From 2d1cc6962e343e1011c9f4d3153db5c6cdda66d9 Mon Sep 17 00:00:00 2001 From: "yaotang.zhang" Date: Wed, 29 Nov 2023 16:06:13 +0900 Subject: [PATCH 01/10] openmx --- .DS_Store | Bin 0 -> 6148 bytes dpdata/openmx/__init__.py | 0 dpdata/openmx/omx.py | 430 ++++++++++++++++++++++++++++++++++++++ dpdata/plugins/openmx.py | 37 ++++ 4 files changed, 467 insertions(+) create mode 100644 .DS_Store create mode 100644 dpdata/openmx/__init__.py create mode 100644 dpdata/openmx/omx.py create mode 100644 dpdata/plugins/openmx.py diff --git a/.DS_Store b/.DS_Store new file mode 100644 index 0000000000000000000000000000000000000000..78532124a428b9f4640ae378a8e92937eac52695 GIT binary patch literal 6148 zcmeHK%}T>S5Z<-5O({YSiXIod7L2V3#Y>3w1&ruHr6#0kFlI}WnnNk%sxRc5_&m<+ zZVtiVQN+%`>^D0U$GF9vAfYq~lQ+t248jc5I=#16_u^JDZ zfjAkRuGc+l@9^mCa{8RSr1DMk$boVtI|eIw2cx#6SAUTvGJOPpRa4~>5(C5lF+dD# zAOq$wu=*Rgc3LtqKn(oM0PYV06wx(UYE)YXGZ6&FVpzQ zua{7d7$64z83VjM@h2WE%ABp=mWOAp0DS;O!MqX;5U^{P0O;U8a-f1bF3^TN*I=m; UM?t?T2c(ODB7_=Z;1?M90u|LuzW@LL literal 0 HcmV?d00001 diff --git a/dpdata/openmx/__init__.py b/dpdata/openmx/__init__.py new file mode 100644 index 00000000..e69de29b diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py new file mode 100644 index 00000000..76f84c55 --- /dev/null +++ b/dpdata/openmx/omx.py @@ -0,0 +1,430 @@ +#!/usr/bin/python3 +import warnings + +import numpy as np + +from abc import ABC + +from scipy import constants + +AVOGADRO = constants.Avogadro # Avagadro constant +ELE_CHG = constants.elementary_charge # Elementary Charge, in C +BOHR = constants.value("atomic unit of length") # Bohr, in m +HARTREE = constants.value("atomic unit of energy") # Hartree, in Jole +RYDBERG = constants.Rydberg * constants.h * constants.c # Rydberg, in Jole + +# energy conversions +econvs = { + "eV": 1.0, + "hartree": HARTREE / ELE_CHG, + "kJ_mol": 1 / (ELE_CHG * AVOGADRO / 1000), + "kcal_mol": 1 / (ELE_CHG * AVOGADRO / 1000 / 4.184), + "rydberg": RYDBERG / ELE_CHG, + "J": 1 / ELE_CHG, + "kJ": 1000 / ELE_CHG, +} + +# length conversions +lconvs = { + "angstrom": 1.0, + "bohr": BOHR * 1e10, + "nm": 10.0, + "m": 1e10, +} + + +def check_unit(unit): + if unit not in econvs.keys() and unit not in lconvs.keys(): + try: + eunit = unit.split("/")[0] + lunit = unit.split("/")[1] + if eunit not in econvs.keys(): + raise RuntimeError(f"Invaild unit: {unit}") + if lunit not in lconvs.keys(): + raise RuntimeError(f"Invalid unit: {unit}") + except Exception: + raise RuntimeError(f"Invalid unit: {unit}") + + +class Conversion(ABC): + def __init__(self, unitA, unitB, check=True): + """Parent class for unit conversion. + + Parameters + ---------- + unitA : str + unit to be converted + unitB : str + unit which unitA is converted to, i.e. `1 unitA = self._value unitB` + check : bool + whether to check unit validity + + Examples + -------- + >>> conv = Conversion("foo", "bar", check=False) + >>> conv.set_value("10.0") + >>> print(conv) + 1 foo = 10.0 bar + >>> conv.value() + 10.0 + """ + if check: + check_unit(unitA) + check_unit(unitB) + self.unitA = unitA + self.unitB = unitB + self._value = 0.0 + + def value(self): + return self._value + + def set_value(self, value): + self._value = value + + def __repr__(self): + return f"1 {self.unitA} = {self._value} {self.unitB}" + + def __str__(self): + return self.__repr__() + + +class EnergyConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for energy conversion. + + Examples + -------- + >>> conv = EnergyConversion("eV", "kcal_mol") + >>> conv.value() + 23.06054783061903 + """ + super().__init__(unitA, unitB) + self.set_value(econvs[unitA] / econvs[unitB]) + + +class LengthConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for length conversion. + + Examples + -------- + >>> conv = LengthConversion("angstrom", "nm") + >>> conv.value() + 0.1 + """ + super().__init__(unitA, unitB) + self.set_value(lconvs[unitA] / lconvs[unitB]) + + +class ForceConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for force conversion. + + Parameters + ---------- + unitA, unitB : str + in format of "energy_unit/length_unit" + + Examples + -------- + >>> conv = ForceConversion("kJ_mol/nm", "eV/angstrom") + >>> conv.value() + 0.0010364269656262175 + """ + super().__init__(unitA, unitB) + econv = EnergyConversion(unitA.split("/")[0], unitB.split("/")[0]).value() + lconv = LengthConversion(unitA.split("/")[1], unitB.split("/")[1]).value() + self.set_value(econv / lconv) + + +class PressureConversion(Conversion): + def __init__(self, unitA, unitB): + """Class for pressure conversion. + + Parameters + ---------- + unitA, unitB : str + in format of "energy_unit/length_unit^3", or in `["Pa", "pa", "kPa", "kpa", "bar", "kbar"]` + + Examples + -------- + >>> conv = PressureConversion("kbar", "eV/angstrom^3") + >>> conv.value() + 0.0006241509074460763 + """ + super().__init__(unitA, unitB, check=False) + unitA, factorA = self._convert_unit(unitA) + unitB, factorB = self._convert_unit(unitB) + eunitA, lunitA = self._split_unit(unitA) + eunitB, lunitB = self._split_unit(unitB) + econv = EnergyConversion(eunitA, eunitB).value() * factorA / factorB + lconv = LengthConversion(lunitA, lunitB).value() + self.set_value(econv / lconv**3) + + def _convert_unit(self, unit): + if unit == "Pa" or unit == "pa": + return "J/m^3", 1 + elif unit == "kPa" or unit == "kpa": + return "kJ/m^3", 1 + elif unit == "GPa" or unit == "Gpa": + return "kJ/m^3", 1e6 + elif unit == "bar": + return "J/m^3", 1e5 + elif unit == "kbar": + return "kJ/m^3", 1e5 + else: + return unit, 1 + + def _split_unit(self, unit): + eunit = unit.split("/")[0] + lunit = unit.split("/")[1][:-2] + return eunit, lunit + + +# from ..unit import ( +# EnergyConversion, +# ForceConversion, +# LengthConversion, +# PressureConversion, +# ) + +ry2ev = EnergyConversion("rydberg", "eV").value() +kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() + +length_convert = LengthConversion("bohr", "angstrom").value() +energy_convert = EnergyConversion("hartree", "eV").value() +force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() + +### operation start ### + +import os, sys +from collections import OrderedDict + +### commentted out on 2023/11/26 ### +# def load_param_file(fname): +# # atom_names=load_atom(fname, "Atoms.SpeciesAndCoordinates") +# # cell=load_cell(fname, "Atoms.UnitVectors") +# ### future request: read from .md not .dat ### +# with open(fname, "r") as dat_file: +# lines = dat_file.readlines() +# atom_names, cell = [], [] +# atom_names_mode, cell_mode = False, False +# for line in lines: +# if "" in line: +# atom_names_mode = False +# elif atom_names_mode: +# parts = line.split() +# atom_names.append(parts[1]) +# elif "" in line: +# cell_mode = False +# elif cell_mode: +# parts = line.split() +# cell.append(parts) +# natoms=len(atom_names) +# atom_names = list(OrderedDict.fromkeys(set(atom_names))) #注: Python3.7以降 +# # atom_names = list(set(atom_names)) #注: Python3.7以前 +# ntypes=len(atom_names) +# cell=np.array(cell).astype(float) +# atom_numbs = [0] * ntypes +# atom_types = [] +# coords_mode = False +# for line in lines: +# if "" in line: +# coords_mode = False +# elif coords_mode: +# parts = line.split() +# for i, atom_name in enumerate(atom_names): +# if parts[1] == atom_name: +# atom_numbs[i]+=1 +# atom_types.append(i) +# if natoms != len(atom_types): +# raise ValueError("Input file is incorrect.") +# else: +# atom_types = np.array(atom_types) +# ## checking output ## +# # atom_names=symbols +# # atom_numbs=[4,1] +# # atom_types=np.array([1,0,0,0,0]) +# # cell=10*np.eye(3) +# return atom_names, atom_numbs, atom_types, cell + + +### modified on 2023/11/26 ### +def load_param_file(fname, mdname): + ### future request: read from .md not .dat ### + with open(fname, "r") as dat_file: + lines = dat_file.readlines() + atom_names = [] + atom_names_mode, cell_mode = False, False + for line in lines: + if "" in line: + atom_names_mode = False + elif atom_names_mode: + parts = line.split() + atom_names.append(parts[1]) + natoms = len(atom_names) + atom_names = list(OrderedDict.fromkeys(set(atom_names))) # 注: Python3.7以降 + # atom_names = list(set(atom_names)) #注: Python3.7以前 + ntypes = len(atom_names) + atom_numbs = [0] * ntypes + atom_types = [] + coords_mode = False + for line in lines: + if "" in line: + coords_mode = False + elif coords_mode: + parts = line.split() + for i, atom_name in enumerate(atom_names): + if parts[1] == atom_name: + atom_numbs[i] += 1 + atom_types.append(i) + + if natoms != len(atom_types): + raise ValueError("Input file is incorrect.") + else: + atom_types = np.array(atom_types) + + with open(mdname, "r") as md_file: + lines = md_file.readlines() + cnt = 0 + cell, cells = [], [] + for index, line in enumerate(lines): + if "Cell_Vectors=" in line: + parts = line.split() + cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) + cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) + cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) + cells.append(cell) + cell = [] + cells = np.array(cells) + + ## Raise error if files are inconsistent ## + # if (cells[0] != cell_init).all(): + # raise ValueError("There is a consistency between input files.") + + ## checking output ## + # atom_names=['H','C'] + # atom_numbs=[4,1] + # atom_types=np.array([1,0,0,0,0]) + # cell=10*np.eye(3) + return atom_names, atom_numbs, atom_types, cells + + +def load_data(mdname, atom_names, natoms, begin=0, step=1, convert=1.0): + with open(mdname, "r") as md_file: + lines = md_file.readlines() + cnt = 0 + coord, coords = [], [] + for index, line in enumerate(lines): + # future request + if "time" in line: + continue + ## depend on atom_numbs ## + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + # elif f"{atom_names[0]} " in line or f"{atom_names[1]} " in line: + # elif f"{atom_names[0]} " in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coord.append(for_line) + if cnt == natoms: + coords.append(coord) + cnt = 0 + coord = [] + coords = np.array(coords) + steps = [str(i) for i in range(1, coords.shape[0] + 1)] + ## checking output ## + # coords = np.random.rand(200,5,3) + # steps = [str(i) for i in range(1, coords.shape[0]+1)] + return coords, steps + + +def to_system_data(fname, mdname, begin=0, step=1): + data = {} + ( + data["atom_names"], + data["atom_numbs"], + data["atom_types"], + data["cells"], + ) = load_param_file(fname, mdname) + data["coords"], csteps = load_data( + mdname, + data["atom_names"], + np.sum(data["atom_numbs"]), + begin=begin, + step=step, + convert=length_convert, + ) + data["orig"] = np.zeros(3) + # data["cells"]= np.array([cell for _ in range(len(csteps))]) + return data, csteps + + +def to_system_label(fname, mdname, data, begin=0, step=1): + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + with open(mdname, "r") as md_file: + lines = md_file.readlines() + cnt = 0 + energy = [] + field, fields = [], [] + for index, line in enumerate(lines): + if "time" in line: + parts = line.split() + evp_line = float(parts[4]) # Hartree + energy.append(evp_line) + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[4]), float(parts[5]), float(parts[6])] + field.append(for_line) + if cnt == np.sum(data["atom_numbs"]): + fields.append(field) + cnt = 0 + field = [] + energy = energy_convert * np.array(energy) # Hartree->eV + force = force_convert * np.array(fields) + ## checking output ## + # energy=np.array([-29933]*200) + # force=np.random.rand(200,5,3) + # esteps=[str(i) for i in range(1, 201)] + return energy, force + + +if __name__ == "__main__": + label = 1 + file_name = "Methane" + fname = f"../../{label}0.data/{file_name}.dat" + mdname = f"../../{label}0.data/{file_name}.md" + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + coords, steps = load_data(mdname, atom_names, np.sum(atom_numbs)) + data, csteps = to_system_data(fname, mdname, begin=0, step=1) + energy, force = to_system_label(fname, mdname, data, begin=0, step=1) + print(atom_names) + print(atom_numbs) + print(atom_types) + # print(cells) + print(cells.shape) + print(coords.shape) + # print(data["coords"].shape) + # print(data["cells"]) + # print(data["cells"].shape) + # print(csteps) + # print(energy) + # print(len(energy)) + # print(force) + # print(force.shape) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py new file mode 100644 index 00000000..8f9b55fb --- /dev/null +++ b/dpdata/plugins/openmx.py @@ -0,0 +1,37 @@ +import dpdata.md.pbc +import dpdata.openmx.omx +from dpdata.format import Format + + +@Format.register("openmx") +class QECPTrajFormat(Format): + @Format.post("rot_lower_triangular") + def from_system(self, file_name, begin=0, step=1, **kwargs): + fname=f"{file_name}.dat" + mdname=f"{file_name}.md" + + data, _ = dpdata.openmx.omx.to_system_data( + fname, mdname, begin=begin, step=step + ) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + return data + + @Format.post("rot_lower_triangular") + def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): + fname=f"{file_name}.dat" + mdname=f"{file_name}.md" + + data, cs = dpdata.openmx.omx.to_system_data( + fname, mdname, begin=begin, step=step + ) + data["coords"] = dpdata.md.pbc.apply_pbc( + data["coords"], + data["cells"], + ) + data["energies"], data["forces"] = dpdata.openmx.omx.to_system_label( + fname, mdname, data, begin=begin, step=step + ) + return data From 9f0aa4086e9bfd4ba492139171b0ca906c468765 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Sat, 2 Dec 2023 21:30:51 +0900 Subject: [PATCH 02/10] Add unittest for openmx --- .DS_Store | Bin 6148 -> 8196 bytes dpdata/openmx/omx.py | 204 +- tests/openmx/Cdia.dat | 85 + tests/openmx/Cdia.md | 18000 +++++++++++++++++++ tests/openmx/Graphite.dat | 97 + tests/openmx/Graphite.md | 34000 ++++++++++++++++++++++++++++++++++++ tests/openmx/H2O.dat | 70 + tests/openmx/H2O.md | 1000 ++ tests/openmx/Methane.dat | 73 + tests/openmx/Methane.md | 1400 ++ tests/test_openmx.py | 70 + tests/test_qe_cp_traj.py | 25 +- 12 files changed, 54832 insertions(+), 192 deletions(-) create mode 100644 tests/openmx/Cdia.dat create mode 100644 tests/openmx/Cdia.md create mode 100644 tests/openmx/Graphite.dat create mode 100644 tests/openmx/Graphite.md create mode 100644 tests/openmx/H2O.dat create mode 100644 tests/openmx/H2O.md create mode 100644 tests/openmx/Methane.dat create mode 100644 tests/openmx/Methane.md create mode 100644 tests/test_openmx.py diff --git a/.DS_Store b/.DS_Store index 78532124a428b9f4640ae378a8e92937eac52695..2e4079314f0b25fae89affecb6ac29a2a3d5a047 100644 GIT binary patch literal 8196 zcmeHM&2Jk;6n~St&AOrKCe0TWNGp6nYH&jmRYVBYbrM1NN*YHcQCr;onAqE{XRO_I z++aoW6_5~TkoXIbIMRQBBUcVw_y;&}LgGZ<%P$5A-n@AqGrxJW>)8MR zsdl`#0Tuwjz$&OYfz263jEg!{#uCXiQiArd6>!%HxPyIjNLvdu0vZ90fJQ(gpb_{# zAb{^|QH*om`)X9T8Uc;KONoGZK3G@IgVEn{l22g9EgmJev-%}xuKBc;z2B_4y2-}ZZ!fLfnfy1 z-Ms*1Xn+rK?*4uU$IAc8A`RzKJ$MTo2*8FGP~?5IX22noJ<%RPl=Jmd&e!;@MYG-2QY`)If%%e>^nUjmNYvCWR5$7v<3=ZYI%Wy2$5#+r6lk+x(-o(mm z@X$vSIS;+K5TX1`4`Yp-heB#G7zqT*KV(q8gnDhPHpa1Yx&p;>b)9b1PQJeU?6dCj1dn&hDNNLViBv0P5uU28n6|dqA;*YEc%ru3LM^&S!wBh+{r-U+hBj-^>hZ(C zc4)B8syvQ)OK1vjxR9NY3Qsapt!=wLYm{#PCDDaaWhZ6cRE!BF#Q+X||E=VWnN*Ze zvd1{1#bT-QQ6e$m2Bz(Yc(j_(g>T?H_z|ALFYr7334fCUnImtI8)TKdM{bi3$X&8a zT+$>yd93Wm(qk>2-kCxo>}0k%cc?R(njI+u7gV%`38b6nfBzrpoOCdafJR`n2#~@? zZKH}Y(+7Ayytr#ySRY{(Mdo`(*9Y=cl4@2ZFR24Rrg!UCh36_z62*~_S P(C>f!{+CJk5;o5P3s@$& delta 145 zcmZp1XfcprU|?W$DortDU=RQ@Ie-{MGjdEU6q~50D9QxlfW=A}5|he{3zBm3lO`4} zpKKt*GWn$7`^~*#Rg4=O`dJpUb8rYU162co05_0u1(~w3@H_Klei=&zkTB33kZ~ZI T1w;cmAp1a0VAvebGlv-fo}m~m diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py index 76f84c55..d532e922 100644 --- a/dpdata/openmx/omx.py +++ b/dpdata/openmx/omx.py @@ -3,190 +3,12 @@ import numpy as np -from abc import ABC - -from scipy import constants - -AVOGADRO = constants.Avogadro # Avagadro constant -ELE_CHG = constants.elementary_charge # Elementary Charge, in C -BOHR = constants.value("atomic unit of length") # Bohr, in m -HARTREE = constants.value("atomic unit of energy") # Hartree, in Jole -RYDBERG = constants.Rydberg * constants.h * constants.c # Rydberg, in Jole - -# energy conversions -econvs = { - "eV": 1.0, - "hartree": HARTREE / ELE_CHG, - "kJ_mol": 1 / (ELE_CHG * AVOGADRO / 1000), - "kcal_mol": 1 / (ELE_CHG * AVOGADRO / 1000 / 4.184), - "rydberg": RYDBERG / ELE_CHG, - "J": 1 / ELE_CHG, - "kJ": 1000 / ELE_CHG, -} - -# length conversions -lconvs = { - "angstrom": 1.0, - "bohr": BOHR * 1e10, - "nm": 10.0, - "m": 1e10, -} - - -def check_unit(unit): - if unit not in econvs.keys() and unit not in lconvs.keys(): - try: - eunit = unit.split("/")[0] - lunit = unit.split("/")[1] - if eunit not in econvs.keys(): - raise RuntimeError(f"Invaild unit: {unit}") - if lunit not in lconvs.keys(): - raise RuntimeError(f"Invalid unit: {unit}") - except Exception: - raise RuntimeError(f"Invalid unit: {unit}") - - -class Conversion(ABC): - def __init__(self, unitA, unitB, check=True): - """Parent class for unit conversion. - - Parameters - ---------- - unitA : str - unit to be converted - unitB : str - unit which unitA is converted to, i.e. `1 unitA = self._value unitB` - check : bool - whether to check unit validity - - Examples - -------- - >>> conv = Conversion("foo", "bar", check=False) - >>> conv.set_value("10.0") - >>> print(conv) - 1 foo = 10.0 bar - >>> conv.value() - 10.0 - """ - if check: - check_unit(unitA) - check_unit(unitB) - self.unitA = unitA - self.unitB = unitB - self._value = 0.0 - - def value(self): - return self._value - - def set_value(self, value): - self._value = value - - def __repr__(self): - return f"1 {self.unitA} = {self._value} {self.unitB}" - - def __str__(self): - return self.__repr__() - - -class EnergyConversion(Conversion): - def __init__(self, unitA, unitB): - """Class for energy conversion. - - Examples - -------- - >>> conv = EnergyConversion("eV", "kcal_mol") - >>> conv.value() - 23.06054783061903 - """ - super().__init__(unitA, unitB) - self.set_value(econvs[unitA] / econvs[unitB]) - - -class LengthConversion(Conversion): - def __init__(self, unitA, unitB): - """Class for length conversion. - - Examples - -------- - >>> conv = LengthConversion("angstrom", "nm") - >>> conv.value() - 0.1 - """ - super().__init__(unitA, unitB) - self.set_value(lconvs[unitA] / lconvs[unitB]) - - -class ForceConversion(Conversion): - def __init__(self, unitA, unitB): - """Class for force conversion. - - Parameters - ---------- - unitA, unitB : str - in format of "energy_unit/length_unit" - - Examples - -------- - >>> conv = ForceConversion("kJ_mol/nm", "eV/angstrom") - >>> conv.value() - 0.0010364269656262175 - """ - super().__init__(unitA, unitB) - econv = EnergyConversion(unitA.split("/")[0], unitB.split("/")[0]).value() - lconv = LengthConversion(unitA.split("/")[1], unitB.split("/")[1]).value() - self.set_value(econv / lconv) - - -class PressureConversion(Conversion): - def __init__(self, unitA, unitB): - """Class for pressure conversion. - - Parameters - ---------- - unitA, unitB : str - in format of "energy_unit/length_unit^3", or in `["Pa", "pa", "kPa", "kpa", "bar", "kbar"]` - - Examples - -------- - >>> conv = PressureConversion("kbar", "eV/angstrom^3") - >>> conv.value() - 0.0006241509074460763 - """ - super().__init__(unitA, unitB, check=False) - unitA, factorA = self._convert_unit(unitA) - unitB, factorB = self._convert_unit(unitB) - eunitA, lunitA = self._split_unit(unitA) - eunitB, lunitB = self._split_unit(unitB) - econv = EnergyConversion(eunitA, eunitB).value() * factorA / factorB - lconv = LengthConversion(lunitA, lunitB).value() - self.set_value(econv / lconv**3) - - def _convert_unit(self, unit): - if unit == "Pa" or unit == "pa": - return "J/m^3", 1 - elif unit == "kPa" or unit == "kpa": - return "kJ/m^3", 1 - elif unit == "GPa" or unit == "Gpa": - return "kJ/m^3", 1e6 - elif unit == "bar": - return "J/m^3", 1e5 - elif unit == "kbar": - return "kJ/m^3", 1e5 - else: - return unit, 1 - - def _split_unit(self, unit): - eunit = unit.split("/")[0] - lunit = unit.split("/")[1][:-2] - return eunit, lunit - - -# from ..unit import ( -# EnergyConversion, -# ForceConversion, -# LengthConversion, -# PressureConversion, -# ) +from ..unit import ( + EnergyConversion, + ForceConversion, + LengthConversion, + PressureConversion, +) ry2ev = EnergyConversion("rydberg", "eV").value() kbar2evperang3 = PressureConversion("kbar", "eV/angstrom^3").value() @@ -195,8 +17,6 @@ def _split_unit(self, unit): energy_convert = EnergyConversion("hartree", "eV").value() force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() -### operation start ### - import os, sys from collections import OrderedDict @@ -271,8 +91,10 @@ def load_param_file(fname, mdname): parts = line.split() atom_names.append(parts[1]) natoms = len(atom_names) - atom_names = list(OrderedDict.fromkeys(set(atom_names))) # 注: Python3.7以降 - # atom_names = list(set(atom_names)) #注: Python3.7以前 + atom_names_original=atom_names + atom_names = list(OrderedDict.fromkeys(set(atom_names))) # Python>=3.7 + atom_names = sorted(atom_names, key=atom_names_original.index) + # atom_names = list(set(atom_names)) # Python<3.7 ntypes = len(atom_names) atom_numbs = [0] * ntypes atom_types = [] @@ -418,8 +240,8 @@ def to_system_label(fname, mdname, data, begin=0, step=1): print(atom_numbs) print(atom_types) # print(cells) - print(cells.shape) - print(coords.shape) + # print(cells.shape) + # print(coords.shape) # print(data["coords"].shape) # print(data["cells"]) # print(data["cells"].shape) @@ -427,4 +249,4 @@ def to_system_label(fname, mdname, data, begin=0, step=1): # print(energy) # print(len(energy)) # print(force) - # print(force.shape) + # print(force.shape) \ No newline at end of file diff --git a/tests/openmx/Cdia.dat b/tests/openmx/Cdia.dat new file mode 100644 index 00000000..0494fef2 --- /dev/null +++ b/tests/openmx/Cdia.dat @@ -0,0 +1,85 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name cdia +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 0 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 1 + + +# +# Atoms +# + +Atoms.Number 16 +Atoms.SpeciesAndCoordinates.Unit Ang + + +Atoms.UnitVectors.Unit Ang + + +# +# SCF or Electronic System +# + +scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization off # On|Off|NC +scf.ElectronicTemperature 300.0 # default=300 (K) +scf.energycutoff 150.0 # default=150 (Ry) +scf.maxIter 100 # default=40 +scf.EigenvalueSolver band # DC|GDC|Cluster|Band +scf.Kgrid 1 1 1 # means n1 x n2 x n3 +scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.30 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.700 # default=0.40 +scf.Mixing.History 7 # default=5 +scf.Mixing.StartPulay 5 # default=6 +scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) + +# +# MD or Geometry Optimization +# + +MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH +MD.maxIter 1000 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +NH.Mass.HeatBath 30.0 # default = 20.0 + + diff --git a/tests/openmx/Cdia.md b/tests/openmx/Cdia.md new file mode 100644 index 00000000..aaf08b74 --- /dev/null +++ b/tests/openmx/Cdia.md @@ -0,0 +1,18000 @@ +16 +time= 0.000 (fs) Energy= -92.36862 (Hartree) Temperature= 1000.000 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00000 0.00000 0.00000 0.00014 0.00014 0.00014 1256.45850 -861.48374 811.54298 -0.00000 0.00000 0.00000 0.00000 + C 0.89000 0.89000 0.89000 -0.00014 -0.00014 -0.00014 882.40482 565.72763 -931.71659 -0.00000 0.00000 0.00000 0.00000 + C 0.00000 1.78000 1.78000 0.00014 0.00014 0.00014 -551.17521 566.15750 -1032.41590 0.00000 0.00000 0.00000 0.00000 + C 0.89000 2.67000 2.67000 -0.00014 -0.00014 -0.00014 693.02113 -750.09550 1255.03698 0.00000 0.00000 0.00000 0.00000 + C 1.78000 0.00000 1.78000 0.00014 0.00014 0.00014 -333.89571 -460.81812 1327.57570 0.00000 0.00000 0.00000 0.00000 + C 2.67000 0.89000 2.67000 -0.00014 -0.00014 -0.00014 1416.30745 -77.37692 538.42721 0.00000 0.00000 0.00000 0.00000 + C 1.78000 1.78000 3.56000 0.00014 0.00014 0.00014 -795.00729 -235.39200 -1362.13833 0.00000 0.00000 0.00000 0.00000 + C 2.67000 2.67000 4.45000 -0.00014 -0.00014 -0.00014 -627.51673 -1540.14736 722.98974 0.00000 0.00000 0.00000 0.00000 + C 1.78000 1.78000 0.00000 0.00014 0.00014 0.00014 -919.74613 -800.56884 -1252.06266 0.00000 0.00000 0.00000 0.00000 + C 2.67000 2.67000 0.89000 -0.00014 -0.00014 -0.00014 -760.70413 601.59485 -770.00919 0.00000 0.00000 0.00000 0.00000 + C 1.78000 3.56000 1.78000 0.00014 0.00014 0.00014 162.15275 954.20631 339.09932 0.00000 0.00000 0.00000 0.00000 + C 2.67000 4.45000 2.67000 -0.00014 -0.00014 -0.00014 -1162.47779 351.32315 5.68931 0.00000 0.00000 0.00000 0.00000 + C 3.56000 1.78000 1.78000 0.00014 0.00014 0.00014 87.41010 903.80807 -763.45419 -0.00000 0.00000 0.00000 0.00000 + C 4.45000 2.67000 2.67000 -0.00014 -0.00014 -0.00014 1194.33017 -397.25325 936.60234 -0.00000 0.00000 0.00000 0.00000 + C 3.56000 3.56000 3.56000 0.00014 0.00014 0.00014 -228.17545 808.98544 -872.32284 -0.00000 0.00000 0.00000 0.00000 + C 4.45000 4.45000 4.45000 -0.00014 -0.00014 -0.00014 -313.38649 371.33279 1047.15614 -0.00000 0.00000 0.00000 0.00000 +16 +time= 1.000 (fs) Energy= -92.36535 (Hartree) Temperature= 999.884 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01257 3.55139 3.56812 -0.00390 0.00772 -0.00359 1256.75639 -861.18588 811.84084 0.00147 0.00000 0.00000 0.00000 + C 0.89882 4.45565 4.44068 -0.00957 -0.01047 0.01223 882.10692 565.42977 -932.01446 -0.00103 0.00000 0.00000 0.00000 + C -0.00551 1.78566 1.76968 0.00579 -0.00694 0.01047 -550.87732 566.45536 -1032.11804 -0.00060 0.00000 0.00000 0.00000 + C 0.89693 2.66250 2.68255 -0.00754 0.00770 -0.01823 692.72323 -750.39335 1254.73911 -0.00077 0.00000 0.00000 0.00000 + C 1.77666 -0.00461 1.79328 0.01410 0.00241 -0.00575 -333.59782 -460.52026 1327.87356 0.00007 0.00000 0.00000 0.00000 + C 2.68416 0.88922 2.67538 -0.00714 -0.00207 -0.00750 1416.00956 -77.67478 538.12934 -0.00081 0.00000 0.00000 0.00000 + C 1.77205 1.77765 3.54638 0.01278 -0.00897 0.02184 -794.70940 -235.09414 -1361.84047 0.00140 0.00000 0.00000 0.00000 + C 2.66372 2.65460 4.45723 -0.00327 0.01853 -0.01510 -627.81463 -1540.44522 722.69188 0.00176 0.00000 0.00000 0.00000 + C 1.77081 1.77200 -0.01252 0.01047 0.00839 0.01096 -919.44823 -800.27098 -1251.76480 -0.00008 0.00000 0.00000 0.00000 + C 2.66239 2.67601 0.88230 0.00411 -0.00375 0.00349 -761.00201 601.29698 -770.30706 -0.00228 0.00000 0.00000 0.00000 + C 1.78162 3.56954 1.78339 -0.00557 -0.00818 0.00234 162.45065 954.50417 339.39719 -0.00033 0.00000 0.00000 0.00000 + C 2.65837 4.45351 2.67005 0.01204 -0.00022 -0.01048 -1162.77568 351.02529 5.39145 0.00070 0.00000 0.00000 0.00000 + C 3.56088 1.78904 1.77237 0.00039 -0.00273 0.01015 87.70800 904.10593 -763.15633 0.00043 0.00000 0.00000 0.00000 + C 4.46194 2.66602 2.67936 -0.01893 0.00796 -0.01319 1194.03229 -397.55112 936.30447 0.00119 0.00000 0.00000 0.00000 + C 3.55772 0.00809 -0.00872 -0.00109 -0.01118 0.01927 -227.87756 809.28330 -872.02498 -0.00206 0.00000 0.00000 0.00000 + C 4.44686 0.89371 0.90047 -0.00261 0.00185 -0.01698 -313.68438 371.03493 1046.85828 0.00093 0.00000 0.00000 0.00000 +16 +time= 2.000 (fs) Energy= -92.35630 (Hartree) Temperature= 916.830 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02497 3.54309 3.57609 -0.00801 0.01488 -0.00740 1240.74447 -829.35367 797.09465 0.00267 0.00000 0.00000 0.00000 + C 0.90725 4.46088 4.43186 -0.01838 -0.02028 0.02416 842.63507 522.19288 -881.51730 -0.00198 0.00000 0.00000 0.00000 + C -0.01078 1.79104 1.75979 0.01168 -0.01397 0.02029 -527.00269 537.81918 -988.92173 -0.00091 0.00000 0.00000 0.00000 + C 0.90354 2.65531 2.69434 -0.01522 0.01602 -0.03549 661.59121 -718.64928 1179.50356 -0.00143 0.00000 0.00000 0.00000 + C 1.77391 -0.00911 1.80632 0.02710 0.00454 -0.01166 -275.35520 -450.61635 1304.26057 0.00012 0.00000 0.00000 0.00000 + C 2.69803 0.88836 2.68045 -0.01363 -0.00364 -0.01412 1386.63196 -86.26234 507.20842 -0.00193 0.00000 0.00000 0.00000 + C 1.76463 1.77493 3.53367 0.02544 -0.01819 0.04285 -741.95910 -272.21162 -1271.66109 0.00316 0.00000 0.00000 0.00000 + C 2.65731 2.63996 4.46383 -0.00705 0.03600 -0.02887 -641.41485 -1463.99246 660.36223 0.00347 0.00000 0.00000 0.00000 + C 1.76204 1.76434 -0.02458 0.02057 0.01602 0.02133 -876.27571 -765.68159 -1206.55762 0.00017 0.00000 0.00000 0.00000 + C 2.65495 2.68187 0.87474 0.00834 -0.00711 0.00723 -744.09428 585.84203 -755.94265 -0.00467 0.00000 0.00000 0.00000 + C 1.78302 3.57875 1.78689 -0.01083 -0.01614 0.00372 139.42769 920.74488 349.14276 -0.00082 0.00000 0.00000 0.00000 + C 2.64724 4.45701 2.66967 0.02381 -0.00057 -0.01964 -1113.13268 350.11766 -37.92135 0.00143 0.00000 0.00000 0.00000 + C 3.56177 1.79797 1.76516 0.00028 -0.00558 0.01947 89.31366 892.90622 -721.25433 0.00089 0.00000 0.00000 0.00000 + C 4.47310 2.66238 2.68818 -0.03716 0.01617 -0.02549 1115.85371 -364.67806 881.87969 0.00243 0.00000 0.00000 0.00000 + C 3.55540 0.01572 -0.01664 -0.00217 -0.02108 0.03602 -232.42920 763.11562 -792.43311 -0.00430 0.00000 0.00000 0.00000 + C 4.44362 0.89750 0.91024 -0.00486 0.00312 -0.03251 -324.53407 378.70690 976.75729 0.00169 0.00000 0.00000 0.00000 +16 +time= 3.000 (fs) Energy= -92.34350 (Hartree) Temperature= 769.777 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03706 3.53541 3.58376 -0.01216 0.02116 -0.01119 1208.35507 -768.35109 766.97144 0.00361 0.00000 0.00000 0.00000 + C 0.91492 4.46526 4.42404 -0.02581 -0.02892 0.03520 767.14560 438.58662 -782.07238 -0.00270 0.00000 0.00000 0.00000 + C -0.01557 1.79585 1.75073 0.01718 -0.02033 0.02869 -478.99038 480.31903 -905.55319 -0.00099 0.00000 0.00000 0.00000 + C 0.90953 2.64878 2.70468 -0.02235 0.02395 -0.05058 599.05933 -652.88288 1033.41934 -0.00190 0.00000 0.00000 0.00000 + C 1.77228 -0.01343 1.81889 0.03816 0.00665 -0.01759 -163.41440 -432.13857 1256.82215 0.00004 0.00000 0.00000 0.00000 + C 2.71134 0.88735 2.68494 -0.01908 -0.00482 -0.01945 1331.07499 -101.42368 449.14361 -0.00332 0.00000 0.00000 0.00000 + C 1.75826 1.77145 3.52271 0.03691 -0.02642 0.06125 -637.16596 -347.63126 -1095.15100 0.00508 0.00000 0.00000 0.00000 + C 2.65060 2.62680 4.46924 -0.01060 0.05107 -0.04036 -670.91111 -1316.00630 541.36031 0.00487 0.00000 0.00000 0.00000 + C 1.75413 1.75734 -0.03577 0.02963 0.02270 0.03050 -791.67828 -699.92065 -1119.03033 0.00062 0.00000 0.00000 0.00000 + C 2.64785 2.68744 0.86747 0.01239 -0.01002 0.01111 -709.99224 556.72999 -726.45519 -0.00707 0.00000 0.00000 0.00000 + C 1.78397 3.58730 1.79053 -0.01550 -0.02328 0.00380 94.76269 854.48036 364.76657 -0.00140 0.00000 0.00000 0.00000 + C 2.63709 4.46049 2.66848 0.03480 -0.00127 -0.02673 -1015.28862 347.92437 -119.13431 0.00233 0.00000 0.00000 0.00000 + C 3.56268 1.80667 1.75874 -0.00039 -0.00827 0.02736 90.54752 870.28224 -641.11293 0.00141 0.00000 0.00000 0.00000 + C 4.48273 2.65940 2.69595 -0.05343 0.02378 -0.03601 962.83118 -298.08436 777.00973 0.00374 0.00000 0.00000 0.00000 + C 3.55298 0.02249 -0.02308 -0.00334 -0.02901 0.04937 -241.52029 676.33140 -643.87490 -0.00656 0.00000 0.00000 0.00000 + C 4.44017 0.90142 0.91866 -0.00661 0.00340 -0.04545 -344.81510 391.78478 842.89108 0.00225 0.00000 0.00000 0.00000 +16 +time= 4.000 (fs) Energy= -92.32984 (Hartree) Temperature= 592.912 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04866 3.52859 3.59098 -0.01638 0.02626 -0.01497 1160.17520 -682.20732 722.02075 0.00434 0.00000 0.00000 0.00000 + C 0.92154 4.46846 4.41767 -0.03121 -0.03578 0.04491 661.70875 319.59492 -637.73657 -0.00312 0.00000 0.00000 0.00000 + C -0.01966 1.79981 1.74285 0.02164 -0.02535 0.03493 -408.66690 396.91079 -788.37105 -0.00094 0.00000 0.00000 0.00000 + C 0.91461 2.64323 2.71294 -0.02801 0.03031 -0.06221 507.66035 -554.99215 825.92276 -0.00218 0.00000 0.00000 0.00000 + C 1.77222 -0.01749 1.83075 0.04633 0.00873 -0.02354 -5.74652 -405.46707 1186.22977 -0.00023 0.00000 0.00000 0.00000 + C 2.72388 0.88613 2.68864 -0.02312 -0.00564 -0.02302 1254.46711 -121.61868 369.46680 -0.00492 0.00000 0.00000 0.00000 + C 1.75341 1.76687 3.51428 0.04589 -0.03251 0.07521 -485.47027 -457.66753 -843.57030 0.00699 0.00000 0.00000 0.00000 + C 2.64344 2.61573 4.47300 -0.01282 0.06279 -0.04861 -715.88992 -1107.03018 375.31774 0.00582 0.00000 0.00000 0.00000 + C 1.74742 1.75127 -0.04572 0.03677 0.02824 0.03792 -670.36023 -607.30241 -994.73706 0.00126 0.00000 0.00000 0.00000 + C 2.64125 2.69260 0.86066 0.01606 -0.01247 0.01499 -659.89927 516.12907 -681.72859 -0.00931 0.00000 0.00000 0.00000 + C 1.78427 3.59489 1.79434 -0.01958 -0.02928 0.00225 30.83384 759.54151 381.12181 -0.00194 0.00000 0.00000 0.00000 + C 2.62836 4.46392 2.66618 0.04453 -0.00232 -0.03109 -872.99512 343.19117 -229.92853 0.00332 0.00000 0.00000 0.00000 + C 3.56357 1.81505 1.75346 -0.00163 -0.01060 0.03319 89.15245 837.45115 -528.99058 0.00200 0.00000 0.00000 0.00000 + C 4.49016 2.65739 2.70225 -0.06650 0.03011 -0.04386 743.45219 -200.30169 629.34560 0.00508 0.00000 0.00000 0.00000 + C 3.55042 0.02806 -0.02749 -0.00483 -0.03464 0.05848 -255.70021 557.35240 -440.65722 -0.00872 0.00000 0.00000 0.00000 + C 4.43644 0.90548 0.92523 -0.00747 0.00251 -0.05486 -372.72145 406.41603 656.29467 0.00256 0.00000 0.00000 0.00000 +16 +time= 5.000 (fs) Energy= -92.31828 (Hartree) Temperature= 426.183 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05963 3.52283 3.59761 -0.02074 0.02993 -0.01876 1096.69884 -576.01971 662.73107 0.00490 0.00000 0.00000 0.00000 + C 0.92689 4.47018 4.41313 -0.03410 -0.04036 0.05287 534.96387 172.45510 -453.97933 -0.00316 0.00000 0.00000 0.00000 + C -0.02286 1.80275 1.73639 0.02440 -0.02853 0.03835 -320.46396 293.26274 -646.52989 -0.00075 0.00000 0.00000 0.00000 + C 0.91855 2.63892 2.71865 -0.03117 0.03415 -0.06932 393.61410 -431.57307 571.34023 -0.00232 0.00000 0.00000 0.00000 + C 1.77408 -0.02120 1.84168 0.05096 0.01085 -0.02949 186.21276 -370.91173 1093.16096 -0.00068 0.00000 0.00000 0.00000 + C 2.73552 0.88467 2.69139 -0.02566 -0.00618 -0.02454 1163.40207 -145.53202 275.56340 -0.00651 0.00000 0.00000 0.00000 + C 1.75044 1.76093 3.50893 0.05123 -0.03531 0.08340 -297.07953 -594.09551 -535.05140 0.00859 0.00000 0.00000 0.00000 + C 2.63572 2.60721 4.47475 -0.01267 0.07047 -0.05282 -771.55200 -851.10220 175.40614 0.00627 0.00000 0.00000 0.00000 + C 1.74222 1.74634 -0.05413 0.04148 0.03265 0.04320 -520.44914 -492.66010 -841.25342 0.00191 0.00000 0.00000 0.00000 + C 2.63529 2.69726 0.85444 0.01925 -0.01437 0.01886 -595.72853 466.27010 -622.06155 -0.01122 0.00000 0.00000 0.00000 + C 1.78377 3.60130 1.79826 -0.02299 -0.03387 -0.00103 -50.06368 640.97642 391.93136 -0.00236 0.00000 0.00000 0.00000 + C 2.62144 4.46727 2.66259 0.05267 -0.00370 -0.03225 -691.66845 334.76792 -359.48459 0.00436 0.00000 0.00000 0.00000 + C 3.56440 1.82301 1.74952 -0.00343 -0.01252 0.03664 82.82343 796.54260 -393.39654 0.00255 0.00000 0.00000 0.00000 + C 4.49487 2.65663 2.70675 -0.07540 0.03457 -0.04831 470.80834 -76.42697 450.06515 0.00640 0.00000 0.00000 0.00000 + C 3.54766 0.03222 -0.02949 -0.00679 -0.03781 0.06299 -276.55914 415.81349 -199.99130 -0.01071 0.00000 0.00000 0.00000 + C 4.43239 0.90966 0.92954 -0.00733 0.00044 -0.06009 -404.95897 418.23295 431.54971 0.00273 0.00000 0.00000 0.00000 +16 +time= 6.000 (fs) Energy= -92.31104 (Hartree) Temperature= 304.350 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06980 3.51827 3.60350 -0.02522 0.03207 -0.02250 1017.78599 -455.66499 589.22198 0.00532 0.00000 0.00000 0.00000 + C 0.93086 4.47024 4.41075 -0.03420 -0.04231 0.05862 397.02599 6.05307 -237.53598 -0.00285 0.00000 0.00000 0.00000 + C -0.02507 1.80451 1.73147 0.02509 -0.02951 0.03883 -221.25014 176.71134 -491.52384 -0.00044 0.00000 0.00000 0.00000 + C 0.92122 2.63599 2.72152 -0.03139 0.03464 -0.07145 266.91480 -292.81387 287.57455 -0.00236 0.00000 0.00000 0.00000 + C 1.77807 -0.02448 1.85146 0.05155 0.01299 -0.03531 398.84402 -328.40173 977.92167 -0.00126 0.00000 0.00000 0.00000 + C 2.74616 0.88295 2.69315 -0.02671 -0.00638 -0.02397 1064.48727 -172.19971 175.61455 -0.00792 0.00000 0.00000 0.00000 + C 1.74957 1.75349 3.50700 0.05224 -0.03409 0.08490 -86.41014 -744.45409 -192.48043 0.00959 0.00000 0.00000 0.00000 + C 2.62743 2.60157 4.47433 -0.00948 0.07374 -0.05266 -828.97456 -564.38423 -42.47215 0.00629 0.00000 0.00000 0.00000 + C 1.73870 1.74274 -0.06081 0.04329 0.03595 0.04620 -351.65554 -360.48889 -667.38601 0.00237 0.00000 0.00000 0.00000 + C 2.63010 2.70136 0.84896 0.02191 -0.01569 0.02263 -519.61901 409.54848 -547.73494 -0.01269 0.00000 0.00000 0.00000 + C 1.78232 3.60635 1.80217 -0.02569 -0.03694 -0.00594 -145.68154 504.47408 390.22944 -0.00257 0.00000 0.00000 0.00000 + C 2.61667 4.47048 2.65763 0.05874 -0.00537 -0.03014 -477.54778 321.46490 -495.45921 0.00538 0.00000 0.00000 0.00000 + C 3.56509 1.83051 1.74708 -0.00577 -0.01403 0.03756 69.21713 749.62405 -243.85016 0.00308 0.00000 0.00000 0.00000 + C 4.49648 2.65729 2.70927 -0.07949 0.03665 -0.04906 161.14473 66.35931 252.65194 0.00758 0.00000 0.00000 0.00000 + C 3.54460 0.03483 -0.02889 -0.00913 -0.03857 0.06285 -306.41682 261.53718 60.06667 -0.01237 0.00000 0.00000 0.00000 + C 4.42801 0.91389 0.93139 -0.00611 -0.00269 -0.06087 -437.86441 422.63511 185.16194 0.00286 0.00000 0.00000 0.00000 +16 +time= 7.000 (fs) Energy= -92.30906 (Hartree) Temperature= 248.569 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07903 3.51500 3.60851 -0.02970 0.03265 -0.02607 922.99813 -326.96009 501.54496 0.00559 0.00000 0.00000 0.00000 + C 0.93344 4.46854 4.41079 -0.03154 -0.04144 0.06188 258.87776 -169.80381 3.79271 -0.00224 0.00000 0.00000 0.00000 + C -0.02626 1.80507 1.72812 0.02377 -0.02837 0.03643 -119.04441 55.70485 -334.90455 -0.00002 0.00000 0.00000 0.00000 + C 0.92261 2.63447 2.72146 -0.02866 0.03158 -0.06865 139.20672 -151.85685 -6.40388 -0.00233 0.00000 0.00000 0.00000 + C 1.78424 -0.02726 1.85987 0.04791 0.01511 -0.04079 616.96327 -277.75435 840.79017 -0.00194 0.00000 0.00000 0.00000 + C 2.75580 0.88095 2.69393 -0.02648 -0.00631 -0.02137 963.94209 -200.50410 77.81545 -0.00907 0.00000 0.00000 0.00000 + C 1.75087 1.74455 3.50859 0.04888 -0.02881 0.07957 129.87534 -893.41789 158.46032 0.00985 0.00000 0.00000 0.00000 + C 2.61867 2.59893 4.47171 -0.00301 0.07265 -0.04815 -876.30949 -263.62764 -261.57837 0.00592 0.00000 0.00000 0.00000 + C 1.73695 1.74059 -0.06563 0.04216 0.03803 0.04685 -175.13301 -214.74245 -481.85535 0.00246 0.00000 0.00000 0.00000 + C 2.62576 2.70484 0.84437 0.02400 -0.01655 0.02613 -433.53509 348.21656 -458.94411 -0.01363 0.00000 0.00000 0.00000 + C 1.77978 3.60990 1.80586 -0.02749 -0.03829 -0.01220 -253.73290 355.78073 369.42611 -0.00253 0.00000 0.00000 0.00000 + C 2.61429 4.47351 2.65138 0.06221 -0.00715 -0.02484 -238.05645 302.13965 -625.39227 0.00628 0.00000 0.00000 0.00000 + C 3.56555 1.83749 1.74618 -0.00847 -0.01521 0.03597 46.03560 698.49127 -90.11079 0.00362 0.00000 0.00000 0.00000 + C 4.49481 2.65948 2.70979 -0.07851 0.03621 -0.04607 -167.45375 219.16993 51.35407 0.00857 0.00000 0.00000 0.00000 + C 3.54112 0.03587 -0.02567 -0.01168 -0.03705 0.05815 -347.24322 103.72426 321.86046 -0.01356 0.00000 0.00000 0.00000 + C 4.42334 0.91804 0.93074 -0.00395 -0.00657 -0.05723 -467.39058 415.43994 -65.85493 0.00304 0.00000 0.00000 0.00000 +16 +time= 8.000 (fs) Energy= -92.31186 (Hartree) Temperature= 262.499 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08715 3.51305 3.61251 -0.03391 0.03164 -0.02937 811.79697 -195.52449 399.80138 0.00573 0.00000 0.00000 0.00000 + C 0.93476 4.46510 4.41340 -0.02626 -0.03784 0.06241 131.19003 -344.66807 261.46998 -0.00139 0.00000 0.00000 0.00000 + C -0.02648 1.80445 1.72624 0.02082 -0.02536 0.03163 -21.54318 -61.75321 -187.62024 0.00046 0.00000 0.00000 0.00000 + C 0.92283 2.63424 2.71854 -0.02361 0.02543 -0.06152 21.90908 -22.54530 -292.11598 -0.00222 0.00000 0.00000 0.00000 + C 1.79249 -0.02944 1.86669 0.04014 0.01705 -0.04564 824.71651 -218.67891 682.27938 -0.00273 0.00000 0.00000 0.00000 + C 2.76447 0.87865 2.69383 -0.02508 -0.00590 -0.01692 866.67445 -229.56474 -9.99161 -0.00991 0.00000 0.00000 0.00000 + C 1.75422 1.73430 3.51351 0.04177 -0.01998 0.06802 335.16510 -1025.29644 491.83409 0.00940 0.00000 0.00000 0.00000 + C 2.60967 2.59929 4.46706 0.00642 0.06760 -0.03973 -900.30721 35.10365 -465.35063 0.00523 0.00000 0.00000 0.00000 + C 1.73693 1.74000 -0.06856 0.03834 0.03888 0.04541 -1.85324 -59.45320 -293.17345 0.00210 0.00000 0.00000 0.00000 + C 2.62237 2.70768 0.84081 0.02530 -0.01676 0.02910 -339.26050 283.81907 -356.16453 -0.01399 0.00000 0.00000 0.00000 + C 1.77607 3.61191 1.80910 -0.02803 -0.03795 -0.01925 -371.36632 201.02780 323.67116 -0.00232 0.00000 0.00000 0.00000 + C 2.61446 4.47627 2.64401 0.06258 -0.00905 -0.01683 17.82788 276.27670 -736.98713 0.00696 0.00000 0.00000 0.00000 + C 3.56566 1.84394 1.74677 -0.01137 -0.01621 0.03210 11.53005 644.34309 58.51101 0.00416 0.00000 0.00000 0.00000 + C 4.48984 2.66321 2.70839 -0.07246 0.03333 -0.03964 -496.26799 372.67240 -139.59985 0.00942 0.00000 0.00000 0.00000 + C 3.53712 0.03538 -0.01999 -0.01410 -0.03348 0.04925 -400.33129 -49.24317 568.25468 -0.01421 0.00000 0.00000 0.00000 + C 4.41844 0.92198 0.92769 -0.00110 -0.01097 -0.04944 -489.88035 393.48482 -304.81826 0.00330 0.00000 0.00000 0.00000 +16 +time= 9.000 (fs) Energy= -92.31784 (Hartree) Temperature= 333.447 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09399 3.51238 3.61535 -0.03762 0.02911 -0.03216 684.19281 -66.99206 284.19365 0.00573 0.00000 0.00000 0.00000 + C 0.93500 4.46001 4.41867 -0.01888 -0.03171 0.06011 24.03523 -508.34127 526.16617 -0.00043 0.00000 0.00000 0.00000 + C -0.02583 1.80277 1.72566 0.01696 -0.02091 0.02513 65.06122 -168.62420 -58.77241 0.00103 0.00000 0.00000 0.00000 + C 0.92207 2.63507 2.71301 -0.01722 0.01712 -0.05098 -76.00903 82.97071 -553.41817 -0.00198 0.00000 0.00000 0.00000 + C 1.80255 -0.03096 1.87173 0.02855 0.01866 -0.04949 1006.07164 -151.37911 503.56667 -0.00362 0.00000 0.00000 0.00000 + C 2.77223 0.87607 2.69302 -0.02295 -0.00504 -0.01112 776.81963 -258.11660 -80.61447 -0.01053 0.00000 0.00000 0.00000 + C 1.75937 1.72304 3.52134 0.03205 -0.00872 0.05132 515.08388 -1125.95149 783.81297 0.00834 0.00000 0.00000 0.00000 + C 2.60078 2.60246 4.46067 0.01790 0.05915 -0.02818 -888.51361 317.40785 -638.69467 0.00433 0.00000 0.00000 0.00000 + C 1.73851 1.74101 -0.06964 0.03235 0.03830 0.04214 158.11104 101.53422 -108.67009 0.00134 0.00000 0.00000 0.00000 + C 2.61998 2.70986 0.83840 0.02584 -0.01645 0.03144 -239.33228 218.61383 -240.73470 -0.01373 0.00000 0.00000 0.00000 + C 1.77112 3.61238 1.81159 -0.02694 -0.03587 -0.02651 -494.31173 46.07191 248.97979 -0.00201 0.00000 0.00000 0.00000 + C 2.61726 4.47870 2.63582 0.05941 -0.01098 -0.00664 279.20041 243.08848 -819.42417 0.00735 0.00000 0.00000 0.00000 + C 3.56531 1.84981 1.74870 -0.01424 -0.01719 0.02622 -35.54974 587.46577 193.43814 0.00469 0.00000 0.00000 0.00000 + C 4.48178 2.66839 2.70532 -0.06184 0.02841 -0.03041 -806.58427 517.77229 -307.12054 0.01016 0.00000 0.00000 0.00000 + C 3.53246 0.03348 -0.01216 -0.01604 -0.02810 0.03660 -465.71805 -189.76942 783.24705 -0.01433 0.00000 0.00000 0.00000 + C 4.41342 0.92552 0.92253 0.00204 -0.01548 -0.03801 -502.55715 354.24909 -515.95521 0.00365 0.00000 0.00000 0.00000 +16 +time= 10.000 (fs) Energy= -92.32477 (Hartree) Temperature= 437.340 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09940 3.51291 3.61691 -0.04034 0.02519 -0.03412 540.97158 53.15679 155.74421 0.00568 0.00000 0.00000 0.00000 + C 0.93446 4.45350 4.42654 -0.01001 -0.02356 0.05504 -54.14213 -651.02971 787.87292 0.00043 0.00000 0.00000 0.00000 + C -0.02445 1.80017 1.72611 0.01300 -0.01561 0.01773 137.34343 -259.39898 45.14318 0.00169 0.00000 0.00000 0.00000 + C 0.92057 2.63663 2.70523 -0.01062 0.00772 -0.03818 -149.27572 156.03132 -777.26593 -0.00152 0.00000 0.00000 0.00000 + C 1.81400 -0.03172 1.87480 0.01395 0.01981 -0.05191 1145.60574 -76.55263 307.13947 -0.00449 0.00000 0.00000 0.00000 + C 2.77920 0.87323 2.69174 -0.02037 -0.00369 -0.00434 696.70039 -284.41758 -128.51332 -0.01111 0.00000 0.00000 0.00000 + C 1.76597 1.71119 3.53148 0.02103 0.00375 0.03102 659.39412 -1184.99786 1013.97959 0.00678 0.00000 0.00000 0.00000 + C 2.59247 2.60817 4.45298 0.03018 0.04803 -0.01453 -831.38968 570.70452 -769.02544 0.00336 0.00000 0.00000 0.00000 + C 1.74148 1.74364 -0.06899 0.02494 0.03620 0.03749 296.55124 263.43397 65.28384 0.00037 0.00000 0.00000 0.00000 + C 2.61862 2.71141 0.83726 0.02539 -0.01556 0.03277 -136.04394 154.20687 -114.13534 -0.01286 0.00000 0.00000 0.00000 + C 1.76496 3.61135 1.81302 -0.02391 -0.03207 -0.03334 -616.54974 -102.87738 143.39899 -0.00174 0.00000 0.00000 0.00000 + C 2.62259 4.48072 2.62718 0.05244 -0.01291 0.00492 533.03871 202.04088 -863.43087 0.00743 0.00000 0.00000 0.00000 + C 3.56435 1.85509 1.75177 -0.01679 -0.01821 0.01884 -95.57170 527.37490 306.92548 0.00521 0.00000 0.00000 0.00000 + C 4.47097 2.67486 2.70092 -0.04741 0.02205 -0.01914 -1080.82014 646.71043 -440.14446 0.01075 0.00000 0.00000 0.00000 + C 3.52704 0.03037 -0.00264 -0.01704 -0.02119 0.02090 -541.86054 -310.98862 951.92175 -0.01400 0.00000 0.00000 0.00000 + C 4.40838 0.92849 0.91568 0.00508 -0.01989 -0.02375 -503.95160 296.60309 -684.89408 0.00402 0.00000 0.00000 0.00000 +16 +time= 11.000 (fs) Energy= -92.33051 (Hartree) Temperature= 546.043 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10325 3.51451 3.61708 -0.04171 0.02007 -0.03492 384.72608 159.68698 16.79106 0.00562 0.00000 0.00000 0.00000 + C 0.93348 4.44586 4.43691 -0.00040 -0.01405 0.04721 -97.12445 -764.40882 1036.14832 0.00094 0.00000 0.00000 0.00000 + C -0.02250 1.79687 1.72731 0.00972 -0.00993 0.01017 194.97714 -330.59788 120.45046 0.00250 0.00000 0.00000 0.00000 + C 0.91860 2.63855 2.69569 -0.00468 -0.00170 -0.02427 -196.97116 191.86994 -954.49390 -0.00087 0.00000 0.00000 0.00000 + C 1.82630 -0.03168 1.87577 -0.00280 0.02033 -0.05249 1230.18070 4.50799 97.22923 -0.00517 0.00000 0.00000 0.00000 + C 2.78548 0.87016 2.69024 -0.01784 -0.00176 0.00270 627.51659 -306.34887 -149.44441 -0.01169 0.00000 0.00000 0.00000 + C 1.77359 1.69923 3.54315 0.00997 0.01639 0.00892 762.50543 -1196.33350 1166.96874 0.00483 0.00000 0.00000 0.00000 + C 2.58523 2.61601 4.44451 0.04194 0.03491 0.00011 -724.01425 784.55725 -847.16475 0.00244 0.00000 0.00000 0.00000 + C 1.74556 1.74785 -0.06675 0.01683 0.03253 0.03201 407.73214 420.80082 223.71117 -0.00048 0.00000 0.00000 0.00000 + C 2.61829 2.71233 0.83746 0.02391 -0.01414 0.03289 -32.84136 92.61919 20.44734 -0.01141 0.00000 0.00000 0.00000 + C 1.75765 3.60895 1.81309 -0.01878 -0.02678 -0.03909 -730.46968 -239.34241 7.41759 -0.00155 0.00000 0.00000 0.00000 + C 2.63023 4.48225 2.61856 0.04170 -0.01471 0.01700 764.59081 152.63964 -862.35620 0.00712 0.00000 0.00000 0.00000 + C 3.56267 1.85972 1.75570 -0.01876 -0.01942 0.01049 -167.82274 463.21696 392.84498 0.00565 0.00000 0.00000 0.00000 + C 4.45793 2.68239 2.69562 -0.03024 0.01488 -0.00669 -1303.56713 753.65259 -530.03735 0.01109 0.00000 0.00000 0.00000 + C 3.52079 0.02630 0.00798 -0.01674 -0.01309 0.00304 -625.35472 -406.70076 1061.15518 -0.01333 0.00000 0.00000 0.00000 + C 4.40344 0.93069 0.90768 0.00758 -0.02382 -0.00770 -494.06339 220.18086 -799.66747 0.00432 0.00000 0.00000 0.00000 +16 +time= 12.000 (fs) Energy= -92.33345 (Hartree) Temperature= 634.321 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10545 3.51698 3.61579 -0.04139 0.01405 -0.03413 219.83709 247.78952 -128.81688 0.00553 0.00000 0.00000 0.00000 + C 0.93247 4.43744 4.44950 0.00903 -0.00372 0.03670 -101.14850 -842.29190 1259.87332 0.00095 0.00000 0.00000 0.00000 + C -0.02010 1.79306 1.72898 0.00763 -0.00421 0.00318 240.62499 -380.39250 166.21732 0.00343 0.00000 0.00000 0.00000 + C 0.91639 2.64045 2.68489 -0.00014 -0.01030 -0.01025 -221.42010 189.61021 -1079.84518 -0.00012 0.00000 0.00000 0.00000 + C 1.83880 -0.03078 1.87457 -0.02041 0.02014 -0.05095 1249.34831 89.80945 -119.92112 -0.00559 0.00000 0.00000 0.00000 + C 2.79116 0.86695 2.68883 -0.01580 0.00073 0.00936 568.62930 -321.32078 -141.72415 -0.01212 0.00000 0.00000 0.00000 + C 1.78183 1.68765 3.55549 -0.00020 0.02823 -0.01306 823.41131 -1157.58700 1233.69439 0.00261 0.00000 0.00000 0.00000 + C 2.57956 2.62552 4.43583 0.05187 0.02040 0.01461 -566.51069 950.42592 -867.74725 0.00174 0.00000 0.00000 0.00000 + C 1.75044 1.75353 -0.06312 0.00878 0.02738 0.02618 488.47652 567.59427 363.47027 -0.00091 0.00000 0.00000 0.00000 + C 2.61895 2.71269 0.83905 0.02135 -0.01223 0.03157 66.52069 35.83662 158.81465 -0.00943 0.00000 0.00000 0.00000 + C 1.74938 3.60538 1.81154 -0.01165 -0.02027 -0.04331 -827.30047 -357.36171 -155.87618 -0.00143 0.00000 0.00000 0.00000 + C 2.63982 4.48320 2.61043 0.02761 -0.01633 0.02881 958.38518 94.96076 -812.60271 0.00630 0.00000 0.00000 0.00000 + C 3.56017 1.86365 1.76017 -0.01983 -0.02074 0.00195 -250.47508 393.60402 446.74725 0.00590 0.00000 0.00000 0.00000 + C 4.44331 2.69074 2.68991 -0.01152 0.00733 0.00607 -1462.73908 834.88780 -571.14325 0.01101 0.00000 0.00000 0.00000 + C 3.51368 0.02159 0.01898 -0.01485 -0.00398 -0.01591 -711.01383 -471.62218 1100.61605 -0.01232 0.00000 0.00000 0.00000 + C 4.39869 0.93195 0.89917 0.00930 -0.02707 0.00877 -474.62565 126.05751 -851.75651 0.00447 0.00000 0.00000 0.00000 +16 +time= 13.000 (fs) Energy= -92.33289 (Hartree) Temperature= 685.488 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10597 3.52012 3.61304 -0.03910 0.00742 -0.03144 52.38045 313.46511 -275.19474 0.00534 0.00000 0.00000 0.00000 + C 0.93181 4.42863 4.46398 0.01746 0.00674 0.02353 -65.98808 -880.39045 1447.63794 0.00046 0.00000 0.00000 0.00000 + C -0.01731 1.78898 1.73082 0.00697 0.00114 -0.00262 279.12319 -408.10007 184.12374 0.00446 0.00000 0.00000 0.00000 + C 0.91411 2.64197 2.67337 0.00288 -0.01748 0.00304 -227.91225 151.70756 -1151.70968 0.00070 0.00000 0.00000 0.00000 + C 1.85077 -0.02901 1.87121 -0.03756 0.01940 -0.04705 1197.48795 176.78161 -336.50644 -0.00573 0.00000 0.00000 0.00000 + C 2.79634 0.86368 2.68776 -0.01472 0.00371 0.01491 517.76396 -326.73382 -106.20877 -0.01232 0.00000 0.00000 0.00000 + C 1.79027 1.67695 3.56761 -0.00883 0.03861 -0.03310 844.77383 -1070.25833 1212.24374 0.00006 0.00000 0.00000 0.00000 + C 2.57592 2.63613 4.42753 0.05889 0.00512 0.02789 -364.34469 1061.60857 -829.74467 0.00155 0.00000 0.00000 0.00000 + C 1.75582 1.76051 -0.05829 0.00132 0.02106 0.02049 538.45229 697.73511 483.03103 -0.00076 0.00000 0.00000 0.00000 + C 2.62053 2.71255 0.84201 0.01773 -0.00989 0.02862 157.83033 -14.29727 295.45725 -0.00704 0.00000 0.00000 0.00000 + C 1.74040 3.60086 1.80812 -0.00287 -0.01314 -0.04552 -898.30124 -451.77248 -341.42109 -0.00133 0.00000 0.00000 0.00000 + C 2.65082 4.48349 2.60330 0.01091 -0.01756 0.03948 1099.90927 29.25813 -713.62892 0.00495 0.00000 0.00000 0.00000 + C 3.55677 1.86683 1.76484 -0.01973 -0.02211 -0.00605 -340.25522 317.44207 467.03511 0.00591 0.00000 0.00000 0.00000 + C 4.42780 2.69962 2.68430 0.00752 -0.00018 0.01824 -1550.26486 888.19735 -560.95800 0.01038 0.00000 0.00000 0.00000 + C 3.50576 0.01658 0.02962 -0.01113 0.00574 -0.03483 -792.29060 -500.81072 1063.63232 -0.01097 0.00000 0.00000 0.00000 + C 4.39421 0.93211 0.89079 0.01016 -0.02945 0.02425 -448.36431 16.16765 -837.78882 0.00435 0.00000 0.00000 0.00000 +16 +time= 14.000 (fs) Energy= -92.32903 (Hartree) Temperature= 694.219 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10487 3.52366 3.60889 -0.03471 0.00047 -0.02667 -110.05830 353.75166 -414.83349 0.00498 0.00000 0.00000 0.00000 + C 0.93187 4.41986 4.47986 0.02417 0.01691 0.00794 5.37681 -876.97503 1587.59955 -0.00041 0.00000 0.00000 0.00000 + C -0.01414 1.78484 1.73260 0.00756 0.00582 -0.00678 316.31047 -414.70437 178.40820 0.00551 0.00000 0.00000 0.00000 + C 0.91189 2.64279 2.66166 0.00447 -0.02285 0.01494 -222.29093 82.94313 -1171.71199 0.00154 0.00000 0.00000 0.00000 + C 1.86151 -0.02638 1.86577 -0.05279 0.01800 -0.04064 1074.10781 263.39660 -543.33696 -0.00553 0.00000 0.00000 0.00000 + C 2.80105 0.86048 2.68730 -0.01506 0.00714 0.01876 470.80557 -320.23916 -46.68713 -0.01227 0.00000 0.00000 0.00000 + C 1.79859 1.66756 3.57869 -0.01565 0.04718 -0.04982 831.84241 -938.61252 1108.00972 -0.00269 0.00000 0.00000 0.00000 + C 2.57464 2.64727 4.42017 0.06233 -0.01045 0.03909 -127.74979 1113.52741 -736.39556 0.00198 0.00000 0.00000 0.00000 + C 1.76142 1.76857 -0.05246 -0.00512 0.01384 0.01537 559.35530 806.15140 582.74371 -0.00024 0.00000 0.00000 0.00000 + C 2.62290 2.71199 0.84624 0.01316 -0.00724 0.02398 236.71463 -55.95225 423.92651 -0.00435 0.00000 0.00000 0.00000 + C 1.73104 3.59567 1.80270 0.00694 -0.00596 -0.04540 -935.91751 -519.51991 -541.98592 -0.00129 0.00000 0.00000 0.00000 + C 2.66259 4.48306 2.59761 -0.00745 -0.01807 0.04822 1177.02046 -43.29997 -568.36224 0.00325 0.00000 0.00000 0.00000 + C 3.55244 1.86917 1.76939 -0.01806 -0.02348 -0.01267 -432.64139 233.97606 455.02339 0.00581 0.00000 0.00000 0.00000 + C 4.41218 2.70875 2.67929 0.02568 -0.00749 0.02889 -1562.86804 912.97588 -500.40411 0.00913 0.00000 0.00000 0.00000 + C 3.49714 0.01167 0.03910 -0.00557 0.01567 -0.05244 -861.50248 -490.77167 947.92816 -0.00930 0.00000 0.00000 0.00000 + C 4.39002 0.93104 0.88319 0.01025 -0.03066 0.03736 -418.50502 -106.64725 -759.92183 0.00389 0.00000 0.00000 0.00000 +16 +time= 15.000 (fs) Energy= -92.32279 (Hartree) Temperature= 666.113 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10228 3.52732 3.60350 -0.02833 -0.00654 -0.01977 -259.05975 366.64449 -539.24618 0.00453 0.00000 0.00000 0.00000 + C 0.93294 4.41154 4.49654 0.02857 0.02644 -0.00970 106.91945 -832.07135 1668.58341 -0.00134 0.00000 0.00000 0.00000 + C -0.01057 1.78081 1.73415 0.00904 0.00958 -0.00889 357.51119 -402.41433 155.26721 0.00638 0.00000 0.00000 0.00000 + C 0.90979 2.64269 2.65021 0.00500 -0.02619 0.02497 -210.25873 -10.14152 -1144.26322 0.00238 0.00000 0.00000 0.00000 + C 1.87036 -0.02291 1.85847 -0.06478 0.01597 -0.03175 884.78218 347.15362 -730.25303 -0.00491 0.00000 0.00000 0.00000 + C 2.80527 0.85748 2.68760 -0.01710 0.01082 0.02039 421.72875 -299.60969 30.60063 -0.01200 0.00000 0.00000 0.00000 + C 1.80650 1.65988 3.58801 -0.02097 0.05389 -0.06231 791.11786 -768.49022 932.19919 -0.00552 0.00000 0.00000 0.00000 + C 2.57594 2.65830 4.41422 0.06193 -0.02571 0.04765 129.94004 1103.44831 -594.49483 0.00293 0.00000 0.00000 0.00000 + C 1.76696 1.77746 -0.04581 -0.01032 0.00618 0.01100 554.63452 888.77628 664.70630 0.00031 0.00000 0.00000 0.00000 + C 2.62589 2.71111 0.85162 0.00788 -0.00435 0.01762 299.03838 -87.72496 537.27142 -0.00155 0.00000 0.00000 0.00000 + C 1.72169 3.59007 1.79521 0.01700 0.00056 -0.04260 -934.95791 -559.84894 -748.81458 -0.00122 0.00000 0.00000 0.00000 + C 2.67440 4.48185 2.59378 -0.02621 -0.01753 0.05436 1181.06399 -120.14221 -383.12421 0.00140 0.00000 0.00000 0.00000 + C 3.54723 1.87060 1.77354 -0.01466 -0.02465 -0.01719 -521.45982 142.78313 415.50130 0.00569 0.00000 0.00000 0.00000 + C 4.39715 2.71785 2.67535 0.04176 -0.01436 0.03717 -1502.09842 909.29695 -394.24572 0.00726 0.00000 0.00000 0.00000 + C 3.48803 0.00728 0.04666 0.00166 0.02529 -0.06757 -910.81751 -439.45583 756.29709 -0.00741 0.00000 0.00000 0.00000 + C 4.38614 0.92866 0.87693 0.00982 -0.03049 0.04694 -388.08422 -238.20375 -625.98478 0.00307 0.00000 0.00000 0.00000 +16 +time= 16.000 (fs) Energy= -92.31549 (Hartree) Temperature= 614.802 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09842 3.53083 3.59710 -0.02024 -0.01333 -0.01101 -386.34513 351.08952 -639.48216 0.00405 0.00000 0.00000 0.00000 + C 0.93524 4.40407 4.51335 0.03028 0.03515 -0.02878 230.22131 -747.12610 1680.68370 -0.00217 0.00000 0.00000 0.00000 + C -0.00650 1.77707 1.73538 0.01075 0.01206 -0.00874 406.73378 -374.66831 122.76490 0.00699 0.00000 0.00000 0.00000 + C 0.90783 2.64149 2.63946 0.00506 -0.02737 0.03282 -195.99635 -120.18413 -1075.76562 0.00315 0.00000 0.00000 0.00000 + C 1.87677 -0.01865 1.84960 -0.07251 0.01312 -0.02047 640.69654 425.51353 -886.85287 -0.00376 0.00000 0.00000 0.00000 + C 2.80890 0.85485 2.68877 -0.02091 0.01468 0.01957 363.21429 -263.38496 117.14141 -0.01154 0.00000 0.00000 0.00000 + C 1.81378 1.65422 3.59501 -0.02518 0.05852 -0.07006 728.07368 -566.25010 699.96896 -0.00828 0.00000 0.00000 0.00000 + C 2.57988 2.66861 4.41009 0.05793 -0.03998 0.05307 394.09846 1030.75832 -413.32377 0.00412 0.00000 0.00000 0.00000 + C 1.77225 1.78689 -0.03850 -0.01425 -0.00154 0.00752 528.81648 943.22872 731.90980 0.00071 0.00000 0.00000 0.00000 + C 2.62930 2.71003 0.85790 0.00216 -0.00142 0.00966 341.56752 -108.48022 628.23981 0.00110 0.00000 0.00000 0.00000 + C 1.71276 3.58432 1.78570 0.02659 0.00576 -0.03684 -893.31856 -574.98430 -951.57734 -0.00101 0.00000 0.00000 0.00000 + C 2.68548 4.47988 2.59211 -0.04417 -0.01559 0.05721 1108.37662 -197.28524 -167.03345 -0.00031 0.00000 0.00000 0.00000 + C 3.54123 1.87104 1.77711 -0.00939 -0.02550 -0.01915 -599.66630 44.07848 356.39533 0.00558 0.00000 0.00000 0.00000 + C 4.38341 2.72663 2.67284 0.05491 -0.02066 0.04236 -1374.42981 878.12702 -250.70918 0.00478 0.00000 0.00000 0.00000 + C 3.47871 0.00381 0.05162 0.01014 0.03395 -0.07898 -932.80697 -346.91141 496.42047 -0.00538 0.00000 0.00000 0.00000 + C 4.38255 0.92493 0.87244 0.00911 -0.02863 0.05212 -359.23556 -373.52082 -448.77996 0.00195 0.00000 0.00000 0.00000 +16 +time= 17.000 (fs) Energy= -92.30852 (Hartree) Temperature= 557.648 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09357 3.53390 3.59003 -0.01095 -0.01961 -0.00091 -484.52669 307.05382 -707.34991 0.00358 0.00000 0.00000 0.00000 + C 0.93889 4.39783 4.52951 0.02921 0.04291 -0.04855 365.21171 -624.30038 1616.16018 -0.00288 0.00000 0.00000 0.00000 + C -0.00185 1.77370 1.73628 0.01206 0.01294 -0.00631 465.53652 -336.37719 90.05921 0.00729 0.00000 0.00000 0.00000 + C 0.90601 2.63910 2.62971 0.00519 -0.02637 0.03836 -181.38154 -239.10057 -974.06763 0.00386 0.00000 0.00000 0.00000 + C 1.88034 -0.01370 1.83958 -0.07530 0.00920 -0.00713 357.34046 495.19542 -1002.83927 -0.00216 0.00000 0.00000 0.00000 + C 2.81177 0.85275 2.69081 -0.02637 0.01845 0.01632 287.46818 -210.32372 203.27226 -0.01078 0.00000 0.00000 0.00000 + C 1.82025 1.65083 3.59930 -0.02866 0.06106 -0.07289 646.63275 -339.08635 428.89973 -0.01087 0.00000 0.00000 0.00000 + C 2.58639 2.67759 4.40805 0.05085 -0.05233 0.05505 650.84914 897.59173 -204.21838 0.00529 0.00000 0.00000 0.00000 + C 1.77712 1.79657 -0.03061 -0.01694 -0.00905 0.00487 486.64258 968.71511 788.08362 0.00086 0.00000 0.00000 0.00000 + C 2.63292 2.70885 0.86480 -0.00363 0.00144 0.00045 362.08439 -117.90217 689.93888 0.00344 0.00000 0.00000 0.00000 + C 1.70464 3.57862 1.77431 0.03504 0.00923 -0.02798 -811.68434 -569.92765 -1138.57653 -0.00071 0.00000 0.00000 0.00000 + C 2.69508 4.47719 2.59279 -0.06016 -0.01200 0.05641 959.92358 -269.24756 67.79975 -0.00162 0.00000 0.00000 0.00000 + C 3.53463 1.87042 1.77998 -0.00241 -0.02600 -0.01831 -659.40770 -61.43856 287.81159 0.00541 0.00000 0.00000 0.00000 + C 4.37151 2.73484 2.67203 0.06449 -0.02624 0.04394 -1189.91048 821.03086 -81.11640 0.00182 0.00000 0.00000 0.00000 + C 3.46949 0.00165 0.05343 0.01922 0.04083 -0.08553 -921.66855 -215.64783 181.00351 -0.00321 0.00000 0.00000 0.00000 + C 4.37922 0.91986 0.86999 0.00841 -0.02491 0.05235 -333.11002 -506.23496 -244.86062 0.00067 0.00000 0.00000 0.00000 +16 +time= 18.000 (fs) Energy= -92.30295 (Hartree) Temperature= 511.355 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08809 3.53626 3.58266 -0.00101 -0.02501 0.00974 -547.99214 235.66233 -736.56966 0.00313 0.00000 0.00000 0.00000 + C 0.94390 4.39317 4.54421 0.02518 0.04967 -0.06806 501.21700 -465.99383 1469.74922 -0.00337 0.00000 0.00000 0.00000 + C 0.00348 1.77076 1.73695 0.01233 0.01206 -0.00179 532.97367 -293.87458 66.70549 0.00726 0.00000 0.00000 0.00000 + C 0.90435 2.63551 2.62124 0.00583 -0.02331 0.04165 -166.06324 -358.52868 -847.57312 0.00448 0.00000 0.00000 0.00000 + C 1.88087 -0.00818 1.82889 -0.07280 0.00397 0.00772 53.23385 551.78954 -1068.85959 -0.00024 0.00000 0.00000 0.00000 + C 2.81364 0.85135 2.69360 -0.03302 0.02191 0.01085 186.78271 -140.09705 279.19876 -0.00975 0.00000 0.00000 0.00000 + C 1.82574 1.64989 3.60068 -0.03165 0.06153 -0.07092 549.18951 -94.13842 137.48450 -0.01309 0.00000 0.00000 0.00000 + C 2.59527 2.68468 4.40825 0.04145 -0.06187 0.05339 888.16730 709.62922 20.10978 0.00606 0.00000 0.00000 0.00000 + C 1.78145 1.80623 -0.02225 -0.01857 -0.01612 0.00290 432.79224 965.49169 836.77368 0.00060 0.00000 0.00000 0.00000 + C 2.63652 2.70769 0.87196 -0.00888 0.00409 -0.00952 359.78900 -115.97101 716.53633 0.00548 0.00000 0.00000 0.00000 + C 1.69771 3.57311 1.76134 0.04186 0.01085 -0.01604 -693.32643 -551.38278 -1297.18061 -0.00043 0.00000 0.00000 0.00000 + C 2.70249 4.47390 2.59587 -0.07322 -0.00669 0.05162 741.14307 -329.29169 307.61303 -0.00232 0.00000 0.00000 0.00000 + C 3.52770 1.86869 1.78219 0.00605 -0.02603 -0.01480 -693.20009 -172.93117 221.04595 0.00513 0.00000 0.00000 0.00000 + C 4.36190 2.74224 2.67304 0.07043 -0.03096 0.04178 -961.17962 740.15745 100.84123 -0.00132 0.00000 0.00000 0.00000 + C 3.46075 0.00114 0.05171 0.02812 0.04491 -0.08625 -873.85157 -51.41682 -172.52800 -0.00096 0.00000 0.00000 0.00000 + C 4.37612 0.91357 0.86966 0.00787 -0.01912 0.04761 -309.67526 -629.10420 -33.34699 -0.00067 0.00000 0.00000 0.00000 +16 +time= 19.000 (fs) Energy= -92.29942 (Hartree) Temperature= 488.418 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08236 3.53765 3.57543 0.00881 -0.02911 0.02014 -573.20827 139.34025 -723.69171 0.00257 0.00000 0.00000 0.00000 + C 0.95017 4.39042 4.55660 0.01846 0.05538 -0.08623 626.50695 -274.51516 1239.24228 -0.00357 0.00000 0.00000 0.00000 + C 0.00954 1.76822 1.73757 0.01115 0.00942 0.00429 605.34174 -254.27451 61.73428 0.00697 0.00000 0.00000 0.00000 + C 0.90287 2.63081 2.61419 0.00729 -0.01845 0.04288 -147.82601 -470.43806 -704.47459 0.00499 0.00000 0.00000 0.00000 + C 1.87836 -0.00229 1.81811 -0.06522 -0.00275 0.02347 -251.47801 589.68216 -1077.21066 0.00191 0.00000 0.00000 0.00000 + C 2.81419 0.85082 2.69696 -0.04025 0.02471 0.00383 54.82098 -53.10724 335.64751 -0.00842 0.00000 0.00000 0.00000 + C 1.83011 1.65150 3.59912 -0.03418 0.05998 -0.06468 436.85222 161.55216 -156.04309 -0.01477 0.00000 0.00000 0.00000 + C 2.60624 2.68944 4.41071 0.03048 -0.06757 0.04802 1096.80559 476.10777 245.85830 0.00612 0.00000 0.00000 0.00000 + C 1.78516 1.81557 -0.01344 -0.01934 -0.02260 0.00133 371.10321 934.55012 881.03697 -0.00008 0.00000 0.00000 0.00000 + C 2.63988 2.70666 0.87900 -0.01304 0.00630 -0.01957 336.14012 -103.15137 703.87877 0.00733 0.00000 0.00000 0.00000 + C 1.69227 3.56784 1.74720 0.04668 0.01067 -0.00146 -543.48476 -526.71423 -1414.38253 -0.00030 0.00000 0.00000 0.00000 + C 2.70710 4.47020 2.60124 -0.08272 0.00025 0.04303 461.00400 -370.06207 536.93930 -0.00240 0.00000 0.00000 0.00000 + C 3.52076 1.86580 1.78387 0.01532 -0.02559 -0.00913 -694.23373 -289.20875 167.16940 0.00467 0.00000 0.00000 0.00000 + C 4.35489 2.74862 2.67585 0.07280 -0.03467 0.03605 -701.17659 638.06990 280.78285 -0.00441 0.00000 0.00000 0.00000 + C 3.45286 0.00250 0.04628 0.03611 0.04534 -0.08035 -788.81128 135.88238 -542.51563 0.00131 0.00000 0.00000 0.00000 + C 4.37324 0.90624 0.87132 0.00743 -0.01129 0.03823 -288.35616 -733.71335 166.02854 -0.00193 0.00000 0.00000 0.00000 +16 +time= 20.000 (fs) Energy= -92.29805 (Hartree) Temperature= 495.605 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07677 3.53788 3.56875 0.01776 -0.03137 0.02923 -559.35214 22.20784 -668.23151 0.00170 0.00000 0.00000 0.00000 + C 0.95747 4.38990 4.56586 0.00935 0.05980 -0.10197 730.02969 -52.08050 926.06067 -0.00344 0.00000 0.00000 0.00000 + C 0.01631 1.76597 1.73839 0.00828 0.00530 0.01110 677.12890 -224.90322 82.37614 0.00660 0.00000 0.00000 0.00000 + C 0.90164 2.62514 2.60867 0.00959 -0.01226 0.04241 -123.05756 -567.49676 -552.28438 0.00540 0.00000 0.00000 0.00000 + C 1.87299 0.00374 1.80789 -0.05323 -0.01087 0.03915 -536.83027 602.14443 -1022.12283 0.00410 0.00000 0.00000 0.00000 + C 2.81306 0.85131 2.70061 -0.04719 0.02647 -0.00402 -112.67619 48.95891 365.53386 -0.00676 0.00000 0.00000 0.00000 + C 1.83322 1.65571 3.59476 -0.03611 0.05643 -0.05467 310.51897 421.19521 -435.24048 -0.01572 0.00000 0.00000 0.00000 + C 2.61894 2.69155 4.41529 0.01878 -0.06859 0.03908 1270.20517 210.47573 458.54118 0.00525 0.00000 0.00000 0.00000 + C 1.78821 1.82435 -0.00421 -0.01943 -0.02839 -0.00019 304.71178 877.31375 922.65299 -0.00093 0.00000 0.00000 0.00000 + C 2.64283 2.70585 0.88550 -0.01550 0.00779 -0.02888 294.88833 -80.79184 650.06540 0.00903 0.00000 0.00000 0.00000 + C 1.68858 3.56281 1.73241 0.04931 0.00915 0.01502 -368.65534 -503.18990 -1478.21938 -0.00039 0.00000 0.00000 0.00000 + C 2.70841 4.46635 2.60864 -0.08832 0.00852 0.03085 130.87848 -384.10165 740.43396 -0.00201 0.00000 0.00000 0.00000 + C 3.51418 1.86171 1.78522 0.02467 -0.02459 -0.00203 -657.88515 -408.97601 135.51722 0.00399 0.00000 0.00000 0.00000 + C 4.35066 2.75380 2.68029 0.07205 -0.03713 0.02717 -422.61149 517.82471 444.38865 -0.00731 0.00000 0.00000 0.00000 + C 3.44618 0.00582 0.03725 0.04275 0.04144 -0.06760 -668.58322 332.71205 -903.59919 0.00356 0.00000 0.00000 0.00000 + C 4.37055 0.89812 0.87466 0.00704 -0.00170 0.02499 -268.70996 -811.29276 334.12769 -0.00308 0.00000 0.00000 0.00000 +16 +time= 21.000 (fs) Energy= -92.29855 (Hartree) Temperature= 534.115 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07168 3.53678 3.56301 0.02502 -0.03118 0.03603 -508.52221 -109.35202 -573.61800 0.00028 0.00000 0.00000 0.00000 + C 0.96548 4.39189 4.57122 -0.00146 0.06237 -0.11408 801.20014 198.25883 535.52607 -0.00301 0.00000 0.00000 0.00000 + C 0.02372 1.76385 1.73972 0.00375 0.00012 0.01778 741.47081 -212.24105 132.92049 0.00644 0.00000 0.00000 0.00000 + C 0.90076 2.61870 2.60470 0.01259 -0.00506 0.04064 -87.83343 -643.87654 -396.95662 0.00564 0.00000 0.00000 0.00000 + C 1.86514 0.00956 1.79888 -0.03785 -0.01987 0.05363 -784.85084 582.31578 -900.93243 0.00610 0.00000 0.00000 0.00000 + C 2.80989 0.85293 2.70426 -0.05295 0.02667 -0.01182 -316.81855 162.88841 364.47573 -0.00467 0.00000 0.00000 0.00000 + C 1.83493 1.66249 3.58792 -0.03708 0.05106 -0.04165 171.49564 677.78868 -684.90997 -0.01577 0.00000 0.00000 0.00000 + C 2.63299 2.69085 4.42173 0.00685 -0.06465 0.02700 1404.58219 -70.11539 643.57229 0.00335 0.00000 0.00000 0.00000 + C 1.79056 1.83230 0.00541 -0.01914 -0.03325 -0.00196 235.90060 795.37599 961.90237 -0.00173 0.00000 0.00000 0.00000 + C 2.64525 2.70533 0.89107 -0.01574 0.00829 -0.03654 242.22727 -51.38489 556.33082 0.01060 0.00000 0.00000 0.00000 + C 1.68682 3.55794 1.71763 0.04961 0.00697 0.03243 -176.26979 -486.32778 -1478.68627 -0.00077 0.00000 0.00000 0.00000 + C 2.70604 4.46271 2.61767 -0.08994 0.01748 0.01586 -236.48435 -364.74881 902.90112 -0.00137 0.00000 0.00000 0.00000 + C 3.50836 1.85641 1.78655 0.03325 -0.02298 0.00552 -582.11791 -530.55655 132.90692 0.00311 0.00000 0.00000 0.00000 + C 4.34930 2.75763 2.68608 0.06861 -0.03833 0.01580 -136.50540 383.40241 578.50074 -0.00989 0.00000 0.00000 0.00000 + C 3.44101 0.01105 0.02497 0.04776 0.03309 -0.04841 -516.91789 522.19057 -1228.17386 0.00583 0.00000 0.00000 0.00000 + C 4.36804 0.88959 0.87920 0.00662 0.00923 0.00905 -250.55625 -853.61764 454.24060 -0.00413 0.00000 0.00000 0.00000 +16 +time= 22.000 (fs) Energy= -92.30046 (Hartree) Temperature= 601.383 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06742 3.53432 3.55854 0.02997 -0.02805 0.03971 -425.90481 -246.19111 -447.24779 -0.00189 0.00000 0.00000 0.00000 + C 0.97380 4.39660 4.57199 -0.01294 0.06224 -0.12105 831.61410 471.07485 77.73475 -0.00225 0.00000 0.00000 0.00000 + C 0.03163 1.76163 1.74186 -0.00223 -0.00549 0.02331 791.19351 -221.40986 214.37116 0.00665 0.00000 0.00000 0.00000 + C 0.90038 2.61175 2.60227 0.01595 0.00263 0.03791 -38.57265 -694.67164 -243.04160 0.00555 0.00000 0.00000 0.00000 + C 1.85534 0.01481 1.79173 -0.02063 -0.02870 0.06554 -980.71037 524.88681 -715.06448 0.00759 0.00000 0.00000 0.00000 + C 2.80434 0.85577 2.70757 -0.05676 0.02490 -0.01873 -555.14890 283.12013 331.32541 -0.00213 0.00000 0.00000 0.00000 + C 1.83516 1.67174 3.57899 -0.03687 0.04402 -0.02638 22.52970 924.65842 -892.09886 -0.01482 0.00000 0.00000 0.00000 + C 2.64797 2.68738 4.42960 -0.00482 -0.05599 0.01285 1497.69217 -346.70791 787.32506 0.00061 0.00000 0.00000 0.00000 + C 1.79222 1.83921 0.01539 -0.01866 -0.03695 -0.00435 165.76807 691.07236 997.69530 -0.00231 0.00000 0.00000 0.00000 + C 2.64712 2.70515 0.89534 -0.01334 0.00750 -0.04167 186.73906 -18.64843 427.37198 0.01214 0.00000 0.00000 0.00000 + C 1.68708 3.55315 1.70354 0.04752 0.00491 0.04951 25.49334 -479.04057 -1408.83800 -0.00146 0.00000 0.00000 0.00000 + C 2.69977 4.45963 2.62778 -0.08760 0.02622 -0.00085 -627.59295 -307.47468 1011.34275 -0.00074 0.00000 0.00000 0.00000 + C 3.50368 1.84989 1.78818 0.04023 -0.02063 0.01247 -468.05871 -651.92664 162.50883 0.00210 0.00000 0.00000 0.00000 + C 4.35077 2.76002 2.69280 0.06301 -0.03808 0.00297 147.45382 238.81876 671.91134 -0.01204 0.00000 0.00000 0.00000 + C 3.43762 0.01791 0.01008 0.05119 0.02078 -0.02410 -338.52873 685.97515 -1488.73521 0.00804 0.00000 0.00000 0.00000 + C 4.36570 0.88105 0.88434 0.00609 0.02075 -0.00809 -233.96664 -853.53563 513.43936 -0.00503 0.00000 0.00000 0.00000 +16 +time= 23.000 (fs) Energy= -92.30332 (Hartree) Temperature= 693.634 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06423 3.53055 3.55553 0.03212 -0.02174 0.03972 -319.35687 -376.68203 -300.21527 -0.00484 0.00000 0.00000 0.00000 + C 0.98196 4.40417 4.56769 -0.02395 0.05822 -0.12140 816.41319 756.95594 -430.70843 -0.00134 0.00000 0.00000 0.00000 + C 0.03983 1.75908 1.74510 -0.00936 -0.01091 0.02673 819.41152 -255.22336 323.48907 0.00731 0.00000 0.00000 0.00000 + C 0.90065 2.60458 2.60133 0.01920 0.01055 0.03454 27.09004 -716.62619 -93.89370 0.00511 0.00000 0.00000 0.00000 + C 1.84419 0.01909 1.78702 -0.00336 -0.03596 0.07332 -1114.77272 428.38424 -471.44518 0.00834 0.00000 0.00000 0.00000 + C 2.79612 0.85979 2.71025 -0.05790 0.02076 -0.02395 -821.89331 402.01040 268.08365 0.00085 0.00000 0.00000 0.00000 + C 1.83383 1.68329 3.56853 -0.03512 0.03550 -0.00971 -132.49674 1155.00594 -1046.01334 -0.01281 0.00000 0.00000 0.00000 + C 2.66345 2.68138 4.43840 -0.01595 -0.04354 -0.00208 1548.60999 -600.24457 879.48149 -0.00253 0.00000 0.00000 0.00000 + C 1.79317 1.84489 0.02566 -0.01810 -0.03912 -0.00781 94.65960 567.56765 1027.04072 -0.00258 0.00000 0.00000 0.00000 + C 2.64851 2.70527 0.89806 -0.00815 0.00524 -0.04343 139.12783 12.19556 271.58140 0.01366 0.00000 0.00000 0.00000 + C 1.68935 3.54834 1.69088 0.04286 0.00374 0.06482 227.81981 -481.10530 -1266.12533 -0.00244 0.00000 0.00000 0.00000 + C 2.68948 4.45752 2.63834 -0.08140 0.03372 -0.01780 -1028.32414 -211.12715 1056.16827 -0.00031 0.00000 0.00000 0.00000 + C 3.50048 1.84218 1.79041 0.04497 -0.01749 0.01781 -320.07744 -770.31808 223.30328 0.00102 0.00000 0.00000 0.00000 + C 4.35498 2.76091 2.69996 0.05571 -0.03659 -0.01033 421.16086 88.99947 716.73779 -0.01367 0.00000 0.00000 0.00000 + C 3.43624 0.02597 -0.00654 0.05307 0.00587 0.00317 -138.00658 806.59863 -1661.39136 0.00989 0.00000 0.00000 0.00000 + C 4.36351 0.87299 0.88938 0.00579 0.03192 -0.02485 -219.36505 -806.39116 503.90693 -0.00566 0.00000 0.00000 0.00000 +16 +time= 24.000 (fs) Energy= -92.30669 (Hartree) Temperature= 807.232 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06224 3.52568 3.55407 0.03149 -0.01244 0.03579 -199.09586 -487.36508 -146.38005 -0.00846 0.00000 0.00000 0.00000 + C 0.98951 4.41457 4.55803 -0.03336 0.04919 -0.11382 754.98229 1040.78409 -965.85174 -0.00055 0.00000 0.00000 0.00000 + C 0.04803 1.75594 1.74963 -0.01719 -0.01537 0.02737 819.93258 -314.03391 452.97846 0.00839 0.00000 0.00000 0.00000 + C 0.90175 2.59751 2.60181 0.02171 0.01834 0.03073 109.62020 -707.24451 48.12446 0.00446 0.00000 0.00000 0.00000 + C 1.83235 0.02206 1.78518 0.01237 -0.04014 0.07557 -1183.93175 297.06624 -183.69482 0.00817 0.00000 0.00000 0.00000 + C 2.78505 0.86488 2.71205 -0.05602 0.01426 -0.02694 -1107.69798 509.68429 180.15031 0.00423 0.00000 0.00000 0.00000 + C 1.83095 1.69691 3.55715 -0.03177 0.02561 0.00768 -287.89962 1362.16184 -1138.24771 -0.00990 0.00000 0.00000 0.00000 + C 2.67902 2.67323 4.44754 -0.02603 -0.02866 -0.01618 1557.09503 -814.23559 914.25354 -0.00546 0.00000 0.00000 0.00000 + C 1.79339 1.84919 0.03610 -0.01758 -0.03931 -0.01275 22.50982 429.73013 1044.80557 -0.00253 0.00000 0.00000 0.00000 + C 2.64963 2.70562 0.89907 -0.00050 0.00145 -0.04133 111.32584 34.92945 101.27723 0.01508 0.00000 0.00000 0.00000 + C 1.69356 3.54345 1.68034 0.03575 0.00414 0.07703 420.47173 -488.97406 -1053.45878 -0.00363 0.00000 0.00000 0.00000 + C 2.67525 4.45673 2.64867 -0.07129 0.03875 -0.03331 -1423.82617 -78.71817 1033.01674 -0.00041 0.00000 0.00000 0.00000 + C 3.49903 1.83336 1.79351 0.04712 -0.01354 0.02089 -145.42449 -882.32402 310.07216 -0.00009 0.00000 0.00000 0.00000 + C 4.36176 2.76029 2.70705 0.04697 -0.03399 -0.02291 677.76857 -61.67523 708.55380 -0.01464 0.00000 0.00000 0.00000 + C 3.43704 0.03468 -0.02383 0.05319 -0.00991 0.03062 79.91419 871.09889 -1729.33224 0.01129 0.00000 0.00000 0.00000 + C 4.36145 0.86588 0.89361 0.00603 0.04172 -0.03963 -205.74439 -710.88435 423.73307 -0.00596 0.00000 0.00000 0.00000 +16 +time= 25.000 (fs) Energy= -92.31003 (Hartree) Temperature= 937.786 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06148 3.52003 3.55405 0.02816 -0.00078 0.02834 -75.84398 -564.56603 -1.72048 -0.01243 0.00000 0.00000 0.00000 + C 0.99602 4.42759 4.54306 -0.04060 0.03451 -0.09754 651.25226 1301.46175 -1496.37968 -0.00024 0.00000 0.00000 0.00000 + C 0.05591 1.75199 1.75555 -0.02525 -0.01828 0.02472 787.98051 -394.95373 592.00514 0.00990 0.00000 0.00000 0.00000 + C 0.90381 2.59086 2.60362 0.02294 0.02590 0.02658 206.91541 -665.03517 181.10587 0.00363 0.00000 0.00000 0.00000 + C 1.82044 0.02348 1.78646 0.02551 -0.04029 0.07119 -1191.15153 141.82866 127.67822 0.00731 0.00000 0.00000 0.00000 + C 2.77104 0.87084 2.71280 -0.05101 0.00574 -0.02756 -1400.92393 595.66702 75.32366 0.00785 0.00000 0.00000 0.00000 + C 1.82658 1.71230 3.54553 -0.02679 0.01440 0.02508 -437.24009 1539.02701 -1162.47324 -0.00638 0.00000 0.00000 0.00000 + C 2.69427 2.66347 4.45646 -0.03484 -0.01260 -0.02815 1524.63942 -976.57203 891.84050 -0.00778 0.00000 0.00000 0.00000 + C 1.79288 1.85203 0.04654 -0.01679 -0.03698 -0.01968 -51.08570 284.65999 1043.48870 -0.00215 0.00000 0.00000 0.00000 + C 2.65077 2.70605 0.89838 0.00896 -0.00352 -0.03513 114.56134 42.79597 -68.48024 0.01623 0.00000 0.00000 0.00000 + C 1.69949 3.53849 1.67255 0.02630 0.00643 0.08500 592.83391 -496.00528 -779.51088 -0.00488 0.00000 0.00000 0.00000 + C 2.65727 4.45755 2.65811 -0.05712 0.04019 -0.04554 -1797.66168 81.53226 943.99298 -0.00133 0.00000 0.00000 0.00000 + C 3.49949 1.82352 1.79765 0.04655 -0.00895 0.02118 46.74726 -984.01749 414.48219 -0.00114 0.00000 0.00000 0.00000 + C 4.37087 2.75821 2.71352 0.03701 -0.03054 -0.03359 910.60369 -208.84053 647.32132 -0.01496 0.00000 0.00000 0.00000 + C 3.44013 0.04341 -0.04069 0.05100 -0.02460 0.05531 309.13684 872.77699 -1685.99958 0.01238 0.00000 0.00000 0.00000 + C 4.35955 0.86018 0.89639 0.00720 0.04935 -0.05098 -190.76373 -569.75938 277.32552 -0.00600 0.00000 0.00000 0.00000 +16 +time= 26.000 (fs) Energy= -92.31244 (Hartree) Temperature= 1076.647 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06187 3.51407 3.55524 0.02266 0.01230 0.01793 39.37033 -596.38342 118.53967 -0.01629 0.00000 0.00000 0.00000 + C 1.00114 4.44272 4.52321 -0.04574 0.01426 -0.07266 511.71349 1513.52071 -1985.26149 -0.00049 0.00000 0.00000 0.00000 + C 0.06311 1.74707 1.76282 -0.03311 -0.01905 0.01870 720.41788 -492.37651 726.90341 0.01162 0.00000 0.00000 0.00000 + C 0.90696 2.58497 2.60666 0.02223 0.03312 0.02199 314.30110 -588.84388 303.11426 0.00275 0.00000 0.00000 0.00000 + C 1.80900 0.02326 1.79082 0.03573 -0.03636 0.05999 -1143.52761 -21.77723 436.12754 0.00614 0.00000 0.00000 0.00000 + C 2.75415 0.87734 2.71243 -0.04310 -0.00412 -0.02577 -1688.24487 650.09233 -37.49228 0.01143 0.00000 0.00000 0.00000 + C 1.82085 1.72908 3.53438 -0.02036 0.00202 0.04160 -573.22842 1677.81059 -1114.67869 -0.00252 0.00000 0.00000 0.00000 + C 2.70881 2.65268 4.46464 -0.04199 0.00348 -0.03693 1453.65389 -1079.32479 817.76667 -0.00944 0.00000 0.00000 0.00000 + C 1.79163 1.85345 0.05667 -0.01534 -0.03152 -0.02895 -125.17773 142.29034 1012.99364 -0.00124 0.00000 0.00000 0.00000 + C 2.65235 2.70635 0.89618 0.01927 -0.00916 -0.02512 158.01991 30.02308 -220.65495 0.01693 0.00000 0.00000 0.00000 + C 1.70683 3.53355 1.66797 0.01509 0.01057 0.08791 733.94092 -493.81906 -458.38221 -0.00622 0.00000 0.00000 0.00000 + C 2.63596 4.46011 2.66610 -0.03881 0.03719 -0.05322 -2130.94076 256.04279 798.83937 -0.00329 0.00000 0.00000 0.00000 + C 3.50195 1.81280 1.80291 0.04346 -0.00380 0.01859 246.11735 -1071.67306 525.40382 -0.00206 0.00000 0.00000 0.00000 + C 4.38200 2.75472 2.71890 0.02600 -0.02645 -0.04139 1113.18170 -348.84915 537.85402 -0.01493 0.00000 0.00000 0.00000 + C 3.44554 0.05154 -0.05605 0.04605 -0.03658 0.07488 540.60150 812.60502 -1536.50190 0.01337 0.00000 0.00000 0.00000 + C 4.35784 0.85629 0.89714 0.00969 0.05411 -0.05796 -170.19866 -389.33774 75.42912 -0.00577 0.00000 0.00000 0.00000 +16 +time= 27.000 (fs) Energy= -92.31262 (Hartree) Temperature= 1208.034 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06324 3.50833 3.55724 0.01559 0.02548 0.00563 136.93923 -574.17281 200.57298 -0.01951 0.00000 0.00000 0.00000 + C 1.00457 4.45922 4.49928 -0.04988 -0.01064 -0.04048 343.09146 1649.93648 -2392.75853 -0.00067 0.00000 0.00000 0.00000 + C 0.06927 1.74109 1.77124 -0.04027 -0.01738 0.00959 615.79786 -597.85049 842.74284 0.01288 0.00000 0.00000 0.00000 + C 0.91120 2.58019 2.61077 0.01910 0.03994 0.01694 423.83422 -478.01655 411.63994 0.00197 0.00000 0.00000 0.00000 + C 1.79850 0.02149 1.79794 0.04349 -0.02926 0.04264 -1049.93094 -176.99240 712.39108 0.00477 0.00000 0.00000 0.00000 + C 2.73459 0.88399 2.71094 -0.03264 -0.01427 -0.02178 -1956.12802 665.24802 -148.50296 0.01451 0.00000 0.00000 0.00000 + C 1.81396 1.74678 3.52444 -0.01280 -0.01100 0.05630 -688.74695 1770.60152 -994.19416 0.00158 0.00000 0.00000 0.00000 + C 2.72229 2.64149 4.47166 -0.04697 0.01868 -0.04201 1348.18313 -1118.74131 702.38766 -0.01049 0.00000 0.00000 0.00000 + C 1.78966 1.85361 0.06608 -0.01265 -0.02258 -0.04052 -196.95151 15.82373 941.24919 0.00008 0.00000 0.00000 0.00000 + C 2.65482 2.70627 0.89280 0.02905 -0.01476 -0.01190 247.15169 -7.29462 -338.08172 0.01710 0.00000 0.00000 0.00000 + C 1.71517 3.52882 1.66688 0.00289 0.01601 0.08542 834.29240 -473.83122 -108.67387 -0.00732 0.00000 0.00000 0.00000 + C 2.61193 4.46437 2.67224 -0.01657 0.02959 -0.05584 -2402.85744 426.52477 613.46457 -0.00634 0.00000 0.00000 0.00000 + C 3.50638 1.80139 1.80921 0.03818 0.00162 0.01336 442.19496 -1141.57739 630.68391 -0.00286 0.00000 0.00000 0.00000 + C 4.39479 2.74993 2.72280 0.01408 -0.02202 -0.04552 1278.79846 -478.44805 389.53982 -0.01451 0.00000 0.00000 0.00000 + C 3.45316 0.05852 -0.06901 0.03786 -0.04497 0.08806 762.46901 698.35110 -1296.14472 0.01427 0.00000 0.00000 0.00000 + C 4.35646 0.85449 0.89548 0.01351 0.05571 -0.06005 -138.13758 -179.56078 -166.31603 -0.00545 0.00000 0.00000 0.00000 +16 +time= 28.000 (fs) Energy= -92.30924 (Hartree) Temperature= 1310.194 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06534 3.50338 3.55959 0.00756 0.03752 -0.00733 209.20703 -494.55527 234.33079 -0.02184 0.00000 0.00000 0.00000 + C 1.00605 4.47608 4.47246 -0.05411 -0.03825 -0.00337 148.13825 1686.08468 -2682.00229 -0.00048 0.00000 0.00000 0.00000 + C 0.07402 1.73408 1.78049 -0.04634 -0.01330 -0.00177 475.00017 -700.96947 924.91065 0.01311 0.00000 0.00000 0.00000 + C 0.91645 2.57687 2.61581 0.01327 0.04625 0.01142 525.09793 -332.39966 503.72896 0.00165 0.00000 0.00000 0.00000 + C 1.78932 0.01840 1.80723 0.04932 -0.02060 0.02082 -917.90594 -309.70117 928.12549 0.00363 0.00000 0.00000 0.00000 + C 2.71268 0.89037 2.70846 -0.02005 -0.02360 -0.01589 -2191.22298 637.50436 -248.05950 0.01695 0.00000 0.00000 0.00000 + C 1.80619 1.76489 3.51639 -0.00460 -0.02418 0.06848 -777.41920 1811.15166 -804.61002 0.00577 0.00000 0.00000 0.00000 + C 2.73444 2.63054 4.47725 -0.04958 0.03222 -0.04315 1215.07859 -1094.72491 559.05208 -0.01107 0.00000 0.00000 0.00000 + C 1.78705 1.85282 0.07424 -0.00831 -0.01027 -0.05382 -260.76740 -79.07036 815.99666 0.00170 0.00000 0.00000 0.00000 + C 2.65864 2.70557 0.88875 0.03731 -0.01963 0.00344 381.87464 -70.23033 -405.11467 0.01664 0.00000 0.00000 0.00000 + C 1.72404 3.52452 1.66936 -0.00910 0.02179 0.07760 887.10837 -429.36187 247.89398 -0.00809 0.00000 0.00000 0.00000 + C 2.58601 4.47010 2.67631 0.00858 0.01810 -0.05372 -2591.89158 572.82716 407.15215 -0.01037 0.00000 0.00000 0.00000 + C 3.51263 1.78948 1.81640 0.03110 0.00709 0.00587 625.17094 -1190.98124 718.36558 -0.00393 0.00000 0.00000 0.00000 + C 4.40880 2.74398 2.72495 0.00156 -0.01735 -0.04570 1400.87713 -595.32740 215.92474 -0.01374 0.00000 0.00000 0.00000 + C 3.46276 0.06394 -0.07888 0.02665 -0.04976 0.09451 959.86038 542.19348 -986.85486 0.01516 0.00000 0.00000 0.00000 + C 4.35558 0.85497 0.89119 0.01849 0.05425 -0.05713 -88.20632 47.56036 -428.83976 -0.00509 0.00000 0.00000 0.00000 +16 +time= 29.000 (fs) Energy= -92.30153 (Hartree) Temperature= 1362.614 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06784 3.49979 3.56173 -0.00086 0.04716 -0.01963 250.76278 -359.44640 214.41251 -0.02312 0.00000 0.00000 0.00000 + C 1.00531 4.49213 4.44422 -0.05895 -0.06590 0.03506 -74.32769 1604.66942 -2824.51380 0.00018 0.00000 0.00000 0.00000 + C 0.07703 1.72617 1.79011 -0.05082 -0.00713 -0.01417 301.07857 -790.82839 961.57363 0.01183 0.00000 0.00000 0.00000 + C 0.92251 2.57534 2.62157 0.00485 0.05191 0.00546 605.89717 -152.58345 576.06561 0.00212 0.00000 0.00000 0.00000 + C 1.78179 0.01428 1.81783 0.05356 -0.01209 -0.00350 -753.44721 -411.79104 1060.53539 0.00324 0.00000 0.00000 0.00000 + C 2.68887 0.89605 2.70519 -0.00574 -0.03113 -0.00856 -2381.27992 568.01561 -327.25051 0.01830 0.00000 0.00000 0.00000 + C 1.79784 1.78285 3.51086 0.00398 -0.03701 0.07761 -834.52444 1795.27730 -553.25158 0.00990 0.00000 0.00000 0.00000 + C 2.74507 2.62043 4.48128 -0.04984 0.04364 -0.04075 1062.78767 -1010.71224 403.04011 -0.01137 0.00000 0.00000 0.00000 + C 1.78396 1.85156 0.08051 -0.00218 0.00450 -0.06766 -308.88742 -126.40406 627.09506 0.00387 0.00000 0.00000 0.00000 + C 2.66422 2.70400 0.88465 0.04302 -0.02314 0.01958 557.62933 -156.77918 -409.96208 0.01537 0.00000 0.00000 0.00000 + C 1.73295 3.52095 1.67524 -0.01981 0.02696 0.06507 890.52828 -357.70311 588.18511 -0.00849 0.00000 0.00000 0.00000 + C 2.55921 4.47687 2.67830 0.03497 0.00430 -0.04785 -2679.90293 676.77493 199.11354 -0.01471 0.00000 0.00000 0.00000 + C 3.52049 1.77730 1.82417 0.02280 0.01241 -0.00324 786.23447 -1217.94780 777.47769 -0.00544 0.00000 0.00000 0.00000 + C 4.42353 2.73701 2.72528 -0.01101 -0.01251 -0.04207 1473.96227 -697.31651 32.72505 -0.01290 0.00000 0.00000 0.00000 + C 3.47394 0.06752 -0.08522 0.01331 -0.05155 0.09483 1118.11406 357.37003 -633.97681 0.01574 0.00000 0.00000 0.00000 + C 4.35543 0.85776 0.88428 0.02411 0.05000 -0.04961 -14.62500 279.40487 -691.26892 -0.00453 0.00000 0.00000 0.00000 +16 +time= 30.000 (fs) Energy= -92.28995 (Hartree) Temperature= 1356.521 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07043 3.49802 3.56314 -0.00944 0.05371 -0.03027 258.32567 -176.63077 141.12052 -0.02322 0.00000 0.00000 0.00000 + C 1.00203 4.50613 4.41615 -0.06383 -0.09066 0.07101 -327.45785 1399.77181 -2806.60555 0.00155 0.00000 0.00000 0.00000 + C 0.07803 1.71760 1.79957 -0.05344 0.00039 -0.02623 99.63887 -857.57935 945.80471 0.00886 0.00000 0.00000 0.00000 + C 0.92905 2.57594 2.62783 -0.00565 0.05655 -0.00064 653.99470 59.84014 625.57498 0.00316 0.00000 0.00000 0.00000 + C 1.77617 0.00946 1.82878 0.05611 -0.00500 -0.02823 -561.98349 -482.02851 1094.48433 0.00358 0.00000 0.00000 0.00000 + C 2.66371 0.90067 2.70141 0.00970 -0.03604 -0.00040 -2515.72267 462.43605 -378.68356 0.01829 0.00000 0.00000 0.00000 + C 1.78928 1.80006 3.50835 0.01239 -0.04882 0.08325 -856.52654 1721.40936 -250.62054 0.01373 0.00000 0.00000 0.00000 + C 2.75407 2.61171 4.48377 -0.04805 0.05265 -0.03543 900.59241 -872.81370 249.08804 -0.01132 0.00000 0.00000 0.00000 + C 1.78064 1.85042 0.08421 0.00507 0.01984 -0.07983 -332.72737 -113.32709 369.66582 0.00654 0.00000 0.00000 0.00000 + C 2.67187 2.70138 0.88118 0.04572 -0.02476 0.03503 764.93229 -261.98348 -346.20623 0.01339 0.00000 0.00000 0.00000 + C 1.74142 3.51834 1.68414 -0.02828 0.03058 0.04873 847.41318 -260.26949 890.36658 -0.00818 0.00000 0.00000 0.00000 + C 2.53266 4.48413 2.67836 0.06055 -0.00988 -0.03962 -2655.89108 726.03858 5.76198 -0.01898 0.00000 0.00000 0.00000 + C 3.52968 1.76508 1.83217 0.01374 0.01725 -0.01314 918.55081 -1221.73962 799.47649 -0.00739 0.00000 0.00000 0.00000 + C 4.43848 2.72918 2.72384 -0.02298 -0.00745 -0.03529 1494.98399 -782.48992 -143.85223 -0.01160 0.00000 0.00000 0.00000 + C 3.48620 0.06907 -0.08785 -0.00081 -0.05114 0.08978 1225.58119 155.70484 -262.25792 0.01559 0.00000 0.00000 0.00000 + C 4.35630 0.86280 0.87495 0.02976 0.04354 -0.03802 86.29589 503.66114 -933.11743 -0.00401 0.00000 0.00000 0.00000 +16 +time= 31.000 (fs) Energy= -92.27634 (Hartree) Temperature= 1302.564 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07272 3.49845 3.56334 -0.01799 0.05669 -0.03830 229.75833 42.30380 19.28952 -0.02208 0.00000 0.00000 0.00000 + C 0.99591 4.51691 4.38984 -0.06714 -0.10978 0.10107 -611.93395 1078.60091 -2631.39673 0.00346 0.00000 0.00000 0.00000 + C 0.07681 1.70865 1.80833 -0.05402 0.00854 -0.03668 -121.94793 -894.24821 876.78727 0.00437 0.00000 0.00000 0.00000 + C 0.93564 2.57895 2.63433 -0.01730 0.05972 -0.00651 659.02014 301.31295 650.46616 0.00464 0.00000 0.00000 0.00000 + C 1.77267 0.00421 1.83901 0.05658 -0.00015 -0.05171 -349.95203 -524.77900 1023.63675 0.00462 0.00000 0.00000 0.00000 + C 2.63785 0.90398 2.69743 0.02581 -0.03788 0.00805 -2586.68197 330.46315 -397.39061 0.01701 0.00000 0.00000 0.00000 + C 1.78085 1.81597 3.50925 0.02008 -0.05905 0.08487 -842.38669 1591.36325 89.91581 0.01697 0.00000 0.00000 0.00000 + C 2.76145 2.60481 4.48487 -0.04471 0.05913 -0.02791 737.37312 -689.26464 110.22383 -0.01082 0.00000 0.00000 0.00000 + C 1.77738 1.85008 0.08469 0.01208 0.03308 -0.08782 -326.23871 -34.70578 48.53128 0.00891 0.00000 0.00000 0.00000 + C 2.68179 2.69760 0.87905 0.04536 -0.02429 0.04821 992.00252 -378.46313 -213.72513 0.01087 0.00000 0.00000 0.00000 + C 1.74907 3.51691 1.69550 -0.03379 0.03212 0.02982 765.42528 -142.78615 1135.68154 -0.00724 0.00000 0.00000 0.00000 + C 2.50748 4.49129 2.67674 0.08376 -0.02281 -0.03027 -2518.12857 716.36306 -161.61601 -0.02200 0.00000 0.00000 0.00000 + C 3.53985 1.75305 1.83996 0.00454 0.02148 -0.02291 1017.31109 -1203.33694 779.28359 -0.00987 0.00000 0.00000 0.00000 + C 4.45313 2.72069 2.72085 -0.03372 -0.00198 -0.02645 1464.13256 -848.93964 -299.57131 -0.00939 0.00000 0.00000 0.00000 + C 3.49896 0.06854 -0.08679 -0.01440 -0.04925 0.08040 1276.47793 -53.72480 105.33994 0.01435 0.00000 0.00000 0.00000 + C 4.35845 0.86990 0.86359 0.03470 0.03531 -0.02333 215.76888 709.84116 -1135.45590 -0.00380 0.00000 0.00000 0.00000 +16 +time= 32.000 (fs) Energy= -92.26331 (Hartree) Temperature= 1229.207 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07436 3.50128 3.56192 -0.02643 0.05596 -0.04304 163.71653 283.31789 -141.77966 -0.01997 0.00000 0.00000 0.00000 + C 0.98670 4.52353 4.36666 -0.06661 -0.12080 0.12273 -921.78831 661.12701 -2317.86549 0.00520 0.00000 0.00000 0.00000 + C 0.07325 1.69969 1.81593 -0.05266 0.01665 -0.04468 -355.32514 -896.87235 759.45776 -0.00136 0.00000 0.00000 0.00000 + C 0.94178 2.58462 2.64084 -0.02888 0.06082 -0.01157 614.36159 566.28643 650.80050 0.00665 0.00000 0.00000 0.00000 + C 1.77141 -0.00127 1.84750 0.05433 0.00221 -0.07249 -125.98283 -548.23167 849.12362 0.00624 0.00000 0.00000 0.00000 + C 2.61196 0.90582 2.69362 0.04232 -0.03665 0.01619 -2588.92517 184.44623 -380.61648 0.01445 0.00000 0.00000 0.00000 + C 1.77291 1.83008 3.51377 0.02634 -0.06684 0.08198 -793.78532 1410.19852 452.08599 0.01936 0.00000 0.00000 0.00000 + C 2.76725 2.60012 4.48484 -0.04038 0.06304 -0.01890 580.29990 -469.40341 -3.06897 -0.00967 0.00000 0.00000 0.00000 + C 1.77448 1.85111 0.08149 0.01710 0.04118 -0.08908 -289.20481 103.29700 -320.41658 0.01067 0.00000 0.00000 0.00000 + C 2.69405 2.69262 0.87885 0.04214 -0.02167 0.05775 1226.30914 -497.57165 -19.46529 0.00799 0.00000 0.00000 0.00000 + C 1.75563 3.51678 1.70860 -0.03623 0.03143 0.00978 655.69439 -13.50856 1310.34828 -0.00560 0.00000 0.00000 0.00000 + C 2.48475 4.49780 2.67377 0.10361 -0.03316 -0.02059 -2272.63589 650.61403 -296.54289 -0.02311 0.00000 0.00000 0.00000 + C 3.55065 1.74140 1.84712 -0.00433 0.02491 -0.03176 1080.26657 -1164.62555 715.91479 -0.01263 0.00000 0.00000 0.00000 + C 4.46697 2.71175 2.71660 -0.04274 0.00422 -0.01691 1384.74554 -894.05079 -424.29573 -0.00603 0.00000 0.00000 0.00000 + C 3.51167 0.06589 -0.08230 -0.02645 -0.04635 0.06774 1270.59273 -264.27599 449.29718 0.01177 0.00000 0.00000 0.00000 + C 4.36217 0.87879 0.85076 0.03822 0.02579 -0.00647 371.66106 889.25286 -1282.97704 -0.00394 0.00000 0.00000 0.00000 +16 +time= 33.000 (fs) Energy= -92.25330 (Hartree) Temperature= 1172.528 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07495 3.50659 3.55862 -0.03448 0.05165 -0.04423 59.20478 531.23112 -329.59347 -0.01709 0.00000 0.00000 0.00000 + C 0.97428 4.52531 4.34769 -0.06053 -0.12194 0.13454 -1241.42821 178.71999 -1897.17318 0.00609 0.00000 0.00000 0.00000 + C 0.06733 1.69104 1.82195 -0.04937 0.02410 -0.04969 -592.33398 -864.36910 602.50056 -0.00737 0.00000 0.00000 0.00000 + C 0.94696 2.59308 2.64713 -0.03912 0.05907 -0.01511 518.39956 846.57617 629.08433 0.00904 0.00000 0.00000 0.00000 + C 1.77239 -0.00689 1.85329 0.04882 0.00235 -0.08926 98.22670 -562.08975 578.54455 0.00813 0.00000 0.00000 0.00000 + C 2.58677 0.90619 2.69034 0.05860 -0.03265 0.02345 -2518.66587 37.28773 -328.40902 0.01069 0.00000 0.00000 0.00000 + C 1.76576 1.84195 3.52194 0.03052 -0.07113 0.07417 -715.69005 1186.98530 816.91912 0.02037 0.00000 0.00000 0.00000 + C 2.77159 2.59789 4.48401 -0.03574 0.06438 -0.00909 434.34009 -223.19063 -83.14829 -0.00793 0.00000 0.00000 0.00000 + C 1.77219 1.85392 0.07439 0.01882 0.04180 -0.08216 -228.97224 281.28106 -710.03841 0.01162 0.00000 0.00000 0.00000 + C 2.70861 2.68652 0.88109 0.03636 -0.01709 0.06253 1455.76319 -610.10400 223.31846 0.00498 0.00000 0.00000 0.00000 + C 1.76094 3.51796 1.72267 -0.03563 0.02868 -0.01005 530.40631 118.38441 1406.38350 -0.00326 0.00000 0.00000 0.00000 + C 2.46545 4.50318 2.66981 0.11972 -0.04041 -0.01115 -1930.37773 537.70485 -396.06452 -0.02243 0.00000 0.00000 0.00000 + C 3.56173 1.73032 1.85324 -0.01241 0.02772 -0.03907 1107.45528 -1108.50709 611.68341 -0.01512 0.00000 0.00000 0.00000 + C 4.47960 2.70261 2.71147 -0.04988 0.01117 -0.00818 1262.55136 -913.92794 -513.65664 -0.00172 0.00000 0.00000 0.00000 + C 3.52379 0.06118 -0.07476 -0.03607 -0.04246 0.05277 1212.36869 -471.19927 753.90044 0.00818 0.00000 0.00000 0.00000 + C 4.36766 0.88914 0.83712 0.03975 0.01520 0.01161 548.75212 1035.21716 -1364.25085 -0.00417 0.00000 0.00000 0.00000 +16 +time= 34.000 (fs) Energy= -92.24765 (Hartree) Temperature= 1162.192 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07412 3.51430 3.55332 -0.04184 0.04408 -0.04163 -83.67316 770.87767 -530.04388 -0.01382 0.00000 0.00000 0.00000 + C 0.95881 4.52203 4.33361 -0.04844 -0.11298 0.13670 -1547.66224 -328.59108 -1407.74325 0.00567 0.00000 0.00000 0.00000 + C 0.05908 1.68306 1.82613 -0.04444 0.03057 -0.05163 -824.82589 -798.33235 417.30938 -0.01286 0.00000 0.00000 0.00000 + C 0.95071 2.60439 2.65304 -0.04708 0.05398 -0.01680 374.80178 1130.50758 590.90278 0.01144 0.00000 0.00000 0.00000 + C 1.77548 -0.01265 1.85554 0.04007 0.00090 -0.10114 308.42018 -575.38214 225.39258 0.01013 0.00000 0.00000 0.00000 + C 2.56302 0.90520 2.68791 0.07409 -0.02662 0.02914 -2374.72377 -99.03991 -243.23134 0.00633 0.00000 0.00000 0.00000 + C 1.75960 1.85130 3.53358 0.03240 -0.07093 0.06142 -616.13718 935.49752 1163.15898 0.01988 0.00000 0.00000 0.00000 + C 2.77461 2.59828 4.48276 -0.03129 0.06312 0.00093 301.53574 39.16940 -125.22286 -0.00587 0.00000 0.00000 0.00000 + C 1.77061 1.85861 0.06353 0.01717 0.03419 -0.06705 -158.81274 469.11232 -1086.14895 0.01197 0.00000 0.00000 0.00000 + C 2.72530 2.67945 0.88605 0.02813 -0.01079 0.06187 1669.16827 -707.37990 496.05130 0.00203 0.00000 0.00000 0.00000 + C 1.76496 3.52040 1.73688 -0.03241 0.02428 -0.02849 402.04452 244.13607 1421.47002 -0.00054 0.00000 0.00000 0.00000 + C 2.45040 4.50707 2.66522 0.13161 -0.04449 -0.00226 -1504.35331 389.16658 -459.67228 -0.02030 0.00000 0.00000 0.00000 + C 3.57273 1.71994 1.85795 -0.01955 0.03004 -0.04456 1100.77267 -1037.21584 471.68627 -0.01725 0.00000 0.00000 0.00000 + C 4.49064 2.69357 2.70577 -0.05521 0.01874 -0.00156 1104.11649 -904.46981 -569.55833 0.00329 0.00000 0.00000 0.00000 + C 3.53489 0.05448 -0.06469 -0.04258 -0.03742 0.03628 1110.15238 -669.84163 1007.26064 0.00409 0.00000 0.00000 0.00000 + C 4.37505 0.90056 0.82340 0.03876 0.00345 0.02982 739.17624 1141.78551 -1371.61107 -0.00419 0.00000 0.00000 0.00000 +16 +time= 35.000 (fs) Energy= -92.24610 (Hartree) Temperature= 1209.835 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07148 3.52418 3.54605 -0.04801 0.03375 -0.03544 -263.36356 987.82662 -727.27906 -0.01023 0.00000 0.00000 0.00000 + C 0.94066 4.51384 4.32473 -0.03125 -0.09546 0.13092 -1814.19868 -818.38796 -888.17487 0.00386 0.00000 0.00000 0.00000 + C 0.04863 1.67604 1.82829 -0.03799 0.03589 -0.05071 -1045.36041 -701.59265 216.09891 -0.01728 0.00000 0.00000 0.00000 + C 0.95263 2.61843 2.65847 -0.05205 0.04529 -0.01665 191.49153 1403.72795 543.56828 0.01320 0.00000 0.00000 0.00000 + C 1.78038 -0.01860 1.85362 0.02846 -0.00106 -0.10736 490.03548 -594.81343 -192.39847 0.01216 0.00000 0.00000 0.00000 + C 2.54145 0.90305 2.68660 0.08811 -0.01950 0.03264 -2157.75993 -215.35359 -130.40814 0.00133 0.00000 0.00000 0.00000 + C 1.75455 1.85804 3.54826 0.03242 -0.06569 0.04405 -504.14372 674.00827 1468.82775 0.01853 0.00000 0.00000 0.00000 + C 2.77643 2.60135 4.48149 -0.02753 0.05914 0.01057 181.86449 306.93028 -126.62314 -0.00383 0.00000 0.00000 0.00000 + C 1.76968 1.86494 0.04940 0.01356 0.01941 -0.04525 -92.61873 632.17646 -1412.99660 0.01231 0.00000 0.00000 0.00000 + C 2.74385 2.67164 0.89381 0.01758 -0.00323 0.05571 1855.24948 -781.42757 776.72769 -0.00089 0.00000 0.00000 0.00000 + C 1.76777 3.52397 1.75046 -0.02710 0.01904 -0.04445 281.70679 356.32567 1358.32313 0.00225 0.00000 0.00000 0.00000 + C 2.44030 4.50924 2.66034 0.13899 -0.04567 0.00593 -1009.70111 217.16926 -488.00119 -0.01720 0.00000 0.00000 0.00000 + C 3.58336 1.71042 1.86098 -0.02556 0.03218 -0.04783 1062.84205 -952.33435 302.47021 -0.01878 0.00000 0.00000 0.00000 + C 4.49980 2.68495 2.69978 -0.05900 0.02635 0.00222 915.91593 -861.89476 -599.37317 0.00848 0.00000 0.00000 0.00000 + C 3.54465 0.04594 -0.05268 -0.04574 -0.03087 0.01913 975.44014 -854.69444 1200.61827 -0.00002 0.00000 0.00000 0.00000 + C 4.38438 0.91258 0.81039 0.03480 -0.00957 0.04758 932.60024 1202.33425 -1301.37959 -0.00388 0.00000 0.00000 0.00000 +16 +time= 36.000 (fs) Energy= -92.24709 (Hartree) Temperature= 1306.100 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06672 3.53587 3.53699 -0.05251 0.02137 -0.02606 -476.04806 1168.90560 -905.51708 -0.00603 0.00000 0.00000 0.00000 + C 0.92049 4.50131 4.32102 -0.01093 -0.07201 0.11962 -2017.11953 -1252.97558 -371.40588 0.00087 0.00000 0.00000 0.00000 + C 0.03616 1.67026 1.82839 -0.03005 0.04013 -0.04737 -1246.51242 -577.85420 10.52337 -0.02004 0.00000 0.00000 0.00000 + C 0.95242 2.63492 2.66342 -0.05395 0.03338 -0.01514 -20.32694 1649.79259 494.45917 0.01381 0.00000 0.00000 0.00000 + C 1.78667 -0.02482 1.84709 0.01477 -0.00220 -0.10747 629.36474 -622.63275 -652.83485 0.01360 0.00000 0.00000 0.00000 + C 2.52274 0.89999 2.68662 0.09968 -0.01235 0.03346 -1871.01474 -306.01574 1.79861 -0.00394 0.00000 0.00000 0.00000 + C 1.75068 1.86228 3.56538 0.03151 -0.05544 0.02289 -387.19238 423.56198 1711.94660 0.01633 0.00000 0.00000 0.00000 + C 2.77716 2.60703 4.48062 -0.02482 0.05231 0.01924 73.03284 568.30481 -87.33001 -0.00203 0.00000 0.00000 0.00000 + C 1.76929 1.87232 0.03280 0.01005 -0.00009 -0.01936 -39.01742 738.84300 -1659.55991 0.01326 0.00000 0.00000 0.00000 + C 2.76388 2.66338 0.90423 0.00452 0.00522 0.04450 2002.32718 -825.73358 1041.80829 -0.00407 0.00000 0.00000 0.00000 + C 1.76956 3.52847 1.76270 -0.02031 0.01365 -0.05717 178.60506 450.59252 1224.00767 0.00468 0.00000 0.00000 0.00000 + C 2.43567 4.50957 2.65551 0.14170 -0.04458 0.01340 -463.32659 33.17598 -482.43740 -0.01364 0.00000 0.00000 0.00000 + C 3.59333 1.70188 1.86210 -0.03022 0.03412 -0.04876 996.92372 -854.09055 112.41881 -0.01951 0.00000 0.00000 0.00000 + C 4.50683 2.67710 2.69364 -0.06154 0.03314 0.00295 703.26446 -784.68653 -613.85625 0.01327 0.00000 0.00000 0.00000 + C 3.55286 0.03575 -0.03940 -0.04543 -0.02249 0.00200 821.00776 -1018.38952 1328.16565 -0.00390 0.00000 0.00000 0.00000 + C 4.39554 0.92467 0.79887 0.02761 -0.02413 0.06423 1116.03232 1209.20197 -1152.18681 -0.00265 0.00000 0.00000 0.00000 +16 +time= 37.000 (fs) Energy= -92.24853 (Hartree) Temperature= 1426.858 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05957 3.54890 3.52650 -0.05496 0.00790 -0.01398 -715.28072 1303.11464 -1049.79314 -0.00128 0.00000 0.00000 0.00000 + C 0.89910 4.48528 4.32220 0.01006 -0.04549 0.10473 -2139.46389 -1603.72863 118.22154 -0.00259 0.00000 0.00000 0.00000 + C 0.02196 1.66596 1.82650 -0.02061 0.04326 -0.04195 -1420.26952 -430.65645 -188.90421 -0.02073 0.00000 0.00000 0.00000 + C 0.94994 2.65345 2.66791 -0.05310 0.01890 -0.01313 -248.40571 1852.81904 449.12873 0.01316 0.00000 0.00000 0.00000 + C 1.79382 -0.03138 1.83578 -0.00005 -0.00123 -0.10117 715.35338 -655.43487 -1130.51109 0.01379 0.00000 0.00000 0.00000 + C 2.50752 0.89629 2.68805 0.10815 -0.00603 0.03115 -1521.89061 -369.63589 142.59137 -0.00866 0.00000 0.00000 0.00000 + C 1.74799 1.86434 3.58411 0.03076 -0.04089 -0.00057 -269.12091 206.04078 1872.87100 0.01300 0.00000 0.00000 0.00000 + C 2.77687 2.61513 4.48052 -0.02333 0.04241 0.02623 -28.78275 810.13998 -9.81475 -0.00065 0.00000 0.00000 0.00000 + C 1.76931 1.87999 0.01476 0.00842 -0.02145 0.00775 1.82042 766.39765 -1804.15050 0.01489 0.00000 0.00000 0.00000 + C 2.78485 2.65503 0.91692 -0.01094 0.01402 0.02908 2097.07480 -834.99198 1268.40335 -0.00782 0.00000 0.00000 0.00000 + C 1.77056 3.53373 1.77300 -0.01257 0.00880 -0.06607 99.78605 525.11530 1029.19966 0.00667 0.00000 0.00000 0.00000 + C 2.43683 4.50804 2.65107 0.13957 -0.04188 0.02013 116.05415 -153.37382 -444.46325 -0.00990 0.00000 0.00000 0.00000 + C 3.60240 1.69445 1.86121 -0.03341 0.03578 -0.04706 907.30559 -742.65533 -88.99632 -0.01948 0.00000 0.00000 0.00000 + C 4.51154 2.67035 2.68739 -0.06282 0.03809 0.00104 470.60118 -674.75892 -624.90915 0.01708 0.00000 0.00000 0.00000 + C 3.55947 0.02423 -0.02553 -0.04203 -0.01202 -0.01465 660.66834 -1151.64580 1386.57588 -0.00733 0.00000 0.00000 0.00000 + C 4.40828 0.93621 0.78961 0.01745 -0.04002 0.07932 1274.55019 1153.25430 -925.44913 -0.00016 0.00000 0.00000 0.00000 +16 +time= 38.000 (fs) Energy= -92.24858 (Hartree) Temperature= 1543.546 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04985 3.56273 3.51503 -0.05486 -0.00563 0.00018 -972.32694 1382.94905 -1146.39944 0.00378 0.00000 0.00000 0.00000 + C 0.87736 4.46675 4.32783 0.02935 -0.01854 0.08750 -2173.83710 -1852.60011 563.00966 -0.00529 0.00000 0.00000 0.00000 + C 0.00638 1.66332 1.82278 -0.00965 0.04537 -0.03470 -1557.99926 -264.04119 -372.44996 -0.01918 0.00000 0.00000 0.00000 + C 0.94513 2.67344 2.67201 -0.05003 0.00279 -0.01164 -480.94238 1998.63399 409.71200 0.01136 0.00000 0.00000 0.00000 + C 1.80123 -0.03822 1.81982 -0.01529 0.00274 -0.08838 740.60188 -684.10358 -1596.97061 0.01250 0.00000 0.00000 0.00000 + C 2.49630 0.89221 2.69083 0.11282 -0.00099 0.02543 -1121.37703 -408.30079 278.56050 -0.01238 0.00000 0.00000 0.00000 + C 1.74650 1.86475 3.60348 0.03099 -0.02338 -0.02457 -149.44059 41.29420 1937.26603 0.00907 0.00000 0.00000 0.00000 + C 2.77559 2.62531 4.48152 -0.02304 0.02937 0.03066 -128.17190 1017.57102 99.99257 0.00028 0.00000 0.00000 0.00000 + C 1.76968 1.88702 -0.00360 0.00949 -0.04185 0.03349 37.18459 703.52435 -1836.34127 0.01635 0.00000 0.00000 0.00000 + C 2.80611 2.64697 0.93127 -0.02852 0.02271 0.01064 2125.92224 -805.91170 1435.97807 -0.01197 0.00000 0.00000 0.00000 + C 1.77106 3.53953 1.78087 -0.00441 0.00495 -0.07071 50.28419 580.89696 787.77902 0.00814 0.00000 0.00000 0.00000 + C 2.44391 4.50469 2.64731 0.13241 -0.03825 0.02596 707.42971 -335.14004 -375.88599 -0.00623 0.00000 0.00000 0.00000 + C 3.61039 1.68827 1.85831 -0.03487 0.03683 -0.04254 799.03488 -618.67787 -290.44581 -0.01881 0.00000 0.00000 0.00000 + C 4.51377 2.66497 2.68096 -0.06249 0.04022 -0.00272 222.91431 -538.65338 -643.12850 0.01963 0.00000 0.00000 0.00000 + C 3.56454 0.01180 -0.01179 -0.03612 0.00047 -0.03036 507.25520 -1243.49129 1374.30995 -0.01056 0.00000 0.00000 0.00000 + C 4.42222 0.94647 0.78336 0.00500 -0.05667 0.09229 1393.46817 1026.05036 -624.98623 0.00330 0.00000 0.00000 0.00000 +16 +time= 39.000 (fs) Energy= -92.24615 (Hartree) Temperature= 1632.721 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03749 3.57678 3.50319 -0.05139 -0.01835 0.01599 -1235.41496 1405.17687 -1183.85841 0.00921 0.00000 0.00000 0.00000 + C 0.85613 4.44683 4.33732 0.04533 0.00683 0.06847 -2122.88994 -1992.09565 949.35439 -0.00623 0.00000 0.00000 0.00000 + C -0.01012 1.66250 1.81747 0.00292 0.04648 -0.02585 -1650.49348 -82.14636 -530.80075 -0.01581 0.00000 0.00000 0.00000 + C 0.93806 2.69420 2.67575 -0.04546 -0.01364 -0.01122 -707.42375 2076.72221 374.26679 0.00859 0.00000 0.00000 0.00000 + C 1.80824 -0.04517 1.79960 -0.03053 0.00990 -0.06927 700.73624 -695.34532 -2021.65164 0.00994 0.00000 0.00000 0.00000 + C 2.48946 0.88795 2.69478 0.11313 0.00286 0.01638 -684.61806 -426.04383 394.57349 -0.01556 0.00000 0.00000 0.00000 + C 1.74625 1.86419 3.62247 0.03224 -0.00481 -0.04742 -24.35823 -55.65628 1898.19654 0.00500 0.00000 0.00000 0.00000 + C 2.77329 2.63706 4.48384 -0.02352 0.01337 0.03165 -229.45121 1174.76826 232.03316 0.00116 0.00000 0.00000 0.00000 + C 1.77046 1.89253 -0.02117 0.01279 -0.05908 0.05581 78.09408 550.93324 -1756.71083 0.01666 0.00000 0.00000 0.00000 + C 2.82687 2.63960 0.94656 -0.04752 0.03079 -0.00960 2076.47895 -737.25231 1528.26096 -0.01605 0.00000 0.00000 0.00000 + C 1.77139 3.54574 1.78604 0.00385 0.00232 -0.07088 33.19995 620.95437 516.58524 0.00889 0.00000 0.00000 0.00000 + C 2.45678 4.49962 2.64452 0.12009 -0.03433 0.03080 1287.25878 -507.09458 -279.38052 -0.00255 0.00000 0.00000 0.00000 + C 3.61718 1.68342 1.85352 -0.03450 0.03687 -0.03498 678.80203 -484.45843 -479.02578 -0.01743 0.00000 0.00000 0.00000 + C 4.51344 2.66109 2.67420 -0.05998 0.03883 -0.00712 -32.54596 -387.51473 -676.06617 0.02064 0.00000 0.00000 0.00000 + C 3.56826 -0.00103 0.00113 -0.02848 0.01466 -0.04456 372.06573 -1282.83849 1292.20809 -0.01364 0.00000 0.00000 0.00000 + C 4.43682 0.95469 0.78078 -0.00844 -0.07280 0.10231 1460.55983 821.89101 -257.98457 0.00718 0.00000 0.00000 0.00000 +16 +time= 40.000 (fs) Energy= -92.24100 (Hartree) Temperature= 1681.274 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02261 3.59049 3.49167 -0.04363 -0.02970 0.03301 -1488.57761 1370.64876 -1152.65219 0.01523 0.00000 0.00000 0.00000 + C 0.83616 4.42659 4.34998 0.05707 0.02943 0.04757 -1996.94772 -2023.61774 1265.28303 -0.00515 0.00000 0.00000 0.00000 + C -0.02701 1.66360 1.81092 0.01681 0.04659 -0.01557 -1688.28493 110.45951 -655.46245 -0.01164 0.00000 0.00000 0.00000 + C 0.92886 2.71503 2.67913 -0.03977 -0.02912 -0.01261 -919.72503 2082.27478 338.34882 0.00486 0.00000 0.00000 0.00000 + C 1.81417 -0.05192 1.77586 -0.04557 0.01974 -0.04428 593.64322 -674.80116 -2373.62804 0.00667 0.00000 0.00000 0.00000 + C 2.48715 0.88368 2.69953 0.10875 0.00613 0.00460 -230.64989 -426.88860 475.10179 -0.01863 0.00000 0.00000 0.00000 + C 1.74735 1.86342 3.64003 0.03375 0.01253 -0.06733 110.06592 -77.49122 1756.42775 0.00102 0.00000 0.00000 0.00000 + C 2.76994 2.64972 4.48756 -0.02413 -0.00482 0.02818 -335.23631 1266.42315 371.74242 0.00258 0.00000 0.00000 0.00000 + C 1.77180 1.89573 -0.03693 0.01709 -0.07155 0.07322 134.00952 319.64689 -1575.70941 0.01537 0.00000 0.00000 0.00000 + C 2.84627 2.63329 0.96190 -0.06718 0.03805 -0.03044 1939.68158 -630.27528 1534.02971 -0.01984 0.00000 0.00000 0.00000 + C 1.77189 3.55224 1.78839 0.01174 0.00063 -0.06638 50.22964 649.49866 234.58078 0.00892 0.00000 0.00000 0.00000 + C 2.47508 4.49295 2.64293 0.10296 -0.03039 0.03465 1830.06027 -666.46653 -158.71260 0.00153 0.00000 0.00000 0.00000 + C 3.62273 1.67998 1.84711 -0.03234 0.03544 -0.02454 554.36551 -344.33574 -640.44138 -0.01506 0.00000 0.00000 0.00000 + C 4.51059 2.65873 2.66693 -0.05471 0.03361 -0.01104 -285.40625 -236.23078 -726.52307 0.02008 0.00000 0.00000 0.00000 + C 3.57090 -0.01363 0.01257 -0.01983 0.02963 -0.05682 263.63551 -1260.05517 1144.12098 -0.01655 0.00000 0.00000 0.00000 + C 4.45151 0.96010 0.78242 -0.02093 -0.08662 0.10818 1469.13659 541.21047 163.49386 0.01062 0.00000 0.00000 0.00000 +16 +time= 41.000 (fs) Energy= -92.23359 (Hartree) Temperature= 1687.386 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00549 3.60332 3.48121 -0.03115 -0.03975 0.05056 -1711.63817 1283.31576 -1045.56345 0.02134 0.00000 0.00000 0.00000 + C 0.81804 4.40704 4.36496 0.06448 0.04901 0.02490 -1811.76793 -1954.82804 1498.69953 -0.00252 0.00000 0.00000 0.00000 + C -0.04364 1.66669 1.80353 0.03156 0.04570 -0.00412 -1663.47017 308.79885 -738.51738 -0.00714 0.00000 0.00000 0.00000 + C 0.91775 2.73519 2.68208 -0.03310 -0.04289 -0.01580 -1111.24511 2016.59106 294.55446 0.00082 0.00000 0.00000 0.00000 + C 1.81836 -0.05802 1.74963 -0.06005 0.03122 -0.01442 418.71087 -610.18680 -2623.40259 0.00310 0.00000 0.00000 0.00000 + C 2.48934 0.87955 2.70460 0.09960 0.00982 -0.00911 218.78461 -412.61164 507.09502 -0.02150 0.00000 0.00000 0.00000 + C 1.74990 1.86315 3.65525 0.03404 0.02620 -0.08247 254.45798 -26.97792 1521.64152 -0.00237 0.00000 0.00000 0.00000 + C 2.76549 2.66253 4.49256 -0.02413 -0.02402 0.01968 -445.41506 1280.53769 499.77327 0.00476 0.00000 0.00000 0.00000 + C 1.77389 1.89602 -0.05004 0.02095 -0.07847 0.08497 209.23909 28.56022 -1311.57207 0.01200 0.00000 0.00000 0.00000 + C 2.86337 2.62842 0.97638 -0.08657 0.04437 -0.05092 1710.53971 -487.75265 1447.79391 -0.02287 0.00000 0.00000 0.00000 + C 1.77290 3.55894 1.78801 0.01878 -0.00065 -0.05729 100.74061 669.77585 -37.36276 0.00820 0.00000 0.00000 0.00000 + C 2.49819 4.48484 2.64275 0.08200 -0.02657 0.03741 2310.91066 -811.68483 -17.90786 0.00604 0.00000 0.00000 0.00000 + C 3.62706 1.67793 1.83951 -0.02883 0.03243 -0.01166 433.78664 -205.03393 -760.69522 -0.01170 0.00000 0.00000 0.00000 + C 4.50536 2.65771 2.65901 -0.04634 0.02487 -0.01340 -522.38232 -101.67778 -792.50447 0.01846 0.00000 0.00000 0.00000 + C 3.57277 -0.02533 0.02194 -0.01075 0.04396 -0.06614 187.63483 -1169.79895 936.83625 -0.01950 0.00000 0.00000 0.00000 + C 4.46572 0.96203 0.78863 -0.03066 -0.09579 0.10855 1421.11376 192.97312 621.13181 0.01289 0.00000 0.00000 0.00000 +16 +time= 42.000 (fs) Energy= -92.22488 (Hartree) Temperature= 1658.389 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01333 3.61480 3.47262 -0.01423 -0.04882 0.06783 -1882.58661 1147.66982 -859.06736 0.02689 0.00000 0.00000 0.00000 + C 0.80219 4.38908 4.38135 0.06788 0.06597 0.00080 -1585.04525 -1796.11077 1638.30956 0.00068 0.00000 0.00000 0.00000 + C -0.05935 1.67176 1.79580 0.04635 0.04380 0.00836 -1570.94863 507.48941 -773.51564 -0.00277 0.00000 0.00000 0.00000 + C 0.90498 2.75404 2.68443 -0.02560 -0.05439 -0.02052 -1276.09733 1885.21944 235.28167 -0.00307 0.00000 0.00000 0.00000 + C 1.82014 -0.06296 1.72217 -0.07318 0.04299 0.01806 177.46856 -493.94448 -2746.29889 0.00037 0.00000 0.00000 0.00000 + C 2.49574 0.87574 2.70941 0.08596 0.01488 -0.02361 640.71925 -381.19263 480.86077 -0.02423 0.00000 0.00000 0.00000 + C 1.75393 1.86397 3.66737 0.03154 0.03412 -0.09168 402.95706 82.14400 1212.59674 -0.00453 0.00000 0.00000 0.00000 + C 2.75992 2.67463 4.49850 -0.02265 -0.04241 0.00599 -556.89917 1210.64579 593.78743 0.00729 0.00000 0.00000 0.00000 + C 1.77691 1.89303 -0.05992 0.02316 -0.07987 0.09124 301.91161 -298.91170 -987.47902 0.00667 0.00000 0.00000 0.00000 + C 2.87726 2.62528 0.98907 -0.10461 0.04916 -0.07003 1389.08450 -313.56247 1268.98800 -0.02457 0.00000 0.00000 0.00000 + C 1.77472 3.56577 1.78523 0.02469 -0.00237 -0.04385 181.74896 683.11299 -278.12282 0.00701 0.00000 0.00000 0.00000 + C 2.52528 4.47542 2.64413 0.05839 -0.02256 0.03895 2708.96668 -941.98335 137.97732 0.01078 0.00000 0.00000 0.00000 + C 3.63030 1.67719 1.83123 -0.02449 0.02791 0.00270 323.52730 -74.07451 -827.73543 -0.00767 0.00000 0.00000 0.00000 + C 4.49808 2.65771 2.65033 -0.03496 0.01346 -0.01355 -728.64352 0.11213 -867.61174 0.01616 0.00000 0.00000 0.00000 + C 3.57424 -0.03546 0.02876 -0.00174 0.05592 -0.07161 147.16451 -1013.56188 682.20291 -0.02239 0.00000 0.00000 0.00000 + C 4.47899 0.96000 0.79953 -0.03617 -0.09827 0.10210 1326.67208 -203.05180 1089.82648 0.01338 0.00000 0.00000 0.00000 +16 +time= 43.000 (fs) Energy= -92.21604 (Hartree) Temperature= 1607.883 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03314 3.62447 3.46668 0.00560 -0.05712 0.08361 -1981.03648 967.60472 -593.78558 0.03124 0.00000 0.00000 0.00000 + C 0.78885 4.37351 4.39810 0.06773 0.08028 -0.02340 -1334.33688 -1557.56607 1675.21434 0.00340 0.00000 0.00000 0.00000 + C -0.07345 1.67877 1.78825 0.06035 0.04069 0.02139 -1409.91219 701.06993 -754.89527 0.00122 0.00000 0.00000 0.00000 + C 0.89089 2.77102 2.68597 -0.01730 -0.06344 -0.02602 -1409.48503 1697.10495 154.13564 -0.00659 0.00000 0.00000 0.00000 + C 1.81889 -0.06620 1.69489 -0.08399 0.05333 0.05072 -124.65786 -324.45637 -2727.96581 -0.00077 0.00000 0.00000 0.00000 + C 2.50587 0.87247 2.71333 0.06856 0.02197 -0.03774 1012.94862 -326.79961 391.86565 -0.02641 0.00000 0.00000 0.00000 + C 1.75936 1.86623 3.67592 0.02538 0.03532 -0.09473 542.93851 226.49248 854.37742 -0.00541 0.00000 0.00000 0.00000 + C 2.75329 2.68522 4.50480 -0.01954 -0.05796 -0.01196 -663.10824 1058.65631 630.78514 0.00958 0.00000 0.00000 0.00000 + C 1.78096 1.88664 -0.06619 0.02322 -0.07666 0.09264 404.83714 -638.60382 -627.06094 0.00024 0.00000 0.00000 0.00000 + C 2.88707 2.62414 0.99909 -0.12017 0.05171 -0.08676 980.74181 -114.55743 1002.38567 -0.02481 0.00000 0.00000 0.00000 + C 1.77760 3.57264 1.78056 0.02937 -0.00545 -0.02666 288.54485 687.46518 -467.34672 0.00582 0.00000 0.00000 0.00000 + C 2.55537 4.46486 2.64716 0.03327 -0.01759 0.03889 3008.78497 -1055.57575 303.22400 0.01535 0.00000 0.00000 0.00000 + C 3.63258 1.67760 1.82289 -0.02017 0.02252 0.01722 227.83995 41.08754 -833.88129 -0.00323 0.00000 0.00000 0.00000 + C 4.48918 2.65828 2.64091 -0.02115 0.00080 -0.01127 -889.84989 56.47924 -942.45649 0.01364 0.00000 0.00000 0.00000 + C 3.57567 -0.04347 0.03273 0.00667 0.06411 -0.07256 142.83558 -800.78920 396.85298 -0.02511 0.00000 0.00000 0.00000 + C 4.49102 0.95382 0.81491 -0.03720 -0.09274 0.08807 1202.91511 -617.61211 1538.55127 0.01185 0.00000 0.00000 0.00000 +16 +time= 44.000 (fs) Energy= -92.20840 (Hartree) Temperature= 1553.367 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05308 3.63194 3.46412 0.02632 -0.06471 0.09656 -1993.15203 746.62575 -255.98011 0.03412 0.00000 0.00000 0.00000 + C 0.77809 4.36100 4.41417 0.06477 0.09241 -0.04625 -1075.76584 -1250.39010 1607.06251 0.00536 0.00000 0.00000 0.00000 + C -0.08528 1.68761 1.78145 0.07280 0.03615 0.03437 -1183.44850 883.36301 -679.49948 0.00449 0.00000 0.00000 0.00000 + C 0.87582 2.78564 2.68645 -0.00833 -0.06995 -0.03132 -1506.94321 1462.78768 47.98158 -0.00990 0.00000 0.00000 0.00000 + C 1.81411 -0.06728 1.66923 -0.09087 0.06074 0.08123 -477.41063 -107.71668 -2565.38365 -0.00065 0.00000 0.00000 0.00000 + C 2.51904 0.87007 2.71574 0.04865 0.03116 -0.05046 1316.84313 -240.90231 241.05279 -0.02771 0.00000 0.00000 0.00000 + C 1.76594 1.87001 3.68066 0.01584 0.02989 -0.09225 658.30876 377.92783 474.07649 -0.00507 0.00000 0.00000 0.00000 + C 2.74572 2.69358 4.51072 -0.01527 -0.06878 -0.03231 -756.60631 835.79800 591.75769 0.01161 0.00000 0.00000 0.00000 + C 1.78605 1.87694 -0.06871 0.02104 -0.07005 0.09006 508.73902 -969.68356 -252.19473 -0.00641 0.00000 0.00000 0.00000 + C 2.89204 2.62513 1.00567 -0.13228 0.05107 -0.10011 496.78601 99.14994 657.98129 -0.02393 0.00000 0.00000 0.00000 + C 1.78176 3.57941 1.77468 0.03285 -0.01067 -0.00659 416.05077 677.03053 -587.27912 0.00521 0.00000 0.00000 0.00000 + C 2.58738 4.45338 2.65187 0.00787 -0.01079 0.03676 3201.03299 -1147.69352 470.49434 0.01917 0.00000 0.00000 0.00000 + C 3.63405 1.67896 1.81512 -0.01679 0.01703 0.03034 147.60563 135.82092 -777.27656 0.00128 0.00000 0.00000 0.00000 + C 4.47924 2.65889 2.63084 -0.00578 -0.01135 -0.00664 -994.07846 60.86652 -1006.64000 0.01129 0.00000 0.00000 0.00000 + C 3.57740 -0.04895 0.03374 0.01416 0.06748 -0.06871 173.02699 -547.58699 100.88786 -0.02751 0.00000 0.00000 0.00000 + C 4.50171 0.94367 0.83424 -0.03465 -0.07925 0.06693 1069.01168 -1015.39702 1932.95910 0.00867 0.00000 0.00000 0.00000 +16 +time= 45.000 (fs) Energy= -92.20336 (Hartree) Temperature= 1514.142 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07222 3.63682 3.46554 0.04570 -0.07141 0.10526 -1913.93529 488.31266 141.98394 0.03529 0.00000 0.00000 0.00000 + C 0.76987 4.35216 4.42855 0.06027 0.10276 -0.06642 -822.38483 -884.54688 1438.41593 0.00665 0.00000 0.00000 0.00000 + C -0.09427 1.69808 1.77598 0.08297 0.03018 0.04639 -898.26565 1047.31610 -547.06679 0.00660 0.00000 0.00000 0.00000 + C 0.86017 2.79758 2.68563 0.00109 -0.07393 -0.03536 -1564.68771 1193.52355 -82.17911 -0.01307 0.00000 0.00000 0.00000 + C 1.80548 -0.06585 1.64657 -0.09199 0.06359 0.10735 -863.31475 143.60160 -2266.42296 0.00036 0.00000 0.00000 0.00000 + C 2.53444 0.86892 2.71608 0.02780 0.04153 -0.06072 1539.46570 -114.85731 34.06706 -0.02792 0.00000 0.00000 0.00000 + C 1.77328 1.87509 3.68162 0.00412 0.01912 -0.08585 734.23673 508.10127 96.56859 -0.00408 0.00000 0.00000 0.00000 + C 2.73740 2.69920 4.51538 -0.01098 -0.07309 -0.05248 -831.80907 561.86858 465.74381 0.01336 0.00000 0.00000 0.00000 + C 1.79209 1.86418 -0.06752 0.01693 -0.06143 0.08459 604.05922 -1276.35825 118.75498 -0.01275 0.00000 0.00000 0.00000 + C 2.89157 2.62826 1.00817 -0.14030 0.04648 -0.10922 -46.80851 313.31409 250.52178 -0.02215 0.00000 0.00000 0.00000 + C 1.78736 3.58584 1.76844 0.03541 -0.01838 0.01502 559.14146 642.76990 -624.10900 0.00561 0.00000 0.00000 0.00000 + C 2.62020 4.44128 2.65817 -0.01643 -0.00167 0.03243 3282.43609 -1210.18775 630.38389 0.02221 0.00000 0.00000 0.00000 + C 3.63485 1.68104 1.80849 -0.01503 0.01232 0.04043 79.83057 208.72083 -663.14579 0.00531 0.00000 0.00000 0.00000 + C 4.46890 2.65903 2.62034 0.01002 -0.02143 -0.00008 -1033.37834 14.40797 -1050.04825 0.00949 0.00000 0.00000 0.00000 + C 3.57975 -0.05169 0.03190 0.02064 0.06538 -0.06028 234.57147 -274.87897 -184.23374 -0.02943 0.00000 0.00000 0.00000 + C 4.51112 0.93006 0.85665 -0.03025 -0.05897 0.04007 940.84290 -1361.10739 2240.76567 0.00452 0.00000 0.00000 0.00000 +16 +time= 46.000 (fs) Energy= -92.20235 (Hartree) Temperature= 1510.599 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08970 3.63879 3.47136 0.06141 -0.07616 0.10816 -1748.27428 197.14454 581.48175 0.03432 0.00000 0.00000 0.00000 + C 0.76405 4.34747 4.44035 0.05519 0.11124 -0.08220 -582.12366 -468.56685 1180.16674 0.00707 0.00000 0.00000 0.00000 + C -0.09991 1.70994 1.77237 0.09005 0.02315 0.05622 -564.50008 1186.02431 -361.31377 0.00757 0.00000 0.00000 0.00000 + C 0.84437 2.80659 2.68332 0.01060 -0.07555 -0.03697 -1580.18471 900.91532 -230.65657 -0.01600 0.00000 0.00000 0.00000 + C 1.79291 -0.06175 1.62808 -0.08604 0.06067 0.12751 -1257.11879 409.76396 -1849.04202 0.00171 0.00000 0.00000 0.00000 + C 2.55119 0.86948 2.71390 0.00771 0.05149 -0.06731 1674.82695 56.21699 -218.43955 -0.02657 0.00000 0.00000 0.00000 + C 1.78089 1.88103 3.67902 -0.00822 0.00493 -0.07725 760.78926 593.90673 -259.71714 -0.00331 0.00000 0.00000 0.00000 + C 2.72852 2.70184 4.51791 -0.00803 -0.07006 -0.06969 -888.13375 264.65461 253.05389 0.01463 0.00000 0.00000 0.00000 + C 1.79891 1.84869 -0.06280 0.01143 -0.05182 0.07701 682.25128 -1548.55886 471.96995 -0.01788 0.00000 0.00000 0.00000 + C 2.88526 2.63336 1.00616 -0.14380 0.03756 -0.11331 -631.17659 510.44966 -201.02828 -0.01938 0.00000 0.00000 0.00000 + C 1.79449 3.59158 1.76274 0.03737 -0.02834 0.03657 713.66138 574.23130 -569.88718 0.00702 0.00000 0.00000 0.00000 + C 2.65276 4.42895 2.66590 -0.03834 0.00963 0.02642 3256.09322 -1232.89939 773.09144 0.02353 0.00000 0.00000 0.00000 + C 3.63503 1.68367 1.80345 -0.01526 0.00896 0.04614 18.33051 262.37483 -503.71441 0.00811 0.00000 0.00000 0.00000 + C 4.45885 2.65828 2.60970 0.02518 -0.02815 0.00790 -1004.90443 -74.87056 -1064.12913 0.00836 0.00000 0.00000 0.00000 + C 3.58298 -0.05176 0.02752 0.02620 0.05781 -0.04787 323.44893 -6.62655 -437.69474 -0.03015 0.00000 0.00000 0.00000 + C 4.51939 0.91381 0.88101 -0.02579 -0.03408 0.00974 827.01476 -1624.16003 2435.85900 0.00098 0.00000 0.00000 0.00000 +16 +time= 47.000 (fs) Energy= -92.20655 (Hartree) Temperature= 1561.853 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10481 3.63762 3.48173 0.07132 -0.07709 0.10352 -1511.10141 -117.67649 1036.74292 0.03137 0.00000 0.00000 0.00000 + C 0.76046 4.34736 4.44886 0.05023 0.11706 -0.09227 -358.70453 -11.45531 850.50824 0.00682 0.00000 0.00000 0.00000 + C -0.10187 1.72288 1.77105 0.09340 0.01591 0.06253 -196.02192 1294.23446 -131.68295 0.00735 0.00000 0.00000 0.00000 + C 0.82885 2.81255 2.67945 0.02022 -0.07518 -0.03526 -1552.44294 595.94771 -386.97666 -0.01849 0.00000 0.00000 0.00000 + C 1.77663 -0.05509 1.61469 -0.07241 0.05197 0.14044 -1627.64538 665.85213 -1338.59240 0.00268 0.00000 0.00000 0.00000 + C 2.56843 0.87218 2.70889 -0.01011 0.05893 -0.06888 1724.33743 270.47633 -500.72392 -0.02378 0.00000 0.00000 0.00000 + C 1.78824 1.88724 3.67319 -0.01972 -0.01080 -0.06828 734.60040 620.22082 -583.75569 -0.00338 0.00000 0.00000 0.00000 + C 2.71921 2.70160 4.51757 -0.00724 -0.05992 -0.08158 -930.64271 -24.10792 -34.21988 0.01542 0.00000 0.00000 0.00000 + C 1.80628 1.83089 -0.05484 0.00502 -0.04184 0.06763 736.92702 -1780.32860 796.65711 -0.02151 0.00000 0.00000 0.00000 + C 2.87291 2.64008 0.99942 -0.14254 0.02465 -0.11149 -1235.26380 671.51492 -674.30548 -0.01575 0.00000 0.00000 0.00000 + C 1.80326 3.59620 1.75850 0.03861 -0.03961 0.05598 876.44697 462.09218 -424.10253 0.00878 0.00000 0.00000 0.00000 + C 2.68407 4.41689 2.67481 -0.05662 0.02232 0.01922 3130.63882 -1206.02429 890.64810 0.02302 0.00000 0.00000 0.00000 + C 3.63459 1.68669 1.80027 -0.01730 0.00718 0.04669 -44.82179 301.99743 -317.44975 0.00938 0.00000 0.00000 0.00000 + C 4.44975 2.65635 2.59927 0.03875 -0.03081 0.01690 -910.59514 -192.96035 -1042.62308 0.00778 0.00000 0.00000 0.00000 + C 3.58734 -0.04943 0.02111 0.03110 0.04512 -0.03226 435.80013 233.22000 -641.46544 -0.02902 0.00000 0.00000 0.00000 + C 4.52667 0.89598 0.90602 -0.02278 -0.00676 -0.02176 728.48882 -1783.00300 2501.34142 -0.00066 0.00000 0.00000 0.00000 +16 +time= 48.000 (fs) Energy= -92.21625 (Hartree) Temperature= 1678.736 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11708 3.63323 3.49647 0.07440 -0.07236 0.08976 -1226.74298 -438.85837 1474.11525 0.02720 0.00000 0.00000 0.00000 + C 0.75893 4.35210 4.45360 0.04553 0.11878 -0.09546 -152.96557 474.02063 473.81053 0.00630 0.00000 0.00000 0.00000 + C -0.09997 1.73658 1.77232 0.09231 0.00912 0.06402 190.12802 1369.96657 126.54847 0.00598 0.00000 0.00000 0.00000 + C 0.81404 2.81543 2.67409 0.02985 -0.07300 -0.02957 -1480.49251 288.19915 -536.61128 -0.02068 0.00000 0.00000 0.00000 + C 1.75723 -0.04623 1.60703 -0.05198 0.03870 0.14548 -1940.73836 886.38616 -766.32102 0.00223 0.00000 0.00000 0.00000 + C 2.58539 0.87735 2.70098 -0.02487 0.06168 -0.06421 1695.70158 516.85668 -790.75934 -0.01994 0.00000 0.00000 0.00000 + C 1.79482 1.89304 3.66447 -0.02956 -0.02647 -0.06022 658.45504 579.90564 -871.92906 -0.00392 0.00000 0.00000 0.00000 + C 2.70954 2.69887 4.51383 -0.00825 -0.04388 -0.08660 -967.85563 -273.26889 -373.37046 0.01614 0.00000 0.00000 0.00000 + C 1.81391 1.81121 -0.04400 -0.00197 -0.03159 0.05635 763.47477 -1968.00838 1083.19924 -0.02368 0.00000 0.00000 0.00000 + C 2.85454 2.64787 0.98800 -0.13600 0.00876 -0.10279 -1836.39551 778.70600 -1142.55930 -0.01198 0.00000 0.00000 0.00000 + C 1.81369 3.59921 1.75655 0.03827 -0.05067 0.07115 1043.49491 300.98209 -195.33340 0.01071 0.00000 0.00000 0.00000 + C 2.71326 4.40566 2.68458 -0.07094 0.03557 0.01092 2919.82378 -1122.98744 976.99484 0.02099 0.00000 0.00000 0.00000 + C 3.63342 1.69003 1.79901 -0.02048 0.00673 0.04171 -116.93637 333.81313 -126.40017 0.00962 0.00000 0.00000 0.00000 + C 4.44218 2.65313 2.58947 0.04981 -0.02935 0.02666 -756.79429 -322.60955 -980.81226 0.00767 0.00000 0.00000 0.00000 + C 3.59302 -0.04521 0.01330 0.03535 0.02826 -0.01458 568.26893 422.00416 -780.61977 -0.02607 0.00000 0.00000 0.00000 + C 4.53307 0.87773 0.93032 -0.02149 0.02030 -0.05168 639.57420 -1825.10757 2430.04772 -0.00058 0.00000 0.00000 0.00000 +16 +time= 49.000 (fs) Energy= -92.23029 (Hartree) Temperature= 1854.054 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12632 3.62582 3.51499 0.07122 -0.06066 0.06597 -923.98264 -740.84998 1852.47190 0.02294 0.00000 0.00000 0.00000 + C 0.75928 4.36178 4.45440 0.04114 0.11488 -0.09102 35.00574 968.23933 80.12760 0.00540 0.00000 0.00000 0.00000 + C -0.09423 1.75072 1.77624 0.08639 0.00338 0.05988 573.51526 1413.79858 392.16553 0.00426 0.00000 0.00000 0.00000 + C 0.80041 2.81530 2.66747 0.03956 -0.06916 -0.01966 -1363.48483 -13.13073 -661.79359 -0.02248 0.00000 0.00000 0.00000 + C 1.73558 -0.03572 1.60536 -0.02714 0.02325 0.14229 -2164.89924 1050.60415 -167.17405 0.00045 0.00000 0.00000 0.00000 + C 2.60139 0.88510 2.69037 -0.03652 0.05841 -0.05283 1600.32431 774.62644 -1060.62906 -0.01583 0.00000 0.00000 0.00000 + C 1.80021 1.89776 3.65321 -0.03746 -0.04083 -0.05369 538.92990 472.67402 -1125.66504 -0.00460 0.00000 0.00000 0.00000 + C 2.69947 2.69430 4.50649 -0.00969 -0.02424 -0.08404 -1006.39804 -456.46856 -734.15771 0.01670 0.00000 0.00000 0.00000 + C 1.82150 1.79013 -0.03079 -0.00941 -0.02066 0.04269 758.77466 -2107.93003 1321.36638 -0.02409 0.00000 0.00000 0.00000 + C 2.83046 2.65605 0.97226 -0.12344 -0.00877 -0.08619 -2408.25449 818.35236 -1573.91622 -0.00864 0.00000 0.00000 0.00000 + C 1.82576 3.60014 1.75753 0.03471 -0.05943 0.07999 1206.80851 92.23277 98.38704 0.01214 0.00000 0.00000 0.00000 + C 2.73965 4.39585 2.69484 -0.08046 0.04791 0.00219 2639.02460 -980.82242 1026.41225 0.01721 0.00000 0.00000 0.00000 + C 3.63139 1.69366 1.79947 -0.02390 0.00714 0.03147 -202.31418 363.04144 45.61475 0.00966 0.00000 0.00000 0.00000 + C 4.43664 2.64867 2.58072 0.05759 -0.02433 0.03671 -553.80591 -445.85422 -875.01407 0.00754 0.00000 0.00000 0.00000 + C 3.60020 -0.03980 0.00485 0.03873 0.00863 0.00370 717.34618 540.85383 -844.81709 -0.02127 0.00000 0.00000 0.00000 + C 4.53860 0.86024 0.95259 -0.02120 0.04462 -0.07689 553.41017 -1749.36698 2226.62137 0.00059 0.00000 0.00000 0.00000 +16 +time= 50.000 (fs) Energy= -92.24589 (Hartree) Temperature= 2056.981 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13262 3.61590 3.53625 0.06366 -0.04206 0.03300 -629.96914 -992.14903 2126.10669 0.01919 0.00000 0.00000 0.00000 + C 0.76133 4.37622 4.45143 0.03714 0.10429 -0.07874 205.14480 1443.79570 -296.38179 0.00432 0.00000 0.00000 0.00000 + C -0.08492 1.76501 1.78264 0.07526 -0.00122 0.04967 931.07416 1428.48101 639.85342 0.00285 0.00000 0.00000 0.00000 + C 0.78840 2.81231 2.66003 0.04955 -0.06373 -0.00583 -1200.60693 -299.19296 -743.59557 -0.02393 0.00000 0.00000 0.00000 + C 1.71280 -0.02425 1.60957 -0.00093 0.00833 0.13110 -2278.30036 1147.27797 421.03098 -0.00236 0.00000 0.00000 0.00000 + C 2.61589 0.89526 2.67758 -0.04586 0.04881 -0.03559 1450.08659 1016.54361 -1279.80427 -0.01219 0.00000 0.00000 0.00000 + C 1.80405 1.90080 3.63973 -0.04351 -0.05295 -0.04854 384.24549 304.04015 -1348.41827 -0.00456 0.00000 0.00000 0.00000 + C 2.68900 2.68873 4.49567 -0.00996 -0.00358 -0.07417 -1047.02258 -556.99471 -1082.22285 0.01696 0.00000 0.00000 0.00000 + C 1.82870 1.76819 -0.01581 -0.01733 -0.00878 0.02625 720.21842 -2194.49789 1498.44324 -0.02310 0.00000 0.00000 0.00000 + C 2.80126 2.66387 0.95294 -0.10442 -0.02670 -0.06144 -2920.00895 782.46700 -1931.33077 -0.00575 0.00000 0.00000 0.00000 + C 1.83927 3.59860 1.76183 0.02636 -0.06378 0.08141 1350.94843 -153.53118 429.08652 0.01264 0.00000 0.00000 0.00000 + C 2.76273 4.38802 2.70520 -0.08467 0.05788 -0.00627 2307.58023 -783.24235 1035.83452 0.01214 0.00000 0.00000 0.00000 + C 3.62838 1.69758 1.80122 -0.02640 0.00770 0.01698 -301.28952 392.71106 175.63752 0.01004 0.00000 0.00000 0.00000 + C 4.43348 2.64320 2.57348 0.06146 -0.01666 0.04647 -315.94479 -546.72668 -723.79830 0.00732 0.00000 0.00000 0.00000 + C 3.60897 -0.03403 -0.00345 0.04049 -0.01173 0.02119 877.86314 576.80310 -830.09104 -0.01503 0.00000 0.00000 0.00000 + C 4.54326 0.84458 0.97168 -0.02038 0.06396 -0.09522 465.98101 -1565.78481 1909.64996 0.00145 0.00000 0.00000 0.00000 +16 +time= 51.000 (fs) Energy= -92.25923 (Hartree) Temperature= 2235.150 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13626 3.60428 3.55878 0.05410 -0.01834 -0.00586 -364.68912 -1161.25481 2252.85462 0.01582 0.00000 0.00000 0.00000 + C 0.76491 4.39490 4.44523 0.03349 0.08688 -0.05929 357.34417 1867.77384 -619.99909 0.00311 0.00000 0.00000 0.00000 + C -0.07255 1.77918 1.79106 0.05913 -0.00498 0.03392 1237.36731 1417.23633 841.90552 0.00183 0.00000 0.00000 0.00000 + C 0.77849 2.80670 2.65239 0.05993 -0.05660 0.01111 -991.05169 -560.74525 -764.48328 -0.02445 0.00000 0.00000 0.00000 + C 1.69007 -0.01248 1.61917 0.02380 -0.00350 0.11291 -2272.28160 1176.68976 959.97889 -0.00549 0.00000 0.00000 0.00000 + C 2.62843 0.90740 2.66337 -0.05376 0.03413 -0.01474 1254.42551 1213.49533 -1421.10820 -0.00908 0.00000 0.00000 0.00000 + C 1.80608 1.90165 3.62430 -0.04781 -0.06214 -0.04429 202.94306 84.30705 -1542.85185 -0.00346 0.00000 0.00000 0.00000 + C 2.67817 2.68304 4.48183 -0.00789 0.01581 -0.05815 -1083.64710 -569.25877 -1383.52453 0.01702 0.00000 0.00000 0.00000 + C 1.83516 1.74598 0.00020 -0.02555 0.00370 0.00708 645.45892 -2221.06019 1600.12283 -0.02163 0.00000 0.00000 0.00000 + C 2.76788 2.67056 0.93118 -0.07971 -0.04371 -0.02998 -3338.10744 668.96226 -2176.43629 -0.00296 0.00000 0.00000 0.00000 + C 1.85381 3.59444 1.76946 0.01238 -0.06242 0.07532 1453.67141 -415.94100 762.99921 0.01228 0.00000 0.00000 0.00000 + C 2.78221 4.38261 2.71525 -0.08347 0.06413 -0.01333 1948.04143 -540.97819 1005.37285 0.00658 0.00000 0.00000 0.00000 + C 3.62429 1.70181 1.80367 -0.02716 0.00815 -0.00035 -409.00856 422.80998 244.86387 0.01055 0.00000 0.00000 0.00000 + C 4.43287 2.63707 2.56819 0.06138 -0.00771 0.05519 -61.13751 -612.99288 -528.97300 0.00742 0.00000 0.00000 0.00000 + C 3.61938 -0.02877 -0.01084 0.03985 -0.03075 0.03634 1040.93382 525.95948 -739.09757 -0.00838 0.00000 0.00000 0.00000 + C 4.54706 0.83163 0.98677 -0.01783 0.07694 -0.10561 379.73741 -1295.00294 1508.37604 0.00084 0.00000 0.00000 0.00000 +16 +time= 52.000 (fs) Energy= -92.26687 (Hartree) Temperature= 2331.679 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13765 3.59204 3.58084 0.04456 0.00733 -0.04552 -138.69225 -1224.95133 2206.06647 0.01259 0.00000 0.00000 0.00000 + C 0.76982 4.41696 4.43666 0.02978 0.06351 -0.03420 491.30923 2206.54273 -857.76455 0.00185 0.00000 0.00000 0.00000 + C -0.05787 1.79300 1.80079 0.03869 -0.00830 0.01386 1467.98146 1382.64934 972.91110 0.00185 0.00000 0.00000 0.00000 + C 0.77114 2.79882 2.64528 0.07065 -0.04769 0.02990 -734.80666 -787.85597 -711.16269 -0.02320 0.00000 0.00000 0.00000 + C 1.66855 -0.00097 1.63332 0.04532 -0.01075 0.08910 -2151.80821 1150.60307 1414.78342 -0.00770 0.00000 0.00000 0.00000 + C 2.63864 0.92082 2.64869 -0.06069 0.01597 0.00691 1020.43535 1341.82615 -1467.55950 -0.00661 0.00000 0.00000 0.00000 + C 1.80612 1.89992 3.60720 -0.05058 -0.06788 -0.03998 4.01021 -172.06837 -1709.62313 -0.00150 0.00000 0.00000 0.00000 + C 2.66711 2.67806 4.46575 -0.00337 0.03206 -0.03815 -1105.46594 -498.42201 -1608.91531 0.01644 0.00000 0.00000 0.00000 + C 1.84050 1.72414 0.01633 -0.03313 0.01608 -0.01408 533.63981 -2183.46396 1613.11780 -0.02100 0.00000 0.00000 0.00000 + C 2.73155 2.67539 0.90840 -0.05114 -0.05772 0.00437 -3632.74177 482.56133 -2277.98647 0.00077 0.00000 0.00000 0.00000 + C 1.86870 3.58776 1.78011 -0.00666 -0.05537 0.06284 1489.76939 -668.43435 1065.11289 0.01061 0.00000 0.00000 0.00000 + C 2.79806 4.37990 2.72466 -0.07727 0.06583 -0.01827 1584.90676 -271.62601 940.39055 0.00109 0.00000 0.00000 0.00000 + C 3.61912 1.70633 1.80608 -0.02559 0.00866 -0.01879 -516.85467 452.19888 240.88536 0.01108 0.00000 0.00000 0.00000 + C 4.43479 2.63069 2.56522 0.05753 0.00091 0.06220 191.76154 -638.46737 -296.68708 0.00752 0.00000 0.00000 0.00000 + C 3.63133 -0.02483 -0.01666 0.03595 -0.04626 0.04796 1194.19949 394.30708 -582.26540 -0.00231 0.00000 0.00000 0.00000 + C 4.55008 0.82198 0.99736 -0.01330 0.08343 -0.10817 302.35626 -965.39922 1058.69654 -0.00148 0.00000 0.00000 0.00000 +16 +time= 53.000 (fs) Energy= -92.26712 (Hartree) Temperature= 2309.088 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13719 3.58028 3.60068 0.03606 0.03139 -0.08081 46.11176 -1175.16312 1983.92556 0.00858 0.00000 0.00000 0.00000 + C 0.77587 4.44128 4.42681 0.02503 0.03566 -0.00569 605.37467 2431.61632 -984.22793 0.00097 0.00000 0.00000 0.00000 + C -0.04184 1.80627 1.81093 0.01511 -0.01168 -0.00853 1602.85684 1326.42807 1014.11556 0.00284 0.00000 0.00000 0.00000 + C 0.76681 2.78911 2.63951 0.08126 -0.03721 0.04885 -433.43957 -970.73438 -577.08082 -0.01997 0.00000 0.00000 0.00000 + C 1.64924 0.00991 1.65089 0.06304 -0.01322 0.06181 -1931.52984 1088.07976 1757.46606 -0.00856 0.00000 0.00000 0.00000 + C 2.64619 0.93468 2.63453 -0.06657 -0.00383 0.02696 754.92411 1385.82047 -1415.63028 -0.00481 0.00000 0.00000 0.00000 + C 1.80409 1.89545 3.58874 -0.05172 -0.06982 -0.03461 -203.68513 -447.67407 -1846.11776 0.00095 0.00000 0.00000 0.00000 + C 2.65609 2.67447 4.44835 0.00289 0.04416 -0.01697 -1101.72359 -358.86875 -1739.52865 0.01501 0.00000 0.00000 0.00000 + C 1.84438 1.70332 0.03162 -0.03907 0.02759 -0.03612 388.97636 -2082.39395 1529.44488 -0.02097 0.00000 0.00000 0.00000 + C 2.69371 2.67777 0.88616 -0.02026 -0.06644 0.03744 -3784.30928 238.13452 -2223.45739 0.00558 0.00000 0.00000 0.00000 + C 1.88309 3.57891 1.79316 -0.02850 -0.04384 0.04633 1438.33122 -884.72616 1305.72415 0.00803 0.00000 0.00000 0.00000 + C 2.81048 4.37992 2.73316 -0.06691 0.06267 -0.02072 1242.35306 2.77608 850.35801 -0.00395 0.00000 0.00000 0.00000 + C 3.61299 1.71114 1.80768 -0.02179 0.00956 -0.03637 -613.70528 480.51176 159.95915 0.01139 0.00000 0.00000 0.00000 + C 4.43903 2.62444 2.56485 0.05055 0.00773 0.06684 424.43390 -624.41957 -36.81495 0.00743 0.00000 0.00000 0.00000 + C 3.64455 -0.02285 -0.02042 0.02869 -0.05680 0.05546 1322.26551 198.27460 -376.18719 0.00230 0.00000 0.00000 0.00000 + C 4.55251 0.81590 1.00334 -0.00752 0.08412 -0.10421 242.76524 -607.66158 598.05159 -0.00482 0.00000 0.00000 0.00000 +16 +time= 54.000 (fs) Energy= -92.26063 (Hartree) Temperature= 2165.423 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13526 3.57007 3.61678 0.02825 0.05087 -0.10787 192.46349 -1020.99699 1609.99702 0.00384 0.00000 0.00000 0.00000 + C 0.78282 4.46652 4.41696 0.01852 0.00549 0.02340 694.34811 2524.02364 -985.79318 0.00051 0.00000 0.00000 0.00000 + C -0.02555 1.81876 1.82050 -0.00937 -0.01519 -0.03071 1629.33811 1249.51824 957.04148 0.00438 0.00000 0.00000 0.00000 + C 0.76589 2.77810 2.63586 0.09068 -0.02588 0.06601 -91.69615 -1101.57225 -364.56285 -0.01462 0.00000 0.00000 0.00000 + C 1.63293 0.02001 1.67061 0.07699 -0.01196 0.03365 -1631.37854 1010.08682 1971.69583 -0.00788 0.00000 0.00000 0.00000 + C 2.65085 0.94807 2.62179 -0.07054 -0.02371 0.04353 466.03448 1339.69427 -1274.17915 -0.00355 0.00000 0.00000 0.00000 + C 1.79998 1.88821 3.56927 -0.05097 -0.06774 -0.02729 -410.76991 -723.33451 -1947.01236 0.00385 0.00000 0.00000 0.00000 + C 2.64544 2.67276 4.43064 0.00979 0.05163 0.00298 -1065.76129 -170.41886 -1770.59868 0.01250 0.00000 0.00000 0.00000 + C 1.84659 1.68408 0.04510 -0.04256 0.03842 -0.05785 220.60956 -1923.82698 1348.22576 -0.02079 0.00000 0.00000 0.00000 + C 2.65587 2.67738 0.86595 0.01156 -0.06901 0.06592 -3784.10795 -38.80485 -2021.41790 0.01011 0.00000 0.00000 0.00000 + C 1.89599 3.56846 1.80783 -0.05022 -0.02982 0.02842 1290.13523 -1044.54907 1466.56559 0.00448 0.00000 0.00000 0.00000 + C 2.81990 4.38251 2.74063 -0.05342 0.05496 -0.02104 941.39405 258.95401 747.02397 -0.00841 0.00000 0.00000 0.00000 + C 3.60609 1.71623 1.80776 -0.01652 0.01101 -0.05141 -689.38837 509.03485 7.82045 0.01199 0.00000 0.00000 0.00000 + C 4.44525 2.61865 2.56723 0.04118 0.01182 0.06873 621.73486 -579.09805 237.39101 0.00662 0.00000 0.00000 0.00000 + C 3.65865 -0.02323 -0.02184 0.01836 -0.06162 0.05883 1410.44543 -38.35638 -141.05436 0.00535 0.00000 0.00000 0.00000 + C 4.55458 0.81340 1.00492 -0.00175 0.08029 -0.09556 206.59889 -250.35389 158.85738 -0.00837 0.00000 0.00000 0.00000 +16 +time= 55.000 (fs) Energy= -92.25016 (Hartree) Temperature= 1934.891 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13224 3.56222 3.62804 0.02070 0.06401 -0.12445 302.43980 -785.64402 1126.33689 -0.00108 0.00000 0.00000 0.00000 + C 0.79033 4.49130 4.40832 0.01007 -0.02423 0.05018 751.00975 2477.88516 -863.47050 0.00050 0.00000 0.00000 0.00000 + C -0.01008 1.83030 1.82856 -0.03218 -0.01828 -0.05022 1546.83105 1153.68820 805.84356 0.00621 0.00000 0.00000 0.00000 + C 0.76870 2.76633 2.63501 0.09741 -0.01469 0.07929 280.61690 -1177.04974 -85.37818 -0.00755 0.00000 0.00000 0.00000 + C 1.62020 0.02935 1.69116 0.08732 -0.00825 0.00715 -1273.01735 933.96698 2055.34876 -0.00606 0.00000 0.00000 0.00000 + C 2.65250 0.96014 2.61117 -0.07142 -0.04204 0.05513 165.68605 1206.68158 -1061.94408 -0.00240 0.00000 0.00000 0.00000 + C 1.79390 1.87842 3.54922 -0.04784 -0.06181 -0.01729 -607.46880 -979.82907 -2005.27208 0.00676 0.00000 0.00000 0.00000 + C 2.63547 2.67321 4.41354 0.01600 0.05449 0.01981 -996.83279 44.90213 -1710.22164 0.00862 0.00000 0.00000 0.00000 + C 1.84700 1.66693 0.05586 -0.04354 0.04853 -0.07782 41.02882 -1714.71703 1075.70617 -0.01949 0.00000 0.00000 0.00000 + C 2.61953 2.67419 0.84898 0.04315 -0.06523 0.08777 -3634.04292 -319.06799 -1697.54275 0.01237 0.00000 0.00000 0.00000 + C 1.90649 3.55709 1.82326 -0.06926 -0.01504 0.01124 1050.22519 -1137.62994 1542.65345 0.00028 0.00000 0.00000 0.00000 + C 2.82688 4.38727 2.74704 -0.03839 0.04357 -0.02015 697.91728 476.16887 640.97541 -0.01194 0.00000 0.00000 0.00000 + C 3.59871 1.72163 1.80574 -0.01090 0.01297 -0.06245 -737.99504 540.20178 -201.99741 0.01285 0.00000 0.00000 0.00000 + C 4.45298 2.61350 2.57234 0.03044 0.01278 0.06752 772.77749 -515.04172 511.29386 0.00511 0.00000 0.00000 0.00000 + C 3.67312 -0.02612 -0.02081 0.00598 -0.06066 0.05870 1446.96072 -288.52130 102.77721 0.00716 0.00000 0.00000 0.00000 + C 4.55652 0.81424 1.00257 0.00269 0.07312 -0.08403 193.86384 84.00611 -235.10868 -0.01133 0.00000 0.00000 0.00000 +16 +time= 56.000 (fs) Energy= -92.23950 (Hartree) Temperature= 1674.212 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12847 3.55721 3.63389 0.01346 0.07070 -0.13018 377.11553 -500.29016 584.41915 -0.00609 0.00000 0.00000 0.00000 + C 0.79801 4.51431 4.40200 -0.00004 -0.05110 0.07208 768.34407 2301.67666 -632.23736 0.00092 0.00000 0.00000 0.00000 + C 0.00359 1.84073 1.83432 -0.05112 -0.02024 -0.06474 1367.25012 1043.27687 576.06034 0.00783 0.00000 0.00000 0.00000 + C 0.77538 2.75433 2.63741 0.09951 -0.00482 0.08664 668.17913 -1199.66840 239.88080 0.00085 0.00000 0.00000 0.00000 + C 1.61142 0.03806 1.71136 0.09400 -0.00385 -0.01538 -877.75939 871.24415 2019.82766 -0.00412 0.00000 0.00000 0.00000 + C 2.65120 0.97012 2.60313 -0.06813 -0.05757 0.06082 -130.21664 997.89701 -804.33785 -0.00127 0.00000 0.00000 0.00000 + C 1.78607 1.86641 3.52909 -0.04183 -0.05238 -0.00440 -783.13302 -1200.40838 -2012.77338 0.00904 0.00000 0.00000 0.00000 + C 2.62646 2.67587 4.39778 0.02086 0.05317 0.03242 -900.49052 265.43010 -1575.99316 0.00399 0.00000 0.00000 0.00000 + C 1.84563 1.65230 0.06311 -0.04201 0.05790 -0.09404 -137.49734 -1463.16895 725.11812 -0.01659 0.00000 0.00000 0.00000 + C 2.58608 2.66845 0.83610 0.07209 -0.05623 0.10126 -3344.38271 -574.31899 -1287.15626 0.01222 0.00000 0.00000 0.00000 + C 1.91384 3.54546 1.83865 -0.08353 -0.00077 -0.00375 735.30911 -1162.94303 1539.87443 -0.00438 0.00000 0.00000 0.00000 + C 2.83207 4.39366 2.75243 -0.02364 0.02968 -0.01917 519.72671 638.71300 538.76335 -0.01423 0.00000 0.00000 0.00000 + C 3.59112 1.72739 1.80124 -0.00615 0.01484 -0.06841 -759.23355 576.21352 -449.88624 0.01384 0.00000 0.00000 0.00000 + C 4.46170 2.60904 2.58004 0.01923 0.01118 0.06296 872.34899 -446.65641 769.92642 0.00317 0.00000 0.00000 0.00000 + C 3.68738 -0.03138 -0.01742 -0.00726 -0.05473 0.05585 1425.78637 -526.14974 338.31841 0.00813 0.00000 0.00000 0.00000 + C 4.55850 0.81803 0.99688 0.00473 0.06367 -0.07131 198.65313 379.15274 -569.80444 -0.01331 0.00000 0.00000 0.00000 +16 +time= 57.000 (fs) Energy= -92.23217 (Hartree) Temperature= 1442.138 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12428 3.55526 3.63424 0.00679 0.07167 -0.12603 418.79173 -195.63867 35.16248 -0.01125 0.00000 0.00000 0.00000 + C 0.80543 4.53446 4.39882 -0.01095 -0.07369 0.08717 741.66648 2014.91804 -317.73578 0.00203 0.00000 0.00000 0.00000 + C 0.01472 1.84999 1.83725 -0.06469 -0.02055 -0.07285 1112.41853 925.23817 292.98789 0.00910 0.00000 0.00000 0.00000 + C 0.78587 2.74255 2.64324 0.09540 0.00312 0.08662 1049.47694 -1177.82140 583.51575 0.00980 0.00000 0.00000 0.00000 + C 1.60676 0.04632 1.73023 0.09732 -0.00044 -0.03277 -465.61253 825.74482 1887.61553 -0.00282 0.00000 0.00000 0.00000 + C 2.64718 0.97742 2.59783 -0.06032 -0.06944 0.06031 -402.61005 729.74922 -529.65708 0.00008 0.00000 0.00000 0.00000 + C 1.77681 1.85269 3.50948 -0.03284 -0.04027 0.01119 -926.19293 -1371.75870 -1961.51378 0.01028 0.00000 0.00000 0.00000 + C 2.61862 2.68059 4.38388 0.02411 0.04836 0.04084 -784.77694 472.47161 -1390.14852 -0.00066 0.00000 0.00000 0.00000 + C 1.84259 1.64053 0.06629 -0.03865 0.06605 -0.10476 -303.49864 -1177.36908 317.87650 -0.01244 0.00000 0.00000 0.00000 + C 2.55672 2.66062 0.82779 0.09700 -0.04370 0.10667 -2936.33210 -782.89274 -831.55615 0.01030 0.00000 0.00000 0.00000 + C 1.91755 3.53420 1.85337 -0.09155 0.01219 -0.01568 370.54229 -1125.87370 1471.44444 -0.00924 0.00000 0.00000 0.00000 + C 2.83613 4.40104 2.75685 -0.01094 0.01479 -0.01916 405.74155 737.47114 442.16558 -0.01547 0.00000 0.00000 0.00000 + C 3.58354 1.73356 1.79411 -0.00291 0.01604 -0.06881 -758.12838 616.81934 -712.55461 0.01482 0.00000 0.00000 0.00000 + C 4.47091 2.60518 2.59003 0.00850 0.00802 0.05519 920.39068 -385.70082 999.06028 0.00143 0.00000 0.00000 0.00000 + C 3.70085 -0.03868 -0.01189 -0.02012 -0.04489 0.05118 1347.12573 -730.28389 553.44286 0.00863 0.00000 0.00000 0.00000 + C 4.56061 0.82428 0.98847 0.00399 0.05246 -0.05842 210.99766 624.92667 -840.10539 -0.01459 0.00000 0.00000 0.00000 +16 +time= 58.000 (fs) Energy= -92.23014 (Hartree) Temperature= 1278.125 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11997 3.55628 3.62946 0.00089 0.06811 -0.11372 431.05058 102.49790 -477.86851 -0.01643 0.00000 0.00000 0.00000 + C 0.81213 4.55089 4.39930 -0.02132 -0.09111 0.09418 670.15273 1642.44020 47.52698 0.00392 0.00000 0.00000 0.00000 + C 0.02281 1.85807 1.83711 -0.07221 -0.01890 -0.07390 809.26823 808.17989 -13.56007 0.00995 0.00000 0.00000 0.00000 + C 0.79986 2.73133 2.65238 0.08396 0.00910 0.07858 1398.43023 -1122.16066 913.68344 0.01814 0.00000 0.00000 0.00000 + C 1.60623 0.05426 1.74709 0.09750 0.00071 -0.04464 -53.63941 793.95318 1685.60897 -0.00237 0.00000 0.00000 0.00000 + C 2.64085 0.98163 2.59518 -0.04846 -0.07726 0.05399 -632.82982 421.34595 -265.70145 0.00201 0.00000 0.00000 0.00000 + C 1.76655 1.83784 3.49103 -0.02116 -0.02672 0.02873 -1025.79722 -1485.16154 -1844.78180 0.01026 0.00000 0.00000 0.00000 + C 2.61203 2.68711 4.37214 0.02615 0.04075 0.04599 -658.34776 651.61510 -1173.89740 -0.00516 0.00000 0.00000 0.00000 + C 1.83810 1.63187 0.06510 -0.03437 0.07255 -0.10863 -449.37988 -866.28550 -119.14303 -0.00796 0.00000 0.00000 0.00000 + C 2.53237 2.65130 0.82410 0.11662 -0.02950 0.10517 -2435.59522 -931.65671 -368.43822 0.00763 0.00000 0.00000 0.00000 + C 1.91740 3.52385 1.86691 -0.09275 0.02350 -0.02451 -14.61471 -1035.29013 1353.99175 -0.01346 0.00000 0.00000 0.00000 + C 2.83960 4.40874 2.76033 -0.00161 0.00021 -0.02069 346.52610 770.68844 348.10696 -0.01593 0.00000 0.00000 0.00000 + C 3.57611 1.74016 1.78445 -0.00137 0.01614 -0.06388 -742.34424 659.50496 -966.08957 0.01550 0.00000 0.00000 0.00000 + C 4.48012 2.60179 2.60190 -0.00107 0.00459 0.04462 921.31385 -339.01421 1186.51147 0.00028 0.00000 0.00000 0.00000 + C 3.71301 -0.04754 -0.00448 -0.03160 -0.03234 0.04534 1216.32077 -885.83241 740.85204 0.00894 0.00000 0.00000 0.00000 + C 4.56281 0.83243 0.97801 0.00067 0.03991 -0.04595 219.48576 815.17553 -1046.80156 -0.01530 0.00000 0.00000 0.00000 +16 +time= 59.000 (fs) Energy= -92.23346 (Hartree) Temperature= 1193.302 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11579 3.56003 3.62025 -0.00408 0.06111 -0.09532 418.45119 374.98928 -921.32193 -0.02115 0.00000 0.00000 0.00000 + C 0.81771 4.56300 4.40357 -0.02951 -0.10283 0.09259 558.42678 1210.97829 427.62712 0.00623 0.00000 0.00000 0.00000 + C 0.02767 1.86508 1.83398 -0.07387 -0.01563 -0.06831 485.87053 701.11664 -313.00499 0.01034 0.00000 0.00000 0.00000 + C 0.81672 2.72090 2.66436 0.06523 0.01405 0.06303 1686.32143 -1042.87178 1197.81313 0.02468 0.00000 0.00000 0.00000 + C 1.60967 0.06193 1.76150 0.09462 -0.00112 -0.05121 343.93770 766.94448 1440.76433 -0.00248 0.00000 0.00000 0.00000 + C 2.63279 0.98255 2.59481 -0.03365 -0.08085 0.04312 -805.52671 92.10571 -36.82630 0.00413 0.00000 0.00000 0.00000 + C 1.75582 1.82247 3.47444 -0.00740 -0.01298 0.04713 -1072.90650 -1537.46911 -1658.82877 0.00975 0.00000 0.00000 0.00000 + C 2.60676 2.69503 4.36271 0.02748 0.03113 0.04897 -527.42645 792.41481 -943.23858 -0.00968 0.00000 0.00000 0.00000 + C 1.83238 1.62647 0.05954 -0.03007 0.07683 -0.10492 -571.82492 -539.22788 -555.50717 -0.00407 0.00000 0.00000 0.00000 + C 2.51366 2.64114 0.82482 0.13040 -0.01553 0.09805 -1870.65167 -1016.13488 71.90833 0.00519 0.00000 0.00000 0.00000 + C 1.91350 3.51484 1.87894 -0.08735 0.03300 -0.03060 -390.26218 -900.85224 1203.33799 -0.01628 0.00000 0.00000 0.00000 + C 2.84287 4.41617 2.76284 0.00369 -0.01289 -0.02365 326.97583 742.52620 250.88186 -0.01580 0.00000 0.00000 0.00000 + C 3.56892 1.74716 1.77256 -0.00124 0.01505 -0.05453 -719.88376 700.19490 -1188.98392 0.01564 0.00000 0.00000 0.00000 + C 4.48894 2.59871 2.61512 -0.00917 0.00205 0.03183 882.24119 -307.54184 1322.60237 -0.00014 0.00000 0.00000 0.00000 + C 3.72344 -0.05737 0.00449 -0.04099 -0.01819 0.03859 1042.29366 -983.56810 896.67230 0.00900 0.00000 0.00000 0.00000 + C 4.56495 0.84190 0.96607 -0.00457 0.02630 -0.03414 213.96387 946.39550 -1193.89576 -0.01536 0.00000 0.00000 0.00000 +16 +time= 60.000 (fs) Energy= -92.24057 (Hartree) Temperature= 1172.572 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11193 3.56612 3.60752 -0.00770 0.05157 -0.07255 385.87141 608.42203 -1272.43878 -0.02466 0.00000 0.00000 0.00000 + C 0.82189 4.57047 4.41144 -0.03445 -0.10845 0.08271 417.33840 747.44362 786.41280 0.00842 0.00000 0.00000 0.00000 + C 0.02934 1.87119 1.82820 -0.07061 -0.01166 -0.05733 167.72037 610.81890 -578.08504 0.01042 0.00000 0.00000 0.00000 + C 0.83558 2.71145 2.67843 0.04040 0.01898 0.04169 1885.85967 -945.52735 1407.02221 0.02849 0.00000 0.00000 0.00000 + C 1.61681 0.06926 1.77327 0.08875 -0.00598 -0.05337 714.47247 732.94345 1177.37956 -0.00269 0.00000 0.00000 0.00000 + C 2.62368 0.98016 2.59620 -0.01721 -0.08027 0.02938 -910.77852 -239.16290 139.28925 0.00595 0.00000 0.00000 0.00000 + C 1.74521 1.80716 3.46040 0.00764 -0.00037 0.06494 -1061.40459 -1530.64333 -1403.87129 0.00971 0.00000 0.00000 0.00000 + C 2.60280 2.70391 4.35562 0.02842 0.02042 0.05068 -395.53100 888.20094 -708.45802 -0.01426 0.00000 0.00000 0.00000 + C 1.82566 1.62441 0.04995 -0.02607 0.07819 -0.09353 -671.55460 -206.77101 -959.67906 -0.00126 0.00000 0.00000 0.00000 + C 2.50096 2.63074 0.82949 0.13798 -0.00285 0.08624 -1269.60324 -1039.78756 466.53149 0.00346 0.00000 0.00000 0.00000 + C 1.90621 3.50752 1.88927 -0.07610 0.04052 -0.03446 -729.27360 -732.14683 1032.67734 -0.01723 0.00000 0.00000 0.00000 + C 2.84616 4.42279 2.76429 0.00484 -0.02357 -0.02759 329.45498 661.73013 145.15810 -0.01533 0.00000 0.00000 0.00000 + C 3.56195 1.75450 1.75892 -0.00186 0.01279 -0.04210 -697.03555 734.31391 -1364.38417 0.01528 0.00000 0.00000 0.00000 + C 4.49705 2.59584 2.62913 -0.01570 0.00130 0.01763 811.14188 -287.24932 1400.50117 -0.00009 0.00000 0.00000 0.00000 + C 3.73180 -0.06757 0.01467 -0.04806 -0.00337 0.03086 836.01512 -1019.24733 1018.38374 0.00878 0.00000 0.00000 0.00000 + C 4.56682 0.85206 0.95320 -0.01099 0.01223 -0.02284 187.30679 1016.66267 -1286.43929 -0.01498 0.00000 0.00000 0.00000 +16 +time= 61.000 (fs) Energy= -92.24902 (Hartree) Temperature= 1184.682 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10853 3.57405 3.59236 -0.00971 0.04006 -0.04719 339.65856 793.65750 -1516.56748 -0.02679 0.00000 0.00000 0.00000 + C 0.82450 4.57326 4.42234 -0.03579 -0.10799 0.06567 261.48002 278.62339 1090.65399 0.01016 0.00000 0.00000 0.00000 + C 0.02810 1.87658 1.82032 -0.06361 -0.00813 -0.04280 -124.87346 539.67464 -787.82747 0.01010 0.00000 0.00000 0.00000 + C 0.85534 2.70313 2.69363 0.01175 0.02451 0.01716 1975.64268 -831.29504 1520.56969 0.02958 0.00000 0.00000 0.00000 + C 1.62727 0.07606 1.78242 0.07993 -0.01335 -0.05218 1046.25968 680.02108 914.67428 -0.00284 0.00000 0.00000 0.00000 + C 2.61424 0.97461 2.59873 -0.00052 -0.07538 0.01459 -944.52434 -554.97298 252.79199 0.00743 0.00000 0.00000 0.00000 + C 1.73532 1.79244 3.44955 0.02296 0.01012 0.08058 -988.50162 -1471.80765 -1085.55225 0.01048 0.00000 0.00000 0.00000 + C 2.60016 2.71328 4.35087 0.02901 0.00935 0.05175 -264.60968 936.17476 -475.27047 -0.01833 0.00000 0.00000 0.00000 + C 1.81816 1.62559 0.03694 -0.02209 0.07610 -0.07486 -750.61957 118.42181 -1301.11769 0.00058 0.00000 0.00000 0.00000 + C 2.49436 2.62064 0.83746 0.13884 0.00816 0.07061 -660.21995 -1010.32871 797.66088 0.00248 0.00000 0.00000 0.00000 + C 1.89612 3.50213 1.89779 -0.06022 0.04589 -0.03662 -1008.86462 -538.97567 852.29072 -0.01638 0.00000 0.00000 0.00000 + C 2.84952 4.42819 2.76457 0.00216 -0.03120 -0.03186 336.27975 540.28806 27.52878 -0.01488 0.00000 0.00000 0.00000 + C 3.55518 1.76208 1.74410 -0.00231 0.00943 -0.02779 -676.98296 757.41963 -1481.44862 0.01435 0.00000 0.00000 0.00000 + C 4.50421 2.59313 2.64329 -0.02097 0.00257 0.00271 715.79400 -270.57103 1416.79408 0.00027 0.00000 0.00000 0.00000 + C 3.73788 -0.07749 0.02570 -0.05263 0.01114 0.02208 608.52177 -992.69347 1103.34265 0.00804 0.00000 0.00000 0.00000 + C 4.56818 0.86233 0.93992 -0.01798 -0.00167 -0.01172 135.55975 1026.36368 -1328.52308 -0.01423 0.00000 0.00000 0.00000 +16 +time= 62.000 (fs) Energy= -92.25636 (Hartree) Temperature= 1194.752 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10566 3.58330 3.57589 -0.00979 0.02704 -0.02076 286.99877 924.25445 -1646.97437 -0.02775 0.00000 0.00000 0.00000 + C 0.82556 4.57156 4.43547 -0.03422 -0.10182 0.04338 106.28913 -169.99632 1312.94125 0.01115 0.00000 0.00000 0.00000 + C 0.02432 1.88143 1.81102 -0.05408 -0.00614 -0.02664 -377.28690 485.19235 -929.66603 0.00927 0.00000 0.00000 0.00000 + C 0.87478 2.69615 2.70892 -0.01772 0.03077 -0.00771 1944.31384 -698.56177 1529.07034 0.02890 0.00000 0.00000 0.00000 + C 1.64056 0.08204 1.78908 0.06838 -0.02269 -0.04879 1328.42867 598.74473 666.53677 -0.00287 0.00000 0.00000 0.00000 + C 2.60516 0.96623 2.60175 0.01523 -0.06621 0.00046 -908.46920 -838.03110 301.74105 0.00875 0.00000 0.00000 0.00000 + C 1.72677 1.77873 3.44239 0.03764 0.01804 0.09249 -855.54079 -1371.68591 -715.57960 0.01164 0.00000 0.00000 0.00000 + C 2.59879 2.72264 4.34841 0.02927 -0.00145 0.05248 -136.14918 936.62133 -246.55264 -0.02121 0.00000 0.00000 0.00000 + C 1.81006 1.62981 0.02141 -0.01717 0.07016 -0.05026 -809.71053 422.08872 -1552.29158 0.00198 0.00000 0.00000 0.00000 + C 2.49365 2.61127 0.84798 0.13268 0.01797 0.05188 -70.91332 -936.66142 1051.74181 0.00224 0.00000 0.00000 0.00000 + C 1.88400 3.49881 1.90449 -0.04115 0.04904 -0.03766 -1212.08323 -331.30878 669.70185 -0.01462 0.00000 0.00000 0.00000 + C 2.85284 4.43211 2.76354 -0.00373 -0.03539 -0.03583 331.83014 392.30793 -102.67205 -0.01466 0.00000 0.00000 0.00000 + C 3.54859 1.76973 1.72876 -0.00151 0.00485 -0.01263 -658.87789 765.34698 -1534.67658 0.01281 0.00000 0.00000 0.00000 + C 4.51024 2.59064 2.65700 -0.02541 0.00591 -0.01226 602.40323 -249.20618 1370.91643 0.00086 0.00000 0.00000 0.00000 + C 3.74159 -0.08657 0.03719 -0.05471 0.02453 0.01246 371.18923 -907.65507 1148.52026 0.00663 0.00000 0.00000 0.00000 + C 4.56875 0.87211 0.92669 -0.02508 -0.01472 -0.00063 57.57802 978.55005 -1322.75692 -0.01312 0.00000 0.00000 0.00000 +16 +time= 63.000 (fs) Energy= -92.26080 (Hartree) Temperature= 1175.159 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10330 3.59326 3.55925 -0.00793 0.01280 0.00532 235.97027 995.97968 -1663.67157 -0.02781 0.00000 0.00000 0.00000 + C 0.82520 4.56580 4.44982 -0.03068 -0.09053 0.01834 -36.30053 -575.36788 1434.91892 0.01119 0.00000 0.00000 0.00000 + C 0.01852 1.88584 1.80103 -0.04302 -0.00626 -0.01054 -580.53076 440.51028 -999.51604 0.00828 0.00000 0.00000 0.00000 + C 0.89271 2.69069 2.72328 -0.04524 0.03714 -0.03019 1793.35912 -545.34303 1435.31513 0.02715 0.00000 0.00000 0.00000 + C 1.65607 0.08687 1.79350 0.05451 -0.03307 -0.04419 1551.36281 482.39388 441.68515 -0.00277 0.00000 0.00000 0.00000 + C 2.59706 0.95551 2.60466 0.02906 -0.05302 -0.01161 -809.28292 -1071.88271 291.28185 0.00985 0.00000 0.00000 0.00000 + C 1.72009 1.76630 3.43927 0.05046 0.02354 0.09914 -667.76265 -1242.46844 -311.70919 0.01273 0.00000 0.00000 0.00000 + C 2.59868 2.73157 4.34817 0.02905 -0.01160 0.05275 -11.68032 892.45175 -23.93693 -0.02276 0.00000 0.00000 0.00000 + C 1.80160 1.63670 0.00449 -0.01041 0.06022 -0.02183 -845.78205 689.00348 -1692.35474 0.00342 0.00000 0.00000 0.00000 + C 2.49835 2.60302 0.86017 0.11967 0.02733 0.03092 469.68428 -825.55636 1218.83497 0.00250 0.00000 0.00000 0.00000 + C 1.87071 3.49762 1.90939 -0.02038 0.04976 -0.03797 -1328.82290 -119.12793 489.77356 -0.01249 0.00000 0.00000 0.00000 + C 2.85588 4.43444 2.76110 -0.01200 -0.03615 -0.03899 303.51195 232.97670 -243.58049 -0.01493 0.00000 0.00000 0.00000 + C 3.54221 1.77727 1.71353 0.00129 -0.00103 0.00273 -637.70123 753.71073 -1523.04038 0.01099 0.00000 0.00000 0.00000 + C 4.51499 2.58849 2.66965 -0.02947 0.01108 -0.02655 475.20387 -215.05129 1265.19178 0.00155 0.00000 0.00000 0.00000 + C 3.74294 -0.09428 0.04871 -0.05436 0.03605 0.00215 134.78231 -771.17347 1151.99263 0.00490 0.00000 0.00000 0.00000 + C 4.56829 0.88090 0.91398 -0.03185 -0.02626 0.01050 -46.01125 878.94460 -1271.18464 -0.01180 0.00000 0.00000 0.00000 +16 +time= 64.000 (fs) Energy= -92.26162 (Hartree) Temperature= 1112.664 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10136 3.60332 3.54352 -0.00424 -0.00226 0.02987 194.38093 1006.36692 -1572.89671 -0.02700 0.00000 0.00000 0.00000 + C 0.82361 4.55662 4.46432 -0.02631 -0.07526 -0.00707 -158.67415 -917.96257 1449.47850 0.01027 0.00000 0.00000 0.00000 + C 0.01122 1.88981 1.79102 -0.03120 -0.00852 0.00423 -730.21607 396.85054 -1000.60686 0.00783 0.00000 0.00000 0.00000 + C 0.90807 2.68697 2.73581 -0.06854 0.04251 -0.04843 1535.92974 -372.30372 1253.38536 0.02464 0.00000 0.00000 0.00000 + C 1.67315 0.09015 1.79594 0.03885 -0.04364 -0.03919 1707.83572 328.42336 244.42819 -0.00254 0.00000 0.00000 0.00000 + C 2.59049 0.94309 2.60698 0.04032 -0.03643 -0.02074 -657.63645 -1241.92903 232.14657 0.01060 0.00000 0.00000 0.00000 + C 1.71574 1.75535 3.44030 0.06044 0.02751 0.09967 -435.37205 -1095.47634 102.64495 0.01327 0.00000 0.00000 0.00000 + C 2.59975 2.73965 4.35007 0.02822 -0.02081 0.05252 106.75370 808.34811 190.64121 -0.02319 0.00000 0.00000 0.00000 + C 1.79308 1.64574 -0.01261 -0.00132 0.04669 0.00793 -852.42754 904.15237 -1710.30018 0.00502 0.00000 0.00000 0.00000 + C 2.50770 2.59621 0.87310 0.10055 0.03688 0.00851 934.96219 -680.56231 1293.29236 0.00306 0.00000 0.00000 0.00000 + C 1.85715 3.49850 1.91254 0.00039 0.04826 -0.03782 -1355.73204 87.28805 315.66353 -0.01032 0.00000 0.00000 0.00000 + C 2.85830 4.43521 2.75719 -0.02178 -0.03384 -0.04082 242.63460 76.92031 -391.30981 -0.01595 0.00000 0.00000 0.00000 + C 3.53615 1.78445 1.69904 0.00654 -0.00816 0.01794 -605.61966 718.16716 -1448.60542 0.00929 0.00000 0.00000 0.00000 + C 4.51835 2.58688 2.68071 -0.03331 0.01760 -0.03956 336.46193 -161.24049 1105.06394 0.00212 0.00000 0.00000 0.00000 + C 3.74204 -0.10021 0.05983 -0.05196 0.04531 -0.00857 -90.55754 -593.12013 1112.76938 0.00329 0.00000 0.00000 0.00000 + C 4.56656 0.88826 0.90222 -0.03783 -0.03581 0.02153 -172.72331 736.07777 -1175.79501 -0.01039 0.00000 0.00000 0.00000 +16 +time= 65.000 (fs) Energy= -92.25932 (Hartree) Temperature= 1010.061 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09966 3.61287 3.52966 0.00067 -0.01738 0.05149 169.35413 954.91861 -1385.88029 -0.02557 0.00000 0.00000 0.00000 + C 0.82103 4.54478 4.47792 -0.02174 -0.05734 -0.03039 -258.21393 -1184.01253 1359.94681 0.00883 0.00000 0.00000 0.00000 + C 0.00296 1.89326 1.78161 -0.01909 -0.01263 0.01691 -825.49855 345.67225 -941.45204 0.00814 0.00000 0.00000 0.00000 + C 0.92002 2.68513 2.74586 -0.08578 0.04569 -0.06129 1194.27045 -184.60994 1004.66562 0.02172 0.00000 0.00000 0.00000 + C 1.69108 0.09153 1.79670 0.02195 -0.05348 -0.03442 1793.60017 137.97119 75.53332 -0.00222 0.00000 0.00000 0.00000 + C 2.58582 0.92972 2.60836 0.04885 -0.01760 -0.02633 -466.50286 -1337.20709 138.44040 0.01114 0.00000 0.00000 0.00000 + C 1.71402 1.74597 3.44532 0.06658 0.03101 0.09402 -172.13262 -938.10405 501.77859 0.01282 0.00000 0.00000 0.00000 + C 2.60191 2.74655 4.35403 0.02681 -0.02902 0.05153 216.79660 690.14730 395.20139 -0.02267 0.00000 0.00000 0.00000 + C 1.78486 1.65629 -0.02868 0.00968 0.03050 0.03625 -821.66102 1055.15354 -1606.31487 0.00657 0.00000 0.00000 0.00000 + C 2.52073 2.59119 0.88584 0.07669 0.04692 -0.01411 1302.95627 -502.67956 1273.38058 0.00396 0.00000 0.00000 0.00000 + C 1.84418 3.50128 1.91404 0.01959 0.04474 -0.03734 -1296.87497 278.94266 149.32666 -0.00846 0.00000 0.00000 0.00000 + C 2.85975 4.43458 2.75179 -0.03203 -0.02894 -0.04102 144.55728 -63.28532 -540.07008 -0.01753 0.00000 0.00000 0.00000 + C 3.53062 1.79100 1.68589 0.01418 -0.01641 0.03264 -553.41160 654.93946 -1315.12481 0.00778 0.00000 0.00000 0.00000 + C 4.52023 2.58605 2.68969 -0.03691 0.02471 -0.05058 187.79260 -83.24036 898.49721 0.00228 0.00000 0.00000 0.00000 + C 3.73907 -0.10406 0.07015 -0.04797 0.05212 -0.01958 -296.75342 -384.79786 1031.32414 0.00201 0.00000 0.00000 0.00000 + C 4.56338 0.89386 0.89183 -0.04246 -0.04302 0.03215 -318.27853 560.19168 -1039.25263 -0.00878 0.00000 0.00000 0.00000 +16 +time= 66.000 (fs) Energy= -92.25543 (Hartree) Temperature= 884.885 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09801 3.62131 3.51847 0.00619 -0.03176 0.06896 165.18741 844.51142 -1119.25889 -0.02382 0.00000 0.00000 0.00000 + C 0.81768 4.53112 4.48971 -0.01707 -0.03821 -0.04991 -335.11625 -1366.35053 1179.83574 0.00726 0.00000 0.00000 0.00000 + C -0.00572 1.89607 1.77327 -0.00725 -0.01778 0.02714 -867.85827 280.04545 -833.46181 0.00898 0.00000 0.00000 0.00000 + C 0.92799 2.68521 2.75300 -0.09612 0.04579 -0.06840 797.15066 8.13382 714.41451 0.01872 0.00000 0.00000 0.00000 + C 1.70916 0.09069 1.79603 0.00450 -0.06166 -0.03012 1807.37832 -84.27459 -66.93533 -0.00180 0.00000 0.00000 0.00000 + C 2.58333 0.91620 2.60863 0.05468 0.00207 -0.02829 -248.92206 -1352.25504 26.07509 0.01149 0.00000 0.00000 0.00000 + C 1.71506 1.73824 3.45393 0.06838 0.03488 0.08281 104.84310 -773.14351 861.28224 0.01117 0.00000 0.00000 0.00000 + C 2.60508 2.75199 4.35990 0.02495 -0.03610 0.04955 316.46226 543.71742 587.20035 -0.02142 0.00000 0.00000 0.00000 + C 1.77738 1.66764 -0.04260 0.02140 0.01324 0.06069 -747.72510 1134.32927 -1392.10255 0.00787 0.00000 0.00000 0.00000 + C 2.53632 2.58827 0.89747 0.05029 0.05698 -0.03557 1558.91520 -291.61561 1162.80559 0.00531 0.00000 0.00000 0.00000 + C 1.83255 3.50577 1.91395 0.03579 0.03958 -0.03678 -1162.88236 448.36209 -8.05761 -0.00722 0.00000 0.00000 0.00000 + C 2.85984 4.43280 2.74496 -0.04187 -0.02213 -0.03936 9.09488 -177.74417 -683.42418 -0.01915 0.00000 0.00000 0.00000 + C 3.52589 1.79661 1.67461 0.02352 -0.02526 0.04642 -472.52057 561.03377 -1127.78033 0.00636 0.00000 0.00000 0.00000 + C 4.52054 2.58625 2.69625 -0.03978 0.03136 -0.05897 30.75807 20.31444 656.05502 0.00210 0.00000 0.00000 0.00000 + C 3.73429 -0.10564 0.07924 -0.04311 0.05642 -0.03041 -478.22241 -157.63876 908.78932 0.00100 0.00000 0.00000 0.00000 + C 4.55862 0.89749 0.88317 -0.04517 -0.04765 0.04190 -476.54289 362.57453 -865.43716 -0.00686 0.00000 0.00000 0.00000 +16 +time= 67.000 (fs) Energy= -92.25218 (Hartree) Temperature= 764.402 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09618 3.62812 3.51054 0.01140 -0.04449 0.08143 183.56868 681.01326 -793.59644 -0.02184 0.00000 0.00000 0.00000 + C 0.81378 4.51648 4.49900 -0.01203 -0.01925 -0.06453 -390.17279 -1464.40061 928.97849 0.00569 0.00000 0.00000 0.00000 + C -0.01433 1.89803 1.76638 0.00394 -0.02335 0.03490 -861.07726 196.52440 -688.96941 0.01021 0.00000 0.00000 0.00000 + C 0.93174 2.68714 2.75708 -0.09941 0.04255 -0.07012 375.12459 193.24521 407.96189 0.01575 0.00000 0.00000 0.00000 + C 1.72667 0.08738 1.79417 -0.01270 -0.06726 -0.02627 1750.89231 -330.39727 -186.04567 -0.00122 0.00000 0.00000 0.00000 + C 2.58316 0.90332 2.60773 0.05807 0.02080 -0.02685 -17.04948 -1287.82277 -89.46442 0.01153 0.00000 0.00000 0.00000 + C 1.71884 1.73224 3.46554 0.06567 0.03920 0.06751 377.53320 -599.84991 1160.96910 0.00849 0.00000 0.00000 0.00000 + C 2.60912 2.75574 4.36753 0.02289 -0.04200 0.04638 404.52355 375.09870 763.58404 -0.01970 0.00000 0.00000 0.00000 + C 1.77109 1.67905 -0.05348 0.03215 -0.00320 0.07915 -629.95118 1141.01029 -1088.61580 0.00878 0.00000 0.00000 0.00000 + C 2.55330 2.58778 0.90717 0.02376 0.06612 -0.05431 1698.13445 -48.78555 970.70630 0.00723 0.00000 0.00000 0.00000 + C 1.82286 3.51167 1.91239 0.04782 0.03339 -0.03622 -969.62055 590.11879 -156.55189 -0.00662 0.00000 0.00000 0.00000 + C 2.85823 4.43020 2.73681 -0.05046 -0.01417 -0.03573 -160.62209 -259.93711 -814.39506 -0.02042 0.00000 0.00000 0.00000 + C 3.52232 1.80096 1.66568 0.03320 -0.03377 0.05864 -357.56417 435.58410 -893.03278 0.00482 0.00000 0.00000 0.00000 + C 4.51922 2.58772 2.70015 -0.04128 0.03631 -0.06410 -131.42723 146.51405 390.22197 0.00170 0.00000 0.00000 0.00000 + C 3.72796 -0.10486 0.08672 -0.03804 0.05826 -0.04074 -632.78750 77.40673 748.09794 0.00027 0.00000 0.00000 0.00000 + C 4.55222 0.89904 0.87658 -0.04540 -0.04940 0.05012 -639.50452 154.67772 -659.84828 -0.00467 0.00000 0.00000 0.00000 +16 +time= 68.000 (fs) Energy= -92.25193 (Hartree) Temperature= 678.591 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09395 3.63286 3.50622 0.01558 -0.05472 0.08831 222.43895 473.39642 -431.52016 -0.01951 0.00000 0.00000 0.00000 + C 0.80955 4.50164 4.50531 -0.00627 -0.00167 -0.07386 -423.07591 -1483.24698 630.28436 0.00409 0.00000 0.00000 0.00000 + C -0.02243 1.89897 1.76119 0.01396 -0.02874 0.04028 -810.28664 94.05482 -519.59799 0.01150 0.00000 0.00000 0.00000 + C 0.93131 2.69072 2.75816 -0.09623 0.03638 -0.06719 -42.63022 357.90182 107.61771 0.01286 0.00000 0.00000 0.00000 + C 1.74296 0.08149 1.79132 -0.02888 -0.06945 -0.02260 1628.93143 -589.48466 -284.80029 -0.00044 0.00000 0.00000 0.00000 + C 2.58535 0.89180 2.60579 0.05926 0.03698 -0.02247 218.99700 -1151.56717 -194.43778 0.01102 0.00000 0.00000 0.00000 + C 1.72512 1.72807 3.47942 0.05884 0.04341 0.05002 628.46252 -416.79196 1387.82051 0.00516 0.00000 0.00000 0.00000 + C 2.61393 2.75764 4.37674 0.02094 -0.04663 0.04197 481.06246 189.88406 920.86387 -0.01759 0.00000 0.00000 0.00000 + C 1.76634 1.68987 -0.06072 0.04020 -0.01707 0.09039 -474.19458 1082.08886 -723.86958 0.00916 0.00000 0.00000 0.00000 + C 2.57056 2.58999 0.91429 -0.00025 0.07302 -0.06886 1726.00513 221.09599 711.73818 0.00937 0.00000 0.00000 0.00000 + C 1.81549 3.51869 1.90942 0.05487 0.02660 -0.03578 -736.68084 701.65241 -296.76687 -0.00648 0.00000 0.00000 0.00000 + C 2.85465 4.42713 2.72755 -0.05722 -0.00564 -0.03006 -358.45872 -306.78033 -926.13360 -0.02097 0.00000 0.00000 0.00000 + C 3.52023 1.80378 1.65949 0.04153 -0.04088 0.06846 -208.53618 281.30004 -619.26344 0.00334 0.00000 0.00000 0.00000 + C 4.51629 2.59059 2.70130 -0.04054 0.03845 -0.06556 -293.23440 287.76152 114.99837 0.00112 0.00000 0.00000 0.00000 + C 3.72035 -0.10176 0.09225 -0.03352 0.05765 -0.05010 -761.27700 310.36744 553.08268 -0.00031 0.00000 0.00000 0.00000 + C 4.54425 0.89852 0.87228 -0.04281 -0.04809 0.05602 -797.52301 -51.63229 -430.01599 -0.00235 0.00000 0.00000 0.00000 +16 +time= 69.000 (fs) Energy= -92.25643 (Hartree) Temperature= 651.971 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09118 3.63519 3.50566 0.01812 -0.06176 0.08924 277.10247 233.24792 -56.45671 -0.01682 0.00000 0.00000 0.00000 + C 0.80523 4.48732 4.50837 0.00058 0.01375 -0.07795 -431.91174 -1432.29348 306.61727 0.00238 0.00000 0.00000 0.00000 + C -0.02965 1.89871 1.75783 0.02254 -0.03351 0.04345 -722.04970 -26.00484 -335.84308 0.01256 0.00000 0.00000 0.00000 + C 0.92700 2.69563 2.75647 -0.08745 0.02800 -0.06061 -430.97360 491.59391 -168.69577 0.01007 0.00000 0.00000 0.00000 + C 1.75744 0.07301 1.78767 -0.04320 -0.06764 -0.01882 1448.69175 -848.02796 -365.09755 0.00064 0.00000 0.00000 0.00000 + C 2.58986 0.88223 2.60301 0.05840 0.04930 -0.01580 450.85886 -956.77823 -277.73234 0.00990 0.00000 0.00000 0.00000 + C 1.73355 1.72582 3.49479 0.04861 0.04672 0.03221 842.70890 -224.51912 1536.94533 0.00177 0.00000 0.00000 0.00000 + C 2.61941 2.75757 4.38730 0.01929 -0.04989 0.03620 547.37843 -6.43435 1055.48177 -0.01511 0.00000 0.00000 0.00000 + C 1.76342 1.69958 -0.06401 0.04437 -0.02689 0.09402 -292.64053 970.93592 -329.01907 0.00910 0.00000 0.00000 0.00000 + C 2.58714 2.59508 0.91834 -0.01933 0.07611 -0.07792 1658.06678 508.62875 405.15603 0.01122 0.00000 0.00000 0.00000 + C 1.81064 3.52651 1.90512 0.05652 0.01946 -0.03561 -485.48123 782.33474 -430.03331 -0.00651 0.00000 0.00000 0.00000 + C 2.84888 4.42396 2.71743 -0.06169 0.00300 -0.02239 -576.38606 -317.62809 -1011.73893 -0.02057 0.00000 0.00000 0.00000 + C 3.51991 1.80482 1.65632 0.04679 -0.04526 0.07485 -31.90936 104.74824 -317.39763 0.00193 0.00000 0.00000 0.00000 + C 4.51183 2.59492 2.69975 -0.03709 0.03703 -0.06312 -446.05424 432.55736 -154.99729 0.00045 0.00000 0.00000 0.00000 + C 3.71167 -0.09644 0.09554 -0.03003 0.05469 -0.05815 -867.43744 532.11427 328.74671 -0.00092 0.00000 0.00000 0.00000 + C 4.53485 0.89607 0.87042 -0.03697 -0.04372 0.05921 -939.96329 -244.47505 -185.93544 -0.00009 0.00000 0.00000 0.00000 +16 +time= 70.000 (fs) Energy= -92.26627 (Hartree) Temperature= 695.693 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08778 3.63493 3.50874 0.01866 -0.06499 0.08416 340.44622 -25.87496 308.01848 -0.01374 0.00000 0.00000 0.00000 + C 0.80110 4.47409 4.50817 0.00861 0.02648 -0.07722 -413.31446 -1322.96106 -20.79470 0.00047 0.00000 0.00000 0.00000 + C -0.03569 1.89710 1.75636 0.02931 -0.03734 0.04452 -603.55784 -160.82954 -146.74433 0.01300 0.00000 0.00000 0.00000 + C 0.91931 2.70150 2.75239 -0.07404 0.01845 -0.05137 -769.59795 587.03119 -408.00918 0.00739 0.00000 0.00000 0.00000 + C 1.76964 0.06210 1.78340 -0.05486 -0.06171 -0.01455 1219.54898 -1090.69904 -427.54313 0.00200 0.00000 0.00000 0.00000 + C 2.59657 0.87503 2.59970 0.05542 0.05694 -0.00758 671.14516 -720.92416 -331.18114 0.00817 0.00000 0.00000 0.00000 + C 1.74364 1.72556 3.51089 0.03602 0.04837 0.01549 1008.67621 -26.42387 1610.64960 -0.00124 0.00000 0.00000 0.00000 + C 2.62546 2.75549 4.39893 0.01793 -0.05163 0.02900 605.37246 -208.47129 1163.32416 -0.01201 0.00000 0.00000 0.00000 + C 1.76240 1.70783 -0.06336 0.04411 -0.03206 0.09030 -101.54773 825.79522 65.02368 0.00875 0.00000 0.00000 0.00000 + C 2.60232 2.60307 0.91908 -0.03200 0.07418 -0.08050 1517.94434 798.62062 74.21508 0.01230 0.00000 0.00000 0.00000 + C 1.80826 3.53483 1.89954 0.05287 0.01225 -0.03569 -237.92118 832.27719 -558.18556 -0.00649 0.00000 0.00000 0.00000 + C 2.84083 4.42102 2.70679 -0.06366 0.01123 -0.01289 -805.07079 -293.46274 -1064.58438 -0.01907 0.00000 0.00000 0.00000 + C 3.52151 1.80400 1.65630 0.04773 -0.04596 0.07717 159.24413 -82.65721 -1.55208 0.00047 0.00000 0.00000 0.00000 + C 4.50603 2.60059 2.69570 -0.03089 0.03203 -0.05691 -579.76222 566.82453 -405.02895 -0.00023 0.00000 0.00000 0.00000 + C 3.70210 -0.08909 0.09634 -0.02780 0.04947 -0.06440 -956.82583 734.34237 80.83738 -0.00172 0.00000 0.00000 0.00000 + C 4.52430 0.89195 0.87103 -0.02801 -0.03642 0.05939 -1054.77949 -412.58726 61.55508 0.00194 0.00000 0.00000 0.00000 +16 +time= 71.000 (fs) Energy= -92.28054 (Hartree) Temperature= 802.552 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08373 3.63204 3.51513 0.01719 -0.06402 0.07328 404.15491 -288.63244 638.94194 -0.01026 0.00000 0.00000 0.00000 + C 0.79746 4.46241 4.50483 0.01768 0.03612 -0.07201 -363.35046 -1167.78943 -333.31289 -0.00164 0.00000 0.00000 0.00000 + C -0.04032 1.89404 1.75676 0.03410 -0.04009 0.04358 -462.75326 -306.46939 39.58108 0.01262 0.00000 0.00000 0.00000 + C 0.90888 2.70791 2.74637 -0.05702 0.00840 -0.04044 -1042.46476 641.04143 -601.65251 0.00492 0.00000 0.00000 0.00000 + C 1.77917 0.04908 1.77869 -0.06320 -0.05168 -0.00975 953.18326 -1301.91845 -471.01848 0.00354 0.00000 0.00000 0.00000 + C 2.60529 0.87039 2.59620 0.05023 0.05956 0.00162 872.24606 -463.65825 -349.80667 0.00590 0.00000 0.00000 0.00000 + C 1.75483 1.72727 3.52705 0.02219 0.04794 0.00072 1118.87131 171.12229 1616.01716 -0.00371 0.00000 0.00000 0.00000 + C 2.63203 2.75138 4.41133 0.01674 -0.05173 0.02046 656.60661 -410.44953 1239.59670 -0.00808 0.00000 0.00000 0.00000 + C 1.76322 1.71450 -0.05907 0.03969 -0.03255 0.08035 81.35492 666.14205 429.59666 0.00814 0.00000 0.00000 0.00000 + C 2.61565 2.61378 0.91653 -0.03796 0.06664 -0.07643 1333.66749 1071.34478 -255.03142 0.01230 0.00000 0.00000 0.00000 + C 1.80811 3.54336 1.89271 0.04443 0.00513 -0.03595 -14.56611 852.30828 -682.78646 -0.00623 0.00000 0.00000 0.00000 + C 2.83049 4.41865 2.69600 -0.06302 0.01880 -0.00195 -1034.52216 -237.15863 -1078.43006 -0.01646 0.00000 0.00000 0.00000 + C 3.52498 1.80134 1.65942 0.04414 -0.04251 0.07510 347.48924 -266.12883 312.12560 -0.00104 0.00000 0.00000 0.00000 + C 4.49919 2.60735 2.68949 -0.02244 0.02391 -0.04746 -684.21146 676.70274 -621.28950 -0.00079 0.00000 0.00000 0.00000 + C 3.69175 -0.08000 0.09451 -0.02670 0.04221 -0.06845 -1035.19094 909.03770 -183.27429 -0.00287 0.00000 0.00000 0.00000 + C 4.51299 0.88649 0.87404 -0.01636 -0.02673 0.05657 -1130.51465 -545.49431 300.74314 0.00365 0.00000 0.00000 0.00000 +16 +time= 72.000 (fs) Energy= -92.29701 (Hartree) Temperature= 947.050 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07914 3.62666 3.52427 0.01406 -0.05884 0.05718 459.91634 -538.44190 914.47848 -0.00637 0.00000 0.00000 0.00000 + C 0.79467 4.45261 4.49869 0.02730 0.04245 -0.06283 -278.75776 -980.06273 -613.96527 -0.00382 0.00000 0.00000 0.00000 + C -0.04339 1.88945 1.75891 0.03692 -0.04161 0.04067 -307.95470 -458.45936 215.42883 0.01134 0.00000 0.00000 0.00000 + C 0.89651 2.71444 2.73893 -0.03756 -0.00146 -0.02848 -1237.56630 652.90581 -744.67883 0.00270 0.00000 0.00000 0.00000 + C 1.78580 0.03442 1.77375 -0.06772 -0.03826 -0.00467 663.18597 -1466.15538 -493.97345 0.00495 0.00000 0.00000 0.00000 + C 2.61575 0.86834 2.59289 0.04261 0.05739 0.01120 1045.85140 -205.35224 -330.78641 0.00342 0.00000 0.00000 0.00000 + C 1.76653 1.73087 3.54268 0.00818 0.04531 -0.01164 1169.96904 360.04249 1562.59805 -0.00564 0.00000 0.00000 0.00000 + C 2.63904 2.74532 4.42412 0.01537 -0.05008 0.01081 701.70671 -606.07681 1279.53650 -0.00357 0.00000 0.00000 0.00000 + C 1.76561 1.71960 -0.05165 0.03191 -0.02898 0.06556 239.81971 510.77915 741.14606 0.00720 0.00000 0.00000 0.00000 + C 2.62698 2.62683 0.91097 -0.03816 0.05381 -0.06615 1132.91058 1304.72338 -556.39205 0.01127 0.00000 0.00000 0.00000 + C 1.80978 3.55179 1.88466 0.03203 -0.00181 -0.03616 166.52287 843.47338 -804.73621 -0.00558 0.00000 0.00000 0.00000 + C 2.81795 4.41713 2.68552 -0.05979 0.02526 0.00984 -1254.26205 -152.34566 -1048.44620 -0.01298 0.00000 0.00000 0.00000 + C 3.53013 1.79704 1.66549 0.03677 -0.03522 0.06891 514.71844 -429.35807 606.48602 -0.00246 0.00000 0.00000 0.00000 + C 4.49168 2.61486 2.68157 -0.01270 0.01377 -0.03549 -751.34767 750.30610 -792.17241 -0.00103 0.00000 0.00000 0.00000 + C 3.68068 -0.06952 0.08996 -0.02631 0.03337 -0.06990 -1107.35982 1048.87876 -454.72770 -0.00439 0.00000 0.00000 0.00000 + C 4.50142 0.88014 0.87924 -0.00295 -0.01552 0.05075 -1157.35275 -634.85693 520.20458 0.00498 0.00000 0.00000 0.00000 +16 +time= 73.000 (fs) Energy= -92.31279 (Hartree) Temperature= 1091.978 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07412 3.61907 3.53542 0.00997 -0.04962 0.03691 501.10149 -758.72724 1115.16894 -0.00224 0.00000 0.00000 0.00000 + C 0.79309 4.44488 4.49021 0.03659 0.04536 -0.05027 -158.17100 -773.50043 -847.83769 -0.00599 0.00000 0.00000 0.00000 + C -0.04487 1.88334 1.76265 0.03779 -0.04186 0.03602 -147.27732 -611.50065 373.29215 0.00933 0.00000 0.00000 0.00000 + C 0.88303 2.72069 2.73058 -0.01679 -0.01084 -0.01621 -1347.23743 624.42411 -834.44853 0.00090 0.00000 0.00000 0.00000 + C 1.78945 0.01872 1.76879 -0.06805 -0.02238 0.00022 365.06982 -1570.63561 -495.68543 0.00603 0.00000 0.00000 0.00000 + C 2.62758 0.86869 2.59015 0.03264 0.05109 0.02072 1182.69870 35.05441 -273.68961 0.00111 0.00000 0.00000 0.00000 + C 1.77815 1.73619 3.55729 -0.00496 0.04053 -0.02152 1162.63736 531.74697 1461.20534 -0.00710 0.00000 0.00000 0.00000 + C 2.64644 2.73744 4.43691 0.01341 -0.04665 0.00040 739.82791 -788.38929 1279.15946 0.00094 0.00000 0.00000 0.00000 + C 1.76922 1.72336 -0.04184 0.02203 -0.02241 0.04760 361.13239 375.44536 981.90113 0.00600 0.00000 0.00000 0.00000 + C 2.63637 2.64161 0.90291 -0.03450 0.03662 -0.05078 938.58939 1478.17302 -805.75900 0.00925 0.00000 0.00000 0.00000 + C 1.81269 3.55986 1.87543 0.01705 -0.00838 -0.03605 290.89955 806.96587 -923.64243 -0.00448 0.00000 0.00000 0.00000 + C 2.80341 4.41668 2.67580 -0.05417 0.03046 0.02167 -1453.64364 -44.32807 -972.00153 -0.00916 0.00000 0.00000 0.00000 + C 3.53659 1.79147 1.67414 0.02714 -0.02501 0.05945 646.24758 -557.43388 865.50929 -0.00346 0.00000 0.00000 0.00000 + C 4.48391 2.62266 2.67248 -0.00299 0.00294 -0.02204 -776.88094 780.31658 -908.78633 -0.00097 0.00000 0.00000 0.00000 + C 3.66892 -0.05803 0.08274 -0.02613 0.02363 -0.06855 -1175.82801 1148.17114 -722.82981 -0.00599 0.00000 0.00000 0.00000 + C 4.49013 0.87339 0.88633 0.01100 -0.00379 0.04226 -1129.16585 -675.78227 708.44404 0.00584 0.00000 0.00000 0.00000 +16 +time= 74.000 (fs) Energy= -92.32526 (Hartree) Temperature= 1199.552 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06888 3.60974 3.54768 0.00594 -0.03676 0.01379 524.03545 -933.63550 1226.08021 0.00186 0.00000 0.00000 0.00000 + C 0.79305 4.43926 4.47999 0.04469 0.04487 -0.03514 -4.02167 -562.06681 -1022.30719 -0.00806 0.00000 0.00000 0.00000 + C -0.04475 1.87574 1.76771 0.03702 -0.04083 0.02993 11.39356 -760.04893 506.59335 0.00714 0.00000 0.00000 0.00000 + C 0.86935 2.72627 2.72187 0.00406 -0.01949 -0.00416 -1368.23034 558.59410 -871.01703 -0.00066 0.00000 0.00000 0.00000 + C 1.79021 0.00265 1.76402 -0.06428 -0.00549 0.00429 75.85920 -1606.42904 -477.39173 0.00652 0.00000 0.00000 0.00000 + C 2.64032 0.87110 2.58836 0.02054 0.04183 0.02977 1273.82390 241.45122 -179.88877 -0.00076 0.00000 0.00000 0.00000 + C 1.78917 1.74297 3.57052 -0.01656 0.03406 -0.02911 1101.76373 677.82038 1322.63947 -0.00802 0.00000 0.00000 0.00000 + C 2.65413 2.72794 4.44927 0.01063 -0.04143 -0.01020 768.37257 -950.17054 1235.99861 0.00475 0.00000 0.00000 0.00000 + C 1.77360 1.72607 -0.03043 0.01130 -0.01388 0.02814 437.94958 271.32870 1140.91267 0.00465 0.00000 0.00000 0.00000 + C 2.64402 2.65736 0.89307 -0.02895 0.01675 -0.03189 765.53255 1575.21721 -983.76458 0.00645 0.00000 0.00000 0.00000 + C 1.81619 3.56731 1.86505 0.00089 -0.01424 -0.03516 349.97363 744.74044 -1037.67260 -0.00302 0.00000 0.00000 0.00000 + C 2.78718 4.41749 2.66730 -0.04657 0.03410 0.03267 -1622.78335 81.04374 -849.87345 -0.00544 0.00000 0.00000 0.00000 + C 3.54393 1.78507 1.68491 0.01700 -0.01328 0.04787 733.84345 -639.42826 1076.71867 -0.00361 0.00000 0.00000 0.00000 + C 4.47629 2.63031 2.66282 0.00560 -0.00737 -0.00807 -761.82412 765.00002 -966.42908 -0.00069 0.00000 0.00000 0.00000 + C 3.65651 -0.04599 0.07298 -0.02552 0.01363 -0.06417 -1240.76978 1204.01102 -975.92724 -0.00732 0.00000 0.00000 0.00000 + C 4.47968 0.86671 0.89488 0.02413 0.00746 0.03135 -1044.91836 -667.42775 855.32870 0.00619 0.00000 0.00000 0.00000 +16 +time= 75.000 (fs) Energy= -92.33274 (Hartree) Temperature= 1242.880 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06359 3.59924 3.56006 0.00286 -0.02105 -0.01035 529.38544 -1049.38649 1238.14771 0.00576 0.00000 0.00000 0.00000 + C 0.79483 4.43566 4.46871 0.05070 0.04121 -0.01844 177.60901 -359.69603 -1128.32640 -0.00978 0.00000 0.00000 0.00000 + C -0.04314 1.86675 1.77381 0.03486 -0.03856 0.02277 161.31251 -898.58023 609.96565 0.00529 0.00000 0.00000 0.00000 + C 0.85632 2.73087 2.71331 0.02386 -0.02725 0.00710 -1302.68133 459.45882 -856.63751 -0.00220 0.00000 0.00000 0.00000 + C 1.78833 -0.01306 1.75959 -0.05670 0.01110 0.00712 -187.83900 -1571.11774 -442.82949 0.00635 0.00000 0.00000 0.00000 + C 2.65343 0.87513 2.58783 0.00696 0.03075 0.03802 1311.57945 402.65843 -52.52497 -0.00209 0.00000 0.00000 0.00000 + C 1.79912 1.75089 3.58209 -0.02593 0.02641 -0.03467 995.03649 791.82907 1157.03155 -0.00848 0.00000 0.00000 0.00000 + C 2.66197 2.71709 4.46078 0.00694 -0.03467 -0.02026 784.00427 -1084.32381 1150.27206 0.00759 0.00000 0.00000 0.00000 + C 1.77829 1.72812 -0.01828 0.00083 -0.00445 0.00873 468.16315 205.24097 1214.30545 0.00299 0.00000 0.00000 0.00000 + C 2.65023 2.67323 0.88229 -0.02319 -0.00409 -0.01134 620.56551 1586.77502 -1077.96135 0.00333 0.00000 0.00000 0.00000 + C 1.81960 3.57391 1.85362 -0.01485 -0.01916 -0.03308 341.06230 660.24567 -1143.21848 -0.00139 0.00000 0.00000 0.00000 + C 2.76965 4.41966 2.66043 -0.03755 0.03599 0.04167 -1753.67568 216.59664 -686.71976 -0.00214 0.00000 0.00000 0.00000 + C 3.55170 1.77837 1.69723 0.00783 -0.00131 0.03533 776.57862 -670.39731 1232.51603 -0.00294 0.00000 0.00000 0.00000 + C 4.46917 2.63739 2.65317 0.01215 -0.01609 0.00546 -711.76387 707.67380 -964.53564 -0.00020 0.00000 0.00000 0.00000 + C 3.64351 -0.03383 0.06096 -0.02389 0.00401 -0.05669 -1299.88518 1216.19617 -1201.46240 -0.00833 0.00000 0.00000 0.00000 + C 4.47058 0.86058 0.90440 0.03511 0.01744 0.01835 -909.45167 -613.17297 951.97754 0.00626 0.00000 0.00000 0.00000 +16 +time= 76.000 (fs) Energy= -92.33494 (Hartree) Temperature= 1213.367 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05838 3.58828 3.57157 0.00139 -0.00358 -0.03368 521.50180 -1096.20555 1150.56529 0.00940 0.00000 0.00000 0.00000 + C 0.79860 4.43387 4.45709 0.05387 0.03467 -0.00136 376.81526 -179.24781 -1161.49211 -0.01099 0.00000 0.00000 0.00000 + C -0.04017 1.85653 1.78061 0.03168 -0.03522 0.01511 296.82648 -1022.00154 679.94823 0.00398 0.00000 0.00000 0.00000 + C 0.84475 2.73419 2.70534 0.04139 -0.03385 0.01686 -1157.81914 331.85695 -796.15774 -0.00375 0.00000 0.00000 0.00000 + C 1.78422 -0.02774 1.75561 -0.04583 0.02619 0.00847 -411.00924 -1468.21381 -397.52412 0.00547 0.00000 0.00000 0.00000 + C 2.66635 0.88025 2.58887 -0.00743 0.01898 0.04497 1291.47234 512.55386 103.76042 -0.00313 0.00000 0.00000 0.00000 + C 1.80765 1.75958 3.59183 -0.03292 0.01803 -0.03829 853.11806 869.72955 973.74723 -0.00872 0.00000 0.00000 0.00000 + C 2.66980 2.70524 4.47103 0.00250 -0.02661 -0.02899 783.25437 -1185.12631 1025.71426 0.00957 0.00000 0.00000 0.00000 + C 1.78283 1.72992 -0.00623 -0.00861 0.00517 -0.00932 454.26383 179.52697 1205.05938 0.00110 0.00000 0.00000 0.00000 + C 2.65527 2.68834 0.87145 -0.01827 -0.02437 0.00919 503.58506 1511.61866 -1084.18917 0.00038 0.00000 0.00000 0.00000 + C 1.82228 3.57949 1.84127 -0.02871 -0.02293 -0.02954 268.21590 558.08352 -1235.26856 0.00013 0.00000 0.00000 0.00000 + C 2.75123 4.42321 2.65551 -0.02774 0.03594 0.04784 -1841.39650 354.61394 -492.20781 0.00044 0.00000 0.00000 0.00000 + C 3.55949 1.77186 1.71054 0.00046 0.00979 0.02278 779.73281 -651.08264 1330.55308 -0.00161 0.00000 0.00000 0.00000 + C 4.46281 2.64355 2.64410 0.01618 -0.02266 0.01789 -636.22040 616.20006 -906.74734 0.00060 0.00000 0.00000 0.00000 + C 3.63002 -0.02196 0.04709 -0.02088 -0.00485 -0.04632 -1348.91507 1187.57760 -1387.17214 -0.00925 0.00000 0.00000 0.00000 + C 4.46325 0.85538 0.91431 0.04297 0.02570 0.00378 -733.42555 -519.88344 991.41110 0.00637 0.00000 0.00000 0.00000 +16 +time= 77.000 (fs) Energy= -92.33277 (Hartree) Temperature= 1121.192 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05330 3.57759 3.58128 0.00167 0.01434 -0.05426 507.45540 -1069.46732 970.67646 0.01245 0.00000 0.00000 0.00000 + C 0.80441 4.43355 4.44586 0.05386 0.02582 0.01494 581.10541 -31.93044 -1123.01282 -0.01163 0.00000 0.00000 0.00000 + C -0.03603 1.84527 1.78777 0.02781 -0.03090 0.00746 414.13345 -1126.39507 715.72845 0.00324 0.00000 0.00000 0.00000 + C 0.83528 2.73601 2.69837 0.05574 -0.03899 0.02454 -946.23214 181.91295 -697.57339 -0.00527 0.00000 0.00000 0.00000 + C 1.77841 -0.04081 1.75213 -0.03249 0.03861 0.00842 -581.43644 -1306.67176 -347.99426 0.00406 0.00000 0.00000 0.00000 + C 2.67847 0.88595 2.59169 -0.02167 0.00757 0.05025 1212.58820 570.11120 282.42102 -0.00390 0.00000 0.00000 0.00000 + C 1.81453 1.76868 3.59964 -0.03733 0.00944 -0.04015 687.34964 909.93982 781.81756 -0.00863 0.00000 0.00000 0.00000 + C 2.67744 2.69276 4.47973 -0.00246 -0.01753 -0.03596 763.82326 -1248.45178 869.56092 0.01067 0.00000 0.00000 0.00000 + C 1.78685 1.73186 0.00499 -0.01647 0.01435 -0.02498 402.17362 193.63179 1121.89776 -0.00076 0.00000 0.00000 0.00000 + C 2.65937 2.70190 0.86139 -0.01475 -0.04271 0.02816 410.45134 1355.59676 -1005.82681 -0.00212 0.00000 0.00000 0.00000 + C 1.82370 3.58393 1.82818 -0.03958 -0.02536 -0.02403 141.61341 443.91085 -1308.31405 0.00150 0.00000 0.00000 0.00000 + C 2.73239 4.42808 2.65272 -0.01769 0.03383 0.05037 -1884.42244 486.93382 -279.40292 0.00209 0.00000 0.00000 0.00000 + C 3.56701 1.76599 1.72427 -0.00488 0.01916 0.01091 752.16878 -586.88372 1372.89514 0.00016 0.00000 0.00000 0.00000 + C 4.45734 2.64856 2.63611 0.01776 -0.02667 0.02858 -546.59863 500.92974 -799.79678 0.00159 0.00000 0.00000 0.00000 + C 3.61620 -0.01073 0.03186 -0.01637 -0.01273 -0.03325 -1382.73361 1122.96287 -1522.56366 -0.00972 0.00000 0.00000 0.00000 + C 4.45794 0.85142 0.92401 0.04715 0.03208 -0.01164 -531.43925 -396.12972 969.48736 0.00627 0.00000 0.00000 0.00000 +16 +time= 78.000 (fs) Energy= -92.32799 (Hartree) Temperature= 989.889 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04835 3.56788 3.58841 0.00325 0.03124 -0.07044 494.74977 -970.51911 713.69458 0.01458 0.00000 0.00000 0.00000 + C 0.81218 4.43429 4.43567 0.05070 0.01559 0.02943 777.22965 73.94426 -1019.31495 -0.01174 0.00000 0.00000 0.00000 + C -0.03092 1.83318 1.79496 0.02350 -0.02581 0.00034 511.01000 -1208.72685 718.77532 0.00283 0.00000 0.00000 0.00000 + C 0.82844 2.73617 2.69266 0.06636 -0.04259 0.02960 -684.06141 16.74332 -571.20850 -0.00660 0.00000 0.00000 0.00000 + C 1.77150 -0.05181 1.74913 -0.01765 0.04780 0.00742 -691.05942 -1100.20789 -300.39354 0.00257 0.00000 0.00000 0.00000 + C 2.68926 0.89174 2.59645 -0.03477 -0.00280 0.05338 1078.26565 578.94923 475.58116 -0.00430 0.00000 0.00000 0.00000 + C 1.81962 1.77782 3.60554 -0.03933 0.00106 -0.04036 509.59808 913.34780 589.26164 -0.00822 0.00000 0.00000 0.00000 + C 2.68468 2.68004 4.48663 -0.00754 -0.00776 -0.04096 724.55805 -1271.88373 690.65025 0.01122 0.00000 0.00000 0.00000 + C 1.79005 1.73430 0.01476 -0.02254 0.02267 -0.03743 319.92033 244.35590 977.84931 -0.00240 0.00000 0.00000 0.00000 + C 2.66272 2.71321 0.85286 -0.01247 -0.05787 0.04414 334.87129 1130.48500 -853.01389 -0.00400 0.00000 0.00000 0.00000 + C 1.82345 3.58717 1.81463 -0.04675 -0.02642 -0.01655 -24.37791 324.01195 -1355.60353 0.00239 0.00000 0.00000 0.00000 + C 2.71355 4.43413 2.65208 -0.00792 0.02953 0.04899 -1884.20533 605.42020 -64.27066 0.00298 0.00000 0.00000 0.00000 + C 3.57405 1.76112 1.73792 -0.00844 0.02619 0.00023 703.56502 -486.80188 1364.81900 0.00194 0.00000 0.00000 0.00000 + C 4.45281 2.65229 2.62957 0.01724 -0.02809 0.03714 -453.74084 373.54296 -653.15084 0.00263 0.00000 0.00000 0.00000 + C 3.60223 -0.00044 0.01587 -0.01060 -0.01956 -0.01831 -1396.34418 1028.31524 -1599.05254 -0.00998 0.00000 0.00000 0.00000 + C 4.45474 0.84891 0.93286 0.04744 0.03671 -0.02709 -319.97875 -250.97641 885.37719 0.00611 0.00000 0.00000 0.00000 +16 +time= 79.000 (fs) Energy= -92.32264 (Hartree) Temperature= 848.530 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04346 3.55981 3.59242 0.00536 0.04542 -0.08091 488.96107 -806.78526 400.91997 0.01578 0.00000 0.00000 0.00000 + C 0.82171 4.43563 4.42706 0.04484 0.00497 0.04115 953.07884 134.39672 -860.94783 -0.01142 0.00000 0.00000 0.00000 + C -0.02505 1.82051 1.80188 0.01894 -0.02013 -0.00582 586.71014 -1267.28434 692.87068 0.00245 0.00000 0.00000 0.00000 + C 0.82455 2.73461 2.68836 0.07309 -0.04443 0.03178 -388.97204 -156.60427 -429.27323 -0.00760 0.00000 0.00000 0.00000 + C 1.76413 -0.06045 1.74654 -0.00240 0.05366 0.00612 -736.41972 -864.34898 -258.71095 0.00123 0.00000 0.00000 0.00000 + C 2.69822 0.89720 2.60319 -0.04581 -0.01147 0.05383 896.02101 545.55536 674.03569 -0.00431 0.00000 0.00000 0.00000 + C 1.82293 1.78664 3.60957 -0.03911 -0.00688 -0.03909 330.53268 882.84572 403.23289 -0.00746 0.00000 0.00000 0.00000 + C 2.69134 2.66749 4.49162 -0.01228 0.00224 -0.04390 666.22702 -1254.82590 498.29582 0.01158 0.00000 0.00000 0.00000 + C 1.79221 1.73757 0.02265 -0.02670 0.02980 -0.04626 216.17118 327.02510 788.88024 -0.00361 0.00000 0.00000 0.00000 + C 2.66543 2.72173 0.84645 -0.01066 -0.06887 0.05598 271.42000 852.68749 -641.33852 -0.00543 0.00000 0.00000 0.00000 + C 1.82132 3.58921 1.80092 -0.04998 -0.02629 -0.00732 -213.18635 204.51891 -1370.92609 0.00280 0.00000 0.00000 0.00000 + C 2.69510 4.44115 2.65345 0.00109 0.02332 0.04384 -1844.59182 702.12451 136.98899 0.00325 0.00000 0.00000 0.00000 + C 3.58047 1.75750 1.75105 -0.01090 0.03052 -0.00876 642.37746 -361.98730 1313.79854 0.00342 0.00000 0.00000 0.00000 + C 4.44914 2.65475 2.62480 0.01520 -0.02696 0.04324 -366.62741 245.39952 -477.47916 0.00367 0.00000 0.00000 0.00000 + C 3.58837 0.00865 -0.00025 -0.00410 -0.02531 -0.00255 -1386.21093 909.78963 -1612.18895 -0.01048 0.00000 0.00000 0.00000 + C 4.45358 0.84799 0.94028 0.04405 0.03985 -0.04160 -115.49114 -92.50689 741.84192 0.00613 0.00000 0.00000 0.00000 +16 +time= 80.000 (fs) Energy= -92.31856 (Hartree) Temperature= 724.025 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03854 3.55389 3.59300 0.00701 0.05547 -0.08480 492.26697 -592.15748 57.69881 0.01606 0.00000 0.00000 0.00000 + C 0.83270 4.43713 4.42044 0.03700 -0.00501 0.04952 1099.16906 149.67445 -661.69574 -0.01081 0.00000 0.00000 0.00000 + C -0.01864 1.80750 1.80832 0.01427 -0.01402 -0.01071 641.45088 -1301.36812 643.41451 0.00203 0.00000 0.00000 0.00000 + C 0.82377 2.73130 2.68552 0.07593 -0.04448 0.03109 -78.03735 -330.87117 -284.18733 -0.00834 0.00000 0.00000 0.00000 + C 1.75695 -0.06660 1.74430 0.01231 0.05622 0.00527 -718.74124 -614.15264 -224.14606 0.00015 0.00000 0.00000 0.00000 + C 2.70498 0.90199 2.61186 -0.05396 -0.01809 0.05131 676.44673 478.73582 867.25845 -0.00405 0.00000 0.00000 0.00000 + C 1.82452 1.79486 3.61187 -0.03702 -0.01425 -0.03656 159.30810 822.01538 229.60319 -0.00624 0.00000 0.00000 0.00000 + C 2.69726 2.65551 4.49463 -0.01622 0.01204 -0.04484 591.31693 -1198.60882 301.59327 0.01188 0.00000 0.00000 0.00000 + C 1.79321 1.74193 0.02837 -0.02920 0.03532 -0.05121 99.59937 435.81681 571.74454 -0.00437 0.00000 0.00000 0.00000 + C 2.66761 2.72715 0.84255 -0.00845 -0.07495 0.06290 217.83895 541.48018 -390.12622 -0.00666 0.00000 0.00000 0.00000 + C 1.81724 3.59012 1.78743 -0.04942 -0.02519 0.00321 -408.16197 90.34837 -1349.22960 0.00290 0.00000 0.00000 0.00000 + C 2.67739 4.44886 2.65654 0.00896 0.01561 0.03542 -1771.27882 770.61240 309.77887 0.00316 0.00000 0.00000 0.00000 + C 3.58621 1.75526 1.76335 -0.01292 0.03202 -0.01591 573.94822 -224.45415 1229.13795 0.00450 0.00000 0.00000 0.00000 + C 4.44623 2.65602 2.62196 0.01243 -0.02351 0.04670 -291.37651 126.97734 -284.08974 0.00469 0.00000 0.00000 0.00000 + C 3.57486 0.01639 -0.01587 0.00246 -0.02975 0.01299 -1351.13378 773.18714 -1562.13578 -0.01118 0.00000 0.00000 0.00000 + C 4.45426 0.84871 0.94573 0.03740 0.04172 -0.05446 67.38446 72.76449 545.38089 0.00629 0.00000 0.00000 0.00000 +16 +time= 81.000 (fs) Energy= -92.31692 (Hartree) Temperature= 635.161 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03351 3.55044 3.59011 0.00762 0.06034 -0.08181 502.78214 -345.31746 -288.62033 0.01559 0.00000 0.00000 0.00000 + C 0.84480 4.43837 4.41608 0.02790 -0.01326 0.05399 1209.49079 124.14969 -436.68631 -0.01007 0.00000 0.00000 0.00000 + C -0.01188 1.79439 1.81409 0.00959 -0.00770 -0.01434 676.04116 -1310.99842 576.66720 0.00156 0.00000 0.00000 0.00000 + C 0.82610 2.72631 2.68404 0.07507 -0.04272 0.02764 232.87290 -499.25572 -147.67371 -0.00886 0.00000 0.00000 0.00000 + C 1.75052 -0.07023 1.74235 0.02566 0.05581 0.00538 -642.90568 -363.48163 -194.61100 -0.00076 0.00000 0.00000 0.00000 + C 2.70931 0.90587 2.62230 -0.05886 -0.02240 0.04557 432.76750 388.19740 1044.24064 -0.00363 0.00000 0.00000 0.00000 + C 1.82455 1.80221 3.61259 -0.03339 -0.02092 -0.03295 3.10634 734.65551 72.91317 -0.00458 0.00000 0.00000 0.00000 + C 2.70230 2.64444 4.49572 -0.01904 0.02124 -0.04400 503.91380 -1106.18218 108.65285 0.01224 0.00000 0.00000 0.00000 + C 1.79298 1.74756 0.03180 -0.03013 0.03888 -0.05217 -22.68616 563.64691 343.18965 -0.00459 0.00000 0.00000 0.00000 + C 2.66937 2.72933 0.84134 -0.00525 -0.07587 0.06471 175.52471 217.84438 -120.62658 -0.00788 0.00000 0.00000 0.00000 + C 1.81130 3.58997 1.77455 -0.04558 -0.02350 0.01432 -594.18698 -14.98524 -1287.38196 0.00286 0.00000 0.00000 0.00000 + C 2.66068 4.45692 2.66097 0.01555 0.00703 0.02465 -1670.99526 806.34250 442.38328 0.00275 0.00000 0.00000 0.00000 + C 3.59122 1.75440 1.77455 -0.01517 0.03069 -0.02105 500.59401 -86.13772 1120.10635 0.00514 0.00000 0.00000 0.00000 + C 4.44392 2.65629 2.62112 0.00944 -0.01800 0.04736 -230.53197 27.16211 -84.21432 0.00559 0.00000 0.00000 0.00000 + C 3.56194 0.02263 -0.03040 0.00873 -0.03299 0.02748 -1292.43052 624.65733 -1452.90619 -0.01195 0.00000 0.00000 0.00000 + C 4.45642 0.85111 0.94878 0.02815 0.04250 -0.06477 216.64321 239.70253 304.56727 0.00660 0.00000 0.00000 0.00000 +16 +time= 82.000 (fs) Energy= -92.31808 (Hartree) Temperature= 589.351 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02835 3.54956 3.58400 0.00715 0.05970 -0.07229 516.31964 -87.98995 -611.07695 0.01454 0.00000 0.00000 0.00000 + C 0.85761 4.43903 4.41405 0.01812 -0.01905 0.05445 1281.04193 66.21494 -202.23878 -0.00929 0.00000 0.00000 0.00000 + C -0.00496 1.78142 1.81907 0.00506 -0.00151 -0.01672 691.61138 -1296.82571 498.48081 0.00098 0.00000 0.00000 0.00000 + C 0.83140 2.71975 2.68374 0.07068 -0.03905 0.02185 529.79997 -655.37579 -30.28761 -0.00913 0.00000 0.00000 0.00000 + C 1.74535 -0.07147 1.74069 0.03692 0.05270 0.00694 -516.55617 -123.95939 -166.03454 -0.00155 0.00000 0.00000 0.00000 + C 2.71109 0.90871 2.63424 -0.06040 -0.02439 0.03665 178.58570 283.99262 1193.37574 -0.00306 0.00000 0.00000 0.00000 + C 1.82322 1.80846 3.61196 -0.02854 -0.02676 -0.02844 -132.72659 624.53832 -63.48186 -0.00265 0.00000 0.00000 0.00000 + C 2.70639 2.63463 4.49498 -0.02052 0.02950 -0.04161 409.10364 -981.50172 -73.87802 0.01263 0.00000 0.00000 0.00000 + C 1.79154 1.75459 0.03300 -0.02970 0.04008 -0.04932 -144.40703 702.38478 119.36415 -0.00417 0.00000 0.00000 0.00000 + C 2.67085 2.72835 0.84281 -0.00103 -0.07181 0.06170 148.06229 -97.73982 146.46613 -0.00912 0.00000 0.00000 0.00000 + C 1.80371 3.58887 1.76271 -0.03907 -0.02165 0.02521 -758.95305 -109.74524 -1184.77534 0.00277 0.00000 0.00000 0.00000 + C 2.64518 4.46499 2.66624 0.02099 -0.00176 0.01257 -1550.24143 807.32083 527.28578 0.00210 0.00000 0.00000 0.00000 + C 3.59544 1.75481 1.78451 -0.01785 0.02701 -0.02439 421.60191 41.77267 995.91260 0.00531 0.00000 0.00000 0.00000 + C 4.44208 2.65582 2.62223 0.00670 -0.01086 0.04537 -184.28888 -46.70246 111.12537 0.00630 0.00000 0.00000 0.00000 + C 3.54981 0.02733 -0.04331 0.01443 -0.03506 0.04023 -1212.42851 469.27474 -1291.11453 -0.01275 0.00000 0.00000 0.00000 + C 4.45966 0.85515 0.94909 0.01709 0.04206 -0.07197 323.47520 404.34118 30.87704 0.00709 0.00000 0.00000 0.00000 +16 +time= 83.000 (fs) Energy= -92.32158 (Hartree) Temperature= 582.638 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02306 3.55114 3.57515 0.00610 0.05379 -0.05727 528.56742 157.89429 -885.21667 0.01305 0.00000 0.00000 0.00000 + C 0.87074 4.43890 4.41431 0.00810 -0.02180 0.05101 1312.94117 -13.20193 25.75151 -0.00846 0.00000 0.00000 0.00000 + C 0.00193 1.76881 1.82321 0.00082 0.00429 -0.01802 689.60793 -1260.44667 414.15144 0.00019 0.00000 0.00000 0.00000 + C 0.83940 2.71183 2.68434 0.06297 -0.03348 0.01420 799.98937 -792.60359 59.49839 -0.00913 0.00000 0.00000 0.00000 + C 1.74186 -0.07052 1.73937 0.04569 0.04732 0.00990 -349.54403 94.61690 -132.46037 -0.00215 0.00000 0.00000 0.00000 + C 2.71037 0.91046 2.64727 -0.05880 -0.02421 0.02490 -72.88512 175.73749 1303.46188 -0.00235 0.00000 0.00000 0.00000 + C 1.82078 1.81341 3.61019 -0.02283 -0.03167 -0.02321 -244.49495 495.55595 -177.12935 -0.00073 0.00000 0.00000 0.00000 + C 2.70951 2.62634 4.49257 -0.02071 0.03654 -0.03792 312.29301 -829.29080 -240.74835 0.01282 0.00000 0.00000 0.00000 + C 1.78893 1.76301 0.03214 -0.02800 0.03869 -0.04295 -260.50876 842.70695 -85.16416 -0.00329 0.00000 0.00000 0.00000 + C 2.67224 2.72448 0.84673 0.00375 -0.06343 0.05467 139.03309 -386.41642 392.57290 -0.01020 0.00000 0.00000 0.00000 + C 1.79478 3.58693 1.75227 -0.03059 -0.01977 0.03488 -893.09655 -193.98947 -1043.67191 0.00272 0.00000 0.00000 0.00000 + C 2.63103 4.47273 2.67185 0.02531 -0.01020 0.00014 -1414.31633 774.04060 561.14218 0.00142 0.00000 0.00000 0.00000 + C 3.59879 1.75632 1.79315 -0.02099 0.02159 -0.02615 335.26086 150.47827 864.17963 0.00513 0.00000 0.00000 0.00000 + C 4.44057 2.65493 2.62515 0.00433 -0.00260 0.04091 -151.04479 -89.12659 291.97894 0.00685 0.00000 0.00000 0.00000 + C 3.53867 0.03044 -0.05416 0.01935 -0.03574 0.05060 -1114.21143 311.60751 -1085.45426 -0.01348 0.00000 0.00000 0.00000 + C 4.46348 0.86078 0.94646 0.00508 0.04015 -0.07547 382.40911 562.43749 -262.89182 0.00761 0.00000 0.00000 0.00000 +16 +time= 84.000 (fs) Energy= -92.32641 (Hartree) Temperature= 602.547 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01769 3.55486 3.56424 0.00518 0.04341 -0.03822 537.29039 372.15123 -1091.24420 0.01130 0.00000 0.00000 0.00000 + C 0.88379 4.43789 4.41664 -0.00174 -0.02147 0.04411 1305.73416 -101.40301 232.58002 -0.00750 0.00000 0.00000 0.00000 + C 0.00865 1.75677 1.82649 -0.00293 0.00947 -0.01842 671.88831 -1204.15681 328.04298 -0.00079 0.00000 0.00000 0.00000 + C 0.84972 2.70278 2.68549 0.05237 -0.02626 0.00539 1031.91097 -904.42628 115.40918 -0.00886 0.00000 0.00000 0.00000 + C 1.74033 -0.06768 1.73849 0.05184 0.04013 0.01411 -152.68909 284.50300 -88.15286 -0.00253 0.00000 0.00000 0.00000 + C 2.70727 0.91118 2.66092 -0.05451 -0.02222 0.01095 -309.94219 71.90818 1364.75303 -0.00150 0.00000 0.00000 0.00000 + C 1.81748 1.81693 3.60753 -0.01648 -0.03539 -0.01757 -329.83773 351.53723 -266.24686 0.00091 0.00000 0.00000 0.00000 + C 2.71170 2.61979 4.48870 -0.01970 0.04199 -0.03304 218.49537 -654.93353 -387.79421 0.01265 0.00000 0.00000 0.00000 + C 1.78527 1.77276 0.02957 -0.02502 0.03451 -0.03363 -366.41672 974.50978 -257.44722 -0.00220 0.00000 0.00000 0.00000 + C 2.67374 2.71816 0.85276 0.00815 -0.05159 0.04470 150.15001 -632.66081 603.01992 -0.01090 0.00000 0.00000 0.00000 + C 1.78487 3.58425 1.74357 -0.02079 -0.01789 0.04244 -990.10259 -268.39272 -869.68541 0.00272 0.00000 0.00000 0.00000 + C 2.61835 4.47982 2.67730 0.02855 -0.01783 -0.01162 -1267.75804 708.89316 544.44362 0.00080 0.00000 0.00000 0.00000 + C 3.60118 1.75866 1.80046 -0.02424 0.01518 -0.02668 239.62562 233.88218 731.15823 0.00468 0.00000 0.00000 0.00000 + C 4.43928 2.65396 2.62964 0.00233 0.00618 0.03437 -128.68502 -96.82903 449.49869 0.00722 0.00000 0.00000 0.00000 + C 3.52866 0.03201 -0.06263 0.02322 -0.03497 0.05818 -1001.12135 156.66067 -846.20068 -0.01393 0.00000 0.00000 0.00000 + C 4.46740 0.86787 0.94084 -0.00696 0.03642 -0.07490 391.45790 708.75677 -562.13422 0.00794 0.00000 0.00000 0.00000 +16 +time= 85.000 (fs) Energy= -92.33132 (Hartree) Temperature= 632.509 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01226 3.56024 3.55208 0.00505 0.02974 -0.01685 543.10531 538.40385 -1215.54575 0.00943 0.00000 0.00000 0.00000 + C 0.89641 4.43603 4.42069 -0.01110 -0.01822 0.03450 1261.15859 -185.90007 405.58215 -0.00640 0.00000 0.00000 0.00000 + C 0.01506 1.74546 1.82893 -0.00615 0.01391 -0.01829 640.75002 -1130.74125 243.49158 -0.00187 0.00000 0.00000 0.00000 + C 0.86188 2.69293 2.68683 0.03927 -0.01771 -0.00383 1215.72306 -985.26011 133.99320 -0.00822 0.00000 0.00000 0.00000 + C 1.74096 -0.06328 1.73821 0.05527 0.03169 0.01908 63.15413 439.89882 -28.17629 -0.00267 0.00000 0.00000 0.00000 + C 2.70204 0.91098 2.67462 -0.04812 -0.01892 -0.00432 -522.93991 -20.63451 1369.96166 -0.00069 0.00000 0.00000 0.00000 + C 1.81361 1.81890 3.60422 -0.00980 -0.03766 -0.01187 -387.30350 197.25983 -330.20931 0.00211 0.00000 0.00000 0.00000 + C 2.71302 2.61514 4.48358 -0.01763 0.04565 -0.02718 132.09020 -464.84475 -511.28653 0.01207 0.00000 0.00000 0.00000 + C 1.78069 1.78363 0.02570 -0.02068 0.02754 -0.02219 -457.61668 1087.11886 -387.10964 -0.00109 0.00000 0.00000 0.00000 + C 2.67553 2.70991 0.86044 0.01140 -0.03739 0.03309 179.21311 -824.55029 767.73740 -0.01096 0.00000 0.00000 0.00000 + C 1.77441 3.58091 1.73685 -0.01022 -0.01589 0.04716 -1046.08130 -333.46258 -671.71487 0.00266 0.00000 0.00000 0.00000 + C 2.60721 4.48598 2.68211 0.03071 -0.02433 -0.02182 -1114.65432 615.86563 481.34049 0.00032 0.00000 0.00000 0.00000 + C 3.60253 1.76155 1.80647 -0.02726 0.00865 -0.02630 134.14082 289.07147 601.31193 0.00399 0.00000 0.00000 0.00000 + C 4.43813 2.65327 2.63541 0.00050 0.01486 0.02616 -115.29758 -68.78421 576.54453 0.00732 0.00000 0.00000 0.00000 + C 3.51989 0.03211 -0.06847 0.02596 -0.03268 0.06276 -877.43048 9.74102 -584.75937 -0.01392 0.00000 0.00000 0.00000 + C 4.47092 0.87623 0.93233 -0.01829 0.03057 -0.07008 351.98854 836.81830 -851.16118 0.00793 0.00000 0.00000 0.00000 +16 +time= 86.000 (fs) Energy= -92.33520 (Hartree) Temperature= 656.380 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00677 3.56670 3.53957 0.00598 0.01417 0.00497 549.26907 645.15097 -1251.32742 0.00763 0.00000 0.00000 0.00000 + C 0.90823 4.43348 4.42605 -0.01970 -0.01267 0.02312 1181.99047 -255.12231 535.29428 -0.00511 0.00000 0.00000 0.00000 + C 0.02105 1.73503 1.83055 -0.00875 0.01759 -0.01778 598.58978 -1043.30775 162.28561 -0.00291 0.00000 0.00000 0.00000 + C 0.87531 2.68262 2.68798 0.02439 -0.00833 -0.01269 1343.21459 -1030.73105 114.72775 -0.00726 0.00000 0.00000 0.00000 + C 1.74383 -0.05771 1.73871 0.05605 0.02269 0.02420 287.12421 557.25371 50.40751 -0.00266 0.00000 0.00000 0.00000 + C 2.69499 0.91001 2.68777 -0.04002 -0.01499 -0.01974 -704.73693 -97.19789 1315.20090 -0.00022 0.00000 0.00000 0.00000 + C 1.80944 1.81928 3.60053 -0.00310 -0.03816 -0.00646 -416.51287 38.36308 -369.67098 0.00297 0.00000 0.00000 0.00000 + C 2.71359 2.61248 4.47750 -0.01467 0.04720 -0.02038 56.89207 -266.02814 -608.27672 0.01107 0.00000 0.00000 0.00000 + C 1.77540 1.79533 0.02103 -0.01498 0.01818 -0.00958 -529.29383 1170.02016 -467.12286 -0.00007 0.00000 0.00000 0.00000 + C 2.67774 2.70037 0.86926 0.01287 -0.02190 0.02090 221.13094 -954.63790 881.87606 -0.01018 0.00000 0.00000 0.00000 + C 1.76382 3.57702 1.73224 0.00058 -0.01352 0.04862 -1059.10731 -389.17559 -461.17061 0.00250 0.00000 0.00000 0.00000 + C 2.59762 4.49098 2.68590 0.03188 -0.02944 -0.02981 -958.92064 500.00512 379.27934 -0.00001 0.00000 0.00000 0.00000 + C 3.60272 1.76471 1.81125 -0.02950 0.00258 -0.02534 19.58341 316.56315 477.74256 0.00310 0.00000 0.00000 0.00000 + C 4.43703 2.65321 2.64208 -0.00133 0.02282 0.01685 -109.86034 -6.24895 667.59387 0.00716 0.00000 0.00000 0.00000 + C 3.51241 0.03087 -0.07160 0.02752 -0.02879 0.06417 -747.50147 -123.76570 -312.94957 -0.01341 0.00000 0.00000 0.00000 + C 4.47360 0.88562 0.92119 -0.02825 0.02247 -0.06118 268.13885 938.85908 -1113.88971 0.00741 0.00000 0.00000 0.00000 +16 +time= 87.000 (fs) Energy= -92.33731 (Hartree) Temperature= 662.376 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00117 3.57356 3.52758 0.00763 -0.00188 0.02553 559.93350 686.58266 -1199.13154 0.00593 0.00000 0.00000 0.00000 + C 0.91894 4.43047 4.43221 -0.02725 -0.00560 0.01104 1071.71322 -300.31205 616.06688 -0.00359 0.00000 0.00000 0.00000 + C 0.02652 1.72558 1.83141 -0.01078 0.02045 -0.01721 547.87730 -944.90731 85.60056 -0.00395 0.00000 0.00000 0.00000 + C 0.88940 2.67224 2.68858 0.00850 0.00116 -0.02043 1408.79686 -1038.42557 60.05639 -0.00615 0.00000 0.00000 0.00000 + C 1.74892 -0.05135 1.74019 0.05414 0.01377 0.02878 508.87129 635.68004 147.94517 -0.00263 0.00000 0.00000 0.00000 + C 2.68649 0.90845 2.69978 -0.03064 -0.01103 -0.03414 -849.87320 -155.88149 1201.13753 -0.00031 0.00000 0.00000 0.00000 + C 1.80526 1.81810 3.59666 0.00338 -0.03662 -0.00178 -418.27458 -118.36172 -386.59126 0.00379 0.00000 0.00000 0.00000 + C 2.71354 2.61181 4.47074 -0.01107 0.04654 -0.01278 -4.18033 -66.56512 -675.93236 0.00972 0.00000 0.00000 0.00000 + C 1.76963 1.80748 0.01608 -0.00807 0.00700 0.00311 -576.69736 1214.44955 -494.30665 0.00084 0.00000 0.00000 0.00000 + C 2.68043 2.69017 0.87871 0.01244 -0.00617 0.00904 268.31721 -1019.69780 944.76534 -0.00858 0.00000 0.00000 0.00000 + C 1.75353 3.57268 1.72973 0.01114 -0.01061 0.04676 -1029.49329 -434.41067 -250.93791 0.00234 0.00000 0.00000 0.00000 + C 2.58958 4.49465 2.68838 0.03199 -0.03308 -0.03511 -804.10435 367.13706 247.98004 -0.00015 0.00000 0.00000 0.00000 + C 3.60171 1.76790 1.81487 -0.03067 -0.00252 -0.02399 -101.06206 319.05040 362.17644 0.00219 0.00000 0.00000 0.00000 + C 4.43591 2.65408 2.64928 -0.00325 0.02949 0.00714 -112.21447 87.07747 719.37973 0.00679 0.00000 0.00000 0.00000 + C 3.50625 0.02849 -0.07203 0.02787 -0.02334 0.06241 -615.85120 -238.11907 -42.98955 -0.01244 0.00000 0.00000 0.00000 + C 4.47506 0.89569 0.90784 -0.03647 0.01230 -0.04863 146.24146 1006.70363 -1335.21879 0.00621 0.00000 0.00000 0.00000 +16 +time= 88.000 (fs) Energy= -92.33743 (Hartree) Temperature= 645.284 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00461 3.58019 3.51692 0.00951 -0.01702 0.04330 578.00977 662.55431 -1066.15931 0.00435 0.00000 0.00000 0.00000 + C 0.92829 4.42731 4.43867 -0.03330 0.00208 -0.00059 935.10249 -315.98642 646.52837 -0.00187 0.00000 0.00000 0.00000 + C 0.03143 1.71719 1.83154 -0.01231 0.02265 -0.01677 491.05865 -838.77063 13.31051 -0.00497 0.00000 0.00000 0.00000 + C 0.90350 2.66215 2.68833 -0.00744 0.01011 -0.02647 1410.19158 -1008.85674 -24.78472 -0.00508 0.00000 0.00000 0.00000 + C 1.75610 -0.04458 1.74281 0.04966 0.00560 0.03213 718.17097 676.78370 262.04375 -0.00265 0.00000 0.00000 0.00000 + C 2.67695 0.90647 2.71011 -0.02008 -0.00763 -0.04634 -954.48003 -197.18753 1033.07271 -0.00103 0.00000 0.00000 0.00000 + C 1.80132 1.81545 3.59282 0.00924 -0.03290 0.00170 -394.19354 -265.09547 -384.55291 0.00484 0.00000 0.00000 0.00000 + C 2.71305 2.61307 4.46362 -0.00712 0.04362 -0.00449 -49.01013 125.18534 -711.92289 0.00802 0.00000 0.00000 0.00000 + C 1.76367 1.81962 0.01139 -0.00027 -0.00521 0.01493 -595.62687 1214.07471 -469.73736 0.00164 0.00000 0.00000 0.00000 + C 2.68356 2.67996 0.88830 0.01019 0.00887 -0.00181 313.00104 -1020.54751 959.21230 -0.00635 0.00000 0.00000 0.00000 + C 1.74394 3.56800 1.72919 0.02108 -0.00713 0.04193 -959.14396 -467.33154 -53.87334 0.00241 0.00000 0.00000 0.00000 + C 2.58304 4.49689 2.68937 0.03118 -0.03527 -0.03757 -653.92617 223.25283 98.67940 -0.00016 0.00000 0.00000 0.00000 + C 3.59947 1.77092 1.81743 -0.03060 -0.00634 -0.02240 -223.65327 301.19612 255.59450 0.00146 0.00000 0.00000 0.00000 + C 4.43468 2.65614 2.65659 -0.00518 0.03439 -0.00229 -122.54246 205.50447 731.43845 0.00627 0.00000 0.00000 0.00000 + C 3.50138 0.02521 -0.06990 0.02729 -0.01650 0.05761 -486.99430 -327.73818 213.07327 -0.01107 0.00000 0.00000 0.00000 + C 4.47500 0.90602 0.89282 -0.04284 0.00041 -0.03309 -5.96376 1032.96254 -1501.92273 0.00419 0.00000 0.00000 0.00000 +16 +time= 89.000 (fs) Energy= -92.33583 (Hartree) Temperature= 606.648 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01065 3.58597 3.50826 0.01098 -0.03005 0.05721 604.31082 578.35407 -865.39819 0.00279 0.00000 0.00000 0.00000 + C 0.93608 4.42431 4.44497 -0.03747 0.00950 -0.01079 778.45312 -300.41566 629.84539 -0.00013 0.00000 0.00000 0.00000 + C 0.03574 1.70992 1.83098 -0.01343 0.02435 -0.01663 430.09334 -727.50679 -55.49523 -0.00585 0.00000 0.00000 0.00000 + C 0.91699 2.65270 2.68701 -0.02259 0.01789 -0.03030 1348.73373 -945.07239 -132.40147 -0.00414 0.00000 0.00000 0.00000 + C 1.76516 -0.03774 1.74669 0.04264 -0.00140 0.03366 905.56011 684.73238 387.64078 -0.00269 0.00000 0.00000 0.00000 + C 2.66679 0.90424 2.71832 -0.00842 -0.00525 -0.05544 -1015.15707 -223.92111 820.73159 -0.00225 0.00000 0.00000 0.00000 + C 1.79784 1.81151 3.58913 0.01413 -0.02706 0.00364 -347.42619 -393.68297 -369.00449 0.00610 0.00000 0.00000 0.00000 + C 2.71229 2.61607 4.45648 -0.00312 0.03853 0.00431 -76.77791 300.82777 -714.44859 0.00599 0.00000 0.00000 0.00000 + C 1.75784 1.83127 0.00741 0.00784 -0.01754 0.02492 -583.26186 1165.89618 -398.21624 0.00228 0.00000 0.00000 0.00000 + C 2.68704 2.67035 0.89761 0.00647 0.02252 -0.01138 347.98587 -961.57278 930.59338 -0.00361 0.00000 0.00000 0.00000 + C 1.73542 3.56314 1.73038 0.02998 -0.00317 0.03469 -851.40562 -486.04374 118.81555 0.00277 0.00000 0.00000 0.00000 + C 2.57792 4.49763 2.68880 0.02958 -0.03602 -0.03724 -511.69221 74.15084 -57.06602 -0.00010 0.00000 0.00000 0.00000 + C 3.59604 1.77360 1.81901 -0.02925 -0.00882 -0.02067 -343.55304 268.67049 158.40524 0.00097 0.00000 0.00000 0.00000 + C 4.43327 2.65955 2.66365 -0.00690 0.03710 -0.01078 -140.75158 341.62152 705.89296 0.00569 0.00000 0.00000 0.00000 + C 3.49774 0.02133 -0.06546 0.02581 -0.00851 0.05004 -364.36664 -387.84715 443.97328 -0.00935 0.00000 0.00000 0.00000 + C 4.47319 0.91614 0.87678 -0.04730 -0.01243 -0.01548 -180.74488 1011.80936 -1603.86794 0.00153 0.00000 0.00000 0.00000 +16 +time= 90.000 (fs) Energy= -92.33312 (Hartree) Temperature= 553.246 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01703 3.59041 3.50213 0.01135 -0.04022 0.06674 637.22636 443.72643 -613.63567 0.00105 0.00000 0.00000 0.00000 + C 0.94217 4.42176 4.45070 -0.03936 0.01579 -0.01889 609.55620 -255.35826 572.96021 0.00152 0.00000 0.00000 0.00000 + C 0.03940 1.70379 1.82976 -0.01431 0.02562 -0.01679 366.68381 -612.96950 -122.34641 -0.00653 0.00000 0.00000 0.00000 + C 0.92928 2.64417 2.68447 -0.03599 0.02402 -0.03151 1229.13974 -852.55489 -253.64213 -0.00318 0.00000 0.00000 0.00000 + C 1.77578 -0.03108 1.75186 0.03322 -0.00684 0.03284 1061.93788 665.17500 517.58224 -0.00279 0.00000 0.00000 0.00000 + C 2.65651 0.90183 2.72409 0.00426 -0.00407 -0.06082 -1028.74312 -240.77612 577.23782 -0.00356 0.00000 0.00000 0.00000 + C 1.79502 1.80655 3.58566 0.01763 -0.01939 0.00392 -282.28035 -496.32920 -346.53815 0.00740 0.00000 0.00000 0.00000 + C 2.71141 2.62060 4.44965 0.00067 0.03149 0.01334 -87.72467 452.50483 -682.24817 0.00383 0.00000 0.00000 0.00000 + C 1.75245 1.84198 0.00452 0.01559 -0.02900 0.03232 -539.07246 1070.50384 -288.08058 0.00265 0.00000 0.00000 0.00000 + C 2.69071 2.66185 0.90626 0.00188 0.03425 -0.01939 367.66770 -849.76728 865.18127 -0.00053 0.00000 0.00000 0.00000 + C 1.72831 3.55825 1.73297 0.03757 0.00109 0.02577 -711.13414 -489.04675 258.42205 0.00326 0.00000 0.00000 0.00000 + C 2.57412 4.49688 2.68671 0.02742 -0.03542 -0.03435 -379.95244 -74.69528 -208.24925 -0.00003 0.00000 0.00000 0.00000 + C 3.59148 1.77587 1.81972 -0.02683 -0.01004 -0.01889 -455.99902 227.20773 70.65315 0.00052 0.00000 0.00000 0.00000 + C 4.43162 2.66442 2.67013 -0.00799 0.03741 -0.01757 -165.85458 486.59173 647.48316 0.00512 0.00000 0.00000 0.00000 + C 3.49523 0.01718 -0.05906 0.02369 0.00018 0.04007 -251.07019 -414.69736 639.80669 -0.00738 0.00000 0.00000 0.00000 + C 4.46949 0.92554 0.86043 -0.04974 -0.02530 0.00318 -370.38075 940.48510 -1634.58621 -0.00135 0.00000 0.00000 0.00000 +16 +time= 91.000 (fs) Energy= -92.33004 (Hartree) Temperature= 494.635 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02375 3.59312 3.49884 0.01020 -0.04719 0.07168 672.35520 270.97480 -329.02273 -0.00102 0.00000 0.00000 0.00000 + C 0.94655 4.41990 4.45555 -0.03886 0.02046 -0.02439 437.46098 -185.90854 485.15194 0.00304 0.00000 0.00000 0.00000 + C 0.04242 1.69882 1.82787 -0.01507 0.02660 -0.01729 301.62921 -496.74588 -188.89977 -0.00691 0.00000 0.00000 0.00000 + C 0.93987 2.63679 2.68069 -0.04675 0.02820 -0.03000 1059.56127 -738.53012 -378.12922 -0.00211 0.00000 0.00000 0.00000 + C 1.78757 -0.02483 1.75829 0.02156 -0.01075 0.02947 1178.95430 625.16344 642.69298 -0.00290 0.00000 0.00000 0.00000 + C 2.64658 0.89930 2.72727 0.01781 -0.00391 -0.06216 -992.32087 -252.95331 317.58172 -0.00458 0.00000 0.00000 0.00000 + C 1.79297 1.80088 3.58242 0.01941 -0.01050 0.00266 -204.67239 -566.61350 -324.15400 0.00860 0.00000 0.00000 0.00000 + C 2.71058 2.62633 4.44350 0.00399 0.02284 0.02231 -83.15839 573.40598 -615.18135 0.00175 0.00000 0.00000 0.00000 + C 1.74780 1.85130 0.00302 0.02216 -0.03878 0.03664 -465.15001 932.30577 -150.40469 0.00265 0.00000 0.00000 0.00000 + C 2.69440 2.65491 0.91396 -0.00303 0.04364 -0.02581 368.91345 -693.88170 769.99948 0.00270 0.00000 0.00000 0.00000 + C 1.72287 3.55350 1.73656 0.04342 0.00539 0.01583 -544.01747 -475.56315 359.29266 0.00361 0.00000 0.00000 0.00000 + C 2.57152 4.49470 2.68326 0.02498 -0.03362 -0.02930 -260.44445 -218.32177 -345.16555 -0.00003 0.00000 0.00000 0.00000 + C 3.58590 1.77770 1.81964 -0.02355 -0.01010 -0.01719 -557.38436 182.04329 -8.01161 -0.00008 0.00000 0.00000 0.00000 + C 4.42966 2.67073 2.67576 -0.00816 0.03519 -0.02226 -195.32880 631.11365 563.70389 0.00452 0.00000 0.00000 0.00000 + C 3.49374 0.01312 -0.05114 0.02104 0.00909 0.02823 -149.20577 -406.30603 792.32330 -0.00517 0.00000 0.00000 0.00000 + C 4.46382 0.93374 0.84451 -0.04998 -0.03709 0.02175 -567.19190 819.81709 -1591.77704 -0.00408 0.00000 0.00000 0.00000 +16 +time= 92.000 (fs) Energy= -92.32730 (Hartree) Temperature= 440.440 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03079 3.59385 3.49854 0.00742 -0.05093 0.07219 703.76258 73.25655 -29.85525 -0.00330 0.00000 0.00000 0.00000 + C 0.94926 4.41891 4.45933 -0.03591 0.02318 -0.02714 271.36825 -98.88887 377.39568 0.00436 0.00000 0.00000 0.00000 + C 0.04477 1.69503 1.82530 -0.01589 0.02739 -0.01802 235.26629 -379.62654 -256.86479 -0.00703 0.00000 0.00000 0.00000 + C 0.94838 2.63068 2.67574 -0.05437 0.03023 -0.02585 851.23912 -611.05608 -495.25853 -0.00102 0.00000 0.00000 0.00000 + C 1.80006 -0.01912 1.76582 0.00818 -0.01316 0.02360 1248.95781 571.30385 753.35549 -0.00290 0.00000 0.00000 0.00000 + C 2.63755 0.89665 2.72784 0.03181 -0.00434 -0.05945 -903.36742 -264.84531 57.55882 -0.00511 0.00000 0.00000 0.00000 + C 1.79176 1.79488 3.57934 0.01917 -0.00129 0.00015 -121.59710 -600.60025 -308.15839 0.00944 0.00000 0.00000 0.00000 + C 2.70992 2.63291 4.43836 0.00666 0.01310 0.03070 -65.24486 658.16811 -513.99314 -0.00010 0.00000 0.00000 0.00000 + C 1.74413 1.85889 0.00304 0.02697 -0.04615 0.03758 -366.66447 758.60763 2.21755 0.00228 0.00000 0.00000 0.00000 + C 2.69791 2.64987 0.92048 -0.00789 0.05040 -0.03052 350.84072 -503.77312 651.92920 0.00579 0.00000 0.00000 0.00000 + C 1.71930 3.54904 1.74075 0.04724 0.00953 0.00565 -357.09763 -445.79355 418.50894 0.00398 0.00000 0.00000 0.00000 + C 2.56998 4.49117 2.67866 0.02255 -0.03063 -0.02254 -153.66084 -352.63348 -459.94183 -0.00017 0.00000 0.00000 0.00000 + C 3.57946 1.77907 1.81885 -0.01963 -0.00924 -0.01562 -644.95797 137.88501 -78.44044 -0.00060 0.00000 0.00000 0.00000 + C 4.42741 2.67839 2.68040 -0.00704 0.03043 -0.02447 -225.50316 765.60438 463.44436 0.00380 0.00000 0.00000 0.00000 + C 3.49313 0.00950 -0.04219 0.01800 0.01765 0.01518 -60.34306 -362.44606 895.52384 -0.00278 0.00000 0.00000 0.00000 + C 4.45619 0.94029 0.82974 -0.04786 -0.04671 0.03901 -762.99825 654.83774 -1477.42151 -0.00662 0.00000 0.00000 0.00000 +16 +time= 93.000 (fs) Energy= -92.32545 (Hartree) Temperature= 398.431 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03804 3.59248 3.50121 0.00308 -0.05170 0.06866 725.09072 -136.75339 266.91659 -0.00561 0.00000 0.00000 0.00000 + C 0.95047 4.41889 4.46193 -0.03082 0.02397 -0.02731 120.44509 -2.22373 260.82531 0.00531 0.00000 0.00000 0.00000 + C 0.04644 1.69241 1.82203 -0.01684 0.02801 -0.01888 167.05396 -261.98095 -327.59889 -0.00692 0.00000 0.00000 0.00000 + C 0.95455 2.62589 2.66979 -0.05859 0.03033 -0.01951 616.84903 -478.70252 -595.01680 -0.00005 0.00000 0.00000 0.00000 + C 1.81272 -0.01402 1.77422 -0.00637 -0.01449 0.01548 1266.24976 509.86586 840.23800 -0.00258 0.00000 0.00000 0.00000 + C 2.62994 0.89386 2.72597 0.04558 -0.00486 -0.05301 -760.64991 -279.05023 -187.50359 -0.00496 0.00000 0.00000 0.00000 + C 1.79135 1.78890 3.57630 0.01693 0.00738 -0.00306 -41.11750 -597.82480 -303.58828 0.00980 0.00000 0.00000 0.00000 + C 2.70956 2.63995 4.43455 0.00852 0.00286 0.03804 -36.87342 703.42886 -381.22218 -0.00165 0.00000 0.00000 0.00000 + C 1.74162 1.86448 0.00461 0.02960 -0.05071 0.03520 -250.91884 559.18304 156.42972 0.00161 0.00000 0.00000 0.00000 + C 2.70105 2.64697 0.92565 -0.01216 0.05426 -0.03352 313.97527 -289.97191 517.87073 0.00848 0.00000 0.00000 0.00000 + C 1.71772 3.54503 1.74511 0.04865 0.01331 -0.00425 -158.19088 -400.63611 436.07095 0.00445 0.00000 0.00000 0.00000 + C 2.56939 4.48643 2.67320 0.02039 -0.02659 -0.01461 -58.85262 -473.66273 -546.58583 -0.00059 0.00000 0.00000 0.00000 + C 3.57229 1.78006 1.81744 -0.01529 -0.00759 -0.01417 -716.91575 98.23885 -141.68052 -0.00080 0.00000 0.00000 0.00000 + C 4.42490 2.68719 2.68396 -0.00459 0.02339 -0.02424 -251.30674 880.62743 356.69172 0.00279 0.00000 0.00000 0.00000 + C 3.49328 0.00665 -0.03273 0.01464 0.02511 0.00169 14.51771 -285.04773 945.96373 -0.00027 0.00000 0.00000 0.00000 + C 4.44669 0.94483 0.81676 -0.04315 -0.05326 0.05409 -949.35588 454.51005 -1297.81067 -0.00899 0.00000 0.00000 0.00000 +16 +time= 94.000 (fs) Energy= -92.32473 (Hartree) Temperature= 373.188 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04534 3.58900 3.50667 -0.00225 -0.04984 0.06168 730.35674 -347.82851 546.38841 -0.00784 0.00000 0.00000 0.00000 + C 0.95039 4.41985 4.46339 -0.02406 0.02300 -0.02518 -7.47825 96.55935 145.65698 0.00593 0.00000 0.00000 0.00000 + C 0.04740 1.69097 1.81801 -0.01800 0.02851 -0.01960 96.16292 -143.89583 -402.01808 -0.00664 0.00000 0.00000 0.00000 + C 0.95825 2.62240 2.66309 -0.05938 0.02875 -0.01159 369.56349 -348.85056 -669.26237 0.00074 0.00000 0.00000 0.00000 + C 1.82499 -0.00957 1.78317 -0.02124 -0.01516 0.00571 1227.05875 445.15424 895.03442 -0.00204 0.00000 0.00000 0.00000 + C 2.62429 0.89090 2.72193 0.05835 -0.00488 -0.04327 -565.20424 -296.00322 -403.76640 -0.00399 0.00000 0.00000 0.00000 + C 1.79164 1.78329 3.57317 0.01282 0.01453 -0.00639 29.03958 -561.12222 -313.18687 0.00970 0.00000 0.00000 0.00000 + C 2.70954 2.64703 4.43234 0.00946 -0.00725 0.04372 -1.32102 708.06584 -220.94896 -0.00286 0.00000 0.00000 0.00000 + C 1.74036 1.86793 0.00760 0.02996 -0.05233 0.02981 -126.47323 344.94257 299.42849 0.00070 0.00000 0.00000 0.00000 + C 2.70366 2.64634 0.92940 -0.01562 0.05509 -0.03483 260.83058 -63.64614 374.49223 0.01064 0.00000 0.00000 0.00000 + C 1.71815 3.54162 1.74925 0.04740 0.01653 -0.01332 43.64392 -341.60983 413.94120 0.00494 0.00000 0.00000 0.00000 + C 2.56965 4.48065 2.66719 0.01872 -0.02153 -0.00604 25.73446 -577.99273 -601.17666 -0.00125 0.00000 0.00000 0.00000 + C 3.56456 1.78072 1.81545 -0.01075 -0.00536 -0.01289 -772.25504 66.13297 -198.65077 -0.00068 0.00000 0.00000 0.00000 + C 4.42222 2.69687 2.68650 -0.00098 0.01451 -0.02186 -267.45566 967.86157 253.13494 0.00145 0.00000 0.00000 0.00000 + C 3.49402 0.00486 -0.02330 0.01086 0.03093 -0.01151 74.68418 -178.66184 942.98004 0.00233 0.00000 0.00000 0.00000 + C 4.43552 0.94714 0.80614 -0.03566 -0.05615 0.06611 -1116.88718 230.89434 -1062.04660 -0.01112 0.00000 0.00000 0.00000 +16 +time= 95.000 (fs) Energy= -92.32518 (Hartree) Temperature= 366.099 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05250 3.58350 3.51463 -0.00817 -0.04569 0.05177 715.76891 -550.39464 796.29032 -0.00986 0.00000 0.00000 0.00000 + C 0.94933 4.42176 4.46380 -0.01625 0.02051 -0.02121 -106.44949 190.74574 40.73106 0.00633 0.00000 0.00000 0.00000 + C 0.04762 1.69071 1.81321 -0.01933 0.02878 -0.01995 21.39321 -25.23308 -479.92012 -0.00620 0.00000 0.00000 0.00000 + C 0.95947 2.62013 2.65597 -0.05698 0.02595 -0.00282 122.33458 -227.65977 -712.20155 0.00136 0.00000 0.00000 0.00000 + C 1.83629 -0.00577 1.79229 -0.03538 -0.01535 -0.00495 1130.57932 379.58686 911.80286 -0.00151 0.00000 0.00000 0.00000 + C 2.62109 0.88776 2.71614 0.06914 -0.00400 -0.03100 -320.56877 -313.73903 -579.15206 -0.00224 0.00000 0.00000 0.00000 + C 1.79245 1.77832 3.56980 0.00729 0.01952 -0.00915 81.74191 -496.94592 -337.33431 0.00917 0.00000 0.00000 0.00000 + C 2.70992 2.65376 4.43195 0.00943 -0.01653 0.04715 37.76310 673.13754 -39.35040 -0.00378 0.00000 0.00000 0.00000 + C 1.74034 1.86920 0.01180 0.02829 -0.05114 0.02192 -2.01650 126.98467 419.84417 -0.00037 0.00000 0.00000 0.00000 + C 2.70560 2.64798 0.93168 -0.01814 0.05288 -0.03456 194.65681 163.92253 228.10112 0.01219 0.00000 0.00000 0.00000 + C 1.72054 3.53891 1.75280 0.04338 0.01910 -0.02109 238.65451 -270.83810 355.86146 0.00542 0.00000 0.00000 0.00000 + C 2.57068 4.47403 2.66097 0.01774 -0.01556 0.00269 102.74214 -662.24900 -621.73658 -0.00202 0.00000 0.00000 0.00000 + C 3.55646 1.78116 1.81295 -0.00605 -0.00276 -0.01171 -810.72845 43.71717 -250.43191 -0.00032 0.00000 0.00000 0.00000 + C 4.41953 2.70708 2.68811 0.00352 0.00437 -0.01781 -269.41484 1020.63723 161.05051 -0.00014 0.00000 0.00000 0.00000 + C 3.49521 0.00436 -0.01441 0.00671 0.03444 -0.02348 118.96402 -49.74452 888.46009 0.00490 0.00000 0.00000 0.00000 + C 4.42297 0.94712 0.79832 -0.02544 -0.05511 0.07466 -1255.42048 -1.92766 -782.01467 -0.01292 0.00000 0.00000 0.00000 +16 +time= 96.000 (fs) Energy= -92.32663 (Hartree) Temperature= 375.787 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05929 3.57614 3.52470 -0.01405 -0.03952 0.03955 678.96260 -736.33056 1006.22134 -0.01162 0.00000 0.00000 0.00000 + C 0.94760 4.42451 4.46333 -0.00810 0.01683 -0.01589 -172.95070 274.66983 -47.05829 0.00656 0.00000 0.00000 0.00000 + C 0.04703 1.69165 1.80761 -0.02072 0.02876 -0.01965 -58.38188 93.77653 -560.23074 -0.00559 0.00000 0.00000 0.00000 + C 0.95834 2.61893 2.64876 -0.05174 0.02224 0.00595 -113.22287 -119.46065 -720.81092 0.00179 0.00000 0.00000 0.00000 + C 1.84609 -0.00263 1.80116 -0.04778 -0.01534 -0.01552 979.70105 314.74805 887.24787 -0.00108 0.00000 0.00000 0.00000 + C 2.62075 0.88448 2.70909 0.07694 -0.00213 -0.01705 -33.86277 -328.70981 -704.60211 0.00021 0.00000 0.00000 0.00000 + C 1.79357 1.77418 3.56606 0.00096 0.02208 -0.01094 111.51815 -414.09581 -373.71145 0.00825 0.00000 0.00000 0.00000 + C 2.71069 2.65978 4.43350 0.00841 -0.02432 0.04788 76.57837 602.15005 155.23142 -0.00448 0.00000 0.00000 0.00000 + C 1.74149 1.86836 0.01688 0.02502 -0.04745 0.01224 114.77587 -84.38334 508.30032 -0.00145 0.00000 0.00000 0.00000 + C 2.70679 2.65179 0.93253 -0.01975 0.04765 -0.03289 119.03545 381.48812 84.41577 0.01311 0.00000 0.00000 0.00000 + C 1.72471 3.53700 1.75548 0.03663 0.02086 -0.02711 416.63360 -190.68721 267.15510 0.00582 0.00000 0.00000 0.00000 + C 2.57243 4.46680 2.65489 0.01743 -0.00880 0.01102 175.52302 -723.36748 -608.01693 -0.00281 0.00000 0.00000 0.00000 + C 3.54814 1.78148 1.80997 -0.00125 0.00007 -0.01051 -832.05308 32.30398 -297.74473 0.00022 0.00000 0.00000 0.00000 + C 4.41699 2.71742 2.68897 0.00833 -0.00635 -0.01275 -253.63211 1034.31733 86.73955 -0.00197 0.00000 0.00000 0.00000 + C 3.49668 0.00529 -0.00654 0.00221 0.03514 -0.03357 146.16135 92.70104 787.55913 0.00732 0.00000 0.00000 0.00000 + C 4.40942 0.94483 0.79361 -0.01279 -0.05031 0.07957 -1354.78605 -229.12006 -470.69534 -0.01430 0.00000 0.00000 0.00000 +16 +time= 97.000 (fs) Energy= -92.32878 (Hartree) Temperature= 398.944 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06549 3.56715 3.53638 -0.01921 -0.03153 0.02564 620.00390 -898.39029 1168.08370 -0.01310 0.00000 0.00000 0.00000 + C 0.94554 4.42795 4.46220 -0.00031 0.01231 -0.00974 -206.09069 343.97713 -112.71904 0.00663 0.00000 0.00000 0.00000 + C 0.04560 1.69378 1.80120 -0.02198 0.02838 -0.01847 -143.85083 212.59760 -640.70785 -0.00481 0.00000 0.00000 0.00000 + C 0.95507 2.61866 2.64181 -0.04412 0.01805 0.01398 -326.77674 -27.25418 -695.27895 0.00211 0.00000 0.00000 0.00000 + C 1.85390 -0.00012 1.80938 -0.05741 -0.01492 -0.02503 780.97219 251.06755 821.75148 -0.00071 0.00000 0.00000 0.00000 + C 2.62359 0.88111 2.70135 0.08080 0.00049 -0.00257 284.12655 -336.88021 -774.13904 0.00318 0.00000 0.00000 0.00000 + C 1.79472 1.77096 3.56187 -0.00535 0.02215 -0.01143 115.39741 -322.12016 -418.44187 0.00693 0.00000 0.00000 0.00000 + C 2.71180 2.66479 4.43703 0.00627 -0.03020 0.04548 111.28012 500.95352 352.74203 -0.00498 0.00000 0.00000 0.00000 + C 1.74367 1.86555 0.02246 0.02069 -0.04177 0.00148 218.03941 -280.17668 558.07944 -0.00237 0.00000 0.00000 0.00000 + C 2.70717 2.65757 0.93201 -0.02043 0.03961 -0.03002 37.32118 577.96418 -51.68348 0.01341 0.00000 0.00000 0.00000 + C 1.73038 3.53596 1.75702 0.02729 0.02181 -0.03104 567.44117 -104.08796 154.68198 0.00604 0.00000 0.00000 0.00000 + C 2.57491 4.45921 2.64927 0.01777 -0.00143 0.01848 247.36373 -758.52435 -561.69144 -0.00356 0.00000 0.00000 0.00000 + C 3.53978 1.78180 1.80656 0.00364 0.00299 -0.00917 -835.94893 32.69038 -340.84067 0.00090 0.00000 0.00000 0.00000 + C 4.41480 2.72749 2.68931 0.01294 -0.01694 -0.00737 -218.79692 1006.76746 33.87018 -0.00406 0.00000 0.00000 0.00000 + C 3.49823 0.00767 -0.00006 -0.00254 0.03282 -0.04104 155.14297 237.91731 647.65666 0.00951 0.00000 0.00000 0.00000 + C 4.39537 0.94047 0.79220 0.00176 -0.04227 0.08082 -1405.62453 -436.50131 -141.36314 -0.01511 0.00000 0.00000 0.00000 +16 +time= 98.000 (fs) Energy= -92.33123 (Hartree) Temperature= 431.048 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07090 3.55685 3.54913 -0.02312 -0.02186 0.01075 541.45480 -1030.02903 1275.84064 -0.01434 0.00000 0.00000 0.00000 + C 0.94346 4.43190 4.46067 0.00646 0.00708 -0.00326 -207.63297 395.50788 -153.18422 0.00649 0.00000 0.00000 0.00000 + C 0.04325 1.69708 1.79402 -0.02282 0.02747 -0.01607 -234.93547 330.44881 -718.03916 -0.00386 0.00000 0.00000 0.00000 + C 0.94997 2.61913 2.63543 -0.03477 0.01366 0.02068 -509.74142 47.49869 -638.45509 0.00228 0.00000 0.00000 0.00000 + C 1.85935 0.00178 1.81658 -0.06346 -0.01395 -0.03256 544.60532 189.82514 719.38712 -0.00031 0.00000 0.00000 0.00000 + C 2.62978 0.87775 2.69349 0.08011 0.00334 0.01145 618.89973 -335.23520 -785.89371 0.00635 0.00000 0.00000 0.00000 + C 1.79566 1.76865 3.55721 -0.01088 0.02012 -0.01046 93.47325 -230.83681 -466.32158 0.00532 0.00000 0.00000 0.00000 + C 2.71317 2.66856 4.44244 0.00296 -0.03375 0.03982 137.41451 376.83890 541.43603 -0.00532 0.00000 0.00000 0.00000 + C 1.74671 1.86102 0.02811 0.01588 -0.03460 -0.00950 303.98970 -453.28299 565.01091 -0.00301 0.00000 0.00000 0.00000 + C 2.70670 2.66500 0.93025 -0.02045 0.02909 -0.02631 -47.10986 742.79306 -175.97322 0.01321 0.00000 0.00000 0.00000 + C 1.73719 3.53582 1.75729 0.01584 0.02193 -0.03255 681.22571 -13.87727 26.47160 0.00601 0.00000 0.00000 0.00000 + C 2.57812 4.45156 2.64441 0.01857 0.00632 0.02456 321.30837 -765.39488 -486.03737 -0.00418 0.00000 0.00000 0.00000 + C 3.53156 1.78226 1.80277 0.00868 0.00588 -0.00749 -822.03258 45.22894 -379.27495 0.00165 0.00000 0.00000 0.00000 + C 4.41315 2.73687 2.68935 0.01686 -0.02689 -0.00234 -165.52525 938.23558 3.43790 -0.00636 0.00000 0.00000 0.00000 + C 3.49968 0.01141 0.00473 -0.00722 0.02751 -0.04548 144.90096 374.18658 478.76710 0.01138 0.00000 0.00000 0.00000 + C 4.38136 0.93435 0.79413 0.01735 -0.03159 0.07856 -1400.29480 -611.90740 192.82801 -0.01530 0.00000 0.00000 0.00000 +16 +time= 99.000 (fs) Energy= -92.33353 (Hartree) Temperature= 466.784 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07538 3.54560 3.56239 -0.02534 -0.01084 -0.00434 447.90670 -1124.84784 1325.76542 -0.01538 0.00000 0.00000 0.00000 + C 0.94164 4.43617 4.45900 0.01170 0.00145 0.00303 -181.71815 426.53895 -167.28543 0.00623 0.00000 0.00000 0.00000 + C 0.03994 1.70154 1.78614 -0.02278 0.02581 -0.01232 -330.44890 445.69983 -787.54679 -0.00273 0.00000 0.00000 0.00000 + C 0.94342 2.62018 2.62987 -0.02428 0.00925 0.02565 -655.91237 104.35101 -555.37967 0.00230 0.00000 0.00000 0.00000 + C 1.86219 0.00311 1.82245 -0.06533 -0.01218 -0.03740 283.95845 132.89547 587.53057 0.00004 0.00000 0.00000 0.00000 + C 2.63931 0.87453 2.68608 0.07441 0.00579 0.02384 953.40589 -322.73803 -741.66812 0.00930 0.00000 0.00000 0.00000 + C 1.79615 1.76716 3.55210 -0.01491 0.01644 -0.00791 48.79574 -148.37698 -511.56455 0.00365 0.00000 0.00000 0.00000 + C 2.71468 2.67095 4.44953 -0.00177 -0.03485 0.03091 150.25075 238.64438 708.71213 -0.00553 0.00000 0.00000 0.00000 + C 1.75042 1.85504 0.03339 0.01109 -0.02640 -0.02008 371.03414 -598.44809 528.06813 -0.00337 0.00000 0.00000 0.00000 + C 2.70538 2.67366 0.92739 -0.01994 0.01653 -0.02203 -132.02911 866.48686 -285.64068 0.01270 0.00000 0.00000 0.00000 + C 1.74469 3.53659 1.75620 0.00286 0.02144 -0.03149 749.68636 76.99579 -108.23928 0.00571 0.00000 0.00000 0.00000 + C 2.58212 4.44414 2.64055 0.01936 0.01414 0.02883 399.60334 -742.31683 -386.26918 -0.00464 0.00000 0.00000 0.00000 + C 3.52366 1.78296 1.79865 0.01394 0.00861 -0.00542 -789.48283 69.82522 -411.85021 0.00242 0.00000 0.00000 0.00000 + C 4.41218 2.74518 2.68928 0.01959 -0.03563 0.00182 -96.37771 830.79244 -6.17337 -0.00862 0.00000 0.00000 0.00000 + C 3.50083 0.01631 0.00765 -0.01128 0.01961 -0.04655 115.59023 489.78585 292.36622 0.01286 0.00000 0.00000 0.00000 + C 4.36802 0.92690 0.79932 0.03288 -0.01920 0.07289 -1334.26252 -745.28803 519.17480 -0.01494 0.00000 0.00000 0.00000 +16 +time= 100.000 (fs) Energy= -92.33525 (Hartree) Temperature= 500.483 (Given Temp.= 999.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07884 3.53383 3.57556 -0.02549 0.00117 -0.01892 345.76906 -1177.39214 1316.84008 -0.01623 0.00000 0.00000 0.00000 + C 0.94030 4.44052 4.45744 0.01498 -0.00435 0.00870 -134.44246 435.42919 -155.68676 0.00584 0.00000 0.00000 0.00000 + C 0.03567 1.70710 1.77770 -0.02151 0.02319 -0.00695 -427.21752 555.77556 -843.83338 -0.00143 0.00000 0.00000 0.00000 + C 0.93580 2.62161 2.62535 -0.01342 0.00493 0.02864 -761.12692 143.42439 -452.55323 0.00221 0.00000 0.00000 0.00000 + C 1.86233 0.00394 1.82682 -0.06271 -0.00951 -0.03915 14.78339 83.27250 436.47369 0.00023 0.00000 0.00000 0.00000 + C 2.65200 0.87152 2.67960 0.06367 0.00736 0.03388 1268.47554 -300.88544 -647.61995 0.01165 0.00000 0.00000 0.00000 + C 1.79602 1.76635 3.54662 -0.01702 0.01160 -0.00393 -12.79785 -81.16804 -547.66928 0.00220 0.00000 0.00000 0.00000 + C 2.71611 2.67190 4.45795 -0.00796 -0.03347 0.01901 143.87360 95.69376 841.86414 -0.00560 0.00000 0.00000 0.00000 + C 1.75461 1.84792 0.03788 0.00669 -0.01769 -0.02963 419.47934 -712.00259 448.46930 -0.00354 0.00000 0.00000 0.00000 + C 2.70322 2.68307 0.92360 -0.01918 0.00264 -0.01749 -215.69019 940.93379 -378.80573 0.01212 0.00000 0.00000 0.00000 + C 1.75236 3.53826 1.75381 -0.01069 0.02047 -0.02783 766.57032 166.48921 -239.43376 0.00510 0.00000 0.00000 0.00000 + C 2.58694 4.43725 2.63786 0.01976 0.02178 0.03092 482.57330 -688.65912 -269.12999 -0.00483 0.00000 0.00000 0.00000 + C 3.51629 1.78402 1.79428 0.01939 0.01107 -0.00266 -737.04482 106.02324 -436.95985 0.00312 0.00000 0.00000 0.00000 + C 4.41202 2.75206 2.68930 0.02091 -0.04283 0.00468 -15.81402 688.58549 1.46437 -0.01055 0.00000 0.00000 0.00000 + C 3.50153 0.02205 0.00867 -0.01408 0.00979 -0.04403 69.50706 574.43757 101.35545 0.01383 0.00000 0.00000 0.00000 + C 4.35595 0.91860 0.80757 0.04721 -0.00609 0.06399 -1206.89784 -829.95736 825.22492 -0.01413 0.00000 0.00000 0.00000 +16 +time= 101.000 (fs) Energy= -92.33596 (Hartree) Temperature= 526.417 (Given Temp.= 998.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08127 3.52200 3.58807 -0.02360 0.01368 -0.03220 242.93017 -1183.32532 1250.53637 -0.01676 0.00000 0.00000 0.00000 + C 0.93956 4.44473 4.45623 0.01616 -0.01003 0.01333 -73.59973 421.33555 -120.76927 0.00524 0.00000 0.00000 0.00000 + C 0.03046 1.71367 1.76890 -0.01867 0.01946 -0.00002 -520.62474 657.18822 -880.24827 -0.00004 0.00000 0.00000 0.00000 + C 0.92756 2.62326 2.62197 -0.00287 0.00096 0.02963 -823.98772 165.19705 -337.55602 0.00211 0.00000 0.00000 0.00000 + C 1.85988 0.00439 1.82960 -0.05575 -0.00603 -0.03769 -245.69747 44.51261 278.08383 0.00030 0.00000 0.00000 0.00000 + C 2.66744 0.86879 2.67447 0.04844 0.00790 0.04105 1544.41741 -273.08114 -512.61500 0.01307 0.00000 0.00000 0.00000 + C 1.79518 1.76601 3.54093 -0.01707 0.00617 0.00142 -83.73445 -33.74798 -568.82147 0.00118 0.00000 0.00000 0.00000 + C 2.71723 2.67148 4.46723 -0.01564 -0.02968 0.00467 111.97465 -42.46019 928.74105 -0.00542 0.00000 0.00000 0.00000 + C 1.75912 1.84000 0.04118 0.00291 -0.00904 -0.03761 450.98671 -792.03364 329.69152 -0.00358 0.00000 0.00000 0.00000 + C 2.70024 2.69268 0.91906 -0.01834 -0.01188 -0.01309 -297.48706 960.49052 -454.72130 0.01153 0.00000 0.00000 0.00000 + C 1.75965 3.54079 1.75024 -0.02385 0.01912 -0.02164 729.04713 253.00473 -357.00252 0.00415 0.00000 0.00000 0.00000 + C 2.59263 4.43120 2.63643 0.01918 0.02885 0.03056 568.93148 -604.52105 -142.97175 -0.00474 0.00000 0.00000 0.00000 + C 3.50966 1.78555 1.78976 0.02497 0.01312 0.00075 -663.40322 152.95794 -451.81594 0.00379 0.00000 0.00000 0.00000 + C 4.41273 2.75723 2.68951 0.02057 -0.04824 0.00615 70.74014 516.99896 21.11462 -0.01193 0.00000 0.00000 0.00000 + C 3.50164 0.02826 0.00786 -0.01496 -0.00113 -0.03800 11.50912 620.35239 -80.40945 0.01410 0.00000 0.00000 0.00000 + C 4.34573 0.90997 0.81856 0.05922 0.00685 0.05198 -1022.00243 -862.86866 1098.76361 -0.01299 0.00000 0.00000 0.00000 +16 +time= 102.000 (fs) Energy= -92.33533 (Hartree) Temperature= 539.540 (Given Temp.= 997.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08274 3.51060 3.59938 -0.01993 0.02606 -0.04359 147.37724 -1140.02760 1131.17612 -0.01682 0.00000 0.00000 0.00000 + C 0.93949 4.44858 4.45557 0.01534 -0.01527 0.01657 -7.43489 384.43631 -66.55920 0.00434 0.00000 0.00000 0.00000 + C 0.02442 1.72113 1.76000 -0.01410 0.01445 0.00832 -604.43087 745.60324 -890.21793 0.00126 0.00000 0.00000 0.00000 + C 0.91911 2.62497 2.61979 0.00675 -0.00252 0.02884 -845.56861 171.06078 -218.01138 0.00207 0.00000 0.00000 0.00000 + C 1.85507 0.00459 1.83084 -0.04502 -0.00221 -0.03336 -480.50683 19.92746 124.71181 0.00033 0.00000 0.00000 0.00000 + C 2.68507 0.86635 2.67100 0.02970 0.00757 0.04514 1763.37599 -243.38387 -347.63013 0.01338 0.00000 0.00000 0.00000 + C 1.79362 1.76593 3.53524 -0.01502 0.00047 0.00776 -155.85003 -8.48288 -569.23379 0.00059 0.00000 0.00000 0.00000 + C 2.71771 2.66981 4.47682 -0.02467 -0.02376 -0.01141 48.04666 -166.38759 959.00538 -0.00492 0.00000 0.00000 0.00000 + C 1.76380 1.83161 0.04295 -0.00018 -0.00085 -0.04360 468.07698 -838.73569 177.26708 -0.00349 0.00000 0.00000 0.00000 + C 2.69647 2.70190 0.91392 -0.01746 -0.02604 -0.00905 -377.32475 922.07828 -514.16696 0.01091 0.00000 0.00000 0.00000 + C 1.76603 3.54414 1.74573 -0.03556 0.01756 -0.01329 638.03679 335.39491 -450.89955 0.00286 0.00000 0.00000 0.00000 + C 2.59918 4.42629 2.63625 0.01734 0.03501 0.02760 655.01627 -491.48936 -17.34227 -0.00442 0.00000 0.00000 0.00000 + C 3.50398 1.78764 1.78522 0.03056 0.01466 0.00490 -567.34239 209.24645 -453.69895 0.00446 0.00000 0.00000 0.00000 + C 4.41430 2.76046 2.68998 0.01861 -0.05163 0.00615 156.91832 322.32545 47.11084 -0.01264 0.00000 0.00000 0.00000 + C 3.50113 0.03448 0.00547 -0.01342 -0.01223 -0.02866 -50.74789 622.74288 -239.17813 0.01375 0.00000 0.00000 0.00000 + C 4.33786 0.90152 0.83184 0.06809 0.01880 0.03710 -787.64200 -844.30877 1327.66704 -0.01164 0.00000 0.00000 0.00000 +16 +time= 103.000 (fs) Energy= -92.33328 (Hartree) Temperature= 536.648 (Given Temp.= 996.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08341 3.50012 3.60903 -0.01507 0.03763 -0.05263 66.14676 -1047.19945 965.35141 -0.01652 0.00000 0.00000 0.00000 + C 0.94005 4.45184 4.45558 0.01280 -0.01966 0.01823 56.03611 326.12874 1.66736 0.00321 0.00000 0.00000 0.00000 + C 0.01770 1.72929 1.75132 -0.00784 0.00829 0.01771 -671.67400 815.96887 -867.62171 0.00234 0.00000 0.00000 0.00000 + C 0.91082 2.62660 2.61878 0.01500 -0.00537 0.02648 -829.33137 162.89107 -100.80427 0.00212 0.00000 0.00000 0.00000 + C 1.84833 0.00470 1.83072 -0.03144 0.00135 -0.02677 -674.76111 10.96737 -12.31088 0.00043 0.00000 0.00000 0.00000 + C 2.70418 0.86420 2.66935 0.00874 0.00680 0.04630 1910.90817 -215.23330 -164.32750 0.01257 0.00000 0.00000 0.00000 + C 1.79141 1.76586 3.52979 -0.01130 -0.00515 0.01481 -220.79131 -6.65322 -544.58507 0.00027 0.00000 0.00000 0.00000 + C 2.71717 2.66714 4.48607 -0.03463 -0.01603 -0.02825 -54.25788 -267.57812 924.80636 -0.00401 0.00000 0.00000 0.00000 + C 1.76854 1.82307 0.04293 -0.00267 0.00650 -0.04720 473.48256 -853.77914 -1.63781 -0.00332 0.00000 0.00000 0.00000 + C 2.69192 2.71016 0.90833 -0.01654 -0.03881 -0.00561 -455.44725 826.31143 -558.72572 0.01027 0.00000 0.00000 0.00000 + C 1.77101 3.54827 1.74061 -0.04489 0.01565 -0.00322 498.49056 413.05348 -512.26753 0.00120 0.00000 0.00000 0.00000 + C 2.60654 4.42276 2.63723 0.01399 0.04008 0.02210 735.91825 -352.47933 97.47618 -0.00394 0.00000 0.00000 0.00000 + C 3.49950 1.79037 1.78083 0.03591 0.01541 0.00974 -448.15977 273.10693 -439.36979 0.00517 0.00000 0.00000 0.00000 + C 4.41666 2.76158 2.69072 0.01514 -0.05292 0.00476 236.28433 111.78257 73.49308 -0.01263 0.00000 0.00000 0.00000 + C 3.50006 0.04029 0.00185 -0.00929 -0.02280 -0.01647 -107.56680 580.36307 -361.60059 0.01287 0.00000 0.00000 0.00000 + C 4.33270 0.89375 0.84684 0.07316 0.02917 0.01986 -515.27725 -777.65097 1500.45648 -0.01002 0.00000 0.00000 0.00000 +16 +time= 104.000 (fs) Energy= -92.33004 (Hartree) Temperature= 517.844 (Given Temp.= 995.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08345 3.49105 3.61665 -0.00972 0.04756 -0.05892 4.12429 -907.12252 761.45217 -0.01582 0.00000 0.00000 0.00000 + C 0.94115 4.45433 4.45636 0.00898 -0.02280 0.01817 110.00213 249.34710 77.72015 0.00183 0.00000 0.00000 0.00000 + C 0.01055 1.73792 1.74325 -0.00026 0.00127 0.02743 -715.36023 863.51602 -807.60956 0.00310 0.00000 0.00000 0.00000 + C 0.90301 2.62803 2.61886 0.02162 -0.00726 0.02287 -780.32456 143.06898 7.99543 0.00230 0.00000 0.00000 0.00000 + C 1.84016 0.00487 1.82948 -0.01634 0.00403 -0.01872 -816.82949 16.74937 -124.01754 0.00077 0.00000 0.00000 0.00000 + C 2.72396 0.86230 2.66961 -0.01268 0.00611 0.04469 1977.53578 -190.36180 26.04767 0.01075 0.00000 0.00000 0.00000 + C 1.78870 1.76558 3.52488 -0.00641 -0.01042 0.02210 -271.68408 -28.25914 -491.53141 -0.00001 0.00000 0.00000 0.00000 + C 2.71517 2.66375 4.49429 -0.04473 -0.00705 -0.04473 -199.71013 -338.69634 821.88879 -0.00267 0.00000 0.00000 0.00000 + C 1.77323 1.81467 0.04095 -0.00472 0.01266 -0.04821 469.64604 -840.36222 -198.33786 -0.00304 0.00000 0.00000 0.00000 + C 2.68660 2.71694 0.90242 -0.01532 -0.04924 -0.00286 -531.91733 677.72067 -590.99116 0.00949 0.00000 0.00000 0.00000 + C 1.77420 3.55312 1.73527 -0.05100 0.01320 0.00782 319.06653 484.83797 -533.80591 -0.00070 0.00000 0.00000 0.00000 + C 2.61460 4.42085 2.63914 0.00917 0.04374 0.01445 805.67671 -191.09908 191.17487 -0.00333 0.00000 0.00000 0.00000 + C 3.49644 1.79379 1.77677 0.04083 0.01523 0.01500 -305.91918 341.65018 -405.77008 0.00588 0.00000 0.00000 0.00000 + C 4.41969 2.76051 2.69166 0.01047 -0.05200 0.00222 302.85539 -107.00111 94.52712 -0.01202 0.00000 0.00000 0.00000 + C 3.49858 0.04523 -0.00251 -0.00288 -0.03225 -0.00233 -148.28562 494.55680 -435.97046 0.01158 0.00000 0.00000 0.00000 + C 4.33051 0.88706 0.86291 0.07413 0.03756 0.00108 -218.87624 -668.54488 1607.22778 -0.00812 0.00000 0.00000 0.00000 +16 +time= 105.000 (fs) Energy= -92.32621 (Hartree) Temperature= 488.204 (Given Temp.= 994.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08308 3.48380 3.62194 -0.00470 0.05516 -0.06204 -36.66826 -725.37633 529.55493 -0.01458 0.00000 0.00000 0.00000 + C 0.94264 4.45592 4.45791 0.00433 -0.02446 0.01638 149.19141 158.68299 154.92041 0.00019 0.00000 0.00000 0.00000 + C 0.00325 1.74677 1.73617 0.00795 -0.00617 0.03670 -729.82767 884.51987 -707.95155 0.00353 0.00000 0.00000 0.00000 + C 0.89597 2.62919 2.61990 0.02636 -0.00806 0.01843 -704.71312 115.32413 103.52658 0.00256 0.00000 0.00000 0.00000 + C 1.83115 0.00520 1.82744 -0.00099 0.00537 -0.00998 -900.27295 33.79906 -204.41540 0.00138 0.00000 0.00000 0.00000 + C 2.74356 0.86061 2.67174 -0.03283 0.00596 0.04061 1960.51876 -168.44632 212.96935 0.00809 0.00000 0.00000 0.00000 + C 1.78566 1.76486 3.52079 -0.00087 -0.01507 0.02913 -303.68160 -72.34484 -408.31632 -0.00032 0.00000 0.00000 0.00000 + C 2.71127 2.66001 4.50079 -0.05388 0.00239 -0.05961 -390.27346 -374.38412 650.26756 -0.00092 0.00000 0.00000 0.00000 + C 1.77782 1.80664 0.03692 -0.00645 0.01731 -0.04652 458.25493 -803.00747 -403.11888 -0.00265 0.00000 0.00000 0.00000 + C 2.68054 2.72178 0.89628 -0.01359 -0.05643 -0.00082 -605.85139 484.57560 -613.75608 0.00844 0.00000 0.00000 0.00000 + C 1.77532 3.55861 1.73016 -0.05333 0.00996 0.01916 111.83491 548.70630 -510.96104 -0.00268 0.00000 0.00000 0.00000 + C 2.62318 4.42073 2.64169 0.00327 0.04571 0.00532 858.38030 -12.18779 254.95778 -0.00264 0.00000 0.00000 0.00000 + C 3.49503 1.79790 1.77327 0.04483 0.01393 0.02052 -141.45190 411.34146 -350.62326 0.00660 0.00000 0.00000 0.00000 + C 4.42321 2.75725 2.69272 0.00504 -0.04893 -0.00118 351.76653 -326.00755 105.49075 -0.01096 0.00000 0.00000 0.00000 + C 3.49694 0.04892 -0.00704 0.00493 -0.04007 0.01255 -163.32740 368.94276 -453.68687 0.00998 0.00000 0.00000 0.00000 + C 4.33138 0.88182 0.87933 0.07104 0.04387 -0.01822 86.12089 -524.13776 1641.14204 -0.00600 0.00000 0.00000 0.00000 +16 +time= 106.000 (fs) Energy= -92.32273 (Hartree) Temperature= 457.910 (Given Temp.= 993.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08251 3.47870 3.62475 -0.00071 0.05974 -0.06183 -57.36664 -510.12856 281.27557 -0.01285 0.00000 0.00000 0.00000 + C 0.94434 4.45652 4.46017 -0.00064 -0.02442 0.01300 170.08271 59.68663 226.47049 -0.00156 0.00000 0.00000 0.00000 + C -0.00387 1.75554 1.73047 0.01601 -0.01325 0.04445 -712.05389 877.00454 -569.45850 0.00370 0.00000 0.00000 0.00000 + C 0.88987 2.63003 2.62172 0.02939 -0.00769 0.01353 -609.52757 83.93495 182.55475 0.00275 0.00000 0.00000 0.00000 + C 1.82192 0.00577 1.82493 0.01334 0.00510 -0.00133 -923.42315 56.81684 -250.46559 0.00219 0.00000 0.00000 0.00000 + C 2.76220 0.85914 2.67561 -0.05053 0.00668 0.03440 1863.82512 -147.15416 386.94632 0.00492 0.00000 0.00000 0.00000 + C 1.78252 1.76349 3.51784 0.00470 -0.01886 0.03549 -313.93044 -136.91794 -295.21454 -0.00070 0.00000 0.00000 0.00000 + C 2.70503 2.65628 4.50494 -0.06085 0.01150 -0.07167 -623.75933 -372.30756 414.63373 0.00109 0.00000 0.00000 0.00000 + C 1.78222 1.79916 0.03086 -0.00807 0.02035 -0.04225 440.54384 -747.51312 -605.96453 -0.00218 0.00000 0.00000 0.00000 + C 2.67378 2.72437 0.88998 -0.01113 -0.05971 0.00060 -675.48833 258.79376 -630.03203 0.00707 0.00000 0.00000 0.00000 + C 1.77423 3.56462 1.72574 -0.05164 0.00566 0.02991 -108.92110 601.59343 -441.65492 -0.00449 0.00000 0.00000 0.00000 + C 2.63208 4.42252 2.64451 -0.00314 0.04570 -0.00436 889.57419 178.36722 282.35943 -0.00200 0.00000 0.00000 0.00000 + C 3.49545 1.80268 1.77054 0.04756 0.01138 0.02585 42.61123 477.96165 -272.30136 0.00726 0.00000 0.00000 0.00000 + C 4.42701 2.75187 2.69374 -0.00066 -0.04375 -0.00505 379.83549 -537.32917 102.65024 -0.00961 0.00000 0.00000 0.00000 + C 3.49548 0.05101 -0.01115 0.01306 -0.04596 0.02676 -146.39693 209.09983 -410.80346 0.00810 0.00000 0.00000 0.00000 + C 4.33522 0.87830 0.89531 0.06433 0.04811 -0.03693 384.39481 -351.90835 1599.00438 -0.00370 0.00000 0.00000 0.00000 +16 +time= 107.000 (fs) Energy= -92.32064 (Hartree) Temperature= 440.424 (Given Temp.= 992.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08189 3.47598 3.62504 0.00180 0.06098 -0.05825 -61.94512 -272.33827 29.07057 -0.01075 0.00000 0.00000 0.00000 + C 0.94605 4.45610 4.46303 -0.00552 -0.02270 0.00827 171.10211 -41.21863 285.98011 -0.00318 0.00000 0.00000 0.00000 + C -0.01049 1.76395 1.72650 0.02289 -0.01919 0.04964 -662.01199 841.93102 -396.99170 0.00371 0.00000 0.00000 0.00000 + C 0.88486 2.63056 2.62416 0.03076 -0.00609 0.00855 -501.11166 53.58787 243.26003 0.00288 0.00000 0.00000 0.00000 + C 1.81303 0.00657 1.82231 0.02565 0.00331 0.00663 -889.51229 79.30427 -262.03942 0.00311 0.00000 0.00000 0.00000 + C 2.77916 0.85791 2.68101 -0.06502 0.00828 0.02639 1695.78370 -122.82867 539.75696 0.00158 0.00000 0.00000 0.00000 + C 1.77950 1.76130 3.51630 0.00979 -0.02142 0.04060 -301.89595 -219.15344 -153.80849 -0.00114 0.00000 0.00000 0.00000 + C 2.69610 2.65295 4.50618 -0.06426 0.01931 -0.07964 -893.14146 -333.05629 124.40503 0.00310 0.00000 0.00000 0.00000 + C 1.78639 1.79236 0.02289 -0.00969 0.02171 -0.03552 416.84471 -680.03396 -797.03170 -0.00171 0.00000 0.00000 0.00000 + C 2.66640 2.72452 0.88356 -0.00770 -0.05887 0.00164 -738.09637 14.93153 -642.40626 0.00541 0.00000 0.00000 0.00000 + C 1.77095 3.57101 1.72247 -0.04597 0.00019 0.03933 -327.75121 639.20593 -327.04007 -0.00597 0.00000 0.00000 0.00000 + C 2.64105 4.42625 2.64722 -0.00939 0.04336 -0.01362 897.00362 373.56474 270.56529 -0.00152 0.00000 0.00000 0.00000 + C 3.49788 1.80804 1.76884 0.04866 0.00760 0.03047 242.29637 536.60387 -170.68267 0.00781 0.00000 0.00000 0.00000 + C 4.43087 2.74454 2.69458 -0.00604 -0.03667 -0.00897 385.68617 -733.03736 83.78725 -0.00811 0.00000 0.00000 0.00000 + C 3.49452 0.05123 -0.01424 0.02023 -0.04941 0.03873 -95.44175 21.57425 -308.61563 0.00606 0.00000 0.00000 0.00000 + C 4.34184 0.87671 0.91013 0.05466 0.05035 -0.05387 662.19114 -159.03686 1481.79070 -0.00127 0.00000 0.00000 0.00000 +16 +time= 108.000 (fs) Energy= -92.32074 (Hartree) Temperature= 449.178 (Given Temp.= 991.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08132 3.47573 3.62290 0.00264 0.05868 -0.05150 -56.25671 -24.19857 -214.23385 -0.00832 0.00000 0.00000 0.00000 + C 0.94757 4.45473 4.46631 -0.01001 -0.01941 0.00252 152.22087 -137.55192 327.96988 -0.00462 0.00000 0.00000 0.00000 + C -0.01633 1.77179 1.72451 0.02771 -0.02320 0.05134 -583.61634 783.30845 -199.54810 0.00364 0.00000 0.00000 0.00000 + C 0.88100 2.63086 2.62701 0.03075 -0.00346 0.00395 -385.54693 29.27183 285.33017 0.00297 0.00000 0.00000 0.00000 + C 1.80497 0.00752 1.81990 0.03517 0.00041 0.01330 -805.51484 95.05139 -241.21331 0.00403 0.00000 0.00000 0.00000 + C 2.79383 0.85700 2.68765 -0.07598 0.01056 0.01713 1467.46070 -91.54688 664.26713 -0.00171 0.00000 0.00000 0.00000 + C 1.77681 1.75815 3.51643 0.01393 -0.02256 0.04394 -268.99309 -314.78096 12.14059 -0.00165 0.00000 0.00000 0.00000 + C 2.68425 2.65034 4.50412 -0.06293 0.02494 -0.08247 -1185.82418 -261.04838 -206.01574 0.00478 0.00000 0.00000 0.00000 + C 1.79026 1.78629 0.01322 -0.01133 0.02154 -0.02678 386.92900 -607.04459 -966.70962 -0.00131 0.00000 0.00000 0.00000 + C 2.65851 2.72221 0.87703 -0.00328 -0.05393 0.00258 -789.83434 -231.44668 -652.39348 0.00354 0.00000 0.00000 0.00000 + C 1.76566 3.57758 1.72076 -0.03670 -0.00625 0.04670 -529.07263 656.48480 -170.91345 -0.00700 0.00000 0.00000 0.00000 + C 2.64985 4.43190 2.64942 -0.01460 0.03836 -0.02130 880.85953 564.72451 220.46952 -0.00113 0.00000 0.00000 0.00000 + C 3.50240 1.81387 1.76836 0.04762 0.00277 0.03377 452.19386 582.23765 -47.62063 0.00815 0.00000 0.00000 0.00000 + C 4.43457 2.73548 2.69506 -0.01062 -0.02801 -0.01244 370.21838 -905.94234 48.29433 -0.00645 0.00000 0.00000 0.00000 + C 3.49439 0.04938 -0.01578 0.02541 -0.05001 0.04716 -13.42636 -185.01409 -154.53130 0.00390 0.00000 0.00000 0.00000 + C 4.35092 0.87719 0.92308 0.04285 0.05054 -0.06782 908.20307 47.49577 1294.70786 0.00119 0.00000 0.00000 0.00000 +16 +time= 109.000 (fs) Energy= -92.32328 (Hartree) Temperature= 493.342 (Given Temp.= 990.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08085 3.47794 3.61854 0.00192 0.05302 -0.04208 -46.97884 220.96394 -436.39456 -0.00564 0.00000 0.00000 0.00000 + C 0.94872 4.45250 4.46979 -0.01390 -0.01494 -0.00365 114.45951 -223.17509 347.93274 -0.00582 0.00000 0.00000 0.00000 + C -0.02117 1.77887 1.72461 0.02989 -0.02486 0.04897 -484.32533 708.26463 10.00295 0.00357 0.00000 0.00000 0.00000 + C 0.87833 2.63101 2.63011 0.02955 -0.00009 0.00005 -267.81492 15.34771 310.06610 0.00302 0.00000 0.00000 0.00000 + C 1.79816 0.00851 1.81798 0.04135 -0.00314 0.01820 -681.32189 99.23072 -192.39624 0.00484 0.00000 0.00000 0.00000 + C 2.80574 0.85650 2.69521 -0.08318 0.01322 0.00709 1190.79862 -50.13252 755.16289 -0.00478 0.00000 0.00000 0.00000 + C 1.77463 1.75396 3.51839 0.01676 -0.02198 0.04499 -218.46584 -418.69463 196.73204 -0.00222 0.00000 0.00000 0.00000 + C 2.66941 2.64870 4.49855 -0.05612 0.02795 -0.07943 -1483.98403 -164.18759 -557.81047 0.00585 0.00000 0.00000 0.00000 + C 1.79376 1.78095 0.00215 -0.01296 0.02003 -0.01648 350.37463 -534.41957 -1106.79893 -0.00099 0.00000 0.00000 0.00000 + C 2.65024 2.71756 0.87043 0.00209 -0.04532 0.00380 -826.44454 -464.51512 -660.31835 0.00155 0.00000 0.00000 0.00000 + C 1.75868 3.58407 1.72096 -0.02461 -0.01333 0.05141 -698.36836 648.89653 19.99804 -0.00750 0.00000 0.00000 0.00000 + C 2.65830 4.43931 2.65080 -0.01835 0.03051 -0.02661 844.74938 741.55498 137.44079 -0.00070 0.00000 0.00000 0.00000 + C 3.50905 1.81997 1.76929 0.04421 -0.00294 0.03516 664.73944 610.30740 92.63328 0.00826 0.00000 0.00000 0.00000 + C 4.43793 2.72499 2.69504 -0.01384 -0.01810 -0.01495 336.15253 -1049.70327 -2.51245 -0.00457 0.00000 0.00000 0.00000 + C 3.49532 0.04537 -0.01539 0.02791 -0.04741 0.05101 92.59228 -400.31305 38.80112 0.00158 0.00000 0.00000 0.00000 + C 4.36206 0.87979 0.93355 0.02968 0.04849 -0.07778 1113.83736 260.57493 1047.46105 0.00353 0.00000 0.00000 0.00000 +16 +time= 110.000 (fs) Energy= -92.32774 (Hartree) Temperature= 573.614 (Given Temp.= 989.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08045 3.48244 3.61227 0.00000 0.04443 -0.03065 -40.49079 450.16835 -626.60897 -0.00281 0.00000 0.00000 0.00000 + C 0.94931 4.44957 4.47323 -0.01704 -0.00958 -0.00972 59.54891 -293.15298 343.52907 -0.00676 0.00000 0.00000 0.00000 + C -0.02491 1.78513 1.72677 0.02935 -0.02416 0.04244 -374.00202 625.66381 216.01485 0.00351 0.00000 0.00000 0.00000 + C 0.87680 2.63116 2.63331 0.02735 0.00364 -0.00281 -152.17704 15.15067 320.00270 0.00305 0.00000 0.00000 0.00000 + C 1.79287 0.00940 1.81676 0.04400 -0.00672 0.02103 -529.03050 88.86567 -121.89844 0.00551 0.00000 0.00000 0.00000 + C 2.81453 0.85653 2.70329 -0.08671 0.01580 -0.00323 878.52352 3.50357 808.54291 -0.00753 0.00000 0.00000 0.00000 + C 1.77308 1.74872 3.52231 0.01798 -0.01952 0.04309 -154.99599 -524.34342 391.84147 -0.00279 0.00000 0.00000 0.00000 + C 2.65175 2.64818 4.48946 -0.04373 0.02828 -0.07026 -1765.96865 -52.21659 -908.64592 0.00617 0.00000 0.00000 0.00000 + C 1.79683 1.77628 -0.00995 -0.01458 0.01746 -0.00521 306.78171 -467.24344 -1210.38705 -0.00079 0.00000 0.00000 0.00000 + C 2.64181 2.71087 0.86378 0.00824 -0.03382 0.00568 -843.54132 -669.59469 -664.85934 -0.00050 0.00000 0.00000 0.00000 + C 1.75044 3.59020 1.72333 -0.01059 -0.02034 0.05295 -823.57990 612.84713 236.58491 -0.00742 0.00000 0.00000 0.00000 + C 2.66624 4.44824 2.65110 -0.02038 0.01987 -0.02897 793.93028 892.49359 30.08222 -0.00005 0.00000 0.00000 0.00000 + C 3.51776 1.82614 1.77172 0.03821 -0.00917 0.03404 870.99574 616.68701 243.21872 0.00818 0.00000 0.00000 0.00000 + C 4.44081 2.71340 2.69439 -0.01539 -0.00737 -0.01596 288.40366 -1158.72232 -65.28754 -0.00248 0.00000 0.00000 0.00000 + C 3.49744 0.03925 -0.01285 0.02750 -0.04151 0.04989 212.55862 -612.12917 254.29772 -0.00090 0.00000 0.00000 0.00000 + C 4.37479 0.88451 0.94109 0.01602 0.04394 -0.08295 1273.04379 472.02282 753.57267 0.00561 0.00000 0.00000 0.00000 +16 +time= 111.000 (fs) Energy= -92.33281 (Hartree) Temperature= 679.898 (Given Temp.= 988.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08003 3.48896 3.60451 -0.00278 0.03357 -0.01800 -41.88636 651.53756 -776.06783 0.00009 0.00000 0.00000 0.00000 + C 0.94921 4.44613 4.47637 -0.01927 -0.00374 -0.01511 -10.13564 -343.47285 314.25896 -0.00740 0.00000 0.00000 0.00000 + C -0.02754 1.79057 1.73079 0.02648 -0.02153 0.03221 -263.11663 544.56400 401.73068 0.00340 0.00000 0.00000 0.00000 + C 0.87638 2.63147 2.63650 0.02432 0.00727 -0.00446 -42.34850 30.61347 318.98963 0.00300 0.00000 0.00000 0.00000 + C 1.78925 0.01003 1.81638 0.04306 -0.00966 0.02163 -361.72282 63.25836 -37.37568 0.00593 0.00000 0.00000 0.00000 + C 2.81996 0.85723 2.71151 -0.08672 0.01799 -0.01323 543.19987 69.72513 821.99415 -0.00985 0.00000 0.00000 0.00000 + C 1.77223 1.74248 3.52817 0.01744 -0.01514 0.03775 -84.61457 -624.10501 586.14403 -0.00321 0.00000 0.00000 0.00000 + C 2.63166 2.64883 4.47712 -0.02630 0.02638 -0.05528 -2008.48491 64.59673 -1233.98097 0.00569 0.00000 0.00000 0.00000 + C 1.79939 1.77218 -0.02267 -0.01610 0.01421 0.00641 255.61030 -409.69962 -1272.32281 -0.00063 0.00000 0.00000 0.00000 + C 2.63344 2.70252 0.85715 0.01487 -0.02041 0.00852 -836.97567 -834.30943 -662.91333 -0.00252 0.00000 0.00000 0.00000 + C 1.74149 3.59567 1.72800 0.00422 -0.02651 0.05081 -895.50912 547.39169 467.17630 -0.00680 0.00000 0.00000 0.00000 + C 2.67359 4.45829 2.65019 -0.02084 0.00682 -0.02816 734.57994 1005.32390 -90.51473 0.00092 0.00000 0.00000 0.00000 + C 3.52836 1.83212 1.77566 0.02949 -0.01565 0.02998 1060.45987 598.28211 394.54446 0.00796 0.00000 0.00000 0.00000 + C 4.44315 2.70111 2.69304 -0.01499 0.00381 -0.01516 233.21844 -1228.51219 -134.36611 -0.00025 0.00000 0.00000 0.00000 + C 3.50079 0.03118 -0.00813 0.02453 -0.03250 0.04379 335.14296 -807.25936 472.61434 -0.00351 0.00000 0.00000 0.00000 + C 4.38862 0.89123 0.94539 0.00262 0.03657 -0.08258 1382.58283 672.06551 430.08892 0.00720 0.00000 0.00000 0.00000 +16 +time= 112.000 (fs) Energy= -92.33664 (Hartree) Temperature= 791.983 (Given Temp.= 987.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07948 3.49711 3.59573 -0.00593 0.02115 -0.00487 -55.03044 814.98441 -878.49936 0.00301 0.00000 0.00000 0.00000 + C 0.94830 4.44242 4.47899 -0.02059 0.00222 -0.01927 -91.55722 -371.53563 261.86526 -0.00779 0.00000 0.00000 0.00000 + C -0.02915 1.79530 1.73630 0.02213 -0.01770 0.01916 -160.88000 472.53708 551.41401 0.00335 0.00000 0.00000 0.00000 + C 0.87696 2.63208 2.63962 0.02052 0.01042 -0.00487 58.47734 61.88256 311.56351 0.00267 0.00000 0.00000 0.00000 + C 1.78732 0.01027 1.81691 0.03879 -0.01151 0.01998 -193.17835 24.44953 52.54071 0.00607 0.00000 0.00000 0.00000 + C 2.82193 0.85870 2.71946 -0.08332 0.01938 -0.02251 197.29859 147.43687 795.12222 -0.01168 0.00000 0.00000 0.00000 + C 1.77209 1.73538 3.53583 0.01513 -0.00894 0.02859 -14.22324 -709.87598 765.54458 -0.00312 0.00000 0.00000 0.00000 + C 2.60977 2.65060 4.46203 -0.00493 0.02290 -0.03542 -2188.90173 177.40659 -1509.14724 0.00430 0.00000 0.00000 0.00000 + C 1.80135 1.76853 -0.03557 -0.01738 0.01060 0.01779 196.77506 -364.56580 -1289.33222 -0.00043 0.00000 0.00000 0.00000 + C 2.62540 2.69303 0.85065 0.02156 -0.00624 0.01232 -803.51217 -949.53813 -649.88644 -0.00454 0.00000 0.00000 0.00000 + C 1.73240 3.60022 1.73498 0.01880 -0.03094 0.04491 -908.89248 454.51873 697.35021 -0.00583 0.00000 0.00000 0.00000 + C 2.68031 4.46898 2.64808 -0.02015 -0.00802 -0.02444 672.42767 1068.53897 -211.88959 0.00225 0.00000 0.00000 0.00000 + C 3.54057 1.83765 1.78101 0.01820 -0.02193 0.02285 1221.32388 552.85528 534.57640 0.00764 0.00000 0.00000 0.00000 + C 4.44493 2.68856 2.69102 -0.01256 0.01498 -0.01227 178.27473 -1255.56059 -202.58630 0.00204 0.00000 0.00000 0.00000 + C 3.50529 0.02146 -0.00139 0.01962 -0.02097 0.03341 449.94305 -972.40351 673.46625 -0.00616 0.00000 0.00000 0.00000 + C 4.40303 0.89972 0.94637 -0.00980 0.02607 -0.07612 1441.65530 848.86962 97.89800 0.00821 0.00000 0.00000 0.00000 +16 +time= 113.000 (fs) Energy= -92.33733 (Hartree) Temperature= 883.590 (Given Temp.= 986.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07866 3.50644 3.58642 -0.00931 0.00804 0.00791 -81.98154 932.74485 -930.21758 0.00597 0.00000 0.00000 0.00000 + C 0.94648 4.43866 4.48089 -0.02092 0.00799 -0.02190 -181.50448 -375.84293 190.31418 -0.00793 0.00000 0.00000 0.00000 + C -0.02988 1.79944 1.74282 0.01719 -0.01337 0.00444 -73.52799 414.55528 651.95711 0.00332 0.00000 0.00000 0.00000 + C 0.87843 2.63316 2.64264 0.01603 0.01269 -0.00404 146.91125 107.55965 302.43169 0.00204 0.00000 0.00000 0.00000 + C 1.78695 0.01004 1.81830 0.03168 -0.01198 0.01623 -36.85409 -23.51324 138.69769 0.00590 0.00000 0.00000 0.00000 + C 2.82047 0.86104 2.72675 -0.07678 0.01966 -0.03051 -146.32764 233.89721 729.00568 -0.01305 0.00000 0.00000 0.00000 + C 1.77258 1.72765 3.54496 0.01139 -0.00114 0.01555 48.92557 -773.26654 913.44914 -0.00236 0.00000 0.00000 0.00000 + C 2.58689 2.65340 4.44491 0.01865 0.01861 -0.01218 -2287.93153 279.73370 -1711.97417 0.00209 0.00000 0.00000 0.00000 + C 1.80266 1.76520 -0.04817 -0.01828 0.00685 0.02831 130.63602 -333.38915 -1260.34877 -0.00008 0.00000 0.00000 0.00000 + C 2.61799 2.68293 0.84444 0.02783 0.00759 0.01690 -741.55211 -1010.15507 -621.08916 -0.00661 0.00000 0.00000 0.00000 + C 1.72378 3.60362 1.74409 0.03229 -0.03297 0.03525 -862.30538 340.16153 911.48078 -0.00484 0.00000 0.00000 0.00000 + C 2.68643 4.47970 2.64485 -0.01884 -0.02356 -0.01828 611.64841 1072.60144 -322.10418 0.00405 0.00000 0.00000 0.00000 + C 3.55399 1.84245 1.78751 0.00480 -0.02775 0.01279 1341.57253 479.95307 650.07518 0.00724 0.00000 0.00000 0.00000 + C 4.44625 2.67618 2.68840 -0.00816 0.02566 -0.00727 131.76945 -1237.79951 -261.25793 0.00436 0.00000 0.00000 0.00000 + C 3.51078 0.01050 0.00699 0.01374 -0.00775 0.01984 548.59619 -1095.80159 838.34537 -0.00894 0.00000 0.00000 0.00000 + C 4.41755 0.90961 0.94418 -0.02099 0.01243 -0.06359 1451.92534 988.56131 -218.76503 0.00885 0.00000 0.00000 0.00000 +16 +time= 114.000 (fs) Energy= -92.33345 (Hartree) Temperature= 929.200 (Given Temp.= 985.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07742 3.51644 3.57712 -0.01273 -0.00483 0.01976 -124.22090 1000.21305 -930.58377 0.00885 0.00000 0.00000 0.00000 + C 0.94372 4.43510 4.48194 -0.02033 0.01332 -0.02284 -276.24583 -356.13469 105.19585 -0.00784 0.00000 0.00000 0.00000 + C -0.02992 1.80317 1.74976 0.01247 -0.00899 -0.01070 -3.91032 373.08811 694.48127 0.00309 0.00000 0.00000 0.00000 + C 0.88063 2.63481 2.64561 0.01082 0.01382 -0.00225 219.62832 164.62834 296.56356 0.00119 0.00000 0.00000 0.00000 + C 1.78790 0.00929 1.82042 0.02230 -0.01098 0.01077 95.08564 -75.06471 212.22498 0.00514 0.00000 0.00000 0.00000 + C 2.81572 0.86429 2.73302 -0.06728 0.01843 -0.03683 -474.93871 324.88370 627.19608 -0.01401 0.00000 0.00000 0.00000 + C 1.77356 1.71958 3.55509 0.00668 0.00792 -0.00094 98.57383 -806.44024 1012.25528 -0.00096 0.00000 0.00000 0.00000 + C 2.56397 2.65708 4.42666 0.04246 0.01432 0.01249 -2292.67118 367.95613 -1825.33239 -0.00045 0.00000 0.00000 0.00000 + C 1.80324 1.76203 -0.06004 -0.01861 0.00321 0.03751 58.33241 -316.92894 -1186.84477 0.00047 0.00000 0.00000 0.00000 + C 2.61147 2.67277 0.83872 0.03326 0.02025 0.02196 -651.44011 -1015.16989 -572.39366 -0.00876 0.00000 0.00000 0.00000 + C 1.71620 3.60575 1.75502 0.04409 -0.03238 0.02238 -757.77914 213.47609 1093.14842 -0.00399 0.00000 0.00000 0.00000 + C 2.69197 4.48982 2.64075 -0.01737 -0.03868 -0.01038 554.49777 1012.14239 -410.62971 0.00628 0.00000 0.00000 0.00000 + C 3.56809 1.84625 1.79479 -0.01016 -0.03283 0.00032 1410.45104 380.31186 727.68166 0.00674 0.00000 0.00000 0.00000 + C 4.44727 2.66443 2.68539 -0.00217 0.03554 -0.00054 102.11378 -1175.01996 -301.20576 0.00683 0.00000 0.00000 0.00000 + C 3.51704 -0.00119 0.01652 0.00775 0.00616 0.00433 626.28600 -1168.51101 952.48974 -0.01195 0.00000 0.00000 0.00000 + C 4.43172 0.92037 0.93924 -0.03077 -0.00399 -0.04543 1416.23741 1076.56978 -494.24677 0.00938 0.00000 0.00000 0.00000 +16 +time= 115.000 (fs) Energy= -92.32455 (Hartree) Temperature= 911.575 (Given Temp.= 984.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07559 3.52660 3.56830 -0.01612 -0.01659 0.03007 -182.50559 1016.50869 -881.46847 0.01136 0.00000 0.00000 0.00000 + C 0.94000 4.43196 4.48207 -0.01886 0.01803 -0.02214 -372.09251 -313.18727 13.00930 -0.00754 0.00000 0.00000 0.00000 + C -0.02944 1.80666 1.75651 0.00847 -0.00513 -0.02504 48.34452 348.86832 675.01298 0.00266 0.00000 0.00000 0.00000 + C 0.88336 2.63709 2.64859 0.00508 0.01366 0.00014 273.14732 228.80744 298.09348 0.00021 0.00000 0.00000 0.00000 + C 1.78982 0.00805 1.82307 0.01143 -0.00863 0.00409 192.37910 -124.13829 265.45150 0.00375 0.00000 0.00000 0.00000 + C 2.80796 0.86843 2.73798 -0.05523 0.01558 -0.04129 -775.76838 414.32809 495.26988 -0.01450 0.00000 0.00000 0.00000 + C 1.77487 1.71155 3.56554 0.00160 0.01796 -0.01985 130.23243 -802.76972 1045.55422 0.00095 0.00000 0.00000 0.00000 + C 2.54198 2.66149 4.40826 0.06456 0.01080 0.03673 -2198.18021 441.69969 -1839.66318 -0.00291 0.00000 0.00000 0.00000 + C 1.80306 1.75888 -0.07076 -0.01811 -0.00011 0.04515 -17.98291 -315.13333 -1072.37168 0.00118 0.00000 0.00000 0.00000 + C 2.60612 2.66310 0.83371 0.03753 0.03103 0.02700 -535.42556 -967.26990 -500.86416 -0.01098 0.00000 0.00000 0.00000 + C 1.71020 3.60660 1.76730 0.05396 -0.02929 0.00716 -600.08341 84.89193 1227.61928 -0.00328 0.00000 0.00000 0.00000 + C 2.69699 4.49869 2.63606 -0.01608 -0.05227 -0.00155 501.60309 886.36428 -469.30913 0.00879 0.00000 0.00000 0.00000 + C 3.58229 1.84881 1.80235 -0.02582 -0.03685 -0.01371 1419.33558 255.96177 755.85756 0.00616 0.00000 0.00000 0.00000 + C 4.44823 2.65374 2.68225 0.00477 0.04412 0.00740 96.60608 -1068.60190 -314.43545 0.00947 0.00000 0.00000 0.00000 + C 3.52386 -0.01304 0.02658 0.00242 0.01980 -0.01167 681.81940 -1185.55867 1005.80871 -0.01538 0.00000 0.00000 0.00000 + C 4.44510 0.93136 0.93220 -0.03940 -0.02233 -0.02293 1338.57105 1099.22887 -703.56483 0.01005 0.00000 0.00000 0.00000 +16 +time= 116.000 (fs) Energy= -92.31142 (Hartree) Temperature= 828.089 (Given Temp.= 983.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07302 3.53645 3.56043 -0.01950 -0.02649 0.03836 -257.24091 984.47557 -787.49887 0.01327 0.00000 0.00000 0.00000 + C 0.93535 4.42948 4.48128 -0.01664 0.02188 -0.02002 -465.38906 -248.85183 -79.63574 -0.00707 0.00000 0.00000 0.00000 + C -0.02858 1.81007 1.76246 0.00531 -0.00192 -0.03753 85.74731 340.29993 594.77207 0.00211 0.00000 0.00000 0.00000 + C 0.88641 2.64004 2.65169 -0.00101 0.01211 0.00262 304.62284 294.87778 309.86221 -0.00077 0.00000 0.00000 0.00000 + C 1.79230 0.00640 1.82600 -0.00008 -0.00512 -0.00323 247.62602 -165.03300 292.66662 0.00182 0.00000 0.00000 0.00000 + C 2.79759 0.87339 2.74138 -0.04115 0.01109 -0.04383 -1037.24305 495.39641 339.90682 -0.01453 0.00000 0.00000 0.00000 + C 1.77628 1.70398 3.57555 -0.00326 0.02859 -0.03974 141.76931 -756.92202 1000.91676 0.00301 0.00000 0.00000 0.00000 + C 2.52190 2.66653 4.39073 0.08395 0.00802 0.05910 -2008.03834 503.67220 -1753.23569 -0.00488 0.00000 0.00000 0.00000 + C 1.80212 1.75561 -0.07998 -0.01671 -0.00284 0.05118 -94.96154 -327.24041 -921.98955 0.00206 0.00000 0.00000 0.00000 + C 2.60214 2.65438 0.82965 0.04051 0.03945 0.03156 -397.32028 -872.50742 -405.65453 -0.01327 0.00000 0.00000 0.00000 + C 1.70625 3.60625 1.78033 0.06189 -0.02441 -0.00911 -395.19772 -35.25705 1303.51192 -0.00264 0.00000 0.00000 0.00000 + C 2.70151 4.50568 2.63112 -0.01505 -0.06325 0.00748 452.48629 699.23619 -493.14515 0.01144 0.00000 0.00000 0.00000 + C 3.59592 1.84991 1.80961 -0.04119 -0.03941 -0.02815 1363.31855 110.35644 726.33765 0.00562 0.00000 0.00000 0.00000 + C 4.44944 2.64452 2.67930 0.01187 0.05093 0.01562 120.21367 -922.44579 -294.83506 0.01212 0.00000 0.00000 0.00000 + C 3.53103 -0.02450 0.03652 -0.00194 0.03236 -0.02703 717.28226 -1146.17747 994.16850 -0.01932 0.00000 0.00000 0.00000 + C 4.45732 0.94183 0.92394 -0.04700 -0.04136 0.00209 1222.32465 1046.12047 -826.14797 0.01102 0.00000 0.00000 0.00000 +16 +time= 117.000 (fs) Energy= -92.29603 (Hartree) Temperature= 693.203 (Given Temp.= 982.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06953 3.54555 3.55387 -0.02270 -0.03400 0.04436 -349.17927 910.39892 -655.66601 0.01459 0.00000 0.00000 0.00000 + C 0.92981 4.42781 4.47961 -0.01389 0.02470 -0.01691 -553.19888 -166.04344 -166.84791 -0.00646 0.00000 0.00000 0.00000 + C -0.02747 1.81352 1.76706 0.00283 0.00040 -0.04739 111.38499 345.23727 459.43709 0.00141 0.00000 0.00000 0.00000 + C 0.88953 2.64362 2.65501 -0.00719 0.00941 0.00484 311.93152 357.19238 332.84737 -0.00155 0.00000 0.00000 0.00000 + C 1.79487 0.00447 1.82890 -0.01146 -0.00071 -0.01051 256.70956 -192.78910 290.34333 -0.00022 0.00000 0.00000 0.00000 + C 2.78509 0.87900 2.74306 -0.02576 0.00506 -0.04457 -1250.06757 561.06125 168.34543 -0.01427 0.00000 0.00000 0.00000 + C 1.77762 1.69733 3.58427 -0.00752 0.03938 -0.05858 133.44643 -665.15879 871.71340 0.00505 0.00000 0.00000 0.00000 + C 2.50460 2.67210 4.37502 0.10004 0.00552 0.07832 -1730.69837 556.71424 -1570.73804 -0.00660 0.00000 0.00000 0.00000 + C 1.80043 1.75209 -0.08740 -0.01418 -0.00478 0.05564 -168.97213 -351.54361 -741.26171 0.00308 0.00000 0.00000 0.00000 + C 2.59973 2.64698 0.82677 0.04205 0.04525 0.03525 -241.76224 -739.36116 -287.92658 -0.01561 0.00000 0.00000 0.00000 + C 1.70475 3.60485 1.79348 0.06775 -0.01871 -0.02499 -149.45177 -139.34491 1314.86222 -0.00186 0.00000 0.00000 0.00000 + C 2.70558 4.51027 2.62632 -0.01420 -0.07090 0.01594 406.29054 459.43754 -480.20430 0.01388 0.00000 0.00000 0.00000 + C 3.60834 1.84940 1.81596 -0.05510 -0.04020 -0.04158 1241.63413 -51.37469 635.50573 0.00523 0.00000 0.00000 0.00000 + C 4.45118 2.63709 2.67690 0.01803 0.05541 0.02312 174.78088 -742.84933 -240.05700 0.01446 0.00000 0.00000 0.00000 + C 3.53840 -0.03504 0.04570 -0.00531 0.04325 -0.04070 736.38788 -1053.32967 918.24800 -0.02312 0.00000 0.00000 0.00000 + C 4.46803 0.95094 0.91546 -0.05356 -0.05965 0.02728 1070.76429 911.75310 -848.60100 0.01199 0.00000 0.00000 0.00000 +16 +time= 118.000 (fs) Energy= -92.28126 (Hartree) Temperature= 537.184 (Given Temp.= 981.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06494 3.55358 3.54893 -0.02556 -0.03889 0.04797 -458.65524 803.14636 -494.42918 0.01529 0.00000 0.00000 0.00000 + C 0.92348 4.42713 4.47716 -0.01085 0.02641 -0.01317 -633.57055 -68.30727 -244.61491 -0.00566 0.00000 0.00000 0.00000 + C -0.02619 1.81713 1.76984 0.00069 0.00182 -0.05396 127.77521 360.72149 277.91700 0.00050 0.00000 0.00000 0.00000 + C 0.89247 2.64773 2.65868 -0.01309 0.00588 0.00627 293.96719 411.10718 366.51659 -0.00202 0.00000 0.00000 0.00000 + C 1.79705 0.00244 1.83148 -0.02180 0.00430 -0.01704 218.59539 -203.26967 257.64240 -0.00187 0.00000 0.00000 0.00000 + C 2.77101 0.88505 2.74293 -0.00990 -0.00193 -0.04388 -1408.01349 604.72005 -12.80384 -0.01378 0.00000 0.00000 0.00000 + C 1.77869 1.69208 3.59086 -0.01123 0.04975 -0.07415 107.05595 -525.23794 659.28412 0.00695 0.00000 0.00000 0.00000 + C 2.49083 2.67812 4.36200 0.11238 0.00278 0.09308 -1377.22193 602.11396 -1302.45462 -0.00833 0.00000 0.00000 0.00000 + C 1.79807 1.74824 -0.09275 -0.01053 -0.00581 0.05872 -235.38953 -385.42978 -535.81196 0.00413 0.00000 0.00000 0.00000 + C 2.59899 2.64121 0.82527 0.04225 0.04828 0.03773 -73.95717 -577.63630 -150.55101 -0.01780 0.00000 0.00000 0.00000 + C 1.70606 3.60262 1.80610 0.07134 -0.01318 -0.03926 130.32879 -223.57933 1261.57767 -0.00085 0.00000 0.00000 0.00000 + C 2.70920 4.51206 2.62200 -0.01322 -0.07467 0.02322 362.49750 178.82525 -431.84260 0.01596 0.00000 0.00000 0.00000 + C 3.61892 1.84717 1.82082 -0.06648 -0.03871 -0.05260 1058.42216 -222.73176 485.42764 0.00492 0.00000 0.00000 0.00000 + C 4.45376 2.63171 2.67538 0.02215 0.05689 0.02872 257.74870 -538.41645 -151.92291 0.01628 0.00000 0.00000 0.00000 + C 3.54583 -0.04416 0.05353 -0.00780 0.05211 -0.05174 743.13003 -912.44292 783.05039 -0.02628 0.00000 0.00000 0.00000 + C 4.47690 0.95791 0.90779 -0.05867 -0.07561 0.04992 887.28700 696.41712 -766.98477 0.01257 0.00000 0.00000 0.00000 +16 +time= 119.000 (fs) Energy= -92.27029 (Hartree) Temperature= 400.851 (Given Temp.= 980.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05909 3.56031 3.54580 -0.02786 -0.04111 0.04916 -585.59513 672.66816 -312.53753 0.01535 0.00000 0.00000 0.00000 + C 0.91642 4.42754 4.47406 -0.00764 0.02697 -0.00926 -705.71230 40.48600 -310.37593 -0.00469 0.00000 0.00000 0.00000 + C -0.02483 1.82096 1.77045 -0.00146 0.00225 -0.05684 136.10870 383.59420 61.82347 -0.00049 0.00000 0.00000 0.00000 + C 0.89498 2.65226 2.66276 -0.01819 0.00196 0.00671 251.04623 453.23139 408.33627 -0.00224 0.00000 0.00000 0.00000 + C 1.79841 0.00050 1.83344 -0.03050 0.00967 -0.02241 135.77308 -193.44717 196.51301 -0.00290 0.00000 0.00000 0.00000 + C 2.75592 0.89127 2.74095 0.00538 -0.00938 -0.04215 -1508.46264 621.96163 -198.50033 -0.01305 0.00000 0.00000 0.00000 + C 1.77933 1.68871 3.59460 -0.01497 0.05895 -0.08426 64.22366 -337.00176 373.86353 0.00847 0.00000 0.00000 0.00000 + C 2.48122 2.68451 4.35236 0.12086 -0.00087 0.10262 -960.26462 639.11828 -963.86497 -0.00995 0.00000 0.00000 0.00000 + C 1.79518 1.74398 -0.09586 -0.00581 -0.00584 0.06040 -289.58852 -425.89788 -310.28563 0.00500 0.00000 0.00000 0.00000 + C 2.60000 2.63723 0.82529 0.04126 0.04853 0.03884 101.35666 -397.80949 2.44936 -0.01944 0.00000 0.00000 0.00000 + C 1.71043 3.59973 1.81758 0.07241 -0.00874 -0.05100 436.97898 -288.40498 1148.55147 0.00036 0.00000 0.00000 0.00000 + C 2.71242 4.51078 2.61849 -0.01179 -0.07434 0.02886 321.92319 -128.73291 -351.82190 0.01754 0.00000 0.00000 0.00000 + C 3.62714 1.84322 1.82366 -0.07444 -0.03475 -0.05991 822.07337 -395.25768 283.71454 0.00449 0.00000 0.00000 0.00000 + C 4.45738 2.62850 2.67501 0.02335 0.05507 0.03151 362.07580 -320.61212 -37.00578 0.01734 0.00000 0.00000 0.00000 + C 3.55324 -0.05146 0.05950 -0.00965 0.05870 -0.05962 741.29579 -730.40440 597.38512 -0.02836 0.00000 0.00000 0.00000 + C 4.48367 0.96197 0.90190 -0.06135 -0.08771 0.06739 676.76776 406.50875 -588.24470 0.01258 0.00000 0.00000 0.00000 +16 +time= 120.000 (fs) Energy= -92.26576 (Hartree) Temperature= 326.605 (Given Temp.= 979.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05179 3.56560 3.54462 -0.02922 -0.04085 0.04805 -729.36426 529.05745 -118.67857 0.01478 0.00000 0.00000 0.00000 + C 0.90873 4.42910 4.47043 -0.00452 0.02621 -0.00550 -769.35215 156.45276 -363.35996 -0.00359 0.00000 0.00000 0.00000 + C -0.02347 1.82507 1.76870 -0.00396 0.00179 -0.05590 136.13121 410.38182 -175.68833 -0.00139 0.00000 0.00000 0.00000 + C 0.89683 2.65708 2.66731 -0.02197 -0.00175 0.00587 185.47130 481.89918 454.86935 -0.00239 0.00000 0.00000 0.00000 + C 1.79854 -0.00111 1.83455 -0.03702 0.01511 -0.02628 13.00473 -161.03687 110.55096 -0.00315 0.00000 0.00000 0.00000 + C 2.74039 0.89737 2.73709 0.01910 -0.01672 -0.03981 -1552.87942 610.19595 -385.53394 -0.01193 0.00000 0.00000 0.00000 + C 1.77937 1.68768 3.59494 -0.01918 0.06609 -0.08720 3.92961 -102.70831 34.39023 0.00957 0.00000 0.00000 0.00000 + C 2.47630 2.69115 4.34663 0.12553 -0.00576 0.10649 -492.11167 664.09536 -573.10793 -0.01147 0.00000 0.00000 0.00000 + C 1.79191 1.73928 -0.09654 -0.00020 -0.00477 0.06083 -326.95148 -469.40573 -68.81986 0.00545 0.00000 0.00000 0.00000 + C 2.60280 2.63513 0.82696 0.03930 0.04616 0.03869 280.36005 -210.22971 166.69303 -0.02011 0.00000 0.00000 0.00000 + C 1.71805 3.59635 1.82742 0.07036 -0.00608 -0.05959 762.61345 -338.03415 984.20103 0.00168 0.00000 0.00000 0.00000 + C 2.71529 4.50629 2.61603 -0.00965 -0.06987 0.03260 286.53305 -448.49787 -245.53895 0.01840 0.00000 0.00000 0.00000 + C 3.63258 1.83762 1.82409 -0.07833 -0.02830 -0.06252 544.19106 -559.59541 43.12734 0.00374 0.00000 0.00000 0.00000 + C 4.46215 2.62748 2.67595 0.02125 0.04973 0.03103 477.02307 -101.98297 94.50726 0.01744 0.00000 0.00000 0.00000 + C 3.56058 -0.05661 0.06322 -0.01136 0.06308 -0.06404 733.64985 -514.66686 372.02838 -0.02891 0.00000 0.00000 0.00000 + C 4.48815 0.96251 0.89861 -0.06059 -0.09476 0.07760 447.75162 54.07538 -329.64004 0.01187 0.00000 0.00000 0.00000 +16 +time= 121.000 (fs) Energy= -92.26911 (Hartree) Temperature= 348.707 (Given Temp.= 978.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04292 3.56942 3.54541 -0.02931 -0.03831 0.04476 -887.79616 381.60256 78.98509 0.01359 0.00000 0.00000 0.00000 + C 0.90048 4.43185 4.46638 -0.00163 0.02419 -0.00223 -825.11241 275.07262 -404.08814 -0.00238 0.00000 0.00000 0.00000 + C -0.02221 1.82944 1.76449 -0.00679 0.00054 -0.05111 126.00803 437.74867 -420.80430 -0.00214 0.00000 0.00000 0.00000 + C 0.89785 2.66205 2.67232 -0.02414 -0.00479 0.00352 101.46146 497.67952 501.35303 -0.00253 0.00000 0.00000 0.00000 + C 1.79711 -0.00215 1.83459 -0.04090 0.02028 -0.02858 -142.96150 -104.59678 4.51427 -0.00266 0.00000 0.00000 0.00000 + C 2.72493 0.90305 2.73137 0.03025 -0.02321 -0.03716 -1546.08748 568.75640 -572.57880 -0.01022 0.00000 0.00000 0.00000 + C 1.77860 1.68941 3.59161 -0.02403 0.07036 -0.08212 -76.94791 172.34221 -333.17516 0.01017 0.00000 0.00000 0.00000 + C 2.47646 2.69787 4.34513 0.12656 -0.01189 0.10474 15.89540 671.62699 -149.74678 -0.01281 0.00000 0.00000 0.00000 + C 1.78847 1.73417 -0.09469 0.00591 -0.00262 0.05982 -343.29511 -511.84640 185.30033 0.00531 0.00000 0.00000 0.00000 + C 2.60741 2.63488 0.83034 0.03660 0.04130 0.03737 460.25331 -24.69510 338.34999 -0.01952 0.00000 0.00000 0.00000 + C 1.72902 3.59256 1.83521 0.06466 -0.00549 -0.06463 1097.01927 -379.73545 778.85986 0.00298 0.00000 0.00000 0.00000 + C 2.71788 4.49864 2.61484 -0.00671 -0.06158 0.03450 259.47397 -765.50658 -119.33136 0.01838 0.00000 0.00000 0.00000 + C 3.63497 1.83056 1.82189 -0.07813 -0.01975 -0.06020 238.70515 -705.95956 -219.58185 0.00255 0.00000 0.00000 0.00000 + C 4.46805 2.62852 2.67826 0.01593 0.04125 0.02727 589.90303 103.85300 230.29102 0.01649 0.00000 0.00000 0.00000 + C 3.56778 -0.05933 0.06441 -0.01328 0.06501 -0.06490 720.71258 -272.05567 118.59999 -0.02763 0.00000 0.00000 0.00000 + C 4.49028 0.95907 0.89844 -0.05571 -0.09593 0.07930 212.76837 -344.28643 -16.94719 0.01042 0.00000 0.00000 0.00000 +16 +time= 122.000 (fs) Energy= -92.28005 (Hartree) Temperature= 485.298 (Given Temp.= 977.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03235 3.57181 3.54813 -0.02779 -0.03371 0.03930 -1057.02177 238.76301 272.66119 0.01186 0.00000 0.00000 0.00000 + C 0.89174 4.43577 4.46204 0.00085 0.02094 0.00038 -873.78732 391.78571 -434.19943 -0.00113 0.00000 0.00000 0.00000 + C -0.02117 1.83407 1.75790 -0.00973 -0.00144 -0.04262 103.81913 462.45626 -658.99322 -0.00270 0.00000 0.00000 0.00000 + C 0.89789 2.66708 2.67774 -0.02455 -0.00676 -0.00040 4.48329 502.83230 541.67600 -0.00274 0.00000 0.00000 0.00000 + C 1.79388 -0.00239 1.83343 -0.04186 0.02479 -0.02936 -323.45201 -23.77229 -116.49580 -0.00160 0.00000 0.00000 0.00000 + C 2.70997 0.90805 2.72377 0.03808 -0.02826 -0.03420 -1496.28129 499.45979 -759.34120 -0.00803 0.00000 0.00000 0.00000 + C 1.77678 1.69420 3.58463 -0.02897 0.07116 -0.06919 -182.53870 479.57354 -698.37398 0.01020 0.00000 0.00000 0.00000 + C 2.48200 2.70442 4.34799 0.12386 -0.01895 0.09755 553.46805 655.54003 286.60795 -0.01364 0.00000 0.00000 0.00000 + C 1.78512 1.72868 -0.09021 0.01215 0.00051 0.05731 -335.51016 -548.83165 448.25429 0.00453 0.00000 0.00000 0.00000 + C 2.61380 2.63637 0.83548 0.03319 0.03420 0.03488 639.03680 149.33247 513.90286 -0.01758 0.00000 0.00000 0.00000 + C 1.74329 3.58834 1.84066 0.05499 -0.00704 -0.06596 1427.12776 -422.15212 544.36782 0.00396 0.00000 0.00000 0.00000 + C 2.72032 4.48798 2.61504 -0.00298 -0.04966 0.03458 244.39685 -1065.32050 20.76667 0.01756 0.00000 0.00000 0.00000 + C 3.63417 1.82231 1.81703 -0.07386 -0.01008 -0.05307 -80.19329 -825.42060 -486.06629 0.00102 0.00000 0.00000 0.00000 + C 4.47493 2.63136 2.68183 0.00795 0.03035 0.02071 687.61864 284.17622 357.51876 0.01457 0.00000 0.00000 0.00000 + C 3.57480 -0.05943 0.06290 -0.01553 0.06435 -0.06209 701.26022 -10.10499 -150.60619 -0.02462 0.00000 0.00000 0.00000 + C 4.49015 0.95139 0.90162 -0.04676 -0.09094 0.07231 -12.42623 -768.31718 318.32058 0.00834 0.00000 0.00000 0.00000 +16 +time= 123.000 (fs) Energy= -92.29658 (Hartree) Temperature= 733.252 (Given Temp.= 976.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02003 3.57289 3.55267 -0.02428 -0.02747 0.03185 -1231.02494 108.52936 453.95136 0.00976 0.00000 0.00000 0.00000 + C 0.88257 4.44079 4.45749 0.00286 0.01644 0.00218 -916.44580 501.66578 -455.76421 0.00001 0.00000 0.00000 0.00000 + C -0.02049 1.83888 1.74915 -0.01228 -0.00398 -0.03077 68.30809 481.11829 -875.05116 -0.00307 0.00000 0.00000 0.00000 + C 0.89690 2.67209 2.68343 -0.02334 -0.00745 -0.00585 -99.23408 501.04697 568.79647 -0.00295 0.00000 0.00000 0.00000 + C 1.78870 -0.00159 1.83096 -0.03961 0.02809 -0.02873 -518.11335 80.31462 -247.34144 -0.00025 0.00000 0.00000 0.00000 + C 2.69583 0.91211 2.71432 0.04200 -0.03131 -0.03078 -1414.06405 406.24872 -944.97508 -0.00576 0.00000 0.00000 0.00000 + C 1.77363 1.70228 3.57433 -0.03252 0.06792 -0.04954 -314.96101 807.29401 -1029.27015 0.00955 0.00000 0.00000 0.00000 + C 2.49308 2.71052 4.35515 0.11683 -0.02595 0.08517 1108.92186 610.16882 715.87852 -0.01360 0.00000 0.00000 0.00000 + C 1.78210 1.72292 -0.08306 0.01800 0.00454 0.05312 -301.56069 -575.74364 715.34339 0.00324 0.00000 0.00000 0.00000 + C 2.62194 2.63940 0.84238 0.02886 0.02509 0.03130 814.21316 302.59489 689.30295 -0.01444 0.00000 0.00000 0.00000 + C 1.76066 3.58359 1.84359 0.04133 -0.01031 -0.06349 1736.81304 -474.37188 293.34066 0.00441 0.00000 0.00000 0.00000 + C 2.72277 4.47466 2.61673 0.00107 -0.03460 0.03310 244.99701 -1332.67848 168.62921 0.01602 0.00000 0.00000 0.00000 + C 3.63019 1.81319 1.80966 -0.06596 -0.00040 -0.04164 -397.72382 -912.03743 -737.25121 -0.00037 0.00000 0.00000 0.00000 + C 4.48251 2.63564 2.68648 -0.00173 0.01815 0.01213 758.23802 428.29735 464.42409 0.01184 0.00000 0.00000 0.00000 + C 3.58153 -0.05681 0.05868 -0.01788 0.06072 -0.05556 672.94751 262.65097 -422.19649 -0.02021 0.00000 0.00000 0.00000 + C 4.48804 0.93944 0.90804 -0.03466 -0.07988 0.05754 -211.31095 -1195.09835 642.18310 0.00583 0.00000 0.00000 0.00000 +16 +time= 124.000 (fs) Energy= -92.31524 (Hartree) Temperature= 1066.207 (Given Temp.= 975.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00603 3.57287 3.55881 -0.01870 -0.01988 0.02251 -1400.80188 -2.11798 613.91389 0.00752 0.00000 0.00000 0.00000 + C 0.87304 4.44678 4.45277 0.00436 0.01090 0.00331 -953.82519 598.91648 -471.32373 0.00085 0.00000 0.00000 0.00000 + C -0.02029 1.84378 1.73861 -0.01367 -0.00703 -0.01587 20.23011 490.51629 -1053.37568 -0.00330 0.00000 0.00000 0.00000 + C 0.89486 2.67706 2.68918 -0.02088 -0.00688 -0.01266 -203.43565 496.79734 574.89747 -0.00316 0.00000 0.00000 0.00000 + C 1.78155 0.00045 1.82713 -0.03400 0.02961 -0.02690 -714.19216 204.09036 -382.83815 0.00089 0.00000 0.00000 0.00000 + C 2.68271 0.91507 2.70305 0.04145 -0.03179 -0.02660 -1312.33479 295.48388 -1127.15744 -0.00375 0.00000 0.00000 0.00000 + C 1.76893 1.71367 3.56138 -0.03291 0.06037 -0.02526 -469.88678 1139.80277 -1295.71203 0.00817 0.00000 0.00000 0.00000 + C 2.50974 2.71586 4.36632 0.10477 -0.03147 0.06784 1665.82192 533.26930 1116.55481 -0.01234 0.00000 0.00000 0.00000 + C 1.77969 1.71704 -0.07326 0.02317 0.00931 0.04722 -241.17877 -587.69874 979.87725 0.00178 0.00000 0.00000 0.00000 + C 2.63175 2.64366 0.85097 0.02348 0.01434 0.02650 981.45670 425.75244 859.77203 -0.01055 0.00000 0.00000 0.00000 + C 1.78073 3.57815 1.84399 0.02420 -0.01464 -0.05740 2007.25447 -543.88406 39.68246 0.00446 0.00000 0.00000 0.00000 + C 2.72541 4.45914 2.61991 0.00494 -0.01688 0.03008 263.22775 -1552.08328 318.38253 0.01380 0.00000 0.00000 0.00000 + C 3.62320 1.80356 1.80012 -0.05482 0.00799 -0.02674 -699.16265 -963.28774 -954.24459 -0.00121 0.00000 0.00000 0.00000 + C 4.49043 2.64093 2.69189 -0.01206 0.00589 0.00241 792.51837 528.82118 541.23703 0.00869 0.00000 0.00000 0.00000 + C 3.58786 -0.05146 0.05187 -0.01972 0.05356 -0.04523 633.97714 534.92893 -681.16571 -0.01496 0.00000 0.00000 0.00000 + C 4.48434 0.92344 0.91726 -0.02095 -0.06348 0.03680 -369.66860 -1599.30718 921.49987 0.00311 0.00000 0.00000 0.00000 +16 +time= 125.000 (fs) Energy= -92.33174 (Hartree) Temperature= 1436.366 (Given Temp.= 974.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00953 3.57200 3.56624 -0.01094 -0.01140 0.01147 -1555.48876 -86.63970 742.64108 0.00537 0.00000 0.00000 0.00000 + C 0.86317 4.45355 4.44794 0.00539 0.00457 0.00392 -986.47434 677.58019 -482.70821 0.00123 0.00000 0.00000 0.00000 + C -0.02065 1.84866 1.72684 -0.01291 -0.01062 0.00155 -36.36331 487.18505 -1177.64592 -0.00352 0.00000 0.00000 0.00000 + C 0.89184 2.68201 2.69470 -0.01769 -0.00516 -0.02033 -302.73361 494.42386 552.17003 -0.00312 0.00000 0.00000 0.00000 + C 1.77259 0.00386 1.82195 -0.02518 0.02880 -0.02400 -896.76484 340.87147 -517.72470 0.00138 0.00000 0.00000 0.00000 + C 2.67064 0.91683 2.69004 0.03636 -0.02936 -0.02134 -1206.83202 176.46803 -1301.00302 -0.00218 0.00000 0.00000 0.00000 + C 1.76258 1.72825 3.54665 -0.02884 0.04837 0.00113 -634.65611 1457.73155 -1472.95797 0.00661 0.00000 0.00000 0.00000 + C 2.53175 2.72014 4.38097 0.08682 -0.03398 0.04598 2201.02401 428.46617 1464.91625 -0.00970 0.00000 0.00000 0.00000 + C 1.77814 1.71124 -0.06092 0.02718 0.01456 0.03944 -155.46294 -579.89362 1233.28620 0.00046 0.00000 0.00000 0.00000 + C 2.64310 2.64875 0.86116 0.01656 0.00216 0.02018 1134.51715 509.64581 1018.70844 -0.00653 0.00000 0.00000 0.00000 + C 1.80292 3.57180 1.84197 0.00444 -0.01908 -0.04776 2218.74670 -635.40110 -201.89342 0.00412 0.00000 0.00000 0.00000 + C 2.72839 4.44206 2.62455 0.00781 0.00276 0.02563 298.78332 -1707.56861 463.31003 0.01085 0.00000 0.00000 0.00000 + C 3.61351 1.79374 1.78892 -0.04079 0.01410 -0.00943 -969.34895 -981.36005 -1119.31723 -0.00124 0.00000 0.00000 0.00000 + C 4.49828 2.64676 2.69770 -0.02207 -0.00533 -0.00751 784.44941 582.41729 580.70843 0.00553 0.00000 0.00000 0.00000 + C 3.59371 -0.04354 0.04277 -0.02023 0.04239 -0.03128 584.84978 791.27697 -910.00981 -0.00969 0.00000 0.00000 0.00000 + C 4.47956 0.90389 0.92853 -0.00728 -0.04266 0.01239 -478.24548 -1955.20331 1127.51983 0.00042 0.00000 0.00000 0.00000 +16 +time= 126.000 (fs) Energy= -92.34172 (Hartree) Temperature= 1779.841 (Given Temp.= 973.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02635 3.57061 3.57453 -0.00116 -0.00237 -0.00106 -1682.05588 -139.50482 829.70962 0.00309 0.00000 0.00000 0.00000 + C 0.85303 4.46087 4.44303 0.00599 -0.00216 0.00422 -1014.32299 732.02839 -491.08602 0.00134 0.00000 0.00000 0.00000 + C -0.02158 1.85333 1.71452 -0.00927 -0.01495 0.02103 -92.62740 467.32196 -1232.04417 -0.00373 0.00000 0.00000 0.00000 + C 0.88791 2.68699 2.69965 -0.01437 -0.00251 -0.02818 -393.06501 498.10822 494.52622 -0.00234 0.00000 0.00000 0.00000 + C 1.76209 0.00867 1.81549 -0.01368 0.02535 -0.02038 -1049.64167 480.65117 -646.34397 0.00070 0.00000 0.00000 0.00000 + C 2.65949 0.91744 2.67545 0.02718 -0.02406 -0.01474 -1114.72225 61.04771 -1458.87646 -0.00100 0.00000 0.00000 0.00000 + C 1.75469 1.74563 3.53120 -0.01978 0.03223 0.02711 -789.46180 1738.35566 -1544.44920 0.00529 0.00000 0.00000 0.00000 + C 2.55859 2.72321 4.39833 0.06256 -0.03232 0.02037 2683.58193 306.47167 1735.79225 -0.00582 0.00000 0.00000 0.00000 + C 1.77766 1.70576 -0.04628 0.02992 0.02007 0.02993 -47.88141 -548.18982 1464.42555 -0.00077 0.00000 0.00000 0.00000 + C 2.65574 2.65420 0.87273 0.00808 -0.01092 0.01234 1263.85048 545.16298 1157.02711 -0.00262 0.00000 0.00000 0.00000 + C 1.82645 3.56431 1.83782 -0.01647 -0.02282 -0.03505 2352.82592 -749.26442 -414.93771 0.00337 0.00000 0.00000 0.00000 + C 2.73187 4.42422 2.63051 0.00890 0.02331 0.01976 347.74624 -1784.30185 595.99107 0.00722 0.00000 0.00000 0.00000 + C 3.60158 1.78402 1.77675 -0.02433 0.01726 0.00918 -1192.18253 -972.40872 -1217.28023 -0.00056 0.00000 0.00000 0.00000 + C 4.50560 2.65266 2.70349 -0.03086 -0.01453 -0.01683 731.79553 589.92705 578.92687 0.00285 0.00000 0.00000 0.00000 + C 3.59901 -0.03342 0.03187 -0.01859 0.02691 -0.01409 529.67167 1012.00223 -1089.81039 -0.00487 0.00000 0.00000 0.00000 + C 4.47423 0.88152 0.94092 0.00502 -0.01868 -0.01323 -533.51083 -2237.40740 1238.42947 -0.00213 0.00000 0.00000 0.00000 +16 +time= 127.000 (fs) Energy= -92.34171 (Hartree) Temperature= 2028.793 (Given Temp.= 972.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04402 3.56905 3.58318 0.01002 0.00682 -0.01470 -1767.31723 -156.16973 864.87121 0.00012 0.00000 0.00000 0.00000 + C 0.84265 4.46845 4.43807 0.00620 -0.00881 0.00446 -1037.30119 758.00305 -496.82274 0.00139 0.00000 0.00000 0.00000 + C -0.02294 1.85759 1.70250 -0.00217 -0.02037 0.04195 -136.07690 426.46734 -1202.11519 -0.00377 0.00000 0.00000 0.00000 + C 0.88318 2.69210 2.70363 -0.01130 0.00068 -0.03561 -472.51734 511.38820 398.79762 -0.00080 0.00000 0.00000 0.00000 + C 1.75051 0.01478 1.80785 -0.00042 0.01927 -0.01620 -1157.59295 611.02456 -763.69835 -0.00111 0.00000 0.00000 0.00000 + C 2.64896 0.91706 2.65954 0.01493 -0.01617 -0.00670 -1052.83567 -37.83079 -1591.25175 -0.00021 0.00000 0.00000 0.00000 + C 1.74558 1.76522 3.51617 -0.00631 0.01258 0.05063 -910.80308 1958.12600 -1503.74602 0.00406 0.00000 0.00000 0.00000 + C 2.58936 2.72505 4.41738 0.03185 -0.02571 -0.00849 3077.22031 184.35968 1905.05603 -0.00110 0.00000 0.00000 0.00000 + C 1.77842 1.70087 -0.02967 0.03121 0.02553 0.01878 76.71385 -489.44005 1661.17380 -0.00249 0.00000 0.00000 0.00000 + C 2.66932 2.65946 0.88538 -0.00165 -0.02428 0.00321 1358.82443 525.10095 1264.60573 0.00136 0.00000 0.00000 0.00000 + C 1.85041 3.55549 1.83199 -0.03696 -0.02483 -0.01984 2396.02357 -881.69926 -583.30784 0.00248 0.00000 0.00000 0.00000 + C 2.73589 4.40651 2.63759 0.00750 0.04378 0.01243 402.31883 -1771.05205 708.07621 0.00301 0.00000 0.00000 0.00000 + C 3.58806 1.77456 1.76438 -0.00615 0.01727 0.02778 -1352.05245 -945.84762 -1236.83577 0.00063 0.00000 0.00000 0.00000 + C 4.51196 2.65822 2.70884 -0.03777 -0.02127 -0.02504 636.43658 556.72206 535.31626 0.00100 0.00000 0.00000 0.00000 + C 3.60378 -0.02168 0.01985 -0.01430 0.00756 0.00550 476.55637 1174.45323 -1201.77713 -0.00033 0.00000 0.00000 0.00000 + C 4.46885 0.85728 0.95333 0.01515 0.00700 -0.03771 -537.59713 -2423.60556 1241.65794 -0.00426 0.00000 0.00000 0.00000 +16 +time= 128.000 (fs) Energy= -92.33003 (Hartree) Temperature= 2128.024 (Given Temp.= 971.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06203 3.56771 3.59158 0.02149 0.01569 -0.02885 -1800.70136 -133.81479 839.73372 -0.00366 0.00000 0.00000 0.00000 + C 0.83210 4.47599 4.43307 0.00639 -0.01489 0.00479 -1055.51826 753.52207 -499.39960 0.00111 0.00000 0.00000 0.00000 + C -0.02445 1.86118 1.69173 0.00822 -0.02717 0.06349 -151.01784 358.95392 -1076.58755 -0.00334 0.00000 0.00000 0.00000 + C 0.87778 2.69746 2.70629 -0.00869 0.00397 -0.04187 -540.43891 536.40679 265.39779 0.00099 0.00000 0.00000 0.00000 + C 1.73842 0.02197 1.79920 0.01345 0.01081 -0.01158 -1208.94004 718.85406 -864.94568 -0.00270 0.00000 0.00000 0.00000 + C 2.63862 0.91599 2.64266 0.00107 -0.00630 0.00269 -1034.87867 -107.47799 -1687.87133 0.00016 0.00000 0.00000 0.00000 + C 1.73581 1.78617 3.50262 0.01000 -0.00915 0.07028 -976.43648 2095.42765 -1354.48225 0.00319 0.00000 0.00000 0.00000 + C 2.62280 2.72589 4.43688 -0.00399 -0.01395 -0.03942 3343.66181 83.94228 1950.73513 0.00334 0.00000 0.00000 0.00000 + C 1.78054 1.69684 -0.01155 0.03107 0.03065 0.00652 211.85560 -402.32968 1811.54064 -0.00489 0.00000 0.00000 0.00000 + C 2.68343 2.66391 0.89870 -0.01198 -0.03711 -0.00701 1410.14898 445.30430 1332.25538 0.00549 0.00000 0.00000 0.00000 + C 1.87384 3.54525 1.82506 -0.05609 -0.02413 -0.00306 2342.65189 -1024.11230 -692.22737 0.00168 0.00000 0.00000 0.00000 + C 2.74041 4.38989 2.64550 0.00321 0.06309 0.00370 451.28207 -1661.79454 790.77945 -0.00134 0.00000 0.00000 0.00000 + C 3.57371 1.76543 1.75266 0.01282 0.01427 0.04524 -1435.93352 -913.21245 -1172.64883 0.00218 0.00000 0.00000 0.00000 + C 4.51700 2.66313 2.71336 -0.04238 -0.02547 -0.03180 504.25850 491.00308 452.39848 0.00001 0.00000 0.00000 0.00000 + C 3.60814 -0.00911 0.00755 -0.00730 -0.01457 0.02610 436.62123 1256.96769 -1230.17575 0.00397 0.00000 0.00000 0.00000 + C 4.46388 0.83231 0.96469 0.02288 0.03285 -0.05895 -496.61500 -2497.64010 1135.49777 -0.00619 0.00000 0.00000 0.00000 +16 +time= 129.000 (fs) Energy= -92.30764 (Hartree) Temperature= 2054.300 (Given Temp.= 970.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07980 3.56698 3.59908 0.03208 0.02359 -0.04280 -1777.53085 -72.37606 749.54766 -0.00767 0.00000 0.00000 0.00000 + C 0.82142 4.48318 4.42809 0.00689 -0.01997 0.00536 -1068.10710 719.33394 -497.97845 0.00047 0.00000 0.00000 0.00000 + C -0.02567 1.86377 1.68324 0.02072 -0.03516 0.08431 -122.09993 258.29028 -849.47909 -0.00179 0.00000 0.00000 0.00000 + C 0.87180 2.70320 2.70728 -0.00617 0.00655 -0.04628 -597.28144 573.53846 98.90096 0.00192 0.00000 0.00000 0.00000 + C 1.72645 0.02988 1.78974 0.02633 0.00065 -0.00669 -1197.52760 791.63509 -946.09735 -0.00335 0.00000 0.00000 0.00000 + C 2.62792 0.91461 2.62526 -0.01273 0.00468 0.01321 -1069.10901 -137.65492 -1739.68810 -0.00000 0.00000 0.00000 0.00000 + C 1.72611 1.80753 3.49153 0.02687 -0.03107 0.08513 -970.83257 2135.57455 -1109.15118 0.00342 0.00000 0.00000 0.00000 + C 2.65731 2.72618 4.45546 -0.04213 0.00210 -0.07029 3451.77463 28.68365 1857.53090 0.00621 0.00000 0.00000 0.00000 + C 1.78405 1.69397 0.00751 0.02935 0.03499 -0.00618 350.56710 -287.88722 1906.60722 -0.00802 0.00000 0.00000 0.00000 + C 2.69755 2.66697 0.91222 -0.02210 -0.04855 -0.01805 1412.34019 306.01020 1352.44676 0.00941 0.00000 0.00000 0.00000 + C 1.89577 3.53361 1.81775 -0.07293 -0.02009 0.01430 2193.92236 -1163.65424 -731.05347 0.00145 0.00000 0.00000 0.00000 + C 2.74522 4.37531 2.65385 -0.00370 0.07998 -0.00590 481.63709 -1457.78145 835.83522 -0.00542 0.00000 0.00000 0.00000 + C 3.55935 1.75656 1.74240 0.03162 0.00900 0.06069 -1435.64631 -886.85038 -1026.01006 0.00408 0.00000 0.00000 0.00000 + C 4.52045 2.66716 2.71672 -0.04441 -0.02746 -0.03696 344.57541 402.42744 335.31465 -0.00057 0.00000 0.00000 0.00000 + C 3.61236 0.00332 -0.00411 0.00194 -0.03786 0.04598 422.15999 1242.93581 -1166.28841 0.00842 0.00000 0.00000 0.00000 + C 4.45970 0.80778 0.97398 0.02851 0.05743 -0.07548 -418.84196 -2452.22516 929.56274 -0.00856 0.00000 0.00000 0.00000 +16 +time= 130.000 (fs) Energy= -92.27834 (Hartree) Temperature= 1829.795 (Given Temp.= 969.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09680 3.56723 3.60501 0.04070 0.02991 -0.05567 -1700.13690 24.69949 593.83481 -0.01155 0.00000 0.00000 0.00000 + C 0.81068 4.48977 4.42318 0.00831 -0.02382 0.00630 -1073.66400 658.96019 -491.59527 -0.00010 0.00000 0.00000 0.00000 + C -0.02606 1.86496 1.67801 0.03312 -0.04329 0.10256 -39.02014 119.23755 -522.77866 0.00073 0.00000 0.00000 0.00000 + C 0.86538 2.70940 2.70635 -0.00316 0.00758 -0.04821 -642.51140 619.87722 -92.43604 0.00217 0.00000 0.00000 0.00000 + C 1.71519 0.03808 1.77969 0.03666 -0.01026 -0.00209 -1125.54985 820.21121 -1004.82357 -0.00319 0.00000 0.00000 0.00000 + C 2.61635 0.91339 2.60786 -0.02483 0.01549 0.02441 -1157.11127 -122.10197 -1740.40411 -0.00005 0.00000 0.00000 0.00000 + C 1.71721 1.82827 3.48366 0.04183 -0.05086 0.09470 -889.27409 2074.21865 -787.35584 0.00334 0.00000 0.00000 0.00000 + C 2.69117 2.72656 4.47168 -0.07870 0.01933 -0.09795 3386.07061 38.73375 1622.03032 0.00793 0.00000 0.00000 0.00000 + C 1.78890 1.69247 0.02693 0.02601 0.03833 -0.01874 485.15023 -149.87077 1942.02544 -0.01182 0.00000 0.00000 0.00000 + C 2.71120 2.66809 0.92542 -0.03100 -0.05761 -0.02948 1364.99664 112.21438 1320.15713 0.01289 0.00000 0.00000 0.00000 + C 1.91536 3.52076 1.81081 -0.08729 -0.01270 0.03096 1958.22615 -1285.27586 -694.63536 0.00177 0.00000 0.00000 0.00000 + C 2.75004 4.36363 2.66223 -0.01222 0.09320 -0.01539 481.60702 -1168.46527 837.91796 -0.00890 0.00000 0.00000 0.00000 + C 3.54586 1.74779 1.73435 0.04909 0.00245 0.07328 -1349.14969 -877.33593 -804.23498 0.00599 0.00000 0.00000 0.00000 + C 4.52214 2.67016 2.71862 -0.04371 -0.02794 -0.04041 169.06659 300.33688 190.78023 -0.00127 0.00000 0.00000 0.00000 + C 3.61680 0.01456 -0.01422 0.01217 -0.06001 0.06301 443.88991 1124.28867 -1010.82927 0.01306 0.00000 0.00000 0.00000 + C 4.45657 0.78489 0.98041 0.03288 0.07940 -0.08665 -312.58980 -2289.72821 642.34722 -0.01099 0.00000 0.00000 0.00000 +16 +time= 131.000 (fs) Energy= -92.24815 (Hartree) Temperature= 1521.025 (Given Temp.= 968.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11258 3.56874 3.60878 0.04677 0.03391 -0.06645 -1577.36272 151.02734 376.97624 -0.01504 0.00000 0.00000 0.00000 + C 0.79999 4.49555 4.41838 0.01114 -0.02635 0.00761 -1069.06034 577.86977 -479.21875 -0.00029 0.00000 0.00000 0.00000 + C -0.02507 1.86437 1.67693 0.04237 -0.04955 0.11582 98.79827 -58.68330 -107.66091 0.00418 0.00000 0.00000 0.00000 + C 0.85864 2.71609 2.70338 0.00107 0.00617 -0.04704 -673.82318 669.33435 -297.36466 0.00211 0.00000 0.00000 0.00000 + C 1.70516 0.04609 1.76927 0.04333 -0.02096 0.00168 -1003.53170 800.51870 -1042.08741 -0.00270 0.00000 0.00000 0.00000 + C 2.60342 0.91279 2.59099 -0.03369 0.02502 0.03617 -1293.79683 -60.38826 -1687.26927 0.00043 0.00000 0.00000 0.00000 + C 1.70982 1.84746 3.47953 0.05281 -0.06635 0.09864 -738.93864 1919.67359 -412.64354 0.00207 0.00000 0.00000 0.00000 + C 2.72269 2.72777 4.48425 -0.10973 0.03391 -0.11907 3151.57205 121.06315 1256.91335 0.00871 0.00000 0.00000 0.00000 + C 1.79498 1.69253 0.04611 0.02109 0.04039 -0.03091 607.93556 6.82303 1918.01488 -0.01577 0.00000 0.00000 0.00000 + C 2.72393 2.66683 0.93776 -0.03787 -0.06346 -0.04060 1273.55270 -125.97477 1233.58851 0.01571 0.00000 0.00000 0.00000 + C 1.93183 3.50701 1.80496 -0.09901 -0.00258 0.04526 1647.46310 -1374.55158 -584.55828 0.00237 0.00000 0.00000 0.00000 + C 2.75448 4.35552 2.67020 -0.02061 0.10159 -0.02325 443.98856 -810.40550 796.84529 -0.01174 0.00000 0.00000 0.00000 + C 3.53404 1.73887 1.72915 0.06403 -0.00422 0.08243 -1181.32965 -891.58900 -519.80891 0.00805 0.00000 0.00000 0.00000 + C 4.52205 2.67208 2.71889 -0.04033 -0.02765 -0.04208 -9.40426 191.86747 26.57980 -0.00242 0.00000 0.00000 0.00000 + C 3.62188 0.02361 -0.02197 0.02151 -0.07843 0.07495 507.45899 904.58121 -775.30785 0.01753 0.00000 0.00000 0.00000 + C 4.45473 0.76467 0.98338 0.03685 0.09778 -0.09216 -183.52191 -2021.16621 297.00150 -0.01318 0.00000 0.00000 0.00000 +16 +time= 132.000 (fs) Energy= -92.22353 (Hartree) Temperature= 1219.607 (Given Temp.= 967.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12680 3.57171 3.60986 0.05002 0.03514 -0.07420 -1421.74375 297.10437 108.09614 -0.01791 0.00000 0.00000 0.00000 + C 0.78950 4.50037 4.41379 0.01565 -0.02764 0.00951 -1049.67461 482.48504 -459.88073 -0.00021 0.00000 0.00000 0.00000 + C -0.02228 1.86170 1.68067 0.04556 -0.05147 0.12156 278.79763 -267.46698 374.30627 0.00772 0.00000 0.00000 0.00000 + C 0.85178 2.72322 2.69836 0.00693 0.00204 -0.04234 -686.51308 712.48239 -502.19319 0.00216 0.00000 0.00000 0.00000 + C 1.69668 0.05342 1.75865 0.04595 -0.03066 0.00419 -847.68070 733.43362 -1061.95323 -0.00178 0.00000 0.00000 0.00000 + C 2.58874 0.91322 2.57520 -0.03818 0.03223 0.04821 -1467.88767 43.04711 -1579.18312 0.00115 0.00000 0.00000 0.00000 + C 1.70446 1.86437 3.47943 0.05862 -0.07637 0.09731 -536.62559 1691.11816 -10.39823 -0.00050 0.00000 0.00000 0.00000 + C 2.75042 2.73044 4.49215 -0.13181 0.04224 -0.13072 2772.71958 266.35655 790.20057 0.00892 0.00000 0.00000 0.00000 + C 1.80210 1.69430 0.06449 0.01460 0.04112 -0.04256 711.85556 176.34860 1837.35017 -0.01924 0.00000 0.00000 0.00000 + C 2.73541 2.66288 0.94871 -0.04255 -0.06536 -0.05078 1147.61695 -394.72119 1094.82955 0.01805 0.00000 0.00000 0.00000 + C 1.94458 3.49281 1.80086 -0.10814 0.00942 0.05561 1275.05236 -1420.28688 -410.24668 0.00289 0.00000 0.00000 0.00000 + C 2.75817 4.35147 2.67740 -0.02698 0.10432 -0.02793 369.10626 -405.54065 719.60915 -0.01413 0.00000 0.00000 0.00000 + C 3.52461 1.72955 1.72727 0.07559 -0.00982 0.08751 -943.32140 -931.85507 -188.19113 0.01004 0.00000 0.00000 0.00000 + C 4.52026 2.67289 2.71740 -0.03448 -0.02736 -0.04190 -178.43890 81.19189 -149.22724 -0.00394 0.00000 0.00000 0.00000 + C 3.62798 0.02960 -0.02679 0.02793 -0.09072 0.07983 610.58556 599.47340 -481.55188 0.02126 0.00000 0.00000 0.00000 + C 4.45440 0.74804 0.98256 0.04101 0.11192 -0.09206 -33.84819 -1663.17036 -81.56642 -0.01449 0.00000 0.00000 0.00000 +16 +time= 133.000 (fs) Energy= -92.20930 (Hartree) Temperature= 1011.671 (Given Temp.= 966.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13926 3.57623 3.60786 0.05068 0.03330 -0.07818 -1246.90866 451.64289 -200.11591 -0.02035 0.00000 0.00000 0.00000 + C 0.77940 4.50416 4.40947 0.02193 -0.02790 0.01201 -1009.62637 378.78589 -431.59048 0.00023 0.00000 0.00000 0.00000 + C -0.01752 1.85681 1.68959 0.04108 -0.04718 0.11779 476.30721 -489.08814 891.77851 0.01083 0.00000 0.00000 0.00000 + C 0.84503 2.73060 2.69144 0.01427 -0.00458 -0.03374 -674.14890 738.59617 -691.89900 0.00264 0.00000 0.00000 0.00000 + C 1.68992 0.05966 1.74795 0.04460 -0.03876 0.00501 -675.92437 623.23537 -1070.55707 -0.00080 0.00000 0.00000 0.00000 + C 2.57210 0.91501 2.56103 -0.03758 0.03652 0.06029 -1663.29677 179.22222 -1416.14896 0.00196 0.00000 0.00000 0.00000 + C 1.70142 1.87850 3.48339 0.05902 -0.08058 0.09115 -304.30281 1412.89668 396.25645 -0.00408 0.00000 0.00000 0.00000 + C 2.77330 2.73494 4.49477 -0.14359 0.04199 -0.13081 2288.62345 449.84989 262.05807 0.00855 0.00000 0.00000 0.00000 + C 1.81000 1.69783 0.08152 0.00674 0.04029 -0.05366 790.33002 352.95400 1703.60474 -0.02154 0.00000 0.00000 0.00000 + C 2.74539 2.65611 0.95779 -0.04513 -0.06280 -0.05907 997.54512 -677.58560 908.60859 0.02029 0.00000 0.00000 0.00000 + C 1.95312 3.47866 1.79898 -0.11431 0.02230 0.06072 853.60671 -1415.14296 -187.81644 0.00303 0.00000 0.00000 0.00000 + C 2.76082 4.35168 2.68360 -0.02993 0.10090 -0.02832 265.24242 21.42517 619.88351 -0.01631 0.00000 0.00000 0.00000 + C 3.51811 1.71960 1.72900 0.08293 -0.01344 0.08787 -649.87401 -995.35239 173.11111 0.01162 0.00000 0.00000 0.00000 + C 4.51699 2.67258 2.71411 -0.02652 -0.02749 -0.03985 -326.97755 -31.08374 -328.52845 -0.00563 0.00000 0.00000 0.00000 + C 3.63541 0.03195 -0.02838 0.02973 -0.09524 0.07651 742.39611 234.64525 -159.49576 0.02413 0.00000 0.00000 0.00000 + C 4.45577 0.73569 0.97787 0.04572 0.12153 -0.08659 137.00839 -1235.00070 -469.14889 -0.01457 0.00000 0.00000 0.00000 +16 +time= 134.000 (fs) Energy= -92.20703 (Hartree) Temperature= 949.718 (Given Temp.= 965.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14991 3.58225 3.60254 0.04900 0.02847 -0.07805 -1064.74508 602.12114 -532.32659 -0.02255 0.00000 0.00000 0.00000 + C 0.76998 4.50688 4.40555 0.02957 -0.02729 0.01514 -942.05501 271.46905 -391.99056 0.00091 0.00000 0.00000 0.00000 + C -0.01092 1.84983 1.70365 0.02937 -0.03655 0.10407 659.73719 -697.96883 1405.77905 0.01336 0.00000 0.00000 0.00000 + C 0.83873 2.73798 2.68294 0.02242 -0.01266 -0.02135 -630.54414 737.47106 -850.01800 0.00370 0.00000 0.00000 0.00000 + C 1.68487 0.06442 1.73719 0.03992 -0.04499 0.00407 -505.44210 476.32718 -1075.61524 0.00011 0.00000 0.00000 0.00000 + C 2.55350 0.91838 2.54905 -0.03171 0.03752 0.07188 -1860.41152 336.64418 -1198.23685 0.00265 0.00000 0.00000 0.00000 + C 1.70077 1.88960 3.49126 0.05465 -0.07960 0.08068 -64.56345 1109.98192 786.86967 -0.00756 0.00000 0.00000 0.00000 + C 2.79073 2.74130 4.49198 -0.14564 0.03294 -0.11898 1742.91055 636.66939 -279.27425 0.00712 0.00000 0.00000 0.00000 + C 1.81838 1.70313 0.09672 -0.00207 0.03779 -0.06408 837.62197 530.33014 1519.71710 -0.02214 0.00000 0.00000 0.00000 + C 2.75371 2.64654 0.96462 -0.04605 -0.05563 -0.06422 832.76448 -956.34032 682.99768 0.02259 0.00000 0.00000 0.00000 + C 1.95708 3.46510 1.79960 -0.11674 0.03500 0.05986 395.92511 -1355.54466 61.44784 0.00262 0.00000 0.00000 0.00000 + C 2.76229 4.35613 2.68876 -0.02901 0.09140 -0.02407 146.48171 444.42277 516.00549 -0.01853 0.00000 0.00000 0.00000 + C 3.51493 1.70885 1.73445 0.08569 -0.01439 0.08303 -318.39954 -1075.21429 544.64309 0.01240 0.00000 0.00000 0.00000 + C 4.51253 2.67111 2.70908 -0.01710 -0.02814 -0.03600 -445.71107 -146.56688 -503.46771 -0.00736 0.00000 0.00000 0.00000 + C 3.64425 0.03037 -0.02682 0.02620 -0.09152 0.06501 884.74587 -157.91640 156.50106 0.02619 0.00000 0.00000 0.00000 + C 4.45908 0.72813 0.96944 0.05082 0.12638 -0.07577 331.68504 -755.88545 -843.03179 -0.01353 0.00000 0.00000 0.00000 +16 +time= 135.000 (fs) Energy= -92.21481 (Hartree) Temperature= 1038.575 (Given Temp.= 964.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15876 3.58961 3.59382 0.04568 0.02117 -0.07386 -885.13304 736.07510 -872.02809 -0.02476 0.00000 0.00000 0.00000 + C 0.76157 4.50852 4.40217 0.03783 -0.02599 0.01867 -840.80104 164.12522 -338.39277 0.00162 0.00000 0.00000 0.00000 + C -0.00293 1.84115 1.72240 0.01278 -0.02133 0.08147 798.67510 -867.36514 1874.72950 0.01530 0.00000 0.00000 0.00000 + C 0.83321 2.74500 2.67334 0.03014 -0.02072 -0.00579 -551.70939 702.56331 -960.12492 0.00517 0.00000 0.00000 0.00000 + C 1.68136 0.06742 1.72634 0.03283 -0.04903 0.00160 -350.38560 299.84817 -1084.78883 0.00077 0.00000 0.00000 0.00000 + C 2.53312 0.92340 2.53979 -0.02083 0.03522 0.08222 -2037.64873 502.08292 -926.59443 0.00328 0.00000 0.00000 0.00000 + C 1.70240 1.89764 3.50269 0.04661 -0.07473 0.06658 162.72275 803.95688 1143.07675 -0.01013 0.00000 0.00000 0.00000 + C 2.80249 2.74920 4.48414 -0.14023 0.01682 -0.09720 1175.59989 790.14726 -784.15309 0.00487 0.00000 0.00000 0.00000 + C 1.82687 1.71015 0.10960 -0.01134 0.03335 -0.07357 849.27571 701.52212 1287.82230 -0.02068 0.00000 0.00000 0.00000 + C 2.76032 2.63443 0.96893 -0.04547 -0.04409 -0.06508 660.27435 -1211.76715 430.39595 0.02463 0.00000 0.00000 0.00000 + C 1.95625 3.45269 1.80273 -0.11433 0.04660 0.05302 -82.83135 -1241.35913 313.09017 0.00155 0.00000 0.00000 0.00000 + C 2.76258 4.36450 2.69303 -0.02488 0.07664 -0.01582 28.78518 837.89845 427.37913 -0.02062 0.00000 0.00000 0.00000 + C 3.51526 1.69724 1.74350 0.08359 -0.01219 0.07289 32.66323 -1160.95911 904.84257 0.01206 0.00000 0.00000 0.00000 + C 4.50726 2.66844 2.70241 -0.00681 -0.02920 -0.03048 -527.79231 -267.52274 -666.52597 -0.00880 0.00000 0.00000 0.00000 + C 3.65441 0.02493 -0.02250 0.01771 -0.08014 0.04651 1015.80890 -544.31080 431.95083 0.02737 0.00000 0.00000 0.00000 + C 4.46461 0.72569 0.95763 0.05566 0.12621 -0.06001 552.49633 -244.93536 -1180.67909 -0.01163 0.00000 0.00000 0.00000 +16 +time= 136.000 (fs) Energy= -92.22822 (Hartree) Temperature= 1239.372 (Given Temp.= 963.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.16591 3.59803 3.58180 0.04117 0.01204 -0.06594 -714.70661 842.42648 -1201.95963 -0.02702 0.00000 0.00000 0.00000 + C 0.75455 4.50911 4.39948 0.04568 -0.02401 0.02235 -702.16223 59.63204 -268.59773 0.00221 0.00000 0.00000 0.00000 + C 0.00578 1.83138 1.74499 -0.00517 -0.00451 0.05256 871.33342 -976.74170 2259.63740 0.01692 0.00000 0.00000 0.00000 + C 0.82883 2.75133 2.66326 0.03608 -0.02739 0.01196 -438.40205 632.86095 -1007.35304 0.00680 0.00000 0.00000 0.00000 + C 1.67915 0.06844 1.71530 0.02447 -0.05067 -0.00162 -221.05416 102.18574 -1104.08121 0.00105 0.00000 0.00000 0.00000 + C 2.51140 0.93001 2.53374 -0.00573 0.02988 0.09047 -2172.71339 661.68893 -604.85992 0.00369 0.00000 0.00000 0.00000 + C 1.70602 1.90275 3.51717 0.03621 -0.06725 0.04956 361.82697 510.71897 1448.35303 -0.01144 0.00000 0.00000 0.00000 + C 2.80866 2.75800 4.47204 -0.13020 -0.00318 -0.06857 617.05576 879.57443 -1209.63102 0.00220 0.00000 0.00000 0.00000 + C 1.83509 1.71873 0.11970 -0.02055 0.02683 -0.08189 822.21734 858.01145 1010.22547 -0.01742 0.00000 0.00000 0.00000 + C 2.76518 2.62018 0.97061 -0.04351 -0.02885 -0.06102 485.94050 -1424.51391 168.00167 0.02607 0.00000 0.00000 0.00000 + C 1.95062 3.44194 1.80815 -0.10609 0.05669 0.04074 -562.82201 -1075.40496 542.00971 -0.00023 0.00000 0.00000 0.00000 + C 2.76183 4.37629 2.69674 -0.01898 0.05778 -0.00490 -74.35991 1178.70215 370.99428 -0.02207 0.00000 0.00000 0.00000 + C 3.51909 1.68485 1.75581 0.07670 -0.00690 0.05787 383.41132 -1239.05704 1230.89350 0.01041 0.00000 0.00000 0.00000 + C 4.50157 2.66448 2.69431 0.00362 -0.03025 -0.02357 -568.47273 -395.62592 -810.10044 -0.00953 0.00000 0.00000 0.00000 + C 3.66555 0.01601 -0.01613 0.00604 -0.06239 0.02326 1114.22185 -892.09519 636.43534 0.02755 0.00000 0.00000 0.00000 + C 4.47259 0.72846 0.94303 0.05912 0.12063 -0.04009 798.68593 277.63759 -1459.96743 -0.00917 0.00000 0.00000 0.00000 +16 +time= 137.000 (fs) Energy= -92.24209 (Hartree) Temperature= 1487.190 (Given Temp.= 962.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.17149 3.60715 3.56675 0.03613 0.00191 -0.05478 -558.27323 911.99939 -1504.82980 -0.02899 0.00000 0.00000 0.00000 + C 0.74928 4.50872 4.39767 0.05204 -0.02141 0.02556 -526.60553 -39.00796 -181.47160 0.00224 0.00000 0.00000 0.00000 + C 0.01447 1.82121 1.77029 -0.02158 0.01112 0.02036 869.51397 -1017.03464 2529.59472 0.01902 0.00000 0.00000 0.00000 + C 0.82586 2.75666 2.65346 0.03894 -0.03180 0.03047 -297.07071 532.89339 -980.16921 0.00817 0.00000 0.00000 0.00000 + C 1.67792 0.06737 1.70394 0.01590 -0.04965 -0.00462 -123.38411 -106.97904 -1135.84557 0.00084 0.00000 0.00000 0.00000 + C 2.48895 0.93803 2.53133 0.01237 0.02186 0.09534 -2244.95343 801.81986 -240.44373 0.00346 0.00000 0.00000 0.00000 + C 1.71123 1.90516 3.53405 0.02467 -0.05813 0.03032 521.61630 241.37693 1687.63439 -0.01115 0.00000 0.00000 0.00000 + C 2.80953 2.76686 4.45680 -0.11770 -0.02365 -0.03649 86.81973 886.35381 -1523.64871 -0.00075 0.00000 0.00000 0.00000 + C 1.84264 1.72862 0.12660 -0.02940 0.01824 -0.08873 754.99378 989.78376 690.16380 -0.01268 0.00000 0.00000 0.00000 + C 2.76833 2.60442 0.96977 -0.04010 -0.01084 -0.05234 315.20313 -1576.58021 -83.66779 0.02653 0.00000 0.00000 0.00000 + C 1.94043 3.43332 1.81539 -0.09187 0.06505 0.02439 -1018.65717 -862.05591 724.14213 -0.00234 0.00000 0.00000 0.00000 + C 2.76028 4.39076 2.70032 -0.01290 0.03636 0.00707 -155.06667 1447.03988 358.49649 -0.02265 0.00000 0.00000 0.00000 + C 3.52622 1.67190 1.77081 0.06533 0.00105 0.03886 712.93335 -1295.20694 1500.03436 0.00778 0.00000 0.00000 0.00000 + C 4.49591 2.65918 2.68504 0.01348 -0.03080 -0.01572 -565.75282 -530.53479 -927.07332 -0.00957 0.00000 0.00000 0.00000 + C 3.67720 0.00428 -0.00866 -0.00655 -0.04000 -0.00173 1164.67010 -1172.46507 747.59160 0.02685 0.00000 0.00000 0.00000 + C 4.48323 0.73635 0.92643 0.05974 0.10932 -0.01720 1064.01330 788.59753 -1660.50777 -0.00674 0.00000 0.00000 0.00000 +16 +time= 138.000 (fs) Energy= -92.25200 (Hartree) Temperature= 1712.609 (Given Temp.= 961.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.17567 3.61654 3.54911 0.03120 -0.00832 -0.04089 -418.13494 938.50760 -1763.74873 -0.03019 0.00000 0.00000 0.00000 + C 0.74609 4.50743 4.39688 0.05606 -0.01820 0.02761 -319.38553 -128.84304 -78.56044 0.00170 0.00000 0.00000 0.00000 + C 0.02244 1.81131 1.79694 -0.03436 0.02382 -0.01199 797.11079 -990.48414 2664.80357 0.02177 0.00000 0.00000 0.00000 + C 0.82446 2.76077 2.64473 0.03789 -0.03372 0.04822 -139.98361 411.07018 -872.67390 0.00900 0.00000 0.00000 0.00000 + C 1.67733 0.06421 1.69216 0.00796 -0.04586 -0.00627 -59.07476 -316.06554 -1177.94586 0.00022 0.00000 0.00000 0.00000 + C 2.46657 0.94713 2.53286 0.03214 0.01146 0.09601 -2237.61189 909.42386 152.68627 0.00206 0.00000 0.00000 0.00000 + C 1.71759 1.90520 3.55252 0.01314 -0.04774 0.00983 635.41201 3.82031 1847.65620 -0.00941 0.00000 0.00000 0.00000 + C 2.80550 2.77492 4.43974 -0.10388 -0.04187 -0.00408 -402.53388 805.60847 -1706.56269 -0.00341 0.00000 0.00000 0.00000 + C 1.84912 1.73948 0.12993 -0.03743 0.00792 -0.09359 647.67431 1086.03390 333.22084 -0.00698 0.00000 0.00000 0.00000 + C 2.76987 2.58789 0.96673 -0.03520 0.00870 -0.04020 154.42270 -1652.90303 -304.07911 0.02563 0.00000 0.00000 0.00000 + C 1.92621 3.42724 1.82379 -0.07211 0.07187 0.00562 -1422.17237 -607.24869 840.20663 -0.00405 0.00000 0.00000 0.00000 + C 2.75817 4.40704 2.70427 -0.00801 0.01368 0.01862 -211.63709 1628.04222 394.95019 -0.02230 0.00000 0.00000 0.00000 + C 3.53622 1.65873 1.78773 0.05026 0.01057 0.01714 1000.30354 -1316.25144 1691.96195 0.00469 0.00000 0.00000 0.00000 + C 4.49071 2.65248 2.67493 0.02219 -0.03024 -0.00736 -520.35063 -669.35070 -1011.37316 -0.00889 0.00000 0.00000 0.00000 + C 3.68881 -0.00934 -0.00111 -0.01786 -0.01487 -0.02559 1160.90255 -1362.50108 755.07807 0.02521 0.00000 0.00000 0.00000 + C 4.49658 0.74896 0.90877 0.05629 0.09179 0.00721 1335.05881 1261.14112 -1765.61984 -0.00504 0.00000 0.00000 0.00000 +16 +time= 139.000 (fs) Energy= -92.25520 (Hartree) Temperature= 1859.970 (Given Temp.= 960.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.17862 3.62574 3.52948 0.02682 -0.01793 -0.02464 -294.49981 919.53353 -1963.25119 -0.03052 0.00000 0.00000 0.00000 + C 0.74518 4.50537 4.39723 0.05720 -0.01448 0.02782 -90.49956 -206.57092 35.16976 0.00118 0.00000 0.00000 0.00000 + C 0.02912 1.80224 1.82352 -0.04284 0.03318 -0.04231 667.42534 -907.18677 2658.54902 0.02341 0.00000 0.00000 0.00000 + C 0.82462 2.76355 2.63787 0.03282 -0.03365 0.06386 16.11549 277.51074 -686.07216 0.00966 0.00000 0.00000 0.00000 + C 1.67707 0.05909 1.67993 0.00127 -0.03950 -0.00578 -26.42206 -512.15525 -1223.52895 -0.00069 0.00000 0.00000 0.00000 + C 2.44517 0.95685 2.53841 0.05200 -0.00095 0.09192 -2139.96500 972.40919 555.32985 -0.00041 0.00000 0.00000 0.00000 + C 1.72460 1.90325 3.57171 0.00257 -0.03605 -0.01122 701.06163 -194.85032 1918.93983 -0.00702 0.00000 0.00000 0.00000 + C 2.79708 2.78136 4.42222 -0.08890 -0.05623 0.02632 -841.72753 644.56365 -1751.71129 -0.00473 0.00000 0.00000 0.00000 + C 1.85415 1.75086 0.12942 -0.04426 -0.00348 -0.09587 502.74565 1137.15440 -51.52339 -0.00090 0.00000 0.00000 0.00000 + C 2.76998 2.57145 0.96196 -0.02908 0.02852 -0.02643 10.65803 -1643.56310 -476.71624 0.02317 0.00000 0.00000 0.00000 + C 1.90876 3.42407 1.83256 -0.04770 0.07736 -0.01378 -1745.68259 -317.37927 877.35101 -0.00484 0.00000 0.00000 0.00000 + C 2.75568 4.42416 2.70906 -0.00497 -0.00902 0.02850 -248.04121 1712.08378 478.97001 -0.02068 0.00000 0.00000 0.00000 + C 3.54849 1.64580 1.80564 0.03273 0.02062 -0.00530 1226.70501 -1293.56506 1791.17054 0.00156 0.00000 0.00000 0.00000 + C 4.48635 2.64442 2.66434 0.02930 -0.02810 0.00098 -435.95581 -806.15620 -1058.76645 -0.00766 0.00000 0.00000 0.00000 + C 3.69987 -0.02381 0.00550 -0.02671 0.01092 -0.04577 1105.98517 -1446.61059 660.74534 0.02260 0.00000 0.00000 0.00000 + C 4.51251 0.76561 0.89113 0.04801 0.06813 0.03164 1592.09725 1664.78218 -1764.65570 -0.00414 0.00000 0.00000 0.00000 +16 +time= 140.000 (fs) Energy= -92.25095 (Hartree) Temperature= 1898.440 (Given Temp.= 959.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.18048 3.63430 3.50858 0.02332 -0.02639 -0.00655 -186.10207 856.43112 -2089.86313 -0.03004 0.00000 0.00000 0.00000 + C 0.74665 4.50268 4.39874 0.05517 -0.01030 0.02560 146.77366 -269.16838 151.35012 0.00087 0.00000 0.00000 0.00000 + C 0.03410 1.79444 1.84867 -0.04696 0.03919 -0.06834 497.85426 -780.14747 2515.23534 0.02306 0.00000 0.00000 0.00000 + C 0.82615 2.76496 2.63359 0.02443 -0.03221 0.07608 153.28997 141.10754 -428.84469 0.01039 0.00000 0.00000 0.00000 + C 1.67686 0.05226 1.66730 -0.00386 -0.03123 -0.00263 -20.99579 -682.58422 -1262.57194 -0.00167 0.00000 0.00000 0.00000 + C 2.42568 0.96666 2.54786 0.07035 -0.01465 0.08315 -1949.50392 980.56594 944.53507 -0.00376 0.00000 0.00000 0.00000 + C 1.73180 1.89978 3.59067 -0.00619 -0.02302 -0.03191 720.83040 -347.03481 1895.85342 -0.00433 0.00000 0.00000 0.00000 + C 2.78487 2.78555 4.40558 -0.07234 -0.06576 0.05277 -1221.42703 418.72246 -1663.73081 -0.00483 0.00000 0.00000 0.00000 + C 1.85740 1.76222 0.12491 -0.04938 -0.01493 -0.09489 325.24459 1136.83839 -450.93855 0.00520 0.00000 0.00000 0.00000 + C 2.76888 2.55600 0.95604 -0.02237 0.04722 -0.01297 -109.71810 -1544.94390 -592.50562 0.01938 0.00000 0.00000 0.00000 + C 1.88910 3.42408 1.84087 -0.02028 0.08150 -0.03197 -1965.09420 0.68362 830.83080 -0.00477 0.00000 0.00000 0.00000 + C 2.75297 4.44112 2.71510 -0.00372 -0.03058 0.03571 -271.30354 1695.78476 603.44179 -0.01769 0.00000 0.00000 0.00000 + C 3.56227 1.63356 1.82355 0.01413 0.03009 -0.02681 1378.38464 -1223.51920 1791.15285 -0.00114 0.00000 0.00000 0.00000 + C 4.48316 2.63510 2.65366 0.03463 -0.02393 0.00883 -318.97570 -932.77615 -1067.69378 -0.00632 0.00000 0.00000 0.00000 + C 3.70996 -0.03800 0.01029 -0.03310 0.03515 -0.06058 1008.91532 -1418.77356 478.46370 0.01920 0.00000 0.00000 0.00000 + C 4.53062 0.78529 0.87458 0.03498 0.03958 0.05444 1811.82749 1968.81386 -1654.71457 -0.00354 0.00000 0.00000 0.00000 +16 +time= 141.000 (fs) Energy= -92.24046 (Hartree) Temperature= 1827.676 (Given Temp.= 958.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.18139 3.64184 3.48725 0.02087 -0.03337 0.01266 -90.49301 753.76201 -2133.69526 -0.02872 0.00000 0.00000 0.00000 + C 0.75042 4.49954 4.40133 0.05006 -0.00567 0.02064 377.24651 -314.01394 258.82691 0.00077 0.00000 0.00000 0.00000 + C 0.03717 1.78820 1.87119 -0.04739 0.04205 -0.08867 307.21180 -623.60970 2251.61243 0.02120 0.00000 0.00000 0.00000 + C 0.82871 2.76504 2.63242 0.01415 -0.02994 0.08368 256.22602 8.58628 -116.42285 0.01050 0.00000 0.00000 0.00000 + C 1.67649 0.04409 1.65447 -0.00738 -0.02188 0.00301 -36.85619 -817.58929 -1283.52650 -0.00244 0.00000 0.00000 0.00000 + C 2.40895 0.97593 2.56083 0.08589 -0.02879 0.07052 -1672.70355 927.64607 1297.24927 -0.00796 0.00000 0.00000 0.00000 + C 1.73882 1.89533 3.60846 -0.01255 -0.00888 -0.05133 701.19504 -445.28263 1778.50798 -0.00157 0.00000 0.00000 0.00000 + C 2.76956 2.78704 4.39100 -0.05374 -0.07020 0.07372 -1531.12638 149.16033 -1457.92405 -0.00407 0.00000 0.00000 0.00000 + C 1.85863 1.77306 0.11642 -0.05223 -0.02540 -0.08996 123.15777 1083.98519 -848.38923 0.01086 0.00000 0.00000 0.00000 + C 2.76685 2.54239 0.94953 -0.01596 0.06352 -0.00164 -203.13295 -1361.15073 -651.02540 0.01513 0.00000 0.00000 0.00000 + C 1.86846 3.42747 1.84792 0.00802 0.08407 -0.04710 -2064.60254 339.07639 704.74763 -0.00411 0.00000 0.00000 0.00000 + C 2.75009 4.45694 2.72266 -0.00372 -0.05000 0.03935 -288.60326 1582.42297 756.50037 -0.01383 0.00000 0.00000 0.00000 + C 3.57676 1.62248 1.84049 -0.00433 0.03835 -0.04584 1448.30969 -1108.27290 1694.12780 -0.00344 0.00000 0.00000 0.00000 + C 4.48139 2.62470 2.64327 0.03793 -0.01769 0.01554 -177.45809 -1039.47976 -1039.53415 -0.00491 0.00000 0.00000 0.00000 + C 3.71876 -0.05084 0.01259 -0.03801 0.05563 -0.06913 879.84316 -1284.08267 230.84483 0.01502 0.00000 0.00000 0.00000 + C 4.55034 0.80678 0.86016 0.01827 0.00813 0.07429 1971.78597 2148.84238 -1441.89979 -0.00246 0.00000 0.00000 0.00000 +16 +time= 142.000 (fs) Energy= -92.22631 (Hartree) Temperature= 1674.525 (Given Temp.= 957.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.18143 3.64802 3.46635 0.01951 -0.03877 0.03250 -4.35450 618.52309 -2089.64533 -0.02673 0.00000 0.00000 0.00000 + C 0.75629 4.49615 4.40479 0.04216 -0.00054 0.01308 586.17196 -338.73239 345.40423 0.00091 0.00000 0.00000 0.00000 + C 0.03829 1.78368 1.89012 -0.04542 0.04208 -0.10234 112.12621 -451.86578 1893.26993 0.01784 0.00000 0.00000 0.00000 + C 0.83187 2.76389 2.63472 0.00378 -0.02686 0.08561 315.89898 -115.37295 229.85972 0.00968 0.00000 0.00000 0.00000 + C 1.67581 0.03497 1.64171 -0.00926 -0.01249 0.01093 -67.56124 -911.45635 -1276.07496 -0.00293 0.00000 0.00000 0.00000 + C 2.39572 0.98405 2.57678 0.09799 -0.04242 0.05469 -1323.46733 812.09627 1594.59552 -0.01236 0.00000 0.00000 0.00000 + C 1.74534 1.89049 3.62419 -0.01631 0.00583 -0.06854 652.00181 -483.82835 1572.97257 0.00071 0.00000 0.00000 0.00000 + C 2.75196 2.78563 4.37942 -0.03304 -0.06971 0.08816 -1759.78548 -141.06119 -1158.25491 -0.00230 0.00000 0.00000 0.00000 + C 1.85770 1.78289 0.10418 -0.05228 -0.03399 -0.08039 -92.70004 983.08616 -1224.36467 0.01559 0.00000 0.00000 0.00000 + C 2.76415 2.53136 0.94293 -0.01084 0.07644 0.00638 -270.01313 -1103.39163 -660.32195 0.01099 0.00000 0.00000 0.00000 + C 1.84806 3.43436 1.85304 0.03478 0.08453 -0.05764 -2039.53081 688.74387 512.49770 -0.00284 0.00000 0.00000 0.00000 + C 2.74703 4.47076 2.73189 -0.00422 -0.06627 0.03869 -305.14504 1381.56549 922.60102 -0.00909 0.00000 0.00000 0.00000 + C 3.59112 1.61294 1.85560 -0.02153 0.04500 -0.06151 1436.13131 -953.79005 1511.02778 -0.00563 0.00000 0.00000 0.00000 + C 4.48118 2.61353 2.63347 0.03900 -0.00949 0.02054 -20.99831 -1116.88047 -979.21087 -0.00353 0.00000 0.00000 0.00000 + C 3.72602 -0.06143 0.01205 -0.04236 0.07064 -0.07111 725.89545 -1058.69155 -54.55579 0.01020 0.00000 0.00000 0.00000 + C 4.57089 0.82869 0.84876 -0.00122 -0.02393 0.09068 2055.33017 2191.05582 -1139.80000 -0.00051 0.00000 0.00000 0.00000 +16 +time= 143.000 (fs) Energy= -92.21156 (Hartree) Temperature= 1481.411 (Given Temp.= 956.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.18067 3.65261 3.44679 0.01918 -0.04270 0.05230 76.14973 458.57520 -1956.57056 -0.02433 0.00000 0.00000 0.00000 + C 0.76389 4.49274 4.40878 0.03193 0.00501 0.00342 760.73070 -341.22048 399.79099 0.00125 0.00000 0.00000 0.00000 + C 0.03753 1.78090 1.90484 -0.04242 0.03953 -0.10909 -75.84277 -278.15259 1471.34427 0.01346 0.00000 0.00000 0.00000 + C 0.83519 2.76162 2.64056 -0.00494 -0.02280 0.08101 331.55575 -226.56115 584.14118 0.00815 0.00000 0.00000 0.00000 + C 1.67475 0.02533 1.62939 -0.00964 -0.00392 0.02055 -106.08661 -963.71578 -1231.64860 -0.00316 0.00000 0.00000 0.00000 + C 2.38652 0.99042 2.59500 0.10627 -0.05452 0.03649 -919.27515 637.20578 1821.91829 -0.01624 0.00000 0.00000 0.00000 + C 1.75118 1.88589 3.63709 -0.01776 0.02000 -0.08243 584.80419 -460.06192 1290.62318 0.00237 0.00000 0.00000 0.00000 + C 2.73298 2.78134 4.37148 -0.01058 -0.06489 0.09615 -1897.82251 -429.46530 -794.32549 0.00002 0.00000 0.00000 0.00000 + C 1.85461 1.79133 0.08861 -0.04930 -0.04017 -0.06571 -309.18138 843.14568 -1557.59796 0.01934 0.00000 0.00000 0.00000 + C 2.76100 2.52348 0.93658 -0.00776 0.08550 0.01054 -315.20038 -787.99651 -634.30775 0.00710 0.00000 0.00000 0.00000 + C 1.82909 3.44474 1.85579 0.05796 0.08191 -0.06270 -1897.25055 1038.78971 274.52237 -0.00145 0.00000 0.00000 0.00000 + C 2.74380 4.48184 2.74272 -0.00420 -0.07853 0.03304 -322.99824 1108.37457 1083.31922 -0.00369 0.00000 0.00000 0.00000 + C 3.60459 1.60526 1.86818 -0.03656 0.04991 -0.07316 1347.83811 -768.31299 1257.72649 -0.00779 0.00000 0.00000 0.00000 + C 4.48258 2.60196 2.62453 0.03765 0.00028 0.02332 140.11417 -1156.88828 -894.84505 -0.00245 0.00000 0.00000 0.00000 + C 3.73153 -0.06910 0.00856 -0.04663 0.07915 -0.06678 550.98496 -767.25855 -348.63069 0.00523 0.00000 0.00000 0.00000 + C 4.59141 0.84963 0.84111 -0.02230 -0.05381 0.10305 2051.47999 2093.54261 -765.45989 0.00220 0.00000 0.00000 0.00000 +16 +time= 144.000 (fs) Energy= -92.19899 (Hartree) Temperature= 1292.858 (Given Temp.= 955.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.17912 3.65542 3.42941 0.01968 -0.04547 0.07158 154.99923 281.37948 -1737.09483 -0.02136 0.00000 0.00000 0.00000 + C 0.77280 4.48954 4.41292 0.01995 0.01072 -0.00760 891.08142 -319.91630 413.21848 0.00167 0.00000 0.00000 0.00000 + C 0.03502 1.77976 1.91502 -0.03921 0.03497 -0.10933 -251.15691 -114.34976 1018.12889 0.00888 0.00000 0.00000 0.00000 + C 0.83829 2.75842 2.64974 -0.01102 -0.01737 0.06954 310.34772 -320.32087 917.75397 0.00583 0.00000 0.00000 0.00000 + C 1.67329 0.01555 1.61794 -0.00867 0.00319 0.03125 -145.95980 -978.19960 -1144.61304 -0.00309 0.00000 0.00000 0.00000 + C 2.38173 0.99453 2.61469 0.11077 -0.06429 0.01676 -478.92178 410.89060 1969.47500 -0.01934 0.00000 0.00000 0.00000 + C 1.75629 1.88213 3.64657 -0.01767 0.03185 -0.09162 510.19310 -376.60996 947.84029 0.00380 0.00000 0.00000 0.00000 + C 2.71360 2.77437 4.36752 0.01289 -0.05656 0.09819 -1938.45021 -696.75214 -395.75996 0.00239 0.00000 0.00000 0.00000 + C 1.84949 1.79808 0.07034 -0.04338 -0.04394 -0.04603 -512.50975 675.74606 -1826.31645 0.02227 0.00000 0.00000 0.00000 + C 2.75753 2.51914 0.93069 -0.00690 0.09071 0.01096 -346.93437 -433.41976 -589.64692 0.00342 0.00000 0.00000 0.00000 + C 1.81254 3.45850 1.85594 0.07604 0.07520 -0.06167 -1654.73434 1375.33108 15.04538 -0.00029 0.00000 0.00000 0.00000 + C 2.74040 4.48966 2.75490 -0.00317 -0.08589 0.02208 -340.01462 782.06015 1217.91431 0.00162 0.00000 0.00000 0.00000 + C 3.61654 1.59965 1.87771 -0.04857 0.05315 -0.08073 1194.20279 -560.80367 953.32182 -0.00969 0.00000 0.00000 0.00000 + C 4.48553 2.59043 2.61656 0.03348 0.01101 0.02367 295.14690 -1153.71315 -796.96296 -0.00176 0.00000 0.00000 0.00000 + C 3.73510 -0.07349 0.00232 -0.05033 0.08118 -0.05698 357.16930 -438.93990 -623.86556 0.00030 0.00000 0.00000 0.00000 + C 4.61096 0.86830 0.83772 -0.04341 -0.07872 0.11038 1955.54132 1867.61773 -338.43842 0.00535 0.00000 0.00000 0.00000 +16 +time= 145.000 (fs) Energy= -92.19051 (Hartree) Temperature= 1144.123 (Given Temp.= 954.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.17676 3.65635 3.41505 0.02081 -0.04726 0.08980 235.58342 92.84396 -1435.99211 -0.01751 0.00000 0.00000 0.00000 + C 0.78251 4.48679 4.41672 0.00699 0.01619 -0.01898 970.37830 -274.54593 380.35395 0.00203 0.00000 0.00000 0.00000 + C 0.03090 1.78006 1.92065 -0.03611 0.02928 -0.10402 -412.30050 30.43271 563.36265 0.00475 0.00000 0.00000 0.00000 + C 0.84093 2.75451 2.66176 -0.01417 -0.01061 0.05178 263.71936 -390.86902 1201.66673 0.00262 0.00000 0.00000 0.00000 + C 1.67148 0.00593 1.60782 -0.00633 0.00845 0.04229 -181.38941 -961.73685 -1011.96649 -0.00264 0.00000 0.00000 0.00000 + C 2.38153 0.99598 2.63501 0.11189 -0.07105 -0.00373 -20.22649 144.22215 2032.04756 -0.02167 0.00000 0.00000 0.00000 + C 1.76064 1.87969 3.65223 -0.01714 0.03943 -0.09481 435.44759 -243.84411 566.40246 0.00560 0.00000 0.00000 0.00000 + C 2.69481 2.76509 4.36763 0.03624 -0.04572 0.09519 -1878.95704 -927.84017 10.71889 0.00440 0.00000 0.00000 0.00000 + C 1.84259 1.80301 0.05024 -0.03502 -0.04563 -0.02212 -690.01247 492.22826 -2010.40783 0.02481 0.00000 0.00000 0.00000 + C 2.75378 2.51857 0.92526 -0.00800 0.09246 0.00839 -374.39669 -57.50789 -542.58359 -0.00059 0.00000 0.00000 0.00000 + C 1.79919 3.47531 1.85354 0.08843 0.06363 -0.05450 -1335.53377 1681.25147 -239.67693 0.00058 0.00000 0.00000 0.00000 + C 2.73688 4.49391 2.76795 -0.00103 -0.08789 0.00624 -352.08536 425.00394 1304.93198 0.00600 0.00000 0.00000 0.00000 + C 3.62643 1.59626 1.88388 -0.05726 0.05490 -0.08471 989.65400 -339.50647 616.81770 -0.01061 0.00000 0.00000 0.00000 + C 4.48985 2.57938 2.60959 0.02646 0.02206 0.02168 432.25115 -1104.38563 -696.74350 -0.00178 0.00000 0.00000 0.00000 + C 3.73658 -0.07451 -0.00625 -0.05258 0.07738 -0.04308 148.10843 -102.34511 -857.13225 -0.00437 0.00000 0.00000 0.00000 + C 4.62866 0.88367 0.83891 -0.06301 -0.09607 0.11160 1769.75948 1536.59870 118.20078 0.00837 0.00000 0.00000 0.00000 +16 +time= 146.000 (fs) Energy= -92.18688 (Hartree) Temperature= 1054.972 (Given Temp.= 953.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.17356 3.65533 3.40446 0.02245 -0.04837 0.10644 320.43282 -102.42943 -1059.75476 -0.01259 0.00000 0.00000 0.00000 + C 0.79246 4.48473 4.41972 -0.00621 0.02092 -0.02971 995.12961 -206.49243 300.20731 0.00215 0.00000 0.00000 0.00000 + C 0.02530 1.78157 1.92197 -0.03293 0.02314 -0.09432 -559.59544 151.22083 131.56868 0.00128 0.00000 0.00000 0.00000 + C 0.84297 2.75018 2.67586 -0.01502 -0.00303 0.02909 204.11499 -432.90847 1410.02177 -0.00116 0.00000 0.00000 0.00000 + C 1.66941 -0.00329 1.59949 -0.00274 0.01206 0.05305 -206.77618 -922.72217 -833.53445 -0.00190 0.00000 0.00000 0.00000 + C 2.38595 0.99448 2.65509 0.10994 -0.07424 -0.02426 441.44544 -149.41599 2007.91939 -0.02306 0.00000 0.00000 0.00000 + C 1.76427 1.87889 3.65396 -0.01714 0.04110 -0.09137 362.85750 -80.03429 172.61560 0.00770 0.00000 0.00000 0.00000 + C 2.67759 2.75397 4.37166 0.05788 -0.03340 0.08802 -1721.64762 -1112.47853 403.14345 0.00644 0.00000 0.00000 0.00000 + C 1.83427 1.80603 0.02930 -0.02487 -0.04579 0.00460 -831.67226 302.03741 -2093.53685 0.02707 0.00000 0.00000 0.00000 + C 2.74973 2.52181 0.92020 -0.01031 0.09141 0.00392 -405.89759 324.31799 -505.96835 -0.00524 0.00000 0.00000 0.00000 + C 1.78954 3.49468 1.84890 0.09568 0.04692 -0.04197 -965.16022 1936.90160 -463.81053 0.00129 0.00000 0.00000 0.00000 + C 2.73333 4.49452 2.78120 0.00179 -0.08461 -0.01345 -354.92540 60.71683 1324.96549 0.00897 0.00000 0.00000 0.00000 + C 3.63393 1.59514 1.88652 -0.06259 0.05544 -0.08553 749.22138 -111.46979 264.48467 -0.01028 0.00000 0.00000 0.00000 + C 4.49525 2.56930 2.60354 0.01660 0.03280 0.01758 539.59058 -1008.61343 -604.64521 -0.00256 0.00000 0.00000 0.00000 + C 3.73588 -0.07234 -0.01656 -0.05246 0.06893 -0.02638 -69.47926 217.45823 -1031.55775 -0.00889 0.00000 0.00000 0.00000 + C 4.64369 0.89501 0.84469 -0.08025 -0.10393 0.10557 1502.36166 1133.91164 577.88152 0.01079 0.00000 0.00000 0.00000 +16 +time= 147.000 (fs) Energy= -92.18791 (Hartree) Temperature= 1029.241 (Given Temp.= 952.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.16944 3.65231 3.39830 0.02433 -0.04879 0.12098 411.60929 -301.30178 -616.10460 -0.00682 0.00000 0.00000 0.00000 + C 0.80211 4.48354 4.42148 -0.01881 0.02430 -0.03890 964.96222 -119.05820 175.92045 0.00195 0.00000 0.00000 0.00000 + C 0.01837 1.78403 1.91938 -0.02915 0.01718 -0.08147 -692.79238 246.13315 -258.44230 -0.00164 0.00000 0.00000 0.00000 + C 0.84438 2.74575 2.69109 -0.01434 0.00477 0.00352 141.27154 -443.22258 1523.14031 -0.00501 0.00000 0.00000 0.00000 + C 1.66724 -0.01198 1.59338 0.00202 0.01437 0.06289 -217.05949 -868.52506 -611.17861 -0.00089 0.00000 0.00000 0.00000 + C 2.39487 0.98993 2.67407 0.10517 -0.07371 -0.04414 892.94096 -454.81000 1898.21101 -0.02358 0.00000 0.00000 0.00000 + C 1.76717 1.87979 3.65191 -0.01779 0.03616 -0.08126 290.51635 90.02396 -205.41394 0.00967 0.00000 0.00000 0.00000 + C 2.66284 2.74152 4.37930 0.07603 -0.02058 0.07739 -1474.88429 -1244.93446 764.02753 0.00890 0.00000 0.00000 0.00000 + C 1.82497 1.80715 0.00865 -0.01363 -0.04476 0.03210 -930.36708 111.93228 -2065.18331 0.02837 0.00000 0.00000 0.00000 + C 2.74526 2.52881 0.91532 -0.01311 0.08811 -0.00121 -446.51958 700.04638 -487.76730 -0.00992 0.00000 0.00000 0.00000 + C 1.78388 3.51589 1.84255 0.09871 0.02566 -0.02519 -565.96458 2121.63312 -635.10592 0.00196 0.00000 0.00000 0.00000 + C 2.72988 4.49164 2.79383 0.00444 -0.07645 -0.03533 -345.84044 -288.41903 1263.00827 0.01057 0.00000 0.00000 0.00000 + C 3.63880 1.59632 1.88563 -0.06474 0.05493 -0.08363 487.60515 117.90707 -89.87666 -0.00880 0.00000 0.00000 0.00000 + C 4.50130 2.56061 2.59825 0.00433 0.04260 0.01176 605.62181 -868.47570 -529.65903 -0.00375 0.00000 0.00000 0.00000 + C 3.73303 -0.06733 -0.02792 -0.04930 0.05678 -0.00807 -285.51804 500.97132 -1135.90469 -0.01339 0.00000 0.00000 0.00000 + C 4.65533 0.90201 0.85479 -0.09449 -0.10131 0.09173 1164.41857 700.09955 1010.32879 0.01237 0.00000 0.00000 0.00000 +16 +time= 148.000 (fs) Energy= -92.19284 (Hartree) Temperature= 1059.640 (Given Temp.= 951.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.16434 3.64730 3.39715 0.02633 -0.04825 0.13263 509.99760 -500.84364 -114.39177 -0.00071 0.00000 0.00000 0.00000 + C 0.81094 4.48336 4.42162 -0.02999 0.02576 -0.04571 882.68494 -18.04701 14.31480 0.00130 0.00000 0.00000 0.00000 + C 0.01028 1.78719 1.91345 -0.02438 0.01149 -0.06666 -809.46653 315.94864 -593.47699 -0.00402 0.00000 0.00000 0.00000 + C 0.84520 2.74154 2.70638 -0.01306 0.01200 -0.02255 81.50082 -421.14470 1529.76763 -0.00850 0.00000 0.00000 0.00000 + C 1.66516 -0.02003 1.58989 0.00787 0.01605 0.07123 -207.56278 -804.73483 -349.04749 0.00030 0.00000 0.00000 0.00000 + C 2.40810 0.98237 2.69114 0.09738 -0.06933 -0.06254 1322.33182 -756.36068 1706.43356 -0.02335 0.00000 0.00000 0.00000 + C 1.76933 1.88218 3.64651 -0.01837 0.02503 -0.06536 215.79301 238.90502 -539.82038 0.01128 0.00000 0.00000 0.00000 + C 2.65131 2.72828 4.39009 0.08893 -0.00807 0.06388 -1153.89892 -1323.41661 1079.10807 0.01184 0.00000 0.00000 0.00000 + C 1.81515 1.80642 -0.01058 -0.00217 -0.04278 0.05787 -981.88452 -73.02405 -1922.82879 0.02836 0.00000 0.00000 0.00000 + C 2.74028 2.53941 0.91042 -0.01560 0.08284 -0.00585 -498.29857 1060.11984 -490.63548 -0.01398 0.00000 0.00000 0.00000 + C 1.78232 3.53806 1.83519 0.09856 0.00135 -0.00565 -155.95035 2217.08422 -736.14619 0.00296 0.00000 0.00000 0.00000 + C 2.72662 4.48562 2.80494 0.00592 -0.06405 -0.05742 -325.73184 -602.09524 1110.70465 0.01076 0.00000 0.00000 0.00000 + C 3.64098 1.59976 1.88128 -0.06393 0.05321 -0.07907 218.25203 344.05104 -434.62750 -0.00642 0.00000 0.00000 0.00000 + C 4.50751 2.55373 2.59346 -0.00968 0.05108 0.00499 620.55767 -688.25828 -478.81030 -0.00487 0.00000 0.00000 0.00000 + C 3.72816 -0.06000 -0.03956 -0.04291 0.04167 0.01081 -487.32779 732.82776 -1163.85684 -0.01763 0.00000 0.00000 0.00000 + C 4.66302 0.90480 0.86862 -0.10571 -0.08848 0.07032 769.00343 278.98852 1383.31302 0.01271 0.00000 0.00000 0.00000 +16 +time= 149.000 (fs) Energy= -92.20080 (Hartree) Temperature= 1133.899 (Given Temp.= 950.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15818 3.64033 3.40148 0.02819 -0.04617 0.14018 615.99387 -696.95802 432.86791 0.00503 0.00000 0.00000 0.00000 + C 0.81848 4.48424 4.41988 -0.03920 0.02484 -0.04932 754.41046 88.40422 -174.46398 0.00012 0.00000 0.00000 0.00000 + C 0.00123 1.79081 1.90479 -0.01823 0.00608 -0.05100 -905.38915 361.72373 -865.32163 -0.00580 0.00000 0.00000 0.00000 + C 0.84547 2.73785 2.72067 -0.01160 0.01801 -0.04674 27.40893 -369.24409 1428.22041 -0.01118 0.00000 0.00000 0.00000 + C 1.66343 3.53263 5.14935 0.01458 0.01752 0.07739 -173.77179 -734.06227 -53.67931 0.00136 0.00000 0.00000 0.00000 + C 2.42527 0.97199 2.70553 0.08679 -0.06144 -0.07835 1716.85018 -1037.97155 1439.01710 -0.02242 0.00000 0.00000 0.00000 + C 1.77072 1.88559 3.63844 -0.01757 0.00928 -0.04533 139.09237 340.92385 -806.59760 0.01249 0.00000 0.00000 0.00000 + C 2.64350 2.71479 4.40346 0.09538 0.00375 0.04781 -780.71968 -1349.34689 1336.39508 0.01514 0.00000 0.00000 0.00000 + C 1.80529 1.80393 -0.02732 0.00879 -0.04003 0.07961 -985.27652 -248.88193 -1673.99582 0.02689 0.00000 0.00000 0.00000 + C 2.73468 2.55337 0.90529 -0.01728 0.07549 -0.00907 -559.68118 1396.04180 -512.32686 -0.01691 0.00000 0.00000 0.00000 + C 1.78483 3.56017 1.82764 0.09576 -0.02419 0.01485 251.49143 2210.69461 -755.68838 0.00446 0.00000 0.00000 0.00000 + C 2.72363 4.47699 2.81361 0.00575 -0.04829 -0.07767 -299.32237 -862.77502 867.66567 0.00975 0.00000 0.00000 0.00000 + C 3.64052 1.60538 1.87369 -0.06068 0.05025 -0.07203 -46.34661 561.70191 -758.50841 -0.00359 0.00000 0.00000 0.00000 + C 4.51328 2.54899 2.58890 -0.02435 0.05771 -0.00177 577.47767 -473.77629 -455.87825 -0.00553 0.00000 0.00000 0.00000 + C 3.72154 -0.05099 -0.05069 -0.03355 0.02448 0.02934 -661.38012 900.76575 -1113.18278 -0.02148 0.00000 0.00000 0.00000 + C 4.66631 0.90393 0.88528 -0.11398 -0.06737 0.04274 329.16249 -87.23980 1665.47686 0.01168 0.00000 0.00000 0.00000 +16 +time= 150.000 (fs) Energy= -92.21115 (Hartree) Temperature= 1240.310 (Given Temp.= 949.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15089 3.63151 3.41156 0.02975 -0.04184 0.14211 728.64796 -882.87520 1007.75492 0.00942 0.00000 0.00000 0.00000 + C 0.82436 4.48614 4.41611 -0.04567 0.02118 -0.04887 588.44609 190.26122 -376.81227 -0.00162 0.00000 0.00000 0.00000 + C -0.00852 1.79466 1.89409 -0.01060 0.00088 -0.03531 -974.53902 384.54081 -1070.25378 -0.00705 0.00000 0.00000 0.00000 + C 0.84527 2.73492 2.73293 -0.00998 0.02225 -0.06707 -20.26896 -292.69185 1226.44706 -0.01248 0.00000 0.00000 0.00000 + C 1.66230 3.52606 5.15201 0.02188 0.01936 0.08091 -112.26291 -657.21588 265.47850 0.00193 0.00000 0.00000 0.00000 + C 2.44591 0.95914 2.71660 0.07359 -0.05073 -0.09035 2064.11165 -1284.69132 1106.92236 -0.02069 0.00000 0.00000 0.00000 + C 1.77138 1.88936 3.62856 -0.01433 -0.00894 -0.02348 66.10313 377.04639 -988.55572 0.01327 0.00000 0.00000 0.00000 + C 2.63967 2.70154 4.41870 0.09471 0.01478 0.02928 -382.40964 -1325.40573 1524.90693 0.01852 0.00000 0.00000 0.00000 + C 1.79587 1.79980 -0.04067 0.01835 -0.03616 0.09503 -942.55947 -412.29509 -1335.56224 0.02375 0.00000 0.00000 0.00000 + C 2.72841 2.57036 0.89983 -0.01786 0.06578 -0.01005 -627.07696 1698.44975 -546.65873 -0.01788 0.00000 0.00000 0.00000 + C 1.79128 3.58114 1.82074 0.09032 -0.04890 0.03434 644.89627 2097.14918 -689.89980 0.00595 0.00000 0.00000 0.00000 + C 2.72089 4.46642 2.81903 0.00381 -0.03020 -0.09433 -273.43954 -1056.36751 541.93651 0.00826 0.00000 0.00000 0.00000 + C 3.63756 1.61303 1.86319 -0.05559 0.04600 -0.06276 -295.86506 765.32046 -1050.80127 -0.00069 0.00000 0.00000 0.00000 + C 4.51802 2.54666 2.58429 -0.03832 0.06187 -0.00722 473.80848 -232.93167 -460.49189 -0.00545 0.00000 0.00000 0.00000 + C 3.71359 -0.04103 -0.06055 -0.02202 0.00618 0.04673 -795.22514 996.03716 -985.43059 -0.02466 0.00000 0.00000 0.00000 + C 4.66489 0.90028 0.90359 -0.11928 -0.04140 0.01151 -142.36689 -364.33072 1831.02000 0.00943 0.00000 0.00000 0.00000 +16 +time= 151.000 (fs) Energy= -92.22357 (Hartree) Temperature= 1370.676 (Given Temp.= 948.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14243 3.62102 3.42741 0.03060 -0.03453 0.13683 845.99337 -1048.54776 1585.32936 0.01197 0.00000 0.00000 0.00000 + C 0.82833 4.48890 4.41036 -0.04903 0.01482 -0.04371 396.19928 276.03226 -575.38252 -0.00379 0.00000 0.00000 0.00000 + C -0.01862 1.79851 1.88202 -0.00170 -0.00429 -0.02045 -1010.48267 385.23745 -1207.70331 -0.00787 0.00000 0.00000 0.00000 + C 0.84466 2.73293 2.74234 -0.00783 0.02429 -0.08187 -60.89733 -198.84105 940.75632 -0.01221 0.00000 0.00000 0.00000 + C 1.66209 3.52034 5.15797 0.02952 0.02191 0.08135 -20.98082 -572.53628 596.62307 0.00163 0.00000 0.00000 0.00000 + C 2.46943 0.94430 2.72386 0.05830 -0.03814 -0.09772 2351.89470 -1483.91105 726.26820 -0.01811 0.00000 0.00000 0.00000 + C 1.77145 1.89273 3.61778 -0.00856 -0.02736 -0.00215 6.88872 337.32563 -1077.90724 0.01341 0.00000 0.00000 0.00000 + C 2.63978 2.68899 4.43504 0.08714 0.02489 0.00893 10.92359 -1254.51007 1633.83128 0.02179 0.00000 0.00000 0.00000 + C 1.78727 1.79422 -0.05001 0.02563 -0.03067 0.10226 -859.51424 -558.15465 -934.14348 0.01912 0.00000 0.00000 0.00000 + C 2.72145 2.58992 0.89399 -0.01744 0.05336 -0.00841 -695.55473 1956.47577 -584.01681 -0.01670 0.00000 0.00000 0.00000 + C 1.80141 3.59994 1.81530 0.08147 -0.07057 0.05063 1012.34516 1879.78966 -543.33932 0.00672 0.00000 0.00000 0.00000 + C 2.71834 4.45470 2.82053 0.00079 -0.01107 -0.10584 -255.37403 -1172.76188 149.19050 0.00694 0.00000 0.00000 0.00000 + C 3.63234 1.62252 1.85017 -0.04931 0.04077 -0.05156 -522.28664 948.96621 -1301.44558 0.00202 0.00000 0.00000 0.00000 + C 4.52115 2.54690 2.57943 -0.05019 0.06303 -0.01004 312.68231 23.65560 -486.84701 -0.00466 0.00000 0.00000 0.00000 + C 3.70479 -0.03089 -0.06840 -0.00959 -0.01206 0.06217 -879.57405 1013.88990 -785.61921 -0.02682 0.00000 0.00000 0.00000 + C 4.65857 0.89496 0.92223 -0.12092 -0.01453 -0.02005 -632.26263 -532.10974 1864.40575 0.00654 0.00000 0.00000 0.00000 +16 +time= 152.000 (fs) Energy= -92.23778 (Hartree) Temperature= 1519.072 (Given Temp.= 947.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13279 3.60921 3.44874 0.03062 -0.02393 0.12298 964.13728 -1180.61663 2133.20781 0.01314 0.00000 0.00000 0.00000 + C 0.83024 4.49225 4.40286 -0.04908 0.00610 -0.03340 190.95584 334.43803 -749.86036 -0.00637 0.00000 0.00000 0.00000 + C -0.02870 1.80215 1.86921 0.00812 -0.00936 -0.00692 -1007.58638 363.96104 -1280.47771 -0.00789 0.00000 0.00000 0.00000 + C 0.84374 2.73196 2.74829 -0.00461 0.02378 -0.08997 -92.25148 -96.94710 594.82417 -0.01115 0.00000 0.00000 0.00000 + C 1.66310 3.51557 5.16723 0.03720 0.02521 0.07847 100.97398 -476.88830 925.59464 0.00080 0.00000 0.00000 0.00000 + C 2.49512 0.92804 2.72703 0.04172 -0.02471 -0.09979 2569.71265 -1626.69057 317.15594 -0.01564 0.00000 0.00000 0.00000 + C 1.77117 1.89494 3.60701 -0.00114 -0.04405 0.01652 -28.09256 221.58270 -1076.59689 0.01305 0.00000 0.00000 0.00000 + C 2.64348 2.67759 4.45159 0.07356 0.03426 -0.01249 369.68380 -1140.12953 1654.93696 0.02451 0.00000 0.00000 0.00000 + C 1.77982 1.78743 -0.05506 0.03009 -0.02291 0.10031 -745.59287 -679.03186 -504.55997 0.01359 0.00000 0.00000 0.00000 + C 2.71385 2.61150 0.88785 -0.01628 0.03792 -0.00390 -760.40864 2157.46971 -613.15797 -0.01375 0.00000 0.00000 0.00000 + C 1.81479 3.61566 1.81200 0.06787 -0.08680 0.06128 1338.24108 1571.55421 -329.92115 0.00619 0.00000 0.00000 0.00000 + C 2.71584 4.44263 2.81765 -0.00199 0.00768 -0.11086 -249.39365 -1207.12123 -287.83628 0.00628 0.00000 0.00000 0.00000 + C 3.62514 1.63360 1.83516 -0.04259 0.03498 -0.03913 -719.93189 1107.73687 -1501.32168 0.00463 0.00000 0.00000 0.00000 + C 4.52218 2.54973 2.57419 -0.05881 0.06088 -0.00915 103.48230 282.84312 -523.64871 -0.00335 0.00000 0.00000 0.00000 + C 3.69569 -0.02134 -0.07363 0.00219 -0.02885 0.07488 -910.38600 954.65300 -522.42105 -0.02770 0.00000 0.00000 0.00000 + C 4.64733 0.88910 0.93987 -0.11753 0.00924 -0.04849 -1123.54346 -586.81346 1764.08224 0.00366 0.00000 0.00000 0.00000 +16 +time= 153.000 (fs) Energy= -92.25301 (Hartree) Temperature= 1675.917 (Given Temp.= 946.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12201 3.59657 3.47487 0.02980 -0.01009 0.09989 1078.43438 -1264.50011 2612.64135 0.01379 0.00000 0.00000 0.00000 + C 0.83011 4.49580 4.39408 -0.04575 -0.00414 -0.01806 -12.87463 355.57516 -878.12946 -0.00914 0.00000 0.00000 0.00000 + C -0.03832 1.80536 1.85628 0.01845 -0.01414 0.00477 -961.81567 321.20623 -1293.48887 -0.00706 0.00000 0.00000 0.00000 + C 0.84264 2.73198 2.75046 0.00014 0.02063 -0.09061 -109.91504 2.11100 217.81383 -0.01051 0.00000 0.00000 0.00000 + C 1.66563 -0.04811 1.61959 0.04454 0.02916 0.07220 252.79801 -367.37215 1236.74471 -0.00039 0.00000 0.00000 0.00000 + C 2.52222 0.91095 2.72606 0.02447 -0.01153 -0.09619 2710.16706 -1708.37240 -96.84216 -0.01369 0.00000 0.00000 0.00000 + C 1.77085 1.89532 3.59705 0.00629 -0.05745 0.03076 -32.26387 38.01660 -995.76162 0.01226 0.00000 0.00000 0.00000 + C 2.65016 2.66774 4.46743 0.05563 0.04279 -0.03355 667.65315 -985.35776 1583.44565 0.02653 0.00000 0.00000 0.00000 + C 1.77369 1.77978 -0.05592 0.03153 -0.01290 0.08936 -612.71373 -764.80480 -86.31108 0.00775 0.00000 0.00000 0.00000 + C 2.70567 2.63437 0.88164 -0.01483 0.01922 0.00366 -817.92119 2287.29515 -621.83198 -0.01037 0.00000 0.00000 0.00000 + C 1.83080 3.62762 1.81126 0.04821 -0.09581 0.06394 1601.09458 1195.93839 -74.17396 0.00480 0.00000 0.00000 0.00000 + C 2.71330 4.43102 2.81025 -0.00288 0.02484 -0.10839 -254.37977 -1160.76567 -740.00930 0.00654 0.00000 0.00000 0.00000 + C 3.61628 1.64598 1.81872 -0.03608 0.02924 -0.02634 -886.04074 1238.19129 -1644.00547 0.00748 0.00000 0.00000 0.00000 + C 4.52079 2.55502 2.56864 -0.06364 0.05538 -0.00424 -139.29652 529.74101 -554.97863 -0.00160 0.00000 0.00000 0.00000 + C 3.68679 -0.01310 -0.07571 0.01163 -0.04275 0.08389 -890.19386 824.66283 -208.44271 -0.02749 0.00000 0.00000 0.00000 + C 4.63140 0.88368 0.95530 -0.10759 0.02697 -0.07086 -1592.73217 -541.56477 1543.32970 0.00112 0.00000 0.00000 0.00000 +16 +time= 154.000 (fs) Energy= -92.26757 (Hartree) Temperature= 1821.292 (Given Temp.= 945.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11017 3.58371 3.50469 0.02826 0.00641 0.06755 1184.06241 -1286.18098 2982.02027 0.01472 0.00000 0.00000 0.00000 + C 0.82810 4.49914 4.38469 -0.03932 -0.01470 0.00158 -200.36036 333.23583 -938.70988 -0.01174 0.00000 0.00000 0.00000 + C -0.04703 1.80794 1.84374 0.02878 -0.01849 0.01422 -871.23318 258.39745 -1253.99785 -0.00570 0.00000 0.00000 0.00000 + C 0.84156 2.73285 2.74889 0.00654 0.01481 -0.08389 -107.63315 86.86528 -157.32980 -0.01091 0.00000 0.00000 0.00000 + C 1.66995 -0.05052 1.63473 0.05104 0.03340 0.06271 431.66171 -241.92451 1513.77185 -0.00194 0.00000 0.00000 0.00000 + C 2.54991 0.89366 2.72116 0.00690 0.00056 -0.08677 2768.68285 -1729.13620 -490.04697 -0.01201 0.00000 0.00000 0.00000 + C 1.77079 1.89334 3.58851 0.01213 -0.06670 0.03945 -5.92424 -198.11125 -854.23104 0.01071 0.00000 0.00000 0.00000 + C 2.65901 2.65979 4.48164 0.03507 0.05010 -0.05273 885.57655 -794.43157 1421.26536 0.02782 0.00000 0.00000 0.00000 + C 1.76895 1.77173 -0.05311 0.03017 -0.00119 0.07083 -473.85444 -805.76483 281.57510 0.00224 0.00000 0.00000 0.00000 + C 2.69701 2.65768 0.87566 -0.01359 -0.00249 0.01401 -866.11813 2330.95656 -597.27542 -0.00749 0.00000 0.00000 0.00000 + C 1.84854 3.63546 1.81315 0.02188 -0.09728 0.05776 1774.16544 784.53050 189.24396 0.00285 0.00000 0.00000 0.00000 + C 2.71068 4.42061 2.79851 -0.00062 0.03934 -0.09791 -262.23612 -1040.76594 -1173.30065 0.00790 0.00000 0.00000 0.00000 + C 3.60608 1.65937 1.80145 -0.03011 0.02402 -0.01386 -1020.36356 1339.15905 -1726.72657 0.01016 0.00000 0.00000 0.00000 + C 4.51681 2.56251 2.56300 -0.06448 0.04703 0.00430 -398.20743 748.91628 -563.87165 0.00048 0.00000 0.00000 0.00000 + C 3.67850 -0.00673 -0.07432 0.01749 -0.05264 0.08834 -828.71313 636.66550 138.89761 -0.02660 0.00000 0.00000 0.00000 + C 4.61131 0.87946 0.96759 -0.09016 0.03738 -0.08588 -2009.50523 -422.41118 1228.71569 -0.00050 0.00000 0.00000 0.00000 +16 +time= 155.000 (fs) Energy= -92.27899 (Hartree) Temperature= 1922.884 (Given Temp.= 944.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09740 3.57136 3.53670 0.02638 0.02395 0.02779 1276.75702 -1234.83426 3200.75523 0.01642 0.00000 0.00000 0.00000 + C 0.82453 4.50180 4.37555 -0.03015 -0.02402 0.02407 -357.45898 266.68385 -913.92345 -0.01357 0.00000 0.00000 0.00000 + C -0.05440 1.80972 1.83202 0.03840 -0.02190 0.02102 -736.48378 177.77583 -1171.33400 -0.00411 0.00000 0.00000 0.00000 + C 0.84077 2.73431 2.74391 0.01449 0.00665 -0.07048 -78.77545 145.94915 -497.67840 -0.01242 0.00000 0.00000 0.00000 + C 1.67627 -0.05153 1.65214 0.05603 0.03742 0.05049 632.26798 -100.35113 1741.18604 -0.00285 0.00000 0.00000 0.00000 + C 2.57734 0.87673 2.71280 -0.00978 0.01107 -0.07204 2743.14142 -1693.16301 -835.70381 -0.01149 0.00000 0.00000 0.00000 + C 1.77123 1.88867 3.58175 0.01543 -0.07134 0.04230 43.86084 -467.23899 -676.05484 0.00887 0.00000 0.00000 0.00000 + C 2.66913 2.65406 4.49342 0.01365 0.05544 -0.06861 1011.98195 -573.76193 1177.83867 0.02810 0.00000 0.00000 0.00000 + C 1.76554 1.76378 -0.04744 0.02654 0.01116 0.04699 -341.09865 -794.86933 566.17862 -0.00267 0.00000 0.00000 0.00000 + C 2.68796 2.68043 0.87038 -0.01279 -0.02632 0.02641 -904.92190 2275.61403 -528.24634 -0.00561 0.00000 0.00000 0.00000 + C 1.86683 3.63917 1.81738 -0.01017 -0.09239 0.04384 1829.27547 371.09108 422.11557 0.00067 0.00000 0.00000 0.00000 + C 2.70808 4.41202 2.78300 0.00547 0.05068 -0.07958 -259.67157 -859.37416 -1551.32069 0.01034 0.00000 0.00000 0.00000 + C 3.59484 1.67349 1.78395 -0.02489 0.01977 -0.00231 -1123.80351 1411.61800 -1749.86544 0.01227 0.00000 0.00000 0.00000 + C 4.51026 2.57178 2.55765 -0.06163 0.03667 0.01540 -654.49084 927.02497 -535.21824 0.00228 0.00000 0.00000 0.00000 + C 3.67109 -0.00264 -0.06934 0.01911 -0.05800 0.08762 -740.98213 408.87695 497.95769 -0.02534 0.00000 0.00000 0.00000 + C 4.58791 0.87685 0.97612 -0.06624 0.04118 -0.09384 -2339.59787 -261.04105 853.31340 -0.00089 0.00000 0.00000 0.00000 +16 +time= 156.000 (fs) Energy= -92.28522 (Hartree) Temperature= 1947.920 (Given Temp.= 943.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08386 3.56028 3.56908 0.02433 0.03987 -0.01579 1354.15481 -1107.56113 3238.26580 0.01813 0.00000 0.00000 0.00000 + C 0.81981 4.50343 4.36762 -0.01858 -0.03072 0.04737 -472.08951 162.21564 -793.56937 -0.01429 0.00000 0.00000 0.00000 + C -0.06002 1.81056 1.82145 0.04639 -0.02384 0.02478 -562.01170 84.06560 -1057.30428 -0.00253 0.00000 0.00000 0.00000 + C 0.84060 2.73601 2.73618 0.02350 -0.00324 -0.05217 -17.65987 169.62295 -773.52901 -0.01438 0.00000 0.00000 0.00000 + C 1.68473 -0.05098 1.67121 0.05870 0.04051 0.03626 846.13163 54.90404 1906.21682 -0.00272 0.00000 0.00000 0.00000 + C 2.60372 0.86066 2.70171 -0.02432 0.01977 -0.05321 2637.89265 -1607.61381 -1109.85692 -0.01126 0.00000 0.00000 0.00000 + C 1.77229 1.88120 3.57688 0.01594 -0.07160 0.03977 105.87387 -747.54665 -486.89527 0.00694 0.00000 0.00000 0.00000 + C 2.67957 2.65072 4.50211 -0.00681 0.05795 -0.07981 1043.68839 -333.62339 869.73862 0.02714 0.00000 0.00000 0.00000 + C 1.76330 1.75647 -0.04000 0.02116 0.02263 0.02080 -224.52894 -730.36262 744.90809 -0.00682 0.00000 0.00000 0.00000 + C 2.67861 2.70157 0.86631 -0.01208 -0.05059 0.03936 -935.56050 2113.86823 -407.51790 -0.00460 0.00000 0.00000 0.00000 + C 1.88427 3.63902 1.82329 -0.04512 -0.08333 0.02494 1744.19629 -15.20736 591.38373 -0.00123 0.00000 0.00000 0.00000 + C 2.70577 4.40570 2.76461 0.01483 0.05885 -0.05458 -231.09191 -631.87631 -1839.24965 0.01332 0.00000 0.00000 0.00000 + C 3.58285 1.68807 1.76678 -0.02051 0.01640 0.00803 -1198.68176 1458.75983 -1717.39252 0.01319 0.00000 0.00000 0.00000 + C 4.50136 2.58233 2.55306 -0.05556 0.02537 0.02761 -890.64636 1054.74970 -459.32756 0.00339 0.00000 0.00000 0.00000 + C 3.66464 -0.00102 -0.06090 0.01664 -0.05873 0.08159 -645.23407 162.19610 844.28771 -0.02388 0.00000 0.00000 0.00000 + C 4.56237 0.87598 0.98062 -0.03847 0.04026 -0.09603 -2554.43304 -86.59082 449.84172 -0.00042 0.00000 0.00000 0.00000 +16 +time= 157.000 (fs) Energy= -92.28583 (Hartree) Temperature= 1881.739 (Given Temp.= 942.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06971 3.55115 3.59990 0.02154 0.05169 -0.05834 1414.96782 -913.57887 3082.48531 0.01900 0.00000 0.00000 0.00000 + C 0.81446 4.50375 4.36184 -0.00484 -0.03369 0.06932 -534.45885 32.49715 -577.76044 -0.01396 0.00000 0.00000 0.00000 + C -0.06359 1.81041 1.81219 0.05192 -0.02364 0.02530 -357.03600 -15.36553 -926.09306 -0.00082 0.00000 0.00000 0.00000 + C 0.84138 2.73752 2.72654 0.03285 -0.01392 -0.03125 78.63356 151.71936 -963.98888 -0.01657 0.00000 0.00000 0.00000 + C 1.69535 -0.04879 1.69121 0.05835 0.04186 0.02087 1061.43559 218.57920 2000.32813 -0.00166 0.00000 0.00000 0.00000 + C 2.62836 0.84584 2.68876 -0.03598 0.02728 -0.03179 2464.07125 -1481.40761 -1295.05379 -0.01059 0.00000 0.00000 0.00000 + C 1.77397 1.87102 3.57378 0.01412 -0.06807 0.03292 167.85521 -1018.09901 -310.74838 0.00548 0.00000 0.00000 0.00000 + C 2.68943 2.64984 4.50731 -0.02483 0.05685 -0.08544 986.36639 -87.85506 520.08654 0.02482 0.00000 0.00000 0.00000 + C 1.76198 1.75030 -0.03191 0.01462 0.03204 -0.00472 -131.93851 -617.33273 808.86941 -0.01001 0.00000 0.00000 0.00000 + C 2.66902 2.72005 0.86395 -0.01102 -0.07258 0.05035 -958.31046 1847.92625 -235.25034 -0.00380 0.00000 0.00000 0.00000 + C 1.89938 3.63548 1.83005 -0.07935 -0.07211 0.00455 1510.88705 -354.30809 676.56823 -0.00230 0.00000 0.00000 0.00000 + C 2.70413 4.40196 2.74451 0.02573 0.06395 -0.02519 -164.12435 -373.98842 -2009.35222 0.01601 0.00000 0.00000 0.00000 + C 3.57037 1.70292 1.75042 -0.01691 0.01362 0.01673 -1248.36698 1484.41410 -1635.75352 0.01260 0.00000 0.00000 0.00000 + C 4.49044 2.59361 2.54972 -0.04665 0.01435 0.03932 -1091.90167 1128.40376 -333.52055 0.00386 0.00000 0.00000 0.00000 + C 3.65905 -0.00184 -0.04937 0.01098 -0.05534 0.07064 -559.16513 -81.67831 1153.22776 -0.02245 0.00000 0.00000 0.00000 + C 4.53598 0.87678 0.98108 -0.00984 0.03683 -0.09371 -2638.91492 80.07382 45.95581 0.00038 0.00000 0.00000 0.00000 +16 +time= 158.000 (fs) Energy= -92.28236 (Hartree) Temperature= 1739.092 (Given Temp.= 941.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05515 3.54441 3.62736 0.01674 0.05742 -0.09565 1456.40544 -673.41279 2745.12251 0.01861 0.00000 0.00000 0.00000 + C 0.80909 4.50270 4.35907 0.01058 -0.03246 0.08779 -536.94917 -105.38131 -276.92950 -0.01263 0.00000 0.00000 0.00000 + C -0.06493 1.80930 1.80426 0.05438 -0.02100 0.02271 -134.43645 -110.78443 -792.99978 0.00100 0.00000 0.00000 0.00000 + C 0.84348 2.73843 2.71594 0.04166 -0.02448 -0.01007 209.53724 90.38278 -1059.64887 -0.01830 0.00000 0.00000 0.00000 + C 1.70799 -0.04497 1.71141 0.05419 0.04068 0.00516 1264.10077 381.96229 2020.33118 0.00020 0.00000 0.00000 0.00000 + C 2.65074 0.83262 2.67493 -0.04442 0.03442 -0.00943 2237.47525 -1322.08090 -1382.16293 -0.01009 0.00000 0.00000 0.00000 + C 1.77616 1.85840 3.57211 0.01092 -0.06159 0.02323 219.66031 -1261.63996 -166.65150 0.00476 0.00000 0.00000 0.00000 + C 2.69796 2.65131 4.50887 -0.03916 0.05174 -0.08518 853.14834 146.45974 155.76545 0.02127 0.00000 0.00000 0.00000 + C 1.76129 1.74563 -0.02427 0.00734 0.03863 -0.02705 -68.35404 -466.73036 763.51545 -0.01215 0.00000 0.00000 0.00000 + C 2.65930 2.73498 0.86373 -0.00887 -0.08974 0.05694 -972.16257 1492.90018 -22.70366 -0.00281 0.00000 0.00000 0.00000 + C 1.91077 3.62912 1.83679 -0.10892 -0.05984 -0.01397 1138.86679 -635.87448 673.22041 -0.00249 0.00000 0.00000 0.00000 + C 2.70359 4.40094 2.72405 0.03572 0.06575 0.00526 -54.30372 -101.49192 -2046.40241 0.01762 0.00000 0.00000 0.00000 + C 3.55760 1.71784 1.73528 -0.01411 0.01111 0.02345 -1276.76521 1491.78345 -1514.43207 0.01127 0.00000 0.00000 0.00000 + C 4.47798 2.60512 2.54809 -0.03542 0.00447 0.04937 -1246.35063 1150.30742 -162.62535 0.00363 0.00000 0.00000 0.00000 + C 3.65408 -0.00488 -0.03534 0.00332 -0.04872 0.05538 -496.50451 -303.90473 1403.18712 -0.02088 0.00000 0.00000 0.00000 + C 4.51005 0.87906 0.97772 0.01674 0.03246 -0.08786 -2593.36785 227.50502 -336.58605 0.00096 0.00000 0.00000 0.00000 +16 +time= 159.000 (fs) Energy= -92.27764 (Hartree) Temperature= 1558.847 (Given Temp.= 940.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04043 3.54026 3.64993 0.00949 0.05625 -0.12418 1471.68425 -415.71236 2257.79685 0.01690 0.00000 0.00000 0.00000 + C 0.80435 4.50037 4.35996 0.02717 -0.02730 0.10095 -474.81414 -233.07026 89.46536 -0.01047 0.00000 0.00000 0.00000 + C -0.06402 1.80738 1.79754 0.05375 -0.01583 0.01774 91.02970 -191.75692 -672.21372 0.00253 0.00000 0.00000 0.00000 + C 0.84719 2.73831 2.70532 0.04893 -0.03415 0.00933 370.96599 -11.98134 -1062.35996 -0.01893 0.00000 0.00000 0.00000 + C 1.72237 -0.03964 1.73110 0.04576 0.03686 -0.00992 1438.34864 533.65109 1968.42605 0.00234 0.00000 0.00000 0.00000 + C 2.67050 0.82128 2.66123 -0.04924 0.04158 0.01228 1976.30593 -1134.38548 -1370.64691 -0.01008 0.00000 0.00000 0.00000 + C 1.77872 1.84374 3.57145 0.00727 -0.05303 0.01201 255.89473 -1465.91682 -66.35948 0.00443 0.00000 0.00000 0.00000 + C 2.70460 2.65482 4.50692 -0.04923 0.04274 -0.07926 663.23100 351.53938 -195.68875 0.01737 0.00000 0.00000 0.00000 + C 1.76093 1.74271 -0.01801 -0.00019 0.04214 -0.04434 -36.28641 -292.79532 626.13977 -0.01340 0.00000 0.00000 0.00000 + C 2.64957 2.74573 0.86582 -0.00513 -0.10035 0.05755 -973.29188 1075.00304 209.28332 -0.00142 0.00000 0.00000 0.00000 + C 1.91733 3.62056 1.84271 -0.13071 -0.04657 -0.02797 655.41344 -855.60112 592.22123 -0.00223 0.00000 0.00000 0.00000 + C 2.70451 4.40264 2.70454 0.04219 0.06372 0.03312 92.51023 169.40146 -1951.28308 0.01773 0.00000 0.00000 0.00000 + C 3.54472 1.73267 1.72163 -0.01185 0.00847 0.02832 -1288.19321 1483.41571 -1364.65702 0.00986 0.00000 0.00000 0.00000 + C 4.46452 2.61639 2.54853 -0.02236 -0.00365 0.05697 -1345.42104 1127.29021 43.65640 0.00280 0.00000 0.00000 0.00000 + C 3.64943 -0.00978 -0.01956 -0.00486 -0.03956 0.03693 -465.29239 -490.45320 1577.42275 -0.01897 0.00000 0.00000 0.00000 + C 4.48572 0.88257 0.97090 0.03924 0.02793 -0.07913 -2432.08485 351.37192 -681.20279 0.00156 0.00000 0.00000 0.00000 +16 +time= 160.000 (fs) Energy= -92.27456 (Hartree) Temperature= 1386.935 (Given Temp.= 939.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02590 3.53854 3.66660 0.00014 0.04889 -0.14195 1452.96041 -171.34258 1666.58077 0.01427 0.00000 0.00000 0.00000 + C 0.80088 4.49702 4.36492 0.04384 -0.01943 0.10757 -346.30443 -334.52251 495.18000 -0.00806 0.00000 0.00000 0.00000 + C -0.06097 1.80490 1.79179 0.05045 -0.00862 0.01142 305.34723 -248.29437 -574.29138 0.00364 0.00000 0.00000 0.00000 + C 0.85274 2.73681 2.69549 0.05365 -0.04237 0.02556 554.87599 -149.76838 -983.38506 -0.01846 0.00000 0.00000 0.00000 + C 1.73805 -0.03301 1.74961 0.03329 0.03055 -0.02353 1567.99598 662.58224 1851.69515 0.00448 0.00000 0.00000 0.00000 + C 2.68750 0.81206 2.64855 -0.05019 0.04846 0.03165 1699.91122 -921.59315 -1267.75996 -0.01017 0.00000 0.00000 0.00000 + C 1.78148 1.82750 3.57129 0.00386 -0.04299 0.00060 275.37680 -1623.81511 -15.17877 0.00431 0.00000 0.00000 0.00000 + C 2.70897 2.65993 4.50182 -0.05504 0.03061 -0.06842 437.84326 511.36218 -509.52307 0.01387 0.00000 0.00000 0.00000 + C 1.76057 1.74160 -0.01379 -0.00733 0.04286 -0.05554 -35.70068 -110.39454 421.95925 -0.01390 0.00000 0.00000 0.00000 + C 2.64000 2.75200 0.87016 0.00018 -0.10401 0.05182 -956.35662 626.60239 434.37553 0.00010 0.00000 0.00000 0.00000 + C 1.91833 3.61045 1.84727 -0.14280 -0.03182 -0.03619 99.96852 -1011.00236 455.73089 -0.00166 0.00000 0.00000 0.00000 + C 2.70711 4.40685 2.68713 0.04320 0.05730 0.05545 259.90915 421.37218 -1741.34365 0.01632 0.00000 0.00000 0.00000 + C 3.53186 1.74727 1.70966 -0.00943 0.00519 0.03196 -1286.27822 1460.37001 -1196.97879 0.00854 0.00000 0.00000 0.00000 + C 4.45068 2.62708 2.55126 -0.00826 -0.00999 0.06159 -1383.90730 1068.92405 272.81884 0.00161 0.00000 0.00000 0.00000 + C 3.64476 -0.01610 -0.00290 -0.01230 -0.02857 0.01639 -467.00773 -631.62577 1665.81013 -0.01699 0.00000 0.00000 0.00000 + C 4.46394 0.88708 0.96115 0.05659 0.02342 -0.06774 -2178.63358 451.14570 -975.68989 0.00210 0.00000 0.00000 0.00000 +16 +time= 161.000 (fs) Energy= -92.27491 (Hartree) Temperature= 1257.327 (Given Temp.= 938.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01196 3.53888 3.67683 -0.01024 0.03731 -0.14886 1394.22539 33.78899 1023.46278 0.01108 0.00000 0.00000 0.00000 + C 0.79934 4.49303 4.37402 0.05923 -0.01052 0.10694 -154.57824 -399.41811 910.46990 -0.00541 0.00000 0.00000 0.00000 + C -0.05599 1.80217 1.78675 0.04534 0.00003 0.00512 497.26854 -272.93321 -504.75623 0.00432 0.00000 0.00000 0.00000 + C 0.86023 2.73366 2.68709 0.05509 -0.04871 0.03780 749.53526 -315.12857 -839.86411 -0.01695 0.00000 0.00000 0.00000 + C 1.75444 -0.02542 1.76642 0.01748 0.02224 -0.03498 1638.83937 759.39083 1680.64498 0.00609 0.00000 0.00000 0.00000 + C 2.70177 0.80519 2.63767 -0.04782 0.05482 0.04743 1427.26171 -687.55185 -1087.96037 -0.01012 0.00000 0.00000 0.00000 + C 1.78427 1.81019 3.57117 0.00134 -0.03185 -0.01013 279.80467 -1731.50346 -12.30704 0.00410 0.00000 0.00000 0.00000 + C 2.71095 2.66608 4.49416 -0.05697 0.01639 -0.05391 197.09179 614.60418 -765.99631 0.01124 0.00000 0.00000 0.00000 + C 1.75993 1.74228 -0.01199 -0.01348 0.04123 -0.06042 -63.90378 67.81499 179.63271 -0.01375 0.00000 0.00000 0.00000 + C 2.63084 2.75380 0.87643 0.00605 -0.10116 0.04050 -916.53467 179.88378 626.33732 0.00164 0.00000 0.00000 0.00000 + C 1.91350 3.59947 1.85017 -0.14455 -0.01544 -0.03886 -482.43011 -1098.47687 290.38997 -0.00095 0.00000 0.00000 0.00000 + C 2.71135 4.41322 2.67267 0.03809 0.04652 0.07066 424.30921 636.38949 -1445.85015 0.01362 0.00000 0.00000 0.00000 + C 3.51914 1.76149 1.69947 -0.00602 0.00094 0.03501 -1271.92131 1421.89372 -1018.83078 0.00707 0.00000 0.00000 0.00000 + C 4.43707 2.63693 2.55637 0.00590 -0.01448 0.06311 -1360.81202 984.95609 510.96152 0.00022 0.00000 0.00000 0.00000 + C 3.63978 -0.02331 0.01374 -0.01811 -0.01609 -0.00477 -497.70132 -721.40855 1664.02678 -0.01472 0.00000 0.00000 0.00000 + C 4.44533 0.89236 0.94904 0.06819 0.01862 -0.05393 -1860.45449 527.69855 -1210.36096 0.00252 0.00000 0.00000 0.00000 +16 +time= 162.000 (fs) Energy= -92.27899 (Hartree) Temperature= 1182.142 (Given Temp.= 937.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00098 3.54072 3.68061 -0.01984 0.02408 -0.14571 1293.96544 183.40383 377.55126 0.00768 0.00000 0.00000 0.00000 + C 0.80025 4.48878 4.38707 0.07190 -0.00256 0.09912 91.78215 -425.08189 1304.61989 -0.00279 0.00000 0.00000 0.00000 + C -0.04939 1.79956 1.78212 0.03929 0.00903 0.00014 659.88627 -261.23338 -462.88992 0.00452 0.00000 0.00000 0.00000 + C 0.86964 2.72867 2.68057 0.05272 -0.05287 0.04575 940.93050 -498.92391 -651.54975 -0.01456 0.00000 0.00000 0.00000 + C 1.77084 -0.01724 1.78110 -0.00031 0.01271 -0.04387 1640.45334 817.34034 1467.87751 0.00697 0.00000 0.00000 0.00000 + C 2.71351 0.80082 2.62917 -0.04313 0.06027 0.05879 1173.51485 -436.58751 -850.21346 -0.00987 0.00000 0.00000 0.00000 + C 1.78701 1.79232 3.57064 0.00000 -0.01999 -0.01944 273.51726 -1787.17533 -52.96486 0.00349 0.00000 0.00000 0.00000 + C 2.71053 2.67263 4.48464 -0.05581 0.00129 -0.03703 -41.66353 655.00936 -951.97568 0.00963 0.00000 0.00000 0.00000 + C 1.75878 1.74460 -0.01272 -0.01800 0.03783 -0.05925 -115.64024 231.86498 -72.65292 -0.01292 0.00000 0.00000 0.00000 + C 2.62231 2.75143 0.88406 0.01109 -0.09267 0.02497 -853.18015 -237.09883 763.59176 0.00321 0.00000 0.00000 0.00000 + C 1.90303 3.58832 1.85138 -0.13655 0.00196 -0.03750 -1046.94740 -1114.49613 120.67103 -0.00016 0.00000 0.00000 0.00000 + C 2.71696 4.42119 2.66168 0.02765 0.03247 0.07870 560.65210 797.80760 -1098.95336 0.00996 0.00000 0.00000 0.00000 + C 3.50671 1.77515 1.69113 -0.00089 -0.00440 0.03810 -1242.42077 1365.64804 -834.26517 0.00541 0.00000 0.00000 0.00000 + C 4.42428 2.64578 2.56381 0.01905 -0.01741 0.06167 -1279.27715 884.74272 744.59034 -0.00122 0.00000 0.00000 0.00000 + C 3.63428 -0.03087 0.02948 -0.02180 -0.00255 -0.02524 -549.83773 -756.00515 1574.20163 -0.01197 0.00000 0.00000 0.00000 + C 4.43028 0.89817 0.93527 0.07387 0.01289 -0.03834 -1505.73494 580.78527 -1377.63831 0.00260 0.00000 0.00000 0.00000 +16 +time= 163.000 (fs) Energy= -92.28590 (Hartree) Temperature= 1153.437 (Given Temp.= 936.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01256 3.54344 3.67832 -0.02702 0.01160 -0.13376 1157.78954 272.83108 -228.41250 0.00426 0.00000 0.00000 0.00000 + C 0.80404 4.48461 4.40355 0.08047 0.00296 0.08453 378.81015 -417.01692 1648.75013 -0.00062 0.00000 0.00000 0.00000 + C -0.04149 1.79743 1.77769 0.03307 0.01737 -0.00249 790.40576 -213.38779 -442.46161 0.00441 0.00000 0.00000 0.00000 + C 0.88078 2.72176 2.67619 0.04619 -0.05456 0.04944 1113.56854 -691.14765 -438.47433 -0.01171 0.00000 0.00000 0.00000 + C 1.78652 -0.00891 1.79336 -0.01816 0.00291 -0.04994 1568.25541 833.27628 1226.55082 0.00745 0.00000 0.00000 0.00000 + C 2.72299 0.79908 2.62341 -0.03737 0.06418 0.06543 948.38389 -173.90616 -575.74698 -0.00920 0.00000 0.00000 0.00000 + C 1.78963 1.77441 3.56935 -0.00002 -0.00784 -0.02683 261.85413 -1790.57066 -129.52650 0.00249 0.00000 0.00000 0.00000 + C 2.70787 2.67895 4.47403 -0.05233 -0.01342 -0.01939 -265.42579 631.81812 -1060.67394 0.00851 0.00000 0.00000 0.00000 + C 1.75695 1.74835 -0.01581 -0.02048 0.03304 -0.05275 -183.22735 374.80536 -309.38806 -0.01151 0.00000 0.00000 0.00000 + C 2.61460 2.74541 0.89238 0.01387 -0.07947 0.00693 -771.12630 -601.67035 831.25655 0.00493 0.00000 0.00000 0.00000 + C 1.88750 3.57774 1.85101 -0.12022 0.01890 -0.03407 -1553.69586 -1058.27159 -36.47319 0.00082 0.00000 0.00000 0.00000 + C 2.72344 4.43014 2.65435 0.01356 0.01695 0.08033 648.37402 894.52914 -733.17854 0.00583 0.00000 0.00000 0.00000 + C 3.49479 1.78804 1.68469 0.00647 -0.01081 0.04155 -1191.94282 1288.59902 -644.20739 0.00346 0.00000 0.00000 0.00000 + C 4.41282 2.65354 2.57343 0.03027 -0.01906 0.05744 -1146.57078 775.93705 961.53166 -0.00256 0.00000 0.00000 0.00000 + C 3.62814 -0.03821 0.04351 -0.02325 0.01157 -0.04372 -613.99345 -733.56152 1403.63536 -0.00860 0.00000 0.00000 0.00000 + C 4.41886 0.90424 0.92054 0.07423 0.00577 -0.02174 -1141.45911 607.73661 -1473.18149 0.00202 0.00000 0.00000 0.00000 +16 +time= 164.000 (fs) Energy= -92.29411 (Hartree) Temperature= 1151.289 (Given Temp.= 935.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02253 3.54652 3.67073 -0.03076 0.00127 -0.11456 997.43367 307.62721 -759.31154 0.00085 0.00000 0.00000 0.00000 + C 0.81092 4.48074 4.42273 0.08403 0.00533 0.06405 687.52219 -386.59102 1917.18366 0.00105 0.00000 0.00000 0.00000 + C -0.03260 1.79609 1.77336 0.02708 0.02399 -0.00212 889.24299 -133.75535 -433.15716 0.00418 0.00000 0.00000 0.00000 + C 0.89329 2.71295 2.67399 0.03570 -0.05367 0.04921 1251.15822 -881.14982 -219.41812 -0.00889 0.00000 0.00000 0.00000 + C 1.80078 -0.00083 1.80306 -0.03430 -0.00628 -0.05286 1425.53507 808.09683 970.05659 0.00753 0.00000 0.00000 0.00000 + C 2.73054 0.80001 2.62055 -0.03177 0.06601 0.06709 755.43876 93.25887 -285.96286 -0.00789 0.00000 0.00000 0.00000 + C 1.79213 1.75698 3.56702 0.00119 0.00419 -0.03190 250.35919 -1742.95146 -232.50100 0.00127 0.00000 0.00000 0.00000 + C 2.70322 2.68444 4.46311 -0.04712 -0.02658 -0.00262 -465.03959 549.53586 -1092.32284 0.00747 0.00000 0.00000 0.00000 + C 1.75437 1.75326 -0.02091 -0.02058 0.02718 -0.04174 -257.74253 491.74911 -509.17862 -0.00975 0.00000 0.00000 0.00000 + C 2.60779 2.73645 0.90060 0.01364 -0.06250 -0.01203 -680.68164 -896.32967 822.19767 0.00670 0.00000 0.00000 0.00000 + C 1.86779 3.56839 1.84928 -0.09766 0.03367 -0.03016 -1970.70320 -934.98595 -172.83637 0.00199 0.00000 0.00000 0.00000 + C 2.73019 4.43937 2.65058 -0.00203 0.00204 0.07663 674.65027 923.40669 -376.17515 0.00172 0.00000 0.00000 0.00000 + C 3.48366 1.79991 1.68021 0.01594 -0.01789 0.04542 -1112.77208 1187.78081 -447.89627 0.00134 0.00000 0.00000 0.00000 + C 4.40308 2.66018 2.58494 0.03879 -0.01944 0.05071 -973.19263 664.48166 1150.90165 -0.00383 0.00000 0.00000 0.00000 + C 3.62134 -0.04475 0.05516 -0.02272 0.02561 -0.05918 -680.62428 -654.29706 1164.44980 -0.00482 0.00000 0.00000 0.00000 + C 4.41096 0.91028 0.90558 0.06993 -0.00282 -0.00510 -790.58441 604.12329 -1496.02945 0.00109 0.00000 0.00000 0.00000 +16 +time= 165.000 (fs) Energy= -92.30196 (Hartree) Temperature= 1152.769 (Given Temp.= 934.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03082 3.54951 3.65885 -0.03090 -0.00662 -0.08996 828.17034 298.80606 -1188.10832 -0.00253 0.00000 0.00000 0.00000 + C 0.82088 4.47726 4.44362 0.08223 0.00498 0.03893 996.14649 -347.60628 2089.04466 0.00235 0.00000 0.00000 0.00000 + C -0.02301 1.79578 1.76914 0.02159 0.02802 0.00135 958.62073 -30.79391 -422.34547 0.00397 0.00000 0.00000 0.00000 + C 0.90668 2.70237 2.67388 0.02190 -0.05009 0.04551 1338.99509 -1058.20484 -10.82460 -0.00627 0.00000 0.00000 0.00000 + C 1.81301 0.00663 1.81019 -0.04712 -0.01427 -0.05227 1222.58209 746.12353 712.35749 0.00705 0.00000 0.00000 0.00000 + C 2.73647 0.80357 2.62053 -0.02717 0.06521 0.06392 593.02812 355.77279 -2.14544 -0.00601 0.00000 0.00000 0.00000 + C 1.79457 1.74051 3.56351 0.00346 0.01567 -0.03424 244.00550 -1647.20589 -351.10176 0.00002 0.00000 0.00000 0.00000 + C 2.69688 2.68862 4.45257 -0.04061 -0.03721 0.01199 -634.26460 417.22658 -1053.69302 0.00623 0.00000 0.00000 0.00000 + C 1.75108 1.75906 -0.02746 -0.01815 0.02037 -0.02728 -329.10005 579.31657 -655.02856 -0.00797 0.00000 0.00000 0.00000 + C 2.60184 2.72536 0.90796 0.01031 -0.04275 -0.03039 -594.58429 -1108.35429 736.17253 0.00867 0.00000 0.00000 0.00000 + C 1.84503 3.56082 1.84641 -0.07123 0.04495 -0.02677 -2276.02644 -756.64300 -287.11343 0.00301 0.00000 0.00000 0.00000 + C 2.73655 4.44827 2.65009 -0.01725 -0.01056 0.06871 636.07151 889.82515 -49.70386 -0.00192 0.00000 0.00000 0.00000 + C 3.47369 1.81053 1.67777 0.02692 -0.02515 0.04940 -997.83879 1061.73865 -244.31432 -0.00090 0.00000 0.00000 0.00000 + C 4.39536 2.66574 2.59797 0.04410 -0.01865 0.04183 -772.23970 555.84762 1303.55728 -0.00482 0.00000 0.00000 0.00000 + C 3.61392 -0.04996 0.06388 -0.02080 0.03872 -0.07079 -741.48727 -521.21558 872.39627 -0.00100 0.00000 0.00000 0.00000 + C 4.40624 0.91594 0.89108 0.06188 -0.01243 0.01054 -472.07873 565.36687 -1449.14945 0.00011 0.00000 0.00000 0.00000 +16 +time= 166.000 (fs) Energy= -92.30817 (Hartree) Temperature= 1138.605 (Given Temp.= 933.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03747 3.55209 3.64388 -0.02801 -0.01253 -0.06209 665.35773 258.21713 -1496.72614 -0.00546 0.00000 0.00000 0.00000 + C 0.83370 4.47415 4.46511 0.07530 0.00299 0.01135 1282.51835 -311.50107 2149.71048 0.00299 0.00000 0.00000 0.00000 + C -0.01299 1.79662 1.76516 0.01661 0.02892 0.00744 1001.78082 83.76323 -397.52207 0.00381 0.00000 0.00000 0.00000 + C 0.92034 2.69025 2.67562 0.00592 -0.04368 0.03881 1365.84617 -1211.72301 173.38975 -0.00398 0.00000 0.00000 0.00000 + C 1.82277 0.01317 1.81487 -0.05552 -0.02065 -0.04815 976.02237 653.99593 468.22585 0.00600 0.00000 0.00000 0.00000 + C 2.74104 0.80960 2.62309 -0.02387 0.06143 0.05625 456.13460 602.67451 255.99610 -0.00377 0.00000 0.00000 0.00000 + C 1.79704 1.72543 3.55878 0.00633 0.02598 -0.03358 246.92135 -1507.92246 -473.30312 -0.00123 0.00000 0.00000 0.00000 + C 2.68919 2.69109 4.44301 -0.03296 -0.04459 0.02344 -768.79289 247.63644 -956.75470 0.00463 0.00000 0.00000 0.00000 + C 1.74721 1.76540 -0.03481 -0.01328 0.01277 -0.01049 -387.01284 634.78980 -735.08738 -0.00606 0.00000 0.00000 0.00000 + C 2.59659 2.71306 0.91375 0.00470 -0.02149 -0.04676 -525.26022 -1229.88829 579.33022 0.01073 0.00000 0.00000 0.00000 + C 1.82044 3.55542 1.84259 -0.04302 0.05182 -0.02415 -2458.45840 -540.22016 -382.11845 0.00394 0.00000 0.00000 0.00000 + C 2.74192 4.45633 2.65239 -0.03074 -0.01981 0.05746 537.23345 806.03683 229.99425 -0.00483 0.00000 0.00000 0.00000 + C 3.46526 1.81964 1.67743 0.03836 -0.03168 0.05304 -842.83536 911.09286 -33.62235 -0.00299 0.00000 0.00000 0.00000 + C 4.38978 2.67029 2.61210 0.04617 -0.01668 0.03091 -558.24999 454.81491 1412.21036 -0.00547 0.00000 0.00000 0.00000 + C 3.60601 -0.05337 0.06934 -0.01833 0.04972 -0.07797 -791.06525 -340.79310 546.06210 0.00268 0.00000 0.00000 0.00000 + C 4.40423 0.92083 0.87769 0.05112 -0.02220 0.02437 -200.13989 489.02646 -1339.78488 -0.00099 0.00000 0.00000 0.00000 +16 +time= 167.000 (fs) Energy= -92.31200 (Hartree) Temperature= 1097.408 (Given Temp.= 932.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04268 3.55404 3.62711 -0.02315 -0.01717 -0.03318 521.27852 195.39395 -1676.98166 -0.00791 0.00000 0.00000 0.00000 + C 0.84897 4.47130 4.48606 0.06410 0.00070 -0.01630 1526.53377 -284.84386 2094.49242 0.00310 0.00000 0.00000 0.00000 + C -0.00277 1.79858 1.76168 0.01213 0.02642 0.01532 1022.03044 196.49192 -348.77663 0.00366 0.00000 0.00000 0.00000 + C 0.93360 2.67694 2.67884 -0.01079 -0.03441 0.02955 1325.84322 -1331.17919 321.97484 -0.00185 0.00000 0.00000 0.00000 + C 1.82983 0.01857 1.81739 -0.05913 -0.02530 -0.04079 706.29867 539.80075 251.83059 0.00452 0.00000 0.00000 0.00000 + C 2.74442 0.81782 2.62780 -0.02174 0.05456 0.04495 338.63050 822.26477 471.08135 -0.00130 0.00000 0.00000 0.00000 + C 1.79965 1.71211 3.55291 0.00936 0.03470 -0.02967 261.18349 -1332.18229 -586.59709 -0.00251 0.00000 0.00000 0.00000 + C 2.68054 2.69165 4.43484 -0.02420 -0.04824 0.03127 -865.41864 55.89267 -817.09548 0.00268 0.00000 0.00000 0.00000 + C 1.74299 1.77197 -0.04224 -0.00633 0.00469 0.00737 -422.13688 656.41652 -742.83882 -0.00403 0.00000 0.00000 0.00000 + C 2.59178 2.70047 0.91739 -0.00183 -0.00041 -0.06003 -481.29449 -1258.90548 363.32142 0.01251 0.00000 0.00000 0.00000 + C 1.79528 3.55236 1.83798 -0.01488 0.05400 -0.02178 -2516.24235 -305.69675 -461.62201 0.00463 0.00000 0.00000 0.00000 + C 2.74580 4.46321 2.65690 -0.04167 -0.02534 0.04383 388.18556 688.06236 451.19291 -0.00700 0.00000 0.00000 0.00000 + C 3.45878 1.82704 1.67925 0.04898 -0.03671 0.05568 -648.01506 740.27737 182.14228 -0.00467 0.00000 0.00000 0.00000 + C 4.38633 2.67395 2.62680 0.04520 -0.01368 0.01856 -345.30125 365.99136 1470.63201 -0.00575 0.00000 0.00000 0.00000 + C 3.59774 -0.05461 0.07140 -0.01602 0.05769 -0.08035 -827.54701 -124.11481 205.61126 0.00607 0.00000 0.00000 0.00000 + C 4.40439 0.92459 0.86590 0.03889 -0.03110 0.03562 15.97152 376.33072 -1178.36740 -0.00217 0.00000 0.00000 0.00000 +16 +time= 168.000 (fs) Energy= -92.31339 (Hartree) Temperature= 1027.245 (Given Temp.= 931.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04671 3.55521 3.60980 -0.01754 -0.02119 -0.00548 403.26081 116.67016 -1730.92067 -0.00951 0.00000 0.00000 0.00000 + C 0.86610 4.46861 4.50535 0.04975 -0.00091 -0.04188 1712.69834 -268.54001 1928.77835 0.00283 0.00000 0.00000 0.00000 + C 0.00745 1.80152 1.75897 0.00804 0.02079 0.02380 1022.52957 293.66469 -270.33702 0.00382 0.00000 0.00000 0.00000 + C 0.94579 2.66287 2.68310 -0.02675 -0.02244 0.01829 1219.33449 -1406.64655 425.87386 0.00014 0.00000 0.00000 0.00000 + C 1.83417 0.02269 1.81814 -0.05816 -0.02844 -0.03097 434.22780 411.83995 75.18914 0.00290 0.00000 0.00000 0.00000 + C 2.74677 0.82785 2.63410 -0.02028 0.04492 0.03104 235.00948 1003.13814 630.01882 0.00112 0.00000 0.00000 0.00000 + C 1.80252 1.70082 3.54613 0.01184 0.04145 -0.02258 286.76158 -1128.71091 -678.39278 -0.00384 0.00000 0.00000 0.00000 + C 2.67132 2.69024 4.42832 -0.01446 -0.04821 0.03550 -921.52231 -141.58517 -651.90985 0.00038 0.00000 0.00000 0.00000 + C 1.73871 1.77841 -0.04901 0.00207 -0.00359 0.02500 -427.27380 643.93487 -677.68503 -0.00202 0.00000 0.00000 0.00000 + C 2.58712 2.68847 0.91842 -0.00754 0.01889 -0.06921 -465.43478 -1200.61945 103.71075 0.01389 0.00000 0.00000 0.00000 + C 1.77072 3.55163 1.83270 0.01115 0.05173 -0.01930 -2456.01610 -73.28281 -527.50284 0.00466 0.00000 0.00000 0.00000 + C 2.74782 4.46874 2.66296 -0.04980 -0.02738 0.02857 201.75896 552.86016 606.54126 -0.00829 0.00000 0.00000 0.00000 + C 3.45459 1.83261 1.68323 0.05739 -0.03936 0.05648 -419.16517 556.72528 398.14825 -0.00595 0.00000 0.00000 0.00000 + C 4.38486 2.67688 2.64156 0.04168 -0.00979 0.00502 -146.14194 293.21547 1475.40015 -0.00571 0.00000 0.00000 0.00000 + C 3.58921 -0.05347 0.07011 -0.01446 0.06184 -0.07802 -852.45270 114.55692 -128.48626 0.00888 0.00000 0.00000 0.00000 + C 4.40612 0.92692 0.85612 0.02629 -0.03809 0.04383 172.42579 232.77929 -978.42612 -0.00331 0.00000 0.00000 0.00000 +16 +time= 169.000 (fs) Energy= -92.31282 (Hartree) Temperature= 934.697 (Given Temp.= 930.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04985 3.55547 3.59311 -0.01221 -0.02458 0.01939 313.30246 25.50247 -1669.85615 -0.01052 0.00000 0.00000 0.00000 + C 0.88441 4.46602 4.52202 0.03310 -0.00103 -0.06368 1831.29919 -259.34447 1667.04253 0.00242 0.00000 0.00000 0.00000 + C 0.01751 1.80515 1.75736 0.00424 0.01256 0.03156 1006.00342 363.37240 -161.33064 0.00413 0.00000 0.00000 0.00000 + C 0.95632 2.64857 2.68789 -0.04070 -0.00832 0.00585 1052.98806 -1429.62460 479.18656 0.00197 0.00000 0.00000 0.00000 + C 1.83596 0.02546 1.81761 -0.05331 -0.03044 -0.01962 178.86790 277.23254 -53.42633 0.00145 0.00000 0.00000 0.00000 + C 2.74819 0.83921 2.64135 -0.01870 0.03308 0.01598 142.09218 1136.11925 724.96074 0.00326 0.00000 0.00000 0.00000 + C 1.80573 1.69175 3.53876 0.01322 0.04607 -0.01270 320.94299 -907.25405 -736.90704 -0.00513 0.00000 0.00000 0.00000 + C 2.66197 2.68694 4.42354 -0.00413 -0.04474 0.03653 -935.38555 -329.35474 -477.33716 -0.00217 0.00000 0.00000 0.00000 + C 1.73473 1.78439 -0.05446 0.01110 -0.01153 0.04106 -398.19466 598.43261 -544.25524 0.00015 0.00000 0.00000 0.00000 + C 2.58239 2.67780 0.91662 -0.01087 0.03499 -0.07346 -473.29020 -1066.73399 -180.58382 0.01461 0.00000 0.00000 0.00000 + C 1.74779 3.55302 1.82690 0.03375 0.04568 -0.01649 -2292.76106 138.89930 -580.05189 0.00422 0.00000 0.00000 0.00000 + C 2.74773 4.47290 2.66989 -0.05517 -0.02644 0.01264 -8.70177 415.76129 692.62999 -0.00879 0.00000 0.00000 0.00000 + C 3.45291 1.83632 1.68930 0.06248 -0.03911 0.05467 -167.24532 371.08050 606.87869 -0.00669 0.00000 0.00000 0.00000 + C 4.38516 2.67927 2.65580 0.03619 -0.00537 -0.00877 29.28257 239.54377 1424.72010 -0.00567 0.00000 0.00000 0.00000 + C 3.58052 -0.04988 0.06574 -0.01362 0.06176 -0.07136 -869.61731 358.51849 -437.13366 0.01118 0.00000 0.00000 0.00000 + C 4.40882 0.92760 0.84857 0.01432 -0.04241 0.04886 270.41710 67.84922 -754.53669 -0.00442 0.00000 0.00000 0.00000 +16 +time= 170.000 (fs) Energy= -92.31115 (Hartree) Temperature= 831.520 (Given Temp.= 929.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05234 3.55472 3.57799 -0.00794 -0.02702 0.03999 249.05325 -74.97500 -1511.50166 -0.01116 0.00000 0.00000 0.00000 + C 0.90318 4.46351 4.53531 0.01506 0.00027 -0.08085 1876.97617 -251.10070 1329.89022 0.00206 0.00000 0.00000 0.00000 + C 0.02726 1.80912 1.75710 0.00061 0.00258 0.03750 974.88099 396.54574 -26.35324 0.00434 0.00000 0.00000 0.00000 + C 0.96470 2.63463 2.69268 -0.05175 0.00699 -0.00678 838.23175 -1394.55216 479.64187 0.00361 0.00000 0.00000 0.00000 + C 1.83551 0.02687 1.81630 -0.04554 -0.03161 -0.00787 -44.75414 141.04038 -130.13727 0.00037 0.00000 0.00000 0.00000 + C 2.74879 0.85136 2.64889 -0.01645 0.01966 0.00112 59.87774 1214.96825 754.49949 0.00503 0.00000 0.00000 0.00000 + C 1.80932 1.68497 3.53123 0.01302 0.04854 -0.00061 358.93562 -677.79731 -752.87708 -0.00622 0.00000 0.00000 0.00000 + C 2.65290 2.68200 4.42047 0.00635 -0.03842 0.03503 -907.02337 -494.10779 -307.10904 -0.00475 0.00000 0.00000 0.00000 + C 1.73139 1.78962 -0.05798 0.01986 -0.01873 0.05444 -334.20009 523.12509 -352.55587 0.00252 0.00000 0.00000 0.00000 + C 2.57745 2.66906 0.91193 -0.01075 0.04698 -0.07245 -494.33773 -874.34094 -468.45685 0.01452 0.00000 0.00000 0.00000 + C 1.72733 3.55619 1.82071 0.05207 0.03670 -0.01322 -2046.34374 316.51361 -618.85608 0.00348 0.00000 0.00000 0.00000 + C 2.74543 4.47579 2.67699 -0.05795 -0.02318 -0.00302 -230.82657 289.06636 710.25944 -0.00853 0.00000 0.00000 0.00000 + C 3.45384 1.83828 1.69728 0.06372 -0.03596 0.04980 92.98041 195.38793 798.19924 -0.00702 0.00000 0.00000 0.00000 + C 4.38690 2.68134 2.66901 0.02941 -0.00078 -0.02192 173.98612 206.33581 1320.79568 -0.00572 0.00000 0.00000 0.00000 + C 3.57169 -0.04398 0.05870 -0.01322 0.05765 -0.06109 -882.73818 590.47711 -704.19689 0.01285 0.00000 0.00000 0.00000 + C 4.41198 0.92653 0.84336 0.00358 -0.04360 0.05064 315.30178 -106.58638 -521.24197 -0.00539 0.00000 0.00000 0.00000 +16 +time= 171.000 (fs) Energy= -92.30927 (Hartree) Temperature= 730.624 (Given Temp.= 928.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05439 3.55291 3.56521 -0.00515 -0.02808 0.05558 205.14544 -180.48047 -1278.39408 -0.01162 0.00000 0.00000 0.00000 + C 0.92166 4.46113 4.54472 -0.00326 0.00263 -0.09276 1848.45493 -238.10479 940.14239 0.00175 0.00000 0.00000 0.00000 + C 0.03657 1.81300 1.75836 -0.00306 -0.00813 0.04078 930.95715 388.09463 126.07683 0.00448 0.00000 0.00000 0.00000 + C 0.97060 2.62163 2.69698 -0.05933 0.02236 -0.01841 589.47158 -1300.04712 429.26724 0.00497 0.00000 0.00000 0.00000 + C 1.83325 0.02694 1.81475 -0.03597 -0.03209 0.00306 -226.43892 6.73731 -155.89808 -0.00012 0.00000 0.00000 0.00000 + C 2.74870 0.86373 2.65612 -0.01307 0.00533 -0.01218 -9.39538 1236.52456 722.96076 0.00650 0.00000 0.00000 0.00000 + C 1.81326 1.68047 3.52403 0.01098 0.04903 0.01264 394.39066 -449.67418 -719.69726 -0.00695 0.00000 0.00000 0.00000 + C 2.64452 2.67574 4.41896 0.01637 -0.03006 0.03179 -838.27952 -625.68845 -151.28638 -0.00721 0.00000 0.00000 0.00000 + C 1.72901 1.79385 -0.05914 0.02730 -0.02463 0.06398 -238.15417 422.61047 -116.23816 0.00483 0.00000 0.00000 0.00000 + C 2.57231 2.66263 0.90454 -0.00680 0.05476 -0.06615 -514.22644 -643.15866 -738.76313 0.01379 0.00000 0.00000 0.00000 + C 1.70994 3.56068 1.81428 0.06574 0.02585 -0.00973 -1738.89259 449.58119 -642.98090 0.00256 0.00000 0.00000 0.00000 + C 2.74089 4.47761 2.68363 -0.05841 -0.01831 -0.01762 -453.76833 181.74444 664.12103 -0.00753 0.00000 0.00000 0.00000 + C 3.45730 1.83869 1.70690 0.06127 -0.03034 0.04191 345.74031 40.93582 961.05371 -0.00716 0.00000 0.00000 0.00000 + C 4.38974 2.68327 2.68070 0.02200 0.00353 -0.03342 284.38974 193.37407 1169.32477 -0.00584 0.00000 0.00000 0.00000 + C 3.56275 -0.03603 0.04953 -0.01281 0.04986 -0.04816 -894.14824 795.05949 -917.46432 0.01370 0.00000 0.00000 0.00000 + C 4.41512 0.92376 0.84044 -0.00556 -0.04150 0.04947 314.75378 -277.50831 -292.22441 -0.00615 0.00000 0.00000 0.00000 +16 +time= 172.000 (fs) Energy= -92.30800 (Hartree) Temperature= 643.256 (Given Temp.= 927.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05614 3.55006 3.55526 -0.00398 -0.02740 0.06577 174.71225 -285.48863 -994.54383 -0.01211 0.00000 0.00000 0.00000 + C 0.93915 4.45896 4.54993 -0.02053 0.00511 -0.09898 1749.03541 -216.42692 521.52217 0.00156 0.00000 0.00000 0.00000 + C 0.04532 1.81637 1.76120 -0.00705 -0.01866 0.04089 875.11467 337.09742 284.67129 0.00456 0.00000 0.00000 0.00000 + C 0.97382 2.61014 2.70032 -0.06322 0.03652 -0.02785 322.34705 -1149.18950 334.72549 0.00585 0.00000 0.00000 0.00000 + C 1.82964 0.02570 1.81338 -0.02564 -0.03185 0.01213 -361.20336 -123.21005 -136.46222 -0.00008 0.00000 0.00000 0.00000 + C 2.74808 0.87573 2.66252 -0.00873 -0.00908 -0.02295 -61.80922 1200.32253 639.84483 0.00778 0.00000 0.00000 0.00000 + C 1.81746 1.67817 3.51768 0.00717 0.04778 0.02581 420.27599 -230.75821 -635.30617 -0.00722 0.00000 0.00000 0.00000 + C 2.63719 2.66856 4.41880 0.02541 -0.02047 0.02776 -733.12484 -717.95640 -16.04280 -0.00934 0.00000 0.00000 0.00000 + C 1.72784 1.79688 -0.05767 0.03252 -0.02883 0.06877 -116.85950 303.38647 147.33215 0.00693 0.00000 0.00000 0.00000 + C 2.56713 2.65871 0.89483 0.00058 0.05861 -0.05520 -517.74557 -392.06932 -971.61073 0.01248 0.00000 0.00000 0.00000 + C 1.69602 3.56601 1.80776 0.07492 0.01414 -0.00619 -1392.39560 532.95428 -652.47441 0.00175 0.00000 0.00000 0.00000 + C 2.73420 4.47860 2.68925 -0.05682 -0.01252 -0.03039 -668.53892 99.26678 561.81197 -0.00608 0.00000 0.00000 0.00000 + C 3.46307 1.83785 1.71775 0.05568 -0.02311 0.03149 576.96477 -83.54579 1085.25804 -0.00719 0.00000 0.00000 0.00000 + C 4.39334 2.68526 2.69050 0.01458 0.00705 -0.04251 359.89035 198.54534 979.65260 -0.00604 0.00000 0.00000 0.00000 + C 3.55371 -0.02643 0.03883 -0.01189 0.03917 -0.03364 -904.23328 959.28112 -1069.36736 0.01383 0.00000 0.00000 0.00000 + C 4.41790 0.91943 0.83965 -0.01295 -0.03638 0.04583 277.56980 -432.20910 -79.01104 -0.00667 0.00000 0.00000 0.00000 +16 +time= 173.000 (fs) Energy= -92.30793 (Hartree) Temperature= 577.315 (Given Temp.= 926.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05764 3.54622 3.54842 -0.00416 -0.02474 0.07048 150.69465 -383.29434 -683.89144 -0.01261 0.00000 0.00000 0.00000 + C 0.95502 4.45710 4.55091 -0.03565 0.00691 -0.09930 1586.77164 -185.99227 97.71328 0.00139 0.00000 0.00000 0.00000 + C 0.05339 1.81883 1.76557 -0.01163 -0.02811 0.03762 806.92151 246.40361 436.81516 0.00449 0.00000 0.00000 0.00000 + C 0.97434 2.60064 2.70239 -0.06320 0.04847 -0.03420 52.27055 -949.55648 206.83115 0.00626 0.00000 0.00000 0.00000 + C 1.82515 0.02324 1.81257 -0.01543 -0.03068 0.01843 -448.45707 -246.33539 -81.44063 0.00030 0.00000 0.00000 0.00000 + C 2.74714 0.88682 2.66770 -0.00370 -0.02280 -0.03042 -94.28338 1109.18415 517.91748 0.00898 0.00000 0.00000 0.00000 + C 1.82177 1.67789 3.51266 0.00189 0.04513 0.03755 430.19647 -27.24424 -502.38702 -0.00710 0.00000 0.00000 0.00000 + C 2.63121 2.66088 4.41977 0.03304 -0.01046 0.02360 -597.24879 -768.15497 96.65435 -0.01085 0.00000 0.00000 0.00000 + C 1.72804 1.79861 -0.05349 0.03484 -0.03090 0.06814 19.84666 173.12076 418.36086 0.00871 0.00000 0.00000 0.00000 + C 2.56221 2.65733 0.88332 0.01063 0.05913 -0.04050 -491.94689 -137.48832 -1150.82428 0.01066 0.00000 0.00000 0.00000 + C 1.68575 3.57167 1.80128 0.07994 0.00251 -0.00292 -1026.56974 565.91731 -648.09766 0.00120 0.00000 0.00000 0.00000 + C 2.72553 4.47904 2.69339 -0.05326 -0.00646 -0.04075 -867.83775 44.16186 413.37192 -0.00453 0.00000 0.00000 0.00000 + C 3.47083 1.83612 1.72938 0.04799 -0.01522 0.01938 775.79723 -173.17910 1163.13037 -0.00702 0.00000 0.00000 0.00000 + C 4.39737 2.68744 2.69813 0.00773 0.00939 -0.04846 402.48056 218.01267 763.28497 -0.00641 0.00000 0.00000 0.00000 + C 3.54459 -0.01569 0.02726 -0.01022 0.02652 -0.01865 -911.29582 1074.06893 -1156.99983 0.01338 0.00000 0.00000 0.00000 + C 4.42003 0.91384 0.84074 -0.01861 -0.02864 0.04042 212.66017 -559.62417 109.56132 -0.00684 0.00000 0.00000 0.00000 +16 +time= 174.000 (fs) Energy= -92.30934 (Hartree) Temperature= 536.376 (Given Temp.= 925.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05892 3.54156 3.54473 -0.00543 -0.02011 0.07010 127.22877 -466.59988 -369.06248 -0.01304 0.00000 0.00000 0.00000 + C 0.96875 4.45561 4.54783 -0.04783 0.00715 -0.09371 1373.15280 -149.91209 -308.24808 0.00111 0.00000 0.00000 0.00000 + C 0.06063 1.82005 1.77127 -0.01694 -0.03586 0.03107 724.54661 121.93338 569.76442 0.00431 0.00000 0.00000 0.00000 + C 0.97229 2.59352 2.70299 -0.05934 0.05745 -0.03692 -205.64609 -712.01083 59.35600 0.00639 0.00000 0.00000 0.00000 + C 1.82024 0.01964 1.81253 -0.00608 -0.02828 0.02142 -491.31689 -359.64081 -3.44551 0.00084 0.00000 0.00000 0.00000 + C 2.74608 0.89651 2.67142 0.00128 -0.03491 -0.03420 -105.17431 968.46424 372.12461 0.01004 0.00000 0.00000 0.00000 + C 1.82596 1.67946 3.50937 -0.00433 0.04131 0.04668 418.97913 156.45829 -328.68025 -0.00665 0.00000 0.00000 0.00000 + C 2.62684 2.65311 4.42164 0.03899 -0.00067 0.01989 -437.55353 -776.89019 187.77956 -0.01167 0.00000 0.00000 0.00000 + C 1.72964 1.79902 -0.04673 0.03396 -0.03061 0.06194 159.83120 40.59216 675.52271 0.01016 0.00000 0.00000 0.00000 + C 2.55793 2.65841 0.87068 0.02217 0.05704 -0.02315 -427.50308 107.62136 -1264.37907 0.00846 0.00000 0.00000 0.00000 + C 1.67917 3.57718 1.79496 0.08111 -0.00813 -0.00024 -658.42311 551.31154 -631.66640 0.00081 0.00000 0.00000 0.00000 + C 2.71507 4.47920 2.69569 -0.04789 -0.00074 -0.04806 -1045.32700 16.09026 230.40570 -0.00319 0.00000 0.00000 0.00000 + C 3.48019 1.83385 1.74128 0.03906 -0.00768 0.00654 935.89976 -227.18401 1190.52470 -0.00654 0.00000 0.00000 0.00000 + C 4.40153 2.68990 2.70347 0.00176 0.01029 -0.05087 416.06880 246.42764 533.81509 -0.00699 0.00000 0.00000 0.00000 + C 3.53546 -0.00435 0.01544 -0.00781 0.01298 -0.00429 -912.80696 1134.32807 -1181.92333 0.01259 0.00000 0.00000 0.00000 + C 4.42131 0.90733 0.84343 -0.02256 -0.01894 0.03386 128.04390 -650.98913 268.11232 -0.00664 0.00000 0.00000 0.00000 +16 +time= 175.000 (fs) Energy= -92.31212 (Hartree) Temperature= 519.286 (Given Temp.= 924.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05991 3.53627 3.54403 -0.00733 -0.01368 0.06503 99.86312 -528.48695 -69.85240 -0.01329 0.00000 0.00000 0.00000 + C 0.97997 4.45446 4.54108 -0.05672 0.00539 -0.08249 1121.90931 -114.76801 -674.65017 0.00072 0.00000 0.00000 0.00000 + C 0.06689 1.81977 1.77798 -0.02297 -0.04148 0.02169 625.55826 -28.40391 671.61846 0.00404 0.00000 0.00000 0.00000 + C 0.96791 2.58902 2.70206 -0.05191 0.06297 -0.03586 -437.24819 -449.68724 -92.61469 0.00642 0.00000 0.00000 0.00000 + C 1.81528 0.01505 1.81337 0.00210 -0.02454 0.02087 -495.33857 -459.09568 83.39370 0.00135 0.00000 0.00000 0.00000 + C 2.74513 0.90437 2.67360 0.00556 -0.04468 -0.03428 -95.59863 786.46870 218.05060 0.01081 0.00000 0.00000 0.00000 + C 1.82979 1.68263 3.50811 -0.01091 0.03656 0.05229 383.82315 317.04102 -125.93824 -0.00596 0.00000 0.00000 0.00000 + C 2.62422 2.64564 4.42425 0.04321 0.00836 0.01693 -261.40960 -747.07036 260.41607 -0.01180 0.00000 0.00000 0.00000 + C 1.73254 1.79817 -0.03775 0.03007 -0.02798 0.05050 290.55629 -85.08924 897.89476 0.01128 0.00000 0.00000 0.00000 + C 2.55474 2.66175 0.85763 0.03412 0.05282 -0.00439 -319.85101 333.92405 -1305.05583 0.00607 0.00000 0.00000 0.00000 + C 1.67614 3.58213 1.78890 0.07870 -0.01717 0.00168 -302.50790 495.19359 -606.15857 0.00041 0.00000 0.00000 0.00000 + C 2.70312 4.47932 2.69595 -0.04084 0.00410 -0.05199 -1195.35232 12.33612 26.19269 -0.00220 0.00000 0.00000 0.00000 + C 3.49073 1.83136 1.75295 0.02982 -0.00127 -0.00607 1054.71808 -248.81965 1167.02271 -0.00570 0.00000 0.00000 0.00000 + C 4.40558 2.69268 2.70653 -0.00306 0.00967 -0.04974 405.72087 277.66662 305.47833 -0.00763 0.00000 0.00000 0.00000 + C 3.52640 0.00704 0.00395 -0.00487 -0.00044 0.00853 -906.15461 1139.22259 -1149.71124 0.01150 0.00000 0.00000 0.00000 + C 4.42162 0.90032 0.84736 -0.02476 -0.00812 0.02685 31.31175 -700.43166 393.91383 -0.00602 0.00000 0.00000 0.00000 +16 +time= 176.000 (fs) Energy= -92.31581 (Hartree) Temperature= 520.358 (Given Temp.= 923.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06058 3.53064 3.54600 -0.00941 -0.00576 0.05594 66.13322 -562.87791 196.53032 -0.01329 0.00000 0.00000 0.00000 + C 0.98844 4.45357 4.53126 -0.06234 0.00144 -0.06636 847.06230 -88.45226 -981.70533 0.00017 0.00000 0.00000 0.00000 + C 0.07196 1.81782 1.78531 -0.02951 -0.04468 0.01009 507.35959 -195.45611 732.67534 0.00378 0.00000 0.00000 0.00000 + C 0.96161 2.58726 2.69972 -0.04151 0.06502 -0.03132 -630.10141 -176.65572 -234.06728 0.00649 0.00000 0.00000 0.00000 + C 1.81061 0.00965 1.81501 0.00895 -0.01948 0.01711 -467.02667 -540.23798 164.70586 0.00163 0.00000 0.00000 0.00000 + C 2.74444 0.91011 2.67431 0.00846 -0.05152 -0.03087 -69.30561 573.78668 70.52659 0.01122 0.00000 0.00000 0.00000 + C 1.83304 1.68715 3.50902 -0.01719 0.03106 0.05396 324.19371 452.33673 91.08661 -0.00520 0.00000 0.00000 0.00000 + C 2.62347 2.63881 4.42743 0.04564 0.01615 0.01479 -75.91737 -683.37337 318.68997 -0.01125 0.00000 0.00000 0.00000 + C 1.73655 1.79622 -0.02709 0.02385 -0.02301 0.03474 400.70355 -195.16572 1066.61552 0.01206 0.00000 0.00000 0.00000 + C 2.55305 2.66709 0.84492 0.04535 0.04680 0.01475 -168.84916 534.43108 -1270.39624 0.00366 0.00000 0.00000 0.00000 + C 1.67643 3.58619 1.78315 0.07300 -0.02418 0.00266 28.42860 405.62315 -574.92584 -0.00012 0.00000 0.00000 0.00000 + C 2.68999 4.47961 2.69410 -0.03220 0.00761 -0.05254 -1312.95824 28.32823 -185.40021 -0.00169 0.00000 0.00000 0.00000 + C 3.50207 1.82892 1.76391 0.02072 0.00358 -0.01764 1133.19803 -244.11089 1095.73835 -0.00447 0.00000 0.00000 0.00000 + C 4.40935 2.69573 2.70744 -0.00673 0.00773 -0.04534 376.99466 305.59768 91.83400 -0.00811 0.00000 0.00000 0.00000 + C 3.51751 0.01796 -0.00674 -0.00168 -0.01291 0.01928 -889.61027 1091.62718 -1068.94101 0.01004 0.00000 0.00000 0.00000 + C 4.42092 0.89327 0.85223 -0.02525 0.00297 0.01988 -70.30493 -705.40076 487.03336 -0.00492 0.00000 0.00000 0.00000 +16 +time= 177.000 (fs) Energy= -92.31974 (Hartree) Temperature= 530.666 (Given Temp.= 922.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06083 3.52499 3.55016 -0.01134 0.00329 0.04353 25.40548 -564.93644 416.09622 -0.01299 0.00000 0.00000 0.00000 + C 0.99406 4.45278 4.51913 -0.06492 -0.00434 -0.04653 561.81026 -79.43818 -1213.08565 -0.00043 0.00000 0.00000 0.00000 + C 0.07565 1.81412 1.79277 -0.03599 -0.04539 -0.00277 368.24143 -369.40597 745.80772 0.00352 0.00000 0.00000 0.00000 + C 0.95387 2.58819 2.69620 -0.02909 0.06359 -0.02401 -774.37765 93.59154 -351.91318 0.00662 0.00000 0.00000 0.00000 + C 1.80649 0.00366 1.81729 0.01458 -0.01347 0.01073 -412.92791 -598.80793 228.02036 0.00157 0.00000 0.00000 0.00000 + C 2.74411 0.91354 2.67374 0.00968 -0.05513 -0.02460 -32.39575 342.71441 -57.16338 0.01124 0.00000 0.00000 0.00000 + C 1.83546 1.69276 3.51209 -0.02264 0.02505 0.05178 242.05701 560.78618 306.66300 -0.00443 0.00000 0.00000 0.00000 + C 2.62459 2.63289 4.43110 0.04642 0.02243 0.01345 112.05357 -591.95518 366.72338 -0.01002 0.00000 0.00000 0.00000 + C 1.74137 1.79341 -0.01542 0.01620 -0.01604 0.01615 482.08993 -281.23843 1166.95728 0.01245 0.00000 0.00000 0.00000 + C 2.55326 2.67413 0.83330 0.05494 0.03907 0.03300 21.46690 703.60503 -1161.79952 0.00133 0.00000 0.00000 0.00000 + C 1.67966 3.58911 1.77773 0.06444 -0.02880 0.00277 323.36407 291.86499 -541.93625 -0.00087 0.00000 0.00000 0.00000 + C 2.67606 4.48019 2.69019 -0.02228 0.00954 -0.04960 -1393.37931 57.90836 -391.15982 -0.00160 0.00000 0.00000 0.00000 + C 3.51381 1.82671 1.77374 0.01210 0.00665 -0.02757 1173.86497 -220.47352 982.54061 -0.00294 0.00000 0.00000 0.00000 + C 4.41271 2.69898 2.70649 -0.00937 0.00470 -0.03814 335.23724 325.04085 -95.34196 -0.00830 0.00000 0.00000 0.00000 + C 3.50888 0.02793 -0.01624 0.00135 -0.02373 0.02755 -862.44666 997.33099 -949.65503 0.00826 0.00000 0.00000 0.00000 + C 4.41921 0.88660 0.85773 -0.02398 0.01355 0.01336 -170.06360 -666.58668 549.24624 -0.00342 0.00000 0.00000 0.00000 +16 +time= 178.000 (fs) Energy= -92.32328 (Hartree) Temperature= 540.943 (Given Temp.= 921.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06061 3.51968 3.55594 -0.01270 0.01289 0.02871 -21.56191 -531.24617 577.88637 -0.01224 0.00000 0.00000 0.00000 + C 0.99684 4.45184 4.50556 -0.06498 -0.01137 -0.02456 277.79241 -94.41313 -1357.58351 -0.00105 0.00000 0.00000 0.00000 + C 0.07773 1.80872 1.79985 -0.04179 -0.04357 -0.01580 208.71366 -540.43766 707.65257 0.00322 0.00000 0.00000 0.00000 + C 0.94523 2.59167 2.69184 -0.01572 0.05894 -0.01491 -864.28568 348.07319 -436.32122 0.00677 0.00000 0.00000 0.00000 + C 1.80310 -0.00266 1.81993 0.01913 -0.00686 0.00258 -338.74995 -631.93965 263.52088 0.00124 0.00000 0.00000 0.00000 + C 2.74419 0.91460 2.67219 0.00910 -0.05544 -0.01623 8.04009 106.21951 -154.72531 0.01069 0.00000 0.00000 0.00000 + C 1.83687 1.69918 3.51715 -0.02676 0.01873 0.04622 141.33520 641.80001 505.90364 -0.00364 0.00000 0.00000 0.00000 + C 2.62755 2.62809 4.43518 0.04558 0.02700 0.01258 296.37666 -479.61331 408.18572 -0.00823 0.00000 0.00000 0.00000 + C 1.74667 1.79004 -0.00351 0.00816 -0.00741 -0.00346 530.25925 -336.33821 1190.25832 0.01246 0.00000 0.00000 0.00000 + C 2.55570 2.68249 0.82345 0.06211 0.02975 0.04936 243.68226 836.32465 -985.29815 -0.00080 0.00000 0.00000 0.00000 + C 1.68539 3.59075 1.77262 0.05342 -0.03092 0.00205 573.13815 164.08113 -510.75295 -0.00182 0.00000 0.00000 0.00000 + C 2.66172 4.48113 2.68441 -0.01149 0.00979 -0.04363 -1433.10199 94.26679 -578.03508 -0.00178 0.00000 0.00000 0.00000 + C 3.52561 1.82486 1.78209 0.00404 0.00807 -0.03546 1180.23005 -185.68881 835.06551 -0.00120 0.00000 0.00000 0.00000 + C 4.41555 2.70230 2.70403 -0.01107 0.00105 -0.02900 284.96821 332.03078 -246.47648 -0.00811 0.00000 0.00000 0.00000 + C 3.50063 0.03658 -0.02427 0.00407 -0.03232 0.03320 -825.59446 864.46189 -803.00253 0.00616 0.00000 0.00000 0.00000 + C 4.41660 0.88073 0.86356 -0.02101 0.02282 0.00743 -261.24194 -587.58103 583.72221 -0.00167 0.00000 0.00000 0.00000 +16 +time= 179.000 (fs) Energy= -92.32603 (Hartree) Temperature= 544.381 (Given Temp.= 920.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05989 3.51508 3.56269 -0.01331 0.02255 0.01246 -72.42445 -460.75637 674.76943 -0.01097 0.00000 0.00000 0.00000 + C 0.99688 4.45046 4.49146 -0.06292 -0.01863 -0.00223 4.14494 -137.62768 -1410.11780 -0.00168 0.00000 0.00000 0.00000 + C 0.07805 1.80173 1.80604 -0.04607 -0.03932 -0.02775 31.67593 -699.02916 619.17392 0.00283 0.00000 0.00000 0.00000 + C 0.93624 2.59743 2.68702 -0.00260 0.05143 -0.00518 -898.26555 575.19287 -481.56078 0.00688 0.00000 0.00000 0.00000 + C 1.80060 -0.00904 1.82258 0.02268 -0.00033 -0.00622 -249.33747 -638.23055 265.08945 0.00078 0.00000 0.00000 0.00000 + C 2.74464 0.91337 2.67004 0.00689 -0.05262 -0.00677 44.70961 -122.98759 -215.07565 0.00954 0.00000 0.00000 0.00000 + C 1.83715 1.70613 3.52391 -0.02935 0.01249 0.03823 27.69620 695.38400 676.42024 -0.00288 0.00000 0.00000 0.00000 + C 2.63226 2.62456 4.43964 0.04308 0.02966 0.01192 471.27446 -353.58011 445.40634 -0.00601 0.00000 0.00000 0.00000 + C 1.75212 1.78649 0.00784 0.00060 0.00227 -0.02225 545.03799 -355.08725 1135.21929 0.01204 0.00000 0.00000 0.00000 + C 2.56057 2.69177 0.81595 0.06629 0.01868 0.06294 487.57317 927.92447 -750.38514 -0.00265 0.00000 0.00000 0.00000 + C 1.69310 3.59107 1.76778 0.04060 -0.03064 0.00085 770.31164 32.46521 -484.49579 -0.00282 0.00000 0.00000 0.00000 + C 2.64742 4.48243 2.67706 -0.00036 0.00845 -0.03517 -1430.17567 130.49425 -735.07427 -0.00202 0.00000 0.00000 0.00000 + C 3.53716 1.82339 1.78871 -0.00343 0.00808 -0.04108 1155.72673 -146.75854 662.31805 0.00061 0.00000 0.00000 0.00000 + C 4.41786 2.70555 2.70047 -0.01190 -0.00284 -0.01878 230.11347 324.52348 -355.54341 -0.00745 0.00000 0.00000 0.00000 + C 3.49282 0.04361 -0.03067 0.00634 -0.03841 0.03630 -780.49426 702.89893 -640.07726 0.00372 0.00000 0.00000 0.00000 + C 4.41323 0.87598 0.86950 -0.01646 0.03029 0.00206 -337.56676 -474.82596 593.93338 0.00009 0.00000 0.00000 0.00000 +16 +time= 180.000 (fs) Energy= -92.32796 (Hartree) Temperature= 538.651 (Given Temp.= 919.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05865 3.51153 3.56972 -0.01303 0.03157 -0.00414 -124.18572 -354.19628 703.43095 -0.00923 0.00000 0.00000 0.00000 + C 0.99436 4.44837 4.47773 -0.05902 -0.02517 0.01859 -251.88109 -209.16138 -1372.66037 -0.00229 0.00000 0.00000 0.00000 + C 0.07648 1.79336 1.81090 -0.04817 -0.03279 -0.03760 -156.73530 -836.24396 486.14572 0.00239 0.00000 0.00000 0.00000 + C 0.92745 2.60508 2.68216 0.00910 0.04136 0.00405 -879.32442 765.13319 -486.63700 0.00684 0.00000 0.00000 0.00000 + C 1.79911 -0.01523 1.82489 0.02523 0.00570 -0.01470 -148.94307 -618.86297 231.24643 0.00034 0.00000 0.00000 0.00000 + C 2.74535 0.91004 2.66769 0.00344 -0.04702 0.00281 71.23175 -333.18917 -235.36813 0.00781 0.00000 0.00000 0.00000 + C 1.83622 1.71336 3.53201 -0.03031 0.00670 0.02883 -92.60397 723.02201 809.81755 -0.00217 0.00000 0.00000 0.00000 + C 2.63857 2.62234 4.44443 0.03906 0.03041 0.01102 630.96993 -221.61198 479.42088 -0.00357 0.00000 0.00000 0.00000 + C 1.75742 1.78315 0.01791 -0.00594 0.01230 -0.03849 529.54384 -334.47546 1007.60641 0.01123 0.00000 0.00000 0.00000 + C 2.56798 2.70150 0.81125 0.06730 0.00611 0.07301 741.09319 973.12149 -469.60101 -0.00416 0.00000 0.00000 0.00000 + C 1.70220 3.59014 1.76313 0.02668 -0.02807 -0.00053 910.07691 -93.46828 -464.95255 -0.00363 0.00000 0.00000 0.00000 + C 2.63358 4.48404 2.66852 0.01054 0.00581 -0.02499 -1384.63987 160.29171 -853.76797 -0.00231 0.00000 0.00000 0.00000 + C 3.54820 1.82229 1.79345 -0.01024 0.00711 -0.04419 1103.77888 -109.37400 473.65457 0.00240 0.00000 0.00000 0.00000 + C 4.41960 2.70857 2.69627 -0.01191 -0.00653 -0.00825 174.12867 302.01287 -420.04462 -0.00634 0.00000 0.00000 0.00000 + C 3.48553 0.04884 -0.03538 0.00827 -0.04188 0.03717 -729.07091 523.32381 -471.24786 0.00103 0.00000 0.00000 0.00000 + C 4.40929 0.87262 0.87533 -0.01066 0.03554 -0.00294 -393.43883 -336.32158 582.95700 0.00166 0.00000 0.00000 0.00000 +16 +time= 181.000 (fs) Energy= -92.32934 (Hartree) Temperature= 526.123 (Given Temp.= 918.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05691 3.50938 3.57637 -0.01189 0.03935 -0.01991 -173.44096 -214.98562 664.80503 -0.00710 0.00000 0.00000 0.00000 + C 0.98952 4.44531 4.46519 -0.05341 -0.02992 0.03618 -484.36045 -305.38454 -1254.24276 -0.00293 0.00000 0.00000 0.00000 + C 0.07300 1.78392 1.81408 -0.04771 -0.02436 -0.04446 -348.02160 -944.02011 318.06883 0.00208 0.00000 0.00000 0.00000 + C 0.91930 2.61417 2.67761 0.01868 0.02938 0.01189 -815.03735 909.39832 -454.92153 0.00644 0.00000 0.00000 0.00000 + C 1.79870 -0.02099 1.82653 0.02672 0.01071 -0.02197 -41.72239 -576.70855 164.31771 0.00003 0.00000 0.00000 0.00000 + C 2.74618 0.90489 2.66552 -0.00097 -0.03918 0.01160 82.94661 -514.50664 -216.50817 0.00570 0.00000 0.00000 0.00000 + C 1.83409 1.72064 3.54103 -0.02969 0.00177 0.01900 -213.18858 727.52379 902.05950 -0.00156 0.00000 0.00000 0.00000 + C 2.64627 2.62143 4.44953 0.03338 0.02931 0.00958 770.24279 -91.25438 509.47083 -0.00109 0.00000 0.00000 0.00000 + C 1.76231 1.78040 0.02611 -0.01134 0.02175 -0.05090 488.80295 -274.31908 819.71450 0.01006 0.00000 0.00000 0.00000 + C 2.57790 2.71117 0.80967 0.06518 -0.00758 0.07913 991.91111 967.45322 -157.73852 -0.00518 0.00000 0.00000 0.00000 + C 1.71210 3.58809 1.75860 0.01245 -0.02362 -0.00164 990.29758 -205.11407 -452.56032 -0.00405 0.00000 0.00000 0.00000 + C 2.62059 4.48582 2.65923 0.02047 0.00221 -0.01404 -1298.79051 178.68890 -928.85965 -0.00280 0.00000 0.00000 0.00000 + C 3.55848 1.82152 1.79624 -0.01633 0.00546 -0.04466 1027.70571 -77.32368 279.14955 0.00402 0.00000 0.00000 0.00000 + C 4.42080 2.71123 2.69187 -0.01104 -0.00981 0.00163 120.15950 265.77246 -440.49445 -0.00487 0.00000 0.00000 0.00000 + C 3.47880 0.05220 -0.03843 0.01004 -0.04279 0.03621 -672.81369 336.28783 -305.21789 -0.00165 0.00000 0.00000 0.00000 + C 4.40505 0.87080 0.88086 -0.00403 0.03836 -0.00779 -424.69074 -181.50785 552.95735 0.00291 0.00000 0.00000 0.00000 +16 +time= 182.000 (fs) Energy= -92.33066 (Hartree) Temperature= 512.299 (Given Temp.= 917.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05474 3.50890 3.58201 -0.01003 0.04521 -0.03375 -216.93001 -48.63159 564.29375 -0.00475 0.00000 0.00000 0.00000 + C 0.98264 4.44113 4.45449 -0.04622 -0.03202 0.04930 -687.92040 -418.63048 -1070.10452 -0.00363 0.00000 0.00000 0.00000 + C 0.06768 1.77376 1.81536 -0.04454 -0.01457 -0.04790 -532.34946 -1015.93580 127.64768 0.00198 0.00000 0.00000 0.00000 + C 0.91215 2.62419 2.67368 0.02566 0.01614 0.01773 -715.22550 1002.24514 -393.11961 0.00553 0.00000 0.00000 0.00000 + C 1.79938 -0.02616 1.82724 0.02701 0.01448 -0.02719 68.23625 -516.45524 70.05679 -0.00015 0.00000 0.00000 0.00000 + C 2.74695 0.89830 2.66389 -0.00594 -0.02960 0.01874 76.44676 -659.34774 -162.89107 0.00340 0.00000 0.00000 0.00000 + C 1.83081 1.72777 3.55056 -0.02761 -0.00210 0.00964 -328.02819 713.18626 953.13333 -0.00101 0.00000 0.00000 0.00000 + C 2.65511 2.62174 4.45486 0.02618 0.02656 0.00738 883.58153 30.56829 533.64410 0.00129 0.00000 0.00000 0.00000 + C 1.76659 1.77862 0.03199 -0.01571 0.02972 -0.05861 428.16116 -177.93683 588.41033 0.00858 0.00000 0.00000 0.00000 + C 2.59019 2.72025 0.81137 0.06027 -0.02163 0.08102 1228.29763 908.02551 169.27946 -0.00562 0.00000 0.00000 0.00000 + C 1.72222 3.58513 1.75414 -0.00123 -0.01768 -0.00201 1011.92922 -295.62248 -445.97809 -0.00404 0.00000 0.00000 0.00000 + C 2.60881 4.48765 2.64964 0.02881 -0.00196 -0.00319 -1177.54787 182.20922 -958.87078 -0.00347 0.00000 0.00000 0.00000 + C 3.56779 1.82099 1.79713 -0.02172 0.00353 -0.04243 930.99280 -53.09083 89.08924 0.00529 0.00000 0.00000 0.00000 + C 4.42151 2.71341 2.68766 -0.00928 -0.01240 0.01019 71.51700 217.74992 -420.93900 -0.00311 0.00000 0.00000 0.00000 + C 3.47268 0.05372 -0.03992 0.01196 -0.04143 0.03388 -612.35176 151.84129 -148.74292 -0.00413 0.00000 0.00000 0.00000 + C 4.40076 0.87060 0.88591 0.00298 0.03881 -0.01268 -428.80916 -20.17464 505.09131 0.00384 0.00000 0.00000 0.00000 +16 +time= 183.000 (fs) Energy= -92.33230 (Hartree) Temperature= 503.089 (Given Temp.= 916.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05222 3.51026 3.58612 -0.00771 0.04856 -0.04460 -252.06359 136.77483 411.18707 -0.00235 0.00000 0.00000 0.00000 + C 0.97406 4.43575 4.44609 -0.03755 -0.03096 0.05731 -857.73425 -538.04013 -839.80317 -0.00429 0.00000 0.00000 0.00000 + C 0.06068 1.76329 1.81464 -0.03879 -0.00406 -0.04780 -699.56807 -1047.80684 -71.22452 0.00201 0.00000 0.00000 0.00000 + C 0.90624 2.63460 2.67057 0.03000 0.00246 0.02124 -591.14926 1040.37630 -310.09312 0.00421 0.00000 0.00000 0.00000 + C 1.80114 -0.03059 1.82681 0.02590 0.01686 -0.02997 176.37847 -443.52857 -42.76600 -0.00024 0.00000 0.00000 0.00000 + C 2.74745 0.89068 2.66307 -0.01122 -0.01883 0.02375 49.96887 -762.29651 -82.03608 0.00114 0.00000 0.00000 0.00000 + C 1.82649 1.73462 3.56022 -0.02429 -0.00478 0.00125 -431.77785 684.84333 966.33135 -0.00055 0.00000 0.00000 0.00000 + C 2.66477 2.62311 4.46035 0.01752 0.02237 0.00431 966.02331 137.77498 549.11492 0.00348 0.00000 0.00000 0.00000 + C 1.77011 1.77810 0.03533 -0.01910 0.03544 -0.06137 352.24284 -52.15305 333.28808 0.00692 0.00000 0.00000 0.00000 + C 2.60459 2.72820 0.81632 0.05296 -0.03513 0.07848 1440.30143 794.72232 495.01480 -0.00562 0.00000 0.00000 0.00000 + C 1.73201 3.58153 1.74972 -0.01355 -0.01086 -0.00144 979.06639 -359.91811 -442.01523 -0.00363 0.00000 0.00000 0.00000 + C 2.59853 4.48934 2.64018 0.03503 -0.00637 0.00683 -1027.98483 168.97632 -945.66147 -0.00414 0.00000 0.00000 0.00000 + C 3.57596 1.82061 1.79627 -0.02630 0.00159 -0.03763 816.78860 -37.53178 -86.42438 0.00604 0.00000 0.00000 0.00000 + C 4.42183 2.71501 2.68398 -0.00663 -0.01424 0.01682 31.56085 160.95047 -367.91163 -0.00119 0.00000 0.00000 0.00000 + C 3.46721 0.05351 -0.03999 0.01417 -0.03811 0.03062 -546.97336 -21.52487 -6.53873 -0.00629 0.00000 0.00000 0.00000 + C 4.39671 0.87198 0.89031 0.00982 0.03699 -0.01764 -405.07953 138.38132 439.53810 0.00452 0.00000 0.00000 0.00000 +16 +time= 184.000 (fs) Energy= -92.33446 (Hartree) Temperature= 502.199 (Given Temp.= 915.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04945 3.51358 3.58831 -0.00522 0.04878 -0.05154 -277.19007 331.26371 218.61646 0.00001 0.00000 0.00000 0.00000 + C 0.96417 4.42924 4.44024 -0.02762 -0.02662 0.06004 -989.28639 -650.98859 -584.54555 -0.00484 0.00000 0.00000 0.00000 + C 0.05228 1.75291 1.81200 -0.03094 0.00629 -0.04444 -840.18915 -1037.95240 -264.59821 0.00194 0.00000 0.00000 0.00000 + C 0.90170 2.64483 2.66842 0.03192 -0.01074 0.02242 -453.71807 1023.71684 -215.54256 0.00260 0.00000 0.00000 0.00000 + C 1.80392 -0.03423 1.82517 0.02332 0.01787 -0.03005 277.53640 -363.65857 -164.06459 -0.00026 0.00000 0.00000 0.00000 + C 2.74747 0.88248 2.66324 -0.01646 -0.00734 0.02624 2.83913 -820.00265 16.96472 -0.00095 0.00000 0.00000 0.00000 + C 1.82129 1.74109 3.56969 -0.01995 -0.00634 -0.00588 -519.99986 647.68679 946.82107 -0.00019 0.00000 0.00000 0.00000 + C 2.67490 2.62537 4.46588 0.00775 0.01711 0.00036 1012.92395 225.35246 552.71342 0.00541 0.00000 0.00000 0.00000 + C 1.77276 1.77904 0.03607 -0.02165 0.03832 -0.05937 265.24169 93.59221 74.26746 0.00521 0.00000 0.00000 0.00000 + C 2.62079 2.73451 0.82434 0.04383 -0.04698 0.07164 1619.78469 630.86484 802.74282 -0.00536 0.00000 0.00000 0.00000 + C 1.74100 3.57758 1.74536 -0.02374 -0.00374 0.00036 898.78839 -395.32610 -436.69129 -0.00291 0.00000 0.00000 0.00000 + C 2.58994 4.49072 2.63125 0.03890 -0.01070 0.01557 -858.90299 138.43509 -893.76924 -0.00457 0.00000 0.00000 0.00000 + C 3.58284 1.82031 1.79389 -0.02983 -0.00018 -0.03042 688.58580 -30.30305 -237.89067 0.00620 0.00000 0.00000 0.00000 + C 4.42187 2.71600 2.68108 -0.00318 -0.01526 0.02125 3.62750 98.48095 -289.92624 0.00080 0.00000 0.00000 0.00000 + C 3.46246 0.05174 -0.03880 0.01684 -0.03311 0.02669 -475.29778 -176.77619 118.58653 -0.00813 0.00000 0.00000 0.00000 + C 4.39316 0.87484 0.89387 0.01601 0.03325 -0.02256 -354.74324 285.61465 356.31587 0.00504 0.00000 0.00000 0.00000 +16 +time= 185.000 (fs) Energy= -92.33701 (Hartree) Temperature= 509.561 (Given Temp.= 914.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04653 3.51880 3.58834 -0.00271 0.04553 -0.05404 -291.99239 522.63300 2.82051 0.00243 0.00000 0.00000 0.00000 + C 0.95338 4.42179 4.43699 -0.01679 -0.01922 0.05794 -1078.90323 -744.60889 -325.55892 -0.00526 0.00000 0.00000 0.00000 + C 0.04281 1.74303 1.80760 -0.02156 0.01579 -0.03827 -946.87437 -988.03171 -440.03982 0.00173 0.00000 0.00000 0.00000 + C 0.89857 2.65439 2.66723 0.03176 -0.02246 0.02150 -312.62461 955.61619 -118.95019 0.00087 0.00000 0.00000 0.00000 + C 1.80758 -0.03705 1.82234 0.01941 0.01774 -0.02746 366.30395 -282.25721 -283.07152 -0.00022 0.00000 0.00000 0.00000 + C 2.74683 0.87417 2.66448 -0.02147 0.00436 0.02623 -64.47544 -830.87755 123.69895 -0.00282 0.00000 0.00000 0.00000 + C 1.81540 1.74716 3.57870 -0.01492 -0.00694 -0.01171 -589.27848 606.38963 900.45762 0.00004 0.00000 0.00000 0.00000 + C 2.68511 2.62826 4.47129 -0.00281 0.01127 -0.00423 1020.79778 289.81516 541.12022 0.00704 0.00000 0.00000 0.00000 + C 1.77447 1.78152 0.03437 -0.02324 0.03820 -0.05331 170.53991 247.80707 -170.14143 0.00352 0.00000 0.00000 0.00000 + C 2.63840 2.73875 0.83511 0.03329 -0.05606 0.06063 1760.79358 423.93968 1076.50637 -0.00516 0.00000 0.00000 0.00000 + C 1.74880 3.57357 1.74110 -0.03134 0.00304 0.00325 780.66140 -401.48547 -425.03290 -0.00189 0.00000 0.00000 0.00000 + C 2.58315 4.49163 2.62315 0.04035 -0.01464 0.02266 -679.76991 91.29880 -809.22985 -0.00469 0.00000 0.00000 0.00000 + C 3.58835 1.82001 1.79032 -0.03215 -0.00184 -0.02122 550.53885 -30.46368 -356.68300 0.00596 0.00000 0.00000 0.00000 + C 4.42177 2.71634 2.67911 0.00079 -0.01551 0.02322 -9.43994 33.67978 -196.37611 0.00274 0.00000 0.00000 0.00000 + C 3.45850 0.04866 -0.03655 0.01999 -0.02692 0.02236 -395.30463 -308.08015 224.80063 -0.00970 0.00000 0.00000 0.00000 + C 4.39035 0.87899 0.89643 0.02110 0.02799 -0.02717 -280.97247 414.62535 255.67944 0.00541 0.00000 0.00000 0.00000 +16 +time= 186.000 (fs) Energy= -92.33950 (Hartree) Temperature= 521.072 (Given Temp.= 913.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04356 3.52578 3.58615 -0.00025 0.03864 -0.05187 -296.68163 697.45376 -218.36575 0.00483 0.00000 0.00000 0.00000 + C 0.94214 4.41372 4.43617 -0.00563 -0.00930 0.05166 -1124.17983 -807.23537 -81.64338 -0.00551 0.00000 0.00000 0.00000 + C 0.03267 1.73400 1.80173 -0.01130 0.02361 -0.02992 -1014.52871 -902.20943 -587.15029 0.00140 0.00000 0.00000 0.00000 + C 0.89681 2.66282 2.66694 0.02988 -0.03198 0.01871 -175.88563 843.04298 -28.52796 -0.00081 0.00000 0.00000 0.00000 + C 1.81196 -0.03909 1.81844 0.01424 0.01668 -0.02241 437.84724 -203.67864 -389.36723 -0.00013 0.00000 0.00000 0.00000 + C 2.74532 0.86622 2.66676 -0.02604 0.01592 0.02381 -150.83175 -795.17071 228.20916 -0.00445 0.00000 0.00000 0.00000 + C 1.80902 1.75281 3.58703 -0.00943 -0.00676 -0.01645 -637.48258 564.83111 833.00338 0.00019 0.00000 0.00000 0.00000 + C 2.69498 2.63156 4.47641 -0.01353 0.00524 -0.00928 987.33620 329.57614 512.02420 0.00835 0.00000 0.00000 0.00000 + C 1.77519 1.78550 0.03052 -0.02367 0.03508 -0.04400 71.88765 398.58395 -384.58129 0.00198 0.00000 0.00000 0.00000 + C 2.65698 2.74060 0.84812 0.02162 -0.06127 0.04603 1858.98066 185.42999 1301.10842 -0.00532 0.00000 0.00000 0.00000 + C 1.75516 3.56976 1.73708 -0.03604 0.00889 0.00699 635.71363 -380.45377 -402.65708 -0.00073 0.00000 0.00000 0.00000 + C 2.57815 4.49193 2.61616 0.03948 -0.01791 0.02803 -499.99215 29.37443 -699.17571 -0.00449 0.00000 0.00000 0.00000 + C 3.59242 1.81963 1.78596 -0.03298 -0.00345 -0.01052 407.23407 -37.41718 -435.87947 0.00558 0.00000 0.00000 0.00000 + C 4.42171 2.71603 2.67814 0.00491 -0.01505 0.02293 -5.94727 -30.57815 -97.24506 0.00448 0.00000 0.00000 0.00000 + C 3.45545 0.04454 -0.03344 0.02350 -0.01991 0.01770 -304.93321 -411.61287 311.29797 -0.01107 0.00000 0.00000 0.00000 + C 4.38846 0.88419 0.89782 0.02471 0.02156 -0.03100 -188.53669 520.06378 138.95010 0.00568 0.00000 0.00000 0.00000 +16 +time= 187.000 (fs) Energy= -92.34136 (Hartree) Temperature= 529.736 (Given Temp.= 912.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04065 3.53420 3.58189 0.00221 0.02835 -0.04515 -291.72800 841.86921 -426.49334 0.00720 0.00000 0.00000 0.00000 + C 0.93089 4.40543 4.43748 0.00533 0.00223 0.04204 -1124.87067 -829.34284 131.36184 -0.00558 0.00000 0.00000 0.00000 + C 0.02226 1.72613 1.79474 -0.00093 0.02928 -0.02001 -1040.61134 -787.72428 -698.12985 0.00111 0.00000 0.00000 0.00000 + C 0.89631 2.66978 2.66743 0.02654 -0.03869 0.01447 -49.96943 695.47828 48.51682 -0.00236 0.00000 0.00000 0.00000 + C 1.81684 -0.04040 1.81371 0.00815 0.01508 -0.01549 487.62821 -131.36107 -473.53563 -0.00006 0.00000 0.00000 0.00000 + C 2.74278 0.85907 2.66997 -0.02993 0.02677 0.01927 -254.31931 -714.30106 321.06820 -0.00579 0.00000 0.00000 0.00000 + C 1.80239 1.75807 3.59452 -0.00374 -0.00610 -0.02029 -663.34148 525.99596 749.08972 0.00019 0.00000 0.00000 0.00000 + C 2.70411 2.63501 4.48105 -0.02383 -0.00039 -0.01436 912.56532 344.52342 463.81826 0.00929 0.00000 0.00000 0.00000 + C 1.77492 1.79085 0.02495 -0.02264 0.02934 -0.03249 -26.30546 534.30815 -557.20286 0.00074 0.00000 0.00000 0.00000 + C 2.67609 2.73991 0.86276 0.00882 -0.06182 0.02858 1910.90673 -69.04924 1463.73757 -0.00591 0.00000 0.00000 0.00000 + C 1.75992 3.56640 1.73342 -0.03760 0.01332 0.01128 475.77013 -336.55244 -366.20130 0.00045 0.00000 0.00000 0.00000 + C 2.57486 4.49148 2.61046 0.03661 -0.02017 0.03176 -328.36250 -44.51231 -570.71104 -0.00405 0.00000 0.00000 0.00000 + C 3.59506 1.81912 1.78126 -0.03209 -0.00528 0.00115 264.30030 -50.80564 -470.43897 0.00526 0.00000 0.00000 0.00000 + C 4.42186 2.71511 2.67813 0.00877 -0.01397 0.02060 14.41832 -91.58212 -1.56125 0.00584 0.00000 0.00000 0.00000 + C 3.45343 0.03969 -0.02967 0.02718 -0.01242 0.01276 -202.55830 -484.99596 377.49788 -0.01219 0.00000 0.00000 0.00000 + C 4.38763 0.89017 0.89791 0.02656 0.01438 -0.03357 -83.52252 598.05193 9.18395 0.00585 0.00000 0.00000 0.00000 +16 +time= 188.000 (fs) Energy= -92.34196 (Hartree) Temperature= 527.651 (Given Temp.= 911.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03787 3.54363 3.57585 0.00491 0.01530 -0.03451 -277.30325 942.95014 -603.99469 0.00955 0.00000 0.00000 0.00000 + C 0.92006 4.39737 4.44049 0.01525 0.01451 0.03013 -1082.72120 -805.30539 301.14074 -0.00549 0.00000 0.00000 0.00000 + C 0.01201 1.71959 1.78707 0.00905 0.03257 -0.00909 -1025.59578 -653.58711 -767.73725 0.00095 0.00000 0.00000 0.00000 + C 0.89691 2.67502 2.66850 0.02203 -0.04241 0.00916 59.83268 524.50611 106.81481 -0.00373 0.00000 0.00000 0.00000 + C 1.82196 -0.04108 1.80842 0.00142 0.01309 -0.00727 512.43782 -67.21689 -528.66489 -0.00011 0.00000 0.00000 0.00000 + C 2.73906 0.85315 2.67391 -0.03297 0.03658 0.01306 -372.23229 -591.77348 394.11844 -0.00680 0.00000 0.00000 0.00000 + C 1.79572 1.76298 3.60104 0.00201 -0.00508 -0.02347 -666.62516 491.59851 652.37130 0.00005 0.00000 0.00000 0.00000 + C 2.71209 2.63837 4.48502 -0.03311 -0.00532 -0.01915 798.71352 336.76858 396.52577 0.00984 0.00000 0.00000 0.00000 + C 1.77374 1.79730 0.01815 -0.01995 0.02138 -0.01968 -118.45511 644.96830 -680.49488 -0.00023 0.00000 0.00000 0.00000 + C 2.69522 2.73670 0.87830 -0.00520 -0.05758 0.00894 1912.93899 -321.11297 1554.44325 -0.00676 0.00000 0.00000 0.00000 + C 1.76305 3.56364 1.73028 -0.03618 0.01597 0.01555 313.31963 -275.91888 -313.56759 0.00141 0.00000 0.00000 0.00000 + C 2.57314 4.49022 2.60615 0.03206 -0.02124 0.03390 -172.31582 -126.32696 -430.49870 -0.00338 0.00000 0.00000 0.00000 + C 3.59635 1.81841 1.77668 -0.02937 -0.00751 0.01313 128.21314 -71.49439 -457.43133 0.00508 0.00000 0.00000 0.00000 + C 4.42236 2.71364 2.67895 0.01198 -0.01232 0.01663 50.26713 -147.14607 82.75070 0.00691 0.00000 0.00000 0.00000 + C 3.45255 0.03442 -0.02544 0.03074 -0.00495 0.00764 -87.41476 -527.17614 422.88610 -0.01310 0.00000 0.00000 0.00000 + C 4.38790 0.89663 0.89662 0.02655 0.00684 -0.03442 26.94046 646.26664 -128.66178 0.00581 0.00000 0.00000 0.00000 +16 +time= 189.000 (fs) Energy= -92.34089 (Hartree) Temperature= 508.141 (Given Temp.= 910.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03535 3.55353 3.56849 0.00799 0.00054 -0.02107 -252.51907 990.56949 -735.95295 0.01176 0.00000 0.00000 0.00000 + C 0.91004 4.39004 4.44469 0.02372 0.02654 0.01689 -1002.53126 -732.79166 419.70661 -0.00510 0.00000 0.00000 0.00000 + C 0.00229 1.71450 1.77914 0.01817 0.03356 0.00223 -971.76248 -509.43599 -792.78641 0.00097 0.00000 0.00000 0.00000 + C 0.89841 2.67844 2.66992 0.01653 -0.04308 0.00318 149.42919 342.16263 142.52107 -0.00480 0.00000 0.00000 0.00000 + C 1.82706 -0.04120 1.80292 -0.00561 0.01113 0.00144 510.21144 -12.39213 -550.09830 -0.00040 0.00000 0.00000 0.00000 + C 2.73404 0.84883 2.67832 -0.03490 0.04484 0.00576 -501.26416 -432.18298 441.18408 -0.00753 0.00000 0.00000 0.00000 + C 1.78925 1.76761 3.60649 0.00758 -0.00393 -0.02618 -647.42553 462.88041 545.48417 -0.00027 0.00000 0.00000 0.00000 + C 2.71860 2.64147 4.48813 -0.04079 -0.00927 -0.02328 650.24122 309.55221 311.46119 0.00998 0.00000 0.00000 0.00000 + C 1.77176 1.80452 0.01064 -0.01560 0.01171 -0.00638 -198.17079 722.31459 -750.40301 -0.00104 0.00000 0.00000 0.00000 + C 2.71383 2.73118 0.89396 -0.02012 -0.04898 -0.01151 1861.00664 -552.03904 1565.94370 -0.00761 0.00000 0.00000 0.00000 + C 1.76465 3.56158 1.72783 -0.03210 0.01668 0.01936 160.07341 -205.92574 -244.89121 0.00201 0.00000 0.00000 0.00000 + C 2.57276 4.48811 2.60330 0.02645 -0.02102 0.03468 -37.83566 -211.36231 -284.66742 -0.00252 0.00000 0.00000 0.00000 + C 3.59640 1.81740 1.77272 -0.02479 -0.01037 0.02478 5.91132 -101.09982 -396.37391 0.00514 0.00000 0.00000 0.00000 + C 4.42335 2.71169 2.68045 0.01412 -0.01015 0.01145 98.77824 -195.26996 149.49669 0.00759 0.00000 0.00000 0.00000 + C 3.45296 0.02903 -0.02096 0.03389 0.00219 0.00234 40.25806 -538.93994 447.26140 -0.01377 0.00000 0.00000 0.00000 + C 4.38925 0.90327 0.89394 0.02468 -0.00068 -0.03314 135.59944 663.96024 -267.88571 0.00559 0.00000 0.00000 0.00000 +16 +time= 190.000 (fs) Energy= -92.33813 (Hartree) Temperature= 468.606 (Given Temp.= 909.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03319 3.56332 3.56037 0.01128 -0.01460 -0.00620 -215.94617 978.80226 -812.16654 0.01342 0.00000 0.00000 0.00000 + C 0.90113 4.38391 4.44952 0.03036 0.03747 0.00332 -890.73015 -613.38872 482.95497 -0.00438 0.00000 0.00000 0.00000 + C -0.00654 1.71085 1.77141 0.02597 0.03254 0.01332 -883.19194 -364.36164 -772.51412 0.00113 0.00000 0.00000 0.00000 + C 0.90056 2.68005 2.67146 0.01025 -0.04104 -0.00313 215.38422 160.54189 153.39758 -0.00544 0.00000 0.00000 0.00000 + C 1.83186 -0.04086 1.79755 -0.01268 0.00936 0.00987 480.15406 33.53460 -536.50111 -0.00097 0.00000 0.00000 0.00000 + C 2.72767 0.84641 2.68291 -0.03537 0.05108 -0.00192 -637.21369 -241.88340 458.41350 -0.00802 0.00000 0.00000 0.00000 + C 1.78318 1.77201 3.61080 0.01279 -0.00277 -0.02857 -606.93025 440.24509 430.11806 -0.00083 0.00000 0.00000 0.00000 + C 2.72333 2.64414 4.49024 -0.04639 -0.01202 -0.02649 473.78489 267.18408 211.32602 0.00980 0.00000 0.00000 0.00000 + C 1.76917 1.81212 0.00298 -0.00983 0.00093 0.00666 -259.19020 760.22051 -766.07524 -0.00161 0.00000 0.00000 0.00000 + C 2.73135 2.72373 0.90892 -0.03531 -0.03679 -0.03149 1752.20667 -745.18631 1496.33950 -0.00820 0.00000 0.00000 0.00000 + C 1.76491 3.56023 1.72621 -0.02586 0.01559 0.02232 26.21030 -134.47320 -162.09586 0.00227 0.00000 0.00000 0.00000 + C 2.57348 4.48516 2.60192 0.02034 -0.01951 0.03434 71.50214 -294.59166 -138.38209 -0.00152 0.00000 0.00000 0.00000 + C 3.59545 1.81598 1.76983 -0.01863 -0.01389 0.03535 -95.74652 -142.14877 -289.16104 0.00547 0.00000 0.00000 0.00000 + C 4.42490 2.70935 2.68239 0.01499 -0.00750 0.00557 155.52364 -234.09351 194.25467 0.00792 0.00000 0.00000 0.00000 + C 3.45475 0.02381 -0.01646 0.03627 0.00861 -0.00293 178.99409 -522.21710 450.36988 -0.01419 0.00000 0.00000 0.00000 + C 4.39161 0.90979 0.88994 0.02120 -0.00795 -0.02957 235.18891 651.81588 -400.27819 0.00514 0.00000 0.00000 0.00000 +16 +time= 191.000 (fs) Energy= -92.33412 (Hartree) Temperature= 412.217 (Given Temp.= 908.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03152 3.57239 3.55209 0.01441 -0.02869 0.00851 -166.81942 907.09764 -827.93644 0.01449 0.00000 0.00000 0.00000 + C 0.89358 4.37939 4.45443 0.03506 0.04658 -0.00957 -755.05080 -451.87527 490.65482 -0.00339 0.00000 0.00000 0.00000 + C -0.01420 1.70859 1.76433 0.03215 0.02997 0.02348 -765.62594 -226.09168 -708.57128 0.00135 0.00000 0.00000 0.00000 + C 0.90311 2.67995 2.67284 0.00355 -0.03672 -0.00932 255.05748 -9.93411 138.55499 -0.00566 0.00000 0.00000 0.00000 + C 1.83609 -0.04015 1.79266 -0.01955 0.00795 0.01735 422.40523 71.73341 -489.55706 -0.00180 0.00000 0.00000 0.00000 + C 2.71992 0.84613 2.68736 -0.03405 0.05479 -0.00910 -774.71642 -28.91829 444.85790 -0.00837 0.00000 0.00000 0.00000 + C 1.77771 1.77625 3.61387 0.01739 -0.00167 -0.03065 -546.86812 423.67776 307.39050 -0.00158 0.00000 0.00000 0.00000 + C 2.72611 2.64629 4.49124 -0.04957 -0.01349 -0.02850 277.58009 214.67964 99.78876 0.00941 0.00000 0.00000 0.00000 + C 1.76620 1.81967 -0.00431 -0.00287 -0.01027 0.01889 -296.29740 754.99045 -729.54760 -0.00190 0.00000 0.00000 0.00000 + C 2.74722 2.71486 0.92241 -0.05021 -0.02232 -0.04970 1586.08623 -887.24297 1348.74270 -0.00850 0.00000 0.00000 0.00000 + C 1.76411 3.55955 1.72553 -0.01811 0.01298 0.02415 -80.21922 -68.67457 -68.53237 0.00231 0.00000 0.00000 0.00000 + C 2.57502 4.48145 2.60196 0.01426 -0.01684 0.03311 154.39206 -371.07494 4.30621 -0.00044 0.00000 0.00000 0.00000 + C 3.59374 1.81400 1.76842 -0.01144 -0.01781 0.04405 -170.97169 -197.38313 -140.49557 0.00603 0.00000 0.00000 0.00000 + C 4.42706 2.70673 2.68454 0.01454 -0.00451 -0.00056 215.40123 -261.97979 214.67986 0.00797 0.00000 0.00000 0.00000 + C 3.45801 0.01900 -0.01213 0.03760 0.01404 -0.00810 326.03749 -480.38090 432.75941 -0.01436 0.00000 0.00000 0.00000 + C 4.39480 0.91590 0.88477 0.01652 -0.01474 -0.02370 319.60919 611.37675 -517.09484 0.00446 0.00000 0.00000 0.00000 +16 +time= 192.000 (fs) Energy= -92.32976 (Hartree) Temperature= 348.006 (Given Temp.= 907.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03046 3.58019 3.54424 0.01678 -0.04045 0.02167 -105.82187 780.42008 -784.95279 0.01512 0.00000 0.00000 0.00000 + C 0.88754 4.37684 4.45889 0.03785 0.05326 -0.02093 -603.38331 -255.64707 446.42992 -0.00224 0.00000 0.00000 0.00000 + C -0.02046 1.70759 1.75828 0.03648 0.02638 0.03220 -625.81337 -100.37531 -605.15297 0.00158 0.00000 0.00000 0.00000 + C 0.90578 2.67834 2.67383 -0.00334 -0.03072 -0.01500 267.25255 -160.71706 98.76652 -0.00548 0.00000 0.00000 0.00000 + C 1.83947 -0.03911 1.78852 -0.02591 0.00709 0.02317 337.93249 103.94792 -413.51041 -0.00279 0.00000 0.00000 0.00000 + C 2.71085 0.84809 2.69139 -0.03063 0.05549 -0.01505 -907.20649 197.00014 403.01146 -0.00872 0.00000 0.00000 0.00000 + C 1.77301 1.78038 3.61565 0.02107 -0.00067 -0.03242 -469.89474 412.88406 178.20420 -0.00241 0.00000 0.00000 0.00000 + C 2.72682 2.64786 4.49106 -0.05014 -0.01376 -0.02920 71.00392 157.27061 -18.51516 0.00878 0.00000 0.00000 0.00000 + C 1.76315 1.82673 -0.01076 0.00470 -0.02116 0.02976 -305.12286 705.60864 -644.80354 -0.00196 0.00000 0.00000 0.00000 + C 2.76086 2.70515 0.93372 -0.06383 -0.00695 -0.06479 1364.16193 -970.26185 1131.05014 -0.00851 0.00000 0.00000 0.00000 + C 1.76257 3.55940 1.72584 -0.00960 0.00924 0.02456 -153.85979 -14.41883 31.39072 0.00221 0.00000 0.00000 0.00000 + C 2.57714 4.47708 2.60337 0.00887 -0.01327 0.03117 211.63462 -436.56970 140.40947 0.00061 0.00000 0.00000 0.00000 + C 3.59157 1.81132 1.76884 -0.00405 -0.02149 0.05004 -216.28586 -268.55076 42.00603 0.00667 0.00000 0.00000 0.00000 + C 4.42979 2.70395 2.68664 0.01287 -0.00135 -0.00637 273.20905 -277.80335 210.20206 0.00783 0.00000 0.00000 0.00000 + C 3.46278 0.01483 -0.00818 0.03763 0.01818 -0.01283 477.64325 -417.76283 395.13490 -0.01429 0.00000 0.00000 0.00000 + C 4.39865 0.92135 0.87867 0.01114 -0.02083 -0.01578 384.55049 544.97531 -609.67056 0.00359 0.00000 0.00000 0.00000 +16 +time= 193.000 (fs) Energy= -92.32618 (Hartree) Temperature= 289.336 (Given Temp.= 906.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03010 3.58628 3.53734 0.01778 -0.04883 0.03214 -35.91667 608.50199 -690.19562 0.01528 0.00000 0.00000 0.00000 + C 0.88311 4.37649 4.46246 0.03905 0.05726 -0.03009 -443.14604 -34.14657 356.97596 -0.00099 0.00000 0.00000 0.00000 + C -0.02517 1.70768 1.75359 0.03872 0.02229 0.03886 -471.07561 9.28518 -468.25734 0.00170 0.00000 0.00000 0.00000 + C 0.90830 2.67548 2.67419 -0.00991 -0.02363 -0.01980 251.62982 -285.90042 36.20846 -0.00497 0.00000 0.00000 0.00000 + C 1.84176 -0.03778 1.78537 -0.03161 0.00685 0.02688 228.82675 132.69978 -315.20047 -0.00381 0.00000 0.00000 0.00000 + C 2.70058 0.85234 2.69477 -0.02480 0.05297 -0.01913 -1026.94607 424.47200 338.08227 -0.00909 0.00000 0.00000 0.00000 + C 1.76922 1.78445 3.61609 0.02358 0.00011 -0.03386 -379.73536 407.44999 43.33406 -0.00316 0.00000 0.00000 0.00000 + C 2.72546 2.64886 4.48967 -0.04799 -0.01286 -0.02845 -136.03690 99.74516 -138.73455 0.00791 0.00000 0.00000 0.00000 + C 1.76032 1.83286 -0.01594 0.01229 -0.03106 0.03880 -283.57260 613.72145 -517.68869 -0.00180 0.00000 0.00000 0.00000 + C 2.77177 2.69524 0.94228 -0.07494 0.00758 -0.07571 1091.56861 -991.78428 856.08624 -0.00821 0.00000 0.00000 0.00000 + C 1.76065 3.55964 1.72716 -0.00114 0.00484 0.02348 -192.28484 24.02075 132.31781 0.00210 0.00000 0.00000 0.00000 + C 2.57960 4.47220 2.60604 0.00456 -0.00912 0.02882 246.70372 -487.89897 267.78908 0.00157 0.00000 0.00000 0.00000 + C 3.58926 1.80777 1.77132 0.00247 -0.02412 0.05255 -231.42757 -354.94742 247.81298 0.00725 0.00000 0.00000 0.00000 + C 4.43303 2.70114 2.68846 0.01033 0.00171 -0.01129 324.34835 -281.13350 182.43256 0.00763 0.00000 0.00000 0.00000 + C 3.46908 0.01143 -0.00479 0.03609 0.02089 -0.01692 629.31701 -339.66485 339.44304 -0.01401 0.00000 0.00000 0.00000 + C 4.40293 0.92591 0.87197 0.00573 -0.02606 -0.00626 427.74739 455.57970 -670.40580 0.00260 0.00000 0.00000 0.00000 +16 +time= 194.000 (fs) Energy= -92.32445 (Hartree) Temperature= 250.590 (Given Temp.= 905.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03048 3.59033 3.53179 0.01680 -0.05335 0.03933 37.52022 404.80558 -554.72305 0.01483 0.00000 0.00000 0.00000 + C 0.88031 4.37852 4.46478 0.03891 0.05836 -0.03645 -280.23679 202.56069 231.32307 0.00031 0.00000 0.00000 0.00000 + C -0.02826 1.70870 1.75053 0.03881 0.01820 0.04303 -309.42496 101.53080 -305.97383 0.00164 0.00000 0.00000 0.00000 + C 0.91040 2.67166 2.67374 -0.01582 -0.01595 -0.02336 209.65206 -381.89218 -45.65326 -0.00420 0.00000 0.00000 0.00000 + C 1.84273 -0.03617 1.78334 -0.03637 0.00719 0.02825 97.40919 160.71155 -202.99121 -0.00473 0.00000 0.00000 0.00000 + C 2.68933 0.85876 2.69734 -0.01669 0.04721 -0.02095 -1125.04321 641.55446 257.74134 -0.00937 0.00000 0.00000 0.00000 + C 1.76641 1.78852 3.61512 0.02452 0.00060 -0.03486 -280.92973 406.50350 -96.56406 -0.00371 0.00000 0.00000 0.00000 + C 2.72212 2.64932 4.48711 -0.04325 -0.01089 -0.02629 -333.54516 46.58268 -255.56235 0.00684 0.00000 0.00000 0.00000 + C 1.75800 1.83770 -0.01949 0.01919 -0.03933 0.04566 -231.74961 483.30536 -355.44881 -0.00137 0.00000 0.00000 0.00000 + C 2.77955 2.68568 0.94768 -0.08250 0.01994 -0.08156 777.76922 -956.07680 540.13823 -0.00779 0.00000 0.00000 0.00000 + C 1.75869 3.56008 1.72945 0.00665 0.00026 0.02089 -196.23282 44.20238 228.64209 0.00216 0.00000 0.00000 0.00000 + C 2.58225 4.46697 2.60990 0.00175 -0.00468 0.02628 264.45223 -523.19278 385.60099 0.00235 0.00000 0.00000 0.00000 + C 3.58706 1.80324 1.77596 0.00723 -0.02472 0.05095 -220.31762 -452.69234 463.58407 0.00757 0.00000 0.00000 0.00000 + C 4.43669 2.69841 2.68982 0.00731 0.00444 -0.01483 365.57033 -272.60558 135.11012 0.00740 0.00000 0.00000 0.00000 + C 3.47683 0.00891 -0.00210 0.03288 0.02198 -0.02023 775.54323 -251.77306 268.21711 -0.01344 0.00000 0.00000 0.00000 + C 4.40742 0.92937 0.86504 0.00093 -0.03030 0.00428 449.56341 346.47575 -693.44045 0.00151 0.00000 0.00000 0.00000 +16 +time= 195.000 (fs) Energy= -92.32522 (Hartree) Temperature= 243.085 (Given Temp.= 904.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03155 3.59217 3.52787 0.01361 -0.05395 0.04289 106.80825 184.19727 -391.63760 0.01377 0.00000 0.00000 0.00000 + C 0.87912 4.38296 4.46558 0.03763 0.05639 -0.03970 -119.25229 443.76012 80.43391 0.00156 0.00000 0.00000 0.00000 + C -0.02975 1.71047 1.74926 0.03675 0.01444 0.04439 -148.81992 176.88759 -127.87994 0.00134 0.00000 0.00000 0.00000 + C 0.91184 2.66719 2.67231 -0.02069 -0.00822 -0.02543 143.97046 -447.13595 -142.18215 -0.00334 0.00000 0.00000 0.00000 + C 1.84220 -0.03427 1.78248 -0.03993 0.00815 0.02715 -53.08815 190.52750 -86.05369 -0.00540 0.00000 0.00000 0.00000 + C 2.67740 0.86712 2.69905 -0.00658 0.03843 -0.02052 -1192.91893 836.24219 170.87744 -0.00944 0.00000 0.00000 0.00000 + C 1.76461 1.79261 3.61271 0.02372 0.00063 -0.03520 -179.39385 408.84043 -240.55435 -0.00391 0.00000 0.00000 0.00000 + C 2.71700 2.64934 4.48347 -0.03606 -0.00796 -0.02269 -511.99770 1.78714 -363.95205 0.00560 0.00000 0.00000 0.00000 + C 1.75648 1.84090 -0.02116 0.02490 -0.04530 0.04980 -152.27113 320.54229 -166.42456 -0.00070 0.00000 0.00000 0.00000 + C 2.78391 2.67695 0.94971 -0.08574 0.02897 -0.08195 435.94691 -872.40907 202.50805 -0.00733 0.00000 0.00000 0.00000 + C 1.75700 3.56054 1.73260 0.01326 -0.00414 0.01674 -168.65020 45.48162 314.67273 0.00248 0.00000 0.00000 0.00000 + C 2.58496 4.46156 2.61484 0.00055 -0.00038 0.02367 271.31800 -541.69248 493.74693 0.00292 0.00000 0.00000 0.00000 + C 3.58515 1.79770 1.78269 0.00957 -0.02266 0.04486 -190.29245 -554.08976 673.58510 0.00750 0.00000 0.00000 0.00000 + C 4.44064 2.69588 2.69055 0.00431 0.00649 -0.01665 395.28892 -253.71110 73.63790 0.00713 0.00000 0.00000 0.00000 + C 3.48594 0.00731 -0.00026 0.02804 0.02153 -0.02249 910.49129 -160.38958 184.29555 -0.01258 0.00000 0.00000 0.00000 + C 4.41195 0.93158 0.85829 -0.00278 -0.03340 0.01512 452.86078 221.16181 -675.07327 0.00040 0.00000 0.00000 0.00000 +16 +time= 196.000 (fs) Energy= -92.32853 (Hartree) Temperature= 271.502 (Given Temp.= 903.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03318 3.59179 3.52573 0.00841 -0.05092 0.04309 163.22035 -38.45631 -214.91827 0.01215 0.00000 0.00000 0.00000 + C 0.87948 4.38974 4.46474 0.03538 0.05154 -0.03965 36.11136 678.34218 -83.69728 0.00266 0.00000 0.00000 0.00000 + C -0.02972 1.71284 1.74981 0.03272 0.01132 0.04279 2.82935 237.28525 55.56334 0.00078 0.00000 0.00000 0.00000 + C 0.91242 2.66237 2.66984 -0.02415 -0.00071 -0.02579 58.48138 -481.82336 -247.72032 -0.00252 0.00000 0.00000 0.00000 + C 1.84001 -0.03202 1.78274 -0.04202 0.00962 0.02365 -218.61447 224.90996 26.12189 -0.00572 0.00000 0.00000 0.00000 + C 2.66518 0.87709 2.69992 0.00483 0.02703 -0.01816 -1222.75745 997.27264 86.31782 -0.00926 0.00000 0.00000 0.00000 + C 1.76380 1.79673 3.60885 0.02098 0.00015 -0.03474 -81.74436 412.53165 -386.73182 -0.00357 0.00000 0.00000 0.00000 + C 2.71038 2.64903 4.47889 -0.02688 -0.00432 -0.01777 -662.44595 -30.90224 -458.62576 0.00419 0.00000 0.00000 0.00000 + C 1.75598 1.84224 -0.02076 0.02888 -0.04860 0.05092 -49.66050 133.97100 39.34907 0.00009 0.00000 0.00000 0.00000 + C 2.78473 2.66941 0.94835 -0.08440 0.03423 -0.07682 81.84506 -754.07703 -136.24544 -0.00683 0.00000 0.00000 0.00000 + C 1.75586 3.56083 1.73644 0.01821 -0.00804 0.01130 -114.26897 28.68666 384.60512 0.00306 0.00000 0.00000 0.00000 + C 2.58770 4.45611 2.62077 0.00119 0.00359 0.02112 274.01972 -544.11543 592.72346 0.00322 0.00000 0.00000 0.00000 + C 3.58364 1.79121 1.79130 0.00929 -0.01785 0.03449 -151.24421 -648.76187 860.64450 0.00703 0.00000 0.00000 0.00000 + C 4.44478 2.69361 2.69060 0.00160 0.00764 -0.01644 413.79309 -227.12601 4.87555 0.00680 0.00000 0.00000 0.00000 + C 3.49622 0.00659 0.00065 0.02160 0.01960 -0.02365 1028.28918 -71.36653 91.61608 -0.01137 0.00000 0.00000 0.00000 + C 4.41637 0.93242 0.85215 -0.00495 -0.03512 0.02558 442.14642 83.62943 -613.87793 -0.00072 0.00000 0.00000 0.00000 +16 +time= 197.000 (fs) Energy= -92.33374 (Hartree) Temperature= 332.136 (Given Temp.= 902.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03517 3.58929 3.52535 0.00166 -0.04483 0.04027 198.73171 -249.50694 -37.38060 0.01006 0.00000 0.00000 0.00000 + C 0.88131 4.39870 4.46226 0.03210 0.04388 -0.03629 182.75590 895.63905 -248.43845 0.00354 0.00000 0.00000 0.00000 + C -0.02834 1.71570 1.75214 0.02697 0.00897 0.03833 138.29790 285.63252 233.24474 0.00002 0.00000 0.00000 0.00000 + C 0.91201 2.65750 2.66628 -0.02604 0.00625 -0.02438 -41.52271 -486.99463 -355.84760 -0.00187 0.00000 0.00000 0.00000 + C 1.83607 -0.02936 1.78399 -0.04236 0.01151 0.01810 -394.06309 266.15260 124.31625 -0.00569 0.00000 0.00000 0.00000 + C 2.65308 0.88824 2.70003 0.01675 0.01372 -0.01441 -1209.11186 1114.60309 11.50575 -0.00870 0.00000 0.00000 0.00000 + C 1.76384 1.80089 3.60352 0.01636 -0.00083 -0.03315 4.60553 415.47046 -532.67428 -0.00266 0.00000 0.00000 0.00000 + C 2.70261 2.64854 4.47354 -0.01636 -0.00004 -0.01183 -777.41027 -48.75014 -534.59703 0.00271 0.00000 0.00000 0.00000 + C 1.75667 1.84158 -0.01826 0.03084 -0.04895 0.04873 69.60389 -66.57930 250.65547 0.00080 0.00000 0.00000 0.00000 + C 2.78205 2.66325 0.94379 -0.07858 0.03590 -0.06666 -267.75701 -615.79790 -455.34870 -0.00621 0.00000 0.00000 0.00000 + C 1.75546 3.56078 1.74078 0.02135 -0.01120 0.00481 -39.54767 -4.29661 433.41642 0.00377 0.00000 0.00000 0.00000 + C 2.59050 4.45080 2.62760 0.00350 0.00702 0.01858 280.16723 -531.79222 683.29968 0.00324 0.00000 0.00000 0.00000 + C 3.58251 1.78395 1.80138 0.00668 -0.01058 0.02068 -113.67833 -725.83143 1007.97984 0.00614 0.00000 0.00000 0.00000 + C 4.44900 2.69164 2.68997 -0.00058 0.00775 -0.01418 422.35204 -196.38927 -63.23305 0.00641 0.00000 0.00000 0.00000 + C 3.50745 0.00669 0.00060 0.01385 0.01631 -0.02357 1122.88429 9.74662 -5.94028 -0.00982 0.00000 0.00000 0.00000 + C 4.42061 0.93181 0.84704 -0.00557 -0.03531 0.03495 423.69245 -61.30592 -510.95817 -0.00177 0.00000 0.00000 0.00000 +16 +time= 198.000 (fs) Energy= -92.33969 (Hartree) Temperature= 413.568 (Given Temp.= 901.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03724 3.58492 3.52665 -0.00585 -0.03632 0.03499 207.03800 -437.41782 129.48602 0.00771 0.00000 0.00000 0.00000 + C 0.88448 4.40955 4.45825 0.02766 0.03366 -0.02988 317.25370 1084.88596 -401.00185 0.00412 0.00000 0.00000 0.00000 + C -0.02583 1.71895 1.75609 0.01986 0.00729 0.03129 251.17433 325.19926 394.16562 -0.00083 0.00000 0.00000 0.00000 + C 0.91051 2.65286 2.66168 -0.02622 0.01251 -0.02121 -150.06856 -464.74743 -459.82762 -0.00143 0.00000 0.00000 0.00000 + C 1.83034 -0.02620 1.78599 -0.04067 0.01367 0.01089 -573.11174 316.11216 200.43390 -0.00530 0.00000 0.00000 0.00000 + C 2.64159 0.90004 2.69955 0.02825 -0.00087 -0.00988 -1149.19353 1180.37694 -48.23191 -0.00767 0.00000 0.00000 0.00000 + C 1.76457 1.80504 3.59678 0.01016 -0.00231 -0.03024 72.40606 415.38447 -674.44645 -0.00125 0.00000 0.00000 0.00000 + C 2.69409 2.64805 4.46766 -0.00520 0.00461 -0.00516 -851.54142 -49.19598 -587.85986 0.00124 0.00000 0.00000 0.00000 + C 1.75865 1.83887 -0.01371 0.03077 -0.04632 0.04314 197.99923 -270.15666 454.88038 0.00128 0.00000 0.00000 0.00000 + C 2.77609 2.65854 0.93644 -0.06907 0.03444 -0.05238 -596.13313 -471.49432 -735.56721 -0.00539 0.00000 0.00000 0.00000 + C 1.75595 3.56028 1.74534 0.02259 -0.01346 -0.00228 48.61933 -50.70636 456.75732 0.00445 0.00000 0.00000 0.00000 + C 2.59347 4.44573 2.63526 0.00729 0.00968 0.01601 296.73505 -506.69663 765.77570 0.00296 0.00000 0.00000 0.00000 + C 3.58164 1.77620 1.81239 0.00258 -0.00170 0.00457 -86.99232 -775.29969 1101.68072 0.00480 0.00000 0.00000 0.00000 + C 4.45323 2.68999 2.68874 -0.00219 0.00677 -0.01017 423.11188 -165.63315 -122.58384 0.00598 0.00000 0.00000 0.00000 + C 3.51934 0.00747 -0.00044 0.00514 0.01192 -0.02223 1188.97557 77.64024 -103.79544 -0.00799 0.00000 0.00000 0.00000 + C 4.42465 0.92972 0.84334 -0.00465 -0.03392 0.04260 403.72754 -208.25100 -369.86546 -0.00266 0.00000 0.00000 0.00000 +16 +time= 199.000 (fs) Energy= -92.34507 (Hartree) Temperature= 499.593 (Given Temp.= 900.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03908 3.57899 3.52941 -0.01332 -0.02608 0.02778 184.70406 -592.70432 276.19287 0.00528 0.00000 0.00000 0.00000 + C 0.88883 4.42190 4.45296 0.02189 0.02131 -0.02068 435.31282 1235.86732 -529.27475 0.00429 0.00000 0.00000 0.00000 + C -0.02247 1.72254 1.76137 0.01184 0.00626 0.02208 336.14712 358.88011 528.19652 -0.00161 0.00000 0.00000 0.00000 + C 0.90790 2.64868 2.65615 -0.02471 0.01794 -0.01639 -260.67272 -417.37243 -552.65669 -0.00116 0.00000 0.00000 0.00000 + C 1.82286 -0.02243 1.78847 -0.03678 0.01592 0.00256 -748.04411 376.20727 247.72496 -0.00452 0.00000 0.00000 0.00000 + C 2.63116 0.91193 2.69865 0.03843 -0.01592 -0.00522 -1043.61806 1188.83809 -89.80995 -0.00625 0.00000 0.00000 0.00000 + C 1.76572 1.80914 3.58871 0.00281 -0.00416 -0.02592 115.22776 410.10870 -806.98258 0.00055 0.00000 0.00000 0.00000 + C 2.68527 2.64775 4.46151 0.00584 0.00943 0.00178 -881.91696 -30.42659 -615.27021 -0.00015 0.00000 0.00000 0.00000 + C 1.76193 1.83422 -0.00732 0.02886 -0.04088 0.03419 327.76546 -465.29682 638.74604 0.00145 0.00000 0.00000 0.00000 + C 2.76720 2.65521 0.92683 -0.05669 0.03075 -0.03515 -889.32198 -333.09317 -960.73782 -0.00426 0.00000 0.00000 0.00000 + C 1.75738 3.55921 1.74986 0.02198 -0.01467 -0.00950 142.88077 -107.04304 451.92667 0.00486 0.00000 0.00000 0.00000 + C 2.59677 4.44101 2.64366 0.01209 0.01149 0.01325 329.90785 -471.54712 840.06070 0.00233 0.00000 0.00000 0.00000 + C 3.58086 1.76830 1.82371 -0.00201 0.00776 -0.01236 -77.25733 -790.14809 1131.85149 0.00300 0.00000 0.00000 0.00000 + C 4.45741 2.68860 2.68708 -0.00344 0.00487 -0.00487 418.17524 -139.09618 -166.09443 0.00549 0.00000 0.00000 0.00000 + C 3.53156 0.00875 -0.00242 -0.00397 0.00673 -0.01949 1222.30068 128.07658 -197.24253 -0.00595 0.00000 0.00000 0.00000 + C 4.42853 0.92621 0.84137 -0.00258 -0.03094 0.04799 388.40941 -351.25029 -196.63029 -0.00335 0.00000 0.00000 0.00000 +16 +time= 200.000 (fs) Energy= -92.34869 (Hartree) Temperature= 573.379 (Given Temp.= 899.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04040 3.57191 3.53336 -0.02008 -0.01476 0.01924 131.48529 -708.32595 395.06945 0.00289 0.00000 0.00000 0.00000 + C 0.89415 4.43530 4.44674 0.01472 0.00735 -0.00930 531.56584 1339.52706 -621.73808 0.00404 0.00000 0.00000 0.00000 + C -0.01857 1.72643 1.76763 0.00334 0.00567 0.01134 389.40121 389.32378 626.43323 -0.00215 0.00000 0.00000 0.00000 + C 0.90423 2.64520 2.64988 -0.02162 0.02242 -0.01022 -366.68115 -347.77748 -627.54650 -0.00088 0.00000 0.00000 0.00000 + C 1.81376 -0.01796 1.79108 -0.03066 0.01803 -0.00619 -910.17103 447.04832 261.38409 -0.00345 0.00000 0.00000 0.00000 + C 2.62219 0.92330 2.69753 0.04659 -0.03060 -0.00086 -896.46574 1137.06872 -112.60800 -0.00448 0.00000 0.00000 0.00000 + C 1.76700 1.81312 3.57946 -0.00492 -0.00618 -0.02011 128.23875 397.82394 -924.57954 0.00245 0.00000 0.00000 0.00000 + C 2.67659 2.64783 4.45536 0.01579 0.01406 0.00842 -868.38855 8.46951 -615.34981 -0.00140 0.00000 0.00000 0.00000 + C 1.76645 1.82781 0.00057 0.02550 -0.03303 0.02232 451.73200 -640.91284 788.68228 0.00136 0.00000 0.00000 0.00000 + C 2.75584 2.65312 0.91564 -0.04237 0.02565 -0.01616 -1135.95934 -209.15980 -1118.60733 -0.00265 0.00000 0.00000 0.00000 + C 1.75974 3.55751 1.75404 0.01968 -0.01477 -0.01623 235.98010 -169.31397 417.86691 0.00480 0.00000 0.00000 0.00000 + C 2.60061 4.43672 2.65271 0.01747 0.01236 0.01011 384.11896 -429.42905 905.33138 0.00135 0.00000 0.00000 0.00000 + C 3.58000 1.76063 1.83465 -0.00623 0.01688 -0.02857 -86.62947 -767.40578 1094.15599 0.00091 0.00000 0.00000 0.00000 + C 4.46150 2.68739 2.68520 -0.00454 0.00221 0.00098 408.89678 -120.46531 -188.36340 0.00484 0.00000 0.00000 0.00000 + C 3.54377 0.01033 -0.00522 -0.01284 0.00107 -0.01537 1220.53502 157.67578 -280.73327 -0.00380 0.00000 0.00000 0.00000 + C 4.43235 0.92137 0.84138 0.00016 -0.02637 0.05073 382.34132 -484.14692 0.60259 -0.00384 0.00000 0.00000 0.00000 +16 +time= 201.000 (fs) Energy= -92.34980 (Hartree) Temperature= 621.678 (Given Temp.= 898.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04090 3.56411 3.53816 -0.02551 -0.00294 0.00991 49.72075 -779.48084 480.56176 0.00054 0.00000 0.00000 0.00000 + C 0.90015 4.44918 4.44005 0.00615 -0.00753 0.00360 600.15511 1388.53948 -669.03688 0.00350 0.00000 0.00000 0.00000 + C -0.01449 1.73061 1.77445 -0.00512 0.00541 -0.00018 408.66522 418.30061 682.19738 -0.00237 0.00000 0.00000 0.00000 + C 0.89961 2.64261 2.64309 -0.01719 0.02587 -0.00316 -461.73328 -259.22219 -678.73302 -0.00041 0.00000 0.00000 0.00000 + C 1.80326 -0.01268 1.79347 -0.02244 0.01972 -0.01458 -1050.30251 528.23626 239.15355 -0.00223 0.00000 0.00000 0.00000 + C 2.61504 0.93355 2.69635 0.05212 -0.04408 0.00276 -714.83799 1025.28674 -117.77442 -0.00254 0.00000 0.00000 0.00000 + C 1.76810 1.81689 3.56925 -0.01223 -0.00827 -0.01285 109.51574 377.54942 -1021.01441 0.00412 0.00000 0.00000 0.00000 + C 2.66844 2.64850 4.44947 0.02405 0.01828 0.01425 -814.56390 67.13368 -588.78396 -0.00244 0.00000 0.00000 0.00000 + C 1.77209 1.81994 0.00949 0.02117 -0.02334 0.00813 564.07954 -787.19719 892.39234 0.00120 0.00000 0.00000 0.00000 + C 2.74256 2.65206 0.90363 -0.02691 0.01982 0.00340 -1327.95946 -105.25673 -1201.27706 -0.00061 0.00000 0.00000 0.00000 + C 1.76295 3.55518 1.75760 0.01601 -0.01376 -0.02179 321.15164 -233.12100 356.02680 0.00419 0.00000 0.00000 0.00000 + C 2.60523 4.43288 2.66231 0.02292 0.01224 0.00626 462.10773 -383.88276 959.80299 0.00003 0.00000 0.00000 0.00000 + C 3.57886 1.75355 1.84456 -0.00934 0.02487 -0.04292 -113.75241 -707.69129 990.23529 -0.00119 0.00000 0.00000 0.00000 + C 4.46546 2.68626 2.68333 -0.00574 -0.00089 0.00664 395.62824 -112.92623 -186.90141 0.00396 0.00000 0.00000 0.00000 + C 3.55561 0.01197 -0.00871 -0.02083 -0.00479 -0.00984 1183.84670 164.30347 -348.59609 -0.00160 0.00000 0.00000 0.00000 + C 4.43624 0.91536 0.84350 0.00294 -0.02051 0.05055 388.27888 -600.57144 211.74713 -0.00415 0.00000 0.00000 0.00000 +16 +time= 202.000 (fs) Energy= -92.34827 (Hartree) Temperature= 637.645 (Given Temp.= 897.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04034 3.55608 3.54345 -0.02936 0.00875 0.00034 -55.80809 -803.52261 529.05853 -0.00179 0.00000 0.00000 0.00000 + C 0.90650 4.46297 4.43341 -0.00371 -0.02260 0.01717 634.82943 1378.12687 -664.20619 0.00282 0.00000 0.00000 0.00000 + C -0.01055 1.73508 1.78137 -0.01315 0.00536 -0.01171 393.51688 447.13911 691.71991 -0.00218 0.00000 0.00000 0.00000 + C 0.89421 2.64106 2.63607 -0.01185 0.02823 0.00429 -540.34704 -155.40787 -702.19655 0.00033 0.00000 0.00000 0.00000 + C 1.79166 -0.00650 1.79529 -0.01252 0.02070 -0.02201 -1159.67640 618.35603 181.98586 -0.00109 0.00000 0.00000 0.00000 + C 2.60996 0.94212 2.69527 0.05480 -0.05557 0.00539 -508.55361 857.13958 -108.09334 -0.00055 0.00000 0.00000 0.00000 + C 1.76870 1.82038 3.55835 -0.01833 -0.01024 -0.00433 60.19022 348.78289 -1090.01539 0.00526 0.00000 0.00000 0.00000 + C 2.66117 2.64995 4.44409 0.02990 0.02178 0.01874 -726.70431 144.27700 -538.39056 -0.00327 0.00000 0.00000 0.00000 + C 1.77870 1.81098 0.01889 0.01626 -0.01253 -0.00740 660.80397 -896.35214 939.69586 0.00132 0.00000 0.00000 0.00000 + C 2.72796 2.65182 0.89158 -0.01096 0.01394 0.02229 -1460.17147 -24.30255 -1205.34256 0.00159 0.00000 0.00000 0.00000 + C 1.76688 3.55224 1.76031 0.01134 -0.01166 -0.02566 392.68456 -294.00203 270.58237 0.00304 0.00000 0.00000 0.00000 + C 2.61088 4.42949 2.67231 0.02784 0.01129 0.00161 564.56732 -338.72981 1000.36568 -0.00162 0.00000 0.00000 0.00000 + C 3.57732 1.74740 1.85282 -0.01108 0.03116 -0.05445 -154.38720 -614.82884 826.36195 -0.00300 0.00000 0.00000 0.00000 + C 4.46924 2.68508 2.68171 -0.00713 -0.00409 0.01124 377.70465 -118.38013 -162.13238 0.00283 0.00000 0.00000 0.00000 + C 3.56675 0.01344 -0.01266 -0.02735 -0.01052 -0.00281 1114.96069 146.81528 -394.89418 0.00056 0.00000 0.00000 0.00000 + C 4.44030 0.90841 0.84775 0.00517 -0.01361 0.04739 406.39039 -695.11078 425.50098 -0.00424 0.00000 0.00000 0.00000 +16 +time= 203.000 (fs) Energy= -92.34450 (Hartree) Temperature= 622.218 (Given Temp.= 896.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03855 3.54827 3.54885 -0.03149 0.01965 -0.00878 -179.09499 -780.36247 539.15933 -0.00403 0.00000 0.00000 0.00000 + C 0.91280 4.47603 4.42737 -0.01440 -0.03691 0.03032 629.83387 1306.45580 -603.56932 0.00210 0.00000 0.00000 0.00000 + C -0.00710 1.73985 1.78791 -0.02031 0.00539 -0.02241 345.18170 476.73657 654.22845 -0.00162 0.00000 0.00000 0.00000 + C 0.88823 2.64065 2.62911 -0.00601 0.02942 0.01158 -598.58123 -40.39821 -695.85294 0.00135 0.00000 0.00000 0.00000 + C 1.77935 0.00065 1.79623 -0.00138 0.02055 -0.02774 -1230.86678 714.68667 93.21752 -0.00021 0.00000 0.00000 0.00000 + C 2.60707 0.94852 2.69439 0.05456 -0.06432 0.00691 -288.45439 639.47378 -87.40895 0.00141 0.00000 0.00000 0.00000 + C 1.76854 1.82350 3.54709 -0.02241 -0.01201 0.00514 -15.20582 311.74114 -1126.00701 0.00576 0.00000 0.00000 0.00000 + C 2.65503 2.65232 4.43939 0.03314 0.02424 0.02154 -613.95542 237.32059 -469.12533 -0.00389 0.00000 0.00000 0.00000 + C 1.78609 1.80134 0.02813 0.01109 -0.00145 -0.02317 739.46438 -963.39097 924.24792 0.00186 0.00000 0.00000 0.00000 + C 2.71266 2.65215 0.88026 0.00497 0.00834 0.03939 -1529.78829 33.30583 -1132.24131 0.00361 0.00000 0.00000 0.00000 + C 1.77134 3.54877 1.76199 0.00607 -0.00865 -0.02725 446.42149 -347.53866 168.05378 0.00141 0.00000 0.00000 0.00000 + C 2.61778 4.42652 2.68255 0.03169 0.00962 -0.00399 689.92583 -297.32696 1023.49022 -0.00345 0.00000 0.00000 0.00000 + C 3.57528 1.74245 1.85895 -0.01133 0.03547 -0.06255 -203.06606 -495.13269 612.91804 -0.00426 0.00000 0.00000 0.00000 + C 4.47278 2.68370 2.68053 -0.00876 -0.00704 0.01420 354.22053 -137.47197 -117.98120 0.00149 0.00000 0.00000 0.00000 + C 3.57695 0.01449 -0.01679 -0.03200 -0.01583 0.00555 1019.29877 105.26627 -413.13200 0.00256 0.00000 0.00000 0.00000 + C 4.44465 0.90078 0.85405 0.00633 -0.00602 0.04137 434.66641 -763.36471 630.00280 -0.00410 0.00000 0.00000 0.00000 +16 +time= 204.000 (fs) Energy= -92.33942 (Hartree) Temperature= 583.559 (Given Temp.= 895.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03541 3.54115 3.55397 -0.03184 0.02924 -0.01688 -313.59341 -712.41432 512.09353 -0.00616 0.00000 0.00000 0.00000 + C 0.91861 4.48779 4.42249 -0.02532 -0.04934 0.04177 581.03896 1175.62774 -487.84145 0.00154 0.00000 0.00000 0.00000 + C -0.00443 1.74493 1.79364 -0.02623 0.00542 -0.03160 266.64761 507.58052 572.36478 -0.00070 0.00000 0.00000 0.00000 + C 0.88188 2.64147 2.62251 -0.00010 0.02943 0.01817 -634.24605 81.48050 -659.96723 0.00250 0.00000 0.00000 0.00000 + C 1.76677 0.00878 1.79602 0.01032 0.01893 -0.03118 -1258.45831 813.01998 -20.85402 0.00037 0.00000 0.00000 0.00000 + C 2.60641 0.95234 2.69379 0.05158 -0.06971 0.00729 -65.92612 382.45780 -60.18171 0.00326 0.00000 0.00000 0.00000 + C 1.76746 1.82617 3.53584 -0.02403 -0.01368 0.01515 -108.87227 267.07003 -1124.63732 0.00571 0.00000 0.00000 0.00000 + C 2.65017 2.65575 4.43552 0.03356 0.02558 0.02237 -486.58449 342.54959 -387.62991 -0.00444 0.00000 0.00000 0.00000 + C 1.79408 1.79148 0.03657 0.00570 0.00905 -0.03784 798.93870 -986.69240 844.00959 0.00261 0.00000 0.00000 0.00000 + C 2.69730 2.65284 0.87038 0.02021 0.00319 0.05373 -1536.22162 68.56004 -988.09170 0.00523 0.00000 0.00000 0.00000 + C 1.77614 3.54487 1.76256 0.00068 -0.00492 -0.02623 479.75202 -389.92992 57.33895 -0.00041 0.00000 0.00000 0.00000 + C 2.62612 4.42389 2.69280 0.03412 0.00754 -0.01062 834.45471 -262.60256 1025.02044 -0.00534 0.00000 0.00000 0.00000 + C 3.57275 1.73889 1.86258 -0.01026 0.03771 -0.06692 -253.88477 -356.08541 362.87334 -0.00488 0.00000 0.00000 0.00000 + C 4.47602 2.68201 2.67992 -0.01049 -0.00942 0.01504 324.06147 -169.41435 -60.88619 0.00014 0.00000 0.00000 0.00000 + C 3.58599 0.01490 -0.02076 -0.03449 -0.02050 0.01499 904.02488 40.97333 -397.37185 0.00438 0.00000 0.00000 0.00000 + C 4.44933 0.89276 0.86219 0.00615 0.00195 0.03270 468.86869 -802.18058 813.76075 -0.00381 0.00000 0.00000 0.00000 +16 +time= 205.000 (fs) Energy= -92.33414 (Hartree) Temperature= 534.890 (Given Temp.= 894.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03089 3.53511 3.55848 -0.03057 0.03706 -0.02339 -452.45010 -604.25383 451.53548 -0.00823 0.00000 0.00000 0.00000 + C 0.92347 4.49771 4.41926 -0.03560 -0.05880 0.05032 486.70531 992.27978 -322.89948 0.00133 0.00000 0.00000 0.00000 + C -0.00281 1.75033 1.79815 -0.03052 0.00544 -0.03860 162.40070 539.91777 451.55361 0.00050 0.00000 0.00000 0.00000 + C 0.87541 2.64353 2.61654 0.00540 0.02822 0.02358 -646.82564 205.78782 -596.86883 0.00364 0.00000 0.00000 0.00000 + C 1.75437 0.01786 1.79450 0.02206 0.01538 -0.03184 -1239.61135 907.62428 -151.39258 0.00060 0.00000 0.00000 0.00000 + C 2.60790 0.95333 2.69348 0.04614 -0.07124 0.00650 148.23284 98.71267 -30.88297 0.00496 0.00000 0.00000 0.00000 + C 1.76534 1.82832 3.52501 -0.02299 -0.01518 0.02529 -211.17909 215.01521 -1083.12795 0.00519 0.00000 0.00000 0.00000 + C 2.64661 2.66030 4.43250 0.03141 0.02568 0.02126 -355.76302 455.85467 -301.71945 -0.00504 0.00000 0.00000 0.00000 + C 1.80246 1.78180 0.04359 0.00012 0.01807 -0.04994 838.28604 -968.12780 702.38074 0.00322 0.00000 0.00000 0.00000 + C 2.68248 2.65367 0.86255 0.03429 -0.00139 0.06436 -1481.43373 83.08006 -782.86768 0.00652 0.00000 0.00000 0.00000 + C 1.78106 3.54068 1.76205 -0.00445 -0.00069 -0.02241 491.99355 -418.12051 -51.04884 -0.00216 0.00000 0.00000 0.00000 + C 2.63605 4.42153 2.70280 0.03470 0.00535 -0.01819 993.13903 -236.32533 1000.52267 -0.00713 0.00000 0.00000 0.00000 + C 3.56973 1.73683 1.86348 -0.00812 0.03783 -0.06749 -301.49432 -205.66762 90.54242 -0.00500 0.00000 0.00000 0.00000 + C 4.47889 2.67989 2.67993 -0.01218 -0.01099 0.01352 286.66283 -212.15152 0.71947 -0.00112 0.00000 0.00000 0.00000 + C 3.59376 0.01446 -0.02419 -0.03460 -0.02434 0.02509 777.62646 -43.93952 -342.45986 0.00609 0.00000 0.00000 0.00000 + C 4.45437 0.88466 0.87185 0.00455 0.00994 0.02186 503.71052 -809.68614 966.01326 -0.00338 0.00000 0.00000 0.00000 +16 +time= 206.000 (fs) Energy= -92.32975 (Hartree) Temperature= 491.087 (Given Temp.= 893.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02499 3.53048 3.56212 -0.02788 0.04280 -0.02788 -589.61609 -462.24389 363.33279 -0.01019 0.00000 0.00000 0.00000 + C 0.92696 4.50538 4.41807 -0.04445 -0.06439 0.05479 348.32658 767.45683 -119.44655 0.00143 0.00000 0.00000 0.00000 + C -0.00242 1.75607 1.80115 -0.03288 0.00539 -0.04300 38.39608 573.96569 299.84071 0.00185 0.00000 0.00000 0.00000 + C 0.86904 2.64681 2.61143 0.01002 0.02585 0.02748 -637.81508 327.93970 -510.90611 0.00465 0.00000 0.00000 0.00000 + C 1.74264 0.02776 1.79163 0.03323 0.00960 -0.02946 -1173.49491 990.92627 -287.60718 0.00066 0.00000 0.00000 0.00000 + C 2.61134 0.95136 2.69344 0.03856 -0.06858 0.00456 344.22027 -196.96580 -4.36237 0.00650 0.00000 0.00000 0.00000 + C 1.76223 1.82988 3.51501 -0.01931 -0.01667 0.03495 -311.58988 156.03687 -1000.28607 0.00427 0.00000 0.00000 0.00000 + C 2.64429 2.66603 4.43031 0.02697 0.02456 0.01834 -231.95148 572.67959 -219.24604 -0.00569 0.00000 0.00000 0.00000 + C 1.81103 1.77266 0.04868 -0.00577 0.02485 -0.05829 856.56200 -913.14372 508.58139 0.00355 0.00000 0.00000 0.00000 + C 2.66879 2.65446 0.85724 0.04659 -0.00544 0.07058 -1369.33424 78.94040 -530.46888 0.00745 0.00000 0.00000 0.00000 + C 1.78590 3.53639 1.76059 -0.00891 0.00371 -0.01591 483.87775 -429.89770 -145.75530 -0.00358 0.00000 0.00000 0.00000 + C 2.64764 4.41934 2.71226 0.03325 0.00348 -0.02643 1159.16968 -219.04621 945.64370 -0.00871 0.00000 0.00000 0.00000 + C 3.56631 1.73631 1.86159 -0.00522 0.03599 -0.06436 -341.67182 -52.03635 -189.49265 -0.00476 0.00000 0.00000 0.00000 + C 4.48131 2.67726 2.68050 -0.01361 -0.01151 0.00975 241.92754 -262.61903 57.24692 -0.00234 0.00000 0.00000 0.00000 + C 3.60026 0.01299 -0.02664 -0.03250 -0.02720 0.03529 649.55211 -146.64202 -244.82797 0.00773 0.00000 0.00000 0.00000 + C 4.45971 0.87681 0.88263 0.00171 0.01768 0.00944 533.44147 -785.35064 1077.75362 -0.00283 0.00000 0.00000 0.00000 +16 +time= 207.000 (fs) Energy= -92.32699 (Hartree) Temperature= 464.975 (Given Temp.= 892.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01779 3.52754 3.56467 -0.02389 0.04620 -0.03007 -719.76798 -293.94423 255.15514 -0.01191 0.00000 0.00000 0.00000 + C 0.92866 4.51054 4.41914 -0.05108 -0.06554 0.05432 170.53055 515.83431 106.96556 0.00174 0.00000 0.00000 0.00000 + C -0.00341 1.76216 1.80242 -0.03315 0.00527 -0.04453 -98.18342 609.71647 126.94574 0.00317 0.00000 0.00000 0.00000 + C 0.86293 2.65124 2.60736 0.01356 0.02242 0.02987 -610.57920 443.58002 -407.70850 0.00545 0.00000 0.00000 0.00000 + C 1.73202 0.03830 1.78745 0.04328 0.00150 -0.02399 -1061.54557 1053.90137 -417.40587 0.00064 0.00000 0.00000 0.00000 + C 2.61647 0.94648 2.69358 0.02929 -0.06164 0.00148 513.49181 -488.36894 14.63507 0.00786 0.00000 0.00000 0.00000 + C 1.75823 1.83078 3.50624 -0.01352 -0.01820 0.04364 -399.47976 89.89383 -877.13965 0.00302 0.00000 0.00000 0.00000 + C 2.64305 2.67292 4.42883 0.02077 0.02222 0.01404 -124.47049 688.57622 -147.55305 -0.00633 0.00000 0.00000 0.00000 + C 1.81955 1.76436 0.05144 -0.01207 0.02905 -0.06206 852.25629 -830.30815 276.56154 0.00349 0.00000 0.00000 0.00000 + C 2.65673 2.65504 0.85477 0.05674 -0.00912 0.07195 -1206.01184 57.95851 -247.49565 0.00800 0.00000 0.00000 0.00000 + C 1.79048 3.53214 1.75844 -0.01241 0.00810 -0.00700 457.82381 -424.34521 -215.61341 -0.00448 0.00000 0.00000 0.00000 + C 2.66089 4.41724 2.72083 0.02955 0.00221 -0.03485 1324.99234 -209.56520 856.95738 -0.01007 0.00000 0.00000 0.00000 + C 3.56260 1.73728 1.85696 -0.00175 0.03233 -0.05779 -371.32099 97.26506 -462.97486 -0.00431 0.00000 0.00000 0.00000 + C 4.48321 2.67409 2.68149 -0.01465 -0.01099 0.00418 190.64238 -316.85368 99.39705 -0.00346 0.00000 0.00000 0.00000 + C 3.60555 0.01036 -0.02766 -0.02842 -0.02891 0.04473 528.66938 -263.79149 -102.85084 0.00935 0.00000 0.00000 0.00000 + C 4.46524 0.86951 0.89405 -0.00220 0.02488 -0.00393 552.95268 -729.54889 1142.12436 -0.00216 0.00000 0.00000 0.00000 +16 +time= 208.000 (fs) Energy= -92.32609 (Hartree) Temperature= 463.982 (Given Temp.= 891.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00941 3.52647 3.56602 -0.01865 0.04707 -0.02970 -837.89895 -107.87261 135.69521 -0.01325 0.00000 0.00000 0.00000 + C 0.92827 4.51309 4.42251 -0.05513 -0.06209 0.04856 -39.04946 254.46334 337.08470 0.00226 0.00000 0.00000 0.00000 + C -0.00580 1.76863 1.80186 -0.03124 0.00493 -0.04314 -239.43065 647.14693 -56.29695 0.00427 0.00000 0.00000 0.00000 + C 0.85724 2.65673 2.60443 0.01584 0.01807 0.03063 -569.15681 548.63949 -292.91236 0.00595 0.00000 0.00000 0.00000 + C 1.72295 0.04917 1.78217 0.05186 -0.00878 -0.01559 -907.07018 1086.74837 -528.34346 0.00055 0.00000 0.00000 0.00000 + C 2.62296 0.93889 2.69380 0.01873 -0.05066 -0.00256 649.00620 -758.65803 21.21736 0.00897 0.00000 0.00000 0.00000 + C 1.75357 1.83094 3.49907 -0.00621 -0.01965 0.05087 -466.12694 16.01211 -716.51084 0.00152 0.00000 0.00000 0.00000 + C 2.64264 2.68091 4.42791 0.01337 0.01871 0.00883 -40.66218 798.97610 -92.46535 -0.00683 0.00000 0.00000 0.00000 + C 1.82778 1.75707 0.05168 -0.01875 0.03061 -0.06107 823.14500 -729.50091 23.68175 0.00306 0.00000 0.00000 0.00000 + C 2.64674 2.65525 0.85524 0.06431 -0.01228 0.06828 -998.79485 21.31289 47.52218 0.00811 0.00000 0.00000 0.00000 + C 1.79465 3.52813 1.75593 -0.01472 0.01224 0.00375 417.36348 -401.05710 -250.32887 -0.00472 0.00000 0.00000 0.00000 + C 2.67571 4.41519 2.72815 0.02361 0.00173 -0.04282 1481.99103 -205.50315 732.62101 -0.01117 0.00000 0.00000 0.00000 + C 3.55872 1.73964 1.84979 0.00207 0.02707 -0.04816 -388.01227 235.11875 -716.55912 -0.00378 0.00000 0.00000 0.00000 + C 4.48455 2.67038 2.68269 -0.01518 -0.00942 -0.00258 134.10593 -370.76055 119.41070 -0.00446 0.00000 0.00000 0.00000 + C 3.60978 0.00644 -0.02685 -0.02286 -0.02931 0.05254 422.94815 -391.40987 81.81585 0.01098 0.00000 0.00000 0.00000 + C 4.47081 0.86308 0.90559 -0.00674 0.03142 -0.01758 557.64252 -643.65575 1154.36818 -0.00146 0.00000 0.00000 0.00000 +16 +time= 209.000 (fs) Energy= -92.32673 (Hartree) Temperature= 488.708 (Given Temp.= 890.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00003 3.52733 3.56617 -0.01229 0.04526 -0.02665 -938.94580 86.55133 14.84940 -0.01416 0.00000 0.00000 0.00000 + C 0.92556 4.51310 4.42801 -0.05643 -0.05437 0.03771 -271.22058 1.27068 549.70382 0.00299 0.00000 0.00000 0.00000 + C -0.00957 1.77549 1.79947 -0.02724 0.00443 -0.03902 -376.94201 685.52859 -238.68218 0.00500 0.00000 0.00000 0.00000 + C 0.85206 2.66312 2.60270 0.01691 0.01290 0.03003 -518.38007 639.40090 -172.58411 0.00613 0.00000 0.00000 0.00000 + C 1.71581 0.05997 1.77609 0.05859 -0.02082 -0.00487 -714.50152 1079.62487 -608.14362 0.00045 0.00000 0.00000 0.00000 + C 2.63041 0.92897 2.69391 0.00727 -0.03620 -0.00750 745.09955 -991.51736 10.99946 0.00979 0.00000 0.00000 0.00000 + C 1.74852 1.83028 3.49384 0.00183 -0.02086 0.05614 -504.91532 -65.83158 -522.88455 -0.00007 0.00000 0.00000 0.00000 + C 2.64278 2.68990 4.42733 0.00536 0.01399 0.00331 14.18462 899.22555 -58.06254 -0.00710 0.00000 0.00000 0.00000 + C 1.83545 1.75086 0.04936 -0.02548 0.02987 -0.05558 766.90603 -621.00074 -231.67274 0.00227 0.00000 0.00000 0.00000 + C 2.63917 2.65496 0.85859 0.06877 -0.01487 0.05971 -756.57788 -29.48331 334.87875 0.00791 0.00000 0.00000 0.00000 + C 1.79832 3.52453 1.75352 -0.01573 0.01590 0.01548 366.97148 -360.61069 -241.51118 -0.00425 0.00000 0.00000 0.00000 + C 2.69193 4.41315 2.73388 0.01558 0.00208 -0.04972 1621.19750 -203.73829 573.07008 -0.01207 0.00000 0.00000 0.00000 + C 3.55482 1.74319 1.84041 0.00621 0.02044 -0.03604 -389.98438 355.04444 -937.96886 -0.00331 0.00000 0.00000 0.00000 + C 4.48529 2.66618 2.68380 -0.01512 -0.00702 -0.00977 74.04082 -420.25725 111.78273 -0.00534 0.00000 0.00000 0.00000 + C 3.61316 0.00119 -0.02380 -0.01633 -0.02821 0.05780 338.55608 -524.80687 304.16962 0.01259 0.00000 0.00000 0.00000 + C 4.47626 0.85778 0.91671 -0.01143 0.03689 -0.03067 544.51147 -529.40027 1112.05592 -0.00083 0.00000 0.00000 0.00000 +16 +time= 210.000 (fs) Energy= -92.32825 (Hartree) Temperature= 533.635 (Given Temp.= 889.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01016 3.53012 3.56521 -0.00479 0.04070 -0.02110 -1018.06203 279.09847 -96.58930 -0.01461 0.00000 0.00000 0.00000 + C 0.92040 4.51083 4.43524 -0.05519 -0.04319 0.02268 -516.00254 -226.61516 723.82922 0.00395 0.00000 0.00000 0.00000 + C -0.01459 1.78273 1.79538 -0.02144 0.00368 -0.03264 -502.33434 724.27806 -409.44244 0.00527 0.00000 0.00000 0.00000 + C 0.84743 2.67025 2.60218 0.01684 0.00731 0.02842 -462.72306 712.33405 -51.74753 0.00603 0.00000 0.00000 0.00000 + C 1.71091 0.07021 1.76962 0.06319 -0.03374 0.00726 -489.70936 1023.95967 -646.41278 0.00035 0.00000 0.00000 0.00000 + C 2.63839 0.91725 2.69370 -0.00464 -0.01895 -0.01296 797.23029 -1172.16434 -20.22413 0.01037 0.00000 0.00000 0.00000 + C 1.74340 1.82873 3.49082 0.00971 -0.02157 0.05904 -512.11774 -155.08986 -302.74400 -0.00170 0.00000 0.00000 0.00000 + C 2.64315 2.69974 4.42687 -0.00276 0.00802 -0.00185 36.96893 984.32300 -45.96602 -0.00710 0.00000 0.00000 0.00000 + C 1.84228 1.74572 0.04465 -0.03167 0.02728 -0.04651 682.29380 -513.69200 -471.68789 0.00115 0.00000 0.00000 0.00000 + C 2.63427 2.65403 0.86454 0.06968 -0.01667 0.04683 -490.29905 -92.57242 595.05293 0.00751 0.00000 0.00000 0.00000 + C 1.80143 3.52148 1.75168 -0.01532 0.01907 0.02729 311.59056 -304.27116 -183.74106 -0.00324 0.00000 0.00000 0.00000 + C 2.70926 4.41114 2.73770 0.00593 0.00308 -0.05483 1733.78183 -200.81651 381.12882 -0.01267 0.00000 0.00000 0.00000 + C 3.55107 1.74770 1.82925 0.01065 0.01275 -0.02212 -375.44623 451.31786 -1116.63853 -0.00304 0.00000 0.00000 0.00000 + C 4.48542 2.66156 2.68454 -0.01436 -0.00402 -0.01647 12.64832 -461.81626 73.98103 -0.00601 0.00000 0.00000 0.00000 + C 3.61596 -0.00539 -0.01825 -0.00944 -0.02527 0.05956 279.83529 -658.31381 555.43057 0.01395 0.00000 0.00000 0.00000 + C 4.48138 0.85388 0.92687 -0.01572 0.04100 -0.04234 512.34533 -389.95959 1015.77111 -0.00021 0.00000 0.00000 0.00000 +16 +time= 211.000 (fs) Energy= -92.32983 (Hartree) Temperature= 589.548 (Given Temp.= 888.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02085 3.53471 3.56332 0.00368 0.03338 -0.01327 -1069.88018 458.75245 -188.24225 -0.01451 0.00000 0.00000 0.00000 + C 0.91276 4.50669 4.44366 -0.05163 -0.02968 0.00498 -763.88227 -414.81227 841.40757 0.00503 0.00000 0.00000 0.00000 + C -0.02067 1.79036 1.78978 -0.01429 0.00264 -0.02455 -608.09168 762.29532 -559.21195 0.00512 0.00000 0.00000 0.00000 + C 0.84336 2.67790 2.60284 0.01590 0.00150 0.02617 -406.53574 765.22954 65.90063 0.00565 0.00000 0.00000 0.00000 + C 1.70851 0.07935 1.76326 0.06512 -0.04647 0.01958 -239.74208 914.13152 -635.99785 0.00026 0.00000 0.00000 0.00000 + C 2.64641 0.90437 2.69295 -0.01644 -0.00006 -0.01855 802.27989 -1287.86436 -75.33933 0.01078 0.00000 0.00000 0.00000 + C 1.73853 1.82623 3.49017 0.01666 -0.02149 0.05918 -487.38267 -250.31442 -64.29811 -0.00325 0.00000 0.00000 0.00000 + C 2.64342 2.71023 4.42632 -0.01043 0.00074 -0.00601 26.35609 1048.58537 -55.21729 -0.00683 0.00000 0.00000 0.00000 + C 1.84798 1.74157 0.03783 -0.03669 0.02337 -0.03500 570.26483 -414.91816 -681.64543 -0.00002 0.00000 0.00000 0.00000 + C 2.63214 2.65238 0.87264 0.06666 -0.01726 0.03055 -213.10617 -165.31433 810.00751 0.00698 0.00000 0.00000 0.00000 + C 1.80400 3.51915 1.75093 -0.01356 0.02160 0.03805 256.74831 -233.49619 -74.92988 -0.00192 0.00000 0.00000 0.00000 + C 2.72739 4.40920 2.73932 -0.00491 0.00447 -0.05740 1812.16600 -193.96593 162.67094 -0.01292 0.00000 0.00000 0.00000 + C 3.54764 1.75289 1.81681 0.01541 0.00428 -0.00709 -342.51993 518.94423 -1244.13739 -0.00293 0.00000 0.00000 0.00000 + C 4.48495 2.65664 2.68461 -0.01281 -0.00067 -0.02190 -47.42433 -492.83976 7.05407 -0.00644 0.00000 0.00000 0.00000 + C 3.61845 -0.01324 -0.01002 -0.00281 -0.02028 0.05700 248.70696 -784.64778 822.60708 0.01467 0.00000 0.00000 0.00000 + C 4.48600 0.85158 0.93556 -0.01906 0.04334 -0.05167 462.04297 -229.76524 869.37169 0.00035 0.00000 0.00000 0.00000 +16 +time= 212.000 (fs) Energy= -92.33076 (Hartree) Temperature= 646.588 (Given Temp.= 887.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03175 3.54085 3.56082 0.01291 0.02360 -0.00368 -1089.35912 614.05090 -250.12991 -0.01369 0.00000 0.00000 0.00000 + C 0.90270 4.50116 4.45255 -0.04583 -0.01526 -0.01365 -1005.79306 -552.81791 889.62322 0.00594 0.00000 0.00000 0.00000 + C -0.02755 1.79834 1.78298 -0.00623 0.00133 -0.01538 -688.06417 798.28671 -680.53523 0.00477 0.00000 0.00000 0.00000 + C 0.83983 2.68586 2.60462 0.01440 -0.00417 0.02372 -353.14607 796.50208 177.97430 0.00496 0.00000 0.00000 0.00000 + C 1.70877 0.08683 1.75752 0.06381 -0.05773 0.03075 25.89723 748.68346 -574.37203 0.00021 0.00000 0.00000 0.00000 + C 2.65400 0.89108 2.69139 -0.02766 0.01944 -0.02369 759.02489 -1329.74509 -155.74493 0.01092 0.00000 0.00000 0.00000 + C 1.73419 1.82274 3.49200 0.02211 -0.02035 0.05634 -433.41524 -348.56618 182.25310 -0.00462 0.00000 0.00000 0.00000 + C 2.64325 2.72109 4.42549 -0.01727 -0.00774 -0.00855 -16.82299 1085.88846 -82.28751 -0.00630 0.00000 0.00000 0.00000 + C 1.85232 1.73827 0.02932 -0.03989 0.01855 -0.02235 434.41624 -330.02064 -850.83979 -0.00088 0.00000 0.00000 0.00000 + C 2.63274 2.64995 0.88229 0.05954 -0.01620 0.01211 59.86599 -243.04546 964.63808 0.00623 0.00000 0.00000 0.00000 + C 1.80608 3.51765 1.75176 -0.01049 0.02348 0.04670 207.87658 -150.17840 82.49466 -0.00040 0.00000 0.00000 0.00000 + C 2.74589 4.40739 2.73859 -0.01655 0.00603 -0.05694 1850.11520 -181.33326 -73.24311 -0.01304 0.00000 0.00000 0.00000 + C 3.54475 1.75843 1.80366 0.02037 -0.00455 0.00802 -289.11874 553.91506 -1314.32316 -0.00271 0.00000 0.00000 0.00000 + C 4.48392 2.65152 2.68377 -0.01038 0.00268 -0.02540 -102.98102 -511.47919 -84.74223 -0.00664 0.00000 0.00000 0.00000 + C 3.62089 -0.02219 0.00086 0.00308 -0.01304 0.04973 244.74199 -895.17509 1088.76787 0.01448 0.00000 0.00000 0.00000 + C 4.48997 0.85103 0.94237 -0.02102 0.04359 -0.05785 396.76230 -54.96546 680.46666 0.00075 0.00000 0.00000 0.00000 +16 +time= 213.000 (fs) Energy= -92.33059 (Hartree) Temperature= 696.616 (Given Temp.= 886.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04247 3.54819 3.55808 0.02236 0.01189 0.00684 -1072.01467 734.04585 -273.99712 -0.01218 0.00000 0.00000 0.00000 + C 0.89038 4.49480 4.46118 -0.03786 -0.00134 -0.03125 -1232.56165 -635.51644 862.21058 0.00636 0.00000 0.00000 0.00000 + C -0.03493 1.80665 1.77530 0.00217 -0.00027 -0.00589 -737.64577 830.83996 -768.09622 0.00453 0.00000 0.00000 0.00000 + C 0.83678 2.69392 2.60746 0.01263 -0.00952 0.02147 -304.72370 805.86835 283.73051 0.00405 0.00000 0.00000 0.00000 + C 1.71172 0.09215 1.75288 0.05863 -0.06622 0.03938 294.78423 531.28753 -464.39239 0.00027 0.00000 0.00000 0.00000 + C 2.66068 0.87815 2.68879 -0.03748 0.03826 -0.02777 668.07329 -1292.69527 -260.56921 0.01082 0.00000 0.00000 0.00000 + C 1.73064 1.81828 3.49625 0.02562 -0.01791 0.05035 -355.29274 -445.78559 425.28195 -0.00578 0.00000 0.00000 0.00000 + C 2.64235 2.73199 4.42428 -0.02279 -0.01735 -0.00899 -90.22289 1090.00975 -120.95876 -0.00542 0.00000 0.00000 0.00000 + C 1.85513 1.73564 0.01959 -0.04103 0.01313 -0.00983 281.08498 -263.06347 -973.43027 -0.00119 0.00000 0.00000 0.00000 + C 2.63586 2.64676 0.89277 0.04844 -0.01319 -0.00703 311.95159 -319.23321 1048.07399 0.00533 0.00000 0.00000 0.00000 + C 1.80779 3.51708 1.75457 -0.00628 0.02470 0.05231 170.53876 -56.43650 281.61690 0.00116 0.00000 0.00000 0.00000 + C 2.76431 4.40577 2.73544 -0.02840 0.00746 -0.05327 1842.61021 -161.97823 -315.04927 -0.01342 0.00000 0.00000 0.00000 + C 3.54262 1.76396 1.79041 0.02532 -0.01325 0.02244 -213.46259 553.51815 -1324.82366 -0.00219 0.00000 0.00000 0.00000 + C 4.48241 2.64635 2.68182 -0.00697 0.00579 -0.02648 -150.33975 -517.33488 -194.34813 -0.00671 0.00000 0.00000 0.00000 + C 3.62355 -0.03199 0.01421 0.00788 -0.00375 0.03758 265.69442 -980.05528 1334.53844 0.01335 0.00000 0.00000 0.00000 + C 4.49318 0.85230 0.94697 -0.02134 0.04147 -0.06019 321.52629 126.52927 460.21265 0.00100 0.00000 0.00000 0.00000 +16 +time= 214.000 (fs) Energy= -92.32908 (Hartree) Temperature= 734.495 (Given Temp.= 885.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05262 3.55629 3.55554 0.03117 -0.00088 0.01723 -1015.36164 809.51493 -254.61734 -0.01017 0.00000 0.00000 0.00000 + C 0.87603 4.48817 4.46878 -0.02750 0.01092 -0.04610 -1434.74866 -663.12783 760.71740 0.00615 0.00000 0.00000 0.00000 + C -0.04247 1.81523 1.76710 0.01033 -0.00221 0.00324 -754.31445 858.51954 -819.37496 0.00458 0.00000 0.00000 0.00000 + C 0.83416 2.70186 2.61130 0.01090 -0.01431 0.01977 -262.41162 793.75797 383.93449 0.00304 0.00000 0.00000 0.00000 + C 1.71723 0.09486 1.74973 0.04901 -0.07092 0.04440 551.36790 271.16839 -314.76939 0.00039 0.00000 0.00000 0.00000 + C 2.66601 0.86638 2.68492 -0.04512 0.05517 -0.02999 533.33941 -1176.54452 -386.31420 0.01043 0.00000 0.00000 0.00000 + C 1.72804 1.81292 3.50277 0.02704 -0.01404 0.04132 -260.06519 -536.52285 651.87632 -0.00680 0.00000 0.00000 0.00000 + C 2.64045 2.74253 4.42265 -0.02666 -0.02785 -0.00721 -189.43059 1054.82428 -162.86407 -0.00415 0.00000 0.00000 0.00000 + C 1.85631 1.73347 0.00910 -0.04013 0.00745 0.00155 117.99547 -216.91489 -1048.43520 -0.00103 0.00000 0.00000 0.00000 + C 2.64112 2.64290 0.90332 0.03400 -0.00819 -0.02550 526.28575 -385.73013 1054.89504 0.00464 0.00000 0.00000 0.00000 + C 1.80928 3.51754 1.75969 -0.00130 0.02513 0.05411 149.79095 45.52249 511.48529 0.00253 0.00000 0.00000 0.00000 + C 2.78218 4.40441 2.72994 -0.03996 0.00866 -0.04649 1786.75283 -136.19032 -549.92239 -0.01411 0.00000 0.00000 0.00000 + C 3.54147 1.76913 1.77765 0.02999 -0.02143 0.03531 -114.60250 516.99198 -1276.23699 -0.00138 0.00000 0.00000 0.00000 + C 4.48056 2.64124 2.67870 -0.00256 0.00839 -0.02494 -185.08925 -510.89035 -312.35503 -0.00662 0.00000 0.00000 0.00000 + C 3.62663 -0.04229 0.02960 0.01145 0.00722 0.02104 307.81326 -1029.75651 1538.91460 0.01137 0.00000 0.00000 0.00000 + C 4.49561 0.85535 0.94920 -0.01995 0.03692 -0.05843 242.67834 305.37782 223.06642 0.00114 0.00000 0.00000 0.00000 +16 +time= 215.000 (fs) Energy= -92.32625 (Hartree) Temperature= 757.874 (Given Temp.= 884.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06182 3.56463 3.55363 0.03846 -0.01350 0.02622 -920.35532 834.50426 -190.98079 -0.00786 0.00000 0.00000 0.00000 + C 0.86001 4.48176 4.47472 -0.01466 0.02072 -0.05698 -1601.50141 -640.67904 593.86494 0.00549 0.00000 0.00000 0.00000 + C -0.04985 1.82403 1.75876 0.01775 -0.00439 0.01146 -737.76386 879.62382 -834.57661 0.00518 0.00000 0.00000 0.00000 + C 0.83190 2.70948 2.61611 0.00946 -0.01847 0.01873 -226.03512 761.68066 480.91722 0.00199 0.00000 0.00000 0.00000 + C 1.72500 0.09468 1.74834 0.03484 -0.07128 0.04520 776.95335 -17.64922 -138.92588 0.00043 0.00000 0.00000 0.00000 + C 2.66964 0.85652 2.67966 -0.04972 0.06899 -0.02957 362.17643 -986.11479 -525.99619 0.00972 0.00000 0.00000 0.00000 + C 1.72648 1.80677 3.51126 0.02644 -0.00872 0.02957 -155.68768 -614.64130 849.01552 -0.00768 0.00000 0.00000 0.00000 + C 2.63737 2.75228 4.42067 -0.02850 -0.03878 -0.00324 -308.49704 975.01762 -198.79884 -0.00264 0.00000 0.00000 0.00000 + C 1.85585 1.73154 -0.00168 -0.03743 0.00183 0.01119 -46.87670 -193.24286 -1078.88405 -0.00079 0.00000 0.00000 0.00000 + C 2.64800 2.63856 0.91317 0.01718 -0.00147 -0.04180 687.81584 -433.86313 985.16602 0.00441 0.00000 0.00000 0.00000 + C 1.81078 3.51907 1.76726 0.00415 0.02486 0.05190 149.44754 152.88501 757.47161 0.00345 0.00000 0.00000 0.00000 + C 2.79900 4.40336 2.72229 -0.05075 0.00962 -0.03706 1681.73191 -104.60663 -764.86157 -0.01496 0.00000 0.00000 0.00000 + C 3.54154 1.77358 1.76593 0.03389 -0.02850 0.04594 7.35591 445.14758 -1172.68874 -0.00042 0.00000 0.00000 0.00000 + C 4.47854 2.63630 2.67442 0.00285 0.01030 -0.02084 -202.58914 -493.72143 -428.16822 -0.00623 0.00000 0.00000 0.00000 + C 3.63030 -0.05264 0.04642 0.01363 0.01904 0.00116 366.70145 -1035.88657 1682.16804 0.00872 0.00000 0.00000 0.00000 + C 4.49728 0.86007 0.94905 -0.01701 0.02997 -0.05241 167.12383 471.54604 -14.72247 0.00121 0.00000 0.00000 0.00000 +16 +time= 216.000 (fs) Energy= -92.32222 (Hartree) Temperature= 766.500 (Given Temp.= 883.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06974 3.57271 3.55275 0.04322 -0.02484 0.03252 -791.82765 807.75568 -87.38567 -0.00541 0.00000 0.00000 0.00000 + C 0.84280 4.47600 4.47848 0.00034 0.02790 -0.06337 -1721.19006 -576.66618 375.60028 0.00464 0.00000 0.00000 0.00000 + C -0.05675 1.83296 1.75060 0.02408 -0.00685 0.01828 -689.84021 892.83981 -816.32636 0.00649 0.00000 0.00000 0.00000 + C 0.82995 2.71659 2.62188 0.00850 -0.02186 0.01838 -194.51739 711.39911 577.27862 0.00089 0.00000 0.00000 0.00000 + C 1.73452 0.09150 1.74880 0.01656 -0.06729 0.04185 951.48541 -318.37403 46.44902 0.00030 0.00000 0.00000 0.00000 + C 2.67129 0.84921 2.67297 -0.05048 0.07861 -0.02591 165.84416 -731.36747 -669.30528 0.00860 0.00000 0.00000 0.00000 + C 1.72598 1.80004 3.52130 0.02414 -0.00213 0.01554 -50.16359 -673.58339 1004.28093 -0.00831 0.00000 0.00000 0.00000 + C 2.63297 2.76075 4.41847 -0.02786 -0.04946 0.00228 -439.74292 846.91270 -219.47905 -0.00106 0.00000 0.00000 0.00000 + C 1.85378 1.72961 -0.01239 -0.03345 -0.00342 0.01865 -206.28461 -192.59354 -1070.60844 -0.00078 0.00000 0.00000 0.00000 + C 2.65585 2.63400 0.92162 -0.00062 0.00621 -0.05482 784.79869 -455.77108 844.92693 0.00470 0.00000 0.00000 0.00000 + C 1.81250 3.52170 1.77730 0.00952 0.02385 0.04563 172.15954 263.00743 1003.40438 0.00370 0.00000 0.00000 0.00000 + C 2.81428 4.40268 2.71281 -0.06033 0.01046 -0.02566 1528.66823 -67.96229 -948.32866 -0.01580 0.00000 0.00000 0.00000 + C 3.54304 1.77700 1.75571 0.03638 -0.03396 0.05362 150.12680 341.18269 -1021.49209 0.00055 0.00000 0.00000 0.00000 + C 4.47655 2.63162 2.66911 0.00909 0.01138 -0.01439 -198.07063 -468.27047 -531.20049 -0.00558 0.00000 0.00000 0.00000 + C 3.63467 -0.06258 0.06390 0.01439 0.03076 -0.02074 437.15214 -993.18404 1747.91579 0.00563 0.00000 0.00000 0.00000 + C 4.49830 0.86622 0.94670 -0.01285 0.02090 -0.04248 101.40208 614.67506 -235.72991 0.00142 0.00000 0.00000 0.00000 +16 +time= 217.000 (fs) Energy= -92.31720 (Hartree) Temperature= 761.621 (Given Temp.= 882.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07613 3.58004 3.55322 0.04466 -0.03383 0.03510 -639.09137 732.77317 46.47653 -0.00294 0.00000 0.00000 0.00000 + C 0.82497 4.47119 4.47971 0.01674 0.03255 -0.06517 -1783.14650 -480.42240 122.74711 0.00347 0.00000 0.00000 0.00000 + C -0.06289 1.84192 1.74290 0.02890 -0.00953 0.02347 -613.93299 896.71757 -769.15448 0.00843 0.00000 0.00000 0.00000 + C 0.82829 2.72304 2.62864 0.00810 -0.02452 0.01859 -166.04825 645.41512 676.03355 -0.00032 0.00000 0.00000 0.00000 + C 1.74507 0.08536 1.75105 -0.00459 -0.05950 0.03502 1055.97270 -613.47493 224.53281 0.00023 0.00000 0.00000 0.00000 + C 2.67089 0.84494 2.66494 -0.04708 0.08331 -0.01864 -40.75372 -427.32914 -802.81060 0.00695 0.00000 0.00000 0.00000 + C 1.72648 1.79296 3.53237 0.02047 0.00559 -0.00000 49.48147 -707.35132 1106.76073 -0.00855 0.00000 0.00000 0.00000 + C 2.62724 2.76745 4.41629 -0.02446 -0.05902 0.00864 -573.36657 669.68624 -217.77375 0.00036 0.00000 0.00000 0.00000 + C 1.85023 1.72747 -0.02270 -0.02860 -0.00796 0.02399 -354.87771 -214.14858 -1031.25127 -0.00086 0.00000 0.00000 0.00000 + C 2.66396 2.62954 0.92807 -0.01782 0.01379 -0.06352 810.85787 -446.41562 645.28835 0.00539 0.00000 0.00000 0.00000 + C 1.81468 3.52543 1.78962 0.01423 0.02206 0.03581 218.39836 373.02313 1232.52633 0.00319 0.00000 0.00000 0.00000 + C 2.82759 4.40242 2.70190 -0.06824 0.01143 -0.01305 1330.63334 -26.47184 -1091.02189 -0.01650 0.00000 0.00000 0.00000 + C 3.54613 1.77910 1.74738 0.03665 -0.03712 0.05767 308.63178 210.66963 -833.08593 0.00155 0.00000 0.00000 0.00000 + C 4.47488 2.62724 2.66300 0.01581 0.01161 -0.00609 -167.24998 -437.63405 -611.11510 -0.00478 0.00000 0.00000 0.00000 + C 3.63980 -0.07158 0.08115 0.01356 0.04122 -0.04296 513.63216 -900.23481 1724.94726 0.00234 0.00000 0.00000 0.00000 + C 4.49880 0.87347 0.94246 -0.00790 0.01018 -0.02927 50.85942 725.19782 -423.09963 0.00204 0.00000 0.00000 0.00000 +16 +time= 218.000 (fs) Energy= -92.31152 (Hartree) Temperature= 745.956 (Given Temp.= 881.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08088 3.58621 3.55518 0.04241 -0.03979 0.03343 -474.97708 617.59112 196.16587 -0.00064 0.00000 0.00000 0.00000 + C 0.80718 4.46758 4.47824 0.03354 0.03509 -0.06279 -1779.38136 -361.35308 -147.02971 0.00204 0.00000 0.00000 0.00000 + C -0.06804 1.85082 1.73591 0.03213 -0.01247 0.02695 -515.28378 890.00916 -698.95497 0.01064 0.00000 0.00000 0.00000 + C 0.82691 2.72871 2.63644 0.00837 -0.02645 0.01914 -138.23378 566.18019 779.70173 -0.00163 0.00000 0.00000 0.00000 + C 1.75583 0.07649 1.75485 -0.02689 -0.04890 0.02577 1075.98338 -887.08548 380.53648 0.00047 0.00000 0.00000 0.00000 + C 2.66848 0.84401 2.65583 -0.03964 0.08272 -0.00809 -240.69314 -92.48923 -911.22665 0.00478 0.00000 0.00000 0.00000 + C 1.72785 1.78586 3.54385 0.01586 0.01406 -0.01634 137.42272 -710.31201 1148.21934 -0.00847 0.00000 0.00000 0.00000 + C 2.62026 2.77191 4.41440 -0.01806 -0.06642 0.01479 -697.91797 446.06041 -189.41766 0.00145 0.00000 0.00000 0.00000 + C 1.84535 1.72491 -0.03239 -0.02326 -0.01141 0.02734 -488.71948 -255.73007 -968.62681 -0.00088 0.00000 0.00000 0.00000 + C 2.67162 2.62549 0.93209 -0.03280 0.02026 -0.06737 765.98681 -405.07741 401.98702 0.00617 0.00000 0.00000 0.00000 + C 1.81755 3.53022 1.80392 0.01761 0.01940 0.02312 286.37824 479.80303 1429.50970 0.00203 0.00000 0.00000 0.00000 + C 2.83852 4.40263 2.69003 -0.07390 0.01263 0.00002 1092.84727 20.60729 -1186.66467 -0.01678 0.00000 0.00000 0.00000 + C 3.55087 1.77972 1.74117 0.03410 -0.03743 0.05781 474.42679 62.15072 -621.21299 0.00258 0.00000 0.00000 0.00000 + C 4.47381 2.62319 2.65640 0.02255 0.01101 0.00349 -107.02257 -405.14742 -659.50303 -0.00388 0.00000 0.00000 0.00000 + C 3.64570 -0.07918 0.09723 0.01088 0.04953 -0.06374 589.80847 -760.31511 1608.59179 -0.00099 0.00000 0.00000 0.00000 + C 4.49900 0.88142 0.93684 -0.00258 -0.00163 -0.01373 19.37547 795.10788 -562.07546 0.00310 0.00000 0.00000 0.00000 +16 +time= 219.000 (fs) Energy= -92.30555 (Hartree) Temperature= 723.465 (Given Temp.= 880.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08403 3.59095 3.55863 0.03664 -0.04250 0.02752 -314.45677 473.39790 344.52738 0.00141 0.00000 0.00000 0.00000 + C 0.79012 4.46531 4.47406 0.04954 0.03592 -0.05673 -1705.91011 -227.30675 -417.11022 0.00043 0.00000 0.00000 0.00000 + C -0.07204 1.85954 1.72979 0.03369 -0.01561 0.02884 -399.62451 871.28870 -611.98602 0.01276 0.00000 0.00000 0.00000 + C 0.82583 2.73347 2.64534 0.00929 -0.02761 0.01961 -108.30583 476.26157 890.08824 -0.00307 0.00000 0.00000 0.00000 + C 1.76587 0.06522 1.75989 -0.04831 -0.03633 0.01526 1003.58544 -1126.93816 503.64531 0.00104 0.00000 0.00000 0.00000 + C 2.66431 0.84654 2.64603 -0.02897 0.07696 0.00490 -416.96003 252.43816 -979.94276 0.00238 0.00000 0.00000 0.00000 + C 1.72995 1.77908 3.55508 0.01074 0.02287 -0.03237 209.39488 -678.15491 1123.15033 -0.00817 0.00000 0.00000 0.00000 + C 2.61225 2.77374 4.41306 -0.00870 -0.07079 0.01984 -800.68759 183.14815 -134.25706 0.00225 0.00000 0.00000 0.00000 + C 1.83929 1.72178 -0.04129 -0.01766 -0.01351 0.02913 -605.39787 -313.60101 -890.25335 -0.00089 0.00000 0.00000 0.00000 + C 2.67818 2.62214 0.93343 -0.04423 0.02468 -0.06612 656.88922 -335.17349 133.48676 0.00685 0.00000 0.00000 0.00000 + C 1.82126 3.53602 1.81973 0.01922 0.01573 0.00835 371.40252 579.73886 1581.41730 0.00040 0.00000 0.00000 0.00000 + C 2.84675 4.40337 2.67771 -0.07703 0.01413 0.01277 823.00071 74.56524 -1231.72687 -0.01638 0.00000 0.00000 0.00000 + C 3.55724 1.77879 1.73716 0.02846 -0.03448 0.05381 636.07927 -93.21924 -401.25691 0.00355 0.00000 0.00000 0.00000 + C 4.47365 2.61945 2.64970 0.02865 0.00973 0.01369 -16.17520 -374.25274 -669.87615 -0.00289 0.00000 0.00000 0.00000 + C 3.65228 -0.08499 0.11125 0.00617 0.05489 -0.08155 658.02927 -580.64178 1401.35063 -0.00422 0.00000 0.00000 0.00000 + C 4.49909 0.88960 0.93043 0.00271 -0.01393 0.00298 9.13661 818.44948 -641.25662 0.00455 0.00000 0.00000 0.00000 +16 +time= 220.000 (fs) Energy= -92.29968 (Hartree) Temperature= 699.134 (Given Temp.= 879.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08575 3.59407 3.56336 0.02801 -0.04211 0.01805 -172.29864 312.63379 473.92728 0.00339 0.00000 0.00000 0.00000 + C 0.77448 4.46446 4.46734 0.06378 0.03528 -0.04761 -1563.49685 -84.77315 -672.43592 -0.00135 0.00000 0.00000 0.00000 + C -0.07477 1.86793 1.72465 0.03373 -0.01901 0.02935 -273.23534 839.32520 -514.21964 0.01453 0.00000 0.00000 0.00000 + C 0.82510 2.73725 2.65541 0.01080 -0.02791 0.01960 -73.39823 378.35140 1007.36087 -0.00464 0.00000 0.00000 0.00000 + C 1.77426 0.05199 1.76577 -0.06678 -0.02257 0.00460 838.95097 -1323.92205 587.55285 0.00198 0.00000 0.00000 0.00000 + C 2.65876 0.85240 2.63606 -0.01642 0.06650 0.01890 -555.32301 586.61369 -997.38431 -0.00017 0.00000 0.00000 0.00000 + C 1.73257 1.77300 3.56539 0.00534 0.03137 -0.04692 262.75651 -608.18433 1030.43088 -0.00765 0.00000 0.00000 0.00000 + C 2.60356 2.77266 4.41250 0.00315 -0.07151 0.02319 -868.57499 -108.15073 -55.83734 0.00292 0.00000 0.00000 0.00000 + C 1.83226 1.71795 -0.04931 -0.01188 -0.01410 0.02964 -703.44804 -382.78186 -802.09609 -0.00094 0.00000 0.00000 0.00000 + C 2.68314 2.61969 0.93203 -0.05143 0.02655 -0.06005 495.93392 -244.20984 -139.98375 0.00724 0.00000 0.00000 0.00000 + C 1.82593 3.54271 1.83651 0.01871 0.01092 -0.00765 466.80802 668.55726 1678.13749 -0.00150 0.00000 0.00000 0.00000 + C 2.85205 4.40474 2.66546 -0.07737 0.01592 0.02485 530.29373 136.97226 -1225.77535 -0.01514 0.00000 0.00000 0.00000 + C 3.56504 1.77637 1.73526 0.01990 -0.02840 0.04624 780.71652 -242.22286 -190.02661 0.00438 0.00000 0.00000 0.00000 + C 4.47469 2.61597 2.64332 0.03327 0.00795 0.02375 103.88017 -347.82245 -638.19182 -0.00179 0.00000 0.00000 0.00000 + C 3.65938 -0.08871 0.12237 -0.00051 0.05710 -0.09528 709.59243 -371.89474 1112.15900 -0.00757 0.00000 0.00000 0.00000 + C 4.49930 0.89752 0.92389 0.00776 -0.02598 0.01954 20.84283 791.50843 -653.61754 0.00631 0.00000 0.00000 0.00000 +16 +time= 221.000 (fs) Energy= -92.29434 (Hartree) Temperature= 678.478 (Given Temp.= 878.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08636 3.59555 3.56905 0.01753 -0.03898 0.00617 -61.05453 147.51543 568.83808 0.00555 0.00000 0.00000 0.00000 + C 0.76092 4.46507 4.45834 0.07548 0.03325 -0.03620 -1356.83879 60.64176 -900.03352 -0.00339 0.00000 0.00000 0.00000 + C -0.07619 1.87585 1.72054 0.03259 -0.02267 0.02894 -141.88483 792.56933 -410.97154 0.01570 0.00000 0.00000 0.00000 + C 0.82479 2.74001 2.66671 0.01278 -0.02739 0.01868 -30.77365 275.70351 1130.08938 -0.00630 0.00000 0.00000 0.00000 + C 1.78017 0.03727 1.77207 -0.08056 -0.00809 -0.00545 590.72639 -1471.81091 630.29311 0.00341 0.00000 0.00000 0.00000 + C 2.65229 0.86131 2.62648 -0.00354 0.05202 0.03218 -646.69534 890.37150 -957.46482 -0.00300 0.00000 0.00000 0.00000 + C 1.73553 1.76800 3.57412 -0.00008 0.03884 -0.05890 295.73155 -500.13090 873.55829 -0.00689 0.00000 0.00000 0.00000 + C 2.59466 2.76852 4.41290 0.01668 -0.06834 0.02462 -889.91312 -414.00963 39.66996 0.00353 0.00000 0.00000 0.00000 + C 1.82444 1.71337 -0.05640 -0.00593 -0.01310 0.02939 -781.57484 -457.46278 -709.09158 -0.00090 0.00000 0.00000 0.00000 + C 2.68613 2.61827 0.92804 -0.05418 0.02591 -0.04989 298.80031 -141.96686 -398.84494 0.00709 0.00000 0.00000 0.00000 + C 1.83157 3.55012 1.85364 0.01595 0.00495 -0.02393 564.27024 741.24104 1712.65852 -0.00319 0.00000 0.00000 0.00000 + C 2.85430 4.40684 2.65376 -0.07473 0.01794 0.03589 225.14377 209.55925 -1169.86139 -0.01307 0.00000 0.00000 0.00000 + C 3.57400 1.77265 1.73523 0.00908 -0.01958 0.03593 895.71427 -371.62322 -2.67508 0.00511 0.00000 0.00000 0.00000 + C 4.47717 2.61269 2.63769 0.03568 0.00593 0.03291 248.30937 -328.13453 -563.50953 -0.00065 0.00000 0.00000 0.00000 + C 3.66673 -0.09017 0.12992 -0.00878 0.05619 -0.10432 735.67293 -145.93176 754.62710 -0.01108 0.00000 0.00000 0.00000 + C 4.49984 0.90465 0.91792 0.01235 -0.03706 0.03449 54.36629 713.46879 -597.28202 0.00807 0.00000 0.00000 0.00000 +16 +time= 222.000 (fs) Energy= -92.28990 (Hartree) Temperature= 667.284 (Given Temp.= 877.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08626 3.59544 3.57523 0.00645 -0.03358 -0.00669 10.30926 -10.86180 617.98195 0.00795 0.00000 0.00000 0.00000 + C 0.74998 4.46710 4.44744 0.08402 0.02967 -0.02319 -1093.90453 203.44423 -1089.63284 -0.00556 0.00000 0.00000 0.00000 + C -0.07629 1.88315 1.71748 0.03066 -0.02654 0.02793 -10.25477 729.33910 -305.80914 0.01599 0.00000 0.00000 0.00000 + C 0.82501 2.74172 2.67926 0.01501 -0.02594 0.01641 21.82225 171.44601 1254.92561 -0.00803 0.00000 0.00000 0.00000 + C 1.78292 0.02161 1.77840 -0.08840 0.00680 -0.01449 274.89143 -1566.00473 632.89219 0.00521 0.00000 0.00000 0.00000 + C 2.64541 0.87277 2.61787 0.00812 0.03449 0.04323 -688.12193 1146.26047 -860.94330 -0.00610 0.00000 0.00000 0.00000 + C 1.73860 1.76443 3.58073 -0.00548 0.04463 -0.06715 307.36824 -356.66607 660.59379 -0.00583 0.00000 0.00000 0.00000 + C 2.58610 2.76133 4.41435 0.03062 -0.06138 0.02414 -855.98701 -719.17840 145.02485 0.00431 0.00000 0.00000 0.00000 + C 1.81606 1.70806 -0.06255 0.00027 -0.01045 0.02865 -838.58478 -531.34964 -614.18914 -0.00066 0.00000 0.00000 0.00000 + C 2.68696 2.61789 0.92178 -0.05297 0.02308 -0.03665 82.33670 -38.39793 -625.75027 0.00618 0.00000 0.00000 0.00000 + C 1.83812 3.55804 1.87045 0.01083 -0.00226 -0.03987 654.53434 792.42874 1681.51041 -0.00442 0.00000 0.00000 0.00000 + C 2.85349 4.40977 2.64309 -0.06914 0.01993 0.04579 -81.03581 293.86099 -1066.36314 -0.01023 0.00000 0.00000 0.00000 + C 3.58371 1.76796 1.73671 -0.00289 -0.00896 0.02407 970.52694 -469.34881 148.65391 0.00576 0.00000 0.00000 0.00000 + C 4.48126 2.60952 2.63321 0.03500 0.00386 0.04054 408.90397 -316.47681 -447.80871 0.00056 0.00000 0.00000 0.00000 + C 3.67402 -0.08931 0.13337 -0.01794 0.05255 -0.10851 728.58844 85.19963 345.19516 -0.01472 0.00000 0.00000 0.00000 + C 4.50093 0.91052 0.91316 0.01641 -0.04640 0.04657 108.60724 586.30502 -476.28134 0.00957 0.00000 0.00000 0.00000 +16 +time= 223.000 (fs) Energy= -92.28664 (Hartree) Temperature= 671.033 (Given Temp.= 876.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08588 3.59391 3.58139 -0.00402 -0.02626 -0.01911 37.81853 -152.91941 615.43185 0.01051 0.00000 0.00000 0.00000 + C 0.74212 4.47047 4.43511 0.08890 0.02423 -0.00929 -785.22710 337.34407 -1233.38041 -0.00775 0.00000 0.00000 0.00000 + C -0.07511 1.88963 1.71548 0.02837 -0.03051 0.02675 118.59388 647.98854 -200.95206 0.01521 0.00000 0.00000 0.00000 + C 0.82587 2.74242 2.69303 0.01725 -0.02356 0.01242 85.95820 69.24971 1376.57974 -0.00971 0.00000 0.00000 0.00000 + C 1.78205 0.00558 1.78438 -0.08969 0.02178 -0.02245 -86.90261 -1602.79824 598.04769 0.00700 0.00000 0.00000 0.00000 + C 2.63858 0.88617 2.61073 0.01739 0.01515 0.05076 -682.81410 1340.02551 -714.76200 -0.00913 0.00000 0.00000 0.00000 + C 1.74157 1.76260 3.58477 -0.01061 0.04797 -0.07079 296.95356 -183.09857 404.60665 -0.00445 0.00000 0.00000 0.00000 + C 2.57848 2.75125 4.41687 0.04367 -0.05090 0.02201 -762.75161 -1008.28774 252.79569 0.00552 0.00000 0.00000 0.00000 + C 1.80733 1.70208 -0.06774 0.00678 -0.00621 0.02778 -872.75324 -597.59067 -519.17992 -0.00021 0.00000 0.00000 0.00000 + C 2.68558 2.61847 0.91371 -0.04849 0.01874 -0.02157 -137.95062 57.55899 -806.89927 0.00454 0.00000 0.00000 0.00000 + C 1.84539 3.56621 1.88629 0.00341 -0.01064 -0.05469 727.51575 816.23529 1583.46833 -0.00521 0.00000 0.00000 0.00000 + C 2.84973 4.41368 2.63391 -0.06075 0.02163 0.05434 -376.43844 390.43966 -917.96374 -0.00668 0.00000 0.00000 0.00000 + C 3.59369 1.76269 1.73928 -0.01478 0.00242 0.01208 998.85660 -526.69214 256.29680 0.00623 0.00000 0.00000 0.00000 + C 4.48700 2.60639 2.63025 0.03071 0.00192 0.04600 573.63972 -313.33776 -295.64568 0.00200 0.00000 0.00000 0.00000 + C 3.68085 -0.08621 0.13238 -0.02719 0.04688 -0.10788 683.23721 310.72783 -98.58382 -0.01843 0.00000 0.00000 0.00000 + C 4.50275 0.91467 0.91016 0.01986 -0.05335 0.05463 182.26427 415.15494 -299.85986 0.01055 0.00000 0.00000 0.00000 +16 +time= 224.000 (fs) Energy= -92.28472 (Hartree) Temperature= 694.196 (Given Temp.= 875.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08566 3.59121 3.58700 -0.01275 -0.01729 -0.02991 22.26479 -270.20116 560.87766 0.01324 0.00000 0.00000 0.00000 + C 0.73769 4.47502 4.42185 0.08974 0.01666 0.00472 -443.72483 454.35232 -1325.85775 -0.00981 0.00000 0.00000 0.00000 + C -0.07267 1.89510 1.71451 0.02621 -0.03446 0.02576 243.27171 547.13789 -96.86171 0.01340 0.00000 0.00000 0.00000 + C 0.82749 2.74215 2.70791 0.01911 -0.02029 0.00639 162.28196 -27.10631 1487.89477 -0.01111 0.00000 0.00000 0.00000 + C 1.77735 -0.01021 1.78966 -0.08433 0.03647 -0.02951 -469.63148 -1579.44036 528.63803 0.00826 0.00000 0.00000 0.00000 + C 2.63219 0.90079 2.60541 0.02360 -0.00480 0.05427 -638.92695 1461.73356 -531.32193 -0.01173 0.00000 0.00000 0.00000 + C 1.74422 1.76272 3.58600 -0.01525 0.04835 -0.06909 264.67277 11.81389 122.77129 -0.00286 0.00000 0.00000 0.00000 + C 2.57236 2.73858 4.42044 0.05452 -0.03741 0.01838 -611.29552 -1266.37729 356.32803 0.00731 0.00000 0.00000 0.00000 + C 1.79851 1.69559 -0.07198 0.01365 -0.00049 0.02703 -881.79326 -649.28291 -424.42841 0.00037 0.00000 0.00000 0.00000 + C 2.68209 2.61986 0.90438 -0.04165 0.01356 -0.00586 -348.87039 139.38037 -932.91414 0.00211 0.00000 0.00000 0.00000 + C 1.85312 3.57427 1.90049 -0.00587 -0.01984 -0.06774 772.93841 806.55288 1420.22246 -0.00552 0.00000 0.00000 0.00000 + C 2.84323 4.41867 2.62663 -0.04980 0.02267 0.06118 -649.37806 498.73352 -728.14049 -0.00264 0.00000 0.00000 0.00000 + C 3.60348 1.75730 1.74246 -0.02556 0.01329 0.00119 979.12667 -538.91996 318.06747 0.00649 0.00000 0.00000 0.00000 + C 4.49428 2.60321 2.62911 0.02252 0.00027 0.04893 727.77973 -318.49734 -114.32214 0.00380 0.00000 0.00000 0.00000 + C 3.68683 -0.08098 0.12679 -0.03562 0.03986 -0.10265 597.52393 522.25932 -558.68296 -0.02213 0.00000 0.00000 0.00000 + C 4.50549 0.91675 0.90934 0.02256 -0.05752 0.05798 273.76052 207.86160 -82.27018 0.01082 0.00000 0.00000 0.00000 +16 +time= 225.000 (fs) Energy= -92.28403 (Hartree) Temperature= 738.739 (Given Temp.= 874.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08597 3.58766 3.59158 -0.01902 -0.00698 -0.03804 -30.90139 -354.85832 458.83906 0.01610 0.00000 0.00000 0.00000 + C 0.73684 4.48047 4.40821 0.08615 0.00682 0.01832 -84.31610 544.94879 -1364.35001 -0.01171 0.00000 0.00000 0.00000 + C -0.06903 1.89936 1.71458 0.02453 -0.03809 0.02521 364.41752 425.78056 7.43255 0.01069 0.00000 0.00000 0.00000 + C 0.82999 2.74101 2.72371 0.02022 -0.01612 -0.00181 249.87036 -113.77158 1579.87346 -0.01196 0.00000 0.00000 0.00000 + C 1.76888 -0.02516 1.79393 -0.07268 0.05029 -0.03588 -846.83173 -1494.38238 426.84746 0.00855 0.00000 0.00000 0.00000 + C 2.62652 0.91584 2.60216 0.02671 -0.02413 0.05368 -567.51576 1505.82259 -325.60114 -0.01366 0.00000 0.00000 0.00000 + C 1.74634 1.76489 3.58436 -0.01872 0.04545 -0.06176 211.55217 216.88832 -164.05739 -0.00112 0.00000 0.00000 0.00000 + C 2.56828 2.72379 4.42493 0.06207 -0.02146 0.01340 -408.04727 -1479.72608 449.33558 0.00970 0.00000 0.00000 0.00000 + C 1.78988 1.68880 -0.07527 0.02081 0.00663 0.02661 -863.09650 -679.59177 -329.11539 0.00119 0.00000 0.00000 0.00000 + C 2.67668 2.62189 0.89439 -0.03314 0.00818 0.00939 -540.43214 203.04805 -998.87669 -0.00102 0.00000 0.00000 0.00000 + C 1.86094 3.58186 1.91245 -0.01637 -0.02940 -0.07851 781.75571 758.34609 1196.00667 -0.00549 0.00000 0.00000 0.00000 + C 2.83435 4.42483 2.62162 -0.03701 0.02272 0.06589 -888.55969 616.64093 -501.85701 0.00163 0.00000 0.00000 0.00000 + C 3.61262 1.75224 1.74583 -0.03435 0.02274 -0.00759 913.79780 -506.13588 336.77887 0.00659 0.00000 0.00000 0.00000 + C 4.50282 2.59990 2.62998 0.01050 -0.00086 0.04900 854.56728 -331.07777 87.11690 0.00594 0.00000 0.00000 0.00000 + C 3.69156 -0.07385 0.11662 -0.04247 0.03202 -0.09300 472.94929 713.85337 -1017.18531 -0.02560 0.00000 0.00000 0.00000 + C 4.50930 0.91649 0.91093 0.02411 -0.05872 0.05627 380.79045 -25.78490 158.81238 0.01018 0.00000 0.00000 0.00000 +16 +time= 226.000 (fs) Energy= -92.28409 (Hartree) Temperature= 802.623 (Given Temp.= 873.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08710 3.58366 3.59477 -0.02247 0.00428 -0.04321 -113.02047 -399.93207 318.18154 0.01891 0.00000 0.00000 0.00000 + C 0.73960 4.48645 4.39473 0.07794 -0.00516 0.03114 275.71723 598.28450 -1348.03816 -0.01326 0.00000 0.00000 0.00000 + C -0.06419 1.90220 1.71572 0.02353 -0.04113 0.02517 483.96379 284.00420 114.02228 0.00739 0.00000 0.00000 0.00000 + C 0.83345 2.73914 2.74013 0.02011 -0.01111 -0.01217 346.09912 -186.75770 1642.33841 -0.01224 0.00000 0.00000 0.00000 + C 1.75696 -0.03864 1.79687 -0.05562 0.06230 -0.04157 -1192.13625 -1348.18961 293.91781 0.00760 0.00000 0.00000 0.00000 + C 2.62171 0.93056 2.60102 0.02706 -0.04176 0.04927 -480.26738 1471.18430 -113.54942 -0.01485 0.00000 0.00000 0.00000 + C 1.74775 1.76907 3.58003 -0.02036 0.03919 -0.04887 141.50967 418.91500 -432.72977 0.00069 0.00000 0.00000 0.00000 + C 2.56664 2.70742 4.43019 0.06557 -0.00352 0.00704 -164.25069 -1636.13616 525.66825 0.01256 0.00000 0.00000 0.00000 + C 1.78174 1.68198 -0.07759 0.02826 0.01482 0.02670 -813.96176 -681.62372 -231.60571 0.00230 0.00000 0.00000 0.00000 + C 2.66963 2.62436 0.88435 -0.02375 0.00317 0.02329 -704.92783 246.91604 -1004.02530 -0.00453 0.00000 0.00000 0.00000 + C 1.86841 3.58854 1.92162 -0.02714 -0.03855 -0.08642 747.05685 668.13814 917.17563 -0.00528 0.00000 0.00000 0.00000 + C 2.82350 4.43224 2.61915 -0.02309 0.02126 0.06782 -1084.92900 740.41124 -246.02300 0.00582 0.00000 0.00000 0.00000 + C 3.62071 1.74792 1.74902 -0.04080 0.02995 -0.01365 808.98614 -432.34214 319.39468 0.00659 0.00000 0.00000 0.00000 + C 4.51219 2.59640 2.63296 -0.00479 -0.00122 0.04612 936.66534 -349.23047 297.77755 0.00833 0.00000 0.00000 0.00000 + C 3.69470 -0.06503 0.10206 -0.04712 0.02369 -0.07892 314.18596 881.23596 -1455.90589 -0.02861 0.00000 0.00000 0.00000 + C 4.51429 0.91374 0.91496 0.02391 -0.05698 0.04964 499.30929 -274.87751 403.40111 0.00858 0.00000 0.00000 0.00000 +16 +time= 227.000 (fs) Energy= -92.28417 (Hartree) Temperature= 878.836 (Given Temp.= 872.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08923 3.57966 3.59626 -0.02312 0.01576 -0.04536 -213.40256 -399.59905 149.45589 0.02145 0.00000 0.00000 0.00000 + C 0.74577 4.49248 4.38195 0.06546 -0.01876 0.04290 617.25740 603.56376 -1277.35277 -0.01447 0.00000 0.00000 0.00000 + C -0.05814 1.90343 1.71797 0.02319 -0.04309 0.02563 604.86040 123.08356 225.20015 0.00399 0.00000 0.00000 0.00000 + C 0.83791 2.73672 2.75677 0.01843 -0.00538 -0.02459 446.36326 -241.91974 1664.34461 -0.01207 0.00000 0.00000 0.00000 + C 1.74215 -0.05009 1.79818 -0.03442 0.07157 -0.04639 -1481.19824 -1145.24238 131.01951 0.00560 0.00000 0.00000 0.00000 + C 2.61784 0.94417 2.60191 0.02522 -0.05665 0.04161 -387.77579 1361.00242 89.27113 -0.01539 0.00000 0.00000 0.00000 + C 1.74837 1.77511 3.57344 -0.01921 0.02977 -0.03097 61.47864 603.63601 -659.13844 0.00259 0.00000 0.00000 0.00000 + C 2.56769 2.69018 4.43597 0.06474 0.01563 -0.00069 105.24618 -1724.36485 578.69087 0.01554 0.00000 0.00000 0.00000 + C 1.77443 1.67549 -0.07888 0.03569 0.02380 0.02735 -731.43073 -649.42585 -129.50262 0.00374 0.00000 0.00000 0.00000 + C 2.66126 2.62708 0.87484 -0.01381 -0.00118 0.03522 -837.34971 271.61701 -951.05127 -0.00805 0.00000 0.00000 0.00000 + C 1.87507 3.59389 1.92755 -0.03693 -0.04634 -0.09075 665.58445 535.40509 592.70577 -0.00503 0.00000 0.00000 0.00000 + C 2.81118 4.44087 2.61945 -0.00896 0.01784 0.06627 -1231.62926 863.77291 29.26021 0.00966 0.00000 0.00000 0.00000 + C 3.62744 1.74467 1.75178 -0.04473 0.03430 -0.01677 672.52293 -324.95280 275.68484 0.00658 0.00000 0.00000 0.00000 + C 4.52177 2.59270 2.63801 -0.02225 -0.00035 0.04019 958.20597 -369.86567 505.74504 0.01075 0.00000 0.00000 0.00000 + C 3.69599 -0.05482 0.08351 -0.04936 0.01500 -0.06076 128.78040 1021.21261 -1855.34611 -0.03098 0.00000 0.00000 0.00000 + C 4.52051 0.90846 0.92127 0.02143 -0.05243 0.03848 622.48668 -527.92301 631.01319 0.00609 0.00000 0.00000 0.00000 +16 +time= 228.000 (fs) Energy= -92.28338 (Hartree) Temperature= 956.415 (Given Temp.= 871.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09244 3.57616 3.59590 -0.02137 0.02654 -0.04476 -321.08896 -350.79096 -35.94188 0.02342 0.00000 0.00000 0.00000 + C 0.75499 4.49800 4.37042 0.04934 -0.03296 0.05342 921.36233 551.52689 -1153.79756 -0.01530 0.00000 0.00000 0.00000 + C -0.05084 1.90289 1.72141 0.02330 -0.04373 0.02646 729.73619 -53.41266 343.32631 0.00129 0.00000 0.00000 0.00000 + C 0.84335 2.73397 2.77312 0.01487 0.00092 -0.03877 543.99695 -275.41230 1634.85431 -0.01172 0.00000 0.00000 0.00000 + C 1.72521 -0.05903 1.79759 -0.01091 0.07723 -0.04973 -1693.69507 -894.03802 -59.57821 0.00295 0.00000 0.00000 0.00000 + C 2.61485 0.95599 2.60460 0.02170 -0.06802 0.03137 -298.97271 1182.85931 268.84237 -0.01541 0.00000 0.00000 0.00000 + C 1.74819 1.78268 3.56524 -0.01454 0.01757 -0.00918 -17.32088 756.76210 -820.05292 0.00473 0.00000 0.00000 0.00000 + C 2.57153 2.67282 4.44199 0.05970 0.03506 -0.00960 383.28532 -1735.69505 601.44165 0.01795 0.00000 0.00000 0.00000 + C 1.76829 1.66971 -0.07908 0.04273 0.03324 0.02871 -613.79641 -577.87096 -20.05731 0.00539 0.00000 0.00000 0.00000 + C 2.65192 2.62986 0.86639 -0.00367 -0.00460 0.04474 -933.76103 278.98747 -845.28367 -0.01123 0.00000 0.00000 0.00000 + C 1.88046 3.59753 1.92990 -0.04452 -0.05180 -0.09087 539.04544 363.69709 235.33870 -0.00483 0.00000 0.00000 0.00000 + C 2.79793 4.45066 2.62255 0.00445 0.01199 0.06054 -1325.24539 978.17374 310.36235 0.01266 0.00000 0.00000 0.00000 + C 3.63257 1.74273 1.75395 -0.04618 0.03548 -0.01699 513.29251 -194.43214 216.82361 0.00673 0.00000 0.00000 0.00000 + C 4.53084 2.58883 2.64499 -0.04056 0.00225 0.03105 906.88150 -387.85576 698.03588 0.01272 0.00000 0.00000 0.00000 + C 3.69524 -0.04351 0.06155 -0.04906 0.00595 -0.03894 -74.44489 1130.67828 -2196.00146 -0.03242 0.00000 0.00000 0.00000 + C 4.52792 0.90073 0.92949 0.01604 -0.04522 0.02360 740.72510 -773.17702 821.68782 0.00307 0.00000 0.00000 0.00000 +16 +time= 229.000 (fs) Energy= -92.28095 (Hartree) Temperature= 1022.802 (Given Temp.= 870.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09670 3.57361 3.59363 -0.01785 0.03554 -0.04185 -426.09633 -254.24692 -227.03182 0.02451 0.00000 0.00000 0.00000 + C 0.76669 4.50237 4.36062 0.03072 -0.04663 0.06257 1170.67320 436.82726 -979.73643 -0.01563 0.00000 0.00000 0.00000 + C -0.04224 1.90049 1.72611 0.02351 -0.04260 0.02726 860.41307 -240.58565 470.20098 -0.00036 0.00000 0.00000 0.00000 + C 0.84966 2.73113 2.78856 0.00928 0.00749 -0.05398 630.78395 -283.78205 1543.64068 -0.01134 0.00000 0.00000 0.00000 + C 1.70706 -0.06511 1.79486 0.01326 0.07861 -0.05082 -1815.71969 -607.46876 -272.72200 -0.00001 0.00000 0.00000 0.00000 + C 2.61264 0.96548 2.60873 0.01698 -0.07540 0.01940 -220.93167 948.13348 413.13663 -0.01496 0.00000 0.00000 0.00000 + C 1.74739 1.79133 3.55628 -0.00612 0.00311 0.01496 -79.91632 864.81176 -895.73315 0.00721 0.00000 0.00000 0.00000 + C 2.57805 2.65618 4.44786 0.05110 0.05365 -0.01923 652.38783 -1664.90646 587.40310 0.01934 0.00000 0.00000 0.00000 + C 1.76368 1.66508 -0.07808 0.04869 0.04262 0.03080 -460.91380 -463.14071 100.13563 0.00702 0.00000 0.00000 0.00000 + C 2.64201 2.63258 0.85945 0.00651 -0.00703 0.05153 -991.25916 272.00764 -694.14208 -0.01384 0.00000 0.00000 0.00000 + C 1.88420 3.59914 1.92852 -0.04899 -0.05430 -0.08620 374.56728 161.01971 -138.51026 -0.00483 0.00000 0.00000 0.00000 + C 2.78427 4.46138 2.62835 0.01632 0.00362 0.05023 -1365.91173 1072.51612 579.79726 0.01447 0.00000 0.00000 0.00000 + C 3.63598 1.74219 1.75549 -0.04542 0.03342 -0.01460 340.64335 -53.12009 154.42201 0.00707 0.00000 0.00000 0.00000 + C 4.53859 2.58487 2.65360 -0.05809 0.00699 0.01866 775.54840 -395.61001 860.12506 0.01380 0.00000 0.00000 0.00000 + C 3.69239 -0.03145 0.03696 -0.04646 -0.00366 -0.01408 -285.49623 1206.30792 -2458.81449 -0.03255 0.00000 0.00000 0.00000 + C 4.53633 0.89074 0.93907 0.00743 -0.03538 0.00595 841.22786 -998.76326 957.82888 0.00010 0.00000 0.00000 0.00000 +16 +time= 230.000 (fs) Energy= -92.27641 (Hartree) Temperature= 1067.273 (Given Temp.= 869.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10191 3.57246 3.58949 -0.01308 0.04181 -0.03700 -520.45942 -115.25435 -413.99158 0.02429 0.00000 0.00000 0.00000 + C 0.78021 4.50496 4.35303 0.01108 -0.05828 0.07003 1351.68196 258.97490 -758.54326 -0.01522 0.00000 0.00000 0.00000 + C -0.03227 1.89618 1.73217 0.02320 -0.03957 0.02754 997.31807 -431.15997 605.88187 -0.00097 0.00000 0.00000 0.00000 + C 0.85663 2.72848 2.80239 0.00179 0.01414 -0.06941 697.46171 -264.60223 1383.18983 -0.01096 0.00000 0.00000 0.00000 + C 1.68866 -0.06813 1.78986 0.03660 0.07545 -0.04887 -1839.67782 -301.99637 -499.58608 -0.00335 0.00000 0.00000 0.00000 + C 2.61105 0.97219 2.61387 0.01150 -0.07836 0.00644 -159.11562 671.18872 513.08296 -0.01383 0.00000 0.00000 0.00000 + C 1.74630 1.80049 3.54756 0.00576 -0.01286 0.03960 -109.52445 915.90976 -872.01479 0.00986 0.00000 0.00000 0.00000 + C 2.58702 2.64106 4.45318 0.04001 0.07024 -0.02888 896.74554 -1511.37190 531.80551 0.02003 0.00000 0.00000 0.00000 + C 1.76092 1.66204 -0.07574 0.05275 0.05141 0.03358 -275.67591 -303.41293 234.49789 0.00825 0.00000 0.00000 0.00000 + C 2.63194 2.63513 0.85438 0.01661 -0.00848 0.05543 -1007.51106 254.22693 -507.06990 -0.01565 0.00000 0.00000 0.00000 + C 1.88604 3.59852 1.92343 -0.04993 -0.05356 -0.07650 183.77490 -61.36584 -508.97954 -0.00501 0.00000 0.00000 0.00000 + C 2.77070 4.47273 2.63652 0.02624 -0.00696 0.03538 -1357.17788 1134.91655 817.35792 0.01485 0.00000 0.00000 0.00000 + C 3.63761 1.74305 1.75648 -0.04282 0.02825 -0.01013 163.45260 85.73085 99.34552 0.00734 0.00000 0.00000 0.00000 + C 4.54423 2.58104 2.66336 -0.07338 0.01388 0.00328 563.93217 -383.46136 976.59561 0.01417 0.00000 0.00000 0.00000 + C 3.68744 -0.01901 0.01070 -0.04164 -0.01377 0.01276 -494.56661 1243.80909 -2626.46840 -0.03120 0.00000 0.00000 0.00000 + C 4.54543 0.87882 0.94931 -0.00436 -0.02298 -0.01331 909.34182 -1192.13187 1024.89645 -0.00259 0.00000 0.00000 0.00000 +16 +time= 231.000 (fs) Energy= -92.26994 (Hartree) Temperature= 1084.896 (Given Temp.= 868.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10789 3.57302 3.58361 -0.00760 0.04465 -0.03059 -598.19344 56.29095 -588.07529 0.02267 0.00000 0.00000 0.00000 + C 0.79478 4.50520 4.34808 -0.00816 -0.06669 0.07528 1456.53666 23.87347 -495.37766 -0.01426 0.00000 0.00000 0.00000 + C -0.02089 1.89001 1.73965 0.02172 -0.03454 0.02682 1138.12941 -616.91064 748.27585 -0.00096 0.00000 0.00000 0.00000 + C 0.86398 2.72632 2.81388 -0.00698 0.02020 -0.08391 734.92535 -216.36905 1149.56901 -0.01062 0.00000 0.00000 0.00000 + C 1.67102 -0.06809 1.78259 0.05789 0.06784 -0.04347 -1764.32807 3.56272 -727.46428 -0.00690 0.00000 0.00000 0.00000 + C 2.60987 0.97588 2.61949 0.00551 -0.07690 -0.00658 -117.49770 369.03025 562.36635 -0.01191 0.00000 0.00000 0.00000 + C 1.74540 1.80949 3.54014 0.01987 -0.02924 0.06255 -90.00237 900.92067 -742.27683 0.01249 0.00000 0.00000 0.00000 + C 2.59806 2.62826 4.45751 0.02782 0.08383 -0.03746 1104.22175 -1279.82371 432.72518 0.02054 0.00000 0.00000 0.00000 + C 1.76027 1.66105 -0.07187 0.05378 0.05892 0.03683 -64.82232 -99.42642 386.42224 0.00874 0.00000 0.00000 0.00000 + C 2.62213 2.63742 0.85143 0.02635 -0.00894 0.05627 -980.80448 229.24639 -294.76887 -0.01640 0.00000 0.00000 0.00000 + C 1.88585 3.59562 1.91489 -0.04753 -0.04987 -0.06193 -19.26323 -290.32101 -853.97058 -0.00531 0.00000 0.00000 0.00000 + C 2.75765 4.48427 2.64654 0.03420 -0.01887 0.01672 -1304.82892 1154.26503 1001.96156 0.01392 0.00000 0.00000 0.00000 + C 3.63751 1.74514 1.75709 -0.03884 0.02036 -0.00422 -10.43438 208.63751 60.85801 0.00711 0.00000 0.00000 0.00000 + C 4.54701 2.57762 2.67369 -0.08513 0.02247 -0.01444 278.17758 -341.45226 1032.49096 0.01420 0.00000 0.00000 0.00000 + C 3.68052 -0.00662 -0.01616 -0.03476 -0.02415 0.04026 -691.80179 1239.06789 -2685.54944 -0.02852 0.00000 0.00000 0.00000 + C 4.55473 0.86541 0.95944 -0.01850 -0.00842 -0.03289 929.98594 -1340.59180 1012.81377 -0.00481 0.00000 0.00000 0.00000 +16 +time= 232.000 (fs) Energy= -92.26246 (Hartree) Temperature= 1080.283 (Given Temp.= 867.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11444 3.57549 3.57619 -0.00153 0.04359 -0.02283 -655.32381 246.99350 -741.74053 0.01985 0.00000 0.00000 0.00000 + C 0.80961 4.50263 4.34610 -0.02544 -0.07061 0.07778 1483.41402 -256.81438 -198.18762 -0.01308 0.00000 0.00000 0.00000 + C -0.00811 1.88212 1.74858 0.01869 -0.02770 0.02467 1277.74831 -788.81971 893.16749 -0.00081 0.00000 0.00000 0.00000 + C 0.87135 2.72492 2.82232 -0.01596 0.02482 -0.09605 736.43761 -140.34333 843.86076 -0.01025 0.00000 0.00000 0.00000 + C 1.65508 -0.06519 1.77318 0.07650 0.05614 -0.03467 -1594.03188 289.90210 -941.33794 -0.00996 0.00000 0.00000 0.00000 + C 2.60888 0.97647 2.62507 -0.00057 -0.07120 -0.01891 -99.07712 59.72398 558.41177 -0.00934 0.00000 0.00000 0.00000 + C 1.74530 1.81765 3.53505 0.03430 -0.04470 0.08148 -9.80666 815.17271 -509.22885 0.01489 0.00000 0.00000 0.00000 + C 2.61074 2.61846 4.46044 0.01599 0.09349 -0.04397 1268.19096 -979.89834 292.96915 0.02113 0.00000 0.00000 0.00000 + C 1.76187 1.66250 -0.06629 0.05085 0.06442 0.04021 159.58954 144.94186 558.32663 0.00828 0.00000 0.00000 0.00000 + C 2.61302 2.63943 0.85074 0.03573 -0.00852 0.05413 -910.69564 200.98070 -69.43358 -0.01596 0.00000 0.00000 0.00000 + C 1.88364 3.59049 1.90338 -0.04251 -0.04386 -0.04329 -220.62140 -513.23260 -1151.09298 -0.00559 0.00000 0.00000 0.00000 + C 2.74550 4.49550 2.65769 0.04042 -0.03078 -0.00428 -1215.20008 1122.96396 1114.86529 0.01184 0.00000 0.00000 0.00000 + C 3.63576 1.74817 1.75755 -0.03407 0.01049 0.00232 -174.74297 303.19837 45.81569 0.00628 0.00000 0.00000 0.00000 + C 4.54632 2.57501 2.68384 -0.09235 0.03179 -0.03309 -69.41664 -261.12555 1015.15384 0.01403 0.00000 0.00000 0.00000 + C 3.67185 0.00527 -0.04244 -0.02653 -0.03445 0.06703 -867.53433 1189.01864 -2628.28282 -0.02484 0.00000 0.00000 0.00000 + C 4.56364 0.85109 0.96861 -0.03380 0.00773 -0.05144 891.07009 -1432.66192 916.73370 -0.00648 0.00000 0.00000 0.00000 +16 +time= 233.000 (fs) Energy= -92.25554 (Hartree) Temperature= 1069.012 (Given Temp.= 866.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12133 3.57990 3.56751 0.00500 0.03861 -0.01383 -688.61063 440.90305 -868.28228 0.01603 0.00000 0.00000 0.00000 + C 0.82398 4.49697 4.34732 -0.03952 -0.06908 0.07693 1437.05029 -565.45124 122.08220 -0.01176 0.00000 0.00000 0.00000 + C 0.00598 1.87274 1.75892 0.01377 -0.01938 0.02085 1409.14525 -938.25430 1034.17608 -0.00100 0.00000 0.00000 0.00000 + C 0.87834 2.72450 2.82706 -0.02376 0.02689 -0.10428 699.39936 -41.54148 473.47849 -0.01001 0.00000 0.00000 0.00000 + C 1.64171 -0.05981 1.76192 0.09201 0.04123 -0.02294 -1336.62503 538.49849 -1126.02354 -0.01204 0.00000 0.00000 0.00000 + C 2.60782 0.97409 2.63009 -0.00656 -0.06175 -0.02977 -105.48518 -238.42232 501.79660 -0.00617 0.00000 0.00000 0.00000 + C 1.74665 1.82424 3.53319 0.04661 -0.05773 0.09440 134.56805 659.85805 -186.08102 0.01674 0.00000 0.00000 0.00000 + C 2.62462 2.61221 4.46163 0.00569 0.09884 -0.04764 1387.78915 -625.80576 119.69415 0.02175 0.00000 0.00000 0.00000 + C 1.76568 1.66672 -0.05878 0.04341 0.06726 0.04306 380.76394 422.52235 751.14797 0.00691 0.00000 0.00000 0.00000 + C 2.60505 2.64116 0.85230 0.04445 -0.00744 0.04916 -797.23341 173.09797 156.34287 -0.01442 0.00000 0.00000 0.00000 + C 1.87955 3.58329 1.88957 -0.03588 -0.03655 -0.02197 -408.95202 -719.54814 -1380.76698 -0.00530 0.00000 0.00000 0.00000 + C 2.73456 4.50589 2.66912 0.04493 -0.04134 -0.02555 -1094.45157 1039.00125 1142.80169 0.00885 0.00000 0.00000 0.00000 + C 3.63250 1.75177 1.75813 -0.02914 -0.00050 0.00873 -325.59679 359.72724 57.73506 0.00484 0.00000 0.00000 0.00000 + C 4.54170 2.57363 2.69301 -0.09438 0.04073 -0.05121 -461.85644 -137.89529 917.44819 0.01371 0.00000 0.00000 0.00000 + C 3.66170 0.01619 -0.06697 -0.01776 -0.04421 0.09149 -1014.99148 1092.31630 -2453.11453 -0.02056 0.00000 0.00000 0.00000 + C 4.57149 0.83650 0.97599 -0.04891 0.02484 -0.06805 785.08652 -1459.00617 737.56506 -0.00758 0.00000 0.00000 0.00000 +16 +time= 234.000 (fs) Energy= -92.25107 (Hartree) Temperature= 1075.170 (Given Temp.= 865.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12828 3.58611 3.55790 0.01207 0.02998 -0.00391 -695.13637 621.29492 -961.25436 0.01149 0.00000 0.00000 0.00000 + C 0.83726 4.48818 4.35183 -0.04981 -0.06139 0.07217 1328.00766 -879.56299 451.58763 -0.01026 0.00000 0.00000 0.00000 + C 0.02122 1.86216 1.77056 0.00703 -0.01029 0.01538 1523.70836 -1057.73308 1163.74500 -0.00200 0.00000 0.00000 0.00000 + C 0.88461 2.72520 2.82759 -0.02903 0.02536 -0.10725 627.25669 70.07321 52.82946 -0.01007 0.00000 0.00000 0.00000 + C 1.63169 -0.05247 1.74924 0.10422 0.02416 -0.00911 -1002.16160 733.86164 -1267.74380 -0.01298 0.00000 0.00000 0.00000 + C 2.60645 0.96901 2.63406 -0.01213 -0.04928 -0.03862 -137.35757 -508.52998 396.53064 -0.00263 0.00000 0.00000 0.00000 + C 1.75001 1.82867 3.53524 0.05448 -0.06659 0.09963 336.54583 442.75087 204.72674 0.01762 0.00000 0.00000 0.00000 + C 2.63929 2.60987 4.46087 -0.00235 0.09966 -0.04798 1467.44811 -234.14018 -76.26226 0.02236 0.00000 0.00000 0.00000 + C 1.77147 1.67395 -0.04915 0.03159 0.06673 0.04437 579.12479 722.99948 963.02677 0.00473 0.00000 0.00000 0.00000 + C 2.59863 2.64265 0.85600 0.05243 -0.00593 0.04182 -641.70442 148.53759 370.10210 -0.01219 0.00000 0.00000 0.00000 + C 1.87378 3.57427 1.87428 -0.02878 -0.02843 0.00008 -576.66806 -902.63452 -1528.63044 -0.00417 0.00000 0.00000 0.00000 + C 2.72507 4.51495 2.67993 0.04784 -0.04924 -0.04484 -948.84486 906.18302 1081.00994 0.00594 0.00000 0.00000 0.00000 + C 3.62789 1.75549 1.75910 -0.02466 -0.01161 0.01415 -461.55255 371.94297 97.04474 0.00308 0.00000 0.00000 0.00000 + C 4.53292 2.57391 2.70040 -0.09087 0.04803 -0.06689 -878.39022 28.24515 738.42895 0.01335 0.00000 0.00000 0.00000 + C 3.65039 0.02569 -0.08863 -0.00931 -0.05271 0.11223 -1130.58031 949.56751 -2165.43258 -0.01629 0.00000 0.00000 0.00000 + C 4.57759 0.82237 0.98079 -0.06237 0.04187 -0.08175 610.30454 -1412.85562 480.29147 -0.00798 0.00000 0.00000 0.00000 +16 +time= 235.000 (fs) Energy= -92.25060 (Hartree) Temperature= 1124.871 (Given Temp.= 864.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13500 3.59383 3.54775 0.01969 0.01827 0.00646 -671.53904 771.87373 -1015.16457 0.00661 0.00000 0.00000 0.00000 + C 0.84896 4.47645 4.35957 -0.05629 -0.04751 0.06332 1169.84836 -1172.80749 773.59932 -0.00858 0.00000 0.00000 0.00000 + C 0.03735 1.85073 1.78330 -0.00107 -0.00112 0.00852 1612.79482 -1142.54258 1274.21141 -0.00351 0.00000 0.00000 0.00000 + C 0.88991 2.72700 2.82361 -0.03099 0.01983 -0.10396 529.31950 179.62488 -397.08112 -0.01072 0.00000 0.00000 0.00000 + C 1.62567 -0.04383 1.73568 0.11290 0.00576 0.00611 -602.10443 864.31316 -1355.54119 -0.01258 0.00000 0.00000 0.00000 + C 2.60451 0.96164 2.63655 -0.01694 -0.03484 -0.04487 -193.94396 -736.23660 249.35373 0.00079 0.00000 0.00000 0.00000 + C 1.75580 1.83046 3.54156 0.05623 -0.07028 0.09635 579.25610 179.27576 632.83340 0.01751 0.00000 0.00000 0.00000 + C 2.65444 2.61163 4.45806 -0.00782 0.09602 -0.04489 1514.81399 176.72225 -281.36705 0.02240 0.00000 0.00000 0.00000 + C 1.77882 1.68428 -0.03727 0.01633 0.06232 0.04306 734.83873 1032.45314 1187.83454 0.00218 0.00000 0.00000 0.00000 + C 2.59417 2.64394 0.86161 0.05932 -0.00413 0.03281 -445.88012 129.26934 561.00117 -0.00968 0.00000 0.00000 0.00000 + C 1.86658 3.56369 1.85840 -0.02212 -0.01969 0.02087 -720.61831 -1057.84965 -1587.89439 -0.00216 0.00000 0.00000 0.00000 + C 2.71722 4.52229 2.68927 0.04886 -0.05372 -0.06029 -784.34347 733.96339 934.36149 0.00348 0.00000 0.00000 0.00000 + C 3.62205 1.75886 1.76070 -0.02108 -0.02197 0.01786 -583.62542 337.46951 160.63365 0.00153 0.00000 0.00000 0.00000 + C 4.51996 2.57623 2.70525 -0.08165 0.05278 -0.07838 -1295.85819 231.71022 485.47199 0.01281 0.00000 0.00000 0.00000 + C 3.63825 0.03333 -0.10639 -0.00178 -0.05918 0.12838 -1214.10671 764.41754 -1776.83788 -0.01221 0.00000 0.00000 0.00000 + C 4.58130 0.80945 0.98233 -0.07290 0.05755 -0.09150 371.14813 -1291.65659 154.58550 -0.00788 0.00000 0.00000 0.00000 +16 +time= 236.000 (fs) Energy= -92.25477 (Hartree) Temperature= 1236.546 (Given Temp.= 863.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14114 3.60261 3.53748 0.02777 0.00426 0.01664 -614.17872 878.00833 -1026.29245 0.00169 0.00000 0.00000 0.00000 + C 0.85873 4.46228 4.37027 -0.05929 -0.02790 0.05059 976.76758 -1417.30690 1069.63104 -0.00629 0.00000 0.00000 0.00000 + C 0.05404 1.83883 1.79689 -0.01018 0.00725 0.00047 1669.07906 -1190.48340 1358.30365 -0.00500 0.00000 0.00000 0.00000 + C 0.89409 2.72970 2.81511 -0.02953 0.01074 -0.09417 418.60688 269.93698 -850.01474 -0.01169 0.00000 0.00000 0.00000 + C 1.62417 -0.03461 1.72187 0.11771 -0.01294 0.02194 -149.44194 921.22338 -1381.01650 -0.01093 0.00000 0.00000 0.00000 + C 2.60178 0.95253 2.63725 -0.02057 -0.01926 -0.04806 -272.83546 -910.87256 69.78204 0.00367 0.00000 0.00000 0.00000 + C 1.76418 1.82936 3.55219 0.05142 -0.06851 0.08468 837.85447 -110.05257 1062.70216 0.01648 0.00000 0.00000 0.00000 + C 2.66983 2.61751 4.45325 -0.01071 0.08822 -0.03851 1538.97882 587.89829 -481.06302 0.02130 0.00000 0.00000 0.00000 + C 1.78713 1.69762 -0.02313 -0.00086 0.05378 0.03801 831.24837 1333.99058 1414.20340 -0.00019 0.00000 0.00000 0.00000 + C 2.59204 2.64511 0.86881 0.06495 -0.00209 0.02298 -213.01749 116.75125 720.45377 -0.00719 0.00000 0.00000 0.00000 + C 1.85817 3.55188 1.84280 -0.01666 -0.01008 0.03821 -841.22623 -1180.84600 -1559.95911 0.00047 0.00000 0.00000 0.00000 + C 2.71114 4.52765 2.69643 0.04749 -0.05452 -0.07010 -608.36460 535.37408 715.76747 0.00161 0.00000 0.00000 0.00000 + C 3.61511 1.76144 1.76312 -0.01876 -0.03067 0.01918 -694.66198 257.66427 241.98502 0.00065 0.00000 0.00000 0.00000 + C 4.50307 2.58086 2.70699 -0.06695 0.05442 -0.08437 -1689.00234 462.81092 173.65802 0.01160 0.00000 0.00000 0.00000 + C 3.62558 0.03877 -0.11942 0.00450 -0.06293 0.13888 -1267.71175 543.96646 -1303.14454 -0.00839 0.00000 0.00000 0.00000 + C 4.58208 0.79847 0.98008 -0.07937 0.07034 -0.09619 77.90533 -1098.06313 -224.99622 -0.00778 0.00000 0.00000 0.00000 +16 +time= 237.000 (fs) Energy= -92.26287 (Hartree) Temperature= 1412.857 (Given Temp.= 862.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14633 3.61189 3.52755 0.03602 -0.01096 0.02575 -519.66437 927.50482 -993.25226 -0.00315 0.00000 0.00000 0.00000 + C 0.86635 4.44642 4.38348 -0.05952 -0.00399 0.03478 762.10606 -1585.77708 1321.02504 -0.00309 0.00000 0.00000 0.00000 + C 0.07090 1.82680 1.81098 -0.01972 0.01415 -0.00854 1686.05917 -1202.84289 1409.11489 -0.00623 0.00000 0.00000 0.00000 + C 0.89718 2.73294 2.80235 -0.02539 -0.00065 -0.07832 309.13065 324.83248 -1276.99749 -0.01232 0.00000 0.00000 0.00000 + C 1.62758 -0.02562 1.70849 0.11824 -0.03099 0.03753 340.35536 899.89057 -1338.41093 -0.00843 0.00000 0.00000 0.00000 + C 2.59809 0.94229 2.63595 -0.02256 -0.00376 -0.04774 -369.47593 -1024.72714 -130.03241 0.00585 0.00000 0.00000 0.00000 + C 1.77502 1.82534 3.56676 0.04089 -0.06179 0.06571 1084.17137 -402.38203 1457.30950 0.01478 0.00000 0.00000 0.00000 + C 2.68532 2.62731 4.44664 -0.01140 0.07655 -0.02924 1549.01646 980.33443 -660.52512 0.01867 0.00000 0.00000 0.00000 + C 1.79570 1.71370 -0.00688 -0.01833 0.04114 0.02860 857.29621 1608.33535 1625.04846 -0.00227 0.00000 0.00000 0.00000 + C 2.59257 2.64623 0.87725 0.06885 0.00014 0.01326 52.43454 112.10635 843.05624 -0.00476 0.00000 0.00000 0.00000 + C 1.84875 3.53922 1.82825 -0.01258 0.00088 0.05060 -941.86805 -1265.79827 -1455.30759 0.00348 0.00000 0.00000 0.00000 + C 2.70683 4.53090 2.70089 0.04334 -0.05190 -0.07322 -430.61236 325.14863 446.43702 0.00060 0.00000 0.00000 0.00000 + C 3.60712 1.76282 1.76644 -0.01761 -0.03717 0.01768 -798.86789 137.81595 331.36712 0.00025 0.00000 0.00000 0.00000 + C 4.48275 2.58794 2.70523 -0.04742 0.05281 -0.08407 -2031.84415 708.49418 -175.26947 0.00976 0.00000 0.00000 0.00000 + C 3.61263 0.04176 -0.12708 0.00933 -0.06307 0.14259 -1294.63680 298.63246 -765.56127 -0.00492 0.00000 0.00000 0.00000 + C 4.57954 0.79006 0.97370 -0.08123 0.07879 -0.09481 -253.60029 -841.56782 -638.00173 -0.00822 0.00000 0.00000 0.00000 +16 +time= 238.000 (fs) Energy= -92.27295 (Hartree) Temperature= 1636.289 (Given Temp.= 861.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15019 3.62101 3.51837 0.04390 -0.02617 0.03298 -385.80995 912.26871 -918.26636 -0.00774 0.00000 0.00000 0.00000 + C 0.87172 4.42987 4.39859 -0.05715 0.02217 0.01720 537.08404 -1655.44312 1511.06618 0.00094 0.00000 0.00000 0.00000 + C 0.08749 1.81497 1.82518 -0.02922 0.01907 -0.01826 1659.12193 -1183.47292 1420.02501 -0.00671 0.00000 0.00000 0.00000 + C 0.89931 2.73627 2.78586 -0.01973 -0.01257 -0.05742 212.47706 332.88543 -1648.90432 -0.01221 0.00000 0.00000 0.00000 + C 1.63606 -0.01762 1.69624 0.11389 -0.04717 0.05163 848.47328 799.55550 -1225.38232 -0.00587 0.00000 0.00000 0.00000 + C 2.59332 0.93154 2.63260 -0.02242 0.01047 -0.04356 -476.87118 -1074.73702 -335.17170 0.00718 0.00000 0.00000 0.00000 + C 1.78794 1.81858 3.58458 0.02644 -0.05110 0.04119 1291.91249 -675.57950 1781.93305 0.01302 0.00000 0.00000 0.00000 + C 2.70085 2.64066 4.43859 -0.01056 0.06153 -0.01744 1552.46705 1334.73025 -805.58622 0.01429 0.00000 0.00000 0.00000 + C 1.80379 1.73205 0.01111 -0.03450 0.02498 0.01479 808.58917 1834.79242 1799.24580 -0.00427 0.00000 0.00000 0.00000 + C 2.59600 2.64739 0.88651 0.07052 0.00262 0.00446 343.34941 116.39302 926.73384 -0.00204 0.00000 0.00000 0.00000 + C 1.83848 3.52618 1.81534 -0.00952 0.01347 0.05712 -1026.37432 -1304.34146 -1291.25235 0.00632 0.00000 0.00000 0.00000 + C 2.70420 4.53208 2.70243 0.03628 -0.04661 -0.06946 -263.04089 117.79334 153.40623 0.00053 0.00000 0.00000 0.00000 + C 3.59812 1.76268 1.77060 -0.01739 -0.04088 0.01317 -899.72729 -13.86811 416.56121 0.00008 0.00000 0.00000 0.00000 + C 4.45976 2.59748 2.69989 -0.02416 0.04801 -0.07741 -2299.10236 954.04498 -534.62129 0.00768 0.00000 0.00000 0.00000 + C 3.59964 0.04219 -0.12900 0.01274 -0.05887 0.13839 -1298.81149 43.43562 -191.86844 -0.00176 0.00000 0.00000 0.00000 + C 4.57351 0.78467 0.96312 -0.07835 0.08182 -0.08665 -603.73693 -538.45714 -1057.91834 -0.00945 0.00000 0.00000 0.00000 +16 +time= 239.000 (fs) Energy= -92.28221 (Hartree) Temperature= 1870.666 (Given Temp.= 860.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15232 3.62930 3.51030 0.05075 -0.04006 0.03752 -213.23607 829.25879 -807.26224 -0.01179 0.00000 0.00000 0.00000 + C 0.87485 4.41375 4.41486 -0.05193 0.04774 -0.00048 313.00999 -1611.61490 1627.77336 0.00498 0.00000 0.00000 0.00000 + C 0.10334 1.80358 1.83903 -0.03800 0.02175 -0.02833 1585.42201 -1138.68878 1385.22111 -0.00645 0.00000 0.00000 0.00000 + C 0.90067 2.73917 2.76647 -0.01370 -0.02327 -0.03285 135.77526 289.79642 -1938.80279 -0.01093 0.00000 0.00000 0.00000 + C 1.64957 -0.01137 1.68578 0.10401 -0.05993 0.06262 1351.22180 625.11341 -1045.22061 -0.00335 0.00000 0.00000 0.00000 + C 2.58747 0.92091 2.62732 -0.01963 0.02217 -0.03531 -585.22971 -1062.81225 -528.06212 0.00756 0.00000 0.00000 0.00000 + C 1.80235 1.80948 3.60466 0.01001 -0.03743 0.01312 1440.87195 -910.16104 2007.29278 0.01126 0.00000 0.00000 0.00000 + C 2.71639 2.65698 4.42956 -0.00930 0.04328 -0.00339 1553.90413 1632.19513 -902.80168 0.00871 0.00000 0.00000 0.00000 + C 1.81066 1.75198 0.03026 -0.04824 0.00656 -0.00247 687.54493 1993.69569 1914.35924 -0.00577 0.00000 0.00000 0.00000 + C 2.60249 2.64870 0.89624 0.06928 0.00524 -0.00292 649.19880 130.63723 972.69436 0.00103 0.00000 0.00000 0.00000 + C 1.82752 3.51331 1.80444 -0.00681 0.02737 0.05737 -1096.89008 -1286.62185 -1089.98970 0.00832 0.00000 0.00000 0.00000 + C 2.70302 4.53133 2.70109 0.02658 -0.03969 -0.05946 -118.82412 -74.49536 -133.68986 0.00094 0.00000 0.00000 0.00000 + C 3.58812 1.76082 1.77544 -0.01755 -0.04149 0.00593 -999.52819 -186.00831 483.96091 0.00014 0.00000 0.00000 0.00000 + C 4.43507 2.60932 2.69113 0.00108 0.04013 -0.06499 -2468.72377 1183.50280 -875.41854 0.00518 0.00000 0.00000 0.00000 + C 3.58680 0.04017 -0.12517 0.01508 -0.04988 0.12556 -1283.99794 -202.48272 382.92459 0.00146 0.00000 0.00000 0.00000 + C 4.56400 0.78256 0.94860 -0.07136 0.07895 -0.07165 -950.51899 -211.31426 -1452.97881 -0.01129 0.00000 0.00000 0.00000 +16 +time= 240.000 (fs) Energy= -92.28764 (Hartree) Temperature= 2068.389 (Given Temp.= 859.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15239 3.63612 3.50359 0.05581 -0.05136 0.03920 -6.17267 681.74400 -670.27996 -0.01497 0.00000 0.00000 0.00000 + C 0.87588 4.39923 4.43153 -0.04319 0.06975 -0.01647 103.32466 -1452.08193 1666.03876 0.00815 0.00000 0.00000 0.00000 + C 0.11800 1.79282 1.85204 -0.04550 0.02241 -0.03826 1465.56999 -1076.23296 1300.90575 -0.00589 0.00000 0.00000 0.00000 + C 0.90148 2.74116 2.74522 -0.00809 -0.03156 -0.00618 81.71369 199.18062 -2124.40855 -0.00819 0.00000 0.00000 0.00000 + C 1.66777 -0.00748 1.67769 0.08804 -0.06767 0.06878 1820.01451 389.35747 -809.09170 -0.00070 0.00000 0.00000 0.00000 + C 2.58065 0.91094 2.62043 -0.01392 0.03037 -0.02294 -681.97271 -996.72780 -689.00665 0.00706 0.00000 0.00000 0.00000 + C 1.81754 1.79859 3.62577 -0.00625 -0.02185 -0.01595 1518.40652 -1089.76926 2111.85877 0.00877 0.00000 0.00000 0.00000 + C 2.73192 2.67552 4.42016 -0.00890 0.02181 0.01275 1553.42505 1853.39972 -939.45016 0.00318 0.00000 0.00000 0.00000 + C 1.81569 1.77269 0.04977 -0.05871 -0.01203 -0.02151 502.57245 2070.19272 1951.38645 -0.00599 0.00000 0.00000 0.00000 + C 2.61204 2.65025 0.90608 0.06442 0.00761 -0.00877 955.19485 155.42929 984.48589 0.00447 0.00000 0.00000 0.00000 + C 1.81599 3.50127 1.79567 -0.00359 0.04175 0.05170 -1152.65656 -1204.29813 -876.94722 0.00913 0.00000 0.00000 0.00000 + C 2.70291 4.52890 2.69723 0.01479 -0.03219 -0.04471 -10.56026 -242.85763 -385.95916 0.00111 0.00000 0.00000 0.00000 + C 3.57715 1.75717 1.78065 -0.01722 -0.03880 -0.00337 -1097.81958 -364.64420 520.69570 0.00000 0.00000 0.00000 0.00000 + C 4.40982 2.62312 2.67944 0.02637 0.02960 -0.04793 -2525.45745 1380.43844 -1169.19470 0.00233 0.00000 0.00000 0.00000 + C 3.57427 0.03600 -0.11599 0.01688 -0.03617 0.10376 -1252.74118 -416.65183 917.91324 0.00482 0.00000 0.00000 0.00000 + C 4.55127 0.78369 0.93071 -0.06131 0.07053 -0.05042 -1272.84133 113.52148 -1788.94646 -0.01327 0.00000 0.00000 0.00000 +16 +time= 241.000 (fs) Energy= -92.28669 (Hartree) Temperature= 2181.659 (Given Temp.= 858.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15012 3.64092 3.49840 0.05856 -0.05925 0.03811 226.75653 479.79440 -519.34270 -0.01734 0.00000 0.00000 0.00000 + C 0.87513 4.38734 4.44782 -0.03057 0.08572 -0.02944 -74.86738 -1189.22550 1629.16903 0.01044 0.00000 0.00000 0.00000 + C 0.13104 1.78278 1.86370 -0.05145 0.02155 -0.04748 1303.69007 -1003.78414 1166.09534 -0.00516 0.00000 0.00000 0.00000 + C 0.90198 2.74187 2.72332 -0.00347 -0.03700 0.02088 49.60878 70.67148 -2190.62905 -0.00400 0.00000 0.00000 0.00000 + C 1.69000 -0.00634 1.67232 0.06565 -0.06925 0.06885 2222.31548 113.75369 -537.33473 0.00188 0.00000 0.00000 0.00000 + C 2.57312 0.90205 2.61245 -0.00534 0.03450 -0.00697 -753.00319 -889.56395 -797.81901 0.00586 0.00000 0.00000 0.00000 + C 1.83275 1.78656 3.64663 -0.02040 -0.00568 -0.04359 1521.36352 -1202.32230 2085.62733 0.00585 0.00000 0.00000 0.00000 + C 2.74738 2.69531 4.41112 -0.01059 -0.00281 0.03087 1545.98317 1979.18832 -904.05695 -0.00169 0.00000 0.00000 0.00000 + C 1.81836 1.79327 0.06876 -0.06520 -0.02880 -0.03999 267.19768 2058.89086 1898.92014 -0.00534 0.00000 0.00000 0.00000 + C 2.62447 2.65215 0.91575 0.05554 0.00934 -0.01343 1242.40513 189.57844 966.72510 0.00769 0.00000 0.00000 0.00000 + C 1.80409 3.49073 1.78889 0.00099 0.05547 0.04128 -1189.52254 -1053.56577 -677.81254 0.00917 0.00000 0.00000 0.00000 + C 2.70342 4.52508 2.69143 0.00150 -0.02471 -0.02702 51.08227 -382.43072 -579.86705 0.00031 0.00000 0.00000 0.00000 + C 3.56524 1.75183 1.78582 -0.01549 -0.03288 -0.01375 -1190.55840 -534.11322 516.63867 -0.00007 0.00000 0.00000 0.00000 + C 4.38518 2.63842 2.66553 0.05016 0.01642 -0.02773 -2463.47693 1529.74211 -1391.47263 -0.00109 0.00000 0.00000 0.00000 + C 3.56221 0.03024 -0.10230 0.01903 -0.01844 0.07345 -1206.06223 -576.13290 1368.59604 0.00881 0.00000 0.00000 0.00000 + C 4.53575 0.78779 0.91037 -0.04948 0.05778 -0.02456 -1552.91196 409.51919 -2033.43698 -0.01532 0.00000 0.00000 0.00000 +16 +time= 242.000 (fs) Energy= -92.27786 (Hartree) Temperature= 2174.421 (Given Temp.= 857.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14538 3.64331 3.49473 0.05899 -0.06331 0.03484 473.48828 238.90182 -367.33103 -0.01906 0.00000 0.00000 0.00000 + C 0.87310 4.37885 4.46309 -0.01414 0.09445 -0.03925 -202.90432 -848.36012 1527.79801 0.01163 0.00000 0.00000 0.00000 + C 0.14210 1.77350 1.87354 -0.05579 0.01989 -0.05514 1106.55036 -927.56186 983.67999 -0.00451 0.00000 0.00000 0.00000 + C 0.90234 2.74104 2.70200 0.00009 -0.03974 0.04656 35.94642 -82.88837 -2131.82465 0.00176 0.00000 0.00000 0.00000 + C 1.71524 -0.00807 1.66974 0.03758 -0.06453 0.06290 2524.27466 -173.43527 -257.61779 0.00442 0.00000 0.00000 0.00000 + C 2.56527 0.89447 2.60408 0.00562 0.03460 0.01141 -784.79065 -757.97868 -836.96596 0.00464 0.00000 0.00000 0.00000 + C 1.84731 1.77414 3.66594 -0.03152 0.01022 -0.06770 1456.20596 -1241.93282 1931.22574 0.00137 0.00000 0.00000 0.00000 + C 2.76260 2.71523 4.40325 -0.01510 -0.02993 0.05040 1521.96667 1992.46573 -787.09087 -0.00491 0.00000 0.00000 0.00000 + C 1.81836 1.81293 0.08633 -0.06769 -0.04214 -0.05586 -0.51078 1965.05789 1757.11958 -0.00507 0.00000 0.00000 0.00000 + C 2.63936 2.65445 0.92499 0.04256 0.00987 -0.01740 1489.67176 230.38289 923.43718 0.01074 0.00000 0.00000 0.00000 + C 1.79209 3.48237 1.78375 0.00733 0.06741 0.02786 -1200.58127 -836.83674 -514.63186 0.00859 0.00000 0.00000 0.00000 + C 2.70400 4.52017 2.68444 -0.01258 -0.01765 -0.00837 58.11167 -490.70575 -699.62078 -0.00158 0.00000 0.00000 0.00000 + C 3.55254 1.74505 1.79048 -0.01162 -0.02401 -0.02394 -1270.19957 -678.30207 466.19687 -0.00004 0.00000 0.00000 0.00000 + C 4.36232 2.65459 2.65028 0.07101 0.00116 -0.00617 -2286.32822 1617.26425 -1524.66709 -0.00480 0.00000 0.00000 0.00000 + C 3.55079 0.02363 -0.08538 0.02241 0.00231 0.03611 -1142.25171 -660.77306 1691.98630 0.01338 0.00000 0.00000 0.00000 + C 4.51796 0.79434 0.88875 -0.03705 0.04249 0.00355 -1778.64924 654.70217 -2161.69364 -0.01656 0.00000 0.00000 0.00000 +16 +time= 243.000 (fs) Energy= -92.26138 (Hartree) Temperature= 2034.348 (Given Temp.= 856.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13817 3.64308 3.49247 0.05741 -0.06358 0.03030 721.38895 -22.40632 -225.24719 -0.01998 0.00000 0.00000 0.00000 + C 0.87047 4.37423 4.47685 0.00489 0.09593 -0.04667 -262.95779 -462.57995 1375.37494 0.01162 0.00000 0.00000 0.00000 + C 0.15093 1.76499 1.88115 -0.05859 0.01817 -0.06048 882.56697 -851.60097 761.63849 -0.00346 0.00000 0.00000 0.00000 + C 0.90270 2.73856 2.68247 0.00284 -0.04017 0.06905 36.53447 -248.58825 -1953.03740 0.00826 0.00000 0.00000 0.00000 + C 1.74221 -0.01250 1.66976 0.00578 -0.05460 0.05237 2697.23616 -442.59753 1.61607 0.00639 0.00000 0.00000 0.00000 + C 2.55760 0.88827 2.59613 0.01793 0.03130 0.03051 -766.80249 -619.85068 -795.23287 0.00405 0.00000 0.00000 0.00000 + C 1.86066 1.76206 3.68258 -0.03958 0.02497 -0.08656 1335.28806 -1208.22496 1663.49354 -0.00510 0.00000 0.00000 0.00000 + C 2.77729 2.73405 4.39742 -0.02236 -0.05841 0.07012 1469.61194 1881.51129 -583.29986 -0.00584 0.00000 0.00000 0.00000 + C 1.81554 1.83096 0.10170 -0.06641 -0.05101 -0.06770 -281.36692 1803.26745 1537.32286 -0.00588 0.00000 0.00000 0.00000 + C 2.65613 2.65718 0.93356 0.02579 0.00900 -0.02129 1676.29009 272.61550 857.56797 0.01360 0.00000 0.00000 0.00000 + C 1.78030 3.47673 1.77972 0.01509 0.07656 0.01354 -1178.34027 -563.12799 -402.49639 0.00798 0.00000 0.00000 0.00000 + C 2.70406 4.51450 2.67705 -0.02676 -0.01103 0.00937 6.28351 -567.53468 -739.02681 -0.00447 0.00000 0.00000 0.00000 + C 3.53927 1.73722 1.79418 -0.00535 -0.01288 -0.03279 -1327.03264 -782.77576 370.09951 -0.00010 0.00000 0.00000 0.00000 + C 4.34225 2.67092 2.63468 0.08726 -0.01488 0.01451 -2007.25654 1632.74381 -1560.53770 -0.00824 0.00000 0.00000 0.00000 + C 3.54022 0.01707 -0.06685 0.02758 0.02433 -0.00557 -1057.03395 -655.95918 1853.31282 0.01797 0.00000 0.00000 0.00000 + C 4.49851 0.80269 0.86714 -0.02492 0.02688 0.03126 -1944.40952 835.10823 -2161.54799 -0.01680 0.00000 0.00000 0.00000 +16 +time= 244.000 (fs) Energy= -92.23956 (Hartree) Temperature= 1782.114 (Given Temp.= 855.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12857 3.64023 3.49147 0.05443 -0.06062 0.02542 959.73630 -285.64993 -100.16437 -0.02007 0.00000 0.00000 0.00000 + C 0.86804 4.37356 4.48869 0.02451 0.09125 -0.05279 -243.23173 -66.44900 1184.14843 0.01088 0.00000 0.00000 0.00000 + C 0.15734 1.75721 1.88628 -0.06021 0.01702 -0.06278 641.19427 -777.73465 512.41845 -0.00181 0.00000 0.00000 0.00000 + C 0.90319 2.73440 2.66577 0.00535 -0.03878 0.08658 48.17574 -415.27806 -1669.96949 0.01495 0.00000 0.00000 0.00000 + C 1.76946 -0.01919 1.67194 -0.02665 -0.04116 0.03977 2724.58815 -669.23875 218.27923 0.00745 0.00000 0.00000 0.00000 + C 2.55066 0.88336 2.58942 0.03067 0.02542 0.04842 -693.78572 -491.32071 -670.06201 0.00412 0.00000 0.00000 0.00000 + C 1.87239 1.75099 3.69565 -0.04545 0.03771 -0.09977 1173.14317 -1106.67276 1307.58282 -0.01328 0.00000 0.00000 0.00000 + C 2.79108 2.75047 4.39448 -0.03135 -0.08651 0.08810 1378.90707 1642.20822 -293.96667 -0.00477 0.00000 0.00000 0.00000 + C 1.80998 1.84690 0.11430 -0.06171 -0.05547 -0.07486 -556.64395 1594.49453 1259.30061 -0.00822 0.00000 0.00000 0.00000 + C 2.67398 2.66028 0.94127 0.00602 0.00680 -0.02554 1785.06268 310.06860 770.63019 0.01615 0.00000 0.00000 0.00000 + C 1.76913 3.47426 1.77625 0.02339 0.08206 0.00054 -1117.64343 -247.26747 -347.00083 0.00730 0.00000 0.00000 0.00000 + C 2.70302 4.50836 2.67003 -0.04014 -0.00467 0.02473 -104.58895 -614.07852 -701.25214 -0.00771 0.00000 0.00000 0.00000 + C 3.52576 1.72885 1.79653 0.00307 -0.00045 -0.03936 -1351.08341 -837.27109 234.95456 -0.00001 0.00000 0.00000 0.00000 + C 4.32576 2.68665 2.61965 0.09816 -0.03077 0.03270 -1649.09253 1573.22453 -1502.57962 -0.01142 0.00000 0.00000 0.00000 + C 3.53078 0.01151 -0.04852 0.03381 0.04540 -0.04756 -944.47793 -556.32873 1832.76805 0.02227 0.00000 0.00000 0.00000 + C 4.47801 0.81216 0.84679 -0.01323 0.01294 0.05614 -2050.25973 947.29380 -2035.08723 -0.01584 0.00000 0.00000 0.00000 +16 +time= 245.000 (fs) Energy= -92.21663 (Hartree) Temperature= 1470.257 (Given Temp.= 854.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11676 3.63488 3.49152 0.05063 -0.05506 0.02108 1181.45199 -535.13043 5.14302 -0.01952 0.00000 0.00000 0.00000 + C 0.86663 4.37667 4.49832 0.04230 0.08182 -0.05863 -141.51686 310.42751 962.79278 0.00990 0.00000 0.00000 0.00000 + C 0.16125 1.75016 1.88879 -0.06112 0.01687 -0.06180 390.58446 -705.23588 251.78432 0.00017 0.00000 0.00000 0.00000 + C 0.90389 2.72866 2.65269 0.00828 -0.03593 0.09820 69.94959 -574.21184 -1307.56095 0.02099 0.00000 0.00000 0.00000 + C 1.79552 -0.02756 1.67576 -0.05685 -0.02600 0.02776 2606.40868 -837.27109 381.88516 0.00774 0.00000 0.00000 0.00000 + C 2.54501 0.87951 2.58474 0.04277 0.01787 0.06346 -565.29503 -384.97089 -468.12444 0.00487 0.00000 0.00000 0.00000 + C 1.88221 1.74152 3.70457 -0.05028 0.04781 -0.10725 981.90380 -947.77528 891.91846 -0.02236 0.00000 0.00000 0.00000 + C 2.80354 2.76327 4.39519 -0.04007 -0.11173 0.10139 1245.27908 1280.19947 70.68536 -0.00237 0.00000 0.00000 0.00000 + C 1.80188 1.86051 0.12376 -0.05415 -0.05610 -0.07777 -809.94679 1360.77708 946.62005 -0.01170 0.00000 0.00000 0.00000 + C 2.69202 2.66365 0.94790 -0.01540 0.00391 -0.03027 1804.52476 337.18483 663.00465 0.01837 0.00000 0.00000 0.00000 + C 1.75895 3.47518 1.77281 0.03100 0.08354 -0.00928 -1017.96798 92.21144 -343.68886 0.00642 0.00000 0.00000 0.00000 + C 2.70032 4.50204 2.66406 -0.05163 0.00153 0.03663 -270.17848 -631.61092 -597.03657 -0.01037 0.00000 0.00000 0.00000 + C 3.51241 1.72048 1.79725 0.01279 0.01218 -0.04320 -1334.63808 -836.72224 71.84233 -0.00001 0.00000 0.00000 0.00000 + C 4.31337 2.70107 2.60602 0.10424 -0.04559 0.04736 -1239.18865 1441.53149 -1363.10279 -0.01447 0.00000 0.00000 0.00000 + C 3.52275 0.00783 -0.03221 0.03938 0.06269 -0.08491 -802.29873 -367.32024 1631.13241 0.02598 0.00000 0.00000 0.00000 + C 4.45702 0.82214 0.82882 -0.00176 0.00204 0.07661 -2099.07174 997.91699 -1797.29494 -0.01364 0.00000 0.00000 0.00000 +16 +time= 246.000 (fs) Energy= -92.19765 (Hartree) Temperature= 1170.929 (Given Temp.= 853.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10292 3.62729 3.49244 0.04642 -0.04760 0.01780 1383.33108 -759.02042 92.16836 -0.01829 0.00000 0.00000 0.00000 + C 0.86696 4.38313 4.50547 0.05623 0.06895 -0.06428 33.64880 645.98803 715.70361 0.00892 0.00000 0.00000 0.00000 + C 0.16261 1.74384 1.88875 -0.06201 0.01785 -0.05772 136.31242 -631.56885 -4.28608 0.00223 0.00000 0.00000 0.00000 + C 0.90492 2.72147 2.64374 0.01223 -0.03196 0.10380 103.66070 -719.00729 -895.00714 0.02555 0.00000 0.00000 0.00000 + C 1.81909 -0.03696 1.68070 -0.08259 -0.01044 0.01834 2356.98153 -939.57903 494.29525 0.00778 0.00000 0.00000 0.00000 + C 2.54115 0.87642 2.58271 0.05352 0.00939 0.07432 -385.73562 -309.05628 -203.65360 0.00588 0.00000 0.00000 0.00000 + C 1.88990 1.73407 3.70902 -0.05504 0.05504 -0.10951 768.90496 -745.16480 444.79027 -0.03080 0.00000 0.00000 0.00000 + C 2.81426 2.77139 4.40007 -0.04574 -0.13104 0.10700 1072.86344 812.23241 488.43672 -0.00025 0.00000 0.00000 0.00000 + C 1.79159 1.87173 0.12997 -0.04439 -0.05394 -0.07759 -1028.54611 1121.70026 620.70133 -0.01538 0.00000 0.00000 0.00000 + C 2.70933 2.66716 0.95324 -0.03684 0.00110 -0.03534 1730.57869 351.41217 534.55130 0.02018 0.00000 0.00000 0.00000 + C 1.75011 3.47955 1.76902 0.03680 0.08095 -0.01467 -884.33415 436.10685 -379.81907 0.00536 0.00000 0.00000 0.00000 + C 2.69550 4.49582 2.65964 -0.06010 0.00758 0.04447 -481.48060 -621.60567 -442.43139 -0.01166 0.00000 0.00000 0.00000 + C 3.49967 1.71266 1.79618 0.02279 0.02400 -0.04418 -1274.25805 -781.64154 -106.48985 -0.00006 0.00000 0.00000 0.00000 + C 4.30534 2.71352 2.59442 0.10641 -0.05848 0.05818 -802.32812 1245.30839 -1159.85075 -0.01743 0.00000 0.00000 0.00000 + C 3.51640 0.00677 -0.01949 0.04192 0.07351 -0.11273 -635.33796 -106.70136 1271.83215 0.02862 0.00000 0.00000 0.00000 + C 4.43608 0.83215 0.81411 0.01009 -0.00526 0.09160 -2094.26100 1000.59715 -1470.94110 -0.01065 0.00000 0.00000 0.00000 +16 +time= 247.000 (fs) Energy= -92.18715 (Hartree) Temperature= 955.464 (Given Temp.= 852.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08728 3.61779 3.49409 0.04190 -0.03878 0.01586 1564.58300 -949.50003 164.95788 -0.01669 0.00000 0.00000 0.00000 + C 0.86961 4.39238 4.50993 0.06494 0.05393 -0.06928 265.12545 925.44138 445.83578 0.00821 0.00000 0.00000 0.00000 + C 0.16141 1.73831 1.88633 -0.06319 0.01985 -0.05112 -120.05799 -553.37893 -241.89690 0.00382 0.00000 0.00000 0.00000 + C 0.90646 2.71302 2.63914 0.01752 -0.02720 0.10364 153.36060 -845.34601 -460.78217 0.02823 0.00000 0.00000 0.00000 + C 1.83909 -0.04672 1.68637 -0.10268 0.00480 0.01244 1999.70303 -975.65982 566.38004 0.00780 0.00000 0.00000 0.00000 + C 2.53953 0.87374 2.58375 0.06242 0.00045 0.08025 -162.37950 -268.04299 104.12298 0.00700 0.00000 0.00000 0.00000 + C 1.89527 1.72894 3.70893 -0.06033 0.05969 -0.10737 536.66846 -512.91205 -9.43923 -0.03710 0.00000 0.00000 0.00000 + C 2.82303 2.77406 4.40933 -0.04617 -0.14220 0.10263 876.72746 266.59553 925.82542 0.00039 0.00000 0.00000 0.00000 + C 1.77955 1.88064 0.13294 -0.03325 -0.05001 -0.07564 -1203.87347 891.44585 296.69215 -0.01821 0.00000 0.00000 0.00000 + C 2.72499 2.67070 0.95710 -0.05670 -0.00095 -0.04035 1566.31292 353.46302 385.21782 0.02150 0.00000 0.00000 0.00000 + C 1.74284 3.48721 1.76464 0.04006 0.07472 -0.01535 -726.23303 766.50774 -437.37424 0.00366 0.00000 0.00000 0.00000 + C 2.68825 4.48997 2.65708 -0.06482 0.01336 0.04812 -725.50113 -585.78303 -255.89634 -0.01118 0.00000 0.00000 0.00000 + C 3.48796 1.70589 1.79331 0.03209 0.03411 -0.04217 -1171.02009 -677.01584 -287.59552 0.00008 0.00000 0.00000 0.00000 + C 4.30176 2.72347 2.58530 0.10525 -0.06869 0.06517 -358.07446 995.44050 -911.62082 -0.02027 0.00000 0.00000 0.00000 + C 3.51182 0.00874 -0.01151 0.03954 0.07553 -0.12754 -457.94801 197.00067 798.34827 0.02993 0.00000 0.00000 0.00000 + C 4.41571 0.84186 0.80328 0.02299 -0.00914 0.10046 -2037.39325 971.74401 -1082.77511 -0.00720 0.00000 0.00000 0.00000 +16 +time= 248.000 (fs) Energy= -92.18764 (Hartree) Temperature= 873.276 (Given Temp.= 851.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07003 3.60677 3.49639 0.03692 -0.02903 0.01527 1725.06774 -1101.68255 229.06589 -0.01499 0.00000 0.00000 0.00000 + C 0.87492 4.40379 4.51150 0.06774 0.03773 -0.07259 530.62292 1140.48683 157.11461 0.00786 0.00000 0.00000 0.00000 + C 0.15762 1.73364 1.88183 -0.06446 0.02242 -0.04257 -379.27402 -467.17382 -450.46524 0.00465 0.00000 0.00000 0.00000 + C 0.90870 2.70351 2.63883 0.02404 -0.02212 0.09831 224.44281 -950.63665 -30.28618 0.02886 0.00000 0.00000 0.00000 + C 1.85470 -0.05620 1.69250 -0.11616 0.01902 0.01017 1561.35949 -948.15484 613.25278 0.00782 0.00000 0.00000 0.00000 + C 2.54049 0.87110 2.58809 0.06911 -0.00852 0.08113 96.06033 -263.96373 433.87960 0.00806 0.00000 0.00000 0.00000 + C 1.89811 1.72631 3.70441 -0.06600 0.06216 -0.10155 284.13085 -262.94357 -451.48960 -0.04007 0.00000 0.00000 0.00000 + C 2.82983 2.77085 4.42274 -0.04121 -0.14417 0.08787 679.86137 -320.98455 1341.32498 -0.00099 0.00000 0.00000 0.00000 + C 1.76624 1.88743 0.13277 -0.02130 -0.04519 -0.07310 -1331.34152 678.67653 -17.09140 -0.01955 0.00000 0.00000 0.00000 + C 2.73820 2.67417 0.95926 -0.07370 -0.00162 -0.04491 1320.70385 346.94904 216.09415 0.02213 0.00000 0.00000 0.00000 + C 1.73729 3.49789 1.75967 0.04052 0.06539 -0.01164 -555.46916 1068.41110 -497.10155 0.00137 0.00000 0.00000 0.00000 + C 2.67838 4.48471 2.65652 -0.06528 0.01880 0.04759 -986.68093 -526.06678 -55.67784 -0.00900 0.00000 0.00000 0.00000 + C 3.47766 1.70058 1.78872 0.03975 0.04198 -0.03718 -1029.62548 -531.14571 -458.94808 0.00049 0.00000 0.00000 0.00000 + C 4.30255 2.73052 2.57894 0.10117 -0.07559 0.06851 78.30139 704.91495 -636.05742 -0.02274 0.00000 0.00000 0.00000 + C 3.50891 0.01380 -0.00884 0.03193 0.06807 -0.12814 -291.45262 506.66029 266.93683 0.03002 0.00000 0.00000 0.00000 + C 4.39644 0.85113 0.79667 0.03665 -0.00996 0.10285 -1926.70702 926.65345 -660.55155 -0.00393 0.00000 0.00000 0.00000 +16 +time= 249.000 (fs) Energy= -92.19905 (Hartree) Temperature= 939.434 (Given Temp.= 850.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05139 3.59465 3.49929 0.03151 -0.01877 0.01607 1863.46917 -1212.32173 290.13154 -0.01353 0.00000 0.00000 0.00000 + C 0.88298 4.41666 4.51007 0.06442 0.02115 -0.07310 805.42742 1286.94960 -143.07053 0.00778 0.00000 0.00000 0.00000 + C 0.15120 1.72993 1.87561 -0.06481 0.02492 -0.03254 -641.62169 -370.95580 -622.17839 0.00472 0.00000 0.00000 0.00000 + C 0.91192 2.69317 2.64258 0.03079 -0.01705 0.08806 321.72936 -1034.01374 374.78506 0.02761 0.00000 0.00000 0.00000 + C 1.86541 -0.06482 1.69900 -0.12242 0.03169 0.01106 1070.65754 -862.13643 650.24933 0.00772 0.00000 0.00000 0.00000 + C 2.54429 0.86813 2.59573 0.07320 -0.01691 0.07707 379.97883 -296.77816 764.53069 0.00884 0.00000 0.00000 0.00000 + C 1.89821 1.72626 3.69575 -0.07120 0.06241 -0.09251 10.15027 -4.71633 -866.08228 -0.03946 0.00000 0.00000 0.00000 + C 2.83488 2.76173 4.43967 -0.03321 -0.13721 0.06452 504.81582 -911.96040 1692.49494 -0.00419 0.00000 0.00000 0.00000 + C 1.75216 1.89230 0.12959 -0.00881 -0.03990 -0.07052 -1408.39744 487.34613 -318.00778 -0.01931 0.00000 0.00000 0.00000 + C 2.74827 2.67754 0.95955 -0.08699 -0.00068 -0.04853 1006.76191 337.67387 29.41249 0.02197 0.00000 0.00000 0.00000 + C 1.73345 3.51119 1.75426 0.03826 0.05351 -0.00463 -384.11973 1329.35800 -541.07242 -0.00108 0.00000 0.00000 0.00000 + C 2.66590 4.48026 2.65793 -0.06163 0.02387 0.04330 -1247.58185 -444.29989 140.75146 -0.00559 0.00000 0.00000 0.00000 + C 3.46909 1.69704 1.78263 0.04518 0.04734 -0.02940 -857.68195 -353.87369 -608.42976 0.00103 0.00000 0.00000 0.00000 + C 4.30749 2.73441 2.57546 0.09416 -0.07870 0.06836 494.38519 388.18819 -348.87901 -0.02427 0.00000 0.00000 0.00000 + C 3.50733 0.02163 -0.01147 0.02112 0.05239 -0.11596 -157.58104 783.12641 -262.89814 0.02913 0.00000 0.00000 0.00000 + C 4.37883 0.85991 0.79436 0.05021 -0.00840 0.09882 -1760.39184 878.41397 -231.73719 -0.00137 0.00000 0.00000 0.00000 +16 +time= 250.000 (fs) Energy= -92.21894 (Hartree) Temperature= 1133.489 (Given Temp.= 849.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03162 3.58186 3.50282 0.02567 -0.00856 0.01816 1977.56356 -1279.32692 353.85412 -0.01230 0.00000 0.00000 0.00000 + C 0.89361 4.43029 4.50565 0.05522 0.00489 -0.06972 1063.94529 1363.30593 -442.82513 0.00784 0.00000 0.00000 0.00000 + C 0.14217 1.72728 1.86810 -0.06295 0.02629 -0.02139 -903.00405 -265.16011 -750.93108 0.00425 0.00000 0.00000 0.00000 + C 0.91638 2.68222 2.64992 0.03632 -0.01224 0.07325 445.82858 -1095.43147 734.15382 0.02470 0.00000 0.00000 0.00000 + C 1.87098 -0.07206 1.70591 -0.12079 0.04191 0.01412 557.69699 -724.32636 690.28927 0.00725 0.00000 0.00000 0.00000 + C 2.55107 0.86449 2.60649 0.07437 -0.02406 0.06848 678.21084 -363.81973 1075.38683 0.00925 0.00000 0.00000 0.00000 + C 1.89538 1.72878 3.68335 -0.07437 0.06013 -0.08017 -283.01659 252.35484 -1239.69354 -0.03584 0.00000 0.00000 0.00000 + C 2.83852 2.74704 4.45911 -0.02600 -0.12231 0.03569 363.89333 -1469.10985 1943.85653 -0.00842 0.00000 0.00000 0.00000 + C 1.73783 1.89549 0.12353 0.00398 -0.03443 -0.06803 -1432.77927 319.05252 -605.68375 -0.01792 0.00000 0.00000 0.00000 + C 2.75467 2.68087 0.95784 -0.09592 0.00181 -0.05092 640.20963 332.13941 -170.67044 0.02108 0.00000 0.00000 0.00000 + C 1.73121 3.52657 1.74870 0.03385 0.03965 0.00435 -223.30970 1538.57627 -555.61296 -0.00336 0.00000 0.00000 0.00000 + C 2.65100 4.47684 2.66111 -0.05441 0.02852 0.03572 -1490.77271 -342.18935 317.80373 -0.00163 0.00000 0.00000 0.00000 + C 3.46244 1.69548 1.77539 0.04806 0.04999 -0.01907 -664.38526 -155.90760 -724.35156 0.00169 0.00000 0.00000 0.00000 + C 4.31627 2.73502 2.57481 0.08415 -0.07781 0.06486 877.96159 60.99104 -64.51636 -0.02439 0.00000 0.00000 0.00000 + C 3.50664 0.03156 -0.01885 0.01026 0.03131 -0.09393 -69.24318 992.32514 -738.10979 0.02745 0.00000 0.00000 0.00000 + C 4.36345 0.86828 0.79613 0.06239 -0.00539 0.08876 -1538.79905 836.52625 177.05031 0.00034 0.00000 0.00000 0.00000 +16 +time= 251.000 (fs) Energy= -92.24327 (Hartree) Temperature= 1407.067 (Given Temp.= 848.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01098 3.56884 3.50708 0.01945 0.00131 0.02129 2063.94603 -1301.98841 425.06591 -0.01108 0.00000 0.00000 0.00000 + C 0.90642 4.44399 4.49839 0.04087 -0.01043 -0.06210 1280.82923 1370.20674 -725.39428 0.00767 0.00000 0.00000 0.00000 + C 0.13064 1.72573 1.85978 -0.05757 0.02541 -0.00943 -1153.14301 -154.34729 -831.65334 0.00363 0.00000 0.00000 0.00000 + C 0.92229 2.67087 2.66021 0.03908 -0.00756 0.05437 590.94516 -1135.04322 1028.35150 0.02041 0.00000 0.00000 0.00000 + C 1.87154 -0.07751 1.71332 -0.11094 0.04868 0.01804 55.32228 -544.75583 741.60565 0.00638 0.00000 0.00000 0.00000 + C 2.56085 0.85990 2.61995 0.07221 -0.02904 0.05601 977.61898 -459.17906 1346.60449 0.00937 0.00000 0.00000 0.00000 + C 1.88952 1.73376 3.66778 -0.07395 0.05461 -0.06432 -586.19421 497.38523 -1557.49526 -0.02993 0.00000 0.00000 0.00000 + C 2.84105 2.72746 4.47982 -0.02320 -0.10048 0.00497 253.43149 -1957.93846 2071.70523 -0.01270 0.00000 0.00000 0.00000 + C 1.72380 1.89724 0.11473 0.01696 -0.02886 -0.06535 -1402.41141 174.34719 -879.74140 -0.01592 0.00000 0.00000 0.00000 + C 2.75706 2.68423 0.95406 -0.10003 0.00536 -0.05178 239.35456 336.40908 -378.55070 0.01946 0.00000 0.00000 0.00000 + C 1.73040 3.54344 1.74338 0.02802 0.02458 0.01390 -81.80056 1686.81220 -532.34002 -0.00517 0.00000 0.00000 0.00000 + C 2.63400 4.47463 2.66573 -0.04435 0.03269 0.02549 -1700.07216 -221.41685 461.63083 0.00201 0.00000 0.00000 0.00000 + C 3.45784 1.69600 1.76743 0.04842 0.05003 -0.00673 -460.11992 51.35401 -795.79439 0.00249 0.00000 0.00000 0.00000 + C 4.32843 2.73242 2.57684 0.07079 -0.07279 0.05817 1215.66737 -259.66450 202.92143 -0.02291 0.00000 0.00000 0.00000 + C 3.50637 0.04267 -0.03003 0.00249 0.00810 -0.06566 -26.32187 1111.56322 -1117.40665 0.02511 0.00000 0.00000 0.00000 + C 4.35078 0.87634 0.80153 0.07163 -0.00181 0.07338 -1267.05197 806.25595 540.49100 0.00118 0.00000 0.00000 0.00000 +16 +time= 252.000 (fs) Energy= -92.26726 (Hartree) Temperature= 1694.483 (Given Temp.= 847.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01021 3.55603 3.51215 0.01295 0.01057 0.02486 2118.50477 -1280.51722 507.24549 -0.00991 0.00000 0.00000 0.00000 + C 0.92075 4.45710 4.48867 0.02257 -0.02438 -0.05032 1433.03663 1310.52503 -971.67629 0.00692 0.00000 0.00000 0.00000 + C 0.11688 1.72525 1.85118 -0.04803 0.02135 0.00313 -1375.49583 -48.00145 -860.22745 0.00317 0.00000 0.00000 0.00000 + C 0.92973 2.65935 2.67260 0.03762 -0.00234 0.03219 744.28897 -1152.06675 1239.02533 0.01564 0.00000 0.00000 0.00000 + C 1.86752 -0.08089 1.72139 -0.09330 0.05130 0.02171 -401.20465 -337.97627 806.52890 0.00502 0.00000 0.00000 0.00000 + C 2.57347 0.85417 2.63555 0.06641 -0.03099 0.04054 1262.33944 -572.80734 1560.11396 0.00923 0.00000 0.00000 0.00000 + C 1.88069 1.74091 3.64975 -0.06849 0.04510 -0.04485 -882.82171 715.70319 -1802.68295 -0.02283 0.00000 0.00000 0.00000 + C 2.84260 2.70399 4.50049 -0.02666 -0.07290 -0.02482 155.02893 -2346.64747 2066.57023 -0.01616 0.00000 0.00000 0.00000 + C 1.71065 1.89777 0.10336 0.03003 -0.02349 -0.06191 -1315.41948 53.67714 -1137.48982 -0.01343 0.00000 0.00000 0.00000 + C 2.75532 2.68777 0.94819 -0.09913 0.00923 -0.05093 -174.58999 354.33758 -586.72268 0.01721 0.00000 0.00000 0.00000 + C 1.73074 3.56111 1.73869 0.02145 0.00918 0.02267 34.37678 1767.10376 -468.74219 -0.00644 0.00000 0.00000 0.00000 + C 2.61538 4.47378 2.67133 -0.03228 0.03614 0.01360 -1861.36464 -84.30026 560.62662 0.00453 0.00000 0.00000 0.00000 + C 3.45529 1.69856 1.75929 0.04661 0.04774 0.00690 -255.47924 256.33904 -813.72585 0.00324 0.00000 0.00000 0.00000 + C 4.34334 2.72686 2.58123 0.05391 -0.06378 0.04839 1491.62841 -555.50581 439.39008 -0.01983 0.00000 0.00000 0.00000 + C 3.50622 0.05399 -0.04376 -0.00053 -0.01429 -0.03461 -15.72335 1131.21048 -1373.51943 0.02214 0.00000 0.00000 0.00000 + C 4.34121 0.88423 0.80988 0.07674 0.00168 0.05363 -957.10504 788.92634 835.28606 0.00152 0.00000 0.00000 0.00000 +16 +time= 253.000 (fs) Energy= -92.28620 (Hartree) Temperature= 1924.945 (Given Temp.= 846.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03158 3.54387 3.51816 0.00619 0.01888 0.02814 2137.41962 -1216.52383 600.96959 -0.00871 0.00000 0.00000 0.00000 + C 0.93578 4.46899 4.47705 0.00209 -0.03658 -0.03509 1502.49501 1189.33290 -1162.39903 0.00530 0.00000 0.00000 0.00000 + C 0.10138 1.72566 1.84284 -0.03436 0.01366 0.01610 -1550.21517 40.30454 -833.53498 0.00356 0.00000 0.00000 0.00000 + C 0.93859 2.64791 2.68611 0.03116 0.00427 0.00764 886.57858 -1143.09850 1350.97639 0.01118 0.00000 0.00000 0.00000 + C 1.85975 -0.08211 1.73021 -0.06931 0.04964 0.02423 -777.33294 -122.17055 882.49051 0.00342 0.00000 0.00000 0.00000 + C 2.58862 0.84726 2.65256 0.05703 -0.02938 0.02319 1514.32978 -690.69001 1701.12229 0.00865 0.00000 0.00000 0.00000 + C 1.86920 1.74980 3.63018 -0.05713 0.03100 -0.02189 -1149.40701 889.08779 -1957.56163 -0.01544 0.00000 0.00000 0.00000 + C 2.84303 2.67792 4.51980 -0.03628 -0.04074 -0.05195 43.21152 -2607.72740 1931.35116 -0.01792 0.00000 0.00000 0.00000 + C 1.69894 1.89734 0.08963 0.04277 -0.01848 -0.05696 -1170.98699 -43.54178 -1373.06319 -0.01038 0.00000 0.00000 0.00000 + C 2.74953 2.69164 0.94033 -0.09324 0.01275 -0.04818 -578.27595 386.43898 -786.15012 0.01421 0.00000 0.00000 0.00000 + C 1.73196 3.57887 1.73501 0.01461 -0.00568 0.02968 121.82456 1776.18509 -368.24286 -0.00723 0.00000 0.00000 0.00000 + C 2.59575 4.47444 2.67740 -0.01889 0.03851 0.00113 -1963.64100 65.23271 607.29612 0.00532 0.00000 0.00000 0.00000 + C 3.45468 1.70304 1.75157 0.04302 0.04341 0.02076 -60.17052 447.95602 -772.33153 0.00380 0.00000 0.00000 0.00000 + C 4.36023 2.71878 2.58754 0.03380 -0.05110 0.03595 1688.65975 -808.14481 630.70123 -0.01561 0.00000 0.00000 0.00000 + C 3.50604 0.06453 -0.05869 0.00108 -0.03381 -0.00371 -17.60980 1054.30041 -1493.32149 0.01804 0.00000 0.00000 0.00000 + C 4.33494 0.89206 0.82030 0.07729 0.00456 0.03103 -626.87944 783.05845 1041.69753 0.00181 0.00000 0.00000 0.00000 +16 +time= 254.000 (fs) Energy= -92.29657 (Hartree) Temperature= 2037.876 (Given Temp.= 845.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05276 3.53273 3.52519 -0.00091 0.02582 0.03029 2117.91587 -1113.94871 703.45848 -0.00745 0.00000 0.00000 0.00000 + C 0.95057 4.47913 4.46423 -0.01854 -0.04672 -0.01769 1479.54685 1014.47383 -1281.57082 0.00259 0.00000 0.00000 0.00000 + C 0.08480 1.72661 1.83534 -0.01756 0.00262 0.02920 -1658.19814 95.10091 -750.17545 0.00492 0.00000 0.00000 0.00000 + C 0.94855 2.63690 2.69964 0.01948 0.01303 -0.01798 995.47874 -1101.84638 1353.82650 0.00758 0.00000 0.00000 0.00000 + C 1.84931 -0.08128 1.73984 -0.04138 0.04411 0.02507 -1044.52352 83.24597 963.06940 0.00210 0.00000 0.00000 0.00000 + C 2.60577 0.83930 2.67017 0.04497 -0.02435 0.00564 1715.89344 -796.60222 1760.24575 0.00723 0.00000 0.00000 0.00000 + C 1.85561 1.75977 3.61012 -0.03983 0.01234 0.00390 -1358.94779 997.00643 -2006.04002 -0.00808 0.00000 0.00000 0.00000 + C 2.84197 2.65072 4.53658 -0.05025 -0.00612 -0.07563 -106.08608 -2719.87563 1678.25336 -0.01762 0.00000 0.00000 0.00000 + C 1.68923 1.89615 0.07385 0.05455 -0.01433 -0.04983 -971.37168 -118.46450 -1577.27334 -0.00685 0.00000 0.00000 0.00000 + C 2.74006 2.69594 0.93066 -0.08275 0.01521 -0.04344 -947.52406 430.26619 -966.77676 0.01040 0.00000 0.00000 0.00000 + C 1.73375 3.59603 1.73262 0.00795 -0.01950 0.03431 179.08838 1715.43056 -239.10651 -0.00780 0.00000 0.00000 0.00000 + C 2.57575 4.47665 2.68340 -0.00457 0.03931 -0.01071 -1999.65121 221.16881 599.16391 0.00410 0.00000 0.00000 0.00000 + C 3.45586 1.70920 1.74486 0.03832 0.03754 0.03355 117.12209 615.90215 -671.18180 0.00410 0.00000 0.00000 0.00000 + C 4.37814 2.70878 2.59519 0.01120 -0.03531 0.02132 1791.49896 -1000.47049 764.50772 -0.01074 0.00000 0.00000 0.00000 + C 3.50591 0.07346 -0.07347 0.00588 -0.04925 0.02461 -12.76099 893.59382 -1477.14293 0.01317 0.00000 0.00000 0.00000 + C 4.33196 0.89991 0.83177 0.07357 0.00677 0.00762 -297.48087 785.01928 1146.74251 0.00234 0.00000 0.00000 0.00000 +16 +time= 255.000 (fs) Energy= -92.29696 (Hartree) Temperature= 2000.949 (Given Temp.= 844.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07334 3.52293 3.53328 -0.00819 0.03091 0.03068 2058.42772 -979.58830 808.45908 -0.00633 0.00000 0.00000 0.00000 + C 0.96422 4.48710 4.45103 -0.03726 -0.05437 0.00039 1364.91019 796.84916 -1320.07163 -0.00070 0.00000 0.00000 0.00000 + C 0.06794 1.72764 1.82923 0.00059 -0.01021 0.04148 -1686.23122 102.99630 -611.32215 0.00670 0.00000 0.00000 0.00000 + C 0.95904 2.62670 2.71209 0.00332 0.02434 -0.04315 1048.73403 -1019.97983 1244.75726 0.00512 0.00000 0.00000 0.00000 + C 1.83745 -0.07867 1.75024 -0.01234 0.03569 0.02401 -1185.87994 260.70948 1039.93442 0.00120 0.00000 0.00000 0.00000 + C 2.62432 0.83055 2.68753 0.03128 -0.01661 -0.01081 1854.17906 -875.30032 1736.85520 0.00522 0.00000 0.00000 0.00000 + C 1.84075 1.76998 3.59074 -0.01751 -0.00990 0.03127 -1485.72265 1020.80246 -1937.38120 -0.00080 0.00000 0.00000 0.00000 + C 2.83889 2.62398 4.54984 -0.06597 0.02859 -0.09532 -308.33529 -2673.52905 1325.45712 -0.01559 0.00000 0.00000 0.00000 + C 1.68199 1.89441 0.05646 0.06451 -0.01152 -0.04006 -723.26089 -174.10674 -1739.12758 -0.00340 0.00000 0.00000 0.00000 + C 2.72746 2.70075 0.91948 -0.06825 0.01624 -0.03665 -1260.25223 480.71205 -1118.62708 0.00613 0.00000 0.00000 0.00000 + C 1.73582 3.61193 1.73169 0.00168 -0.03172 0.03614 206.77648 1590.42726 -92.87394 -0.00848 0.00000 0.00000 0.00000 + C 2.55609 4.48040 2.68879 0.01039 0.03806 -0.02098 -1965.69561 375.45245 539.63986 0.00157 0.00000 0.00000 0.00000 + C 3.45856 1.71672 1.73969 0.03287 0.03058 0.04400 270.34035 752.55197 -516.69623 0.00389 0.00000 0.00000 0.00000 + C 4.39604 2.69759 2.60350 -0.01260 -0.01724 0.00528 1789.99268 -1118.50705 831.30357 -0.00565 0.00000 0.00000 0.00000 + C 3.50603 0.08015 -0.08684 0.01165 -0.06023 0.04869 11.53057 668.81754 -1337.88896 0.00776 0.00000 0.00000 0.00000 + C 4.33207 0.90783 0.84324 0.06636 0.00826 -0.01455 10.48674 791.69263 1147.58226 0.00335 0.00000 0.00000 0.00000 +16 +time= 256.000 (fs) Energy= -92.28865 (Hartree) Temperature= 1822.354 (Given Temp.= 843.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09295 3.51470 3.54235 -0.01542 0.03383 0.02910 1960.19980 -823.21898 907.77959 -0.00526 0.00000 0.00000 0.00000 + C 0.97592 4.49260 4.43826 -0.05218 -0.05920 0.01771 1170.20815 550.29587 -1277.07160 -0.00385 0.00000 0.00000 0.00000 + C 0.05163 1.72822 1.82499 0.01762 -0.02235 0.05132 -1630.91635 57.98542 -423.39100 0.00799 0.00000 0.00000 0.00000 + C 0.96933 2.61781 2.72239 -0.01565 0.03735 -0.06601 1029.09881 -889.03987 1029.88903 0.00383 0.00000 0.00000 0.00000 + C 1.82546 -0.07470 1.76129 0.01503 0.02567 0.02104 -1198.90706 397.52818 1104.83154 0.00103 0.00000 0.00000 0.00000 + C 2.64355 0.82139 2.70392 0.01689 -0.00690 -0.02529 1923.00399 -915.56533 1638.10154 0.00262 0.00000 0.00000 0.00000 + C 1.82565 1.77946 3.57325 0.00814 -0.03379 0.05861 -1510.37029 948.16535 -1749.26830 0.00588 0.00000 0.00000 0.00000 + C 2.83322 2.59925 4.55880 -0.08036 0.06082 -0.11042 -567.22277 -2473.28585 895.72992 -0.01250 0.00000 0.00000 0.00000 + C 1.67761 1.89225 0.03799 0.07138 -0.01044 -0.02759 -438.12628 -215.72745 -1847.53658 -0.00022 0.00000 0.00000 0.00000 + C 2.71247 2.70606 0.90715 -0.05069 0.01584 -0.02800 -1498.46041 531.47412 -1232.68731 0.00170 0.00000 0.00000 0.00000 + C 1.73789 3.62604 1.73226 -0.00423 -0.04169 0.03511 206.97506 1411.06966 56.99810 -0.00915 0.00000 0.00000 0.00000 + C 2.53748 4.48559 2.69316 0.02599 0.03441 -0.02893 -1861.69975 518.29829 437.18370 -0.00140 0.00000 0.00000 0.00000 + C 3.46251 1.72526 1.73648 0.02714 0.02304 0.05118 395.45958 853.12012 -321.49519 0.00314 0.00000 0.00000 0.00000 + C 4.41287 2.68606 2.61176 -0.03589 0.00196 -0.01096 1682.26628 -1153.71295 826.52981 -0.00046 0.00000 0.00000 0.00000 + C 3.50661 0.08418 -0.09782 0.01634 -0.06683 0.06744 58.43464 402.43419 -1097.75430 0.00177 0.00000 0.00000 0.00000 + C 4.33487 0.91583 0.85377 0.05670 0.00902 -0.03347 280.05661 800.17922 1052.16106 0.00487 0.00000 0.00000 0.00000 +16 +time= 257.000 (fs) Energy= -92.27538 (Hartree) Temperature= 1549.989 (Given Temp.= 842.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11122 3.50813 3.55229 -0.02258 0.03465 0.02539 1827.20183 -656.56194 993.23713 -0.00425 0.00000 0.00000 0.00000 + C 0.98509 4.49550 4.42667 -0.06204 -0.06100 0.03318 916.22325 290.04117 -1159.66846 -0.00635 0.00000 0.00000 0.00000 + C 0.03662 1.72787 1.82299 0.03105 -0.03097 0.05655 -1501.19336 -35.03272 -200.07533 0.00817 0.00000 0.00000 0.00000 + C 0.97861 2.61075 2.72964 -0.03476 0.05028 -0.08451 928.52048 -705.73722 724.77427 0.00357 0.00000 0.00000 0.00000 + C 1.81451 -0.06982 1.77279 0.03853 0.01518 0.01608 -1095.15731 487.32161 1150.50455 0.00149 0.00000 0.00000 0.00000 + C 2.66277 0.81228 2.71868 0.00315 0.00378 -0.03703 1922.54040 -910.98493 1476.55939 -0.00051 0.00000 0.00000 0.00000 + C 1.81141 1.78723 3.55876 0.03390 -0.05647 0.08308 -1423.45893 776.83226 -1448.87094 0.01120 0.00000 0.00000 0.00000 + C 2.82448 2.57787 4.56295 -0.09049 0.08738 -0.11957 -873.41575 -2137.97998 415.08103 -0.00877 0.00000 0.00000 0.00000 + C 1.67628 1.88975 0.01905 0.07421 -0.01098 -0.01282 -132.79065 -250.57501 -1893.62752 0.00265 0.00000 0.00000 0.00000 + C 2.69596 2.71183 0.89412 -0.03126 0.01401 -0.01787 -1650.85616 576.59065 -1302.46070 -0.00271 0.00000 0.00000 0.00000 + C 1.73971 3.63795 1.73423 -0.00989 -0.04906 0.03142 182.18610 1191.06795 197.30488 -0.00965 0.00000 0.00000 0.00000 + C 2.52058 4.49198 2.69620 0.04218 0.02811 -0.03431 -1689.72416 639.28893 303.85644 -0.00384 0.00000 0.00000 0.00000 + C 3.46743 1.73442 1.73545 0.02138 0.01536 0.05458 491.30736 915.93178 -102.37700 0.00212 0.00000 0.00000 0.00000 + C 4.42763 2.67501 2.61929 -0.05697 0.02120 -0.02612 1476.09909 -1104.63517 752.22395 0.00485 0.00000 0.00000 0.00000 + C 3.50784 0.08534 -0.10567 0.01850 -0.06950 0.08066 122.47433 116.47321 -784.82096 -0.00489 0.00000 0.00000 0.00000 + C 4.33987 0.92391 0.86255 0.04579 0.00883 -0.04773 500.04347 807.95943 878.35927 0.00692 0.00000 0.00000 0.00000 +16 +time= 258.000 (fs) Energy= -92.26212 (Hartree) Temperature= 1255.936 (Given Temp.= 841.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12786 3.50323 3.56286 -0.02982 0.03365 0.01961 1664.32333 -490.70359 1057.24508 -0.00311 0.00000 0.00000 0.00000 + C 0.99138 4.49582 4.41686 -0.06623 -0.05982 0.04632 628.85833 31.22739 -980.24411 -0.00822 0.00000 0.00000 0.00000 + C 0.02345 1.72627 1.82336 0.03900 -0.03384 0.05531 -1317.02654 -159.41984 36.70922 0.00701 0.00000 0.00000 0.00000 + C 0.98612 2.60600 2.73318 -0.05086 0.06073 -0.09650 751.23974 -474.61451 353.69749 0.00400 0.00000 0.00000 0.00000 + C 1.80554 -0.06453 1.78450 0.05665 0.00529 0.00931 -896.49652 529.66529 1170.64062 0.00251 0.00000 0.00000 0.00000 + C 2.68137 0.80368 2.73137 -0.00858 0.01428 -0.04558 1860.26332 -860.39801 1268.68623 -0.00411 0.00000 0.00000 0.00000 + C 1.79911 1.79241 3.54820 0.05628 -0.07464 0.10140 -1230.76104 517.44153 -1055.86636 0.01532 0.00000 0.00000 0.00000 + C 2.81242 2.56087 4.56209 -0.09403 0.10583 -0.12121 -1206.43363 -1700.68912 -86.08180 -0.00501 0.00000 0.00000 0.00000 + C 1.67802 1.88689 0.00033 0.07220 -0.01245 0.00319 173.04691 -285.51923 -1872.10614 0.00505 0.00000 0.00000 0.00000 + C 2.67883 2.71794 0.88088 -0.01128 0.01096 -0.00660 -1713.45948 610.74658 -1324.42034 -0.00707 0.00000 0.00000 0.00000 + C 1.74106 3.64741 1.73740 -0.01536 -0.05355 0.02549 134.83407 945.59598 316.75424 -0.00979 0.00000 0.00000 0.00000 + C 2.50605 4.49926 2.69773 0.05881 0.01899 -0.03720 -1453.09142 728.14273 152.67975 -0.00496 0.00000 0.00000 0.00000 + C 3.47301 1.74384 1.73668 0.01570 0.00799 0.05407 558.68380 942.33861 122.63918 0.00120 0.00000 0.00000 0.00000 + C 4.43950 2.66525 2.62545 -0.07421 0.03898 -0.03859 1187.46763 -975.87786 616.78189 0.00977 0.00000 0.00000 0.00000 + C 3.50976 0.08364 -0.10995 0.01745 -0.06886 0.08856 192.53261 -170.03071 -427.51178 -0.01157 0.00000 0.00000 0.00000 + C 4.34653 0.93203 0.86905 0.03459 0.00730 -0.05655 666.01887 812.09477 650.39683 0.00898 0.00000 0.00000 0.00000 +16 +time= 259.000 (fs) Energy= -92.25332 (Hartree) Temperature= 1010.854 (Given Temp.= 840.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.14262 3.49988 3.57379 -0.03735 0.03129 0.01189 1475.54386 -334.61512 1093.25346 -0.00153 0.00000 0.00000 0.00000 + C 0.99472 4.49369 4.40934 -0.06509 -0.05580 0.05706 334.88321 -212.55178 -752.90246 -0.00956 0.00000 0.00000 0.00000 + C 0.01239 1.72337 1.82595 0.04074 -0.03013 0.04680 -1105.38501 -290.20011 258.98295 0.00495 0.00000 0.00000 0.00000 + C 0.99127 2.60391 2.73266 -0.06110 0.06613 -0.10022 514.50928 -209.50821 -51.84198 0.00461 0.00000 0.00000 0.00000 + C 1.79924 -0.05923 1.79610 0.06867 -0.00315 0.00076 -630.55554 529.27432 1160.31137 0.00362 0.00000 0.00000 0.00000 + C 2.69887 0.79600 2.74169 -0.01731 0.02376 -0.05057 1749.51886 -767.64984 1032.04146 -0.00770 0.00000 0.00000 0.00000 + C 1.78958 1.79434 3.54218 0.07225 -0.08544 0.11065 -952.68763 193.79869 -602.33636 0.01804 0.00000 0.00000 0.00000 + C 2.79704 2.54884 4.55635 -0.09001 0.11505 -0.11459 -1538.12918 -1202.86966 -573.75988 -0.00160 0.00000 0.00000 0.00000 + C 1.68260 1.88365 -0.01750 0.06500 -0.01376 0.01907 458.34378 -324.50222 -1783.04487 0.00706 0.00000 0.00000 0.00000 + C 2.66194 2.72424 0.86791 0.00809 0.00693 0.00530 -1689.28328 630.00182 -1297.34576 -0.01088 0.00000 0.00000 0.00000 + C 1.74173 3.65431 1.74147 -0.02069 -0.05510 0.01780 67.02829 689.92448 406.79321 -0.00950 0.00000 0.00000 0.00000 + C 2.49449 4.50701 2.69769 0.07542 0.00723 -0.03803 -1155.66510 775.14241 -4.47342 -0.00487 0.00000 0.00000 0.00000 + C 3.47901 1.75320 1.74004 0.01016 0.00139 0.04997 599.38267 936.01110 336.37470 0.00033 0.00000 0.00000 0.00000 + C 4.44788 2.65747 2.62980 -0.08598 0.05383 -0.04684 838.36519 -778.38306 435.05474 0.01393 0.00000 0.00000 0.00000 + C 3.51232 0.07922 -0.11046 0.01321 -0.06552 0.09173 255.27941 -442.19396 -51.65121 -0.01752 0.00000 0.00000 0.00000 + C 4.35432 0.94011 0.87300 0.02384 0.00404 -0.05969 778.85121 808.32116 394.54405 0.01062 0.00000 0.00000 0.00000 +16 +time= 260.000 (fs) Energy= -92.25141 (Hartree) Temperature= 859.729 (Given Temp.= 839.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.15525 3.49794 3.58475 -0.04533 0.02796 0.00245 1262.98836 -194.19976 1095.63374 0.00017 0.00000 0.00000 0.00000 + C 0.99530 4.48939 4.40443 -0.05946 -0.04928 0.06552 57.46118 -429.79733 -490.85585 -0.01022 0.00000 0.00000 0.00000 + C 0.00345 1.71937 1.83032 0.03725 -0.02069 0.03178 -894.41059 -400.30642 437.42514 0.00256 0.00000 0.00000 0.00000 + C 0.99373 2.60458 2.72810 -0.06408 0.06488 -0.09484 245.76971 66.75547 -455.71923 0.00499 0.00000 0.00000 0.00000 + C 1.79597 -0.05429 1.80725 0.07441 -0.00959 -0.00939 -326.25577 494.31825 1114.83496 0.00430 0.00000 0.00000 0.00000 + C 2.71494 0.78960 2.74953 -0.02266 0.03151 -0.05203 1606.69457 -639.71271 784.09751 -0.01057 0.00000 0.00000 0.00000 + C 1.78337 1.79274 3.54088 0.08002 -0.08720 0.10889 -620.52324 -160.34573 -129.57214 0.01895 0.00000 0.00000 0.00000 + C 2.77865 2.54196 4.54621 -0.07871 0.11572 -0.10020 -1838.50531 -687.22536 -1014.08933 0.00135 0.00000 0.00000 0.00000 + C 1.68962 1.87998 -0.03382 0.05286 -0.01375 0.03333 702.47918 -366.90265 -1631.93932 0.00880 0.00000 0.00000 0.00000 + C 2.64607 2.73055 0.85569 0.02565 0.00238 0.01721 -1586.23048 631.65596 -1222.17627 -0.01388 0.00000 0.00000 0.00000 + C 1.74153 3.65869 1.74609 -0.02555 -0.05375 0.00896 -19.50089 437.95258 461.66390 -0.00869 0.00000 0.00000 0.00000 + C 2.48647 4.51473 2.69610 0.09109 -0.00671 -0.03719 -802.22805 771.95964 -158.52749 -0.00392 0.00000 0.00000 0.00000 + C 3.48516 1.76222 1.74529 0.00469 -0.00414 0.04283 615.61316 902.50140 524.39287 -0.00058 0.00000 0.00000 0.00000 + C 4.45244 2.65218 2.63207 -0.09127 0.06439 -0.04963 455.43455 -528.24547 227.03359 0.01708 0.00000 0.00000 0.00000 + C 3.51530 0.07233 -0.10725 0.00640 -0.05998 0.09068 298.19855 -689.26283 321.59188 -0.02196 0.00000 0.00000 0.00000 + C 4.36275 0.94802 0.87436 0.01401 -0.00108 -0.05732 843.01508 790.85495 136.20605 0.01163 0.00000 0.00000 0.00000 +16 +time= 261.000 (fs) Energy= -92.25616 (Hartree) Temperature= 810.081 (Given Temp.= 838.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.16552 3.49721 3.59534 -0.05346 0.02393 -0.00812 1026.96107 -73.06541 1059.57507 0.00143 0.00000 0.00000 0.00000 + C 0.99344 4.48328 4.40237 -0.05048 -0.04072 0.07192 -185.49267 -611.51616 -205.39065 -0.01011 0.00000 0.00000 0.00000 + C -0.00361 1.71469 1.83580 0.03048 -0.00751 0.01243 -706.13084 -467.52650 547.58363 0.00021 0.00000 0.00000 0.00000 + C 0.99349 2.60784 2.71989 -0.06021 0.05688 -0.08120 -23.73832 326.45825 -820.93466 0.00504 0.00000 0.00000 0.00000 + C 1.79586 -0.04994 1.81755 0.07407 -0.01361 -0.02060 -11.23286 434.69345 1030.03376 0.00426 0.00000 0.00000 0.00000 + C 2.72942 0.78475 2.75493 -0.02483 0.03722 -0.05018 1448.12353 -485.64109 540.47295 -0.01244 0.00000 0.00000 0.00000 + C 1.78067 1.78767 3.54405 0.07956 -0.08016 0.09598 -270.52556 -506.84650 316.40386 0.01834 0.00000 0.00000 0.00000 + C 2.75785 2.54006 4.53243 -0.06154 0.10977 -0.07951 -2080.27277 -190.26418 -1377.67249 0.00387 0.00000 0.00000 0.00000 + C 1.69850 1.87590 -0.04811 0.03677 -0.01186 0.04459 887.33385 -407.41846 -1429.20965 0.01028 0.00000 0.00000 0.00000 + C 2.63191 2.73670 0.84467 0.04044 -0.00226 0.02851 -1416.03714 614.75550 -1101.79049 -0.01602 0.00000 0.00000 0.00000 + C 1.74031 3.66071 1.75087 -0.02926 -0.04978 -0.00050 -121.95048 201.90045 478.39088 -0.00743 0.00000 0.00000 0.00000 + C 2.48247 4.52185 2.69307 0.10437 -0.02178 -0.03480 -399.81057 712.41128 -302.73412 -0.00257 0.00000 0.00000 0.00000 + C 3.49125 1.77070 1.75204 -0.00059 -0.00840 0.03326 609.08652 847.92527 675.65738 -0.00141 0.00000 0.00000 0.00000 + C 4.45311 2.64973 2.63224 -0.08958 0.06979 -0.04661 67.11343 -245.69051 16.39738 0.01905 0.00000 0.00000 0.00000 + C 3.51842 0.06329 -0.10050 -0.00205 -0.05255 0.08570 311.83660 -903.50874 674.99085 -0.02459 0.00000 0.00000 0.00000 + C 4.37139 0.95555 0.87334 0.00523 -0.00802 -0.04992 864.73619 753.33334 -101.77370 0.01209 0.00000 0.00000 0.00000 +16 +time= 262.000 (fs) Energy= -92.26533 (Hartree) Temperature= 836.772 (Given Temp.= 837.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.17320 3.49748 3.60517 -0.06105 0.01940 -0.01894 768.09766 26.61774 982.37877 0.00213 0.00000 0.00000 0.00000 + C 0.98963 4.47577 4.40331 -0.03931 -0.03058 0.07613 -381.85789 -751.19204 94.08423 -0.00924 0.00000 0.00000 0.00000 + C -0.00914 1.70990 1.84155 0.02285 0.00708 -0.00865 -553.10687 -478.71798 574.88531 -0.00158 0.00000 0.00000 0.00000 + C 0.99083 2.61327 2.70873 -0.05163 0.04370 -0.06165 -266.23146 542.93045 -1115.76274 0.00476 0.00000 0.00000 0.00000 + C 1.79876 -0.04633 1.82659 0.06804 -0.01525 -0.03211 289.37803 361.26366 903.55189 0.00335 0.00000 0.00000 0.00000 + C 2.74229 0.78160 2.75808 -0.02435 0.04083 -0.04549 1287.63685 -315.01141 314.60926 -0.01350 0.00000 0.00000 0.00000 + C 1.78130 1.77957 3.55096 0.07259 -0.06643 0.07366 63.11448 -810.52619 691.59385 0.01672 0.00000 0.00000 0.00000 + C 2.73542 2.54268 4.51601 -0.04039 0.09927 -0.05452 -2242.62543 261.81675 -1642.51222 0.00589 0.00000 0.00000 0.00000 + C 1.70849 1.87152 -0.06001 0.01836 -0.00821 0.05206 999.56482 -438.72292 -1189.48487 0.01126 0.00000 0.00000 0.00000 + C 2.61998 2.74250 0.83526 0.05182 -0.00695 0.03858 -1193.15568 579.78970 -940.78123 -0.01734 0.00000 0.00000 0.00000 + C 1.73796 3.66062 1.75543 -0.03111 -0.04357 -0.01001 -235.08185 -8.29103 456.23038 -0.00583 0.00000 0.00000 0.00000 + C 2.48287 4.52780 2.68876 0.11351 -0.03677 -0.03081 39.64940 594.38126 -431.26925 -0.00126 0.00000 0.00000 0.00000 + C 3.49707 1.77849 1.75986 -0.00566 -0.01135 0.02191 581.64231 778.40750 781.96677 -0.00196 0.00000 0.00000 0.00000 + C 4.45013 2.65020 2.63051 -0.08130 0.06991 -0.03823 -298.07657 46.85339 -173.22712 0.02004 0.00000 0.00000 0.00000 + C 3.52132 0.05250 -0.09056 -0.01100 -0.04336 0.07702 290.84826 -1078.90344 993.61282 -0.02552 0.00000 0.00000 0.00000 + C 4.37990 0.96245 0.87034 -0.00269 -0.01634 -0.03828 850.20395 689.30457 -299.87585 0.01208 0.00000 0.00000 0.00000 +16 +time= 263.000 (fs) Energy= -92.27592 (Hartree) Temperature= 898.076 (Given Temp.= 836.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.17809 3.49851 3.61381 -0.06724 0.01462 -0.02917 489.35559 103.68730 864.68028 0.00233 0.00000 0.00000 0.00000 + C 0.98438 4.46733 4.40730 -0.02713 -0.01945 0.07776 -524.80148 -844.14747 398.21413 -0.00780 0.00000 0.00000 0.00000 + C -0.01352 1.70560 1.84671 0.01632 0.02101 -0.02896 -437.25826 -430.51351 515.80343 -0.00256 0.00000 0.00000 0.00000 + C 0.98619 2.62024 2.69554 -0.04103 0.02764 -0.03907 -463.86311 696.94847 -1319.13485 0.00407 0.00000 0.00000 0.00000 + C 1.80429 -0.04349 1.83395 0.05720 -0.01460 -0.04284 553.13625 284.15948 735.84739 0.00179 0.00000 0.00000 0.00000 + C 2.75365 0.78023 2.75925 -0.02198 0.04250 -0.03874 1135.86543 -136.96441 117.20341 -0.01399 0.00000 0.00000 0.00000 + C 1.78485 1.76911 3.56057 0.06134 -0.04892 0.04512 354.71130 -1046.13870 960.88355 0.01468 0.00000 0.00000 0.00000 + C 2.71230 2.54920 4.49805 -0.01709 0.08592 -0.02726 -2312.60147 652.48799 -1795.13117 0.00729 0.00000 0.00000 0.00000 + C 1.71882 1.86698 -0.06930 -0.00012 -0.00376 0.05563 1032.69991 -454.08076 -929.44148 0.01152 0.00000 0.00000 0.00000 + C 2.61065 2.74777 0.82780 0.05936 -0.01154 0.04692 -933.41782 527.22319 -745.64123 -0.01793 0.00000 0.00000 0.00000 + C 1.73445 3.65878 1.75940 -0.03040 -0.03549 -0.01902 -350.91306 -184.67822 396.56637 -0.00405 0.00000 0.00000 0.00000 + C 2.48785 4.53200 2.68338 0.11686 -0.05024 -0.02491 497.88621 420.46607 -538.23690 -0.00028 0.00000 0.00000 0.00000 + C 3.50242 1.78548 1.76824 -0.01043 -0.01295 0.00949 534.88178 699.76633 837.99186 -0.00216 0.00000 0.00000 0.00000 + C 4.44398 2.65347 2.62730 -0.06749 0.06516 -0.02578 -614.51811 327.58983 -320.99333 0.02029 0.00000 0.00000 0.00000 + C 3.52367 0.04040 -0.07792 -0.01933 -0.03244 0.06482 234.53669 -1209.95354 1263.95879 -0.02499 0.00000 0.00000 0.00000 + C 4.38794 0.96839 0.86592 -0.00984 -0.02544 -0.02344 804.30014 594.14794 -442.57024 0.01179 0.00000 0.00000 0.00000 +16 +time= 264.000 (fs) Energy= -92.28540 (Hartree) Temperature= 954.117 (Given Temp.= 835.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.18006 3.50009 3.62092 -0.07119 0.01008 -0.03767 196.94645 158.03115 710.34187 0.00246 0.00000 0.00000 0.00000 + C 0.97825 4.45844 4.41426 -0.01513 -0.00803 0.07661 -612.45842 -888.10897 696.23473 -0.00605 0.00000 0.00000 0.00000 + C -0.01704 1.70232 1.85047 0.01205 0.03283 -0.04664 -352.67484 -327.98250 376.85854 -0.00236 0.00000 0.00000 0.00000 + C 0.98009 2.62803 2.68132 -0.03071 0.01107 -0.01643 -610.32796 779.21768 -1422.33768 0.00307 0.00000 0.00000 0.00000 + C 1.81191 -0.04136 1.83926 0.04258 -0.01193 -0.05164 761.82818 212.69101 531.55212 -0.00022 0.00000 0.00000 0.00000 + C 2.76365 0.78063 2.75881 -0.01874 0.04233 -0.03079 999.68418 40.28123 -44.64904 -0.01411 0.00000 0.00000 0.00000 + C 1.79073 1.75710 3.57160 0.04795 -0.03026 0.01387 588.45793 -1200.98303 1103.24914 0.01247 0.00000 0.00000 0.00000 + C 2.68945 2.55893 4.47975 0.00609 0.07065 0.00003 -2284.88736 972.52548 -1830.63761 0.00799 0.00000 0.00000 0.00000 + C 1.72871 1.86247 -0.07596 -0.01640 0.00027 0.05570 989.31147 -450.85484 -665.53216 0.01097 0.00000 0.00000 0.00000 + C 2.60411 2.75235 0.82256 0.06294 -0.01608 0.05308 -653.87835 457.96312 -524.67604 -0.01795 0.00000 0.00000 0.00000 + C 1.72986 3.65557 1.76243 -0.02666 -0.02623 -0.02698 -459.04849 -321.15941 302.84147 -0.00241 0.00000 0.00000 0.00000 + C 2.49735 4.53399 2.67721 0.11344 -0.06101 -0.01704 950.39802 198.99591 -616.71140 0.00040 0.00000 0.00000 0.00000 + C 3.50713 1.79166 1.77666 -0.01465 -0.01338 -0.00326 470.57218 617.59276 841.24532 -0.00207 0.00000 0.00000 0.00000 + C 4.43537 2.65924 2.62318 -0.04977 0.05650 -0.01099 -861.79930 577.17748 -412.07715 0.01999 0.00000 0.00000 0.00000 + C 3.52514 0.02749 -0.06319 -0.02592 -0.02000 0.04954 146.75024 -1291.22303 1473.42046 -0.02361 0.00000 0.00000 0.00000 + C 4.39525 0.97305 0.86073 -0.01633 -0.03465 -0.00672 731.12608 465.83598 -519.12256 0.01143 0.00000 0.00000 0.00000 +16 +time= 265.000 (fs) Energy= -92.29239 (Hartree) Temperature= 979.756 (Given Temp.= 834.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.17907 3.50201 3.62619 -0.07224 0.00623 -0.04381 -99.39105 191.60676 527.70517 0.00287 0.00000 0.00000 0.00000 + C 0.97178 4.44961 4.42403 -0.00426 0.00287 0.07214 -647.70424 -883.63000 976.69677 -0.00423 0.00000 0.00000 0.00000 + C -0.01993 1.70050 1.85219 0.01040 0.04183 -0.06047 -288.89478 -181.81483 172.00206 -0.00126 0.00000 0.00000 0.00000 + C 0.97300 2.63594 2.66703 -0.02211 -0.00420 0.00393 -708.71197 790.55376 -1428.92168 0.00177 0.00000 0.00000 0.00000 + C 1.82093 -0.03981 1.84226 0.02565 -0.00766 -0.05738 902.09740 154.88314 299.91543 -0.00230 0.00000 0.00000 0.00000 + C 2.77247 0.78272 2.75713 -0.01540 0.04059 -0.02256 881.71069 209.36309 -167.56052 -0.01419 0.00000 0.00000 0.00000 + C 1.79831 1.74436 3.58273 0.03414 -0.01244 -0.01668 757.78842 -1273.27826 1112.61255 0.01050 0.00000 0.00000 0.00000 + C 2.66781 2.57110 4.46221 0.02722 0.05433 0.02527 -2163.61910 1216.82058 -1753.34267 0.00816 0.00000 0.00000 0.00000 + C 1.73752 1.85816 -0.08008 -0.02867 0.00291 0.05301 881.27147 -431.26044 -412.14720 0.00946 0.00000 0.00000 0.00000 + C 2.60039 2.75608 0.81968 0.06263 -0.02056 0.05670 -371.42449 372.98456 -287.86533 -0.01752 0.00000 0.00000 0.00000 + C 1.72439 3.65142 1.76423 -0.01999 -0.01659 -0.03335 -547.45099 -414.29497 180.69944 -0.00108 0.00000 0.00000 0.00000 + C 2.51105 4.53342 2.67061 0.10307 -0.06818 -0.00732 1369.48953 -56.85990 -659.78038 0.00111 0.00000 0.00000 0.00000 + C 3.51104 1.79703 1.78458 -0.01808 -0.01265 -0.01549 391.52493 536.80133 792.35870 -0.00168 0.00000 0.00000 0.00000 + C 4.42510 2.66705 2.61878 -0.03011 0.04512 0.00425 -1026.71674 780.90304 -439.33000 0.01927 0.00000 0.00000 0.00000 + C 3.52549 0.01431 -0.04707 -0.03013 -0.00641 0.03196 35.75598 -1318.16538 1611.51502 -0.02188 0.00000 0.00000 0.00000 + C 4.40159 0.97610 0.85548 -0.02190 -0.04299 0.01033 634.27493 305.38751 -524.55736 0.01101 0.00000 0.00000 0.00000 +16 +time= 266.000 (fs) Energy= -92.29677 (Hartree) Temperature= 968.381 (Given Temp.= 833.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.17519 3.50409 3.62947 -0.07007 0.00339 -0.04686 -387.46916 208.04013 327.69907 0.00360 0.00000 0.00000 0.00000 + C 0.96540 4.44126 4.43629 0.00482 0.01261 0.06410 -637.23455 -834.72236 1226.62068 -0.00258 0.00000 0.00000 0.00000 + C -0.02228 1.70045 1.85139 0.01100 0.04778 -0.06975 -234.47893 -5.34920 -80.17723 0.00043 0.00000 0.00000 0.00000 + C 0.96532 2.64333 2.65351 -0.01577 -0.01712 0.02061 -767.87805 739.15339 -1351.95833 0.00002 0.00000 0.00000 0.00000 + C 1.83060 -0.03865 1.84281 0.00781 -0.00218 -0.05918 967.21097 116.71656 54.79190 -0.00399 0.00000 0.00000 0.00000 + C 2.78028 0.78636 2.75461 -0.01281 0.03755 -0.01490 781.57267 364.07194 -251.79167 -0.01436 0.00000 0.00000 0.00000 + C 1.80694 1.73167 3.59270 0.02084 0.00340 -0.04350 863.40434 -1269.64935 997.34628 0.00891 0.00000 0.00000 0.00000 + C 2.64821 2.58494 4.44645 0.04478 0.03719 0.04662 -1960.89925 1383.97486 -1576.13953 0.00780 0.00000 0.00000 0.00000 + C 1.74480 1.85414 -0.08188 -0.03610 0.00374 0.04855 727.48963 -401.58619 -180.15242 0.00713 0.00000 0.00000 0.00000 + C 2.59937 2.75881 0.81922 0.05877 -0.02492 0.05761 -102.17633 273.26830 -46.25551 -0.01662 0.00000 0.00000 0.00000 + C 1.71834 3.64678 1.76461 -0.01087 -0.00740 -0.03757 -604.95170 -464.21569 37.88432 -0.00008 0.00000 0.00000 0.00000 + C 2.52832 4.53012 2.66400 0.08659 -0.07128 0.00365 1727.81446 -330.84903 -661.26894 0.00195 0.00000 0.00000 0.00000 + C 3.51406 1.80165 1.79153 -0.02031 -0.01098 -0.02635 301.54924 462.05817 695.61289 -0.00101 0.00000 0.00000 0.00000 + C 4.41405 2.67635 2.61475 -0.01035 0.03214 0.01843 -1104.64380 929.47657 -403.44409 0.01824 0.00000 0.00000 0.00000 + C 3.52462 0.00143 -0.03035 -0.03171 0.00787 0.01299 -87.74990 -1288.20071 1671.66517 -0.01989 0.00000 0.00000 0.00000 + C 4.40678 0.97728 0.85088 -0.02631 -0.04972 0.02601 518.44038 117.81261 -460.43257 0.01045 0.00000 0.00000 0.00000 +16 +time= 267.000 (fs) Energy= -92.29924 (Hartree) Temperature= 927.590 (Given Temp.= 832.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.16865 3.50621 3.63071 -0.06456 0.00181 -0.04657 -654.14892 212.22550 123.83427 0.00453 0.00000 0.00000 0.00000 + C 0.95950 4.43378 4.45062 0.01168 0.02065 0.05231 -590.18376 -748.04888 1432.59187 -0.00121 0.00000 0.00000 0.00000 + C -0.02408 1.70232 1.84780 0.01308 0.05076 -0.07407 -179.88170 187.64109 -358.94210 0.00217 0.00000 0.00000 0.00000 + C 0.95734 2.64970 2.64141 -0.01153 -0.02714 0.03310 -798.45191 637.31450 -1210.07609 -0.00191 0.00000 0.00000 0.00000 + C 1.84017 -0.03762 1.84094 -0.00959 0.00397 -0.05671 956.79800 102.30288 -187.07795 -0.00522 0.00000 0.00000 0.00000 + C 2.78724 0.79136 2.75160 -0.01154 0.03352 -0.00869 695.79759 499.63561 -301.24992 -0.01449 0.00000 0.00000 0.00000 + C 1.81604 1.71965 3.60048 0.00852 0.01659 -0.06434 910.16499 -1201.36133 778.02411 0.00710 0.00000 0.00000 0.00000 + C 2.63126 2.59968 4.43326 0.05800 0.01946 0.06267 -1694.82206 1473.84857 -1319.32580 0.00791 0.00000 0.00000 0.00000 + C 1.75030 1.85044 -0.08164 -0.03865 0.00294 0.04335 549.84131 -369.57853 23.90503 0.00452 0.00000 0.00000 0.00000 + C 2.60077 2.76041 0.82110 0.05184 -0.02910 0.05570 139.88093 160.08692 188.66442 -0.01531 0.00000 0.00000 0.00000 + C 1.71211 3.64204 1.76345 -0.00000 0.00027 -0.03909 -622.77592 -474.53438 -115.86068 0.00052 0.00000 0.00000 0.00000 + C 2.54835 4.52406 2.65782 0.06566 -0.07023 0.01481 2003.04458 -605.33425 -617.93440 0.00308 0.00000 0.00000 0.00000 + C 3.51612 1.80562 1.79712 -0.02104 -0.00840 -0.03514 206.23676 397.10096 558.74136 -0.00021 0.00000 0.00000 0.00000 + C 4.40307 2.68653 2.61163 0.00787 0.01843 0.03032 -1098.67269 1018.66865 -311.50237 0.01703 0.00000 0.00000 0.00000 + C 3.52249 -0.01058 -0.01384 -0.03050 0.02227 -0.00611 -212.30511 -1201.03811 1651.58425 -0.01829 0.00000 0.00000 0.00000 + C 4.41067 0.97639 0.84752 -0.02905 -0.05408 0.03874 389.47791 -88.92920 -335.37600 0.00979 0.00000 0.00000 0.00000 +16 +time= 268.000 (fs) Energy= -92.30076 (Hartree) Temperature= 871.691 (Given Temp.= 831.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.15978 3.50831 3.63001 -0.05614 0.00131 -0.04300 -886.68315 209.84356 -69.99097 0.00550 0.00000 0.00000 0.00000 + C 0.95433 4.42746 4.46643 0.01627 0.02694 0.03688 -517.19311 -632.26286 1581.39228 -0.00013 0.00000 0.00000 0.00000 + C -0.02527 1.70617 1.84138 0.01556 0.05091 -0.07327 -119.17410 384.27142 -642.84159 0.00362 0.00000 0.00000 0.00000 + C 0.94923 2.65469 2.63118 -0.00879 -0.03404 0.04129 -810.20801 499.25034 -1023.34029 -0.00368 0.00000 0.00000 0.00000 + C 1.84893 -0.03649 1.83685 -0.02544 0.01042 -0.04989 876.12855 113.46083 -408.30052 -0.00592 0.00000 0.00000 0.00000 + C 2.79343 0.79749 2.74837 -0.01178 0.02888 -0.00447 618.66692 612.91342 -323.27742 -0.01448 0.00000 0.00000 0.00000 + C 1.82509 1.70883 3.60532 -0.00295 0.02720 -0.07802 904.74521 -1082.15358 483.70842 0.00514 0.00000 0.00000 0.00000 + C 2.61740 2.61455 4.42318 0.06682 0.00146 0.07278 -1386.15438 1487.63159 -1008.24729 0.00829 0.00000 0.00000 0.00000 + C 1.75399 1.84702 -0.07966 -0.03698 0.00079 0.03834 369.44170 -341.97367 198.09332 0.00201 0.00000 0.00000 0.00000 + C 2.60421 2.76076 0.82516 0.04254 -0.03289 0.05102 343.38221 34.95069 405.58414 -0.01361 0.00000 0.00000 0.00000 + C 1.70615 3.63750 1.76076 0.01161 0.00552 -0.03751 -595.59338 -453.12488 -268.93306 0.00066 0.00000 0.00000 0.00000 + C 2.57016 4.51543 2.65251 0.04234 -0.06522 0.02486 2180.90163 -863.31692 -531.09554 0.00439 0.00000 0.00000 0.00000 + C 3.51724 1.80907 1.80104 -0.01997 -0.00525 -0.04122 112.06528 345.32916 392.12750 0.00058 0.00000 0.00000 0.00000 + C 4.39288 2.69702 2.60988 0.02355 0.00473 0.03937 -1018.82927 1048.21299 -175.32500 0.01565 0.00000 0.00000 0.00000 + C 3.51923 -0.02117 0.00171 -0.02670 0.03595 -0.02410 -326.41793 -1058.86420 1554.57512 -0.01712 0.00000 0.00000 0.00000 + C 4.41322 0.97335 0.84588 -0.02991 -0.05560 0.04735 254.92184 -304.16788 -164.12910 0.00910 0.00000 0.00000 0.00000 +16 +time= 269.000 (fs) Energy= -92.30215 (Hartree) Temperature= 814.166 (Given Temp.= 830.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.14903 3.51037 3.62760 -0.04541 0.00148 -0.03649 -1074.79135 205.65058 -240.90866 0.00642 0.00000 0.00000 0.00000 + C 0.95004 4.42250 4.48304 0.01877 0.03158 0.01846 -428.71044 -495.86579 1661.03597 0.00063 0.00000 0.00000 0.00000 + C -0.02578 1.71190 1.83227 0.01760 0.04841 -0.06740 -51.03590 573.00872 -911.01399 0.00457 0.00000 0.00000 0.00000 + C 0.94113 2.65809 2.62306 -0.00680 -0.03786 0.04542 -810.18561 339.42197 -811.58194 -0.00497 0.00000 0.00000 0.00000 + C 1.85628 -0.03499 1.83093 -0.03876 0.01659 -0.03919 734.81146 150.31879 -592.22910 -0.00594 0.00000 0.00000 0.00000 + C 2.79886 0.80451 2.74509 -0.01361 0.02390 -0.00248 543.87259 702.53279 -327.25678 -0.01435 0.00000 0.00000 0.00000 + C 1.83362 1.69958 3.60679 -0.01393 0.03551 -0.08441 853.09569 -924.97624 146.87623 0.00297 0.00000 0.00000 0.00000 + C 2.60684 2.62883 4.41648 0.07161 -0.01623 0.07687 -1055.13394 1427.98999 -669.78898 0.00852 0.00000 0.00000 0.00000 + C 1.75603 1.84378 -0.07621 -0.03209 -0.00214 0.03417 203.70116 -324.05845 344.34559 0.00010 0.00000 0.00000 0.00000 + C 2.60921 2.75976 0.83110 0.03150 -0.03583 0.04373 500.31481 -99.86348 594.00115 -0.01164 0.00000 0.00000 0.00000 + C 1.70093 3.63339 1.75668 0.02295 0.00764 -0.03257 -522.52234 -411.21963 -408.93549 0.00059 0.00000 0.00000 0.00000 + C 2.59273 4.50453 2.64844 0.01875 -0.05648 0.03225 2256.40812 -1089.43904 -407.36270 0.00541 0.00000 0.00000 0.00000 + C 3.51750 1.81216 1.80312 -0.01696 -0.00175 -0.04415 26.36967 308.67734 208.12003 0.00134 0.00000 0.00000 0.00000 + C 4.38409 2.70723 2.60979 0.03606 -0.00834 0.04522 -878.88782 1021.06833 -8.55129 0.01379 0.00000 0.00000 0.00000 + C 3.51503 -0.02984 0.01559 -0.02078 0.04803 -0.03978 -420.06909 -867.31986 1388.79104 -0.01586 0.00000 0.00000 0.00000 + C 4.41445 0.96819 0.84623 -0.02887 -0.05404 0.05113 122.76300 -515.92602 34.45894 0.00842 0.00000 0.00000 0.00000 +16 +time= 270.000 (fs) Energy= -92.30383 (Hartree) Temperature= 763.427 (Given Temp.= 829.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.13692 3.51239 3.62382 -0.03333 0.00178 -0.02783 -1211.40801 202.50687 -378.13924 0.00714 0.00000 0.00000 0.00000 + C 0.94670 4.41903 4.49967 0.01940 0.03486 -0.00203 -334.04927 -346.56220 1662.77966 0.00109 0.00000 0.00000 0.00000 + C -0.02555 1.71933 1.82083 0.01870 0.04344 -0.05676 22.37822 743.58323 -1143.89738 0.00499 0.00000 0.00000 0.00000 + C 0.93311 2.65980 2.61713 -0.00501 -0.03864 0.04593 -802.24255 171.35337 -592.58549 -0.00573 0.00000 0.00000 0.00000 + C 1.86173 -0.03288 1.82368 -0.04891 0.02189 -0.02538 545.88482 210.69687 -724.99956 -0.00532 0.00000 0.00000 0.00000 + C 2.80351 0.81220 2.74186 -0.01679 0.01907 -0.00291 465.01267 768.32957 -323.16618 -0.01405 0.00000 0.00000 0.00000 + C 1.84122 1.69217 3.60478 -0.02454 0.04184 -0.08405 759.40904 -741.00120 -201.10035 0.00053 0.00000 0.00000 0.00000 + C 2.59965 2.64183 4.41318 0.07280 -0.03257 0.07502 -719.34609 1299.71353 -329.78017 0.00854 0.00000 0.00000 0.00000 + C 1.75668 1.84060 -0.07154 -0.02517 -0.00547 0.03105 64.99492 -318.63002 467.25558 -0.00097 0.00000 0.00000 0.00000 + C 2.61527 2.75736 0.83854 0.01963 -0.03761 0.03412 605.79058 -240.51730 744.65270 -0.00946 0.00000 0.00000 0.00000 + C 1.69686 3.62977 1.75145 0.03311 0.00644 -0.02432 -406.83050 -362.44460 -522.95433 0.00070 0.00000 0.00000 0.00000 + C 2.61506 4.49183 2.64584 -0.00329 -0.04436 0.03595 2233.44263 -1270.29211 -259.31305 0.00556 0.00000 0.00000 0.00000 + C 3.51707 1.81504 1.80333 -0.01214 0.00154 -0.04389 -43.38853 287.96129 20.25993 0.00205 0.00000 0.00000 0.00000 + C 4.37714 2.71665 2.61154 0.04522 -0.02013 0.04799 -694.58156 942.54375 174.50755 0.01110 0.00000 0.00000 0.00000 + C 3.51017 -0.03620 0.02726 -0.01334 0.05743 -0.05210 -485.71150 -635.22296 1166.93350 -0.01393 0.00000 0.00000 0.00000 + C 4.41445 0.96107 0.84862 -0.02614 -0.04949 0.04988 0.64513 -712.01810 239.54683 0.00777 0.00000 0.00000 0.00000 +16 +time= 271.000 (fs) Energy= -92.30586 (Hartree) Temperature= 722.137 (Given Temp.= 828.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12398 3.51440 3.61907 -0.02079 0.00178 -0.01785 -1293.63336 200.89885 -474.44360 0.00760 0.00000 0.00000 0.00000 + C 0.94429 4.41713 4.51549 0.01842 0.03720 -0.02336 -241.12304 -190.51250 1582.16885 0.00130 0.00000 0.00000 0.00000 + C -0.02458 1.72820 1.80759 0.01864 0.03620 -0.04215 97.01360 886.96339 -1323.95901 0.00500 0.00000 0.00000 0.00000 + C 0.92523 2.65988 2.61332 -0.00287 -0.03662 0.04353 -787.69966 7.60619 -381.22455 -0.00596 0.00000 0.00000 0.00000 + C 1.86498 -0.02998 1.81572 -0.05538 0.02574 -0.00954 324.30878 290.07162 -796.31306 -0.00433 0.00000 0.00000 0.00000 + C 2.80728 0.82032 2.73865 -0.02103 0.01457 -0.00542 376.83547 812.09484 -321.08864 -0.01348 0.00000 0.00000 0.00000 + C 1.84749 1.68678 3.59945 -0.03461 0.04636 -0.07790 627.11575 -539.59246 -532.49594 -0.00207 0.00000 0.00000 0.00000 + C 2.59571 2.65294 4.41306 0.07099 -0.04637 0.06787 -393.70416 1111.52370 -12.18563 0.00845 0.00000 0.00000 0.00000 + C 1.75628 1.83733 -0.06582 -0.01716 -0.00899 0.02893 -39.68031 -326.92746 572.38117 -0.00147 0.00000 0.00000 0.00000 + C 2.62185 2.75354 0.84705 0.00762 -0.03784 0.02278 658.80659 -382.18397 850.14500 -0.00706 0.00000 0.00000 0.00000 + C 1.69431 3.62656 1.74546 0.04147 0.00203 -0.01319 -255.28015 -320.66248 -598.79000 0.00107 0.00000 0.00000 0.00000 + C 2.63629 4.47789 2.64482 -0.02280 -0.02947 0.03552 2123.06090 -1394.53972 -102.82189 0.00477 0.00000 0.00000 0.00000 + C 3.51616 1.81786 1.80174 -0.00575 0.00412 -0.04043 -90.66525 281.67293 -158.33721 0.00257 0.00000 0.00000 0.00000 + C 4.37233 2.72485 2.61515 0.05106 -0.03005 0.04790 -481.56342 820.18356 360.87667 0.00790 0.00000 0.00000 0.00000 + C 3.50499 -0.03995 0.03632 -0.00511 0.06324 -0.06019 -518.62673 -375.32704 905.35163 -0.01142 0.00000 0.00000 0.00000 + C 4.41340 0.95226 0.85293 -0.02222 -0.04210 0.04401 -105.16500 -881.26946 430.73622 0.00713 0.00000 0.00000 0.00000 +16 +time= 272.000 (fs) Energy= -92.30802 (Hartree) Temperature= 688.321 (Given Temp.= 827.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11076 3.51640 3.61381 -0.00874 0.00127 -0.00753 -1322.31788 199.51892 -526.42809 0.00776 0.00000 0.00000 0.00000 + C 0.94273 4.41681 4.52969 0.01605 0.03866 -0.04419 -156.35014 -31.78640 1419.58809 0.00119 0.00000 0.00000 0.00000 + C -0.02290 1.73816 1.79321 0.01761 0.02707 -0.02463 168.13606 995.38117 -1437.78190 0.00483 0.00000 0.00000 0.00000 + C 0.91758 2.65847 2.61143 -0.00015 -0.03214 0.03890 -765.61989 -140.81237 -188.85804 -0.00564 0.00000 0.00000 0.00000 + C 1.86584 -0.02616 1.80771 -0.05797 0.02753 0.00703 86.20737 381.80551 -800.84313 -0.00320 0.00000 0.00000 0.00000 + C 2.81004 0.82868 2.73536 -0.02586 0.01070 -0.00953 275.47075 836.22104 -329.35086 -0.01264 0.00000 0.00000 0.00000 + C 1.85209 1.68349 3.59121 -0.04365 0.04913 -0.06728 460.03298 -328.82461 -824.91947 -0.00461 0.00000 0.00000 0.00000 + C 2.59482 2.66171 4.41569 0.06661 -0.05650 0.05658 -89.72531 876.24279 262.80044 0.00814 0.00000 0.00000 0.00000 + C 1.75521 1.83384 -0.05917 -0.00888 -0.01239 0.02746 -107.52215 -349.19953 664.70578 -0.00183 0.00000 0.00000 0.00000 + C 2.62847 2.74835 0.85610 -0.00379 -0.03624 0.01034 661.22022 -518.81551 905.66387 -0.00444 0.00000 0.00000 0.00000 + C 1.69354 3.62357 1.73919 0.04754 -0.00482 -0.00003 -76.67660 -298.63707 -626.57161 0.00160 0.00000 0.00000 0.00000 + C 2.65569 4.46335 2.64527 -0.03940 -0.01264 0.03119 1939.54883 -1453.85973 45.17258 0.00357 0.00000 0.00000 0.00000 + C 3.51506 1.82072 1.79859 0.00175 0.00557 -0.03417 -110.13990 286.32587 -315.23513 0.00285 0.00000 0.00000 0.00000 + C 4.36978 2.73149 2.62054 0.05384 -0.03759 0.04532 -254.43999 663.44961 539.03485 0.00470 0.00000 0.00000 0.00000 + C 3.49981 -0.04098 0.04255 0.00324 0.06470 -0.06347 -517.14681 -103.31009 622.83474 -0.00870 0.00000 0.00000 0.00000 + C 4.41150 0.94212 0.85883 -0.01764 -0.03230 0.03430 -190.67753 -1013.69960 590.18790 0.00643 0.00000 0.00000 0.00000 +16 +time= 273.000 (fs) Energy= -92.31009 (Hartree) Temperature= 658.347 (Given Temp.= 826.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09774 3.51836 3.60846 0.00216 0.00024 0.00224 -1301.92727 196.22057 -534.73248 0.00758 0.00000 0.00000 0.00000 + C 0.94188 4.41807 4.54149 0.01244 0.03937 -0.06320 -84.92421 126.01532 1180.67888 0.00080 0.00000 0.00000 0.00000 + C -0.02058 1.74878 1.77844 0.01596 0.01662 -0.00566 232.15203 1062.87219 -1476.76310 0.00487 0.00000 0.00000 0.00000 + C 0.91024 2.65582 2.61120 0.00320 -0.02573 0.03290 -734.01937 -264.94648 -23.52094 -0.00487 0.00000 0.00000 0.00000 + C 1.86432 -0.02139 1.80033 -0.05672 0.02690 0.02289 -152.18758 477.09754 -738.60137 -0.00207 0.00000 0.00000 0.00000 + C 2.81163 0.83712 2.73182 -0.03087 0.00753 -0.01458 159.02148 844.18796 -354.09180 -0.01153 0.00000 0.00000 0.00000 + C 1.85473 1.68233 3.58058 -0.05099 0.05007 -0.05357 263.79009 -116.09156 -1062.42478 -0.00686 0.00000 0.00000 0.00000 + C 2.59665 2.66781 4.42049 0.05998 -0.06203 0.04232 183.50201 610.52401 480.61859 0.00762 0.00000 0.00000 0.00000 + C 1.75382 1.82999 -0.05169 -0.00098 -0.01558 0.02609 -139.06444 -384.59778 747.69033 -0.00211 0.00000 0.00000 0.00000 + C 2.63464 2.74191 0.86519 -0.01395 -0.03283 -0.00235 617.81184 -643.56755 909.17522 -0.00176 0.00000 0.00000 0.00000 + C 1.69473 3.62052 1.73319 0.05113 -0.01315 0.01402 118.84565 -305.53761 -600.28257 0.00213 0.00000 0.00000 0.00000 + C 2.67267 4.44891 2.64696 -0.05306 0.00503 0.02385 1697.96140 -1443.58143 169.41959 0.00214 0.00000 0.00000 0.00000 + C 3.51408 1.82369 1.79419 0.00982 0.00545 -0.02559 -98.54759 296.76160 -440.28355 0.00290 0.00000 0.00000 0.00000 + C 4.36952 2.73632 2.62753 0.05383 -0.04233 0.04062 -25.93729 483.27921 699.57774 0.00172 0.00000 0.00000 0.00000 + C 3.49499 -0.03935 0.04594 0.01132 0.06149 -0.06188 -482.31325 162.92816 339.56321 -0.00608 0.00000 0.00000 0.00000 + C 4.40895 0.93110 0.86587 -0.01288 -0.02067 0.02187 -254.16351 -1101.56412 703.97702 0.00554 0.00000 0.00000 0.00000 +16 +time= 274.000 (fs) Energy= -92.31196 (Hartree) Temperature= 629.614 (Given Temp.= 825.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08535 3.52025 3.60343 0.01127 -0.00101 0.01063 -1239.31019 188.96084 -503.47738 0.00694 0.00000 0.00000 0.00000 + C 0.94157 4.42087 4.55025 0.00792 0.03907 -0.07916 -31.14587 280.09790 875.83227 0.00032 0.00000 0.00000 0.00000 + C -0.01771 1.75964 1.76406 0.01409 0.00547 0.01331 287.04516 1085.99671 -1438.40676 0.00515 0.00000 0.00000 0.00000 + C 0.90333 2.65224 2.61231 0.00700 -0.01798 0.02628 -690.70405 -358.23176 110.66528 -0.00377 0.00000 0.00000 0.00000 + C 1.86056 -0.01573 1.79417 -0.05183 0.02373 0.03672 -375.63522 566.13342 -615.29519 -0.00119 0.00000 0.00000 0.00000 + C 2.81190 0.84552 2.72783 -0.03564 0.00503 -0.01977 27.33874 839.58104 -398.43530 -0.01016 0.00000 0.00000 0.00000 + C 1.85519 1.68324 3.56823 -0.05600 0.04918 -0.03807 46.29655 91.33855 -1235.25512 -0.00867 0.00000 0.00000 0.00000 + C 2.60084 2.67115 4.42681 0.05117 -0.06231 0.02651 418.62981 333.94567 632.03926 0.00695 0.00000 0.00000 0.00000 + C 1.75244 1.82567 -0.04347 0.00612 -0.01828 0.02448 -137.34535 -431.82045 822.34518 -0.00233 0.00000 0.00000 0.00000 + C 2.64000 2.73441 0.87381 -0.02226 -0.02776 -0.01452 535.61603 -749.90131 861.95234 0.00083 0.00000 0.00000 0.00000 + C 1.69794 3.61706 1.72800 0.05203 -0.02170 0.02759 320.84995 -346.19863 -518.62550 0.00252 0.00000 0.00000 0.00000 + C 2.68679 4.43528 2.64955 -0.06374 0.02224 0.01463 1412.61978 -1363.42786 258.96047 0.00069 0.00000 0.00000 0.00000 + C 3.51353 1.82675 1.78893 0.01787 0.00367 -0.01546 -54.81747 306.44167 -525.62014 0.00271 0.00000 0.00000 0.00000 + C 4.37145 2.73924 2.63588 0.05148 -0.04411 0.03434 193.00601 291.73655 835.02624 -0.00077 0.00000 0.00000 0.00000 + C 3.49083 -0.03530 0.04669 0.01876 0.05377 -0.05576 -416.58889 405.03266 74.94575 -0.00367 0.00000 0.00000 0.00000 + C 4.40600 0.91971 0.87350 -0.00811 -0.00814 0.00806 -295.85499 -1139.68500 763.34860 0.00444 0.00000 0.00000 0.00000 +16 +time= 275.000 (fs) Energy= -92.31376 (Hartree) Temperature= 602.417 (Given Temp.= 824.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07391 3.52202 3.59903 0.01820 -0.00211 0.01693 -1143.46079 176.98028 -439.96571 0.00575 0.00000 0.00000 0.00000 + C 0.94159 4.42514 4.55545 0.00283 0.03753 -0.09100 2.18391 426.77960 519.73694 -0.00007 0.00000 0.00000 0.00000 + C -0.01439 1.77028 1.75080 0.01231 -0.00582 0.03086 332.43256 1063.91224 -1326.13744 0.00545 0.00000 0.00000 0.00000 + C 0.89699 2.64807 2.61443 0.01102 -0.00953 0.01978 -634.36323 -416.74669 212.67715 -0.00243 0.00000 0.00000 0.00000 + C 1.85486 -0.00934 1.78976 -0.04384 0.01826 0.04742 -570.36821 639.07364 -441.53719 -0.00077 0.00000 0.00000 0.00000 + C 2.81072 0.85378 2.72321 -0.03982 0.00307 -0.02438 -118.18081 825.69103 -462.32463 -0.00850 0.00000 0.00000 0.00000 + C 1.85336 1.68611 3.55484 -0.05825 0.04640 -0.02182 -182.44314 286.62129 -1339.31313 -0.00994 0.00000 0.00000 0.00000 + C 2.60693 2.67183 4.43395 0.04036 -0.05734 0.01036 608.87975 67.80972 713.83520 0.00617 0.00000 0.00000 0.00000 + C 1.75137 1.82079 -0.03459 0.01219 -0.02034 0.02218 -107.00610 -488.58780 888.19590 -0.00239 0.00000 0.00000 0.00000 + C 2.64424 2.72609 0.88150 -0.02825 -0.02146 -0.02520 423.68333 -832.16261 768.23941 0.00320 0.00000 0.00000 0.00000 + C 1.70312 3.61285 1.72415 0.05015 -0.02924 0.03948 518.55104 -420.29136 -385.79466 0.00282 0.00000 0.00000 0.00000 + C 2.69776 4.42310 2.65263 -0.07147 0.03793 0.00455 1097.11025 -1218.26916 307.76385 -0.00060 0.00000 0.00000 0.00000 + C 3.51372 1.82984 1.78326 0.02532 0.00031 -0.00463 19.76672 308.65503 -566.88782 0.00234 0.00000 0.00000 0.00000 + C 4.37539 2.74025 2.64529 0.04718 -0.04304 0.02705 393.67102 100.99678 940.31390 -0.00268 0.00000 0.00000 0.00000 + C 3.48759 -0.02924 0.04515 0.02541 0.04209 -0.04596 -323.72443 606.20134 -153.90268 -0.00142 0.00000 0.00000 0.00000 + C 4.40283 0.90844 0.88116 -0.00334 0.00440 -0.00570 -316.73187 -1126.66332 765.10089 0.00307 0.00000 0.00000 0.00000 +16 +time= 276.000 (fs) Energy= -92.31582 (Hartree) Temperature= 579.639 (Given Temp.= 823.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06367 3.52363 3.59549 0.02277 -0.00256 0.02067 -1024.53048 161.14693 -353.95205 0.00401 0.00000 0.00000 0.00000 + C 0.94172 4.43076 4.55675 -0.00247 0.03430 -0.09781 13.55191 561.75878 130.42913 -0.00030 0.00000 0.00000 0.00000 + C -0.01069 1.78026 1.73931 0.01073 -0.01666 0.04580 369.18950 998.00290 -1148.63972 0.00566 0.00000 0.00000 0.00000 + C 0.89134 2.64368 2.61728 0.01499 -0.00093 0.01385 -564.63514 -439.18568 284.44680 -0.00101 0.00000 0.00000 0.00000 + C 1.84760 -0.00246 1.78744 -0.03358 0.01126 0.05423 -725.51533 687.52766 -231.89376 -0.00085 0.00000 0.00000 0.00000 + C 2.80797 0.86183 2.71778 -0.04316 0.00146 -0.02767 -274.90094 805.24004 -542.83245 -0.00660 0.00000 0.00000 0.00000 + C 1.84925 1.69074 3.54109 -0.05762 0.04182 -0.00578 -411.32456 463.07283 -1374.80458 -0.01065 0.00000 0.00000 0.00000 + C 2.61441 2.67015 4.44123 0.02788 -0.04774 -0.00495 748.41063 -167.56383 727.65681 0.00531 0.00000 0.00000 0.00000 + C 1.75084 1.81527 -0.02516 0.01691 -0.02152 0.01891 -53.38649 -551.98656 943.03117 -0.00217 0.00000 0.00000 0.00000 + C 2.64716 2.71723 0.88785 -0.03151 -0.01457 -0.03355 292.47456 -886.55107 635.76635 0.00521 0.00000 0.00000 0.00000 + C 1.71014 3.60763 1.72204 0.04547 -0.03475 0.04855 701.33410 -522.47706 -210.52648 0.00302 0.00000 0.00000 0.00000 + C 2.70540 4.41293 2.65577 -0.07615 0.05117 -0.00540 764.11917 -1016.68130 314.05481 -0.00164 0.00000 0.00000 0.00000 + C 3.51494 1.83281 1.77763 0.03152 -0.00416 0.00594 121.59818 297.43442 -563.23561 0.00198 0.00000 0.00000 0.00000 + C 4.38108 2.73947 2.65542 0.04141 -0.03945 0.01919 569.33800 -77.69612 1012.80272 -0.00411 0.00000 0.00000 0.00000 + C 3.48551 -0.02172 0.04181 0.03091 0.02756 -0.03376 -207.95323 752.55789 -334.09035 0.00073 0.00000 0.00000 0.00000 + C 4.39965 0.89779 0.88827 0.00158 0.01600 -0.01819 -317.76985 -1064.59983 711.78723 0.00142 0.00000 0.00000 0.00000 +16 +time= 277.000 (fs) Energy= -92.31850 (Hartree) Temperature= 565.550 (Given Temp.= 822.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05474 3.52507 3.59292 0.02498 -0.00203 0.02158 -892.78306 144.27926 -256.56340 0.00175 0.00000 0.00000 0.00000 + C 0.94175 4.43755 4.55404 -0.00754 0.02905 -0.09900 3.09573 678.98503 -271.23920 -0.00036 0.00000 0.00000 0.00000 + C -0.00671 1.78918 1.73012 0.00924 -0.02650 0.05715 398.59965 891.83819 -918.85863 0.00573 0.00000 0.00000 0.00000 + C 0.88652 2.63941 2.62057 0.01859 0.00728 0.00892 -482.09583 -426.42901 329.70951 0.00031 0.00000 0.00000 0.00000 + C 1.83926 0.00460 1.78741 -0.02214 0.00363 0.05676 -833.75693 706.51110 -3.09576 -0.00133 0.00000 0.00000 0.00000 + C 2.80358 0.86963 2.71144 -0.04541 0.00001 -0.02916 -439.30696 779.95829 -634.20335 -0.00446 0.00000 0.00000 0.00000 + C 1.84296 1.69688 3.52763 -0.05409 0.03561 0.00938 -629.12002 614.59678 -1345.50885 -0.01076 0.00000 0.00000 0.00000 + C 2.62274 2.66660 4.44803 0.01432 -0.03461 -0.01850 832.82076 -355.04474 679.67515 0.00443 0.00000 0.00000 0.00000 + C 1.75101 1.80908 -0.01532 0.02027 -0.02150 0.01430 17.32565 -618.40658 983.52685 -0.00157 0.00000 0.00000 0.00000 + C 2.64870 2.70811 0.89261 -0.03179 -0.00774 -0.03876 153.55962 -911.95307 475.31300 0.00672 0.00000 0.00000 0.00000 + C 1.71873 3.60119 1.72198 0.03814 -0.03745 0.05403 858.87608 -643.66438 -5.56680 0.00306 0.00000 0.00000 0.00000 + C 2.70967 4.40522 2.65857 -0.07760 0.06123 -0.01416 426.08302 -770.46092 280.09256 -0.00255 0.00000 0.00000 0.00000 + C 3.51739 1.83550 1.77246 0.03597 -0.00927 0.01528 244.84034 268.83713 -517.52456 0.00174 0.00000 0.00000 0.00000 + C 4.38824 2.73712 2.66593 0.03462 -0.03397 0.01134 715.50163 -234.99285 1051.73829 -0.00518 0.00000 0.00000 0.00000 + C 3.48476 -0.01336 0.03723 0.03507 0.01166 -0.02053 -74.53114 835.13489 -458.18968 0.00288 0.00000 0.00000 0.00000 + C 4.39666 0.88820 0.89438 0.00679 0.02595 -0.02837 -299.10855 -959.18910 610.69487 -0.00042 0.00000 0.00000 0.00000 +16 +time= 278.000 (fs) Energy= -92.32206 (Hartree) Temperature= 563.708 (Given Temp.= 821.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04716 3.52637 3.59133 0.02497 -0.00037 0.01951 -758.07514 130.32337 -159.54002 -0.00093 0.00000 0.00000 0.00000 + C 0.94148 4.44526 4.54741 -0.01201 0.02153 -0.09420 -27.46886 771.26785 -662.91812 -0.00023 0.00000 0.00000 0.00000 + C -0.00249 1.79669 1.72359 0.00753 -0.03479 0.06435 421.40218 750.82736 -652.85224 0.00572 0.00000 0.00000 0.00000 + C 0.88263 2.63560 2.62411 0.02161 0.01471 0.00517 -388.58945 -381.36987 353.58462 0.00136 0.00000 0.00000 0.00000 + C 1.83034 0.01155 1.78968 -0.01060 -0.00367 0.05480 -892.44617 694.62957 227.25322 -0.00196 0.00000 0.00000 0.00000 + C 2.79751 0.87713 2.70415 -0.04645 -0.00143 -0.02847 -607.10237 750.65732 -729.00557 -0.00204 0.00000 0.00000 0.00000 + C 1.83471 1.70424 3.51506 -0.04797 0.02809 0.02308 -825.05781 735.89380 -1257.50549 -0.01025 0.00000 0.00000 0.00000 + C 2.63134 2.66178 4.45382 0.00068 -0.01958 -0.02948 860.09408 -482.61199 579.25936 0.00357 0.00000 0.00000 0.00000 + C 1.75200 1.80225 -0.00527 0.02224 -0.02003 0.00817 99.07118 -682.99179 1004.94550 -0.00068 0.00000 0.00000 0.00000 + C 2.64889 2.69901 0.89561 -0.02886 -0.00163 -0.04034 19.00926 -909.78874 300.29173 0.00762 0.00000 0.00000 0.00000 + C 1.72854 3.59347 1.72412 0.02848 -0.03706 0.05559 981.85606 -772.02271 213.81138 0.00295 0.00000 0.00000 0.00000 + C 2.71062 4.40029 2.66069 -0.07556 0.06749 -0.02072 95.50800 -493.72151 212.14290 -0.00355 0.00000 0.00000 0.00000 + C 3.52121 1.83771 1.76809 0.03820 -0.01441 0.02267 381.82937 220.88535 -436.33070 0.00165 0.00000 0.00000 0.00000 + C 4.39653 2.73348 2.67652 0.02726 -0.02724 0.00390 829.54084 -364.44169 1058.59763 -0.00606 0.00000 0.00000 0.00000 + C 3.48547 -0.00485 0.03198 0.03750 -0.00400 -0.00781 70.70478 851.04190 -524.53810 0.00511 0.00000 0.00000 0.00000 + C 4.39406 0.88002 0.89911 0.01234 0.03368 -0.03561 -260.27595 -818.57823 472.80390 -0.00229 0.00000 0.00000 0.00000 +16 +time= 279.000 (fs) Energy= -92.32650 (Hartree) Temperature= 574.971 (Given Temp.= 820.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04087 3.52761 3.59058 0.02295 0.00235 0.01474 -629.23872 123.82386 -74.74954 -0.00383 0.00000 0.00000 0.00000 + C 0.94073 4.45357 4.53719 -0.01574 0.01182 -0.08342 -75.08735 830.61975 -1021.68249 0.00001 0.00000 0.00000 0.00000 + C 0.00187 1.80251 1.71991 0.00520 -0.04098 0.06699 436.98039 582.23835 -368.24820 0.00558 0.00000 0.00000 0.00000 + C 0.87977 2.63252 2.62773 0.02377 0.02101 0.00267 -286.70114 -308.24782 361.70404 0.00204 0.00000 0.00000 0.00000 + C 1.82131 0.01809 1.79409 0.00007 -0.00988 0.04856 -903.20835 654.40577 441.40888 -0.00240 0.00000 0.00000 0.00000 + C 2.78977 0.88431 2.69596 -0.04613 -0.00297 -0.02553 -773.70846 717.51344 -818.53145 0.00059 0.00000 0.00000 0.00000 + C 1.82481 1.71247 3.50387 -0.03973 0.01968 0.03484 -989.96208 823.12197 -1118.71185 -0.00918 0.00000 0.00000 0.00000 + C 2.63966 2.65633 4.45820 -0.01196 -0.00433 -0.03727 832.06598 -545.05253 438.58196 0.00276 0.00000 0.00000 0.00000 + C 1.75386 1.79485 0.00474 0.02291 -0.01684 0.00037 185.96037 -740.07499 1001.79044 0.00035 0.00000 0.00000 0.00000 + C 2.64790 2.69017 0.89686 -0.02294 0.00333 -0.03816 -98.70957 -883.99763 125.55217 0.00792 0.00000 0.00000 0.00000 + C 1.73917 3.58452 1.72844 0.01703 -0.03376 0.05318 1062.31794 -895.05680 431.66432 0.00271 0.00000 0.00000 0.00000 + C 2.70847 4.39826 2.66189 -0.06986 0.06958 -0.02434 -214.55692 -202.26459 120.22911 -0.00468 0.00000 0.00000 0.00000 + C 3.52644 1.83925 1.76481 0.03797 -0.01900 0.02749 523.34090 154.09213 -328.72303 0.00167 0.00000 0.00000 0.00000 + C 4.40564 2.72885 2.68688 0.01985 -0.02002 -0.00270 910.55267 -462.27071 1036.17083 -0.00691 0.00000 0.00000 0.00000 + C 3.48768 0.00318 0.02661 0.03776 -0.01788 0.00299 220.59230 803.83708 -537.51380 0.00734 0.00000 0.00000 0.00000 + C 4.39205 0.87349 0.90222 0.01815 0.03887 -0.03962 -200.63795 -652.68728 311.05862 -0.00399 0.00000 0.00000 0.00000 +16 +time= 280.000 (fs) Energy= -92.33144 (Hartree) Temperature= 596.064 (Given Temp.= 819.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03573 3.52890 3.59046 0.01932 0.00589 0.00775 -513.90235 128.79377 -12.46509 -0.00678 0.00000 0.00000 0.00000 + C 0.93937 4.46206 4.52394 -0.01862 0.00025 -0.06732 -136.24679 849.44828 -1325.17679 0.00044 0.00000 0.00000 0.00000 + C 0.00631 1.80646 1.71908 0.00197 -0.04457 0.06503 443.05883 395.22013 -83.47623 0.00523 0.00000 0.00000 0.00000 + C 0.87797 2.63039 2.63132 0.02486 0.02597 0.00143 -179.96189 -212.39069 359.76875 0.00239 0.00000 0.00000 0.00000 + C 1.81260 0.02401 1.80032 0.00913 -0.01464 0.03852 -871.28407 591.22133 623.11397 -0.00259 0.00000 0.00000 0.00000 + C 2.78043 0.89111 2.68703 -0.04436 -0.00453 -0.02042 -933.97166 680.21073 -893.92179 0.00331 0.00000 0.00000 0.00000 + C 1.81364 1.72122 3.49449 -0.02997 0.01110 0.04436 -1116.68957 874.13041 -938.41062 -0.00774 0.00000 0.00000 0.00000 + C 2.64721 2.65089 4.46092 -0.02251 0.00963 -0.04135 754.68579 -543.89242 271.70184 0.00212 0.00000 0.00000 0.00000 + C 1.75659 1.78702 0.01443 0.02237 -0.01188 -0.00902 272.73901 -782.95176 968.21478 0.00126 0.00000 0.00000 0.00000 + C 2.64602 2.68177 0.89652 -0.01424 0.00708 -0.03253 -188.28636 -839.92078 -34.06313 0.00769 0.00000 0.00000 0.00000 + C 1.75011 3.57451 1.73476 0.00459 -0.02789 0.04714 1094.66000 -1001.26496 632.45549 0.00236 0.00000 0.00000 0.00000 + C 2.70357 4.39914 2.66206 -0.06053 0.06737 -0.02467 -490.72242 87.22127 16.94706 -0.00581 0.00000 0.00000 0.00000 + C 3.53304 1.83996 1.76275 0.03523 -0.02257 0.02959 659.54586 71.27824 -205.79554 0.00175 0.00000 0.00000 0.00000 + C 4.41524 2.72358 2.69677 0.01272 -0.01302 -0.00816 959.64843 -527.76390 988.88705 -0.00771 0.00000 0.00000 0.00000 + C 3.49134 0.01021 0.02154 0.03560 -0.02880 0.01106 366.47049 702.93650 -506.83160 0.00934 0.00000 0.00000 0.00000 + C 4.39085 0.86877 0.90361 0.02391 0.04144 -0.04049 -119.74330 -472.27614 139.05184 -0.00527 0.00000 0.00000 0.00000 +16 +time= 281.000 (fs) Energy= -92.33621 (Hartree) Temperature= 619.453 (Given Temp.= 818.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03155 3.53038 3.59065 0.01440 0.00979 -0.00073 -417.88123 148.16477 19.21088 -0.00958 0.00000 0.00000 0.00000 + C 0.93730 4.47028 4.50840 -0.02079 -0.01245 -0.04695 -207.18238 821.54202 -1554.29116 0.00121 0.00000 0.00000 0.00000 + C 0.01067 1.80847 1.72091 -0.00241 -0.04524 0.05874 436.22191 200.49061 183.43270 0.00456 0.00000 0.00000 0.00000 + C 0.87724 2.62939 2.63486 0.02462 0.02937 0.00127 -72.68440 -99.86874 353.19531 0.00267 0.00000 0.00000 0.00000 + C 1.80455 0.02912 1.80791 0.01622 -0.01806 0.02527 -804.60689 511.51621 758.40242 -0.00267 0.00000 0.00000 0.00000 + C 2.76960 0.89750 2.67756 -0.04105 -0.00607 -0.01344 -1082.60625 638.60060 -946.93449 0.00595 0.00000 0.00000 0.00000 + C 1.80164 1.73011 3.48722 -0.01936 0.00292 0.05141 -1200.62371 889.49978 -726.62688 -0.00611 0.00000 0.00000 0.00000 + C 2.65359 2.64602 4.46186 -0.03027 0.02123 -0.04168 637.81447 -486.58553 94.21839 0.00169 0.00000 0.00000 0.00000 + C 1.76014 1.77897 0.02341 0.02071 -0.00521 -0.01962 354.57038 -804.97860 898.61511 0.00189 0.00000 0.00000 0.00000 + C 2.64362 2.67394 0.89487 -0.00345 0.00962 -0.02401 -239.66100 -782.98809 -165.36203 0.00704 0.00000 0.00000 0.00000 + C 1.76088 3.56370 1.74279 -0.00793 -0.02003 0.03812 1076.47313 -1080.99496 802.47341 0.00186 0.00000 0.00000 0.00000 + C 2.69637 4.40272 2.66122 -0.04779 0.06099 -0.02180 -720.04838 357.89586 -84.14845 -0.00675 0.00000 0.00000 0.00000 + C 3.54084 1.83973 1.76196 0.03021 -0.02488 0.02909 780.58910 -23.06392 -78.79283 0.00183 0.00000 0.00000 0.00000 + C 4.42503 2.71795 2.70599 0.00621 -0.00675 -0.01232 979.05976 -563.06835 922.07180 -0.00836 0.00000 0.00000 0.00000 + C 3.49633 0.01583 0.01709 0.03104 -0.03607 0.01596 498.92585 561.91063 -445.00335 0.01081 0.00000 0.00000 0.00000 + C 4.39067 0.86589 0.90331 0.02924 0.04150 -0.03852 -18.36034 -288.07229 -30.46083 -0.00604 0.00000 0.00000 0.00000 +16 +time= 282.000 (fs) Energy= -92.33998 (Hartree) Temperature= 634.996 (Given Temp.= 817.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02810 3.53221 3.59080 0.00863 0.01366 -0.00998 -345.49258 182.94717 15.39771 -0.01186 0.00000 0.00000 0.00000 + C 0.93445 4.47771 4.49146 -0.02226 -0.02538 -0.02376 -284.81064 743.76802 -1694.39069 0.00214 0.00000 0.00000 0.00000 + C 0.01479 1.80857 1.72507 -0.00787 -0.04292 0.04869 412.17631 9.76804 416.10454 0.00357 0.00000 0.00000 0.00000 + C 0.87754 2.62962 2.63832 0.02288 0.03104 0.00200 29.92702 22.69431 346.57605 0.00320 0.00000 0.00000 0.00000 + C 1.79743 0.03333 1.81627 0.02104 -0.02036 0.00990 -712.11092 421.10725 836.05610 -0.00280 0.00000 0.00000 0.00000 + C 2.75746 0.90342 2.66785 -0.03622 -0.00741 -0.00502 -1213.87395 592.79233 -970.68638 0.00828 0.00000 0.00000 0.00000 + C 1.78924 1.73883 3.48228 -0.00839 -0.00428 0.05597 -1239.83595 872.01067 -493.89899 -0.00446 0.00000 0.00000 0.00000 + C 2.65852 2.64218 4.46108 -0.03483 0.02977 -0.03845 493.86503 -384.45355 -78.58054 0.00135 0.00000 0.00000 0.00000 + C 1.76441 1.77097 0.03130 0.01811 0.00277 -0.03072 427.25279 -799.91444 789.09759 0.00231 0.00000 0.00000 0.00000 + C 2.64116 2.66676 0.89229 0.00859 0.01121 -0.01351 -245.72195 -718.31363 -257.77306 0.00608 0.00000 0.00000 0.00000 + C 1.77097 3.55243 1.75210 -0.01951 -0.01079 0.02679 1008.96896 -1127.13216 930.93066 0.00111 0.00000 0.00000 0.00000 + C 2.68746 4.40866 2.65952 -0.03258 0.05106 -0.01635 -890.64028 594.00034 -170.24153 -0.00741 0.00000 0.00000 0.00000 + C 3.54962 1.83850 1.76238 0.02342 -0.02584 0.02625 877.91996 -123.66831 41.90077 0.00193 0.00000 0.00000 0.00000 + C 4.43475 2.71222 2.71440 0.00061 -0.00151 -0.01516 972.23495 -572.20327 841.50853 -0.00887 0.00000 0.00000 0.00000 + C 3.50242 0.01980 0.01343 0.02452 -0.03958 0.01791 608.87673 396.61766 -365.68837 0.01172 0.00000 0.00000 0.00000 + C 4.39168 0.86479 0.90144 0.03364 0.03926 -0.03421 101.26451 -110.02043 -186.31238 -0.00629 0.00000 0.00000 0.00000 +16 +time= 283.000 (fs) Energy= -92.34212 (Hartree) Temperature= 633.414 (Given Temp.= 816.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02510 3.53454 3.59054 0.00246 0.01690 -0.01899 -299.27316 232.50251 -25.80199 -0.01338 0.00000 0.00000 0.00000 + C 0.93078 4.48388 4.47409 -0.02306 -0.03737 0.00032 -366.21661 616.55257 -1736.99585 0.00299 0.00000 0.00000 0.00000 + C 0.01846 1.80691 1.73108 -0.01395 -0.03783 0.03594 367.04476 -165.33373 600.81561 0.00241 0.00000 0.00000 0.00000 + C 0.87876 2.63110 2.64176 0.01956 0.03090 0.00332 122.11300 148.06523 343.53183 0.00411 0.00000 0.00000 0.00000 + C 1.79139 0.03658 1.82476 0.02353 -0.02198 -0.00638 -603.68132 324.63674 849.53764 -0.00287 0.00000 0.00000 0.00000 + C 2.74424 0.90886 2.65825 -0.02987 -0.00850 0.00419 -1322.37453 543.53697 -960.17404 0.01015 0.00000 0.00000 0.00000 + C 1.77690 1.74710 3.47978 0.00240 -0.01009 0.05809 -1234.29065 826.54011 -250.47145 -0.00302 0.00000 0.00000 0.00000 + C 2.66189 2.63967 4.45875 -0.03624 0.03511 -0.03217 336.41516 -251.22735 -232.58196 0.00096 0.00000 0.00000 0.00000 + C 1.76928 1.76334 0.03769 0.01466 0.01139 -0.04116 487.33293 -763.26280 638.78800 0.00258 0.00000 0.00000 0.00000 + C 2.63914 2.66026 0.88925 0.02079 0.01212 -0.00220 -202.88120 -649.93401 -304.59899 0.00496 0.00000 0.00000 0.00000 + C 1.77994 3.54108 1.76220 -0.02936 -0.00076 0.01415 897.41598 -1135.16891 1010.09683 0.00007 0.00000 0.00000 0.00000 + C 2.67751 4.41648 2.65720 -0.01590 0.03836 -0.00932 -994.65656 782.59040 -231.40455 -0.00781 0.00000 0.00000 0.00000 + C 3.55907 1.83625 1.76385 0.01545 -0.02554 0.02176 945.19879 -225.03133 147.25285 0.00197 0.00000 0.00000 0.00000 + C 4.44419 2.70662 2.72193 -0.00403 0.00243 -0.01688 943.68232 -560.24925 752.85061 -0.00926 0.00000 0.00000 0.00000 + C 3.50931 0.02203 0.01062 0.01661 -0.03959 0.01751 689.22316 222.75083 -281.20307 0.01207 0.00000 0.00000 0.00000 + C 4.39403 0.86532 0.89825 0.03667 0.03494 -0.02814 234.94794 53.03201 -319.64147 -0.00593 0.00000 0.00000 0.00000 +16 +time= 284.000 (fs) Energy= -92.34241 (Hartree) Temperature= 609.983 (Given Temp.= 815.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02230 3.53748 3.58952 -0.00372 0.01924 -0.02698 -279.87913 293.93699 -102.31790 -0.01411 0.00000 0.00000 0.00000 + C 0.92630 4.48833 4.45727 -0.02303 -0.04734 0.02317 -448.60900 445.16131 -1681.71957 0.00360 0.00000 0.00000 0.00000 + C 0.02145 1.80377 1.73836 -0.02008 -0.03047 0.02158 298.93832 -314.29070 728.41933 0.00126 0.00000 0.00000 0.00000 + C 0.88074 2.63379 2.64522 0.01462 0.02903 0.00495 197.99510 269.11504 346.35631 0.00527 0.00000 0.00000 0.00000 + C 1.78650 0.03883 1.83274 0.02387 -0.02330 -0.02243 -489.09241 224.94568 797.16320 -0.00269 0.00000 0.00000 0.00000 + C 2.73021 0.91378 2.64911 -0.02218 -0.00921 0.01361 -1402.77913 491.91264 -913.27305 0.01140 0.00000 0.00000 0.00000 + C 1.76504 1.75469 3.47971 0.01253 -0.01418 0.05787 -1186.10085 759.66094 -6.26596 -0.00187 0.00000 0.00000 0.00000 + C 2.66367 2.63866 4.45519 -0.03485 0.03741 -0.02362 178.52782 -100.62217 -356.28732 0.00041 0.00000 0.00000 0.00000 + C 1.77460 1.75641 0.04220 0.01050 0.01986 -0.04957 531.92400 -693.30699 451.38717 0.00272 0.00000 0.00000 0.00000 + C 2.63802 2.65445 0.88621 0.03216 0.01265 0.00879 -111.89220 -580.51591 -304.08755 0.00381 0.00000 0.00000 0.00000 + C 1.78744 3.53005 1.77256 -0.03666 0.00949 0.00099 750.08888 -1103.10838 1036.28479 -0.00114 0.00000 0.00000 0.00000 + C 2.66723 4.42562 2.65458 0.00088 0.02392 -0.00175 -1028.40722 914.28244 -262.15211 -0.00796 0.00000 0.00000 0.00000 + C 3.56886 1.83302 1.76616 0.00712 -0.02415 0.01624 978.78847 -322.12396 231.24235 0.00192 0.00000 0.00000 0.00000 + C 4.45317 2.70129 2.72854 -0.00767 0.00520 -0.01785 898.03917 -533.07487 660.72693 -0.00957 0.00000 0.00000 0.00000 + C 3.51667 0.02257 0.00861 0.00826 -0.03666 0.01550 735.48278 54.54593 -201.20133 0.01208 0.00000 0.00000 0.00000 + C 4.39780 0.86725 0.89400 0.03795 0.02888 -0.02079 376.97539 193.48199 -424.27529 -0.00513 0.00000 0.00000 0.00000 +16 +time= 285.000 (fs) Energy= -92.34115 (Hartree) Temperature= 566.711 (Given Temp.= 814.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01944 3.54111 3.58743 -0.00959 0.02042 -0.03322 -286.53025 363.36615 -209.03685 -0.01412 0.00000 0.00000 0.00000 + C 0.92101 4.49072 4.44190 -0.02180 -0.05433 0.04298 -528.82368 238.89546 -1536.67663 0.00390 0.00000 0.00000 0.00000 + C 0.02353 1.79948 1.74631 -0.02555 -0.02159 0.00697 208.26687 -429.03077 794.45223 0.00028 0.00000 0.00000 0.00000 + C 0.88326 2.63758 2.64878 0.00830 0.02556 0.00661 251.64701 379.12613 356.16698 0.00659 0.00000 0.00000 0.00000 + C 1.78273 0.04006 1.83956 0.02230 -0.02444 -0.03727 -377.07685 123.21133 681.89482 -0.00218 0.00000 0.00000 0.00000 + C 2.71571 0.91817 2.64081 -0.01343 -0.00950 0.02263 -1450.82221 439.52405 -830.30682 0.01189 0.00000 0.00000 0.00000 + C 1.75404 1.76148 3.48201 0.02170 -0.01634 0.05543 -1099.30406 678.96228 229.66818 -0.00107 0.00000 0.00000 0.00000 + C 2.66399 2.63921 4.45077 -0.03135 0.03708 -0.01371 31.30762 54.64677 -441.68039 -0.00028 0.00000 0.00000 0.00000 + C 1.78019 1.75049 0.04456 0.00570 0.02728 -0.05470 558.74110 -591.65536 236.01462 0.00277 0.00000 0.00000 0.00000 + C 2.63824 2.64934 0.88362 0.04171 0.01295 0.01832 22.50393 -511.63580 -259.07665 0.00272 0.00000 0.00000 0.00000 + C 1.79323 3.51973 1.78265 -0.04093 0.01944 -0.01175 578.32344 -1031.38574 1009.23350 -0.00242 0.00000 0.00000 0.00000 + C 2.65729 4.43547 2.65197 0.01660 0.00870 0.00520 -993.79985 984.10045 -261.31404 -0.00790 0.00000 0.00000 0.00000 + C 3.57865 1.82892 1.76907 -0.00104 -0.02180 0.01040 978.43023 -410.87534 290.48187 0.00176 0.00000 0.00000 0.00000 + C 4.46156 2.69633 2.73422 -0.01041 0.00687 -0.01847 839.84297 -495.96487 568.21800 -0.00983 0.00000 0.00000 0.00000 + C 3.52414 0.02161 0.00729 0.00023 -0.03144 0.01265 747.05194 -96.46816 -131.94110 0.01192 0.00000 0.00000 0.00000 + C 4.40300 0.87030 0.88904 0.03722 0.02140 -0.01268 520.24178 305.18341 -496.09775 -0.00404 0.00000 0.00000 0.00000 +16 +time= 286.000 (fs) Energy= -92.33906 (Hartree) Temperature= 511.625 (Given Temp.= 813.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01627 3.54547 3.58405 -0.01485 0.02025 -0.03715 -317.24229 435.98998 -338.19556 -0.01350 0.00000 0.00000 0.00000 + C 0.91499 4.49082 4.42873 -0.01920 -0.05769 0.05833 -602.29086 10.56106 -1316.95543 0.00393 0.00000 0.00000 0.00000 + C 0.02451 1.79443 1.75431 -0.02981 -0.01199 -0.00661 98.20722 -504.67052 800.04657 -0.00052 0.00000 0.00000 0.00000 + C 0.88604 2.64231 2.65251 0.00095 0.02066 0.00792 278.27716 472.26306 372.95096 0.00787 0.00000 0.00000 0.00000 + C 1.77998 0.04026 1.84466 0.01913 -0.02545 -0.04997 -275.21190 19.98135 510.44940 -0.00147 0.00000 0.00000 0.00000 + C 2.70107 0.92205 2.63367 -0.00403 -0.00944 0.03058 -1463.50517 388.04090 -713.94462 0.01159 0.00000 0.00000 0.00000 + C 1.74425 1.76741 3.48650 0.02957 -0.01641 0.05093 -978.99475 592.69935 449.03510 -0.00061 0.00000 0.00000 0.00000 + C 2.66301 2.64125 4.44593 -0.02629 0.03464 -0.00331 -97.24408 204.09926 -484.59927 -0.00105 0.00000 0.00000 0.00000 + C 1.78585 1.74586 0.04463 0.00037 0.03301 -0.05557 565.90018 -463.46423 6.44843 0.00286 0.00000 0.00000 0.00000 + C 2.64016 2.64490 0.88185 0.04871 0.01313 0.02563 191.89067 -444.14357 -176.79605 0.00172 0.00000 0.00000 0.00000 + C 1.79718 3.51051 1.79198 -0.04190 0.02869 -0.02339 394.91335 -922.39874 932.33655 -0.00362 0.00000 0.00000 0.00000 + C 2.64832 4.44538 2.64965 0.03015 -0.00629 0.01091 -897.34137 991.03506 -232.41635 -0.00766 0.00000 0.00000 0.00000 + C 3.58810 1.82404 1.77231 -0.00834 -0.01878 0.00479 945.99394 -487.90066 324.62796 0.00152 0.00000 0.00000 0.00000 + C 4.46930 2.69179 2.73899 -0.01237 0.00754 -0.01909 773.21045 -453.70607 476.66687 -0.00999 0.00000 0.00000 0.00000 + C 3.53140 0.01939 0.00653 -0.00677 -0.02461 0.00947 726.48891 -221.86398 -76.40730 0.01172 0.00000 0.00000 0.00000 + C 4.40957 0.87414 0.88371 0.03439 0.01276 -0.00421 656.94854 383.47775 -533.24726 -0.00278 0.00000 0.00000 0.00000 +16 +time= 287.000 (fs) Energy= -92.33702 (Hartree) Temperature= 456.054 (Given Temp.= 812.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01258 3.55054 3.57925 -0.01918 0.01871 -0.03842 -369.00269 506.55662 -480.20983 -0.01237 0.00000 0.00000 0.00000 + C 0.90835 4.48857 4.41831 -0.01516 -0.05731 0.06840 -663.95292 -224.98952 -1042.69597 0.00379 0.00000 0.00000 0.00000 + C 0.02425 1.78904 1.76182 -0.03237 -0.00245 -0.01819 -25.96867 -539.66924 751.27998 -0.00119 0.00000 0.00000 0.00000 + C 0.88878 2.64774 2.65646 -0.00699 0.01481 0.00874 274.57233 543.51071 395.19076 0.00896 0.00000 0.00000 0.00000 + C 1.77808 0.03942 1.84759 0.01482 -0.02614 -0.05973 -189.57260 -84.33223 292.85638 -0.00073 0.00000 0.00000 0.00000 + C 2.68667 0.92544 2.62798 0.00535 -0.00915 0.03693 -1439.61723 338.87101 -569.42524 0.01055 0.00000 0.00000 0.00000 + C 1.73594 1.77250 3.49295 0.03590 -0.01460 0.04466 -831.41179 509.50104 644.55295 -0.00048 0.00000 0.00000 0.00000 + C 2.66100 2.64464 4.44108 -0.02036 0.03059 0.00679 -201.70190 339.75187 -484.57963 -0.00174 0.00000 0.00000 0.00000 + C 1.79137 1.74270 0.04243 -0.00513 0.03659 -0.05189 551.92109 -316.13450 -220.12942 0.00300 0.00000 0.00000 0.00000 + C 2.64401 2.64111 0.88117 0.05265 0.01321 0.03013 385.31532 -378.39603 -67.25032 0.00087 0.00000 0.00000 0.00000 + C 1.79931 3.50271 1.80009 -0.03969 0.03675 -0.03327 213.28295 -780.05352 811.51044 -0.00471 0.00000 0.00000 0.00000 + C 2.64082 4.45476 2.64783 0.04083 -0.02030 0.01485 -749.63273 938.11935 -181.36820 -0.00717 0.00000 0.00000 0.00000 + C 3.59697 1.81853 1.77567 -0.01437 -0.01532 -0.00007 886.04005 -551.07657 335.42073 0.00124 0.00000 0.00000 0.00000 + C 4.47631 2.68769 2.74285 -0.01370 0.00758 -0.02006 701.56931 -410.48974 385.91798 -0.00996 0.00000 0.00000 0.00000 + C 3.53819 0.01623 0.00617 -0.01226 -0.01678 0.00633 678.97268 -316.12123 -35.49010 0.01139 0.00000 0.00000 0.00000 + C 4.41737 0.87839 0.87835 0.02959 0.00346 0.00429 779.18679 424.95198 -535.58050 -0.00146 0.00000 0.00000 0.00000 +16 +time= 288.000 (fs) Energy= -92.33581 (Hartree) Temperature= 410.942 (Given Temp.= 811.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00820 3.55623 3.57300 -0.02235 0.01587 -0.03680 -437.74314 569.92062 -624.45314 -0.01081 0.00000 0.00000 0.00000 + C 0.90126 4.48405 4.41094 -0.01002 -0.05329 0.07301 -708.65052 -452.96511 -736.48743 0.00344 0.00000 0.00000 0.00000 + C 0.02268 1.78368 1.76840 -0.03310 0.00633 -0.02703 -157.37791 -535.65552 657.75031 -0.00171 0.00000 0.00000 0.00000 + C 0.89117 2.65364 2.66067 -0.01496 0.00844 0.00867 238.95683 590.00329 420.77355 0.00966 0.00000 0.00000 0.00000 + C 1.77684 0.03753 1.84800 0.00988 -0.02620 -0.06608 -124.15468 -188.73378 41.65013 0.00002 0.00000 0.00000 0.00000 + C 2.67287 0.92837 2.62394 0.01414 -0.00872 0.04101 -1380.55584 292.86809 -403.87287 0.00879 0.00000 0.00000 0.00000 + C 1.72930 1.77687 3.50105 0.04064 -0.01118 0.03693 -663.41529 436.84488 810.28589 -0.00042 0.00000 0.00000 0.00000 + C 2.65820 2.64920 4.43664 -0.01400 0.02534 0.01592 -279.57413 455.89905 -444.22756 -0.00230 0.00000 0.00000 0.00000 + C 1.79653 1.74111 0.03817 -0.01041 0.03781 -0.04391 516.76123 -158.56274 -426.08104 0.00314 0.00000 0.00000 0.00000 + C 2.64992 2.63797 0.88175 0.05320 0.01327 0.03157 590.25003 -314.63969 57.60264 0.00020 0.00000 0.00000 0.00000 + C 1.79977 3.49661 1.80664 -0.03466 0.04342 -0.04094 45.82106 -609.84893 654.88221 -0.00556 0.00000 0.00000 0.00000 + C 2.63519 4.46307 2.64667 0.04826 -0.03264 0.01682 -563.61462 831.11887 -115.92862 -0.00639 0.00000 0.00000 0.00000 + C 3.60501 1.81253 1.77893 -0.01895 -0.01151 -0.00387 804.50091 -599.26260 326.58522 0.00092 0.00000 0.00000 0.00000 + C 4.48259 2.68400 2.74579 -0.01464 0.00707 -0.02161 627.54545 -368.84479 294.22574 -0.00968 0.00000 0.00000 0.00000 + C 3.54431 0.01246 0.00608 -0.01599 -0.00854 0.00351 611.43024 -376.33734 -8.58795 0.01087 0.00000 0.00000 0.00000 + C 4.42616 0.88267 0.87331 0.02311 -0.00598 0.01248 879.82039 428.19572 -504.11706 -0.00017 0.00000 0.00000 0.00000 +16 +time= 289.000 (fs) Energy= -92.33588 (Hartree) Temperature= 383.743 (Given Temp.= 810.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00301 3.56245 3.56541 -0.02403 0.01193 -0.03227 -518.56845 621.20716 -759.73753 -0.00894 0.00000 0.00000 0.00000 + C 0.89394 4.47745 4.40674 -0.00435 -0.04617 0.07229 -732.61079 -659.67265 -420.49984 0.00280 0.00000 0.00000 0.00000 + C 0.01979 1.77871 1.77371 -0.03194 0.01377 -0.03280 -288.85394 -496.84109 531.63084 -0.00204 0.00000 0.00000 0.00000 + C 0.89289 2.65975 2.66513 -0.02234 0.00213 0.00755 172.08282 610.47469 446.18783 0.00976 0.00000 0.00000 0.00000 + C 1.77603 0.03462 1.84571 0.00477 -0.02531 -0.06850 -80.86698 -291.10047 -229.19011 0.00087 0.00000 0.00000 0.00000 + C 2.65997 0.93088 2.62167 0.02175 -0.00833 0.04248 -1289.74374 250.36764 -226.57217 0.00638 0.00000 0.00000 0.00000 + C 1.72449 1.78068 3.51047 0.04371 -0.00662 0.02819 -481.55121 380.83114 941.79667 -0.00026 0.00000 0.00000 0.00000 + C 2.65490 2.65469 4.43295 -0.00766 0.01924 0.02352 -330.09437 548.61805 -368.47136 -0.00274 0.00000 0.00000 0.00000 + C 1.80115 1.74111 0.03222 -0.01476 0.03666 -0.03246 461.80456 -0.17381 -595.16920 0.00327 0.00000 0.00000 0.00000 + C 2.65785 2.63544 0.88360 0.05028 0.01343 0.02995 793.36915 -252.77168 185.27936 -0.00031 0.00000 0.00000 0.00000 + C 1.79880 3.49243 1.81136 -0.02749 0.04830 -0.04610 -96.89638 -417.73566 472.03206 -0.00613 0.00000 0.00000 0.00000 + C 2.63166 4.46985 2.64623 0.05230 -0.04273 0.01699 -352.99699 678.00448 -44.36359 -0.00530 0.00000 0.00000 0.00000 + C 3.61209 1.80622 1.78197 -0.02203 -0.00766 -0.00635 707.76144 -631.76705 303.04078 0.00065 0.00000 0.00000 0.00000 + C 4.48811 2.68069 2.74778 -0.01533 0.00623 -0.02386 552.66736 -330.97996 198.95742 -0.00918 0.00000 0.00000 0.00000 + C 3.54962 0.00844 0.00615 -0.01796 -0.00043 0.00101 531.41032 -402.08221 6.05515 0.01011 0.00000 0.00000 0.00000 + C 4.43569 0.88661 0.86890 0.01531 -0.01506 0.02008 953.08719 393.62142 -440.97632 0.00103 0.00000 0.00000 0.00000 +16 +time= 290.000 (fs) Energy= -92.33733 (Hartree) Temperature= 377.092 (Given Temp.= 809.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00304 3.56901 3.55666 -0.02403 0.00708 -0.02496 -605.48806 656.48894 -874.89535 -0.00691 0.00000 0.00000 0.00000 + C 0.88659 4.46911 4.40558 0.00125 -0.03660 0.06686 -734.32353 -833.81200 -115.56951 0.00193 0.00000 0.00000 0.00000 + C 0.01566 1.77442 1.77757 -0.02910 0.01950 -0.03541 -413.17837 -429.46575 385.89380 -0.00216 0.00000 0.00000 0.00000 + C 0.89366 2.66581 2.66981 -0.02851 -0.00358 0.00514 76.90000 605.93132 467.32782 0.00925 0.00000 0.00000 0.00000 + C 1.77544 0.03074 1.84067 -0.00008 -0.02318 -0.06672 -59.65021 -388.02065 -504.19361 0.00180 0.00000 0.00000 0.00000 + C 2.64825 0.93299 2.62120 0.02782 -0.00805 0.04119 -1172.49518 210.97498 -47.81335 0.00359 0.00000 0.00000 0.00000 + C 1.72157 1.78414 3.52083 0.04515 -0.00151 0.01889 -292.27248 345.56032 1036.42681 0.00002 0.00000 0.00000 0.00000 + C 2.65136 2.66084 4.43031 -0.00153 0.01269 0.02924 -354.20906 615.36807 -264.13876 -0.00309 0.00000 0.00000 0.00000 + C 1.80506 1.74261 0.02507 -0.01767 0.03327 -0.01859 391.22210 149.89849 -714.74425 0.00338 0.00000 0.00000 0.00000 + C 2.66766 2.63352 0.88664 0.04405 0.01370 0.02555 981.45728 -192.14152 303.74492 -0.00065 0.00000 0.00000 0.00000 + C 1.79673 3.49032 1.81409 -0.01890 0.05110 -0.04860 -207.24029 -210.90707 273.20346 -0.00644 0.00000 0.00000 0.00000 + C 2.63034 4.47473 2.64649 0.05309 -0.05012 0.01575 -131.44719 488.52861 26.15718 -0.00392 0.00000 0.00000 0.00000 + C 3.61811 1.79973 1.78467 -0.02364 -0.00397 -0.00749 602.07097 -649.03260 270.49294 0.00047 0.00000 0.00000 0.00000 + C 4.49289 2.67771 2.74875 -0.01603 0.00523 -0.02668 477.77350 -298.05828 97.09077 -0.00845 0.00000 0.00000 0.00000 + C 3.55408 0.00449 0.00625 -0.01834 0.00705 -0.00109 446.20801 -394.83256 10.12327 0.00902 0.00000 0.00000 0.00000 + C 4.44564 0.88984 0.86541 0.00679 -0.02314 0.02681 994.67253 323.51970 -349.10614 0.00213 0.00000 0.00000 0.00000 +16 +time= 291.000 (fs) Energy= -92.33986 (Hartree) Temperature= 388.590 (Given Temp.= 808.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00996 3.57574 3.54706 -0.02214 0.00151 -0.01520 -691.83897 672.47765 -959.56940 -0.00483 0.00000 0.00000 0.00000 + C 0.87945 4.45944 4.40719 0.00605 -0.02527 0.05741 -714.62467 -966.83937 160.44824 0.00094 0.00000 0.00000 0.00000 + C 0.01042 1.77101 1.77991 -0.02485 0.02326 -0.03500 -524.12002 -340.93555 233.27721 -0.00214 0.00000 0.00000 0.00000 + C 0.89325 2.67160 2.67460 -0.03303 -0.00832 0.00133 -41.40222 579.30441 479.05235 0.00823 0.00000 0.00000 0.00000 + C 1.77485 0.02599 1.83300 -0.00431 -0.01965 -0.06076 -58.86518 -474.99863 -767.20148 0.00267 0.00000 0.00000 0.00000 + C 2.63789 0.93473 2.62241 0.03216 -0.00795 0.03719 -1035.28790 173.95049 121.77345 0.00083 0.00000 0.00000 0.00000 + C 1.72055 1.78746 3.53176 0.04490 0.00349 0.00959 -101.69749 332.59943 1093.06641 0.00033 0.00000 0.00000 0.00000 + C 2.64782 2.66739 4.42892 0.00419 0.00591 0.03265 -353.47656 655.16091 -139.16496 -0.00335 0.00000 0.00000 0.00000 + C 1.80817 1.74544 0.01730 -0.01862 0.02783 -0.00360 311.00624 283.22496 -776.52964 0.00350 0.00000 0.00000 0.00000 + C 2.67908 2.63219 0.89066 0.03477 0.01421 0.01876 1142.08816 -132.09724 402.26851 -0.00088 0.00000 0.00000 0.00000 + C 1.79392 3.49035 1.81478 -0.00965 0.05151 -0.04820 -280.54496 2.59946 68.86264 -0.00648 0.00000 0.00000 0.00000 + C 2.63123 4.47747 2.64739 0.05080 -0.05436 0.01345 88.40446 273.73706 90.14637 -0.00230 0.00000 0.00000 0.00000 + C 3.62304 1.79320 1.78701 -0.02399 -0.00059 -0.00723 493.17985 -652.16484 234.45354 0.00030 0.00000 0.00000 0.00000 + C 4.49692 2.67501 2.74861 -0.01684 0.00419 -0.02992 402.52847 -270.53825 -14.03170 -0.00749 0.00000 0.00000 0.00000 + C 3.55770 0.00091 0.00630 -0.01724 0.01342 -0.00282 362.15744 -357.96324 5.50868 0.00755 0.00000 0.00000 0.00000 + C 4.45567 0.89207 0.86309 -0.00189 -0.02964 0.03233 1002.49335 222.48274 -232.36024 0.00312 0.00000 0.00000 0.00000 +16 +time= 292.000 (fs) Energy= -92.34290 (Hartree) Temperature= 411.807 (Given Temp.= 807.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01766 3.58240 3.53702 -0.01831 -0.00457 -0.00351 -770.15891 666.67455 -1004.56370 -0.00280 0.00000 0.00000 0.00000 + C 0.87268 4.44891 4.41111 0.00961 -0.01282 0.04487 -677.05663 -1052.86115 392.78640 0.00005 0.00000 0.00000 0.00000 + C 0.00425 1.76862 1.78076 -0.01941 0.02496 -0.03191 -616.56890 -239.35858 85.66936 -0.00208 0.00000 0.00000 0.00000 + C 0.89149 2.67695 2.67936 -0.03551 -0.01159 -0.00384 -176.07549 534.88970 475.85777 0.00686 0.00000 0.00000 0.00000 + C 1.77409 0.02052 1.82298 -0.00780 -0.01491 -0.05087 -75.54553 -546.84411 -1002.32810 0.00325 0.00000 0.00000 0.00000 + C 2.62904 0.93611 2.62513 0.03467 -0.00790 0.03077 -884.95207 138.36813 271.95574 -0.00158 0.00000 0.00000 0.00000 + C 1.72139 1.79087 3.54289 0.04293 0.00775 0.00083 84.03478 341.01816 1112.66276 0.00054 0.00000 0.00000 0.00000 + C 2.64452 2.67407 4.42889 0.00938 -0.00078 0.03357 -330.01923 667.69205 -2.86292 -0.00347 0.00000 0.00000 0.00000 + C 1.81046 1.74936 0.00953 -0.01746 0.02065 0.01120 229.03441 392.26805 -777.27045 0.00370 0.00000 0.00000 0.00000 + C 2.69172 2.63148 0.89538 0.02295 0.01501 0.01022 1263.88960 -71.38460 471.89651 -0.00107 0.00000 0.00000 0.00000 + C 1.79077 3.49249 1.81348 -0.00037 0.04928 -0.04495 -315.10344 213.72131 -129.86654 -0.00624 0.00000 0.00000 0.00000 + C 2.63417 4.47793 2.64883 0.04574 -0.05516 0.01056 294.85837 46.20533 143.63169 -0.00055 0.00000 0.00000 0.00000 + C 3.62690 1.78678 1.78902 -0.02329 0.00225 -0.00572 385.92428 -642.73696 200.59419 0.00008 0.00000 0.00000 0.00000 + C 4.50018 2.67252 2.74725 -0.01781 0.00319 -0.03319 326.21422 -248.39707 -136.34538 -0.00628 0.00000 0.00000 0.00000 + C 3.56055 -0.00205 0.00624 -0.01497 0.01826 -0.00410 284.92531 -296.39939 -6.12277 0.00572 0.00000 0.00000 0.00000 + C 4.46543 0.89304 0.86213 -0.01009 -0.03399 0.03624 976.59924 97.14460 -95.69456 0.00387 0.00000 0.00000 0.00000 +16 +time= 293.000 (fs) Energy= -92.34575 (Hartree) Temperature= 437.894 (Given Temp.= 806.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02599 3.58878 3.52699 -0.01272 -0.01084 0.00932 -832.87661 637.26513 -1002.76631 -0.00090 0.00000 0.00000 0.00000 + C 0.86641 4.43803 4.41682 0.01168 0.00021 0.03014 -626.77399 -1088.35342 570.42994 -0.00054 0.00000 0.00000 0.00000 + C -0.00261 1.76728 1.78030 -0.01317 0.02463 -0.02650 -686.30141 -133.02074 -46.62640 -0.00201 0.00000 0.00000 0.00000 + C 0.88830 2.68174 2.68388 -0.03577 -0.01348 -0.01012 -318.92190 478.81128 452.38885 0.00531 0.00000 0.00000 0.00000 + C 1.77303 0.01453 1.81103 -0.01050 -0.00915 -0.03762 -106.37815 -599.07993 -1194.80919 0.00332 0.00000 0.00000 0.00000 + C 2.62176 0.93715 2.62907 0.03546 -0.00782 0.02250 -728.53235 103.81532 393.70383 -0.00341 0.00000 0.00000 0.00000 + C 1.72398 1.79455 3.55387 0.03914 0.01077 -0.00692 258.65687 367.40368 1098.03627 0.00053 0.00000 0.00000 0.00000 + C 2.64166 2.68061 4.43024 0.01402 -0.00711 0.03191 -286.27065 653.79383 134.80477 -0.00337 0.00000 0.00000 0.00000 + C 1.81200 1.75407 0.00234 -0.01434 0.01213 0.02467 153.65602 470.72166 -718.83353 0.00405 0.00000 0.00000 0.00000 + C 2.70510 2.63140 0.90044 0.00936 0.01612 0.00065 1337.53606 -8.55871 506.14929 -0.00135 0.00000 0.00000 0.00000 + C 1.78765 3.49661 1.81036 0.00830 0.04438 -0.03901 -311.59611 412.47467 -312.16897 -0.00564 0.00000 0.00000 0.00000 + C 2.63895 4.47613 2.65067 0.03828 -0.05243 0.00739 477.60013 -180.66794 184.58947 0.00122 0.00000 0.00000 0.00000 + C 3.62974 1.78055 1.79076 -0.02170 0.00447 -0.00328 284.12025 -623.04735 173.84076 -0.00025 0.00000 0.00000 0.00000 + C 4.50266 2.67021 2.74454 -0.01887 0.00229 -0.03603 247.83097 -231.21752 -270.29941 -0.00485 0.00000 0.00000 0.00000 + C 3.56274 -0.00422 0.00601 -0.01183 0.02132 -0.00492 218.87134 -216.62141 -22.87171 0.00359 0.00000 0.00000 0.00000 + C 4.47463 0.89260 0.86268 -0.01733 -0.03570 0.03814 919.37952 -43.71855 54.43234 0.00430 0.00000 0.00000 0.00000 +16 +time= 294.000 (fs) Energy= -92.34771 (Hartree) Temperature= 457.505 (Given Temp.= 805.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03472 3.59461 3.51749 -0.00562 -0.01702 0.02237 -873.09415 583.66482 -950.14529 0.00109 0.00000 0.00000 0.00000 + C 0.86071 4.42731 4.42368 0.01234 0.01335 0.01419 -569.80553 -1071.75612 685.86349 -0.00096 0.00000 0.00000 0.00000 + C -0.00991 1.76699 1.77875 -0.00640 0.02242 -0.01931 -730.47418 -29.95913 -154.82666 -0.00188 0.00000 0.00000 0.00000 + C 0.88369 2.68590 2.68792 -0.03387 -0.01392 -0.01702 -461.16574 416.65556 404.26625 0.00363 0.00000 0.00000 0.00000 + C 1.77155 0.00825 1.79771 -0.01245 -0.00286 -0.02188 -147.95076 -627.96895 -1332.09424 0.00290 0.00000 0.00000 0.00000 + C 2.61603 0.93785 2.63387 0.03467 -0.00745 0.01307 -572.48344 70.28228 480.30178 -0.00463 0.00000 0.00000 0.00000 + C 1.72813 1.79861 3.56441 0.03368 0.01203 -0.01328 415.60058 406.37521 1053.72803 0.00023 0.00000 0.00000 0.00000 + C 2.63942 2.68676 4.43288 0.01812 -0.01287 0.02775 -224.58229 615.23019 263.75007 -0.00293 0.00000 0.00000 0.00000 + C 1.81293 1.75921 -0.00373 -0.00975 0.00286 0.03589 92.58941 513.77096 -607.30824 0.00453 0.00000 0.00000 0.00000 + C 2.71867 2.63197 0.90546 -0.00525 0.01734 -0.00917 1356.67509 57.80202 501.44638 -0.00192 0.00000 0.00000 0.00000 + C 1.78492 3.50250 1.80568 0.01608 0.03691 -0.03072 -273.05315 588.76455 -467.89478 -0.00462 0.00000 0.00000 0.00000 + C 2.64523 4.47219 2.65280 0.02891 -0.04629 0.00418 627.83717 -393.23449 212.16892 0.00290 0.00000 0.00000 0.00000 + C 3.63165 1.77459 1.79234 -0.01953 0.00600 -0.00016 190.96959 -595.66611 157.79929 -0.00058 0.00000 0.00000 0.00000 + C 4.50433 2.66803 2.74040 -0.01984 0.00143 -0.03800 166.79596 -218.44305 -414.38299 -0.00339 0.00000 0.00000 0.00000 + C 3.56441 -0.00547 0.00558 -0.00797 0.02235 -0.00519 167.13810 -125.93269 -42.79612 0.00127 0.00000 0.00000 0.00000 + C 4.48298 0.89070 0.86478 -0.02319 -0.03440 0.03770 835.00336 -189.58507 210.12411 0.00436 0.00000 0.00000 0.00000 +16 +time= 295.000 (fs) Energy= -92.34829 (Hartree) Temperature= 462.938 (Given Temp.= 804.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04357 3.59968 3.50902 0.00247 -0.02288 0.03470 -885.05876 506.33722 -846.24452 0.00326 0.00000 0.00000 0.00000 + C 0.85559 4.41728 4.43103 0.01189 0.02609 -0.00198 -511.83670 -1003.23069 735.29441 -0.00147 0.00000 0.00000 0.00000 + C -0.01739 1.76761 1.77643 0.00057 0.01869 -0.01092 -747.43947 62.56374 -232.27688 -0.00168 0.00000 0.00000 0.00000 + C 0.87774 2.68944 2.69121 -0.02992 -0.01323 -0.02385 -594.41907 354.20823 329.08631 0.00188 0.00000 0.00000 0.00000 + C 1.76958 0.00193 1.78366 -0.01381 0.00344 -0.00484 -197.19581 -631.66909 -1405.09525 0.00229 0.00000 0.00000 0.00000 + C 2.61181 0.93824 2.63915 0.03252 -0.00673 0.00338 -422.72983 38.82189 527.76511 -0.00530 0.00000 0.00000 0.00000 + C 1.73362 1.80312 3.57426 0.02656 0.01148 -0.01822 548.67849 450.66618 985.61692 -0.00032 0.00000 0.00000 0.00000 + C 2.63794 2.69231 4.43662 0.02161 -0.01771 0.02141 -147.24896 554.53928 374.29271 -0.00217 0.00000 0.00000 0.00000 + C 1.81344 1.76440 -0.00825 -0.00441 -0.00646 0.04428 51.39197 518.98501 -452.21846 0.00507 0.00000 0.00000 0.00000 + C 2.73184 2.63326 0.91003 -0.01984 0.01848 -0.01845 1317.84621 128.34934 457.27589 -0.00281 0.00000 0.00000 0.00000 + C 1.78289 3.50983 1.79980 0.02266 0.02715 -0.02062 -203.49176 732.91418 -588.25169 -0.00322 0.00000 0.00000 0.00000 + C 2.65262 4.46641 2.65506 0.01822 -0.03714 0.00114 738.62800 -578.37993 226.51235 0.00443 0.00000 0.00000 0.00000 + C 3.63273 1.76896 1.79389 -0.01709 0.00695 0.00310 108.30989 -563.39243 155.02237 -0.00085 0.00000 0.00000 0.00000 + C 4.50516 2.66593 2.73475 -0.02046 0.00060 -0.03851 83.17720 -209.77155 -565.32001 -0.00206 0.00000 0.00000 0.00000 + C 3.56574 -0.00580 0.00495 -0.00364 0.02134 -0.00495 132.26767 -32.48459 -63.68498 -0.00111 0.00000 0.00000 0.00000 + C 4.49027 0.88742 0.86840 -0.02744 -0.03000 0.03484 729.12092 -328.45679 362.22573 0.00407 0.00000 0.00000 0.00000 +16 +time= 296.000 (fs) Energy= -92.34732 (Hartree) Temperature= 450.095 (Given Temp.= 803.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05222 3.60374 3.50208 0.01100 -0.02806 0.04533 -865.03699 406.62443 -694.31773 0.00554 0.00000 0.00000 0.00000 + C 0.85102 4.40843 4.43822 0.01064 0.03782 -0.01724 -457.23377 -884.82434 718.84271 -0.00206 0.00000 0.00000 0.00000 + C -0.02476 1.76900 1.77368 0.00749 0.01378 -0.00207 -736.75585 138.68169 -274.73699 -0.00140 0.00000 0.00000 0.00000 + C 0.87064 2.69240 2.69348 -0.02425 -0.01177 -0.02993 -710.80359 295.85901 227.22280 0.00012 0.00000 0.00000 0.00000 + C 1.76706 -0.00417 1.76956 -0.01447 0.00933 0.01233 -251.75841 -610.54150 -1409.50211 0.00170 0.00000 0.00000 0.00000 + C 2.60896 0.93834 2.64451 0.02926 -0.00561 -0.00575 -284.29384 10.69033 535.65216 -0.00559 0.00000 0.00000 0.00000 + C 1.74014 1.80805 3.58326 0.01817 0.00917 -0.02194 651.80285 492.86246 899.63032 -0.00108 0.00000 0.00000 0.00000 + C 2.63738 2.69706 4.44120 0.02433 -0.02145 0.01341 -56.71901 475.55837 458.04884 -0.00111 0.00000 0.00000 0.00000 + C 1.81377 1.76926 -0.01091 0.00083 -0.01506 0.04936 32.69843 486.64358 -265.27532 0.00549 0.00000 0.00000 0.00000 + C 2.74406 2.63529 0.91379 -0.03357 0.01920 -0.02642 1221.65051 202.90380 376.21773 -0.00394 0.00000 0.00000 0.00000 + C 1.78181 3.51819 1.79313 0.02784 0.01561 -0.00933 -108.02269 836.39264 -666.62188 -0.00147 0.00000 0.00000 0.00000 + C 2.66067 4.45916 2.65735 0.00691 -0.02563 -0.00157 805.34684 -724.67750 228.55383 0.00573 0.00000 0.00000 0.00000 + C 3.63310 1.76367 1.79555 -0.01466 0.00733 0.00607 36.88477 -528.59425 165.92150 -0.00107 0.00000 0.00000 0.00000 + C 4.50514 2.66388 2.72757 -0.02052 -0.00029 -0.03714 -1.83545 -205.00834 -717.50174 -0.00095 0.00000 0.00000 0.00000 + C 3.56689 -0.00524 0.00411 0.00096 0.01839 -0.00422 115.84710 55.60804 -83.44167 -0.00341 0.00000 0.00000 0.00000 + C 4.49635 0.88294 0.87341 -0.03007 -0.02275 0.02959 608.22910 -448.17840 501.30755 0.00351 0.00000 0.00000 0.00000 +16 +time= 297.000 (fs) Energy= -92.34502 (Hartree) Temperature= 419.632 (Given Temp.= 802.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06034 3.60661 3.49707 0.01934 -0.03201 0.05330 -811.60327 287.34043 -501.34870 0.00770 0.00000 0.00000 0.00000 + C 0.84693 4.40122 4.44463 0.00902 0.04799 -0.03061 -409.10937 -720.85940 641.01674 -0.00251 0.00000 0.00000 0.00000 + C -0.03175 1.77094 1.77087 0.01392 0.00818 0.00667 -698.99314 194.07295 -280.79739 -0.00112 0.00000 0.00000 0.00000 + C 0.86260 2.69485 2.69450 -0.01712 -0.00990 -0.03452 -803.86943 244.63153 101.80173 -0.00154 0.00000 0.00000 0.00000 + C 1.76397 -0.00984 1.75610 -0.01444 0.01454 0.02839 -308.89626 -566.38454 -1345.63569 0.00110 0.00000 0.00000 0.00000 + C 2.60735 0.93822 2.64957 0.02514 -0.00426 -0.01353 -161.18662 -12.51065 506.80800 -0.00562 0.00000 0.00000 0.00000 + C 1.74734 1.81330 3.59127 0.00889 0.00545 -0.02464 720.45380 525.95728 800.76523 -0.00201 0.00000 0.00000 0.00000 + C 2.63782 2.70089 4.44629 0.02615 -0.02383 0.00444 43.96724 382.83416 508.78788 0.00031 0.00000 0.00000 0.00000 + C 1.81413 1.77346 -0.01150 0.00524 -0.02226 0.05099 35.83478 420.08418 -59.76797 0.00550 0.00000 0.00000 0.00000 + C 2.75478 2.63809 0.91643 -0.04562 0.01915 -0.03251 1072.04280 280.00349 263.83466 -0.00511 0.00000 0.00000 0.00000 + C 1.78188 3.52712 1.78615 0.03143 0.00295 0.00233 7.57083 892.75805 -698.84965 0.00044 0.00000 0.00000 0.00000 + C 2.66893 4.45093 2.65955 -0.00430 -0.01269 -0.00371 826.23408 -823.34796 219.81986 0.00679 0.00000 0.00000 0.00000 + C 3.63286 1.75873 1.79744 -0.01254 0.00747 0.00816 -23.74894 -493.46740 189.21680 -0.00128 0.00000 0.00000 0.00000 + C 4.50428 2.66183 2.71893 -0.01971 -0.00130 -0.03361 -86.22551 -204.29008 -863.72558 -0.00001 0.00000 0.00000 0.00000 + C 3.56808 -0.00394 0.00311 0.00562 0.01374 -0.00313 118.73165 130.74161 -100.14616 -0.00549 0.00000 0.00000 0.00000 + C 4.50114 0.87756 0.87959 -0.03112 -0.01320 0.02236 478.79736 -537.56366 618.22022 0.00286 0.00000 0.00000 0.00000 +16 +time= 298.000 (fs) Energy= -92.34193 (Hartree) Temperature= 376.935 (Given Temp.= 801.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06760 3.60815 3.49429 0.02683 -0.03439 0.05792 -725.77192 153.29497 -278.12163 0.00955 0.00000 0.00000 0.00000 + C 0.84324 4.39605 4.44973 0.00753 0.05599 -0.04123 -368.82656 -517.75333 509.98084 -0.00274 0.00000 0.00000 0.00000 + C -0.03811 1.77320 1.76836 0.01969 0.00233 0.01444 -636.33519 226.30449 -251.30049 -0.00089 0.00000 0.00000 0.00000 + C 0.85391 2.69687 2.69409 -0.00890 -0.00802 -0.03705 -868.27294 202.00875 -41.25707 -0.00300 0.00000 0.00000 0.00000 + C 1.76031 -0.01486 1.74392 -0.01372 0.01888 0.04210 -365.98596 -502.20622 -1218.58575 0.00043 0.00000 0.00000 0.00000 + C 2.60679 0.93792 2.65405 0.02046 -0.00291 -0.01927 -56.39507 -29.98990 447.13745 -0.00549 0.00000 0.00000 0.00000 + C 1.75486 1.81875 3.59820 -0.00062 0.00072 -0.02668 751.63463 544.41142 693.10065 -0.00298 0.00000 0.00000 0.00000 + C 2.63933 2.70371 4.45152 0.02685 -0.02471 -0.00460 151.38354 281.77655 523.13056 0.00196 0.00000 0.00000 0.00000 + C 1.81470 1.77672 -0.01000 0.00817 -0.02750 0.04918 57.16836 325.21885 150.60278 0.00496 0.00000 0.00000 0.00000 + C 2.76354 2.64165 0.91771 -0.05527 0.01785 -0.03604 876.06328 356.74070 127.84186 -0.00610 0.00000 0.00000 0.00000 + C 1.78325 3.53610 1.77930 0.03329 -0.00990 0.01346 136.97881 898.15154 -684.06380 0.00227 0.00000 0.00000 0.00000 + C 2.67695 4.44224 2.66157 -0.01464 0.00068 -0.00506 802.27005 -869.38863 202.78792 0.00762 0.00000 0.00000 0.00000 + C 3.63211 1.75415 1.79965 -0.01094 0.00751 0.00894 -75.19072 -458.96589 221.30173 -0.00148 0.00000 0.00000 0.00000 + C 4.50261 2.65975 2.70898 -0.01796 -0.00238 -0.02771 -166.74285 -208.09294 -995.71799 0.00084 0.00000 0.00000 0.00000 + C 3.56949 -0.00207 0.00199 0.01007 0.00776 -0.00180 140.99341 186.35200 -112.36288 -0.00724 0.00000 0.00000 0.00000 + C 4.50461 0.87168 0.88665 -0.03076 -0.00216 0.01368 347.02913 -587.86239 705.52582 0.00229 0.00000 0.00000 0.00000 +16 +time= 299.000 (fs) Energy= -92.33878 (Hartree) Temperature= 330.748 (Given Temp.= 800.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07371 3.60825 3.49391 0.03291 -0.03477 0.05870 -611.14605 10.70960 -37.83485 0.01101 0.00000 0.00000 0.00000 + C 0.83988 4.39321 4.45310 0.00655 0.06139 -0.04840 -335.77503 -283.97145 337.07156 -0.00282 0.00000 0.00000 0.00000 + C -0.04363 1.77555 1.76645 0.02442 -0.00316 0.02073 -551.62639 234.72480 -190.44926 -0.00069 0.00000 0.00000 0.00000 + C 0.84491 2.69855 2.69215 0.00013 -0.00644 -0.03712 -900.15566 167.86777 -193.85040 -0.00426 0.00000 0.00000 0.00000 + C 1.75610 -0.01907 1.73354 -0.01220 0.02231 0.05241 -420.53156 -421.52642 -1038.29345 -0.00018 0.00000 0.00000 0.00000 + C 2.60707 0.93750 2.65770 0.01552 -0.00194 -0.02253 28.24551 -41.76450 365.13358 -0.00528 0.00000 0.00000 0.00000 + C 1.76231 1.82419 3.60399 -0.00981 -0.00443 -0.02831 744.90135 544.43730 579.18892 -0.00380 0.00000 0.00000 0.00000 + C 2.64194 2.70549 4.45653 0.02621 -0.02402 -0.01297 261.22653 178.38718 501.17377 0.00360 0.00000 0.00000 0.00000 + C 1.81560 1.77882 -0.00647 0.00928 -0.03043 0.04409 90.53089 210.10045 352.46412 0.00388 0.00000 0.00000 0.00000 + C 2.76997 2.64594 0.91749 -0.06220 0.01517 -0.03663 643.31133 428.43440 -21.55535 -0.00680 0.00000 0.00000 0.00000 + C 1.78599 3.54462 1.77306 0.03319 -0.02206 0.02332 273.44496 852.42851 -624.82302 0.00386 0.00000 0.00000 0.00000 + C 2.68433 4.43362 2.66338 -0.02343 0.01347 -0.00543 737.41573 -861.68022 180.71941 0.00814 0.00000 0.00000 0.00000 + C 3.63091 1.74989 1.80222 -0.01008 0.00770 0.00806 -119.90213 -425.39033 256.86210 -0.00162 0.00000 0.00000 0.00000 + C 4.50021 2.65759 2.69793 -0.01526 -0.00345 -0.01946 -239.89338 -216.69857 -1104.50697 0.00161 0.00000 0.00000 0.00000 + C 3.57131 0.00010 0.00080 0.01410 0.00100 -0.00046 181.71242 217.36897 -119.24800 -0.00852 0.00000 0.00000 0.00000 + C 4.50679 0.86575 0.89423 -0.02920 0.00936 0.00430 218.24149 -593.42748 757.94785 0.00188 0.00000 0.00000 0.00000 +16 +time= 300.000 (fs) Energy= -92.33629 (Hartree) Temperature= 290.606 (Given Temp.= 799.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07844 3.60693 3.49595 0.03708 -0.03284 0.05533 -473.32401 -132.76142 204.49830 0.01202 0.00000 0.00000 0.00000 + C 0.83681 4.39291 4.45446 0.00641 0.06375 -0.05165 -307.64964 -29.54710 136.11289 -0.00291 0.00000 0.00000 0.00000 + C -0.04812 1.77776 1.76541 0.02799 -0.00796 0.02499 -449.02018 220.97026 -104.32681 -0.00052 0.00000 0.00000 0.00000 + C 0.83595 2.69996 2.68869 0.00958 -0.00533 -0.03462 -896.68039 140.80258 -346.50404 -0.00538 0.00000 0.00000 0.00000 + C 1.75141 -0.02235 1.72535 -0.00979 0.02487 0.05871 -469.52468 -327.94554 -818.59779 -0.00070 0.00000 0.00000 0.00000 + C 2.60799 0.93701 2.66041 0.01059 -0.00162 -0.02315 92.19342 -49.55933 270.83351 -0.00505 0.00000 0.00000 0.00000 + C 1.76933 1.82944 3.60859 -0.01818 -0.00956 -0.02976 701.92002 524.41135 460.34181 -0.00431 0.00000 0.00000 0.00000 + C 2.64563 2.70628 4.46099 0.02404 -0.02182 -0.01990 368.51087 78.72151 445.88427 0.00505 0.00000 0.00000 0.00000 + C 1.81689 1.77966 -0.00114 0.00847 -0.03103 0.03615 128.49584 83.86948 533.21295 0.00238 0.00000 0.00000 0.00000 + C 2.77382 2.65083 0.91577 -0.06605 0.01093 -0.03416 384.39863 489.71073 -172.74254 -0.00717 0.00000 0.00000 0.00000 + C 1.79008 3.55221 1.76779 0.03093 -0.03260 0.03106 409.50563 758.62562 -526.56515 0.00519 0.00000 0.00000 0.00000 + C 2.69071 4.42559 2.66496 -0.03010 0.02477 -0.00461 638.23280 -803.11962 157.62572 0.00832 0.00000 0.00000 0.00000 + C 3.62930 1.74597 1.80511 -0.01004 0.00816 0.00543 -161.14639 -392.13037 289.21063 -0.00165 0.00000 0.00000 0.00000 + C 4.49719 2.65529 2.68612 -0.01170 -0.00435 -0.00922 -302.13677 -230.13140 -1181.26051 0.00232 0.00000 0.00000 0.00000 + C 3.57370 0.00231 -0.00041 0.01728 -0.00598 0.00067 239.25506 220.84182 -120.84444 -0.00926 0.00000 0.00000 0.00000 + C 4.50776 0.86022 0.90196 -0.02640 0.02027 -0.00500 96.96978 -552.75857 773.12121 0.00167 0.00000 0.00000 0.00000 +16 +time= 301.000 (fs) Energy= -92.33491 (Hartree) Temperature= 264.131 (Given Temp.= 798.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08164 3.60424 3.50028 0.03908 -0.02858 0.04795 -319.68544 -268.28265 432.92681 0.01256 0.00000 0.00000 0.00000 + C 0.83400 4.39525 4.45368 0.00722 0.06282 -0.05078 -280.89776 234.03102 -77.51672 -0.00308 0.00000 0.00000 0.00000 + C -0.05145 1.77964 1.76540 0.03016 -0.01161 0.02678 -332.96960 187.97151 -1.03620 -0.00035 0.00000 0.00000 0.00000 + C 0.82738 2.70114 2.68379 0.01915 -0.00483 -0.02955 -856.30564 118.74207 -489.33405 -0.00642 0.00000 0.00000 0.00000 + C 1.74631 -0.02460 1.71960 -0.00645 0.02669 0.06070 -509.60150 -224.77280 -575.31268 -0.00113 0.00000 0.00000 0.00000 + C 2.60935 0.93645 2.66215 0.00586 -0.00217 -0.02120 135.84736 -56.11718 174.87136 -0.00484 0.00000 0.00000 0.00000 + C 1.77559 1.83428 3.61196 -0.02531 -0.01426 -0.03106 626.14313 484.50386 336.86551 -0.00445 0.00000 0.00000 0.00000 + C 2.65030 2.70616 4.46462 0.02038 -0.01837 -0.02493 467.48290 -11.43355 363.18960 0.00625 0.00000 0.00000 0.00000 + C 1.81852 1.77921 0.00568 0.00593 -0.02947 0.02572 163.36158 -44.37781 682.04379 0.00062 0.00000 0.00000 0.00000 + C 2.77493 2.65618 0.91263 -0.06682 0.00519 -0.02858 111.05239 534.53822 -313.82977 -0.00722 0.00000 0.00000 0.00000 + C 1.79545 3.55844 1.76381 0.02635 -0.04073 0.03609 536.94965 623.30906 -397.79633 0.00624 0.00000 0.00000 0.00000 + C 2.69584 4.41859 2.66634 -0.03414 0.03376 -0.00255 513.22781 -699.94528 138.35482 0.00821 0.00000 0.00000 0.00000 + C 3.62728 1.74239 1.80823 -0.01074 0.00897 0.00112 -202.52054 -357.96557 311.31901 -0.00154 0.00000 0.00000 0.00000 + C 4.49369 2.65281 2.67394 -0.00747 -0.00488 0.00250 -350.22967 -247.83104 -1218.38073 0.00304 0.00000 0.00000 0.00000 + C 3.57680 0.00427 -0.00159 0.01936 -0.01253 0.00141 310.40163 196.02623 -118.04077 -0.00949 0.00000 0.00000 0.00000 + C 4.50764 0.85554 0.90948 -0.02244 0.02961 -0.01347 -12.25627 -468.39610 751.67634 0.00160 0.00000 0.00000 0.00000 +16 +time= 302.000 (fs) Energy= -92.33473 (Hartree) Temperature= 254.838 (Given Temp.= 797.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08322 3.60038 3.50660 0.03894 -0.02218 0.03690 -158.54941 -386.89967 632.00717 0.01265 0.00000 0.00000 0.00000 + C 0.83148 4.40020 4.45081 0.00889 0.05854 -0.04579 -251.52955 494.47348 -287.79295 -0.00337 0.00000 0.00000 0.00000 + C -0.05353 1.78104 1.76650 0.03080 -0.01385 0.02602 -208.73468 140.32597 109.75752 -0.00013 0.00000 0.00000 0.00000 + C 0.81960 2.70213 2.67767 0.02854 -0.00484 -0.02225 -778.49862 99.03689 -612.46962 -0.00740 0.00000 0.00000 0.00000 + C 1.74094 -0.02575 1.71635 -0.00223 0.02786 0.05862 -537.14283 -114.61148 -325.11248 -0.00155 0.00000 0.00000 0.00000 + C 2.61095 0.93579 2.66303 0.00145 -0.00358 -0.01703 160.30095 -65.08180 87.40328 -0.00462 0.00000 0.00000 0.00000 + C 1.78081 1.83855 3.61405 -0.03094 -0.01821 -0.03218 522.42631 426.40599 208.87085 -0.00425 0.00000 0.00000 0.00000 + C 2.65583 2.70529 4.46723 0.01542 -0.01404 -0.02777 552.54935 -87.38555 260.57637 0.00718 0.00000 0.00000 0.00000 + C 1.82040 1.77755 0.01357 0.00194 -0.02604 0.01349 188.11823 -166.29589 789.53424 -0.00125 0.00000 0.00000 0.00000 + C 2.77328 2.66175 0.90830 -0.06460 -0.00174 -0.02028 -165.28516 556.99499 -432.66146 -0.00688 0.00000 0.00000 0.00000 + C 1.80192 3.56300 1.76132 0.01938 -0.04578 0.03812 646.83852 455.89903 -249.16864 0.00694 0.00000 0.00000 0.00000 + C 2.69957 4.41298 2.66762 -0.03532 0.03987 0.00071 372.76244 -561.28807 128.01008 0.00784 0.00000 0.00000 0.00000 + C 3.62480 1.73918 1.81139 -0.01200 0.01014 -0.00454 -247.33445 -321.31904 316.40989 -0.00127 0.00000 0.00000 0.00000 + C 4.48987 2.65012 2.66184 -0.00292 -0.00489 0.01495 -381.74193 -268.31283 -1210.07735 0.00380 0.00000 0.00000 0.00000 + C 3.58071 0.00572 -0.00272 0.02008 -0.01812 0.00170 390.96955 144.59560 -112.43316 -0.00930 0.00000 0.00000 0.00000 + C 4.50659 0.85207 0.91645 -0.01737 0.03659 -0.02051 -105.14874 -346.53760 697.14626 0.00162 0.00000 0.00000 0.00000 +16 +time= 303.000 (fs) Energy= -92.33547 (Hartree) Temperature= 261.377 (Given Temp.= 796.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08320 3.59557 3.51448 0.03687 -0.01396 0.02296 2.09440 -480.35378 787.51020 0.01235 0.00000 0.00000 0.00000 + C 0.82932 4.40759 4.44602 0.01109 0.05103 -0.03710 -215.76368 739.17636 -478.77948 -0.00373 0.00000 0.00000 0.00000 + C -0.05435 1.78188 1.76868 0.02995 -0.01451 0.02272 -82.01836 83.62091 217.98406 0.00019 0.00000 0.00000 0.00000 + C 0.81296 2.70293 2.67060 0.03735 -0.00534 -0.01307 -663.55000 79.46414 -707.27940 -0.00829 0.00000 0.00000 0.00000 + C 1.73546 -0.02574 1.71551 0.00273 0.02855 0.05293 -548.68368 0.40487 -83.66334 -0.00202 0.00000 0.00000 0.00000 + C 2.61262 0.93499 2.66320 -0.00255 -0.00576 -0.01121 166.98082 -80.13625 17.15843 -0.00436 0.00000 0.00000 0.00000 + C 1.78478 1.84207 3.61481 -0.03488 -0.02129 -0.03306 396.43966 352.81932 76.39586 -0.00379 0.00000 0.00000 0.00000 + C 2.66201 2.70383 4.46869 0.00945 -0.00932 -0.02840 618.74528 -145.84999 146.56107 0.00784 0.00000 0.00000 0.00000 + C 1.82237 1.77480 0.02206 -0.00298 -0.02105 0.00009 196.92089 -274.80205 848.73086 -0.00310 0.00000 0.00000 0.00000 + C 2.76894 2.66727 0.90312 -0.05966 -0.00954 -0.00990 -433.64666 552.21851 -518.54440 -0.00613 0.00000 0.00000 0.00000 + C 1.80922 3.56568 1.76040 0.01027 -0.04740 0.03713 729.86100 268.20500 -92.33743 0.00722 0.00000 0.00000 0.00000 + C 2.70185 4.40899 2.66893 -0.03357 0.04280 0.00494 227.97168 -398.41945 131.46907 0.00725 0.00000 0.00000 0.00000 + C 3.62182 1.73637 1.81438 -0.01360 0.01151 -0.01102 -298.11216 -280.59161 298.88936 -0.00087 0.00000 0.00000 0.00000 + C 4.48591 2.64723 2.65030 0.00171 -0.00430 0.02741 -395.45940 -289.63360 -1153.28432 0.00461 0.00000 0.00000 0.00000 + C 3.58547 0.00642 -0.00378 0.01930 -0.02230 0.00158 475.78749 70.21905 -105.88762 -0.00878 0.00000 0.00000 0.00000 + C 4.50481 0.85011 0.92260 -0.01136 0.04069 -0.02583 -177.56727 -196.34143 615.07707 0.00160 0.00000 0.00000 0.00000 +16 +time= 304.000 (fs) Energy= -92.33661 (Hartree) Temperature= 278.374 (Given Temp.= 795.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08165 3.59016 3.52336 0.03315 -0.00470 0.00724 155.02195 -541.48985 888.08003 0.01172 0.00000 0.00000 0.00000 + C 0.82761 4.41715 4.43966 0.01350 0.04058 -0.02519 -171.26356 955.94227 -635.97802 -0.00410 0.00000 0.00000 0.00000 + C -0.05394 1.78212 1.77181 0.02760 -0.01356 0.01716 41.64926 24.06136 313.65285 0.00065 0.00000 0.00000 0.00000 + C 0.80783 2.70351 2.66293 0.04528 -0.00618 -0.00264 -513.12047 57.90758 -766.33996 -0.00902 0.00000 0.00000 0.00000 + C 1.73004 -0.02455 1.71686 0.00819 0.02872 0.04437 -541.11330 118.90509 135.28824 -0.00253 0.00000 0.00000 0.00000 + C 2.61420 0.93395 2.66291 -0.00605 -0.00847 -0.00441 157.50255 -104.53371 -29.27868 -0.00403 0.00000 0.00000 0.00000 + C 1.78732 1.84474 3.61421 -0.03700 -0.02329 -0.03347 254.41194 266.94755 -60.27458 -0.00316 0.00000 0.00000 0.00000 + C 2.66863 2.70198 4.46899 0.00279 -0.00463 -0.02701 662.10520 -185.47216 29.70402 0.00825 0.00000 0.00000 0.00000 + C 1.82423 1.77116 0.03061 -0.00837 -0.01491 -0.01385 185.85634 -363.92673 854.80934 -0.00478 0.00000 0.00000 0.00000 + C 2.76210 2.67244 0.89749 -0.05228 -0.01756 0.00177 -684.12827 516.43500 -563.16771 -0.00500 0.00000 0.00000 0.00000 + C 1.81699 3.56642 1.76101 -0.00062 -0.04555 0.03354 777.38819 73.42391 61.02245 0.00708 0.00000 0.00000 0.00000 + C 2.70275 4.40676 2.67046 -0.02916 0.04245 0.00968 90.23866 -223.53083 152.81209 0.00651 0.00000 0.00000 0.00000 + C 3.61826 1.73402 1.81693 -0.01539 0.01299 -0.01770 -356.58578 -234.67808 255.13843 -0.00037 0.00000 0.00000 0.00000 + C 4.48200 2.64413 2.63983 0.00607 -0.00310 0.03899 -391.07731 -309.40225 -1047.44954 0.00538 0.00000 0.00000 0.00000 + C 3.59106 0.00620 -0.00478 0.01706 -0.02480 0.00114 559.04418 -21.76387 -100.08386 -0.00807 0.00000 0.00000 0.00000 + C 4.50255 0.84982 0.92772 -0.00475 0.04175 -0.02938 -225.92958 -28.82529 512.06491 0.00146 0.00000 0.00000 0.00000 +16 +time= 305.000 (fs) Energy= -92.33763 (Hartree) Temperature= 298.728 (Given Temp.= 794.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07871 3.58450 3.53262 0.02818 0.00486 -0.00900 294.14436 -565.96340 926.32316 0.01087 0.00000 0.00000 0.00000 + C 0.82644 4.42848 4.43219 0.01571 0.02781 -0.01103 -116.79224 1133.44903 -746.57272 -0.00455 0.00000 0.00000 0.00000 + C -0.05237 1.78180 1.77569 0.02400 -0.01107 0.00992 156.68244 -31.97101 387.78444 0.00132 0.00000 0.00000 0.00000 + C 0.80453 2.70384 2.65509 0.05185 -0.00729 0.00829 -329.82537 32.81904 -784.49513 -0.00957 0.00000 0.00000 0.00000 + C 1.72492 -0.02216 1.72007 0.01390 0.02839 0.03392 -512.12010 239.38887 320.79279 -0.00299 0.00000 0.00000 0.00000 + C 2.61554 0.93254 2.66243 -0.00898 -0.01136 0.00257 133.84354 -140.60927 -47.92962 -0.00359 0.00000 0.00000 0.00000 + C 1.78835 1.84647 3.61221 -0.03732 -0.02429 -0.03316 103.06397 172.73322 -199.90642 -0.00242 0.00000 0.00000 0.00000 + C 2.67543 2.69991 4.46817 -0.00407 -0.00040 -0.02403 679.84603 -206.34992 -82.27458 0.00841 0.00000 0.00000 0.00000 + C 1.82576 1.76687 0.03866 -0.01367 -0.00796 -0.02752 152.82398 -429.17461 805.15785 -0.00612 0.00000 0.00000 0.00000 + C 2.75302 2.67692 0.89187 -0.04288 -0.02521 0.01356 -907.66149 448.33657 -561.10492 -0.00362 0.00000 0.00000 0.00000 + C 1.82481 3.56527 1.76302 -0.01249 -0.04041 0.02805 782.02630 -115.02628 200.83253 0.00653 0.00000 0.00000 0.00000 + C 2.70245 4.40626 2.67241 -0.02252 0.03902 0.01441 -30.03477 -49.19822 194.39392 0.00561 0.00000 0.00000 0.00000 + C 3.61402 1.73220 1.81877 -0.01706 0.01438 -0.02392 -423.81593 -182.84500 183.91922 0.00017 0.00000 0.00000 0.00000 + C 4.47831 2.64088 2.63088 0.00985 -0.00148 0.04887 -369.50596 -325.07186 -895.29646 0.00602 0.00000 0.00000 0.00000 + C 3.59741 0.00495 -0.00574 0.01348 -0.02540 0.00066 635.08594 -124.92247 -96.35097 -0.00727 0.00000 0.00000 0.00000 + C 4.50007 0.85127 0.93167 0.00199 0.03997 -0.03132 -247.76069 144.40531 394.72691 0.00119 0.00000 0.00000 0.00000 +16 +time= 306.000 (fs) Energy= -92.33820 (Hartree) Temperature= 316.590 (Given Temp.= 793.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07456 3.57898 3.54162 0.02236 0.01382 -0.02426 414.77854 -552.23169 899.65043 0.00979 0.00000 0.00000 0.00000 + C 0.82592 4.44111 4.42418 0.01727 0.01352 0.00431 -52.83808 1262.44679 -801.24322 -0.00505 0.00000 0.00000 0.00000 + C -0.04979 1.78102 1.78003 0.01940 -0.00723 0.00164 258.33234 -78.26050 433.49162 0.00219 0.00000 0.00000 0.00000 + C 0.80335 2.70387 2.64750 0.05673 -0.00845 0.01902 -118.03115 3.00756 -759.27225 -0.00982 0.00000 0.00000 0.00000 + C 1.72032 -0.01856 1.72473 0.01947 0.02739 0.02266 -460.27981 360.35258 465.51799 -0.00333 0.00000 0.00000 0.00000 + C 2.61652 0.93065 2.66205 -0.01121 -0.01407 0.00899 98.08481 -189.37418 -37.87710 -0.00298 0.00000 0.00000 0.00000 + C 1.78784 1.84721 3.60881 -0.03575 -0.02419 -0.03205 -50.91004 73.84208 -340.23049 -0.00160 0.00000 0.00000 0.00000 + C 2.68214 2.69781 4.46634 -0.01079 0.00308 -0.01993 670.86311 -210.31411 -183.22423 0.00834 0.00000 0.00000 0.00000 + C 1.82674 1.76220 0.04566 -0.01842 -0.00047 -0.04021 97.77036 -467.16867 700.04765 -0.00694 0.00000 0.00000 0.00000 + C 2.74206 2.68041 0.88676 -0.03184 -0.03185 0.02437 -1096.60258 348.84512 -511.31785 -0.00214 0.00000 0.00000 0.00000 + C 1.83220 3.56243 1.76621 -0.02448 -0.03249 0.02153 739.22162 -284.32020 319.76431 0.00558 0.00000 0.00000 0.00000 + C 2.70121 4.40739 2.67497 -0.01433 0.03289 0.01847 -124.02697 112.61757 256.54553 0.00453 0.00000 0.00000 0.00000 + C 3.60902 1.73095 1.81963 -0.01849 0.01563 -0.02899 -499.72762 -125.07592 86.51192 0.00071 0.00000 0.00000 0.00000 + C 4.47498 2.63753 2.62385 0.01289 0.00047 0.05629 -332.83774 -334.89104 -702.58123 0.00639 0.00000 0.00000 0.00000 + C 3.60440 0.00263 -0.00669 0.00883 -0.02420 0.00049 698.56708 -231.90213 -94.81056 -0.00650 0.00000 0.00000 0.00000 + C 4.49765 0.85439 0.93436 0.00814 0.03565 -0.03192 -242.36386 312.42674 269.02746 0.00083 0.00000 0.00000 0.00000 +16 +time= 307.000 (fs) Energy= -92.33829 (Hartree) Temperature= 329.652 (Given Temp.= 792.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06942 3.57395 3.54973 0.01599 0.02130 -0.03714 513.72590 -502.28593 811.12811 0.00835 0.00000 0.00000 0.00000 + C 0.82610 4.45447 4.41623 0.01793 -0.00145 0.01956 18.37480 1336.53550 -794.60713 -0.00548 0.00000 0.00000 0.00000 + C -0.04636 1.77992 1.78449 0.01414 -0.00236 -0.00683 342.79792 -109.31772 446.27828 0.00318 0.00000 0.00000 0.00000 + C 0.80452 2.70355 2.64059 0.05943 -0.00970 0.02864 116.58680 -31.99495 -690.83398 -0.00965 0.00000 0.00000 0.00000 + C 1.71646 -0.01376 1.73039 0.02463 0.02549 0.01151 -385.60585 479.54775 566.28289 -0.00353 0.00000 0.00000 0.00000 + C 2.61705 0.92814 2.66204 -0.01254 -0.01627 0.01422 52.84895 -250.46425 -1.06893 -0.00218 0.00000 0.00000 0.00000 + C 1.78584 1.84695 3.60402 -0.03238 -0.02312 -0.02993 -200.39334 -25.70869 -478.55857 -0.00073 0.00000 0.00000 0.00000 + C 2.68850 2.69581 4.46365 -0.01702 0.00579 -0.01520 635.37223 -200.29477 -268.89221 0.00806 0.00000 0.00000 0.00000 + C 1.82696 1.75744 0.05108 -0.02233 0.00722 -0.05119 22.49062 -475.55310 542.32349 -0.00717 0.00000 0.00000 0.00000 + C 2.72961 2.68262 0.88259 -0.01957 -0.03692 0.03305 -1244.46401 221.24537 -417.13319 -0.00067 0.00000 0.00000 0.00000 + C 1.83868 3.55819 1.77035 -0.03556 -0.02239 0.01482 647.69889 -423.43206 413.76645 0.00435 0.00000 0.00000 0.00000 + C 2.69936 4.40990 2.67834 -0.00533 0.02458 0.02119 -185.36392 251.27426 336.92892 0.00324 0.00000 0.00000 0.00000 + C 3.60319 1.73033 1.81930 -0.01949 0.01660 -0.03235 -583.63393 -61.62308 -33.07117 0.00118 0.00000 0.00000 0.00000 + C 4.47214 2.63416 2.61907 0.01508 0.00256 0.06064 -283.78886 -337.51406 -478.14365 0.00641 0.00000 0.00000 0.00000 + C 3.61185 -0.00073 -0.00763 0.00352 -0.02128 0.00088 745.15973 -335.79178 -94.18708 -0.00580 0.00000 0.00000 0.00000 + C 4.49553 0.85904 0.93575 0.01318 0.02933 -0.03156 -211.80591 465.37749 139.78776 0.00043 0.00000 0.00000 0.00000 +16 +time= 308.000 (fs) Energy= -92.33822 (Hartree) Temperature= 339.915 (Given Temp.= 791.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06354 3.56974 3.55642 0.00939 0.02675 -0.04642 588.81015 -421.49546 669.44419 0.00648 0.00000 0.00000 0.00000 + C 0.82703 4.46799 4.40897 0.01762 -0.01614 0.03340 93.49623 1352.37527 -726.05472 -0.00563 0.00000 0.00000 0.00000 + C -0.04228 1.77871 1.78874 0.00871 0.00316 -0.01470 407.37801 -120.78779 424.97328 0.00423 0.00000 0.00000 0.00000 + C 0.80818 2.70282 2.63476 0.05962 -0.01085 0.03663 366.27847 -72.76489 -582.74942 -0.00901 0.00000 0.00000 0.00000 + C 1.71357 -0.00782 1.73662 0.02899 0.02257 0.00130 -289.12682 593.76913 623.36952 -0.00357 0.00000 0.00000 0.00000 + C 2.61706 0.92492 2.66262 -0.01283 -0.01761 0.01765 1.53841 -322.17229 58.09073 -0.00125 0.00000 0.00000 0.00000 + C 1.78245 1.84573 3.59791 -0.02727 -0.02117 -0.02672 -338.52570 -122.32642 -611.18718 0.00018 0.00000 0.00000 0.00000 + C 2.69424 2.69402 4.46028 -0.02254 0.00765 -0.01034 574.85388 -179.26059 -336.71797 0.00757 0.00000 0.00000 0.00000 + C 1.82626 1.75291 0.05446 -0.02518 0.01483 -0.05968 -70.12647 -453.04241 337.68432 -0.00687 0.00000 0.00000 0.00000 + C 2.71615 2.68333 0.87973 -0.00658 -0.03997 0.03885 -1346.19195 71.10868 -286.22878 0.00064 0.00000 0.00000 0.00000 + C 1.84378 3.55296 1.77517 -0.04472 -0.01091 0.00866 510.09019 -523.49212 482.20038 0.00299 0.00000 0.00000 0.00000 + C 2.69725 4.41348 2.68265 0.00372 0.01473 0.02202 -210.51695 357.96082 430.65022 0.00174 0.00000 0.00000 0.00000 + C 3.59644 1.73040 1.81762 -0.01994 0.01713 -0.03362 -674.27720 6.71632 -168.54329 0.00153 0.00000 0.00000 0.00000 + C 4.46989 2.63084 2.61674 0.01629 0.00462 0.06137 -225.47404 -332.16403 -233.25179 0.00615 0.00000 0.00000 0.00000 + C 3.61957 -0.00502 -0.00855 -0.00214 -0.01694 0.00214 772.01791 -429.78614 -92.13145 -0.00520 0.00000 0.00000 0.00000 + C 4.49393 0.86500 0.93586 0.01646 0.02158 -0.03042 -160.22413 595.36190 10.45198 0.00003 0.00000 0.00000 0.00000 +16 +time= 309.000 (fs) Energy= -92.33842 (Hartree) Temperature= 352.633 (Given Temp.= 790.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05715 3.56656 3.56130 0.00291 0.02972 -0.05141 638.95651 -317.49291 488.08261 0.00426 0.00000 0.00000 0.00000 + C 0.82872 4.48110 4.40297 0.01644 -0.02979 0.04487 168.87460 1310.15408 -600.13672 -0.00547 0.00000 0.00000 0.00000 + C -0.03777 1.77762 1.79245 0.00344 0.00890 -0.02123 451.34112 -109.69163 371.46629 0.00521 0.00000 0.00000 0.00000 + C 0.81440 2.70163 2.63035 0.05694 -0.01183 0.04231 621.93338 -119.23913 -440.70215 -0.00786 0.00000 0.00000 0.00000 + C 1.71184 -0.00083 1.74302 0.03227 0.01839 -0.00729 -173.39197 699.03828 640.26836 -0.00350 0.00000 0.00000 0.00000 + C 2.61654 0.92091 2.66395 -0.01195 -0.01777 0.01890 -51.86604 -401.46313 132.78782 -0.00026 0.00000 0.00000 0.00000 + C 1.77787 1.84360 3.59057 -0.02055 -0.01857 -0.02235 -458.46521 -212.76236 -733.98613 0.00107 0.00000 0.00000 0.00000 + C 2.69916 2.69251 4.45642 -0.02713 0.00884 -0.00570 491.50459 -150.50346 -386.10628 0.00690 0.00000 0.00000 0.00000 + C 1.82450 1.74892 0.05541 -0.02683 0.02194 -0.06493 -176.38639 -399.38806 94.86846 -0.00607 0.00000 0.00000 0.00000 + C 2.70217 2.68239 0.87843 0.00640 -0.04071 0.04124 -1398.38839 -94.21586 -129.44783 0.00159 0.00000 0.00000 0.00000 + C 1.84711 3.54717 1.78045 -0.05112 0.00114 0.00351 332.99289 -578.52712 527.21134 0.00164 0.00000 0.00000 0.00000 + C 2.69526 4.41774 2.68795 0.01215 0.00414 0.02056 -198.77683 426.19469 530.43188 0.00010 0.00000 0.00000 0.00000 + C 3.58874 1.73118 1.81450 -0.01964 0.01713 -0.03255 -769.83536 78.46393 -311.97284 0.00173 0.00000 0.00000 0.00000 + C 4.46827 2.62765 2.61692 0.01649 0.00655 0.05828 -161.55087 -318.86206 18.49423 0.00563 0.00000 0.00000 0.00000 + C 3.62735 -0.01011 -0.00940 -0.00785 -0.01147 0.00439 777.46572 -508.24115 -84.92662 -0.00468 0.00000 0.00000 0.00000 + C 4.49299 0.87196 0.93470 0.01767 0.01296 -0.02868 -94.40775 696.53587 -116.33245 -0.00029 0.00000 0.00000 0.00000 +16 +time= 310.000 (fs) Energy= -92.33926 (Hartree) Temperature= 373.754 (Given Temp.= 789.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05050 3.56456 3.56414 -0.00303 0.03011 -0.05185 664.34947 -199.75726 283.39974 0.00184 0.00000 0.00000 0.00000 + C 0.83113 4.49322 4.39872 0.01444 -0.04163 0.05309 241.10068 1212.79217 -425.04387 -0.00510 0.00000 0.00000 0.00000 + C -0.03302 1.77687 1.79536 -0.00132 0.01434 -0.02579 475.11222 -74.65864 290.45112 0.00604 0.00000 0.00000 0.00000 + C 0.82313 2.69992 2.62762 0.05116 -0.01248 0.04532 872.68802 -171.00132 -273.01817 -0.00622 0.00000 0.00000 0.00000 + C 1.71142 0.00707 1.74925 0.03424 0.01284 -0.01395 -42.07355 790.34632 623.01985 -0.00334 0.00000 0.00000 0.00000 + C 2.61552 0.91607 2.66609 -0.00991 -0.01653 0.01778 -102.74618 -483.85141 214.47547 0.00070 0.00000 0.00000 0.00000 + C 1.77233 1.84066 3.58215 -0.01235 -0.01555 -0.01676 -553.65952 -294.60382 -842.44554 0.00187 0.00000 0.00000 0.00000 + C 2.70304 2.69135 4.45224 -0.03068 0.00950 -0.00159 388.37287 -116.55200 -417.83290 0.00608 0.00000 0.00000 0.00000 + C 1.82158 1.74576 0.05367 -0.02722 0.02816 -0.06623 -291.98170 -315.84287 -174.36929 -0.00487 0.00000 0.00000 0.00000 + C 2.68816 2.67973 0.87884 0.01855 -0.03904 0.04007 -1400.34333 -266.10427 40.19140 0.00207 0.00000 0.00000 0.00000 + C 1.84838 3.54132 1.78597 -0.05416 0.01296 -0.00046 126.42022 -585.58120 552.75675 0.00046 0.00000 0.00000 0.00000 + C 2.69374 4.42227 2.69422 0.01934 -0.00641 0.01667 -152.04263 452.39467 627.24398 -0.00161 0.00000 0.00000 0.00000 + C 3.58007 1.73270 1.80995 -0.01840 0.01638 -0.02909 -867.61490 151.75422 -454.35098 0.00180 0.00000 0.00000 0.00000 + C 4.46731 2.62467 2.61954 0.01567 0.00838 0.05136 -95.90616 -297.93397 262.33448 0.00496 0.00000 0.00000 0.00000 + C 3.63495 -0.01577 -0.01008 -0.01324 -0.00525 0.00763 760.77191 -566.50717 -68.31293 -0.00416 0.00000 0.00000 0.00000 + C 4.49276 0.87961 0.93231 0.01657 0.00397 -0.02639 -22.44744 765.10656 -238.49912 -0.00052 0.00000 0.00000 0.00000 +16 +time= 311.000 (fs) Energy= -92.34082 (Hartree) Temperature= 407.122 (Given Temp.= 788.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04384 3.56378 3.56487 -0.00803 0.02794 -0.04788 666.78515 -78.33115 73.04090 -0.00058 0.00000 0.00000 0.00000 + C 0.83420 4.50389 4.39660 0.01194 -0.05108 0.05745 307.03009 1066.19842 -212.61967 -0.00454 0.00000 0.00000 0.00000 + C -0.02822 1.77671 1.79725 -0.00524 0.01899 -0.02808 480.40873 -16.31018 189.22583 0.00659 0.00000 0.00000 0.00000 + C 0.83419 2.69765 2.62673 0.04214 -0.01252 0.04542 1106.44303 -226.99387 -89.65342 -0.00415 0.00000 0.00000 0.00000 + C 1.71242 0.01569 1.75504 0.03472 0.00588 -0.01853 100.23015 861.97784 578.82551 -0.00313 0.00000 0.00000 0.00000 + C 2.61405 0.91043 2.66903 -0.00684 -0.01373 0.01430 -146.42942 -563.85045 293.72227 0.00153 0.00000 0.00000 0.00000 + C 1.76615 1.83699 3.57283 -0.00292 -0.01238 -0.00993 -617.73929 -366.22882 -931.51402 0.00252 0.00000 0.00000 0.00000 + C 2.70573 2.69055 4.44790 -0.03300 0.00978 0.00181 268.95413 -79.38341 -433.86317 0.00513 0.00000 0.00000 0.00000 + C 1.81745 1.74371 0.04911 -0.02634 0.03294 -0.06314 -412.30353 -205.16843 -455.19425 -0.00339 0.00000 0.00000 0.00000 + C 2.67462 2.67538 0.88092 0.02897 -0.03492 0.03553 -1354.34150 -435.28769 208.70810 0.00209 0.00000 0.00000 0.00000 + C 1.84741 3.53587 1.79161 -0.05341 0.02369 -0.00331 -97.08832 -544.56440 563.37947 -0.00045 0.00000 0.00000 0.00000 + C 2.69300 4.42663 2.70134 0.02487 -0.01612 0.01046 -74.52448 435.88554 711.17849 -0.00334 0.00000 0.00000 0.00000 + C 3.57043 1.73494 1.80409 -0.01595 0.01474 -0.02339 -964.08478 223.76114 -586.21368 0.00174 0.00000 0.00000 0.00000 + C 4.46699 2.62197 2.62438 0.01380 0.01020 0.04091 -32.44627 -269.55837 483.08840 0.00424 0.00000 0.00000 0.00000 + C 3.64218 -0.02178 -0.01046 -0.01819 0.00137 0.01159 722.69095 -601.22482 -37.91823 -0.00356 0.00000 0.00000 0.00000 + C 4.49322 0.88760 0.92877 0.01324 -0.00481 -0.02351 46.41537 799.07864 -354.19253 -0.00069 0.00000 0.00000 0.00000 +16 +time= 312.000 (fs) Energy= -92.34282 (Hartree) Temperature= 452.192 (Given Temp.= 787.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03734 3.56415 3.56361 -0.01173 0.02359 -0.03996 649.55867 36.70380 -125.48741 -0.00295 0.00000 0.00000 0.00000 + C 0.83785 4.51267 4.39682 0.00912 -0.05762 0.05761 364.58527 878.50832 22.68630 -0.00379 0.00000 0.00000 0.00000 + C -0.02351 1.77734 1.79801 -0.00820 0.02234 -0.02794 470.29897 62.78746 76.41126 0.00685 0.00000 0.00000 0.00000 + C 0.84729 2.69480 2.62771 0.02990 -0.01160 0.04254 1309.95053 -284.93985 98.30790 -0.00177 0.00000 0.00000 0.00000 + C 1.71490 0.02477 1.76020 0.03363 -0.00239 -0.02107 248.06967 907.69351 515.51778 -0.00300 0.00000 0.00000 0.00000 + C 2.61227 0.90408 2.67264 -0.00285 -0.00934 0.00864 -178.56326 -635.11807 360.83972 0.00226 0.00000 0.00000 0.00000 + C 1.75970 1.83272 3.56287 0.00745 -0.00936 -0.00195 -645.01705 -426.99736 -995.77943 0.00295 0.00000 0.00000 0.00000 + C 2.70711 2.69015 4.44353 -0.03394 0.00978 0.00450 137.47587 -40.39441 -436.81247 0.00403 0.00000 0.00000 0.00000 + C 1.81213 1.74299 0.04181 -0.02411 0.03564 -0.05538 -532.57140 -72.30858 -730.50858 -0.00172 0.00000 0.00000 0.00000 + C 2.66196 2.66945 0.88455 0.03689 -0.02836 0.02809 -1266.20506 -592.09083 362.61639 0.00179 0.00000 0.00000 0.00000 + C 1.84418 3.53128 1.79724 -0.04880 0.03263 -0.00538 -322.94722 -458.76005 563.38602 -0.00097 0.00000 0.00000 0.00000 + C 2.69328 4.43042 2.70906 0.02839 -0.02424 0.00226 27.80950 379.09680 772.43462 -0.00512 0.00000 0.00000 0.00000 + C 3.55988 1.73785 1.79711 -0.01207 0.01207 -0.01581 -1054.36820 290.93163 -698.38534 0.00151 0.00000 0.00000 0.00000 + C 4.46723 2.61964 2.63104 0.01087 0.01222 0.02752 24.58522 -233.44552 666.21159 0.00363 0.00000 0.00000 0.00000 + C 3.64882 -0.02788 -0.01037 -0.02252 0.00803 0.01590 664.31785 -610.18301 9.72575 -0.00281 0.00000 0.00000 0.00000 + C 4.49425 0.89559 0.92416 0.00792 -0.01306 -0.01996 103.02065 798.51614 -461.16410 -0.00090 0.00000 0.00000 0.00000 +16 +time= 313.000 (fs) Energy= -92.34459 (Hartree) Temperature= 502.982 (Given Temp.= 786.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03117 3.56551 3.56065 -0.01389 0.01730 -0.02883 617.41792 136.38400 -296.03760 -0.00526 0.00000 0.00000 0.00000 + C 0.84197 4.51927 4.39947 0.00612 -0.06095 0.05348 412.30962 660.02962 264.69295 -0.00289 0.00000 0.00000 0.00000 + C -0.01903 1.77892 1.79763 -0.01004 0.02397 -0.02537 448.25285 157.92015 -38.50868 0.00679 0.00000 0.00000 0.00000 + C 0.86199 2.69139 2.63050 0.01468 -0.00944 0.03688 1469.41586 -341.07965 279.17334 0.00073 0.00000 0.00000 0.00000 + C 1.71886 0.03398 1.76461 0.03100 -0.01174 -0.02186 395.41086 921.32135 440.83201 -0.00299 0.00000 0.00000 0.00000 + C 2.61031 0.89717 2.67670 0.00164 -0.00357 0.00125 -195.14745 -690.92992 406.54676 0.00298 0.00000 0.00000 0.00000 + C 1.75340 1.82795 3.55258 0.01833 -0.00686 0.00706 -630.64475 -477.43807 -1029.84779 0.00318 0.00000 0.00000 0.00000 + C 2.70710 2.69014 4.43924 -0.03342 0.00960 0.00652 -1.06518 -0.56235 -429.28139 0.00277 0.00000 0.00000 0.00000 + C 1.80565 1.74374 0.03200 -0.02043 0.03565 -0.04308 -647.44395 74.97454 -981.44761 0.00010 0.00000 0.00000 0.00000 + C 2.65051 2.66219 0.88945 0.04183 -0.01937 0.01826 -1144.74863 -726.44626 489.85366 0.00130 0.00000 0.00000 0.00000 + C 1.83882 3.52794 1.80280 -0.04049 0.03920 -0.00699 -535.79526 -334.14889 555.66282 -0.00102 0.00000 0.00000 0.00000 + C 2.69475 4.43329 2.71708 0.02965 -0.03004 -0.00734 147.46209 287.39636 802.16606 -0.00693 0.00000 0.00000 0.00000 + C 3.54856 1.74134 1.78928 -0.00669 0.00828 -0.00688 -1132.46904 349.01653 -782.76971 0.00111 0.00000 0.00000 0.00000 + C 4.46794 2.61775 2.63903 0.00689 0.01461 0.01196 70.78136 -188.46188 798.98656 0.00325 0.00000 0.00000 0.00000 + C 3.65470 -0.03381 -0.00960 -0.02614 0.01435 0.02008 587.34999 -592.55962 76.69113 -0.00186 0.00000 0.00000 0.00000 + C 4.49564 0.90323 0.91859 0.00108 -0.02049 -0.01573 138.91373 764.58409 -556.71251 -0.00126 0.00000 0.00000 0.00000 +16 +time= 314.000 (fs) Energy= -92.34522 (Hartree) Temperature= 548.903 (Given Temp.= 785.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02540 3.56764 3.55640 -0.01446 0.00957 -0.01539 576.16186 212.53024 -424.88829 -0.00745 0.00000 0.00000 0.00000 + C 0.84647 4.52350 4.40443 0.00313 -0.06094 0.04545 449.26854 422.61491 496.30666 -0.00195 0.00000 0.00000 0.00000 + C -0.01485 1.78154 1.79617 -0.01077 0.02362 -0.02073 418.49179 262.61620 -145.74138 0.00646 0.00000 0.00000 0.00000 + C 0.87770 2.68748 2.63492 -0.00279 -0.00572 0.02879 1571.39599 -390.18571 441.59531 0.00311 0.00000 0.00000 0.00000 + C 1.72422 0.04295 1.76822 0.02687 -0.02174 -0.02126 536.21916 897.33213 361.50828 -0.00309 0.00000 0.00000 0.00000 + C 2.60838 0.88992 2.68093 0.00650 0.00340 -0.00723 -193.69298 -725.04091 423.12906 0.00373 0.00000 0.00000 0.00000 + C 1.74768 1.82275 3.54229 0.02914 -0.00503 0.01682 -571.22391 -519.48165 -1028.44197 0.00322 0.00000 0.00000 0.00000 + C 2.70568 2.69054 4.43511 -0.03148 0.00913 0.00808 -141.20594 39.52485 -413.62916 0.00130 0.00000 0.00000 0.00000 + C 1.79814 1.74600 0.02011 -0.01512 0.03253 -0.02683 -750.92002 226.34446 -1188.90171 0.00198 0.00000 0.00000 0.00000 + C 2.64050 2.65391 0.89525 0.04339 -0.00816 0.00670 -1000.97787 -827.78114 580.02759 0.00081 0.00000 0.00000 0.00000 + C 1.83162 3.52615 1.80822 -0.02905 0.04300 -0.00844 -720.31242 -179.17485 541.80671 -0.00059 0.00000 0.00000 0.00000 + C 2.69751 4.43498 2.72502 0.02852 -0.03299 -0.01762 275.78203 169.27110 793.66370 -0.00871 0.00000 0.00000 0.00000 + C 3.53664 1.74527 1.78095 0.00023 0.00347 0.00289 -1191.70743 393.19948 -833.01600 0.00060 0.00000 0.00000 0.00000 + C 4.46896 2.61643 2.64774 0.00198 0.01754 -0.00480 101.57318 -132.52930 871.28559 0.00309 0.00000 0.00000 0.00000 + C 3.65964 -0.03930 -0.00797 -0.02900 0.02007 0.02351 493.92097 -548.85544 163.09988 -0.00074 0.00000 0.00000 0.00000 + C 4.49712 0.91023 0.91221 -0.00679 -0.02673 -0.01072 147.22704 699.61563 -637.80427 -0.00177 0.00000 0.00000 0.00000 +16 +time= 315.000 (fs) Energy= -92.34388 (Hartree) Temperature= 577.452 (Given Temp.= 784.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02009 3.57022 3.55139 -0.01367 0.00085 -0.00059 531.97459 258.51192 -501.43011 -0.00937 0.00000 0.00000 0.00000 + C 0.85122 4.52529 4.41145 0.00007 -0.05770 0.03411 475.23988 178.90172 701.38852 -0.00106 0.00000 0.00000 0.00000 + C -0.01099 1.78523 1.79380 -0.01053 0.02112 -0.01449 385.27461 368.95590 -236.66604 0.00591 0.00000 0.00000 0.00000 + C 0.89375 2.68323 2.64067 -0.02159 -0.00038 0.01890 1604.77586 -425.63827 575.22324 0.00514 0.00000 0.00000 0.00000 + C 1.73086 0.05127 1.77105 0.02145 -0.03186 -0.01966 664.25713 831.67282 282.93983 -0.00321 0.00000 0.00000 0.00000 + C 2.60666 0.88260 2.68499 0.01148 0.01105 -0.01600 -172.08469 -731.87265 405.16867 0.00451 0.00000 0.00000 0.00000 + C 1.74303 1.81720 3.53242 0.03923 -0.00402 0.02684 -465.49083 -555.77169 -987.24891 0.00313 0.00000 0.00000 0.00000 + C 2.70291 2.69132 4.43119 -0.02803 0.00835 0.00937 -277.36523 78.68058 -391.42222 -0.00041 0.00000 0.00000 0.00000 + C 1.78978 1.74969 0.00675 -0.00799 0.02605 -0.00757 -835.99749 369.02447 -1335.37710 0.00383 0.00000 0.00000 0.00000 + C 2.63202 2.64505 0.90150 0.04149 0.00482 -0.00585 -847.83500 -886.05938 624.97675 0.00049 0.00000 0.00000 0.00000 + C 1.82299 3.52611 1.81344 -0.01525 0.04380 -0.00994 -862.93956 -4.25216 522.19071 0.00032 0.00000 0.00000 0.00000 + C 2.70154 4.43534 2.73245 0.02509 -0.03277 -0.02770 403.22077 35.51758 742.78361 -0.01031 0.00000 0.00000 0.00000 + C 3.52439 1.74946 1.77250 0.00841 -0.00228 0.01283 -1225.05664 418.76670 -844.63307 -0.00008 0.00000 0.00000 0.00000 + C 4.47009 2.61580 2.65650 -0.00387 0.02108 -0.02164 112.70889 -63.05187 876.37777 0.00303 0.00000 0.00000 0.00000 + C 3.66350 -0.04411 -0.00530 -0.03104 0.02472 0.02565 386.39740 -480.73659 266.60377 0.00048 0.00000 0.00000 0.00000 + C 4.49835 0.91630 0.90520 -0.01494 -0.03165 -0.00498 122.92031 607.35093 -700.87541 -0.00240 0.00000 0.00000 0.00000 +16 +time= 316.000 (fs) Energy= -92.34012 (Hartree) Temperature= 578.294 (Given Temp.= 783.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01518 3.57292 3.54620 -0.01186 -0.00831 0.01445 490.38058 269.48743 -518.64994 -0.01102 0.00000 0.00000 0.00000 + C 0.85611 4.52470 4.42010 -0.00301 -0.05154 0.02036 489.60756 -58.17336 865.60700 -0.00027 0.00000 0.00000 0.00000 + C -0.00747 1.78991 1.79076 -0.00943 0.01661 -0.00718 352.48824 468.27233 -304.34462 0.00519 0.00000 0.00000 0.00000 + C 0.90937 2.67883 2.64739 -0.04042 0.00631 0.00796 1561.89466 -440.21253 671.84398 0.00668 0.00000 0.00000 0.00000 + C 1.73860 0.05849 1.77314 0.01493 -0.04155 -0.01740 773.99340 722.46502 209.07195 -0.00328 0.00000 0.00000 0.00000 + C 2.60537 0.87552 2.68849 0.01650 0.01877 -0.02432 -129.13899 -707.63555 350.29772 0.00532 0.00000 0.00000 0.00000 + C 1.73988 1.81130 3.52338 0.04784 -0.00374 0.03648 -314.82260 -589.51343 -903.84898 0.00290 0.00000 0.00000 0.00000 + C 2.69888 2.69248 4.42756 -0.02326 0.00712 0.01055 -403.31277 115.73379 -363.57488 -0.00223 0.00000 0.00000 0.00000 + C 1.78084 1.75458 -0.00731 0.00088 0.01654 0.01317 -894.53011 489.00753 -1406.73228 0.00555 0.00000 0.00000 0.00000 + C 2.62503 2.63613 0.90769 0.03645 0.01894 -0.01864 -699.06334 -892.55623 619.24418 0.00055 0.00000 0.00000 0.00000 + C 1.81346 3.52790 1.81840 -0.00017 0.04175 -0.01158 -952.72576 179.09911 496.23103 0.00150 0.00000 0.00000 0.00000 + C 2.70675 4.43433 2.73894 0.01952 -0.02935 -0.03696 520.42158 -101.25455 648.87060 -0.01160 0.00000 0.00000 0.00000 + C 3.51213 1.75367 1.76435 0.01756 -0.00852 0.02229 -1226.33759 421.38502 -815.76858 -0.00092 0.00000 0.00000 0.00000 + C 4.47108 2.61603 2.66462 -0.01026 0.02507 -0.03743 99.73471 23.20292 811.86725 0.00305 0.00000 0.00000 0.00000 + C 3.66618 -0.04802 -0.00148 -0.03235 0.02826 0.02595 267.57742 -391.65552 382.35961 0.00170 0.00000 0.00000 0.00000 + C 4.49898 0.92123 0.89778 -0.02263 -0.03506 0.00136 63.83301 492.34801 -742.47404 -0.00311 0.00000 0.00000 0.00000 +16 +time= 317.000 (fs) Energy= -92.33413 (Hartree) Temperature= 547.590 (Given Temp.= 782.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01063 3.57534 3.54147 -0.00958 -0.01730 0.02876 455.62788 242.56719 -473.74361 -0.01234 0.00000 0.00000 0.00000 + C 0.86103 4.52194 4.42988 -0.00619 -0.04293 0.00532 491.99044 -276.70023 978.02015 0.00045 0.00000 0.00000 0.00000 + C -0.00423 1.79543 1.78733 -0.00777 0.01041 0.00056 323.68733 552.12962 -343.64508 0.00435 0.00000 0.00000 0.00000 + C 0.92377 2.67455 2.65465 -0.05772 0.01381 -0.00309 1440.30866 -427.64047 726.25380 0.00780 0.00000 0.00000 0.00000 + C 1.74720 0.06419 1.77457 0.00750 -0.05010 -0.01478 860.47703 569.96204 142.72133 -0.00332 0.00000 0.00000 0.00000 + C 2.60473 0.86901 2.69108 0.02157 0.02591 -0.03138 -63.91037 -650.98563 259.26406 0.00615 0.00000 0.00000 0.00000 + C 1.73864 1.80506 3.51560 0.05410 -0.00383 0.04495 -123.75004 -623.73611 -778.35181 0.00256 0.00000 0.00000 0.00000 + C 2.69374 2.69397 4.42425 -0.01731 0.00527 0.01186 -513.49779 148.85908 -330.23101 -0.00407 0.00000 0.00000 0.00000 + C 1.77165 1.76031 -0.02126 0.01114 0.00469 0.03384 -918.52500 573.18535 -1394.60228 0.00698 0.00000 0.00000 0.00000 + C 2.61935 2.62772 0.91329 0.02897 0.03338 -0.03086 -567.66872 -840.91889 560.32955 0.00100 0.00000 0.00000 0.00000 + C 1.80363 3.53149 1.82303 0.01507 0.03712 -0.01330 -982.89279 359.56995 463.16809 0.00267 0.00000 0.00000 0.00000 + C 2.71293 4.43205 2.74407 0.01220 -0.02307 -0.04471 618.34108 -227.94835 513.96305 -0.01246 0.00000 0.00000 0.00000 + C 3.50022 1.75765 1.75688 0.02710 -0.01475 0.03073 -1190.51626 398.27091 -747.09707 -0.00194 0.00000 0.00000 0.00000 + C 4.47168 2.61732 2.67142 -0.01687 0.02914 -0.05108 59.67525 128.82940 680.00779 0.00322 0.00000 0.00000 0.00000 + C 3.66757 -0.05088 0.00355 -0.03294 0.03041 0.02404 139.92735 -285.43064 503.36842 0.00279 0.00000 0.00000 0.00000 + C 4.49869 0.92483 0.89018 -0.02918 -0.03691 0.00824 -29.27405 359.98677 -759.42539 -0.00382 0.00000 0.00000 0.00000 +16 +time= 318.000 (fs) Energy= -92.32684 (Hartree) Temperature= 490.991 (Given Temp.= 781.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00633 3.57712 3.53779 -0.00746 -0.02555 0.04131 429.97201 177.33410 -367.88482 -0.01317 0.00000 0.00000 0.00000 + C 0.86585 4.51728 4.44020 -0.00939 -0.03264 -0.00984 481.71876 -466.24396 1031.96777 0.00114 0.00000 0.00000 0.00000 + C -0.00122 1.80157 1.78380 -0.00581 0.00302 0.00812 301.41223 613.22053 -352.07683 0.00352 0.00000 0.00000 0.00000 + C 0.93621 2.67071 2.66202 -0.07199 0.02121 -0.01325 1243.96988 -383.66455 736.76589 0.00845 0.00000 0.00000 0.00000 + C 1.75640 0.06797 1.77542 -0.00062 -0.05686 -0.01208 919.53380 377.43823 85.44634 -0.00327 0.00000 0.00000 0.00000 + C 2.60497 0.86338 2.69244 0.02674 0.03170 -0.03648 24.63127 -563.34152 135.98857 0.00693 0.00000 0.00000 0.00000 + C 1.73964 1.79846 3.50946 0.05715 -0.00372 0.05140 99.53602 -660.15405 -614.25475 0.00212 0.00000 0.00000 0.00000 + C 2.68772 2.69572 4.42135 -0.01038 0.00269 0.01347 -602.68576 175.43301 -290.75140 -0.00586 0.00000 0.00000 0.00000 + C 1.76264 1.76642 -0.03423 0.02204 -0.00831 0.05254 -901.21307 610.91838 -1296.90843 0.00799 0.00000 0.00000 0.00000 + C 2.61471 2.62044 0.91778 0.02024 0.04695 -0.04162 -464.18012 -727.98469 448.90810 0.00175 0.00000 0.00000 0.00000 + C 1.79412 3.53676 1.82725 0.02905 0.03046 -0.01516 -951.13793 526.71461 422.35808 0.00366 0.00000 0.00000 0.00000 + C 2.71982 4.42872 2.74750 0.00371 -0.01440 -0.05041 689.38778 -332.49719 342.85101 -0.01288 0.00000 0.00000 0.00000 + C 3.48907 1.76114 1.75046 0.03632 -0.02017 0.03746 -1114.86241 348.75765 -641.70007 -0.00310 0.00000 0.00000 0.00000 + C 4.47159 2.61987 2.67630 -0.02296 0.03259 -0.06146 -9.29679 255.04981 487.47815 0.00347 0.00000 0.00000 0.00000 + C 3.66763 -0.05255 0.00976 -0.03294 0.03122 0.01964 6.02155 -167.14586 620.71043 0.00370 0.00000 0.00000 0.00000 + C 4.49716 0.92699 0.88270 -0.03389 -0.03710 0.01552 -152.80722 216.16551 -748.89805 -0.00445 0.00000 0.00000 0.00000 +16 +time= 319.000 (fs) Energy= -92.31981 (Hartree) Temperature= 424.109 (Given Temp.= 780.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00219 3.57787 3.53572 -0.00611 -0.03229 0.05116 413.05572 75.58041 -206.34397 -0.01338 0.00000 0.00000 0.00000 + C 0.87044 4.51108 4.45046 -0.01229 -0.02155 -0.02387 458.43351 -619.36379 1025.39954 0.00184 0.00000 0.00000 0.00000 + C 0.00165 1.80803 1.78051 -0.00385 -0.00501 0.01489 287.15982 646.19467 -329.52224 0.00278 0.00000 0.00000 0.00000 + C 0.94604 2.66764 2.66908 -0.08185 0.02757 -0.02159 983.08333 -307.65854 705.96632 0.00870 0.00000 0.00000 0.00000 + C 1.76588 0.06948 1.77580 -0.00920 -0.06128 -0.00954 947.78955 150.76825 37.76609 -0.00315 0.00000 0.00000 0.00000 + C 2.60635 0.85889 2.69232 0.03196 0.03549 -0.03905 137.90497 -449.23258 -12.60071 0.00765 0.00000 0.00000 0.00000 + C 1.74307 1.79148 3.50527 0.05629 -0.00280 0.05509 343.16424 -698.19821 -418.55159 0.00153 0.00000 0.00000 0.00000 + C 2.68105 2.69765 4.41891 -0.00274 -0.00070 0.01547 -666.47237 192.33712 -243.65979 -0.00747 0.00000 0.00000 0.00000 + C 1.75426 1.77238 -0.04542 0.03240 -0.02105 0.06748 -838.71896 596.16550 -1119.25829 0.00859 0.00000 0.00000 0.00000 + C 2.61077 2.61488 0.92067 0.01154 0.05850 -0.04993 -394.60887 -555.30670 289.23131 0.00266 0.00000 0.00000 0.00000 + C 1.78551 3.54348 1.83098 0.04071 0.02239 -0.01710 -860.82260 672.13359 372.99580 0.00429 0.00000 0.00000 0.00000 + C 2.72710 4.42468 2.74893 -0.00528 -0.00415 -0.05373 728.13109 -404.47810 142.63777 -0.01282 0.00000 0.00000 0.00000 + C 3.47908 1.76389 1.74540 0.04443 -0.02384 0.04170 -999.50728 275.34829 -505.52231 -0.00428 0.00000 0.00000 0.00000 + C 4.47053 2.62387 2.67875 -0.02767 0.03447 -0.06754 -106.06015 400.33027 245.68252 0.00356 0.00000 0.00000 0.00000 + C 3.66631 -0.05297 0.01700 -0.03254 0.03074 0.01272 -132.19112 -41.79448 724.29775 0.00440 0.00000 0.00000 0.00000 + C 4.49416 0.92766 0.87561 -0.03621 -0.03569 0.02301 -300.34088 67.17431 -708.51819 -0.00490 0.00000 0.00000 0.00000 +16 +time= 320.000 (fs) Energy= -92.31474 (Hartree) Temperature= 369.216 (Given Temp.= 779.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00183 3.57729 3.53574 -0.00587 -0.03699 0.05760 402.02196 -57.82601 1.85130 -0.01301 0.00000 0.00000 0.00000 + C 0.87467 4.50376 4.46007 -0.01447 -0.01053 -0.03573 422.99037 -732.09868 961.34307 0.00251 0.00000 0.00000 0.00000 + C 0.00447 1.81451 1.77773 -0.00223 -0.01292 0.02039 281.18712 647.70782 -278.28446 0.00213 0.00000 0.00000 0.00000 + C 0.95277 2.66561 2.67548 -0.08637 0.03190 -0.02726 673.51010 -202.71944 640.25549 0.00863 0.00000 0.00000 0.00000 + C 1.77530 0.06846 1.77579 -0.01801 -0.06269 -0.00730 942.61743 -101.93614 -0.80630 -0.00298 0.00000 0.00000 0.00000 + C 2.60913 0.85573 2.69054 0.03713 0.03674 -0.03881 277.35671 -315.97941 -177.14659 0.00831 0.00000 0.00000 0.00000 + C 1.74899 1.78413 3.50326 0.05107 -0.00052 0.05543 592.20894 -734.81483 -201.30732 0.00073 0.00000 0.00000 0.00000 + C 2.67404 2.69961 4.41704 0.00536 -0.00496 0.01788 -701.38804 195.96709 -186.94633 -0.00872 0.00000 0.00000 0.00000 + C 1.74694 1.77767 -0.05417 0.04091 -0.03192 0.07707 -731.86246 528.41632 -874.61453 0.00892 0.00000 0.00000 0.00000 + C 2.60717 2.61160 0.92157 0.00423 0.06685 -0.05491 -359.86775 -328.97264 89.55766 0.00354 0.00000 0.00000 0.00000 + C 1.77831 3.55138 1.83413 0.04904 0.01360 -0.01912 -719.81417 789.83721 314.43803 0.00455 0.00000 0.00000 0.00000 + C 2.73442 4.42031 2.74815 -0.01406 0.00682 -0.05437 731.71239 -436.42943 -78.18228 -0.01229 0.00000 0.00000 0.00000 + C 3.47060 1.76574 1.74193 0.05062 -0.02506 0.04293 -847.73646 184.54146 -347.67572 -0.00533 0.00000 0.00000 0.00000 + C 4.46826 2.62947 2.67846 -0.03014 0.03379 -0.06861 -226.11663 559.28284 -29.60185 0.00323 0.00000 0.00000 0.00000 + C 3.66358 -0.05211 0.02504 -0.03197 0.02906 0.00347 -273.66108 85.84692 803.60301 0.00491 0.00000 0.00000 0.00000 + C 4.48953 0.92685 0.86925 -0.03572 -0.03273 0.03053 -463.15843 -80.82310 -636.48317 -0.00513 0.00000 0.00000 0.00000 +16 +time= 321.000 (fs) Energy= -92.31298 (Hartree) Temperature= 348.834 (Given Temp.= 778.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00575 3.57514 3.53819 -0.00710 -0.03919 0.06001 392.42993 -215.89303 244.71882 -0.01212 0.00000 0.00000 0.00000 + C 0.87844 4.49572 4.46854 -0.01548 -0.00049 -0.04455 377.94128 -803.87682 846.93045 0.00300 0.00000 0.00000 0.00000 + C 0.00729 1.82068 1.77570 -0.00112 -0.02019 0.02418 282.39279 617.34482 -202.57980 0.00159 0.00000 0.00000 0.00000 + C 0.95612 2.66485 2.68097 -0.08501 0.03357 -0.02979 335.01067 -76.03825 549.52889 0.00826 0.00000 0.00000 0.00000 + C 1.78432 0.06476 1.77548 -0.02670 -0.06067 -0.00547 902.06726 -369.86943 -31.38192 -0.00268 0.00000 0.00000 0.00000 + C 2.61357 0.85400 2.68707 0.04179 0.03515 -0.03564 444.20556 -173.14451 -346.99035 0.00889 0.00000 0.00000 0.00000 + C 1.75729 1.77649 3.50351 0.04154 0.00324 0.05232 829.52966 -764.53171 24.87515 -0.00034 0.00000 0.00000 0.00000 + C 2.66699 2.70143 4.41586 0.01362 -0.00997 0.02055 -704.84536 182.26933 -118.41006 -0.00952 0.00000 0.00000 0.00000 + C 1.74107 1.78180 -0.05999 0.04633 -0.03961 0.08031 -586.75466 413.56683 -582.44446 0.00904 0.00000 0.00000 0.00000 + C 2.60361 2.61100 0.92019 -0.00062 0.07103 -0.05578 -355.32859 -59.83071 -138.16224 0.00426 0.00000 0.00000 0.00000 + C 1.77291 3.56014 1.83659 0.05335 0.00471 -0.02138 -540.00342 876.48020 245.87492 0.00442 0.00000 0.00000 0.00000 + C 2.74142 4.41607 2.74505 -0.02207 0.01780 -0.05209 699.89711 -424.11501 -309.85029 -0.01135 0.00000 0.00000 0.00000 + C 3.46394 1.76660 1.74013 0.05428 -0.02319 0.04064 -666.05495 85.74707 -179.63367 -0.00616 0.00000 0.00000 0.00000 + C 4.46465 2.63669 2.67526 -0.02975 0.02981 -0.06424 -361.34221 722.34455 -319.44762 0.00238 0.00000 0.00000 0.00000 + C 3.65939 -0.04999 0.03352 -0.03141 0.02637 -0.00780 -418.39748 211.33931 848.40759 0.00535 0.00000 0.00000 0.00000 + C 4.48322 0.92463 0.86393 -0.03220 -0.02821 0.03785 -630.74758 -221.79264 -531.43541 -0.00503 0.00000 0.00000 0.00000 +16 +time= 322.000 (fs) Energy= -92.31492 (Hartree) Temperature= 378.129 (Given Temp.= 777.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00953 3.57124 3.54327 -0.00954 -0.03851 0.05808 378.09393 -389.65487 507.59347 -0.01092 0.00000 0.00000 0.00000 + C 0.88172 4.48735 4.47547 -0.01493 0.00799 -0.04980 327.71897 -837.64301 692.69464 0.00326 0.00000 0.00000 0.00000 + C 0.01018 1.82624 1.77462 -0.00065 -0.02636 0.02602 288.95281 556.51743 -108.40247 0.00110 0.00000 0.00000 0.00000 + C 0.95602 2.66547 2.68543 -0.07790 0.03224 -0.02911 -10.04827 62.44848 445.82204 0.00769 0.00000 0.00000 0.00000 + C 1.79258 0.05836 1.77492 -0.03487 -0.05497 -0.00411 825.19418 -640.26337 -55.43640 -0.00218 0.00000 0.00000 0.00000 + C 2.61995 0.85368 2.68197 0.04524 0.03066 -0.02947 638.03051 -31.80963 -510.68833 0.00938 0.00000 0.00000 0.00000 + C 1.76766 1.76868 3.50597 0.02828 0.00829 0.04593 1037.49560 -781.03119 246.68279 -0.00164 0.00000 0.00000 0.00000 + C 2.66024 2.70290 4.41549 0.02169 -0.01553 0.02324 -675.03104 147.36325 -36.19516 -0.00980 0.00000 0.00000 0.00000 + C 1.73692 1.78443 -0.06266 0.04806 -0.04337 0.07688 -414.41255 262.82183 -266.57925 0.00902 0.00000 0.00000 0.00000 + C 2.59990 2.61337 0.91640 -0.00248 0.07048 -0.05214 -371.80748 237.22684 -378.52556 0.00469 0.00000 0.00000 0.00000 + C 1.76955 3.56945 1.83824 0.05333 -0.00376 -0.02381 -336.21909 930.80734 165.65136 0.00395 0.00000 0.00000 0.00000 + C 2.74777 4.41241 2.73964 -0.02886 0.02808 -0.04682 634.58004 -365.81706 -541.44551 -0.01011 0.00000 0.00000 0.00000 + C 3.45931 1.76651 1.73998 0.05513 -0.01803 0.03479 -463.32015 -8.67606 -15.14780 -0.00673 0.00000 0.00000 0.00000 + C 4.45964 2.64545 2.66924 -0.02637 0.02217 -0.05463 -500.87729 876.43009 -602.62454 0.00099 0.00000 0.00000 0.00000 + C 3.65372 -0.04669 0.04202 -0.03091 0.02287 -0.02049 -567.15027 330.79197 849.17745 0.00585 0.00000 0.00000 0.00000 + C 4.47531 0.92114 0.86001 -0.02564 -0.02232 0.04459 -791.19993 -349.51203 -392.57675 -0.00455 0.00000 0.00000 0.00000 +16 +time= 323.000 (fs) Energy= -92.31986 (Hartree) Temperature= 459.221 (Given Temp.= 776.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01307 3.56556 3.55100 -0.01293 -0.03477 0.05169 353.60267 -568.26043 773.92200 -0.00970 0.00000 0.00000 0.00000 + C 0.88451 4.47896 4.48058 -0.01276 0.01456 -0.05129 278.36543 -838.55426 511.42115 0.00324 0.00000 0.00000 0.00000 + C 0.01316 1.83093 1.77459 -0.00095 -0.03105 0.02578 298.27479 468.31016 -2.85366 0.00058 0.00000 0.00000 0.00000 + C 0.95263 2.66748 2.68885 -0.06569 0.02818 -0.02558 -339.10699 201.10490 341.62070 0.00708 0.00000 0.00000 0.00000 + C 1.79970 0.04937 1.77418 -0.04187 -0.04554 -0.00319 712.26405 -898.69095 -74.84118 -0.00148 0.00000 0.00000 0.00000 + C 2.62850 0.85464 2.67541 0.04655 0.02346 -0.02053 855.45591 96.29860 -655.95500 0.00974 0.00000 0.00000 0.00000 + C 1.77966 1.76089 3.51048 0.01244 0.01394 0.03696 1199.86420 -778.34962 450.92112 -0.00307 0.00000 0.00000 0.00000 + C 2.65413 2.70378 4.41610 0.02922 -0.02134 0.02562 -611.29249 87.92508 60.61393 -0.00954 0.00000 0.00000 0.00000 + C 1.73464 1.78534 -0.06219 0.04602 -0.04305 0.06726 -228.61618 90.67063 47.05715 0.00883 0.00000 0.00000 0.00000 + C 2.59592 2.61881 0.91026 -0.00141 0.06513 -0.04411 -397.55785 544.48375 -614.00776 0.00480 0.00000 0.00000 0.00000 + C 1.76830 3.57899 1.83897 0.04892 -0.01144 -0.02637 -124.94765 953.47330 72.23327 0.00321 0.00000 0.00000 0.00000 + C 2.75316 4.40979 2.73202 -0.03419 0.03710 -0.03869 539.15874 -262.41574 -761.21511 -0.00863 0.00000 0.00000 0.00000 + C 3.45681 1.76566 1.74129 0.05333 -0.00997 0.02565 -249.73521 -85.11126 131.26910 -0.00701 0.00000 0.00000 0.00000 + C 4.45331 2.65552 2.66066 -0.02039 0.01121 -0.04043 -632.77492 1006.27058 -857.84612 -0.00081 0.00000 0.00000 0.00000 + C 3.64651 -0.04228 0.05000 -0.03032 0.01870 -0.03380 -720.92535 440.99734 798.07083 0.00645 0.00000 0.00000 0.00000 + C 4.46599 0.91656 0.85780 -0.01638 -0.01517 0.05034 -932.02917 -458.15208 -220.41043 -0.00369 0.00000 0.00000 0.00000 +16 +time= 324.000 (fs) Energy= -92.32614 (Hartree) Temperature= 579.789 (Given Temp.= 775.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01621 3.55816 3.56126 -0.01662 -0.02791 0.04101 314.27604 -739.48032 1025.62169 -0.00870 0.00000 0.00000 0.00000 + C 0.88687 4.47083 4.48375 -0.00908 0.01900 -0.04909 236.53067 -813.06133 316.94666 0.00292 0.00000 0.00000 0.00000 + C 0.01623 1.83450 1.77565 -0.00185 -0.03404 0.02348 307.16053 357.28605 106.06750 -0.00009 0.00000 0.00000 0.00000 + C 0.94632 2.67077 2.69133 -0.04930 0.02178 -0.01989 -630.97116 328.75491 248.42143 0.00663 0.00000 0.00000 0.00000 + C 1.80536 0.03807 1.77326 -0.04695 -0.03271 -0.00271 566.13008 -1129.58895 -91.35534 -0.00057 0.00000 0.00000 0.00000 + C 2.63939 0.85664 2.66770 0.04476 0.01400 -0.00919 1088.87975 199.51823 -770.62158 0.00985 0.00000 0.00000 0.00000 + C 1.79270 1.75337 3.51675 -0.00454 0.01946 0.02611 1304.03406 -752.85566 626.54035 -0.00446 0.00000 0.00000 0.00000 + C 2.64899 2.70380 4.41782 0.03575 -0.02703 0.02724 -514.03295 1.59206 171.58674 -0.00871 0.00000 0.00000 0.00000 + C 1.73420 1.78446 -0.05885 0.04080 -0.03912 0.05257 -43.95706 -87.24753 333.33287 0.00850 0.00000 0.00000 0.00000 + C 2.59172 2.62724 0.90200 0.00203 0.05535 -0.03218 -420.47654 842.92817 -826.46539 0.00467 0.00000 0.00000 0.00000 + C 1.76906 3.58845 1.83861 0.04046 -0.01817 -0.02890 76.37655 946.09232 -35.82932 0.00229 0.00000 0.00000 0.00000 + C 2.75734 4.40862 2.72245 -0.03800 0.04438 -0.02793 418.01522 -116.97503 -957.08854 -0.00693 0.00000 0.00000 0.00000 + C 3.45646 1.76435 1.74375 0.04945 0.00022 0.01404 -35.10710 -130.84303 245.41618 -0.00699 0.00000 0.00000 0.00000 + C 4.44586 2.66648 2.65001 -0.01278 -0.00229 -0.02287 -745.93576 1096.83906 -1065.23159 -0.00294 0.00000 0.00000 0.00000 + C 3.63771 -0.03689 0.05689 -0.02946 0.01411 -0.04687 -879.81643 538.93144 689.74813 0.00703 0.00000 0.00000 0.00000 + C 4.45558 0.91114 0.85763 -0.00496 -0.00717 0.05451 -1041.10593 -541.89038 -17.08978 -0.00250 0.00000 0.00000 0.00000 +16 +time= 325.000 (fs) Energy= -92.33168 (Hartree) Temperature= 716.635 (Given Temp.= 774.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01879 3.54926 3.57370 -0.01989 -0.01818 0.02649 257.91018 -889.85891 1244.11223 -0.00794 0.00000 0.00000 0.00000 + C 0.88896 4.46315 4.48499 -0.00426 0.02134 -0.04352 208.64362 -768.45275 123.63160 0.00240 0.00000 0.00000 0.00000 + C 0.01936 1.83679 1.77775 -0.00320 -0.03526 0.01930 312.89047 229.20287 210.10644 -0.00091 0.00000 0.00000 0.00000 + C 0.93765 2.67512 2.69309 -0.03010 0.01370 -0.01280 -866.89476 435.25957 175.48244 0.00639 0.00000 0.00000 0.00000 + C 1.80929 0.02490 1.77220 -0.04941 -0.01711 -0.00261 392.70794 -1317.37542 -106.66281 0.00053 0.00000 0.00000 0.00000 + C 2.65265 0.85931 2.65927 0.03919 0.00308 0.00400 1325.91382 267.49077 -843.10691 0.00949 0.00000 0.00000 0.00000 + C 1.80612 1.74633 3.52439 -0.02116 0.02401 0.01443 1342.17824 -703.66283 764.57399 -0.00557 0.00000 0.00000 0.00000 + C 2.64513 2.70267 4.42076 0.04095 -0.03219 0.02763 -385.45660 -112.53031 294.38407 -0.00734 0.00000 0.00000 0.00000 + C 1.73546 1.78190 -0.05315 0.03326 -0.03231 0.03437 126.58513 -256.32924 570.28102 0.00806 0.00000 0.00000 0.00000 + C 2.58741 2.63838 0.89201 0.00678 0.04183 -0.01728 -430.29444 1113.87183 -998.54468 0.00435 0.00000 0.00000 0.00000 + C 1.77157 3.59756 1.83701 0.02861 -0.02376 -0.03100 250.74648 910.89514 -159.34081 0.00131 0.00000 0.00000 0.00000 + C 2.76010 4.40928 2.71128 -0.04031 0.04956 -0.01509 275.87048 65.44836 -1116.97674 -0.00511 0.00000 0.00000 0.00000 + C 3.45818 1.76299 1.74690 0.04418 0.01153 0.00104 172.36972 -135.60970 315.70969 -0.00658 0.00000 0.00000 0.00000 + C 4.43753 2.67784 2.63792 -0.00460 -0.01710 -0.00335 -832.60019 1135.36942 -1208.45117 -0.00535 0.00000 0.00000 0.00000 + C 3.62728 -0.03067 0.06212 -0.02802 0.00932 -0.05852 -1042.86187 622.23670 522.16395 0.00739 0.00000 0.00000 0.00000 + C 4.44450 0.90518 0.85976 0.00776 0.00125 0.05644 -1107.70821 -595.95551 212.63771 -0.00112 0.00000 0.00000 0.00000 +16 +time= 326.000 (fs) Energy= -92.33467 (Hartree) Temperature= 842.875 (Given Temp.= 773.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02064 3.53920 3.58781 -0.02193 -0.00583 0.00883 185.30070 -1005.97405 1411.23309 -0.00728 0.00000 0.00000 0.00000 + C 0.89096 4.45602 4.48444 0.00110 0.02163 -0.03513 199.93734 -712.19429 -54.67880 0.00194 0.00000 0.00000 0.00000 + C 0.02250 1.83770 1.78076 -0.00464 -0.03469 0.01360 313.28260 90.38890 301.10671 -0.00186 0.00000 0.00000 0.00000 + C 0.92733 2.68025 2.69438 -0.00948 0.00458 -0.00509 -1032.39679 512.50610 129.27682 0.00620 0.00000 0.00000 0.00000 + C 1.81130 0.01042 1.77097 -0.04877 0.00013 -0.00275 201.33213 -1447.88793 -122.29713 0.00171 0.00000 0.00000 0.00000 + C 2.66815 0.86224 2.65064 0.02972 -0.00836 0.01827 1550.25517 292.41989 -863.39082 0.00828 0.00000 0.00000 0.00000 + C 1.81925 1.74000 3.53299 -0.03615 0.02709 0.00281 1312.21003 -633.25847 859.51214 -0.00617 0.00000 0.00000 0.00000 + C 2.64284 2.70014 4.42500 0.04432 -0.03638 0.02648 -229.38749 -253.45835 424.30876 -0.00555 0.00000 0.00000 0.00000 + C 1.73819 1.77786 -0.04574 0.02437 -0.02333 0.01442 272.81786 -404.14744 740.87476 0.00747 0.00000 0.00000 0.00000 + C 2.58321 2.65178 0.88086 0.01177 0.02547 -0.00063 -420.61290 1340.00836 -1115.63155 0.00371 0.00000 0.00000 0.00000 + C 1.77540 3.60607 1.83404 0.01442 -0.02807 -0.03217 382.78213 850.88040 -297.26559 0.00046 0.00000 0.00000 0.00000 + C 2.76127 4.41205 2.69898 -0.04143 0.05230 -0.00092 117.78085 277.84070 -1230.06289 -0.00329 0.00000 0.00000 0.00000 + C 3.46185 1.76207 1.75025 0.03825 0.02270 -0.01203 366.73607 -92.82073 334.21104 -0.00541 0.00000 0.00000 0.00000 + C 4.42864 2.68897 2.62516 0.00304 -0.03174 0.01639 -888.81361 1113.43738 -1275.96165 -0.00786 0.00000 0.00000 0.00000 + C 3.61521 -0.02377 0.06510 -0.02557 0.00469 -0.06761 -1207.36584 689.21994 298.08381 0.00737 0.00000 0.00000 0.00000 + C 4.43326 0.89901 0.86436 0.02072 0.00950 0.05535 -1123.85824 -616.96040 460.68131 0.00027 0.00000 0.00000 0.00000 +16 +time= 327.000 (fs) Energy= -92.33406 (Hartree) Temperature= 936.089 (Given Temp.= 772.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02165 3.52846 3.60292 -0.02198 0.00847 -0.01087 100.86951 -1074.76400 1510.66475 -0.00641 0.00000 0.00000 0.00000 + C 0.89309 4.44950 4.48238 0.00637 0.02008 -0.02464 213.44954 -652.02560 -205.45943 0.00162 0.00000 0.00000 0.00000 + C 0.02557 1.83718 1.78448 -0.00574 -0.03246 0.00687 307.53336 -52.14211 371.85133 -0.00281 0.00000 0.00000 0.00000 + C 0.91615 2.68579 2.69552 0.01103 -0.00492 0.00253 -1117.77023 554.49018 113.50943 0.00596 0.00000 0.00000 0.00000 + C 1.81134 -0.00469 1.76958 -0.04482 0.01764 -0.00305 4.17869 -1510.93562 -139.24411 0.00275 0.00000 0.00000 0.00000 + C 2.68559 0.86494 2.64240 0.01695 -0.01913 0.03259 1744.07033 270.03552 -824.11645 0.00618 0.00000 0.00000 0.00000 + C 1.83142 1.73453 3.54208 -0.04837 0.02836 -0.00784 1217.22580 -546.57000 909.22744 -0.00644 0.00000 0.00000 0.00000 + C 2.64232 2.69596 4.43055 0.04554 -0.03914 0.02342 -52.13505 -418.25815 554.90402 -0.00352 0.00000 0.00000 0.00000 + C 1.74207 1.77266 -0.03740 0.01490 -0.01292 -0.00565 387.85401 -520.41817 834.44238 0.00674 0.00000 0.00000 0.00000 + C 2.57931 2.66685 0.86918 0.01586 0.00727 0.01644 -389.30220 1506.63869 -1167.30517 0.00259 0.00000 0.00000 0.00000 + C 1.78001 3.61376 1.82958 -0.00092 -0.03108 -0.03184 460.61675 769.77449 -446.24414 -0.00023 0.00000 0.00000 0.00000 + C 2.76075 4.41717 2.68610 -0.04161 0.05242 0.01359 -52.04827 511.14100 -1288.00237 -0.00163 0.00000 0.00000 0.00000 + C 3.46730 1.76206 1.75323 0.03208 0.03261 -0.02379 544.54873 -0.91165 298.14068 -0.00328 0.00000 0.00000 0.00000 + C 4.41949 2.69926 2.61253 0.00920 -0.04493 0.03480 -915.00203 1028.36440 -1262.77515 -0.01005 0.00000 0.00000 0.00000 + C 3.60153 -0.01638 0.06535 -0.02174 0.00053 -0.07294 -1368.44460 739.42226 25.55734 0.00688 0.00000 0.00000 0.00000 + C 4.42241 0.89297 0.87151 0.03286 0.01696 0.05045 -1085.64433 -603.84125 714.84946 0.00163 0.00000 0.00000 0.00000 +16 +time= 328.000 (fs) Energy= -92.32979 (Hartree) Temperature= 984.660 (Given Temp.= 771.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02178 3.51760 3.61822 -0.01965 0.02401 -0.03149 12.50002 -1085.38522 1530.06596 -0.00517 0.00000 0.00000 0.00000 + C 0.89559 4.44355 4.47920 0.01083 0.01698 -0.01294 249.67364 -595.33722 -318.44257 0.00140 0.00000 0.00000 0.00000 + C 0.02854 1.83526 1.78865 -0.00608 -0.02865 -0.00026 296.70923 -191.43105 416.92124 -0.00357 0.00000 0.00000 0.00000 + C 0.90496 2.69137 2.69681 0.03013 -0.01440 0.00945 -1119.40841 557.74956 129.08737 0.00563 0.00000 0.00000 0.00000 + C 1.80949 -0.01971 1.76800 -0.03783 0.03385 -0.00319 -184.86704 -1501.71860 -158.15100 0.00360 0.00000 0.00000 0.00000 + C 2.70450 0.86695 2.63517 0.00174 -0.02812 0.04572 1891.18306 200.98636 -722.11005 0.00327 0.00000 0.00000 0.00000 + C 1.84207 1.73003 3.55123 -0.05722 0.02775 -0.01682 1065.66639 -450.34239 915.43010 -0.00660 0.00000 0.00000 0.00000 + C 2.64370 2.68994 4.43733 0.04428 -0.03992 0.01840 138.08333 -601.61721 677.79553 -0.00145 0.00000 0.00000 0.00000 + C 1.74675 1.76668 -0.02893 0.00555 -0.00167 -0.02428 467.65919 -597.42310 846.62869 0.00584 0.00000 0.00000 0.00000 + C 2.57592 2.68287 0.85770 0.01836 -0.01178 0.03255 -339.05871 1602.54089 -1148.37157 0.00111 0.00000 0.00000 0.00000 + C 1.78477 3.62048 1.82358 -0.01612 -0.03270 -0.02945 476.74354 671.84701 -600.02683 -0.00076 0.00000 0.00000 0.00000 + C 2.75845 4.42471 2.67324 -0.04128 0.04975 0.02723 -229.96819 754.71512 -1286.32864 -0.00029 0.00000 0.00000 0.00000 + C 3.47433 1.76342 1.75533 0.02580 0.04023 -0.03292 703.68607 136.84675 210.52895 -0.00027 0.00000 0.00000 0.00000 + C 4.41034 2.70809 2.60083 0.01371 -0.05541 0.05070 -915.59263 883.12847 -1170.41595 -0.01160 0.00000 0.00000 0.00000 + C 3.58633 -0.00864 0.06254 -0.01607 -0.00308 -0.07376 -1519.32594 773.68430 -281.43342 0.00596 0.00000 0.00000 0.00000 + C 4.41247 0.88739 0.88110 0.04321 0.02315 0.04120 -993.68353 -558.24367 958.82221 0.00289 0.00000 0.00000 0.00000 +16 +time= 329.000 (fs) Energy= -92.32267 (Hartree) Temperature= 989.600 (Given Temp.= 770.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02108 3.50730 3.63284 -0.01489 0.03981 -0.05177 -69.76688 -1029.87616 1461.73188 -0.00374 0.00000 0.00000 0.00000 + C 0.89865 4.43806 4.47533 0.01395 0.01267 -0.00101 306.13123 -548.82296 -386.58224 0.00124 0.00000 0.00000 0.00000 + C 0.03138 1.83206 1.79298 -0.00532 -0.02362 -0.00711 283.75624 -320.48838 433.42528 -0.00390 0.00000 0.00000 0.00000 + C 0.89457 2.69658 2.69855 0.04667 -0.02336 0.01518 -1039.35145 520.54953 174.39795 0.00512 0.00000 0.00000 0.00000 + C 1.80597 -0.03393 1.76622 -0.02822 0.04727 -0.00287 -352.21064 -1422.25891 -178.32946 0.00431 0.00000 0.00000 0.00000 + C 2.72429 0.86785 2.62958 -0.01456 -0.03428 0.05641 1978.61255 90.74725 -559.62297 -0.00009 0.00000 0.00000 0.00000 + C 1.85077 1.72650 3.56006 -0.06245 0.02548 -0.02356 869.27823 -352.20291 883.06061 -0.00686 0.00000 0.00000 0.00000 + C 2.64701 2.68198 4.44517 0.04035 -0.03838 0.01135 331.05320 -795.56254 784.07358 0.00054 0.00000 0.00000 0.00000 + C 1.75186 1.76038 -0.02113 -0.00325 0.00986 -0.04017 511.02658 -629.74087 779.87218 0.00458 0.00000 0.00000 0.00000 + C 2.57317 2.69908 0.84710 0.01920 -0.03059 0.04648 -275.69826 1620.55690 -1059.52684 -0.00030 0.00000 0.00000 0.00000 + C 1.78906 3.62610 1.81608 -0.02984 -0.03296 -0.02454 428.99523 562.17207 -749.76632 -0.00125 0.00000 0.00000 0.00000 + C 2.75432 4.43468 2.66098 -0.04070 0.04438 0.03880 -413.80697 996.67180 -1225.74666 0.00078 0.00000 0.00000 0.00000 + C 3.48276 1.76655 1.75614 0.01928 0.04482 -0.03841 842.52823 312.50080 80.41423 0.00321 0.00000 0.00000 0.00000 + C 4.40137 2.71495 2.59077 0.01659 -0.06239 0.06329 -896.24521 686.50661 -1005.88020 -0.01222 0.00000 0.00000 0.00000 + C 3.56982 -0.00071 0.05649 -0.00852 -0.00630 -0.06954 -1651.22331 793.36388 -604.75858 0.00446 0.00000 0.00000 0.00000 + C 4.40394 0.88255 0.89283 0.05092 0.02780 0.02735 -853.07877 -484.11610 1173.23757 0.00412 0.00000 0.00000 0.00000 +16 +time= 330.000 (fs) Energy= -92.31407 (Hartree) Temperature= 962.779 (Given Temp.= 769.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01972 3.49826 3.64587 -0.00817 0.05481 -0.07018 -135.28234 -904.41001 1303.62047 -0.00195 0.00000 0.00000 0.00000 + C 0.90243 4.43288 4.47127 0.01541 0.00777 0.01019 377.85075 -518.04230 -406.75717 0.00101 0.00000 0.00000 0.00000 + C 0.03411 1.82772 1.79720 -0.00324 -0.01766 -0.01302 273.23205 -433.44685 421.32218 -0.00358 0.00000 0.00000 0.00000 + C 0.88571 2.70101 2.70101 0.05995 -0.03154 0.01932 -885.07797 443.39979 245.66603 0.00435 0.00000 0.00000 0.00000 + C 1.80112 -0.04674 1.76424 -0.01679 0.05661 -0.00173 -485.60878 -1281.50915 -197.74889 0.00499 0.00000 0.00000 0.00000 + C 2.74428 0.86735 2.62613 -0.03050 -0.03669 0.06339 1998.99027 -50.24085 -344.62529 -0.00374 0.00000 0.00000 0.00000 + C 1.85719 1.72391 3.56827 -0.06408 0.02178 -0.02776 641.79891 -259.25437 820.10776 -0.00736 0.00000 0.00000 0.00000 + C 2.65216 2.67208 4.45381 0.03369 -0.03413 0.00244 515.19077 -990.39571 864.35613 0.00230 0.00000 0.00000 0.00000 + C 1.75704 1.75424 -0.01471 -0.01150 0.02124 -0.05232 518.58850 -614.15767 642.56793 0.00295 0.00000 0.00000 0.00000 + C 2.57111 2.71466 0.83803 0.01864 -0.04815 0.05734 -205.82342 1558.25134 -907.07927 -0.00152 0.00000 0.00000 0.00000 + C 1.79227 3.63057 1.80724 -0.04097 -0.03192 -0.01688 320.99586 446.23144 -884.23208 -0.00187 0.00000 0.00000 0.00000 + C 2.74829 4.44693 2.64986 -0.03997 0.03633 0.04717 -602.42039 1225.01282 -1112.56003 0.00153 0.00000 0.00000 0.00000 + C 3.49235 1.77169 1.75535 0.01214 0.04578 -0.03940 958.82850 514.44701 -78.33414 0.00681 0.00000 0.00000 0.00000 + C 4.39274 2.71947 2.58297 0.01848 -0.06530 0.07200 -863.00255 451.49402 -780.25311 -0.01173 0.00000 0.00000 0.00000 + C 3.55227 0.00729 0.04726 0.00059 -0.00942 -0.06030 -1755.08918 799.45495 -923.13292 0.00228 0.00000 0.00000 0.00000 + C 4.39721 0.87868 0.90620 0.05544 0.03095 0.00926 -673.17099 -386.83447 1337.08240 0.00552 0.00000 0.00000 0.00000 +16 +time= 331.000 (fs) Energy= -92.30545 (Hartree) Temperature= 921.849 (Given Temp.= 768.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01797 3.49116 3.65648 -0.00036 0.06767 -0.08530 -174.96641 -709.83445 1060.30646 -0.00004 0.00000 0.00000 0.00000 + C 0.90701 4.42782 4.46747 0.01516 0.00287 0.01968 458.31993 -506.31411 -380.06064 0.00064 0.00000 0.00000 0.00000 + C 0.03682 1.82247 1.80103 0.00008 -0.01126 -0.01739 270.80605 -525.55747 383.53763 -0.00264 0.00000 0.00000 0.00000 + C 0.87904 2.70429 2.70438 0.06950 -0.03844 0.02162 -667.67936 328.12460 337.18814 0.00324 0.00000 0.00000 0.00000 + C 1.79536 -0.05769 1.76211 -0.00435 0.06112 0.00074 -575.80709 -1094.54587 -212.91446 0.00567 0.00000 0.00000 0.00000 + C 2.76379 0.86528 2.62522 -0.04518 -0.03491 0.06577 1951.24994 -207.16579 -91.01853 -0.00750 0.00000 0.00000 0.00000 + C 1.86116 1.72213 3.57563 -0.06235 0.01698 -0.02938 397.63156 -177.96437 736.23499 -0.00800 0.00000 0.00000 0.00000 + C 2.65894 2.66034 4.46291 0.02460 -0.02712 -0.00795 678.30338 -1174.42657 909.66076 0.00389 0.00000 0.00000 0.00000 + C 1.76196 1.74875 -0.01023 -0.01914 0.03201 -0.05997 491.23181 -549.47046 447.94904 0.00108 0.00000 0.00000 0.00000 + C 2.56976 2.72884 0.83102 0.01745 -0.06335 0.06441 -135.25855 1417.91632 -701.71394 -0.00253 0.00000 0.00000 0.00000 + C 1.79389 3.63386 1.79733 -0.04860 -0.02985 -0.00657 161.37461 329.48624 -990.97054 -0.00270 0.00000 0.00000 0.00000 + C 2.74034 4.46120 2.64027 -0.03886 0.02574 0.05163 -795.07987 1427.56643 -958.36168 0.00215 0.00000 0.00000 0.00000 + C 3.50284 1.77898 1.75288 0.00412 0.04279 -0.03566 1048.97608 728.19000 -247.54681 0.01017 0.00000 0.00000 0.00000 + C 4.38455 2.72141 2.57789 0.02005 -0.06379 0.07655 -819.65525 194.15868 -507.91436 -0.01023 0.00000 0.00000 0.00000 + C 3.53404 0.01520 0.03511 0.01059 -0.01269 -0.04671 -1823.18966 791.85633 -1214.59740 -0.00038 0.00000 0.00000 0.00000 + C 4.39254 0.87596 0.92051 0.05658 0.03276 -0.01223 -466.25718 -272.01951 1430.22133 0.00718 0.00000 0.00000 0.00000 +16 +time= 332.000 (fs) Energy= -92.29795 (Hartree) Temperature= 884.456 (Given Temp.= 767.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01614 3.48663 3.66391 0.00737 0.07696 -0.09563 -183.22988 -452.78464 742.88599 0.00182 0.00000 0.00000 0.00000 + C 0.91242 4.42267 4.46435 0.01321 -0.00118 0.02665 540.57381 -514.41798 -311.94040 -0.00002 0.00000 0.00000 0.00000 + C 0.03964 1.81653 1.80429 0.00434 -0.00488 -0.01976 282.04480 -594.00057 325.60769 -0.00109 0.00000 0.00000 0.00000 + C 0.87503 2.70608 2.70880 0.07511 -0.04370 0.02179 -400.90592 178.90779 441.89760 0.00158 0.00000 0.00000 0.00000 + C 1.78919 -0.06649 1.75993 0.00837 0.06053 0.00485 -616.77654 -880.35477 -218.04656 0.00647 0.00000 0.00000 0.00000 + C 2.78218 0.86165 2.62705 -0.05827 -0.02903 0.06314 1838.26215 -362.72859 182.89514 -0.01116 0.00000 0.00000 0.00000 + C 1.86267 1.72100 3.58205 -0.05753 0.01139 -0.02860 150.68888 -113.55671 641.72430 -0.00842 0.00000 0.00000 0.00000 + C 2.66703 2.64698 4.47203 0.01352 -0.01750 -0.01936 809.07725 -1335.47362 912.41320 0.00521 0.00000 0.00000 0.00000 + C 1.76626 1.74438 -0.00810 -0.02622 0.04168 -0.06276 430.17938 -436.41864 213.04702 -0.00084 0.00000 0.00000 0.00000 + C 2.56909 2.74091 0.82644 0.01651 -0.07522 0.06715 -66.84290 1206.86309 -457.73987 -0.00338 0.00000 0.00000 0.00000 + C 1.79352 3.63603 1.78675 -0.05233 -0.02698 0.00596 -36.98196 216.55856 -1057.73989 -0.00373 0.00000 0.00000 0.00000 + C 2.73044 4.47713 2.63249 -0.03684 0.01307 0.05178 -990.23808 1592.52620 -778.44281 0.00256 0.00000 0.00000 0.00000 + C 3.51392 1.78835 1.74880 -0.00476 0.03583 -0.02759 1108.12616 937.33796 -407.53103 0.01300 0.00000 0.00000 0.00000 + C 4.37687 2.72074 2.57584 0.02200 -0.05794 0.07684 -767.40222 -67.26709 -205.09008 -0.00796 0.00000 0.00000 0.00000 + C 3.51553 0.02290 0.02052 0.02072 -0.01627 -0.02982 -1850.60113 769.60788 -1459.47003 -0.00324 0.00000 0.00000 0.00000 + C 4.39008 0.87451 0.93486 0.05434 0.03368 -0.03579 -245.97380 -144.79887 1435.52973 0.00920 0.00000 0.00000 0.00000 +16 +time= 333.000 (fs) Energy= -92.29216 (Hartree) Temperature= 863.439 (Given Temp.= 766.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01455 3.48517 3.66760 0.01387 0.08156 -0.10002 -159.21696 -146.17706 369.12036 0.00351 0.00000 0.00000 0.00000 + C 0.91859 4.41728 4.46223 0.00988 -0.00365 0.03044 617.51919 -539.61386 -211.49682 -0.00098 0.00000 0.00000 0.00000 + C 0.04275 1.81015 1.80684 0.00898 0.00086 -0.01989 311.47202 -637.90092 255.35878 0.00077 0.00000 0.00000 0.00000 + C 0.87403 2.70610 2.71431 0.07685 -0.04682 0.01967 -99.83476 1.57217 551.33019 -0.00064 0.00000 0.00000 0.00000 + C 1.78314 -0.07309 1.75787 0.02070 0.05536 0.01070 -605.47323 -659.71751 -205.83381 0.00724 0.00000 0.00000 0.00000 + C 2.79882 0.85666 2.63162 -0.06974 -0.01960 0.05552 1664.59726 -499.38949 456.49649 -0.01450 0.00000 0.00000 0.00000 + C 1.86181 1.72030 3.58751 -0.05007 0.00531 -0.02573 -85.78782 -70.08906 546.57359 -0.00822 0.00000 0.00000 0.00000 + C 2.67601 2.63237 4.48070 0.00098 -0.00553 -0.03101 897.79235 -1461.53633 866.77511 0.00651 0.00000 0.00000 0.00000 + C 1.76962 1.74160 -0.00853 -0.03279 0.04986 -0.06043 336.56821 -277.88864 -42.87591 -0.00284 0.00000 0.00000 0.00000 + C 2.56909 2.75028 0.82452 0.01667 -0.08284 0.06532 0.26136 936.84619 -192.27810 -0.00412 0.00000 0.00000 0.00000 + C 1.79093 3.63714 1.77602 -0.05204 -0.02383 0.02009 -258.87453 111.15673 -1073.66703 -0.00476 0.00000 0.00000 0.00000 + C 2.71860 4.49423 2.62658 -0.03337 -0.00108 0.04762 -1184.12171 1709.73261 -590.30291 0.00297 0.00000 0.00000 0.00000 + C 3.52523 1.79960 1.74341 -0.01424 0.02516 -0.01612 1131.48915 1124.87284 -539.44373 0.01522 0.00000 0.00000 0.00000 + C 4.36983 2.71759 2.57695 0.02472 -0.04791 0.07318 -704.52663 -314.23164 111.09405 -0.00508 0.00000 0.00000 0.00000 + C 3.49718 0.03021 0.00410 0.03022 -0.02044 -0.01087 -1835.45221 730.98443 -1641.91223 -0.00654 0.00000 0.00000 0.00000 + C 4.38982 0.87443 0.94827 0.04889 0.03401 -0.05979 -26.41169 -8.62045 1341.06197 0.01145 0.00000 0.00000 0.00000 +16 +time= 334.000 (fs) Energy= -92.28808 (Hartree) Temperature= 864.287 (Given Temp.= 765.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01348 3.48709 3.66722 0.01856 0.08044 -0.09770 -106.76708 191.78611 -37.79039 0.00511 0.00000 0.00000 0.00000 + C 0.92542 4.41152 4.46132 0.00541 -0.00392 0.03068 683.14030 -575.97034 -91.03624 -0.00212 0.00000 0.00000 0.00000 + C 0.04637 1.80356 1.80866 0.01341 0.00544 -0.01777 361.48370 -659.03347 181.72939 0.00243 0.00000 0.00000 0.00000 + C 0.87623 2.70414 2.72087 0.07480 -0.04737 0.01531 220.31414 -195.78260 655.86621 -0.00328 0.00000 0.00000 0.00000 + C 1.77772 -0.07761 1.75619 0.03225 0.04648 0.01811 -541.49416 -452.00306 -168.34903 0.00782 0.00000 0.00000 0.00000 + C 2.81317 0.85065 2.63870 -0.07977 -0.00761 0.04347 1435.12443 -601.38832 708.46217 -0.01737 0.00000 0.00000 0.00000 + C 1.85881 1.71979 3.59211 -0.04040 -0.00101 -0.02121 -300.00359 -50.53026 459.58185 -0.00704 0.00000 0.00000 0.00000 + C 2.68538 2.61695 4.48840 -0.01215 0.00823 -0.04214 936.74509 -1541.38910 769.92821 0.00805 0.00000 0.00000 0.00000 + C 1.77174 1.74082 -0.01152 -0.03868 0.05604 -0.05296 211.50353 -78.62222 -298.87390 -0.00481 0.00000 0.00000 0.00000 + C 2.56980 2.75652 0.82528 0.01833 -0.08559 0.05908 70.65120 623.80471 75.92186 -0.00492 0.00000 0.00000 0.00000 + C 1.78605 3.63729 1.76572 -0.04802 -0.02082 0.03462 -488.06990 14.91929 -1030.12052 -0.00572 0.00000 0.00000 0.00000 + C 2.70489 4.51194 2.62246 -0.02796 -0.01595 0.03958 -1370.34811 1771.11596 -412.05529 0.00356 0.00000 0.00000 0.00000 + C 3.53639 1.81234 1.73713 -0.02364 0.01143 -0.00258 1115.31177 1274.23056 -627.85350 0.01689 0.00000 0.00000 0.00000 + C 4.36355 2.71231 2.58119 0.02818 -0.03435 0.06591 -627.44534 -528.37398 424.15588 -0.00191 0.00000 0.00000 0.00000 + C 3.47939 0.03694 -0.01341 0.03842 -0.02516 0.00895 -1778.86981 672.95815 -1750.80447 -0.01047 0.00000 0.00000 0.00000 + C 4.39161 0.87577 0.95968 0.04063 0.03402 -0.08242 178.72383 134.27860 1141.23777 0.01380 0.00000 0.00000 0.00000 +16 +time= 335.000 (fs) Energy= -92.28531 (Hartree) Temperature= 885.608 (Given Temp.= 764.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01316 3.49247 3.66271 0.02132 0.07324 -0.08845 -32.47928 537.97378 -450.61395 0.00676 0.00000 0.00000 0.00000 + C 0.93274 4.40537 4.46167 0.00010 -0.00170 0.02738 732.17686 -614.54937 35.04821 -0.00342 0.00000 0.00000 0.00000 + C 0.05069 1.79694 1.80980 0.01688 0.00851 -0.01384 431.95533 -661.35697 114.05971 0.00354 0.00000 0.00000 0.00000 + C 0.88167 2.70011 2.72833 0.06913 -0.04499 0.00879 544.04253 -402.93182 745.67770 -0.00625 0.00000 0.00000 0.00000 + C 1.77346 -0.08034 1.75520 0.04258 0.03495 0.02649 -426.13022 -273.47631 -98.20227 0.00829 0.00000 0.00000 0.00000 + C 2.82471 0.84408 2.64789 -0.08842 0.00573 0.02778 1153.97472 -656.50983 918.96245 -0.01951 0.00000 0.00000 0.00000 + C 1.85400 1.71922 3.59599 -0.02898 -0.00735 -0.01554 -481.50097 -56.79250 388.05053 -0.00486 0.00000 0.00000 0.00000 + C 2.69459 2.60130 4.49462 -0.02504 0.02304 -0.05186 921.48130 -1565.62581 622.03418 0.00955 0.00000 0.00000 0.00000 + C 1.77231 1.74236 -0.01685 -0.04364 0.05990 -0.04068 56.77694 154.42562 -533.13872 -0.00668 0.00000 0.00000 0.00000 + C 2.57130 2.75938 0.82856 0.02130 -0.08314 0.04896 150.73997 286.88382 328.02527 -0.00606 0.00000 0.00000 0.00000 + C 1.77896 3.63656 1.75648 -0.04084 -0.01830 0.04838 -708.85298 -72.32058 -923.30422 -0.00628 0.00000 0.00000 0.00000 + C 2.68949 4.52965 2.61986 -0.02040 -0.03078 0.02837 -1540.31103 1771.41981 -260.71499 0.00422 0.00000 0.00000 0.00000 + C 3.54697 1.82605 1.73051 -0.03208 -0.00429 0.01143 1058.43523 1370.96546 -662.40988 0.01796 0.00000 0.00000 0.00000 + C 4.35823 2.70538 2.58838 0.03208 -0.01825 0.05565 -532.50675 -693.34936 718.35062 0.00147 0.00000 0.00000 0.00000 + C 3.46254 0.04287 -0.03120 0.04514 -0.02999 0.02831 -1684.70576 592.56672 -1779.63422 -0.01474 0.00000 0.00000 0.00000 + C 4.39518 0.87860 0.96806 0.03004 0.03373 -0.10199 356.90413 282.67734 837.80961 0.01600 0.00000 0.00000 0.00000 +16 +time= 336.000 (fs) Energy= -92.28327 (Hartree) Temperature= 921.528 (Given Temp.= 763.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01372 3.50113 3.65431 0.02286 0.05987 -0.07257 56.31610 866.61205 -839.91968 0.00855 0.00000 0.00000 0.00000 + C 0.94035 4.39892 4.46319 -0.00578 0.00291 0.02091 760.34644 -644.92958 151.91264 -0.00482 0.00000 0.00000 0.00000 + C 0.05588 1.79044 1.81040 0.01886 0.01004 -0.00866 519.54311 -650.45639 60.28103 0.00412 0.00000 0.00000 0.00000 + C 0.89023 2.69403 2.73644 0.05994 -0.03950 0.00054 855.92819 -607.68337 810.97514 -0.00933 0.00000 0.00000 0.00000 + C 1.77083 -0.08171 1.75530 0.05124 0.02221 0.03501 -262.57938 -136.61278 9.92349 0.00850 0.00000 0.00000 0.00000 + C 2.83296 0.83751 2.65860 -0.09576 0.01946 0.00952 825.13484 -657.13530 1070.77365 -0.02049 0.00000 0.00000 0.00000 + C 1.84778 1.71832 3.59936 -0.01629 -0.01347 -0.00934 -621.46719 -89.97481 337.40717 -0.00194 0.00000 0.00000 0.00000 + C 2.70310 2.58602 4.49889 -0.03634 0.03784 -0.05916 850.87854 -1527.52641 427.18006 0.01087 0.00000 0.00000 0.00000 + C 1.77106 1.74649 -0.02409 -0.04722 0.06106 -0.02426 -124.70218 412.45848 -724.34833 -0.00840 0.00000 0.00000 0.00000 + C 2.57377 2.75886 0.83402 0.02473 -0.07544 0.03593 246.33581 -52.60423 546.80672 -0.00760 0.00000 0.00000 0.00000 + C 1.76989 3.63504 1.74894 -0.03126 -0.01658 0.05988 -907.30415 -152.20168 -754.03195 -0.00628 0.00000 0.00000 0.00000 + C 2.67265 4.54673 2.61835 -0.01084 -0.04479 0.01509 -1683.95416 1708.30547 -150.80870 0.00493 0.00000 0.00000 0.00000 + C 3.55660 1.84009 1.72412 -0.03869 -0.02084 0.02448 963.34667 1404.37900 -638.97441 0.01818 0.00000 0.00000 0.00000 + C 4.35406 2.69741 2.59818 0.03576 -0.00084 0.04301 -417.18978 -796.38682 979.98879 0.00488 0.00000 0.00000 0.00000 + C 3.44697 0.04775 -0.04848 0.05020 -0.03426 0.04601 -1557.72001 488.45302 -1727.10351 -0.01903 0.00000 0.00000 0.00000 + C 4.40015 0.88295 0.97246 0.01770 0.03276 -0.11674 497.08715 435.30336 439.93790 0.01787 0.00000 0.00000 0.00000 +16 +time= 337.000 (fs) Energy= -92.28151 (Hartree) Temperature= 965.369 (Given Temp.= 762.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01527 3.51264 3.64255 0.02417 0.04093 -0.05109 154.89311 1150.55920 -1176.38563 0.01057 0.00000 0.00000 0.00000 + C 0.94799 4.39236 4.46565 -0.01185 0.00956 0.01206 764.29335 -656.56567 245.65759 -0.00619 0.00000 0.00000 0.00000 + C 0.06206 1.78412 1.81066 0.01876 0.01025 -0.00323 618.33418 -632.29902 26.14463 0.00424 0.00000 0.00000 0.00000 + C 0.90163 2.68607 2.74487 0.04750 -0.03097 -0.00904 1140.12484 -796.54977 843.24849 -0.01218 0.00000 0.00000 0.00000 + C 1.77027 -0.08219 1.75688 0.05781 0.00955 0.04266 -56.25389 -48.26266 157.81872 0.00823 0.00000 0.00000 0.00000 + C 2.83749 0.83151 2.67010 -0.10171 0.03272 -0.01032 452.56925 -599.53243 1150.43423 -0.02032 0.00000 0.00000 0.00000 + C 1.84065 1.71682 3.60247 -0.00288 -0.01892 -0.00340 -712.75323 -150.10838 310.59854 0.00137 0.00000 0.00000 0.00000 + C 2.71040 2.57178 4.50083 -0.04502 0.05163 -0.06320 729.45433 -1424.61511 193.89609 0.01195 0.00000 0.00000 0.00000 + C 1.76778 1.75333 -0.03262 -0.04871 0.05914 -0.00480 -327.88996 684.65793 -853.13323 -0.00972 0.00000 0.00000 0.00000 + C 2.57737 2.75513 0.84121 0.02738 -0.06288 0.02125 359.78894 -372.31496 718.33920 -0.00934 0.00000 0.00000 0.00000 + C 1.75916 3.63276 1.74365 -0.02018 -0.01565 0.06779 -1072.14916 -227.72424 -529.58205 -0.00584 0.00000 0.00000 0.00000 + C 2.65474 4.56256 2.61742 0.00007 -0.05750 0.00128 -1791.48096 1582.56421 -92.72868 0.00567 0.00000 0.00000 0.00000 + C 3.56497 1.85378 1.71852 -0.04276 -0.03703 0.03549 836.19477 1368.30288 -559.36562 0.01746 0.00000 0.00000 0.00000 + C 4.35124 2.68912 2.61015 0.03852 0.01652 0.02872 -281.74513 -829.42372 1197.33019 0.00804 0.00000 0.00000 0.00000 + C 3.43293 0.05137 -0.06445 0.05338 -0.03707 0.06078 -1403.55582 362.10767 -1596.96345 -0.02335 0.00000 0.00000 0.00000 + C 4.40605 0.88884 0.97211 0.00440 0.03044 -0.12519 590.17537 589.20407 -35.30903 0.01943 0.00000 0.00000 0.00000 +16 +time= 338.000 (fs) Energy= -92.27981 (Hartree) Temperature= 1012.512 (Given Temp.= 761.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01789 3.52628 3.62821 0.02599 0.01772 -0.02576 262.47841 1363.98636 -1433.62412 0.01272 0.00000 0.00000 0.00000 + C 0.95541 4.38596 4.46870 -0.01771 0.01746 0.00198 742.15197 -640.09265 305.31347 -0.00730 0.00000 0.00000 0.00000 + C 0.06926 1.77800 1.81080 0.01630 0.00954 0.00143 719.82131 -612.06741 13.55815 0.00414 0.00000 0.00000 0.00000 + C 0.91545 2.67651 2.75322 0.03214 -0.01984 -0.01942 1381.30353 -955.68746 835.56089 -0.01444 0.00000 0.00000 0.00000 + C 1.77212 -0.08229 1.76031 0.06165 -0.00172 0.04836 185.31499 -10.00830 343.10095 0.00735 0.00000 0.00000 0.00000 + C 2.83790 0.82668 2.68159 -0.10580 0.04472 -0.03042 41.03499 -483.55587 1148.40541 -0.01920 0.00000 0.00000 0.00000 + C 1.83315 1.71447 3.60554 0.01068 -0.02318 0.00141 -750.19107 -235.32019 307.52413 0.00486 0.00000 0.00000 0.00000 + C 2.71606 2.55919 4.50018 -0.05002 0.06340 -0.06315 566.46395 -1258.66397 -65.07255 0.01228 0.00000 0.00000 0.00000 + C 1.76234 1.76291 -0.04166 -0.04715 0.05366 0.01626 -544.39558 957.95332 -903.91334 -0.01055 0.00000 0.00000 0.00000 + C 2.58225 2.74863 0.84954 0.02809 -0.04626 0.00630 488.26123 -650.54006 833.62542 -0.01090 0.00000 0.00000 0.00000 + C 1.74721 3.62975 1.74101 -0.00835 -0.01514 0.07095 -1195.29924 -301.98171 -263.23935 -0.00515 0.00000 0.00000 0.00000 + C 2.63619 4.57653 2.61652 0.01162 -0.06830 -0.01144 -1855.25815 1397.21143 -90.62951 0.00626 0.00000 0.00000 0.00000 + C 3.57183 1.86639 1.71422 -0.04407 -0.05185 0.04398 686.58012 1261.42471 -430.04274 0.01584 0.00000 0.00000 0.00000 + C 4.34994 2.68122 2.62376 0.03964 0.03282 0.01340 -129.45874 -789.87380 1361.28901 0.01097 0.00000 0.00000 0.00000 + C 3.42064 0.05356 -0.07843 0.05481 -0.03792 0.07201 -1229.00427 218.90210 -1398.45475 -0.02737 0.00000 0.00000 0.00000 + C 4.41235 0.89622 0.96647 -0.00909 0.02586 -0.12612 630.19654 738.31350 -563.40107 0.02048 0.00000 0.00000 0.00000 +16 +time= 339.000 (fs) Energy= -92.27820 (Hartree) Temperature= 1061.438 (Given Temp.= 760.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02171 3.54114 3.61230 0.02844 -0.00757 0.00085 381.23250 1485.65346 -1591.73181 0.01490 0.00000 0.00000 0.00000 + C 0.96235 4.38007 4.47194 -0.02274 0.02573 -0.00795 693.79247 -589.14070 324.30874 -0.00794 0.00000 0.00000 0.00000 + C 0.07740 1.77206 1.81100 0.01144 0.00839 0.00450 813.72490 -593.43684 20.10921 0.00416 0.00000 0.00000 0.00000 + C 0.93110 2.66579 2.76105 0.01464 -0.00686 -0.02982 1564.80708 -1072.59040 782.97026 -0.01590 0.00000 0.00000 0.00000 + C 1.77664 -0.08247 1.76590 0.06221 -0.01042 0.05105 451.40579 -17.85494 558.48984 0.00571 0.00000 0.00000 0.00000 + C 2.83388 0.82355 2.69219 -0.10718 0.05452 -0.04926 -402.23002 -312.50452 1060.39264 -0.01749 0.00000 0.00000 0.00000 + C 1.82584 1.71106 3.60878 0.02386 -0.02544 0.00408 -730.98395 -341.25735 324.20679 0.00823 0.00000 0.00000 0.00000 + C 2.71982 2.54883 4.49685 -0.05062 0.07253 -0.05864 376.08975 -1035.97722 -332.91550 0.01158 0.00000 0.00000 0.00000 + C 1.75472 1.77508 -0.05033 -0.04171 0.04423 0.03731 -761.29131 1216.70536 -866.85897 -0.01066 0.00000 0.00000 0.00000 + C 2.58848 2.73995 0.85843 0.02600 -0.02670 -0.00769 623.70907 -867.98766 889.16232 -0.01180 0.00000 0.00000 0.00000 + C 1.73450 3.62598 1.74127 0.00350 -0.01462 0.06859 -1271.61395 -376.41732 26.10230 -0.00436 0.00000 0.00000 0.00000 + C 2.61748 4.58811 2.61510 0.02284 -0.07670 -0.02134 -1870.48847 1158.22061 -141.85393 0.00625 0.00000 0.00000 0.00000 + C 3.57708 1.87726 1.71162 -0.04281 -0.06465 0.04971 525.37792 1086.88705 -259.94190 0.01336 0.00000 0.00000 0.00000 + C 4.35028 2.67442 2.63841 0.03853 0.04716 -0.00245 33.09850 -679.51836 1465.02618 0.01386 0.00000 0.00000 0.00000 + C 3.41023 0.05423 -0.08987 0.05464 -0.03658 0.07924 -1040.83595 66.73578 -1144.06796 -0.03081 0.00000 0.00000 0.00000 + C 4.41849 0.90495 0.95534 -0.02219 0.01808 -0.11854 614.20568 872.48306 -1113.39822 0.02092 0.00000 0.00000 0.00000 +16 +time= 340.000 (fs) Energy= -92.27687 (Hartree) Temperature= 1113.227 (Given Temp.= 759.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02685 3.55617 3.59589 0.03062 -0.03217 0.02587 513.79745 1503.05417 -1641.12357 0.01673 0.00000 0.00000 0.00000 + C 0.96857 4.37506 4.47496 -0.02637 0.03337 -0.01633 621.61517 -500.90795 301.79014 -0.00795 0.00000 0.00000 0.00000 + C 0.08629 1.76628 1.81140 0.00440 0.00713 0.00541 889.24377 -578.22927 39.80523 0.00434 0.00000 0.00000 0.00000 + C 0.94788 2.65441 2.76789 -0.00397 0.00674 -0.03935 1678.78036 -1137.46824 683.81063 -0.01639 0.00000 0.00000 0.00000 + C 1.78392 -0.08310 1.77382 0.05902 -0.01580 0.05005 728.25956 -62.54135 791.77653 0.00324 0.00000 0.00000 0.00000 + C 2.82522 0.82261 2.70108 -0.10450 0.06092 -0.06484 -865.85821 -94.05102 888.77652 -0.01561 0.00000 0.00000 0.00000 + C 1.81929 1.70646 3.61231 0.03606 -0.02488 0.00351 -654.74909 -459.84497 352.24415 0.01113 0.00000 0.00000 0.00000 + C 2.72158 2.54117 4.49095 -0.04667 0.07855 -0.04959 176.14733 -765.91217 -590.41702 0.00996 0.00000 0.00000 0.00000 + C 1.74511 1.78951 -0.05772 -0.03175 0.03074 0.05661 -961.69551 1442.88446 -738.82651 -0.00982 0.00000 0.00000 0.00000 + C 2.59603 2.72986 0.86730 0.02109 -0.00563 -0.01968 754.09218 -1009.41354 886.57011 -0.01151 0.00000 0.00000 0.00000 + C 1.72151 3.62147 1.74443 0.01487 -0.01371 0.06051 -1298.96723 -450.70384 315.38861 -0.00369 0.00000 0.00000 0.00000 + C 2.59912 4.59686 2.61274 0.03266 -0.08197 -0.02703 -1836.50522 874.11455 -236.18508 0.00550 0.00000 0.00000 0.00000 + C 3.58072 1.88577 1.71103 -0.03962 -0.07473 0.05246 363.23708 851.04774 -59.56017 0.01019 0.00000 0.00000 0.00000 + C 4.35224 2.66938 2.65345 0.03488 0.05891 -0.01825 196.47112 -504.20520 1503.63277 0.01655 0.00000 0.00000 0.00000 + C 3.40178 0.05338 -0.09836 0.05305 -0.03289 0.08225 -845.54556 -85.08334 -849.01492 -0.03326 0.00000 0.00000 0.00000 + C 4.42391 0.91472 0.93885 -0.03459 0.00670 -0.10203 541.67681 977.25997 -1648.66741 0.02058 0.00000 0.00000 0.00000 +16 +time= 341.000 (fs) Energy= -92.27588 (Hartree) Temperature= 1169.349 (Given Temp.= 758.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03343 3.57032 3.58004 0.03106 -0.05337 0.04672 658.87701 1415.17188 -1584.28905 0.01765 0.00000 0.00000 0.00000 + C 0.97387 4.37129 4.47739 -0.02810 0.03951 -0.02202 530.76879 -376.94029 242.88036 -0.00741 0.00000 0.00000 0.00000 + C 0.09565 1.76061 1.81204 -0.00427 0.00606 0.00410 936.09055 -566.90420 63.90243 0.00457 0.00000 0.00000 0.00000 + C 0.96504 2.64296 2.77329 -0.02247 0.01959 -0.04703 1715.45593 -1145.50670 540.28021 -0.01560 0.00000 0.00000 0.00000 + C 1.79391 -0.08441 1.78409 0.05164 -0.01739 0.04474 999.41426 -131.19539 1027.14761 0.00018 0.00000 0.00000 0.00000 + C 2.81190 0.82420 2.70752 -0.09613 0.06243 -0.07519 -1331.92310 158.51281 644.68051 -0.01381 0.00000 0.00000 0.00000 + C 1.81406 1.70067 3.61609 0.04669 -0.02063 -0.00095 -523.78994 -579.23674 378.22723 0.01312 0.00000 0.00000 0.00000 + C 2.72144 2.53656 4.48278 -0.03854 0.08128 -0.03657 -14.08222 -460.58863 -817.26260 0.00761 0.00000 0.00000 0.00000 + C 1.73385 1.80568 -0.06296 -0.01727 0.01346 0.07280 -1125.27498 1617.31019 -524.31461 -0.00792 0.00000 0.00000 0.00000 + C 2.60469 2.71920 0.87562 0.01384 0.01546 -0.02905 866.72622 -1065.35369 832.09770 -0.00976 0.00000 0.00000 0.00000 + C 1.70873 3.61624 1.75022 0.02551 -0.01231 0.04731 -1277.40725 -522.90225 579.61907 -0.00356 0.00000 0.00000 0.00000 + C 2.58154 4.60243 2.60916 0.04020 -0.08373 -0.02778 -1757.23516 557.17432 -357.09107 0.00409 0.00000 0.00000 0.00000 + C 3.58280 1.89141 1.71262 -0.03545 -0.08142 0.05205 208.53013 563.77812 159.00088 0.00666 0.00000 0.00000 0.00000 + C 4.35573 2.66665 2.66819 0.02858 0.06754 -0.03329 349.38207 -273.05673 1474.67105 0.01880 0.00000 0.00000 0.00000 + C 3.39528 0.05111 -0.10366 0.05030 -0.02706 0.08099 -649.27599 -226.26887 -530.30013 -0.03415 0.00000 0.00000 0.00000 + C 4.42805 0.92508 0.91756 -0.04628 -0.00812 -0.07723 413.74369 1036.00617 -2129.24959 0.01951 0.00000 0.00000 0.00000 +16 +time= 342.000 (fs) Energy= -92.27493 (Hartree) Temperature= 1227.692 (Given Temp.= 757.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04152 3.58265 3.56569 0.02824 -0.06911 0.06146 808.95426 1232.92347 -1435.18424 0.01728 0.00000 0.00000 0.00000 + C 0.97816 4.36906 4.47897 -0.02776 0.04361 -0.02441 428.79142 -222.68515 157.81724 -0.00637 0.00000 0.00000 0.00000 + C 0.10511 1.75502 1.81287 -0.01390 0.00516 0.00086 946.13500 -558.66469 83.08980 0.00466 0.00000 0.00000 0.00000 + C 0.98176 2.63198 2.77689 -0.03957 0.03030 -0.05197 1672.28454 -1097.67509 359.09473 -0.01360 0.00000 0.00000 0.00000 + C 1.80637 -0.08649 1.79654 0.04013 -0.01544 0.03510 1245.94689 -208.38514 1245.48749 -0.00300 0.00000 0.00000 0.00000 + C 2.79415 0.82845 2.71101 -0.08072 0.05820 -0.07875 -1774.65546 424.83448 348.44418 -0.01240 0.00000 0.00000 0.00000 + C 1.81062 1.69383 3.61994 0.05510 -0.01200 -0.00947 -343.24759 -683.34691 385.58292 0.01423 0.00000 0.00000 0.00000 + C 2.71968 2.53523 4.47283 -0.02698 0.08054 -0.02047 -176.04208 -133.57032 -994.85942 0.00461 0.00000 0.00000 0.00000 + C 1.72155 1.82290 -0.06530 0.00082 -0.00655 0.08470 -1230.95965 1721.46962 -234.33456 -0.00524 0.00000 0.00000 0.00000 + C 2.61420 2.70888 0.88297 0.00547 0.03496 -0.03542 950.72900 -1032.45693 734.99555 -0.00670 0.00000 0.00000 0.00000 + C 1.69665 3.61034 1.75818 0.03522 -0.01061 0.03017 -1208.11363 -590.41951 795.45383 -0.00393 0.00000 0.00000 0.00000 + C 2.56514 4.60465 2.60432 0.04529 -0.08173 -0.02364 -1640.53799 222.05217 -484.14844 0.00228 0.00000 0.00000 0.00000 + C 3.58346 1.89379 1.71644 -0.03122 -0.08402 0.04824 66.14243 238.54299 382.23481 0.00320 0.00000 0.00000 0.00000 + C 4.36053 2.66667 2.68198 0.02006 0.07246 -0.04658 479.87845 1.88802 1378.87141 0.02051 0.00000 0.00000 0.00000 + C 3.39071 0.04765 -0.10572 0.04671 -0.01933 0.07562 -457.31100 -346.86645 -206.13541 -0.03322 0.00000 0.00000 0.00000 + C 4.43037 0.93540 0.89240 -0.05745 -0.02568 -0.04555 232.00542 1032.35941 -2516.40989 0.01769 0.00000 0.00000 0.00000 +16 +time= 343.000 (fs) Energy= -92.27334 (Hartree) Temperature= 1280.315 (Given Temp.= 756.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05102 3.59242 3.55352 0.02150 -0.07812 0.06917 949.67511 976.93512 -1216.96075 0.01566 0.00000 0.00000 0.00000 + C 0.98141 4.36860 4.47957 -0.02549 0.04543 -0.02349 324.36237 -46.20531 59.87937 -0.00500 0.00000 0.00000 0.00000 + C 0.11425 1.74950 1.81376 -0.02373 0.00452 -0.00363 913.99175 -552.56803 89.01148 0.00433 0.00000 0.00000 0.00000 + C 0.99729 2.62197 2.77840 -0.05418 0.03810 -0.05376 1552.53412 -1001.04325 151.14291 -0.01049 0.00000 0.00000 0.00000 + C 1.82086 -0.08928 1.81081 0.02486 -0.01051 0.02148 1448.50581 -279.02260 1426.83025 -0.00600 0.00000 0.00000 0.00000 + C 2.77254 0.83525 2.71129 -0.05765 0.04816 -0.07517 -2161.58602 680.23707 27.96667 -0.01143 0.00000 0.00000 0.00000 + C 1.80941 1.68631 3.62351 0.06039 0.00080 -0.02123 -121.58642 -752.63260 356.52112 0.01464 0.00000 0.00000 0.00000 + C 2.71674 2.53723 4.46175 -0.01310 0.07640 -0.00253 -293.82392 200.12028 -1107.96621 0.00125 0.00000 0.00000 0.00000 + C 1.70893 1.84031 -0.06416 0.02078 -0.02739 0.09153 -1261.19126 1741.08051 114.26422 -0.00223 0.00000 0.00000 0.00000 + C 2.62420 2.69973 0.88904 -0.00271 0.05124 -0.03852 999.91342 -914.48114 606.73872 -0.00284 0.00000 0.00000 0.00000 + C 1.68572 3.60383 1.76762 0.04384 -0.00890 0.01079 -1093.51560 -651.29911 943.78561 -0.00450 0.00000 0.00000 0.00000 + C 2.55018 4.60350 2.59836 0.04811 -0.07630 -0.01535 -1495.62058 -114.60155 -596.48600 0.00004 0.00000 0.00000 0.00000 + C 3.58284 1.89272 1.72239 -0.02789 -0.08199 0.04090 -62.74490 -107.24939 594.93180 0.00035 0.00000 0.00000 0.00000 + C 4.36631 2.66973 2.69420 0.01011 0.07308 -0.05702 577.28564 305.44056 1221.55448 0.02167 0.00000 0.00000 0.00000 + C 3.38797 0.04327 -0.10467 0.04262 -0.01001 0.06653 -273.92573 -437.59735 105.18297 -0.03048 0.00000 0.00000 0.00000 + C 4.43034 0.94493 0.86463 -0.06776 -0.04452 -0.00964 -2.27377 952.88677 -2776.39663 0.01502 0.00000 0.00000 0.00000 +16 +time= 344.000 (fs) Energy= -92.27033 (Hartree) Temperature= 1315.243 (Given Temp.= 755.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06165 3.59916 3.54394 0.01136 -0.08058 0.07038 1063.49487 674.33380 -957.85161 0.01276 0.00000 0.00000 0.00000 + C 0.98366 4.37003 4.47920 -0.02168 0.04502 -0.01971 225.84296 142.81552 -36.96685 -0.00330 0.00000 0.00000 0.00000 + C 0.12263 1.74402 1.81452 -0.03300 0.00415 -0.00870 837.55550 -547.45381 76.02587 0.00332 0.00000 0.00000 0.00000 + C 1.01093 2.61330 2.77770 -0.06553 0.04237 -0.05220 1364.60690 -866.56521 -70.15196 -0.00629 0.00000 0.00000 0.00000 + C 1.83675 -0.09258 1.82633 0.00642 -0.00353 0.00456 1588.87072 -330.01448 1552.39392 -0.00838 0.00000 0.00000 0.00000 + C 2.74797 0.84424 2.70843 -0.02747 0.03346 -0.06534 -2456.87207 898.84664 -286.02875 -0.01081 0.00000 0.00000 0.00000 + C 1.81069 1.67863 3.62628 0.06142 0.01669 -0.03431 128.26529 -768.08662 276.54981 0.01444 0.00000 0.00000 0.00000 + C 2.71318 2.54248 4.45028 0.00185 0.06890 0.01593 -355.91612 524.94952 -1146.25942 -0.00209 0.00000 0.00000 0.00000 + C 1.69688 1.85701 -0.05916 0.04007 -0.04669 0.09284 -1205.63715 1669.96295 500.28102 0.00067 0.00000 0.00000 0.00000 + C 2.63434 2.69250 0.89365 -0.00959 0.06309 -0.03810 1013.62471 -722.83197 460.62225 0.00131 0.00000 0.00000 0.00000 + C 1.67634 3.59678 1.77774 0.05108 -0.00747 -0.00923 -937.26576 -704.85541 1012.52427 -0.00526 0.00000 0.00000 0.00000 + C 2.53687 4.59913 2.59160 0.04929 -0.06797 -0.00407 -1331.53884 -436.85934 -675.66716 -0.00263 0.00000 0.00000 0.00000 + C 3.58103 1.88819 1.73020 -0.02587 -0.07507 0.03025 -180.99382 -453.15853 781.00964 -0.00164 0.00000 0.00000 0.00000 + C 4.37265 2.67592 2.70433 -0.00015 0.06886 -0.06357 634.13343 619.00331 1013.38810 0.02233 0.00000 0.00000 0.00000 + C 3.38695 0.03836 -0.10081 0.03812 0.00023 0.05432 -102.27295 -490.43874 386.28961 -0.02615 0.00000 0.00000 0.00000 + C 4.42749 0.95284 0.83577 -0.07638 -0.06227 0.02717 -285.89768 790.35236 -2886.15873 0.01173 0.00000 0.00000 0.00000 +16 +time= 345.000 (fs) Energy= -92.26544 (Hartree) Temperature= 1321.874 (Given Temp.= 754.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07300 3.60269 3.53709 -0.00090 -0.07752 0.06662 1134.80390 352.73054 -685.09565 0.00891 0.00000 0.00000 0.00000 + C 0.98507 4.37337 4.47800 -0.01696 0.04250 -0.01389 140.25510 334.42603 -120.26526 -0.00122 0.00000 0.00000 0.00000 + C 0.12981 1.73860 1.81493 -0.04118 0.00408 -0.01372 718.35787 -542.13250 41.31138 0.00184 0.00000 0.00000 0.00000 + C 1.02214 2.60622 2.77480 -0.07313 0.04305 -0.04757 1121.18095 -708.58289 -290.00731 -0.00194 0.00000 0.00000 0.00000 + C 1.85326 -0.09610 1.84240 -0.01405 0.00442 -0.01452 1651.28551 -351.94998 1606.12314 -0.00984 0.00000 0.00000 0.00000 + C 2.72170 0.85483 2.70277 0.00763 0.01637 -0.05107 -2626.66585 1059.07013 -565.64145 -0.01036 0.00000 0.00000 0.00000 + C 1.81457 1.67147 3.62767 0.05673 0.03364 -0.04605 387.93080 -715.28909 139.24026 0.01388 0.00000 0.00000 0.00000 + C 2.70962 2.55073 4.43923 0.01659 0.05833 0.03354 -356.10761 824.95617 -1105.34853 -0.00512 0.00000 0.00000 0.00000 + C 1.68623 1.87213 -0.05016 0.05621 -0.06223 0.08840 -1065.06717 1512.32778 899.54736 0.00318 0.00000 0.00000 0.00000 + C 2.64430 2.68775 0.89676 -0.01440 0.06981 -0.03434 996.22549 -475.01862 311.57780 0.00517 0.00000 0.00000 0.00000 + C 1.66890 3.58926 1.78771 0.05666 -0.00635 -0.02843 -744.68054 -751.64603 996.54082 -0.00544 0.00000 0.00000 0.00000 + C 2.52531 4.59183 2.58452 0.04957 -0.05745 0.00881 -1155.24423 -730.56764 -707.85397 -0.00561 0.00000 0.00000 0.00000 + C 3.57809 1.88042 1.73945 -0.02527 -0.06359 0.01684 -293.20356 -776.94544 924.87679 -0.00257 0.00000 0.00000 0.00000 + C 4.37912 2.68512 2.71203 -0.00932 0.05933 -0.06543 647.71725 920.96114 770.22710 0.02211 0.00000 0.00000 0.00000 + C 3.38750 0.03336 -0.09459 0.03338 0.01077 0.03963 54.82191 -500.23495 621.98271 -0.02049 0.00000 0.00000 0.00000 + C 4.42137 0.95832 0.80740 -0.08149 -0.07658 0.06178 -611.60981 547.89537 -2837.21520 0.00750 0.00000 0.00000 0.00000 +16 +time= 346.000 (fs) Energy= -92.25887 (Hartree) Temperature= 1296.636 (Given Temp.= 753.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08454 3.60305 3.53289 -0.01362 -0.07063 0.05968 1153.38581 36.36122 -420.60527 0.00416 0.00000 0.00000 0.00000 + C 0.98579 4.37856 4.47619 -0.01188 0.03803 -0.00698 72.19846 518.84615 -180.80518 0.00103 0.00000 0.00000 0.00000 + C 0.13542 1.73325 1.81478 -0.04803 0.00442 -0.01817 560.58054 -535.40907 -15.30125 0.00014 0.00000 0.00000 0.00000 + C 1.03052 2.60079 2.76985 -0.07701 0.04057 -0.04039 837.91467 -542.42574 -494.48190 0.00237 0.00000 0.00000 0.00000 + C 1.86951 -0.09950 1.85816 -0.03489 0.01239 -0.03433 1625.17511 -340.05480 1577.00505 -0.01048 0.00000 0.00000 0.00000 + C 2.69524 0.86631 2.69487 0.04448 -0.00064 -0.03463 -2646.63134 1148.68169 -790.19683 -0.00915 0.00000 0.00000 0.00000 + C 1.82089 1.66559 3.62716 0.04526 0.04923 -0.05375 632.43922 -588.55805 -50.45932 0.01297 0.00000 0.00000 0.00000 + C 2.70668 2.56158 4.42936 0.02984 0.04526 0.04916 -293.88358 1085.12396 -987.26234 -0.00761 0.00000 0.00000 0.00000 + C 1.67771 1.88496 -0.03730 0.06753 -0.07225 0.07803 -851.39327 1282.70357 1286.21234 0.00511 0.00000 0.00000 0.00000 + C 2.65385 2.68583 0.89850 -0.01709 0.07135 -0.02763 955.74336 -192.55963 174.19701 0.00863 0.00000 0.00000 0.00000 + C 1.66367 3.58134 1.79668 0.06017 -0.00536 -0.04587 -522.81191 -792.60081 897.35128 -0.00514 0.00000 0.00000 0.00000 + C 2.51560 4.58198 2.57767 0.04933 -0.04559 0.02205 -971.07774 -984.48781 -685.19442 -0.00865 0.00000 0.00000 0.00000 + C 3.57405 1.86985 1.74958 -0.02549 -0.04840 0.00175 -404.50963 -1057.39058 1013.26961 -0.00288 0.00000 0.00000 0.00000 + C 4.38534 2.69700 2.71716 -0.01635 0.04453 -0.06213 621.55787 1187.21384 512.08393 0.02092 0.00000 0.00000 0.00000 + C 3.38945 0.02871 -0.08659 0.02839 0.02084 0.02336 195.25497 -464.76334 799.57458 -0.01409 0.00000 0.00000 0.00000 + C 4.41173 0.96071 0.78105 -0.08083 -0.08532 0.09071 -963.94253 239.31942 -2635.38729 0.00266 0.00000 0.00000 0.00000 +16 +time= 347.000 (fs) Energy= -92.25131 (Hartree) Temperature= 1245.467 (Given Temp.= 752.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09570 3.60048 3.53109 -0.02523 -0.06111 0.05104 1116.45525 -257.13405 -179.16914 -0.00110 0.00000 0.00000 0.00000 + C 0.98603 4.38543 4.47405 -0.00698 0.03166 0.00029 23.94404 686.76532 -213.23163 0.00343 0.00000 0.00000 0.00000 + C 0.13912 1.72799 1.81386 -0.05342 0.00533 -0.02160 369.96875 -525.77337 -91.57755 -0.00130 0.00000 0.00000 0.00000 + C 1.03583 2.59697 2.76313 -0.07736 0.03566 -0.03163 531.22123 -382.17467 -671.63614 0.00596 0.00000 0.00000 0.00000 + C 1.88459 -0.10244 1.87277 -0.05464 0.01988 -0.05348 1507.65708 -293.81123 1460.70848 -0.01041 0.00000 0.00000 0.00000 + C 2.67017 0.87798 2.68539 0.07995 -0.01615 -0.01793 -2506.56814 1166.14767 -948.41741 -0.00651 0.00000 0.00000 0.00000 + C 1.82922 1.66166 3.62441 0.02690 0.06147 -0.05569 832.08511 -392.95757 -275.70873 0.01155 0.00000 0.00000 0.00000 + C 2.70494 2.57451 4.42136 0.04057 0.03034 0.06166 -174.45209 1292.92188 -799.47246 -0.00946 0.00000 0.00000 0.00000 + C 1.67187 1.89500 -0.02097 0.07335 -0.07595 0.06210 -584.37091 1003.88011 1633.50367 0.00634 0.00000 0.00000 0.00000 + C 2.66286 2.68685 0.89912 -0.01800 0.06797 -0.01867 900.95002 102.06199 61.75485 0.01147 0.00000 0.00000 0.00000 + C 1.66086 3.57306 1.80389 0.06133 -0.00416 -0.06080 -280.83501 -828.17760 721.28084 -0.00418 0.00000 0.00000 0.00000 + C 2.50778 4.57007 2.57162 0.04902 -0.03303 0.03462 -781.99027 -1191.10234 -605.25553 -0.01166 0.00000 0.00000 0.00000 + C 3.56887 1.85708 1.75996 -0.02578 -0.03070 -0.01388 -517.69090 -1276.97736 1037.76909 -0.00298 0.00000 0.00000 0.00000 + C 4.39098 2.71093 2.71977 -0.02054 0.02517 -0.05393 564.10707 1393.72813 261.58499 0.01885 0.00000 0.00000 0.00000 + C 3.39262 0.02486 -0.07749 0.02303 0.02956 0.00632 317.03076 -385.45934 910.49284 -0.00776 0.00000 0.00000 0.00000 + C 4.39855 0.95959 0.75802 -0.07267 -0.08736 0.11232 -1317.51200 -111.93755 -2302.62617 -0.00224 0.00000 0.00000 0.00000 +16 +time= 348.000 (fs) Energy= -92.24364 (Hartree) Temperature= 1179.619 (Given Temp.= 751.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10598 3.59533 3.53140 -0.03484 -0.04992 0.04177 1028.10260 -515.11783 30.58711 -0.00621 0.00000 0.00000 0.00000 + C 0.98598 4.39372 4.47190 -0.00265 0.02334 0.00736 -4.64780 829.21894 -215.38061 0.00594 0.00000 0.00000 0.00000 + C 0.14065 1.72288 1.81203 -0.05747 0.00691 -0.02368 153.10370 -511.03201 -183.10560 -0.00217 0.00000 0.00000 0.00000 + C 1.03800 2.59458 2.75500 -0.07454 0.02928 -0.02246 217.03282 -238.94163 -813.58899 0.00819 0.00000 0.00000 0.00000 + C 1.89761 -0.10459 1.88537 -0.07174 0.02666 -0.07061 1302.62765 -215.02218 1259.49137 -0.01019 0.00000 0.00000 0.00000 + C 2.64806 0.88914 2.67501 0.11125 -0.02953 -0.00220 -2210.73505 1116.59709 -1037.43349 -0.00212 0.00000 0.00000 0.00000 + C 1.83878 1.66023 3.61929 0.00310 0.06941 -0.05180 956.63053 -142.40123 -511.97596 0.00961 0.00000 0.00000 0.00000 + C 2.70486 2.58890 4.41582 0.04800 0.01427 0.07047 -7.94372 1438.92148 -554.72446 -0.01048 0.00000 0.00000 0.00000 + C 1.66899 1.90202 -0.00180 0.07409 -0.07363 0.04164 -287.44153 702.85053 1916.30393 0.00695 0.00000 0.00000 0.00000 + C 2.67126 2.69072 0.89897 -0.01780 0.06035 -0.00840 839.52323 387.06045 -15.27052 0.01347 0.00000 0.00000 0.00000 + C 1.66057 3.56448 1.80868 0.05997 -0.00242 -0.07268 -29.42396 -857.45661 478.57616 -0.00254 0.00000 0.00000 0.00000 + C 2.50189 4.55661 2.56692 0.04874 -0.02039 0.04572 -589.33447 -1346.03927 -470.26951 -0.01467 0.00000 0.00000 0.00000 + C 3.56255 1.84284 1.76991 -0.02533 -0.01193 -0.02887 -632.66220 -1423.50069 995.22124 -0.00301 0.00000 0.00000 0.00000 + C 4.39585 2.72613 2.72018 -0.02208 0.00270 -0.04179 487.07133 1519.70398 40.64573 0.01586 0.00000 0.00000 0.00000 + C 3.39680 0.02218 -0.06799 0.01723 0.03610 -0.01057 417.81482 -267.70569 950.17572 -0.00179 0.00000 0.00000 0.00000 + C 4.38216 0.95482 0.73933 -0.05661 -0.08269 0.12676 -1639.71795 -477.13534 -1869.25211 -0.00685 0.00000 0.00000 0.00000 +16 +time= 349.000 (fs) Energy= -92.23675 (Hartree) Temperature= 1111.733 (Given Temp.= 750.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11495 3.58804 3.53345 -0.04191 -0.03738 0.03244 896.58876 -729.12679 204.61049 -0.01081 0.00000 0.00000 0.00000 + C 0.98583 4.40309 4.47002 0.00063 0.01318 0.01392 -15.56575 937.43190 -187.68540 0.00843 0.00000 0.00000 0.00000 + C 0.13981 1.71799 1.80919 -0.06025 0.00925 -0.02412 -83.89278 -488.47166 -284.19432 -0.00242 0.00000 0.00000 0.00000 + C 1.03710 2.59338 2.74582 -0.06915 0.02227 -0.01405 -90.17713 -119.80282 -917.69761 0.00914 0.00000 0.00000 0.00000 + C 1.90783 -0.10566 1.89518 -0.08481 0.03292 -0.08462 1021.07157 -106.47244 981.72814 -0.01018 0.00000 0.00000 0.00000 + C 2.63030 0.89923 2.66441 0.13620 -0.04076 0.01198 -1776.12832 1008.51711 -1060.12989 0.00337 0.00000 0.00000 0.00000 + C 1.84860 1.66168 3.61194 -0.02307 0.07310 -0.04335 982.03256 144.96908 -734.28079 0.00759 0.00000 0.00000 0.00000 + C 2.70678 2.60407 4.41313 0.05156 -0.00221 0.07515 191.88920 1517.26459 -268.82320 -0.01062 0.00000 0.00000 0.00000 + C 1.66917 1.90608 0.01934 0.07084 -0.06647 0.01797 17.31284 405.92899 2114.14593 0.00699 0.00000 0.00000 0.00000 + C 2.67902 2.69716 0.89846 -0.01713 0.04905 0.00206 776.46493 643.56728 -50.61009 0.01468 0.00000 0.00000 0.00000 + C 1.66277 3.55570 1.81050 0.05606 0.00033 -0.08089 219.91136 -878.22269 182.15377 -0.00048 0.00000 0.00000 0.00000 + C 2.49795 4.54213 2.56405 0.04847 -0.00819 0.05473 -393.96038 -1447.87909 -286.26546 -0.01753 0.00000 0.00000 0.00000 + C 3.55509 1.82793 1.77879 -0.02348 0.00660 -0.04200 -746.02922 -1491.11925 887.74008 -0.00324 0.00000 0.00000 0.00000 + C 4.39987 2.74164 2.71885 -0.02151 -0.02097 -0.02727 401.65268 1550.93724 -132.87924 0.01230 0.00000 0.00000 0.00000 + C 3.40175 0.02098 -0.05881 0.01077 0.03966 -0.02652 495.07972 -120.54241 918.26230 0.00338 0.00000 0.00000 0.00000 + C 4.36320 0.94655 0.72567 -0.03388 -0.07209 0.13519 -1896.25006 -826.97904 -1366.07471 -0.01060 0.00000 0.00000 0.00000 +16 +time= 350.000 (fs) Energy= -92.23162 (Hartree) Temperature= 1055.087 (Given Temp.= 749.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12227 3.57912 3.53686 -0.04637 -0.02383 0.02342 732.58334 -892.26681 341.64346 -0.01470 0.00000 0.00000 0.00000 + C 0.98570 4.41312 4.46870 0.00266 0.00133 0.01963 -12.94408 1003.18825 -132.08929 0.01076 0.00000 0.00000 0.00000 + C 0.13646 1.71344 1.80531 -0.06168 0.01225 -0.02268 -335.15289 -455.05764 -387.81259 -0.00214 0.00000 0.00000 0.00000 + C 1.03332 2.59310 2.73596 -0.06176 0.01544 -0.00741 -378.51516 -28.12658 -986.57504 0.00904 0.00000 0.00000 0.00000 + C 1.91463 -0.10536 1.90159 -0.09302 0.03905 -0.09465 680.09892 29.64132 640.76858 -0.01026 0.00000 0.00000 0.00000 + C 2.61801 0.90773 2.65419 0.15265 -0.04989 0.02448 -1229.62628 850.81414 -1022.36883 0.00896 0.00000 0.00000 0.00000 + C 1.85757 1.66619 3.60271 -0.04778 0.07295 -0.03228 897.30071 450.95179 -922.93544 0.00588 0.00000 0.00000 0.00000 + C 2.71087 2.61933 4.41353 0.05090 -0.01823 0.07547 408.59382 1525.56025 40.47225 -0.01017 0.00000 0.00000 0.00000 + C 1.67229 1.90743 0.04146 0.06509 -0.05596 -0.00715 312.19924 134.57818 2212.43318 0.00639 0.00000 0.00000 0.00000 + C 2.68617 2.70571 0.89803 -0.01649 0.03491 0.01178 714.11926 855.17937 -42.79200 0.01544 0.00000 0.00000 0.00000 + C 1.66732 3.54684 1.80898 0.04975 0.00427 -0.08486 455.64388 -886.27414 -152.27071 0.00165 0.00000 0.00000 0.00000 + C 2.49598 4.52716 2.56343 0.04805 0.00321 0.06109 -196.68180 -1497.71883 -62.09812 -0.01991 0.00000 0.00000 0.00000 + C 3.54657 1.81313 1.78602 -0.01969 0.02352 -0.05243 -851.85554 -1479.97284 722.90351 -0.00366 0.00000 0.00000 0.00000 + C 4.40304 2.75646 2.71637 -0.01951 -0.04357 -0.01229 316.88768 1481.61917 -247.92873 0.00843 0.00000 0.00000 0.00000 + C 3.40721 0.02141 -0.05062 0.00370 0.03962 -0.04059 545.59192 43.44361 818.13635 0.00759 0.00000 0.00000 0.00000 + C 4.34261 0.93519 0.71747 -0.00697 -0.05695 0.13891 -2058.24302 -1135.55923 -819.48660 -0.01330 0.00000 0.00000 0.00000 +16 +time= 351.000 (fs) Energy= -92.22934 (Hartree) Temperature= 1024.791 (Given Temp.= 748.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12775 3.56912 3.54128 -0.04818 -0.00961 0.01476 547.21257 -999.54979 442.19270 -0.01772 0.00000 0.00000 0.00000 + C 0.98568 4.42332 4.46818 0.00322 -0.01161 0.02433 -1.90983 1019.05948 -51.93761 0.01273 0.00000 0.00000 0.00000 + C 0.13051 1.70936 1.80045 -0.06169 0.01587 -0.01925 -594.58260 -408.12305 -485.94367 -0.00149 0.00000 0.00000 0.00000 + C 1.02693 2.59347 2.72568 -0.05303 0.00934 -0.00313 -638.70833 36.23878 -1027.16905 0.00810 0.00000 0.00000 0.00000 + C 1.91763 -0.10343 1.90413 -0.09591 0.04544 -0.10027 300.42715 192.68056 253.67497 -0.01010 0.00000 0.00000 0.00000 + C 2.61193 0.91426 2.64488 0.15927 -0.05720 0.03557 -607.31809 652.35223 -930.81524 0.01393 0.00000 0.00000 0.00000 + C 1.86465 1.67378 3.59205 -0.06765 0.06929 -0.02045 707.70487 758.95114 -1066.23411 0.00465 0.00000 0.00000 0.00000 + C 2.71711 2.63398 4.41708 0.04599 -0.03290 0.07137 624.21568 1465.25554 354.31458 -0.00955 0.00000 0.00000 0.00000 + C 1.67815 1.90647 0.06351 0.05818 -0.04356 -0.03181 585.81740 -96.11994 2204.32024 0.00517 0.00000 0.00000 0.00000 + C 2.69269 2.71580 0.89809 -0.01622 0.01870 0.01975 652.71964 1009.07964 5.61020 0.01609 0.00000 0.00000 0.00000 + C 1.67399 3.53807 1.80391 0.04121 0.00947 -0.08393 666.94438 -876.72739 -506.43669 0.00367 0.00000 0.00000 0.00000 + C 2.49600 4.51217 2.56534 0.04716 0.01341 0.06444 1.15313 -1498.57778 190.98886 -0.02187 0.00000 0.00000 0.00000 + C 3.53715 1.79917 1.79114 -0.01380 0.03800 -0.05933 -941.90090 -1396.28114 512.04696 -0.00378 0.00000 0.00000 0.00000 + C 4.40543 2.76961 2.71335 -0.01672 -0.06332 0.00141 239.03762 1315.59959 -301.52141 0.00436 0.00000 0.00000 0.00000 + C 3.41287 0.02350 -0.04405 -0.00376 0.03566 -0.05194 566.43052 208.97531 657.38405 0.01123 0.00000 0.00000 0.00000 + C 4.32154 0.92136 0.71497 0.02152 -0.03864 0.13880 -2107.24322 -1382.81317 -250.47479 -0.01539 0.00000 0.00000 0.00000 +16 +time= 352.000 (fs) Energy= -92.23078 (Hartree) Temperature= 1035.490 (Given Temp.= 747.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.13127 3.55864 3.54636 -0.04750 0.00486 0.00639 351.93660 -1047.52939 507.15126 -0.01984 0.00000 0.00000 0.00000 + C 0.98579 4.43312 4.46867 0.00242 -0.02477 0.02780 11.55501 979.97308 48.57831 0.01394 0.00000 0.00000 0.00000 + C 0.12196 1.70591 1.79475 -0.06000 0.01970 -0.01383 -855.70213 -345.26081 -570.09838 -0.00063 0.00000 0.00000 0.00000 + C 1.01829 2.59422 2.71519 -0.04358 0.00419 -0.00135 -864.23330 75.75130 -1048.99079 0.00659 0.00000 0.00000 0.00000 + C 1.91668 -0.09960 1.90252 -0.09361 0.05195 -0.10109 -95.15350 383.41581 -160.59264 -0.00958 0.00000 0.00000 0.00000 + C 2.61242 0.91847 2.63697 0.15549 -0.06259 0.04557 48.92396 420.84091 -791.13385 0.01773 0.00000 0.00000 0.00000 + C 1.86898 1.68432 3.58045 -0.08045 0.06212 -0.00911 432.93467 1053.54134 -1160.30020 0.00370 0.00000 0.00000 0.00000 + C 2.72531 2.64739 4.42361 0.03685 -0.04525 0.06286 820.58008 1341.57288 653.56976 -0.00881 0.00000 0.00000 0.00000 + C 1.68647 1.90369 0.08441 0.05112 -0.03074 -0.05436 832.47153 -277.36342 2090.93290 0.00372 0.00000 0.00000 0.00000 + C 2.69860 2.72676 0.89897 -0.01636 0.00124 0.02507 591.05476 1095.76609 87.60095 0.01667 0.00000 0.00000 0.00000 + C 1.68243 3.52962 1.79532 0.03056 0.01599 -0.07752 843.85610 -844.45612 -859.31274 0.00538 0.00000 0.00000 0.00000 + C 2.49797 4.49762 2.56994 0.04551 0.02211 0.06432 197.09681 -1455.23676 460.11400 -0.02339 0.00000 0.00000 0.00000 + C 3.52708 1.78667 1.79384 -0.00571 0.04944 -0.06251 -1007.11533 -1249.97423 269.95964 -0.00335 0.00000 0.00000 0.00000 + C 4.40714 2.78026 2.71037 -0.01337 -0.07877 0.01238 171.76265 1064.31981 -298.31520 0.00020 0.00000 0.00000 0.00000 + C 3.41843 0.02709 -0.03958 -0.01099 0.02797 -0.05956 555.74302 359.23391 447.21606 0.01445 0.00000 0.00000 0.00000 + C 4.30118 0.90582 0.71820 0.04923 -0.01847 0.13489 -2035.71093 -1554.59439 323.62093 -0.01677 0.00000 0.00000 0.00000 +16 +time= 353.000 (fs) Energy= -92.23623 (Hartree) Temperature= 1096.161 (Given Temp.= 746.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.13284 3.54830 3.55173 -0.04452 0.01897 -0.00161 157.46444 -1034.59773 537.31190 -0.02116 0.00000 0.00000 0.00000 + C 0.98601 4.44196 4.47031 0.00042 -0.03696 0.02969 21.78831 884.48487 164.28958 0.01408 0.00000 0.00000 0.00000 + C 0.11085 1.70325 1.78844 -0.05624 0.02318 -0.00652 -1110.69637 -265.72706 -631.56206 0.00029 0.00000 0.00000 0.00000 + C 1.00778 2.59516 2.70457 -0.03409 0.00009 -0.00164 -1051.14116 93.93479 -1062.07912 0.00497 0.00000 0.00000 0.00000 + C 1.91184 -0.09358 1.89671 -0.08646 0.05790 -0.09678 -484.16329 601.99686 -581.19301 -0.00871 0.00000 0.00000 0.00000 + C 2.61937 0.92011 2.63089 0.14158 -0.06588 0.05457 694.56944 164.39528 -607.71268 0.02016 0.00000 0.00000 0.00000 + C 1.87000 1.69751 3.56839 -0.08518 0.05152 0.00128 102.33486 1319.11336 -1206.39700 0.00281 0.00000 0.00000 0.00000 + C 2.73511 2.65903 4.43280 0.02374 -0.05426 0.05010 979.47333 1163.67696 919.10067 -0.00799 0.00000 0.00000 0.00000 + C 1.69698 1.89963 0.10322 0.04433 -0.01883 -0.07339 1050.62985 -406.62431 1880.33923 0.00230 0.00000 0.00000 0.00000 + C 2.70388 2.73785 0.90089 -0.01680 -0.01662 0.02692 527.49605 1109.01612 192.27175 0.01717 0.00000 0.00000 0.00000 + C 1.69220 3.52179 1.78345 0.01803 0.02352 -0.06547 976.78066 -783.88780 -1187.10570 0.00628 0.00000 0.00000 0.00000 + C 2.50184 4.48388 2.57725 0.04281 0.02915 0.06070 387.44118 -1373.64227 730.31643 -0.02408 0.00000 0.00000 0.00000 + C 3.51670 1.77613 1.79396 0.00435 0.05772 -0.06176 -1037.92617 -1053.52689 12.52843 -0.00234 0.00000 0.00000 0.00000 + C 4.40832 2.78771 2.70788 -0.00962 -0.08932 0.01961 117.63435 745.37731 -249.06516 -0.00384 0.00000 0.00000 0.00000 + C 3.42357 0.03188 -0.03755 -0.01688 0.01727 -0.06236 514.21350 478.11107 203.29624 0.01701 0.00000 0.00000 0.00000 + C 4.28272 0.88940 0.72706 0.07415 0.00214 0.12656 -1845.89897 -1642.10054 885.66049 -0.01697 0.00000 0.00000 0.00000 +16 +time= 354.000 (fs) Energy= -92.24504 (Hartree) Temperature= 1204.609 (Given Temp.= 745.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.13258 3.53868 3.55707 -0.03954 0.03206 -0.00920 -26.13867 -961.56075 533.63647 -0.02181 0.00000 0.00000 0.00000 + C 0.98625 4.44932 4.47320 -0.00247 -0.04679 0.02952 23.73672 736.22632 288.32362 0.01307 0.00000 0.00000 0.00000 + C 0.09735 1.70154 1.78181 -0.05003 0.02565 0.00242 -1349.91197 -170.96522 -662.04398 0.00115 0.00000 0.00000 0.00000 + C 0.99580 2.59611 2.69383 -0.02512 -0.00292 -0.00342 -1198.18695 94.93885 -1074.71965 0.00369 0.00000 0.00000 0.00000 + C 1.90339 -0.08512 1.88685 -0.07493 0.06191 -0.08703 -845.18197 845.48681 -985.60381 -0.00762 0.00000 0.00000 0.00000 + C 2.63222 0.91903 2.62704 0.11873 -0.06638 0.06194 1285.46317 -107.74393 -384.80719 0.02127 0.00000 0.00000 0.00000 + C 1.86750 1.71291 3.55631 -0.08201 0.03750 0.01092 -250.17307 1540.09975 -1207.70481 0.00196 0.00000 0.00000 0.00000 + C 2.74594 2.66848 4.44412 0.00684 -0.05904 0.03342 1083.39612 945.24789 1131.90958 -0.00694 0.00000 0.00000 0.00000 + C 1.70938 1.89476 0.11908 0.03764 -0.00889 -0.08790 1240.32698 -486.80615 1586.45688 0.00098 0.00000 0.00000 0.00000 + C 2.70849 2.74831 0.90394 -0.01709 -0.03399 0.02473 460.83727 1046.34534 304.95638 0.01751 0.00000 0.00000 0.00000 + C 1.70277 3.51488 1.76880 0.00401 0.03162 -0.04809 1057.02205 -690.61103 -1465.05066 0.00610 0.00000 0.00000 0.00000 + C 2.50751 4.47128 2.58711 0.03871 0.03468 0.05350 567.18418 -1260.25458 986.01806 -0.02372 0.00000 0.00000 0.00000 + C 3.50644 1.76793 1.79153 0.01585 0.06263 -0.05679 -1025.49949 -819.93067 -243.43614 -0.00058 0.00000 0.00000 0.00000 + C 4.40911 2.79150 2.70619 -0.00557 -0.09465 0.02245 78.50852 379.26526 -169.09079 -0.00774 0.00000 0.00000 0.00000 + C 3.42804 0.03740 -0.03809 -0.01991 0.00467 -0.05928 447.17313 552.44511 -54.11471 0.01871 0.00000 0.00000 0.00000 + C 4.26724 0.87298 0.74121 0.09475 0.02207 0.11261 -1548.55602 -1642.18300 1415.27073 -0.01602 0.00000 0.00000 0.00000 +16 +time= 355.000 (fs) Energy= -92.25548 (Hartree) Temperature= 1343.444 (Given Temp.= 744.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.13068 3.53036 3.56204 -0.03305 0.04315 -0.01608 -189.95968 -832.05216 497.38419 -0.02193 0.00000 0.00000 0.00000 + C 0.98638 4.45477 4.47731 -0.00594 -0.05277 0.02673 13.63156 544.91098 411.62451 0.01070 0.00000 0.00000 0.00000 + C 0.08173 1.70089 1.77527 -0.04111 0.02640 0.01258 -1561.63960 -65.36618 -654.19524 0.00197 0.00000 0.00000 0.00000 + C 0.98273 2.59694 2.68290 -0.01711 -0.00477 -0.00597 -1306.20392 83.11135 -1092.43710 0.00304 0.00000 0.00000 0.00000 + C 1.89180 -0.07408 1.87336 -0.05958 0.06231 -0.07171 -1158.30193 1104.70781 -1349.31019 -0.00613 0.00000 0.00000 0.00000 + C 2.65004 0.91520 2.62575 0.08885 -0.06324 0.06666 1781.55501 -383.05948 -129.51963 0.02127 0.00000 0.00000 0.00000 + C 1.86160 1.72991 3.54464 -0.07194 0.02070 0.02035 -590.61331 1700.55910 -1166.50028 0.00063 0.00000 0.00000 0.00000 + C 2.75710 2.67552 4.45686 -0.01332 -0.05906 0.01325 1115.42071 703.90322 1274.17824 -0.00551 0.00000 0.00000 0.00000 + C 1.72339 1.88951 0.13136 0.03056 -0.00169 -0.09722 1400.41224 -525.29286 1227.80607 -0.00007 0.00000 0.00000 0.00000 + C 2.71240 2.75740 0.90802 -0.01682 -0.04992 0.01830 391.63241 909.06492 408.43876 0.01738 0.00000 0.00000 0.00000 + C 1.71354 3.50926 1.75211 -0.01076 0.03957 -0.02628 1077.23538 -562.02841 -1669.09351 0.00527 0.00000 0.00000 0.00000 + C 2.51481 4.46007 2.59922 0.03303 0.03907 0.04302 729.45308 -1120.88985 1210.95471 -0.02240 0.00000 0.00000 0.00000 + C 3.49681 1.76230 1.78673 0.02818 0.06395 -0.04722 -963.26906 -563.35616 -479.40138 0.00195 0.00000 0.00000 0.00000 + C 4.40966 2.79139 2.70542 -0.00142 -0.09475 0.02065 55.73077 -11.48471 -76.62232 -0.01153 0.00000 0.00000 0.00000 + C 3.43170 0.04314 -0.04108 -0.01846 -0.00848 -0.04951 366.24266 573.62802 -299.75540 0.01955 0.00000 0.00000 0.00000 + C 4.25563 0.85741 0.76008 0.10950 0.04001 0.09223 -1161.32633 -1556.35558 1886.44857 -0.01420 0.00000 0.00000 0.00000 +16 +time= 356.000 (fs) Energy= -92.26502 (Hartree) Temperature= 1481.125 (Given Temp.= 743.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12741 3.52382 3.56635 -0.02544 0.05132 -0.02192 -326.92530 -654.20883 431.21639 -0.02188 0.00000 0.00000 0.00000 + C 0.98627 4.45804 4.48254 -0.00983 -0.05366 0.02090 -11.09355 326.85481 522.45819 0.00718 0.00000 0.00000 0.00000 + C 0.06441 1.70133 1.76925 -0.02952 0.02473 0.02347 -1732.72489 43.66983 -602.47871 0.00286 0.00000 0.00000 0.00000 + C 0.96895 2.59758 2.67173 -0.01033 -0.00537 -0.00855 -1377.89688 63.30339 -1117.70946 0.00323 0.00000 0.00000 0.00000 + C 1.87775 -0.06045 1.85690 -0.04124 0.05767 -0.05121 -1405.57244 1362.92206 -1646.62397 -0.00384 0.00000 0.00000 0.00000 + C 2.67154 0.90875 2.62721 0.05422 -0.05563 0.06752 2149.92771 -644.93233 146.13581 0.02031 0.00000 0.00000 0.00000 + C 1.85271 1.74779 3.53381 -0.05669 0.00216 0.02989 -888.65406 1787.05000 -1082.95177 -0.00137 0.00000 0.00000 0.00000 + C 2.76770 2.68012 4.47016 -0.03598 -0.05411 -0.00929 1060.84382 459.94316 1329.80141 -0.00399 0.00000 0.00000 0.00000 + C 1.73866 1.88418 0.13963 0.02252 0.00242 -0.10130 1527.46834 -532.71757 826.49506 -0.00086 0.00000 0.00000 0.00000 + C 2.71562 2.76443 0.91287 -0.01570 -0.06314 0.00784 322.14815 703.01211 484.42020 0.01694 0.00000 0.00000 0.00000 + C 1.72387 3.50527 1.73432 -0.02561 0.04656 -0.00145 1033.23046 -398.83655 -1778.68942 0.00364 0.00000 0.00000 0.00000 + C 2.52347 4.45047 2.61311 0.02570 0.04273 0.02967 866.32430 -960.08022 1389.63150 -0.02024 0.00000 0.00000 0.00000 + C 3.48834 1.75931 1.77998 0.04049 0.06147 -0.03283 -847.45546 -299.32032 -674.91859 0.00507 0.00000 0.00000 0.00000 + C 4.41016 2.78735 2.70551 0.00246 -0.08988 0.01447 49.74715 -403.48811 8.78937 -0.01502 0.00000 0.00000 0.00000 + C 3.43460 0.04852 -0.04613 -0.01158 -0.02117 -0.03293 289.95310 538.76733 -504.63709 0.01961 0.00000 0.00000 0.00000 + C 4.24853 0.84349 0.78277 0.11737 0.05451 0.06556 -709.32045 -1391.93875 2269.06109 -0.01165 0.00000 0.00000 0.00000 +16 +time= 357.000 (fs) Energy= -92.27098 (Hartree) Temperature= 1578.704 (Given Temp.= 742.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12310 3.51941 3.56975 -0.01714 0.05561 -0.02618 -431.26786 -440.66197 339.56214 -0.02192 0.00000 0.00000 0.00000 + C 0.98575 4.45908 4.48861 -0.01419 -0.04879 0.01172 -51.86819 104.24478 607.31013 0.00355 0.00000 0.00000 0.00000 + C 0.04591 1.70278 1.76421 -0.01580 0.02054 0.03427 -1849.98455 145.49506 -503.86613 0.00377 0.00000 0.00000 0.00000 + C 0.95479 2.59798 2.66023 -0.00487 -0.00466 -0.01055 -1416.91234 40.77626 -1149.84477 0.00402 0.00000 0.00000 0.00000 + C 1.86203 -0.04448 1.83836 -0.02062 0.04685 -0.02632 -1572.10814 1597.06204 -1853.39497 -0.00109 0.00000 0.00000 0.00000 + C 2.69521 0.90002 2.63145 0.01759 -0.04332 0.06380 2367.56517 -872.96983 424.54202 0.01860 0.00000 0.00000 0.00000 + C 1.84151 1.76569 3.52425 -0.03819 -0.01672 0.03958 -1120.45580 1790.79593 -956.47330 -0.00353 0.00000 0.00000 0.00000 + C 2.77680 2.68247 4.48304 -0.05974 -0.04465 -0.03301 909.11775 235.09293 1287.74474 -0.00291 0.00000 0.00000 0.00000 + C 1.75482 1.87897 0.14368 0.01333 0.00354 -0.10033 1615.96374 -521.41142 405.98733 -0.00165 0.00000 0.00000 0.00000 + C 2.71819 2.76883 0.91802 -0.01375 -0.07246 -0.00568 256.19312 440.21243 515.47611 0.01615 0.00000 0.00000 0.00000 + C 1.73312 3.50321 1.71653 -0.03930 0.05149 0.02432 924.40460 -205.66088 -1779.64557 0.00134 0.00000 0.00000 0.00000 + C 2.53317 4.44266 2.62819 0.01683 0.04608 0.01422 969.78766 -781.12752 1508.28276 -0.01761 0.00000 0.00000 0.00000 + C 3.48155 1.75886 1.77190 0.05191 0.05498 -0.01390 -678.13033 -44.83541 -808.55345 0.00849 0.00000 0.00000 0.00000 + C 4.41076 2.77962 2.70620 0.00565 -0.08053 0.00476 59.53447 -773.59195 68.56222 -0.01779 0.00000 0.00000 0.00000 + C 3.43701 0.05302 -0.05252 0.00045 -0.03291 -0.01070 241.12604 449.70936 -639.14278 0.01924 0.00000 0.00000 0.00000 + C 4.24630 0.83186 0.80810 0.11847 0.06548 0.03368 -222.96533 -1163.12981 2533.45350 -0.00866 0.00000 0.00000 0.00000 +16 +time= 358.000 (fs) Energy= -92.27149 (Hartree) Temperature= 1602.161 (Given Temp.= 741.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11810 3.51733 3.57204 -0.00846 0.05547 -0.02847 -499.21798 -208.74425 229.53048 -0.02220 0.00000 0.00000 0.00000 + C 0.98465 4.45811 4.49513 -0.01927 -0.03831 -0.00053 -110.15926 -97.65385 651.67365 0.00047 0.00000 0.00000 0.00000 + C 0.02688 1.70507 1.76062 -0.00088 0.01417 0.04408 -1903.04083 229.04178 -359.22983 0.00431 0.00000 0.00000 0.00000 + C 0.94051 2.59820 2.64837 -0.00056 -0.00265 -0.01132 -1427.78539 21.18565 -1185.64757 0.00499 0.00000 0.00000 0.00000 + C 1.84556 -0.02668 1.81887 0.00140 0.02943 0.00169 -1646.85450 1779.43188 -1949.51252 0.00175 0.00000 0.00000 0.00000 + C 2.71945 0.88957 2.63830 -0.01833 -0.02663 0.05540 2424.22602 -1045.83798 684.72286 0.01673 0.00000 0.00000 0.00000 + C 1.82880 1.78279 3.51638 -0.01882 -0.03427 0.04899 -1270.59243 1709.90926 -786.95765 -0.00546 0.00000 0.00000 0.00000 + C 2.78336 2.68297 4.49447 -0.08258 -0.03180 -0.05589 656.74749 49.39956 1143.27353 -0.00189 0.00000 0.00000 0.00000 + C 1.77142 1.87393 0.14358 0.00310 0.00212 -0.09490 1660.05276 -503.50639 -10.06385 -0.00249 0.00000 0.00000 0.00000 + C 2.72016 2.77022 0.92291 -0.01138 -0.07672 -0.02074 197.68416 138.54858 488.74411 0.01472 0.00000 0.00000 0.00000 + C 1.74068 3.50329 1.69985 -0.05035 0.05336 0.04890 756.19400 7.74770 -1667.58717 -0.00094 0.00000 0.00000 0.00000 + C 2.54349 4.43680 2.64376 0.00702 0.04905 -0.00222 1032.56286 -586.19868 1556.98085 -0.01511 0.00000 0.00000 0.00000 + C 3.47696 1.76068 1.76329 0.06183 0.04459 0.00853 -459.89057 181.90613 -860.38575 0.01164 0.00000 0.00000 0.00000 + C 4.41158 2.76861 2.70708 0.00784 -0.06756 -0.00712 82.28040 -1100.47982 87.80526 -0.01954 0.00000 0.00000 0.00000 + C 3.43943 0.05613 -0.05931 0.01608 -0.04348 0.01471 241.22942 310.99321 -678.94213 0.01898 0.00000 0.00000 0.00000 + C 4.24897 0.82300 0.83466 0.11369 0.07358 -0.00126 266.56385 -885.74280 2655.59573 -0.00595 0.00000 0.00000 0.00000 +16 +time= 359.000 (fs) Energy= -92.26644 (Hartree) Temperature= 1537.647 (Given Temp.= 740.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11282 3.51754 3.57314 0.00023 0.05069 -0.02847 -528.86015 21.49851 110.04993 -0.02233 0.00000 0.00000 0.00000 + C 0.98277 4.45556 4.50155 -0.02509 -0.02313 -0.01507 -188.34325 -254.27832 642.69775 -0.00181 0.00000 0.00000 0.00000 + C 0.00801 1.70792 1.75888 0.01383 0.00664 0.05159 -1886.72309 284.83355 -174.12346 0.00433 0.00000 0.00000 0.00000 + C 0.92636 2.59829 2.63617 0.00292 0.00039 -0.01039 -1415.18146 9.98910 -1219.69232 0.00530 0.00000 0.00000 0.00000 + C 1.82932 -0.00787 1.79965 0.02385 0.00649 0.03098 -1623.88819 1881.68119 -1922.04412 0.00504 0.00000 0.00000 0.00000 + C 2.74269 0.87812 2.64735 -0.05122 -0.00663 0.04304 2323.27718 -1144.47766 905.40978 0.01457 0.00000 0.00000 0.00000 + C 1.81545 1.79830 3.51061 -0.00061 -0.04909 0.05734 -1334.72917 1550.90521 -577.16305 -0.00673 0.00000 0.00000 0.00000 + C 2.78646 2.68215 4.50349 -0.10246 -0.01714 -0.07602 310.12237 -82.00322 901.43379 -0.00063 0.00000 0.00000 0.00000 + C 1.78797 1.86903 0.13958 -0.00770 -0.00103 -0.08596 1655.27273 -489.56315 -400.24014 -0.00324 0.00000 0.00000 0.00000 + C 2.72165 2.76843 0.92689 -0.00931 -0.07525 -0.03551 148.73607 -178.52897 398.35959 0.01261 0.00000 0.00000 0.00000 + C 1.74609 3.50556 1.68536 -0.05726 0.05152 0.07034 541.07285 227.02012 -1448.92125 -0.00328 0.00000 0.00000 0.00000 + C 2.55400 4.43301 2.65908 -0.00276 0.05114 -0.01825 1050.52225 -378.40451 1531.52999 -0.01331 0.00000 0.00000 0.00000 + C 3.47495 1.76431 1.75513 0.06976 0.03094 0.03246 -200.86446 363.29856 -816.22267 0.01414 0.00000 0.00000 0.00000 + C 4.41271 2.75494 2.70765 0.00903 -0.05207 -0.01962 113.55834 -1366.88262 57.63746 -0.02030 0.00000 0.00000 0.00000 + C 3.44247 0.05742 -0.06542 0.03264 -0.05273 0.04011 304.76438 128.83011 -611.25791 0.01891 0.00000 0.00000 0.00000 + C 4.25628 0.81727 0.86088 0.10428 0.07963 -0.03624 731.26360 -573.91788 2622.54664 -0.00327 0.00000 0.00000 0.00000 +16 +time= 360.000 (fs) Energy= -92.25791 (Hartree) Temperature= 1401.581 (Given Temp.= 739.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10761 3.51983 3.57306 0.00854 0.04167 -0.02613 -520.48914 229.18360 -8.48824 -0.02176 0.00000 0.00000 0.00000 + C 0.97988 4.45211 4.50727 -0.03152 -0.00514 -0.03053 -288.73924 -345.74843 571.65646 -0.00336 0.00000 0.00000 0.00000 + C -0.01002 1.71100 1.75928 0.02672 -0.00065 0.05546 -1803.35846 307.97517 40.05471 0.00402 0.00000 0.00000 0.00000 + C 0.91252 2.59841 2.62372 0.00599 0.00427 -0.00747 -1383.25680 11.34245 -1245.23724 0.00488 0.00000 0.00000 0.00000 + C 1.81429 0.01095 1.78197 0.04505 -0.01968 0.05887 -1503.08541 1881.68907 -1767.83549 0.00797 0.00000 0.00000 0.00000 + C 2.76349 0.86656 2.65805 -0.07922 0.01477 0.02799 2080.20144 -1155.65508 1069.24309 0.01258 0.00000 0.00000 0.00000 + C 1.80227 1.81157 3.50727 0.01493 -0.06040 0.06368 -1318.45680 1327.40892 -333.69602 -0.00761 0.00000 0.00000 0.00000 + C 2.78531 2.68063 4.50925 -0.11733 -0.00279 -0.09143 -114.92217 -151.29648 576.55917 0.00074 0.00000 0.00000 0.00000 + C 1.80398 1.86417 0.13211 -0.01855 -0.00511 -0.07456 1600.28870 -486.96245 -747.56919 -0.00395 0.00000 0.00000 0.00000 + C 2.72273 2.76358 0.92936 -0.00810 -0.06819 -0.04806 108.36985 -485.01816 246.85483 0.01016 0.00000 0.00000 0.00000 + C 1.74907 3.50991 1.67396 -0.05889 0.04581 0.08707 298.31980 435.23703 -1139.77547 -0.00567 0.00000 0.00000 0.00000 + C 2.56424 4.43138 2.67343 -0.01125 0.05126 -0.03246 1024.33616 -163.21279 1434.92140 -0.01209 0.00000 0.00000 0.00000 + C 3.47583 1.76916 1.74842 0.07543 0.01544 0.05525 88.33600 485.10558 -671.51335 0.01576 0.00000 0.00000 0.00000 + C 4.41420 2.73933 2.70741 0.00941 -0.03511 -0.03103 149.00702 -1561.47509 -23.79542 -0.01973 0.00000 0.00000 0.00000 + C 3.44682 0.05652 -0.06980 0.04722 -0.05989 0.06230 434.43460 -89.57275 -438.06147 0.01864 0.00000 0.00000 0.00000 + C 4.26777 0.81488 0.88525 0.09161 0.08414 -0.06858 1149.01446 -239.00058 2436.68224 -0.00056 0.00000 0.00000 0.00000 +16 +time= 361.000 (fs) Energy= -92.24968 (Hartree) Temperature= 1238.918 (Given Temp.= 738.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10285 3.52379 3.57190 0.01575 0.02938 -0.02180 -476.60238 395.98751 -115.54589 -0.02024 0.00000 0.00000 0.00000 + C 0.97575 4.44850 4.51164 -0.03759 0.01323 -0.04497 -413.01011 -360.99865 436.62979 -0.00412 0.00000 0.00000 0.00000 + C -0.02665 1.71400 1.76194 0.03639 -0.00616 0.05439 -1663.00766 299.91746 266.61340 0.00342 0.00000 0.00000 0.00000 + C 0.89917 2.59869 2.61117 0.00910 0.00864 -0.00230 -1335.05494 28.54709 -1254.66664 0.00382 0.00000 0.00000 0.00000 + C 1.80136 0.02864 1.76700 0.06300 -0.04574 0.08220 -1292.72987 1768.73098 -1496.37589 0.01024 0.00000 0.00000 0.00000 + C 2.78069 0.85581 2.66970 -0.10144 0.03557 0.01199 1719.86355 -1075.44177 1165.60599 0.01046 0.00000 0.00000 0.00000 + C 1.78992 1.82214 3.50660 0.02690 -0.06806 0.06726 -1234.69961 1057.01441 -67.05611 -0.00795 0.00000 0.00000 0.00000 + C 2.77938 2.67903 4.51117 -0.12575 0.00938 -0.10047 -593.92013 -160.24308 191.80756 0.00214 0.00000 0.00000 0.00000 + C 1.81894 1.85917 0.12170 -0.02915 -0.00932 -0.06181 1496.88592 -499.66861 -1040.52748 -0.00454 0.00000 0.00000 0.00000 + C 2.72347 2.75602 0.92982 -0.00799 -0.05631 -0.05668 73.30518 -756.33728 45.52219 0.00756 0.00000 0.00000 0.00000 + C 1.74959 3.51607 1.66633 -0.05482 0.03671 0.09815 51.81167 615.45699 -763.44770 -0.00777 0.00000 0.00000 0.00000 + C 2.57385 4.43188 2.68620 -0.01705 0.04829 -0.04330 960.70458 49.59424 1277.24238 -0.01123 0.00000 0.00000 0.00000 + C 3.47979 1.77456 1.74408 0.07836 -0.00029 0.07423 396.02963 539.97468 -433.65285 0.01659 0.00000 0.00000 0.00000 + C 4.41605 2.72254 2.70591 0.00951 -0.01762 -0.03980 185.01314 -1678.78619 -150.66231 -0.01813 0.00000 0.00000 0.00000 + C 3.45302 0.05319 -0.07156 0.05724 -0.06404 0.07863 620.55001 -333.63598 -175.27396 0.01817 0.00000 0.00000 0.00000 + C 4.28282 0.81597 0.90639 0.07709 0.08703 -0.09557 1504.86099 109.88822 2113.78753 0.00160 0.00000 0.00000 0.00000 +16 +time= 362.000 (fs) Energy= -92.24599 (Hartree) Temperature= 1108.365 (Given Temp.= 737.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09882 3.52888 3.56988 0.02105 0.01534 -0.01622 -402.76056 508.44321 -202.59597 -0.01785 0.00000 0.00000 0.00000 + C 0.97016 4.44550 4.51408 -0.04180 0.02925 -0.05620 -558.80264 -300.02519 243.98632 -0.00419 0.00000 0.00000 0.00000 + C -0.04147 1.71669 1.76678 0.04181 -0.00872 0.04766 -1481.64911 268.70957 484.09344 0.00254 0.00000 0.00000 0.00000 + C 0.88646 2.59933 2.59878 0.01273 0.01329 0.00524 -1271.78797 63.20401 -1239.80341 0.00256 0.00000 0.00000 0.00000 + C 1.79126 0.04411 1.75570 0.07582 -0.06837 0.09855 -1009.58730 1546.96663 -1130.83521 0.01187 0.00000 0.00000 0.00000 + C 2.79340 0.84672 2.68162 -0.11700 0.05378 -0.00324 1271.29954 -909.12199 1192.04331 0.00817 0.00000 0.00000 0.00000 + C 1.77892 1.82972 3.50870 0.03497 -0.07225 0.06730 -1100.52117 757.67297 209.60046 -0.00777 0.00000 0.00000 0.00000 + C 2.76840 2.67784 4.50894 -0.12669 0.01795 -0.10206 -1097.15330 -118.90966 -223.32731 0.00331 0.00000 0.00000 0.00000 + C 1.83243 1.85389 0.10897 -0.03936 -0.01301 -0.04871 1348.60347 -528.32496 -1273.47742 -0.00513 0.00000 0.00000 0.00000 + C 2.72386 2.74629 0.92794 -0.00847 -0.04134 -0.06021 39.28122 -972.42296 -187.44959 0.00524 0.00000 0.00000 0.00000 + C 1.74785 3.52361 1.66286 -0.04557 0.02538 0.10322 -173.53664 753.65122 -346.82474 -0.00952 0.00000 0.00000 0.00000 + C 2.58257 4.43434 2.69695 -0.01929 0.04132 -0.04998 872.37905 246.18647 1075.15721 -0.01011 0.00000 0.00000 0.00000 + C 3.48688 1.77984 1.74287 0.07790 -0.01436 0.08710 709.29714 528.15681 -121.32904 0.01667 0.00000 0.00000 0.00000 + C 4.41826 2.70535 2.70280 0.01009 -0.00070 -0.04490 220.47964 -1718.56443 -310.73691 -0.01603 0.00000 0.00000 0.00000 + C 3.46145 0.04729 -0.07006 0.06104 -0.06414 0.08741 843.01141 -589.54089 150.05545 0.01693 0.00000 0.00000 0.00000 + C 4.30073 0.82061 0.92320 0.06203 0.08757 -0.11509 1791.44723 463.91920 1681.44340 0.00329 0.00000 0.00000 0.00000 +16 +time= 363.000 (fs) Energy= -92.24984 (Hartree) Temperature= 1060.221 (Given Temp.= 736.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09574 3.53448 3.56723 0.02350 0.00129 -0.01045 -307.93999 560.21244 -264.63615 -0.01474 0.00000 0.00000 0.00000 + C 0.96299 4.44375 4.51417 -0.04249 0.04063 -0.06226 -717.81670 -174.28668 8.96002 -0.00377 0.00000 0.00000 0.00000 + C -0.05426 1.71896 1.77347 0.04266 -0.00792 0.03538 -1279.11368 227.10527 668.87037 0.00176 0.00000 0.00000 0.00000 + C 0.87453 2.60049 2.58686 0.01705 0.01781 0.01509 -1192.65870 115.98538 -1192.14576 0.00135 0.00000 0.00000 0.00000 + C 1.78449 0.05645 1.74866 0.08161 -0.08473 0.10627 -677.90259 1234.36014 -703.76269 0.01241 0.00000 0.00000 0.00000 + C 2.80106 0.84002 2.69316 -0.12524 0.06765 -0.01602 766.02309 -670.15782 1153.64298 0.00581 0.00000 0.00000 0.00000 + C 1.76958 1.83418 3.51350 0.03907 -0.07328 0.06322 -934.04119 445.84860 480.53511 -0.00721 0.00000 0.00000 0.00000 + C 2.75248 2.67741 4.50258 -0.11975 0.02229 -0.09569 -1592.05804 -43.22569 -636.10573 0.00420 0.00000 0.00000 0.00000 + C 1.84402 1.84818 0.09451 -0.04904 -0.01568 -0.03596 1159.27473 -570.64252 -1445.81536 -0.00569 0.00000 0.00000 0.00000 + C 2.72390 2.73508 0.92364 -0.00879 -0.02511 -0.05815 3.96877 -1121.27954 -429.76133 0.00335 0.00000 0.00000 0.00000 + C 1.74429 3.53202 1.66369 -0.03254 0.01339 0.10236 -356.12451 841.31903 82.78382 -0.01090 0.00000 0.00000 0.00000 + C 2.59033 4.43844 2.70543 -0.01771 0.03008 -0.05228 775.24809 409.76563 848.02170 -0.00843 0.00000 0.00000 0.00000 + C 3.49702 1.78442 1.74524 0.07325 -0.02544 0.09216 1013.16765 458.00420 237.59404 0.01605 0.00000 0.00000 0.00000 + C 4.42083 2.68850 2.69792 0.01187 0.01494 -0.04549 257.29840 -1685.38754 -487.82770 -0.01346 0.00000 0.00000 0.00000 + C 3.47220 0.03889 -0.06501 0.05828 -0.05950 0.08790 1075.11970 -839.71758 504.48741 0.01459 0.00000 0.00000 0.00000 + C 4.32081 0.82873 0.93495 0.04725 0.08487 -0.12607 2007.55496 812.09669 1175.15926 0.00467 0.00000 0.00000 0.00000 +16 +time= 364.000 (fs) Energy= -92.26176 (Hartree) Temperature= 1115.918 (Given Temp.= 735.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09369 3.54000 3.56422 0.02239 -0.01118 -0.00559 -204.64169 552.48986 -301.36494 -0.01110 0.00000 0.00000 0.00000 + C 0.95424 4.44371 4.51171 -0.03849 0.04594 -0.06191 -874.98767 -4.59441 -245.76112 -0.00316 0.00000 0.00000 0.00000 + C -0.06502 1.72085 1.78146 0.03951 -0.00417 0.01856 -1075.50879 189.25982 798.34128 0.00127 0.00000 0.00000 0.00000 + C 0.86357 2.60234 2.57582 0.02191 0.02179 0.02663 -1095.69282 185.82937 -1103.45170 0.00031 0.00000 0.00000 0.00000 + C 1.78120 0.06505 1.74612 0.07909 -0.09289 0.10455 -328.70441 859.72577 -253.44105 0.01158 0.00000 0.00000 0.00000 + C 2.80343 0.83623 2.70378 -0.12586 0.07608 -0.02538 236.97782 -378.77502 1062.04570 0.00345 0.00000 0.00000 0.00000 + C 1.76205 1.83554 3.52078 0.03944 -0.07149 0.05445 -752.92971 135.87031 728.06200 -0.00648 0.00000 0.00000 0.00000 + C 2.73203 2.67790 4.49245 -0.10539 0.02263 -0.08173 -2045.24148 48.53830 -1012.84320 0.00511 0.00000 0.00000 0.00000 + C 1.85335 1.84196 0.07891 -0.05791 -0.01704 -0.02414 932.84585 -622.14032 -1560.05466 -0.00579 0.00000 0.00000 0.00000 + C 2.72358 2.72309 0.91707 -0.00819 -0.00956 -0.05070 -31.79067 -1198.85087 -657.73581 0.00157 0.00000 0.00000 0.00000 + C 1.73949 3.54078 1.66868 -0.01751 0.00226 0.09589 -480.79606 876.65998 499.32785 -0.01154 0.00000 0.00000 0.00000 + C 2.59718 4.44367 2.71158 -0.01286 0.01517 -0.05062 685.56555 523.10103 615.10579 -0.00618 0.00000 0.00000 0.00000 + C 3.50991 1.78786 1.75133 0.06391 -0.03277 0.08864 1289.89878 343.33353 608.92137 0.01476 0.00000 0.00000 0.00000 + C 4.42383 2.67264 2.69129 0.01542 0.02871 -0.04127 300.24099 -1586.49276 -662.74179 -0.01065 0.00000 0.00000 0.00000 + C 3.48510 0.02825 -0.05649 0.04990 -0.05027 0.08057 1289.26331 -1064.24335 852.39633 0.01111 0.00000 0.00000 0.00000 + C 4.34236 0.84014 0.94129 0.03339 0.07808 -0.12791 2155.50099 1140.28877 633.19394 0.00573 0.00000 0.00000 0.00000 +16 +time= 365.000 (fs) Energy= -92.27944 (Hartree) Temperature= 1258.060 (Given Temp.= 734.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09261 3.54493 3.56105 0.01744 -0.02079 -0.00241 -107.88523 493.02871 -316.84321 -0.00730 0.00000 0.00000 0.00000 + C 0.94413 4.44553 4.50678 -0.02990 0.04535 -0.05521 -1010.49609 182.81371 -492.61049 -0.00260 0.00000 0.00000 0.00000 + C -0.07389 1.72252 1.79000 0.03351 0.00144 -0.00112 -887.56335 167.27795 854.63586 0.00090 0.00000 0.00000 0.00000 + C 0.85378 2.60504 2.56614 0.02682 0.02488 0.03891 -979.14304 269.96820 -967.76403 -0.00064 0.00000 0.00000 0.00000 + C 1.78123 0.06964 1.74792 0.06831 -0.09253 0.09406 2.64918 459.03067 179.72975 0.00960 0.00000 0.00000 0.00000 + C 2.80061 0.83564 2.71310 -0.11906 0.07857 -0.03065 -282.50288 -59.15557 932.43427 0.00119 0.00000 0.00000 0.00000 + C 1.75632 1.83394 3.53011 0.03658 -0.06703 0.04096 -573.16540 -159.75954 932.66485 -0.00572 0.00000 0.00000 0.00000 + C 2.70778 2.67929 4.47923 -0.08444 0.01976 -0.06130 -2425.42946 139.42855 -1321.90315 0.00613 0.00000 0.00000 0.00000 + C 1.86009 1.83519 0.06270 -0.06552 -0.01691 -0.01365 673.89553 -676.86894 -1620.56427 -0.00514 0.00000 0.00000 0.00000 + C 2.72294 2.71100 0.90858 -0.00630 0.00396 -0.03863 -64.15675 -1208.93890 -848.76244 -0.00033 0.00000 0.00000 0.00000 + C 1.73408 3.54943 1.67747 -0.00227 -0.00662 0.08437 -540.26454 864.18157 878.76665 -0.01125 0.00000 0.00000 0.00000 + C 2.60335 4.44939 2.71552 -0.00584 -0.00213 -0.04597 616.64266 571.95396 393.34586 -0.00344 0.00000 0.00000 0.00000 + C 3.52511 1.78986 1.76089 0.04994 -0.03632 0.07674 1519.75773 200.77707 956.04149 0.01305 0.00000 0.00000 0.00000 + C 4.42740 2.65833 2.68314 0.02086 0.04031 -0.03238 356.20894 -1430.82406 -815.12191 -0.00791 0.00000 0.00000 0.00000 + C 3.49972 0.01581 -0.04488 0.03771 -0.03739 0.06672 1461.89853 -1243.91824 1160.61794 0.00678 0.00000 0.00000 0.00000 + C 4.36476 0.85445 0.94224 0.02077 0.06662 -0.12063 2239.55419 1431.00488 95.33285 0.00667 0.00000 0.00000 0.00000 +16 +time= 366.000 (fs) Energy= -92.29849 (Hartree) Temperature= 1434.713 (Given Temp.= 733.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09228 3.54888 3.55787 0.00898 -0.02684 -0.00110 -33.51459 394.69565 -318.15153 -0.00364 0.00000 0.00000 0.00000 + C 0.93308 4.44916 4.49974 -0.01803 0.04002 -0.04360 -1105.01750 362.59319 -704.55409 -0.00245 0.00000 0.00000 0.00000 + C -0.08116 1.72421 1.79827 0.02600 0.00761 -0.02151 -726.71842 168.37743 827.20260 0.00070 0.00000 0.00000 0.00000 + C 0.84535 2.60868 2.55831 0.03101 0.02677 0.05076 -843.13167 363.93899 -783.06425 -0.00189 0.00000 0.00000 0.00000 + C 1.78404 0.07033 1.75351 0.05091 -0.08469 0.07667 281.56427 68.98867 558.64506 0.00724 0.00000 0.00000 0.00000 + C 2.79300 0.83826 2.72093 -0.10552 0.07512 -0.03180 -760.22815 262.61695 782.48671 -0.00087 0.00000 0.00000 0.00000 + C 1.75223 1.82965 3.54086 0.03110 -0.06003 0.02304 -408.25382 -429.21758 1074.80212 -0.00488 0.00000 0.00000 0.00000 + C 2.68073 2.68145 4.46386 -0.05847 0.01505 -0.03616 -2704.52958 216.01078 -1536.47734 0.00655 0.00000 0.00000 0.00000 + C 1.86398 1.82791 0.04637 -0.07120 -0.01539 -0.00467 388.91690 -727.99055 -1632.75980 -0.00367 0.00000 0.00000 0.00000 + C 2.72206 2.69940 0.89874 -0.00341 0.01469 -0.02340 -87.79098 -1160.70457 -983.56525 -0.00224 0.00000 0.00000 0.00000 + C 1.72874 3.55756 1.68946 0.01200 -0.01239 0.06853 -534.70639 813.72227 1199.41022 -0.01015 0.00000 0.00000 0.00000 + C 2.60911 4.45486 2.71747 0.00190 -0.02002 -0.03918 576.66909 547.64510 195.35373 -0.00041 0.00000 0.00000 0.00000 + C 3.54194 1.79033 1.77333 0.03211 -0.03649 0.05751 1683.10035 46.94540 1243.49045 0.01132 0.00000 0.00000 0.00000 + C 4.43172 2.64604 2.67389 0.02782 0.04960 -0.01932 432.09946 -1228.33791 -925.29858 -0.00566 0.00000 0.00000 0.00000 + C 3.51549 0.00218 -0.03086 0.02383 -0.02227 0.04817 1576.91459 -1363.41031 1401.73885 0.00246 0.00000 0.00000 0.00000 + C 4.38741 0.87109 0.93825 0.00938 0.05027 -0.10448 2264.62643 1664.12648 -399.25890 0.00759 0.00000 0.00000 0.00000 +16 +time= 367.000 (fs) Energy= -92.31406 (Hartree) Temperature= 1578.063 (Given Temp.= 732.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09232 3.55161 3.55474 -0.00196 -0.02931 -0.00108 4.47029 273.30665 -312.98738 -0.00047 0.00000 0.00000 0.00000 + C 0.92163 4.45430 4.49113 -0.00496 0.03177 -0.02917 -1144.96244 514.45628 -860.88148 -0.00274 0.00000 0.00000 0.00000 + C -0.08715 1.72615 1.80542 0.01828 0.01330 -0.04043 -598.67506 194.08255 714.97293 0.00055 0.00000 0.00000 0.00000 + C 0.83844 2.61330 2.55279 0.03375 0.02718 0.06078 -691.18199 461.82857 -552.74039 -0.00321 0.00000 0.00000 0.00000 + C 1.78885 0.06755 1.76205 0.02950 -0.07138 0.05506 480.86321 -278.23073 854.32023 0.00501 0.00000 0.00000 0.00000 + C 2.78134 0.84387 2.72723 -0.08643 0.06628 -0.02936 -1166.79334 560.42656 629.68789 -0.00280 0.00000 0.00000 0.00000 + C 1.74954 1.82304 3.55222 0.02401 -0.05044 0.00154 -268.98435 -661.10145 1136.61135 -0.00420 0.00000 0.00000 0.00000 + C 2.65212 2.68416 4.44749 -0.02961 0.00946 -0.00862 -2861.29504 270.57368 -1637.63318 0.00643 0.00000 0.00000 0.00000 + C 1.86486 1.82022 0.03035 -0.07412 -0.01276 0.00288 87.69816 -769.14526 -1602.77918 -0.00149 0.00000 0.00000 0.00000 + C 2.72108 2.68873 0.88825 -0.00029 0.02232 -0.00665 -98.63192 -1066.38311 -1049.28298 -0.00398 0.00000 0.00000 0.00000 + C 1.72404 3.56495 1.70389 0.02475 -0.01483 0.04938 -469.41573 738.64274 1442.75517 -0.00853 0.00000 0.00000 0.00000 + C 2.61479 4.45936 2.71777 0.00902 -0.03671 -0.03137 567.53994 449.46479 30.07044 0.00266 0.00000 0.00000 0.00000 + C 3.55958 1.78930 1.78773 0.01215 -0.03393 0.03285 1763.88980 -103.34030 1440.61020 0.00994 0.00000 0.00000 0.00000 + C 4.43705 2.63615 2.66413 0.03528 0.05637 -0.00317 532.85483 -989.81288 -976.14933 -0.00394 0.00000 0.00000 0.00000 + C 3.53176 -0.01196 -0.01530 0.01001 -0.00633 0.02704 1627.16537 -1413.56370 1556.09849 -0.00163 0.00000 0.00000 0.00000 + C 4.40976 0.88928 0.93012 -0.00112 0.02946 -0.08017 2235.45827 1818.79561 -812.67278 0.00839 0.00000 0.00000 0.00000 +16 +time= 368.000 (fs) Energy= -92.32251 (Hartree) Temperature= 1629.820 (Given Temp.= 731.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09229 3.55306 3.55167 -0.01404 -0.02842 -0.00146 -3.21762 144.84512 -306.71403 0.00206 0.00000 0.00000 0.00000 + C 0.91037 4.46057 4.48162 0.00718 0.02241 -0.01427 -1126.11791 626.16808 -950.34458 -0.00371 0.00000 0.00000 0.00000 + C -0.09218 1.72856 1.81069 0.01129 0.01786 -0.05602 -503.77178 241.50253 526.66473 0.00013 0.00000 0.00000 0.00000 + C 0.83313 2.61887 2.54992 0.03451 0.02588 0.06777 -530.26049 556.63919 -286.91600 -0.00421 0.00000 0.00000 0.00000 + C 1.79470 0.06195 1.77255 0.00712 -0.05482 0.03205 585.03923 -559.11505 1049.47005 0.00356 0.00000 0.00000 0.00000 + C 2.76655 0.85198 2.73212 -0.06347 0.05311 -0.02445 -1478.37070 810.83982 489.25109 -0.00445 0.00000 0.00000 0.00000 + C 1.74792 1.81460 3.56327 0.01649 -0.03823 -0.02207 -161.87844 -843.98798 1104.70696 -0.00328 0.00000 0.00000 0.00000 + C 2.62327 2.68715 4.43131 0.00015 0.00401 0.01884 -2884.86538 299.81209 -1617.38241 0.00549 0.00000 0.00000 0.00000 + C 1.86270 1.81227 0.01498 -0.07332 -0.00932 0.00927 -216.08950 -795.23265 -1536.95679 0.00121 0.00000 0.00000 0.00000 + C 2.72011 2.67933 0.87784 0.00224 0.02691 0.00965 -96.05706 -939.85235 -1040.86557 -0.00548 0.00000 0.00000 0.00000 + C 1.72052 3.57148 1.71984 0.03586 -0.01462 0.02832 -352.55482 653.35410 1595.00184 -0.00685 0.00000 0.00000 0.00000 + C 2.62064 4.46221 2.71679 0.01445 -0.05047 -0.02326 585.54221 284.97779 -98.33866 0.00597 0.00000 0.00000 0.00000 + C 3.57712 1.78692 1.80299 -0.00823 -0.02903 0.00525 1754.29911 -237.89422 1525.74052 0.00887 0.00000 0.00000 0.00000 + C 4.44363 2.62887 2.65457 0.04184 0.06027 0.01444 658.77553 -727.43813 -956.02009 -0.00258 0.00000 0.00000 0.00000 + C 3.54789 -0.02587 0.00083 -0.00224 0.00893 0.00569 1613.49368 -1391.79224 1613.75123 -0.00575 0.00000 0.00000 0.00000 + C 4.43132 0.90805 0.91901 -0.01135 0.00543 -0.04970 2156.03394 1877.17391 -1111.04829 0.00902 0.00000 0.00000 0.00000 +16 +time= 369.000 (fs) Energy= -92.32264 (Hartree) Temperature= 1562.822 (Given Temp.= 730.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09169 3.55330 3.54866 -0.02577 -0.02486 -0.00108 -59.66201 24.14415 -301.12299 0.00419 0.00000 0.00000 0.00000 + C 0.89983 4.46750 4.47190 0.01681 0.01309 -0.00084 -1054.23142 693.52543 -972.47040 -0.00528 0.00000 0.00000 0.00000 + C -0.09657 1.73161 1.81349 0.00569 0.02098 -0.06703 -438.64168 304.88517 279.58535 -0.00038 0.00000 0.00000 0.00000 + C 0.82944 2.62527 2.54990 0.03314 0.02276 0.07080 -369.91456 640.70959 -1.21712 -0.00520 0.00000 0.00000 0.00000 + C 1.80062 0.05435 1.78395 -0.01373 -0.03691 0.01016 592.30835 -760.43347 1139.99748 0.00308 0.00000 0.00000 0.00000 + C 2.74975 0.86193 2.73584 -0.03872 0.03692 -0.01853 -1679.81494 995.82707 371.63630 -0.00586 0.00000 0.00000 0.00000 + C 1.74704 1.80493 3.57301 0.00978 -0.02335 -0.04578 -88.52194 -967.30615 973.59894 -0.00154 0.00000 0.00000 0.00000 + C 2.59552 2.69020 4.41651 0.02806 -0.00062 0.04309 -2775.31465 304.81696 -1480.11568 0.00345 0.00000 0.00000 0.00000 + C 1.85765 1.80423 0.00056 -0.06826 -0.00549 0.01487 -505.01159 -803.10175 -1441.53330 0.00395 0.00000 0.00000 0.00000 + C 2.71929 2.67138 0.86822 0.00341 0.02871 0.02398 -82.97949 -795.29798 -962.57155 -0.00658 0.00000 0.00000 0.00000 + C 1.71858 3.57718 1.73634 0.04538 -0.01290 0.00704 -193.42369 569.46814 1649.86753 -0.00544 0.00000 0.00000 0.00000 + C 2.62687 4.46290 2.71490 0.01772 -0.05996 -0.01567 622.52787 69.54555 -189.02478 0.00945 0.00000 0.00000 0.00000 + C 3.59368 1.78345 1.81789 -0.02698 -0.02209 -0.02221 1655.27727 -346.67699 1489.60590 0.00748 0.00000 0.00000 0.00000 + C 4.45167 2.62432 2.64595 0.04593 0.06102 0.03134 804.10334 -455.51963 -861.47090 -0.00109 0.00000 0.00000 0.00000 + C 3.56333 -0.03891 0.01660 -0.01193 0.02247 -0.01375 1544.07074 -1303.16262 1576.10363 -0.01005 0.00000 0.00000 0.00000 + C 4.45161 0.92633 0.90630 -0.02187 -0.02003 -0.01613 2029.22840 1828.57652 -1270.86842 0.00982 0.00000 0.00000 0.00000 +16 +time= 370.000 (fs) Energy= -92.31581 (Hartree) Temperature= 1389.824 (Given Temp.= 729.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09008 3.55253 3.54573 -0.03592 -0.01928 0.00069 -161.20527 -77.46664 -293.12167 0.00606 0.00000 0.00000 0.00000 + C 0.89041 4.47468 4.46254 0.02316 0.00442 0.00992 -942.29124 717.95407 -935.78320 -0.00730 0.00000 0.00000 0.00000 + C -0.10054 1.73538 1.81345 0.00182 0.02270 -0.07281 -397.17133 377.30904 -3.43769 -0.00087 0.00000 0.00000 0.00000 + C 0.82723 2.63234 2.55276 0.02982 0.01803 0.06945 -220.10639 706.47325 285.44635 -0.00631 0.00000 0.00000 0.00000 + C 1.80575 0.04557 1.79529 -0.03108 -0.01892 -0.00890 512.61992 -878.42385 1134.03224 0.00353 0.00000 0.00000 0.00000 + C 2.73208 0.87298 2.73865 -0.01424 0.01927 -0.01312 -1766.91604 1104.28875 281.21448 -0.00730 0.00000 0.00000 0.00000 + C 1.74659 1.79471 3.58049 0.00478 -0.00605 -0.06730 -44.92427 -1021.84351 747.98922 0.00128 0.00000 0.00000 0.00000 + C 2.57005 2.69310 4.40407 0.05254 -0.00464 0.06207 -2546.80914 289.80122 -1244.61389 0.00102 0.00000 0.00000 0.00000 + C 1.85004 1.79631 -0.01266 -0.05878 -0.00157 0.02009 -760.24247 -792.11051 -1321.89131 0.00631 0.00000 0.00000 0.00000 + C 2.71863 2.66492 0.85996 0.00294 0.02807 0.03531 -65.41947 -646.14680 -825.81099 -0.00762 0.00000 0.00000 0.00000 + C 1.71857 3.58212 1.75244 0.05327 -0.01099 -0.01287 -1.34993 493.80251 1610.18466 -0.00403 0.00000 0.00000 0.00000 + C 2.63356 4.46114 2.71245 0.01880 -0.06442 -0.00918 668.91965 -176.06162 -244.75609 0.01286 0.00000 0.00000 0.00000 + C 3.60846 1.77924 1.83127 -0.04222 -0.01342 -0.04640 1478.03899 -421.74281 1338.12476 0.00566 0.00000 0.00000 0.00000 + C 4.46125 2.62242 2.63896 0.04608 0.05825 0.04561 957.22077 -189.56228 -699.08133 0.00092 0.00000 0.00000 0.00000 + C 3.57766 -0.05049 0.03115 -0.01906 0.03346 -0.02985 1432.37614 -1158.33404 1455.30201 -0.01502 0.00000 0.00000 0.00000 + C 4.47019 0.94305 0.89346 -0.03299 -0.04504 0.01739 1857.26011 1672.06322 -1283.79756 0.01080 0.00000 0.00000 0.00000 +16 +time= 371.000 (fs) Energy= -92.30509 (Hartree) Temperature= 1153.474 (Given Temp.= 728.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08709 3.55101 3.54295 -0.04367 -0.01234 0.00420 -299.03637 -151.95673 -277.40837 0.00769 0.00000 0.00000 0.00000 + C 0.88234 4.48172 4.45400 0.02605 -0.00348 0.01753 -806.77043 704.15816 -854.34367 -0.00923 0.00000 0.00000 0.00000 + C -0.10426 1.73991 1.81047 -0.00015 0.02323 -0.07336 -371.97899 452.44532 -297.71628 -0.00160 0.00000 0.00000 0.00000 + C 0.82634 2.63982 2.55829 0.02517 0.01218 0.06383 -89.53402 748.19254 553.61407 -0.00761 0.00000 0.00000 0.00000 + C 1.80939 0.03641 1.80576 -0.04407 -0.00168 -0.02432 364.59268 -916.10657 1047.91793 0.00442 0.00000 0.00000 0.00000 + C 2.71462 0.88431 2.74080 0.00825 0.00154 -0.00956 -1746.15440 1133.47351 215.71784 -0.00840 0.00000 0.00000 0.00000 + C 1.74636 1.78470 3.58491 0.00153 0.01278 -0.08420 -23.33335 -1001.14467 442.81741 0.00465 0.00000 0.00000 0.00000 + C 2.54783 2.69568 4.39468 0.07283 -0.00833 0.07497 -2221.61259 258.28251 -938.71542 -0.00148 0.00000 0.00000 0.00000 + C 1.84040 1.78868 -0.02448 -0.04528 0.00205 0.02520 -964.06168 -763.44463 -1182.29856 0.00821 0.00000 0.00000 0.00000 + C 2.71813 2.65988 0.85349 0.00102 0.02554 0.04336 -50.37399 -504.08974 -646.57731 -0.00864 0.00000 0.00000 0.00000 + C 1.72071 3.58639 1.76731 0.05916 -0.01002 -0.02986 214.36981 427.57351 1487.01533 -0.00248 0.00000 0.00000 0.00000 + C 2.64072 4.45685 2.70974 0.01801 -0.06381 -0.00423 715.64473 -428.71826 -271.07882 0.01595 0.00000 0.00000 0.00000 + C 3.62088 1.77466 1.84218 -0.05287 -0.00342 -0.06521 1242.30858 -457.32601 1091.37737 0.00369 0.00000 0.00000 0.00000 + C 4.47226 2.62297 2.63412 0.04131 0.05207 0.05584 1101.50852 54.36800 -483.81132 0.00337 0.00000 0.00000 0.00000 + C 3.59058 -0.06021 0.04385 -0.02387 0.04167 -0.04185 1292.31677 -971.84325 1270.30441 -0.02032 0.00000 0.00000 0.00000 + C 4.48661 0.95722 0.88189 -0.04434 -0.06792 0.04768 1642.11473 1416.13631 -1156.81462 0.01179 0.00000 0.00000 0.00000 +16 +time= 372.000 (fs) Energy= -92.29406 (Hartree) Temperature= 907.579 (Given Temp.= 727.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08248 3.54906 3.54048 -0.04865 -0.00467 0.00919 -461.44662 -194.83472 -247.66149 0.00910 0.00000 0.00000 0.00000 + C 0.87570 4.48830 4.44656 0.02588 -0.01071 0.02213 -664.18351 657.65597 -744.21327 -0.01050 0.00000 0.00000 0.00000 + C -0.10781 1.74516 1.80467 -0.00036 0.02273 -0.06915 -355.24194 525.41993 -580.33024 -0.00289 0.00000 0.00000 0.00000 + C 0.82650 2.64745 2.56615 0.01998 0.00586 0.05458 16.50269 762.92885 785.93987 -0.00881 0.00000 0.00000 0.00000 + C 1.81110 0.02760 1.81478 -0.05218 0.01432 -0.03575 170.02193 -880.73182 901.43765 0.00522 0.00000 0.00000 0.00000 + C 2.69830 0.89519 2.74248 0.02755 -0.01518 -0.00879 -1632.18925 1087.50055 167.15759 -0.00883 0.00000 0.00000 0.00000 + C 1.74620 1.77566 3.58574 -0.00082 0.03162 -0.09445 -15.85260 -903.44918 82.30784 0.00784 0.00000 0.00000 0.00000 + C 2.52959 2.69781 4.38875 0.08875 -0.01207 0.08162 -1824.90507 212.74055 -592.67728 -0.00336 0.00000 0.00000 0.00000 + C 1.82938 1.78148 -0.03474 -0.02878 0.00503 0.03040 -1102.34095 -720.04402 -1026.09215 0.00938 0.00000 0.00000 0.00000 + C 2.71769 2.65610 0.84908 -0.00190 0.02169 0.04809 -43.68698 -377.74114 -441.66513 -0.00950 0.00000 0.00000 0.00000 + C 1.72515 3.59007 1.78029 0.06267 -0.01081 -0.04291 443.69327 367.38364 1297.94901 -0.00096 0.00000 0.00000 0.00000 + C 2.64827 4.45019 2.70698 0.01587 -0.05856 -0.00102 755.68117 -666.73065 -275.70380 0.01856 0.00000 0.00000 0.00000 + C 3.63060 1.77016 1.84996 -0.05864 0.00733 -0.07757 971.77375 -450.08607 777.73418 0.00136 0.00000 0.00000 0.00000 + C 4.48444 2.62559 2.63176 0.03154 0.04293 0.06135 1217.90779 262.19047 -235.98691 0.00621 0.00000 0.00000 0.00000 + C 3.60194 -0.06780 0.05428 -0.02703 0.04742 -0.04976 1136.61231 -758.77598 1042.75164 -0.02561 0.00000 0.00000 0.00000 + C 4.50048 0.96798 0.87279 -0.05454 -0.08682 0.07194 1387.65400 1076.57363 -910.94753 0.01279 0.00000 0.00000 0.00000 +16 +time= 373.000 (fs) Energy= -92.28584 (Hartree) Temperature= 699.855 (Given Temp.= 726.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07612 3.54702 3.53849 -0.05078 0.00314 0.01502 -636.08966 -204.57306 -198.93958 0.01044 0.00000 0.00000 0.00000 + C 0.87041 4.49414 4.44036 0.02328 -0.01722 0.02413 -528.40716 583.58490 -619.98110 -0.01101 0.00000 0.00000 0.00000 + C -0.11121 1.75109 1.79635 0.00092 0.02131 -0.06082 -339.88174 592.56501 -832.31476 -0.00474 0.00000 0.00000 0.00000 + C 0.82747 2.65496 2.57585 0.01497 -0.00020 0.04253 96.55116 750.82640 969.51153 -0.00975 0.00000 0.00000 0.00000 + C 1.81061 0.01978 1.82193 -0.05549 0.02860 -0.04321 -48.48043 -781.70009 714.90682 0.00608 0.00000 0.00000 0.00000 + C 2.68386 0.90494 2.74371 0.04308 -0.02992 -0.01106 -1444.31958 975.24166 123.87535 -0.00890 0.00000 0.00000 0.00000 + C 1.74602 1.76833 3.58271 -0.00352 0.04839 -0.09652 -18.26042 -733.49573 -302.89757 0.01051 0.00000 0.00000 0.00000 + C 2.51578 2.69935 4.38640 0.10037 -0.01587 0.08233 -1380.92281 153.99665 -235.33385 -0.00453 0.00000 0.00000 0.00000 + C 1.81771 1.77482 -0.04329 -0.01060 0.00707 0.03553 -1166.76511 -666.02285 -855.25318 0.00975 0.00000 0.00000 0.00000 + C 2.71720 2.65338 0.84681 -0.00511 0.01714 0.04995 -49.13667 -272.51224 -226.76338 -0.01007 0.00000 0.00000 0.00000 + C 1.73191 3.59313 1.79093 0.06324 -0.01361 -0.05155 676.12930 306.48895 1063.93653 0.00061 0.00000 0.00000 0.00000 + C 2.65612 4.44147 2.70431 0.01315 -0.04955 0.00053 784.52961 -871.95614 -266.87111 0.02058 0.00000 0.00000 0.00000 + C 3.63749 1.76617 1.85424 -0.06020 0.01785 -0.08335 689.65795 -399.42917 428.11784 -0.00123 0.00000 0.00000 0.00000 + C 4.49732 2.62982 2.63199 0.01751 0.03180 0.06236 1288.37025 423.22393 22.79265 0.00899 0.00000 0.00000 0.00000 + C 3.61169 -0.07311 0.06221 -0.02919 0.05096 -0.05377 974.40675 -531.80921 793.01321 -0.03018 0.00000 0.00000 0.00000 + C 4.51151 0.97474 0.86701 -0.06197 -0.10000 0.08787 1102.61856 675.57100 -577.79940 0.01345 0.00000 0.00000 0.00000 +16 +time= 374.000 (fs) Energy= -92.28242 (Hartree) Temperature= 561.280 (Given Temp.= 725.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06800 3.54519 3.53720 -0.05014 0.01042 0.02091 -811.31831 -182.28599 -128.99388 0.01177 0.00000 0.00000 0.00000 + C 0.86632 4.49900 4.43542 0.01871 -0.02303 0.02402 -409.64586 486.80991 -493.55040 -0.01097 0.00000 0.00000 0.00000 + C -0.11441 1.75760 1.78596 0.00349 0.01898 -0.04933 -320.18939 650.93394 -1038.99058 -0.00684 0.00000 0.00000 0.00000 + C 0.82900 2.66211 2.58681 0.01072 -0.00530 0.02884 152.55775 714.98017 1095.94657 -0.01034 0.00000 0.00000 0.00000 + C 1.80791 0.01348 1.82700 -0.05439 0.04072 -0.04711 -270.19403 -629.65163 507.02003 0.00720 0.00000 0.00000 0.00000 + C 2.67183 0.91303 2.74445 0.05431 -0.04177 -0.01607 -1202.77362 808.89305 73.43779 -0.00889 0.00000 0.00000 0.00000 + C 1.74570 1.76329 3.57592 -0.00757 0.06108 -0.08971 -31.53710 -503.80786 -678.49006 0.01247 0.00000 0.00000 0.00000 + C 2.50667 2.70018 4.38748 0.10772 -0.01941 0.07771 -911.01439 82.73319 108.13145 -0.00527 0.00000 0.00000 0.00000 + C 1.80616 1.76876 -0.05001 0.00779 0.00805 0.04043 -1154.94297 -606.33082 -671.80656 0.00957 0.00000 0.00000 0.00000 + C 2.71652 2.65147 0.84666 -0.00810 0.01248 0.04929 -67.40325 -190.55246 -14.47783 -0.01018 0.00000 0.00000 0.00000 + C 1.74091 3.59550 1.79899 0.06068 -0.01829 -0.05579 899.99247 237.25111 806.07880 0.00211 0.00000 0.00000 0.00000 + C 2.66413 4.43116 2.70179 0.01036 -0.03775 0.00070 801.06585 -1031.25918 -252.26033 0.02180 0.00000 0.00000 0.00000 + C 3.64164 1.76308 1.85496 -0.05832 0.02710 -0.08301 414.42361 -308.67344 71.54372 -0.00376 0.00000 0.00000 0.00000 + C 4.51031 2.63514 2.63473 0.00078 0.01993 0.05930 1298.95203 531.86854 273.52881 0.01113 0.00000 0.00000 0.00000 + C 3.61980 -0.07612 0.06760 -0.03078 0.05250 -0.05436 811.08524 -301.14814 538.85154 -0.03314 0.00000 0.00000 0.00000 + C 4.51952 0.97714 0.86505 -0.06533 -0.10612 0.09406 800.94196 240.23960 -195.96906 0.01333 0.00000 0.00000 0.00000 +16 +time= 375.000 (fs) Energy= -92.28440 (Hartree) Temperature= 502.412 (Given Temp.= 724.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05824 3.54388 3.53681 -0.04688 0.01664 0.02610 -976.50133 -131.70130 -38.56235 0.01292 0.00000 0.00000 0.00000 + C 0.86316 4.50272 4.43168 0.01295 -0.02786 0.02232 -315.19543 371.46702 -373.79221 -0.01057 0.00000 0.00000 0.00000 + C -0.11733 1.76457 1.77405 0.00718 0.01566 -0.03545 -291.34610 697.74771 -1190.42136 -0.00879 0.00000 0.00000 0.00000 + C 0.83088 2.66872 2.59843 0.00733 -0.00894 0.01446 188.86650 660.79408 1162.06031 -0.01059 0.00000 0.00000 0.00000 + C 1.80313 0.00912 1.82993 -0.04946 0.05013 -0.04799 -477.44360 -436.08388 293.40953 0.00845 0.00000 0.00000 0.00000 + C 2.66255 0.91906 2.74450 0.06116 -0.04995 -0.02306 -928.01737 603.04528 5.16403 -0.00877 0.00000 0.00000 0.00000 + C 1.74509 1.76095 3.56583 -0.01289 0.06819 -0.07461 -60.63455 -233.79384 -1009.62129 0.01357 0.00000 0.00000 0.00000 + C 2.50233 2.70018 4.39165 0.11072 -0.02206 0.06856 -433.96994 0.61912 417.07625 -0.00567 0.00000 0.00000 0.00000 + C 1.79546 1.76330 -0.05479 0.02497 0.00777 0.04484 -1070.33846 -545.82851 -477.53737 0.00906 0.00000 0.00000 0.00000 + C 2.71556 2.65016 0.84852 -0.01057 0.00816 0.04649 -96.99105 -131.25849 185.32557 -0.00978 0.00000 0.00000 0.00000 + C 1.75195 3.59703 1.80443 0.05486 -0.02441 -0.05597 1103.70901 152.56433 543.65450 0.00356 0.00000 0.00000 0.00000 + C 2.67219 4.41979 2.69941 0.00787 -0.02405 -0.00020 806.08474 -1136.20552 -237.80178 0.02212 0.00000 0.00000 0.00000 + C 3.64324 1.76123 1.85229 -0.05404 0.03405 -0.07733 159.78057 -184.88679 -267.01965 -0.00597 0.00000 0.00000 0.00000 + C 4.52274 2.64102 2.63973 -0.01700 0.00876 0.05299 1242.34011 588.01035 500.51237 0.01239 0.00000 0.00000 0.00000 + C 3.62629 -0.07688 0.07054 -0.03196 0.05201 -0.05183 649.44382 -75.12743 294.52261 -0.03408 0.00000 0.00000 0.00000 + C 4.52452 0.97515 0.86698 -0.06418 -0.10467 0.09045 500.21309 -199.36211 193.03085 0.01214 0.00000 0.00000 0.00000 +16 +time= 376.000 (fs) Energy= -92.29100 (Hartree) Temperature= 514.527 (Given Temp.= 723.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04702 3.54329 3.53750 -0.04117 0.02120 0.02987 -1122.00211 -58.39127 68.71423 0.01366 0.00000 0.00000 0.00000 + C 0.86068 4.50514 4.42902 0.00653 -0.03143 0.01956 -248.69779 242.30172 -266.70197 -0.00986 0.00000 0.00000 0.00000 + C -0.11982 1.77187 1.76125 0.01193 0.01127 -0.02001 -249.21634 729.75989 -1280.05560 -0.01034 0.00000 0.00000 0.00000 + C 0.83298 2.67467 2.61011 0.00467 -0.01086 0.00019 209.97140 595.04414 1168.24192 -0.01035 0.00000 0.00000 0.00000 + C 1.79658 0.00699 1.83080 -0.04158 0.05617 -0.04630 -655.85739 -213.69884 86.28765 0.00955 0.00000 0.00000 0.00000 + C 2.65616 0.92280 2.74362 0.06345 -0.05378 -0.03095 -639.08029 374.18119 -88.20387 -0.00843 0.00000 0.00000 0.00000 + C 1.74399 1.76147 3.55317 -0.01842 0.06910 -0.05293 -110.00286 52.45685 -1265.63594 0.01369 0.00000 0.00000 0.00000 + C 2.50266 2.69930 4.39841 0.10923 -0.02303 0.05574 33.00871 -88.39573 675.43417 -0.00574 0.00000 0.00000 0.00000 + C 1.78625 1.75840 -0.05753 0.03973 0.00641 0.04845 -921.24692 -489.72233 -274.74532 0.00830 0.00000 0.00000 0.00000 + C 2.71420 2.64924 0.85217 -0.01241 0.00444 0.04188 -135.35130 -92.22834 364.91995 -0.00895 0.00000 0.00000 0.00000 + C 1.76470 3.59750 1.80736 0.04611 -0.03125 -0.05254 1275.71756 47.19377 293.05028 0.00496 0.00000 0.00000 0.00000 + C 2.68020 4.40797 2.69714 0.00573 -0.00923 -0.00181 801.58712 -1182.10884 -227.82688 0.02155 0.00000 0.00000 0.00000 + C 3.64258 1.76084 1.84661 -0.04807 0.03790 -0.06725 -65.83783 -38.80532 -567.47233 -0.00759 0.00000 0.00000 0.00000 + C 4.53391 2.64699 2.64666 -0.03396 -0.00052 0.04406 1117.69769 597.07073 692.19301 0.01267 0.00000 0.00000 0.00000 + C 3.63120 -0.07549 0.07126 -0.03261 0.04934 -0.04657 491.01721 138.60658 71.86946 -0.03297 0.00000 0.00000 0.00000 + C 4.52670 0.96901 0.87248 -0.05904 -0.09627 0.07834 218.29315 -613.26422 549.93122 0.00984 0.00000 0.00000 0.00000 +16 +time= 377.000 (fs) Energy= -92.30052 (Hartree) Temperature= 575.001 (Given Temp.= 722.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03463 3.54359 3.53936 -0.03340 0.02372 0.03184 -1239.04784 30.05528 186.52121 0.01387 0.00000 0.00000 0.00000 + C 0.85856 4.50619 4.42726 0.00015 -0.03348 0.01618 -211.35888 104.65205 -175.79161 -0.00891 0.00000 0.00000 0.00000 + C -0.12172 1.77931 1.74821 0.01777 0.00580 -0.00378 -190.02438 743.30803 -1304.46066 -0.01124 0.00000 0.00000 0.00000 + C 0.83518 2.67992 2.62129 0.00233 -0.01092 -0.01313 219.55264 525.04681 1117.60275 -0.00956 0.00000 0.00000 0.00000 + C 1.78862 0.00722 1.82975 -0.03152 0.05824 -0.04251 -795.12126 22.96389 -104.65871 0.01011 0.00000 0.00000 0.00000 + C 2.65262 0.92420 2.74152 0.06122 -0.05289 -0.03867 -354.36738 140.38466 -209.38595 -0.00773 0.00000 0.00000 0.00000 + C 1.74220 1.76477 3.53893 -0.02222 0.06391 -0.02738 -179.64581 329.69128 -1423.81205 0.01278 0.00000 0.00000 0.00000 + C 2.50739 2.69752 4.40712 0.10300 -0.02161 0.04022 473.19539 -177.48090 871.09676 -0.00539 0.00000 0.00000 0.00000 + C 1.77905 1.75398 -0.05820 0.05117 0.00421 0.05092 -720.04225 -442.08876 -66.66374 0.00731 0.00000 0.00000 0.00000 + C 2.71241 2.64854 0.85735 -0.01358 0.00145 0.03565 -179.59727 -70.08465 518.22691 -0.00785 0.00000 0.00000 0.00000 + C 1.77876 3.59669 1.80803 0.03493 -0.03798 -0.04610 1405.88705 -81.09924 67.75517 0.00630 0.00000 0.00000 0.00000 + C 2.68810 4.39630 2.69488 0.00392 0.00588 -0.00383 789.40424 -1167.19258 -225.02885 0.02008 0.00000 0.00000 0.00000 + C 3.64000 1.76201 1.83847 -0.04097 0.03820 -0.05375 -257.32266 116.27229 -814.31991 -0.00843 0.00000 0.00000 0.00000 + C 4.54322 2.65268 2.65505 -0.04878 -0.00716 0.03330 931.09123 568.78851 839.91918 0.01200 0.00000 0.00000 0.00000 + C 3.63458 -0.07217 0.07007 -0.03254 0.04448 -0.03897 337.49882 332.14496 -119.51806 -0.03008 0.00000 0.00000 0.00000 + C 4.52640 0.95926 0.88090 -0.05122 -0.08222 0.06003 -30.10163 -975.36163 842.51755 0.00673 0.00000 0.00000 0.00000 +16 +time= 378.000 (fs) Energy= -92.31086 (Hartree) Temperature= 654.613 (Given Temp.= 721.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02142 3.54484 3.54244 -0.02399 0.02396 0.03170 -1320.45320 124.77471 307.22548 0.01353 0.00000 0.00000 0.00000 + C 0.85655 4.50584 4.42623 -0.00567 -0.03376 0.01250 -201.64970 -35.22209 -102.72945 -0.00782 0.00000 0.00000 0.00000 + C -0.12282 1.78665 1.73558 0.02460 -0.00069 0.01253 -109.98280 734.62744 -1263.16937 -0.01133 0.00000 0.00000 0.00000 + C 0.83737 2.68450 2.63145 -0.00005 -0.00933 -0.02492 219.38255 458.20610 1016.00670 -0.00820 0.00000 0.00000 0.00000 + C 1.77974 0.00979 1.82703 -0.02018 0.05598 -0.03698 -888.20252 257.62150 -272.08837 0.00987 0.00000 0.00000 0.00000 + C 2.65170 0.92341 2.73796 0.05454 -0.04729 -0.04527 -91.43327 -79.56244 -356.70632 -0.00662 0.00000 0.00000 0.00000 + C 1.73958 1.77051 3.52421 -0.02267 0.05348 -0.00097 -261.80864 573.97626 -1472.79760 0.01078 0.00000 0.00000 0.00000 + C 2.51608 2.69495 4.41708 0.09209 -0.01721 0.02290 869.23370 -257.09233 995.99021 -0.00442 0.00000 0.00000 0.00000 + C 1.77423 1.74992 -0.05678 0.05871 0.00160 0.05187 -481.89366 -405.77756 142.18766 0.00624 0.00000 0.00000 0.00000 + C 2.71014 2.64793 0.86375 -0.01412 -0.00080 0.02810 -226.81233 -61.06878 639.92395 -0.00675 0.00000 0.00000 0.00000 + C 1.79362 3.59438 1.80682 0.02207 -0.04379 -0.03732 1486.13001 -231.09483 -121.63923 0.00739 0.00000 0.00000 0.00000 + C 2.69581 4.38537 2.69258 0.00223 0.02046 -0.00603 770.95751 -1092.68094 -230.76317 0.01758 0.00000 0.00000 0.00000 + C 3.63589 1.76467 1.82850 -0.03310 0.03500 -0.03790 -411.94946 265.83131 -996.41911 -0.00857 0.00000 0.00000 0.00000 + C 4.55016 2.65783 2.66444 -0.06029 -0.01095 0.02139 693.32453 515.23909 938.15386 0.01062 0.00000 0.00000 0.00000 + C 3.63649 -0.06719 0.06735 -0.03159 0.03734 -0.02958 191.18940 497.73070 -271.96111 -0.02590 0.00000 0.00000 0.00000 + C 4.52404 0.94660 0.89139 -0.04225 -0.06426 0.03825 -236.03211 -1265.50814 1048.78586 0.00360 0.00000 0.00000 0.00000 +16 +time= 379.000 (fs) Energy= -92.32002 (Hartree) Temperature= 724.996 (Given Temp.= 720.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00782 3.54700 3.54666 -0.01364 0.02204 0.02944 -1360.77481 216.38801 422.18174 0.01252 0.00000 0.00000 0.00000 + C 0.85439 4.50413 4.42575 -0.01044 -0.03216 0.00885 -215.98167 -170.23273 -47.79651 -0.00668 0.00000 0.00000 0.00000 + C -0.12288 1.79365 1.72400 0.03221 -0.00793 0.02822 -5.83072 700.30668 -1158.18175 -0.01069 0.00000 0.00000 0.00000 + C 0.83947 2.68851 2.64016 -0.00262 -0.00644 -0.03459 209.67445 400.81967 871.40113 -0.00647 0.00000 0.00000 0.00000 + C 1.77043 0.01452 1.82293 -0.00834 0.04943 -0.03014 -931.72172 473.05505 -410.04594 0.00870 0.00000 0.00000 0.00000 + C 2.65303 0.92074 2.73271 0.04399 -0.03740 -0.04988 133.04690 -267.36781 -524.57552 -0.00509 0.00000 0.00000 0.00000 + C 1.73616 1.77817 3.51007 -0.01899 0.03897 0.02364 -342.34220 765.71675 -1413.39882 0.00788 0.00000 0.00000 0.00000 + C 2.52812 2.69180 4.42753 0.07684 -0.00989 0.00473 1204.30984 -315.59598 1045.72114 -0.00270 0.00000 0.00000 0.00000 + C 1.77199 1.74610 -0.05332 0.06208 -0.00088 0.05094 -223.71272 -381.79094 345.83357 0.00515 0.00000 0.00000 0.00000 + C 2.70739 2.64731 0.87101 -0.01397 -0.00242 0.01957 -274.27734 -61.61245 725.99497 -0.00563 0.00000 0.00000 0.00000 + C 1.80874 3.59040 1.80414 0.00811 -0.04784 -0.02697 1511.37476 -398.24338 -267.44817 0.00783 0.00000 0.00000 0.00000 + C 2.70328 4.37575 2.69012 0.00058 0.03373 -0.00814 746.72106 -962.79984 -245.29647 0.01444 0.00000 0.00000 0.00000 + C 3.63060 1.76863 1.81743 -0.02470 0.02865 -0.02064 -528.20634 396.05656 -1106.95177 -0.00818 0.00000 0.00000 0.00000 + C 4.55435 2.66232 2.67428 -0.06786 -0.01212 0.00914 419.49522 448.83075 984.24250 0.00877 0.00000 0.00000 0.00000 + C 3.63704 -0.06092 0.06355 -0.02965 0.02829 -0.01905 55.09842 627.42437 -379.99732 -0.02115 0.00000 0.00000 0.00000 + C 4.52007 0.93189 0.90297 -0.03324 -0.04423 0.01551 -396.87313 -1470.95473 1158.31723 0.00129 0.00000 0.00000 0.00000 +16 +time= 380.000 (fs) Energy= -92.32661 (Hartree) Temperature= 764.660 (Given Temp.= 719.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00576 3.54997 3.55189 -0.00305 0.01829 0.02516 -1357.55123 296.29278 522.98576 0.01081 0.00000 0.00000 0.00000 + C 0.85190 4.50120 4.42565 -0.01375 -0.02876 0.00555 -249.00645 -292.96630 -10.09391 -0.00560 0.00000 0.00000 0.00000 + C -0.12163 1.80004 1.71405 0.04016 -0.01561 0.04264 124.63505 638.16267 -994.37226 -0.00945 0.00000 0.00000 0.00000 + C 0.84137 2.69208 2.64710 -0.00532 -0.00280 -0.04163 189.96387 357.59919 693.81699 -0.00474 0.00000 0.00000 0.00000 + C 1.76117 0.02105 1.81778 0.00328 0.03932 -0.02257 -925.50828 652.74958 -514.51635 0.00676 0.00000 0.00000 0.00000 + C 2.65608 0.91666 2.72567 0.03053 -0.02423 -0.05207 305.18527 -407.13199 -703.97973 -0.00329 0.00000 0.00000 0.00000 + C 1.73211 1.78707 3.49750 -0.01155 0.02199 0.04447 -404.53746 890.50519 -1257.15948 0.00471 0.00000 0.00000 0.00000 + C 2.54276 2.68838 4.43773 0.05803 -0.00021 -0.01327 1463.31230 -341.99436 1019.74260 -0.00030 0.00000 0.00000 0.00000 + C 1.77236 1.74241 -0.04795 0.06116 -0.00278 0.04788 36.96096 -368.90117 536.87786 0.00407 0.00000 0.00000 0.00000 + C 2.70420 2.64662 0.87875 -0.01312 -0.00365 0.01037 -319.10872 -68.71287 773.80908 -0.00439 0.00000 0.00000 0.00000 + C 1.82353 3.58465 1.80049 -0.00611 -0.04953 -0.01593 1479.13001 -574.59564 -365.21091 0.00761 0.00000 0.00000 0.00000 + C 2.71044 4.36790 2.68745 -0.00122 0.04504 -0.00988 716.85677 -784.88044 -267.84361 0.01089 0.00000 0.00000 0.00000 + C 3.62455 1.77358 1.80600 -0.01599 0.01973 -0.00311 -605.50821 494.97295 -1143.03713 -0.00739 0.00000 0.00000 0.00000 + C 4.55562 2.66612 2.68407 -0.07112 -0.01128 -0.00260 126.84868 380.54642 978.74855 0.00672 0.00000 0.00000 0.00000 + C 3.63637 -0.05377 0.05914 -0.02686 0.01781 -0.00816 -67.29571 714.95592 -440.88702 -0.01628 0.00000 0.00000 0.00000 + C 4.51493 0.91603 0.91468 -0.02478 -0.02357 -0.00618 -514.37685 -1586.60194 1171.11957 -0.00014 0.00000 0.00000 0.00000 +16 +time= 381.000 (fs) Energy= -92.33002 (Hartree) Temperature= 763.080 (Given Temp.= 718.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01887 3.55354 3.55791 0.00703 0.01332 0.01905 -1311.43081 357.57832 602.03712 0.00846 0.00000 0.00000 0.00000 + C 0.84896 4.49724 4.42578 -0.01532 -0.02382 0.00281 -293.95428 -396.62276 12.61735 -0.00462 0.00000 0.00000 0.00000 + C -0.11882 1.80551 1.70626 0.04765 -0.02284 0.05490 281.63724 547.56745 -779.14617 -0.00775 0.00000 0.00000 0.00000 + C 0.84297 2.69539 2.65205 -0.00772 0.00067 -0.04565 160.16989 330.89106 495.32016 -0.00335 0.00000 0.00000 0.00000 + C 1.75245 0.02889 1.81194 0.01401 0.02650 -0.01466 -872.38960 783.70737 -583.82054 0.00446 0.00000 0.00000 0.00000 + C 2.66024 0.91179 2.71683 0.01552 -0.00912 -0.05150 415.46651 -487.53224 -884.42852 -0.00138 0.00000 0.00000 0.00000 + C 1.72777 1.79648 3.48727 -0.00156 0.00414 0.06046 -433.88997 941.11186 -1023.22020 0.00195 0.00000 0.00000 0.00000 + C 2.55911 2.68510 4.44695 0.03692 0.01072 -0.03001 1634.87607 -328.05151 921.91787 0.00234 0.00000 0.00000 0.00000 + C 1.77519 1.73877 -0.04088 0.05633 -0.00371 0.04260 282.69249 -364.15721 707.25525 0.00288 0.00000 0.00000 0.00000 + C 2.70062 2.64582 0.88657 -0.01152 -0.00472 0.00109 -358.47739 -80.46412 782.22390 -0.00300 0.00000 0.00000 0.00000 + C 1.83743 3.57715 1.79635 -0.01998 -0.04834 -0.00497 1390.54981 -750.10279 -414.09321 0.00701 0.00000 0.00000 0.00000 + C 2.71725 4.36221 2.68448 -0.00313 0.05381 -0.01095 680.91715 -568.74596 -296.43376 0.00707 0.00000 0.00000 0.00000 + C 3.61811 1.77911 1.79494 -0.00737 0.00920 0.01354 -644.13679 553.48305 -1106.47962 -0.00629 0.00000 0.00000 0.00000 + C 4.55396 2.66931 2.69332 -0.07021 -0.00926 -0.01305 -166.40918 318.54929 925.85436 0.00475 0.00000 0.00000 0.00000 + C 3.63464 -0.04621 0.05459 -0.02341 0.00681 0.00217 -173.12261 756.24268 -455.04762 -0.01149 0.00000 0.00000 0.00000 + C 4.50900 0.89989 0.92564 -0.01700 -0.00368 -0.02520 -592.49852 -1613.45450 1095.44362 -0.00106 0.00000 0.00000 0.00000 +16 +time= 382.000 (fs) Energy= -92.33059 (Hartree) Temperature= 722.246 (Given Temp.= 717.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03114 3.55750 3.56444 0.01581 0.00779 0.01129 -1226.29706 396.08662 652.87319 0.00563 0.00000 0.00000 0.00000 + C 0.84552 4.49248 4.42601 -0.01492 -0.01772 0.00092 -343.26235 -475.72241 23.28812 -0.00372 0.00000 0.00000 0.00000 + C -0.11419 1.80983 1.70103 0.05368 -0.02889 0.06424 462.13582 431.55014 -523.50133 -0.00577 0.00000 0.00000 0.00000 + C 0.84419 2.69859 2.65494 -0.00936 0.00324 -0.04639 121.94097 319.37234 289.08031 -0.00244 0.00000 0.00000 0.00000 + C 1.74467 0.03746 1.80576 0.02313 0.01215 -0.00704 -778.04281 857.08673 -618.02256 0.00223 0.00000 0.00000 0.00000 + C 2.66484 0.90676 2.70628 0.00039 0.00638 -0.04804 460.19706 -503.26361 -1054.66049 0.00049 0.00000 0.00000 0.00000 + C 1.72356 1.80566 3.47992 0.00931 -0.01275 0.07106 -421.48862 917.23613 -734.56161 -0.00001 0.00000 0.00000 0.00000 + C 2.57624 2.68239 4.45455 0.01520 0.02133 -0.04425 1713.42721 -270.43120 760.49086 0.00466 0.00000 0.00000 0.00000 + C 1.78017 1.73514 -0.03239 0.04807 -0.00348 0.03513 498.27575 -363.31569 848.80344 0.00152 0.00000 0.00000 0.00000 + C 2.69672 2.64486 0.89409 -0.00896 -0.00582 -0.00781 -389.62586 -95.98494 752.62717 -0.00147 0.00000 0.00000 0.00000 + C 1.84993 3.56802 1.79219 -0.03305 -0.04396 0.00527 1249.49879 -913.09771 -416.42845 0.00624 0.00000 0.00000 0.00000 + C 2.72364 4.35895 2.68120 -0.00509 0.05958 -0.01115 638.73429 -326.39274 -328.07623 0.00310 0.00000 0.00000 0.00000 + C 3.61165 1.78478 1.78490 0.00076 -0.00199 0.02824 -646.14796 566.84293 -1003.97723 -0.00498 0.00000 0.00000 0.00000 + C 4.54952 2.67198 2.70165 -0.06549 -0.00690 -0.02153 -443.27742 267.37246 832.86780 0.00308 0.00000 0.00000 0.00000 + C 3.63203 -0.03869 0.05032 -0.01968 -0.00399 0.01103 -260.39531 751.13361 -426.76149 -0.00698 0.00000 0.00000 0.00000 + C 4.50265 0.88431 0.93510 -0.00973 0.01435 -0.04049 -635.67253 -1558.47266 945.95848 -0.00159 0.00000 0.00000 0.00000 +16 +time= 383.000 (fs) Energy= -92.32932 (Hartree) Temperature= 654.633 (Given Temp.= 716.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04223 3.56161 3.57114 0.02265 0.00237 0.00208 -1109.34219 410.65760 670.18904 0.00254 0.00000 0.00000 0.00000 + C 0.84164 4.48721 4.42627 -0.01250 -0.01110 0.00007 -388.78673 -526.66219 25.87348 -0.00273 0.00000 0.00000 0.00000 + C -0.10760 1.81279 1.69861 0.05724 -0.03278 0.06977 659.29289 296.21500 -241.11671 -0.00379 0.00000 0.00000 0.00000 + C 0.84498 2.70177 2.65583 -0.00968 0.00422 -0.04374 78.78388 318.84137 88.81693 -0.00188 0.00000 0.00000 0.00000 + C 1.73816 0.04615 1.79956 0.03013 -0.00242 -0.00038 -650.85841 869.37009 -619.90449 0.00022 0.00000 0.00000 0.00000 + C 2.66926 0.90220 2.69425 -0.01349 0.02080 -0.04166 441.86429 -455.53356 -1203.49771 0.00219 0.00000 0.00000 0.00000 + C 1.71990 1.81392 3.47577 0.01932 -0.02713 0.07626 -365.63283 826.16232 -415.49134 -0.00123 0.00000 0.00000 0.00000 + C 2.59325 2.68067 4.46004 -0.00512 0.02990 -0.05471 1700.82111 -172.29732 548.48010 0.00649 0.00000 0.00000 0.00000 + C 1.78688 1.73152 -0.02285 0.03710 -0.00211 0.02592 671.15694 -361.51718 954.08766 -0.00001 0.00000 0.00000 0.00000 + C 2.69263 2.64371 0.90098 -0.00548 -0.00714 -0.01569 -409.05440 -115.19977 688.38670 0.00017 0.00000 0.00000 0.00000 + C 1.86055 3.55751 1.78841 -0.04486 -0.03641 0.01414 1061.78752 -1051.26929 -377.22189 0.00528 0.00000 0.00000 0.00000 + C 2.72955 4.35823 2.67761 -0.00697 0.06209 -0.01016 590.50066 -71.09564 -359.12938 -0.00082 0.00000 0.00000 0.00000 + C 3.60549 1.79012 1.77643 0.00799 -0.01268 0.04009 -615.16801 534.44891 -846.46762 -0.00355 0.00000 0.00000 0.00000 + C 4.54263 2.67426 2.70875 -0.05753 -0.00483 -0.02766 -689.03335 228.07984 709.64987 0.00178 0.00000 0.00000 0.00000 + C 3.62875 -0.03167 0.04668 -0.01605 -0.01347 0.01754 -328.76422 702.69274 -363.82380 -0.00294 0.00000 0.00000 0.00000 + C 4.49617 0.86998 0.94251 -0.00271 0.02978 -0.05155 -647.56717 -1432.89290 741.16915 -0.00173 0.00000 0.00000 0.00000 +16 +time= 384.000 (fs) Energy= -92.32754 (Hartree) Temperature= 578.367 (Given Temp.= 715.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05193 3.56564 3.57764 0.02708 -0.00235 -0.00810 -970.10944 402.86309 649.77380 -0.00052 0.00000 0.00000 0.00000 + C 0.83741 4.48173 4.42652 -0.00806 -0.00447 0.00030 -422.68977 -548.75845 24.95732 -0.00152 0.00000 0.00000 0.00000 + C -0.09898 1.81430 1.69913 0.05734 -0.03369 0.07086 862.57757 151.12330 51.42561 -0.00190 0.00000 0.00000 0.00000 + C 0.84534 2.70500 2.65491 -0.00838 0.00307 -0.03779 36.22228 322.46360 -92.05956 -0.00163 0.00000 0.00000 0.00000 + C 1.73315 0.05438 1.79362 0.03457 -0.01613 0.00486 -501.02938 822.49761 -594.90207 -0.00141 0.00000 0.00000 0.00000 + C 2.67294 0.89868 2.68104 -0.02511 0.03290 -0.03262 368.30977 -351.61835 -1320.49270 0.00359 0.00000 0.00000 0.00000 + C 1.71718 1.82073 3.47487 0.02721 -0.03795 0.07621 -271.77344 681.17610 -89.22562 -0.00182 0.00000 0.00000 0.00000 + C 2.60932 2.68023 4.46307 -0.02235 0.03514 -0.06034 1607.11076 -43.69315 303.50712 0.00766 0.00000 0.00000 0.00000 + C 1.79481 1.72798 -0.01267 0.02435 0.00021 0.01533 792.42916 -354.31461 1017.92794 -0.00167 0.00000 0.00000 0.00000 + C 2.68850 2.64232 0.90693 -0.00108 -0.00870 -0.02207 -413.67028 -138.90209 595.30160 0.00188 0.00000 0.00000 0.00000 + C 1.86889 3.54597 1.78538 -0.05502 -0.02607 0.02112 834.70270 -1153.24746 -303.90781 0.00421 0.00000 0.00000 0.00000 + C 2.73491 4.36007 2.67376 -0.00870 0.06127 -0.00783 536.94247 183.40445 -384.90549 -0.00442 0.00000 0.00000 0.00000 + C 3.59993 1.79473 1.76995 0.01382 -0.02206 0.04838 -556.45924 460.43699 -648.03832 -0.00212 0.00000 0.00000 0.00000 + C 4.53371 2.67625 2.71442 -0.04711 -0.00362 -0.03136 -892.22205 198.96335 567.22099 0.00083 0.00000 0.00000 0.00000 + C 3.62495 -0.02548 0.04391 -0.01281 -0.02085 0.02116 -379.60218 618.28421 -277.31183 0.00057 0.00000 0.00000 0.00000 + C 4.48987 0.85747 0.94752 0.00431 0.04220 -0.05819 -630.73891 -1250.67860 500.72902 -0.00172 0.00000 0.00000 0.00000 +16 +time= 385.000 (fs) Energy= -92.32634 (Hartree) Temperature= 510.342 (Given Temp.= 714.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06013 3.56941 3.58353 0.02904 -0.00593 -0.01878 -819.52621 376.60586 589.56533 -0.00329 0.00000 0.00000 0.00000 + C 0.83304 4.47629 4.42677 -0.00188 0.00151 0.00170 -437.45331 -543.37178 25.14916 -0.00012 0.00000 0.00000 0.00000 + C -0.08839 1.81439 1.70249 0.05357 -0.03131 0.06722 1058.15365 8.66759 336.04705 -0.00017 0.00000 0.00000 0.00000 + C 0.84535 2.70821 2.65250 -0.00547 -0.00024 -0.02885 0.74826 321.52992 -241.09605 -0.00158 0.00000 0.00000 0.00000 + C 1.72975 0.06160 1.78812 0.03622 -0.02807 0.00822 -339.95876 722.73449 -550.04327 -0.00260 0.00000 0.00000 0.00000 + C 2.67545 0.89665 2.66708 -0.03384 0.04185 -0.02120 251.12199 -203.33977 -1396.68106 0.00465 0.00000 0.00000 0.00000 + C 1.71568 1.82572 3.47711 0.03223 -0.04462 0.07159 -150.19170 499.07777 223.02218 -0.00190 0.00000 0.00000 0.00000 + C 2.62381 2.68124 4.46354 -0.03548 0.03616 -0.06063 1448.70260 100.64436 46.49054 0.00802 0.00000 0.00000 0.00000 + C 1.80338 1.72460 -0.00230 0.01074 0.00323 0.00400 857.46406 -338.20869 1036.95834 -0.00340 0.00000 0.00000 0.00000 + C 2.68449 2.64064 0.91174 0.00394 -0.01042 -0.02651 -400.57996 -167.95346 480.83523 0.00363 0.00000 0.00000 0.00000 + C 1.87466 3.53388 1.78332 -0.06298 -0.01353 0.02584 576.73993 -1209.73830 -205.57413 0.00303 0.00000 0.00000 0.00000 + C 2.73970 4.36431 2.66976 -0.01022 0.05721 -0.00416 479.04220 423.88563 -400.31807 -0.00740 0.00000 0.00000 0.00000 + C 3.59516 1.79825 1.76571 0.01798 -0.02937 0.05283 -477.01966 351.95546 -424.82991 -0.00074 0.00000 0.00000 0.00000 + C 4.52326 2.67801 2.71858 -0.03501 -0.00331 -0.03271 -1045.18813 176.18370 416.34316 0.00012 0.00000 0.00000 0.00000 + C 3.62080 -0.02040 0.04211 -0.01015 -0.02547 0.02157 -415.40037 508.05799 -179.94022 0.00354 0.00000 0.00000 0.00000 + C 4.48400 0.84721 0.94996 0.01120 0.05125 -0.06053 -586.65458 -1026.73077 244.07174 -0.00179 0.00000 0.00000 0.00000 +16 +time= 386.000 (fs) Energy= -92.32631 (Hartree) Temperature= 460.956 (Given Temp.= 713.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06681 3.57278 3.58842 0.02878 -0.00827 -0.02933 -668.02663 337.31685 489.25429 -0.00564 0.00000 0.00000 0.00000 + C 0.82877 4.47115 4.42708 0.00571 0.00634 0.00407 -426.95566 -514.54257 31.11169 0.00147 0.00000 0.00000 0.00000 + C -0.07608 1.81321 1.70843 0.04609 -0.02579 0.05918 1231.34084 -118.20408 594.42619 0.00127 0.00000 0.00000 0.00000 + C 0.84513 2.71129 2.64902 -0.00131 -0.00531 -0.01741 -21.40838 307.52545 -347.83595 -0.00155 0.00000 0.00000 0.00000 + C 1.72796 0.06740 1.78318 0.03520 -0.03770 0.00955 -179.21686 579.49527 -493.92995 -0.00330 0.00000 0.00000 0.00000 + C 2.67649 0.89640 2.65283 -0.03949 0.04717 -0.00791 103.75712 -25.21308 -1424.72012 0.00530 0.00000 0.00000 0.00000 + C 1.71555 1.82870 3.48214 0.03431 -0.04717 0.06315 -13.44107 298.06511 503.79857 -0.00160 0.00000 0.00000 0.00000 + C 2.63626 2.68367 4.46153 -0.04407 0.03309 -0.05567 1245.17968 243.17333 -200.81713 0.00762 0.00000 0.00000 0.00000 + C 1.81204 1.72149 0.00780 -0.00276 0.00654 -0.00732 865.53334 -310.90080 1010.38403 -0.00515 0.00000 0.00000 0.00000 + C 2.68081 2.63861 0.91528 0.00931 -0.01196 -0.02877 -368.04486 -202.92260 353.73473 0.00535 0.00000 0.00000 0.00000 + C 1.87764 3.52173 1.78240 -0.06827 0.00016 0.02794 297.91244 -1214.26751 -92.33499 0.00175 0.00000 0.00000 0.00000 + C 2.74388 4.37069 2.66575 -0.01162 0.05030 0.00079 417.88680 638.28975 -400.52426 -0.00961 0.00000 0.00000 0.00000 + C 3.59131 1.80043 1.76377 0.02038 -0.03416 0.05332 -384.46145 218.74594 -193.26578 0.00058 0.00000 0.00000 0.00000 + C 4.51182 2.67957 2.72125 -0.02205 -0.00388 -0.03197 -1143.71204 155.77949 266.78929 -0.00042 0.00000 0.00000 0.00000 + C 3.61640 -0.01656 0.04126 -0.00812 -0.02704 0.01876 -439.31278 384.18206 -85.08182 0.00595 0.00000 0.00000 0.00000 + C 4.47883 0.83944 0.94985 0.01777 0.05680 -0.05889 -517.03049 -776.52260 -10.98879 -0.00203 0.00000 0.00000 0.00000 +16 +time= 387.000 (fs) Energy= -92.32746 (Hartree) Temperature= 432.192 (Given Temp.= 712.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07205 3.57568 3.59193 0.02686 -0.00934 -0.03900 -524.54604 290.49438 350.91520 -0.00757 0.00000 0.00000 0.00000 + C 0.82490 4.46647 4.42755 0.01401 0.00970 0.00697 -386.64830 -467.96160 46.46210 0.00316 0.00000 0.00000 0.00000 + C -0.06239 1.81103 1.71654 0.03574 -0.01793 0.04749 1368.65460 -217.70922 810.43363 0.00252 0.00000 0.00000 0.00000 + C 0.84488 2.71403 2.64498 0.00345 -0.01134 -0.00437 -25.80648 273.88231 -404.28680 -0.00130 0.00000 0.00000 0.00000 + C 1.72766 0.07144 1.77882 0.03183 -0.04462 0.00896 -29.36030 403.69112 -435.28781 -0.00354 0.00000 0.00000 0.00000 + C 2.67589 0.89807 2.63883 -0.04208 0.04873 0.00660 -60.35946 167.13497 -1399.40221 0.00550 0.00000 0.00000 0.00000 + C 1.71681 1.82965 3.48954 0.03375 -0.04596 0.05180 126.13175 95.20181 739.54611 -0.00107 0.00000 0.00000 0.00000 + C 2.64642 2.68735 4.45735 -0.04848 0.02658 -0.04619 1016.64232 367.67475 -418.16368 0.00643 0.00000 0.00000 0.00000 + C 1.82023 1.71877 0.01721 -0.01531 0.00983 -0.01799 819.63695 -271.69384 940.26355 -0.00683 0.00000 0.00000 0.00000 + C 2.67765 2.63618 0.91751 0.01437 -0.01294 -0.02870 -315.51127 -243.01569 223.11093 0.00693 0.00000 0.00000 0.00000 + C 1.87773 3.51009 1.78264 -0.07030 0.01399 0.02721 9.40047 -1164.62482 24.70521 0.00031 0.00000 0.00000 0.00000 + C 2.74742 4.37886 2.66194 -0.01311 0.04096 0.00672 354.05227 816.64572 -381.09064 -0.01104 0.00000 0.00000 0.00000 + C 3.58845 1.80115 1.76408 0.02110 -0.03620 0.05002 -286.43721 71.78393 30.65425 0.00187 0.00000 0.00000 0.00000 + C 4.49995 2.68091 2.72252 -0.00893 -0.00524 -0.02958 -1187.08512 134.04054 126.68040 -0.00086 0.00000 0.00000 0.00000 + C 3.61186 -0.01397 0.04120 -0.00651 -0.02559 0.01321 -454.53235 259.42721 -5.54119 0.00786 0.00000 0.00000 0.00000 + C 4.47459 0.83429 0.94736 0.02361 0.05891 -0.05375 -424.23184 -514.97158 -248.99905 -0.00236 0.00000 0.00000 0.00000 +16 +time= 388.000 (fs) Energy= -92.32935 (Hartree) Temperature= 419.247 (Given Temp.= 711.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07600 3.57810 3.59373 0.02389 -0.00945 -0.04706 -395.24711 241.43721 179.30039 -0.00914 0.00000 0.00000 0.00000 + C 0.82175 4.46236 4.42828 0.02240 0.01142 0.00999 -314.82820 -410.31503 73.05030 0.00480 0.00000 0.00000 0.00000 + C -0.04779 1.80821 1.72625 0.02363 -0.00886 0.03339 1460.34582 -281.80536 971.61323 0.00379 0.00000 0.00000 0.00000 + C 0.84477 2.71620 2.64092 0.00802 -0.01760 0.00939 -10.83139 217.39209 -406.13987 -0.00073 0.00000 0.00000 0.00000 + C 1.72867 0.07351 1.77500 0.02657 -0.04872 0.00684 100.84290 207.23633 -381.89715 -0.00336 0.00000 0.00000 0.00000 + C 2.67360 0.90165 2.62565 -0.04195 0.04658 0.02138 -228.63274 358.30951 -1318.08100 0.00514 0.00000 0.00000 0.00000 + C 1.71939 1.82871 3.49875 0.03111 -0.04161 0.03847 258.05293 -94.69753 920.94882 -0.00041 0.00000 0.00000 0.00000 + C 2.65423 2.69196 4.45146 -0.04929 0.01761 -0.03332 780.57944 461.24665 -589.01708 0.00453 0.00000 0.00000 0.00000 + C 1.82749 1.71656 0.02551 -0.02629 0.01283 -0.02739 725.70046 -221.17744 830.94477 -0.00828 0.00000 0.00000 0.00000 + C 2.67520 2.63332 0.91849 0.01864 -0.01299 -0.02649 -244.97884 -285.90189 98.22359 0.00825 0.00000 0.00000 0.00000 + C 1.87497 3.49946 1.78399 -0.06880 0.02701 0.02385 -275.96043 -1062.52080 134.22837 -0.00126 0.00000 0.00000 0.00000 + C 2.75030 4.38837 2.65855 -0.01475 0.02998 0.01312 287.13979 951.06132 -338.87129 -0.01182 0.00000 0.00000 0.00000 + C 3.58655 1.80038 1.76640 0.02042 -0.03551 0.04335 -189.77108 -77.64406 232.41153 0.00318 0.00000 0.00000 0.00000 + C 4.48818 2.68199 2.72254 0.00368 -0.00717 -0.02586 -1177.12097 107.68705 1.98123 -0.00129 0.00000 0.00000 0.00000 + C 3.60723 -0.01251 0.04169 -0.00509 -0.02134 0.00552 -463.25094 145.70613 48.37420 0.00936 0.00000 0.00000 0.00000 + C 4.47147 0.83173 0.94279 0.02814 0.05765 -0.04570 -312.03962 -256.01418 -457.07004 -0.00275 0.00000 0.00000 0.00000 +16 +time= 389.000 (fs) Energy= -92.33144 (Hartree) Temperature= 414.381 (Given Temp.= 710.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07884 3.58004 3.59354 0.02041 -0.00876 -0.05281 -283.56449 194.08009 -18.21146 -0.01044 0.00000 0.00000 0.00000 + C 0.81963 4.45888 4.42939 0.03003 0.01164 0.01246 -212.24411 -348.53527 110.95601 0.00627 0.00000 0.00000 0.00000 + C -0.03278 1.80514 1.73696 0.01088 0.00019 0.01826 1501.34009 -307.13645 1070.74173 0.00503 0.00000 0.00000 0.00000 + C 0.84499 2.71758 2.63739 0.01186 -0.02311 0.02283 22.03953 137.86221 -352.68274 0.00025 0.00000 0.00000 0.00000 + C 1.73072 0.07353 1.77161 0.02002 -0.05009 0.00380 204.77689 1.86647 -339.67396 -0.00286 0.00000 0.00000 0.00000 + C 2.66970 0.90699 2.61384 -0.03944 0.04101 0.03541 -390.33652 533.88249 -1181.73907 0.00431 0.00000 0.00000 0.00000 + C 1.72313 1.82611 3.50917 0.02701 -0.03490 0.02418 374.49002 -259.91988 1042.61198 0.00018 0.00000 0.00000 0.00000 + C 2.65974 2.69711 4.44444 -0.04727 0.00741 -0.01846 551.24865 515.43066 -701.94050 0.00224 0.00000 0.00000 0.00000 + C 1.83341 1.71495 0.03240 -0.03514 0.01545 -0.03507 591.70505 -160.80228 688.78610 -0.00928 0.00000 0.00000 0.00000 + C 2.67360 2.63004 0.91836 0.02155 -0.01186 -0.02246 -160.26077 -327.81114 -12.80527 0.00917 0.00000 0.00000 0.00000 + C 1.86953 3.49033 1.78625 -0.06365 0.03831 0.01818 -544.81131 -913.04060 226.10281 -0.00285 0.00000 0.00000 0.00000 + C 2.75246 4.39874 2.65582 -0.01674 0.01820 0.01937 216.45522 1037.05457 -272.81041 -0.01207 0.00000 0.00000 0.00000 + C 3.58555 1.79819 1.77040 0.01867 -0.03238 0.03399 -99.89693 -218.75124 399.68085 0.00449 0.00000 0.00000 0.00000 + C 4.47700 2.68273 2.72151 0.01524 -0.00945 -0.02125 -1118.11164 74.58233 -102.88988 -0.00183 0.00000 0.00000 0.00000 + C 3.60256 -0.01197 0.04238 -0.00357 -0.01485 -0.00349 -466.59198 53.70486 69.07121 0.01052 0.00000 0.00000 0.00000 + C 4.46960 0.83161 0.93654 0.03092 0.05326 -0.03538 -186.23770 -12.46681 -625.19740 -0.00313 0.00000 0.00000 0.00000 +16 +time= 390.000 (fs) Energy= -92.33332 (Hartree) Temperature= 410.648 (Given Temp.= 709.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08075 3.58155 3.59123 0.01702 -0.00761 -0.05561 -190.64802 151.48245 -231.83048 -0.01154 0.00000 0.00000 0.00000 + C 0.81880 4.45599 4.43096 0.03616 0.01048 0.01389 -82.84303 -288.70382 157.62134 0.00753 0.00000 0.00000 0.00000 + C -0.01787 1.80219 1.74802 -0.00151 0.00822 0.00347 1491.04693 -295.27433 1106.28515 0.00606 0.00000 0.00000 0.00000 + C 0.84568 2.71797 2.63492 0.01438 -0.02727 0.03500 69.17752 39.02118 -247.13574 0.00169 0.00000 0.00000 0.00000 + C 1.73350 0.07151 1.76849 0.01289 -0.04893 0.00047 278.47175 -201.57897 -311.85567 -0.00221 0.00000 0.00000 0.00000 + C 2.66433 0.91380 2.60388 -0.03508 0.03247 0.04773 -536.55964 681.06585 -995.14088 0.00315 0.00000 0.00000 0.00000 + C 1.72784 1.82219 3.52021 0.02208 -0.02652 0.00982 470.40921 -392.23025 1103.19597 0.00046 0.00000 0.00000 0.00000 + C 2.66313 2.70238 4.43693 -0.04307 -0.00290 -0.00300 339.21560 526.88248 -751.41213 0.00000 0.00000 0.00000 0.00000 + C 1.83768 1.71403 0.03762 -0.04164 0.01763 -0.04065 427.45896 -92.28085 521.60784 -0.00966 0.00000 0.00000 0.00000 + C 2.67293 2.62640 0.91733 0.02279 -0.00947 -0.01726 -67.16813 -364.12239 -103.41417 0.00958 0.00000 0.00000 0.00000 + C 1.86169 3.48309 1.78917 -0.05510 0.04736 0.01074 -783.73537 -724.52638 291.83976 -0.00427 0.00000 0.00000 0.00000 + C 2.75386 4.40947 2.65398 -0.01908 0.00638 0.02483 140.48004 1073.42710 -184.19631 -0.01187 0.00000 0.00000 0.00000 + C 3.58535 1.79477 1.77563 0.01627 -0.02714 0.02283 -20.70393 -342.30688 523.34622 0.00574 0.00000 0.00000 0.00000 + C 4.46684 2.68307 2.71966 0.02516 -0.01182 -0.01620 -1016.02749 33.50655 -185.32304 -0.00248 0.00000 0.00000 0.00000 + C 3.59792 -0.01206 0.04290 -0.00178 -0.00684 -0.01279 -464.40209 -8.53924 52.52625 0.01131 0.00000 0.00000 0.00000 + C 4.46906 0.83365 0.92907 0.03155 0.04615 -0.02357 -54.17232 204.17751 -746.11412 -0.00346 0.00000 0.00000 0.00000 +16 +time= 391.000 (fs) Energy= -92.33484 (Hartree) Temperature= 404.182 (Given Temp.= 708.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08190 3.58271 3.58673 0.01406 -0.00626 -0.05516 -115.16227 115.25123 -449.63776 -0.01247 0.00000 0.00000 0.00000 + C 0.81947 4.45363 4.43305 0.04022 0.00829 0.01377 66.67767 -236.14500 208.63799 0.00850 0.00000 0.00000 0.00000 + C -0.00354 1.79967 1.75884 -0.01266 0.01449 -0.00984 1432.84130 -251.68158 1081.99930 0.00668 0.00000 0.00000 0.00000 + C 0.84693 2.71724 2.63396 0.01548 -0.02960 0.04497 124.93739 -73.18381 -96.26667 0.00355 0.00000 0.00000 0.00000 + C 1.73671 0.06758 1.76550 0.00581 -0.04540 -0.00243 320.88632 -393.41910 -299.00639 -0.00150 0.00000 0.00000 0.00000 + C 2.65773 0.92170 2.59622 -0.02929 0.02162 0.05736 -660.69090 789.26277 -766.56262 0.00176 0.00000 0.00000 0.00000 + C 1.73327 1.81732 3.53125 0.01681 -0.01721 -0.00368 543.49342 -486.40291 1104.84695 0.00044 0.00000 0.00000 0.00000 + C 2.66466 2.70735 4.42955 -0.03725 -0.01247 0.01180 152.17493 496.74391 -737.40825 -0.00193 0.00000 0.00000 0.00000 + C 1.84011 1.71386 0.04100 -0.04551 0.01940 -0.04388 243.17933 -17.47687 338.39749 -0.00938 0.00000 0.00000 0.00000 + C 2.67321 2.62250 0.91563 0.02226 -0.00588 -0.01162 27.50391 -389.97228 -169.86606 0.00949 0.00000 0.00000 0.00000 + C 1.85188 3.47802 1.79242 -0.04374 0.05380 0.00243 -980.63571 -506.97342 325.40543 -0.00539 0.00000 0.00000 0.00000 + C 2.75444 4.42009 2.65321 -0.02167 -0.00464 0.02878 57.80336 1062.01606 -76.85381 -0.01132 0.00000 0.00000 0.00000 + C 3.58581 1.79036 1.78161 0.01353 -0.02037 0.01076 45.85186 -440.72258 597.98301 0.00684 0.00000 0.00000 0.00000 + C 4.45805 2.68291 2.71721 0.03312 -0.01404 -0.01108 -878.75245 -15.71390 -244.62015 -0.00317 0.00000 0.00000 0.00000 + C 3.59336 -0.01242 0.04289 0.00027 0.00181 -0.02147 -455.74380 -36.09555 -1.17899 0.01168 0.00000 0.00000 0.00000 + C 4.46982 0.83749 0.92092 0.02985 0.03672 -0.01099 75.63565 384.51303 -815.86946 -0.00376 0.00000 0.00000 0.00000 +16 +time= 392.000 (fs) Energy= -92.33605 (Hartree) Temperature= 394.728 (Given Temp.= 707.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08244 3.58356 3.58014 0.01173 -0.00490 -0.05128 -54.49321 85.89720 -658.82921 -0.01323 0.00000 0.00000 0.00000 + C 0.82174 4.45168 4.43563 0.04180 0.00550 0.01193 227.64488 -194.63982 257.75033 0.00913 0.00000 0.00000 0.00000 + C 0.00979 1.79783 1.76890 -0.02220 0.01859 -0.02071 1333.27303 -184.44418 1006.01691 0.00678 0.00000 0.00000 0.00000 + C 0.84876 2.71533 2.63486 0.01526 -0.02990 0.05201 183.36957 -191.14266 89.84672 0.00561 0.00000 0.00000 0.00000 + C 1.74005 0.06193 1.76251 -0.00069 -0.04002 -0.00431 333.47840 -564.96882 -298.86044 -0.00078 0.00000 0.00000 0.00000 + C 2.65014 0.93020 2.59114 -0.02245 0.00925 0.06358 -758.07654 850.79580 -507.74241 0.00014 0.00000 0.00000 0.00000 + C 1.73921 1.81192 3.54179 0.01160 -0.00751 -0.01550 593.40341 -540.22267 1053.12284 0.00026 0.00000 0.00000 0.00000 + C 2.66461 2.71165 4.42290 -0.03006 -0.02060 0.02478 -4.66660 429.44121 -664.78021 -0.00344 0.00000 0.00000 0.00000 + C 1.84061 1.71448 0.04249 -0.04680 0.02068 -0.04463 49.72252 61.90175 148.77330 -0.00850 0.00000 0.00000 0.00000 + C 2.67437 2.61849 0.91351 0.02001 -0.00138 -0.00629 116.76586 -400.93380 -211.37162 0.00903 0.00000 0.00000 0.00000 + C 1.84062 3.47530 1.79566 -0.03043 0.05757 -0.00585 -1126.11429 -271.40727 324.52293 -0.00613 0.00000 0.00000 0.00000 + C 2.75412 4.43017 2.65364 -0.02428 -0.01433 0.03073 -32.54430 1007.68535 42.78446 -0.01046 0.00000 0.00000 0.00000 + C 3.58680 1.78527 1.78783 0.01064 -0.01275 -0.00117 99.00455 -508.93261 621.87152 0.00777 0.00000 0.00000 0.00000 + C 4.45090 2.68219 2.71440 0.03889 -0.01592 -0.00639 -715.14061 -72.35309 -281.42525 -0.00380 0.00000 0.00000 0.00000 + C 3.58896 -0.01270 0.04201 0.00247 0.01024 -0.02863 -439.77362 -27.58959 -88.37481 0.01169 0.00000 0.00000 0.00000 + C 4.47176 0.84270 0.91258 0.02592 0.02576 0.00150 194.14694 520.91320 -833.30506 -0.00408 0.00000 0.00000 0.00000 +16 +time= 393.000 (fs) Energy= -92.33719 (Hartree) Temperature= 384.570 (Given Temp.= 706.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08250 3.58420 3.57168 0.01009 -0.00380 -0.04405 -5.41073 63.14160 -846.39577 -0.01380 0.00000 0.00000 0.00000 + C 0.82564 4.45002 4.43861 0.04080 0.00249 0.00830 390.10180 -166.12083 298.13406 0.00945 0.00000 0.00000 0.00000 + C 0.02179 1.79679 1.77780 -0.03006 0.02029 -0.02863 1200.08056 -103.00842 889.75131 0.00638 0.00000 0.00000 0.00000 + C 0.85116 2.71226 2.63784 0.01401 -0.02814 0.05546 239.25427 -306.78478 298.65723 0.00767 0.00000 0.00000 0.00000 + C 1.74324 0.05483 1.75944 -0.00630 -0.03310 -0.00479 319.67605 -709.85329 -306.80200 -0.00014 0.00000 0.00000 0.00000 + C 2.64189 0.93882 2.58881 -0.01485 -0.00391 0.06593 -825.60274 861.22873 -232.83730 -0.00160 0.00000 0.00000 0.00000 + C 1.74542 1.80638 3.55135 0.00667 0.00196 -0.02496 621.33524 -553.61563 956.52986 -0.00000 0.00000 0.00000 0.00000 + C 2.66334 2.71496 4.41748 -0.02169 -0.02687 0.03511 -127.19672 331.86604 -542.70943 -0.00451 0.00000 0.00000 0.00000 + C 1.83918 1.71592 0.04212 -0.04558 0.02148 -0.04284 -142.61655 143.99204 -37.49305 -0.00714 0.00000 0.00000 0.00000 + C 2.67631 2.61455 0.91121 0.01629 0.00378 -0.00192 194.10057 -393.83235 -230.15643 0.00836 0.00000 0.00000 0.00000 + C 1.82848 3.47502 1.79857 -0.01617 0.05862 -0.01309 -1214.37384 -28.58992 290.44674 -0.00646 0.00000 0.00000 0.00000 + C 2.75281 4.43934 2.65531 -0.02672 -0.02212 0.03025 -130.64346 917.18230 166.50347 -0.00938 0.00000 0.00000 0.00000 + C 3.58818 1.77982 1.79381 0.00765 -0.00489 -0.01202 138.78040 -544.65113 597.34274 0.00846 0.00000 0.00000 0.00000 + C 4.44556 2.68084 2.71141 0.04235 -0.01723 -0.00249 -534.47044 -134.91050 -298.39859 -0.00430 0.00000 0.00000 0.00000 + C 3.58480 -0.01255 0.03999 0.00455 0.01754 -0.03350 -416.06677 14.89644 -201.98196 0.01142 0.00000 0.00000 0.00000 + C 4.47469 0.84879 0.90458 0.02010 0.01411 0.01310 293.05236 609.05972 -800.59087 -0.00439 0.00000 0.00000 0.00000 +16 +time= 394.000 (fs) Energy= -92.33845 (Hartree) Temperature= 376.664 (Given Temp.= 705.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08214 3.58465 3.56168 0.00913 -0.00309 -0.03388 35.54742 45.70972 -1000.01405 -0.01410 0.00000 0.00000 0.00000 + C 0.83109 4.44851 4.44184 0.03727 -0.00024 0.00307 544.09216 -150.99312 322.91131 0.00953 0.00000 0.00000 0.00000 + C 0.03220 1.79662 1.78526 -0.03623 0.01982 -0.03342 1040.93241 -17.30037 746.18712 0.00545 0.00000 0.00000 0.00000 + C 0.85404 2.70814 2.64300 0.01218 -0.02443 0.05491 288.74972 -412.11507 515.44021 0.00945 0.00000 0.00000 0.00000 + C 1.74608 0.04660 1.75627 -0.01064 -0.02520 -0.00365 284.03143 -823.11508 -316.93757 0.00041 0.00000 0.00000 0.00000 + C 2.63328 0.94701 2.58924 -0.00660 -0.01695 0.06431 -861.29674 819.09159 42.72043 -0.00337 0.00000 0.00000 0.00000 + C 1.75171 1.80109 3.55961 0.00214 0.01073 -0.03149 629.33954 -528.88449 825.86981 -0.00033 0.00000 0.00000 0.00000 + C 2.66122 2.71709 4.41365 -0.01248 -0.03108 0.04226 -211.91961 212.31220 -383.22774 -0.00517 0.00000 0.00000 0.00000 + C 1.83594 1.71819 0.04001 -0.04204 0.02173 -0.03871 -324.17162 227.03225 -210.76224 -0.00545 0.00000 0.00000 0.00000 + C 2.67886 2.61089 0.90890 0.01147 0.00934 0.00099 254.24451 -366.51959 -230.95757 0.00764 0.00000 0.00000 0.00000 + C 1.81604 3.47713 1.80085 -0.00195 0.05706 -0.01846 -1243.60047 210.89716 228.37574 -0.00644 0.00000 0.00000 0.00000 + C 2.75045 4.44733 2.65815 -0.02869 -0.02772 0.02719 -235.75205 799.20342 284.67129 -0.00810 0.00000 0.00000 0.00000 + C 3.58984 1.77434 1.79911 0.00453 0.00257 -0.02100 165.40613 -548.07179 530.28841 0.00882 0.00000 0.00000 0.00000 + C 4.44210 2.67883 2.70842 0.04348 -0.01781 0.00028 -346.08903 -201.02722 -299.44442 -0.00463 0.00000 0.00000 0.00000 + C 3.58095 -0.01169 0.03666 0.00630 0.02290 -0.03563 -385.20232 85.80227 -332.22533 0.01091 0.00000 0.00000 0.00000 + C 4.47835 0.85527 0.89735 0.01293 0.00274 0.02296 365.68851 647.97811 -722.89540 -0.00461 0.00000 0.00000 0.00000 +16 +time= 395.000 (fs) Energy= -92.33994 (Hartree) Temperature= 372.897 (Given Temp.= 704.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08143 3.58497 3.55059 0.00870 -0.00292 -0.02126 71.53793 31.70636 -1109.15195 -0.01408 0.00000 0.00000 0.00000 + C 0.83789 4.44704 4.44510 0.03144 -0.00231 -0.00328 680.08323 -147.71920 326.18375 0.00946 0.00000 0.00000 0.00000 + C 0.04083 1.79726 1.79115 -0.04064 0.01737 -0.03510 863.08623 63.85592 588.56760 0.00407 0.00000 0.00000 0.00000 + C 0.85734 2.70314 2.65024 0.01010 -0.01898 0.05027 329.85718 -499.87810 724.38844 0.01068 0.00000 0.00000 0.00000 + C 1.74841 0.03758 1.75305 -0.01368 -0.01688 -0.00094 232.26170 -902.15199 -322.59429 0.00086 0.00000 0.00000 0.00000 + C 2.62464 0.95427 2.59228 0.00204 -0.02916 0.05885 -863.56791 726.31481 303.62342 -0.00505 0.00000 0.00000 0.00000 + C 1.75791 1.79639 3.56635 -0.00202 0.01834 -0.03473 619.68489 -469.98370 673.78541 -0.00055 0.00000 0.00000 0.00000 + C 2.65865 2.71788 4.41165 -0.00269 -0.03311 0.04594 -256.85834 79.44861 -199.90870 -0.00551 0.00000 0.00000 0.00000 + C 1.83108 1.72127 0.03638 -0.03644 0.02127 -0.03240 -486.35537 308.92870 -362.35972 -0.00357 0.00000 0.00000 0.00000 + C 2.68179 2.60771 0.90670 0.00587 0.01502 0.00229 293.45401 -317.99463 -220.20062 0.00696 0.00000 0.00000 0.00000 + C 1.80388 3.48150 1.80232 0.01141 0.05295 -0.02145 -1215.89772 437.23248 146.62411 -0.00611 0.00000 0.00000 0.00000 + C 2.74699 4.45396 2.66203 -0.03012 -0.03092 0.02159 -346.05206 663.09870 387.31570 -0.00663 0.00000 0.00000 0.00000 + C 3.59163 1.76912 1.80340 0.00130 0.00911 -0.02755 178.90392 -521.87233 429.48454 0.00885 0.00000 0.00000 0.00000 + C 4.44050 2.67615 2.70552 0.04236 -0.01752 0.00172 -159.12426 -267.90417 -289.58488 -0.00480 0.00000 0.00000 0.00000 + C 3.57746 -0.00992 0.03199 0.00755 0.02580 -0.03471 -348.64128 176.55644 -467.75508 0.01013 0.00000 0.00000 0.00000 + C 4.48242 0.86168 0.89126 0.00507 -0.00744 0.03048 407.62785 640.36208 -608.41775 -0.00470 0.00000 0.00000 0.00000 +16 +time= 396.000 (fs) Energy= -92.34154 (Hartree) Temperature= 372.896 (Given Temp.= 703.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08038 3.58516 3.53893 0.00872 -0.00331 -0.00690 104.98638 18.76740 -1165.48858 -0.01370 0.00000 0.00000 0.00000 + C 0.84578 4.44550 4.44814 0.02366 -0.00346 -0.01027 789.67258 -153.24432 303.98751 0.00928 0.00000 0.00000 0.00000 + C 0.04757 1.79859 1.79544 -0.04336 0.01328 -0.03394 673.73143 132.78164 429.41338 0.00245 0.00000 0.00000 0.00000 + C 0.86096 2.69750 2.65934 0.00794 -0.01214 0.04170 361.96549 -563.79576 909.70108 0.01124 0.00000 0.00000 0.00000 + C 1.75011 0.02811 1.74987 -0.01528 -0.00878 0.00305 170.06603 -946.49521 -317.54532 0.00129 0.00000 0.00000 0.00000 + C 2.61632 0.96014 2.59763 0.01093 -0.03985 0.04998 -831.72867 587.40348 535.39411 -0.00654 0.00000 0.00000 0.00000 + C 1.76385 1.79257 3.57149 -0.00577 0.02425 -0.03448 594.47946 -382.51143 513.82931 -0.00053 0.00000 0.00000 0.00000 + C 2.65604 2.71730 4.41158 0.00722 -0.03316 0.04622 -260.88236 -57.91307 -7.04023 -0.00565 0.00000 0.00000 0.00000 + C 1.82486 1.72515 0.03154 -0.02908 0.01988 -0.02435 -621.74845 387.07214 -484.52504 -0.00167 0.00000 0.00000 0.00000 + C 2.68488 2.60522 0.90465 -0.00001 0.02064 0.00204 309.33331 -248.22675 -204.77263 0.00637 0.00000 0.00000 0.00000 + C 1.79252 3.48791 1.80287 0.02330 0.04647 -0.02169 -1136.25412 641.06899 55.22902 -0.00560 0.00000 0.00000 0.00000 + C 2.74240 4.45915 2.66668 -0.03083 -0.03172 0.01383 -459.51500 518.74697 464.84834 -0.00502 0.00000 0.00000 0.00000 + C 3.59342 1.76442 1.80646 -0.00205 0.01433 -0.03143 179.26627 -470.63891 305.48182 0.00857 0.00000 0.00000 0.00000 + C 4.44068 2.67283 2.70278 0.03904 -0.01616 0.00173 17.91607 -332.18682 -274.61570 -0.00487 0.00000 0.00000 0.00000 + C 3.57438 -0.00716 0.02602 0.00830 0.02599 -0.03087 -308.39840 276.79475 -596.47046 0.00910 0.00000 0.00000 0.00000 + C 4.48659 0.86760 0.88659 -0.00300 -0.01569 0.03514 417.10998 592.37690 -467.42659 -0.00473 0.00000 0.00000 0.00000 +16 +time= 397.000 (fs) Energy= -92.34298 (Hartree) Temperature= 373.939 (Given Temp.= 702.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07900 3.58520 3.52730 0.00906 -0.00426 0.00827 137.92598 4.63062 -1163.59165 -0.01295 0.00000 0.00000 0.00000 + C 0.85444 4.44387 4.45068 0.01442 -0.00350 -0.01725 865.97768 -163.55911 254.32019 0.00897 0.00000 0.00000 0.00000 + C 0.05237 1.80042 1.79824 -0.04437 0.00801 -0.03045 479.49905 183.42379 279.88272 0.00079 0.00000 0.00000 0.00000 + C 0.86481 2.69151 2.66990 0.00584 -0.00440 0.02970 385.10814 -598.97021 1056.54123 0.01109 0.00000 0.00000 0.00000 + C 1.75114 0.01853 1.74690 -0.01547 -0.00129 0.00797 103.37271 -958.08980 -296.84390 0.00173 0.00000 0.00000 0.00000 + C 2.60867 0.96424 2.60489 0.01970 -0.04838 0.03846 -765.62678 409.47709 725.66182 -0.00770 0.00000 0.00000 0.00000 + C 1.76941 1.78983 3.57508 -0.00911 0.02818 -0.03098 555.68679 -273.84978 359.91892 -0.00024 0.00000 0.00000 0.00000 + C 2.65379 2.71538 4.41339 0.01674 -0.03131 0.04348 -224.62273 -191.89476 181.85578 -0.00563 0.00000 0.00000 0.00000 + C 1.81762 1.72973 0.02583 -0.02042 0.01757 -0.01510 -724.34606 458.11042 -571.34870 0.00015 0.00000 0.00000 0.00000 + C 2.68790 2.60365 0.90274 -0.00582 0.02597 0.00056 301.39045 -157.76302 -191.12478 0.00579 0.00000 0.00000 0.00000 + C 1.78240 3.49605 1.80252 0.03340 0.03792 -0.01931 -1011.85659 814.08133 -34.65504 -0.00495 0.00000 0.00000 0.00000 + C 2.73666 4.46291 2.67177 -0.03076 -0.03023 0.00437 -573.42835 375.79834 509.36541 -0.00329 0.00000 0.00000 0.00000 + C 3.59508 1.76041 1.80815 -0.00545 0.01798 -0.03269 166.35962 -400.20321 169.40514 0.00804 0.00000 0.00000 0.00000 + C 4.44245 2.66893 2.70017 0.03371 -0.01369 0.00035 176.87002 -389.72885 -260.42900 -0.00490 0.00000 0.00000 0.00000 + C 3.57171 -0.00340 0.01895 0.00872 0.02347 -0.02440 -266.50811 375.60057 -707.05891 0.00779 0.00000 0.00000 0.00000 + C 4.49054 0.87273 0.88347 -0.01063 -0.02135 0.03675 394.19817 512.93658 -311.89921 -0.00468 0.00000 0.00000 0.00000 +16 +time= 398.000 (fs) Energy= -92.34396 (Hartree) Temperature= 371.996 (Given Temp.= 701.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07728 3.58507 3.51628 0.00974 -0.00564 0.02336 171.72118 -13.06073 -1101.57844 -0.01173 0.00000 0.00000 0.00000 + C 0.86348 4.44213 4.45246 0.00424 -0.00248 -0.02354 904.03612 -174.08881 177.77944 0.00848 0.00000 0.00000 0.00000 + C 0.05523 1.80254 1.79973 -0.04376 0.00204 -0.02519 286.75733 211.54080 148.79722 -0.00074 0.00000 0.00000 0.00000 + C 0.86881 2.68549 2.68143 0.00369 0.00371 0.01514 399.74694 -602.63370 1152.32541 0.01027 0.00000 0.00000 0.00000 + C 1.75152 0.00913 1.74433 -0.01431 0.00517 0.01332 37.79170 -940.35775 -257.02072 0.00210 0.00000 0.00000 0.00000 + C 2.60200 0.96626 2.61354 0.02780 -0.05443 0.02520 -666.50915 201.79241 865.24369 -0.00851 0.00000 0.00000 0.00000 + C 1.77446 1.78831 3.57733 -0.01194 0.02971 -0.02458 505.12150 -152.29127 224.74895 0.00025 0.00000 0.00000 0.00000 + C 2.65229 2.71223 4.41695 0.02519 -0.02783 0.03814 -150.67592 -315.30268 355.09940 -0.00535 0.00000 0.00000 0.00000 + C 1.80972 1.73491 0.01963 -0.01089 0.01417 -0.00518 -790.08110 518.60499 -619.11123 0.00175 0.00000 0.00000 0.00000 + C 2.69060 2.60317 0.90090 -0.01122 0.03086 -0.00168 270.44152 -48.02955 -184.14237 0.00512 0.00000 0.00000 0.00000 + C 1.77389 3.50554 1.80140 0.04143 0.02775 -0.01471 -850.83001 949.06995 -112.62036 -0.00421 0.00000 0.00000 0.00000 + C 2.72981 4.46534 2.67692 -0.02990 -0.02666 -0.00592 -685.08388 243.05646 514.96559 -0.00147 0.00000 0.00000 0.00000 + C 3.59648 1.75724 1.80847 -0.00875 0.01997 -0.03161 140.16673 -317.23633 31.86202 0.00729 0.00000 0.00000 0.00000 + C 4.44556 2.66457 2.69765 0.02654 -0.01017 -0.00219 310.39764 -436.39557 -252.63523 -0.00485 0.00000 0.00000 0.00000 + C 3.56947 0.00122 0.01106 0.00897 0.01856 -0.01596 -224.33568 462.20633 -789.54988 0.00618 0.00000 0.00000 0.00000 + C 4.49395 0.87686 0.88193 -0.01744 -0.02415 0.03539 341.33508 413.12546 -154.16350 -0.00457 0.00000 0.00000 0.00000 +16 +time= 399.000 (fs) Energy= -92.34425 (Hartree) Temperature= 363.631 (Given Temp.= 700.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07520 3.58471 3.50647 0.01064 -0.00729 0.03744 207.80595 -35.96185 -981.12579 -0.01009 0.00000 0.00000 0.00000 + C 0.87249 4.44032 4.45324 -0.00633 -0.00059 -0.02854 901.01914 -180.43673 77.51493 0.00781 0.00000 0.00000 0.00000 + C 0.05625 1.80469 1.80015 -0.04158 -0.00422 -0.01891 101.54705 214.94422 42.44332 -0.00208 0.00000 0.00000 0.00000 + C 0.87287 2.67975 2.69331 0.00143 0.01160 -0.00081 405.92858 -573.97575 1188.12225 0.00894 0.00000 0.00000 0.00000 + C 1.75130 0.00015 1.74237 -0.01181 0.01042 0.01845 -21.40681 -898.06738 -196.72955 0.00227 0.00000 0.00000 0.00000 + C 2.59663 0.96600 2.62303 0.03472 -0.05762 0.01129 -537.60240 -25.42042 948.64081 -0.00893 0.00000 0.00000 0.00000 + C 1.77891 1.78803 3.57852 -0.01409 0.02872 -0.01614 445.00824 -27.54255 119.17303 0.00081 0.00000 0.00000 0.00000 + C 2.65185 2.70801 4.42197 0.03195 -0.02304 0.03098 -44.14300 -422.07930 502.97581 -0.00475 0.00000 0.00000 0.00000 + C 1.80155 1.74056 0.01337 -0.00098 0.00985 0.00468 -816.53487 564.65051 -626.26052 0.00307 0.00000 0.00000 0.00000 + C 2.69279 2.60396 0.89903 -0.01584 0.03499 -0.00422 218.58700 79.05492 -186.82279 0.00436 0.00000 0.00000 0.00000 + C 1.76727 3.51595 1.79970 0.04723 0.01657 -0.00868 -662.03485 1040.86453 -170.19540 -0.00346 0.00000 0.00000 0.00000 + C 2.72190 4.46662 2.68171 -0.02810 -0.02150 -0.01625 -791.61770 128.41945 479.10855 0.00037 0.00000 0.00000 0.00000 + C 3.59750 1.75496 1.80749 -0.01180 0.02033 -0.02869 101.39450 -228.57672 -98.06075 0.00634 0.00000 0.00000 0.00000 + C 4.44968 2.65989 2.69509 0.01796 -0.00563 -0.00557 412.01878 -468.22798 -255.85433 -0.00466 0.00000 0.00000 0.00000 + C 3.56764 0.00650 0.00269 0.00921 0.01180 -0.00629 -182.44762 527.44301 -836.91724 0.00432 0.00000 0.00000 0.00000 + C 4.49657 0.87991 0.88187 -0.02311 -0.02414 0.03142 262.47803 304.91204 -6.01234 -0.00433 0.00000 0.00000 0.00000 +16 +time= 400.000 (fs) Energy= -92.34390 (Hartree) Temperature= 347.780 (Given Temp.= 699.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07273 3.58406 3.49840 0.01182 -0.00894 0.04971 247.09169 -65.08809 -807.32552 -0.00809 0.00000 0.00000 0.00000 + C 0.88106 4.43853 4.45283 -0.01658 0.00193 -0.03177 856.28546 -179.12528 -40.91656 0.00691 0.00000 0.00000 0.00000 + C 0.05554 1.80662 1.79980 -0.03806 -0.01036 -0.01226 -70.58096 193.07435 -35.85240 -0.00312 0.00000 0.00000 0.00000 + C 0.87690 2.67460 2.70490 -0.00102 0.01882 -0.01700 403.35309 -514.48195 1159.73077 0.00724 0.00000 0.00000 0.00000 + C 1.75061 -0.00822 1.74119 -0.00814 0.01434 0.02285 -69.13783 -836.57700 -117.13957 0.00223 0.00000 0.00000 0.00000 + C 2.59278 0.96340 2.63277 0.03985 -0.05790 -0.00218 -384.10692 -260.66980 974.79185 -0.00893 0.00000 0.00000 0.00000 + C 1.78269 1.78894 3.57903 -0.01530 0.02531 -0.00656 378.10082 90.46620 50.61194 0.00135 0.00000 0.00000 0.00000 + C 2.65272 2.70293 4.42817 0.03650 -0.01715 0.02263 87.60640 -507.51628 619.06950 -0.00387 0.00000 0.00000 0.00000 + C 1.79352 1.74649 0.00743 0.00856 0.00493 0.01372 -803.22207 593.00250 -593.96094 0.00409 0.00000 0.00000 0.00000 + C 2.69428 2.60616 0.89703 -0.01935 0.03812 -0.00652 149.30990 220.47709 -200.19588 0.00350 0.00000 0.00000 0.00000 + C 1.76273 3.52682 1.79767 0.05064 0.00506 -0.00196 -454.72944 1086.66378 -202.14511 -0.00271 0.00000 0.00000 0.00000 + C 2.71300 4.46700 2.68573 -0.02530 -0.01531 -0.02573 -889.77565 37.67488 402.48939 0.00211 0.00000 0.00000 0.00000 + C 3.59801 1.75355 1.80536 -0.01447 0.01924 -0.02447 51.10073 -140.63708 -213.41720 0.00526 0.00000 0.00000 0.00000 + C 4.45445 2.65507 2.69235 0.00832 -0.00040 -0.00929 476.94570 -481.48007 -273.28856 -0.00430 0.00000 0.00000 0.00000 + C 3.56624 0.01214 -0.00576 0.00950 0.00377 0.00382 -140.78661 564.54276 -845.05348 0.00227 0.00000 0.00000 0.00000 + C 4.49820 0.88191 0.88309 -0.02742 -0.02154 0.02538 162.54569 199.67398 122.60178 -0.00393 0.00000 0.00000 0.00000 +16 +time= 401.000 (fs) Energy= -92.34317 (Hartree) Temperature= 326.743 (Given Temp.= 699.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06982 3.58306 3.49251 0.01314 -0.01036 0.05947 290.82634 -100.40405 -588.22708 -0.00583 0.00000 0.00000 0.00000 + C 0.88877 4.43685 4.45112 -0.02596 0.00453 -0.03281 771.88047 -167.74016 -170.30406 0.00574 0.00000 0.00000 0.00000 + C 0.05329 1.80809 1.79894 -0.03346 -0.01602 -0.00587 -224.91385 146.93218 -85.44759 -0.00378 0.00000 0.00000 0.00000 + C 0.88082 2.67033 2.71558 -0.00359 0.02485 -0.03210 391.44675 -427.42015 1067.52998 0.00529 0.00000 0.00000 0.00000 + C 1.74960 -0.01583 1.74098 -0.00345 0.01695 0.02596 -101.01395 -761.60859 -21.40223 0.00200 0.00000 0.00000 0.00000 + C 2.59065 0.95847 2.64224 0.04278 -0.05527 -0.01425 -213.38354 -492.63934 946.85523 -0.00857 0.00000 0.00000 0.00000 + C 1.78578 1.79086 3.57926 -0.01536 0.01970 0.00303 308.23395 192.34803 22.65517 0.00179 0.00000 0.00000 0.00000 + C 2.65508 2.69726 4.43516 0.03849 -0.01049 0.01376 235.46127 -567.84363 699.61152 -0.00275 0.00000 0.00000 0.00000 + C 1.78599 1.75251 0.00217 0.01717 -0.00015 0.02127 -752.44983 601.70952 -526.33900 0.00482 0.00000 0.00000 0.00000 + C 2.69495 2.60989 0.89480 -0.02162 0.03996 -0.00816 67.29086 372.29149 -223.08524 0.00255 0.00000 0.00000 0.00000 + C 1.76034 3.53768 1.79561 0.05157 -0.00605 0.00454 -238.45329 1086.32045 -206.36090 -0.00196 0.00000 0.00000 0.00000 + C 2.70324 4.46674 2.68863 -0.02136 -0.00858 -0.03350 -975.96995 -25.72790 289.24226 0.00357 0.00000 0.00000 0.00000 + C 3.59792 1.75296 1.80226 -0.01661 0.01695 -0.01950 -9.00094 -59.12320 -309.55790 0.00413 0.00000 0.00000 0.00000 + C 4.45946 2.65033 2.68929 -0.00180 0.00528 -0.01289 501.85718 -473.75641 -306.11725 -0.00378 0.00000 0.00000 0.00000 + C 3.56525 0.01783 -0.01389 0.00986 -0.00471 0.01343 -99.04502 569.04606 -813.09103 0.00013 0.00000 0.00000 0.00000 + C 4.49867 0.88298 0.88534 -0.03024 -0.01694 0.01803 47.23355 107.61570 224.03811 -0.00332 0.00000 0.00000 0.00000 +16 +time= 402.000 (fs) Energy= -92.34256 (Hartree) Temperature= 305.840 (Given Temp.= 699.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06643 3.58165 3.48917 0.01452 -0.01134 0.06613 339.67332 -140.98433 -334.24346 -0.00348 0.00000 0.00000 0.00000 + C 0.89529 4.43539 4.44810 -0.03389 0.00687 -0.03133 651.96968 -146.14212 -301.84086 0.00431 0.00000 0.00000 0.00000 + C 0.04972 1.80888 1.79786 -0.02802 -0.02086 -0.00032 -357.94957 78.76567 -108.11922 -0.00402 0.00000 0.00000 0.00000 + C 0.88452 2.66715 2.72475 -0.00607 0.02934 -0.04501 369.95020 -317.93913 917.04167 0.00334 0.00000 0.00000 0.00000 + C 1.74847 -0.02262 1.74183 0.00199 0.01847 0.02741 -113.25550 -678.59850 85.26963 0.00159 0.00000 0.00000 0.00000 + C 2.59031 0.95137 2.65096 0.04336 -0.04994 -0.02405 -34.18057 -710.34242 871.65143 -0.00789 0.00000 0.00000 0.00000 + C 1.78817 1.79356 3.57960 -0.01425 0.01238 0.01152 239.94426 269.76189 34.55626 0.00206 0.00000 0.00000 0.00000 + C 2.65897 2.69125 4.44260 0.03784 -0.00340 0.00502 389.14182 -600.71138 743.53984 -0.00146 0.00000 0.00000 0.00000 + C 1.77931 1.75841 -0.00213 0.02416 -0.00490 0.02664 -668.67720 590.56276 -429.99942 0.00524 0.00000 0.00000 0.00000 + C 2.69473 2.61518 0.89227 -0.02243 0.04023 -0.00874 -22.36317 529.55709 -252.69961 0.00153 0.00000 0.00000 0.00000 + C 1.76011 3.54810 1.79377 0.04986 -0.01609 0.01005 -22.80712 1042.43171 -184.21502 -0.00130 0.00000 0.00000 0.00000 + C 2.69278 4.46614 2.69009 -0.01611 -0.00201 -0.03876 -1046.14755 -60.35203 146.74842 0.00467 0.00000 0.00000 0.00000 + C 3.59715 1.75307 1.79842 -0.01822 0.01377 -0.01434 -76.80727 11.46464 -384.12071 0.00305 0.00000 0.00000 0.00000 + C 4.46432 2.64590 2.68576 -0.01176 0.01093 -0.01573 485.71820 -443.67655 -353.65220 -0.00312 0.00000 0.00000 0.00000 + C 3.56468 0.02323 -0.02133 0.01008 -0.01297 0.02190 -56.78950 539.79962 -743.79061 -0.00201 0.00000 0.00000 0.00000 + C 4.49790 0.88335 0.88827 -0.03152 -0.01100 0.01014 -77.42002 36.40308 293.87385 -0.00249 0.00000 0.00000 0.00000 +16 +time= 403.000 (fs) Energy= -92.34259 (Hartree) Temperature= 291.707 (Given Temp.= 698.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06249 3.57980 3.48859 0.01576 -0.01161 0.06915 393.96449 -185.13141 -57.83667 -0.00110 0.00000 0.00000 0.00000 + C 0.90032 4.43424 4.44385 -0.03986 0.00855 -0.02729 502.75614 -115.51570 -425.72776 0.00263 0.00000 0.00000 0.00000 + C 0.04504 1.80880 1.79678 -0.02201 -0.02460 0.00413 -467.08616 -7.90992 -107.84949 -0.00387 0.00000 0.00000 0.00000 + C 0.88791 2.66522 2.73193 -0.00820 0.03193 -0.05480 339.31357 -192.42609 717.78533 0.00154 0.00000 0.00000 0.00000 + C 1.74744 -0.02854 1.74380 0.00784 0.01914 0.02698 -103.19374 -591.97369 196.22001 0.00109 0.00000 0.00000 0.00000 + C 2.59175 0.94233 2.65855 0.04162 -0.04227 -0.03111 144.32784 -903.81087 759.06816 -0.00705 0.00000 0.00000 0.00000 + C 1.78995 1.79672 3.58041 -0.01205 0.00403 0.01810 177.83900 316.42039 81.14338 0.00216 0.00000 0.00000 0.00000 + C 2.66435 2.68520 4.45012 0.03462 0.00372 -0.00309 538.31176 -605.01679 752.25085 -0.00004 0.00000 0.00000 0.00000 + C 1.77372 1.76402 -0.00527 0.02904 -0.00874 0.02938 -558.86806 561.27676 -314.04937 0.00538 0.00000 0.00000 0.00000 + C 2.69359 2.62204 0.88943 -0.02173 0.03876 -0.00803 -113.88205 686.31829 -284.69427 0.00047 0.00000 0.00000 0.00000 + C 1.76194 3.55770 1.79237 0.04542 -0.02453 0.01388 182.17452 960.06641 -140.23378 -0.00080 0.00000 0.00000 0.00000 + C 2.68182 4.46546 2.68995 -0.00948 0.00382 -0.04094 -1095.58126 -67.52103 -14.68701 0.00529 0.00000 0.00000 0.00000 + C 3.59565 1.75375 1.79405 -0.01939 0.01009 -0.00942 -150.21053 67.89697 -437.00819 0.00214 0.00000 0.00000 0.00000 + C 4.46862 2.64198 2.68163 -0.02090 0.01599 -0.01735 429.92279 -391.71104 -412.72153 -0.00232 0.00000 0.00000 0.00000 + C 3.56453 0.02801 -0.02776 0.01002 -0.02032 0.02852 -14.41119 478.20544 -642.33162 -0.00406 0.00000 0.00000 0.00000 + C 4.49584 0.88326 0.89158 -0.03116 -0.00455 0.00244 -205.37711 -9.16771 330.67198 -0.00144 0.00000 0.00000 0.00000 +16 +time= 404.000 (fs) Energy= -92.34358 (Hartree) Temperature= 289.970 (Given Temp.= 698.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05795 3.57750 3.49086 0.01670 -0.01100 0.06827 453.33894 -230.06417 226.74754 0.00120 0.00000 0.00000 0.00000 + C 0.90364 4.43345 4.43853 -0.04351 0.00934 -0.02078 332.22113 -78.65812 -531.98706 0.00072 0.00000 0.00000 0.00000 + C 0.03954 1.80771 1.79589 -0.01576 -0.02696 0.00714 -550.85856 -108.64459 -89.53511 -0.00334 0.00000 0.00000 0.00000 + C 0.89092 2.66464 2.73675 -0.00962 0.03239 -0.06084 301.04384 -58.49126 482.68331 -0.00005 0.00000 0.00000 0.00000 + C 1.74674 -0.03359 1.74684 0.01364 0.01932 0.02453 -69.46281 -505.00483 304.12991 0.00061 0.00000 0.00000 0.00000 + C 2.59489 0.93168 2.66476 0.03790 -0.03278 -0.03503 313.33890 -1064.67114 620.65232 -0.00621 0.00000 0.00000 0.00000 + C 1.79121 1.80001 3.58196 -0.00910 -0.00455 0.02205 126.00331 328.72352 154.17254 0.00212 0.00000 0.00000 0.00000 + C 2.67108 2.67939 4.45741 0.02920 0.01045 -0.01021 673.09174 -581.18351 728.96027 0.00147 0.00000 0.00000 0.00000 + C 1.76940 1.76920 -0.00716 0.03138 -0.01132 0.02923 -431.75893 517.75792 -189.19834 0.00524 0.00000 0.00000 0.00000 + C 2.69158 2.63040 0.88629 -0.01962 0.03532 -0.00590 -201.39904 836.06152 -313.84748 -0.00062 0.00000 0.00000 0.00000 + C 1.76560 3.56616 1.79155 0.03822 -0.03092 0.01555 366.24961 846.15139 -81.43201 -0.00050 0.00000 0.00000 0.00000 + C 2.67063 4.46496 2.68812 -0.00144 0.00854 -0.03973 -1119.16893 -50.74090 -182.73921 0.00542 0.00000 0.00000 0.00000 + C 3.59337 1.75484 1.78935 -0.02014 0.00627 -0.00499 -227.62248 108.52516 -469.74845 0.00146 0.00000 0.00000 0.00000 + C 4.47200 2.63877 2.67685 -0.02865 0.02010 -0.01731 338.25348 -320.48478 -478.37771 -0.00140 0.00000 0.00000 0.00000 + C 3.56480 0.03190 -0.03292 0.00943 -0.02622 0.03299 27.06750 388.27853 -516.44599 -0.00591 0.00000 0.00000 0.00000 + C 4.49254 0.88298 0.89494 -0.02917 0.00171 -0.00433 -330.33767 -27.55474 335.96547 -0.00021 0.00000 0.00000 0.00000 +16 +time= 405.000 (fs) Energy= -92.34558 (Hartree) Temperature= 302.847 (Given Temp.= 698.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05279 3.57477 3.49590 0.01701 -0.00951 0.06344 516.67009 -272.45444 504.43059 0.00335 0.00000 0.00000 0.00000 + C 0.90514 4.43306 4.43242 -0.04450 0.00916 -0.01208 149.58270 -39.25731 -611.18997 -0.00133 0.00000 0.00000 0.00000 + C 0.03345 1.80553 1.79529 -0.00944 -0.02780 0.00861 -608.90240 -218.06785 -59.29830 -0.00251 0.00000 0.00000 0.00000 + C 0.89350 2.66539 2.73902 -0.01004 0.03054 -0.06277 258.04870 75.41545 226.71648 -0.00141 0.00000 0.00000 0.00000 + C 1.74662 -0.03779 1.75085 0.01894 0.01917 0.02012 -12.45347 -419.46559 401.11425 0.00022 0.00000 0.00000 0.00000 + C 2.59954 0.91982 2.66945 0.03277 -0.02212 -0.03583 465.47745 -1186.55007 469.08219 -0.00549 0.00000 0.00000 0.00000 + C 1.79209 1.80307 3.58438 -0.00582 -0.01253 0.02311 87.24129 306.17297 242.80011 0.00190 0.00000 0.00000 0.00000 + C 2.67893 2.67408 4.46419 0.02198 0.01629 -0.01612 785.16587 -531.19989 678.08848 0.00301 0.00000 0.00000 0.00000 + C 1.76643 1.77385 -0.00783 0.03097 -0.01235 0.02619 -297.46841 465.09584 -66.95380 0.00488 0.00000 0.00000 0.00000 + C 2.68878 2.64012 0.88294 -0.01623 0.02985 -0.00242 -279.47219 971.28814 -334.51509 -0.00174 0.00000 0.00000 0.00000 + C 1.77079 3.57325 1.79139 0.02835 -0.03507 0.01483 519.05636 709.00912 -16.71323 -0.00037 0.00000 0.00000 0.00000 + C 2.65952 4.46481 2.68468 0.00780 0.01182 -0.03512 -1111.53220 -14.96664 -343.98058 0.00517 0.00000 0.00000 0.00000 + C 3.59030 1.75617 1.78450 -0.02059 0.00271 -0.00128 -307.52463 133.08509 -484.79148 0.00108 0.00000 0.00000 0.00000 + C 4.47417 2.63644 2.67141 -0.03438 0.02286 -0.01532 216.61116 -233.94682 -543.95344 -0.00040 0.00000 0.00000 0.00000 + C 3.56546 0.03466 -0.03667 0.00821 -0.03038 0.03505 65.64370 275.93925 -374.82391 -0.00750 0.00000 0.00000 0.00000 + C 4.48808 0.88278 0.89808 -0.02558 0.00713 -0.00977 -446.14405 -20.09724 313.98770 0.00114 0.00000 0.00000 0.00000 +16 +time= 406.000 (fs) Energy= -92.34823 (Hartree) Temperature= 327.945 (Given Temp.= 697.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04697 3.57169 3.50351 0.01661 -0.00709 0.05464 581.56426 -308.74550 760.12695 0.00530 0.00000 0.00000 0.00000 + C 0.90479 4.43305 4.42587 -0.04277 0.00820 -0.00155 -34.85391 -1.12072 -654.85009 -0.00335 0.00000 0.00000 0.00000 + C 0.02703 1.80223 1.79506 -0.00326 -0.02691 0.00852 -641.42864 -330.14771 -23.42958 -0.00154 0.00000 0.00000 0.00000 + C 0.89564 2.66740 2.73868 -0.00929 0.02643 -0.06059 214.26758 200.33152 -33.97301 -0.00255 0.00000 0.00000 0.00000 + C 1.74728 -0.04115 1.75564 0.02330 0.01891 0.01408 65.73495 -336.32497 479.64529 -0.00000 0.00000 0.00000 0.00000 + C 2.60550 0.90716 2.67261 0.02671 -0.01097 -0.03373 595.73327 -1265.50071 316.79105 -0.00492 0.00000 0.00000 0.00000 + C 1.79271 1.80559 3.58774 -0.00266 -0.01921 0.02124 62.57629 251.60628 335.25257 0.00147 0.00000 0.00000 0.00000 + C 2.68761 2.66949 4.47024 0.01348 0.02091 -0.02066 867.76129 -458.75822 604.73065 0.00447 0.00000 0.00000 0.00000 + C 1.76476 1.77795 -0.00742 0.02792 -0.01176 0.02054 -166.89696 409.66106 41.30797 0.00433 0.00000 0.00000 0.00000 + C 2.68535 2.65096 0.87953 -0.01189 0.02240 0.00226 -343.27817 1084.30755 -341.25074 -0.00287 0.00000 0.00000 0.00000 + C 1.77709 3.57883 1.79183 0.01628 -0.03685 0.01176 630.55559 557.61083 44.28264 -0.00036 0.00000 0.00000 0.00000 + C 2.64883 4.46515 2.67983 0.01792 0.01353 -0.02741 -1068.06683 33.87393 -485.13383 0.00471 0.00000 0.00000 0.00000 + C 3.58641 1.75760 1.77965 -0.02079 -0.00030 0.00162 -388.99001 142.95598 -485.29823 0.00095 0.00000 0.00000 0.00000 + C 4.47490 2.63506 2.66539 -0.03784 0.02410 -0.01144 73.14818 -137.47325 -601.64712 0.00063 0.00000 0.00000 0.00000 + C 3.56645 0.03614 -0.03894 0.00631 -0.03261 0.03485 98.88880 148.23076 -227.01307 -0.00880 0.00000 0.00000 0.00000 + C 4.48261 0.88287 0.90078 -0.02054 0.01130 -0.01368 -546.71571 9.49316 270.45854 0.00254 0.00000 0.00000 0.00000 +16 +time= 407.000 (fs) Energy= -92.35090 (Hartree) Temperature= 358.396 (Given Temp.= 697.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04052 3.56833 3.51329 0.01528 -0.00392 0.04232 645.21213 -335.36805 978.60439 0.00710 0.00000 0.00000 0.00000 + C 0.90269 4.43337 4.41931 -0.03834 0.00663 0.01008 -210.51966 32.63981 -655.88140 -0.00516 0.00000 0.00000 0.00000 + C 0.02054 1.79785 1.79518 0.00262 -0.02429 0.00710 -649.35296 -438.21919 11.73343 -0.00054 0.00000 0.00000 0.00000 + C 0.89739 2.67047 2.73585 -0.00742 0.02019 -0.05458 174.34807 307.45844 -283.25318 -0.00353 0.00000 0.00000 0.00000 + C 1.74889 -0.04371 1.76098 0.02639 0.01866 0.00684 161.26131 -255.67088 533.48407 -0.00001 0.00000 0.00000 0.00000 + C 2.61251 0.89416 2.67437 0.02028 -0.00000 -0.02906 700.84048 -1300.11110 175.15320 -0.00455 0.00000 0.00000 0.00000 + C 1.79322 1.80729 3.59193 0.00008 -0.02400 0.01667 51.21358 170.37741 419.77213 0.00088 0.00000 0.00000 0.00000 + C 2.69677 2.66580 4.47538 0.00429 0.02392 -0.02370 916.13033 -368.86430 514.50609 0.00571 0.00000 0.00000 0.00000 + C 1.76425 1.78153 -0.00617 0.02250 -0.00980 0.01289 -50.40896 357.80428 125.40411 0.00363 0.00000 0.00000 0.00000 + C 2.68146 2.66263 0.87624 -0.00692 0.01315 0.00783 -389.23272 1167.45209 -329.20539 -0.00403 0.00000 0.00000 0.00000 + C 1.78402 3.58284 1.79275 0.00264 -0.03630 0.00680 692.45175 401.22056 92.23244 -0.00036 0.00000 0.00000 0.00000 + C 2.63898 4.46604 2.67389 0.02822 0.01373 -0.01715 -985.22491 89.28578 -594.02601 0.00414 0.00000 0.00000 0.00000 + C 3.58170 1.75900 1.77490 -0.02067 -0.00254 0.00379 -471.21625 140.49499 -474.67994 0.00101 0.00000 0.00000 0.00000 + C 4.47407 2.63469 2.65895 -0.03885 0.02376 -0.00593 -83.12020 -37.11957 -643.84769 0.00166 0.00000 0.00000 0.00000 + C 3.56769 0.03626 -0.03976 0.00388 -0.03292 0.03258 124.18230 12.72055 -81.74860 -0.00979 0.00000 0.00000 0.00000 + C 4.47635 0.88343 0.90290 -0.01439 0.01393 -0.01606 -626.56429 55.89918 211.75236 0.00384 0.00000 0.00000 0.00000 +16 +time= 408.000 (fs) Energy= -92.35284 (Hartree) Temperature= 384.869 (Given Temp.= 697.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03348 3.56484 3.52475 0.01301 -0.00026 0.02700 703.92414 -349.29628 1146.26629 0.00870 0.00000 0.00000 0.00000 + C 0.89902 4.43397 4.41321 -0.03142 0.00489 0.02212 -366.97866 59.69829 -610.02467 -0.00651 0.00000 0.00000 0.00000 + C 0.01420 1.79249 1.79558 0.00810 -0.01999 0.00448 -634.07751 -535.38687 40.81869 0.00039 0.00000 0.00000 0.00000 + C 0.89881 2.67436 2.73079 -0.00461 0.01225 -0.04532 142.69943 388.54067 -506.35192 -0.00436 0.00000 0.00000 0.00000 + C 1.75158 -0.04548 1.76656 0.02790 0.01836 -0.00103 269.02202 -177.11473 557.96547 0.00011 0.00000 0.00000 0.00000 + C 2.62030 0.88125 2.67491 0.01402 0.01027 -0.02232 779.78750 -1291.39129 54.11438 -0.00436 0.00000 0.00000 0.00000 + C 1.79374 1.80799 3.59679 0.00225 -0.02667 0.00997 51.30236 70.29676 485.52550 0.00023 0.00000 0.00000 0.00000 + C 2.70605 2.66312 4.47951 -0.00500 0.02508 -0.02525 927.72148 -267.86258 413.24291 0.00663 0.00000 0.00000 0.00000 + C 1.76468 1.78468 -0.00439 0.01531 -0.00677 0.00402 42.74759 314.94033 177.54717 0.00278 0.00000 0.00000 0.00000 + C 2.67731 2.67477 0.87329 -0.00185 0.00249 0.01377 -415.02304 1213.69827 -294.81157 -0.00521 0.00000 0.00000 0.00000 + C 1.79101 3.58533 1.79395 -0.01160 -0.03357 0.00057 698.76403 248.87794 119.52609 -0.00030 0.00000 0.00000 0.00000 + C 2.63036 4.46749 2.66728 0.03794 0.01250 -0.00523 -862.17388 145.20908 -660.79536 0.00354 0.00000 0.00000 0.00000 + C 3.57616 1.76029 1.77034 -0.02026 -0.00394 0.00539 -553.09388 129.01749 -455.96378 0.00116 0.00000 0.00000 0.00000 + C 4.47164 2.63530 2.65231 -0.03751 0.02207 0.00068 -242.53698 60.99276 -664.04441 0.00262 0.00000 0.00000 0.00000 + C 3.56909 0.03503 -0.03923 0.00112 -0.03139 0.02862 139.45108 -123.07343 52.93416 -0.01036 0.00000 0.00000 0.00000 + C 4.46953 0.88456 0.90434 -0.00758 0.01494 -0.01705 -681.53570 112.85361 144.05105 0.00494 0.00000 0.00000 0.00000 +16 +time= 409.000 (fs) Energy= -92.35349 (Hartree) Temperature= 398.549 (Given Temp.= 696.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02594 3.56135 3.53727 0.00983 0.00357 0.00980 753.90337 -348.59527 1251.49414 0.00993 0.00000 0.00000 0.00000 + C 0.89407 4.43476 4.40805 -0.02242 0.00326 0.03361 -494.59305 79.47153 -515.73792 -0.00725 0.00000 0.00000 0.00000 + C 0.00823 1.78634 1.79617 0.01307 -0.01405 0.00101 -597.28753 -615.08000 58.95808 0.00123 0.00000 0.00000 0.00000 + C 0.90004 2.67873 2.72388 -0.00122 0.00306 -0.03369 122.97482 436.95665 -690.69675 -0.00506 0.00000 0.00000 0.00000 + C 1.75541 -0.04648 1.77207 0.02759 0.01800 -0.00892 382.70453 -100.52649 550.67830 0.00028 0.00000 0.00000 0.00000 + C 2.62864 0.86882 2.67452 0.00822 0.01953 -0.01415 833.57060 -1242.31736 -38.30392 -0.00428 0.00000 0.00000 0.00000 + C 1.79434 1.80759 3.60203 0.00384 -0.02729 0.00172 60.36292 -40.13418 523.98986 -0.00043 0.00000 0.00000 0.00000 + C 2.71507 2.66149 4.48258 -0.01394 0.02430 -0.02541 902.27800 -163.07813 306.83798 0.00721 0.00000 0.00000 0.00000 + C 1.76574 1.78753 -0.00246 0.00705 -0.00323 -0.00506 105.70773 285.29091 193.09471 0.00178 0.00000 0.00000 0.00000 + C 2.67310 2.68695 0.87092 0.00290 -0.00902 0.01946 -420.42211 1217.52607 -236.58456 -0.00629 0.00000 0.00000 0.00000 + C 1.79748 3.58642 1.79516 -0.02534 -0.02882 -0.00606 647.32324 109.06219 121.14037 -0.00012 0.00000 0.00000 0.00000 + C 2.62335 4.46945 2.66049 0.04611 0.00990 0.00731 -701.17062 195.91022 -678.98673 0.00294 0.00000 0.00000 0.00000 + C 3.56983 1.76141 1.76603 -0.01944 -0.00439 0.00656 -633.67979 112.04350 -431.44659 0.00127 0.00000 0.00000 0.00000 + C 4.46769 2.63682 2.64573 -0.03397 0.01930 0.00773 -395.88858 151.59822 -657.86791 0.00350 0.00000 0.00000 0.00000 + C 3.57052 0.03251 -0.03752 -0.00172 -0.02823 0.02343 143.39374 -251.91695 170.57325 -0.01051 0.00000 0.00000 0.00000 + C 4.46244 0.88630 0.90507 -0.00061 0.01447 -0.01697 -709.17726 173.78909 72.85769 0.00580 0.00000 0.00000 0.00000 +16 +time= 410.000 (fs) Energy= -92.35262 (Hartree) Temperature= 394.082 (Given Temp.= 696.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01802 3.55803 3.55014 0.00601 0.00704 -0.00806 791.61054 -332.63771 1287.07242 0.01074 0.00000 0.00000 0.00000 + C 0.88822 4.43569 4.40430 -0.01175 0.00205 0.04376 -585.19382 92.52205 -375.17733 -0.00738 0.00000 0.00000 0.00000 + C 0.00281 1.77963 1.79680 0.01749 -0.00692 -0.00292 -541.05855 -670.82990 62.78653 0.00200 0.00000 0.00000 0.00000 + C 0.90122 2.68320 2.71561 0.00240 -0.00677 -0.02063 117.50071 447.81943 -827.18669 -0.00566 0.00000 0.00000 0.00000 + C 1.76036 -0.04674 1.77718 0.02537 0.01747 -0.01617 495.10688 -25.97029 511.66403 0.00048 0.00000 0.00000 0.00000 + C 2.63728 0.85725 2.67356 0.00300 0.02747 -0.00518 864.31797 -1157.08094 -96.62886 -0.00412 0.00000 0.00000 0.00000 + C 1.79510 1.80607 3.60732 0.00496 -0.02592 -0.00731 75.97758 -152.68887 529.01267 -0.00111 0.00000 0.00000 0.00000 + C 2.72349 2.66087 4.48459 -0.02208 0.02168 -0.02434 841.31431 -62.25555 200.70428 0.00740 0.00000 0.00000 0.00000 + C 1.76708 1.79024 -0.00075 -0.00151 0.00039 -0.01344 134.39597 270.78660 171.38578 0.00067 0.00000 0.00000 0.00000 + C 2.66904 2.69870 0.86937 0.00686 -0.02079 0.02425 -406.84660 1175.55945 -155.47348 -0.00720 0.00000 0.00000 0.00000 + C 1.80288 3.58632 1.79611 -0.03747 -0.02233 -0.01222 540.29617 -10.35798 95.58156 0.00017 0.00000 0.00000 0.00000 + C 2.61827 4.47181 2.65403 0.05196 0.00604 0.01930 -508.20361 235.92345 -646.32108 0.00239 0.00000 0.00000 0.00000 + C 3.56271 1.76235 1.76200 -0.01812 -0.00398 0.00753 -711.46676 93.42366 -402.84388 0.00127 0.00000 0.00000 0.00000 + C 4.46234 2.63912 2.63950 -0.02860 0.01566 0.01447 -534.55318 230.57028 -623.56344 0.00423 0.00000 0.00000 0.00000 + C 3.57188 0.02884 -0.03486 -0.00439 -0.02360 0.01745 135.78200 -367.54743 266.52756 -0.01025 0.00000 0.00000 0.00000 + C 4.45535 0.88863 0.90510 0.00596 0.01269 -0.01604 -708.97961 232.76374 2.45993 0.00638 0.00000 0.00000 0.00000 +16 +time= 411.000 (fs) Energy= -92.35043 (Hartree) Temperature= 371.482 (Given Temp.= 696.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00988 3.55500 3.56265 0.00177 0.00988 -0.02506 814.57094 -302.82040 1250.65937 0.01127 0.00000 0.00000 0.00000 + C 0.88189 4.43670 4.40236 0.00001 0.00142 0.05170 -632.37805 100.70839 -193.71572 -0.00703 0.00000 0.00000 0.00000 + C -0.00186 1.77265 1.79731 0.02127 0.00115 -0.00684 -467.56831 -697.89245 50.45759 0.00273 0.00000 0.00000 0.00000 + C 0.90249 2.68739 2.70650 0.00574 -0.01656 -0.00717 127.13097 418.78380 -910.57464 -0.00620 0.00000 0.00000 0.00000 + C 1.76634 -0.04628 1.78162 0.02137 0.01667 -0.02220 598.67787 46.17124 443.56226 0.00072 0.00000 0.00000 0.00000 + C 2.64603 0.84684 2.67238 -0.00152 0.03400 0.00382 874.64986 -1040.95537 -117.92012 -0.00390 0.00000 0.00000 0.00000 + C 1.79606 1.80347 3.61229 0.00576 -0.02301 -0.01644 96.24635 -259.41537 497.46946 -0.00176 0.00000 0.00000 0.00000 + C 2.73097 2.66114 4.48559 -0.02920 0.01736 -0.02231 748.12659 27.36103 99.58872 0.00716 0.00000 0.00000 0.00000 + C 1.76836 1.79295 0.00041 -0.00963 0.00369 -0.02027 127.81416 271.72742 115.38283 -0.00049 0.00000 0.00000 0.00000 + C 2.66526 2.70957 0.86882 0.00974 -0.03196 0.02745 -377.57967 1086.89554 -55.06692 -0.00788 0.00000 0.00000 0.00000 + C 1.80673 3.58529 1.79656 -0.04697 -0.01441 -0.01711 384.26402 -102.60363 44.79395 0.00055 0.00000 0.00000 0.00000 + C 2.61534 4.47441 2.64838 0.05479 0.00112 0.02990 -292.46826 260.25698 -565.22313 0.00191 0.00000 0.00000 0.00000 + C 3.55487 1.76312 1.75829 -0.01621 -0.00285 0.00844 -784.64510 76.72769 -370.90220 0.00115 0.00000 0.00000 0.00000 + C 4.45583 2.64207 2.63387 -0.02181 0.01160 0.02024 -651.42557 294.65405 -562.44830 0.00471 0.00000 0.00000 0.00000 + C 3.57305 0.02420 -0.03148 -0.00670 -0.01774 0.01115 117.29631 -464.17774 337.84821 -0.00961 0.00000 0.00000 0.00000 + C 4.44852 0.89147 0.90446 0.01172 0.00977 -0.01458 -682.71210 284.57881 -63.91137 0.00667 0.00000 0.00000 0.00000 +16 +time= 412.000 (fs) Energy= -92.34752 (Hartree) Temperature= 336.162 (Given Temp.= 695.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00167 3.55238 3.57411 -0.00256 0.01173 -0.03986 821.21635 -261.79498 1145.93861 0.01161 0.00000 0.00000 0.00000 + C 0.87558 4.43776 4.40256 0.01213 0.00135 0.05669 -631.86138 106.47664 19.91569 -0.00627 0.00000 0.00000 0.00000 + C -0.00565 1.76573 1.79753 0.02434 0.00964 -0.01021 -379.35373 -692.64322 21.95812 0.00339 0.00000 0.00000 0.00000 + C 0.90400 2.69089 2.69710 0.00852 -0.02561 0.00566 150.70691 349.97010 -939.70232 -0.00670 0.00000 0.00000 0.00000 + C 1.77321 -0.04513 1.78513 0.01583 0.01560 -0.02650 686.51618 115.00694 351.28303 0.00103 0.00000 0.00000 0.00000 + C 2.65471 0.83785 2.67136 -0.00540 0.03901 0.01212 867.65087 -899.67088 -102.21758 -0.00360 0.00000 0.00000 0.00000 + C 1.79726 1.79993 3.61658 0.00637 -0.01901 -0.02497 119.93783 -354.35218 428.94561 -0.00234 0.00000 0.00000 0.00000 + C 2.73723 2.66213 4.48566 -0.03503 0.01175 -0.01959 626.84410 99.05608 7.12485 0.00658 0.00000 0.00000 0.00000 + C 1.76924 1.79582 0.00072 -0.01666 0.00633 -0.02495 87.86802 286.72384 31.33454 -0.00163 0.00000 0.00000 0.00000 + C 2.66189 2.71911 0.86940 0.01129 -0.04183 0.02846 -337.05256 953.93614 58.22631 -0.00832 0.00000 0.00000 0.00000 + C 1.80862 3.58367 1.79630 -0.05305 -0.00548 -0.02022 189.81857 -162.11279 -26.13934 0.00095 0.00000 0.00000 0.00000 + C 2.61468 4.47706 2.64396 0.05434 -0.00465 0.03824 -65.81906 264.66182 -441.38748 0.00151 0.00000 0.00000 0.00000 + C 3.54636 1.76376 1.75493 -0.01356 -0.00116 0.00951 -851.08099 64.87094 -335.90727 0.00092 0.00000 0.00000 0.00000 + C 4.44841 2.64549 2.62909 -0.01404 0.00727 0.02448 -741.10074 342.33372 -478.54461 0.00491 0.00000 0.00000 0.00000 + C 3.57395 0.01883 -0.02764 -0.00848 -0.01096 0.00497 89.48645 -537.17562 383.49049 -0.00867 0.00000 0.00000 0.00000 + C 4.44219 0.89472 0.90321 0.01625 0.00606 -0.01278 -633.77682 324.71344 -124.31865 0.00664 0.00000 0.00000 0.00000 +16 +time= 413.000 (fs) Energy= -92.34463 (Hartree) Temperature= 297.284 (Given Temp.= 695.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00645 3.55025 3.58392 -0.00673 0.01248 -0.05135 811.31586 -213.53995 981.87041 0.01170 0.00000 0.00000 0.00000 + C 0.86975 4.43888 4.40510 0.02387 0.00173 0.05818 -582.34623 112.16659 254.16106 -0.00517 0.00000 0.00000 0.00000 + C -0.00845 1.75919 1.79732 0.02668 0.01801 -0.01264 -279.09806 -653.42048 -20.52977 0.00391 0.00000 0.00000 0.00000 + C 0.90586 2.69334 2.68793 0.01042 -0.03335 0.01697 186.02661 244.34982 -917.47943 -0.00707 0.00000 0.00000 0.00000 + C 1.78073 -0.04333 1.78755 0.00902 0.01429 -0.02877 752.56156 179.63242 241.73751 0.00131 0.00000 0.00000 0.00000 + C 2.66317 0.83045 2.67083 -0.00870 0.04248 0.01903 846.06254 -739.16300 -52.44632 -0.00318 0.00000 0.00000 0.00000 + C 1.79872 1.79559 3.61984 0.00686 -0.01428 -0.03240 146.34275 -433.32126 325.79766 -0.00287 0.00000 0.00000 0.00000 + C 2.74206 2.66361 4.48492 -0.03947 0.00528 -0.01662 482.47435 147.75622 -74.16249 0.00574 0.00000 0.00000 0.00000 + C 1.76943 1.79895 0.00000 -0.02212 0.00807 -0.02716 18.96947 313.17207 -72.10374 -0.00268 0.00000 0.00000 0.00000 + C 2.65898 2.72693 0.87116 0.01143 -0.04967 0.02708 -290.75277 781.79851 175.73420 -0.00848 0.00000 0.00000 0.00000 + C 1.80833 3.58182 1.79520 -0.05532 0.00375 -0.02124 -29.50188 -184.95982 -110.09284 0.00135 0.00000 0.00000 0.00000 + C 2.61627 4.47952 2.64112 0.05059 -0.01089 0.04390 158.79923 245.64595 -283.89993 0.00119 0.00000 0.00000 0.00000 + C 3.53728 1.76437 1.75196 -0.01015 0.00080 0.01082 -908.04829 60.10589 -297.14490 0.00057 0.00000 0.00000 0.00000 + C 4.44042 2.64922 2.62531 -0.00582 0.00306 0.02685 -799.96512 372.73027 -378.01729 0.00485 0.00000 0.00000 0.00000 + C 3.57449 0.01300 -0.02360 -0.00964 -0.00354 -0.00082 54.41766 -583.03406 404.14100 -0.00752 0.00000 0.00000 0.00000 + C 4.43651 0.89822 0.90144 0.01930 0.00184 -0.01078 -567.25767 350.08082 -177.56515 0.00635 0.00000 0.00000 0.00000 +16 +time= 414.000 (fs) Energy= -92.34254 (Hartree) Temperature= 265.041 (Given Temp.= 695.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01430 3.54862 3.59164 -0.01035 0.01206 -0.05847 785.71658 -162.50258 771.77621 0.01141 0.00000 0.00000 0.00000 + C 0.86490 4.44008 4.41006 0.03455 0.00228 0.05578 -485.25034 119.65080 495.48473 -0.00383 0.00000 0.00000 0.00000 + C -0.01014 1.75339 1.79659 0.02814 0.02565 -0.01354 -169.47306 -580.72767 -73.19362 0.00425 0.00000 0.00000 0.00000 + C 0.90815 2.69440 2.67943 0.01122 -0.03924 0.02607 229.66261 106.96492 -850.10733 -0.00724 0.00000 0.00000 0.00000 + C 1.78865 -0.04094 1.78878 0.00146 0.01284 -0.02878 791.98364 239.30234 123.04177 0.00146 0.00000 0.00000 0.00000 + C 2.67129 0.82480 2.67109 -0.01145 0.04442 0.02396 812.39560 -565.41383 25.94090 -0.00255 0.00000 0.00000 0.00000 + C 1.80048 1.79066 3.62176 0.00719 -0.00926 -0.03825 175.09096 -493.72058 192.28836 -0.00331 0.00000 0.00000 0.00000 + C 2.74526 2.66531 4.48348 -0.04238 -0.00148 -0.01368 320.39100 170.02136 -143.48332 0.00475 0.00000 0.00000 0.00000 + C 1.76870 1.80243 -0.00185 -0.02557 0.00870 -0.02666 -72.61159 347.45471 -185.01955 -0.00358 0.00000 0.00000 0.00000 + C 2.65654 2.73271 0.87404 0.01024 -0.05489 0.02318 -244.31208 578.36418 288.08272 -0.00831 0.00000 0.00000 0.00000 + C 1.80574 3.58012 1.79321 -0.05368 0.01256 -0.02012 -258.70564 -169.96192 -198.60496 0.00169 0.00000 0.00000 0.00000 + C 2.61996 4.48153 2.64009 0.04384 -0.01696 0.04659 368.65205 201.24808 -103.21827 0.00091 0.00000 0.00000 0.00000 + C 3.52775 1.76500 1.74943 -0.00583 0.00274 0.01238 -952.71496 63.56665 -253.44987 0.00011 0.00000 0.00000 0.00000 + C 4.43215 2.65308 2.62262 0.00240 -0.00090 0.02724 -826.40337 386.46319 -268.18862 0.00461 0.00000 0.00000 0.00000 + C 3.57464 0.00700 -0.01958 -0.01022 0.00411 -0.00579 14.61053 -599.39041 401.63730 -0.00623 0.00000 0.00000 0.00000 + C 4.43162 0.90181 0.89921 0.02081 -0.00250 -0.00872 -489.03195 358.68079 -222.98644 0.00586 0.00000 0.00000 0.00000 +16 +time= 415.000 (fs) Energy= -92.34175 (Hartree) Temperature= 247.961 (Given Temp.= 694.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02177 3.54749 3.59697 -0.01316 0.01063 -0.06080 746.57252 -113.36033 532.90301 0.01077 0.00000 0.00000 0.00000 + C 0.86145 4.44138 4.41735 0.04350 0.00273 0.04946 -344.52187 129.64820 728.82294 -0.00241 0.00000 0.00000 0.00000 + C -0.01068 1.74861 1.79529 0.02862 0.03203 -0.01267 -53.78019 -477.29469 -129.99223 0.00439 0.00000 0.00000 0.00000 + C 0.91093 2.69385 2.67196 0.01089 -0.04285 0.03255 277.19716 -55.17909 -746.53610 -0.00714 0.00000 0.00000 0.00000 + C 1.79667 -0.03800 1.78882 -0.00644 0.01122 -0.02656 801.82552 293.65811 4.04448 0.00142 0.00000 0.00000 0.00000 + C 2.67898 0.82096 2.67234 -0.01392 0.04485 0.02644 768.82147 -384.12581 125.05722 -0.00176 0.00000 0.00000 0.00000 + C 1.80253 1.78531 3.62211 0.00728 -0.00435 -0.04224 205.64630 -534.56126 34.38413 -0.00361 0.00000 0.00000 0.00000 + C 2.74673 2.66696 4.48147 -0.04372 -0.00802 -0.01105 146.23503 164.68055 -201.19043 0.00371 0.00000 0.00000 0.00000 + C 1.76691 1.80628 -0.00482 -0.02685 0.00823 -0.02359 -179.05363 385.18877 -296.72717 -0.00429 0.00000 0.00000 0.00000 + C 2.65451 2.73625 0.87789 0.00775 -0.05714 0.01695 -203.15868 353.68377 385.27776 -0.00784 0.00000 0.00000 0.00000 + C 1.80092 3.57893 1.79038 -0.04850 0.01999 -0.01719 -482.55667 -118.78149 -283.27772 0.00195 0.00000 0.00000 0.00000 + C 2.62548 4.48285 2.64098 0.03475 -0.02216 0.04630 552.07181 131.89630 89.06985 0.00065 0.00000 0.00000 0.00000 + C 3.51793 1.76575 1.74739 -0.00064 0.00448 0.01423 -981.65970 75.21607 -203.70134 -0.00044 0.00000 0.00000 0.00000 + C 4.42395 2.65693 2.62106 0.01011 -0.00434 0.02564 -820.58645 384.61248 -156.92194 0.00425 0.00000 0.00000 0.00000 + C 3.57436 0.00115 -0.01579 -0.01020 0.01157 -0.00981 -27.77782 -585.31579 379.31964 -0.00488 0.00000 0.00000 0.00000 + C 4.42757 0.90531 0.89660 0.02084 -0.00669 -0.00670 -405.27478 350.03421 -260.53210 0.00523 0.00000 0.00000 0.00000 +16 +time= 416.000 (fs) Energy= -92.34241 (Hartree) Temperature= 250.623 (Given Temp.= 694.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02874 3.54679 3.59981 -0.01491 0.00830 -0.05820 697.13283 -70.09917 284.12323 0.00981 0.00000 0.00000 0.00000 + C 0.85979 4.44279 4.42673 0.05019 0.00297 0.03939 -166.53869 141.85735 938.91029 -0.00105 0.00000 0.00000 0.00000 + C -0.01003 1.74513 1.79345 0.02801 0.03655 -0.00987 64.49855 -347.80396 -183.72404 0.00436 0.00000 0.00000 0.00000 + C 0.91417 2.69152 2.66579 0.00941 -0.04382 0.03616 324.24335 -233.42235 -616.99268 -0.00682 0.00000 0.00000 0.00000 + C 1.80448 -0.03458 1.78776 -0.01412 0.00951 -0.02225 780.65884 342.22827 -106.37416 0.00119 0.00000 0.00000 0.00000 + C 2.68614 0.81895 2.67470 -0.01609 0.04384 0.02635 716.38383 -200.77670 235.39995 -0.00091 0.00000 0.00000 0.00000 + C 1.80490 1.77975 3.62070 0.00697 0.00026 -0.04410 237.23725 -556.41655 -140.88890 -0.00376 0.00000 0.00000 0.00000 + C 2.74638 2.66828 4.47898 -0.04336 -0.01373 -0.00898 -34.19961 132.52471 -248.69331 0.00268 0.00000 0.00000 0.00000 + C 1.76399 1.81050 -0.00879 -0.02581 0.00645 -0.01812 -291.80407 422.00296 -396.95511 -0.00475 0.00000 0.00000 0.00000 + C 2.65278 2.73744 0.88247 0.00413 -0.05612 0.00879 -172.50662 119.03954 458.07039 -0.00706 0.00000 0.00000 0.00000 + C 1.79404 3.57857 1.78681 -0.04015 0.02531 -0.01270 -687.25842 -36.71453 -356.82173 0.00215 0.00000 0.00000 0.00000 + C 2.63248 4.48325 2.64380 0.02402 -0.02581 0.04315 700.05908 40.81982 281.55154 0.00035 0.00000 0.00000 0.00000 + C 3.50802 1.76670 1.74593 0.00540 0.00567 0.01627 -991.30982 94.28067 -146.34348 -0.00107 0.00000 0.00000 0.00000 + C 4.41610 2.66062 2.62054 0.01685 -0.00709 0.02241 -784.47814 369.25680 -51.87011 0.00387 0.00000 0.00000 0.00000 + C 3.57365 -0.00427 -0.01238 -0.00978 0.01835 -0.01269 -70.36036 -541.47360 341.02583 -0.00349 0.00000 0.00000 0.00000 + C 4.42435 0.90856 0.89370 0.01947 -0.01039 -0.00478 -321.75800 324.69674 -290.41770 0.00451 0.00000 0.00000 0.00000 +16 +time= 417.000 (fs) Energy= -92.34426 (Hartree) Temperature= 272.606 (Given Temp.= 694.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03516 3.54642 3.60026 -0.01556 0.00534 -0.05113 641.52031 -36.32284 44.78324 0.00856 0.00000 0.00000 0.00000 + C 0.86019 4.44435 4.43784 0.05412 0.00287 0.02604 40.34791 155.42603 1110.89546 0.00011 0.00000 0.00000 0.00000 + C -0.00822 1.74314 1.79119 0.02628 0.03883 -0.00515 181.38568 -199.24437 -226.63030 0.00420 0.00000 0.00000 0.00000 + C 0.91783 2.68734 2.66107 0.00683 -0.04196 0.03687 366.25221 -417.63024 -472.66318 -0.00632 0.00000 0.00000 0.00000 + C 1.81177 -0.03073 1.78576 -0.02110 0.00768 -0.01612 729.12222 384.79653 -199.98006 0.00081 0.00000 0.00000 0.00000 + C 2.69270 0.81875 2.67816 -0.01803 0.04142 0.02367 656.05697 -20.60572 346.79339 -0.00004 0.00000 0.00000 0.00000 + C 1.80759 1.77414 3.61744 0.00617 0.00421 -0.04366 268.29905 -560.48603 -325.55174 -0.00379 0.00000 0.00000 0.00000 + C 2.74424 2.66905 4.47610 -0.04130 -0.01815 -0.00759 -214.68147 76.66343 -288.47388 0.00168 0.00000 0.00000 0.00000 + C 1.75998 1.81503 -0.01355 -0.02246 0.00339 -0.01067 -401.72447 452.61634 -476.08733 -0.00493 0.00000 0.00000 0.00000 + C 2.65121 2.73631 0.88746 -0.00043 -0.05176 -0.00074 -156.99819 -113.02501 498.55883 -0.00597 0.00000 0.00000 0.00000 + C 1.78544 3.57925 1.78268 -0.02932 0.02779 -0.00713 -860.38717 68.00809 -413.06924 0.00235 0.00000 0.00000 0.00000 + C 2.64054 4.48259 2.64843 0.01235 -0.02727 0.03739 806.17783 -66.08862 463.13933 -0.00003 0.00000 0.00000 0.00000 + C 3.49824 1.76788 1.74512 0.01211 0.00618 0.01842 -978.03669 118.61387 -80.33155 -0.00179 0.00000 0.00000 0.00000 + C 4.40888 2.66405 2.62094 0.02231 -0.00894 0.01781 -721.72876 343.11065 40.52115 0.00350 0.00000 0.00000 0.00000 + C 3.57254 -0.00897 -0.00947 -0.00904 0.02390 -0.01433 -111.70328 -470.28728 291.23276 -0.00209 0.00000 0.00000 0.00000 + C 4.42191 0.91140 0.89057 0.01698 -0.01326 -0.00309 -243.90214 284.45516 -313.13689 0.00374 0.00000 0.00000 0.00000 +16 +time= 418.000 (fs) Energy= -92.34670 (Hartree) Temperature= 308.486 (Given Temp.= 693.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04100 3.54628 3.59859 -0.01514 0.00181 -0.04036 584.01406 -14.60856 -167.45714 0.00705 0.00000 0.00000 0.00000 + C 0.86285 4.44604 4.45016 0.05510 0.00254 0.01039 265.83476 169.03464 1231.45581 0.00108 0.00000 0.00000 0.00000 + C -0.00529 1.74274 1.78868 0.02349 0.03858 0.00113 292.71949 -40.10888 -250.72743 0.00395 0.00000 0.00000 0.00000 + C 0.92182 2.68137 2.65782 0.00343 -0.03716 0.03479 398.78163 -596.81703 -324.83036 -0.00568 0.00000 0.00000 0.00000 + C 1.81827 -0.02652 1.78306 -0.02699 0.00564 -0.00864 649.56967 420.94716 -269.41068 0.00031 0.00000 0.00000 0.00000 + C 2.69859 0.82026 2.68265 -0.01961 0.03777 0.01853 588.45466 151.29082 448.92538 0.00080 0.00000 0.00000 0.00000 + C 1.81056 1.76865 3.61233 0.00473 0.00741 -0.04088 296.97414 -549.33334 -510.89321 -0.00375 0.00000 0.00000 0.00000 + C 2.74035 2.66907 4.47286 -0.03756 -0.02088 -0.00683 -388.78894 2.00127 -323.39585 0.00071 0.00000 0.00000 0.00000 + C 1.75498 1.81974 -0.01881 -0.01694 -0.00089 -0.00169 -499.55921 471.71230 -525.91419 -0.00485 0.00000 0.00000 0.00000 + C 2.64961 2.73301 0.89247 -0.00560 -0.04423 -0.01091 -160.51092 -329.57475 500.91887 -0.00452 0.00000 0.00000 0.00000 + C 1.77552 3.58109 1.77821 -0.01672 0.02701 -0.00086 -991.91324 184.22486 -447.46993 0.00257 0.00000 0.00000 0.00000 + C 2.64921 4.48079 2.65466 0.00047 -0.02613 0.02935 866.56709 -180.25627 623.60599 -0.00049 0.00000 0.00000 0.00000 + C 3.48885 1.76934 1.74508 0.01927 0.00597 0.02036 -938.60495 145.56047 -4.81698 -0.00256 0.00000 0.00000 0.00000 + C 4.40251 2.66715 2.62209 0.02615 -0.00972 0.01228 -637.01685 309.70631 114.87980 0.00316 0.00000 0.00000 0.00000 + C 3.57103 -0.01273 -0.00712 -0.00807 0.02779 -0.01473 -150.49521 -376.23593 234.75872 -0.00070 0.00000 0.00000 0.00000 + C 4.42015 0.91372 0.88727 0.01360 -0.01511 -0.00165 -176.02618 232.45694 -329.62879 0.00290 0.00000 0.00000 0.00000 +16 +time= 419.000 (fs) Energy= -92.34895 (Hartree) Temperature= 349.201 (Given Temp.= 693.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04628 3.54620 3.59521 -0.01388 -0.00208 -0.02697 528.71586 -7.36796 -337.66605 0.00534 0.00000 0.00000 0.00000 + C 0.86784 4.44786 4.46306 0.05301 0.00216 -0.00655 498.71863 181.68936 1290.67328 0.00185 0.00000 0.00000 0.00000 + C -0.00135 1.74394 1.78618 0.01977 0.03571 0.00839 394.39748 119.79862 -249.36303 0.00367 0.00000 0.00000 0.00000 + C 0.92600 2.67378 2.65597 -0.00056 -0.02956 0.03036 418.37827 -759.37396 -184.35784 -0.00494 0.00000 0.00000 0.00000 + C 1.82372 -0.02203 1.77997 -0.03140 0.00337 -0.00036 545.84337 449.82014 -308.96071 -0.00031 0.00000 0.00000 0.00000 + C 2.70373 0.82336 2.68797 -0.02076 0.03292 0.01141 514.60602 310.34859 531.80840 0.00164 0.00000 0.00000 0.00000 + C 1.81376 1.76339 3.60546 0.00267 0.00972 -0.03580 320.64490 -525.75655 -687.76716 -0.00370 0.00000 0.00000 0.00000 + C 2.73485 2.66822 4.46930 -0.03222 -0.02174 -0.00656 -550.06813 -84.97543 -356.12746 -0.00021 0.00000 0.00000 0.00000 + C 1.74922 1.82448 -0.02421 -0.00962 -0.00622 0.00816 -576.49135 474.05918 -539.88777 -0.00457 0.00000 0.00000 0.00000 + C 2.64775 2.72783 0.89709 -0.01105 -0.03404 -0.02100 -185.80949 -518.05920 461.98993 -0.00272 0.00000 0.00000 0.00000 + C 1.76478 3.58408 1.77364 -0.00313 0.02296 0.00580 -1074.32491 298.94187 -456.94995 0.00284 0.00000 0.00000 0.00000 + C 2.65801 4.47788 2.66220 -0.01102 -0.02241 0.01948 879.95330 -291.44552 753.80819 -0.00098 0.00000 0.00000 0.00000 + C 3.48015 1.77106 1.74587 0.02658 0.00505 0.02190 -870.56228 172.18875 79.77986 -0.00336 0.00000 0.00000 0.00000 + C 4.39715 2.66988 2.62377 0.02833 -0.00937 0.00631 -536.42407 273.20741 167.42344 0.00280 0.00000 0.00000 0.00000 + C 3.56917 -0.01539 -0.00536 -0.00701 0.02965 -0.01396 -185.95658 -265.59404 176.45687 0.00065 0.00000 0.00000 0.00000 + C 4.41894 0.91545 0.88386 0.00966 -0.01580 -0.00052 -121.62103 172.51874 -340.86001 0.00199 0.00000 0.00000 0.00000 +16 +time= 420.000 (fs) Energy= -92.35024 (Hartree) Temperature= 384.330 (Given Temp.= 693.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05107 3.54604 3.59066 -0.01204 -0.00613 -0.01222 478.85950 -16.23410 -454.98138 0.00353 0.00000 0.00000 0.00000 + C 0.87511 4.44979 4.47589 0.04789 0.00205 -0.02355 727.02355 193.27079 1282.37891 0.00250 0.00000 0.00000 0.00000 + C 0.00348 1.74664 1.78400 0.01540 0.03035 0.01580 482.72691 270.21918 -218.12143 0.00345 0.00000 0.00000 0.00000 + C 0.93023 2.66484 2.65537 -0.00496 -0.01942 0.02410 422.35323 -893.74104 -60.64436 -0.00416 0.00000 0.00000 0.00000 + C 1.82796 -0.01732 1.77682 -0.03408 0.00065 0.00811 423.25321 470.39224 -315.04575 -0.00102 0.00000 0.00000 0.00000 + C 2.70809 0.82788 2.69384 -0.02116 0.02701 0.00279 435.87247 451.97604 587.13606 0.00250 0.00000 0.00000 0.00000 + C 1.81713 1.75846 3.59699 -0.00016 0.01118 -0.02853 336.63960 -493.09281 -847.01545 -0.00373 0.00000 0.00000 0.00000 + C 2.72793 2.66645 4.46541 -0.02548 -0.02068 -0.00652 -692.18908 -176.87001 -388.72050 -0.00112 0.00000 0.00000 0.00000 + C 1.74297 1.82903 -0.02934 -0.00092 -0.01232 0.01818 -624.89417 455.04665 -513.87560 -0.00417 0.00000 0.00000 0.00000 + C 2.64540 2.72116 0.90090 -0.01612 -0.02183 -0.03017 -234.40217 -667.55598 381.30306 -0.00064 0.00000 0.00000 0.00000 + C 1.75375 3.58807 1.76924 0.01071 0.01597 0.01229 -1103.04530 398.88373 -439.55980 0.00311 0.00000 0.00000 0.00000 + C 2.66648 4.47399 2.67066 -0.02160 -0.01633 0.00841 847.19945 -389.16952 846.02060 -0.00138 0.00000 0.00000 0.00000 + C 3.47242 1.77302 1.74760 0.03351 0.00366 0.02270 -772.50323 195.67094 172.14824 -0.00417 0.00000 0.00000 0.00000 + C 4.39289 2.67226 2.62573 0.02886 -0.00788 0.00035 -426.16531 238.12255 196.13014 0.00238 0.00000 0.00000 0.00000 + C 3.56700 -0.01685 -0.00415 -0.00591 0.02930 -0.01220 -217.72951 -146.08406 120.91008 0.00189 0.00000 0.00000 0.00000 + C 4.41811 0.91654 0.88038 0.00546 -0.01530 0.00032 -82.99914 109.16541 -348.06283 0.00102 0.00000 0.00000 0.00000 +16 +time= 421.000 (fs) Energy= -92.35006 (Hartree) Temperature= 404.970 (Given Temp.= 692.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05544 3.54562 3.58553 -0.01004 -0.01008 0.00259 436.59415 -42.13886 -513.26335 0.00174 0.00000 0.00000 0.00000 + C 0.88449 4.45184 4.48794 0.03989 0.00241 -0.03933 938.59024 204.86655 1205.11141 0.00301 0.00000 0.00000 0.00000 + C 0.00903 1.75065 1.78245 0.01066 0.02278 0.02248 554.92957 401.05258 -155.76023 0.00336 0.00000 0.00000 0.00000 + C 0.93431 2.65495 2.65576 -0.00943 -0.00730 0.01662 408.71120 -989.30429 38.86745 -0.00340 0.00000 0.00000 0.00000 + C 1.83084 -0.01252 1.77396 -0.03486 -0.00251 0.01610 288.23517 480.68955 -286.31762 -0.00174 0.00000 0.00000 0.00000 + C 2.71164 0.83360 2.69993 -0.02060 0.02017 -0.00660 354.89895 571.84552 608.33898 0.00339 0.00000 0.00000 0.00000 + C 1.82055 1.75392 3.58719 -0.00366 0.01184 -0.01941 341.59183 -454.56537 -979.66733 -0.00383 0.00000 0.00000 0.00000 + C 2.71983 2.66379 4.46119 -0.01764 -0.01785 -0.00629 -809.48693 -266.02508 -422.17800 -0.00207 0.00000 0.00000 0.00000 + C 1.73658 1.83314 -0.03381 0.00852 -0.01882 0.02755 -638.74598 411.02357 -446.41863 -0.00366 0.00000 0.00000 0.00000 + C 2.64235 2.71346 0.90352 -0.02025 -0.00855 -0.03756 -305.22816 -769.47255 261.77557 0.00161 0.00000 0.00000 0.00000 + C 1.74299 3.59279 1.76529 0.02392 0.00678 0.01825 -1076.15552 471.84015 -395.43731 0.00328 0.00000 0.00000 0.00000 + C 2.67419 4.46935 2.67961 -0.03084 -0.00842 -0.00320 771.10517 -463.61826 894.85017 -0.00157 0.00000 0.00000 0.00000 + C 3.46597 1.77516 1.75029 0.03960 0.00199 0.02242 -645.21144 214.01662 269.58743 -0.00497 0.00000 0.00000 0.00000 + C 4.38976 2.67435 2.62773 0.02787 -0.00538 -0.00508 -312.65941 209.07867 200.80233 0.00182 0.00000 0.00000 0.00000 + C 3.56454 -0.01711 -0.00343 -0.00483 0.02674 -0.00965 -245.75452 -26.39637 72.07127 0.00305 0.00000 0.00000 0.00000 + C 4.41749 0.91701 0.87686 0.00132 -0.01374 0.00100 -61.41431 47.10756 -352.36215 -0.00003 0.00000 0.00000 0.00000 +16 +time= 422.000 (fs) Energy= -92.34830 (Hartree) Temperature= 406.319 (Given Temp.= 692.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05946 3.54477 3.58041 -0.00835 -0.01357 0.01618 402.51278 -84.93836 -511.48951 -0.00001 0.00000 0.00000 0.00000 + C 0.89571 4.45402 4.49856 0.02937 0.00328 -0.05273 1121.66572 218.52871 1062.39926 0.00333 0.00000 0.00000 0.00000 + C 0.01512 1.75568 1.78180 0.00574 0.01358 0.02745 609.31290 503.15493 -64.71149 0.00350 0.00000 0.00000 0.00000 + C 0.93808 2.64458 2.65685 -0.01366 0.00614 0.00867 376.70948 -1037.23527 108.89910 -0.00269 0.00000 0.00000 0.00000 + C 1.83232 -0.00773 1.77172 -0.03370 -0.00610 0.02301 148.02124 478.68549 -224.18324 -0.00229 0.00000 0.00000 0.00000 + C 2.71439 0.84026 2.70584 -0.01889 0.01248 -0.01602 275.35772 666.05109 591.59890 0.00422 0.00000 0.00000 0.00000 + C 1.82387 1.74978 3.57641 -0.00777 0.01185 -0.00895 332.43972 -413.23554 -1077.92617 -0.00390 0.00000 0.00000 0.00000 + C 2.71086 2.66034 4.45663 -0.00908 -0.01349 -0.00555 -897.27079 -345.21144 -455.85461 -0.00314 0.00000 0.00000 0.00000 + C 1.73044 1.83654 -0.03720 0.01796 -0.02518 0.03545 -614.41789 339.79417 -339.35406 -0.00299 0.00000 0.00000 0.00000 + C 2.63840 2.70527 0.90462 -0.02274 0.00472 -0.04245 -394.98520 -818.74773 109.76485 0.00377 0.00000 0.00000 0.00000 + C 1.73303 3.59787 1.76202 0.03575 -0.00361 0.02318 -995.29775 508.43439 -326.26439 0.00333 0.00000 0.00000 0.00000 + C 2.68075 4.46428 2.68858 -0.03844 0.00054 -0.01470 656.18951 -506.96529 897.32835 -0.00159 0.00000 0.00000 0.00000 + C 3.46106 1.77742 1.75397 0.04428 0.00045 0.02063 -491.33368 226.10110 367.88335 -0.00563 0.00000 0.00000 0.00000 + C 4.38774 2.67626 2.62957 0.02572 -0.00219 -0.00945 -201.84243 190.31506 183.19193 0.00105 0.00000 0.00000 0.00000 + C 3.56184 -0.01627 -0.00310 -0.00385 0.02219 -0.00664 -270.17267 84.65461 33.12252 0.00421 0.00000 0.00000 0.00000 + C 4.41692 0.91692 0.87331 -0.00242 -0.01129 0.00168 -56.88867 -9.38590 -354.40476 -0.00117 0.00000 0.00000 0.00000 +16 +time= 423.000 (fs) Energy= -92.34526 (Hartree) Temperature= 389.006 (Given Temp.= 692.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06322 3.54334 3.57588 -0.00722 -0.01622 0.02756 375.37505 -143.16273 -453.64206 -0.00177 0.00000 0.00000 0.00000 + C 0.90837 4.45639 4.50719 0.01681 0.00449 -0.06280 1265.70916 236.45022 862.65060 0.00348 0.00000 0.00000 0.00000 + C 0.02157 1.76138 1.78229 0.00075 0.00336 0.03001 644.91444 569.49319 48.68545 0.00386 0.00000 0.00000 0.00000 + C 0.94135 2.63426 2.65832 -0.01734 0.02001 0.00111 326.89260 -1031.35752 147.23665 -0.00198 0.00000 0.00000 0.00000 + C 1.83242 -0.00310 1.77039 -0.03074 -0.00996 0.02823 10.18949 462.41125 -132.37005 -0.00261 0.00000 0.00000 0.00000 + C 2.71641 0.84757 2.71120 -0.01589 0.00410 -0.02473 201.80384 730.89538 536.07389 0.00507 0.00000 0.00000 0.00000 + C 1.82693 1.74607 3.56505 -0.01234 0.01141 0.00231 306.38390 -371.61544 -1135.78808 -0.00390 0.00000 0.00000 0.00000 + C 2.70134 2.65626 4.45176 -0.00018 -0.00803 -0.00390 -952.27629 -408.07506 -487.67613 -0.00436 0.00000 0.00000 0.00000 + C 1.72492 1.83895 -0.03918 0.02676 -0.03089 0.04117 -551.14706 241.23655 -197.78090 -0.00212 0.00000 0.00000 0.00000 + C 2.63343 2.69713 0.90396 -0.02307 0.01697 -0.04425 -497.44543 -814.61111 -65.27957 0.00562 0.00000 0.00000 0.00000 + C 1.72438 3.60290 1.75967 0.04546 -0.01417 0.02659 -865.06352 503.13583 -235.69380 0.00327 0.00000 0.00000 0.00000 + C 2.68583 4.45914 2.69712 -0.04417 0.00982 -0.02538 508.30054 -514.32269 853.18052 -0.00150 0.00000 0.00000 0.00000 + C 3.45790 1.77974 1.75858 0.04708 -0.00065 0.01706 -315.88859 232.33855 461.10006 -0.00613 0.00000 0.00000 0.00000 + C 4.38676 2.67811 2.63104 0.02275 0.00138 -0.01227 -98.30590 184.86642 147.31006 0.00008 0.00000 0.00000 0.00000 + C 3.55892 -0.01448 -0.00303 -0.00296 0.01617 -0.00353 -291.37589 178.95059 6.10322 0.00541 0.00000 0.00000 0.00000 + C 4.41624 0.91635 0.86977 -0.00549 -0.00831 0.00260 -68.06635 -56.63342 -354.10985 -0.00241 0.00000 0.00000 0.00000 +16 +time= 424.000 (fs) Energy= -92.34155 (Hartree) Temperature= 358.692 (Given Temp.= 691.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06674 3.54120 3.57240 -0.00697 -0.01761 0.03599 352.89363 -213.72900 -347.79565 -0.00356 0.00000 0.00000 0.00000 + C 0.92199 4.45899 4.51337 0.00295 0.00564 -0.06888 1361.95696 260.21830 618.15731 0.00344 0.00000 0.00000 0.00000 + C 0.02818 1.76733 1.78404 -0.00429 -0.00706 0.02966 661.25987 595.37853 175.11696 0.00438 0.00000 0.00000 0.00000 + C 0.94396 2.62458 2.65987 -0.02010 0.03341 -0.00531 261.15720 -968.89548 154.97747 -0.00122 0.00000 0.00000 0.00000 + C 1.83124 0.00120 1.77022 -0.02618 -0.01379 0.03136 -118.04841 430.48281 -17.10610 -0.00269 0.00000 0.00000 0.00000 + C 2.71781 0.85520 2.71564 -0.01177 -0.00472 -0.03195 139.51252 763.22034 443.88653 0.00603 0.00000 0.00000 0.00000 + C 1.82955 1.74275 3.55356 -0.01713 0.01071 0.01364 261.09462 -331.48989 -1149.48814 -0.00378 0.00000 0.00000 0.00000 + C 2.69161 2.65176 4.44662 0.00854 -0.00196 -0.00115 -972.70734 -449.88655 -513.96980 -0.00564 0.00000 0.00000 0.00000 + C 1.72042 1.84013 -0.03948 0.03411 -0.03534 0.04395 -450.79286 117.30871 -29.82915 -0.00101 0.00000 0.00000 0.00000 + C 2.62739 2.68953 0.90145 -0.02074 0.02737 -0.04253 -604.12338 -760.36641 -251.40925 0.00698 0.00000 0.00000 0.00000 + C 1.71745 3.60745 1.75837 0.05250 -0.02384 0.02814 -693.06532 454.45355 -129.43092 0.00309 0.00000 0.00000 0.00000 + C 2.68918 4.45430 2.70476 -0.04771 0.01862 -0.03454 334.21314 -483.74412 764.79177 -0.00139 0.00000 0.00000 0.00000 + C 3.45664 1.78209 1.76400 0.04777 -0.00103 0.01152 -125.77562 234.52908 541.90691 -0.00649 0.00000 0.00000 0.00000 + C 4.38671 2.68005 2.63203 0.01940 0.00476 -0.01325 -5.34037 194.55257 99.14770 -0.00103 0.00000 0.00000 0.00000 + C 3.55583 -0.01197 -0.00312 -0.00237 0.00921 -0.00070 -309.78708 250.33297 -8.47839 0.00660 0.00000 0.00000 0.00000 + C 4.41532 0.91543 0.86627 -0.00760 -0.00514 0.00407 -92.44757 -92.36541 -350.47725 -0.00371 0.00000 0.00000 0.00000 +16 +time= 425.000 (fs) Energy= -92.33793 (Hartree) Temperature= 324.265 (Given Temp.= 691.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07006 3.53828 3.57035 -0.00768 -0.01739 0.04096 331.49909 -291.91390 -205.08689 -0.00545 0.00000 0.00000 0.00000 + C 0.93603 4.46189 4.51681 -0.01132 0.00611 -0.07060 1404.47162 289.77780 343.93651 0.00329 0.00000 0.00000 0.00000 + C 0.03476 1.77313 1.78707 -0.00943 -0.01678 0.02628 657.91557 579.31650 302.99316 0.00490 0.00000 0.00000 0.00000 + C 0.94579 2.61607 2.66123 -0.02165 0.04546 -0.00995 182.81909 -850.55508 136.22318 -0.00041 0.00000 0.00000 0.00000 + C 1.82894 0.00503 1.77136 -0.02035 -0.01723 0.03199 -230.20870 382.58531 113.59683 -0.00261 0.00000 0.00000 0.00000 + C 2.71874 0.86281 2.71884 -0.00676 -0.01370 -0.03723 93.28737 760.67660 320.18194 0.00714 0.00000 0.00000 0.00000 + C 1.83150 1.73981 3.54238 -0.02176 0.00998 0.02424 195.18495 -293.88256 -1118.02996 -0.00348 0.00000 0.00000 0.00000 + C 2.68202 2.64708 4.44132 0.01658 0.00417 0.00279 -958.74708 -467.86576 -530.19541 -0.00683 0.00000 0.00000 0.00000 + C 1.71723 1.83985 -0.03795 0.03947 -0.03794 0.04319 -318.34167 -27.61092 153.22115 0.00028 0.00000 0.00000 0.00000 + C 2.62034 2.68290 0.89710 -0.01560 0.03531 -0.03720 -704.36688 -662.64779 -434.80183 0.00777 0.00000 0.00000 0.00000 + C 1.71256 3.61110 1.75823 0.05641 -0.03171 0.02750 -489.09269 365.09897 -14.68874 0.00281 0.00000 0.00000 0.00000 + C 2.69060 4.45013 2.71114 -0.04882 0.02611 -0.04163 142.10069 -416.45663 637.39309 -0.00124 0.00000 0.00000 0.00000 + C 3.45735 1.78444 1.77002 0.04626 -0.00066 0.00412 71.00817 235.63383 602.12782 -0.00670 0.00000 0.00000 0.00000 + C 4.38746 2.68224 2.63249 0.01605 0.00755 -0.01211 75.54730 218.95899 45.96500 -0.00219 0.00000 0.00000 0.00000 + C 3.55256 -0.00903 -0.00323 -0.00221 0.00213 0.00149 -326.68800 294.59384 -11.59300 0.00772 0.00000 0.00000 0.00000 + C 4.41405 0.91427 0.86286 -0.00853 -0.00214 0.00626 -126.38882 -115.70918 -341.24285 -0.00499 0.00000 0.00000 0.00000 +16 +time= 426.000 (fs) Energy= -92.33502 (Hartree) Temperature= 295.128 (Given Temp.= 691.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07313 3.53457 3.56996 -0.00925 -0.01544 0.04229 307.17827 -371.48650 -38.65298 -0.00753 0.00000 0.00000 0.00000 + C 0.94994 4.46511 4.51738 -0.02516 0.00533 -0.06770 1390.70071 322.49198 56.78596 0.00315 0.00000 0.00000 0.00000 + C 0.04110 1.77836 1.79127 -0.01469 -0.02508 0.01996 634.11131 523.21061 420.19799 0.00525 0.00000 0.00000 0.00000 + C 0.94675 2.60926 2.66221 -0.02184 0.05528 -0.01244 96.43095 -680.57876 97.85139 0.00046 0.00000 0.00000 0.00000 + C 1.82573 0.00823 1.77386 -0.01371 -0.01979 0.02997 -321.04792 319.89562 250.13822 -0.00239 0.00000 0.00000 0.00000 + C 2.71941 0.87003 2.72056 -0.00138 -0.02237 -0.04013 67.06423 721.83458 172.05593 0.00834 0.00000 0.00000 0.00000 + C 1.83258 1.73722 3.53194 -0.02598 0.00937 0.03343 108.65403 -259.01243 -1043.50574 -0.00295 0.00000 0.00000 0.00000 + C 2.67290 2.64246 4.43600 0.02372 0.00989 0.00776 -912.57871 -461.45163 -531.29299 -0.00779 0.00000 0.00000 0.00000 + C 1.71562 1.83798 -0.03457 0.04237 -0.03834 0.03855 -161.03149 -186.84753 337.59204 0.00167 0.00000 0.00000 0.00000 + C 2.61248 2.67759 0.89109 -0.00774 0.04050 -0.02838 -786.73663 -530.63009 -600.94425 0.00800 0.00000 0.00000 0.00000 + C 1.70991 3.61351 1.75923 0.05695 -0.03708 0.02463 -264.99845 241.36636 99.98220 0.00246 0.00000 0.00000 0.00000 + C 2.69001 4.44696 2.71592 -0.04728 0.03162 -0.04621 -58.91777 -317.02246 478.48757 -0.00113 0.00000 0.00000 0.00000 + C 3.46001 1.78683 1.77636 0.04258 0.00028 -0.00484 266.08649 238.70828 633.82458 -0.00670 0.00000 0.00000 0.00000 + C 4.38890 2.68480 2.63245 0.01295 0.00930 -0.00881 144.32712 256.00305 -3.60347 -0.00337 0.00000 0.00000 0.00000 + C 3.54912 -0.00592 -0.00329 -0.00253 -0.00443 0.00280 -343.95352 310.76769 -5.64966 0.00871 0.00000 0.00000 0.00000 + C 4.41240 0.91300 0.85962 -0.00820 0.00040 0.00928 -165.28863 -127.24879 -323.26677 -0.00617 0.00000 0.00000 0.00000 +16 +time= 427.000 (fs) Energy= -92.33317 (Hartree) Temperature= 278.239 (Given Temp.= 690.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07589 3.53011 3.57133 -0.01158 -0.01157 0.04010 276.21528 -445.63694 137.41918 -0.00982 0.00000 0.00000 0.00000 + C 0.96315 4.46865 4.51513 -0.03779 0.00275 -0.06021 1321.21786 353.31550 -225.31552 0.00300 0.00000 0.00000 0.00000 + C 0.04699 1.78268 1.79642 -0.02009 -0.03138 0.01114 588.84140 431.89795 514.67033 0.00529 0.00000 0.00000 0.00000 + C 0.94683 2.60460 2.66269 -0.02057 0.06209 -0.01258 7.26555 -466.57249 48.25037 0.00144 0.00000 0.00000 0.00000 + C 1.82186 0.01068 1.77768 -0.00657 -0.02116 0.02529 -387.00741 245.48359 382.11501 -0.00198 0.00000 0.00000 0.00000 + C 2.72004 0.87650 2.72065 0.00383 -0.03022 -0.04041 62.81822 647.04891 8.40535 0.00956 0.00000 0.00000 0.00000 + C 1.83261 1.73496 3.52264 -0.02924 0.00896 0.04058 2.45583 -226.36543 -930.64858 -0.00223 0.00000 0.00000 0.00000 + C 2.66452 2.63815 4.43088 0.02952 0.01472 0.01348 -837.16406 -431.87579 -512.64045 -0.00845 0.00000 0.00000 0.00000 + C 1.71574 1.83446 -0.02949 0.04263 -0.03620 0.02997 12.03671 -352.13348 507.75756 0.00322 0.00000 0.00000 0.00000 + C 2.60408 2.67385 0.88374 0.00240 0.04286 -0.01661 -839.80633 -374.65128 -735.46618 0.00766 0.00000 0.00000 0.00000 + C 1.70957 3.61444 1.76128 0.05411 -0.03956 0.01963 -33.56368 92.49175 205.69957 0.00211 0.00000 0.00000 0.00000 + C 2.68742 4.44504 2.71890 -0.04306 0.03463 -0.04802 -258.68164 -192.68552 297.34743 -0.00111 0.00000 0.00000 0.00000 + C 3.46452 1.78929 1.78266 0.03718 0.00159 -0.01475 451.12817 246.24441 629.97346 -0.00643 0.00000 0.00000 0.00000 + C 4.39093 2.68782 2.63205 0.01022 0.00966 -0.00362 202.09402 301.73117 -40.61339 -0.00458 0.00000 0.00000 0.00000 + C 3.54548 -0.00291 -0.00323 -0.00338 -0.00983 0.00308 -363.70671 300.43526 5.87315 0.00953 0.00000 0.00000 0.00000 + C 4.41036 0.91171 0.85670 -0.00661 0.00228 0.01304 -204.14322 -128.72761 -292.82729 -0.00721 0.00000 0.00000 0.00000 +16 +time= 428.000 (fs) Energy= -92.33235 (Hartree) Temperature= 276.293 (Given Temp.= 690.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07825 3.52505 3.57443 -0.01425 -0.00596 0.03471 235.14542 -506.51571 309.35953 -0.01229 0.00000 0.00000 0.00000 + C 0.97515 4.47239 4.51028 -0.04873 -0.00194 -0.04838 1199.48745 374.84018 -484.05979 0.00286 0.00000 0.00000 0.00000 + C 0.05220 1.78580 1.80217 -0.02540 -0.03514 0.00050 520.84719 312.54093 575.74973 0.00495 0.00000 0.00000 0.00000 + C 0.94603 2.60241 2.66266 -0.01799 0.06535 -0.01054 -79.04081 -219.22894 -3.19045 0.00257 0.00000 0.00000 0.00000 + C 1.81760 0.01232 1.78267 0.00060 -0.02101 0.01814 -425.64089 163.75334 498.81948 -0.00134 0.00000 0.00000 0.00000 + C 2.72084 0.88188 2.71904 0.00819 -0.03667 -0.03808 80.36056 538.58022 -160.80290 0.01070 0.00000 0.00000 0.00000 + C 1.83140 1.73301 3.51477 -0.03117 0.00869 0.04528 -120.33713 -195.05421 -786.59881 -0.00145 0.00000 0.00000 0.00000 + C 2.65715 2.63432 4.42617 0.03386 0.01827 0.01958 -737.09245 -382.17109 -470.48655 -0.00878 0.00000 0.00000 0.00000 + C 1.71765 1.82933 -0.02302 0.04031 -0.03137 0.01783 190.83394 -513.65421 647.56739 0.00492 0.00000 0.00000 0.00000 + C 2.59554 2.67179 0.87548 0.01425 0.04258 -0.00266 -853.49449 -205.33350 -825.71064 0.00686 0.00000 0.00000 0.00000 + C 1.71150 3.61373 1.76422 0.04808 -0.03904 0.01285 192.09009 -70.65938 293.70699 0.00178 0.00000 0.00000 0.00000 + C 2.68295 4.44451 2.71994 -0.03623 0.03488 -0.04700 -446.72560 -52.79419 104.31594 -0.00128 0.00000 0.00000 0.00000 + C 3.47072 1.79189 1.78852 0.03043 0.00289 -0.02482 619.38120 259.90458 585.73263 -0.00581 0.00000 0.00000 0.00000 + C 4.39343 2.69133 2.63148 0.00785 0.00857 0.00297 250.32403 350.75494 -56.93713 -0.00579 0.00000 0.00000 0.00000 + C 3.54160 -0.00024 -0.00304 -0.00476 -0.01361 0.00239 -388.30480 267.71650 18.92359 0.01015 0.00000 0.00000 0.00000 + C 4.40798 0.91048 0.85423 -0.00392 0.00344 0.01726 -237.83371 -122.67946 -246.38899 -0.00807 0.00000 0.00000 0.00000 +16 +time= 429.000 (fs) Energy= -92.33220 (Hartree) Temperature= 287.324 (Given Temp.= 690.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08007 3.51958 3.57907 -0.01702 0.00119 0.02661 182.10002 -546.69824 464.31745 -0.01481 0.00000 0.00000 0.00000 + C 0.98545 4.47617 4.50327 -0.05765 -0.00874 -0.03283 1030.69872 377.97864 -701.64649 0.00278 0.00000 0.00000 0.00000 + C 0.05650 1.78755 1.80812 -0.03037 -0.03613 -0.01118 429.59342 174.46748 595.10863 0.00423 0.00000 0.00000 0.00000 + C 0.94446 2.60289 2.66218 -0.01445 0.06469 -0.00665 -157.18696 48.45443 -47.52806 0.00385 0.00000 0.00000 0.00000 + C 1.81324 0.01312 1.78857 0.00767 -0.01940 0.00892 -436.18435 80.49694 589.92432 -0.00048 0.00000 0.00000 0.00000 + C 2.72201 0.88589 2.71579 0.01119 -0.04120 -0.03323 116.84698 400.87353 -325.42706 0.01164 0.00000 0.00000 0.00000 + C 1.82885 1.73137 3.50857 -0.03138 0.00867 0.04736 -255.06898 -164.40240 -620.20966 -0.00068 0.00000 0.00000 0.00000 + C 2.65098 2.63115 4.42215 0.03651 0.02034 0.02552 -617.43198 -316.97132 -402.46039 -0.00882 0.00000 0.00000 0.00000 + C 1.72131 1.82272 -0.01560 0.03573 -0.02392 0.00299 365.43809 -660.71787 741.84131 0.00672 0.00000 0.00000 0.00000 + C 2.58735 2.67146 0.86686 0.02700 0.03981 0.01239 -819.60424 -32.79799 -861.67922 0.00577 0.00000 0.00000 0.00000 + C 1.71549 3.61136 1.76778 0.03934 -0.03560 0.00489 399.32473 -236.58517 356.44192 0.00150 0.00000 0.00000 0.00000 + C 2.67683 4.44543 2.71904 -0.02713 0.03233 -0.04342 -612.47794 92.01964 -89.81541 -0.00164 0.00000 0.00000 0.00000 + C 3.47837 1.79469 1.79351 0.02289 0.00384 -0.03424 765.37900 279.86475 499.13959 -0.00487 0.00000 0.00000 0.00000 + C 4.39633 2.69530 2.63102 0.00570 0.00606 0.01033 290.49494 397.27205 -46.16803 -0.00697 0.00000 0.00000 0.00000 + C 3.53740 0.00195 -0.00275 -0.00637 -0.01559 0.00097 -420.21912 218.65553 29.51469 0.01049 0.00000 0.00000 0.00000 + C 4.40536 0.90937 0.85242 -0.00043 0.00388 0.02152 -261.70232 -111.91001 -181.35361 -0.00868 0.00000 0.00000 0.00000 +16 +time= 430.000 (fs) Energy= -92.33223 (Hartree) Temperature= 306.023 (Given Temp.= 689.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08123 3.51399 3.58498 -0.01947 0.00949 0.01641 116.10881 -559.23953 590.98057 -0.01717 0.00000 0.00000 0.00000 + C 0.99366 4.47971 4.49465 -0.06438 -0.01723 -0.01466 821.18299 353.29949 -862.01540 0.00269 0.00000 0.00000 0.00000 + C 0.05965 1.78783 1.81380 -0.03454 -0.03422 -0.02289 315.44844 28.22849 567.20942 0.00316 0.00000 0.00000 0.00000 + C 0.94223 2.60611 2.66141 -0.01045 0.05992 -0.00149 -223.22805 321.68076 -76.96949 0.00528 0.00000 0.00000 0.00000 + C 1.80906 0.01314 1.79503 0.01435 -0.01646 -0.00164 -418.23646 1.52360 646.27022 0.00052 0.00000 0.00000 0.00000 + C 2.72368 0.88830 2.71103 0.01256 -0.04337 -0.02625 167.25751 240.56969 -475.42664 0.01225 0.00000 0.00000 0.00000 + C 1.82490 1.73003 3.50416 -0.02962 0.00876 0.04691 -395.38994 -133.31204 -441.10663 -0.00001 0.00000 0.00000 0.00000 + C 2.64614 2.62874 4.41907 0.03742 0.02079 0.03084 -484.12989 -241.72070 -308.12380 -0.00852 0.00000 0.00000 0.00000 + C 1.72657 1.81489 -0.00782 0.02938 -0.01414 -0.01329 526.92383 -782.39688 778.16376 0.00851 0.00000 0.00000 0.00000 + C 2.58002 2.67280 0.85849 0.03973 0.03481 0.02735 -732.75147 133.30714 -837.21366 0.00449 0.00000 0.00000 0.00000 + C 1.72126 3.60743 1.77167 0.02846 -0.02955 -0.00360 577.02922 -393.76259 388.42446 0.00119 0.00000 0.00000 0.00000 + C 2.66937 4.44774 2.71629 -0.01619 0.02718 -0.03767 -746.35985 230.69125 -275.05815 -0.00214 0.00000 0.00000 0.00000 + C 3.48723 1.79774 1.79722 0.01497 0.00419 -0.04209 885.70785 304.88464 371.30821 -0.00366 0.00000 0.00000 0.00000 + C 4.39957 2.69965 2.63097 0.00362 0.00227 0.01767 323.40580 435.39956 -4.24474 -0.00803 0.00000 0.00000 0.00000 + C 3.53279 0.00355 -0.00240 -0.00788 -0.01569 -0.00081 -460.76792 160.11816 34.56264 0.01043 0.00000 0.00000 0.00000 + C 4.40264 0.90837 0.85145 0.00346 0.00365 0.02515 -272.20089 -99.27104 -96.76076 -0.00898 0.00000 0.00000 0.00000 +16 +time= 431.000 (fs) Energy= -92.33202 (Hartree) Temperature= 326.421 (Given Temp.= 689.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08161 3.50860 3.59178 -0.02133 0.01851 0.00485 37.81374 -538.41865 680.04228 -0.01907 0.00000 0.00000 0.00000 + C 0.99944 4.48263 4.48512 -0.06891 -0.02661 0.00472 577.95086 292.73835 -952.85114 0.00256 0.00000 0.00000 0.00000 + C 0.06146 1.78668 1.81870 -0.03759 -0.02954 -0.03366 180.55950 -114.80033 490.22656 0.00181 0.00000 0.00000 0.00000 + C 0.93948 2.61195 2.66056 -0.00658 0.05129 0.00419 -275.09879 584.42432 -85.84628 0.00681 0.00000 0.00000 0.00000 + C 1.80533 0.01246 1.80164 0.02039 -0.01259 -0.01277 -372.46272 -67.74262 661.29962 0.00154 0.00000 0.00000 0.00000 + C 2.72594 0.88896 2.70501 0.01205 -0.04298 -0.01769 225.34984 66.28414 -601.92022 0.01244 0.00000 0.00000 0.00000 + C 1.81956 1.72902 3.50157 -0.02581 0.00898 0.04430 -533.69324 -101.11038 -258.81401 0.00051 0.00000 0.00000 0.00000 + C 2.64270 2.62711 4.41718 0.03660 0.01965 0.03507 -343.57140 -162.59642 -188.86584 -0.00785 0.00000 0.00000 0.00000 + C 1.73325 1.80621 -0.00033 0.02173 -0.00249 -0.02932 667.96018 -868.50657 748.67882 0.01016 0.00000 0.00000 0.00000 + C 2.57411 2.67564 0.85099 0.05155 0.02769 0.04106 -590.92978 284.09356 -750.57628 0.00313 0.00000 0.00000 0.00000 + C 1.72842 3.60211 1.77553 0.01614 -0.02136 -0.01186 715.86978 -531.47531 386.47256 0.00083 0.00000 0.00000 0.00000 + C 2.66097 4.45126 2.71186 -0.00416 0.01985 -0.03045 -840.10574 352.69731 -442.76274 -0.00266 0.00000 0.00000 0.00000 + C 3.49701 1.80107 1.79929 0.00717 0.00385 -0.04771 978.32131 332.75186 206.93995 -0.00229 0.00000 0.00000 0.00000 + C 4.40306 2.70425 2.63167 0.00156 -0.00249 0.02425 349.20512 459.58857 69.91248 -0.00886 0.00000 0.00000 0.00000 + C 3.52769 0.00454 -0.00208 -0.00894 -0.01408 -0.00258 -509.91001 99.48171 32.33780 0.00993 0.00000 0.00000 0.00000 + C 4.39997 0.90750 0.85151 0.00736 0.00285 0.02765 -267.25864 -87.40953 5.72643 -0.00897 0.00000 0.00000 0.00000 +16 +time= 432.000 (fs) Energy= -92.33142 (Hartree) Temperature= 344.683 (Given Temp.= 689.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08110 3.50380 3.59903 -0.02242 0.02773 -0.00737 -50.93311 -479.90353 724.74650 -0.02024 0.00000 0.00000 0.00000 + C 1.00253 4.48454 4.47545 -0.07097 -0.03583 0.02349 308.29217 191.05764 -967.04028 0.00229 0.00000 0.00000 0.00000 + C 0.06174 1.78425 1.82236 -0.03912 -0.02243 -0.04262 28.48214 -243.34449 366.05685 0.00033 0.00000 0.00000 0.00000 + C 0.93635 2.62016 2.65984 -0.00335 0.03911 0.00973 -312.93552 821.00719 -71.28188 0.00831 0.00000 0.00000 0.00000 + C 1.80233 0.01123 1.80795 0.02548 -0.00838 -0.02343 -300.27185 -123.27531 631.15985 0.00250 0.00000 0.00000 0.00000 + C 2.72877 0.88784 2.69803 0.00998 -0.03994 -0.00824 283.77040 -112.34687 -697.87326 0.01208 0.00000 0.00000 0.00000 + C 1.81295 1.72835 3.50075 -0.02013 0.00933 0.04003 -661.67861 -67.05177 -81.62372 0.00087 0.00000 0.00000 0.00000 + C 2.64068 2.62625 4.41670 0.03409 0.01708 0.03779 -202.14712 -85.84928 -48.04434 -0.00677 0.00000 0.00000 0.00000 + C 1.74108 1.79711 0.00619 0.01317 0.01027 -0.04338 782.95349 -910.14336 651.99854 0.01150 0.00000 0.00000 0.00000 + C 2.57016 2.67975 0.84494 0.06170 0.01869 0.05236 -395.41557 410.64578 -604.60131 0.00175 0.00000 0.00000 0.00000 + C 1.73651 3.59571 1.77904 0.00328 -0.01154 -0.01913 809.04336 -640.50862 350.33629 0.00039 0.00000 0.00000 0.00000 + C 2.65209 4.45575 2.70600 0.00830 0.01083 -0.02250 -887.95815 448.68952 -586.72958 -0.00308 0.00000 0.00000 0.00000 + C 3.50744 1.80467 1.79943 -0.00028 0.00289 -0.05042 1043.13388 360.67990 13.54259 -0.00079 0.00000 0.00000 0.00000 + C 4.40674 2.70890 2.63342 -0.00046 -0.00788 0.02931 367.90405 465.37183 174.44313 -0.00944 0.00000 0.00000 0.00000 + C 3.52203 0.00498 -0.00185 -0.00910 -0.01109 -0.00390 -566.06863 43.65917 22.62610 0.00898 0.00000 0.00000 0.00000 + C 4.39751 0.90671 0.85273 0.01091 0.00151 0.02846 -246.17093 -78.68780 122.28452 -0.00868 0.00000 0.00000 0.00000 +16 +time= 433.000 (fs) Energy= -92.33065 (Hartree) Temperature= 361.081 (Given Temp.= 688.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07962 3.49999 3.60624 -0.02266 0.03667 -0.01948 -147.56907 -381.18281 720.77618 -0.02040 0.00000 0.00000 0.00000 + C 1.00273 4.48502 4.46641 -0.07040 -0.04357 0.03987 20.61409 47.22498 -904.37324 0.00180 0.00000 0.00000 0.00000 + C 0.06039 1.78078 1.82436 -0.03888 -0.01346 -0.04902 -135.52055 -347.01902 200.20752 -0.00115 0.00000 0.00000 0.00000 + C 0.93296 2.63033 2.65951 -0.00102 0.02420 0.01452 -339.03588 1016.37002 -32.99504 0.00957 0.00000 0.00000 0.00000 + C 1.80029 0.00959 1.81351 0.02926 -0.00444 -0.03266 -204.46286 -163.28903 556.06131 0.00334 0.00000 0.00000 0.00000 + C 2.73214 0.88499 2.69045 0.00649 -0.03446 0.00132 336.12685 -284.84947 -758.74399 0.01110 0.00000 0.00000 0.00000 + C 1.80523 1.72805 3.50159 -0.01290 0.00972 0.03470 -771.50717 -30.37276 83.87652 0.00113 0.00000 0.00000 0.00000 + C 2.64002 2.62608 4.41779 0.03002 0.01339 0.03866 -66.40349 -17.22056 109.29690 -0.00529 0.00000 0.00000 0.00000 + C 1.74976 1.78810 0.01113 0.00394 0.02319 -0.05367 867.43856 -901.05221 493.63608 0.01229 0.00000 0.00000 0.00000 + C 2.56865 2.68479 0.84087 0.06948 0.00810 0.06034 -150.63944 504.63235 -406.74566 0.00046 0.00000 0.00000 0.00000 + C 1.74504 3.58857 1.78187 -0.00940 -0.00064 -0.02481 852.85737 -713.18711 282.84323 -0.00017 0.00000 0.00000 0.00000 + C 2.64322 4.46086 2.69896 0.02028 0.00086 -0.01460 -886.52952 511.02261 -703.51707 -0.00322 0.00000 0.00000 0.00000 + C 3.51825 1.80854 1.79744 -0.00710 0.00147 -0.04978 1080.71746 386.28329 -198.37117 0.00077 0.00000 0.00000 0.00000 + C 4.41053 2.71340 2.63646 -0.00223 -0.01342 0.03231 379.47021 449.53068 304.36443 -0.00972 0.00000 0.00000 0.00000 + C 3.51577 0.00497 -0.00178 -0.00813 -0.00716 -0.00444 -625.85404 -1.52580 7.01307 0.00757 0.00000 0.00000 0.00000 + C 4.39541 0.90596 0.85520 0.01389 -0.00021 0.02715 -209.70251 -75.36516 246.67094 -0.00808 0.00000 0.00000 0.00000 +16 +time= 434.000 (fs) Energy= -92.33015 (Hartree) Temperature= 380.193 (Given Temp.= 688.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07713 3.49758 3.61290 -0.02214 0.04466 -0.03078 -249.03326 -241.58043 666.72935 -0.01941 0.00000 0.00000 0.00000 + C 0.99998 4.48367 4.45869 -0.06688 -0.04861 0.05219 -275.49778 -134.63495 -771.76982 0.00102 0.00000 0.00000 0.00000 + C 0.05734 1.77660 1.82437 -0.03677 -0.00334 -0.05236 -304.85810 -417.38538 1.29226 -0.00245 0.00000 0.00000 0.00000 + C 0.92939 2.64191 2.65978 0.00027 0.00754 0.01810 -356.75678 1158.03575 26.80836 0.01034 0.00000 0.00000 0.00000 + C 1.79939 0.00771 1.81791 0.03136 -0.00128 -0.03953 -89.27679 -188.46831 439.99644 0.00397 0.00000 0.00000 0.00000 + C 2.73590 0.88057 2.68262 0.00204 -0.02675 0.01024 376.43327 -441.28939 -782.92915 0.00951 0.00000 0.00000 0.00000 + C 1.79667 1.72814 3.50392 -0.00465 0.01011 0.02897 -856.20779 9.35174 233.32639 0.00132 0.00000 0.00000 0.00000 + C 2.64059 2.62646 4.42055 0.02461 0.00895 0.03739 57.39454 38.48125 276.42157 -0.00347 0.00000 0.00000 0.00000 + C 1.75894 1.77971 0.01399 -0.00577 0.03523 -0.05889 917.75806 -838.58167 286.56744 0.01231 0.00000 0.00000 0.00000 + C 2.57001 2.69038 0.83919 0.07453 -0.00369 0.06432 136.18807 558.43483 -168.40639 -0.00065 0.00000 0.00000 0.00000 + C 1.75350 3.58114 1.78376 -0.02113 0.01061 -0.02831 846.38823 -743.81445 189.21398 -0.00081 0.00000 0.00000 0.00000 + C 2.63486 4.46621 2.69103 0.03108 -0.00938 -0.00753 -835.84369 534.53962 -792.66188 -0.00297 0.00000 0.00000 0.00000 + C 3.52918 1.81261 1.79328 -0.01297 -0.00025 -0.04551 1092.83927 407.52076 -416.06614 0.00231 0.00000 0.00000 0.00000 + C 4.41438 2.71750 2.64099 -0.00348 -0.01867 0.03280 384.72148 410.48431 452.34861 -0.00961 0.00000 0.00000 0.00000 + C 3.50892 0.00465 -0.00190 -0.00583 -0.00278 -0.00400 -684.73997 -31.84511 -11.52548 0.00579 0.00000 0.00000 0.00000 + C 4.39382 0.90517 0.85890 0.01609 -0.00217 0.02353 -159.50877 -79.24858 370.65446 -0.00720 0.00000 0.00000 0.00000 +16 +time= 435.000 (fs) Energy= -92.33040 (Hartree) Temperature= 409.166 (Given Temp.= 688.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07360 3.49694 3.61854 -0.02091 0.05115 -0.04054 -352.64131 -63.02727 563.79301 -0.01729 0.00000 0.00000 0.00000 + C 0.99429 4.48022 4.45286 -0.06032 -0.05006 0.05933 -568.93604 -345.23170 -583.13372 0.00001 0.00000 0.00000 0.00000 + C 0.05261 1.77212 1.82218 -0.03297 0.00701 -0.05237 -472.43218 -448.47863 -219.69651 -0.00339 0.00000 0.00000 0.00000 + C 0.92569 2.65427 2.66082 0.00068 -0.00969 0.02025 -370.19904 1236.83380 104.09634 0.01042 0.00000 0.00000 0.00000 + C 1.79979 0.00569 1.82082 0.03136 0.00061 -0.04338 39.27819 -201.55914 290.95241 0.00446 0.00000 0.00000 0.00000 + C 2.73990 0.87485 2.67490 -0.00304 -0.01717 0.01777 400.23974 -572.12222 -771.69875 0.00734 0.00000 0.00000 0.00000 + C 1.78756 1.72866 3.50757 0.00409 0.01031 0.02336 -910.70391 52.33947 364.83984 0.00153 0.00000 0.00000 0.00000 + C 2.64223 2.62724 4.42501 0.01813 0.00428 0.03385 163.45333 77.74162 445.21750 -0.00145 0.00000 0.00000 0.00000 + C 1.76824 1.77247 0.01449 -0.01576 0.04530 -0.05834 930.60833 -724.05921 49.60888 0.01138 0.00000 0.00000 0.00000 + C 2.57457 2.69603 0.84015 0.07657 -0.01590 0.06399 456.04198 565.49741 95.93889 -0.00146 0.00000 0.00000 0.00000 + C 1.76142 3.57384 1.78453 -0.03119 0.02145 -0.02937 791.53391 -729.31508 77.29585 -0.00147 0.00000 0.00000 0.00000 + C 2.62747 4.47137 2.68247 0.04001 -0.01909 -0.00175 -738.79780 516.62844 -856.76972 -0.00237 0.00000 0.00000 0.00000 + C 3.54000 1.81684 1.78703 -0.01769 -0.00220 -0.03759 1082.41599 422.96548 -625.12089 0.00381 0.00000 0.00000 0.00000 + C 4.41824 2.72099 2.64707 -0.00401 -0.02316 0.03065 385.58733 348.37220 608.90813 -0.00915 0.00000 0.00000 0.00000 + C 3.50155 0.00420 -0.00219 -0.00224 0.00152 -0.00261 -737.22393 -44.91118 -29.03747 0.00373 0.00000 0.00000 0.00000 + C 4.39283 0.90425 0.86375 0.01744 -0.00417 0.01760 -98.22459 -91.67398 484.80623 -0.00610 0.00000 0.00000 0.00000 +16 +time= 436.000 (fs) Energy= -92.33173 (Hartree) Temperature= 454.802 (Given Temp.= 687.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06905 3.49845 3.62270 -0.01909 0.05532 -0.04812 -455.77239 150.18452 416.11680 -0.01424 0.00000 0.00000 0.00000 + C 0.98581 4.47451 4.44928 -0.05078 -0.04740 0.06085 -847.49612 -571.10560 -357.39421 -0.00114 0.00000 0.00000 0.00000 + C 0.04630 1.76774 1.81767 -0.02760 0.01661 -0.04891 -631.50322 -437.78019 -450.20827 -0.00385 0.00000 0.00000 0.00000 + C 0.92186 2.66675 2.66276 0.00047 -0.02614 0.02078 -382.91128 1247.84022 193.72626 0.00968 0.00000 0.00000 0.00000 + C 1.80152 0.00362 1.82202 0.02903 0.00104 -0.04367 173.25909 -207.48065 119.84055 0.00485 0.00000 0.00000 0.00000 + C 2.74394 0.86817 2.66761 -0.00844 -0.00613 0.02345 404.20066 -668.68905 -729.34259 0.00472 0.00000 0.00000 0.00000 + C 1.77825 1.72964 3.51236 0.01272 0.01017 0.01819 -931.75547 98.02030 478.56325 0.00176 0.00000 0.00000 0.00000 + C 2.64469 2.62823 4.43107 0.01087 -0.00023 0.02791 246.82620 99.01759 606.58223 0.00061 0.00000 0.00000 0.00000 + C 1.77727 1.76684 0.01254 -0.02566 0.05242 -0.05209 903.13012 -563.31015 -194.80363 0.00950 0.00000 0.00000 0.00000 + C 2.58256 2.70125 0.84385 0.07528 -0.02759 0.05929 798.41069 522.06834 369.86948 -0.00181 0.00000 0.00000 0.00000 + C 1.76835 3.56715 1.78409 -0.03903 0.03104 -0.02797 693.09986 -669.46496 -43.66173 -0.00212 0.00000 0.00000 0.00000 + C 2.62146 4.47595 2.67346 0.04638 -0.02746 0.00242 -600.98137 457.68854 -900.37648 -0.00154 0.00000 0.00000 0.00000 + C 3.55053 1.82115 1.77893 -0.02105 -0.00433 -0.02618 1053.15241 431.41774 -810.30202 0.00515 0.00000 0.00000 0.00000 + C 4.42208 2.72364 2.65471 -0.00362 -0.02640 0.02587 384.81429 265.21119 763.63419 -0.00834 0.00000 0.00000 0.00000 + C 3.49377 0.00379 -0.00260 0.00260 0.00532 -0.00032 -777.68333 -40.44049 -41.49946 0.00154 0.00000 0.00000 0.00000 + C 4.39255 0.90312 0.86954 0.01789 -0.00603 0.00952 -28.79016 -113.17735 579.25564 -0.00477 0.00000 0.00000 0.00000 +16 +time= 437.000 (fs) Energy= -92.33406 (Hartree) Temperature= 520.443 (Given Temp.= 687.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06349 3.50235 3.62501 -0.01675 0.05652 -0.05293 -556.06942 390.29296 230.54635 -0.01060 0.00000 0.00000 0.00000 + C 0.97483 4.46655 4.44812 -0.03878 -0.04063 0.05689 -1098.56022 -796.03749 -116.06436 -0.00226 0.00000 0.00000 0.00000 + C 0.03854 1.76387 1.81091 -0.02084 0.02454 -0.04210 -775.33391 -386.59022 -676.48822 -0.00381 0.00000 0.00000 0.00000 + C 0.91789 2.67866 2.66566 -0.00014 -0.04050 0.01965 -397.43425 1191.24514 289.60632 0.00814 0.00000 0.00000 0.00000 + C 1.80455 0.00150 1.82143 0.02435 -0.00004 -0.04030 303.36057 -212.08721 -59.71493 0.00518 0.00000 0.00000 0.00000 + C 2.74780 0.86093 2.66099 -0.01399 0.00602 0.02693 385.99297 -723.51291 -662.04342 0.00185 0.00000 0.00000 0.00000 + C 1.76906 1.73110 3.51812 0.02083 0.00943 0.01367 -918.24281 145.14695 575.79168 0.00201 0.00000 0.00000 0.00000 + C 2.64773 2.62926 4.43858 0.00305 -0.00398 0.01962 303.38616 102.26979 750.38754 0.00257 0.00000 0.00000 0.00000 + C 1.78561 1.76318 0.00831 -0.03469 0.05599 -0.04090 833.76433 -366.27780 -423.48967 0.00684 0.00000 0.00000 0.00000 + C 2.59406 2.70553 0.85021 0.07038 -0.03762 0.05047 1150.84777 428.01200 635.98357 -0.00162 0.00000 0.00000 0.00000 + C 1.77393 3.56148 1.78245 -0.04419 0.03845 -0.02419 558.17654 -567.30224 -163.94184 -0.00270 0.00000 0.00000 0.00000 + C 2.61715 4.47956 2.66417 0.04977 -0.03381 0.00504 -431.01916 361.40477 -929.31249 -0.00058 0.00000 0.00000 0.00000 + C 3.56063 1.82547 1.76937 -0.02289 -0.00681 -0.01173 1009.70075 431.71500 -956.15428 0.00612 0.00000 0.00000 0.00000 + C 4.42595 2.72529 2.66377 -0.00238 -0.02810 0.01858 386.14393 165.10471 905.61059 -0.00722 0.00000 0.00000 0.00000 + C 3.48577 0.00360 -0.00305 0.00848 0.00805 0.00263 -800.25581 -19.78210 -44.91258 -0.00073 0.00000 0.00000 0.00000 + C 4.39300 0.90168 0.87599 0.01753 -0.00739 -0.00021 45.54256 -143.60136 644.19575 -0.00321 0.00000 0.00000 0.00000 +16 +time= 438.000 (fs) Energy= -92.33686 (Hartree) Temperature= 603.725 (Given Temp.= 687.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05697 3.50881 3.62518 -0.01387 0.05402 -0.05449 -651.26205 646.25403 16.74087 -0.00667 0.00000 0.00000 0.00000 + C 0.96172 4.45652 4.44931 -0.02504 -0.03006 0.04826 -1310.72145 -1002.79683 118.94051 -0.00321 0.00000 0.00000 0.00000 + C 0.02957 1.76088 1.80207 -0.01300 0.02987 -0.03220 -897.45845 -299.93975 -884.46708 -0.00338 0.00000 0.00000 0.00000 + C 0.91373 2.68939 2.66951 -0.00089 -0.05169 0.01690 -415.43161 1072.51854 385.10560 0.00589 0.00000 0.00000 0.00000 + C 1.80875 -0.00072 1.81910 0.01753 -0.00233 -0.03342 419.67464 -221.62088 -232.92603 0.00546 0.00000 0.00000 0.00000 + C 2.75124 0.85363 2.65521 -0.01955 0.01883 0.02815 343.93345 -729.94794 -577.66757 -0.00106 0.00000 0.00000 0.00000 + C 1.76036 1.73301 3.52470 0.02803 0.00796 0.00974 -870.55865 191.34368 658.59161 0.00220 0.00000 0.00000 0.00000 + C 2.65102 2.63015 4.44724 -0.00503 -0.00662 0.00912 329.68160 89.94062 866.01796 0.00434 0.00000 0.00000 0.00000 + C 1.79285 1.76172 0.00215 -0.04183 0.05557 -0.02622 723.93807 -145.84870 -615.25394 0.00377 0.00000 0.00000 0.00000 + C 2.60905 2.70841 0.85898 0.06153 -0.04469 0.03784 1498.96427 287.86812 876.93534 -0.00099 0.00000 0.00000 0.00000 + C 1.77789 3.55718 1.77972 -0.04626 0.04293 -0.01847 396.09173 -429.83422 -273.66372 -0.00316 0.00000 0.00000 0.00000 + C 2.61476 4.48191 2.65468 0.04976 -0.03748 0.00654 -239.61947 234.41192 -949.22624 0.00049 0.00000 0.00000 0.00000 + C 3.57020 1.82969 1.75888 -0.02300 -0.00983 0.00502 957.47431 421.89223 -1048.11530 0.00654 0.00000 0.00000 0.00000 + C 4.42988 2.72582 2.67400 -0.00050 -0.02804 0.00926 393.15623 53.59553 1023.68532 -0.00576 0.00000 0.00000 0.00000 + C 3.47778 0.00373 -0.00341 0.01516 0.00949 0.00597 -799.56081 13.34116 -36.06554 -0.00305 0.00000 0.00000 0.00000 + C 4.39422 0.89987 0.88270 0.01638 -0.00800 -0.01098 121.69818 -181.17752 671.36820 -0.00140 0.00000 0.00000 0.00000 +16 +time= 439.000 (fs) Energy= -92.33920 (Hartree) Temperature= 695.767 (Given Temp.= 686.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04959 3.51785 3.62304 -0.01038 0.04719 -0.05248 -738.68975 903.30309 -213.07595 -0.00267 0.00000 0.00000 0.00000 + C 0.94697 4.44477 4.45259 -0.01036 -0.01647 0.03611 -1474.66525 -1174.39590 327.90758 -0.00397 0.00000 0.00000 0.00000 + C 0.01965 1.75901 1.79146 -0.00419 0.03205 -0.01956 -992.13997 -187.00606 -1060.12710 -0.00272 0.00000 0.00000 0.00000 + C 0.90936 2.69841 2.67424 -0.00168 -0.05889 0.01254 -437.48199 901.76259 473.36970 0.00314 0.00000 0.00000 0.00000 + C 1.81387 -0.00313 1.81525 0.00912 -0.00532 -0.02348 512.56179 -241.31535 -384.78912 0.00564 0.00000 0.00000 0.00000 + C 2.75401 0.84680 2.65036 -0.02504 0.03183 0.02714 276.74051 -682.78950 -484.63213 -0.00371 0.00000 0.00000 0.00000 + C 1.75245 1.73534 3.53199 0.03398 0.00585 0.00632 -790.64545 233.50207 728.74120 0.00221 0.00000 0.00000 0.00000 + C 2.65426 2.63081 4.45666 -0.01308 -0.00781 -0.00322 323.21888 65.98011 942.78978 0.00589 0.00000 0.00000 0.00000 + C 1.79864 1.76254 -0.00538 -0.04594 0.05108 -0.00973 579.48035 82.54520 -753.69024 0.00084 0.00000 0.00000 0.00000 + C 2.62731 2.70953 0.86973 0.04835 -0.04762 0.02204 1825.79602 111.80201 1075.56896 -0.00037 0.00000 0.00000 0.00000 + C 1.78007 3.55450 1.77608 -0.04506 0.04371 -0.01135 218.35577 -267.48760 -364.17182 -0.00348 0.00000 0.00000 0.00000 + C 2.61436 4.48277 2.64504 0.04627 -0.03797 0.00742 -39.81203 86.45388 -964.03083 0.00160 0.00000 0.00000 0.00000 + C 3.57923 1.83368 1.74815 -0.02121 -0.01365 0.02315 902.97975 399.10534 -1073.73623 0.00646 0.00000 0.00000 0.00000 + C 4.43396 2.72520 2.68508 0.00156 -0.02614 -0.00142 408.68332 -62.50891 1108.07293 -0.00398 0.00000 0.00000 0.00000 + C 3.47007 0.00427 -0.00354 0.02233 0.00939 0.00927 -770.88807 54.07657 -12.70989 -0.00543 0.00000 0.00000 0.00000 + C 4.39618 0.89764 0.88924 0.01449 -0.00753 -0.02198 196.50613 -223.02755 654.51316 0.00055 0.00000 0.00000 0.00000 +16 +time= 440.000 (fs) Energy= -92.33989 (Hartree) Temperature= 781.997 (Given Temp.= 686.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04143 3.52927 3.61860 -0.00608 0.03591 -0.04683 -815.16491 1142.95561 -444.53398 0.00134 0.00000 0.00000 0.00000 + C 0.93114 4.43181 4.45754 0.00441 -0.00071 0.02167 -1583.77132 -1296.12117 494.88479 -0.00461 0.00000 0.00000 0.00000 + C 0.00911 1.75841 1.77956 0.00524 0.03064 -0.00481 -1053.70947 -59.76180 -1190.08830 -0.00180 0.00000 0.00000 0.00000 + C 0.90472 2.70534 2.67971 -0.00242 -0.06172 0.00674 -463.80055 693.00753 547.18826 0.00018 0.00000 0.00000 0.00000 + C 1.81962 -0.00587 1.81024 -0.00041 -0.00838 -0.01127 574.08794 -274.42569 -501.34104 0.00572 0.00000 0.00000 0.00000 + C 2.75585 0.84102 2.64645 -0.03035 0.04446 0.02417 183.40864 -578.53721 -391.65495 -0.00590 0.00000 0.00000 0.00000 + C 1.74563 1.73803 3.53987 0.03851 0.00311 0.00311 -681.93877 268.66434 787.63384 0.00212 0.00000 0.00000 0.00000 + C 2.65708 2.63117 4.46637 -0.02071 -0.00742 -0.01688 282.54005 35.98983 970.89444 0.00712 0.00000 0.00000 0.00000 + C 1.80276 1.76556 -0.01367 -0.04625 0.04259 0.00707 411.27573 302.17477 -828.52167 -0.00140 0.00000 0.00000 0.00000 + C 2.64843 2.70868 0.88189 0.03080 -0.04542 0.00382 2111.48873 -84.39266 1216.32044 -0.00021 0.00000 0.00000 0.00000 + C 1.78045 3.55356 1.77179 -0.04046 0.04046 -0.00342 37.84723 -94.54502 -428.53731 -0.00369 0.00000 0.00000 0.00000 + C 2.61590 4.48207 2.63528 0.03939 -0.03505 0.00828 154.21323 -70.09564 -975.72648 0.00254 0.00000 0.00000 0.00000 + C 3.58777 1.83727 1.73791 -0.01739 -0.01854 0.04163 853.69564 359.21545 -1023.83016 0.00597 0.00000 0.00000 0.00000 + C 4.43830 2.72344 2.69660 0.00337 -0.02251 -0.01275 433.67558 -175.68629 1151.11138 -0.00206 0.00000 0.00000 0.00000 + C 3.46296 0.00523 -0.00328 0.02958 0.00784 0.01215 -710.56508 96.24224 25.68437 -0.00786 0.00000 0.00000 0.00000 + C 4.39885 0.89499 0.89515 0.01193 -0.00583 -0.03231 266.71732 -264.68428 590.51639 0.00254 0.00000 0.00000 0.00000 +16 +time= 441.000 (fs) Energy= -92.33781 (Hartree) Temperature= 844.714 (Given Temp.= 686.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03267 3.54273 3.61198 -0.00080 0.02046 -0.03778 -876.52253 1345.15704 -662.10014 0.00540 0.00000 0.00000 0.00000 + C 0.91479 4.41825 4.46362 0.01842 0.01642 0.00618 -1634.62232 -1356.03269 608.12780 -0.00511 0.00000 0.00000 0.00000 + C -0.00166 1.75908 1.76693 0.01511 0.02586 0.01122 -1077.70921 67.24066 -1262.91482 -0.00060 0.00000 0.00000 0.00000 + C 0.89978 2.70997 2.68571 -0.00311 -0.06028 -0.00024 -494.23839 462.85193 599.64073 -0.00276 0.00000 0.00000 0.00000 + C 1.82559 -0.00909 1.80452 -0.01033 -0.01082 0.00221 597.83383 -321.77479 -571.10846 0.00564 0.00000 0.00000 0.00000 + C 2.75648 0.83686 2.64338 -0.03532 0.05613 0.01964 63.45536 -415.98477 -306.86773 -0.00760 0.00000 0.00000 0.00000 + C 1.74014 1.74097 3.54822 0.04149 0.00008 -0.00017 -548.99247 293.79503 835.36912 0.00192 0.00000 0.00000 0.00000 + C 2.65916 2.63124 4.47579 -0.02756 -0.00556 -0.03108 207.70286 6.35832 942.21259 0.00797 0.00000 0.00000 0.00000 + C 1.80510 1.77052 -0.02202 -0.04234 0.03053 0.02288 234.15450 495.59320 -835.22001 -0.00282 0.00000 0.00000 0.00000 + C 2.67177 2.70589 0.89475 0.00910 -0.03801 -0.01586 2334.80068 -279.88820 1285.89339 -0.00045 0.00000 0.00000 0.00000 + C 1.77914 3.55428 1.76717 -0.03275 0.03324 0.00482 -131.22465 72.42395 -461.94300 -0.00383 0.00000 0.00000 0.00000 + C 2.61918 4.47986 2.62544 0.02948 -0.02877 0.00967 327.66063 -221.12079 -983.77166 0.00325 0.00000 0.00000 0.00000 + C 3.59595 1.84024 1.72898 -0.01169 -0.02455 0.05934 818.01595 296.84188 -893.07384 0.00509 0.00000 0.00000 0.00000 + C 4.44297 2.72066 2.70807 0.00447 -0.01741 -0.02388 467.22126 -278.38805 1147.81768 -0.00005 0.00000 0.00000 0.00000 + C 3.45680 0.00657 -0.00250 0.03648 0.00512 0.01414 -616.62412 133.76334 78.06008 -0.01040 0.00000 0.00000 0.00000 + C 4.40214 0.89198 0.89995 0.00877 -0.00295 -0.04107 329.08864 -300.83605 479.87826 0.00438 0.00000 0.00000 0.00000 +16 +time= 442.000 (fs) Energy= -92.33220 (Hartree) Temperature= 867.684 (Given Temp.= 685.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02349 3.55763 3.60347 0.00562 0.00176 -0.02586 -917.71263 1489.96115 -850.36830 0.00972 0.00000 0.00000 0.00000 + C 0.89852 4.40480 4.47023 0.03108 0.03382 -0.00923 -1627.45743 -1345.27902 660.54705 -0.00544 0.00000 0.00000 0.00000 + C -0.01227 1.76088 1.75423 0.02507 0.01817 0.02759 -1060.41497 179.54135 -1270.23745 0.00066 0.00000 0.00000 0.00000 + C 0.89449 2.71225 2.69195 -0.00372 -0.05508 -0.00805 -528.61063 228.39886 624.60612 -0.00554 0.00000 0.00000 0.00000 + C 1.83140 -0.01291 1.79866 -0.02012 -0.01204 0.01581 580.25616 -381.28587 -586.51306 0.00528 0.00000 0.00000 0.00000 + C 2.75565 0.83489 2.64101 -0.03961 0.06618 0.01406 -82.83726 -196.78122 -237.20742 -0.00883 0.00000 0.00000 0.00000 + C 1.73617 1.74404 3.55693 0.04281 -0.00291 -0.00390 -397.35157 306.99451 870.81048 0.00150 0.00000 0.00000 0.00000 + C 2.66016 2.63107 4.48431 -0.03310 -0.00252 -0.04478 100.44837 -16.72325 851.74159 0.00864 0.00000 0.00000 0.00000 + C 1.80576 1.77698 -0.02977 -0.03446 0.01556 0.03683 65.61123 646.17163 -774.74711 -0.00365 0.00000 0.00000 0.00000 + C 2.69652 2.70136 0.90750 -0.01596 -0.02601 -0.03587 2474.49828 -452.42985 1274.59153 -0.00111 0.00000 0.00000 0.00000 + C 1.77639 3.55644 1.76256 -0.02251 0.02255 0.01273 -275.08590 216.10771 -461.59319 -0.00390 0.00000 0.00000 0.00000 + C 2.62384 4.47634 2.61559 0.01731 -0.01973 0.01187 466.52409 -352.09399 -985.54048 0.00377 0.00000 0.00000 0.00000 + C 3.60399 1.84230 1.72217 -0.00470 -0.03152 0.07522 804.19678 206.12214 -681.08321 0.00427 0.00000 0.00000 0.00000 + C 4.44804 2.71702 2.71904 0.00453 -0.01119 -0.03408 506.47579 -363.83965 1096.64104 0.00175 0.00000 0.00000 0.00000 + C 3.45191 0.00818 -0.00109 0.04251 0.00155 0.01481 -489.08865 161.32721 141.16800 -0.01304 0.00000 0.00000 0.00000 + C 4.40595 0.88872 0.90322 0.00518 0.00084 -0.04735 380.54836 -326.19171 327.18441 0.00592 0.00000 0.00000 0.00000 +16 +time= 443.000 (fs) Energy= -92.32324 (Hartree) Temperature= 842.267 (Given Temp.= 685.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01416 3.57323 3.59352 0.01287 -0.01864 -0.01217 -932.95999 1560.83987 -995.63846 0.01404 0.00000 0.00000 0.00000 + C 0.88286 4.39221 4.47672 0.04186 0.05025 -0.02347 -1565.34833 -1259.46962 649.70542 -0.00562 0.00000 0.00000 0.00000 + C -0.02226 1.76352 1.74216 0.03450 0.00844 0.04310 -999.60195 264.02621 -1207.64345 0.00201 0.00000 0.00000 0.00000 + C 0.88882 2.71231 2.69813 -0.00421 -0.04697 -0.01626 -566.74798 5.69802 617.21220 -0.00790 0.00000 0.00000 0.00000 + C 1.83660 -0.01739 1.79321 -0.02942 -0.01149 0.02840 519.99310 -448.19411 -544.62084 0.00438 0.00000 0.00000 0.00000 + C 2.75312 0.83564 2.63913 -0.04287 0.07383 0.00808 -253.60119 74.45153 -187.88362 -0.00975 0.00000 0.00000 0.00000 + C 1.73383 1.74712 3.56584 0.04240 -0.00543 -0.00835 -233.45973 307.90209 891.39784 0.00072 0.00000 0.00000 0.00000 + C 2.65981 2.63079 4.49130 -0.03667 0.00123 -0.05680 -35.03781 -27.91099 698.88854 0.00922 0.00000 0.00000 0.00000 + C 1.80498 1.78438 -0.03629 -0.02339 -0.00114 0.04849 -77.06349 739.49133 -652.09578 -0.00372 0.00000 0.00000 0.00000 + C 2.72164 2.69555 0.91927 -0.04255 -0.01089 -0.05477 2512.27370 -581.31434 1177.34352 -0.00226 0.00000 0.00000 0.00000 + C 1.77257 3.55965 1.75828 -0.01073 0.00943 0.01974 -381.81484 320.64548 -427.40239 -0.00357 0.00000 0.00000 0.00000 + C 2.62944 4.47184 2.60581 0.00385 -0.00884 0.01511 559.45313 -450.21543 -977.25911 0.00409 0.00000 0.00000 0.00000 + C 3.61218 1.84312 1.71824 0.00264 -0.03877 0.08801 818.54752 81.93877 -392.34495 0.00379 0.00000 0.00000 0.00000 + C 4.45351 2.71276 2.72903 0.00344 -0.00431 -0.04267 547.12743 -426.41195 999.39219 0.00311 0.00000 0.00000 0.00000 + C 3.44860 0.00993 0.00101 0.04725 -0.00232 0.01376 -330.36726 174.86082 209.75221 -0.01560 0.00000 0.00000 0.00000 + C 4.41013 0.88536 0.90463 0.00151 0.00512 -0.05045 418.60769 -336.33768 141.19668 0.00707 0.00000 0.00000 0.00000 +16 +time= 444.000 (fs) Energy= -92.31216 (Hartree) Temperature= 773.844 (Given Temp.= 685.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00499 3.58871 3.58263 0.02011 -0.03860 0.00178 -917.74507 1547.52650 -1088.52852 0.01785 0.00000 0.00000 0.00000 + C 0.86832 4.38121 4.48250 0.05058 0.06455 -0.03564 -1454.21582 -1099.86269 577.86163 -0.00559 0.00000 0.00000 0.00000 + C -0.03122 1.76662 1.73139 0.04265 -0.00199 0.05650 -895.85908 310.81104 -1076.12477 0.00355 0.00000 0.00000 0.00000 + C 0.88274 2.71038 2.70387 -0.00435 -0.03693 -0.02433 -608.31704 -192.20802 574.41850 -0.00971 0.00000 0.00000 0.00000 + C 1.84077 -0.02254 1.78874 -0.03792 -0.00891 0.03877 417.40833 -515.31467 -447.45025 0.00288 0.00000 0.00000 0.00000 + C 2.74866 0.83953 2.63751 -0.04446 0.07828 0.00255 -445.28260 389.33525 -161.57752 -0.01032 0.00000 0.00000 0.00000 + C 1.73319 1.75010 3.57478 0.04012 -0.00713 -0.01374 -64.35342 297.95678 893.45022 -0.00044 0.00000 0.00000 0.00000 + C 2.65790 2.63055 4.49619 -0.03766 0.00500 -0.06585 -191.41381 -23.74576 488.40900 0.00956 0.00000 0.00000 0.00000 + C 1.80319 1.79203 -0.04104 -0.01043 -0.01820 0.05756 -179.15078 765.70594 -474.59370 -0.00294 0.00000 0.00000 0.00000 + C 2.74602 2.68903 0.92923 -0.06832 0.00518 -0.07085 2437.52482 -651.42802 995.44255 -0.00351 0.00000 0.00000 0.00000 + C 1.76814 3.56339 1.75466 0.00150 -0.00483 0.02533 -443.16796 373.98395 -361.86506 -0.00266 0.00000 0.00000 0.00000 + C 2.63543 4.46677 2.59627 -0.00968 0.00272 0.01949 598.95440 -506.19592 -954.23769 0.00425 0.00000 0.00000 0.00000 + C 3.62082 1.84234 1.71787 0.00889 -0.04514 0.09639 863.74851 -78.15581 -37.20757 0.00312 0.00000 0.00000 0.00000 + C 4.45935 2.70813 2.73764 0.00136 0.00250 -0.04914 584.37392 -462.27989 861.12568 0.00401 0.00000 0.00000 0.00000 + C 3.44715 0.01166 0.00377 0.05029 -0.00597 0.01071 -144.85949 172.51318 276.65451 -0.01790 0.00000 0.00000 0.00000 + C 4.41456 0.88207 0.90397 -0.00187 0.00918 -0.04972 442.35509 -328.64186 -65.77701 0.00785 0.00000 0.00000 0.00000 +16 +time= 445.000 (fs) Energy= -92.30121 (Hartree) Temperature= 683.950 (Given Temp.= 684.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00373 3.60320 3.57137 0.02642 -0.05599 0.01452 -871.09710 1448.78251 -1126.05518 0.02120 0.00000 0.00000 0.00000 + C 0.85531 4.37248 4.48702 0.05721 0.07583 -0.04515 -1301.20893 -872.91760 451.44902 -0.00529 0.00000 0.00000 0.00000 + C -0.03876 1.76978 1.72257 0.04865 -0.01173 0.06657 -753.17110 315.36893 -882.18239 0.00512 0.00000 0.00000 0.00000 + C 0.87622 2.70683 2.70883 -0.00398 -0.02618 -0.03170 -652.06085 -355.95550 495.56090 -0.01101 0.00000 0.00000 0.00000 + C 1.84351 -0.02828 1.78572 -0.04548 -0.00426 0.04599 274.44617 -574.16735 -302.31331 0.00092 0.00000 0.00000 0.00000 + C 2.74215 0.84689 2.63594 -0.04380 0.07868 -0.00162 -651.56638 735.88589 -157.46972 -0.01057 0.00000 0.00000 0.00000 + C 1.73421 1.75290 3.58350 0.03587 -0.00761 -0.02035 102.07295 280.28589 872.49765 -0.00188 0.00000 0.00000 0.00000 + C 2.65431 2.63052 4.49849 -0.03536 0.00823 -0.07074 -358.48814 -3.56814 230.79364 0.00953 0.00000 0.00000 0.00000 + C 1.80088 1.79924 -0.04355 0.00289 -0.03411 0.06383 -230.80503 720.70029 -251.29957 -0.00184 0.00000 0.00000 0.00000 + C 2.76852 2.68247 0.93660 -0.09069 0.01963 -0.08224 2249.92750 -656.47096 737.73260 -0.00437 0.00000 0.00000 0.00000 + C 1.76358 3.56708 1.75196 0.01304 -0.01883 0.02890 -455.38683 369.17453 -269.91122 -0.00147 0.00000 0.00000 0.00000 + C 2.64125 4.46162 2.58716 -0.02206 0.01362 0.02501 582.69342 -515.61043 -911.45109 0.00437 0.00000 0.00000 0.00000 + C 3.63018 1.83962 1.72155 0.01237 -0.04905 0.09884 936.80502 -271.79444 368.09042 0.00188 0.00000 0.00000 0.00000 + C 4.46549 2.70343 2.74454 -0.00130 0.00849 -0.05288 614.10893 -470.80520 689.47834 0.00475 0.00000 0.00000 0.00000 + C 3.44776 0.01320 0.00711 0.05128 -0.00892 0.00559 61.14911 154.53527 333.35497 -0.01984 0.00000 0.00000 0.00000 + C 4.41908 0.87904 0.90119 -0.00440 0.01223 -0.04483 452.58124 -303.44369 -278.27507 0.00851 0.00000 0.00000 0.00000 +16 +time= 446.000 (fs) Energy= -92.29289 (Hartree) Temperature= 605.441 (Given Temp.= 684.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01168 3.61592 3.56026 0.03098 -0.06915 0.02488 -795.87463 1272.53318 -1111.38890 0.02399 0.00000 0.00000 0.00000 + C 0.84417 4.36659 4.48981 0.06206 0.08334 -0.05165 -1113.85245 -589.09607 279.69011 -0.00469 0.00000 0.00000 0.00000 + C -0.04455 1.77257 1.71620 0.05157 -0.01948 0.07231 -579.25519 278.91104 -637.73391 0.00651 0.00000 0.00000 0.00000 + C 0.86926 2.70201 2.71265 -0.00280 -0.01559 -0.03782 -696.07145 -481.17887 382.37997 -0.01194 0.00000 0.00000 0.00000 + C 1.84445 -0.03444 1.78451 -0.05190 0.00232 0.04928 93.70488 -615.95926 -120.66920 -0.00131 0.00000 0.00000 0.00000 + C 2.73351 0.85787 2.63423 -0.04028 0.07428 -0.00353 -863.57021 1098.43041 -170.75996 -0.01054 0.00000 0.00000 0.00000 + C 1.73679 1.75550 3.59173 0.02952 -0.00673 -0.02817 257.50876 259.77227 822.84996 -0.00337 0.00000 0.00000 0.00000 + C 2.64909 2.63083 4.49791 -0.02939 0.01039 -0.07052 -522.76219 30.99279 -58.10444 0.00912 0.00000 0.00000 0.00000 + C 1.79860 1.80531 -0.04347 0.01514 -0.04736 0.06714 -228.34350 606.60874 7.71754 -0.00057 0.00000 0.00000 0.00000 + C 2.78812 2.67646 0.94082 -0.10737 0.03036 -0.08736 1960.26441 -600.84210 421.29023 -0.00537 0.00000 0.00000 0.00000 + C 1.75939 3.57013 1.75037 0.02288 -0.03137 0.02989 -419.39622 305.01888 -159.06296 0.00012 0.00000 0.00000 0.00000 + C 2.64639 4.45682 2.57872 -0.03224 0.02256 0.03159 513.54706 -479.51054 -843.61796 0.00452 0.00000 0.00000 0.00000 + C 3.64046 1.83472 1.72956 0.01159 -0.04899 0.09427 1027.67403 -490.08072 800.55235 0.00005 0.00000 0.00000 0.00000 + C 4.47183 2.69888 2.74949 -0.00399 0.01293 -0.05339 633.89244 -454.48236 494.95376 0.00559 0.00000 0.00000 0.00000 + C 3.45056 0.01444 0.01081 0.05000 -0.01092 -0.00158 279.92896 123.29659 370.81261 -0.02118 0.00000 0.00000 0.00000 + C 4.42361 0.87639 0.89640 -0.00565 0.01368 -0.03569 452.60529 -264.41397 -478.90920 0.00908 0.00000 0.00000 0.00000 +16 +time= 447.000 (fs) Energy= -92.28904 (Hartree) Temperature= 571.299 (Given Temp.= 684.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01867 3.62626 3.54973 0.03315 -0.07693 0.03206 -698.44070 1033.81377 -1052.77947 0.02584 0.00000 0.00000 0.00000 + C 0.83519 4.36397 4.49055 0.06536 0.08666 -0.05484 -898.52772 -262.03410 73.46338 -0.00382 0.00000 0.00000 0.00000 + C -0.04841 1.77465 1.71260 0.05098 -0.02428 0.07315 -385.82413 208.30010 -359.07542 0.00758 0.00000 0.00000 0.00000 + C 0.86189 2.69634 2.71504 -0.00063 -0.00590 -0.04221 -737.03737 -567.19309 238.81946 -0.01250 0.00000 0.00000 0.00000 + C 1.84324 -0.04076 1.78533 -0.05680 0.01046 0.04815 -121.49612 -632.00644 82.38881 -0.00366 0.00000 0.00000 0.00000 + C 2.72281 0.87245 2.63230 -0.03356 0.06455 -0.00262 -1069.73349 1457.82977 -192.72396 -0.01015 0.00000 0.00000 0.00000 + C 1.74071 1.75792 3.59911 0.02112 -0.00450 -0.03692 392.85150 242.17560 738.45180 -0.00475 0.00000 0.00000 0.00000 + C 2.64240 2.63159 4.49433 -0.01976 0.01146 -0.06471 -668.71434 76.08221 -358.09218 0.00843 0.00000 0.00000 0.00000 + C 1.79686 1.80963 -0.04056 0.02505 -0.05689 0.06718 -174.03109 432.00034 291.53539 0.00084 0.00000 0.00000 0.00000 + C 2.80401 2.67148 0.94152 -0.11695 0.03622 -0.08540 1589.02576 -497.90348 70.25498 -0.00680 0.00000 0.00000 0.00000 + C 1.75599 3.57198 1.74998 0.03029 -0.04147 0.02792 -340.39881 185.28236 -39.46148 0.00215 0.00000 0.00000 0.00000 + C 2.65038 4.45278 2.57127 -0.03932 0.02872 0.03918 398.91993 -404.43135 -745.46597 0.00465 0.00000 0.00000 0.00000 + C 3.65166 1.82755 1.74188 0.00596 -0.04393 0.08194 1119.54810 -717.43398 1232.03797 -0.00245 0.00000 0.00000 0.00000 + C 4.47827 2.69469 2.75239 -0.00622 0.01526 -0.05018 643.52858 -418.97331 290.39082 0.00676 0.00000 0.00000 0.00000 + C 3.45559 0.01526 0.01461 0.04641 -0.01181 -0.01040 502.66694 82.27687 379.77008 -0.02176 0.00000 0.00000 0.00000 + C 4.42809 0.87422 0.88991 -0.00532 0.01305 -0.02264 447.66296 -217.78527 -649.51421 0.00962 0.00000 0.00000 0.00000 +16 +time= 448.000 (fs) Energy= -92.29009 (Hartree) Temperature= 601.989 (Given Temp.= 683.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02455 3.63379 3.54011 0.03246 -0.07891 0.03575 -587.99582 752.61605 -961.95224 0.02660 0.00000 0.00000 0.00000 + C 0.82858 4.36489 4.48900 0.06729 0.08555 -0.05455 -660.59887 92.59732 -154.88463 -0.00279 0.00000 0.00000 0.00000 + C -0.05027 1.77579 1.71195 0.04679 -0.02576 0.06884 -186.86545 114.44457 -65.36160 0.00820 0.00000 0.00000 0.00000 + C 0.85418 2.69018 2.71575 0.00266 0.00246 -0.04454 -770.87077 -616.33108 70.82409 -0.01276 0.00000 0.00000 0.00000 + C 1.83957 -0.04691 1.78822 -0.05970 0.01965 0.04238 -366.40826 -614.80736 289.25673 -0.00583 0.00000 0.00000 0.00000 + C 2.71025 0.89037 2.63018 -0.02383 0.04927 0.00117 -1256.68579 1791.95043 -211.84970 -0.00941 0.00000 0.00000 0.00000 + C 1.74570 1.76025 3.60525 0.01071 -0.00114 -0.04614 498.73429 233.24790 613.97484 -0.00588 0.00000 0.00000 0.00000 + C 2.63460 2.63286 4.48787 -0.00703 0.01173 -0.05346 -780.42175 127.51501 -646.40016 0.00744 0.00000 0.00000 0.00000 + C 1.79611 1.81173 -0.03468 0.03171 -0.06186 0.06371 -75.60057 209.92950 587.62045 0.00222 0.00000 0.00000 0.00000 + C 2.81564 2.66782 0.93865 -0.11910 0.03697 -0.07630 1162.64400 -366.26537 -287.25873 -0.00864 0.00000 0.00000 0.00000 + C 1.75372 3.57216 1.75075 0.03495 -0.04865 0.02285 -226.85651 17.85067 76.84928 0.00442 0.00000 0.00000 0.00000 + C 2.65288 4.44977 2.56515 -0.04286 0.03157 0.04741 249.88786 -300.46616 -611.54280 0.00467 0.00000 0.00000 0.00000 + C 3.66358 1.81821 1.75818 -0.00400 -0.03384 0.06216 1192.20567 -933.49282 1630.29782 -0.00521 0.00000 0.00000 0.00000 + C 4.48471 2.69097 2.75330 -0.00765 0.01520 -0.04305 644.60193 -372.45341 90.92755 0.00832 0.00000 0.00000 0.00000 + C 3.46279 0.01562 0.01813 0.04068 -0.01166 -0.02030 719.99355 35.73532 352.04659 -0.02151 0.00000 0.00000 0.00000 + C 4.43253 0.87250 0.88218 -0.00336 0.01040 -0.00648 444.23648 -172.07057 -772.54749 0.01015 0.00000 0.00000 0.00000 +16 +time= 449.000 (fs) Energy= -92.29485 (Hartree) Temperature= 697.392 (Given Temp.= 683.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02931 3.63830 3.53159 0.02901 -0.07531 0.03618 -475.99285 451.29223 -851.98457 0.02641 0.00000 0.00000 0.00000 + C 0.82453 4.36947 4.48508 0.06770 0.07992 -0.05075 -404.61069 457.58448 -391.74381 -0.00174 0.00000 0.00000 0.00000 + C -0.05025 1.77590 1.71418 0.03942 -0.02403 0.05981 2.80105 10.29644 222.69376 0.00824 0.00000 0.00000 0.00000 + C 0.84626 2.68385 2.71461 0.00698 0.00928 -0.04459 -792.53040 -632.54018 -114.08922 -0.01284 0.00000 0.00000 0.00000 + C 1.83323 -0.05249 1.79303 -0.05999 0.02932 0.03210 -634.11180 -558.38541 480.74657 -0.00747 0.00000 0.00000 0.00000 + C 2.69614 0.91113 2.62803 -0.01195 0.02908 0.00727 -1410.98722 2076.40662 -215.82427 -0.00857 0.00000 0.00000 0.00000 + C 1.75136 1.76263 3.60971 -0.00133 0.00302 -0.05491 565.37729 238.16946 445.54440 -0.00645 0.00000 0.00000 0.00000 + C 2.62616 2.63469 4.47887 0.00762 0.01167 -0.03747 -843.40040 182.24488 -899.64507 0.00620 0.00000 0.00000 0.00000 + C 1.79666 1.81130 -0.02586 0.03486 -0.06206 0.05655 55.16015 -42.59757 881.94144 0.00338 0.00000 0.00000 0.00000 + C 2.82273 2.66556 0.93243 -0.11456 0.03352 -0.06130 709.47902 -226.06679 -621.61384 -0.01104 0.00000 0.00000 0.00000 + C 1.75283 3.57029 1.75251 0.03673 -0.05248 0.01505 -88.88429 -187.07582 176.77115 0.00675 0.00000 0.00000 0.00000 + C 2.65368 4.44797 2.56078 -0.04272 0.03091 0.05581 79.66298 -180.27582 -437.35916 0.00447 0.00000 0.00000 0.00000 + C 3.67584 1.80705 1.77781 -0.01676 -0.01968 0.03645 1226.36462 -1116.57082 1962.65442 -0.00762 0.00000 0.00000 0.00000 + C 4.49111 2.68772 2.75243 -0.00835 0.01280 -0.03205 639.91973 -324.46659 -86.82377 0.01010 0.00000 0.00000 0.00000 + C 3.47202 0.01549 0.02095 0.03301 -0.01073 -0.03042 922.63294 -12.22740 281.53057 -0.02042 0.00000 0.00000 0.00000 + C 4.43702 0.87114 0.87385 -0.00000 0.00589 0.01159 449.11989 -135.78772 -832.79861 0.01061 0.00000 0.00000 0.00000 +16 +time= 450.000 (fs) Energy= -92.30103 (Hartree) Temperature= 837.443 (Given Temp.= 683.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03305 3.63982 3.52424 0.02337 -0.06673 0.03402 -373.74899 152.23936 -735.40276 0.02537 0.00000 0.00000 0.00000 + C 0.82317 4.37761 4.47886 0.06616 0.06981 -0.04345 -135.91021 814.33361 -622.58147 -0.00079 0.00000 0.00000 0.00000 + C -0.04855 1.77499 1.71903 0.02964 -0.01969 0.04679 169.48555 -91.05073 484.92952 0.00773 0.00000 0.00000 0.00000 + C 0.83829 2.67765 2.71153 0.01222 0.01453 -0.04226 -796.79276 -620.65782 -307.05888 -0.01274 0.00000 0.00000 0.00000 + C 1.82409 -0.05708 1.79940 -0.05697 0.03896 0.01788 -914.42094 -458.72564 636.99100 -0.00848 0.00000 0.00000 0.00000 + C 2.68092 0.93401 2.62608 0.00082 0.00521 0.01465 -1521.60383 2287.59038 -194.17066 -0.00762 0.00000 0.00000 0.00000 + C 1.75720 1.76524 3.61204 -0.01441 0.00749 -0.06215 583.98813 260.78035 232.87615 -0.00624 0.00000 0.00000 0.00000 + C 2.61769 2.63708 4.46791 0.02288 0.01181 -0.01814 -847.13518 239.01263 -1096.12843 0.00484 0.00000 0.00000 0.00000 + C 1.79870 1.80823 -0.01427 0.03467 -0.05762 0.04584 204.80777 -306.76520 1158.56635 0.00406 0.00000 0.00000 0.00000 + C 2.82529 2.66461 0.92336 -0.10472 0.02736 -0.04203 256.08107 -94.47054 -906.82126 -0.01353 0.00000 0.00000 0.00000 + C 1.75345 3.56612 1.75500 0.03592 -0.05300 0.00523 62.52575 -416.98799 248.06598 0.00885 0.00000 0.00000 0.00000 + C 2.65270 4.44739 2.55858 -0.03894 0.02702 0.06364 -97.25678 -57.74143 -220.16738 0.00401 0.00000 0.00000 0.00000 + C 3.68792 1.79457 1.79981 -0.03007 -0.00356 0.00730 1208.03083 -1247.64715 2200.56793 -0.00966 0.00000 0.00000 0.00000 + C 4.49743 2.68488 2.75018 -0.00862 0.00851 -0.01779 632.06356 -284.55256 -225.70601 0.01197 0.00000 0.00000 0.00000 + C 3.48303 0.01491 0.02260 0.02386 -0.00920 -0.03982 1101.51561 -58.36272 165.27994 -0.01856 0.00000 0.00000 0.00000 + C 4.44170 0.86997 0.86566 0.00432 0.00025 0.02995 468.37044 -116.99454 -819.24002 0.01079 0.00000 0.00000 0.00000 +16 +time= 451.000 (fs) Energy= -92.30616 (Hartree) Temperature= 990.622 (Given Temp.= 682.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03595 3.63859 3.51801 0.01646 -0.05428 0.02999 -290.81799 -123.37514 -622.56893 0.02381 0.00000 0.00000 0.00000 + C 0.82455 4.38904 4.47054 0.06208 0.05554 -0.03288 137.62541 1142.92371 -832.03058 -0.00024 0.00000 0.00000 0.00000 + C -0.04553 1.77320 1.72606 0.01844 -0.01352 0.03093 301.69395 -178.29261 702.89380 0.00689 0.00000 0.00000 0.00000 + C 0.83050 2.67179 2.70655 0.01809 0.01821 -0.03777 -778.69114 -585.66248 -498.26150 -0.01261 0.00000 0.00000 0.00000 + C 1.81215 -0.06022 1.80680 -0.05042 0.04812 0.00073 -1193.32741 -313.83263 739.31252 -0.00843 0.00000 0.00000 0.00000 + C 2.66510 0.95806 2.62468 0.01328 -0.02053 0.02186 -1582.05734 2405.32418 -140.39873 -0.00732 0.00000 0.00000 0.00000 + C 1.76267 1.76827 3.61184 -0.02774 0.01205 -0.06650 547.62157 303.02550 -19.60328 -0.00477 0.00000 0.00000 0.00000 + C 2.60983 2.64006 4.45572 0.03702 0.01243 0.00259 -786.15345 298.58768 -1218.63827 0.00323 0.00000 0.00000 0.00000 + C 1.80230 1.80260 -0.00027 0.03179 -0.04907 0.03195 359.71874 -563.18116 1400.78085 0.00423 0.00000 0.00000 0.00000 + C 2.82354 2.66478 0.91214 -0.09105 0.01988 -0.02058 -175.24141 16.74998 -1122.22690 -0.01528 0.00000 0.00000 0.00000 + C 1.75562 3.55954 1.75780 0.03288 -0.05030 -0.00553 216.74943 -658.51846 280.65511 0.01025 0.00000 0.00000 0.00000 + C 2.65005 4.44793 2.55897 -0.03193 0.02030 0.07002 -265.73582 53.59133 39.30880 0.00327 0.00000 0.00000 0.00000 + C 3.69924 1.78142 1.82305 -0.04198 0.01270 -0.02252 1131.77316 -1315.34880 2323.86434 -0.01095 0.00000 0.00000 0.00000 + C 4.50366 2.68227 2.74708 -0.00907 0.00290 -0.00132 622.16006 -260.89108 -310.18887 0.01362 0.00000 0.00000 0.00000 + C 3.49552 0.01391 0.02264 0.01381 -0.00736 -0.04726 1248.43643 -99.96183 4.22301 -0.01598 0.00000 0.00000 0.00000 + C 4.44676 0.86876 0.85839 0.00894 -0.00578 0.04672 506.24582 -121.13818 -727.12138 0.01028 0.00000 0.00000 0.00000 +16 +time= 452.000 (fs) Energy= -92.30842 (Hartree) Temperature= 1125.514 (Given Temp.= 682.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03829 3.63501 3.51280 0.00924 -0.03918 0.02476 -233.32594 -357.67105 -521.42571 0.02212 0.00000 0.00000 0.00000 + C 0.82860 4.40327 4.46049 0.05481 0.03759 -0.01944 404.92632 1423.18398 -1004.54102 -0.00015 0.00000 0.00000 0.00000 + C -0.04162 1.77077 1.73467 0.00671 -0.00636 0.01344 391.52883 -242.88649 861.73438 0.00587 0.00000 0.00000 0.00000 + C 0.82316 2.66646 2.69977 0.02419 0.02042 -0.03138 -734.08173 -532.90285 -677.88476 -0.01246 0.00000 0.00000 0.00000 + C 1.79761 -0.06146 1.81452 -0.04013 0.05634 -0.01812 -1454.53426 -123.90811 772.22326 -0.00738 0.00000 0.00000 0.00000 + C 2.64920 0.98222 2.62414 0.02448 -0.04635 0.02738 -1590.31876 2415.83248 -53.98002 -0.00794 0.00000 0.00000 0.00000 + C 1.76720 1.77193 3.60883 -0.04046 0.01645 -0.06682 452.64712 365.79961 -301.02856 -0.00202 0.00000 0.00000 0.00000 + C 2.60321 2.64369 4.44315 0.04873 0.01340 0.02268 -662.01018 362.76233 -1257.19362 0.00149 0.00000 0.00000 0.00000 + C 1.80738 1.79467 0.01565 0.02698 -0.03714 0.01547 508.24981 -793.31943 1592.19446 0.00383 0.00000 0.00000 0.00000 + C 2.81787 2.66579 0.89959 -0.07482 0.01226 0.00127 -566.58170 100.96769 -1254.63466 -0.01570 0.00000 0.00000 0.00000 + C 1.75926 3.55056 1.76049 0.02817 -0.04460 -0.01593 364.08626 -897.73284 268.58228 0.01065 0.00000 0.00000 0.00000 + C 2.64593 4.44934 2.56233 -0.02223 0.01132 0.07397 -411.36494 141.05152 336.13698 0.00237 0.00000 0.00000 0.00000 + C 3.70924 1.76826 1.84628 -0.05129 0.02757 -0.05048 1000.38734 -1315.42105 2322.92067 -0.01175 0.00000 0.00000 0.00000 + C 4.50975 2.67967 2.74379 -0.01011 -0.00320 0.01574 608.95500 -259.57772 -328.42564 0.01487 0.00000 0.00000 0.00000 + C 3.50909 0.01256 0.02069 0.00341 -0.00535 -0.05173 1357.13221 -135.38981 -195.06210 -0.01293 0.00000 0.00000 0.00000 + C 4.45241 0.86725 0.85279 0.01315 -0.01154 0.06010 564.30463 -150.78826 -559.61592 0.00913 0.00000 0.00000 0.00000 +16 +time= 453.000 (fs) Energy= -92.30697 (Hartree) Temperature= 1219.778 (Given Temp.= 682.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04032 3.62964 3.50842 0.00255 -0.02269 0.01898 -203.56869 -536.92982 -437.35301 0.02023 0.00000 0.00000 0.00000 + C 0.83511 4.41963 4.44924 0.04390 0.01657 -0.00359 651.21685 1635.82573 -1125.29940 -0.00003 0.00000 0.00000 0.00000 + C -0.03727 1.76798 1.74419 -0.00474 0.00112 -0.00437 434.62178 -279.46680 951.22990 0.00479 0.00000 0.00000 0.00000 + C 0.81655 2.66178 2.69141 0.03003 0.02125 -0.02366 -660.54997 -467.76320 -836.42069 -0.01216 0.00000 0.00000 0.00000 + C 1.78081 -0.06037 1.82177 -0.02647 0.06305 -0.03689 -1679.75683 108.32462 725.30749 -0.00586 0.00000 0.00000 0.00000 + C 2.63371 1.00535 2.62473 0.03397 -0.07082 0.03006 -1548.49239 2312.91953 59.09335 -0.00894 0.00000 0.00000 0.00000 + C 1.77019 1.77642 3.60289 -0.05141 0.02072 -0.06221 299.31417 448.72893 -594.41660 0.00175 0.00000 0.00000 0.00000 + C 2.59839 2.64802 4.43105 0.05696 0.01443 0.04007 -482.30079 432.72648 -1210.16607 -0.00018 0.00000 0.00000 0.00000 + C 1.81380 1.78486 0.03284 0.02110 -0.02270 -0.00271 641.24131 -980.73218 1718.33733 0.00264 0.00000 0.00000 0.00000 + C 2.80883 2.66735 0.88662 -0.05689 0.00508 0.02207 -903.83870 156.07618 -1297.73315 -0.01426 0.00000 0.00000 0.00000 + C 1.76423 3.53935 1.76260 0.02217 -0.03612 -0.02475 496.55292 -1120.61109 211.52990 0.00990 0.00000 0.00000 0.00000 + C 2.64072 4.45128 2.56894 -0.01043 0.00073 0.07451 -521.04251 193.75457 660.52252 0.00144 0.00000 0.00000 0.00000 + C 3.71747 1.75576 1.86827 -0.05759 0.03981 -0.07445 822.46003 -1250.19541 2199.21610 -0.01305 0.00000 0.00000 0.00000 + C 4.51564 2.67684 2.74104 -0.01199 -0.00899 0.03151 589.54973 -283.44678 -274.95386 0.01575 0.00000 0.00000 0.00000 + C 3.52332 0.01092 0.01648 -0.00660 -0.00332 -0.05219 1423.41904 -163.57098 -420.79492 -0.00971 0.00000 0.00000 0.00000 + C 4.45882 0.86519 0.84951 0.01623 -0.01630 0.06870 641.17404 -205.63978 -328.09890 0.00768 0.00000 0.00000 0.00000 +16 +time= 454.000 (fs) Energy= -92.30207 (Hartree) Temperature= 1264.535 (Given Temp.= 681.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04233 3.62312 3.50469 -0.00301 -0.00613 0.01303 -200.33189 -652.17509 -373.45661 0.01810 0.00000 0.00000 0.00000 + C 0.84370 4.43727 4.43743 0.02945 -0.00640 0.01402 859.12491 1763.76562 -1181.06143 0.00019 0.00000 0.00000 0.00000 + C -0.03297 1.76513 1.75385 -0.01526 0.00826 -0.02112 430.05445 -285.24111 966.66357 0.00387 0.00000 0.00000 0.00000 + C 0.81097 2.65783 2.68175 0.03512 0.02089 -0.01533 -558.06122 -395.58724 -966.27402 -0.01155 0.00000 0.00000 0.00000 + C 1.76230 -0.05660 1.82773 -0.01046 0.06761 -0.05372 -1851.64182 377.08141 595.79352 -0.00423 0.00000 0.00000 0.00000 + C 2.61910 1.02632 2.62660 0.04168 -0.09267 0.02929 -1461.26762 2097.37245 187.43448 -0.01012 0.00000 0.00000 0.00000 + C 1.77113 1.78193 3.59411 -0.05971 0.02477 -0.05232 93.48772 551.56285 -877.83257 0.00596 0.00000 0.00000 0.00000 + C 2.59578 2.65310 4.42020 0.06106 0.01515 0.05321 -260.08603 508.48723 -1085.21121 -0.00174 0.00000 0.00000 0.00000 + C 1.82133 1.77374 0.05052 0.01509 -0.00678 -0.02144 752.82984 -1111.91107 1768.27494 0.00114 0.00000 0.00000 0.00000 + C 2.79708 2.66918 0.87410 -0.03788 -0.00128 0.04058 -1175.89732 182.56768 -1251.67207 -0.01095 0.00000 0.00000 0.00000 + C 1.77030 3.52622 1.76375 0.01536 -0.02524 -0.03083 607.47471 -1313.31883 114.66939 0.00816 0.00000 0.00000 0.00000 + C 2.63488 4.45331 2.57891 0.00269 -0.01076 0.07090 -583.85667 203.28294 997.51794 0.00045 0.00000 0.00000 0.00000 + C 3.72356 1.74448 1.88792 -0.06081 0.04877 -0.09275 609.38361 -1127.96637 1964.51098 -0.01459 0.00000 0.00000 0.00000 + C 4.52124 2.67352 2.73952 -0.01440 -0.01368 0.04401 560.02362 -331.94219 -152.49830 0.01566 0.00000 0.00000 0.00000 + C 3.53779 0.00908 0.00993 -0.01566 -0.00140 -0.04793 1446.49816 -183.86997 -655.84375 -0.00643 0.00000 0.00000 0.00000 + C 4.46614 0.86237 0.84900 0.01749 -0.01958 0.07154 732.26556 -282.10830 -51.01486 0.00608 0.00000 0.00000 0.00000 +16 +time= 455.000 (fs) Energy= -92.29472 (Hartree) Temperature= 1264.328 (Given Temp.= 681.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04452 3.61612 3.50138 -0.00733 0.00928 0.00730 -219.82412 -699.92255 -331.34301 0.01561 0.00000 0.00000 0.00000 + C 0.85381 4.45522 4.42581 0.01205 -0.02950 0.03207 1011.12908 1794.86709 -1161.54708 0.00009 0.00000 0.00000 0.00000 + C -0.02917 1.76252 1.76295 -0.02448 0.01477 -0.03567 379.96683 -260.37786 909.58879 0.00357 0.00000 0.00000 0.00000 + C 0.80668 2.65461 2.67112 0.03885 0.01962 -0.00712 -429.12966 -321.27108 -1062.98093 -0.01052 0.00000 0.00000 0.00000 + C 1.74272 -0.04987 1.83162 0.00660 0.06917 -0.06679 -1957.10651 673.31496 389.43393 -0.00266 0.00000 0.00000 0.00000 + C 2.60575 1.04409 2.62977 0.04775 -0.11089 0.02534 -1334.67919 1776.93763 316.44382 -0.01091 0.00000 0.00000 0.00000 + C 1.76958 1.78867 3.58284 -0.06434 0.02828 -0.03753 -154.55790 673.53494 -1127.08863 0.00993 0.00000 0.00000 0.00000 + C 2.59566 2.65899 4.41122 0.06089 0.01531 0.06116 -12.27069 588.60727 -897.77987 -0.00304 0.00000 0.00000 0.00000 + C 1.82973 1.76196 0.06788 0.00974 0.00956 -0.03934 840.98419 -1177.63877 1736.39733 0.00024 0.00000 0.00000 0.00000 + C 2.78333 2.67101 0.86287 -0.01838 -0.00667 0.05592 -1374.22923 182.81780 -1122.86781 -0.00655 0.00000 0.00000 0.00000 + C 1.77722 3.51159 1.76364 0.00790 -0.01235 -0.03345 691.96021 -1463.26903 -11.39897 0.00576 0.00000 0.00000 0.00000 + C 2.62896 4.45495 2.59219 0.01652 -0.02232 0.06272 -592.06235 164.40422 1328.22543 -0.00092 0.00000 0.00000 0.00000 + C 3.72730 1.73487 1.90431 -0.06139 0.05432 -0.10476 373.78193 -960.73467 1639.44087 -0.01635 0.00000 0.00000 0.00000 + C 4.52642 2.66951 2.73979 -0.01668 -0.01671 0.05145 517.85126 -400.84873 27.12507 0.01440 0.00000 0.00000 0.00000 + C 3.55207 0.00712 0.00113 -0.02331 0.00018 -0.03864 1428.37147 -196.25982 -879.31795 -0.00315 0.00000 0.00000 0.00000 + C 4.47444 0.85863 0.85148 0.01658 -0.02093 0.06843 829.81468 -374.16139 247.66901 0.00449 0.00000 0.00000 0.00000 +16 +time= 456.000 (fs) Energy= -92.28632 (Hartree) Temperature= 1233.125 (Given Temp.= 681.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04710 3.60930 3.49827 -0.01036 0.02244 0.00217 -257.52728 -682.48702 -311.04986 0.01251 0.00000 0.00000 0.00000 + C 0.86474 4.47247 4.41519 -0.00715 -0.05106 0.04911 1092.11117 1725.18773 -1062.47811 0.00017 0.00000 0.00000 0.00000 + C -0.02629 1.76046 1.77082 -0.03220 0.02022 -0.04703 288.47792 -206.59307 787.19821 0.00393 0.00000 0.00000 0.00000 + C 0.80389 2.65213 2.65986 0.04063 0.01770 0.00016 -279.35824 -248.96952 -1125.41476 -0.00903 0.00000 0.00000 0.00000 + C 1.72283 -0.04003 1.83283 0.02338 0.06706 -0.07456 -1989.02719 983.78561 120.62200 -0.00175 0.00000 0.00000 0.00000 + C 2.59400 1.05774 2.63409 0.05222 -0.12456 0.01906 -1174.99463 1365.11118 432.13468 -0.01054 0.00000 0.00000 0.00000 + C 1.76528 1.79679 3.56965 -0.06451 0.03066 -0.01902 -429.53440 812.35869 -1319.10817 0.01306 0.00000 0.00000 0.00000 + C 2.59809 2.66569 4.40453 0.05662 0.01493 0.06372 242.66059 670.41642 -668.59961 -0.00399 0.00000 0.00000 0.00000 + C 1.83881 1.75023 0.08412 0.00517 0.02535 -0.05535 907.13740 -1173.51390 1623.66435 0.00008 0.00000 0.00000 0.00000 + C 2.76840 2.67261 0.85365 0.00119 -0.01113 0.06735 -1493.32166 160.09095 -922.49694 -0.00169 0.00000 0.00000 0.00000 + C 1.78468 3.49599 1.76211 0.00000 0.00186 -0.03221 745.85768 -1559.77034 -152.41723 0.00306 0.00000 0.00000 0.00000 + C 2.62355 4.45571 2.60851 0.03031 -0.03318 0.05003 -540.92270 75.42783 1631.50153 -0.00281 0.00000 0.00000 0.00000 + C 3.72857 1.72725 1.91680 -0.06001 0.05663 -0.11046 127.20414 -762.18141 1249.18490 -0.01832 0.00000 0.00000 0.00000 + C 4.53105 2.66467 2.74222 -0.01819 -0.01749 0.05244 463.30399 -483.43265 243.61600 0.01223 0.00000 0.00000 0.00000 + C 3.56581 0.00510 -0.00955 -0.02921 0.00115 -0.02445 1373.61732 -201.76909 -1068.47557 0.00003 0.00000 0.00000 0.00000 + C 4.48368 0.85389 0.85690 0.01322 -0.02000 0.05972 924.31590 -473.66141 542.11858 0.00307 0.00000 0.00000 0.00000 +16 +time= 457.000 (fs) Energy= -92.27819 (Hartree) Temperature= 1188.650 (Given Temp.= 680.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05018 3.60322 3.49516 -0.01220 0.03255 -0.00189 -308.36522 -607.47509 -310.74477 0.00863 0.00000 0.00000 0.00000 + C 0.87566 4.48806 4.40632 -0.02674 -0.06949 0.06353 1092.09986 1558.79562 -886.23866 0.00080 0.00000 0.00000 0.00000 + C -0.02468 1.75918 1.77694 -0.03814 0.02439 -0.05462 161.18536 -127.71401 611.67552 0.00468 0.00000 0.00000 0.00000 + C 0.80272 2.65031 2.64830 0.03992 0.01562 0.00592 -117.08925 -181.81303 -1156.11915 -0.00708 0.00000 0.00000 0.00000 + C 1.70337 -0.02711 1.83094 0.03900 0.06082 -0.07605 -1946.41538 1291.99843 -188.76749 -0.00178 0.00000 0.00000 0.00000 + C 2.58411 1.06655 2.63933 0.05496 -0.13275 0.01141 -988.93399 880.63117 523.82182 -0.00865 0.00000 0.00000 0.00000 + C 1.75816 1.80642 3.55529 -0.05947 0.03085 0.00158 -712.12755 963.23855 -1435.57012 0.01517 0.00000 0.00000 0.00000 + C 2.60295 2.67321 4.40033 0.04872 0.01422 0.06123 486.43288 751.44339 -420.21496 -0.00470 0.00000 0.00000 0.00000 + C 1.84834 1.73923 0.09849 0.00092 0.03937 -0.06807 953.65675 -1099.93408 1436.47573 0.00017 0.00000 0.00000 0.00000 + C 2.75310 2.67378 0.84699 0.02064 -0.01492 0.07445 -1529.98570 117.71613 -665.91998 0.00335 0.00000 0.00000 0.00000 + C 1.79234 3.48004 1.75919 -0.00812 0.01660 -0.02706 766.23355 -1595.32257 -291.83242 0.00040 0.00000 0.00000 0.00000 + C 2.61926 4.45509 2.62737 0.04326 -0.04243 0.03334 -429.14872 -61.70580 1886.25220 -0.00510 0.00000 0.00000 0.00000 + C 3.72736 1.72179 1.92501 -0.05750 0.05612 -0.11022 -121.10774 -546.08644 820.59349 -0.02030 0.00000 0.00000 0.00000 + C 4.53505 2.65897 2.74692 -0.01846 -0.01583 0.04639 399.58265 -570.31251 470.02417 0.00958 0.00000 0.00000 0.00000 + C 3.57869 0.00308 -0.02156 -0.03329 0.00133 -0.00600 1288.93737 -202.67845 -1200.73931 0.00305 0.00000 0.00000 0.00000 + C 4.49373 0.84818 0.86497 0.00752 -0.01644 0.04631 1005.04511 -570.78130 807.30394 0.00178 0.00000 0.00000 0.00000 +16 +time= 458.000 (fs) Energy= -92.27125 (Hartree) Temperature= 1146.765 (Given Temp.= 680.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05386 3.59836 3.49189 -0.01281 0.03898 -0.00450 -367.52416 -486.57554 -326.59786 0.00411 0.00000 0.00000 0.00000 + C 0.88573 4.50113 4.39990 -0.04514 -0.08297 0.07377 1007.48253 1307.27768 -642.70753 0.00155 0.00000 0.00000 0.00000 + C -0.02462 1.75889 1.78092 -0.04208 0.02709 -0.05814 5.31021 -28.83852 398.40519 0.00566 0.00000 0.00000 0.00000 + C 0.80319 2.64910 2.63670 0.03632 0.01380 0.00986 46.82271 -121.02644 -1160.63233 -0.00477 0.00000 0.00000 0.00000 + C 1.68504 -0.01132 1.82582 0.05316 0.05022 -0.07077 -1832.63016 1579.31891 -512.01360 -0.00246 0.00000 0.00000 0.00000 + C 2.57627 1.07002 2.64518 0.05547 -0.13453 0.00344 -784.10425 347.10068 584.76822 -0.00552 0.00000 0.00000 0.00000 + C 1.74837 1.81759 3.54064 -0.04879 0.02766 0.02241 -979.40314 1116.75737 -1465.30550 0.01620 0.00000 0.00000 0.00000 + C 2.60998 2.68151 4.39859 0.03778 0.01344 0.05448 702.45940 829.97993 -174.55156 -0.00520 0.00000 0.00000 0.00000 + C 1.85816 1.72960 0.11036 -0.00376 0.05046 -0.07646 981.37252 -962.90754 1187.73320 0.00061 0.00000 0.00000 0.00000 + C 2.73828 2.67437 0.84328 0.03961 -0.01820 0.07699 -1482.50416 58.22363 -371.10800 0.00800 0.00000 0.00000 0.00000 + C 1.79986 3.46437 1.75507 -0.01614 0.03112 -0.01828 751.35712 -1566.16884 -412.56553 -0.00185 0.00000 0.00000 0.00000 + C 2.61667 4.45268 2.64811 0.05451 -0.04919 0.01347 -259.16154 -240.93213 2073.49393 -0.00785 0.00000 0.00000 0.00000 + C 3.72371 1.71854 1.92881 -0.05439 0.05316 -0.10490 -365.18806 -324.92121 379.79681 -0.02193 0.00000 0.00000 0.00000 + C 4.53837 2.65246 2.75368 -0.01770 -0.01190 0.03344 332.12574 -651.01266 676.06393 0.00679 0.00000 0.00000 0.00000 + C 3.59051 0.00105 -0.03412 -0.03542 0.00062 0.01568 1181.89503 -202.22553 -1256.30620 0.00604 0.00000 0.00000 0.00000 + C 4.50435 0.84164 0.87519 -0.00017 -0.01007 0.02957 1061.69019 -654.04980 1021.52683 0.00062 0.00000 0.00000 0.00000 +16 +time= 459.000 (fs) Energy= -92.26585 (Hartree) Temperature= 1117.196 (Given Temp.= 680.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05816 3.59501 3.48836 -0.01197 0.04159 -0.00531 -429.67547 -334.69453 -352.96879 -0.00083 0.00000 0.00000 0.00000 + C 0.89415 4.51103 4.39641 -0.06068 -0.09013 0.07822 841.82203 990.51967 -349.04599 0.00231 0.00000 0.00000 0.00000 + C -0.02633 1.75973 1.78256 -0.04366 0.02796 -0.05774 -170.66943 83.87535 164.42355 0.00665 0.00000 0.00000 0.00000 + C 0.80518 2.64844 2.62523 0.02965 0.01267 0.01186 199.69483 -66.01194 -1146.18025 -0.00233 0.00000 0.00000 0.00000 + C 1.66852 0.00694 1.81762 0.06619 0.03548 -0.05895 -1652.71370 1825.86712 -819.82824 -0.00320 0.00000 0.00000 0.00000 + C 2.57057 1.06795 2.65130 0.05324 -0.12910 -0.00417 -570.30365 -207.43431 612.64525 -0.00171 0.00000 0.00000 0.00000 + C 1.73631 1.83017 3.52658 -0.03253 0.02017 0.04169 -1206.15781 1258.25717 -1405.40707 0.01631 0.00000 0.00000 0.00000 + C 2.61874 2.69056 4.39908 0.02459 0.01286 0.04449 876.55259 905.42754 49.23869 -0.00554 0.00000 0.00000 0.00000 + C 1.86804 1.72186 0.11932 -0.00991 0.05757 -0.07978 988.15147 -774.01302 895.32196 0.00139 0.00000 0.00000 0.00000 + C 2.72476 2.67420 0.84270 0.05767 -0.02129 0.07499 -1351.17145 -16.45551 -57.67715 0.01172 0.00000 0.00000 0.00000 + C 1.80687 3.44965 1.75008 -0.02363 0.04462 -0.00651 701.06220 -1472.07727 -498.55142 -0.00336 0.00000 0.00000 0.00000 + C 2.61630 4.44816 2.66988 0.06332 -0.05273 -0.00841 -37.30070 -452.15404 2177.65044 -0.01121 0.00000 0.00000 0.00000 + C 3.71770 1.71744 1.92831 -0.05096 0.04807 -0.09531 -601.20049 -109.99507 -50.16620 -0.02282 0.00000 0.00000 0.00000 + C 4.54103 2.64530 2.76200 -0.01653 -0.00627 0.01468 265.62266 -715.73010 831.49993 0.00388 0.00000 0.00000 0.00000 + C 3.60112 -0.00099 -0.04632 -0.03558 -0.00092 0.03905 1060.92029 -204.22029 -1219.71329 0.00940 0.00000 0.00000 0.00000 + C 4.51520 0.83453 0.88688 -0.00938 -0.00100 0.01101 1085.36664 -711.16077 1168.75857 -0.00068 0.00000 0.00000 0.00000 +16 +time= 460.000 (fs) Energy= -92.26173 (Hartree) Temperature= 1101.452 (Given Temp.= 679.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06304 3.59333 3.48454 -0.00935 0.04045 -0.00400 -488.67563 -167.84641 -382.53190 -0.00605 0.00000 0.00000 0.00000 + C 0.90021 4.51738 4.39611 -0.07210 -0.09000 0.07570 606.02625 634.86332 -29.53075 0.00340 0.00000 0.00000 0.00000 + C -0.02990 1.76176 1.78183 -0.04262 0.02671 -0.05368 -356.62783 202.58126 -73.29949 0.00735 0.00000 0.00000 0.00000 + C 0.80846 2.64829 2.61403 0.02013 0.01236 0.01212 327.79507 -14.35857 -1120.66279 -0.00001 0.00000 0.00000 0.00000 + C 1.65441 0.02706 1.80679 0.07860 0.01715 -0.04155 -1410.81799 2012.55309 -1083.28463 -0.00381 0.00000 0.00000 0.00000 + C 2.56697 1.06044 2.65738 0.04785 -0.11613 -0.01124 -359.80683 -751.05076 608.12444 0.00229 0.00000 0.00000 0.00000 + C 1.72264 1.84386 3.51398 -0.01158 0.00831 0.05811 -1367.32298 1369.07616 -1260.68442 0.01550 0.00000 0.00000 0.00000 + C 2.62872 2.70034 4.40144 0.00993 0.01260 0.03221 997.72250 978.27983 236.21011 -0.00562 0.00000 0.00000 0.00000 + C 1.87771 1.71636 0.12512 -0.01822 0.06011 -0.07785 967.52508 -549.63738 580.84916 0.00211 0.00000 0.00000 0.00000 + C 2.71338 2.67314 0.84524 0.07416 -0.02427 0.06886 -1138.53536 -105.62763 254.44856 0.01453 0.00000 0.00000 0.00000 + C 1.81304 3.43649 1.74472 -0.02993 0.05624 0.00739 617.11839 -1316.42063 -536.16268 -0.00405 0.00000 0.00000 0.00000 + C 2.61856 4.44134 2.69176 0.06872 -0.05264 -0.03079 226.50939 -681.84116 2188.28159 -0.01491 0.00000 0.00000 0.00000 + C 3.70943 1.71833 1.92381 -0.04726 0.04106 -0.08250 -826.69918 88.65133 -449.34974 -0.02255 0.00000 0.00000 0.00000 + C 4.54305 2.63774 2.77110 -0.01571 0.00036 -0.00788 202.19138 -756.83694 910.34906 0.00079 0.00000 0.00000 0.00000 + C 3.61047 -0.00311 -0.05714 -0.03353 -0.00318 0.06248 934.59138 -212.22842 -1082.10501 0.01319 0.00000 0.00000 0.00000 + C 4.52589 0.82723 0.89927 -0.01967 0.01042 -0.00791 1069.00638 -730.15709 1239.34852 -0.00218 0.00000 0.00000 0.00000 +16 +time= 461.000 (fs) Energy= -92.25828 (Hartree) Temperature= 1094.069 (Given Temp.= 679.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06841 3.59331 3.48047 -0.00471 0.03576 -0.00054 -536.83040 -2.09944 -406.35094 -0.01124 0.00000 0.00000 0.00000 + C 0.90338 4.52010 4.39897 -0.07895 -0.08241 0.06584 316.74567 271.38799 285.98843 0.00485 0.00000 0.00000 0.00000 + C -0.03531 1.76494 1.77885 -0.03884 0.02319 -0.04655 -541.15219 318.03798 -298.61699 0.00770 0.00000 0.00000 0.00000 + C 0.81264 2.64866 2.60312 0.00841 0.01295 0.01107 418.19213 37.08384 -1091.23061 0.00205 0.00000 0.00000 0.00000 + C 1.64331 0.04829 1.79402 0.09045 -0.00410 -0.01989 -1109.40070 2122.49326 -1277.14977 -0.00427 0.00000 0.00000 0.00000 + C 2.56531 1.04794 2.66311 0.03934 -0.09600 -0.01781 -166.78600 -1249.89952 572.91974 0.00599 0.00000 0.00000 0.00000 + C 1.70822 1.85816 3.50356 0.01216 -0.00705 0.07096 -1441.50297 1429.89534 -1041.96639 0.01383 0.00000 0.00000 0.00000 + C 2.63930 2.71084 4.40519 -0.00512 0.01279 0.01885 1058.29565 1049.57240 375.27184 -0.00535 0.00000 0.00000 0.00000 + C 1.88681 1.71327 0.12780 -0.02834 0.05788 -0.07117 910.02893 -309.06560 267.09713 0.00231 0.00000 0.00000 0.00000 + C 2.70487 2.67106 0.85071 0.08773 -0.02696 0.05924 -850.49645 -208.81465 546.83736 0.01641 0.00000 0.00000 0.00000 + C 1.81808 3.42542 1.73957 -0.03420 0.06528 0.02218 504.07258 -1106.58953 -515.37632 -0.00397 0.00000 0.00000 0.00000 + C 2.62374 4.43220 2.71278 0.07008 -0.04871 -0.05203 517.79461 -914.40571 2101.51645 -0.01826 0.00000 0.00000 0.00000 + C 3.69903 1.72095 1.91579 -0.04304 0.03225 -0.06742 -1039.50627 261.82933 -802.07863 -0.02098 0.00000 0.00000 0.00000 + C 4.54445 2.63004 2.78005 -0.01585 0.00717 -0.03182 140.63240 -769.61070 894.87985 -0.00223 0.00000 0.00000 0.00000 + C 3.61859 -0.00541 -0.06556 -0.02932 -0.00605 0.08419 812.54049 -229.39256 -841.75920 0.01702 0.00000 0.00000 0.00000 + C 4.53597 0.82023 0.91157 -0.03056 0.02330 -0.02570 1007.37253 -700.42241 1230.01803 -0.00386 0.00000 0.00000 0.00000 +16 +time= 462.000 (fs) Energy= -92.25501 (Hartree) Temperature= 1087.416 (Given Temp.= 679.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07406 3.59478 3.47632 0.00211 0.02784 0.00491 -565.44112 147.14112 -415.39587 -0.01592 0.00000 0.00000 0.00000 + C 0.90331 4.51942 4.40463 -0.08158 -0.06795 0.04923 -6.83933 -67.43526 565.56586 0.00661 0.00000 0.00000 0.00000 + C -0.04243 1.76914 1.77387 -0.03245 0.01739 -0.03699 -712.13160 420.34404 -497.65940 0.00746 0.00000 0.00000 0.00000 + C 0.81725 2.64958 2.59248 -0.00446 0.01426 0.00944 460.58934 91.90602 -1063.52110 0.00368 0.00000 0.00000 0.00000 + C 1.63581 0.06971 1.78020 0.10107 -0.02716 0.00421 -750.95989 2141.81940 -1381.74168 -0.00412 0.00000 0.00000 0.00000 + C 2.56525 1.03122 2.66820 0.02836 -0.06989 -0.02426 -5.38829 -1671.33636 508.57673 0.00904 0.00000 0.00000 0.00000 + C 1.69407 1.87241 3.49592 0.03614 -0.02425 0.07992 -1415.20149 1425.09993 -763.70908 0.01149 0.00000 0.00000 0.00000 + C 2.64985 2.72205 4.40980 -0.01960 0.01317 0.00553 1055.18843 1121.01564 460.43127 -0.00492 0.00000 0.00000 0.00000 + C 1.89489 1.71255 0.12755 -0.03910 0.05127 -0.06096 807.56855 -72.81470 -24.95282 0.00193 0.00000 0.00000 0.00000 + C 2.69988 2.66781 0.85875 0.09692 -0.02890 0.04693 -498.98791 -324.62486 803.35673 0.01730 0.00000 0.00000 0.00000 + C 1.82178 3.41689 1.73525 -0.03566 0.07126 0.03646 370.26104 -853.09294 -431.51876 -0.00338 0.00000 0.00000 0.00000 + C 2.63193 4.42087 2.73198 0.06673 -0.04101 -0.07054 819.03618 -1132.95129 1920.56310 -0.02061 0.00000 0.00000 0.00000 + C 3.68667 1.72496 1.90483 -0.03784 0.02190 -0.05090 -1236.50740 400.95729 -1096.72686 -0.01818 0.00000 0.00000 0.00000 + C 4.54523 2.62251 2.78783 -0.01706 0.01383 -0.05471 77.12916 -752.64274 777.64706 -0.00521 0.00000 0.00000 0.00000 + C 3.62564 -0.00799 -0.07061 -0.02289 -0.00933 0.10244 704.33443 -258.34738 -504.92455 0.02051 0.00000 0.00000 0.00000 + C 4.54494 0.81408 0.92301 -0.04118 0.03652 -0.04131 897.34990 -615.03791 1144.00936 -0.00569 0.00000 0.00000 0.00000 +16 +time= 463.000 (fs) Energy= -92.25191 (Hartree) Temperature= 1077.590 (Given Temp.= 678.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07972 3.59744 3.47231 0.01095 0.01712 0.01197 -565.08836 265.64120 -401.09620 -0.01977 0.00000 0.00000 0.00000 + C 0.89984 4.51591 4.41242 -0.08082 -0.04833 0.02756 -346.67422 -351.24489 779.38883 0.00888 0.00000 0.00000 0.00000 + C -0.05101 1.77413 1.76728 -0.02398 0.00964 -0.02577 -858.00090 499.42193 -659.13255 0.00637 0.00000 0.00000 0.00000 + C 0.82174 2.65111 2.58208 -0.01719 0.01590 0.00822 449.12577 152.98051 -1040.15935 0.00486 0.00000 0.00000 0.00000 + C 1.63239 0.09032 1.76635 0.10956 -0.05081 0.02870 -341.17722 2061.41766 -1385.01917 -0.00327 0.00000 0.00000 0.00000 + C 2.56638 1.01135 2.67235 0.01599 -0.03980 -0.03064 112.81206 -1987.55062 415.37818 0.01139 0.00000 0.00000 0.00000 + C 1.68121 1.88587 3.49150 0.05757 -0.04107 0.08481 -1285.96468 1345.96385 -442.18359 0.00859 0.00000 0.00000 0.00000 + C 2.65975 2.73398 4.41470 -0.03264 0.01334 -0.00665 989.64695 1193.13309 490.58388 -0.00437 0.00000 0.00000 0.00000 + C 1.90146 1.71395 0.12475 -0.04881 0.04110 -0.04878 657.07038 139.94785 -279.12714 0.00090 0.00000 0.00000 0.00000 + C 2.69886 2.66331 0.86886 0.10012 -0.02938 0.03296 -102.67933 -449.65592 1011.21534 0.01714 0.00000 0.00000 0.00000 + C 1.82406 3.41120 1.73239 -0.03372 0.07400 0.04858 227.44166 -568.91190 -286.00528 -0.00278 0.00000 0.00000 0.00000 + C 2.64303 4.40766 2.74854 0.05851 -0.02968 -0.08510 1109.57671 -1320.71946 1655.97272 -0.02144 0.00000 0.00000 0.00000 + C 3.67254 1.72994 1.89157 -0.03145 0.01042 -0.03373 -1412.75089 498.55320 -1325.24224 -0.01429 0.00000 0.00000 0.00000 + C 4.54530 2.61545 2.79344 -0.01902 0.02003 -0.07438 7.34706 -706.16139 561.67027 -0.00830 0.00000 0.00000 0.00000 + C 3.63184 -0.01100 -0.07146 -0.01468 -0.01261 0.11560 619.76855 -300.86094 -85.67606 0.02339 0.00000 0.00000 0.00000 + C 4.55234 0.80936 0.93290 -0.05067 0.04880 -0.05372 739.54645 -471.95416 989.43236 -0.00730 0.00000 0.00000 0.00000 +16 +time= 464.000 (fs) Energy= -92.24963 (Hartree) Temperature= 1069.091 (Given Temp.= 678.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08499 3.60084 3.46874 0.02133 0.00436 0.01999 -526.94527 340.79045 -356.53192 -0.02255 0.00000 0.00000 0.00000 + C 0.89297 4.51034 4.42147 -0.07723 -0.02607 0.00343 -687.59554 -556.70744 904.57479 0.01159 0.00000 0.00000 0.00000 + C -0.06070 1.77960 1.75953 -0.01416 0.00072 -0.01369 -969.17448 546.55408 -775.07014 0.00462 0.00000 0.00000 0.00000 + C 0.82558 2.65333 2.57188 -0.02840 0.01720 0.00851 383.62415 221.52761 -1019.70380 0.00557 0.00000 0.00000 0.00000 + C 1.63350 0.10910 1.75351 0.11458 -0.07333 0.05146 110.35190 1877.72531 -1283.90418 -0.00196 0.00000 0.00000 0.00000 + C 2.56819 0.98956 2.67529 0.00364 -0.00805 -0.03636 180.94515 -2179.28544 293.48737 0.01315 0.00000 0.00000 0.00000 + C 1.67057 1.89781 3.49055 0.07410 -0.05551 0.08530 -1063.40625 1193.27702 -94.99827 0.00516 0.00000 0.00000 0.00000 + C 2.66842 2.74663 4.41940 -0.04362 0.01253 -0.01674 867.01973 1264.86853 469.52143 -0.00376 0.00000 0.00000 0.00000 + C 1.90609 1.71708 0.11990 -0.05576 0.02844 -0.03629 462.71997 313.19976 -485.75235 -0.00068 0.00000 0.00000 0.00000 + C 2.70198 2.65754 0.88048 0.09596 -0.02759 0.01802 312.72714 -577.58045 1161.94436 0.01623 0.00000 0.00000 0.00000 + C 1.82496 3.40852 1.73152 -0.02801 0.07353 0.05706 90.20501 -268.13010 -87.52670 -0.00230 0.00000 0.00000 0.00000 + C 2.65671 4.39305 2.76178 0.04573 -0.01525 -0.09499 1367.94337 -1461.48066 1323.91826 -0.02095 0.00000 0.00000 0.00000 + C 3.65692 1.73543 1.87674 -0.02341 -0.00162 -0.01653 -1562.35904 548.90065 -1483.16486 -0.00963 0.00000 0.00000 0.00000 + C 4.54458 2.60913 2.79604 -0.02107 0.02576 -0.08917 -71.62987 -631.83757 259.68223 -0.01136 0.00000 0.00000 0.00000 + C 3.63751 -0.01457 -0.06752 -0.00549 -0.01538 0.12224 567.00811 -357.02197 394.42961 0.02540 0.00000 0.00000 0.00000 + C 4.55772 0.80661 0.94070 -0.05817 0.05906 -0.06225 538.56592 -274.79980 779.09419 -0.00852 0.00000 0.00000 0.00000 +16 +time= 465.000 (fs) Energy= -92.24927 (Hartree) Temperature= 1074.386 (Given Temp.= 678.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08943 3.60448 3.46597 0.03229 -0.00935 0.02813 -444.31253 363.12937 -277.49701 -0.02419 0.00000 0.00000 0.00000 + C 0.88280 4.50363 4.43076 -0.07082 -0.00421 -0.01992 -1016.64469 -671.18224 929.21423 0.01437 0.00000 0.00000 0.00000 + C -0.07109 1.78516 1.75112 -0.00389 -0.00841 -0.00172 -1039.21596 556.14839 -840.91354 0.00240 0.00000 0.00000 0.00000 + C 0.82828 2.65629 2.56192 -0.03684 0.01755 0.01143 269.93917 295.91788 -996.02649 0.00591 0.00000 0.00000 0.00000 + C 1.63938 0.12504 1.74267 0.11419 -0.09283 0.06994 588.06027 1594.66054 -1084.66098 -0.00040 0.00000 0.00000 0.00000 + C 2.57017 0.96718 2.67674 -0.00732 0.02309 -0.04048 198.16445 -2237.46434 145.65674 0.01466 0.00000 0.00000 0.00000 + C 1.66290 1.90757 3.49314 0.08419 -0.06607 0.08101 -767.50711 976.47209 258.61339 0.00105 0.00000 0.00000 0.00000 + C 2.67538 2.75995 4.42345 -0.05199 0.00973 -0.02382 695.60311 1331.80430 405.32045 -0.00293 0.00000 0.00000 0.00000 + C 1.90845 1.72143 0.11347 -0.05903 0.01450 -0.02480 236.17755 435.35490 -642.24037 -0.00240 0.00000 0.00000 0.00000 + C 2.70914 2.65055 0.89298 0.08362 -0.02277 0.00245 715.34216 -698.63642 1250.20843 0.01496 0.00000 0.00000 0.00000 + C 1.82471 3.40887 1.73300 -0.01883 0.07020 0.06082 -25.23078 34.85355 148.73833 -0.00192 0.00000 0.00000 0.00000 + C 2.67244 4.37763 2.77122 0.02934 0.00119 -0.09986 1573.81189 -1541.37184 944.13005 -0.01955 0.00000 0.00000 0.00000 + C 3.64014 1.74092 1.86105 -0.01352 -0.01382 0.00020 -1677.65641 548.78505 -1568.91661 -0.00514 0.00000 0.00000 0.00000 + C 4.54298 2.60382 2.79496 -0.02236 0.03088 -0.09802 -160.06455 -531.65800 -108.10501 -0.01395 0.00000 0.00000 0.00000 + C 3.64301 -0.01882 -0.05845 0.00361 -0.01683 0.12113 550.66803 -424.76430 907.28951 0.02616 0.00000 0.00000 0.00000 + C 4.56075 0.80629 0.94599 -0.06282 0.06640 -0.06639 302.86539 -32.04895 529.18888 -0.00904 0.00000 0.00000 0.00000 +16 +time= 466.000 (fs) Energy= -92.25171 (Hartree) Temperature= 1108.019 (Given Temp.= 677.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09257 3.60776 3.46434 0.04248 -0.02260 0.03536 -314.41094 327.96017 -163.33769 -0.02464 0.00000 0.00000 0.00000 + C 0.86959 4.49668 4.43931 -0.06063 0.01435 -0.03931 -1320.60059 -694.92289 855.39039 0.01676 0.00000 0.00000 0.00000 + C -0.08175 1.79043 1.74256 0.00589 -0.01673 0.00936 -1065.32715 526.76279 -856.16563 0.00020 0.00000 0.00000 0.00000 + C 0.82947 2.66001 2.55234 -0.04170 0.01649 0.01754 119.53861 371.86959 -958.14637 0.00599 0.00000 0.00000 0.00000 + C 1.65006 0.13729 1.73462 0.10634 -0.10711 0.08154 1068.17856 1224.55430 -804.58858 0.00131 0.00000 0.00000 0.00000 + C 2.57187 0.94555 2.67653 -0.01537 0.05132 -0.04176 169.72518 -2162.90624 -21.13618 0.01581 0.00000 0.00000 0.00000 + C 1.65865 1.91469 3.49911 0.08726 -0.07195 0.07180 -425.09012 711.59395 597.63708 -0.00355 0.00000 0.00000 0.00000 + C 2.68024 2.77380 4.42655 -0.05754 0.00396 -0.02720 486.37652 1385.25763 310.24996 -0.00205 0.00000 0.00000 0.00000 + C 1.90838 1.72643 0.10596 -0.05850 0.00057 -0.01523 -6.75273 499.98848 -751.48215 -0.00377 0.00000 0.00000 0.00000 + C 2.71983 2.64255 0.90570 0.06333 -0.01449 -0.01347 1069.66645 -799.76839 1272.37828 0.01370 0.00000 0.00000 0.00000 + C 1.82367 3.41214 1.73703 -0.00710 0.06470 0.05946 -103.66482 327.03397 402.80803 -0.00165 0.00000 0.00000 0.00000 + C 2.68955 4.36212 2.77661 0.01116 0.01804 -0.09930 1710.88631 -1551.06734 538.34259 -0.01769 0.00000 0.00000 0.00000 + C 3.62264 1.74589 1.84522 -0.00146 -0.02575 0.01634 -1749.92282 496.85472 -1583.21252 -0.00150 0.00000 0.00000 0.00000 + C 4.54044 2.59973 2.78980 -0.02208 0.03516 -0.10036 -254.46227 -408.30280 -516.38175 -0.01593 0.00000 0.00000 0.00000 + C 3.64872 -0.02380 -0.04425 0.01131 -0.01620 0.11150 571.02676 -498.57542 1419.20658 0.02566 0.00000 0.00000 0.00000 + C 4.56120 0.80873 0.94857 -0.06397 0.07017 -0.06575 44.83305 243.66747 258.43796 -0.00864 0.00000 0.00000 0.00000 +16 +time= 467.000 (fs) Energy= -92.25696 (Hartree) Temperature= 1177.051 (Given Temp.= 677.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09398 3.61012 3.46416 0.05052 -0.03400 0.04064 -140.33389 236.69224 -17.95000 -0.02406 0.00000 0.00000 0.00000 + C 0.85377 4.49028 4.44630 -0.04591 0.02763 -0.05275 -1582.11922 -640.65147 698.62901 0.01843 0.00000 0.00000 0.00000 + C -0.09223 1.79504 1.73432 0.01449 -0.02329 0.01893 -1048.81342 461.36713 -823.97768 -0.00166 0.00000 0.00000 0.00000 + C 0.82895 2.66444 2.54341 -0.04258 0.01386 0.02663 -52.47853 443.15955 -892.75067 0.00589 0.00000 0.00000 0.00000 + C 1.66524 0.14518 1.72990 0.08949 -0.11485 0.08455 1517.78548 789.35457 -472.43586 0.00292 0.00000 0.00000 0.00000 + C 2.57294 0.92589 2.67459 -0.01923 0.07462 -0.03894 107.37044 -1966.34139 -194.75265 0.01634 0.00000 0.00000 0.00000 + C 1.65799 1.91887 3.50811 0.08368 -0.07313 0.05786 -66.00961 418.39828 900.03263 -0.00815 0.00000 0.00000 0.00000 + C 2.68276 2.78792 4.42855 -0.06010 -0.00542 -0.02646 251.41232 1412.24628 199.57644 -0.00138 0.00000 0.00000 0.00000 + C 1.90589 1.73149 0.09775 -0.05482 -0.01209 -0.00827 -249.45278 506.17842 -820.55929 -0.00425 0.00000 0.00000 0.00000 + C 2.73324 2.63389 0.91796 0.03649 -0.00305 -0.02957 1340.76523 -865.98705 1226.02689 0.01257 0.00000 0.00000 0.00000 + C 1.82233 3.41812 1.74356 0.00577 0.05791 0.05324 -133.75016 598.05459 652.50194 -0.00140 0.00000 0.00000 0.00000 + C 2.70726 4.34724 2.77791 -0.00695 0.03379 -0.09338 1770.35320 -1487.96196 130.18135 -0.01569 0.00000 0.00000 0.00000 + C 3.60495 1.74983 1.82994 0.01253 -0.03690 0.03145 -1769.11997 393.78897 -1527.54987 0.00141 0.00000 0.00000 0.00000 + C 4.53696 2.59708 2.78043 -0.01965 0.03810 -0.09613 -347.89458 -265.45230 -936.98155 -0.01733 0.00000 0.00000 0.00000 + C 3.65495 -0.02950 -0.02533 0.01651 -0.01287 0.09305 622.46525 -569.60440 1892.63840 0.02392 0.00000 0.00000 0.00000 + C 4.55900 0.81409 0.94845 -0.06132 0.07014 -0.06023 -220.17976 536.75853 -12.62910 -0.00756 0.00000 0.00000 0.00000 +16 +time= 468.000 (fs) Energy= -92.26373 (Hartree) Temperature= 1272.361 (Given Temp.= 677.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09329 3.61109 3.46566 0.05500 -0.04227 0.04311 68.65371 96.89615 150.26214 -0.02247 0.00000 0.00000 0.00000 + C 0.83597 4.48498 4.45113 -0.02641 0.03514 -0.05963 -1780.49574 -529.60437 483.46869 0.01904 0.00000 0.00000 0.00000 + C -0.10217 1.79871 1.72682 0.02135 -0.02754 0.02654 -993.99393 367.14926 -750.02308 -0.00296 0.00000 0.00000 0.00000 + C 0.82666 2.66947 2.53554 -0.03959 0.00979 0.03785 -228.96552 502.83436 -787.22976 0.00577 0.00000 0.00000 0.00000 + C 1.68421 0.14836 1.72865 0.06362 -0.11554 0.07888 1897.01716 317.28964 -124.57042 0.00419 0.00000 0.00000 0.00000 + C 2.57323 0.90921 2.67101 -0.01814 0.09156 -0.03117 28.49376 -1667.47553 -357.35932 0.01644 0.00000 0.00000 0.00000 + C 1.66080 1.92004 3.51956 0.07451 -0.07007 0.03987 280.80052 117.32431 1144.46604 -0.01247 0.00000 0.00000 0.00000 + C 2.68279 2.80189 4.42946 -0.05961 -0.01855 -0.02180 3.89207 1397.09067 90.76793 -0.00096 0.00000 0.00000 0.00000 + C 1.90111 1.73608 0.08916 -0.04897 -0.02257 -0.00407 -477.73747 458.60428 -859.32186 -0.00373 0.00000 0.00000 0.00000 + C 2.74823 2.62506 0.92906 0.00541 0.01076 -0.04542 1499.35358 -883.31407 1109.74213 0.01158 0.00000 0.00000 0.00000 + C 1.82123 3.42653 1.75232 0.01806 0.05062 0.04310 -110.26057 841.14906 876.49503 -0.00071 0.00000 0.00000 0.00000 + C 2.72477 4.33369 2.77535 -0.02332 0.04722 -0.08236 1751.15308 -1355.83063 -256.40396 -0.01411 0.00000 0.00000 0.00000 + C 3.58769 1.75225 1.81589 0.02802 -0.04653 0.04510 -1726.20457 242.78022 -1405.36464 0.00362 0.00000 0.00000 0.00000 + C 4.53265 2.59599 2.76702 -0.01479 0.03919 -0.08557 -430.91621 -109.03497 -1340.55700 -0.01814 0.00000 0.00000 0.00000 + C 3.66189 -0.03576 -0.00245 0.01851 -0.00669 0.06631 694.44925 -626.08646 2288.17598 0.02108 0.00000 0.00000 0.00000 + C 4.55425 0.82240 0.94582 -0.05480 0.06627 -0.04996 -475.23911 830.22808 -262.54790 -0.00619 0.00000 0.00000 0.00000 +16 +time= 469.000 (fs) Energy= -92.26975 (Hartree) Temperature= 1367.263 (Given Temp.= 676.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09032 3.61031 3.46895 0.05498 -0.04680 0.04227 296.78853 -78.04967 328.91452 -0.01979 0.00000 0.00000 0.00000 + C 0.81703 4.48112 4.45351 -0.00334 0.03772 -0.06093 -1893.98631 -385.66933 237.63990 0.01827 0.00000 0.00000 0.00000 + C -0.11125 1.80125 1.72039 0.02617 -0.02928 0.03205 -907.81329 253.86037 -642.24168 -0.00353 0.00000 0.00000 0.00000 + C 0.82273 2.67491 2.52921 -0.03310 0.00477 0.04977 -393.15085 544.42529 -632.73122 0.00565 0.00000 0.00000 0.00000 + C 1.70586 0.14675 1.73066 0.03043 -0.10994 0.06599 2165.43209 -160.42572 201.44865 0.00536 0.00000 0.00000 0.00000 + C 2.57276 0.89629 2.66614 -0.01201 0.10148 -0.01837 -46.21959 -1292.79726 -487.50035 0.01604 0.00000 0.00000 0.00000 + C 1.66670 1.91832 3.53268 0.06127 -0.06344 0.01909 590.23972 -172.65638 1312.16117 -0.01616 0.00000 0.00000 0.00000 + C 2.68037 2.81513 4.42946 -0.05620 -0.03469 -0.01387 -242.55053 1323.57384 0.54760 -0.00071 0.00000 0.00000 0.00000 + C 1.89430 1.73974 0.08038 -0.04209 -0.03016 -0.00266 -681.34764 366.10891 -878.52784 -0.00274 0.00000 0.00000 0.00000 + C 2.76349 2.61665 0.93830 -0.02677 0.02521 -0.05990 1525.80689 -841.18730 924.27920 0.01050 0.00000 0.00000 0.00000 + C 1.82087 3.43706 1.76289 0.02817 0.04325 0.03016 -35.45990 1052.58701 1056.92385 0.00041 0.00000 0.00000 0.00000 + C 2.74136 4.32205 2.76936 -0.03677 0.05763 -0.06699 1659.28547 -1163.96399 -598.17918 -0.01295 0.00000 0.00000 0.00000 + C 3.57155 1.75276 1.80367 0.04356 -0.05365 0.05623 -1614.21292 50.55069 -1222.37611 0.00512 0.00000 0.00000 0.00000 + C 4.52772 2.59652 2.75004 -0.00760 0.03778 -0.06951 -492.90514 52.72738 -1698.36598 -0.01818 0.00000 0.00000 0.00000 + C 3.66962 -0.04231 0.02324 0.01722 0.00188 0.03295 773.09199 -655.53868 2568.21779 0.01731 0.00000 0.00000 0.00000 + C 4.54722 0.83346 0.94112 -0.04468 0.05887 -0.03548 -702.99851 1106.45481 -470.21032 -0.00461 0.00000 0.00000 0.00000 +16 +time= 470.000 (fs) Energy= -92.27279 (Hartree) Temperature= 1428.047 (Given Temp.= 676.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08508 3.60760 3.47398 0.05018 -0.04747 0.03808 524.03445 -271.58902 503.19068 -0.01643 0.00000 0.00000 0.00000 + C 0.79796 4.47883 4.45336 0.02102 0.03688 -0.05825 -1906.32073 -229.66533 -14.57972 0.01623 0.00000 0.00000 0.00000 + C -0.11924 1.80258 1.71530 0.02894 -0.02868 0.03561 -798.85843 132.52364 -509.54237 -0.00347 0.00000 0.00000 0.00000 + C 0.81743 2.68055 2.52494 -0.02370 -0.00046 0.06081 -529.49158 563.62752 -426.81955 0.00547 0.00000 0.00000 0.00000 + C 1.72876 0.14060 1.73540 -0.00687 -0.09918 0.04870 2289.95228 -614.88873 473.86263 0.00655 0.00000 0.00000 0.00000 + C 2.57181 0.88756 2.66050 -0.00169 0.10430 -0.00152 -95.63894 -872.64770 -563.31594 0.01516 0.00000 0.00000 0.00000 + C 1.67513 1.91397 3.54658 0.04549 -0.05399 -0.00303 843.26458 -434.92211 1389.97316 -0.01890 0.00000 0.00000 0.00000 + C 2.67562 2.82692 4.42889 -0.04993 -0.05241 -0.00405 -474.47132 1179.13085 -56.98304 -0.00092 0.00000 0.00000 0.00000 + C 1.88575 1.74215 0.07148 -0.03489 -0.03457 -0.00375 -854.67440 241.03392 -889.12330 -0.00160 0.00000 0.00000 0.00000 + C 2.77764 2.60928 0.94506 -0.05681 0.03820 -0.07148 1414.32160 -736.59732 675.88584 0.00925 0.00000 0.00000 0.00000 + C 1.82169 3.44936 1.77470 0.03492 0.03604 0.01574 81.19975 1230.48297 1180.65424 0.00153 0.00000 0.00000 0.00000 + C 2.75642 4.31279 2.76062 -0.04672 0.06476 -0.04854 1506.40490 -925.14495 -874.87730 -0.01204 0.00000 0.00000 0.00000 + C 3.55722 1.75105 1.79377 0.05742 -0.05682 0.06354 -1432.88246 -171.37540 -989.34161 0.00636 0.00000 0.00000 0.00000 + C 4.52248 2.59860 2.73019 0.00135 0.03363 -0.04909 -523.78923 208.67407 -1984.71297 -0.01754 0.00000 0.00000 0.00000 + C 3.67806 -0.04879 0.05026 0.01292 0.01163 -0.00410 843.93298 -647.50992 2702.46580 0.01346 0.00000 0.00000 0.00000 + C 4.53835 0.84695 0.93495 -0.03165 0.04845 -0.01780 -886.98345 1348.86751 -616.73654 -0.00311 0.00000 0.00000 0.00000 +16 +time= 471.000 (fs) Energy= -92.27178 (Hartree) Temperature= 1430.017 (Given Temp.= 676.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07779 3.60293 3.48056 0.04104 -0.04477 0.03117 728.93149 -466.41823 658.02052 -0.01259 0.00000 0.00000 0.00000 + C 0.77985 4.47806 4.45081 0.04423 0.03382 -0.05294 -1811.76568 -76.63354 -255.07273 0.01331 0.00000 0.00000 0.00000 + C -0.12600 1.80271 1.71169 0.02981 -0.02618 0.03733 -676.17997 13.57853 -360.74196 -0.00311 0.00000 0.00000 0.00000 + C 0.81118 2.68614 2.52320 -0.01210 -0.00539 0.06948 -625.08451 559.34128 -174.38899 0.00505 0.00000 0.00000 0.00000 + C 1.75128 0.13039 1.74213 -0.04425 -0.08429 0.03007 2252.19422 -1021.67426 672.61715 0.00768 0.00000 0.00000 0.00000 + C 2.57079 0.88317 2.65483 0.01103 0.10029 0.01745 -102.22962 -438.79115 -567.48680 0.01392 0.00000 0.00000 0.00000 + C 1.68541 1.90741 3.56029 0.02869 -0.04247 -0.02494 1027.50064 -655.97461 1371.53024 -0.02064 0.00000 0.00000 0.00000 + C 2.66884 2.83650 4.42816 -0.04086 -0.06991 0.00596 -678.53373 957.96737 -73.68969 -0.00137 0.00000 0.00000 0.00000 + C 1.87580 1.74312 0.06247 -0.02779 -0.03584 -0.00667 -995.10925 97.32386 -901.15990 -0.00043 0.00000 0.00000 0.00000 + C 2.78938 2.60352 0.94884 -0.08176 0.04759 -0.07844 1174.11779 -576.03306 377.93944 0.00772 0.00000 0.00000 0.00000 + C 1.82394 3.46310 1.78710 0.03756 0.02876 0.00090 224.94845 1374.06289 1240.53862 0.00217 0.00000 0.00000 0.00000 + C 2.76950 4.30625 2.74990 -0.05327 0.06890 -0.02842 1307.46300 -654.23131 -1071.78259 -0.01120 0.00000 0.00000 0.00000 + C 3.54532 1.74699 1.78654 0.06765 -0.05435 0.06575 -1190.07008 -405.20907 -723.32787 0.00776 0.00000 0.00000 0.00000 + C 4.51732 2.60207 2.70840 0.01106 0.02686 -0.02599 -516.05108 346.47378 -2179.34741 -0.01679 0.00000 0.00000 0.00000 + C 3.68700 -0.05476 0.07700 0.00628 0.02108 -0.04126 893.79382 -596.94371 2674.23450 0.00985 0.00000 0.00000 0.00000 + C 4.52821 0.86238 0.92807 -0.01681 0.03588 0.00142 -1013.92549 1543.16125 -687.88251 -0.00133 0.00000 0.00000 0.00000 +16 +time= 472.000 (fs) Energy= -92.26712 (Hartree) Temperature= 1369.343 (Given Temp.= 675.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06887 3.59646 3.48837 0.02852 -0.03929 0.02248 892.35280 -647.30004 781.21618 -0.00828 0.00000 0.00000 0.00000 + C 0.76369 4.47869 4.44610 0.06434 0.02940 -0.04602 -1616.07535 63.25222 -471.41449 0.00982 0.00000 0.00000 0.00000 + C -0.13149 1.80177 1.70965 0.02929 -0.02220 0.03743 -548.43225 -94.36687 -204.49320 -0.00249 0.00000 0.00000 0.00000 + C 0.80448 2.69147 2.52433 0.00098 -0.00963 0.07471 -670.35655 532.91176 112.90029 0.00421 0.00000 0.00000 0.00000 + C 1.77181 0.11678 1.75004 -0.07774 -0.06599 0.01284 2052.80910 -1361.15728 791.19843 0.00880 0.00000 0.00000 0.00000 + C 2.57022 0.88295 2.64991 0.02387 0.08981 0.03584 -56.17010 -22.39179 -491.57493 0.01215 0.00000 0.00000 0.00000 + C 1.69678 1.89915 3.57288 0.01200 -0.02959 -0.04501 1137.79835 -825.95453 1258.23784 -0.02157 0.00000 0.00000 0.00000 + C 2.66042 2.84313 4.42767 -0.02918 -0.08531 0.01457 -841.84614 662.79265 -48.82936 -0.00198 0.00000 0.00000 0.00000 + C 1.86478 1.74261 0.05325 -0.02079 -0.03433 -0.01067 -1102.19711 -51.04003 -922.08481 0.00080 0.00000 0.00000 0.00000 + C 2.79766 2.59977 0.94936 -0.09960 0.05175 -0.07947 828.39362 -375.66805 51.77568 0.00595 0.00000 0.00000 0.00000 + C 1.82771 3.47793 1.79945 0.03595 0.02125 -0.01349 377.84440 1482.19459 1234.68298 0.00213 0.00000 0.00000 0.00000 + C 2.78028 4.30260 2.73809 -0.05684 0.07052 -0.00812 1078.07322 -365.50417 -1180.98427 -0.00991 0.00000 0.00000 0.00000 + C 3.53629 1.74073 1.78207 0.07282 -0.04511 0.06213 -902.59358 -625.99544 -447.26131 0.00902 0.00000 0.00000 0.00000 + C 4.51265 2.60661 2.68570 0.02041 0.01806 -0.00206 -466.73342 454.51524 -2270.20463 -0.01590 0.00000 0.00000 0.00000 + C 3.69613 -0.05981 0.10184 -0.00212 0.02877 -0.07506 912.80702 -505.61732 2483.88982 0.00627 0.00000 0.00000 0.00000 + C 4.51745 0.87917 0.92130 -0.00132 0.02191 0.02023 -1075.67402 1679.32904 -677.05425 0.00099 0.00000 0.00000 0.00000 +16 +time= 473.000 (fs) Energy= -92.26048 (Hartree) Temperature= 1263.162 (Given Temp.= 675.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05887 3.58844 3.49702 0.01392 -0.03165 0.01311 999.94101 -801.95102 865.21262 -0.00388 0.00000 0.00000 0.00000 + C 0.75034 4.48053 4.43954 0.08026 0.02400 -0.03782 -1334.37154 183.46344 -655.69537 0.00614 0.00000 0.00000 0.00000 + C -0.13571 1.79992 1.70916 0.02796 -0.01726 0.03624 -422.27783 -184.65081 -48.45222 -0.00182 0.00000 0.00000 0.00000 + C 0.79788 2.69634 2.52852 0.01461 -0.01308 0.07589 -659.32560 487.61714 418.85103 0.00292 0.00000 0.00000 0.00000 + C 1.78892 0.10060 1.75840 -0.10394 -0.04489 -0.00109 1711.00421 -1617.98636 835.44474 0.00989 0.00000 0.00000 0.00000 + C 2.57065 0.88642 2.64652 0.03455 0.07346 0.05110 42.45696 347.17863 -339.01293 0.01002 0.00000 0.00000 0.00000 + C 1.70853 1.88976 3.58347 -0.00344 -0.01614 -0.06188 1174.83326 -938.83506 1059.58689 -0.02186 0.00000 0.00000 0.00000 + C 2.65089 2.84618 4.42778 -0.01538 -0.09720 0.02056 -953.01268 304.88635 11.51585 -0.00259 0.00000 0.00000 0.00000 + C 1.85302 1.74070 0.04369 -0.01389 -0.03044 -0.01487 -1176.08319 -191.66411 -956.20329 0.00196 0.00000 0.00000 0.00000 + C 2.80176 2.59818 0.94660 -0.10962 0.05009 -0.07410 409.80938 -158.84946 -275.67545 0.00418 0.00000 0.00000 0.00000 + C 1.83293 3.49346 1.81111 0.03041 0.01322 -0.02677 521.51518 1553.73645 1165.94056 0.00130 0.00000 0.00000 0.00000 + C 2.78860 4.30188 2.72607 -0.05789 0.07026 0.01098 832.63769 -71.60397 -1201.82156 -0.00794 0.00000 0.00000 0.00000 + C 3.53036 1.73269 1.78020 0.07238 -0.02905 0.05289 -593.62652 -804.84318 -187.07399 0.00976 0.00000 0.00000 0.00000 + C 4.50887 2.61185 2.66315 0.02824 0.00803 0.02093 -377.94172 523.92259 -2254.49651 -0.01474 0.00000 0.00000 0.00000 + C 3.70507 -0.06363 0.12333 -0.01167 0.03390 -0.10232 894.18495 -381.89306 2148.57230 0.00272 0.00000 0.00000 0.00000 + C 4.50675 0.89669 0.91543 0.01379 0.00711 0.03681 -1069.74357 1751.47242 -586.69268 0.00394 0.00000 0.00000 0.00000 +16 +time= 474.000 (fs) Energy= -92.25388 (Hartree) Temperature= 1140.256 (Given Temp.= 675.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04843 3.57923 3.50610 -0.00131 -0.02230 0.00415 1043.69019 -921.31738 907.56597 0.00044 0.00000 0.00000 0.00000 + C 0.74047 4.48332 4.43152 0.09137 0.01772 -0.02852 -987.00464 279.50178 -802.16486 0.00228 0.00000 0.00000 0.00000 + C -0.13873 1.79739 1.71017 0.02652 -0.01172 0.03399 -301.86946 -253.16618 101.12143 -0.00119 0.00000 0.00000 0.00000 + C 0.79198 2.70062 2.53577 0.02805 -0.01591 0.07298 -590.56767 427.28547 725.00102 0.00096 0.00000 0.00000 0.00000 + C 1.80153 0.08279 1.76659 -0.12083 -0.02167 -0.01103 1261.17775 -1780.80794 819.87677 0.01110 0.00000 0.00000 0.00000 + C 2.57249 0.89286 2.64528 0.04155 0.05216 0.06143 183.72620 644.14144 -124.54150 0.00736 0.00000 0.00000 0.00000 + C 1.71998 1.87983 3.59139 -0.01697 -0.00291 -0.07420 1144.91732 -992.65658 791.39752 -0.02112 0.00000 0.00000 0.00000 + C 2.64086 2.84519 4.42874 -0.00041 -0.10469 0.02365 -1003.52409 -98.49007 95.89043 -0.00300 0.00000 0.00000 0.00000 + C 1.84084 1.73755 0.03365 -0.00687 -0.02464 -0.01859 -1217.47947 -314.20509 -1004.41929 0.00318 0.00000 0.00000 0.00000 + C 2.80130 2.59867 0.94084 -0.11229 0.04337 -0.06319 -45.94795 48.89304 -576.23071 0.00254 0.00000 0.00000 0.00000 + C 1.83932 3.50934 1.82151 0.02177 0.00475 -0.03840 639.35820 1587.18858 1040.51623 0.00003 0.00000 0.00000 0.00000 + C 2.79444 4.30406 2.71466 -0.05691 0.06845 0.02774 583.68978 217.81078 -1140.58062 -0.00550 0.00000 0.00000 0.00000 + C 3.52747 1.72355 1.78052 0.06674 -0.00748 0.03939 -288.52256 -913.48880 32.73830 0.01012 0.00000 0.00000 0.00000 + C 4.50630 2.61735 2.64177 0.03344 -0.00247 0.04193 -256.99957 549.82448 -2138.33309 -0.01326 0.00000 0.00000 0.00000 + C 3.71341 -0.06601 0.14032 -0.02162 0.03632 -0.12145 834.24271 -237.67162 1699.74459 -0.00097 0.00000 0.00000 0.00000 + C 4.49676 0.91426 0.91116 0.02777 -0.00822 0.04951 -998.88673 1757.15808 -427.58218 0.00703 0.00000 0.00000 0.00000 +16 +time= 475.000 (fs) Energy= -92.24908 (Hartree) Temperature= 1028.890 (Given Temp.= 674.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03821 3.56924 3.51521 -0.01584 -0.01168 -0.00341 1022.16994 -998.74445 910.70946 0.00453 0.00000 0.00000 0.00000 + C 0.73450 4.48680 4.42245 0.09752 0.01034 -0.01818 -596.89293 347.68934 -906.61220 -0.00155 0.00000 0.00000 0.00000 + C -0.14061 1.79442 1.71256 0.02571 -0.00589 0.03083 -188.38535 -297.51925 239.17144 -0.00071 0.00000 0.00000 0.00000 + C 0.78731 2.70417 2.54590 0.04050 -0.01836 0.06623 -466.34740 355.19882 1013.33763 -0.00147 0.00000 0.00000 0.00000 + C 1.80899 0.06436 1.77422 -0.12771 0.00262 -0.01766 745.94883 -1842.33690 762.10557 0.01273 0.00000 0.00000 0.00000 + C 2.57600 0.90134 2.64657 0.04429 0.02726 0.06619 351.33568 847.96624 129.57349 0.00412 0.00000 0.00000 0.00000 + C 1.73056 1.86994 3.59613 -0.02836 0.00955 -0.08115 1057.58127 -989.42796 474.88682 -0.01942 0.00000 0.00000 0.00000 + C 2.63096 2.83992 4.43066 0.01440 -0.10740 0.02399 -989.68671 -526.66580 191.60615 -0.00309 0.00000 0.00000 0.00000 + C 1.82857 1.73345 0.02300 0.00025 -0.01738 -0.02141 -1226.79591 -410.63703 -1064.99762 0.00434 0.00000 0.00000 0.00000 + C 2.79624 2.60093 0.93258 -0.10889 0.03321 -0.04843 -505.91339 225.87712 -826.41143 0.00113 0.00000 0.00000 0.00000 + C 1.84651 3.52515 1.83018 0.01099 -0.00386 -0.04786 718.76884 1581.91001 867.03260 -0.00123 0.00000 0.00000 0.00000 + C 2.79785 4.30901 2.70457 -0.05429 0.06534 0.04128 341.18767 495.05735 -1008.94995 -0.00254 0.00000 0.00000 0.00000 + C 3.52737 1.71425 1.78246 0.05719 0.01705 0.02382 -10.26563 -930.21072 193.96827 0.01019 0.00000 0.00000 0.00000 + C 4.50515 2.62266 2.62244 0.03512 -0.01276 0.06011 -115.82998 530.99574 -1933.06178 -0.01134 0.00000 0.00000 0.00000 + C 3.72074 -0.06686 0.15208 -0.03107 0.03652 -0.13212 732.61524 -85.19386 1175.33628 -0.00534 0.00000 0.00000 0.00000 + C 4.48807 0.93122 0.90898 0.04001 -0.02370 0.05716 -869.49017 1696.04134 -217.69474 0.00965 0.00000 0.00000 0.00000 +16 +time= 476.000 (fs) Energy= -92.24728 (Hartree) Temperature= 949.873 (Given Temp.= 674.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02881 3.55894 3.52402 -0.02844 -0.00005 -0.00908 939.80962 -1029.77641 881.28992 0.00816 0.00000 0.00000 0.00000 + C 0.73264 4.49064 4.41280 0.09875 0.00185 -0.00705 -186.87583 383.90452 -965.46406 -0.00515 0.00000 0.00000 0.00000 + C -0.14141 1.79125 1.71618 0.02608 -0.00010 0.02705 -79.71172 -316.81577 361.61107 -0.00047 0.00000 0.00000 0.00000 + C 0.78439 2.70691 2.55858 0.05129 -0.02056 0.05629 -292.31040 273.65868 1267.66232 -0.00388 0.00000 0.00000 0.00000 + C 1.81109 0.04636 1.78098 -0.12507 0.02642 -0.02244 209.71845 -1800.30197 676.85441 0.01451 0.00000 0.00000 0.00000 + C 2.58127 0.91079 2.65056 0.04329 0.00084 0.06557 526.90863 944.99279 398.84243 0.00077 0.00000 0.00000 0.00000 + C 1.73979 1.86060 3.59748 -0.03747 0.02074 -0.08236 923.30185 -933.56604 134.27009 -0.01715 0.00000 0.00000 0.00000 + C 2.62182 2.83034 4.43353 0.02771 -0.10511 0.02231 -913.69260 -958.12230 286.83661 -0.00254 0.00000 0.00000 0.00000 + C 1.81653 1.72870 0.01165 0.00744 -0.00923 -0.02300 -1204.76573 -475.08021 -1134.40368 0.00536 0.00000 0.00000 0.00000 + C 2.78680 2.60451 0.92247 -0.10106 0.02164 -0.03190 -943.56633 357.93862 -1010.63055 0.00002 0.00000 0.00000 0.00000 + C 1.85403 3.54054 1.83675 -0.00090 -0.01215 -0.05468 751.58482 1538.82829 656.16449 -0.00220 0.00000 0.00000 0.00000 + C 2.79898 4.31655 2.69635 -0.05068 0.06083 0.05106 112.84148 754.21214 -822.32771 0.00087 0.00000 0.00000 0.00000 + C 3.52961 1.70580 1.78535 0.04526 0.04159 0.00854 224.39546 -844.64198 288.44710 0.01003 0.00000 0.00000 0.00000 + C 4.50545 2.62735 2.60590 0.03264 -0.02219 0.07503 30.14582 469.37158 -1653.46371 -0.00913 0.00000 0.00000 0.00000 + C 3.72667 -0.06620 0.15821 -0.03932 0.03518 -0.13493 592.78763 65.75394 613.82531 -0.01054 0.00000 0.00000 0.00000 + C 4.48116 0.94692 0.90919 0.05013 -0.03878 0.05908 -690.57116 1569.64413 20.48598 0.01135 0.00000 0.00000 0.00000 +16 +time= 477.000 (fs) Energy= -92.24914 (Hartree) Temperature= 915.171 (Given Temp.= 674.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02075 3.54883 3.53230 -0.03831 0.01200 -0.01249 806.12842 -1011.32635 828.03810 0.01116 0.00000 0.00000 0.00000 + C 0.73485 4.49448 4.40304 0.09525 -0.00778 0.00449 221.16873 384.18005 -976.48568 -0.00828 0.00000 0.00000 0.00000 + C -0.14112 1.78813 1.72084 0.02800 0.00545 0.02280 28.66495 -311.64429 465.91191 -0.00052 0.00000 0.00000 0.00000 + C 0.78362 2.70875 2.57333 0.05985 -0.02255 0.04394 -76.72906 184.17819 1475.11983 -0.00573 0.00000 0.00000 0.00000 + C 1.80802 0.02977 1.78671 -0.11390 0.04792 -0.02672 -306.41320 -1659.24392 572.63279 0.01586 0.00000 0.00000 0.00000 + C 2.58821 0.92010 2.65716 0.03951 -0.02465 0.06018 694.65174 930.85351 660.26962 -0.00224 0.00000 0.00000 0.00000 + C 1.74732 1.85229 3.59542 -0.04421 0.03008 -0.07777 752.93109 -831.67962 -205.45507 -0.01470 0.00000 0.00000 0.00000 + C 2.61399 2.81663 4.43726 0.03835 -0.09786 0.01929 -783.31260 -1371.37506 373.09107 -0.00097 0.00000 0.00000 0.00000 + C 1.80500 1.72365 -0.00042 0.01462 -0.00065 -0.02317 -1152.07345 -504.40905 -1207.65496 0.00596 0.00000 0.00000 0.00000 + C 2.77340 2.60890 0.91124 -0.09014 0.01048 -0.01566 -1340.15699 439.77010 -1122.64007 -0.00068 0.00000 0.00000 0.00000 + C 1.86137 3.55515 1.84095 -0.01309 -0.01962 -0.05852 734.18563 1460.57800 420.25190 -0.00286 0.00000 0.00000 0.00000 + C 2.79801 4.32645 2.69037 -0.04643 0.05484 0.05670 -96.73792 989.34045 -597.95389 0.00447 0.00000 0.00000 0.00000 + C 3.53367 1.69921 1.78853 0.03226 0.06332 -0.00450 405.78407 -658.99945 318.26107 0.00970 0.00000 0.00000 0.00000 + C 4.50708 2.63105 2.59275 0.02591 -0.03010 0.08636 163.41783 369.61848 -1315.60329 -0.00657 0.00000 0.00000 0.00000 + C 3.73087 -0.06412 0.15871 -0.04591 0.03287 -0.13080 420.93418 208.44521 49.94388 -0.01651 0.00000 0.00000 0.00000 + C 4.47644 0.96073 0.91181 0.05778 -0.05290 0.05538 -472.44344 1381.71375 262.27277 0.01193 0.00000 0.00000 0.00000 +16 +time= 478.000 (fs) Energy= -92.25482 (Hartree) Temperature= 928.814 (Given Temp.= 673.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01441 3.53940 3.53991 -0.04502 0.02372 -0.01385 633.69200 -942.73758 760.88652 0.01350 0.00000 0.00000 0.00000 + C 0.74092 4.49793 4.39365 0.08737 -0.01815 0.01607 606.96944 344.61719 -938.96294 -0.01073 0.00000 0.00000 0.00000 + C -0.13969 1.78530 1.72634 0.03151 0.01044 0.01839 142.86636 -283.46478 550.33325 -0.00083 0.00000 0.00000 0.00000 + C 0.78532 2.70963 2.58959 0.06565 -0.02408 0.03010 169.94484 88.05798 1626.45119 -0.00678 0.00000 0.00000 0.00000 + C 1.80036 0.01546 1.79123 -0.09587 0.06532 -0.03134 -766.68099 -1430.97084 452.19552 0.01626 0.00000 0.00000 0.00000 + C 2.59664 0.92822 2.66610 0.03399 -0.04683 0.05084 843.00689 811.60290 893.91844 -0.00477 0.00000 0.00000 0.00000 + C 1.75289 1.84536 3.59022 -0.04820 0.03696 -0.06779 557.36901 -692.55305 -519.74496 -0.01216 0.00000 0.00000 0.00000 + C 2.60788 2.79917 4.44171 0.04547 -0.08574 0.01541 -610.93294 -1745.57089 444.93533 0.00161 0.00000 0.00000 0.00000 + C 1.79431 1.71868 -0.01321 0.02153 0.00792 -0.02154 -1069.67374 -497.47178 -1278.89636 0.00580 0.00000 0.00000 0.00000 + C 2.75657 2.61364 0.89960 -0.07698 0.00104 -0.00110 -1682.99987 473.91838 -1164.77951 -0.00106 0.00000 0.00000 0.00000 + C 1.86803 3.56866 1.84267 -0.02480 -0.02599 -0.05914 666.41124 1351.58390 172.59218 -0.00319 0.00000 0.00000 0.00000 + C 2.79517 4.33839 2.68683 -0.04187 0.04713 0.05807 -284.84637 1194.40817 -354.02900 0.00810 0.00000 0.00000 0.00000 + C 3.53897 1.69534 1.79147 0.01919 0.08002 -0.01395 530.09140 -387.13115 293.75670 0.00931 0.00000 0.00000 0.00000 + C 4.50975 2.63344 2.58338 0.01542 -0.03578 0.09369 266.44988 238.95750 -936.26781 -0.00346 0.00000 0.00000 0.00000 + C 3.73312 -0.06073 0.15385 -0.05054 0.02995 -0.12081 224.89850 338.73711 -486.43797 -0.02286 0.00000 0.00000 0.00000 + C 4.47417 0.97211 0.91665 0.06246 -0.06521 0.04670 -226.56562 1138.01694 484.04941 0.01126 0.00000 0.00000 0.00000 +16 +time= 479.000 (fs) Energy= -92.26388 (Hartree) Temperature= 987.066 (Given Temp.= 673.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01005 3.53114 3.54679 -0.04851 0.03412 -0.01370 436.58415 -826.43301 688.56838 0.01529 0.00000 0.00000 0.00000 + C 0.75044 4.50056 4.38511 0.07587 -0.02866 0.02717 952.14244 263.06628 -853.74916 -0.01256 0.00000 0.00000 0.00000 + C -0.13700 1.78295 1.73249 0.03643 0.01458 0.01417 269.03872 -235.06513 614.30160 -0.00118 0.00000 0.00000 0.00000 + C 0.78968 2.70950 2.60675 0.06808 -0.02464 0.01552 435.24229 -12.48211 1716.10475 -0.00705 0.00000 0.00000 0.00000 + C 1.78893 0.00412 1.79438 -0.07294 0.07724 -0.03616 -1142.97135 -1134.35534 314.67355 0.01586 0.00000 0.00000 0.00000 + C 2.60629 0.93425 2.67694 0.02757 -0.06377 0.03819 964.87526 603.06563 1083.56980 -0.00698 0.00000 0.00000 0.00000 + C 1.75638 1.84009 3.58236 -0.04896 0.04072 -0.05310 348.81756 -527.20539 -786.32774 -0.00942 0.00000 0.00000 0.00000 + C 2.60376 2.77857 4.44670 0.04876 -0.06923 0.01076 -412.09281 -2060.59605 498.86756 0.00478 0.00000 0.00000 0.00000 + C 1.78471 1.71413 -0.02662 0.02784 0.01598 -0.01777 -959.32982 -454.98760 -1340.60221 0.00469 0.00000 0.00000 0.00000 + C 2.73694 2.61832 0.88814 -0.06224 -0.00586 0.01085 -1963.11145 468.20159 -1145.17620 -0.00155 0.00000 0.00000 0.00000 + C 1.87355 3.58084 1.84194 -0.03524 -0.03108 -0.05638 551.36044 1217.15252 -72.88967 -0.00323 0.00000 0.00000 0.00000 + C 2.79067 4.35201 2.68574 -0.03704 0.03758 0.05513 -450.10533 1362.43639 -109.05407 0.01159 0.00000 0.00000 0.00000 + C 3.54495 1.69482 1.79378 0.00688 0.09013 -0.01933 597.84196 -51.88291 230.68302 0.00898 0.00000 0.00000 0.00000 + C 4.51299 2.63431 2.57805 0.00204 -0.03832 0.09665 324.22466 87.43702 -533.50917 0.00021 0.00000 0.00000 0.00000 + C 3.73326 -0.05619 0.14414 -0.05322 0.02644 -0.10597 13.61036 454.10939 -970.66943 -0.02888 0.00000 0.00000 0.00000 + C 4.47451 0.98059 0.92330 0.06369 -0.07469 0.03410 33.87293 847.53873 665.20899 0.00945 0.00000 0.00000 0.00000 +16 +time= 480.000 (fs) Energy= -92.27530 (Hartree) Temperature= 1077.965 (Given Temp.= 673.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00776 3.52445 3.55297 -0.04900 0.04219 -0.01261 228.84931 -668.82598 617.32213 0.01673 0.00000 0.00000 0.00000 + C 0.76285 4.50196 4.37787 0.06165 -0.03843 0.03720 1241.61004 139.94015 -723.84714 -0.01376 0.00000 0.00000 0.00000 + C -0.13288 1.78124 1.73907 0.04216 0.01748 0.01053 412.32299 -170.40372 658.66684 -0.00139 0.00000 0.00000 0.00000 + C 0.79672 2.70837 2.62417 0.06658 -0.02362 0.00090 704.27623 -113.07569 1741.67804 -0.00665 0.00000 0.00000 0.00000 + C 1.77477 -0.00382 1.79598 -0.04715 0.08283 -0.04033 -1415.73804 -793.64149 159.85387 0.01489 0.00000 0.00000 0.00000 + C 2.61686 0.93753 2.68910 0.02053 -0.07414 0.02288 1056.57096 328.86966 1215.77741 -0.00899 0.00000 0.00000 0.00000 + C 1.75779 1.83660 3.57250 -0.04582 0.04057 -0.03464 141.17180 -349.19942 -986.14003 -0.00642 0.00000 0.00000 0.00000 + C 2.60172 2.75559 4.45201 0.04835 -0.04892 0.00515 -203.37685 -2298.33770 531.82849 0.00810 0.00000 0.00000 0.00000 + C 1.77647 1.71033 -0.04046 0.03308 0.02299 -0.01151 -824.09268 -379.75691 -1383.71691 0.00272 0.00000 0.00000 0.00000 + C 2.71520 2.62266 0.87739 -0.04605 -0.00990 0.01980 -2174.03662 433.76789 -1075.59597 -0.00263 0.00000 0.00000 0.00000 + C 1.87750 3.59147 1.83893 -0.04367 -0.03492 -0.05037 395.37123 1063.07933 -301.83825 -0.00310 0.00000 0.00000 0.00000 + C 2.78475 4.36687 2.68693 -0.03186 0.02641 0.04810 -591.37069 1485.89056 118.72888 0.01476 0.00000 0.00000 0.00000 + C 3.55108 1.69800 1.79524 -0.00407 0.09292 -0.02081 613.03631 317.66935 146.53491 0.00899 0.00000 0.00000 0.00000 + C 4.51625 2.63360 2.57678 -0.01286 -0.03689 0.09458 325.67539 -71.31976 -126.58116 0.00380 0.00000 0.00000 0.00000 + C 3.73122 -0.05067 0.13032 -0.05401 0.02213 -0.08719 -204.05575 552.05159 -1382.58341 -0.03372 0.00000 0.00000 0.00000 + C 4.47745 0.98582 0.93120 0.06092 -0.08042 0.01883 293.78636 523.29215 789.91230 0.00667 0.00000 0.00000 0.00000 +16 +time= 481.000 (fs) Energy= -92.28737 (Hartree) Temperature= 1180.943 (Given Temp.= 672.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00752 3.51964 3.55848 -0.04674 0.04696 -0.01110 23.50600 -480.56509 550.93283 0.01786 0.00000 0.00000 0.00000 + C 0.77750 4.50175 4.37232 0.04572 -0.04646 0.04556 1464.09662 -20.47118 -554.71717 -0.01424 0.00000 0.00000 0.00000 + C -0.12713 1.78029 1.74593 0.04808 0.01880 0.00780 574.99605 -94.98247 685.80774 -0.00147 0.00000 0.00000 0.00000 + C 0.80632 2.70630 2.64121 0.06075 -0.02044 -0.01342 959.76058 -206.94459 1703.60733 -0.00558 0.00000 0.00000 0.00000 + C 1.75903 -0.00818 1.79589 -0.02049 0.08163 -0.04279 -1574.20624 -436.38470 -8.83854 0.01327 0.00000 0.00000 0.00000 + C 2.62801 0.93772 2.70190 0.01293 -0.07736 0.00591 1115.51102 18.06441 1280.05065 -0.01067 0.00000 0.00000 0.00000 + C 1.75730 1.83485 3.56146 -0.03843 0.03598 -0.01365 -49.07509 -175.18202 -1104.21856 -0.00316 0.00000 0.00000 0.00000 + C 2.60172 2.73115 4.45741 0.04465 -0.02542 -0.00168 -0.67206 -2443.32466 540.02989 0.01102 0.00000 0.00000 0.00000 + C 1.76978 1.70756 -0.05443 0.03675 0.02841 -0.00253 -668.96840 -276.82816 -1397.79274 0.00007 0.00000 0.00000 0.00000 + C 2.69210 2.62649 0.86770 -0.02878 -0.01130 0.02585 -2309.89826 382.88579 -969.15866 -0.00438 0.00000 0.00000 0.00000 + C 1.87958 3.60042 1.83392 -0.04965 -0.03750 -0.04154 207.84293 894.94555 -500.50953 -0.00313 0.00000 0.00000 0.00000 + C 2.77768 4.38245 2.69005 -0.02611 0.01427 0.03729 -707.08644 1558.20058 312.26668 0.01751 0.00000 0.00000 0.00000 + C 3.55690 1.70489 1.79582 -0.01304 0.08830 -0.01903 582.09083 689.59919 57.89148 0.00928 0.00000 0.00000 0.00000 + C 4.51890 2.63140 2.57941 -0.02782 -0.03074 0.08712 265.67723 -220.41014 262.69138 0.00699 0.00000 0.00000 0.00000 + C 3.72702 -0.04438 0.11326 -0.05294 0.01674 -0.06536 -419.52303 629.20525 -1705.86814 -0.03685 0.00000 0.00000 0.00000 + C 4.48281 0.98764 0.93968 0.05384 -0.08152 0.00221 535.94826 182.19225 847.82537 0.00347 0.00000 0.00000 0.00000 +16 +time= 482.000 (fs) Energy= -92.29799 (Hartree) Temperature= 1268.738 (Given Temp.= 672.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00920 3.51688 3.56339 -0.04195 0.04784 -0.00929 -167.48794 -276.45941 491.06388 0.01855 0.00000 0.00000 0.00000 + C 0.79362 4.49966 4.36878 0.02905 -0.05167 0.05155 1612.66611 -209.61093 -354.46814 -0.01419 0.00000 0.00000 0.00000 + C -0.11957 1.78014 1.75293 0.05344 0.01832 0.00608 756.46229 -15.85609 699.51927 -0.00145 0.00000 0.00000 0.00000 + C 0.81814 2.70345 2.65725 0.05055 -0.01482 -0.02703 1182.83676 -285.02239 1604.09205 -0.00408 0.00000 0.00000 0.00000 + C 1.74287 -0.00910 1.79406 0.00532 0.07388 -0.04225 -1616.26865 -91.95768 -183.38414 0.01126 0.00000 0.00000 0.00000 + C 2.63941 0.93473 2.71460 0.00463 -0.07344 -0.01181 1139.41357 -298.17360 1270.50431 -0.01182 0.00000 0.00000 0.00000 + C 1.75526 1.83461 3.55015 -0.02679 0.02672 0.00852 -204.26782 -23.88566 -1131.15767 0.00040 0.00000 0.00000 0.00000 + C 2.60354 2.70632 4.46260 0.03823 -0.00023 -0.00958 181.84834 -2483.16819 518.86454 0.01291 0.00000 0.00000 0.00000 + C 1.76477 1.70603 -0.06815 0.03834 0.03185 0.00916 -501.17513 -153.73875 -1371.70876 -0.00279 0.00000 0.00000 0.00000 + C 2.66844 2.62976 0.85931 -0.01102 -0.01047 0.02929 -2366.52870 326.67741 -838.46242 -0.00639 0.00000 0.00000 0.00000 + C 1.87958 3.60760 1.82735 -0.05279 -0.03915 -0.03055 0.13604 718.39708 -657.07660 -0.00359 0.00000 0.00000 0.00000 + C 2.76973 4.39821 2.69461 -0.01948 0.00191 0.02332 -794.80561 1575.55496 456.10116 0.01951 0.00000 0.00000 0.00000 + C 3.56204 1.71521 1.79561 -0.01963 0.07683 -0.01498 513.95469 1031.76037 -21.44113 0.00962 0.00000 0.00000 0.00000 + C 4.52036 2.62800 2.58552 -0.04140 -0.01965 0.07416 145.53471 -340.16604 611.14964 0.00962 0.00000 0.00000 0.00000 + C 3.72078 -0.03757 0.09398 -0.05028 0.01022 -0.04150 -624.23785 680.96295 -1928.08997 -0.03788 0.00000 0.00000 0.00000 + C 4.49023 0.98609 0.94802 0.04240 -0.07752 -0.01448 741.91917 -155.31401 834.49398 0.00032 0.00000 0.00000 0.00000 +16 +time= 483.000 (fs) Energy= -92.30514 (Hartree) Temperature= 1312.981 (Given Temp.= 672.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01253 3.51614 3.56778 -0.03490 0.04473 -0.00729 -333.24880 -73.68941 438.87592 0.01887 0.00000 0.00000 0.00000 + C 0.81047 4.49551 4.36743 0.01255 -0.05327 0.05463 1684.85767 -414.27415 -134.33911 -0.01388 0.00000 0.00000 0.00000 + C -0.11004 1.78073 1.75997 0.05758 0.01613 0.00534 952.75981 59.07500 703.97188 -0.00122 0.00000 0.00000 0.00000 + C 0.83169 2.70008 2.67172 0.03659 -0.00669 -0.03935 1355.06181 -337.34054 1447.54060 -0.00284 0.00000 0.00000 0.00000 + C 1.72739 -0.00699 1.79055 0.02888 0.06025 -0.03804 -1547.62360 211.58319 -350.42702 0.00884 0.00000 0.00000 0.00000 + C 2.65067 0.92884 2.72646 -0.00434 -0.06314 -0.02925 1125.77773 -588.99255 1185.59497 -0.01214 0.00000 0.00000 0.00000 + C 1.75219 1.83546 3.53951 -0.01139 0.01328 0.03034 -307.17970 85.53189 -1063.95937 0.00396 0.00000 0.00000 0.00000 + C 2.60686 2.68219 4.46725 0.03011 0.02481 -0.01800 332.74250 -2412.64604 464.71983 0.01382 0.00000 0.00000 0.00000 + C 1.76147 1.70583 -0.08110 0.03748 0.03307 0.02311 -330.12380 -19.69867 -1294.98476 -0.00543 0.00000 0.00000 0.00000 + C 2.64501 2.63250 0.85236 0.00672 -0.00820 0.03064 -2342.82138 274.44486 -695.08836 -0.00853 0.00000 0.00000 0.00000 + C 1.87743 3.61298 1.81972 -0.05297 -0.04014 -0.01814 -214.63250 537.97647 -762.75414 -0.00442 0.00000 0.00000 0.00000 + C 2.76122 4.41359 2.69999 -0.01183 -0.00981 0.00707 -850.90598 1537.75250 537.81939 0.02054 0.00000 0.00000 0.00000 + C 3.56623 1.72836 1.79479 -0.02363 0.05971 -0.00969 419.48391 1314.92061 -82.02931 0.01007 0.00000 0.00000 0.00000 + C 4.52009 2.62389 2.59448 -0.05253 -0.00425 0.05631 -27.00620 -410.58165 895.56044 0.01133 0.00000 0.00000 0.00000 + C 3.71267 -0.03054 0.07356 -0.04637 0.00273 -0.01689 -810.77261 702.81103 -2041.76326 -0.03677 0.00000 0.00000 0.00000 + C 4.49916 0.98142 0.95554 0.02702 -0.06857 -0.03035 893.63113 -466.87253 751.26230 -0.00222 0.00000 0.00000 0.00000 +16 +time= 484.000 (fs) Energy= -92.30751 (Hartree) Temperature= 1292.794 (Given Temp.= 671.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01718 3.51725 3.57173 -0.02600 0.03790 -0.00506 -464.42592 110.50121 395.17833 0.01885 0.00000 0.00000 0.00000 + C 0.82730 4.48933 4.36836 -0.00309 -0.05082 0.05446 1682.80123 -618.07844 92.10122 -0.01354 0.00000 0.00000 0.00000 + C -0.09847 1.78195 1.76700 0.05991 0.01263 0.00514 1157.14915 122.66578 703.28128 -0.00078 0.00000 0.00000 0.00000 + C 0.84631 2.69654 2.68414 0.01996 0.00322 -0.04990 1461.26721 -354.03551 1241.45591 -0.00225 0.00000 0.00000 0.00000 + C 1.71358 -0.00249 1.78561 0.04930 0.04224 -0.03020 -1380.81598 449.86668 -494.23211 0.00625 0.00000 0.00000 0.00000 + C 2.66139 0.92057 2.73675 -0.01390 -0.04782 -0.04562 1072.70610 -827.41627 1028.89943 -0.01151 0.00000 0.00000 0.00000 + C 1.74875 1.83683 3.53044 0.00638 -0.00327 0.05038 -343.52702 136.71166 -906.89083 0.00736 0.00000 0.00000 0.00000 + C 2.61131 2.65984 4.47102 0.02144 0.04790 -0.02610 445.00144 -2235.41924 376.61941 0.01373 0.00000 0.00000 0.00000 + C 1.75980 1.70698 -0.09270 0.03403 0.03212 0.03833 -166.88425 115.31483 -1160.02673 -0.00727 0.00000 0.00000 0.00000 + C 2.62260 2.63482 0.84688 0.02363 -0.00512 0.03050 -2240.99958 232.22234 -548.48527 -0.01121 0.00000 0.00000 0.00000 + C 1.87320 3.61655 1.81160 -0.05037 -0.04068 -0.00511 -423.09973 357.44051 -812.50151 -0.00524 0.00000 0.00000 0.00000 + C 2.75251 4.42808 2.70548 -0.00323 -0.02020 -0.01021 -871.81724 1448.95494 549.45152 0.02056 0.00000 0.00000 0.00000 + C 3.56934 1.74352 1.79360 -0.02527 0.03876 -0.00415 310.28728 1516.07204 -118.95287 0.01066 0.00000 0.00000 0.00000 + C 4.51769 2.61974 2.60544 -0.06047 0.01395 0.03515 -239.64541 -415.04245 1096.18496 0.01197 0.00000 0.00000 0.00000 + C 3.70294 -0.02363 0.05310 -0.04173 -0.00519 0.00706 -973.50465 691.50348 -2045.92330 -0.03376 0.00000 0.00000 0.00000 + C 4.50892 0.97411 0.96158 0.00877 -0.05536 -0.04444 975.50738 -731.26155 603.84057 -0.00383 0.00000 0.00000 0.00000 +16 +time= 485.000 (fs) Energy= -92.30510 (Hartree) Temperature= 1203.646 (Given Temp.= 671.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02272 3.51985 3.57534 -0.01598 0.02837 -0.00262 -553.94096 260.64432 360.94878 0.01825 0.00000 0.00000 0.00000 + C 0.84342 4.48130 4.37146 -0.01731 -0.04421 0.05105 1612.47282 -803.35400 310.16246 -0.01308 0.00000 0.00000 0.00000 + C -0.08486 1.78365 1.77400 0.05997 0.00843 0.00487 1360.92945 169.69206 699.88686 -0.00048 0.00000 0.00000 0.00000 + C 0.86123 2.69325 2.69410 0.00232 0.01368 -0.05792 1492.21348 -328.85122 995.90735 -0.00242 0.00000 0.00000 0.00000 + C 1.70225 0.00357 1.77961 0.06628 0.02171 -0.01938 -1132.79124 605.93308 -599.98225 0.00382 0.00000 0.00000 0.00000 + C 2.67119 0.91064 2.74483 -0.02361 -0.02914 -0.06006 979.46345 -993.30390 808.05896 -0.01009 0.00000 0.00000 0.00000 + C 1.74570 1.83802 3.52373 0.02468 -0.02117 0.06699 -305.60990 118.66395 -671.04243 0.01036 0.00000 0.00000 0.00000 + C 2.61648 2.64020 4.47359 0.01339 0.06742 -0.03277 516.96821 -1963.87921 257.55249 0.01296 0.00000 0.00000 0.00000 + C 1.75958 1.70940 -0.10234 0.02816 0.02937 0.05328 -22.69267 241.78322 -964.40491 -0.00837 0.00000 0.00000 0.00000 + C 2.60192 2.63686 0.84282 0.03888 -0.00168 0.02941 -2067.69250 203.37303 -405.75056 -0.01378 0.00000 0.00000 0.00000 + C 1.86707 3.61835 1.80354 -0.04531 -0.04091 0.00758 -613.02441 179.76807 -805.34998 -0.00570 0.00000 0.00000 0.00000 + C 2.74396 4.44125 2.71037 0.00577 -0.02868 -0.02700 -854.77864 1316.91530 489.00319 0.01953 0.00000 0.00000 0.00000 + C 3.57131 1.75973 1.79228 -0.02505 0.01611 0.00088 197.10197 1621.29708 -131.76999 0.01086 0.00000 0.00000 0.00000 + C 4.51292 2.61630 2.61745 -0.06484 0.03274 0.01279 -476.93759 -344.12272 1201.23165 0.01204 0.00000 0.00000 0.00000 + C 3.69184 -0.01716 0.03363 -0.03672 -0.01300 0.02922 -1109.40983 646.53290 -1946.85335 -0.02948 0.00000 0.00000 0.00000 + C 4.51870 0.96480 0.96560 -0.01087 -0.03916 -0.05621 977.72837 -931.09194 402.40175 -0.00442 0.00000 0.00000 0.00000 +16 +time= 486.000 (fs) Energy= -92.29947 (Hartree) Temperature= 1062.130 (Given Temp.= 671.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02870 3.52351 3.57871 -0.00559 0.01728 -0.00022 -598.37198 366.23784 337.00833 0.01697 0.00000 0.00000 0.00000 + C 0.85825 4.47177 4.37652 -0.02983 -0.03393 0.04496 1482.98317 -953.20194 505.93511 -0.01221 0.00000 0.00000 0.00000 + C -0.06931 1.78563 1.78094 0.05750 0.00423 0.00394 1554.33681 197.69560 693.90495 -0.00037 0.00000 0.00000 0.00000 + C 0.87570 2.69064 2.70134 -0.01443 0.02314 -0.06261 1446.84058 -261.21150 724.20663 -0.00316 0.00000 0.00000 0.00000 + C 1.69403 0.01029 1.77304 0.07968 0.00068 -0.00674 -822.07849 671.80200 -656.59587 0.00172 0.00000 0.00000 0.00000 + C 2.67966 0.89989 2.75017 -0.03275 -0.00923 -0.07186 847.69052 -1075.02042 534.56731 -0.00824 0.00000 0.00000 0.00000 + C 1.74376 1.83830 3.51998 0.04132 -0.03828 0.07860 -194.13923 28.39974 -374.51006 0.01273 0.00000 0.00000 0.00000 + C 2.62201 2.62402 4.47474 0.00691 0.08220 -0.03704 552.38400 -1618.02677 115.06936 0.01164 0.00000 0.00000 0.00000 + C 1.76050 1.71292 -0.10947 0.02038 0.02552 0.06626 92.50827 352.13116 -712.73885 -0.00923 0.00000 0.00000 0.00000 + C 2.58359 2.63875 0.84010 0.05197 0.00171 0.02795 -1833.81910 189.10975 -271.51351 -0.01567 0.00000 0.00000 0.00000 + C 1.85933 3.61842 1.79609 -0.03849 -0.04062 0.01894 -774.31222 7.16444 -745.01763 -0.00566 0.00000 0.00000 0.00000 + C 2.73596 4.45277 2.71399 0.01452 -0.03492 -0.04180 -799.87932 1152.13508 361.39872 0.01768 0.00000 0.00000 0.00000 + C 3.57219 1.77601 1.79104 -0.02380 -0.00608 0.00471 88.24079 1627.08087 -123.38887 0.01050 0.00000 0.00000 0.00000 + C 4.50570 2.61431 2.62954 -0.06530 0.04967 -0.00846 -722.51451 -198.57205 1208.93081 0.01207 0.00000 0.00000 0.00000 + C 3.67967 -0.01146 0.01607 -0.03163 -0.02000 0.04851 -1217.58611 570.03820 -1756.71900 -0.02459 0.00000 0.00000 0.00000 + C 4.52767 0.95424 0.96719 -0.03020 -0.02175 -0.06503 897.71682 -1055.76201 159.46256 -0.00418 0.00000 0.00000 0.00000 +16 +time= 487.000 (fs) Energy= -92.29333 (Hartree) Temperature= 902.675 (Given Temp.= 670.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03468 3.52774 3.58194 0.00414 0.00605 0.00179 -598.08910 422.32208 323.12653 0.01514 0.00000 0.00000 0.00000 + C 0.87130 4.46123 4.38320 -0.04020 -0.02094 0.03694 1304.87169 -1053.98994 668.74983 -0.01087 0.00000 0.00000 0.00000 + C -0.05204 1.78770 1.78777 0.05222 0.00054 0.00172 1727.59684 207.32172 683.16062 -0.00045 0.00000 0.00000 0.00000 + C 0.88902 2.68907 2.70576 -0.02837 0.02993 -0.06314 1332.59258 -157.24948 442.42299 -0.00439 0.00000 0.00000 0.00000 + C 1.68936 0.01678 1.76646 0.08921 -0.01907 0.00628 -467.41719 648.78817 -658.69761 0.00011 0.00000 0.00000 0.00000 + C 2.68649 0.88918 2.75240 -0.04038 0.00995 -0.08020 682.18455 -1070.97962 222.58901 -0.00619 0.00000 0.00000 0.00000 + C 1.74356 1.83702 3.51957 0.05415 -0.05235 0.08386 -19.17489 -127.81611 -41.39729 0.01445 0.00000 0.00000 0.00000 + C 2.62760 2.61180 4.47435 0.00274 0.09173 -0.03833 559.08095 -1222.32396 -39.58149 0.00994 0.00000 0.00000 0.00000 + C 1.76222 1.71734 -0.11364 0.01131 0.02118 0.07559 171.52960 442.16220 -416.65055 -0.01011 0.00000 0.00000 0.00000 + C 2.56806 2.64064 0.83863 0.06263 0.00462 0.02659 -1552.56275 188.84585 -147.76820 -0.01672 0.00000 0.00000 0.00000 + C 1.85032 3.61685 1.78970 -0.03065 -0.03950 0.02801 -900.64815 -157.73246 -639.56175 -0.00503 0.00000 0.00000 0.00000 + C 2.72886 4.46243 2.71577 0.02217 -0.03889 -0.05322 -710.28754 966.29761 177.94256 0.01536 0.00000 0.00000 0.00000 + C 3.57207 1.79140 1.79005 -0.02235 -0.02600 0.00683 -11.72999 1539.89682 -99.55391 0.00956 0.00000 0.00000 0.00000 + C 4.49610 2.61442 2.64082 -0.06173 0.06264 -0.02646 -959.54629 10.59366 1128.06380 0.01242 0.00000 0.00000 0.00000 + C 3.66668 -0.00679 0.00114 -0.02678 -0.02545 0.06401 -1299.04505 467.08706 -1492.43589 -0.01993 0.00000 0.00000 0.00000 + C 4.53508 0.94321 0.96609 -0.04757 -0.00495 -0.07017 740.64475 -1103.22358 -110.40865 -0.00329 0.00000 0.00000 0.00000 +16 +time= 488.000 (fs) Energy= -92.28966 (Hartree) Temperature= 766.584 (Given Temp.= 670.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04026 3.53204 3.58511 0.01237 -0.00399 0.00270 -557.81740 430.29266 317.58061 0.01303 0.00000 0.00000 0.00000 + C 0.88220 4.45026 4.39112 -0.04785 -0.00655 0.02812 1090.23121 -1097.06144 792.00593 -0.00909 0.00000 0.00000 0.00000 + C -0.03333 1.78971 1.79440 0.04422 -0.00234 -0.00202 1870.82438 201.46013 663.09856 -0.00061 0.00000 0.00000 0.00000 + C 0.90067 2.68877 2.70745 -0.03821 0.03284 -0.05882 1164.79946 -29.59625 169.03245 -0.00588 0.00000 0.00000 0.00000 + C 1.68848 0.02224 1.76038 0.09462 -0.03604 0.01841 -87.50976 545.97706 -607.23567 -0.00098 0.00000 0.00000 0.00000 + C 2.69140 0.87929 2.75129 -0.04555 0.02659 -0.08431 491.44101 -988.21367 -111.26212 -0.00420 0.00000 0.00000 0.00000 + C 1.74557 1.83367 3.52257 0.06167 -0.06156 0.08190 200.89847 -334.82013 300.07985 0.01548 0.00000 0.00000 0.00000 + C 2.63308 2.60378 4.47241 0.00123 0.09587 -0.03625 547.95151 -802.10481 -193.39839 0.00798 0.00000 0.00000 0.00000 + C 1.76432 1.72245 -0.11458 0.00177 0.01688 0.08012 210.45623 510.65585 -93.87066 -0.01096 0.00000 0.00000 0.00000 + C 2.55569 2.64264 0.83828 0.07059 0.00679 0.02570 -1237.51906 200.23519 -34.20962 -0.01688 0.00000 0.00000 0.00000 + C 1.84043 3.61373 1.78469 -0.02264 -0.03704 0.03393 -989.41778 -311.47107 -500.78589 -0.00383 0.00000 0.00000 0.00000 + C 2.72293 4.47014 2.71532 0.02801 -0.04071 -0.06020 -592.50990 770.60444 -44.79649 0.01277 0.00000 0.00000 0.00000 + C 3.57105 1.80514 1.78937 -0.02132 -0.04246 0.00695 -101.98202 1373.80055 -67.95706 0.00806 0.00000 0.00000 0.00000 + C 4.48438 2.61706 2.65058 -0.05409 0.07024 -0.03986 -1171.92907 264.18858 976.23168 0.01304 0.00000 0.00000 0.00000 + C 3.65311 -0.00333 -0.01060 -0.02248 -0.02856 0.07489 -1356.37833 345.61185 -1174.06546 -0.01592 0.00000 0.00000 0.00000 + C 4.54026 0.93241 0.96219 -0.06151 0.00959 -0.07103 518.46107 -1079.55896 -390.44772 -0.00199 0.00000 0.00000 0.00000 +16 +time= 489.000 (fs) Energy= -92.29064 (Hartree) Temperature= 687.541 (Given Temp.= 670.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04511 3.53601 3.58827 0.01843 -0.01178 0.00197 -485.59988 397.03345 315.75984 0.01080 0.00000 0.00000 0.00000 + C 0.89073 4.43946 4.39987 -0.05205 0.00769 0.01955 852.55629 -1079.62251 874.23028 -0.00708 0.00000 0.00000 0.00000 + C -0.01358 1.79155 1.80068 0.03384 -0.00436 -0.00733 1975.01950 184.04829 628.36298 -0.00059 0.00000 0.00000 0.00000 + C 0.91030 2.68982 2.70669 -0.04331 0.03131 -0.04965 963.22837 104.75579 -76.09763 -0.00743 0.00000 0.00000 0.00000 + C 1.69148 0.02602 1.75530 0.09535 -0.04901 0.02836 299.18075 378.26202 -508.44272 -0.00151 0.00000 0.00000 0.00000 + C 2.69427 0.87089 2.74680 -0.04764 0.03936 -0.08369 287.01023 -840.87809 -448.47094 -0.00241 0.00000 0.00000 0.00000 + C 1.75000 1.82797 3.52877 0.06330 -0.06480 0.07272 442.54824 -570.76529 619.86693 0.01577 0.00000 0.00000 0.00000 + C 2.63839 2.59996 4.46909 0.00241 0.09493 -0.03088 530.82555 -381.49471 -332.60646 0.00580 0.00000 0.00000 0.00000 + C 1.76641 1.72804 -0.11223 -0.00745 0.01286 0.07933 209.00069 558.76998 234.44936 -0.01157 0.00000 0.00000 0.00000 + C 2.54666 2.64484 0.83900 0.07587 0.00803 0.02551 -902.25558 219.84771 71.24779 -0.01621 0.00000 0.00000 0.00000 + C 1.83001 3.60924 1.78126 -0.01507 -0.03278 0.03605 -1041.83724 -448.99786 -343.36122 -0.00202 0.00000 0.00000 0.00000 + C 2.71838 4.47589 2.71245 0.03125 -0.04056 -0.06216 -455.53562 574.97958 -286.98245 0.00998 0.00000 0.00000 0.00000 + C 3.56921 1.81661 1.78900 -0.02100 -0.05470 0.00503 -184.48553 1146.98687 -37.15057 0.00612 0.00000 0.00000 0.00000 + C 4.47094 2.62244 2.65834 -0.04276 0.07183 -0.04792 -1344.46205 538.35732 775.64722 0.01357 0.00000 0.00000 0.00000 + C 3.63918 -0.00117 -0.01884 -0.01898 -0.02889 0.08049 -1393.48027 216.17708 -823.74800 -0.01252 0.00000 0.00000 0.00000 + C 4.54275 0.92244 0.95556 -0.07113 0.02052 -0.06723 248.28655 -997.45962 -662.70441 -0.00069 0.00000 0.00000 0.00000 +16 +time= 490.000 (fs) Energy= -92.29688 (Hartree) Temperature= 679.966 (Given Temp.= 669.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04903 3.53935 3.59138 0.02204 -0.01672 -0.00083 -391.73378 333.47713 311.04542 0.00858 0.00000 0.00000 0.00000 + C 0.89680 4.42941 4.40905 -0.05232 0.02035 0.01215 607.24705 -1005.13623 918.37394 -0.00506 0.00000 0.00000 0.00000 + C 0.00675 1.79315 1.80642 0.02172 -0.00569 -0.01376 2032.73760 159.10687 573.43854 -0.00034 0.00000 0.00000 0.00000 + C 0.91779 2.69209 2.70395 -0.04388 0.02564 -0.03636 748.88824 227.49551 -274.25200 -0.00879 0.00000 0.00000 0.00000 + C 1.69821 0.02766 1.75157 0.09103 -0.05714 0.03514 673.25864 164.61826 -373.19333 -0.00157 0.00000 0.00000 0.00000 + C 2.69509 0.86441 2.73911 -0.04628 0.04747 -0.07806 82.24115 -647.61070 -769.64341 -0.00095 0.00000 0.00000 0.00000 + C 1.75681 1.81986 3.53766 0.05936 -0.06198 0.05723 681.01144 -810.36002 889.64897 0.01530 0.00000 0.00000 0.00000 + C 2.64358 2.60015 4.46464 0.00583 0.08931 -0.02271 519.04558 18.50517 -444.45288 0.00360 0.00000 0.00000 0.00000 + C 1.76811 1.73392 -0.10677 -0.01561 0.00917 0.07344 170.17382 588.58842 546.42793 -0.01171 0.00000 0.00000 0.00000 + C 2.54107 2.64727 0.84071 0.07856 0.00833 0.02599 -558.96267 243.67704 171.73689 -0.01483 0.00000 0.00000 0.00000 + C 1.81940 3.60360 1.77942 -0.00829 -0.02656 0.03424 -1061.42031 -563.74046 -183.55918 0.00021 0.00000 0.00000 0.00000 + C 2.71527 4.47976 2.70718 0.03153 -0.03865 -0.05905 -310.92699 387.68700 -527.39745 0.00723 0.00000 0.00000 0.00000 + C 3.56658 1.82541 1.78884 -0.02135 -0.06246 0.00132 -262.46164 879.51593 -15.33340 0.00403 0.00000 0.00000 0.00000 + C 4.45630 2.63052 2.66384 -0.02870 0.06768 -0.05068 -1464.13237 807.90231 550.38550 0.01366 0.00000 0.00000 0.00000 + C 3.62503 -0.00027 -0.02348 -0.01633 -0.02620 0.08050 -1414.84233 90.54857 -464.65460 -0.00957 0.00000 0.00000 0.00000 + C 4.54225 0.91370 0.94647 -0.07612 0.02721 -0.05875 -50.12343 -874.27480 -908.57092 0.00020 0.00000 0.00000 0.00000 +16 +time= 491.000 (fs) Energy= -92.30727 (Hartree) Temperature= 734.773 (Given Temp.= 669.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05190 3.54187 3.59434 0.02330 -0.01868 -0.00551 -287.03849 252.40463 295.26387 0.00643 0.00000 0.00000 0.00000 + C 0.90051 4.42059 4.41836 -0.04850 0.03028 0.00640 370.60480 -882.31420 930.80520 -0.00298 0.00000 0.00000 0.00000 + C 0.02714 1.79444 1.81136 0.00839 -0.00644 -0.02076 2038.90537 129.74102 494.74383 -0.00039 0.00000 0.00000 0.00000 + C 0.92320 2.69532 2.69984 -0.04091 0.01689 -0.02014 540.76084 322.31031 -410.53591 -0.00956 0.00000 0.00000 0.00000 + C 1.70836 0.02693 1.74941 0.08154 -0.06005 0.03816 1014.76982 -73.42659 -215.80787 -0.00142 0.00000 0.00000 0.00000 + C 2.69400 0.86012 2.72856 -0.04150 0.05078 -0.06764 -108.87680 -429.24430 -1054.99183 0.00020 0.00000 0.00000 0.00000 + C 1.76575 1.80957 3.54852 0.05100 -0.05378 0.03736 893.90531 -1028.89866 1085.88900 0.01406 0.00000 0.00000 0.00000 + C 2.64879 2.60394 4.45946 0.01088 0.07960 -0.01243 521.55919 379.66345 -518.57922 0.00193 0.00000 0.00000 0.00000 + C 1.76911 1.73994 -0.09855 -0.02212 0.00590 0.06336 99.79463 602.17477 822.10773 -0.01121 0.00000 0.00000 0.00000 + C 2.53889 2.64995 0.84342 0.07863 0.00761 0.02694 -218.54447 267.69227 270.21340 -0.01292 0.00000 0.00000 0.00000 + C 1.80887 3.59712 1.77905 -0.00241 -0.01841 0.02872 -1052.72352 -648.66441 -37.41420 0.00244 0.00000 0.00000 0.00000 + C 2.71356 4.48192 2.69972 0.02875 -0.03530 -0.05128 -171.00927 215.59744 -745.45225 0.00489 0.00000 0.00000 0.00000 + C 3.56320 1.83132 1.78875 -0.02204 -0.06570 -0.00377 -338.73100 591.24137 -9.33881 0.00202 0.00000 0.00000 0.00000 + C 4.44108 2.64102 2.66707 -0.01299 0.05843 -0.04868 -1521.98855 1049.76034 323.01643 0.01307 0.00000 0.00000 0.00000 + C 3.61079 -0.00046 -0.02468 -0.01422 -0.02068 0.07501 -1424.56945 -19.15947 -119.82323 -0.00706 0.00000 0.00000 0.00000 + C 4.53868 0.90641 0.93537 -0.07671 0.02956 -0.04611 -356.81843 -728.87796 -1110.09614 0.00050 0.00000 0.00000 0.00000 +16 +time= 492.000 (fs) Energy= -92.31945 (Hartree) Temperature= 823.504 (Given Temp.= 669.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05372 3.54353 3.59695 0.02285 -0.01797 -0.01165 -181.31253 166.52104 261.10014 0.00434 0.00000 0.00000 0.00000 + C 0.90210 4.41335 4.42755 -0.04087 0.03694 0.00228 158.86522 -723.99870 919.23139 -0.00092 0.00000 0.00000 0.00000 + C 0.04704 1.79543 1.81527 -0.00521 -0.00685 -0.02738 1990.25357 98.42624 390.76302 -0.00130 0.00000 0.00000 0.00000 + C 0.92673 2.69909 2.69509 -0.03545 0.00630 -0.00268 352.90452 377.69660 -475.45192 -0.00919 0.00000 0.00000 0.00000 + C 1.72139 0.02379 1.74888 0.06719 -0.05782 0.03736 1303.79480 -313.73382 -52.42465 -0.00108 0.00000 0.00000 0.00000 + C 2.69128 0.85806 2.71569 -0.03383 0.04963 -0.05320 -272.86204 -206.20701 -1286.29187 0.00105 0.00000 0.00000 0.00000 + C 1.77639 1.79752 3.56046 0.03965 -0.04142 0.01535 1064.09657 -1205.18830 1193.47214 0.01225 0.00000 0.00000 0.00000 + C 2.65423 2.61081 4.45398 0.01652 0.06637 -0.00094 544.26919 686.76761 -547.89910 0.00089 0.00000 0.00000 0.00000 + C 1.76917 1.74596 -0.08809 -0.02654 0.00303 0.05041 5.86876 601.73412 1045.65463 -0.00998 0.00000 0.00000 0.00000 + C 2.53997 2.65283 0.84710 0.07611 0.00587 0.02789 108.52614 287.69846 368.52606 -0.01064 0.00000 0.00000 0.00000 + C 1.79867 3.59015 1.77985 0.00269 -0.00902 0.02030 -1020.22107 -697.04973 80.52999 0.00413 0.00000 0.00000 0.00000 + C 2.71308 4.48256 2.69049 0.02328 -0.03076 -0.03982 -47.89902 63.88865 -922.95718 0.00299 0.00000 0.00000 0.00000 + C 3.55905 1.83433 1.78851 -0.02249 -0.06471 -0.00960 -414.58860 301.21126 -24.14375 0.00019 0.00000 0.00000 0.00000 + C 4.42594 2.65346 2.66820 0.00300 0.04516 -0.04269 -1513.38059 1244.06045 112.84577 0.01167 0.00000 0.00000 0.00000 + C 3.59654 -0.00148 -0.02279 -0.01217 -0.01272 0.06450 -1424.88174 -102.16654 188.97348 -0.00474 0.00000 0.00000 0.00000 + C 4.53214 0.90061 0.92285 -0.07362 0.02809 -0.03034 -653.43317 -579.66031 -1251.92815 0.00035 0.00000 0.00000 0.00000 +16 +time= 493.000 (fs) Energy= -92.33070 (Hartree) Temperature= 909.133 (Given Temp.= 668.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05453 3.54440 3.59898 0.02125 -0.01510 -0.01828 -81.61915 86.87506 203.27242 0.00223 0.00000 0.00000 0.00000 + C 0.90196 4.40790 4.43646 -0.03016 0.04012 -0.00074 -13.43095 -544.70065 890.76169 0.00084 0.00000 0.00000 0.00000 + C 0.06591 1.79609 1.81791 -0.01814 -0.00698 -0.03271 1887.13325 66.61256 263.89271 -0.00266 0.00000 0.00000 0.00000 + C 0.92867 2.70297 2.69042 -0.02869 -0.00466 0.01427 194.57545 387.65495 -466.72873 -0.00761 0.00000 0.00000 0.00000 + C 1.73661 0.01844 1.74990 0.04896 -0.05106 0.03314 1522.05052 -535.03192 101.07500 -0.00044 0.00000 0.00000 0.00000 + C 2.68729 0.85809 2.70120 -0.02413 0.04469 -0.03585 -398.94601 3.20053 -1448.83637 0.00179 0.00000 0.00000 0.00000 + C 1.78819 1.78429 3.57253 0.02678 -0.02618 -0.00652 1180.68213 -1323.45429 1206.69154 0.01010 0.00000 0.00000 0.00000 + C 2.66012 2.62008 4.44869 0.02181 0.05020 0.01072 588.53955 927.30855 -529.16389 -0.00007 0.00000 0.00000 0.00000 + C 1.76815 1.75185 -0.07602 -0.02869 0.00080 0.03602 -102.12147 589.27936 1206.90394 -0.00808 0.00000 0.00000 0.00000 + C 2.54409 2.65582 0.85177 0.07086 0.00323 0.02835 411.99993 299.63369 466.40468 -0.00816 0.00000 0.00000 0.00000 + C 1.78899 3.58310 1.78145 0.00714 0.00087 0.01017 -967.69332 -705.00279 159.48718 0.00522 0.00000 0.00000 0.00000 + C 2.71356 4.48192 2.68003 0.01557 -0.02543 -0.02606 48.07886 -63.31838 -1046.26939 0.00122 0.00000 0.00000 0.00000 + C 3.55416 1.83460 1.78789 -0.02222 -0.05984 -0.01554 -488.93805 26.74865 -61.99421 -0.00141 0.00000 0.00000 0.00000 + C 4.41155 2.66722 2.66756 0.01790 0.02895 -0.03374 -1439.37496 1375.81316 -64.61546 0.00944 0.00000 0.00000 0.00000 + C 3.58238 -0.00297 -0.01837 -0.00969 -0.00306 0.04974 -1415.92092 -149.49736 442.46104 -0.00230 0.00000 0.00000 0.00000 + C 4.52289 0.89619 0.90962 -0.06762 0.02372 -0.01284 -925.01486 -442.12113 -1323.34213 -0.00012 0.00000 0.00000 0.00000 +16 +time= 494.000 (fs) Energy= -92.33877 (Hartree) Temperature= 958.475 (Given Temp.= 668.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05446 3.54462 3.60019 0.01929 -0.01084 -0.02443 7.58717 22.02837 120.69910 0.00005 0.00000 0.00000 0.00000 + C 0.90061 4.40430 4.44496 -0.01751 0.04017 -0.00340 -135.17226 -359.45602 850.25332 0.00209 0.00000 0.00000 0.00000 + C 0.08325 1.79645 1.81911 -0.02986 -0.00673 -0.03600 1734.03993 35.48272 120.34570 -0.00397 0.00000 0.00000 0.00000 + C 0.92937 2.70649 2.68653 -0.02140 -0.01494 0.02928 70.01616 352.40626 -389.36470 -0.00515 0.00000 0.00000 0.00000 + C 1.75317 0.01125 1.75221 0.02819 -0.04075 0.02643 1655.93246 -719.23539 230.93372 0.00048 0.00000 0.00000 0.00000 + C 2.68249 0.85993 2.68587 -0.01338 0.03692 -0.01720 -480.05248 183.89820 -1532.99005 0.00271 0.00000 0.00000 0.00000 + C 1.80059 1.77055 3.58382 0.01343 -0.00952 -0.02629 1239.13290 -1373.78556 1129.47139 0.00758 0.00000 0.00000 0.00000 + C 2.66664 2.63100 4.44405 0.02589 0.03175 0.02161 651.79395 1091.40854 -463.54327 -0.00109 0.00000 0.00000 0.00000 + C 1.76601 1.75753 -0.06300 -0.02870 -0.00073 0.02161 -214.18486 567.64083 1301.87761 -0.00585 0.00000 0.00000 0.00000 + C 2.55091 2.65883 0.85738 0.06302 -0.00013 0.02773 681.23651 300.02789 561.48285 -0.00564 0.00000 0.00000 0.00000 + C 1.78001 3.57638 1.78339 0.01106 0.01026 -0.00026 -898.29203 -671.89117 193.88744 0.00583 0.00000 0.00000 0.00000 + C 2.71465 4.48029 2.66895 0.00632 -0.01953 -0.01150 108.84486 -163.65856 -1107.73982 -0.00058 0.00000 0.00000 0.00000 + C 3.54858 1.83243 1.78667 -0.02065 -0.05170 -0.02085 -558.52710 -216.64536 -122.30877 -0.00265 0.00000 0.00000 0.00000 + C 4.39848 2.68157 2.66557 0.03071 0.01100 -0.02306 -1306.56518 1435.02523 -198.49081 0.00650 0.00000 0.00000 0.00000 + C 3.56842 -0.00453 -0.01212 -0.00633 0.00741 0.03183 -1395.77709 -155.67606 625.13331 0.00045 0.00000 0.00000 0.00000 + C 4.51129 0.89291 0.89642 -0.05950 0.01760 0.00472 -1160.01295 -327.56993 -1319.64702 -0.00077 0.00000 0.00000 0.00000 +16 +time= 495.000 (fs) Energy= -92.34247 (Hartree) Temperature= 951.722 (Given Temp.= 668.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05360 3.54440 3.60035 0.01749 -0.00585 -0.02916 85.14694 -22.84766 16.58501 -0.00210 0.00000 0.00000 0.00000 + C 0.89861 4.40249 4.45296 -0.00420 0.03753 -0.00639 -200.28579 -181.44135 799.59446 0.00304 0.00000 0.00000 0.00000 + C 0.09863 1.79651 1.81881 -0.03987 -0.00607 -0.03677 1537.98440 6.65388 -30.55960 -0.00513 0.00000 0.00000 0.00000 + C 0.92918 2.70926 2.68399 -0.01408 -0.02371 0.04107 -19.74284 276.64214 -254.10434 -0.00226 0.00000 0.00000 0.00000 + C 1.77015 0.00272 1.75548 0.00680 -0.02822 0.01841 1698.07638 -852.95745 327.76636 0.00138 0.00000 0.00000 0.00000 + C 2.67735 0.86318 2.67051 -0.00269 0.02731 0.00116 -513.53560 325.22168 -1536.18353 0.00380 0.00000 0.00000 0.00000 + C 1.81298 1.75702 3.59356 0.00055 0.00707 -0.04204 1239.63149 -1352.84029 974.13582 0.00463 0.00000 0.00000 0.00000 + C 2.67392 2.64272 4.44049 0.02811 0.01203 0.03091 728.12695 1172.48576 -356.08252 -0.00187 0.00000 0.00000 0.00000 + C 1.76279 1.76293 -0.04967 -0.02674 -0.00153 0.00823 -321.14898 540.01388 1332.84492 -0.00368 0.00000 0.00000 0.00000 + C 2.55997 2.66169 0.86387 0.05267 -0.00390 0.02557 906.49958 286.43771 649.27186 -0.00319 0.00000 0.00000 0.00000 + C 1.77186 3.57036 1.78523 0.01452 0.01831 -0.00961 -814.76531 -601.34889 184.37413 0.00608 0.00000 0.00000 0.00000 + C 2.71594 4.47793 2.65789 -0.00377 -0.01326 0.00249 129.52999 -235.61044 -1106.32475 -0.00225 0.00000 0.00000 0.00000 + C 3.54240 1.82827 1.78465 -0.01748 -0.04105 -0.02495 -618.00255 -416.45875 -201.38801 -0.00347 0.00000 0.00000 0.00000 + C 4.38723 2.69574 2.66274 0.04056 -0.00726 -0.01174 -1125.88344 1417.29356 -283.22887 0.00319 0.00000 0.00000 0.00000 + C 3.55481 -0.00572 -0.00485 -0.00184 0.01777 0.01222 -1361.05426 -119.00132 726.72685 0.00335 0.00000 0.00000 0.00000 + C 4.49779 0.89049 0.88399 -0.04984 0.01102 0.02078 -1350.57695 -242.24244 -1243.42780 -0.00151 0.00000 0.00000 0.00000 +16 +time= 496.000 (fs) Energy= -92.34191 (Hartree) Temperature= 887.223 (Given Temp.= 667.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05208 3.54394 3.59933 0.01615 -0.00075 -0.03177 152.00842 -45.54515 -102.06347 -0.00401 0.00000 0.00000 0.00000 + C 0.89652 4.40227 4.46034 0.00843 0.03294 -0.01020 -208.39114 -21.69079 738.11113 0.00398 0.00000 0.00000 0.00000 + C 0.11171 1.79633 1.81703 -0.04778 -0.00494 -0.03476 1308.27473 -18.23688 -177.88072 -0.00613 0.00000 0.00000 0.00000 + C 0.92842 2.71094 2.68322 -0.00700 -0.03052 0.04882 -75.80818 168.42442 -76.79780 0.00072 0.00000 0.00000 0.00000 + C 1.78665 -0.00657 1.75936 -0.01350 -0.01474 0.01035 1649.88502 -929.11299 387.55252 0.00210 0.00000 0.00000 0.00000 + C 2.67233 0.86739 2.65588 0.00711 0.01676 0.01784 -501.57868 421.10319 -1463.11269 0.00485 0.00000 0.00000 0.00000 + C 1.82485 1.74438 3.60117 -0.01124 0.02231 -0.05271 1186.60879 -1264.07202 760.74999 0.00147 0.00000 0.00000 0.00000 + C 2.68201 2.65441 4.43834 0.02820 -0.00790 0.03792 809.28358 1168.84083 -215.33723 -0.00233 0.00000 0.00000 0.00000 + C 1.75864 1.76803 -0.03661 -0.02309 -0.00162 -0.00339 -414.99167 509.74542 1306.70125 -0.00190 0.00000 0.00000 0.00000 + C 2.57076 2.66427 0.87111 0.04020 -0.00758 0.02149 1078.99947 257.87635 723.68434 -0.00095 0.00000 0.00000 0.00000 + C 1.76466 3.56536 1.78660 0.01739 0.02437 -0.01667 -719.82510 -500.58395 137.25159 0.00603 0.00000 0.00000 0.00000 + C 2.71703 4.47514 2.64742 -0.01395 -0.00676 0.01475 108.45743 -278.75650 -1047.03341 -0.00370 0.00000 0.00000 0.00000 + C 3.53578 1.82263 1.78172 -0.01266 -0.02885 -0.02735 -661.20166 -563.89855 -293.31544 -0.00383 0.00000 0.00000 0.00000 + C 4.37811 2.70899 2.65956 0.04718 -0.02458 -0.00075 -911.83847 1324.78505 -318.11638 -0.00014 0.00000 0.00000 0.00000 + C 3.54173 -0.00614 0.00259 0.00382 0.02716 -0.00750 -1307.92450 -41.93601 743.70730 0.00616 0.00000 0.00000 0.00000 + C 4.48287 0.88862 0.87295 -0.03918 0.00501 0.03405 -1491.95807 -186.94243 -1104.10099 -0.00231 0.00000 0.00000 0.00000 +16 +time= 497.000 (fs) Energy= -92.33820 (Hartree) Temperature= 778.977 (Given Temp.= 667.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04998 3.54347 3.59707 0.01534 0.00399 -0.03189 210.34547 -46.57204 -225.83371 -0.00558 0.00000 0.00000 0.00000 + C 0.89487 4.40340 4.46697 0.01929 0.02703 -0.01488 -164.85850 112.31010 663.32431 0.00497 0.00000 0.00000 0.00000 + C 0.12227 1.79596 1.81393 -0.05350 -0.00334 -0.03011 1055.71433 -37.45953 -310.26243 -0.00677 0.00000 0.00000 0.00000 + C 0.92741 2.71132 2.68446 -0.00030 -0.03513 0.05211 -100.64625 37.36260 123.93932 0.00357 0.00000 0.00000 0.00000 + C 1.80186 -0.01604 1.76348 -0.03126 -0.00156 0.00320 1520.32705 -946.49277 411.72113 0.00266 0.00000 0.00000 0.00000 + C 2.66783 0.87209 2.64264 0.01531 0.00605 0.03169 -450.07128 469.58978 -1324.53058 0.00577 0.00000 0.00000 0.00000 + C 1.83572 1.73322 3.60630 -0.02172 0.03510 -0.05795 1087.23438 -1116.54162 513.17509 -0.00181 0.00000 0.00000 0.00000 + C 2.69088 2.66525 4.43781 0.02612 -0.02673 0.04224 886.40015 1083.69698 -52.37496 -0.00269 0.00000 0.00000 0.00000 + C 1.75375 1.77283 -0.02427 -0.01812 -0.00127 -0.01279 -489.43088 479.95597 1233.55813 -0.00062 0.00000 0.00000 0.00000 + C 2.58268 2.66642 0.87889 0.02630 -0.01070 0.01535 1192.34803 215.42937 777.60063 0.00095 0.00000 0.00000 0.00000 + C 1.75849 3.56156 1.78724 0.01947 0.02791 -0.02080 -616.85695 -379.41812 63.60412 0.00571 0.00000 0.00000 0.00000 + C 2.71750 4.47221 2.63802 -0.02357 -0.00012 0.02455 47.13283 -293.49126 -939.86892 -0.00487 0.00000 0.00000 0.00000 + C 3.52896 1.81608 1.77781 -0.00642 -0.01627 -0.02774 -682.33324 -654.90717 -390.52592 -0.00376 0.00000 0.00000 0.00000 + C 4.37131 2.72064 2.65649 0.05063 -0.03984 0.00910 -679.76512 1165.16453 -306.71069 -0.00336 0.00000 0.00000 0.00000 + C 3.52940 -0.00544 0.00938 0.01034 0.03462 -0.02579 -1233.06373 69.64947 679.55622 0.00877 0.00000 0.00000 0.00000 + C 4.46704 0.88704 0.86378 -0.02783 0.00041 0.04372 -1582.47629 -158.27630 -916.37174 -0.00295 0.00000 0.00000 0.00000 +16 +time= 498.000 (fs) Energy= -92.33295 (Hartree) Temperature= 649.975 (Given Temp.= 667.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04735 3.54319 3.59363 0.01506 0.00797 -0.02950 262.63822 -28.37208 -344.29401 -0.00680 0.00000 0.00000 0.00000 + C 0.89408 4.40556 4.47270 0.02759 0.02051 -0.02018 -79.37677 216.30296 572.75267 0.00590 0.00000 0.00000 0.00000 + C 0.13018 1.79546 1.80975 -0.05719 -0.00152 -0.02320 791.08113 -49.28350 -417.65281 -0.00700 0.00000 0.00000 0.00000 + C 0.92644 2.71025 2.68775 0.00592 -0.03749 0.05090 -97.24105 -106.32429 328.73884 0.00609 0.00000 0.00000 0.00000 + C 1.81510 -0.02513 1.76753 -0.04555 0.01051 -0.00243 1324.22325 -909.35286 405.72910 0.00307 0.00000 0.00000 0.00000 + C 2.66416 0.87681 2.63128 0.02160 -0.00414 0.04224 -367.59204 472.40837 -1135.67138 0.00654 0.00000 0.00000 0.00000 + C 1.84522 1.72398 3.60886 -0.03100 0.04499 -0.05827 949.53160 -923.52470 255.51160 -0.00511 0.00000 0.00000 0.00000 + C 2.70039 2.67451 4.43902 0.02221 -0.04310 0.04361 951.18076 925.92574 120.67658 -0.00306 0.00000 0.00000 0.00000 + C 1.74835 1.77736 -0.01302 -0.01210 -0.00075 -0.01997 -540.15874 452.76383 1125.23490 0.00026 0.00000 0.00000 0.00000 + C 2.59512 2.66805 0.88692 0.01175 -0.01263 0.00736 1243.83249 162.28103 803.90205 0.00254 0.00000 0.00000 0.00000 + C 1.75339 3.55907 1.78701 0.02071 0.02900 -0.02160 -509.90126 -249.28321 -23.35339 0.00516 0.00000 0.00000 0.00000 + C 2.71700 4.46940 2.63004 -0.03203 0.00645 0.03147 -50.27908 -280.53626 -797.54553 -0.00569 0.00000 0.00000 0.00000 + C 3.52219 1.80917 1.77297 0.00078 -0.00438 -0.02600 -676.97171 -690.57712 -484.65995 -0.00336 0.00000 0.00000 0.00000 + C 4.36687 2.73015 2.65393 0.05139 -0.05225 0.01716 -444.04370 950.67293 -255.85704 -0.00637 0.00000 0.00000 0.00000 + C 3.51805 -0.00338 0.01483 0.01717 0.03948 -0.04117 -1134.68351 206.27307 544.16229 0.01107 0.00000 0.00000 0.00000 + C 4.45082 0.88554 0.85681 -0.01600 -0.00244 0.04944 -1622.23959 -149.37391 -697.67391 -0.00326 0.00000 0.00000 0.00000 +16 +time= 499.000 (fs) Energy= -92.32780 (Hartree) Temperature= 524.101 (Given Temp.= 666.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04424 3.54324 3.58915 0.01509 0.01094 -0.02470 311.36561 5.09502 -447.64597 -0.00771 0.00000 0.00000 0.00000 + C 0.89444 4.40845 4.47735 0.03287 0.01396 -0.02557 35.63636 289.19135 465.00512 0.00679 0.00000 0.00000 0.00000 + C 0.13542 1.79493 1.80483 -0.05887 0.00006 -0.01462 523.71105 -53.22017 -492.21706 -0.00691 0.00000 0.00000 0.00000 + C 0.92575 2.70772 2.69294 0.01146 -0.03768 0.04551 -68.93268 -252.97048 519.34825 0.00812 0.00000 0.00000 0.00000 + C 1.82589 -0.03338 1.77131 -0.05571 0.02064 -0.00622 1079.46970 -825.28575 377.36113 0.00325 0.00000 0.00000 0.00000 + C 2.66152 0.88115 2.62215 0.02578 -0.01328 0.04909 -263.57595 433.97492 -912.93938 0.00713 0.00000 0.00000 0.00000 + C 1.85302 1.71699 3.60894 -0.03902 0.05180 -0.05446 780.73058 -699.51734 8.44172 -0.00811 0.00000 0.00000 0.00000 + C 2.71036 2.68160 4.44193 0.01681 -0.05580 0.04192 997.22695 709.34963 291.36103 -0.00360 0.00000 0.00000 0.00000 + C 1.74270 1.78164 -0.00309 -0.00538 -0.00026 -0.02505 -564.38655 428.93686 993.03809 0.00090 0.00000 0.00000 0.00000 + C 2.60746 2.66908 0.89489 -0.00269 -0.01298 -0.00206 1234.22059 103.76221 796.85299 0.00381 0.00000 0.00000 0.00000 + C 1.74936 3.55786 1.78591 0.02100 0.02769 -0.01932 -402.94261 -120.74828 -109.50509 0.00450 0.00000 0.00000 0.00000 + C 2.71522 4.46699 2.62371 -0.03885 0.01283 0.03553 -177.45796 -241.68249 -633.84469 -0.00608 0.00000 0.00000 0.00000 + C 3.51576 1.80241 1.76729 0.00842 0.00584 -0.02203 -642.88840 -676.68172 -567.44942 -0.00271 0.00000 0.00000 0.00000 + C 4.36471 2.73711 2.65218 0.04992 -0.06127 0.02305 -216.15973 695.97210 -174.78577 -0.00903 0.00000 0.00000 0.00000 + C 3.50792 0.00018 0.01836 0.02350 0.04101 -0.05252 -1013.39667 356.25205 352.94114 0.01302 0.00000 0.00000 0.00000 + C 4.43470 0.88402 0.85215 -0.00393 -0.00348 0.05124 -1612.62029 -152.42790 -465.96211 -0.00338 0.00000 0.00000 0.00000 +16 +time= 500.000 (fs) Energy= -92.32406 (Hartree) Temperature= 420.426 (Given Temp.= 666.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04066 3.54373 3.58388 0.01535 0.01270 -0.01808 358.17154 49.08715 -527.20554 -0.00833 0.00000 0.00000 0.00000 + C 0.89610 4.41178 4.48076 0.03494 0.00790 -0.03037 166.74143 332.55648 340.72462 0.00758 0.00000 0.00000 0.00000 + C 0.13804 1.79443 1.79954 -0.05871 0.00100 -0.00508 262.04475 -50.56869 -529.01366 -0.00652 0.00000 0.00000 0.00000 + C 0.92555 2.70379 2.69974 0.01606 -0.03590 0.03671 -19.59296 -393.83646 679.84417 0.00949 0.00000 0.00000 0.00000 + C 1.83395 -0.04043 1.77466 -0.06156 0.02837 -0.00826 805.45896 -704.61212 335.22878 0.00323 0.00000 0.00000 0.00000 + C 2.66005 0.88476 2.61542 0.02786 -0.02077 0.05241 -147.57350 360.70193 -673.25131 0.00745 0.00000 0.00000 0.00000 + C 1.85890 1.71240 3.60682 -0.04549 0.05557 -0.04743 587.66313 -458.59281 -211.94868 -0.01048 0.00000 0.00000 0.00000 + C 2.72056 2.68612 4.44641 0.01044 -0.06389 0.03714 1020.02640 451.80874 447.64695 -0.00440 0.00000 0.00000 0.00000 + C 1.73710 1.78573 0.00538 0.00170 -0.00006 -0.02833 -560.72731 408.50770 847.02540 0.00141 0.00000 0.00000 0.00000 + C 2.61914 2.66955 0.90242 -0.01605 -0.01153 -0.01223 1167.51886 46.60439 752.57557 0.00474 0.00000 0.00000 0.00000 + C 1.74636 3.55783 1.78408 0.02040 0.02442 -0.01452 -299.97231 -3.40639 -182.58290 0.00379 0.00000 0.00000 0.00000 + C 2.71196 4.46520 2.61909 -0.04372 0.01879 0.03682 -326.54038 -178.93548 -461.58218 -0.00607 0.00000 0.00000 0.00000 + C 3.50996 1.79618 1.76099 0.01585 0.01371 -0.01595 -579.91316 -622.52815 -630.80949 -0.00185 0.00000 0.00000 0.00000 + C 4.36466 2.74128 2.65145 0.04663 -0.06657 0.02651 -4.76248 416.93583 -73.67401 -0.01117 0.00000 0.00000 0.00000 + C 3.49919 0.00524 0.01960 0.02871 0.03891 -0.05899 -872.78080 505.89802 124.80008 0.01451 0.00000 0.00000 0.00000 + C 4.41914 0.88242 0.84977 0.00803 -0.00284 0.04938 -1555.76217 -159.62014 -237.77783 -0.00339 0.00000 0.00000 0.00000 +16 +time= 501.000 (fs) Energy= -92.32243 (Hartree) Temperature= 349.930 (Given Temp.= 666.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03662 3.54472 3.57811 0.01571 0.01321 -0.01017 404.35275 98.34053 -577.02759 -0.00868 0.00000 0.00000 0.00000 + C 0.89911 4.41528 4.48278 0.03388 0.00272 -0.03402 300.55679 349.89445 202.96754 0.00815 0.00000 0.00000 0.00000 + C 0.13817 1.79398 1.79428 -0.05672 0.00095 0.00471 13.01612 -44.24927 -526.19399 -0.00595 0.00000 0.00000 0.00000 + C 0.92602 2.69857 2.70772 0.01944 -0.03229 0.02541 46.08988 -521.61691 798.38467 0.01014 0.00000 0.00000 0.00000 + C 1.83916 -0.04602 1.77753 -0.06319 0.03338 -0.00880 520.93502 -558.81437 287.14830 0.00307 0.00000 0.00000 0.00000 + C 2.65976 0.88737 2.61110 0.02797 -0.02629 0.05253 -28.53982 260.86655 -431.61633 0.00750 0.00000 0.00000 0.00000 + C 1.86268 1.71026 3.60288 -0.05007 0.05632 -0.03814 377.74801 -213.63961 -394.31512 -0.01198 0.00000 0.00000 0.00000 + C 2.73073 2.68786 4.45219 0.00335 -0.06671 0.02954 1017.19194 173.61346 578.15738 -0.00541 0.00000 0.00000 0.00000 + C 1.73180 1.78963 0.01233 0.00884 -0.00025 -0.03018 -529.27689 390.31520 695.24581 0.00179 0.00000 0.00000 0.00000 + C 2.62965 2.66953 0.90912 -0.02764 -0.00828 -0.02243 1051.06753 -2.01284 670.05408 0.00538 0.00000 0.00000 0.00000 + C 1.74432 3.55879 1.78175 0.01908 0.01972 -0.00797 -204.36278 95.53506 -233.16837 0.00306 0.00000 0.00000 0.00000 + C 2.70706 4.46425 2.61617 -0.04644 0.02414 0.03581 -489.04769 -95.02909 -292.28770 -0.00566 0.00000 0.00000 0.00000 + C 3.50506 1.79079 1.75431 0.02251 0.01886 -0.00806 -490.40461 -539.60243 -667.44617 -0.00087 0.00000 0.00000 0.00000 + C 4.36650 2.74257 2.65182 0.04191 -0.06804 0.02749 183.88288 129.45511 36.81673 -0.01268 0.00000 0.00000 0.00000 + C 3.49201 0.01165 0.01841 0.03243 0.03313 -0.06033 -718.33581 640.97954 -119.15089 0.01545 0.00000 0.00000 0.00000 + C 4.40459 0.88078 0.84949 0.01946 -0.00087 0.04430 -1454.87331 -164.03536 -27.56834 -0.00331 0.00000 0.00000 0.00000 +16 +time= 502.000 (fs) Energy= -92.32301 (Hartree) Temperature= 314.612 (Given Temp.= 665.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03211 3.54619 3.57218 0.01604 0.01252 -0.00170 450.55087 147.69643 -593.52455 -0.00879 0.00000 0.00000 0.00000 + C 0.90336 4.41874 4.48335 0.02995 -0.00135 -0.03595 424.69815 346.07051 56.73065 0.00846 0.00000 0.00000 0.00000 + C 0.13600 1.79360 1.78943 -0.05290 -0.00045 0.01405 -217.17938 -38.45576 -484.63600 -0.00530 0.00000 0.00000 0.00000 + C 0.92724 2.69227 2.71640 0.02125 -0.02713 0.01255 122.67010 -629.98141 867.27679 0.01008 0.00000 0.00000 0.00000 + C 1.84159 -0.05001 1.77992 -0.06088 0.03556 -0.00820 242.90734 -399.83563 239.39188 0.00280 0.00000 0.00000 0.00000 + C 2.66062 0.88880 2.60910 0.02627 -0.02947 0.04995 85.70559 143.43975 -200.57864 0.00728 0.00000 0.00000 0.00000 + C 1.86427 1.71050 3.59756 -0.05231 0.05414 -0.02735 158.92132 23.43182 -531.76648 -0.01251 0.00000 0.00000 0.00000 + C 2.74060 2.68682 4.45892 -0.00439 -0.06422 0.01953 987.25947 -103.65956 673.11278 -0.00652 0.00000 0.00000 0.00000 + C 1.72709 1.79336 0.01777 0.01571 -0.00084 -0.03081 -471.07385 372.75298 543.58608 0.00204 0.00000 0.00000 0.00000 + C 2.63859 2.66918 0.91463 -0.03685 -0.00352 -0.03182 894.30684 -35.34124 550.80443 0.00579 0.00000 0.00000 0.00000 + C 1.74314 3.56050 1.77920 0.01710 0.01413 -0.00061 -118.58846 171.32049 -255.41056 0.00226 0.00000 0.00000 0.00000 + C 2.70050 4.46432 2.61482 -0.04691 0.02859 0.03290 -656.24851 6.76646 -134.84417 -0.00490 0.00000 0.00000 0.00000 + C 3.50127 1.78638 1.74760 0.02793 0.02130 0.00115 -378.55677 -440.21679 -671.53574 0.00009 0.00000 0.00000 0.00000 + C 4.36995 2.74106 2.65328 0.03602 -0.06582 0.02604 345.49364 -151.30193 146.57293 -0.01350 0.00000 0.00000 0.00000 + C 3.48644 0.01913 0.01483 0.03460 0.02417 -0.05682 -556.61868 747.78697 -358.11942 0.01579 0.00000 0.00000 0.00000 + C 4.39145 0.87918 0.85102 0.02995 0.00211 0.03666 -1314.24766 -160.47309 152.94001 -0.00308 0.00000 0.00000 0.00000 +16 +time= 503.000 (fs) Energy= -92.32536 (Hartree) Temperature= 308.920 (Given Temp.= 665.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02714 3.54812 3.56642 0.01631 0.01069 0.00664 496.89880 192.41578 -575.94384 -0.00865 0.00000 0.00000 0.00000 + C 0.90864 4.42200 4.48244 0.02355 -0.00423 -0.03594 528.43507 326.47902 -91.09331 0.00847 0.00000 0.00000 0.00000 + C 0.13177 1.79321 1.78535 -0.04730 -0.00316 0.02247 -422.64828 -38.64841 -407.74101 -0.00459 0.00000 0.00000 0.00000 + C 0.92928 2.68513 2.72522 0.02116 -0.02058 -0.00093 203.55400 -713.91949 882.62402 0.00941 0.00000 0.00000 0.00000 + C 1.84145 -0.05241 1.78189 -0.05522 0.03501 -0.00683 -13.75029 -239.34639 196.47260 0.00248 0.00000 0.00000 0.00000 + C 2.66250 0.88898 2.60920 0.02297 -0.03022 0.04527 188.43957 18.27100 10.06137 0.00683 0.00000 0.00000 0.00000 + C 1.86367 1.71292 3.59135 -0.05182 0.04918 -0.01570 -59.59372 241.78527 -620.59620 -0.01207 0.00000 0.00000 0.00000 + C 2.74989 2.68322 4.46617 -0.01284 -0.05683 0.00780 928.82206 -359.42943 724.69344 -0.00759 0.00000 0.00000 0.00000 + C 1.72321 1.79690 0.02173 0.02209 -0.00180 -0.03048 -388.27801 354.14507 396.60831 0.00210 0.00000 0.00000 0.00000 + C 2.64567 2.66869 0.91862 -0.04316 0.00222 -0.03965 708.23662 -48.06597 399.44288 0.00597 0.00000 0.00000 0.00000 + C 1.74269 3.56271 1.77673 0.01461 0.00818 0.00674 -44.63044 221.60465 -247.27536 0.00142 0.00000 0.00000 0.00000 + C 2.69231 4.46554 2.61486 -0.04523 0.03187 0.02857 -819.45928 122.34571 4.02046 -0.00387 0.00000 0.00000 0.00000 + C 3.49877 1.78303 1.74120 0.03181 0.02128 0.01105 -250.05659 -335.82115 -639.22482 0.00089 0.00000 0.00000 0.00000 + C 4.37472 2.73694 2.65574 0.02923 -0.06028 0.02235 477.04156 -411.58775 246.10847 -0.01358 0.00000 0.00000 0.00000 + C 3.48250 0.02728 0.00910 0.03543 0.01272 -0.04905 -393.81520 815.04100 -573.41501 0.01550 0.00000 0.00000 0.00000 + C 4.38005 0.87773 0.85398 0.03908 0.00564 0.02718 -1139.19587 -145.26892 295.25801 -0.00272 0.00000 0.00000 0.00000 +16 +time= 504.000 (fs) Energy= -92.32870 (Hartree) Temperature= 322.394 (Given Temp.= 665.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02171 3.55040 3.56115 0.01645 0.00790 0.01422 543.23902 228.22562 -526.19705 -0.00827 0.00000 0.00000 0.00000 + C 0.91467 4.42497 4.48011 0.01536 -0.00592 -0.03385 602.91067 296.55465 -233.04655 0.00817 0.00000 0.00000 0.00000 + C 0.12579 1.79271 1.78235 -0.04021 -0.00706 0.02944 -597.88209 -49.85669 -300.48985 -0.00381 0.00000 0.00000 0.00000 + C 0.93209 2.67744 2.73366 0.01901 -0.01291 -0.01416 281.11446 -769.12544 844.20331 0.00830 0.00000 0.00000 0.00000 + C 1.83908 -0.05329 1.78350 -0.04676 0.03194 -0.00504 -237.17524 -87.92089 161.18022 0.00214 0.00000 0.00000 0.00000 + C 2.66524 0.88793 2.61113 0.01838 -0.02860 0.03913 273.95942 -104.85909 193.26196 0.00618 0.00000 0.00000 0.00000 + C 1.86100 1.71723 3.58476 -0.04838 0.04158 -0.00377 -267.43433 431.65534 -659.64720 -0.01075 0.00000 0.00000 0.00000 + C 2.75829 2.67747 4.47345 -0.02195 -0.04532 -0.00476 840.03703 -575.53992 727.88416 -0.00845 0.00000 0.00000 0.00000 + C 1.72037 1.80023 0.02431 0.02763 -0.00301 -0.02936 -283.61852 332.95901 257.57751 0.00194 0.00000 0.00000 0.00000 + C 2.65073 2.66832 0.92085 -0.04628 0.00836 -0.04528 505.24163 -37.08889 223.13929 0.00593 0.00000 0.00000 0.00000 + C 1.74285 3.56518 1.77463 0.01173 0.00233 0.01331 16.16929 246.12378 -210.07455 0.00052 0.00000 0.00000 0.00000 + C 2.68260 4.46801 2.61606 -0.04139 0.03366 0.02337 -970.65432 246.77020 119.78051 -0.00278 0.00000 0.00000 0.00000 + C 3.49766 1.78066 1.73551 0.03380 0.01937 0.02080 -111.46314 -236.26945 -569.14128 0.00149 0.00000 0.00000 0.00000 + C 4.38049 2.73055 2.65901 0.02177 -0.05171 0.01674 576.53062 -639.60689 327.14407 -0.01300 0.00000 0.00000 0.00000 + C 3.48016 0.03562 0.00160 0.03524 -0.00008 -0.03814 -234.88002 834.56992 -749.51285 0.01471 0.00000 0.00000 0.00000 + C 4.37069 0.87656 0.85792 0.04642 0.00932 0.01665 -936.09448 -116.59126 393.93832 -0.00232 0.00000 0.00000 0.00000 +16 +time= 505.000 (fs) Energy= -92.33221 (Hartree) Temperature= 343.165 (Given Temp.= 664.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01582 3.55292 3.55667 0.01639 0.00441 0.02055 589.22503 251.69454 -448.43241 -0.00772 0.00000 0.00000 0.00000 + C 0.92109 4.42758 4.47650 0.00603 -0.00667 -0.02977 642.19887 261.35366 -361.37729 0.00758 0.00000 0.00000 0.00000 + C 0.11841 1.79195 1.78065 -0.03190 -0.01161 0.03463 -738.57699 -76.55789 -169.52613 -0.00298 0.00000 0.00000 0.00000 + C 0.93556 2.66952 2.74121 0.01479 -0.00439 -0.02647 347.37496 -792.36909 755.02314 0.00700 0.00000 0.00000 0.00000 + C 1.83490 -0.05284 1.78485 -0.03634 0.02674 -0.00311 -418.10494 44.97926 134.79946 0.00184 0.00000 0.00000 0.00000 + C 2.66862 0.88576 2.61458 0.01286 -0.02482 0.03210 337.96028 -216.87185 344.85071 0.00541 0.00000 0.00000 0.00000 + C 1.85646 1.72307 3.57826 -0.04207 0.03166 0.00800 -453.75604 584.02248 -649.82394 -0.00872 0.00000 0.00000 0.00000 + C 2.76548 2.67009 4.48026 -0.03142 -0.03089 -0.01720 719.01638 -737.56017 681.22885 -0.00899 0.00000 0.00000 0.00000 + C 1.71876 1.80331 0.02560 0.03203 -0.00446 -0.02758 -161.03155 308.20028 128.90468 0.00161 0.00000 0.00000 0.00000 + C 2.65371 2.66831 0.92117 -0.04615 0.01415 -0.04815 298.20508 -1.73101 31.22246 0.00566 0.00000 0.00000 0.00000 + C 1.74348 3.56764 1.77315 0.00850 -0.00297 0.01840 62.93446 246.31394 -147.95163 -0.00044 0.00000 0.00000 0.00000 + C 2.67158 4.47175 2.61816 -0.03553 0.03379 0.01792 -1102.04216 374.01269 210.23659 -0.00187 0.00000 0.00000 0.00000 + C 3.49796 1.77918 1.73088 0.03384 0.01619 0.02958 29.63673 -148.73623 -463.05285 0.00186 0.00000 0.00000 0.00000 + C 4.38692 2.72230 2.66284 0.01395 -0.04086 0.00963 642.83469 -825.13427 382.86890 -0.01188 0.00000 0.00000 0.00000 + C 3.47932 0.04365 -0.00716 0.03430 -0.01294 -0.02519 -83.26910 802.71384 -875.72360 0.01356 0.00000 0.00000 0.00000 + C 4.36357 0.87582 0.86238 0.05176 0.01274 0.00588 -712.60569 -74.33017 446.75307 -0.00193 0.00000 0.00000 0.00000 +16 +time= 506.000 (fs) Energy= -92.33524 (Hartree) Temperature= 361.052 (Given Temp.= 664.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00948 3.55552 3.55318 0.01591 0.00046 0.02511 634.09424 260.43501 -348.53542 -0.00704 0.00000 0.00000 0.00000 + C 0.92752 4.42983 4.47181 -0.00359 -0.00669 -0.02389 643.09380 224.77720 -468.89032 0.00666 0.00000 0.00000 0.00000 + C 0.10999 1.79074 1.78043 -0.02312 -0.01623 0.03771 -841.49891 -120.94123 -22.59975 -0.00213 0.00000 0.00000 0.00000 + C 0.93951 2.66170 2.74742 0.00869 0.00459 -0.03726 394.53564 -781.42477 620.35821 0.00572 0.00000 0.00000 0.00000 + C 1.82939 -0.05132 1.78602 -0.02475 0.02004 -0.00127 -550.70059 151.89647 117.46637 0.00167 0.00000 0.00000 0.00000 + C 2.67240 0.88267 2.61921 0.00677 -0.01927 0.02472 377.61319 -309.76300 462.82741 0.00464 0.00000 0.00000 0.00000 + C 1.85038 1.72999 3.57232 -0.03325 0.01995 0.01918 -608.31709 691.30806 -593.55884 -0.00616 0.00000 0.00000 0.00000 + C 2.77113 2.66173 4.48613 -0.04062 -0.01502 -0.02852 565.08844 -836.19452 586.87505 -0.00918 0.00000 0.00000 0.00000 + C 1.71851 1.80610 0.02572 0.03491 -0.00589 -0.02531 -25.41976 278.86549 12.47282 0.00116 0.00000 0.00000 0.00000 + C 2.65471 2.66886 0.91951 -0.04272 0.01899 -0.04791 99.76848 55.74071 -165.18265 0.00512 0.00000 0.00000 0.00000 + C 1.74443 3.56989 1.77247 0.00501 -0.00743 0.02161 94.90435 225.30290 -67.67350 -0.00144 0.00000 0.00000 0.00000 + C 2.65952 4.47672 2.62091 -0.02784 0.03195 0.01272 -1206.52012 497.59079 275.54072 -0.00124 0.00000 0.00000 0.00000 + C 3.49961 1.77840 1.72762 0.03196 0.01239 0.03662 165.67178 -77.62765 -325.96406 0.00204 0.00000 0.00000 0.00000 + C 4.39368 2.71268 2.66692 0.00610 -0.02841 0.00159 675.83095 -961.04508 408.26333 -0.01040 0.00000 0.00000 0.00000 + C 3.47991 0.05086 -0.01662 0.03267 -0.02480 -0.01152 58.71903 720.99465 -945.98793 0.01214 0.00000 0.00000 0.00000 + C 4.35880 0.87562 0.86693 0.05494 0.01562 -0.00434 -476.86344 -19.91502 454.58857 -0.00157 0.00000 0.00000 0.00000 +16 +time= 507.000 (fs) Energy= -92.33746 (Hartree) Temperature= 369.918 (Given Temp.= 664.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00271 3.55805 3.55084 0.01490 -0.00356 0.02772 676.31701 253.15780 -234.16184 -0.00624 0.00000 0.00000 0.00000 + C 0.93358 4.43172 4.46631 -0.01264 -0.00624 -0.01664 605.78084 189.69265 -549.37042 0.00541 0.00000 0.00000 0.00000 + C 0.10093 1.78891 1.78174 -0.01461 -0.02003 0.03837 -906.34301 -182.72748 131.57042 -0.00130 0.00000 0.00000 0.00000 + C 0.94367 2.65435 2.75189 0.00119 0.01355 -0.04611 415.80697 -735.56062 447.54618 0.00457 0.00000 0.00000 0.00000 + C 1.82307 -0.04904 1.78711 -0.01283 0.01247 0.00022 -632.28834 227.92235 108.41077 0.00166 0.00000 0.00000 0.00000 + C 2.67631 0.87889 2.62468 0.00062 -0.01266 0.01758 391.67424 -377.31674 547.27727 0.00391 0.00000 0.00000 0.00000 + C 1.84315 1.73747 3.56738 -0.02252 0.00724 0.02926 -722.42554 748.18182 -494.74741 -0.00335 0.00000 0.00000 0.00000 + C 2.77493 2.65305 4.49064 -0.04877 0.00089 -0.03784 380.07684 -868.08318 450.74604 -0.00895 0.00000 0.00000 0.00000 + C 1.71968 1.80855 0.02482 0.03592 -0.00713 -0.02264 117.03030 245.13134 -90.58912 0.00074 0.00000 0.00000 0.00000 + C 2.65393 2.67017 0.91597 -0.03625 0.02242 -0.04457 -77.51746 130.88192 -353.87055 0.00430 0.00000 0.00000 0.00000 + C 1.74555 3.57176 1.77270 0.00135 -0.01074 0.02266 111.68409 187.20276 22.66586 -0.00238 0.00000 0.00000 0.00000 + C 2.64674 4.48282 2.62409 -0.01849 0.02799 0.00820 -1277.78208 609.95010 317.78296 -0.00099 0.00000 0.00000 0.00000 + C 3.50251 1.77815 1.72597 0.02827 0.00851 0.04131 289.43015 -24.63969 -165.64796 0.00209 0.00000 0.00000 0.00000 + C 4.40044 2.70225 2.67093 -0.00138 -0.01519 -0.00672 676.74566 -1042.99756 400.68114 -0.00874 0.00000 0.00000 0.00000 + C 3.48180 0.05681 -0.02621 0.03033 -0.03465 0.00170 189.09960 595.02852 -959.57116 0.01049 0.00000 0.00000 0.00000 + C 4.35643 0.87606 0.87114 0.05596 0.01768 -0.01321 -237.28930 44.17601 421.27783 -0.00122 0.00000 0.00000 0.00000 +16 +time= 508.000 (fs) Energy= -92.33888 (Hartree) Temperature= 368.417 (Given Temp.= 663.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00443 3.56035 3.54971 0.01317 -0.00738 0.02822 713.93916 230.05768 -113.44998 -0.00537 0.00000 0.00000 0.00000 + C 0.93892 4.43330 4.46033 -0.02046 -0.00572 -0.00833 533.81526 157.83141 -598.41384 0.00390 0.00000 0.00000 0.00000 + C 0.09157 1.78633 1.78458 -0.00711 -0.02223 0.03636 -935.60661 -258.15612 283.32072 -0.00053 0.00000 0.00000 0.00000 + C 0.94773 2.64779 2.75435 -0.00702 0.02171 -0.05243 406.43780 -655.96037 245.25926 0.00358 0.00000 0.00000 0.00000 + C 1.81643 -0.04633 1.78817 -0.00144 0.00471 0.00110 -663.51325 270.83181 105.86789 0.00176 0.00000 0.00000 0.00000 + C 2.68012 0.87473 2.63068 -0.00507 -0.00558 0.01117 380.78840 -416.27967 600.57362 0.00325 0.00000 0.00000 0.00000 + C 1.83525 1.74499 3.56379 -0.01085 -0.00549 0.03765 -790.01303 752.40534 -359.02056 -0.00057 0.00000 0.00000 0.00000 + C 2.77662 2.64470 4.49346 -0.05496 0.01548 -0.04440 168.78876 -835.50469 281.99192 -0.00827 0.00000 0.00000 0.00000 + C 1.72227 1.81063 0.02302 0.03475 -0.00793 -0.01972 258.87748 207.79136 -179.39450 0.00052 0.00000 0.00000 0.00000 + C 2.65171 2.67235 0.91074 -0.02724 0.02418 -0.03834 -222.56184 217.47536 -523.00896 0.00322 0.00000 0.00000 0.00000 + C 1.74668 3.57314 1.77384 -0.00236 -0.01271 0.02144 113.15664 137.12533 114.20273 -0.00318 0.00000 0.00000 0.00000 + C 2.63363 4.48985 2.62750 -0.00773 0.02183 0.00468 -1310.37090 703.14503 340.62749 -0.00117 0.00000 0.00000 0.00000 + C 3.50645 1.77826 1.72605 0.02319 0.00490 0.04330 394.39481 10.65316 8.00097 0.00207 0.00000 0.00000 0.00000 + C 4.40692 2.69156 2.67453 -0.00805 -0.00208 -0.01462 648.19209 -1069.93010 360.12679 -0.00704 0.00000 0.00000 0.00000 + C 3.48486 0.06115 -0.03541 0.02713 -0.04181 0.01353 305.77384 434.09674 -920.31283 0.00862 0.00000 0.00000 0.00000 + C 4.35641 0.87720 0.87468 0.05500 0.01878 -0.02015 -2.09858 114.41774 353.62927 -0.00081 0.00000 0.00000 0.00000 +16 +time= 509.000 (fs) Energy= -92.33976 (Hartree) Temperature= 359.226 (Given Temp.= 663.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01187 3.56228 3.54976 0.01055 -0.01064 0.02662 744.32521 192.49408 5.12390 -0.00442 0.00000 0.00000 0.00000 + C 0.94325 4.43460 4.45420 -0.02649 -0.00520 0.00052 433.18596 129.31591 -612.93673 0.00223 0.00000 0.00000 0.00000 + C 0.08222 1.78293 1.78880 -0.00124 -0.02226 0.03160 -934.71489 -340.46504 422.27167 0.00014 0.00000 0.00000 0.00000 + C 0.95138 2.64232 2.75459 -0.01511 0.02846 -0.05576 364.58282 -546.72524 24.20757 0.00277 0.00000 0.00000 0.00000 + C 1.80995 -0.04352 1.78924 0.00879 -0.00255 0.00123 -648.27909 281.13604 107.08683 0.00189 0.00000 0.00000 0.00000 + C 2.68360 0.87047 2.63695 -0.00981 0.00130 0.00578 347.69706 -425.77337 626.84577 0.00266 0.00000 0.00000 0.00000 + C 1.82716 1.75205 3.56184 0.00077 -0.01706 0.04365 -809.00654 705.73704 -194.18749 0.00194 0.00000 0.00000 0.00000 + C 2.77602 2.63724 4.49438 -0.05846 0.02765 -0.04771 -60.46782 -745.84513 92.42505 -0.00715 0.00000 0.00000 0.00000 + C 1.72619 1.81232 0.02049 0.03123 -0.00811 -0.01654 391.67250 168.68400 -253.71674 0.00072 0.00000 0.00000 0.00000 + C 2.64844 2.67543 0.90412 -0.01642 0.02425 -0.02964 -326.47173 308.68032 -662.03628 0.00190 0.00000 0.00000 0.00000 + C 1.74767 3.57394 1.77582 -0.00596 -0.01323 0.01811 99.69099 80.82873 197.91032 -0.00375 0.00000 0.00000 0.00000 + C 2.62064 4.49754 2.63099 0.00403 0.01359 0.00218 -1299.92394 769.17619 348.87133 -0.00181 0.00000 0.00000 0.00000 + C 3.51121 1.77856 1.72789 0.01704 0.00187 0.04249 475.81519 30.08028 184.03360 0.00204 0.00000 0.00000 0.00000 + C 4.41287 2.68111 2.67743 -0.01352 0.01013 -0.02145 594.36505 -1044.17381 289.22045 -0.00539 0.00000 0.00000 0.00000 + C 3.48892 0.06365 -0.04377 0.02301 -0.04607 0.02337 406.06295 249.88434 -835.54099 0.00654 0.00000 0.00000 0.00000 + C 4.35862 0.87907 0.87728 0.05221 0.01872 -0.02469 221.46629 186.96566 260.42173 -0.00032 0.00000 0.00000 0.00000 +16 +time= 510.000 (fs) Energy= -92.34044 (Hartree) Temperature= 346.935 (Given Temp.= 663.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01951 3.56371 3.55089 0.00700 -0.01308 0.02305 764.25535 143.04906 113.39964 -0.00340 0.00000 0.00000 0.00000 + C 0.94637 4.43564 4.44828 -0.03025 -0.00486 0.00957 311.89822 103.97284 -591.92338 0.00054 0.00000 0.00000 0.00000 + C 0.07311 1.77872 1.79418 0.00265 -0.01981 0.02416 -911.19083 -420.85096 537.99926 0.00068 0.00000 0.00000 0.00000 + C 0.95429 2.63818 2.75255 -0.02221 0.03297 -0.05576 291.71919 -414.29237 -203.48155 0.00213 0.00000 0.00000 0.00000 + C 1.80402 -0.04090 1.79033 0.01725 -0.00872 0.00041 -592.75385 261.90023 108.88677 0.00198 0.00000 0.00000 0.00000 + C 2.68657 0.86640 2.64326 -0.01321 0.00736 0.00177 296.91224 -407.62519 631.17336 0.00208 0.00000 0.00000 0.00000 + C 1.81935 1.75819 3.56174 0.01127 -0.02646 0.04658 -781.19192 614.41108 -10.47294 0.00399 0.00000 0.00000 0.00000 + C 2.77305 2.63113 4.49333 -0.05880 0.03671 -0.04751 -296.76414 -610.58422 -104.59803 -0.00566 0.00000 0.00000 0.00000 + C 1.73125 1.81362 0.01736 0.02546 -0.00755 -0.01323 506.62357 130.25305 -313.20497 0.00143 0.00000 0.00000 0.00000 + C 2.64461 2.67941 0.89650 -0.00456 0.02270 -0.01913 -383.43603 397.69506 -762.30112 0.00038 0.00000 0.00000 0.00000 + C 1.74840 3.57419 1.77847 -0.00919 -0.01221 0.01290 72.19645 24.27413 265.61354 -0.00405 0.00000 0.00000 0.00000 + C 2.60820 4.50555 2.63446 0.01637 0.00354 0.00066 -1243.73340 800.65236 347.10875 -0.00285 0.00000 0.00000 0.00000 + C 3.51651 1.77893 1.73140 0.01034 -0.00054 0.03900 530.40885 36.54211 351.43709 0.00202 0.00000 0.00000 0.00000 + C 4.41808 2.67140 2.67936 -0.01753 0.02078 -0.02668 520.90945 -971.08772 193.06967 -0.00388 0.00000 0.00000 0.00000 + C 3.49379 0.06420 -0.05092 0.01809 -0.04740 0.03085 487.09191 54.45701 -714.66199 0.00431 0.00000 0.00000 0.00000 + C 4.36289 0.88165 0.87880 0.04775 0.01744 -0.02657 427.05495 257.23353 151.95589 0.00028 0.00000 0.00000 0.00000 +16 +time= 511.000 (fs) Energy= -92.34118 (Hartree) Temperature= 335.759 (Given Temp.= 662.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02722 3.56456 3.55293 0.00257 -0.01453 0.01784 770.32375 85.35123 203.96073 -0.00229 0.00000 0.00000 0.00000 + C 0.94816 4.43644 4.44293 -0.03174 -0.00474 0.01824 179.41945 80.89606 -535.63841 -0.00102 0.00000 0.00000 0.00000 + C 0.06437 1.77382 1.80039 0.00455 -0.01500 0.01449 -873.87036 -489.45179 620.69303 0.00098 0.00000 0.00000 0.00000 + C 0.95622 2.63550 2.74831 -0.02767 0.03477 -0.05226 192.59048 -268.07768 -424.71449 0.00162 0.00000 0.00000 0.00000 + C 1.79897 -0.03872 1.79140 0.02360 -0.01338 -0.00138 -505.23325 218.50943 107.35282 0.00195 0.00000 0.00000 0.00000 + C 2.68891 0.86274 2.64946 -0.01498 0.01216 -0.00078 234.29545 -365.94530 619.89796 0.00149 0.00000 0.00000 0.00000 + C 1.81222 1.76308 3.56353 0.01982 -0.03281 0.04590 -712.53905 488.43208 179.56945 0.00542 0.00000 0.00000 0.00000 + C 2.76777 2.62670 4.49038 -0.05597 0.04234 -0.04391 -527.73081 -443.39295 -295.12041 -0.00387 0.00000 0.00000 0.00000 + C 1.73721 1.81458 0.01378 0.01765 -0.00614 -0.00974 595.40953 95.47880 -357.96432 0.00260 0.00000 0.00000 0.00000 + C 2.64070 2.68419 0.88832 0.00742 0.01973 -0.00761 -390.90378 478.33382 -817.95422 -0.00124 0.00000 0.00000 0.00000 + C 1.74872 3.57392 1.78158 -0.01178 -0.00974 0.00616 32.52361 -26.40382 310.36843 -0.00404 0.00000 0.00000 0.00000 + C 2.59679 4.51347 2.63786 0.02861 -0.00789 -0.00011 -1140.78557 791.43721 339.63540 -0.00410 0.00000 0.00000 0.00000 + C 3.52208 1.77926 1.73640 0.00358 -0.00229 0.03316 556.91949 33.03813 500.03494 0.00204 0.00000 0.00000 0.00000 + C 4.42242 2.66282 2.68014 -0.01986 0.02937 -0.02993 434.13778 -858.26950 78.70871 -0.00252 0.00000 0.00000 0.00000 + C 3.49925 0.06279 -0.05660 0.01262 -0.04598 0.03591 546.45022 -140.47287 -568.09647 0.00202 0.00000 0.00000 0.00000 + C 4.36898 0.88485 0.87919 0.04188 0.01489 -0.02570 608.99305 320.53715 39.26685 0.00097 0.00000 0.00000 0.00000 +16 +time= 512.000 (fs) Energy= -92.34206 (Hartree) Temperature= 327.806 (Given Temp.= 662.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03481 3.56480 3.55564 -0.00257 -0.01489 0.01140 759.39169 23.53592 270.95540 -0.00114 0.00000 0.00000 0.00000 + C 0.94861 4.43704 4.43846 -0.03105 -0.00476 0.02614 44.97670 59.14391 -446.48401 -0.00229 0.00000 0.00000 0.00000 + C 0.05606 1.76845 1.80701 0.00474 -0.00830 0.00333 -831.18312 -537.22589 662.51015 0.00095 0.00000 0.00000 0.00000 + C 0.95696 2.63431 2.74204 -0.03114 0.03363 -0.04540 74.34664 -119.08511 -626.10677 0.00119 0.00000 0.00000 0.00000 + C 1.79502 -0.03714 1.79239 0.02759 -0.01613 -0.00397 -395.07602 157.71097 98.68628 0.00170 0.00000 0.00000 0.00000 + C 2.69058 0.85967 2.65546 -0.01510 0.01551 -0.00193 166.66824 -306.42254 599.45623 0.00084 0.00000 0.00000 0.00000 + C 1.80610 1.76649 3.56715 0.02586 -0.03575 0.04135 -612.04783 340.91714 361.68151 0.00615 0.00000 0.00000 0.00000 + C 2.76036 2.62411 4.48572 -0.05014 0.04459 -0.03727 -741.36875 -258.67898 -466.03195 -0.00188 0.00000 0.00000 0.00000 + C 1.74371 1.81525 0.00990 0.00849 -0.00391 -0.00617 650.78120 67.61845 -387.81161 0.00400 0.00000 0.00000 0.00000 + C 2.63720 2.68965 0.88006 0.01853 0.01559 0.00416 -349.90548 545.31683 -826.39142 -0.00288 0.00000 0.00000 0.00000 + C 1.74856 3.57327 1.78484 -0.01346 -0.00600 -0.00155 -16.49163 -65.57736 326.78915 -0.00370 0.00000 0.00000 0.00000 + C 2.58686 4.52084 2.64115 0.04008 -0.02003 -0.00033 -992.58784 737.13205 329.71804 -0.00531 0.00000 0.00000 0.00000 + C 3.52764 1.77948 1.74261 -0.00286 -0.00338 0.02548 555.98830 22.60513 621.28431 0.00212 0.00000 0.00000 0.00000 + C 4.42583 2.65567 2.67969 -0.02046 0.03560 -0.03095 341.04276 -714.91858 -45.56252 -0.00124 0.00000 0.00000 0.00000 + C 3.50508 0.05955 -0.06066 0.00683 -0.04220 0.03857 582.68060 -324.24731 -406.01840 -0.00024 0.00000 0.00000 0.00000 + C 4.37661 0.88857 0.87853 0.03467 0.01108 -0.02223 762.78455 372.17538 -66.67441 0.00172 0.00000 0.00000 0.00000 +16 +time= 513.000 (fs) Energy= -92.34297 (Hartree) Temperature= 322.611 (Given Temp.= 662.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04210 3.56442 3.55875 -0.00817 -0.01412 0.00428 729.03500 -38.00032 310.21432 0.00004 0.00000 0.00000 0.00000 + C 0.94778 4.43742 4.43518 -0.02847 -0.00479 0.03283 -82.91175 38.02424 -328.29698 -0.00318 0.00000 0.00000 0.00000 + C 0.04816 1.76288 1.81360 0.00378 -0.00040 -0.00852 -790.09369 -557.21777 658.61281 0.00061 0.00000 0.00000 0.00000 + C 0.95642 2.63452 2.73409 -0.03246 0.02969 -0.03575 -54.65668 21.08716 -795.15710 0.00087 0.00000 0.00000 0.00000 + C 1.79230 -0.03626 1.79318 0.02916 -0.01684 -0.00707 -272.16168 87.61718 79.74990 0.00120 0.00000 0.00000 0.00000 + C 2.69158 0.85732 2.66122 -0.01366 0.01720 -0.00194 100.69743 -235.27854 575.73270 0.00012 0.00000 0.00000 0.00000 + C 1.80120 1.76835 3.57236 0.02928 -0.03515 0.03302 -490.52135 185.96543 520.78395 0.00616 0.00000 0.00000 0.00000 + C 2.75109 2.62341 4.47966 -0.04190 0.04379 -0.02830 -926.58229 -70.14692 -606.06659 0.00023 0.00000 0.00000 0.00000 + C 1.75040 1.81575 0.00587 -0.00136 -0.00113 -0.00249 668.41773 49.74742 -402.98819 0.00537 0.00000 0.00000 0.00000 + C 2.63455 2.69559 0.87218 0.02799 0.01057 0.01534 -265.13458 594.49658 -787.97132 -0.00445 0.00000 0.00000 0.00000 + C 1.74785 3.57238 1.78796 -0.01390 -0.00129 -0.00969 -71.00074 -88.52648 311.75028 -0.00308 0.00000 0.00000 0.00000 + C 2.57883 4.52720 2.64435 0.04998 -0.03224 -0.00019 -803.09912 635.94162 319.59979 -0.00622 0.00000 0.00000 0.00000 + C 3.53294 1.77956 1.74970 -0.00864 -0.00390 0.01649 529.77451 8.06245 708.84600 0.00222 0.00000 0.00000 0.00000 + C 4.42832 2.65016 2.67798 -0.01947 0.03931 -0.02978 248.61928 -551.10684 -170.81482 0.00004 0.00000 0.00000 0.00000 + C 3.51103 0.05467 -0.06304 0.00113 -0.03648 0.03907 595.30379 -488.13421 -238.18203 -0.00241 0.00000 0.00000 0.00000 + C 4.38545 0.89265 0.87697 0.02633 0.00609 -0.01654 884.31415 407.46901 -155.81273 0.00249 0.00000 0.00000 0.00000 +16 +time= 514.000 (fs) Energy= -92.34374 (Hartree) Temperature= 317.964 (Given Temp.= 661.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04888 3.56347 3.56194 -0.01380 -0.01232 -0.00287 677.87337 -94.81572 319.86997 0.00120 0.00000 0.00000 0.00000 + C 0.94581 4.43759 4.43331 -0.02443 -0.00468 0.03788 -197.04865 17.46674 -186.33844 -0.00371 0.00000 0.00000 0.00000 + C 0.04061 1.75743 1.81967 0.00220 0.00791 -0.02011 -755.15976 -545.21648 607.42728 0.00007 0.00000 0.00000 0.00000 + C 0.95456 2.63593 2.72487 -0.03193 0.02346 -0.02417 -185.78716 141.73250 -921.81865 0.00065 0.00000 0.00000 0.00000 + C 1.79083 -0.03610 1.79367 0.02848 -0.01555 -0.01033 -146.29218 16.61845 48.72974 0.00051 0.00000 0.00000 0.00000 + C 2.69201 0.85573 2.66675 -0.01096 0.01740 -0.00107 42.52913 -159.34466 553.48604 -0.00068 0.00000 0.00000 0.00000 + C 1.79761 1.76872 3.57879 0.03027 -0.03152 0.02145 -358.79427 37.76445 642.61943 0.00555 0.00000 0.00000 0.00000 + C 2.74034 2.62451 4.47259 -0.03187 0.04048 -0.01769 -1074.83326 110.31781 -706.92346 0.00229 0.00000 0.00000 0.00000 + C 1.75686 1.81619 0.00183 -0.01094 0.00193 0.00117 646.54565 43.85319 -403.43560 0.00648 0.00000 0.00000 0.00000 + C 2.63311 2.70182 0.86512 0.03512 0.00483 0.02526 -144.23327 622.96994 -706.14434 -0.00584 0.00000 0.00000 0.00000 + C 1.74659 3.57146 1.79061 -0.01290 0.00403 -0.01761 -125.91815 -91.70965 264.31034 -0.00232 0.00000 0.00000 0.00000 + C 2.57304 4.53208 2.64746 0.05768 -0.04360 0.00021 -579.16570 488.57927 310.76305 -0.00671 0.00000 0.00000 0.00000 + C 3.53775 1.77948 1.75729 -0.01344 -0.00381 0.00682 481.58441 -8.15262 758.57503 0.00232 0.00000 0.00000 0.00000 + C 4.42995 2.64639 2.67509 -0.01712 0.04057 -0.02665 163.10623 -377.12647 -288.43157 0.00129 0.00000 0.00000 0.00000 + C 3.51689 0.04842 -0.06377 -0.00408 -0.02928 0.03764 585.37987 -625.18659 -72.96220 -0.00436 0.00000 0.00000 0.00000 + C 4.39515 0.89687 0.87477 0.01715 0.00024 -0.00913 970.21374 422.24983 -219.72661 0.00325 0.00000 0.00000 0.00000 +16 +time= 515.000 (fs) Energy= -92.34422 (Hartree) Temperature= 311.644 (Given Temp.= 661.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05494 3.56204 3.56495 -0.01912 -0.00970 -0.00936 606.05784 -143.01840 300.58220 0.00228 0.00000 0.00000 0.00000 + C 0.94289 4.43757 4.43304 -0.01947 -0.00431 0.04091 -292.21580 -2.08636 -27.46372 -0.00394 0.00000 0.00000 0.00000 + C 0.03332 1.75242 1.82478 0.00057 0.01583 -0.03056 -728.67180 -500.38184 511.09999 -0.00049 0.00000 0.00000 0.00000 + C 0.95144 2.63828 2.71488 -0.02989 0.01571 -0.01179 -311.89064 234.35338 -999.63651 0.00050 0.00000 0.00000 0.00000 + C 1.79057 -0.03657 1.79372 0.02579 -0.01238 -0.01328 -26.37421 -47.32726 5.19801 -0.00028 0.00000 0.00000 0.00000 + C 2.69198 0.85488 2.67211 -0.00735 0.01621 0.00021 -3.10531 -84.60000 536.20841 -0.00159 0.00000 0.00000 0.00000 + C 1.79534 1.76780 3.58594 0.02923 -0.02550 0.00763 -226.70245 -91.96352 715.32498 0.00456 0.00000 0.00000 0.00000 + C 2.72854 2.62724 4.46496 -0.02076 0.03510 -0.00641 -1180.28396 273.20076 -763.20373 0.00412 0.00000 0.00000 0.00000 + C 1.76273 1.81669 -0.00206 -0.01936 0.00487 0.00473 587.11779 50.70177 -389.59016 0.00717 0.00000 0.00000 0.00000 + C 2.63313 2.70811 0.85925 0.03954 -0.00136 0.03338 2.76145 628.38709 -586.88551 -0.00692 0.00000 0.00000 0.00000 + C 1.74483 3.57073 1.79247 -0.01046 0.00946 -0.02461 -175.61120 -73.14111 186.05339 -0.00153 0.00000 0.00000 0.00000 + C 2.56974 4.53507 2.65050 0.06265 -0.05331 0.00083 -329.96072 299.12648 304.28552 -0.00676 0.00000 0.00000 0.00000 + C 3.54191 1.77925 1.76498 -0.01720 -0.00313 -0.00284 415.73098 -23.56375 768.84515 0.00243 0.00000 0.00000 0.00000 + C 4.43084 2.64436 2.67119 -0.01373 0.03952 -0.02193 89.53340 -202.66602 -390.94741 0.00249 0.00000 0.00000 0.00000 + C 3.52244 0.04111 -0.06295 -0.00856 -0.02102 0.03461 555.41421 -730.54010 82.33180 -0.00598 0.00000 0.00000 0.00000 + C 4.40534 0.90101 0.87225 0.00734 -0.00619 -0.00064 1018.20040 413.51888 -252.20240 0.00394 0.00000 0.00000 0.00000 +16 +time= 516.000 (fs) Energy= -92.34446 (Hartree) Temperature= 302.894 (Given Temp.= 661.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06009 3.56024 3.56751 -0.02365 -0.00646 -0.01464 515.12160 -179.60094 255.66697 0.00327 0.00000 0.00000 0.00000 + C 0.93924 4.43737 4.43444 -0.01411 -0.00354 0.04168 -365.41746 -19.61567 140.22375 -0.00396 0.00000 0.00000 0.00000 + C 0.02622 1.74817 1.82853 -0.00076 0.02271 -0.03910 -710.59892 -424.89676 374.96739 -0.00089 0.00000 0.00000 0.00000 + C 0.94717 2.64121 2.70461 -0.02693 0.00746 0.00018 -427.31278 293.67483 -1026.77572 0.00030 0.00000 0.00000 0.00000 + C 1.79137 -0.03754 1.79323 0.02142 -0.00764 -0.01544 79.87966 -96.91685 -49.45682 -0.00108 0.00000 0.00000 0.00000 + C 2.69165 0.85472 2.67737 -0.00332 0.01395 0.00144 -32.92629 -16.43020 525.40129 -0.00260 0.00000 0.00000 0.00000 + C 1.79432 1.76586 3.59325 0.02662 -0.01794 -0.00724 -102.11050 -194.27923 731.06259 0.00348 0.00000 0.00000 0.00000 + C 2.71614 2.63135 4.45723 -0.00925 0.02822 0.00465 -1239.86319 411.02291 -773.38564 0.00554 0.00000 0.00000 0.00000 + C 1.76769 1.81739 -0.00568 -0.02578 0.00715 0.00791 495.61437 69.57431 -362.16269 0.00738 0.00000 0.00000 0.00000 + C 2.63478 2.71420 0.85487 0.04104 -0.00771 0.03936 164.64266 609.49171 -438.04662 -0.00766 0.00000 0.00000 0.00000 + C 1.74269 3.57040 1.79328 -0.00663 0.01446 -0.03015 -214.45634 -32.85587 81.19154 -0.00078 0.00000 0.00000 0.00000 + C 2.56908 4.53582 2.65351 0.06458 -0.06055 0.00167 -66.45190 74.74453 300.96606 -0.00642 0.00000 0.00000 0.00000 + C 3.54528 1.77889 1.77238 -0.01974 -0.00194 -0.01189 336.73016 -35.81563 740.62539 0.00255 0.00000 0.00000 0.00000 + C 4.43116 2.64400 2.66646 -0.00976 0.03644 -0.01612 31.66959 -36.63031 -472.54124 0.00359 0.00000 0.00000 0.00000 + C 3.52753 0.03310 -0.06073 -0.01199 -0.01222 0.03029 508.77029 -800.91303 221.93005 -0.00722 0.00000 0.00000 0.00000 + C 4.41560 0.90480 0.86975 -0.00262 -0.01281 0.00808 1026.70905 379.44619 -249.66629 0.00452 0.00000 0.00000 0.00000 +16 +time= 517.000 (fs) Energy= -92.34463 (Hartree) Temperature= 293.269 (Given Temp.= 660.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06417 3.55822 3.56941 -0.02708 -0.00280 -0.01822 408.41776 -202.42639 190.53227 0.00416 0.00000 0.00000 0.00000 + C 0.93508 4.43704 4.43752 -0.00876 -0.00230 0.03999 -415.79337 -33.63546 307.94269 -0.00379 0.00000 0.00000 0.00000 + C 0.01922 1.74494 1.83060 -0.00159 0.02801 -0.04519 -699.53325 -323.47551 207.36177 -0.00111 0.00000 0.00000 0.00000 + C 0.94188 2.64440 2.69455 -0.02329 -0.00055 0.01063 -528.93899 318.57033 -1006.05965 -0.00002 0.00000 0.00000 0.00000 + C 1.79303 -0.03880 1.79211 0.01580 -0.00168 -0.01638 166.21707 -126.17173 -111.86899 -0.00180 0.00000 0.00000 0.00000 + C 2.69119 0.85513 2.68257 0.00077 0.01090 0.00226 -45.66829 41.11612 520.80181 -0.00364 0.00000 0.00000 0.00000 + C 1.79441 1.76322 3.60012 0.02278 -0.00971 -0.02181 9.11401 -263.80131 686.90085 0.00254 0.00000 0.00000 0.00000 + C 2.70361 2.63654 4.44983 0.00202 0.02028 0.01474 -1253.15597 518.60510 -739.33285 0.00649 0.00000 0.00000 0.00000 + C 1.77150 1.81837 -0.00891 -0.02965 0.00843 0.01069 380.56635 97.59667 -322.84861 0.00706 0.00000 0.00000 0.00000 + C 2.63808 2.71986 0.85218 0.03964 -0.01404 0.04294 329.63042 566.06986 -268.49658 -0.00806 0.00000 0.00000 0.00000 + C 1.74032 3.57068 1.79284 -0.00162 0.01843 -0.03362 -237.15208 27.09887 -43.99791 -0.00017 0.00000 0.00000 0.00000 + C 2.57107 4.53408 2.65653 0.06339 -0.06471 0.00272 199.47059 -174.50370 301.71688 -0.00571 0.00000 0.00000 0.00000 + C 3.54777 1.77846 1.77915 -0.02106 -0.00030 -0.01980 249.51714 -42.96407 677.22029 0.00263 0.00000 0.00000 0.00000 + C 4.43107 2.64513 2.66117 -0.00557 0.03176 -0.00973 -8.68194 113.37640 -529.42388 0.00457 0.00000 0.00000 0.00000 + C 3.53203 0.02475 -0.05731 -0.01423 -0.00336 0.02507 449.93436 -835.12843 341.40675 -0.00813 0.00000 0.00000 0.00000 + C 4.42556 0.90800 0.86763 -0.01230 -0.01894 0.01627 996.05618 319.67326 -211.85485 0.00499 0.00000 0.00000 0.00000 +16 +time= 518.000 (fs) Energy= -92.34501 (Hartree) Temperature= 285.977 (Given Temp.= 660.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06708 3.55612 3.57053 -0.02913 0.00091 -0.01970 290.32648 -210.13468 112.32420 0.00496 0.00000 0.00000 0.00000 + C 0.93064 4.43661 4.44218 -0.00384 -0.00059 0.03578 -444.03063 -42.32689 466.15819 -0.00347 0.00000 0.00000 0.00000 + C 0.01229 1.74291 1.83079 -0.00190 0.03137 -0.04838 -693.31780 -202.75785 18.35288 -0.00114 0.00000 0.00000 0.00000 + C 0.93573 2.64751 2.68510 -0.01927 -0.00746 0.01868 -614.71166 310.75414 -944.63993 -0.00045 0.00000 0.00000 0.00000 + C 1.79531 -0.04011 1.79034 0.00936 0.00506 -0.01579 228.16118 -130.63633 -177.12191 -0.00236 0.00000 0.00000 0.00000 + C 2.69078 0.85598 2.68778 0.00451 0.00752 0.00225 -41.49578 85.20867 520.58540 -0.00467 0.00000 0.00000 0.00000 + C 1.79544 1.76024 3.60597 0.01800 -0.00162 -0.03488 102.47113 -298.71772 585.09359 0.00183 0.00000 0.00000 0.00000 + C 2.69139 2.64247 4.44318 0.01252 0.01172 0.02305 -1222.23467 592.56178 -665.85921 0.00694 0.00000 0.00000 0.00000 + C 1.77402 1.81967 -0.01165 -0.03068 0.00839 0.01296 252.45237 130.55261 -273.40853 0.00623 0.00000 0.00000 0.00000 + C 2.64294 2.72485 0.85130 0.03558 -0.01995 0.04402 486.33392 498.54123 -87.87481 -0.00813 0.00000 0.00000 0.00000 + C 1.73792 3.57170 1.79103 0.00428 0.02076 -0.03457 -239.33505 102.28639 -181.12829 0.00024 0.00000 0.00000 0.00000 + C 2.57563 4.52971 2.65960 0.05908 -0.06529 0.00381 455.81390 -436.38141 307.30403 -0.00461 0.00000 0.00000 0.00000 + C 3.54936 1.77803 1.78499 -0.02117 0.00162 -0.02608 158.94739 -43.25867 583.81397 0.00266 0.00000 0.00000 0.00000 + C 4.43076 2.64755 2.65557 -0.00162 0.02588 -0.00328 -31.13752 241.61947 -559.94998 0.00541 0.00000 0.00000 0.00000 + C 3.53587 0.01641 -0.05293 -0.01523 0.00515 0.01936 383.74462 -833.78103 437.89854 -0.00879 0.00000 0.00000 0.00000 + C 4.43484 0.91036 0.86622 -0.02115 -0.02408 0.02309 928.01211 236.47030 -141.54814 0.00536 0.00000 0.00000 0.00000 +16 +time= 519.000 (fs) Energy= -92.34585 (Hartree) Temperature= 284.514 (Given Temp.= 660.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06874 3.55409 3.57083 -0.02971 0.00445 -0.01897 166.33278 -202.87001 29.63590 0.00567 0.00000 0.00000 0.00000 + C 0.92612 4.43618 4.44824 0.00040 0.00163 0.02920 -452.45542 -43.90846 605.28181 -0.00303 0.00000 0.00000 0.00000 + C 0.00539 1.74221 1.82898 -0.00168 0.03265 -0.04851 -689.72829 -70.66472 -180.44865 -0.00106 0.00000 0.00000 0.00000 + C 0.92889 2.65026 2.67658 -0.01496 -0.01281 0.02377 -683.65529 275.29163 -852.86041 -0.00097 0.00000 0.00000 0.00000 + C 1.79794 -0.04118 1.78795 0.00258 0.01200 -0.01351 263.02888 -107.62527 -239.11444 -0.00272 0.00000 0.00000 0.00000 + C 2.69056 0.85713 2.69299 0.00760 0.00411 0.00118 -22.17509 114.83347 521.33430 -0.00563 0.00000 0.00000 0.00000 + C 1.79719 1.75723 3.61029 0.01243 0.00567 -0.04530 174.82187 -300.38026 432.51403 0.00127 0.00000 0.00000 0.00000 + C 2.67988 2.64878 4.43757 0.02170 0.00292 0.02908 -1150.99517 631.22560 -560.65136 0.00701 0.00000 0.00000 0.00000 + C 1.77525 1.82130 -0.01381 -0.02887 0.00685 0.01478 122.71690 162.99932 -215.92343 0.00496 0.00000 0.00000 0.00000 + C 2.64918 2.72894 0.85224 0.02916 -0.02519 0.04264 624.57515 408.82257 94.00018 -0.00790 0.00000 0.00000 0.00000 + C 1.73574 3.57356 1.78783 0.01066 0.02097 -0.03266 -217.73743 185.91504 -320.06959 0.00047 0.00000 0.00000 0.00000 + C 2.58254 4.52274 2.66278 0.05191 -0.06212 0.00469 690.92173 -696.93127 317.89580 -0.00318 0.00000 0.00000 0.00000 + C 3.55006 1.77767 1.78967 -0.02005 0.00360 -0.03043 69.73850 -35.73619 467.34970 0.00263 0.00000 0.00000 0.00000 + C 4.43039 2.65099 2.64992 0.00185 0.01921 0.00285 -37.09880 343.99721 -564.46188 0.00610 0.00000 0.00000 0.00000 + C 3.53902 0.00842 -0.04783 -0.01497 0.01281 0.01353 315.26650 -799.04495 510.15070 -0.00929 0.00000 0.00000 0.00000 + C 4.44311 0.91170 0.86577 -0.02874 -0.02752 0.02779 826.44317 134.07629 -44.63267 0.00565 0.00000 0.00000 0.00000 +16 +time= 520.000 (fs) Energy= -92.34722 (Hartree) Temperature= 290.786 (Given Temp.= 659.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06916 3.55227 3.57034 -0.02877 0.00745 -0.01611 42.16678 -181.50173 -48.69049 0.00631 0.00000 0.00000 0.00000 + C 0.92167 4.43581 4.45540 0.00382 0.00436 0.02057 -444.12767 -36.37734 716.40833 -0.00248 0.00000 0.00000 0.00000 + C -0.00147 1.74285 1.82521 -0.00106 0.03178 -0.04554 -686.55277 64.58229 -377.01013 -0.00093 0.00000 0.00000 0.00000 + C 0.92154 2.65245 2.66914 -0.01049 -0.01623 0.02577 -735.05186 218.95345 -743.05481 -0.00157 0.00000 0.00000 0.00000 + C 1.80064 -0.04175 1.78504 -0.00406 0.01864 -0.00962 270.02669 -56.61599 -291.17498 -0.00285 0.00000 0.00000 0.00000 + C 2.69065 0.85843 2.69818 0.00980 0.00105 -0.00102 9.49960 130.24135 518.64490 -0.00645 0.00000 0.00000 0.00000 + C 1.79942 1.75451 3.61270 0.00616 0.01166 -0.05236 223.51563 -272.59832 240.31378 0.00080 0.00000 0.00000 0.00000 + C 2.66943 2.65512 4.43324 0.02935 -0.00567 0.03248 -1045.19405 634.33314 -433.25180 0.00677 0.00000 0.00000 0.00000 + C 1.77527 1.82319 -0.01533 -0.02456 0.00392 0.01624 2.62725 188.98123 -152.18146 0.00342 0.00000 0.00000 0.00000 + C 2.65654 2.73193 0.85492 0.02093 -0.02931 0.03882 735.46805 299.73885 267.62592 -0.00741 0.00000 0.00000 0.00000 + C 1.73404 3.57625 1.78333 0.01715 0.01874 -0.02782 -170.68185 269.52671 -449.54382 0.00059 0.00000 0.00000 0.00000 + C 2.59148 4.51333 2.66610 0.04242 -0.05516 0.00505 894.24959 -941.69687 332.56117 -0.00155 0.00000 0.00000 0.00000 + C 3.54993 1.77747 1.79302 -0.01772 0.00542 -0.03258 -13.37502 -20.23371 335.68718 0.00253 0.00000 0.00000 0.00000 + C 4.43010 2.65517 2.64447 0.00459 0.01226 0.00830 -28.78933 418.09578 -544.69497 0.00661 0.00000 0.00000 0.00000 + C 3.54151 0.00107 -0.04225 -0.01350 0.01922 0.00796 249.47535 -734.79404 558.31298 -0.00965 0.00000 0.00000 0.00000 + C 4.45007 0.91190 0.86647 -0.03457 -0.02880 0.02982 696.74360 19.36519 70.04819 0.00583 0.00000 0.00000 0.00000 +16 +time= 521.000 (fs) Energy= -92.34892 (Hartree) Temperature= 303.927 (Given Temp.= 659.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06840 3.55079 3.56920 -0.02644 0.00968 -0.01144 -76.44564 -148.42592 -114.26133 0.00693 0.00000 0.00000 0.00000 + C 0.91745 4.43563 4.46332 0.00629 0.00752 0.01025 -422.69960 -17.82169 791.88270 -0.00190 0.00000 0.00000 0.00000 + C -0.00830 1.74480 1.81962 -0.00005 0.02882 -0.03965 -682.11625 194.49985 -559.31154 -0.00079 0.00000 0.00000 0.00000 + C 0.91386 2.65395 2.66287 -0.00581 -0.01766 0.02494 -768.71587 149.65802 -627.79163 -0.00220 0.00000 0.00000 0.00000 + C 1.80314 -0.04154 1.78177 -0.01011 0.02440 -0.00427 250.07992 20.85311 -327.00425 -0.00273 0.00000 0.00000 0.00000 + C 2.69115 0.85976 2.70326 0.01097 -0.00133 -0.00444 49.78998 133.08910 507.89614 -0.00714 0.00000 0.00000 0.00000 + C 1.80188 1.75229 3.61292 -0.00066 0.01607 -0.05562 246.13754 -221.06437 22.15432 0.00042 0.00000 0.00000 0.00000 + C 2.66032 2.66115 4.43029 0.03514 -0.01356 0.03320 -911.28032 603.20631 -294.32008 0.00627 0.00000 0.00000 0.00000 + C 1.77429 1.82522 -0.01616 -0.01828 -0.00026 0.01744 -98.15886 202.86580 -83.53047 0.00185 0.00000 0.00000 0.00000 + C 2.66466 2.73369 0.85916 0.01138 -0.03205 0.03283 812.27014 175.70693 423.75461 -0.00673 0.00000 0.00000 0.00000 + C 1.73306 3.57969 1.77775 0.02333 0.01396 -0.02016 -97.92830 343.26501 -558.12451 0.00066 0.00000 0.00000 0.00000 + C 2.60206 4.50176 2.66959 0.03115 -0.04477 0.00447 1057.35465 -1156.23241 349.10064 0.00008 0.00000 0.00000 0.00000 + C 3.54907 1.77749 1.79500 -0.01434 0.00680 -0.03251 -85.89213 2.47145 197.58554 0.00238 0.00000 0.00000 0.00000 + C 4.43001 2.65980 2.63944 0.00660 0.00542 0.01295 -9.43481 463.35373 -503.67989 0.00685 0.00000 0.00000 0.00000 + C 3.54342 -0.00539 -0.03641 -0.01099 0.02393 0.00306 191.00156 -646.37951 583.97437 -0.00981 0.00000 0.00000 0.00000 + C 4.45554 0.91091 0.86839 -0.03841 -0.02763 0.02882 546.03799 -99.04541 191.67537 0.00587 0.00000 0.00000 0.00000 +16 +time= 522.000 (fs) Energy= -92.35059 (Hartree) Temperature= 320.002 (Given Temp.= 659.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06656 3.54972 3.56760 -0.02292 0.01090 -0.00538 -184.27447 -106.82095 -160.03411 0.00749 0.00000 0.00000 0.00000 + C 0.91353 4.43577 4.47157 0.00784 0.01101 -0.00114 -392.15558 13.46003 825.36340 -0.00135 0.00000 0.00000 0.00000 + C -0.01504 1.74791 1.81246 0.00141 0.02406 -0.03129 -674.78832 311.04742 -716.17825 -0.00059 0.00000 0.00000 0.00000 + C 0.90602 2.65470 2.65768 -0.00115 -0.01715 0.02179 -784.10775 75.57029 -518.31668 -0.00283 0.00000 0.00000 0.00000 + C 1.80520 -0.04033 1.77836 -0.01513 0.02885 0.00208 205.84974 121.13775 -340.92597 -0.00236 0.00000 0.00000 0.00000 + C 2.69209 0.86103 2.70810 0.01104 -0.00285 -0.00881 94.41662 126.34499 484.11984 -0.00765 0.00000 0.00000 0.00000 + C 1.80429 1.75077 3.61085 -0.00782 0.01881 -0.05512 240.78401 -152.41173 -206.76401 0.00015 0.00000 0.00000 0.00000 + C 2.65275 2.66656 4.42875 0.03891 -0.02029 0.03126 -756.72337 540.99382 -154.54050 0.00544 0.00000 0.00000 0.00000 + C 1.77257 1.82722 -0.01627 -0.01073 -0.00527 0.01846 -172.19800 199.73393 -10.85611 0.00044 0.00000 0.00000 0.00000 + C 2.67316 2.73411 0.86470 0.00103 -0.03317 0.02493 850.22158 42.16504 554.12125 -0.00594 0.00000 0.00000 0.00000 + C 1.73305 3.58366 1.77140 0.02882 0.00681 -0.01022 -0.88042 397.07415 -634.85626 0.00078 0.00000 0.00000 0.00000 + C 2.61379 4.48849 2.67323 0.01866 -0.03151 0.00276 1173.92439 -1327.47607 363.68735 0.00150 0.00000 0.00000 0.00000 + C 3.54763 1.77780 1.79562 -0.01006 0.00753 -0.03022 -143.86626 30.57294 61.77521 0.00215 0.00000 0.00000 0.00000 + C 4.43019 2.66461 2.63499 0.00784 -0.00088 0.01670 17.86172 480.72642 -444.87978 0.00674 0.00000 0.00000 0.00000 + C 3.54486 -0.01080 -0.03051 -0.00757 0.02674 -0.00089 143.76332 -540.71406 590.18992 -0.00969 0.00000 0.00000 0.00000 + C 4.45936 0.90879 0.87147 -0.04026 -0.02400 0.02481 382.17279 -211.40396 308.09468 0.00573 0.00000 0.00000 0.00000 +16 +time= 523.000 (fs) Energy= -92.35175 (Hartree) Temperature= 333.217 (Given Temp.= 658.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06379 3.54911 3.56580 -0.01846 0.01096 0.00153 -276.86280 -60.86877 -180.61825 0.00798 0.00000 0.00000 0.00000 + C 0.90996 4.43636 4.47970 0.00851 0.01461 -0.01295 -356.20111 58.75642 813.01516 -0.00088 0.00000 0.00000 0.00000 + C -0.02167 1.75198 1.80408 0.00336 0.01773 -0.02095 -662.64835 407.24182 -838.15107 -0.00040 0.00000 0.00000 0.00000 + C 0.89820 2.65475 2.65345 0.00346 -0.01493 0.01698 -781.47442 4.37904 -423.72850 -0.00338 0.00000 0.00000 0.00000 + C 1.80662 -0.03794 1.77507 -0.01879 0.03153 0.00891 141.67892 238.83645 -329.09259 -0.00188 0.00000 0.00000 0.00000 + C 2.69348 0.86216 2.71253 0.00998 -0.00337 -0.01395 138.99377 113.52561 443.41867 -0.00799 0.00000 0.00000 0.00000 + C 1.80635 1.75004 3.60654 -0.01492 0.01997 -0.05111 206.38464 -73.45869 -431.60135 0.00003 0.00000 0.00000 0.00000 + C 2.64685 2.67109 4.42850 0.04049 -0.02538 0.02695 -589.50893 452.54393 -24.39668 0.00437 0.00000 0.00000 0.00000 + C 1.77042 1.82898 -0.01562 -0.00270 -0.01071 0.01930 -214.72246 176.27505 65.28597 -0.00076 0.00000 0.00000 0.00000 + C 2.68163 2.73317 0.87121 -0.00949 -0.03259 0.01553 846.53099 -94.60891 651.59704 -0.00505 0.00000 0.00000 0.00000 + C 1.73423 3.58787 1.76469 0.03327 -0.00214 0.00135 117.77353 421.49133 -670.89631 0.00098 0.00000 0.00000 0.00000 + C 2.62619 4.47404 2.67695 0.00560 -0.01622 -0.00010 1239.75680 -1444.62851 371.71758 0.00265 0.00000 0.00000 0.00000 + C 3.54579 1.77841 1.79499 -0.00502 0.00742 -0.02599 -183.90639 61.36873 -63.10137 0.00179 0.00000 0.00000 0.00000 + C 4.43069 2.66933 2.63127 0.00838 -0.00632 0.01957 49.96824 472.71359 -371.93131 0.00639 0.00000 0.00000 0.00000 + C 3.54597 -0.01505 -0.02470 -0.00351 0.02740 -0.00364 111.27516 -425.49734 581.09608 -0.00925 0.00000 0.00000 0.00000 + C 4.46149 0.90571 0.87555 -0.04007 -0.01816 0.01813 212.96241 -308.06974 407.38693 0.00540 0.00000 0.00000 0.00000 +16 +time= 524.000 (fs) Energy= -92.35203 (Hartree) Temperature= 337.922 (Given Temp.= 658.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06028 3.54896 3.56407 -0.01332 0.00991 0.00860 -350.76209 -15.20532 -172.78712 0.00834 0.00000 0.00000 0.00000 + C 0.90678 4.43754 4.48724 0.00836 0.01816 -0.02441 -318.38788 118.51264 753.45888 -0.00047 0.00000 0.00000 0.00000 + C -0.02811 1.75675 1.79490 0.00584 0.01034 -0.00938 -643.66225 477.15549 -917.78552 -0.00030 0.00000 0.00000 0.00000 + C 0.89059 2.65417 2.64994 0.00787 -0.01140 0.01136 -761.15897 -57.10896 -350.38846 -0.00381 0.00000 0.00000 0.00000 + C 1.80725 -0.03427 1.77217 -0.02086 0.03221 0.01557 63.15540 366.88780 -289.73058 -0.00148 0.00000 0.00000 0.00000 + C 2.69527 0.86315 2.71636 0.00781 -0.00289 -0.01939 178.97515 98.79749 382.60717 -0.00815 0.00000 0.00000 0.00000 + C 1.80779 1.75013 3.60015 -0.02147 0.01973 -0.04425 143.30545 9.42666 -638.60053 0.00001 0.00000 0.00000 0.00000 + C 2.64267 2.67453 4.42937 0.03978 -0.02842 0.02087 -418.18631 344.53484 86.91011 0.00320 0.00000 0.00000 0.00000 + C 1.76818 1.83029 -0.01417 0.00520 -0.01611 0.01977 -224.20625 130.85347 144.38217 -0.00173 0.00000 0.00000 0.00000 + C 2.68964 2.73088 0.87832 -0.01957 -0.03033 0.00526 800.83540 -228.03868 710.58236 -0.00407 0.00000 0.00000 0.00000 + C 1.73677 3.59197 1.75809 0.03624 -0.01214 0.01350 253.86280 409.45067 -659.99380 0.00133 0.00000 0.00000 0.00000 + C 2.63872 4.45904 2.68063 -0.00731 0.00008 -0.00383 1253.13458 -1500.12707 368.53616 0.00356 0.00000 0.00000 0.00000 + C 3.54376 1.77933 1.79329 0.00050 0.00635 -0.02009 -203.17770 91.51628 -169.54707 0.00130 0.00000 0.00000 0.00000 + C 4.43153 2.67377 2.62839 0.00839 -0.01067 0.02165 84.07476 443.03464 -288.30503 0.00591 0.00000 0.00000 0.00000 + C 3.54693 -0.01815 -0.01908 0.00086 0.02597 -0.00522 95.92596 -309.30178 561.67059 -0.00855 0.00000 0.00000 0.00000 + C 4.46195 0.90191 0.88034 -0.03809 -0.01077 0.00953 46.27195 -380.38818 478.99066 0.00492 0.00000 0.00000 0.00000 +16 +time= 525.000 (fs) Energy= -92.35135 (Hartree) Temperature= 330.954 (Given Temp.= 658.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05624 3.54922 3.56271 -0.00790 0.00786 0.01509 -403.51930 25.74406 -136.13917 0.00851 0.00000 0.00000 0.00000 + C 0.90396 4.43947 4.49372 0.00760 0.02129 -0.03482 -281.99932 192.61794 648.24474 -0.00013 0.00000 0.00000 0.00000 + C -0.03426 1.76192 1.78539 0.00886 0.00235 0.00258 -615.62829 516.77081 -950.57260 -0.00025 0.00000 0.00000 0.00000 + C 0.88335 2.65314 2.64693 0.01196 -0.00689 0.00566 -724.02619 -103.75797 -301.23901 -0.00408 0.00000 0.00000 0.00000 + C 1.80702 -0.02930 1.76993 -0.02120 0.03080 0.02142 -23.26709 497.34407 -223.62691 -0.00126 0.00000 0.00000 0.00000 + C 2.69737 0.86401 2.71936 0.00467 -0.00143 -0.02472 209.96848 86.26328 300.41365 -0.00808 0.00000 0.00000 0.00000 + C 1.80833 1.75104 3.59198 -0.02696 0.01832 -0.03532 53.87230 90.66698 -816.85130 0.00005 0.00000 0.00000 0.00000 + C 2.64015 2.67679 4.43110 0.03679 -0.02917 0.01357 -251.66883 225.24603 172.49195 0.00208 0.00000 0.00000 0.00000 + C 1.76617 1.83092 -0.01192 0.01222 -0.02105 0.01975 -201.44432 63.61739 225.07097 -0.00241 0.00000 0.00000 0.00000 + C 2.69679 2.72737 0.88560 -0.02866 -0.02670 -0.00525 715.12006 -351.61564 727.94418 -0.00300 0.00000 0.00000 0.00000 + C 1.74078 3.59553 1.75209 0.03731 -0.02216 0.02508 401.58181 356.83439 -600.11979 0.00179 0.00000 0.00000 0.00000 + C 2.65087 4.44414 2.68414 -0.01926 0.01619 -0.00789 1215.09842 -1490.40642 350.55375 0.00415 0.00000 0.00000 0.00000 + C 3.54176 1.78050 1.79078 0.00615 0.00444 -0.01305 -199.90066 117.11805 -251.17764 0.00073 0.00000 0.00000 0.00000 + C 4.43271 2.67773 2.62642 0.00805 -0.01381 0.02308 118.06275 396.28695 -197.13719 0.00526 0.00000 0.00000 0.00000 + C 3.54792 -0.02015 -0.01371 0.00521 0.02264 -0.00572 98.80265 -200.32770 536.76539 -0.00763 0.00000 0.00000 0.00000 + C 4.46084 0.89768 0.88549 -0.03441 -0.00263 -0.00007 -111.05246 -422.40221 515.37897 0.00425 0.00000 0.00000 0.00000 +16 +time= 526.000 (fs) Energy= -92.34990 (Hartree) Temperature= 313.205 (Given Temp.= 657.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05190 3.54980 3.56197 -0.00255 0.00509 0.02034 -434.31909 58.03214 -73.11814 0.00836 0.00000 0.00000 0.00000 + C 0.90147 4.44226 4.49874 0.00631 0.02370 -0.04338 -249.45700 279.53991 501.75044 0.00017 0.00000 0.00000 0.00000 + C -0.04003 1.76716 1.77604 0.01226 -0.00563 0.01416 -576.29105 524.02025 -935.29753 -0.00017 0.00000 0.00000 0.00000 + C 0.87663 2.65182 2.64417 0.01565 -0.00184 0.00054 -671.39714 -131.69317 -276.32280 -0.00419 0.00000 0.00000 0.00000 + C 1.80591 -0.02308 1.76859 -0.01980 0.02739 0.02590 -110.71946 622.02527 -134.06187 -0.00127 0.00000 0.00000 0.00000 + C 2.69965 0.86481 2.72134 0.00074 0.00077 -0.02941 228.13336 79.94304 197.19349 -0.00775 0.00000 0.00000 0.00000 + C 1.80775 1.75270 3.58240 -0.03099 0.01595 -0.02516 -57.70162 165.79762 -958.53902 0.00010 0.00000 0.00000 0.00000 + C 2.63917 2.67783 4.43338 0.03166 -0.02756 0.00580 -98.84436 103.84164 227.81378 0.00113 0.00000 0.00000 0.00000 + C 1.76467 1.83069 -0.00887 0.01805 -0.02513 0.01885 -150.20834 -23.53095 305.62741 -0.00284 0.00000 0.00000 0.00000 + C 2.70272 2.72277 0.89263 -0.03619 -0.02202 -0.01520 593.42695 -460.11251 703.04159 -0.00184 0.00000 0.00000 0.00000 + C 1.74632 3.59817 1.74715 0.03606 -0.03120 0.03508 553.47508 263.72605 -493.70139 0.00232 0.00000 0.00000 0.00000 + C 2.66217 4.42997 2.68730 -0.02962 0.03117 -0.01181 1129.83974 -1416.64292 316.52741 0.00438 0.00000 0.00000 0.00000 + C 3.54002 1.78185 1.78774 0.01161 0.00178 -0.00539 -173.70817 134.88134 -303.66845 0.00012 0.00000 0.00000 0.00000 + C 4.43421 2.68110 2.62541 0.00755 -0.01563 0.02400 150.61339 337.46262 -100.87197 0.00451 0.00000 0.00000 0.00000 + C 3.54912 -0.02121 -0.00860 0.00911 0.01779 -0.00541 119.72744 -106.01552 510.79941 -0.00641 0.00000 0.00000 0.00000 + C 4.45831 0.89337 0.89062 -0.02918 0.00545 -0.00958 -252.56973 -431.27482 512.82765 0.00337 0.00000 0.00000 0.00000 +16 +time= 527.000 (fs) Energy= -92.34817 (Hartree) Temperature= 289.507 (Given Temp.= 657.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04746 3.55059 3.56209 0.00236 0.00202 0.02379 -443.68480 78.85660 11.23345 0.00784 0.00000 0.00000 0.00000 + C 0.89924 4.44603 4.50195 0.00469 0.02493 -0.04949 -222.82731 376.52980 321.33015 0.00045 0.00000 0.00000 0.00000 + C -0.04527 1.77215 1.76730 0.01585 -0.01304 0.02456 -524.10612 499.17947 -873.84213 -0.00006 0.00000 0.00000 0.00000 + C 0.87059 2.65043 2.64144 0.01887 0.00339 -0.00339 -604.91222 -138.89899 -273.08938 -0.00418 0.00000 0.00000 0.00000 + C 1.80399 -0.01575 1.76833 -0.01695 0.02232 0.02858 -192.30103 733.18540 -26.57066 -0.00151 0.00000 0.00000 0.00000 + C 2.70196 0.86564 2.72209 -0.00372 0.00347 -0.03297 230.31953 82.84439 75.37078 -0.00711 0.00000 0.00000 0.00000 + C 1.80589 1.75501 3.57180 -0.03325 0.01290 -0.01455 -185.63895 231.12495 -1059.32298 0.00013 0.00000 0.00000 0.00000 + C 2.63949 2.67772 4.43589 0.02474 -0.02381 -0.00181 31.99686 -10.26425 251.24848 0.00043 0.00000 0.00000 0.00000 + C 1.76391 1.82942 -0.00504 0.02229 -0.02805 0.01698 -75.39456 -127.20986 382.70402 -0.00312 0.00000 0.00000 0.00000 + C 2.70714 2.71727 0.89901 -0.04168 -0.01678 -0.02393 442.03400 -549.64543 638.34052 -0.00066 0.00000 0.00000 0.00000 + C 1.75332 3.59951 1.74368 0.03224 -0.03841 0.04256 700.48647 134.08287 -347.21293 0.00285 0.00000 0.00000 0.00000 + C 2.67221 4.41713 2.68997 -0.03793 0.04412 -0.01504 1003.95381 -1283.68841 266.98660 0.00427 0.00000 0.00000 0.00000 + C 3.53877 1.78326 1.78449 0.01652 -0.00132 0.00229 -125.42242 141.78159 -324.83103 -0.00043 0.00000 0.00000 0.00000 + C 4.43602 2.68382 2.62539 0.00700 -0.01632 0.02465 181.13975 271.89361 -1.32264 0.00370 0.00000 0.00000 0.00000 + C 3.55069 -0.02153 -0.00373 0.01217 0.01199 -0.00458 156.80762 -32.27045 487.07512 -0.00491 0.00000 0.00000 0.00000 + C 4.45459 0.88930 0.89534 -0.02251 0.01260 -0.01804 -372.45063 -407.50131 471.90264 0.00231 0.00000 0.00000 0.00000 +16 +time= 528.000 (fs) Energy= -92.34676 (Hartree) Temperature= 267.185 (Given Temp.= 657.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04313 3.55146 3.56318 0.00636 -0.00090 0.02493 -433.52639 87.10184 109.61689 0.00691 0.00000 0.00000 0.00000 + C 0.89720 4.45082 4.50312 0.00302 0.02466 -0.05270 -203.34629 479.04478 116.55335 0.00072 0.00000 0.00000 0.00000 + C -0.04985 1.77660 1.75959 0.01938 -0.01939 0.03311 -458.11032 444.65800 -771.13579 0.00015 0.00000 0.00000 0.00000 + C 0.86532 2.64918 2.63857 0.02163 0.00837 -0.00581 -526.36307 -124.72448 -286.64953 -0.00407 0.00000 0.00000 0.00000 + C 1.80136 -0.00750 1.76924 -0.01298 0.01601 0.02915 -262.28674 824.45804 91.65012 -0.00194 0.00000 0.00000 0.00000 + C 2.70410 0.86661 2.72148 -0.00833 0.00637 -0.03495 214.46108 97.09423 -60.83460 -0.00616 0.00000 0.00000 0.00000 + C 1.80266 1.75785 3.56062 -0.03356 0.00936 -0.00423 -322.95872 284.14589 -1117.99751 0.00011 0.00000 0.00000 0.00000 + C 2.64083 2.67664 4.43832 0.01651 -0.01828 -0.00863 134.00796 -108.61561 243.54154 -0.00000 0.00000 0.00000 0.00000 + C 1.76408 1.82699 -0.00052 0.02480 -0.02962 0.01386 16.63187 -242.95915 452.47720 -0.00334 0.00000 0.00000 0.00000 + C 2.70983 2.71109 0.90440 -0.04471 -0.01149 -0.03062 269.05951 -618.28438 538.76654 0.00048 0.00000 0.00000 0.00000 + C 1.76165 3.59926 1.74197 0.02576 -0.04304 0.04683 832.62868 -24.78586 -170.82954 0.00333 0.00000 0.00000 0.00000 + C 2.68067 4.40614 2.69202 -0.04366 0.05432 -0.01709 845.76275 -1099.74729 204.59810 0.00382 0.00000 0.00000 0.00000 + C 3.53820 1.78462 1.78134 0.02050 -0.00447 0.00929 -57.16970 136.15331 -314.85268 -0.00084 0.00000 0.00000 0.00000 + C 4.43812 2.68586 2.62640 0.00658 -0.01599 0.02504 209.63598 204.09424 100.62065 0.00289 0.00000 0.00000 0.00000 + C 3.55275 -0.02136 0.00094 0.01403 0.00584 -0.00373 206.72368 17.29271 467.62609 -0.00318 0.00000 0.00000 0.00000 + C 4.44994 0.88575 0.89930 -0.01445 0.01821 -0.02466 -465.15028 -354.92629 396.84917 0.00114 0.00000 0.00000 0.00000 +16 +time= 529.000 (fs) Energy= -92.34619 (Hartree) Temperature= 253.800 (Given Temp.= 656.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03905 3.55229 3.56531 0.00922 -0.00323 0.02351 -407.71176 83.42106 212.83270 0.00558 0.00000 0.00000 0.00000 + C 0.89529 4.45663 4.50210 0.00145 0.02254 -0.05263 -191.20602 581.30283 -101.28848 0.00095 0.00000 0.00000 0.00000 + C -0.05363 1.78024 1.75325 0.02244 -0.02421 0.03932 -378.43351 364.74553 -634.58423 0.00047 0.00000 0.00000 0.00000 + C 0.86095 2.64828 2.63546 0.02387 0.01277 -0.00655 -437.42998 -90.15837 -310.80486 -0.00394 0.00000 0.00000 0.00000 + C 1.79820 0.00141 1.77137 -0.00839 0.00904 0.02749 -316.34556 891.16018 212.33318 -0.00245 0.00000 0.00000 0.00000 + C 2.70590 0.86785 2.71943 -0.01275 0.00917 -0.03504 179.89847 123.51414 -205.37220 -0.00490 0.00000 0.00000 0.00000 + C 1.79804 1.76108 3.54926 -0.03209 0.00559 0.00527 -462.14865 323.01214 -1136.06308 0.00003 0.00000 0.00000 0.00000 + C 2.64285 2.67479 4.44040 0.00756 -0.01160 -0.01416 202.12969 -184.28140 208.03101 -0.00017 0.00000 0.00000 0.00000 + C 1.76527 1.82333 0.00458 0.02552 -0.02956 0.00938 118.97838 -365.58664 510.10120 -0.00349 0.00000 0.00000 0.00000 + C 2.71067 2.70443 0.90853 -0.04506 -0.00661 -0.03478 84.09075 -666.13559 412.48196 0.00152 0.00000 0.00000 0.00000 + C 1.77104 3.59724 1.74220 0.01679 -0.04471 0.04762 939.41929 -202.79431 22.81936 0.00366 0.00000 0.00000 0.00000 + C 2.68732 4.39738 2.69336 -0.04642 0.06122 -0.01759 665.46076 -875.71877 134.10876 0.00310 0.00000 0.00000 0.00000 + C 3.53847 1.78580 1.77858 0.02319 -0.00736 0.01516 27.33131 117.75570 -276.53681 -0.00105 0.00000 0.00000 0.00000 + C 4.44049 2.68724 2.62844 0.00643 -0.01489 0.02527 236.73289 138.10700 204.28593 0.00211 0.00000 0.00000 0.00000 + C 3.55540 -0.02094 0.00547 0.01434 0.00001 -0.00325 264.65653 41.44901 452.51914 -0.00135 0.00000 0.00000 0.00000 + C 4.44468 0.88295 0.90226 -0.00531 0.02194 -0.02898 -525.42260 -279.79254 295.13642 -0.00006 0.00000 0.00000 0.00000 +16 +time= 530.000 (fs) Energy= -92.34671 (Hartree) Temperature= 254.592 (Given Temp.= 656.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03534 3.55299 3.56842 0.01071 -0.00471 0.01948 -370.74743 70.23724 310.66309 0.00388 0.00000 0.00000 0.00000 + C 0.89343 4.46339 4.49891 0.00015 0.01839 -0.04915 -185.87855 676.02100 -319.42439 0.00114 0.00000 0.00000 0.00000 + C -0.05650 1.78290 1.74851 0.02463 -0.02708 0.04268 -286.70106 265.41644 -473.41347 0.00094 0.00000 0.00000 0.00000 + C 0.85755 2.64791 2.63207 0.02546 0.01626 -0.00555 -339.89836 -37.53384 -338.72361 -0.00382 0.00000 0.00000 0.00000 + C 1.79468 0.01072 1.77463 -0.00369 0.00187 0.02369 -352.06051 930.79584 326.67185 -0.00293 0.00000 0.00000 0.00000 + C 2.70717 0.86946 2.71592 -0.01663 0.01149 -0.03311 127.36301 161.76823 -350.95583 -0.00335 0.00000 0.00000 0.00000 + C 1.79208 1.76455 3.53809 -0.02889 0.00181 0.01356 -596.33787 346.90959 -1117.09282 -0.00005 0.00000 0.00000 0.00000 + C 2.64518 2.67247 4.44190 -0.00145 -0.00452 -0.01796 233.74391 -232.79293 149.92530 -0.00014 0.00000 0.00000 0.00000 + C 1.76751 1.81844 0.01009 0.02456 -0.02788 0.00353 224.69669 -488.88127 550.20257 -0.00354 0.00000 0.00000 0.00000 + C 2.70965 2.69748 0.91122 -0.04248 -0.00257 -0.03599 -102.44726 -695.20203 269.51115 0.00238 0.00000 0.00000 0.00000 + C 1.78115 3.59335 1.74440 0.00591 -0.04337 0.04499 1011.07259 -388.39813 220.00710 0.00377 0.00000 0.00000 0.00000 + C 2.69207 4.39113 2.69398 -0.04605 0.06449 -0.01638 474.73962 -624.51091 61.61135 0.00212 0.00000 0.00000 0.00000 + C 3.53970 1.78668 1.77643 0.02436 -0.00958 0.01934 123.21052 87.53480 -214.48055 -0.00111 0.00000 0.00000 0.00000 + C 4.44312 2.68801 2.63154 0.00652 -0.01328 0.02534 263.71840 76.78859 309.41343 0.00138 0.00000 0.00000 0.00000 + C 3.55865 -0.02053 0.00987 0.01288 -0.00497 -0.00348 324.46157 41.54579 440.18435 0.00047 0.00000 0.00000 0.00000 + C 4.43919 0.88105 0.90401 0.00451 0.02368 -0.03084 -548.93528 -189.69840 175.90048 -0.00115 0.00000 0.00000 0.00000 +16 +time= 531.000 (fs) Energy= -92.34822 (Hartree) Temperature= 270.703 (Given Temp.= 656.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03206 3.55350 3.57235 0.01066 -0.00506 0.01312 -328.13300 51.00989 392.71498 0.00191 0.00000 0.00000 0.00000 + C 0.89157 4.47094 4.49366 -0.00069 0.01218 -0.04229 -186.20335 755.20092 -524.52680 0.00128 0.00000 0.00000 0.00000 + C -0.05836 1.78444 1.74552 0.02567 -0.02765 0.04304 -186.03517 154.35746 -298.67568 0.00149 0.00000 0.00000 0.00000 + C 0.85519 2.64820 2.62844 0.02638 0.01858 -0.00290 -236.01009 29.68528 -363.24991 -0.00366 0.00000 0.00000 0.00000 + C 1.79099 0.02014 1.77889 0.00071 -0.00504 0.01783 -369.02207 942.63483 426.23974 -0.00327 0.00000 0.00000 0.00000 + C 2.70776 0.87156 2.71102 -0.01965 0.01319 -0.02907 58.88751 210.10473 -489.73937 -0.00157 0.00000 0.00000 0.00000 + C 1.78489 1.76811 3.52743 -0.02425 -0.00172 0.02041 -718.81705 355.94535 -1065.88063 -0.00014 0.00000 0.00000 0.00000 + C 2.64747 2.66994 4.44266 -0.00980 0.00221 -0.01982 228.61883 -252.56703 76.12392 -0.00000 0.00000 0.00000 0.00000 + C 1.77079 1.81238 0.01576 0.02202 -0.02446 -0.00352 327.34155 -606.57741 567.20824 -0.00347 0.00000 0.00000 0.00000 + C 2.70686 2.69039 0.91244 -0.03701 0.00046 -0.03415 -279.06231 -708.92566 121.53744 0.00307 0.00000 0.00000 0.00000 + C 1.79155 3.58765 1.74848 -0.00617 -0.03926 0.03932 1039.90658 -569.83386 407.34950 0.00361 0.00000 0.00000 0.00000 + C 2.69493 4.38753 2.69392 -0.04267 0.06399 -0.01350 285.87893 -360.05112 -6.03921 0.00096 0.00000 0.00000 0.00000 + C 3.54195 1.78716 1.77508 0.02394 -0.01087 0.02157 224.57567 48.22875 -135.30352 -0.00103 0.00000 0.00000 0.00000 + C 4.44604 2.68823 2.63569 0.00685 -0.01143 0.02509 291.75802 22.10196 415.73238 0.00067 0.00000 0.00000 0.00000 + C 3.56244 -0.02032 0.01415 0.00982 -0.00865 -0.00450 379.11992 21.11186 427.66632 0.00219 0.00000 0.00000 0.00000 + C 4.43387 0.88013 0.90450 0.01448 0.02354 -0.03033 -532.80395 -92.42594 48.84262 -0.00203 0.00000 0.00000 0.00000 +16 +time= 532.000 (fs) Energy= -92.35025 (Hartree) Temperature= 298.519 (Given Temp.= 655.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02920 3.55381 3.57684 0.00926 -0.00431 0.00477 -286.05473 30.34252 449.48794 -0.00022 0.00000 0.00000 0.00000 + C 0.88967 4.47905 4.48663 -0.00114 0.00411 -0.03248 -190.32471 810.43591 -703.27754 0.00137 0.00000 0.00000 0.00000 + C -0.05917 1.78485 1.74430 0.02532 -0.02583 0.04044 -80.81169 40.62283 -122.09697 0.00202 0.00000 0.00000 0.00000 + C 0.85391 2.64927 2.62467 0.02642 0.01959 0.00109 -128.15389 106.93897 -377.61489 -0.00339 0.00000 0.00000 0.00000 + C 1.78731 0.02942 1.78392 0.00438 -0.01140 0.01036 -368.45219 927.63781 502.77884 -0.00346 0.00000 0.00000 0.00000 + C 2.70754 0.87423 2.70489 -0.02156 0.01403 -0.02319 -22.30881 266.11741 -613.44940 0.00039 0.00000 0.00000 0.00000 + C 1.77665 1.77162 3.51755 -0.01829 -0.00478 0.02573 -823.95144 351.03304 -987.97214 -0.00033 0.00000 0.00000 0.00000 + C 2.64936 2.66749 4.44261 -0.01694 0.00798 -0.01962 189.32011 -244.96978 -5.67796 0.00020 0.00000 0.00000 0.00000 + C 1.77499 1.80526 0.02132 0.01813 -0.01944 -0.01147 420.64743 -711.83966 556.09158 -0.00327 0.00000 0.00000 0.00000 + C 2.70252 2.68327 0.91224 -0.02891 0.00236 -0.02941 -434.36762 -711.43847 -19.42501 0.00352 0.00000 0.00000 0.00000 + C 1.80176 3.58029 1.75420 -0.01851 -0.03271 0.03116 1020.75465 -736.23634 572.89260 0.00329 0.00000 0.00000 0.00000 + C 2.69604 4.38657 2.69330 -0.03656 0.05995 -0.00920 110.60812 -96.90010 -62.15805 -0.00031 0.00000 0.00000 0.00000 + C 3.54520 1.78719 1.77461 0.02193 -0.01108 0.02174 325.17969 3.44118 -46.75231 -0.00086 0.00000 0.00000 0.00000 + C 4.44926 2.68798 2.64092 0.00739 -0.00948 0.02438 321.93121 -25.17249 522.32541 -0.00006 0.00000 0.00000 0.00000 + C 3.56666 -0.02046 0.01826 0.00530 -0.01075 -0.00629 422.14596 -14.63643 411.58648 0.00372 0.00000 0.00000 0.00000 + C 4.42910 0.88017 0.90374 0.02393 0.02171 -0.02776 -476.16209 4.62357 -76.73857 -0.00261 0.00000 0.00000 0.00000 +16 +time= 533.000 (fs) Energy= -92.35215 (Hartree) Temperature= 330.595 (Given Temp.= 655.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02670 3.55393 3.58157 0.00665 -0.00258 -0.00483 -249.95308 12.69543 472.80833 -0.00234 0.00000 0.00000 0.00000 + C 0.88770 4.48739 4.47819 -0.00121 -0.00540 -0.02033 -196.59957 833.97916 -843.77196 0.00142 0.00000 0.00000 0.00000 + C -0.05893 1.78419 1.74475 0.02352 -0.02164 0.03508 23.62410 -66.26947 44.73631 0.00248 0.00000 0.00000 0.00000 + C 0.85371 2.65116 2.62090 0.02536 0.01921 0.00616 -19.55669 189.13095 -376.14857 -0.00292 0.00000 0.00000 0.00000 + C 1.78377 0.03830 1.78942 0.00720 -0.01704 0.00166 -353.24011 887.71944 549.73964 -0.00352 0.00000 0.00000 0.00000 + C 2.70642 0.87749 2.69774 -0.02235 0.01395 -0.01569 -112.03074 326.50928 -714.66571 0.00248 0.00000 0.00000 0.00000 + C 1.76759 1.77496 3.50866 -0.01137 -0.00721 0.02955 -906.46434 333.98643 -889.12583 -0.00067 0.00000 0.00000 0.00000 + C 2.65057 2.66535 4.44174 -0.02248 0.01238 -0.01747 120.46493 -213.78951 -87.21281 0.00040 0.00000 0.00000 0.00000 + C 1.77999 1.79728 0.02645 0.01314 -0.01294 -0.01990 499.23417 -798.20937 512.85259 -0.00302 0.00000 0.00000 0.00000 + C 2.69694 2.67620 0.91083 -0.01857 0.00333 -0.02225 -557.89413 -707.31239 -141.72963 0.00376 0.00000 0.00000 0.00000 + C 1.81128 3.57151 1.76127 -0.03016 -0.02424 0.02128 952.03860 -877.88310 706.73940 0.00283 0.00000 0.00000 0.00000 + C 2.69563 4.38808 2.69229 -0.02832 0.05263 -0.00401 -40.32450 151.20289 -100.91840 -0.00161 0.00000 0.00000 0.00000 + C 3.54939 1.78677 1.77504 0.01856 -0.01023 0.01996 418.76136 -42.51523 43.03934 -0.00066 0.00000 0.00000 0.00000 + C 4.45281 2.68733 2.64719 0.00798 -0.00769 0.02308 355.14109 -64.69350 627.63455 -0.00078 0.00000 0.00000 0.00000 + C 3.57113 -0.02106 0.02215 -0.00017 -0.01122 -0.00859 447.47177 -59.34608 388.68647 0.00496 0.00000 0.00000 0.00000 + C 4.42530 0.88112 0.90181 0.03213 0.01846 -0.02352 -380.67287 94.79506 -192.66371 -0.00280 0.00000 0.00000 0.00000 +16 +time= 534.000 (fs) Energy= -92.35323 (Hartree) Temperature= 357.747 (Given Temp.= 655.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02446 3.55396 3.58614 0.00319 -0.00012 -0.01488 -224.70743 2.13960 457.21727 -0.00432 0.00000 0.00000 0.00000 + C 0.88567 4.49558 4.46883 -0.00099 -0.01580 -0.00666 -203.46925 819.58892 -936.31689 0.00142 0.00000 0.00000 0.00000 + C -0.05772 1.78262 1.74666 0.02042 -0.01539 0.02749 121.58646 -156.75699 190.86057 0.00283 0.00000 0.00000 0.00000 + C 0.85457 2.65387 2.61736 0.02305 0.01742 0.01185 85.63535 270.80494 -354.19938 -0.00216 0.00000 0.00000 0.00000 + C 1.78051 0.04655 1.79504 0.00903 -0.02184 -0.00759 -326.68710 825.48619 561.85144 -0.00345 0.00000 0.00000 0.00000 + C 2.70436 0.88137 2.68987 -0.02196 0.01302 -0.00723 -205.90860 387.63904 -786.72175 0.00459 0.00000 0.00000 0.00000 + C 1.75796 1.77803 3.50091 -0.00364 -0.00880 0.03195 -962.31345 307.28825 -774.89070 -0.00116 0.00000 0.00000 0.00000 + C 2.65085 2.66371 4.44013 -0.02623 0.01521 -0.01364 28.23422 -164.36095 -160.67933 0.00053 0.00000 0.00000 0.00000 + C 1.78557 1.78868 0.03080 0.00739 -0.00525 -0.02814 558.61597 -859.53184 435.01436 -0.00277 0.00000 0.00000 0.00000 + C 2.69053 2.66920 0.90847 -0.00679 0.00363 -0.01345 -640.33159 -700.15175 -235.58033 0.00379 0.00000 0.00000 0.00000 + C 1.81964 3.56164 1.76929 -0.04014 -0.01421 0.01031 835.85773 -986.89440 801.82284 0.00225 0.00000 0.00000 0.00000 + C 2.69405 4.39179 2.69110 -0.01870 0.04253 0.00147 -158.34397 371.32980 -118.57088 -0.00286 0.00000 0.00000 0.00000 + C 3.55439 1.78592 1.77631 0.01426 -0.00843 0.01662 499.86381 -85.36070 126.33970 -0.00041 0.00000 0.00000 0.00000 + C 4.45673 2.68636 2.65449 0.00850 -0.00610 0.02088 391.69442 -97.21625 729.44618 -0.00147 0.00000 0.00000 0.00000 + C 3.57564 -0.02212 0.02572 -0.00609 -0.01012 -0.01100 451.06478 -106.46829 356.67960 0.00583 0.00000 0.00000 0.00000 + C 4.42279 0.88285 0.89889 0.03856 0.01404 -0.01803 -250.79134 172.46443 -292.27272 -0.00263 0.00000 0.00000 0.00000 +16 +time= 535.000 (fs) Energy= -92.35301 (Hartree) Temperature= 371.903 (Given Temp.= 654.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02232 3.55397 3.59014 -0.00077 0.00275 -0.02446 -213.89864 1.73088 400.39143 -0.00606 0.00000 0.00000 0.00000 + C 0.88357 4.50321 4.45909 -0.00055 -0.02634 0.00735 -209.77726 762.99541 -974.30415 0.00136 0.00000 0.00000 0.00000 + C -0.05564 1.78039 1.74973 0.01634 -0.00752 0.01839 207.85200 -222.39132 307.26990 0.00304 0.00000 0.00000 0.00000 + C 0.85639 2.65734 2.61427 0.01930 0.01437 0.01773 182.42302 346.25559 -308.81302 -0.00106 0.00000 0.00000 0.00000 + C 1.77758 0.05399 1.80040 0.00985 -0.02586 -0.01678 -292.71210 743.81245 536.50454 -0.00321 0.00000 0.00000 0.00000 + C 2.70137 0.88583 2.68162 -0.02042 0.01124 0.00165 -299.41684 446.09918 -825.43572 0.00660 0.00000 0.00000 0.00000 + C 1.74808 1.78077 3.49441 0.00450 -0.00949 0.03310 -987.99043 274.12860 -650.59110 -0.00178 0.00000 0.00000 0.00000 + C 2.65005 2.66268 4.43794 -0.02811 0.01650 -0.00857 -80.47464 -102.89528 -219.14664 0.00052 0.00000 0.00000 0.00000 + C 1.79153 1.77977 0.03403 0.00123 0.00320 -0.03537 595.51996 -890.75427 322.84254 -0.00255 0.00000 0.00000 0.00000 + C 2.68378 2.66227 0.90553 0.00564 0.00360 -0.00384 -675.55991 -692.69518 -294.08932 0.00368 0.00000 0.00000 0.00000 + C 1.82642 3.55108 1.77782 -0.04769 -0.00316 -0.00101 678.21883 -1056.78130 853.50845 0.00147 0.00000 0.00000 0.00000 + C 2.69167 4.39731 2.68996 -0.00859 0.03020 0.00649 -237.78343 552.26199 -113.75320 -0.00395 0.00000 0.00000 0.00000 + C 3.56003 1.78470 1.77828 0.00947 -0.00598 0.01218 564.66734 -121.30473 196.85483 -0.00008 0.00000 0.00000 0.00000 + C 4.46104 2.68513 2.66273 0.00879 -0.00483 0.01768 431.39250 -123.58053 824.28441 -0.00218 0.00000 0.00000 0.00000 + C 3.57995 -0.02362 0.02887 -0.01185 -0.00766 -0.01303 430.73802 -149.65903 314.91178 0.00639 0.00000 0.00000 0.00000 + C 4.42186 0.88517 0.89518 0.04271 0.00874 -0.01175 -93.19843 232.77755 -370.43473 -0.00218 0.00000 0.00000 0.00000 +16 +time= 536.000 (fs) Energy= -92.35137 (Hartree) Temperature= 368.667 (Given Temp.= 654.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02012 3.55411 3.59318 -0.00484 0.00570 -0.03278 -219.70373 13.25301 303.67504 -0.00748 0.00000 0.00000 0.00000 + C 0.88142 4.50984 4.44953 0.00003 -0.03623 0.02057 -214.63615 662.93780 -955.73573 0.00123 0.00000 0.00000 0.00000 + C -0.05285 1.77783 1.75361 0.01163 0.00124 0.00855 278.44442 -256.38811 387.64301 0.00315 0.00000 0.00000 0.00000 + C 0.85904 2.66144 2.61189 0.01410 0.01022 0.02328 265.02926 410.37526 -238.81296 0.00045 0.00000 0.00000 0.00000 + C 1.77503 0.06045 1.80514 0.00973 -0.02914 -0.02518 -255.34076 645.52428 473.40040 -0.00281 0.00000 0.00000 0.00000 + C 2.69749 0.89081 2.67333 -0.01796 0.00879 0.01028 -388.04100 498.45699 -828.73029 0.00833 0.00000 0.00000 0.00000 + C 1.73827 1.78315 3.48920 0.01287 -0.00918 0.03325 -981.46678 238.12647 -520.87980 -0.00244 0.00000 0.00000 0.00000 + C 2.64806 2.66233 4.43536 -0.02825 0.01644 -0.00283 -198.36777 -35.45505 -257.44693 0.00028 0.00000 0.00000 0.00000 + C 1.79761 1.77089 0.03582 -0.00501 0.01180 -0.04074 608.03678 -888.40966 179.74181 -0.00231 0.00000 0.00000 0.00000 + C 2.67717 2.65541 0.90239 0.01773 0.00356 0.00553 -660.44609 -686.24415 -313.63265 0.00338 0.00000 0.00000 0.00000 + C 1.83130 3.54025 1.78642 -0.05213 0.00838 -0.01203 488.25921 -1082.96222 859.93144 0.00053 0.00000 0.00000 0.00000 + C 2.68891 4.40416 2.68908 0.00130 0.01644 0.01041 -276.43536 684.81350 -88.11157 -0.00481 0.00000 0.00000 0.00000 + C 3.56614 1.78323 1.78078 0.00466 -0.00303 0.00715 611.11477 -147.61761 250.03040 0.00036 0.00000 0.00000 0.00000 + C 4.46578 2.68367 2.67181 0.00868 -0.00388 0.01335 473.35350 -145.15795 908.10746 -0.00294 0.00000 0.00000 0.00000 + C 3.58382 -0.02545 0.03151 -0.01693 -0.00404 -0.01434 386.81796 -183.31920 264.67259 0.00673 0.00000 0.00000 0.00000 + C 4.42269 0.88789 0.89094 0.04431 0.00272 -0.00507 83.38176 272.06662 -423.85222 -0.00165 0.00000 0.00000 0.00000 +16 +time= 537.000 (fs) Energy= -92.34859 (Hartree) Temperature= 348.716 (Given Temp.= 654.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01769 3.55448 3.59490 -0.00876 0.00845 -0.03921 -242.86061 37.23246 171.54807 -0.00850 0.00000 0.00000 0.00000 + C 0.87925 4.51506 4.44070 0.00070 -0.04478 0.03199 -217.46372 521.32425 -883.12093 0.00101 0.00000 0.00000 0.00000 + C -0.04955 1.77528 1.75790 0.00671 0.01016 -0.00109 330.73798 -254.68703 428.75254 0.00310 0.00000 0.00000 0.00000 + C 0.86232 2.66603 2.61044 0.00745 0.00530 0.02809 327.42629 458.65507 -145.02138 0.00228 0.00000 0.00000 0.00000 + C 1.77284 0.06578 1.80889 0.00888 -0.03169 -0.03225 -218.32214 533.16491 375.27522 -0.00237 0.00000 0.00000 0.00000 + C 2.69280 0.89623 2.66536 -0.01469 0.00580 0.01805 -468.14274 541.98476 -797.22772 0.00966 0.00000 0.00000 0.00000 + C 1.72885 1.78518 3.48530 0.02101 -0.00800 0.03259 -941.42552 203.23676 -389.48572 -0.00304 0.00000 0.00000 0.00000 + C 2.64488 2.66265 4.43264 -0.02676 0.01533 0.00307 -318.68713 32.53330 -272.63756 -0.00025 0.00000 0.00000 0.00000 + C 1.80356 1.76238 0.03595 -0.01100 0.02013 -0.04335 595.57904 -851.49440 12.77972 -0.00187 0.00000 0.00000 0.00000 + C 2.67122 2.64860 0.89944 0.02872 0.00382 0.01390 -595.74426 -680.83829 -294.78686 0.00290 0.00000 0.00000 0.00000 + C 1.83408 3.52962 1.79464 -0.05306 0.01986 -0.02216 277.99831 -1062.95313 821.87000 -0.00051 0.00000 0.00000 0.00000 + C 2.68616 4.41179 2.68862 0.01025 0.00199 0.01266 -274.83006 762.74406 -45.82442 -0.00539 0.00000 0.00000 0.00000 + C 3.57253 1.78160 1.78361 0.00028 0.00003 0.00210 638.97102 -162.22504 283.38739 0.00085 0.00000 0.00000 0.00000 + C 4.47094 2.68204 2.68158 0.00802 -0.00314 0.00774 516.06254 -163.25875 976.34464 -0.00372 0.00000 0.00000 0.00000 + C 3.58704 -0.02748 0.03360 -0.02093 0.00038 -0.01465 321.68691 -202.62954 208.79843 0.00697 0.00000 0.00000 0.00000 + C 4.42538 0.89077 0.88644 0.04314 -0.00372 0.00171 269.01409 287.21062 -450.65140 -0.00112 0.00000 0.00000 0.00000 +16 +time= 538.000 (fs) Energy= -92.34525 (Hartree) Temperature= 317.430 (Given Temp.= 653.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01486 3.55521 3.59501 -0.01226 0.01070 -0.04310 -283.06491 73.03300 11.03345 -0.00912 0.00000 0.00000 0.00000 + C 0.87707 4.51848 4.43307 0.00148 -0.05131 0.04062 -217.86953 342.76839 -763.12386 0.00075 0.00000 0.00000 0.00000 + C -0.04591 1.77312 1.76221 0.00187 0.01837 -0.00976 363.75105 -216.21330 430.97943 0.00283 0.00000 0.00000 0.00000 + C 0.86595 2.67090 2.61014 -0.00036 -0.00009 0.03172 363.48808 487.78363 -30.01089 0.00432 0.00000 0.00000 0.00000 + C 1.77100 0.06987 1.81136 0.00745 -0.03354 -0.03750 -184.63393 409.33018 246.87364 -0.00195 0.00000 0.00000 0.00000 + C 2.68744 0.90198 2.65802 -0.01085 0.00254 0.02438 -536.48860 574.45356 -734.01078 0.01053 0.00000 0.00000 0.00000 + C 1.72017 1.78691 3.48271 0.02874 -0.00601 0.03139 -868.28934 173.02305 -259.45740 -0.00356 0.00000 0.00000 0.00000 + C 2.64053 2.66362 4.43000 -0.02385 0.01351 0.00858 -435.01928 96.90831 -263.80357 -0.00104 0.00000 0.00000 0.00000 + C 1.80915 1.75457 0.03428 -0.01641 0.02743 -0.04266 558.86483 -780.65023 -167.43230 -0.00120 0.00000 0.00000 0.00000 + C 2.66636 2.64185 0.89703 0.03783 0.00456 0.02045 -485.19806 -675.33511 -241.18693 0.00222 0.00000 0.00000 0.00000 + C 1.83469 3.51965 1.80207 -0.05048 0.03073 -0.03097 61.19719 -996.43812 742.34264 -0.00155 0.00000 0.00000 0.00000 + C 2.68380 4.41962 2.68869 0.01776 -0.01222 0.01295 -236.32320 782.70379 6.44367 -0.00565 0.00000 0.00000 0.00000 + C 3.57903 1.77996 1.78658 -0.00336 0.00292 -0.00251 649.93846 -164.57618 296.66626 0.00138 0.00000 0.00000 0.00000 + C 4.47651 2.68025 2.69181 0.00664 -0.00255 0.00099 557.36348 -178.80832 1023.73512 -0.00453 0.00000 0.00000 0.00000 + C 3.58943 -0.02952 0.03511 -0.02358 0.00518 -0.01394 239.41427 -204.10899 151.17043 0.00723 0.00000 0.00000 0.00000 + C 4.42991 0.89353 0.88194 0.03940 -0.01032 0.00825 452.86947 276.12634 -450.21891 -0.00066 0.00000 0.00000 0.00000 +16 +time= 539.000 (fs) Energy= -92.34208 (Hartree) Temperature= 283.472 (Given Temp.= 653.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01147 3.55640 3.59332 -0.01510 0.01232 -0.04419 -338.97064 118.92279 -168.19238 -0.00937 0.00000 0.00000 0.00000 + C 0.87492 4.51983 4.42700 0.00241 -0.05534 0.04599 -215.37789 134.66549 -606.38380 0.00046 0.00000 0.00000 0.00000 + C -0.04213 1.77169 1.76618 -0.00260 0.02513 -0.01678 377.72005 -143.27273 397.87983 0.00234 0.00000 0.00000 0.00000 + C 0.86963 2.67586 2.61116 -0.00893 -0.00544 0.03377 368.14522 495.70390 102.01387 0.00640 0.00000 0.00000 0.00000 + C 1.76943 0.07263 1.81231 0.00562 -0.03470 -0.04050 -156.69744 276.41966 94.98121 -0.00149 0.00000 0.00000 0.00000 + C 2.68153 0.90792 2.65157 -0.00658 -0.00099 0.02891 -590.82694 594.79904 -644.48059 0.01089 0.00000 0.00000 0.00000 + C 1.71254 1.78842 3.48138 0.03571 -0.00344 0.02987 -763.15789 150.93122 -132.69342 -0.00398 0.00000 0.00000 0.00000 + C 2.63511 2.66517 4.42768 -0.01964 0.01127 0.01334 -541.85100 154.88825 -232.22942 -0.00202 0.00000 0.00000 0.00000 + C 1.81415 1.74777 0.03080 -0.02097 0.03329 -0.03831 499.89062 -679.47249 -347.84539 -0.00030 0.00000 0.00000 0.00000 + C 2.66301 2.63517 0.89544 0.04455 0.00590 0.02475 -335.67918 -667.71941 -159.70695 0.00136 0.00000 0.00000 0.00000 + C 1.83321 3.51080 1.80833 -0.04467 0.04041 -0.03812 -148.25441 -885.14701 626.07794 -0.00257 0.00000 0.00000 0.00000 + C 2.68213 4.42707 2.68930 0.02355 -0.02526 0.01114 -166.29747 745.02929 60.83803 -0.00559 0.00000 0.00000 0.00000 + C 3.58550 1.77841 1.78949 -0.00603 0.00544 -0.00625 646.91029 -155.17236 291.52899 0.00196 0.00000 0.00000 0.00000 + C 4.48246 2.67833 2.70227 0.00440 -0.00190 -0.00676 594.48786 -192.42624 1045.48456 -0.00539 0.00000 0.00000 0.00000 + C 3.59088 -0.03138 0.03607 -0.02483 0.01000 -0.01233 145.13371 -185.94337 95.87990 0.00757 0.00000 0.00000 0.00000 + C 4.43616 0.89591 0.87770 0.03330 -0.01678 0.01435 624.82512 237.79396 -423.15238 -0.00025 0.00000 0.00000 0.00000 +16 +time= 540.000 (fs) Energy= -92.33974 (Hartree) Temperature= 256.228 (Given Temp.= 653.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00739 3.55812 3.58977 -0.01719 0.01305 -0.04234 -408.38900 172.59421 -355.45060 -0.00931 0.00000 0.00000 0.00000 + C 0.87282 4.51889 4.42275 0.00335 -0.05656 0.04767 -209.42186 -93.71554 -425.50664 0.00018 0.00000 0.00000 0.00000 + C -0.03839 1.77128 1.76954 -0.00647 0.02987 -0.02171 373.91072 -41.07010 335.59031 0.00162 0.00000 0.00000 0.00000 + C 0.87301 2.68068 2.61361 -0.01761 -0.01032 0.03397 337.72866 482.32815 245.14132 0.00832 0.00000 0.00000 0.00000 + C 1.76807 0.07400 1.81159 0.00360 -0.03511 -0.04104 -136.23669 136.79685 -71.95473 -0.00096 0.00000 0.00000 0.00000 + C 2.67524 0.91394 2.64622 -0.00204 -0.00452 0.03134 -629.41943 601.83148 -535.61420 0.01069 0.00000 0.00000 0.00000 + C 1.70626 1.78982 3.48128 0.04165 -0.00061 0.02821 -628.45871 139.44093 -10.24605 -0.00429 0.00000 0.00000 0.00000 + C 2.62877 2.66722 4.42587 -0.01431 0.00888 0.01688 -634.02354 204.82955 -180.62363 -0.00309 0.00000 0.00000 0.00000 + C 1.81837 1.74224 0.02566 -0.02437 0.03716 -0.03036 421.71058 -553.25036 -513.95432 0.00075 0.00000 0.00000 0.00000 + C 2.66145 2.62861 0.89484 0.04846 0.00790 0.02643 -156.09087 -655.58678 -59.11292 0.00040 0.00000 0.00000 0.00000 + C 1.82984 3.50347 1.81312 -0.03625 0.04830 -0.04335 -337.50552 -733.07276 479.01315 -0.00351 0.00000 0.00000 0.00000 + C 2.68142 4.43360 2.69038 0.02739 -0.03627 0.00740 -71.19583 653.57702 108.75306 -0.00522 0.00000 0.00000 0.00000 + C 3.59184 1.77705 1.79220 -0.00765 0.00742 -0.00887 633.82285 -135.33460 271.19036 0.00261 0.00000 0.00000 0.00000 + C 4.48870 2.67629 2.71264 0.00124 -0.00096 -0.01523 623.94255 -203.94777 1037.15272 -0.00630 0.00000 0.00000 0.00000 + C 3.59132 -0.03286 0.03654 -0.02460 0.01437 -0.00997 44.17970 -147.67204 46.53030 0.00799 0.00000 0.00000 0.00000 + C 4.44391 0.89763 0.87399 0.02519 -0.02262 0.01978 775.44639 172.25175 -370.90814 0.00011 0.00000 0.00000 0.00000 +16 +time= 541.000 (fs) Energy= -92.33869 (Hartree) Temperature= 243.645 (Given Temp.= 652.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00250 3.56043 3.58438 -0.01836 0.01280 -0.03758 -488.72902 230.69353 -539.36029 -0.00904 0.00000 0.00000 0.00000 + C 0.87082 4.51557 4.42040 0.00417 -0.05486 0.04578 -199.83855 -331.91656 -234.86934 0.00001 0.00000 0.00000 0.00000 + C -0.03485 1.77211 1.77206 -0.00964 0.03215 -0.02428 354.51528 82.83924 252.13968 0.00073 0.00000 0.00000 0.00000 + C 0.87572 2.68518 2.61753 -0.02571 -0.01417 0.03200 271.04312 449.19104 392.41610 0.00992 0.00000 0.00000 0.00000 + C 1.76683 0.07393 1.80914 0.00154 -0.03470 -0.03898 -124.13035 -7.05052 -244.55520 -0.00035 0.00000 0.00000 0.00000 + C 2.66873 0.91990 2.64206 0.00255 -0.00791 0.03154 -651.04538 595.39481 -415.45458 0.00992 0.00000 0.00000 0.00000 + C 1.70158 1.79122 3.48236 0.04612 0.00214 0.02666 -467.57778 139.77913 107.68465 -0.00447 0.00000 0.00000 0.00000 + C 2.62170 2.66968 4.42473 -0.00794 0.00650 0.01916 -707.00079 246.15943 -113.53454 -0.00413 0.00000 0.00000 0.00000 + C 1.82165 1.73815 0.01915 -0.02616 0.03853 -0.01928 328.54021 -409.44759 -651.07371 0.00187 0.00000 0.00000 0.00000 + C 2.66188 2.62225 0.89535 0.04936 0.01063 0.02542 43.02974 -636.12347 50.37673 -0.00055 0.00000 0.00000 0.00000 + C 1.82488 3.49801 1.81620 -0.02598 0.05383 -0.04642 -496.02246 -546.44075 308.15472 -0.00434 0.00000 0.00000 0.00000 + C 2.68184 4.43876 2.69181 0.02921 -0.04446 0.00207 41.66648 515.57524 142.23163 -0.00456 0.00000 0.00000 0.00000 + C 3.59799 1.77598 1.79460 -0.00826 0.00865 -0.01025 614.86159 -107.11126 240.03927 0.00334 0.00000 0.00000 0.00000 + C 4.49511 2.67417 2.72259 -0.00289 0.00032 -0.02406 641.90435 -212.16547 995.27102 -0.00724 0.00000 0.00000 0.00000 + C 3.59075 -0.03376 0.03660 -0.02303 0.01788 -0.00716 -57.78420 -90.71129 6.15645 0.00843 0.00000 0.00000 0.00000 + C 4.45288 0.89844 0.87104 0.01561 -0.02739 0.02434 896.56775 81.33450 -295.62260 0.00044 0.00000 0.00000 0.00000 +16 +time= 542.000 (fs) Energy= -92.33907 (Hartree) Temperature= 250.356 (Given Temp.= 652.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00327 3.56332 3.57729 -0.01847 0.01149 -0.03018 -576.72308 289.44990 -708.42822 -0.00859 0.00000 0.00000 0.00000 + C 0.86895 4.50989 4.41991 0.00468 -0.05015 0.04054 -187.08189 -568.80360 -48.49139 0.00001 0.00000 0.00000 0.00000 + C -0.03163 1.77430 1.77363 -0.01200 0.03168 -0.02453 322.08597 219.14555 156.59512 -0.00023 0.00000 0.00000 0.00000 + C 0.87742 2.68918 2.62289 -0.03250 -0.01661 0.02783 169.52517 400.11627 535.39347 0.01103 0.00000 0.00000 0.00000 + C 1.76562 0.07241 1.80501 -0.00042 -0.03337 -0.03428 -120.65878 -152.27698 -412.79203 0.00031 0.00000 0.00000 0.00000 + C 2.66217 0.92565 2.63914 0.00713 -0.01095 0.02939 -655.28618 575.82393 -292.69946 0.00864 0.00000 0.00000 0.00000 + C 1.69873 1.79273 3.48457 0.04889 0.00443 0.02533 -285.46289 151.89562 221.87256 -0.00450 0.00000 0.00000 0.00000 + C 2.61413 2.67247 4.42438 -0.00073 0.00427 0.02000 -756.37843 278.93419 -35.70893 -0.00505 0.00000 0.00000 0.00000 + C 1.82392 1.73557 0.01169 -0.02607 0.03710 -0.00587 226.44560 -257.61203 -746.17807 0.00297 0.00000 0.00000 0.00000 + C 2.66438 2.61619 0.89693 0.04721 0.01403 0.02180 250.23547 -606.06614 158.06593 -0.00135 0.00000 0.00000 0.00000 + C 1.81872 3.49467 1.81741 -0.01471 0.05654 -0.04705 -616.04273 -333.69595 121.29360 -0.00505 0.00000 0.00000 0.00000 + C 2.68348 4.44217 2.69335 0.02884 -0.04909 -0.00438 164.61641 341.34750 154.37546 -0.00367 0.00000 0.00000 0.00000 + C 3.60393 1.77525 1.79663 -0.00797 0.00900 -0.01026 594.08662 -73.34264 202.88303 0.00406 0.00000 0.00000 0.00000 + C 4.50156 2.67201 2.73177 -0.00794 0.00208 -0.03283 644.18934 -215.60574 917.45941 -0.00812 0.00000 0.00000 0.00000 + C 3.58919 -0.03394 0.03636 -0.02028 0.02016 -0.00417 -155.55503 -17.98978 -23.36772 0.00877 0.00000 0.00000 0.00000 + C 4.46270 0.89813 0.86904 0.00516 -0.03064 0.02778 982.00442 -31.32011 -200.27278 0.00075 0.00000 0.00000 0.00000 +16 +time= 543.000 (fs) Energy= -92.34063 (Hartree) Temperature= 276.574 (Given Temp.= 652.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00995 3.56677 3.56877 -0.01747 0.00906 -0.02047 -668.43888 344.65775 -851.95004 -0.00801 0.00000 0.00000 0.00000 + C 0.86723 4.50196 4.42112 0.00455 -0.04257 0.03244 -172.29851 -792.68655 120.21803 0.00022 0.00000 0.00000 0.00000 + C -0.02883 1.77787 1.77421 -0.01350 0.02849 -0.02257 279.55047 357.13681 58.02660 -0.00118 0.00000 0.00000 0.00000 + C 0.87779 2.69258 2.62954 -0.03731 -0.01727 0.02134 37.47584 340.44237 665.28226 0.01152 0.00000 0.00000 0.00000 + C 1.76436 0.06945 1.79935 -0.00219 -0.03119 -0.02711 -125.61623 -295.69773 -566.19485 0.00104 0.00000 0.00000 0.00000 + C 2.65576 0.93110 2.63737 0.01144 -0.01348 0.02518 -641.75717 544.15304 -176.64511 0.00695 0.00000 0.00000 0.00000 + C 1.69784 1.79448 3.48791 0.04958 0.00603 0.02428 -88.07644 174.18065 333.56456 -0.00437 0.00000 0.00000 0.00000 + C 2.60635 2.67551 4.42485 0.00717 0.00222 0.01939 -778.25970 303.68147 47.37033 -0.00578 0.00000 0.00000 0.00000 + C 1.82515 1.73448 0.00380 -0.02381 0.03267 0.00874 122.70463 -108.66367 -788.87599 0.00395 0.00000 0.00000 0.00000 + C 2.66892 2.61057 0.89946 0.04200 0.01811 0.01595 453.78015 -562.23178 253.41771 -0.00187 0.00000 0.00000 0.00000 + C 1.81179 3.49362 1.81669 -0.00312 0.05589 -0.04497 -692.97416 -105.25818 -72.40920 -0.00564 0.00000 0.00000 0.00000 + C 2.68638 4.44361 2.69475 0.02625 -0.04978 -0.01130 289.17100 144.30185 140.07239 -0.00260 0.00000 0.00000 0.00000 + C 3.60968 1.77487 1.79828 -0.00701 0.00847 -0.00909 575.11085 -37.44929 165.14124 0.00468 0.00000 0.00000 0.00000 + C 4.50782 2.66989 2.73979 -0.01378 0.00437 -0.04111 626.57715 -212.18595 802.83719 -0.00882 0.00000 0.00000 0.00000 + C 3.58675 -0.03328 0.03595 -0.01647 0.02090 -0.00123 -244.47786 65.95812 -41.17286 0.00891 0.00000 0.00000 0.00000 + C 4.47297 0.89652 0.86815 -0.00563 -0.03189 0.02987 1027.52885 -160.33893 -88.68226 0.00102 0.00000 0.00000 0.00000 +16 +time= 544.000 (fs) Energy= -92.34281 (Hartree) Temperature= 317.780 (Given Temp.= 651.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01755 3.57069 3.55917 -0.01526 0.00554 -0.00894 -759.48817 391.71839 -960.04536 -0.00726 0.00000 0.00000 0.00000 + C 0.86565 4.49204 4.42371 0.00360 -0.03232 0.02209 -157.98210 -991.97724 259.47682 0.00059 0.00000 0.00000 0.00000 + C -0.02653 1.78273 1.77386 -0.01404 0.02277 -0.01876 230.20958 485.92400 -34.81426 -0.00205 0.00000 0.00000 0.00000 + C 0.87661 2.69535 2.63726 -0.03961 -0.01609 0.01282 -118.02142 277.09999 772.45040 0.01137 0.00000 0.00000 0.00000 + C 1.76298 0.06511 1.79241 -0.00371 -0.02808 -0.01777 -138.29424 -434.20610 -694.54213 0.00181 0.00000 0.00000 0.00000 + C 2.64965 0.93612 2.63661 0.01536 -0.01537 0.01918 -610.96999 502.04603 -75.67288 0.00501 0.00000 0.00000 0.00000 + C 1.69902 1.79652 3.49235 0.04800 0.00660 0.02343 117.12816 204.04446 444.28839 -0.00413 0.00000 0.00000 0.00000 + C 2.59866 2.67871 4.42615 0.01558 0.00027 0.01744 -768.96445 320.98954 130.01962 -0.00630 0.00000 0.00000 0.00000 + C 1.82541 1.73474 -0.00393 -0.01930 0.02537 0.02333 26.01582 25.32797 -772.92868 0.00477 0.00000 0.00000 0.00000 + C 2.67533 2.60556 0.90273 0.03405 0.02269 0.00828 641.54452 -501.22725 327.09703 -0.00212 0.00000 0.00000 0.00000 + C 1.80454 3.49488 1.81406 0.00815 0.05172 -0.04006 -724.54192 126.07496 -262.54225 -0.00603 0.00000 0.00000 0.00000 + C 2.69044 4.44301 2.69572 0.02136 -0.04629 -0.01815 406.59647 -60.41622 96.59751 -0.00142 0.00000 0.00000 0.00000 + C 3.61529 1.77484 1.79960 -0.00563 0.00707 -0.00684 560.75937 -2.97924 131.58658 0.00508 0.00000 0.00000 0.00000 + C 4.51367 2.66790 2.74631 -0.02007 0.00703 -0.04843 585.20816 -199.48015 652.01204 -0.00930 0.00000 0.00000 0.00000 + C 3.58354 -0.03173 0.03548 -0.01182 0.01995 0.00141 -320.13163 155.23414 -47.24478 0.00876 0.00000 0.00000 0.00000 + C 4.48328 0.89354 0.86849 -0.01612 -0.03075 0.03038 1030.93183 -298.17329 34.26195 0.00122 0.00000 0.00000 0.00000 +16 +time= 545.000 (fs) Energy= -92.34481 (Hartree) Temperature= 365.486 (Given Temp.= 651.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02600 3.57495 3.54893 -0.01184 0.00105 0.00384 -844.92648 425.91008 -1024.31854 -0.00629 0.00000 0.00000 0.00000 + C 0.86417 4.48049 4.42731 0.00179 -0.01984 0.01032 -147.48282 -1155.36780 359.53827 0.00105 0.00000 0.00000 0.00000 + C -0.02475 1.78868 1.77272 -0.01378 0.01484 -0.01355 177.64787 594.99921 -114.29949 -0.00277 0.00000 0.00000 0.00000 + C 0.87373 2.69753 2.64574 -0.03914 -0.01330 0.00275 -287.55868 217.37653 848.02144 0.01060 0.00000 0.00000 0.00000 + C 1.76140 0.05947 1.78452 -0.00496 -0.02413 -0.00678 -157.86089 -564.15588 -788.37218 0.00261 0.00000 0.00000 0.00000 + C 2.64401 0.94063 2.63664 0.01879 -0.01646 0.01204 -563.86411 451.65853 2.77947 0.00296 0.00000 0.00000 0.00000 + C 1.70223 1.79889 3.49790 0.04403 0.00608 0.02262 321.50125 237.39652 555.14272 -0.00381 0.00000 0.00000 0.00000 + C 2.59141 2.68203 4.42822 0.02410 -0.00153 0.01438 -725.36415 331.11226 206.94950 -0.00658 0.00000 0.00000 0.00000 + C 1.82486 1.73606 -0.01090 -0.01280 0.01570 0.03662 -54.30551 132.39064 -696.67154 0.00548 0.00000 0.00000 0.00000 + C 2.68335 2.60136 0.90645 0.02374 0.02751 -0.00053 802.17728 -420.17967 371.14461 -0.00221 0.00000 0.00000 0.00000 + C 1.79743 3.49834 1.80968 0.01862 0.04400 -0.03230 -710.83813 346.44409 -437.71881 -0.00608 0.00000 0.00000 0.00000 + C 2.69552 4.44045 2.69595 0.01437 -0.03887 -0.02435 507.41536 -256.22500 23.36534 -0.00021 0.00000 0.00000 0.00000 + C 3.62082 1.77511 1.80067 -0.00404 0.00490 -0.00387 552.77312 26.53342 106.75061 0.00521 0.00000 0.00000 0.00000 + C 4.51885 2.66614 2.75099 -0.02640 0.00981 -0.05414 517.35370 -175.61635 467.42346 -0.00951 0.00000 0.00000 0.00000 + C 3.57976 -0.02930 0.03505 -0.00646 0.01735 0.00360 -378.82828 243.20432 -42.48651 0.00824 0.00000 0.00000 0.00000 + C 4.49320 0.88919 0.87012 -0.02577 -0.02687 0.02910 992.16047 -435.48090 162.75163 0.00132 0.00000 0.00000 0.00000 +16 +time= 546.000 (fs) Energy= -92.34585 (Hartree) Temperature= 409.258 (Given Temp.= 651.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03519 3.57938 3.53855 -0.00725 -0.00424 0.01705 -919.58868 442.81896 -1038.33588 -0.00516 0.00000 0.00000 0.00000 + C 0.86273 4.46776 4.43144 -0.00072 -0.00581 -0.00201 -144.37345 -1272.74028 413.50988 0.00157 0.00000 0.00000 0.00000 + C -0.02350 1.79543 1.77097 -0.01266 0.00530 -0.00753 124.99922 674.73592 -174.44070 -0.00334 0.00000 0.00000 0.00000 + C 0.86913 2.69920 2.65459 -0.03592 -0.00922 -0.00808 -460.31580 167.92128 884.62237 0.00932 0.00000 0.00000 0.00000 + C 1.75957 0.05265 1.77612 -0.00600 -0.01936 0.00524 -183.38454 -682.09131 -840.00491 0.00330 0.00000 0.00000 0.00000 + C 2.63899 0.94459 2.63718 0.02157 -0.01674 0.00430 -501.71736 395.87579 53.43174 0.00096 0.00000 0.00000 0.00000 + C 1.70739 1.80159 3.50457 0.03774 0.00450 0.02150 515.63866 269.83810 666.48917 -0.00348 0.00000 0.00000 0.00000 + C 2.58495 2.68537 4.43096 0.03248 -0.00326 0.01040 -645.72332 334.41499 273.45467 -0.00653 0.00000 0.00000 0.00000 + C 1.82377 1.73808 -0.01653 -0.00505 0.00457 0.04742 -109.67362 202.08567 -563.52578 0.00606 0.00000 0.00000 0.00000 + C 2.69261 2.59818 0.91024 0.01165 0.03223 -0.00981 925.36061 -317.21048 379.92197 -0.00225 0.00000 0.00000 0.00000 + C 1.79090 3.50375 1.80382 0.02807 0.03312 -0.02207 -653.74310 541.18636 -586.08952 -0.00561 0.00000 0.00000 0.00000 + C 2.70134 4.43618 2.69517 0.00560 -0.02801 -0.02935 582.59195 -426.92712 -78.02813 0.00098 0.00000 0.00000 0.00000 + C 3.62634 1.77559 1.80161 -0.00259 0.00218 -0.00054 552.06745 47.80662 93.74950 0.00498 0.00000 0.00000 0.00000 + C 4.52307 2.66474 2.75353 -0.03212 0.01229 -0.05769 421.79257 -139.70627 254.12153 -0.00936 0.00000 0.00000 0.00000 + C 3.57558 -0.02607 0.03477 -0.00070 0.01324 0.00522 -417.17799 323.11005 -28.57941 0.00728 0.00000 0.00000 0.00000 + C 4.50234 0.88358 0.87302 -0.03419 -0.02024 0.02597 913.24739 -561.11828 289.70349 0.00128 0.00000 0.00000 0.00000 +16 +time= 547.000 (fs) Energy= -92.34541 (Hartree) Temperature= 439.576 (Given Temp.= 650.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04497 3.58376 3.52856 -0.00176 -0.00991 0.02973 -978.24253 438.45809 -998.64905 -0.00383 0.00000 0.00000 0.00000 + C 0.86121 4.45439 4.43562 -0.00362 0.00894 -0.01396 -151.80977 -1336.35900 417.74536 0.00206 0.00000 0.00000 0.00000 + C -0.02274 1.80260 1.76886 -0.01092 -0.00517 -0.00132 75.69099 717.54893 -211.42387 -0.00370 0.00000 0.00000 0.00000 + C 0.86288 2.70055 2.66337 -0.03017 -0.00456 -0.01875 -625.24036 134.24937 877.88098 0.00770 0.00000 0.00000 0.00000 + C 1.75743 0.04480 1.76769 -0.00681 -0.01393 0.01742 -214.18689 -784.46954 -843.81515 0.00373 0.00000 0.00000 0.00000 + C 2.63473 0.94797 2.63791 0.02355 -0.01624 -0.00324 -426.54321 337.59779 73.13857 -0.00087 0.00000 0.00000 0.00000 + C 1.71429 1.80456 3.51234 0.02931 0.00198 0.01969 689.92069 296.88512 777.19550 -0.00321 0.00000 0.00000 0.00000 + C 2.57966 2.68868 4.43421 0.04036 -0.00495 0.00595 -529.16156 330.84400 325.51749 -0.00613 0.00000 0.00000 0.00000 + C 1.82242 1.74036 -0.02035 0.00313 -0.00689 0.05481 -134.20221 227.32161 -381.75108 0.00650 0.00000 0.00000 0.00000 + C 2.70264 2.59627 0.91375 -0.00139 0.03629 -0.01870 1002.71341 -191.78186 350.41235 -0.00231 0.00000 0.00000 0.00000 + C 1.78534 3.51072 1.79686 0.03627 0.01964 -0.00995 -555.95957 696.68280 -696.75114 -0.00452 0.00000 0.00000 0.00000 + C 2.70758 4.43060 2.69313 -0.00426 -0.01468 -0.03270 624.02491 -557.75961 -203.64253 0.00211 0.00000 0.00000 0.00000 + C 3.63192 1.77617 1.80255 -0.00159 -0.00081 0.00269 558.17797 58.28868 94.35110 0.00426 0.00000 0.00000 0.00000 + C 4.52607 2.66382 2.75373 -0.03656 0.01393 -0.05847 299.94385 -92.52952 19.73687 -0.00876 0.00000 0.00000 0.00000 + C 3.57125 -0.02218 0.03469 0.00523 0.00793 0.00610 -432.91318 388.46767 -7.55001 0.00585 0.00000 0.00000 0.00000 + C 4.51031 0.87694 0.87709 -0.04101 -0.01109 0.02106 797.78746 -663.44451 407.60464 0.00112 0.00000 0.00000 0.00000 +16 +time= 548.000 (fs) Energy= -92.34337 (Hartree) Temperature= 450.977 (Given Temp.= 650.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05514 3.58787 3.51950 0.00439 -0.01559 0.04096 -1016.66759 410.64983 -905.60206 -0.00225 0.00000 0.00000 0.00000 + C 0.85950 4.44098 4.43934 -0.00640 0.02363 -0.02465 -171.76238 -1341.38624 372.28776 0.00234 0.00000 0.00000 0.00000 + C -0.02242 1.80979 1.76662 -0.00872 -0.01578 0.00453 32.29922 718.51951 -223.77319 -0.00381 0.00000 0.00000 0.00000 + C 0.85516 2.70174 2.67164 -0.02221 0.00001 -0.02825 -771.75128 119.22398 826.91012 0.00584 0.00000 0.00000 0.00000 + C 1.75493 0.03612 1.75971 -0.00752 -0.00785 0.02877 -249.54227 -868.03449 -797.55062 0.00388 0.00000 0.00000 0.00000 + C 2.63131 0.95077 2.63852 0.02455 -0.01511 -0.00980 -341.13196 279.96649 61.74905 -0.00241 0.00000 0.00000 0.00000 + C 1.72264 1.80770 3.52119 0.01916 -0.00120 0.01685 835.02464 314.50507 884.51846 -0.00302 0.00000 0.00000 0.00000 + C 2.57589 2.69188 4.43782 0.04725 -0.00657 0.00142 -376.40428 320.44007 360.76230 -0.00541 0.00000 0.00000 0.00000 + C 1.82117 1.74241 -0.02199 0.01056 -0.01733 0.05808 -125.26604 205.47452 -163.76015 0.00676 0.00000 0.00000 0.00000 + C 2.71292 2.59581 0.91658 -0.01454 0.03930 -0.02644 1028.79675 -45.58563 282.89544 -0.00247 0.00000 0.00000 0.00000 + C 1.78112 3.51873 1.78925 0.04302 0.00460 0.00319 -421.21671 801.20029 -760.76042 -0.00281 0.00000 0.00000 0.00000 + C 2.71384 4.42423 2.68966 -0.01452 0.00003 -0.03402 626.04007 -637.25032 -347.56348 0.00317 0.00000 0.00000 0.00000 + C 3.63761 1.77674 1.80363 -0.00138 -0.00379 0.00528 569.29363 56.60329 108.55976 0.00305 0.00000 0.00000 0.00000 + C 4.52763 2.66345 2.75147 -0.03905 0.01423 -0.05594 155.99410 -37.07330 -225.30128 -0.00774 0.00000 0.00000 0.00000 + C 3.56701 -0.01784 0.03487 0.01101 0.00196 0.00598 -424.63392 434.00114 17.72104 0.00404 0.00000 0.00000 0.00000 + C 4.51682 0.86963 0.88218 -0.04593 0.00004 0.01463 650.92804 -731.25417 508.90727 0.00087 0.00000 0.00000 0.00000 +16 +time= 549.000 (fs) Energy= -92.34007 (Hartree) Temperature= 443.853 (Given Temp.= 650.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06546 3.59145 3.51187 0.01089 -0.02067 0.04986 -1031.47395 358.46015 -763.32924 -0.00038 0.00000 0.00000 0.00000 + C 0.85745 4.42812 4.44215 -0.00855 0.03734 -0.03319 -204.21866 -1286.22823 280.77304 0.00219 0.00000 0.00000 0.00000 + C -0.02245 1.81654 1.76450 -0.00627 -0.02577 0.00945 -3.19756 675.60696 -212.23495 -0.00359 0.00000 0.00000 0.00000 + C 0.84626 2.70297 2.67899 -0.01252 0.00390 -0.03569 -890.31323 123.03871 735.14847 0.00386 0.00000 0.00000 0.00000 + C 1.75204 0.02683 1.75268 -0.00800 -0.00133 0.03832 -289.24871 -929.63652 -702.95690 0.00385 0.00000 0.00000 0.00000 + C 2.62882 0.95302 2.63875 0.02442 -0.01359 -0.01468 -249.06155 225.48646 22.44599 -0.00366 0.00000 0.00000 0.00000 + C 1.73207 1.81090 3.53103 0.00783 -0.00480 0.01258 943.03050 319.61192 984.17486 -0.00300 0.00000 0.00000 0.00000 + C 2.57399 2.69491 4.44160 0.05280 -0.00808 -0.00268 -190.09507 303.20783 378.42192 -0.00447 0.00000 0.00000 0.00000 + C 1.82032 1.74380 -0.02124 0.01631 -0.02561 0.05689 -84.90167 139.22127 74.76746 0.00679 0.00000 0.00000 0.00000 + C 2.72294 2.59699 0.91839 -0.02686 0.04061 -0.03222 1001.52946 117.91899 180.89097 -0.00282 0.00000 0.00000 0.00000 + C 1.77858 3.52720 1.78152 0.04791 -0.01090 0.01621 -254.17702 846.64975 -772.45418 -0.00061 0.00000 0.00000 0.00000 + C 2.71970 4.41765 2.68464 -0.02427 0.01479 -0.03294 585.61989 -658.16413 -502.06807 0.00410 0.00000 0.00000 0.00000 + C 3.64343 1.77716 1.80498 -0.00233 -0.00637 0.00669 582.26230 42.37811 134.16305 0.00154 0.00000 0.00000 0.00000 + C 4.52760 2.66366 2.74679 -0.03915 0.01281 -0.04985 -2.92188 21.35457 -467.93238 -0.00641 0.00000 0.00000 0.00000 + C 3.56309 -0.01328 0.03530 0.01621 -0.00417 0.00471 -392.19521 456.32017 43.28389 0.00197 0.00000 0.00000 0.00000 + C 4.52162 0.86208 0.88805 -0.04871 0.01226 0.00722 479.36237 -755.22603 586.90610 0.00064 0.00000 0.00000 0.00000 +16 +time= 550.000 (fs) Energy= -92.33621 (Hartree) Temperature= 424.413 (Given Temp.= 649.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07566 3.59429 3.50607 0.01738 -0.02463 0.05564 -1020.51183 283.58804 -579.69148 0.00173 0.00000 0.00000 0.00000 + C 0.85498 4.41639 4.44366 -0.00967 0.04907 -0.03880 -247.00057 -1172.85411 150.55386 0.00154 0.00000 0.00000 0.00000 + C -0.02275 1.82244 1.76270 -0.00382 -0.03446 0.01295 -29.58190 590.00645 -179.88319 -0.00310 0.00000 0.00000 0.00000 + C 0.83653 2.70440 2.68509 -0.00163 0.00650 -0.04041 -973.02253 143.47533 609.78986 0.00196 0.00000 0.00000 0.00000 + C 1.74871 0.01716 1.74702 -0.00820 0.00563 0.04513 -332.59802 -966.81397 -565.82199 0.00379 0.00000 0.00000 0.00000 + C 2.62728 0.95478 2.63836 0.02311 -0.01196 -0.01737 -154.72365 175.84859 -38.69674 -0.00467 0.00000 0.00000 0.00000 + C 1.74215 1.81400 3.54173 -0.00405 -0.00844 0.00682 1007.93330 310.15382 1070.19727 -0.00319 0.00000 0.00000 0.00000 + C 2.57425 2.69771 4.44540 0.05658 -0.00943 -0.00599 25.54154 279.38453 379.77552 -0.00332 0.00000 0.00000 0.00000 + C 1.82013 1.74416 -0.01808 0.01959 -0.03078 0.05134 -19.12782 36.14770 316.31121 0.00651 0.00000 0.00000 0.00000 + C 2.73216 2.59991 0.91890 -0.03757 0.03986 -0.03544 922.54768 292.53843 51.38192 -0.00337 0.00000 0.00000 0.00000 + C 1.77797 3.53549 1.77422 0.05047 -0.02555 0.02798 -61.25605 829.36385 -730.63805 0.00177 0.00000 0.00000 0.00000 + C 2.72473 4.41146 2.67806 -0.03264 0.02825 -0.02919 503.47620 -618.38349 -657.73491 0.00484 0.00000 0.00000 0.00000 + C 3.64936 1.77733 1.80664 -0.00473 -0.00829 0.00649 592.25465 16.90181 166.66738 -0.00007 0.00000 0.00000 0.00000 + C 4.52592 2.66442 2.73986 -0.03667 0.00956 -0.04012 -167.53352 75.84350 -693.54156 -0.00478 0.00000 0.00000 0.00000 + C 3.55971 -0.00874 0.03595 0.02051 -0.00982 0.00213 -337.25236 454.13652 64.37974 -0.00022 0.00000 0.00000 0.00000 + C 4.52453 0.85478 0.89442 -0.04909 0.02465 -0.00046 290.85486 -729.33701 636.95114 0.00057 0.00000 0.00000 0.00000 +16 +time= 551.000 (fs) Energy= -92.33259 (Hartree) Temperature= 402.404 (Given Temp.= 649.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08549 3.59619 3.50241 0.02351 -0.02685 0.05772 -982.96269 189.86102 -366.09249 0.00392 0.00000 0.00000 0.00000 + C 0.85202 4.40632 4.44358 -0.00948 0.05814 -0.04110 -296.22690 -1007.50016 -7.56865 0.00046 0.00000 0.00000 0.00000 + C -0.02322 1.82710 1.76138 -0.00155 -0.04122 0.01477 -46.58143 465.64185 -131.86425 -0.00240 0.00000 0.00000 0.00000 + C 0.82639 2.70616 2.68970 0.00995 0.00759 -0.04218 -1013.77625 175.81038 460.92742 0.00021 0.00000 0.00000 0.00000 + C 1.74493 0.00739 1.74306 -0.00786 0.01288 0.04857 -378.60854 -976.99740 -395.93573 0.00365 0.00000 0.00000 0.00000 + C 2.62665 0.95610 2.63723 0.02060 -0.01050 -0.01750 -62.79198 131.64633 -113.29332 -0.00553 0.00000 0.00000 0.00000 + C 1.75241 1.81686 3.55309 -0.01562 -0.01180 -0.00031 1026.23980 285.46721 1136.12002 -0.00348 0.00000 0.00000 0.00000 + C 2.57689 2.70020 4.44908 0.05815 -0.01053 -0.00813 264.55907 249.44056 367.67172 -0.00197 0.00000 0.00000 0.00000 + C 1.82076 1.74324 -0.01265 0.02018 -0.03245 0.04179 62.72459 -92.10036 543.15661 0.00579 0.00000 0.00000 0.00000 + C 2.74013 2.60462 0.91794 -0.04594 0.03671 -0.03562 796.85995 470.40287 -96.06997 -0.00407 0.00000 0.00000 0.00000 + C 1.77946 3.54300 1.76783 0.05020 -0.03813 0.03739 149.01449 750.84486 -638.65874 0.00412 0.00000 0.00000 0.00000 + C 2.72857 4.40625 2.67002 -0.03882 0.03939 -0.02257 383.89239 -521.22611 -803.72562 0.00532 0.00000 0.00000 0.00000 + C 3.65529 1.77716 1.80864 -0.00869 -0.00928 0.00449 593.20123 -17.41577 199.60727 -0.00160 0.00000 0.00000 0.00000 + C 4.52265 2.66560 2.73099 -0.03181 0.00471 -0.02711 -327.53707 118.65825 -886.77011 -0.00280 0.00000 0.00000 0.00000 + C 3.55709 -0.00445 0.03670 0.02368 -0.01447 -0.00193 -262.63920 428.65674 75.39706 -0.00238 0.00000 0.00000 0.00000 + C 4.52547 0.84827 0.90099 -0.04676 0.03587 -0.00762 94.63254 -651.19026 657.09878 0.00076 0.00000 0.00000 0.00000 +16 +time= 552.000 (fs) Energy= -92.32980 (Hartree) Temperature= 387.558 (Given Temp.= 649.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09468 3.59702 3.50105 0.02899 -0.02704 0.05572 -919.52864 83.69662 -136.57176 0.00592 0.00000 0.00000 0.00000 + C 0.84855 4.39832 4.44177 -0.00792 0.06393 -0.03979 -346.80137 -799.27202 -181.03312 -0.00089 0.00000 0.00000 0.00000 + C -0.02376 1.83019 1.76063 0.00047 -0.04563 0.01481 -54.73779 308.97364 -74.63185 -0.00151 0.00000 0.00000 0.00000 + C 0.81631 2.70830 2.69269 0.02174 0.00692 -0.04092 -1008.50998 214.10381 299.89566 -0.00141 0.00000 0.00000 0.00000 + C 1.74067 -0.00219 1.74100 -0.00680 0.02023 0.04816 -425.32848 -958.16894 -205.99665 0.00332 0.00000 0.00000 0.00000 + C 2.62687 0.95702 2.63532 0.01694 -0.00947 -0.01501 21.72392 92.21130 -191.22889 -0.00624 0.00000 0.00000 0.00000 + C 1.76239 1.81932 3.56485 -0.02628 -0.01456 -0.00855 997.70461 246.10919 1175.78225 -0.00377 0.00000 0.00000 0.00000 + C 2.58208 2.70234 4.45254 0.05700 -0.01138 -0.00895 518.97730 214.12701 346.56663 -0.00045 0.00000 0.00000 0.00000 + C 1.82226 1.74092 -0.00526 0.01813 -0.03058 0.02902 149.98758 -232.03774 738.55996 0.00452 0.00000 0.00000 0.00000 + C 2.74646 2.61104 0.91544 -0.05154 0.03107 -0.03255 632.41110 641.96109 -249.65408 -0.00477 0.00000 0.00000 0.00000 + C 1.78312 3.54918 1.76279 0.04656 -0.04757 0.04345 365.80225 617.49821 -504.55422 0.00621 0.00000 0.00000 0.00000 + C 2.73092 4.40251 2.66074 -0.04230 0.04735 -0.01316 234.45106 -374.30810 -928.00010 0.00553 0.00000 0.00000 0.00000 + C 3.66107 1.77658 1.81089 -0.01422 -0.00926 0.00061 578.14988 -57.11780 225.55711 -0.00292 0.00000 0.00000 0.00000 + C 4.51791 2.66703 2.72066 -0.02502 -0.00132 -0.01150 -473.22353 142.75292 -1033.15350 -0.00032 0.00000 0.00000 0.00000 + C 3.55536 -0.00062 0.03740 0.02548 -0.01766 -0.00734 -172.38603 383.25776 69.84072 -0.00441 0.00000 0.00000 0.00000 + C 4.52449 0.84303 0.90748 -0.04152 0.04478 -0.01362 -98.69189 -523.78694 648.62184 0.00119 0.00000 0.00000 0.00000 +16 +time= 553.000 (fs) Energy= -92.32801 (Hartree) Temperature= 385.913 (Given Temp.= 648.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10300 3.59675 3.50198 0.03363 -0.02482 0.04957 -831.83770 -26.99883 92.90867 0.00758 0.00000 0.00000 0.00000 + C 0.84462 4.39272 4.43821 -0.00515 0.06612 -0.03493 -393.10670 -559.93797 -355.50182 -0.00236 0.00000 0.00000 0.00000 + C -0.02431 1.83147 1.76048 0.00227 -0.04734 0.01305 -54.72911 128.42064 -15.13421 -0.00043 0.00000 0.00000 0.00000 + C 0.80676 2.71082 2.69408 0.03321 0.00451 -0.03691 -954.67751 251.31641 138.68688 -0.00293 0.00000 0.00000 0.00000 + C 1.73597 -0.01128 1.74089 -0.00465 0.02753 0.04394 -469.83285 -908.83848 -10.98741 0.00278 0.00000 0.00000 0.00000 + C 2.62781 0.95758 2.63270 0.01222 -0.00906 -0.01009 93.97135 55.83520 -261.71267 -0.00682 0.00000 0.00000 0.00000 + C 1.77163 1.82126 3.57669 -0.03524 -0.01646 -0.01729 924.49347 194.07365 1183.76034 -0.00391 0.00000 0.00000 0.00000 + C 2.58987 2.70409 4.45576 0.05297 -0.01197 -0.00847 778.62190 174.28367 321.78302 0.00112 0.00000 0.00000 0.00000 + C 1.82458 1.73723 0.00362 0.01388 -0.02562 0.01403 232.04827 -369.51272 888.39488 0.00258 0.00000 0.00000 0.00000 + C 2.75085 2.61901 0.91148 -0.05427 0.02296 -0.02630 439.12260 796.96119 -396.21756 -0.00531 0.00000 0.00000 0.00000 + C 1.78887 3.55358 1.75938 0.03922 -0.05306 0.04555 575.70899 440.32619 -340.57479 0.00790 0.00000 0.00000 0.00000 + C 2.73157 4.40062 2.65056 -0.04284 0.05162 -0.00125 65.13575 -188.84746 -1018.34391 0.00549 0.00000 0.00000 0.00000 + C 3.66647 1.77560 1.81326 -0.02101 -0.00820 -0.00489 540.01899 -98.19890 236.47736 -0.00391 0.00000 0.00000 0.00000 + C 4.51195 2.66846 2.70946 -0.01697 -0.00775 0.00576 -596.28070 142.60256 -1120.43522 0.00270 0.00000 0.00000 0.00000 + C 3.55465 0.00261 0.03781 0.02595 -0.01922 -0.01373 -71.44497 323.29799 41.43634 -0.00623 0.00000 0.00000 0.00000 + C 4.52171 0.83949 0.91363 -0.03335 0.05039 -0.01783 -277.21179 -354.78314 615.46010 0.00177 0.00000 0.00000 0.00000 +16 +time= 554.000 (fs) Energy= -92.32695 (Hartree) Temperature= 397.731 (Given Temp.= 648.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11023 3.59543 3.50503 0.03740 -0.02026 0.03943 -722.35308 -132.55847 305.40409 0.00884 0.00000 0.00000 0.00000 + C 0.84032 4.38969 4.43305 -0.00145 0.06467 -0.02686 -430.02208 -302.87826 -516.59466 -0.00380 0.00000 0.00000 0.00000 + C -0.02478 1.83081 1.76088 0.00396 -0.04613 0.00969 -47.24031 -66.01309 39.23269 0.00080 0.00000 0.00000 0.00000 + C 0.79824 2.71362 2.69397 0.04384 0.00045 -0.03058 -851.73093 280.16297 -11.53524 -0.00441 0.00000 0.00000 0.00000 + C 1.73090 -0.01956 1.74263 -0.00118 0.03437 0.03634 -507.61815 -827.99847 173.73691 0.00200 0.00000 0.00000 0.00000 + C 2.62930 0.95778 2.62955 0.00661 -0.00933 -0.00320 149.16344 19.92065 -314.46201 -0.00732 0.00000 0.00000 0.00000 + C 1.77975 1.82258 3.58825 -0.04211 -0.01712 -0.02601 811.86687 132.31981 1156.79622 -0.00380 0.00000 0.00000 0.00000 + C 2.60019 2.70539 4.45875 0.04580 -0.01243 -0.00700 1032.13758 130.70267 298.52038 0.00264 0.00000 0.00000 0.00000 + C 1.82757 1.73231 0.01344 0.00797 -0.01816 -0.00205 299.57970 -491.74576 981.94857 -0.00004 0.00000 0.00000 0.00000 + C 2.75312 2.62825 0.90626 -0.05426 0.01272 -0.01730 227.45577 924.77017 -522.51745 -0.00556 0.00000 0.00000 0.00000 + C 1.79651 3.55592 1.75776 0.02810 -0.05430 0.04362 763.40716 233.89293 -161.88173 0.00904 0.00000 0.00000 0.00000 + C 2.73044 4.40083 2.63993 -0.04043 0.05205 0.01243 -112.85657 21.48123 -1063.21475 0.00529 0.00000 0.00000 0.00000 + C 3.67119 1.77424 1.81551 -0.02862 -0.00626 -0.01131 472.44591 -136.48475 225.00836 -0.00446 0.00000 0.00000 0.00000 + C 4.50504 2.66961 2.69806 -0.00835 -0.01398 0.02353 -690.92302 115.55668 -1139.70779 0.00614 0.00000 0.00000 0.00000 + C 3.55500 0.00516 0.03767 0.02521 -0.01904 -0.02054 35.18819 254.94651 -14.88564 -0.00775 0.00000 0.00000 0.00000 + C 4.51743 0.83793 0.91927 -0.02256 0.05214 -0.02021 -428.50048 -156.07482 564.15205 0.00239 0.00000 0.00000 0.00000 +16 +time= 555.000 (fs) Energy= -92.32598 (Hartree) Temperature= 417.489 (Given Temp.= 648.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11616 3.59320 3.50987 0.04027 -0.01350 0.02590 -593.55010 -223.13606 483.95020 0.00973 0.00000 0.00000 0.00000 + C 0.83579 4.38927 4.42654 0.00269 0.05969 -0.01604 -453.36037 -42.10579 -650.55441 -0.00512 0.00000 0.00000 0.00000 + C -0.02511 1.82818 1.76169 0.00570 -0.04195 0.00509 -32.43279 -263.04197 81.66598 0.00221 0.00000 0.00000 0.00000 + C 0.79123 2.71655 2.69256 0.05318 -0.00492 -0.02256 -700.95908 293.46004 -140.95482 -0.00590 0.00000 0.00000 0.00000 + C 1.72557 -0.02672 1.74597 0.00356 0.04040 0.02615 -532.93045 -716.07438 333.96488 0.00102 0.00000 0.00000 0.00000 + C 2.63113 0.95759 2.62615 0.00034 -0.01014 0.00497 183.05317 -18.46364 -340.56323 -0.00779 0.00000 0.00000 0.00000 + C 1.78642 1.82324 3.59919 -0.04649 -0.01645 -0.03405 666.82999 65.55905 1093.44103 -0.00348 0.00000 0.00000 0.00000 + C 2.61286 2.70623 4.46156 0.03567 -0.01285 -0.00500 1266.67914 83.68832 280.97485 0.00402 0.00000 0.00000 0.00000 + C 1.83103 1.72643 0.02357 0.00112 -0.00889 -0.01804 345.20315 -587.86243 1012.65907 -0.00313 0.00000 0.00000 0.00000 + C 2.75320 2.63841 0.90009 -0.05178 0.00071 -0.00612 7.77605 1015.62792 -616.41093 -0.00541 0.00000 0.00000 0.00000 + C 1.80563 3.55606 1.75792 0.01377 -0.05130 0.03814 912.50881 14.41451 15.59115 0.00959 0.00000 0.00000 0.00000 + C 2.72756 4.40325 2.62939 -0.03541 0.04865 0.02701 -287.84932 242.01802 -1053.38865 0.00500 0.00000 0.00000 0.00000 + C 3.67490 1.77256 1.81737 -0.03641 -0.00356 -0.01802 370.70068 -168.19546 186.34632 -0.00452 0.00000 0.00000 0.00000 + C 4.49750 2.67023 2.68720 0.00019 -0.01929 0.04041 -753.81475 61.38546 -1086.14447 0.00967 0.00000 0.00000 0.00000 + C 3.55643 0.00701 0.03664 0.02354 -0.01728 -0.02697 142.92034 185.00181 -102.10931 -0.00886 0.00000 0.00000 0.00000 + C 4.51202 0.83850 0.92429 -0.00990 0.04997 -0.02113 -540.77447 57.72460 501.53232 0.00297 0.00000 0.00000 0.00000 +16 +time= 556.000 (fs) Energy= -92.32447 (Hartree) Temperature= 436.642 (Given Temp.= 647.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12064 3.59030 3.51600 0.04235 -0.00509 0.00995 -448.08968 -289.10652 613.28020 0.01034 0.00000 0.00000 0.00000 + C 0.83118 4.39136 4.41909 0.00692 0.05157 -0.00326 -460.70380 208.20702 -745.00845 -0.00624 0.00000 0.00000 0.00000 + C -0.02520 1.82367 1.76276 0.00767 -0.03496 -0.00027 -9.73344 -450.73017 106.57827 0.00379 0.00000 0.00000 0.00000 + C 0.78618 2.71940 2.69014 0.06078 -0.01140 -0.01347 -505.46281 284.97778 -241.88266 -0.00740 0.00000 0.00000 0.00000 + C 1.72017 -0.03247 1.75055 0.00943 0.04523 0.01451 -539.89061 -574.94348 458.13127 -0.00013 0.00000 0.00000 0.00000 + C 2.63305 0.95697 2.62281 -0.00632 -0.01137 0.01362 192.01622 -61.81628 -333.56520 -0.00819 0.00000 0.00000 0.00000 + C 1.79140 1.82323 3.60914 -0.04824 -0.01430 -0.04085 498.14642 -0.97663 994.91337 -0.00305 0.00000 0.00000 0.00000 + C 2.62755 2.70656 4.46427 0.02303 -0.01323 -0.00309 1469.43781 33.08761 271.54364 0.00522 0.00000 0.00000 0.00000 + C 1.83467 1.71994 0.03335 -0.00622 0.00148 -0.03284 364.13228 -649.44084 978.35527 -0.00642 0.00000 0.00000 0.00000 + C 2.75110 2.64902 0.89342 -0.04722 -0.01244 0.00619 -210.42475 1060.70612 -667.58678 -0.00483 0.00000 0.00000 0.00000 + C 1.81572 3.55405 1.75969 -0.00290 -0.04449 0.03011 1008.22937 -201.27949 177.25078 0.00959 0.00000 0.00000 0.00000 + C 2.72307 4.40783 2.61957 -0.02827 0.04177 0.04136 -449.15937 457.48866 -982.80141 0.00464 0.00000 0.00000 0.00000 + C 3.67722 1.77066 1.81855 -0.04375 -0.00026 -0.02408 232.33692 -189.96792 118.06477 -0.00418 0.00000 0.00000 0.00000 + C 4.48966 2.67005 2.67759 0.00812 -0.02324 0.05506 -784.13040 -17.28568 -960.33644 0.01298 0.00000 0.00000 0.00000 + C 3.55891 0.00821 0.03444 0.02119 -0.01424 -0.03206 248.13978 119.90641 -220.05307 -0.00949 0.00000 0.00000 0.00000 + C 4.50597 0.84122 0.92862 0.00350 0.04419 -0.02120 -604.84393 271.17340 433.11644 0.00337 0.00000 0.00000 0.00000 +16 +time= 557.000 (fs) Energy= -92.32204 (Hartree) Temperature= 447.668 (Given Temp.= 647.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12353 3.58708 3.52282 0.04370 0.00421 -0.00721 -288.26340 -322.61371 681.33492 0.01074 0.00000 0.00000 0.00000 + C 0.82667 4.39570 4.41119 0.01088 0.04079 0.01049 -451.00326 434.94192 -790.22670 -0.00712 0.00000 0.00000 0.00000 + C -0.02498 1.81750 1.76386 0.00996 -0.02547 -0.00576 22.20709 -617.18268 110.04243 0.00542 0.00000 0.00000 0.00000 + C 0.78348 2.72189 2.68705 0.06626 -0.01849 -0.00408 -270.25277 249.12727 -308.92351 -0.00888 0.00000 0.00000 0.00000 + C 1.71494 -0.03655 1.75594 0.01594 0.04839 0.00267 -522.92289 -408.09964 538.87829 -0.00132 0.00000 0.00000 0.00000 + C 2.63478 0.95585 2.61991 -0.01300 -0.01276 0.02199 173.45212 -112.21503 -290.09606 -0.00845 0.00000 0.00000 0.00000 + C 1.79455 1.82261 3.61778 -0.04726 -0.01082 -0.04602 315.56059 -61.20835 864.62783 -0.00253 0.00000 0.00000 0.00000 + C 2.64384 2.70635 4.46697 0.00847 -0.01348 -0.00177 1628.81852 -21.16671 270.08339 0.00632 0.00000 0.00000 0.00000 + C 1.83820 1.71323 0.04217 -0.01363 0.01239 -0.04565 353.24747 -670.47078 881.19980 -0.00960 0.00000 0.00000 0.00000 + C 2.74691 2.65955 0.88672 -0.04097 -0.02592 0.01841 -418.71969 1053.25612 -669.63811 -0.00389 0.00000 0.00000 0.00000 + C 1.82610 3.55007 1.76281 -0.02056 -0.03456 0.02080 1038.61843 -397.43742 311.93974 0.00912 0.00000 0.00000 0.00000 + C 2.71719 4.41436 2.61107 -0.01963 0.03176 0.05423 -587.53645 653.40559 -849.67777 0.00421 0.00000 0.00000 0.00000 + C 3.67780 1.76867 1.81877 -0.05000 0.00352 -0.02871 57.44083 -198.91166 21.47304 -0.00353 0.00000 0.00000 0.00000 + C 4.48183 2.66890 2.66991 0.01519 -0.02556 0.06618 -783.06246 -115.91338 -768.42015 0.01580 0.00000 0.00000 0.00000 + C 3.56239 0.00886 0.03080 0.01839 -0.01026 -0.03497 348.09517 65.05247 -364.63446 -0.00980 0.00000 0.00000 0.00000 + C 4.49982 0.84591 0.93224 0.01638 0.03551 -0.02113 -615.67931 469.43600 362.03733 0.00350 0.00000 0.00000 0.00000 +16 +time= 558.000 (fs) Energy= -92.31884 (Hartree) Temperature= 448.023 (Given Temp.= 647.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12469 3.58389 3.52962 0.04422 0.01346 -0.02393 -116.20156 -318.62959 680.56460 0.01096 0.00000 0.00000 0.00000 + C 0.82242 4.40197 4.40339 0.01446 0.02819 0.02410 -424.63965 626.29384 -780.01793 -0.00781 0.00000 0.00000 0.00000 + C -0.02433 1.80999 1.76476 0.01250 -0.01417 -0.01069 65.20672 -751.32249 90.62188 0.00694 0.00000 0.00000 0.00000 + C 0.78345 2.72371 2.68365 0.06934 -0.02568 0.00494 -2.10390 182.03727 -339.39456 -0.01023 0.00000 0.00000 0.00000 + C 1.71016 -0.03876 1.76168 0.02250 0.04947 -0.00799 -478.29000 -221.16473 573.65197 -0.00253 0.00000 0.00000 0.00000 + C 2.63604 0.95414 2.61782 -0.01929 -0.01405 0.02915 126.01653 -170.77802 -209.66101 -0.00841 0.00000 0.00000 0.00000 + C 1.79585 1.82152 3.62486 -0.04368 -0.00635 -0.04929 129.59057 -109.38431 707.84463 -0.00195 0.00000 0.00000 0.00000 + C 2.66119 2.70556 4.46972 -0.00696 -0.01343 -0.00156 1735.18684 -78.81887 274.45534 0.00745 0.00000 0.00000 0.00000 + C 1.84131 1.70676 0.04943 -0.02088 0.02339 -0.05580 310.96621 -646.98713 726.71721 -0.01237 0.00000 0.00000 0.00000 + C 2.74081 2.66945 0.88051 -0.03328 -0.03889 0.02934 -609.97937 989.60708 -620.74329 -0.00272 0.00000 0.00000 0.00000 + C 1.83607 3.54447 1.76694 -0.03781 -0.02229 0.01159 996.77135 -560.45867 413.46185 0.00821 0.00000 0.00000 0.00000 + C 2.71023 4.42252 2.60450 -0.01006 0.01924 0.06436 -695.94154 816.07185 -657.30888 0.00367 0.00000 0.00000 0.00000 + C 3.67629 1.76674 1.81778 -0.05474 0.00760 -0.03126 -151.32242 -192.46950 -98.73573 -0.00269 0.00000 0.00000 0.00000 + C 4.47430 2.66661 2.66469 0.02123 -0.02615 0.07279 -752.88632 -228.72020 -522.03110 0.01792 0.00000 0.00000 0.00000 + C 3.56680 0.00911 0.02552 0.01526 -0.00575 -0.03500 440.83783 24.71791 -528.02623 -0.00989 0.00000 0.00000 0.00000 + C 4.49408 0.85231 0.93513 0.02749 0.02472 -0.02146 -573.21130 640.00556 288.60123 0.00345 0.00000 0.00000 0.00000 +16 +time= 559.000 (fs) Energy= -92.31551 (Hartree) Temperature= 442.293 (Given Temp.= 646.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12403 3.58114 3.53572 0.04365 0.02151 -0.03859 65.45008 -275.69156 609.82034 0.01087 0.00000 0.00000 0.00000 + C 0.81860 4.40970 4.39626 0.01761 0.01451 0.03636 -382.46455 773.41090 -712.56314 -0.00833 0.00000 0.00000 0.00000 + C -0.02312 1.80155 1.76526 0.01503 -0.00184 -0.01438 120.84373 -844.34685 49.64231 0.00841 0.00000 0.00000 0.00000 + C 0.78636 2.72453 2.68032 0.06981 -0.03241 0.01294 290.79447 81.78283 -333.40332 -0.01129 0.00000 0.00000 0.00000 + C 1.70611 -0.03898 1.76733 0.02846 0.04819 -0.01650 -404.51318 -21.70523 565.50663 -0.00372 0.00000 0.00000 0.00000 + C 2.63654 0.95177 2.61686 -0.02471 -0.01492 0.03454 50.01384 -237.56338 -95.55772 -0.00788 0.00000 0.00000 0.00000 + C 1.79536 1.82011 3.63017 -0.03775 -0.00135 -0.05060 -49.32039 -140.90690 531.13088 -0.00146 0.00000 0.00000 0.00000 + C 2.67902 2.70417 4.47252 -0.02244 -0.01264 -0.00274 1782.70331 -138.90832 280.21583 0.00844 0.00000 0.00000 0.00000 + C 1.84367 1.70100 0.05467 -0.02792 0.03405 -0.06273 236.44656 -576.63828 523.33503 -0.01443 0.00000 0.00000 0.00000 + C 2.73303 2.67814 0.87527 -0.02436 -0.05035 0.03777 -777.77927 869.32670 -524.07953 -0.00149 0.00000 0.00000 0.00000 + C 1.84488 3.53768 1.77175 -0.05323 -0.00856 0.00355 881.11560 -679.33956 480.96077 0.00692 0.00000 0.00000 0.00000 + C 2.70254 4.43186 2.60035 -0.00013 0.00480 0.07073 -769.41117 933.76431 -414.29342 0.00298 0.00000 0.00000 0.00000 + C 3.67239 1.76505 1.81543 -0.05764 0.01173 -0.03139 -389.46464 -168.70422 -235.05411 -0.00185 0.00000 0.00000 0.00000 + C 4.46734 2.66312 2.66232 0.02620 -0.02509 0.07414 -696.65740 -349.21623 -237.38611 0.01915 0.00000 0.00000 0.00000 + C 3.57205 0.00913 0.01853 0.01183 -0.00118 -0.03163 524.79988 1.69810 -699.19282 -0.00968 0.00000 0.00000 0.00000 + C 4.48926 0.86004 0.93723 0.03571 0.01276 -0.02245 -482.55688 773.03770 210.91837 0.00336 0.00000 0.00000 0.00000 +16 +time= 560.000 (fs) Energy= -92.31299 (Hartree) Temperature= 441.302 (Given Temp.= 646.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12150 3.57916 3.54047 0.04173 0.02726 -0.04964 252.96866 -197.04402 474.59559 0.01038 0.00000 0.00000 0.00000 + C 0.81535 4.41840 4.39036 0.02062 0.00063 0.04630 -325.40654 870.08574 -590.90484 -0.00866 0.00000 0.00000 0.00000 + C -0.02122 1.79264 1.76517 0.01717 0.01056 -0.01614 189.83296 -890.25850 -8.64117 0.00978 0.00000 0.00000 0.00000 + C 0.79235 2.72402 2.67738 0.06748 -0.03810 0.01948 599.16893 -51.34522 -293.58704 -0.01193 0.00000 0.00000 0.00000 + C 1.70309 -0.03717 1.77255 0.03336 0.04433 -0.02221 -302.56716 181.29826 521.69277 -0.00478 0.00000 0.00000 0.00000 + C 2.63602 0.94866 2.61732 -0.02875 -0.01519 0.03762 -52.21311 -311.22903 46.41029 -0.00678 0.00000 0.00000 0.00000 + C 1.79324 1.81858 3.63359 -0.02974 0.00371 -0.04998 -211.22843 -152.79833 341.55708 -0.00101 0.00000 0.00000 0.00000 + C 2.69671 2.70219 4.47533 -0.03695 -0.01074 -0.00534 1768.71656 -198.45587 281.61619 0.00906 0.00000 0.00000 0.00000 + C 1.84496 1.69641 0.05749 -0.03464 0.04392 -0.06609 129.10621 -458.65393 282.10552 -0.01556 0.00000 0.00000 0.00000 + C 2.72387 2.68510 0.87139 -0.01437 -0.05932 0.04270 -916.14839 696.10130 -387.92952 -0.00043 0.00000 0.00000 0.00000 + C 1.85184 3.53022 1.77693 -0.06566 0.00580 -0.00255 696.03593 -746.17958 518.05611 0.00544 0.00000 0.00000 0.00000 + C 2.69449 4.44183 2.59902 0.00976 -0.01067 0.07262 -804.92039 996.67040 -133.76838 0.00216 0.00000 0.00000 0.00000 + C 3.66588 1.76379 1.81165 -0.05852 0.01552 -0.02893 -650.90625 -126.55752 -378.19626 -0.00119 0.00000 0.00000 0.00000 + C 4.46116 2.65841 2.66297 0.03022 -0.02247 0.06988 -617.54880 -470.96603 65.60736 0.01939 0.00000 0.00000 0.00000 + C 3.57803 0.00910 0.00988 0.00812 0.00308 -0.02473 598.60267 -2.98987 -864.44689 -0.00913 0.00000 0.00000 0.00000 + C 4.48572 0.86866 0.93849 0.04039 0.00052 -0.02399 -353.49282 862.32220 125.83319 0.00325 0.00000 0.00000 0.00000 +16 +time= 561.000 (fs) Energy= -92.31217 (Hartree) Temperature= 458.755 (Given Temp.= 646.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11709 3.57826 3.54333 0.03824 0.02994 -0.05595 441.19860 -90.55263 286.89559 0.00936 0.00000 0.00000 0.00000 + C 0.81281 4.42754 4.38613 0.02371 -0.01253 0.05301 -253.35159 913.47809 -422.19136 -0.00870 0.00000 0.00000 0.00000 + C -0.01851 1.78378 1.76440 0.01847 0.02209 -0.01554 271.23714 -886.63635 -77.05979 0.01081 0.00000 0.00000 0.00000 + C 0.80148 2.72187 2.67514 0.06235 -0.04213 0.02399 912.42860 -214.62249 -224.56619 -0.01203 0.00000 0.00000 0.00000 + C 1.70133 -0.03339 1.77707 0.03681 0.03788 -0.02479 -175.57237 377.54459 452.24415 -0.00558 0.00000 0.00000 0.00000 + C 2.63426 0.94476 2.61940 -0.03097 -0.01450 0.03811 -176.31904 -389.64356 207.98951 -0.00517 0.00000 0.00000 0.00000 + C 1.78978 1.81714 3.63505 -0.02005 0.00827 -0.04765 -346.90896 -143.88254 146.25854 -0.00049 0.00000 0.00000 0.00000 + C 2.71365 2.69966 4.47806 -0.04980 -0.00732 -0.00925 1694.49880 -252.79936 272.35803 0.00921 0.00000 0.00000 0.00000 + C 1.84485 1.69347 0.05765 -0.04099 0.05259 -0.06563 -11.51514 -293.85245 15.86602 -0.01558 0.00000 0.00000 0.00000 + C 2.71367 2.68988 0.86914 -0.00365 -0.06490 0.04363 -1019.57244 477.79647 -225.03829 0.00034 0.00000 0.00000 0.00000 + C 1.85635 3.52266 1.78225 -0.07418 0.01997 -0.00655 450.54162 -755.98767 531.60643 0.00389 0.00000 0.00000 0.00000 + C 2.68648 4.45181 2.60069 0.01921 -0.02618 0.06965 -801.06152 998.13436 167.49162 0.00123 0.00000 0.00000 0.00000 + C 3.65659 1.76312 1.80647 -0.05720 0.01841 -0.02401 -928.75810 -66.48773 -517.89272 -0.00080 0.00000 0.00000 0.00000 + C 4.45598 2.65253 2.66662 0.03318 -0.01847 0.06006 -518.43132 -587.57636 364.56179 0.01865 0.00000 0.00000 0.00000 + C 3.58464 0.00920 -0.00021 0.00405 0.00670 -0.01441 660.70199 10.22218 -1008.96595 -0.00832 0.00000 0.00000 0.00000 + C 4.48373 0.87771 0.93880 0.04112 -0.01113 -0.02577 -199.11626 904.86542 30.44261 0.00317 0.00000 0.00000 0.00000 +16 +time= 562.000 (fs) Energy= -92.31355 (Hartree) Temperature= 506.513 (Given Temp.= 645.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11085 3.57858 3.54397 0.03317 0.02901 -0.05686 623.86047 32.23533 63.97903 0.00775 0.00000 0.00000 0.00000 + C 0.81116 4.43658 4.38396 0.02699 -0.02434 0.05588 -165.06860 904.05609 -217.55208 -0.00834 0.00000 0.00000 0.00000 + C -0.01489 1.77543 1.76294 0.01852 0.03192 -0.01230 362.19912 -834.78260 -146.18849 0.01123 0.00000 0.00000 0.00000 + C 0.81367 2.71785 2.67381 0.05428 -0.04385 0.02633 1219.46397 -402.75020 -133.36908 -0.01153 0.00000 0.00000 0.00000 + C 1.70105 -0.02783 1.78076 0.03869 0.02905 -0.02451 -28.18928 556.12931 369.01533 -0.00598 0.00000 0.00000 0.00000 + C 2.63110 0.94007 2.62320 -0.03108 -0.01269 0.03586 -315.83975 -469.14031 379.43684 -0.00322 0.00000 0.00000 0.00000 + C 1.78529 1.81599 3.63457 -0.00904 0.01183 -0.04373 -448.30477 -115.34681 -48.22111 0.00023 0.00000 0.00000 0.00000 + C 2.72929 2.69671 4.48052 -0.06026 -0.00228 -0.01410 1563.94345 -295.42461 246.40963 0.00879 0.00000 0.00000 0.00000 + C 1.84299 1.69262 0.05504 -0.04666 0.05938 -0.06117 -185.63184 -84.85755 -260.85753 -0.01451 0.00000 0.00000 0.00000 + C 2.70284 2.69214 0.86863 0.00718 -0.06648 0.04060 -1083.40336 226.07872 -50.73426 0.00081 0.00000 0.00000 0.00000 + C 1.85793 3.51559 1.78754 -0.07828 0.03308 -0.00872 157.86066 -706.94714 529.35873 0.00236 0.00000 0.00000 0.00000 + C 2.67890 4.46116 2.60539 0.02793 -0.04065 0.06192 -757.78373 934.97480 470.49522 0.00022 0.00000 0.00000 0.00000 + C 3.64445 1.76321 1.80003 -0.05362 0.01976 -0.01701 -1214.95135 8.62159 -643.76755 -0.00058 0.00000 0.00000 0.00000 + C 4.45195 2.64560 2.67298 0.03496 -0.01320 0.04510 -402.62247 -693.24908 636.34385 0.01698 0.00000 0.00000 0.00000 + C 3.59173 0.00959 -0.01138 -0.00028 0.00938 -0.00109 709.05829 39.41146 -1117.46981 -0.00729 0.00000 0.00000 0.00000 + C 4.48339 0.88672 0.93803 0.03782 -0.02133 -0.02717 -34.59082 900.99099 -76.87872 0.00310 0.00000 0.00000 0.00000 +16 +time= 563.000 (fs) Energy= -92.31700 (Hartree) Temperature= 590.283 (Given Temp.= 645.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10291 3.58015 3.54224 0.02700 0.02446 -0.05244 794.21116 156.97481 -173.44769 0.00557 0.00000 0.00000 0.00000 + C 0.81057 4.44503 4.38405 0.03052 -0.03413 0.05471 -58.80198 844.83716 8.85327 -0.00754 0.00000 0.00000 0.00000 + C -0.01031 1.76804 1.76089 0.01707 0.03936 -0.00654 457.94379 -739.38668 -205.02443 0.01098 0.00000 0.00000 0.00000 + C 0.82875 2.71177 2.67352 0.04335 -0.04289 0.02622 1507.84032 -607.39918 -28.02858 -0.01047 0.00000 0.00000 0.00000 + C 1.70239 -0.02077 1.78359 0.03900 0.01823 -0.02185 134.17209 706.24192 283.22536 -0.00593 0.00000 0.00000 0.00000 + C 2.62647 0.93462 2.62870 -0.02888 -0.00961 0.03092 -462.68573 -545.05799 549.75490 -0.00124 0.00000 0.00000 0.00000 + C 1.78021 1.81529 3.63222 0.00291 0.01392 -0.03828 -508.22138 -70.43110 -235.43653 0.00122 0.00000 0.00000 0.00000 + C 2.74313 2.69352 4.48251 -0.06799 0.00425 -0.01939 1383.90006 -318.90950 198.80046 0.00775 0.00000 0.00000 0.00000 + C 1.83907 1.69425 0.04972 -0.05100 0.06356 -0.05272 -392.19126 162.85133 -532.11813 -0.01241 0.00000 0.00000 0.00000 + C 2.69179 2.69170 0.86982 0.01723 -0.06367 0.03403 -1105.15867 -44.14482 118.98732 0.00097 0.00000 0.00000 0.00000 + C 1.85626 3.50958 1.79272 -0.07750 0.04415 -0.00963 -166.06185 -600.48486 518.15218 0.00096 0.00000 0.00000 0.00000 + C 2.67214 4.46924 2.61295 0.03548 -0.05295 0.05004 -676.06218 808.16986 755.52279 -0.00083 0.00000 0.00000 0.00000 + C 3.62944 1.76414 1.79257 -0.04759 0.01900 -0.00833 -1500.48137 93.06840 -746.46383 -0.00040 0.00000 0.00000 0.00000 + C 4.44921 2.63778 2.68156 0.03509 -0.00667 0.02587 -274.03935 -782.07517 858.13846 0.01455 0.00000 0.00000 0.00000 + C 3.59915 0.01041 -0.02314 -0.00460 0.01090 0.01426 741.85959 81.39430 -1175.54445 -0.00610 0.00000 0.00000 0.00000 + C 4.48462 0.89526 0.93607 0.03075 -0.02946 -0.02769 123.77677 854.35154 -195.37110 0.00293 0.00000 0.00000 0.00000 +16 +time= 564.000 (fs) Energy= -92.32174 (Hartree) Temperature= 707.064 (Given Temp.= 645.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09344 3.58284 3.53820 0.02023 0.01663 -0.04309 946.73331 268.53723 -403.68215 0.00297 0.00000 0.00000 0.00000 + C 0.81125 4.45244 4.38646 0.03393 -0.04143 0.04953 67.35041 741.58256 241.15541 -0.00637 0.00000 0.00000 0.00000 + C -0.00479 1.76196 1.75847 0.01418 0.04396 0.00129 552.16146 -608.05854 -242.42556 0.01017 0.00000 0.00000 0.00000 + C 0.84639 2.70359 2.67434 0.02959 -0.03870 0.02357 1764.07465 -818.00036 81.86966 -0.00914 0.00000 0.00000 0.00000 + C 1.70545 -0.01259 1.78564 0.03779 0.00598 -0.01759 305.57697 818.00782 204.60888 -0.00552 0.00000 0.00000 0.00000 + C 2.62040 0.92850 2.63577 -0.02439 -0.00510 0.02345 -607.56855 -611.69047 707.49463 0.00053 0.00000 0.00000 0.00000 + C 1.77500 1.81514 3.62813 0.01534 0.01411 -0.03142 -520.67898 -14.47206 -408.69399 0.00250 0.00000 0.00000 0.00000 + C 2.75476 2.69036 4.48378 -0.07281 0.01192 -0.02448 1162.67041 -315.90622 126.51220 0.00622 0.00000 0.00000 0.00000 + C 1.83280 1.69865 0.04191 -0.05315 0.06423 -0.04043 -627.33766 440.27737 -780.85340 -0.00954 0.00000 0.00000 0.00000 + C 2.68093 2.68854 0.87251 0.02526 -0.05632 0.02492 -1085.85373 -315.46245 269.03940 0.00078 0.00000 0.00000 0.00000 + C 1.85124 3.50516 1.79775 -0.07174 0.05235 -0.00999 -502.47435 -442.15176 502.63653 0.00003 0.00000 0.00000 0.00000 + C 2.66656 4.47547 2.62299 0.04131 -0.06199 0.03492 -558.71712 623.41949 1004.15703 -0.00194 0.00000 0.00000 0.00000 + C 3.61169 1.76593 1.78439 -0.03906 0.01555 0.00146 -1774.77152 178.42520 -817.61229 -0.00016 0.00000 0.00000 0.00000 + C 4.44782 2.62930 2.69166 0.03301 0.00125 0.00352 -138.92509 -847.71860 1009.40393 0.01170 0.00000 0.00000 0.00000 + C 3.60673 0.01173 -0.03486 -0.00864 0.01105 0.03065 758.01101 131.88448 -1171.77572 -0.00474 0.00000 0.00000 0.00000 + C 4.48722 0.90298 0.93286 0.02024 -0.03501 -0.02690 259.74880 771.32632 -321.83456 0.00251 0.00000 0.00000 0.00000 +16 +time= 565.000 (fs) Energy= -92.32643 (Hartree) Temperature= 844.408 (Given Temp.= 644.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08267 3.58636 3.53215 0.01358 0.00625 -0.02978 1077.58599 352.23113 -605.37937 0.00012 0.00000 0.00000 0.00000 + C 0.81339 4.45846 4.39108 0.03674 -0.04576 0.04087 213.94422 602.22690 462.58180 -0.00483 0.00000 0.00000 0.00000 + C 0.00160 1.75745 1.75598 0.01000 0.04555 0.01038 638.43125 -450.75837 -248.46087 0.00896 0.00000 0.00000 0.00000 + C 0.86613 2.69338 2.67620 0.01321 -0.03118 0.01845 1973.87710 -1020.76430 185.75876 -0.00771 0.00000 0.00000 0.00000 + C 1.71025 -0.00376 1.78704 0.03519 -0.00712 -0.01259 479.97628 883.05335 140.13808 -0.00498 0.00000 0.00000 0.00000 + C 2.61299 0.92188 2.64418 -0.01784 0.00076 0.01395 -740.33521 -662.31105 840.94727 0.00202 0.00000 0.00000 0.00000 + C 1.77019 1.81559 3.62252 0.02780 0.01211 -0.02295 -481.06120 44.98274 -561.20695 0.00403 0.00000 0.00000 0.00000 + C 2.76386 2.68756 4.48407 -0.07456 0.02009 -0.02880 910.01655 -280.22179 29.11868 0.00434 0.00000 0.00000 0.00000 + C 1.82397 1.70599 0.03201 -0.05183 0.06044 -0.02475 -882.80760 733.78972 -989.43045 -0.00637 0.00000 0.00000 0.00000 + C 2.67062 2.68286 0.87639 0.03022 -0.04445 0.01416 -1031.37368 -568.68280 387.61764 0.00040 0.00000 0.00000 0.00000 + C 1.84293 3.50275 1.80260 -0.06098 0.05693 -0.01048 -830.63601 -241.35151 484.65505 -0.00036 0.00000 0.00000 0.00000 + C 2.66245 4.47939 2.63500 0.04469 -0.06680 0.01792 -410.96582 391.32968 1200.41301 -0.00305 0.00000 0.00000 0.00000 + C 3.59144 1.76846 1.77589 -0.02803 0.00939 0.01175 -2025.72762 253.23980 -850.55818 -0.00000 0.00000 0.00000 0.00000 + C 4.44776 2.62047 2.70239 0.02811 0.01076 -0.02055 -6.12686 -882.75968 1072.99563 0.00894 0.00000 0.00000 0.00000 + C 3.61431 0.01358 -0.04584 -0.01204 0.00959 0.04665 757.55908 185.41414 -1098.15583 -0.00333 0.00000 0.00000 0.00000 + C 4.49080 0.90958 0.92835 0.00718 -0.03762 -0.02458 357.64354 660.58206 -451.03426 0.00181 0.00000 0.00000 0.00000 +16 +time= 566.000 (fs) Energy= -92.32947 (Hartree) Temperature= 982.138 (Given Temp.= 644.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07081 3.59031 3.52455 0.00762 -0.00582 -0.01381 1185.42470 395.54892 -759.81829 -0.00289 0.00000 0.00000 0.00000 + C 0.81718 4.46284 4.39766 0.03820 -0.04686 0.02953 379.11790 437.23672 657.43761 -0.00295 0.00000 0.00000 0.00000 + C 0.00870 1.75466 1.75382 0.00493 0.04410 0.01980 710.45191 -278.92967 -216.13590 0.00739 0.00000 0.00000 0.00000 + C 0.88735 2.68138 2.67893 -0.00544 -0.02029 0.01113 2122.39860 -1200.52488 272.70385 -0.00616 0.00000 0.00000 0.00000 + C 1.71676 0.00519 1.78798 0.03131 -0.02041 -0.00772 651.14590 894.79613 93.54418 -0.00443 0.00000 0.00000 0.00000 + C 2.60448 0.91498 2.65358 -0.00949 0.00768 0.00298 -851.09252 -689.99867 939.68623 0.00296 0.00000 0.00000 0.00000 + C 1.76633 1.81658 3.61567 0.03965 0.00781 -0.01285 -386.47084 98.62030 -684.66305 0.00576 0.00000 0.00000 0.00000 + C 2.77023 2.68547 4.48315 -0.07318 0.02792 -0.03172 636.95581 -208.12843 -91.31611 0.00222 0.00000 0.00000 0.00000 + C 1.81253 1.71624 0.02061 -0.04580 0.05123 -0.00621 -1144.13265 1024.40347 -1140.68401 -0.00330 0.00000 0.00000 0.00000 + C 2.66109 2.67502 0.88105 0.03127 -0.02851 0.00257 -952.45807 -783.32174 465.88712 0.00011 0.00000 0.00000 0.00000 + C 1.83165 3.50263 1.80723 -0.04571 0.05737 -0.01147 -1128.21039 -11.50696 463.22148 -0.00036 0.00000 0.00000 0.00000 + C 2.66003 4.48066 2.64832 0.04503 -0.06667 0.00046 -241.57128 127.34191 1332.88290 -0.00404 0.00000 0.00000 0.00000 + C 3.56903 1.77151 1.76748 -0.01489 0.00069 0.02191 -2240.15283 305.17937 -840.82751 0.00007 0.00000 0.00000 0.00000 + C 4.44888 2.61169 2.71275 0.01992 0.02211 -0.04488 112.15423 -878.52076 1036.66852 0.00676 0.00000 0.00000 0.00000 + C 3.62173 0.01593 -0.05536 -0.01453 0.00647 0.06090 741.92292 235.02839 -952.36002 -0.00209 0.00000 0.00000 0.00000 + C 4.49484 0.91491 0.92258 -0.00742 -0.03742 -0.02077 404.51662 532.77591 -576.22701 0.00095 0.00000 0.00000 0.00000 +16 +time= 567.000 (fs) Energy= -92.32930 (Hartree) Temperature= 1096.002 (Given Temp.= 644.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05810 3.59421 3.51602 0.00275 -0.01848 0.00343 1271.20653 389.09135 -852.76714 -0.00601 0.00000 0.00000 0.00000 + C 0.82275 4.46543 4.40578 0.03772 -0.04456 0.01657 557.49375 259.13869 812.25448 -0.00080 0.00000 0.00000 0.00000 + C 0.01633 1.75361 1.75240 -0.00050 0.03985 0.02834 763.25058 -104.97511 -142.21866 0.00550 0.00000 0.00000 0.00000 + C 0.90931 2.66797 2.68225 -0.02588 -0.00638 0.00195 2195.58649 -1340.76841 332.20467 -0.00474 0.00000 0.00000 0.00000 + C 1.72489 0.01368 1.78863 0.02618 -0.03323 -0.00375 812.79686 849.36549 65.18248 -0.00387 0.00000 0.00000 0.00000 + C 2.59518 0.90809 2.66353 0.00031 0.01512 -0.00858 -930.34801 -688.76865 995.07988 0.00336 0.00000 0.00000 0.00000 + C 1.76396 1.81794 3.60797 0.05026 0.00135 -0.00125 -236.79906 136.30514 -770.10349 0.00789 0.00000 0.00000 0.00000 + C 2.77379 2.68448 4.48086 -0.06858 0.03456 -0.03275 356.11145 -99.37411 -229.54625 -0.00027 0.00000 0.00000 0.00000 + C 1.79863 1.72911 0.00842 -0.03400 0.03605 0.01441 -1390.26701 1287.80616 -1218.79030 -0.00054 0.00000 0.00000 0.00000 + C 2.65245 2.66563 0.88603 0.02819 -0.00908 -0.00926 -863.96836 -939.38057 497.99330 0.00029 0.00000 0.00000 0.00000 + C 1.81792 3.50494 1.81159 -0.02674 0.05350 -0.01300 -1373.21063 230.71795 435.81929 0.00019 0.00000 0.00000 0.00000 + C 2.65940 4.47917 2.66228 0.04187 -0.06122 -0.01617 -62.55623 -148.62067 1395.52108 -0.00501 0.00000 0.00000 0.00000 + C 3.54498 1.77473 1.75961 -0.00003 -0.00986 0.03139 -2405.41772 322.14386 -786.41353 0.00001 0.00000 0.00000 0.00000 + C 4.45089 2.60344 2.72169 0.00843 0.03525 -0.06793 201.10870 -824.86031 894.11217 0.00516 0.00000 0.00000 0.00000 + C 3.62886 0.01866 -0.06274 -0.01614 0.00165 0.07218 713.85928 273.24207 -738.11366 -0.00102 0.00000 0.00000 0.00000 + C 4.49875 0.91890 0.91568 -0.02231 -0.03467 -0.01555 391.15338 398.93713 -690.21431 -0.00014 0.00000 0.00000 0.00000 +16 +time= 568.000 (fs) Energy= -92.32489 (Hartree) Temperature= 1163.191 (Given Temp.= 643.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04473 3.59748 3.50727 -0.00110 -0.03062 0.02046 1337.51552 327.93816 -875.22940 -0.00948 0.00000 0.00000 0.00000 + C 0.83016 4.46625 4.41496 0.03471 -0.03914 0.00316 740.61078 82.19584 917.44959 0.00159 0.00000 0.00000 0.00000 + C 0.02427 1.75420 1.75211 -0.00586 0.03310 0.03506 793.83864 58.83103 -28.65745 0.00365 0.00000 0.00000 0.00000 + C 0.93112 2.65371 2.68580 -0.04717 0.00999 -0.00858 2181.04836 -1425.78672 354.84397 -0.00369 0.00000 0.00000 0.00000 + C 1.73447 0.02114 1.78915 0.01985 -0.04485 -0.00114 958.21762 745.84104 52.14386 -0.00341 0.00000 0.00000 0.00000 + C 2.58548 0.90154 2.67355 0.01133 0.02214 -0.01963 -969.78613 -654.69685 1001.94242 0.00354 0.00000 0.00000 0.00000 + C 1.76361 1.81942 3.59988 0.05876 -0.00670 0.01160 -35.17494 147.94352 -808.78869 0.01042 0.00000 0.00000 0.00000 + C 2.77460 2.68490 4.47708 -0.06090 0.03910 -0.03148 81.43852 42.32718 -377.84322 -0.00318 0.00000 0.00000 0.00000 + C 1.78268 1.74407 -0.00369 -0.01640 0.01543 0.03591 -1594.54909 1495.95818 -1210.74062 0.00181 0.00000 0.00000 0.00000 + C 2.64462 2.65545 0.89083 0.02140 0.01274 -0.02087 -782.72284 -1018.39939 480.44059 0.00156 0.00000 0.00000 0.00000 + C 1.80246 3.50961 1.81559 -0.00529 0.04565 -0.01493 -1546.06949 466.76066 399.79547 0.00120 0.00000 0.00000 0.00000 + C 2.66052 4.47504 2.67616 0.03536 -0.05069 -0.03090 111.19284 -413.61047 1387.68003 -0.00601 0.00000 0.00000 0.00000 + C 3.51988 1.77768 1.75273 0.01585 -0.02121 0.03979 -2510.22327 294.50550 -687.89454 -0.00075 0.00000 0.00000 0.00000 + C 4.45334 2.59632 2.72815 -0.00601 0.04966 -0.08844 245.01389 -711.67612 645.91460 0.00434 0.00000 0.00000 0.00000 + C 3.63563 0.02158 -0.06739 -0.01707 -0.00443 0.07946 676.20434 292.07267 -465.21371 -0.00016 0.00000 0.00000 0.00000 + C 4.50189 0.92160 0.90782 -0.03627 -0.02995 -0.00914 313.44525 269.79577 -785.84289 -0.00144 0.00000 0.00000 0.00000 +16 +time= 569.000 (fs) Energy= -92.31626 (Hartree) Temperature= 1170.285 (Given Temp.= 643.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03085 3.59961 3.49902 -0.00418 -0.04126 0.03594 1387.22654 212.09053 -824.78244 -0.01343 0.00000 0.00000 0.00000 + C 0.83933 4.46545 4.42464 0.02901 -0.03100 -0.00949 917.03011 -79.63276 968.18246 0.00393 0.00000 0.00000 0.00000 + C 0.03228 1.75621 1.75329 -0.01086 0.02454 0.03911 801.25642 200.84788 117.99015 0.00221 0.00000 0.00000 0.00000 + C 0.95183 2.63929 2.68913 -0.06771 0.02769 -0.01959 2070.87968 -1441.97721 333.05829 -0.00267 0.00000 0.00000 0.00000 + C 1.74528 0.02701 1.78964 0.01238 -0.05445 -0.00016 1080.80257 587.05953 49.39547 -0.00302 0.00000 0.00000 0.00000 + C 2.57586 0.89566 2.68315 0.02332 0.02761 -0.02909 -961.96152 -588.12049 959.98780 0.00377 0.00000 0.00000 0.00000 + C 1.76572 1.82068 3.59195 0.06414 -0.01542 0.02468 210.98085 125.65060 -792.99565 0.01293 0.00000 0.00000 0.00000 + C 2.77288 2.68699 4.47182 -0.05028 0.04093 -0.02767 -172.50174 208.96248 -526.16940 -0.00638 0.00000 0.00000 0.00000 + C 1.76539 1.76029 -0.01478 0.00584 -0.00892 0.05659 -1729.25118 1622.15349 -1108.81899 0.00389 0.00000 0.00000 0.00000 + C 2.63738 2.64538 0.89495 0.01208 0.03521 -0.03173 -724.73022 -1006.34953 411.96040 0.00361 0.00000 0.00000 0.00000 + C 1.78614 3.51639 1.81912 0.01698 0.03459 -0.01701 -1631.89880 678.38160 353.04679 0.00234 0.00000 0.00000 0.00000 + C 2.66316 4.46859 2.68930 0.02624 -0.03602 -0.04291 264.61083 -644.43823 1313.94598 -0.00699 0.00000 0.00000 0.00000 + C 3.49442 1.77985 1.74725 0.03155 -0.03201 0.04641 -2546.26861 216.99656 -548.22818 -0.00246 0.00000 0.00000 0.00000 + C 4.45564 2.59101 2.73114 -0.02199 0.06419 -0.10495 229.38026 -531.32312 299.08845 0.00460 0.00000 0.00000 0.00000 + C 3.64194 0.02444 -0.06889 -0.01771 -0.01127 0.08195 631.51664 285.27201 -149.05609 0.00042 0.00000 0.00000 0.00000 + C 4.50362 0.92314 0.89926 -0.04800 -0.02392 -0.00174 172.92814 154.42666 -856.60504 -0.00273 0.00000 0.00000 0.00000 +16 +time= 570.000 (fs) Energy= -92.30485 (Hartree) Temperature= 1121.727 (Given Temp.= 643.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01663 3.60007 3.49197 -0.00700 -0.04951 0.04889 1422.65978 46.23805 -705.07374 -0.01756 0.00000 0.00000 0.00000 + C 0.85007 4.46332 4.43429 0.02091 -0.02120 -0.02030 1074.25154 -213.45438 965.27412 0.00608 0.00000 0.00000 0.00000 + C 0.04014 1.75932 1.75617 -0.01538 0.01477 0.04009 786.05108 311.82857 287.21340 0.00117 0.00000 0.00000 0.00000 + C 0.97048 2.62549 2.69176 -0.08557 0.04516 -0.02981 1864.81732 -1380.75344 263.18337 -0.00146 0.00000 0.00000 0.00000 + C 1.75702 0.03081 1.79015 0.00376 -0.06127 -0.00090 1174.22579 380.02949 50.53909 -0.00272 0.00000 0.00000 0.00000 + C 2.56685 0.89072 2.69189 0.03623 0.03059 -0.03618 -900.84175 -494.47564 874.15293 0.00416 0.00000 0.00000 0.00000 + C 1.77061 1.82133 3.58476 0.06520 -0.02343 0.03680 489.15689 65.34771 -719.50511 0.01501 0.00000 0.00000 0.00000 + C 2.76896 2.69089 4.46519 -0.03709 0.03943 -0.02121 -391.19467 389.31694 -663.06854 -0.00954 0.00000 0.00000 0.00000 + C 1.74768 1.77676 -0.02391 0.03017 -0.03425 0.07427 -1771.22521 1646.68897 -912.98896 0.00564 0.00000 0.00000 0.00000 + C 2.63036 2.63641 0.89789 0.00193 0.05635 -0.04093 -701.86330 -896.72425 293.97552 0.00605 0.00000 0.00000 0.00000 + C 1.76991 3.52489 1.82206 0.03828 0.02160 -0.01909 -1623.20606 850.04043 294.83352 0.00336 0.00000 0.00000 0.00000 + C 2.66701 4.46038 2.70113 0.01577 -0.01871 -0.05162 385.15058 -821.09470 1183.48528 -0.00771 0.00000 0.00000 0.00000 + C 3.46930 1.78075 1.74351 0.04603 -0.04069 0.05050 -2511.26159 90.30057 -373.79026 -0.00472 0.00000 0.00000 0.00000 + C 4.45709 2.58820 2.72983 -0.03748 0.07674 -0.11586 145.30613 -281.34862 -131.77229 0.00555 0.00000 0.00000 0.00000 + C 3.64775 0.02692 -0.06698 -0.01876 -0.01790 0.07904 580.90132 248.61776 190.45886 0.00080 0.00000 0.00000 0.00000 + C 4.50339 0.92374 0.89029 -0.05647 -0.01714 0.00664 -22.92786 59.44256 -896.91719 -0.00411 0.00000 0.00000 0.00000 +16 +time= 571.000 (fs) Energy= -92.29324 (Hartree) Temperature= 1042.238 (Given Temp.= 642.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00218 3.59846 3.48672 -0.01008 -0.05486 0.05864 1444.40913 -160.62538 -524.83776 -0.02126 0.00000 0.00000 0.00000 + C 0.86208 4.46021 4.44344 0.01126 -0.01084 -0.02844 1200.89998 -310.55624 914.57693 0.00798 0.00000 0.00000 0.00000 + C 0.04764 1.76317 1.76083 -0.01941 0.00463 0.03782 749.56713 385.11679 466.24879 0.00044 0.00000 0.00000 0.00000 + C 0.98620 2.61308 2.69323 -0.09903 0.06043 -0.03757 1571.83659 -1240.66240 147.13203 0.00011 0.00000 0.00000 0.00000 + C 1.76934 0.03217 1.79063 -0.00602 -0.06457 -0.00327 1232.31769 135.72973 48.49431 -0.00243 0.00000 0.00000 0.00000 + C 2.55904 0.88688 2.69942 0.04992 0.03029 -0.04048 -781.02061 -383.69537 753.35998 0.00487 0.00000 0.00000 0.00000 + C 1.77842 1.82102 3.57885 0.06097 -0.02917 0.04631 781.10090 -31.05212 -590.69125 0.01617 0.00000 0.00000 0.00000 + C 2.76335 2.69658 4.45742 -0.02192 0.03441 -0.01223 -561.58464 569.20672 -776.36256 -0.01241 0.00000 0.00000 0.00000 + C 1.73059 1.79238 -0.03024 0.05294 -0.05698 0.08622 -1708.32872 1561.83108 -633.41809 0.00697 0.00000 0.00000 0.00000 + C 2.62317 2.62949 0.89922 -0.00702 0.07411 -0.04737 -719.22789 -692.03836 132.21352 0.00872 0.00000 0.00000 0.00000 + C 1.75470 3.53460 1.82432 0.05673 0.00819 -0.02120 -1520.81930 971.49357 225.04991 0.00406 0.00000 0.00000 0.00000 + C 2.67167 4.45109 2.71122 0.00534 -0.00057 -0.05677 465.29729 -929.64961 1008.83172 -0.00801 0.00000 0.00000 0.00000 + C 3.44522 1.77997 1.74177 0.05830 -0.04560 0.05119 -2408.32356 -77.85198 -174.82641 -0.00741 0.00000 0.00000 0.00000 + C 4.45702 2.58851 2.72358 -0.04969 0.08470 -0.11944 -7.34874 31.35459 -624.28763 0.00633 0.00000 0.00000 0.00000 + C 3.65298 0.02874 -0.06168 -0.02082 -0.02354 0.07050 522.79211 182.09175 529.94627 0.00127 0.00000 0.00000 0.00000 + C 4.50077 0.92363 0.88127 -0.06088 -0.01028 0.01604 -261.56736 -10.69277 -901.42976 -0.00541 0.00000 0.00000 0.00000 +16 +time= 572.000 (fs) Energy= -92.28433 (Hartree) Temperature= 970.446 (Given Temp.= 642.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01233 3.59449 3.48376 -0.01387 -0.05708 0.06502 1451.26846 -396.91473 -296.18370 -0.02399 0.00000 0.00000 0.00000 + C 0.87497 4.45654 4.45170 0.00111 -0.00121 -0.03346 1289.14305 -366.84942 826.28668 0.00945 0.00000 0.00000 0.00000 + C 0.05457 1.76735 1.76724 -0.02304 -0.00515 0.03261 693.40154 417.66355 641.25656 0.00006 0.00000 0.00000 0.00000 + C 0.99828 2.60279 2.69317 -0.10656 0.07197 -0.04119 1208.98182 -1029.03490 -5.83007 0.00187 0.00000 0.00000 0.00000 + C 1.78183 0.03086 1.79100 -0.01679 -0.06371 -0.00685 1248.97045 -131.25600 36.42870 -0.00200 0.00000 0.00000 0.00000 + C 2.55306 0.88419 2.70551 0.06404 0.02630 -0.04203 -597.94593 -269.53452 608.91445 0.00585 0.00000 0.00000 0.00000 + C 1.78906 1.81947 3.57469 0.05069 -0.03139 0.05176 1064.04677 -154.86603 -416.13977 0.01614 0.00000 0.00000 0.00000 + C 2.75662 2.70391 4.44888 -0.00566 0.02592 -0.00106 -673.12026 733.27218 -854.33795 -0.01486 0.00000 0.00000 0.00000 + C 1.71515 1.80614 -0.03317 0.07035 -0.07393 0.08984 -1544.25114 1375.53385 -292.47408 0.00803 0.00000 0.00000 0.00000 + C 2.61543 2.62545 0.89859 -0.01293 0.08655 -0.04995 -773.49597 -404.16212 -62.46415 0.01113 0.00000 0.00000 0.00000 + C 1.74136 3.54500 1.82575 0.07102 -0.00413 -0.02348 -1334.42078 1039.07493 143.60253 0.00445 0.00000 0.00000 0.00000 + C 2.67670 4.44145 2.71926 -0.00371 0.01675 -0.05812 503.51111 -963.93289 804.60955 -0.00816 0.00000 0.00000 0.00000 + C 3.42276 1.77725 1.74211 0.06750 -0.04542 0.04782 -2245.65712 -272.36608 34.47321 -0.01027 0.00000 0.00000 0.00000 + C 4.45485 2.59239 2.71210 -0.05607 0.08554 -0.11390 -216.71850 388.52934 -1147.88615 0.00635 0.00000 0.00000 0.00000 + C 3.65751 0.02964 -0.05324 -0.02447 -0.02724 0.05638 452.96925 89.22337 844.54199 0.00227 0.00000 0.00000 0.00000 + C 4.49551 0.92309 0.87263 -0.06081 -0.00376 0.02638 -526.68275 -54.38054 -864.79780 -0.00632 0.00000 0.00000 0.00000 +16 +time= 573.000 (fs) Energy= -92.27997 (Hartree) Temperature= 942.637 (Given Temp.= 642.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02673 3.58800 3.48344 -0.01862 -0.05613 0.06818 1440.09170 -649.70010 -32.56647 -0.02536 0.00000 0.00000 0.00000 + C 0.88833 4.45271 4.45883 -0.00853 0.00657 -0.03538 1335.61307 -383.87526 712.69995 0.01052 0.00000 0.00000 0.00000 + C 0.06076 1.77145 1.77523 -0.02643 -0.01393 0.02491 618.98876 409.63814 799.22453 -0.00029 0.00000 0.00000 0.00000 + C 1.00629 2.59519 2.69138 -0.10711 0.07866 -0.03962 800.42182 -760.16639 -179.02449 0.00340 0.00000 0.00000 0.00000 + C 1.79402 0.02682 1.79109 -0.02801 -0.05829 -0.01120 1218.93662 -403.23908 8.89204 -0.00138 0.00000 0.00000 0.00000 + C 2.54958 0.88251 2.71003 0.07767 0.01873 -0.04113 -348.53736 -167.82205 452.20884 0.00684 0.00000 0.00000 0.00000 + C 1.80218 1.81655 3.57257 0.03449 -0.02940 0.05222 1311.50426 -291.81198 -212.13973 0.01503 0.00000 0.00000 0.00000 + C 2.74943 2.71257 4.44001 0.01071 0.01427 0.01161 -719.06234 866.09238 -886.58986 -0.01659 0.00000 0.00000 0.00000 + C 1.70216 1.81723 -0.03241 0.08010 -0.08305 0.08354 -1299.19001 1109.72244 75.56749 0.00874 0.00000 0.00000 0.00000 + C 2.60690 2.62492 0.89585 -0.01453 0.09246 -0.04784 -853.26311 -53.68258 -274.33238 0.01277 0.00000 0.00000 0.00000 + C 1.73056 3.55555 1.82625 0.08008 -0.01432 -0.02599 -1079.72332 1055.58608 49.69117 0.00485 0.00000 0.00000 0.00000 + C 2.68174 4.43220 2.72513 -0.01060 0.03194 -0.05578 504.13169 -924.96283 586.65834 -0.00807 0.00000 0.00000 0.00000 + C 3.40241 1.77253 1.74448 0.07320 -0.03946 0.03991 -2035.42413 -472.11233 236.59521 -0.01290 0.00000 0.00000 0.00000 + C 4.45025 2.60000 2.69547 -0.05528 0.07790 -0.09857 -459.60585 760.61747 -1663.83555 0.00525 0.00000 0.00000 0.00000 + C 3.66115 0.02941 -0.04215 -0.02986 -0.02845 0.03724 364.69363 -22.32967 1109.04009 0.00401 0.00000 0.00000 0.00000 + C 4.48751 0.92237 0.86481 -0.05611 0.00212 0.03753 -799.57542 -71.95426 -782.08919 -0.00682 0.00000 0.00000 0.00000 +16 +time= 574.000 (fs) Energy= -92.28007 (Hartree) Temperature= 975.052 (Given Temp.= 641.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04079 3.57894 3.48597 -0.02427 -0.05209 0.06825 1406.42870 -905.52569 252.81335 -0.02528 0.00000 0.00000 0.00000 + C 0.90174 4.44902 4.46469 -0.01707 0.01190 -0.03444 1341.05250 -368.13748 586.40676 0.01117 0.00000 0.00000 0.00000 + C 0.06603 1.77509 1.78452 -0.02953 -0.02125 0.01538 526.98491 363.99152 928.81324 -0.00093 0.00000 0.00000 0.00000 + C 1.01004 2.59065 2.68787 -0.10062 0.08023 -0.03296 375.29355 -453.45865 -350.86910 0.00432 0.00000 0.00000 0.00000 + C 1.80541 0.02022 1.79071 -0.03874 -0.04820 -0.01572 1138.95747 -660.44584 -37.75150 -0.00052 0.00000 0.00000 0.00000 + C 2.54924 0.88156 2.71297 0.08950 0.00814 -0.03813 -33.54756 -94.30024 293.69025 0.00791 0.00000 0.00000 0.00000 + C 1.81714 1.81231 3.57257 0.01361 -0.02347 0.04763 1496.82633 -424.23434 0.61327 0.01304 0.00000 0.00000 0.00000 + C 2.74246 2.72210 4.43136 0.02592 0.00001 0.02505 -696.79734 953.08266 -865.34944 -0.01723 0.00000 0.00000 0.00000 + C 1.69212 1.82519 -0.02812 0.08191 -0.08424 0.06751 -1003.62855 795.64041 428.79084 0.00899 0.00000 0.00000 0.00000 + C 2.59749 2.62825 0.89101 -0.01163 0.09132 -0.04101 -941.12400 332.99054 -483.65659 0.01363 0.00000 0.00000 0.00000 + C 1.72278 3.56584 1.82567 0.08350 -0.02151 -0.02866 -777.37849 1028.41698 -57.81114 0.00527 0.00000 0.00000 0.00000 + C 2.68649 4.42400 2.72884 -0.01507 0.04420 -0.05002 475.02972 -819.53693 370.79335 -0.00758 0.00000 0.00000 0.00000 + C 3.38449 1.76600 1.74859 0.07562 -0.02795 0.02779 -1791.71774 -652.38314 411.64688 -0.01515 0.00000 0.00000 0.00000 + C 4.44319 2.61112 2.67417 -0.04804 0.06202 -0.07435 -706.34696 1111.48629 -2129.40643 0.00296 0.00000 0.00000 0.00000 + C 3.66366 0.02799 -0.02915 -0.03659 -0.02681 0.01421 250.34187 -142.39611 1300.02120 0.00643 0.00000 0.00000 0.00000 + C 4.47691 0.92172 0.85832 -0.04708 0.00708 0.04895 -1060.37441 -65.19000 -648.74493 -0.00703 0.00000 0.00000 0.00000 +16 +time= 575.000 (fs) Energy= -92.28271 (Hartree) Temperature= 1056.146 (Given Temp.= 641.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05425 3.56743 3.49143 -0.03054 -0.04494 0.06531 1345.72895 -1150.61635 546.74811 -0.02398 0.00000 0.00000 0.00000 + C 0.91482 4.44574 4.46928 -0.02413 0.01448 -0.03095 1308.62746 -328.90321 459.35242 0.01130 0.00000 0.00000 0.00000 + C 0.07022 1.77794 1.79473 -0.03218 -0.02674 0.00466 418.28337 285.73868 1020.90936 -0.00202 0.00000 0.00000 0.00000 + C 1.00968 2.58935 2.68288 -0.08776 0.07701 -0.02223 -36.15077 -130.06500 -499.37579 0.00455 0.00000 0.00000 0.00000 + C 1.81551 0.01140 1.78966 -0.04778 -0.03380 -0.01985 1009.66732 -882.00147 -104.67841 0.00047 0.00000 0.00000 0.00000 + C 2.55265 0.88094 2.71440 0.09781 -0.00451 -0.03325 340.58086 -62.78751 142.52296 0.00914 0.00000 0.00000 0.00000 + C 1.83312 1.80696 3.57458 -0.00967 -0.01467 0.03872 1597.73532 -535.06521 200.58394 0.01048 0.00000 0.00000 0.00000 + C 2.73637 2.73192 4.42350 0.03868 -0.01622 0.03825 -608.99385 981.41543 -785.66673 -0.01677 0.00000 0.00000 0.00000 + C 1.68522 1.82985 -0.02087 0.07729 -0.07897 0.04389 -689.95431 465.84552 724.82256 0.00919 0.00000 0.00000 0.00000 + C 2.58731 2.63551 0.88431 -0.00496 0.08344 -0.03002 -1018.07387 726.10232 -669.85163 0.01369 0.00000 0.00000 0.00000 + C 1.71828 3.57552 1.82387 0.08130 -0.02541 -0.03108 -450.34633 968.67543 -179.60770 0.00563 0.00000 0.00000 0.00000 + C 2.69075 4.41742 2.73056 -0.01738 0.05305 -0.04142 425.44400 -658.13735 172.02020 -0.00657 0.00000 0.00000 0.00000 + C 3.36922 1.75811 1.75400 0.07550 -0.01195 0.01227 -1527.71711 -788.72260 540.54247 -0.01688 0.00000 0.00000 0.00000 + C 4.43390 2.62516 2.64913 -0.03668 0.03990 -0.04379 -929.12932 1404.68485 -2504.07064 -0.00032 0.00000 0.00000 0.00000 + C 3.66470 0.02540 -0.01516 -0.04365 -0.02243 -0.01106 103.84923 -258.93447 1398.12967 0.00934 0.00000 0.00000 0.00000 + C 4.46401 0.92134 0.85369 -0.03451 0.01107 0.05973 -1289.55095 -37.22907 -462.38077 -0.00725 0.00000 0.00000 0.00000 +16 +time= 576.000 (fs) Energy= -92.28525 (Hartree) Temperature= 1154.299 (Given Temp.= 641.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06680 3.55373 3.49979 -0.03697 -0.03462 0.05949 1254.43577 -1370.45781 835.77505 -0.02197 0.00000 0.00000 0.00000 + C 0.92726 4.44296 4.47271 -0.02965 0.01438 -0.02530 1243.15722 -277.09661 342.49443 0.01075 0.00000 0.00000 0.00000 + C 0.07316 1.77976 1.80542 -0.03414 -0.03007 -0.00652 294.56635 181.69832 1068.78372 -0.00352 0.00000 0.00000 0.00000 + C 1.00563 2.59125 2.67682 -0.06991 0.06980 -0.00927 -405.32126 189.33408 -606.08298 0.00434 0.00000 0.00000 0.00000 + C 1.82387 0.00092 1.78776 -0.05372 -0.01591 -0.02300 836.85376 -1047.76172 -190.54983 0.00188 0.00000 0.00000 0.00000 + C 2.56024 0.88010 2.71447 0.10110 -0.01808 -0.02652 759.57492 -83.24598 7.28946 0.01040 0.00000 0.00000 0.00000 + C 1.84913 1.80085 3.57826 -0.03256 -0.00463 0.02701 1600.83082 -611.10972 368.60553 0.00758 0.00000 0.00000 0.00000 + C 2.73173 2.74132 4.41704 0.04788 -0.03364 0.05015 -464.00218 940.62166 -646.76473 -0.01547 0.00000 0.00000 0.00000 + C 1.68137 1.83133 -0.01158 0.06876 -0.06935 0.01609 -385.34509 147.87942 928.96031 0.00996 0.00000 0.00000 0.00000 + C 2.57664 2.64647 0.87617 0.00413 0.06983 -0.01630 -1067.23512 1095.99646 -813.89443 0.01276 0.00000 0.00000 0.00000 + C 1.71706 3.58441 1.82073 0.07398 -0.02619 -0.03268 -122.33724 889.01525 -314.63050 0.00596 0.00000 0.00000 0.00000 + C 2.69439 4.41288 2.73059 -0.01820 0.05844 -0.03089 363.96921 -453.73505 3.33938 -0.00512 0.00000 0.00000 0.00000 + C 3.35668 1.74951 1.76007 0.07402 0.00670 -0.00505 -1253.67606 -860.33880 607.08418 -0.01751 0.00000 0.00000 0.00000 + C 4.42281 2.64127 2.62157 -0.02390 0.01420 -0.01031 -1108.81115 1610.79216 -2756.35392 -0.00505 0.00000 0.00000 0.00000 + C 3.66393 0.02180 -0.00126 -0.04974 -0.01548 -0.03644 -76.61735 -359.91248 1390.50039 0.01275 0.00000 0.00000 0.00000 + C 4.44931 0.92143 0.85145 -0.01958 0.01385 0.06868 -1470.04261 8.32081 -224.55606 -0.00775 0.00000 0.00000 0.00000 +16 +time= 577.000 (fs) Energy= -92.28565 (Hartree) Temperature= 1234.932 (Given Temp.= 640.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07810 3.53823 3.51085 -0.04294 -0.02130 0.05097 1130.75983 -1549.59963 1106.04509 -0.02009 0.00000 0.00000 0.00000 + C 0.93875 4.44073 4.47516 -0.03352 0.01200 -0.01817 1149.85260 -223.66154 245.38352 0.00999 0.00000 0.00000 0.00000 + C 0.07475 1.78037 1.81610 -0.03509 -0.03102 -0.01743 158.63547 60.57546 1068.55290 -0.00531 0.00000 0.00000 0.00000 + C 0.99854 2.59611 2.67022 -0.04886 0.05946 0.00410 -708.56015 486.50293 -659.87765 0.00419 0.00000 0.00000 0.00000 + C 1.83020 -0.01048 1.78484 -0.05558 0.00406 -0.02476 632.59356 -1140.50281 -291.39033 0.00374 0.00000 0.00000 0.00000 + C 2.57226 0.87850 2.71344 0.09809 -0.03117 -0.01793 1201.48994 -160.80818 -103.32949 0.01188 0.00000 0.00000 0.00000 + C 1.86417 1.79439 3.58318 -0.05260 0.00507 0.01398 1504.34584 -645.64713 491.17101 0.00426 0.00000 0.00000 0.00000 + C 2.72897 2.74956 4.41251 0.05268 -0.05132 0.05979 -275.60115 823.60030 -452.82536 -0.01357 0.00000 0.00000 0.00000 + C 1.68029 1.82994 -0.00139 0.05856 -0.05738 -0.01223 -107.54439 -138.53732 1019.86866 0.01104 0.00000 0.00000 0.00000 + C 2.56586 2.66063 0.86715 0.01395 0.05194 -0.00185 -1077.15457 1416.06790 -902.34719 0.01105 0.00000 0.00000 0.00000 + C 1.71890 3.59243 1.81614 0.06235 -0.02429 -0.03271 183.91050 801.89568 -459.14986 0.00622 0.00000 0.00000 0.00000 + C 2.69735 4.41068 2.72934 -0.01831 0.06045 -0.01934 296.52976 -220.26509 -125.66234 -0.00328 0.00000 0.00000 0.00000 + C 3.34692 1.74097 1.76608 0.07205 0.02587 -0.02238 -975.67435 -853.69402 601.41899 -0.01655 0.00000 0.00000 0.00000 + C 4.41044 2.65838 2.59288 -0.01213 -0.01181 0.02226 -1237.11465 1710.90989 -2868.52273 -0.01151 0.00000 0.00000 0.00000 + C 3.66106 0.01746 0.01147 -0.05364 -0.00644 -0.05955 -287.15898 -433.55878 1273.10091 0.01633 0.00000 0.00000 0.00000 + C 4.43342 0.92209 0.85202 -0.00370 0.01532 0.07436 -1589.30925 66.72235 57.56386 -0.00841 0.00000 0.00000 0.00000 +16 +time= 578.000 (fs) Energy= -92.28326 (Hartree) Temperature= 1276.861 (Given Temp.= 640.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08786 3.52150 3.52429 -0.04785 -0.00546 0.04033 976.14947 -1673.11220 1344.07253 -0.01891 0.00000 0.00000 0.00000 + C 0.94910 4.43894 4.47691 -0.03591 0.00790 -0.01028 1035.04736 -178.35179 175.13993 0.00940 0.00000 0.00000 0.00000 + C 0.07490 1.77969 1.82630 -0.03462 -0.02950 -0.02749 15.12878 -67.60841 1019.77111 -0.00704 0.00000 0.00000 0.00000 + C 0.98925 2.60357 2.66365 -0.02653 0.04668 0.01620 -928.99397 746.09885 -657.21973 0.00441 0.00000 0.00000 0.00000 + C 1.83434 -0.02197 1.78083 -0.05294 0.02428 -0.02497 413.99989 -1148.82746 -401.19768 0.00537 0.00000 0.00000 0.00000 + C 2.58864 0.87555 2.71163 0.08861 -0.04250 -0.00762 1638.07462 -294.54611 -180.35852 0.01376 0.00000 0.00000 0.00000 + C 1.87735 1.78801 3.58878 -0.06791 0.01339 0.00103 1317.66827 -638.70335 560.82456 0.00046 0.00000 0.00000 0.00000 + C 2.72835 2.75584 4.41038 0.05283 -0.06833 0.06623 -61.86871 627.56903 -212.73917 -0.01116 0.00000 0.00000 0.00000 + C 1.68164 1.82613 0.00853 0.04831 -0.04425 -0.03799 134.54784 -381.37425 991.75564 0.01201 0.00000 0.00000 0.00000 + C 2.55543 2.67728 0.85785 0.02301 0.03104 0.01149 -1043.23738 1664.95469 -930.01349 0.00881 0.00000 0.00000 0.00000 + C 1.72338 3.59962 1.81008 0.04744 -0.02025 -0.03053 448.35779 718.38845 -605.93788 0.00632 0.00000 0.00000 0.00000 + C 2.69962 4.41096 2.72725 -0.01841 0.05929 -0.00787 226.25319 27.69323 -209.10837 -0.00111 0.00000 0.00000 0.00000 + C 3.33996 1.73333 1.77130 0.07024 0.04354 -0.03794 -696.58594 -764.44455 521.49819 -0.01463 0.00000 0.00000 0.00000 + C 4.39728 2.67538 2.56449 -0.00306 -0.03533 0.05111 -1315.78232 1699.87336 -2839.26199 -0.01823 0.00000 0.00000 0.00000 + C 3.65588 0.01276 0.02200 -0.05438 0.00413 -0.07824 -518.17316 -470.01043 1052.81128 0.01943 0.00000 0.00000 0.00000 + C 4.41701 0.92342 0.85572 0.01190 0.01527 0.07555 -1640.58573 132.40093 369.96360 -0.00890 0.00000 0.00000 0.00000 +16 +time= 579.000 (fs) Energy= -92.27873 (Hartree) Temperature= 1278.136 (Given Temp.= 640.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09581 3.50422 3.53968 -0.05116 0.01203 0.02814 795.08839 -1728.22370 1538.67243 -0.01835 0.00000 0.00000 0.00000 + C 0.95815 4.43746 4.47827 -0.03709 0.00293 -0.00260 904.94744 -148.78516 135.85917 0.00892 0.00000 0.00000 0.00000 + C 0.07361 1.77777 1.83555 -0.03234 -0.02539 -0.03606 -129.27333 -192.03470 925.00174 -0.00836 0.00000 0.00000 0.00000 + C 0.97867 2.61313 2.65763 -0.00471 0.03223 0.02596 -1057.88028 955.41063 -602.03342 0.00542 0.00000 0.00000 0.00000 + C 1.83635 -0.03267 1.77570 -0.04613 0.04270 -0.02343 200.82495 -1069.66783 -512.93122 0.00638 0.00000 0.00000 0.00000 + C 2.60903 0.87077 2.70948 0.07326 -0.05084 0.00384 2039.47432 -477.61529 -215.39652 0.01594 0.00000 0.00000 0.00000 + C 1.88794 1.78205 3.59455 -0.07757 0.01968 -0.01073 1059.45435 -595.12495 576.22776 -0.00387 0.00000 0.00000 0.00000 + C 2.72993 2.75938 4.41098 0.04854 -0.08358 0.06897 157.28351 354.47169 59.87621 -0.00852 0.00000 0.00000 0.00000 + C 1.68503 1.82039 0.01706 0.03882 -0.03087 -0.05912 338.63122 -573.45508 852.61045 0.01297 0.00000 0.00000 0.00000 + C 2.54576 2.69554 0.84885 0.03056 0.00843 0.02221 -967.54584 1826.77784 -899.77139 0.00608 0.00000 0.00000 0.00000 + C 1.72993 3.60609 1.80263 0.03032 -0.01457 -0.02552 654.86085 647.75500 -744.86098 0.00640 0.00000 0.00000 0.00000 + C 2.70115 4.41372 2.72479 -0.01894 0.05533 0.00250 153.58381 275.76094 -245.74034 0.00117 0.00000 0.00000 0.00000 + C 3.33579 1.72736 1.77503 0.06853 0.05813 -0.05012 -417.03020 -597.43371 373.46972 -0.01217 0.00000 0.00000 0.00000 + C 4.38374 2.69123 2.53769 0.00332 -0.05481 0.07430 -1354.18966 1585.28207 -2680.55683 -0.02478 0.00000 0.00000 0.00000 + C 3.64832 0.00815 0.02947 -0.05154 0.01536 -0.09070 -755.39194 -461.84628 746.82591 0.02190 0.00000 0.00000 0.00000 + C 4.40078 0.92540 0.86265 0.02630 0.01360 0.07122 -1622.83761 198.72854 692.74731 -0.00914 0.00000 0.00000 0.00000 +16 +time= 580.000 (fs) Energy= -92.27343 (Hartree) Temperature= 1251.849 (Given Temp.= 639.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10176 3.48716 3.55649 -0.05245 0.02987 0.01505 594.76742 -1706.40070 1681.38751 -0.01820 0.00000 0.00000 0.00000 + C 0.96580 4.43607 4.47955 -0.03726 -0.00201 0.00390 765.08171 -139.08676 127.52400 0.00891 0.00000 0.00000 0.00000 + C 0.07094 1.77476 1.84345 -0.02802 -0.01893 -0.04263 -266.23430 -301.09824 790.10959 -0.00918 0.00000 0.00000 0.00000 + C 0.96772 2.62418 2.65260 0.01500 0.01689 0.03278 -1094.85954 1105.28835 -503.34769 0.00720 0.00000 0.00000 0.00000 + C 1.83647 -0.04176 1.76952 -0.03598 0.05719 -0.01997 11.77798 -909.27322 -618.67945 0.00640 0.00000 0.00000 0.00000 + C 2.63282 0.86380 2.70745 0.05361 -0.05515 0.01522 2378.14243 -697.44152 -202.60790 0.01791 0.00000 0.00000 0.00000 + C 1.89548 1.77683 3.59996 -0.08157 0.02367 -0.02036 753.36553 -522.90986 541.19686 -0.00818 0.00000 0.00000 0.00000 + C 2.73355 2.75950 4.41447 0.04050 -0.09586 0.06747 362.14812 11.79110 348.64898 -0.00573 0.00000 0.00000 0.00000 + C 1.69009 1.81328 0.02326 0.03018 -0.01760 -0.07437 505.92439 -711.61657 620.40601 0.01354 0.00000 0.00000 0.00000 + C 2.53720 2.71446 0.84064 0.03622 -0.01465 0.02940 -856.00692 1891.69047 -821.58204 0.00326 0.00000 0.00000 0.00000 + C 1.73785 3.61207 1.79400 0.01215 -0.00783 -0.01759 791.90003 597.50492 -863.13097 0.00630 0.00000 0.00000 0.00000 + C 2.70192 4.41882 2.72240 -0.02012 0.04903 0.01088 77.12129 510.80447 -239.05042 0.00334 0.00000 0.00000 0.00000 + C 3.33440 1.72371 1.77674 0.06646 0.06830 -0.05755 -138.21812 -364.99476 170.93954 -0.01004 0.00000 0.00000 0.00000 + C 4.37011 2.70506 2.51354 0.00789 -0.06940 0.09143 -1362.51700 1382.61911 -2414.33806 -0.03011 0.00000 0.00000 0.00000 + C 3.63850 0.00409 0.03328 -0.04549 0.02617 -0.09585 -982.62691 -405.45605 381.27501 0.02338 0.00000 0.00000 0.00000 + C 4.38539 0.92799 0.87266 0.03898 0.01063 0.06094 -1539.76611 258.57926 1001.24902 -0.00883 0.00000 0.00000 0.00000 +16 +time= 581.000 (fs) Energy= -92.26874 (Hartree) Temperature= 1217.168 (Given Temp.= 639.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10561 3.47111 3.57416 -0.05144 0.04680 0.00177 384.42439 -1605.12152 1766.98745 -0.01754 0.00000 0.00000 0.00000 + C 0.97201 4.43457 4.48100 -0.03671 -0.00590 0.00833 620.26772 -149.39281 145.78694 0.00929 0.00000 0.00000 0.00000 + C 0.06708 1.77092 1.84969 -0.02172 -0.01059 -0.04676 -386.46106 -384.03035 623.63558 -0.00957 0.00000 0.00000 0.00000 + C 0.95725 2.63608 2.64886 0.03156 0.00141 0.03670 -1047.18232 1190.40043 -373.35061 0.00912 0.00000 0.00000 0.00000 + C 1.83509 -0.04860 1.76242 -0.02376 0.06599 -0.01437 -137.83991 -683.56159 -709.80491 0.00590 0.00000 0.00000 0.00000 + C 2.65915 0.85444 2.70603 0.03122 -0.05445 0.02509 2633.25223 -936.48238 -141.67506 0.01907 0.00000 0.00000 0.00000 + C 1.89972 1.77251 3.60460 -0.08053 0.02536 -0.02726 423.96865 -431.48940 464.05326 -0.01173 0.00000 0.00000 0.00000 + C 2.73890 2.75563 4.42081 0.02962 -0.10385 0.06144 535.55457 -387.15309 634.50582 -0.00307 0.00000 0.00000 0.00000 + C 1.69647 1.80533 0.02646 0.02184 -0.00485 -0.08331 638.31159 -794.52694 319.52935 0.01341 0.00000 0.00000 0.00000 + C 2.53003 2.73302 0.83354 0.04010 -0.03717 0.03292 -716.78883 1856.09648 -709.94367 0.00063 0.00000 0.00000 0.00000 + C 1.74638 3.61780 1.78452 -0.00595 -0.00078 -0.00686 853.12272 572.86007 -947.64034 0.00570 0.00000 0.00000 0.00000 + C 2.70187 4.42604 2.72043 -0.02177 0.04102 0.01650 -5.62723 721.67980 -196.64389 0.00522 0.00000 0.00000 0.00000 + C 3.33577 1.72285 1.77608 0.06337 0.07341 -0.05934 136.52086 -85.68116 -65.99012 -0.00858 0.00000 0.00000 0.00000 + C 4.35663 2.71618 2.49288 0.01185 -0.07848 0.10272 -1348.02509 1112.26943 -2065.94453 -0.03369 0.00000 0.00000 0.00000 + C 3.62665 0.00107 0.03316 -0.03701 0.03514 -0.09334 -1185.21067 -302.07118 -12.21190 0.02352 0.00000 0.00000 0.00000 + C 4.37140 0.93105 0.88535 0.04977 0.00683 0.04490 -1398.28763 306.20422 1268.70662 -0.00770 0.00000 0.00000 0.00000 +16 +time= 582.000 (fs) Energy= -92.26544 (Hartree) Temperature= 1189.695 (Given Temp.= 639.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10735 3.45683 3.59210 -0.04808 0.06189 -0.01135 174.61750 -1427.77556 1793.54768 -0.01583 0.00000 0.00000 0.00000 + C 0.97675 4.43282 4.48283 -0.03558 -0.00811 0.01005 474.22349 -175.51075 182.21660 0.00972 0.00000 0.00000 0.00000 + C 0.06227 1.76660 1.85405 -0.01359 -0.00108 -0.04817 -481.00069 -432.13033 436.19656 -0.00962 0.00000 0.00000 0.00000 + C 0.94798 2.64817 2.64662 0.04429 -0.01355 0.03817 -927.33472 1209.07630 -224.57069 0.01067 0.00000 0.00000 0.00000 + C 1.83271 -0.05276 1.75465 -0.01092 0.06789 -0.00658 -238.20316 -416.58004 -776.93552 0.00567 0.00000 0.00000 0.00000 + C 2.68706 0.84271 2.70565 0.00738 -0.04792 0.03209 2791.17477 -1172.85294 -38.67571 0.01870 0.00000 0.00000 0.00000 + C 1.90065 1.76920 3.60816 -0.07541 0.02478 -0.03104 93.65687 -330.68151 355.92810 -0.01389 0.00000 0.00000 0.00000 + C 2.74555 2.74740 4.42978 0.01684 -0.10623 0.05073 664.29582 -822.96905 896.94084 -0.00098 0.00000 0.00000 0.00000 + C 1.70383 1.79710 0.02623 0.01315 0.00717 -0.08600 735.82987 -823.17649 -23.09879 0.01275 0.00000 0.00000 0.00000 + C 2.52445 2.75024 0.82773 0.04254 -0.05806 0.03315 -557.91227 1721.52820 -580.49681 -0.00160 0.00000 0.00000 0.00000 + C 1.75475 3.62355 1.77466 -0.02276 0.00595 0.00598 837.42508 575.78710 -986.12348 0.00455 0.00000 0.00000 0.00000 + C 2.70090 4.43504 2.71913 -0.02351 0.03182 0.01873 -96.31031 899.96558 -129.95419 0.00665 0.00000 0.00000 0.00000 + C 3.33978 1.72504 1.77295 0.05854 0.07316 -0.05505 401.28911 218.59483 -313.13790 -0.00811 0.00000 0.00000 0.00000 + C 4.34350 2.72416 2.47627 0.01624 -0.08175 0.10833 -1313.33901 798.03631 -1660.90148 -0.03560 0.00000 0.00000 0.00000 + C 3.61313 -0.00052 0.02916 -0.02702 0.04074 -0.08352 -1351.88953 -159.23349 -400.11046 0.02268 0.00000 0.00000 0.00000 + C 4.35934 0.93443 0.90004 0.05866 0.00291 0.02393 -1206.52281 337.92185 1469.17525 -0.00578 0.00000 0.00000 0.00000 +16 +time= 583.000 (fs) Energy= -92.26347 (Hartree) Temperature= 1174.989 (Given Temp.= 638.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10712 3.44500 3.60971 -0.04259 0.07418 -0.02414 -23.76498 -1182.36797 1761.18272 -0.01305 0.00000 0.00000 0.00000 + C 0.98005 4.43071 4.48508 -0.03416 -0.00811 0.00886 330.16495 -210.51590 225.56562 0.00987 0.00000 0.00000 0.00000 + C 0.05686 1.76220 1.85645 -0.00413 0.00849 -0.04660 -541.51925 -440.04341 239.93017 -0.00939 0.00000 0.00000 0.00000 + C 0.94047 2.65980 2.64594 0.05303 -0.02705 0.03802 -751.21858 1162.77181 -67.79112 0.01162 0.00000 0.00000 0.00000 + C 1.82985 -0.05414 1.74654 0.00132 0.06260 0.00332 -285.69474 -138.02343 -810.43980 0.00643 0.00000 0.00000 0.00000 + C 2.71550 0.82889 2.70659 -0.01643 -0.03574 0.03506 2844.35241 -1381.25712 94.36768 0.01639 0.00000 0.00000 0.00000 + C 1.89847 1.76690 3.61046 -0.06717 0.02199 -0.03166 -218.82840 -230.39785 230.09162 -0.01446 0.00000 0.00000 0.00000 + C 2.75294 2.73469 4.44093 0.00306 -0.10208 0.03563 739.42201 -1270.56246 1114.98831 0.00041 0.00000 0.00000 0.00000 + C 1.71179 1.78910 0.02242 0.00342 0.01819 -0.08314 796.21934 -800.00722 -380.14986 0.01175 0.00000 0.00000 0.00000 + C 2.52059 2.76518 0.82326 0.04379 -0.07624 0.03100 -386.07582 1494.60868 -447.44856 -0.00360 0.00000 0.00000 0.00000 + C 1.76225 3.62961 1.76497 -0.03719 0.01155 0.01989 749.57447 605.26477 -969.19567 0.00281 0.00000 0.00000 0.00000 + C 2.69895 4.44544 2.71860 -0.02486 0.02211 0.01726 -194.90735 1039.50652 -53.11447 0.00762 0.00000 0.00000 0.00000 + C 3.34626 1.73028 1.76751 0.05182 0.06780 -0.04495 647.38158 524.18765 -544.09988 -0.00840 0.00000 0.00000 0.00000 + C 4.33093 2.72881 2.46403 0.02189 -0.07935 0.10912 -1256.81954 465.26143 -1224.55742 -0.03583 0.00000 0.00000 0.00000 + C 3.59837 -0.00043 0.02166 -0.01637 0.04177 -0.06731 -1475.25418 8.71307 -749.93340 0.02086 0.00000 0.00000 0.00000 + C 4.34961 0.93796 0.91585 0.06557 -0.00042 -0.00062 -973.03193 352.86144 1580.60405 -0.00303 0.00000 0.00000 0.00000 +16 +time= 584.000 (fs) Energy= -92.26202 (Hartree) Temperature= 1167.272 (Given Temp.= 638.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10511 3.43619 3.62642 -0.03528 0.08296 -0.03602 -200.74883 -881.37024 1671.06285 -0.00933 0.00000 0.00000 0.00000 + C 0.98195 4.42826 4.48772 -0.03254 -0.00581 0.00505 190.13173 -245.23263 263.65788 0.00971 0.00000 0.00000 0.00000 + C 0.05124 1.75813 1.85693 0.00612 0.01700 -0.04208 -561.93003 -407.24339 48.14975 -0.00915 0.00000 0.00000 0.00000 + C 0.93511 2.67037 2.64683 0.05773 -0.03830 0.03686 -535.85414 1057.25155 89.52065 0.01166 0.00000 0.00000 0.00000 + C 1.82703 -0.05293 1.73853 0.01213 0.05079 0.01479 -282.07777 120.84898 -801.15604 0.00795 0.00000 0.00000 0.00000 + C 2.74342 0.81352 2.70900 -0.03912 -0.01901 0.03363 2791.98104 -1537.15654 240.32901 0.01217 0.00000 0.00000 0.00000 + C 1.89348 1.76550 3.61146 -0.05672 0.01708 -0.02935 -498.83124 -140.45303 100.20116 -0.01404 0.00000 0.00000 0.00000 + C 2.76050 2.71768 4.45362 -0.01118 -0.09091 0.01698 756.00290 -1700.89693 1269.04536 0.00171 0.00000 0.00000 0.00000 + C 1.71994 1.78181 0.01516 -0.00758 0.02805 -0.07548 814.64168 -729.01515 -726.94894 0.01039 0.00000 0.00000 0.00000 + C 2.51852 2.77705 0.82004 0.04401 -0.09051 0.02767 -206.94393 1186.99241 -321.36336 -0.00517 0.00000 0.00000 0.00000 + C 1.76824 3.63617 1.75605 -0.04825 0.01521 0.03357 599.35195 656.65859 -892.11822 0.00056 0.00000 0.00000 0.00000 + C 2.69596 4.45681 2.71878 -0.02531 0.01227 0.01202 -299.32385 1137.09817 18.22261 0.00831 0.00000 0.00000 0.00000 + C 3.35491 1.73836 1.76018 0.04347 0.05799 -0.03031 865.61994 808.32405 -733.48378 -0.00874 0.00000 0.00000 0.00000 + C 4.31920 2.73020 2.45624 0.02919 -0.07198 0.10619 -1173.40010 138.95796 -778.95001 -0.03437 0.00000 0.00000 0.00000 + C 3.58286 0.00139 0.01133 -0.00568 0.03771 -0.04646 -1551.69686 182.03139 -1033.18117 0.01784 0.00000 0.00000 0.00000 + C 4.34254 0.94149 0.93172 0.07019 -0.00269 -0.02705 -706.92250 353.20479 1587.01224 0.00050 0.00000 0.00000 0.00000 +16 +time= 585.000 (fs) Energy= -92.26006 (Hartree) Temperature= 1153.772 (Given Temp.= 638.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10163 3.43079 3.64169 -0.02655 0.08755 -0.04646 -347.80003 -540.56687 1527.18988 -0.00533 0.00000 0.00000 0.00000 + C 0.98251 4.42556 4.49057 -0.03095 -0.00155 -0.00086 55.67426 -270.04572 285.40728 0.00918 0.00000 0.00000 0.00000 + C 0.04585 1.75474 1.85567 0.01646 0.02323 -0.03473 -538.69473 -338.10393 -125.94369 -0.00886 0.00000 0.00000 0.00000 + C 0.93212 2.67939 2.64926 0.05875 -0.04636 0.03505 -298.78236 902.05391 242.43227 0.01083 0.00000 0.00000 0.00000 + C 1.82470 -0.04962 1.73111 0.02117 0.03385 0.02708 -233.02957 331.58713 -742.44043 0.01018 0.00000 0.00000 0.00000 + C 2.76981 0.79732 2.71280 -0.05955 0.00045 0.02814 2638.55279 -1620.70174 380.35205 0.00693 0.00000 0.00000 0.00000 + C 1.88612 1.76479 3.61125 -0.04478 0.01030 -0.02466 -735.59579 -70.12800 -21.04552 -0.01321 0.00000 0.00000 0.00000 + C 2.76762 2.69686 4.46705 -0.02571 -0.07291 -0.00414 711.78803 -2082.72415 1343.39648 0.00299 0.00000 0.00000 0.00000 + C 1.72779 1.77566 0.00474 -0.01967 0.03679 -0.06390 785.53008 -615.14860 -1041.84297 0.00852 0.00000 0.00000 0.00000 + C 2.51826 2.78521 0.81797 0.04314 -0.09981 0.02425 -25.66282 816.00512 -207.79537 -0.00623 0.00000 0.00000 0.00000 + C 1.77225 3.64339 1.74849 -0.05519 0.01610 0.04566 401.12901 721.75554 -755.93071 -0.00202 0.00000 0.00000 0.00000 + C 2.69191 4.46872 2.71946 -0.02445 0.00266 0.00333 -405.40221 1191.54845 68.06748 0.00879 0.00000 0.00000 0.00000 + C 3.36539 1.74887 1.75156 0.03402 0.04483 -0.01299 1048.07306 1051.08522 -861.32597 -0.00878 0.00000 0.00000 0.00000 + C 4.30863 2.72862 2.45282 0.03796 -0.06047 0.10054 -1056.53959 -158.65626 -341.69299 -0.03139 0.00000 0.00000 0.00000 + C 3.56705 0.00477 -0.00096 0.00453 0.02889 -0.02303 -1580.43547 338.80378 -1228.84161 0.01401 0.00000 0.00000 0.00000 + C 4.33835 0.94492 0.94652 0.07202 -0.00352 -0.05338 -418.80468 343.23610 1480.01382 0.00440 0.00000 0.00000 0.00000 +16 +time= 586.000 (fs) Energy= -92.25688 (Hartree) Temperature= 1122.377 (Given Temp.= 637.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09705 3.42900 3.65505 -0.01704 0.08745 -0.05460 -458.18928 -178.89087 1336.25584 -0.00158 0.00000 0.00000 0.00000 + C 0.98178 4.42279 4.49339 -0.02931 0.00409 -0.00801 -72.59782 -276.68147 282.07964 0.00800 0.00000 0.00000 0.00000 + C 0.04114 1.75232 1.85297 0.02640 0.02640 -0.02491 -471.35253 -242.30530 -269.66697 -0.00827 0.00000 0.00000 0.00000 + C 0.93156 2.68650 2.65313 0.05631 -0.05066 0.03279 -56.32270 711.03076 387.62233 0.00911 0.00000 0.00000 0.00000 + C 1.82324 -0.04490 1.72480 0.02822 0.01391 0.03919 -145.98462 471.86514 -630.98363 0.01275 0.00000 0.00000 0.00000 + C 2.79375 0.78111 2.71777 -0.07739 0.02067 0.01932 2394.04284 -1620.15412 497.08665 0.00173 0.00000 0.00000 0.00000 + C 1.87690 1.76452 3.61002 -0.03198 0.00208 -0.01821 -921.72702 -27.56718 -123.02206 -0.01214 0.00000 0.00000 0.00000 + C 2.77368 2.67300 4.48033 -0.04014 -0.04937 -0.02607 605.72241 -2385.96857 1327.36455 0.00407 0.00000 0.00000 0.00000 + C 1.73484 1.77102 -0.00833 -0.03220 0.04436 -0.04935 704.49420 -463.49065 -1306.96456 0.00623 0.00000 0.00000 0.00000 + C 2.51979 2.78925 0.81689 0.04113 -0.10349 0.02178 152.43799 403.80622 -107.61893 -0.00717 0.00000 0.00000 0.00000 + C 1.77398 3.65128 1.74281 -0.05741 0.01366 0.05506 172.86619 788.89758 -567.67094 -0.00453 0.00000 0.00000 0.00000 + C 2.68684 4.48076 2.72028 -0.02207 -0.00634 -0.00807 -507.16395 1203.48970 81.92976 0.00895 0.00000 0.00000 0.00000 + C 3.37729 1.76124 1.74241 0.02455 0.02942 0.00457 1189.30677 1237.32724 -915.71013 -0.00809 0.00000 0.00000 0.00000 + C 4.29963 2.72453 2.45356 0.04745 -0.04586 0.09313 -900.68583 -408.88674 73.90034 -0.02731 0.00000 0.00000 0.00000 + C 3.55142 0.00936 -0.01421 0.01412 0.01659 0.00083 -1563.26488 458.58053 -1325.03842 0.01015 0.00000 0.00000 0.00000 + C 4.33714 0.94821 0.95912 0.07060 -0.00289 -0.07758 -121.58176 328.94775 1260.43654 0.00809 0.00000 0.00000 0.00000 +16 +time= 587.000 (fs) Energy= -92.25249 (Hartree) Temperature= 1068.759 (Given Temp.= 637.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09177 3.43082 3.66614 -0.00738 0.08252 -0.05980 -528.24131 182.65128 1108.82009 0.00195 0.00000 0.00000 0.00000 + C 0.97984 4.42020 4.49588 -0.02753 0.01031 -0.01530 -193.90806 -259.37566 248.60138 0.00597 0.00000 0.00000 0.00000 + C 0.03752 1.75099 1.84925 0.03541 0.02607 -0.01337 -361.92802 -132.87979 -372.17541 -0.00713 0.00000 0.00000 0.00000 + C 0.93332 2.69151 2.65836 0.05083 -0.05089 0.02997 176.10414 500.70493 522.59395 0.00642 0.00000 0.00000 0.00000 + C 1.82294 -0.03961 1.72012 0.03311 -0.00665 0.04989 -29.50940 528.64780 -468.14856 0.01510 0.00000 0.00000 0.00000 + C 2.81445 0.76579 2.72353 -0.09282 0.04029 0.00798 2070.55641 -1532.43430 576.22926 -0.00342 0.00000 0.00000 0.00000 + C 1.86638 1.76433 3.60804 -0.01902 -0.00719 -0.01084 -1052.86140 -18.92908 -198.04006 -0.01060 0.00000 0.00000 0.00000 + C 2.77806 2.64713 4.49251 -0.05383 -0.02214 -0.04692 438.70312 -2586.56693 1217.79636 0.00492 0.00000 0.00000 0.00000 + C 1.74054 1.76823 -0.02342 -0.04426 0.05068 -0.03268 570.12144 -279.55745 -1508.94318 0.00361 0.00000 0.00000 0.00000 + C 2.52300 2.78901 0.81672 0.03797 -0.10117 0.02063 321.81829 -24.36565 -17.46685 -0.00815 0.00000 0.00000 0.00000 + C 1.77333 3.65972 1.73942 -0.05491 0.00791 0.06096 -64.90400 844.22488 -339.34663 -0.00684 0.00000 0.00000 0.00000 + C 2.68086 4.49251 2.72077 -0.01816 -0.01464 -0.02111 -597.94352 1175.58643 48.49223 0.00930 0.00000 0.00000 0.00000 + C 3.39017 1.77482 1.73345 0.01595 0.01280 0.02034 1288.71639 1357.11374 -895.50236 -0.00608 0.00000 0.00000 0.00000 + C 4.29259 2.71855 2.45815 0.05683 -0.02925 0.08472 -703.68243 -597.79294 458.61869 -0.02256 0.00000 0.00000 0.00000 + C 3.53639 0.01462 -0.02741 0.02309 0.00242 0.02325 -1502.99867 526.45798 -1319.66837 0.00631 0.00000 0.00000 0.00000 + C 4.33883 0.95138 0.96850 0.06553 -0.00119 -0.09786 169.95703 316.51475 938.13947 0.01119 0.00000 0.00000 0.00000 +16 +time= 588.000 (fs) Energy= -92.24774 (Hartree) Temperature= 999.530 (Given Temp.= 637.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08619 3.43605 3.67472 0.00173 0.07303 -0.06174 -557.12133 522.67734 858.25075 0.00509 0.00000 0.00000 0.00000 + C 0.97677 4.41804 4.49773 -0.02528 0.01626 -0.02173 -307.09193 -215.89719 184.65598 0.00306 0.00000 0.00000 0.00000 + C 0.03537 1.75075 1.84499 0.04305 0.02251 -0.00111 -214.74007 -24.78553 -426.05576 -0.00551 0.00000 0.00000 0.00000 + C 0.93717 2.69440 2.66481 0.04284 -0.04712 0.02663 385.11134 288.97453 644.56641 0.00307 0.00000 0.00000 0.00000 + C 1.82401 -0.03462 1.71751 0.03556 -0.02554 0.05807 107.03534 499.42101 -260.58750 0.01680 0.00000 0.00000 0.00000 + C 2.83126 0.75218 2.72960 -0.10543 0.05803 -0.00481 1680.19345 -1360.91390 607.25685 -0.00817 0.00000 0.00000 0.00000 + C 1.85510 1.76384 3.60562 -0.00629 -0.01694 -0.00338 -1127.99223 -48.50816 -242.07886 -0.00852 0.00000 0.00000 0.00000 + C 2.78021 2.62044 4.50271 -0.06576 0.00652 -0.06491 214.82359 -2669.13529 1020.03085 0.00572 0.00000 0.00000 0.00000 + C 1.74439 1.76753 -0.03981 -0.05476 0.05546 -0.01486 385.27095 -69.38840 -1638.67042 0.00077 0.00000 0.00000 0.00000 + C 2.52778 2.78459 0.81739 0.03375 -0.09309 0.02078 477.22641 -441.83432 67.78056 -0.00897 0.00000 0.00000 0.00000 + C 1.77042 3.66846 1.73855 -0.04813 -0.00066 0.06294 -291.52442 874.05818 -86.56091 -0.00898 0.00000 0.00000 0.00000 + C 2.67415 4.50362 2.72038 -0.01289 -0.02202 -0.03426 -671.07038 1111.19073 -38.76800 0.01016 0.00000 0.00000 0.00000 + C 3.40367 1.78887 1.72537 0.00887 -0.00413 0.03280 1349.97293 1405.35538 -808.48238 -0.00314 0.00000 0.00000 0.00000 + C 4.28792 2.71138 2.46622 0.06529 -0.01185 0.07570 -466.94197 -716.44969 806.75924 -0.01747 0.00000 0.00000 0.00000 + C 3.52236 0.01997 -0.03960 0.03111 -0.01188 0.04265 -1402.80085 534.68165 -1219.18074 0.00251 0.00000 0.00000 0.00000 + C 4.34323 0.95448 0.97381 0.05689 0.00111 -0.11280 439.64918 310.55366 531.08394 0.01359 0.00000 0.00000 0.00000 +16 +time= 589.000 (fs) Energy= -92.24410 (Hartree) Temperature= 931.843 (Given Temp.= 636.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08072 3.44426 3.68072 0.00961 0.05959 -0.06049 -547.30183 821.28777 599.31656 0.00776 0.00000 0.00000 0.00000 + C 0.97267 4.41656 4.49867 -0.02214 0.02114 -0.02649 -409.95390 -147.67419 94.10846 -0.00007 0.00000 0.00000 0.00000 + C 0.03501 1.75143 1.84071 0.04859 0.01672 0.01035 -36.25358 68.27134 -428.46969 -0.00347 0.00000 0.00000 0.00000 + C 0.94277 2.69533 2.67232 0.03287 -0.03998 0.02273 559.68861 93.25716 751.15008 -0.00073 0.00000 0.00000 0.00000 + C 1.82654 -0.03070 1.71731 0.03525 -0.04083 0.06286 253.00144 391.65849 -19.78757 0.01719 0.00000 0.00000 0.00000 + C 2.84362 0.74103 2.73545 -0.11485 0.07317 -0.01816 1236.77211 -1114.64443 584.35375 -0.01214 0.00000 0.00000 0.00000 + C 1.84361 1.76266 3.60307 0.00580 -0.02653 0.00324 -1148.36568 -118.05342 -254.80201 -0.00576 0.00000 0.00000 0.00000 + C 2.77964 2.59415 4.51018 -0.07447 0.03437 -0.07842 -57.62094 -2628.66497 747.20774 0.00629 0.00000 0.00000 0.00000 + C 1.74596 1.76913 -0.05673 -0.06257 0.05811 0.00316 157.34280 159.75105 -1691.65387 -0.00210 0.00000 0.00000 0.00000 + C 2.53392 2.77635 0.81892 0.02876 -0.07990 0.02175 613.84633 -823.44071 153.16002 -0.00954 0.00000 0.00000 0.00000 + C 1.76553 3.67713 1.74029 -0.03812 -0.01119 0.06112 -488.67414 867.00651 173.44865 -0.01079 0.00000 0.00000 0.00000 + C 2.66694 4.51377 2.71858 -0.00685 -0.02843 -0.04594 -720.96548 1014.84511 -179.87599 0.01133 0.00000 0.00000 0.00000 + C 3.41747 1.80268 1.71867 0.00365 -0.02057 0.04141 1379.59903 1381.31324 -669.13685 0.00050 0.00000 0.00000 0.00000 + C 4.28597 2.70377 2.47736 0.07198 0.00526 0.06626 -195.47909 -761.61245 1114.87735 -0.01266 0.00000 0.00000 0.00000 + C 3.50969 0.02480 -0.04997 0.03750 -0.02473 0.05776 -1267.55798 483.05491 -1037.10775 -0.00096 0.00000 0.00000 0.00000 + C 4.34995 0.95762 0.97445 0.04525 0.00322 -0.12142 671.92231 313.64458 63.21112 0.01516 0.00000 0.00000 0.00000 +16 +time= 590.000 (fs) Energy= -92.24324 (Hartree) Temperature= 888.153 (Given Temp.= 636.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07568 3.45488 3.68418 0.01573 0.04323 -0.05653 -504.27114 1061.76662 346.26279 0.01008 0.00000 0.00000 0.00000 + C 0.96769 4.41597 4.49851 -0.01766 0.02451 -0.02895 -498.62780 -59.44731 -15.58404 -0.00296 0.00000 0.00000 0.00000 + C 0.03665 1.75280 1.83688 0.05122 0.01000 0.01947 164.16773 136.87231 -383.01945 -0.00127 0.00000 0.00000 0.00000 + C 0.94968 2.69461 2.68072 0.02153 -0.03033 0.01836 691.48360 -71.95113 840.09992 -0.00482 0.00000 0.00000 0.00000 + C 1.83051 -0.02849 1.71971 0.03192 -0.05132 0.06374 396.58664 221.04696 239.45613 0.01623 0.00000 0.00000 0.00000 + C 2.85118 0.73298 2.74051 -0.12063 0.08509 -0.03082 755.43709 -805.78755 505.82447 -0.01547 0.00000 0.00000 0.00000 + C 1.83244 1.76040 3.60067 0.01696 -0.03503 0.00817 -1117.16899 -226.48095 -239.74588 -0.00231 0.00000 0.00000 0.00000 + C 2.77599 2.56945 4.51437 -0.07863 0.05953 -0.08606 -364.21895 -2470.03479 419.30683 0.00651 0.00000 0.00000 0.00000 + C 1.74495 1.77311 -0.07340 -0.06661 0.05790 0.02048 -101.62036 398.35886 -1667.70786 -0.00459 0.00000 0.00000 0.00000 + C 2.54120 2.76488 0.82134 0.02321 -0.06257 0.02288 728.36043 -1147.29784 241.88794 -0.00989 0.00000 0.00000 0.00000 + C 1.75910 3.68529 1.74453 -0.02625 -0.02246 0.05565 -642.70764 815.48400 424.29230 -0.01183 0.00000 0.00000 0.00000 + C 2.65949 4.52269 2.71490 -0.00057 -0.03365 -0.05445 -744.62354 891.31730 -367.98127 0.01258 0.00000 0.00000 0.00000 + C 3.43133 1.81556 1.71373 0.00038 -0.03569 0.04628 1385.75300 1287.83714 -494.10126 0.00468 0.00000 0.00000 0.00000 + C 4.28699 2.69642 2.49117 0.07633 0.02105 0.05635 102.36067 -734.90845 1380.88155 -0.00855 0.00000 0.00000 0.00000 + C 3.49864 0.02858 -0.05789 0.04167 -0.03493 0.06800 -1104.96283 378.17809 -792.35536 -0.00414 0.00000 0.00000 0.00000 + C 4.35849 0.96087 0.97007 0.03163 0.00424 -0.12299 854.05210 325.04674 -437.51681 0.01574 0.00000 0.00000 0.00000 +16 +time= 591.000 (fs) Energy= -92.24639 (Hartree) Temperature= 888.439 (Given Temp.= 636.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07132 3.46720 3.68529 0.01950 0.02527 -0.05071 -435.69951 1231.88218 110.88654 0.01205 0.00000 0.00000 0.00000 + C 0.96201 4.41639 4.49717 -0.01166 0.02620 -0.02897 -567.64411 42.07416 -134.60910 -0.00532 0.00000 0.00000 0.00000 + C 0.04039 1.75457 1.83388 0.05021 0.00391 0.02473 373.83534 177.12390 -299.81237 0.00083 0.00000 0.00000 0.00000 + C 0.95743 2.69265 2.68981 0.00944 -0.01932 0.01377 774.88483 -196.20661 909.46605 -0.00880 0.00000 0.00000 0.00000 + C 1.83576 -0.02841 1.72471 0.02565 -0.05654 0.06073 525.00224 8.09921 500.28049 0.01418 0.00000 0.00000 0.00000 + C 2.85371 0.72849 2.74426 -0.12228 0.09319 -0.04170 252.79631 -449.10502 375.17353 -0.01811 0.00000 0.00000 0.00000 + C 1.82205 1.75671 3.59863 0.02693 -0.04163 0.01055 -1038.91544 -368.94045 -204.15391 0.00161 0.00000 0.00000 0.00000 + C 2.76914 2.54739 4.51499 -0.07725 0.08000 -0.08699 -685.39356 -2205.99696 61.75280 0.00627 0.00000 0.00000 0.00000 + C 1.74119 1.77945 -0.08911 -0.06590 0.05410 0.03644 -375.24975 633.93009 -1570.62399 -0.00644 0.00000 0.00000 0.00000 + C 2.54938 2.75092 0.82469 0.01740 -0.04250 0.02357 818.36467 -1396.21833 334.40059 -0.00997 0.00000 0.00000 0.00000 + C 1.75164 3.69246 1.75103 -0.01388 -0.03335 0.04678 -746.02753 716.90224 650.41079 -0.01194 0.00000 0.00000 0.00000 + C 2.65208 4.53015 2.70901 0.00518 -0.03742 -0.05843 -741.40112 746.06827 -589.35595 0.01368 0.00000 0.00000 0.00000 + C 3.44509 1.82687 1.71074 -0.00122 -0.04878 0.04803 1376.77048 1131.17315 -299.60730 0.00870 0.00000 0.00000 0.00000 + C 4.29115 2.68999 2.50720 0.07772 0.03464 0.04581 415.90278 -642.52389 1602.64245 -0.00495 0.00000 0.00000 0.00000 + C 3.48939 0.03090 -0.06296 0.04324 -0.04161 0.07312 -925.02812 231.57526 -506.15876 -0.00715 0.00000 0.00000 0.00000 + C 4.36827 0.96427 0.96066 0.01709 0.00328 -0.11721 977.80248 340.16280 -940.69184 0.01536 0.00000 0.00000 0.00000 +16 +time= 592.000 (fs) Energy= -92.25380 (Hartree) Temperature= 942.523 (Given Temp.= 635.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06781 3.48045 3.68430 0.02071 0.00730 -0.04400 -351.64519 1325.26250 -98.70897 0.01361 0.00000 0.00000 0.00000 + C 0.95590 4.41789 4.49464 -0.00445 0.02628 -0.02671 -610.72636 149.69280 -252.54101 -0.00670 0.00000 0.00000 0.00000 + C 0.04616 1.75649 1.83193 0.04504 -0.00058 0.02531 577.19130 191.81724 -195.26708 0.00268 0.00000 0.00000 0.00000 + C 0.96550 2.68991 2.69940 -0.00269 -0.00810 0.00914 806.91725 -273.89229 958.32324 -0.01228 0.00000 0.00000 0.00000 + C 1.84202 -0.03066 1.73217 0.01684 -0.05661 0.05409 625.95833 -224.57792 745.99876 0.01112 0.00000 0.00000 0.00000 + C 2.85118 0.72787 2.74626 -0.11916 0.09708 -0.04983 -252.82398 -61.40704 200.33795 -0.01997 0.00000 0.00000 0.00000 + C 1.81286 1.75134 3.59704 0.03542 -0.04530 0.00947 -919.01648 -536.93346 -158.81997 0.00575 0.00000 0.00000 0.00000 + C 2.75917 2.52882 4.51202 -0.06973 0.09475 -0.08074 -997.42536 -1857.21305 -296.74802 0.00558 0.00000 0.00000 0.00000 + C 1.73476 1.78797 -0.10318 -0.05982 0.04617 0.05052 -643.27795 851.23588 -1406.75413 -0.00776 0.00000 0.00000 0.00000 + C 2.55821 2.73533 0.82897 0.01146 -0.02126 0.02350 882.76800 -1558.81147 428.60413 -0.00956 0.00000 0.00000 0.00000 + C 1.74368 3.69819 1.75941 -0.00218 -0.04285 0.03489 -796.67867 573.48458 837.42002 -0.01129 0.00000 0.00000 0.00000 + C 2.64494 4.53600 2.70076 0.00989 -0.03945 -0.05697 -713.64025 585.64960 -824.59275 0.01455 0.00000 0.00000 0.00000 + C 3.45869 1.83608 1.70975 -0.00167 -0.05912 0.04742 1359.65624 920.61535 -99.13919 0.01166 0.00000 0.00000 0.00000 + C 4.29847 2.68505 2.52497 0.07568 0.04556 0.03433 732.16422 -494.14806 1777.31712 -0.00142 0.00000 0.00000 0.00000 + C 3.48200 0.03148 -0.06496 0.04207 -0.04443 0.07325 -738.96868 58.41692 -200.59637 -0.01029 0.00000 0.00000 0.00000 + C 4.37866 0.96778 0.94652 0.00267 -0.00046 -0.10402 1039.54759 350.80842 -1414.83373 0.01434 0.00000 0.00000 0.00000 +16 +time= 593.000 (fs) Energy= -92.26445 (Hartree) Temperature= 1043.780 (Given Temp.= 635.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06518 3.49387 3.68152 0.01921 -0.00899 -0.03739 -262.89812 1342.05236 -278.60608 0.01465 0.00000 0.00000 0.00000 + C 0.94968 4.42045 4.49104 0.00362 0.02499 -0.02267 -622.82987 256.54491 -359.74628 -0.00686 0.00000 0.00000 0.00000 + C 0.05372 1.75836 1.83104 0.03586 -0.00299 0.02127 756.57776 187.75677 -89.08226 0.00410 0.00000 0.00000 0.00000 + C 0.97338 2.68687 2.70926 -0.01423 0.00220 0.00460 787.62755 -304.14987 986.23968 -0.01490 0.00000 0.00000 0.00000 + C 1.84891 -0.03520 1.74178 0.00619 -0.05225 0.04459 688.83698 -454.91376 961.00542 0.00730 0.00000 0.00000 0.00000 + C 2.84377 0.73126 2.74620 -0.11093 0.09634 -0.05431 -740.42010 338.81599 -6.59900 -0.02111 0.00000 0.00000 0.00000 + C 1.80522 1.74416 3.59586 0.04230 -0.04504 0.00453 -763.98623 -717.54940 -118.15785 0.00973 0.00000 0.00000 0.00000 + C 2.74642 2.51434 4.50576 -0.05626 0.10372 -0.06790 -1274.14313 -1448.27485 -625.73795 0.00444 0.00000 0.00000 0.00000 + C 1.72593 1.79829 -0.11502 -0.04833 0.03433 0.06231 -882.82834 1032.75853 -1184.53631 -0.00861 0.00000 0.00000 0.00000 + C 2.56742 2.71903 0.83418 0.00540 -0.00027 0.02242 920.89875 -1630.12812 520.99712 -0.00861 0.00000 0.00000 0.00000 + C 1.73570 3.70211 1.76913 0.00807 -0.05034 0.02047 -797.54093 391.63467 972.50596 -0.01021 0.00000 0.00000 0.00000 + C 2.63828 4.54018 2.69026 0.01324 -0.03965 -0.04998 -665.71328 417.67180 -1050.45114 0.01524 0.00000 0.00000 0.00000 + C 3.47208 1.84276 1.71072 -0.00154 -0.06607 0.04495 1338.92218 668.29087 97.01924 0.01309 0.00000 0.00000 0.00000 + C 4.30883 2.68204 2.54398 0.06991 0.05340 0.02201 1036.00437 -301.43830 1900.53323 0.00230 0.00000 0.00000 0.00000 + C 3.47641 0.03024 -0.06393 0.03848 -0.04343 0.06882 -558.43197 -124.68410 102.84241 -0.01352 0.00000 0.00000 0.00000 + C 4.38906 0.97124 0.92823 -0.01099 -0.00730 -0.08378 1039.92441 345.61250 -1828.22617 0.01296 0.00000 0.00000 0.00000 +16 +time= 594.000 (fs) Energy= -92.27618 (Hartree) Temperature= 1168.368 (Given Temp.= 635.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06337 3.50676 3.67723 0.01511 -0.02222 -0.03143 -180.78521 1289.25557 -428.90136 0.01512 0.00000 0.00000 0.00000 + C 0.94367 4.42402 4.48656 0.01161 0.02258 -0.01740 -600.45205 356.47678 -448.56744 -0.00613 0.00000 0.00000 0.00000 + C 0.06267 1.76010 1.83103 0.02356 -0.00352 0.01365 894.81100 173.55025 -0.56771 0.00519 0.00000 0.00000 0.00000 + C 0.98057 2.68396 2.71919 -0.02462 0.01064 0.00022 719.63171 -291.10511 993.25714 -0.01652 0.00000 0.00000 0.00000 + C 1.85597 -0.04184 1.75311 -0.00542 -0.04414 0.03289 705.97152 -663.81872 1132.65314 0.00309 0.00000 0.00000 0.00000 + C 2.83190 0.73857 2.74390 -0.09752 0.09088 -0.05474 -1187.37158 730.99447 -229.69121 -0.02141 0.00000 0.00000 0.00000 + C 1.79941 1.73523 3.59488 0.04737 -0.04016 -0.00424 -580.91441 -893.63398 -98.11673 0.01304 0.00000 0.00000 0.00000 + C 2.73152 2.50430 4.49679 -0.03768 0.10725 -0.04995 -1489.97120 -1004.19283 -897.19206 0.00296 0.00000 0.00000 0.00000 + C 1.71523 1.80991 -0.12416 -0.03190 0.01928 0.07191 -1070.78174 1161.73953 -914.15553 -0.00884 0.00000 0.00000 0.00000 + C 2.57674 2.70292 0.84025 -0.00063 0.01914 0.02062 931.99411 -1611.21027 606.86873 -0.00734 0.00000 0.00000 0.00000 + C 1.72815 3.70391 1.77958 0.01655 -0.05561 0.00428 -754.76963 180.36575 1044.91912 -0.00894 0.00000 0.00000 0.00000 + C 2.63225 4.54268 2.67783 0.01530 -0.03806 -0.03819 -603.27230 250.04603 -1243.17098 0.01564 0.00000 0.00000 0.00000 + C 3.48524 1.84665 1.71352 -0.00136 -0.06899 0.04087 1316.42967 389.06388 280.60208 0.01286 0.00000 0.00000 0.00000 + C 4.32194 2.68126 2.56366 0.06023 0.05802 0.00912 1310.80718 -77.99471 1968.07331 0.00643 0.00000 0.00000 0.00000 + C 3.47248 0.02722 -0.06009 0.03299 -0.03893 0.06041 -393.55247 -301.32045 384.45760 -0.01667 0.00000 0.00000 0.00000 + C 4.39889 0.97436 0.90673 -0.02359 -0.01713 -0.05745 982.22539 311.78381 -2150.46810 0.01152 0.00000 0.00000 0.00000 +16 +time= 595.000 (fs) Energy= -92.28641 (Hartree) Temperature= 1281.247 (Given Temp.= 634.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06221 3.51856 3.67171 0.00892 -0.03154 -0.02628 -116.12905 1179.59624 -551.83578 0.01500 0.00000 0.00000 0.00000 + C 0.93823 4.42846 4.48142 0.01872 0.01914 -0.01156 -544.08704 444.26226 -513.60984 -0.00510 0.00000 0.00000 0.00000 + C 0.07246 1.76167 1.83158 0.00948 -0.00271 0.00400 978.55496 156.85213 55.30502 0.00599 0.00000 0.00000 0.00000 + C 0.98665 2.68153 2.72899 -0.03335 0.01670 -0.00408 608.12457 -242.93986 979.59865 -0.01721 0.00000 0.00000 0.00000 + C 1.86270 -0.05019 1.76562 -0.01706 -0.03309 0.01982 673.46585 -835.11977 1251.10447 -0.00112 0.00000 0.00000 0.00000 + C 2.81620 0.74951 2.73939 -0.07939 0.08074 -0.05133 -1570.43034 1093.65413 -451.20223 -0.02068 0.00000 0.00000 0.00000 + C 1.79563 1.72478 3.59374 0.05053 -0.03042 -0.01598 -378.05294 -1045.26674 -114.25058 0.01518 0.00000 0.00000 0.00000 + C 2.71529 2.49880 4.48590 -0.01588 0.10592 -0.02913 -1623.04484 -549.18414 -1089.35687 0.00129 0.00000 0.00000 0.00000 + C 1.70336 1.82215 -0.13022 -0.01179 0.00227 0.07950 -1186.17786 1224.28915 -605.87590 -0.00842 0.00000 0.00000 0.00000 + C 2.58590 2.68783 0.84708 -0.00639 0.03565 0.01833 915.89462 -1509.05088 682.54221 -0.00604 0.00000 0.00000 0.00000 + C 1.72140 3.70341 1.79005 0.02323 -0.05879 -0.01268 -675.87921 -50.27034 1047.19278 -0.00758 0.00000 0.00000 0.00000 + C 2.62693 4.54358 2.66401 0.01632 -0.03496 -0.02307 -531.71206 90.44502 -1382.02950 0.01561 0.00000 0.00000 0.00000 + C 3.49816 1.84766 1.71796 -0.00170 -0.06764 0.03523 1291.75272 100.49984 444.15328 0.01101 0.00000 0.00000 0.00000 + C 4.33733 2.68287 2.58343 0.04668 0.05928 -0.00399 1539.01284 161.53305 1976.80854 0.01125 0.00000 0.00000 0.00000 + C 3.46995 0.02266 -0.05382 0.02637 -0.03157 0.04870 -252.44631 -456.50718 626.70869 -0.01948 0.00000 0.00000 0.00000 + C 4.40760 0.97673 0.88318 -0.03498 -0.02933 -0.02693 871.15408 237.20710 -2355.25293 0.01030 0.00000 0.00000 0.00000 +16 +time= 596.000 (fs) Energy= -92.29295 (Hartree) Temperature= 1347.995 (Given Temp.= 634.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06143 3.52886 3.66521 0.00134 -0.03661 -0.02169 -77.47882 1029.87304 -650.05431 0.01433 0.00000 0.00000 0.00000 + C 0.93365 4.43361 4.47590 0.02420 0.01479 -0.00581 -457.80739 515.06828 -552.18864 -0.00417 0.00000 0.00000 0.00000 + C 0.08246 1.76310 1.83229 -0.00498 -0.00126 -0.00598 1000.44403 143.08760 70.60454 0.00650 0.00000 0.00000 0.00000 + C 0.99126 2.67983 2.73844 -0.03994 0.02004 -0.00840 460.93105 -170.15398 945.68543 -0.01690 0.00000 0.00000 0.00000 + C 1.86862 -0.05975 1.77872 -0.02776 -0.01973 0.00619 591.89343 -956.09848 1310.38617 -0.00486 0.00000 0.00000 0.00000 + C 2.79751 0.76356 2.73285 -0.05737 0.06637 -0.04477 -1868.36183 1405.58642 -653.84610 -0.01903 0.00000 0.00000 0.00000 + C 1.79399 1.71326 3.59196 0.05146 -0.01625 -0.02901 -164.31112 -1151.62694 -177.90343 0.01609 0.00000 0.00000 0.00000 + C 2.69870 2.49775 4.47400 0.00704 0.10028 -0.00774 -1659.78968 -105.40532 -1189.91072 -0.00056 0.00000 0.00000 0.00000 + C 1.69123 1.83428 -0.13292 0.01053 -0.01526 0.08529 -1213.75797 1212.34362 -269.61479 -0.00726 0.00000 0.00000 0.00000 + C 2.59464 2.67446 0.85453 -0.01136 0.04848 0.01578 873.82499 -1336.57536 745.65290 -0.00470 0.00000 0.00000 0.00000 + C 1.71571 3.70051 1.79982 0.02828 -0.06012 -0.02909 -568.82608 -290.25029 976.82221 -0.00639 0.00000 0.00000 0.00000 + C 2.62238 4.54304 2.64948 0.01677 -0.03087 -0.00639 -455.48697 -54.30806 -1452.65860 0.01510 0.00000 0.00000 0.00000 + C 3.51078 1.84587 1.72377 -0.00295 -0.06211 0.02819 1262.35347 -178.37219 580.68068 0.00784 0.00000 0.00000 0.00000 + C 4.35436 2.68689 2.60268 0.02958 0.05716 -0.01652 1703.58085 401.76139 1925.85661 0.01604 0.00000 0.00000 0.00000 + C 3.46855 0.01688 -0.04567 0.01936 -0.02205 0.03469 -139.91088 -577.87091 815.23858 -0.02152 0.00000 0.00000 0.00000 + C 4.41472 0.97786 0.85893 -0.04476 -0.04279 0.00540 712.70292 112.94119 -2424.75052 0.00949 0.00000 0.00000 0.00000 +16 +time= 597.000 (fs) Energy= -92.29475 (Hartree) Temperature= 1347.082 (Given Temp.= 634.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06073 3.53745 3.65795 -0.00682 -0.03762 -0.01728 -70.25584 858.80642 -725.42459 0.01326 0.00000 0.00000 0.00000 + C 0.93016 4.43926 4.47025 0.02764 0.00965 -0.00056 -349.18931 564.93304 -564.61044 -0.00337 0.00000 0.00000 0.00000 + C 0.09206 1.76445 1.83274 -0.01852 0.00047 -0.01489 959.58316 134.97914 44.64246 0.00669 0.00000 0.00000 0.00000 + C 0.99414 2.67898 2.74736 -0.04423 0.02071 -0.01298 288.13179 -84.64983 891.77128 -0.01586 0.00000 0.00000 0.00000 + C 1.87328 -0.06993 1.79181 -0.03678 -0.00470 -0.00733 466.24475 -1017.14286 1308.65307 -0.00777 0.00000 0.00000 0.00000 + C 2.77687 0.78004 2.72461 -0.03287 0.04849 -0.03629 -2064.43769 1648.14463 -823.57974 -0.01664 0.00000 0.00000 0.00000 + C 1.79449 1.70132 3.58903 0.04959 0.00126 -0.04099 49.79655 -1194.40114 -292.96534 0.01595 0.00000 0.00000 0.00000 + C 2.68273 2.50082 4.46203 0.02912 0.09079 0.01235 -1596.60226 307.09123 -1197.07077 -0.00250 0.00000 0.00000 0.00000 + C 1.67977 1.84553 -0.13207 0.03320 -0.03178 0.08915 -1145.48561 1124.86273 84.89047 -0.00566 0.00000 0.00000 0.00000 + C 2.60273 2.66336 0.86248 -0.01517 0.05735 0.01324 809.46345 -1110.66335 794.81532 -0.00332 0.00000 0.00000 0.00000 + C 1.71130 3.69520 1.80820 0.03190 -0.05989 -0.04381 -441.25118 -530.28449 837.59455 -0.00548 0.00000 0.00000 0.00000 + C 2.61860 4.54125 2.63499 0.01687 -0.02620 0.01026 -377.31483 -179.51220 -1448.88010 0.01415 0.00000 0.00000 0.00000 + C 3.52303 1.84158 1.73061 -0.00521 -0.05295 0.01996 1224.36321 -428.85291 684.00442 0.00426 0.00000 0.00000 0.00000 + C 4.37226 2.69316 2.62087 0.01011 0.05174 -0.02758 1789.62364 627.35134 1818.49721 0.02012 0.00000 0.00000 0.00000 + C 3.46798 0.01032 -0.03627 0.01257 -0.01111 0.01929 -57.64811 -656.17988 940.33478 -0.02250 0.00000 0.00000 0.00000 + C 4.41987 0.97721 0.83540 -0.05236 -0.05584 0.03693 514.97829 -64.48187 -2352.67258 0.00869 0.00000 0.00000 0.00000 +16 +time= 598.000 (fs) Energy= -92.29225 (Hartree) Temperature= 1277.316 (Given Temp.= 633.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05977 3.54429 3.65017 -0.01475 -0.03509 -0.01262 -96.21142 684.56791 -778.59206 0.01196 0.00000 0.00000 0.00000 + C 0.92788 4.44517 4.46472 0.02887 0.00373 0.00390 -227.71050 590.78478 -553.32879 -0.00260 0.00000 0.00000 0.00000 + C 0.10067 1.76578 1.83256 -0.03029 0.00224 -0.02182 861.28915 133.58192 -17.12583 0.00639 0.00000 0.00000 0.00000 + C 0.99515 2.67900 2.75554 -0.04616 0.01895 -0.01796 100.83682 1.88719 817.64063 -0.01430 0.00000 0.00000 0.00000 + C 1.87633 -0.08005 1.80428 -0.04347 0.01146 -0.02026 305.11783 -1012.19816 1247.67612 -0.00968 0.00000 0.00000 0.00000 + C 2.75537 0.79811 2.71509 -0.00722 0.02791 -0.02716 -2149.27559 1806.86875 -952.08785 -0.01355 0.00000 0.00000 0.00000 + C 1.79700 1.68971 3.58450 0.04423 0.02046 -0.04930 251.43843 -1160.88663 -453.31633 0.01477 0.00000 0.00000 0.00000 + C 2.66834 2.50753 4.45085 0.04874 0.07799 0.02963 -1439.34578 670.57317 -1117.96874 -0.00433 0.00000 0.00000 0.00000 + C 1.66995 1.85521 -0.12760 0.05414 -0.04560 0.09061 -982.31226 968.14993 447.21870 -0.00390 0.00000 0.00000 0.00000 + C 2.61002 2.65486 0.87078 -0.01753 0.06228 0.01087 728.46895 -850.00478 830.08954 -0.00205 0.00000 0.00000 0.00000 + C 1.70829 3.68758 1.81459 0.03431 -0.05829 -0.05579 -300.17178 -762.40104 638.81388 -0.00470 0.00000 0.00000 0.00000 + C 2.61561 4.53842 2.62127 0.01680 -0.02150 0.02555 -299.16636 -282.36533 -1372.31136 0.01265 0.00000 0.00000 0.00000 + C 3.53477 1.83523 1.73810 -0.00845 -0.04109 0.01111 1174.14055 -635.05976 749.40421 0.00068 0.00000 0.00000 0.00000 + C 4.39014 2.70140 2.63750 -0.01003 0.04281 -0.03618 1788.53147 823.68396 1662.62889 0.02309 0.00000 0.00000 0.00000 + C 3.46793 0.00346 -0.02630 0.00638 0.00043 0.00348 -4.66808 -686.03089 996.88322 -0.02202 0.00000 0.00000 0.00000 + C 4.42276 0.97430 0.81395 -0.05675 -0.06665 0.06505 289.03857 -291.15103 -2145.62423 0.00759 0.00000 0.00000 0.00000 +16 +time= 599.000 (fs) Energy= -92.28706 (Hartree) Temperature= 1157.275 (Given Temp.= 633.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05823 3.54952 3.64208 -0.02177 -0.02975 -0.00771 -153.52722 523.11091 -809.06363 0.01040 0.00000 0.00000 0.00000 + C 0.92685 4.45107 4.45950 0.02794 -0.00270 0.00750 -103.54874 590.22894 -522.43409 -0.00164 0.00000 0.00000 0.00000 + C 0.10782 1.76718 1.83151 -0.03975 0.00404 -0.02629 715.02892 139.14261 -105.43296 0.00547 0.00000 0.00000 0.00000 + C 0.99425 2.67979 2.76277 -0.04578 0.01526 -0.02341 -89.86087 79.14566 722.77583 -0.01229 0.00000 0.00000 0.00000 + C 1.87753 -0.08943 1.81560 -0.04758 0.02809 -0.03231 119.92872 -938.43850 1131.94829 -0.01042 0.00000 0.00000 0.00000 + C 2.73416 0.81684 2.70472 0.01822 0.00591 -0.01865 -2121.03455 1872.43880 -1037.20931 -0.01009 0.00000 0.00000 0.00000 + C 1.80126 1.67924 3.57808 0.03468 0.03945 -0.05171 425.46633 -1046.42444 -642.08185 0.01300 0.00000 0.00000 0.00000 + C 2.65632 2.51723 4.44118 0.06456 0.06270 0.04310 -1201.76334 970.79620 -966.99407 -0.00591 0.00000 0.00000 0.00000 + C 1.66260 1.86277 -0.11954 0.07151 -0.05525 0.08901 -734.92794 756.26853 805.13585 -0.00217 0.00000 0.00000 0.00000 + C 2.61639 2.64912 0.87931 -0.01828 0.06358 0.00869 637.81503 -573.25611 852.47304 -0.00080 0.00000 0.00000 0.00000 + C 1.70677 3.67778 1.81853 0.03555 -0.05543 -0.06430 -151.89900 -979.82220 394.37692 -0.00386 0.00000 0.00000 0.00000 + C 2.61339 4.53480 2.60896 0.01656 -0.01709 0.03856 -222.35808 -362.53119 -1231.21007 0.01051 0.00000 0.00000 0.00000 + C 3.54586 1.82738 1.74585 -0.01227 -0.02767 0.00223 1108.60900 -785.74988 774.92628 -0.00280 0.00000 0.00000 0.00000 + C 4.40715 2.71116 2.65220 -0.02887 0.03034 -0.04113 1700.16709 976.30625 1470.87591 0.02451 0.00000 0.00000 0.00000 + C 3.46815 -0.00320 -0.01645 0.00104 0.01187 -0.01179 21.77114 -665.95149 984.66270 -0.01977 0.00000 0.00000 0.00000 + C 4.42327 0.96875 0.79572 -0.05693 -0.07369 0.08734 50.13351 -555.26410 -1822.74884 0.00586 0.00000 0.00000 0.00000 +16 +time= 600.000 (fs) Energy= -92.28136 (Hartree) Temperature= 1017.702 (Given Temp.= 633.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05586 3.55339 3.63391 -0.02748 -0.02253 -0.00256 -237.48601 386.76314 -816.75417 0.00893 0.00000 0.00000 0.00000 + C 0.92698 4.45669 4.45473 0.02506 -0.00951 0.01038 13.60365 562.17144 -476.46770 -0.00040 0.00000 0.00000 0.00000 + C 0.11315 1.76869 1.82942 -0.04670 0.00577 -0.02830 532.60376 151.63710 -209.26785 0.00411 0.00000 0.00000 0.00000 + C 0.99152 2.68118 2.76883 -0.04337 0.01012 -0.02935 -273.48044 139.10865 606.60666 -0.01025 0.00000 0.00000 0.00000 + C 1.87676 -0.09740 1.82528 -0.04894 0.04430 -0.04318 -77.12804 -796.61292 967.64172 -0.01034 0.00000 0.00000 0.00000 + C 2.71432 0.83526 2.69389 0.04168 -0.01573 -0.01187 -1984.85452 1842.18995 -1082.83559 -0.00687 0.00000 0.00000 0.00000 + C 1.80680 1.67069 3.56974 0.02094 0.05647 -0.04711 554.70792 -855.17904 -833.88313 0.01073 0.00000 0.00000 0.00000 + C 2.64728 2.52922 4.43355 0.07587 0.04594 0.05218 -903.48066 1198.13175 -763.05065 -0.00701 0.00000 0.00000 0.00000 + C 1.65838 1.86786 -0.10810 0.08393 -0.05977 0.08357 -421.91150 509.25001 1144.60897 -0.00063 0.00000 0.00000 0.00000 + C 2.62184 2.64615 0.88794 -0.01741 0.06166 0.00666 545.08969 -297.44131 863.34684 0.00033 0.00000 0.00000 0.00000 + C 1.70675 3.66601 1.81974 0.03565 -0.05123 -0.06885 -2.33764 -1177.11204 121.15475 -0.00256 0.00000 0.00000 0.00000 + C 2.61191 4.53058 2.59857 0.01607 -0.01329 0.04859 -148.11000 -421.53649 -1038.12327 0.00775 0.00000 0.00000 0.00000 + C 3.55612 1.81862 1.75347 -0.01623 -0.01394 -0.00609 1026.68872 -875.58290 761.72216 -0.00553 0.00000 0.00000 0.00000 + C 4.42248 2.72188 2.66481 -0.04449 0.01469 -0.04158 1533.41264 1071.65914 1260.77686 0.02426 0.00000 0.00000 0.00000 + C 3.46841 -0.00918 -0.00737 -0.00325 0.02248 -0.02574 25.68695 -598.14976 908.24669 -0.01601 0.00000 0.00000 0.00000 + C 4.42144 0.96035 0.78158 -0.05225 -0.07603 0.10222 -183.00452 -839.29672 -1413.72229 0.00348 0.00000 0.00000 0.00000 +16 +time= 601.000 (fs) Energy= -92.27726 (Hartree) Temperature= 890.703 (Given Temp.= 632.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05244 3.55622 3.62589 -0.03152 -0.01425 0.00247 -341.80055 283.30657 -801.76953 0.00753 0.00000 0.00000 0.00000 + C 0.92814 4.46175 4.45054 0.02055 -0.01636 0.01284 115.44616 506.29956 -419.27220 0.00090 0.00000 0.00000 0.00000 + C 0.11641 1.77040 1.82624 -0.05119 0.00737 -0.02802 326.33130 170.61415 -317.75162 0.00279 0.00000 0.00000 0.00000 + C 0.98710 2.68295 2.77352 -0.03939 0.00415 -0.03563 -441.38743 176.16923 468.69144 -0.00852 0.00000 0.00000 0.00000 + C 1.87402 -0.10331 1.83290 -0.04777 0.05922 -0.05255 -273.75173 -591.58719 762.31687 -0.00967 0.00000 0.00000 0.00000 + C 2.69678 0.85247 2.68292 0.06163 -0.03561 -0.00733 -1753.85267 1721.56874 -1097.54377 -0.00372 0.00000 0.00000 0.00000 + C 1.81303 1.66470 3.55974 0.00400 0.07008 -0.03593 623.09655 -598.80605 -999.74381 0.00812 0.00000 0.00000 0.00000 + C 2.64162 2.54270 4.42828 0.08238 0.02872 0.05700 -566.55428 1348.40931 -526.86600 -0.00766 0.00000 0.00000 0.00000 + C 1.65771 1.87037 -0.09360 0.09101 -0.05892 0.07419 -67.00514 250.41455 1449.81314 0.00060 0.00000 0.00000 0.00000 + C 2.62642 2.64578 0.89658 -0.01500 0.05697 0.00458 457.65829 -37.11455 864.14726 0.00115 0.00000 0.00000 0.00000 + C 1.70818 3.65252 1.81811 0.03455 -0.04561 -0.06919 143.09548 -1349.25147 -162.58983 -0.00079 0.00000 0.00000 0.00000 + C 2.61113 4.52596 2.59049 0.01524 -0.01012 0.05548 -77.91254 -462.52343 -808.07754 0.00451 0.00000 0.00000 0.00000 + C 3.56541 1.80957 1.76061 -0.01993 -0.00085 -0.01327 929.23831 -905.21428 713.73297 -0.00739 0.00000 0.00000 0.00000 + C 4.43553 2.73287 2.67534 -0.05585 -0.00341 -0.03754 1305.32661 1098.61391 1052.97047 0.02274 0.00000 0.00000 0.00000 + C 3.46852 -0.01406 0.00039 -0.00642 0.03171 -0.03760 11.90707 -488.08313 775.74598 -0.01122 0.00000 0.00000 0.00000 + C 4.41754 0.94913 0.77205 -0.04302 -0.07342 0.10949 -389.83545 -1122.81592 -953.80383 0.00064 0.00000 0.00000 0.00000 +16 +time= 602.000 (fs) Energy= -92.27618 (Hartree) Temperature= 800.193 (Given Temp.= 632.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04785 3.55839 3.61823 -0.03365 -0.00575 0.00693 -458.93295 216.34203 -765.82743 0.00611 0.00000 0.00000 0.00000 + C 0.93009 4.46599 4.44700 0.01475 -0.02286 0.01516 195.53998 423.66156 -353.37975 0.00221 0.00000 0.00000 0.00000 + C 0.11749 1.77235 1.82203 -0.05337 0.00872 -0.02581 107.83799 195.24098 -421.35747 0.00183 0.00000 0.00000 0.00000 + C 0.98123 2.68482 2.77661 -0.03430 -0.00206 -0.04193 -587.35384 187.49211 308.99775 -0.00715 0.00000 0.00000 0.00000 + C 1.86943 -0.10663 1.83815 -0.04449 0.07184 -0.06026 -459.17350 -331.64450 524.42174 -0.00882 0.00000 0.00000 0.00000 + C 2.68231 0.86769 2.67200 0.07695 -0.05236 -0.00457 -1446.88559 1521.74616 -1092.02669 -0.00034 0.00000 0.00000 0.00000 + C 1.81923 1.66176 3.54860 -0.01412 0.07934 -0.01987 619.65555 -294.48477 -1113.70316 0.00524 0.00000 0.00000 0.00000 + C 2.63949 2.55692 4.42550 0.08405 0.01212 0.05791 -213.12224 1422.25489 -277.86940 -0.00784 0.00000 0.00000 0.00000 + C 1.66077 1.87039 -0.07655 0.09298 -0.05346 0.06121 305.60685 2.76365 1705.57605 0.00143 0.00000 0.00000 0.00000 + C 2.63024 2.64774 0.90514 -0.01119 0.04995 0.00212 382.18028 195.92474 855.40855 0.00164 0.00000 0.00000 0.00000 + C 1.71097 3.63760 1.81373 0.03212 -0.03851 -0.06522 279.28485 -1491.59843 -438.63616 0.00119 0.00000 0.00000 0.00000 + C 2.61100 4.52107 2.58493 0.01411 -0.00760 0.05916 -13.24527 -488.84128 -556.28827 0.00102 0.00000 0.00000 0.00000 + C 3.57360 1.80077 1.76698 -0.02294 0.01071 -0.01889 818.65355 -879.64934 637.20704 -0.00871 0.00000 0.00000 0.00000 + C 4.44590 2.74336 2.68401 -0.06261 -0.02258 -0.03000 1036.57959 1049.71374 866.84445 0.02046 0.00000 0.00000 0.00000 + C 3.46838 -0.01750 0.00637 -0.00838 0.03893 -0.04685 -14.42210 -343.38903 598.24006 -0.00617 0.00000 0.00000 0.00000 + C 4.41202 0.93527 0.76727 -0.03030 -0.06641 0.10982 -552.20315 -1385.53250 -477.60730 -0.00211 0.00000 0.00000 0.00000 +16 +time= 603.000 (fs) Energy= -92.27886 (Hartree) Temperature= 758.566 (Given Temp.= 632.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04204 3.56025 3.61111 -0.03370 0.00217 0.01044 -580.68027 185.86487 -712.28485 0.00458 0.00000 0.00000 0.00000 + C 0.93259 4.46916 4.44421 0.00805 -0.02854 0.01758 249.21128 316.84724 -279.88336 0.00351 0.00000 0.00000 0.00000 + C 0.11636 1.77459 1.81690 -0.05350 0.00964 -0.02217 -112.62512 224.30367 -512.27082 0.00140 0.00000 0.00000 0.00000 + C 0.97416 2.68655 2.77789 -0.02865 -0.00798 -0.04784 -707.53131 172.97967 128.64177 -0.00606 0.00000 0.00000 0.00000 + C 1.86318 -0.10692 1.84077 -0.03973 0.08122 -0.06580 -624.97560 -28.63703 262.45661 -0.00828 0.00000 0.00000 0.00000 + C 2.67144 0.88028 2.66125 0.08674 -0.06487 -0.00256 -1086.48698 1258.99431 -1074.58515 0.00324 0.00000 0.00000 0.00000 + C 1.82465 1.66214 3.53703 -0.03097 0.08363 -0.00161 542.05263 37.82936 -1157.79341 0.00228 0.00000 0.00000 0.00000 + C 2.64085 2.57117 4.42517 0.08107 -0.00283 0.05544 135.78353 1425.01229 -33.00040 -0.00754 0.00000 0.00000 0.00000 + C 1.66750 1.86825 -0.05756 0.09058 -0.04482 0.04571 673.84881 -214.74629 1898.98197 0.00203 0.00000 0.00000 0.00000 + C 2.63349 2.65166 0.91350 -0.00632 0.04104 -0.00102 324.24742 392.63720 836.29694 0.00195 0.00000 0.00000 0.00000 + C 1.71498 3.62161 1.80684 0.02820 -0.02989 -0.05707 400.86948 -1599.41231 -689.26049 0.00300 0.00000 0.00000 0.00000 + C 2.61144 4.51603 2.58196 0.01281 -0.00554 0.05979 44.65774 -503.76769 -297.19681 -0.00241 0.00000 0.00000 0.00000 + C 3.58059 1.79270 1.77238 -0.02492 0.02010 -0.02257 698.66405 -807.31720 539.82469 -0.00958 0.00000 0.00000 0.00000 + C 4.45338 2.75260 2.69118 -0.06492 -0.04096 -0.02067 748.12996 923.51995 716.73209 0.01760 0.00000 0.00000 0.00000 + C 3.46790 -0.01924 0.01025 -0.00911 0.04359 -0.05299 -47.92313 -173.83311 388.42501 -0.00155 0.00000 0.00000 0.00000 + C 4.40544 0.91917 0.76712 -0.01571 -0.05564 0.10435 -657.24249 -1610.27494 -15.08379 -0.00419 0.00000 0.00000 0.00000 +16 +time= 604.000 (fs) Energy= -92.28529 (Hartree) Temperature= 767.500 (Given Temp.= 631.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03506 3.56213 3.60465 -0.03157 0.00882 0.01262 -698.34517 188.39443 -645.87950 0.00289 0.00000 0.00000 0.00000 + C 0.93532 4.47106 4.44222 0.00101 -0.03276 0.02018 273.66059 190.18336 -198.81790 0.00469 0.00000 0.00000 0.00000 + C 0.11310 1.77715 1.81105 -0.05183 0.00987 -0.01734 -326.37572 255.93778 -585.07333 0.00152 0.00000 0.00000 0.00000 + C 0.96615 2.68790 2.77720 -0.02303 -0.01310 -0.05295 -800.41303 134.70027 -69.90382 -0.00498 0.00000 0.00000 0.00000 + C 1.85553 -0.10389 1.84064 -0.03415 0.08641 -0.06883 -765.68617 302.44337 -13.56314 -0.00806 0.00000 0.00000 0.00000 + C 2.66447 0.88981 2.65076 0.09046 -0.07206 -0.00007 -697.60434 953.24754 -1048.94124 0.00661 0.00000 0.00000 0.00000 + C 1.82863 1.66590 3.52577 -0.04419 0.08253 0.01608 398.10945 376.49564 -1125.51871 -0.00043 0.00000 0.00000 0.00000 + C 2.64545 2.58483 4.42711 0.07354 -0.01519 0.05012 460.88599 1365.97444 193.75629 -0.00683 0.00000 0.00000 0.00000 + C 1.67770 1.86435 -0.03734 0.08459 -0.03473 0.02881 1019.69255 -389.89734 2021.81321 0.00251 0.00000 0.00000 0.00000 + C 2.63636 2.65713 0.92154 -0.00059 0.03069 -0.00502 287.78728 546.34923 804.54023 0.00242 0.00000 0.00000 0.00000 + C 1.72001 3.60493 1.79785 0.02275 -0.01993 -0.04512 502.19326 -1667.75574 -898.09967 0.00434 0.00000 0.00000 0.00000 + C 2.61240 4.51093 2.58152 0.01148 -0.00378 0.05769 95.24986 -509.60978 -43.94012 -0.00567 0.00000 0.00000 0.00000 + C 3.58633 1.78571 1.77668 -0.02564 0.02691 -0.02430 574.09303 -698.78022 430.33621 -0.01004 0.00000 0.00000 0.00000 + C 4.45797 2.75986 2.69727 -0.06312 -0.05658 -0.01145 459.29997 726.14301 609.06348 0.01417 0.00000 0.00000 0.00000 + C 3.46707 -0.01915 0.01186 -0.00863 0.04524 -0.05576 -83.34344 9.10642 160.30790 0.00235 0.00000 0.00000 0.00000 + C 4.39845 0.90134 0.77122 -0.00090 -0.04192 0.09455 -699.20412 -1782.93239 409.92009 -0.00548 0.00000 0.00000 0.00000 +16 +time= 605.000 (fs) Energy= -92.29482 (Hartree) Temperature= 819.441 (Given Temp.= 631.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02703 3.56431 3.59893 -0.02725 0.01361 0.01326 -803.00195 217.73747 -572.45478 0.00095 0.00000 0.00000 0.00000 + C 0.93801 4.47157 4.44112 -0.00587 -0.03487 0.02263 268.45123 50.46907 -109.86138 0.00551 0.00000 0.00000 0.00000 + C 0.10784 1.78003 1.80470 -0.04854 0.00920 -0.01163 -526.01295 287.27825 -635.51280 0.00208 0.00000 0.00000 0.00000 + C 0.95748 2.68867 2.77437 -0.01791 -0.01701 -0.05660 -866.92651 76.76781 -282.53629 -0.00377 0.00000 0.00000 0.00000 + C 1.84674 -0.09746 1.83771 -0.02823 0.08673 -0.06868 -878.56657 643.29037 -292.64278 -0.00793 0.00000 0.00000 0.00000 + C 2.66141 0.89609 2.64063 0.08785 -0.07324 0.00370 -306.30329 627.91312 -1013.45799 0.00920 0.00000 0.00000 0.00000 + C 1.83068 1.67289 3.51555 -0.05209 0.07607 0.03099 204.95650 699.06548 -1021.79365 -0.00258 0.00000 0.00000 0.00000 + C 2.65290 2.59741 4.43102 0.06176 -0.02407 0.04221 744.11579 1257.79171 391.07620 -0.00579 0.00000 0.00000 0.00000 + C 1.69099 1.85917 -0.01663 0.07566 -0.02478 0.01177 1328.86479 -517.94671 2070.52980 0.00299 0.00000 0.00000 0.00000 + C 2.63912 2.66365 0.92912 0.00571 0.01936 -0.00996 275.58781 652.46182 757.06209 0.00306 0.00000 0.00000 0.00000 + C 1.72578 3.58801 1.78735 0.01579 -0.00888 -0.02990 577.57328 -1692.29796 -1050.80609 0.00508 0.00000 0.00000 0.00000 + C 2.61378 4.50586 2.58344 0.01024 -0.00209 0.05322 138.61657 -507.80043 192.21211 -0.00850 0.00000 0.00000 0.00000 + C 3.59083 1.78005 1.77985 -0.02494 0.03082 -0.02404 450.34663 -565.81892 317.17943 -0.00987 0.00000 0.00000 0.00000 + C 4.45984 2.76457 2.70269 -0.05771 -0.06777 -0.00409 187.14090 471.44221 542.06159 0.01017 0.00000 0.00000 0.00000 + C 3.46591 -0.01722 0.01114 -0.00695 0.04361 -0.05497 -115.64484 192.56782 -71.57199 0.00551 0.00000 0.00000 0.00000 + C 4.39166 0.88241 0.77902 0.01284 -0.02624 0.08146 -679.19737 -1892.92112 780.51653 -0.00610 0.00000 0.00000 0.00000 +16 +time= 606.000 (fs) Energy= -92.30608 (Hartree) Temperature= 898.261 (Given Temp.= 631.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01817 3.56696 3.59394 -0.02090 0.01627 0.01240 -885.86939 265.34917 -498.53740 -0.00131 0.00000 0.00000 0.00000 + C 0.94036 4.47063 4.44098 -0.01210 -0.03437 0.02442 235.20040 -93.08404 -13.93758 0.00568 0.00000 0.00000 0.00000 + C 0.10079 1.78317 1.79809 -0.04365 0.00736 -0.00515 -705.03119 314.53718 -660.48952 0.00279 0.00000 0.00000 0.00000 + C 0.94839 2.68871 2.76935 -0.01358 -0.01943 -0.05837 -909.63780 4.88898 -502.51457 -0.00226 0.00000 0.00000 0.00000 + C 1.83711 -0.08773 1.83210 -0.02223 0.08173 -0.06501 -962.79941 973.14606 -561.33422 -0.00762 0.00000 0.00000 0.00000 + C 2.66202 0.89918 2.63100 0.07914 -0.06836 0.00901 61.14658 308.41871 -963.02300 0.01058 0.00000 0.00000 0.00000 + C 1.83054 1.68273 3.50695 -0.05397 0.06469 0.04209 -13.88740 983.70435 -860.21754 -0.00401 0.00000 0.00000 0.00000 + C 2.66259 2.60857 4.43651 0.04607 -0.02904 0.03191 969.06183 1116.14011 549.13593 -0.00451 0.00000 0.00000 0.00000 + C 1.70689 1.85316 0.00383 0.06427 -0.01614 -0.00435 1589.94840 -600.70783 2046.50560 0.00346 0.00000 0.00000 0.00000 + C 2.64201 2.67073 0.93602 0.01230 0.00757 -0.01570 289.11308 708.30255 690.44686 0.00382 0.00000 0.00000 0.00000 + C 1.73200 3.57131 1.77599 0.00762 0.00281 -0.01231 621.57328 -1669.66823 -1135.60463 0.00530 0.00000 0.00000 0.00000 + C 2.61553 4.50087 2.58746 0.00911 -0.00033 0.04683 175.32117 -498.74733 401.91859 -0.01065 0.00000 0.00000 0.00000 + C 3.59416 1.77584 1.78194 -0.02297 0.03186 -0.02190 333.26209 -421.03637 208.66233 -0.00877 0.00000 0.00000 0.00000 + C 4.45931 2.76637 2.70776 -0.04934 -0.07360 0.00023 -53.92568 179.62121 506.76034 0.00575 0.00000 0.00000 0.00000 + C 3.46451 -0.01359 0.00822 -0.00404 0.03864 -0.05053 -139.95317 362.94323 -292.23684 0.00806 0.00000 0.00000 0.00000 + C 4.38562 0.86307 0.78987 0.02453 -0.00932 0.06586 -603.52281 -1933.80773 1084.46566 -0.00631 0.00000 0.00000 0.00000 +16 +time= 607.000 (fs) Energy= -92.31718 (Hartree) Temperature= 980.031 (Given Temp.= 630.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00878 3.57018 3.58964 -0.01278 0.01652 0.01024 -938.92899 321.79545 -430.12203 -0.00396 0.00000 0.00000 0.00000 + C 0.94213 4.46834 4.44184 -0.01736 -0.03086 0.02497 177.53887 -229.37747 85.84471 0.00536 0.00000 0.00000 0.00000 + C 0.09222 1.78650 1.79152 -0.03725 0.00416 0.00190 -856.98887 333.00696 -657.50136 0.00332 0.00000 0.00000 0.00000 + C 0.93907 2.68797 2.76213 -0.01028 -0.02026 -0.05790 -932.14316 -74.26462 -721.31877 -0.00034 0.00000 0.00000 0.00000 + C 1.82693 -0.07503 1.82405 -0.01600 0.07138 -0.05762 -1018.50042 1269.91088 -804.96035 -0.00693 0.00000 0.00000 0.00000 + C 2.66582 0.89937 2.62208 0.06521 -0.05796 0.01535 380.22660 19.68425 -891.66137 0.01089 0.00000 0.00000 0.00000 + C 1.82822 1.69484 3.50037 -0.05029 0.04932 0.04923 -232.58840 1210.89944 -658.25858 -0.00481 0.00000 0.00000 0.00000 + C 2.67380 2.61815 4.44310 0.02720 -0.02987 0.01956 1121.21530 958.00792 659.11041 -0.00323 0.00000 0.00000 0.00000 + C 1.72483 1.84671 0.02339 0.05091 -0.00963 -0.01858 1793.65277 -644.71246 1955.41864 0.00346 0.00000 0.00000 0.00000 + C 2.64530 2.67787 0.94204 0.01885 -0.00398 -0.02192 328.59682 713.48005 602.03829 0.00491 0.00000 0.00000 0.00000 + C 1.73830 3.55533 1.76454 -0.00119 0.01447 0.00638 630.08595 -1598.31624 -1144.61834 0.00523 0.00000 0.00000 0.00000 + C 2.61759 4.49605 2.59324 0.00800 0.00165 0.03909 205.92586 -482.22179 577.75734 -0.01210 0.00000 0.00000 0.00000 + C 3.59644 1.77308 1.78306 -0.01976 0.03019 -0.01817 227.93991 -276.62261 112.38473 -0.00701 0.00000 0.00000 0.00000 + C 4.45678 2.76511 2.71265 -0.03884 -0.07393 0.00109 -252.36202 -125.75570 489.60567 0.00144 0.00000 0.00000 0.00000 + C 3.46300 -0.00852 0.00335 0.00013 0.03057 -0.04257 -151.38224 506.70041 -486.73647 0.01017 0.00000 0.00000 0.00000 + C 4.38080 0.84405 0.80300 0.03366 0.00843 0.04830 -482.28797 -1902.21445 1313.01747 -0.00640 0.00000 0.00000 0.00000 +16 +time= 608.000 (fs) Energy= -92.32604 (Hartree) Temperature= 1037.315 (Given Temp.= 630.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00077 3.57395 3.58592 -0.00340 0.01454 0.00712 -955.64174 376.69051 -372.29307 -0.00687 0.00000 0.00000 0.00000 + C 0.94314 4.46488 4.44368 -0.02149 -0.02427 0.02368 100.41548 -346.02349 184.10128 0.00465 0.00000 0.00000 0.00000 + C 0.08246 1.78987 1.78527 -0.02943 -0.00034 0.00928 -976.05189 337.35615 -624.97802 0.00333 0.00000 0.00000 0.00000 + C 0.92968 2.68643 2.75284 -0.00788 -0.01950 -0.05503 -938.94611 -153.71739 -929.00119 0.00202 0.00000 0.00000 0.00000 + C 1.81648 -0.05991 1.81396 -0.00931 0.05611 -0.04648 -1045.29661 1511.84818 -1008.37484 -0.00569 0.00000 0.00000 0.00000 + C 2.67212 0.89721 2.61412 0.04734 -0.04333 0.02191 630.46966 -216.27608 -795.77945 0.01041 0.00000 0.00000 0.00000 + C 1.82394 1.70849 3.49603 -0.04219 0.03145 0.05298 -427.93476 1365.54676 -433.69485 -0.00525 0.00000 0.00000 0.00000 + C 2.68569 2.62616 4.45024 0.00614 -0.02670 0.00551 1189.46121 800.86518 713.90505 -0.00199 0.00000 0.00000 0.00000 + C 1.74415 1.84012 0.04146 0.03597 -0.00551 -0.03041 1932.87887 -659.66433 1806.89482 0.00288 0.00000 0.00000 0.00000 + C 2.64922 2.68457 0.94695 0.02489 -0.01459 -0.02800 392.70929 670.54271 490.71934 0.00623 0.00000 0.00000 0.00000 + C 1.74431 3.54053 1.75379 -0.00991 0.02522 0.02478 601.60238 -1479.73808 -1075.64776 0.00486 0.00000 0.00000 0.00000 + C 2.61990 4.49147 2.60039 0.00675 0.00393 0.03049 230.60198 -457.51997 714.84562 -0.01277 0.00000 0.00000 0.00000 + C 3.59784 1.77164 1.78341 -0.01553 0.02612 -0.01316 139.18848 -143.84145 34.61211 -0.00460 0.00000 0.00000 0.00000 + C 4.45278 2.76090 2.71741 -0.02718 -0.06921 -0.00120 -400.53024 -421.01536 475.84251 -0.00244 0.00000 0.00000 0.00000 + C 3.46155 -0.00241 -0.00306 0.00554 0.01986 -0.03159 -145.23477 611.68170 -641.04512 0.01191 0.00000 0.00000 0.00000 + C 4.37752 0.82608 0.81760 0.03996 0.02628 0.02948 -327.69122 -1796.73503 1459.89356 -0.00669 0.00000 0.00000 0.00000 +16 +time= 609.000 (fs) Energy= -92.33099 (Hartree) Temperature= 1046.453 (Given Temp.= 630.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01009 3.57815 3.58263 0.00675 0.01062 0.00351 -931.95880 420.80586 -328.64333 -0.00965 0.00000 0.00000 0.00000 + C 0.94323 4.46057 4.44641 -0.02453 -0.01486 0.02022 9.30255 -430.80891 273.03349 0.00369 0.00000 0.00000 0.00000 + C 0.07189 1.79310 1.77964 -0.02067 -0.00593 0.01652 -1057.08402 322.70972 -562.65886 0.00275 0.00000 0.00000 0.00000 + C 0.92033 2.68417 2.74169 -0.00625 -0.01748 -0.04978 -934.09663 -226.72784 -1115.42388 0.00452 0.00000 0.00000 0.00000 + C 1.80605 -0.04311 1.80239 -0.00167 0.03671 -0.03205 -1042.06587 1679.88571 -1157.03007 -0.00393 0.00000 0.00000 0.00000 + C 2.68010 0.89338 2.60737 0.02714 -0.02592 0.02754 797.52253 -383.41534 -675.54118 0.00944 0.00000 0.00000 0.00000 + C 1.81812 1.72289 3.49401 -0.03136 0.01282 0.05406 -582.19264 1439.37080 -201.76856 -0.00547 0.00000 0.00000 0.00000 + C 2.69737 2.63277 4.45733 -0.01596 -0.02016 -0.00943 1167.57532 661.18773 708.36610 -0.00072 0.00000 0.00000 0.00000 + C 1.76418 1.83356 0.05758 0.02016 -0.00342 -0.03975 2002.71127 -656.10119 1612.82437 0.00174 0.00000 0.00000 0.00000 + C 2.65400 2.69043 0.95053 0.02983 -0.02345 -0.03326 478.10573 585.06777 358.11649 0.00754 0.00000 0.00000 0.00000 + C 1.74969 3.52734 1.74446 -0.01766 0.03425 0.04146 537.74644 -1319.42487 -932.78354 0.00412 0.00000 0.00000 0.00000 + C 2.62239 4.48724 2.60849 0.00518 0.00641 0.02161 248.82779 -423.63353 810.51664 -0.01257 0.00000 0.00000 0.00000 + C 3.59854 1.77131 1.78321 -0.01060 0.02016 -0.00732 70.69119 -32.33510 -19.91047 -0.00186 0.00000 0.00000 0.00000 + C 4.44783 2.75405 2.72193 -0.01537 -0.06051 -0.00591 -495.02167 -685.04031 452.45210 -0.00562 0.00000 0.00000 0.00000 + C 3.46037 0.00427 -0.01050 0.01209 0.00740 -0.01834 -117.16105 668.12514 -743.75219 0.01316 0.00000 0.00000 0.00000 + C 4.37599 0.80989 0.83282 0.04332 0.04327 0.01041 -152.90215 -1619.66565 1522.20291 -0.00714 0.00000 0.00000 0.00000 +16 +time= 610.000 (fs) Energy= -92.33137 (Hartree) Temperature= 995.666 (Given Temp.= 629.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01876 3.58262 3.57962 0.01702 0.00514 -0.00026 -866.44695 446.55922 -300.80991 -0.01204 0.00000 0.00000 0.00000 + C 0.94233 4.45584 4.44985 -0.02670 -0.00341 0.01459 -90.51340 -473.25412 343.84836 0.00292 0.00000 0.00000 0.00000 + C 0.06091 1.79596 1.77492 -0.01161 -0.01212 0.02296 -1097.47204 285.47084 -472.51982 0.00188 0.00000 0.00000 0.00000 + C 0.91112 2.68129 2.72898 -0.00500 -0.01458 -0.04227 -921.13201 -288.19036 -1271.06881 0.00666 0.00000 0.00000 0.00000 + C 1.79599 -0.02552 1.79000 0.00693 0.01466 -0.01523 -1006.09879 1759.55550 -1239.14341 -0.00185 0.00000 0.00000 0.00000 + C 2.68884 0.88865 2.60200 0.00621 -0.00748 0.03163 874.58254 -472.61622 -536.13242 0.00840 0.00000 0.00000 0.00000 + C 1.81126 1.73721 3.49427 -0.01956 -0.00486 0.05309 -685.36558 1432.17326 25.55574 -0.00549 0.00000 0.00000 0.00000 + C 2.70792 2.63830 4.46374 -0.03740 -0.01131 -0.02425 1054.86497 552.42443 641.20651 0.00036 0.00000 0.00000 0.00000 + C 1.78420 1.82713 0.07144 0.00410 -0.00269 -0.04682 2001.95903 -642.96923 1385.71512 -0.00002 0.00000 0.00000 0.00000 + C 2.65980 2.69509 0.95262 0.03302 -0.02991 -0.03690 579.14988 466.08306 208.86295 0.00857 0.00000 0.00000 0.00000 + C 1.75413 3.51607 1.73720 -0.02362 0.04082 0.05501 444.03116 -1126.49454 -726.44546 0.00321 0.00000 0.00000 0.00000 + C 2.62498 4.48343 2.61714 0.00326 0.00893 0.01290 259.47812 -380.26492 864.84873 -0.01186 0.00000 0.00000 0.00000 + C 3.59879 1.77182 1.78272 -0.00536 0.01292 -0.00117 24.75284 50.65462 -48.58870 0.00083 0.00000 0.00000 0.00000 + C 4.44246 2.74503 2.72603 -0.00421 -0.04917 -0.01193 -537.03501 -901.91999 410.04253 -0.00794 0.00000 0.00000 0.00000 + C 3.45974 0.01098 -0.01837 0.01940 -0.00576 -0.00395 -63.47890 670.65964 -787.33677 0.01410 0.00000 0.00000 0.00000 + C 4.37628 0.79611 0.84784 0.04406 0.05853 -0.00781 28.72412 -1377.87118 1501.96535 -0.00774 0.00000 0.00000 0.00000 +16 +time= 611.000 (fs) Energy= -92.32773 (Hartree) Temperature= 889.852 (Given Temp.= 629.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02637 3.58710 3.57673 0.02679 -0.00126 -0.00382 -760.75981 448.37798 -288.91776 -0.01379 0.00000 0.00000 0.00000 + C 0.94038 4.45117 4.45373 -0.02811 0.00901 0.00729 -194.81337 -466.79526 388.31776 0.00252 0.00000 0.00000 0.00000 + C 0.04993 1.79820 1.77132 -0.00308 -0.01828 0.02786 -1097.76027 224.32727 -359.35789 0.00107 0.00000 0.00000 0.00000 + C 0.90210 2.67794 2.71510 -0.00379 -0.01121 -0.03265 -902.19752 -334.83604 -1387.75757 0.00799 0.00000 0.00000 0.00000 + C 1.78664 -0.00808 1.77752 0.01601 -0.00809 0.00254 -935.28257 1743.87197 -1247.81379 0.00045 0.00000 0.00000 0.00000 + C 2.69747 0.88382 2.59815 -0.01392 0.01045 0.03386 862.27463 -482.63214 -385.15264 0.00749 0.00000 0.00000 0.00000 + C 1.80391 1.75072 3.49666 -0.00827 -0.02026 0.05049 -735.41321 1351.49036 239.37377 -0.00535 0.00000 0.00000 0.00000 + C 2.71650 2.64313 4.46890 -0.05658 -0.00159 -0.03772 858.38419 483.14310 515.83201 0.00108 0.00000 0.00000 0.00000 + C 1.80353 1.82086 0.08281 -0.01161 -0.00264 -0.05187 1933.00408 -626.33602 1137.22686 -0.00209 0.00000 0.00000 0.00000 + C 2.66667 2.69834 0.95312 0.03386 -0.03349 -0.03830 687.89956 325.24339 50.76127 0.00906 0.00000 0.00000 0.00000 + C 1.75743 3.50694 1.73247 -0.02703 0.04455 0.06433 329.36205 -913.17365 -472.75843 0.00213 0.00000 0.00000 0.00000 + C 2.62760 4.48015 2.62594 0.00101 0.01115 0.00488 261.48009 -327.84004 880.23102 -0.01088 0.00000 0.00000 0.00000 + C 3.59881 1.77283 1.78221 -0.00023 0.00509 0.00470 1.88885 100.85303 -51.12635 0.00325 0.00000 0.00000 0.00000 + C 4.43714 2.73441 2.72948 0.00576 -0.03650 -0.01813 -531.29300 -1062.33087 344.35961 -0.00963 0.00000 0.00000 0.00000 + C 3.45992 0.01717 -0.02606 0.02690 -0.01852 0.01037 17.59918 618.81036 -769.60843 0.01496 0.00000 0.00000 0.00000 + C 4.37834 0.78529 0.86190 0.04268 0.07129 -0.02412 205.62712 -1082.17340 1406.39055 -0.00827 0.00000 0.00000 0.00000 +16 +time= 612.000 (fs) Energy= -92.32174 (Hartree) Temperature= 749.636 (Given Temp.= 629.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03256 3.59134 3.57382 0.03539 -0.00791 -0.00706 -619.19552 423.72264 -291.62921 -0.01464 0.00000 0.00000 0.00000 + C 0.93738 4.44707 4.45774 -0.02880 0.02110 -0.00095 -300.04560 -409.83189 400.86303 0.00255 0.00000 0.00000 0.00000 + C 0.03931 1.79961 1.76901 0.00400 -0.02349 0.03041 -1062.24264 140.65396 -230.88280 0.00033 0.00000 0.00000 0.00000 + C 0.89332 2.67428 2.70051 -0.00226 -0.00775 -0.02127 -878.11571 -365.44545 -1458.94896 0.00845 0.00000 0.00000 0.00000 + C 1.77834 0.00827 1.76570 0.02473 -0.02962 0.01972 -829.69078 1634.88199 -1182.83575 0.00276 0.00000 0.00000 0.00000 + C 2.70515 0.87963 2.59584 -0.03182 0.02635 0.03449 768.13768 -419.18209 -231.27718 0.00671 0.00000 0.00000 0.00000 + C 1.79654 1.76283 3.50099 0.00135 -0.03240 0.04644 -736.77561 1210.47089 433.14427 -0.00520 0.00000 0.00000 0.00000 + C 2.72242 2.64768 4.47230 -0.07191 0.00770 -0.04850 591.90617 455.65000 340.78099 0.00158 0.00000 0.00000 0.00000 + C 1.82154 1.81477 0.09159 -0.02619 -0.00279 -0.05486 1801.29332 -609.52176 877.74041 -0.00423 0.00000 0.00000 0.00000 + C 2.67462 2.70010 0.95206 0.03216 -0.03410 -0.03719 794.61617 175.65761 -106.29114 0.00883 0.00000 0.00000 0.00000 + C 1.75948 3.50001 1.73055 -0.02753 0.04544 0.06871 205.52525 -692.95298 -191.81992 0.00099 0.00000 0.00000 0.00000 + C 2.63014 4.47747 2.63456 -0.00132 0.01258 -0.00205 254.02158 -268.31623 861.49639 -0.00967 0.00000 0.00000 0.00000 + C 3.59882 1.77400 1.78192 0.00436 -0.00264 0.00970 0.77610 117.09940 -29.81024 0.00536 0.00000 0.00000 0.00000 + C 4.43229 2.72278 2.73204 0.01438 -0.02368 -0.02368 -484.84029 -1163.35732 256.04315 -0.01083 0.00000 0.00000 0.00000 + C 3.46117 0.02234 -0.03300 0.03382 -0.02976 0.02328 125.50073 516.89286 -693.91279 0.01556 0.00000 0.00000 0.00000 + C 4.38203 0.77782 0.87437 0.03982 0.08101 -0.03760 369.12916 -746.42166 1247.33975 -0.00857 0.00000 0.00000 0.00000 +16 +time= 613.000 (fs) Energy= -92.31565 (Hartree) Temperature= 605.110 (Given Temp.= 628.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03704 3.59507 3.57075 0.04228 -0.01411 -0.00999 -448.72729 372.97507 -307.16390 -0.01461 0.00000 0.00000 0.00000 + C 0.93335 4.44401 4.46153 -0.02861 0.03136 -0.00901 -403.24788 -306.39807 379.36603 0.00306 0.00000 0.00000 0.00000 + C 0.02932 1.80000 1.76804 0.00881 -0.02696 0.03008 -999.05420 39.44443 -97.59878 -0.00036 0.00000 0.00000 0.00000 + C 0.88484 2.67048 2.68571 -0.00029 -0.00450 -0.00854 -848.40956 -380.60325 -1480.18997 0.00831 0.00000 0.00000 0.00000 + C 1.77141 0.02270 1.75519 0.03215 -0.04833 0.03499 -692.99027 1442.71006 -1050.61336 0.00477 0.00000 0.00000 0.00000 + C 2.71120 0.87669 2.59503 -0.04648 0.03907 0.03407 605.40963 -294.08862 -81.49686 0.00612 0.00000 0.00000 0.00000 + C 1.78955 1.77309 3.50701 0.00876 -0.04085 0.04109 -698.71022 1025.84526 601.80868 -0.00514 0.00000 0.00000 0.00000 + C 2.72517 2.65235 4.47360 -0.08224 0.01524 -0.05545 274.90825 466.59081 129.70331 0.00188 0.00000 0.00000 0.00000 + C 1.83770 1.80883 0.09776 -0.03902 -0.00267 -0.05598 1615.56311 -593.80289 617.16672 -0.00615 0.00000 0.00000 0.00000 + C 2.68351 2.70040 0.94954 0.02792 -0.03210 -0.03355 889.38680 29.98689 -251.81484 0.00796 0.00000 0.00000 0.00000 + C 1.76033 3.49522 1.73150 -0.02518 0.04398 0.06799 85.08638 -478.55817 94.56921 -0.00018 0.00000 0.00000 0.00000 + C 2.63251 4.47542 2.64271 -0.00339 0.01276 -0.00744 237.38509 -205.56846 815.13695 -0.00836 0.00000 0.00000 0.00000 + C 3.59900 1.77501 1.78202 0.00805 -0.00959 0.01331 18.31193 101.23144 10.81547 0.00719 0.00000 0.00000 0.00000 + C 4.42824 2.71070 2.73353 0.02173 -0.01162 -0.02784 -405.28512 -1207.58568 149.07813 -0.01162 0.00000 0.00000 0.00000 + C 3.46374 0.02607 -0.03869 0.03938 -0.03852 0.03369 256.65266 373.67272 -568.94736 0.01577 0.00000 0.00000 0.00000 + C 4.38717 0.77396 0.88478 0.03608 0.08723 -0.04760 513.72071 -385.85154 1040.18055 -0.00865 0.00000 0.00000 0.00000 +16 +time= 614.000 (fs) Energy= -92.31158 (Hartree) Temperature= 486.111 (Given Temp.= 628.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03962 3.59806 3.56741 0.04693 -0.01931 -0.01255 -257.93411 299.33085 -333.93121 -0.01392 0.00000 0.00000 0.00000 + C 0.92833 4.44235 4.46480 -0.02711 0.03862 -0.01593 -501.09129 -166.17280 326.20686 0.00391 0.00000 0.00000 0.00000 + C 0.02013 1.79929 1.76832 0.01090 -0.02809 0.02659 -919.29031 -71.40304 28.37340 -0.00093 0.00000 0.00000 0.00000 + C 0.87672 2.66666 2.67122 0.00224 -0.00159 0.00492 -812.08783 -382.07274 -1449.28755 0.00805 0.00000 0.00000 0.00000 + C 1.76609 0.03453 1.74656 0.03726 -0.06276 0.04697 -532.38830 1183.46878 -862.69113 0.00627 0.00000 0.00000 0.00000 + C 2.71511 0.87546 2.59562 -0.05709 0.04779 0.03318 390.74604 -123.22678 59.89682 0.00583 0.00000 0.00000 0.00000 + C 1.78323 1.78124 3.51443 0.01364 -0.04556 0.03434 -632.39757 815.25404 741.38548 -0.00522 0.00000 0.00000 0.00000 + C 2.72447 2.65742 4.47260 -0.08698 0.02006 -0.05793 -69.73056 507.48713 -100.16603 0.00191 0.00000 0.00000 0.00000 + C 1.85156 1.80305 0.10140 -0.04984 -0.00190 -0.05554 1386.43899 -578.45471 363.58960 -0.00772 0.00000 0.00000 0.00000 + C 2.69314 2.69938 0.94578 0.02173 -0.02816 -0.02793 962.98817 -101.21425 -376.28081 0.00673 0.00000 0.00000 0.00000 + C 1.76013 3.49243 1.73515 -0.02046 0.04100 0.06256 -20.48713 -279.68234 365.34453 -0.00142 0.00000 0.00000 0.00000 + C 2.63464 4.47397 2.65020 -0.00481 0.01123 -0.01106 213.18332 -144.99482 749.08325 -0.00704 0.00000 0.00000 0.00000 + C 3.59950 1.77559 1.78267 0.01060 -0.01516 0.01518 50.06560 57.87162 64.19697 0.00856 0.00000 0.00000 0.00000 + C 4.42525 2.69869 2.73383 0.02794 -0.00098 -0.03029 -299.49144 -1201.32855 29.98362 -0.01209 0.00000 0.00000 0.00000 + C 3.46778 0.02809 -0.04277 0.04297 -0.04408 0.04084 404.55379 201.33066 -407.53277 0.01557 0.00000 0.00000 0.00000 + C 4.39354 0.77380 0.89279 0.03192 0.08954 -0.05371 636.92265 -16.19304 801.82898 -0.00849 0.00000 0.00000 0.00000 +16 +time= 615.000 (fs) Energy= -92.31094 (Hartree) Temperature= 413.844 (Given Temp.= 628.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04019 3.60014 3.56371 0.04904 -0.02290 -0.01475 -56.85511 208.03542 -370.05747 -0.01273 0.00000 0.00000 0.00000 + C 0.92245 4.44232 4.46727 -0.02403 0.04196 -0.02080 -588.89259 -2.91170 247.67813 0.00491 0.00000 0.00000 0.00000 + C 0.01178 1.79747 1.76967 0.01017 -0.02664 0.02020 -835.11070 -182.05732 134.76771 -0.00135 0.00000 0.00000 0.00000 + C 0.86904 2.66294 2.65755 0.00523 0.00092 0.01862 -767.62731 -372.01919 -1366.20270 0.00781 0.00000 0.00000 0.00000 + C 1.76251 0.04331 1.74021 0.03906 -0.07190 0.05477 -358.46919 877.93205 -635.04647 0.00715 0.00000 0.00000 0.00000 + C 2.71654 0.87621 2.59754 -0.06329 0.05201 0.03236 142.86954 75.24666 191.57397 0.00569 0.00000 0.00000 0.00000 + C 1.77773 1.78719 3.52291 0.01609 -0.04683 0.02627 -549.65804 595.30476 848.09695 -0.00536 0.00000 0.00000 0.00000 + C 2.72029 2.66309 4.46930 -0.08599 0.02179 -0.05567 -418.43211 566.33885 -330.02578 0.00169 0.00000 0.00000 0.00000 + C 1.86281 1.79743 0.10263 -0.05836 -0.00026 -0.05374 1124.52936 -561.11416 123.20751 -0.00883 0.00000 0.00000 0.00000 + C 2.70323 2.69727 0.94105 0.01429 -0.02305 -0.02088 1008.96761 -210.84855 -472.75071 0.00532 0.00000 0.00000 0.00000 + C 1.75910 3.49141 1.74117 -0.01411 0.03733 0.05318 -102.31799 -101.82936 602.54308 -0.00260 0.00000 0.00000 0.00000 + C 2.63649 4.47303 2.65692 -0.00519 0.00791 -0.01284 184.49532 -93.41015 671.82202 -0.00574 0.00000 0.00000 0.00000 + C 3.60041 1.77553 1.78389 0.01183 -0.01886 0.01516 90.78247 -6.13905 122.89919 0.00943 0.00000 0.00000 0.00000 + C 4.42351 2.68716 2.73289 0.03333 0.00780 -0.03086 -173.40098 -1153.15932 -93.73888 -0.01218 0.00000 0.00000 0.00000 + C 3.47339 0.02823 -0.04501 0.04406 -0.04600 0.04430 560.78249 14.12669 -224.51758 0.01491 0.00000 0.00000 0.00000 + C 4.40092 0.77727 0.89829 0.02773 0.08774 -0.05565 738.33723 346.50438 549.75104 -0.00811 0.00000 0.00000 0.00000 +16 +time= 616.000 (fs) Energy= -92.31411 (Hartree) Temperature= 395.856 (Given Temp.= 627.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03875 3.60121 3.55957 0.04848 -0.02471 -0.01647 144.03884 106.25662 -413.90120 -0.01112 0.00000 0.00000 0.00000 + C 0.91584 4.44399 4.46880 -0.01911 0.04108 -0.02324 -661.02702 166.75838 153.03419 0.00578 0.00000 0.00000 0.00000 + C 0.00419 1.79464 1.77178 0.00694 -0.02277 0.01163 -758.36624 -282.36618 210.84184 -0.00159 0.00000 0.00000 0.00000 + C 0.86190 2.65941 2.64523 0.00843 0.00297 0.03169 -713.72267 -352.73151 -1232.57181 0.00742 0.00000 0.00000 0.00000 + C 1.76065 0.04880 1.73635 0.03714 -0.07530 0.05809 -185.09173 549.33125 -386.27642 0.00737 0.00000 0.00000 0.00000 + C 2.71535 0.87903 2.60068 -0.06494 0.05161 0.03177 -119.29009 282.25154 314.44158 0.00553 0.00000 0.00000 0.00000 + C 1.77312 1.79099 3.53209 0.01633 -0.04504 0.01699 -461.12066 380.20167 918.35115 -0.00535 0.00000 0.00000 0.00000 + C 2.71280 2.66939 4.46389 -0.07971 0.02043 -0.04910 -748.51379 630.13455 -541.16632 0.00128 0.00000 0.00000 0.00000 + C 1.87121 1.79205 0.10164 -0.06448 0.00229 -0.05069 840.52991 -538.53304 -99.41949 -0.00943 0.00000 0.00000 0.00000 + C 2.71347 2.69432 0.93568 0.00635 -0.01756 -0.01333 1023.85632 -295.38789 -537.03564 0.00381 0.00000 0.00000 0.00000 + C 1.75755 3.49194 1.74910 -0.00690 0.03373 0.04098 -155.03728 53.29355 792.15282 -0.00352 0.00000 0.00000 0.00000 + C 2.63805 4.47246 2.66283 -0.00445 0.00276 -0.01293 155.66006 -57.68256 591.35824 -0.00446 0.00000 0.00000 0.00000 + C 3.60176 1.77471 1.78569 0.01167 -0.02038 0.01327 134.82307 -82.45802 179.09548 0.00984 0.00000 0.00000 0.00000 + C 4.42320 2.67643 2.73075 0.03796 0.01465 -0.02970 -31.09806 -1072.73328 -214.53513 -0.01179 0.00000 0.00000 0.00000 + C 3.48054 0.02650 -0.04537 0.04264 -0.04425 0.04416 715.22811 -172.87400 -35.59996 0.01378 0.00000 0.00000 0.00000 + C 4.40911 0.78413 0.90130 0.02356 0.08173 -0.05347 819.13123 686.53892 301.23066 -0.00753 0.00000 0.00000 0.00000 +16 +time= 617.000 (fs) Energy= -92.32040 (Hartree) Temperature= 425.308 (Given Temp.= 627.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03541 3.60122 3.55493 0.04526 -0.02460 -0.01739 334.37216 1.48306 -463.30250 -0.00913 0.00000 0.00000 0.00000 + C 0.90873 4.44724 4.46933 -0.01262 0.03623 -0.02331 -710.92619 325.82016 52.66738 0.00629 0.00000 0.00000 0.00000 + C -0.00279 1.79101 1.77427 0.00210 -0.01698 0.00192 -698.71612 -363.11965 249.24456 -0.00162 0.00000 0.00000 0.00000 + C 0.85540 2.65614 2.63470 0.01154 0.00468 0.04322 -649.91433 -326.37088 -1052.96513 0.00670 0.00000 0.00000 0.00000 + C 1.76038 0.05102 1.73500 0.03154 -0.07310 0.05717 -27.02304 221.33579 -134.96994 0.00701 0.00000 0.00000 0.00000 + C 2.71157 0.88383 2.60499 -0.06217 0.04685 0.03141 -377.21617 479.14735 430.08939 0.00519 0.00000 0.00000 0.00000 + C 1.76936 1.79281 3.54158 0.01472 -0.04064 0.00670 -375.84267 181.74247 949.08719 -0.00515 0.00000 0.00000 0.00000 + C 2.70240 2.67625 4.45671 -0.06889 0.01638 -0.03898 -1040.10151 686.35360 -717.36490 0.00077 0.00000 0.00000 0.00000 + C 1.87666 1.78698 0.09863 -0.06812 0.00558 -0.04659 544.57575 -507.20517 -300.40850 -0.00950 0.00000 0.00000 0.00000 + C 2.72354 2.69078 0.93000 -0.00147 -0.01229 -0.00593 1007.03220 -354.53872 -568.59078 0.00224 0.00000 0.00000 0.00000 + C 1.75579 3.49382 1.75835 0.00056 0.03053 0.02707 -176.52478 187.33363 925.26057 -0.00402 0.00000 0.00000 0.00000 + C 2.63936 4.47201 2.66798 -0.00265 -0.00370 -0.01174 131.20941 -44.41006 514.50883 -0.00320 0.00000 0.00000 0.00000 + C 3.60352 1.77309 1.78794 0.01021 -0.01960 0.00977 176.48975 -161.85733 225.46950 0.00979 0.00000 0.00000 0.00000 + C 4.42444 2.66674 2.72749 0.04178 0.01947 -0.02700 123.90438 -969.15707 -325.77563 -0.01087 0.00000 0.00000 0.00000 + C 3.48912 0.02305 -0.04392 0.03890 -0.03914 0.04078 858.18406 -345.14115 144.74827 0.01219 0.00000 0.00000 0.00000 + C 4.41792 0.79402 0.90203 0.01936 0.07170 -0.04750 880.49710 988.58397 72.30169 -0.00670 0.00000 0.00000 0.00000 +16 +time= 618.000 (fs) Energy= -92.32839 (Hartree) Temperature= 484.297 (Given Temp.= 627.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03037 3.60024 3.54979 0.03965 -0.02278 -0.01722 504.11632 -98.55658 -514.83268 -0.00691 0.00000 0.00000 0.00000 + C 0.90139 4.45183 4.46889 -0.00506 0.02822 -0.02141 -733.15335 458.99892 -43.78877 0.00630 0.00000 0.00000 0.00000 + C -0.00941 1.78684 1.77674 -0.00361 -0.00988 -0.00774 -661.82815 -417.48237 247.01724 -0.00134 0.00000 0.00000 0.00000 + C 0.84964 2.65320 2.62635 0.01426 0.00589 0.05232 -576.78235 -294.50178 -835.02769 0.00565 0.00000 0.00000 0.00000 + C 1.76140 0.05018 1.73602 0.02289 -0.06591 0.05278 101.81446 -84.08425 102.20427 0.00623 0.00000 0.00000 0.00000 + C 2.70544 0.89032 2.61038 -0.05548 0.03831 0.03089 -613.74224 649.10022 539.95631 0.00460 0.00000 0.00000 0.00000 + C 1.76635 1.79291 3.55096 0.01169 -0.03400 -0.00419 -300.96620 9.40081 937.77007 -0.00483 0.00000 0.00000 0.00000 + C 2.68963 2.68350 4.44825 -0.05460 0.01021 -0.02639 -1276.88016 724.46454 -846.01251 0.00019 0.00000 0.00000 0.00000 + C 1.87912 1.78233 0.09386 -0.06924 0.00936 -0.04159 246.50595 -464.34303 -476.80189 -0.00904 0.00000 0.00000 0.00000 + C 2.73314 2.68687 0.92430 -0.00871 -0.00755 0.00068 960.15778 -390.25274 -569.41385 0.00074 0.00000 0.00000 0.00000 + C 1.75412 3.49685 1.76832 0.00783 0.02791 0.01271 -167.11045 303.04990 997.40389 -0.00409 0.00000 0.00000 0.00000 + C 2.64051 4.47143 2.67244 -0.00004 -0.01090 -0.00971 115.11722 -57.96226 446.13664 -0.00197 0.00000 0.00000 0.00000 + C 3.60563 1.77074 1.79050 0.00761 -0.01662 0.00517 210.65968 -235.03034 256.00400 0.00928 0.00000 0.00000 0.00000 + C 4.42732 2.65823 2.72327 0.04461 0.02235 -0.02314 288.10842 -851.28318 -421.81516 -0.00949 0.00000 0.00000 0.00000 + C 3.49893 0.01815 -0.04088 0.03339 -0.03132 0.03476 980.86925 -490.00389 304.14279 0.01026 0.00000 0.00000 0.00000 + C 4.42715 0.80640 0.90080 0.01497 0.05809 -0.03834 923.11380 1238.48603 -122.94266 -0.00557 0.00000 0.00000 0.00000 +16 +time= 619.000 (fs) Energy= -92.33639 (Hartree) Temperature= 549.997 (Given Temp.= 626.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02392 3.59836 3.54415 0.03199 -0.01948 -0.01555 644.58789 -187.26913 -563.93584 -0.00463 0.00000 0.00000 0.00000 + C 0.89415 4.45738 4.46760 0.00263 0.01808 -0.01833 -724.39104 554.66349 -128.69127 0.00581 0.00000 0.00000 0.00000 + C -0.01591 1.78242 1.77880 -0.00917 -0.00228 -0.01632 -650.02955 -441.19348 205.87452 -0.00084 0.00000 0.00000 0.00000 + C 0.84468 2.65061 2.62045 0.01641 0.00674 0.05817 -495.99040 -259.21762 -589.54067 0.00449 0.00000 0.00000 0.00000 + C 1.76331 0.04670 1.73914 0.01231 -0.05482 0.04595 190.44237 -348.12710 312.06772 0.00519 0.00000 0.00000 0.00000 + C 2.69730 0.89810 2.61682 -0.04551 0.02678 0.02975 -814.06144 778.05914 643.63747 0.00368 0.00000 0.00000 0.00000 + C 1.76394 1.79161 3.55979 0.00771 -0.02553 -0.01527 -241.62743 -129.07945 883.43948 -0.00454 0.00000 0.00000 0.00000 + C 2.67516 2.69086 4.43906 -0.03806 0.00262 -0.01257 -1447.14878 736.52218 -919.03014 -0.00035 0.00000 0.00000 0.00000 + C 1.87869 1.77825 0.08760 -0.06775 0.01326 -0.03582 -43.92836 -408.19758 -626.15373 -0.00810 0.00000 0.00000 0.00000 + C 2.74201 2.68282 0.91886 -0.01510 -0.00353 0.00613 886.45201 -405.61222 -543.81585 -0.00065 0.00000 0.00000 0.00000 + C 1.75283 3.50088 1.77841 0.01450 0.02560 -0.00097 -128.75963 403.67730 1009.17603 -0.00387 0.00000 0.00000 0.00000 + C 2.64161 4.47043 2.67633 0.00298 -0.01804 -0.00731 110.30048 -100.17470 389.05749 -0.00081 0.00000 0.00000 0.00000 + C 3.60796 1.76780 1.79317 0.00418 -0.01174 -0.00006 233.03376 -293.31257 266.81416 0.00834 0.00000 0.00000 0.00000 + C 4.43190 2.65095 2.71829 0.04605 0.02352 -0.01845 457.32517 -727.06321 -498.59902 -0.00788 0.00000 0.00000 0.00000 + C 3.50970 0.01217 -0.03655 0.02673 -0.02171 0.02699 1076.94470 -597.69777 432.95486 0.00828 0.00000 0.00000 0.00000 + C 4.43661 0.82064 0.89807 0.01020 0.04163 -0.02677 946.85027 1424.02270 -273.25520 -0.00411 0.00000 0.00000 0.00000 +16 +time= 620.000 (fs) Energy= -92.34294 (Hartree) Temperature= 601.143 (Given Temp.= 626.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01643 3.59577 3.53810 0.02288 -0.01517 -0.01212 748.71371 -259.10255 -604.52180 -0.00249 0.00000 0.00000 0.00000 + C 0.88730 4.46344 4.46563 0.00963 0.00703 -0.01470 -685.10501 605.72536 -197.76959 0.00494 0.00000 0.00000 0.00000 + C -0.02253 1.77809 1.78012 -0.01390 0.00517 -0.02296 -661.47732 -433.25070 131.70896 -0.00043 0.00000 0.00000 0.00000 + C 0.84058 2.64839 2.61715 0.01801 0.00716 0.06030 -409.87256 -221.93722 -330.34508 0.00346 0.00000 0.00000 0.00000 + C 1.76563 0.04113 1.74400 0.00117 -0.04101 0.03769 232.78198 -556.79830 486.03818 0.00414 0.00000 0.00000 0.00000 + C 2.68763 0.90665 2.62421 -0.03311 0.01333 0.02759 -966.32937 855.53619 738.84516 0.00246 0.00000 0.00000 0.00000 + C 1.76193 1.78934 3.56766 0.00324 -0.01561 -0.02582 -200.84371 -227.69980 786.68293 -0.00430 0.00000 0.00000 0.00000 + C 2.65972 2.69804 4.42973 -0.02032 -0.00568 0.00143 -1544.14903 717.70560 -933.49490 -0.00088 0.00000 0.00000 0.00000 + C 1.87552 1.77487 0.08014 -0.06360 0.01681 -0.02955 -316.77969 -338.56428 -746.42460 -0.00673 0.00000 0.00000 0.00000 + C 2.74991 2.67878 0.91389 -0.02061 -0.00008 0.01008 790.14590 -404.14910 -497.34446 -0.00187 0.00000 0.00000 0.00000 + C 1.75218 3.50579 1.78807 0.02030 0.02327 -0.01313 -64.92396 491.15894 965.41755 -0.00361 0.00000 0.00000 0.00000 + C 2.64279 4.46873 2.67977 0.00597 -0.02427 -0.00494 117.97144 -169.60387 344.15170 0.00034 0.00000 0.00000 0.00000 + C 3.61037 1.76451 1.79573 0.00029 -0.00544 -0.00527 240.71633 -329.54846 256.11070 0.00710 0.00000 0.00000 0.00000 + C 4.43815 2.64492 2.71275 0.04563 0.02314 -0.01330 625.83590 -603.26579 -553.55107 -0.00627 0.00000 0.00000 0.00000 + C 3.52113 0.00555 -0.03130 0.01954 -0.01128 0.01830 1142.62504 -662.30408 525.30400 0.00653 0.00000 0.00000 0.00000 + C 4.44612 0.83600 0.89436 0.00501 0.02336 -0.01372 950.69035 1536.09808 -370.80767 -0.00237 0.00000 0.00000 0.00000 +16 +time= 621.000 (fs) Energy= -92.34712 (Hartree) Temperature= 623.256 (Given Temp.= 626.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00832 3.59267 3.53180 0.01288 -0.01025 -0.00690 811.91774 -310.55593 -629.80164 -0.00056 0.00000 0.00000 0.00000 + C 0.88111 4.46954 4.46313 0.01524 -0.00380 -0.01109 -619.10992 610.16593 -249.50578 0.00387 0.00000 0.00000 0.00000 + C -0.02944 1.77414 1.78045 -0.01731 0.01187 -0.02723 -691.76583 -395.41199 33.47523 -0.00029 0.00000 0.00000 0.00000 + C 0.83737 2.64654 2.61642 0.01901 0.00720 0.05847 -320.75044 -184.34794 -72.90091 0.00261 0.00000 0.00000 0.00000 + C 1.76792 0.03412 1.75020 -0.00933 -0.02569 0.02892 228.30095 -701.24345 619.68405 0.00335 0.00000 0.00000 0.00000 + C 2.67701 0.91541 2.63243 -0.01933 -0.00099 0.02411 -1062.49842 875.66464 821.56575 0.00101 0.00000 0.00000 0.00000 + C 1.76013 1.78652 3.57417 -0.00120 -0.00483 -0.03523 -179.83009 -282.16109 651.05872 -0.00387 0.00000 0.00000 0.00000 + C 2.64406 2.70470 4.42082 -0.00268 -0.01387 0.01438 -1565.70066 666.19711 -890.88177 -0.00159 0.00000 0.00000 0.00000 + C 1.86990 1.77229 0.07177 -0.05683 0.01947 -0.02297 -562.10273 -257.26868 -836.72785 -0.00508 0.00000 0.00000 0.00000 + C 2.75666 2.67489 0.90952 -0.02522 0.00286 0.01253 675.43314 -388.75016 -436.86173 -0.00293 0.00000 0.00000 0.00000 + C 1.75238 3.51145 1.79681 0.02508 0.02048 -0.02311 19.89415 565.91447 874.17702 -0.00339 0.00000 0.00000 0.00000 + C 2.64417 4.46612 2.68288 0.00863 -0.02890 -0.00291 137.48410 -261.47490 310.61653 0.00151 0.00000 0.00000 0.00000 + C 3.61269 1.76112 1.79798 -0.00374 0.00162 -0.00998 232.38846 -338.78819 224.69161 0.00579 0.00000 0.00000 0.00000 + C 4.44601 2.64006 2.70689 0.04297 0.02155 -0.00806 786.09277 -485.89687 -585.62412 -0.00485 0.00000 0.00000 0.00000 + C 3.53290 -0.00127 -0.02551 0.01239 -0.00094 0.00958 1176.75452 -682.09422 578.81285 0.00500 0.00000 0.00000 0.00000 + C 4.45546 0.85170 0.89024 -0.00048 0.00444 -0.00036 933.49227 1570.05127 -411.77796 -0.00058 0.00000 0.00000 0.00000 +16 +time= 622.000 (fs) Energy= -92.34871 (Hartree) Temperature= 611.299 (Given Temp.= 625.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00001 3.58927 3.52547 0.00267 -0.00518 0.00002 832.16373 -339.94726 -633.02049 0.00117 0.00000 0.00000 0.00000 + C 0.87578 4.47525 4.46029 0.01891 -0.01346 -0.00791 -533.00289 570.68547 -284.66040 0.00279 0.00000 0.00000 0.00000 + C -0.03679 1.77082 1.77967 -0.01913 0.01726 -0.02896 -734.74272 -331.78599 -78.25676 -0.00050 0.00000 0.00000 0.00000 + C 0.83506 2.64506 2.61809 0.01952 0.00693 0.05280 -231.11750 -147.97561 166.90763 0.00183 0.00000 0.00000 0.00000 + C 1.76973 0.02634 1.75732 -0.01809 -0.01014 0.02022 181.49365 -777.85095 712.48627 0.00294 0.00000 0.00000 0.00000 + C 2.66602 0.92378 2.64129 -0.00509 -0.01501 0.01924 -1099.08002 837.13664 886.92594 -0.00057 0.00000 0.00000 0.00000 + C 1.75835 1.78361 3.57900 -0.00526 0.00624 -0.04270 -177.63730 -290.67385 482.60161 -0.00312 0.00000 0.00000 0.00000 + C 2.62891 2.71054 4.41284 0.01371 -0.02117 0.02540 -1514.97211 583.72717 -797.59795 -0.00253 0.00000 0.00000 0.00000 + C 1.86219 1.77061 0.06280 -0.04756 0.02083 -0.01629 -770.33756 -168.27514 -896.94721 -0.00326 0.00000 0.00000 0.00000 + C 2.76213 2.67127 0.90583 -0.02903 0.00550 0.01344 546.61547 -361.93580 -368.93879 -0.00380 0.00000 0.00000 0.00000 + C 1.75359 3.51772 1.80427 0.02871 0.01692 -0.03057 120.75750 626.62270 746.06448 -0.00312 0.00000 0.00000 0.00000 + C 2.64584 4.46244 2.68574 0.01061 -0.03132 -0.00150 167.01183 -368.36409 286.57233 0.00275 0.00000 0.00000 0.00000 + C 3.61477 1.75793 1.79973 -0.00759 0.00880 -0.01366 208.04906 -318.95508 175.36332 0.00456 0.00000 0.00000 0.00000 + C 4.45531 2.63627 2.70094 0.03776 0.01916 -0.00305 929.32084 -379.50638 -595.28462 -0.00371 0.00000 0.00000 0.00000 + C 3.54470 -0.00786 -0.01956 0.00587 0.00834 0.00161 1180.67276 -659.12015 594.84900 0.00359 0.00000 0.00000 0.00000 + C 4.46440 0.86697 0.88627 -0.00605 -0.01380 0.01232 894.80527 1526.21832 -397.06436 0.00100 0.00000 0.00000 0.00000 +16 +time= 623.000 (fs) Energy= -92.34809 (Hartree) Temperature= 569.231 (Given Temp.= 625.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00811 3.58579 3.51939 -0.00710 -0.00036 0.00824 810.34526 -347.59519 -608.19702 0.00271 0.00000 0.00000 0.00000 + C 0.87142 4.48018 4.45723 0.02048 -0.02125 -0.00524 -435.44503 493.76545 -305.67147 0.00182 0.00000 0.00000 0.00000 + C -0.04463 1.76833 1.77774 -0.01926 0.02102 -0.02831 -783.44558 -248.77514 -192.68462 -0.00110 0.00000 0.00000 0.00000 + C 0.83363 2.64392 2.62183 0.01960 0.00659 0.04368 -142.89915 -114.04552 374.28410 0.00116 0.00000 0.00000 0.00000 + C 1.77074 0.01845 1.76499 -0.02430 0.00465 0.01194 101.05574 -788.42088 766.38033 0.00286 0.00000 0.00000 0.00000 + C 2.65525 0.93121 2.65059 0.00869 -0.02778 0.01311 -1076.57328 743.45980 930.01828 -0.00215 0.00000 0.00000 0.00000 + C 1.75643 1.78107 3.58190 -0.00864 0.01677 -0.04753 -191.99897 -253.94609 290.49151 -0.00209 0.00000 0.00000 0.00000 + C 2.61491 2.71529 4.40621 0.02808 -0.02704 0.03394 -1399.94877 475.03734 -663.43906 -0.00362 0.00000 0.00000 0.00000 + C 1.85286 1.76984 0.05352 -0.03615 0.02065 -0.00956 -932.90351 -77.20848 -927.90700 -0.00137 0.00000 0.00000 0.00000 + C 2.76621 2.66801 0.90283 -0.03209 0.00799 0.01304 407.51943 -325.39565 -300.09321 -0.00450 0.00000 0.00000 0.00000 + C 1.75591 3.52443 1.81020 0.03111 0.01234 -0.03538 232.41211 670.63277 592.78698 -0.00286 0.00000 0.00000 0.00000 + C 2.64787 4.45763 2.68843 0.01174 -0.03121 -0.00083 203.47356 -480.82085 269.14233 0.00411 0.00000 0.00000 0.00000 + C 3.61646 1.75522 1.80086 -0.01097 0.01535 -0.01614 169.14995 -270.75684 112.99703 0.00346 0.00000 0.00000 0.00000 + C 4.46577 2.63340 2.69510 0.02993 0.01636 0.00146 1045.90906 -286.91926 -584.39123 -0.00287 0.00000 0.00000 0.00000 + C 3.55628 -0.01386 -0.01378 0.00028 0.01591 -0.00497 1158.16649 -599.43379 577.94082 0.00215 0.00000 0.00000 0.00000 + C 4.47276 0.88107 0.88295 -0.01147 -0.03015 0.02323 835.18270 1410.42233 -331.65778 0.00228 0.00000 0.00000 0.00000 +16 +time= 624.000 (fs) Energy= -92.34597 (Hartree) Temperature= 506.984 (Given Temp.= 625.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01561 3.58244 3.51388 -0.01592 0.00388 0.01711 750.00949 -335.47723 -551.29506 0.00412 0.00000 0.00000 0.00000 + C 0.86807 4.48407 4.45408 0.01996 -0.02674 -0.00306 -335.43529 388.45500 -315.17710 0.00102 0.00000 0.00000 0.00000 + C -0.05294 1.76679 1.77474 -0.01767 0.02289 -0.02558 -830.99905 -153.83661 -300.10813 -0.00207 0.00000 0.00000 0.00000 + C 0.83305 2.64310 2.62720 0.01921 0.00630 0.03182 -57.86624 -82.85231 536.61522 0.00067 0.00000 0.00000 0.00000 + C 1.77073 0.01106 1.77284 -0.02752 0.01776 0.00421 -1.37539 -738.81560 784.78388 0.00305 0.00000 0.00000 0.00000 + C 2.64526 0.93723 2.66006 0.02124 -0.03850 0.00598 -999.41832 601.91667 946.78550 -0.00364 0.00000 0.00000 0.00000 + C 1.75424 1.77931 3.58276 -0.01118 0.02590 -0.04929 -219.54145 -176.04242 86.32819 -0.00083 0.00000 0.00000 0.00000 + C 2.60260 2.71876 4.40121 0.03991 -0.03117 0.03979 -1231.58540 346.95433 -500.19905 -0.00469 0.00000 0.00000 0.00000 + C 1.84243 1.76993 0.04422 -0.02302 0.01866 -0.00282 -1043.09333 9.54254 -930.69596 0.00052 0.00000 0.00000 0.00000 + C 2.76882 2.66521 0.90048 -0.03442 0.01039 0.01156 261.58239 -280.30114 -235.71939 -0.00508 0.00000 0.00000 0.00000 + C 1.75941 3.53137 1.81446 0.03216 0.00676 -0.03762 349.49121 694.58396 426.11677 -0.00259 0.00000 0.00000 0.00000 + C 2.65030 4.45174 2.69098 0.01204 -0.02851 -0.00100 243.18328 -588.58005 255.11550 0.00555 0.00000 0.00000 0.00000 + C 3.61764 1.75324 1.80129 -0.01367 0.02071 -0.01723 118.11558 -197.94814 42.98060 0.00249 0.00000 0.00000 0.00000 + C 4.47703 2.63131 2.68954 0.01963 0.01365 0.00528 1126.55148 -209.37689 -555.89132 -0.00223 0.00000 0.00000 0.00000 + C 3.56743 -0.01897 -0.00843 -0.00439 0.02136 -0.00987 1114.21138 -511.55626 535.09862 0.00059 0.00000 0.00000 0.00000 + C 4.48032 0.89340 0.88071 -0.01643 -0.04358 0.03166 756.16968 1233.33413 -224.73826 0.00313 0.00000 0.00000 0.00000 +16 +time= 625.000 (fs) Energy= -92.34320 (Hartree) Temperature= 436.616 (Given Temp.= 624.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02218 3.57937 3.50927 -0.02337 0.00727 0.02594 656.67551 -306.79812 -461.00804 0.00536 0.00000 0.00000 0.00000 + C 0.86565 4.48672 4.45092 0.01766 -0.02975 -0.00126 -241.60515 265.18460 -315.72402 0.00039 0.00000 0.00000 0.00000 + C -0.06164 1.76624 1.77082 -0.01446 0.02290 -0.02120 -870.74060 -55.04430 -392.54192 -0.00338 0.00000 0.00000 0.00000 + C 0.83327 2.64256 2.63365 0.01837 0.00645 0.01813 22.29395 -54.07803 644.80558 0.00038 0.00000 0.00000 0.00000 + C 1.76960 0.00468 1.78055 -0.02772 0.02869 -0.00304 -112.90292 -638.39716 771.50626 0.00349 0.00000 0.00000 0.00000 + C 2.63651 0.94146 2.66941 0.03194 -0.04651 -0.00184 -874.90879 422.75921 934.46358 -0.00498 0.00000 0.00000 0.00000 + C 1.75167 1.77867 3.58159 -0.01277 0.03273 -0.04768 -256.41933 -64.21348 -117.10434 0.00057 0.00000 0.00000 0.00000 + C 2.59237 2.72083 4.39801 0.04892 -0.03338 0.04309 -1022.46467 207.31824 -319.88612 -0.00567 0.00000 0.00000 0.00000 + C 1.83147 1.77078 0.03515 -0.00889 0.01490 0.00394 -1096.39806 84.90997 -906.67455 0.00226 0.00000 0.00000 0.00000 + C 2.76994 2.66294 0.89868 -0.03607 0.01266 0.00925 111.97753 -227.35741 -180.03284 -0.00559 0.00000 0.00000 0.00000 + C 1.76407 3.53833 1.81703 0.03181 0.00034 -0.03765 466.49800 695.41719 256.96101 -0.00227 0.00000 0.00000 0.00000 + C 2.65313 4.44493 2.69339 0.01150 -0.02337 -0.00194 282.69825 -681.53355 241.03368 0.00701 0.00000 0.00000 0.00000 + C 3.61822 1.75218 1.80100 -0.01561 0.02440 -0.01693 58.15277 -106.32047 -28.76834 0.00171 0.00000 0.00000 0.00000 + C 4.48866 2.62985 2.68440 0.00732 0.01137 0.00827 1162.93863 -145.94317 -513.37263 -0.00168 0.00000 0.00000 0.00000 + C 3.57796 -0.02302 -0.00369 -0.00818 0.02454 -0.01294 1053.67862 -405.23951 474.29018 -0.00106 0.00000 0.00000 0.00000 + C 4.48692 0.90350 0.87983 -0.02065 -0.05333 0.03696 660.52627 1009.33600 -87.94749 0.00348 0.00000 0.00000 0.00000 +16 +time= 626.000 (fs) Energy= -92.34054 (Hartree) Temperature= 369.106 (Given Temp.= 624.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02755 3.57671 3.50588 -0.02919 0.00955 0.03393 537.28088 -265.78853 -338.75305 0.00644 0.00000 0.00000 0.00000 + C 0.86405 4.48807 4.44783 0.01392 -0.03037 0.00025 -160.84486 134.55924 -309.25480 -0.00007 0.00000 0.00000 0.00000 + C -0.07061 1.76664 1.76617 -0.00980 0.02109 -0.01564 -896.69362 39.94207 -464.11944 -0.00492 0.00000 0.00000 0.00000 + C 0.83423 2.64230 2.64059 0.01700 0.00710 0.00367 96.03347 -25.84461 693.90125 0.00030 0.00000 0.00000 0.00000 + C 1.76739 -0.00030 1.78785 -0.02502 0.03694 -0.00976 -221.08080 -498.03694 729.96652 0.00409 0.00000 0.00000 0.00000 + C 2.62938 0.94364 2.67832 0.04024 -0.05131 -0.00982 -712.47210 218.23557 891.70268 -0.00616 0.00000 0.00000 0.00000 + C 1.74869 1.77938 3.57853 -0.01332 0.03655 -0.04277 -298.55013 71.01775 -306.41616 0.00196 0.00000 0.00000 0.00000 + C 2.58452 2.72147 4.39667 0.05503 -0.03354 0.04396 -785.61167 64.14450 -133.36771 -0.00646 0.00000 0.00000 0.00000 + C 1.82056 1.77221 0.02658 0.00545 0.00962 0.01057 -1091.31502 142.18157 -856.98126 0.00364 0.00000 0.00000 0.00000 + C 2.76956 2.66126 0.89731 -0.03695 0.01477 0.00645 -38.49039 -167.43460 -136.03099 -0.00596 0.00000 0.00000 0.00000 + C 1.76985 3.54503 1.81797 0.03005 -0.00668 -0.03577 578.10533 670.76344 94.28699 -0.00185 0.00000 0.00000 0.00000 + C 2.65632 4.43742 2.69563 0.01033 -0.01632 -0.00356 318.80647 -750.76657 223.85103 0.00840 0.00000 0.00000 0.00000 + C 3.61815 1.75215 1.80004 -0.01675 0.02609 -0.01535 -7.32010 -3.33211 -96.66798 0.00106 0.00000 0.00000 0.00000 + C 4.50015 2.62890 2.67980 -0.00625 0.00983 0.01038 1149.07224 -94.32832 -460.86224 -0.00109 0.00000 0.00000 0.00000 + C 3.58777 -0.02593 0.00035 -0.01114 0.02548 -0.01427 981.03998 -290.46101 403.71961 -0.00278 0.00000 0.00000 0.00000 + C 4.49244 0.91105 0.88048 -0.02380 -0.05896 0.03885 552.04034 755.14855 65.02555 0.00340 0.00000 0.00000 0.00000 +16 +time= 627.000 (fs) Energy= -92.33853 (Hartree) Temperature= 312.540 (Given Temp.= 624.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03154 3.57454 3.50399 -0.03316 0.01060 0.04043 399.30925 -217.33018 -189.00626 0.00736 0.00000 0.00000 0.00000 + C 0.86306 4.48813 4.44485 0.00922 -0.02883 0.00159 -98.43897 6.42701 -297.28505 -0.00042 0.00000 0.00000 0.00000 + C -0.07965 1.76788 1.76106 -0.00383 0.01772 -0.00930 -903.84245 124.13174 -511.03727 -0.00652 0.00000 0.00000 0.00000 + C 0.83585 2.64234 2.64742 0.01499 0.00848 -0.01053 161.60782 3.96695 683.30267 0.00037 0.00000 0.00000 0.00000 + C 1.76424 -0.00360 1.79449 -0.01990 0.04234 -0.01592 -314.54960 -329.95296 663.52896 0.00476 0.00000 0.00000 0.00000 + C 2.62415 0.94366 2.68652 0.04583 -0.05268 -0.01733 -523.17524 2.06167 819.18249 -0.00715 0.00000 0.00000 0.00000 + C 1.74527 1.78155 3.57384 -0.01269 0.03684 -0.03497 -341.73890 216.84743 -469.21519 0.00316 0.00000 0.00000 0.00000 + C 2.57918 2.72073 4.39717 0.05818 -0.03162 0.04260 -533.65520 -74.28991 49.63543 -0.00691 0.00000 0.00000 0.00000 + C 1.81026 1.77397 0.01875 0.01907 0.00324 0.01691 -1029.52129 176.11392 -783.22524 0.00457 0.00000 0.00000 0.00000 + C 2.76769 2.66025 0.89626 -0.03698 0.01655 0.00344 -187.02447 -101.34164 -105.19873 -0.00613 0.00000 0.00000 0.00000 + C 1.77664 3.55123 1.81743 0.02698 -0.01387 -0.03239 679.13337 619.33424 -54.62935 -0.00132 0.00000 0.00000 0.00000 + C 2.65981 4.42952 2.69764 0.00875 -0.00783 -0.00568 349.22195 -789.71390 200.99832 0.00964 0.00000 0.00000 0.00000 + C 3.61740 1.75317 1.79848 -0.01711 0.02571 -0.01268 -74.99070 102.73160 -155.75441 0.00051 0.00000 0.00000 0.00000 + C 4.51097 2.62839 2.67577 -0.02027 0.00922 0.01165 1082.01302 -50.96881 -402.25324 -0.00046 0.00000 0.00000 0.00000 + C 3.59678 -0.02769 0.00366 -0.01340 0.02429 -0.01393 900.22633 -176.43329 330.85530 -0.00445 0.00000 0.00000 0.00000 + C 4.49680 0.91593 0.88268 -0.02573 -0.06022 0.03728 435.42509 488.41613 220.10157 0.00299 0.00000 0.00000 0.00000 +16 +time= 628.000 (fs) Energy= -92.33744 (Hartree) Temperature= 271.229 (Given Temp.= 623.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03405 3.57287 3.50381 -0.03526 0.01036 0.04480 250.68240 -166.68575 -18.47016 0.00811 0.00000 0.00000 0.00000 + C 0.86249 4.48702 4.44205 0.00409 -0.02548 0.00292 -57.55532 -110.91821 -280.74649 -0.00073 0.00000 0.00000 0.00000 + C -0.08853 1.76980 1.75575 0.00321 0.01309 -0.00263 -887.84653 191.79689 -531.29399 -0.00799 0.00000 0.00000 0.00000 + C 0.83802 2.64272 2.65358 0.01222 0.01063 -0.02355 216.86553 38.29553 616.40194 0.00056 0.00000 0.00000 0.00000 + C 1.76040 -0.00506 1.80024 -0.01288 0.04473 -0.02132 -384.39032 -146.42011 575.42641 0.00538 0.00000 0.00000 0.00000 + C 2.62096 0.94154 2.69371 0.04847 -0.05048 -0.02393 -318.71193 -211.99241 719.88632 -0.00790 0.00000 0.00000 0.00000 + C 1.74146 1.78514 3.56789 -0.01056 0.03349 -0.02492 -381.36986 358.96843 -595.19620 0.00401 0.00000 0.00000 0.00000 + C 2.57639 2.71873 4.39938 0.05839 -0.02778 0.03923 -278.67776 -200.13073 220.68332 -0.00690 0.00000 0.00000 0.00000 + C 1.80110 1.77580 0.01187 0.03104 -0.00370 0.02253 -916.13214 183.14946 -687.51639 0.00501 0.00000 0.00000 0.00000 + C 2.76438 2.65994 0.89538 -0.03605 0.01773 0.00047 -330.72133 -30.56959 -87.85545 -0.00613 0.00000 0.00000 0.00000 + C 1.78429 3.55664 1.81558 0.02265 -0.02079 -0.02788 765.06830 541.41072 -184.59259 -0.00073 0.00000 0.00000 0.00000 + C 2.66354 4.42158 2.69935 0.00692 0.00133 -0.00802 372.60120 -793.96975 170.62591 0.01065 0.00000 0.00000 0.00000 + C 3.61598 1.75521 1.79646 -0.01676 0.02332 -0.00914 -141.86134 203.59264 -202.13711 0.00008 0.00000 0.00000 0.00000 + C 4.52059 2.62828 2.67236 -0.03365 0.00953 0.01210 961.93257 -11.71957 -341.19481 0.00022 0.00000 0.00000 0.00000 + C 3.60492 -0.02841 0.00628 -0.01516 0.02132 -0.01220 814.38239 -71.57424 262.41381 -0.00601 0.00000 0.00000 0.00000 + C 4.49996 0.91820 0.88631 -0.02648 -0.05743 0.03262 315.73414 226.76669 363.56548 0.00236 0.00000 0.00000 0.00000 +16 +time= 629.000 (fs) Energy= -92.33732 (Hartree) Temperature= 245.905 (Given Temp.= 623.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03504 3.57168 3.50545 -0.03551 0.00891 0.04658 98.94659 -118.99393 164.00889 0.00869 0.00000 0.00000 0.00000 + C 0.86210 4.48491 4.43945 -0.00095 -0.02070 0.00427 -39.04236 -210.77367 -259.82954 -0.00106 0.00000 0.00000 0.00000 + C -0.09698 1.77219 1.75050 0.01102 0.00764 0.00413 -845.32615 238.68268 -524.57543 -0.00920 0.00000 0.00000 0.00000 + C 0.84061 2.64352 2.65858 0.00869 0.01341 -0.03455 259.28427 80.29210 499.87837 0.00083 0.00000 0.00000 0.00000 + C 1.75616 -0.00466 1.80493 -0.00484 0.04418 -0.02575 -423.99954 40.34837 469.30884 0.00579 0.00000 0.00000 0.00000 + C 2.61985 0.93744 2.69970 0.04809 -0.04491 -0.02920 -111.08680 -410.14768 598.38534 -0.00837 0.00000 0.00000 0.00000 + C 1.73734 1.78997 3.56112 -0.00692 0.02679 -0.01350 -411.67671 483.20372 -676.98142 0.00442 0.00000 0.00000 0.00000 + C 2.57607 2.71567 4.40310 0.05582 -0.02219 0.03398 -32.03599 -306.37682 372.58145 -0.00635 0.00000 0.00000 0.00000 + C 1.79350 1.77742 0.00614 0.04052 -0.01049 0.02703 -759.50723 162.02441 -573.33763 0.00499 0.00000 0.00000 0.00000 + C 2.75972 2.66037 0.89455 -0.03415 0.01816 -0.00218 -466.33498 42.55777 -83.29774 -0.00601 0.00000 0.00000 0.00000 + C 1.79261 3.56103 1.81266 0.01726 -0.02697 -0.02259 831.65105 438.91761 -292.07198 -0.00010 0.00000 0.00000 0.00000 + C 2.66742 4.41396 2.70067 0.00512 0.01049 -0.01030 388.27411 -762.10847 132.05017 0.01137 0.00000 0.00000 0.00000 + C 3.61393 1.75813 1.79413 -0.01582 0.01922 -0.00501 -205.33254 291.66060 -232.84963 -0.00024 0.00000 0.00000 0.00000 + C 4.52852 2.62855 2.66955 -0.04539 0.01065 0.01191 793.06659 27.44912 -280.90490 0.00097 0.00000 0.00000 0.00000 + C 3.61218 -0.02823 0.00832 -0.01647 0.01696 -0.00939 725.61084 17.51733 203.81521 -0.00736 0.00000 0.00000 0.00000 + C 4.50193 0.91806 0.89115 -0.02618 -0.05113 0.02550 197.50886 -14.25312 483.81998 0.00165 0.00000 0.00000 0.00000 +16 +time= 630.000 (fs) Energy= -92.33800 (Hartree) Temperature= 234.636 (Given Temp.= 623.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03455 3.57089 3.50893 -0.03411 0.00641 0.04559 -48.73315 -79.00202 348.17250 0.00905 0.00000 0.00000 0.00000 + C 0.86168 4.48203 4.43710 -0.00544 -0.01501 0.00574 -41.74308 -288.35488 -234.47839 -0.00139 0.00000 0.00000 0.00000 + C -0.10472 1.77481 1.74559 0.01936 0.00173 0.01070 -773.90327 262.23230 -491.45378 -0.01007 0.00000 0.00000 0.00000 + C 0.84348 2.64485 2.66201 0.00462 0.01646 -0.04294 286.39796 132.33512 343.26944 0.00113 0.00000 0.00000 0.00000 + C 1.75186 -0.00247 1.80843 0.00359 0.04080 -0.02895 -430.40526 218.86925 349.47310 0.00588 0.00000 0.00000 0.00000 + C 2.62073 0.93164 2.70430 0.04493 -0.03637 -0.03290 88.05464 -579.99277 460.45430 -0.00852 0.00000 0.00000 0.00000 + C 1.73307 1.79574 3.55401 -0.00176 0.01740 -0.00160 -426.94913 576.98668 -710.80595 0.00440 0.00000 0.00000 0.00000 + C 2.57803 2.71180 4.40809 0.05066 -0.01519 0.02713 196.06887 -387.00337 498.88991 -0.00531 0.00000 0.00000 0.00000 + C 1.78780 1.77856 0.00168 0.04691 -0.01646 0.02999 -570.72812 114.22133 -445.50088 0.00458 0.00000 0.00000 0.00000 + C 2.75381 2.66152 0.89365 -0.03113 0.01755 -0.00430 -590.67173 115.10278 -89.79247 -0.00582 0.00000 0.00000 0.00000 + C 1.80137 3.56418 1.80891 0.01082 -0.03194 -0.01687 875.57849 315.33378 -375.02350 0.00053 0.00000 0.00000 0.00000 + C 2.67139 4.40701 2.70153 0.00347 0.01902 -0.01226 396.77598 -695.39308 85.72965 0.01169 0.00000 0.00000 0.00000 + C 3.61130 1.76173 1.79167 -0.01449 0.01377 -0.00064 -263.32636 360.68313 -246.13220 -0.00049 0.00000 0.00000 0.00000 + C 4.53435 2.62925 2.66731 -0.05458 0.01230 0.01132 583.27945 69.90352 -223.82896 0.00173 0.00000 0.00000 0.00000 + C 3.61853 -0.02737 0.00991 -0.01744 0.01164 -0.00590 635.62665 85.96670 158.93127 -0.00839 0.00000 0.00000 0.00000 + C 4.50278 0.91584 0.89687 -0.02498 -0.04214 0.01663 84.67805 -221.88847 572.09595 0.00100 0.00000 0.00000 0.00000 +16 +time= 631.000 (fs) Energy= -92.33926 (Hartree) Temperature= 233.780 (Given Temp.= 622.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03269 3.57039 3.51416 -0.03133 0.00324 0.04177 -186.31466 -50.51925 523.34350 0.00917 0.00000 0.00000 0.00000 + C 0.86105 4.47862 4.43506 -0.00895 -0.00881 0.00730 -62.77059 -340.89698 -204.32920 -0.00169 0.00000 0.00000 0.00000 + C -0.11144 1.77743 1.74126 0.02783 -0.00415 0.01690 -672.15768 261.48287 -433.44842 -0.01056 0.00000 0.00000 0.00000 + C 0.84644 2.64680 2.66359 0.00026 0.01938 -0.04831 296.57929 195.44004 157.96238 0.00142 0.00000 0.00000 0.00000 + C 1.74783 0.00131 1.81064 0.01160 0.03501 -0.03067 -403.09441 378.56562 220.99590 0.00561 0.00000 0.00000 0.00000 + C 2.62342 0.92453 2.70743 0.03941 -0.02550 -0.03491 268.35217 -710.89595 312.56825 -0.00834 0.00000 0.00000 0.00000 + C 1.72886 1.80204 3.54704 0.00466 0.00626 0.00981 -421.52976 630.70488 -696.37256 0.00405 0.00000 0.00000 0.00000 + C 2.58200 2.70742 4.41404 0.04329 -0.00725 0.01892 396.47577 -437.35650 594.35968 -0.00384 0.00000 0.00000 0.00000 + C 1.78417 1.77900 -0.00142 0.04974 -0.02103 0.03103 -362.81843 43.79970 -310.29330 0.00380 0.00000 0.00000 0.00000 + C 2.74681 2.66335 0.89260 -0.02707 0.01572 -0.00573 -700.02812 183.16104 -104.83476 -0.00553 0.00000 0.00000 0.00000 + C 1.81030 3.56594 1.80458 0.00356 -0.03527 -0.01104 893.50086 175.87342 -432.79210 0.00105 0.00000 0.00000 0.00000 + C 2.67538 4.40103 2.70186 0.00219 0.02630 -0.01360 399.01395 -597.22478 33.06342 0.01164 0.00000 0.00000 0.00000 + C 3.60815 1.76579 1.78925 -0.01290 0.00753 0.00370 -314.61569 406.03937 -241.60619 -0.00069 0.00000 0.00000 0.00000 + C 4.53779 2.63043 2.66560 -0.06060 0.01410 0.01052 343.50808 117.91909 -171.24848 0.00242 0.00000 0.00000 0.00000 + C 3.62399 -0.02607 0.01121 -0.01823 0.00585 -0.00207 545.58698 130.82641 130.00234 -0.00901 0.00000 0.00000 0.00000 + C 4.50258 0.91197 0.90310 -0.02308 -0.03142 0.00697 -19.68776 -386.91899 622.62954 0.00050 0.00000 0.00000 0.00000 +16 +time= 632.000 (fs) Energy= -92.34081 (Hartree) Temperature= 239.321 (Given Temp.= 622.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02960 3.57003 3.52095 -0.02747 -0.00018 0.03529 -308.93684 -35.89732 678.84923 0.00907 0.00000 0.00000 0.00000 + C 0.86007 4.47495 4.43337 -0.01117 -0.00257 0.00897 -97.60682 -367.27024 -169.02042 -0.00195 0.00000 0.00000 0.00000 + C -0.11684 1.77980 1.73773 0.03602 -0.00955 0.02239 -540.03418 237.26304 -352.57979 -0.01065 0.00000 0.00000 0.00000 + C 0.84933 2.64949 2.66316 -0.00391 0.02157 -0.05036 289.24916 269.00974 -43.54758 0.00161 0.00000 0.00000 0.00000 + C 1.74438 0.00642 1.81153 0.01861 0.02719 -0.03093 -344.65577 510.73988 89.62069 0.00504 0.00000 0.00000 0.00000 + C 2.62763 0.91658 2.70904 0.03213 -0.01313 -0.03527 421.44004 -794.98272 161.37440 -0.00782 0.00000 0.00000 0.00000 + C 1.72495 1.80843 3.54067 0.01162 -0.00540 0.01982 -390.86424 638.62622 -637.06464 0.00350 0.00000 0.00000 0.00000 + C 2.58762 2.70287 4.42058 0.03421 0.00110 0.00989 561.78406 -454.68914 654.75562 -0.00210 0.00000 0.00000 0.00000 + C 1.78267 1.77857 -0.00317 0.04901 -0.02377 0.02997 -150.00133 -43.15168 -175.29183 0.00272 0.00000 0.00000 0.00000 + C 2.73890 2.66577 0.89135 -0.02191 0.01247 -0.00631 -790.92271 242.13184 -125.42743 -0.00511 0.00000 0.00000 0.00000 + C 1.81913 3.56621 1.79992 -0.00433 -0.03663 -0.00534 882.95949 27.19821 -465.87575 0.00137 0.00000 0.00000 0.00000 + C 2.67934 4.39630 2.70162 0.00134 0.03194 -0.01419 396.72490 -473.31886 -23.44762 0.01122 0.00000 0.00000 0.00000 + C 3.60456 1.77005 1.78705 -0.01118 0.00099 0.00767 -358.52867 425.40037 -219.93183 -0.00090 0.00000 0.00000 0.00000 + C 4.53866 2.63215 2.66436 -0.06300 0.01566 0.00978 86.75278 172.10803 -123.70688 0.00301 0.00000 0.00000 0.00000 + C 3.62855 -0.02456 0.01239 -0.01899 0.00009 0.00169 455.95406 151.01744 117.78552 -0.00920 0.00000 0.00000 0.00000 + C 4.50145 0.90693 0.90943 -0.02054 -0.01991 -0.00267 -113.31395 -504.18482 633.50831 0.00019 0.00000 0.00000 0.00000 +16 +time= 633.000 (fs) Energy= -92.34244 (Hartree) Temperature= 247.711 (Given Temp.= 622.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02547 3.56967 3.52900 -0.02291 -0.00344 0.02651 -413.04761 -35.64895 805.01540 0.00875 0.00000 0.00000 0.00000 + C 0.85867 4.47127 4.43209 -0.01193 0.00329 0.01073 -140.74091 -368.12191 -128.09258 -0.00216 0.00000 0.00000 0.00000 + C -0.12063 1.78172 1.73521 0.04345 -0.01393 0.02688 -379.04005 192.12652 -252.11093 -0.01033 0.00000 0.00000 0.00000 + C 0.85199 2.65299 2.66068 -0.00742 0.02239 -0.04902 265.61527 350.00999 -248.01174 0.00156 0.00000 0.00000 0.00000 + C 1.74178 0.01251 1.81114 0.02412 0.01802 -0.02971 -259.80232 608.35669 -39.02238 0.00428 0.00000 0.00000 0.00000 + C 2.63305 0.90831 2.70917 0.02372 -0.00024 -0.03396 541.41303 -827.72831 13.13411 -0.00700 0.00000 0.00000 0.00000 + C 1.72161 1.81443 3.53528 0.01844 -0.01643 0.02768 -333.34859 599.91291 -539.64879 0.00290 0.00000 0.00000 0.00000 + C 2.59448 2.69849 4.42736 0.02410 0.00914 0.00057 686.58312 -438.28852 677.88445 -0.00022 0.00000 0.00000 0.00000 + C 1.78321 1.77718 -0.00366 0.04480 -0.02442 0.02680 53.77932 -138.99943 -48.52812 0.00143 0.00000 0.00000 0.00000 + C 2.73030 2.66864 0.88987 -0.01588 0.00787 -0.00598 -859.76357 286.73004 -148.01015 -0.00455 0.00000 0.00000 0.00000 + C 1.82755 3.56498 1.79517 -0.01271 -0.03565 -0.00006 842.10005 -122.93372 -475.58961 0.00144 0.00000 0.00000 0.00000 + C 2.68326 4.39300 2.70081 0.00096 0.03551 -0.01390 391.71168 -330.58338 -80.83370 0.01048 0.00000 0.00000 0.00000 + C 3.60062 1.77423 1.78522 -0.00945 -0.00529 0.01099 -394.88031 418.34476 -182.98412 -0.00112 0.00000 0.00000 0.00000 + C 4.53693 2.63446 2.66356 -0.06166 0.01665 0.00924 -172.71064 231.55723 -80.66898 0.00348 0.00000 0.00000 0.00000 + C 3.63221 -0.02308 0.01360 -0.01982 -0.00508 0.00507 366.42703 147.47977 121.52723 -0.00900 0.00000 0.00000 0.00000 + C 4.49950 0.90121 0.91549 -0.01743 -0.00855 -0.01155 -194.29550 -572.21370 605.93991 0.00007 0.00000 0.00000 0.00000 +16 +time= 634.000 (fs) Energy= -92.34400 (Hartree) Temperature= 256.440 (Given Temp.= 621.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02050 3.56918 3.53794 -0.01800 -0.00596 0.01597 -496.62184 -48.77528 893.59048 0.00823 0.00000 0.00000 0.00000 + C 0.85681 4.46781 4.43128 -0.01121 0.00839 0.01247 -186.12991 -345.65425 -81.22640 -0.00231 0.00000 0.00000 0.00000 + C -0.12255 1.78303 1.73385 0.04969 -0.01693 0.03005 -192.42821 130.58997 -136.23830 -0.00962 0.00000 0.00000 0.00000 + C 0.85428 2.65732 2.65626 -0.00981 0.02142 -0.04431 228.74365 432.95783 -442.22795 0.00110 0.00000 0.00000 0.00000 + C 1.74023 0.01918 1.80955 0.02776 0.00822 -0.02716 -155.04422 667.14864 -159.48480 0.00344 0.00000 0.00000 0.00000 + C 2.63930 0.90022 2.70791 0.01486 0.01227 -0.03122 624.97619 -808.46467 -125.97715 -0.00592 0.00000 0.00000 0.00000 + C 1.71911 1.81961 3.53114 0.02431 -0.02584 0.03283 -250.01713 518.21023 -413.53303 0.00241 0.00000 0.00000 0.00000 + C 2.60216 2.69459 4.43400 0.01371 0.01612 -0.00837 768.15560 -390.23673 663.61723 0.00158 0.00000 0.00000 0.00000 + C 1.78556 1.77482 -0.00304 0.03756 -0.02301 0.02176 235.35662 -235.29466 62.04873 0.00004 0.00000 0.00000 0.00000 + C 2.72126 2.67176 0.88818 -0.00910 0.00187 -0.00478 -903.74224 311.90814 -168.91122 -0.00384 0.00000 0.00000 0.00000 + C 1.83525 3.56233 1.79052 -0.02115 -0.03223 0.00460 769.55820 -265.47621 -464.29839 0.00132 0.00000 0.00000 0.00000 + C 2.68712 4.39122 2.69946 0.00099 0.03681 -0.01268 385.97412 -177.47437 -135.71653 0.00947 0.00000 0.00000 0.00000 + C 3.59638 1.77810 1.78388 -0.00781 -0.01088 0.01339 -423.95244 386.58697 -133.72436 -0.00137 0.00000 0.00000 0.00000 + C 4.53273 2.63740 2.66315 -0.05681 0.01678 0.00892 -420.40939 293.93442 -41.02062 0.00385 0.00000 0.00000 0.00000 + C 3.63498 -0.02185 0.01499 -0.02081 -0.00927 0.00768 276.43814 123.18101 139.17551 -0.00846 0.00000 0.00000 0.00000 + C 4.49690 0.89527 0.92093 -0.01384 0.00192 -0.01907 -260.85714 -593.14104 543.92680 0.00010 0.00000 0.00000 0.00000 +16 +time= 635.000 (fs) Energy= -92.34538 (Hartree) Temperature= 263.944 (Given Temp.= 621.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01491 3.56846 3.54732 -0.01306 -0.00753 0.00427 -559.03561 -71.96513 938.57676 0.00754 0.00000 0.00000 0.00000 + C 0.85453 4.46478 4.43099 -0.00899 0.01244 0.01406 -227.80269 -303.45158 -28.42353 -0.00234 0.00000 0.00000 0.00000 + C -0.12241 1.78361 1.73374 0.05424 -0.01811 0.03157 14.98018 58.52956 -10.35044 -0.00855 0.00000 0.00000 0.00000 + C 0.85611 2.66243 2.65012 -0.01080 0.01836 -0.03648 183.38737 510.78522 -613.33569 0.00016 0.00000 0.00000 0.00000 + C 1.73985 0.02603 1.80688 0.02936 -0.00153 -0.02358 -38.13637 685.68221 -266.89540 0.00257 0.00000 0.00000 0.00000 + C 2.64601 0.89282 2.70541 0.00601 0.02350 -0.02715 671.45232 -739.87148 -250.76983 -0.00465 0.00000 0.00000 0.00000 + C 1.71766 1.82362 3.52844 0.02868 -0.03281 0.03504 -145.05244 400.93660 -269.99209 0.00211 0.00000 0.00000 0.00000 + C 2.61023 2.69144 4.44014 0.00378 0.02139 -0.01621 806.68191 -315.41386 614.34182 0.00310 0.00000 0.00000 0.00000 + C 1.78940 1.77158 -0.00154 0.02789 -0.01971 0.01533 383.47941 -323.91799 149.56682 -0.00133 0.00000 0.00000 0.00000 + C 2.71206 2.67489 0.88634 -0.00197 -0.00515 -0.00277 -920.53048 312.54325 -184.63781 -0.00295 0.00000 0.00000 0.00000 + C 1.84190 3.55842 1.78617 -0.02932 -0.02640 0.00845 665.54707 -391.13018 -434.98133 0.00112 0.00000 0.00000 0.00000 + C 2.69093 4.39099 2.69761 0.00135 0.03582 -0.01054 381.17380 -22.91486 -184.47032 0.00819 0.00000 0.00000 0.00000 + C 3.59191 1.78143 1.78312 -0.00623 -0.01539 0.01482 -446.36250 333.44281 -75.99570 -0.00167 0.00000 0.00000 0.00000 + C 4.52629 2.64096 2.66311 -0.04892 0.01583 0.00873 -643.19721 355.92717 -3.64622 0.00414 0.00000 0.00000 0.00000 + C 3.63683 -0.02102 0.01667 -0.02198 -0.01207 0.00936 184.99692 82.58018 167.39743 -0.00766 0.00000 0.00000 0.00000 + C 4.49378 0.88956 0.92547 -0.00972 0.01089 -0.02487 -311.58168 -571.76192 453.61552 0.00023 0.00000 0.00000 0.00000 +16 +time= 636.000 (fs) Energy= -92.34652 (Hartree) Temperature= 269.276 (Given Temp.= 621.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00890 3.56745 3.55669 -0.00823 -0.00790 -0.00785 -600.79408 -101.13513 936.31523 0.00673 0.00000 0.00000 0.00000 + C 0.85193 4.46232 4.43129 -0.00549 0.01515 0.01533 -259.89101 -246.05448 29.70856 -0.00225 0.00000 0.00000 0.00000 + C -0.12004 1.78344 1.73493 0.05671 -0.01721 0.03123 236.49117 -16.66976 119.03483 -0.00716 0.00000 0.00000 0.00000 + C 0.85746 2.66818 2.64263 -0.01038 0.01333 -0.02609 135.27007 575.27887 -749.71328 -0.00119 0.00000 0.00000 0.00000 + C 1.74068 0.03269 1.80330 0.02889 -0.01049 -0.01931 82.70720 665.13827 -357.78077 0.00173 0.00000 0.00000 0.00000 + C 2.65283 0.88654 2.70184 -0.00228 0.03278 -0.02193 681.84617 -628.07718 -356.58772 -0.00326 0.00000 0.00000 0.00000 + C 1.71742 1.82621 3.52723 0.03115 -0.03698 0.03431 -24.74886 258.39006 -120.97368 0.00199 0.00000 0.00000 0.00000 + C 2.61828 2.68922 4.44549 -0.00498 0.02433 -0.02234 805.10931 -221.16770 535.10948 0.00420 0.00000 0.00000 0.00000 + C 1.79429 1.76761 0.00055 0.01660 -0.01491 0.00808 489.44345 -397.64493 209.14113 -0.00258 0.00000 0.00000 0.00000 + C 2.70297 2.67774 0.88441 0.00512 -0.01281 -0.00023 -909.34869 285.02907 -192.10794 -0.00191 0.00000 0.00000 0.00000 + C 1.84722 3.55351 1.78226 -0.03674 -0.01849 0.01129 531.52930 -490.78972 -391.27497 0.00089 0.00000 0.00000 0.00000 + C 2.69472 4.39223 2.69537 0.00181 0.03259 -0.00763 378.59845 124.24366 -223.74080 0.00667 0.00000 0.00000 0.00000 + C 3.58729 1.78407 1.78299 -0.00472 -0.01853 0.01511 -462.54800 263.58907 -13.78897 -0.00197 0.00000 0.00000 0.00000 + C 4.51800 2.64510 2.66343 -0.03861 0.01382 0.00854 -829.89570 413.35051 32.15112 0.00435 0.00000 0.00000 0.00000 + C 3.63774 -0.02071 0.01869 -0.02331 -0.01325 0.00998 91.12147 31.59742 202.17400 -0.00668 0.00000 0.00000 0.00000 + C 4.49033 0.88441 0.92889 -0.00524 0.01799 -0.02870 -344.89023 -515.07803 342.33378 0.00043 0.00000 0.00000 0.00000 +16 +time= 637.000 (fs) Energy= -92.34738 (Hartree) Temperature= 271.899 (Given Temp.= 620.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00267 3.56614 3.56555 -0.00375 -0.00703 -0.01963 -622.94306 -131.38391 886.10509 0.00581 0.00000 0.00000 0.00000 + C 0.84915 4.46052 4.43221 -0.00090 0.01641 0.01612 -277.42601 -179.11483 91.97486 -0.00202 0.00000 0.00000 0.00000 + C -0.11540 1.78258 1.73738 0.05683 -0.01421 0.02888 464.01782 -86.68416 244.66587 -0.00552 0.00000 0.00000 0.00000 + C 0.85836 2.67437 2.63421 -0.00872 0.00655 -0.01369 90.08061 618.88983 -841.97303 -0.00279 0.00000 0.00000 0.00000 + C 1.74267 0.03878 1.79900 0.02655 -0.01807 -0.01466 199.32592 609.45575 -429.88841 0.00097 0.00000 0.00000 0.00000 + C 2.65942 0.88173 2.69745 -0.00978 0.03959 -0.01580 659.25032 -481.55853 -439.42149 -0.00182 0.00000 0.00000 0.00000 + C 1.71845 1.82723 3.52745 0.03169 -0.03824 0.03098 103.19268 102.13614 21.89865 0.00199 0.00000 0.00000 0.00000 + C 2.62597 2.68805 4.44983 -0.01211 0.02467 -0.02634 769.07377 -117.11187 433.32399 0.00479 0.00000 0.00000 0.00000 + C 1.79977 1.76310 0.00293 0.00458 -0.00902 0.00065 547.86388 -450.86403 238.21846 -0.00361 0.00000 0.00000 0.00000 + C 2.69426 2.68001 0.88252 0.01170 -0.02061 0.00265 -870.85992 227.21578 -189.28678 -0.00077 0.00000 0.00000 0.00000 + C 1.85092 3.54794 1.77889 -0.04279 -0.00896 0.01307 370.72583 -556.83605 -337.42203 0.00065 0.00000 0.00000 0.00000 + C 2.69850 4.39479 2.69287 0.00220 0.02745 -0.00409 378.59582 255.40879 -250.61155 0.00500 0.00000 0.00000 0.00000 + C 3.58256 1.78589 1.78347 -0.00325 -0.02016 0.01436 -472.99904 182.74951 48.41130 -0.00225 0.00000 0.00000 0.00000 + C 4.50828 2.64972 2.66410 -0.02678 0.01077 0.00820 -971.99686 462.10327 66.55824 0.00450 0.00000 0.00000 0.00000 + C 3.63768 -0.02094 0.02108 -0.02466 -0.01269 0.00947 -6.14707 -23.09926 239.18320 -0.00562 0.00000 0.00000 0.00000 + C 4.48673 0.88009 0.93107 -0.00060 0.02304 -0.03061 -359.75469 -431.30643 218.26361 0.00068 0.00000 0.00000 0.00000 +16 +time= 638.000 (fs) Energy= -92.34793 (Hartree) Temperature= 271.466 (Given Temp.= 620.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00360 3.56456 3.57345 0.00038 -0.00502 -0.03039 -627.32191 -157.73185 790.10183 0.00479 0.00000 0.00000 0.00000 + C 0.84639 4.45944 4.43377 0.00440 0.01607 0.01623 -276.25530 -108.57915 156.49936 -0.00166 0.00000 0.00000 0.00000 + C -0.10851 1.78115 1.74097 0.05458 -0.00931 0.02471 688.62683 -143.24658 358.81091 -0.00368 0.00000 0.00000 0.00000 + C 0.85889 2.68072 2.62538 -0.00611 -0.00133 -0.00011 52.68554 634.91473 -883.06803 -0.00442 0.00000 0.00000 0.00000 + C 1.74571 0.04403 1.79418 0.02254 -0.02394 -0.00984 304.54095 524.74619 -482.22805 0.00034 0.00000 0.00000 0.00000 + C 2.66550 0.87862 2.69248 -0.01625 0.04360 -0.00909 607.44320 -310.67177 -496.27228 -0.00037 0.00000 0.00000 0.00000 + C 1.72076 1.82666 3.52894 0.03048 -0.03680 0.02554 231.15880 -56.24405 148.57137 0.00204 0.00000 0.00000 0.00000 + C 2.63303 2.68791 4.45300 -0.01730 0.02238 -0.02802 705.77496 -13.81023 317.82755 0.00484 0.00000 0.00000 0.00000 + C 1.80534 1.75830 0.00530 -0.00731 -0.00258 -0.00633 556.87693 -479.70683 236.77113 -0.00437 0.00000 0.00000 0.00000 + C 2.68618 2.68140 0.88077 0.01729 -0.02790 0.00560 -807.54573 138.85868 -174.98055 0.00046 0.00000 0.00000 0.00000 + C 1.85281 3.54211 1.77611 -0.04705 0.00144 0.01371 188.76544 -583.57064 -277.77128 0.00041 0.00000 0.00000 0.00000 + C 2.70231 4.39842 2.69024 0.00226 0.02077 -0.00015 380.85797 363.49457 -262.81863 0.00322 0.00000 0.00000 0.00000 + C 3.57778 1.78687 1.78454 -0.00163 -0.02021 0.01261 -477.98683 97.01575 106.52126 -0.00251 0.00000 0.00000 0.00000 + C 4.49763 2.65470 2.66509 -0.01415 0.00680 0.00758 -1064.56892 498.18365 99.09527 0.00457 0.00000 0.00000 0.00000 + C 3.63660 -0.02168 0.02382 -0.02580 -0.01045 0.00794 -107.14814 -74.54937 273.87294 -0.00459 0.00000 0.00000 0.00000 + C 4.48317 0.87680 0.93196 0.00384 0.02597 -0.03061 -355.90379 -329.10309 89.06721 0.00094 0.00000 0.00000 0.00000 +16 +time= 639.000 (fs) Energy= -92.34820 (Hartree) Temperature= 268.029 (Given Temp.= 620.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00976 3.56280 3.57998 0.00410 -0.00214 -0.03938 -615.74961 -175.65828 652.94439 0.00367 0.00000 0.00000 0.00000 + C 0.84385 4.45903 4.43598 0.01019 0.01428 0.01537 -253.80115 -40.79850 220.70861 -0.00118 0.00000 0.00000 0.00000 + C -0.09950 1.77936 1.74551 0.04998 -0.00302 0.01909 901.37336 -178.98883 454.53979 -0.00173 0.00000 0.00000 0.00000 + C 0.85916 2.68691 2.61668 -0.00299 -0.00969 0.01379 26.73093 619.40338 -869.18918 -0.00588 0.00000 0.00000 0.00000 + C 1.74964 0.04821 1.78903 0.01729 -0.02789 -0.00503 392.05266 418.26097 -514.67300 -0.00019 0.00000 0.00000 0.00000 + C 2.67081 0.87735 2.68723 -0.02160 0.04469 -0.00216 530.98713 -126.74442 -525.40441 0.00101 0.00000 0.00000 0.00000 + C 1.72428 1.82460 3.53145 0.02786 -0.03303 0.01874 352.39335 -206.14870 251.09540 0.00205 0.00000 0.00000 0.00000 + C 2.63926 2.68870 4.45498 -0.02048 0.01770 -0.02744 623.44496 78.31536 197.94873 0.00438 0.00000 0.00000 0.00000 + C 1.81052 1.75348 0.00737 -0.01834 0.00398 -0.01240 517.89027 -482.45614 207.16237 -0.00483 0.00000 0.00000 0.00000 + C 2.67894 2.68162 0.87928 0.02152 -0.03406 0.00840 -723.70437 22.34899 -149.03794 0.00170 0.00000 0.00000 0.00000 + C 1.85274 3.53643 1.77394 -0.04901 0.01195 0.01316 -7.26373 -568.15866 -216.92481 0.00021 0.00000 0.00000 0.00000 + C 2.70615 4.40285 2.68765 0.00174 0.01310 0.00390 383.98203 442.98563 -259.06819 0.00134 0.00000 0.00000 0.00000 + C 3.57301 1.78699 1.78610 0.00020 -0.01873 0.00999 -477.03251 12.71267 156.68795 -0.00271 0.00000 0.00000 0.00000 + C 4.48657 2.65988 2.66638 -0.00158 0.00217 0.00664 -1105.54567 518.18480 128.76894 0.00452 0.00000 0.00000 0.00000 + C 3.63449 -0.02285 0.02684 -0.02654 -0.00674 0.00547 -211.28641 -116.07854 302.19910 -0.00355 0.00000 0.00000 0.00000 + C 4.47983 0.87463 0.93159 0.00782 0.02687 -0.02894 -334.47124 -217.17972 -37.75773 0.00118 0.00000 0.00000 0.00000 +16 +time= 640.000 (fs) Energy= -92.34826 (Hartree) Temperature= 262.278 (Given Temp.= 619.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01566 3.56099 3.58480 0.00742 0.00122 -0.04607 -590.11014 -181.78323 482.08966 0.00244 0.00000 0.00000 0.00000 + C 0.84177 4.45922 4.43879 0.01600 0.01116 0.01346 -208.34851 18.52630 280.81467 -0.00060 0.00000 0.00000 0.00000 + C -0.08857 1.77747 1.75078 0.04336 0.00396 0.01256 1093.51887 -188.64909 526.57323 0.00021 0.00000 0.00000 0.00000 + C 0.85930 2.69262 2.60868 0.00022 -0.01770 0.02721 14.04912 570.84229 -799.86882 -0.00699 0.00000 0.00000 0.00000 + C 1.75421 0.05119 1.78376 0.01119 -0.02983 -0.00036 457.35583 297.90926 -527.68128 -0.00064 0.00000 0.00000 0.00000 + C 2.67515 0.87794 2.68196 -0.02581 0.04296 0.00455 434.62100 58.68301 -526.51067 0.00228 0.00000 0.00000 0.00000 + C 1.72890 1.82122 3.53469 0.02426 -0.02737 0.01120 461.64508 -338.60250 324.59426 0.00197 0.00000 0.00000 0.00000 + C 2.64457 2.69020 4.45581 -0.02178 0.01120 -0.02487 530.35145 149.98302 82.67559 0.00358 0.00000 0.00000 0.00000 + C 1.81487 1.74889 0.00891 -0.02781 0.01026 -0.01714 435.09547 -459.03564 153.49858 -0.00495 0.00000 0.00000 0.00000 + C 2.67269 2.68044 0.87816 0.02414 -0.03839 0.01082 -624.98820 -117.62677 -112.20935 0.00284 0.00000 0.00000 0.00000 + C 1.85066 3.53132 1.77234 -0.04839 0.02166 0.01149 -208.38098 -510.78362 -159.57411 0.00012 0.00000 0.00000 0.00000 + C 2.71001 4.40776 2.68526 0.00059 0.00509 0.00771 385.56103 490.51842 -239.12593 -0.00059 0.00000 0.00000 0.00000 + C 3.56831 1.78635 1.78806 0.00231 -0.01591 0.00669 -469.39607 -64.22756 195.63754 -0.00280 0.00000 0.00000 0.00000 + C 4.47561 2.66508 2.66792 0.01016 -0.00285 0.00545 -1096.17343 519.78473 154.37822 0.00432 0.00000 0.00000 0.00000 + C 3.63132 -0.02426 0.03005 -0.02658 -0.00183 0.00222 -317.21646 -141.92635 320.52072 -0.00251 0.00000 0.00000 0.00000 + C 4.47685 0.87359 0.93003 0.01097 0.02598 -0.02580 -297.58405 -103.61227 -155.81230 0.00133 0.00000 0.00000 0.00000 +16 +time= 641.000 (fs) Energy= -92.34826 (Hartree) Temperature= 255.747 (Given Temp.= 619.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02118 3.55924 3.58767 0.01022 0.00463 -0.04999 -552.20355 -174.36799 286.92435 0.00110 0.00000 0.00000 0.00000 + C 0.84037 4.45986 4.44212 0.02146 0.00709 0.01044 -140.05119 64.25368 332.76416 -0.00003 0.00000 0.00000 0.00000 + C -0.07599 1.77577 1.75650 0.03518 0.01095 0.00576 1257.71045 -169.89406 571.68475 0.00206 0.00000 0.00000 0.00000 + C 0.85945 2.69753 2.60191 0.00325 -0.02468 0.03943 14.72761 490.97576 -677.68299 -0.00764 0.00000 0.00000 0.00000 + C 1.75918 0.05291 1.77854 0.00464 -0.02987 0.00405 497.44255 171.68603 -522.21091 -0.00098 0.00000 0.00000 0.00000 + C 2.67838 0.88029 2.67696 -0.02877 0.03858 0.01063 322.99176 234.53894 -500.89537 0.00342 0.00000 0.00000 0.00000 + C 1.73445 1.81675 3.53836 0.01996 -0.02044 0.00354 555.39343 -446.65044 366.72548 0.00176 0.00000 0.00000 0.00000 + C 2.64891 2.69214 4.45561 -0.02141 0.00358 -0.02073 434.08683 194.18720 -20.31222 0.00258 0.00000 0.00000 0.00000 + C 1.81802 1.74478 0.00972 -0.03526 0.01583 -0.02037 315.23282 -410.96170 81.35112 -0.00470 0.00000 0.00000 0.00000 + C 2.66752 2.67771 0.87750 0.02505 -0.04045 0.01263 -517.92322 -273.73728 -66.08751 0.00375 0.00000 0.00000 0.00000 + C 1.84661 3.52717 1.77124 -0.04516 0.02985 0.00888 -404.60389 -415.19197 -110.11764 0.00017 0.00000 0.00000 0.00000 + C 2.71384 4.41281 2.68322 -0.00136 -0.00262 0.01103 383.01040 505.29662 -204.20400 -0.00247 0.00000 0.00000 0.00000 + C 3.56377 1.78506 1.79027 0.00475 -0.01199 0.00293 -453.98518 -128.67416 220.87034 -0.00282 0.00000 0.00000 0.00000 + C 4.46521 2.67009 2.66967 0.02046 -0.00789 0.00405 -1040.57162 501.56329 175.03221 0.00391 0.00000 0.00000 0.00000 + C 3.62709 -0.02574 0.03330 -0.02580 0.00382 -0.00164 -422.45920 -147.53961 325.77139 -0.00150 0.00000 0.00000 0.00000 + C 4.47437 0.87364 0.92743 0.01298 0.02348 -0.02145 -248.79798 4.51567 -259.61315 0.00138 0.00000 0.00000 0.00000 +16 +time= 642.000 (fs) Energy= -92.34839 (Hartree) Temperature= 250.625 (Given Temp.= 619.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02622 3.55771 3.58845 0.01256 0.00761 -0.05098 -504.17224 -153.36622 78.42728 -0.00032 0.00000 0.00000 0.00000 + C 0.83987 4.46079 4.44584 0.02622 0.00237 0.00627 -50.32797 92.73503 372.25280 0.00047 0.00000 0.00000 0.00000 + C -0.06210 1.77454 1.76239 0.02579 0.01704 -0.00069 1388.48799 -122.95814 589.29096 0.00373 0.00000 0.00000 0.00000 + C 0.85973 2.70137 2.59683 0.00596 -0.02998 0.04974 27.88550 384.13850 -507.91363 -0.00772 0.00000 0.00000 0.00000 + C 1.76429 0.05338 1.77354 -0.00191 -0.02835 0.00818 510.98860 47.02133 -499.60071 -0.00121 0.00000 0.00000 0.00000 + C 2.68039 0.88419 2.67244 -0.03040 0.03192 0.01565 201.11449 390.61004 -451.46189 0.00438 0.00000 0.00000 0.00000 + C 1.74077 1.81149 3.54214 0.01528 -0.01264 -0.00357 631.31551 -525.73766 377.47322 0.00143 0.00000 0.00000 0.00000 + C 2.65232 2.69421 4.45456 -0.01962 -0.00437 -0.01556 341.24029 206.81731 -105.13607 0.00154 0.00000 0.00000 0.00000 + C 1.81969 1.74136 0.00969 -0.04034 0.02034 -0.02199 166.73804 -341.34021 -3.08202 -0.00406 0.00000 0.00000 0.00000 + C 2.66342 2.67334 0.87737 0.02427 -0.03987 0.01365 -409.26802 -437.03920 -13.21424 0.00436 0.00000 0.00000 0.00000 + C 1.84075 3.52429 1.77052 -0.03944 0.03589 0.00567 -585.90221 -287.84840 -72.19781 0.00034 0.00000 0.00000 0.00000 + C 2.71757 4.41770 2.68165 -0.00406 -0.00941 0.01342 373.15494 488.98995 -156.39272 -0.00424 0.00000 0.00000 0.00000 + C 3.55948 1.78330 1.79257 0.00754 -0.00726 -0.00102 -429.50017 -176.51235 230.71585 -0.00272 0.00000 0.00000 0.00000 + C 4.45576 2.67473 2.67157 0.02885 -0.01266 0.00253 -945.06735 463.64138 189.95391 0.00326 0.00000 0.00000 0.00000 + C 3.62185 -0.02704 0.03646 -0.02399 0.00970 -0.00581 -523.93619 -130.20059 315.64606 -0.00050 0.00000 0.00000 0.00000 + C 4.47244 0.87465 0.92398 0.01361 0.01975 -0.01633 -192.75122 101.04924 -344.76100 0.00128 0.00000 0.00000 0.00000 +16 +time= 643.000 (fs) Energy= -92.34879 (Hartree) Temperature= 249.201 (Given Temp.= 618.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03070 3.55650 3.58713 0.01431 0.00977 -0.04890 -447.90059 -120.63438 -131.87469 -0.00181 0.00000 0.00000 0.00000 + C 0.84045 4.46180 4.44979 0.02986 -0.00252 0.00114 57.95533 101.59078 394.84163 0.00096 0.00000 0.00000 0.00000 + C -0.04729 1.77402 1.76820 0.01560 0.02155 -0.00627 1481.71883 -51.71417 581.21895 0.00507 0.00000 0.00000 0.00000 + C 0.86025 2.70394 2.59385 0.00834 -0.03313 0.05766 52.08414 257.17791 -298.30048 -0.00710 0.00000 0.00000 0.00000 + C 1.76928 0.05267 1.76893 -0.00808 -0.02559 0.01200 498.33833 -70.10965 -461.10055 -0.00141 0.00000 0.00000 0.00000 + C 2.68113 0.88938 2.66861 -0.03075 0.02345 0.01928 74.07722 518.33500 -382.67320 0.00514 0.00000 0.00000 0.00000 + C 1.74765 1.80576 3.54573 0.01034 -0.00454 -0.00975 688.28116 -572.90242 359.48771 0.00095 0.00000 0.00000 0.00000 + C 2.65489 2.69608 4.45288 -0.01680 -0.01197 -0.00969 257.27058 186.89655 -167.97614 0.00056 0.00000 0.00000 0.00000 + C 1.81968 1.73882 0.00876 -0.04292 0.02361 -0.02197 -0.91645 -254.47893 -93.33700 -0.00309 0.00000 0.00000 0.00000 + C 2.66037 2.66737 0.87780 0.02197 -0.03652 0.01367 -305.69999 -597.08891 43.28855 0.00464 0.00000 0.00000 0.00000 + C 1.83332 3.52291 1.77004 -0.03168 0.03928 0.00232 -742.89242 -137.48926 -47.96438 0.00058 0.00000 0.00000 0.00000 + C 2.72110 4.42216 2.68066 -0.00747 -0.01474 0.01475 352.90275 445.71811 -99.48894 -0.00585 0.00000 0.00000 0.00000 + C 3.55553 1.78125 1.79482 0.01050 -0.00215 -0.00489 -394.57739 -204.76226 224.60221 -0.00250 0.00000 0.00000 0.00000 + C 4.44758 2.67880 2.67356 0.03506 -0.01677 0.00104 -817.69802 407.22079 198.81265 0.00237 0.00000 0.00000 0.00000 + C 3.61568 -0.02793 0.03935 -0.02110 0.01529 -0.01016 -617.89438 -89.11447 289.01859 0.00048 0.00000 0.00000 0.00000 + C 4.47109 0.87646 0.91990 0.01290 0.01513 -0.01069 -135.04911 181.35532 -408.55490 0.00102 0.00000 0.00000 0.00000 +16 +time= 644.000 (fs) Energy= -92.34956 (Hartree) Temperature= 253.118 (Given Temp.= 618.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03456 3.55571 3.58381 0.01552 0.01086 -0.04393 -385.62588 -79.52126 -332.19159 -0.00332 0.00000 0.00000 0.00000 + C 0.84225 4.46271 4.45375 0.03207 -0.00716 -0.00475 180.48854 90.42429 396.68394 0.00153 0.00000 0.00000 0.00000 + C -0.03194 1.77440 1.77371 0.00507 0.02396 -0.01067 1534.83919 37.40139 551.15817 0.00587 0.00000 0.00000 0.00000 + C 0.86111 2.70513 2.59326 0.01045 -0.03389 0.06275 86.02528 118.73175 -58.44555 -0.00580 0.00000 0.00000 0.00000 + C 1.77389 0.05092 1.76485 -0.01354 -0.02202 0.01541 461.31028 -175.02809 -408.07960 -0.00162 0.00000 0.00000 0.00000 + C 2.68060 0.89549 2.66561 -0.02967 0.01372 0.02122 -53.17010 610.98945 -300.25361 0.00571 0.00000 0.00000 0.00000 + C 1.75491 1.79989 3.54890 0.00523 0.00347 -0.01454 725.67443 -587.34168 316.73862 0.00029 0.00000 0.00000 0.00000 + C 2.65676 2.69744 4.45081 -0.01306 -0.01849 -0.00367 186.13519 136.15316 -206.52657 -0.00027 0.00000 0.00000 0.00000 + C 1.81790 1.73727 0.00693 -0.04289 0.02532 -0.02039 -177.73910 -155.35007 -183.00836 -0.00187 0.00000 0.00000 0.00000 + C 2.65824 2.65993 0.87879 0.01847 -0.03041 0.01256 -212.91620 -743.07770 99.39034 0.00461 0.00000 0.00000 0.00000 + C 1.82464 3.52317 1.76966 -0.02241 0.03982 -0.00072 -867.82554 25.28835 -37.91698 0.00084 0.00000 0.00000 0.00000 + C 2.72429 4.42597 2.68028 -0.01138 -0.01818 0.01464 319.48445 381.62356 -37.86631 -0.00719 0.00000 0.00000 0.00000 + C 3.55205 1.77913 1.79685 0.01354 0.00290 -0.00841 -348.38181 -212.13437 202.90202 -0.00214 0.00000 0.00000 0.00000 + C 4.44091 2.68215 2.67558 0.03894 -0.01996 -0.00040 -667.18848 335.05267 201.70826 0.00126 0.00000 0.00000 0.00000 + C 3.60867 -0.02819 0.04180 -0.01719 0.02004 -0.01434 -700.19156 -25.50587 245.11710 0.00145 0.00000 0.00000 0.00000 + C 4.47028 0.87889 0.91541 0.01085 0.01012 -0.00500 -80.91870 242.29441 -449.40988 0.00065 0.00000 0.00000 0.00000 +16 +time= 645.000 (fs) Energy= -92.35068 (Hartree) Temperature= 262.803 (Given Temp.= 618.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03775 3.55536 3.57870 0.01615 0.01067 -0.03642 -319.42283 -34.33449 -511.33572 -0.00477 0.00000 0.00000 0.00000 + C 0.84537 4.46331 4.45750 0.03255 -0.01108 -0.01102 311.64389 60.35530 374.88218 0.00217 0.00000 0.00000 0.00000 + C -0.01647 1.77576 1.77875 -0.00527 0.02404 -0.01366 1546.88303 135.93451 504.05892 0.00602 0.00000 0.00000 0.00000 + C 0.86239 2.70491 2.59527 0.01238 -0.03212 0.06473 128.60600 -21.68594 200.66691 -0.00399 0.00000 0.00000 0.00000 + C 1.77792 0.04828 1.76143 -0.01800 -0.01808 0.01835 402.82864 -264.83659 -342.11980 -0.00188 0.00000 0.00000 0.00000 + C 2.67885 0.90213 2.66350 -0.02714 0.00339 0.02132 -175.16073 664.00728 -210.96692 0.00606 0.00000 0.00000 0.00000 + C 1.76234 1.79419 3.55145 0.00009 0.01101 -0.01762 743.06025 -569.67680 255.02968 -0.00054 0.00000 0.00000 0.00000 + C 2.65807 2.69803 4.44861 -0.00871 -0.02347 0.00220 131.23741 59.10602 -220.38628 -0.00083 0.00000 0.00000 0.00000 + C 1.81436 1.73677 0.00427 -0.04031 0.02542 -0.01745 -353.53554 -50.07662 -265.96713 -0.00048 0.00000 0.00000 0.00000 + C 2.65688 2.65129 0.88030 0.01402 -0.02183 0.01022 -135.54556 -864.19242 150.63957 0.00431 0.00000 0.00000 0.00000 + C 1.81509 3.52506 1.76926 -0.01222 0.03751 -0.00292 -955.19591 189.29746 -40.62081 0.00109 0.00000 0.00000 0.00000 + C 2.72700 4.42902 2.68051 -0.01566 -0.01948 0.01304 270.72036 304.43553 22.76990 -0.00815 0.00000 0.00000 0.00000 + C 3.54914 1.77714 1.79852 0.01639 0.00749 -0.01125 -290.56597 -198.97855 167.10690 -0.00162 0.00000 0.00000 0.00000 + C 4.43588 2.68466 2.67756 0.04042 -0.02186 -0.00175 -502.78882 250.82212 198.94706 0.00004 0.00000 0.00000 0.00000 + C 3.60100 -0.02762 0.04365 -0.01243 0.02354 -0.01808 -767.02985 57.21539 184.64964 0.00240 0.00000 0.00000 0.00000 + C 4.46992 0.88171 0.91073 0.00763 0.00513 0.00032 -35.73437 282.60779 -467.35411 0.00018 0.00000 0.00000 0.00000 +16 +time= 646.000 (fs) Energy= -92.35201 (Hartree) Temperature= 277.131 (Given Temp.= 617.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04026 3.55546 3.57210 0.01628 0.00926 -0.02672 -251.45752 9.75080 -659.50355 -0.00605 0.00000 0.00000 0.00000 + C 0.84981 4.46345 4.46078 0.03110 -0.01397 -0.01727 444.69957 14.30168 327.88572 0.00279 0.00000 0.00000 0.00000 + C -0.00128 1.77810 1.78321 -0.01490 0.02173 -0.01540 1518.87222 234.49790 445.62974 0.00568 0.00000 0.00000 0.00000 + C 0.86418 2.70337 2.59994 0.01414 -0.02796 0.06338 179.19485 -154.20014 466.91437 -0.00190 0.00000 0.00000 0.00000 + C 1.78119 0.04489 1.75878 -0.02123 -0.01417 0.02073 326.94654 -338.42870 -265.00978 -0.00216 0.00000 0.00000 0.00000 + C 2.67599 0.90888 2.66228 -0.02318 -0.00692 0.01951 -286.39238 675.23072 -122.14091 0.00613 0.00000 0.00000 0.00000 + C 1.76974 1.78897 3.55326 -0.00503 0.01762 -0.01879 740.41773 -521.98517 181.30243 -0.00143 0.00000 0.00000 0.00000 + C 2.65902 2.69765 4.44650 -0.00399 -0.02650 0.00754 94.78460 -38.04014 -210.42655 -0.00119 0.00000 0.00000 0.00000 + C 1.80918 1.73732 0.00090 -0.03529 0.02384 -0.01327 -518.38044 54.96173 -336.87793 0.00100 0.00000 0.00000 0.00000 + C 2.65611 2.64178 0.88222 0.00898 -0.01122 0.00674 -77.13164 -950.80696 192.18531 0.00372 0.00000 0.00000 0.00000 + C 1.80507 3.52849 1.76873 -0.00173 0.03254 -0.00384 -1001.69625 343.21100 -52.51563 0.00137 0.00000 0.00000 0.00000 + C 2.72905 4.43125 2.68127 -0.02012 -0.01867 0.00989 205.04082 222.72927 76.47174 -0.00869 0.00000 0.00000 0.00000 + C 3.54693 1.77547 1.79972 0.01883 0.01115 -0.01320 -221.71975 -167.31541 120.02648 -0.00094 0.00000 0.00000 0.00000 + C 4.43254 2.68626 2.67947 0.03952 -0.02236 -0.00299 -333.93359 159.52449 190.92032 -0.00123 0.00000 0.00000 0.00000 + C 3.59285 -0.02608 0.04474 -0.00701 0.02527 -0.02107 -815.17597 154.01810 109.28520 0.00331 0.00000 0.00000 0.00000 + C 4.46988 0.88474 0.90609 0.00361 0.00060 0.00498 -4.06878 302.55084 -464.14695 -0.00041 0.00000 0.00000 0.00000 +16 +time= 647.000 (fs) Energy= -92.35328 (Hartree) Temperature= 293.326 (Given Temp.= 617.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04210 3.55594 3.56442 0.01594 0.00678 -0.01544 -183.60114 47.89644 -768.26263 -0.00706 0.00000 0.00000 0.00000 + C 0.85553 4.46302 4.46334 0.02755 -0.01557 -0.02303 572.05218 -43.47962 255.71190 0.00338 0.00000 0.00000 0.00000 + C 0.01326 1.78134 1.78702 -0.02346 0.01720 -0.01584 1453.59466 323.59539 380.88976 0.00499 0.00000 0.00000 0.00000 + C 0.86656 2.70068 2.60721 0.01563 -0.02175 0.05882 237.14177 -269.35094 727.43999 0.00027 0.00000 0.00000 0.00000 + C 1.78357 0.04093 1.75699 -0.02308 -0.01067 0.02239 238.48758 -396.16623 -178.80779 -0.00244 0.00000 0.00000 0.00000 + C 2.67217 0.91533 2.66187 -0.01783 -0.01663 0.01594 -381.39952 644.95618 -41.33317 0.00590 0.00000 0.00000 0.00000 + C 1.77692 1.78449 3.55429 -0.01008 0.02299 -0.01794 717.83993 -447.99186 103.19270 -0.00227 0.00000 0.00000 0.00000 + C 2.65980 2.69617 4.44471 0.00086 -0.02737 0.01218 78.09615 -147.44888 -178.81762 -0.00149 0.00000 0.00000 0.00000 + C 1.80255 1.73885 -0.00301 -0.02816 0.02063 -0.00817 -662.83609 153.21819 -390.92408 0.00251 0.00000 0.00000 0.00000 + C 2.65571 2.63184 0.88442 0.00367 0.00080 0.00230 -39.86227 -994.87881 219.49877 0.00289 0.00000 0.00000 0.00000 + C 1.79501 3.53326 1.76805 0.00852 0.02531 -0.00332 -1006.38713 476.69148 -68.29489 0.00169 0.00000 0.00000 0.00000 + C 2.73027 4.43270 2.68244 -0.02450 -0.01579 0.00529 121.46220 145.01532 117.04851 -0.00882 0.00000 0.00000 0.00000 + C 3.54549 1.77426 1.80037 0.02060 0.01359 -0.01412 -143.39810 -120.91940 65.14993 -0.00015 0.00000 0.00000 0.00000 + C 4.43084 2.68692 2.68125 0.03643 -0.02134 -0.00425 -169.90892 66.72756 178.05131 -0.00249 0.00000 0.00000 0.00000 + C 3.58443 -0.02350 0.04496 -0.00125 0.02502 -0.02297 -842.11916 257.91621 21.94670 0.00419 0.00000 0.00000 0.00000 + C 4.46999 0.88778 0.90167 -0.00088 -0.00305 0.00862 10.83786 304.21898 -442.48937 -0.00112 0.00000 0.00000 0.00000 +16 +time= 648.000 (fs) Energy= -92.35418 (Hartree) Temperature= 307.543 (Given Temp.= 617.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04328 3.55670 3.55610 0.01525 0.00352 -0.00324 -117.53082 75.84201 -831.51336 -0.00777 0.00000 0.00000 0.00000 + C 0.86239 4.46194 4.46494 0.02204 -0.01583 -0.02788 685.39413 -107.82103 160.18912 0.00399 0.00000 0.00000 0.00000 + C 0.02681 1.78528 1.79017 -0.03063 0.01081 -0.01530 1355.32138 394.32502 314.95128 0.00398 0.00000 0.00000 0.00000 + C 0.86957 2.69709 2.61691 0.01668 -0.01398 0.05103 301.54476 -359.01554 969.73285 0.00241 0.00000 0.00000 0.00000 + C 1.78500 0.03653 1.75613 -0.02343 -0.00784 0.02329 142.88965 -439.94066 -86.22444 -0.00270 0.00000 0.00000 0.00000 + C 2.66763 0.92108 2.66211 -0.01139 -0.02512 0.01094 -454.73490 575.61301 24.46221 0.00542 0.00000 0.00000 0.00000 + C 1.78368 1.78097 3.55458 -0.01489 0.02684 -0.01511 675.56441 -352.63300 28.84982 -0.00301 0.00000 0.00000 0.00000 + C 2.66061 2.69357 4.44343 0.00559 -0.02611 0.01587 81.57898 -260.45696 -128.43211 -0.00175 0.00000 0.00000 0.00000 + C 1.79477 1.74123 -0.00726 -0.01922 0.01605 -0.00245 -778.60261 238.28436 -424.44262 0.00396 0.00000 0.00000 0.00000 + C 2.65547 2.62193 0.88670 -0.00153 0.01346 -0.00276 -24.62870 -990.70323 228.66688 0.00193 0.00000 0.00000 0.00000 + C 1.78531 3.53907 1.76723 0.01804 0.01644 -0.00138 -970.26466 580.81204 -82.05304 0.00198 0.00000 0.00000 0.00000 + C 2.73047 4.43349 2.68383 -0.02857 -0.01115 -0.00047 20.10567 79.59152 138.69633 -0.00853 0.00000 0.00000 0.00000 + C 3.54491 1.77361 1.80044 0.02150 0.01464 -0.01400 -58.11989 -64.67431 6.61195 0.00070 0.00000 0.00000 0.00000 + C 4.43065 2.68671 2.68286 0.03140 -0.01878 -0.00558 -19.20293 -21.56889 160.22410 -0.00367 0.00000 0.00000 0.00000 + C 3.57597 -0.01989 0.04423 0.00465 0.02277 -0.02360 -846.51613 361.03348 -73.12024 0.00494 0.00000 0.00000 0.00000 + C 4.47006 0.89069 0.89760 -0.00545 -0.00564 0.01106 7.20167 291.31219 -406.59875 -0.00188 0.00000 0.00000 0.00000 +16 +time= 649.000 (fs) Energy= -92.35443 (Hartree) Temperature= 315.803 (Given Temp.= 616.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04382 3.55760 3.54765 0.01430 -0.00019 0.00928 -54.52464 90.43392 -845.49336 -0.00819 0.00000 0.00000 0.00000 + C 0.87016 4.46021 4.46539 0.01473 -0.01480 -0.03135 776.93085 -173.36395 44.88615 0.00461 0.00000 0.00000 0.00000 + C 0.03910 1.78967 1.79269 -0.03609 0.00317 -0.01394 1229.41478 439.23658 251.73221 0.00260 0.00000 0.00000 0.00000 + C 0.87328 2.69292 2.62872 0.01697 -0.00526 0.04052 370.71042 -417.05408 1181.24864 0.00442 0.00000 0.00000 0.00000 + C 1.78546 0.03180 1.75623 -0.02230 -0.00578 0.02328 46.07302 -472.63332 9.93678 -0.00289 0.00000 0.00000 0.00000 + C 2.66260 0.92580 2.66281 -0.00419 -0.03199 0.00490 -502.09995 472.05164 69.60265 0.00478 0.00000 0.00000 0.00000 + C 1.78982 1.77855 3.55424 -0.01925 0.02893 -0.01052 614.35467 -241.86889 -33.71843 -0.00367 0.00000 0.00000 0.00000 + C 2.66166 2.68988 4.44280 0.00989 -0.02281 0.01851 104.71934 -368.61691 -63.00411 -0.00196 0.00000 0.00000 0.00000 + C 1.78618 1.74428 -0.01161 -0.00897 0.01031 0.00349 -858.56130 304.76942 -434.91560 0.00527 0.00000 0.00000 0.00000 + C 2.65516 2.61257 0.88888 -0.00631 0.02597 -0.00799 -30.97754 -935.63038 217.25519 0.00098 0.00000 0.00000 0.00000 + C 1.77635 3.54556 1.76635 0.02650 0.00660 0.00175 -896.24458 649.12779 -87.93594 0.00211 0.00000 0.00000 0.00000 + C 2.72949 4.43383 2.68520 -0.03206 -0.00520 -0.00700 -98.05107 33.51140 136.73876 -0.00776 0.00000 0.00000 0.00000 + C 3.54522 1.77357 1.79992 0.02137 0.01428 -0.01296 30.73109 -4.17365 -51.40191 0.00147 0.00000 0.00000 0.00000 + C 4.43176 2.68572 2.68423 0.02477 -0.01487 -0.00697 110.63215 -99.27569 137.14676 -0.00470 0.00000 0.00000 0.00000 + C 3.56769 -0.01533 0.04252 0.01028 0.01862 -0.02282 -827.77465 455.37300 -170.88707 0.00546 0.00000 0.00000 0.00000 + C 4.46991 0.89337 0.89399 -0.00972 -0.00702 0.01225 -15.33260 268.11313 -361.19074 -0.00253 0.00000 0.00000 0.00000 +16 +time= 650.000 (fs) Energy= -92.35390 (Hartree) Temperature= 315.300 (Given Temp.= 616.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04378 3.55850 3.53956 0.01317 -0.00398 0.02136 4.55936 89.83416 -808.90022 -0.00831 0.00000 0.00000 0.00000 + C 0.87855 4.45786 4.46454 0.00606 -0.01275 -0.03317 839.49845 -234.97157 -84.90050 0.00524 0.00000 0.00000 0.00000 + C 0.04993 1.79421 1.79463 -0.03964 -0.00506 -0.01199 1082.57676 453.24861 194.44809 0.00095 0.00000 0.00000 0.00000 + C 0.87770 2.68852 2.64223 0.01622 0.00372 0.02773 441.72054 -439.68027 1351.22714 0.00613 0.00000 0.00000 0.00000 + C 1.78500 0.02683 1.75729 -0.01972 -0.00452 0.02228 -46.12311 -497.51311 106.20518 -0.00296 0.00000 0.00000 0.00000 + C 2.65740 0.92921 2.66371 0.00326 -0.03690 -0.00153 -520.45859 340.61218 89.92480 0.00404 0.00000 0.00000 0.00000 + C 1.79518 1.77732 3.55347 -0.02279 0.02906 -0.00456 535.94447 -122.59965 -77.42843 -0.00418 0.00000 0.00000 0.00000 + C 2.66312 2.68525 4.44293 0.01351 -0.01782 0.02010 145.89213 -463.76122 13.34972 -0.00213 0.00000 0.00000 0.00000 + C 1.77721 1.74776 -0.01582 0.00197 0.00395 0.00919 -897.41838 348.07455 -421.46193 0.00637 0.00000 0.00000 0.00000 + C 2.65458 2.60427 0.89072 -0.01029 0.03765 -0.01286 -57.11611 -830.05256 184.50673 0.00010 0.00000 0.00000 0.00000 + C 1.76846 3.55233 1.76554 0.03357 -0.00344 0.00563 -788.36043 677.78542 -80.97514 0.00207 0.00000 0.00000 0.00000 + C 2.72718 4.43395 2.68628 -0.03463 0.00147 -0.01378 -230.91334 12.08085 107.93194 -0.00658 0.00000 0.00000 0.00000 + C 3.54641 1.77412 1.79887 0.02013 0.01266 -0.01127 119.27601 54.94013 -105.25324 0.00209 0.00000 0.00000 0.00000 + C 4.43389 2.68411 2.68531 0.01687 -0.00982 -0.00847 213.38592 -161.00591 108.46167 -0.00550 0.00000 0.00000 0.00000 + C 3.55982 -0.01000 0.03986 0.01544 0.01287 -0.02067 -786.89374 533.39343 -265.78730 0.00568 0.00000 0.00000 0.00000 + C 4.46935 0.89577 0.89087 -0.01334 -0.00725 0.01232 -55.56995 239.61494 -311.34851 -0.00303 0.00000 0.00000 0.00000 +16 +time= 651.000 (fs) Energy= -92.35266 (Hartree) Temperature= 305.489 (Given Temp.= 616.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04318 3.55924 3.53233 0.01194 -0.00748 0.03231 59.18569 73.69414 -723.31945 -0.00807 0.00000 0.00000 0.00000 + C 0.88723 4.45497 4.46231 -0.00345 -0.00997 -0.03311 867.59828 -288.54724 -222.66506 0.00583 0.00000 0.00000 0.00000 + C 0.05915 1.79854 1.79608 -0.04119 -0.01314 -0.00958 922.24392 433.93535 145.39624 -0.00079 0.00000 0.00000 0.00000 + C 0.88280 2.68426 2.65694 0.01432 0.01222 0.01343 510.47862 -425.76784 1470.70894 0.00736 0.00000 0.00000 0.00000 + C 1.78372 0.02165 1.75928 -0.01593 -0.00391 0.02031 -127.90252 -517.92152 198.76173 -0.00287 0.00000 0.00000 0.00000 + C 2.65231 0.93110 2.66455 0.01041 -0.03966 -0.00767 -508.72400 188.99890 83.81629 0.00323 0.00000 0.00000 0.00000 + C 1.79961 1.77730 3.55250 -0.02522 0.02713 0.00229 443.46403 -2.63380 -96.67518 -0.00444 0.00000 0.00000 0.00000 + C 2.66514 2.67985 4.44390 0.01619 -0.01152 0.02063 202.39307 -539.15759 96.56978 -0.00228 0.00000 0.00000 0.00000 + C 1.76828 1.75142 -0.01967 0.01300 -0.00250 0.01424 -892.32656 365.70063 -384.96317 0.00719 0.00000 0.00000 0.00000 + C 2.65359 2.59750 0.89204 -0.01310 0.04777 -0.01687 -99.86814 -676.95999 131.81654 -0.00072 0.00000 0.00000 0.00000 + C 1.76194 3.55899 1.76496 0.03890 -0.01288 0.00968 -652.02279 665.93883 -58.03152 0.00192 0.00000 0.00000 0.00000 + C 2.72343 4.43413 2.68679 -0.03594 0.00825 -0.02026 -375.09440 18.26479 51.14055 -0.00505 0.00000 0.00000 0.00000 + C 3.54844 1.77519 1.79735 0.01773 0.01005 -0.00925 203.13424 107.61998 -152.36146 0.00255 0.00000 0.00000 0.00000 + C 4.43673 2.68208 2.68605 0.00827 -0.00413 -0.00996 284.04090 -202.21674 73.69035 -0.00600 0.00000 0.00000 0.00000 + C 3.55256 -0.00411 0.03634 0.01973 0.00609 -0.01733 -725.65139 588.60612 -352.38947 0.00553 0.00000 0.00000 0.00000 + C 4.46824 0.89787 0.88826 -0.01594 -0.00647 0.01146 -110.94897 210.44596 -261.49514 -0.00338 0.00000 0.00000 0.00000 +16 +time= 652.000 (fs) Energy= -92.35100 (Hartree) Temperature= 288.730 (Given Temp.= 615.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04209 3.55967 3.52640 0.01053 -0.01035 0.04141 109.04272 43.09991 -593.07684 -0.00745 0.00000 0.00000 0.00000 + C 0.89581 4.45166 4.45870 -0.01320 -0.00694 -0.03094 857.70576 -331.28206 -361.10752 0.00626 0.00000 0.00000 0.00000 + C 0.06671 1.80236 1.79715 -0.04094 -0.02046 -0.00697 756.17973 381.67585 106.34371 -0.00249 0.00000 0.00000 0.00000 + C 0.88852 2.68049 2.67228 0.01129 0.01964 -0.00157 572.45535 -377.19293 1533.61123 0.00806 0.00000 0.00000 0.00000 + C 1.78178 0.01628 1.76211 -0.01110 -0.00375 0.01727 -194.50642 -536.68862 283.83897 -0.00261 0.00000 0.00000 0.00000 + C 2.64763 0.93136 2.66507 0.01687 -0.04022 -0.01290 -468.02745 25.61258 52.34547 0.00238 0.00000 0.00000 0.00000 + C 1.80302 1.77840 3.55163 -0.02617 0.02318 0.00942 341.19717 109.85094 -87.75371 -0.00443 0.00000 0.00000 0.00000 + C 2.66785 2.67396 4.44572 0.01773 -0.00440 0.02016 270.60274 -589.55779 182.48919 -0.00232 0.00000 0.00000 0.00000 + C 1.75986 1.75499 -0.02295 0.02333 -0.00848 0.01817 -842.82743 357.18731 -327.93813 0.00766 0.00000 0.00000 0.00000 + C 2.65204 2.59268 0.89266 -0.01446 0.05573 -0.01956 -154.59645 -482.30814 62.47249 -0.00152 0.00000 0.00000 0.00000 + C 1.75700 3.56515 1.76478 0.04228 -0.02106 0.01332 -493.98025 615.90086 -18.28378 0.00170 0.00000 0.00000 0.00000 + C 2.71817 4.43466 2.68646 -0.03561 0.01453 -0.02580 -525.84298 52.57676 -32.67055 -0.00331 0.00000 0.00000 0.00000 + C 3.55122 1.77669 1.79543 0.01418 0.00684 -0.00729 277.69501 149.87201 -191.54445 0.00287 0.00000 0.00000 0.00000 + C 4.43993 2.67988 2.68638 -0.00051 0.00173 -0.01129 319.81800 -220.29579 32.70597 -0.00618 0.00000 0.00000 0.00000 + C 3.54609 0.00206 0.03208 0.02296 -0.00106 -0.01317 -647.42723 616.84026 -426.04935 0.00499 0.00000 0.00000 0.00000 + C 4.46647 0.89972 0.88611 -0.01730 -0.00506 0.01002 -177.48826 184.70883 -215.38269 -0.00361 0.00000 0.00000 0.00000 +16 +time= 653.000 (fs) Energy= -92.34934 (Hartree) Temperature= 269.799 (Given Temp.= 615.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04056 3.55967 3.52214 0.00900 -0.01234 0.04823 153.47395 0.46379 -425.25988 -0.00640 0.00000 0.00000 0.00000 + C 0.90389 4.44804 4.45378 -0.02253 -0.00400 -0.02672 808.62719 -362.20249 -491.91035 0.00641 0.00000 0.00000 0.00000 + C 0.07263 1.80535 1.79793 -0.03929 -0.02655 -0.00444 591.35710 299.35591 78.07559 -0.00410 0.00000 0.00000 0.00000 + C 0.89476 2.67751 2.68765 0.00722 0.02545 -0.01639 623.06383 -298.17472 1537.11704 0.00823 0.00000 0.00000 0.00000 + C 1.77936 0.01073 1.76569 -0.00563 -0.00383 0.01327 -241.80290 -555.72212 357.28659 -0.00222 0.00000 0.00000 0.00000 + C 2.64362 0.92995 2.66506 0.02208 -0.03866 -0.01656 -401.09905 -141.02421 -0.89246 0.00151 0.00000 0.00000 0.00000 + C 1.80537 1.78046 3.55113 -0.02540 0.01745 0.01617 234.93449 206.76218 -49.32248 -0.00411 0.00000 0.00000 0.00000 + C 2.67131 2.66784 4.44840 0.01804 0.00300 0.01878 345.95965 -611.65289 267.22333 -0.00219 0.00000 0.00000 0.00000 + C 1.75234 1.75823 -0.02550 0.03223 -0.01336 0.02058 -751.56077 324.38472 -254.77703 0.00776 0.00000 0.00000 0.00000 + C 2.64988 2.59014 0.89248 -0.01414 0.06115 -0.02062 -215.56237 -254.28102 -18.33999 -0.00232 0.00000 0.00000 0.00000 + C 1.75378 3.57048 1.76514 0.04341 -0.02735 0.01599 -321.79040 532.63269 36.77199 0.00139 0.00000 0.00000 0.00000 + C 2.71140 4.43579 2.68506 -0.03332 0.01975 -0.02981 -676.96453 113.23442 -139.98828 -0.00145 0.00000 0.00000 0.00000 + C 3.55460 1.77849 1.79320 0.00951 0.00340 -0.00568 338.35515 179.24686 -223.12765 0.00307 0.00000 0.00000 0.00000 + C 4.44313 2.67774 2.68624 -0.00888 0.00721 -0.01223 319.82787 -214.53647 -13.99402 -0.00605 0.00000 0.00000 0.00000 + C 3.54052 0.00822 0.02724 0.02487 -0.00800 -0.00874 -556.42047 616.53575 -483.55697 0.00412 0.00000 0.00000 0.00000 + C 4.46396 0.90137 0.88435 -0.01725 -0.00338 0.00831 -250.39876 164.97760 -175.30543 -0.00366 0.00000 0.00000 0.00000 +16 +time= 654.000 (fs) Energy= -92.34815 (Hartree) Temperature= 254.673 (Given Temp.= 615.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03864 3.55917 3.51986 0.00737 -0.01321 0.05225 192.12859 -50.74598 -228.56036 -0.00490 0.00000 0.00000 0.00000 + C 0.91111 4.44422 4.44772 -0.03077 -0.00160 -0.02046 721.78321 -381.77883 -606.94401 0.00617 0.00000 0.00000 0.00000 + C 0.07696 1.80727 1.79853 -0.03653 -0.03100 -0.00217 433.13699 191.60665 60.25181 -0.00551 0.00000 0.00000 0.00000 + C 0.90134 2.67556 2.70246 0.00231 0.02931 -0.03023 658.19993 -194.97134 1481.68433 0.00780 0.00000 0.00000 0.00000 + C 1.77669 0.00496 1.76984 0.00021 -0.00382 0.00835 -267.13424 -576.19334 415.27043 -0.00169 0.00000 0.00000 0.00000 + C 2.64049 0.92692 2.66436 0.02585 -0.03517 -0.01828 -312.72272 -302.67767 -69.68519 0.00063 0.00000 0.00000 0.00000 + C 1.80669 1.78327 3.55131 -0.02292 0.01027 0.02195 131.43623 280.92726 17.35928 -0.00340 0.00000 0.00000 0.00000 + C 2.67555 2.66180 4.45187 0.01715 0.01008 0.01659 423.71430 -604.21146 347.36680 -0.00193 0.00000 0.00000 0.00000 + C 1.74610 1.76095 -0.02721 0.03904 -0.01658 0.02121 -623.90752 271.61922 -171.48540 0.00750 0.00000 0.00000 0.00000 + C 2.64712 2.59011 0.89144 -0.01206 0.06366 -0.01983 -276.03350 -2.47723 -104.13255 -0.00311 0.00000 0.00000 0.00000 + C 1.75234 3.57471 1.76618 0.04207 -0.03143 0.01725 -144.21690 423.47496 103.40557 0.00106 0.00000 0.00000 0.00000 + C 2.70319 4.43775 2.68241 -0.02889 0.02331 -0.03177 -820.84848 196.18303 -264.93113 0.00037 0.00000 0.00000 0.00000 + C 3.55841 1.78043 1.79072 0.00387 0.00008 -0.00463 380.63654 194.85634 -248.56701 0.00316 0.00000 0.00000 0.00000 + C 4.44598 2.67587 2.68559 -0.01632 0.01173 -0.01246 285.60782 -186.34080 -64.90526 -0.00566 0.00000 0.00000 0.00000 + C 3.53595 0.01411 0.02201 0.02536 -0.01406 -0.00436 -457.72272 588.41308 -523.84809 0.00303 0.00000 0.00000 0.00000 + C 4.46072 0.90289 0.88293 -0.01574 -0.00179 0.00665 -324.05754 152.31613 -142.27923 -0.00352 0.00000 0.00000 0.00000 +16 +time= 655.000 (fs) Energy= -92.34774 (Hartree) Temperature= 248.690 (Given Temp.= 614.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03639 3.55810 3.51972 0.00562 -0.01281 0.05325 224.65464 -106.09395 -13.73542 -0.00297 0.00000 0.00000 0.00000 + C 0.91712 4.44030 4.44074 -0.03740 0.00011 -0.01242 601.13041 -392.19152 -698.01477 0.00551 0.00000 0.00000 0.00000 + C 0.07981 1.80792 1.79905 -0.03307 -0.03357 -0.00045 285.66400 64.75605 51.81739 -0.00661 0.00000 0.00000 0.00000 + C 0.90808 2.67481 2.71617 -0.00303 0.03102 -0.04223 674.35813 -75.05307 1370.83815 0.00676 0.00000 0.00000 0.00000 + C 1.77400 -0.00101 1.77438 0.00601 -0.00348 0.00277 -268.92443 -597.75565 454.09786 -0.00107 0.00000 0.00000 0.00000 + C 2.63841 0.92240 2.66290 0.02809 -0.03008 -0.01783 -208.42853 -451.76444 -146.35017 -0.00025 0.00000 0.00000 0.00000 + C 1.80706 1.78654 3.55239 -0.01882 0.00224 0.02632 37.50634 326.45831 108.73363 -0.00236 0.00000 0.00000 0.00000 + C 2.68054 2.65612 4.45607 0.01507 0.01649 0.01374 499.22185 -568.27798 419.75703 -0.00155 0.00000 0.00000 0.00000 + C 1.74142 1.76300 -0.02806 0.04320 -0.01772 0.01992 -467.89072 205.48728 -85.08482 0.00693 0.00000 0.00000 0.00000 + C 2.64383 2.59273 0.88956 -0.00834 0.06312 -0.01722 -328.89216 262.05640 -187.59829 -0.00388 0.00000 0.00000 0.00000 + C 1.75263 3.57768 1.76794 0.03825 -0.03307 0.01683 29.13718 297.15054 176.08290 0.00079 0.00000 0.00000 0.00000 + C 2.69370 4.44070 2.67842 -0.02223 0.02490 -0.03139 -949.07807 295.05460 -399.58737 0.00196 0.00000 0.00000 0.00000 + C 3.56241 1.78241 1.78801 -0.00249 -0.00279 -0.00417 400.52294 197.19257 -270.30537 0.00317 0.00000 0.00000 0.00000 + C 4.44819 2.67448 2.68441 -0.02230 0.01487 -0.01186 220.64243 -139.38807 -117.34901 -0.00505 0.00000 0.00000 0.00000 + C 3.53238 0.01946 0.01653 0.02438 -0.01877 -0.00049 -356.92184 535.92285 -547.21517 0.00184 0.00000 0.00000 0.00000 + C 4.45680 0.90436 0.88177 -0.01284 -0.00060 0.00526 -392.70216 146.44607 -116.08657 -0.00321 0.00000 0.00000 0.00000 +16 +time= 656.000 (fs) Energy= -92.34818 (Hartree) Temperature= 254.824 (Given Temp.= 614.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03388 3.55650 3.52180 0.00377 -0.01115 0.05104 250.65771 -160.57562 207.55616 -0.00075 0.00000 0.00000 0.00000 + C 0.92165 4.43633 4.43316 -0.04194 0.00105 -0.00288 452.61603 -396.29751 -757.84538 0.00448 0.00000 0.00000 0.00000 + C 0.08133 1.80718 1.79955 -0.02928 -0.03416 0.00058 151.44156 -74.07356 50.56628 -0.00737 0.00000 0.00000 0.00000 + C 0.91478 2.67534 2.72828 -0.00839 0.03043 -0.05160 669.63127 53.11878 1211.25816 0.00530 0.00000 0.00000 0.00000 + C 1.77153 -0.00720 1.77909 0.01140 -0.00264 -0.00336 -247.12447 -619.18944 470.91628 -0.00045 0.00000 0.00000 0.00000 + C 2.63747 0.91658 2.66068 0.02881 -0.02376 -0.01530 -94.06194 -582.12436 -222.23100 -0.00110 0.00000 0.00000 0.00000 + C 1.80666 1.78993 3.55459 -0.01356 -0.00591 0.02889 -40.35539 339.64833 219.45522 -0.00116 0.00000 0.00000 0.00000 + C 2.68621 2.65105 4.46089 0.01200 0.02175 0.01037 567.70814 -506.31388 481.82745 -0.00104 0.00000 0.00000 0.00000 + C 1.73848 1.76434 -0.02810 0.04430 -0.01658 0.01676 -293.74586 134.25377 -3.24790 0.00610 0.00000 0.00000 0.00000 + C 2.64016 2.59801 0.88695 -0.00308 0.05944 -0.01296 -367.44902 527.65243 -261.41941 -0.00460 0.00000 0.00000 0.00000 + C 1.75452 3.57932 1.77042 0.03202 -0.03225 0.01461 188.52604 163.13187 248.13553 0.00057 0.00000 0.00000 0.00000 + C 2.68317 4.44472 2.67307 -0.01353 0.02437 -0.02853 -1052.67030 402.11184 -534.84270 0.00322 0.00000 0.00000 0.00000 + C 3.56636 1.78429 1.78510 -0.00935 -0.00504 -0.00428 394.83389 187.95244 -290.83733 0.00309 0.00000 0.00000 0.00000 + C 4.44949 2.67369 2.68273 -0.02653 0.01624 -0.01027 130.46498 -79.15674 -168.03531 -0.00423 0.00000 0.00000 0.00000 + C 3.52978 0.02411 0.01098 0.02201 -0.02179 0.00265 -259.74642 464.17676 -555.67298 0.00066 0.00000 0.00000 0.00000 + C 4.45229 0.90582 0.88081 -0.00874 -0.00004 0.00423 -450.72623 145.68488 -95.58307 -0.00270 0.00000 0.00000 0.00000 +16 +time= 657.000 (fs) Energy= -92.34928 (Hartree) Temperature= 272.611 (Given Temp.= 614.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03119 3.55441 3.52602 0.00187 -0.00828 0.04560 269.73164 -209.11624 422.81647 0.00160 0.00000 0.00000 0.00000 + C 0.92449 4.43236 4.42536 -0.04405 0.00133 0.00766 284.15576 -397.26806 -780.01414 0.00317 0.00000 0.00000 0.00000 + C 0.08164 1.80501 1.80009 -0.02540 -0.03275 0.00079 31.63763 -217.23974 53.65216 -0.00777 0.00000 0.00000 0.00000 + C 0.92121 2.67715 2.73841 -0.01330 0.02738 -0.05790 643.73878 180.48656 1012.80329 0.00362 0.00000 0.00000 0.00000 + C 1.76950 -0.01359 1.78372 0.01617 -0.00116 -0.00967 -202.99296 -638.50754 463.25882 0.00010 0.00000 0.00000 0.00000 + C 2.63772 0.90969 2.65779 0.02820 -0.01674 -0.01092 24.63316 -688.84866 -288.87960 -0.00187 0.00000 0.00000 0.00000 + C 1.80569 1.79313 3.55801 -0.00755 -0.01347 0.02946 -97.32191 319.64469 342.67687 0.00006 0.00000 0.00000 0.00000 + C 2.69247 2.64683 4.46620 0.00815 0.02562 0.00654 625.33478 -422.57997 531.48315 -0.00040 0.00000 0.00000 0.00000 + C 1.73735 1.76502 -0.02743 0.04226 -0.01321 0.01207 -113.28636 67.05741 66.46397 0.00505 0.00000 0.00000 0.00000 + C 2.63631 2.60583 0.88376 0.00321 0.05280 -0.00739 -385.20795 782.18653 -318.87536 -0.00520 0.00000 0.00000 0.00000 + C 1.75776 3.57963 1.77354 0.02366 -0.02909 0.01077 324.35767 31.10087 312.31711 0.00037 0.00000 0.00000 0.00000 + C 2.67194 4.44981 2.66646 -0.00308 0.02172 -0.02330 -1123.13930 508.95952 -660.79362 0.00411 0.00000 0.00000 0.00000 + C 3.56997 1.78598 1.78198 -0.01633 -0.00647 -0.00465 361.26219 169.52431 -312.55082 0.00293 0.00000 0.00000 0.00000 + C 4.44971 2.67356 2.68060 -0.02876 0.01575 -0.00776 21.82869 -12.61035 -213.01903 -0.00327 0.00000 0.00000 0.00000 + C 3.52806 0.02790 0.00546 0.01859 -0.02311 0.00504 -171.59752 379.71589 -552.08933 -0.00049 0.00000 0.00000 0.00000 + C 4.44736 0.90729 0.88002 -0.00375 -0.00020 0.00361 -493.13430 147.49477 -79.24995 -0.00200 0.00000 0.00000 0.00000 +16 +time= 658.000 (fs) Energy= -92.35059 (Hartree) Temperature= 297.963 (Given Temp.= 613.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02837 3.55194 3.53222 0.00001 -0.00435 0.03716 281.61445 -246.79499 619.16439 0.00388 0.00000 0.00000 0.00000 + C 0.92554 4.42838 4.41776 -0.04360 0.00112 0.01858 104.98364 -397.77876 -759.88418 0.00172 0.00000 0.00000 0.00000 + C 0.08091 1.80144 1.80067 -0.02157 -0.02935 0.00021 -73.67542 -356.99089 57.78936 -0.00780 0.00000 0.00000 0.00000 + C 0.92720 2.68012 2.74628 -0.01735 0.02191 -0.06078 598.09736 297.22757 786.93327 0.00186 0.00000 0.00000 0.00000 + C 1.76811 -0.02012 1.78802 0.01996 0.00097 -0.01575 -138.66314 -653.00925 429.97927 0.00050 0.00000 0.00000 0.00000 + C 2.63914 0.90200 2.65440 0.02632 -0.00935 -0.00515 142.49600 -769.03068 -338.71381 -0.00252 0.00000 0.00000 0.00000 + C 1.80438 1.79581 3.56272 -0.00142 -0.01972 0.02793 -130.21920 268.33736 470.59838 0.00119 0.00000 0.00000 0.00000 + C 2.69916 2.64361 4.47187 0.00370 0.02780 0.00242 668.74914 -322.25480 566.76843 0.00034 0.00000 0.00000 0.00000 + C 1.73796 1.76515 -0.02625 0.03718 -0.00792 0.00641 61.07524 13.01952 117.78135 0.00386 0.00000 0.00000 0.00000 + C 2.63253 2.61597 0.88021 0.01006 0.04335 -0.00092 -377.64161 1013.93436 -354.48096 -0.00561 0.00000 0.00000 0.00000 + C 1.76204 3.57873 1.77716 0.01360 -0.02393 0.00557 427.85718 -89.64467 361.90762 0.00016 0.00000 0.00000 0.00000 + C 2.66041 4.45588 2.65878 0.00856 0.01714 -0.01609 -1152.89899 607.10396 -767.84467 0.00463 0.00000 0.00000 0.00000 + C 3.57296 1.78743 1.77861 -0.02296 -0.00711 -0.00504 298.74276 145.09852 -336.64723 0.00269 0.00000 0.00000 0.00000 + C 4.44874 2.67409 2.67812 -0.02897 0.01347 -0.00459 -97.63536 52.77261 -248.52988 -0.00220 0.00000 0.00000 0.00000 + C 3.52710 0.03079 0.00006 0.01437 -0.02274 0.00669 -96.70160 289.13965 -539.42156 -0.00160 0.00000 0.00000 0.00000 + C 4.44220 0.90878 0.87937 0.00175 -0.00110 0.00328 -516.18045 148.87048 -65.39978 -0.00109 0.00000 0.00000 0.00000 +16 +time= 659.000 (fs) Energy= -92.35157 (Hartree) Temperature= 324.288 (Given Temp.= 613.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02551 3.54925 3.54006 -0.00168 0.00030 0.02609 286.42044 -269.08498 784.41828 0.00590 0.00000 0.00000 0.00000 + C 0.92479 4.42439 4.41081 -0.04054 0.00080 0.02922 -74.94954 -399.76657 -695.06806 0.00027 0.00000 0.00000 0.00000 + C 0.07926 1.79658 1.80126 -0.01785 -0.02423 -0.00103 -164.71392 -485.34418 59.63285 -0.00741 0.00000 0.00000 0.00000 + C 0.93255 2.68405 2.75175 -0.02027 0.01423 -0.06013 535.81819 393.45430 546.66119 0.00013 0.00000 0.00000 0.00000 + C 1.76753 -0.02672 1.79174 0.02260 0.00366 -0.02117 -57.67576 -659.89229 371.47170 0.00072 0.00000 0.00000 0.00000 + C 2.64169 0.89379 2.65074 0.02345 -0.00204 0.00159 254.67002 -820.84980 -365.78820 -0.00302 0.00000 0.00000 0.00000 + C 1.80300 1.79772 3.56867 0.00440 -0.02411 0.02428 -138.22049 190.53431 594.88887 0.00211 0.00000 0.00000 0.00000 + C 2.70611 2.64149 4.47773 -0.00106 0.02831 -0.00192 695.40854 -211.76618 586.32510 0.00116 0.00000 0.00000 0.00000 + C 1.74013 1.76495 -0.02479 0.02948 -0.00131 0.00045 217.19552 -19.81820 146.49416 0.00264 0.00000 0.00000 0.00000 + C 2.62911 2.62808 0.87657 0.01686 0.03145 0.00597 -341.88946 1211.47502 -364.18618 -0.00579 0.00000 0.00000 0.00000 + C 1.76696 3.57682 1.78107 0.00257 -0.01708 -0.00057 491.79372 -190.96341 391.15794 0.00003 0.00000 0.00000 0.00000 + C 2.64905 4.46277 2.65030 0.02068 0.01100 -0.00735 -1136.31589 688.63700 -847.69992 0.00474 0.00000 0.00000 0.00000 + C 3.57504 1.78861 1.77498 -0.02884 -0.00697 -0.00514 208.07647 117.80495 -363.23052 0.00238 0.00000 0.00000 0.00000 + C 4.44654 2.67519 2.67540 -0.02723 0.00971 -0.00112 -219.93500 109.76260 -271.79118 -0.00108 0.00000 0.00000 0.00000 + C 3.52671 0.03279 -0.00514 0.00986 -0.02092 0.00782 -38.30910 199.10899 -520.49879 -0.00268 0.00000 0.00000 0.00000 + C 4.43702 0.91025 0.87884 0.00733 -0.00264 0.00314 -517.37374 146.70843 -52.78725 -0.00009 0.00000 0.00000 0.00000 +16 +time= 660.000 (fs) Energy= -92.35169 (Hartree) Temperature= 344.260 (Given Temp.= 613.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02266 3.54652 3.54913 -0.00301 0.00540 0.01296 284.64349 -272.72467 907.39965 0.00756 0.00000 0.00000 0.00000 + C 0.92234 4.42035 4.40495 -0.03502 0.00072 0.03888 -245.35610 -403.70860 -585.75111 -0.00106 0.00000 0.00000 0.00000 + C 0.07684 1.79063 1.80183 -0.01423 -0.01756 -0.00272 -242.10682 -595.24153 56.38160 -0.00661 0.00000 0.00000 0.00000 + C 0.93716 2.68865 2.75481 -0.02203 0.00469 -0.05617 460.98060 459.87443 305.65012 -0.00153 0.00000 0.00000 0.00000 + C 1.76789 -0.03328 1.79464 0.02390 0.00677 -0.02546 35.61894 -656.57980 289.84009 0.00075 0.00000 0.00000 0.00000 + C 2.64526 0.88535 2.64709 0.01973 0.00493 0.00868 357.17348 -844.24278 -365.78616 -0.00339 0.00000 0.00000 0.00000 + C 1.80178 1.79865 3.57574 0.00950 -0.02636 0.01879 -122.30047 93.33993 706.90381 0.00280 0.00000 0.00000 0.00000 + C 2.71315 2.64051 4.48362 -0.00590 0.02711 -0.00637 703.61659 -97.53181 588.85575 0.00200 0.00000 0.00000 0.00000 + C 1.74358 1.76469 -0.02328 0.01978 0.00593 -0.00509 344.17144 -25.66884 150.98420 0.00149 0.00000 0.00000 0.00000 + C 2.62634 2.64173 0.87311 0.02289 0.01756 0.01278 -277.65142 1364.51150 -345.88086 -0.00588 0.00000 0.00000 0.00000 + C 1.77207 3.57416 1.78503 -0.00873 -0.00903 -0.00715 511.44382 -265.69903 395.82559 0.00014 0.00000 0.00000 0.00000 + C 2.63834 4.47024 2.64137 0.03235 0.00374 0.00220 -1070.48915 746.92901 -893.71470 0.00436 0.00000 0.00000 0.00000 + C 3.57596 1.78952 1.77107 -0.03353 -0.00612 -0.00471 91.56488 90.81239 -391.29391 0.00215 0.00000 0.00000 0.00000 + C 4.44316 2.67671 2.67259 -0.02381 0.00491 0.00221 -337.42696 152.22681 -281.41784 0.00003 0.00000 0.00000 0.00000 + C 3.52674 0.03394 -0.01012 0.00536 -0.01794 0.00854 2.19899 115.40340 -497.32108 -0.00367 0.00000 0.00000 0.00000 + C 4.43206 0.91163 0.87843 0.01249 -0.00460 0.00303 -496.08130 138.29959 -40.67515 0.00086 0.00000 0.00000 0.00000 +16 +time= 661.000 (fs) Energy= -92.35066 (Hartree) Temperature= 351.988 (Given Temp.= 612.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01988 3.54397 3.55892 -0.00384 0.01051 -0.00145 277.65517 -255.52532 979.00497 0.00888 0.00000 0.00000 0.00000 + C 0.91837 4.41626 4.40060 -0.02738 0.00119 0.04693 -396.25963 -408.56124 -434.88836 -0.00218 0.00000 0.00000 0.00000 + C 0.07378 1.78383 1.80229 -0.01061 -0.00978 -0.00471 -306.13471 -680.14468 46.00239 -0.00543 0.00000 0.00000 0.00000 + C 0.94094 2.69353 2.75558 -0.02262 -0.00611 -0.04931 378.03936 488.33591 76.97775 -0.00309 0.00000 0.00000 0.00000 + C 1.76925 -0.03970 1.79653 0.02371 0.01009 -0.02822 136.12937 -641.08021 189.08719 0.00063 0.00000 0.00000 0.00000 + C 2.64972 0.87695 2.64372 0.01526 0.01127 0.01559 446.55031 -840.07849 -336.76840 -0.00367 0.00000 0.00000 0.00000 + C 1.80093 1.79850 3.58373 0.01372 -0.02650 0.01172 -84.96125 -14.94987 798.95801 0.00321 0.00000 0.00000 0.00000 + C 2.72007 2.64065 4.48936 -0.01061 0.02438 -0.01085 692.68491 13.70649 573.57057 0.00283 0.00000 0.00000 0.00000 + C 1.74791 1.76468 -0.02195 0.00887 0.01306 -0.00956 433.48329 -1.43915 132.56863 0.00041 0.00000 0.00000 0.00000 + C 2.62446 2.65637 0.87012 0.02756 0.00237 0.01890 -187.39846 1464.24249 -299.34094 -0.00599 0.00000 0.00000 0.00000 + C 1.77692 3.57108 1.78877 -0.01942 -0.00021 -0.01353 485.00211 -308.57632 373.55898 0.00051 0.00000 0.00000 0.00000 + C 2.62878 4.47801 2.63235 0.04259 -0.00413 0.01174 -956.12014 776.98270 -901.95617 0.00364 0.00000 0.00000 0.00000 + C 3.57549 1.79019 1.76688 -0.03669 -0.00475 -0.00360 -46.55996 66.98774 -418.66237 0.00200 0.00000 0.00000 0.00000 + C 4.43873 2.67846 2.66981 -0.01895 -0.00048 0.00496 -443.30039 175.65037 -277.76338 0.00113 0.00000 0.00000 0.00000 + C 3.52698 0.03437 -0.01483 0.00130 -0.01406 0.00914 24.66447 42.70480 -471.41384 -0.00457 0.00000 0.00000 0.00000 + C 4.42753 0.91285 0.87814 0.01686 -0.00681 0.00284 -453.47446 121.74477 -28.93501 0.00169 0.00000 0.00000 0.00000 +16 +time= 662.000 (fs) Energy= -92.34847 (Hartree) Temperature= 344.812 (Given Temp.= 612.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01721 3.54180 3.56885 -0.00406 0.01521 -0.01618 267.43118 -216.90640 993.06001 0.00994 0.00000 0.00000 0.00000 + C 0.91319 4.41214 4.39812 -0.01796 0.00238 0.05284 -518.75535 -412.04289 -247.99024 -0.00303 0.00000 0.00000 0.00000 + C 0.07021 1.77648 1.80256 -0.00692 -0.00123 -0.00662 -356.71050 -735.07871 27.14242 -0.00399 0.00000 0.00000 0.00000 + C 0.94386 2.69826 2.75430 -0.02226 -0.01743 -0.04024 291.41368 472.89547 -127.55388 -0.00450 0.00000 0.00000 0.00000 + C 1.77163 -0.04582 1.79728 0.02199 0.01344 -0.02906 238.05501 -612.19628 74.95712 0.00048 0.00000 0.00000 0.00000 + C 2.65492 0.86885 2.64093 0.01027 0.01692 0.02188 519.59821 -810.39882 -278.77895 -0.00395 0.00000 0.00000 0.00000 + C 1.80064 1.79724 3.59237 0.01694 -0.02473 0.00352 -29.33491 -125.95715 864.30251 0.00328 0.00000 0.00000 0.00000 + C 2.72670 2.64181 4.49476 -0.01501 0.02029 -0.01531 662.77352 115.82451 539.96522 0.00359 0.00000 0.00000 0.00000 + C 1.75271 1.76521 -0.02100 -0.00236 0.01937 -0.01253 479.55496 53.07958 95.19757 -0.00068 0.00000 0.00000 0.00000 + C 2.62370 2.67142 0.86785 0.03029 -0.01316 0.02378 -76.07438 1504.42929 -226.73329 -0.00604 0.00000 0.00000 0.00000 + C 1.78106 3.56792 1.79201 -0.02871 0.00886 -0.01927 413.95351 -315.84235 324.59346 0.00100 0.00000 0.00000 0.00000 + C 2.62080 4.48577 2.62363 0.05049 -0.01214 0.02073 -797.91480 775.78265 -871.71225 0.00278 0.00000 0.00000 0.00000 + C 3.57349 1.79067 1.76246 -0.03803 -0.00299 -0.00173 -200.70841 48.51967 -442.53006 0.00187 0.00000 0.00000 0.00000 + C 4.43341 2.68024 2.66718 -0.01304 -0.00593 0.00681 -531.57552 177.27205 -262.94929 0.00218 0.00000 0.00000 0.00000 + C 3.52729 0.03422 -0.01926 -0.00200 -0.00971 0.00970 30.67631 -15.17315 -443.15360 -0.00538 0.00000 0.00000 0.00000 + C 4.42360 0.91381 0.87796 0.02011 -0.00908 0.00257 -392.38253 95.79253 -17.81675 0.00244 0.00000 0.00000 0.00000 +16 +time= 663.000 (fs) Energy= -92.34541 (Hartree) Temperature= 324.139 (Given Temp.= 612.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01465 3.54022 3.57833 -0.00355 0.01909 -0.03018 256.40937 -158.11618 947.04958 0.01082 0.00000 0.00000 0.00000 + C 0.90713 4.40803 4.39779 -0.00743 0.00438 0.05607 -605.18485 -411.17831 -32.80217 -0.00357 0.00000 0.00000 0.00000 + C 0.06628 1.76891 1.80256 -0.00317 0.00763 -0.00822 -393.42388 -756.40706 -0.17915 -0.00238 0.00000 0.00000 0.00000 + C 0.94591 2.70237 2.75131 -0.02112 -0.02841 -0.02981 204.85130 410.44253 -298.79713 -0.00576 0.00000 0.00000 0.00000 + C 1.77498 -0.05151 1.79682 0.01881 0.01667 -0.02789 335.29540 -569.50905 -45.09804 0.00038 0.00000 0.00000 0.00000 + C 2.66066 0.86127 2.63899 0.00482 0.02173 0.02706 574.01653 -757.53824 -193.68699 -0.00425 0.00000 0.00000 0.00000 + C 1.80105 1.79492 3.60135 0.01915 -0.02149 -0.00520 40.87790 -232.13971 897.81781 0.00299 0.00000 0.00000 0.00000 + C 2.73285 2.64384 4.49963 -0.01892 0.01518 -0.01964 614.67235 203.17843 487.62273 0.00422 0.00000 0.00000 0.00000 + C 1.75751 1.76656 -0.02055 -0.01304 0.02433 -0.01374 480.31142 135.19782 44.69211 -0.00182 0.00000 0.00000 0.00000 + C 2.62419 2.68624 0.86653 0.03072 -0.02819 0.02699 48.93938 1482.51792 -132.55867 -0.00591 0.00000 0.00000 0.00000 + C 1.78409 3.56506 1.79452 -0.03595 0.01764 -0.02390 303.13645 -285.76817 250.94378 0.00146 0.00000 0.00000 0.00000 + C 2.61476 4.49319 2.61559 0.05556 -0.01992 0.02872 -604.35396 742.08880 -804.46716 0.00190 0.00000 0.00000 0.00000 + C 3.56985 1.79104 1.75786 -0.03743 -0.00111 0.00089 -364.02519 37.08074 -459.72421 0.00169 0.00000 0.00000 0.00000 + C 4.42744 2.68180 2.66477 -0.00642 -0.01100 0.00749 -597.70653 156.35322 -240.50243 0.00313 0.00000 0.00000 0.00000 + C 3.52752 0.03365 -0.02339 -0.00437 -0.00519 0.01025 23.07479 -56.10733 -412.60441 -0.00606 0.00000 0.00000 0.00000 + C 4.42043 0.91440 0.87789 0.02194 -0.01109 0.00219 -316.89048 59.90459 -7.70567 0.00316 0.00000 0.00000 0.00000 +16 +time= 664.000 (fs) Energy= -92.34204 (Hartree) Temperature= 295.203 (Given Temp.= 611.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01217 3.53940 3.58675 -0.00235 0.02170 -0.04248 247.68720 -82.03262 842.72587 0.01155 0.00000 0.00000 0.00000 + C 0.90063 4.40401 4.39980 0.00372 0.00709 0.05635 -650.33324 -402.53500 200.70192 -0.00378 0.00000 0.00000 0.00000 + C 0.06212 1.76149 1.80221 0.00063 0.01631 -0.00929 -415.81350 -742.28714 -34.84869 -0.00073 0.00000 0.00000 0.00000 + C 0.94712 2.70538 2.74700 -0.01954 -0.03815 -0.01896 121.40201 301.15763 -430.78925 -0.00694 0.00000 0.00000 0.00000 + C 1.77920 -0.05664 1.79519 0.01425 0.01960 -0.02452 421.93927 -513.18097 -163.09177 0.00036 0.00000 0.00000 0.00000 + C 2.66674 0.85443 2.63814 -0.00075 0.02562 0.03073 607.72707 -684.46511 -85.30724 -0.00451 0.00000 0.00000 0.00000 + C 1.80227 1.79165 3.61032 0.02039 -0.01725 -0.01400 122.03092 -327.54472 896.81115 0.00239 0.00000 0.00000 0.00000 + C 2.73835 2.64655 4.50380 -0.02223 0.00934 -0.02387 550.03768 271.38064 416.60209 0.00466 0.00000 0.00000 0.00000 + C 1.76188 1.76896 -0.02067 -0.02239 0.02748 -0.01324 437.10545 240.07254 -12.03766 -0.00293 0.00000 0.00000 0.00000 + C 2.62598 2.70023 0.86630 0.02867 -0.04178 0.02822 178.68172 1399.25975 -23.06533 -0.00564 0.00000 0.00000 0.00000 + C 1.78569 3.56287 1.79609 -0.04063 0.02554 -0.02707 159.97315 -218.75289 156.56093 0.00180 0.00000 0.00000 0.00000 + C 2.61090 4.49995 2.60855 0.05736 -0.02699 0.03546 -385.98889 676.10724 -703.47373 0.00107 0.00000 0.00000 0.00000 + C 3.56456 1.79138 1.75319 -0.03475 0.00063 0.00413 -529.00901 33.22623 -467.04818 0.00150 0.00000 0.00000 0.00000 + C 4.42105 2.68294 2.66262 0.00045 -0.01531 0.00696 -638.45218 113.92545 -215.08311 0.00396 0.00000 0.00000 0.00000 + C 3.52757 0.03286 -0.02719 -0.00569 -0.00090 0.01083 5.43712 -79.17795 -379.66290 -0.00655 0.00000 0.00000 0.00000 + C 4.41811 0.91455 0.87790 0.02229 -0.01260 0.00178 -232.42477 14.84694 1.00590 0.00380 0.00000 0.00000 0.00000 +16 +time= 665.000 (fs) Energy= -92.33901 (Hartree) Temperature= 265.792 (Given Temp.= 611.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00973 3.53946 3.59361 -0.00054 0.02277 -0.05210 244.17296 6.68500 685.66128 0.01213 0.00000 0.00000 0.00000 + C 0.89412 4.40018 4.40421 0.01475 0.01040 0.05344 -650.85385 -382.97959 441.35018 -0.00369 0.00000 0.00000 0.00000 + C 0.05788 1.75456 1.80146 0.00448 0.02434 -0.00950 -423.40539 -692.63414 -74.87716 0.00085 0.00000 0.00000 0.00000 + C 0.94755 2.70687 2.74179 -0.01754 -0.04589 -0.00859 42.80136 148.87382 -521.21046 -0.00801 0.00000 0.00000 0.00000 + C 1.78413 -0.06108 1.79249 0.00864 0.02213 -0.01914 492.29206 -444.06185 -270.08546 0.00044 0.00000 0.00000 0.00000 + C 2.67294 0.84848 2.63855 -0.00639 0.02862 0.03278 619.90816 -594.42463 40.93260 -0.00464 0.00000 0.00000 0.00000 + C 1.80437 1.78757 3.61892 0.02070 -0.01252 -0.02237 210.58650 -408.03245 860.34639 0.00155 0.00000 0.00000 0.00000 + C 2.74306 2.64973 4.50707 -0.02486 0.00323 -0.02786 470.89400 317.16717 326.82758 0.00487 0.00000 0.00000 0.00000 + C 1.76543 1.77257 -0.02135 -0.02971 0.02859 -0.01121 354.43078 361.02781 -68.03323 -0.00396 0.00000 0.00000 0.00000 + C 2.62901 2.71283 0.86724 0.02426 -0.05299 0.02738 303.29778 1259.23760 94.22344 -0.00531 0.00000 0.00000 0.00000 + C 1.78563 3.56170 1.79656 -0.04247 0.03187 -0.02854 -5.96360 -117.38611 46.87662 0.00202 0.00000 0.00000 0.00000 + C 2.60935 4.50575 2.60282 0.05575 -0.03296 0.04084 -155.38369 579.92470 -572.86755 0.00036 0.00000 0.00000 0.00000 + C 3.55768 1.79174 1.74857 -0.03014 0.00192 0.00786 -687.53430 36.61946 -461.68531 0.00131 0.00000 0.00000 0.00000 + C 4.41453 2.68347 2.66071 0.00720 -0.01849 0.00538 -652.39147 52.61404 -191.59930 0.00465 0.00000 0.00000 0.00000 + C 3.52739 0.03201 -0.03063 -0.00589 0.00289 0.01138 -18.08082 -85.00063 -344.07454 -0.00685 0.00000 0.00000 0.00000 + C 4.41666 0.91418 0.87798 0.02115 -0.01341 0.00136 -144.77047 -37.63021 8.21494 0.00429 0.00000 0.00000 0.00000 +16 +time= 666.000 (fs) Energy= -92.33689 (Hartree) Temperature= 244.403 (Given Temp.= 611.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00724 3.54048 3.59846 0.00174 0.02199 -0.05813 248.57825 102.10780 485.39517 0.01257 0.00000 0.00000 0.00000 + C 0.88806 4.39668 4.41098 0.02503 0.01404 0.04735 -606.27676 -349.73882 676.73238 -0.00339 0.00000 0.00000 0.00000 + C 0.05373 1.74847 1.80029 0.00816 0.03126 -0.00876 -415.76066 -609.26277 -116.98130 0.00226 0.00000 0.00000 0.00000 + C 0.94725 2.70647 2.73608 -0.01537 -0.05089 0.00046 -29.36375 -39.55679 -571.38112 -0.00889 0.00000 0.00000 0.00000 + C 1.78954 -0.06472 1.78892 0.00228 0.02418 -0.01206 541.77516 -363.31114 -357.76802 0.00064 0.00000 0.00000 0.00000 + C 2.67904 0.84358 2.64034 -0.01189 0.03075 0.03294 609.84043 -490.49582 179.06995 -0.00457 0.00000 0.00000 0.00000 + C 1.80740 1.78285 3.62681 0.02007 -0.00776 -0.02990 303.10745 -471.52176 789.28744 0.00056 0.00000 0.00000 0.00000 + C 2.74685 2.65312 4.50925 -0.02664 -0.00278 -0.03151 379.48382 339.04687 218.52930 0.00481 0.00000 0.00000 0.00000 + C 1.76782 1.77747 -0.02253 -0.03455 0.02754 -0.00784 239.56764 490.30825 -117.11203 -0.00485 0.00000 0.00000 0.00000 + C 2.63314 2.72353 0.86935 0.01770 -0.06100 0.02430 413.19737 1070.70455 211.17306 -0.00499 0.00000 0.00000 0.00000 + C 1.78380 3.56183 1.79584 -0.04142 0.03604 -0.02818 -183.90235 12.85492 -71.72018 0.00210 0.00000 0.00000 0.00000 + C 2.61009 4.51032 2.59865 0.05087 -0.03743 0.04479 74.19555 457.16109 -417.34314 -0.00022 0.00000 0.00000 0.00000 + C 3.54936 1.79220 1.74416 -0.02369 0.00249 0.01197 -832.00118 45.51817 -441.36824 0.00106 0.00000 0.00000 0.00000 + C 4.40813 2.68323 2.65896 0.01337 -0.02035 0.00293 -639.48002 -23.56949 -174.48120 0.00524 0.00000 0.00000 0.00000 + C 3.52696 0.03126 -0.03368 -0.00493 0.00587 0.01180 -43.09256 -75.30552 -305.85715 -0.00695 0.00000 0.00000 0.00000 + C 4.41606 0.91323 0.87812 0.01866 -0.01330 0.00092 -59.86838 -94.93955 13.82507 0.00462 0.00000 0.00000 0.00000 +16 +time= 667.000 (fs) Energy= -92.33606 (Hartree) Temperature= 238.135 (Given Temp.= 610.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00461 3.54245 3.60101 0.00430 0.01927 -0.05995 263.09366 197.06032 255.16021 0.01287 0.00000 0.00000 0.00000 + C 0.88287 4.39367 4.41992 0.03405 0.01785 0.03817 -518.42286 -301.00077 894.27018 -0.00294 0.00000 0.00000 0.00000 + C 0.04980 1.74352 1.79872 0.01147 0.03663 -0.00695 -393.23023 -495.69495 -157.34756 0.00347 0.00000 0.00000 0.00000 + C 0.94631 2.70393 2.73022 -0.01309 -0.05277 0.00754 -94.48337 -254.25329 -586.02721 -0.00951 0.00000 0.00000 0.00000 + C 1.79521 -0.06744 1.78473 -0.00443 0.02562 -0.00364 566.90765 -272.41571 -418.79532 0.00090 0.00000 0.00000 0.00000 + C 2.68481 0.83982 2.64356 -0.01700 0.03207 0.03123 577.49071 -375.68159 322.02972 -0.00427 0.00000 0.00000 0.00000 + C 1.81136 1.77767 3.63367 0.01840 -0.00333 -0.03625 396.04799 -517.68267 686.10561 -0.00056 0.00000 0.00000 0.00000 + C 2.74964 2.65648 4.51017 -0.02765 -0.00822 -0.03465 278.73200 336.88691 92.34180 0.00451 0.00000 0.00000 0.00000 + C 1.76884 1.78367 -0.02406 -0.03658 0.02433 -0.00349 101.66967 619.57440 -153.60630 -0.00559 0.00000 0.00000 0.00000 + C 2.63814 2.73199 0.87254 0.00938 -0.06512 0.01907 499.35884 845.23880 318.81169 -0.00467 0.00000 0.00000 0.00000 + C 1.78017 3.56347 1.79392 -0.03756 0.03745 -0.02586 -362.65219 164.19811 -192.20048 0.00202 0.00000 0.00000 0.00000 + C 2.61299 4.51345 2.59623 0.04307 -0.03995 0.04718 289.80306 313.06157 -241.67763 -0.00063 0.00000 0.00000 0.00000 + C 3.53981 1.79277 1.74012 -0.01557 0.00206 0.01625 -954.86742 57.08068 -404.03436 0.00070 0.00000 0.00000 0.00000 + C 4.40212 2.68213 2.65729 0.01864 -0.02069 -0.00004 -601.47176 -109.76824 -167.44844 0.00572 0.00000 0.00000 0.00000 + C 3.52631 0.03073 -0.03634 -0.00301 0.00775 0.01197 -64.82957 -53.01907 -265.37909 -0.00688 0.00000 0.00000 0.00000 + C 4.41623 0.91169 0.87830 0.01510 -0.01214 0.00044 16.85381 -153.58450 17.79718 0.00486 0.00000 0.00000 0.00000 +16 +time= 668.000 (fs) Energy= -92.33656 (Hartree) Temperature= 250.744 (Given Temp.= 610.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00172 3.54529 3.60112 0.00700 0.01468 -0.05725 289.24594 283.68689 10.99198 0.01303 0.00000 0.00000 0.00000 + C 0.87896 4.39131 4.43074 0.04122 0.02151 0.02628 -391.09431 -235.42347 1081.29715 -0.00242 0.00000 0.00000 0.00000 + C 0.04623 1.73994 1.79680 0.01424 0.03999 -0.00400 -356.87129 -357.18583 -191.54515 0.00448 0.00000 0.00000 0.00000 + C 0.94479 2.69909 2.72449 -0.01071 -0.05125 0.01225 -152.15699 -483.66451 -572.40618 -0.00983 0.00000 0.00000 0.00000 + C 1.80087 -0.06918 1.78026 -0.01102 0.02622 0.00546 565.63182 -173.35550 -447.01780 0.00116 0.00000 0.00000 0.00000 + C 2.69005 0.83729 2.64819 -0.02164 0.03259 0.02765 523.75440 -252.68397 462.60512 -0.00377 0.00000 0.00000 0.00000 + C 1.81622 1.77220 3.63922 0.01562 0.00055 -0.04123 485.39592 -547.57439 554.48550 -0.00177 0.00000 0.00000 0.00000 + C 2.75135 2.65961 4.50967 -0.02777 -0.01278 -0.03697 171.25224 312.39711 -50.58672 0.00396 0.00000 0.00000 0.00000 + C 1.76835 1.79107 -0.02579 -0.03569 0.01903 0.00161 -48.64438 740.24435 -173.18448 -0.00615 0.00000 0.00000 0.00000 + C 2.64368 2.73796 0.87662 -0.00021 -0.06496 0.01177 553.97077 597.33422 408.24520 -0.00433 0.00000 0.00000 0.00000 + C 1.77486 3.56673 1.79085 -0.03119 0.03568 -0.02164 -531.15408 326.14745 -306.82861 0.00181 0.00000 0.00000 0.00000 + C 2.61778 4.51500 2.59572 0.03294 -0.04010 0.04795 479.45864 154.66314 -51.24469 -0.00090 0.00000 0.00000 0.00000 + C 3.52932 1.79344 1.73663 -0.00609 0.00058 0.02055 -1049.02469 67.26571 -348.32892 0.00019 0.00000 0.00000 0.00000 + C 4.39670 2.68013 2.65556 0.02261 -0.01938 -0.00320 -541.32817 -200.12565 -172.94551 0.00611 0.00000 0.00000 0.00000 + C 3.52552 0.03051 -0.03857 -0.00016 0.00833 0.01187 -79.30617 -22.30479 -223.44121 -0.00665 0.00000 0.00000 0.00000 + C 4.41704 0.90960 0.87849 0.01070 -0.00982 -0.00021 80.87033 -209.42076 19.90432 0.00508 0.00000 0.00000 0.00000 +16 +time= 669.000 (fs) Energy= -92.33806 (Hartree) Temperature= 281.480 (Given Temp.= 610.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00156 3.54883 3.59883 0.00963 0.00832 -0.05008 327.96008 354.21270 -229.39198 0.01302 0.00000 0.00000 0.00000 + C 0.87666 4.38979 4.44300 0.04613 0.02497 0.01216 -230.41990 -152.85266 1226.10649 -0.00191 0.00000 0.00000 0.00000 + C 0.04314 1.73793 1.79466 0.01624 0.04107 -0.00006 -308.46555 -200.86897 -214.70778 0.00528 0.00000 0.00000 0.00000 + C 0.94277 2.69195 2.71910 -0.00830 -0.04624 0.01445 -201.98734 -714.71509 -539.55033 -0.00988 0.00000 0.00000 0.00000 + C 1.80624 -0.06987 1.77587 -0.01707 0.02598 0.01462 537.53501 -69.00041 -438.65211 0.00136 0.00000 0.00000 0.00000 + C 2.69454 0.83605 2.65412 -0.02554 0.03235 0.02238 449.69194 -124.10143 593.36330 -0.00313 0.00000 0.00000 0.00000 + C 1.82188 1.76657 3.64321 0.01163 0.00374 -0.04458 566.60986 -563.03702 398.83694 -0.00300 0.00000 0.00000 0.00000 + C 2.75195 2.66229 4.50759 -0.02704 -0.01602 -0.03823 60.13121 268.50665 -207.75413 0.00320 0.00000 0.00000 0.00000 + C 1.76635 1.79951 -0.02752 -0.03193 0.01179 0.00725 -200.09392 843.70087 -172.19207 -0.00650 0.00000 0.00000 0.00000 + C 2.64938 2.74139 0.88133 -0.01051 -0.06045 0.00263 570.87786 343.37906 470.52970 -0.00395 0.00000 0.00000 0.00000 + C 1.76807 3.57160 1.78677 -0.02260 0.03053 -0.01561 -679.17764 486.26672 -407.82500 0.00155 0.00000 0.00000 0.00000 + C 2.62411 4.51490 2.59720 0.02098 -0.03777 0.04687 633.24084 -9.08541 148.31069 -0.00103 0.00000 0.00000 0.00000 + C 3.51824 1.79416 1.73390 0.00425 -0.00198 0.02472 -1108.20489 71.64139 -273.39284 -0.00047 0.00000 0.00000 0.00000 + C 4.39207 2.67725 2.65364 0.02509 -0.01641 -0.00622 -463.66970 -288.16864 -192.16047 0.00640 0.00000 0.00000 0.00000 + C 3.52470 0.03062 -0.04038 0.00338 0.00747 0.01148 -82.46693 11.74311 -180.96083 -0.00629 0.00000 0.00000 0.00000 + C 4.41833 0.90702 0.87869 0.00575 -0.00634 -0.00107 128.43907 -257.62088 19.44042 0.00534 0.00000 0.00000 0.00000 +16 +time= 670.000 (fs) Energy= -92.33993 (Hartree) Temperature= 324.878 (Given Temp.= 609.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00536 3.55284 3.59435 0.01205 0.00063 -0.03900 379.47287 400.86962 -447.86549 0.01280 0.00000 0.00000 0.00000 + C 0.87622 4.38925 4.45618 0.04847 0.02803 -0.00334 -44.28164 -53.27874 1318.31768 -0.00141 0.00000 0.00000 0.00000 + C 0.04064 1.73758 1.79243 0.01724 0.03964 0.00465 -250.58421 -35.25597 -222.37241 0.00582 0.00000 0.00000 0.00000 + C 0.94033 2.68261 2.71413 -0.00585 -0.03799 0.01437 -243.70787 -933.43599 -497.13940 -0.00970 0.00000 0.00000 0.00000 + C 1.81108 -0.06949 1.77195 -0.02209 0.02468 0.02317 483.84608 37.63863 -392.15318 0.00141 0.00000 0.00000 0.00000 + C 2.69812 0.83613 2.66119 -0.02844 0.03129 0.01557 357.44326 7.45526 707.23111 -0.00246 0.00000 0.00000 0.00000 + C 1.82823 1.76090 3.64545 0.00640 0.00623 -0.04631 634.55790 -566.54248 224.67811 -0.00420 0.00000 0.00000 0.00000 + C 2.75144 2.66439 4.50383 -0.02549 -0.01779 -0.03804 -51.54569 209.95265 -375.64661 0.00228 0.00000 0.00000 0.00000 + C 1.76294 1.80872 -0.02899 -0.02562 0.00302 0.01313 -341.09243 921.40809 -147.69377 -0.00664 0.00000 0.00000 0.00000 + C 2.65484 2.74240 0.88630 -0.02097 -0.05186 -0.00772 545.88623 100.55294 497.25151 -0.00344 0.00000 0.00000 0.00000 + C 1.76009 3.57790 1.78190 -0.01215 0.02204 -0.00795 -797.07656 630.71390 -487.37784 0.00135 0.00000 0.00000 0.00000 + C 2.63154 4.51322 2.60070 0.00804 -0.03280 0.04382 742.73958 -168.46778 350.15648 -0.00099 0.00000 0.00000 0.00000 + C 3.50696 1.79481 1.73211 0.01489 -0.00546 0.02840 -1127.69804 65.45181 -178.84892 -0.00121 0.00000 0.00000 0.00000 + C 4.38833 2.67358 2.65139 0.02598 -0.01185 -0.00880 -373.81494 -367.13693 -224.94624 0.00659 0.00000 0.00000 0.00000 + C 3.52399 0.03106 -0.04177 0.00737 0.00516 0.01079 -71.05230 43.27672 -138.98233 -0.00582 0.00000 0.00000 0.00000 + C 4.41989 0.90409 0.87884 0.00054 -0.00188 -0.00227 156.90777 -293.20173 15.39132 0.00563 0.00000 0.00000 0.00000 +16 +time= 671.000 (fs) Energy= -92.34141 (Hartree) Temperature= 372.216 (Given Temp.= 609.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00979 3.55702 3.58807 0.01403 -0.00785 -0.02493 443.39451 417.31539 -627.79309 0.01237 0.00000 0.00000 0.00000 + C 0.87780 4.38988 4.46968 0.04814 0.03067 -0.01929 157.99667 62.49025 1350.40329 -0.00092 0.00000 0.00000 0.00000 + C 0.03877 1.73888 1.79032 0.01707 0.03567 0.00963 -186.94841 129.99925 -210.72187 0.00606 0.00000 0.00000 0.00000 + C 0.93756 2.67135 2.70958 -0.00333 -0.02689 0.01230 -276.96823 -1126.30035 -454.24791 -0.00938 0.00000 0.00000 0.00000 + C 1.81516 -0.06806 1.76886 -0.02581 0.02235 0.03040 407.78761 142.52140 -308.56241 0.00124 0.00000 0.00000 0.00000 + C 2.70062 0.83752 2.66917 -0.03006 0.02918 0.00763 250.23334 139.04856 797.41722 -0.00180 0.00000 0.00000 0.00000 + C 1.83506 1.75530 3.64583 -0.00005 0.00810 -0.04639 683.67074 -560.49486 37.59538 -0.00534 0.00000 0.00000 0.00000 + C 2.74983 2.66582 4.49834 -0.02316 -0.01787 -0.03618 -160.68278 142.17369 -548.98816 0.00122 0.00000 0.00000 0.00000 + C 1.75833 1.81838 -0.02997 -0.01723 -0.00697 0.01903 -460.95676 966.17561 -97.77051 -0.00660 0.00000 0.00000 0.00000 + C 2.65961 2.74125 0.89112 -0.03087 -0.03997 -0.01852 476.71127 -114.38801 482.11728 -0.00270 0.00000 0.00000 0.00000 + C 1.75133 3.58536 1.77652 -0.00042 0.01065 0.00096 -876.27022 745.28672 -538.05145 0.00126 0.00000 0.00000 0.00000 + C 2.63957 4.51009 2.60617 -0.00519 -0.02540 0.03880 802.54546 -312.64542 546.68675 -0.00070 0.00000 0.00000 0.00000 + C 3.49592 1.79526 1.73145 0.02525 -0.00954 0.03138 -1104.71441 44.47269 -65.75480 -0.00195 0.00000 0.00000 0.00000 + C 4.38555 2.66928 2.64869 0.02541 -0.00598 -0.01075 -277.72521 -430.14982 -269.98491 0.00657 0.00000 0.00000 0.00000 + C 3.52356 0.03172 -0.04276 0.01148 0.00151 0.00981 -42.64945 66.19971 -98.60074 -0.00526 0.00000 0.00000 0.00000 + C 4.42154 0.90097 0.87891 -0.00460 0.00331 -0.00373 164.57588 -311.70480 6.25593 0.00591 0.00000 0.00000 0.00000 +16 +time= 672.000 (fs) Energy= -92.34188 (Hartree) Temperature= 413.999 (Given Temp.= 609.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01497 3.56101 3.58052 0.01535 -0.01648 -0.00916 518.38480 399.17229 -755.55371 0.01170 0.00000 0.00000 0.00000 + C 0.88146 4.39181 4.48287 0.04519 0.03284 -0.03465 366.20243 193.60741 1318.16099 -0.00045 0.00000 0.00000 0.00000 + C 0.03755 1.74173 1.78855 0.01569 0.02925 0.01438 -122.05140 284.60626 -177.85592 0.00603 0.00000 0.00000 0.00000 + C 0.93455 2.65854 2.70539 -0.00071 -0.01358 0.00887 -301.21868 -1280.63491 -419.00262 -0.00892 0.00000 0.00000 0.00000 + C 1.81830 -0.06565 1.76695 -0.02799 0.01903 0.03562 313.77190 241.53751 -191.81533 0.00080 0.00000 0.00000 0.00000 + C 2.70195 0.84018 2.67775 -0.03010 0.02586 -0.00110 132.59943 266.66678 858.41102 -0.00111 0.00000 0.00000 0.00000 + C 1.84215 1.74983 3.64427 -0.00766 0.00949 -0.04478 708.10024 -546.97797 -156.35357 -0.00636 0.00000 0.00000 0.00000 + C 2.74719 2.66653 4.49113 -0.02009 -0.01635 -0.03234 -264.19080 71.84367 -721.23902 0.00004 0.00000 0.00000 0.00000 + C 1.75283 1.82810 -0.03018 -0.00737 -0.01759 0.02464 -550.38996 971.63856 -21.24648 -0.00637 0.00000 0.00000 0.00000 + C 2.66325 2.73838 0.89534 -0.03945 -0.02583 -0.02880 363.89524 -287.05784 421.62220 -0.00165 0.00000 0.00000 0.00000 + C 1.74223 3.59352 1.77098 0.01194 -0.00288 0.01063 -909.99321 816.92215 -553.55972 0.00131 0.00000 0.00000 0.00000 + C 2.64766 4.50578 2.61347 -0.01799 -0.01598 0.03186 809.65410 -431.18041 729.81233 -0.00011 0.00000 0.00000 0.00000 + C 3.48553 1.79531 1.73209 0.03455 -0.01366 0.03310 -1038.70281 5.65737 63.90994 -0.00271 0.00000 0.00000 0.00000 + C 4.38374 2.66457 2.64544 0.02349 0.00089 -0.01179 -181.02303 -471.16797 -325.09729 0.00630 0.00000 0.00000 0.00000 + C 3.52360 0.03247 -0.04337 0.01538 -0.00322 0.00864 3.94806 74.68592 -60.91209 -0.00463 0.00000 0.00000 0.00000 + C 4.42305 0.89788 0.87881 -0.00939 0.00883 -0.00539 151.01368 -309.31881 -9.28072 0.00613 0.00000 0.00000 0.00000 +16 +time= 673.000 (fs) Energy= -92.34103 (Hartree) Temperature= 443.070 (Given Temp.= 608.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02100 3.56445 3.57230 0.01564 -0.02438 0.00686 602.15554 344.48709 -822.23926 0.01071 0.00000 0.00000 0.00000 + C 0.88716 4.39520 4.49508 0.03989 0.03440 -0.04826 569.94866 338.98216 1221.45938 0.00001 0.00000 0.00000 0.00000 + C 0.03694 1.74591 1.78731 0.01312 0.02075 0.01818 -60.73913 418.23186 -123.86759 0.00583 0.00000 0.00000 0.00000 + C 0.93139 2.64469 2.70142 0.00204 0.00124 0.00483 -315.67245 -1385.74725 -397.19992 -0.00829 0.00000 0.00000 0.00000 + C 1.82037 -0.06234 1.76646 -0.02855 0.01490 0.03846 207.35061 330.54660 -48.85660 0.00010 0.00000 0.00000 0.00000 + C 2.70205 0.84404 2.68661 -0.02822 0.02109 -0.01004 10.54214 385.36873 885.84069 -0.00039 0.00000 0.00000 0.00000 + C 1.84917 1.74455 3.64076 -0.01622 0.01069 -0.04159 702.02708 -527.57659 -350.69214 -0.00715 0.00000 0.00000 0.00000 + C 2.74360 2.66659 4.48229 -0.01634 -0.01342 -0.02648 -358.86102 5.49343 -884.27092 -0.00125 0.00000 0.00000 0.00000 + C 1.74680 1.83744 -0.02936 0.00324 -0.02815 0.02946 -602.16244 933.62059 81.81345 -0.00604 0.00000 0.00000 0.00000 + C 2.66536 2.73432 0.89850 -0.04590 -0.01083 -0.03737 211.09292 -406.71037 316.12141 -0.00026 0.00000 0.00000 0.00000 + C 1.73329 3.60188 1.76569 0.02410 -0.01747 0.02022 -893.82978 835.09229 -529.35952 0.00146 0.00000 0.00000 0.00000 + C 2.65530 4.50063 2.62238 -0.02961 -0.00531 0.02345 763.84838 -514.72633 891.29090 0.00078 0.00000 0.00000 0.00000 + C 3.47621 1.79479 1.73415 0.04211 -0.01717 0.03315 -932.15391 -51.84407 205.77747 -0.00351 0.00000 0.00000 0.00000 + C 4.38285 2.65971 2.64157 0.02065 0.00818 -0.01169 -89.06478 -485.16421 -386.80256 0.00570 0.00000 0.00000 0.00000 + C 3.52429 0.03310 -0.04363 0.01866 -0.00858 0.00727 68.63864 63.75782 -26.74179 -0.00394 0.00000 0.00000 0.00000 + C 4.42422 0.89504 0.87849 -0.01351 0.01420 -0.00695 116.87953 -283.81174 -32.27301 0.00622 0.00000 0.00000 0.00000 +16 +time= 674.000 (fs) Energy= -92.33900 (Hartree) Temperature= 457.252 (Given Temp.= 608.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02790 3.56700 3.56405 0.01463 -0.03087 0.02171 690.71354 254.84943 -824.56796 0.00927 0.00000 0.00000 0.00000 + C 0.89475 4.40017 4.50573 0.03256 0.03511 -0.05917 759.44531 496.80104 1064.84726 0.00041 0.00000 0.00000 0.00000 + C 0.03686 1.75113 1.78679 0.00941 0.01079 0.02034 -8.07212 521.56774 -51.84211 0.00576 0.00000 0.00000 0.00000 + C 0.92820 2.63035 2.69750 0.00495 0.01672 0.00085 -319.39818 -1433.41100 -391.85563 -0.00748 0.00000 0.00000 0.00000 + C 1.82132 -0.05828 1.76757 -0.02750 0.01045 0.03848 94.69518 405.89813 111.44110 -0.00076 0.00000 0.00000 0.00000 + C 2.70097 0.84893 2.69538 -0.02415 0.01461 -0.01863 -108.23071 488.88094 877.46414 0.00041 0.00000 0.00000 0.00000 + C 1.85577 1.73952 3.63537 -0.02550 0.01191 -0.03692 660.14793 -502.69321 -539.16289 -0.00756 0.00000 0.00000 0.00000 + C 2.73918 2.66608 4.47200 -0.01196 -0.00937 -0.01860 -441.68386 -50.86614 -1029.44836 -0.00261 0.00000 0.00000 0.00000 + C 1.74069 1.84594 -0.02727 0.01357 -0.03790 0.03295 -611.76557 850.56375 209.20090 -0.00559 0.00000 0.00000 0.00000 + C 2.66562 2.72964 0.90021 -0.04943 0.00353 -0.04314 25.45733 -467.87487 170.87217 0.00143 0.00000 0.00000 0.00000 + C 1.72503 3.60981 1.76105 0.03514 -0.03175 0.02890 -826.65140 793.31367 -464.23393 0.00158 0.00000 0.00000 0.00000 + C 2.66198 4.49507 2.63262 -0.03940 0.00568 0.01408 667.93312 -556.76331 1024.21957 0.00181 0.00000 0.00000 0.00000 + C 3.46830 1.79353 1.73769 0.04726 -0.01929 0.03092 -790.56125 -126.17777 353.40929 -0.00437 0.00000 0.00000 0.00000 + C 4.38279 2.65502 2.63706 0.01735 0.01531 -0.01019 -5.72372 -469.23225 -450.69325 0.00477 0.00000 0.00000 0.00000 + C 3.52578 0.03340 -0.04360 0.02088 -0.01403 0.00574 149.58486 29.99318 3.01396 -0.00315 0.00000 0.00000 0.00000 + C 4.42486 0.89269 0.87786 -0.01663 0.01872 -0.00806 64.10954 -234.84931 -62.66425 0.00607 0.00000 0.00000 0.00000 +16 +time= 675.000 (fs) Energy= -92.33629 (Hartree) Temperature= 460.045 (Given Temp.= 608.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03569 3.56835 3.55640 0.01204 -0.03518 0.03421 778.95653 134.73723 -764.96366 0.00739 0.00000 0.00000 0.00000 + C 0.90401 4.40681 4.51430 0.02364 0.03469 -0.06650 925.91416 664.23179 857.07232 0.00076 0.00000 0.00000 0.00000 + C 0.03717 1.75700 1.78711 0.00470 0.00014 0.02039 30.97444 587.44327 32.08609 0.00602 0.00000 0.00000 0.00000 + C 0.92509 2.61617 2.69347 0.00821 0.03206 -0.00242 -311.26366 -1418.59857 -403.32332 -0.00655 0.00000 0.00000 0.00000 + C 1.82114 -0.05363 1.77035 -0.02502 0.00606 0.03560 -17.85763 465.83616 278.15941 -0.00162 0.00000 0.00000 0.00000 + C 2.69882 0.85462 2.70372 -0.01791 0.00637 -0.02632 -214.52579 569.59783 833.28728 0.00128 0.00000 0.00000 0.00000 + C 1.86155 1.73481 3.62821 -0.03515 0.01357 -0.03094 578.02747 -471.94597 -715.56928 -0.00750 0.00000 0.00000 0.00000 + C 2.73409 2.66516 4.46052 -0.00707 -0.00470 -0.00903 -509.60988 -92.25433 -1147.70421 -0.00400 0.00000 0.00000 0.00000 + C 1.73490 1.85318 -0.02371 0.02288 -0.04612 0.03441 -578.68187 724.02518 356.41808 -0.00506 0.00000 0.00000 0.00000 + C 2.66379 2.72493 0.90017 -0.04940 0.01597 -0.04523 -182.19425 -471.12249 -4.11650 0.00322 0.00000 0.00000 0.00000 + C 1.71792 3.61671 1.75744 0.04413 -0.04440 0.03573 -711.01180 690.47090 -360.29335 0.00167 0.00000 0.00000 0.00000 + C 2.66726 4.48952 2.64386 -0.04676 0.01593 0.00450 527.55848 -554.40468 1123.63410 0.00273 0.00000 0.00000 0.00000 + C 3.46208 1.79141 1.74266 0.04947 -0.01945 0.02610 -622.44965 -212.29537 497.67896 -0.00527 0.00000 0.00000 0.00000 + C 4.38346 2.65079 2.63195 0.01405 0.02164 -0.00702 66.87728 -422.86976 -511.00534 0.00360 0.00000 0.00000 0.00000 + C 3.52821 0.03312 -0.04333 0.02166 -0.01893 0.00401 243.10459 -27.87917 27.51402 -0.00227 0.00000 0.00000 0.00000 + C 4.42482 0.89104 0.87687 -0.01832 0.02183 -0.00817 -3.81844 -164.97204 -98.87460 0.00559 0.00000 0.00000 0.00000 +16 +time= 676.000 (fs) Energy= -92.33355 (Hartree) Temperature= 458.927 (Given Temp.= 607.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04430 3.56827 3.54989 0.00788 -0.03685 0.04353 860.33757 -8.10849 -650.86946 0.00518 0.00000 0.00000 0.00000 + C 0.91463 4.41518 4.52041 0.01352 0.03258 -0.06972 1062.00547 836.99089 610.86593 0.00107 0.00000 0.00000 0.00000 + C 0.03768 1.76311 1.78830 -0.00080 -0.01040 0.01797 51.71113 611.46723 119.51502 0.00667 0.00000 0.00000 0.00000 + C 0.92219 2.60277 2.68918 0.01176 0.04637 -0.00458 -289.28016 -1339.54090 -429.34994 -0.00563 0.00000 0.00000 0.00000 + C 1.81990 -0.04853 1.77475 -0.02133 0.00228 0.02978 -124.38275 510.01297 439.49404 -0.00237 0.00000 0.00000 0.00000 + C 2.69584 0.86081 2.71127 -0.00961 -0.00356 -0.03276 -298.85993 619.19961 755.53974 0.00226 0.00000 0.00000 0.00000 + C 1.86607 1.73047 3.61947 -0.04471 0.01574 -0.02380 452.46232 -433.30023 -874.24224 -0.00698 0.00000 0.00000 0.00000 + C 2.72849 2.66400 4.44821 -0.00186 0.00001 0.00182 -559.95685 -115.60872 -1231.10830 -0.00538 0.00000 0.00000 0.00000 + C 1.72985 1.85877 -0.01855 0.03040 -0.05215 0.03324 -505.47810 558.39424 515.80655 -0.00449 0.00000 0.00000 0.00000 + C 2.65981 2.72070 0.89822 -0.04554 0.02549 -0.04318 -398.03401 -422.34507 -194.83231 0.00496 0.00000 0.00000 0.00000 + C 1.71238 3.62202 1.75520 0.05027 -0.05418 0.03987 -553.44097 530.78600 -223.76066 0.00175 0.00000 0.00000 0.00000 + C 2.67077 4.48443 2.65573 -0.05116 0.02440 -0.00453 351.01427 -509.11153 1187.36483 0.00330 0.00000 0.00000 0.00000 + C 3.45769 1.78838 1.74894 0.04865 -0.01728 0.01848 -438.83393 -302.59594 627.63569 -0.00620 0.00000 0.00000 0.00000 + C 4.38475 2.64731 2.62635 0.01117 0.02664 -0.00206 128.46348 -348.24592 -560.67887 0.00234 0.00000 0.00000 0.00000 + C 3.53165 0.03204 -0.04287 0.02064 -0.02261 0.00198 343.78442 -108.67552 45.68515 -0.00125 0.00000 0.00000 0.00000 + C 4.42401 0.89025 0.87550 -0.01829 0.02298 -0.00692 -81.51195 -79.31860 -137.06517 0.00477 0.00000 0.00000 0.00000 +16 +time= 677.000 (fs) Energy= -92.33131 (Hartree) Temperature= 462.046 (Given Temp.= 607.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05358 3.56663 3.54496 0.00220 -0.03568 0.04930 928.07442 -163.73571 -493.34526 0.00264 0.00000 0.00000 0.00000 + C 0.92625 4.42527 4.52382 0.00268 0.02841 -0.06852 1161.69065 1008.41129 341.69394 0.00139 0.00000 0.00000 0.00000 + C 0.03819 1.76904 1.79031 -0.00681 -0.01986 0.01317 50.15534 592.46859 200.38234 0.00762 0.00000 0.00000 0.00000 + C 0.91968 2.59079 2.68452 0.01547 0.05884 -0.00532 -251.62463 -1197.96497 -465.79236 -0.00469 0.00000 0.00000 0.00000 + C 1.81770 -0.04312 1.78058 -0.01665 -0.00042 0.02139 -219.65430 540.39037 583.11128 -0.00301 0.00000 0.00000 0.00000 + C 2.69232 0.86711 2.71775 0.00025 -0.01478 -0.03764 -351.72052 629.33950 648.12959 0.00342 0.00000 0.00000 0.00000 + C 1.86889 1.72663 3.60937 -0.05352 0.01849 -0.01578 281.90950 -384.28758 -1009.74159 -0.00602 0.00000 0.00000 0.00000 + C 2.72258 2.66280 4.43548 0.00336 0.00425 0.01335 -590.70026 -120.09780 -1272.94862 -0.00669 0.00000 0.00000 0.00000 + C 1.72587 1.86238 -0.01178 0.03563 -0.05553 0.02881 -397.94347 361.11790 677.08929 -0.00386 0.00000 0.00000 0.00000 + C 2.65375 2.71739 0.89437 -0.03788 0.03153 -0.03682 -606.49227 -331.76474 -384.60103 0.00646 0.00000 0.00000 0.00000 + C 1.70874 3.62526 1.75456 0.05303 -0.06017 0.04092 -364.02704 323.83560 -64.40199 0.00180 0.00000 0.00000 0.00000 + C 2.67226 4.48017 2.66790 -0.05223 0.03013 -0.01241 149.15357 -426.64594 1216.48325 0.00335 0.00000 0.00000 0.00000 + C 3.45517 1.78451 1.75625 0.04507 -0.01280 0.00843 -251.61990 -387.55728 731.21169 -0.00712 0.00000 0.00000 0.00000 + C 4.38655 2.64481 2.62043 0.00890 0.02979 0.00471 180.52937 -249.79731 -591.80213 0.00112 0.00000 0.00000 0.00000 + C 3.53610 0.02995 -0.04231 0.01765 -0.02448 -0.00027 444.47206 -208.27592 56.10504 -0.00001 0.00000 0.00000 0.00000 + C 4.42238 0.89039 0.87379 -0.01638 0.02184 -0.00411 -162.20252 14.56400 -171.57342 0.00358 0.00000 0.00000 0.00000 +16 +time= 678.000 (fs) Energy= -92.32975 (Hartree) Temperature= 474.821 (Given Temp.= 607.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06333 3.56342 3.54190 -0.00459 -0.03179 0.05155 975.36278 -320.93140 -305.42032 -0.00022 0.00000 0.00000 0.00000 + C 0.93845 4.43697 4.52449 -0.00854 0.02164 -0.06282 1220.61077 1169.89386 66.85197 0.00173 0.00000 0.00000 0.00000 + C 0.03842 1.77437 1.79295 -0.01295 -0.02750 0.00633 23.28883 533.18635 264.41140 0.00881 0.00000 0.00000 0.00000 + C 0.91771 2.58080 2.67945 0.01910 0.06882 -0.00471 -196.90514 -998.86772 -507.21339 -0.00374 0.00000 0.00000 0.00000 + C 1.81471 -0.03751 1.78755 -0.01110 -0.00185 0.01087 -299.15263 560.97579 697.58836 -0.00355 0.00000 0.00000 0.00000 + C 2.68867 0.87304 2.72291 0.01083 -0.02651 -0.04067 -365.33490 592.97363 516.19031 0.00486 0.00000 0.00000 0.00000 + C 1.86957 1.72341 3.59820 -0.06079 0.02169 -0.00722 67.48426 -321.96864 -1117.66100 -0.00468 0.00000 0.00000 0.00000 + C 2.71657 2.66173 4.42279 0.00813 0.00754 0.02481 -601.04931 -106.98128 -1268.81699 -0.00783 0.00000 0.00000 0.00000 + C 1.72322 1.86379 -0.00351 0.03829 -0.05582 0.02091 -264.17748 141.77727 826.72019 -0.00311 0.00000 0.00000 0.00000 + C 2.64583 2.71526 0.88882 -0.02677 0.03399 -0.02667 -791.50586 -212.26631 -555.58205 0.00754 0.00000 0.00000 0.00000 + C 1.70719 3.62609 1.75562 0.05227 -0.06182 0.03870 -155.43686 83.40311 105.83144 0.00181 0.00000 0.00000 0.00000 + C 2.67160 4.47700 2.68004 -0.04983 0.03263 -0.01883 -65.33201 -316.94216 1214.37155 0.00270 0.00000 0.00000 0.00000 + C 3.45445 1.77993 1.76422 0.03924 -0.00641 -0.00335 -72.01503 -457.41419 797.08491 -0.00792 0.00000 0.00000 0.00000 + C 4.38881 2.64347 2.61447 0.00738 0.03081 0.01290 225.31216 -134.24586 -596.08449 0.00004 0.00000 0.00000 0.00000 + C 3.54147 0.02675 -0.04174 0.01267 -0.02415 -0.00265 537.04774 -320.02653 57.48055 0.00154 0.00000 0.00000 0.00000 + C 4.42000 0.89147 0.87183 -0.01270 0.01842 0.00018 -238.19731 107.43407 -195.75244 0.00202 0.00000 0.00000 0.00000 +16 +time= 679.000 (fs) Energy= -92.32868 (Hartree) Temperature= 497.917 (Given Temp.= 606.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07330 3.55874 3.54090 -0.01200 -0.02549 0.05053 996.60907 -468.44319 -100.41534 -0.00330 0.00000 0.00000 0.00000 + C 0.95081 4.45007 4.52254 -0.01987 0.01209 -0.05296 1235.43980 1310.26362 -195.34386 0.00207 0.00000 0.00000 0.00000 + C 0.03811 1.77877 1.79598 -0.01878 -0.03259 -0.00189 -30.57954 439.49725 302.36262 0.01018 0.00000 0.00000 0.00000 + C 0.91646 2.57330 2.67397 0.02213 0.07569 -0.00292 -124.67067 -750.06135 -548.14894 -0.00279 0.00000 0.00000 0.00000 + C 1.81112 -0.03174 1.79528 -0.00488 -0.00194 -0.00111 -358.69024 576.73194 772.83289 -0.00397 0.00000 0.00000 0.00000 + C 2.68532 0.87810 2.72658 0.02106 -0.03768 -0.04176 -335.06329 505.95976 366.29878 0.00663 0.00000 0.00000 0.00000 + C 1.86770 1.72097 3.58625 -0.06560 0.02504 0.00140 -186.47445 -243.78263 -1194.69403 -0.00306 0.00000 0.00000 0.00000 + C 2.71065 2.66093 4.41062 0.01203 0.00951 0.03557 -592.03493 -79.56964 -1216.98326 -0.00881 0.00000 0.00000 0.00000 + C 1.72209 1.86292 0.00599 0.03856 -0.05278 0.00952 -113.75725 -87.84339 949.72763 -0.00215 0.00000 0.00000 0.00000 + C 2.63646 2.71449 0.88190 -0.01300 0.03322 -0.01353 -937.78468 -77.58691 -691.22333 0.00805 0.00000 0.00000 0.00000 + C 1.70777 3.62435 1.75836 0.04811 -0.05898 0.03356 58.50945 -173.95474 273.80323 0.00181 0.00000 0.00000 0.00000 + C 2.66882 4.47507 2.69190 -0.04409 0.03162 -0.02367 -278.56218 -192.39007 1185.84258 0.00126 0.00000 0.00000 0.00000 + C 3.45536 1.77490 1.77239 0.03202 0.00113 -0.01588 90.44488 -503.53914 816.46204 -0.00854 0.00000 0.00000 0.00000 + C 4.39146 2.64337 2.60880 0.00635 0.02959 0.02191 265.72145 -9.74905 -566.39732 -0.00086 0.00000 0.00000 0.00000 + C 3.54759 0.02240 -0.04125 0.00600 -0.02142 -0.00488 612.81979 -435.27673 48.87971 0.00336 0.00000 0.00000 0.00000 + C 4.41698 0.89337 0.86980 -0.00763 0.01296 0.00560 -301.92722 189.74429 -203.00340 0.00013 0.00000 0.00000 0.00000 +16 +time= 680.000 (fs) Energy= -92.32764 (Hartree) Temperature= 527.432 (Given Temp.= 606.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08318 3.55278 3.54199 -0.01938 -0.01726 0.04667 988.07978 -595.91411 108.78980 -0.00656 0.00000 0.00000 0.00000 + C 0.96285 4.46424 4.51827 -0.03120 -0.00017 -0.03951 1203.80949 1416.85145 -427.09906 0.00238 0.00000 0.00000 0.00000 + C 0.03700 1.78197 1.79905 -0.02369 -0.03468 -0.01067 -111.26854 320.54326 307.32132 0.01162 0.00000 0.00000 0.00000 + C 0.91610 2.56868 2.66813 0.02396 0.07897 -0.00032 -36.63458 -462.27452 -583.56926 -0.00189 0.00000 0.00000 0.00000 + C 1.80718 -0.02581 1.80329 0.00190 -0.00096 -0.01386 -394.58606 592.99646 801.03745 -0.00423 0.00000 0.00000 0.00000 + C 2.68271 0.88178 2.72863 0.02971 -0.04712 -0.04072 -260.45090 368.31458 205.64658 0.00867 0.00000 0.00000 0.00000 + C 1.86299 1.71949 3.57386 -0.06699 0.02789 0.00971 -471.44786 -148.38585 -1239.30618 -0.00137 0.00000 0.00000 0.00000 + C 2.70498 2.66051 4.39944 0.01464 0.00992 0.04499 -566.46073 -42.79525 -1118.26959 -0.00959 0.00000 0.00000 0.00000 + C 1.72253 1.85977 0.01629 0.03674 -0.04626 -0.00482 44.09974 -314.41036 1030.33167 -0.00077 0.00000 0.00000 0.00000 + C 2.62613 2.71508 0.87413 0.00259 0.02964 0.00139 -1032.52125 59.38749 -777.49519 0.00787 0.00000 0.00000 0.00000 + C 1.71041 3.62005 1.76263 0.04116 -0.05190 0.02614 264.00719 -430.34250 427.23399 0.00193 0.00000 0.00000 0.00000 + C 2.66405 4.47440 2.70326 -0.03528 0.02719 -0.02713 -476.62311 -67.03748 1136.31712 -0.00099 0.00000 0.00000 0.00000 + C 3.45765 1.76970 1.78023 0.02421 0.00905 -0.02801 229.35286 -520.09571 784.16877 -0.00888 0.00000 0.00000 0.00000 + C 4.39450 2.64452 2.60383 0.00560 0.02619 0.03087 303.68221 114.79010 -497.76055 -0.00162 0.00000 0.00000 0.00000 + C 3.55423 0.01696 -0.04094 -0.00195 -0.01643 -0.00653 664.00278 -544.16386 30.49763 0.00534 0.00000 0.00000 0.00000 + C 4.41351 0.89589 0.86792 -0.00173 0.00611 0.01140 -347.04101 252.53630 -187.84450 -0.00191 0.00000 0.00000 0.00000 +16 +time= 681.000 (fs) Energy= -92.32610 (Hartree) Temperature= 556.703 (Given Temp.= 606.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09266 3.54583 3.54509 -0.02616 -0.00766 0.04049 948.44819 -694.36880 310.62614 -0.00991 0.00000 0.00000 0.00000 + C 0.97408 4.47900 4.51215 -0.04235 -0.01482 -0.02318 1123.52733 1476.73699 -612.12209 0.00260 0.00000 0.00000 0.00000 + C 0.03484 1.78385 1.80180 -0.02722 -0.03351 -0.01910 -216.16945 187.75596 275.54287 0.01289 0.00000 0.00000 0.00000 + C 0.91672 2.56719 2.66203 0.02381 0.07829 0.00271 62.91275 -148.63572 -609.79560 -0.00097 0.00000 0.00000 0.00000 + C 1.80314 -0.01967 1.81106 0.00910 0.00062 -0.02651 -403.51967 614.28576 776.89984 -0.00426 0.00000 0.00000 0.00000 + C 2.68125 0.88363 2.72906 0.03573 -0.05361 -0.03749 -146.21400 185.06291 42.58184 0.01079 0.00000 0.00000 0.00000 + C 1.85524 1.71912 3.56134 -0.06405 0.02963 0.01712 -774.61449 -37.00640 -1251.26642 0.00020 0.00000 0.00000 0.00000 + C 2.69969 2.66048 4.38968 0.01564 0.00887 0.05247 -528.97063 -2.75788 -976.04760 -0.01014 0.00000 0.00000 0.00000 + C 1.72454 1.85454 0.02683 0.03343 -0.03636 -0.02122 201.06732 -523.26697 1054.20348 0.00114 0.00000 0.00000 0.00000 + C 2.61547 2.71695 0.86608 0.01892 0.02377 0.01683 -1065.84941 187.04857 -804.79791 0.00707 0.00000 0.00000 0.00000 + C 1.71490 3.61337 1.76819 0.03215 -0.04109 0.01731 449.05545 -668.00341 556.03113 0.00221 0.00000 0.00000 0.00000 + C 2.65759 4.47485 2.71397 -0.02398 0.01981 -0.02958 -646.09876 44.85855 1070.48618 -0.00385 0.00000 0.00000 0.00000 + C 3.46106 1.76466 1.78722 0.01661 0.01658 -0.03864 341.33151 -504.17255 699.55604 -0.00891 0.00000 0.00000 0.00000 + C 4.39790 2.64682 2.59994 0.00488 0.02097 0.03878 340.26515 230.25485 -388.61625 -0.00228 0.00000 0.00000 0.00000 + C 3.56108 0.01059 -0.04090 -0.01049 -0.00955 -0.00710 684.12086 -636.89309 4.35311 0.00729 0.00000 0.00000 0.00000 + C 4.40982 0.89878 0.86645 0.00426 -0.00149 0.01676 -369.29214 289.10122 -147.63476 -0.00386 0.00000 0.00000 0.00000 +16 +time= 682.000 (fs) Energy= -92.32365 (Hartree) Temperature= 578.936 (Given Temp.= 605.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10145 3.53827 3.55005 -0.03188 0.00271 0.03255 878.76615 -756.74083 495.11898 -0.01338 0.00000 0.00000 0.00000 + C 0.98401 4.49378 4.50478 -0.05321 -0.03119 -0.00503 992.99625 1477.65669 -736.30358 0.00281 0.00000 0.00000 0.00000 + C 0.03143 1.78439 1.80387 -0.02896 -0.02917 -0.02628 -340.53525 54.20081 206.86161 0.01354 0.00000 0.00000 0.00000 + C 0.91839 2.56895 2.65579 0.02103 0.07358 0.00584 166.10475 175.48884 -624.53999 0.00016 0.00000 0.00000 0.00000 + C 1.79932 -0.01324 1.81805 0.01639 0.00218 -0.03822 -382.52994 643.25856 698.50256 -0.00399 0.00000 0.00000 0.00000 + C 2.68123 0.88330 2.72792 0.03838 -0.05623 -0.03218 -1.66516 -33.52560 -113.84264 0.01282 0.00000 0.00000 0.00000 + C 1.84446 1.71998 3.54902 -0.05630 0.02967 0.02339 -1078.59359 86.44346 -1232.77560 0.00130 0.00000 0.00000 0.00000 + C 2.69484 2.66082 4.38171 0.01484 0.00647 0.05767 -485.79787 34.46729 -796.40997 -0.01038 0.00000 0.00000 0.00000 + C 1.72805 1.84754 0.03693 0.02930 -0.02333 -0.03836 350.84532 -699.48681 1010.12041 0.00351 0.00000 0.00000 0.00000 + C 2.60515 2.71991 0.85840 0.03496 0.01601 0.03146 -1031.92737 295.40174 -768.30541 0.00586 0.00000 0.00000 0.00000 + C 1.72095 3.60467 1.77472 0.02193 -0.02727 0.00794 604.11846 -870.46250 653.18894 0.00257 0.00000 0.00000 0.00000 + C 2.64984 4.47615 2.72389 -0.01086 0.01014 -0.03150 -775.29603 130.32580 991.75445 -0.00686 0.00000 0.00000 0.00000 + C 3.46533 1.76010 1.79289 0.00984 0.02305 -0.04681 426.11461 -456.00744 566.57807 -0.00860 0.00000 0.00000 0.00000 + C 4.40166 2.65011 2.59752 0.00404 0.01428 0.04457 375.45844 328.61993 -241.48681 -0.00290 0.00000 0.00000 0.00000 + C 3.56777 0.00354 -0.04115 -0.01899 -0.00134 -0.00614 669.20729 -704.79560 -25.34397 0.00895 0.00000 0.00000 0.00000 + C 4.40615 0.90173 0.86561 0.00980 -0.00914 0.02093 -367.26608 295.15567 -83.11704 -0.00543 0.00000 0.00000 0.00000 +16 +time= 683.000 (fs) Energy= -92.32015 (Hartree) Temperature= 589.370 (Given Temp.= 605.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10927 3.53048 3.55659 -0.03626 0.01332 0.02336 782.05006 -778.13214 654.09332 -0.01694 0.00000 0.00000 0.00000 + C 0.99212 4.50788 4.49689 -0.06331 -0.04811 0.01355 811.10917 1409.72661 -789.38155 0.00298 0.00000 0.00000 0.00000 + C 0.02666 1.78372 1.80492 -0.02875 -0.02211 -0.03163 -477.68147 -66.78809 104.85243 0.01339 0.00000 0.00000 0.00000 + C 0.92101 2.57388 2.64952 0.01525 0.06505 0.00894 262.05144 493.77107 -626.84568 0.00169 0.00000 0.00000 0.00000 + C 1.79602 -0.00644 1.82372 0.02333 0.00294 -0.04819 -329.93104 680.17431 567.32007 -0.00347 0.00000 0.00000 0.00000 + C 2.68283 0.88057 2.72538 0.03742 -0.05448 -0.02524 160.30792 -272.58621 -254.64605 0.01467 0.00000 0.00000 0.00000 + C 1.83082 1.72214 3.53714 -0.04379 0.02761 0.02851 -1363.15004 215.39277 -1187.26821 0.00170 0.00000 0.00000 0.00000 + C 2.69039 2.66146 4.37584 0.01234 0.00323 0.06027 -444.21118 63.17843 -587.21339 -0.01035 0.00000 0.00000 0.00000 + C 1.73294 1.83926 0.04585 0.02471 -0.00791 -0.05452 489.71720 -828.41223 891.83060 0.00624 0.00000 0.00000 0.00000 + C 2.59586 2.72366 0.85171 0.04974 0.00681 0.04411 -928.98658 375.70405 -668.63617 0.00449 0.00000 0.00000 0.00000 + C 1.72817 3.59443 1.78187 0.01143 -0.01129 -0.00114 722.80229 -1023.41298 715.04562 0.00294 0.00000 0.00000 0.00000 + C 2.64129 4.47794 2.73290 0.00336 -0.00104 -0.03341 -854.78871 178.67439 901.65403 -0.00962 0.00000 0.00000 0.00000 + C 3.47019 1.75631 1.79682 0.00426 0.02803 -0.05190 486.02595 -378.50199 393.41818 -0.00797 0.00000 0.00000 0.00000 + C 4.40574 2.65414 2.59689 0.00316 0.00668 0.04749 408.68430 403.03589 -63.62466 -0.00353 0.00000 0.00000 0.00000 + C 3.57395 -0.00387 -0.04168 -0.02684 0.00752 -0.00330 617.86349 -741.05233 -52.32990 0.01012 0.00000 0.00000 0.00000 + C 4.40273 0.90443 0.86563 0.01438 -0.01611 0.02330 -341.86281 269.22844 1.73136 -0.00634 0.00000 0.00000 0.00000 +16 +time= 684.000 (fs) Energy= -92.31580 (Hartree) Temperature= 587.144 (Given Temp.= 605.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11590 3.52293 3.56440 -0.03908 0.02356 0.01343 662.69037 -755.66638 781.10020 -0.02037 0.00000 0.00000 0.00000 + C 0.99791 4.52055 4.48923 -0.07198 -0.06401 0.03072 578.74510 1267.61141 -766.42869 0.00293 0.00000 0.00000 0.00000 + C 0.02046 1.78209 1.80468 -0.02657 -0.01303 -0.03467 -619.98547 -163.13311 -24.24660 0.01257 0.00000 0.00000 0.00000 + C 0.92438 2.58178 2.64336 0.00650 0.05313 0.01187 337.71210 789.93874 -616.32487 0.00372 0.00000 0.00000 0.00000 + C 1.79356 0.00078 1.82760 0.02938 0.00232 -0.05571 -245.81764 722.08976 388.30142 -0.00274 0.00000 0.00000 0.00000 + C 2.68609 0.87542 2.72165 0.03319 -0.04839 -0.01739 325.19965 -514.60417 -372.35765 0.01616 0.00000 0.00000 0.00000 + C 1.81475 1.72555 3.52596 -0.02725 0.02341 0.03264 -1607.37721 341.33730 -1118.40458 0.00144 0.00000 0.00000 0.00000 + C 2.68628 2.66225 4.37226 0.00840 -0.00040 0.06023 -411.45766 79.53875 -358.14219 -0.01007 0.00000 0.00000 0.00000 + C 1.73910 1.83028 0.05285 0.01969 0.00879 -0.06788 615.24655 -897.80583 700.15363 0.00902 0.00000 0.00000 0.00000 + C 2.58827 2.72787 0.84660 0.06251 -0.00356 0.05393 -759.30834 420.74180 -511.36739 0.00313 0.00000 0.00000 0.00000 + C 1.73620 3.58328 1.78928 0.00141 0.00600 -0.00944 802.34988 -1115.53564 741.18241 0.00328 0.00000 0.00000 0.00000 + C 2.63251 4.47976 2.74090 0.01789 -0.01278 -0.03572 -877.78123 181.98623 799.57678 -0.01199 0.00000 0.00000 0.00000 + C 3.47544 1.75355 1.79873 -0.00008 0.03133 -0.05352 524.99302 -276.56427 191.20735 -0.00706 0.00000 0.00000 0.00000 + C 4.41014 2.65863 2.59823 0.00241 -0.00108 0.04693 439.64746 448.69004 134.17644 -0.00424 0.00000 0.00000 0.00000 + C 3.57926 -0.01128 -0.04236 -0.03352 0.01630 0.00143 531.18794 -741.46465 -68.58531 0.01083 0.00000 0.00000 0.00000 + C 4.39977 0.90656 0.86663 0.01778 -0.02188 0.02344 -296.04453 212.84002 100.15906 -0.00660 0.00000 0.00000 0.00000 +16 +time= 685.000 (fs) Energy= -92.31116 (Hartree) Temperature= 576.394 (Given Temp.= 604.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12116 3.51604 3.57312 -0.04052 0.03299 0.00333 526.25753 -688.93859 871.73644 -0.02335 0.00000 0.00000 0.00000 + C 1.00091 4.53108 4.48253 -0.07820 -0.07710 0.04454 299.65597 1052.44788 -670.06416 0.00257 0.00000 0.00000 0.00000 + C 0.01286 1.77984 1.80296 -0.02290 -0.00298 -0.03524 -759.38783 -225.19019 -171.83620 0.01116 0.00000 0.00000 0.00000 + C 0.92818 2.59227 2.63742 -0.00465 0.03875 0.01478 379.69673 1048.85411 -593.08943 0.00619 0.00000 0.00000 0.00000 + C 1.79223 0.00842 1.82930 0.03387 -0.00021 -0.06007 -132.59315 763.39895 169.79689 -0.00188 0.00000 0.00000 0.00000 + C 2.69088 0.86801 2.71703 0.02643 -0.03845 -0.00949 479.40400 -741.34310 -462.09116 0.01713 0.00000 0.00000 0.00000 + C 1.79682 1.73010 3.51567 -0.00798 0.01741 0.03610 -1792.63224 455.14705 -1029.27922 0.00072 0.00000 0.00000 0.00000 + C 2.68234 2.66307 4.37107 0.00339 -0.00393 0.05749 -394.04746 81.40243 -119.35836 -0.00951 0.00000 0.00000 0.00000 + C 1.74635 1.82129 0.05729 0.01388 0.02529 -0.07653 725.04690 -899.68409 443.78087 0.01140 0.00000 0.00000 0.00000 + C 2.58299 2.73211 0.84354 0.07277 -0.01459 0.06034 -528.46412 424.09146 -305.88163 0.00188 0.00000 0.00000 0.00000 + C 1.74463 3.57189 1.79662 -0.00753 0.02363 -0.01662 843.03120 -1138.67351 733.48603 0.00356 0.00000 0.00000 0.00000 + C 2.62411 4.48112 2.74773 0.03193 -0.02408 -0.03863 -840.59864 135.97420 683.38973 -0.01382 0.00000 0.00000 0.00000 + C 3.48091 1.75198 1.79847 -0.00310 0.03283 -0.05152 547.32460 -156.17234 -26.63841 -0.00591 0.00000 0.00000 0.00000 + C 4.41483 2.66326 2.60161 0.00211 -0.00837 0.04278 468.80317 463.72036 338.19543 -0.00501 0.00000 0.00000 0.00000 + C 3.58338 -0.01833 -0.04302 -0.03875 0.02426 0.00792 412.50526 -704.79257 -65.60677 0.01120 0.00000 0.00000 0.00000 + C 4.39743 0.90785 0.86867 0.01998 -0.02601 0.02139 -234.00191 129.75795 203.45996 -0.00634 0.00000 0.00000 0.00000 +16 +time= 686.000 (fs) Energy= -92.30705 (Hartree) Temperature= 566.205 (Given Temp.= 604.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12494 3.51024 3.58235 -0.04078 0.04112 -0.00648 377.87476 -579.51500 923.72730 -0.02547 0.00000 0.00000 0.00000 + C 1.00073 4.53881 4.47741 -0.08075 -0.08569 0.05319 -17.81722 772.82835 -511.32403 0.00175 0.00000 0.00000 0.00000 + C 0.00397 1.77737 1.79968 -0.01802 0.00693 -0.03333 -889.52819 -247.49022 -328.36237 0.00921 0.00000 0.00000 0.00000 + C 0.93194 2.60486 2.63186 -0.01725 0.02274 0.01776 376.45594 1258.53451 -556.70100 0.00892 0.00000 0.00000 0.00000 + C 1.79228 0.01638 1.82853 0.03622 -0.00494 -0.06085 4.50023 796.01436 -76.74084 -0.00093 0.00000 0.00000 0.00000 + C 2.69700 0.85865 2.71181 0.01815 -0.02539 -0.00229 611.83806 -936.02015 -522.54385 0.01730 0.00000 0.00000 0.00000 + C 1.77778 1.73559 3.50645 0.01230 0.01004 0.03909 -1904.85731 548.74032 -921.89660 -0.00006 0.00000 0.00000 0.00000 + C 2.67837 2.66375 4.37225 -0.00219 -0.00678 0.05208 -397.13033 68.51111 118.17334 -0.00857 0.00000 0.00000 0.00000 + C 1.75450 1.81297 0.05869 0.00659 0.03984 -0.07890 815.19300 -831.98625 139.71171 0.01307 0.00000 0.00000 0.00000 + C 2.58054 2.73592 0.84289 0.08021 -0.02591 0.06311 -244.32431 381.12671 -64.47056 0.00081 0.00000 0.00000 0.00000 + C 1.75311 3.56101 1.80357 -0.01488 0.04058 -0.02264 847.87082 -1088.44864 695.18830 0.00370 0.00000 0.00000 0.00000 + C 2.61668 4.48152 2.75323 0.04478 -0.03395 -0.04214 -742.60750 40.33989 549.90599 -0.01499 0.00000 0.00000 0.00000 + C 3.48649 1.75174 1.79601 -0.00493 0.03250 -0.04602 557.94107 -24.16418 -245.63613 -0.00456 0.00000 0.00000 0.00000 + C 4.41981 2.66775 2.60695 0.00245 -0.01450 0.03528 498.00567 448.77876 533.56796 -0.00575 0.00000 0.00000 0.00000 + C 3.58605 -0.02466 -0.04337 -0.04218 0.03070 0.01559 266.60505 -632.95497 -35.16339 0.01129 0.00000 0.00000 0.00000 + C 4.39583 0.90811 0.87169 0.02097 -0.02824 0.01730 -160.01973 25.70541 302.56418 -0.00571 0.00000 0.00000 0.00000 +16 +time= 687.000 (fs) Energy= -92.30432 (Hartree) Temperature= 568.596 (Given Temp.= 604.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12716 3.50593 3.59172 -0.04014 0.04762 -0.01557 221.99431 -430.98213 936.69835 -0.02648 0.00000 0.00000 0.00000 + C 0.99713 4.54326 4.47432 -0.07874 -0.08848 0.05544 -359.98373 444.94251 -309.23507 0.00043 0.00000 0.00000 0.00000 + C -0.00608 1.77508 1.79484 -0.01252 0.01560 -0.02898 -1004.92260 -228.83593 -483.79800 0.00693 0.00000 0.00000 0.00000 + C 0.93514 2.61896 2.62679 -0.03012 0.00635 0.02082 319.92921 1410.14634 -506.30306 0.01171 0.00000 0.00000 0.00000 + C 1.79385 0.02448 1.82516 0.03601 -0.01167 -0.05783 157.56865 810.34427 -337.42938 0.00009 0.00000 0.00000 0.00000 + C 2.70415 0.84781 2.70625 0.00920 -0.01007 0.00352 715.18827 -1084.15101 -555.37237 0.01655 0.00000 0.00000 0.00000 + C 1.75841 1.74174 3.49847 0.03202 0.00183 0.04179 -1936.72633 615.52496 -797.38450 -0.00075 0.00000 0.00000 0.00000 + C 2.67413 2.66418 4.37568 -0.00790 -0.00861 0.04418 -424.00993 43.13914 343.24042 -0.00725 0.00000 0.00000 0.00000 + C 1.76328 1.80597 0.05681 -0.00251 0.05085 -0.07439 878.66342 -699.94218 -187.73399 0.01385 0.00000 0.00000 0.00000 + C 2.58138 2.73881 0.84489 0.08469 -0.03670 0.06226 83.66759 288.61749 199.15994 -0.00002 0.00000 0.00000 0.00000 + C 1.76133 3.55136 1.80987 -0.02030 0.05574 -0.02756 822.04250 -964.51690 629.84144 0.00361 0.00000 0.00000 0.00000 + C 2.61082 4.48051 2.75719 0.05558 -0.04143 -0.04606 -586.18297 -101.09097 395.80490 -0.01553 0.00000 0.00000 0.00000 + C 3.49210 1.75287 1.79150 -0.00547 0.03049 -0.03736 561.42822 112.34715 -451.06306 -0.00311 0.00000 0.00000 0.00000 + C 4.42511 2.67183 2.61401 0.00338 -0.01892 0.02506 530.04612 407.45331 705.87863 -0.00640 0.00000 0.00000 0.00000 + C 3.58705 -0.02997 -0.04308 -0.04365 0.03500 0.02361 99.91013 -530.77725 28.95901 0.01118 0.00000 0.00000 0.00000 + C 4.39504 0.90719 0.87558 0.02094 -0.02840 0.01143 -78.61286 -92.21879 388.73675 -0.00482 0.00000 0.00000 0.00000 +16 +time= 688.000 (fs) Energy= -92.30358 (Hartree) Temperature= 595.176 (Given Temp.= 603.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12778 3.50345 3.60084 -0.03888 0.05207 -0.02356 62.05338 -248.53836 912.13360 -0.02627 0.00000 0.00000 0.00000 + C 0.99004 4.54417 4.47343 -0.07184 -0.08506 0.05116 -708.70693 90.89348 -88.68880 -0.00123 0.00000 0.00000 0.00000 + C -0.01710 1.77335 1.78856 -0.00655 0.02208 -0.02242 -1102.25920 -172.79447 -627.70229 0.00457 0.00000 0.00000 0.00000 + C 0.93721 2.63395 2.62239 -0.04189 -0.00932 0.02389 206.61931 1499.37309 -440.76206 0.01424 0.00000 0.00000 0.00000 + C 1.79702 0.03245 1.81919 0.03306 -0.02016 -0.05094 316.54939 796.96867 -596.79439 0.00112 0.00000 0.00000 0.00000 + C 2.71201 0.83607 2.70060 0.00035 0.00658 0.00775 785.47498 -1174.29594 -565.08007 0.01497 0.00000 0.00000 0.00000 + C 1.73954 1.74825 3.49191 0.04981 -0.00682 0.04409 -1886.95045 650.62583 -656.03554 -0.00127 0.00000 0.00000 0.00000 + C 2.66937 2.66427 4.38113 -0.01323 -0.00920 0.03403 -476.19958 8.85557 544.97732 -0.00552 0.00000 0.00000 0.00000 + C 1.77235 1.80081 0.05170 -0.01317 0.05723 -0.06327 906.70043 -515.74203 -510.45853 0.01363 0.00000 0.00000 0.00000 + C 2.58583 2.74027 0.84959 0.08591 -0.04613 0.05801 445.10700 146.45391 470.95476 -0.00059 0.00000 0.00000 0.00000 + C 1.76905 3.54365 1.81528 -0.02377 0.06790 -0.03138 772.38815 -771.30520 541.05354 0.00325 0.00000 0.00000 0.00000 + C 2.60705 4.47771 2.75937 0.06358 -0.04558 -0.04980 -377.29326 -280.39271 218.51629 -0.01552 0.00000 0.00000 0.00000 + C 3.49773 1.75533 1.78521 -0.00475 0.02675 -0.02599 562.93121 246.34631 -628.94255 -0.00155 0.00000 0.00000 0.00000 + C 4.43079 2.67528 2.62243 0.00463 -0.02114 0.01302 567.57903 345.69855 842.81737 -0.00688 0.00000 0.00000 0.00000 + C 3.58625 -0.03403 -0.04178 -0.04288 0.03674 0.03119 -80.27919 -406.06367 129.90873 0.01093 0.00000 0.00000 0.00000 + C 4.39510 0.90503 0.88012 0.01996 -0.02644 0.00434 6.28572 -216.08302 454.10262 -0.00389 0.00000 0.00000 0.00000 +16 +time= 689.000 (fs) Energy= -92.30497 (Hartree) Temperature= 653.289 (Given Temp.= 603.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12678 3.50305 3.60937 -0.03728 0.05395 -0.03006 -99.57747 -39.33542 852.80344 -0.02489 0.00000 0.00000 0.00000 + C 0.97961 4.54152 4.47467 -0.06053 -0.07576 0.04116 -1043.66527 -264.41167 123.56356 -0.00284 0.00000 0.00000 0.00000 + C -0.02889 1.77248 1.78106 -0.00040 0.02571 -0.01380 -1178.71038 -86.96800 -750.18913 0.00215 0.00000 0.00000 0.00000 + C 0.93760 2.64922 2.61879 -0.05132 -0.02329 0.02677 38.63555 1526.33307 -359.29427 0.01609 0.00000 0.00000 0.00000 + C 1.80172 0.03992 1.81081 0.02744 -0.02973 -0.04045 470.12237 747.08032 -838.45032 0.00195 0.00000 0.00000 0.00000 + C 2.72022 0.82408 2.69503 -0.00806 0.02372 0.01023 821.56370 -1198.21360 -557.32400 0.01277 0.00000 0.00000 0.00000 + C 1.72194 1.75476 3.48693 0.06438 -0.01540 0.04564 -1759.85825 650.67974 -498.70760 -0.00156 0.00000 0.00000 0.00000 + C 2.66383 2.66398 4.38826 -0.01787 -0.00855 0.02194 -553.22624 -29.50605 712.81417 -0.00340 0.00000 0.00000 0.00000 + C 1.78126 1.79784 0.04370 -0.02420 0.05839 -0.04697 890.98997 -296.55583 -800.40844 0.01238 0.00000 0.00000 0.00000 + C 2.59411 2.73985 0.85696 0.08349 -0.05313 0.05067 827.72707 -41.87612 736.86849 -0.00094 0.00000 0.00000 0.00000 + C 1.77611 3.53846 1.81960 -0.02536 0.07584 -0.03401 705.94583 -518.30066 432.32235 0.00266 0.00000 0.00000 0.00000 + C 2.60579 4.47286 2.75955 0.06803 -0.04560 -0.05275 -125.35840 -485.26443 17.68483 -0.01492 0.00000 0.00000 0.00000 + C 3.50341 1.75903 1.77755 -0.00259 0.02136 -0.01255 567.60915 370.38956 -766.57014 0.00025 0.00000 0.00000 0.00000 + C 4.43691 2.67800 2.63178 0.00571 -0.02088 0.00018 612.12739 271.77200 935.01171 -0.00708 0.00000 0.00000 0.00000 + C 3.58359 -0.03671 -0.03911 -0.03982 0.03563 0.03729 -265.13264 -268.60949 267.40180 0.01050 0.00000 0.00000 0.00000 + C 4.39601 0.90165 0.88505 0.01819 -0.02245 -0.00337 90.80762 -337.21343 492.47354 -0.00312 0.00000 0.00000 0.00000 +16 +time= 690.000 (fs) Energy= -92.30808 (Hartree) Temperature= 743.783 (Given Temp.= 603.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.12417 3.50492 3.61700 -0.03552 0.05294 -0.03485 -261.43997 186.95449 763.27625 -0.02226 0.00000 0.00000 0.00000 + C 0.96615 4.53556 4.47770 -0.04588 -0.06168 0.02705 -1345.22309 -596.09525 302.93338 -0.00389 0.00000 0.00000 0.00000 + C -0.04121 1.77266 1.77265 0.00592 0.02618 -0.00342 -1232.10937 17.88408 -841.43004 -0.00039 0.00000 0.00000 0.00000 + C 0.93583 2.66417 2.61617 -0.05734 -0.03471 0.02918 -176.45484 1495.01240 -261.92728 0.01687 0.00000 0.00000 0.00000 + C 1.80779 0.04646 1.80035 0.01941 -0.03937 -0.02691 606.78001 654.33996 -1046.17543 0.00243 0.00000 0.00000 0.00000 + C 2.72846 0.81258 2.68964 -0.01576 0.04050 0.01118 823.64741 -1150.56619 -538.53898 0.00999 0.00000 0.00000 0.00000 + C 1.70629 1.76090 3.48365 0.07510 -0.02346 0.04605 -1565.07151 614.21719 -327.73872 -0.00168 0.00000 0.00000 0.00000 + C 2.65730 2.66331 4.39663 -0.02144 -0.00680 0.00837 -652.98633 -66.89035 836.84344 -0.00097 0.00000 0.00000 0.00000 + C 1.78954 1.79722 0.03336 -0.03381 0.05446 -0.02759 827.92088 -62.79554 -1034.01153 0.01018 0.00000 0.00000 0.00000 + C 2.60628 2.73717 0.86680 0.07696 -0.05660 0.04056 1216.88623 -268.15418 983.33796 -0.00117 0.00000 0.00000 0.00000 + C 1.78241 3.53626 1.82268 -0.02530 0.07840 -0.03548 629.83189 -220.56231 307.63436 0.00184 0.00000 0.00000 0.00000 + C 2.60736 4.46586 2.75751 0.06822 -0.04084 -0.05415 156.63017 -699.21838 -204.42743 -0.01365 0.00000 0.00000 0.00000 + C 3.50922 1.76380 1.76901 0.00123 0.01429 0.00243 581.64310 476.96591 -853.25473 0.00241 0.00000 0.00000 0.00000 + C 4.44354 2.67996 2.64155 0.00599 -0.01816 -0.01255 663.18678 195.54278 976.86956 -0.00693 0.00000 0.00000 0.00000 + C 3.57914 -0.03801 -0.03474 -0.03433 0.03158 0.04116 -444.96464 -129.80186 436.74151 0.00981 0.00000 0.00000 0.00000 + C 4.39773 0.89719 0.89005 0.01584 -0.01653 -0.01120 171.72327 -446.83275 499.86768 -0.00259 0.00000 0.00000 0.00000 +16 +time= 691.000 (fs) Energy= -92.31200 (Hartree) Temperature= 859.667 (Given Temp.= 602.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11994 3.50911 3.62349 -0.03362 0.04872 -0.03783 -422.60138 418.60304 649.11162 -0.01853 0.00000 0.00000 0.00000 + C 0.95018 4.52674 4.48200 -0.02922 -0.04415 0.01082 -1597.00273 -882.44010 430.32371 -0.00392 0.00000 0.00000 0.00000 + C -0.05381 1.77395 1.76372 0.01241 0.02349 0.00823 -1260.19138 129.20530 -892.22697 -0.00313 0.00000 0.00000 0.00000 + C 0.93157 2.67830 2.61468 -0.05923 -0.04304 0.03074 -426.08531 1412.96725 -149.95707 0.01646 0.00000 0.00000 0.00000 + C 1.81494 0.05163 1.78830 0.00935 -0.04810 -0.01109 715.18347 516.30033 -1205.01061 0.00248 0.00000 0.00000 0.00000 + C 2.73639 0.80229 2.68450 -0.02277 0.05613 0.01092 792.86243 -1029.28083 -514.56295 0.00681 0.00000 0.00000 0.00000 + C 1.69314 1.76632 3.48218 0.08169 -0.03051 0.04488 -1315.35090 541.63601 -147.36570 -0.00195 0.00000 0.00000 0.00000 + C 2.64959 2.66232 4.40571 -0.02360 -0.00429 -0.00603 -771.59334 -98.55899 908.41279 0.00170 0.00000 0.00000 0.00000 + C 1.79675 1.79886 0.02141 -0.04013 0.04568 -0.00739 721.11178 164.46647 -1195.19910 0.00723 0.00000 0.00000 0.00000 + C 2.62222 2.73198 0.87877 0.06584 -0.05552 0.02786 1594.75209 -518.88608 1197.20763 -0.00147 0.00000 0.00000 0.00000 + C 1.78791 3.53727 1.82439 -0.02391 0.07485 -0.03567 550.39942 101.00666 171.11949 0.00088 0.00000 0.00000 0.00000 + C 2.61188 4.45684 2.75309 0.06375 -0.03105 -0.05327 451.73483 -902.01095 -441.93753 -0.01156 0.00000 0.00000 0.00000 + C 3.51535 1.76938 1.76022 0.00685 0.00554 0.01824 612.17277 557.88863 -879.81823 0.00493 0.00000 0.00000 0.00000 + C 4.45071 2.68123 2.65121 0.00506 -0.01315 -0.02417 717.36197 127.23824 966.14342 -0.00644 0.00000 0.00000 0.00000 + C 3.57305 -0.03803 -0.02844 -0.02657 0.02482 0.04212 -609.00712 -2.08830 629.53194 0.00878 0.00000 0.00000 0.00000 + C 4.40019 0.89183 0.89479 0.01301 -0.00903 -0.01853 246.25339 -536.04667 474.22756 -0.00227 0.00000 0.00000 0.00000 +16 +time= 692.000 (fs) Energy= -92.31545 (Hartree) Temperature= 986.391 (Given Temp.= 602.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.11412 3.51553 3.62866 -0.03169 0.04111 -0.03902 -582.00280 641.73681 516.74374 -0.01413 0.00000 0.00000 0.00000 + C 0.93231 4.51568 4.48694 -0.01188 -0.02460 -0.00552 -1787.13570 -1105.99655 494.13238 -0.00278 0.00000 0.00000 0.00000 + C -0.06642 1.77629 1.75478 0.01913 0.01790 0.02035 -1260.42355 233.67335 -894.92967 -0.00595 0.00000 0.00000 0.00000 + C 0.92463 2.69120 2.61441 -0.05684 -0.04791 0.03122 -693.74271 1290.52671 -26.44694 0.01507 0.00000 0.00000 0.00000 + C 1.82279 0.05498 1.77527 -0.00221 -0.05472 0.00582 784.96534 334.83586 -1302.40592 0.00225 0.00000 0.00000 0.00000 + C 2.74369 0.79393 2.67960 -0.02915 0.06993 0.00983 730.33588 -835.64693 -490.04491 0.00354 0.00000 0.00000 0.00000 + C 1.68288 1.77067 3.48254 0.08417 -0.03615 0.04172 -1025.45602 435.49755 35.96433 -0.00256 0.00000 0.00000 0.00000 + C 2.64056 2.66111 4.41492 -0.02404 -0.00151 -0.02043 -903.33148 -120.92603 921.14368 0.00440 0.00000 0.00000 0.00000 + C 1.80257 1.80250 0.00864 -0.04191 0.03264 0.01187 582.29471 364.09599 -1276.56122 0.00395 0.00000 0.00000 0.00000 + C 2.64162 2.72423 0.89242 0.04980 -0.04904 0.01274 1939.93169 -775.14896 1365.14209 -0.00205 0.00000 0.00000 0.00000 + C 1.79264 3.54148 1.82467 -0.02156 0.06492 -0.03448 472.88932 421.09682 27.76581 -0.00026 0.00000 0.00000 0.00000 + C 2.61928 4.44613 2.74623 0.05471 -0.01653 -0.04971 740.11874 -1071.06260 -685.32433 -0.00867 0.00000 0.00000 0.00000 + C 3.52202 1.77543 1.75182 0.01442 -0.00475 0.03431 667.06743 604.61327 -839.72399 0.00767 0.00000 0.00000 0.00000 + C 4.45840 2.68200 2.66026 0.00266 -0.00638 -0.03397 769.13774 76.97378 904.74084 -0.00578 0.00000 0.00000 0.00000 + C 3.56559 -0.03701 -0.02011 -0.01699 0.01584 0.03991 -746.44910 102.50754 833.84031 0.00731 0.00000 0.00000 0.00000 + C 4.40331 0.88586 0.89895 0.01000 -0.00025 -0.02479 311.80051 -596.77660 415.96380 -0.00202 0.00000 0.00000 0.00000 +16 +time= 693.000 (fs) Energy= -92.31697 (Hartree) Temperature= 1103.691 (Given Temp.= 602.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10674 3.52394 3.63239 -0.02968 0.03031 -0.03861 -738.65846 840.76502 372.97500 -0.00929 0.00000 0.00000 0.00000 + C 0.91323 4.50313 4.49185 0.00528 -0.00429 -0.02045 -1908.62283 -1254.29412 490.73800 -0.00093 0.00000 0.00000 0.00000 + C -0.07872 1.77947 1.74633 0.02606 0.01011 0.03207 -1229.97085 318.39930 -844.98580 -0.00855 0.00000 0.00000 0.00000 + C 0.91502 2.70260 2.61545 -0.05043 -0.04947 0.03047 -960.96580 1140.13800 104.20524 0.01297 0.00000 0.00000 0.00000 + C 1.83086 0.05615 1.76197 -0.01488 -0.05822 0.02278 807.52117 117.37753 -1330.13174 0.00186 0.00000 0.00000 0.00000 + C 2.75006 0.78818 2.67491 -0.03482 0.08126 0.00844 637.08952 -574.39674 -468.21748 0.00050 0.00000 0.00000 0.00000 + C 1.67577 1.77367 3.48467 0.08269 -0.03989 0.03645 -711.28880 300.39742 213.39169 -0.00359 0.00000 0.00000 0.00000 + C 2.63015 2.65979 4.42364 -0.02245 0.00091 -0.03382 -1040.62065 -132.29422 872.00098 0.00679 0.00000 0.00000 0.00000 + C 1.80687 1.80766 -0.00413 -0.03878 0.01636 0.02894 429.28122 516.22526 -1277.73815 0.00087 0.00000 0.00000 0.00000 + C 2.66390 2.71410 0.90716 0.02900 -0.03724 -0.00448 2228.21173 -1013.21497 1473.72488 -0.00301 0.00000 0.00000 0.00000 + C 1.79665 3.54860 1.82350 -0.01859 0.04901 -0.03190 401.33012 711.69645 -116.50416 -0.00137 0.00000 0.00000 0.00000 + C 2.62929 4.43429 2.73701 0.04177 0.00169 -0.04335 1000.93194 -1183.91667 -922.45452 -0.00520 0.00000 0.00000 0.00000 + C 3.52957 1.78151 1.74453 0.02364 -0.01635 0.05001 755.02485 608.71908 -728.70618 0.01021 0.00000 0.00000 0.00000 + C 4.46652 2.68253 2.66824 -0.00109 0.00141 -0.04147 811.60738 53.00817 797.85462 -0.00484 0.00000 0.00000 0.00000 + C 3.55711 -0.03527 -0.00975 -0.00621 0.00549 0.03434 -847.71756 173.29396 1035.69748 0.00525 0.00000 0.00000 0.00000 + C 4.40698 0.87964 0.90223 0.00705 0.00923 -0.02959 366.84701 -621.90347 328.15013 -0.00167 0.00000 0.00000 0.00000 +16 +time= 694.000 (fs) Energy= -92.31539 (Hartree) Temperature= 1189.871 (Given Temp.= 601.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09782 3.53394 3.63463 -0.02751 0.01696 -0.03697 -891.19810 1000.09091 224.43753 -0.00413 0.00000 0.00000 0.00000 + C 0.89365 4.48994 4.49608 0.02151 0.01570 -0.03277 -1958.04694 -1319.80832 423.17129 0.00094 0.00000 0.00000 0.00000 + C -0.09038 1.78320 1.73891 0.03305 0.00103 0.04227 -1166.25853 372.91304 -741.72420 -0.01079 0.00000 0.00000 0.00000 + C 0.90293 2.71235 2.61782 -0.04071 -0.04826 0.02846 -1209.32206 974.70339 236.54877 0.01028 0.00000 0.00000 0.00000 + C 1.83862 0.05491 1.74913 -0.02818 -0.05770 0.03876 775.71596 -123.54232 -1284.33592 0.00143 0.00000 0.00000 0.00000 + C 2.75521 0.78565 2.67041 -0.03962 0.08949 0.00708 514.84715 -253.83822 -450.27525 -0.00219 0.00000 0.00000 0.00000 + C 1.67187 1.77511 3.48842 0.07768 -0.04138 0.02902 -389.42209 143.60674 375.03788 -0.00491 0.00000 0.00000 0.00000 + C 2.61841 2.65845 4.43127 -0.01854 0.00221 -0.04524 -1174.10159 -133.52699 762.48743 0.00884 0.00000 0.00000 0.00000 + C 1.80969 1.81371 -0.01617 -0.03136 -0.00172 0.04308 282.49828 604.53817 -1204.03527 -0.00145 0.00000 0.00000 0.00000 + C 2.68825 2.70202 0.92226 0.00425 -0.02092 -0.02291 2434.86639 -1208.40775 1510.53041 -0.00416 0.00000 0.00000 0.00000 + C 1.80004 3.55805 1.82095 -0.01526 0.02849 -0.02805 338.56488 944.94919 -255.24478 -0.00229 0.00000 0.00000 0.00000 + C 2.64144 4.42208 2.72561 0.02598 0.02196 -0.03433 1215.03550 -1221.56685 -1139.85969 -0.00138 0.00000 0.00000 0.00000 + C 3.53840 1.78714 1.73908 0.03407 -0.02861 0.06462 883.50374 562.73460 -545.50719 0.01249 0.00000 0.00000 0.00000 + C 4.47490 2.68314 2.67477 -0.00584 0.00924 -0.04629 838.04996 60.85042 653.32372 -0.00393 0.00000 0.00000 0.00000 + C 3.54806 -0.03325 0.00245 0.00491 -0.00504 0.02552 -905.48842 202.88409 1219.48987 0.00252 0.00000 0.00000 0.00000 + C 4.41109 0.87357 0.90439 0.00448 0.01871 -0.03242 410.75587 -606.58010 215.95540 -0.00128 0.00000 0.00000 0.00000 +16 +time= 695.000 (fs) Energy= -92.31030 (Hartree) Temperature= 1229.266 (Given Temp.= 601.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08745 3.54500 3.63540 -0.02506 0.00195 -0.03438 -1037.79909 1106.36238 76.81533 0.00136 0.00000 0.00000 0.00000 + C 0.87429 4.47694 4.49908 0.03649 0.03447 -0.04182 -1935.71343 -1299.92633 300.14578 0.00261 0.00000 0.00000 0.00000 + C -0.10106 1.78710 1.73301 0.03970 -0.00819 0.04998 -1067.71197 390.24509 -589.79466 -0.01254 0.00000 0.00000 0.00000 + C 0.88871 2.72041 2.62146 -0.02863 -0.04513 0.02532 -1422.55987 805.72594 364.59002 0.00697 0.00000 0.00000 0.00000 + C 1.84547 0.05121 1.73747 -0.04181 -0.05278 0.05277 684.56392 -370.64332 -1166.12148 0.00096 0.00000 0.00000 0.00000 + C 2.75887 0.78678 2.66605 -0.04329 0.09404 0.00611 366.46933 113.73555 -436.17227 -0.00466 0.00000 0.00000 0.00000 + C 1.67112 1.77485 3.49352 0.06942 -0.04034 0.01972 -75.94310 -25.50910 510.26224 -0.00623 0.00000 0.00000 0.00000 + C 2.60548 2.65716 4.43726 -0.01214 0.00173 -0.05364 -1292.85595 -128.94372 598.85303 0.01049 0.00000 0.00000 0.00000 + C 1.81130 1.81989 -0.02682 -0.02105 -0.01985 0.05395 160.74216 618.39220 -1064.84865 -0.00269 0.00000 0.00000 0.00000 + C 2.71363 2.68863 0.93693 -0.02295 -0.00175 -0.04157 2538.15242 -1338.69979 1466.98710 -0.00554 0.00000 0.00000 0.00000 + C 1.80290 3.56902 1.81713 -0.01191 0.00519 -0.02310 286.48296 1097.80018 -382.12805 -0.00263 0.00000 0.00000 0.00000 + C 2.65511 4.41036 2.71237 0.00862 0.04223 -0.02293 1367.08148 -1171.92987 -1324.06921 0.00268 0.00000 0.00000 0.00000 + C 3.54898 1.79176 1.73615 0.04449 -0.04046 0.07716 1058.00116 461.99124 -292.67461 0.01448 0.00000 0.00000 0.00000 + C 4.48333 2.68415 2.67959 -0.01078 0.01601 -0.04806 843.04389 101.78932 481.47777 -0.00338 0.00000 0.00000 0.00000 + C 3.53890 -0.03136 0.01614 0.01544 -0.01458 0.01363 -916.19377 188.73742 1369.50911 -0.00081 0.00000 0.00000 0.00000 + C 4.41553 0.86808 0.90526 0.00265 0.02734 -0.03303 444.23986 -549.12721 87.16855 -0.00107 0.00000 0.00000 0.00000 +16 +time= 696.000 (fs) Energy= -92.30238 (Hartree) Temperature= 1218.951 (Given Temp.= 601.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07569 3.55650 3.63475 -0.02213 -0.01336 -0.03120 -1176.03645 1149.95883 -65.17308 0.00677 0.00000 0.00000 0.00000 + C 0.85585 4.46497 4.50042 0.05015 0.05094 -0.04742 -1844.11181 -1196.65764 134.03764 0.00400 0.00000 0.00000 0.00000 + C -0.11041 1.79079 1.72902 0.04554 -0.01638 0.05425 -934.86911 368.33383 -398.73563 -0.01325 0.00000 0.00000 0.00000 + C 0.87282 2.72683 2.62629 -0.01534 -0.04088 0.02123 -1588.10334 641.94960 482.56303 0.00312 0.00000 0.00000 0.00000 + C 1.85078 0.04517 1.72765 -0.05512 -0.04350 0.06402 531.02009 -604.15171 -981.73941 0.00054 0.00000 0.00000 0.00000 + C 2.76084 0.79191 2.66180 -0.04556 0.09452 0.00581 196.57360 512.43061 -424.47638 -0.00708 0.00000 0.00000 0.00000 + C 1.67325 1.77290 3.49962 0.05845 -0.03659 0.00895 213.43700 -195.75878 609.39702 -0.00714 0.00000 0.00000 0.00000 + C 2.59163 2.65591 4.44118 -0.00330 -0.00097 -0.05821 -1384.97965 -125.76083 392.65944 0.01153 0.00000 0.00000 0.00000 + C 1.81208 1.82544 -0.03555 -0.00962 -0.03630 0.06122 77.69434 554.80319 -872.29599 -0.00329 0.00000 0.00000 0.00000 + C 2.73886 2.67474 0.95032 -0.05033 0.01798 -0.05877 2523.10273 -1388.81348 1339.25393 -0.00658 0.00000 0.00000 0.00000 + C 1.80536 3.58057 1.81221 -0.00879 -0.01867 -0.01753 245.82247 1154.71310 -491.41964 -0.00192 0.00000 0.00000 0.00000 + C 2.66958 4.40004 2.69774 -0.00894 0.06040 -0.00965 1447.22025 -1031.97926 -1462.74704 0.00663 0.00000 0.00000 0.00000 + C 3.56177 1.79483 1.73637 0.05339 -0.05027 0.08618 1278.93754 306.84166 22.05208 0.01545 0.00000 0.00000 0.00000 + C 4.49158 2.68588 2.68254 -0.01507 0.02062 -0.04638 824.91743 172.33375 294.93893 -0.00339 0.00000 0.00000 0.00000 + C 3.53009 -0.03002 0.03085 0.02447 -0.02187 -0.00089 -880.40043 133.57327 1470.51589 -0.00433 0.00000 0.00000 0.00000 + C 4.42023 0.86356 0.90477 0.00187 0.03409 -0.03115 469.77536 -451.81615 -48.83079 -0.00105 0.00000 0.00000 0.00000 +16 +time= 697.000 (fs) Energy= -92.29332 (Hartree) Temperature= 1172.378 (Given Temp.= 600.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06266 3.56777 3.63277 -0.01890 -0.02739 -0.02781 -1302.89923 1127.35176 -198.04855 0.01185 0.00000 0.00000 0.00000 + C 0.83898 4.45479 4.49981 0.06204 0.06417 -0.04966 -1687.21763 -1017.66737 -61.11523 0.00509 0.00000 0.00000 0.00000 + C -0.11811 1.79389 1.72719 0.05002 -0.02252 0.05471 -770.91784 310.38841 -182.86826 -0.01296 0.00000 0.00000 0.00000 + C 0.85584 2.73172 2.63214 -0.00188 -0.03629 0.01632 -1698.45214 489.19491 585.49279 -0.00088 0.00000 0.00000 0.00000 + C 1.85393 0.03712 1.72023 -0.06729 -0.03045 0.07181 315.33342 -804.10756 -741.83162 0.00028 0.00000 0.00000 0.00000 + C 2.76095 0.80115 2.65768 -0.04632 0.09040 0.00636 11.25950 923.81871 -412.56387 -0.00951 0.00000 0.00000 0.00000 + C 1.67790 1.76935 3.50626 0.04535 -0.03028 -0.00290 464.87251 -354.86783 664.49941 -0.00754 0.00000 0.00000 0.00000 + C 2.57724 2.65457 4.44278 0.00775 -0.00567 -0.05847 -1438.92712 -133.41911 159.78041 0.01190 0.00000 0.00000 0.00000 + C 1.81247 1.82963 -0.04196 0.00122 -0.04958 0.06493 39.69150 418.72970 -640.93448 -0.00394 0.00000 0.00000 0.00000 + C 2.76272 2.66120 0.96164 -0.07534 0.03543 -0.07257 2385.31939 -1353.64048 1131.50027 -0.00662 0.00000 0.00000 0.00000 + C 1.80752 3.59167 1.80642 -0.00611 -0.04081 -0.01174 216.15889 1109.97381 -579.32619 -0.00074 0.00000 0.00000 0.00000 + C 2.68410 4.39195 2.68229 -0.02553 0.07441 0.00482 1451.83232 -808.52911 -1545.80544 0.01034 0.00000 0.00000 0.00000 + C 3.57717 1.79588 1.74021 0.05866 -0.05610 0.09002 1540.11493 104.96705 384.04319 0.01499 0.00000 0.00000 0.00000 + C 4.49944 2.68852 2.68363 -0.01795 0.02224 -0.04101 785.73886 263.89755 108.84210 -0.00384 0.00000 0.00000 0.00000 + C 3.52206 -0.02957 0.04594 0.03134 -0.02595 -0.01731 -803.25028 45.77444 1509.36148 -0.00771 0.00000 0.00000 0.00000 + C 4.42514 0.86035 0.90296 0.00241 0.03811 -0.02672 491.34293 -321.86488 -181.02602 -0.00071 0.00000 0.00000 0.00000 +16 +time= 698.000 (fs) Energy= -92.28524 (Hartree) Temperature= 1115.520 (Given Temp.= 600.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04849 3.57820 3.62957 -0.01541 -0.03866 -0.02442 -1416.19418 1042.33719 -319.93685 0.01682 0.00000 0.00000 0.00000 + C 0.82426 4.44704 4.49710 0.07185 0.07335 -0.04879 -1471.56919 -775.55887 -270.96665 0.00582 0.00000 0.00000 0.00000 + C -0.12393 1.79613 1.72761 0.05285 -0.02578 0.05116 -581.53347 224.31309 41.30119 -0.01201 0.00000 0.00000 0.00000 + C 0.83833 2.73522 2.63884 0.01119 -0.03197 0.01063 -1750.85955 350.12745 669.07000 -0.00487 0.00000 0.00000 0.00000 + C 1.85435 0.02760 1.71562 -0.07727 -0.01471 0.07553 41.91340 -952.75741 -460.75981 0.00041 0.00000 0.00000 0.00000 + C 2.75913 0.81441 2.65371 -0.04537 0.08152 0.00780 -182.31584 1326.89000 -396.99878 -0.01208 0.00000 0.00000 0.00000 + C 1.68457 1.76444 3.51296 0.03076 -0.02165 -0.01509 667.19478 -490.96565 669.61116 -0.00719 0.00000 0.00000 0.00000 + C 2.56280 2.65297 4.44197 0.02017 -0.01158 -0.05412 -1444.17753 -160.62504 -81.15058 0.01153 0.00000 0.00000 0.00000 + C 1.81293 1.83185 -0.04582 0.01025 -0.05866 0.06504 45.96868 222.12590 -386.00564 -0.00413 0.00000 0.00000 0.00000 + C 2.78404 2.64880 0.97021 -0.09523 0.04805 -0.08089 2132.59596 -1240.76887 857.06603 -0.00705 0.00000 0.00000 0.00000 + C 1.80949 3.60135 1.79998 -0.00389 -0.05942 -0.00621 196.40943 968.30005 -643.94766 0.00104 0.00000 0.00000 0.00000 + C 2.69793 4.38677 2.66662 -0.04028 0.08276 0.01973 1383.21169 -518.00933 -1566.46205 0.01369 0.00000 0.00000 0.00000 + C 3.59544 1.79461 1.74792 0.05823 -0.05618 0.08703 1826.49424 -127.20297 771.01971 0.01344 0.00000 0.00000 0.00000 + C 4.50675 2.69216 2.68302 -0.01876 0.02030 -0.03179 731.34222 364.06535 -60.28410 -0.00437 0.00000 0.00000 0.00000 + C 3.51513 -0.03018 0.06070 0.03579 -0.02625 -0.03462 -692.97515 -61.64551 1476.35792 -0.01101 0.00000 0.00000 0.00000 + C 4.43029 0.85864 0.89998 0.00445 0.03849 -0.01981 514.49451 -170.62538 -297.91389 -0.00001 0.00000 0.00000 0.00000 +16 +time= 699.000 (fs) Energy= -92.27983 (Hartree) Temperature= 1076.322 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03335 3.58725 3.62527 -0.01169 -0.04612 -0.02104 -1514.23972 905.52725 -430.03259 0.02132 0.00000 0.00000 0.00000 + C 0.81220 4.44217 4.49228 0.07905 0.07796 -0.04533 -1205.86574 -487.06027 -481.86904 0.00627 0.00000 0.00000 0.00000 + C -0.12767 1.79735 1.73017 0.05393 -0.02585 0.04383 -374.09989 121.91530 256.02471 -0.01054 0.00000 0.00000 0.00000 + C 0.82088 2.73747 2.64613 0.02346 -0.02827 0.00429 -1745.61931 224.80359 729.20080 -0.00868 0.00000 0.00000 0.00000 + C 1.85155 0.01723 1.71406 -0.08380 0.00241 0.07441 -280.19710 -1036.89919 -156.05652 0.00085 0.00000 0.00000 0.00000 + C 2.75537 0.83141 2.64997 -0.04282 0.06781 0.01012 -376.28433 1699.68246 -374.12532 -0.01471 0.00000 0.00000 0.00000 + C 1.69269 1.75851 3.51918 0.01550 -0.01119 -0.02696 811.95984 -593.13408 622.13688 -0.00604 0.00000 0.00000 0.00000 + C 2.54886 2.65084 4.43887 0.03284 -0.01751 -0.04531 -1394.04257 -212.81700 -309.79920 0.01032 0.00000 0.00000 0.00000 + C 1.81383 1.83167 -0.04705 0.01681 -0.06293 0.06174 90.14345 -17.90336 -123.41119 -0.00416 0.00000 0.00000 0.00000 + C 2.80190 2.63811 0.97560 -0.10815 0.05426 -0.08234 1785.17089 -1069.21345 538.74826 -0.00822 0.00000 0.00000 0.00000 + C 1.81134 3.60878 1.79313 -0.00211 -0.07326 -0.00139 184.97348 742.90225 -685.60241 0.00315 0.00000 0.00000 0.00000 + C 2.71041 4.38493 2.65141 -0.05279 0.08466 0.03440 1247.82257 -183.98810 -1521.57858 0.01665 0.00000 0.00000 0.00000 + C 3.61657 1.79096 1.75945 0.05074 -0.04944 0.07638 2113.82676 -365.17608 1153.19395 0.01115 0.00000 0.00000 0.00000 + C 4.51345 2.69674 2.68107 -0.01747 0.01480 -0.01889 670.47640 457.78365 -195.02663 -0.00437 0.00000 0.00000 0.00000 + C 3.50953 -0.03191 0.07437 0.03804 -0.02290 -0.05175 -559.56616 -172.84933 1366.39144 -0.01419 0.00000 0.00000 0.00000 + C 4.43574 0.85850 0.89610 0.00780 0.03483 -0.01096 545.54143 -13.57362 -388.19454 0.00120 0.00000 0.00000 0.00000 +16 +time= 700.000 (fs) Energy= -92.27779 (Hartree) Temperature= 1027.301 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01773 3.59440 3.62010 -0.00786 -0.04895 -0.01764 -1562.38361 715.01099 -517.34397 0.02461 0.00000 0.00000 0.00000 + C 0.80341 4.44052 4.48559 0.08308 0.07748 -0.03995 -878.84327 -164.53882 -669.61186 0.00632 0.00000 0.00000 0.00000 + C -0.12918 1.79750 1.73454 0.05328 -0.02262 0.03347 -150.94827 15.23015 436.92659 -0.00877 0.00000 0.00000 0.00000 + C 0.80439 2.73855 2.65359 0.03437 -0.02526 -0.00239 -1648.44488 108.08982 746.63690 -0.01205 0.00000 0.00000 0.00000 + C 1.84528 0.00696 1.71558 -0.08570 0.01911 0.06815 -626.48976 -1026.74995 151.29583 0.00123 0.00000 0.00000 0.00000 + C 2.74983 0.85121 2.64664 -0.03889 0.05014 0.01299 -553.14527 1980.24275 -332.58364 -0.01674 0.00000 0.00000 0.00000 + C 1.70145 1.75212 3.52428 0.00060 0.00034 -0.03725 876.21114 -639.19686 510.37668 -0.00433 0.00000 0.00000 0.00000 + C 2.53628 2.64799 4.43390 0.04423 -0.02193 -0.03282 -1258.09142 -285.03394 -497.46039 0.00851 0.00000 0.00000 0.00000 + C 1.81543 1.82889 -0.04573 0.02074 -0.06235 0.05567 159.79807 -277.89934 131.53716 -0.00397 0.00000 0.00000 0.00000 + C 2.81528 2.62966 0.97758 -0.11339 0.05409 -0.07712 1338.19671 -844.66693 197.98529 -0.00982 0.00000 0.00000 0.00000 + C 1.81310 3.61318 1.78621 -0.00081 -0.08169 0.00253 176.41317 440.18689 -691.65028 0.00522 0.00000 0.00000 0.00000 + C 2.72071 4.38660 2.63761 -0.06268 0.08003 0.04791 1029.72955 166.24431 -1379.64604 0.01912 0.00000 0.00000 0.00000 + C 3.63981 1.78526 1.77414 0.03652 -0.03655 0.05887 2323.76978 -569.38855 1468.66494 0.00798 0.00000 0.00000 0.00000 + C 4.51944 2.70193 2.67834 -0.01463 0.00636 -0.00323 598.39990 519.17633 -273.44242 -0.00335 0.00000 0.00000 0.00000 + C 3.50551 -0.03458 0.08589 0.03855 -0.01646 -0.06709 -402.12808 -267.33594 1152.11863 -0.01705 0.00000 0.00000 0.00000 + C 4.44152 0.85981 0.89176 0.01196 0.02733 -0.00109 577.95625 130.62907 -433.80343 0.00309 0.00000 0.00000 0.00000 +16 +time= 701.000 (fs) Energy= -92.27853 (Hartree) Temperature= 1020.587 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00178 3.59953 3.61419 -0.00393 -0.04717 -0.01411 -1594.70187 512.88182 -590.54014 0.02648 0.00000 0.00000 0.00000 + C 0.79806 4.44208 4.47724 0.08350 0.07206 -0.03306 -535.20405 156.04691 -835.04160 0.00586 0.00000 0.00000 0.00000 + C -0.12849 1.79672 1.74029 0.05116 -0.01655 0.02090 69.48643 -78.04696 575.04704 -0.00697 0.00000 0.00000 0.00000 + C 0.78933 2.73859 2.66096 0.04374 -0.02289 -0.00919 -1506.18490 3.88028 736.48533 -0.01485 0.00000 0.00000 0.00000 + C 1.83548 -0.00251 1.71990 -0.08224 0.03433 0.05660 -980.65175 -947.49359 432.79614 0.00133 0.00000 0.00000 0.00000 + C 2.74270 0.87309 2.64385 -0.03384 0.02909 0.01579 -713.76950 2187.79842 -279.14771 -0.01762 0.00000 0.00000 0.00000 + C 1.71024 1.74574 3.52784 -0.01338 0.01230 -0.04511 878.85639 -637.53539 356.12245 -0.00225 0.00000 0.00000 0.00000 + C 2.52553 2.64423 4.42756 0.05343 -0.02362 -0.01753 -1075.04146 -375.46074 -633.41926 0.00631 0.00000 0.00000 0.00000 + C 1.81789 1.82354 -0.04212 0.02251 -0.05738 0.04752 245.69602 -535.43980 361.46872 -0.00333 0.00000 0.00000 0.00000 + C 2.82397 2.62345 0.97637 -0.11183 0.04902 -0.06657 869.52340 -620.77644 -121.12946 -0.01179 0.00000 0.00000 0.00000 + C 1.81483 3.61421 1.77939 0.00007 -0.08478 0.00553 173.22619 102.66466 -681.46680 0.00723 0.00000 0.00000 0.00000 + C 2.72841 4.39157 2.62579 -0.06986 0.06945 0.05970 770.74610 497.35993 -1181.80734 0.02105 0.00000 0.00000 0.00000 + C 3.66456 1.77806 1.79126 0.01729 -0.01935 0.03657 2474.93555 -720.28174 1711.79961 0.00391 0.00000 0.00000 0.00000 + C 4.52482 2.70738 2.67547 -0.01123 -0.00398 0.01418 538.07762 545.71793 -287.06571 -0.00089 0.00000 0.00000 0.00000 + C 3.50309 -0.03794 0.09463 0.03779 -0.00795 -0.07949 -242.56951 -335.16453 874.46863 -0.01966 0.00000 0.00000 0.00000 + C 4.44780 0.86225 0.88738 0.01627 0.01653 0.00882 627.57532 243.84922 -438.56993 0.00519 0.00000 0.00000 0.00000 +16 +time= 702.000 (fs) Energy= -92.28070 (Hartree) Temperature= 1042.072 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01433 3.60271 3.60770 0.00017 -0.04125 -0.01052 -1610.79438 318.07586 -649.03859 0.02710 0.00000 0.00000 0.00000 + C 0.79616 4.44662 4.46752 0.08005 0.06199 -0.02495 -189.83121 454.20767 -971.86405 0.00467 0.00000 0.00000 0.00000 + C -0.12567 1.79526 1.74690 0.04787 -0.00831 0.00709 281.16405 -146.23093 661.30974 -0.00519 0.00000 0.00000 0.00000 + C 0.77608 2.73768 2.66794 0.05148 -0.02098 -0.01583 -1325.21097 -90.51807 698.34891 -0.01697 0.00000 0.00000 0.00000 + C 1.82227 -0.01057 1.72657 -0.07322 0.04743 0.04042 -1320.53353 -805.33014 666.66997 0.00110 0.00000 0.00000 0.00000 + C 2.73416 0.89617 2.64171 -0.02791 0.00567 0.01799 -853.54808 2308.29210 -214.01865 -0.01713 0.00000 0.00000 0.00000 + C 1.71848 1.73988 3.52954 -0.02588 0.02404 -0.04973 823.69057 -586.43826 169.46791 -0.00006 0.00000 0.00000 0.00000 + C 2.51699 2.63950 4.42050 0.05985 -0.02218 -0.00077 -854.00701 -472.87765 -706.02817 0.00381 0.00000 0.00000 0.00000 + C 1.82128 1.81581 -0.03654 0.02273 -0.04874 0.03802 338.89544 -772.45377 557.80531 -0.00244 0.00000 0.00000 0.00000 + C 2.82805 2.61927 0.97240 -0.10504 0.04114 -0.05259 407.30084 -417.86849 -396.50526 -0.01383 0.00000 0.00000 0.00000 + C 1.81657 3.61174 1.77281 0.00049 -0.08293 0.00788 173.67764 -247.62282 -658.75594 0.00894 0.00000 0.00000 0.00000 + C 2.73323 4.39942 2.61644 -0.07430 0.05395 0.06919 482.04618 784.73330 -935.10937 0.02239 0.00000 0.00000 0.00000 + C 3.69003 1.77006 1.80989 -0.00412 -0.00068 0.01240 2546.55678 -800.05168 1862.87244 -0.00093 0.00000 0.00000 0.00000 + C 4.52974 2.71268 2.67318 -0.00838 -0.01508 0.03207 491.78507 529.47290 -228.58010 0.00323 0.00000 0.00000 0.00000 + C 3.50223 -0.04161 0.10009 0.03612 0.00159 -0.08816 -86.18436 -367.79349 545.67698 -0.02201 0.00000 0.00000 0.00000 + C 4.45475 0.86537 0.88335 0.01991 0.00353 0.01766 694.99296 312.40348 -402.25114 0.00734 0.00000 0.00000 0.00000 +16 +time= 703.000 (fs) Energy= -92.28291 (Hartree) Temperature= 1072.749 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03043 3.60419 3.60077 0.00454 -0.03220 -0.00704 -1610.04257 147.73709 -692.59370 0.02687 0.00000 0.00000 0.00000 + C 0.79757 4.45373 4.45677 0.07274 0.04801 -0.01577 141.19017 710.70957 -1075.05247 0.00265 0.00000 0.00000 0.00000 + C -0.12088 1.79346 1.75381 0.04355 0.00106 -0.00668 479.14513 -180.38336 690.57942 -0.00341 0.00000 0.00000 0.00000 + C 0.76495 2.73591 2.67427 0.05758 -0.01942 -0.02206 -1112.31043 -177.06219 632.85852 -0.01842 0.00000 0.00000 0.00000 + C 1.80604 -0.01666 1.73491 -0.05927 0.05799 0.02093 -1623.23233 -609.01622 833.74171 0.00085 0.00000 0.00000 0.00000 + C 2.72447 0.91949 2.64031 -0.02133 -0.01855 0.01886 -968.90806 2331.96019 -139.67713 -0.01602 0.00000 0.00000 0.00000 + C 1.72564 1.73501 3.52918 -0.03645 0.03502 -0.05045 716.73196 -486.82598 -36.18067 0.00227 0.00000 0.00000 0.00000 + C 2.51092 2.63386 4.41341 0.06343 -0.01767 0.01586 -606.50662 -564.38977 -709.27222 0.00103 0.00000 0.00000 0.00000 + C 1.82561 1.80608 -0.02939 0.02189 -0.03714 0.02792 432.91845 -973.77391 714.94793 -0.00144 0.00000 0.00000 0.00000 + C 2.82778 2.61680 0.96626 -0.09446 0.03230 -0.03718 -26.96438 -247.55073 -613.97082 -0.01557 0.00000 0.00000 0.00000 + C 1.81833 3.60583 1.76655 0.00028 -0.07681 0.00985 175.73425 -590.30097 -626.22185 0.01029 0.00000 0.00000 0.00000 + C 2.73498 4.40950 2.60995 -0.07557 0.03479 0.07568 174.90546 1008.00921 -649.07801 0.02299 0.00000 0.00000 0.00000 + C 3.71532 1.76203 1.82903 -0.02541 0.01680 -0.01108 2529.58503 -802.64154 1914.10993 -0.00551 0.00000 0.00000 0.00000 + C 4.53431 2.71735 2.67222 -0.00697 -0.02572 0.04901 457.20023 467.32824 -96.04919 0.00822 0.00000 0.00000 0.00000 + C 3.50286 -0.04522 0.10190 0.03376 0.01110 -0.09246 63.20029 -361.00820 181.12966 -0.02380 0.00000 0.00000 0.00000 + C 4.46252 0.86864 0.88006 0.02219 -0.01031 0.02458 777.35341 327.20857 -329.27111 0.00900 0.00000 0.00000 0.00000 +16 +time= 704.000 (fs) Energy= -92.28429 (Hartree) Temperature= 1097.220 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04634 3.60434 3.59356 0.00927 -0.02141 -0.00391 -1591.40616 14.79394 -721.69988 0.02583 0.00000 0.00000 0.00000 + C 0.80199 4.46283 4.44537 0.06185 0.03113 -0.00573 441.81370 909.40602 -1140.26031 0.00003 0.00000 0.00000 0.00000 + C -0.11429 1.79170 1.76044 0.03816 0.01039 -0.01924 659.07936 -175.79329 662.96238 -0.00166 0.00000 0.00000 0.00000 + C 0.75621 2.73334 2.67969 0.06190 -0.01804 -0.02751 -874.37399 -257.17118 541.64253 -0.01907 0.00000 0.00000 0.00000 + C 1.78735 -0.02035 1.74411 -0.04151 0.06585 0.00007 -1868.43386 -369.06556 920.29503 0.00112 0.00000 0.00000 0.00000 + C 2.71390 0.94205 2.63970 -0.01420 -0.04179 0.01795 -1057.21015 2255.46286 -61.67843 -0.01469 0.00000 0.00000 0.00000 + C 1.73130 1.73159 3.52673 -0.04479 0.04466 -0.04692 565.91417 -341.83568 -244.76519 0.00465 0.00000 0.00000 0.00000 + C 2.50748 2.62749 4.40697 0.06453 -0.01062 0.03067 -344.37150 -637.24222 -643.70476 -0.00176 0.00000 0.00000 0.00000 + C 1.83084 1.79480 -0.02109 0.02029 -0.02330 0.01796 523.27870 -1127.14815 830.40282 -0.00059 0.00000 0.00000 0.00000 + C 2.82360 2.61566 0.95858 -0.08129 0.02390 -0.02194 -417.63812 -113.81548 -767.67616 -0.01659 0.00000 0.00000 0.00000 + C 1.82010 3.59676 1.76069 -0.00065 -0.06714 0.01187 176.76885 -907.69424 -585.48169 0.01113 0.00000 0.00000 0.00000 + C 2.73361 4.42102 2.60659 -0.07324 0.01367 0.07847 -137.66232 1152.06219 -336.15525 0.02286 0.00000 0.00000 0.00000 + C 3.73957 1.75470 1.84771 -0.04541 0.03117 -0.03220 2424.38567 -732.98794 1868.30626 -0.00968 0.00000 0.00000 0.00000 + C 4.53859 2.72096 2.67329 -0.00730 -0.03485 0.06352 428.24802 361.16082 106.58887 0.01319 0.00000 0.00000 0.00000 + C 3.50488 -0.04837 0.09989 0.03069 0.01964 -0.09207 202.64131 -314.90912 -201.15536 -0.02470 0.00000 0.00000 0.00000 + C 4.47121 0.87149 0.87779 0.02257 -0.02362 0.02882 868.96634 284.77703 -227.62087 0.00993 0.00000 0.00000 0.00000 +16 +time= 705.000 (fs) Energy= -92.28457 (Hartree) Temperature= 1107.857 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06187 3.60360 3.58618 0.01414 -0.01024 -0.00135 -1553.28777 -73.63215 -737.80571 0.02386 0.00000 0.00000 0.00000 + C 0.80897 4.47321 4.43373 0.04803 0.01261 0.00488 697.31632 1038.20464 -1163.90960 -0.00241 0.00000 0.00000 0.00000 + C -0.10613 1.79037 1.76627 0.03154 0.01839 -0.02940 816.61220 -132.74413 583.46882 -0.00001 0.00000 0.00000 0.00000 + C 0.75002 2.73002 2.68397 0.06455 -0.01677 -0.03207 -618.67098 -331.66739 427.94815 -0.01887 0.00000 0.00000 0.00000 + C 1.76695 -0.02132 1.75332 -0.02145 0.07066 -0.01997 -2040.30316 -96.71704 920.62821 0.00197 0.00000 0.00000 0.00000 + C 2.70274 0.96288 2.63982 -0.00665 -0.06258 0.01489 -1116.15786 2082.78855 12.56573 -0.01346 0.00000 0.00000 0.00000 + C 1.73511 1.73002 3.52234 -0.05057 0.05242 -0.03917 380.51064 -157.07888 -438.70255 0.00695 0.00000 0.00000 0.00000 + C 2.50670 2.62068 4.40180 0.06354 -0.00179 0.04211 -77.78848 -681.05202 -516.83832 -0.00435 0.00000 0.00000 0.00000 + C 1.83691 1.78257 -0.01204 0.01789 -0.00806 0.00871 606.93779 -1223.37782 904.71687 -0.00045 0.00000 0.00000 0.00000 + C 2.81606 2.61551 0.95000 -0.06637 0.01662 -0.00796 -753.96720 -14.92496 -858.33213 -0.01634 0.00000 0.00000 0.00000 + C 1.82183 3.58490 1.75533 -0.00250 -0.05482 0.01424 173.87297 -1185.20821 -536.35766 0.01139 0.00000 0.00000 0.00000 + C 2.72920 4.43310 2.60647 -0.06673 -0.00785 0.07689 -440.68710 1208.66671 -11.67629 0.02222 0.00000 0.00000 0.00000 + C 3.76193 1.74866 1.86506 -0.06311 0.04135 -0.04956 2236.42640 -604.01895 1735.23576 -0.01332 0.00000 0.00000 0.00000 + C 4.54257 2.72314 2.67698 -0.00899 -0.04146 0.07416 397.84299 217.16695 369.24845 0.01740 0.00000 0.00000 0.00000 + C 3.50818 -0.05071 0.09407 0.02682 0.02647 -0.08694 329.30372 -233.62144 -581.76570 -0.02470 0.00000 0.00000 0.00000 + C 4.48083 0.87336 0.87670 0.02070 -0.03507 0.03004 962.03952 187.21616 -108.42402 0.01009 0.00000 0.00000 0.00000 +16 +time= 706.000 (fs) Energy= -92.28401 (Hartree) Temperature= 1105.183 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07682 3.60244 3.57875 0.01895 -0.00011 0.00049 -1495.05670 -115.93811 -743.25406 0.02121 0.00000 0.00000 0.00000 + C 0.81792 4.48411 4.42229 0.03226 -0.00595 0.01565 895.69759 1090.38929 -1143.59032 -0.00405 0.00000 0.00000 0.00000 + C -0.09666 1.78981 1.77089 0.02362 0.02399 -0.03622 946.80046 -56.66694 462.05417 0.00144 0.00000 0.00000 0.00000 + C 0.74650 2.72601 2.68692 0.06541 -0.01526 -0.03552 -351.98704 -400.96306 295.49135 -0.01790 0.00000 0.00000 0.00000 + C 1.74566 -0.01936 1.76170 -0.00078 0.07206 -0.03690 -2129.21910 195.46796 838.18445 0.00324 0.00000 0.00000 0.00000 + C 2.69130 0.98112 2.64057 0.00091 -0.07952 0.00958 -1143.88912 1824.08603 74.27052 -0.01237 0.00000 0.00000 0.00000 + C 1.73682 1.73062 3.51634 -0.05343 0.05777 -0.02771 171.19545 59.66222 -600.52309 0.00893 0.00000 0.00000 0.00000 + C 2.50855 2.61379 4.39838 0.06091 0.00833 0.04922 184.70430 -688.40534 -342.61745 -0.00639 0.00000 0.00000 0.00000 + C 1.84372 1.77000 -0.00263 0.01458 0.00774 0.00085 680.67800 -1256.66395 940.85527 -0.00112 0.00000 0.00000 0.00000 + C 2.80577 2.61605 0.94109 -0.05023 0.01068 0.00404 -1028.57888 53.80920 -891.13693 -0.01469 0.00000 0.00000 0.00000 + C 1.82347 3.57078 1.75055 -0.00527 -0.04072 0.01722 163.32341 -1411.83371 -477.33875 0.01113 0.00000 0.00000 0.00000 + C 2.72203 4.44487 2.60953 -0.05570 -0.02821 0.07046 -716.78451 1176.23071 306.34970 0.02101 0.00000 0.00000 0.00000 + C 3.78168 1.74433 1.88037 -0.07785 0.04660 -0.06235 1975.26296 -433.04192 1530.46234 -0.01606 0.00000 0.00000 0.00000 + C 4.54617 2.72359 2.68374 -0.01131 -0.04471 0.07952 360.46064 45.77198 675.98507 0.01979 0.00000 0.00000 0.00000 + C 3.51258 -0.05195 0.08466 0.02213 0.03105 -0.07706 439.98727 -124.15822 -941.10327 -0.02365 0.00000 0.00000 0.00000 + C 4.49130 0.87379 0.87686 0.01643 -0.04356 0.02819 1047.40526 42.25384 15.91099 0.00948 0.00000 0.00000 0.00000 +16 +time= 707.000 (fs) Energy= -92.28307 (Hartree) Temperature= 1094.599 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09099 3.60128 3.57134 0.02373 0.00791 0.00154 -1416.87366 -116.44618 -741.07366 0.01795 0.00000 0.00000 0.00000 + C 0.82821 4.49477 4.41150 0.01564 -0.02325 0.02588 1028.92303 1065.75438 -1078.75212 -0.00486 0.00000 0.00000 0.00000 + C -0.08621 1.79023 1.77402 0.01457 0.02665 -0.03933 1044.31366 42.47852 312.44085 0.00275 0.00000 0.00000 0.00000 + C 0.74569 2.72137 2.68841 0.06443 -0.01329 -0.03784 -81.70172 -464.08348 148.76309 -0.01618 0.00000 0.00000 0.00000 + C 1.72433 -0.01443 1.76856 0.01893 0.06939 -0.04900 -2132.58440 493.36426 685.75529 0.00465 0.00000 0.00000 0.00000 + C 2.67990 0.99607 2.64171 0.00793 -0.09170 0.00245 -1140.27040 1495.26784 114.02307 -0.01108 0.00000 0.00000 0.00000 + C 1.73632 1.73360 3.50919 -0.05302 0.06006 -0.01339 -49.88712 298.45962 -714.95447 0.01036 0.00000 0.00000 0.00000 + C 2.51291 2.60725 4.39699 0.05691 0.01910 0.05152 436.37502 -654.01489 -138.95573 -0.00750 0.00000 0.00000 0.00000 + C 1.85112 1.75776 0.00681 0.01002 0.02313 -0.00514 740.78208 -1224.72455 944.49438 -0.00244 0.00000 0.00000 0.00000 + C 2.79341 2.61703 0.93235 -0.03334 0.00607 0.01375 -1236.40504 97.90118 -874.27863 -0.01176 0.00000 0.00000 0.00000 + C 1.82488 3.55498 1.74649 -0.00895 -0.02572 0.02080 141.36424 -1580.24212 -406.00207 0.01016 0.00000 0.00000 0.00000 + C 2.71256 4.45546 2.61551 -0.04033 -0.04612 0.05918 -947.24188 1059.55914 597.80520 0.01904 0.00000 0.00000 0.00000 + C 3.79821 1.74193 1.89309 -0.08914 0.04716 -0.07043 1653.21289 -240.41581 1272.81586 -0.01827 0.00000 0.00000 0.00000 + C 4.54931 2.72220 2.69379 -0.01331 -0.04411 0.07851 313.52201 -139.12889 1004.89472 0.01997 0.00000 0.00000 0.00000 + C 3.51789 -0.05191 0.07206 0.01664 0.03318 -0.06276 531.31229 4.17583 -1259.57302 -0.02127 0.00000 0.00000 0.00000 + C 4.50245 0.87241 0.87819 0.00989 -0.04831 0.02344 1115.15901 -137.90483 132.59726 0.00846 0.00000 0.00000 0.00000 +16 +time= 708.000 (fs) Energy= -92.28199 (Hartree) Temperature= 1081.166 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10418 3.60044 3.56399 0.02846 0.01328 0.00198 -1318.90393 -83.79282 -734.47515 0.01450 0.00000 0.00000 0.00000 + C 0.83915 4.50446 4.40179 -0.00084 -0.03794 0.03496 1093.44462 969.59482 -971.54644 -0.00508 0.00000 0.00000 0.00000 + C -0.07517 1.79176 1.77552 0.00469 0.02615 -0.03887 1104.39722 152.60603 150.05516 0.00389 0.00000 0.00000 0.00000 + C 0.74753 2.71618 2.68833 0.06134 -0.01060 -0.03902 184.52330 -519.05208 -7.48376 -0.01387 0.00000 0.00000 0.00000 + C 1.70379 -0.00662 1.77339 0.03668 0.06216 -0.05497 -2054.48166 780.20639 483.36787 0.00587 0.00000 0.00000 0.00000 + C 2.66882 1.00723 2.64295 0.01385 -0.09850 -0.00559 -1107.64607 1116.10129 124.37661 -0.00937 0.00000 0.00000 0.00000 + C 1.73363 1.73907 3.50149 -0.04886 0.05874 0.00254 -269.24980 546.73945 -770.12088 0.01124 0.00000 0.00000 0.00000 + C 2.51963 2.60150 4.39773 0.05152 0.03016 0.04905 671.50875 -575.07024 74.24863 -0.00766 0.00000 0.00000 0.00000 + C 1.85895 1.74647 0.01605 0.00405 0.03717 -0.00890 782.05753 -1129.12591 923.43742 -0.00394 0.00000 0.00000 0.00000 + C 2.77967 2.61826 0.92418 -0.01604 0.00259 0.02110 -1374.40484 122.96608 -817.20416 -0.00798 0.00000 0.00000 0.00000 + C 1.82592 3.53812 1.74330 -0.01327 -0.01074 0.02498 104.19571 -1686.62697 -319.78246 0.00846 0.00000 0.00000 0.00000 + C 2.70142 4.46415 2.62394 -0.02152 -0.06063 0.04367 -1114.14986 868.85269 842.71456 0.01635 0.00000 0.00000 0.00000 + C 3.81106 1.74147 1.90291 -0.09697 0.04374 -0.07418 1284.52116 -45.46895 981.83447 -0.02022 0.00000 0.00000 0.00000 + C 4.55189 2.71899 2.70709 -0.01449 -0.03951 0.07051 258.35384 -321.55283 1329.69590 0.01799 0.00000 0.00000 0.00000 + C 3.52389 -0.05049 0.05688 0.01060 0.03268 -0.04448 599.95121 141.32418 -1518.82809 -0.01763 0.00000 0.00000 0.00000 + C 4.51401 0.86903 0.88048 0.00127 -0.04876 0.01633 1155.88282 -337.70114 229.71032 0.00743 0.00000 0.00000 0.00000 +16 +time= 709.000 (fs) Energy= -92.28061 (Hartree) Temperature= 1065.468 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11620 3.60015 3.55673 0.03311 0.01581 0.00207 -1201.37506 -28.88664 -726.04156 0.01102 0.00000 0.00000 0.00000 + C 0.85004 4.51259 4.39352 -0.01626 -0.04904 0.04228 1089.85383 812.75177 -826.76459 -0.00475 0.00000 0.00000 0.00000 + C -0.06393 1.79436 1.77541 -0.00522 0.02275 -0.03561 1123.66897 260.72432 -10.43180 0.00483 0.00000 0.00000 0.00000 + C 0.75191 2.71055 2.68665 0.05598 -0.00690 -0.03912 438.02168 -562.86849 -168.58329 -0.01116 0.00000 0.00000 0.00000 + C 1.68476 0.00375 1.77595 0.05215 0.05041 -0.05440 -1902.94250 1037.19687 256.32138 0.00647 0.00000 0.00000 0.00000 + C 2.65832 1.01432 2.64396 0.01806 -0.09957 -0.01358 -1050.50642 708.85973 101.47801 -0.00732 0.00000 0.00000 0.00000 + C 1.72892 1.74696 3.49389 -0.04065 0.05329 0.01879 -471.37402 789.59617 -759.39360 0.01161 0.00000 0.00000 0.00000 + C 2.52847 2.59700 4.40050 0.04462 0.04106 0.04239 884.39538 -450.35343 277.27063 -0.00728 0.00000 0.00000 0.00000 + C 1.86693 1.73671 0.02492 -0.00340 0.04872 -0.01029 798.66646 -975.43538 886.86617 -0.00511 0.00000 0.00000 0.00000 + C 2.76526 2.61959 0.91688 0.00131 0.00013 0.02615 -1440.85828 133.65774 -729.73822 -0.00390 0.00000 0.00000 0.00000 + C 1.82642 3.52081 1.74113 -0.01768 0.00335 0.02937 49.22852 -1731.00948 -216.25259 0.00627 0.00000 0.00000 0.00000 + C 2.68939 4.47033 2.63417 -0.00080 -0.07111 0.02504 -1203.26425 618.17090 1023.51009 0.01319 0.00000 0.00000 0.00000 + C 3.81989 1.74283 1.90967 -0.10150 0.03738 -0.07434 883.49008 135.38738 675.34453 -0.02194 0.00000 0.00000 0.00000 + C 4.55388 2.71414 2.72330 -0.01470 -0.03154 0.05559 198.33420 -484.90937 1621.46556 0.01452 0.00000 0.00000 0.00000 + C 3.53033 -0.04773 0.03985 0.00449 0.02976 -0.02310 643.64224 276.43406 -1702.52398 -0.01301 0.00000 0.00000 0.00000 + C 4.52562 0.86364 0.88346 -0.00897 -0.04485 0.00766 1161.01917 -539.31615 297.47326 0.00657 0.00000 0.00000 0.00000 +16 +time= 710.000 (fs) Energy= -92.27848 (Hartree) Temperature= 1043.239 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12684 3.60051 3.54956 0.03760 0.01567 0.00213 -1064.61883 36.58484 -717.21406 0.00743 0.00000 0.00000 0.00000 + C 0.86027 4.51869 4.38700 -0.03000 -0.05584 0.04728 1022.49439 610.09736 -651.67072 -0.00414 0.00000 0.00000 0.00000 + C -0.05291 1.79791 1.77384 -0.01433 0.01697 -0.03047 1101.96583 354.86837 -157.40140 0.00543 0.00000 0.00000 0.00000 + C 0.75861 2.70464 2.68335 0.04823 -0.00223 -0.03824 669.32005 -591.31324 -330.02566 -0.00808 0.00000 0.00000 0.00000 + C 1.66789 0.01620 1.77627 0.06552 0.03490 -0.04773 -1687.46650 1245.70642 31.70224 0.00588 0.00000 0.00000 0.00000 + C 2.64856 1.01729 2.64442 0.02019 -0.09479 -0.02050 -975.99602 297.29067 45.62911 -0.00479 0.00000 0.00000 0.00000 + C 1.72252 1.75706 3.48708 -0.02834 0.04359 0.03403 -639.56775 1010.00444 -681.42618 0.01153 0.00000 0.00000 0.00000 + C 2.53916 2.59419 4.40503 0.03606 0.05147 0.03245 1068.73843 -280.49219 452.80490 -0.00643 0.00000 0.00000 0.00000 + C 1.87478 1.72897 0.03336 -0.01209 0.05670 -0.00972 784.47041 -773.90713 844.62023 -0.00547 0.00000 0.00000 0.00000 + C 2.75090 2.62094 0.91066 0.01820 -0.00136 0.02920 -1435.58476 134.27865 -621.34237 0.00003 0.00000 0.00000 0.00000 + C 1.82618 3.50364 1.74019 -0.02164 0.01589 0.03364 -24.02095 -1717.06543 -94.52237 0.00399 0.00000 0.00000 0.00000 + C 2.67732 4.47358 2.64545 0.01990 -0.07722 0.00492 -1206.70445 324.26195 1127.32858 0.00956 0.00000 0.00000 0.00000 + C 3.82453 1.74573 1.91335 -0.10288 0.02895 -0.07166 463.71180 290.02686 368.26900 -0.02360 0.00000 0.00000 0.00000 + C 4.55525 2.70799 2.74182 -0.01457 -0.02135 0.03479 137.40728 -615.23514 1851.58622 0.01019 0.00000 0.00000 0.00000 + C 3.53695 -0.04374 0.02187 -0.00119 0.02463 0.00043 662.05047 399.55281 -1797.75454 -0.00747 0.00000 0.00000 0.00000 + C 4.53686 0.85639 0.88675 -0.02025 -0.03674 -0.00175 1123.80060 -724.65924 329.41701 0.00593 0.00000 0.00000 0.00000 +16 +time= 711.000 (fs) Energy= -92.27517 (Hartree) Temperature= 1008.056 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13593 3.60153 3.54248 0.04187 0.01336 0.00245 -909.28002 101.57138 -708.10893 0.00385 0.00000 0.00000 0.00000 + C 0.86925 4.52249 4.38245 -0.04146 -0.05812 0.04955 898.36967 379.41137 -455.86211 -0.00325 0.00000 0.00000 0.00000 + C -0.04249 1.80216 1.77101 -0.02187 0.00937 -0.02443 1042.61924 425.22529 -283.06901 0.00549 0.00000 0.00000 0.00000 + C 0.76729 2.69864 2.67847 0.03818 0.00333 -0.03633 868.62306 -600.34937 -487.81721 -0.00476 0.00000 0.00000 0.00000 + C 1.65372 0.03011 1.77462 0.07719 0.01665 -0.03618 -1416.66338 1390.20272 -165.32535 0.00405 0.00000 0.00000 0.00000 + C 2.63963 1.01635 2.64403 0.02004 -0.08453 -0.02584 -892.62170 -94.42185 -38.83515 -0.00186 0.00000 0.00000 0.00000 + C 1.71495 1.76897 3.48167 -0.01239 0.02993 0.04722 -756.85320 1190.41853 -540.40927 0.01114 0.00000 0.00000 0.00000 + C 2.55134 2.59352 4.41090 0.02599 0.06086 0.02042 1217.73517 -67.50274 587.28224 -0.00534 0.00000 0.00000 0.00000 + C 1.88212 1.72358 0.04141 -0.02143 0.06035 -0.00795 734.36104 -539.26232 804.75451 -0.00481 0.00000 0.00000 0.00000 + C 2.73730 2.62222 0.90566 0.03402 -0.00192 0.03063 -1360.45402 128.84500 -500.30821 0.00348 0.00000 0.00000 0.00000 + C 1.82504 3.48712 1.74064 -0.02453 0.02650 0.03721 -113.59118 -1651.16339 44.88448 0.00176 0.00000 0.00000 0.00000 + C 2.66607 4.47363 2.65693 0.03862 -0.07875 -0.01492 -1124.55247 5.17874 1147.97710 0.00554 0.00000 0.00000 0.00000 + C 3.82491 1.74983 1.91407 -0.10137 0.01944 -0.06681 38.25351 409.91043 72.27811 -0.02532 0.00000 0.00000 0.00000 + C 4.55602 2.70095 2.76177 -0.01471 -0.01021 0.00986 77.04534 -703.29836 1995.75273 0.00579 0.00000 0.00000 0.00000 + C 3.54352 -0.03872 0.00392 -0.00598 0.01785 0.02489 657.03258 501.58922 -1795.67049 -0.00117 0.00000 0.00000 0.00000 + C 4.54726 0.84763 0.88998 -0.03197 -0.02509 -0.01096 1039.97635 -876.35464 322.47656 0.00542 0.00000 0.00000 0.00000 +16 +time= 712.000 (fs) Energy= -92.27059 (Hartree) Temperature= 955.843 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14330 3.60310 3.53550 0.04579 0.00936 0.00321 -736.23291 157.05259 -697.66708 0.00045 0.00000 0.00000 0.00000 + C 0.87652 4.52388 4.37994 -0.05025 -0.05594 0.04890 726.90238 139.36083 -250.69223 -0.00215 0.00000 0.00000 0.00000 + C -0.03297 1.80681 1.76717 -0.02735 0.00056 -0.01822 952.14803 464.21294 -383.78349 0.00516 0.00000 0.00000 0.00000 + C 0.77756 2.69277 2.67209 0.02608 0.00935 -0.03330 1026.44100 -586.33261 -637.70482 -0.00150 0.00000 0.00000 0.00000 + C 1.64274 0.04470 1.77147 0.08715 -0.00283 -0.02157 -1097.57436 1459.30296 -314.61633 0.00131 0.00000 0.00000 0.00000 + C 2.63153 1.01191 2.64258 0.01795 -0.06966 -0.02918 -809.82072 -443.64916 -145.35245 0.00118 0.00000 0.00000 0.00000 + C 1.70687 1.78211 3.47822 0.00604 0.01318 0.05756 -808.14787 1314.41236 -344.87702 0.01059 0.00000 0.00000 0.00000 + C 2.56459 2.59536 4.41762 0.01476 0.06888 0.00749 1325.16302 184.37914 672.01059 -0.00434 0.00000 0.00000 0.00000 + C 1.88858 1.72068 0.04913 -0.03053 0.05913 -0.00612 645.70675 -289.48455 772.20309 -0.00332 0.00000 0.00000 0.00000 + C 2.72510 2.62344 0.90193 0.04818 -0.00160 0.03104 -1219.84641 121.17133 -373.35500 0.00622 0.00000 0.00000 0.00000 + C 1.82289 3.47171 1.74263 -0.02574 0.03506 0.03952 -215.06765 -1541.33114 199.02984 -0.00032 0.00000 0.00000 0.00000 + C 2.65642 4.47043 2.66779 0.05349 -0.07561 -0.03267 -964.94089 -320.17547 1086.58748 0.00139 0.00000 0.00000 0.00000 + C 3.82111 1.75473 1.91204 -0.09728 0.00955 -0.06055 -380.89401 490.54056 -203.65108 -0.02711 0.00000 0.00000 0.00000 + C 4.55618 2.69350 2.78214 -0.01567 0.00043 -0.01697 16.16042 -745.26228 2036.83283 0.00223 0.00000 0.00000 0.00000 + C 3.54984 -0.03296 -0.01301 -0.00933 0.01007 0.04881 632.26813 575.65403 -1692.44629 0.00535 0.00000 0.00000 0.00000 + C 4.55634 0.83783 0.89275 -0.04347 -0.01088 -0.01904 907.73509 -979.85151 277.48198 0.00486 0.00000 0.00000 0.00000 +16 +time= 713.000 (fs) Energy= -92.26527 (Hartree) Temperature= 889.335 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14876 3.60506 3.52866 0.04929 0.00430 0.00446 -546.86001 195.99917 -684.10985 -0.00276 0.00000 0.00000 0.00000 + C 0.88171 4.52296 4.37946 -0.05623 -0.04988 0.04545 519.20623 -91.67558 -48.21454 -0.00086 0.00000 0.00000 0.00000 + C -0.02458 1.81147 1.76258 -0.03061 -0.00892 -0.01240 839.11078 466.76462 -458.84585 0.00446 0.00000 0.00000 0.00000 + C 0.78890 2.68730 2.66434 0.01252 0.01515 -0.02893 1134.30707 -547.42027 -775.11722 0.00149 0.00000 0.00000 0.00000 + C 1.63537 0.05918 1.76743 0.09516 -0.02211 -0.00577 -737.20349 1447.85062 -403.53285 -0.00171 0.00000 0.00000 0.00000 + C 2.62418 1.00460 2.63992 0.01453 -0.05138 -0.03051 -735.56203 -731.40598 -265.71265 0.00417 0.00000 0.00000 0.00000 + C 1.69904 1.79580 3.47716 0.02526 -0.00519 0.06435 -783.12227 1369.16192 -106.61669 0.00998 0.00000 0.00000 0.00000 + C 2.57845 2.60006 4.42466 0.00298 0.07502 -0.00507 1386.22463 469.39533 703.26563 -0.00338 0.00000 0.00000 0.00000 + C 1.89377 1.72024 0.05660 -0.03853 0.05313 -0.00524 519.51359 -44.75588 747.19297 -0.00136 0.00000 0.00000 0.00000 + C 2.71489 2.62458 0.89948 0.05994 -0.00060 0.03098 -1020.61172 114.81851 -244.74966 0.00827 0.00000 0.00000 0.00000 + C 1.81967 3.45775 1.74625 -0.02473 0.04175 0.03990 -321.44407 -1396.15040 362.70679 -0.00203 0.00000 0.00000 0.00000 + C 2.64899 4.46410 2.67731 0.06336 -0.06797 -0.04685 -743.72070 -632.53411 951.80489 -0.00282 0.00000 0.00000 0.00000 + C 3.81327 1.76003 1.90750 -0.09110 -0.00019 -0.05336 -783.07351 530.27479 -453.70037 -0.02883 0.00000 0.00000 0.00000 + C 4.55570 2.68607 2.80181 -0.01754 0.00963 -0.04343 -48.58908 -743.24326 1966.94856 -0.00041 0.00000 0.00000 0.00000 + C 3.55578 -0.02679 -0.02791 -0.01099 0.00177 0.07071 593.75756 617.51426 -1490.37776 0.01168 0.00000 0.00000 0.00000 + C 4.56362 0.82758 0.89474 -0.05383 0.00468 -0.02525 728.06702 -1024.59374 199.05858 0.00410 0.00000 0.00000 0.00000 +16 +time= 714.000 (fs) Energy= -92.26033 (Hartree) Temperature= 819.575 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15219 3.60720 3.52201 0.05213 -0.00129 0.00602 -342.93935 213.99335 -665.43915 -0.00597 0.00000 0.00000 0.00000 + C 0.88458 4.51999 4.38086 -0.05924 -0.04093 0.03962 286.87103 -297.69421 139.94774 0.00082 0.00000 0.00000 0.00000 + C -0.01745 1.81578 1.75748 -0.03202 -0.01841 -0.00726 712.68401 430.07889 -509.87931 0.00362 0.00000 0.00000 0.00000 + C 0.80076 2.68245 2.65540 -0.00170 0.01985 -0.02282 1186.19007 -484.56078 -894.49886 0.00420 0.00000 0.00000 0.00000 + C 1.63193 0.07274 1.76316 0.10068 -0.04008 0.00970 -343.61318 1356.63948 -427.11880 -0.00456 0.00000 0.00000 0.00000 + C 2.61742 0.99516 2.63601 0.01077 -0.03122 -0.02974 -675.35813 -943.62865 -391.60752 0.00711 0.00000 0.00000 0.00000 + C 1.69225 1.80928 3.47876 0.04330 -0.02333 0.06710 -678.56373 1347.92089 159.69697 0.00906 0.00000 0.00000 0.00000 + C 2.59244 2.60785 4.43148 -0.00851 0.07881 -0.01622 1398.67760 779.78496 682.54507 -0.00233 0.00000 0.00000 0.00000 + C 1.89738 1.72199 0.06386 -0.04465 0.04280 -0.00605 360.34582 175.11214 725.77785 0.00064 0.00000 0.00000 0.00000 + C 2.70717 2.62571 0.89832 0.06855 0.00092 0.03084 -772.64148 112.55606 -116.40481 0.00969 0.00000 0.00000 0.00000 + C 1.81544 3.44552 1.75153 -0.02121 0.04682 0.03769 -423.54788 -1223.32006 527.93003 -0.00324 0.00000 0.00000 0.00000 + C 2.64417 4.45497 2.68489 0.06768 -0.05623 -0.05656 -481.61361 -913.35176 758.35233 -0.00700 0.00000 0.00000 0.00000 + C 3.80168 1.76533 1.90076 -0.08340 -0.00935 -0.04577 -1159.59866 529.69020 -674.08765 -0.03004 0.00000 0.00000 0.00000 + C 4.55449 2.67904 2.81969 -0.02001 0.01696 -0.06777 -120.96959 -703.20953 1787.62211 -0.00239 0.00000 0.00000 0.00000 + C 3.56126 -0.02054 -0.03989 -0.01095 -0.00643 0.08913 548.44803 625.03214 -1197.75773 0.01737 0.00000 0.00000 0.00000 + C 4.56868 0.81753 0.89569 -0.06223 0.02022 -0.02889 505.62907 -1005.04311 94.92175 0.00303 0.00000 0.00000 0.00000 +16 +time= 715.000 (fs) Energy= -92.25722 (Hartree) Temperature= 764.081 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15347 3.60929 3.51560 0.05416 -0.00685 0.00758 -127.19438 208.88392 -640.27833 -0.00918 0.00000 0.00000 0.00000 + C 0.88500 4.51532 4.38390 -0.05923 -0.03031 0.03218 42.14721 -466.70377 304.00043 0.00288 0.00000 0.00000 0.00000 + C -0.01164 1.81932 1.75209 -0.03216 -0.02721 -0.00295 580.51862 354.17605 -539.64833 0.00277 0.00000 0.00000 0.00000 + C 0.81255 2.67843 2.64551 -0.01556 0.02254 -0.01459 1179.38574 -402.23845 -988.61251 0.00668 0.00000 0.00000 0.00000 + C 1.63266 0.08466 1.75930 0.10291 -0.05582 0.02334 72.84833 1191.15593 -386.74899 -0.00694 0.00000 0.00000 0.00000 + C 2.61112 0.98444 2.63086 0.00768 -0.01076 -0.02674 -630.59913 -1072.46815 -514.29774 0.00985 0.00000 0.00000 0.00000 + C 1.68726 1.82180 3.48313 0.05817 -0.03927 0.06553 -499.30766 1251.69483 437.37647 0.00776 0.00000 0.00000 0.00000 + C 2.60607 2.61891 4.43764 -0.01877 0.07973 -0.02503 1363.68688 1105.87750 615.71692 -0.00116 0.00000 0.00000 0.00000 + C 1.89913 1.72551 0.07087 -0.04848 0.02949 -0.00871 175.94516 352.30460 700.99931 0.00229 0.00000 0.00000 0.00000 + C 2.70228 2.62688 0.89843 0.07337 0.00258 0.03066 -489.01886 116.58249 11.35829 0.01060 0.00000 0.00000 0.00000 + C 1.81033 3.43522 1.75837 -0.01499 0.05086 0.03247 -511.03003 -1029.52417 684.02300 -0.00405 0.00000 0.00000 0.00000 + C 2.64215 4.44351 2.69014 0.06670 -0.04123 -0.06135 -201.59258 -1145.62267 524.76504 -0.01091 0.00000 0.00000 0.00000 + C 3.78664 1.77024 1.89213 -0.07448 -0.01759 -0.03822 -1504.21300 491.27332 -863.06126 -0.03026 0.00000 0.00000 0.00000 + C 4.55245 2.67271 2.83476 -0.02257 0.02237 -0.08842 -203.50218 -632.86545 1507.68423 -0.00396 0.00000 0.00000 0.00000 + C 3.56629 -0.01455 -0.04818 -0.00947 -0.01409 0.10276 503.36954 598.70001 -829.00982 0.02202 0.00000 0.00000 0.00000 + C 4.57116 0.80832 0.89545 -0.06786 0.03458 -0.02949 248.55635 -921.22599 -24.26672 0.00160 0.00000 0.00000 0.00000 +16 +time= 716.000 (fs) Energy= -92.25729 (Hartree) Temperature= 742.221 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15250 3.61110 3.50952 0.05505 -0.01185 0.00880 96.89661 180.81612 -608.69396 -0.01225 0.00000 0.00000 0.00000 + C 0.88298 4.50940 4.38827 -0.05618 -0.01936 0.02405 -202.60312 -591.77340 437.30986 0.00514 0.00000 0.00000 0.00000 + C -0.00717 1.82174 1.74657 -0.03170 -0.03448 0.00044 447.69457 241.91529 -551.58239 0.00215 0.00000 0.00000 0.00000 + C 0.82371 2.67534 2.63502 -0.02815 0.02257 -0.00375 1115.18921 -308.81014 -1048.68923 0.00882 0.00000 0.00000 0.00000 + C 1.63765 0.09426 1.75640 0.10097 -0.06864 0.03383 498.48157 960.62607 -290.01229 -0.00858 0.00000 0.00000 0.00000 + C 2.60513 0.97327 2.62462 0.00628 0.00868 -0.02129 -598.68724 -1116.68852 -624.61476 0.01219 0.00000 0.00000 0.00000 + C 1.68467 1.83269 3.49021 0.06822 -0.05133 0.05965 -258.66668 1089.57363 708.55744 0.00617 0.00000 0.00000 0.00000 + C 2.61893 2.63327 4.44276 -0.02697 0.07712 -0.03077 1286.24268 1435.79805 512.46193 -0.00005 0.00000 0.00000 0.00000 + C 1.89889 1.73026 0.07752 -0.04979 0.01476 -0.01296 -24.33513 474.46757 665.25814 0.00338 0.00000 0.00000 0.00000 + C 2.70042 2.62815 0.89981 0.07379 0.00412 0.03010 -185.52164 127.51031 138.38519 0.01099 0.00000 0.00000 0.00000 + C 1.80460 3.42703 1.76656 -0.00640 0.05423 0.02388 -572.86040 -818.98704 818.52875 -0.00458 0.00000 0.00000 0.00000 + C 2.64290 4.43035 2.69286 0.06126 -0.02414 -0.06134 74.33356 -1315.82344 271.35029 -0.01422 0.00000 0.00000 0.00000 + C 3.76852 1.77443 1.88192 -0.06463 -0.02462 -0.03089 -1811.99522 418.79837 -1020.81561 -0.02918 0.00000 0.00000 0.00000 + C 4.54949 2.66731 2.84619 -0.02455 0.02582 -0.10426 -296.66326 -540.11200 1142.37888 -0.00534 0.00000 0.00000 0.00000 + C 3.57094 -0.00914 -0.05222 -0.00706 -0.02066 0.11050 464.35715 540.68390 -403.88153 0.02550 0.00000 0.00000 0.00000 + C 4.57084 0.80054 0.89399 -0.07026 0.04682 -0.02689 -31.86268 -777.99477 -145.94070 -0.00015 0.00000 0.00000 0.00000 +16 +time= 717.000 (fs) Energy= -92.26135 (Hartree) Temperature= 768.893 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14925 3.61242 3.50380 0.05472 -0.01598 0.00943 324.54070 132.06612 -572.08236 -0.01491 0.00000 0.00000 0.00000 + C 0.87863 4.50269 4.39364 -0.04998 -0.00942 0.01616 -434.85656 -671.56916 536.96786 0.00734 0.00000 0.00000 0.00000 + C -0.00400 1.82273 1.74107 -0.03126 -0.03949 0.00307 316.63686 99.60513 -549.54338 0.00198 0.00000 0.00000 0.00000 + C 0.83369 2.67319 2.62438 -0.03863 0.01960 0.00962 998.84084 -215.25861 -1063.97725 0.01042 0.00000 0.00000 0.00000 + C 1.64681 0.10103 1.75490 0.09395 -0.07801 0.04017 915.98584 677.08264 -149.91288 -0.00923 0.00000 0.00000 0.00000 + C 2.59940 0.96246 2.61749 0.00710 0.02592 -0.01311 -572.67773 -1080.54776 -712.40617 0.01378 0.00000 0.00000 0.00000 + C 1.68491 1.84147 3.49977 0.07265 -0.05859 0.04967 23.42588 877.60535 955.41150 0.00446 0.00000 0.00000 0.00000 + C 2.63068 2.65082 4.44662 -0.03261 0.07030 -0.03310 1174.77132 1754.89994 385.48005 0.00059 0.00000 0.00000 0.00000 + C 1.89659 1.73561 0.08364 -0.04871 0.00037 -0.01808 -230.14789 535.73110 611.92443 0.00396 0.00000 0.00000 0.00000 + C 2.70162 2.62960 0.90244 0.06951 0.00519 0.02860 119.59640 144.78505 263.05495 0.01081 0.00000 0.00000 0.00000 + C 1.79861 3.42109 1.77573 0.00406 0.05727 0.01231 -599.29132 -594.51120 917.50607 -0.00467 0.00000 0.00000 0.00000 + C 2.64617 4.41620 2.69304 0.05259 -0.00626 -0.05697 327.63776 -1415.38934 17.98100 -0.01674 0.00000 0.00000 0.00000 + C 3.74773 1.77760 1.87044 -0.05405 -0.03012 -0.02407 -2079.18123 317.25252 -1148.30829 -0.02634 0.00000 0.00000 0.00000 + C 4.54550 2.66297 2.85330 -0.02539 0.02730 -0.11463 -398.14731 -433.10839 711.55410 -0.00696 0.00000 0.00000 0.00000 + C 3.57529 -0.00459 -0.05168 -0.00433 -0.02560 0.11149 435.19840 455.53252 53.22156 0.02784 0.00000 0.00000 0.00000 + C 4.56762 0.79470 0.89142 -0.06918 0.05638 -0.02110 -322.33197 -584.17590 -256.87120 -0.00231 0.00000 0.00000 0.00000 +16 +time= 718.000 (fs) Energy= -92.26924 (Hartree) Temperature= 848.611 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14375 3.61308 3.49847 0.05305 -0.01898 0.00942 550.65818 66.28544 -532.93731 -0.01716 0.00000 0.00000 0.00000 + C 0.87221 4.49558 4.39968 -0.04081 -0.00143 0.00910 -641.60496 -710.23254 603.91533 0.00927 0.00000 0.00000 0.00000 + C -0.00213 1.82210 1.73571 -0.03122 -0.04164 0.00509 187.29051 -63.35788 -536.72425 0.00233 0.00000 0.00000 0.00000 + C 0.84208 2.67185 2.61414 -0.04645 0.01387 0.02492 838.99409 -133.92917 -1024.07552 0.01148 0.00000 0.00000 0.00000 + C 1.65985 0.10458 1.75506 0.08130 -0.08346 0.04177 1304.32731 354.84465 16.30819 -0.00888 0.00000 0.00000 0.00000 + C 2.59397 0.95273 2.60983 0.01046 0.03998 -0.00233 -543.42328 -973.10070 -766.45893 0.01456 0.00000 0.00000 0.00000 + C 1.68814 1.84783 3.51138 0.07128 -0.06085 0.03617 323.68904 635.65412 1160.89924 0.00258 0.00000 0.00000 0.00000 + C 2.64108 2.67128 4.44911 -0.03516 0.05888 -0.03183 1039.84457 2045.86548 248.76158 0.00040 0.00000 0.00000 0.00000 + C 1.89227 1.74099 0.08902 -0.04560 -0.01196 -0.02338 -431.66054 537.54593 537.31277 0.00409 0.00000 0.00000 0.00000 + C 2.70569 2.63126 0.90626 0.06047 0.00559 0.02546 406.86853 166.52898 381.43031 0.01028 0.00000 0.00000 0.00000 + C 1.79278 3.41751 1.78542 0.01549 0.06000 -0.00161 -582.60908 -357.44015 968.53880 -0.00440 0.00000 0.00000 0.00000 + C 2.65162 4.40179 2.69086 0.04204 0.01116 -0.04889 544.94231 -1440.97031 -217.41833 -0.01835 0.00000 0.00000 0.00000 + C 3.72470 1.77953 1.85796 -0.04295 -0.03372 -0.01774 -2302.77853 193.01671 -1247.67335 -0.02179 0.00000 0.00000 0.00000 + C 4.54047 2.65977 2.85568 -0.02453 0.02666 -0.11914 -503.22425 -319.94701 237.76628 -0.00896 0.00000 0.00000 0.00000 + C 3.57946 -0.00109 -0.04654 -0.00189 -0.02844 0.10496 417.17684 350.00475 514.30580 0.02923 0.00000 0.00000 0.00000 + C 4.56153 0.79119 0.88798 -0.06467 0.06306 -0.01239 -608.49073 -350.76829 -343.95063 -0.00468 0.00000 0.00000 0.00000 +16 +time= 719.000 (fs) Energy= -92.27975 (Hartree) Temperature= 972.476 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13605 3.61296 3.49353 0.05008 -0.02073 0.00887 769.77774 -11.85149 -493.88650 -0.01906 0.00000 0.00000 0.00000 + C 0.86411 4.48843 4.40609 -0.02895 0.00417 0.00310 -810.56228 -715.81511 641.65157 0.01091 0.00000 0.00000 0.00000 + C -0.00155 1.81975 1.73055 -0.03159 -0.04059 0.00695 58.00964 -235.18673 -515.58418 0.00292 0.00000 0.00000 0.00000 + C 0.84855 2.67109 2.60493 -0.05115 0.00627 0.04082 646.74672 -76.24596 -920.93423 0.01214 0.00000 0.00000 0.00000 + C 1.67625 0.10468 1.75695 0.06297 -0.08468 0.03864 1640.25722 10.11230 189.11865 -0.00745 0.00000 0.00000 0.00000 + C 2.58897 0.94466 2.60207 0.01610 0.05026 0.01066 -500.36745 -807.48268 -775.99677 0.01448 0.00000 0.00000 0.00000 + C 1.69433 1.85167 3.52448 0.06474 -0.05847 0.02030 618.20290 384.38714 1310.54683 0.00045 0.00000 0.00000 0.00000 + C 2.65002 2.69417 4.45028 -0.03478 0.04266 -0.02721 894.26005 2289.64996 117.27084 -0.00054 0.00000 0.00000 0.00000 + C 1.88607 1.74587 0.09342 -0.04085 -0.02127 -0.02827 -620.39306 488.41200 440.76157 0.00366 0.00000 0.00000 0.00000 + C 2.71225 2.63316 0.91113 0.04699 0.00546 0.02007 656.67970 189.98676 486.81357 0.00958 0.00000 0.00000 0.00000 + C 1.78759 3.41642 1.79504 0.02663 0.06213 -0.01649 -518.79001 -109.02821 961.98414 -0.00391 0.00000 0.00000 0.00000 + C 2.65881 4.38784 2.68667 0.03067 0.02719 -0.03782 718.53971 -1394.49321 -419.45516 -0.01905 0.00000 0.00000 0.00000 + C 3.69989 1.78007 1.84475 -0.03106 -0.03529 -0.01172 -2480.55190 53.94717 -1320.91925 -0.01615 0.00000 0.00000 0.00000 + C 4.53442 2.65768 2.85313 -0.02172 0.02390 -0.11774 -604.85120 -209.39817 -254.69694 -0.01091 0.00000 0.00000 0.00000 + C 3.58355 0.00124 -0.03706 -0.00014 -0.02884 0.09077 409.13871 232.73467 948.38583 0.02962 0.00000 0.00000 0.00000 + C 4.55277 0.79029 0.88403 -0.05708 0.06676 -0.00131 -876.09649 -89.72844 -395.05997 -0.00669 0.00000 0.00000 0.00000 +16 +time= 720.000 (fs) Energy= -92.29087 (Hartree) Temperature= 1118.635 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12628 3.61199 3.48896 0.04585 -0.02131 0.00823 976.60296 -97.27644 -457.11807 -0.02040 0.00000 0.00000 0.00000 + C 0.85480 4.48144 4.41264 -0.01495 0.00738 -0.00214 -930.48549 -698.28160 654.54670 0.01202 0.00000 0.00000 0.00000 + C -0.00228 1.81572 1.72568 -0.03213 -0.03639 0.00905 -72.83682 -402.71718 -486.76308 0.00358 0.00000 0.00000 0.00000 + C 0.85290 2.67059 2.59741 -0.05231 -0.00216 0.05549 435.03291 -50.04138 -752.06460 0.01254 0.00000 0.00000 0.00000 + C 1.69526 0.10128 1.76044 0.03961 -0.08143 0.03163 1900.39520 -339.71771 348.98040 -0.00477 0.00000 0.00000 0.00000 + C 2.58463 0.93866 2.59475 0.02340 0.05628 0.02503 -434.04091 -599.40846 -731.82113 0.01335 0.00000 0.00000 0.00000 + C 1.70318 1.85310 3.53843 0.05405 -0.05224 0.00340 885.65685 142.91978 1394.57866 -0.00180 0.00000 0.00000 0.00000 + C 2.65753 2.71884 4.45033 -0.03195 0.02167 -0.01983 750.24158 2466.29821 4.87419 -0.00227 0.00000 0.00000 0.00000 + C 1.87817 1.74988 0.09666 -0.03486 -0.02700 -0.03242 -789.51230 400.76067 323.98779 0.00280 0.00000 0.00000 0.00000 + C 2.72076 2.63529 0.91683 0.02971 0.00504 0.01210 850.75375 212.82860 569.88103 0.00890 0.00000 0.00000 0.00000 + C 1.78350 3.41790 1.80398 0.03607 0.06313 -0.03073 -408.92413 148.12160 893.91567 -0.00316 0.00000 0.00000 0.00000 + C 2.66726 4.37503 2.68091 0.01933 0.04101 -0.02456 845.13732 -1281.81699 -575.73835 -0.01916 0.00000 0.00000 0.00000 + C 3.67380 1.77916 1.83106 -0.01800 -0.03478 -0.00566 -2609.19709 -91.69232 -1369.28690 -0.00999 0.00000 0.00000 0.00000 + C 4.52747 2.65658 2.84572 -0.01710 0.01907 -0.11058 -694.86755 -110.32647 -741.38066 -0.01264 0.00000 0.00000 0.00000 + C 3.58764 0.00238 -0.02382 0.00087 -0.02664 0.06936 408.34401 113.78025 1323.79025 0.02909 0.00000 0.00000 0.00000 + C 4.54165 0.79216 0.88003 -0.04688 0.06768 0.01129 -1112.30030 186.56944 -400.38190 -0.00808 0.00000 0.00000 0.00000 +16 +time= 721.000 (fs) Energy= -92.30022 (Hartree) Temperature= 1257.240 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11462 3.61014 3.48473 0.04049 -0.02085 0.00787 1165.98786 -185.19194 -423.01390 -0.02091 0.00000 0.00000 0.00000 + C 0.84488 4.47477 4.41910 0.00038 0.00852 -0.00710 -992.49941 -667.58706 645.77482 0.01234 0.00000 0.00000 0.00000 + C -0.00433 1.81019 1.72119 -0.03246 -0.02950 0.01177 -205.85659 -552.98573 -449.25850 0.00430 0.00000 0.00000 0.00000 + C 0.85509 2.67000 2.59219 -0.04947 -0.01004 0.06706 218.57888 -58.78533 -522.53799 0.01270 0.00000 0.00000 0.00000 + C 1.71590 0.09452 1.76524 0.01256 -0.07366 0.02215 2063.99090 -676.21868 479.83346 -0.00116 0.00000 0.00000 0.00000 + C 2.58125 0.93500 2.58847 0.03126 0.05775 0.03946 -337.48505 -366.55610 -628.23300 0.01148 0.00000 0.00000 0.00000 + C 1.71427 1.85237 3.55252 0.04044 -0.04308 -0.01310 1108.94811 -72.90081 1408.71031 -0.00413 0.00000 0.00000 0.00000 + C 2.66371 2.74440 4.44956 -0.02762 -0.00323 -0.01056 617.96242 2556.05521 -77.03237 -0.00472 0.00000 0.00000 0.00000 + C 1.86884 1.75277 0.09856 -0.02804 -0.02938 -0.03570 -933.81900 289.28790 190.02967 0.00163 0.00000 0.00000 0.00000 + C 2.73049 2.63763 0.92303 0.00957 0.00479 0.00153 973.39256 233.84031 620.02116 0.00835 0.00000 0.00000 0.00000 + C 1.78090 3.42200 1.81165 0.04247 0.06225 -0.04252 -259.96604 409.32663 766.95706 -0.00204 0.00000 0.00000 0.00000 + C 2.67651 4.36391 2.67414 0.00849 0.05215 -0.01008 924.88374 -1112.06717 -677.17497 -0.01908 0.00000 0.00000 0.00000 + C 3.64696 1.77680 1.81713 -0.00318 -0.03221 0.00091 -2683.80979 -235.31753 -1392.61434 -0.00417 0.00000 0.00000 0.00000 + C 4.51982 2.65626 2.83373 -0.01103 0.01232 -0.09816 -765.76186 -31.30470 -1198.47639 -0.01393 0.00000 0.00000 0.00000 + C 3.59175 0.00242 -0.00771 0.00143 -0.02186 0.04187 411.76167 3.82568 1610.64010 0.02800 0.00000 0.00000 0.00000 + C 4.52859 0.79683 0.87649 -0.03466 0.06594 0.02439 -1306.30839 466.57930 -353.62512 -0.00865 0.00000 0.00000 0.00000 +16 +time= 722.000 (fs) Energy= -92.30579 (Hartree) Temperature= 1358.288 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10129 3.60742 3.48082 0.03404 -0.01959 0.00827 1333.22775 -271.37460 -390.41853 -0.02057 0.00000 0.00000 0.00000 + C 0.83497 4.46844 4.42526 0.01595 0.00811 -0.01215 -991.07518 -632.35197 616.47163 0.01224 0.00000 0.00000 0.00000 + C -0.00774 1.80344 1.71719 -0.03210 -0.02051 0.01531 -340.24615 -674.92010 -400.54583 0.00456 0.00000 0.00000 0.00000 + C 0.85523 2.66900 2.58974 -0.04251 -0.01646 0.07387 13.86967 -100.29035 -245.21833 0.01263 0.00000 0.00000 0.00000 + C 1.73705 0.08471 1.77095 -0.01583 -0.06144 0.01222 2115.75444 -980.76301 571.47518 0.00245 0.00000 0.00000 0.00000 + C 2.57917 0.93372 2.58382 0.03838 0.05442 0.05243 -208.40579 -127.77565 -465.01323 0.00925 0.00000 0.00000 0.00000 + C 1.72703 1.84986 3.56606 0.02510 -0.03208 -0.02780 1275.97383 -250.97020 1354.60472 -0.00669 0.00000 0.00000 0.00000 + C 2.66874 2.76982 4.44835 -0.02278 -0.03084 -0.00060 503.58647 2542.71815 -120.62146 -0.00719 0.00000 0.00000 0.00000 + C 1.85834 1.75445 0.09899 -0.02070 -0.02899 -0.03811 -1049.90712 167.83291 42.46790 0.00050 0.00000 0.00000 0.00000 + C 2.74062 2.64017 0.92929 -0.01211 0.00517 -0.01130 1012.81516 253.67029 626.40188 0.00798 0.00000 0.00000 0.00000 + C 1.78006 3.42866 1.81756 0.04478 0.05901 -0.05047 -84.52980 666.71572 591.19327 -0.00052 0.00000 0.00000 0.00000 + C 2.68611 4.35494 2.66695 -0.00160 0.06033 0.00469 959.83542 -896.42239 -718.81635 -0.01870 0.00000 0.00000 0.00000 + C 3.61999 1.77312 1.80324 0.01312 -0.02762 0.00823 -2697.11292 -368.44769 -1388.79978 0.00065 0.00000 0.00000 0.00000 + C 4.51170 2.65646 2.81769 -0.00416 0.00402 -0.08129 -811.54007 19.64427 -1604.25068 -0.01484 0.00000 0.00000 0.00000 + C 3.59593 0.00155 0.01012 0.00185 -0.01482 0.01021 417.51767 -86.52287 1783.80706 0.02640 0.00000 0.00000 0.00000 + C 4.51409 0.80422 0.87396 -0.02099 0.06184 0.03669 -1449.76337 739.25750 -252.73747 -0.00815 0.00000 0.00000 0.00000 +16 +time= 723.000 (fs) Energy= -92.30647 (Hartree) Temperature= 1400.396 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08655 3.60390 3.47726 0.02653 -0.01761 0.00982 1473.84901 -352.49975 -356.27240 -0.01948 0.00000 0.00000 0.00000 + C 0.82572 4.46245 4.43092 0.03063 0.00675 -0.01734 -925.24352 -598.96210 566.20253 0.01169 0.00000 0.00000 0.00000 + C -0.01247 1.79584 1.71381 -0.03065 -0.01031 0.01962 -473.05757 -759.87829 -337.29796 0.00436 0.00000 0.00000 0.00000 + C 0.85361 2.66731 2.59034 -0.03162 -0.02078 0.07509 -162.01366 -168.48265 60.15997 0.01239 0.00000 0.00000 0.00000 + C 1.75756 0.07237 1.77717 -0.04300 -0.04521 0.00369 2050.18978 -1234.92770 621.93317 0.00556 0.00000 0.00000 0.00000 + C 2.57867 0.93469 2.58133 0.04356 0.04631 0.06250 -49.84682 97.09858 -248.30128 0.00722 0.00000 0.00000 0.00000 + C 1.74083 1.84602 3.57846 0.00920 -0.02032 -0.03968 1379.65349 -383.76064 1239.59587 -0.00970 0.00000 0.00000 0.00000 + C 2.67283 2.79398 4.44712 -0.01819 -0.05963 0.00871 409.30140 2415.06605 -123.17181 -0.00914 0.00000 0.00000 0.00000 + C 1.84698 1.75493 0.09784 -0.01312 -0.02665 -0.03968 -1135.60961 47.82354 -115.14536 -0.00058 0.00000 0.00000 0.00000 + C 2.75025 2.64292 0.93509 -0.03392 0.00638 -0.02556 962.62046 274.91288 579.64637 0.00783 0.00000 0.00000 0.00000 + C 1.78106 3.43777 1.82138 0.04261 0.05320 -0.05390 100.48650 910.55314 382.46644 0.00115 0.00000 0.00000 0.00000 + C 2.69564 4.34847 2.65996 -0.01082 0.06561 0.01870 953.09742 -647.11707 -699.46044 -0.01778 0.00000 0.00000 0.00000 + C 3.59356 1.76829 1.78970 0.03016 -0.02098 0.01623 -2642.97344 -482.78797 -1354.81183 0.00395 0.00000 0.00000 0.00000 + C 4.50341 2.65682 2.79829 0.00288 -0.00530 -0.06124 -828.85501 36.10377 -1940.39811 -0.01526 0.00000 0.00000 0.00000 + C 3.60018 0.00007 0.02838 0.00253 -0.00611 -0.02300 425.04692 -147.94559 1825.96413 0.02425 0.00000 0.00000 0.00000 + C 4.49872 0.81417 0.87295 -0.00652 0.05550 0.04690 -1536.64537 994.80381 -101.10929 -0.00644 0.00000 0.00000 0.00000 +16 +time= 724.000 (fs) Energy= -92.30240 (Hartree) Temperature= 1376.809 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07072 3.59964 3.47410 0.01808 -0.01489 0.01261 1583.48897 -425.52805 -315.87869 -0.01770 0.00000 0.00000 0.00000 + C 0.81773 4.45674 4.43587 0.04330 0.00487 -0.02230 -798.67684 -571.26768 494.29020 0.01051 0.00000 0.00000 0.00000 + C -0.01847 1.78781 1.71125 -0.02780 0.00040 0.02431 -599.86493 -802.71277 -256.41696 0.00388 0.00000 0.00000 0.00000 + C 0.85068 2.66477 2.59404 -0.01758 -0.02294 0.07062 -292.80739 -254.61578 370.42159 0.01202 0.00000 0.00000 0.00000 + C 1.77628 0.05814 1.78354 -0.06658 -0.02585 -0.00218 1872.33381 -1422.08287 636.98088 0.00773 0.00000 0.00000 0.00000 + C 2.57997 0.93758 2.58143 0.04589 0.03369 0.06868 130.19821 288.35114 9.88554 0.00567 0.00000 0.00000 0.00000 + C 1.75500 1.84134 3.58921 -0.00636 -0.00852 -0.04805 1417.60677 -468.01381 1075.31584 -0.01287 0.00000 0.00000 0.00000 + C 2.67617 2.81566 4.44624 -0.01419 -0.08752 0.01633 334.03854 2168.28996 -87.39046 -0.01009 0.00000 0.00000 0.00000 + C 1.83508 1.75430 0.09504 -0.00556 -0.02299 -0.04043 -1189.93571 -62.57128 -279.43733 -0.00164 0.00000 0.00000 0.00000 + C 2.75847 2.64593 0.93982 -0.05424 0.00831 -0.04022 822.32512 301.07304 473.74164 0.00780 0.00000 0.00000 0.00000 + C 1.78383 3.44907 1.82298 0.03641 0.04512 -0.05273 276.59786 1130.30121 159.39506 0.00271 0.00000 0.00000 0.00000 + C 2.70472 4.34471 2.65373 -0.01908 0.06803 0.03112 908.27827 -376.05952 -622.38314 -0.01628 0.00000 0.00000 0.00000 + C 3.56838 1.76259 1.77682 0.04662 -0.01256 0.02406 -2518.33960 -569.74235 -1287.94817 0.00583 0.00000 0.00000 0.00000 + C 4.49524 2.65696 2.77635 0.00939 -0.01505 -0.03956 -817.03009 13.95793 -2193.80490 -0.01538 0.00000 0.00000 0.00000 + C 3.60453 -0.00166 0.04569 0.00368 0.00353 -0.05475 435.45162 -173.42087 1730.65279 0.02178 0.00000 0.00000 0.00000 + C 4.48309 0.82641 0.87388 0.00811 0.04716 0.05374 -1563.66459 1224.04170 92.57610 -0.00396 0.00000 0.00000 0.00000 +16 +time= 725.000 (fs) Energy= -92.29496 (Hartree) Temperature= 1297.964 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05413 3.59477 3.47146 0.00883 -0.01161 0.01666 1658.21240 -487.28086 -264.07397 -0.01520 0.00000 0.00000 0.00000 + C 0.81153 4.45123 4.43989 0.05323 0.00288 -0.02640 -619.65744 -551.31999 401.77737 0.00881 0.00000 0.00000 0.00000 + C -0.02561 1.77980 1.70969 -0.02337 0.01066 0.02893 -714.84169 -801.27655 -156.23743 0.00304 0.00000 0.00000 0.00000 + C 0.84702 2.66127 2.60066 -0.00158 -0.02333 0.06103 -365.51645 -349.66844 662.07234 0.01164 0.00000 0.00000 0.00000 + C 1.79225 0.04285 1.78982 -0.08495 -0.00453 -0.00527 1597.02157 -1529.17048 627.64910 0.00895 0.00000 0.00000 0.00000 + C 2.58317 0.94185 2.58437 0.04516 0.01724 0.07059 319.88962 427.43686 293.50885 0.00430 0.00000 0.00000 0.00000 + C 1.76892 1.83631 3.59797 -0.02081 0.00273 -0.05254 1391.30134 -503.46454 876.33133 -0.01578 0.00000 0.00000 0.00000 + C 2.67893 2.83372 4.44604 -0.01081 -0.11231 0.02139 275.34056 1806.24088 -20.19444 -0.01010 0.00000 0.00000 0.00000 + C 1.82295 1.75273 0.09057 0.00177 -0.01864 -0.04043 -1212.92506 -157.81667 -446.89766 -0.00224 0.00000 0.00000 0.00000 + C 2.76445 2.64928 0.94290 -0.07164 0.01046 -0.05387 598.02853 335.20676 307.14705 0.00768 0.00000 0.00000 0.00000 + C 1.78810 3.46224 1.82239 0.02714 0.03548 -0.04753 427.12372 1316.65523 -58.92203 0.00385 0.00000 0.00000 0.00000 + C 2.71301 4.34376 2.64879 -0.02637 0.06785 0.04122 829.37012 -94.98092 -494.04802 -0.01415 0.00000 0.00000 0.00000 + C 3.54512 1.75638 1.76493 0.06114 -0.00222 0.03110 -2325.62837 -621.87925 -1188.79881 0.00695 0.00000 0.00000 0.00000 + C 4.48746 2.65648 2.75277 0.01465 -0.02445 -0.01776 -778.21422 -48.47589 -2357.70117 -0.01588 0.00000 0.00000 0.00000 + C 3.60904 -0.00325 0.06073 0.00506 0.01322 -0.08206 450.65313 -159.02160 1503.95399 0.01938 0.00000 0.00000 0.00000 + C 4.46779 0.84059 0.87702 0.02233 0.03678 0.05620 -1530.15778 1418.81545 314.43350 -0.00124 0.00000 0.00000 0.00000 +16 +time= 726.000 (fs) Energy= -92.28632 (Hartree) Temperature= 1188.150 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03719 3.58942 3.46951 -0.00102 -0.00780 0.02185 1694.79189 -535.32721 -195.49710 -0.01220 0.00000 0.00000 0.00000 + C 0.80754 4.44583 4.44281 0.05994 0.00115 -0.02891 -399.51044 -539.45020 292.29033 0.00687 0.00000 0.00000 0.00000 + C -0.03373 1.77223 1.70932 -0.01724 0.01979 0.03272 -811.39195 -757.23824 -36.95747 0.00177 0.00000 0.00000 0.00000 + C 0.84330 2.65681 2.60980 0.01495 -0.02226 0.04740 -372.00491 -446.18419 914.09067 0.01130 0.00000 0.00000 0.00000 + C 1.80471 0.02737 1.79587 -0.09742 0.01709 -0.00634 1245.85853 -1547.96008 605.52259 0.00926 0.00000 0.00000 0.00000 + C 2.58824 0.94684 2.59022 0.04176 -0.00164 0.06855 506.64330 498.67026 585.03078 0.00295 0.00000 0.00000 0.00000 + C 1.78197 1.83139 3.60456 -0.03370 0.01314 -0.05323 1305.30126 -492.24617 658.77487 -0.01779 0.00000 0.00000 0.00000 + C 2.68123 2.84714 4.44672 -0.00780 -0.13201 0.02352 230.69130 1341.82052 67.91327 -0.00958 0.00000 0.00000 0.00000 + C 1.81090 1.75038 0.08443 0.00867 -0.01394 -0.03974 -1205.54851 -234.92928 -614.38817 -0.00246 0.00000 0.00000 0.00000 + C 2.76747 2.65306 0.94374 -0.08489 0.01207 -0.06535 301.88463 378.39543 84.09307 0.00766 0.00000 0.00000 0.00000 + C 1.79349 3.47687 1.81983 0.01614 0.02513 -0.03929 539.38385 1463.28589 -255.77164 0.00437 0.00000 0.00000 0.00000 + C 2.72022 4.34561 2.64555 -0.03268 0.06520 0.04852 720.41528 185.48508 -323.94989 -0.01135 0.00000 0.00000 0.00000 + C 3.52439 1.75006 1.75432 0.07258 0.00998 0.03692 -2072.78588 -631.12261 -1060.53479 0.00728 0.00000 0.00000 0.00000 + C 4.48029 2.65498 2.72846 0.01826 -0.03258 0.00280 -717.56918 -149.62836 -2431.45885 -0.01645 0.00000 0.00000 0.00000 + C 3.61376 -0.00430 0.07237 0.00621 0.02190 -0.10245 471.63337 -104.40529 1164.37106 0.01729 0.00000 0.00000 0.00000 + C 4.45341 0.85630 0.88249 0.03573 0.02453 0.05383 -1437.79254 1570.83445 546.47128 0.00109 0.00000 0.00000 0.00000 +16 +time= 727.000 (fs) Energy= -92.27894 (Hartree) Temperature= 1078.832 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02028 3.58374 3.46845 -0.01118 -0.00361 0.02795 1690.72673 -567.50772 -105.37310 -0.00894 0.00000 0.00000 0.00000 + C 0.80602 4.44049 4.44453 0.06338 -0.00004 -0.02921 -151.56151 -534.61477 172.55745 0.00497 0.00000 0.00000 0.00000 + C -0.04255 1.76548 1.71030 -0.00938 0.02704 0.03524 -882.53574 -675.33543 98.13394 0.00016 0.00000 0.00000 0.00000 + C 0.84020 2.65143 2.62090 0.03056 -0.02014 0.03107 -310.07651 -538.16558 1109.86184 0.01096 0.00000 0.00000 0.00000 + C 1.81314 0.01260 1.80167 -0.10350 0.03713 -0.00678 843.19420 -1477.25133 579.08242 0.00870 0.00000 0.00000 0.00000 + C 2.59503 0.95176 2.59890 0.03648 -0.02103 0.06331 679.42348 491.94654 868.25657 0.00153 0.00000 0.00000 0.00000 + C 1.79363 1.82701 3.60895 -0.04474 0.02241 -0.05053 1166.11761 -437.85255 438.47722 -0.01849 0.00000 0.00000 0.00000 + C 2.68322 2.85510 4.44837 -0.00484 -0.14505 0.02285 198.58486 796.07611 164.96589 -0.00889 0.00000 0.00000 0.00000 + C 1.79920 1.74745 0.07664 0.01499 -0.00908 -0.03852 -1169.55746 -292.50311 -778.91107 -0.00231 0.00000 0.00000 0.00000 + C 2.76698 2.65735 0.94187 -0.09320 0.01244 -0.07356 -48.97104 428.37253 -186.31449 0.00742 0.00000 0.00000 0.00000 + C 1.79956 3.49254 1.81565 0.00473 0.01481 -0.02911 606.24034 1567.24480 -418.40646 0.00420 0.00000 0.00000 0.00000 + C 2.72607 4.35017 2.64432 -0.03806 0.06038 0.05290 585.42037 455.12905 -123.55270 -0.00791 0.00000 0.00000 0.00000 + C 3.50667 1.74417 1.74524 0.07968 0.02363 0.04128 -1772.57934 -589.77596 -908.10204 0.00708 0.00000 0.00000 0.00000 + C 4.47387 2.65214 2.70426 0.01980 -0.03848 0.02105 -641.94526 -284.26266 -2420.07859 -0.01671 0.00000 0.00000 0.00000 + C 3.61873 -0.00444 0.07978 0.00638 0.02858 -0.11432 497.44693 -13.80322 740.58411 0.01569 0.00000 0.00000 0.00000 + C 4.44051 0.87303 0.89018 0.04806 0.01080 0.04680 -1289.92766 1672.30330 768.81902 0.00253 0.00000 0.00000 0.00000 +16 +time= 728.000 (fs) Energy= -92.27497 (Hartree) Temperature= 1001.171 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00383 3.57792 3.46855 -0.02108 0.00049 0.03428 1644.72773 -582.38556 10.08143 -0.00571 0.00000 0.00000 0.00000 + C 0.80713 4.43514 4.44505 0.06373 -0.00059 -0.02693 110.68430 -534.71427 51.66267 0.00310 0.00000 0.00000 0.00000 + C -0.05176 1.75984 1.71273 0.00006 0.03199 0.03613 -921.10794 -563.47946 243.71600 -0.00149 0.00000 0.00000 0.00000 + C 0.83837 2.64521 2.63328 0.04401 -0.01704 0.01332 -183.50410 -621.40417 1238.19899 0.01061 0.00000 0.00000 0.00000 + C 1.81729 -0.00064 1.80717 -0.10309 0.05364 -0.00767 415.48260 -1323.67323 550.93643 0.00776 0.00000 0.00000 0.00000 + C 2.60333 0.95581 2.61020 0.03019 -0.03892 0.05565 830.48131 405.06286 1129.90945 0.00003 0.00000 0.00000 0.00000 + C 1.80345 1.82356 3.61124 -0.05358 0.03023 -0.04486 981.37634 -345.13198 229.45848 -0.01791 0.00000 0.00000 0.00000 + C 2.68501 2.85706 4.45096 -0.00197 -0.15043 0.01966 178.80051 196.42355 259.31614 -0.00825 0.00000 0.00000 0.00000 + C 1.78813 1.74415 0.06726 0.02034 -0.00419 -0.03679 -1107.38039 -329.99328 -938.28537 -0.00177 0.00000 0.00000 0.00000 + C 2.76264 2.66214 0.93697 -0.09604 0.01129 -0.07774 -434.09897 479.87002 -490.55167 0.00681 0.00000 0.00000 0.00000 + C 1.80582 3.50883 1.81026 -0.00602 0.00512 -0.01786 626.03547 1628.52401 -538.86768 0.00350 0.00000 0.00000 0.00000 + C 2.73036 4.35721 2.64527 -0.04240 0.05365 0.05424 428.27406 704.82769 95.06484 -0.00406 0.00000 0.00000 0.00000 + C 3.49224 1.73925 1.73787 0.08175 0.03779 0.04402 -1442.91643 -492.03026 -737.51783 0.00647 0.00000 0.00000 0.00000 + C 4.46827 2.64771 2.68093 0.01901 -0.04150 0.03629 -559.86731 -443.30250 -2333.13230 -0.01654 0.00000 0.00000 0.00000 + C 3.62397 -0.00339 0.08246 0.00506 0.03240 -0.11711 524.03379 104.39675 267.81787 0.01450 0.00000 0.00000 0.00000 + C 4.42960 0.89020 0.89980 0.05900 -0.00369 0.03575 -1091.02097 1717.00985 962.19257 0.00295 0.00000 0.00000 0.00000 +16 +time= 729.000 (fs) Energy= -92.27572 (Hartree) Temperature= 978.675 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01175 3.57212 3.47007 -0.03013 0.00392 0.04016 1557.83972 -580.40122 151.72991 -0.00287 0.00000 0.00000 0.00000 + C 0.81087 4.42977 4.44445 0.06121 -0.00034 -0.02214 374.46169 -537.22537 -59.78493 0.00146 0.00000 0.00000 0.00000 + C -0.06097 1.75553 1.71666 0.01087 0.03433 0.03538 -920.61468 -431.28265 393.00621 -0.00290 0.00000 0.00000 0.00000 + C 0.83835 2.63829 2.64622 0.05422 -0.01285 -0.00451 -1.29899 -691.92741 1293.18324 0.01015 0.00000 0.00000 0.00000 + C 1.81719 -0.01165 1.81237 -0.09642 0.06508 -0.00976 -10.48518 -1101.93878 519.11552 0.00677 0.00000 0.00000 0.00000 + C 2.61289 0.95825 2.62380 0.02361 -0.05346 0.04622 955.55142 244.08409 1359.91617 -0.00150 0.00000 0.00000 0.00000 + C 1.81105 1.82135 3.61168 -0.05963 0.03588 -0.03685 760.11223 -220.20018 43.87185 -0.01616 0.00000 0.00000 0.00000 + C 2.68672 2.85281 4.45437 0.00051 -0.14754 0.01478 170.92088 -425.59911 340.51119 -0.00772 0.00000 0.00000 0.00000 + C 1.77790 1.74068 0.05635 0.02457 0.00056 -0.03447 -1023.00233 -347.38363 -1090.50951 -0.00110 0.00000 0.00000 0.00000 + C 2.75433 2.66741 0.92885 -0.09352 0.00867 -0.07771 -830.90955 526.47925 -812.08714 0.00604 0.00000 0.00000 0.00000 + C 1.81183 3.52532 1.80413 -0.01547 -0.00373 -0.00646 601.42653 1649.61386 -612.79005 0.00238 0.00000 0.00000 0.00000 + C 2.73289 4.36648 2.64846 -0.04571 0.04530 0.05242 253.24894 926.57269 319.21751 -0.00001 0.00000 0.00000 0.00000 + C 3.48119 1.73589 1.73231 0.07853 0.05096 0.04515 -1104.64940 -335.84774 -555.59710 0.00570 0.00000 0.00000 0.00000 + C 4.46346 2.64156 2.65910 0.01595 -0.04100 0.04807 -481.00751 -614.92800 -2183.18124 -0.01587 0.00000 0.00000 0.00000 + C 3.62942 -0.00101 0.08029 0.00207 0.03290 -0.11129 545.23704 238.28222 -216.49204 0.01312 0.00000 0.00000 0.00000 + C 4.42113 0.90721 0.91090 0.06818 -0.01821 0.02142 -846.83080 1701.70199 1109.89039 0.00250 0.00000 0.00000 0.00000 +16 +time= 730.000 (fs) Energy= -92.28133 (Hartree) Temperature= 1021.255 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02608 3.56647 3.47325 -0.03775 0.00606 0.04474 1433.58260 -564.32116 317.67419 -0.00059 0.00000 0.00000 0.00000 + C 0.81715 4.42438 4.44294 0.05599 0.00074 -0.01526 627.83560 -538.75944 -151.42860 0.00033 0.00000 0.00000 0.00000 + C -0.06972 1.75263 1.72206 0.02258 0.03405 0.03321 -875.38053 -289.45067 539.19310 -0.00393 0.00000 0.00000 0.00000 + C 0.84059 2.63084 2.65896 0.06031 -0.00725 -0.02126 223.16455 -745.17196 1274.44531 0.00941 0.00000 0.00000 0.00000 + C 1.81310 -0.01998 1.81715 -0.08391 0.07052 -0.01336 -408.83809 -832.96600 478.64542 0.00578 0.00000 0.00000 0.00000 + C 2.62342 0.95848 2.63931 0.01712 -0.06309 0.03559 1053.48649 22.92987 1550.92251 -0.00291 0.00000 0.00000 0.00000 + C 1.81619 1.82064 3.61059 -0.06227 0.03854 -0.02695 513.88268 -71.96431 -108.59970 -0.01350 0.00000 0.00000 0.00000 + C 2.68845 2.84245 4.45839 0.00204 -0.13625 0.00898 173.32382 -1035.73845 401.52483 -0.00700 0.00000 0.00000 0.00000 + C 1.76869 1.73723 0.04402 0.02755 0.00493 -0.03129 -921.13423 -345.20964 -1233.15627 -0.00068 0.00000 0.00000 0.00000 + C 2.74216 2.67303 0.91751 -0.08606 0.00523 -0.07342 -1217.28493 562.18613 -1133.50183 0.00524 0.00000 0.00000 0.00000 + C 1.81721 3.54167 1.79773 -0.02323 -0.01150 0.00434 537.75188 1634.08248 -639.59533 0.00105 0.00000 0.00000 0.00000 + C 2.73353 4.37762 2.65382 -0.04778 0.03578 0.04739 64.54776 1113.74962 535.83334 0.00402 0.00000 0.00000 0.00000 + C 3.47340 1.73464 1.72862 0.07062 0.06131 0.04487 -779.65024 -125.26598 -369.01089 0.00492 0.00000 0.00000 0.00000 + C 4.45931 2.63371 2.63925 0.01103 -0.03663 0.05634 -414.74372 -784.57180 -1984.55392 -0.01468 0.00000 0.00000 0.00000 + C 3.63496 0.00273 0.07352 -0.00228 0.02982 -0.09815 554.09151 374.19027 -676.73876 0.01103 0.00000 0.00000 0.00000 + C 4.41548 0.92348 0.92288 0.07490 -0.03156 0.00496 -564.63514 1626.28103 1198.34658 0.00150 0.00000 0.00000 0.00000 +16 +time= 731.000 (fs) Energy= -92.29069 (Hartree) Temperature= 1122.529 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03886 3.56108 3.47827 -0.04375 0.00633 0.04698 1277.80435 -539.44321 502.48050 0.00135 0.00000 0.00000 0.00000 + C 0.82575 4.41902 4.44079 0.04826 0.00264 -0.00708 859.64516 -535.88493 -214.71507 -0.00028 0.00000 0.00000 0.00000 + C -0.07754 1.75115 1.72882 0.03468 0.03119 0.03000 -781.71693 -148.86786 676.30001 -0.00447 0.00000 0.00000 0.00000 + C 0.84531 2.62309 2.67082 0.06183 0.00008 -0.03591 472.80804 -775.34335 1186.37757 0.00834 0.00000 0.00000 0.00000 + C 1.80555 -0.02540 1.82138 -0.06651 0.06966 -0.01813 -755.47566 -541.56346 423.22778 0.00493 0.00000 0.00000 0.00000 + C 2.63467 0.95610 2.65629 0.01063 -0.06678 0.02396 1124.56634 -238.08064 1697.88846 -0.00449 0.00000 0.00000 0.00000 + C 1.81875 1.82151 3.60839 -0.06070 0.03729 -0.01563 256.72963 87.19740 -220.22043 -0.01029 0.00000 0.00000 0.00000 + C 2.69027 2.82646 4.46277 0.00218 -0.11699 0.00285 182.04373 -1599.23764 438.45084 -0.00569 0.00000 0.00000 0.00000 + C 1.76062 1.73398 0.03039 0.02931 0.00864 -0.02682 -806.93662 -325.01528 -1362.69896 -0.00060 0.00000 0.00000 0.00000 + C 2.72643 2.67887 0.90314 -0.07427 0.00170 -0.06514 -1572.81309 583.63864 -1437.23589 0.00420 0.00000 0.00000 0.00000 + C 1.82163 3.55753 1.79152 -0.02925 -0.01829 0.01388 442.00840 1586.36720 -621.85494 -0.00030 0.00000 0.00000 0.00000 + C 2.73221 4.39023 2.66113 -0.04839 0.02559 0.03908 -132.71017 1261.49499 731.56780 0.00772 0.00000 0.00000 0.00000 + C 3.46852 1.73592 1.72678 0.05919 0.06712 0.04332 -487.38630 128.03801 -183.69389 0.00445 0.00000 0.00000 0.00000 + C 4.45562 2.62435 2.62173 0.00479 -0.02836 0.06134 -368.85659 -936.18386 -1751.80344 -0.01293 0.00000 0.00000 0.00000 + C 3.64041 0.00771 0.06270 -0.00726 0.02328 -0.07938 544.96546 497.28484 -1082.73122 0.00766 0.00000 0.00000 0.00000 + C 4.41294 0.93843 0.93507 0.07825 -0.04250 -0.01225 -254.67575 1495.59915 1218.66088 0.00042 0.00000 0.00000 0.00000 +16 +time= 732.000 (fs) Energy= -92.30161 (Hartree) Temperature= 1260.190 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04983 3.55594 3.48524 -0.04787 0.00467 0.04626 1097.16364 -513.42364 696.43310 0.00315 0.00000 0.00000 0.00000 + C 0.83634 4.41377 4.43835 0.03830 0.00530 0.00162 1059.44130 -525.11088 -244.26042 -0.00043 0.00000 0.00000 0.00000 + C -0.08392 1.75095 1.73682 0.04640 0.02619 0.02629 -638.06439 -20.04874 800.07567 -0.00457 0.00000 0.00000 0.00000 + C 0.85260 2.61534 2.68120 0.05853 0.00926 -0.04794 728.70458 -775.18582 1037.61812 0.00702 0.00000 0.00000 0.00000 + C 1.79524 -0.02794 1.82486 -0.04550 0.06289 -0.02326 -1030.20089 -253.69323 348.00994 0.00407 0.00000 0.00000 0.00000 + C 2.64636 0.95095 2.67425 0.00365 -0.06439 0.01136 1168.77907 -514.32925 1796.66201 -0.00642 0.00000 0.00000 0.00000 + C 1.81881 1.82392 3.60554 -0.05452 0.03157 -0.00343 6.01795 241.23104 -285.13544 -0.00699 0.00000 0.00000 0.00000 + C 2.69218 2.80563 4.46727 0.00061 -0.09092 -0.00306 191.31065 -2083.08573 449.95096 -0.00330 0.00000 0.00000 0.00000 + C 1.75376 1.73108 0.01566 0.02976 0.01153 -0.02069 -685.50629 -289.44956 -1473.84891 -0.00086 0.00000 0.00000 0.00000 + C 2.70763 2.68477 0.88607 -0.05889 -0.00137 -0.05343 -1879.61429 590.50171 -1706.84773 0.00240 0.00000 0.00000 0.00000 + C 1.82484 3.57263 1.78587 -0.03355 -0.02428 0.02164 321.34598 1510.60707 -564.73898 -0.00131 0.00000 0.00000 0.00000 + C 2.72888 4.40390 2.67006 -0.04706 0.01512 0.02772 -332.50946 1367.13391 892.86944 0.01084 0.00000 0.00000 0.00000 + C 3.46610 1.73997 1.72673 0.04586 0.06712 0.04049 -242.39771 405.38770 -4.87467 0.00467 0.00000 0.00000 0.00000 + C 4.45213 2.61381 2.60675 -0.00193 -0.01634 0.06330 -348.78701 -1053.61327 -1498.44434 -0.01048 0.00000 0.00000 0.00000 + C 3.64557 0.01364 0.04859 -0.01216 0.01386 -0.05694 515.21767 593.37423 -1411.22310 0.00246 0.00000 0.00000 0.00000 + C 4.41363 0.95163 0.94674 0.07733 -0.04981 -0.02880 69.09920 1319.70445 1167.75434 -0.00026 0.00000 0.00000 0.00000 +16 +time= 733.000 (fs) Energy= -92.31128 (Hartree) Temperature= 1400.401 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05883 3.55100 3.49411 -0.04999 0.00128 0.04224 899.52245 -494.22883 887.39290 0.00490 0.00000 0.00000 0.00000 + C 0.84852 4.40874 4.43597 0.02657 0.00851 0.00984 1218.07458 -503.29746 -237.86930 -0.00020 0.00000 0.00000 0.00000 + C -0.08838 1.75183 1.74590 0.05703 0.01950 0.02239 -445.96101 88.13928 908.46017 -0.00429 0.00000 0.00000 0.00000 + C 0.86231 2.60797 2.68959 0.05068 0.02022 -0.05697 970.95756 -736.99029 839.12530 0.00561 0.00000 0.00000 0.00000 + C 1.78306 -0.02787 1.82738 -0.02232 0.05099 -0.02772 -1218.06311 6.23773 251.56390 0.00291 0.00000 0.00000 0.00000 + C 2.65820 0.94315 2.69269 -0.00394 -0.05637 -0.00172 1184.12681 -780.65276 1843.34825 -0.00879 0.00000 0.00000 0.00000 + C 1.81662 1.82764 3.60254 -0.04373 0.02125 0.00910 -219.11396 371.64801 -299.59278 -0.00372 0.00000 0.00000 0.00000 + C 2.69413 2.78104 4.47164 -0.00255 -0.05992 -0.00864 194.09062 -2459.11869 437.00660 0.00024 0.00000 0.00000 0.00000 + C 1.74814 1.72866 0.00006 0.02876 0.01359 -0.01282 -562.17729 -241.89328 -1559.69944 -0.00181 0.00000 0.00000 0.00000 + C 2.68641 2.69062 0.86679 -0.04093 -0.00354 -0.03866 -2122.83568 584.71332 -1928.03640 -0.00037 0.00000 0.00000 0.00000 + C 1.82667 3.58674 1.78111 -0.03614 -0.02965 0.02718 182.90999 1410.11960 -475.54641 -0.00196 0.00000 0.00000 0.00000 + C 2.72361 4.41820 2.68013 -0.04346 0.00468 0.01389 -526.81616 1429.52624 1007.19868 0.01349 0.00000 0.00000 0.00000 + C 3.46557 1.74680 1.72836 0.03226 0.06074 0.03628 -52.50189 682.79911 162.22972 0.00586 0.00000 0.00000 0.00000 + C 4.44857 2.60260 2.59438 -0.00829 -0.00081 0.06259 -356.48510 -1121.26030 -1237.02248 -0.00708 0.00000 0.00000 0.00000 + C 3.65022 0.02014 0.03212 -0.01636 0.00247 -0.03283 465.19192 650.58739 -1646.95088 -0.00446 0.00000 0.00000 0.00000 + C 4.41752 0.96276 0.95723 0.07149 -0.05293 -0.04345 389.08028 1113.67093 1048.39217 -0.00033 0.00000 0.00000 0.00000 +16 +time= 734.000 (fs) Energy= -92.31700 (Hartree) Temperature= 1505.681 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06576 3.54611 3.50473 -0.05000 -0.00321 0.03515 693.08883 -488.95381 1061.85253 0.00690 0.00000 0.00000 0.00000 + C 0.86180 4.40406 4.43400 0.01356 0.01205 0.01692 1328.17512 -468.10578 -197.35505 0.00001 0.00000 0.00000 0.00000 + C -0.09048 1.75351 1.75591 0.06575 0.01171 0.01840 -209.91310 168.77650 1000.85094 -0.00389 0.00000 0.00000 0.00000 + C 0.87412 2.60143 2.69562 0.03900 0.03233 -0.06287 1180.73645 -653.40886 603.38070 0.00412 0.00000 0.00000 0.00000 + C 1.76996 -0.02570 1.82875 0.00144 0.03527 -0.03048 -1310.10377 217.03450 136.78167 0.00163 0.00000 0.00000 0.00000 + C 2.66988 0.93301 2.71105 -0.01209 -0.04396 -0.01457 1168.07682 -1013.71474 1836.05619 -0.01140 0.00000 0.00000 0.00000 + C 1.81262 1.83223 3.59992 -0.02902 0.00687 0.02126 -399.68625 459.49376 -262.13912 -0.00055 0.00000 0.00000 0.00000 + C 2.69596 2.75397 4.47565 -0.00681 -0.02636 -0.01369 183.80299 -2706.86427 401.09647 0.00437 0.00000 0.00000 0.00000 + C 1.74371 1.72680 -0.01607 0.02599 0.01493 -0.00316 -443.03796 -185.71075 -1612.86730 -0.00347 0.00000 0.00000 0.00000 + C 2.66349 2.69632 0.84591 -0.02146 -0.00477 -0.02138 -2291.82501 570.06438 -2088.05925 -0.00388 0.00000 0.00000 0.00000 + C 1.82701 3.59961 1.77748 -0.03698 -0.03442 0.03033 33.70758 1287.52110 -363.33167 -0.00266 0.00000 0.00000 0.00000 + C 2.71655 4.43269 2.69078 -0.03714 -0.00549 -0.00154 -706.25366 1448.89029 1064.44752 0.01588 0.00000 0.00000 0.00000 + C 3.46639 1.75614 1.73148 0.01960 0.04832 0.03051 81.09669 933.92562 312.04060 0.00766 0.00000 0.00000 0.00000 + C 4.44466 2.59135 2.58459 -0.01361 0.01751 0.05968 -390.54252 -1124.59508 -978.43445 -0.00281 0.00000 0.00000 0.00000 + C 3.65420 0.02675 0.01429 -0.01949 -0.00969 -0.00883 397.78374 660.80618 -1782.88756 -0.01219 0.00000 0.00000 0.00000 + C 4.42437 0.97171 0.96591 0.06061 -0.05179 -0.05530 684.89407 894.84096 868.56778 0.00027 0.00000 0.00000 0.00000 +16 +time= 735.000 (fs) Energy= -92.31690 (Hartree) Temperature= 1544.679 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07062 3.54109 3.51680 -0.04800 -0.00783 0.02564 486.51088 -502.05708 1207.06372 0.00917 0.00000 0.00000 0.00000 + C 0.87565 4.39988 4.43272 -0.00005 0.01577 0.02222 1384.41770 -418.08726 -127.49522 -0.00014 0.00000 0.00000 0.00000 + C -0.08986 1.75569 1.76668 0.07187 0.00360 0.01427 62.11080 217.38480 1076.81009 -0.00387 0.00000 0.00000 0.00000 + C 0.88754 2.59624 2.69906 0.02460 0.04457 -0.06546 1342.13883 -519.57454 343.34228 0.00256 0.00000 0.00000 0.00000 + C 1.75692 -0.02207 1.82885 0.02432 0.01723 -0.03082 -1304.00183 363.05692 10.65009 0.00075 0.00000 0.00000 0.00000 + C 2.68106 0.92106 2.72880 -0.02045 -0.02859 -0.02654 1118.27449 -1195.28802 1775.69205 -0.01372 0.00000 0.00000 0.00000 + C 1.80743 1.83711 3.59818 -0.01160 -0.01022 0.03204 -519.49720 488.06689 -174.36198 0.00227 0.00000 0.00000 0.00000 + C 2.69752 2.72581 4.47909 -0.01132 0.00734 -0.01798 155.80050 -2815.65603 344.36435 0.00889 0.00000 0.00000 0.00000 + C 1.74036 1.72557 -0.03233 0.02126 0.01574 0.00797 -335.40949 -123.79780 -1626.03753 -0.00517 0.00000 0.00000 0.00000 + C 2.63968 2.70183 0.82415 -0.00179 -0.00498 -0.00256 -2380.37308 550.53927 -2176.55402 -0.00858 0.00000 0.00000 0.00000 + C 1.82582 3.61107 1.77510 -0.03625 -0.03852 0.03111 -119.00518 1145.39710 -238.05079 -0.00332 0.00000 0.00000 0.00000 + C 2.70795 4.44695 2.70136 -0.02822 -0.01533 -0.01736 -859.64685 1426.37652 1057.97720 0.01796 0.00000 0.00000 0.00000 + C 3.46801 1.76748 1.73586 0.00856 0.03094 0.02306 162.29764 1133.86839 438.08434 0.01006 0.00000 0.00000 0.00000 + C 4.44020 2.58083 2.57728 -0.01722 0.03757 0.05514 -446.65297 -1052.03420 -731.79004 0.00132 0.00000 0.00000 0.00000 + C 3.65737 0.03296 -0.00391 -0.02141 -0.02139 0.01353 317.38464 620.91132 -1819.50066 -0.01935 0.00000 0.00000 0.00000 + C 4.43372 0.97852 0.97231 0.04522 -0.04701 -0.06378 935.65113 680.89373 639.80612 0.00115 0.00000 0.00000 0.00000 +16 +time= 736.000 (fs) Energy= -92.31050 (Hartree) Temperature= 1501.330 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07350 3.53575 3.52993 -0.04419 -0.01168 0.01446 288.18153 -534.15956 1312.93991 0.01193 0.00000 0.00000 0.00000 + C 0.88949 4.39635 4.43236 -0.01359 0.01939 0.02542 1384.35271 -352.61893 -35.76188 -0.00088 0.00000 0.00000 0.00000 + C -0.08627 1.75801 1.77804 0.07486 -0.00401 0.00965 359.38927 232.55971 1135.66262 -0.00373 0.00000 0.00000 0.00000 + C 0.90198 2.59289 2.69978 0.00908 0.05568 -0.06459 1443.97889 -335.02200 72.58176 0.00066 0.00000 0.00000 0.00000 + C 1.74489 -0.01773 1.82769 0.04515 -0.00152 -0.02868 -1203.32160 434.59889 -116.88648 0.00030 0.00000 0.00000 0.00000 + C 2.69140 0.90792 2.74546 -0.02842 -0.01194 -0.03728 1033.83978 -1313.22595 1665.85087 -0.01545 0.00000 0.00000 0.00000 + C 1.80176 1.84157 3.59776 0.00678 -0.02823 0.04031 -567.31975 446.09884 -42.00294 0.00528 0.00000 0.00000 0.00000 + C 2.69861 2.69796 4.48179 -0.01510 0.03898 -0.02103 109.10674 -2785.02101 269.91496 0.01264 0.00000 0.00000 0.00000 + C 1.73788 1.72498 -0.04826 0.01454 0.01642 0.01988 -247.40669 -58.44308 -1593.23328 -0.00677 0.00000 0.00000 0.00000 + C 2.61581 2.70713 0.80227 0.01683 -0.00460 0.01666 -2387.65637 530.23729 -2187.26144 -0.01365 0.00000 0.00000 0.00000 + C 1.82313 3.62093 1.77400 -0.03416 -0.04170 0.02968 -268.77472 986.43689 -109.54408 -0.00412 0.00000 0.00000 0.00000 + C 2.69819 4.46058 2.71122 -0.01665 -0.02489 -0.03257 -976.18405 1363.28765 986.07828 0.01967 0.00000 0.00000 0.00000 + C 3.46999 1.78010 1.74119 -0.00074 0.01037 0.01429 197.80031 1262.09712 533.30996 0.01237 0.00000 0.00000 0.00000 + C 4.43502 2.57187 2.57224 -0.01878 0.05779 0.04948 -517.73404 -896.41745 -503.93799 0.00508 0.00000 0.00000 0.00000 + C 3.65966 0.03829 -0.02154 -0.02252 -0.03162 0.03326 228.99332 532.77657 -1763.67438 -0.02553 0.00000 0.00000 0.00000 + C 4.44495 0.98339 0.97607 0.02654 -0.03967 -0.06857 1122.75467 486.81501 375.96413 0.00220 0.00000 0.00000 0.00000 +16 +time= 737.000 (fs) Energy= -92.29890 (Hartree) Temperature= 1379.795 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07456 3.52993 3.54365 -0.03921 -0.01388 0.00233 105.55266 -582.14726 1372.62970 0.01453 0.00000 0.00000 0.00000 + C 0.90277 4.39363 4.43306 -0.02639 0.02269 0.02669 1328.24106 -272.12854 69.24168 -0.00210 0.00000 0.00000 0.00000 + C -0.07958 1.76018 1.78979 0.07438 -0.01014 0.00403 669.01375 216.31576 1175.45172 -0.00366 0.00000 0.00000 0.00000 + C 0.91680 2.59184 2.69784 -0.00597 0.06419 -0.05996 1481.62252 -104.50733 -194.55015 -0.00159 0.00000 0.00000 0.00000 + C 1.73472 -0.01344 1.82533 0.06286 -0.01933 -0.02453 -1016.56234 428.61615 -235.55758 0.00038 0.00000 0.00000 0.00000 + C 2.70056 0.89430 2.76058 -0.03529 0.00430 -0.04647 916.42343 -1362.29421 1511.62162 -0.01586 0.00000 0.00000 0.00000 + C 1.79636 1.84487 3.59900 0.02404 -0.04501 0.04480 -539.20474 329.70975 124.55150 0.00831 0.00000 0.00000 0.00000 + C 2.69908 2.67173 4.48362 -0.01714 0.06632 -0.02216 46.77542 -2623.55378 182.88349 0.01504 0.00000 0.00000 0.00000 + C 1.73601 1.72508 -0.06337 0.00607 0.01730 0.03173 -187.17837 9.78233 -1511.13715 -0.00780 0.00000 0.00000 0.00000 + C 2.59263 2.71224 0.78109 0.03380 -0.00425 0.03551 -2317.97079 511.55127 -2118.48744 -0.01849 0.00000 0.00000 0.00000 + C 1.81903 3.62907 1.77413 -0.03097 -0.04365 0.02617 -409.90599 814.32657 13.06418 -0.00476 0.00000 0.00000 0.00000 + C 2.68774 4.47319 2.71973 -0.00278 -0.03423 -0.04619 -1044.93663 1260.68658 851.31089 0.02097 0.00000 0.00000 0.00000 + C 3.47193 1.79315 1.74711 -0.00845 -0.01126 0.00483 194.84631 1305.30764 592.30462 0.01354 0.00000 0.00000 0.00000 + C 4.42907 2.56530 2.56924 -0.01820 0.07649 0.04327 -595.28299 -657.15360 -299.43727 0.00804 0.00000 0.00000 0.00000 + C 3.66102 0.04231 -0.03781 -0.02334 -0.03954 0.04982 135.96822 402.37729 -1626.25293 -0.03007 0.00000 0.00000 0.00000 + C 4.45728 0.98662 0.97699 0.00605 -0.03116 -0.06956 1232.59847 323.11137 92.36310 0.00354 0.00000 0.00000 0.00000 +16 +time= 738.000 (fs) Energy= -92.28445 (Hartree) Temperature= 1203.743 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07400 3.52354 3.55748 -0.03338 -0.01378 -0.01004 -56.41535 -639.22756 1382.19072 0.01633 0.00000 0.00000 0.00000 + C 0.91497 4.39185 4.43485 -0.03780 0.02529 0.02635 1219.27711 -178.00153 179.52858 -0.00363 0.00000 0.00000 0.00000 + C -0.06981 1.76192 1.80171 0.07033 -0.01413 -0.00295 976.67310 174.67561 1192.05068 -0.00393 0.00000 0.00000 0.00000 + C 0.93137 2.59345 2.69341 -0.01915 0.06873 -0.05130 1457.07068 161.17433 -442.54713 -0.00396 0.00000 0.00000 0.00000 + C 1.72716 -0.00995 1.82196 0.07685 -0.03473 -0.01910 -756.53962 348.98279 -337.04266 0.00086 0.00000 0.00000 0.00000 + C 2.70827 0.88086 2.77377 -0.04040 0.01879 -0.05397 770.65783 -1344.19376 1319.42393 -0.01483 0.00000 0.00000 0.00000 + C 1.79197 1.84631 3.60210 0.03856 -0.05854 0.04434 -439.67121 143.92358 309.69349 0.01096 0.00000 0.00000 0.00000 + C 2.69884 2.64824 4.48453 -0.01657 0.08788 -0.02112 -23.95309 -2349.06760 91.16767 0.01618 0.00000 0.00000 0.00000 + C 1.73439 1.72590 -0.07717 -0.00358 0.01852 0.04262 -161.94298 81.60690 -1380.02572 -0.00824 0.00000 0.00000 0.00000 + C 2.57085 2.71719 0.76137 0.04869 -0.00446 0.05329 -2178.09113 494.29287 -1971.76422 -0.02250 0.00000 0.00000 0.00000 + C 1.81365 3.63541 1.77535 -0.02695 -0.04399 0.02076 -537.79703 634.13747 121.16969 -0.00503 0.00000 0.00000 0.00000 + C 2.67718 4.48438 2.72633 0.01256 -0.04326 -0.05739 -1056.28489 1119.44729 660.24659 0.02185 0.00000 0.00000 0.00000 + C 3.47354 1.80574 1.75324 -0.01475 -0.03171 -0.00460 160.04594 1259.06691 612.18088 0.01357 0.00000 0.00000 0.00000 + C 4.42236 2.56189 2.56804 -0.01564 0.09195 0.03696 -670.37165 -340.59990 -120.61555 0.00987 0.00000 0.00000 0.00000 + C 3.66142 0.04471 -0.05201 -0.02443 -0.04469 0.06294 39.60267 239.19953 -1420.34835 -0.03271 0.00000 0.00000 0.00000 + C 4.46985 0.98857 0.97504 -0.01467 -0.02299 -0.06690 1257.73961 194.58307 -195.30859 0.00519 0.00000 0.00000 0.00000 +16 +time= 739.000 (fs) Energy= -92.27017 (Hartree) Temperature= 1009.702 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07205 3.51658 3.57088 -0.02727 -0.01109 -0.02188 -194.34521 -695.90956 1340.72436 0.01719 0.00000 0.00000 0.00000 + C 0.92560 4.39112 4.43774 -0.04716 0.02683 0.02508 1063.09077 -73.15946 288.49711 -0.00522 0.00000 0.00000 0.00000 + C -0.05713 1.76309 1.81351 0.06293 -0.01555 -0.01147 1267.53942 116.53251 1179.88159 -0.00428 0.00000 0.00000 0.00000 + C 0.94515 2.59791 2.68687 -0.02941 0.06849 -0.03855 1377.98335 445.65406 -654.61253 -0.00630 0.00000 0.00000 0.00000 + C 1.72277 -0.00789 1.81780 0.08663 -0.04654 -0.01326 -438.72639 205.70458 -415.99135 0.00130 0.00000 0.00000 0.00000 + C 2.71431 0.86820 2.78474 -0.04331 0.03034 -0.05950 603.70198 -1266.22130 1096.29295 -0.01268 0.00000 0.00000 0.00000 + C 1.78917 1.84533 3.60703 0.04911 -0.06719 0.03827 -280.16652 -97.82463 493.02889 0.01304 0.00000 0.00000 0.00000 + C 2.69792 2.62838 4.48457 -0.01310 0.10288 -0.01783 -92.36874 -1985.45059 3.87007 0.01646 0.00000 0.00000 0.00000 + C 1.73262 1.72748 -0.08921 -0.01340 0.02000 0.05165 -176.67546 158.45768 -1203.77552 -0.00840 0.00000 0.00000 0.00000 + C 2.55108 2.72195 0.74386 0.06078 -0.00570 0.06941 -1976.68208 476.15267 -1751.38702 -0.02513 0.00000 0.00000 0.00000 + C 1.80716 3.63994 1.77742 -0.02228 -0.04237 0.01359 -649.15264 452.53757 207.04502 -0.00490 0.00000 0.00000 0.00000 + C 2.66714 4.49379 2.73056 0.02807 -0.05147 -0.06526 -1004.26747 940.88157 422.99555 0.02250 0.00000 0.00000 0.00000 + C 3.47453 1.81702 1.75917 -0.01978 -0.04896 -0.01326 99.15684 1128.24301 593.19671 0.01230 0.00000 0.00000 0.00000 + C 4.41501 2.56229 2.56836 -0.01151 0.10254 0.03069 -734.93354 39.86260 32.21097 0.01082 0.00000 0.00000 0.00000 + C 3.66080 0.04525 -0.06361 -0.02614 -0.04675 0.07279 -61.31822 54.71009 -1160.10348 -0.03385 0.00000 0.00000 0.00000 + C 4.48183 0.98957 0.97032 -0.03425 -0.01647 -0.06084 1197.16392 99.82921 -471.87332 0.00715 0.00000 0.00000 0.00000 +16 +time= 740.000 (fs) Energy= -92.25890 (Hartree) Temperature= 837.517 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06898 3.50916 3.58339 -0.02120 -0.00575 -0.03250 -307.06971 -741.49798 1250.34129 0.01715 0.00000 0.00000 0.00000 + C 0.93428 4.39150 4.44166 -0.05380 0.02699 0.02339 868.11779 38.03301 392.28513 -0.00664 0.00000 0.00000 0.00000 + C -0.04186 1.76361 1.82484 0.05265 -0.01461 -0.02129 1527.75548 52.48015 1132.53065 -0.00444 0.00000 0.00000 0.00000 + C 0.95771 2.60520 2.67873 -0.03652 0.06310 -0.02227 1256.40429 729.07302 -813.89078 -0.00849 0.00000 0.00000 0.00000 + C 1.72197 -0.00776 1.81309 0.09184 -0.05367 -0.00775 -80.52249 13.54877 -470.71295 0.00164 0.00000 0.00000 0.00000 + C 2.71855 0.85679 2.79324 -0.04379 0.03840 -0.06312 424.64569 -1140.50232 850.37831 -0.00974 0.00000 0.00000 0.00000 + C 1.78840 1.84158 3.61355 0.05532 -0.07002 0.02672 -77.09243 -375.34372 651.36661 0.01439 0.00000 0.00000 0.00000 + C 2.69645 2.61278 4.48387 -0.00679 0.11126 -0.01250 -146.51806 -1559.80982 -69.75650 0.01577 0.00000 0.00000 0.00000 + C 1.73030 1.72989 -0.09911 -0.02217 0.02149 0.05799 -232.06471 241.40613 -990.11831 -0.00830 0.00000 0.00000 0.00000 + C 2.53383 2.72648 0.72921 0.06947 -0.00818 0.08326 -1725.35642 452.84946 -1464.32817 -0.02665 0.00000 0.00000 0.00000 + C 1.79975 3.64272 1.78005 -0.01701 -0.03860 0.00486 -741.24795 277.61647 263.33938 -0.00419 0.00000 0.00000 0.00000 + C 2.65826 4.50108 2.73210 0.04222 -0.05820 -0.06916 -888.16722 728.33476 153.27952 0.02294 0.00000 0.00000 0.00000 + C 3.47470 1.82628 1.76455 -0.02346 -0.06168 -0.02044 17.39277 926.09362 538.44614 0.00980 0.00000 0.00000 0.00000 + C 4.40719 2.56693 2.56995 -0.00640 0.10694 0.02450 -782.51420 464.06356 159.20190 0.01106 0.00000 0.00000 0.00000 + C 3.65911 0.04387 -0.07220 -0.02870 -0.04570 0.07961 -169.36173 -138.33474 -859.05049 -0.03344 0.00000 0.00000 0.00000 + C 4.49238 0.98989 0.96309 -0.05163 -0.01245 -0.05166 1055.59889 31.98962 -723.31173 0.00913 0.00000 0.00000 0.00000 +16 +time= 741.000 (fs) Energy= -92.25263 (Hartree) Temperature= 719.818 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06503 3.50151 3.59455 -0.01558 0.00184 -0.04150 -394.71157 -765.09272 1116.04513 0.01645 0.00000 0.00000 0.00000 + C 0.94074 4.39300 4.44655 -0.05721 0.02560 0.02158 645.67774 149.80252 489.09011 -0.00765 0.00000 0.00000 0.00000 + C -0.02440 1.76354 1.83528 0.04019 -0.01172 -0.03177 1745.44094 -7.73454 1044.58756 -0.00431 0.00000 0.00000 0.00000 + C 0.96876 2.61510 2.66967 -0.04082 0.05289 -0.00351 1105.41742 990.12448 -905.86481 -0.01038 0.00000 0.00000 0.00000 + C 1.72496 -0.00984 1.80807 0.09216 -0.05556 -0.00298 299.17056 -208.16268 -502.67030 0.00188 0.00000 0.00000 0.00000 + C 2.72099 0.84698 2.79913 -0.04180 0.04271 -0.06486 243.57159 -981.56605 589.49873 -0.00652 0.00000 0.00000 0.00000 + C 1.78991 1.83493 3.62116 0.05749 -0.06689 0.01069 151.60588 -664.66077 761.92506 0.01492 0.00000 0.00000 0.00000 + C 2.69471 2.60179 4.48266 0.00181 0.11304 -0.00568 -174.60672 -1099.63980 -121.34874 0.01436 0.00000 0.00000 0.00000 + C 1.72707 1.73320 -0.10662 -0.02858 0.02263 0.06096 -323.72177 330.44285 -750.26987 -0.00812 0.00000 0.00000 0.00000 + C 2.51945 2.73067 0.71801 0.07468 -0.01193 0.09448 -1438.13349 419.19101 -1119.99258 -0.02729 0.00000 0.00000 0.00000 + C 1.79163 3.64390 1.78289 -0.01113 -0.03266 -0.00528 -811.58949 118.21553 283.53670 -0.00283 0.00000 0.00000 0.00000 + C 2.65112 4.50596 2.73077 0.05343 -0.06266 -0.06862 -713.63015 487.89588 -132.58030 0.02292 0.00000 0.00000 0.00000 + C 3.47390 1.83300 1.76909 -0.02563 -0.06893 -0.02578 -79.59521 671.24677 454.03952 0.00667 0.00000 0.00000 0.00000 + C 4.39910 2.57599 2.57256 -0.00082 0.10429 0.01832 -808.99343 906.36214 260.60462 0.01063 0.00000 0.00000 0.00000 + C 3.65623 0.04060 -0.07750 -0.03210 -0.04158 0.08346 -288.03465 -327.10742 -529.79641 -0.03142 0.00000 0.00000 0.00000 + C 4.50080 0.98969 0.95372 -0.06612 -0.01138 -0.03987 842.13235 -19.31723 -936.80442 0.01068 0.00000 0.00000 0.00000 +16 +time= 742.000 (fs) Energy= -92.25208 (Hartree) Temperature= 674.762 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06044 3.49394 3.60399 -0.01062 0.01112 -0.04845 -459.09673 -757.41162 944.55366 0.01528 0.00000 0.00000 0.00000 + C 0.94483 4.39555 4.45233 -0.05717 0.02257 0.01959 409.13993 255.72760 578.38830 -0.00794 0.00000 0.00000 0.00000 + C -0.00529 1.76298 1.84442 0.02660 -0.00756 -0.04188 1911.60240 -56.10948 913.31137 -0.00402 0.00000 0.00000 0.00000 + C 0.97813 2.62719 2.66047 -0.04294 0.03881 0.01611 936.64723 1208.88385 -920.28273 -0.01182 0.00000 0.00000 0.00000 + C 1.73176 -0.01422 1.80292 0.08739 -0.05189 0.00102 680.22598 -437.80162 -514.88929 0.00186 0.00000 0.00000 0.00000 + C 2.72170 0.83893 2.80235 -0.03754 0.04355 -0.06494 70.75176 -804.89076 321.42683 -0.00334 0.00000 0.00000 0.00000 + C 1.79380 1.82552 3.62923 0.05634 -0.05831 -0.00792 389.30586 -941.15445 806.22891 0.01472 0.00000 0.00000 0.00000 + C 2.69303 2.59546 4.48121 0.01189 0.10866 0.00161 -167.12942 -632.20119 -144.72359 0.01251 0.00000 0.00000 0.00000 + C 1.72265 1.73744 -0.11160 -0.03180 0.02298 0.06038 -441.89217 424.10140 -498.11758 -0.00805 0.00000 0.00000 0.00000 + C 2.50815 2.73437 0.71072 0.07665 -0.01699 0.10292 -1129.36845 369.96291 -729.26637 -0.02706 0.00000 0.00000 0.00000 + C 1.78306 3.64373 1.78550 -0.00459 -0.02485 -0.01644 -857.59591 -16.75600 261.78883 -0.00087 0.00000 0.00000 0.00000 + C 2.64619 4.50825 2.72661 0.06041 -0.06412 -0.06355 -492.71704 228.92568 -416.17843 0.02231 0.00000 0.00000 0.00000 + C 3.47205 1.83686 1.77257 -0.02615 -0.07064 -0.02908 -185.54754 386.33271 347.53299 0.00309 0.00000 0.00000 0.00000 + C 4.39098 2.58937 2.57592 0.00485 0.09426 0.01200 -812.35630 1337.62095 336.43441 0.00983 0.00000 0.00000 0.00000 + C 3.65202 0.03561 -0.07935 -0.03608 -0.03455 0.08438 -420.74974 -498.95152 -184.65221 -0.02803 0.00000 0.00000 0.00000 + C 4.50649 0.98903 0.94271 -0.07733 -0.01302 -0.02606 568.78015 -66.27846 -1101.55512 0.01154 0.00000 0.00000 0.00000 +16 +time= 743.000 (fs) Energy= -92.25674 (Hartree) Temperature= 703.494 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05541 3.48682 3.61144 -0.00642 0.02127 -0.05298 -502.97539 -711.43496 744.30978 0.01385 0.00000 0.00000 0.00000 + C 0.94656 4.39904 4.45893 -0.05361 0.01799 0.01704 172.79425 349.01832 659.46619 -0.00738 0.00000 0.00000 0.00000 + C 0.01493 1.76210 1.85182 0.01274 -0.00288 -0.05041 2021.61567 -87.35689 740.23768 -0.00382 0.00000 0.00000 0.00000 + C 0.98572 2.64088 2.65193 -0.04370 0.02205 0.03495 759.12215 1369.34194 -853.57429 -0.01262 0.00000 0.00000 0.00000 + C 1.74218 -0.02074 1.79781 0.07760 -0.04294 0.00450 1041.57092 -652.35592 -510.59856 0.00151 0.00000 0.00000 0.00000 + C 2.72085 0.83268 2.80288 -0.03135 0.04137 -0.06360 -84.42777 -624.84254 52.99418 -0.00020 0.00000 0.00000 0.00000 + C 1.80003 1.81370 3.63696 0.05260 -0.04537 -0.02680 622.25575 -1182.26568 773.57485 0.01377 0.00000 0.00000 0.00000 + C 2.69185 2.59364 4.47983 0.02250 0.09878 0.00840 -117.96262 -182.93074 -137.98122 0.01031 0.00000 0.00000 0.00000 + C 1.71691 1.74263 -0.11408 -0.03138 0.02236 0.05650 -573.33887 519.12571 -248.40916 -0.00816 0.00000 0.00000 0.00000 + C 2.50003 2.73736 0.70768 0.07578 -0.02327 0.10835 -812.44442 299.70261 -303.67566 -0.02610 0.00000 0.00000 0.00000 + C 1.77429 3.64254 1.78744 0.00244 -0.01564 -0.02796 -876.54442 -119.48886 193.89933 0.00159 0.00000 0.00000 0.00000 + C 2.64376 4.50788 2.71982 0.06251 -0.06221 -0.05441 -242.93738 -36.18832 -678.82503 0.02105 0.00000 0.00000 0.00000 + C 3.46911 1.83780 1.77484 -0.02504 -0.06697 -0.03051 -293.64265 94.27469 227.36608 -0.00095 0.00000 0.00000 0.00000 + C 4.38305 2.60664 2.57978 0.01029 0.07728 0.00558 -792.26406 1727.32734 386.14600 0.00905 0.00000 0.00000 0.00000 + C 3.64632 0.02919 -0.07770 -0.04025 -0.02496 0.08232 -569.89561 -641.82414 164.29489 -0.02368 0.00000 0.00000 0.00000 + C 4.50898 0.98783 0.93061 -0.08492 -0.01674 -0.01122 249.07444 -120.10257 -1209.22504 0.01177 0.00000 0.00000 0.00000 +16 +time= 744.000 (fs) Energy= -92.26519 (Hartree) Temperature= 792.608 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05012 3.48059 3.61669 -0.00305 0.03136 -0.05490 -529.45209 -623.52059 525.32088 0.01242 0.00000 0.00000 0.00000 + C 0.94607 4.40328 4.46623 -0.04678 0.01225 0.01328 -48.80118 423.38131 729.99395 -0.00625 0.00000 0.00000 0.00000 + C 0.03567 1.76111 1.85714 -0.00063 0.00191 -0.05624 2074.36006 -99.30164 531.89860 -0.00375 0.00000 0.00000 0.00000 + C 0.99151 2.65549 2.64484 -0.04348 0.00399 0.05141 578.48336 1460.48142 -709.01337 -0.01296 0.00000 0.00000 0.00000 + C 1.75580 -0.02904 1.79289 0.06312 -0.02931 0.00785 1362.46316 -829.92326 -491.93337 0.00103 0.00000 0.00000 0.00000 + C 2.71871 0.82814 2.80078 -0.02363 0.03672 -0.06106 -213.98151 -453.81938 -209.89658 0.00277 0.00000 0.00000 0.00000 + C 1.80842 1.80000 3.64359 0.04682 -0.02941 -0.04361 839.78834 -1369.88761 662.82101 0.01230 0.00000 0.00000 0.00000 + C 2.69161 2.59589 4.47880 0.03278 0.08389 0.01369 -24.87466 225.44784 -103.19728 0.00795 0.00000 0.00000 0.00000 + C 1.70988 1.74875 -0.11423 -0.02755 0.02087 0.05013 -703.03221 611.54088 -14.73090 -0.00839 0.00000 0.00000 0.00000 + C 2.49504 2.73940 0.70913 0.07259 -0.03047 0.11055 -499.05671 203.44526 144.35397 -0.02463 0.00000 0.00000 0.00000 + C 1.76563 3.64069 1.78823 0.00969 -0.00597 -0.03884 -866.41733 -184.16613 78.37877 0.00440 0.00000 0.00000 0.00000 + C 2.64392 4.50495 2.71078 0.05975 -0.05690 -0.04211 15.55967 -293.43608 -903.71326 0.01925 0.00000 0.00000 0.00000 + C 3.46514 1.83598 1.77585 -0.02243 -0.05867 -0.03031 -397.12367 -182.63320 101.27931 -0.00529 0.00000 0.00000 0.00000 + C 4.37556 2.62711 2.58387 0.01545 0.05435 -0.00056 -749.66564 2046.80840 409.29100 0.00843 0.00000 0.00000 0.00000 + C 3.63896 0.02174 -0.07266 -0.04402 -0.01318 0.07719 -736.26605 -745.06760 504.70268 -0.01876 0.00000 0.00000 0.00000 + C 4.50796 0.98593 0.91806 -0.08870 -0.02141 0.00346 -101.98355 -189.34962 -1255.55541 0.01148 0.00000 0.00000 0.00000 +16 +time= 745.000 (fs) Energy= -92.27556 (Hartree) Temperature= 919.543 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04470 3.47565 3.61967 -0.00057 0.04046 -0.05385 -542.03801 -493.86466 298.36548 0.01120 0.00000 0.00000 0.00000 + C 0.94365 4.40802 4.47408 -0.03718 0.00573 0.00763 -242.19554 474.01321 784.90505 -0.00474 0.00000 0.00000 0.00000 + C 0.05639 1.76019 1.86013 -0.01299 0.00641 -0.05846 2071.77582 -91.43221 299.40516 -0.00376 0.00000 0.00000 0.00000 + C 0.99549 2.67026 2.63988 -0.04230 -0.01382 0.06423 398.73689 1476.97885 -496.43406 -0.01312 0.00000 0.00000 0.00000 + C 1.77204 -0.03855 1.78830 0.04485 -0.01203 0.01149 1623.46208 -951.10346 -459.48156 0.00041 0.00000 0.00000 0.00000 + C 2.71560 0.82512 2.79616 -0.01494 0.03013 -0.05762 -311.68222 -302.00871 -462.32538 0.00535 0.00000 0.00000 0.00000 + C 1.81876 1.78508 3.64842 0.03894 -0.01195 -0.05631 1033.39301 -1491.48054 482.54837 0.01050 0.00000 0.00000 0.00000 + C 2.69271 2.60161 4.47834 0.04197 0.06464 0.01673 110.67172 572.28878 -46.59001 0.00557 0.00000 0.00000 0.00000 + C 1.70172 1.75572 -0.11230 -0.02107 0.01868 0.04230 -816.91711 697.80486 192.54226 -0.00846 0.00000 0.00000 0.00000 + C 2.49305 2.74017 0.71514 0.06759 -0.03792 0.10915 -198.93243 77.46640 601.45984 -0.02275 0.00000 0.00000 0.00000 + C 1.75737 3.63861 1.78740 0.01677 0.00305 -0.04792 -826.32185 -208.84568 -82.19895 0.00714 0.00000 0.00000 0.00000 + C 2.64654 4.49966 2.70001 0.05281 -0.04853 -0.02793 262.60250 -528.68449 -1077.80212 0.01703 0.00000 0.00000 0.00000 + C 3.46024 1.83172 1.77561 -0.01865 -0.04676 -0.02892 -489.86282 -425.22795 -24.03184 -0.00947 0.00000 0.00000 0.00000 + C 4.36870 2.64983 2.58794 0.02004 0.02756 -0.00596 -685.76869 2271.51718 406.99206 0.00818 0.00000 0.00000 0.00000 + C 3.62978 0.01374 -0.06442 -0.04679 0.00009 0.06898 -918.23537 -799.55256 823.87203 -0.01388 0.00000 0.00000 0.00000 + C 4.50328 0.98316 0.90565 -0.08840 -0.02586 0.01661 -468.68798 -277.86901 -1241.22633 0.01079 0.00000 0.00000 0.00000 +16 +time= 746.000 (fs) Energy= -92.28602 (Hartree) Temperature= 1059.410 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03925 3.47238 3.62043 0.00088 0.04767 -0.04992 -544.41821 -326.53844 75.66494 0.01036 0.00000 0.00000 0.00000 + C 0.93969 4.41299 4.48224 -0.02549 -0.00103 -0.00029 -395.94157 497.72452 816.41454 -0.00272 0.00000 0.00000 0.00000 + C 0.07657 1.75955 1.86071 -0.02426 0.01055 -0.05657 2018.04570 -64.91212 57.66875 -0.00411 0.00000 0.00000 0.00000 + C 0.99773 2.68446 2.63757 -0.03976 -0.02989 0.07234 223.84136 1419.85737 -230.91073 -0.01293 0.00000 0.00000 0.00000 + C 1.79012 -0.04856 1.78418 0.02381 0.00746 0.01553 1808.87551 -1000.82861 -412.03124 -0.00026 0.00000 0.00000 0.00000 + C 2.71186 0.82335 2.78915 -0.00578 0.02225 -0.05346 -373.46450 -177.41703 -700.58529 0.00738 0.00000 0.00000 0.00000 + C 1.83070 1.76967 3.65091 0.02889 0.00567 -0.06370 1194.35794 -1540.84860 249.70329 0.00824 0.00000 0.00000 0.00000 + C 2.69555 2.61001 4.47856 0.04959 0.04177 0.01733 284.17424 839.57761 22.56227 0.00327 0.00000 0.00000 0.00000 + C 1.69267 1.76348 -0.10863 -0.01286 0.01610 0.03412 -904.05388 775.08359 367.38653 -0.00837 0.00000 0.00000 0.00000 + C 2.49385 2.73938 0.72567 0.06119 -0.04486 0.10369 80.49119 -79.27464 1052.69714 -0.02057 0.00000 0.00000 0.00000 + C 1.74980 3.63664 1.78460 0.02297 0.01020 -0.05377 -756.99289 -196.22510 -280.36405 0.00951 0.00000 0.00000 0.00000 + C 2.65135 4.49237 2.68807 0.04258 -0.03774 -0.01325 480.92038 -729.30893 -1193.31558 0.01444 0.00000 0.00000 0.00000 + C 3.45457 1.82554 1.77418 -0.01395 -0.03248 -0.02654 -567.00382 -618.51897 -143.62151 -0.01301 0.00000 0.00000 0.00000 + C 4.36267 2.67368 2.59177 0.02394 -0.00083 -0.00990 -602.93665 2385.51056 382.30278 0.00841 0.00000 0.00000 0.00000 + C 3.61866 0.00575 -0.05333 -0.04771 0.01398 0.05765 -1111.68828 -799.14156 1109.03483 -0.00950 0.00000 0.00000 0.00000 + C 4.49493 0.97931 0.89392 -0.08375 -0.02905 0.02707 -834.20653 -384.73965 -1172.60667 0.00987 0.00000 0.00000 0.00000 +16 +time= 747.000 (fs) Energy= -92.29502 (Hartree) Temperature= 1189.628 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03385 3.47109 3.61912 0.00145 0.05233 -0.04311 -540.85565 -129.38561 -130.81228 0.00987 0.00000 0.00000 0.00000 + C 0.93467 4.41793 4.49039 -0.01253 -0.00753 -0.01064 -501.39025 493.53449 815.13026 -0.00045 0.00000 0.00000 0.00000 + C 0.09575 1.75933 1.85894 -0.03446 0.01429 -0.05042 1917.67483 -21.23265 -176.32053 -0.00480 0.00000 0.00000 0.00000 + C 0.99833 2.69742 2.63825 -0.03544 -0.04290 0.07516 59.38736 1296.32063 68.11476 -0.01246 0.00000 0.00000 0.00000 + C 1.80920 -0.05826 1.78070 0.00137 0.02746 0.01997 1907.23068 -969.93561 -347.89767 -0.00055 0.00000 0.00000 0.00000 + C 2.70789 0.82249 2.77993 0.00318 0.01373 -0.04888 -397.43226 -85.38002 -921.70276 0.00897 0.00000 0.00000 0.00000 + C 1.84384 1.75450 3.65078 0.01633 0.02228 -0.06545 1313.72014 -1517.33860 -13.75703 0.00527 0.00000 0.00000 0.00000 + C 2.70045 2.62013 4.47950 0.05503 0.01656 0.01560 489.14281 1012.35512 94.11613 0.00119 0.00000 0.00000 0.00000 + C 1.68310 1.77189 -0.10354 -0.00372 0.01311 0.02650 -957.28540 841.70424 508.38504 -0.00814 0.00000 0.00000 0.00000 + C 2.49719 2.73673 0.74048 0.05375 -0.05038 0.09381 333.40967 -264.70980 1481.32380 -0.01814 0.00000 0.00000 0.00000 + C 1.74318 3.63510 1.77957 0.02764 0.01446 -0.05509 -662.09167 -154.00259 -502.76394 0.01132 0.00000 0.00000 0.00000 + C 2.65792 4.48352 2.67559 0.03005 -0.02505 0.00055 656.89521 -885.27255 -1248.19242 0.01154 0.00000 0.00000 0.00000 + C 3.44833 1.81801 1.77164 -0.00846 -0.01721 -0.02340 -624.76018 -752.74261 -253.44634 -0.01558 0.00000 0.00000 0.00000 + C 4.35763 2.69750 2.59518 0.02701 -0.02871 -0.01160 -504.03883 2382.12609 341.28754 0.00843 0.00000 0.00000 0.00000 + C 3.60557 -0.00166 -0.03985 -0.04598 0.02749 0.04325 -1309.03771 -741.26552 1347.30989 -0.00531 0.00000 0.00000 0.00000 + C 4.48313 0.97426 0.88331 -0.07484 -0.03027 0.03402 -1180.56876 -504.77502 -1060.77445 0.00883 0.00000 0.00000 0.00000 +16 +time= 748.000 (fs) Energy= -92.30142 (Hartree) Temperature= 1292.410 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02850 3.47196 3.61603 0.00123 0.05384 -0.03382 -534.95724 87.08004 -309.12450 0.00942 0.00000 0.00000 0.00000 + C 0.92914 4.42255 4.49810 0.00073 -0.01326 -0.02288 -553.29439 462.48282 771.05161 0.00176 0.00000 0.00000 0.00000 + C 0.11350 1.75971 1.85510 -0.04340 0.01741 -0.04040 1775.10214 37.92323 -384.86956 -0.00543 0.00000 0.00000 0.00000 + C 0.99745 2.70861 2.64204 -0.02912 -0.05191 0.07248 -87.23437 1119.03139 378.79164 -0.01176 0.00000 0.00000 0.00000 + C 1.82832 -0.06682 1.77804 -0.02077 0.04595 0.02418 1912.79202 -856.31893 -265.39774 -0.00046 0.00000 0.00000 0.00000 + C 2.70404 0.82221 2.76869 0.01143 0.00536 -0.04382 -384.39527 -28.54027 -1123.87904 0.01054 0.00000 0.00000 0.00000 + C 1.85765 1.74025 3.64793 0.00137 0.03691 -0.06208 1381.14335 -1425.12242 -284.43470 0.00141 0.00000 0.00000 0.00000 + C 2.70761 2.63094 4.48109 0.05782 -0.00931 0.01244 716.56869 1080.89715 158.54618 -0.00065 0.00000 0.00000 0.00000 + C 1.67337 1.78085 -0.09737 0.00573 0.00949 0.02001 -972.75753 896.01999 617.87228 -0.00765 0.00000 0.00000 0.00000 + C 2.50274 2.73201 0.75917 0.04546 -0.05339 0.07910 555.54870 -472.90838 1869.11678 -0.01542 0.00000 0.00000 0.00000 + C 1.73770 3.63416 1.77227 0.03030 0.01510 -0.05100 -547.91941 -94.12099 -730.59821 0.01240 0.00000 0.00000 0.00000 + C 2.66573 4.47363 2.66313 0.01610 -0.01115 0.01246 781.02425 -988.73280 -1245.98139 0.00844 0.00000 0.00000 0.00000 + C 3.44173 1.80977 1.76814 -0.00214 -0.00231 -0.01941 -659.84199 -823.81869 -350.25038 -0.01693 0.00000 0.00000 0.00000 + C 4.35370 2.72014 2.59811 0.02898 -0.05362 -0.01054 -392.46947 2263.51201 293.27646 0.00758 0.00000 0.00000 0.00000 + C 3.59058 -0.00793 -0.02459 -0.04088 0.03947 0.02607 -1499.22969 -627.53388 1526.06998 -0.00121 0.00000 0.00000 0.00000 + C 4.46823 0.96796 0.87411 -0.06206 -0.02916 0.03729 -1490.07980 -629.85028 -920.18941 0.00796 0.00000 0.00000 0.00000 +16 +time= 749.000 (fs) Energy= -92.30457 (Hartree) Temperature= 1356.117 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02320 3.47506 3.61154 0.00065 0.05195 -0.02263 -530.08698 309.85222 -448.96315 0.00861 0.00000 0.00000 0.00000 + C 0.92363 4.42663 4.50487 0.01326 -0.01774 -0.03608 -550.48564 407.82797 676.43367 0.00379 0.00000 0.00000 0.00000 + C 0.12945 1.76081 1.84958 -0.05078 0.01979 -0.02734 1595.47971 110.07257 -551.91664 -0.00564 0.00000 0.00000 0.00000 + C 0.99537 2.71766 2.64882 -0.02094 -0.05662 0.06475 -207.83896 904.54749 678.43846 -0.01081 0.00000 0.00000 0.00000 + C 1.84659 -0.07348 1.77639 -0.04110 0.06093 0.02729 1826.73189 -666.18861 -165.43739 -0.00046 0.00000 0.00000 0.00000 + C 2.70067 0.82215 2.75564 0.01836 -0.00189 -0.03829 -337.33037 -6.21517 -1305.05673 0.01238 0.00000 0.00000 0.00000 + C 1.87152 1.72753 3.64252 -0.01529 0.04887 -0.05468 1386.61573 -1272.37945 -541.13423 -0.00308 0.00000 0.00000 0.00000 + C 2.71717 2.64137 4.48319 0.05705 -0.03384 0.00893 955.41018 1042.54926 209.94909 -0.00206 0.00000 0.00000 0.00000 + C 1.66388 1.79021 -0.09036 0.01505 0.00495 0.01476 -949.25493 935.38577 700.56895 -0.00691 0.00000 0.00000 0.00000 + C 2.51018 2.72507 0.78113 0.03618 -0.05287 0.05946 743.31929 -693.49614 2196.12471 -0.01243 0.00000 0.00000 0.00000 + C 1.73347 3.63385 1.76285 0.03074 0.01211 -0.04119 -422.85943 -31.55287 -941.48768 0.01272 0.00000 0.00000 0.00000 + C 2.67421 4.46328 2.65119 0.00149 0.00336 0.02195 847.37028 -1034.66601 -1194.49717 0.00537 0.00000 0.00000 0.00000 + C 3.43504 1.80144 1.76384 0.00515 0.01094 -0.01455 -668.88599 -833.21757 -430.52206 -0.01725 0.00000 0.00000 0.00000 + C 4.35098 2.74056 2.60061 0.02953 -0.07370 -0.00664 -272.85509 2041.96470 249.66954 0.00556 0.00000 0.00000 0.00000 + C 3.57389 -0.01258 -0.00825 -0.03224 0.04886 0.00676 -1668.46057 -464.21587 1633.85690 0.00272 0.00000 0.00000 0.00000 + C 4.45076 0.96046 0.86645 -0.04636 -0.02573 0.03732 -1746.86912 -750.26828 -766.02628 0.00750 0.00000 0.00000 0.00000 +16 +time= 750.000 (fs) Energy= -92.30424 (Hartree) Temperature= 1374.809 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01792 3.48031 3.60611 0.00033 0.04674 -0.01020 -527.58669 524.79966 -542.47571 0.00723 0.00000 0.00000 0.00000 + C 0.91868 4.42998 4.51014 0.02408 -0.02050 -0.04891 -495.86930 334.64590 527.31728 0.00559 0.00000 0.00000 0.00000 + C 0.14331 1.76273 1.84293 -0.05636 0.02097 -0.01260 1385.35473 192.06162 -664.91312 -0.00514 0.00000 0.00000 0.00000 + C 0.99243 2.72436 2.65828 -0.01149 -0.05735 0.05284 -294.61069 670.62740 946.20914 -0.00960 0.00000 0.00000 0.00000 + C 1.86316 -0.07763 1.77586 -0.05815 0.07068 0.02825 1656.59784 -414.12546 -52.56269 -0.00071 0.00000 0.00000 0.00000 + C 2.69805 0.82201 2.74101 0.02343 -0.00718 -0.03196 -261.60333 -13.87413 -1463.33242 0.01450 0.00000 0.00000 0.00000 + C 1.88475 1.71683 3.63485 -0.03238 0.05772 -0.04469 1323.19724 -1070.15618 -767.15124 -0.00776 0.00000 0.00000 0.00000 + C 2.72908 2.65039 4.48566 0.05194 -0.05509 0.00635 1191.10061 902.80723 246.92783 -0.00313 0.00000 0.00000 0.00000 + C 1.65501 1.79977 -0.08274 0.02395 -0.00079 0.01063 -887.20955 956.01537 761.62592 -0.00624 0.00000 0.00000 0.00000 + C 2.51910 2.71595 0.80555 0.02596 -0.04833 0.03561 892.72064 -911.92920 2442.01023 -0.00914 0.00000 0.00000 0.00000 + C 1.73051 3.63403 1.75174 0.02919 0.00605 -0.02632 -295.97364 18.68531 -1111.72622 0.01232 0.00000 0.00000 0.00000 + C 2.68274 4.45308 2.64015 -0.01298 0.01808 0.02884 853.32752 -1020.61628 -1103.70852 0.00248 0.00000 0.00000 0.00000 + C 3.42856 1.79356 1.75893 0.01361 0.02144 -0.00865 -647.79501 -787.81033 -490.64763 -0.01702 0.00000 0.00000 0.00000 + C 4.34947 2.75793 2.60283 0.02859 -0.08786 -0.00038 -150.94942 1737.41521 222.24503 0.00249 0.00000 0.00000 0.00000 + C 3.55587 -0.01520 0.00836 -0.02031 0.05498 -0.01390 -1801.96246 -262.04976 1661.86880 0.00676 0.00000 0.00000 0.00000 + C 4.43137 0.95189 0.86033 -0.02885 -0.02015 0.03491 -1938.73847 -856.49635 -611.68668 0.00736 0.00000 0.00000 0.00000 +16 +time= 751.000 (fs) Energy= -92.30056 (Hartree) Temperature= 1347.833 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01266 3.48749 3.60027 0.00085 0.03850 0.00243 -526.35086 718.20251 -584.61144 0.00514 0.00000 0.00000 0.00000 + C 0.91471 4.43248 4.51339 0.03241 -0.02112 -0.05987 -396.45767 250.04064 325.14359 0.00708 0.00000 0.00000 0.00000 + C 0.15483 1.76552 1.83576 -0.05978 0.02036 0.00231 1152.18657 278.92723 -716.95654 -0.00402 0.00000 0.00000 0.00000 + C 0.98901 2.72870 2.66993 -0.00173 -0.05473 0.03806 -342.25126 433.66843 1164.73059 -0.00814 0.00000 0.00000 0.00000 + C 1.87732 -0.07884 1.77651 -0.07083 0.07385 0.02622 1416.02191 -121.73369 64.28627 -0.00093 0.00000 0.00000 0.00000 + C 2.69641 0.82157 2.72506 0.02620 -0.00962 -0.02439 -164.87317 -43.41162 -1595.41268 0.01669 0.00000 0.00000 0.00000 + C 1.89664 1.70851 3.62533 -0.04832 0.06324 -0.03364 1189.17469 -831.37088 -951.89228 -0.01197 0.00000 0.00000 0.00000 + C 2.74313 2.65715 4.48839 0.04185 -0.07127 0.00572 1405.71496 675.20465 273.22656 -0.00406 0.00000 0.00000 0.00000 + C 1.64713 1.80930 -0.07469 0.03222 -0.00776 0.00749 -788.33778 952.91380 805.64393 -0.00567 0.00000 0.00000 0.00000 + C 2.52910 2.70484 0.83145 0.01480 -0.03973 0.00876 999.90598 -1111.59061 2589.27472 -0.00532 0.00000 0.00000 0.00000 + C 1.72875 3.63447 1.73953 0.02622 -0.00210 -0.00777 -175.43803 43.85107 -1220.50679 0.01138 0.00000 0.00000 0.00000 + C 2.69074 4.44362 2.63030 -0.02648 0.03235 0.03311 799.52382 -945.73431 -984.42379 -0.00029 0.00000 0.00000 0.00000 + C 3.42264 1.78657 1.75367 0.02330 0.02837 -0.00172 -591.65450 -699.00134 -526.37197 -0.01652 0.00000 0.00000 0.00000 + C 4.34914 2.77167 2.60504 0.02636 -0.09570 0.00725 -32.89667 1374.30523 220.72796 -0.00174 0.00000 0.00000 0.00000 + C 3.53701 -0.01554 0.02441 -0.00580 0.05750 -0.03481 -1886.09505 -34.60411 1604.44654 0.01118 0.00000 0.00000 0.00000 + C 4.41079 0.94250 0.85566 -0.01057 -0.01269 0.03103 -2058.17294 -939.66702 -467.30466 0.00719 0.00000 0.00000 0.00000 +16 +time= 752.000 (fs) Energy= -92.29404 (Hartree) Temperature= 1279.648 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00743 3.49626 3.59452 0.00263 0.02777 0.01434 -523.01922 877.53911 -574.62050 0.00270 0.00000 0.00000 0.00000 + C 0.91208 4.43411 4.51417 0.03763 -0.01935 -0.06767 -262.61857 162.84976 77.55200 0.00802 0.00000 0.00000 0.00000 + C 0.16388 1.76916 1.82868 -0.06072 0.01747 0.01595 904.84018 363.25245 -707.44681 -0.00253 0.00000 0.00000 0.00000 + C 0.98551 2.73077 2.68315 0.00729 -0.04954 0.02198 -349.58469 207.54146 1322.05232 -0.00649 0.00000 0.00000 0.00000 + C 1.88855 -0.07701 1.77823 -0.07884 0.06997 0.02090 1122.99237 183.73067 172.64394 -0.00097 0.00000 0.00000 0.00000 + C 2.69584 0.82074 2.70809 0.02649 -0.00869 -0.01523 -56.73642 -83.02587 -1696.27519 0.01856 0.00000 0.00000 0.00000 + C 1.90653 1.70281 3.61442 -0.06177 0.06528 -0.02273 989.20951 -569.75867 -1091.02187 -0.01552 0.00000 0.00000 0.00000 + C 2.75892 2.66095 4.49136 0.02680 -0.08121 0.00697 1578.55644 380.67643 296.81579 -0.00496 0.00000 0.00000 0.00000 + C 1.64057 1.81851 -0.06632 0.03976 -0.01561 0.00490 -655.29642 920.95805 836.55241 -0.00478 0.00000 0.00000 0.00000 + C 2.53971 2.69208 0.85770 0.00280 -0.02734 -0.01928 1060.90909 -1275.71987 2625.46088 -0.00138 0.00000 0.00000 0.00000 + C 1.72808 3.63482 1.72700 0.02236 -0.01103 0.01261 -67.20760 35.31054 -1252.67874 0.01006 0.00000 0.00000 0.00000 + C 2.69763 4.43550 2.62183 -0.03830 0.04564 0.03490 689.87012 -811.83523 -847.58587 -0.00292 0.00000 0.00000 0.00000 + C 3.41769 1.78076 1.74833 0.03408 0.03119 0.00620 -495.51104 -581.57845 -533.53165 -0.01552 0.00000 0.00000 0.00000 + C 4.34990 2.78146 2.60755 0.02312 -0.09745 0.01505 75.92762 978.76639 250.68303 -0.00708 0.00000 0.00000 0.00000 + C 3.51791 -0.01351 0.03901 0.01007 0.05615 -0.05468 -1910.26058 203.27825 1460.46671 0.01572 0.00000 0.00000 0.00000 + C 4.38977 0.93258 0.85227 0.00755 -0.00371 0.02645 -2102.07079 -991.98502 -339.06644 0.00710 0.00000 0.00000 0.00000 +16 +time= 753.000 (fs) Energy= -92.28552 (Hartree) Temperature= 1179.153 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00230 3.50619 3.58937 0.00581 0.01535 0.02458 -512.38381 992.45785 -515.48207 0.00008 0.00000 0.00000 0.00000 + C 0.91101 4.43494 4.51214 0.03949 -0.01519 -0.07116 -107.27344 82.96389 -202.38489 0.00831 0.00000 0.00000 0.00000 + C 0.17041 1.77351 1.82227 -0.05887 0.01197 0.02728 653.54764 435.59152 -641.67676 -0.00092 0.00000 0.00000 0.00000 + C 0.98231 2.73080 2.69728 0.01466 -0.04247 0.00592 -319.67811 2.84372 1412.76078 -0.00460 0.00000 0.00000 0.00000 + C 1.89651 -0.07227 1.78082 -0.08245 0.05958 0.01267 796.76773 473.14324 258.86512 -0.00096 0.00000 0.00000 0.00000 + C 2.69636 0.81955 2.69050 0.02450 -0.00431 -0.00438 52.55467 -118.85248 -1759.41285 0.01990 0.00000 0.00000 0.00000 + C 1.91387 1.69982 3.60257 -0.07156 0.06400 -0.01259 733.57773 -299.72169 -1185.17425 -0.01866 0.00000 0.00000 0.00000 + C 2.77581 2.66140 4.49461 0.00770 -0.08418 0.00932 1689.11032 45.03649 325.47201 -0.00573 0.00000 0.00000 0.00000 + C 1.63566 1.82707 -0.05776 0.04642 -0.02379 0.00252 -491.14406 856.53280 856.62213 -0.00357 0.00000 0.00000 0.00000 + C 2.55043 2.67819 0.88316 -0.00997 -0.01187 -0.04687 1072.24919 -1388.65434 2545.58457 0.00224 0.00000 0.00000 0.00000 + C 1.72833 3.63472 1.71500 0.01819 -0.01963 0.03288 24.97345 -10.16843 -1200.70508 0.00859 0.00000 0.00000 0.00000 + C 2.70295 4.42927 2.61479 -0.04802 0.05737 0.03465 531.26126 -623.01482 -703.47822 -0.00518 0.00000 0.00000 0.00000 + C 3.41414 1.77623 1.74325 0.04553 0.02982 0.01480 -354.86721 -452.48610 -508.07399 -0.01382 0.00000 0.00000 0.00000 + C 4.35161 2.78722 2.61067 0.01925 -0.09377 0.02184 171.27621 575.97958 312.74686 -0.01264 0.00000 0.00000 0.00000 + C 3.49922 -0.00916 0.05135 0.02567 0.05077 -0.07190 -1868.85372 435.56702 1234.22486 0.01975 0.00000 0.00000 0.00000 + C 4.36906 0.92251 0.84997 0.02489 0.00615 0.02154 -2071.11785 -1007.21825 -229.88824 0.00719 0.00000 0.00000 0.00000 +16 +time= 754.000 (fs) Energy= -92.27604 (Hartree) Temperature= 1058.800 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00258 3.51675 3.58523 0.01012 0.00217 0.03237 -488.68741 1055.97325 -414.12012 -0.00243 0.00000 0.00000 0.00000 + C 0.91157 4.43514 4.50718 0.03804 -0.00908 -0.07001 55.66344 20.21979 -496.87533 0.00797 0.00000 0.00000 0.00000 + C 0.17451 1.77836 1.81698 -0.05432 0.00388 0.03575 409.82251 485.14434 -529.17915 0.00068 0.00000 0.00000 0.00000 + C 0.97972 2.72908 2.71165 0.01966 -0.03422 -0.00909 -259.40290 -172.69238 1436.93989 -0.00245 0.00000 0.00000 0.00000 + C 1.90107 -0.06508 1.78393 -0.08237 0.04390 0.00251 455.55513 719.51917 310.96878 -0.00106 0.00000 0.00000 0.00000 + C 2.69790 0.81819 2.67272 0.02056 0.00308 0.00788 153.53173 -136.61353 -1777.81012 0.02039 0.00000 0.00000 0.00000 + C 1.91824 1.69947 3.59019 -0.07715 0.05952 -0.00352 437.41017 -35.04921 -1237.51703 -0.02158 0.00000 0.00000 0.00000 + C 2.79302 2.65837 4.49825 -0.01394 -0.08007 0.01117 1720.63916 -302.97637 363.74012 -0.00593 0.00000 0.00000 0.00000 + C 1.63267 1.83465 -0.04909 0.05225 -0.03174 0.00007 -299.51940 758.23718 866.75722 -0.00173 0.00000 0.00000 0.00000 + C 2.56074 2.66381 0.90667 -0.02303 0.00569 -0.07231 1030.71828 -1437.69463 2351.50250 0.00474 0.00000 0.00000 0.00000 + C 1.72933 3.63381 1.70435 0.01396 -0.02698 0.05138 99.84153 -91.28547 -1065.03632 0.00722 0.00000 0.00000 0.00000 + C 2.70627 4.42541 2.60919 -0.05535 0.06711 0.03289 332.38388 -385.76102 -560.51065 -0.00700 0.00000 0.00000 0.00000 + C 3.41247 1.77294 1.73878 0.05696 0.02485 0.02355 -166.95257 -329.12293 -447.16059 -0.01111 0.00000 0.00000 0.00000 + C 4.35411 2.78911 2.61470 0.01500 -0.08570 0.02667 250.53663 188.32559 402.77802 -0.01758 0.00000 0.00000 0.00000 + C 3.48159 -0.00270 0.06072 0.03947 0.04135 -0.08487 -1763.02288 645.52766 936.64688 0.02231 0.00000 0.00000 0.00000 + C 4.34937 0.91269 0.84856 0.04108 0.01631 0.01664 -1968.51730 -981.75144 -141.12411 0.00756 0.00000 0.00000 0.00000 +16 +time= 755.000 (fs) Energy= -92.26683 (Hartree) Temperature= 933.682 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00706 3.52740 3.58242 0.01501 -0.01074 0.03728 -447.08147 1064.93298 -280.54162 -0.00462 0.00000 0.00000 0.00000 + C 0.91370 4.43497 4.49931 0.03383 -0.00184 -0.06411 212.70862 -17.35682 -786.61019 0.00713 0.00000 0.00000 0.00000 + C 0.17636 1.78337 1.81316 -0.04746 -0.00630 0.04132 185.00271 501.15532 -381.65980 0.00214 0.00000 0.00000 0.00000 + C 0.97794 2.72593 2.72564 0.02194 -0.02527 -0.02235 -178.37800 -314.18155 1399.07620 -0.00025 0.00000 0.00000 0.00000 + C 1.90222 -0.05607 1.78714 -0.07942 0.02476 -0.00830 114.73204 900.99997 321.05166 -0.00124 0.00000 0.00000 0.00000 + C 2.70028 0.81695 2.65527 0.01513 0.01242 0.02102 238.28874 -123.90061 -1745.50343 0.02012 0.00000 0.00000 0.00000 + C 1.91942 1.70158 3.57767 -0.07844 0.05229 0.00449 118.18911 211.01090 -1252.35317 -0.02427 0.00000 0.00000 0.00000 + C 2.80964 2.65203 4.50235 -0.03627 -0.06919 0.01076 1662.77584 -634.04706 409.64837 -0.00555 0.00000 0.00000 0.00000 + C 1.63183 1.84092 -0.04042 0.05721 -0.03882 -0.00276 -83.73023 626.98892 866.77747 0.00091 0.00000 0.00000 0.00000 + C 2.57009 2.64967 0.92719 -0.03506 0.02380 -0.09355 935.24180 -1414.20171 2052.25227 0.00572 0.00000 0.00000 0.00000 + C 1.73090 3.63178 1.69582 0.00979 -0.03248 0.06676 157.30793 -202.83427 -852.87861 0.00596 0.00000 0.00000 0.00000 + C 2.70730 4.42433 2.60494 -0.06018 0.07447 0.03004 103.29685 -108.28623 -424.81532 -0.00849 0.00000 0.00000 0.00000 + C 3.41315 1.77068 1.73528 0.06731 0.01737 0.03171 68.30872 -226.40496 -350.08163 -0.00750 0.00000 0.00000 0.00000 + C 4.35724 2.78744 2.61983 0.01057 -0.07440 0.02904 312.31965 -166.03791 512.76607 -0.02141 0.00000 0.00000 0.00000 + C 3.46559 0.00546 0.06658 0.05035 0.02813 -0.09238 -1600.06513 816.49288 585.48968 0.02311 0.00000 0.00000 0.00000 + C 4.33138 0.90355 0.84783 0.05582 0.02610 0.01190 -1798.91718 -914.32986 -72.61796 0.00823 0.00000 0.00000 0.00000 +16 +time= 756.000 (fs) Energy= -92.25927 (Hartree) Temperature= 821.136 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01091 3.53760 3.58116 0.01970 -0.02248 0.03892 -385.05284 1020.46456 -126.63356 -0.00645 0.00000 0.00000 0.00000 + C 0.91722 4.43472 4.48879 0.02755 0.00543 -0.05389 352.53957 -25.02691 -1051.89400 0.00619 0.00000 0.00000 0.00000 + C 0.17625 1.78812 1.81105 -0.03884 -0.01760 0.04422 -11.27053 475.01170 -211.05360 0.00333 0.00000 0.00000 0.00000 + C 0.97706 2.72175 2.73870 0.02153 -0.01598 -0.03350 -87.70382 -418.75467 1306.43151 0.00181 0.00000 0.00000 0.00000 + C 1.90008 -0.04604 1.79001 -0.07418 0.00429 -0.01836 -213.67235 1003.30314 286.50689 -0.00158 0.00000 0.00000 0.00000 + C 2.70329 0.81622 2.63868 0.00887 0.02227 0.03407 300.78931 -72.62215 -1658.82763 0.01943 0.00000 0.00000 0.00000 + C 1.91736 1.70585 3.56533 -0.07573 0.04283 0.01170 -206.15262 427.13600 -1234.02464 -0.02637 0.00000 0.00000 0.00000 + C 2.82477 2.64283 4.50689 -0.05769 -0.05254 0.00701 1512.77926 -920.18180 453.92643 -0.00481 0.00000 0.00000 0.00000 + C 1.63336 1.84559 -0.03187 0.06113 -0.04438 -0.00628 152.77354 466.42409 855.13517 0.00384 0.00000 0.00000 0.00000 + C 2.57800 2.63651 0.94385 -0.04436 0.04067 -0.10871 790.26116 -1315.88192 1665.25607 0.00540 0.00000 0.00000 0.00000 + C 1.73288 3.62841 1.69005 0.00558 -0.03564 0.07827 197.76436 -337.21332 -577.08795 0.00474 0.00000 0.00000 0.00000 + C 2.70585 4.42633 2.60193 -0.06249 0.07893 0.02664 -145.53904 199.52255 -300.81918 -0.00962 0.00000 0.00000 0.00000 + C 3.41662 1.76913 1.73309 0.07530 0.00901 0.03822 346.58077 -154.68437 -219.21217 -0.00339 0.00000 0.00000 0.00000 + C 4.36080 2.78271 2.62616 0.00612 -0.06092 0.02877 356.00024 -473.72848 632.61469 -0.02381 0.00000 0.00000 0.00000 + C 3.45167 0.01479 0.06861 0.05795 0.01183 -0.09382 -1391.92250 932.70955 203.30857 0.02238 0.00000 0.00000 0.00000 + C 4.31570 0.89548 0.84760 0.06894 0.03478 0.00743 -1568.17450 -806.47797 -23.62661 0.00890 0.00000 0.00000 0.00000 +16 +time= 757.000 (fs) Energy= -92.25462 (Hartree) Temperature= 738.857 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01394 3.54688 3.58150 0.02331 -0.03214 0.03725 -303.44224 927.40351 34.09413 -0.00805 0.00000 0.00000 0.00000 + C 0.92189 4.43469 4.47604 0.01990 0.01159 -0.03997 466.60303 -2.69806 -1274.88662 0.00539 0.00000 0.00000 0.00000 + C 0.17453 1.79215 1.81076 -0.02928 -0.02874 0.04472 -171.70688 402.10629 -28.41473 0.00413 0.00000 0.00000 0.00000 + C 0.97707 2.71690 2.75038 0.01865 -0.00675 -0.04247 1.48858 -484.93626 1167.75626 0.00362 0.00000 0.00000 0.00000 + C 1.89488 -0.03583 1.79211 -0.06700 -0.01546 -0.02655 -520.20291 1020.92435 210.39733 -0.00208 0.00000 0.00000 0.00000 + C 2.70667 0.81642 2.62350 0.00219 0.03097 0.04610 337.61244 19.32937 -1518.16082 0.01861 0.00000 0.00000 0.00000 + C 1.91217 1.71189 3.55347 -0.06937 0.03155 0.01850 -519.09238 604.08663 -1185.81513 -0.02735 0.00000 0.00000 0.00000 + C 2.83752 2.63146 4.51171 -0.07684 -0.03187 -0.00023 1274.41713 -1137.54960 482.71962 -0.00400 0.00000 0.00000 0.00000 + C 1.63741 1.84842 -0.02358 0.06369 -0.04780 -0.01068 405.68569 282.81948 828.99624 0.00668 0.00000 0.00000 0.00000 + C 2.58407 2.62504 0.95600 -0.04935 0.05468 -0.11667 607.03380 -1147.85707 1215.62586 0.00417 0.00000 0.00000 0.00000 + C 1.73509 3.62356 1.68751 0.00129 -0.03628 0.08527 220.98761 -484.71567 -253.64090 0.00345 0.00000 0.00000 0.00000 + C 2.70181 4.43158 2.60002 -0.06220 0.07999 0.02318 -403.75245 525.72794 -190.84021 -0.01038 0.00000 0.00000 0.00000 + C 3.42320 1.76795 1.73247 0.07942 0.00168 0.04206 658.06358 -117.57818 -61.38131 0.00069 0.00000 0.00000 0.00000 + C 4.36461 2.77545 2.63367 0.00192 -0.04635 0.02606 381.45264 -725.74267 751.39731 -0.02467 0.00000 0.00000 0.00000 + C 3.44015 0.02461 0.06676 0.06239 -0.00602 -0.08941 -1152.14856 981.48524 -184.77497 0.02053 0.00000 0.00000 0.00000 + C 4.30287 0.88885 0.84767 0.08012 0.04139 0.00330 -1282.99907 -662.80531 6.92796 0.00927 0.00000 0.00000 0.00000 +16 +time= 758.000 (fs) Energy= -92.25379 (Hartree) Temperature= 701.735 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01601 3.55482 3.58338 0.02528 -0.03909 0.03249 -206.77774 794.41500 187.99453 -0.00954 0.00000 0.00000 0.00000 + C 0.92738 4.43514 4.46164 0.01155 0.01562 -0.02317 549.16461 45.10853 -1440.25557 0.00488 0.00000 0.00000 0.00000 + C 0.17161 1.79498 1.81233 -0.01984 -0.03826 0.04300 -292.46564 283.14377 156.36527 0.00455 0.00000 0.00000 0.00000 + C 0.97786 2.71177 2.76030 0.01362 0.00208 -0.04935 78.89456 -512.94550 992.03776 0.00506 0.00000 0.00000 0.00000 + C 1.88691 -0.02626 1.79312 -0.05794 -0.03265 -0.03204 -796.89827 956.90350 100.49596 -0.00253 0.00000 0.00000 0.00000 + C 2.71014 0.81789 2.61022 -0.00468 0.03707 0.05625 346.96104 147.25578 -1327.67458 0.01771 0.00000 0.00000 0.00000 + C 1.90412 1.71923 3.54238 -0.05999 0.01901 0.02527 -805.59026 734.39353 -1109.44552 -0.02686 0.00000 0.00000 0.00000 + C 2.84709 2.61876 4.51653 -0.09284 -0.00933 -0.01002 957.01785 -1269.43580 481.66668 -0.00343 0.00000 0.00000 0.00000 + C 1.64411 1.84927 -0.01573 0.06438 -0.04860 -0.01617 669.30602 85.09035 784.70844 0.00898 0.00000 0.00000 0.00000 + C 2.58810 2.61582 0.96333 -0.04870 0.06453 -0.11671 403.28349 -921.91916 733.13615 0.00237 0.00000 0.00000 0.00000 + C 1.73736 3.61721 1.68850 -0.00324 -0.03429 0.08750 226.62724 -634.83759 98.81125 0.00210 0.00000 0.00000 0.00000 + C 2.69520 4.44015 2.59907 -0.05913 0.07714 0.02015 -660.62846 856.34664 -95.12661 -0.01077 0.00000 0.00000 0.00000 + C 3.43307 1.76685 1.73360 0.07855 -0.00308 0.04251 986.72014 -110.73250 112.41774 0.00439 0.00000 0.00000 0.00000 + C 4.36851 2.76628 2.64226 -0.00177 -0.03167 0.02127 389.70900 -917.49460 859.01718 -0.02399 0.00000 0.00000 0.00000 + C 3.43121 0.03417 0.06122 0.06421 -0.02351 -0.07999 -893.90267 956.49533 -554.58227 0.01794 0.00000 0.00000 0.00000 + C 4.29336 0.88394 0.84787 0.08908 0.04526 -0.00051 -951.42092 -491.78728 20.43360 0.00914 0.00000 0.00000 0.00000 +16 +time= 759.000 (fs) Energy= -92.25704 (Hartree) Temperature= 717.861 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01703 3.56115 3.58660 0.02531 -0.04305 0.02502 -101.87624 632.71819 322.19636 -0.01082 0.00000 0.00000 0.00000 + C 0.93335 4.43624 4.44628 0.00307 0.01687 -0.00448 597.30709 109.64478 -1536.19008 0.00470 0.00000 0.00000 0.00000 + C 0.16787 1.79623 1.81567 -0.01147 -0.04467 0.03898 -374.10969 124.87941 334.03671 0.00454 0.00000 0.00000 0.00000 + C 0.97922 2.70672 2.76818 0.00691 0.01004 -0.05416 135.60139 -504.41450 787.85863 0.00616 0.00000 0.00000 0.00000 + C 1.87655 -0.01804 1.79279 -0.04701 -0.04591 -0.03448 -1036.09458 821.84346 -32.11375 -0.00267 0.00000 0.00000 0.00000 + C 2.71342 0.82089 2.59927 -0.01153 0.03955 0.06385 327.97209 300.45133 -1095.24696 0.01671 0.00000 0.00000 0.00000 + C 1.89358 1.72736 3.53233 -0.04815 0.00569 0.03230 -1053.25849 812.92456 -1005.07068 -0.02471 0.00000 0.00000 0.00000 + C 2.85282 2.60568 4.52093 -0.10505 0.01272 -0.02086 573.55132 -1308.06918 440.12709 -0.00331 0.00000 0.00000 0.00000 + C 1.65347 1.84811 -0.00856 0.06268 -0.04655 -0.02273 935.84539 -115.91508 717.72168 0.01031 0.00000 0.00000 0.00000 + C 2.59012 2.60926 0.96584 -0.04189 0.06965 -0.10899 202.31241 -655.16888 250.48110 0.00014 0.00000 0.00000 0.00000 + C 1.73949 3.60945 1.69310 -0.00788 -0.02966 0.08491 213.59803 -776.65114 460.47571 0.00080 0.00000 0.00000 0.00000 + C 2.68616 4.45190 2.59895 -0.05320 0.06992 0.01794 -904.70750 1175.22224 -11.92286 -0.01085 0.00000 0.00000 0.00000 + C 3.44619 1.76561 1.73648 0.07214 -0.00440 0.03928 1311.88178 -123.53054 288.05091 0.00749 0.00000 0.00000 0.00000 + C 4.37234 2.75579 2.65173 -0.00455 -0.01747 0.01487 382.77118 -1048.47448 946.83445 -0.02189 0.00000 0.00000 0.00000 + C 3.42493 0.04276 0.05236 0.06390 -0.03866 -0.06673 -628.03944 859.24847 -885.42138 0.01494 0.00000 0.00000 0.00000 + C 4.28753 0.88089 0.84805 0.09532 0.04582 -0.00412 -582.75474 -304.70863 18.18307 0.00845 0.00000 0.00000 0.00000 +16 +time= 760.000 (fs) Energy= -92.26378 (Hartree) Temperature= 785.178 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01700 3.56570 3.59085 0.02333 -0.04389 0.01551 3.14699 454.74608 425.49929 -0.01172 0.00000 0.00000 0.00000 + C 0.93946 4.43803 4.43073 -0.00502 0.01511 0.01511 610.37045 179.43843 -1554.85954 0.00484 0.00000 0.00000 0.00000 + C 0.16365 1.79563 1.82062 -0.00525 -0.04683 0.03241 -421.17866 -59.78941 495.02762 0.00398 0.00000 0.00000 0.00000 + C 0.98086 2.70209 2.77382 -0.00102 0.01670 -0.05689 164.53580 -462.86075 563.75510 0.00703 0.00000 0.00000 0.00000 + C 1.86425 -0.01172 1.79105 -0.03436 -0.05450 -0.03393 -1230.10693 632.06912 -174.82653 -0.00239 0.00000 0.00000 0.00000 + C 2.71622 0.82553 2.59095 -0.01821 0.03810 0.06848 280.67176 463.99882 -831.42341 0.01565 0.00000 0.00000 0.00000 + C 1.88106 1.73573 3.52361 -0.03454 -0.00769 0.03941 -1251.99145 836.48411 -871.69921 -0.02102 0.00000 0.00000 0.00000 + C 2.85422 2.59313 4.52447 -0.11283 0.03231 -0.03104 139.58710 -1255.43995 353.72676 -0.00368 0.00000 0.00000 0.00000 + C 1.66542 1.84502 -0.00232 0.05807 -0.04158 -0.02999 1195.35749 -308.37349 623.60595 0.01047 0.00000 0.00000 0.00000 + C 2.59042 2.60559 0.96384 -0.02935 0.07024 -0.09441 29.48422 -367.16376 -200.30126 -0.00234 0.00000 0.00000 0.00000 + C 1.74131 3.60046 1.70122 -0.01247 -0.02247 0.07753 181.38691 -899.24441 811.36528 -0.00036 0.00000 0.00000 0.00000 + C 2.67491 4.46654 2.59958 -0.04425 0.05806 0.01676 -1124.29829 1464.31702 62.11040 -0.01065 0.00000 0.00000 0.00000 + C 3.46229 1.76419 1.74098 0.06051 -0.00236 0.03284 1610.51204 -141.69836 450.30792 0.00991 0.00000 0.00000 0.00000 + C 4.37598 2.74458 2.66181 -0.00615 -0.00436 0.00730 364.30885 -1120.69298 1008.17021 -0.01873 0.00000 0.00000 0.00000 + C 3.42130 0.04976 0.04075 0.06172 -0.04989 -0.05099 -363.48814 699.44016 -1161.46495 0.01174 0.00000 0.00000 0.00000 + C 4.28565 0.87974 0.84806 0.09857 0.04292 -0.00751 -188.29812 -115.23064 1.00638 0.00728 0.00000 0.00000 0.00000 +16 +time= 761.000 (fs) Energy= -92.27263 (Hartree) Temperature= 890.550 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01600 3.56843 3.59575 0.01971 -0.04168 0.00462 99.94050 273.32067 489.45836 -0.01207 0.00000 0.00000 0.00000 + C 0.94535 4.44045 4.41580 -0.01225 0.01042 0.03439 589.93137 241.94294 -1492.56003 0.00511 0.00000 0.00000 0.00000 + C 0.15923 1.79309 1.82691 -0.00187 -0.04410 0.02311 -442.58547 -253.38741 628.87981 0.00275 0.00000 0.00000 0.00000 + C 0.98247 2.69816 2.77710 -0.00969 0.02141 -0.05737 160.65200 -393.77592 328.40873 0.00777 0.00000 0.00000 0.00000 + C 1.85053 -0.00765 1.78789 -0.02056 -0.05842 -0.03092 -1371.87051 406.78677 -315.24999 -0.00166 0.00000 0.00000 0.00000 + C 2.71828 0.83175 2.58547 -0.02430 0.03297 0.07005 205.71161 621.54540 -548.45210 0.01446 0.00000 0.00000 0.00000 + C 1.86712 1.74377 3.51652 -0.01983 -0.02022 0.04648 -1394.45967 804.72768 -708.92625 -0.01601 0.00000 0.00000 0.00000 + C 2.85095 2.58191 4.52672 -0.11555 0.04794 -0.03915 -326.58178 -1121.81734 225.25666 -0.00446 0.00000 0.00000 0.00000 + C 1.67978 1.84022 0.00267 0.05023 -0.03377 -0.03727 1435.78482 -480.23639 499.44630 0.00975 0.00000 0.00000 0.00000 + C 2.58950 2.60483 0.95793 -0.01250 0.06718 -0.07455 -91.54210 -76.72178 -590.78127 -0.00468 0.00000 0.00000 0.00000 + C 1.74261 3.59053 1.71253 -0.01677 -0.01312 0.06570 130.14836 -992.12373 1131.77835 -0.00133 0.00000 0.00000 0.00000 + C 2.66185 4.48359 2.60089 -0.03235 0.04159 0.01656 -1306.92015 1704.40137 131.24321 -0.01018 0.00000 0.00000 0.00000 + C 3.48090 1.76268 1.74684 0.04489 0.00214 0.02423 1861.00379 -151.42697 585.95333 0.01190 0.00000 0.00000 0.00000 + C 4.37937 2.73320 2.67219 -0.00630 0.00725 -0.00116 339.19351 -1138.67629 1038.18727 -0.01536 0.00000 0.00000 0.00000 + C 3.42022 0.05469 0.02702 0.05777 -0.05640 -0.03381 -107.98390 493.19023 -1372.42569 0.00844 0.00000 0.00000 0.00000 + C 4.28784 0.88036 0.84776 0.09865 0.03665 -0.01055 219.57761 62.25078 -30.21668 0.00557 0.00000 0.00000 0.00000 +16 +time= 762.000 (fs) Energy= -92.28182 (Hartree) Temperature= 1012.376 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01418 3.56944 3.60083 0.01495 -0.03675 -0.00680 181.61577 101.01719 508.46319 -0.01169 0.00000 0.00000 0.00000 + C 0.95075 4.44330 4.40230 -0.01840 0.00342 0.05218 539.45241 285.07778 -1350.45899 0.00497 0.00000 0.00000 0.00000 + C 0.15473 1.78874 1.83415 -0.00157 -0.03648 0.01119 -450.11177 -435.67820 724.32673 0.00104 0.00000 0.00000 0.00000 + C 0.98368 2.69510 2.77801 -0.01852 0.02369 -0.05545 120.78853 -305.20421 91.10676 0.00853 0.00000 0.00000 0.00000 + C 1.83596 -0.00600 1.78346 -0.00637 -0.05804 -0.02602 -1456.70584 165.27832 -443.18790 -0.00049 0.00000 0.00000 0.00000 + C 2.71933 0.83933 2.58288 -0.02939 0.02497 0.06869 105.42720 757.90324 -258.92504 0.01291 0.00000 0.00000 0.00000 + C 1.85236 1.75099 3.51135 -0.00480 -0.03096 0.05293 -1476.24373 721.17977 -516.82849 -0.01019 0.00000 0.00000 0.00000 + C 2.84291 2.57267 4.52735 -0.11293 0.05893 -0.04448 -804.13344 -923.56416 63.31399 -0.00543 0.00000 0.00000 0.00000 + C 1.69621 1.83402 0.00613 0.03900 -0.02359 -0.04323 1643.64740 -619.81581 345.25439 0.00878 0.00000 0.00000 0.00000 + C 2.58807 2.60684 0.94894 0.00666 0.06155 -0.05143 -143.04752 201.09042 -899.11343 -0.00674 0.00000 0.00000 0.00000 + C 1.74322 3.58007 1.72657 -0.02018 -0.00208 0.05003 61.01244 -1046.33343 1403.31014 -0.00201 0.00000 0.00000 0.00000 + C 2.64744 4.50235 2.60288 -0.01796 0.02113 0.01707 -1440.46802 1876.37904 199.60432 -0.00973 0.00000 0.00000 0.00000 + C 3.50137 1.76125 1.75370 0.02677 0.00775 0.01465 2046.77188 -142.52052 686.04605 0.01364 0.00000 0.00000 0.00000 + C 4.38251 2.72211 2.68252 -0.00488 0.01694 -0.01009 313.32589 -1108.68086 1033.31320 -0.01255 0.00000 0.00000 0.00000 + C 3.42153 0.05729 0.01190 0.05201 -0.05799 -0.01619 131.04358 260.05264 -1512.28720 0.00554 0.00000 0.00000 0.00000 + C 4.29412 0.88250 0.84702 0.09543 0.02762 -0.01294 627.62524 213.81877 -73.93772 0.00341 0.00000 0.00000 0.00000 +16 +time= 763.000 (fs) Energy= -92.28955 (Hartree) Temperature= 1126.310 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01174 3.56893 3.60564 0.00952 -0.02952 -0.01806 243.46802 -50.96427 480.31664 -0.01059 0.00000 0.00000 0.00000 + C 0.95538 4.44629 4.39095 -0.02316 -0.00509 0.06728 463.42594 299.19677 -1134.75754 0.00418 0.00000 0.00000 0.00000 + C 0.15016 1.78287 1.84186 -0.00421 -0.02469 -0.00271 -456.56020 -586.55007 770.56655 -0.00106 0.00000 0.00000 0.00000 + C 0.98412 2.69303 2.77663 -0.02708 0.02299 -0.05082 44.26863 -207.28667 -138.17237 0.00942 0.00000 0.00000 0.00000 + C 1.82113 -0.00675 1.77795 0.00740 -0.05403 -0.01996 -1482.97642 -74.70985 -550.77949 0.00080 0.00000 0.00000 0.00000 + C 2.71917 0.84794 2.58313 -0.03291 0.01508 0.06469 -16.05400 861.10819 25.05553 0.01094 0.00000 0.00000 0.00000 + C 1.83740 1.75692 3.50837 0.00972 -0.03892 0.05811 -1496.03951 593.14437 -298.01241 -0.00426 0.00000 0.00000 0.00000 + C 2.83020 2.56587 4.52615 -0.10513 0.06533 -0.04679 -1271.01212 -679.93836 -120.61862 -0.00616 0.00000 0.00000 0.00000 + C 1.71426 1.82685 0.00779 0.02457 -0.01152 -0.04626 1804.94475 -717.36957 166.48170 0.00810 0.00000 0.00000 0.00000 + C 2.58692 2.61139 0.93782 0.02601 0.05435 -0.02712 -115.47967 455.53669 -1111.79117 -0.00852 0.00000 0.00000 0.00000 + C 1.74299 3.56952 1.74267 -0.02212 0.00994 0.03131 -22.37793 -1054.96519 1610.11603 -0.00230 0.00000 0.00000 0.00000 + C 2.63229 4.52199 2.60559 -0.00153 -0.00253 0.01735 -1514.67830 1963.70158 270.16712 -0.00943 0.00000 0.00000 0.00000 + C 3.52294 1.76015 1.76117 0.00783 0.01317 0.00520 2157.50338 -110.48635 746.60126 0.01458 0.00000 0.00000 0.00000 + C 4.38544 2.71172 2.69244 -0.00189 0.02431 -0.01916 293.20693 -1038.66891 991.55759 -0.01030 0.00000 0.00000 0.00000 + C 3.42499 0.05749 -0.00389 0.04445 -0.05506 0.00110 346.11940 20.27329 -1579.24289 0.00318 0.00000 0.00000 0.00000 + C 4.30434 0.88578 0.84575 0.08886 0.01657 -0.01419 1022.24109 327.97835 -127.48793 0.00142 0.00000 0.00000 0.00000 +16 +time= 764.000 (fs) Energy= -92.29449 (Hartree) Temperature= 1211.276 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00892 3.56720 3.60969 0.00396 -0.02049 -0.02833 282.72860 -173.11148 405.66190 -0.00899 0.00000 0.00000 0.00000 + C 0.95906 4.44907 4.38239 -0.02655 -0.01393 0.07851 367.57740 278.05002 -856.55853 0.00284 0.00000 0.00000 0.00000 + C 0.14542 1.77598 1.84945 -0.00914 -0.01012 -0.01755 -474.03882 -688.72292 759.35150 -0.00391 0.00000 0.00000 0.00000 + C 0.98344 2.69191 2.77315 -0.03485 0.01910 -0.04336 -67.75966 -112.33486 -348.26923 0.01060 0.00000 0.00000 0.00000 + C 1.80661 -0.00973 1.77162 0.01972 -0.04719 -0.01311 -1452.45376 -298.21451 -633.29183 0.00179 0.00000 0.00000 0.00000 + C 2.71765 0.85717 2.58606 -0.03436 0.00439 0.05842 -152.21818 923.36017 292.52512 0.00879 0.00000 0.00000 0.00000 + C 1.82284 1.76124 3.50779 0.02282 -0.04320 0.06114 -1455.92535 432.13449 -57.75208 0.00096 0.00000 0.00000 0.00000 + C 2.81314 2.56177 4.52301 -0.09275 0.06767 -0.04647 -1705.76933 -409.91239 -314.07951 -0.00607 0.00000 0.00000 0.00000 + C 1.73333 1.81920 0.00754 0.00728 0.00194 -0.04493 1906.46436 -765.09471 -24.77823 0.00803 0.00000 0.00000 0.00000 + C 2.58684 2.61819 0.92558 0.04357 0.04615 -0.00348 -8.02641 680.16660 -1223.89614 -0.00954 0.00000 0.00000 0.00000 + C 1.74185 3.55938 1.76006 -0.02202 0.02248 0.01035 -113.92868 -1013.96039 1739.56496 -0.00255 0.00000 0.00000 0.00000 + C 2.61708 4.54152 2.60900 0.01635 -0.02832 0.01649 -1521.10442 1953.12894 341.92296 -0.00881 0.00000 0.00000 0.00000 + C 3.54484 1.75959 1.76885 -0.01043 0.01729 -0.00338 2189.77679 -56.13291 768.09814 0.01423 0.00000 0.00000 0.00000 + C 4.38829 2.70234 2.70156 0.00248 0.02913 -0.02803 285.32774 -938.27988 912.35936 -0.00844 0.00000 0.00000 0.00000 + C 3.43029 0.05542 -0.01964 0.03534 -0.04850 0.01741 529.79770 -207.47510 -1574.69772 0.00099 0.00000 0.00000 0.00000 + C 4.31824 0.88974 0.84388 0.07897 0.00442 -0.01382 1389.55203 396.39893 -186.16066 0.00008 0.00000 0.00000 0.00000 +16 +time= 765.000 (fs) Energy= -92.29601 (Hartree) Temperature= 1254.169 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00593 3.56462 3.61258 -0.00129 -0.01028 -0.03689 298.99766 -258.01959 288.57118 -0.00715 0.00000 0.00000 0.00000 + C 0.96164 4.45128 4.37707 -0.02848 -0.02210 0.08497 257.70046 220.23913 -531.92161 0.00099 0.00000 0.00000 0.00000 + C 0.14030 1.76868 1.85632 -0.01557 0.00551 -0.03207 -511.92186 -730.78722 686.83257 -0.00710 0.00000 0.00000 0.00000 + C 0.98132 2.69157 2.76787 -0.04151 0.01205 -0.03325 -211.96528 -33.59489 -527.51117 0.01181 0.00000 0.00000 0.00000 + C 1.79290 -0.01466 1.76475 0.02989 -0.03829 -0.00593 -1371.02901 -493.54396 -687.45987 0.00231 0.00000 0.00000 0.00000 + C 2.71471 0.86659 2.59140 -0.03348 -0.00629 0.05030 -294.39223 941.30730 534.08777 0.00668 0.00000 0.00000 0.00000 + C 1.80922 1.76377 3.50975 0.03385 -0.04325 0.06117 -1361.69459 253.30209 195.07902 0.00489 0.00000 0.00000 0.00000 + C 2.79225 2.56047 4.51794 -0.07661 0.06670 -0.04409 -2089.34572 -130.35550 -506.16517 -0.00501 0.00000 0.00000 0.00000 + C 1.75269 1.81163 0.00544 -0.01191 0.01622 -0.03814 1936.48295 -757.26936 -210.50600 0.00864 0.00000 0.00000 0.00000 + C 2.58856 2.62690 0.91320 0.05793 0.03708 0.01805 172.03225 870.76048 -1238.23833 -0.00949 0.00000 0.00000 0.00000 + C 1.73980 3.55017 1.77789 -0.01939 0.03496 -0.01167 -205.07160 -921.20836 1782.38174 -0.00279 0.00000 0.00000 0.00000 + C 2.60255 4.55988 2.61311 0.03504 -0.05511 0.01363 -1453.61459 1835.83811 410.14541 -0.00804 0.00000 0.00000 0.00000 + C 3.56631 1.75974 1.77639 -0.02687 0.01965 -0.01081 2146.56772 15.12954 754.16557 0.01271 0.00000 0.00000 0.00000 + C 4.39125 2.69416 2.70953 0.00788 0.03134 -0.03619 295.48269 -818.04365 796.50057 -0.00700 0.00000 0.00000 0.00000 + C 3.43705 0.05134 -0.03467 0.02509 -0.03921 0.03222 675.82371 -408.20535 -1502.70189 -0.00103 0.00000 0.00000 0.00000 + C 4.33540 0.89388 0.84145 0.06580 -0.00802 -0.01136 1715.94744 414.45122 -243.25979 -0.00044 0.00000 0.00000 0.00000 +16 +time= 766.000 (fs) Energy= -92.29431 (Hartree) Temperature= 1252.069 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00299 3.56161 3.61394 -0.00589 0.00050 -0.04331 293.58136 -300.76604 136.07162 -0.00508 0.00000 0.00000 0.00000 + C 0.96303 4.45256 4.37526 -0.02918 -0.02868 0.08630 139.84372 128.63176 -180.58676 -0.00131 0.00000 0.00000 0.00000 + C 0.13454 1.76159 1.86186 -0.02255 0.02044 -0.04504 -576.40530 -708.24259 554.25393 -0.00989 0.00000 0.00000 0.00000 + C 0.97749 2.69173 2.76122 -0.04674 0.00253 -0.02105 -383.67514 15.96941 -664.98448 0.01246 0.00000 0.00000 0.00000 + C 1.78042 -0.02118 1.75763 0.03733 -0.02789 0.00157 -1247.54264 -652.12121 -711.96635 0.00240 0.00000 0.00000 0.00000 + C 2.71038 0.87574 2.59882 -0.03018 -0.01624 0.04079 -432.88974 915.04494 742.07475 0.00439 0.00000 0.00000 0.00000 + C 1.79700 1.76451 3.51423 0.04230 -0.03903 0.05756 -1221.85007 74.23885 447.99964 0.00738 0.00000 0.00000 0.00000 + C 2.76819 2.56192 4.51106 -0.05770 0.06315 -0.04031 -2406.19838 145.16188 -688.44320 -0.00305 0.00000 0.00000 0.00000 + C 1.77156 1.80472 0.00176 -0.03154 0.03060 -0.02578 1887.15439 -690.44870 -368.18704 0.00992 0.00000 0.00000 0.00000 + C 2.59267 2.63714 0.90156 0.06795 0.02717 0.03626 411.44317 1023.82480 -1163.58182 -0.00874 0.00000 0.00000 0.00000 + C 1.73695 3.54240 1.79523 -0.01414 0.04675 -0.03354 -285.34882 -776.90413 1734.14390 -0.00283 0.00000 0.00000 0.00000 + C 2.58946 4.57595 2.61777 0.05363 -0.08127 0.00847 -1308.83346 1607.72632 466.52476 -0.00743 0.00000 0.00000 0.00000 + C 3.58666 1.76070 1.78348 -0.04093 0.02020 -0.01717 2035.38028 96.11249 709.49579 0.01068 0.00000 0.00000 0.00000 + C 4.39452 2.68727 2.71600 0.01383 0.03098 -0.04337 327.97052 -688.71830 646.88268 -0.00599 0.00000 0.00000 0.00000 + C 3.44484 0.04563 -0.04836 0.01426 -0.02816 0.04482 779.47107 -570.56771 -1369.47120 -0.00268 0.00000 0.00000 0.00000 + C 4.35528 0.89770 0.83855 0.04962 -0.01987 -0.00648 1987.89903 381.05824 -290.22621 -0.00022 0.00000 0.00000 0.00000 +16 +time= 767.000 (fs) Energy= -92.29036 (Hartree) Temperature= 1212.841 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00030 3.55862 3.61351 -0.00951 0.01110 -0.04701 269.23038 -299.01742 -42.91351 -0.00291 0.00000 0.00000 0.00000 + C 0.96323 4.45266 4.37702 -0.02887 -0.03301 0.08252 19.16778 9.76827 176.31183 -0.00343 0.00000 0.00000 0.00000 + C 0.12784 1.75535 1.86554 -0.02934 0.03325 -0.05564 -669.63264 -624.05348 368.09944 -0.01215 0.00000 0.00000 0.00000 + C 0.97172 2.69199 2.75370 -0.05027 -0.00833 -0.00786 -576.95778 26.12896 -751.94931 0.01233 0.00000 0.00000 0.00000 + C 1.76949 -0.02886 1.75057 0.04184 -0.01662 0.00937 -1093.23034 -767.74624 -705.40873 0.00197 0.00000 0.00000 0.00000 + C 2.70480 0.88421 2.60793 -0.02464 -0.02486 0.03040 -557.69480 847.61130 910.78943 0.00167 0.00000 0.00000 0.00000 + C 1.78653 1.76364 3.52109 0.04814 -0.03111 0.05000 -1046.96422 -87.43326 686.04380 0.00878 0.00000 0.00000 0.00000 + C 2.74174 2.56598 4.50251 -0.03675 0.05755 -0.03544 -2644.77923 405.94913 -855.03437 -0.00025 0.00000 0.00000 0.00000 + C 1.78913 1.79908 -0.00299 -0.05016 0.04403 -0.00891 1756.72925 -564.24582 -474.70983 0.01118 0.00000 0.00000 0.00000 + C 2.59959 2.64850 0.89143 0.07315 0.01644 0.05058 692.38192 1135.84592 -1013.60055 -0.00761 0.00000 0.00000 0.00000 + C 1.73351 3.53656 1.81118 -0.00652 0.05684 -0.05388 -343.81524 -583.90122 1595.56808 -0.00283 0.00000 0.00000 0.00000 + C 2.57859 4.58867 2.62279 0.07087 -0.10492 0.00154 -1087.12703 1271.40689 501.62433 -0.00665 0.00000 0.00000 0.00000 + C 3.60532 1.76249 1.78987 -0.05228 0.01898 -0.02259 1866.12217 179.33773 638.57285 0.00826 0.00000 0.00000 0.00000 + C 4.39838 2.68166 2.72067 0.01974 0.02847 -0.04912 385.11933 -560.94722 467.64418 -0.00469 0.00000 0.00000 0.00000 + C 3.45322 0.03876 -0.06020 0.00364 -0.01631 0.05471 838.42590 -687.31644 -1184.09954 -0.00416 0.00000 0.00000 0.00000 + C 4.37721 0.90068 0.83538 0.03094 -0.03055 0.00082 2193.02456 298.61289 -316.93811 0.00050 0.00000 0.00000 0.00000 +16 +time= 768.000 (fs) Energy= -92.28575 (Hartree) Temperature= 1153.608 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00200 3.55609 3.61114 -0.01208 0.02087 -0.04771 229.91158 -253.38784 -237.14565 -0.00083 0.00000 0.00000 0.00000 + C 0.96222 4.45139 4.38220 -0.02788 -0.03463 0.07425 -100.18406 -126.96822 517.63757 -0.00507 0.00000 0.00000 0.00000 + C 0.11993 1.75049 1.86692 -0.03542 0.04296 -0.06326 -790.93300 -486.84377 138.19775 -0.01352 0.00000 0.00000 0.00000 + C 0.96387 2.69191 2.74586 -0.05184 -0.01894 0.00475 -784.79663 -8.54512 -784.31759 0.01121 0.00000 0.00000 0.00000 + C 1.76029 -0.03723 1.74391 0.04329 -0.00496 0.01737 -920.25752 -836.69716 -666.55051 0.00135 0.00000 0.00000 0.00000 + C 2.69821 0.89166 2.61829 -0.01737 -0.03174 0.01947 -659.55640 744.59742 1036.60448 -0.00149 0.00000 0.00000 0.00000 + C 1.77805 1.76148 3.53001 0.05121 -0.02049 0.03869 -847.94171 -216.29544 892.90889 0.00970 0.00000 0.00000 0.00000 + C 2.71377 2.57242 4.49250 -0.01420 0.05028 -0.02961 -2796.70180 643.65329 -1001.44591 0.00245 0.00000 0.00000 0.00000 + C 1.80462 1.79525 -0.00810 -0.06600 0.05521 0.01033 1549.35347 -382.44820 -511.41730 0.01186 0.00000 0.00000 0.00000 + C 2.60954 2.66053 0.88338 0.07351 0.00531 0.06078 994.84627 1203.55397 -804.34571 -0.00621 0.00000 0.00000 0.00000 + C 1.72980 3.53307 1.82491 0.00267 0.06421 -0.07114 -370.77396 -349.12421 1372.93521 -0.00305 0.00000 0.00000 0.00000 + C 2.57065 4.59704 2.62787 0.08532 -0.12394 -0.00596 -794.11163 837.36129 508.14244 -0.00545 0.00000 0.00000 0.00000 + C 3.62182 1.76507 1.79532 -0.06072 0.01628 -0.02719 1649.95284 257.56658 545.28713 0.00572 0.00000 0.00000 0.00000 + C 4.40304 2.67723 2.72332 0.02481 0.02429 -0.05307 466.75185 -443.48895 264.69979 -0.00279 0.00000 0.00000 0.00000 + C 3.46176 0.03121 -0.06978 -0.00588 -0.00454 0.06139 853.48981 -754.99616 -957.77961 -0.00548 0.00000 0.00000 0.00000 + C 4.40041 0.90240 0.83225 0.01070 -0.03963 0.01040 2320.95091 172.06251 -313.41099 0.00160 0.00000 0.00000 0.00000 +16 +time= 769.000 (fs) Energy= -92.28237 (Hartree) Temperature= 1097.965 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00380 3.55441 3.60679 -0.01349 0.02905 -0.04542 179.91445 -167.23389 -434.27661 0.00104 0.00000 0.00000 0.00000 + C 0.96007 4.44869 4.39045 -0.02652 -0.03321 0.06242 -215.47024 -270.29442 824.77697 -0.00618 0.00000 0.00000 0.00000 + C 0.11056 1.74739 1.86569 -0.04051 0.04894 -0.06783 -937.42335 -309.37018 -123.21146 -0.01339 0.00000 0.00000 0.00000 + C 0.95388 2.69104 2.73821 -0.05107 -0.02761 0.01508 -999.16193 -87.01074 -764.55418 0.00912 0.00000 0.00000 0.00000 + C 1.75288 -0.04580 1.73796 0.04209 0.00667 0.02554 -741.28784 -857.33452 -594.58472 0.00079 0.00000 0.00000 0.00000 + C 2.69089 0.89779 2.62946 -0.00879 -0.03651 0.00835 -731.39385 613.22961 1117.24009 -0.00493 0.00000 0.00000 0.00000 + C 1.77169 1.75846 3.54054 0.05150 -0.00855 0.02418 -636.24929 -301.15069 1052.99220 0.01028 0.00000 0.00000 0.00000 + C 2.68522 2.58093 4.48126 0.00894 0.04184 -0.02306 -2855.44532 851.41088 -1123.73832 0.00439 0.00000 0.00000 0.00000 + C 1.81739 1.79371 -0.01279 -0.07699 0.06244 0.02878 1276.42264 -154.32975 -468.58835 0.01174 0.00000 0.00000 0.00000 + C 2.62253 2.67279 0.87785 0.06924 -0.00563 0.06683 1298.73152 1225.36941 -552.90068 -0.00469 0.00000 0.00000 0.00000 + C 1.72621 3.53223 1.83570 0.01253 0.06778 -0.08392 -359.75650 -83.77413 1078.93613 -0.00366 0.00000 0.00000 0.00000 + C 2.56623 4.60029 2.63270 0.09535 -0.13622 -0.01221 -441.37547 324.77226 483.62407 -0.00377 0.00000 0.00000 0.00000 + C 3.63581 1.76832 1.79965 -0.06628 0.01253 -0.03096 1398.88415 324.75046 432.98371 0.00326 0.00000 0.00000 0.00000 + C 4.40874 2.67380 2.72377 0.02816 0.01916 -0.05488 569.28823 -343.20132 45.42803 -0.00027 0.00000 0.00000 0.00000 + C 3.47005 0.02347 -0.07682 -0.01344 0.00622 0.06473 829.15604 -773.89939 -703.84828 -0.00701 0.00000 0.00000 0.00000 + C 4.42407 0.90248 0.82954 -0.01039 -0.04667 0.02169 2365.16677 8.06640 -270.27860 0.00329 0.00000 0.00000 0.00000 +16 +time= 770.000 (fs) Energy= -92.28193 (Hartree) Temperature= 1070.568 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00504 3.55394 3.60058 -0.01376 0.03492 -0.04014 124.05967 -47.19209 -621.89267 0.00272 0.00000 0.00000 0.00000 + C 0.95682 4.44461 4.40128 -0.02502 -0.02861 0.04809 -325.19158 -407.66365 1083.04846 -0.00686 0.00000 0.00000 0.00000 + C 0.09951 1.74632 1.86166 -0.04444 0.05095 -0.06934 -1104.98531 -107.10538 -403.49321 -0.01217 0.00000 0.00000 0.00000 + C 0.94177 2.68903 2.73119 -0.04753 -0.03295 0.02162 -1210.38214 -201.21906 -702.04063 0.00624 0.00000 0.00000 0.00000 + C 1.74720 -0.05410 1.73307 0.03860 0.01789 0.03357 -567.34876 -829.81147 -488.83118 0.00072 0.00000 0.00000 0.00000 + C 2.68321 0.90241 2.64098 0.00030 -0.03897 -0.00251 -767.81837 462.20763 1151.95274 -0.00830 0.00000 0.00000 0.00000 + C 1.76746 1.75510 3.55208 0.04888 0.00305 0.00743 -423.39684 -336.57456 1153.14785 0.01110 0.00000 0.00000 0.00000 + C 2.65703 2.59118 4.46907 0.03164 0.03265 -0.01590 -2818.58417 1024.35945 -1218.90681 0.00532 0.00000 0.00000 0.00000 + C 1.82697 1.79475 -0.01628 -0.08129 0.06402 0.04344 958.00481 103.77238 -349.41674 0.01087 0.00000 0.00000 0.00000 + C 2.63838 2.68481 0.87509 0.06077 -0.01561 0.06898 1584.89986 1202.03568 -276.42167 -0.00336 0.00000 0.00000 0.00000 + C 1.72313 3.53420 1.84302 0.02216 0.06664 -0.09109 -308.02721 196.41730 732.13268 -0.00449 0.00000 0.00000 0.00000 + C 2.56576 4.59790 2.63704 0.09958 -0.13983 -0.01536 -47.22731 -238.47883 433.33958 -0.00205 0.00000 0.00000 0.00000 + C 3.64706 1.77208 1.80270 -0.06919 0.00808 -0.03382 1124.77056 376.51350 305.13665 0.00109 0.00000 0.00000 0.00000 + C 4.41559 2.67116 2.72196 0.02907 0.01376 -0.05431 685.61710 -264.05492 -181.31249 0.00267 0.00000 0.00000 0.00000 + C 3.47779 0.01599 -0.08118 -0.01828 0.01515 0.06466 773.48338 -748.24865 -436.03465 -0.00885 0.00000 0.00000 0.00000 + C 4.44729 0.90063 0.82774 -0.03137 -0.05115 0.03375 2322.12631 -184.95732 -180.40791 0.00536 0.00000 0.00000 0.00000 +16 +time= 771.000 (fs) Energy= -92.28528 (Hartree) Temperature= 1089.268 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00571 3.55491 3.59270 -0.01294 0.03793 -0.03202 67.14427 97.16768 -787.61097 0.00424 0.00000 0.00000 0.00000 + C 0.95253 4.43935 4.41410 -0.02362 -0.02085 0.03235 -428.68931 -525.94327 1282.11328 -0.00707 0.00000 0.00000 0.00000 + C 0.08662 1.74736 1.85476 -0.04696 0.04904 -0.06783 -1288.74536 103.54404 -689.93882 -0.00991 0.00000 0.00000 0.00000 + C 0.92771 2.68565 2.72507 -0.04112 -0.03415 0.02351 -1406.94033 -337.46716 -612.41319 0.00278 0.00000 0.00000 0.00000 + C 1.74312 -0.06166 1.72958 0.03359 0.02835 0.04102 -407.76713 -755.82767 -349.81329 0.00102 0.00000 0.00000 0.00000 + C 2.67555 0.90542 2.65240 0.00933 -0.03899 -0.01271 -766.62726 301.08248 1141.81897 -0.01127 0.00000 0.00000 0.00000 + C 1.76524 1.75186 3.56392 0.04316 0.01270 -0.01025 -221.33991 -323.95217 1184.09858 0.01205 0.00000 0.00000 0.00000 + C 2.63016 2.60277 4.45622 0.05300 0.02321 -0.00832 -2687.78451 1159.35454 -1284.42219 0.00524 0.00000 0.00000 0.00000 + C 1.83319 1.79843 -0.01798 -0.07806 0.05892 0.05234 621.87047 368.47221 -169.56901 0.00926 0.00000 0.00000 0.00000 + C 2.65674 2.69618 0.87518 0.04870 -0.02386 0.06744 1836.10943 1137.50889 9.03670 -0.00243 0.00000 0.00000 0.00000 + C 1.72096 3.53892 1.84658 0.03089 0.06019 -0.09187 -216.43453 471.92680 355.76978 -0.00534 0.00000 0.00000 0.00000 + C 2.56940 4.58974 2.64074 0.09711 -0.13359 -0.01455 364.43947 -816.61181 370.08029 -0.00052 0.00000 0.00000 0.00000 + C 3.65544 1.77618 1.80436 -0.06955 0.00310 -0.03550 838.68579 409.92905 165.56630 -0.00061 0.00000 0.00000 0.00000 + C 4.42365 2.66909 2.71791 0.02697 0.00877 -0.05112 805.79476 -207.16613 -405.60747 0.00588 0.00000 0.00000 0.00000 + C 3.48476 0.00913 -0.08286 -0.01993 0.02161 0.06132 697.87985 -685.58970 -168.46387 -0.01061 0.00000 0.00000 0.00000 + C 4.46921 0.89667 0.82733 -0.05080 -0.05240 0.04505 2192.40431 -396.42776 -40.64508 0.00728 0.00000 0.00000 0.00000 +16 +time= 772.000 (fs) Energy= -92.29197 (Hartree) Temperature= 1157.252 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00585 3.55745 3.58350 -0.01099 0.03775 -0.02129 13.71209 254.01211 -919.69879 0.00585 0.00000 0.00000 0.00000 + C 0.94727 4.43323 4.42826 -0.02236 -0.01018 0.01597 -526.28785 -612.13034 1416.16545 -0.00668 0.00000 0.00000 0.00000 + C 0.07179 1.75042 1.84506 -0.04775 0.04341 -0.06345 -1482.83258 306.31346 -970.08767 -0.00709 0.00000 0.00000 0.00000 + C 0.91194 2.68086 2.71992 -0.03203 -0.03104 0.02069 -1576.89239 -478.66370 -514.91500 -0.00104 0.00000 0.00000 0.00000 + C 1.74044 -0.06804 1.72778 0.02778 0.03758 0.04730 -268.84316 -638.60230 -179.92006 0.00161 0.00000 0.00000 0.00000 + C 2.66827 0.90682 2.66330 0.01754 -0.03675 -0.02195 -727.98132 139.86502 1089.55207 -0.01361 0.00000 0.00000 0.00000 + C 1.76481 1.74914 3.57534 0.03430 0.01913 -0.02747 -42.82626 -271.45460 1142.01476 0.01281 0.00000 0.00000 0.00000 + C 2.60547 2.61532 4.44304 0.07217 0.01391 -0.00020 -2468.60832 1255.32320 -1318.51314 0.00461 0.00000 0.00000 0.00000 + C 1.83618 1.80455 -0.01751 -0.06773 0.04727 0.05525 299.18761 612.08794 47.14443 0.00674 0.00000 0.00000 0.00000 + C 2.67711 2.70657 0.87806 0.03349 -0.02976 0.06244 2037.53178 1038.84878 288.15519 -0.00197 0.00000 0.00000 0.00000 + C 1.72008 3.54612 1.84634 0.03848 0.04827 -0.08615 -88.66871 720.80220 -23.76976 -0.00594 0.00000 0.00000 0.00000 + C 2.57706 4.57605 2.64384 0.08809 -0.11759 -0.01017 765.98375 -1368.92811 310.20717 0.00117 0.00000 0.00000 0.00000 + C 3.66096 1.78041 1.80455 -0.06760 -0.00226 -0.03574 551.18571 422.74040 19.09692 -0.00205 0.00000 0.00000 0.00000 + C 4.43282 2.66738 2.71174 0.02173 0.00467 -0.04526 917.37910 -170.88997 -616.68479 0.00926 0.00000 0.00000 0.00000 + C 3.49092 0.00317 -0.08201 -0.01839 0.02525 0.05514 615.52646 -596.24343 85.35433 -0.01262 0.00000 0.00000 0.00000 + C 4.48904 0.89054 0.82879 -0.06746 -0.04967 0.05379 1982.43409 -613.08065 145.89889 0.00895 0.00000 0.00000 0.00000 +16 +time= 773.000 (fs) Energy= -92.30021 (Hartree) Temperature= 1259.250 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00553 3.56155 3.57343 -0.00806 0.03434 -0.00862 -31.54344 410.08813 -1007.45543 0.00797 0.00000 0.00000 0.00000 + C 0.94108 4.42669 4.44309 -0.02129 0.00290 -0.00037 -618.55473 -654.21726 1482.46944 -0.00576 0.00000 0.00000 0.00000 + C 0.05499 1.75528 1.83273 -0.04652 0.03446 -0.05619 -1680.06763 485.80015 -1232.14779 -0.00446 0.00000 0.00000 0.00000 + C 0.89485 2.67479 2.71563 -0.02098 -0.02429 0.01376 -1709.12459 -607.01694 -429.08244 -0.00497 0.00000 0.00000 0.00000 + C 1.73890 -0.07288 1.72794 0.02208 0.04538 0.05172 -153.80333 -483.20747 15.93619 0.00259 0.00000 0.00000 0.00000 + C 2.66171 0.90670 2.67329 0.02433 -0.03239 -0.03000 -655.28193 -12.07873 999.06987 -0.01532 0.00000 0.00000 0.00000 + C 1.76581 1.74722 3.58562 0.02255 0.02151 -0.04283 99.17310 -192.35006 1028.72677 0.01363 0.00000 0.00000 0.00000 + C 2.58377 2.62845 4.42985 0.08866 0.00496 0.00863 -2170.03247 1312.85315 -1319.04782 0.00304 0.00000 0.00000 0.00000 + C 1.83637 1.81263 -0.01475 -0.05191 0.03036 0.05331 19.33643 807.51079 275.87547 0.00348 0.00000 0.00000 0.00000 + C 2.69888 2.71573 0.88353 0.01565 -0.03284 0.05411 2176.19972 915.78800 546.61673 -0.00232 0.00000 0.00000 0.00000 + C 1.72078 3.55533 1.84255 0.04503 0.03140 -0.07433 70.60516 920.36379 -379.67423 -0.00582 0.00000 0.00000 0.00000 + C 2.58837 4.55750 2.64653 0.07349 -0.09314 -0.00374 1130.38292 -1855.09275 268.42902 0.00336 0.00000 0.00000 0.00000 + C 3.66367 1.78454 1.80327 -0.06337 -0.00802 -0.03420 271.89487 413.39498 -128.37368 -0.00312 0.00000 0.00000 0.00000 + C 4.44290 2.66586 2.70370 0.01371 0.00153 -0.03682 1007.41905 -151.58830 -803.52112 0.01241 0.00000 0.00000 0.00000 + C 3.49632 -0.00175 -0.07887 -0.01386 0.02583 0.04688 539.67256 -491.82482 313.62009 -0.01471 0.00000 0.00000 0.00000 + C 4.50607 0.88235 0.83248 -0.08052 -0.04235 0.05812 1703.72431 -818.42267 368.55893 0.01000 0.00000 0.00000 0.00000 +16 +time= 774.000 (fs) Energy= -92.30751 (Hartree) Temperature= 1365.674 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00489 3.56708 3.56300 -0.00415 0.02792 0.00526 -64.61473 552.17138 -1042.95036 0.01061 0.00000 0.00000 0.00000 + C 0.93402 4.42027 4.45790 -0.02023 0.01761 -0.01622 -706.31725 -642.13637 1481.07643 -0.00454 0.00000 0.00000 0.00000 + C 0.03627 1.76156 1.81809 -0.04289 0.02290 -0.04607 -1872.15262 628.39214 -1464.32305 -0.00255 0.00000 0.00000 0.00000 + C 0.87689 2.66772 2.71191 -0.00897 -0.01505 0.00399 -1795.60203 -707.35749 -372.04137 -0.00852 0.00000 0.00000 0.00000 + C 1.73828 -0.07583 1.73024 0.01725 0.05137 0.05353 -62.24801 -295.48625 229.92021 0.00380 0.00000 0.00000 0.00000 + C 2.65617 0.90524 2.68204 0.02922 -0.02626 -0.03664 -554.41860 -145.89629 875.19609 -0.01636 0.00000 0.00000 0.00000 + C 1.76773 1.74619 3.59414 0.00865 0.01978 -0.05512 192.66197 -103.31004 851.77659 0.01427 0.00000 0.00000 0.00000 + C 2.56574 2.64179 4.41702 0.10109 -0.00291 0.01744 -1803.21152 1333.44206 -1283.22609 0.00055 0.00000 0.00000 0.00000 + C 1.83442 1.82196 -0.00978 -0.03295 0.01051 0.04850 -195.01786 933.13296 496.45711 0.00007 0.00000 0.00000 0.00000 + C 2.72129 2.72353 0.89123 -0.00391 -0.03286 0.04256 2241.15774 780.09861 770.48645 -0.00377 0.00000 0.00000 0.00000 + C 1.72335 3.56583 1.83568 0.05071 0.01052 -0.05726 257.05079 1050.27958 -686.83853 -0.00462 0.00000 0.00000 0.00000 + C 2.60271 4.53510 2.64906 0.05473 -0.06258 0.00254 1434.49515 -2240.10389 253.10651 0.00590 0.00000 0.00000 0.00000 + C 3.66378 1.78835 1.80057 -0.05688 -0.01414 -0.03061 10.15996 380.32016 -269.62201 -0.00367 0.00000 0.00000 0.00000 + C 4.45354 2.66441 2.69415 0.00365 -0.00079 -0.02612 1064.36294 -145.15442 -955.60985 0.01477 0.00000 0.00000 0.00000 + C 3.50114 -0.00560 -0.07380 -0.00681 0.02338 0.03725 482.62984 -384.95174 507.59230 -0.01612 0.00000 0.00000 0.00000 + C 4.51978 0.87242 0.83857 -0.08947 -0.03034 0.05686 1371.06424 -993.44040 608.99958 0.01019 0.00000 0.00000 0.00000 +16 +time= 775.000 (fs) Energy= -92.31159 (Hartree) Temperature= 1443.757 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00407 3.57375 3.55279 0.00055 0.01902 0.01941 -81.54289 667.83452 -1021.16118 0.01336 0.00000 0.00000 0.00000 + C 0.92612 4.41458 4.47204 -0.01903 0.03303 -0.03083 -789.70302 -569.08058 1414.03195 -0.00321 0.00000 0.00000 0.00000 + C 0.01578 1.76879 1.80154 -0.03680 0.00965 -0.03356 -2049.23526 723.30405 -1654.75817 -0.00184 0.00000 0.00000 0.00000 + C 0.85857 2.66003 2.70835 0.00310 -0.00462 -0.00711 -1832.45192 -769.32611 -355.53618 -0.01099 0.00000 0.00000 0.00000 + C 1.73837 -0.07666 1.73475 0.01382 0.05538 0.05209 9.31666 -82.86672 451.26810 0.00510 0.00000 0.00000 0.00000 + C 2.65184 0.90270 2.68928 0.03177 -0.01876 -0.04176 -433.35952 -254.21695 723.74594 -0.01658 0.00000 0.00000 0.00000 + C 1.77002 1.74598 3.60038 -0.00610 0.01488 -0.06353 228.68516 -21.26874 623.91585 0.01414 0.00000 0.00000 0.00000 + C 2.55189 2.65500 4.40491 0.10836 -0.00927 0.02564 -1384.99535 1321.63574 -1211.09536 -0.00246 0.00000 0.00000 0.00000 + C 1.83111 1.83173 -0.00281 -0.01341 -0.00974 0.04256 -330.98706 976.82643 696.98884 -0.00343 0.00000 0.00000 0.00000 + C 2.74354 2.72997 0.90070 -0.02406 -0.03008 0.02820 2225.23098 644.47057 946.47684 -0.00570 0.00000 0.00000 0.00000 + C 1.72802 3.57677 1.82644 0.05575 -0.01295 -0.03608 466.96541 1094.02692 -923.53863 -0.00249 0.00000 0.00000 0.00000 + C 2.61932 4.51011 2.65169 0.03339 -0.02853 0.00673 1661.03765 -2498.60386 263.61218 0.00893 0.00000 0.00000 0.00000 + C 3.66153 1.79157 1.79661 -0.04824 -0.02052 -0.02494 -224.76851 322.09499 -396.14885 -0.00401 0.00000 0.00000 0.00000 + C 4.46434 2.66293 2.68351 -0.00743 -0.00272 -0.01354 1079.68237 -148.17644 -1063.56852 0.01610 0.00000 0.00000 0.00000 + C 3.50569 -0.00848 -0.06718 0.00207 0.01817 0.02727 454.73683 -288.03110 661.64235 -0.01651 0.00000 0.00000 0.00000 + C 4.52980 0.86123 0.84701 -0.09445 -0.01414 0.04959 1001.38846 -1118.62272 844.12483 0.00959 0.00000 0.00000 0.00000 +16 +time= 776.000 (fs) Energy= -92.31113 (Hartree) Temperature= 1468.710 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00328 3.58122 3.54338 0.00597 0.00848 0.03264 -79.06692 746.76390 -940.95345 0.01615 0.00000 0.00000 0.00000 + C 0.91744 4.41025 4.48490 -0.01741 0.04789 -0.04356 -868.20436 -432.20502 1286.53546 -0.00182 0.00000 0.00000 0.00000 + C -0.00623 1.77643 1.78361 -0.02841 -0.00408 -0.01943 -2201.20129 763.52116 -1793.53912 -0.00223 0.00000 0.00000 0.00000 + C 0.84037 2.65215 2.70450 0.01440 0.00563 -0.01804 -1819.46806 -788.10763 -384.98357 -0.01266 0.00000 0.00000 0.00000 + C 1.73904 -0.07520 1.74141 0.01200 0.05736 0.04707 66.65289 146.39605 666.59903 0.00607 0.00000 0.00000 0.00000 + C 2.64882 0.89938 2.69479 0.03188 -0.01026 -0.04517 -301.83942 -331.45724 551.03298 -0.01616 0.00000 0.00000 0.00000 + C 1.77206 1.74638 3.60399 -0.02028 0.00825 -0.06775 203.63867 40.54495 361.23063 0.01343 0.00000 0.00000 0.00000 + C 2.54252 2.66784 4.39386 0.10991 -0.01437 0.03291 -936.81139 1283.62489 -1105.11048 -0.00561 0.00000 0.00000 0.00000 + C 1.82725 1.84110 0.00591 0.00465 -0.02820 0.03656 -386.23949 936.85071 872.89711 -0.00711 0.00000 0.00000 0.00000 + C 2.76480 2.73518 0.91133 -0.04393 -0.02514 0.01169 2125.95022 520.41470 1063.05235 -0.00774 0.00000 0.00000 0.00000 + C 1.73500 3.58718 1.81572 0.05988 -0.03707 -0.01247 697.64230 1040.81454 -1072.75840 0.00084 0.00000 0.00000 0.00000 + C 2.63732 4.48395 2.65461 0.01081 0.00642 0.00789 1799.28711 -2616.23588 291.40598 0.01221 0.00000 0.00000 0.00000 + C 3.65729 1.79394 1.79161 -0.03786 -0.02701 -0.01724 -424.02871 237.58304 -499.31191 -0.00415 0.00000 0.00000 0.00000 + C 4.47483 2.66134 2.67232 -0.01836 -0.00475 0.00027 1049.14723 -159.12406 -1119.57351 0.01645 0.00000 0.00000 0.00000 + C 3.51032 -0.01061 -0.05944 0.01192 0.01084 0.01757 463.46653 -212.59516 774.35447 -0.01581 0.00000 0.00000 0.00000 + C 4.53591 0.84947 0.85750 -0.09592 0.00490 0.03696 611.07468 -1176.78894 1049.12243 0.00813 0.00000 0.00000 0.00000 +16 +time= 777.000 (fs) Energy= -92.30618 (Hartree) Temperature= 1431.653 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00274 3.58904 3.53532 0.01174 -0.00271 0.04385 -54.17881 782.08621 -805.96753 0.01883 0.00000 0.00000 0.00000 + C 0.90804 4.40791 4.49597 -0.01505 0.06107 -0.05387 -939.99106 -233.93852 1106.48100 -0.00069 0.00000 0.00000 0.00000 + C -0.02942 1.78390 1.76487 -0.01786 -0.01709 -0.00443 -2318.46942 746.94455 -1873.83116 -0.00316 0.00000 0.00000 0.00000 + C 0.82277 2.64450 2.69991 0.02453 0.01459 -0.02758 -1759.71763 -764.53945 -459.55127 -0.01415 0.00000 0.00000 0.00000 + C 1.74020 -0.07136 1.75003 0.01152 0.05747 0.03854 116.47111 383.85098 861.23262 0.00642 0.00000 0.00000 0.00000 + C 2.64712 0.89565 2.69843 0.02965 -0.00137 -0.04671 -169.84025 -373.59435 364.29546 -0.01545 0.00000 0.00000 0.00000 + C 1.77326 1.74713 3.60480 -0.03243 0.00159 -0.06789 119.97306 74.94323 81.12823 0.01249 0.00000 0.00000 0.00000 + C 2.53770 2.68008 4.38417 0.10576 -0.01851 0.03864 -482.17535 1224.51406 -969.03279 -0.00841 0.00000 0.00000 0.00000 + C 1.82358 1.84930 0.01615 0.01960 -0.04338 0.03080 -366.80834 820.54209 1024.08522 -0.01092 0.00000 0.00000 0.00000 + C 2.78424 2.73935 0.92244 -0.06236 -0.01876 -0.00594 1944.51002 416.77013 1111.42583 -0.00956 0.00000 0.00000 0.00000 + C 1.74445 3.59606 1.80447 0.06233 -0.05976 0.01165 945.41680 887.81151 -1124.28911 0.00534 0.00000 0.00000 0.00000 + C 2.65576 4.45805 2.65785 -0.01181 0.03943 0.00634 1844.15975 -2589.39273 324.03525 0.01548 0.00000 0.00000 0.00000 + C 3.65148 1.79521 1.78591 -0.02630 -0.03314 -0.00802 -580.36841 126.20245 -570.54932 -0.00421 0.00000 0.00000 0.00000 + C 4.48456 2.65955 2.66113 -0.02789 -0.00708 0.01478 973.41502 -178.48026 -1118.43208 0.01631 0.00000 0.00000 0.00000 + C 3.51545 -0.01228 -0.05097 0.02189 0.00226 0.00859 512.93649 -167.49271 847.00700 -0.01427 0.00000 0.00000 0.00000 + C 4.53805 0.83790 0.86952 -0.09411 0.02465 0.02068 214.66703 -1156.22720 1201.96265 0.00594 0.00000 0.00000 0.00000 +16 +time= 778.000 (fs) Energy= -92.29823 (Hartree) Temperature= 1343.185 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00268 3.59675 3.52907 0.01723 -0.01350 0.05205 -5.43540 771.09285 -624.53148 0.02106 0.00000 0.00000 0.00000 + C 0.89802 4.40810 4.50481 -0.01188 0.07153 -0.06139 -1002.01652 18.74168 883.89520 0.00022 0.00000 0.00000 0.00000 + C -0.05334 1.79066 1.74595 -0.00564 -0.02835 0.01084 -2392.09573 676.46484 -1891.99557 -0.00469 0.00000 0.00000 0.00000 + C 0.80619 2.63746 2.69417 0.03331 0.02159 -0.03490 -1658.09239 -704.00920 -573.44581 -0.01535 0.00000 0.00000 0.00000 + C 1.74184 -0.06514 1.76023 0.01169 0.05586 0.02709 164.30060 621.63966 1020.70929 0.00606 0.00000 0.00000 0.00000 + C 2.64665 0.89186 2.70014 0.02557 0.00738 -0.04631 -47.03527 -379.06881 171.32166 -0.01445 0.00000 0.00000 0.00000 + C 1.77312 1.74795 3.60281 -0.04151 -0.00364 -0.06440 -13.90866 81.72362 -199.40961 0.01102 0.00000 0.00000 0.00000 + C 2.53725 2.69157 4.37607 0.09612 -0.02192 0.04221 -44.71361 1148.17951 -809.12386 -0.01023 0.00000 0.00000 0.00000 + C 1.82073 1.85572 0.02767 0.03060 -0.05454 0.02509 -285.57914 641.35802 1151.58384 -0.01460 0.00000 0.00000 0.00000 + C 2.80111 2.74274 0.93331 -0.07807 -0.01209 -0.02331 1686.89037 339.38805 1087.03344 -0.01071 0.00000 0.00000 0.00000 + C 1.75649 3.60247 1.79371 0.06173 -0.07875 0.03385 1203.32818 640.90880 -1075.97714 0.01021 0.00000 0.00000 0.00000 + C 2.67371 4.43379 2.66135 -0.03272 0.06772 0.00362 1795.55008 -2426.19211 350.38481 0.01857 0.00000 0.00000 0.00000 + C 3.64460 1.79510 1.77987 -0.01455 -0.03824 0.00209 -688.90966 -10.61233 -603.54908 -0.00426 0.00000 0.00000 0.00000 + C 4.49315 2.65748 2.65056 -0.03496 -0.00974 0.02913 858.32338 -207.55696 -1057.18034 0.01571 0.00000 0.00000 0.00000 + C 3.52149 -0.01386 -0.04214 0.03101 -0.00640 0.00058 603.63973 -157.94845 882.66375 -0.01214 0.00000 0.00000 0.00000 + C 4.53631 0.82736 0.88240 -0.08889 0.04263 0.00306 -174.24598 -1054.10919 1287.62088 0.00359 0.00000 0.00000 0.00000 +16 +time= 779.000 (fs) Energy= -92.28974 (Hartree) Temperature= 1230.656 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00334 3.60391 3.52498 0.02172 -0.02291 0.05646 66.06808 715.40776 -409.14470 0.02270 0.00000 0.00000 0.00000 + C 0.88751 4.41125 4.51111 -0.00762 0.07839 -0.06584 -1050.89516 314.58538 630.26872 0.00068 0.00000 0.00000 0.00000 + C -0.07749 1.79626 1.72748 0.00757 -0.03694 0.02562 -2415.16792 559.37365 -1846.98089 -0.00602 0.00000 0.00000 0.00000 + C 0.79099 2.63132 2.68700 0.04093 0.02624 -0.03936 -1520.11705 -614.61679 -717.57275 -0.01647 0.00000 0.00000 0.00000 + C 1.74397 -0.05661 1.77156 0.01188 0.05261 0.01365 212.88865 852.72775 1132.89412 0.00507 0.00000 0.00000 0.00000 + C 2.64724 0.88837 2.69994 0.02028 0.01543 -0.04376 58.92363 -348.44263 -19.96769 -0.01314 0.00000 0.00000 0.00000 + C 1.77126 1.74862 3.59816 -0.04710 -0.00661 -0.05792 -185.30005 66.79486 -465.47858 0.00917 0.00000 0.00000 0.00000 + C 2.54078 2.70214 4.36973 0.08163 -0.02475 0.04334 352.93193 1057.65392 -634.43996 -0.01099 0.00000 0.00000 0.00000 + C 1.81914 1.85988 0.04023 0.03731 -0.06141 0.01900 -158.80958 415.96860 1255.48147 -0.01798 0.00000 0.00000 0.00000 + C 2.81476 2.74564 0.94322 -0.09002 -0.00657 -0.03908 1364.34880 289.53851 990.84180 -0.01113 0.00000 0.00000 0.00000 + C 1.77107 3.60562 1.78436 0.05659 -0.09192 0.05178 1458.81316 315.44200 -935.83930 0.01473 0.00000 0.00000 0.00000 + C 2.69032 4.41233 2.66501 -0.05052 0.08961 0.00102 1660.51619 -2146.09974 365.53561 0.02123 0.00000 0.00000 0.00000 + C 3.63711 1.79341 1.77393 -0.00365 -0.04146 0.01223 -748.80236 -168.58440 -594.74076 -0.00423 0.00000 0.00000 0.00000 + C 4.50029 2.65500 2.64119 -0.03868 -0.01254 0.04259 714.04538 -247.71485 -936.57942 0.01455 0.00000 0.00000 0.00000 + C 3.52881 -0.01570 -0.03329 0.03827 -0.01402 -0.00644 732.08542 -184.28184 885.25475 -0.00960 0.00000 0.00000 0.00000 + C 4.53090 0.81858 0.89540 -0.07962 0.05636 -0.01348 -541.52912 -877.75219 1300.46758 0.00143 0.00000 0.00000 0.00000 +16 +time= 780.000 (fs) Energy= -92.28314 (Hartree) Temperature= 1127.860 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00491 3.61012 3.52323 0.02436 -0.03007 0.05660 156.13937 620.82344 -175.64165 0.02363 0.00000 0.00000 0.00000 + C 0.87669 4.41764 4.51469 -0.00232 0.08109 -0.06701 -1082.15161 638.80633 358.10349 0.00080 0.00000 0.00000 0.00000 + C -0.10133 1.80032 1.71007 0.02131 -0.04234 0.03943 -2383.61112 406.76996 -1741.00204 -0.00690 0.00000 0.00000 0.00000 + C 0.77749 2.62626 2.67820 0.04770 0.02856 -0.04065 -1350.63678 -505.98584 -880.24678 -0.01787 0.00000 0.00000 0.00000 + C 1.74659 -0.04591 1.78346 0.01126 0.04759 -0.00055 262.29134 1070.35781 1189.38443 0.00335 0.00000 0.00000 0.00000 + C 2.64867 0.88553 2.69794 0.01468 0.02228 -0.03897 143.04832 -284.50900 -200.85525 -0.01138 0.00000 0.00000 0.00000 + C 1.76747 1.74901 3.59111 -0.04930 -0.00704 -0.04935 -379.78301 39.57327 -704.88384 0.00724 0.00000 0.00000 0.00000 + C 2.54769 2.71170 4.36518 0.06337 -0.02694 0.04186 690.68593 955.45938 -455.21312 -0.01061 0.00000 0.00000 0.00000 + C 1.81909 1.86150 0.05357 0.03980 -0.06426 0.01197 -4.28275 162.17288 1334.07147 -0.02082 0.00000 0.00000 0.00000 + C 2.82468 2.74826 0.95151 -0.09718 -0.00353 -0.05195 992.44593 262.49854 829.29549 -0.01095 0.00000 0.00000 0.00000 + C 1.78800 3.60498 1.77714 0.04575 -0.09777 0.06365 1693.04106 -64.47738 -721.71326 0.01852 0.00000 0.00000 0.00000 + C 2.70484 4.39458 2.66870 -0.06416 0.10405 -0.00070 1451.91927 -1775.46668 369.80296 0.02324 0.00000 0.00000 0.00000 + C 3.62947 1.79001 1.76848 0.00534 -0.04191 0.02156 -763.62625 -339.87503 -544.13399 -0.00398 0.00000 0.00000 0.00000 + C 4.50583 2.65200 2.63359 -0.03857 -0.01493 0.05441 554.38549 -299.41823 -760.42856 0.01310 0.00000 0.00000 0.00000 + C 3.53772 -0.01812 -0.02470 0.04279 -0.01944 -0.01263 890.58504 -242.10444 858.66744 -0.00691 0.00000 0.00000 0.00000 + C 4.52219 0.81214 0.90785 -0.06564 0.06416 -0.02703 -870.45021 -644.62500 1244.79322 -0.00047 0.00000 0.00000 0.00000 +16 +time= 781.000 (fs) Energy= -92.27996 (Hartree) Temperature= 1062.158 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00748 3.61508 3.52381 0.02456 -0.03434 0.05227 257.05877 496.63823 58.19242 0.02375 0.00000 0.00000 0.00000 + C 0.86578 4.42738 4.51550 0.00411 0.07921 -0.06494 -1091.52200 974.21731 80.89696 0.00069 0.00000 0.00000 0.00000 + C -0.12428 1.80264 1.69429 0.03472 -0.04403 0.05163 -2295.30572 231.83006 -1578.14140 -0.00780 0.00000 0.00000 0.00000 + C 0.76595 2.62238 2.66771 0.05392 0.02879 -0.03879 -1153.20355 -387.79068 -1048.46685 -0.01930 0.00000 0.00000 0.00000 + C 1.74969 -0.03324 1.79533 0.00930 0.04057 -0.01448 309.06325 1267.25433 1186.95798 0.00114 0.00000 0.00000 0.00000 + C 2.65071 0.88361 2.69431 0.00936 0.02749 -0.03199 203.95287 -192.26888 -362.13229 -0.00906 0.00000 0.00000 0.00000 + C 1.76163 1.74912 3.58202 -0.04854 -0.00529 -0.03951 -583.39008 10.57382 -909.08052 0.00538 0.00000 0.00000 0.00000 + C 2.55722 2.72014 4.36235 0.04272 -0.02827 0.03795 952.91132 844.22268 -282.30206 -0.00899 0.00000 0.00000 0.00000 + C 1.82070 1.86046 0.06740 0.03853 -0.06333 0.00353 160.47781 -103.40249 1383.38102 -0.02282 0.00000 0.00000 0.00000 + C 2.83059 2.75074 0.95766 -0.09891 -0.00406 -0.06093 590.87491 248.02901 614.33665 -0.01035 0.00000 0.00000 0.00000 + C 1.80683 3.60029 1.77255 0.02875 -0.09577 0.06905 1882.42128 -468.56895 -458.71946 0.02109 0.00000 0.00000 0.00000 + C 2.71671 4.38113 2.67237 -0.07287 0.11077 -0.00098 1186.84053 -1345.12672 366.75195 0.02464 0.00000 0.00000 0.00000 + C 3.62206 1.78488 1.76393 0.01169 -0.03892 0.02935 -741.32727 -513.02952 -455.15761 -0.00355 0.00000 0.00000 0.00000 + C 4.50978 2.64839 2.62823 -0.03482 -0.01639 0.06384 395.11305 -361.02491 -535.64593 0.01148 0.00000 0.00000 0.00000 + C 3.54839 -0.02135 -0.01664 0.04371 -0.02214 -0.01811 1067.69147 -322.34402 806.27477 -0.00432 0.00000 0.00000 0.00000 + C 4.51078 0.80835 0.91918 -0.04673 0.06553 -0.03696 -1141.65666 -379.20927 1132.85437 -0.00198 0.00000 0.00000 0.00000 +16 +time= 782.000 (fs) Energy= -92.28027 (Hartree) Temperature= 1044.329 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01106 3.61863 3.52655 0.02207 -0.03561 0.04372 358.73631 354.69334 274.08323 0.02301 0.00000 0.00000 0.00000 + C 0.85503 4.44039 4.51362 0.01143 0.07248 -0.05957 -1074.39091 1301.75207 -187.83273 0.00013 0.00000 0.00000 0.00000 + C -0.14580 1.80314 1.68064 0.04698 -0.04218 0.06159 -2151.62137 49.85242 -1364.90373 -0.00821 0.00000 0.00000 0.00000 + C 0.75665 2.61969 2.65562 0.05959 0.02726 -0.03398 -930.12569 -268.72497 -1209.08765 -0.02104 0.00000 0.00000 0.00000 + C 1.75316 -0.01889 1.80659 0.00584 0.03156 -0.02723 347.65418 1435.05054 1126.83689 -0.00107 0.00000 0.00000 0.00000 + C 2.65314 0.88282 2.68937 0.00478 0.03082 -0.02302 242.79245 -78.54830 -494.64281 -0.00621 0.00000 0.00000 0.00000 + C 1.75379 1.74900 3.57129 -0.04548 -0.00190 -0.02922 -783.94816 -11.27191 -1072.67280 0.00376 0.00000 0.00000 0.00000 + C 2.56851 2.72741 4.36110 0.02118 -0.02880 0.03207 1129.65746 727.39830 -125.64984 -0.00627 0.00000 0.00000 0.00000 + C 1.82390 1.85681 0.08138 0.03395 -0.05912 -0.00661 319.89592 -365.19940 1397.74281 -0.02368 0.00000 0.00000 0.00000 + C 2.83241 2.75305 0.96128 -0.09483 -0.00865 -0.06542 182.07158 231.30663 362.16404 -0.00945 0.00000 0.00000 0.00000 + C 1.82684 3.59164 1.77082 0.00655 -0.08643 0.06875 2001.40028 -864.48278 -173.47703 0.02249 0.00000 0.00000 0.00000 + C 2.72556 4.37225 2.67600 -0.07623 0.11003 0.00039 885.66324 -887.11742 362.43933 0.02503 0.00000 0.00000 0.00000 + C 3.61513 1.77815 1.76059 0.01513 -0.03216 0.03507 -692.85762 -673.89726 -334.06237 -0.00323 0.00000 0.00000 0.00000 + C 4.51230 2.64411 2.62551 -0.02782 -0.01638 0.07040 251.27525 -428.74864 -271.92848 0.00972 0.00000 0.00000 0.00000 + C 3.56088 -0.02549 -0.00933 0.04067 -0.02186 -0.02289 1248.55010 -413.82561 731.17293 -0.00190 0.00000 0.00000 0.00000 + C 4.49743 0.80726 0.92897 -0.02382 0.06095 -0.04342 -1334.75301 -108.23699 979.81820 -0.00310 0.00000 0.00000 0.00000 +16 +time= 783.000 (fs) Energy= -92.28285 (Hartree) Temperature= 1066.214 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01556 3.62070 3.53109 0.01712 -0.03402 0.03159 450.00139 207.47742 454.68760 0.02136 0.00000 0.00000 0.00000 + C 0.84476 4.45641 4.50928 0.01930 0.06087 -0.05107 -1027.15439 1601.42499 -434.28347 -0.00071 0.00000 0.00000 0.00000 + C -0.16537 1.80190 1.66954 0.05744 -0.03720 0.06896 -1957.36706 -124.52695 -1110.42432 -0.00798 0.00000 0.00000 0.00000 + C 0.74981 2.61813 2.64212 0.06462 0.02443 -0.02658 -683.74697 -156.03093 -1349.72788 -0.02283 0.00000 0.00000 0.00000 + C 1.75688 -0.00323 1.81673 0.00104 0.02067 -0.03830 371.80854 1565.53066 1014.07201 -0.00287 0.00000 0.00000 0.00000 + C 2.65576 0.88331 2.68347 0.00115 0.03218 -0.01244 262.57413 48.86925 -589.97847 -0.00274 0.00000 0.00000 0.00000 + C 1.74407 1.74881 3.55935 -0.04061 0.00249 -0.01905 -971.98785 -19.11837 -1193.65741 0.00219 0.00000 0.00000 0.00000 + C 2.58068 2.73350 4.36117 0.00010 -0.02838 0.02489 1217.22379 608.31083 6.78091 -0.00312 0.00000 0.00000 0.00000 + C 1.82850 1.85072 0.09508 0.02672 -0.05200 -0.01833 460.26457 -609.61497 1370.24516 -0.02342 0.00000 0.00000 0.00000 + C 2.83031 2.75501 0.96219 -0.08511 -0.01697 -0.06535 -210.00816 195.52498 91.50286 -0.00820 0.00000 0.00000 0.00000 + C 1.84713 3.57943 1.77192 -0.01920 -0.07102 0.06435 2028.48331 -1221.84662 110.62460 0.02283 0.00000 0.00000 0.00000 + C 2.73127 4.36793 2.67963 -0.07451 0.10265 0.00320 570.48879 -432.19357 363.90157 0.02424 0.00000 0.00000 0.00000 + C 3.60883 1.77008 1.75870 0.01576 -0.02190 0.03850 -630.31866 -806.87257 -189.22536 -0.00322 0.00000 0.00000 0.00000 + C 4.51366 2.63914 2.62570 -0.01847 -0.01474 0.07360 136.24912 -496.48607 18.98825 0.00793 0.00000 0.00000 0.00000 + C 3.57505 -0.03053 -0.00296 0.03366 -0.01889 -0.02673 1416.71166 -504.20802 636.34964 0.00032 0.00000 0.00000 0.00000 + C 4.48310 0.80870 0.93698 0.00113 0.05170 -0.04729 -1433.22222 143.75994 800.14432 -0.00377 0.00000 0.00000 0.00000 +16 +time= 784.000 (fs) Energy= -92.28575 (Hartree) Temperature= 1105.554 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02077 3.62137 3.53695 0.01037 -0.03000 0.01691 520.76429 66.85999 585.29341 0.01895 0.00000 0.00000 0.00000 + C 0.83529 4.47494 4.50282 0.02713 0.04486 -0.03995 -947.39425 1853.13694 -645.43835 -0.00169 0.00000 0.00000 0.00000 + C -0.18257 1.79911 1.66128 0.06564 -0.02944 0.07359 -1719.90255 -278.31238 -825.28672 -0.00723 0.00000 0.00000 0.00000 + C 0.74565 2.61758 2.62753 0.06856 0.02076 -0.01710 -416.62623 -55.00570 -1459.59873 -0.02415 0.00000 0.00000 0.00000 + C 1.76064 0.01328 1.82529 -0.00457 0.00847 -0.04725 376.06293 1651.02558 855.73199 -0.00416 0.00000 0.00000 0.00000 + C 2.65844 0.88513 2.67705 -0.00171 0.03158 -0.00096 267.28101 181.94204 -641.39389 0.00118 0.00000 0.00000 0.00000 + C 1.73267 1.74873 3.54663 -0.03431 0.00723 -0.00943 -1139.93629 -8.80339 -1272.39081 0.00047 0.00000 0.00000 0.00000 + C 2.59286 2.73841 4.36226 -0.01913 -0.02719 0.01720 1217.62130 491.01721 109.69072 -0.00011 0.00000 0.00000 0.00000 + C 1.83421 1.84247 0.10802 0.01769 -0.04244 -0.03124 570.72497 -824.56420 1294.47738 -0.02222 0.00000 0.00000 0.00000 + C 2.82469 2.75626 0.96041 -0.07050 -0.02809 -0.06104 -561.94963 125.38039 -178.65960 -0.00641 0.00000 0.00000 0.00000 + C 1.86662 3.56427 1.77569 -0.04593 -0.05115 0.05745 1949.05330 -1515.42997 376.68025 0.02202 0.00000 0.00000 0.00000 + C 2.73389 4.36786 2.68341 -0.06836 0.08981 0.00682 262.38016 -7.73374 377.14133 0.02217 0.00000 0.00000 0.00000 + C 3.60317 1.76110 1.75840 0.01433 -0.00892 0.03961 -565.20640 -897.39308 -30.00999 -0.00342 0.00000 0.00000 0.00000 + C 4.51426 2.63357 2.62894 -0.00796 -0.01153 0.07308 59.84794 -557.41514 323.28768 0.00596 0.00000 0.00000 0.00000 + C 3.59060 -0.03635 0.00229 0.02311 -0.01368 -0.02920 1555.85968 -582.27113 525.82900 0.00249 0.00000 0.00000 0.00000 + C 4.46881 0.81228 0.94302 0.02584 0.03939 -0.04954 -1428.58023 357.56656 604.64633 -0.00386 0.00000 0.00000 0.00000 +16 +time= 785.000 (fs) Energy= -92.28718 (Hartree) Temperature= 1136.413 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02641 3.62080 3.54350 0.00272 -0.02425 0.00098 563.57724 -57.08309 655.48060 0.01573 0.00000 0.00000 0.00000 + C 0.82693 4.49533 4.49472 0.03413 0.02524 -0.02679 -835.26440 2038.70410 -810.34367 -0.00250 0.00000 0.00000 0.00000 + C -0.19705 1.79511 1.65608 0.07142 -0.01945 0.07521 -1448.55891 -399.95750 -520.75709 -0.00623 0.00000 0.00000 0.00000 + C 0.74432 2.61789 2.61223 0.07083 0.01664 -0.00622 -133.20497 30.93180 -1530.00894 -0.02453 0.00000 0.00000 0.00000 + C 1.76421 0.03014 1.83190 -0.01034 -0.00425 -0.05378 357.10755 1686.11607 660.63260 -0.00484 0.00000 0.00000 0.00000 + C 2.66104 0.88825 2.67060 -0.00413 0.02907 0.01069 260.17543 312.59398 -645.08326 0.00542 0.00000 0.00000 0.00000 + C 1.71986 1.74894 3.53352 -0.02668 0.01177 -0.00060 -1281.84048 21.16762 -1311.12184 -0.00152 0.00000 0.00000 0.00000 + C 2.60425 2.74219 4.36407 -0.03551 -0.02533 0.00966 1138.47178 378.70460 181.06091 0.00255 0.00000 0.00000 0.00000 + C 1.84065 1.83247 0.11968 0.00760 -0.03104 -0.04459 643.79750 -999.94470 1165.58920 -0.02071 0.00000 0.00000 0.00000 + C 2.81616 2.75636 0.95610 -0.05231 -0.04039 -0.05315 -853.47313 9.33186 -430.77787 -0.00390 0.00000 0.00000 0.00000 + C 1.88421 3.54700 1.78183 -0.07110 -0.02876 0.04940 1759.10997 -1726.82183 614.47506 0.01982 0.00000 0.00000 0.00000 + C 2.73369 4.37149 2.68746 -0.05877 0.07281 0.01046 -20.31157 363.67245 405.60618 0.01923 0.00000 0.00000 0.00000 + C 3.59811 1.75176 1.75974 0.01171 0.00561 0.03857 -506.00864 -934.19361 134.03716 -0.00381 0.00000 0.00000 0.00000 + C 4.51453 2.62752 2.63519 0.00268 -0.00709 0.06872 26.88325 -604.99397 625.71424 0.00406 0.00000 0.00000 0.00000 + C 3.60712 -0.04274 0.00635 0.00988 -0.00698 -0.02964 1651.34370 -638.74503 405.38732 0.00436 0.00000 0.00000 0.00000 + C 4.45559 0.81748 0.94702 0.04796 0.02567 -0.05060 -1321.80431 520.51727 400.10940 -0.00314 0.00000 0.00000 0.00000 +16 +time= 786.000 (fs) Energy= -92.28606 (Hartree) Temperature= 1139.291 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03216 3.61923 3.55010 -0.00492 -0.01751 -0.01491 574.79057 -157.16313 659.94660 0.01181 0.00000 0.00000 0.00000 + C 0.81999 4.51676 4.48551 0.03959 0.00307 -0.01265 -694.16287 2143.25496 -920.68301 -0.00309 0.00000 0.00000 0.00000 + C -0.20859 1.79031 1.65398 0.07483 -0.00779 0.07373 -1153.29957 -480.20073 -209.36644 -0.00494 0.00000 0.00000 0.00000 + C 0.74591 2.61889 2.59667 0.07079 0.01255 0.00554 159.63541 99.93196 -1555.29799 -0.02399 0.00000 0.00000 0.00000 + C 1.76735 0.04683 1.83628 -0.01545 -0.01655 -0.05771 314.32559 1668.72733 438.72847 -0.00488 0.00000 0.00000 0.00000 + C 2.66347 0.89258 2.66460 -0.00659 0.02489 0.02159 243.09077 432.96947 -600.46885 0.00985 0.00000 0.00000 0.00000 + C 1.70593 1.74964 3.52039 -0.01772 0.01570 0.00742 -1392.15294 70.03758 -1313.17325 -0.00361 0.00000 0.00000 0.00000 + C 2.61416 2.74493 4.36629 -0.04847 -0.02311 0.00300 991.62819 274.16912 221.44639 0.00447 0.00000 0.00000 0.00000 + C 1.84740 1.82119 0.12950 -0.00278 -0.01833 -0.05751 675.19401 -1128.10605 981.66288 -0.01920 0.00000 0.00000 0.00000 + C 2.80546 2.75478 0.94960 -0.03236 -0.05191 -0.04232 -1069.76440 -157.47550 -650.07964 -0.00056 0.00000 0.00000 0.00000 + C 1.89886 3.52855 1.79003 -0.09226 -0.00586 0.04061 1465.10673 -1845.53106 819.16769 0.01624 0.00000 0.00000 0.00000 + C 2.73105 4.37814 2.69196 -0.04697 0.05297 0.01345 -263.33932 664.90297 449.30056 0.01587 0.00000 0.00000 0.00000 + C 3.59354 1.74265 1.76268 0.00901 0.02014 0.03556 -457.61891 -910.81805 293.94639 -0.00443 0.00000 0.00000 0.00000 + C 4.51490 2.62118 2.64430 0.01244 -0.00194 0.06064 37.93905 -634.10732 910.26775 0.00235 0.00000 0.00000 0.00000 + C 3.62404 -0.04941 0.00918 -0.00493 0.00052 -0.02757 1692.17760 -667.41888 283.27174 0.00573 0.00000 0.00000 0.00000 + C 4.44436 0.82375 0.94894 0.06578 0.01191 -0.05057 -1123.54993 626.82731 191.33073 -0.00162 0.00000 0.00000 0.00000 +16 +time= 787.000 (fs) Energy= -92.28235 (Hartree) Temperature= 1106.822 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03770 3.61694 3.55609 -0.01180 -0.01047 -0.02944 554.46848 -229.24645 598.74876 0.00762 0.00000 0.00000 0.00000 + C 0.81469 4.53832 4.47579 0.04303 -0.02029 0.00153 -530.46101 2156.28988 -972.54460 -0.00343 0.00000 0.00000 0.00000 + C -0.21703 5.34519 5.21494 0.07603 0.00483 0.06915 -843.92777 -512.09592 95.89956 -0.00319 0.00000 0.00000 0.00000 + C 0.75044 2.62041 2.58135 0.06776 0.00894 0.01765 452.32174 152.14791 -1531.96039 -0.02266 0.00000 0.00000 0.00000 + C 1.76986 0.06283 1.83829 -0.01926 -0.02764 -0.05895 250.44969 1600.61575 200.58194 -0.00451 0.00000 0.00000 0.00000 + C 2.66563 0.89795 2.65949 -0.00946 0.01919 0.03090 215.84461 536.21175 -510.75964 0.01403 0.00000 0.00000 0.00000 + C 1.69128 1.75099 3.50757 -0.00731 0.01868 0.01459 -1465.42309 135.27052 -1282.06942 -0.00538 0.00000 0.00000 0.00000 + C 2.62207 2.74672 4.36863 -0.05774 -0.02067 -0.00232 791.24422 178.95426 234.27693 0.00510 0.00000 0.00000 0.00000 + C 1.85403 1.80915 0.13694 -0.01278 -0.00499 -0.06913 663.68148 -1203.55991 744.31930 -0.01769 0.00000 0.00000 0.00000 + C 2.79342 2.75106 0.94135 -0.01254 -0.06077 -0.02907 -1203.57412 -371.76142 -824.59169 0.00318 0.00000 0.00000 0.00000 + C 1.90970 3.50985 1.79990 -0.10753 0.01585 0.03078 1083.67241 -1869.42752 987.50893 0.01200 0.00000 0.00000 0.00000 + C 2.72648 4.38698 2.69701 -0.03405 0.03162 0.01530 -457.53164 884.21891 505.35355 0.01199 0.00000 0.00000 0.00000 + C 3.58933 1.73438 1.76709 0.00733 0.03330 0.03074 -420.38161 -827.23731 441.39929 -0.00497 0.00000 0.00000 0.00000 + C 4.51580 2.61476 2.65591 0.02059 0.00336 0.04908 89.37349 -641.80243 1161.43768 0.00070 0.00000 0.00000 0.00000 + C 3.64076 -0.05606 0.01088 -0.02022 0.00825 -0.02298 1671.81138 -664.96104 169.71034 0.00681 0.00000 0.00000 0.00000 + C 4.43584 0.83051 0.94876 0.07810 -0.00073 -0.04917 -851.56826 676.38302 -17.31053 0.00039 0.00000 0.00000 0.00000 +16 +time= 788.000 (fs) Energy= -92.27675 (Hartree) Temperature= 1043.859 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04276 3.61422 3.56086 -0.01752 -0.00388 -0.04151 505.64650 -272.15689 477.35852 0.00342 0.00000 0.00000 0.00000 + C 0.81116 4.55905 4.46613 0.04413 -0.04347 0.01469 -352.59205 2072.81291 -965.88143 -0.00301 0.00000 0.00000 0.00000 + C -0.22232 5.34027 5.21876 0.07523 0.01752 0.06172 -529.63964 -491.74246 382.14210 -0.00146 0.00000 0.00000 0.00000 + C 0.75776 2.62231 2.56677 0.06126 0.00601 0.02950 732.43873 189.51068 -1458.64641 -0.02040 0.00000 0.00000 0.00000 + C 1.77157 0.07770 1.83786 -0.02128 -0.03698 -0.05748 170.77531 1486.75134 -42.78773 -0.00414 0.00000 0.00000 0.00000 + C 2.66739 0.90411 2.65566 -0.01301 0.01228 0.03788 176.69863 615.96981 -382.65465 0.01764 0.00000 0.00000 0.00000 + C 1.67632 1.75312 3.49535 0.00448 0.02043 0.02105 -1495.67118 212.88232 -1221.41463 -0.00681 0.00000 0.00000 0.00000 + C 2.62760 2.74766 4.37088 -0.06326 -0.01818 -0.00600 552.48976 93.87901 225.01505 0.00445 0.00000 0.00000 0.00000 + C 1.86014 1.79692 0.14153 -0.02180 0.00849 -0.07847 610.80427 -1223.79048 458.86489 -0.01626 0.00000 0.00000 0.00000 + C 2.78087 2.74484 0.93191 0.00538 -0.06545 -0.01398 -1255.45761 -622.62581 -944.45063 0.00665 0.00000 0.00000 0.00000 + C 1.91609 3.49182 1.81105 -0.11567 0.03494 0.01916 639.05582 -1803.48420 1115.11711 0.00777 0.00000 0.00000 0.00000 + C 2.72050 4.39714 2.70270 -0.02104 0.01007 0.01565 -598.35854 1015.36759 568.97890 0.00775 0.00000 0.00000 0.00000 + C 3.58543 1.72749 1.77278 0.00738 0.04381 0.02431 -390.10668 -689.15848 568.82820 -0.00498 0.00000 0.00000 0.00000 + C 4.51754 2.60848 2.66956 0.02658 0.00847 0.03452 174.46242 -627.53164 1364.71561 -0.00090 0.00000 0.00000 0.00000 + C 3.65664 -0.06237 0.01163 -0.03497 0.01574 -0.01614 1588.15165 -630.44853 75.06478 0.00780 0.00000 0.00000 0.00000 + C 4.43055 0.83725 0.94656 0.08438 -0.01145 -0.04600 -528.69738 673.76483 -220.24967 0.00247 0.00000 0.00000 0.00000 +16 +time= 789.000 (fs) Energy= -92.27043 (Hartree) Temperature= 963.475 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04709 3.61134 3.56392 -0.02200 0.00177 -0.05024 433.13769 -287.76854 306.02138 -0.00076 0.00000 0.00000 0.00000 + C 0.80946 4.57799 4.45708 0.04296 -0.06533 0.02602 -170.19070 1893.50883 -904.86400 -0.00202 0.00000 0.00000 0.00000 + C -0.22451 5.33608 5.22514 0.07272 0.02926 0.05201 -218.65661 -418.87175 637.62084 0.00006 0.00000 0.00000 0.00000 + C 0.76762 2.62445 2.55340 0.05096 0.00401 0.04070 985.63649 214.79617 -1336.39331 -0.01713 0.00000 0.00000 0.00000 + C 1.77239 0.09104 1.83506 -0.02135 -0.04431 -0.05350 82.70288 1334.26886 -280.16932 -0.00409 0.00000 0.00000 0.00000 + C 2.66862 0.91078 2.65341 -0.01714 0.00463 0.04200 122.83221 667.18494 -225.77911 0.02072 0.00000 0.00000 0.00000 + C 1.66155 1.75610 3.48401 0.01747 0.02078 0.02692 -1477.20736 297.76744 -1134.08676 -0.00799 0.00000 0.00000 0.00000 + C 2.63051 2.74785 4.37289 -0.06529 -0.01574 -0.00797 290.86161 19.13819 200.50331 0.00276 0.00000 0.00000 0.00000 + C 1.86535 1.78503 0.14288 -0.02943 0.02137 -0.08461 520.61443 -1188.25514 134.71354 -0.01467 0.00000 0.00000 0.00000 + C 2.76854 2.73591 0.92189 0.02020 -0.06516 0.00230 -1233.28121 -892.81803 -1001.95670 0.00939 0.00000 0.00000 0.00000 + C 1.91769 3.47523 1.82300 -0.11625 0.05093 0.00533 160.74165 -1658.60575 1194.63297 0.00363 0.00000 0.00000 0.00000 + C 2.71364 4.40771 2.70904 -0.00872 -0.01045 0.01441 -685.40402 1057.41568 633.96691 0.00360 0.00000 0.00000 0.00000 + C 3.58184 1.72241 1.77948 0.00959 0.05078 0.01663 -359.64981 -507.58386 669.61659 -0.00438 0.00000 0.00000 0.00000 + C 4.52039 2.60256 2.68464 0.03006 0.01324 0.01764 284.28295 -592.08846 1507.71843 -0.00239 0.00000 0.00000 0.00000 + C 3.67107 -0.06801 0.01171 -0.04821 0.02253 -0.00775 1443.48455 -564.93169 8.60282 0.00872 0.00000 0.00000 0.00000 + C 4.42876 0.84352 0.94246 0.08459 -0.01972 -0.04065 -179.90475 626.84310 -410.14758 0.00455 0.00000 0.00000 0.00000 +16 +time= 790.000 (fs) Energy= -92.26449 (Hartree) Temperature= 881.110 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05051 3.60854 3.56491 -0.02527 0.00605 -0.05514 342.14110 -280.08081 98.49492 -0.00470 0.00000 0.00000 0.00000 + C 0.80953 4.59422 4.44911 0.03980 -0.08467 0.03486 7.37481 1623.77198 -797.09765 -0.00082 0.00000 0.00000 0.00000 + C -0.22369 5.33311 5.23367 0.06880 0.03901 0.04081 81.95422 -297.54057 852.87011 0.00111 0.00000 0.00000 0.00000 + C 0.77958 2.62677 2.54173 0.03682 0.00286 0.05103 1196.30905 231.72459 -1167.92532 -0.01302 0.00000 0.00000 0.00000 + C 1.77234 0.10256 1.83005 -0.01961 -0.04957 -0.04729 -5.62400 1151.43602 -501.17497 -0.00439 0.00000 0.00000 0.00000 + C 2.66914 0.91764 2.65289 -0.02150 -0.00324 0.04286 51.93436 686.68226 -51.92705 0.02322 0.00000 0.00000 0.00000 + C 1.64750 1.75994 3.47378 0.03127 0.01979 0.03230 -1405.00759 384.05621 -1022.60393 -0.00880 0.00000 0.00000 0.00000 + C 2.63072 2.74740 4.37456 -0.06408 -0.01339 -0.00843 20.87327 -45.57796 167.75752 0.00050 0.00000 0.00000 0.00000 + C 1.86934 1.77404 0.14073 -0.03539 0.03280 -0.08675 398.89457 -1099.51825 -214.90984 -0.01285 0.00000 0.00000 0.00000 + C 2.75704 2.72429 0.91197 0.03152 -0.05983 0.01858 -1149.81028 -1161.86888 -992.26207 0.01107 0.00000 0.00000 0.00000 + C 1.91449 3.46076 1.83517 -0.10947 0.06352 -0.01066 -319.93129 -1447.66284 1216.86957 -0.00028 0.00000 0.00000 0.00000 + C 2.70643 4.41786 2.71598 0.00244 -0.02893 0.01140 -721.50388 1014.57952 693.73360 -0.00012 0.00000 0.00000 0.00000 + C 3.57864 1.71944 1.78686 0.01367 0.05389 0.00827 -320.04858 -297.27864 738.58755 -0.00321 0.00000 0.00000 0.00000 + C 4.52447 2.59719 2.70044 0.03071 0.01779 -0.00056 408.51549 -536.98063 1580.86147 -0.00359 0.00000 0.00000 0.00000 + C 3.68351 -0.07273 0.01148 -0.05923 0.02822 0.00127 1244.12953 -471.41853 -23.25155 0.00948 0.00000 0.00000 0.00000 + C 4.43045 0.84898 0.93668 0.07930 -0.02545 -0.03300 169.79921 545.67653 -578.02236 0.00641 0.00000 0.00000 0.00000 +16 +time= 791.000 (fs) Energy= -92.25983 (Hartree) Temperature= 810.289 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05289 3.60599 3.56361 -0.02757 0.00877 -0.05600 237.72153 -254.75985 -129.37237 -0.00819 0.00000 0.00000 0.00000 + C 0.81125 4.60696 4.44258 0.03509 -0.10024 0.04086 171.98402 1274.00177 -652.86148 0.00030 0.00000 0.00000 0.00000 + C -0.22002 1.77175 1.68388 0.06378 0.04588 0.02892 366.46208 -135.94992 1021.70339 0.00139 0.00000 0.00000 0.00000 + C 0.79307 2.62921 2.53216 0.01913 0.00243 0.06026 1348.59268 243.84109 -956.82141 -0.00848 0.00000 0.00000 0.00000 + C 1.77147 0.11202 1.82308 -0.01646 -0.05287 -0.03933 -86.65473 946.80625 -696.58026 -0.00493 0.00000 0.00000 0.00000 + C 2.66877 0.92438 2.65414 -0.02546 -0.01063 0.04035 -36.89816 673.57820 125.38251 0.02500 0.00000 0.00000 0.00000 + C 1.63474 1.76460 3.46490 0.04544 0.01753 0.03726 -1275.66460 466.17088 -888.94625 -0.00902 0.00000 0.00000 0.00000 + C 2.62828 2.74639 4.37589 -0.05999 -0.01122 -0.00765 -244.02523 -100.65336 133.02550 -0.00186 0.00000 0.00000 0.00000 + C 1.87186 1.76440 0.13499 -0.03948 0.04200 -0.08412 252.62530 -963.59677 -573.46025 -0.01061 0.00000 0.00000 0.00000 + C 2.74684 2.71020 0.90281 0.03935 -0.05015 0.03358 -1019.42239 -1408.94642 -915.30866 0.01142 0.00000 0.00000 0.00000 + C 1.90677 3.44891 1.84690 -0.09567 0.07303 -0.02843 -772.45714 -1184.75240 1172.90499 -0.00321 0.00000 0.00000 0.00000 + C 2.69931 4.42681 2.72339 0.01225 -0.04460 0.00659 -711.37366 895.27503 740.97137 -0.00339 0.00000 0.00000 0.00000 + C 3.57600 1.71870 1.79459 0.01905 0.05312 -0.00004 -263.47353 -74.18384 772.89148 -0.00161 0.00000 0.00000 0.00000 + C 4.52983 2.59256 2.71623 0.02850 0.02234 -0.01912 535.52903 -463.13618 1578.68579 -0.00445 0.00000 0.00000 0.00000 + C 3.69351 -0.07627 0.01130 -0.06757 0.03243 0.00982 999.31189 -354.43890 -17.87444 0.00998 0.00000 0.00000 0.00000 + C 4.43543 0.85338 0.92954 0.06925 -0.02881 -0.02326 497.74292 440.74442 -714.33992 0.00767 0.00000 0.00000 0.00000 +16 +time= 792.000 (fs) Energy= -92.25695 (Hartree) Temperature= 760.204 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05412 3.60381 3.56001 -0.02918 0.00988 -0.05281 123.83839 -218.24925 -360.83904 -0.01115 0.00000 0.00000 0.00000 + C 0.81442 4.61556 4.43774 0.02934 -0.11115 0.04372 317.16740 859.82431 -483.84816 0.00100 0.00000 0.00000 0.00000 + C -0.21372 1.77229 1.69530 0.05787 0.04930 0.01721 630.25727 54.00450 1141.36008 0.00100 0.00000 0.00000 0.00000 + C 0.80734 2.63175 2.52508 -0.00150 0.00248 0.06814 1427.79129 254.13181 -707.57617 -0.00370 0.00000 0.00000 0.00000 + C 1.76993 0.11931 1.81449 -0.01234 -0.05454 -0.03013 -154.60431 728.47070 -859.10138 -0.00564 0.00000 0.00000 0.00000 + C 2.66735 0.93068 2.65706 -0.02828 -0.01683 0.03459 -142.07450 629.90121 292.29024 0.02600 0.00000 0.00000 0.00000 + C 1.62387 1.76999 3.45755 0.05940 0.01419 0.04196 -1087.68963 538.89468 -734.81773 -0.00881 0.00000 0.00000 0.00000 + C 2.62336 2.74492 4.37691 -0.05351 -0.00930 -0.00597 -491.95611 -146.79240 101.46197 -0.00402 0.00000 0.00000 0.00000 + C 1.87276 1.75651 0.12578 -0.04153 0.04820 -0.07637 89.49266 -789.69437 -921.16280 -0.00755 0.00000 0.00000 0.00000 + C 2.73828 2.69404 0.89505 0.04406 -0.03708 0.04599 -856.63119 -1616.03047 -776.40531 0.01049 0.00000 0.00000 0.00000 + C 1.89509 3.44008 1.85745 -0.07604 0.07995 -0.04701 -1167.93220 -882.55616 1055.43968 -0.00506 0.00000 0.00000 0.00000 + C 2.69271 4.43392 2.73107 0.02059 -0.05686 0.00009 -660.64404 711.14501 768.31327 -0.00624 0.00000 0.00000 0.00000 + C 3.57416 1.72016 1.80232 0.02474 0.04888 -0.00755 -184.62905 145.68829 772.80255 0.00024 0.00000 0.00000 0.00000 + C 4.53636 2.58886 2.73123 0.02323 0.02726 -0.03709 653.44707 -370.52473 1499.69956 -0.00508 0.00000 0.00000 0.00000 + C 3.70071 -0.07847 0.01153 -0.07309 0.03483 0.01707 720.02690 -220.09272 22.82481 0.01022 0.00000 0.00000 0.00000 + C 4.44327 0.85660 0.92143 0.05557 -0.03003 -0.01187 784.14003 321.87960 -810.44157 0.00830 0.00000 0.00000 0.00000 +16 +time= 793.000 (fs) Energy= -92.25608 (Hartree) Temperature= 735.470 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05416 3.60204 3.55421 -0.03021 0.00942 -0.04585 3.37692 -177.18861 -579.17612 -0.01347 0.00000 0.00000 0.00000 + C 0.81881 4.61957 4.43471 0.02306 -0.11662 0.04327 438.64701 400.47664 -303.09192 0.00097 0.00000 0.00000 0.00000 + C -0.20503 1.77487 1.70742 0.05128 0.04875 0.00632 869.68902 258.03747 1212.50599 0.00024 0.00000 0.00000 0.00000 + C 0.82156 2.63440 2.52082 -0.02378 0.00284 0.07438 1421.75099 264.61000 -425.85492 0.00109 0.00000 0.00000 0.00000 + C 1.76787 0.12434 1.80466 -0.00783 -0.05491 -0.02014 -205.43531 503.17999 -983.66277 -0.00635 0.00000 0.00000 0.00000 + C 2.66476 0.93628 2.66142 -0.02926 -0.02128 0.02595 -258.83207 560.53177 435.32513 0.02621 0.00000 0.00000 0.00000 + C 1.61545 1.77597 3.45193 0.07241 0.00992 0.04644 -841.93157 597.76891 -561.31012 -0.00843 0.00000 0.00000 0.00000 + C 2.61623 2.74307 4.37768 -0.04482 -0.00765 -0.00374 -713.03636 -185.03286 76.79723 -0.00588 0.00000 0.00000 0.00000 + C 1.87194 1.75060 0.11341 -0.04142 0.05078 -0.06338 -82.04662 -590.20450 -1236.92683 -0.00341 0.00000 0.00000 0.00000 + C 2.73153 2.67635 0.88919 0.04609 -0.02173 0.05465 -674.29962 -1769.11904 -586.25335 0.00842 0.00000 0.00000 0.00000 + C 1.88027 3.43457 1.86606 -0.05208 0.08463 -0.06512 -1482.13085 -551.79173 861.08350 -0.00598 0.00000 0.00000 0.00000 + C 2.68695 4.43868 2.73876 0.02745 -0.06531 -0.00793 -575.35711 476.26276 768.71031 -0.00854 0.00000 0.00000 0.00000 + C 3.57333 1.72364 1.80974 0.02989 0.04170 -0.01352 -82.15625 348.02323 741.61067 0.00214 0.00000 0.00000 0.00000 + C 4.54386 2.58628 2.74469 0.01496 0.03290 -0.05374 749.66939 -257.61138 1346.34952 -0.00560 0.00000 0.00000 0.00000 + C 3.70489 -0.07923 0.01247 -0.07577 0.03533 0.02227 418.00235 -75.88090 93.41759 0.01023 0.00000 0.00000 0.00000 + C 4.45341 0.85858 0.91284 0.03948 -0.02947 0.00035 1014.09008 197.93824 -859.52392 0.00835 0.00000 0.00000 0.00000 +16 +time= 794.000 (fs) Energy= -92.25723 (Hartree) Temperature= 737.356 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05294 3.60065 3.54653 -0.03078 0.00754 -0.03558 -121.36972 -138.07275 -768.79985 -0.01514 0.00000 0.00000 0.00000 + C 0.82415 4.61875 4.43347 0.01652 -0.11644 0.03960 534.14348 -81.50892 -124.23724 0.00023 0.00000 0.00000 0.00000 + C -0.19421 1.77947 1.71981 0.04408 0.04418 -0.00323 1081.85848 459.77906 1238.56883 -0.00065 0.00000 0.00000 0.00000 + C 0.83480 2.63716 2.51964 -0.04573 0.00361 0.07847 1323.56669 276.52077 -118.37580 0.00556 0.00000 0.00000 0.00000 + C 1.76549 0.12710 1.79399 -0.00336 -0.05425 -0.00984 -237.66323 276.33244 -1067.00544 -0.00691 0.00000 0.00000 0.00000 + C 2.66097 0.94101 2.66684 -0.02795 -0.02361 0.01517 -379.65548 472.73571 542.57483 0.02558 0.00000 0.00000 0.00000 + C 1.61002 1.78235 3.44824 0.08357 0.00492 0.05054 -542.42709 638.96946 -369.37951 -0.00795 0.00000 0.00000 0.00000 + C 2.60724 2.74091 4.37829 -0.03426 -0.00629 -0.00111 -898.20802 -216.49619 61.29439 -0.00746 0.00000 0.00000 0.00000 + C 1.86941 1.74680 0.09842 -0.03885 0.04925 -0.04562 -253.15174 -380.07201 -1499.02773 0.00155 0.00000 0.00000 0.00000 + C 2.72670 2.65776 0.88558 0.04570 -0.00527 0.05867 -483.59648 -1858.77249 -360.35412 0.00565 0.00000 0.00000 0.00000 + C 1.86330 3.43255 1.87198 -0.02587 0.08690 -0.08113 -1697.32795 -201.71213 591.80296 -0.00617 0.00000 0.00000 0.00000 + C 2.68234 4.44075 2.74611 0.03276 -0.06959 -0.01696 -461.72904 206.42972 735.88588 -0.01016 0.00000 0.00000 0.00000 + C 3.57375 1.72884 1.81659 0.03368 0.03229 -0.01751 41.56717 520.62111 685.65302 0.00388 0.00000 0.00000 0.00000 + C 4.55197 2.58507 2.75593 0.00377 0.03941 -0.06850 811.66501 -121.41255 1124.09163 -0.00605 0.00000 0.00000 0.00000 + C 3.70594 -0.07853 0.01432 -0.07578 0.03387 0.02507 104.85529 70.36695 185.42854 0.01016 0.00000 0.00000 0.00000 + C 4.46519 0.85935 0.90426 0.02227 -0.02732 0.01258 1177.47262 76.29180 -858.12038 0.00787 0.00000 0.00000 0.00000 +16 +time= 795.000 (fs) Energy= -92.26034 (Hartree) Temperature= 765.594 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05046 3.59959 3.53737 -0.03088 0.00448 -0.02254 -248.57431 -106.69953 -916.06100 -0.01622 0.00000 0.00000 0.00000 + C 0.83018 4.61312 4.43386 0.00992 -0.11039 0.03289 602.51757 -562.73466 39.33635 -0.00091 0.00000 0.00000 0.00000 + C -0.18156 1.78589 1.73206 0.03626 0.03573 -0.01114 1264.18106 642.65884 1225.05234 -0.00175 0.00000 0.00000 0.00000 + C 0.84614 2.64008 2.52170 -0.06504 0.00531 0.07972 1134.54662 291.67160 205.89824 0.00960 0.00000 0.00000 0.00000 + C 1.76298 0.12763 1.78291 0.00073 -0.05280 0.00059 -251.47796 52.22941 -1107.84436 -0.00710 0.00000 0.00000 0.00000 + C 2.65602 0.94477 2.67289 -0.02414 -0.02388 0.00294 -495.14870 375.31867 605.14440 0.02414 0.00000 0.00000 0.00000 + C 1.60806 1.78895 3.44663 0.09189 -0.00048 0.05399 -196.83025 659.53184 -160.59661 -0.00752 0.00000 0.00000 0.00000 + C 2.59685 2.73849 4.37885 -0.02207 -0.00520 0.00176 -1039.77934 -242.29793 56.55147 -0.00877 0.00000 0.00000 0.00000 + C 1.86527 1.74504 0.08154 -0.03370 0.04333 -0.02414 -413.73963 -176.24137 -1687.82179 0.00681 0.00000 0.00000 0.00000 + C 2.72375 2.63896 0.88440 0.04305 0.01138 0.05775 -294.60389 -1880.36310 -117.93417 0.00268 0.00000 0.00000 0.00000 + C 1.84525 3.43413 1.87454 0.00019 0.08606 -0.09342 -1804.23292 157.77775 256.19405 -0.00604 0.00000 0.00000 0.00000 + C 2.67907 4.43994 2.75277 0.03615 -0.06938 -0.02636 -326.24344 -81.09012 665.58896 -0.01081 0.00000 0.00000 0.00000 + C 3.57556 1.73539 1.82272 0.03576 0.02139 -0.01924 180.88290 654.34933 613.11107 0.00530 0.00000 0.00000 0.00000 + C 4.56025 2.58548 2.76434 -0.00990 0.04663 -0.08089 827.30324 41.73171 840.72967 -0.00654 0.00000 0.00000 0.00000 + C 3.70385 -0.07642 0.01721 -0.07339 0.03065 0.02521 -208.39047 210.61376 288.90498 0.01016 0.00000 0.00000 0.00000 + C 4.47788 0.85898 0.89619 0.00503 -0.02368 0.02391 1269.58949 -36.45621 -806.25358 0.00698 0.00000 0.00000 0.00000 +16 +time= 796.000 (fs) Energy= -92.26527 (Hartree) Temperature= 818.886 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04670 3.59871 3.52727 -0.03052 0.00039 -0.00752 -376.19813 -87.97035 -1009.52513 -0.01665 0.00000 0.00000 0.00000 + C 0.83661 4.60293 4.43561 0.00324 -0.09882 0.02354 643.58400 -1018.92515 175.05435 -0.00198 0.00000 0.00000 0.00000 + C -0.16742 1.79380 1.74385 0.02784 0.02392 -0.01725 1414.11929 790.62518 1178.72288 -0.00313 0.00000 0.00000 0.00000 + C 0.85480 2.64322 2.52705 -0.07914 0.00852 0.07738 865.67329 313.83923 535.22088 0.01300 0.00000 0.00000 0.00000 + C 1.76050 0.12597 1.77185 0.00416 -0.05079 0.01087 -248.39972 -165.84139 -1105.65503 -0.00670 0.00000 0.00000 0.00000 + C 2.65007 0.94753 2.67907 -0.01780 -0.02236 -0.00964 -594.92406 276.80959 617.05693 0.02201 0.00000 0.00000 0.00000 + C 1.60989 1.79553 3.44726 0.09630 -0.00596 0.05636 183.11283 657.76526 62.34487 -0.00727 0.00000 0.00000 0.00000 + C 2.58554 2.73585 4.37949 -0.00849 -0.00444 0.00484 -1131.00874 -263.58356 63.57470 -0.00980 0.00000 0.00000 0.00000 + C 1.85974 1.74507 0.06366 -0.02581 0.03322 -0.00051 -553.01878 3.12779 -1787.87583 0.01168 0.00000 0.00000 0.00000 + C 2.72259 2.62063 0.88561 0.03818 0.02759 0.05189 -116.56993 -1833.10219 120.55298 -0.00001 0.00000 0.00000 0.00000 + C 1.82722 3.43927 1.87324 0.02386 0.08121 -0.10030 -1803.41802 513.81768 -130.32164 -0.00588 0.00000 0.00000 0.00000 + C 2.67731 4.43626 2.75833 0.03744 -0.06453 -0.03545 -176.73859 -367.73108 556.35276 -0.01053 0.00000 0.00000 0.00000 + C 3.57885 1.74282 1.82806 0.03602 0.00983 -0.01898 328.75314 742.99808 533.27992 0.00633 0.00000 0.00000 0.00000 + C 4.56811 2.58783 2.76940 -0.02506 0.05397 -0.09038 786.42142 234.76060 506.00467 -0.00730 0.00000 0.00000 0.00000 + C 3.69873 -0.07305 0.02114 -0.06886 0.02595 0.02294 -511.80225 337.55079 392.88945 0.01037 0.00000 0.00000 0.00000 + C 4.49079 0.85764 0.88912 -0.01142 -0.01855 0.03359 1290.41425 -134.14046 -707.67677 0.00586 0.00000 0.00000 0.00000 +16 +time= 797.000 (fs) Energy= -92.27169 (Hartree) Temperature= 894.293 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04167 3.59785 3.51686 -0.02968 -0.00446 0.00873 -502.37081 -86.13674 -1040.97412 -0.01639 0.00000 0.00000 0.00000 + C 0.84318 4.58866 4.43833 -0.00359 -0.08233 0.01231 656.99000 -1427.27772 272.03863 -0.00264 0.00000 0.00000 0.00000 + C -0.15213 1.80270 1.75492 0.01904 0.00951 -0.02148 1529.24112 889.72619 1107.05918 -0.00451 0.00000 0.00000 0.00000 + C 0.86018 2.64671 2.53560 -0.08605 0.01353 0.07094 538.47260 349.27365 854.80544 0.01534 0.00000 0.00000 0.00000 + C 1.75818 0.12221 1.76124 0.00667 -0.04815 0.02077 -231.18192 -375.59870 -1061.07262 -0.00557 0.00000 0.00000 0.00000 + C 2.64338 0.94938 2.68483 -0.00926 -0.01951 -0.02181 -668.50982 184.57854 576.83842 0.01923 0.00000 0.00000 0.00000 + C 1.61570 1.80186 3.45021 0.09592 -0.01121 0.05717 581.29725 633.32932 295.00942 -0.00716 0.00000 0.00000 0.00000 + C 2.57387 2.73303 4.38032 0.00619 -0.00393 0.00813 -1166.10444 -281.73235 83.24372 -0.01067 0.00000 0.00000 0.00000 + C 1.85314 1.74648 0.04576 -0.01565 0.01966 0.02308 -659.70872 140.71071 -1790.32587 0.01560 0.00000 0.00000 0.00000 + C 2.72300 2.60344 0.88896 0.03123 0.04280 0.04174 41.28993 -1718.81409 334.74981 -0.00218 0.00000 0.00000 0.00000 + C 1.81017 3.44776 1.86778 0.04331 0.07151 -0.10047 -1704.73721 849.81451 -545.37037 -0.00561 0.00000 0.00000 0.00000 + C 2.67709 4.42992 2.76243 0.03627 -0.05506 -0.04364 -21.90853 -634.32112 409.41673 -0.00950 0.00000 0.00000 0.00000 + C 3.58362 1.75065 1.83260 0.03471 -0.00157 -0.01717 477.69275 783.87523 454.44073 0.00705 0.00000 0.00000 0.00000 + C 4.57494 2.59241 2.77072 -0.04030 0.06038 -0.09623 682.81048 458.10834 131.95238 -0.00849 0.00000 0.00000 0.00000 + C 3.69077 -0.06860 0.02601 -0.06249 0.02026 0.01853 -796.48968 445.07805 487.35984 0.01086 0.00000 0.00000 0.00000 + C 4.50322 0.85553 0.88342 -0.02649 -0.01200 0.04090 1243.21700 -210.61383 -569.17132 0.00464 0.00000 0.00000 0.00000 +16 +time= 798.000 (fs) Energy= -92.27904 (Hartree) Temperature= 986.070 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03542 3.59680 3.50681 -0.02849 -0.00974 0.02527 -625.04528 -104.44426 -1005.26424 -0.01543 0.00000 0.00000 0.00000 + C 0.84961 4.57099 4.44156 -0.01057 -0.06208 0.00009 642.20472 -1767.52843 322.53454 -0.00262 0.00000 0.00000 0.00000 + C -0.13605 1.81199 1.76510 0.01007 -0.00636 -0.02394 1608.01926 929.18091 1017.86024 -0.00559 0.00000 0.00000 0.00000 + C 0.86201 2.65076 2.54708 -0.08475 0.02017 0.06041 182.74773 405.38081 1147.71607 0.01647 0.00000 0.00000 0.00000 + C 1.75615 0.11647 1.75148 0.00808 -0.04491 0.02995 -203.54118 -574.54931 -975.57542 -0.00362 0.00000 0.00000 0.00000 + C 2.63631 0.95042 2.68970 0.00099 -0.01606 -0.03256 -706.74375 104.06754 486.28301 0.01594 0.00000 0.00000 0.00000 + C 1.62548 1.80773 3.45552 0.09003 -0.01583 0.05594 977.90932 587.11221 530.98122 -0.00718 0.00000 0.00000 0.00000 + C 2.56247 2.73005 4.38149 0.02158 -0.00368 0.01176 -1140.46691 -297.82048 116.48971 -0.01153 0.00000 0.00000 0.00000 + C 1.84590 1.74870 0.02881 -0.00416 0.00410 0.04428 -724.37872 222.13727 -1695.29975 0.01820 0.00000 0.00000 0.00000 + C 2.72470 2.58802 0.89403 0.02243 0.05635 0.02828 170.44011 -1541.69902 506.92600 -0.00394 0.00000 0.00000 0.00000 + C 1.79492 3.45922 1.85817 0.05776 0.05660 -0.09317 -1525.64119 1145.64043 -961.14467 -0.00518 0.00000 0.00000 0.00000 + C 2.67837 4.42130 2.76471 0.03256 -0.04135 -0.05052 128.10447 -861.82872 228.62025 -0.00794 0.00000 0.00000 0.00000 + C 3.58984 1.75843 1.83643 0.03211 -0.01197 -0.01450 621.23403 777.53911 383.06132 0.00738 0.00000 0.00000 0.00000 + C 4.58010 2.59949 2.76806 -0.05394 0.06456 -0.09761 516.21842 707.88408 -266.30497 -0.00999 0.00000 0.00000 0.00000 + C 3.68022 -0.06331 0.03165 -0.05465 0.01401 0.01248 -1054.80570 528.99084 563.57852 0.01154 0.00000 0.00000 0.00000 + C 4.51456 0.85293 0.87942 -0.03961 -0.00392 0.04526 1133.74467 -260.06297 -400.46184 0.00349 0.00000 0.00000 0.00000 +16 +time= 799.000 (fs) Energy= -92.28651 (Hartree) Temperature= 1085.154 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02800 3.59536 3.49780 -0.02707 -0.01491 0.04128 -742.71323 -144.70295 -901.15442 -0.01384 0.00000 0.00000 0.00000 + C 0.85559 4.55074 4.44478 -0.01752 -0.03971 -0.01205 598.62703 -2024.19427 322.53176 -0.00144 0.00000 0.00000 0.00000 + C -0.11955 1.82102 1.77428 0.00117 -0.02261 -0.02503 1649.79230 902.89930 918.49863 -0.00661 0.00000 0.00000 0.00000 + C 0.86034 2.65565 2.56105 -0.07559 0.02727 0.04643 -167.50503 488.81227 1397.11880 0.01644 0.00000 0.00000 0.00000 + C 1.75445 0.10886 1.74296 0.00833 -0.04080 0.03791 -169.98453 -760.20889 -852.11462 -0.00099 0.00000 0.00000 0.00000 + C 2.62929 0.95080 2.69321 0.01236 -0.01266 -0.04111 -702.49180 37.70986 351.31618 0.01242 0.00000 0.00000 0.00000 + C 1.63898 1.81295 3.46314 0.07852 -0.01956 0.05221 1350.29988 521.70094 761.89760 -0.00732 0.00000 0.00000 0.00000 + C 2.55196 2.72692 4.38314 0.03720 -0.00362 0.01578 -1051.12306 -312.99529 164.76631 -0.01219 0.00000 0.00000 0.00000 + C 1.83848 1.75109 0.01368 0.00727 -0.01144 0.06100 -741.43139 239.12700 -1512.57695 0.01902 0.00000 0.00000 0.00000 + C 2.72734 2.57494 0.90026 0.01238 0.06774 0.01290 263.32828 -1308.67109 623.47231 -0.00539 0.00000 0.00000 0.00000 + C 1.78205 3.47302 1.84471 0.06760 0.03706 -0.07857 -1286.67408 1379.66498 -1346.72494 -0.00448 0.00000 0.00000 0.00000 + C 2.68100 4.41097 2.76491 0.02647 -0.02424 -0.05572 262.86336 -1032.74899 19.36800 -0.00596 0.00000 0.00000 0.00000 + C 3.59738 1.76571 1.83966 0.02843 -0.02072 -0.01180 754.15147 728.05830 322.74199 0.00720 0.00000 0.00000 0.00000 + C 4.58303 2.60924 2.76135 -0.06428 0.06512 -0.09359 293.34153 974.85685 -670.25524 -0.01157 0.00000 0.00000 0.00000 + C 3.66742 -0.05744 0.03780 -0.04560 0.00765 0.00544 -1280.60380 586.93777 614.81859 0.01212 0.00000 0.00000 0.00000 + C 4.52426 0.85017 0.87728 -0.05057 0.00563 0.04630 970.12308 -276.24581 -213.70401 0.00259 0.00000 0.00000 0.00000 +16 +time= 800.000 (fs) Energy= -92.29322 (Hartree) Temperature= 1179.924 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01945 3.59329 3.49049 -0.02559 -0.01943 0.05585 -854.40578 -206.41027 -730.83413 -0.01162 0.00000 0.00000 0.00000 + C 0.86086 4.52886 4.44751 -0.02384 -0.01670 -0.02311 526.44260 -2188.41840 272.33924 0.00097 0.00000 0.00000 0.00000 + C -0.10301 1.82911 1.78243 -0.00725 -0.03807 -0.02513 1654.86546 809.35610 814.64468 -0.00758 0.00000 0.00000 0.00000 + C 0.85554 2.66167 2.57693 -0.06011 0.03317 0.03033 -479.80736 601.49629 1588.73660 0.01515 0.00000 0.00000 0.00000 + C 1.75310 0.09958 1.73601 0.00726 -0.03555 0.04389 -135.32542 -928.94375 -695.74004 0.00184 0.00000 0.00000 0.00000 + C 2.62278 0.95065 2.69502 0.02410 -0.00986 -0.04691 -651.13911 -14.69860 181.00781 0.00879 0.00000 0.00000 0.00000 + C 1.65573 1.81736 3.47291 0.06179 -0.02221 0.04586 1675.18489 440.77082 977.40974 -0.00732 0.00000 0.00000 0.00000 + C 2.54299 2.72364 4.38543 0.05253 -0.00383 0.02025 -897.10191 -328.00771 229.66760 -0.01253 0.00000 0.00000 0.00000 + C 1.83137 1.75301 0.00108 0.01707 -0.02489 0.07136 -711.15538 191.79817 -1260.72714 0.01804 0.00000 0.00000 0.00000 + C 2.73048 2.56465 0.90703 0.00185 0.07622 -0.00291 314.72929 -1028.63629 676.45035 -0.00647 0.00000 0.00000 0.00000 + C 1.77198 3.48835 1.82799 0.07376 0.01455 -0.05784 -1006.95058 1532.86396 -1671.95117 -0.00326 0.00000 0.00000 0.00000 + C 2.68472 4.39964 2.76279 0.01857 -0.00501 -0.05920 372.54144 -1133.01431 -211.34928 -0.00379 0.00000 0.00000 0.00000 + C 3.60610 1.77213 1.84240 0.02380 -0.02723 -0.00976 871.95204 642.33834 273.59931 0.00651 0.00000 0.00000 0.00000 + C 4.58331 2.62168 2.75078 -0.07010 0.06101 -0.08373 27.82259 1244.03385 -1057.57107 -0.01291 0.00000 0.00000 0.00000 + C 3.65273 -0.05125 0.04417 -0.03568 0.00173 -0.00211 -1468.91054 618.50360 636.96836 0.01229 0.00000 0.00000 0.00000 + C 4.53187 0.84764 0.87706 -0.05925 0.01633 0.04392 761.25777 -253.03180 -22.65088 0.00190 0.00000 0.00000 0.00000 +16 +time= 801.000 (fs) Energy= -92.29845 (Hartree) Temperature= 1259.527 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00985 3.59042 3.48549 -0.02418 -0.02262 0.06809 -959.92606 -286.81599 -500.11579 -0.00888 0.00000 0.00000 0.00000 + C 0.86514 4.50629 4.44927 -0.02907 0.00551 -0.03210 428.15040 -2257.51906 176.59642 0.00421 0.00000 0.00000 0.00000 + C -0.08675 1.83563 1.78953 -0.01483 -0.05148 -0.02456 1625.18705 651.88003 710.55449 -0.00832 0.00000 0.00000 0.00000 + C 0.84826 2.66905 2.59407 -0.04040 0.03618 0.01369 -728.03854 738.58564 1713.95161 0.01294 0.00000 0.00000 0.00000 + C 1.75204 0.08882 1.73086 0.00513 -0.02877 0.04719 -105.02162 -1075.99984 -514.48743 0.00433 0.00000 0.00000 0.00000 + C 2.61727 0.95009 2.69489 0.03534 -0.00806 -0.04955 -551.21333 -55.52657 -13.15494 0.00502 0.00000 0.00000 0.00000 + C 1.67504 1.82085 3.48458 0.04095 -0.02370 0.03702 1930.93143 348.88401 1166.79975 -0.00692 0.00000 0.00000 0.00000 + C 2.53619 2.72021 4.38856 0.06685 -0.00425 0.02522 -679.64114 -343.88575 313.19262 -0.01256 0.00000 0.00000 0.00000 + C 1.82497 1.75390 -0.00858 0.02419 -0.03460 0.07465 -640.31067 88.82121 -965.88093 0.01577 0.00000 0.00000 0.00000 + C 2.73371 2.55751 0.91367 -0.00831 0.08115 -0.01768 322.66042 -713.57730 664.21974 -0.00723 0.00000 0.00000 0.00000 + C 1.76496 3.50427 1.80887 0.07709 -0.00864 -0.03289 -701.68823 1592.98098 -1911.27937 -0.00159 0.00000 0.00000 0.00000 + C 2.68922 4.38810 2.75823 0.00962 0.01488 -0.06062 449.61137 -1153.78633 -456.29728 -0.00165 0.00000 0.00000 0.00000 + C 3.61580 1.77743 1.84473 0.01821 -0.03110 -0.00914 970.62170 529.71248 233.04437 0.00536 0.00000 0.00000 0.00000 + C 4.58070 2.63664 2.73674 -0.07087 0.05168 -0.06775 -261.71129 1496.22704 -1403.94662 -0.01354 0.00000 0.00000 0.00000 + C 3.63656 -0.04500 0.05045 -0.02515 -0.00339 -0.00969 -1616.15973 625.57965 628.05317 0.01174 0.00000 0.00000 0.00000 + C 4.53704 0.84578 0.87864 -0.06542 0.02762 0.03838 516.54824 -185.56022 158.75019 0.00133 0.00000 0.00000 0.00000 +16 +time= 802.000 (fs) Energy= -92.30183 (Hartree) Temperature= 1316.513 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00074 3.58662 3.48330 -0.02286 -0.02386 0.07729 -1059.66535 -380.42822 -218.64568 -0.00563 0.00000 0.00000 0.00000 + C 0.86822 4.48394 4.44971 -0.03258 0.02561 -0.03819 308.16279 -2234.84667 43.80656 0.00720 0.00000 0.00000 0.00000 + C -0.07111 1.84002 1.79562 -0.02119 -0.06188 -0.02358 1564.10426 438.92065 608.95717 -0.00880 0.00000 0.00000 0.00000 + C 0.83931 2.67793 2.61178 -0.01882 0.03528 -0.00207 -894.85627 888.05823 1770.50668 0.01034 0.00000 0.00000 0.00000 + C 1.75121 0.07686 1.72767 0.00230 -0.02022 0.04711 -83.58103 -1195.04230 -319.42354 0.00628 0.00000 0.00000 0.00000 + C 2.61322 0.94920 2.69271 0.04513 -0.00735 -0.04875 -404.86535 -88.96646 -218.09814 0.00116 0.00000 0.00000 0.00000 + C 1.69605 1.82335 3.49778 0.01748 -0.02385 0.02627 2100.46573 250.78200 1319.78775 -0.00632 0.00000 0.00000 0.00000 + C 2.53216 2.71659 4.39274 0.07939 -0.00507 0.03053 -403.03689 -361.57587 417.39723 -0.01183 0.00000 0.00000 0.00000 + C 1.81957 1.75335 -0.01516 0.02806 -0.03981 0.07103 -540.09693 -54.34104 -657.31487 0.01303 0.00000 0.00000 0.00000 + C 2.73660 2.55373 0.91958 -0.01725 0.08203 -0.03018 288.51116 -378.15524 591.04254 -0.00792 0.00000 0.00000 0.00000 + C 1.76114 3.51985 1.78840 0.07800 -0.03015 -0.00620 -382.72918 1557.15919 -2047.34056 0.00051 0.00000 0.00000 0.00000 + C 2.69411 4.37718 2.75116 0.00043 0.03380 -0.05989 489.61400 -1092.36953 -707.00117 0.00038 0.00000 0.00000 0.00000 + C 3.62626 1.78144 1.84668 0.01136 -0.03233 -0.01031 1046.12856 401.00969 195.17374 0.00382 0.00000 0.00000 0.00000 + C 4.57515 2.65374 2.71990 -0.06691 0.03733 -0.04607 -554.51608 1709.79342 -1684.10888 -0.01318 0.00000 0.00000 0.00000 + C 3.61937 -0.03888 0.05632 -0.01437 -0.00731 -0.01706 -1719.93264 611.45865 587.90817 0.01018 0.00000 0.00000 0.00000 + C 4.53950 0.84507 0.88182 -0.06885 0.03845 0.03019 246.29321 -71.45649 317.35300 0.00075 0.00000 0.00000 0.00000 +16 +time= 803.000 (fs) Energy= -92.30340 (Hartree) Temperature= 1348.654 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01228 3.58183 3.48431 -0.02149 -0.02273 0.08250 -1154.02503 -479.25149 100.87145 -0.00200 0.00000 0.00000 0.00000 + C 0.86996 4.46265 4.44857 -0.03392 0.04232 -0.04084 173.64674 -2129.12307 -114.11018 0.00907 0.00000 0.00000 0.00000 + C -0.05635 1.84185 1.80074 -0.02596 -0.06842 -0.02243 1476.67008 182.91877 511.44214 -0.00881 0.00000 0.00000 0.00000 + C 0.82958 2.68827 2.62940 0.00274 0.02994 -0.01608 -972.47574 1033.75586 1761.93343 0.00756 0.00000 0.00000 0.00000 + C 1.75047 0.06408 1.72642 -0.00065 -0.00988 0.04323 -73.88838 -1278.80905 -124.67813 0.00757 0.00000 0.00000 0.00000 + C 2.61104 0.94801 2.68851 0.05250 -0.00763 -0.04445 -218.09616 -119.52642 -419.69459 -0.00274 0.00000 0.00000 0.00000 + C 1.71778 1.82487 3.51206 -0.00657 -0.02298 0.01419 2172.90585 151.97995 1428.38419 -0.00540 0.00000 0.00000 0.00000 + C 2.53142 2.71276 4.39817 0.08929 -0.00625 0.03586 -74.64036 -382.72957 543.61306 -0.01038 0.00000 0.00000 0.00000 + C 1.81533 1.75116 -0.01879 0.02891 -0.04047 0.06166 -423.89981 -219.10156 -363.67070 0.01027 0.00000 0.00000 0.00000 + C 2.73877 2.55334 0.92424 -0.02446 0.07863 -0.03956 217.35211 -39.17128 466.22700 -0.00838 0.00000 0.00000 0.00000 + C 1.76054 3.53417 1.76767 0.07625 -0.04793 0.01990 -60.04616 1432.31560 -2073.02048 0.00281 0.00000 0.00000 0.00000 + C 2.69903 4.36765 2.74161 -0.00837 0.05039 -0.05668 491.57799 -952.78726 -954.64710 0.00216 0.00000 0.00000 0.00000 + C 3.63720 1.78411 1.84820 0.00315 -0.03095 -0.01342 1093.27848 267.16423 152.50867 0.00192 0.00000 0.00000 0.00000 + C 4.56684 2.67238 2.70115 -0.05937 0.01906 -0.02011 -830.98626 1863.94819 -1874.63492 -0.01168 0.00000 0.00000 0.00000 + C 3.60157 -0.03307 0.06150 -0.00369 -0.00961 -0.02400 -1779.18104 581.05715 517.34774 0.00757 0.00000 0.00000 0.00000 + C 4.53912 0.84594 0.88624 -0.06910 0.04757 0.02031 -38.19232 87.35995 442.12842 0.00045 0.00000 0.00000 0.00000 +16 +time= 804.000 (fs) Energy= -92.30352 (Hartree) Temperature= 1358.889 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02471 3.57609 3.48873 -0.01982 -0.01918 0.08317 -1242.67929 -573.49352 441.95915 0.00153 0.00000 0.00000 0.00000 + C 0.87029 4.44310 4.44574 -0.03283 0.05493 -0.03992 33.61424 -1954.44158 -282.98376 0.00937 0.00000 0.00000 0.00000 + C -0.04265 1.84085 1.80492 -0.02879 -0.07064 -0.02101 1369.52709 -100.22916 418.70298 -0.00830 0.00000 0.00000 0.00000 + C 0.81997 2.69984 2.64635 0.02284 0.02047 -0.02781 -960.94319 1157.26371 1695.44779 0.00529 0.00000 0.00000 0.00000 + C 1.74971 0.05088 1.72696 -0.00290 0.00201 0.03566 -76.39506 -1319.95403 54.04525 0.00812 0.00000 0.00000 0.00000 + C 2.61103 0.94650 2.68248 0.05660 -0.00867 -0.03695 -0.84127 -151.33766 -603.49953 -0.00649 0.00000 0.00000 0.00000 + C 1.73924 1.82544 3.52693 -0.02920 -0.02127 0.00161 2145.92379 56.70396 1487.02075 -0.00434 0.00000 0.00000 0.00000 + C 2.53436 2.70867 4.40509 0.09559 -0.00804 0.04064 294.71099 -408.83514 691.84036 -0.00846 0.00000 0.00000 0.00000 + C 1.81229 1.74730 -0.01988 0.02723 -0.03712 0.04833 -304.19510 -386.72067 -108.73748 0.00780 0.00000 0.00000 0.00000 + C 2.73993 2.55620 0.92727 -0.02953 0.07110 -0.04527 116.42543 285.66292 302.62448 -0.00833 0.00000 0.00000 0.00000 + C 1.76309 3.54651 1.74776 0.07139 -0.06055 0.04320 255.39667 1233.88216 -1990.77938 0.00448 0.00000 0.00000 0.00000 + C 2.70360 4.36020 2.72972 -0.01627 0.06350 -0.05092 457.16891 -744.71317 -1189.00630 0.00354 0.00000 0.00000 0.00000 + C 3.64826 1.78550 1.84917 -0.00644 -0.02721 -0.01805 1106.49863 138.93718 97.01019 -0.00010 0.00000 0.00000 0.00000 + C 4.55608 2.69180 2.68157 -0.04984 -0.00157 0.00821 -1076.26111 1942.47784 -1957.80957 -0.00930 0.00000 0.00000 0.00000 + C 3.58363 -0.02766 0.06568 0.00678 -0.01003 -0.03047 -1794.23350 541.03557 418.08802 0.00458 0.00000 0.00000 0.00000 + C 4.53588 0.84878 0.89150 -0.06566 0.05351 0.00979 -323.71723 283.76161 526.07706 0.00064 0.00000 0.00000 0.00000 +16 +time= 805.000 (fs) Energy= -92.30274 (Hartree) Temperature= 1353.546 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03796 3.56956 3.49659 -0.01734 -0.01352 0.07877 -1324.42183 -653.11705 785.76407 0.00480 0.00000 0.00000 0.00000 + C 0.86927 4.42583 4.44126 -0.02949 0.06342 -0.03559 -101.88828 -1727.63935 -448.10781 0.00803 0.00000 0.00000 0.00000 + C -0.03014 1.83692 1.80824 -0.02944 -0.06842 -0.01954 1250.72394 -392.62519 331.77579 -0.00774 0.00000 0.00000 0.00000 + C 0.81131 2.71226 2.66216 0.04047 0.00791 -0.03685 -866.28515 1241.58977 1580.40907 0.00387 0.00000 0.00000 0.00000 + C 1.74882 0.03776 1.72898 -0.00376 0.01469 0.02508 -88.17972 -1311.94870 201.41605 0.00831 0.00000 0.00000 0.00000 + C 2.61336 0.94462 2.67491 0.05672 -0.01007 -0.02669 233.38429 -187.49174 -756.30392 -0.01000 0.00000 0.00000 0.00000 + C 1.75949 1.82512 3.54187 -0.04857 -0.01874 -0.01050 2025.41257 -31.55927 1493.63771 -0.00323 0.00000 0.00000 0.00000 + C 2.54126 2.70425 4.41369 0.09755 -0.01055 0.04397 690.14794 -442.40941 859.82927 -0.00621 0.00000 0.00000 0.00000 + C 1.81037 1.74189 -0.01897 0.02366 -0.03046 0.03274 -191.40045 -540.50017 91.01097 0.00528 0.00000 0.00000 0.00000 + C 2.73988 2.56199 0.92842 -0.03243 0.05981 -0.04714 -5.44673 579.30149 115.40648 -0.00786 0.00000 0.00000 0.00000 + C 1.76860 3.55634 1.72964 0.06280 -0.06729 0.06198 550.78788 983.21287 -1812.22846 0.00512 0.00000 0.00000 0.00000 + C 2.70750 4.35538 2.71573 -0.02284 0.07227 -0.04250 390.13518 -482.50737 -1399.58099 0.00497 0.00000 0.00000 0.00000 + C 3.65906 1.78576 1.84940 -0.01720 -0.02151 -0.02343 1080.08042 26.11208 22.32775 -0.00198 0.00000 0.00000 0.00000 + C 4.54326 2.71116 2.66233 -0.03964 -0.02276 0.03667 -1282.09272 1935.66854 -1923.89772 -0.00608 0.00000 0.00000 0.00000 + C 3.56597 -0.02267 0.06860 0.01668 -0.00860 -0.03632 -1765.99048 499.23790 292.03848 0.00153 0.00000 0.00000 0.00000 + C 4.52993 0.85383 0.89716 -0.05799 0.05493 -0.00037 -594.96687 504.67560 566.50326 0.00119 0.00000 0.00000 0.00000 +16 +time= 806.000 (fs) Energy= -92.30149 (Hartree) Temperature= 1339.418 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05191 3.56247 3.50770 -0.01344 -0.00633 0.06908 -1395.89954 -709.28661 1111.37919 0.00769 0.00000 0.00000 0.00000 + C 0.86704 4.41117 4.43531 -0.02430 0.06775 -0.02836 -223.62129 -1465.72978 -595.31576 0.00547 0.00000 0.00000 0.00000 + C -0.01885 1.83016 1.81075 -0.02788 -0.06216 -0.01788 1129.22542 -675.82078 250.92757 -0.00710 0.00000 0.00000 0.00000 + C 0.80432 2.72500 2.67644 0.05476 -0.00640 -0.04291 -698.73095 1274.01126 1427.96534 0.00253 0.00000 0.00000 0.00000 + C 1.74779 0.02524 1.73203 -0.00265 0.02715 0.01270 -103.49792 -1251.48439 305.04890 0.00830 0.00000 0.00000 0.00000 + C 2.61804 0.94233 2.66624 0.05269 -0.01141 -0.01446 468.11492 -229.39715 -866.74884 -0.01334 0.00000 0.00000 0.00000 + C 1.77774 1.82403 3.55637 -0.06323 -0.01519 -0.02117 1824.81605 -109.32534 1450.15145 -0.00201 0.00000 0.00000 0.00000 + C 2.55220 2.69939 4.42411 0.09454 -0.01381 0.04506 1093.66095 -486.33267 1041.55063 -0.00381 0.00000 0.00000 0.00000 + C 1.80944 1.73522 -0.01671 0.01889 -0.02129 0.01662 -93.36756 -666.73088 226.31715 0.00242 0.00000 0.00000 0.00000 + C 2.73849 2.57025 0.92762 -0.03353 0.04536 -0.04531 -139.32873 826.31040 -79.57692 -0.00707 0.00000 0.00000 0.00000 + C 1.77670 3.56339 1.71408 0.05004 -0.06782 0.07493 810.64700 704.71529 -1556.05785 0.00514 0.00000 0.00000 0.00000 + C 2.71046 4.35354 2.69998 -0.02797 0.07630 -0.03155 295.91223 -183.98913 -1575.37308 0.00646 0.00000 0.00000 0.00000 + C 3.66915 1.78513 1.84865 -0.02855 -0.01423 -0.02865 1009.16047 -63.10773 -74.61011 -0.00353 0.00000 0.00000 0.00000 + C 4.52880 2.72957 2.64461 -0.02961 -0.04297 0.06328 -1445.77480 1841.26610 -1772.36446 -0.00184 0.00000 0.00000 0.00000 + C 3.54900 -0.01804 0.07002 0.02573 -0.00542 -0.04133 -1696.80000 463.39348 141.80536 -0.00126 0.00000 0.00000 0.00000 + C 4.52159 0.86114 0.90281 -0.04598 0.05108 -0.00955 -834.51626 731.50794 564.90142 0.00195 0.00000 0.00000 0.00000 +16 +time= 807.000 (fs) Energy= -92.29990 (Hartree) Temperature= 1320.857 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06643 3.55511 3.52167 -0.00742 0.00186 0.05398 -1451.34758 -735.61764 1396.84946 0.01026 0.00000 0.00000 0.00000 + C 0.86380 4.39931 4.42818 -0.01790 0.06817 -0.01881 -323.95353 -1185.76972 -712.70705 0.00221 0.00000 0.00000 0.00000 + C -0.00871 1.82083 1.81252 -0.02435 -0.05235 -0.01626 1014.08009 -932.96866 176.85867 -0.00623 0.00000 0.00000 0.00000 + C 0.79960 2.73747 2.68894 0.06527 -0.02112 -0.04570 -472.20005 1247.39675 1250.42187 0.00053 0.00000 0.00000 0.00000 + C 1.74665 0.01385 1.73560 0.00035 0.03822 0.00022 -114.32739 -1139.39315 357.43295 0.00817 0.00000 0.00000 0.00000 + C 2.62490 0.93956 2.65698 0.04462 -0.01245 -0.00115 686.08653 -276.74549 -926.66294 -0.01660 0.00000 0.00000 0.00000 + C 1.79337 1.82231 3.56999 -0.07257 -0.01048 -0.02983 1563.52064 -172.29077 1362.49612 -0.00052 0.00000 0.00000 0.00000 + C 2.56705 2.69395 4.43638 0.08623 -0.01752 0.04293 1484.67527 -543.58641 1227.73366 -0.00171 0.00000 0.00000 0.00000 + C 1.80929 1.72767 -0.01376 0.01321 -0.01017 0.00114 -15.15326 -754.89770 294.90226 -0.00063 0.00000 0.00000 0.00000 + C 2.73571 2.58039 0.92495 -0.03318 0.02828 -0.04000 -277.81182 1013.68499 -267.04691 -0.00575 0.00000 0.00000 0.00000 + C 1.78688 3.56763 1.70162 0.03332 -0.06260 0.08190 1017.67289 424.14893 -1246.39822 0.00483 0.00000 0.00000 0.00000 + C 2.71227 4.35485 2.68292 -0.03159 0.07548 -0.01839 180.38197 131.30509 -1705.92897 0.00783 0.00000 0.00000 0.00000 + C 3.67807 1.78391 1.84672 -0.03997 -0.00585 -0.03262 891.23349 -122.08397 -193.18850 -0.00446 0.00000 0.00000 0.00000 + C 4.51312 2.74621 2.62950 -0.01988 -0.06094 0.08617 -1568.07270 1663.44562 -1510.85791 0.00266 0.00000 0.00000 0.00000 + C 3.53310 -0.01363 0.06973 0.03371 -0.00097 -0.04522 -1590.27515 440.82186 -29.18871 -0.00351 0.00000 0.00000 0.00000 + C 4.51134 0.87057 0.90807 -0.03008 0.04206 -0.01766 -1024.50940 942.55028 525.28422 0.00290 0.00000 0.00000 0.00000 +16 +time= 808.000 (fs) Energy= -92.29777 (Hartree) Temperature= 1296.999 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08125 3.54783 3.53787 0.00135 0.01054 0.03376 -1481.98350 -727.84303 1619.83847 0.01226 0.00000 0.00000 0.00000 + C 0.85982 4.39027 4.42027 -0.01079 0.06503 -0.00780 -397.89539 -903.79978 -790.67193 -0.00097 0.00000 0.00000 0.00000 + C 0.00042 1.80934 1.81361 -0.01903 -0.03970 -0.01484 913.47701 -1149.31806 109.46191 -0.00523 0.00000 0.00000 0.00000 + C 0.79758 2.74907 2.69955 0.07180 -0.03506 -0.04514 -202.29468 1160.15747 1061.27192 -0.00239 0.00000 0.00000 0.00000 + C 1.74552 0.00404 1.73918 0.00476 0.04668 -0.01051 -112.82926 -981.25285 358.17574 0.00801 0.00000 0.00000 0.00000 + C 2.63361 0.93628 2.64766 0.03315 -0.01289 0.01223 870.63393 -328.12783 -931.61150 -0.01946 0.00000 0.00000 0.00000 + C 1.80601 1.82015 3.58238 -0.07656 -0.00474 -0.03618 1263.54412 -215.52224 1238.97100 0.00131 0.00000 0.00000 0.00000 + C 2.58546 2.68779 4.45043 0.07283 -0.02108 0.03713 1841.25992 -615.93235 1405.03113 -0.00002 0.00000 0.00000 0.00000 + C 1.80968 1.71971 -0.01076 0.00682 0.00227 -0.01279 39.52906 -796.86074 299.45129 -0.00401 0.00000 0.00000 0.00000 + C 2.73156 2.59170 0.92063 -0.03196 0.00927 -0.03162 -414.94078 1130.71256 -432.59150 -0.00346 0.00000 0.00000 0.00000 + C 1.79844 3.56928 1.69254 0.01361 -0.05269 0.08341 1155.50482 165.42988 -907.97622 0.00429 0.00000 0.00000 0.00000 + C 2.71276 4.35929 2.66509 -0.03365 0.07015 -0.00361 49.84605 443.48042 -1782.12630 0.00917 0.00000 0.00000 0.00000 + C 3.68533 1.78245 1.84344 -0.05091 0.00325 -0.03446 726.01784 -146.15991 -328.22337 -0.00485 0.00000 0.00000 0.00000 + C 4.49662 2.76032 2.61795 -0.01031 -0.07522 0.10359 -1650.19709 1411.59044 -1154.75408 0.00658 0.00000 0.00000 0.00000 + C 3.51859 -0.00926 0.06756 0.04040 0.00402 -0.04744 -1450.84118 436.90826 -216.32894 -0.00514 0.00000 0.00000 0.00000 + C 4.49985 0.88173 0.91259 -0.01154 0.02877 -0.02486 -1148.83087 1116.53777 452.08238 0.00392 0.00000 0.00000 0.00000 +16 +time= 809.000 (fs) Energy= -92.29468 (Hartree) Temperature= 1263.269 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09601 3.54099 3.55546 0.01299 0.01959 0.00950 -1476.38421 -683.88089 1759.19512 0.01368 0.00000 0.00000 0.00000 + C 0.85539 4.38393 4.41204 -0.00352 0.05904 0.00400 -442.50160 -634.55744 -823.15067 -0.00355 0.00000 0.00000 0.00000 + C 0.00877 1.79621 1.81409 -0.01236 -0.02502 -0.01368 834.79235 -1313.10275 47.88177 -0.00424 0.00000 0.00000 0.00000 + C 0.79853 2.75923 2.70830 0.07449 -0.04733 -0.04149 94.56654 1015.54418 874.39590 -0.00627 0.00000 0.00000 0.00000 + C 1.74459 -0.00384 1.74233 0.00973 0.05158 -0.01794 -93.12217 -787.90885 314.51207 0.00740 0.00000 0.00000 0.00000 + C 2.64369 0.93247 2.63885 0.01907 -0.01263 0.02476 1007.71040 -381.05896 -881.26053 -0.02125 0.00000 0.00000 0.00000 + C 1.81548 1.81781 3.59327 -0.07572 0.00171 -0.04036 947.01076 -234.75427 1089.17644 0.00319 0.00000 0.00000 0.00000 + C 2.60688 2.68076 4.46602 0.05522 -0.02369 0.02771 2142.37665 -702.73585 1558.34071 0.00160 0.00000 0.00000 0.00000 + C 1.81036 1.71184 -0.00830 -0.00019 0.01534 -0.02465 67.72177 -787.12950 246.33775 -0.00751 0.00000 0.00000 0.00000 + C 2.72609 2.60339 0.91499 -0.03042 -0.01084 -0.02085 -547.08875 1169.42041 -563.56704 -0.00047 0.00000 0.00000 0.00000 + C 1.81055 3.56876 1.68690 -0.00765 -0.03976 0.08063 1211.78195 -52.04245 -563.35740 0.00366 0.00000 0.00000 0.00000 + C 2.71187 4.36663 2.64712 -0.03414 0.06097 0.01171 -89.28510 733.86870 -1797.28007 0.01030 0.00000 0.00000 0.00000 + C 3.69048 1.78113 1.83873 -0.06076 0.01256 -0.03364 515.56050 -132.34877 -470.94260 -0.00485 0.00000 0.00000 0.00000 + C 4.47969 2.77133 2.61069 -0.00057 -0.08468 0.11397 -1692.81626 1100.96836 -726.68581 0.00962 0.00000 0.00000 0.00000 + C 3.50576 -0.00472 0.06344 0.04576 0.00870 -0.04745 -1283.80928 453.87735 -412.67995 -0.00632 0.00000 0.00000 0.00000 + C 4.48789 0.89409 0.91608 0.00798 0.01274 -0.03161 -1196.51355 1235.84073 349.08432 0.00501 0.00000 0.00000 0.00000 +16 +time= 810.000 (fs) Energy= -92.29037 (Hartree) Temperature= 1214.759 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11024 3.53497 3.57344 0.02697 0.02863 -0.01708 -1422.67253 -602.43440 1798.32027 0.01470 0.00000 0.00000 0.00000 + C 0.85082 4.38003 4.40397 0.00360 0.05101 0.01579 -457.01822 -389.98688 -806.75857 -0.00527 0.00000 0.00000 0.00000 + C 0.01661 1.78205 1.81400 -0.00482 -0.00928 -0.01284 783.71032 -1416.11474 -8.82436 -0.00311 0.00000 0.00000 0.00000 + C 0.80255 2.76743 2.71532 0.07375 -0.05745 -0.03546 402.55452 820.29968 702.70174 -0.01085 0.00000 0.00000 0.00000 + C 1.74406 -0.00958 1.74473 0.01432 0.05235 -0.02112 -52.87499 -574.21317 240.19174 0.00633 0.00000 0.00000 0.00000 + C 2.65455 0.92814 2.63106 0.00351 -0.01157 0.03560 1086.58560 -432.84810 -779.05816 -0.02176 0.00000 0.00000 0.00000 + C 1.82182 1.81553 3.60250 -0.07053 0.00820 -0.04249 633.97841 -227.23337 922.14619 0.00486 0.00000 0.00000 0.00000 + C 2.63059 2.67276 4.48274 0.03481 -0.02439 0.01511 2370.71924 -800.23450 1672.76420 0.00305 0.00000 0.00000 0.00000 + C 1.81103 1.70460 -0.00686 -0.00777 0.02834 -0.03402 66.94008 -723.25587 144.24395 -0.01074 0.00000 0.00000 0.00000 + C 2.71936 2.61464 0.90849 -0.02881 -0.03088 -0.00852 -672.84166 1125.04157 -649.91657 0.00264 0.00000 0.00000 0.00000 + C 1.82235 3.56660 1.68460 -0.02888 -0.02552 0.07484 1180.15845 -216.00196 -230.14254 0.00308 0.00000 0.00000 0.00000 + C 2.70957 4.37649 2.62963 -0.03307 0.04888 0.02644 -230.39997 986.41994 -1749.02451 0.01126 0.00000 0.00000 0.00000 + C 3.69313 1.78033 1.83263 -0.06908 0.02130 -0.03002 264.37555 -79.97952 -610.17790 -0.00444 0.00000 0.00000 0.00000 + C 4.46274 2.77885 2.60813 0.00974 -0.08899 0.11662 -1695.15682 751.30384 -255.64373 0.01145 0.00000 0.00000 0.00000 + C 3.49481 0.00018 0.05735 0.04963 0.01218 -0.04467 -1094.57429 490.27828 -609.03472 -0.00712 0.00000 0.00000 0.00000 + C 4.47625 0.90698 0.91826 0.02653 -0.00421 -0.03810 -1163.48371 1288.95919 218.21298 0.00592 0.00000 0.00000 0.00000 +16 +time= 811.000 (fs) Energy= -92.28508 (Hartree) Temperature= 1150.775 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12335 3.53013 3.59072 0.04224 0.03714 -0.04390 -1311.15232 -483.69374 1727.69205 0.01547 0.00000 0.00000 0.00000 + C 0.84640 4.37824 4.39656 0.01030 0.04176 0.02674 -442.11900 -178.70397 -741.50322 -0.00638 0.00000 0.00000 0.00000 + C 0.02425 1.76751 1.81338 0.00315 0.00642 -0.01214 763.80790 -1454.13262 -61.94280 -0.00156 0.00000 0.00000 0.00000 + C 0.80963 2.77326 2.72088 0.07013 -0.06507 -0.02794 707.50515 583.12973 556.06847 -0.01589 0.00000 0.00000 0.00000 + C 1.74412 -0.01316 1.74626 0.01785 0.04905 -0.01971 6.36913 -357.39797 152.83874 0.00541 0.00000 0.00000 0.00000 + C 2.66556 0.92334 2.62474 -0.01248 -0.00965 0.04411 1101.12329 -480.30669 -631.88874 -0.02112 0.00000 0.00000 0.00000 + C 1.82524 1.81360 3.60996 -0.06187 0.01376 -0.04293 342.38783 -192.95803 746.43994 0.00635 0.00000 0.00000 0.00000 + C 2.65574 2.66375 4.50010 0.01331 -0.02255 0.00025 2514.67803 -900.72861 1735.20648 0.00418 0.00000 0.00000 0.00000 + C 1.81138 1.69855 -0.00682 -0.01591 0.04042 -0.04057 34.84183 -605.73266 3.57271 -0.01341 0.00000 0.00000 0.00000 + C 2.71144 2.62462 0.90164 -0.02725 -0.04939 0.00434 -791.91818 997.72367 -685.17685 0.00528 0.00000 0.00000 0.00000 + C 1.83296 3.56339 1.68539 -0.04852 -0.01155 0.06708 1060.76316 -321.16819 79.27494 0.00286 0.00000 0.00000 0.00000 + C 2.70590 4.38838 2.61323 -0.03047 0.03477 0.03955 -367.09018 1188.87680 -1639.73688 0.01163 0.00000 0.00000 0.00000 + C 3.69291 1.78041 1.82528 -0.07533 0.02867 -0.02410 -21.22701 8.45425 -734.31886 -0.00365 0.00000 0.00000 0.00000 + C 4.44619 2.78268 2.61040 0.02069 -0.08845 0.11169 -1654.86412 383.72086 226.51464 0.01194 0.00000 0.00000 0.00000 + C 3.48592 0.00559 0.04941 0.05188 0.01403 -0.03887 -889.33831 541.00598 -793.72144 -0.00767 0.00000 0.00000 0.00000 + C 4.46571 0.91970 0.91887 0.04223 -0.02038 -0.04391 -1053.76720 1271.91119 60.68081 0.00654 0.00000 0.00000 0.00000 +16 +time= 812.000 (fs) Energy= -92.27959 (Hartree) Temperature= 1078.056 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13471 3.52683 3.60618 0.05722 0.04405 -0.06839 -1136.50560 -329.88657 1546.28670 0.01589 0.00000 0.00000 0.00000 + C 0.84241 4.37818 4.39025 0.01653 0.03214 0.03594 -399.51580 -5.76750 -630.87858 -0.00723 0.00000 0.00000 0.00000 + C 0.03202 1.75323 1.81226 0.01088 0.02099 -0.01118 776.83108 -1427.33369 -112.05448 0.00096 0.00000 0.00000 0.00000 + C 0.81960 2.77641 2.72529 0.06433 -0.06998 -0.02004 997.48619 314.37441 440.61757 -0.02095 0.00000 0.00000 0.00000 + C 1.74492 -0.01470 1.74697 0.02013 0.04227 -0.01425 80.19075 -154.34472 71.43299 0.00463 0.00000 0.00000 0.00000 + C 2.67606 0.91814 2.62025 -0.02779 -0.00685 0.04976 1049.54274 -519.95347 -449.41298 -0.01938 0.00000 0.00000 0.00000 + C 1.82611 1.81225 3.61565 -0.05045 0.01771 -0.04202 86.59661 -135.80711 569.01672 0.00762 0.00000 0.00000 0.00000 + C 2.68143 2.65382 4.51746 -0.00821 -0.01747 -0.01584 2569.72531 -993.69938 1736.32409 0.00480 0.00000 0.00000 0.00000 + C 1.81107 1.69416 -0.00846 -0.02440 0.05093 -0.04422 -30.92539 -438.33643 -164.09513 -0.01540 0.00000 0.00000 0.00000 + C 2.70239 2.63256 0.89497 -0.02544 -0.06459 0.01637 -904.58850 793.77847 -667.15312 0.00727 0.00000 0.00000 0.00000 + C 1.84156 3.55970 1.68896 -0.06528 0.00091 0.05807 860.17155 -368.66196 356.70702 0.00322 0.00000 0.00000 0.00000 + C 2.70097 4.40171 2.59847 -0.02641 0.01974 0.05032 -493.06232 1332.89005 -1476.15371 0.01115 0.00000 0.00000 0.00000 + C 3.68959 1.78168 1.81694 -0.07902 0.03379 -0.01670 -332.66285 127.27012 -833.89575 -0.00268 0.00000 0.00000 0.00000 + C 4.43050 2.78287 2.61728 0.03181 -0.08383 0.09996 -1569.32320 18.28370 688.40007 0.01136 0.00000 0.00000 0.00000 + C 3.47917 0.01159 0.03986 0.05249 0.01397 -0.03011 -674.82237 599.26522 -954.34035 -0.00815 0.00000 0.00000 0.00000 + C 4.45692 0.93158 0.91766 0.05366 -0.03426 -0.04840 -879.13821 1187.92886 -120.80108 0.00688 0.00000 0.00000 0.00000 +16 +time= 813.000 (fs) Energy= -92.27513 (Hartree) Temperature= 1010.407 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14371 3.52536 3.61882 0.07021 0.04805 -0.08808 -899.94979 -147.63786 1263.71493 0.01569 0.00000 0.00000 0.00000 + C 0.83909 4.37945 4.38543 0.02229 0.02285 0.04266 -331.19486 127.22117 -482.08622 -0.00783 0.00000 0.00000 0.00000 + C 0.04023 1.73983 1.81068 0.01760 0.03340 -0.00953 821.80002 -1340.44241 -158.10698 0.00424 0.00000 0.00000 0.00000 + C 0.83223 2.77666 2.72887 0.05671 -0.07207 -0.01270 1263.44515 25.16212 357.96858 -0.02533 0.00000 0.00000 0.00000 + C 1.74656 -0.01450 1.74710 0.02131 0.03288 -0.00566 163.42229 20.54469 12.68828 0.00394 0.00000 0.00000 0.00000 + C 2.68541 0.91266 2.61781 -0.04130 -0.00306 0.05225 934.61598 -548.16553 -243.47797 -0.01657 0.00000 0.00000 0.00000 + C 1.82489 1.81162 3.61960 -0.03702 0.01950 -0.03999 -121.99337 -62.44684 395.49040 0.00862 0.00000 0.00000 0.00000 + C 2.70679 2.64316 4.53417 -0.02900 -0.00891 -0.03238 2535.78297 -1065.79599 1671.03798 0.00475 0.00000 0.00000 0.00000 + C 1.80975 1.69189 -0.01193 -0.03295 0.05912 -0.04476 -131.83070 -227.64186 -346.74456 -0.01687 0.00000 0.00000 0.00000 + C 2.69230 2.63783 0.88898 -0.02298 -0.07452 0.02623 -1009.78774 526.86937 -599.30235 0.00887 0.00000 0.00000 0.00000 + C 1.84747 3.55606 1.69493 -0.07821 0.01105 0.04832 590.24146 -364.77055 596.97974 0.00363 0.00000 0.00000 0.00000 + C 2.69494 4.41585 2.58579 -0.02089 0.00457 0.05816 -602.25580 1414.63780 -1267.90323 0.01027 0.00000 0.00000 0.00000 + C 3.68299 1.78435 1.80792 -0.07977 0.03574 -0.00872 -659.37600 267.08470 -902.76615 -0.00179 0.00000 0.00000 0.00000 + C 4.41612 2.77958 2.62830 0.04230 -0.07607 0.08265 -1437.81587 -328.17604 1101.89152 0.01016 0.00000 0.00000 0.00000 + C 3.47459 0.01816 0.02908 0.05177 0.01215 -0.01870 -457.83112 657.16346 -1078.65180 -0.00871 0.00000 0.00000 0.00000 + C 4.45035 0.94204 0.91445 0.05975 -0.04475 -0.05049 -657.27262 1046.39376 -320.73217 0.00695 0.00000 0.00000 0.00000 +16 +time= 814.000 (fs) Energy= -92.27289 (Hartree) Temperature= 964.534 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14981 3.52587 3.62782 0.07973 0.04786 -0.10097 -609.61586 51.03925 899.74489 0.01441 0.00000 0.00000 0.00000 + C 0.83670 4.38167 4.38237 0.02759 0.01435 0.04626 -238.99591 221.72711 -305.52247 -0.00781 0.00000 0.00000 0.00000 + C 0.04918 1.72781 1.80871 0.02264 0.04292 -0.00679 894.60602 -1202.35065 -197.33077 0.00740 0.00000 0.00000 0.00000 + C 0.84721 2.77393 2.73193 0.04747 -0.07110 -0.00676 1497.98319 -272.77917 305.66760 -0.02810 0.00000 0.00000 0.00000 + C 1.74907 -0.01293 1.74699 0.02172 0.02191 0.00486 251.55861 156.51062 -10.53848 0.00329 0.00000 0.00000 0.00000 + C 2.69304 0.90705 2.61754 -0.05225 0.00176 0.05133 763.91097 -560.80245 -27.23874 -0.01292 0.00000 0.00000 0.00000 + C 1.82214 1.81180 3.62191 -0.02224 0.01887 -0.03710 -275.01433 18.20694 230.33038 0.00912 0.00000 0.00000 0.00000 + C 2.73095 2.63213 4.54954 -0.04793 0.00280 -0.04838 2415.93111 -1102.60028 1537.33893 0.00435 0.00000 0.00000 0.00000 + C 1.80707 1.69205 -0.01725 -0.04102 0.06441 -0.04219 -268.03095 16.82248 -531.61029 -0.01801 0.00000 0.00000 0.00000 + C 2.68125 2.64001 0.88407 -0.01937 -0.07750 0.03265 -1104.73750 218.76816 -490.67891 0.01027 0.00000 0.00000 0.00000 + C 1.85014 3.55287 1.70290 -0.08664 0.01838 0.03801 266.91696 -319.07454 796.94766 0.00354 0.00000 0.00000 0.00000 + C 2.68806 4.43019 2.57552 -0.01410 -0.00974 0.06269 -688.57828 1433.53387 -1027.23439 0.00951 0.00000 0.00000 0.00000 + C 3.67310 1.78850 1.79853 -0.07714 0.03386 -0.00097 -989.15266 414.86559 -938.61138 -0.00110 0.00000 0.00000 0.00000 + C 4.40349 2.77316 2.64274 0.05113 -0.06616 0.06111 -1262.88775 -642.68168 1443.78849 0.00875 0.00000 0.00000 0.00000 + C 3.47215 0.02523 0.01752 0.05008 0.00877 -0.00523 -243.71641 707.43271 -1155.77207 -0.00955 0.00000 0.00000 0.00000 + C 4.44625 0.95066 0.90916 0.06014 -0.05120 -0.04942 -410.17723 861.38204 -529.28046 0.00685 0.00000 0.00000 0.00000 +16 +time= 815.000 (fs) Energy= -92.27361 (Hartree) Temperature= 953.999 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15261 3.52836 3.63264 0.08473 0.04272 -0.10583 -279.93157 248.87710 482.53296 0.01210 0.00000 0.00000 0.00000 + C 0.83546 4.38448 4.38123 0.03243 0.00695 0.04651 -124.86438 281.01770 -114.03523 -0.00714 0.00000 0.00000 0.00000 + C 0.05906 1.71756 1.80646 0.02527 0.04916 -0.00277 988.24388 -1024.95206 -225.16440 0.00977 0.00000 0.00000 0.00000 + C 0.86416 2.76826 2.73471 0.03662 -0.06704 -0.00267 1694.28929 -566.81124 277.94933 -0.02906 0.00000 0.00000 0.00000 + C 1.75249 -0.01046 1.74709 0.02163 0.01027 0.01609 341.41532 247.06696 9.79114 0.00288 0.00000 0.00000 0.00000 + C 2.69852 0.90151 2.61939 -0.06008 0.00754 0.04710 547.93381 -553.56016 185.20217 -0.00876 0.00000 0.00000 0.00000 + C 1.81847 1.81277 3.62268 -0.00666 0.01575 -0.03347 -366.91364 96.18799 77.18525 0.00947 0.00000 0.00000 0.00000 + C 2.75313 2.62122 4.56292 -0.06422 0.01661 -0.06260 2217.81651 -1091.07398 1337.53519 0.00348 0.00000 0.00000 0.00000 + C 1.80270 1.69488 -0.02430 -0.04794 0.06631 -0.03650 -437.60161 283.06247 -705.82063 -0.01899 0.00000 0.00000 0.00000 + C 2.66940 2.63900 0.88052 -0.01447 -0.07260 0.03496 -1184.76019 -101.68922 -355.45598 0.01135 0.00000 0.00000 0.00000 + C 1.84922 3.55043 1.71244 -0.09009 0.02276 0.02734 -91.26449 -243.12933 954.35053 0.00295 0.00000 0.00000 0.00000 + C 2.68059 4.44412 2.56784 -0.00638 -0.02231 0.06376 -746.81634 1393.20926 -767.81422 0.00908 0.00000 0.00000 0.00000 + C 3.66002 1.79405 1.78911 -0.07085 0.02790 0.00618 -1308.04379 554.79671 -942.37672 -0.00061 0.00000 0.00000 0.00000 + C 4.39297 2.76399 2.65970 0.05744 -0.05458 0.03663 -1051.43449 -916.27669 1696.67344 0.00765 0.00000 0.00000 0.00000 + C 3.47179 0.03267 0.00575 0.04776 0.00421 0.00940 -36.59961 743.64981 -1177.17003 -0.01074 0.00000 0.00000 0.00000 + C 4.44463 0.95715 0.90183 0.05488 -0.05345 -0.04485 -161.46871 649.62469 -733.38279 0.00657 0.00000 0.00000 0.00000 +16 +time= 816.000 (fs) Energy= -92.27711 (Hartree) Temperature= 982.825 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15190 3.53261 3.63309 0.08515 0.03267 -0.10264 70.38797 425.44546 45.16512 0.00901 0.00000 0.00000 0.00000 + C 0.83555 4.38758 4.38202 0.03666 0.00081 0.04342 9.18449 309.69541 78.46029 -0.00588 0.00000 0.00000 0.00000 + C 0.06999 1.70934 1.80409 0.02494 0.05228 0.00243 1092.71564 -821.74440 -236.41433 0.01118 0.00000 0.00000 0.00000 + C 0.88261 2.75982 2.73738 0.02416 -0.05989 -0.00076 1845.67384 -844.03770 267.08498 -0.02842 0.00000 0.00000 0.00000 + C 1.75680 -0.00757 1.74786 0.02112 -0.00121 0.02675 430.81364 289.48032 76.48481 0.00250 0.00000 0.00000 0.00000 + C 2.70152 0.89629 2.62319 -0.06459 0.01417 0.03984 299.49647 -522.43720 380.13138 -0.00435 0.00000 0.00000 0.00000 + C 1.81452 1.81438 3.62207 0.00916 0.01022 -0.02907 -394.46910 161.26411 -61.01032 0.00977 0.00000 0.00000 0.00000 + C 2.77265 2.61100 4.57371 -0.07725 0.03147 -0.07405 1952.28037 -1022.46115 1078.90393 0.00204 0.00000 0.00000 0.00000 + C 1.79634 1.70046 -0.03287 -0.05276 0.06433 -0.02780 -635.84051 557.18440 -856.55178 -0.01978 0.00000 0.00000 0.00000 + C 2.65696 2.63498 0.87841 -0.00865 -0.06008 0.03311 -1244.60299 -401.90624 -210.74261 0.01164 0.00000 0.00000 0.00000 + C 1.84459 3.54894 1.72312 -0.08844 0.02438 0.01643 -463.74150 -149.08395 1067.56833 0.00233 0.00000 0.00000 0.00000 + C 2.67286 4.45713 2.56280 0.00182 -0.03244 0.06164 -773.21318 1300.93798 -504.01272 0.00877 0.00000 0.00000 0.00000 + C 3.64401 1.80075 1.77994 -0.06093 0.01804 0.01271 -1600.99248 670.08219 -916.64474 -0.00025 0.00000 0.00000 0.00000 + C 4.38484 2.75257 2.67819 0.06042 -0.04156 0.01038 -813.96794 -1141.98466 1848.31326 0.00723 0.00000 0.00000 0.00000 + C 3.47340 0.04028 -0.00563 0.04506 -0.00126 0.02419 160.86641 760.99005 -1138.11078 -0.01179 0.00000 0.00000 0.00000 + C 4.44529 0.96144 0.89264 0.04467 -0.05192 -0.03695 65.40885 428.57539 -918.62483 0.00600 0.00000 0.00000 0.00000 +16 +time= 817.000 (fs) Energy= -92.28231 (Hartree) Temperature= 1042.438 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14768 3.53822 3.62930 0.08155 0.01879 -0.09227 422.29589 560.51151 -379.10500 0.00557 0.00000 0.00000 0.00000 + C 0.83715 4.39071 4.38460 0.04008 -0.00412 0.03728 160.61859 313.03633 258.07975 -0.00416 0.00000 0.00000 0.00000 + C 0.08195 1.70328 1.80183 0.02149 0.05288 0.00821 1195.68990 -605.58926 -226.28749 0.01133 0.00000 0.00000 0.00000 + C 0.90207 2.74891 2.74002 0.01010 -0.04988 -0.00097 1945.41102 -1091.67542 264.04785 -0.02626 0.00000 0.00000 0.00000 + C 1.76198 -0.00472 1.74973 0.02006 -0.01196 0.03578 518.00331 284.48250 187.16995 0.00212 0.00000 0.00000 0.00000 + C 2.70184 0.89165 2.62864 -0.06573 0.02115 0.03018 32.31359 -463.86566 544.93755 -0.00004 0.00000 0.00000 0.00000 + C 1.81096 1.81641 3.62026 0.02460 0.00265 -0.02390 -356.72679 203.53534 -181.10492 0.01009 0.00000 0.00000 0.00000 + C 2.78898 2.60208 4.58144 -0.08642 0.04620 -0.08204 1632.75161 -892.36680 772.84342 -0.00006 0.00000 0.00000 0.00000 + C 1.78780 1.70869 -0.04258 -0.05447 0.05801 -0.01629 -854.13055 823.14754 -971.38463 -0.02009 0.00000 0.00000 0.00000 + C 2.64415 2.62847 0.87767 -0.00284 -0.04124 0.02768 -1280.51391 -650.28993 -73.74758 0.01059 0.00000 0.00000 0.00000 + C 1.83629 3.54846 1.73448 -0.08177 0.02357 0.00539 -829.54263 -48.29487 1135.60571 0.00209 0.00000 0.00000 0.00000 + C 2.66520 4.46880 2.56031 0.00991 -0.03981 0.05691 -765.82575 1166.81086 -249.05175 0.00825 0.00000 0.00000 0.00000 + C 3.62548 1.80820 1.77130 -0.04783 0.00508 0.01873 -1853.04134 744.67828 -864.01673 0.00028 0.00000 0.00000 0.00000 + C 4.37919 2.73944 2.69710 0.05954 -0.02697 -0.01646 -564.30222 -1313.79827 1891.31319 0.00717 0.00000 0.00000 0.00000 + C 3.47687 0.04784 -0.01601 0.04200 -0.00738 0.03793 347.03488 755.77635 -1038.00049 -0.01190 0.00000 0.00000 0.00000 + C 4.44779 0.96358 0.88193 0.03081 -0.04725 -0.02635 249.96438 213.90150 -1071.29883 0.00502 0.00000 0.00000 0.00000 +16 +time= 818.000 (fs) Energy= -92.28767 (Hartree) Temperature= 1114.620 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14009 3.54460 3.62170 0.07495 0.00273 -0.07626 759.19149 638.25437 -760.56046 0.00244 0.00000 0.00000 0.00000 + C 0.84041 4.39367 4.38872 0.04233 -0.00778 0.02873 326.05459 296.08533 412.25448 -0.00211 0.00000 0.00000 0.00000 + C 0.09479 1.69941 1.79991 0.01501 0.05156 0.01387 1284.27731 -386.90062 -192.30288 0.00999 0.00000 0.00000 0.00000 + C 0.92194 2.73593 2.74262 -0.00541 -0.03732 -0.00328 1986.90060 -1297.81757 260.07490 -0.02275 0.00000 0.00000 0.00000 + C 1.76798 -0.00237 1.75308 0.01835 -0.02151 0.04240 600.67396 235.10447 335.15327 0.00180 0.00000 0.00000 0.00000 + C 2.69944 0.88789 2.63534 -0.06350 0.02803 0.01895 -239.74758 -376.34099 669.78680 0.00392 0.00000 0.00000 0.00000 + C 1.80840 1.81856 3.61746 0.03895 -0.00648 -0.01793 -255.29727 214.55575 -279.87890 0.01030 0.00000 0.00000 0.00000 + C 2.80173 2.59506 4.58577 -0.09126 0.05964 -0.08610 1275.16661 -701.28320 433.70653 -0.00271 0.00000 0.00000 0.00000 + C 1.77700 1.71932 -0.05297 -0.05214 0.04730 -0.00244 -1079.63305 1063.08117 -1038.67096 -0.01971 0.00000 0.00000 0.00000 + C 2.63123 2.62027 0.87808 0.00184 -0.01825 0.01958 -1292.53573 -820.74260 40.74713 0.00801 0.00000 0.00000 0.00000 + C 1.82461 3.54895 1.74605 -0.07052 0.02097 -0.00546 -1167.89378 49.24019 1157.93663 0.00237 0.00000 0.00000 0.00000 + C 2.65795 4.47882 2.56018 0.01720 -0.04426 0.05040 -725.14472 1002.26699 -13.69177 0.00729 0.00000 0.00000 0.00000 + C 3.60497 1.81586 1.76343 -0.03243 -0.00963 0.02430 -2051.09550 765.77238 -786.53283 0.00077 0.00000 0.00000 0.00000 + C 4.37601 2.72518 2.71533 0.05462 -0.01076 -0.04262 -318.40476 -1425.21941 1823.28890 0.00727 0.00000 0.00000 0.00000 + C 3.48207 0.05509 -0.02482 0.03856 -0.01396 0.04956 520.41663 725.32094 -881.13602 -0.01077 0.00000 0.00000 0.00000 + C 4.45156 0.96376 0.87012 0.01483 -0.04041 -0.01399 377.07120 18.62281 -1180.17481 0.00389 0.00000 0.00000 0.00000 +16 +time= 819.000 (fs) Energy= -92.29168 (Hartree) Temperature= 1178.501 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.12940 3.55109 3.61094 0.06636 -0.01361 -0.05666 1068.71990 649.56935 -1075.79201 0.00019 0.00000 0.00000 0.00000 + C 0.84542 4.39631 4.39403 0.04309 -0.01029 0.01860 500.70402 263.95295 531.11459 0.00022 0.00000 0.00000 0.00000 + C 0.10825 1.69768 1.79856 0.00589 0.04899 0.01847 1345.97992 -173.70235 -134.85861 0.00745 0.00000 0.00000 0.00000 + C 0.94158 2.72141 2.74508 -0.02194 -0.02266 -0.00747 1964.16051 -1452.07170 246.60183 -0.01888 0.00000 0.00000 0.00000 + C 1.77474 -0.00091 1.75818 0.01569 -0.02953 0.04596 676.19680 146.22207 510.51888 0.00139 0.00000 0.00000 0.00000 + C 2.69442 0.88528 2.64282 -0.05797 0.03387 0.00721 -502.63387 -260.40053 748.21872 0.00712 0.00000 0.00000 0.00000 + C 1.80746 1.82044 3.61392 0.05133 -0.01633 -0.01117 -94.61436 187.79289 -353.94973 0.01044 0.00000 0.00000 0.00000 + C 2.81071 2.59052 4.58655 -0.09142 0.07057 -0.08608 897.50553 -454.65817 77.78637 -0.00580 0.00000 0.00000 0.00000 + C 1.76404 1.73191 -0.06346 -0.04495 0.03226 0.01330 -1295.57597 1258.68139 -1048.67956 -0.01853 0.00000 0.00000 0.00000 + C 2.61837 2.61131 0.87930 0.00463 0.00649 0.00984 -1285.30252 -896.17462 121.76144 0.00444 0.00000 0.00000 0.00000 + C 1.81001 3.55031 1.75741 -0.05545 0.01708 -0.01569 -1459.82242 135.96381 1135.45469 0.00333 0.00000 0.00000 0.00000 + C 2.65140 4.48701 2.56212 0.02309 -0.04586 0.04290 -654.37682 819.30915 194.76866 0.00583 0.00000 0.00000 0.00000 + C 3.58311 1.82312 1.75657 -0.01573 -0.02464 0.02937 -2185.53794 725.98532 -685.98726 0.00097 0.00000 0.00000 0.00000 + C 4.37508 2.71049 2.73180 0.04562 0.00687 -0.06687 -92.92878 -1469.66667 1647.13971 0.00747 0.00000 0.00000 0.00000 + C 3.48886 0.06177 -0.03158 0.03454 -0.02080 0.05829 679.49343 667.61907 -676.13840 -0.00829 0.00000 0.00000 0.00000 + C 4.45594 0.96228 0.85774 -0.00153 -0.03231 -0.00073 438.03259 -148.42197 -1237.95933 0.00265 0.00000 0.00000 0.00000 +16 +time= 820.000 (fs) Energy= -92.29345 (Hartree) Temperature= 1217.635 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11598 3.55703 3.59784 0.05647 -0.02848 -0.03537 1342.77079 593.27685 -1309.84827 -0.00087 0.00000 0.00000 0.00000 + C 0.85221 4.39852 4.40011 0.04205 -0.01181 0.00797 678.52102 221.38052 608.20827 0.00265 0.00000 0.00000 0.00000 + C 0.12195 1.69796 1.79798 -0.00527 0.04572 0.02123 1370.00782 28.83899 -58.30394 0.00408 0.00000 0.00000 0.00000 + C 0.96031 2.70595 2.74724 -0.03852 -0.00679 -0.01299 1873.12881 -1545.80109 215.90473 -0.01553 0.00000 0.00000 0.00000 + C 1.78215 -0.00067 1.76519 0.01192 -0.03580 0.04613 740.74072 24.09018 700.74513 0.00067 0.00000 0.00000 0.00000 + C 2.68699 0.88408 2.65060 -0.04915 0.03793 -0.00392 -742.64270 -120.38015 778.19749 0.00930 0.00000 0.00000 0.00000 + C 1.80863 1.82164 3.60992 0.06069 -0.02587 -0.00387 117.30830 120.26019 -399.95815 0.01064 0.00000 0.00000 0.00000 + C 2.81590 2.58889 4.58377 -0.08691 0.07813 -0.08190 519.20442 -162.91499 -277.93217 -0.00908 0.00000 0.00000 0.00000 + C 1.74923 1.74583 -0.07339 -0.03234 0.01335 0.03029 -1481.73556 1392.02256 -993.49560 -0.01646 0.00000 0.00000 0.00000 + C 2.60571 2.60261 0.88092 0.00542 0.03074 -0.00057 -1266.48509 -869.35522 162.62206 0.00070 0.00000 0.00000 0.00000 + C 1.79312 3.55238 1.76812 -0.03751 0.01245 -0.02487 -1689.41968 206.56280 1070.77168 0.00491 0.00000 0.00000 0.00000 + C 2.64581 4.49331 2.56585 0.02718 -0.04487 0.03529 -559.21475 629.66551 372.31172 0.00408 0.00000 0.00000 0.00000 + C 3.56061 1.82936 1.75093 0.00105 -0.03861 0.03362 -2250.90927 624.08220 -564.35943 0.00080 0.00000 0.00000 0.00000 + C 4.37603 2.69608 2.74551 0.03299 0.02543 -0.08818 95.36917 -1441.27592 1370.86410 0.00773 0.00000 0.00000 0.00000 + C 3.49708 0.06758 -0.03593 0.02962 -0.02760 0.06347 821.97955 581.59430 -434.94286 -0.00479 0.00000 0.00000 0.00000 + C 4.46025 0.95946 0.84534 -0.01667 -0.02379 0.01269 431.37644 -282.04674 -1240.78474 0.00118 0.00000 0.00000 0.00000 +16 +time= 821.000 (fs) Energy= -92.29284 (Hartree) Temperature= 1224.786 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10022 3.56178 3.58328 0.04564 -0.04039 -0.01427 1575.97000 475.50513 -1455.83724 -0.00120 0.00000 0.00000 0.00000 + C 0.86073 4.40025 4.40653 0.03915 -0.01246 -0.00194 852.12607 172.52003 641.42019 0.00491 0.00000 0.00000 0.00000 + C 0.13543 1.70014 1.79827 -0.01767 0.04186 0.02169 1347.95684 217.82568 29.72549 0.00034 0.00000 0.00000 0.00000 + C 0.97745 2.69021 2.74887 -0.05395 0.00906 -0.01903 1713.61141 -1573.89628 162.44376 -0.01262 0.00000 0.00000 0.00000 + C 1.79005 -0.00191 1.77411 0.00687 -0.04007 0.04278 789.74755 -123.94325 891.73572 -0.00032 0.00000 0.00000 0.00000 + C 2.67753 0.88444 2.65823 -0.03696 0.03923 -0.01334 -946.10193 36.39867 762.24877 0.01048 0.00000 0.00000 0.00000 + C 1.81231 1.82177 3.60576 0.06596 -0.03399 0.00364 367.98100 13.25883 -415.69459 0.01083 0.00000 0.00000 0.00000 + C 2.81749 2.59049 4.57761 -0.07787 0.08175 -0.07404 159.60419 160.08001 -616.31604 -0.01220 0.00000 0.00000 0.00000 + C 1.73307 1.76030 -0.08207 -0.01486 -0.00809 0.04757 -1615.72789 1447.17912 -868.01768 -0.01360 0.00000 0.00000 0.00000 + C 2.59326 2.59519 0.88253 0.00481 0.05259 -0.01063 -1244.34575 -742.30354 160.50708 -0.00242 0.00000 0.00000 0.00000 + C 1.77467 3.55496 1.77780 -0.01796 0.00749 -0.03254 -1844.78294 258.00429 968.21998 0.00651 0.00000 0.00000 0.00000 + C 2.64134 4.49775 2.57103 0.02926 -0.04172 0.02812 -447.11748 444.10199 518.45758 0.00228 0.00000 0.00000 0.00000 + C 3.53814 1.83400 1.74668 0.01642 -0.05018 0.03643 -2246.82672 464.39642 -425.12096 0.00001 0.00000 0.00000 0.00000 + C 4.37835 2.68271 2.75558 0.01762 0.04400 -0.10568 231.52119 -1336.15881 1006.55503 0.00822 0.00000 0.00000 0.00000 + C 3.50653 0.07226 -0.03766 0.02349 -0.03384 0.06454 944.18169 467.46668 -172.27998 -0.00088 0.00000 0.00000 0.00000 + C 4.46387 0.95566 0.83346 -0.02922 -0.01542 0.02578 362.20279 -380.43496 -1188.04711 -0.00035 0.00000 0.00000 0.00000 +16 +time= 822.000 (fs) Energy= -92.29053 (Hartree) Temperature= 1204.045 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08257 3.56487 3.56814 0.03397 -0.04828 0.00517 1764.48345 308.56953 -1514.61114 -0.00147 0.00000 0.00000 0.00000 + C 0.87087 4.40146 4.41286 0.03449 -0.01249 -0.01016 1013.82318 121.06088 633.61927 0.00678 0.00000 0.00000 0.00000 + C 0.14817 1.70405 1.79947 -0.03040 0.03740 0.01966 1274.70529 390.95565 119.65017 -0.00353 0.00000 0.00000 0.00000 + C 0.99235 2.67485 2.74971 -0.06695 0.02364 -0.02458 1490.38655 -1536.38922 84.00304 -0.00977 0.00000 0.00000 0.00000 + C 1.79823 -0.00480 1.78480 0.00048 -0.04208 0.03588 817.94467 -289.57548 1068.86073 -0.00138 0.00000 0.00000 0.00000 + C 2.66654 0.88643 2.66530 -0.02145 0.03717 -0.02033 -1099.11961 198.63369 707.34811 0.01080 0.00000 0.00000 0.00000 + C 1.81872 1.82050 3.60176 0.06603 -0.03938 0.01074 640.49847 -127.22390 -400.39349 0.01092 0.00000 0.00000 0.00000 + C 2.81587 2.59547 4.56839 -0.06483 0.08116 -0.06278 -162.53669 498.13124 -922.18369 -0.01485 0.00000 0.00000 0.00000 + C 1.71630 1.77443 -0.08878 0.00615 -0.03025 0.06393 -1677.33610 1413.76120 -671.11695 -0.00998 0.00000 0.00000 0.00000 + C 2.58102 2.58994 0.88370 0.00382 0.07058 -0.01944 -1224.63580 -524.82280 116.80387 -0.00457 0.00000 0.00000 0.00000 + C 1.75548 3.55785 1.78614 0.00212 0.00273 -0.03857 -1919.23633 289.02528 833.91344 0.00748 0.00000 0.00000 0.00000 + C 2.63808 4.50047 2.57738 0.02954 -0.03692 0.02185 -326.34047 271.63511 634.94994 0.00054 0.00000 0.00000 0.00000 + C 3.51635 1.83657 1.74394 0.02903 -0.05800 0.03708 -2179.12683 256.98321 -274.26408 -0.00131 0.00000 0.00000 0.00000 + C 4.38139 2.67117 2.76128 0.00091 0.06120 -0.11863 304.17999 -1154.17537 569.85691 0.00876 0.00000 0.00000 0.00000 + C 3.51694 0.07553 -0.03671 0.01582 -0.03908 0.06114 1041.12461 327.57807 94.78724 0.00320 0.00000 0.00000 0.00000 + C 4.46629 0.95121 0.82264 -0.03824 -0.00755 0.03826 241.18562 -444.14710 -1081.22337 -0.00163 0.00000 0.00000 0.00000 +16 +time= 823.000 (fs) Energy= -92.28771 (Hartree) Temperature= 1168.231 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06352 3.56596 3.55321 0.02145 -0.05182 0.02211 1904.81517 109.01082 -1493.03365 -0.00202 0.00000 0.00000 0.00000 + C 0.88243 4.40215 4.41878 0.02822 -0.01210 -0.01578 1156.29777 69.46016 591.81496 0.00833 0.00000 0.00000 0.00000 + C 0.15966 1.70951 1.80148 -0.04248 0.03206 0.01531 1148.86704 545.61375 201.11860 -0.00723 0.00000 0.00000 0.00000 + C 1.00448 2.66046 2.74953 -0.07640 0.03583 -0.02853 1213.45957 -1438.59516 -17.41088 -0.00717 0.00000 0.00000 0.00000 + C 1.80643 -0.00944 1.79697 -0.00723 -0.04155 0.02562 819.78532 -463.52627 1217.42121 -0.00255 0.00000 0.00000 0.00000 + C 2.65466 0.88995 2.67153 -0.00296 0.03131 -0.02459 -1187.91676 352.33439 623.48141 0.01077 0.00000 0.00000 0.00000 + C 1.82785 1.81760 3.59820 0.06034 -0.04094 0.01679 913.38423 -290.01846 -355.78156 0.01073 0.00000 0.00000 0.00000 + C 2.81156 2.60381 4.55657 -0.04866 0.07644 -0.04884 -430.69554 833.74368 -1181.54784 -0.01684 0.00000 0.00000 0.00000 + C 1.69978 1.78732 -0.09285 0.02833 -0.05057 0.07757 -1652.03451 1288.72579 -406.57931 -0.00594 0.00000 0.00000 0.00000 + C 2.56893 2.58761 0.88406 0.00363 0.08362 -0.02608 -1208.95959 -232.96114 36.62813 -0.00536 0.00000 0.00000 0.00000 + C 1.73637 3.56085 1.79288 0.02153 -0.00162 -0.04290 -1910.60140 300.36623 674.63830 0.00769 0.00000 0.00000 0.00000 + C 2.63603 4.50166 2.58464 0.02838 -0.03107 0.01674 -204.32601 119.01048 725.49188 -0.00107 0.00000 0.00000 0.00000 + C 3.49575 1.83674 1.74273 0.03782 -0.06116 0.03487 -2059.24278 17.21786 -120.75437 -0.00301 0.00000 0.00000 0.00000 + C 4.38447 2.66216 2.76207 -0.01507 0.07485 -0.12587 307.82683 -901.08590 79.59364 0.00913 0.00000 0.00000 0.00000 + C 3.52800 0.07719 -0.03323 0.00659 -0.04271 0.05323 1106.39730 166.02207 347.76120 0.00719 0.00000 0.00000 0.00000 + C 4.46712 0.94646 0.81342 -0.04333 -0.00049 0.04999 82.94335 -475.31829 -922.84171 -0.00264 0.00000 0.00000 0.00000 +16 +time= 824.000 (fs) Energy= -92.28562 (Hartree) Temperature= 1134.194 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04359 3.56491 3.53919 0.00837 -0.05135 0.03603 1993.43883 -105.25837 -1401.53087 -0.00318 0.00000 0.00000 0.00000 + C 0.89516 4.40235 4.42405 0.02071 -0.01138 -0.01834 1272.93194 19.43315 526.67466 0.00971 0.00000 0.00000 0.00000 + C 0.16939 1.71629 1.80413 -0.05322 0.02563 0.00910 973.19495 678.13566 264.48846 -0.01026 0.00000 0.00000 0.00000 + C 1.01346 2.64756 2.74818 -0.08131 0.04471 -0.03012 897.55711 -1290.46717 -135.29368 -0.00469 0.00000 0.00000 0.00000 + C 1.81432 -0.01579 1.81021 -0.01577 -0.03810 0.01243 789.83875 -635.32909 1323.42103 -0.00392 0.00000 0.00000 0.00000 + C 2.64266 0.89477 2.67675 0.01776 0.02156 -0.02631 -1200.20104 481.75378 521.88437 0.01094 0.00000 0.00000 0.00000 + C 1.83948 1.81301 3.59534 0.04855 -0.03802 0.02129 1162.81217 -459.29575 -286.25435 0.01003 0.00000 0.00000 0.00000 + C 2.80524 2.61530 4.54274 -0.03051 0.06766 -0.03292 -631.94470 1149.77645 -1383.40844 -0.01795 0.00000 0.00000 0.00000 + C 1.68443 1.79812 -0.09371 0.04860 -0.06642 0.08609 -1534.92944 1079.63134 -85.75794 -0.00208 0.00000 0.00000 0.00000 + C 2.55699 2.58874 0.88335 0.00517 0.09097 -0.02978 -1193.98836 112.73258 -71.09927 -0.00484 0.00000 0.00000 0.00000 + C 1.71816 3.56379 1.79786 0.03916 -0.00517 -0.04555 -1821.61439 293.63438 497.37597 0.00699 0.00000 0.00000 0.00000 + C 2.63516 4.50156 2.59258 0.02616 -0.02468 0.01282 -87.01542 -9.46450 794.81247 -0.00229 0.00000 0.00000 0.00000 + C 3.47672 1.83439 1.74296 0.04245 -0.05920 0.02942 -1902.92848 -235.68756 23.52569 -0.00509 0.00000 0.00000 0.00000 + C 4.38692 2.65624 2.75767 -0.02804 0.08264 -0.12615 245.46875 -591.63419 -440.71153 0.00942 0.00000 0.00000 0.00000 + C 3.53934 0.07709 -0.02755 -0.00405 -0.04419 0.04102 1133.60995 -10.57986 567.95218 0.01045 0.00000 0.00000 0.00000 + C 4.46615 0.94169 0.80626 -0.04443 0.00554 0.06072 -96.23062 -477.38085 -716.07875 -0.00327 0.00000 0.00000 0.00000 +16 +time= 825.000 (fs) Energy= -92.28499 (Hartree) Temperature= 1115.716 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02331 3.56173 3.52667 -0.00474 -0.04743 0.04677 2028.14917 -317.61309 -1252.51827 -0.00497 0.00000 0.00000 0.00000 + C 0.90874 4.40207 4.42856 0.01222 -0.01049 -0.01777 1358.66509 -27.65392 450.93160 0.01089 0.00000 0.00000 0.00000 + C 0.17693 1.72413 1.80715 -0.06199 0.01806 0.00160 753.26562 784.03873 302.16238 -0.01218 0.00000 0.00000 0.00000 + C 1.01907 2.63650 2.74558 -0.08124 0.04983 -0.02921 561.48631 -1105.68429 -259.74829 -0.00227 0.00000 0.00000 0.00000 + C 1.82157 -0.02372 1.82395 -0.02446 -0.03161 -0.00297 724.74182 -792.91768 1374.89261 -0.00541 0.00000 0.00000 0.00000 + C 2.63139 0.90048 2.68088 0.03946 0.00842 -0.02597 -1126.66489 570.85690 413.14933 0.01157 0.00000 0.00000 0.00000 + C 1.85311 1.80684 3.59336 0.03117 -0.03060 0.02405 1363.63033 -616.56267 -198.16926 0.00898 0.00000 0.00000 0.00000 + C 2.79766 2.62960 4.52754 -0.01157 0.05513 -0.01572 -757.99548 1429.48368 -1519.44025 -0.01819 0.00000 0.00000 0.00000 + C 1.67109 1.80617 -0.09100 0.06421 -0.07557 0.08748 -1333.87641 804.97769 270.24461 0.00111 0.00000 0.00000 0.00000 + C 2.54526 2.59363 0.88141 0.00906 0.09241 -0.03018 -1172.53333 488.80396 -194.15519 -0.00367 0.00000 0.00000 0.00000 + C 1.70156 3.56651 1.80095 0.05399 -0.00760 -0.04646 -1659.59435 272.18291 309.11366 0.00584 0.00000 0.00000 0.00000 + C 2.63538 4.50045 2.60106 0.02336 -0.01825 0.01009 21.23685 -111.54647 847.87005 -0.00325 0.00000 0.00000 0.00000 + C 3.45945 1.82958 1.74442 0.04334 -0.05216 0.02086 -1727.31822 -480.49428 145.23977 -0.00736 0.00000 0.00000 0.00000 + C 4.38822 2.65374 2.74804 -0.03599 0.08250 -0.11825 129.65073 -250.00595 -962.22249 0.00962 0.00000 0.00000 0.00000 + C 3.55051 0.07515 -0.02018 -0.01541 -0.04306 0.02516 1116.97956 -193.32782 737.59915 0.01273 0.00000 0.00000 0.00000 + C 4.46336 0.93714 0.80161 -0.04205 0.01051 0.07014 -279.82279 -454.53770 -464.94942 -0.00344 0.00000 0.00000 0.00000 +16 +time= 826.000 (fs) Energy= -92.28561 (Hartree) Temperature= 1116.714 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00322 3.55659 3.51608 -0.01728 -0.04071 0.05467 2008.69943 -513.73679 -1059.04145 -0.00723 0.00000 0.00000 0.00000 + C 0.92284 4.40136 4.43233 0.00295 -0.00960 -0.01433 1409.37316 -71.06323 377.53961 0.01178 0.00000 0.00000 0.00000 + C 0.18190 1.73272 1.81024 -0.06841 0.00960 -0.00645 497.14281 858.67497 308.88201 -0.01291 0.00000 0.00000 0.00000 + C 1.02133 2.62750 2.74178 -0.07633 0.05115 -0.02604 225.77597 -899.69228 -380.42326 -0.00016 0.00000 0.00000 0.00000 + C 1.82781 -0.03296 1.83758 -0.03229 -0.02188 -0.01962 623.75873 -923.62045 1362.71874 -0.00695 0.00000 0.00000 0.00000 + C 2.62176 0.90653 2.68394 0.06026 -0.00734 -0.02435 -963.35505 605.64496 305.88124 0.01287 0.00000 0.00000 0.00000 + C 1.86804 1.79941 3.59237 0.00960 -0.01931 0.02530 1492.67931 -743.08995 -98.64679 0.00772 0.00000 0.00000 0.00000 + C 2.78960 2.64617 4.51170 0.00672 0.03907 0.00204 -805.67297 1657.39203 -1584.35081 -0.01764 0.00000 0.00000 0.00000 + C 1.66041 1.81109 -0.08468 0.07340 -0.07686 0.08068 -1068.24638 492.51558 632.04347 0.00370 0.00000 0.00000 0.00000 + C 2.53391 2.60234 0.87822 0.01514 0.08803 -0.02750 -1134.90236 870.86632 -318.84214 -0.00242 0.00000 0.00000 0.00000 + C 1.68720 3.56892 1.80212 0.06544 -0.00855 -0.04559 -1436.18970 240.71846 117.12277 0.00489 0.00000 0.00000 0.00000 + C 2.63656 4.49858 2.60996 0.02023 -0.01215 0.00833 117.98827 -187.01547 889.69754 -0.00436 0.00000 0.00000 0.00000 + C 3.44397 1.82262 1.74673 0.04144 -0.04064 0.00981 -1547.97996 -696.17515 231.56044 -0.00962 0.00000 0.00000 0.00000 + C 4.38803 2.65466 2.73353 -0.03823 0.07356 -0.10169 -18.99754 91.05128 -1451.02785 0.00947 0.00000 0.00000 0.00000 + C 3.56104 0.07144 -0.01176 -0.02662 -0.03893 0.00673 1053.42783 -371.37567 841.73364 0.01422 0.00000 0.00000 0.00000 + C 4.45882 0.93303 0.79986 -0.03687 0.01418 0.07770 -453.50154 -411.09462 -174.84714 -0.00337 0.00000 0.00000 0.00000 +16 +time= 827.000 (fs) Energy= -92.28644 (Hartree) Temperature= 1128.488 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01615 3.54977 3.50775 -0.02863 -0.03171 0.06010 1937.48129 -681.96285 -832.93408 -0.00936 0.00000 0.00000 0.00000 + C 0.93706 4.40025 4.43552 -0.00680 -0.00895 -0.00851 1421.79170 -110.67219 318.36614 0.01229 0.00000 0.00000 0.00000 + C 0.18404 1.74170 1.81306 -0.07238 0.00075 -0.01440 214.49469 898.47331 282.27822 -0.01271 0.00000 0.00000 0.00000 + C 1.02044 2.62062 2.73690 -0.06723 0.04908 -0.02143 -89.60773 -688.12241 -488.02526 0.00155 0.00000 0.00000 0.00000 + C 1.83271 -0.04310 1.85040 -0.03813 -0.00922 -0.03652 490.48693 -1013.98437 1281.67669 -0.00832 0.00000 0.00000 0.00000 + C 2.61462 0.91229 2.68600 0.07845 -0.02444 -0.02196 -714.00878 575.40604 205.26706 0.01471 0.00000 0.00000 0.00000 + C 1.88337 1.79118 3.59243 -0.01415 -0.00541 0.02541 1532.58601 -822.82215 6.02864 0.00637 0.00000 0.00000 0.00000 + C 2.78183 2.66436 4.49594 0.02288 0.01997 0.01960 -777.68106 1819.00944 -1575.83869 -0.01655 0.00000 0.00000 0.00000 + C 1.65276 1.81284 -0.07503 0.07625 -0.07089 0.06600 -764.55741 174.82331 965.70100 0.00586 0.00000 0.00000 0.00000 + C 2.52319 2.61468 0.87390 0.02281 0.07844 -0.02252 -1072.07250 1234.94372 -432.45904 -0.00163 0.00000 0.00000 0.00000 + C 1.67555 3.57097 1.80141 0.07320 -0.00787 -0.04274 -1165.38962 205.47347 -71.27020 0.00457 0.00000 0.00000 0.00000 + C 2.63857 4.49621 2.61920 0.01694 -0.00666 0.00726 201.86528 -237.14977 924.23311 -0.00566 0.00000 0.00000 0.00000 + C 3.43021 1.81398 1.74945 0.03807 -0.02560 -0.00271 -1376.43031 -864.09907 272.21598 -0.01172 0.00000 0.00000 0.00000 + C 4.38626 2.65861 2.71482 -0.03561 0.05662 -0.07726 -176.83423 395.28011 -1871.37686 0.00868 0.00000 0.00000 0.00000 + C 3.57048 0.06612 -0.00306 -0.03650 -0.03165 -0.01282 943.59074 -532.22403 869.65749 0.01521 0.00000 0.00000 0.00000 + C 4.45276 0.92951 0.80132 -0.02983 0.01642 0.08264 -605.71500 -352.37257 146.47981 -0.00327 0.00000 0.00000 0.00000 +16 +time= 828.000 (fs) Energy= -92.28617 (Hartree) Temperature= 1134.084 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03435 3.54164 3.50190 -0.03859 -0.02093 0.06335 1819.28401 -812.77552 -584.46900 -0.01088 0.00000 0.00000 0.00000 + C 0.95099 4.39878 4.43835 -0.01668 -0.00873 -0.00088 1393.84110 -147.37711 283.14596 0.01237 0.00000 0.00000 0.00000 + C 0.18320 1.75072 1.81529 -0.07382 -0.00787 -0.02162 -84.60772 901.84780 222.72050 -0.01185 0.00000 0.00000 0.00000 + C 1.01676 2.61577 2.73113 -0.05503 0.04430 -0.01639 -367.39218 -484.91458 -576.68055 0.00296 0.00000 0.00000 0.00000 + C 1.83604 -0.05361 1.86170 -0.04090 0.00571 -0.05255 333.02135 -1051.81175 1130.64392 -0.00914 0.00000 0.00000 0.00000 + C 2.61072 0.91703 2.68714 0.09220 -0.04132 -0.01893 -389.48141 474.64259 114.44111 0.01682 0.00000 0.00000 0.00000 + C 1.89811 1.78273 3.59354 -0.03743 0.00935 0.02467 1474.26214 -844.91205 111.06746 0.00479 0.00000 0.00000 0.00000 + C 2.77500 2.68338 4.48099 0.03528 -0.00107 0.03591 -682.92069 1901.87611 -1494.84195 -0.01535 0.00000 0.00000 0.00000 + C 1.64827 1.81166 -0.06264 0.07420 -0.05947 0.04528 -449.12139 -117.97697 1238.53528 0.00791 0.00000 0.00000 0.00000 + C 2.51342 2.63028 0.86864 0.03119 0.06455 -0.01639 -977.60086 1559.52928 -525.59965 -0.00188 0.00000 0.00000 0.00000 + C 1.66692 3.57270 1.79893 0.07722 -0.00558 -0.03773 -862.59077 173.21594 -248.02912 0.00512 0.00000 0.00000 0.00000 + C 2.64130 4.49356 2.62874 0.01355 -0.00195 0.00644 272.08762 -264.39105 954.21519 -0.00699 0.00000 0.00000 0.00000 + C 3.41802 1.80428 1.75206 0.03458 -0.00845 -0.01546 -1218.86177 -969.66187 260.96340 -0.01351 0.00000 0.00000 0.00000 + C 4.38302 2.66490 2.69291 -0.03021 0.03384 -0.04730 -323.88043 629.68499 -2190.85430 0.00694 0.00000 0.00000 0.00000 + C 3.57841 0.05949 0.00510 -0.04389 -0.02121 -0.03201 792.84948 -662.78953 816.62153 0.01600 0.00000 0.00000 0.00000 + C 4.44547 0.92667 0.80620 -0.02194 0.01705 0.08416 -728.88849 -284.18631 488.12022 -0.00329 0.00000 0.00000 0.00000 +16 +time= 829.000 (fs) Energy= -92.28402 (Hartree) Temperature= 1118.683 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05094 3.53266 3.49867 -0.04690 -0.00896 0.06457 1659.80451 -898.83707 -322.69155 -0.01176 0.00000 0.00000 0.00000 + C 0.96424 4.39695 4.44114 -0.02627 -0.00895 0.00774 1324.95451 -183.01594 279.35249 0.01232 0.00000 0.00000 0.00000 + C 0.17930 1.75942 1.81662 -0.07282 -0.01566 -0.02744 -389.73250 869.75210 133.19266 -0.01061 0.00000 0.00000 0.00000 + C 1.01081 2.61276 2.72469 -0.04097 0.03759 -0.01177 -594.83364 -301.31097 -644.59635 0.00427 0.00000 0.00000 0.00000 + C 1.83768 -0.06389 1.87084 -0.04013 0.02207 -0.06674 164.00321 -1027.75094 913.22871 -0.00937 0.00000 0.00000 0.00000 + C 2.61064 0.92008 2.68750 0.09999 -0.05629 -0.01496 -8.21984 304.27812 36.04134 0.01874 0.00000 0.00000 0.00000 + C 1.91130 1.77467 3.59567 -0.05786 0.02305 0.02310 1319.55788 -805.79270 212.92965 0.00283 0.00000 0.00000 0.00000 + C 2.76963 2.70236 4.46753 0.04283 -0.02303 0.05000 -536.99830 1897.92644 -1346.52127 -0.01424 0.00000 0.00000 0.00000 + C 1.64685 1.80803 -0.04839 0.06919 -0.04500 0.02118 -142.27184 -363.38234 1425.60584 0.00982 0.00000 0.00000 0.00000 + C 2.50493 2.64855 0.86271 0.03939 0.04743 -0.01027 -848.59422 1826.85976 -593.50587 -0.00308 0.00000 0.00000 0.00000 + C 1.66149 3.57421 1.79489 0.07764 -0.00191 -0.03027 -543.23545 150.61739 -404.14950 0.00638 0.00000 0.00000 0.00000 + C 2.64458 4.49084 2.63855 0.01007 0.00186 0.00550 328.17300 -272.00219 980.68956 -0.00831 0.00000 0.00000 0.00000 + C 3.40726 1.79424 1.75403 0.03199 0.00941 -0.02717 -1075.80738 -1004.14843 196.89616 -0.01465 0.00000 0.00000 0.00000 + C 4.37853 2.67261 2.66905 -0.02436 0.00825 -0.01501 -448.70504 770.07459 -2386.55310 0.00424 0.00000 0.00000 0.00000 + C 3.58452 0.05199 0.01195 -0.04790 -0.00794 -0.04921 611.45789 -750.02671 684.13898 0.01690 0.00000 0.00000 0.00000 + C 4.43728 0.92453 0.81456 -0.01399 0.01604 0.08157 -819.55282 -213.24112 835.94223 -0.00349 0.00000 0.00000 0.00000 +16 +time= 830.000 (fs) Energy= -92.28022 (Hartree) Temperature= 1078.302 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06560 3.52330 3.49812 -0.05332 0.00365 0.06376 1465.90277 -935.35144 -55.92275 -0.01201 0.00000 0.00000 0.00000 + C 0.97641 4.39476 4.44425 -0.03530 -0.00947 0.01647 1216.35760 -219.48882 311.14760 0.01220 0.00000 0.00000 0.00000 + C 0.17239 1.76747 1.81681 -0.06952 -0.02205 -0.03155 -690.79443 805.52040 19.51478 -0.00938 0.00000 0.00000 0.00000 + C 1.00317 2.61130 2.71775 -0.02627 0.02976 -0.00823 -764.19490 -145.37366 -693.48892 0.00570 0.00000 0.00000 0.00000 + C 1.83767 -0.07325 1.87721 -0.03575 0.03859 -0.07813 -1.87414 -935.98933 637.09633 -0.00900 0.00000 0.00000 0.00000 + C 2.61469 0.92080 2.68724 0.10102 -0.06772 -0.00954 405.22132 72.08971 -26.01869 0.02008 0.00000 0.00000 0.00000 + C 1.92211 1.76758 3.59875 -0.07360 0.03405 0.02039 1080.34104 -709.96560 308.21867 0.00022 0.00000 0.00000 0.00000 + C 2.76603 2.72039 4.45613 0.04515 -0.04476 0.06114 -359.89476 1803.25173 -1140.01877 -0.01323 0.00000 0.00000 0.00000 + C 1.64828 1.80254 -0.03326 0.06280 -0.02965 -0.00325 143.83040 -548.89208 1512.98125 0.01149 0.00000 0.00000 0.00000 + C 2.49808 2.66878 0.85634 0.04673 0.02793 -0.00502 -685.72160 2023.46933 -636.18563 -0.00499 0.00000 0.00000 0.00000 + C 1.65927 3.57564 1.78959 0.07475 0.00280 -0.02034 -222.18453 143.26524 -529.50690 0.00792 0.00000 0.00000 0.00000 + C 2.64828 4.48820 2.64858 0.00657 0.00474 0.00407 369.82526 -263.78328 1003.23403 -0.00930 0.00000 0.00000 0.00000 + C 3.39783 1.78459 1.75488 0.03080 0.02635 -0.03665 -943.50486 -964.72763 84.34424 -0.01492 0.00000 0.00000 0.00000 + C 4.37304 2.68065 2.64456 -0.01945 -0.01703 0.01615 -549.41049 804.68983 -2448.84441 0.00065 0.00000 0.00000 0.00000 + C 3.58865 0.04417 0.01675 -0.04812 0.00719 -0.06302 413.45502 -782.33715 480.47491 0.01813 0.00000 0.00000 0.00000 + C 4.42851 0.92307 0.82629 -0.00663 0.01369 0.07453 -877.35370 -146.37725 1172.97426 -0.00353 0.00000 0.00000 0.00000 +16 +time= 831.000 (fs) Energy= -92.27593 (Hartree) Temperature= 1022.477 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07806 3.51411 3.50019 -0.05774 0.01606 0.06089 1245.47212 -919.75464 207.48953 -0.01166 0.00000 0.00000 0.00000 + C 0.98711 4.39217 4.44804 -0.04336 -0.00982 0.02420 1070.46266 -258.13219 379.03667 0.01195 0.00000 0.00000 0.00000 + C 0.16261 1.77462 1.81570 -0.06420 -0.02672 -0.03348 -978.18904 714.83545 -111.13181 -0.00849 0.00000 0.00000 0.00000 + C 0.99444 2.61109 2.71047 -0.01210 0.02153 -0.00579 -872.78658 -21.81822 -727.71017 0.00734 0.00000 0.00000 0.00000 + C 1.83617 -0.08101 1.88035 -0.02845 0.05379 -0.08573 -149.63111 -775.92933 313.88613 -0.00814 0.00000 0.00000 0.00000 + C 2.62292 0.91872 2.68658 0.09519 -0.07438 -0.00254 822.91349 -207.40933 -65.67383 0.02058 0.00000 0.00000 0.00000 + C 1.92987 1.76189 3.60268 -0.08361 0.04131 0.01625 776.09686 -568.69598 392.31526 -0.00310 0.00000 0.00000 0.00000 + C 2.76430 2.73658 4.44725 0.04250 -0.06500 0.06868 -173.19415 1618.69558 -887.42842 -0.01220 0.00000 0.00000 0.00000 + C 1.65232 1.79583 -0.01826 0.05595 -0.01511 -0.02545 403.50116 -671.00378 1499.35815 0.01273 0.00000 0.00000 0.00000 + C 2.49315 2.69018 0.84977 0.05274 0.00727 -0.00116 -492.46587 2139.45728 -657.15548 -0.00736 0.00000 0.00000 0.00000 + C 1.66013 3.57720 1.78345 0.06901 0.00795 -0.00822 86.92636 155.33499 -613.78629 0.00948 0.00000 0.00000 0.00000 + C 2.65225 4.48577 2.65878 0.00298 0.00675 0.00184 397.01733 -243.67371 1019.86279 -0.00953 0.00000 0.00000 0.00000 + C 3.38967 1.77604 1.75420 0.03111 0.04094 -0.04294 -816.12757 -855.29515 -67.40009 -0.01467 0.00000 0.00000 0.00000 + C 4.36674 2.68800 2.62073 -0.01589 -0.03934 0.04299 -629.78608 734.77775 -2382.28142 -0.00316 0.00000 0.00000 0.00000 + C 3.59080 0.03664 0.01895 -0.04467 0.02273 -0.07216 214.52697 -752.10303 219.70202 0.01947 0.00000 0.00000 0.00000 + C 4.41946 0.92218 0.84110 0.00001 0.01035 0.06297 -904.73655 -89.28569 1480.91696 -0.00324 0.00000 0.00000 0.00000 +16 +time= 832.000 (fs) Energy= -92.27270 (Hartree) Temperature= 970.240 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08813 3.50558 3.50478 -0.05994 0.02735 0.05590 1006.88133 -852.91357 459.16050 -0.01079 0.00000 0.00000 0.00000 + C 0.99603 4.38919 4.45283 -0.05011 -0.00933 0.02978 891.31541 -298.30339 478.99975 0.01151 0.00000 0.00000 0.00000 + C 0.15018 1.78067 1.81321 -0.05706 -0.02954 -0.03295 -1243.49099 604.77938 -249.63767 -0.00799 0.00000 0.00000 0.00000 + C 0.98522 2.61176 2.70296 0.00057 0.01354 -0.00416 -922.68697 67.65399 -751.75038 0.00934 0.00000 0.00000 0.00000 + C 1.83350 -0.08654 1.87994 -0.01939 0.06586 -0.08886 -267.11001 -553.09987 -40.65197 -0.00663 0.00000 0.00000 0.00000 + C 2.63509 0.91358 2.68582 0.08320 -0.07553 0.00571 1216.60449 -514.49181 -76.27904 0.02016 0.00000 0.00000 0.00000 + C 1.93417 1.75791 3.60727 -0.08770 0.04442 0.01077 430.56341 -397.47100 459.42146 -0.00702 0.00000 0.00000 0.00000 + C 2.76432 2.75008 4.44122 0.03573 -0.08245 0.07200 2.66463 1350.39089 -603.55430 -0.01111 0.00000 0.00000 0.00000 + C 1.65867 1.78850 -0.00432 0.04889 -0.00254 -0.04353 634.97743 -733.04085 1394.02551 0.01316 0.00000 0.00000 0.00000 + C 2.49041 2.71188 0.84315 0.05711 -0.01326 0.00112 -274.26871 2169.93872 -662.04140 -0.00966 0.00000 0.00000 0.00000 + C 1.66386 3.57908 1.77697 0.06092 0.01295 0.00553 372.40214 188.64400 -647.85684 0.01061 0.00000 0.00000 0.00000 + C 2.65634 4.48361 2.66906 -0.00058 0.00802 -0.00131 409.45643 -215.32319 1027.39121 -0.00888 0.00000 0.00000 0.00000 + C 3.38279 1.76918 1.75175 0.03249 0.05213 -0.04531 -687.34654 -685.58763 -245.03438 -0.01406 0.00000 0.00000 0.00000 + C 4.35979 2.69373 2.59869 -0.01291 -0.05683 0.06372 -695.34087 572.57534 -2204.64021 -0.00691 0.00000 0.00000 0.00000 + C 3.59110 0.03007 0.01816 -0.03837 0.03686 -0.07575 29.95582 -657.70565 -78.73117 0.02063 0.00000 0.00000 0.00000 + C 4.41041 0.92172 0.85851 0.00604 0.00682 0.04730 -904.57700 -46.04536 1741.17892 -0.00237 0.00000 0.00000 0.00000 +16 +time= 833.000 (fs) Energy= -92.27185 (Hartree) Temperature= 941.729 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09572 3.49818 3.51168 -0.05982 0.03665 0.04887 759.35018 -739.43191 690.29687 -0.00958 0.00000 0.00000 0.00000 + C 1.00287 4.38583 4.45886 -0.05516 -0.00732 0.03220 684.43252 -336.49557 602.15123 0.01078 0.00000 0.00000 0.00000 + C 0.13538 1.78550 1.80935 -0.04818 -0.03062 -0.02987 -1479.10585 483.03711 -385.85746 -0.00769 0.00000 0.00000 0.00000 + C 0.97602 2.61300 2.69527 0.01108 0.00633 -0.00270 -920.05176 124.03817 -768.95398 0.01170 0.00000 0.00000 0.00000 + C 1.83003 -0.08934 1.87586 -0.00989 0.07324 -0.08680 -347.00149 -280.38227 -408.03057 -0.00443 0.00000 0.00000 0.00000 + C 2.65070 0.90532 2.68529 0.06633 -0.07103 0.01424 1560.87630 -826.38734 -52.68094 0.01897 0.00000 0.00000 0.00000 + C 1.93486 1.75578 3.61231 -0.08648 0.04377 0.00440 68.25200 -213.42351 503.96992 -0.01129 0.00000 0.00000 0.00000 + C 2.76583 2.76018 4.43816 0.02600 -0.09563 0.07058 150.67272 1009.90334 -305.87138 -0.01004 0.00000 0.00000 0.00000 + C 1.66704 1.78107 0.00782 0.04143 0.00768 -0.05649 837.41182 -743.12418 1214.04477 0.01275 0.00000 0.00000 0.00000 + C 2.49003 2.73303 0.83658 0.05979 -0.03258 0.00209 -37.85789 2115.52626 -657.39856 -0.01140 0.00000 0.00000 0.00000 + C 1.67010 3.58151 1.77072 0.05108 0.01714 0.01997 624.54841 242.57126 -624.97503 0.01084 0.00000 0.00000 0.00000 + C 2.66041 4.48180 2.67928 -0.00410 0.00874 -0.00557 407.33053 -181.77422 1021.98085 -0.00737 0.00000 0.00000 0.00000 + C 3.37726 1.76449 1.74743 0.03431 0.05912 -0.04327 -552.71687 -469.66471 -432.34993 -0.01317 0.00000 0.00000 0.00000 + C 4.35231 2.69711 2.57928 -0.00942 -0.06842 0.07771 -748.41367 337.99849 -1941.17807 -0.01061 0.00000 0.00000 0.00000 + C 3.58982 0.02502 0.01424 -0.03035 0.04769 -0.07318 -128.41198 -504.92670 -391.89969 0.02132 0.00000 0.00000 0.00000 + C 4.40162 0.92154 0.87788 0.01181 0.00381 0.02799 -879.31497 -17.46422 1936.75196 -0.00077 0.00000 0.00000 0.00000 +16 +time= 834.000 (fs) Energy= -92.27383 (Hartree) Temperature= 949.231 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10084 3.49231 3.52061 -0.05732 0.04318 0.03976 512.40394 -587.52572 892.31988 -0.00810 0.00000 0.00000 0.00000 + C 1.00744 4.38216 4.46621 -0.05835 -0.00310 0.03055 456.76507 -366.38113 735.23819 0.00985 0.00000 0.00000 0.00000 + C 0.11861 1.78907 1.80425 -0.03761 -0.03032 -0.02426 -1677.89229 356.78867 -509.39134 -0.00745 0.00000 0.00000 0.00000 + C 0.96728 2.61451 2.68747 0.01900 0.00039 -0.00082 -873.84947 150.59374 -780.16441 0.01405 0.00000 0.00000 0.00000 + C 1.82615 -0.08912 1.86819 -0.00105 0.07460 -0.07922 -387.47815 22.81318 -766.94286 -0.00186 0.00000 0.00000 0.00000 + C 2.66905 0.89412 2.68536 0.04595 -0.06111 0.02177 1835.53508 -1119.67708 6.16827 0.01716 0.00000 0.00000 0.00000 + C 1.93197 1.75546 3.61753 -0.08072 0.03984 -0.00200 -288.88512 -32.07345 522.10940 -0.01542 0.00000 0.00000 0.00000 + C 2.76842 2.76633 4.43802 0.01437 -0.10332 0.06396 258.57561 614.89080 -14.11554 -0.00901 0.00000 0.00000 0.00000 + C 1.67713 1.77396 0.01762 0.03325 0.01541 -0.06401 1009.12613 -711.01155 980.43313 0.01171 0.00000 0.00000 0.00000 + C 2.49213 2.75284 0.83009 0.06078 -0.04972 0.00219 209.75696 1981.21162 -648.79133 -0.01253 0.00000 0.00000 0.00000 + C 1.67847 3.58465 1.76530 0.04022 0.01990 0.03396 836.14631 313.79264 -542.44532 0.01030 0.00000 0.00000 0.00000 + C 2.66432 4.48034 2.68926 -0.00752 0.00926 -0.01101 390.78744 -145.27597 998.89914 -0.00523 0.00000 0.00000 0.00000 + C 3.37316 1.76224 1.74132 0.03598 0.06159 -0.03688 -410.44339 -224.88234 -611.28637 -0.01207 0.00000 0.00000 0.00000 + C 4.34444 2.69766 2.56308 -0.00425 -0.07369 0.08485 -786.95019 55.47463 -1619.93420 -0.01395 0.00000 0.00000 0.00000 + C 3.58728 0.02194 0.00730 -0.02163 0.05360 -0.06445 -253.50859 -307.38900 -694.52837 0.02145 0.00000 0.00000 0.00000 + C 4.39332 0.92153 0.89840 0.01769 0.00214 0.00590 -830.08936 -1.34903 2052.43173 0.00107 0.00000 0.00000 0.00000 +16 +time= 835.000 (fs) Energy= -92.27797 (Hartree) Temperature= 991.492 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10360 3.48822 3.53117 -0.05231 0.04646 0.02883 275.72648 -408.65334 1056.62164 -0.00627 0.00000 0.00000 0.00000 + C 1.00960 4.37837 4.47482 -0.05976 0.00363 0.02454 215.82195 -378.85213 861.46127 0.00865 0.00000 0.00000 0.00000 + C 0.10028 1.79138 1.79816 -0.02537 -0.02915 -0.01628 -1833.06654 231.76242 -609.77616 -0.00718 0.00000 0.00000 0.00000 + C 0.95933 2.61604 2.67963 0.02432 -0.00410 0.00199 -794.97150 152.54480 -783.64903 0.01587 0.00000 0.00000 0.00000 + C 1.82224 -0.08580 1.85724 0.00654 0.06924 -0.06608 -391.50348 331.59195 -1094.56728 0.00100 0.00000 0.00000 0.00000 + C 2.68931 0.88040 2.68632 0.02324 -0.04645 0.02680 2025.84295 -1371.99199 96.08409 0.01482 0.00000 0.00000 0.00000 + C 1.92574 1.75679 3.62267 -0.07163 0.03341 -0.00766 -622.31062 132.99584 513.77985 -0.01875 0.00000 0.00000 0.00000 + C 2.77160 2.76821 4.44052 0.00165 -0.10451 0.05213 318.29053 188.07309 250.27086 -0.00799 0.00000 0.00000 0.00000 + C 1.68860 1.76749 0.02478 0.02396 0.02090 -0.06638 1146.90295 -646.94487 715.71286 0.01036 0.00000 0.00000 0.00000 + C 2.49674 2.77060 0.82369 0.05995 -0.06380 0.00212 461.36381 1775.99456 -639.80309 -0.01294 0.00000 0.00000 0.00000 + C 1.68849 3.58861 1.76128 0.02907 0.02076 0.04630 1002.74167 396.44055 -402.09826 0.00909 0.00000 0.00000 0.00000 + C 2.66792 4.47928 2.69880 -0.01098 0.00983 -0.01777 360.00867 -106.65748 953.29292 -0.00277 0.00000 0.00000 0.00000 + C 3.37055 1.76254 1.73368 0.03692 0.05955 -0.02647 -261.37166 30.12595 -763.83307 -0.01082 0.00000 0.00000 0.00000 + C 4.33639 2.69517 2.55039 0.00311 -0.07274 0.08585 -804.22841 -248.86177 -1269.18965 -0.01684 0.00000 0.00000 0.00000 + C 3.58385 0.02109 -0.00232 -0.01320 0.05359 -0.05001 -342.62362 -85.41802 -961.07067 0.02116 0.00000 0.00000 0.00000 + C 4.38575 0.92161 0.91917 0.02379 0.00222 -0.01766 -756.62317 7.85044 2076.76372 0.00261 0.00000 0.00000 0.00000 +16 +time= 836.000 (fs) Energy= -92.28256 (Hartree) Temperature= 1052.376 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10420 3.48606 3.54293 -0.04487 0.04641 0.01656 59.61376 -216.25589 1175.74380 -0.00422 0.00000 0.00000 0.00000 + C 1.00928 4.37474 4.48445 -0.05960 0.01276 0.01442 -31.07346 -363.56359 962.87299 0.00710 0.00000 0.00000 0.00000 + C 0.08090 1.79250 1.79138 -0.01157 -0.02775 -0.00620 -1937.78682 111.53441 -677.16849 -0.00670 0.00000 0.00000 0.00000 + C 0.95239 2.61739 2.67187 0.02723 -0.00694 0.00602 -694.25173 135.89054 -775.50055 0.01665 0.00000 0.00000 0.00000 + C 1.81860 -0.07962 1.84357 0.01301 0.05703 -0.04782 -364.26782 618.16530 -1367.84799 0.00413 0.00000 0.00000 0.00000 + C 2.71053 0.86476 2.68838 -0.00082 -0.02782 0.02835 2122.12521 -1563.75175 206.82173 0.01220 0.00000 0.00000 0.00000 + C 1.91656 1.75950 3.62749 -0.06032 0.02520 -0.01194 -918.27506 271.43689 482.03545 -0.02082 0.00000 0.00000 0.00000 + C 2.77485 2.76577 4.44518 -0.01165 -0.09889 0.03559 325.30844 -243.70884 465.73960 -0.00689 0.00000 0.00000 0.00000 + C 1.70106 1.76189 0.02919 0.01341 0.02454 -0.06439 1246.15676 -560.22461 441.20924 0.00876 0.00000 0.00000 0.00000 + C 2.50383 2.78573 0.81738 0.05717 -0.07428 0.00280 709.38695 1512.52041 -631.09860 -0.01254 0.00000 0.00000 0.00000 + C 1.69972 3.59344 1.75917 0.01823 0.01943 0.05577 1123.10925 482.57299 -210.72828 0.00735 0.00000 0.00000 0.00000 + C 2.67107 4.47862 2.70759 -0.01443 0.01067 -0.02564 314.80879 -65.71230 879.77203 -0.00034 0.00000 0.00000 0.00000 + C 3.36946 1.76531 1.72494 0.03699 0.05338 -0.01289 -108.54551 276.62320 -873.33426 -0.00972 0.00000 0.00000 0.00000 + C 4.32848 2.68968 2.54124 0.01248 -0.06611 0.08192 -791.18788 -549.29554 -914.29412 -0.01899 0.00000 0.00000 0.00000 + C 3.57988 0.02245 -0.01399 -0.00528 0.04738 -0.03098 -397.02643 136.44097 -1167.92193 0.02023 0.00000 0.00000 0.00000 + C 4.37917 0.92178 0.93921 0.02979 0.00400 -0.04116 -658.09447 17.32781 2003.69938 0.00381 0.00000 0.00000 0.00000 +16 +time= 837.000 (fs) Energy= -92.28546 (Hartree) Temperature= 1105.151 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10294 3.48582 3.55537 -0.03510 0.04334 0.00365 -125.83577 -24.11377 1244.09280 -0.00200 0.00000 0.00000 0.00000 + C 1.00651 4.37163 4.49467 -0.05809 0.02367 0.00106 -277.42450 -310.56692 1022.40611 0.00528 0.00000 0.00000 0.00000 + C 0.06104 1.79247 1.78436 0.00321 -0.02647 0.00532 -1985.57869 -2.93009 -702.90914 -0.00596 0.00000 0.00000 0.00000 + C 0.94657 2.61847 2.66437 0.02818 -0.00822 0.01112 -581.59477 107.45297 -750.69535 0.01612 0.00000 0.00000 0.00000 + C 1.81549 -0.07108 1.82791 0.01884 0.03901 -0.02575 -310.40926 854.20706 -1565.67659 0.00762 0.00000 0.00000 0.00000 + C 2.73172 0.84798 2.69162 -0.02516 -0.00644 0.02617 2118.78979 -1678.50850 323.91805 0.00942 0.00000 0.00000 0.00000 + C 1.90489 1.76326 3.63182 -0.04781 0.01576 -0.01452 -1167.61422 375.86945 432.55734 -0.02143 0.00000 0.00000 0.00000 + C 2.77763 2.75925 4.45131 -0.02520 -0.08684 0.01554 277.20371 -652.31302 612.77496 -0.00556 0.00000 0.00000 0.00000 + C 1.71408 1.75730 0.03094 0.00178 0.02687 -0.05896 1301.66223 -458.50600 174.87615 0.00689 0.00000 0.00000 0.00000 + C 2.51329 2.79779 0.81118 0.05231 -0.08096 0.00490 945.79665 1205.67592 -619.64020 -0.01156 0.00000 0.00000 0.00000 + C 1.71171 3.59907 1.75937 0.00832 0.01591 0.06147 1198.55542 563.15922 19.76257 0.00540 0.00000 0.00000 0.00000 + C 2.67362 4.47841 2.71533 -0.01788 0.01181 -0.03419 255.19580 -21.32912 773.67275 0.00176 0.00000 0.00000 0.00000 + C 3.36991 1.77028 1.71568 0.03633 0.04383 0.00249 44.44879 497.59154 -926.74463 -0.00867 0.00000 0.00000 0.00000 + C 4.32109 2.68146 2.53549 0.02316 -0.05474 0.07457 -739.53794 -822.38866 -575.69151 -0.02028 0.00000 0.00000 0.00000 + C 3.57570 0.02578 -0.02696 0.00210 0.03575 -0.00920 -418.80165 332.57953 -1296.12938 0.01854 0.00000 0.00000 0.00000 + C 4.37382 0.92212 0.95754 0.03529 0.00731 -0.06309 -534.85559 34.12039 1833.42607 0.00445 0.00000 0.00000 0.00000 +16 +time= 838.000 (fs) Energy= -92.28492 (Hartree) Temperature= 1122.795 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.10023 3.48737 3.56796 -0.02346 0.03773 -0.00914 -271.04378 155.16972 1259.05436 0.00031 0.00000 0.00000 0.00000 + C 1.00133 4.36951 4.50494 -0.05559 0.03525 -0.01412 -517.66254 -212.60219 1026.62734 0.00339 0.00000 0.00000 0.00000 + C 0.04132 1.79135 1.77754 0.01839 -0.02559 0.01745 -1972.39422 -112.25947 -681.06709 -0.00528 0.00000 0.00000 0.00000 + C 0.94192 2.61920 2.65732 0.02757 -0.00794 0.01701 -465.15088 73.58130 -704.87571 0.01427 0.00000 0.00000 0.00000 + C 1.81317 -0.06092 1.81119 0.02426 0.01680 -0.00156 -232.58822 1015.62050 -1672.28035 0.01112 0.00000 0.00000 0.00000 + C 2.75187 0.83093 2.69594 -0.04862 0.01613 0.02052 2014.70244 -1705.00985 431.95508 0.00656 0.00000 0.00000 0.00000 + C 1.89123 1.76767 3.63554 -0.03493 0.00569 -0.01560 -1365.36752 441.14806 372.36664 -0.02052 0.00000 0.00000 0.00000 + C 2.77935 2.74914 4.45807 -0.03865 -0.06949 -0.00628 172.94231 -1011.26582 676.85897 -0.00381 0.00000 0.00000 0.00000 + C 1.72717 1.75383 0.03025 -0.01052 0.02840 -0.05119 1308.94635 -347.30794 -69.02501 0.00473 0.00000 0.00000 0.00000 + C 2.52491 2.80650 0.80519 0.04522 -0.08384 0.00893 1161.98267 871.05817 -599.52704 -0.01008 0.00000 0.00000 0.00000 + C 1.72404 3.60536 1.76211 -0.00044 0.01044 0.06269 1232.86594 629.05792 273.74796 0.00315 0.00000 0.00000 0.00000 + C 2.67543 4.47868 2.72165 -0.02112 0.01308 -0.04276 181.20545 27.59557 632.14306 0.00358 0.00000 0.00000 0.00000 + C 3.37185 1.77707 1.70651 0.03518 0.03184 0.01817 194.60414 678.89875 -916.57954 -0.00739 0.00000 0.00000 0.00000 + C 4.31465 2.67097 2.53281 0.03412 -0.03993 0.06509 -643.86689 -1048.62527 -267.54478 -0.02076 0.00000 0.00000 0.00000 + C 3.57159 0.03058 -0.04030 0.00914 0.02012 0.01335 -410.17461 480.48276 -1334.30039 0.01617 0.00000 0.00000 0.00000 + C 4.36993 0.92277 0.97327 0.03984 0.01150 -0.08202 -389.00064 64.45779 1572.44649 0.00456 0.00000 0.00000 0.00000 +16 +time= 839.000 (fs) Energy= -92.28041 (Hartree) Temperature= 1089.134 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09655 3.49048 3.58017 -0.01065 0.03050 -0.02104 -368.13952 311.11003 1221.11740 0.00236 0.00000 0.00000 0.00000 + C 0.99386 4.36884 4.51462 -0.05190 0.04605 -0.02944 -747.58384 -66.90718 968.09487 0.00157 0.00000 0.00000 0.00000 + C 0.02235 1.78917 1.77145 0.03296 -0.02505 0.02912 -1896.47728 -218.13113 -609.06756 -0.00501 0.00000 0.00000 0.00000 + C 0.93841 2.61961 2.65097 0.02594 -0.00639 0.02318 -351.25413 40.69616 -634.70690 0.01145 0.00000 0.00000 0.00000 + C 1.81184 -0.05007 1.79440 0.02907 -0.00718 0.02265 -132.37970 1085.02034 -1678.85462 0.01427 0.00000 0.00000 0.00000 + C 2.77000 0.81454 2.70111 -0.06984 0.03790 0.01221 1813.58485 -1638.35450 516.66134 0.00405 0.00000 0.00000 0.00000 + C 1.87613 1.77232 3.63862 -0.02229 -0.00458 -0.01551 -1509.88082 464.62176 307.74503 -0.01827 0.00000 0.00000 0.00000 + C 2.77949 2.73615 4.46458 -0.05141 -0.04846 -0.02781 13.04877 -1298.62173 650.74503 -0.00142 0.00000 0.00000 0.00000 + C 1.73982 1.75153 0.02744 -0.02281 0.02956 -0.04199 1265.35066 -229.92795 -280.82414 0.00240 0.00000 0.00000 0.00000 + C 2.53840 2.81174 0.79956 0.03616 -0.08322 0.01500 1348.85513 524.37112 -562.75487 -0.00810 0.00000 0.00000 0.00000 + C 1.73635 3.61208 1.76744 -0.00803 0.00362 0.05926 1230.93994 672.18486 532.78794 0.00022 0.00000 0.00000 0.00000 + C 2.67637 4.47950 2.72621 -0.02372 0.01406 -0.05040 93.79665 81.62508 455.22846 0.00530 0.00000 0.00000 0.00000 + C 3.37525 1.78518 1.69810 0.03385 0.01842 0.03265 339.94315 810.47366 -841.57619 -0.00600 0.00000 0.00000 0.00000 + C 4.30962 2.65883 2.53282 0.04442 -0.02282 0.05492 -502.91198 -1213.75873 1.43831 -0.02045 0.00000 0.00000 0.00000 + C 3.56787 0.03622 -0.05309 0.01572 0.00250 0.03454 -372.48932 563.63452 -1279.23962 0.01306 0.00000 0.00000 0.00000 + C 4.36769 0.92389 0.98560 0.04289 0.01588 -0.09674 -224.40256 111.96371 1233.20551 0.00458 0.00000 0.00000 0.00000 +16 +time= 840.000 (fs) Energy= -92.27293 (Hartree) Temperature= 1007.198 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09243 3.49485 3.59151 0.00233 0.02248 -0.03153 -412.25823 437.01933 1133.97173 0.00405 0.00000 0.00000 0.00000 + C 0.98424 4.37007 4.52308 -0.04664 0.05437 -0.04286 -962.24984 123.27159 846.20497 -0.00018 0.00000 0.00000 0.00000 + C 0.00475 1.78595 1.76657 0.04606 -0.02440 0.03920 -1760.30482 -321.89284 -488.84266 -0.00516 0.00000 0.00000 0.00000 + C 0.93596 2.61975 2.64558 0.02357 -0.00375 0.02922 -244.11400 14.07565 -539.00179 0.00810 0.00000 0.00000 0.00000 + C 1.81172 -0.03952 1.77855 0.03240 -0.03002 0.04447 -12.27706 1055.11626 -1585.36636 0.01673 0.00000 0.00000 0.00000 + C 2.78525 0.79972 2.70678 -0.08792 0.05716 0.00247 1524.72875 -1481.85949 566.98522 0.00213 0.00000 0.00000 0.00000 + C 1.86011 1.77677 3.64105 -0.01040 -0.01468 -0.01482 -1602.12906 445.48066 243.46898 -0.01501 0.00000 0.00000 0.00000 + C 2.77749 2.72116 4.46994 -0.06235 -0.02577 -0.04696 -199.61696 -1499.18608 535.62407 0.00160 0.00000 0.00000 0.00000 + C 1.75153 1.75045 0.02290 -0.03443 0.03059 -0.03230 1170.94156 -107.93075 -454.60056 0.00004 0.00000 0.00000 0.00000 + C 2.55338 2.81354 0.79455 0.02576 -0.07956 0.02271 1498.25756 180.10848 -500.90248 -0.00593 0.00000 0.00000 0.00000 + C 1.74832 3.61895 1.77521 -0.01458 -0.00387 0.05119 1197.66451 686.94579 777.65650 -0.00321 0.00000 0.00000 0.00000 + C 2.67633 4.48089 2.72867 -0.02511 0.01423 -0.05598 -4.38095 139.56418 246.70079 0.00704 0.00000 0.00000 0.00000 + C 3.38005 1.79404 1.69103 0.03258 0.00442 0.04479 479.80268 886.41325 -706.73835 -0.00443 0.00000 0.00000 0.00000 + C 4.30643 2.64575 2.53511 0.05344 -0.00473 0.04491 -319.34485 -1308.32810 228.33757 -0.01953 0.00000 0.00000 0.00000 + C 3.56479 0.04196 -0.06446 0.02159 -0.01511 0.05240 -307.57092 573.78286 -1136.57182 0.00929 0.00000 0.00000 0.00000 + C 4.36722 0.92566 0.99393 0.04416 0.01960 -0.10648 -47.14836 177.41920 833.07420 0.00447 0.00000 0.00000 0.00000 +16 +time= 841.000 (fs) Energy= -92.26474 (Hartree) Temperature= 899.604 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08840 3.50015 3.60155 0.01424 0.01456 -0.04027 -402.73943 529.71452 1003.48029 0.00568 0.00000 0.00000 0.00000 + C 0.97268 4.37355 4.52977 -0.03923 0.05879 -0.05284 -1155.21560 347.81482 668.87744 -0.00189 0.00000 0.00000 0.00000 + C -0.01095 1.78172 1.76330 0.05665 -0.02292 0.04651 -1569.97433 -423.01244 -326.87480 -0.00562 0.00000 0.00000 0.00000 + C 0.93450 2.61974 2.64140 0.02073 -0.00030 0.03468 -146.77349 -1.68302 -418.32098 0.00439 0.00000 0.00000 0.00000 + C 1.81294 -0.03021 1.76453 0.03319 -0.04896 0.06182 121.58003 930.77140 -1401.60603 0.01817 0.00000 0.00000 0.00000 + C 2.79686 0.78727 2.71255 -0.10206 0.07281 -0.00764 1161.10820 -1245.78875 577.07636 0.00033 0.00000 0.00000 0.00000 + C 1.84366 1.78062 3.64287 0.00039 -0.02409 -0.01441 -1645.25029 384.53213 182.09201 -0.01089 0.00000 0.00000 0.00000 + C 2.77291 2.70510 4.47335 -0.07013 -0.00358 -0.06174 -457.52347 -1605.98477 341.36912 0.00504 0.00000 0.00000 0.00000 + C 1.76182 1.75063 0.01701 -0.04480 0.03155 -0.02275 1028.45521 18.28713 -588.26936 -0.00212 0.00000 0.00000 0.00000 + C 2.56943 2.81205 0.79048 0.01458 -0.07339 0.03132 1604.62484 -149.09615 -407.10211 -0.00383 0.00000 0.00000 0.00000 + C 1.75970 3.62566 1.78510 -0.02040 -0.01129 0.03906 1137.26846 670.72186 989.20456 -0.00663 0.00000 0.00000 0.00000 + C 2.67524 4.48288 2.72882 -0.02465 0.01301 -0.05837 -108.32232 198.14989 15.14215 0.00880 0.00000 0.00000 0.00000 + C 3.38619 1.80308 1.68581 0.03144 -0.00940 0.05374 614.39752 904.45166 -521.65321 -0.00243 0.00000 0.00000 0.00000 + C 4.30544 2.63247 2.53925 0.06097 0.01320 0.03603 -98.53019 -1328.14428 413.91840 -0.01821 0.00000 0.00000 0.00000 + C 3.56261 0.04707 -0.07366 0.02602 -0.03073 0.06564 -218.43860 511.06695 -920.03507 0.00517 0.00000 0.00000 0.00000 + C 4.36857 0.92824 0.99786 0.04345 0.02186 -0.11066 135.33345 258.19904 392.70124 0.00406 0.00000 0.00000 0.00000 +16 +time= 842.000 (fs) Energy= -92.25859 (Hartree) Temperature= 800.927 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08496 3.50604 3.60992 0.02380 0.00745 -0.04716 -343.95552 589.63819 836.96296 0.00734 0.00000 0.00000 0.00000 + C 0.95951 4.37945 4.53428 -0.02906 0.05836 -0.05832 -1317.50145 590.61219 450.36051 -0.00360 0.00000 0.00000 0.00000 + C -0.02431 1.77654 1.76195 0.06385 -0.01946 0.04997 -1335.86813 -518.07012 -134.60152 -0.00630 0.00000 0.00000 0.00000 + C 0.93389 2.61970 2.63865 0.01748 0.00354 0.03931 -61.16342 -3.20001 -274.96194 0.00059 0.00000 0.00000 0.00000 + C 1.81552 -0.02293 1.75307 0.03048 -0.06212 0.07341 258.71732 728.04026 -1146.04154 0.01858 0.00000 0.00000 0.00000 + C 2.80425 0.77782 2.71801 -0.11168 0.08405 -0.01712 739.02414 -945.05368 545.43823 -0.00168 0.00000 0.00000 0.00000 + C 1.82722 1.78347 3.64410 0.00993 -0.03241 -0.01505 -1643.75969 284.65671 122.48189 -0.00614 0.00000 0.00000 0.00000 + C 2.76544 2.68889 4.47421 -0.07339 0.01603 -0.07057 -747.58867 -1621.09492 86.07469 0.00849 0.00000 0.00000 0.00000 + C 1.77025 1.75212 0.01019 -0.05333 0.03230 -0.01370 843.13894 148.44934 -682.35673 -0.00395 0.00000 0.00000 0.00000 + C 2.58608 2.80752 0.78771 0.00353 -0.06533 0.03988 1664.80983 -452.82236 -277.65857 -0.00202 0.00000 0.00000 0.00000 + C 1.77022 3.63190 1.79661 -0.02554 -0.01809 0.02360 1052.82922 623.76511 1150.68425 -0.00973 0.00000 0.00000 0.00000 + C 2.67314 4.48539 2.72656 -0.02198 0.01004 -0.05674 -210.35647 251.67226 -226.22246 0.01059 0.00000 0.00000 0.00000 + C 3.39364 1.81174 1.68282 0.03046 -0.02253 0.05932 744.28053 865.28845 -299.47369 -0.00006 0.00000 0.00000 0.00000 + C 4.30697 2.61973 2.54488 0.06690 0.03001 0.02857 153.45445 -1273.86319 562.87071 -0.01653 0.00000 0.00000 0.00000 + C 3.56150 0.05091 -0.08014 0.02826 -0.04287 0.07344 -110.95418 383.70489 -648.69013 0.00102 0.00000 0.00000 0.00000 + C 4.37172 0.93172 0.99721 0.04066 0.02198 -0.10894 314.89310 348.27688 -64.86664 0.00341 0.00000 0.00000 0.00000 +16 +time= 843.000 (fs) Energy= -92.25666 (Hartree) Temperature= 745.076 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08250 3.51225 3.61634 0.02992 0.00154 -0.05225 -245.64042 620.20238 642.00831 0.00898 0.00000 0.00000 0.00000 + C 0.94513 4.38777 4.53637 -0.01609 0.05299 -0.05912 -1437.74161 831.66673 209.26694 -0.00512 0.00000 0.00000 0.00000 + C -0.03503 1.77055 1.76267 0.06701 -0.01329 0.04884 -1071.98295 -598.77020 72.02773 -0.00709 0.00000 0.00000 0.00000 + C 0.93400 2.61982 2.63752 0.01379 0.00750 0.04288 10.99604 11.19510 -112.41982 -0.00293 0.00000 0.00000 0.00000 + C 1.81937 -0.01822 1.74464 0.02373 -0.06860 0.07882 384.64839 470.94884 -842.51611 0.01788 0.00000 0.00000 0.00000 + C 2.80702 0.77184 2.72275 -0.11623 0.09051 -0.02507 277.19473 -597.80205 474.69219 -0.00403 0.00000 0.00000 0.00000 + C 1.81119 1.78497 3.64470 0.01838 -0.03901 -0.01732 -1602.80745 150.43268 60.26985 -0.00115 0.00000 0.00000 0.00000 + C 2.75493 2.67334 4.47216 -0.07119 0.03157 -0.07251 -1051.11271 -1555.07733 -205.66175 0.01143 0.00000 0.00000 0.00000 + C 1.77647 1.75493 0.00280 -0.05962 0.03258 -0.00555 622.54772 281.75949 -738.99025 -0.00562 0.00000 0.00000 0.00000 + C 2.60287 2.80029 0.78658 -0.00666 -0.05581 0.04742 1679.30613 -723.17652 -112.73726 -0.00049 0.00000 0.00000 0.00000 + C 1.77970 3.63738 1.80909 -0.03013 -0.02390 0.00578 947.11450 548.71317 1248.28198 -0.01226 0.00000 0.00000 0.00000 + C 2.67013 4.48832 2.72195 -0.01700 0.00523 -0.05055 -301.32028 292.92125 -460.80835 0.01245 0.00000 0.00000 0.00000 + C 3.40234 1.81946 1.68228 0.02954 -0.03443 0.06148 870.13524 771.91463 -54.16615 0.00238 0.00000 0.00000 0.00000 + C 4.31127 2.60823 2.55169 0.07116 0.04510 0.02256 429.95223 -1150.02667 681.03453 -0.01424 0.00000 0.00000 0.00000 + C 3.56156 0.05297 -0.08359 0.02786 -0.05086 0.07571 5.79935 206.20049 -345.03300 -0.00300 0.00000 0.00000 0.00000 + C 4.37655 0.93611 0.99206 0.03585 0.01935 -0.10139 482.91109 438.89800 -515.24884 0.00281 0.00000 0.00000 0.00000 +16 +time= 844.000 (fs) Energy= -92.25984 (Hartree) Temperature= 753.100 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08128 3.51851 3.62060 0.03173 -0.00299 -0.05557 -122.01539 626.44369 426.05804 0.01045 0.00000 0.00000 0.00000 + C 0.93009 4.39828 4.53602 -0.00095 0.04347 -0.05591 -1504.36289 1050.65484 -35.11214 -0.00616 0.00000 0.00000 0.00000 + C -0.04298 1.76401 1.76541 0.06597 -0.00423 0.04290 -795.01103 -653.83357 274.01102 -0.00780 0.00000 0.00000 0.00000 + C 0.93467 2.62024 2.63817 0.00959 0.01129 0.04511 67.91493 42.08998 64.94565 -0.00579 0.00000 0.00000 0.00000 + C 1.82420 -0.01635 1.73948 0.01346 -0.06857 0.07854 482.68397 187.19843 -516.55336 0.01613 0.00000 0.00000 0.00000 + C 2.80499 0.76960 2.72646 -0.11539 0.09207 -0.03086 -203.43163 -223.70214 371.11413 -0.00664 0.00000 0.00000 0.00000 + C 1.79593 1.78486 3.64459 0.02579 -0.04330 -0.02164 -1526.89283 -10.98028 -11.25436 0.00348 0.00000 0.00000 0.00000 + C 2.74147 2.65909 4.46710 -0.06324 0.04236 -0.06745 -1345.52580 -1424.68875 -505.39041 0.01347 0.00000 0.00000 0.00000 + C 1.78023 1.75910 -0.00482 -0.06308 0.03189 0.00165 375.95682 416.32891 -761.85715 -0.00719 0.00000 0.00000 0.00000 + C 2.61939 2.79075 0.78741 -0.01536 -0.04507 0.05310 1651.70027 -954.05040 83.37632 0.00061 0.00000 0.00000 0.00000 + C 1.78792 3.64188 1.82182 -0.03402 -0.02870 -0.01333 822.47632 449.78863 1272.23809 -0.01405 0.00000 0.00000 0.00000 + C 2.66641 4.49147 2.71526 -0.01014 -0.00095 -0.03983 -371.69125 314.43343 -669.73845 0.01435 0.00000 0.00000 0.00000 + C 3.41226 1.82575 1.68428 0.02849 -0.04463 0.06055 992.17341 629.44269 200.09738 0.00466 0.00000 0.00000 0.00000 + C 4.31852 2.59859 2.55943 0.07353 0.05792 0.01784 724.07749 -963.68522 774.38904 -0.01136 0.00000 0.00000 0.00000 + C 3.56277 0.05293 -0.08391 0.02472 -0.05446 0.07282 120.88885 -4.21738 -31.93541 -0.00671 0.00000 0.00000 0.00000 + C 4.38286 0.94130 0.98271 0.02913 0.01381 -0.08821 631.05878 518.77714 -934.38839 0.00256 0.00000 0.00000 0.00000 +16 +time= 845.000 (fs) Energy= -92.26756 (Hartree) Temperature= 826.913 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08137 3.52465 3.62256 0.02896 -0.00611 -0.05699 9.13316 614.09592 196.37482 0.01138 0.00000 0.00000 0.00000 + C 0.91500 4.41058 4.53336 0.01517 0.03098 -0.04970 -1508.36383 1230.40525 -266.20113 -0.00655 0.00000 0.00000 0.00000 + C -0.04820 1.75730 1.76993 0.06121 0.00721 0.03292 -522.32352 -671.31003 451.47567 -0.00821 0.00000 0.00000 0.00000 + C 0.93575 2.62112 2.64069 0.00486 0.01472 0.04580 107.49145 88.79866 251.53280 -0.00772 0.00000 0.00000 0.00000 + C 1.82958 -0.01731 1.73756 0.00077 -0.06295 0.07353 538.27657 -96.27554 -191.74058 0.01356 0.00000 0.00000 0.00000 + C 2.79818 0.77117 2.72890 -0.10920 0.08889 -0.03408 -680.55880 156.99532 243.57870 -0.00934 0.00000 0.00000 0.00000 + C 1.78172 1.78296 3.64358 0.03223 -0.04466 -0.02814 -1420.31149 -189.97369 -100.63661 0.00721 0.00000 0.00000 0.00000 + C 2.72540 2.64660 4.45926 -0.04991 0.04860 -0.05618 -1607.05246 -1249.50908 -784.18994 0.01440 0.00000 0.00000 0.00000 + C 1.78139 1.76458 -0.01237 -0.06335 0.02996 0.00785 115.07917 548.20781 -754.94169 -0.00855 0.00000 0.00000 0.00000 + C 2.63527 2.77935 0.79044 -0.02222 -0.03350 0.05633 1588.12910 -1140.38101 302.99970 0.00117 0.00000 0.00000 0.00000 + C 1.79474 3.64519 1.83399 -0.03692 -0.03257 -0.03259 681.75288 331.14556 1217.19802 -0.01491 0.00000 0.00000 0.00000 + C 2.66227 4.49457 2.70691 -0.00222 -0.00789 -0.02523 -413.67898 310.52675 -834.33729 0.01617 0.00000 0.00000 0.00000 + C 3.42336 1.83020 1.68878 0.02732 -0.05258 0.05683 1109.92875 444.95349 450.50395 0.00666 0.00000 0.00000 0.00000 + C 4.32880 2.59135 2.56791 0.07359 0.06818 0.01401 1028.03552 -724.19579 848.20748 -0.00812 0.00000 0.00000 0.00000 + C 3.56500 0.05063 -0.08122 0.01921 -0.05408 0.06560 223.02177 -229.37933 269.21349 -0.01000 0.00000 0.00000 0.00000 + C 4.39037 0.94706 0.96972 0.02067 0.00526 -0.07008 751.44072 575.89573 -1299.03738 0.00284 0.00000 0.00000 0.00000 +16 +time= 846.000 (fs) Energy= -92.27812 (Hartree) Temperature= 950.577 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08266 3.53054 3.62217 0.02192 -0.00787 -0.05619 128.82934 588.95749 -39.22515 0.01166 0.00000 0.00000 0.00000 + C 0.90055 4.42417 4.52864 0.03085 0.01688 -0.04182 -1445.70053 1358.62690 -471.65202 -0.00624 0.00000 0.00000 0.00000 + C -0.05089 1.75088 1.77580 0.05360 0.01982 0.02000 -269.28360 -641.37380 587.61887 -0.00805 0.00000 0.00000 0.00000 + C 0.93702 2.62262 2.64510 -0.00041 0.01754 0.04459 127.52155 149.78778 440.93670 -0.00884 0.00000 0.00000 0.00000 + C 1.83499 -0.02088 1.73868 -0.01304 -0.05304 0.06494 541.40880 -356.42190 112.30115 0.01051 0.00000 0.00000 0.00000 + C 2.78686 0.77642 2.72993 -0.09787 0.08142 -0.03479 -1132.09125 524.66794 102.70176 -0.01194 0.00000 0.00000 0.00000 + C 1.76885 1.77922 3.64141 0.03779 -0.04262 -0.03664 -1287.09467 -374.47023 -216.95127 0.00993 0.00000 0.00000 0.00000 + C 2.70727 2.63611 4.44910 -0.03236 0.05102 -0.04011 -1813.44227 -1048.41681 -1016.43388 0.01396 0.00000 0.00000 0.00000 + C 1.77992 1.77130 -0.01959 -0.05986 0.02649 0.01316 -146.90062 672.20812 -722.47111 -0.00943 0.00000 0.00000 0.00000 + C 2.65023 2.76656 0.79580 -0.02728 -0.02157 0.05700 1496.21823 -1278.76097 535.91231 0.00108 0.00000 0.00000 0.00000 + C 1.80003 3.64716 1.84481 -0.03843 -0.03567 -0.05083 529.06578 196.60880 1082.48457 -0.01482 0.00000 0.00000 0.00000 + C 2.65804 4.49735 2.69753 0.00564 -0.01473 -0.00806 -422.91527 278.06504 -938.61324 0.01772 0.00000 0.00000 0.00000 + C 3.43559 1.83248 1.69564 0.02591 -0.05763 0.05088 1222.85542 227.70896 685.49930 0.00852 0.00000 0.00000 0.00000 + C 4.34212 2.58693 2.57697 0.07074 0.07548 0.01074 1332.26659 -442.16913 906.16427 -0.00496 0.00000 0.00000 0.00000 + C 3.56802 0.04610 -0.07582 0.01208 -0.05034 0.05514 302.41098 -452.81827 540.47665 -0.01269 0.00000 0.00000 0.00000 + C 4.39874 0.95304 0.95383 0.01071 -0.00614 -0.04787 836.85154 597.80007 -1588.74889 0.00359 0.00000 0.00000 0.00000 +16 +time= 847.000 (fs) Energy= -92.28934 (Hartree) Temperature= 1097.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08486 3.53611 3.61945 0.01159 -0.00839 -0.05283 219.44754 556.67868 -271.59137 0.01131 0.00000 0.00000 0.00000 + C 0.88737 4.43845 4.52219 0.04447 0.00257 -0.03344 -1318.15418 1428.67724 -644.60944 -0.00528 0.00000 0.00000 0.00000 + C -0.05137 1.74529 1.78250 0.04422 0.03221 0.00580 -47.67221 -559.19824 670.26966 -0.00727 0.00000 0.00000 0.00000 + C 0.93828 2.62485 2.65135 -0.00607 0.01962 0.04112 125.84216 222.54205 625.26118 -0.00929 0.00000 0.00000 0.00000 + C 1.83987 -0.02663 1.74249 -0.02657 -0.04009 0.05383 487.50865 -575.46753 380.77459 0.00733 0.00000 0.00000 0.00000 + C 2.77149 0.78503 2.72951 -0.08190 0.07019 -0.03329 -1536.75441 861.53473 -41.15474 -0.01430 0.00000 0.00000 0.00000 + C 1.75754 1.77371 3.63773 0.04254 -0.03700 -0.04638 -1130.83365 -550.43370 -368.47937 0.01193 0.00000 0.00000 0.00000 + C 2.68779 2.62774 4.43727 -0.01225 0.05045 -0.02116 -1947.22627 -837.20839 -1182.31884 0.01217 0.00000 0.00000 0.00000 + C 1.77597 1.77912 -0.02627 -0.05226 0.02144 0.01809 -394.38948 781.97481 -668.07714 -0.00973 0.00000 0.00000 0.00000 + C 2.66406 2.75288 0.80352 -0.03085 -0.00962 0.05498 1383.42337 -1367.68069 771.52675 0.00054 0.00000 0.00000 0.00000 + C 1.80373 3.64765 1.85354 -0.03803 -0.03809 -0.06668 370.17790 49.37592 872.30838 -0.01406 0.00000 0.00000 0.00000 + C 2.65405 4.49953 2.68781 0.01249 -0.02078 0.00988 -399.60921 217.42568 -971.98751 0.01886 0.00000 0.00000 0.00000 + C 3.44889 1.83237 1.70459 0.02418 -0.05928 0.04310 1329.99454 -10.32340 895.81092 0.01019 0.00000 0.00000 0.00000 + C 4.35837 2.58563 2.58648 0.06437 0.07957 0.00777 1624.74260 -129.86000 950.55276 -0.00201 0.00000 0.00000 0.00000 + C 3.57154 0.03950 -0.06813 0.00419 -0.04390 0.04253 352.35317 -660.69485 768.42028 -0.01481 0.00000 0.00000 0.00000 + C 4.40755 0.95876 0.93597 -0.00021 -0.01979 -0.02297 881.14947 572.65768 -1786.70613 0.00443 0.00000 0.00000 0.00000 +16 +time= 848.000 (fs) Energy= -92.29925 (Hartree) Temperature= 1239.358 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08753 3.54133 3.61455 -0.00098 -0.00779 -0.04652 267.40850 522.21142 -490.08294 0.01023 0.00000 0.00000 0.00000 + C 0.87602 4.45285 4.51436 0.05499 -0.01104 -0.02530 -1134.27802 1439.51618 -782.96171 -0.00368 0.00000 0.00000 0.00000 + C -0.05002 1.74103 1.78945 0.03407 0.04296 -0.00797 135.18109 -425.78451 694.15236 -0.00609 0.00000 0.00000 0.00000 + C 0.93929 2.62789 2.65930 -0.01174 0.02084 0.03494 100.76385 303.87272 795.17362 -0.00905 0.00000 0.00000 0.00000 + C 1.84364 -0.03404 1.74852 -0.03856 -0.02510 0.04112 377.67702 -740.99215 603.23662 0.00438 0.00000 0.00000 0.00000 + C 2.75274 0.79655 2.72773 -0.06207 0.05581 -0.03031 -1875.36453 1151.97972 -178.86947 -0.01602 0.00000 0.00000 0.00000 + C 1.74799 1.76668 3.63212 0.04629 -0.02788 -0.05615 -954.91894 -703.19283 -560.34087 0.01332 0.00000 0.00000 0.00000 + C 2.66782 2.62146 4.42457 0.00851 0.04748 -0.00130 -1997.84728 -628.37561 -1269.89254 0.00922 0.00000 0.00000 0.00000 + C 1.76987 1.78783 -0.03221 -0.04044 0.01475 0.02302 -610.43282 870.85921 -593.37601 -0.00944 0.00000 0.00000 0.00000 + C 2.67662 2.73881 0.81350 -0.03333 0.00180 0.05048 1255.88479 -1407.22774 998.75112 -0.00018 0.00000 0.00000 0.00000 + C 1.80586 3.64657 1.85950 -0.03553 -0.03967 -0.07896 212.97703 -107.86586 596.53365 -0.01304 0.00000 0.00000 0.00000 + C 2.65057 4.50084 2.67849 0.01759 -0.02560 0.02667 -347.94205 131.72511 -931.22326 0.01958 0.00000 0.00000 0.00000 + C 3.46319 1.82982 1.71533 0.02205 -0.05709 0.03398 1429.99462 -255.19561 1073.91716 0.01121 0.00000 0.00000 0.00000 + C 4.37727 2.58762 2.59630 0.05391 0.08025 0.00486 1890.90944 199.35822 982.57811 0.00074 0.00000 0.00000 0.00000 + C 3.57524 0.03108 -0.05869 -0.00371 -0.03538 0.02878 369.70273 -841.95334 944.16368 -0.01637 0.00000 0.00000 0.00000 + C 4.41636 0.96367 0.91715 -0.01138 -0.03489 0.00310 880.28458 491.06509 -1881.75953 0.00519 0.00000 0.00000 0.00000 +16 +time= 849.000 (fs) Energy= -92.30642 (Hartree) Temperature= 1353.437 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09016 3.54623 3.60773 -0.01449 -0.00607 -0.03727 263.45868 490.16678 -682.55618 0.00864 0.00000 0.00000 0.00000 + C 0.86696 4.46679 4.50549 0.06176 -0.02317 -0.01785 -906.81774 1394.01781 -887.68874 -0.00177 0.00000 0.00000 0.00000 + C -0.04726 1.73855 1.79606 0.02396 0.05097 -0.02002 276.14164 -248.03430 661.10316 -0.00453 0.00000 0.00000 0.00000 + C 0.93981 2.63179 2.66870 -0.01711 0.02118 0.02585 52.32703 390.17814 939.53269 -0.00841 0.00000 0.00000 0.00000 + C 1.84583 -0.04249 1.75626 -0.04807 -0.00886 0.02741 218.32948 -844.62968 773.14376 0.00195 0.00000 0.00000 0.00000 + C 2.73142 0.81038 2.72468 -0.03923 0.03884 -0.02660 -2131.90249 1382.86943 -304.31751 -0.01701 0.00000 0.00000 0.00000 + C 1.74036 1.75850 3.62420 0.04863 -0.01577 -0.06420 -763.46300 -818.30840 -792.59836 0.01415 0.00000 0.00000 0.00000 + C 2.64819 2.61714 4.41182 0.02835 0.04234 0.01760 -1962.58840 -431.93272 -1275.37296 0.00541 0.00000 0.00000 0.00000 + C 1.76209 1.79715 -0.03719 -0.02468 0.00662 0.02848 -777.54208 931.98131 -498.32546 -0.00822 0.00000 0.00000 0.00000 + C 2.68780 2.72481 0.82558 -0.03493 0.01219 0.04385 1118.16808 -1399.62809 1207.36185 -0.00095 0.00000 0.00000 0.00000 + C 1.80652 3.64386 1.86220 -0.03078 -0.04025 -0.08669 66.14795 -271.73158 269.96513 -0.01176 0.00000 0.00000 0.00000 + C 2.64782 4.50110 2.67028 0.02051 -0.02893 0.04044 -275.15048 26.01565 -821.05919 0.01972 0.00000 0.00000 0.00000 + C 3.47840 1.82491 1.72748 0.01932 -0.05097 0.02405 1521.25425 -491.11276 1214.30065 0.01140 0.00000 0.00000 0.00000 + C 4.39841 2.59294 2.60633 0.03921 0.07745 0.00188 2113.86615 531.29116 1002.54457 0.00314 0.00000 0.00000 0.00000 + C 3.57879 0.02120 -0.04806 -0.01088 -0.02525 0.01493 354.46580 -988.08144 1063.02867 -0.01731 0.00000 0.00000 0.00000 + C 4.42469 0.96714 0.89846 -0.02185 -0.05045 0.02852 833.30514 346.93869 -1869.06208 0.00556 0.00000 0.00000 0.00000 +16 +time= 850.000 (fs) Energy= -92.31017 (Hartree) Temperature= 1425.768 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09220 3.55088 3.59936 -0.02781 -0.00346 -0.02520 203.60130 465.08927 -836.75563 0.00701 0.00000 0.00000 0.00000 + C 0.86044 4.47977 4.49587 0.06449 -0.03325 -0.01118 -651.39420 1298.24844 -961.60247 0.00001 0.00000 0.00000 0.00000 + C -0.04350 1.73818 1.80184 0.01442 0.05561 -0.02937 375.28550 -37.27747 578.22503 -0.00278 0.00000 0.00000 0.00000 + C 0.93963 2.63657 2.67916 -0.02170 0.02052 0.01372 -18.35475 477.77801 1046.31492 -0.00760 0.00000 0.00000 0.00000 + C 1.84602 -0.05130 1.76512 -0.05431 0.00808 0.01309 19.65260 -881.21858 886.38138 0.00007 0.00000 0.00000 0.00000 + C 2.70848 0.82582 2.72054 -0.01470 0.02016 -0.02300 -2294.01097 1543.47831 -414.40219 -0.01750 0.00000 0.00000 0.00000 + C 1.73474 1.74966 3.61362 0.04879 -0.00158 -0.06856 -562.31099 -883.47535 -1058.12367 0.01487 0.00000 0.00000 0.00000 + C 2.62974 2.61457 4.39979 0.04605 0.03537 0.03421 -1845.28479 -256.83733 -1202.70579 0.00106 0.00000 0.00000 0.00000 + C 1.75330 1.80674 -0.04100 -0.00567 -0.00254 0.03469 -879.50919 959.39282 -380.66981 -0.00632 0.00000 0.00000 0.00000 + C 2.69754 2.71132 0.83946 -0.03572 0.02094 0.03547 973.80539 -1349.17898 1388.57570 -0.00153 0.00000 0.00000 0.00000 + C 1.80591 3.63947 1.86131 -0.02407 -0.03968 -0.08930 -61.05148 -438.11177 -88.54670 -0.01021 0.00000 0.00000 0.00000 + C 2.64592 4.50017 2.66374 0.02137 -0.03077 0.04989 -190.27036 -93.54383 -653.94316 0.01914 0.00000 0.00000 0.00000 + C 3.49441 1.81789 1.74061 0.01607 -0.04159 0.01392 1601.21229 -701.82164 1313.64074 0.01060 0.00000 0.00000 0.00000 + C 4.42117 2.60145 2.61643 0.02052 0.07102 -0.00108 2276.05024 851.56035 1010.21887 0.00543 0.00000 0.00000 0.00000 + C 3.58188 0.01027 -0.03681 -0.01705 -0.01398 0.00168 309.53765 -1092.44570 1124.65678 -0.01763 0.00000 0.00000 0.00000 + C 4.43212 0.96853 0.88095 -0.03053 -0.06498 0.05115 743.04174 138.36343 -1751.26399 0.00537 0.00000 0.00000 0.00000 +16 +time= 851.000 (fs) Energy= -92.31051 (Hartree) Temperature= 1452.202 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09309 3.55539 3.58995 -0.03999 -0.00010 -0.01106 88.58909 450.81598 -940.97339 0.00541 0.00000 0.00000 0.00000 + C 0.85659 4.49138 4.48579 0.06319 -0.04095 -0.00513 -384.80829 1160.80398 -1007.84814 0.00143 0.00000 0.00000 0.00000 + C -0.03916 1.74011 1.80641 0.00576 0.05663 -0.03559 434.86994 192.68572 456.75475 -0.00146 0.00000 0.00000 0.00000 + C 0.93855 2.64219 2.69019 -0.02512 0.01878 -0.00119 -108.12500 562.63188 1103.02044 -0.00638 0.00000 0.00000 0.00000 + C 1.84397 -0.05978 1.77452 -0.05667 0.02524 -0.00155 -204.92055 -847.76949 940.48093 -0.00112 0.00000 0.00000 0.00000 + C 2.68493 0.84208 2.71544 0.01010 0.00087 -0.02035 -2354.82972 1626.87068 -509.54273 -0.01742 0.00000 0.00000 0.00000 + C 1.73113 1.74076 3.60020 0.04582 0.01348 -0.06726 -360.61324 -889.97375 -1341.61816 0.01554 0.00000 0.00000 0.00000 + C 2.61319 2.61346 4.38918 0.06082 0.02707 0.04780 -1654.92097 -110.55197 -1061.30379 -0.00324 0.00000 0.00000 0.00000 + C 1.74427 1.81623 -0.04337 0.01547 -0.01223 0.04154 -903.00472 948.93780 -237.28611 -0.00399 0.00000 0.00000 0.00000 + C 2.70580 2.69870 0.85481 -0.03561 0.02768 0.02582 826.08144 -1262.56619 1535.17808 -0.00173 0.00000 0.00000 0.00000 + C 1.80431 3.63345 1.85674 -0.01598 -0.03777 -0.08666 -160.60907 -602.13102 -457.80112 -0.00874 0.00000 0.00000 0.00000 + C 2.64490 4.49796 2.65927 0.02042 -0.03116 0.05429 -101.96928 -220.75117 -447.72075 0.01785 0.00000 0.00000 0.00000 + C 3.51109 1.80915 1.75432 0.01199 -0.02975 0.00417 1667.63393 -873.73224 1371.14157 0.00861 0.00000 0.00000 0.00000 + C 4.44478 2.61290 2.62649 -0.00130 0.06101 -0.00381 2360.83584 1145.21597 1005.73671 0.00797 0.00000 0.00000 0.00000 + C 3.58427 -0.00123 -0.02550 -0.02209 -0.00203 -0.01023 239.01590 -1150.21572 1131.57736 -0.01760 0.00000 0.00000 0.00000 + C 4.43829 0.96723 0.86555 -0.03624 -0.07693 0.06907 616.77469 -130.27046 -1539.79562 0.00488 0.00000 0.00000 0.00000 +16 +time= 852.000 (fs) Energy= -92.30797 (Hartree) Temperature= 1436.707 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.09232 3.55989 3.58008 -0.05029 0.00367 0.00420 -76.90711 450.46104 -986.67184 0.00432 0.00000 0.00000 0.00000 + C 0.85536 4.50130 4.47550 0.05810 -0.04611 0.00041 -123.69656 991.55616 -1029.03579 0.00219 0.00000 0.00000 0.00000 + C -0.03457 1.74438 1.80950 -0.00187 0.05411 -0.03864 458.53650 426.87375 309.65323 -0.00063 0.00000 0.00000 0.00000 + C 0.93643 2.64859 2.70117 -0.02717 0.01619 -0.01814 -212.15060 640.31262 1098.13716 -0.00504 0.00000 0.00000 0.00000 + C 1.83958 -0.06721 1.78386 -0.05495 0.04213 -0.01652 -439.37683 -743.36398 934.11754 -0.00103 0.00000 0.00000 0.00000 + C 2.66180 0.85839 2.70951 0.03409 -0.01826 -0.01928 -2313.22205 1630.49255 -593.65000 -0.01679 0.00000 0.00000 0.00000 + C 1.72942 1.73242 3.58400 0.03908 0.02796 -0.05890 -171.30295 -834.19389 -1619.67275 0.01575 0.00000 0.00000 0.00000 + C 2.59915 2.61348 4.38054 0.07208 0.01801 0.05798 -1403.59716 1.39660 -863.62638 -0.00700 0.00000 0.00000 0.00000 + C 1.73588 1.82522 -0.04403 0.03726 -0.02177 0.04843 -839.21016 898.40798 -65.50894 -0.00163 0.00000 0.00000 0.00000 + C 2.71259 2.68721 0.87123 -0.03443 0.03223 0.01538 678.69158 -1148.07818 1641.98498 -0.00138 0.00000 0.00000 0.00000 + C 1.80204 3.62587 1.84858 -0.00730 -0.03454 -0.07894 -226.80781 -758.24232 -816.06745 -0.00740 0.00000 0.00000 0.00000 + C 2.64472 4.49447 2.65704 0.01823 -0.03015 0.05370 -17.68373 -349.54402 -223.20683 0.01597 0.00000 0.00000 0.00000 + C 3.52826 1.79919 1.76821 0.00694 -0.01660 -0.00471 1717.07628 -996.70435 1388.40294 0.00523 0.00000 0.00000 0.00000 + C 4.46833 2.62688 2.63639 -0.02511 0.04739 -0.00584 2355.31907 1397.49125 990.00055 0.01082 0.00000 0.00000 0.00000 + C 3.58575 -0.01281 -0.01461 -0.02611 0.01001 -0.02034 147.55356 -1158.56920 1089.31916 -0.01741 0.00000 0.00000 0.00000 + C 4.44296 0.96274 0.85301 -0.03810 -0.08477 0.08087 466.77798 -448.29600 -1254.17558 0.00403 0.00000 0.00000 0.00000 +16 +time= 853.000 (fs) Energy= -92.30340 (Hartree) Temperature= 1388.540 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08947 3.56455 3.57039 -0.05815 0.00736 0.01942 -284.94366 465.75995 -969.21782 0.00367 0.00000 0.00000 0.00000 + C 0.85652 4.50931 4.46523 0.04968 -0.04878 0.00558 116.41342 801.04781 -1027.23804 0.00235 0.00000 0.00000 0.00000 + C -0.03006 1.75088 1.81100 -0.00825 0.04839 -0.03871 450.70226 650.71732 149.98211 -0.00017 0.00000 0.00000 0.00000 + C 0.93318 2.65567 2.71140 -0.02773 0.01292 -0.03621 -324.61819 707.38040 1023.22309 -0.00362 0.00000 0.00000 0.00000 + C 1.83291 -0.07290 1.79252 -0.04925 0.05832 -0.03169 -666.67452 -569.04965 865.90711 0.00021 0.00000 0.00000 0.00000 + C 2.64008 0.87394 2.70277 0.05643 -0.03662 -0.01994 -2172.39920 1555.13126 -673.29698 -0.01523 0.00000 0.00000 0.00000 + C 1.72932 1.72524 3.56537 0.02853 0.04078 -0.04314 -9.85524 -718.47038 -1863.11793 0.01517 0.00000 0.00000 0.00000 + C 2.58810 2.61424 4.37431 0.07979 0.00881 0.06468 -1105.69061 75.98621 -623.80913 -0.01007 0.00000 0.00000 0.00000 + C 1.72902 1.83330 -0.04268 0.05807 -0.03033 0.05432 -685.27177 808.52897 134.80500 0.00041 0.00000 0.00000 0.00000 + C 2.71795 2.67707 0.88829 -0.03204 0.03463 0.00437 536.22113 -1014.67929 1705.67570 -0.00074 0.00000 0.00000 0.00000 + C 1.79947 3.61686 1.83715 0.00102 -0.03005 -0.06661 -257.09706 -900.91968 -1142.35637 -0.00587 0.00000 0.00000 0.00000 + C 2.64529 4.48973 2.65702 0.01536 -0.02772 0.04872 57.58673 -474.07883 -1.10557 0.01353 0.00000 0.00000 0.00000 + C 3.54571 1.78854 1.78190 0.00111 -0.00315 -0.01215 1745.64199 -1065.20992 1369.03283 0.00074 0.00000 0.00000 0.00000 + C 4.49085 2.64281 2.64605 -0.04896 0.03077 -0.00622 2251.39047 1593.56594 965.95707 0.01355 0.00000 0.00000 0.00000 + C 3.58614 -0.02398 -0.00455 -0.02924 0.02148 -0.02839 39.46628 -1117.04144 1005.30997 -0.01660 0.00000 0.00000 0.00000 + C 4.44605 0.95476 0.84381 -0.03591 -0.08755 0.08566 309.12797 -798.66868 -919.75104 0.00269 0.00000 0.00000 0.00000 +16 +time= 854.000 (fs) Energy= -92.29789 (Hartree) Temperature= 1320.403 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08421 3.56952 3.56150 -0.06323 0.01039 0.03332 -525.48608 496.37726 -888.83766 0.00316 0.00000 0.00000 0.00000 + C 0.85974 4.51530 4.45519 0.03859 -0.04907 0.01053 321.68169 599.54705 -1004.07791 0.00191 0.00000 0.00000 0.00000 + C -0.02590 1.75939 1.81090 -0.01322 0.04003 -0.03624 416.49288 850.97698 -9.99138 0.00020 0.00000 0.00000 0.00000 + C 0.92879 2.66328 2.72014 -0.02701 0.00926 -0.05404 -439.40343 760.97822 873.59584 -0.00221 0.00000 0.00000 0.00000 + C 1.82421 -0.07618 1.79987 -0.04025 0.07292 -0.04681 -870.41061 -327.74491 734.96278 0.00226 0.00000 0.00000 0.00000 + C 2.62069 0.88798 2.69522 0.07645 -0.05343 -0.02205 -1939.22653 1403.90313 -755.64733 -0.01255 0.00000 0.00000 0.00000 + C 1.73040 1.71974 3.54496 0.01499 0.05101 -0.02091 107.96582 -549.66025 -2041.39350 0.01382 0.00000 0.00000 0.00000 + C 2.58034 2.61536 4.37074 0.08371 0.00020 0.06802 -775.91248 112.60133 -356.30302 -0.01258 0.00000 0.00000 0.00000 + C 1.72457 1.84013 -0.03908 0.07611 -0.03720 0.05799 -445.27980 683.32068 359.45923 0.00213 0.00000 0.00000 0.00000 + C 2.72199 2.66835 0.90553 -0.02838 0.03519 -0.00706 403.64707 -871.30241 1723.79985 -0.00031 0.00000 0.00000 0.00000 + C 1.79694 3.60661 1.82298 0.00807 -0.02441 -0.05025 -252.98907 -1024.97099 -1417.67446 -0.00382 0.00000 0.00000 0.00000 + C 2.64650 4.48384 2.65903 0.01223 -0.02383 0.04025 120.96889 -588.47365 200.39343 0.01050 0.00000 0.00000 0.00000 + C 3.56321 1.77776 1.79509 -0.00526 0.00937 -0.01791 1750.10750 -1078.05110 1318.89275 -0.00391 0.00000 0.00000 0.00000 + C 4.51134 2.66002 2.65545 -0.07043 0.01203 -0.00418 2048.85454 1720.99002 940.31325 0.01544 0.00000 0.00000 0.00000 + C 3.58533 -0.03427 0.00433 -0.03157 0.03167 -0.03419 -81.54122 -1028.04308 888.02629 -0.01481 0.00000 0.00000 0.00000 + C 4.44765 0.94315 0.83816 -0.03034 -0.08475 0.08358 160.53082 -1160.44827 -565.51816 0.00079 0.00000 0.00000 0.00000 +16 +time= 855.000 (fs) Energy= -92.29270 (Hartree) Temperature= 1247.818 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07634 3.57491 3.55399 -0.06530 0.01214 0.04463 -787.04123 539.48014 -751.06602 0.00273 0.00000 0.00000 0.00000 + C 0.86455 4.51927 4.44558 0.02571 -0.04709 0.01526 481.13618 396.82957 -960.56936 0.00097 0.00000 0.00000 0.00000 + C -0.02228 1.76956 1.80930 -0.01664 0.02961 -0.03177 361.70185 1016.62463 -159.83257 0.00068 0.00000 0.00000 0.00000 + C 0.92328 2.67127 2.72664 -0.02530 0.00560 -0.07017 -551.17832 799.40830 650.13717 -0.00081 0.00000 0.00000 0.00000 + C 1.81384 -0.07644 1.80529 -0.02900 0.08481 -0.06117 -1036.95295 -26.08417 541.39559 0.00486 0.00000 0.00000 0.00000 + C 2.60445 0.89981 2.68675 0.09307 -0.06742 -0.02487 -1623.27355 1183.14208 -846.80679 -0.00895 0.00000 0.00000 0.00000 + C 1.73210 1.71635 3.52368 0.00025 0.05796 0.00548 169.80867 -338.59980 -2127.87275 0.01155 0.00000 0.00000 0.00000 + C 2.57604 2.61650 4.36999 0.08390 -0.00715 0.06814 -429.92945 113.57330 -75.10176 -0.01448 0.00000 0.00000 0.00000 + C 1.72326 1.84543 -0.03309 0.08994 -0.04184 0.05856 -130.72352 529.69507 599.22027 0.00356 0.00000 0.00000 0.00000 + C 2.72485 2.66110 0.92247 -0.02341 0.03405 -0.01860 286.21277 -725.64863 1694.59985 -0.00029 0.00000 0.00000 0.00000 + C 1.79474 3.59535 1.80672 0.01333 -0.01784 -0.03056 -219.73760 -1125.71288 -1625.43230 -0.00166 0.00000 0.00000 0.00000 + C 2.64822 4.47697 2.66270 0.00924 -0.01861 0.02950 171.42201 -686.85092 366.80153 0.00738 0.00000 0.00000 0.00000 + C 3.58050 1.76736 1.80754 -0.01172 0.01990 -0.02204 1728.22356 -1039.13876 1244.82998 -0.00826 0.00000 0.00000 0.00000 + C 4.52891 2.67773 2.66468 -0.08763 -0.00787 0.00019 1757.54008 1770.89039 923.00358 0.01602 0.00000 0.00000 0.00000 + C 3.58320 -0.04323 0.01179 -0.03296 0.03988 -0.03760 -212.18031 -896.92933 746.67412 -0.01222 0.00000 0.00000 0.00000 + C 4.44800 0.92804 0.83596 -0.02271 -0.07657 0.07547 34.97181 -1510.67899 -219.98055 -0.00108 0.00000 0.00000 0.00000 +16 +time= 856.000 (fs) Energy= -92.28922 (Hartree) Temperature= 1188.496 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06577 3.58081 3.54833 -0.06413 0.01214 0.05235 -1057.21088 589.79823 -566.67311 0.00228 0.00000 0.00000 0.00000 + C 0.87042 4.52129 4.43661 0.01200 -0.04309 0.01986 587.24907 202.26250 -897.59342 -0.00024 0.00000 0.00000 0.00000 + C -0.01935 1.78095 1.80639 -0.01846 0.01793 -0.02584 292.69142 1139.17283 -291.30159 0.00140 0.00000 0.00000 0.00000 + C 0.91672 2.67950 2.73024 -0.02320 0.00237 -0.08316 -655.99656 822.65502 359.92126 0.00058 0.00000 0.00000 0.00000 + C 1.80227 -0.07319 1.80817 -0.01679 0.09257 -0.07351 -1157.06763 324.69353 288.37383 0.00745 0.00000 0.00000 0.00000 + C 2.59207 0.90886 2.67725 0.10498 -0.07688 -0.02712 -1238.68592 904.50988 -949.73927 -0.00461 0.00000 0.00000 0.00000 + C 1.73380 1.71536 3.50263 -0.01330 0.06101 0.03249 170.64522 -98.85692 -2105.34076 0.00801 0.00000 0.00000 0.00000 + C 2.57521 2.61734 4.37206 0.08029 -0.01257 0.06521 -83.22225 84.12362 206.52836 -0.01555 0.00000 0.00000 0.00000 + C 1.72567 1.84900 -0.02468 0.09847 -0.04417 0.05541 240.93588 356.80518 841.21953 0.00443 0.00000 0.00000 0.00000 + C 2.72674 2.65525 0.93865 -0.01729 0.03155 -0.02975 189.22378 -584.74906 1617.58288 -0.00014 0.00000 0.00000 0.00000 + C 1.79309 3.58336 1.78920 0.01641 -0.01086 -0.00863 -164.81375 -1199.34342 -1751.88752 -0.00001 0.00000 0.00000 0.00000 + C 2.65031 4.46933 2.66758 0.00666 -0.01213 0.01755 209.43129 -763.69940 488.64359 0.00464 0.00000 0.00000 0.00000 + C 3.59729 1.75780 1.81907 -0.01772 0.02767 -0.02447 1679.58646 -956.76464 1153.58147 -0.01236 0.00000 0.00000 0.00000 + C 4.54286 2.69512 2.67392 -0.09928 -0.02756 0.00592 1395.02770 1738.45464 923.66256 0.01527 0.00000 0.00000 0.00000 + C 3.57972 -0.05055 0.01771 -0.03324 0.04551 -0.03868 -348.67264 -731.92576 591.08613 -0.00887 0.00000 0.00000 0.00000 + C 4.44741 0.90977 0.83687 -0.01458 -0.06362 0.06297 -59.12117 -1827.13621 91.93607 -0.00227 0.00000 0.00000 0.00000 +16 +time= 857.000 (fs) Energy= -92.28866 (Hartree) Temperature= 1160.329 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05254 3.58721 3.54482 -0.05960 0.01002 0.05593 -1322.58903 640.00970 -350.36731 0.00143 0.00000 0.00000 0.00000 + C 0.87679 4.52153 4.42845 -0.00146 -0.03719 0.02433 636.64454 24.13106 -815.64479 -0.00157 0.00000 0.00000 0.00000 + C -0.01719 1.79309 1.80241 -0.01861 0.00554 -0.01906 216.14393 1213.35093 -398.31311 0.00240 0.00000 0.00000 0.00000 + C 0.90919 2.68782 2.73040 -0.02107 -0.00013 -0.09168 -752.13928 832.48017 15.91872 0.00181 0.00000 0.00000 0.00000 + C 1.79000 -0.06612 1.80801 -0.00494 0.09457 -0.08214 -1226.68723 707.45899 -15.69475 0.00948 0.00000 0.00000 0.00000 + C 2.58402 0.91472 2.66663 0.11117 -0.08045 -0.02722 -804.84135 586.68298 -1062.01052 0.00018 0.00000 0.00000 0.00000 + C 1.73496 1.71690 3.48292 -0.02328 0.05955 0.05642 115.45590 153.42789 -1971.14734 0.00359 0.00000 0.00000 0.00000 + C 2.57769 2.61766 4.37682 0.07280 -0.01543 0.05932 248.53525 32.19664 475.99811 -0.01572 0.00000 0.00000 0.00000 + C 1.73215 1.85074 -0.01398 0.10112 -0.04438 0.04873 647.83231 174.21016 1070.15303 0.00485 0.00000 0.00000 0.00000 + C 2.72792 2.65071 0.95359 -0.01027 0.02797 -0.04014 117.52695 -454.25611 1494.41017 0.00043 0.00000 0.00000 0.00000 + C 1.79212 3.57092 1.77133 0.01733 -0.00400 0.01418 -97.17045 -1244.20527 -1787.72583 0.00132 0.00000 0.00000 0.00000 + C 2.65268 4.46120 2.67319 0.00467 -0.00465 0.00564 236.76468 -813.84183 561.03212 0.00219 0.00000 0.00000 0.00000 + C 3.61335 1.74937 1.82959 -0.02290 0.03233 -0.02566 1606.12304 -842.31771 1052.23681 -0.01591 0.00000 0.00000 0.00000 + C 4.55271 2.71136 2.68340 -0.10455 -0.04515 0.01133 984.33156 1624.53760 948.00048 0.01304 0.00000 0.00000 0.00000 + C 3.57485 -0.05599 0.02202 -0.03220 0.04813 -0.03739 -486.32297 -543.71296 431.01739 -0.00488 0.00000 0.00000 0.00000 + C 4.44621 0.88887 0.84040 -0.00728 -0.04666 0.04791 -119.60785 -2090.15224 352.13681 -0.00266 0.00000 0.00000 0.00000 +16 +time= 858.000 (fs) Energy= -92.29157 (Hartree) Temperature= 1175.801 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03685 3.59402 3.54363 -0.05180 0.00582 0.05516 -1569.26038 681.40848 -119.25973 0.00010 0.00000 0.00000 0.00000 + C 0.88309 4.52024 4.42130 -0.01366 -0.02952 0.02845 630.38032 -129.66308 -715.16271 -0.00283 0.00000 0.00000 0.00000 + C -0.01580 1.80545 1.79764 -0.01722 -0.00713 -0.01186 138.97258 1236.22452 -477.24197 0.00356 0.00000 0.00000 0.00000 + C 0.90080 2.69614 2.72677 -0.01912 -0.00172 -0.09472 -839.50766 831.92482 -363.25053 0.00279 0.00000 0.00000 0.00000 + C 1.77753 -0.05513 1.80446 0.00547 0.08959 -0.08548 -1247.37079 1098.45198 -355.43521 0.01057 0.00000 0.00000 0.00000 + C 2.58056 0.91726 2.65489 0.11085 -0.07719 -0.02379 -345.44049 254.02582 -1174.69752 0.00488 0.00000 0.00000 0.00000 + C 1.73515 1.72090 3.46554 -0.02839 0.05316 0.07453 18.94796 399.60441 -1737.99768 -0.00086 0.00000 0.00000 0.00000 + C 2.58318 2.61735 4.38403 0.06144 -0.01527 0.05050 549.27708 -31.60026 721.10712 -0.01491 0.00000 0.00000 0.00000 + C 1.74281 1.85065 -0.00126 0.09777 -0.04295 0.03903 1065.66181 -9.28648 1271.48634 0.00506 0.00000 0.00000 0.00000 + C 2.72867 2.64732 0.96688 -0.00280 0.02349 -0.04937 74.84619 -338.62736 1328.32822 0.00142 0.00000 0.00000 0.00000 + C 1.79186 3.55831 1.75403 0.01609 0.00239 0.03672 -25.76318 -1260.74475 -1729.21532 0.00274 0.00000 0.00000 0.00000 + C 2.65524 4.45287 2.67904 0.00335 0.00344 -0.00541 255.84682 -833.07800 584.21017 -0.00011 0.00000 0.00000 0.00000 + C 3.62847 1.74229 1.83905 -0.02696 0.03398 -0.02603 1511.21204 -708.68005 946.02257 -0.01855 0.00000 0.00000 0.00000 + C 4.55822 2.72574 2.69335 -0.10309 -0.05877 0.01455 551.84403 1437.84152 994.72215 0.00927 0.00000 0.00000 0.00000 + C 3.56866 -0.05944 0.02478 -0.02966 0.04746 -0.03394 -619.69297 -344.71775 276.28886 -0.00053 0.00000 0.00000 0.00000 + C 4.44471 0.86604 0.84590 -0.00155 -0.02659 0.03185 -149.95335 -2283.08383 550.09523 -0.00261 0.00000 0.00000 0.00000 +16 +time= 859.000 (fs) Energy= -92.29729 (Hartree) Temperature= 1234.696 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01902 3.60108 3.54472 -0.04079 -0.00018 0.05022 -1783.62301 705.40794 108.73014 -0.00167 0.00000 0.00000 0.00000 + C 0.88883 4.51772 4.41532 -0.02379 -0.02019 0.03187 573.71837 -251.76946 -597.56700 -0.00374 0.00000 0.00000 0.00000 + C -0.01513 1.81751 1.79237 -0.01441 -0.01960 -0.00453 67.57842 1206.71575 -526.33261 0.00454 0.00000 0.00000 0.00000 + C 0.89161 2.70439 2.71922 -0.01727 -0.00265 -0.09179 -918.73582 824.77324 -754.94393 0.00363 0.00000 0.00000 0.00000 + C 1.76528 -0.04045 1.79737 0.01396 0.07711 -0.08247 -1224.92419 1468.79985 -708.90444 0.01047 0.00000 0.00000 0.00000 + C 2.58169 0.91661 2.64215 0.10383 -0.06700 -0.01646 112.69288 -65.16641 -1273.11142 0.00906 0.00000 0.00000 0.00000 + C 1.73416 1.72709 3.45124 -0.02812 0.04221 0.08534 -98.62267 619.32856 -1429.88238 -0.00488 0.00000 0.00000 0.00000 + C 2.59122 2.61640 4.39333 0.04639 -0.01188 0.03881 803.13560 -94.77945 929.84877 -0.01295 0.00000 0.00000 0.00000 + C 1.75750 1.84878 0.01307 0.08870 -0.04056 0.02726 1469.70104 -186.92583 1432.82596 0.00495 0.00000 0.00000 0.00000 + C 2.72930 2.64491 0.97812 0.00459 0.01840 -0.05688 63.08200 -241.54187 1124.15262 0.00291 0.00000 0.00000 0.00000 + C 1.79227 3.54580 1.73826 0.01311 0.00815 0.05755 40.55849 -1250.91360 -1577.46140 0.00439 0.00000 0.00000 0.00000 + C 2.65793 4.44468 2.68465 0.00261 0.01164 -0.01488 269.52225 -818.90223 561.77391 -0.00229 0.00000 0.00000 0.00000 + C 3.64246 1.73660 1.84744 -0.02985 0.03282 -0.02610 1399.55536 -568.22953 838.36782 -0.02029 0.00000 0.00000 0.00000 + C 4.55948 2.73769 2.70389 -0.09539 -0.06721 0.01420 125.41941 1194.80162 1054.84615 0.00439 0.00000 0.00000 0.00000 + C 3.56123 -0.06092 0.02614 -0.02561 0.04338 -0.02844 -742.50492 -148.54098 135.92396 0.00399 0.00000 0.00000 0.00000 + C 4.44315 0.84211 0.85271 0.00256 -0.00449 0.01607 -156.55319 -2393.05760 681.73384 -0.00249 0.00000 0.00000 0.00000 +16 +time= 860.000 (fs) Energy= -92.30395 (Hartree) Temperature= 1320.071 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00051 3.60812 3.54788 -0.02695 -0.00752 0.04166 -1952.41732 704.67640 316.41459 -0.00398 0.00000 0.00000 0.00000 + C 0.89358 4.51437 4.41067 -0.03139 -0.00935 0.03403 475.20473 -335.22090 -465.74598 -0.00421 0.00000 0.00000 0.00000 + C -0.01505 1.82877 1.78692 -0.01028 -0.03153 0.00261 7.87401 1125.69594 -545.02082 0.00506 0.00000 0.00000 0.00000 + C 0.88171 2.71253 2.70787 -0.01510 -0.00342 -0.08277 -990.26373 813.81248 -1134.39229 0.00439 0.00000 0.00000 0.00000 + C 1.75361 -0.02257 1.78687 0.02056 0.05779 -0.07294 -1167.35516 1787.63787 -1049.80993 0.00942 0.00000 0.00000 0.00000 + C 2.58711 0.91319 2.62874 0.09060 -0.05083 -0.00580 541.85120 -342.15568 -1341.10805 0.01260 0.00000 0.00000 0.00000 + C 1.73201 1.73503 3.44047 -0.02332 0.02792 0.08885 -215.01699 793.84141 -1076.97462 -0.00851 0.00000 0.00000 0.00000 + C 2.60116 2.61496 4.40423 0.02807 -0.00536 0.02451 994.81802 -143.88630 1090.38978 -0.00995 0.00000 0.00000 0.00000 + C 1.77587 1.84523 0.02852 0.07450 -0.03761 0.01429 1836.29384 -354.59897 1545.58497 0.00454 0.00000 0.00000 0.00000 + C 2.73012 2.64325 0.98701 0.01150 0.01308 -0.06189 81.90506 -165.43522 889.03073 0.00486 0.00000 0.00000 0.00000 + C 1.79321 3.53363 1.72486 0.00885 0.01325 0.07524 94.63109 -1217.20524 -1339.45123 0.00623 0.00000 0.00000 0.00000 + C 2.66074 4.43697 2.68966 0.00223 0.01954 -0.02235 280.19696 -770.74393 500.32904 -0.00452 0.00000 0.00000 0.00000 + C 3.65522 1.73228 1.85474 -0.03138 0.02935 -0.02616 1276.01743 -432.52728 730.49806 -0.02136 0.00000 0.00000 0.00000 + C 4.55679 2.74686 2.71503 -0.08260 -0.07020 0.00993 -269.09828 916.91405 1113.63250 -0.00083 0.00000 0.00000 0.00000 + C 3.55275 -0.06062 0.02632 -0.02005 0.03614 -0.02119 -848.53778 30.81393 18.40248 0.00846 0.00000 0.00000 0.00000 + C 4.44169 0.81799 0.86020 0.00532 0.01867 0.00132 -146.10309 -2411.61856 748.22076 -0.00219 0.00000 0.00000 0.00000 +16 +time= 861.000 (fs) Energy= -92.30892 (Hartree) Temperature= 1401.025 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02115 3.61486 3.55277 -0.01104 -0.01537 0.03051 -2063.96990 673.60591 488.84296 -0.00684 0.00000 0.00000 0.00000 + C 0.89703 4.51063 4.40742 -0.03627 0.00273 0.03431 345.28847 -373.84228 -324.89973 -0.00380 0.00000 0.00000 0.00000 + C -0.01540 1.83872 1.78158 -0.00518 -0.04262 0.00932 -34.78262 995.35079 -534.06248 0.00491 0.00000 0.00000 0.00000 + C 0.87118 2.72053 2.69311 -0.01214 -0.00462 -0.06801 -1052.85459 799.70138 -1476.43770 0.00499 0.00000 0.00000 0.00000 + C 1.74278 -0.00230 1.77336 0.02610 0.03316 -0.05740 -1082.50763 2026.59871 -1351.20444 0.00768 0.00000 0.00000 0.00000 + C 2.59627 0.90767 2.61509 0.07228 -0.03052 0.00679 916.29794 -552.31432 -1364.91565 0.01520 0.00000 0.00000 0.00000 + C 1.72889 1.74412 3.43337 -0.01568 0.01212 0.08607 -311.58774 909.30504 -709.44422 -0.01175 0.00000 0.00000 0.00000 + C 2.61227 2.61330 4.41615 0.00727 0.00357 0.00805 1110.71192 -166.03134 1191.89339 -0.00610 0.00000 0.00000 0.00000 + C 1.79731 1.84013 0.04457 0.05607 -0.03428 0.00083 2144.18381 -510.08117 1604.83671 0.00370 0.00000 0.00000 0.00000 + C 2.73141 2.64214 0.99334 0.01758 0.00782 -0.06386 129.32333 -111.34673 633.30433 0.00694 0.00000 0.00000 0.00000 + C 1.79452 3.52201 1.71458 0.00393 0.01767 0.08850 131.06635 -1162.39267 -1028.19310 0.00824 0.00000 0.00000 0.00000 + C 2.66363 4.43007 2.69374 0.00191 0.02660 -0.02758 289.26840 -689.92199 408.09880 -0.00702 0.00000 0.00000 0.00000 + C 3.66668 1.72917 1.86097 -0.03155 0.02414 -0.02636 1146.13840 -311.15364 622.49357 -0.02159 0.00000 0.00000 0.00000 + C 4.55068 2.75312 2.72658 -0.06638 -0.06832 0.00230 -610.75825 626.68658 1154.86274 -0.00548 0.00000 0.00000 0.00000 + C 3.54343 -0.05881 0.02563 -0.01310 0.02628 -0.01264 -931.58381 180.26529 -69.03812 0.01246 0.00000 0.00000 0.00000 + C 4.44045 0.79465 0.86773 0.00716 0.04174 -0.01179 -124.23410 -2334.42956 753.86295 -0.00156 0.00000 0.00000 0.00000 +16 +time= 862.000 (fs) Energy= -92.30974 (Hartree) Temperature= 1442.563 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04225 3.62096 3.55892 0.00597 -0.02283 0.01778 -2109.86803 610.02583 615.25426 -0.00993 0.00000 0.00000 0.00000 + C 0.89898 4.50700 4.40559 -0.03860 0.01537 0.03230 195.07992 -362.58485 -182.79038 -0.00233 0.00000 0.00000 0.00000 + C -0.01596 1.84692 1.77663 0.00041 -0.05243 0.01507 -56.45667 819.11950 -495.25968 0.00415 0.00000 0.00000 0.00000 + C 0.86015 2.72833 2.67554 -0.00790 -0.00681 -0.04824 -1103.30426 780.58961 -1757.38148 0.00516 0.00000 0.00000 0.00000 + C 1.73303 0.01933 1.75748 0.03148 0.00536 -0.03700 -974.82633 2163.66215 -1588.25715 0.00559 0.00000 0.00000 0.00000 + C 2.60842 0.90088 2.60173 0.05047 -0.00829 0.01959 1214.88089 -678.52869 -1336.59552 0.01668 0.00000 0.00000 0.00000 + C 1.72513 1.75371 3.42984 -0.00705 -0.00325 0.07868 -376.64676 959.38355 -353.32336 -0.01442 0.00000 0.00000 0.00000 + C 2.62368 2.61179 4.42840 -0.01491 0.01381 -0.00957 1140.51904 -151.29048 1225.42135 -0.00176 0.00000 0.00000 0.00000 + C 1.82107 1.83361 0.06065 0.03404 -0.03049 -0.01288 2375.77392 -651.84543 1608.49735 0.00225 0.00000 0.00000 0.00000 + C 2.73343 2.64135 0.99704 0.02252 0.00315 -0.06223 201.74504 -79.02303 369.51108 0.00901 0.00000 0.00000 0.00000 + C 1.79599 3.51111 1.70796 -0.00103 0.02147 0.09628 147.06582 -1089.35181 -662.05679 0.01041 0.00000 0.00000 0.00000 + C 2.66660 4.42427 2.69668 0.00150 0.03235 -0.03053 296.93460 -579.96791 294.32776 -0.00983 0.00000 0.00000 0.00000 + C 3.67684 1.72705 1.86610 -0.03053 0.01785 -0.02675 1015.45868 -211.37522 513.74337 -0.02104 0.00000 0.00000 0.00000 + C 4.54182 2.75657 2.73823 -0.04848 -0.06287 -0.00746 -885.45612 344.18520 1164.62726 -0.00889 0.00000 0.00000 0.00000 + C 3.53357 -0.05592 0.02442 -0.00510 0.01471 -0.00342 -986.00768 288.89519 -121.06764 0.01565 0.00000 0.00000 0.00000 + C 4.43950 0.77303 0.87479 0.00863 0.06334 -0.02279 -94.89207 -2161.89360 705.34958 -0.00070 0.00000 0.00000 0.00000 +16 +time= 863.000 (fs) Energy= -92.30499 (Hartree) Temperature= 1417.752 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06310 3.62611 3.56581 0.02283 -0.02904 0.00456 -2085.53871 515.51747 689.05780 -0.01302 0.00000 0.00000 0.00000 + C 0.89933 4.50401 4.40510 -0.03874 0.02767 0.02797 35.11156 -299.16610 -48.93410 0.00010 0.00000 0.00000 0.00000 + C -0.01651 1.85294 1.77230 0.00577 -0.06048 0.01939 -55.10882 602.24601 -432.65174 0.00324 0.00000 0.00000 0.00000 + C 0.84879 2.73585 2.65597 -0.00238 -0.01023 -0.02477 -1136.32919 752.30415 -1956.53693 0.00478 0.00000 0.00000 0.00000 + C 1.72458 0.04119 1.74007 0.03712 -0.02341 -0.01338 -845.05727 2185.71476 -1740.91725 0.00390 0.00000 0.00000 0.00000 + C 2.62265 0.89375 2.58918 0.02684 0.01363 0.03131 1423.18374 -712.93492 -1255.31223 0.01744 0.00000 0.00000 0.00000 + C 1.72107 1.76317 3.42956 0.00101 -0.01660 0.06837 -406.14590 945.83421 -27.71547 -0.01681 0.00000 0.00000 0.00000 + C 2.63446 2.61084 4.44026 -0.03693 0.02398 -0.02707 1078.49500 -94.30444 1186.16258 0.00245 0.00000 0.00000 0.00000 + C 1.84623 1.82583 0.07621 0.00979 -0.02636 -0.02643 2516.14718 -778.01586 1555.54641 0.00018 0.00000 0.00000 0.00000 + C 2.73637 2.64069 0.99816 0.02602 -0.00063 -0.05678 294.47650 -66.12005 112.50807 0.01077 0.00000 0.00000 0.00000 + C 1.79742 3.50111 1.70533 -0.00544 0.02479 0.09800 142.45403 -1000.68434 -263.66969 0.01235 0.00000 0.00000 0.00000 + C 2.66963 4.41981 2.69836 0.00089 0.03639 -0.03128 302.78544 -446.31258 168.41985 -0.01244 0.00000 0.00000 0.00000 + C 3.68573 1.72568 1.87014 -0.02860 0.01125 -0.02727 888.85211 -137.67504 403.44399 -0.01989 0.00000 0.00000 0.00000 + C 4.53096 2.75741 2.74957 -0.03044 -0.05531 -0.01781 -1086.26422 84.14163 1134.07014 -0.01142 0.00000 0.00000 0.00000 + C 3.52350 -0.05243 0.02307 0.00355 0.00258 0.00560 -1007.47748 349.59230 -134.89151 0.01791 0.00000 0.00000 0.00000 + C 4.43890 0.75403 0.88090 0.01029 0.08211 -0.03128 -59.58396 -1900.13717 611.42009 0.00047 0.00000 0.00000 0.00000 +16 +time= 864.000 (fs) Energy= -92.29482 (Hartree) Temperature= 1317.851 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08302 3.63007 3.57289 0.03852 -0.03325 -0.00816 -1991.56525 395.35366 708.15192 -0.01559 0.00000 0.00000 0.00000 + C 0.89808 4.50216 4.40577 -0.03696 0.03836 0.02181 -125.47660 -184.84775 66.95091 0.00311 0.00000 0.00000 0.00000 + C -0.01683 1.85646 1.76878 0.00994 -0.06592 0.02166 -31.66474 352.11098 -352.25126 0.00240 0.00000 0.00000 0.00000 + C 0.83732 2.74295 2.63538 0.00419 -0.01481 0.00087 -1146.58523 709.91287 -2058.71364 0.00439 0.00000 0.00000 0.00000 + C 1.71766 0.06208 1.72211 0.04278 -0.05072 0.01149 -692.00312 2088.83810 -1796.02326 0.00279 0.00000 0.00000 0.00000 + C 2.63799 0.88719 2.57792 0.00301 0.03325 0.04108 1533.74118 -656.67549 -1125.64757 0.01779 0.00000 0.00000 0.00000 + C 1.71704 1.77194 3.43211 0.00750 -0.02692 0.05656 -402.38023 877.10625 255.19041 -0.01943 0.00000 0.00000 0.00000 + C 2.64371 2.61089 4.45101 -0.05721 0.03267 -0.04302 925.41211 4.73732 1074.48153 0.00621 0.00000 0.00000 0.00000 + C 1.87179 1.81696 0.09067 -0.01510 -0.02188 -0.03940 2556.20699 -887.08162 1446.49494 -0.00200 0.00000 0.00000 0.00000 + C 2.74039 2.64000 0.99694 0.02776 -0.00334 -0.04769 401.64811 -68.80869 -122.02283 0.01176 0.00000 0.00000 0.00000 + C 1.79861 3.49212 1.70674 -0.00881 0.02784 0.09346 119.56328 -898.29284 141.72678 0.01340 0.00000 0.00000 0.00000 + C 2.67269 4.41685 2.69876 0.00011 0.03833 -0.02991 306.04741 -295.95797 39.30494 -0.01437 0.00000 0.00000 0.00000 + C 3.69343 1.72476 1.87305 -0.02606 0.00506 -0.02787 770.21574 -91.23148 290.91608 -0.01832 0.00000 0.00000 0.00000 + C 4.51884 2.75596 2.76017 -0.01330 -0.04680 -0.02747 -1212.53085 -144.61652 1060.64361 -0.01339 0.00000 0.00000 0.00000 + C 3.51356 -0.04883 0.02196 0.01232 -0.00886 0.01343 -993.18682 360.18897 -111.51221 0.01919 0.00000 0.00000 0.00000 + C 4.43873 0.73842 0.88573 0.01265 0.09713 -0.03719 -17.44198 -1560.73580 482.30965 0.00206 0.00000 0.00000 0.00000 +16 +time= 865.000 (fs) Energy= -92.28087 (Hartree) Temperature= 1155.325 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10134 3.63265 3.57964 0.05244 -0.03501 -0.02004 -1832.66718 257.84367 674.50411 -0.01702 0.00000 0.00000 0.00000 + C 0.89529 4.50190 4.40734 -0.03337 0.04600 0.01463 -278.64866 -26.26410 157.22051 0.00599 0.00000 0.00000 0.00000 + C -0.01674 1.85725 1.76615 0.01195 -0.06797 0.02128 9.09651 79.52641 -262.60346 0.00159 0.00000 0.00000 0.00000 + C 0.82602 2.74944 2.61483 0.01126 -0.02042 0.02731 -1129.60886 648.63760 -2055.01845 0.00446 0.00000 0.00000 0.00000 + C 1.71251 0.08087 1.70462 0.04772 -0.07433 0.03541 -515.46114 1879.08699 -1748.43610 0.00236 0.00000 0.00000 0.00000 + C 2.65345 0.88199 2.56836 -0.01953 0.04917 0.04856 1545.84170 -519.24604 -955.71877 0.01777 0.00000 0.00000 0.00000 + C 1.71333 1.77960 3.43701 0.01208 -0.03380 0.04444 -371.72677 765.78924 489.15170 -0.02224 0.00000 0.00000 0.00000 + C 2.65060 2.61229 4.45998 -0.07411 0.03860 -0.05588 688.51929 139.79227 896.69582 0.00943 0.00000 0.00000 0.00000 + C 1.89672 1.80719 0.10351 -0.03908 -0.01701 -0.05124 2493.41926 -977.58983 1283.66615 -0.00361 0.00000 0.00000 0.00000 + C 2.74555 2.63917 0.99375 0.02763 -0.00505 -0.03563 516.08584 -82.65937 -319.09156 0.01221 0.00000 0.00000 0.00000 + C 1.79944 3.48429 1.71203 -0.01070 0.03086 0.08306 82.80023 -783.21953 528.21682 0.01305 0.00000 0.00000 0.00000 + C 2.67575 4.41547 2.69791 -0.00067 0.03787 -0.02666 306.15988 -137.52317 -84.28680 -0.01549 0.00000 0.00000 0.00000 + C 3.70005 1.72406 1.87481 -0.02328 -0.00010 -0.02856 662.11346 -70.34741 175.79521 -0.01684 0.00000 0.00000 0.00000 + C 4.50616 2.75258 2.76964 0.00233 -0.03827 -0.03559 -1267.85131 -338.14430 947.17554 -0.01519 0.00000 0.00000 0.00000 + C 3.50414 -0.04559 0.02140 0.02054 -0.01836 0.01918 -942.59326 323.51065 -55.89624 0.01958 0.00000 0.00000 0.00000 + C 4.43907 0.72683 0.88901 0.01578 0.10771 -0.04036 34.52101 -1159.19310 328.62552 0.00395 0.00000 0.00000 0.00000 +16 +time= 866.000 (fs) Energy= -92.26580 (Hartree) Temperature= 959.577 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11750 3.63378 3.58556 0.06427 -0.03416 -0.03068 -1616.11771 113.10983 591.67792 -0.01729 0.00000 0.00000 0.00000 + C 0.89112 4.50354 4.40952 -0.02795 0.04908 0.00744 -416.88527 163.95241 217.72774 0.00815 0.00000 0.00000 0.00000 + C -0.01616 1.85524 1.76441 0.01106 -0.06589 0.01815 58.23213 -201.45755 -174.59761 0.00087 0.00000 0.00000 0.00000 + C 0.81519 2.75508 2.59541 0.01803 -0.02678 0.05300 -1083.31290 564.23867 -1942.06246 0.00499 0.00000 0.00000 0.00000 + C 1.70933 0.09659 1.68860 0.05079 -0.09230 0.05651 -318.40077 1571.81056 -1602.01118 0.00290 0.00000 0.00000 0.00000 + C 2.66810 0.87883 2.56081 -0.03968 0.06027 0.05384 1464.81815 -315.94286 -754.91848 0.01754 0.00000 0.00000 0.00000 + C 1.71011 1.78586 3.44374 0.01480 -0.03733 0.03272 -322.05688 626.08955 672.92021 -0.02492 0.00000 0.00000 0.00000 + C 2.65442 2.61528 4.46663 -0.08613 0.04093 -0.06435 381.86762 299.42468 665.67694 0.01192 0.00000 0.00000 0.00000 + C 1.92004 1.79671 0.11423 -0.06069 -0.01116 -0.06136 2331.60183 -1047.87317 1071.82225 -0.00406 0.00000 0.00000 0.00000 + C 2.75185 2.63814 0.98909 0.02543 -0.00605 -0.02161 630.07100 -103.49432 -466.36612 0.01193 0.00000 0.00000 0.00000 + C 1.79983 3.47774 1.72074 -0.01087 0.03394 0.06772 38.31084 -655.60282 871.64184 0.01135 0.00000 0.00000 0.00000 + C 2.67878 4.41566 2.69597 -0.00125 0.03469 -0.02167 303.14575 19.06255 -194.47042 -0.01575 0.00000 0.00000 0.00000 + C 3.70570 1.72335 1.87538 -0.02053 -0.00366 -0.02926 565.60427 -70.75061 57.71980 -0.01528 0.00000 0.00000 0.00000 + C 4.49357 2.74762 2.77764 0.01618 -0.03034 -0.04172 -1258.46215 -496.34055 800.03345 -0.01727 0.00000 0.00000 0.00000 + C 3.49556 -0.04311 0.02163 0.02777 -0.02506 0.02218 -857.92423 247.61150 23.42382 0.01929 0.00000 0.00000 0.00000 + C 4.44007 0.71969 0.89063 0.01962 0.11330 -0.04079 99.50831 -713.83785 161.78229 0.00562 0.00000 0.00000 0.00000 +16 +time= 867.000 (fs) Energy= -92.25238 (Hartree) Temperature= 767.716 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13101 3.63350 3.59020 0.07379 -0.03083 -0.03983 -1350.61829 -28.01168 464.81797 -0.01657 0.00000 0.00000 0.00000 + C 0.88580 4.50721 4.41200 -0.02055 0.04664 0.00120 -532.67053 367.01405 248.43999 0.00940 0.00000 0.00000 0.00000 + C -0.01512 1.85050 1.76341 0.00699 -0.05927 0.01258 103.73640 -473.75441 -99.58425 0.00001 0.00000 0.00000 0.00000 + C 0.80510 2.75962 2.57818 0.02374 -0.03343 0.07636 -1008.97227 453.63289 -1722.95780 0.00577 0.00000 0.00000 0.00000 + C 1.70824 0.10849 1.67492 0.05100 -0.10348 0.07327 -108.61911 1190.32217 -1368.41471 0.00413 0.00000 0.00000 0.00000 + C 2.68110 0.87817 2.55549 -0.05646 0.06613 0.05722 1300.53346 -66.62120 -532.32450 0.01730 0.00000 0.00000 0.00000 + C 1.70749 1.79058 3.45182 0.01601 -0.03777 0.02188 -261.08569 471.89982 808.15533 -0.02694 0.00000 0.00000 0.00000 + C 2.65467 2.61997 4.47063 -0.09247 0.03921 -0.06772 25.53043 468.79950 399.57059 0.01357 0.00000 0.00000 0.00000 + C 1.94084 1.78577 0.12241 -0.07926 -0.00375 -0.06927 2080.44453 -1093.88676 818.10669 -0.00350 0.00000 0.00000 0.00000 + C 2.75920 2.63685 0.98353 0.02119 -0.00671 -0.00693 734.98676 -128.35597 -555.74902 0.01089 0.00000 0.00000 0.00000 + C 1.79976 3.47258 1.73226 -0.00936 0.03715 0.04889 -6.83374 -515.13921 1151.59498 0.00888 0.00000 0.00000 0.00000 + C 2.68176 4.41729 2.69313 -0.00153 0.02880 -0.01530 297.75576 162.62025 -284.10650 -0.01496 0.00000 0.00000 0.00000 + C 3.71051 1.72250 1.87475 -0.01801 -0.00533 -0.02988 480.50351 -85.74755 -63.27129 -0.01355 0.00000 0.00000 0.00000 + C 4.48166 2.74140 2.78392 0.02827 -0.02333 -0.04579 -1191.80011 -621.64433 627.51669 -0.01955 0.00000 0.00000 0.00000 + C 3.48813 -0.04167 0.02278 0.03361 -0.02823 0.02214 -743.30472 144.14402 115.09146 0.01858 0.00000 0.00000 0.00000 + C 4.44187 0.71724 0.89056 0.02360 0.11360 -0.03862 180.41361 -245.27158 -6.88562 0.00655 0.00000 0.00000 0.00000 +16 +time= 868.000 (fs) Energy= -92.24284 (Hartree) Temperature= 613.706 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14147 3.63194 3.59320 0.08091 -0.02540 -0.04727 -1045.67298 -155.31422 300.10403 -0.01501 0.00000 0.00000 0.00000 + C 0.87962 4.51281 4.41454 -0.01113 0.03824 -0.00354 -617.76366 560.00145 253.35258 0.00984 0.00000 0.00000 0.00000 + C -0.01379 1.84332 1.76294 0.00011 -0.04817 0.00550 132.49792 -718.66047 -47.60682 -0.00101 0.00000 0.00000 0.00000 + C 0.79599 2.76277 2.56411 0.02791 -0.03980 0.09600 -910.94622 315.56696 -1407.31041 0.00650 0.00000 0.00000 0.00000 + C 1.70926 0.11612 1.66427 0.04744 -0.10736 0.08504 102.11097 762.61834 -1065.54600 0.00564 0.00000 0.00000 0.00000 + C 2.69177 0.88024 2.55253 -0.06929 0.06677 0.05896 1066.96005 206.96870 -295.81075 0.01712 0.00000 0.00000 0.00000 + C 1.70554 1.79374 3.46080 0.01602 -0.03563 0.01195 -195.05750 315.89131 898.55421 -0.02774 0.00000 0.00000 0.00000 + C 2.65110 2.62628 4.47182 -0.09272 0.03374 -0.06599 -356.92717 631.05862 119.54340 0.01419 0.00000 0.00000 0.00000 + C 1.95837 1.77468 0.12773 -0.09415 0.00530 -0.07438 1752.58714 -1109.23096 531.65385 -0.00257 0.00000 0.00000 0.00000 + C 2.76742 2.63530 0.97769 0.01517 -0.00741 0.00694 822.43183 -155.92547 -584.46611 0.00936 0.00000 0.00000 0.00000 + C 1.79930 3.46897 1.74579 -0.00636 0.04041 0.02810 -45.66689 -361.38030 1353.68984 0.00618 0.00000 0.00000 0.00000 + C 2.68467 4.42011 2.68965 -0.00154 0.02036 -0.00800 291.27502 281.83222 -347.40887 -0.01325 0.00000 0.00000 0.00000 + C 3.71457 1.72142 1.87288 -0.01598 -0.00495 -0.03027 405.90010 -107.63178 -186.86397 -0.01172 0.00000 0.00000 0.00000 + C 4.47091 2.73422 2.78830 0.03885 -0.01746 -0.04799 -1075.07725 -717.94804 438.14837 -0.02181 0.00000 0.00000 0.00000 + C 3.48208 -0.04140 0.02485 0.03807 -0.02770 0.01911 -604.50536 27.56535 206.59518 0.01778 0.00000 0.00000 0.00000 + C 4.44465 0.71949 0.88889 0.02711 0.10880 -0.03407 277.85400 224.58829 -166.62853 0.00649 0.00000 0.00000 0.00000 +16 +time= 869.000 (fs) Energy= -92.23838 (Hartree) Temperature= 520.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14858 3.62934 3.59425 0.08572 -0.01859 -0.05266 -711.25845 -260.24693 104.64877 -0.01278 0.00000 0.00000 0.00000 + C 0.87298 4.51999 4.41692 0.00003 0.02448 -0.00679 -663.87716 718.19213 238.69324 0.00980 0.00000 0.00000 0.00000 + C -0.01246 1.83414 1.76269 -0.00872 -0.03332 -0.00182 132.83705 -917.76759 -24.88752 -0.00191 0.00000 0.00000 0.00000 + C 0.78803 2.76428 2.55401 0.03035 -0.04528 0.11086 -795.65182 151.08935 -1010.42610 0.00656 0.00000 0.00000 0.00000 + C 1.71224 0.11930 1.65713 0.03981 -0.10418 0.09173 298.14006 318.79242 -713.98218 0.00689 0.00000 0.00000 0.00000 + C 2.69957 0.88507 2.55201 -0.07780 0.06248 0.05913 780.37103 483.10152 -52.04354 0.01690 0.00000 0.00000 0.00000 + C 1.70425 1.79543 3.47028 0.01516 -0.03134 0.00288 -128.91567 168.63758 947.95908 -0.02698 0.00000 0.00000 0.00000 + C 2.64370 2.63399 4.47029 -0.08728 0.02518 -0.05987 -740.40857 770.61468 -153.30167 0.01382 0.00000 0.00000 0.00000 + C 1.97200 1.76381 0.12997 -0.10499 0.01580 -0.07615 1363.22821 -1087.26381 224.08836 -0.00162 0.00000 0.00000 0.00000 + C 2.77627 2.63343 0.97213 0.00771 -0.00830 0.01863 885.02940 -186.50888 -555.79111 0.00746 0.00000 0.00000 0.00000 + C 1.79858 3.46703 1.76049 -0.00234 0.04334 0.00710 -72.06694 -194.23232 1469.84063 0.00381 0.00000 0.00000 0.00000 + C 2.68752 4.42377 2.68585 -0.00129 0.00987 -0.00035 284.80073 366.08693 -380.52434 -0.01089 0.00000 0.00000 0.00000 + C 3.71797 1.72014 1.86976 -0.01468 -0.00257 -0.03019 339.74379 -128.03503 -312.03389 -0.00978 0.00000 0.00000 0.00000 + C 4.46176 2.72632 2.79070 0.04814 -0.01280 -0.04864 -914.56596 -790.06139 239.71086 -0.02357 0.00000 0.00000 0.00000 + C 3.47761 -0.04227 0.02770 0.04106 -0.02370 0.01354 -447.22968 -86.88258 285.57572 0.01686 0.00000 0.00000 0.00000 + C 4.44855 0.72623 0.88582 0.02935 0.09912 -0.02737 389.82398 674.48391 -307.52631 0.00543 0.00000 0.00000 0.00000 +16 +time= 870.000 (fs) Energy= -92.23918 (Hartree) Temperature= 496.853 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15215 3.62597 3.59312 0.08818 -0.01138 -0.05555 -356.90109 -337.16620 -113.07802 -0.01018 0.00000 0.00000 0.00000 + C 0.86634 4.52819 4.41903 0.01219 0.00667 -0.00891 -663.81324 819.34911 210.61441 0.00952 0.00000 0.00000 0.00000 + C -0.01150 1.82358 1.76236 -0.01841 -0.01598 -0.00817 96.70422 -1055.58857 -32.42066 -0.00255 0.00000 0.00000 0.00000 + C 0.78133 2.76392 2.54849 0.03132 -0.04926 0.12010 -670.23928 -36.17112 -552.08451 0.00561 0.00000 0.00000 0.00000 + C 1.71687 0.11818 1.65378 0.02858 -0.09475 0.09405 462.68448 -111.99962 -334.70939 0.00767 0.00000 0.00000 0.00000 + C 2.70416 0.89248 2.55394 -0.08183 0.05385 0.05770 458.62786 741.38747 192.44228 0.01639 0.00000 0.00000 0.00000 + C 1.70359 1.79582 3.47988 0.01351 -0.02520 -0.00549 -66.28592 39.01690 959.85285 -0.02467 0.00000 0.00000 0.00000 + C 2.63269 2.64274 4.46628 -0.07665 0.01454 -0.05055 -1101.32652 874.66667 -400.85611 0.01261 0.00000 0.00000 0.00000 + C 1.98129 1.75359 0.12906 -0.11177 0.02734 -0.07451 929.09297 -1021.99270 -90.77903 -0.00093 0.00000 0.00000 0.00000 + C 2.78544 2.63122 0.96734 -0.00058 -0.00920 0.02705 916.84699 -220.87621 -478.77203 0.00543 0.00000 0.00000 0.00000 + C 1.79776 3.46688 1.77548 0.00209 0.04559 -0.01241 -81.79430 -15.08098 1499.18418 0.00190 0.00000 0.00000 0.00000 + C 2.69031 4.42784 2.68203 -0.00098 -0.00202 0.00708 279.40668 406.85037 -381.97463 -0.00804 0.00000 0.00000 0.00000 + C 3.72076 1.71875 1.86539 -0.01429 0.00155 -0.02944 278.98550 -138.71038 -436.86458 -0.00773 0.00000 0.00000 0.00000 + C 4.45460 2.71789 2.79108 0.05622 -0.00934 -0.04798 -715.58616 -843.02930 38.61851 -0.02444 0.00000 0.00000 0.00000 + C 3.47483 -0.04412 0.03112 0.04283 -0.01679 0.00614 -277.51651 -184.89952 341.53785 0.01567 0.00000 0.00000 0.00000 + C 4.45366 0.73707 0.88161 0.02979 0.08522 -0.01896 511.11432 1084.24407 -420.71111 0.00376 0.00000 0.00000 0.00000 +16 +time= 871.000 (fs) Energy= -92.24462 (Hartree) Temperature= 539.398 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.15207 3.62213 3.58969 0.08821 -0.00450 -0.05546 7.64719 -384.44074 -342.78338 -0.00753 0.00000 0.00000 0.00000 + C 0.86021 4.53665 4.42077 0.02425 -0.01334 -0.01044 -613.45925 846.71847 173.75630 0.00913 0.00000 0.00000 0.00000 + C -0.01129 1.81236 1.76170 -0.02777 0.00236 -0.01246 20.54712 -1121.88529 -66.25593 -0.00285 0.00000 0.00000 0.00000 + C 0.77592 2.76152 2.54793 0.03131 -0.05138 0.12308 -540.80912 -240.06127 -55.58038 0.00378 0.00000 0.00000 0.00000 + C 1.72268 0.11314 1.65432 0.01470 -0.08027 0.09294 580.79991 -503.97467 54.11527 0.00798 0.00000 0.00000 0.00000 + C 2.70536 0.90212 2.55824 -0.08123 0.04165 0.05440 120.26328 963.81045 430.95942 0.01523 0.00000 0.00000 0.00000 + C 1.70349 1.79516 3.48925 0.01111 -0.01763 -0.01335 -10.48974 -65.40001 937.11291 -0.02108 0.00000 0.00000 0.00000 + C 2.61850 2.65208 4.46018 -0.06161 0.00283 -0.03925 -1418.28855 934.56405 -609.88246 0.01076 0.00000 0.00000 0.00000 + C 1.98596 1.74449 0.12507 -0.11457 0.03914 -0.06983 466.93673 -909.16085 -398.87540 -0.00084 0.00000 0.00000 0.00000 + C 2.79459 2.62863 0.96367 -0.00935 -0.00958 0.03151 914.38869 -259.11700 -366.96039 0.00347 0.00000 0.00000 0.00000 + C 1.79703 3.46861 1.78996 0.00632 0.04655 -0.02889 -73.19969 173.19621 1447.82858 0.00040 0.00000 0.00000 0.00000 + C 2.69306 4.43182 2.67850 -0.00071 -0.01425 0.01363 275.28343 398.28149 -352.73554 -0.00481 0.00000 0.00000 0.00000 + C 3.72295 1.71743 1.85981 -0.01498 0.00696 -0.02772 219.85753 -132.52282 -558.63734 -0.00561 0.00000 0.00000 0.00000 + C 4.44977 2.70907 2.78949 0.06291 -0.00706 -0.04629 -483.21558 -881.86551 -159.81174 -0.02411 0.00000 0.00000 0.00000 + C 3.47383 -0.04666 0.03479 0.04359 -0.00795 -0.00219 -100.47762 -254.52935 366.88783 0.01413 0.00000 0.00000 0.00000 + C 4.46000 0.75144 0.87662 0.02799 0.06781 -0.00924 634.21566 1436.38683 -499.13774 0.00197 0.00000 0.00000 0.00000 +16 +time= 872.000 (fs) Energy= -92.25361 (Hartree) Temperature= 636.296 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14835 3.61809 3.58397 0.08566 0.00135 -0.05172 372.29236 -403.38194 -572.20895 -0.00496 0.00000 0.00000 0.00000 + C 0.85508 4.54456 4.42207 0.03493 -0.03346 -0.01180 -513.22050 791.21679 130.46103 0.00869 0.00000 0.00000 0.00000 + C -0.01224 1.80124 1.76052 -0.03592 0.01997 -0.01434 -94.31049 -1112.46055 -117.89463 -0.00296 0.00000 0.00000 0.00000 + C 0.77181 2.75699 2.55246 0.03095 -0.05129 0.11950 -411.40590 -452.85006 453.20512 0.00147 0.00000 0.00000 0.00000 + C 1.72909 0.10478 1.65870 -0.00056 -0.06224 0.08940 641.54699 -836.22305 438.27895 0.00798 0.00000 0.00000 0.00000 + C 2.70321 0.91348 2.56480 -0.07603 0.02670 0.04905 -215.62562 1135.67901 655.77706 0.01319 0.00000 0.00000 0.00000 + C 1.70384 1.79378 3.49807 0.00798 -0.00888 -0.02064 35.38814 -138.64739 881.78997 -0.01668 0.00000 0.00000 0.00000 + C 2.60177 2.66154 4.45246 -0.04298 -0.00895 -0.02713 -1673.07720 945.92917 -772.25705 0.00849 0.00000 0.00000 0.00000 + C 1.98589 1.73702 0.11819 -0.11349 0.05016 -0.06260 -6.81022 -747.68390 -687.69722 -0.00140 0.00000 0.00000 0.00000 + C 2.80334 2.62564 0.96130 -0.01808 -0.00882 0.03173 875.69504 -299.06741 -236.78727 0.00157 0.00000 0.00000 0.00000 + C 1.79656 3.47226 1.80325 0.00980 0.04573 -0.04135 -47.12563 365.30166 1328.28603 -0.00075 0.00000 0.00000 0.00000 + C 2.69579 4.43521 2.67554 -0.00065 -0.02577 0.01877 272.30840 339.00806 -296.48328 -0.00137 0.00000 0.00000 0.00000 + C 3.72453 1.71639 1.85307 -0.01683 0.01309 -0.02479 157.89883 -104.07877 -673.37508 -0.00352 0.00000 0.00000 0.00000 + C 4.44754 2.69996 2.78597 0.06799 -0.00574 -0.04360 -223.14779 -911.38602 -351.32916 -0.02239 0.00000 0.00000 0.00000 + C 3.47463 -0.04954 0.03837 0.04343 0.00175 -0.01058 79.70841 -287.76466 357.70372 0.01219 0.00000 0.00000 0.00000 + C 4.46750 0.76860 0.87125 0.02393 0.04781 0.00115 749.88517 1716.40906 -537.46924 0.00047 0.00000 0.00000 0.00000 +16 +time= 873.000 (fs) Energy= -92.26486 (Hartree) Temperature= 771.589 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.14108 3.61411 3.57611 0.08037 0.00593 -0.04397 726.41994 -398.18775 -786.30914 -0.00250 0.00000 0.00000 0.00000 + C 0.85139 4.55109 4.42289 0.04305 -0.05171 -0.01298 -368.82194 652.50882 81.40294 0.00832 0.00000 0.00000 0.00000 + C -0.01466 1.79094 1.75875 -0.04214 0.03528 -0.01392 -242.86238 -1030.27121 -177.46680 -0.00305 0.00000 0.00000 0.00000 + C 0.76898 2.75034 2.56193 0.03075 -0.04870 0.10922 -283.48071 -665.25943 947.00267 -0.00079 0.00000 0.00000 0.00000 + C 1.73548 0.09384 1.66678 -0.01579 -0.04222 0.08404 639.18318 -1093.93329 807.63984 0.00767 0.00000 0.00000 0.00000 + C 2.69791 0.92593 2.57339 -0.06639 0.01000 0.04151 -530.00746 1245.72018 858.29881 0.01026 0.00000 0.00000 0.00000 + C 1.70452 1.79202 3.50603 0.00415 0.00057 -0.02703 68.37087 -175.73724 796.17286 -0.01208 0.00000 0.00000 0.00000 + C 2.58327 2.67063 4.44361 -0.02179 -0.01966 -0.01524 -1850.80518 908.56126 -884.68147 0.00595 0.00000 0.00000 0.00000 + C 1.98113 1.73161 0.10873 -0.10865 0.05914 -0.05346 -476.07086 -540.66350 -946.79275 -0.00250 0.00000 0.00000 0.00000 + C 2.81135 2.62228 0.96024 -0.02647 -0.00628 0.02786 800.89648 -335.88330 -105.85492 -0.00038 0.00000 0.00000 0.00000 + C 1.79649 3.47780 1.81482 0.01228 0.04264 -0.04944 -6.64823 553.98707 1157.03680 -0.00160 0.00000 0.00000 0.00000 + C 2.69848 4.43753 2.67335 -0.00094 -0.03529 0.02214 269.59662 232.11340 -219.14357 0.00210 0.00000 0.00000 0.00000 + C 3.72542 1.71588 1.84531 -0.01974 0.01928 -0.02062 88.26685 -50.30417 -776.15182 -0.00151 0.00000 0.00000 0.00000 + C 4.44812 2.69060 2.78065 0.07096 -0.00499 -0.04010 57.92778 -935.47924 -531.88588 -0.01940 0.00000 0.00000 0.00000 + C 3.47722 -0.05235 0.04150 0.04239 0.01108 -0.01820 259.23915 -280.88538 313.70115 0.00994 0.00000 0.00000 0.00000 + C 4.47599 0.78774 0.86592 0.01790 0.02624 0.01158 848.79588 1913.71376 -532.96873 -0.00044 0.00000 0.00000 0.00000 +16 +time= 874.000 (fs) Energy= -92.27705 (Hartree) Temperature= 927.941 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.13050 3.61037 3.56642 0.07228 0.00911 -0.03210 1058.71684 -373.98702 -968.45340 -0.00023 0.00000 0.00000 0.00000 + C 0.84948 4.55547 4.42316 0.04761 -0.06633 -0.01380 -190.80982 438.37899 27.36869 0.00796 0.00000 0.00000 0.00000 + C -0.01883 1.78209 1.75639 -0.04577 0.04696 -0.01181 -417.06289 -884.72404 -235.38163 -0.00315 0.00000 0.00000 0.00000 + C 0.76741 2.74167 2.57591 0.03097 -0.04368 0.09244 -156.33276 -866.95008 1398.22733 -0.00238 0.00000 0.00000 0.00000 + C 1.74122 0.08115 1.67833 -0.02965 -0.02181 0.07705 573.92282 -1268.83429 1154.75466 0.00714 0.00000 0.00000 0.00000 + C 2.68986 0.93880 2.58368 -0.05279 -0.00750 0.03205 -804.50140 1286.72954 1029.58312 0.00665 0.00000 0.00000 0.00000 + C 1.70538 1.79028 3.51287 -0.00014 0.01010 -0.03203 85.55539 -173.73207 684.04242 -0.00815 0.00000 0.00000 0.00000 + C 2.56386 2.67890 4.43413 0.00070 -0.02836 -0.00410 -1940.86543 826.94561 -948.05230 0.00332 0.00000 0.00000 0.00000 + C 1.97188 1.72865 0.09704 -0.09987 0.06481 -0.04300 -925.26847 -296.50253 -1168.19659 -0.00380 0.00000 0.00000 0.00000 + C 2.81827 2.61866 0.96033 -0.03434 -0.00151 0.02037 691.48636 -362.16715 8.96726 -0.00243 0.00000 0.00000 0.00000 + C 1.79693 3.48510 1.82434 0.01373 0.03706 -0.05310 44.13745 729.95074 952.26803 -0.00238 0.00000 0.00000 0.00000 + C 2.70114 4.43839 2.67207 -0.00167 -0.04172 0.02357 265.73973 85.85700 -127.98133 0.00550 0.00000 0.00000 0.00000 + C 3.72548 1.71617 1.83669 -0.02342 0.02485 -0.01513 6.65286 29.05483 -861.75231 0.00031 0.00000 0.00000 0.00000 + C 4.45163 2.68104 2.77367 0.07124 -0.00440 -0.03581 351.33201 -956.45283 -698.05515 -0.01545 0.00000 0.00000 0.00000 + C 3.48156 -0.05470 0.04388 0.04065 0.01898 -0.02433 434.50106 -235.43282 238.10837 0.00736 0.00000 0.00000 0.00000 + C 4.48522 0.80796 0.86106 0.01044 0.00437 0.02123 922.79623 2021.86612 -485.44717 -0.00027 0.00000 0.00000 0.00000 +16 +time= 875.000 (fs) Energy= -92.28883 (Hartree) Temperature= 1087.813 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11692 3.60700 3.55541 0.06170 0.01127 -0.01649 1357.56102 -336.54810 -1101.57423 0.00196 0.00000 0.00000 0.00000 + C 0.84954 4.55711 4.42286 0.04790 -0.07604 -0.01377 6.02495 163.90888 -30.08508 0.00730 0.00000 0.00000 0.00000 + C -0.02490 1.77518 1.75355 -0.04638 0.05404 -0.00865 -606.27969 -690.81390 -284.57954 -0.00333 0.00000 0.00000 0.00000 + C 0.76713 2.73119 2.59371 0.03160 -0.03654 0.06992 -28.26717 -1047.78826 1780.01664 -0.00294 0.00000 0.00000 0.00000 + C 1.74574 0.06756 1.69306 -0.04083 -0.00252 0.06807 451.34201 -1359.24539 1472.92757 0.00687 0.00000 0.00000 0.00000 + C 2.67963 0.95136 2.59530 -0.03613 -0.02472 0.02123 -1022.74806 1255.47350 1161.72622 0.00259 0.00000 0.00000 0.00000 + C 1.70623 1.78896 3.51838 -0.00470 0.01898 -0.03514 84.98297 -132.22118 551.23372 -0.00522 0.00000 0.00000 0.00000 + C 2.54448 2.68599 4.42448 0.02314 -0.03412 0.00604 -1937.95297 709.45312 -965.39934 0.00045 0.00000 0.00000 0.00000 + C 1.95850 1.72836 0.08358 -0.08719 0.06612 -0.03168 -1338.18442 -28.79174 -1346.36601 -0.00472 0.00000 0.00000 0.00000 + C 2.82376 2.61497 0.96126 -0.04166 0.00558 0.01007 549.51938 -368.64993 92.80326 -0.00469 0.00000 0.00000 0.00000 + C 1.79794 3.49393 1.83166 0.01434 0.02898 -0.05286 100.90887 882.93425 732.33737 -0.00313 0.00000 0.00000 0.00000 + C 2.70373 4.43752 2.67176 -0.00304 -0.04409 0.02305 258.85339 -86.88312 -30.90001 0.00869 0.00000 0.00000 0.00000 + C 3.72458 1.71749 1.82745 -0.02729 0.02908 -0.00870 -90.16358 131.53790 -924.70270 0.00179 0.00000 0.00000 0.00000 + C 4.45809 2.67129 2.76521 0.06809 -0.00344 -0.03078 645.89646 -974.87116 -846.50702 -0.01115 0.00000 0.00000 0.00000 + C 3.48759 -0.05627 0.04526 0.03824 0.02469 -0.02861 602.55965 -157.19342 137.11693 0.00452 0.00000 0.00000 0.00000 + C 4.49488 0.82835 0.85708 0.00202 -0.01657 0.02952 965.94719 2039.69854 -398.04778 0.00100 0.00000 0.00000 0.00000 +16 +time= 876.000 (fs) Energy= -92.29890 (Hartree) Temperature= 1233.746 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10080 3.60410 3.54371 0.04898 0.01257 0.00202 1612.70122 -290.13107 -1170.06126 0.00413 0.00000 0.00000 0.00000 + C 0.85158 4.55561 4.42199 0.04378 -0.07999 -0.01251 204.11988 -150.64347 -87.34355 0.00630 0.00000 0.00000 0.00000 + C -0.03288 1.77051 1.75034 -0.04375 0.05598 -0.00530 -797.98598 -467.57870 -320.65935 -0.00376 0.00000 0.00000 0.00000 + C 0.76815 2.71920 2.61440 0.03229 -0.02766 0.04293 102.41368 -1199.03849 2068.80178 -0.00245 0.00000 0.00000 0.00000 + C 1.74856 0.05386 1.71060 -0.04811 0.01431 0.05666 282.58571 -1369.85635 1754.04899 0.00714 0.00000 0.00000 0.00000 + C 2.66791 0.96289 2.60779 -0.01764 -0.04047 0.00977 -1172.06856 1153.10261 1249.19678 -0.00179 0.00000 0.00000 0.00000 + C 1.70689 1.78842 3.52244 -0.00901 0.02634 -0.03577 65.60705 -53.92133 405.64321 -0.00289 0.00000 0.00000 0.00000 + C 2.52606 2.69167 4.41507 0.04421 -0.03640 0.01544 -1842.22368 568.20248 -940.75488 -0.00291 0.00000 0.00000 0.00000 + C 1.94151 1.73080 0.06880 -0.07058 0.06232 -0.01993 -1698.62857 244.38656 -1477.67490 -0.00467 0.00000 0.00000 0.00000 + C 2.82754 2.61152 0.96260 -0.04834 0.01471 -0.00205 377.31692 -345.77229 134.13146 -0.00717 0.00000 0.00000 0.00000 + C 1.79955 3.50396 1.83680 0.01446 0.01867 -0.04946 160.26375 1002.55662 513.47990 -0.00374 0.00000 0.00000 0.00000 + C 2.70619 4.43483 2.67240 -0.00516 -0.04196 0.02068 246.31859 -269.35894 64.09303 0.01157 0.00000 0.00000 0.00000 + C 3.72255 1.72001 1.81784 -0.03066 0.03145 -0.00170 -202.93299 251.60280 -961.00059 0.00296 0.00000 0.00000 0.00000 + C 4.46737 2.66140 2.75547 0.06075 -0.00166 -0.02514 927.47316 -989.27251 -974.08631 -0.00719 0.00000 0.00000 0.00000 + C 3.49520 -0.05683 0.04544 0.03524 0.02774 -0.03088 760.71207 -55.28671 18.50735 0.00174 0.00000 0.00000 0.00000 + C 4.50462 0.84806 0.85432 -0.00682 -0.03543 0.03594 974.32776 1971.00879 -276.32167 0.00273 0.00000 0.00000 0.00000 +16 +time= 877.000 (fs) Energy= -92.30600 (Hartree) Temperature= 1348.760 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08264 3.60172 3.53209 0.03457 0.01311 0.02209 1815.30638 -238.27363 -1161.88682 0.00634 0.00000 0.00000 0.00000 + C 0.85543 4.55079 4.42059 0.03563 -0.07803 -0.00995 385.23095 -481.50323 -139.26222 0.00515 0.00000 0.00000 0.00000 + C -0.04266 1.76814 1.74691 -0.03791 0.05280 -0.00221 -978.79197 -236.26956 -342.76868 -0.00475 0.00000 0.00000 0.00000 + C 0.77051 2.70607 2.63686 0.03258 -0.01736 0.01285 236.01706 -1313.51716 2246.11101 -0.00120 0.00000 0.00000 0.00000 + C 1.74940 0.04075 1.73048 -0.05058 0.02778 0.04241 83.76629 -1310.83726 1988.13798 0.00784 0.00000 0.00000 0.00000 + C 2.65546 0.97274 2.62068 0.00135 -0.05379 -0.00158 -1244.93189 985.62997 1289.39880 -0.00615 0.00000 0.00000 0.00000 + C 1.70717 1.78897 3.52502 -0.01263 0.03125 -0.03354 28.46100 54.84824 257.56917 -0.00071 0.00000 0.00000 0.00000 + C 2.50946 2.69585 4.40630 0.06296 -0.03497 0.02458 -1659.34393 417.55726 -877.08730 -0.00644 0.00000 0.00000 0.00000 + C 1.92161 1.73582 0.05320 -0.05046 0.05333 -0.00782 -1990.34367 501.90756 -1560.26893 -0.00348 0.00000 0.00000 0.00000 + C 2.82931 2.60866 0.96386 -0.05421 0.02531 -0.01475 177.54490 -285.08388 125.49106 -0.00948 0.00000 0.00000 0.00000 + C 1.80175 3.51475 1.83988 0.01432 0.00670 -0.04380 220.14809 1079.61887 308.78688 -0.00418 0.00000 0.00000 0.00000 + C 2.70844 4.43040 2.67389 -0.00803 -0.03521 0.01655 225.07961 -442.99111 149.43025 0.01411 0.00000 0.00000 0.00000 + C 3.71926 1.72382 1.80815 -0.03298 0.03154 0.00530 -329.59504 381.49200 -968.19601 0.00365 0.00000 0.00000 0.00000 + C 4.47915 2.65143 2.74469 0.04860 0.00141 -0.01904 1178.71582 -996.24650 -1078.20006 -0.00398 0.00000 0.00000 0.00000 + C 3.50426 -0.05623 0.04435 0.03176 0.02804 -0.03103 906.50818 59.29364 -109.35234 -0.00104 0.00000 0.00000 0.00000 + C 4.51408 0.86631 0.85304 -0.01554 -0.05121 0.04015 946.22822 1824.37478 -127.90278 0.00432 0.00000 0.00000 0.00000 +16 +time= 878.000 (fs) Energy= -92.30906 (Hartree) Temperature= 1417.187 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06306 3.59988 3.52138 0.01924 0.01276 0.04195 1958.38113 -184.23850 -1070.59973 0.00872 0.00000 0.00000 0.00000 + C 0.86076 4.54275 4.41879 0.02433 -0.07048 -0.00616 532.69492 -804.31816 -180.46153 0.00415 0.00000 0.00000 0.00000 + C -0.05402 1.76796 1.74339 -0.02928 0.04515 0.00041 -1135.40093 -18.15775 -351.97586 -0.00668 0.00000 0.00000 0.00000 + C 0.77422 2.69221 2.65985 0.03158 -0.00596 -0.01853 370.85475 -1385.47028 2299.17739 0.00054 0.00000 0.00000 0.00000 + C 1.74815 0.02879 1.75211 -0.04793 0.03734 0.02520 -125.19844 -1196.17702 2163.42306 0.00881 0.00000 0.00000 0.00000 + C 2.64307 0.98037 2.63351 0.01956 -0.06391 -0.01201 -1239.19317 763.06238 1282.83459 -0.00990 0.00000 0.00000 0.00000 + C 1.70693 1.79081 3.52620 -0.01493 0.03283 -0.02835 -23.60338 183.85518 118.85396 0.00159 0.00000 0.00000 0.00000 + C 2.49547 2.69858 4.39855 0.07866 -0.03007 0.03368 -1398.87236 272.78967 -775.52494 -0.00990 0.00000 0.00000 0.00000 + C 1.89962 1.74304 0.03728 -0.02721 0.03948 0.00469 -2198.82323 722.24172 -1592.65698 -0.00116 0.00000 0.00000 0.00000 + C 2.82885 2.60686 0.96450 -0.05902 0.03661 -0.02694 -46.42211 -180.60486 64.45842 -0.01129 0.00000 0.00000 0.00000 + C 1.80454 3.52582 1.84116 0.01410 -0.00618 -0.03679 279.48561 1107.12782 127.65498 -0.00460 0.00000 0.00000 0.00000 + C 2.71036 4.42451 2.67607 -0.01154 -0.02446 0.01098 192.02824 -588.75914 217.80725 0.01631 0.00000 0.00000 0.00000 + C 3.71460 1.72894 1.79869 -0.03389 0.02921 0.01166 -465.79655 511.71870 -946.34189 0.00359 0.00000 0.00000 0.00000 + C 4.49295 2.64153 2.73312 0.03132 0.00609 -0.01263 1379.78213 -990.59199 -1156.98781 -0.00182 0.00000 0.00000 0.00000 + C 3.51464 -0.05448 0.04197 0.02789 0.02575 -0.02907 1037.97673 175.05914 -237.71326 -0.00386 0.00000 0.00000 0.00000 + C 4.52290 0.88243 0.85342 -0.02372 -0.06323 0.04194 882.10666 1612.46310 38.05236 0.00551 0.00000 0.00000 0.00000 +16 +time= 879.000 (fs) Energy= -92.30743 (Hartree) Temperature= 1427.306 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04268 3.59856 3.51241 0.00376 0.01115 0.05966 2038.14332 -131.71977 -897.17378 0.01118 0.00000 0.00000 0.00000 + C 0.86710 4.53179 4.41673 0.01105 -0.05821 -0.00145 633.52655 -1095.97207 -205.95040 0.00349 0.00000 0.00000 0.00000 + C -0.06658 1.76964 1.73989 -0.01862 0.03415 0.00255 -1256.23305 168.26916 -350.28193 -0.00936 0.00000 0.00000 0.00000 + C 0.77924 2.67811 2.68208 0.02858 0.00628 -0.04913 501.65757 -1410.34382 2222.56967 0.00218 0.00000 0.00000 0.00000 + C 1.74492 0.01837 1.77479 -0.04041 0.04321 0.00553 -323.14906 -1042.02887 2267.61502 0.01011 0.00000 0.00000 0.00000 + C 2.63149 0.98536 2.64584 0.03582 -0.07025 -0.02093 -1158.10128 498.57354 1233.17538 -0.01321 0.00000 0.00000 0.00000 + C 1.70608 1.79400 3.52622 -0.01520 0.03049 -0.02039 -85.12214 319.34679 1.61622 0.00443 0.00000 0.00000 0.00000 + C 2.48474 2.70006 4.39218 0.09073 -0.02244 0.04234 -1073.44856 148.21912 -636.29626 -0.01323 0.00000 0.00000 0.00000 + C 1.87651 1.75189 0.02154 -0.00143 0.02150 0.01797 -2311.11334 885.21932 -1573.26171 0.00177 0.00000 0.00000 0.00000 + C 2.82594 2.60656 0.96403 -0.06237 0.04756 -0.03760 -290.22538 -29.48598 -46.93237 -0.01248 0.00000 0.00000 0.00000 + C 1.80792 3.53664 1.84092 0.01374 -0.01925 -0.02930 337.98253 1081.35791 -24.46746 -0.00486 0.00000 0.00000 0.00000 + C 2.71181 4.41761 2.67870 -0.01531 -0.01070 0.00426 144.52216 -690.11803 263.17564 0.01828 0.00000 0.00000 0.00000 + C 3.70854 1.73526 1.78971 -0.03332 0.02459 0.01692 -605.69790 632.26625 -898.13598 0.00302 0.00000 0.00000 0.00000 + C 4.50805 2.63187 2.72102 0.00898 0.01253 -0.00615 1509.48382 -965.65942 -1209.20620 -0.00062 0.00000 0.00000 0.00000 + C 3.52618 -0.05167 0.03839 0.02376 0.02133 -0.02529 1153.51930 281.29556 -357.90527 -0.00647 0.00000 0.00000 0.00000 + C 4.53074 0.89594 0.85553 -0.03112 -0.07102 0.04110 784.25548 1350.78031 211.45942 0.00577 0.00000 0.00000 0.00000 +16 +time= 880.000 (fs) Energy= -92.30121 (Hartree) Temperature= 1374.930 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02214 3.59770 3.50591 -0.01110 0.00797 0.07339 2054.02198 -85.86626 -650.51492 0.01363 0.00000 0.00000 0.00000 + C 0.87389 4.51842 4.41461 -0.00267 -0.04233 0.00381 679.57134 -1336.86515 -211.97900 0.00318 0.00000 0.00000 0.00000 + C -0.07991 1.77274 1.73649 -0.00673 0.02116 0.00428 -1332.85415 309.22456 -339.77578 -0.01223 0.00000 0.00000 0.00000 + C 0.78544 2.66427 2.70227 0.02337 0.01920 -0.07701 620.18630 -1384.60162 2019.40513 0.00352 0.00000 0.00000 0.00000 + C 1.74002 0.00974 1.79769 -0.02873 0.04629 -0.01581 -489.89894 -863.59451 2290.44541 0.01121 0.00000 0.00000 0.00000 + C 2.62140 0.98744 2.65731 0.04925 -0.07248 -0.02775 -1009.64584 207.86951 1146.61936 -0.01619 0.00000 0.00000 0.00000 + C 1.70461 1.79845 3.52539 -0.01278 0.02398 -0.01007 -147.60598 445.18949 -82.71132 0.00737 0.00000 0.00000 0.00000 + C 2.47776 2.70061 4.38757 0.09881 -0.01323 0.04998 -697.97772 55.20366 -461.27017 -0.01577 0.00000 0.00000 0.00000 + C 1.85334 1.76163 0.00655 0.02558 0.00073 0.03204 -2316.66281 973.85810 -1499.00178 0.00454 0.00000 0.00000 0.00000 + C 2.82047 2.60823 0.96201 -0.06371 0.05711 -0.04600 -547.73236 166.93082 -202.42438 -0.01303 0.00000 0.00000 0.00000 + C 1.81187 3.54665 1.83946 0.01310 -0.03168 -0.02206 395.13659 1001.51970 -145.62979 -0.00481 0.00000 0.00000 0.00000 + C 2.71262 4.41026 2.68151 -0.01890 0.00466 -0.00300 81.56325 -734.60575 280.75241 0.02015 0.00000 0.00000 0.00000 + C 3.70111 1.74260 1.78143 -0.03159 0.01800 0.02075 -743.11501 733.69172 -828.17922 0.00219 0.00000 0.00000 0.00000 + C 4.52352 2.62273 2.70868 -0.01735 0.02028 0.00006 1546.96797 -914.11229 -1234.63782 0.00040 0.00000 0.00000 0.00000 + C 3.53870 -0.04798 0.03377 0.01949 0.01534 -0.01997 1252.11313 369.24430 -462.46711 -0.00914 0.00000 0.00000 0.00000 + C 4.53730 0.90651 0.85935 -0.03753 -0.07432 0.03767 655.93225 1056.91372 381.36899 0.00499 0.00000 0.00000 0.00000 +16 +time= 881.000 (fs) Energy= -92.29145 (Hartree) Temperature= 1267.360 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00205 3.59717 3.50243 -0.02485 0.00321 0.08196 2008.49588 -53.10035 -347.15096 0.01563 0.00000 0.00000 0.00000 + C 0.88058 4.50330 4.41265 -0.01554 -0.02404 0.00935 668.93006 -1512.06816 -196.29631 0.00323 0.00000 0.00000 0.00000 + C -0.09351 1.77670 1.73327 0.00556 0.00751 0.00587 -1360.29296 396.51747 -322.17893 -0.01508 0.00000 0.00000 0.00000 + C 0.79261 2.65121 2.71928 0.01614 0.03252 -0.10052 717.19859 -1305.38943 1700.90777 0.00477 0.00000 0.00000 0.00000 + C 1.73393 0.00301 1.81994 -0.01389 0.04747 -0.03770 -608.29587 -672.37114 2225.00313 0.01177 0.00000 0.00000 0.00000 + C 2.61334 0.98652 2.66763 0.05918 -0.07053 -0.03205 -805.63580 -91.96045 1031.79548 -0.01841 0.00000 0.00000 0.00000 + C 1.70261 1.80389 3.52415 -0.00726 0.01370 0.00189 -200.05126 544.13815 -124.42564 0.00989 0.00000 0.00000 0.00000 + C 2.47487 2.70061 4.38502 0.10271 -0.00352 0.05567 -289.06456 0.33858 -254.69413 -0.01725 0.00000 0.00000 0.00000 + C 1.83124 1.77140 -0.00711 0.05167 -0.02102 0.04614 -2210.50395 976.71321 -1366.61033 0.00640 0.00000 0.00000 0.00000 + C 2.81236 2.61226 0.95808 -0.06257 0.06419 -0.05153 -810.74473 402.89344 -392.67985 -0.01269 0.00000 0.00000 0.00000 + C 1.81637 3.55536 1.83709 0.01181 -0.04281 -0.01551 449.67845 870.35212 -236.90750 -0.00456 0.00000 0.00000 0.00000 + C 2.71266 4.40311 2.68419 -0.02166 0.02010 -0.01009 3.80741 -715.53237 268.27505 0.02148 0.00000 0.00000 0.00000 + C 3.69238 1.75068 1.77400 -0.02917 0.00999 0.02294 -873.34251 807.93059 -742.47240 0.00117 0.00000 0.00000 0.00000 + C 4.53827 2.61443 2.69633 -0.04577 0.02847 0.00582 1475.61345 -830.42272 -1234.47415 0.00185 0.00000 0.00000 0.00000 + C 3.55203 -0.04365 0.02831 0.01511 0.00848 -0.01364 1333.06150 432.48662 -545.10653 -0.01185 0.00000 0.00000 0.00000 + C 4.54231 0.91400 0.86472 -0.04282 -0.07332 0.03195 501.14631 749.47443 537.01530 0.00365 0.00000 0.00000 0.00000 +16 +time= 882.000 (fs) Energy= -92.28019 (Hartree) Temperature= 1125.181 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01701 3.59677 3.50235 -0.03724 -0.00301 0.08452 1906.10021 -39.94570 -8.42285 0.01684 0.00000 0.00000 0.00000 + C 0.88663 4.48718 4.41107 -0.02644 -0.00463 0.01521 605.04576 -1611.57131 -157.78027 0.00338 0.00000 0.00000 0.00000 + C -0.10688 1.78098 1.73029 0.01751 -0.00552 0.00748 -1336.96597 427.48184 -298.05949 -0.01753 0.00000 0.00000 0.00000 + C 0.80046 2.63950 2.73213 0.00753 0.04542 -0.11834 784.29191 -1171.03513 1285.15882 0.00595 0.00000 0.00000 0.00000 + C 1.72728 -0.00175 1.84063 0.00277 0.04743 -0.05877 -665.39044 -476.19702 2068.99102 0.01165 0.00000 0.00000 0.00000 + C 2.60773 0.98268 2.67662 0.06542 -0.06461 -0.03373 -560.58150 -383.68680 899.14669 -0.01982 0.00000 0.00000 0.00000 + C 1.70031 1.80990 3.52298 0.00127 0.00062 0.01465 -229.71251 600.69501 -116.73722 0.01173 0.00000 0.00000 0.00000 + C 2.47623 2.70047 4.38478 0.10233 0.00557 0.05854 135.92869 -14.31383 -24.67085 -0.01785 0.00000 0.00000 0.00000 + C 1.81127 1.78030 -0.01887 0.07461 -0.04161 0.05900 -1996.53810 889.69732 -1175.98223 0.00690 0.00000 0.00000 0.00000 + C 2.80167 2.61894 0.95202 -0.05854 0.06781 -0.05389 -1069.09350 668.17627 -605.88912 -0.01156 0.00000 0.00000 0.00000 + C 1.82136 3.56229 1.83408 0.00950 -0.05197 -0.01012 498.84280 693.23942 -301.16953 -0.00405 0.00000 0.00000 0.00000 + C 2.71181 4.39678 2.68646 -0.02309 0.03414 -0.01614 -85.40646 -632.52948 226.41837 0.02231 0.00000 0.00000 0.00000 + C 3.68244 1.75917 1.76753 -0.02682 0.00136 0.02350 -993.61117 849.11663 -647.76833 0.00018 0.00000 0.00000 0.00000 + C 4.55114 2.60730 2.68423 -0.07357 0.03602 0.01113 1286.71842 -712.80837 -1210.54169 0.00418 0.00000 0.00000 0.00000 + C 3.56599 -0.03898 0.02230 0.01057 0.00148 -0.00693 1395.89992 467.46509 -601.65252 -0.01431 0.00000 0.00000 0.00000 + C 4.54556 0.91847 0.87141 -0.04680 -0.06846 0.02454 324.47193 446.21605 668.95918 0.00201 0.00000 0.00000 0.00000 +16 +time= 883.000 (fs) Energy= -92.27012 (Hartree) Temperature= 980.355 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03453 3.59625 3.50576 -0.04832 -0.01006 0.08070 1752.39824 -52.39085 340.86623 0.01733 0.00000 0.00000 0.00000 + C 0.89159 4.47088 4.41012 -0.03444 0.01448 0.02139 495.98587 -1630.74366 -95.07418 0.00349 0.00000 0.00000 0.00000 + C -0.11952 1.78502 1.72762 0.02862 -0.01693 0.00928 -1264.30941 404.63716 -267.28755 -0.01916 0.00000 0.00000 0.00000 + C 0.80861 2.62967 2.74009 -0.00130 0.05698 -0.12968 815.70366 -983.26294 795.72596 0.00685 0.00000 0.00000 0.00000 + C 1.72074 -0.00455 1.85889 0.01977 0.04638 -0.07779 -653.68975 -280.10496 1825.83620 0.01082 0.00000 0.00000 0.00000 + C 2.60484 0.97617 2.68421 0.06807 -0.05515 -0.03286 -289.85609 -650.83091 759.51787 -0.02050 0.00000 0.00000 0.00000 + C 1.69807 1.81593 3.52242 0.01205 -0.01357 0.02691 -224.20760 603.26717 -56.32778 0.01287 0.00000 0.00000 0.00000 + C 2.48182 2.70056 4.38695 0.09792 0.01333 0.05808 559.27325 8.71301 217.21215 -0.01763 0.00000 0.00000 0.00000 + C 1.79440 1.78747 -0.02819 0.09212 -0.05880 0.06894 -1687.79143 717.63951 -932.22806 0.00605 0.00000 0.00000 0.00000 + C 2.78856 2.62843 0.94373 -0.05129 0.06701 -0.05288 -1310.88276 948.53187 -828.88886 -0.00999 0.00000 0.00000 0.00000 + C 1.82674 3.56707 1.83065 0.00566 -0.05846 -0.00603 538.36364 478.36165 -343.18017 -0.00330 0.00000 0.00000 0.00000 + C 2.71000 4.39187 2.68805 -0.02281 0.04553 -0.02048 -180.62295 -491.39667 159.51353 0.02264 0.00000 0.00000 0.00000 + C 3.67140 1.76771 1.76202 -0.02508 -0.00711 0.02241 -1104.25796 854.74895 -550.79638 -0.00077 0.00000 0.00000 0.00000 + C 4.56097 2.60166 2.67258 -0.09778 0.04179 0.01655 982.80839 -563.88663 -1164.68685 0.00727 0.00000 0.00000 0.00000 + C 3.58039 -0.03424 0.01599 0.00571 -0.00497 -0.00031 1439.85500 473.56632 -630.46176 -0.01630 0.00000 0.00000 0.00000 + C 4.54687 0.92010 0.87911 -0.04930 -0.06061 0.01619 131.22990 163.15098 770.25965 0.00033 0.00000 0.00000 0.00000 +16 +time= 884.000 (fs) Energy= -92.26392 (Hartree) Temperature= 869.368 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05006 3.59531 3.51250 -0.05834 -0.01711 0.07062 1552.71355 -93.95295 674.39529 0.01727 0.00000 0.00000 0.00000 + C 0.89513 4.45517 4.41005 -0.03898 0.03221 0.02799 353.69978 -1570.83618 -6.74719 0.00344 0.00000 0.00000 0.00000 + C -0.13098 1.78837 1.72533 0.03861 -0.02592 0.01127 -1145.89888 334.67754 -229.02866 -0.01969 0.00000 0.00000 0.00000 + C 0.81672 2.62219 2.74269 -0.00895 0.06554 -0.13386 810.44736 -747.63714 259.44990 0.00726 0.00000 0.00000 0.00000 + C 1.71502 -0.00543 1.87393 0.03557 0.04407 -0.09331 -571.84321 -88.29315 1504.12335 0.00964 0.00000 0.00000 0.00000 + C 2.60475 0.96739 2.69045 0.06752 -0.04290 -0.02976 -8.30970 -878.79187 623.56105 -0.02044 0.00000 0.00000 0.00000 + C 1.69633 1.82140 3.52297 0.02358 -0.02710 0.03723 -174.27267 547.18831 54.82666 0.01331 0.00000 0.00000 0.00000 + C 2.49146 2.70120 4.39152 0.08994 0.01934 0.05404 964.23261 63.85062 457.23258 -0.01687 0.00000 0.00000 0.00000 + C 1.78133 1.79222 -0.03467 0.10237 -0.07055 0.07426 -1306.83419 474.56387 -647.30011 0.00434 0.00000 0.00000 0.00000 + C 2.77333 2.64068 0.93326 -0.04081 0.06121 -0.04851 -1522.83446 1225.64705 -1047.64858 -0.00825 0.00000 0.00000 0.00000 + C 1.83236 3.56944 1.82697 -0.00007 -0.06165 -0.00335 561.88235 236.68944 -368.20083 -0.00251 0.00000 0.00000 0.00000 + C 2.70725 4.38884 2.68880 -0.02063 0.05319 -0.02239 -274.84537 -303.09648 74.71062 0.02231 0.00000 0.00000 0.00000 + C 3.65932 1.77597 1.75744 -0.02433 -0.01481 0.02004 -1207.83819 825.38158 -458.23387 -0.00165 0.00000 0.00000 0.00000 + C 4.56675 2.59775 2.66162 -0.11552 0.04498 0.02266 578.65042 -391.05009 -1096.35731 0.01035 0.00000 0.00000 0.00000 + C 3.59502 -0.02971 0.00968 0.00038 -0.01033 0.00559 1463.55219 453.07779 -631.87109 -0.01739 0.00000 0.00000 0.00000 + C 4.54615 0.91922 0.88748 -0.05010 -0.05068 0.00760 -72.50160 -87.41834 837.08818 -0.00111 0.00000 0.00000 0.00000 +16 +time= 885.000 (fs) Energy= -92.26345 (Hartree) Temperature= 823.544 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06317 3.59366 3.52217 -0.06718 -0.02323 0.05494 1311.45726 -164.57354 966.36105 0.01664 0.00000 0.00000 0.00000 + C 0.89705 4.44079 4.41114 -0.03995 0.04759 0.03485 192.45931 -1437.54111 108.94836 0.00324 0.00000 0.00000 0.00000 + C -0.14085 1.79065 1.72350 0.04741 -0.03209 0.01349 -986.33242 227.66433 -182.44793 -0.01906 0.00000 0.00000 0.00000 + C 0.82445 2.61743 2.73975 -0.01408 0.06976 -0.13050 773.39179 -476.51600 -294.02630 0.00694 0.00000 0.00000 0.00000 + C 1.71078 -0.00449 1.88511 0.04882 0.04002 -0.10424 -424.82740 94.04680 1118.30345 0.00832 0.00000 0.00000 0.00000 + C 2.60746 0.95682 2.69545 0.06418 -0.02876 -0.02500 270.78498 -1056.02712 500.46775 -0.01957 0.00000 0.00000 0.00000 + C 1.69556 1.82576 3.52505 0.03404 -0.03800 0.04425 -76.83656 435.29339 208.71540 0.01310 0.00000 0.00000 0.00000 + C 2.50482 2.70263 4.39833 0.07897 0.02337 0.04676 1336.01409 143.93615 680.61246 -0.01567 0.00000 0.00000 0.00000 + C 1.77249 1.79405 -0.03807 0.10434 -0.07559 0.07378 -883.64534 182.99334 -340.28350 0.00214 0.00000 0.00000 0.00000 + C 2.75642 2.65547 0.92078 -0.02753 0.05027 -0.04104 -1691.63974 1478.85948 -1248.25180 -0.00667 0.00000 0.00000 0.00000 + C 1.83798 3.56926 1.82314 -0.00783 -0.06075 -0.00188 561.52188 -18.06329 -382.09210 -0.00158 0.00000 0.00000 0.00000 + C 2.70365 4.38801 2.68862 -0.01655 0.05664 -0.02175 -360.19189 -83.03920 -17.89157 0.02133 0.00000 0.00000 0.00000 + C 3.64623 1.78361 1.75368 -0.02454 -0.02123 0.01678 -1308.47943 764.27585 -375.42247 -0.00230 0.00000 0.00000 0.00000 + C 4.56776 2.59570 2.65159 -0.12470 0.04510 0.02966 100.97170 -204.96027 -1002.70943 0.01276 0.00000 0.00000 0.00000 + C 3.60967 -0.02561 0.00359 -0.00580 -0.01428 0.01053 1465.04905 410.48577 -608.77371 -0.01745 0.00000 0.00000 0.00000 + C 4.54335 0.91625 0.89617 -0.04894 -0.03962 -0.00055 -279.69728 -296.83457 868.49035 -0.00218 0.00000 0.00000 0.00000 +16 +time= 886.000 (fs) Energy= -92.26912 (Hartree) Temperature= 858.545 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07351 3.59106 3.53410 -0.07442 -0.02737 0.03466 1033.54403 -260.41176 1193.50097 0.01558 0.00000 0.00000 0.00000 + C 0.89732 4.42839 4.41367 -0.03760 0.05988 0.04125 27.09669 -1240.56828 253.01880 0.00303 0.00000 0.00000 0.00000 + C -0.14875 1.79160 1.72224 0.05509 -0.03524 0.01579 -790.48931 95.18565 -126.67610 -0.01760 0.00000 0.00000 0.00000 + C 0.83160 2.61555 2.73141 -0.01586 0.06857 -0.11964 715.01753 -187.88804 -833.59013 0.00600 0.00000 0.00000 0.00000 + C 1.70855 -0.00189 1.89199 0.05839 0.03386 -0.10968 -223.16319 259.71425 687.28890 0.00704 0.00000 0.00000 0.00000 + C 2.61282 0.94508 2.69943 0.05853 -0.01377 -0.01915 535.96621 -1174.71611 397.06828 -0.01804 0.00000 0.00000 0.00000 + C 1.69619 1.82854 3.52897 0.04184 -0.04498 0.04688 63.72370 278.38961 391.64147 0.01232 0.00000 0.00000 0.00000 + C 2.52145 2.70504 4.40707 0.06582 0.02546 0.03678 1662.35840 240.77589 873.92781 -0.01388 0.00000 0.00000 0.00000 + C 1.76797 1.79276 -0.03842 0.09788 -0.07360 0.06715 -452.42433 -129.35179 -35.26629 -0.00030 0.00000 0.00000 0.00000 + C 2.73836 2.67234 0.90660 -0.01236 0.03457 -0.03099 -1805.61759 1686.91037 -1417.97236 -0.00556 0.00000 0.00000 0.00000 + C 1.84327 3.56657 1.81925 -0.01751 -0.05539 -0.00131 528.96694 -269.02025 -389.87986 -0.00056 0.00000 0.00000 0.00000 + C 2.69936 4.38952 2.68754 -0.01086 0.05559 -0.01872 -428.78249 151.35323 -107.83886 0.01992 0.00000 0.00000 0.00000 + C 3.63213 1.79038 1.75062 -0.02535 -0.02617 0.01330 -1410.09469 676.68492 -306.07115 -0.00251 0.00000 0.00000 0.00000 + C 4.56362 2.59552 2.64279 -0.12415 0.04255 0.03707 -414.77521 -18.27368 -880.08873 0.01409 0.00000 0.00000 0.00000 + C 3.62408 -0.02209 -0.00207 -0.01303 -0.01663 0.01439 1440.88343 351.64124 -565.27351 -0.01693 0.00000 0.00000 0.00000 + C 4.53853 0.91165 0.90483 -0.04558 -0.02828 -0.00777 -482.21011 -460.42525 866.21075 -0.00261 0.00000 0.00000 0.00000 +16 +time= 887.000 (fs) Energy= -92.27959 (Hartree) Temperature= 968.186 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08077 3.58733 3.54747 -0.07918 -0.02866 0.01135 725.63699 -373.30825 1336.80156 0.01454 0.00000 0.00000 0.00000 + C 0.89604 4.41846 4.41791 -0.03254 0.06850 0.04629 -128.57355 -992.73410 423.56057 0.00283 0.00000 0.00000 0.00000 + C -0.15438 1.79110 1.72162 0.06178 -0.03526 0.01796 -562.92808 -50.26217 -61.38262 -0.01571 0.00000 0.00000 0.00000 + C 0.83809 2.61651 2.71813 -0.01424 0.06174 -0.10187 649.23360 95.88478 -1328.25557 0.00448 0.00000 0.00000 0.00000 + C 1.70873 0.00210 1.89432 0.06366 0.02542 -0.10901 18.04770 399.94478 233.81646 0.00586 0.00000 0.00000 0.00000 + C 2.62060 0.93276 2.70260 0.05095 0.00105 -0.01283 777.76203 -1231.41788 317.87744 -0.01616 0.00000 0.00000 0.00000 + C 1.69856 1.82947 3.53482 0.04614 -0.04746 0.04478 236.50390 92.65477 585.47031 0.01108 0.00000 0.00000 0.00000 + C 2.54079 2.70851 4.41733 0.05101 0.02545 0.02476 1934.25976 346.29347 1025.97058 -0.01118 0.00000 0.00000 0.00000 + C 1.76749 1.78842 -0.03600 0.08391 -0.06529 0.05538 -47.95638 -433.41442 242.38018 -0.00253 0.00000 0.00000 0.00000 + C 2.71979 2.69064 0.89113 0.00346 0.01482 -0.01908 -1856.92614 1830.07042 -1546.11560 -0.00522 0.00000 0.00000 0.00000 + C 1.84783 3.56159 1.81529 -0.02854 -0.04553 -0.00119 456.36173 -497.80563 -395.30924 0.00051 0.00000 0.00000 0.00000 + C 2.69463 4.39333 2.68569 -0.00402 0.05021 -0.01384 -473.89357 381.44029 -185.22515 0.01827 0.00000 0.00000 0.00000 + C 3.61698 1.79607 1.74811 -0.02612 -0.02955 0.01011 -1515.12209 568.74244 -251.09069 -0.00221 0.00000 0.00000 0.00000 + C 4.55433 2.59710 2.63552 -0.11429 0.03800 0.04354 -928.31554 157.88902 -726.81181 0.01404 0.00000 0.00000 0.00000 + C 3.63795 -0.01926 -0.00712 -0.02129 -0.01733 0.01735 1386.78661 283.11245 -505.78496 -0.01633 0.00000 0.00000 0.00000 + C 4.53182 0.90588 0.91317 -0.03995 -0.01724 -0.01383 -670.87696 -577.08996 834.09853 -0.00228 0.00000 0.00000 0.00000 +16 +time= 888.000 (fs) Energy= -92.29222 (Hartree) Temperature= 1125.273 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08475 3.58241 3.56131 -0.08039 -0.02658 -0.01298 398.08314 -491.52594 1383.74498 0.01361 0.00000 0.00000 0.00000 + C 0.89341 4.41137 4.42406 -0.02568 0.07286 0.04890 -263.30213 -709.21598 615.00154 0.00252 0.00000 0.00000 0.00000 + C -0.15746 1.78914 1.72175 0.06740 -0.03227 0.01968 -307.67261 -195.77015 12.88750 -0.01374 0.00000 0.00000 0.00000 + C 0.84400 2.62002 2.70063 -0.01016 0.04985 -0.07826 590.18604 351.44173 -1749.40145 0.00249 0.00000 0.00000 0.00000 + C 1.71154 0.00716 1.89216 0.06439 0.01527 -0.10212 281.04804 505.33426 -216.86436 0.00471 0.00000 0.00000 0.00000 + C 2.63048 0.92050 2.70525 0.04168 0.01472 -0.00664 988.23248 -1226.79321 264.87793 -0.01404 0.00000 0.00000 0.00000 + C 1.70283 1.82844 3.54253 0.04697 -0.04557 0.03840 427.06835 -103.26669 770.65786 0.00963 0.00000 0.00000 0.00000 + C 2.56224 2.71302 4.42861 0.03526 0.02332 0.01147 2144.97821 451.81352 1128.37646 -0.00767 0.00000 0.00000 0.00000 + C 1.77047 1.78139 -0.03129 0.06411 -0.05204 0.04028 298.77871 -703.06229 471.38038 -0.00431 0.00000 0.00000 0.00000 + C 2.70136 2.70956 0.87489 0.01860 -0.00790 -0.00613 -1842.82140 1891.63854 -1624.95831 -0.00578 0.00000 0.00000 0.00000 + C 1.85121 3.55473 1.81129 -0.03994 -0.03154 -0.00115 338.16774 -685.77132 -400.18914 0.00185 0.00000 0.00000 0.00000 + C 2.68972 4.39923 2.68327 0.00332 0.04087 -0.00794 -490.71507 589.33827 -242.42544 0.01649 0.00000 0.00000 0.00000 + C 3.60075 1.80053 1.74602 -0.02616 -0.03127 0.00765 -1623.31631 446.86593 -209.27340 -0.00144 0.00000 0.00000 0.00000 + C 4.54032 2.60025 2.63005 -0.09631 0.03230 0.04750 -1401.05349 315.29042 -546.74160 0.01296 0.00000 0.00000 0.00000 + C 3.65093 -0.01714 -0.01146 -0.03038 -0.01623 0.01974 1298.57743 211.75044 -434.03640 -0.01581 0.00000 0.00000 0.00000 + C 4.52346 0.89940 0.92094 -0.03220 -0.00690 -0.01860 -836.23913 -648.06753 776.96341 -0.00147 0.00000 0.00000 0.00000 +16 +time= 889.000 (fs) Energy= -92.30383 (Hartree) Temperature= 1289.817 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08540 3.57640 3.57461 -0.07711 -0.02090 -0.03632 65.56240 -601.14072 1330.11305 0.01273 0.00000 0.00000 0.00000 + C 0.88971 4.40729 4.43223 -0.01783 0.07263 0.04805 -369.59950 -407.68237 817.22945 0.00209 0.00000 0.00000 0.00000 + C -0.15775 1.78585 1.72270 0.07185 -0.02633 0.02066 -29.14291 -328.89447 94.32141 -0.01194 0.00000 0.00000 0.00000 + C 0.84948 2.62560 2.67991 -0.00497 0.03399 -0.05056 548.06071 557.83327 -2072.90634 0.00024 0.00000 0.00000 0.00000 + C 1.71701 0.01285 1.88577 0.06098 0.00431 -0.08930 547.13512 568.72929 -639.04247 0.00355 0.00000 0.00000 0.00000 + C 2.64208 0.90884 2.70763 0.03105 0.02630 -0.00110 1160.42661 -1165.63784 237.48609 -0.01150 0.00000 0.00000 0.00000 + C 1.70904 1.82552 3.55183 0.04500 -0.04018 0.02886 621.12764 -291.39138 929.48395 0.00821 0.00000 0.00000 0.00000 + C 2.58514 2.71851 4.44037 0.01898 0.01893 -0.00253 2290.61095 548.49353 1175.83796 -0.00383 0.00000 0.00000 0.00000 + C 1.77611 1.77221 -0.02491 0.04072 -0.03558 0.02409 563.72277 -917.93905 637.96443 -0.00576 0.00000 0.00000 0.00000 + C 2.68370 2.72815 0.85838 0.03157 -0.03193 0.00708 -1766.04738 1859.27372 -1650.25807 -0.00655 0.00000 0.00000 0.00000 + C 1.85294 3.54657 1.80724 -0.05045 -0.01430 -0.00112 172.89840 -815.88493 -404.90596 0.00288 0.00000 0.00000 0.00000 + C 2.68495 4.40681 2.68051 0.01055 0.02822 -0.00182 -477.11389 758.61494 -275.19432 0.01470 0.00000 0.00000 0.00000 + C 3.58343 1.80371 1.74424 -0.02483 -0.03139 0.00623 -1731.60767 317.85525 -177.60134 -0.00094 0.00000 0.00000 0.00000 + C 4.52233 2.60474 2.62655 -0.07244 0.02585 0.04769 -1799.37607 449.12301 -350.30149 0.01172 0.00000 0.00000 0.00000 + C 3.66266 -0.01569 -0.01499 -0.03989 -0.01338 0.02184 1172.83927 144.94660 -352.34620 -0.01552 0.00000 0.00000 0.00000 + C 4.51376 0.89264 0.92794 -0.02287 0.00248 -0.02211 -969.49646 -676.29886 700.11985 -0.00008 0.00000 0.00000 0.00000 +16 +time= 890.000 (fs) Energy= -92.31162 (Hartree) Temperature= 1421.124 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.08287 3.56953 3.58641 -0.06888 -0.01186 -0.05688 -253.34270 -687.23829 1180.02801 0.01211 0.00000 0.00000 0.00000 + C 0.88528 4.40622 4.44239 -0.00974 0.06780 0.04318 -443.40170 -107.05119 1016.00796 0.00134 0.00000 0.00000 0.00000 + C -0.15507 1.78147 1.72449 0.07478 -0.01764 0.02072 267.82588 -437.43048 179.83793 -0.01026 0.00000 0.00000 0.00000 + C 0.85475 2.63259 2.65709 -0.00010 0.01558 -0.02077 527.40929 698.70705 -2281.85551 -0.00198 0.00000 0.00000 0.00000 + C 1.72500 0.01871 1.87568 0.05409 -0.00616 -0.07133 799.17479 586.89599 -1008.16521 0.00250 0.00000 0.00000 0.00000 + C 2.65497 0.89827 2.70996 0.01915 0.03523 0.00335 1288.72495 -1056.55574 233.02138 -0.00860 0.00000 0.00000 0.00000 + C 1.71711 1.82095 3.56231 0.04130 -0.03242 0.01762 807.10723 -457.19179 1048.91524 0.00705 0.00000 0.00000 0.00000 + C 2.60883 2.72478 4.45202 0.00313 0.01239 -0.01626 2369.01352 627.08437 1165.46420 -0.00050 0.00000 0.00000 0.00000 + C 1.78343 1.76156 -0.01753 0.01595 -0.01755 0.00876 732.01436 -1064.73203 737.64614 -0.00690 0.00000 0.00000 0.00000 + C 2.66735 2.74543 0.84217 0.04082 -0.05553 0.01972 -1635.58693 1727.59752 -1620.89762 -0.00731 0.00000 0.00000 0.00000 + C 1.85258 3.53783 1.80315 -0.05877 0.00492 -0.00130 -35.75898 -874.69901 -409.45237 0.00345 0.00000 0.00000 0.00000 + C 2.68061 4.41557 2.67769 0.01697 0.01324 0.00395 -433.57292 875.61804 -282.61441 0.01276 0.00000 0.00000 0.00000 + C 3.56509 1.80560 1.74272 -0.02163 -0.02995 0.00587 -1834.33315 188.39107 -151.73876 -0.00133 0.00000 0.00000 0.00000 + C 4.50134 2.61030 2.62502 -0.04507 0.01866 0.04349 -2098.96012 556.34548 -153.04569 0.01111 0.00000 0.00000 0.00000 + C 3.67274 -0.01479 -0.01761 -0.04932 -0.00885 0.02387 1007.83621 89.97112 -261.95288 -0.01514 0.00000 0.00000 0.00000 + C 4.50312 0.88598 0.93403 -0.01255 0.01085 -0.02446 -1064.14973 -665.71211 608.80160 0.00172 0.00000 0.00000 0.00000 +16 +time= 891.000 (fs) Energy= -92.31394 (Hartree) Temperature= 1489.096 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07749 3.56217 3.59586 -0.05613 -0.00027 -0.07320 -538.15306 -735.93300 944.98688 0.01192 0.00000 0.00000 0.00000 + C 0.88044 4.40796 4.45433 -0.00177 0.05873 0.03432 -483.71873 173.61104 1194.64050 0.00005 0.00000 0.00000 0.00000 + C -0.14930 1.77637 1.72715 0.07589 -0.00665 0.01988 576.98688 -510.03755 265.61959 -0.00804 0.00000 0.00000 0.00000 + C 0.86002 2.64022 2.63341 0.00349 -0.00377 0.00931 526.96739 763.46835 -2367.61925 -0.00474 0.00000 0.00000 0.00000 + C 1.73523 0.02433 1.86265 0.04464 -0.01498 -0.04949 1022.77753 561.77267 -1302.93802 0.00189 0.00000 0.00000 0.00000 + C 2.66865 0.88917 2.71243 0.00626 0.04114 0.00636 1367.88400 -910.55194 246.98198 -0.00559 0.00000 0.00000 0.00000 + C 1.72689 1.81504 3.57353 0.03658 -0.02345 0.00611 977.83735 -590.91028 1121.88940 0.00644 0.00000 0.00000 0.00000 + C 2.63265 2.73157 4.46301 -0.01146 0.00403 -0.02913 2381.90336 678.64527 1098.37860 0.00154 0.00000 0.00000 0.00000 + C 1.79141 1.75019 -0.00979 -0.00832 0.00077 -0.00442 797.92629 -1136.98572 773.97763 -0.00756 0.00000 0.00000 0.00000 + C 2.65268 2.76041 0.82678 0.04548 -0.07696 0.03116 -1466.86021 1498.35033 -1539.23937 -0.00787 0.00000 0.00000 0.00000 + C 1.84979 3.52929 1.79900 -0.06372 0.02457 -0.00206 -278.79452 -854.02372 -414.71231 0.00384 0.00000 0.00000 0.00000 + C 2.67698 4.42488 2.67503 0.02215 -0.00299 0.00893 -363.42738 930.66742 -266.15904 0.01035 0.00000 0.00000 0.00000 + C 3.54585 1.80625 1.74145 -0.01630 -0.02697 0.00646 -1923.79694 64.88522 -127.34032 -0.00258 0.00000 0.00000 0.00000 + C 4.47849 2.61664 2.62529 -0.01655 0.01053 0.03519 -2285.33491 633.83935 26.89627 0.01103 0.00000 0.00000 0.00000 + C 3.68078 -0.01426 -0.01924 -0.05815 -0.00296 0.02592 803.86330 53.72053 -163.14772 -0.01404 0.00000 0.00000 0.00000 + C 4.49196 0.87977 0.93911 -0.00206 0.01820 -0.02583 -1116.06036 -620.51797 507.78520 0.00335 0.00000 0.00000 0.00000 +16 +time= 892.000 (fs) Energy= -92.31050 (Hartree) Temperature= 1480.783 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06978 3.55480 3.60228 -0.03992 0.01239 -0.08435 -770.23480 -736.78571 642.47090 0.01193 0.00000 0.00000 0.00000 + C 0.87553 4.41212 4.46770 0.00595 0.04627 0.02200 -491.04908 416.69615 1336.65714 -0.00155 0.00000 0.00000 0.00000 + C -0.14039 1.77100 1.73063 0.07483 0.00582 0.01839 890.73997 -537.27667 347.94236 -0.00515 0.00000 0.00000 0.00000 + C 0.86543 2.64770 2.61012 0.00544 -0.02236 0.03774 541.38078 748.12695 -2329.00277 -0.00787 0.00000 0.00000 0.00000 + C 1.74730 0.02933 1.84758 0.03352 -0.02144 -0.02543 1207.35136 500.10261 -1507.43688 0.00177 0.00000 0.00000 0.00000 + C 2.68259 0.88177 2.71516 -0.00736 0.04396 0.00773 1393.74045 -740.20838 273.39699 -0.00224 0.00000 0.00000 0.00000 + C 1.73818 1.80816 3.58501 0.03141 -0.01408 -0.00469 1129.09245 -687.58632 1147.27246 0.00584 0.00000 0.00000 0.00000 + C 2.65600 2.73852 4.47279 -0.02422 -0.00583 -0.04037 2334.50642 695.59055 978.05969 0.00242 0.00000 0.00000 0.00000 + C 1.79905 1.73886 -0.00223 -0.03053 0.01843 -0.01487 763.53977 -1133.54662 755.82133 -0.00786 0.00000 0.00000 0.00000 + C 2.63989 2.77222 0.81268 0.04577 -0.09506 0.04128 -1278.83443 1180.43344 -1410.27931 -0.00791 0.00000 0.00000 0.00000 + C 1.84437 3.52176 1.79477 -0.06448 0.04301 -0.00386 -542.23597 -752.18343 -423.12213 0.00424 0.00000 0.00000 0.00000 + C 2.67426 4.43406 2.67273 0.02578 -0.01902 0.01287 -271.87198 918.57202 -229.10655 0.00744 0.00000 0.00000 0.00000 + C 3.52594 1.80578 1.74045 -0.00887 -0.02254 0.00776 -1991.19543 -46.34512 -100.48834 -0.00472 0.00000 0.00000 0.00000 + C 4.45495 2.62342 2.62701 0.01074 0.00145 0.02384 -2353.76888 677.64006 172.52178 0.01137 0.00000 0.00000 0.00000 + C 3.68641 -0.01384 -0.01980 -0.06578 0.00399 0.02767 563.42606 41.76385 -55.84062 -0.01226 0.00000 0.00000 0.00000 + C 4.48071 0.87432 0.94312 0.00783 0.02455 -0.02641 -1124.58667 -544.99339 401.13398 0.00454 0.00000 0.00000 0.00000 +16 +time= 893.000 (fs) Energy= -92.30245 (Hartree) Temperature= 1402.293 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06043 3.54795 3.60522 -0.02186 0.02437 -0.08977 -935.30054 -685.44335 293.91370 0.01170 0.00000 0.00000 0.00000 + C 0.87086 4.41820 4.48198 0.01371 0.03148 0.00703 -466.48610 608.12858 1427.81096 -0.00304 0.00000 0.00000 0.00000 + C -0.12839 1.76587 1.73487 0.07129 0.01896 0.01667 1200.08521 -513.10691 424.14354 -0.00186 0.00000 0.00000 0.00000 + C 0.87107 2.65426 2.58839 0.00565 -0.03886 0.06345 563.85486 655.79509 -2172.78860 -0.01009 0.00000 0.00000 0.00000 + C 1.76076 0.03345 1.83146 0.02144 -0.02525 -0.00087 1345.90649 411.58110 -1612.40784 0.00196 0.00000 0.00000 0.00000 + C 2.69622 0.87618 2.71822 -0.02116 0.04404 0.00731 1363.29262 -558.31948 305.51916 0.00163 0.00000 0.00000 0.00000 + C 1.75077 1.80071 3.59629 0.02605 -0.00492 -0.01420 1258.94827 -745.69538 1128.06741 0.00424 0.00000 0.00000 0.00000 + C 2.67834 2.74524 4.48090 -0.03489 -0.01668 -0.04947 2234.32706 671.61745 811.31722 0.00244 0.00000 0.00000 0.00000 + C 1.80542 1.72829 0.00471 -0.04954 0.03438 -0.02259 637.26977 -1057.23520 694.52383 -0.00770 0.00000 0.00000 0.00000 + C 2.62899 2.78009 0.80028 0.04229 -0.10859 0.04977 -1089.62855 787.52697 -1239.42346 -0.00753 0.00000 0.00000 0.00000 + C 1.83628 3.51602 1.79038 -0.06078 0.05864 -0.00689 -808.86761 -574.25867 -438.88632 0.00455 0.00000 0.00000 0.00000 + C 2.67261 4.44246 2.67098 0.02764 -0.03342 0.01578 -165.31492 840.03403 -175.70101 0.00408 0.00000 0.00000 0.00000 + C 3.50566 1.80439 1.73976 0.00035 -0.01692 0.00950 -2027.88548 -139.40242 -68.21006 -0.00779 0.00000 0.00000 0.00000 + C 4.43185 2.63026 2.62973 0.03519 -0.00826 0.01095 -2309.40738 683.76611 271.25002 0.01195 0.00000 0.00000 0.00000 + C 3.68933 -0.01325 -0.01921 -0.07163 0.01130 0.02858 291.42931 58.38429 58.75002 -0.00989 0.00000 0.00000 0.00000 + C 4.46979 0.86989 0.94604 0.01630 0.02992 -0.02631 -1092.22301 -443.37220 292.12144 0.00534 0.00000 0.00000 0.00000 +16 +time= 894.000 (fs) Energy= -92.29194 (Hartree) Temperature= 1275.952 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05017 3.54210 3.60445 -0.00379 0.03393 -0.08942 -1025.68360 -584.72153 -76.96912 0.01097 0.00000 0.00000 0.00000 + C 0.86676 4.42559 4.49655 0.02165 0.01555 -0.00944 -409.83855 738.21273 1457.16105 -0.00415 0.00000 0.00000 0.00000 + C -0.11344 1.76152 1.73980 0.06505 0.03155 0.01527 1494.82953 -434.78032 493.35482 0.00155 0.00000 0.00000 0.00000 + C 0.87694 2.65921 2.56929 0.00451 -0.05202 0.08560 587.21860 495.07531 -1910.19136 -0.01091 0.00000 0.00000 0.00000 + C 1.77510 0.03652 1.81530 0.00901 -0.02665 0.02255 1434.51628 307.15041 -1615.73581 0.00274 0.00000 0.00000 0.00000 + C 2.70898 0.87242 2.72158 -0.03462 0.04178 0.00506 1275.77783 -376.27856 336.03181 0.00593 0.00000 0.00000 0.00000 + C 1.76444 1.79305 3.60698 0.02054 0.00369 -0.02203 1366.63836 -766.10281 1069.63282 0.00148 0.00000 0.00000 0.00000 + C 2.69924 2.75126 4.48697 -0.04326 -0.02790 -0.05588 2090.04070 602.60830 607.06223 0.00141 0.00000 0.00000 0.00000 + C 1.80974 1.71914 0.01073 -0.06447 0.04771 -0.02789 432.44180 -915.12488 601.40296 -0.00669 0.00000 0.00000 0.00000 + C 2.61985 2.78348 0.78995 0.03629 -0.11648 0.05631 -914.77735 338.52106 -1033.38304 -0.00690 0.00000 0.00000 0.00000 + C 1.82568 3.51270 1.78571 -0.05290 0.07009 -0.01091 -1060.17010 -331.87507 -467.09153 0.00474 0.00000 0.00000 0.00000 + C 2.67209 4.44948 2.66988 0.02765 -0.04486 0.01764 -51.04131 701.81632 -110.18530 0.00017 0.00000 0.00000 0.00000 + C 3.48540 1.80229 1.73948 0.01093 -0.01052 0.01134 -2026.43538 -209.42642 -28.66979 -0.01106 0.00000 0.00000 0.00000 + C 4.41021 2.63675 2.63289 0.05573 -0.01773 -0.00164 -2163.93504 649.56795 316.78013 0.01148 0.00000 0.00000 0.00000 + C 3.68928 -0.01220 -0.01744 -0.07510 0.01811 0.02809 -4.74465 105.05841 177.20022 -0.00658 0.00000 0.00000 0.00000 + C 4.45954 0.86669 0.94787 0.02274 0.03430 -0.02580 -1024.83712 -319.70090 183.59993 0.00582 0.00000 0.00000 0.00000 +16 +time= 895.000 (fs) Energy= -92.28162 (Hartree) Temperature= 1134.468 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03976 3.53765 3.59999 0.01253 0.03946 -0.08341 -1041.36326 -444.59951 -446.38661 0.00963 0.00000 0.00000 0.00000 + C 0.86356 4.43361 4.51073 0.02981 -0.00026 -0.02630 -320.31694 802.36489 1418.44399 -0.00471 0.00000 0.00000 0.00000 + C -0.09581 1.75848 1.74537 0.05611 0.04237 0.01458 1763.80559 -304.47015 556.80245 0.00482 0.00000 0.00000 0.00000 + C 0.88300 2.66201 2.55373 0.00284 -0.06066 0.10355 605.87970 279.85362 -1555.96601 -0.01032 0.00000 0.00000 0.00000 + C 1.78982 0.03849 1.80008 -0.00315 -0.02621 0.04328 1471.78878 196.82240 -1522.21645 0.00391 0.00000 0.00000 0.00000 + C 2.72030 0.87038 2.72515 -0.04711 0.03775 0.00102 1132.66311 -203.67356 357.24224 0.01045 0.00000 0.00000 0.00000 + C 1.77895 1.78554 3.61677 0.01479 0.01149 -0.02820 1451.58521 -750.98795 978.84814 -0.00247 0.00000 0.00000 0.00000 + C 2.71835 2.75613 4.49073 -0.04918 -0.03843 -0.05913 1911.19934 487.11529 376.32827 -0.00038 0.00000 0.00000 0.00000 + C 1.81140 1.71196 0.01559 -0.07499 0.05770 -0.03137 165.87605 -717.99300 486.39485 -0.00486 0.00000 0.00000 0.00000 + C 2.61220 2.78204 0.78195 0.02905 -0.11801 0.06051 -764.72728 -143.21565 -800.28723 -0.00622 0.00000 0.00000 0.00000 + C 1.81289 3.51228 1.78059 -0.04177 0.07625 -0.01527 -1278.89127 -42.22009 -511.90194 0.00487 0.00000 0.00000 0.00000 + C 2.67273 4.45464 2.66951 0.02577 -0.05242 0.01848 63.28330 516.20858 -36.95561 -0.00409 0.00000 0.00000 0.00000 + C 3.46559 1.79976 1.73966 0.02254 -0.00388 0.01303 -1981.22401 -253.06443 18.52398 -0.01382 0.00000 0.00000 0.00000 + C 4.39088 2.64251 2.63600 0.07139 -0.02574 -0.01233 -1933.50268 576.10224 310.28024 0.00951 0.00000 0.00000 0.00000 + C 3.68613 -0.01041 -0.01450 -0.07558 0.02344 0.02546 -315.24030 179.77269 293.62258 -0.00246 0.00000 0.00000 0.00000 + C 4.45024 0.86491 0.94865 0.02669 0.03774 -0.02496 -930.81534 -178.01536 77.22711 0.00616 0.00000 0.00000 0.00000 +16 +time= 896.000 (fs) Energy= -92.27398 (Hartree) Temperature= 1012.764 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02987 3.53484 3.59208 0.02583 0.03996 -0.07222 -989.49375 -281.61115 -790.95398 0.00775 0.00000 0.00000 0.00000 + C 0.86159 4.44162 4.52383 0.03779 -0.01491 -0.04254 -197.00302 801.12944 1309.98219 -0.00486 0.00000 0.00000 0.00000 + C -0.07585 1.75718 1.75155 0.04475 0.05014 0.01458 1995.85375 -129.44899 617.34661 0.00799 0.00000 0.00000 0.00000 + C 0.88918 2.66230 2.54246 0.00165 -0.06370 0.11679 617.67864 28.89852 -1127.54394 -0.00875 0.00000 0.00000 0.00000 + C 1.80441 0.03937 1.78665 -0.01455 -0.02481 0.06014 1458.84227 88.32002 -1343.01380 0.00479 0.00000 0.00000 0.00000 + C 2.72968 0.86991 2.72877 -0.05811 0.03262 -0.00462 937.96424 -47.72754 361.72982 0.01496 0.00000 0.00000 0.00000 + C 1.79408 1.77850 3.62540 0.00872 0.01818 -0.03263 1512.78765 -703.63218 862.54142 -0.00716 0.00000 0.00000 0.00000 + C 2.73543 2.75942 4.49206 -0.05281 -0.04741 -0.05881 1707.93537 328.07144 132.13159 -0.00238 0.00000 0.00000 0.00000 + C 1.80996 1.70716 0.01916 -0.08099 0.06379 -0.03367 -144.12038 -479.58714 356.95678 -0.00252 0.00000 0.00000 0.00000 + C 2.60575 2.77573 0.77645 0.02187 -0.11278 0.06192 -644.53974 -631.26775 -549.83937 -0.00561 0.00000 0.00000 0.00000 + C 1.79838 3.51501 1.77484 -0.02839 0.07633 -0.01886 -1451.50379 272.87247 -574.75744 0.00493 0.00000 0.00000 0.00000 + C 2.67443 4.45764 2.66990 0.02187 -0.05528 0.01839 169.88117 299.31062 39.71815 -0.00816 0.00000 0.00000 0.00000 + C 3.44671 1.79707 1.74039 0.03468 0.00255 0.01435 -1887.96963 -269.23782 72.65174 -0.01574 0.00000 0.00000 0.00000 + C 4.37450 2.64721 2.63859 0.08199 -0.03102 -0.01987 -1638.25402 469.51111 259.58035 0.00660 0.00000 0.00000 0.00000 + C 3.67985 -0.00764 -0.01051 -0.07272 0.02658 0.02027 -627.67775 276.52501 399.15923 0.00182 0.00000 0.00000 0.00000 + C 4.44203 0.86469 0.94839 0.02793 0.04028 -0.02401 -820.38100 -22.12609 -25.68936 0.00634 0.00000 0.00000 0.00000 +16 +time= 897.000 (fs) Energy= -92.27062 (Hartree) Temperature= 938.657 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02104 3.53367 3.58118 0.03555 0.03519 -0.05664 -882.58325 -116.53333 -1089.33787 0.00552 0.00000 0.00000 0.00000 + C 0.86119 4.44901 4.53518 0.04486 -0.02735 -0.05731 -40.61838 739.34444 1134.31700 -0.00468 0.00000 0.00000 0.00000 + C -0.05404 1.75796 1.75832 0.03137 0.05366 0.01499 2181.01238 77.72111 677.82625 0.01093 0.00000 0.00000 0.00000 + C 0.89543 2.65995 2.53601 0.00187 -0.06037 0.12495 624.63262 -234.61794 -644.47290 -0.00647 0.00000 0.00000 0.00000 + C 1.81840 0.03923 1.77571 -0.02460 -0.02318 0.07206 1398.81011 -14.39843 -1094.16897 0.00513 0.00000 0.00000 0.00000 + C 2.73666 0.87078 2.73220 -0.06706 0.02688 -0.01144 697.81849 87.02005 342.83024 0.01916 0.00000 0.00000 0.00000 + C 1.80957 1.77221 3.63268 0.00226 0.02356 -0.03544 1548.95727 -628.59699 727.84145 -0.01189 0.00000 0.00000 0.00000 + C 2.75033 2.76073 4.49095 -0.05439 -0.05393 -0.05459 1489.69768 131.91752 -110.80752 -0.00436 0.00000 0.00000 0.00000 + C 1.80517 1.70500 0.02134 -0.08246 0.06557 -0.03521 -478.83146 -215.95805 217.94309 0.00021 0.00000 0.00000 0.00000 + C 2.60021 2.76475 0.77351 0.01554 -0.10075 0.06025 -553.98712 -1097.69894 -293.63799 -0.00502 0.00000 0.00000 0.00000 + C 1.78269 3.52089 1.76832 -0.01383 0.07001 -0.02046 -1568.74766 588.32473 -652.52149 0.00500 0.00000 0.00000 0.00000 + C 2.67703 4.45834 2.67106 0.01590 -0.05329 0.01735 260.43067 70.62635 115.96657 -0.01181 0.00000 0.00000 0.00000 + C 3.42926 1.79448 1.74171 0.04681 0.00819 0.01519 -1744.45587 -258.83433 132.16682 -0.01679 0.00000 0.00000 0.00000 + C 4.36151 2.65062 2.64037 0.08764 -0.03292 -0.02364 -1299.14537 341.11349 177.64910 0.00289 0.00000 0.00000 0.00000 + C 3.67057 -0.00378 -0.00568 -0.06621 0.02694 0.01243 -928.21577 386.27900 483.17794 0.00580 0.00000 0.00000 0.00000 + C 4.43498 0.86613 0.94714 0.02654 0.04213 -0.02302 -704.77434 144.29132 -124.77172 0.00638 0.00000 0.00000 0.00000 +16 +time= 898.000 (fs) Energy= -92.27190 (Hartree) Temperature= 925.492 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01369 3.53396 3.56795 0.04169 0.02584 -0.03776 -735.55208 28.85702 -1323.38765 0.00317 0.00000 0.00000 0.00000 + C 0.86263 4.45528 4.54415 0.04995 -0.03685 -0.06975 144.91637 626.17675 897.51502 -0.00405 0.00000 0.00000 0.00000 + C -0.03093 1.76096 1.76572 0.01656 0.05194 0.01515 2310.76032 299.49138 739.95107 0.01317 0.00000 0.00000 0.00000 + C 0.90175 2.65511 2.53473 0.00402 -0.05026 0.12782 632.41979 -484.31318 -127.74562 -0.00358 0.00000 0.00000 0.00000 + C 1.83137 0.03812 1.76774 -0.03300 -0.02162 0.07876 1297.16729 -110.33488 -796.10120 0.00483 0.00000 0.00000 0.00000 + C 2.74087 0.87276 2.73515 -0.07341 0.02084 -0.01883 420.60646 198.07471 295.68581 0.02267 0.00000 0.00000 0.00000 + C 1.82515 1.76690 3.63849 -0.00456 0.02741 -0.03682 1558.35813 -531.26320 581.44344 -0.01607 0.00000 0.00000 0.00000 + C 2.76298 2.75982 4.48758 -0.05425 -0.05740 -0.04643 1264.86691 -91.14716 -336.38155 -0.00627 0.00000 0.00000 0.00000 + C 1.79698 1.70555 0.02207 -0.07961 0.06292 -0.03615 -819.69075 55.06074 72.51397 0.00302 0.00000 0.00000 0.00000 + C 2.59532 2.74961 0.77307 0.01022 -0.08262 0.05568 -489.69166 -1514.32190 -44.38535 -0.00448 0.00000 0.00000 0.00000 + C 1.76643 3.52967 1.76095 0.00107 0.05749 -0.01914 -1625.86298 877.71440 -736.97051 0.00492 0.00000 0.00000 0.00000 + C 2.68029 4.45684 2.67294 0.00789 -0.04670 0.01522 326.22282 -149.79858 187.83083 -0.01487 0.00000 0.00000 0.00000 + C 3.41375 1.79223 1.74366 0.05832 0.01254 0.01545 -1550.85146 -225.06692 195.09735 -0.01696 0.00000 0.00000 0.00000 + C 4.35214 2.65267 2.64117 0.08885 -0.03109 -0.02376 -936.74927 204.92730 80.04325 -0.00135 0.00000 0.00000 0.00000 + C 3.65855 0.00120 -0.00033 -0.05612 0.02437 0.00241 -1201.91802 497.55734 534.71206 0.00928 0.00000 0.00000 0.00000 + C 4.42903 0.86932 0.94494 0.02273 0.04329 -0.02213 -595.00186 318.38617 -219.82090 0.00657 0.00000 0.00000 0.00000 +16 +time= 899.000 (fs) Energy= -92.27685 (Hartree) Temperature= 968.948 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00805 3.53532 3.55316 0.04475 0.01325 -0.01689 -563.26861 135.65342 -1479.45097 0.00090 0.00000 0.00000 0.00000 + C 0.86615 4.46001 4.55024 0.05194 -0.04280 -0.07893 351.34168 473.81028 609.19607 -0.00302 0.00000 0.00000 0.00000 + C -0.00714 1.76610 1.77375 0.00121 0.04440 0.01414 2379.13304 514.21220 802.65901 0.01438 0.00000 0.00000 0.00000 + C 0.90824 2.64819 2.53874 0.00797 -0.03395 0.12536 648.94653 -692.13567 400.78838 -0.00043 0.00000 0.00000 0.00000 + C 1.84298 0.03613 1.76304 -0.03984 -0.02060 0.08011 1160.65121 -199.76846 -470.39413 0.00380 0.00000 0.00000 0.00000 + C 2.74204 0.87560 2.73733 -0.07650 0.01466 -0.02612 117.01052 284.19944 217.88940 0.02534 0.00000 0.00000 0.00000 + C 1.84055 1.76272 3.64278 -0.01205 0.02978 -0.03694 1539.41235 -417.95236 429.28600 -0.01932 0.00000 0.00000 0.00000 + C 2.77338 2.75654 4.48230 -0.05271 -0.05744 -0.03469 1040.47083 -328.49994 -528.26220 -0.00794 0.00000 0.00000 0.00000 + C 1.78549 1.70870 0.02130 -0.07254 0.05603 -0.03634 -1148.93883 315.16830 -76.86754 0.00561 0.00000 0.00000 0.00000 + C 2.59084 2.73105 0.77493 0.00573 -0.05964 0.04854 -447.53039 -1855.95711 185.90929 -0.00385 0.00000 0.00000 0.00000 + C 1.75022 3.54082 1.75279 0.01565 0.03973 -0.01439 -1621.53010 1115.39424 -816.04521 0.00444 0.00000 0.00000 0.00000 + C 2.68388 4.45342 2.67545 -0.00184 -0.03608 0.01187 358.73605 -342.91097 250.84362 -0.01688 0.00000 0.00000 0.00000 + C 3.40066 1.79050 1.74625 0.06846 0.01526 0.01509 -1309.81662 -173.24541 259.06480 -0.01654 0.00000 0.00000 0.00000 + C 4.34644 2.65343 2.64099 0.08617 -0.02584 -0.02072 -569.48533 76.36229 -18.10780 -0.00577 0.00000 0.00000 0.00000 + C 3.64421 0.00718 0.00512 -0.04291 0.01922 -0.00889 -1434.01796 598.30820 544.74845 0.01228 0.00000 0.00000 0.00000 + C 4.42402 0.87429 0.94183 0.01713 0.04386 -0.02131 -501.11437 497.36155 -311.25716 0.00698 0.00000 0.00000 0.00000 +16 +time= 900.000 (fs) Energy= -92.28362 (Hartree) Temperature= 1049.565 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00427 3.53722 3.53766 0.04531 -0.00075 0.00448 -378.38940 190.47148 -1549.23949 -0.00135 0.00000 0.00000 0.00000 + C 0.87181 4.46298 4.55307 0.05006 -0.04510 -0.08401 565.91837 296.88417 282.87788 -0.00173 0.00000 0.00000 0.00000 + C 0.01670 1.77308 1.78236 -0.01360 0.03128 0.01133 2383.95998 697.83406 861.12886 0.01474 0.00000 0.00000 0.00000 + C 0.91506 2.63986 2.54793 0.01313 -0.01269 0.11783 681.72296 -832.45990 919.13948 0.00242 0.00000 0.00000 0.00000 + C 1.85293 0.03328 1.76165 -0.04514 -0.02016 0.07634 995.75683 -284.90859 -139.14381 0.00204 0.00000 0.00000 0.00000 + C 2.74004 0.87905 2.73843 -0.07570 0.00831 -0.03241 -199.42233 344.84254 109.93914 0.02721 0.00000 0.00000 0.00000 + C 1.85544 1.75977 3.64555 -0.02035 0.03075 -0.03617 1489.42682 -294.76769 276.58765 -0.02153 0.00000 0.00000 0.00000 + C 2.78161 2.75088 4.47558 -0.04988 -0.05395 -0.02003 822.39726 -565.96072 -671.65951 -0.00920 0.00000 0.00000 0.00000 + C 1.77100 1.71417 0.01903 -0.06137 0.04538 -0.03550 -1449.02010 546.86612 -227.10391 0.00795 0.00000 0.00000 0.00000 + C 2.58660 2.71003 0.77880 0.00175 -0.03329 0.03941 -423.99830 -2102.51185 386.63002 -0.00305 0.00000 0.00000 0.00000 + C 1.73465 3.55362 1.74403 0.02965 0.01823 -0.00638 -1556.96804 1279.71561 -875.53254 0.00360 0.00000 0.00000 0.00000 + C 2.68739 4.44850 2.67845 -0.01275 -0.02233 0.00709 350.96828 -492.02625 299.96382 -0.01758 0.00000 0.00000 0.00000 + C 3.39039 1.78940 1.74947 0.07668 0.01632 0.01414 -1026.93907 -110.10170 321.48143 -0.01569 0.00000 0.00000 0.00000 + C 4.34431 2.65313 2.63995 0.08019 -0.01788 -0.01556 -213.37040 -30.42838 -103.74022 -0.01007 0.00000 0.00000 0.00000 + C 3.62809 0.01396 0.01020 -0.02745 0.01203 -0.02005 -1611.58920 677.80297 508.02176 0.01500 0.00000 0.00000 0.00000 + C 4.41972 0.88108 0.93784 0.01026 0.04362 -0.02040 -430.45366 678.74813 -399.35058 0.00725 0.00000 0.00000 0.00000 +16 +time= 901.000 (fs) Energy= -92.29004 (Hartree) Temperature= 1139.811 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00236 3.53909 3.52236 0.04386 -0.01427 0.02508 -191.26599 187.42917 -1530.75253 -0.00344 0.00000 0.00000 0.00000 + C 0.87953 4.46409 4.55243 0.04395 -0.04408 -0.08448 772.70652 110.45833 -64.48811 -0.00018 0.00000 0.00000 0.00000 + C 0.03997 1.78135 1.79144 -0.02709 0.01354 0.00645 2327.51411 827.21577 907.93141 0.01422 0.00000 0.00000 0.00000 + C 0.92241 2.63101 2.56200 0.01845 0.01119 0.10581 735.81320 -884.87867 1406.29086 0.00497 0.00000 0.00000 0.00000 + C 1.86102 0.02960 1.76341 -0.04902 -0.02022 0.06798 808.92758 -368.19458 176.47111 -0.00029 0.00000 0.00000 0.00000 + C 2.73492 0.88284 2.73819 -0.07048 0.00170 -0.03694 -512.60303 379.25532 -24.10899 0.02828 0.00000 0.00000 0.00000 + C 1.86949 1.75810 3.64682 -0.02951 0.03040 -0.03450 1405.08558 -167.57233 127.02631 -0.02278 0.00000 0.00000 0.00000 + C 2.78777 2.74299 4.46804 -0.04581 -0.04711 -0.00348 615.95824 -788.96318 -754.49148 -0.01017 0.00000 0.00000 0.00000 + C 1.75397 1.72152 0.01529 -0.04640 0.03193 -0.03344 -1702.96468 734.57052 -373.90430 0.01002 0.00000 0.00000 0.00000 + C 2.58243 2.68763 0.78429 -0.00196 -0.00559 0.02897 -416.96304 -2240.10318 549.55062 -0.00236 0.00000 0.00000 0.00000 + C 1.72030 3.56717 1.73501 0.04277 -0.00477 0.00408 -1434.57788 1355.16750 -901.93969 0.00274 0.00000 0.00000 0.00000 + C 2.69037 4.44265 2.68174 -0.02405 -0.00662 0.00074 298.03833 -584.28466 329.24784 -0.01712 0.00000 0.00000 0.00000 + C 3.38329 1.78897 1.75327 0.08243 0.01581 0.01247 -710.12135 -42.57300 379.90800 -0.01446 0.00000 0.00000 0.00000 + C 4.34549 2.65208 2.63827 0.07139 -0.00799 -0.00934 117.97886 -104.27381 -168.11522 -0.01393 0.00000 0.00000 0.00000 + C 3.61084 0.02123 0.01445 -0.01081 0.00356 -0.02974 -1725.29279 727.59164 425.09573 0.01746 0.00000 0.00000 0.00000 + C 4.41584 0.88967 0.93300 0.00302 0.04219 -0.01921 -388.23367 859.15516 -483.72159 0.00702 0.00000 0.00000 0.00000 +16 +time= 902.000 (fs) Energy= -92.29442 (Hartree) Temperature= 1213.133 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00225 3.54038 3.50808 0.04058 -0.02571 0.04357 -10.12535 128.51583 -1427.17882 -0.00510 0.00000 0.00000 0.00000 + C 0.88908 4.46337 4.54829 0.03383 -0.04045 -0.08036 954.21284 -71.71214 -413.87134 0.00188 0.00000 0.00000 0.00000 + C 0.06213 1.79018 1.80078 -0.03840 -0.00693 0.00005 2215.34069 883.27771 934.49040 0.01230 0.00000 0.00000 0.00000 + C 0.93053 2.62263 2.58043 0.02275 0.03500 0.08997 811.89628 -838.53457 1843.63500 0.00726 0.00000 0.00000 0.00000 + C 1.86708 0.02508 1.76799 -0.05158 -0.02063 0.05565 606.04600 -451.70219 457.41085 -0.00284 0.00000 0.00000 0.00000 + C 2.72688 0.88670 2.73642 -0.06070 -0.00519 -0.03918 -804.19087 386.35640 -176.94370 0.02837 0.00000 0.00000 0.00000 + C 1.88232 1.75768 3.64666 -0.03928 0.02890 -0.03209 1282.90159 -41.81422 -15.75104 -0.02324 0.00000 0.00000 0.00000 + C 2.79203 2.73315 4.46035 -0.04039 -0.03740 0.01371 426.37342 -983.63432 -768.97850 -0.01085 0.00000 0.00000 0.00000 + C 1.73502 1.73018 0.01016 -0.02824 0.01676 -0.02999 -1894.99491 866.65822 -512.27496 0.01176 0.00000 0.00000 0.00000 + C 2.57818 2.66499 0.79098 -0.00548 0.02136 0.01793 -425.26061 -2263.13539 669.20897 -0.00197 0.00000 0.00000 0.00000 + C 1.70772 3.58053 1.72616 0.05454 -0.02703 0.01563 -1257.92797 1335.55430 -885.17986 0.00222 0.00000 0.00000 0.00000 + C 2.69235 4.43654 2.68506 -0.03493 0.00982 -0.00716 198.39753 -611.54759 332.19987 -0.01560 0.00000 0.00000 0.00000 + C 3.37959 1.78920 1.75758 0.08527 0.01406 0.01010 -369.49808 22.86652 431.33074 -0.01289 0.00000 0.00000 0.00000 + C 4.34962 2.65071 2.63620 0.06022 0.00293 -0.00306 412.94602 -137.22385 -206.83617 -0.01707 0.00000 0.00000 0.00000 + C 3.59314 0.02866 0.01747 0.00587 -0.00540 -0.03676 -1770.19107 742.40298 302.00374 0.01955 0.00000 0.00000 0.00000 + C 4.41208 0.90001 0.92737 -0.00367 0.03917 -0.01749 -375.92549 1033.67233 -563.26517 0.00623 0.00000 0.00000 0.00000 +16 +time= 903.000 (fs) Energy= -92.29589 (Hartree) Temperature= 1252.147 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00383 3.54060 3.49561 0.03555 -0.03388 0.05925 157.57006 22.39949 -1247.17585 -0.00648 0.00000 0.00000 0.00000 + C 0.90002 4.46098 4.54083 0.02050 -0.03527 -0.07208 1093.99907 -238.76690 -746.24045 0.00432 0.00000 0.00000 0.00000 + C 0.08269 1.79873 1.81013 -0.04669 -0.02759 -0.00663 2056.46044 854.80253 934.57259 0.00946 0.00000 0.00000 0.00000 + C 0.93959 2.61569 2.60259 0.02500 0.05600 0.07091 905.86977 -693.63540 2215.48376 0.00923 0.00000 0.00000 0.00000 + C 1.87101 0.01971 1.77486 -0.05283 -0.02111 0.04028 392.66997 -536.80405 687.38096 -0.00516 0.00000 0.00000 0.00000 + C 2.71632 0.89036 2.73303 -0.04659 -0.01218 -0.03878 -1055.27090 365.10275 -339.08398 0.02744 0.00000 0.00000 0.00000 + C 1.89353 1.75846 3.64518 -0.04921 0.02641 -0.02883 1120.40420 77.86478 -148.55887 -0.02289 0.00000 0.00000 0.00000 + C 2.79462 2.72177 4.45323 -0.03368 -0.02564 0.03009 259.28233 -1138.07183 -712.43609 -0.01125 0.00000 0.00000 0.00000 + C 1.71490 1.73954 0.00380 -0.00770 0.00100 -0.02518 -2011.86112 936.12957 -636.41377 0.01317 0.00000 0.00000 0.00000 + C 2.57370 2.64325 0.79841 -0.00843 0.04584 0.00692 -448.02000 -2174.64083 743.20749 -0.00160 0.00000 0.00000 0.00000 + C 1.69740 3.59277 1.71795 0.06427 -0.04631 0.02681 -1032.52975 1223.99575 -820.69939 0.00185 0.00000 0.00000 0.00000 + C 2.69289 4.43083 2.68809 -0.04438 0.02578 -0.01630 53.85743 -570.73506 302.47229 -0.01309 0.00000 0.00000 0.00000 + C 3.37942 1.79001 1.76231 0.08486 0.01148 0.00696 -17.04181 81.18645 472.95582 -0.01139 0.00000 0.00000 0.00000 + C 4.35624 2.64946 2.63401 0.04692 0.01412 0.00248 661.83429 -124.91930 -219.63661 -0.01909 0.00000 0.00000 0.00000 + C 3.57568 0.03586 0.01897 0.02145 -0.01412 -0.04050 -1746.00792 720.28602 149.88520 0.02061 0.00000 0.00000 0.00000 + C 4.40816 0.91197 0.92101 -0.00876 0.03412 -0.01491 -391.21607 1195.80604 -635.71313 0.00488 0.00000 0.00000 0.00000 +16 +time= 904.000 (fs) Energy= -92.29455 (Hartree) Temperature= 1252.187 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00688 3.53943 3.48559 0.02883 -0.03820 0.07175 304.50010 -117.32947 -1002.31976 -0.00788 0.00000 0.00000 0.00000 + C 0.91180 4.45714 4.53038 0.00510 -0.02963 -0.06060 1178.68381 -384.22426 -1044.39478 0.00687 0.00000 0.00000 0.00000 + C 0.10133 1.80614 1.81920 -0.05170 -0.04595 -0.01236 1863.33611 741.07653 907.03381 0.00642 0.00000 0.00000 0.00000 + C 0.94968 2.61108 2.62767 0.02418 0.07205 0.04897 1009.17219 -461.75840 2508.56148 0.01068 0.00000 0.00000 0.00000 + C 1.87275 0.01347 1.78340 -0.05269 -0.02144 0.02285 174.15413 -623.75210 853.79775 -0.00687 0.00000 0.00000 0.00000 + C 2.70384 0.89351 2.72803 -0.02893 -0.01892 -0.03573 -1247.98373 315.10281 -499.55401 0.02571 0.00000 0.00000 0.00000 + C 1.90269 1.76033 3.64250 -0.05859 0.02312 -0.02478 916.89312 187.40672 -267.89951 -0.02183 0.00000 0.00000 0.00000 + C 2.79582 2.70933 4.44734 -0.02601 -0.01286 0.04444 119.94516 -1243.73000 -588.13483 -0.01130 0.00000 0.00000 0.00000 + C 1.69446 1.74895 -0.00361 0.01436 -0.01425 -0.01920 -2043.78617 940.62692 -740.66058 0.01438 0.00000 0.00000 0.00000 + C 2.56887 2.62340 0.80613 -0.01024 0.06657 -0.00313 -482.95726 -1984.77567 771.68233 -0.00121 0.00000 0.00000 0.00000 + C 1.68973 3.60310 1.71085 0.07122 -0.06074 0.03641 -766.86148 1032.88291 -709.95814 0.00136 0.00000 0.00000 0.00000 + C 2.69160 4.42619 2.69044 -0.05161 0.04006 -0.02614 -129.70974 -463.79934 234.94007 -0.00972 0.00000 0.00000 0.00000 + C 3.38276 1.79130 1.76732 0.08099 0.00861 0.00290 333.75924 129.01429 501.59089 -0.01021 0.00000 0.00000 0.00000 + C 4.36480 2.64880 2.63191 0.03180 0.02495 0.00686 855.75317 -66.19907 -209.52436 -0.01976 0.00000 0.00000 0.00000 + C 3.55911 0.04248 0.01879 0.03478 -0.02186 -0.04065 -1657.38279 662.24128 -17.68749 0.02044 0.00000 0.00000 0.00000 + C 4.40389 0.92534 0.91404 -0.01158 0.02666 -0.01133 -427.51586 1337.21687 -697.47287 0.00295 0.00000 0.00000 0.00000 +16 +time= 905.000 (fs) Energy= -92.29125 (Hartree) Temperature= 1219.835 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01111 3.53668 3.47853 0.02060 -0.03859 0.08092 423.73436 -274.77901 -705.74189 -0.00905 0.00000 0.00000 0.00000 + C 0.92380 4.45208 4.51743 -0.01102 -0.02458 -0.04688 1199.79478 -506.24224 -1295.00949 0.00948 0.00000 0.00000 0.00000 + C 0.11782 1.81165 1.82776 -0.05341 -0.06017 -0.01624 1649.58755 551.55673 855.87913 0.00304 0.00000 0.00000 0.00000 + C 0.96078 2.60944 2.65478 0.02008 0.08202 0.02475 1109.15980 -163.40539 2710.94228 0.01162 0.00000 0.00000 0.00000 + C 1.87232 0.00635 1.79288 -0.05095 -0.02132 0.00441 -43.66256 -711.90330 948.18577 -0.00779 0.00000 0.00000 0.00000 + C 2.69017 0.89588 2.72156 -0.00901 -0.02484 -0.03031 -1367.59047 237.33937 -647.35796 0.02328 0.00000 0.00000 0.00000 + C 1.90944 1.76317 3.63879 -0.06647 0.01921 -0.01988 674.69350 283.47595 -370.40562 -0.01996 0.00000 0.00000 0.00000 + C 2.79595 2.69637 4.44330 -0.01792 -0.00022 0.05567 12.43915 -1296.44058 -404.47558 -0.01085 0.00000 0.00000 0.00000 + C 1.67462 1.75777 -0.01181 0.03673 -0.02788 -0.01238 -1984.40171 882.20187 -820.10406 0.01531 0.00000 0.00000 0.00000 + C 2.56362 2.60631 0.81372 -0.01037 0.08251 -0.01137 -525.25117 -1709.06372 758.66615 -0.00136 0.00000 0.00000 0.00000 + C 1.68500 3.61092 1.70526 0.07469 -0.06921 0.04368 -472.38355 782.23573 -559.50468 0.00085 0.00000 0.00000 0.00000 + C 2.68816 4.42321 2.69171 -0.05578 0.05153 -0.03576 -343.07076 -297.71483 126.80668 -0.00594 0.00000 0.00000 0.00000 + C 3.38944 1.79295 1.77246 0.07365 0.00598 -0.00202 668.62838 165.08783 513.53331 -0.00927 0.00000 0.00000 0.00000 + C 4.37467 2.64918 2.63010 0.01544 0.03474 0.00991 987.25740 37.41465 -181.23337 -0.01912 0.00000 0.00000 0.00000 + C 3.54397 0.04821 0.01693 0.04498 -0.02794 -0.03755 -1513.56588 572.32718 -185.81102 0.01928 0.00000 0.00000 0.00000 + C 4.39914 0.93982 0.90659 -0.01155 0.01678 -0.00683 -475.36882 1447.90978 -744.36965 0.00048 0.00000 0.00000 0.00000 +16 +time= 906.000 (fs) Energy= -92.28714 (Hartree) Temperature= 1169.104 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01620 3.53234 3.47482 0.01115 -0.03532 0.08700 508.98084 -433.79982 -371.21859 -0.00962 0.00000 0.00000 0.00000 + C 0.93534 4.44601 4.50254 -0.02665 -0.02055 -0.03187 1154.32377 -607.34394 -1488.86878 0.01179 0.00000 0.00000 0.00000 + C 0.13211 1.81469 1.83565 -0.05242 -0.06908 -0.01797 1428.85818 303.29861 788.69147 -0.00034 0.00000 0.00000 0.00000 + C 0.97270 2.61120 2.68291 0.01314 0.08561 -0.00136 1192.25282 176.21349 2813.23412 0.01173 0.00000 0.00000 0.00000 + C 1.86977 -0.00164 1.80255 -0.04734 -0.02046 -0.01395 -254.23664 -799.55536 966.40146 -0.00789 0.00000 0.00000 0.00000 + C 2.67612 0.89723 2.71383 0.01147 -0.02937 -0.02302 -1404.75265 135.15003 -772.70915 0.02033 0.00000 0.00000 0.00000 + C 1.91344 1.76680 3.63427 -0.07186 0.01480 -0.01405 399.94843 363.39111 -452.63859 -0.01704 0.00000 0.00000 0.00000 + C 2.79533 2.68340 4.44156 -0.01004 0.01111 0.06314 -61.57053 -1296.85242 -174.33836 -0.01030 0.00000 0.00000 0.00000 + C 1.65629 1.76545 -0.02052 0.05793 -0.03900 -0.00543 -1832.44683 767.44804 -871.30815 0.01563 0.00000 0.00000 0.00000 + C 2.55794 2.59264 0.82083 -0.00827 0.09288 -0.01712 -568.03391 -1367.39699 711.64158 -0.00209 0.00000 0.00000 0.00000 + C 1.68337 3.61589 1.70147 0.07447 -0.07152 0.04833 -163.50366 496.60835 -378.93173 0.00052 0.00000 0.00000 0.00000 + C 2.68243 4.42237 2.69150 -0.05619 0.05931 -0.04418 -573.62182 -84.15046 -21.08809 -0.00210 0.00000 0.00000 0.00000 + C 3.39918 1.79486 1.77751 0.06305 0.00400 -0.00768 973.20462 190.34173 505.14396 -0.00834 0.00000 0.00000 0.00000 + C 4.38518 2.65099 2.62870 -0.00159 0.04264 0.01184 1051.16731 181.55263 -140.28075 -0.01718 0.00000 0.00000 0.00000 + C 3.53069 0.05278 0.01352 0.05166 -0.03170 -0.03201 -1327.51499 457.30202 -341.09116 0.01733 0.00000 0.00000 0.00000 + C 4.39391 0.95499 0.89887 -0.00862 0.00471 -0.00171 -523.05496 1517.79300 -772.63924 -0.00243 0.00000 0.00000 0.00000 +16 +time= 907.000 (fs) Energy= -92.28339 (Hartree) Temperature= 1115.678 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02175 3.52655 3.47471 0.00090 -0.02903 0.09007 555.10755 -579.33975 -11.51908 -0.00918 0.00000 0.00000 0.00000 + C 0.94579 4.43909 4.48634 -0.04083 -0.01773 -0.01627 1044.17503 -691.82409 -1620.64016 0.01332 0.00000 0.00000 0.00000 + C 0.14423 1.81487 1.84279 -0.04975 -0.07243 -0.01794 1212.16545 18.17727 714.41539 -0.00371 0.00000 0.00000 0.00000 + C 0.98516 2.61651 2.71099 0.00421 0.08312 -0.02814 1246.62919 530.69156 2807.60506 0.01097 0.00000 0.00000 0.00000 + C 1.86527 -0.01048 1.81163 -0.04175 -0.01861 -0.03122 -449.93621 -883.66249 908.75483 -0.00740 0.00000 0.00000 0.00000 + C 2.66255 0.89737 2.70515 0.03081 -0.03209 -0.01454 -1357.28908 14.21183 -867.87413 0.01719 0.00000 0.00000 0.00000 + C 1.91447 1.77105 3.62916 -0.07378 0.01020 -0.00734 102.88284 425.07578 -510.72719 -0.01342 0.00000 0.00000 0.00000 + C 2.79430 2.67090 4.44242 -0.00311 0.02028 0.06662 -103.05962 -1250.42140 86.74519 -0.00955 0.00000 0.00000 0.00000 + C 1.64036 1.77151 -0.02946 0.07645 -0.04663 0.00084 -1592.90930 606.72293 -893.76506 0.01519 0.00000 0.00000 0.00000 + C 2.55191 2.58281 0.82724 -0.00372 0.09751 -0.02007 -602.21267 -982.87982 640.86131 -0.00333 0.00000 0.00000 0.00000 + C 1.68481 3.61790 1.69968 0.07058 -0.06800 0.05050 144.41636 201.41757 -179.08823 0.00032 0.00000 0.00000 0.00000 + C 2.67437 4.42399 2.68946 -0.05246 0.06277 -0.05034 -805.92297 161.59129 -203.72543 0.00159 0.00000 0.00000 0.00000 + C 3.41151 1.79693 1.78225 0.04969 0.00288 -0.01375 1233.90673 207.36345 473.39036 -0.00705 0.00000 0.00000 0.00000 + C 4.39563 2.65457 2.62778 -0.01826 0.04776 0.01293 1044.62383 358.37215 -91.33866 -0.01429 0.00000 0.00000 0.00000 + C 3.51956 0.05605 0.00879 0.05447 -0.03269 -0.02490 -1113.89307 326.73243 -473.41418 0.01482 0.00000 0.00000 0.00000 + C 4.38832 0.97037 0.89107 -0.00323 -0.00891 0.00338 -558.68406 1537.77129 -779.68002 -0.00546 0.00000 0.00000 0.00000 +16 +time= 908.000 (fs) Energy= -92.28080 (Hartree) Temperature= 1072.978 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02734 3.51956 3.47831 -0.00977 -0.02025 0.09013 558.77462 -698.96879 360.93683 -0.00769 0.00000 0.00000 0.00000 + C 0.95454 4.43144 4.46946 -0.05279 -0.01607 -0.00069 875.30060 -764.70649 -1687.86124 0.01387 0.00000 0.00000 0.00000 + C 0.15430 1.81206 1.84919 -0.04651 -0.07058 -0.01699 1006.43078 -280.87701 640.30014 -0.00717 0.00000 0.00000 0.00000 + C 0.99780 2.62526 2.73790 -0.00581 0.07511 -0.05387 1263.96412 874.76146 2691.30780 0.00974 0.00000 0.00000 0.00000 + C 1.85905 -0.02008 1.81943 -0.03412 -0.01532 -0.04645 -622.62362 -960.17591 779.72145 -0.00638 0.00000 0.00000 0.00000 + C 2.65025 0.89619 2.69587 0.04762 -0.03282 -0.00536 -1229.95172 -118.05028 -927.94273 0.01409 0.00000 0.00000 0.00000 + C 1.91245 1.77573 3.62375 -0.07156 0.00543 0.00014 -202.23024 467.64243 -541.02396 -0.00957 0.00000 0.00000 0.00000 + C 2.79314 2.65924 4.44605 0.00238 0.02675 0.06606 -115.95884 -1166.14342 362.24546 -0.00862 0.00000 0.00000 0.00000 + C 1.62760 1.77566 -0.03836 0.09083 -0.05020 0.00576 -1276.89032 414.32766 -890.26176 0.01399 0.00000 0.00000 0.00000 + C 2.54574 2.57701 0.83282 0.00324 0.09670 -0.02030 -617.65122 -579.29663 557.91126 -0.00501 0.00000 0.00000 0.00000 + C 1.68918 3.61711 1.69998 0.06327 -0.05939 0.05037 436.15543 -79.33539 29.73751 0.00022 0.00000 0.00000 0.00000 + C 2.66414 4.42820 2.68534 -0.04442 0.06163 -0.05340 -1022.87494 421.54308 -411.81077 0.00472 0.00000 0.00000 0.00000 + C 3.42591 1.79913 1.78641 0.03418 0.00265 -0.01972 1439.30055 219.69979 416.58802 -0.00534 0.00000 0.00000 0.00000 + C 4.40532 2.66014 2.62740 -0.03369 0.04930 0.01367 969.08416 556.25864 -37.82757 -0.01091 0.00000 0.00000 0.00000 + C 3.51067 0.05797 0.00302 0.05347 -0.03075 -0.01712 -888.73230 191.99031 -576.34319 0.01217 0.00000 0.00000 0.00000 + C 4.38260 0.98538 0.88341 0.00398 -0.02332 0.00774 -572.09707 1501.33054 -765.67724 -0.00810 0.00000 0.00000 0.00000 +16 +time= 909.000 (fs) Energy= -92.27973 (Hartree) Temperature= 1048.876 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03252 3.51174 3.48565 -0.02035 -0.00973 0.08690 518.30751 -782.40260 733.59205 -0.00504 0.00000 0.00000 0.00000 + C 0.96111 4.42313 4.45255 -0.06173 -0.01517 0.01421 656.96892 -830.84758 -1690.69247 0.01346 0.00000 0.00000 0.00000 + C 0.16244 1.80634 1.85489 -0.04358 -0.06415 -0.01614 814.04614 -572.40779 570.04959 -0.01075 0.00000 0.00000 0.00000 + C 1.01020 2.63711 2.76259 -0.01613 0.06250 -0.07716 1239.86476 1185.59695 2468.60057 0.00779 0.00000 0.00000 0.00000 + C 1.85141 -0.03031 1.82531 -0.02462 -0.01032 -0.05876 -763.78358 -1023.22737 587.70075 -0.00500 0.00000 0.00000 0.00000 + C 2.63992 0.89366 2.68637 0.06071 -0.03172 0.00375 -1033.13714 -253.44338 -950.09773 0.01126 0.00000 0.00000 0.00000 + C 1.90747 1.78063 3.61834 -0.06492 0.00061 0.00800 -498.18447 490.38577 -540.44361 -0.00562 0.00000 0.00000 0.00000 + C 2.79208 2.64868 4.45240 0.00609 0.03040 0.06165 -106.18476 -1055.24976 635.36792 -0.00760 0.00000 0.00000 0.00000 + C 1.61858 1.77773 -0.04703 0.10008 -0.04922 0.00906 -901.42592 207.05186 -866.44189 0.01194 0.00000 0.00000 0.00000 + C 2.53969 2.57522 0.83756 0.01231 0.09091 -0.01815 -604.33229 -179.21652 474.00255 -0.00693 0.00000 0.00000 0.00000 + C 1.69615 3.61386 1.70236 0.05301 -0.04677 0.04811 697.66552 -324.61228 237.98892 0.00050 0.00000 0.00000 0.00000 + C 2.65207 4.43497 2.67901 -0.03230 0.05591 -0.05287 -1206.61245 676.66088 -632.59108 0.00717 0.00000 0.00000 0.00000 + C 3.44171 1.80144 1.78976 0.01735 0.00322 -0.02503 1580.54682 230.96468 335.07021 -0.00342 0.00000 0.00000 0.00000 + C 4.41361 2.66774 2.62759 -0.04682 0.04639 0.01437 829.72645 760.37815 18.69652 -0.00743 0.00000 0.00000 0.00000 + C 3.50399 0.05862 -0.00345 0.04907 -0.02607 -0.00914 -667.76141 65.14946 -647.12844 0.00968 0.00000 0.00000 0.00000 + C 4.37704 0.99944 0.87608 0.01217 -0.03768 0.01084 -555.70411 1405.21952 -733.67384 -0.01000 0.00000 0.00000 0.00000 +16 +time= 910.000 (fs) Energy= -92.27997 (Hartree) Temperature= 1044.049 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03687 3.50351 3.49658 -0.03049 0.00181 0.08017 434.07414 -822.42224 1092.98021 -0.00096 0.00000 0.00000 0.00000 + C 0.96512 4.41420 4.43623 -0.06706 -0.01466 0.02791 401.66791 -893.33383 -1631.83503 0.01237 0.00000 0.00000 0.00000 + C 0.16877 1.79796 1.85993 -0.04146 -0.05404 -0.01594 633.77538 -837.39571 503.40217 -0.01488 0.00000 0.00000 0.00000 + C 1.02193 2.65156 2.78409 -0.02591 0.04685 -0.09627 1173.07383 1444.25303 2149.67308 0.00522 0.00000 0.00000 0.00000 + C 1.84275 -0.04097 1.82876 -0.01357 -0.00344 -0.06758 -865.64342 -1065.65182 344.84046 -0.00357 0.00000 0.00000 0.00000 + C 2.63209 0.88981 2.67703 0.06941 -0.02907 0.01244 -782.22417 -384.34611 -934.51496 0.00862 0.00000 0.00000 0.00000 + C 1.89980 1.78556 3.61327 -0.05408 -0.00431 0.01578 -766.69755 493.11735 -507.26115 -0.00173 0.00000 0.00000 0.00000 + C 2.79127 2.63939 4.46130 0.00794 0.03143 0.05374 -81.10334 -929.32063 890.36955 -0.00645 0.00000 0.00000 0.00000 + C 1.61370 1.77777 -0.05531 0.10346 -0.04381 0.01092 -487.71545 3.76203 -828.88639 0.00922 0.00000 0.00000 0.00000 + C 2.53416 2.57719 0.84155 0.02282 0.08085 -0.01420 -553.51804 196.87970 399.05634 -0.00901 0.00000 0.00000 0.00000 + C 1.70532 3.60868 1.70673 0.04029 -0.03129 0.04382 916.73832 -517.77624 436.99166 0.00133 0.00000 0.00000 0.00000 + C 2.63867 4.44405 2.67050 -0.01667 0.04605 -0.04872 -1340.24121 908.05273 -851.08862 0.00898 0.00000 0.00000 0.00000 + C 3.45823 1.80388 1.79208 0.00017 0.00423 -0.02897 1652.18876 244.51619 231.68521 -0.00126 0.00000 0.00000 0.00000 + C 4.41997 2.67726 2.62837 -0.05672 0.03889 0.01527 636.04381 952.39137 78.19767 -0.00423 0.00000 0.00000 0.00000 + C 3.49934 0.05819 -0.01030 0.04194 -0.01927 -0.00116 -464.95880 -42.39251 -684.84401 0.00747 0.00000 0.00000 0.00000 + C 4.37199 1.01193 0.86919 0.02031 -0.05105 0.01249 -505.46016 1249.66670 -688.76618 -0.01112 0.00000 0.00000 0.00000 +16 +time= 911.000 (fs) Energy= -92.28088 (Hartree) Temperature= 1052.874 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03994 3.49537 3.51083 -0.03957 0.01354 0.06955 307.90472 -814.73581 1424.52730 0.00384 0.00000 0.00000 0.00000 + C 0.96637 4.40466 4.42107 -0.06852 -0.01383 0.04019 124.31557 -953.73586 -1516.36810 0.01121 0.00000 0.00000 0.00000 + C 0.17340 1.78736 1.86430 -0.04031 -0.04117 -0.01692 462.25550 -1060.62804 437.59738 -0.01983 0.00000 0.00000 0.00000 + C 1.03259 2.66794 2.80160 -0.03469 0.02959 -0.10972 1065.85005 1638.17004 1751.70259 0.00324 0.00000 0.00000 0.00000 + C 1.83353 -0.05176 1.82941 -0.00158 0.00518 -0.07254 -921.84435 -1079.64841 65.50969 -0.00247 0.00000 0.00000 0.00000 + C 2.62714 0.88477 2.66820 0.07345 -0.02524 0.02021 -495.33323 -504.30552 -883.02147 0.00615 0.00000 0.00000 0.00000 + C 1.88989 1.79032 3.60885 -0.03987 -0.00909 0.02254 -990.38156 475.52351 -441.92441 0.00168 0.00000 0.00000 0.00000 + C 2.79078 2.63140 4.47243 0.00805 0.03043 0.04287 -48.38027 -799.15891 1112.64527 -0.00516 0.00000 0.00000 0.00000 + C 1.61310 1.77599 -0.06315 0.10084 -0.03442 0.01174 -60.04941 -177.16823 -783.66993 0.00607 0.00000 0.00000 0.00000 + C 2.52957 2.58250 0.84496 0.03404 0.06736 -0.00913 -459.25638 531.38217 340.43656 -0.01102 0.00000 0.00000 0.00000 + C 1.71615 3.60221 1.71291 0.02566 -0.01419 0.03753 1083.21022 -646.93301 618.23982 0.00271 0.00000 0.00000 0.00000 + C 2.62458 4.45504 2.65998 0.00165 0.03281 -0.04125 -1409.26414 1098.67169 -1052.45722 0.01025 0.00000 0.00000 0.00000 + C 3.47476 1.80651 1.79320 -0.01640 0.00539 -0.03116 1652.77722 262.22210 111.99339 0.00088 0.00000 0.00000 0.00000 + C 4.42399 2.68840 2.62979 -0.06278 0.02713 0.01623 401.42741 1113.40539 141.43002 -0.00153 0.00000 0.00000 0.00000 + C 3.49642 0.05698 -0.01719 0.03311 -0.01115 0.00669 -291.64348 -121.86452 -689.57575 0.00552 0.00000 0.00000 0.00000 + C 4.36777 1.02232 0.86282 0.02755 -0.06259 0.01279 -421.58788 1038.80342 -637.06515 -0.01153 0.00000 0.00000 0.00000 +16 +time= 912.000 (fs) Energy= -92.28164 (Hartree) Temperature= 1065.280 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04139 3.48778 3.52795 -0.04703 0.02442 0.05500 144.14882 -758.69300 1712.19343 0.00862 0.00000 0.00000 0.00000 + C 0.96478 4.39455 4.40757 -0.06601 -0.01184 0.05090 -159.16078 -1010.84942 -1350.09397 0.01037 0.00000 0.00000 0.00000 + C 0.17635 1.77505 1.86798 -0.03988 -0.02656 -0.01912 295.42899 -1230.79579 367.72151 -0.02532 0.00000 0.00000 0.00000 + C 1.04181 2.68554 2.81458 -0.04231 0.01151 -0.11671 922.24632 1760.59646 1298.13866 0.00218 0.00000 0.00000 0.00000 + C 1.82425 -0.06235 1.82707 0.01033 0.01499 -0.07331 -928.54862 -1058.17607 -234.29865 -0.00176 0.00000 0.00000 0.00000 + C 2.62522 0.87869 2.66020 0.07286 -0.02062 0.02678 -191.81606 -608.60767 -799.36425 0.00374 0.00000 0.00000 0.00000 + C 1.87834 1.79470 3.60537 -0.02347 -0.01358 0.02752 -1155.38866 437.99078 -348.63997 0.00462 0.00000 0.00000 0.00000 + C 2.79063 2.62467 4.48533 0.00680 0.02791 0.02962 -15.24818 -673.28437 1290.00269 -0.00400 0.00000 0.00000 0.00000 + C 1.61667 1.77280 -0.07050 0.09233 -0.02213 0.01238 356.73304 -319.42203 -735.05198 0.00265 0.00000 0.00000 0.00000 + C 2.52638 2.59060 0.84798 0.04518 0.05133 -0.00348 -318.68116 809.97408 302.79282 -0.01253 0.00000 0.00000 0.00000 + C 1.72804 3.59516 1.72064 0.01000 0.00322 0.02931 1189.14289 -705.53863 773.52163 0.00491 0.00000 0.00000 0.00000 + C 2.61055 4.46738 2.64775 0.02138 0.01729 -0.03114 -1402.61935 1234.38209 -1222.90380 0.01094 0.00000 0.00000 0.00000 + C 3.49061 1.80935 1.79303 -0.03149 0.00632 -0.03129 1584.81919 284.56059 -16.73596 0.00260 0.00000 0.00000 0.00000 + C 4.42540 2.70066 2.63187 -0.06457 0.01223 0.01674 141.68168 1225.64402 208.61853 0.00069 0.00000 0.00000 0.00000 + C 3.49488 0.05530 -0.02381 0.02348 -0.00262 0.01451 -154.90572 -167.89104 -661.82282 0.00376 0.00000 0.00000 0.00000 + C 4.36469 1.03012 0.85698 0.03326 -0.07156 0.01206 -307.83242 780.10999 -584.07787 -0.01147 0.00000 0.00000 0.00000 +16 +time= 913.000 (fs) Energy= -92.28144 (Hartree) Temperature= 1070.084 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04088 3.48120 3.54734 -0.05217 0.03369 0.03661 -50.51022 -657.80358 1939.65673 0.01267 0.00000 0.00000 0.00000 + C 0.96045 4.38395 4.39617 -0.05965 -0.00814 0.05978 -432.28962 -1059.86669 -1139.57535 0.00990 0.00000 0.00000 0.00000 + C 0.17765 1.76164 1.87087 -0.03975 -0.01111 -0.02219 130.32442 -1340.70139 288.73603 -0.03071 0.00000 0.00000 0.00000 + C 1.04928 2.70362 2.82274 -0.04869 -0.00682 -0.11662 747.10489 1808.09547 815.66328 0.00215 0.00000 0.00000 0.00000 + C 1.81539 -0.07231 1.82169 0.02106 0.02505 -0.06968 -886.04625 -996.26736 -537.35323 -0.00134 0.00000 0.00000 0.00000 + C 2.62631 0.87175 2.65332 0.06815 -0.01542 0.03194 109.20288 -693.94467 -688.58413 0.00130 0.00000 0.00000 0.00000 + C 1.86581 1.79852 3.60302 -0.00628 -0.01742 0.02988 -1252.66212 381.76437 -234.80929 0.00697 0.00000 0.00000 0.00000 + C 2.79076 2.61909 4.49945 0.00449 0.02448 0.01466 12.66055 -557.95417 1412.51031 -0.00294 0.00000 0.00000 0.00000 + C 1.62405 1.76869 -0.07734 0.07869 -0.00813 0.01360 738.24811 -411.01387 -683.78536 -0.00087 0.00000 0.00000 0.00000 + C 2.52506 2.60083 0.85087 0.05520 0.03365 0.00217 -132.09622 1022.12111 288.46431 -0.01330 0.00000 0.00000 0.00000 + C 1.74035 3.58823 1.72959 -0.00585 0.01971 0.01929 1230.25804 -692.31935 894.75746 0.00769 0.00000 0.00000 0.00000 + C 2.59741 4.48044 2.63423 0.04106 0.00072 -0.01944 -1314.44071 1305.77491 -1351.58453 0.01134 0.00000 0.00000 0.00000 + C 3.50515 1.81246 1.79157 -0.04447 0.00666 -0.02937 1454.38469 310.59985 -146.05400 0.00376 0.00000 0.00000 0.00000 + C 4.42415 2.71342 2.63465 -0.06184 -0.00429 0.01607 -125.51841 1276.15099 277.90014 0.00239 0.00000 0.00000 0.00000 + C 3.49430 0.05351 -0.02983 0.01395 0.00548 0.02217 -58.06209 -178.79244 -601.76963 0.00201 0.00000 0.00000 0.00000 + C 4.36299 1.03496 0.85164 0.03698 -0.07742 0.01085 -170.55794 484.15685 -534.17275 -0.01102 0.00000 0.00000 0.00000 +16 +time= 914.000 (fs) Energy= -92.27980 (Hartree) Temperature= 1058.411 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03822 3.47601 3.56825 -0.05442 0.04073 0.01510 -266.43033 -518.69343 2091.10440 0.01543 0.00000 0.00000 0.00000 + C 0.95366 4.37302 4.38725 -0.04987 -0.00248 0.06652 -679.16089 -1093.72114 -892.33390 0.00974 0.00000 0.00000 0.00000 + C 0.17731 1.74777 1.87284 -0.03935 0.00430 -0.02575 -34.25678 -1386.81934 197.04803 -0.03529 0.00000 0.00000 0.00000 + C 1.05474 2.72142 2.82608 -0.05403 -0.02473 -0.10960 545.57781 1779.72749 333.58293 0.00286 0.00000 0.00000 0.00000 + C 1.80740 -0.08124 1.81344 0.02945 0.03435 -0.06158 -799.18562 -892.86202 -825.39446 -0.00102 0.00000 0.00000 0.00000 + C 2.63022 0.86417 2.64775 0.05999 -0.00977 0.03546 390.74651 -757.87155 -556.45229 -0.00122 0.00000 0.00000 0.00000 + C 1.85303 1.80161 3.60191 0.01057 -0.02028 0.02927 -1278.84068 309.54971 -111.20546 0.00878 0.00000 0.00000 0.00000 + C 2.79107 2.61452 4.51419 0.00146 0.02063 -0.00116 30.99348 -456.90573 1473.18946 -0.00184 0.00000 0.00000 0.00000 + C 1.63469 1.76424 -0.08361 0.06109 0.00618 0.01593 1063.37249 -444.79216 -627.50152 -0.00419 0.00000 0.00000 0.00000 + C 2.52602 2.61244 0.85384 0.06308 0.01548 0.00762 95.90713 1161.07810 297.52179 -0.01306 0.00000 0.00000 0.00000 + C 1.75240 3.58212 1.73934 -0.02087 0.03417 0.00767 1205.84201 -611.01641 974.56784 0.01038 0.00000 0.00000 0.00000 + C 2.58596 4.49353 2.61992 0.05921 -0.01559 -0.00705 -1144.92470 1308.56325 -1431.87301 0.01184 0.00000 0.00000 0.00000 + C 3.51786 1.81584 1.78890 -0.05456 0.00609 -0.02566 1270.30327 337.94499 -267.40434 0.00432 0.00000 0.00000 0.00000 + C 4.42034 2.72600 2.63810 -0.05473 -0.02073 0.01352 -381.44303 1258.21823 344.41897 0.00343 0.00000 0.00000 0.00000 + C 3.49429 0.05195 -0.03493 0.00524 0.01248 0.02943 -0.62353 -156.29772 -510.03850 0.00005 0.00000 0.00000 0.00000 + C 4.36281 1.03660 0.84674 0.03845 -0.07990 0.00985 -17.87714 163.89775 -489.22994 -0.01019 0.00000 0.00000 0.00000 +16 +time= 915.000 (fs) Energy= -92.27658 (Hartree) Temperature= 1026.239 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03330 3.47251 3.58979 -0.05360 0.04532 -0.00851 -491.60114 -350.55018 2153.63998 0.01696 0.00000 0.00000 0.00000 + C 0.94481 4.36197 4.38108 -0.03729 0.00520 0.07093 -885.52161 -1104.23442 -617.20578 0.00980 0.00000 0.00000 0.00000 + C 0.17534 1.73408 1.87375 -0.03819 0.01892 -0.02921 -197.14015 -1369.26465 90.69716 -0.03860 0.00000 0.00000 0.00000 + C 1.05796 2.73819 2.82488 -0.05834 -0.04175 -0.09632 322.01481 1677.26029 -119.46010 0.00365 0.00000 0.00000 0.00000 + C 1.80062 -0.08875 1.80264 0.03474 0.04207 -0.04920 -677.60458 -751.07753 -1079.88741 -0.00059 0.00000 0.00000 0.00000 + C 2.63661 0.85618 2.64366 0.04902 -0.00363 0.03742 638.58036 -798.50517 -409.72390 -0.00399 0.00000 0.00000 0.00000 + C 1.84067 1.80387 3.60201 0.02605 -0.02199 0.02558 -1235.31841 225.44575 9.92931 0.01023 0.00000 0.00000 0.00000 + C 2.79144 2.61080 4.52887 -0.00206 0.01672 -0.01727 36.83252 -371.83526 1468.52347 -0.00058 0.00000 0.00000 0.00000 + C 1.64784 1.76005 -0.08923 0.04107 0.01953 0.01940 1315.75996 -419.47049 -561.52985 -0.00756 0.00000 0.00000 0.00000 + C 2.52958 2.62468 0.85714 0.06780 -0.00207 0.01270 356.51339 1224.83346 329.13035 -0.01153 0.00000 0.00000 0.00000 + C 1.76360 3.57742 1.74940 -0.03400 0.04575 -0.00519 1119.37686 -469.98775 1006.40251 0.01268 0.00000 0.00000 0.00000 + C 2.57696 4.50596 2.60531 0.07469 -0.03046 0.00571 -900.29608 1243.85824 -1460.91513 0.01268 0.00000 0.00000 0.00000 + C 3.52830 1.81947 1.78516 -0.06126 0.00440 -0.02056 1044.55468 362.90013 -373.40625 0.00429 0.00000 0.00000 0.00000 + C 4.41426 2.73772 2.64210 -0.04371 -0.03556 0.00879 -607.92080 1172.26918 400.44277 0.00398 0.00000 0.00000 0.00000 + C 3.49450 0.05090 -0.03881 -0.00219 0.01776 0.03584 20.86705 -104.94622 -388.24031 -0.00219 0.00000 0.00000 0.00000 + C 4.36422 1.03494 0.84226 0.03765 -0.07888 0.00956 140.90314 -166.69538 -448.39685 -0.00924 0.00000 0.00000 0.00000 +16 +time= 916.000 (fs) Energy= -92.27209 (Hartree) Temperature= 974.779 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02617 3.47087 3.61098 -0.04969 0.04743 -0.03310 -713.29605 -163.51968 2118.52334 0.01754 0.00000 0.00000 0.00000 + C 0.93441 4.35114 4.37784 -0.02281 0.01451 0.07279 -1039.78421 -1083.09254 -323.87391 0.00982 0.00000 0.00000 0.00000 + C 0.17179 1.72117 1.87345 -0.03596 0.03223 -0.03226 -355.15452 -1291.38963 -29.99166 -0.04036 0.00000 0.00000 0.00000 + C 1.05877 2.75324 2.81971 -0.06146 -0.05736 -0.07814 80.70629 1504.28213 -517.61907 0.00396 0.00000 0.00000 0.00000 + C 1.79528 -0.09452 1.78981 0.03670 0.04756 -0.03297 -534.06435 -577.49769 -1283.20507 0.00021 0.00000 0.00000 0.00000 + C 2.64502 0.84804 2.64111 0.03617 0.00290 0.03777 841.14854 -813.84991 -254.92048 -0.00691 0.00000 0.00000 0.00000 + C 1.82940 1.80521 3.60316 0.03945 -0.02254 0.01919 -1127.69011 134.18104 115.76060 0.01148 0.00000 0.00000 0.00000 + C 2.79172 2.60777 4.54284 -0.00594 0.01313 -0.03313 28.20892 -303.03633 1397.20052 0.00089 0.00000 0.00000 0.00000 + C 1.66270 1.75666 -0.09404 0.02050 0.03090 0.02369 1485.46253 -339.05046 -481.21410 -0.01106 0.00000 0.00000 0.00000 + C 2.53595 2.63684 0.86095 0.06847 -0.01806 0.01733 636.73761 1215.93128 381.71114 -0.00875 0.00000 0.00000 0.00000 + C 1.77338 3.57461 1.75925 -0.04443 0.05383 -0.01893 978.72506 -281.18146 985.01459 0.01421 0.00000 0.00000 0.00000 + C 2.57104 4.51714 2.59093 0.08625 -0.04299 0.01862 -591.60283 1117.58043 -1437.20212 0.01380 0.00000 0.00000 0.00000 + C 3.53621 1.82327 1.78058 -0.06421 0.00143 -0.01448 791.16459 380.75447 -458.30891 0.00390 0.00000 0.00000 0.00000 + C 4.40637 2.74797 2.64647 -0.02975 -0.04778 0.00210 -788.74848 1024.91684 436.85597 0.00419 0.00000 0.00000 0.00000 + C 3.49461 0.05058 -0.04121 -0.00802 0.02100 0.04090 11.70971 -31.86937 -239.95720 -0.00453 0.00000 0.00000 0.00000 + C 4.36718 1.03000 0.83817 0.03479 -0.07444 0.01039 296.47732 -493.15913 -408.77364 -0.00841 0.00000 0.00000 0.00000 +16 +time= 917.000 (fs) Energy= -92.26698 (Hartree) Temperature= 910.313 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01698 3.47120 3.63079 -0.04276 0.04742 -0.05712 -918.75774 32.14396 1981.74351 0.01765 0.00000 0.00000 0.00000 + C 0.92307 4.34091 4.37761 -0.00745 0.02487 0.07197 -1134.09221 -1023.56896 -22.84518 0.00968 0.00000 0.00000 0.00000 + C 0.16675 1.70958 1.87181 -0.03241 0.04379 -0.03460 -503.86011 -1158.56855 -163.29410 -0.04033 0.00000 0.00000 0.00000 + C 1.05703 2.76590 2.81130 -0.06333 -0.07096 -0.05692 -173.43689 1266.67528 -840.65043 0.00322 0.00000 0.00000 0.00000 + C 1.79146 -0.09834 1.77561 0.03560 0.05050 -0.01377 -382.32854 -381.30671 -1419.48251 0.00147 0.00000 0.00000 0.00000 + C 2.65493 0.84002 2.64012 0.02226 0.00975 0.03662 990.69648 -802.30384 -98.71735 -0.00986 0.00000 0.00000 0.00000 + C 1.81975 1.80561 3.60511 0.05028 -0.02215 0.01089 -964.59268 40.52586 195.17518 0.01250 0.00000 0.00000 0.00000 + C 2.79176 2.60528 4.55545 -0.01006 0.00997 -0.04807 3.63531 -249.21184 1260.30116 0.00259 0.00000 0.00000 0.00000 + C 1.67840 1.75454 -0.09787 0.00113 0.03954 0.02806 1570.19882 -211.75945 -383.21347 -0.01456 0.00000 0.00000 0.00000 + C 2.54515 2.64825 0.86549 0.06434 -0.03164 0.02130 919.82119 1140.80339 453.42747 -0.00504 0.00000 0.00000 0.00000 + C 1.78133 3.57402 1.76832 -0.05161 0.05799 -0.03279 795.01257 -59.05901 906.80242 0.01460 0.00000 0.00000 0.00000 + C 2.56869 4.52653 2.57733 0.09316 -0.05268 0.03157 -235.03476 939.39217 -1360.16669 0.01511 0.00000 0.00000 0.00000 + C 3.54147 1.82713 1.77540 -0.06332 -0.00285 -0.00798 525.66200 386.19868 -518.11184 0.00342 0.00000 0.00000 0.00000 + C 4.39725 2.75624 2.65093 -0.01418 -0.05666 -0.00580 -911.76757 826.93049 445.60481 0.00419 0.00000 0.00000 0.00000 + C 3.49440 0.05112 -0.04192 -0.01199 0.02193 0.04399 -21.45052 54.49619 -70.80759 -0.00695 0.00000 0.00000 0.00000 + C 4.37158 1.02199 0.83451 0.03035 -0.06684 0.01253 440.29465 -801.38767 -365.76536 -0.00769 0.00000 0.00000 0.00000 +16 +time= 918.000 (fs) Energy= -92.26219 (Hartree) Temperature= 843.504 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00602 3.47347 3.64825 -0.03312 0.04553 -0.07884 -1095.56874 227.69902 1745.63256 0.01754 0.00000 0.00000 0.00000 + C 0.91142 4.33170 4.38036 0.00775 0.03561 0.06828 -1164.87895 -921.24714 274.73540 0.00940 0.00000 0.00000 0.00000 + C 0.16037 1.69980 1.86875 -0.02744 0.05343 -0.03602 -637.88331 -978.04850 -306.29393 -0.03842 0.00000 0.00000 0.00000 + C 1.05268 2.77563 2.80054 -0.06371 -0.08186 -0.03487 -435.27455 972.77275 -1075.95411 0.00103 0.00000 0.00000 0.00000 + C 1.78911 -0.10007 1.76085 0.03205 0.05074 0.00699 -235.13631 -173.02412 -1476.38283 0.00300 0.00000 0.00000 0.00000 + C 2.66575 0.83240 2.64065 0.00807 0.01693 0.03408 1082.73745 -762.51510 52.71333 -0.01260 0.00000 0.00000 0.00000 + C 1.81218 1.80510 3.60752 0.05829 -0.02118 0.00160 -756.72657 -51.55061 240.22854 0.01327 0.00000 0.00000 0.00000 + C 2.79138 2.60319 4.56606 -0.01433 0.00752 -0.06155 -37.94346 -208.50053 1061.57341 0.00445 0.00000 0.00000 0.00000 + C 1.69415 1.75405 -0.10055 -0.01564 0.04502 0.03188 1574.86310 -48.80291 -267.16377 -0.01780 0.00000 0.00000 0.00000 + C 2.55701 2.65835 0.87090 0.05508 -0.04228 0.02431 1185.85052 1009.46250 541.51780 -0.00057 0.00000 0.00000 0.00000 + C 1.78715 3.57582 1.77603 -0.05537 0.05809 -0.04585 581.63216 180.20758 771.27039 0.01370 0.00000 0.00000 0.00000 + C 2.57019 4.53374 2.56504 0.09478 -0.05913 0.04459 150.13493 721.09167 -1229.61670 0.01635 0.00000 0.00000 0.00000 + C 3.54411 1.83087 1.76989 -0.05858 -0.00825 -0.00128 263.85868 373.91770 -551.07453 0.00308 0.00000 0.00000 0.00000 + C 4.38755 2.76216 2.65514 0.00142 -0.06199 -0.01376 -970.40106 592.16562 421.64561 0.00402 0.00000 0.00000 0.00000 + C 3.49369 0.05257 -0.04081 -0.01388 0.02037 0.04460 -71.01886 144.63284 111.09950 -0.00936 0.00000 0.00000 0.00000 + C 4.37724 1.01121 0.83137 0.02484 -0.05650 0.01590 565.75497 -1078.26076 -313.93068 -0.00708 0.00000 0.00000 0.00000 +16 +time= 919.000 (fs) Energy= -92.25877 (Hartree) Temperature= 787.737 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00630 3.47763 3.66245 -0.02092 0.04200 -0.09646 -1232.54594 415.39925 1419.66820 0.01755 0.00000 0.00000 0.00000 + C 0.90009 4.32395 4.38593 0.02161 0.04588 0.06148 -1132.89066 -774.53676 557.02119 0.00881 0.00000 0.00000 0.00000 + C 0.15286 1.69222 1.86420 -0.02110 0.06093 -0.03639 -751.38793 -757.65896 -455.22479 -0.03458 0.00000 0.00000 0.00000 + C 1.04569 2.78197 2.78834 -0.06254 -0.08926 -0.01411 -698.73091 633.79744 -1220.15213 -0.00266 0.00000 0.00000 0.00000 + C 1.78808 -0.09970 1.74638 0.02685 0.04829 0.02786 -102.68731 36.23084 -1447.51314 0.00472 0.00000 0.00000 0.00000 + C 2.67691 0.82547 2.64258 -0.00591 0.02426 0.03034 1116.05044 -693.06119 193.60688 -0.01483 0.00000 0.00000 0.00000 + C 1.80702 1.80370 3.60999 0.06316 -0.01992 -0.00766 -515.79665 -139.66819 246.84505 0.01383 0.00000 0.00000 0.00000 + C 2.79040 2.60141 4.57413 -0.01873 0.00593 -0.07300 -97.25610 -177.92091 807.07925 0.00628 0.00000 0.00000 0.00000 + C 1.70925 1.75542 -0.10190 -0.02880 0.04715 0.03446 1510.15342 136.79093 -135.36256 -0.02057 0.00000 0.00000 0.00000 + C 2.57114 2.66669 0.87732 0.04084 -0.04950 0.02566 1413.53514 834.11318 642.01245 0.00407 0.00000 0.00000 0.00000 + C 1.79068 3.58002 1.78185 -0.05581 0.05410 -0.05680 352.63465 419.84097 581.68368 0.01166 0.00000 0.00000 0.00000 + C 2.57561 4.53851 2.55458 0.09086 -0.06212 0.05739 541.96508 476.10855 -1045.28626 0.01705 0.00000 0.00000 0.00000 + C 3.54433 1.83427 1.76432 -0.05030 -0.01470 0.00552 21.61276 339.26814 -556.39238 0.00303 0.00000 0.00000 0.00000 + C 4.37790 2.76551 2.65879 0.01574 -0.06372 -0.02064 -964.59663 335.34124 364.75615 0.00367 0.00000 0.00000 0.00000 + C 3.49241 0.05485 -0.03785 -0.01350 0.01625 0.04242 -128.45347 228.33647 295.46819 -0.01156 0.00000 0.00000 0.00000 + C 4.38393 0.99808 0.82889 0.01902 -0.04384 0.02002 668.39409 -1312.38101 -248.20979 -0.00646 0.00000 0.00000 0.00000 +16 +time= 920.000 (fs) Energy= -92.25762 (Hartree) Temperature= 756.407 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01949 3.48351 3.67265 -0.00651 0.03703 -0.10856 -1319.17221 588.59913 1020.80192 0.01776 0.00000 0.00000 0.00000 + C 0.88965 4.31810 4.39404 0.03317 0.05499 0.05146 -1043.65452 -585.30171 811.18779 0.00793 0.00000 0.00000 0.00000 + C 0.14447 1.68716 1.85814 -0.01361 0.06621 -0.03548 -838.73632 -506.17538 -605.69019 -0.02904 0.00000 0.00000 0.00000 + C 1.03612 2.78461 2.77555 -0.05975 -0.09260 0.00343 -957.41667 264.29890 -1278.52566 -0.00742 0.00000 0.00000 0.00000 + C 1.78816 -0.09735 1.73305 0.02076 0.04337 0.04740 8.20737 235.43551 -1332.33471 0.00661 0.00000 0.00000 0.00000 + C 2.68783 0.81953 2.64577 -0.01924 0.03163 0.02561 1091.48644 -593.20836 319.03505 -0.01631 0.00000 0.00000 0.00000 + C 1.80448 1.80148 3.61214 0.06474 -0.01873 -0.01612 -254.76737 -222.47636 215.14363 0.01417 0.00000 0.00000 0.00000 + C 2.78866 2.59987 4.57919 -0.02325 0.00531 -0.08193 -174.80658 -153.84635 505.23994 0.00778 0.00000 0.00000 0.00000 + C 1.72316 1.75873 -0.10183 -0.03797 0.04598 0.03555 1390.95854 331.29405 7.09644 -0.02288 0.00000 0.00000 0.00000 + C 2.58696 2.67298 0.88480 0.02243 -0.05291 0.02462 1582.25162 629.00842 748.06587 0.00832 0.00000 0.00000 0.00000 + C 1.79189 3.58645 1.78532 -0.05325 0.04625 -0.06413 121.77029 643.06221 346.81840 0.00880 0.00000 0.00000 0.00000 + C 2.58479 4.54069 2.54650 0.08154 -0.06167 0.06950 917.50181 218.81597 -808.03636 0.01697 0.00000 0.00000 0.00000 + C 3.54246 1.83705 1.75899 -0.03879 -0.02190 0.01244 -186.49319 278.06074 -533.59248 0.00326 0.00000 0.00000 0.00000 + C 4.36890 2.76623 2.66158 0.02775 -0.06195 -0.02552 -899.63145 71.45578 279.40965 0.00310 0.00000 0.00000 0.00000 + C 3.49056 0.05780 -0.03314 -0.01084 0.00969 0.03743 -184.40877 295.05572 470.84690 -0.01334 0.00000 0.00000 0.00000 + C 4.39139 0.98314 0.82724 0.01349 -0.02940 0.02424 746.91101 -1494.07825 -165.46620 -0.00570 0.00000 0.00000 0.00000 +16 +time= 921.000 (fs) Energy= -92.25925 (Hartree) Temperature= 759.229 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03296 3.49093 3.67837 0.00945 0.03048 -0.11401 -1346.26906 741.35195 571.98687 0.01792 0.00000 0.00000 0.00000 + C 0.88059 4.31451 4.40428 0.04184 0.06239 0.03845 -906.69449 -358.26022 1023.97608 0.00687 0.00000 0.00000 0.00000 + C 0.13552 1.68484 1.85062 -0.00551 0.06905 -0.03303 -895.16339 -232.74299 -752.36272 -0.02225 0.00000 0.00000 0.00000 + C 1.02407 2.78342 2.76291 -0.05532 -0.09150 0.01644 -1204.62841 -118.89544 -1264.33852 -0.01251 0.00000 0.00000 0.00000 + C 1.78910 -0.09321 1.72169 0.01446 0.03628 0.06444 93.85408 414.41863 -1136.32947 0.00843 0.00000 0.00000 0.00000 + C 2.69795 0.81491 2.65002 -0.03166 0.03877 0.01999 1011.75324 -462.77505 424.95593 -0.01680 0.00000 0.00000 0.00000 + C 1.80460 1.79847 3.61362 0.06289 -0.01777 -0.02324 12.73404 -300.25076 148.49493 0.01413 0.00000 0.00000 0.00000 + C 2.78594 2.59855 4.58085 -0.02780 0.00588 -0.08792 -271.11457 -132.23298 166.51810 0.00870 0.00000 0.00000 0.00000 + C 1.73550 1.76394 -0.10029 -0.04321 0.04166 0.03523 1233.78804 521.06224 154.08000 -0.02477 0.00000 0.00000 0.00000 + C 2.60371 2.67708 0.89330 0.00115 -0.05212 0.02037 1674.83772 409.92933 849.85370 0.01190 0.00000 0.00000 0.00000 + C 1.79091 3.59479 1.78613 -0.04799 0.03494 -0.06651 -98.55428 833.93041 81.67829 0.00529 0.00000 0.00000 0.00000 + C 2.59733 4.54033 2.54130 0.06747 -0.05805 0.08003 1254.46376 -36.48310 -520.68663 0.01626 0.00000 0.00000 0.00000 + C 3.53899 1.83892 1.75417 -0.02472 -0.02950 0.01952 -347.02780 187.18890 -482.13582 0.00355 0.00000 0.00000 0.00000 + C 4.36105 2.76438 2.66332 0.03697 -0.05710 -0.02787 -785.07101 -185.02707 173.90061 0.00258 0.00000 0.00000 0.00000 + C 3.48827 0.06115 -0.02689 -0.00603 0.00102 0.02986 -229.40496 334.76652 625.62968 -0.01479 0.00000 0.00000 0.00000 + C 4.39942 0.96698 0.82659 0.00861 -0.01371 0.02780 802.49709 -1615.98038 -65.22103 -0.00452 0.00000 0.00000 0.00000 +16 +time= 922.000 (fs) Energy= -92.26361 (Hartree) Temperature= 799.243 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04603 3.49960 3.67938 0.02605 0.02211 -0.11199 -1307.34085 867.20751 100.72285 0.01769 0.00000 0.00000 0.00000 + C 0.87325 4.31351 4.41611 0.04731 0.06772 0.02287 -733.84978 -100.48804 1183.07263 0.00572 0.00000 0.00000 0.00000 + C 0.12634 1.68536 1.84173 0.00257 0.06931 -0.02873 -918.12181 52.57036 -888.82515 -0.01473 0.00000 0.00000 0.00000 + C 1.00974 2.77845 2.75095 -0.04924 -0.08602 0.02434 -1433.50025 -497.40482 -1196.23114 -0.01719 0.00000 0.00000 0.00000 + C 1.79063 -0.08756 1.71299 0.00840 0.02757 0.07805 153.49006 564.23902 -869.79837 0.00990 0.00000 0.00000 0.00000 + C 2.70675 0.81188 2.65510 -0.04275 0.04533 0.01349 880.69013 -302.68036 507.71755 -0.01617 0.00000 0.00000 0.00000 + C 1.80733 1.79474 3.61415 0.05767 -0.01715 -0.02876 272.61425 -373.90917 52.51075 0.01344 0.00000 0.00000 0.00000 + C 2.78208 2.59747 4.57888 -0.03201 0.00773 -0.09058 -386.19273 -108.11860 -196.85753 0.00886 0.00000 0.00000 0.00000 + C 1.74605 1.77087 -0.09729 -0.04484 0.03469 0.03384 1054.96335 693.13631 299.83892 -0.02599 0.00000 0.00000 0.00000 + C 2.62051 2.67902 0.90264 -0.02124 -0.04688 0.01245 1679.45441 194.25497 934.19166 0.01442 0.00000 0.00000 0.00000 + C 1.78794 3.60457 1.78420 -0.04043 0.02073 -0.06292 -297.14899 978.19526 -193.19556 0.00153 0.00000 0.00000 0.00000 + C 2.61266 4.53756 2.53940 0.04964 -0.05142 0.08787 1533.25725 -276.68012 -189.66769 0.01509 0.00000 0.00000 0.00000 + C 3.53450 1.83957 1.75015 -0.00896 -0.03709 0.02671 -449.39322 65.02968 -401.30158 0.00381 0.00000 0.00000 0.00000 + C 4.35473 2.76017 2.66391 0.04338 -0.04976 -0.02766 -632.37728 -421.30034 58.79259 0.00221 0.00000 0.00000 0.00000 + C 3.48572 0.06454 -0.01940 0.00053 -0.00916 0.02028 -254.49601 338.81012 749.20215 -0.01592 0.00000 0.00000 0.00000 + C 4.40780 0.95026 0.82708 0.00440 0.00265 0.02989 837.95147 -1672.86179 49.82791 -0.00267 0.00000 0.00000 0.00000 +16 +time= 923.000 (fs) Energy= -92.27005 (Hartree) Temperature= 871.803 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05803 3.50918 3.67576 0.04213 0.01169 -0.10249 -1199.75218 958.54806 -362.08827 0.01661 0.00000 0.00000 0.00000 + C 0.86787 4.31530 4.42889 0.04999 0.07085 0.00541 -538.37276 179.40452 1277.83488 0.00452 0.00000 0.00000 0.00000 + C 0.11726 1.68875 1.83166 0.00965 0.06679 -0.02232 -907.60057 339.03981 -1007.39353 -0.00710 0.00000 0.00000 0.00000 + C 0.99337 2.76992 2.73999 -0.04156 -0.07637 0.02721 -1637.22261 -853.15683 -1095.39125 -0.02062 0.00000 0.00000 0.00000 + C 1.79252 -0.08078 1.70752 0.00269 0.01791 0.08756 188.09869 678.14459 -546.88378 0.01074 0.00000 0.00000 0.00000 + C 2.71379 0.81073 2.66074 -0.05223 0.05098 0.00609 703.81458 -115.36555 563.70136 -0.01437 0.00000 0.00000 0.00000 + C 1.81244 1.79029 3.61349 0.04910 -0.01671 -0.03267 510.92718 -444.89154 -66.18322 0.01192 0.00000 0.00000 0.00000 + C 2.77690 2.59671 4.57317 -0.03549 0.01087 -0.08949 -518.66855 -76.24124 -571.12212 0.00807 0.00000 0.00000 0.00000 + C 1.75474 1.77924 -0.09289 -0.04343 0.02560 0.03200 869.44239 836.45914 439.96641 -0.02639 0.00000 0.00000 0.00000 + C 2.63642 2.67902 0.91250 -0.04289 -0.03736 0.00080 1591.52913 0.33087 985.86799 0.01590 0.00000 0.00000 0.00000 + C 1.78329 3.61521 1.77967 -0.03066 0.00423 -0.05305 -464.44842 1063.79662 -453.10222 -0.00190 0.00000 0.00000 0.00000 + C 2.63005 4.53267 2.54114 0.02931 -0.04227 0.09173 1738.35997 -489.38886 173.87123 0.01340 0.00000 0.00000 0.00000 + C 3.52963 1.83869 1.74725 0.00749 -0.04421 0.03373 -486.56861 -88.40445 -290.66324 0.00395 0.00000 0.00000 0.00000 + C 4.35020 2.75389 2.66336 0.04730 -0.04068 -0.02504 -453.15285 -627.10790 -55.33528 0.00201 0.00000 0.00000 0.00000 + C 3.48320 0.06755 -0.01106 0.00835 -0.02012 0.00954 -252.42101 300.84437 833.27074 -0.01648 0.00000 0.00000 0.00000 + C 4.41636 0.93364 0.82882 0.00061 0.01908 0.02992 856.03562 -1662.01162 173.65031 -0.00026 0.00000 0.00000 0.00000 +16 +time= 924.000 (fs) Energy= -92.27759 (Hartree) Temperature= 965.666 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06828 3.51925 3.66790 0.05659 -0.00067 -0.08617 -1025.66841 1006.82231 -785.55971 0.01442 0.00000 0.00000 0.00000 + C 0.86455 4.32003 4.44190 0.05044 0.07176 -0.01296 -331.77490 472.25590 1300.48916 0.00349 0.00000 0.00000 0.00000 + C 0.10858 1.69490 1.82066 0.01467 0.06141 -0.01388 -867.78038 615.12138 -1099.38118 0.00007 0.00000 0.00000 0.00000 + C 0.97527 2.75823 2.73017 -0.03237 -0.06322 0.02596 -1809.15726 -1168.98070 -982.60359 -0.02236 0.00000 0.00000 0.00000 + C 1.79451 -0.07326 1.70568 -0.00262 0.00799 0.09251 199.11098 752.11513 -184.59371 0.01070 0.00000 0.00000 0.00000 + C 2.71867 0.81168 2.66663 -0.05948 0.05513 -0.00202 487.78918 95.35809 589.16099 -0.01159 0.00000 0.00000 0.00000 + C 1.81958 1.78515 3.61148 0.03751 -0.01624 -0.03514 713.85401 -514.05528 -200.97203 0.00968 0.00000 0.00000 0.00000 + C 2.77024 2.59640 4.56376 -0.03763 0.01507 -0.08455 -665.48609 -31.36872 -940.85699 0.00622 0.00000 0.00000 0.00000 + C 1.76164 1.78866 -0.08716 -0.03967 0.01498 0.03023 689.79807 942.22844 572.53705 -0.02573 0.00000 0.00000 0.00000 + C 2.65056 2.67748 0.92240 -0.06193 -0.02428 -0.01368 1414.09465 -154.21739 989.44714 0.01653 0.00000 0.00000 0.00000 + C 1.77738 3.62602 1.77295 -0.01900 -0.01375 -0.03726 -591.32845 1081.21498 -672.16087 -0.00447 0.00000 0.00000 0.00000 + C 2.64864 4.52603 2.54667 0.00793 -0.03086 0.09063 1859.45039 -664.22365 553.40405 0.01093 0.00000 0.00000 0.00000 + C 3.52507 1.83597 1.74574 0.02315 -0.05016 0.03989 -455.68500 -271.27534 -150.90981 0.00386 0.00000 0.00000 0.00000 + C 4.34762 2.74594 2.66177 0.04921 -0.03066 -0.02044 -257.69663 -795.38665 -158.59151 0.00204 0.00000 0.00000 0.00000 + C 3.48102 0.06972 -0.00233 0.01680 -0.03099 -0.00152 -217.98484 217.58162 872.97520 -0.01613 0.00000 0.00000 0.00000 + C 4.42494 0.91780 0.83180 -0.00321 0.03482 0.02750 858.46467 -1583.19013 297.61581 0.00235 0.00000 0.00000 0.00000 +16 +time= 925.000 (fs) Energy= -92.28518 (Hartree) Temperature= 1066.854 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07620 3.52929 3.65649 0.06836 -0.01398 -0.06492 -791.78743 1003.98180 -1141.60088 0.01146 0.00000 0.00000 0.00000 + C 0.86331 4.32771 4.45437 0.04949 0.07056 -0.03097 -123.34523 768.84618 1247.12840 0.00292 0.00000 0.00000 0.00000 + C 0.10051 1.70359 1.80910 0.01690 0.05307 -0.00386 -807.23218 868.94189 -1156.52371 0.00593 0.00000 0.00000 0.00000 + C 0.95584 2.74392 2.72142 -0.02169 -0.04736 0.02181 -1943.09197 -1430.43670 -875.04704 -0.02235 0.00000 0.00000 0.00000 + C 1.79639 -0.06541 1.70766 -0.00761 -0.00125 0.09263 188.18059 785.05779 198.14310 0.00966 0.00000 0.00000 0.00000 + C 2.72109 0.81491 2.67244 -0.06397 0.05701 -0.01046 241.77487 323.20920 581.04094 -0.00818 0.00000 0.00000 0.00000 + C 1.82827 1.77933 3.60802 0.02321 -0.01538 -0.03631 868.82664 -581.26407 -346.01762 0.00696 0.00000 0.00000 0.00000 + C 2.76203 2.59670 4.55086 -0.03785 0.02002 -0.07564 -821.17877 30.85663 -1290.20159 0.00348 0.00000 0.00000 0.00000 + C 1.76690 1.79870 -0.08019 -0.03432 0.00350 0.02883 525.68929 1004.08351 697.75687 -0.02404 0.00000 0.00000 0.00000 + C 2.66214 2.67493 0.93173 -0.07700 -0.00918 -0.02938 1157.93750 -254.69375 933.13193 0.01638 0.00000 0.00000 0.00000 + C 1.77068 3.63627 1.76469 -0.00581 -0.03234 -0.01691 -669.99714 1024.27512 -826.00002 -0.00603 0.00000 0.00000 0.00000 + C 2.66756 4.51811 2.55596 -0.01310 -0.01764 0.08410 1892.13470 -791.91007 928.34562 0.00814 0.00000 0.00000 0.00000 + C 3.52147 1.83118 1.74588 0.03656 -0.05403 0.04435 -360.06049 -478.75894 14.24917 0.00335 0.00000 0.00000 0.00000 + C 4.34708 2.73672 2.65934 0.04957 -0.02051 -0.01440 -54.32836 -922.22068 -242.86617 0.00235 0.00000 0.00000 0.00000 + C 3.47953 0.07062 0.00634 0.02526 -0.04093 -0.01207 -148.61413 89.35110 866.91697 -0.01496 0.00000 0.00000 0.00000 + C 4.43339 0.90341 0.83591 -0.00751 0.04890 0.02275 845.09212 -1439.31899 411.54405 0.00493 0.00000 0.00000 0.00000 +16 +time= 926.000 (fs) Energy= -92.29211 (Hartree) Temperature= 1163.278 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08129 3.53875 3.64239 0.07652 -0.02670 -0.04109 -509.29435 946.07086 -1409.88455 0.00853 0.00000 0.00000 0.00000 + C 0.86413 4.33832 4.46556 0.04772 0.06722 -0.04717 81.16485 1060.45166 1119.20991 0.00276 0.00000 0.00000 0.00000 + C 0.09314 1.71447 1.79737 0.01594 0.04209 0.00684 -737.48198 1088.25444 -1172.34772 0.00990 0.00000 0.00000 0.00000 + C 0.93551 2.72766 2.71357 -0.00981 -0.02989 0.01572 -2032.90633 -1626.37513 -784.77696 -0.02084 0.00000 0.00000 0.00000 + C 1.79795 -0.05761 1.71347 -0.01245 -0.00899 0.08785 156.57557 779.75184 581.22432 0.00782 0.00000 0.00000 0.00000 + C 2.72086 0.82050 2.67782 -0.06478 0.05577 -0.01861 -22.82276 558.80256 537.90967 -0.00475 0.00000 0.00000 0.00000 + C 1.83791 1.77288 3.60306 0.00660 -0.01364 -0.03634 964.66570 -644.97434 -496.00697 0.00413 0.00000 0.00000 0.00000 + C 2.75225 2.59784 4.53483 -0.03568 0.02513 -0.06312 -977.79370 113.51057 -1602.83201 0.00028 0.00000 0.00000 0.00000 + C 1.77073 1.80889 -0.07202 -0.02798 -0.00824 0.02795 383.66784 1018.41687 817.07256 -0.02144 0.00000 0.00000 0.00000 + C 2.67054 2.67201 0.93985 -0.08676 0.00602 -0.04416 839.44732 -292.75786 811.77029 0.01530 0.00000 0.00000 0.00000 + C 1.76374 3.64517 1.75573 0.00809 -0.05039 0.00615 -694.15933 890.44594 -895.81142 -0.00630 0.00000 0.00000 0.00000 + C 2.68594 4.50946 2.56872 -0.03268 -0.00328 0.07231 1837.84570 -864.98003 1276.19151 0.00555 0.00000 0.00000 0.00000 + C 3.51938 1.82416 1.74786 0.04620 -0.05483 0.04603 -209.01814 -702.25772 197.72981 0.00236 0.00000 0.00000 0.00000 + C 4.34858 2.72665 2.65632 0.04876 -0.01091 -0.00727 150.51183 -1007.12375 -302.29810 0.00278 0.00000 0.00000 0.00000 + C 3.47909 0.06982 0.01451 0.03317 -0.04907 -0.02135 -44.30051 -79.97364 817.13575 -0.01323 0.00000 0.00000 0.00000 + C 4.44153 0.89104 0.84097 -0.01234 0.06028 0.01609 813.89830 -1237.26227 505.71390 0.00716 0.00000 0.00000 0.00000 +16 +time= 927.000 (fs) Energy= -92.29813 (Hartree) Temperature= 1248.568 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08322 3.54711 3.62659 0.08024 -0.03710 -0.01744 -193.05841 835.54147 -1579.73210 0.00611 0.00000 0.00000 0.00000 + C 0.86691 4.35170 4.47480 0.04541 0.06178 -0.06011 278.31200 1338.24055 924.20640 0.00293 0.00000 0.00000 0.00000 + C 0.08642 1.72710 1.78593 0.01199 0.02897 0.01696 -671.69387 1262.11615 -1144.01226 0.01225 0.00000 0.00000 0.00000 + C 0.91478 2.71016 2.70637 0.00285 -0.01179 0.00879 -2073.59486 -1750.09343 -719.74551 -0.01825 0.00000 0.00000 0.00000 + C 1.79900 -0.05019 1.72292 -0.01710 -0.01452 0.07817 104.98503 742.44777 944.48652 0.00529 0.00000 0.00000 0.00000 + C 2.71795 0.82839 2.68243 -0.06128 0.05043 -0.02552 -290.81104 789.22066 461.01811 -0.00175 0.00000 0.00000 0.00000 + C 1.84783 1.76587 3.59659 -0.01176 -0.01057 -0.03517 991.83705 -701.52995 -646.22701 0.00156 0.00000 0.00000 0.00000 + C 2.74100 2.60001 4.51619 -0.03080 0.02975 -0.04724 -1125.43975 217.25878 -1863.74474 -0.00273 0.00000 0.00000 0.00000 + C 1.77341 1.81873 -0.06269 -0.02119 -0.01953 0.02733 267.85231 984.20888 932.66888 -0.01783 0.00000 0.00000 0.00000 + C 2.67534 2.66933 0.94614 -0.09030 0.01927 -0.05572 480.59122 -268.02014 629.24108 0.01330 0.00000 0.00000 0.00000 + C 1.75713 3.65199 1.74703 0.02150 -0.06654 0.02955 -660.84954 681.95598 -870.34199 -0.00532 0.00000 0.00000 0.00000 + C 2.70297 4.50067 2.58447 -0.04979 0.01113 0.05631 1702.58269 -878.67103 1575.20832 0.00312 0.00000 0.00000 0.00000 + C 3.51920 1.81487 1.75174 0.05097 -0.05167 0.04397 -18.11793 -929.09071 388.07191 0.00095 0.00000 0.00000 0.00000 + C 4.35210 2.71612 2.65300 0.04693 -0.00244 0.00059 351.99078 -1052.39592 -332.30431 0.00299 0.00000 0.00000 0.00000 + C 3.48002 0.06699 0.02180 0.04009 -0.05463 -0.02899 92.69085 -283.02180 728.91140 -0.01112 0.00000 0.00000 0.00000 + C 4.44916 0.88116 0.84669 -0.01741 0.06801 0.00846 762.72346 -988.16726 572.29530 0.00850 0.00000 0.00000 0.00000 +16 +time= 928.000 (fs) Energy= -92.30331 (Hartree) Temperature= 1322.047 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08184 3.55393 3.61007 0.07919 -0.04377 0.00395 138.60233 682.01840 -1651.80986 0.00421 0.00000 0.00000 0.00000 + C 0.87157 4.36764 4.48156 0.04252 0.05420 -0.06876 465.95585 1593.53414 675.70556 0.00352 0.00000 0.00000 0.00000 + C 0.08020 1.74091 1.77519 0.00547 0.01448 0.02505 -622.20480 1381.75989 -1073.86921 0.01297 0.00000 0.00000 0.00000 + C 0.89416 2.69217 2.69954 0.01610 0.00609 0.00211 -2061.90001 -1798.99589 -683.38318 -0.01535 0.00000 0.00000 0.00000 + C 1.79935 -0.04337 1.73559 -0.02159 -0.01737 0.06392 34.18237 682.25308 1267.70018 0.00214 0.00000 0.00000 0.00000 + C 2.71251 0.83837 2.68598 -0.05283 0.04015 -0.03048 -544.27484 997.57836 355.50349 0.00054 0.00000 0.00000 0.00000 + C 1.85726 1.75841 3.58868 -0.03130 -0.00576 -0.03266 943.12750 -745.38560 -791.63352 -0.00030 0.00000 0.00000 0.00000 + C 2.72847 2.60341 4.49560 -0.02338 0.03332 -0.02863 -1252.88954 340.13920 -2059.02290 -0.00513 0.00000 0.00000 0.00000 + C 1.77521 1.82776 -0.05223 -0.01443 -0.02979 0.02653 180.13962 903.33546 1045.69398 -0.01362 0.00000 0.00000 0.00000 + C 2.67641 2.66744 0.95013 -0.08711 0.02914 -0.06261 107.16881 -188.50438 398.86482 0.01089 0.00000 0.00000 0.00000 + C 1.75141 3.65606 1.73955 0.03302 -0.07927 0.05089 -572.04184 406.69373 -748.14371 -0.00314 0.00000 0.00000 0.00000 + C 2.71793 4.49234 2.60255 -0.06362 0.02414 0.03791 1496.64965 -832.78921 1808.03184 0.00118 0.00000 0.00000 0.00000 + C 3.52113 1.80344 1.75744 0.05034 -0.04403 0.03775 192.51208 -1142.84852 569.86919 -0.00089 0.00000 0.00000 0.00000 + C 4.35756 2.70550 2.64970 0.04421 0.00441 0.00892 545.94060 -1062.62815 -329.85308 0.00298 0.00000 0.00000 0.00000 + C 3.48260 0.06190 0.02789 0.04553 -0.05702 -0.03494 258.37022 -509.04325 609.04988 -0.00881 0.00000 0.00000 0.00000 + C 4.45607 0.87409 0.85276 -0.02200 0.07108 0.00093 690.66199 -707.11726 607.29654 0.00882 0.00000 0.00000 0.00000 +16 +time= 929.000 (fs) Energy= -92.30770 (Hartree) Temperature= 1385.055 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07718 3.55894 3.59372 0.07308 -0.04574 0.02152 465.97618 501.03878 -1635.46203 0.00271 0.00000 0.00000 0.00000 + C 0.87799 4.38581 4.48547 0.03875 0.04454 -0.07238 641.72616 1817.61379 391.43711 0.00410 0.00000 0.00000 0.00000 + C 0.07420 1.75533 1.76549 -0.00299 -0.00045 0.02998 -599.62808 1441.64099 -970.27336 0.01254 0.00000 0.00000 0.00000 + C 0.87421 2.67443 2.69279 0.02974 0.02301 -0.00352 -1995.38429 -1773.82380 -674.64263 -0.01240 0.00000 0.00000 0.00000 + C 1.79879 -0.03726 1.75091 -0.02558 -0.01719 0.04563 -55.10313 610.44180 1532.00149 -0.00136 0.00000 0.00000 0.00000 + C 2.70488 0.85000 2.68828 -0.03943 0.02487 -0.03296 -762.72147 1163.58743 229.51660 0.00238 0.00000 0.00000 0.00000 + C 1.86540 1.75072 3.57941 -0.05108 0.00111 -0.02851 813.69505 -769.18887 -926.63396 -0.00157 0.00000 0.00000 0.00000 + C 2.71497 2.60819 4.47383 -0.01399 0.03528 -0.00835 -1349.58396 477.89759 -2177.36181 -0.00682 0.00000 0.00000 0.00000 + C 1.77642 1.83556 -0.04068 -0.00803 -0.03844 0.02486 120.44469 780.16693 1155.40292 -0.00926 0.00000 0.00000 0.00000 + C 2.67388 2.66676 0.95153 -0.07746 0.03503 -0.06398 -253.02304 -68.01956 140.04398 0.00854 0.00000 0.00000 0.00000 + C 1.74705 3.65685 1.73417 0.04123 -0.08725 0.06805 -435.54355 78.93534 -537.69894 -0.00025 0.00000 0.00000 0.00000 + C 2.73027 4.48501 2.62220 -0.07361 0.03436 0.01901 1233.55961 -732.99852 1964.81034 -0.00022 0.00000 0.00000 0.00000 + C 3.52513 1.79019 1.76470 0.04472 -0.03198 0.02757 400.62543 -1324.90799 725.98820 -0.00313 0.00000 0.00000 0.00000 + C 4.36485 2.69505 2.64677 0.04058 0.00947 0.01743 728.70472 -1044.37528 -292.93311 0.00274 0.00000 0.00000 0.00000 + C 3.48707 0.05445 0.03253 0.04914 -0.05574 -0.03917 446.59114 -744.77396 464.62252 -0.00632 0.00000 0.00000 0.00000 + C 4.46206 0.86995 0.85888 -0.02516 0.06873 -0.00528 599.66454 -413.23469 611.18268 0.00832 0.00000 0.00000 0.00000 +16 +time= 930.000 (fs) Energy= -92.31109 (Hartree) Temperature= 1436.897 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06950 3.56206 3.57826 0.06249 -0.04292 0.03475 768.14978 312.02299 -1546.47209 0.00144 0.00000 0.00000 0.00000 + C 0.88601 4.40583 4.48639 0.03368 0.03306 -0.07052 801.96151 2001.87453 92.19036 0.00432 0.00000 0.00000 0.00000 + C 0.06808 1.76973 1.75703 -0.01258 -0.01478 0.03105 -611.95041 1439.88363 -846.29335 0.01202 0.00000 0.00000 0.00000 + C 0.85548 2.65765 2.68590 0.04368 0.03824 -0.00760 -1872.41789 -1678.58411 -689.16303 -0.00945 0.00000 0.00000 0.00000 + C 1.79719 -0.03187 1.76812 -0.02841 -0.01412 0.02422 -160.83348 539.45228 1720.69670 -0.00483 0.00000 0.00000 0.00000 + C 2.69562 0.86267 2.68921 -0.02182 0.00505 -0.03296 -925.71391 1266.51975 93.26581 0.00430 0.00000 0.00000 0.00000 + C 1.87142 1.74308 3.56897 -0.07009 0.00994 -0.02242 602.53290 -764.48918 -1044.49728 -0.00270 0.00000 0.00000 0.00000 + C 2.70090 2.61443 4.45171 -0.00374 0.03528 0.01217 -1407.41880 623.86425 -2211.86222 -0.00764 0.00000 0.00000 0.00000 + C 1.77729 1.84178 -0.02810 -0.00230 -0.04492 0.02161 87.25944 621.31403 1258.22304 -0.00516 0.00000 0.00000 0.00000 + C 2.66815 2.66753 0.95028 -0.06208 0.03708 -0.06014 -573.25192 76.93021 -124.43927 0.00643 0.00000 0.00000 0.00000 + C 1.74440 3.65403 1.73161 0.04508 -0.08941 0.07949 -265.03679 -281.69392 -256.31062 0.00282 0.00000 0.00000 0.00000 + C 2.73956 4.47910 2.64263 -0.07932 0.04068 0.00118 929.23113 -590.82586 2043.44224 -0.00135 0.00000 0.00000 0.00000 + C 3.53099 1.77562 1.77310 0.03505 -0.01638 0.01436 585.54451 -1457.02660 839.99072 -0.00562 0.00000 0.00000 0.00000 + C 4.37381 2.68500 2.64456 0.03593 0.01256 0.02585 896.48840 -1005.12318 -220.83933 0.00227 0.00000 0.00000 0.00000 + C 3.49356 0.04470 0.03556 0.05057 -0.05058 -0.04195 649.80171 -975.13083 302.68948 -0.00395 0.00000 0.00000 0.00000 + C 4.46702 0.86866 0.86477 -0.02599 0.06074 -0.00925 495.65382 -128.98799 589.37885 0.00712 0.00000 0.00000 0.00000 +16 +time= 931.000 (fs) Energy= -92.31301 (Hartree) Temperature= 1472.747 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05923 3.56340 3.56423 0.04839 -0.03599 0.04391 1026.49392 134.69308 -1402.73803 0.00016 0.00000 0.00000 0.00000 + C 0.89542 4.42722 4.48440 0.02672 0.01995 -0.06328 941.15447 2138.67249 -199.32735 0.00410 0.00000 0.00000 0.00000 + C 0.06144 1.78352 1.74985 -0.02262 -0.02763 0.02832 -664.00523 1378.88816 -717.85212 0.01197 0.00000 0.00000 0.00000 + C 0.83856 2.64244 2.67869 0.05727 0.05094 -0.00997 -1691.84919 -1520.36489 -720.54896 -0.00718 0.00000 0.00000 0.00000 + C 1.79440 -0.02706 1.78633 -0.02955 -0.00859 0.00105 -278.34479 481.20264 1820.87433 -0.00784 0.00000 0.00000 0.00000 + C 2.68546 0.87554 2.68878 -0.00148 -0.01756 -0.03083 -1015.95396 1287.52574 -42.97635 0.00667 0.00000 0.00000 0.00000 + C 1.87455 1.73585 3.55759 -0.08713 0.02038 -0.01440 312.71051 -723.25266 -1137.16104 -0.00368 0.00000 0.00000 0.00000 + C 2.68667 2.62213 4.43010 0.00615 0.03301 0.03146 -1422.92150 769.83994 -2161.50440 -0.00753 0.00000 0.00000 0.00000 + C 1.77807 1.84613 -0.01462 0.00258 -0.04873 0.01624 77.69542 435.73732 1347.60437 -0.00165 0.00000 0.00000 0.00000 + C 2.65985 2.66983 0.94655 -0.04245 0.03583 -0.05193 -829.97253 230.36164 -373.05713 0.00492 0.00000 0.00000 0.00000 + C 1.74362 3.64752 1.73233 0.04416 -0.08537 0.08470 -78.71411 -651.23385 72.37667 0.00586 0.00000 0.00000 0.00000 + C 2.74557 4.47488 2.66312 -0.08054 0.04243 -0.01443 601.25283 -422.50302 2048.36811 -0.00288 0.00000 0.00000 0.00000 + C 3.53829 1.76038 1.78209 0.02288 0.00156 -0.00040 730.43641 -1524.63694 899.40243 -0.00821 0.00000 0.00000 0.00000 + C 4.38427 2.67547 2.64342 0.03027 0.01364 0.03372 1045.01140 -953.08523 -113.90277 0.00165 0.00000 0.00000 0.00000 + C 3.50215 0.03286 0.03685 0.04952 -0.04156 -0.04340 858.83077 -1184.10924 129.27198 -0.00170 0.00000 0.00000 0.00000 + C 4.47090 0.86989 0.87028 -0.02400 0.04751 -0.01054 388.17558 122.26482 551.17028 0.00534 0.00000 0.00000 0.00000 +16 +time= 932.000 (fs) Energy= -92.31295 (Hartree) Temperature= 1485.649 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04697 3.56326 3.55202 0.03227 -0.02625 0.04943 1226.52130 -14.06339 -1221.25695 -0.00132 0.00000 0.00000 0.00000 + C 0.90593 4.44943 4.47979 0.01757 0.00565 -0.05130 1051.58774 2221.19901 -461.02602 0.00370 0.00000 0.00000 0.00000 + C 0.05387 1.79616 1.74384 -0.03220 -0.03818 0.02256 -757.57155 1264.70048 -600.80995 0.01249 0.00000 0.00000 0.00000 + C 0.82401 2.62935 2.67108 0.06957 0.06035 -0.01087 -1455.11433 -1309.69211 -761.82365 -0.00558 0.00000 0.00000 0.00000 + C 1.79040 -0.02260 1.80458 -0.02835 -0.00140 -0.02233 -400.57922 445.72676 1825.16614 -0.01008 0.00000 0.00000 0.00000 + C 2.67524 0.88769 2.68708 0.01938 -0.04066 -0.02721 -1022.12057 1214.96391 -170.51051 0.00950 0.00000 0.00000 0.00000 + C 1.87408 1.72946 3.54563 -0.10069 0.03157 -0.00479 -47.56595 -638.94513 -1196.77182 -0.00472 0.00000 0.00000 0.00000 + C 2.67269 2.63119 4.40978 0.01458 0.02845 0.04822 -1397.52204 906.38315 -2031.47399 -0.00654 0.00000 0.00000 0.00000 + C 1.77895 1.84848 -0.00047 0.00673 -0.04961 0.00831 88.31770 234.29345 1414.69155 0.00093 0.00000 0.00000 0.00000 + C 2.64980 2.67362 0.94067 -0.02006 0.03215 -0.04045 -1005.52037 378.55534 -587.81458 0.00436 0.00000 0.00000 0.00000 + C 1.74465 3.63748 1.73655 0.03889 -0.07541 0.08382 103.81184 -1004.17764 422.51394 0.00834 0.00000 0.00000 0.00000 + C 2.74826 4.47241 2.68300 -0.07746 0.03957 -0.02740 268.19701 -247.01359 1988.63449 -0.00500 0.00000 0.00000 0.00000 + C 3.54654 1.74520 1.79107 0.00979 0.02026 -0.01515 825.00533 -1518.12782 897.68207 -0.01061 0.00000 0.00000 0.00000 + C 4.39597 2.66651 2.64368 0.02361 0.01283 0.04051 1170.11239 -896.63201 25.47769 0.00101 0.00000 0.00000 0.00000 + C 3.51279 0.01930 0.03635 0.04587 -0.02904 -0.04344 1063.53783 -1355.91472 -50.22192 0.00034 0.00000 0.00000 0.00000 + C 4.47379 0.87307 0.87536 -0.01934 0.03011 -0.00945 288.90289 318.74433 507.54352 0.00316 0.00000 0.00000 0.00000 +16 +time= 933.000 (fs) Energy= -92.31076 (Hartree) Temperature= 1470.759 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03337 3.56204 3.54185 0.01579 -0.01514 0.05178 1359.92526 -122.70255 -1016.99984 -0.00326 0.00000 0.00000 0.00000 + C 0.91717 4.47187 4.47306 0.00580 -0.00969 -0.03549 1124.20529 2244.44547 -673.24322 0.00301 0.00000 0.00000 0.00000 + C 0.04496 1.80723 1.73877 -0.04037 -0.04584 0.01501 -890.73337 1106.74773 -507.64520 0.01391 0.00000 0.00000 0.00000 + C 0.81234 2.61874 2.66301 0.07959 0.06612 -0.01064 -1167.52562 -1060.25728 -806.88194 -0.00442 0.00000 0.00000 0.00000 + C 1.78522 -0.01820 1.82191 -0.02458 0.00631 -0.04446 -517.84079 439.85327 1732.73856 -0.01137 0.00000 0.00000 0.00000 + C 2.66582 0.89816 2.68425 0.03839 -0.06143 -0.02245 -942.01806 1046.75105 -283.12795 0.01258 0.00000 0.00000 0.00000 + C 1.86944 1.72437 3.53346 -0.10928 0.04214 0.00550 -463.92395 -508.53585 -1216.69104 -0.00583 0.00000 0.00000 0.00000 + C 2.65932 2.64143 4.39146 0.02088 0.02176 0.06139 -1337.29380 1023.92840 -1832.21076 -0.00548 0.00000 0.00000 0.00000 + C 1.78011 1.84877 0.01402 0.01031 -0.04728 -0.00226 116.11512 29.05571 1448.92298 0.00291 0.00000 0.00000 0.00000 + C 2.63891 2.67873 0.93312 0.00342 0.02673 -0.02684 -1088.51392 511.36783 -755.19683 0.00457 0.00000 0.00000 0.00000 + C 1.74730 3.62432 1.74424 0.03034 -0.06058 0.07774 264.55753 -1316.06967 768.93020 0.00990 0.00000 0.00000 0.00000 + C 2.74773 4.47157 2.70175 -0.07044 0.03265 -0.03757 -52.08097 -83.51670 1875.22475 -0.00788 0.00000 0.00000 0.00000 + C 3.55520 1.73085 1.79942 -0.00294 0.03798 -0.02844 865.43066 -1434.46696 834.93315 -0.01240 0.00000 0.00000 0.00000 + C 4.40864 2.65807 2.64560 0.01619 0.01051 0.04540 1267.67655 -843.67657 192.83406 0.00054 0.00000 0.00000 0.00000 + C 3.52532 0.00454 0.03405 0.03955 -0.01374 -0.04170 1253.13598 -1476.06782 -229.94341 0.00221 0.00000 0.00000 0.00000 + C 4.47588 0.87750 0.88004 -0.01289 0.01032 -0.00663 208.88409 443.14393 468.35651 0.00100 0.00000 0.00000 0.00000 +16 +time= 934.000 (fs) Energy= -92.30676 (Hartree) Temperature= 1429.011 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01912 3.56018 3.53382 0.00054 -0.00395 0.05142 1425.28259 -185.50052 -803.01370 -0.00553 0.00000 0.00000 0.00000 + C 0.92866 4.49392 4.46486 -0.00853 -0.02572 -0.01689 1148.22670 2204.17857 -820.08121 0.00175 0.00000 0.00000 0.00000 + C 0.03438 1.81640 1.73431 -0.04617 -0.05021 0.00723 -1057.59041 916.99191 -445.65801 0.01596 0.00000 0.00000 0.00000 + C 0.80395 2.61087 2.65450 0.08626 0.06811 -0.00939 -838.38593 -787.07776 -850.95557 -0.00329 0.00000 0.00000 0.00000 + C 1.77902 -0.01354 1.83739 -0.01836 0.01346 -0.06407 -619.39874 465.72405 1548.81987 -0.01149 0.00000 0.00000 0.00000 + C 2.65799 0.90609 2.68049 0.05323 -0.07726 -0.01652 -783.22542 792.55960 -376.03927 0.01569 0.00000 0.00000 0.00000 + C 1.86028 1.72103 3.52152 -0.11132 0.05068 0.01518 -915.67887 -334.53320 -1194.03024 -0.00679 0.00000 0.00000 0.00000 + C 2.64681 2.65257 4.37568 0.02470 0.01360 0.07037 -1250.90569 1113.67332 -1578.46483 -0.00499 0.00000 0.00000 0.00000 + C 1.78170 1.84710 0.02841 0.01377 -0.04164 -0.01500 158.78276 -166.62150 1439.50162 0.00487 0.00000 0.00000 0.00000 + C 2.62817 2.68495 0.92446 0.02642 0.02016 -0.01215 -1074.33386 621.68698 -866.25033 0.00516 0.00000 0.00000 0.00000 + C 1.75120 3.60865 1.75515 0.02003 -0.04235 0.06765 390.04630 -1566.76591 1090.26258 0.01026 0.00000 0.00000 0.00000 + C 2.74430 4.47209 2.71895 -0.06002 0.02258 -0.04514 -343.25261 51.26257 1719.81191 -0.01122 0.00000 0.00000 0.00000 + C 3.56373 1.71808 1.80659 -0.01423 0.05339 -0.03917 853.34444 -1277.63293 717.26123 -0.01328 0.00000 0.00000 0.00000 + C 4.42199 2.65006 2.64941 0.00829 0.00702 0.04772 1334.69322 -800.45445 380.46894 0.00010 0.00000 0.00000 0.00000 + C 3.53949 -0.01079 0.03003 0.03090 0.00306 -0.03786 1416.73187 -1533.10806 -402.46520 0.00362 0.00000 0.00000 0.00000 + C 4.47744 0.88236 0.88445 -0.00578 -0.00987 -0.00319 155.66367 485.61733 440.83221 -0.00082 0.00000 0.00000 0.00000 +16 +time= 935.000 (fs) Energy= -92.30175 (Hartree) Temperature= 1368.111 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00484 3.55816 3.52791 -0.01236 0.00622 0.04865 1427.57345 -202.09888 -590.45543 -0.00786 0.00000 0.00000 0.00000 + C 0.93979 4.51489 4.45596 -0.02522 -0.04210 0.00316 1113.03494 2097.57449 -889.94281 0.00004 0.00000 0.00000 0.00000 + C 0.02190 1.82349 1.73015 -0.04865 -0.05110 0.00055 -1248.39985 709.10676 -415.80995 0.01815 0.00000 0.00000 0.00000 + C 0.79914 2.60581 2.64560 0.08846 0.06645 -0.00726 -481.68717 -505.76470 -889.83632 -0.00209 0.00000 0.00000 0.00000 + C 1.77207 -0.00833 1.85023 -0.01033 0.01911 -0.07996 -695.23733 521.08641 1283.86056 -0.01043 0.00000 0.00000 0.00000 + C 2.65236 0.91081 2.67604 0.06225 -0.08621 -0.00943 -563.08078 472.86475 -444.40612 0.01837 0.00000 0.00000 0.00000 + C 1.84652 1.71977 3.51021 -0.10585 0.05564 0.02302 -1375.87915 -125.25190 -1131.32798 -0.00757 0.00000 0.00000 0.00000 + C 2.63532 2.66426 4.36280 0.02599 0.00504 0.07490 -1148.72386 1169.64326 -1287.55656 -0.00513 0.00000 0.00000 0.00000 + C 1.78386 1.84371 0.04219 0.01747 -0.03294 -0.02893 215.78538 -339.05866 1377.42386 0.00714 0.00000 0.00000 0.00000 + C 2.61852 2.69200 0.91529 0.04748 0.01278 0.00274 -965.01243 704.76720 -916.54060 0.00568 0.00000 0.00000 0.00000 + C 1.75593 3.59123 1.76885 0.00947 -0.02242 0.05484 472.92224 -1742.14445 1369.93753 0.00947 0.00000 0.00000 0.00000 + C 2.73839 4.47353 2.73428 -0.04710 0.01053 -0.05058 -591.31662 144.33653 1533.13147 -0.01460 0.00000 0.00000 0.00000 + C 3.57168 1.70750 1.81214 -0.02329 0.06541 -0.04674 794.60272 -1057.18099 555.24844 -0.01307 0.00000 0.00000 0.00000 + C 4.43568 2.64235 2.65519 0.00056 0.00301 0.04680 1369.03445 -771.69789 577.71768 -0.00071 0.00000 0.00000 0.00000 + C 3.55493 -0.02600 0.02444 0.02040 0.01984 -0.03163 1544.55186 -1520.71273 -559.03103 0.00448 0.00000 0.00000 0.00000 + C 4.47876 0.88681 0.88872 0.00062 -0.02844 0.00007 131.83213 444.53080 427.58725 -0.00186 0.00000 0.00000 0.00000 +16 +time= 936.000 (fs) Energy= -92.29665 (Hartree) Temperature= 1300.090 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00893 3.55640 3.52402 -0.02222 0.01482 0.04374 1376.47619 -176.59496 -389.37482 -0.01036 0.00000 0.00000 0.00000 + C 0.94987 4.53412 4.44719 -0.04331 -0.05830 0.02307 1008.79686 1923.28905 -876.91534 -0.00148 0.00000 0.00000 0.00000 + C 0.00740 1.82847 1.72602 -0.04743 -0.04864 -0.00410 -1449.50361 497.62887 -413.60197 0.01992 0.00000 0.00000 0.00000 + C 0.79798 2.60350 2.63640 0.08513 0.06148 -0.00410 -115.91996 -231.23452 -919.89076 -0.00079 0.00000 0.00000 0.00000 + C 1.76469 -0.00233 1.85976 -0.00136 0.02236 -0.09133 -737.91254 599.89074 953.21640 -0.00886 0.00000 0.00000 0.00000 + C 2.64930 0.91198 2.67121 0.06474 -0.08734 -0.00133 -305.67389 116.20914 -483.44329 0.02038 0.00000 0.00000 0.00000 + C 1.82839 1.72082 3.49984 -0.09258 0.05614 0.02843 -1813.49966 104.58750 -1036.20572 -0.00827 0.00000 0.00000 0.00000 + C 2.62491 2.67617 4.35302 0.02508 -0.00310 0.07521 -1041.24081 1190.26551 -977.93160 -0.00588 0.00000 0.00000 0.00000 + C 1.78674 1.83896 0.05476 0.02163 -0.02179 -0.04260 288.04664 -475.44655 1257.76932 0.00972 0.00000 0.00000 0.00000 + C 2.61083 2.69957 0.90624 0.06539 0.00501 0.01706 -768.66447 757.40401 -905.26922 0.00596 0.00000 0.00000 0.00000 + C 1.76105 3.57288 1.78481 0.00008 -0.00228 0.04031 512.10974 -1835.06852 1596.62171 0.00784 0.00000 0.00000 0.00000 + C 2.73053 4.47541 2.74752 -0.03258 -0.00227 -0.05447 -786.02474 187.65229 1323.95041 -0.01756 0.00000 0.00000 0.00000 + C 3.57866 1.69963 1.81576 -0.02982 0.07353 -0.05099 698.33125 -786.93849 361.96370 -0.01204 0.00000 0.00000 0.00000 + C 4.44939 2.63475 2.66290 -0.00647 -0.00085 0.04207 1371.35867 -759.46951 771.15930 -0.00159 0.00000 0.00000 0.00000 + C 3.57122 -0.04039 0.01754 0.00864 0.03518 -0.02292 1628.90123 -1438.88987 -689.87358 0.00486 0.00000 0.00000 0.00000 + C 4.48010 0.89007 0.89300 0.00529 -0.04372 0.00247 134.41910 326.71530 427.82544 -0.00186 0.00000 0.00000 0.00000 +16 +time= 937.000 (fs) Energy= -92.29218 (Hartree) Temperature= 1236.326 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02177 3.55524 3.52193 -0.02909 0.02148 0.03716 1284.54154 -115.40601 -208.64649 -0.01277 0.00000 0.00000 0.00000 + C 0.95817 4.55095 4.43937 -0.06149 -0.07354 0.04101 829.66933 1682.18295 -781.66773 -0.00278 0.00000 0.00000 0.00000 + C -0.00905 1.83143 1.72171 -0.04243 -0.04331 -0.00629 -1645.65037 296.47947 -430.70324 0.02069 0.00000 0.00000 0.00000 + C 0.80034 2.60373 2.62703 0.07570 0.05374 0.00030 236.01400 22.90839 -936.96390 0.00083 0.00000 0.00000 0.00000 + C 1.75726 0.00459 1.86552 0.00765 0.02259 -0.09758 -743.60840 692.28219 575.46026 -0.00720 0.00000 0.00000 0.00000 + C 2.64892 0.90953 2.66632 0.06117 -0.08089 0.00704 -38.04392 -244.94830 -489.07368 0.02178 0.00000 0.00000 0.00000 + C 1.80642 1.72419 3.49066 -0.07223 0.05209 0.03155 -2196.32070 336.63275 -918.78911 -0.00913 0.00000 0.00000 0.00000 + C 2.61554 2.68794 4.34635 0.02270 -0.01035 0.07176 -937.59348 1177.39964 -667.10909 -0.00698 0.00000 0.00000 0.00000 + C 1.79051 1.83330 0.06558 0.02588 -0.00938 -0.05437 377.42707 -565.59153 1081.48875 0.01241 0.00000 0.00000 0.00000 + C 2.60585 2.70735 0.89789 0.07940 -0.00284 0.03007 -498.35989 778.05725 -834.88283 0.00611 0.00000 0.00000 0.00000 + C 1.76617 3.55443 1.80244 -0.00703 0.01708 0.02448 512.36855 -1844.54650 1763.14165 0.00567 0.00000 0.00000 0.00000 + C 2.72132 4.47719 2.75851 -0.01750 -0.01464 -0.05739 -920.79214 178.20103 1098.62438 -0.01988 0.00000 0.00000 0.00000 + C 3.58441 1.69480 1.81727 -0.03377 0.07737 -0.05220 574.99020 -483.00579 150.99833 -0.01063 0.00000 0.00000 0.00000 + C 4.46284 2.62712 2.67235 -0.01233 -0.00365 0.03324 1344.55465 -763.03785 944.97511 -0.00236 0.00000 0.00000 0.00000 + C 3.58787 -0.05332 0.00969 -0.00382 0.04808 -0.01176 1664.55630 -1293.48264 -784.76434 0.00514 0.00000 0.00000 0.00000 + C 4.48166 0.89153 0.89738 0.00758 -0.05444 0.00367 156.24726 145.87495 437.91191 -0.00090 0.00000 0.00000 0.00000 +16 +time= 938.000 (fs) Energy= -92.28863 (Hartree) Temperature= 1183.392 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03341 3.55498 3.52138 -0.03327 0.02620 0.02942 1164.18130 -26.45491 -55.17724 -0.01466 0.00000 0.00000 0.00000 + C 0.96392 4.56473 4.43325 -0.07775 -0.08633 0.05516 575.31527 1378.29988 -612.28049 -0.00399 0.00000 0.00000 0.00000 + C -0.02726 1.83261 1.71714 -0.03421 -0.03595 -0.00603 -1821.17755 117.57793 -456.88037 0.01987 0.00000 0.00000 0.00000 + C 0.80583 2.60618 2.61767 0.06015 0.04406 0.00616 548.89499 245.25907 -935.88581 0.00300 0.00000 0.00000 0.00000 + C 1.75014 0.01245 1.86724 0.01612 0.01938 -0.09849 -712.06316 785.82344 171.81034 -0.00574 0.00000 0.00000 0.00000 + C 2.65107 0.90373 2.66172 0.05266 -0.06792 0.01459 214.76616 -579.22009 -460.14318 0.02279 0.00000 0.00000 0.00000 + C 1.78147 1.72971 3.48277 -0.04640 0.04401 0.03322 -2495.04808 552.16280 -788.52596 -0.01021 0.00000 0.00000 0.00000 + C 2.60710 2.69929 4.34265 0.01949 -0.01633 0.06512 -843.85177 1134.74987 -370.61201 -0.00800 0.00000 0.00000 0.00000 + C 1.79536 1.82726 0.07414 0.02943 0.00271 -0.06240 484.33886 -604.19975 856.49824 0.01498 0.00000 0.00000 0.00000 + C 2.60415 2.71502 0.89079 0.08918 -0.01051 0.04115 -170.17709 766.46432 -710.75305 0.00579 0.00000 0.00000 0.00000 + C 1.77101 3.53669 1.82109 -0.01107 0.03498 0.00754 483.21649 -1773.77934 1864.17464 0.00349 0.00000 0.00000 0.00000 + C 2.71139 4.47837 2.76712 -0.00279 -0.02543 -0.05962 -993.25649 117.83595 861.16894 -0.02134 0.00000 0.00000 0.00000 + C 3.58876 1.69317 1.81662 -0.03517 0.07694 -0.05055 435.26688 -162.97562 -64.99597 -0.00896 0.00000 0.00000 0.00000 + C 4.47577 2.61934 2.68317 -0.01691 -0.00459 0.02047 1293.45398 -777.96379 1082.24153 -0.00310 0.00000 0.00000 0.00000 + C 3.60435 -0.06427 0.00135 -0.01641 0.05786 0.00135 1648.67460 -1094.53689 -833.55844 0.00555 0.00000 0.00000 0.00000 + C 4.48354 0.89074 0.90191 0.00732 -0.06005 0.00360 187.46560 -79.04286 452.91884 0.00053 0.00000 0.00000 0.00000 +16 +time= 939.000 (fs) Energy= -92.28592 (Hartree) Temperature= 1142.574 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04368 3.55580 3.52204 -0.03518 0.02904 0.02120 1026.54438 82.11700 66.28269 -0.01578 0.00000 0.00000 0.00000 + C 0.96646 4.57494 4.42941 -0.08995 -0.09501 0.06371 253.78003 1021.60841 -384.40537 -0.00517 0.00000 0.00000 0.00000 + C -0.04689 1.83230 1.71232 -0.02362 -0.02755 -0.00378 -1962.73348 -30.79403 -481.98806 0.01732 0.00000 0.00000 0.00000 + C 0.81380 2.61046 2.60857 0.03923 0.03323 0.01331 797.49083 427.67896 -910.59825 0.00558 0.00000 0.00000 0.00000 + C 1.74368 0.02111 1.86488 0.02357 0.01282 -0.09422 -645.51151 866.21051 -235.58155 -0.00469 0.00000 0.00000 0.00000 + C 2.65539 0.89514 2.65772 0.04091 -0.05015 0.02009 432.37493 -859.80004 -399.99487 0.02332 0.00000 0.00000 0.00000 + C 1.75460 1.73705 3.47626 -0.01722 0.03263 0.03471 -2686.99295 734.36890 -651.35532 -0.01101 0.00000 0.00000 0.00000 + C 2.59946 2.70996 4.34163 0.01591 -0.02083 0.05613 -763.38030 1067.48385 -101.53649 -0.00865 0.00000 0.00000 0.00000 + C 1.80141 1.82133 0.08013 0.03107 0.01258 -0.06515 605.92989 -592.75354 598.32543 0.01702 0.00000 0.00000 0.00000 + C 2.60613 2.72225 0.88538 0.09475 -0.01781 0.04999 198.43539 723.27452 -540.79089 0.00471 0.00000 0.00000 0.00000 + C 1.77538 3.52040 1.84004 -0.01158 0.05084 -0.01021 437.36130 -1628.91249 1895.17230 0.00178 0.00000 0.00000 0.00000 + C 2.70134 4.47850 2.77327 0.01079 -0.03379 -0.06121 -1004.86863 12.94986 614.48284 -0.02150 0.00000 0.00000 0.00000 + C 3.59166 1.69473 1.81388 -0.03418 0.07223 -0.04642 289.75946 155.37169 -274.17895 -0.00707 0.00000 0.00000 0.00000 + C 4.48801 2.61138 2.69484 -0.02037 -0.00306 0.00448 1223.43479 -796.70189 1166.69704 -0.00371 0.00000 0.00000 0.00000 + C 3.62016 -0.07282 -0.00693 -0.02865 0.06418 0.01555 1580.74905 -855.05157 -828.14621 0.00598 0.00000 0.00000 0.00000 + C 4.48571 0.88747 0.90659 0.00466 -0.06034 0.00230 217.62680 -327.05013 467.61565 0.00187 0.00000 0.00000 0.00000 +16 +time= 940.000 (fs) Energy= -92.28376 (Hartree) Temperature= 1111.128 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05249 3.55782 3.52358 -0.03526 0.02995 0.01327 881.06678 202.43454 153.79794 -0.01628 0.00000 0.00000 0.00000 + C 0.96528 4.58124 4.42819 -0.09630 -0.09829 0.06566 -118.16688 629.05028 -121.10723 -0.00631 0.00000 0.00000 0.00000 + C -0.06750 1.83086 1.70734 -0.01172 -0.01933 -0.00010 -2060.41287 -144.44403 -497.72839 0.01343 0.00000 0.00000 0.00000 + C 0.82340 2.61611 2.60001 0.01454 0.02215 0.02149 959.67092 565.33573 -855.68193 0.00828 0.00000 0.00000 0.00000 + C 1.73820 0.03031 1.85863 0.02979 0.00354 -0.08510 -548.09184 919.48233 -625.26015 -0.00401 0.00000 0.00000 0.00000 + C 2.66141 0.88447 2.65454 0.02740 -0.02932 0.02269 601.48510 -1066.90809 -317.07915 0.02368 0.00000 0.00000 0.00000 + C 1.72702 1.74575 3.47118 0.01304 0.01891 0.03691 -2758.23654 869.51849 -507.95683 -0.01122 0.00000 0.00000 0.00000 + C 2.59249 2.71978 4.34293 0.01225 -0.02375 0.04527 -697.65107 981.63662 130.42564 -0.00881 0.00000 0.00000 0.00000 + C 1.80876 1.81593 0.08341 0.02979 0.01886 -0.06180 734.36778 -540.49597 328.81776 0.01813 0.00000 0.00000 0.00000 + C 2.61203 2.72875 0.88203 0.09619 -0.02466 0.05631 590.13786 649.88621 -334.25041 0.00317 0.00000 0.00000 0.00000 + C 1.77927 3.50622 1.85856 -0.00853 0.06427 -0.02830 389.43373 -1418.44473 1852.84133 0.00064 0.00000 0.00000 0.00000 + C 2.69174 4.47723 2.77688 0.02250 -0.03909 -0.06195 -960.27424 -126.52061 361.29155 -0.02063 0.00000 0.00000 0.00000 + C 3.59314 1.69927 1.80922 -0.03107 0.06358 -0.03998 148.39329 454.26802 -466.23282 -0.00527 0.00000 0.00000 0.00000 + C 4.49940 2.60329 2.70669 -0.02293 0.00123 -0.01349 1139.16128 -809.09290 1185.10122 -0.00398 0.00000 0.00000 0.00000 + C 3.63478 -0.07871 -0.01457 -0.03982 0.06678 0.02954 1462.26776 -589.44852 -763.97533 0.00637 0.00000 0.00000 0.00000 + C 4.48808 0.88171 0.91136 0.00014 -0.05562 -0.00009 236.84894 -576.25737 476.99680 0.00281 0.00000 0.00000 0.00000 +16 +time= 941.000 (fs) Energy= -92.28175 (Hartree) Temperature= 1084.295 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05984 3.56109 3.52567 -0.03398 0.02900 0.00639 735.29287 326.44583 208.57189 -0.01611 0.00000 0.00000 0.00000 + C 0.96012 4.58346 4.42970 -0.09589 -0.09544 0.06097 -516.33858 222.88387 150.29872 -0.00722 0.00000 0.00000 0.00000 + C -0.08858 1.82862 1.70236 0.00057 -0.01220 0.00458 -2108.89024 -224.15145 -498.22576 0.00864 0.00000 0.00000 0.00000 + C 0.83360 2.62269 2.59234 -0.01172 0.01166 0.03001 1019.77352 657.12179 -766.90726 0.01099 0.00000 0.00000 0.00000 + C 1.73395 0.03965 1.84886 0.03474 -0.00777 -0.07185 -424.92773 934.33250 -977.20052 -0.00358 0.00000 0.00000 0.00000 + C 2.66856 0.87259 2.65231 0.01323 -0.00703 0.02200 714.76868 -1187.92440 -223.35114 0.02378 0.00000 0.00000 0.00000 + C 1.69998 1.75522 3.46762 0.04195 0.00392 0.04016 -2704.32993 947.89811 -355.42230 -0.01075 0.00000 0.00000 0.00000 + C 2.58602 2.72862 4.34611 0.00875 -0.02521 0.03319 -647.02341 883.65683 317.52195 -0.00836 0.00000 0.00000 0.00000 + C 1.81733 1.81130 0.08415 0.02514 0.02093 -0.05249 857.52839 -462.32962 73.23808 0.01813 0.00000 0.00000 0.00000 + C 2.62191 2.73423 0.88102 0.09379 -0.03068 0.05982 987.83198 548.14664 -101.50336 0.00128 0.00000 0.00000 0.00000 + C 1.78282 3.49469 1.87592 -0.00253 0.07479 -0.04609 354.16886 -1152.52757 1735.73623 0.00012 0.00000 0.00000 0.00000 + C 2.68307 4.47435 2.77793 0.03198 -0.04102 -0.06151 -867.23146 -287.93267 105.05818 -0.01905 0.00000 0.00000 0.00000 + C 3.59334 1.70644 1.80290 -0.02609 0.05139 -0.03146 19.94618 717.36419 -631.62395 -0.00370 0.00000 0.00000 0.00000 + C 4.50984 2.59525 2.71798 -0.02509 0.00812 -0.03200 1044.34867 -803.81807 1129.22017 -0.00386 0.00000 0.00000 0.00000 + C 3.64776 -0.08185 -0.02099 -0.04926 0.06565 0.04200 1297.64848 -313.15430 -641.94013 0.00653 0.00000 0.00000 0.00000 + C 4.49046 0.87365 0.91612 -0.00566 -0.04641 -0.00326 237.43373 -806.01168 476.52920 0.00317 0.00000 0.00000 0.00000 +16 +time= 942.000 (fs) Energy= -92.27958 (Hartree) Temperature= 1057.193 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06579 3.56555 3.52801 -0.03167 0.02614 0.00106 594.83308 446.41173 234.85661 -0.01511 0.00000 0.00000 0.00000 + C 0.95099 4.58175 4.43372 -0.08889 -0.08681 0.05055 -912.77974 -171.62408 402.26286 -0.00761 0.00000 0.00000 0.00000 + C -0.10965 1.82587 1.69757 0.01234 -0.00673 0.00991 -2106.52906 -274.51831 -479.40431 0.00300 0.00000 0.00000 0.00000 + C 0.84331 2.62974 2.58591 -0.03687 0.00251 0.03793 971.33421 705.41370 -642.93466 0.01336 0.00000 0.00000 0.00000 + C 1.73114 0.04867 1.83611 0.03838 -0.01998 -0.05521 -281.28045 902.28360 -1274.38377 -0.00323 0.00000 0.00000 0.00000 + C 2.67625 0.86042 2.65099 -0.00084 0.01531 0.01832 769.47104 -1216.90033 -132.49682 0.02325 0.00000 0.00000 0.00000 + C 1.67467 1.76487 3.46573 0.06767 -0.01135 0.04410 -2530.86213 964.17076 -189.50730 -0.00946 0.00000 0.00000 0.00000 + C 2.57991 2.73641 4.35066 0.00556 -0.02557 0.02043 -610.84437 779.50050 454.62770 -0.00718 0.00000 0.00000 0.00000 + C 1.82695 1.80754 0.08271 0.01756 0.01917 -0.03864 961.50144 -375.72025 -143.89515 0.01703 0.00000 0.00000 0.00000 + C 2.63567 2.73844 0.88248 0.08774 -0.03550 0.06015 1375.62530 421.37716 145.68735 -0.00103 0.00000 0.00000 0.00000 + C 1.78625 3.48626 1.89137 0.00517 0.08180 -0.06269 343.74038 -843.23095 1545.05676 0.00012 0.00000 0.00000 0.00000 + C 2.67572 4.46978 2.77644 0.03897 -0.03961 -0.05950 -734.98251 -457.46300 -149.36364 -0.01683 0.00000 0.00000 0.00000 + C 3.59246 1.71574 1.79528 -0.01952 0.03634 -0.02111 -87.91015 929.92641 -761.81618 -0.00215 0.00000 0.00000 0.00000 + C 4.51925 2.58755 2.72795 -0.02717 0.01717 -0.04941 940.63762 -770.16434 996.79840 -0.00357 0.00000 0.00000 0.00000 + C 3.65870 -0.08226 -0.02567 -0.05651 0.06090 0.05171 1094.00110 -41.64815 -468.41947 0.00641 0.00000 0.00000 0.00000 + C 4.49260 0.86367 0.92075 -0.01180 -0.03353 -0.00693 214.04424 -997.81445 462.93161 0.00300 0.00000 0.00000 0.00000 +16 +time= 943.000 (fs) Energy= -92.27720 (Hartree) Temperature= 1027.079 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07043 3.57109 3.53041 -0.02880 0.02146 -0.00245 463.87890 554.41779 239.05714 -0.01350 0.00000 0.00000 0.00000 + C 0.93819 4.57644 4.43983 -0.07643 -0.07345 0.03604 -1280.33892 -530.59098 611.07738 -0.00746 0.00000 0.00000 0.00000 + C -0.13020 1.82285 1.69318 0.02306 -0.00323 0.01565 -2055.54848 -302.39991 -438.60697 -0.00287 0.00000 0.00000 0.00000 + C 0.85150 2.63690 2.58105 -0.05815 -0.00472 0.04434 818.88020 715.72195 -486.26741 0.01495 0.00000 0.00000 0.00000 + C 1.72991 0.05687 1.82109 0.04048 -0.03210 -0.03621 -122.62829 819.58823 -1502.81056 -0.00265 0.00000 0.00000 0.00000 + C 2.68391 0.84888 2.65042 -0.01433 0.03639 0.01233 765.96003 -1153.65749 -56.93995 0.02229 0.00000 0.00000 0.00000 + C 1.65216 1.77404 3.46566 0.08872 -0.02582 0.04784 -2251.10153 917.15686 -7.32839 -0.00787 0.00000 0.00000 0.00000 + C 2.57403 2.74315 4.35604 0.00296 -0.02515 0.00751 -587.88535 673.71006 538.91978 -0.00566 0.00000 0.00000 0.00000 + C 1.83729 1.80458 0.07967 0.00817 0.01467 -0.02227 1034.06422 -296.54237 -303.81772 0.01499 0.00000 0.00000 0.00000 + C 2.65305 2.74119 0.88642 0.07821 -0.03859 0.05698 1738.34904 274.54570 394.20705 -0.00356 0.00000 0.00000 0.00000 + C 1.78990 3.48121 1.90423 0.01290 0.08466 -0.07701 365.08920 -505.07214 1285.68964 0.00032 0.00000 0.00000 0.00000 + C 2.66998 4.46356 2.77248 0.04344 -0.03489 -0.05554 -573.89886 -621.31660 -395.55268 -0.01419 0.00000 0.00000 0.00000 + C 3.59078 1.72654 1.78679 -0.01156 0.01931 -0.00918 -168.65421 1080.10844 -849.28584 -0.00043 0.00000 0.00000 0.00000 + C 4.52753 2.58055 2.73587 -0.02929 0.02750 -0.06421 828.26692 -699.24155 792.35464 -0.00333 0.00000 0.00000 0.00000 + C 3.66730 -0.08016 -0.02822 -0.06141 0.05285 0.05780 860.31760 210.07528 -254.79007 0.00615 0.00000 0.00000 0.00000 + C 4.49425 0.85231 0.92509 -0.01764 -0.01799 -0.01065 165.24954 -1136.50326 434.09395 0.00281 0.00000 0.00000 0.00000 +16 +time= 944.000 (fs) Energy= -92.27483 (Hartree) Temperature= 995.081 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07388 3.57752 3.53269 -0.02588 0.01516 -0.00416 344.70615 642.92633 228.67186 -0.01138 0.00000 0.00000 0.00000 + C 0.92222 4.56810 4.44743 -0.06004 -0.05690 0.01964 -1596.42028 -834.49536 759.82639 -0.00669 0.00000 0.00000 0.00000 + C -0.14981 1.81969 1.68944 0.03258 -0.00158 0.02145 -1960.28832 -315.99794 -374.13593 -0.00833 0.00000 0.00000 0.00000 + C 0.85728 2.64386 2.57802 -0.07340 -0.00969 0.04849 578.37263 695.97700 -303.18758 0.01566 0.00000 0.00000 0.00000 + C 1.73036 0.06373 1.80456 0.04065 -0.04305 -0.01585 44.65957 686.63433 -1652.77964 -0.00159 0.00000 0.00000 0.00000 + C 2.69098 0.83885 2.65035 -0.02676 0.05521 0.00508 706.64282 -1003.45159 -6.23156 0.02093 0.00000 0.00000 0.00000 + C 1.63332 1.78214 3.46756 0.10435 -0.03843 0.05021 -1884.37449 810.16391 190.22831 -0.00654 0.00000 0.00000 0.00000 + C 2.56827 2.74884 4.36174 0.00132 -0.02453 -0.00489 -575.71547 569.49604 569.72713 -0.00430 0.00000 0.00000 0.00000 + C 1.84797 1.80222 0.07571 -0.00168 0.00876 -0.00600 1067.76173 -236.13959 -396.14728 0.01237 0.00000 0.00000 0.00000 + C 2.67367 2.74234 0.89271 0.06519 -0.03950 0.05009 2061.61850 114.76992 629.52456 -0.00620 0.00000 0.00000 0.00000 + C 1.79409 3.47966 1.91390 0.01898 0.08250 -0.08806 418.34824 -155.26804 967.03591 0.00037 0.00000 0.00000 0.00000 + C 2.66603 4.45591 2.76623 0.04550 -0.02721 -0.04939 -394.39439 -765.81793 -625.42828 -0.01131 0.00000 0.00000 0.00000 + C 3.58861 1.73814 1.77792 -0.00252 0.00130 0.00401 -216.55259 1159.72702 -887.49230 0.00145 0.00000 0.00000 0.00000 + C 4.53460 2.57470 2.74114 -0.03110 0.03808 -0.07526 707.08501 -585.77804 526.62163 -0.00319 0.00000 0.00000 0.00000 + C 3.67336 -0.07588 -0.02838 -0.06398 0.04214 0.05955 606.31888 428.36936 -16.04755 0.00581 0.00000 0.00000 0.00000 + C 4.49517 0.84019 0.92899 -0.02238 -0.00086 -0.01404 92.23204 -1211.11541 389.81433 0.00293 0.00000 0.00000 0.00000 +16 +time= 945.000 (fs) Energy= -92.27287 (Hartree) Temperature= 965.732 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07625 3.58458 3.53480 -0.02340 0.00760 -0.00440 237.46829 705.25035 211.26190 -0.00870 0.00000 0.00000 0.00000 + C 0.90377 4.55740 4.45584 -0.04130 -0.03870 0.00326 -1844.88908 -1070.11711 840.79346 -0.00523 0.00000 0.00000 0.00000 + C -0.16807 1.81646 1.68658 0.04066 -0.00125 0.02692 -1825.80894 -322.90074 -285.68707 -0.01314 0.00000 0.00000 0.00000 + C 0.86003 2.65041 2.57699 -0.08109 -0.01246 0.05002 274.69641 655.53932 -102.91811 0.01556 0.00000 0.00000 0.00000 + C 1.73248 0.06882 1.78737 0.03835 -0.05197 0.00480 212.50435 508.29266 -1718.54420 -0.00006 0.00000 0.00000 0.00000 + C 2.69693 0.83109 2.65050 -0.03760 0.07088 -0.00219 595.79693 -775.55934 14.54343 0.01920 0.00000 0.00000 0.00000 + C 1.61878 1.78865 3.47153 0.11419 -0.04834 0.05043 -1453.14281 650.90425 397.60136 -0.00579 0.00000 0.00000 0.00000 + C 2.56257 2.75352 4.36723 0.00088 -0.02420 -0.01612 -570.48376 467.71834 549.28831 -0.00318 0.00000 0.00000 0.00000 + C 1.85857 1.80022 0.07150 -0.01095 0.00268 0.00809 1060.61830 -200.28786 -421.19435 0.00950 0.00000 0.00000 0.00000 + C 2.69698 2.74185 0.90108 0.04889 -0.03793 0.03966 2330.95033 -48.88953 836.40595 -0.00890 0.00000 0.00000 0.00000 + C 1.79905 3.48151 1.91993 0.02197 0.07482 -0.09499 496.60172 185.46645 602.73745 0.00000 0.00000 0.00000 0.00000 + C 2.66397 4.44712 2.75793 0.04532 -0.01703 -0.04098 -206.47731 -878.69158 -829.87104 -0.00830 0.00000 0.00000 0.00000 + C 3.58634 1.74979 1.76920 0.00731 -0.01656 0.01801 -227.17088 1164.76613 -871.14914 0.00368 0.00000 0.00000 0.00000 + C 4.54038 2.57041 2.74329 -0.03214 0.04771 -0.08176 578.27650 -428.68773 215.23320 -0.00350 0.00000 0.00000 0.00000 + C 3.67678 -0.06986 -0.02608 -0.06452 0.02952 0.05676 341.59388 602.23788 229.95391 0.00545 0.00000 0.00000 0.00000 + C 4.49517 0.82804 0.93231 -0.02536 0.01662 -0.01679 -0.53392 -1215.04150 331.54494 0.00340 0.00000 0.00000 0.00000 +16 +time= 946.000 (fs) Energy= -92.27172 (Hartree) Temperature= 944.826 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07765 3.59194 3.53673 -0.02188 -0.00073 -0.00359 140.39089 736.33032 192.88735 -0.00552 0.00000 0.00000 0.00000 + C 0.88361 4.54509 4.46438 -0.02140 -0.02029 -0.01142 -2015.96443 -1230.50120 854.08155 -0.00332 0.00000 0.00000 0.00000 + C -0.18465 1.81317 1.68484 0.04735 -0.00158 0.03173 -1658.01494 -328.41553 -174.56290 -0.01702 0.00000 0.00000 0.00000 + C 0.85942 2.65645 2.57803 -0.08075 -0.01339 0.04891 -60.88617 603.66764 103.71738 0.01467 0.00000 0.00000 0.00000 + C 1.73619 0.07175 1.77038 0.03306 -0.05788 0.02459 370.76026 293.06818 -1698.86943 0.00174 0.00000 0.00000 0.00000 + C 2.70134 0.82626 2.65055 -0.04631 0.08274 -0.00835 440.01981 -482.84506 5.28846 0.01718 0.00000 0.00000 0.00000 + C 1.60897 1.79316 3.47759 0.11793 -0.05481 0.04774 -981.33482 450.69348 605.90512 -0.00576 0.00000 0.00000 0.00000 + C 2.55690 2.75719 4.37206 0.00188 -0.02479 -0.02556 -567.17025 367.30025 482.47070 -0.00234 0.00000 0.00000 0.00000 + C 1.86872 1.79832 0.06762 -0.01896 -0.00264 0.01854 1015.03757 -189.57644 -387.94228 0.00658 0.00000 0.00000 0.00000 + C 2.72230 2.73979 0.91108 0.02967 -0.03374 0.02589 2532.79223 -206.08138 1000.20464 -0.01155 0.00000 0.00000 0.00000 + C 1.80493 3.48646 1.92203 0.02114 0.06176 -0.09739 587.13196 494.44327 209.82233 -0.00072 0.00000 0.00000 0.00000 + C 2.66377 4.43762 2.74793 0.04309 -0.00485 -0.03037 -19.42951 -949.47227 -999.49200 -0.00518 0.00000 0.00000 0.00000 + C 3.58437 1.76075 1.76123 0.01762 -0.03335 0.03224 -197.24751 1095.92190 -796.89159 0.00623 0.00000 0.00000 0.00000 + C 4.54484 2.56809 2.74206 -0.03185 0.05541 -0.08321 445.09971 -231.79566 -122.98873 -0.00433 0.00000 0.00000 0.00000 + C 3.67753 -0.06262 -0.02143 -0.06338 0.01582 0.04951 74.51821 723.93146 464.42516 0.00516 0.00000 0.00000 0.00000 + C 4.49411 0.81658 0.93493 -0.02618 0.03334 -0.01856 -105.70301 -1146.66895 261.94424 0.00417 0.00000 0.00000 0.00000 +16 +time= 947.000 (fs) Energy= -92.27152 (Hartree) Temperature= 936.033 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07815 3.59927 3.53851 -0.02166 -0.00928 -0.00243 49.66330 733.02810 177.84438 -0.00191 0.00000 0.00000 0.00000 + C 0.86257 4.53194 4.47244 -0.00121 -0.00277 -0.02327 -2104.72956 -1314.64367 806.69012 -0.00118 0.00000 0.00000 0.00000 + C -0.19927 1.80982 1.68440 0.05292 -0.00180 0.03547 -1462.51583 -335.21782 -43.54741 -0.01982 0.00000 0.00000 0.00000 + C 0.85547 2.66193 2.58108 -0.07308 -0.01326 0.04541 -395.00908 548.02938 305.73522 0.01282 0.00000 0.00000 0.00000 + C 1.74126 0.07228 1.75441 0.02453 -0.06009 0.04225 507.18090 53.49411 -1597.38678 0.00363 0.00000 0.00000 0.00000 + C 2.70382 0.82485 2.65026 -0.05234 0.09023 -0.01256 248.27933 -141.00746 -29.42584 0.01483 0.00000 0.00000 0.00000 + C 1.60403 1.79539 3.48562 0.11589 -0.05750 0.04189 -494.01159 223.83247 803.12116 -0.00627 0.00000 0.00000 0.00000 + C 2.55130 2.75984 4.37583 0.00451 -0.02661 -0.03266 -559.65617 264.54814 376.61149 -0.00204 0.00000 0.00000 0.00000 + C 1.87809 1.79631 0.06450 -0.02559 -0.00653 0.02476 936.38349 -200.74264 -311.48049 0.00368 0.00000 0.00000 0.00000 + C 2.74886 2.73633 0.92215 0.00814 -0.02707 0.00944 2655.19534 -345.82859 1107.06571 -0.01366 0.00000 0.00000 0.00000 + C 1.81167 3.49395 1.92010 0.01665 0.04426 -0.09528 674.28446 749.51340 -193.02067 -0.00142 0.00000 0.00000 0.00000 + C 2.66536 4.42793 2.73668 0.03914 0.00841 -0.01790 158.46233 -969.79463 -1125.24053 -0.00179 0.00000 0.00000 0.00000 + C 3.58312 1.77033 1.75460 0.02799 -0.04826 0.04609 -124.66461 957.78475 -663.76068 0.00865 0.00000 0.00000 0.00000 + C 4.54797 2.56806 2.73739 -0.02978 0.06026 -0.07958 313.15545 -2.96114 -467.18699 -0.00548 0.00000 0.00000 0.00000 + C 3.67565 -0.05473 -0.01475 -0.06088 0.00191 0.03821 -187.78920 789.06093 668.93664 0.00496 0.00000 0.00000 0.00000 + C 4.49197 0.80649 0.93678 -0.02459 0.04832 -0.01924 -214.22856 -1009.09531 185.04468 0.00500 0.00000 0.00000 0.00000 +16 +time= 948.000 (fs) Energy= -92.27207 (Hartree) Temperature= 938.860 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07775 3.60622 3.54019 -0.02296 -0.01732 -0.00137 -40.04364 694.60816 167.63188 0.00229 0.00000 0.00000 0.00000 + C 0.84147 4.51868 4.47955 0.01881 0.01314 -0.03170 -2109.90350 -1326.15831 710.31851 0.00119 0.00000 0.00000 0.00000 + C -0.21171 1.80639 1.68543 0.05756 -0.00137 0.03779 -1243.87268 -342.71250 102.94801 -0.02152 0.00000 0.00000 0.00000 + C 0.84850 2.66686 2.58602 -0.05964 -0.01304 0.04007 -697.33264 493.15069 493.33940 0.00992 0.00000 0.00000 0.00000 + C 1.74735 0.07033 1.74018 0.01306 -0.05808 0.05677 608.43928 -194.99720 -1422.86362 0.00544 0.00000 0.00000 0.00000 + C 2.70414 0.82717 2.64944 -0.05520 0.09290 -0.01430 31.72766 231.99852 -81.49706 0.01208 0.00000 0.00000 0.00000 + C 1.60388 1.79525 3.49539 0.10862 -0.05639 0.03281 -15.03040 -13.97442 976.14058 -0.00690 0.00000 0.00000 0.00000 + C 2.54589 2.76138 4.37824 0.00863 -0.02985 -0.03696 -541.18920 154.48424 241.43919 -0.00234 0.00000 0.00000 0.00000 + C 1.88639 1.79403 0.06241 -0.03092 -0.00872 0.02671 830.43116 -227.77968 -209.28055 0.00039 0.00000 0.00000 0.00000 + C 2.77574 2.73175 0.93361 -0.01492 -0.01835 -0.00868 2688.67549 -457.81948 1145.93221 -0.01462 0.00000 0.00000 0.00000 + C 1.81910 3.50328 1.91422 0.00941 0.02401 -0.08918 742.95863 932.43930 -587.10976 -0.00190 0.00000 0.00000 0.00000 + C 2.66856 4.41858 2.72469 0.03361 0.02174 -0.00410 320.13062 -935.09546 -1199.40749 0.00198 0.00000 0.00000 0.00000 + C 3.58303 1.77791 1.74986 0.03782 -0.06041 0.05873 -9.09208 758.18207 -473.34894 0.01047 0.00000 0.00000 0.00000 + C 4.54987 2.57052 2.72942 -0.02573 0.06174 -0.07097 189.84504 246.11450 -796.36789 -0.00673 0.00000 0.00000 0.00000 + C 3.67125 -0.04676 -0.00648 -0.05720 -0.01132 0.02366 -439.66617 796.91147 826.76434 0.00470 0.00000 0.00000 0.00000 + C 4.48881 0.79839 0.93783 -0.02069 0.06066 -0.01882 -316.07758 -809.35191 105.36120 0.00556 0.00000 0.00000 0.00000 +16 +time= 949.000 (fs) Energy= -92.27303 (Hartree) Temperature= 949.398 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07640 3.61245 3.54181 -0.02563 -0.02418 -0.00086 -135.04026 623.18575 161.84357 0.00724 0.00000 0.00000 0.00000 + C 0.82115 4.50597 4.48534 0.03815 0.02703 -0.03672 -2032.20941 -1271.64990 579.11896 0.00334 0.00000 0.00000 0.00000 + C -0.22177 1.80291 1.68802 0.06152 0.00006 0.03851 -1005.94804 -348.19437 259.08719 -0.02192 0.00000 0.00000 0.00000 + C 0.83906 2.67125 2.59260 -0.04240 -0.01329 0.03340 -943.96259 439.40354 658.90257 0.00589 0.00000 0.00000 0.00000 + C 1.75397 0.06598 1.72830 -0.00077 -0.05182 0.06751 662.35253 -434.95969 -1188.27530 0.00685 0.00000 0.00000 0.00000 + C 2.70217 0.83334 2.64804 -0.05470 0.09051 -0.01336 -196.55829 616.28470 -140.73771 0.00887 0.00000 0.00000 0.00000 + C 1.60822 1.79278 3.50650 0.09678 -0.05175 0.02094 433.97674 -246.96556 1111.68999 -0.00720 0.00000 0.00000 0.00000 + C 2.54083 2.76170 4.37912 0.01397 -0.03430 -0.03810 -505.56085 31.25532 88.50747 -0.00291 0.00000 0.00000 0.00000 + C 1.89342 1.79140 0.06142 -0.03510 -0.00921 0.02504 702.53166 -263.67682 -98.96004 -0.00362 0.00000 0.00000 0.00000 + C 2.80201 2.72641 0.94471 -0.03828 -0.00862 -0.02691 2626.92331 -533.52966 1109.92281 -0.01451 0.00000 0.00000 0.00000 + C 1.82692 3.51360 1.90466 0.00072 0.00313 -0.07977 781.80308 1031.86635 -955.94562 -0.00171 0.00000 0.00000 0.00000 + C 2.67315 4.41013 2.71252 0.02650 0.03394 0.01020 459.00783 -845.02213 -1216.47795 0.00597 0.00000 0.00000 0.00000 + C 3.58450 1.78299 1.74756 0.04631 -0.06886 0.06897 147.21906 508.56935 -230.66663 0.01165 0.00000 0.00000 0.00000 + C 4.55070 2.57554 2.71853 -0.01994 0.05970 -0.05789 83.37872 501.56410 -1089.90360 -0.00772 0.00000 0.00000 0.00000 + C 3.66449 -0.03925 0.00277 -0.05238 -0.02297 0.00684 -676.22190 750.26784 924.46488 0.00421 0.00000 0.00000 0.00000 + C 4.48479 0.79281 0.93810 -0.01478 0.06956 -0.01726 -401.69160 -558.39882 27.42941 0.00557 0.00000 0.00000 0.00000 +16 +time= 950.000 (fs) Energy= -92.27412 (Hartree) Temperature= 963.177 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07399 3.61768 3.54339 -0.02933 -0.02922 -0.00112 -241.00590 523.49271 158.13825 0.01247 0.00000 0.00000 0.00000 + C 0.80240 4.49437 4.48961 0.05612 0.03839 -0.03863 -1874.47602 -1159.59822 427.17072 0.00527 0.00000 0.00000 0.00000 + C -0.22928 1.79944 1.69220 0.06489 0.00266 0.03747 -751.59200 -347.66266 418.15478 -0.02120 0.00000 0.00000 0.00000 + C 0.82786 2.67510 2.60057 -0.02351 -0.01446 0.02580 -1119.26261 384.74066 796.85509 0.00096 0.00000 0.00000 0.00000 + C 1.76056 0.05949 1.71921 -0.01583 -0.04189 0.07388 659.18390 -648.94197 -909.30443 0.00759 0.00000 0.00000 0.00000 + C 2.69794 0.84325 2.64608 -0.05085 0.08302 -0.01002 -422.71673 990.78903 -196.10277 0.00524 0.00000 0.00000 0.00000 + C 1.61656 1.78818 3.51848 0.08107 -0.04398 0.00706 834.11667 -460.65798 1198.14185 -0.00691 0.00000 0.00000 0.00000 + C 2.53635 2.76059 4.37843 0.02004 -0.03935 -0.03595 -447.80854 -110.29601 -69.16886 -0.00340 0.00000 0.00000 0.00000 + C 1.89899 1.78838 0.06146 -0.03824 -0.00811 0.02065 557.42411 -301.49204 4.43698 -0.00835 0.00000 0.00000 0.00000 + C 2.82670 2.72073 0.95469 -0.06037 0.00062 -0.04362 2468.65800 -568.90872 998.52217 -0.01379 0.00000 0.00000 0.00000 + C 1.83476 3.52405 1.89181 -0.00802 -0.01627 -0.06781 784.79995 1045.10080 -1285.90576 -0.00042 0.00000 0.00000 0.00000 + C 2.67884 4.40308 2.70078 0.01786 0.04381 0.02394 568.59065 -704.39871 -1174.42756 0.01016 0.00000 0.00000 0.00000 + C 3.58789 1.78524 1.74810 0.05237 -0.07238 0.07537 338.69638 224.14284 54.35105 0.01221 0.00000 0.00000 0.00000 + C 4.55071 2.58302 2.70523 -0.01281 0.05421 -0.04106 0.96242 748.66754 -1329.38182 -0.00825 0.00000 0.00000 0.00000 + C 3.65556 -0.03270 0.01229 -0.04636 -0.03216 -0.01093 -892.79311 655.55661 952.60872 0.00349 0.00000 0.00000 0.00000 + C 4.48016 0.79010 0.93766 -0.00738 0.07421 -0.01484 -462.77718 -270.53388 -44.08844 0.00494 0.00000 0.00000 0.00000 +16 +time= 951.000 (fs) Energy= -92.27526 (Hartree) Temperature= 977.838 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07037 3.62171 3.54492 -0.03344 -0.03205 -0.00194 -362.19531 402.92747 153.45480 0.01748 0.00000 0.00000 0.00000 + C 0.78598 4.48436 4.49228 0.07171 0.04691 -0.03804 -1642.37489 -1000.63850 267.39550 0.00711 0.00000 0.00000 0.00000 + C -0.23412 1.79607 1.69793 0.06788 0.00628 0.03479 -483.19423 -336.41651 573.01150 -0.01970 0.00000 0.00000 0.00000 + C 0.81570 2.67835 2.60961 -0.00462 -0.01643 0.01760 -1216.35750 325.19965 903.47676 -0.00426 0.00000 0.00000 0.00000 + C 1.76650 0.05127 1.71317 -0.03067 -0.02914 0.07562 593.81672 -821.88868 -603.91146 0.00755 0.00000 0.00000 0.00000 + C 2.69161 0.85659 2.64370 -0.04396 0.07060 -0.00477 -632.85381 1334.28859 -237.57159 0.00152 0.00000 0.00000 0.00000 + C 1.62826 1.78175 3.53076 0.06240 -0.03351 -0.00778 1169.39822 -642.28224 1227.27386 -0.00617 0.00000 0.00000 0.00000 + C 2.53271 2.75787 4.37625 0.02620 -0.04426 -0.03032 -364.86131 -272.76331 -217.84571 -0.00374 0.00000 0.00000 0.00000 + C 1.90298 1.78503 0.06236 -0.04038 -0.00580 0.01455 399.41298 -334.78962 89.77801 -0.01392 0.00000 0.00000 0.00000 + C 2.84889 2.71506 0.96288 -0.07933 0.00747 -0.05701 2219.14407 -566.12502 818.12539 -0.01261 0.00000 0.00000 0.00000 + C 1.84228 3.53383 1.87614 -0.01572 -0.03258 -0.05391 751.71849 978.06312 -1566.32263 0.00155 0.00000 0.00000 0.00000 + C 2.68526 4.39785 2.69002 0.00771 0.05023 0.03610 642.53762 -523.05184 -1075.48002 0.01463 0.00000 0.00000 0.00000 + C 3.59344 1.78449 1.75176 0.05497 -0.06997 0.07668 555.31434 -74.89125 365.90391 0.01210 0.00000 0.00000 0.00000 + C 4.55019 2.59275 2.69024 -0.00513 0.04576 -0.02142 -51.92382 973.04483 -1499.17471 -0.00780 0.00000 0.00000 0.00000 + C 3.64472 -0.02747 0.02137 -0.03900 -0.03814 -0.02834 -1084.37791 522.80921 907.37184 0.00240 0.00000 0.00000 0.00000 + C 4.47523 0.79047 0.93661 0.00084 0.07405 -0.01176 -493.20366 36.51410 -105.48545 0.00386 0.00000 0.00000 0.00000 +16 +time= 952.000 (fs) Energy= -92.27644 (Hartree) Temperature= 993.170 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06536 3.62442 3.54638 -0.03716 -0.03248 -0.00315 -500.30550 270.54931 145.44023 0.02210 0.00000 0.00000 0.00000 + C 0.77252 4.47630 4.49338 0.08412 0.05244 -0.03578 -1345.75210 -806.53571 110.09938 0.00857 0.00000 0.00000 0.00000 + C -0.23614 1.79297 1.70510 0.07043 0.01062 0.03066 -202.40847 -310.32004 716.84570 -0.01765 0.00000 0.00000 0.00000 + C 0.80335 2.68093 2.61937 0.01301 -0.01886 0.00895 -1235.33255 257.42658 976.22420 -0.00910 0.00000 0.00000 0.00000 + C 1.77117 0.04185 1.71025 -0.04364 -0.01464 0.07258 467.15967 -942.20302 -291.25383 0.00694 0.00000 0.00000 0.00000 + C 2.68347 0.87285 2.64113 -0.03455 0.05354 0.00176 -814.46427 1626.33410 -257.29829 -0.00217 0.00000 0.00000 0.00000 + C 1.64253 1.77395 3.54271 0.04167 -0.02105 -0.02242 1427.52654 -780.67099 1195.08549 -0.00509 0.00000 0.00000 0.00000 + C 2.53014 2.75331 4.37282 0.03166 -0.04801 -0.02140 -256.41772 -455.61575 -343.20705 -0.00393 0.00000 0.00000 0.00000 + C 1.90531 1.78145 0.06386 -0.04133 -0.00260 0.00777 232.60592 -358.61919 149.91796 -0.01982 0.00000 0.00000 0.00000 + C 2.86780 2.70971 0.96870 -0.09381 0.01073 -0.06582 1891.30434 -535.08777 582.41121 -0.01126 0.00000 0.00000 0.00000 + C 1.84915 3.54226 1.85825 -0.02170 -0.04461 -0.03857 686.86163 843.51691 -1789.22779 0.00347 0.00000 0.00000 0.00000 + C 2.69201 4.39470 2.68076 -0.00385 0.05253 0.04579 674.55991 -315.20555 -926.24681 0.01929 0.00000 0.00000 0.00000 + C 3.60127 1.78085 1.75859 0.05334 -0.06104 0.07209 782.72723 -364.03975 682.91344 0.01144 0.00000 0.00000 0.00000 + C 4.54946 2.60438 2.67436 0.00224 0.03482 0.00007 -72.97726 1162.37935 -1587.73446 -0.00639 0.00000 0.00000 0.00000 + C 3.63226 -0.02382 0.02927 -0.03014 -0.04045 -0.04399 -1245.50293 365.28047 790.16567 0.00116 0.00000 0.00000 0.00000 + C 4.47033 0.79390 0.93507 0.00918 0.06869 -0.00852 -489.58445 342.81105 -154.13504 0.00242 0.00000 0.00000 0.00000 +16 +time= 953.000 (fs) Energy= -92.27752 (Hartree) Temperature= 1008.390 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05883 3.62578 3.54770 -0.03970 -0.03058 -0.00432 -653.82569 136.34530 132.39335 0.02611 0.00000 0.00000 0.00000 + C 0.76254 4.47040 4.49301 0.09262 0.05491 -0.03238 -997.83027 -589.63090 -37.85238 0.00936 0.00000 0.00000 0.00000 + C -0.23525 1.79030 1.71354 0.07250 0.01528 0.02542 88.92827 -266.29811 843.58666 -0.01532 0.00000 0.00000 0.00000 + C 0.79153 2.68272 2.62950 0.02860 -0.02117 0.00006 -1181.39275 179.53290 1013.22821 -0.01298 0.00000 0.00000 0.00000 + C 1.77404 0.03183 1.71034 -0.05316 0.00045 0.06462 286.86636 -1002.61798 8.84320 0.00607 0.00000 0.00000 0.00000 + C 2.67390 0.89133 2.63863 -0.02333 0.03269 0.00870 -957.16453 1847.78173 -250.04222 -0.00579 0.00000 0.00000 0.00000 + C 1.65853 1.76527 3.55373 0.01997 -0.00716 -0.03578 1599.93209 -867.61048 1102.38755 -0.00369 0.00000 0.00000 0.00000 + C 2.52889 2.74677 4.36851 0.03578 -0.04982 -0.00950 -125.37638 -654.03431 -431.69171 -0.00398 0.00000 0.00000 0.00000 + C 1.90593 1.77776 0.06568 -0.04091 0.00110 0.00110 61.87458 -369.25999 182.04380 -0.02535 0.00000 0.00000 0.00000 + C 2.88284 2.70481 0.97180 -0.10325 0.00994 -0.06938 1503.58017 -490.62330 310.27933 -0.01011 0.00000 0.00000 0.00000 + C 1.85512 3.54885 1.83876 -0.02576 -0.05195 -0.02251 597.27754 659.18586 -1948.70880 0.00475 0.00000 0.00000 0.00000 + C 2.69859 4.39372 2.67339 -0.01627 0.05065 0.05239 658.76707 -97.93316 -736.92431 0.02386 0.00000 0.00000 0.00000 + C 3.61130 1.77468 1.76840 0.04736 -0.04579 0.06160 1003.40672 -616.30514 980.97939 0.01040 0.00000 0.00000 0.00000 + C 4.54882 2.61744 2.65849 0.00826 0.02201 0.02240 -63.58428 1306.43402 -1587.44370 -0.00429 0.00000 0.00000 0.00000 + C 3.61856 -0.02184 0.03535 -0.01986 -0.03895 -0.05683 -1369.97599 198.12462 608.27151 -0.00002 0.00000 0.00000 0.00000 + C 4.46582 0.80017 0.93317 0.01697 0.05819 -0.00551 -451.48291 626.90895 -189.34989 0.00097 0.00000 0.00000 0.00000 +16 +time= 954.000 (fs) Energy= -92.27817 (Hartree) Temperature= 1020.350 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05065 3.62588 3.54885 -0.04038 -0.02655 -0.00520 -817.93170 9.95207 114.51252 0.02906 0.00000 0.00000 0.00000 + C 0.75639 4.46678 4.49129 0.09668 0.05435 -0.02843 -614.84065 -362.55533 -171.73411 0.00956 0.00000 0.00000 0.00000 + C -0.23136 1.78827 1.72302 0.07386 0.01969 0.01935 388.72389 -203.08432 948.65711 -0.01312 0.00000 0.00000 0.00000 + C 0.78090 2.68364 2.63964 0.04163 -0.02271 -0.00871 -1063.11558 92.06022 1013.44998 -0.01548 0.00000 0.00000 0.00000 + C 1.77471 0.02182 1.71310 -0.05803 0.01548 0.05201 67.11735 -1000.70871 276.00159 0.00516 0.00000 0.00000 0.00000 + C 2.66336 0.91116 2.63649 -0.01125 0.00924 0.01519 -1053.58227 1982.97685 -214.09515 -0.00902 0.00000 0.00000 0.00000 + C 1.67535 1.75630 3.56327 -0.00174 0.00740 -0.04667 1682.53504 -897.14776 954.43375 -0.00213 0.00000 0.00000 0.00000 + C 2.52911 2.73817 4.36380 0.03819 -0.04915 0.00460 22.61949 -859.94871 -470.96966 -0.00399 0.00000 0.00000 0.00000 + C 1.90486 1.77411 0.06755 -0.03907 0.00495 -0.00492 -107.20977 -364.65198 186.56983 -0.02989 0.00000 0.00000 0.00000 + C 2.89360 2.70031 0.97204 -0.10773 0.00566 -0.06794 1076.75007 -449.45769 23.41563 -0.00946 0.00000 0.00000 0.00000 + C 1.86003 3.55330 1.81835 -0.02815 -0.05496 -0.00638 490.81496 444.45755 -2041.79713 0.00518 0.00000 0.00000 0.00000 + C 2.70451 4.39483 2.66819 -0.02881 0.04491 0.05548 591.52830 111.52051 -520.35474 0.02797 0.00000 0.00000 0.00000 + C 3.62330 1.76663 1.78075 0.03761 -0.02570 0.04627 1199.27353 -805.59012 1235.63398 0.00898 0.00000 0.00000 0.00000 + C 4.54853 2.63142 2.64354 0.01191 0.00805 0.04450 -29.37429 1397.49293 -1494.84562 -0.00162 0.00000 0.00000 0.00000 + C 3.60404 -0.02147 0.03908 -0.00846 -0.03394 -0.06603 -1452.03874 37.12006 373.27383 -0.00108 0.00000 0.00000 0.00000 + C 4.46201 0.80884 0.93105 0.02372 0.04313 -0.00320 -381.26964 867.56442 -212.15182 -0.00011 0.00000 0.00000 0.00000 +16 +time= 955.000 (fs) Energy= -92.27804 (Hartree) Temperature= 1024.249 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04080 3.62488 3.54978 -0.03878 -0.02088 -0.00569 -984.87781 -99.78816 93.01278 0.03098 0.00000 0.00000 0.00000 + C 0.75424 4.46540 4.48840 0.09618 0.05082 -0.02418 -215.12791 -137.82278 -289.25824 0.00904 0.00000 0.00000 0.00000 + C -0.22442 1.78706 1.73331 0.07420 0.02319 0.01281 694.08900 -121.62474 1028.66252 -0.01124 0.00000 0.00000 0.00000 + C 0.77199 2.68363 2.64941 0.05197 -0.02297 -0.01687 -891.00053 -1.77798 977.46796 -0.01675 0.00000 0.00000 0.00000 + C 1.77298 0.01245 1.71801 -0.05764 0.02972 0.03553 -172.80480 -936.66009 491.06222 0.00448 0.00000 0.00000 0.00000 + C 2.65236 0.93137 2.63497 0.00083 -0.01540 0.02032 -1100.07521 2021.22127 -151.25475 -0.01157 0.00000 0.00000 0.00000 + C 1.69211 1.74764 3.57089 -0.02251 0.02182 -0.05425 1675.35045 -866.53326 761.50720 -0.00020 0.00000 0.00000 0.00000 + C 2.53092 2.72754 4.35928 0.03885 -0.04574 0.01984 180.50076 -1063.10872 -451.92394 -0.00435 0.00000 0.00000 0.00000 + C 1.90217 1.77067 0.06921 -0.03576 0.00880 -0.00996 -268.73729 -344.15920 166.23375 -0.03281 0.00000 0.00000 0.00000 + C 2.89992 2.69605 0.96946 -0.10782 -0.00083 -0.06224 631.35766 -426.00630 -257.46377 -0.00928 0.00000 0.00000 0.00000 + C 1.86377 3.55547 1.79766 -0.02927 -0.05418 0.00941 374.44883 217.25205 -2068.13676 0.00472 0.00000 0.00000 0.00000 + C 2.70923 4.39781 2.66528 -0.04053 0.03626 0.05501 472.41823 297.25154 -290.94784 0.03117 0.00000 0.00000 0.00000 + C 3.63684 1.75751 1.79502 0.02524 -0.00291 0.02785 1354.77718 -911.79397 1426.94203 0.00704 0.00000 0.00000 0.00000 + C 4.54873 2.64573 2.63043 0.01248 -0.00641 0.06538 19.87884 1430.81163 -1310.84762 0.00135 0.00000 0.00000 0.00000 + C 3.58917 -0.02250 0.04009 0.00357 -0.02606 -0.07109 -1487.00275 -103.16564 100.29370 -0.00196 0.00000 0.00000 0.00000 + C 4.45917 0.81930 0.92880 0.02914 0.02454 -0.00188 -283.19465 1045.90435 -225.34925 -0.00061 0.00000 0.00000 0.00000 +16 +time= 956.000 (fs) Energy= -92.27705 (Hartree) Temperature= 1016.651 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02935 3.62302 3.55047 -0.03465 -0.01418 -0.00583 -1145.23320 -186.06143 69.48827 0.03213 0.00000 0.00000 0.00000 + C 0.75607 4.46612 4.48450 0.09119 0.04466 -0.01975 182.48648 72.33733 -389.22381 0.00773 0.00000 0.00000 0.00000 + C -0.21441 1.78680 1.74413 0.07313 0.02513 0.00619 1000.81967 -25.67177 1081.61385 -0.00973 0.00000 0.00000 0.00000 + C 0.76523 2.68266 2.65849 0.05967 -0.02152 -0.02388 -676.16108 -96.68779 907.72989 -0.01712 0.00000 0.00000 0.00000 + C 1.76887 0.00432 1.72439 -0.05203 0.04267 0.01641 -411.15753 -813.72845 637.95937 0.00424 0.00000 0.00000 0.00000 + C 2.64139 0.95095 2.63430 0.01247 -0.03967 0.02332 -1096.69883 1957.61349 -67.25273 -0.01350 0.00000 0.00000 0.00000 + C 1.70793 1.73987 3.57626 -0.04152 0.03533 -0.05802 1582.25066 -776.26954 537.20655 0.00217 0.00000 0.00000 0.00000 + C 2.53433 2.71502 4.35558 0.03807 -0.03972 0.03490 341.09853 -1252.16532 -369.88827 -0.00527 0.00000 0.00000 0.00000 + C 1.89800 1.76759 0.07046 -0.03120 0.01243 -0.01393 -416.63066 -307.69704 125.06941 -0.03366 0.00000 0.00000 0.00000 + C 2.90177 2.69176 0.96431 -0.10438 -0.00789 -0.05346 185.54707 -429.38955 -514.79160 -0.00937 0.00000 0.00000 0.00000 + C 1.86631 3.55540 1.77737 -0.02954 -0.05038 0.02420 253.38084 -6.69882 -2029.23941 0.00334 0.00000 0.00000 0.00000 + C 2.71228 4.40228 2.66464 -0.05042 0.02582 0.05103 304.78985 447.22533 -63.50577 0.03329 0.00000 0.00000 0.00000 + C 3.65143 1.74827 1.81045 0.01146 0.01987 0.00860 1459.08828 -923.75094 1542.08747 0.00477 0.00000 0.00000 0.00000 + C 4.54944 2.65977 2.62003 0.00968 -0.02057 0.08410 71.45359 1404.37710 -1040.53035 0.00422 0.00000 0.00000 0.00000 + C 3.57445 -0.02461 0.03815 0.01537 -0.01637 -0.07191 -1472.27149 -210.87294 -193.61723 -0.00276 0.00000 0.00000 0.00000 + C 4.45755 0.83078 0.92647 0.03290 0.00415 -0.00162 -162.76217 1147.44033 -233.10563 -0.00048 0.00000 0.00000 0.00000 +16 +time= 957.000 (fs) Energy= -92.27559 (Hartree) Temperature= 999.412 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01646 3.62058 3.55092 -0.02812 -0.00717 -0.00586 -1288.54043 -244.65142 45.30931 0.03235 0.00000 0.00000 0.00000 + C 0.76166 4.46869 4.47979 0.08220 0.03631 -0.01512 559.46468 257.05311 -470.98528 0.00583 0.00000 0.00000 0.00000 + C -0.20138 1.78758 1.75520 0.07016 0.02494 -0.00024 1303.10930 78.29267 1107.11764 -0.00846 0.00000 0.00000 0.00000 + C 0.76094 2.68080 2.66658 0.06492 -0.01823 -0.02931 -429.52236 -185.61490 808.90707 -0.01664 0.00000 0.00000 0.00000 + C 1.76261 -0.00206 1.73145 -0.04188 0.05368 -0.00356 -626.32088 -637.25210 705.71312 0.00429 0.00000 0.00000 0.00000 + C 2.63094 0.96888 2.63459 0.02314 -0.06187 0.02383 -1045.20690 1793.66445 29.06446 -0.01482 0.00000 0.00000 0.00000 + C 1.72204 1.73357 3.57923 -0.05798 0.04717 -0.05789 1410.53906 -630.12135 297.23847 0.00492 0.00000 0.00000 0.00000 + C 2.53931 2.70085 4.35332 0.03630 -0.03132 0.04829 498.44595 -1416.32216 -225.68108 -0.00666 0.00000 0.00000 0.00000 + C 1.89255 1.76503 0.07113 -0.02559 0.01587 -0.01693 -545.66170 -256.26163 67.39852 -0.03259 0.00000 0.00000 0.00000 + C 2.89931 2.68714 0.95695 -0.09824 -0.01414 -0.04275 -246.05947 -461.93591 -735.92093 -0.00948 0.00000 0.00000 0.00000 + C 1.86762 3.55326 1.75808 -0.02956 -0.04435 0.03748 131.21327 -214.94480 -1929.26196 0.00122 0.00000 0.00000 0.00000 + C 2.71324 4.40782 2.66612 -0.05752 0.01475 0.04374 96.28028 554.03777 147.38889 0.03438 0.00000 0.00000 0.00000 + C 3.66650 1.73986 1.82622 -0.00253 0.04012 -0.00968 1506.41020 -841.52272 1577.54297 0.00235 0.00000 0.00000 0.00000 + C 4.55056 2.67296 2.61310 0.00383 -0.03351 0.09960 111.42569 1319.39836 -692.91191 0.00686 0.00000 0.00000 0.00000 + C 3.56036 -0.02739 0.03324 0.02620 -0.00625 -0.06849 -1408.77363 -278.48749 -491.03726 -0.00360 0.00000 0.00000 0.00000 + C 4.45728 0.84242 0.92407 0.03483 -0.01620 -0.00242 -26.80307 1164.66812 -239.88203 0.00007 0.00000 0.00000 0.00000 +16 +time= 958.000 (fs) Energy= -92.27455 (Hartree) Temperature= 981.176 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00241 3.61783 3.55113 -0.01970 -0.00069 -0.00604 -1404.84938 -274.23953 20.87739 0.03159 0.00000 0.00000 0.00000 + C 0.77065 4.47277 4.47446 0.06983 0.02648 -0.01019 899.30190 407.24731 -533.66351 0.00351 0.00000 0.00000 0.00000 + C -0.18545 1.78940 1.76626 0.06492 0.02226 -0.00612 1593.15399 181.44653 1105.94387 -0.00721 0.00000 0.00000 0.00000 + C 0.75932 2.67819 2.67345 0.06798 -0.01298 -0.03298 -161.16152 -260.94331 687.52536 -0.01566 0.00000 0.00000 0.00000 + C 1.75461 -0.00621 1.73836 -0.02839 0.06200 -0.02232 -799.52365 -415.25221 690.82639 0.00457 0.00000 0.00000 0.00000 + C 2.62145 0.98426 2.63586 0.03256 -0.08078 0.02189 -949.57753 1537.91454 127.42693 -0.01543 0.00000 0.00000 0.00000 + C 1.73374 1.72922 3.57981 -0.07099 0.05659 -0.05410 1170.78792 -435.05529 57.68677 0.00790 0.00000 0.00000 0.00000 + C 2.54580 2.68540 4.35306 0.03403 -0.02092 0.05867 648.47173 -1545.76821 -26.21323 -0.00840 0.00000 0.00000 0.00000 + C 1.88603 1.76312 0.07111 -0.01946 0.01899 -0.01907 -651.50059 -190.58787 -2.76259 -0.02992 0.00000 0.00000 0.00000 + C 2.89279 2.68194 0.94783 -0.08997 -0.01857 -0.03111 -652.29012 -520.35606 -912.84759 -0.00934 0.00000 0.00000 0.00000 + C 1.86771 3.54927 1.74034 -0.02966 -0.03694 0.04880 8.94684 -398.26217 -1774.47235 -0.00098 0.00000 0.00000 0.00000 + C 2.71183 4.41397 2.66940 -0.06109 0.00424 0.03356 -141.58300 615.07020 328.06103 0.03419 0.00000 0.00000 0.00000 + C 3.68146 1.73310 1.84159 -0.01589 0.05579 -0.02583 1495.89364 -675.59290 1537.35138 -0.00040 0.00000 0.00000 0.00000 + C 4.55183 2.68477 2.61028 -0.00413 -0.04413 0.11068 127.23766 1180.89340 -281.27919 0.00927 0.00000 0.00000 0.00000 + C 3.54736 -0.03043 0.02550 0.03524 0.00312 -0.06103 -1300.47057 -304.26986 -774.40888 -0.00436 0.00000 0.00000 0.00000 + C 4.45845 0.85340 0.92157 0.03478 -0.03451 -0.00410 117.16269 1097.75542 -250.05181 0.00069 0.00000 0.00000 0.00000 +16 +time= 959.000 (fs) Energy= -92.27498 (Hartree) Temperature= 975.436 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.01245 3.61506 3.55109 -0.00997 0.00464 -0.00653 -1486.31150 -277.08599 -4.29433 0.02984 0.00000 0.00000 0.00000 + C 0.78253 4.47793 4.46870 0.05488 0.01589 -0.00498 1187.99625 516.74530 -575.98073 0.00114 0.00000 0.00000 0.00000 + C -0.16684 1.79213 1.77706 0.05725 0.01704 -0.01114 1861.54818 273.50966 1080.46028 -0.00591 0.00000 0.00000 0.00000 + C 0.76052 2.67505 2.67896 0.06899 -0.00599 -0.03485 119.89315 -314.60975 550.99864 -0.01422 0.00000 0.00000 0.00000 + C 1.74545 -0.00780 1.74434 -0.01301 0.06673 -0.03774 -916.93267 -158.90657 598.36229 0.00509 0.00000 0.00000 0.00000 + C 2.61330 0.99630 2.63804 0.04043 -0.09544 0.01792 -814.97579 1203.92788 217.73853 -0.01524 0.00000 0.00000 0.00000 + C 1.74252 1.72721 3.57815 -0.07972 0.06282 -0.04718 877.27556 -201.06188 -166.17531 0.01066 0.00000 0.00000 0.00000 + C 2.55369 2.66907 4.35522 0.03154 -0.00896 0.06501 789.14700 -1632.24649 216.17593 -0.01016 0.00000 0.00000 0.00000 + C 1.87871 1.76200 0.07029 -0.01313 0.02167 -0.02051 -731.95410 -112.06023 -81.77781 -0.02620 0.00000 0.00000 0.00000 + C 2.88255 2.67596 0.93741 -0.08014 -0.02067 -0.01920 -1024.28010 -597.10834 -1041.64154 -0.00859 0.00000 0.00000 0.00000 + C 1.86657 3.54376 1.72461 -0.02993 -0.02884 0.05805 -113.69189 -550.97166 -1572.88794 -0.00287 0.00000 0.00000 0.00000 + C 2.70789 4.42030 2.67406 -0.06075 -0.00489 0.02094 -394.17174 632.62548 466.61322 0.03246 0.00000 0.00000 0.00000 + C 3.69576 1.72865 1.85590 -0.02823 0.06564 -0.03922 1430.18253 -444.90109 1430.38225 -0.00359 0.00000 0.00000 0.00000 + C 4.55293 2.69476 2.61205 -0.01279 -0.05124 0.11611 110.13851 998.43881 176.14672 0.01119 0.00000 0.00000 0.00000 + C 3.53581 -0.03335 0.01523 0.04193 0.01063 -0.04971 -1154.79830 -291.37823 -1026.93064 -0.00490 0.00000 0.00000 0.00000 + C 4.46106 0.86295 0.91890 0.03255 -0.04911 -0.00645 260.93490 955.08309 -267.18954 0.00130 0.00000 0.00000 0.00000 +16 +time= 960.000 (fs) Energy= -92.27771 (Hartree) Temperature= 995.292 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02773 3.61248 3.55078 0.00051 0.00834 -0.00730 -1527.52496 -257.87342 -31.44620 0.02705 0.00000 0.00000 0.00000 + C 0.79668 4.48376 4.46273 0.03816 0.00551 0.00041 1414.92778 582.47529 -596.70849 -0.00093 0.00000 0.00000 0.00000 + C -0.14585 1.79557 1.78740 0.04739 0.00961 -0.01514 2098.28349 343.98797 1034.24775 -0.00440 0.00000 0.00000 0.00000 + C 0.76457 2.67165 2.68303 0.06809 0.00241 -0.03510 405.16806 -339.36417 406.77404 -0.01239 0.00000 0.00000 0.00000 + C 1.73574 -0.00663 1.74876 0.00282 0.06679 -0.04795 -970.69520 117.01151 442.18878 0.00586 0.00000 0.00000 0.00000 + C 2.60682 1.00439 2.64096 0.04632 -0.10486 0.01263 -647.79774 809.36035 291.70923 -0.01439 0.00000 0.00000 0.00000 + C 1.74799 1.72780 3.57454 -0.08332 0.06527 -0.03786 547.71487 58.68124 -361.35943 0.01299 0.00000 0.00000 0.00000 + C 2.56289 2.65238 4.36007 0.02876 0.00427 0.06662 919.56924 -1669.27579 484.82432 -0.01176 0.00000 0.00000 0.00000 + C 1.87085 1.76178 0.06862 -0.00718 0.02367 -0.02117 -786.21853 -22.45542 -166.70157 -0.02198 0.00000 0.00000 0.00000 + C 2.86899 2.66914 0.92620 -0.06895 -0.02029 -0.00761 -1355.57646 -682.55480 -1121.16016 -0.00707 0.00000 0.00000 0.00000 + C 1.86420 3.53706 1.71128 -0.03042 -0.02061 0.06505 -237.42965 -670.20149 -1333.02363 -0.00421 0.00000 0.00000 0.00000 + C 2.70143 4.42642 2.67959 -0.05648 -0.01218 0.00663 -645.33004 612.43139 553.07604 0.02921 0.00000 0.00000 0.00000 + C 3.70889 1.72692 1.86858 -0.03935 0.06915 -0.04969 1313.49356 -173.47780 1268.10075 -0.00723 0.00000 0.00000 0.00000 + C 4.55350 2.70262 2.61861 -0.02067 -0.05382 0.11471 57.26650 786.59916 656.05401 0.01236 0.00000 0.00000 0.00000 + C 3.52600 -0.03582 0.00290 0.04593 0.01565 -0.03481 -981.40441 -247.39237 -1232.58893 -0.00512 0.00000 0.00000 0.00000 + C 4.46501 0.87047 0.91596 0.02801 -0.05898 -0.00909 395.55349 752.04833 -293.98652 0.00201 0.00000 0.00000 0.00000 +16 +time= 961.000 (fs) Energy= -92.28282 (Hartree) Temperature= 1047.339 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.04298 3.61025 3.55016 0.01113 0.01008 -0.00824 -1525.31334 -223.37883 -61.73027 0.02316 0.00000 0.00000 0.00000 + C 0.81241 4.48981 4.45678 0.02042 -0.00392 0.00569 1572.80625 605.26223 -595.09668 -0.00229 0.00000 0.00000 0.00000 + C -0.12291 1.79941 1.79712 0.03573 0.00051 -0.01813 2294.32229 383.73590 971.58460 -0.00271 0.00000 0.00000 0.00000 + C 0.77144 2.66836 2.68565 0.06523 0.01172 -0.03403 686.77008 -329.37494 261.55430 -0.01044 0.00000 0.00000 0.00000 + C 1.72615 -0.00270 1.75120 0.01801 0.06162 -0.05170 -958.93572 393.18241 243.83758 0.00658 0.00000 0.00000 0.00000 + C 2.60226 1.00815 2.64440 0.04980 -0.10835 0.00678 -456.18451 375.83262 343.85572 -0.01296 0.00000 0.00000 0.00000 + C 1.75003 1.73108 3.56936 -0.08114 0.06345 -0.02717 203.30678 328.54137 -517.98711 0.01486 0.00000 0.00000 0.00000 + C 2.57327 2.63587 4.36767 0.02535 0.01834 0.06328 1038.56403 -1651.58966 760.19159 -0.01285 0.00000 0.00000 0.00000 + C 1.86269 1.76253 0.06608 -0.00199 0.02459 -0.02097 -815.78933 75.43324 -254.31311 -0.01782 0.00000 0.00000 0.00000 + C 2.85259 2.66148 0.91467 -0.05659 -0.01745 0.00331 -1640.56129 -766.42689 -1152.71116 -0.00487 0.00000 0.00000 0.00000 + C 1.86057 3.52951 1.70063 -0.03083 -0.01267 0.06977 -363.10723 -755.39151 -1064.16838 -0.00494 0.00000 0.00000 0.00000 + C 2.69265 4.43204 2.68540 -0.04844 -0.01742 -0.00839 -878.75448 562.09681 580.38768 0.02499 0.00000 0.00000 0.00000 + C 3.72040 1.72804 1.87920 -0.04907 0.06653 -0.05715 1150.90687 112.44196 1062.58261 -0.01113 0.00000 0.00000 0.00000 + C 4.55322 2.70826 2.62991 -0.02654 -0.05142 0.10577 -28.09561 564.09116 1130.25521 0.01276 0.00000 0.00000 0.00000 + C 3.51808 -0.03765 -0.01086 0.04732 0.01794 -0.01677 -791.39301 -182.67887 -1376.58098 -0.00518 0.00000 0.00000 0.00000 + C 4.47013 0.87555 0.91264 0.02118 -0.06357 -0.01174 511.45824 508.22300 -331.66161 0.00284 0.00000 0.00000 0.00000 +16 +time= 962.000 (fs) Energy= -92.28946 (Hartree) Temperature= 1126.774 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05777 3.60843 3.54920 0.02139 0.00979 -0.00889 -1479.19542 -181.70585 -95.86331 0.01826 0.00000 0.00000 0.00000 + C 0.82898 4.49570 4.45106 0.00259 -0.01153 0.01034 1657.32786 589.05877 -571.66831 -0.00275 0.00000 0.00000 0.00000 + C -0.09849 1.80327 1.80608 0.02299 -0.00940 -0.02027 2442.17751 385.86273 896.56309 -0.00083 0.00000 0.00000 0.00000 + C 0.78101 2.66555 2.68685 0.06028 0.02140 -0.03200 956.56982 -280.92625 120.76068 -0.00841 0.00000 0.00000 0.00000 + C 1.71731 0.00378 1.75150 0.03190 0.05121 -0.04853 -884.35920 647.96539 29.99580 0.00688 0.00000 0.00000 0.00000 + C 2.59976 1.00743 2.64812 0.05035 -0.10541 0.00094 -250.16297 -72.14901 371.80513 -0.01098 0.00000 0.00000 0.00000 + C 1.74871 1.73699 3.56305 -0.07280 0.05707 -0.01591 -132.05635 590.89849 -630.39174 0.01620 0.00000 0.00000 0.00000 + C 2.58471 2.62011 4.37789 0.02085 0.03273 0.05519 1143.47543 -1575.76545 1021.75432 -0.01318 0.00000 0.00000 0.00000 + C 1.85445 1.76430 0.06267 0.00208 0.02399 -0.01979 -823.88731 177.09824 -341.10554 -0.01422 0.00000 0.00000 0.00000 + C 2.83384 2.65309 0.90328 -0.04318 -0.01242 0.01321 -1874.41388 -838.55614 -1139.10557 -0.00227 0.00000 0.00000 0.00000 + C 1.85566 3.52143 1.69288 -0.03087 -0.00527 0.07220 -490.45719 -807.77190 -775.78677 -0.00522 0.00000 0.00000 0.00000 + C 2.68186 4.43694 2.69085 -0.03722 -0.02081 -0.02314 -1078.92306 490.07932 545.62829 0.02029 0.00000 0.00000 0.00000 + C 3.72988 1.73192 1.88747 -0.05723 0.05845 -0.06173 948.13550 387.51994 826.20974 -0.01482 0.00000 0.00000 0.00000 + C 4.55185 2.71178 2.64558 -0.02989 -0.04430 0.08908 -137.72766 351.52145 1567.48305 0.01225 0.00000 0.00000 0.00000 + C 3.51213 -0.03873 -0.02532 0.04638 0.01769 0.00367 -595.64276 -108.51328 -1445.99711 -0.00498 0.00000 0.00000 0.00000 + C 4.47612 0.87801 0.90884 0.01220 -0.06290 -0.01418 599.13967 245.38354 -380.28178 0.00377 0.00000 0.00000 0.00000 +16 +time= 963.000 (fs) Energy= -92.29598 (Hartree) Temperature= 1216.622 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.07168 3.60702 3.54787 0.03073 0.00768 -0.00884 -1390.70730 -141.31365 -132.65933 0.01273 0.00000 0.00000 0.00000 + C 0.84567 4.50111 4.44577 -0.01447 -0.01700 0.01398 1668.09353 541.31973 -528.97432 -0.00255 0.00000 0.00000 0.00000 + C -0.07312 1.80674 1.81421 0.00966 -0.01925 -0.02194 2537.25932 346.93357 812.70605 0.00132 0.00000 0.00000 0.00000 + C 0.79307 2.66363 2.68674 0.05295 0.03072 -0.02929 1205.84566 -192.54526 -11.57510 -0.00608 0.00000 0.00000 0.00000 + C 1.70978 0.01238 1.74979 0.04444 0.03635 -0.03913 -752.41227 859.63705 -170.69781 0.00679 0.00000 0.00000 0.00000 + C 2.59934 1.00235 2.65187 0.04785 -0.09590 -0.00471 -41.93914 -508.06642 375.62636 -0.00839 0.00000 0.00000 0.00000 + C 1.74438 1.74526 3.55609 -0.05839 0.04603 -0.00467 -432.98725 826.79844 -696.22342 0.01675 0.00000 0.00000 0.00000 + C 2.59700 2.60570 4.39039 0.01497 0.04662 0.04313 1229.74340 -1440.52268 1249.89219 -0.01316 0.00000 0.00000 0.00000 + C 1.84630 1.76706 0.05844 0.00474 0.02154 -0.01758 -815.25420 276.20866 -422.99308 -0.01125 0.00000 0.00000 0.00000 + C 2.81331 2.64419 0.89243 -0.02903 -0.00578 0.02189 -2052.89088 -889.98856 -1084.53412 0.00065 0.00000 0.00000 0.00000 + C 1.84948 3.51313 1.68810 -0.03009 0.00134 0.07233 -618.05172 -829.64445 -477.33131 -0.00529 0.00000 0.00000 0.00000 + C 2.66953 4.44098 2.69535 -0.02342 -0.02265 -0.03652 -1232.75947 403.96945 449.90469 0.01505 0.00000 0.00000 0.00000 + C 3.73700 1.73821 1.89318 -0.06358 0.04611 -0.06361 711.56825 629.11751 570.92854 -0.01804 0.00000 0.00000 0.00000 + C 4.54923 2.71346 2.66494 -0.03102 -0.03368 0.06547 -261.27402 168.27984 1935.76098 0.01071 0.00000 0.00000 0.00000 + C 3.50809 -0.03909 -0.03963 0.04348 0.01562 0.02550 -403.84805 -35.43584 -1430.86650 -0.00405 0.00000 0.00000 0.00000 + C 4.48262 0.87786 0.90445 0.00143 -0.05744 -0.01619 649.61414 -14.74740 -438.96382 0.00479 0.00000 0.00000 0.00000 +16 +time= 964.000 (fs) Energy= -92.30041 (Hartree) Temperature= 1291.820 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08431 3.60592 3.54618 0.03898 0.00405 -0.00766 -1263.71950 -109.64878 -169.16712 0.00711 0.00000 0.00000 0.00000 + C 0.86175 4.50582 4.44106 -0.03008 -0.02014 0.01636 1608.18851 470.93888 -471.10864 -0.00217 0.00000 0.00000 0.00000 + C -0.04735 1.80941 1.82143 -0.00381 -0.02805 -0.02345 2577.14102 267.25019 722.03156 0.00338 0.00000 0.00000 0.00000 + C 0.80731 2.66297 2.68541 0.04305 0.03899 -0.02627 1424.71243 -65.60219 -132.63776 -0.00345 0.00000 0.00000 0.00000 + C 1.70409 0.02248 1.74647 0.05570 0.01854 -0.02502 -568.72796 1009.83245 -332.44791 0.00629 0.00000 0.00000 0.00000 + C 2.60089 0.99330 2.65543 0.04234 -0.08029 -0.01011 155.84198 -904.62934 356.19553 -0.00525 0.00000 0.00000 0.00000 + C 1.73763 1.75543 3.54894 -0.03873 0.03088 0.00618 -674.46800 1017.02052 -715.49478 0.01638 0.00000 0.00000 0.00000 + C 2.60992 2.59322 4.40467 0.00782 0.05903 0.02837 1291.56756 -1247.85068 1428.26237 -0.01267 0.00000 0.00000 0.00000 + C 1.83834 1.77072 0.05348 0.00592 0.01701 -0.01432 -795.71577 365.19992 -495.63805 -0.00860 0.00000 0.00000 0.00000 + C 2.79158 2.63505 0.88250 -0.01450 0.00196 0.02934 -2172.97635 -913.95667 -993.97641 0.00354 0.00000 0.00000 0.00000 + C 1.84206 3.50489 1.68632 -0.02820 0.00721 0.07012 -742.53905 -824.18143 -178.23006 -0.00530 0.00000 0.00000 0.00000 + C 2.65623 4.44408 2.69834 -0.00802 -0.02342 -0.04751 -1329.63623 310.22411 298.97224 0.00949 0.00000 0.00000 0.00000 + C 3.74149 1.74640 1.89626 -0.06793 0.03093 -0.06299 448.62423 819.69559 307.98427 -0.02046 0.00000 0.00000 0.00000 + C 4.54534 2.71375 2.68701 -0.03077 -0.02114 0.03649 -389.59742 28.96620 2206.48759 0.00805 0.00000 0.00000 0.00000 + C 3.50585 -0.03880 -0.05289 0.03897 0.01260 0.04743 -224.13732 29.06616 -1325.38712 -0.00211 0.00000 0.00000 0.00000 + C 4.48917 0.87534 0.89939 -0.01051 -0.04810 -0.01761 655.44185 -252.32494 -505.84570 0.00576 0.00000 0.00000 0.00000 +16 +time= 965.000 (fs) Energy= -92.30114 (Hartree) Temperature= 1327.646 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09534 3.60499 3.54417 0.04605 -0.00052 -0.00512 -1102.61607 -92.92874 -200.65929 0.00170 0.00000 0.00000 0.00000 + C 0.87659 4.50970 4.43703 -0.04347 -0.02130 0.01727 1483.78464 387.65540 -403.32251 -0.00184 0.00000 0.00000 0.00000 + C -0.02173 1.81092 1.82768 -0.01683 -0.03485 -0.02488 2561.32064 151.27414 625.25295 0.00486 0.00000 0.00000 0.00000 + C 0.82334 2.66392 2.68300 0.03055 0.04545 -0.02305 1602.65982 95.57283 -241.10422 -0.00053 0.00000 0.00000 0.00000 + C 1.70071 0.03334 1.74211 0.06547 -0.00031 -0.00821 -338.50885 1086.46694 -435.71635 0.00522 0.00000 0.00000 0.00000 + C 2.60420 0.98094 2.65858 0.03426 -0.05957 -0.01561 330.82577 -1236.59175 314.55406 -0.00153 0.00000 0.00000 0.00000 + C 1.72928 1.76688 3.54204 -0.01528 0.01269 0.01640 -834.67167 1144.69394 -689.76297 0.01522 0.00000 0.00000 0.00000 + C 2.62316 2.58319 4.42013 -0.00007 0.06902 0.01263 1323.85698 -1003.80156 1545.71288 -0.01180 0.00000 0.00000 0.00000 + C 1.83063 1.77507 0.04793 0.00569 0.01044 -0.01023 -771.30980 435.52040 -554.67551 -0.00574 0.00000 0.00000 0.00000 + C 2.76925 2.62599 0.87377 0.00007 0.01029 0.03566 -2232.97058 -905.88776 -872.49666 0.00611 0.00000 0.00000 0.00000 + C 1.83347 3.49695 1.68744 -0.02497 0.01247 0.06544 -859.18057 -794.40126 111.85958 -0.00534 0.00000 0.00000 0.00000 + C 2.64260 4.44622 2.69937 0.00810 -0.02350 -0.05534 -1362.86586 213.37878 102.68767 0.00386 0.00000 0.00000 0.00000 + C 3.74316 1.75588 1.89673 -0.07009 0.01437 -0.06023 167.72028 947.58126 47.72498 -0.02211 0.00000 0.00000 0.00000 + C 4.54017 2.71317 2.71058 -0.02988 -0.00840 0.00443 -516.87845 -58.45987 2357.51821 0.00469 0.00000 0.00000 0.00000 + C 3.50522 -0.03799 -0.06418 0.03308 0.00944 0.06809 -63.08397 81.13107 -1129.10079 0.00072 0.00000 0.00000 0.00000 + C 4.49529 0.87082 0.89360 -0.02283 -0.03595 -0.01826 611.91769 -451.20383 -578.47204 0.00652 0.00000 0.00000 0.00000 +16 +time= 966.000 (fs) Energy= -92.29761 (Hartree) Temperature= 1309.129 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10446 3.60404 3.54196 0.05196 -0.00564 -0.00127 -912.17747 -95.01209 -221.55087 -0.00331 0.00000 0.00000 0.00000 + C 0.88963 4.51270 4.43371 -0.05405 -0.02103 0.01687 1304.08046 299.65329 -331.65506 -0.00198 0.00000 0.00000 0.00000 + C 0.00318 1.81100 1.83291 -0.02861 -0.03897 -0.02616 2491.78333 7.23690 522.64767 0.00591 0.00000 0.00000 0.00000 + C 0.84063 2.66676 2.67964 0.01576 0.04927 -0.01950 1729.00321 283.52521 -336.14223 0.00241 0.00000 0.00000 0.00000 + C 1.70003 0.04419 1.73742 0.07341 -0.01837 0.00914 -67.76418 1085.22836 -469.41826 0.00375 0.00000 0.00000 0.00000 + C 2.60893 0.96611 2.66108 0.02448 -0.03547 -0.02138 472.50410 -1482.82063 250.28806 0.00272 0.00000 0.00000 0.00000 + C 1.72031 1.77885 3.53582 0.00987 -0.00694 0.02568 -897.82497 1197.19777 -621.71849 0.01355 0.00000 0.00000 0.00000 + C 2.63639 2.57600 4.43611 -0.00798 0.07605 -0.00259 1323.62117 -718.36787 1598.18004 -0.01098 0.00000 0.00000 0.00000 + C 1.82315 1.77986 0.04197 0.00439 0.00218 -0.00576 -747.74213 478.75926 -596.69729 -0.00229 0.00000 0.00000 0.00000 + C 2.74693 2.61736 0.86652 0.01440 0.01869 0.04103 -2232.65289 -863.26945 -724.78269 0.00814 0.00000 0.00000 0.00000 + C 1.82384 3.48952 1.69127 -0.02021 0.01745 0.05815 -962.37233 -742.78116 382.66308 -0.00532 0.00000 0.00000 0.00000 + C 2.62931 4.44738 2.69811 0.02377 -0.02321 -0.05946 -1329.34367 116.28014 -125.86229 -0.00183 0.00000 0.00000 0.00000 + C 3.74194 1.76595 1.89472 -0.07006 -0.00221 -0.05572 -122.01353 1007.04260 -201.03185 -0.02343 0.00000 0.00000 0.00000 + C 4.53377 2.71223 2.73434 -0.02888 0.00292 -0.02811 -640.37805 -93.11262 2376.11096 0.00143 0.00000 0.00000 0.00000 + C 3.50595 -0.03678 -0.07265 0.02610 0.00686 0.08610 73.72069 120.20831 -847.33344 0.00430 0.00000 0.00000 0.00000 + C 4.50047 0.86483 0.88707 -0.03477 -0.02225 -0.01793 517.55628 -599.76802 -653.69735 0.00694 0.00000 0.00000 0.00000 +16 +time= 967.000 (fs) Energy= -92.29056 (Hartree) Temperature= 1237.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11143 3.60286 3.53969 0.05671 -0.01072 0.00353 -697.23511 -118.14229 -226.55050 -0.00772 0.00000 0.00000 0.00000 + C 0.90043 4.51483 4.43110 -0.06128 -0.02024 0.01541 1080.71009 212.85759 -261.66349 -0.00244 0.00000 0.00000 0.00000 + C 0.02692 1.80946 1.83706 -0.03898 -0.03992 -0.02733 2373.60670 -153.71005 414.71597 0.00641 0.00000 0.00000 0.00000 + C 0.85857 2.67163 2.67547 -0.00073 0.04970 -0.01525 1794.27655 487.40020 -416.54885 0.00502 0.00000 0.00000 0.00000 + C 1.70239 0.05429 1.73311 0.07863 -0.03403 0.02515 235.84400 1009.44475 -431.39103 0.00205 0.00000 0.00000 0.00000 + C 2.61467 0.94982 2.66270 0.01414 -0.00980 -0.02716 573.84569 -1629.31754 162.13849 0.00717 0.00000 0.00000 0.00000 + C 1.71174 1.79053 3.53067 0.03451 -0.02611 0.03356 -856.91294 1168.67040 -515.31000 0.01170 0.00000 0.00000 0.00000 + C 2.64930 2.57197 4.45199 -0.01536 0.07985 -0.01626 1290.73582 -403.76016 1587.70452 -0.01045 0.00000 0.00000 0.00000 + C 1.81586 1.78474 0.03576 0.00240 -0.00706 -0.00140 -729.48174 487.95924 -620.27263 0.00152 0.00000 0.00000 0.00000 + C 2.72520 2.60950 0.86097 0.02812 0.02659 0.04551 -2173.00635 -785.81728 -554.89055 0.00953 0.00000 0.00000 0.00000 + C 1.81338 3.48282 1.69750 -0.01386 0.02247 0.04817 -1045.82283 -670.44704 623.31464 -0.00522 0.00000 0.00000 0.00000 + C 2.61700 4.44759 2.69440 0.03814 -0.02263 -0.05958 -1230.96387 20.50706 -371.47258 -0.00730 0.00000 0.00000 0.00000 + C 3.73783 1.77593 1.89041 -0.06804 -0.01763 -0.04996 -411.57284 998.06116 -431.19509 -0.02453 0.00000 0.00000 0.00000 + C 4.52617 2.71143 2.75694 -0.02775 0.01188 -0.05873 -759.68500 -80.86948 2260.12140 -0.00118 0.00000 0.00000 0.00000 + C 3.50777 -0.03530 -0.07756 0.01828 0.00534 0.10028 181.75268 148.75555 -491.12007 0.00847 0.00000 0.00000 0.00000 + C 4.50420 0.85791 0.87979 -0.04536 -0.00823 -0.01638 373.90915 -691.59209 -727.58024 0.00697 0.00000 0.00000 0.00000 +16 +time= 968.000 (fs) Energy= -92.28183 (Hartree) Temperature= 1129.968 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11606 3.60124 3.53758 0.06015 -0.01511 0.00860 -462.63736 -162.33463 -211.83384 -0.01131 0.00000 0.00000 0.00000 + C 0.90871 4.51612 4.42912 -0.06472 -0.01980 0.01340 827.44851 129.32920 -197.83284 -0.00285 0.00000 0.00000 0.00000 + C 0.04905 1.80627 1.84008 -0.04782 -0.03779 -0.02830 2212.53657 -318.62028 301.84382 0.00619 0.00000 0.00000 0.00000 + C 0.87649 2.67856 2.67068 -0.01802 0.04601 -0.00966 1791.38290 693.04868 -479.50673 0.00734 0.00000 0.00000 0.00000 + C 1.70800 0.06298 1.72983 0.08025 -0.04641 0.03838 561.04214 868.86985 -327.28332 0.00024 0.00000 0.00000 0.00000 + C 2.62099 0.93312 2.66320 0.00444 0.01531 -0.03226 632.41412 -1669.69976 49.94116 0.01138 0.00000 0.00000 0.00000 + C 1.70460 1.80114 3.52690 0.05645 -0.04287 0.03938 -714.10745 1060.85850 -376.42633 0.00990 0.00000 0.00000 0.00000 + C 2.66157 2.57123 4.46719 -0.02165 0.08025 -0.02748 1227.32925 -73.46883 1520.59352 -0.01048 0.00000 0.00000 0.00000 + C 1.80866 1.78933 0.02951 0.00010 -0.01621 0.00220 -719.44564 458.89885 -625.93670 0.00532 0.00000 0.00000 0.00000 + C 2.70463 2.60274 0.85731 0.04058 0.03323 0.04889 -2056.61221 -675.75710 -366.61871 0.01001 0.00000 0.00000 0.00000 + C 1.80235 3.47704 1.70573 -0.00601 0.02792 0.03551 -1103.02495 -577.39820 822.57413 -0.00489 0.00000 0.00000 0.00000 + C 2.60627 4.44686 2.68822 0.05047 -0.02170 -0.05569 -1073.14096 -72.89890 -617.69315 -0.01226 0.00000 0.00000 0.00000 + C 3.73090 1.78518 1.88403 -0.06450 -0.03096 -0.04350 -692.79375 925.32348 -637.64213 -0.02554 0.00000 0.00000 0.00000 + C 4.51743 2.71111 2.77712 -0.02607 0.01797 -0.08557 -874.28863 -31.61881 2017.41271 -0.00251 0.00000 0.00000 0.00000 + C 3.51034 -0.03359 -0.07833 0.00992 0.00489 0.10956 257.42552 170.96340 -76.38382 0.01286 0.00000 0.00000 0.00000 + C 4.50607 0.85066 0.87184 -0.05383 0.00494 -0.01341 186.47194 -725.49546 -795.20777 0.00660 0.00000 0.00000 0.00000 +16 +time= 969.000 (fs) Energy= -92.27378 (Hartree) Temperature= 1015.570 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11820 3.59899 3.53581 0.06200 -0.01820 0.01319 -213.89322 -224.71539 -176.27615 -0.01418 0.00000 0.00000 0.00000 + C 0.91431 4.51659 4.42769 -0.06419 -0.02053 0.01121 559.93796 47.53498 -142.46203 -0.00290 0.00000 0.00000 0.00000 + C 0.06919 1.80153 1.84193 -0.05524 -0.03291 -0.02908 2014.90245 -474.79931 184.83965 0.00533 0.00000 0.00000 0.00000 + C 0.89366 2.68740 2.66548 -0.03501 0.03761 -0.00192 1716.94660 883.35793 -519.47838 0.00946 0.00000 0.00000 0.00000 + C 1.71693 0.06975 1.72815 0.07744 -0.05497 0.04777 892.89199 677.06749 -168.60941 -0.00142 0.00000 0.00000 0.00000 + C 2.62750 0.91706 2.66237 -0.00342 0.03784 -0.03562 650.85360 -1606.31132 -83.45533 0.01514 0.00000 0.00000 0.00000 + C 1.69979 1.80998 3.52477 0.07399 -0.05546 0.04252 -480.65943 883.71025 -213.62610 0.00821 0.00000 0.00000 0.00000 + C 2.67295 2.57381 4.48126 -0.02636 0.07733 -0.03580 1137.87335 258.42077 1406.96972 -0.01111 0.00000 0.00000 0.00000 + C 1.80147 1.79325 0.02334 -0.00214 -0.02421 0.00459 -718.96118 391.97758 -616.86281 0.00858 0.00000 0.00000 0.00000 + C 2.68574 2.59736 0.85566 0.05087 0.03795 0.05079 -1888.77324 -538.28401 -164.48425 0.00956 0.00000 0.00000 0.00000 + C 1.79108 3.47242 1.71542 0.00308 0.03408 0.02031 -1127.79190 -461.86660 969.37810 -0.00410 0.00000 0.00000 0.00000 + C 2.59763 4.44523 2.67974 0.06018 -0.02034 -0.04804 -864.39724 -162.52802 -847.97153 -0.01662 0.00000 0.00000 0.00000 + C 3.72131 1.79316 1.87586 -0.06000 -0.04141 -0.03696 -959.40475 797.40812 -817.51087 -0.02632 0.00000 0.00000 0.00000 + C 4.50761 2.71154 2.79375 -0.02331 0.02102 -0.10725 -982.01611 42.75734 1663.61699 -0.00258 0.00000 0.00000 0.00000 + C 3.51333 -0.03167 -0.07456 0.00137 0.00534 0.11310 298.50120 191.27646 376.57923 0.01707 0.00000 0.00000 0.00000 + C 4.50571 0.84361 0.86333 -0.05941 0.01663 -0.00869 -36.01008 -705.00627 -850.64685 0.00588 0.00000 0.00000 0.00000 +16 +time= 970.000 (fs) Energy= -92.26863 (Hartree) Temperature= 925.648 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11778 3.59599 3.53459 0.06205 -0.01940 0.01661 42.49750 -299.90270 -121.77274 -0.01632 0.00000 0.00000 0.00000 + C 0.91725 4.51622 4.42673 -0.05978 -0.02289 0.00914 294.57490 -37.28476 -96.15256 -0.00244 0.00000 0.00000 0.00000 + C 0.08706 1.79542 1.84257 -0.06143 -0.02563 -0.02949 1786.55952 -610.79750 64.59040 0.00392 0.00000 0.00000 0.00000 + C 0.90938 2.69779 2.66021 -0.05083 0.02425 0.00855 1572.21916 1038.89466 -527.44112 0.01135 0.00000 0.00000 0.00000 + C 1.72906 0.07425 1.72844 0.06971 -0.05979 0.05278 1213.09238 449.83409 28.88026 -0.00255 0.00000 0.00000 0.00000 + C 2.63387 0.90256 2.66006 -0.00850 0.05628 -0.03606 636.74766 -1449.80475 -230.75363 0.01837 0.00000 0.00000 0.00000 + C 1.69804 1.81653 3.52439 0.08597 -0.06270 0.04242 -174.71448 654.45491 -37.86601 0.00639 0.00000 0.00000 0.00000 + C 2.68324 2.57960 4.49385 -0.02907 0.07125 -0.04093 1028.93221 578.21436 1258.91921 -0.01194 0.00000 0.00000 0.00000 + C 1.79420 1.79617 0.01736 -0.00398 -0.02993 0.00556 -727.78604 291.95753 -597.93332 0.01097 0.00000 0.00000 0.00000 + C 2.66896 2.59355 0.85612 0.05836 0.04045 0.05083 -1678.39532 -381.31502 45.47864 0.00825 0.00000 0.00000 0.00000 + C 1.77993 3.46921 1.72595 0.01318 0.04102 0.00298 -1115.00419 -320.90439 1053.33387 -0.00253 0.00000 0.00000 0.00000 + C 2.59147 4.44277 2.66927 0.06694 -0.01830 -0.03709 -615.53601 -246.56417 -1046.62627 -0.02038 0.00000 0.00000 0.00000 + C 3.70923 1.79942 1.86616 -0.05499 -0.04856 -0.03085 -1207.44621 626.25544 -970.36913 -0.02656 0.00000 0.00000 0.00000 + C 4.49682 2.71284 2.80595 -0.01910 0.02119 -0.12253 -1078.36355 129.73835 1220.14573 -0.00193 0.00000 0.00000 0.00000 + C 3.51637 -0.02954 -0.06612 -0.00689 0.00621 0.11035 304.22124 213.43184 844.17459 0.02051 0.00000 0.00000 0.00000 + C 4.50289 0.83724 0.85447 -0.06158 0.02651 -0.00210 -281.59878 -636.20788 -886.60792 0.00491 0.00000 0.00000 0.00000 +16 +time= 971.000 (fs) Energy= -92.26769 (Hartree) Temperature= 884.297 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.11478 3.59219 3.53406 0.06001 -0.01841 0.01838 299.01637 -380.08863 -53.12274 -0.01769 0.00000 0.00000 0.00000 + C 0.91773 4.51490 4.42615 -0.05179 -0.02684 0.00728 47.41431 -131.90652 -58.41802 -0.00142 0.00000 0.00000 0.00000 + C 0.10239 1.78825 1.84200 -0.06664 -0.01653 -0.02934 1532.55855 -716.77404 -57.39691 0.00216 0.00000 0.00000 0.00000 + C 0.92300 2.70918 2.65529 -0.06441 0.00650 0.02152 1362.03945 1139.15239 -492.13960 0.01279 0.00000 0.00000 0.00000 + C 1.74407 0.07627 1.73091 0.05689 -0.06132 0.05328 1501.29539 202.65401 247.06804 -0.00302 0.00000 0.00000 0.00000 + C 2.63988 0.89039 2.65626 -0.01030 0.06973 -0.03273 601.59194 -1217.09778 -379.87383 0.02086 0.00000 0.00000 0.00000 + C 1.69985 1.82048 3.52576 0.09195 -0.06428 0.03898 180.70829 395.20675 137.48184 0.00434 0.00000 0.00000 0.00000 + C 2.69233 2.58832 4.50475 -0.02966 0.06221 -0.04298 908.74076 872.81740 1089.64411 -0.01252 0.00000 0.00000 0.00000 + C 1.78675 1.79785 0.01161 -0.00523 -0.03270 0.00510 -744.24923 168.22635 -574.96922 0.01261 0.00000 0.00000 0.00000 + C 2.65459 2.59141 0.85867 0.06269 0.04053 0.04852 -1437.12204 -214.05898 255.59630 0.00616 0.00000 0.00000 0.00000 + C 1.76932 3.46770 1.73661 0.02370 0.04837 -0.01567 -1060.51813 -151.28246 1065.60160 -0.00042 0.00000 0.00000 0.00000 + C 2.58808 4.43954 2.65727 0.07046 -0.01540 -0.02350 -338.78668 -322.22192 -1200.00712 -0.02344 0.00000 0.00000 0.00000 + C 3.69488 1.80368 1.85518 -0.04966 -0.05230 -0.02535 -1434.82455 425.47877 -1097.97446 -0.02588 0.00000 0.00000 0.00000 + C 4.48525 2.71501 2.81309 -0.01348 0.01878 -0.13075 -1157.36949 217.37145 713.50329 -0.00106 0.00000 0.00000 0.00000 + C 3.51913 -0.02715 -0.05312 -0.01447 0.00695 0.10072 275.72976 239.11804 1300.35819 0.02278 0.00000 0.00000 0.00000 + C 4.49753 0.83198 0.84551 -0.05999 0.03462 0.00633 -536.22471 -526.59483 -895.35148 0.00375 0.00000 0.00000 0.00000 +16 +time= 972.000 (fs) Energy= -92.27112 (Hartree) Temperature= 901.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10931 3.58763 3.53429 0.05585 -0.01536 0.01837 547.12233 -456.18972 22.90603 -0.01839 0.00000 0.00000 0.00000 + C 0.91606 4.51247 4.42587 -0.04089 -0.03188 0.00552 -166.73677 -242.84823 -28.24546 0.00011 0.00000 0.00000 0.00000 + C 0.11496 1.78040 1.84021 -0.07096 -0.00623 -0.02831 1257.00924 -785.08494 -178.63589 0.00017 0.00000 0.00000 0.00000 + C 0.93395 2.72084 2.65126 -0.07447 -0.01406 0.03596 1095.70716 1166.05137 -403.09969 0.01382 0.00000 0.00000 0.00000 + C 1.76144 0.07576 1.73558 0.03937 -0.06004 0.04958 1736.48724 -50.85368 467.39328 -0.00278 0.00000 0.00000 0.00000 + C 2.64547 0.88110 2.65111 -0.00878 0.07795 -0.02530 558.99568 -928.77802 -515.15922 0.02246 0.00000 0.00000 0.00000 + C 1.70546 1.82177 3.52875 0.09207 -0.06058 0.03269 560.87200 129.45169 298.70077 0.00195 0.00000 0.00000 0.00000 + C 2.70019 2.59963 4.51387 -0.02822 0.05043 -0.04216 786.08245 1130.06486 912.01563 -0.01245 0.00000 0.00000 0.00000 + C 1.77910 1.79818 0.00607 -0.00575 -0.03235 0.00349 -765.87359 33.05565 -553.84833 0.01364 0.00000 0.00000 0.00000 + C 2.64281 2.59094 0.86324 0.06360 0.03839 0.04354 -1177.94609 -46.45145 456.24739 0.00356 0.00000 0.00000 0.00000 + C 1.75970 3.46819 1.74662 0.03375 0.05536 -0.03422 -962.55186 48.75030 1000.86460 0.00181 0.00000 0.00000 0.00000 + C 2.58761 4.43569 2.64430 0.07073 -0.01149 -0.00808 -47.46380 -385.88224 -1297.11470 -0.02564 0.00000 0.00000 0.00000 + C 3.67848 1.80577 1.84315 -0.04401 -0.05272 -0.02059 -1640.17658 209.25143 -1202.73448 -0.02413 0.00000 0.00000 0.00000 + C 4.47312 2.71796 2.81482 -0.00665 0.01433 -0.13161 -1213.12791 295.03112 172.96638 -0.00055 0.00000 0.00000 0.00000 + C 3.52129 -0.02447 -0.03595 -0.02094 0.00694 0.08406 215.87526 267.87982 1716.86185 0.02386 0.00000 0.00000 0.00000 + C 4.48969 0.82814 0.83682 -0.05458 0.04118 0.01641 -784.27475 -383.44793 -869.11816 0.00255 0.00000 0.00000 0.00000 +16 +time= 973.000 (fs) Energy= -92.27802 (Hartree) Temperature= 971.740 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.10153 3.58243 3.53528 0.04973 -0.01062 0.01699 778.00290 -519.66422 99.01662 -0.01862 0.00000 0.00000 0.00000 + C 0.91270 4.50873 4.42581 -0.02787 -0.03712 0.00366 -335.82343 -374.60998 -5.23879 0.00207 0.00000 0.00000 0.00000 + C 0.12459 1.77229 1.83726 -0.07440 0.00457 -0.02613 963.57831 -810.80258 -295.52029 -0.00202 0.00000 0.00000 0.00000 + C 0.94183 2.73192 2.64871 -0.07993 -0.03525 0.04986 787.76961 1107.95341 -254.25155 0.01459 0.00000 0.00000 0.00000 + C 1.78043 0.07277 1.74231 0.01813 -0.05652 0.04239 1899.24584 -299.07405 672.54898 -0.00197 0.00000 0.00000 0.00000 + C 2.65070 0.87504 2.64492 -0.00451 0.08097 -0.01417 522.66292 -606.45893 -619.58221 0.02304 0.00000 0.00000 0.00000 + C 1.71487 1.82056 3.53309 0.08686 -0.05250 0.02449 941.50951 -120.97568 434.04245 -0.00083 0.00000 0.00000 0.00000 + C 2.70688 2.61301 4.52124 -0.02506 0.03609 -0.03891 669.38180 1338.61376 737.86062 -0.01151 0.00000 0.00000 0.00000 + C 1.77120 1.79717 0.00068 -0.00546 -0.02910 0.00107 -789.68160 -100.65109 -539.24241 0.01398 0.00000 0.00000 0.00000 + C 2.63366 2.59207 0.86960 0.06122 0.03444 0.03574 -915.02350 112.30552 636.41940 0.00086 0.00000 0.00000 0.00000 + C 1.75147 3.47096 1.75521 0.04191 0.06081 -0.05064 -823.03879 277.65306 859.55149 0.00373 0.00000 0.00000 0.00000 + C 2.59006 4.43135 2.63100 0.06788 -0.00657 0.00830 244.94048 -433.35501 -1330.34298 -0.02671 0.00000 0.00000 0.00000 + C 3.66026 1.80568 1.83027 -0.03785 -0.04994 -0.01639 -1822.16036 -8.69042 -1287.70468 -0.02124 0.00000 0.00000 0.00000 + C 4.46071 2.72150 2.81111 0.00071 0.00827 -0.12532 -1240.66513 354.30352 -371.02529 -0.00074 0.00000 0.00000 0.00000 + C 3.52258 -0.02150 -0.01530 -0.02578 0.00582 0.06075 129.26009 296.60503 2064.59136 0.02388 0.00000 0.00000 0.00000 + C 4.47959 0.82601 0.82881 -0.04540 0.04655 0.02757 -1009.95866 -213.15234 -801.12272 0.00148 0.00000 0.00000 0.00000 +16 +time= 974.000 (fs) Energy= -92.28681 (Hartree) Temperature= 1077.991 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.09170 3.57680 3.53698 0.04206 -0.00488 0.01469 983.58881 -563.53874 169.44732 -0.01832 0.00000 0.00000 0.00000 + C 0.90819 4.50345 4.42591 -0.01370 -0.04160 0.00155 -451.11501 -528.07392 10.07970 0.00421 0.00000 0.00000 0.00000 + C 0.13115 1.76437 1.83322 -0.07663 0.01503 -0.02275 655.91441 -791.88990 -403.37755 -0.00413 0.00000 0.00000 0.00000 + C 0.94641 2.74154 2.64824 -0.07969 -0.05454 0.06060 457.25221 962.22896 -47.92491 0.01491 0.00000 0.00000 0.00000 + C 1.80017 0.06745 1.75079 -0.00535 -0.05106 0.03270 1974.17094 -532.73358 847.99789 -0.00095 0.00000 0.00000 0.00000 + C 2.65574 0.87232 2.63814 0.00164 0.07904 -0.00036 503.95840 -271.65126 -677.96058 0.02270 0.00000 0.00000 0.00000 + C 1.72788 1.81718 3.53845 0.07697 -0.04137 0.01543 1300.57716 -337.99965 535.50147 -0.00384 0.00000 0.00000 0.00000 + C 2.71254 2.62789 4.52702 -0.02072 0.01938 -0.03372 565.73245 1487.85755 577.17912 -0.00967 0.00000 0.00000 0.00000 + C 1.76308 1.79496 -0.00467 -0.00438 -0.02371 -0.00187 -812.28484 -220.92932 -534.63863 0.01382 0.00000 0.00000 0.00000 + C 2.62704 2.59461 0.87744 0.05576 0.02928 0.02507 -661.95047 254.70512 784.37367 -0.00177 0.00000 0.00000 0.00000 + C 1.74497 3.47626 1.76172 0.04681 0.06329 -0.06270 -649.81864 529.08666 650.36798 0.00517 0.00000 0.00000 0.00000 + C 2.59531 4.42675 2.61804 0.06206 -0.00074 0.02467 525.53575 -460.49505 -1295.84849 -0.02676 0.00000 0.00000 0.00000 + C 3.64047 1.80353 1.81672 -0.03081 -0.04419 -0.01249 -1978.69891 -215.14230 -1355.25985 -0.01723 0.00000 0.00000 0.00000 + C 4.44833 2.72539 2.80222 0.00787 0.00119 -0.11254 -1237.77191 388.53083 -888.95389 -0.00169 0.00000 0.00000 0.00000 + C 3.52281 -0.01830 0.00786 -0.02863 0.00369 0.03183 22.61031 320.69777 2315.96316 0.02309 0.00000 0.00000 0.00000 + C 4.46761 0.82580 0.82194 -0.03302 0.05104 0.03921 -1197.70065 -20.65317 -686.94641 0.00044 0.00000 0.00000 0.00000 +16 +time= 975.000 (fs) Energy= -92.29564 (Hartree) Temperature= 1197.060 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.08012 3.57096 3.53928 0.03323 0.00103 0.01232 1157.44322 -583.66869 230.37150 -0.01737 0.00000 0.00000 0.00000 + C 0.90311 4.49645 4.42608 0.00062 -0.04429 -0.00077 -507.80613 -700.03360 16.65031 0.00628 0.00000 0.00000 0.00000 + C 0.13454 1.75707 1.82825 -0.07713 0.02438 -0.01826 339.02858 -729.70680 -497.27766 -0.00579 0.00000 0.00000 0.00000 + C 0.94768 2.74891 2.65026 -0.07314 -0.06967 0.06591 127.69962 736.78128 202.78537 0.01440 0.00000 0.00000 0.00000 + C 1.81969 0.06001 1.76062 -0.02930 -0.04373 0.02177 1951.98960 -743.79975 983.38252 0.00018 0.00000 0.00000 0.00000 + C 2.66085 0.87287 2.63134 0.00834 0.07248 0.01459 510.67485 55.17728 -679.27110 0.02153 0.00000 0.00000 0.00000 + C 1.74407 1.81209 3.54444 0.06328 -0.02839 0.00671 1618.76851 -509.00148 599.47789 -0.00691 0.00000 0.00000 0.00000 + C 2.71734 2.64357 4.53140 -0.01583 0.00073 -0.02709 480.01179 1568.03358 437.94648 -0.00717 0.00000 0.00000 0.00000 + C 1.75477 1.79177 -0.01009 -0.00246 -0.01709 -0.00500 -830.45381 -318.92957 -542.20211 0.01338 0.00000 0.00000 0.00000 + C 2.62273 2.59837 0.88633 0.04745 0.02357 0.01185 -431.47717 375.81420 888.21781 -0.00415 0.00000 0.00000 0.00000 + C 1.74040 3.48416 1.76563 0.04732 0.06176 -0.06858 -456.35496 790.80171 391.30315 0.00608 0.00000 0.00000 0.00000 + C 2.60313 4.42211 2.60610 0.05358 0.00570 0.04011 782.04465 -463.53268 -1193.68012 -0.02603 0.00000 0.00000 0.00000 + C 3.61941 1.79955 1.80265 -0.02256 -0.03572 -0.00845 -2106.13572 -397.82789 -1406.72669 -0.01230 0.00000 0.00000 0.00000 + C 4.43628 2.72932 2.78868 0.01440 -0.00662 -0.09444 -1205.31545 393.47664 -1354.06259 -0.00344 0.00000 0.00000 0.00000 + C 3.52185 -0.01494 0.03234 -0.02920 0.00102 -0.00121 -95.82939 335.99100 2447.73003 0.02185 0.00000 0.00000 0.00000 + C 4.45427 0.82771 0.81670 -0.01815 0.05461 0.05036 -1334.28818 190.42478 -524.64479 -0.00055 0.00000 0.00000 0.00000 +16 +time= 976.000 (fs) Energy= -92.30280 (Hartree) Temperature= 1304.932 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.06718 3.56517 3.54209 0.02373 0.00645 0.01048 1294.73156 -579.34727 281.37101 -0.01589 0.00000 0.00000 0.00000 + C 0.89806 4.48762 4.42622 0.01412 -0.04449 -0.00293 -505.36528 -883.10191 13.50364 0.00804 0.00000 0.00000 0.00000 + C 0.13474 1.75079 1.82252 -0.07540 0.03194 -0.01295 20.01133 -628.85688 -572.72368 -0.00681 0.00000 0.00000 0.00000 + C 0.94593 2.75340 2.65502 -0.06059 -0.07918 0.06442 -174.81162 448.80315 475.32081 0.01292 0.00000 0.00000 0.00000 + C 1.83800 0.05076 1.77135 -0.05189 -0.03454 0.01083 1830.72789 -924.52470 1073.44853 0.00123 0.00000 0.00000 0.00000 + C 2.66630 0.87642 2.62515 0.01432 0.06164 0.02895 545.05505 354.90378 -618.92353 0.01983 0.00000 0.00000 0.00000 + C 1.76287 1.80583 3.55071 0.04656 -0.01463 -0.00072 1880.27467 -626.31104 627.27301 -0.00988 0.00000 0.00000 0.00000 + C 2.72149 2.65928 4.53466 -0.01115 -0.01933 -0.01969 414.43768 1571.10469 326.00361 -0.00410 0.00000 0.00000 0.00000 + C 1.74636 1.78788 -0.01572 0.00019 -0.01022 -0.00800 -840.73015 -389.54228 -562.81733 0.01278 0.00000 0.00000 0.00000 + C 2.62037 2.60310 0.89570 0.03682 0.01801 -0.00345 -235.42980 473.34539 937.23801 -0.00595 0.00000 0.00000 0.00000 + C 1.73780 3.49463 1.76671 0.04316 0.05579 -0.06730 -260.82326 1046.20251 107.80032 0.00642 0.00000 0.00000 0.00000 + C 2.61317 4.41771 2.59583 0.04278 0.01243 0.05369 1003.47136 -439.89902 -1027.78769 -0.02474 0.00000 0.00000 0.00000 + C 3.59742 1.79410 1.78824 -0.01276 -0.02463 -0.00408 -2199.51718 -545.45812 -1441.62863 -0.00738 0.00000 0.00000 0.00000 + C 4.42482 2.73298 2.77123 0.01986 -0.01490 -0.07259 -1145.90035 366.16069 -1744.49526 -0.00600 0.00000 0.00000 0.00000 + C 3.51968 -0.01153 0.05676 -0.02738 -0.00130 -0.03607 -216.68896 340.25451 2442.78270 0.02042 0.00000 0.00000 0.00000 + C 4.44017 0.83187 0.81353 -0.00188 0.05685 0.05979 -1409.44294 416.26650 -316.36552 -0.00089 0.00000 0.00000 0.00000 +16 +time= 977.000 (fs) Energy= -92.30697 (Hartree) Temperature= 1381.119 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.05325 3.55964 3.54534 0.01394 0.01077 0.00955 1392.72867 -552.66361 324.59456 -0.01399 0.00000 0.00000 0.00000 + C 0.89359 4.47695 4.42623 0.02595 -0.04173 -0.00451 -447.13343 -1067.00150 1.28210 0.00937 0.00000 0.00000 0.00000 + C 0.13182 1.74582 1.81626 -0.07094 0.03716 -0.00723 -291.86282 -496.76921 -626.35000 -0.00702 0.00000 0.00000 0.00000 + C 0.94168 2.75461 2.66243 -0.04318 -0.08284 0.05612 -425.43420 121.46208 741.57986 0.01069 0.00000 0.00000 0.00000 + C 1.85416 0.04009 1.78253 -0.07140 -0.02340 0.00084 1616.04460 -1067.31060 1118.14642 0.00171 0.00000 0.00000 0.00000 + C 2.67234 0.88252 2.62016 0.01840 0.04693 0.04129 604.13497 609.78110 -499.32139 0.01804 0.00000 0.00000 0.00000 + C 1.78360 1.79896 3.55695 0.02772 -0.00094 -0.00628 2072.64236 -686.78959 624.20013 -0.01264 0.00000 0.00000 0.00000 + C 2.72517 2.67419 4.53710 -0.00746 -0.03978 -0.01224 368.22081 1491.22893 244.47690 -0.00104 0.00000 0.00000 0.00000 + C 1.73796 1.78356 -0.02168 0.00347 -0.00391 -0.01055 -840.05259 -431.75530 -595.98194 0.01208 0.00000 0.00000 0.00000 + C 2.61954 2.60858 0.90493 0.02430 0.01318 -0.02026 -83.31699 547.84616 922.85808 -0.00676 0.00000 0.00000 0.00000 + C 1.73697 3.50739 1.76500 0.03516 0.04593 -0.05907 -82.50233 1276.89850 -170.56556 0.00616 0.00000 0.00000 0.00000 + C 2.62497 4.41383 2.58777 0.03007 0.01899 0.06465 1180.20108 -388.48374 -805.91206 -0.02272 0.00000 0.00000 0.00000 + C 3.57489 1.78762 1.77365 -0.00137 -0.01157 0.00080 -2252.39750 -647.26764 -1458.58119 -0.00324 0.00000 0.00000 0.00000 + C 4.41418 2.73603 2.75079 0.02407 -0.02335 -0.04886 -1063.91102 304.59070 -2044.72183 -0.00922 0.00000 0.00000 0.00000 + C 3.51638 -0.00818 0.07970 -0.02296 -0.00242 -0.06996 -330.03429 334.90639 2293.56349 0.01883 0.00000 0.00000 0.00000 + C 4.42600 0.83838 0.81284 0.01464 0.05706 0.06618 -1417.32731 651.32732 -69.26760 -0.00026 0.00000 0.00000 0.00000 +16 +time= 978.000 (fs) Energy= -92.30751 (Hartree) Temperature= 1412.391 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.03875 3.55456 3.54898 0.00413 0.01372 0.00968 1450.24993 -508.14102 363.94611 -0.01177 0.00000 0.00000 0.00000 + C 0.89019 4.46455 4.42605 0.03553 -0.03583 -0.00496 -339.95165 -1239.56149 -17.50245 0.00984 0.00000 0.00000 0.00000 + C 0.12597 1.74239 1.80969 -0.06348 0.03969 -0.00140 -585.26830 -343.13005 -656.36504 -0.00633 0.00000 0.00000 0.00000 + C 0.93564 2.75240 2.67217 -0.02308 -0.08135 0.04228 -604.06531 -221.04640 973.48890 0.00830 0.00000 0.00000 0.00000 + C 1.86737 0.02845 1.79375 -0.08633 -0.01073 -0.00756 1320.74340 -1164.08447 1121.50461 0.00177 0.00000 0.00000 0.00000 + C 2.67914 0.89056 2.61687 0.01985 0.02906 0.05059 680.12492 803.80997 -328.72752 0.01609 0.00000 0.00000 0.00000 + C 1.80547 1.79205 3.56294 0.00753 0.01211 -0.00975 2187.14252 -690.69440 598.10862 -0.01526 0.00000 0.00000 0.00000 + C 2.72854 2.68746 4.53904 -0.00515 -0.05923 -0.00534 337.26265 1326.73055 193.76554 0.00131 0.00000 0.00000 0.00000 + C 1.72971 1.77908 -0.02808 0.00724 0.00113 -0.01248 -825.80518 -447.95776 -639.74120 0.01151 0.00000 0.00000 0.00000 + C 2.61971 2.61461 0.91332 0.01055 0.00948 -0.03765 17.05326 602.32455 838.98094 -0.00683 0.00000 0.00000 0.00000 + C 1.73760 3.52206 1.76085 0.02494 0.03329 -0.04523 62.76124 1466.78551 -414.92104 0.00551 0.00000 0.00000 0.00000 + C 2.63801 4.41073 2.58238 0.01604 0.02493 0.07243 1304.43532 -310.00006 -538.72395 -0.02003 0.00000 0.00000 0.00000 + C 3.55231 1.78067 1.75910 0.01115 0.00249 0.00609 -2258.17135 -695.13630 -1455.38857 0.00059 0.00000 0.00000 0.00000 + C 4.40454 2.73811 2.72832 0.02684 -0.03162 -0.02506 -964.50603 208.02825 -2246.84512 -0.01311 0.00000 0.00000 0.00000 + C 3.51213 -0.00494 0.09974 -0.01587 -0.00158 -0.09985 -425.08468 324.86304 2004.20205 0.01735 0.00000 0.00000 0.00000 + C 4.41243 0.84726 0.81488 0.02995 0.05444 0.06830 -1356.92074 887.21007 204.21814 0.00107 0.00000 0.00000 0.00000 +16 +time= 979.000 (fs) Energy= -92.30465 (Hartree) Temperature= 1396.077 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.02407 3.55005 3.55302 -0.00542 0.01503 0.01066 1467.38437 -451.41225 403.93519 -0.00961 0.00000 0.00000 0.00000 + C 0.88826 4.45067 4.42567 0.04254 -0.02701 -0.00399 -193.00623 -1387.70030 -38.04253 0.00962 0.00000 0.00000 0.00000 + C 0.11749 1.74060 1.80307 -0.05297 0.03929 0.00422 -847.68618 -179.01635 -662.17539 -0.00501 0.00000 0.00000 0.00000 + C 0.92864 2.74683 2.68365 -0.00250 -0.07587 0.02480 -699.43817 -557.39736 1148.27060 0.00630 0.00000 0.00000 0.00000 + C 1.87700 0.01636 1.80465 -0.09554 0.00252 -0.01402 963.83276 -1208.45309 1090.21015 0.00135 0.00000 0.00000 0.00000 + C 2.68676 0.89980 2.61568 0.01845 0.00907 0.05640 762.21912 923.97364 -119.58641 0.01420 0.00000 0.00000 0.00000 + C 1.82765 1.78565 3.56851 -0.01299 0.02403 -0.01127 2218.31398 -640.62735 557.77358 -0.01790 0.00000 0.00000 0.00000 + C 2.73170 2.69828 4.54076 -0.00452 -0.07597 0.00022 316.01720 1081.82387 171.65213 0.00300 0.00000 0.00000 0.00000 + C 1.72175 1.77465 -0.03499 0.01134 0.00462 -0.01354 -795.83208 -443.28481 -691.36917 0.01057 0.00000 0.00000 0.00000 + C 2.62032 2.62102 0.92015 -0.00363 0.00724 -0.05455 60.70514 641.49931 683.31263 -0.00577 0.00000 0.00000 0.00000 + C 1.73926 3.53811 1.75483 0.01436 0.01929 -0.02757 165.92682 1604.43432 -601.96252 0.00461 0.00000 0.00000 0.00000 + C 2.65172 4.40866 2.57999 0.00112 0.02987 0.07654 1370.79390 -206.94980 -239.27253 -0.01663 0.00000 0.00000 0.00000 + C 3.53019 1.77383 1.74479 0.02447 0.01684 0.01208 -2212.02901 -684.83599 -1430.21718 0.00354 0.00000 0.00000 0.00000 + C 4.39600 2.73888 2.70481 0.02799 -0.03892 -0.00284 -853.50674 77.30615 -2350.49694 -0.01703 0.00000 0.00000 0.00000 + C 3.50722 -0.00175 0.11565 -0.00619 0.00130 -0.12310 -490.65281 318.33026 1591.36434 0.01563 0.00000 0.00000 0.00000 + C 4.40010 0.85838 0.81975 0.04283 0.04846 0.06536 -1233.04209 1112.30975 486.60406 0.00316 0.00000 0.00000 0.00000 +16 +time= 980.000 (fs) Energy= -92.29936 (Hartree) Temperature= 1340.313 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C -0.00962 3.54615 3.55750 -0.01426 0.01460 0.01197 1445.13225 -389.21198 448.14997 -0.00749 0.00000 0.00000 0.00000 + C 0.88809 4.43568 4.42513 0.04664 -0.01563 -0.00143 -16.96798 -1499.30390 -54.38158 0.00897 0.00000 0.00000 0.00000 + C 0.10683 1.74043 1.79663 -0.03975 0.03598 0.00976 -1066.51450 -16.52784 -644.56341 -0.00361 0.00000 0.00000 0.00000 + C 0.92155 2.73812 2.69616 0.01636 -0.06752 0.00575 -709.59964 -871.03378 1250.97312 0.00492 0.00000 0.00000 0.00000 + C 1.88269 0.00439 1.81498 -0.09868 0.01526 -0.01873 568.99038 -1197.96427 1032.39977 0.00040 0.00000 0.00000 0.00000 + C 2.69515 0.90941 2.61681 0.01464 -0.01150 0.05881 838.67422 961.54150 113.73875 0.01228 0.00000 0.00000 0.00000 + C 1.84930 1.78024 3.57363 -0.03285 0.03423 -0.01091 2164.76359 -541.21077 511.35096 -0.02034 0.00000 0.00000 0.00000 + C 2.73468 2.70596 4.54248 -0.00547 -0.08809 0.00368 297.51163 767.77904 172.70775 0.00421 0.00000 0.00000 0.00000 + C 1.71426 1.77041 -0.04246 0.01567 0.00647 -0.01360 -748.78206 -424.12269 -747.20681 0.00912 0.00000 0.00000 0.00000 + C 2.62077 2.62774 0.92473 -0.01723 0.00660 -0.06977 45.87082 671.50136 457.93727 -0.00378 0.00000 0.00000 0.00000 + C 1.74151 3.55495 1.74767 0.00507 0.00517 -0.00800 225.47293 1684.22968 -715.81322 0.00363 0.00000 0.00000 0.00000 + C 2.66548 4.40782 2.58076 -0.01412 0.03365 0.07672 1375.59967 -83.41670 77.35178 -0.01269 0.00000 0.00000 0.00000 + C 3.50908 1.76767 1.73099 0.03753 0.03059 0.01864 -2110.69151 -615.14708 -1380.11731 0.00510 0.00000 0.00000 0.00000 + C 4.38863 2.73805 2.68119 0.02741 -0.04460 0.01688 -737.61545 -83.57015 -2362.07725 -0.02027 0.00000 0.00000 0.00000 + C 3.50206 0.00148 0.12648 0.00545 0.00562 -0.13782 -516.07900 323.74543 1082.57476 0.01383 0.00000 0.00000 0.00000 + C 4.38954 0.87151 0.82732 0.05251 0.03905 0.05714 -1055.76534 1312.71214 756.97546 0.00572 0.00000 0.00000 0.00000 +16 +time= 981.000 (fs) Energy= -92.29308 (Hartree) Temperature= 1261.677 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.00424 3.54287 3.56248 -0.02197 0.01235 0.01284 1386.46724 -328.82953 497.86511 -0.00515 0.00000 0.00000 0.00000 + C 0.88985 4.42004 4.42453 0.04796 -0.00247 0.00241 176.13649 -1563.90827 -60.05029 0.00775 0.00000 0.00000 0.00000 + C 0.09452 1.74175 1.79059 -0.02425 0.02982 0.01532 -1230.57605 132.26049 -603.97358 -0.00219 0.00000 0.00000 0.00000 + C 0.91513 2.72661 2.70891 0.03198 -0.05705 -0.01299 -641.66593 -1150.15398 1274.98807 0.00403 0.00000 0.00000 0.00000 + C 1.88431 -0.00696 1.82453 -0.09624 0.02631 -0.02230 161.27174 -1134.82378 955.20167 -0.00055 0.00000 0.00000 0.00000 + C 2.70414 0.91855 2.62039 0.00903 -0.03087 0.05817 899.46552 914.01020 357.10860 0.00978 0.00000 0.00000 0.00000 + C 1.86959 1.77624 3.57829 -0.05095 0.04226 -0.00891 2029.24100 -399.64662 466.49176 -0.02190 0.00000 0.00000 0.00000 + C 2.73743 2.70999 4.54436 -0.00766 -0.09403 0.00450 275.16068 403.62073 188.16171 0.00477 0.00000 0.00000 0.00000 + C 1.70742 1.76644 -0.05049 0.02003 0.00687 -0.01244 -683.71673 -397.33296 -803.19787 0.00736 0.00000 0.00000 0.00000 + C 2.62052 2.63472 0.92643 -0.02919 0.00742 -0.08205 -25.06843 698.81376 169.70940 -0.00153 0.00000 0.00000 0.00000 + C 1.74398 3.57200 1.74019 -0.00216 -0.00820 0.01171 246.72312 1705.63372 -748.66734 0.00273 0.00000 0.00000 0.00000 + C 2.67865 4.40838 2.58471 -0.02902 0.03623 0.07274 1317.48868 55.72422 394.79585 -0.00863 0.00000 0.00000 0.00000 + C 3.48953 1.76279 1.71796 0.04917 0.04303 0.02563 -1955.25693 -488.62628 -1302.83242 0.00594 0.00000 0.00000 0.00000 + C 4.38239 2.73537 2.65827 0.02515 -0.04821 0.03342 -623.99524 -267.95761 -2292.03785 -0.02271 0.00000 0.00000 0.00000 + C 3.49713 0.00495 0.13161 0.01788 0.01002 -0.14327 -493.28214 347.00284 512.98449 0.01225 0.00000 0.00000 0.00000 + C 4.38116 0.88625 0.83725 0.05894 0.02682 0.04425 -838.39305 1474.21307 993.45269 0.00807 0.00000 0.00000 0.00000 +16 +time= 982.000 (fs) Energy= -92.28734 (Hartree) Temperature= 1180.275 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.01720 3.54009 3.56799 -0.02832 0.00829 0.01256 1295.96634 -277.84580 551.21738 -0.00265 0.00000 0.00000 0.00000 + C 0.89360 4.40430 4.42403 0.04657 0.01157 0.00710 374.75349 -1574.20809 -49.83592 0.00615 0.00000 0.00000 0.00000 + C 0.08122 1.74431 1.78518 -0.00727 0.02120 0.02110 -1330.50710 255.49593 -540.39744 -0.00087 0.00000 0.00000 0.00000 + C 0.91004 2.71275 2.72112 0.04342 -0.04487 -0.02987 -509.10008 -1386.10198 1221.52705 0.00339 0.00000 0.00000 0.00000 + C 1.88194 -0.01722 1.83316 -0.08894 0.03464 -0.02517 -236.29493 -1026.12680 863.25294 -0.00129 0.00000 0.00000 0.00000 + C 2.71351 0.92641 2.62636 0.00245 -0.04728 0.05495 937.13346 786.30214 597.86544 0.00662 0.00000 0.00000 0.00000 + C 1.88778 1.77399 3.58259 -0.06630 0.04750 -0.00565 1818.90824 -225.00298 429.92294 -0.02226 0.00000 0.00000 0.00000 + C 2.73987 2.71014 4.54643 -0.01061 -0.09265 0.00222 243.81584 14.77446 207.02623 0.00478 0.00000 0.00000 0.00000 + C 1.70142 1.76275 -0.05904 0.02429 0.00624 -0.00992 -600.55713 -368.99977 -854.39912 0.00520 0.00000 0.00000 0.00000 + C 2.61907 2.64202 0.92473 -0.03865 0.00936 -0.09038 -145.41823 729.43082 -169.29207 0.00077 0.00000 0.00000 0.00000 + C 1.74636 3.58872 1.73319 -0.00706 -0.02045 0.03009 238.13396 1671.66528 -700.00393 0.00221 0.00000 0.00000 0.00000 + C 2.69063 4.41044 2.59167 -0.04298 0.03767 0.06466 1197.85946 205.43589 695.78422 -0.00469 0.00000 0.00000 0.00000 + C 3.47202 1.75968 1.70600 0.05846 0.05335 0.03302 -1751.63311 -310.80827 -1196.60257 0.00617 0.00000 0.00000 0.00000 + C 4.37719 2.73069 2.63674 0.02134 -0.04934 0.04661 -519.65863 -467.37514 -2153.60754 -0.02416 0.00000 0.00000 0.00000 + C 3.49294 0.00884 0.13082 0.02988 0.01299 -0.13942 -419.02237 388.35564 -79.10614 0.01083 0.00000 0.00000 0.00000 + C 4.37522 0.90210 0.84902 0.06249 0.01265 0.02775 -594.37921 1585.00868 1176.64855 0.00979 0.00000 0.00000 0.00000 +16 +time= 983.000 (fs) Energy= -92.28326 (Hartree) Temperature= 1114.162 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.02899 3.53765 3.57402 -0.03313 0.00266 0.01051 1179.21040 -243.80093 603.23777 -0.00018 0.00000 0.00000 0.00000 + C 0.89927 4.38903 4.42383 0.04267 0.02554 0.01196 567.62699 -1526.59736 -20.39664 0.00459 0.00000 0.00000 0.00000 + C 0.06761 1.74774 1.78065 0.01019 0.01058 0.02717 -1360.26340 342.91118 -453.05461 0.00025 0.00000 0.00000 0.00000 + C 0.90675 2.69704 2.73211 0.05041 -0.03113 -0.04398 -329.27013 -1571.82618 1098.11845 0.00269 0.00000 0.00000 0.00000 + C 1.87591 -0.02606 1.84075 -0.07776 0.03954 -0.02758 -603.70105 -883.12386 759.28714 -0.00180 0.00000 0.00000 0.00000 + C 2.72299 0.93232 2.63462 -0.00448 -0.05929 0.04945 947.60148 590.59199 825.15203 0.00307 0.00000 0.00000 0.00000 + C 1.90323 1.77370 3.58666 -0.07814 0.04949 -0.00170 1545.12763 -28.83353 406.63692 -0.02149 0.00000 0.00000 0.00000 + C 2.74187 2.70646 4.54860 -0.01394 -0.08351 -0.00303 200.26673 -368.49367 216.29802 0.00451 0.00000 0.00000 0.00000 + C 1.69642 1.75931 -0.06799 0.02829 0.00501 -0.00593 -499.82981 -343.41657 -895.34273 0.00232 0.00000 0.00000 0.00000 + C 2.61602 2.64970 0.91930 -0.04478 0.01180 -0.09387 -304.88992 767.88639 -542.87355 0.00304 0.00000 0.00000 0.00000 + C 1.74845 3.60459 1.72743 -0.00972 -0.03145 0.04600 209.26306 1586.87319 -575.52053 0.00198 0.00000 0.00000 0.00000 + C 2.70084 4.41405 2.60130 -0.05539 0.03803 0.05268 1020.47501 360.96914 963.21017 -0.00067 0.00000 0.00000 0.00000 + C 3.45692 1.75877 1.69540 0.06446 0.06061 0.04026 -1509.62426 -90.46542 -1060.00939 0.00541 0.00000 0.00000 0.00000 + C 4.37288 2.72398 2.61713 0.01626 -0.04789 0.05649 -431.10257 -671.61506 -1960.79200 -0.02399 0.00000 0.00000 0.00000 + C 3.48999 0.01326 0.12426 0.04044 0.01323 -0.12717 -295.17678 441.84202 -655.43845 0.00929 0.00000 0.00000 0.00000 + C 4.37186 0.91847 0.86193 0.06377 -0.00217 0.00914 -335.71336 1637.09868 1291.48739 0.01099 0.00000 0.00000 0.00000 +16 +time= 984.000 (fs) Energy= -92.28145 (Hartree) Temperature= 1075.009 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.03942 3.53532 3.58049 -0.03624 -0.00404 0.00659 1042.44156 -233.06127 646.58540 0.00223 0.00000 0.00000 0.00000 + C 0.90672 4.37482 4.42412 0.03639 0.03854 0.01638 744.27353 -1421.26484 28.95280 0.00318 0.00000 0.00000 0.00000 + C 0.05444 1.75160 1.77724 0.02722 -0.00138 0.03337 -1317.90942 386.38958 -340.83134 0.00131 0.00000 0.00000 0.00000 + C 0.90554 2.68003 2.74127 0.05308 -0.01612 -0.05478 -120.63015 -1700.81499 916.16065 0.00180 0.00000 0.00000 0.00000 + C 1.86666 -0.03325 1.84720 -0.06360 0.04081 -0.02963 -924.96535 -719.92520 645.15904 -0.00202 0.00000 0.00000 0.00000 + C 2.73228 0.93577 2.64491 -0.01130 -0.06601 0.04202 929.29384 345.19046 1029.51563 -0.00059 0.00000 0.00000 0.00000 + C 1.91545 1.77546 3.59065 -0.08596 0.04776 0.00254 1222.28084 175.50879 399.50922 -0.01971 0.00000 0.00000 0.00000 + C 2.74330 2.69932 4.55063 -0.01745 -0.06717 -0.01057 142.86529 -714.04301 203.68423 0.00402 0.00000 0.00000 0.00000 + C 1.69259 1.75608 -0.07719 0.03173 0.00365 -0.00050 -382.66524 -322.97711 -919.97213 -0.00119 0.00000 0.00000 0.00000 + C 2.61112 2.65786 0.90999 -0.04703 0.01415 -0.09208 -489.81275 816.39423 -931.08250 0.00499 0.00000 0.00000 0.00000 + C 1.75015 3.61916 1.72358 -0.01068 -0.04109 0.05842 169.30523 1456.59056 -385.43223 0.00170 0.00000 0.00000 0.00000 + C 2.70875 4.41922 2.61311 -0.06558 0.03736 0.03721 791.68784 517.94043 1180.89393 0.00348 0.00000 0.00000 0.00000 + C 3.44449 1.76037 1.68646 0.06689 0.06413 0.04682 -1242.90869 159.84612 -893.66265 0.00402 0.00000 0.00000 0.00000 + C 4.36924 2.71528 2.59986 0.01016 -0.04381 0.06318 -363.65988 -869.88449 -1727.33822 -0.02215 0.00000 0.00000 0.00000 + C 3.48871 0.01822 0.11245 0.04887 0.01020 -0.10811 -127.76419 496.25674 -1181.32451 0.00738 0.00000 0.00000 0.00000 + C 4.37114 0.93475 0.87522 0.06315 -0.01608 -0.00997 -71.83246 1627.85401 1329.18268 0.01153 0.00000 0.00000 0.00000 +16 +time= 985.000 (fs) Energy= -92.28185 (Hartree) Temperature= 1066.157 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.04835 3.53282 3.58723 -0.03771 -0.01103 0.00087 892.69432 -250.00506 673.60107 0.00461 0.00000 0.00000 0.00000 + C 0.91566 4.36220 4.42508 0.02798 0.04973 0.01977 894.83698 -1262.14427 96.45172 0.00197 0.00000 0.00000 0.00000 + C 0.04238 1.75541 1.77521 0.04272 -0.01377 0.03924 -1205.29375 380.45159 -203.08524 0.00251 0.00000 0.00000 0.00000 + C 0.90653 2.66235 2.74816 0.05190 -0.00033 -0.06207 98.90906 -1767.71800 689.44316 0.00062 0.00000 0.00000 0.00000 + C 1.85478 -0.03877 1.85243 -0.04740 0.03856 -0.03109 -1187.82411 -551.42722 522.43371 -0.00175 0.00000 0.00000 0.00000 + C 2.74111 0.93649 2.65694 -0.01790 -0.06715 0.03301 882.65467 72.04605 1203.00052 -0.00414 0.00000 0.00000 0.00000 + C 1.92412 1.77918 3.59475 -0.08957 0.04197 0.00664 866.97398 372.75863 409.78275 -0.01686 0.00000 0.00000 0.00000 + C 2.74401 2.68940 4.55223 -0.02075 -0.04518 -0.01924 70.81297 -992.01139 159.73288 0.00333 0.00000 0.00000 0.00000 + C 1.69008 1.75300 -0.08641 0.03430 0.00264 0.00627 -251.38250 -308.11458 -922.28157 -0.00488 0.00000 0.00000 0.00000 + C 2.60428 2.66661 0.89687 -0.04538 0.01582 -0.08484 -684.15399 874.67553 -1312.00181 0.00627 0.00000 0.00000 0.00000 + C 1.75140 3.63202 1.72214 -0.01054 -0.04926 0.06673 125.21978 1286.47960 -144.13266 0.00110 0.00000 0.00000 0.00000 + C 2.71396 4.42595 2.62645 -0.07284 0.03565 0.01921 520.61670 672.18531 1334.52313 0.00761 0.00000 0.00000 0.00000 + C 3.43483 1.76462 1.67946 0.06587 0.06347 0.05201 -966.25268 424.75226 -700.30187 0.00260 0.00000 0.00000 0.00000 + C 4.36603 2.70477 2.58519 0.00364 -0.03703 0.06688 -321.54917 -1051.25075 -1466.35856 -0.01930 0.00000 0.00000 0.00000 + C 3.48945 0.02360 0.09617 0.05481 0.00417 -0.08420 74.38123 538.19724 -1628.55390 0.00524 0.00000 0.00000 0.00000 + C 4.37303 0.95036 0.88810 0.06086 -0.02779 -0.02797 189.35650 1561.12506 1287.74668 0.01107 0.00000 0.00000 0.00000 +16 +time= 986.000 (fs) Energy= -92.28388 (Hartree) Temperature= 1083.308 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.05571 3.52986 3.59399 -0.03764 -0.01720 -0.00622 736.79873 -295.73075 676.87877 0.00694 0.00000 0.00000 0.00000 + C 0.92577 4.35163 4.42686 0.01772 0.05841 0.02181 1010.51363 -1056.64014 177.86382 0.00086 0.00000 0.00000 0.00000 + C 0.03210 1.75864 1.77480 0.05559 -0.02553 0.04389 -1028.65731 323.38288 -41.15852 0.00389 0.00000 0.00000 0.00000 + C 0.90967 2.64466 2.75249 0.04760 0.01564 -0.06588 313.48751 -1769.21919 432.50311 -0.00104 0.00000 0.00000 0.00000 + C 1.84094 -0.04269 1.85636 -0.02999 0.03331 -0.03174 -1383.80596 -392.13611 393.56360 -0.00101 0.00000 0.00000 0.00000 + C 2.74919 0.93444 2.67033 -0.02413 -0.06312 0.02289 808.64850 -205.71513 1339.18658 -0.00735 0.00000 0.00000 0.00000 + C 1.92909 1.78465 3.59912 -0.08901 0.03228 0.01022 496.65766 546.14810 436.94435 -0.01313 0.00000 0.00000 0.00000 + C 2.74386 2.67761 4.55303 -0.02349 -0.01978 -0.02751 -14.97346 -1178.92630 79.88607 0.00274 0.00000 0.00000 0.00000 + C 1.68898 1.75003 -0.09538 0.03554 0.00227 0.01413 -109.58048 -297.32264 -896.68045 -0.00817 0.00000 0.00000 0.00000 + C 2.59556 2.67601 0.88024 -0.03988 0.01628 -0.07237 -871.78801 939.97417 -1663.09919 0.00626 0.00000 0.00000 0.00000 + C 1.75221 3.64285 1.72345 -0.00979 -0.05570 0.07052 81.63541 1082.69807 131.43611 0.00024 0.00000 0.00000 0.00000 + C 2.71615 4.43414 2.64059 -0.07655 0.03266 -0.00014 219.44248 819.47581 1413.63016 0.01138 0.00000 0.00000 0.00000 + C 3.42789 1.77149 1.67460 0.06193 0.05844 0.05502 -693.89795 687.06282 -485.56767 0.00164 0.00000 0.00000 0.00000 + C 4.36296 2.69272 2.57329 -0.00258 -0.02756 0.06777 -306.49282 -1204.47847 -1190.16785 -0.01608 0.00000 0.00000 0.00000 + C 3.49246 0.02915 0.07640 0.05821 -0.00394 -0.05753 301.01962 555.32965 -1977.00616 0.00300 0.00000 0.00000 0.00000 + C 4.37744 0.96482 0.89982 0.05693 -0.03637 -0.04338 440.99243 1446.09724 1171.78726 0.00982 0.00000 0.00000 0.00000 +16 +time= 987.000 (fs) Energy= -92.28673 (Hartree) Temperature= 1116.981 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06152 3.52619 3.60050 -0.03624 -0.02163 -0.01415 581.06204 -366.84853 650.77661 0.00917 0.00000 0.00000 0.00000 + C 0.93661 4.34348 4.42954 0.00597 0.06414 0.02222 1083.67170 -815.16777 267.66696 -0.00027 0.00000 0.00000 0.00000 + C 0.02411 1.76082 1.77620 0.06474 -0.03531 0.04624 -798.93530 217.81380 139.90587 0.00515 0.00000 0.00000 0.00000 + C 0.91477 2.62761 2.75408 0.04086 0.03116 -0.06646 510.17984 -1704.56106 159.71878 -0.00301 0.00000 0.00000 0.00000 + C 1.82586 -0.04523 1.85898 -0.01219 0.02567 -0.03140 -1507.90744 -254.41886 261.96766 -0.00008 0.00000 0.00000 0.00000 + C 2.75628 0.92977 2.68467 -0.03001 -0.05469 0.01217 708.76805 -466.71478 1433.43562 -0.01007 0.00000 0.00000 0.00000 + C 1.93037 1.79144 3.60391 -0.08459 0.01908 0.01292 128.52399 679.57842 478.83404 -0.00896 0.00000 0.00000 0.00000 + C 2.74273 2.66500 4.55269 -0.02492 0.00653 -0.03401 -112.21182 -1260.72774 -34.24062 0.00278 0.00000 0.00000 0.00000 + C 1.68936 1.74715 -0.10377 0.03494 0.00288 0.02277 37.23746 -287.97682 -838.64307 -0.01080 0.00000 0.00000 0.00000 + C 2.58520 2.68608 0.86062 -0.03112 0.01530 -0.05533 -1036.78934 1007.25467 -1962.68232 0.00458 0.00000 0.00000 0.00000 + C 1.75262 3.65137 1.72768 -0.00898 -0.06027 0.06969 41.03576 852.37779 422.62623 -0.00066 0.00000 0.00000 0.00000 + C 2.71518 4.44369 2.65472 -0.07590 0.02783 -0.01943 -97.17423 954.47161 1412.66196 0.01470 0.00000 0.00000 0.00000 + C 3.42351 1.78078 1.67202 0.05570 0.04900 0.05519 -437.97012 928.66359 -258.46480 0.00154 0.00000 0.00000 0.00000 + C 4.35979 2.67954 2.56419 -0.00769 -0.01554 0.06631 -317.29268 -1318.45172 -910.35550 -0.01269 0.00000 0.00000 0.00000 + C 3.49788 0.03454 0.05424 0.05900 -0.01289 -0.03044 541.54686 539.02410 -2215.24294 0.00043 0.00000 0.00000 0.00000 + C 4.38421 0.97778 0.90974 0.05120 -0.04138 -0.05505 676.25523 1295.68329 992.03552 0.00819 0.00000 0.00000 0.00000 +16 +time= 988.000 (fs) Energy= -92.28945 (Hartree) Temperature= 1155.161 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06583 3.52163 3.60642 -0.03361 -0.02354 -0.02236 431.03356 -456.24849 591.97411 0.01103 0.00000 0.00000 0.00000 + C 0.94769 4.33798 4.43313 -0.00681 0.06671 0.02116 1108.17383 -549.95154 359.21411 -0.00148 0.00000 0.00000 0.00000 + C 0.01879 1.76154 1.77951 0.06939 -0.04193 0.04527 -531.46946 71.84020 330.77714 0.00600 0.00000 0.00000 0.00000 + C 0.92156 2.61186 2.75293 0.03253 0.04537 -0.06395 678.89806 -1575.71186 -115.36223 -0.00489 0.00000 0.00000 0.00000 + C 1.81028 -0.04672 1.86030 0.00537 0.01648 -0.02983 -1558.50176 -148.26705 131.82177 0.00077 0.00000 0.00000 0.00000 + C 2.76213 0.92284 2.69950 -0.03536 -0.04287 0.00129 584.48591 -692.78134 1483.42578 -0.01217 0.00000 0.00000 0.00000 + C 1.92816 1.79903 3.60923 -0.07682 0.00343 0.01442 -221.41246 758.51383 531.92091 -0.00477 0.00000 0.00000 0.00000 + C 2.74058 2.65266 4.55094 -0.02438 0.03124 -0.03748 -215.44962 -1233.71202 -175.15570 0.00360 0.00000 0.00000 0.00000 + C 1.69117 1.74439 -0.11122 0.03206 0.00466 0.03160 181.50936 -276.03439 -744.82850 -0.01295 0.00000 0.00000 0.00000 + C 2.57354 2.69678 0.83870 -0.01986 0.01277 -0.03475 -1165.66688 1070.55859 -2191.75848 0.00159 0.00000 0.00000 0.00000 + C 1.75266 3.65740 1.73478 -0.00846 -0.06255 0.06429 3.71184 603.22775 710.42437 -0.00139 0.00000 0.00000 0.00000 + C 2.71107 4.45438 2.66803 -0.07045 0.02059 -0.03698 -411.18092 1069.58625 1331.99056 0.01758 0.00000 0.00000 0.00000 + C 3.42143 1.79209 1.67171 0.04784 0.03557 0.05208 -207.88257 1131.28228 -30.60062 0.00244 0.00000 0.00000 0.00000 + C 4.35630 2.66571 2.55782 -0.01084 -0.00146 0.06279 -349.28406 -1382.65486 -636.52235 -0.00923 0.00000 0.00000 0.00000 + C 3.50573 0.03940 0.03083 0.05684 -0.02133 -0.00479 785.27930 485.74156 -2341.43020 -0.00246 0.00000 0.00000 0.00000 + C 4.39308 0.98902 0.91738 0.04359 -0.04312 -0.06229 887.75586 1124.61110 764.10933 0.00633 0.00000 0.00000 0.00000 +16 +time= 989.000 (fs) Energy= -92.29107 (Hartree) Temperature= 1185.247 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06875 3.51609 3.61142 -0.02993 -0.02242 -0.03034 291.81882 -553.55865 499.40468 0.01282 0.00000 0.00000 0.00000 + C 0.95848 4.33524 4.43759 -0.01988 0.06618 0.01883 1079.75578 -274.15645 446.57707 -0.00286 0.00000 0.00000 0.00000 + C 0.01634 1.76052 1.78469 0.06911 -0.04441 0.04023 -244.85415 -101.53045 517.83233 0.00619 0.00000 0.00000 0.00000 + C 0.92969 2.59797 2.74913 0.02334 0.05754 -0.05865 813.12711 -1388.13335 -379.89894 -0.00648 0.00000 0.00000 0.00000 + C 1.79491 -0.04752 1.86039 0.02205 0.00667 -0.02710 -1536.57033 -80.14706 8.35880 0.00159 0.00000 0.00000 0.00000 + C 2.76651 0.91414 2.71439 -0.03995 -0.02915 -0.00932 438.02244 -870.01637 1488.64644 -0.01363 0.00000 0.00000 0.00000 + C 1.92277 1.80675 3.61514 -0.06633 -0.01336 0.01438 -539.28052 772.68890 591.41900 -0.00076 0.00000 0.00000 0.00000 + C 2.73741 2.64162 4.54763 -0.02129 0.05233 -0.03717 -316.52754 -1104.54069 -330.22120 0.00500 0.00000 0.00000 0.00000 + C 1.69431 1.74182 -0.11736 0.02653 0.00766 0.04016 313.80617 -256.77906 -614.31518 -0.01415 0.00000 0.00000 0.00000 + C 2.56106 2.70802 0.81534 -0.00711 0.00874 -0.01152 -1248.05758 1123.35801 -2335.53808 -0.00274 0.00000 0.00000 0.00000 + C 1.75235 3.66085 1.74454 -0.00838 -0.06221 0.05461 -31.52871 344.59405 976.10565 -0.00209 0.00000 0.00000 0.00000 + C 2.70404 4.46593 2.67982 -0.05988 0.01044 -0.05138 -702.72411 1154.72802 1178.96329 0.02005 0.00000 0.00000 0.00000 + C 3.42133 1.80487 1.67356 0.03878 0.01887 0.04575 -10.34209 1278.34900 184.61222 0.00414 0.00000 0.00000 0.00000 + C 4.35235 2.65182 2.55405 -0.01148 0.01390 0.05786 -394.38050 -1388.69979 -377.03142 -0.00597 0.00000 0.00000 0.00000 + C 3.51593 0.04338 0.00722 0.05133 -0.02797 0.01822 1020.03130 397.53452 -2361.36083 -0.00560 0.00000 0.00000 0.00000 + C 4.40376 0.99849 0.92245 0.03406 -0.04239 -0.06468 1067.70390 946.30936 506.44617 0.00449 0.00000 0.00000 0.00000 +16 +time= 990.000 (fs) Energy= -92.29067 (Hartree) Temperature= 1194.708 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07043 3.50963 3.61516 -0.02541 -0.01830 -0.03767 167.80425 -646.37406 373.97165 0.01448 0.00000 0.00000 0.00000 + C 0.96846 4.33523 4.44284 -0.03264 0.06273 0.01571 997.29924 -0.64316 524.44198 -0.00439 0.00000 0.00000 0.00000 + C 0.01675 1.75767 1.79153 0.06405 -0.04226 0.03099 40.62962 -285.24058 684.20919 0.00546 0.00000 0.00000 0.00000 + C 0.93878 2.58647 2.74291 0.01384 0.06684 -0.05070 909.39341 -1150.34629 -622.36103 -0.00756 0.00000 0.00000 0.00000 + C 1.78046 -0.04805 1.85935 0.03727 -0.00285 -0.02344 -1445.66124 -52.69735 -103.64800 0.00221 0.00000 0.00000 0.00000 + C 2.76923 0.90423 2.72889 -0.04360 -0.01481 -0.01934 272.59200 -990.63611 1450.14715 -0.01424 0.00000 0.00000 0.00000 + C 1.91463 1.81393 3.62165 -0.05370 -0.02958 0.01237 -813.76863 717.35149 650.90934 0.00295 0.00000 0.00000 0.00000 + C 2.73337 2.63273 4.54280 -0.01554 0.06837 -0.03311 -404.79493 -888.28202 -483.87122 0.00669 0.00000 0.00000 0.00000 + C 1.69854 1.73957 -0.12184 0.01822 0.01179 0.04790 423.25900 -225.22168 -448.22962 -0.01431 0.00000 0.00000 0.00000 + C 2.54828 2.71961 0.79151 0.00625 0.00346 0.01299 -1277.71689 1159.39343 -2383.15727 -0.00797 0.00000 0.00000 0.00000 + C 1.75168 3.66172 1.75656 -0.00878 -0.05902 0.04119 -66.43953 87.25957 1201.93801 -0.00292 0.00000 0.00000 0.00000 + C 2.69454 4.47791 2.68949 -0.04431 -0.00283 -0.06153 -950.56362 1197.79140 966.56800 0.02228 0.00000 0.00000 0.00000 + C 3.42283 1.81844 1.67730 0.02896 0.00003 0.03662 149.74381 1356.27158 373.80158 0.00635 0.00000 0.00000 0.00000 + C 4.34793 2.63851 2.55267 -0.00916 0.02945 0.05208 -442.07710 -1331.34964 -137.77890 -0.00296 0.00000 0.00000 0.00000 + C 3.52825 0.04619 -0.01564 0.04237 -0.03190 0.03800 1232.01181 281.78308 -2286.00324 -0.00918 0.00000 0.00000 0.00000 + C 4.41584 1.00620 0.92484 0.02268 -0.04031 -0.06222 1208.28880 770.94034 239.06239 0.00311 0.00000 0.00000 0.00000 +16 +time= 991.000 (fs) Energy= -92.28758 (Hartree) Temperature= 1172.584 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07106 3.50241 3.61734 -0.02030 -0.01145 -0.04388 62.63036 -722.24267 218.27382 0.01545 0.00000 0.00000 0.00000 + C 0.97708 4.33782 4.44873 -0.04402 0.05661 0.01227 862.21733 258.48722 589.44873 -0.00598 0.00000 0.00000 0.00000 + C 0.01980 1.75307 1.79965 0.05493 -0.03575 0.01807 305.32811 -460.15935 812.36399 0.00393 0.00000 0.00000 0.00000 + C 0.94845 2.57773 2.73459 0.00442 0.07258 -0.04036 966.49386 -874.22071 -831.95508 -0.00812 0.00000 0.00000 0.00000 + C 1.76754 -0.04869 1.85734 0.05054 -0.01105 -0.01917 -1291.70610 -64.67834 -200.52850 0.00269 0.00000 0.00000 0.00000 + C 2.77016 0.89371 2.74259 -0.04595 -0.00114 -0.02844 92.20369 -1052.08139 1370.22660 -0.01372 0.00000 0.00000 0.00000 + C 1.90427 1.81987 3.62867 -0.03943 -0.04359 0.00818 -1035.93982 594.85982 702.09965 0.00639 0.00000 0.00000 0.00000 + C 2.72867 2.62668 4.53659 -0.00752 0.07864 -0.02606 -469.17854 -605.82066 -620.73924 0.00829 0.00000 0.00000 0.00000 + C 1.70353 1.73780 -0.12434 0.00749 0.01680 0.05428 498.46759 -176.68463 -250.15986 -0.01371 0.00000 0.00000 0.00000 + C 2.53576 2.73135 0.76822 0.01935 -0.00283 0.03720 -1252.00006 1173.48235 -2329.40859 -0.01311 0.00000 0.00000 0.00000 + C 1.75065 3.66015 1.77028 -0.00946 -0.05286 0.02470 -102.86554 -156.95745 1372.29876 -0.00348 0.00000 0.00000 0.00000 + C 2.68320 4.48977 2.69661 -0.02454 -0.01873 -0.06705 -1133.88937 1185.87095 712.21028 0.02419 0.00000 0.00000 0.00000 + C 3.42552 1.83200 1.68255 0.01870 -0.01954 0.02555 269.34430 1356.17559 525.26283 0.00821 0.00000 0.00000 0.00000 + C 4.34313 2.62641 2.55345 -0.00388 0.04408 0.04587 -480.06884 -1209.79679 77.57950 -0.00048 0.00000 0.00000 0.00000 + C 3.54232 0.04769 -0.03693 0.03020 -0.03283 0.05407 1407.05881 149.68973 -2128.82774 -0.01284 0.00000 0.00000 0.00000 + C 4.42886 1.01224 0.92465 0.00955 -0.03797 -0.05526 1301.90423 604.07632 -18.14514 0.00229 0.00000 0.00000 0.00000 +16 +time= 992.000 (fs) Energy= -92.28158 (Hartree) Temperature= 1112.486 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07084 3.49471 3.61771 -0.01487 -0.00246 -0.04866 -21.30531 -769.84778 36.87239 0.01546 0.00000 0.00000 0.00000 + C 0.98388 4.34274 4.45513 -0.05329 0.04819 0.00902 680.17409 492.30358 640.18679 -0.00753 0.00000 0.00000 0.00000 + C 0.02513 1.74699 1.80852 0.04294 -0.02563 0.00265 532.43154 -608.21678 887.07555 0.00209 0.00000 0.00000 0.00000 + C 0.95829 2.57199 2.72460 -0.00459 0.07421 -0.02786 984.74256 -574.39322 -998.83310 -0.00826 0.00000 0.00000 0.00000 + C 1.75671 -0.04980 1.85455 0.06127 -0.01711 -0.01485 -1082.75180 -110.62567 -279.77152 0.00313 0.00000 0.00000 0.00000 + C 2.76918 0.88314 2.75512 -0.04684 0.01073 -0.03646 -97.79904 -1057.03715 1252.66399 -0.01196 0.00000 0.00000 0.00000 + C 1.89228 1.82402 3.63603 -0.02390 -0.05383 0.00167 -1199.00520 414.38326 735.91992 0.00945 0.00000 0.00000 0.00000 + C 2.72367 2.62387 4.52930 0.00183 0.08320 -0.01715 -500.28156 -280.92250 -728.49952 0.00936 0.00000 0.00000 0.00000 + C 1.70882 1.73673 -0.12460 -0.00475 0.02211 0.05891 529.43386 -107.47550 -25.71281 -0.01258 0.00000 0.00000 0.00000 + C 2.52404 2.74296 0.74646 0.03112 -0.00963 0.05952 -1172.03634 1161.52157 -2175.58499 -0.01761 0.00000 0.00000 0.00000 + C 1.74923 3.65639 1.78503 -0.01002 -0.04407 0.00602 -141.99672 -375.77287 1474.43341 -0.00345 0.00000 0.00000 0.00000 + C 2.67084 4.50085 2.70096 -0.00218 -0.03603 -0.06812 -1235.35387 1108.18800 434.99430 0.02568 0.00000 0.00000 0.00000 + C 3.42899 1.84475 1.68886 0.00838 -0.03814 0.01361 346.64709 1275.13229 630.92060 0.00886 0.00000 0.00000 0.00000 + C 4.33817 2.61614 2.55612 0.00393 0.05638 0.03951 -496.13298 -1027.78050 267.22868 0.00143 0.00000 0.00000 0.00000 + C 3.55764 0.04783 -0.05598 0.01572 -0.03079 0.06648 1531.88418 13.72166 -1905.26200 -0.01608 0.00000 0.00000 0.00000 + C 4.44228 1.01670 0.92219 -0.00493 -0.03627 -0.04448 1341.34952 446.82162 -246.63167 0.00202 0.00000 0.00000 0.00000 +16 +time= 993.000 (fs) Energy= -92.27315 (Hartree) Temperature= 1016.106 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.07002 3.48691 3.61606 -0.00950 0.00803 -0.05175 -82.74816 -780.22413 -164.27316 0.01452 0.00000 0.00000 0.00000 + C 0.98848 4.34966 4.46191 -0.05967 0.03785 0.00622 459.88008 691.34139 677.54737 -0.00881 0.00000 0.00000 0.00000 + C 0.03223 1.73984 1.81750 0.02942 -0.01301 -0.01371 710.01768 -714.40935 898.08566 0.00023 0.00000 0.00000 0.00000 + C 0.96795 2.56931 2.71346 -0.01316 0.07141 -0.01361 965.80667 -267.78456 -1113.98524 -0.00815 0.00000 0.00000 0.00000 + C 1.74842 -0.05161 1.85114 0.06908 -0.02030 -0.01081 -829.36248 -181.58780 -341.10631 0.00353 0.00000 0.00000 0.00000 + C 2.76626 0.87301 2.76614 -0.04616 0.02022 -0.04341 -291.39585 -1012.88154 1101.98874 -0.00938 0.00000 0.00000 0.00000 + C 1.87930 1.82593 3.64346 -0.00751 -0.05904 -0.00691 -1297.77725 191.59636 742.85997 0.01197 0.00000 0.00000 0.00000 + C 2.71874 2.62449 4.52131 0.01131 0.08231 -0.00776 -492.67862 62.84235 -799.34852 0.00980 0.00000 0.00000 0.00000 + C 1.71392 1.73656 -0.12242 -0.01714 0.02701 0.06118 509.86483 -16.28909 217.89637 -0.01159 0.00000 0.00000 0.00000 + C 2.51361 2.75418 0.72717 0.04100 -0.01650 0.07880 -1043.33139 1121.49494 -1929.46439 -0.02114 0.00000 0.00000 0.00000 + C 1.74740 3.65081 1.80002 -0.00993 -0.03306 -0.01374 -183.38356 -558.22664 1499.37187 -0.00288 0.00000 0.00000 0.00000 + C 2.65840 4.51044 2.70250 0.02038 -0.05284 -0.06512 -1244.31262 958.99086 153.40323 0.02702 0.00000 0.00000 0.00000 + C 3.43280 1.85592 1.69573 -0.00156 -0.05425 0.00208 381.34050 1117.21332 687.25393 0.00866 0.00000 0.00000 0.00000 + C 4.33337 2.60819 2.56043 0.01354 0.06508 0.03314 -479.84691 -794.90914 430.62972 0.00267 0.00000 0.00000 0.00000 + C 3.57361 0.04669 -0.07229 -0.00008 -0.02616 0.07564 1596.92430 -113.82176 -1630.36178 -0.01864 0.00000 0.00000 0.00000 + C 4.45549 1.01967 0.91788 -0.02042 -0.03576 -0.03076 1321.00278 296.65481 -430.49745 0.00218 0.00000 0.00000 0.00000 +16 +time= 994.000 (fs) Energy= -92.26345 (Hartree) Temperature= 894.425 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06880 3.47944 3.61228 -0.00459 0.01931 -0.05285 -121.92849 -747.28121 -378.11592 0.01285 0.00000 0.00000 0.00000 + C 0.99061 4.35813 4.46894 -0.06282 0.02606 0.00394 213.29209 847.56464 703.38121 -0.00968 0.00000 0.00000 0.00000 + C 0.04055 1.73216 1.82592 0.01562 0.00080 -0.02943 831.74922 -768.44053 841.52315 -0.00129 0.00000 0.00000 0.00000 + C 0.97707 2.56958 2.70176 -0.02119 0.06422 0.00183 911.48089 27.20353 -1170.11918 -0.00801 0.00000 0.00000 0.00000 + C 1.74298 -0.05427 1.84728 0.07363 -0.02022 -0.00722 -543.63131 -265.76237 -385.66046 0.00399 0.00000 0.00000 0.00000 + C 2.76144 0.86372 2.77536 -0.04393 0.02698 -0.04930 -482.16364 -929.55521 922.64095 -0.00677 0.00000 0.00000 0.00000 + C 1.86602 1.82541 3.65060 0.00936 -0.05868 -0.01698 -1328.74525 -52.75956 714.43022 0.01385 0.00000 0.00000 0.00000 + C 2.71429 2.62852 4.51300 0.01989 0.07649 0.00081 -445.82926 402.90649 -831.29897 0.00933 0.00000 0.00000 0.00000 + C 1.71831 1.73751 -0.11771 -0.02808 0.03051 0.06057 439.11827 95.14680 470.99469 -0.01095 0.00000 0.00000 0.00000 + C 2.50487 2.76471 0.71113 0.04885 -0.02347 0.09457 -873.73144 1053.00160 -1603.53957 -0.02324 0.00000 0.00000 0.00000 + C 1.74516 3.64386 1.81445 -0.00877 -0.02056 -0.03341 -224.33319 -695.18731 1442.71232 -0.00173 0.00000 0.00000 0.00000 + C 2.64680 4.51784 2.70134 0.04079 -0.06713 -0.05861 -1159.94112 740.26051 -115.70279 0.02780 0.00000 0.00000 0.00000 + C 3.43655 1.86485 1.70269 -0.01051 -0.06664 -0.00800 375.01315 892.64529 695.99611 0.00802 0.00000 0.00000 0.00000 + C 4.32913 2.60293 2.56611 0.02392 0.06933 0.02665 -423.75009 -526.07877 567.79361 0.00326 0.00000 0.00000 0.00000 + C 3.58958 0.04447 -0.08546 -0.01602 -0.01945 0.08204 1596.70589 -222.22521 -1317.49774 -0.01990 0.00000 0.00000 0.00000 + C 4.46785 1.02116 0.91231 -0.03628 -0.03673 -0.01519 1236.69425 148.56131 -557.53763 0.00248 0.00000 0.00000 0.00000 +16 +time= 995.000 (fs) Energy= -92.25408 (Hartree) Temperature= 766.104 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06739 3.47276 3.60632 -0.00053 0.03066 -0.05162 -140.86023 -667.65868 -596.45974 0.01078 0.00000 0.00000 0.00000 + C 0.99015 4.36768 4.47614 -0.06261 0.01330 0.00190 -46.41315 955.09098 719.80966 -0.01003 0.00000 0.00000 0.00000 + C 0.04951 1.72450 1.83312 0.00243 0.01472 -0.04305 896.35139 -765.33485 719.99032 -0.00226 0.00000 0.00000 0.00000 + C 0.98531 2.57250 2.69013 -0.02865 0.05311 0.01752 823.88391 292.49954 -1162.39792 -0.00792 0.00000 0.00000 0.00000 + C 1.74059 -0.05777 1.84313 0.07466 -0.01686 -0.00418 -239.17416 -349.59480 -415.36001 0.00435 0.00000 0.00000 0.00000 + C 2.75480 0.85554 2.78255 -0.04033 0.03093 -0.05420 -663.76597 -818.23163 718.94134 -0.00433 0.00000 0.00000 0.00000 + C 1.85312 1.82245 3.65705 0.02600 -0.05272 -0.02771 -1290.02244 -295.59172 644.36017 0.01505 0.00000 0.00000 0.00000 + C 2.71065 2.63571 4.50472 0.02688 0.06651 0.00765 -363.56802 718.94519 -827.79199 0.00812 0.00000 0.00000 0.00000 + C 1.72154 1.73972 -0.11049 -0.03615 0.03179 0.05667 323.04303 221.09809 721.58762 -0.01067 0.00000 0.00000 0.00000 + C 2.49815 2.77426 0.69901 0.05476 -0.03039 0.10647 -671.70990 955.75029 -1212.37385 -0.02400 0.00000 0.00000 0.00000 + C 1.74255 3.63606 1.82750 -0.00621 -0.00720 -0.05207 -260.57221 -780.39094 1304.72425 -0.00005 0.00000 0.00000 0.00000 + C 2.63689 4.52246 2.69776 0.05703 -0.07700 -0.04897 -991.25378 462.51345 -357.86776 0.02774 0.00000 0.00000 0.00000 + C 3.43986 1.87102 1.70932 -0.01792 -0.07445 -0.01586 331.59628 616.90726 663.05166 0.00663 0.00000 0.00000 0.00000 + C 4.32589 2.60053 2.57289 0.03405 0.06869 0.01978 -324.80031 -239.63685 678.14555 0.00348 0.00000 0.00000 0.00000 + C 3.60488 0.04144 -0.09524 -0.03145 -0.01127 0.08611 1530.51935 -302.84383 -978.16517 -0.01976 0.00000 0.00000 0.00000 + C 4.47872 1.02112 0.90611 -0.05173 -0.03899 0.00102 1086.74620 -3.52151 -620.19411 0.00287 0.00000 0.00000 0.00000 +16 +time= 996.000 (fs) Energy= -92.24674 (Hartree) Temperature= 653.454 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06596 3.46735 3.59822 0.00231 0.04132 -0.04797 -143.09444 -541.12356 -809.74248 0.00872 0.00000 0.00000 0.00000 + C 0.98710 4.37778 4.48342 -0.05914 0.00018 -0.00033 -305.33877 1009.87670 727.82123 -0.00978 0.00000 0.00000 0.00000 + C 0.05857 1.71746 1.83854 -0.00956 0.02786 -0.05348 906.33461 -704.67770 542.15492 -0.00269 0.00000 0.00000 0.00000 + C 0.99236 2.57762 2.67924 -0.03553 0.03890 0.03233 705.39238 511.86484 -1089.84065 -0.00774 0.00000 0.00000 0.00000 + C 1.74128 -0.06196 1.83880 0.07207 -0.01042 -0.00143 69.45505 -419.51145 -432.48681 0.00444 0.00000 0.00000 0.00000 + C 2.74650 0.84863 2.78750 -0.03558 0.03234 -0.05825 -830.56943 -690.55310 494.97490 -0.00196 0.00000 0.00000 0.00000 + C 1.84129 1.81731 3.66235 0.04154 -0.04208 -0.03802 -1182.56853 -513.77302 529.92186 0.01561 0.00000 0.00000 0.00000 + C 2.70813 2.64565 4.49676 0.03202 0.05317 0.01235 -252.50464 993.72103 -796.03853 0.00648 0.00000 0.00000 0.00000 + C 1.72328 1.74325 -0.10093 -0.04043 0.03044 0.04945 173.51014 352.29931 956.00939 -0.01082 0.00000 0.00000 0.00000 + C 2.49370 2.78256 0.69129 0.05904 -0.03710 0.11436 -445.36439 829.88670 -772.02074 -0.02377 0.00000 0.00000 0.00000 + C 1.73969 3.62795 1.83839 -0.00212 0.00608 -0.06872 -286.30174 -810.39725 1089.59396 0.00178 0.00000 0.00000 0.00000 + C 2.62933 4.52390 2.69216 0.06787 -0.08130 -0.03675 -755.53071 143.94642 -560.20727 0.02699 0.00000 0.00000 0.00000 + C 3.44244 1.87411 1.71530 -0.02335 -0.07736 -0.02097 257.43439 308.88831 597.61441 0.00426 0.00000 0.00000 0.00000 + C 4.32404 2.60097 2.58049 0.04276 0.06311 0.01252 -184.07885 44.14753 760.06741 0.00364 0.00000 0.00000 0.00000 + C 3.61889 0.03794 -0.10146 -0.04560 -0.00236 0.08791 1400.42472 -349.66546 -621.98953 -0.01857 0.00000 0.00000 0.00000 + C 4.48745 1.01947 0.89995 -0.06582 -0.04212 0.01661 872.80020 -164.92930 -615.83208 0.00340 0.00000 0.00000 0.00000 +16 +time= 997.000 (fs) Energy= -92.24289 (Hartree) Temperature= 577.764 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06462 3.46364 3.58814 0.00357 0.05065 -0.04175 -133.67626 -370.45777 -1007.95500 0.00697 0.00000 0.00000 0.00000 + C 0.98160 4.38788 4.49068 -0.05266 -0.01263 -0.00330 -549.97790 1010.45087 726.56821 -0.00890 0.00000 0.00000 0.00000 + C 0.06724 1.71156 1.84175 -0.02010 0.03945 -0.05999 866.68267 -589.65170 321.13974 -0.00270 0.00000 0.00000 0.00000 + C 0.99794 2.58435 2.66968 -0.04167 0.02284 0.04516 558.36389 672.53952 -956.06498 -0.00745 0.00000 0.00000 0.00000 + C 1.74496 -0.06659 1.83442 0.06591 -0.00150 0.00127 367.32395 -462.76772 -438.30133 0.00410 0.00000 0.00000 0.00000 + C 2.73672 0.84306 2.79005 -0.02991 0.03160 -0.06147 -977.79398 -556.99453 254.23445 0.00039 0.00000 0.00000 0.00000 + C 1.83118 1.81043 3.66607 0.05472 -0.02842 -0.04668 -1010.93149 -687.93764 372.81172 0.01551 0.00000 0.00000 0.00000 + C 2.70692 2.65778 4.48931 0.03550 0.03736 0.01475 -120.25903 1213.37704 -744.87925 0.00469 0.00000 0.00000 0.00000 + C 1.72334 1.74803 -0.08933 -0.04076 0.02665 0.03946 6.21086 477.96590 1160.56029 -0.01128 0.00000 0.00000 0.00000 + C 2.49169 2.78933 0.68830 0.06202 -0.04339 0.11816 -201.39060 676.34337 -299.11078 -0.02278 0.00000 0.00000 0.00000 + C 1.73674 3.62010 1.84645 0.00318 0.01823 -0.08257 -295.19295 -785.42730 805.56453 0.00351 0.00000 0.00000 0.00000 + C 2.62458 4.52198 2.68504 0.07306 -0.07975 -0.02261 -475.05010 -192.37697 -712.05607 0.02571 0.00000 0.00000 0.00000 + C 3.44405 1.87399 1.72041 -0.02652 -0.07547 -0.02319 160.76914 -11.11549 511.03689 0.00099 0.00000 0.00000 0.00000 + C 4.32397 2.60402 2.58861 0.04936 0.05323 0.00503 -7.41199 304.88977 811.94909 0.00406 0.00000 0.00000 0.00000 + C 3.63100 0.03435 -0.10405 -0.05790 0.00671 0.08726 1211.78760 -359.58239 -258.42805 -0.01681 0.00000 0.00000 0.00000 + C 4.49345 1.01608 0.89448 -0.07731 -0.04525 0.03025 600.54619 -339.25496 -547.06944 0.00400 0.00000 0.00000 0.00000 +16 +time= 998.000 (fs) Energy= -92.24354 (Hartree) Temperature= 555.556 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06343 3.46203 3.57634 0.00295 0.05800 -0.03298 -119.06460 -161.12219 -1180.49475 0.00579 0.00000 0.00000 0.00000 + C 0.97392 4.39747 4.49781 -0.04352 -0.02437 -0.00760 -767.83470 958.14260 712.98574 -0.00743 0.00000 0.00000 0.00000 + C 0.07507 1.70729 1.84248 -0.02916 0.04911 -0.06217 783.45388 -426.61223 73.14917 -0.00239 0.00000 0.00000 0.00000 + C 1.00180 2.59202 2.66198 -0.04670 0.00652 0.05479 385.93890 766.89832 -769.30355 -0.00716 0.00000 0.00000 0.00000 + C 1.75135 -0.07128 1.83009 0.05635 0.00910 0.00415 639.71750 -469.05583 -432.98570 0.00329 0.00000 0.00000 0.00000 + C 2.72570 0.83880 2.79005 -0.02333 0.02939 -0.06390 -1101.58674 -426.41598 0.13078 0.00276 0.00000 0.00000 0.00000 + C 1.82333 1.80238 3.66787 0.06403 -0.01364 -0.05264 -784.80302 -805.51866 179.86643 0.01477 0.00000 0.00000 0.00000 + C 2.70719 2.67146 4.48247 0.03775 0.01991 0.01512 26.39740 1367.77016 -683.85670 0.00282 0.00000 0.00000 0.00000 + C 1.72171 1.75391 -0.07609 -0.03754 0.02103 0.02770 -162.42809 588.05215 1323.76484 -0.01176 0.00000 0.00000 0.00000 + C 2.49224 2.79430 0.69019 0.06396 -0.04910 0.11804 54.91297 496.87592 189.49622 -0.02138 0.00000 0.00000 0.00000 + C 1.73391 3.61300 1.85109 0.00921 0.02821 -0.09268 -282.17649 -710.13013 464.25468 0.00492 0.00000 0.00000 0.00000 + C 2.62285 4.51676 2.67698 0.07317 -0.07276 -0.00769 -173.10436 -522.18624 -805.49191 0.02391 0.00000 0.00000 0.00000 + C 3.44456 1.87076 1.72456 -0.02738 -0.06930 -0.02283 51.00264 -323.22056 415.20724 -0.00293 0.00000 0.00000 0.00000 + C 4.32594 2.60927 2.59694 0.05318 0.04016 -0.00215 196.54292 524.86556 832.81466 0.00496 0.00000 0.00000 0.00000 + C 3.64073 0.03103 -0.10302 -0.06777 0.01514 0.08378 972.26932 -331.90601 102.42367 -0.01474 0.00000 0.00000 0.00000 + C 4.49626 1.01082 0.89026 -0.08488 -0.04725 0.04072 280.76246 -526.43689 -421.96081 0.00457 0.00000 0.00000 0.00000 +16 +time= 999.000 (fs) Energy= -92.24908 (Hartree) Temperature= 596.197 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 + C 0.06236 3.46282 3.56317 0.00041 0.06275 -0.02174 -106.96734 78.61925 -1316.77853 0.00533 0.00000 0.00000 0.00000 + C 0.96444 4.40604 4.50463 -0.03243 -0.03431 -0.01356 -947.86222 857.34964 681.65738 -0.00545 0.00000 0.00000 0.00000 + C 0.08170 1.70506 1.84065 -0.03682 0.05635 -0.05993 662.80637 -223.59744 -183.79956 -0.00184 0.00000 0.00000 0.00000 + C 1.00373 2.59996 2.65656 -0.04989 -0.00827 0.06027 192.76037 793.82914 -542.70335 -0.00694 0.00000 0.00000 0.00000 + C 1.76008 -0.07560 1.82593 0.04391 0.02034 0.00724 872.61123 -431.49037 -415.75113 0.00227 0.00000 0.00000 0.00000 + C 2.71372 0.83575 2.78741 -0.01590 0.02625 -0.06552 -1198.12255 -304.93202 -263.99052 0.00500 0.00000 0.00000 0.00000 + C 1.81813 1.79376 3.66750 0.06825 0.00036 -0.05489 -520.13326 -861.93585 -37.67460 0.01335 0.00000 0.00000 0.00000 + C 2.70901 2.68596 4.47626 0.03918 0.00162 0.01395 182.38686 1450.06440 -621.24446 0.00084 0.00000 0.00000 0.00000 + C 1.71854 1.76066 -0.06171 -0.03155 0.01452 0.01546 -317.73058 674.95774 1438.38785 -0.01183 0.00000 0.00000 0.00000 + C 2.49543 2.79723 0.69697 0.06490 -0.05415 0.11403 319.28047 293.81318 677.63563 -0.01985 0.00000 0.00000 0.00000 + C 1.73147 3.60706 1.85190 0.01525 0.03492 -0.09815 -244.17914 -593.53385 81.14669 0.00589 0.00000 0.00000 0.00000 + C 2.62415 4.50853 2.66861 0.06923 -0.06130 0.00677 129.35790 -823.03917 -837.19576 0.02154 0.00000 0.00000 0.00000 + C 3.44393 1.86466 1.72777 -0.02610 -0.05976 -0.02039 -62.29520 -609.77381 320.91898 -0.00707 0.00000 0.00000 0.00000 + C 4.33010 2.61618 2.60518 0.05399 0.02536 -0.00830 416.35513 690.86370 824.01231 0.00625 0.00000 0.00000 0.00000 + C 3.64765 0.02834 -0.09854 -0.07481 0.02223 0.07738 691.99018 -269.34685 448.90769 -0.01242 0.00000 0.00000 0.00000 + C 4.49556 1.00360 0.88772 -0.08740 -0.04697 0.04701 -70.25823 -721.84769 -253.52861 0.00494 0.00000 0.00000 0.00000 diff --git a/tests/openmx/Graphite.dat b/tests/openmx/Graphite.dat new file mode 100644 index 00000000..add1a45b --- /dev/null +++ b/tests/openmx/Graphite.dat @@ -0,0 +1,97 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name Graphite +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 1 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 1 + + +Atoms.Number 32 +Atoms.SpeciesAndCoordinates.Unit Ang + + +Atoms.UnitVectors.Unit Ang + + +# +# SCF or Electronic System +# + +scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization Off # On|Off|NC +scf.ElectronicTemperature 300.0 # default=300 (K) +scf.energycutoff 200.0 # default=150 (Ry) +scf.maxIter 60 # default=40 +scf.EigenvalueSolver band # DC|GDC|Cluster|Band +scf.Kgrid 5 5 1 # means 4x4x4 +scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.010 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.002 # default=0.40 +scf.Mixing.History 7 # default=5 +scf.Mixing.StartPulay 5 # default=6 +scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) + +# +# MD or Geometry Optimization +# + +MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH +MD.maxIter 1000 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +NH.Mass.HeatBath 30.0 # default = 20.0 + + diff --git a/tests/openmx/Graphite.md b/tests/openmx/Graphite.md new file mode 100644 index 00000000..e76fd93d --- /dev/null +++ b/tests/openmx/Graphite.md @@ -0,0 +1,34000 @@ +32 +time= 0.000 (fs) Energy= -186.59548 (Hartree) Temperature= 1000.000 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.00000 0.00000 0.00000 0.00122 -0.00002 -0.00000 1047.89126 -575.67383 736.90397 -0.00000 0.00000 0.00000 0.00000 + C 2.84000 0.00000 0.00000 -0.00122 -0.00002 -0.00000 689.77878 790.71348 -932.06238 0.00000 0.00000 0.00000 0.00000 + C 0.71000 1.22976 0.00000 -0.00122 0.00002 0.00000 -682.70577 791.12503 -1028.47014 0.00000 0.00000 0.00000 0.00000 + C 2.13000 1.22976 0.00000 0.00122 0.00002 0.00000 508.46613 -469.03267 1161.49741 -0.00000 0.00000 0.00000 0.00000 + C 0.00000 0.00000 10.00000 0.00122 -0.00002 -0.00000 -474.68616 -192.08355 1230.94472 -0.00000 0.00000 0.00000 0.00000 + C 2.84000 0.00000 10.00000 -0.00122 -0.00002 -0.00000 1200.92786 175.01639 475.42769 0.00000 0.00000 0.00000 0.00000 + C 0.71000 1.22976 10.00000 -0.00122 0.00002 0.00000 -916.14636 23.73549 -1344.14065 0.00000 0.00000 0.00000 0.00000 + C 2.13000 1.22976 10.00000 0.00122 0.00002 0.00000 -755.79382 -1225.41456 652.12465 0.00000 0.00000 0.00000 0.00000 + C 0.00000 2.45951 0.00000 0.00122 -0.00002 0.00000 -1035.56915 -517.35497 -1238.75613 -0.00000 0.00000 0.00000 0.00000 + C 2.84000 2.45951 0.00000 -0.00122 -0.00002 0.00000 -883.30511 825.05213 -777.24653 0.00000 0.00000 0.00000 0.00000 + C 0.71000 3.68927 0.00000 -0.00122 0.00002 -0.00000 0.22200 1162.63620 284.59465 0.00000 0.00000 0.00000 0.00000 + C 2.13000 3.68927 0.00000 0.00122 0.00002 0.00000 -1267.95622 585.44636 -34.60629 -0.00000 0.00000 0.00000 0.00000 + C 0.00000 2.45951 10.00000 0.00122 -0.00002 -0.00000 -71.33532 1114.38581 -770.97089 0.00000 0.00000 0.00000 0.00000 + C 2.84000 2.45951 10.00000 -0.00122 -0.00002 -0.00000 988.41068 -131.22765 856.63363 0.00000 0.00000 0.00000 0.00000 + C 0.71000 3.68927 10.00000 -0.00122 0.00002 -0.00000 -373.47143 1023.60427 -875.19984 -0.00000 0.00000 0.00000 0.00000 + C 2.13000 3.68927 10.00000 0.00122 0.00002 0.00000 -455.05099 604.60325 962.47592 -0.00000 0.00000 0.00000 0.00000 + C 4.26000 0.00000 0.00000 0.00122 -0.00002 -0.00000 -1070.53037 828.75091 -117.79398 0.00000 0.00000 0.00000 0.00000 + C 7.10000 0.00000 0.00000 -0.00122 -0.00002 -0.00000 -1179.62516 -1071.54282 264.96725 -0.00000 0.00000 0.00000 0.00000 + C 4.97000 1.22976 0.00000 -0.00122 0.00002 -0.00000 897.99560 -602.13353 -1241.42346 -0.00000 0.00000 0.00000 0.00000 + C 6.39000 1.22976 0.00000 0.00122 0.00002 -0.00000 -1139.65468 -329.63142 -1168.37787 0.00000 0.00000 0.00000 0.00000 + C 4.26000 0.00000 10.00000 0.00122 -0.00002 0.00000 -626.40491 797.18085 701.87626 0.00000 0.00000 0.00000 0.00000 + C 7.10000 0.00000 10.00000 -0.00122 -0.00002 0.00000 1167.72033 -1045.57957 -40.95541 -0.00000 0.00000 0.00000 0.00000 + C 4.97000 1.22976 10.00000 -0.00122 0.00002 0.00000 -689.10632 1092.61743 -115.37810 -0.00000 0.00000 0.00000 0.00000 + C 6.39000 1.22976 10.00000 0.00122 0.00002 -0.00000 449.63877 -139.14682 -1560.06413 0.00000 0.00000 0.00000 0.00000 + C 4.26000 2.45951 0.00000 0.00122 -0.00002 0.00000 -202.79731 803.17047 855.30981 0.00000 0.00000 0.00000 0.00000 + C 7.10000 2.45951 0.00000 -0.00122 -0.00002 -0.00000 780.79379 -1047.90513 720.90892 0.00000 0.00000 0.00000 0.00000 + C 4.97000 3.68927 0.00000 -0.00122 0.00002 0.00000 693.71223 -1012.48157 822.91661 0.00000 0.00000 0.00000 0.00000 + C 6.39000 3.68927 0.00000 0.00122 0.00002 -0.00000 -1018.34530 -406.96592 919.11843 0.00000 0.00000 0.00000 0.00000 + C 4.26000 2.45951 10.00000 0.00122 -0.00002 -0.00000 1003.21909 -778.24228 -1048.88701 0.00000 0.00000 0.00000 0.00000 + C 7.10000 2.45951 10.00000 -0.00122 -0.00002 -0.00000 1205.05251 -712.45208 417.73873 -0.00000 0.00000 0.00000 0.00000 + C 4.97000 3.68927 10.00000 -0.00122 0.00002 -0.00000 1316.23049 32.02099 292.59329 0.00000 0.00000 0.00000 0.00000 + C 6.39000 3.68927 10.00000 0.00122 0.00002 0.00000 892.42487 -393.19069 938.30086 -0.00000 0.00000 0.00000 0.00000 +32 +time= 1.000 (fs) Energy= -186.58931 (Hartree) Temperature= 999.365 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.01050 -0.00576 0.00737 -0.02166 0.01322 -0.00221 1050.41383 -575.71734 736.90397 -0.00000 0.00000 0.00000 0.00000 + C 2.84687 0.00791 -0.00932 -0.01494 -0.00828 0.00418 687.25621 790.66991 -932.06238 0.00378 0.00000 0.00000 0.00000 + C 0.70315 1.23767 -0.01028 0.00945 -0.01222 0.00337 -685.22835 791.16854 -1028.47014 -0.00146 0.00000 0.00000 0.00000 + C 2.13511 1.22507 0.01161 -0.00894 0.01456 -0.00665 510.98870 -468.98909 1161.49741 -0.00046 0.00000 0.00000 0.00000 + C -0.00472 -0.00192 10.01231 0.00762 0.00687 -0.00563 -472.16359 -192.12705 1230.94472 0.00763 0.00000 0.00000 0.00000 + C 2.85198 0.00175 10.00475 -0.02027 -0.00421 0.00142 1198.40529 174.97281 475.42769 0.00902 0.00000 0.00000 0.00000 + C 0.70081 1.23000 9.98656 0.00515 0.00265 0.00479 -918.66893 23.77900 -1344.14065 -0.00506 0.00000 0.00000 0.00000 + C 2.12247 1.21751 10.00652 0.00993 0.01640 -0.00238 -753.27125 -1225.37098 652.12465 -0.00202 0.00000 0.00000 0.00000 + C -0.01033 2.45434 -0.01239 0.01420 0.01101 0.00339 -1033.04658 -517.39848 -1238.75613 -0.00058 0.00000 0.00000 0.00000 + C 2.83114 2.46776 -0.00777 0.00474 -0.00466 0.00437 -885.82768 825.00855 -777.24653 -0.00253 0.00000 0.00000 0.00000 + C 0.70998 3.70090 0.00285 -0.00630 -0.01736 -0.00075 -2.30057 1162.67971 284.59465 0.00349 0.00000 0.00000 0.00000 + C 2.11735 3.69512 -0.00035 0.01503 0.00138 -0.00153 -1265.43365 585.48994 -34.60629 -0.00095 0.00000 0.00000 0.00000 + C -0.00069 2.47065 9.99229 0.00882 -0.01035 -0.00017 -68.81275 1114.34230 -770.97089 0.00138 0.00000 0.00000 0.00000 + C 2.84986 2.45820 10.00857 -0.01709 -0.00162 -0.00190 985.88811 -131.27122 856.63363 -0.00734 0.00000 0.00000 0.00000 + C 0.70624 3.69951 9.99125 0.00541 -0.00689 0.00457 -375.99400 1023.64777 -875.19984 0.00046 0.00000 0.00000 0.00000 + C 2.12547 3.69532 10.00962 0.01263 -0.00826 -0.00249 -452.52842 604.64682 962.47592 -0.00485 0.00000 0.00000 0.00000 + C 4.24932 0.00829 -0.00118 0.02292 -0.01358 -0.00145 -1068.00779 828.70740 -117.79398 -0.00321 0.00000 0.00000 0.00000 + C 7.08818 -0.01072 0.00265 0.01107 0.00681 -0.00063 -1182.14773 -1071.58639 264.96725 -0.00635 0.00000 0.00000 0.00000 + C 4.97895 1.22374 -0.01241 -0.02440 0.01155 0.00306 895.47303 -602.09002 -1241.42346 0.00240 0.00000 0.00000 0.00000 + C 6.37863 1.22646 -0.01168 0.02066 -0.00553 0.00277 -1137.13211 -329.58785 -1168.37787 0.00383 0.00000 0.00000 0.00000 + C 4.25376 0.00797 10.00702 0.01987 -0.00862 -0.00075 -623.88234 797.13735 701.87626 -0.00203 0.00000 0.00000 0.00000 + C 7.11165 -0.01046 9.99959 -0.01734 0.01045 0.00088 1165.19775 -1045.62315 -40.95541 0.00264 0.00000 0.00000 0.00000 + C 4.96308 1.24069 9.99885 0.01562 -0.01712 -0.00209 -691.62889 1092.66093 -115.37809 0.00449 0.00000 0.00000 0.00000 + C 6.39452 1.22837 9.98440 0.00033 -0.00500 0.00435 452.16134 -139.10324 -1560.06413 -0.01040 0.00000 0.00000 0.00000 + C 4.25800 2.46754 0.00855 0.00119 -0.01250 -0.00395 -200.27474 803.12697 855.30981 -0.00267 0.00000 0.00000 0.00000 + C 7.10778 2.44903 0.00721 -0.02017 0.00651 -0.00342 778.27121 -1047.94871 720.90892 -0.00195 0.00000 0.00000 0.00000 + C 4.97691 3.67915 0.00823 -0.02016 0.01641 -0.00049 691.18966 -1012.43807 822.91661 0.00289 0.00000 0.00000 0.00000 + C 6.37984 3.68520 0.00919 0.01726 -0.00729 -0.00008 -1015.82273 -406.92234 919.11843 0.00379 0.00000 0.00000 0.00000 + C 4.27006 2.45173 9.98951 -0.00656 0.01986 0.00411 1005.74166 -778.28579 -1048.88701 0.00808 0.00000 0.00000 0.00000 + C 7.11203 2.45239 10.00418 -0.01315 0.00449 -0.00268 1202.52994 -712.49566 417.73873 0.00469 0.00000 0.00000 0.00000 + C 4.98314 3.68959 10.00293 -0.01087 0.00352 -0.00048 1313.70792 32.06449 292.59329 -0.00852 0.00000 0.00000 0.00000 + C 6.39895 3.68534 10.00938 -0.00004 -0.00212 -0.00148 894.94744 -393.14711 938.30086 0.00180 0.00000 0.00000 0.00000 +32 +time= 2.000 (fs) Energy= -186.57266 (Hartree) Temperature= 922.279 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.02011 -0.01097 0.01465 -0.04235 0.02689 -0.00448 961.03542 -521.19070 727.91545 0.00011 0.00000 0.00000 0.00000 + C 2.85313 0.01547 -0.01847 -0.02828 -0.01590 0.00812 625.59757 756.55525 -914.97998 0.00726 0.00000 0.00000 0.00000 + C 0.69668 1.24508 -0.02043 0.01938 -0.02405 0.00683 -646.29604 740.78177 -1014.74655 -0.00315 0.00000 0.00000 0.00000 + C 2.13985 1.22098 0.02296 -0.01850 0.02844 -0.01329 474.13935 -408.87436 1134.19984 -0.00123 0.00000 0.00000 0.00000 + C -0.00913 -0.00356 10.02439 0.01420 0.01373 -0.01099 -440.73452 -163.77660 1207.90802 0.01471 0.00000 0.00000 0.00000 + C 2.86313 0.00333 10.00957 -0.03872 -0.00799 0.00274 1114.84094 157.60024 481.39354 0.01761 0.00000 0.00000 0.00000 + C 0.69184 1.23035 9.97331 0.01182 0.00494 0.00951 -897.54645 34.75291 -1324.61208 -0.01023 0.00000 0.00000 0.00000 + C 2.11534 1.20593 10.01295 0.01736 0.03080 -0.00472 -712.36883 -1157.77922 642.40220 -0.00387 0.00000 0.00000 0.00000 + C -0.02008 2.44962 -0.02464 0.02646 0.02063 0.00664 -974.54029 -471.99543 -1224.98721 -0.00087 0.00000 0.00000 0.00000 + C 2.82248 2.47582 -0.01537 0.01037 -0.00907 0.00873 -866.39411 805.86891 -759.34879 -0.00520 0.00000 0.00000 0.00000 + C 0.70969 3.71181 0.00566 -0.01037 -0.03383 -0.00168 -28.35084 1091.08884 281.55262 0.00736 0.00000 0.00000 0.00000 + C 2.10531 3.70104 -0.00076 0.02855 0.00206 -0.00309 -1203.52965 591.30224 -40.96433 -0.00194 0.00000 0.00000 0.00000 + C -0.00101 2.48137 9.98457 0.01607 -0.01995 -0.00043 -32.36047 1071.76678 -771.80773 0.00305 0.00000 0.00000 0.00000 + C 2.85901 2.45682 10.01706 -0.03082 -0.00250 -0.00380 915.39341 -137.99300 848.93939 -0.01412 0.00000 0.00000 0.00000 + C 0.70270 3.70946 9.98268 0.01214 -0.01376 0.00895 -353.67645 995.36236 -856.47764 0.00067 0.00000 0.00000 0.00000 + C 2.12147 3.70102 10.01915 0.02261 -0.01561 -0.00493 -400.38792 570.58082 952.33993 -0.00946 0.00000 0.00000 0.00000 + C 4.23959 0.01601 -0.00242 0.04288 -0.02470 -0.00265 -973.45354 772.68765 -123.80456 -0.00594 0.00000 0.00000 0.00000 + C 7.07681 -0.02115 0.00527 0.02151 0.01327 -0.00129 -1136.57322 -1043.65320 262.39278 -0.01233 0.00000 0.00000 0.00000 + C 4.98690 1.21819 -0.02470 -0.04635 0.02139 0.00629 794.73477 -554.45861 -1229.01493 0.00461 0.00000 0.00000 0.00000 + C 6.36811 1.22294 -0.02325 0.03956 -0.01040 0.00569 -1051.93393 -352.52431 -1157.13537 0.00710 0.00000 0.00000 0.00000 + C 4.24834 0.01559 10.01401 0.03762 -0.01590 -0.00156 -541.82252 761.61982 698.89830 -0.00401 0.00000 0.00000 0.00000 + C 7.12259 -0.02048 9.99922 -0.03285 0.01986 0.00153 1093.71343 -1002.63199 -37.33392 0.00549 0.00000 0.00000 0.00000 + C 4.95681 1.25091 9.99761 0.03212 -0.03497 -0.00402 -627.17441 1022.07290 -124.04964 0.00900 0.00000 0.00000 0.00000 + C 6.39906 1.22677 9.96898 -0.00045 -0.00915 0.00881 453.59671 -159.79846 -1542.36106 -0.02032 0.00000 0.00000 0.00000 + C 4.25604 2.47506 0.01694 0.00022 -0.02358 -0.00802 -195.38565 751.60333 839.15183 -0.00541 0.00000 0.00000 0.00000 + C 7.11473 2.43882 0.01428 -0.03834 0.01203 -0.00651 695.01874 -1021.23376 706.90373 -0.00365 0.00000 0.00000 0.00000 + C 4.98299 3.66970 0.01644 -0.03734 0.03030 -0.00112 607.97351 -944.80438 821.04509 0.00604 0.00000 0.00000 0.00000 + C 6.37040 3.68083 0.01838 0.03255 -0.01343 -0.00018 -944.65445 -437.13442 918.94125 0.00726 0.00000 0.00000 0.00000 + C 4.27985 2.44476 9.97919 -0.01535 0.03994 0.00807 978.80537 -696.32173 -1032.08581 0.01547 0.00000 0.00000 0.00000 + C 7.12351 2.44544 10.00824 -0.02468 0.00850 -0.00516 1148.37189 -694.08927 406.71181 0.00905 0.00000 0.00000 0.00000 + C 4.99583 3.69006 10.00583 -0.01935 0.00614 -0.00097 1269.02483 46.62848 290.65703 -0.01638 0.00000 0.00000 0.00000 + C 6.40790 3.68132 10.01871 -0.00167 -0.00411 -0.00290 894.93738 -402.01286 932.35679 0.00335 0.00000 0.00000 0.00000 +32 +time= 3.000 (fs) Energy= -186.54962 (Hartree) Temperature= 789.342 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.02798 -0.01507 0.02175 -0.05977 0.03944 -0.00675 786.87373 -410.53593 710.16782 0.00029 0.00000 0.00000 0.00000 + C 2.85822 0.02239 -0.02729 -0.03992 -0.02223 0.01176 509.29454 691.59195 -882.40246 0.01015 0.00000 0.00000 0.00000 + C 0.69102 1.25150 -0.03031 0.02770 -0.03430 0.01031 -566.83824 642.08221 -987.59073 -0.00479 0.00000 0.00000 0.00000 + C 2.14383 1.21806 0.03376 -0.02680 0.04042 -0.01975 398.13590 -291.67651 1080.40642 -0.00219 0.00000 0.00000 0.00000 + C -0.01295 -0.00463 10.03603 0.02029 0.01997 -0.01602 -382.45088 -107.15645 1163.72953 0.02082 0.00000 0.00000 0.00000 + C 2.87269 0.00457 10.01450 -0.05466 -0.01111 0.00394 955.84664 124.72523 493.22698 0.02509 0.00000 0.00000 0.00000 + C 0.68334 1.23090 9.96045 0.01867 0.00686 0.01414 -849.60909 55.22276 -1286.71463 -0.01507 0.00000 0.00000 0.00000 + C 2.10893 1.19561 10.01918 0.02328 0.04276 -0.00695 -641.33131 -1031.62370 623.53512 -0.00549 0.00000 0.00000 0.00000 + C -0.02874 2.44574 -0.03663 0.03701 0.02835 0.00974 -866.13890 -387.17247 -1198.84120 -0.00101 0.00000 0.00000 0.00000 + C 2.81423 2.48351 -0.02261 0.01556 -0.01298 0.01296 -824.42199 769.22482 -724.08307 -0.00775 0.00000 0.00000 0.00000 + C 0.70898 3.72133 0.00841 -0.01348 -0.04817 -0.00265 -71.25869 952.30502 274.87822 0.01121 0.00000 0.00000 0.00000 + C 2.09444 3.70704 -0.00129 0.04075 0.00189 -0.00459 -1086.73627 600.44291 -53.81246 -0.00278 0.00000 0.00000 0.00000 + C -0.00067 2.49127 9.97683 0.02220 -0.02837 -0.00072 34.10335 990.39744 -774.45269 0.00487 0.00000 0.00000 0.00000 + C 2.86690 2.45533 10.02540 -0.04157 -0.00269 -0.00571 788.89681 -148.47674 834.12588 -0.02001 0.00000 0.00000 0.00000 + C 0.69966 3.71885 9.97448 0.01864 -0.02015 0.01307 -303.84809 939.49569 -820.38380 0.00063 0.00000 0.00000 0.00000 + C 2.11840 3.70609 10.02848 0.03050 -0.02185 -0.00726 -307.29384 506.61683 932.96921 -0.01340 0.00000 0.00000 0.00000 + C 4.23161 0.02273 -0.00377 0.05921 -0.03330 -0.00360 -797.13106 671.34839 -134.90542 -0.00803 0.00000 0.00000 0.00000 + C 7.06632 -0.03105 0.00785 0.03011 0.01897 -0.00196 -1048.80690 -989.87986 257.34010 -0.01742 0.00000 0.00000 0.00000 + C 4.99294 1.21353 -0.03675 -0.06476 0.02914 0.00953 603.86553 -466.59337 -1204.31779 0.00639 0.00000 0.00000 0.00000 + C 6.35922 1.21898 -0.03460 0.05566 -0.01426 0.00866 -889.42783 -395.94664 -1134.86457 0.00963 0.00000 0.00000 0.00000 + C 4.24448 0.02255 10.02094 0.05275 -0.02178 -0.00236 -386.77504 696.66977 693.19926 -0.00587 0.00000 0.00000 0.00000 + C 7.13218 -0.02970 9.99891 -0.04647 0.02783 0.00193 959.00519 -921.54210 -31.07077 0.00843 0.00000 0.00000 0.00000 + C 4.95186 1.25969 9.99620 0.04695 -0.05147 -0.00572 -494.96744 878.52056 -140.82180 0.01329 0.00000 0.00000 0.00000 + C 6.40358 1.22479 9.95390 -0.00120 -0.01225 0.01330 452.20548 -197.81438 -1507.59887 -0.02911 0.00000 0.00000 0.00000 + C 4.25410 2.48161 0.02501 -0.00169 -0.03273 -0.01205 -194.69010 654.84817 806.87175 -0.00798 0.00000 0.00000 0.00000 + C 7.12010 2.42909 0.02109 -0.05392 0.01644 -0.00931 537.15443 -972.55713 680.70798 -0.00496 0.00000 0.00000 0.00000 + C 4.98753 3.66149 0.02461 -0.05123 0.04132 -0.00187 454.14302 -820.47337 817.27686 0.00911 0.00000 0.00000 0.00000 + C 6.36229 3.67590 0.02757 0.04549 -0.01803 -0.00031 -811.00397 -493.14871 919.17321 0.01013 0.00000 0.00000 0.00000 + C 4.28901 2.43945 9.96919 -0.02433 0.05816 0.01183 916.35787 -531.85288 -999.84184 0.02152 0.00000 0.00000 0.00000 + C 7.13398 2.43885 10.01210 -0.03480 0.01188 -0.00745 1047.49899 -659.68853 385.80582 0.01275 0.00000 0.00000 0.00000 + C 5.00773 3.69078 10.00870 -0.02641 0.00788 -0.00146 1190.33926 72.09237 286.95660 -0.02303 0.00000 0.00000 0.00000 + C 6.41679 3.67712 10.02792 -0.00384 -0.00569 -0.00432 889.00889 -419.44534 921.33134 0.00459 0.00000 0.00000 0.00000 +32 +time= 4.000 (fs) Energy= -186.52576 (Hartree) Temperature= 634.673 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.03340 -0.01756 0.02859 -0.07298 0.04905 -0.00894 541.87540 -248.51005 684.43084 0.00044 0.00000 0.00000 0.00000 + C 2.86168 0.02841 -0.03566 -0.04853 -0.02674 0.01507 345.60967 601.71908 -836.55475 0.01212 0.00000 0.00000 0.00000 + C 0.68648 1.25652 -0.03979 0.03380 -0.04191 0.01369 -453.90560 502.07397 -948.06748 -0.00607 0.00000 0.00000 0.00000 + C 2.14672 1.21681 0.04378 -0.03330 0.04941 -0.02587 288.42322 -125.21513 1001.98216 -0.00316 0.00000 0.00000 0.00000 + C -0.01595 -0.00488 10.04704 0.02523 0.02508 -0.02069 -299.64605 -24.78826 1101.01437 0.02561 0.00000 0.00000 0.00000 + C 2.88002 0.00536 10.01961 -0.06613 -0.01330 0.00502 732.55166 79.12352 511.06586 0.03087 0.00000 0.00000 0.00000 + C 0.67559 1.23174 9.94812 0.02550 0.00833 0.01853 -774.97004 83.82401 -1232.29239 -0.01912 0.00000 0.00000 0.00000 + C 2.10346 1.18703 10.02515 0.02761 0.05198 -0.00904 -546.96218 -857.83036 596.66879 -0.00679 0.00000 0.00000 0.00000 + C -0.03589 2.44303 -0.04825 0.04493 0.03371 0.01266 -715.59237 -271.00147 -1162.34198 -0.00120 0.00000 0.00000 0.00000 + C 2.80661 2.49069 -0.02933 0.02011 -0.01624 0.01690 -762.56855 717.92856 -672.75131 -0.00991 0.00000 0.00000 0.00000 + C 0.70771 3.72889 0.01106 -0.01585 -0.05901 -0.00367 -127.28602 755.86412 264.74216 0.01455 0.00000 0.00000 0.00000 + C 2.08523 3.71314 -0.00202 0.05066 0.00108 -0.00596 -921.40468 610.17354 -73.02763 -0.00325 0.00000 0.00000 0.00000 + C 0.00059 2.50004 9.96903 0.02636 -0.03524 -0.00095 126.14412 876.06708 -779.93947 0.00669 0.00000 0.00000 0.00000 + C 2.87309 2.45373 10.03353 -0.04888 -0.00222 -0.00758 619.27051 -160.06627 813.06277 -0.02473 0.00000 0.00000 0.00000 + C 0.69739 3.72745 9.96679 0.02455 -0.02571 0.01688 -227.61600 859.04815 -768.90494 0.00036 0.00000 0.00000 0.00000 + C 2.11658 3.71027 10.03754 0.03591 -0.02679 -0.00952 -181.96199 417.75033 905.79562 -0.01628 0.00000 0.00000 0.00000 + C 4.22607 0.02808 -0.00527 0.07015 -0.03966 -0.00438 -554.45030 535.57571 -150.30021 -0.00933 0.00000 0.00000 0.00000 + C 7.05705 -0.04020 0.01035 0.03702 0.02373 -0.00262 -927.43898 -914.43729 250.00045 -0.02117 0.00000 0.00000 0.00000 + C 4.99632 1.21005 -0.04843 -0.07735 0.03479 0.01270 337.59567 -347.38634 -1168.72073 0.00761 0.00000 0.00000 0.00000 + C 6.35260 1.21442 -0.04563 0.06665 -0.01686 0.01158 -661.75786 -456.26804 -1102.64766 0.01130 0.00000 0.00000 0.00000 + C 4.24278 0.02864 10.02780 0.06352 -0.02641 -0.00316 -169.54574 608.68052 685.58021 -0.00749 0.00000 0.00000 0.00000 + C 7.13988 -0.03779 9.99867 -0.05697 0.03403 0.00225 769.61553 -809.21804 -23.21051 0.01130 0.00000 0.00000 0.00000 + C 4.94884 1.26637 9.99455 0.05860 -0.06412 -0.00717 -302.10081 668.14394 -164.98055 0.01710 0.00000 0.00000 0.00000 + C 6.40807 1.22230 9.93933 -0.00197 -0.01425 0.01763 448.68516 -249.15870 -1457.36124 -0.03625 0.00000 0.00000 0.00000 + C 4.25207 2.48682 0.03261 -0.00422 -0.03964 -0.01596 -202.30616 521.38331 759.48079 -0.01008 0.00000 0.00000 0.00000 + C 7.12326 2.42002 0.02753 -0.06510 0.01981 -0.01180 315.57561 -907.53732 644.24712 -0.00573 0.00000 0.00000 0.00000 + C 4.98997 3.65497 0.03273 -0.06050 0.04941 -0.00267 243.43856 -651.94010 812.08724 0.01175 0.00000 0.00000 0.00000 + C 6.35603 3.67020 0.03678 0.05442 -0.02091 -0.00049 -625.20106 -569.35578 920.75846 0.01213 0.00000 0.00000 0.00000 + C 4.29719 2.43652 9.95965 -0.03226 0.07191 0.01535 818.51864 -292.68481 -954.07991 0.02564 0.00000 0.00000 0.00000 + C 7.14305 2.43272 10.01566 -0.04257 0.01457 -0.00957 906.70250 -612.57656 356.14021 0.01555 0.00000 0.00000 0.00000 + C 5.01858 3.69183 10.01152 -0.03193 0.00880 -0.00187 1084.76408 104.94246 281.79471 -0.02795 0.00000 0.00000 0.00000 + C 6.42555 3.67268 10.03698 -0.00658 -0.00662 -0.00568 875.94408 -444.32380 906.32900 0.00551 0.00000 0.00000 0.00000 +32 +time= 5.000 (fs) Energy= -186.50655 (Hartree) Temperature= 496.438 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.03583 -0.01803 0.03511 -0.08121 0.05408 -0.01102 242.77409 -46.68392 651.81047 0.00043 0.00000 0.00000 0.00000 + C 2.86314 0.03335 -0.04346 -0.05298 -0.02906 0.01812 146.62774 494.78134 -779.71076 0.01293 0.00000 0.00000 0.00000 + C 0.68331 1.25984 -0.04877 0.03713 -0.04608 0.01680 -316.69542 331.56826 -897.70413 -0.00674 0.00000 0.00000 0.00000 + C 2.14824 1.21760 0.05279 -0.03759 0.05458 -0.03148 152.20200 78.92840 901.25154 -0.00399 0.00000 0.00000 0.00000 + C -0.01792 -0.00409 10.05726 0.02834 0.02841 -0.02492 -196.96025 79.06025 1022.46372 0.02882 0.00000 0.00000 0.00000 + C 2.88465 0.00561 10.02496 -0.07155 -0.01440 0.00595 463.10786 24.45435 535.21530 0.03448 0.00000 0.00000 0.00000 + C 0.66885 1.23293 9.93649 0.03210 0.00932 0.02262 -674.33445 118.93024 -1163.74876 -0.02199 0.00000 0.00000 0.00000 + C 2.09910 1.18056 10.03078 0.03042 0.05837 -0.01104 -436.05437 -647.91077 563.05523 -0.00771 0.00000 0.00000 0.00000 + C -0.04123 2.44170 -0.05943 0.04942 0.03645 0.01550 -533.96546 -132.98872 -1117.65885 -0.00163 0.00000 0.00000 0.00000 + C 2.79977 2.49724 -0.03541 0.02395 -0.01878 0.02045 -684.22877 655.34498 -607.23191 -0.01143 0.00000 0.00000 0.00000 + C 0.70577 3.73405 0.01357 -0.01775 -0.06523 -0.00467 -193.87018 516.10057 251.18648 0.01690 0.00000 0.00000 0.00000 + C 2.07806 3.71933 -0.00301 0.05737 -0.00030 -0.00713 -717.38386 618.71782 -98.31881 -0.00310 0.00000 0.00000 0.00000 + C 0.00295 2.50739 9.96114 0.02795 -0.04039 -0.00103 236.32967 735.70857 -789.17019 0.00831 0.00000 0.00000 0.00000 + C 2.87730 2.45203 10.04140 -0.05261 -0.00122 -0.00944 420.65344 -170.36818 786.94417 -0.02806 0.00000 0.00000 0.00000 + C 0.69612 3.73503 9.95975 0.02944 -0.03006 0.02037 -127.28794 758.12203 -704.09954 -0.00008 0.00000 0.00000 0.00000 + C 2.11624 3.71336 10.04626 0.03857 -0.03041 -0.01157 -34.21186 309.38019 872.27495 -0.01777 0.00000 0.00000 0.00000 + C 4.22340 0.03183 -0.00696 0.07436 -0.04404 -0.00497 -267.12657 374.61292 -169.56763 -0.00978 0.00000 0.00000 0.00000 + C 7.04925 -0.04842 0.01275 0.04245 0.02740 -0.00321 -780.05963 -822.10762 240.72582 -0.02319 0.00000 0.00000 0.00000 + C 4.99651 1.20800 -0.05967 -0.08239 0.03836 0.01569 18.99038 -205.39098 -1123.92160 0.00816 0.00000 0.00000 0.00000 + C 6.34870 1.20912 -0.05625 0.07070 -0.01803 0.01438 -389.68248 -529.26901 -1062.03754 0.01204 0.00000 0.00000 0.00000 + C 4.24371 0.03367 10.03456 0.06862 -0.02997 -0.00397 92.82874 503.19743 676.94845 -0.00878 0.00000 0.00000 0.00000 + C 7.14526 -0.04452 9.99853 -0.06331 0.03842 0.00245 538.44172 -673.44664 -14.10015 0.01392 0.00000 0.00000 0.00000 + C 4.94823 1.27044 9.99259 0.06582 -0.07059 -0.00843 -61.02859 406.60119 -195.89789 0.02018 0.00000 0.00000 0.00000 + C 6.41250 1.21920 9.92539 -0.00290 -0.01517 0.02171 443.51504 -309.95735 -1394.01792 -0.04131 0.00000 0.00000 0.00000 + C 4.24986 2.49042 0.03959 -0.00715 -0.04411 -0.01957 -221.16337 360.42160 698.26294 -0.01144 0.00000 0.00000 0.00000 + C 7.12374 2.41170 0.03352 -0.07035 0.02224 -0.01414 47.65471 -831.40296 599.49063 -0.00592 0.00000 0.00000 0.00000 + C 4.98991 3.65046 0.04080 -0.06410 0.05460 -0.00355 -5.88153 -451.32811 806.35035 0.01363 0.00000 0.00000 0.00000 + C 6.35200 3.66361 0.04603 0.05809 -0.02203 -0.00080 -403.58983 -659.88968 924.77753 0.01313 0.00000 0.00000 0.00000 + C 4.30410 2.43656 9.95068 -0.03790 0.07879 0.01872 690.17471 3.64614 -896.84524 0.02736 0.00000 0.00000 0.00000 + C 7.15041 2.42716 10.01885 -0.04716 0.01658 -0.01160 736.18395 -556.21300 318.71647 0.01725 0.00000 0.00000 0.00000 + C 5.02817 3.69325 10.01428 -0.03592 0.00903 -0.00220 959.53739 142.13884 275.82930 -0.03076 0.00000 0.00000 0.00000 + C 6.43409 3.66793 10.04587 -0.00993 -0.00683 -0.00708 854.50310 -474.75817 888.72757 0.00614 0.00000 0.00000 0.00000 +32 +time= 6.000 (fs) Energy= -186.49569 (Hartree) Temperature= 405.678 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.03491 -0.01625 0.04125 -0.08403 0.05334 -0.01292 -92.13963 177.65037 613.33954 0.00019 0.00000 0.00000 0.00000 + C 2.86242 0.03715 -0.05059 -0.05281 -0.02900 0.02094 -72.00431 379.61762 -713.41966 0.01244 0.00000 0.00000 0.00000 + C 0.68165 1.26127 -0.05715 0.03750 -0.04632 0.01957 -165.90125 143.77273 -838.26757 -0.00663 0.00000 0.00000 0.00000 + C 2.14822 1.22067 0.06060 -0.03950 0.05544 -0.03647 -2.36719 306.80847 780.54814 -0.00457 0.00000 0.00000 0.00000 + C -0.01873 -0.00211 10.06656 0.02924 0.02957 -0.02878 -81.34215 198.09224 930.44038 0.03031 0.00000 0.00000 0.00000 + C 2.88636 0.00526 10.03062 -0.07016 -0.01421 0.00672 170.90970 -35.12006 565.97072 0.03570 0.00000 0.00000 0.00000 + C 0.66336 1.23452 9.92565 0.03821 0.00982 0.02629 -548.57101 159.03545 -1083.14880 -0.02340 0.00000 0.00000 0.00000 + C 2.09595 1.17643 10.03601 0.03182 0.06191 -0.01283 -314.53754 -412.59404 523.49009 -0.00822 0.00000 0.00000 0.00000 + C -0.04458 2.44188 -0.07009 0.05008 0.03645 0.01835 -334.58000 17.05131 -1066.12911 -0.00244 0.00000 0.00000 0.00000 + C 2.79384 2.50309 -0.04070 0.02701 -0.02052 0.02347 -592.45870 584.77612 -529.29585 -0.01212 0.00000 0.00000 0.00000 + C 0.70307 3.73656 0.01591 -0.01921 -0.06602 -0.00564 -269.87579 250.79525 234.51320 0.01793 0.00000 0.00000 0.00000 + C 2.07319 3.72558 -0.00430 0.06019 -0.00210 -0.00805 -487.04853 624.58033 -129.22410 -0.00223 0.00000 0.00000 0.00000 + C 0.00651 2.51315 9.95311 0.02667 -0.04364 -0.00084 355.26619 576.19080 -802.63461 0.00960 0.00000 0.00000 0.00000 + C 2.87937 2.45025 10.04896 -0.05273 0.00024 -0.01130 206.71223 -177.40178 756.58457 -0.02997 0.00000 0.00000 0.00000 + C 0.69605 3.74144 9.95347 0.03299 -0.03296 0.02351 -6.33076 641.82655 -627.60848 -0.00064 0.00000 0.00000 0.00000 + C 2.11749 3.71522 10.05460 0.03848 -0.03260 -0.01346 125.77891 186.50050 834.04348 -0.01766 0.00000 0.00000 0.00000 + C 4.22379 0.03379 -0.00889 0.07127 -0.04658 -0.00540 39.02866 195.77587 -192.29599 -0.00937 0.00000 0.00000 0.00000 + C 7.04313 -0.05559 0.01505 0.04649 0.02979 -0.00369 -612.46238 -717.59585 230.01515 -0.02331 0.00000 0.00000 0.00000 + C 4.99327 1.20752 -0.07039 -0.07914 0.03988 0.01839 -323.39261 -48.23678 -1071.66629 0.00801 0.00000 0.00000 0.00000 + C 6.34770 1.20302 -0.06640 0.06700 -0.01773 0.01696 -100.14374 -610.30574 -1014.52168 0.01186 0.00000 0.00000 0.00000 + C 4.24750 0.03752 10.04125 0.06736 -0.03261 -0.00479 379.23920 384.36910 668.05471 -0.00970 0.00000 0.00000 0.00000 + C 7.14807 -0.04974 9.99849 -0.06473 0.04088 0.00270 281.35372 -521.41490 -4.18957 0.01609 0.00000 0.00000 0.00000 + C 4.95035 1.27162 9.99026 0.06787 -0.06944 -0.00962 211.98448 117.75143 -233.34082 0.02233 0.00000 0.00000 0.00000 + C 6.41687 1.21544 9.91219 -0.00409 -0.01500 0.02539 436.55690 -376.58688 -1319.83667 -0.04399 0.00000 0.00000 0.00000 + C 4.24733 2.49224 0.04584 -0.01009 -0.04597 -0.02282 -253.39965 181.14367 624.76263 -0.01195 0.00000 0.00000 0.00000 + C 7.12129 2.40422 0.03900 -0.06898 0.02382 -0.01642 -244.32605 -748.42732 547.45547 -0.00551 0.00000 0.00000 0.00000 + C 4.98718 3.64817 0.04880 -0.06176 0.05681 -0.00446 -272.49488 -229.44669 800.72121 0.01452 0.00000 0.00000 0.00000 + C 6.35033 3.65602 0.05535 0.05592 -0.02132 -0.00129 -166.67103 -759.06043 931.92413 0.01317 0.00000 0.00000 0.00000 + C 4.30950 2.43987 9.94239 -0.04049 0.07741 0.02201 540.48351 331.33024 -829.38597 0.02644 0.00000 0.00000 0.00000 + C 7.15590 2.42222 10.02159 -0.04818 0.01795 -0.01350 548.52872 -493.62624 274.02584 0.01780 0.00000 0.00000 0.00000 + C 5.03639 3.69506 10.01698 -0.03846 0.00862 -0.00239 821.19838 181.32080 269.71411 -0.03128 0.00000 0.00000 0.00000 + C 6.44232 3.66285 10.05456 -0.01381 -0.00608 -0.00849 823.00659 -508.57214 869.36180 0.00660 0.00000 0.00000 0.00000 +32 +time= 7.000 (fs) Energy= -186.49402 (Hartree) Temperature= 378.140 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.03047 -0.01222 0.04694 -0.08138 0.04676 -0.01465 -444.12122 403.12133 569.81541 -0.00030 0.00000 0.00000 0.00000 + C 2.85949 0.03980 -0.05698 -0.04809 -0.02660 0.02356 -293.45847 265.19172 -638.45811 0.01066 0.00000 0.00000 0.00000 + C 0.68153 1.26081 -0.06486 0.03487 -0.04260 0.02187 -12.34947 -46.88426 -771.17127 -0.00571 0.00000 0.00000 0.00000 + C 2.14654 1.22610 0.06702 -0.03901 0.05187 -0.04078 -167.12392 543.27730 641.67392 -0.00484 0.00000 0.00000 0.00000 + C -0.01834 0.00114 10.07483 0.02777 0.02834 -0.03227 39.19853 324.78890 826.21324 0.03004 0.00000 0.00000 0.00000 + C 2.88517 0.00431 10.03666 -0.06219 -0.01266 0.00732 -118.73133 -94.94152 603.53939 0.03452 0.00000 0.00000 0.00000 + C 0.65938 1.23654 9.91573 0.04358 0.00982 0.02942 -398.61168 202.74110 -992.21351 -0.02320 0.00000 0.00000 0.00000 + C 2.09408 1.17481 10.04080 0.03199 0.06254 -0.01443 -187.22814 -161.48551 478.81204 -0.00833 0.00000 0.00000 0.00000 + C -0.04589 2.44357 -0.08017 0.04695 0.03369 0.02125 -131.45662 169.37286 -1007.99558 -0.00363 0.00000 0.00000 0.00000 + C 2.78894 2.50818 -0.04511 0.02925 -0.02143 0.02581 -489.97865 509.24415 -440.64329 -0.01185 0.00000 0.00000 0.00000 + C 0.69952 3.73636 0.01806 -0.02010 -0.06128 -0.00651 -354.59517 -20.19020 214.87730 0.01753 0.00000 0.00000 0.00000 + C 2.07074 3.73184 -0.00595 0.05871 -0.00429 -0.00863 -244.39015 626.52751 -165.14674 -0.00069 0.00000 0.00000 0.00000 + C 0.01123 2.51720 9.94491 0.02258 -0.04486 -0.00034 472.54903 404.08912 -820.04050 0.01046 0.00000 0.00000 0.00000 + C 2.87927 2.44846 10.05619 -0.04935 0.00211 -0.01313 -9.62210 -179.40718 722.27234 -0.03047 0.00000 0.00000 0.00000 + C 0.69736 3.74660 9.94807 0.03491 -0.03435 0.02629 131.14126 515.37363 -540.45658 -0.00136 0.00000 0.00000 0.00000 + C 2.12038 3.71576 10.06252 0.03571 -0.03336 -0.01508 288.38276 53.77778 792.06451 -0.01588 0.00000 0.00000 0.00000 + C 4.22716 0.03384 -0.01107 0.06119 -0.04716 -0.00569 336.91381 4.92953 -218.24985 -0.00815 0.00000 0.00000 0.00000 + C 7.03883 -0.06165 0.01724 0.04912 0.03078 -0.00404 -429.07067 -605.63315 218.43544 -0.02161 0.00000 0.00000 0.00000 + C 4.98668 1.20869 -0.08052 -0.06817 0.03924 0.02071 -658.90733 117.25240 -1013.45860 0.00718 0.00000 0.00000 0.00000 + C 6.34947 1.19607 -0.07601 0.05596 -0.01573 0.01923 177.52609 -694.64994 -961.29776 0.01088 0.00000 0.00000 0.00000 + C 4.25417 0.04007 10.04784 0.06003 -0.03437 -0.00561 666.62979 254.99826 659.36730 -0.01026 0.00000 0.00000 0.00000 + C 7.14824 -0.05334 9.99856 -0.06095 0.04143 0.00300 16.27817 -359.85269 6.82831 0.01768 0.00000 0.00000 0.00000 + C 4.95534 1.26992 9.98748 0.06469 -0.06069 -0.01075 498.64937 -169.76905 -277.59763 0.02344 0.00000 0.00000 0.00000 + C 6.42114 1.21098 9.89982 -0.00551 -0.01369 0.02861 426.96566 -445.55267 -1236.69012 -0.04422 0.00000 0.00000 0.00000 + C 4.24433 2.49216 0.05124 -0.01269 -0.04502 -0.02562 -299.79994 -7.42187 540.13571 -0.01162 0.00000 0.00000 0.00000 + C 7.11593 2.39760 0.04388 -0.06107 0.02459 -0.01870 -536.15902 -661.88492 488.20787 -0.00452 0.00000 0.00000 0.00000 + C 4.98184 3.64820 0.05676 -0.05382 0.05580 -0.00541 -534.67616 3.52942 795.65956 0.01433 0.00000 0.00000 0.00000 + C 6.35097 3.64741 0.06477 0.04821 -0.01857 -0.00199 63.68664 -860.93257 942.32803 0.01233 0.00000 0.00000 0.00000 + C 4.31331 2.44647 9.93487 -0.03996 0.06769 0.02524 380.91832 659.81372 -751.96076 0.02296 0.00000 0.00000 0.00000 + C 7.15947 2.41795 10.02381 -0.04555 0.01862 -0.01539 357.03505 -427.19829 222.26427 0.01721 0.00000 0.00000 0.00000 + C 5.04313 3.69727 10.01962 -0.03963 0.00767 -0.00245 674.88244 220.40572 264.19563 -0.02951 0.00000 0.00000 0.00000 + C 6.45012 3.65742 10.06305 -0.01809 -0.00433 -0.00991 779.52313 -542.63065 848.69002 0.00693 0.00000 0.00000 0.00000 +32 +time= 8.000 (fs) Energy= -186.49958 (Hartree) Temperature= 411.464 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.02252 -0.00614 0.05216 -0.07353 0.03501 -0.01614 -794.71534 607.97531 521.58576 -0.00092 0.00000 0.00000 0.00000 + C 2.85448 0.04140 -0.06252 -0.03954 -0.02212 0.02591 -501.36107 160.04996 -554.78548 0.00774 0.00000 0.00000 0.00000 + C 0.68286 1.25854 -0.07184 0.02938 -0.03531 0.02369 133.20056 -226.12656 -697.61244 -0.00414 0.00000 0.00000 0.00000 + C 2.14320 1.23383 0.07187 -0.03628 0.04412 -0.04428 -334.12982 772.77305 485.82415 -0.00483 0.00000 0.00000 0.00000 + C -0.01678 0.00565 10.08193 0.02423 0.02468 -0.03543 156.25212 450.80488 710.21367 0.02805 0.00000 0.00000 0.00000 + C 2.88135 0.00281 10.04314 -0.04876 -0.00979 0.00770 -381.55534 -150.07065 647.97664 0.03110 0.00000 0.00000 0.00000 + C 0.65712 1.23903 9.90681 0.04801 0.00929 0.03203 -225.56070 248.51284 -892.19423 -0.02138 0.00000 0.00000 0.00000 + C 2.09351 1.17578 10.04509 0.03111 0.06029 -0.01577 -57.75860 96.34987 429.38812 -0.00812 0.00000 0.00000 0.00000 + C -0.04527 2.44671 -0.08959 0.04058 0.02828 0.02417 61.88250 314.19457 -942.52712 -0.00510 0.00000 0.00000 0.00000 + C 2.78515 2.51250 -0.04854 0.03052 -0.02144 0.02749 -378.94981 431.39804 -343.00624 -0.01058 0.00000 0.00000 0.00000 + C 0.69506 3.73359 0.01999 -0.01998 -0.05157 -0.00726 -446.85302 -276.96054 192.47891 0.01576 0.00000 0.00000 0.00000 + C 2.07070 3.73807 -0.00800 0.05297 -0.00691 -0.00881 -4.47625 623.05961 -205.16544 0.00132 0.00000 0.00000 0.00000 + C 0.01701 2.51945 9.93651 0.01608 -0.04394 0.00055 577.88319 225.81206 -840.50411 0.01089 0.00000 0.00000 0.00000 + C 2.87711 2.44671 10.06302 -0.04275 0.00423 -0.01491 -216.25131 -174.72168 683.91349 -0.02972 0.00000 0.00000 0.00000 + C 0.70017 3.75043 9.94364 0.03498 -0.03419 0.02872 280.16233 383.62749 -443.09551 -0.00229 0.00000 0.00000 0.00000 + C 2.12482 3.71492 10.06999 0.03050 -0.03270 -0.01645 444.39137 -84.49828 747.15146 -0.01248 0.00000 0.00000 0.00000 + C 4.23316 0.03191 -0.01354 0.04527 -0.04547 -0.00581 600.62093 -192.18145 -247.19789 -0.00615 0.00000 0.00000 0.00000 + C 7.03650 -0.06656 0.01930 0.05006 0.03021 -0.00420 -233.52267 -490.85817 206.45333 -0.01838 0.00000 0.00000 0.00000 + C 4.97709 1.21153 -0.09003 -0.05116 0.03617 0.02262 -959.21898 284.06620 -950.37309 0.00578 0.00000 0.00000 0.00000 + C 6.35363 1.18831 -0.08504 0.03917 -0.01198 0.02117 415.67605 -776.48668 -903.17389 0.00923 0.00000 0.00000 0.00000 + C 4.26350 0.04124 10.05435 0.04772 -0.03508 -0.00638 933.08499 117.14674 651.00790 -0.01050 0.00000 0.00000 0.00000 + C 7.14585 -0.05529 9.99875 -0.05227 0.03993 0.00345 -238.26711 -194.88364 19.39660 0.01862 0.00000 0.00000 0.00000 + C 4.96314 1.26564 9.98419 0.05693 -0.04583 -0.01174 780.72182 -427.50818 -329.08535 0.02355 0.00000 0.00000 0.00000 + C 6.42527 1.20585 9.88836 -0.00714 -0.01119 0.03129 413.78164 -513.07188 -1145.70274 -0.04209 0.00000 0.00000 0.00000 + C 4.24073 2.49020 0.05569 -0.01466 -0.04112 -0.02782 -359.78147 -195.88332 445.32024 -0.01061 0.00000 0.00000 0.00000 + C 7.10789 2.39186 0.04809 -0.04745 0.02443 -0.02103 -803.92910 -574.31598 421.14773 -0.00301 0.00000 0.00000 0.00000 + C 4.97412 3.65057 0.06467 -0.04128 0.05122 -0.00639 -772.08351 236.98147 791.26378 0.01313 0.00000 0.00000 0.00000 + C 6.35364 3.63782 0.07433 0.03587 -0.01349 -0.00288 266.80645 -958.44561 955.65473 0.01077 0.00000 0.00000 0.00000 + C 4.31554 2.45605 9.92823 -0.03690 0.05106 0.02830 222.58510 958.14457 -663.88277 0.01728 0.00000 0.00000 0.00000 + C 7.16122 2.41436 10.02544 -0.03964 0.01859 -0.01731 174.78106 -359.17913 162.91904 0.01559 0.00000 0.00000 0.00000 + C 5.04838 3.69984 10.02222 -0.03942 0.00607 -0.00230 524.72510 257.56461 259.91302 -0.02564 0.00000 0.00000 0.00000 + C 6.45734 3.65169 10.07132 -0.02262 -0.00151 -0.01141 721.85888 -573.26952 826.69773 0.00714 0.00000 0.00000 0.00000 +32 +time= 9.000 (fs) Energy= -186.50839 (Hartree) Temperature= 487.859 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 0.01126 0.00158 0.05685 -0.06103 0.01970 -0.01744 -1126.00304 772.32408 468.81148 -0.00154 0.00000 0.00000 0.00000 + C 2.84766 0.04212 -0.06715 -0.02823 -0.01594 0.02785 -681.61989 71.89040 -462.20498 0.00401 0.00000 0.00000 0.00000 + C 0.68546 1.25474 -0.07802 0.02140 -0.02516 0.02489 260.23652 -380.72057 -618.43515 -0.00221 0.00000 0.00000 0.00000 + C 2.13824 1.24363 0.07501 -0.03156 0.03280 -0.04688 -495.89967 980.09334 314.01200 -0.00461 0.00000 0.00000 0.00000 + C -0.01415 0.01132 10.08775 0.01922 0.01878 -0.03823 262.38456 567.31330 581.96175 0.02448 0.00000 0.00000 0.00000 + C 2.87538 0.00085 10.05013 -0.03162 -0.00569 0.00787 -597.03295 -195.45907 698.80718 0.02578 0.00000 0.00000 0.00000 + C 0.65681 1.24197 9.89897 0.05125 0.00820 0.03406 -30.70539 294.65012 -783.66199 -0.01803 0.00000 0.00000 0.00000 + C 2.09422 1.17930 10.04885 0.02939 0.05511 -0.01683 71.06147 351.97650 375.50439 -0.00766 0.00000 0.00000 0.00000 + C -0.04294 2.45113 -0.09828 0.03177 0.02047 0.02699 233.87188 441.87090 -868.38482 -0.00660 0.00000 0.00000 0.00000 + C 2.78253 2.51604 -0.05091 0.03070 -0.02059 0.02838 -261.84362 353.91475 -237.68987 -0.00838 0.00000 0.00000 0.00000 + C 0.68962 3.72857 0.02166 -0.01840 -0.03798 -0.00783 -543.52710 -501.21633 167.46899 0.01288 0.00000 0.00000 0.00000 + C 2.07287 3.74419 -0.01048 0.04334 -0.01005 -0.00855 217.53180 612.02140 -248.11335 0.00353 0.00000 0.00000 0.00000 + C 0.02363 2.51993 9.92788 0.00782 -0.04085 0.00181 661.98039 48.02325 -862.49784 0.01093 0.00000 0.00000 0.00000 + C 2.87309 2.44509 10.06943 -0.03324 0.00653 -0.01659 -401.76683 -161.98672 640.95385 -0.02788 0.00000 0.00000 0.00000 + C 0.70452 3.75295 9.94028 0.03306 -0.03272 0.03070 434.94618 251.26924 -335.50688 -0.00350 0.00000 0.00000 0.00000 + C 2.13067 3.71268 10.07699 0.02319 -0.03051 -0.01754 585.09392 -224.06329 699.56590 -0.00760 0.00000 0.00000 0.00000 + C 4.24124 0.02803 -0.01633 0.02520 -0.04091 -0.00583 807.75768 -388.42020 -278.80370 -0.00351 0.00000 0.00000 0.00000 + C 7.03620 -0.07034 0.02125 0.04888 0.02795 -0.00416 -30.30580 -378.27143 194.67768 -0.01403 0.00000 0.00000 0.00000 + C 4.96508 1.21597 -0.09886 -0.03037 0.03036 0.02402 -1201.38595 443.95192 -882.97348 0.00391 0.00000 0.00000 0.00000 + C 6.35955 1.17982 -0.09344 0.01889 -0.00641 0.02276 591.92894 -849.07463 -840.47616 0.00705 0.00000 0.00000 0.00000 + C 4.27510 0.04097 10.06078 0.03199 -0.03444 -0.00712 1160.10541 -26.60950 642.89715 -0.01052 0.00000 0.00000 0.00000 + C 7.14121 -0.05562 9.99910 -0.03939 0.03635 0.00408 -464.34727 -33.03438 34.32250 0.01892 0.00000 0.00000 0.00000 + C 4.97356 1.25932 9.98031 0.04557 -0.02738 -0.01246 1041.96543 -632.00462 -387.87835 0.02273 0.00000 0.00000 0.00000 + C 6.42923 1.20010 9.87789 -0.00878 -0.00734 0.03344 395.74894 -574.75151 -1047.54105 -0.03787 0.00000 0.00000 0.00000 + C 4.23642 2.48646 0.05911 -0.01576 -0.03419 -0.02929 -431.62912 -373.97741 341.36962 -0.00916 0.00000 0.00000 0.00000 + C 7.09763 2.38697 0.05154 -0.02974 0.02318 -0.02334 -1026.09629 -488.36383 344.97736 -0.00104 0.00000 0.00000 0.00000 + C 4.96444 3.65516 0.07254 -0.02554 0.04270 -0.00733 -967.44228 458.61545 787.15696 0.01110 0.00000 0.00000 0.00000 + C 6.35788 3.62740 0.08404 0.02043 -0.00592 -0.00399 424.91185 -1042.61805 970.98814 0.00861 0.00000 0.00000 0.00000 + C 4.31628 2.46805 9.92259 -0.03224 0.02986 0.03104 74.24995 1199.88055 -564.42230 0.00997 0.00000 0.00000 0.00000 + C 7.16135 2.41144 10.02639 -0.03114 0.01780 -0.01918 13.55517 -291.55790 94.91071 0.01308 0.00000 0.00000 0.00000 + C 5.05213 3.70275 10.02479 -0.03785 0.00383 -0.00196 374.51408 290.44611 257.66051 -0.02001 0.00000 0.00000 0.00000 + C 6.46381 3.64573 10.07934 -0.02717 0.00240 -0.01296 647.76103 -596.11186 802.54373 0.00718 0.00000 0.00000 0.00000 +32 +time= 10.000 (fs) Energy= -186.51590 (Hartree) Temperature= 580.667 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.00295 0.01040 0.06096 -0.04449 0.00273 -0.01841 -1420.70276 881.29758 411.30174 -0.00199 0.00000 0.00000 0.00000 + C 2.83943 0.04219 -0.07075 -0.01542 -0.00857 0.02920 -823.37111 7.32422 -360.79581 -0.00015 0.00000 0.00000 0.00000 + C 0.68905 1.24974 -0.08337 0.01128 -0.01321 0.02546 359.00291 -499.37341 -534.76037 -0.00028 0.00000 0.00000 0.00000 + C 2.13179 1.25514 0.07629 -0.02519 0.01872 -0.04838 -645.37850 1151.17176 127.49453 -0.00420 0.00000 0.00000 0.00000 + C -0.01063 0.01798 10.09216 0.01351 0.01109 -0.04054 352.05118 665.46968 440.87969 0.01954 0.00000 0.00000 0.00000 + C 2.86788 -0.00141 10.05768 -0.01269 -0.00060 0.00769 -750.18772 -225.98971 755.48312 0.01893 0.00000 0.00000 0.00000 + C 0.65865 1.24537 9.89230 0.05310 0.00641 0.03547 183.74408 339.11465 -667.03513 -0.01338 0.00000 0.00000 0.00000 + C 2.09619 1.18525 10.05202 0.02692 0.04709 -0.01753 197.01143 595.59336 317.39713 -0.00703 0.00000 0.00000 0.00000 + C -0.03918 2.45656 -0.10612 0.02136 0.01071 0.02954 375.34393 542.90951 -784.33556 -0.00788 0.00000 0.00000 0.00000 + C 2.78112 2.51883 -0.05218 0.02958 -0.01880 0.02845 -141.63000 279.32605 -126.47277 -0.00542 0.00000 0.00000 0.00000 + C 0.68323 3.72180 0.02306 -0.01495 -0.02185 -0.00827 -639.26862 -677.84888 140.16970 0.00925 0.00000 0.00000 0.00000 + C 2.07694 3.75010 -0.01341 0.03065 -0.01383 -0.00784 407.12460 590.45636 -292.50717 0.00562 0.00000 0.00000 0.00000 + C 0.03080 2.51871 9.91904 -0.00131 -0.03559 0.00340 717.25376 -122.08620 -884.10440 0.01064 0.00000 0.00000 0.00000 + C 2.86754 2.44369 10.07536 -0.02120 0.00889 -0.01811 -555.11709 -139.99649 592.81657 -0.02509 0.00000 0.00000 0.00000 + C 0.71040 3.75417 9.93810 0.02920 -0.03019 0.03219 588.65386 122.19078 -217.81677 -0.00508 0.00000 0.00000 0.00000 + C 2.13770 3.70908 10.08348 0.01425 -0.02672 -0.01827 702.38622 -359.92706 649.44190 -0.00153 0.00000 0.00000 0.00000 + C 4.25065 0.02229 -0.01946 0.00294 -0.03291 -0.00573 941.02138 -573.55842 -312.81151 -0.00039 0.00000 0.00000 0.00000 + C 7.03794 -0.07308 0.02309 0.04503 0.02408 -0.00389 174.16323 -273.53273 183.74048 -0.00897 0.00000 0.00000 0.00000 + C 4.95138 1.22184 -0.10698 -0.00823 0.02153 0.02492 -1369.73509 586.61720 -811.90741 0.00170 0.00000 0.00000 0.00000 + C 6.36646 1.17077 -0.10118 -0.00251 0.00082 0.02396 691.38775 -904.73418 -773.25552 0.00441 0.00000 0.00000 0.00000 + C 4.28844 0.03925 10.06712 0.01459 -0.03198 -0.00773 1333.84678 -172.29527 634.66135 -0.01039 0.00000 0.00000 0.00000 + C 7.13475 -0.05443 9.99962 -0.02337 0.03055 0.00483 -645.68601 118.67703 52.59368 0.01869 0.00000 0.00000 0.00000 + C 4.98625 1.25164 9.97578 0.03157 -0.00807 -0.01271 1268.81768 -768.48166 -453.42351 0.02107 0.00000 0.00000 0.00000 + C 6.43295 1.19385 9.86846 -0.01022 -0.00204 0.03493 372.22187 -625.05017 -942.43479 -0.03188 0.00000 0.00000 0.00000 + C 4.23129 2.48116 0.06140 -0.01584 -0.02439 -0.02994 -512.48044 -530.38325 229.71011 -0.00747 0.00000 0.00000 0.00000 + C 7.08577 2.38290 0.05412 -0.00983 0.02070 -0.02545 -1185.85074 -407.40683 258.46351 0.00132 0.00000 0.00000 0.00000 + C 4.95337 3.66169 0.08037 -0.00814 0.03017 -0.00817 -1107.56396 653.67658 782.90836 0.00849 0.00000 0.00000 0.00000 + C 6.36314 3.61637 0.09391 0.00356 0.00413 -0.00530 525.17522 -1102.79333 986.98931 0.00597 0.00000 0.00000 0.00000 + C 4.31569 2.48171 9.91806 -0.02696 0.00668 0.03325 -58.80010 1366.00910 -453.05577 0.00167 0.00000 0.00000 0.00000 + C 7.16018 2.40918 10.02657 -0.02092 0.01629 -0.02098 -116.89914 -226.58326 17.42660 0.00989 0.00000 0.00000 0.00000 + C 5.05441 3.70591 10.02737 -0.03494 0.00084 -0.00139 228.03673 316.38237 258.07297 -0.01301 0.00000 0.00000 0.00000 + C 6.46937 3.63967 10.08709 -0.03146 0.00732 -0.01456 555.42867 -606.17535 775.16576 0.00695 0.00000 0.00000 0.00000 +32 +time= 11.000 (fs) Energy= -186.51822 (Hartree) Temperature= 662.059 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.01957 0.01966 0.06445 -0.02442 -0.01398 -0.01907 -1662.16591 926.31198 349.37761 -0.00216 0.00000 0.00000 0.00000 + C 2.83023 0.04191 -0.07327 -0.00230 -0.00062 0.02981 -919.62469 -28.50842 -251.48865 -0.00434 0.00000 0.00000 0.00000 + C 0.69325 1.24400 -0.08785 -0.00038 -0.00060 0.02533 420.21432 -574.01757 -447.84839 0.00129 0.00000 0.00000 0.00000 + C 2.12403 1.26788 0.07557 -0.01747 0.00288 -0.04869 -776.01909 1273.80872 -71.48413 -0.00364 0.00000 0.00000 0.00000 + C -0.00641 0.02535 10.09503 0.00796 0.00212 -0.04230 422.36931 737.48230 286.84751 0.01348 0.00000 0.00000 0.00000 + C 2.85956 -0.00378 10.06585 0.00634 0.00502 0.00724 -832.16981 -237.11373 816.60401 0.01096 0.00000 0.00000 0.00000 + C 0.66280 1.24916 9.88687 0.05330 0.00397 0.03627 414.47881 379.01286 -542.96506 -0.00776 0.00000 0.00000 0.00000 + C 2.09937 1.19342 10.05458 0.02394 0.03629 -0.01784 317.93031 816.63309 255.57709 -0.00625 0.00000 0.00000 0.00000 + C -0.03439 2.46265 -0.11302 0.01018 -0.00053 0.03158 479.62688 608.68541 -689.70982 -0.00869 0.00000 0.00000 0.00000 + C 2.78089 2.52094 -0.05229 0.02701 -0.01622 0.02769 -22.39528 210.72471 -11.42994 -0.00196 0.00000 0.00000 0.00000 + C 0.67596 3.71384 0.02417 -0.00961 -0.00449 -0.00854 -726.56636 -795.68614 110.65847 0.00525 0.00000 0.00000 0.00000 + C 2.08246 3.75564 -0.01678 0.01595 -0.01815 -0.00665 551.73918 554.65194 -336.67286 0.00734 0.00000 0.00000 0.00000 + C 0.03819 2.51595 9.91001 -0.01048 -0.02838 0.00528 739.01033 -276.69131 -903.41781 0.01012 0.00000 0.00000 0.00000 + C 2.86089 2.44261 10.08075 -0.00709 0.01122 -0.01941 -665.52343 -107.85124 539.05109 -0.02144 0.00000 0.00000 0.00000 + C 0.71774 3.75417 9.93720 0.02349 -0.02692 0.03308 734.06461 -0.34955 -90.47735 -0.00702 0.00000 0.00000 0.00000 + C 2.14559 3.70422 10.08945 0.00421 -0.02107 -0.01863 789.15780 -486.17562 597.13289 0.00532 0.00000 0.00000 0.00000 + C 4.26054 0.01495 -0.02295 -0.01974 -0.02096 -0.00562 989.22004 -734.00852 -348.87158 0.00300 0.00000 0.00000 0.00000 + C 7.04164 -0.07490 0.02483 0.03785 0.01887 -0.00348 370.50849 -182.48195 174.31396 -0.00348 0.00000 0.00000 0.00000 + C 4.93682 1.22883 -0.11435 0.01338 0.00973 0.02536 -1456.47070 699.63578 -737.79233 -0.00080 0.00000 0.00000 0.00000 + C 6.37354 1.16142 -0.10819 -0.02299 0.00938 0.02474 707.12805 -935.68890 -701.70855 0.00133 0.00000 0.00000 0.00000 + C 4.30290 0.03611 10.07339 -0.00303 -0.02724 -0.00828 1446.07332 -313.56549 626.20772 -0.01018 0.00000 0.00000 0.00000 + C 7.12707 -0.05191 10.00037 -0.00551 0.02270 0.00566 -768.68029 251.91894 74.91524 0.01803 0.00000 0.00000 0.00000 + C 5.00075 1.24332 9.97053 0.01570 0.00978 -0.01226 1450.10596 -831.69368 -524.24603 0.01864 0.00000 0.00000 0.00000 + C 6.43639 1.18728 9.86015 -0.01119 0.00470 0.03574 343.33033 -657.43140 -831.10805 -0.02446 0.00000 0.00000 0.00000 + C 4.22530 2.47463 0.06253 -0.01484 -0.01215 -0.02962 -598.70975 -653.31279 112.30870 -0.00563 0.00000 0.00000 0.00000 + C 7.07305 2.37954 0.05574 0.01039 0.01690 -0.02721 -1272.35819 -335.69148 161.05771 0.00399 0.00000 0.00000 0.00000 + C 4.94153 3.66975 0.08816 0.00969 0.01379 -0.00883 -1183.94714 805.63075 778.23647 0.00557 0.00000 0.00000 0.00000 + C 6.36874 3.60509 0.10393 -0.01308 0.01622 -0.00676 560.16321 -1127.31416 1002.16870 0.00293 0.00000 0.00000 0.00000 + C 4.31394 2.49617 9.91475 -0.02172 -0.01627 0.03475 -174.59804 1446.09016 -330.19065 -0.00701 0.00000 0.00000 0.00000 + C 7.15809 2.40751 10.02586 -0.00994 0.01415 -0.02268 -209.45165 -166.55899 -70.33452 0.00622 0.00000 0.00000 0.00000 + C 5.05530 3.70923 10.02999 -0.03078 -0.00307 -0.00067 89.53202 331.93619 262.00365 -0.00499 0.00000 0.00000 0.00000 + C 6.47381 3.63368 10.09453 -0.03509 0.01303 -0.01625 444.02735 -598.38191 743.28491 0.00632 0.00000 0.00000 0.00000 +32 +time= 12.000 (fs) Energy= -186.51304 (Hartree) Temperature= 709.646 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.03791 0.02872 0.06729 -0.00117 -0.02887 -0.01935 -1834.13185 905.71497 283.44319 -0.00191 0.00000 0.00000 0.00000 + C 2.82056 0.04159 -0.07463 0.01016 0.00721 0.02954 -967.43579 -32.33716 -136.09628 -0.00827 0.00000 0.00000 0.00000 + C 0.69762 1.23800 -0.09144 -0.01303 0.01154 0.02455 436.06026 -600.36686 -359.50839 0.00222 0.00000 0.00000 0.00000 + C 2.11521 1.28127 0.07277 -0.00876 -0.01354 -0.04776 -881.90508 1338.80584 -279.91151 -0.00293 0.00000 0.00000 0.00000 + C -0.00168 0.03312 10.09623 0.00326 -0.00743 -0.04332 473.52986 777.01526 120.28122 0.00663 0.00000 0.00000 0.00000 + C 2.85116 -0.00604 10.07466 0.02408 0.01071 0.00645 -839.91617 -225.76825 881.08389 0.00228 0.00000 0.00000 0.00000 + C 0.66936 1.25327 9.88275 0.05159 0.00084 0.03645 656.66349 411.45874 -412.38892 -0.00158 0.00000 0.00000 0.00000 + C 2.10369 1.20346 10.05649 0.02057 0.02300 -0.01769 432.20546 1003.66422 190.93416 -0.00529 0.00000 0.00000 0.00000 + C -0.02896 2.46896 -0.11887 -0.00117 -0.01265 0.03295 542.51553 631.70217 -584.99683 -0.00888 0.00000 0.00000 0.00000 + C 2.78180 2.52245 -0.05124 0.02280 -0.01296 0.02610 90.71111 151.01898 104.99096 0.00167 0.00000 0.00000 0.00000 + C 0.66799 3.70536 0.02496 -0.00261 0.01290 -0.00862 -797.23599 -847.64629 79.23014 0.00119 0.00000 0.00000 0.00000 + C 2.08888 3.76065 -0.02056 0.00050 -0.02281 -0.00501 641.99437 501.03144 -378.68768 0.00849 0.00000 0.00000 0.00000 + C 0.04545 2.51187 9.90082 -0.01890 -0.01953 0.00738 725.46927 -407.93331 -918.58344 0.00943 0.00000 0.00000 0.00000 + C 2.85366 2.44196 10.08555 0.00850 0.01340 -0.02045 -723.01712 -64.98930 479.53113 -0.01696 0.00000 0.00000 0.00000 + C 0.72638 3.75303 9.93765 0.01617 -0.02325 0.03327 863.68963 -113.97350 45.42335 -0.00925 0.00000 0.00000 0.00000 + C 2.15399 3.69826 10.09489 -0.00623 -0.01348 -0.01858 839.71489 -595.29963 543.31252 0.01252 0.00000 0.00000 0.00000 + C 4.27001 0.00643 -0.02682 -0.04133 -0.00522 -0.00555 946.97673 -852.92722 -387.02698 0.00651 0.00000 0.00000 0.00000 + C 7.04710 -0.07600 0.02650 0.02680 0.01278 -0.00295 545.65580 -110.43311 166.89219 0.00221 0.00000 0.00000 0.00000 + C 4.92221 1.23653 -0.12097 0.03313 -0.00456 0.02532 -1460.37717 769.69094 -661.32220 -0.00348 0.00000 0.00000 0.00000 + C 6.37993 1.15207 -0.11446 -0.04090 0.01874 0.02518 639.47262 -934.93034 -626.38959 -0.00216 0.00000 0.00000 0.00000 + C 4.31783 0.03170 10.07956 -0.01978 -0.01999 -0.00877 1493.31702 -441.54137 617.29568 -0.00989 0.00000 0.00000 0.00000 + C 7.11883 -0.04833 10.00139 0.01292 0.01295 0.00650 -823.78951 358.14024 101.92561 0.01706 0.00000 0.00000 0.00000 + C 5.01652 1.23507 9.96456 -0.00151 0.02459 -0.01099 1576.54916 -824.91449 -597.71664 0.01547 0.00000 0.00000 0.00000 + C 6.43949 1.18063 9.85301 -0.01137 0.01276 0.03577 310.39489 -664.88182 -714.72891 -0.01591 0.00000 0.00000 0.00000 + C 4.21844 2.46731 0.06245 -0.01258 0.00162 -0.02834 -686.13286 -731.71414 -7.98361 -0.00366 0.00000 0.00000 0.00000 + C 7.06024 2.37676 0.05626 0.02924 0.01197 -0.02849 -1281.27911 -278.32085 52.93452 0.00682 0.00000 0.00000 0.00000 + C 4.92961 3.67872 0.09589 0.02678 -0.00559 -0.00928 -1192.14683 897.22246 773.27888 0.00264 0.00000 0.00000 0.00000 + C 6.37402 3.59404 0.11408 -0.02818 0.02941 -0.00830 528.21864 -1105.62230 1015.23654 -0.00046 0.00000 0.00000 0.00000 + C 4.31121 2.51054 9.91278 -0.01683 -0.03739 0.03551 -273.47418 1437.41544 -197.18485 -0.01566 0.00000 0.00000 0.00000 + C 7.15549 2.40638 10.02417 0.00087 0.01164 -0.02414 -260.06732 -113.75630 -168.92477 0.00229 0.00000 0.00000 0.00000 + C 5.05494 3.71256 10.03269 -0.02554 -0.00791 0.00020 -36.62092 332.72110 270.06907 0.00371 0.00000 0.00000 0.00000 + C 6.47695 3.62800 10.10158 -0.03770 0.01912 -0.01793 314.39115 -568.24558 705.58756 0.00515 0.00000 0.00000 0.00000 +32 +time= 13.000 (fs) Energy= -186.50006 (Hartree) Temperature= 711.375 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.05712 0.03696 0.06943 0.02474 -0.04092 -0.01930 -1920.68580 823.98903 214.33082 -0.00100 0.00000 0.00000 0.00000 + C 2.81088 0.04155 -0.07480 0.02115 0.01426 0.02832 -967.52394 -3.31958 -17.24927 -0.01179 0.00000 0.00000 0.00000 + C 0.70162 1.23222 -0.09416 -0.02602 0.02236 0.02317 400.40886 -578.31647 -271.70038 0.00239 0.00000 0.00000 0.00000 + C 2.10563 1.29468 0.06783 0.00061 -0.02954 -0.04565 -958.15957 1341.15744 -494.19018 -0.00212 0.00000 0.00000 0.00000 + C 0.00341 0.04092 10.09565 -0.00010 -0.01694 -0.04353 508.41055 780.19018 -57.42656 -0.00064 0.00000 0.00000 0.00000 + C 2.84341 -0.00794 10.08413 0.03961 0.01587 0.00529 -775.47869 -190.56409 947.60245 -0.00672 0.00000 0.00000 0.00000 + C 0.67840 1.25760 9.87998 0.04776 -0.00284 0.03597 903.98190 433.33825 -276.62272 0.00470 0.00000 0.00000 0.00000 + C 2.10907 1.21491 10.05774 0.01698 0.00764 -0.01706 538.39397 1145.52853 124.70149 -0.00406 0.00000 0.00000 0.00000 + C -0.02334 2.47503 -0.12358 -0.01232 -0.02492 0.03355 561.73487 606.33391 -471.73274 -0.00844 0.00000 0.00000 0.00000 + C 2.78371 2.52348 -0.04904 0.01685 -0.00931 0.02371 191.15393 102.95498 220.03858 0.00523 0.00000 0.00000 0.00000 + C 0.65955 3.69705 0.02543 0.00557 0.02936 -0.00850 -843.73005 -830.86215 46.35463 -0.00268 0.00000 0.00000 0.00000 + C 2.09561 3.76492 -0.02473 -0.01446 -0.02724 -0.00300 672.72613 426.94353 -416.66586 0.00891 0.00000 0.00000 0.00000 + C 0.05223 2.50678 9.89154 -0.02591 -0.00961 0.00964 677.90449 -508.61892 -928.20885 0.00861 0.00000 0.00000 0.00000 + C 2.84646 2.44185 10.08969 0.02481 0.01535 -0.02116 -719.24827 -11.23228 414.49741 -0.01172 0.00000 0.00000 0.00000 + C 0.73608 3.75085 9.93954 0.00750 -0.01944 0.03260 970.50682 -217.31848 188.09817 -0.01160 0.00000 0.00000 0.00000 + C 2.16249 3.69148 10.09978 -0.01637 -0.00388 -0.01811 850.79354 -678.74792 489.02142 0.01952 0.00000 0.00000 0.00000 + C 4.27816 -0.00270 -0.03109 -0.06057 0.01344 -0.00549 814.46674 -912.93790 -427.64996 0.00996 0.00000 0.00000 0.00000 + C 7.05393 -0.07662 0.02812 0.01145 0.00639 -0.00244 683.22276 -61.31332 161.89765 0.00788 0.00000 0.00000 0.00000 + C 4.90836 1.24438 -0.12681 0.04998 -0.02033 0.02484 -1385.30807 784.67590 -583.71016 -0.00625 0.00000 0.00000 0.00000 + C 6.38488 1.14309 -0.11994 -0.05535 0.02817 0.02532 495.10017 -897.32414 -547.80345 -0.00595 0.00000 0.00000 0.00000 + C 4.33259 0.02624 10.08564 -0.03490 -0.01020 -0.00919 1476.20726 -545.67110 607.74479 -0.00951 0.00000 0.00000 0.00000 + C 7.11077 -0.04404 10.00273 0.03068 0.00189 0.00725 -805.82599 428.79949 133.96791 0.01587 0.00000 0.00000 0.00000 + C 5.03292 1.22750 9.95785 -0.01964 0.03561 -0.00887 1640.34966 -757.70896 -670.71521 0.01166 0.00000 0.00000 0.00000 + C 6.44225 1.17422 9.84705 -0.01055 0.02176 0.03510 276.18585 -640.55187 -595.29452 -0.00662 0.00000 0.00000 0.00000 + C 4.21074 2.45973 0.06117 -0.00895 0.01590 -0.02613 -769.80464 -757.41355 -128.07109 -0.00157 0.00000 0.00000 0.00000 + C 7.04809 2.37436 0.05561 0.04544 0.00650 -0.02921 -1214.67772 -240.10796 -65.09290 0.00966 0.00000 0.00000 0.00000 + C 4.91829 3.68786 0.10357 0.04221 -0.02661 -0.00940 -1131.99457 913.52526 768.53559 -0.00006 0.00000 0.00000 0.00000 + C 6.37835 3.58373 0.12433 -0.04059 0.04250 -0.00992 432.64801 -1030.51955 1025.37167 -0.00416 0.00000 0.00000 0.00000 + C 4.30764 2.52398 9.91222 -0.01221 -0.05566 0.03545 -356.76533 1343.36114 -55.82371 -0.02393 0.00000 0.00000 0.00000 + C 7.15281 2.40568 10.02139 0.01075 0.00906 -0.02534 -267.91322 -69.63609 -278.42200 -0.00170 0.00000 0.00000 0.00000 + C 5.05347 3.71570 10.03552 -0.01950 -0.01369 0.00113 -146.16483 314.09146 282.96498 0.01272 0.00000 0.00000 0.00000 + C 6.47864 3.62287 10.10820 -0.03893 0.02509 -0.01961 169.08519 -512.72476 661.25199 0.00341 0.00000 0.00000 0.00000 +32 +time= 14.000 (fs) Energy= -186.48105 (Hartree) Temperature= 668.113 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.07619 0.04386 0.07086 0.05257 -0.04959 -0.01898 -1907.16439 689.94249 142.88910 0.00064 0.00000 0.00000 0.00000 + C 2.80164 0.04212 -0.07378 0.03009 0.01984 0.02619 -923.93907 56.86091 101.86869 -0.01477 0.00000 0.00000 0.00000 + C 0.70471 1.22710 -0.09602 -0.03849 0.03120 0.02135 309.35088 -511.15928 -186.45231 0.00190 0.00000 0.00000 0.00000 + C 2.09562 1.30748 0.06072 0.01023 -0.04410 -0.04244 -1001.06061 1279.82560 -710.81495 -0.00124 0.00000 0.00000 0.00000 + C 0.00873 0.04838 10.09321 -0.00186 -0.02581 -0.04278 532.17861 745.55502 -244.31118 -0.00792 0.00000 0.00000 0.00000 + C 2.83696 -0.00927 10.09428 0.05239 0.02003 0.00378 -644.61718 -132.46629 1015.09304 -0.01570 0.00000 0.00000 0.00000 + C 0.68989 1.26202 9.87861 0.04156 -0.00693 0.03488 1149.11231 441.90101 -137.43494 0.01067 0.00000 0.00000 0.00000 + C 2.11543 1.22723 10.05832 0.01340 -0.00910 -0.01589 635.88082 1232.29733 58.48594 -0.00250 0.00000 0.00000 0.00000 + C -0.01798 2.48032 -0.12710 -0.02286 -0.03646 0.03344 536.30356 529.67660 -352.06893 -0.00739 0.00000 0.00000 0.00000 + C 2.78643 2.52416 -0.04573 0.00910 -0.00563 0.02058 271.59196 68.42223 330.92998 0.00855 0.00000 0.00000 0.00000 + C 0.65095 3.68959 0.02555 0.01431 0.04389 -0.00825 -860.21337 -746.06635 12.66815 -0.00621 0.00000 0.00000 0.00000 + C 2.10204 3.76824 -0.02922 -0.02797 -0.03084 -0.00067 643.52025 331.90732 -449.07797 0.00853 0.00000 0.00000 0.00000 + C 0.05823 2.50105 9.88222 -0.03094 0.00063 0.01201 600.47753 -573.45184 -931.42100 0.00768 0.00000 0.00000 0.00000 + C 2.83998 2.44238 10.09314 0.04111 0.01692 -0.02152 -648.36061 53.21386 344.70814 -0.00589 0.00000 0.00000 0.00000 + C 0.74657 3.74775 9.94289 -0.00216 -0.01561 0.03102 1048.38903 -309.93194 335.10398 -0.01379 0.00000 0.00000 0.00000 + C 2.17071 3.68420 10.10413 -0.02549 0.00760 -0.01719 821.95906 -727.40553 435.66886 0.02585 0.00000 0.00000 0.00000 + C 4.28413 -0.01170 -0.03580 -0.07640 0.03312 -0.00533 596.84546 -899.42795 -471.12934 0.01310 0.00000 0.00000 0.00000 + C 7.06157 -0.07699 0.02971 -0.00803 0.00043 -0.00196 764.18048 -37.18102 159.32773 0.01338 0.00000 0.00000 0.00000 + C 4.89596 1.25174 -0.13187 0.06336 -0.03613 0.02407 -1239.54439 735.90943 -506.23517 -0.00890 0.00000 0.00000 0.00000 + C 6.38773 1.13489 -0.12460 -0.06571 0.03687 0.02530 284.36710 -820.71089 -466.58788 -0.00990 0.00000 0.00000 0.00000 + C 4.34658 0.02009 10.09161 -0.04801 0.00171 -0.00968 1398.65446 -614.76213 597.78931 -0.00904 0.00000 0.00000 0.00000 + C 7.10363 -0.03947 10.00444 0.04674 -0.00961 0.00782 -714.22254 457.16222 171.10713 0.01449 0.00000 0.00000 0.00000 + C 5.04927 1.22107 9.95045 -0.03820 0.04271 -0.00591 1635.21282 -642.97818 -740.06811 0.00741 0.00000 0.00000 0.00000 + C 6.44470 1.16843 9.84230 -0.00852 0.03100 0.03374 244.68789 -578.86732 -474.93831 0.00297 0.00000 0.00000 0.00000 + C 4.20230 2.45247 0.05872 -0.00370 0.02936 -0.02311 -844.22233 -726.11798 -244.67151 0.00061 0.00000 0.00000 0.00000 + C 7.03729 2.37212 0.05370 0.05794 0.00134 -0.02927 -1080.00910 -224.01954 -191.76323 0.01221 0.00000 0.00000 0.00000 + C 4.90821 3.69630 0.11123 0.05504 -0.04723 -0.00937 -1007.07964 844.28904 765.33515 -0.00241 0.00000 0.00000 0.00000 + C 6.38116 3.57474 0.13466 -0.04962 0.05398 -0.01156 281.44432 -899.58034 1032.19508 -0.00808 0.00000 0.00000 0.00000 + C 4.30339 2.53569 9.91314 -0.00766 -0.07048 0.03462 -425.37068 1171.60169 91.63649 -0.03146 0.00000 0.00000 0.00000 + C 7.15046 2.40533 10.01740 0.01902 0.00690 -0.02611 -235.09716 -34.59073 -398.83139 -0.00555 0.00000 0.00000 0.00000 + C 5.05112 3.71841 10.03854 -0.01302 -0.02020 0.00206 -235.61472 271.04386 301.25253 0.02162 0.00000 0.00000 0.00000 + C 6.47877 3.61856 10.11429 -0.03842 0.03027 -0.02130 12.35923 -430.89130 609.74692 0.00116 0.00000 0.00000 0.00000 +32 +time= 15.000 (fs) Energy= -186.45951 (Hartree) Temperature= 594.018 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.09400 0.04900 0.07156 0.08066 -0.05494 -0.01847 -1781.38308 514.83465 69.74626 0.00291 0.00000 0.00000 0.00000 + C 2.79321 0.04356 -0.07160 0.03658 0.02334 0.02321 -843.40233 143.85090 218.16416 -0.01701 0.00000 0.00000 0.00000 + C 0.70633 1.22306 -0.09708 -0.04943 0.03773 0.01928 161.94936 -404.90799 -105.38711 0.00101 0.00000 0.00000 0.00000 + C 2.08553 1.31906 0.05146 0.01964 -0.05642 -0.03835 -1008.65773 1158.01218 -926.88615 -0.00036 0.00000 0.00000 0.00000 + C 0.01425 0.05512 10.08883 -0.00195 -0.03360 -0.04105 551.44729 674.08192 -438.07093 -0.01473 0.00000 0.00000 0.00000 + C 2.83241 -0.00981 10.10511 0.06218 0.02279 0.00193 -455.31022 -54.28331 1082.87955 -0.02433 0.00000 0.00000 0.00000 + C 0.70373 1.26637 9.87864 0.03285 -0.01104 0.03313 1383.86313 435.00493 3.52638 0.01602 0.00000 0.00000 0.00000 + C 2.12268 1.23980 10.05826 0.01021 -0.02628 -0.01420 725.11361 1256.47247 -5.84417 -0.00058 0.00000 0.00000 0.00000 + C -0.01331 2.48434 -0.12939 -0.03252 -0.04629 0.03271 466.70581 402.06630 -228.15812 -0.00580 0.00000 0.00000 0.00000 + C 2.78967 2.52464 -0.04138 -0.00036 -0.00227 0.01684 324.03483 48.03581 435.12564 0.01160 0.00000 0.00000 0.00000 + C 0.64252 3.68361 0.02534 0.02290 0.05565 -0.00799 -843.32507 -597.97418 -21.61689 -0.00943 0.00000 0.00000 0.00000 + C 2.10762 3.77042 -0.03397 -0.03919 -0.03286 0.00197 557.75263 218.03508 -474.71650 0.00732 0.00000 0.00000 0.00000 + C 0.06323 2.49505 9.87294 -0.03364 0.01035 0.01450 499.89334 -599.98478 -927.88880 0.00655 0.00000 0.00000 0.00000 + C 2.83491 2.44366 10.09585 0.05634 0.01796 -0.02151 -507.07998 127.66674 271.09791 0.00029 0.00000 0.00000 0.00000 + C 0.75749 3.74383 9.94772 -0.01246 -0.01187 0.02849 1092.67752 -391.90283 483.77429 -0.01554 0.00000 0.00000 0.00000 + C 2.17827 3.67688 10.10798 -0.03289 0.02044 -0.01584 755.76890 -732.25517 385.04057 0.03113 0.00000 0.00000 0.00000 + C 4.28716 -0.01975 -0.04098 -0.08788 0.05119 -0.00486 303.34066 -804.83946 -517.68413 0.01566 0.00000 0.00000 0.00000 + C 7.06926 -0.07736 0.03130 -0.03066 -0.00456 -0.00165 769.09518 -37.28104 159.20996 0.01847 0.00000 0.00000 0.00000 + C 4.88562 1.25794 -0.13617 0.07275 -0.05037 0.02312 -1034.02649 620.17887 -429.92710 -0.01115 0.00000 0.00000 0.00000 + C 6.38793 1.12782 -0.12843 -0.07168 0.04406 0.02517 20.29123 -706.20916 -383.01513 -0.01379 0.00000 0.00000 0.00000 + C 4.35924 0.01371 10.09749 -0.05888 0.01486 -0.01020 1266.35966 -638.83836 587.24930 -0.00852 0.00000 0.00000 0.00000 + C 7.09810 -0.03507 10.00657 0.06003 -0.02044 0.00799 -552.41688 439.70709 213.03210 0.01290 0.00000 0.00000 0.00000 + C 5.06484 1.21612 9.94242 -0.05642 0.04622 -0.00221 1556.59382 -494.65897 -802.74224 0.00299 0.00000 0.00000 0.00000 + C 6.44691 1.16367 9.83874 -0.00524 0.03958 0.03186 221.04432 -476.91936 -356.02205 0.01234 0.00000 0.00000 0.00000 + C 4.19327 2.44609 0.05517 0.00357 0.04062 -0.01958 -902.87507 -638.63525 -355.05600 0.00287 0.00000 0.00000 0.00000 + C 7.02840 2.36982 0.05044 0.06609 -0.00240 -0.02861 -889.35578 -229.75342 -325.58103 0.01417 0.00000 0.00000 0.00000 + C 4.89996 3.70317 0.11887 0.06425 -0.06486 -0.00941 -824.98185 687.02930 764.66057 -0.00451 0.00000 0.00000 0.00000 + C 6.38202 3.56757 0.14501 -0.05475 0.06241 -0.01334 85.42546 -716.53073 1035.80420 -0.01195 0.00000 0.00000 0.00000 + C 4.29859 2.54502 9.91557 -0.00282 -0.08164 0.03308 -479.48033 932.45057 243.14661 -0.03789 0.00000 0.00000 0.00000 + C 7.14879 2.40526 10.01210 0.02520 0.00549 -0.02637 -166.40033 -7.12697 -529.79854 -0.00907 0.00000 0.00000 0.00000 + C 5.04809 3.72040 10.04179 -0.00660 -0.02697 0.00294 -302.79285 199.20249 325.38716 0.02994 0.00000 0.00000 0.00000 + C 6.47727 3.61532 10.11980 -0.03594 0.03410 -0.02294 -149.86874 -324.52831 550.55024 -0.00150 0.00000 0.00000 0.00000 +32 +time= 16.000 (fs) Energy= -186.44008 (Hartree) Temperature= 514.586 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.10937 0.05210 0.07151 0.10646 -0.05730 -0.01793 -1536.82218 309.77334 -4.81056 0.00553 0.00000 0.00000 0.00000 + C 2.78586 0.04607 -0.06831 0.04033 0.02429 0.01951 -734.45516 250.93209 328.84431 -0.01830 0.00000 0.00000 0.00000 + C 0.70594 1.22039 -0.09737 -0.05771 0.04178 0.01709 -39.10304 -266.89826 -29.25160 0.00007 0.00000 0.00000 0.00000 + C 2.07572 1.32888 0.04005 0.02831 -0.06591 -0.03368 -980.74500 982.10119 -1140.82881 0.00039 0.00000 0.00000 0.00000 + C 0.01998 0.06080 10.08246 -0.00052 -0.04002 -0.03825 573.54910 568.46014 -636.53606 -0.02071 0.00000 0.00000 0.00000 + C 2.83024 -0.00941 10.11662 0.06884 0.02395 -0.00025 -216.21982 39.55138 1150.74709 -0.03228 0.00000 0.00000 0.00000 + C 0.71973 1.27049 9.88009 0.02155 -0.01482 0.03068 1599.64599 412.07940 144.51786 0.02047 0.00000 0.00000 0.00000 + C 2.13077 1.25194 10.05760 0.00782 -0.04271 -0.01198 808.41937 1214.01586 -66.45689 0.00164 0.00000 0.00000 0.00000 + C -0.00977 2.48662 -0.13040 -0.04087 -0.05312 0.03162 354.26548 227.56623 -101.71763 -0.00380 0.00000 0.00000 0.00000 + C 2.79307 2.52505 -0.03607 -0.01126 0.00042 0.01258 340.34896 41.05418 530.69783 0.01448 0.00000 0.00000 0.00000 + C 0.63459 3.67967 0.02477 0.03063 0.06355 -0.00782 -792.48537 -394.48124 -56.68557 -0.01239 0.00000 0.00000 0.00000 + C 2.11184 3.77133 -0.03889 -0.04772 -0.03268 0.00484 422.00093 90.44428 -492.42718 0.00536 0.00000 0.00000 0.00000 + C 0.06708 2.48916 9.86377 -0.03372 0.01874 0.01707 384.50982 -589.05473 -917.35522 0.00516 0.00000 0.00000 0.00000 + C 2.83195 2.44577 10.09780 0.06933 0.01830 -0.02115 -295.63884 210.99301 194.68371 0.00652 0.00000 0.00000 0.00000 + C 0.76849 3.73920 9.95404 -0.02294 -0.00820 0.02503 1099.91131 -463.92417 631.50369 -0.01654 0.00000 0.00000 0.00000 + C 2.18485 3.67002 10.11137 -0.03791 0.03389 -0.01406 657.68790 -685.73538 338.98534 0.03512 0.00000 0.00000 0.00000 + C 4.28663 -0.02606 -0.04665 -0.09392 0.06474 -0.00368 -53.28770 -631.69751 -566.78888 0.01729 0.00000 0.00000 0.00000 + C 7.07608 -0.07795 0.03291 -0.05441 -0.00799 -0.00138 681.21698 -58.71191 161.03795 0.02281 0.00000 0.00000 0.00000 + C 4.87780 1.26234 -0.13972 0.07772 -0.06132 0.02222 -781.88588 440.33509 -355.31518 -0.01275 0.00000 0.00000 0.00000 + C 6.38510 1.12224 -0.13140 -0.07318 0.04907 0.02500 -283.11440 -557.90800 -297.14417 -0.01719 0.00000 0.00000 0.00000 + C 4.37010 0.00760 10.10325 -0.06735 0.02798 -0.01077 1085.98062 -610.91196 576.32672 -0.00799 0.00000 0.00000 0.00000 + C 7.09483 -0.03130 10.00916 0.06971 -0.02932 0.00765 -327.81609 377.08312 258.76420 0.01107 0.00000 0.00000 0.00000 + C 5.07887 1.21287 9.93386 -0.07340 0.04673 0.00206 1402.63067 -325.53841 -856.30967 -0.00127 0.00000 0.00000 0.00000 + C 6.44902 1.16032 9.83634 -0.00100 0.04641 0.02969 210.97526 -335.02726 -240.23033 0.02092 0.00000 0.00000 0.00000 + C 4.18390 2.44107 0.05059 0.01311 0.04861 -0.01576 -937.41785 -501.22544 -457.75327 0.00517 0.00000 0.00000 0.00000 + C 7.02182 2.36730 0.04579 0.06964 -0.00378 -0.02711 -657.56682 -252.58671 -465.02057 0.01528 0.00000 0.00000 0.00000 + C 4.89399 3.70766 0.12654 0.06872 -0.07689 -0.00992 -597.44128 449.32562 766.84566 -0.00652 0.00000 0.00000 0.00000 + C 6.38059 3.56266 0.15538 -0.05577 0.06662 -0.01540 -142.48162 -490.85765 1036.21810 -0.01543 0.00000 0.00000 0.00000 + C 4.29341 2.55138 9.91954 0.00268 -0.08903 0.03091 -517.87094 636.94692 397.13186 -0.04290 0.00000 0.00000 0.00000 + C 7.14811 2.40542 10.00539 0.02900 0.00518 -0.02602 -68.49234 15.82315 -670.96038 -0.01204 0.00000 0.00000 0.00000 + C 5.04462 3.72136 10.04535 -0.00079 -0.03324 0.00371 -347.48327 95.60916 355.83007 0.03724 0.00000 0.00000 0.00000 + C 6.47416 3.61334 10.12463 -0.03135 0.03609 -0.02457 -310.81476 -197.53551 483.45759 -0.00440 0.00000 0.00000 0.00000 +32 +time= 17.000 (fs) Energy= -186.42747 (Hartree) Temperature= 462.180 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.12113 0.05295 0.07070 0.12642 -0.05724 -0.01748 -1175.62607 84.32090 -81.45022 0.00804 0.00000 0.00000 0.00000 + C 2.77979 0.04976 -0.06400 0.04129 0.02247 0.01511 -606.74533 369.41889 431.66114 -0.01843 0.00000 0.00000 0.00000 + C 0.70307 1.21934 -0.09695 -0.06219 0.04327 0.01493 -287.20633 -104.98366 41.78697 -0.00050 0.00000 0.00000 0.00000 + C 2.06653 1.33648 0.02652 0.03555 -0.07221 -0.02852 -919.00919 760.30370 -1352.66317 0.00077 0.00000 0.00000 0.00000 + C 0.02604 0.06513 10.07409 0.00221 -0.04487 -0.03435 605.72000 432.13553 -837.57392 -0.02559 0.00000 0.00000 0.00000 + C 2.83088 -0.00797 10.12881 0.07241 0.02353 -0.00282 63.97014 143.92677 1218.71082 -0.03923 0.00000 0.00000 0.00000 + C 0.73760 1.27423 9.88293 0.00773 -0.01804 0.02747 1787.32594 373.67592 283.85627 0.02383 0.00000 0.00000 0.00000 + C 2.13967 1.26299 10.05638 0.00671 -0.05700 -0.00926 890.18131 1104.92679 -121.46479 0.00411 0.00000 0.00000 0.00000 + C -0.00776 2.48677 -0.13013 -0.04758 -0.05583 0.03039 201.45465 14.98023 26.85915 -0.00160 0.00000 0.00000 0.00000 + C 2.79620 2.52550 -0.02991 -0.02305 0.00213 0.00785 312.79201 45.29625 616.10621 0.01725 0.00000 0.00000 0.00000 + C 0.62750 3.67819 0.02384 0.03685 0.06669 -0.00795 -709.55940 -147.50509 -93.35843 -0.01502 0.00000 0.00000 0.00000 + C 2.11428 3.77089 -0.04390 -0.05339 -0.02992 0.00786 244.08614 -43.31013 -501.32762 0.00276 0.00000 0.00000 0.00000 + C 0.06972 2.48371 9.85477 -0.03100 0.02510 0.01975 263.96324 -544.55961 -899.68466 0.00344 0.00000 0.00000 0.00000 + C 2.83177 2.44879 10.09896 0.07872 0.01767 -0.02048 -18.13462 301.55950 116.28994 0.01244 0.00000 0.00000 0.00000 + C 0.77918 3.73393 9.96180 -0.03320 -0.00450 0.02063 1068.17595 -526.65823 775.96007 -0.01659 0.00000 0.00000 0.00000 + C 2.19020 3.66420 10.11437 -0.04003 0.04669 -0.01186 535.68969 -582.52905 299.46628 0.03759 0.00000 0.00000 0.00000 + C 4.28206 -0.03000 -0.05281 -0.09374 0.07127 -0.00135 -456.45973 -393.89268 -616.45062 0.01771 0.00000 0.00000 0.00000 + C 7.08098 -0.07891 0.03456 -0.07590 -0.00947 -0.00113 490.35134 -96.26730 164.82748 0.02594 0.00000 0.00000 0.00000 + C 4.87283 1.26440 -0.14254 0.07774 -0.06768 0.02148 -497.80247 205.59037 -281.98121 -0.01346 0.00000 0.00000 0.00000 + C 6.37898 1.11842 -0.13349 -0.07016 0.05143 0.02485 -611.74559 -382.40674 -208.48657 -0.01950 0.00000 0.00000 0.00000 + C 4.37875 0.00231 10.10890 -0.07321 0.03956 -0.01140 864.28092 -528.39413 565.03100 -0.00745 0.00000 0.00000 0.00000 + C 7.09432 -0.02855 10.01223 0.07507 -0.03507 0.00662 -50.61171 274.85096 306.87323 0.00895 0.00000 0.00000 0.00000 + C 5.09061 1.21140 9.92487 -0.08788 0.04495 0.00674 1174.17691 -146.05072 -898.86432 -0.00509 0.00000 0.00000 0.00000 + C 6.45121 1.15874 9.83506 0.00381 0.05042 0.02746 219.36440 -157.49513 -128.18999 0.02818 0.00000 0.00000 0.00000 + C 4.17452 2.43783 0.04507 0.02499 0.05239 -0.01195 -937.79738 -324.27586 -552.32321 0.00740 0.00000 0.00000 0.00000 + C 7.01782 2.36446 0.03971 0.06863 -0.00225 -0.02463 -400.44261 -283.83947 -608.36886 0.01529 0.00000 0.00000 0.00000 + C 4.89058 3.70915 0.13425 0.06745 -0.08108 -0.01135 -340.61378 148.84843 770.59383 -0.00856 0.00000 0.00000 0.00000 + C 6.37671 3.56030 0.16570 -0.05271 0.06603 -0.01788 -388.50815 -236.59928 1032.79688 -0.01809 0.00000 0.00000 0.00000 + C 4.28804 2.55434 9.92507 0.00911 -0.09256 0.02817 -537.52974 295.99903 552.57273 -0.04612 0.00000 0.00000 0.00000 + C 7.14862 2.40581 9.99717 0.03031 0.00605 -0.02492 50.91077 38.84570 -822.00604 -0.01421 0.00000 0.00000 0.00000 + C 5.04090 3.72095 10.04928 0.00388 -0.03806 0.00434 -371.67251 -40.22010 392.95605 0.04308 0.00000 0.00000 0.00000 + C 6.46953 3.61279 10.12871 -0.02464 0.03598 -0.02619 -462.97881 -55.69180 407.84559 -0.00737 0.00000 0.00000 0.00000 +32 +time= 18.000 (fs) Energy= -186.42516 (Hartree) Temperature= 469.498 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.12825 0.05140 0.06908 0.13649 -0.05525 -0.01722 -712.70285 -154.55506 -161.42343 0.00990 0.00000 0.00000 0.00000 + C 2.77509 0.05466 -0.05875 0.03928 0.01796 0.01011 -470.14631 489.51815 524.38263 -0.01732 0.00000 0.00000 0.00000 + C 0.69735 1.22007 -0.09587 -0.06192 0.04203 0.01283 -571.53091 72.92436 108.23854 -0.00034 0.00000 0.00000 0.00000 + C 2.05826 1.34150 0.01089 0.04067 -0.07507 -0.02301 -827.33093 501.72493 -1562.87641 0.00056 0.00000 0.00000 0.00000 + C 0.03258 0.06781 10.06370 0.00592 -0.04805 -0.02940 654.70470 268.82284 -1039.01495 -0.02922 0.00000 0.00000 0.00000 + C 2.83466 -0.00544 10.14167 0.07285 0.02164 -0.00576 377.27830 253.82668 1286.29797 -0.04481 0.00000 0.00000 0.00000 + C 0.75697 1.27744 9.88712 -0.00826 -0.02043 0.02349 1937.11353 321.10923 419.66710 0.02598 0.00000 0.00000 0.00000 + C 2.14944 1.27233 10.05469 0.00733 -0.06773 -0.00610 976.99003 933.77292 -168.96545 0.00671 0.00000 0.00000 0.00000 + C -0.00764 2.48454 -0.12855 -0.05230 -0.05347 0.02914 11.45503 -222.40672 158.36696 0.00060 0.00000 0.00000 0.00000 + C 2.79855 2.52608 -0.02301 -0.03474 0.00266 0.00275 234.79827 57.34980 689.86714 0.01990 0.00000 0.00000 0.00000 + C 0.62151 3.67947 0.02250 0.04119 0.06429 -0.00843 -598.61791 127.60911 -133.40396 -0.01714 0.00000 0.00000 0.00000 + C 2.11460 3.76916 -0.04891 -0.05624 -0.02450 0.01104 32.05193 -173.85186 -500.53702 -0.00024 0.00000 0.00000 0.00000 + C 0.07120 2.47898 9.84603 -0.02558 0.02900 0.02255 148.83934 -472.96084 -874.17100 0.00140 0.00000 0.00000 0.00000 + C 2.83494 2.45275 10.09932 0.08304 0.01594 -0.01946 316.77589 396.72319 36.44379 0.01768 0.00000 0.00000 0.00000 + C 0.78914 3.72813 9.97095 -0.04272 -0.00069 0.01545 996.19725 -580.27970 914.76308 -0.01554 0.00000 0.00000 0.00000 + C 2.19420 3.65998 10.11705 -0.03878 0.05753 -0.00926 399.78070 -421.23983 268.37408 0.03839 0.00000 0.00000 0.00000 + C 4.27320 -0.03116 -0.05944 -0.08689 0.06974 0.00244 -886.56049 -115.31820 -662.53118 0.01669 0.00000 0.00000 0.00000 + C 7.08296 -0.08034 0.03627 -0.09127 -0.00862 -0.00074 198.32605 -142.96852 170.74797 0.02730 0.00000 0.00000 0.00000 + C 4.87084 1.26370 -0.14463 0.07237 -0.06858 0.02093 -198.45647 -69.90277 -208.72747 -0.01307 0.00000 0.00000 0.00000 + C 6.36947 1.11654 -0.13465 -0.06245 0.05100 0.02467 -951.31605 -187.79454 -116.03242 -0.02014 0.00000 0.00000 0.00000 + C 4.38483 -0.00163 10.11443 -0.07614 0.04805 -0.01213 608.17551 -394.00572 553.26276 -0.00686 0.00000 0.00000 0.00000 + C 7.09699 -0.02712 10.01578 0.07564 -0.03681 0.00476 266.57692 143.10163 355.18815 0.00655 0.00000 0.00000 0.00000 + C 5.09936 1.21177 9.91558 -0.09847 0.04134 0.01158 875.66053 36.35796 -928.86818 -0.00830 0.00000 0.00000 0.00000 + C 6.45371 1.15922 9.83487 0.00836 0.05084 0.02538 249.92725 47.49962 -19.33548 0.03363 0.00000 0.00000 0.00000 + C 4.16560 2.43661 0.03867 0.03854 0.05163 -0.00833 -892.41942 -121.76627 -639.46775 0.00937 0.00000 0.00000 0.00000 + C 7.01648 2.36134 0.03217 0.06321 0.00208 -0.02106 -133.61089 -311.97444 -753.28983 0.01406 0.00000 0.00000 0.00000 + C 4.88984 3.70728 0.14197 0.05989 -0.07660 -0.01405 -74.89539 -187.58975 772.48165 -0.01061 0.00000 0.00000 0.00000 + C 6.37032 3.56060 0.17594 -0.04567 0.06074 -0.02085 -638.96966 29.90031 1023.95570 -0.01952 0.00000 0.00000 0.00000 + C 4.28270 2.55355 9.93216 0.01684 -0.09227 0.02487 -533.80680 -79.83975 708.93661 -0.04716 0.00000 0.00000 0.00000 + C 7.15045 2.40648 9.98735 0.02909 0.00805 -0.02302 183.62051 67.21339 -982.13275 -0.01532 0.00000 0.00000 0.00000 + C 5.03710 3.71890 10.05365 0.00687 -0.04033 0.00486 -379.42856 -205.32613 437.13741 0.04703 0.00000 0.00000 0.00000 + C 6.46355 3.61373 10.13194 -0.01595 0.03377 -0.02779 -598.47908 94.32599 322.66574 -0.01017 0.00000 0.00000 0.00000 +32 +time= 19.000 (fs) Energy= -186.43414 (Hartree) Temperature= 561.595 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.13004 0.04738 0.06662 0.13346 -0.05151 -0.01710 -178.81006 -401.97142 -246.56021 0.01064 0.00000 0.00000 0.00000 + C 2.77174 0.06067 -0.05271 0.03433 0.01100 0.00464 -335.25266 600.98481 604.69350 -0.01498 0.00000 0.00000 0.00000 + C 0.68858 1.22265 -0.09416 -0.05618 0.03792 0.01075 -877.00089 258.02230 170.76235 0.00075 0.00000 0.00000 0.00000 + C 2.05114 1.34366 -0.00683 0.04302 -0.07432 -0.01709 -711.74105 215.86478 -1771.85803 -0.00038 0.00000 0.00000 0.00000 + C 0.03985 0.06864 10.05132 0.01012 -0.04950 -0.02338 726.28418 82.13881 -1238.33496 -0.03149 0.00000 0.00000 0.00000 + C 2.84181 -0.00179 10.15520 0.07006 0.01847 -0.00912 715.74495 364.39353 1352.48190 -0.04858 0.00000 0.00000 0.00000 + C 0.77736 1.28000 9.89262 -0.02569 -0.02200 0.01873 2038.62047 256.35831 549.85977 0.02679 0.00000 0.00000 0.00000 + C 2.16021 1.27942 10.05262 0.00972 -0.07371 -0.00259 1077.36126 709.86042 -207.06869 0.00925 0.00000 0.00000 0.00000 + C -0.00976 2.47987 -0.12561 -0.05489 -0.04554 0.02783 -211.61884 -466.99795 294.27510 0.00262 0.00000 0.00000 0.00000 + C 2.79957 2.52681 -0.01551 -0.04508 0.00187 -0.00264 102.63634 72.79048 750.37129 0.02223 0.00000 0.00000 0.00000 + C 0.61687 3.68359 0.02071 0.04353 0.05607 -0.00927 -464.64074 411.85969 -178.95945 -0.01850 0.00000 0.00000 0.00000 + C 2.11254 3.76625 -0.05380 -0.05637 -0.01686 0.01435 -206.44622 -290.99638 -488.66558 -0.00338 0.00000 0.00000 0.00000 + C 0.07170 2.47516 9.83764 -0.01767 0.03030 0.02544 49.82939 -382.22505 -839.46433 -0.00090 0.00000 0.00000 0.00000 + C 2.84188 2.45768 10.09888 0.08087 0.01308 -0.01812 694.60107 493.01013 -44.31487 0.02194 0.00000 0.00000 0.00000 + C 0.79797 3.72188 9.98140 -0.05092 0.00324 0.00959 883.69016 -624.20985 1045.51158 -0.01338 0.00000 0.00000 0.00000 + C 2.19682 3.65794 10.11953 -0.03394 0.06505 -0.00635 262.00315 -204.71443 247.67762 0.03734 0.00000 0.00000 0.00000 + C 4.25999 -0.02940 -0.06643 -0.07340 0.06070 0.00769 -1321.17591 175.08382 -698.94400 0.01418 0.00000 0.00000 0.00000 + C 7.08118 -0.08224 0.03807 -0.09714 -0.00539 -0.00021 -178.35705 -189.95449 179.60476 0.02638 0.00000 0.00000 0.00000 + C 4.87181 1.26001 -0.14597 0.06129 -0.06385 0.02051 97.26329 -368.39375 -133.90161 -0.01137 0.00000 0.00000 0.00000 + C 6.35661 1.11672 -0.13484 -0.04991 0.04769 0.02441 -1285.89815 17.25725 -18.64897 -0.01869 0.00000 0.00000 0.00000 + C 4.38808 -0.00379 10.11984 -0.07576 0.05216 -0.01291 325.21232 -216.16290 540.40190 -0.00617 0.00000 0.00000 0.00000 + C 7.10308 -0.02717 10.01979 0.07125 -0.03412 0.00205 609.17348 -4.35828 400.62211 0.00394 0.00000 0.00000 0.00000 + C 5.10452 1.21393 9.90613 -0.10375 0.03627 0.01648 515.98138 215.91573 -944.94647 -0.01091 0.00000 0.00000 0.00000 + C 6.45675 1.16190 9.83575 0.01170 0.04735 0.02349 303.34293 268.50426 87.88766 0.03687 0.00000 0.00000 0.00000 + C 4.15769 2.43752 0.03147 0.05243 0.04651 -0.00499 -790.54646 90.65391 -720.34465 0.01082 0.00000 0.00000 0.00000 + C 7.01776 2.35809 0.02321 0.05369 0.00855 -0.01634 127.51979 -325.10603 -896.68689 0.01151 0.00000 0.00000 0.00000 + C 4.89160 3.70199 0.14964 0.04619 -0.06433 -0.01804 176.13945 -528.72570 766.88687 -0.01246 0.00000 0.00000 0.00000 + C 6.36152 3.56352 0.18601 -0.03494 0.05152 -0.02439 -879.63002 292.02752 1007.01505 -0.01938 0.00000 0.00000 0.00000 + C 4.27771 2.54874 9.94081 0.02611 -0.08809 0.02101 -499.44952 -480.45985 865.47252 -0.04560 0.00000 0.00000 0.00000 + C 7.15366 2.40754 9.97585 0.02552 0.01092 -0.02025 321.10258 106.44203 -1150.10178 -0.01514 0.00000 0.00000 0.00000 + C 5.03334 3.71498 10.05854 0.00805 -0.03915 0.00523 -376.85332 -392.45427 488.78344 0.04861 0.00000 0.00000 0.00000 + C 6.45646 3.61618 10.13420 -0.00561 0.02964 -0.02930 -709.08527 245.56258 226.49308 -0.01257 0.00000 0.00000 0.00000 +32 +time= 20.000 (fs) Energy= -186.45209 (Hartree) Temperature= 747.461 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.12624 0.04085 0.06323 0.11623 -0.04555 -0.01706 380.26402 -653.08269 -338.42838 0.01009 0.00000 0.00000 0.00000 + C 2.76961 0.06760 -0.04601 0.02636 0.00226 -0.00128 -213.17629 693.29238 669.96081 -0.01156 0.00000 0.00000 0.00000 + C 0.67675 1.22705 -0.09186 -0.04469 0.03037 0.00866 -1183.82065 440.05854 229.67251 0.00277 0.00000 0.00000 0.00000 + C 2.04534 1.34279 -0.02661 0.04220 -0.06979 -0.01059 -580.60873 -86.71885 -1978.12321 -0.00205 0.00000 0.00000 0.00000 + C 0.04809 0.06739 10.03700 0.01429 -0.04922 -0.01644 824.16423 -124.02018 -1431.57640 -0.03228 0.00000 0.00000 0.00000 + C 2.85251 0.00292 10.16934 0.06385 0.01434 -0.01283 1069.98309 470.96389 1414.81335 -0.05012 0.00000 0.00000 0.00000 + C 0.79817 1.28182 9.89934 -0.04346 -0.02292 0.01324 2081.37805 181.22712 671.42958 0.02611 0.00000 0.00000 0.00000 + C 2.17221 1.28389 10.05029 0.01356 -0.07418 0.00117 1199.87419 446.93596 -233.73268 0.01149 0.00000 0.00000 0.00000 + C -0.01439 2.47290 -0.12125 -0.05527 -0.03227 0.02633 -462.95303 -697.36649 435.72648 0.00434 0.00000 0.00000 0.00000 + C 2.79874 2.52767 -0.00756 -0.05239 -0.00023 -0.00826 -83.03342 86.27505 795.34458 0.02376 0.00000 0.00000 0.00000 + C 0.61374 3.69042 0.01839 0.04417 0.04218 -0.01029 -312.78225 683.29212 -232.16114 -0.01879 0.00000 0.00000 0.00000 + C 2.10790 3.76239 -0.05843 -0.05395 -0.00768 0.01769 -463.73984 -385.13090 -463.77607 -0.00638 0.00000 0.00000 0.00000 + C 0.07148 2.47235 9.82970 -0.00764 0.02913 0.02843 -22.24435 -280.92220 -793.33821 -0.00326 0.00000 0.00000 0.00000 + C 2.85282 2.46355 10.09763 0.07109 0.00915 -0.01637 1093.59347 586.12660 -125.40192 0.02513 0.00000 0.00000 0.00000 + C 0.80529 3.71531 9.99305 -0.05709 0.00726 0.00330 731.57662 -657.14501 1165.08987 -0.01020 0.00000 0.00000 0.00000 + C 2.19818 3.65853 10.12192 -0.02549 0.06810 -0.00323 136.06070 58.97735 239.01695 0.03426 0.00000 0.00000 0.00000 + C 4.24263 -0.02492 -0.07361 -0.05398 0.04622 0.01411 -1735.17487 448.60552 -718.43177 0.01033 0.00000 0.00000 0.00000 + C 7.07510 -0.08451 0.03999 -0.09216 -0.00008 0.00048 -608.47288 -227.33659 192.18162 0.02289 0.00000 0.00000 0.00000 + C 4.87549 1.25332 -0.14653 0.04442 -0.05391 0.02002 367.48260 -669.92720 -55.97435 -0.00814 0.00000 0.00000 0.00000 + C 6.34064 1.11895 -0.13399 -0.03222 0.04167 0.02404 -1596.50294 223.12106 84.66150 -0.01511 0.00000 0.00000 0.00000 + C 4.38833 -0.00388 10.12509 -0.07170 0.05118 -0.01373 24.61915 -8.64432 525.55293 -0.00536 0.00000 0.00000 0.00000 + C 7.11268 -0.02868 10.02418 0.06212 -0.02725 -0.00147 960.48967 -151.04168 439.46062 0.00123 0.00000 0.00000 0.00000 + C 5.10562 1.21780 9.89668 -0.10270 0.02984 0.02137 109.65002 387.69691 -945.18856 -0.01306 0.00000 0.00000 0.00000 + C 6.46051 1.16682 9.83770 0.01296 0.04020 0.02185 376.29199 491.77172 195.23234 0.03763 0.00000 0.00000 0.00000 + C 4.15144 2.44049 0.02351 0.06449 0.03770 -0.00188 -624.96109 296.96274 -795.81348 0.01147 0.00000 0.00000 0.00000 + C 7.02143 2.35496 0.01287 0.04042 0.01608 -0.01052 367.38563 -312.81402 -1034.06541 0.00764 0.00000 0.00000 0.00000 + C 4.89547 3.69355 0.15711 0.02734 -0.04642 -0.02298 387.48995 -844.32836 747.04854 -0.01369 0.00000 0.00000 0.00000 + C 6.35056 3.56887 0.19579 -0.02091 0.03946 -0.02833 -1095.54325 534.93455 977.93149 -0.01756 0.00000 0.00000 0.00000 + C 4.27346 2.53980 9.95102 0.03703 -0.08001 0.01663 -424.92460 -894.39098 1020.54089 -0.04109 0.00000 0.00000 0.00000 + C 7.15821 2.40916 9.96262 0.01985 0.01427 -0.01661 454.64484 161.29961 -1323.29282 -0.01350 0.00000 0.00000 0.00000 + C 5.02963 3.70908 10.06402 0.00746 -0.03404 0.00556 -370.63161 -589.82241 547.86626 0.04742 0.00000 0.00000 0.00000 + C 6.44859 3.62010 10.13538 0.00591 0.02408 -0.03069 -786.37839 391.15076 117.77409 -0.01439 0.00000 0.00000 0.00000 +32 +time= 21.000 (fs) Energy= -186.47355 (Hartree) Temperature= 1013.609 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.11715 0.03186 0.05885 0.08648 -0.03630 -0.01677 908.93240 -899.35076 -437.98785 0.00849 0.00000 0.00000 0.00000 + C 2.76844 0.07517 -0.03884 0.01546 -0.00772 -0.00739 -116.50186 756.75240 716.39412 -0.00726 0.00000 0.00000 0.00000 + C 0.66207 1.23309 -0.08902 -0.02782 0.01899 0.00637 -1467.59300 604.63629 284.63250 0.00546 0.00000 0.00000 0.00000 + C 2.04089 1.33886 -0.04838 0.03796 -0.06134 -0.00324 -444.42887 -393.16769 -2177.05475 -0.00438 0.00000 0.00000 0.00000 + C 0.05758 0.06394 10.02087 0.01782 -0.04707 -0.00873 949.46492 -345.02487 -1613.25889 -0.03150 0.00000 0.00000 0.00000 + C 2.86679 0.00861 10.18404 0.05394 0.00950 -0.01674 1427.17520 569.10191 1469.39782 -0.04895 0.00000 0.00000 0.00000 + C 0.81873 1.28279 9.90714 -0.05993 -0.02335 0.00719 2056.15543 96.85183 780.34443 0.02380 0.00000 0.00000 0.00000 + C 2.18572 1.28552 10.04782 0.01786 -0.06896 0.00493 1351.15026 162.98954 -246.87016 0.01316 0.00000 0.00000 0.00000 + C -0.02175 2.46400 -0.11542 -0.05351 -0.01452 0.02438 -736.24985 -890.02163 582.55454 0.00574 0.00000 0.00000 0.00000 + C 2.79560 2.52859 0.00066 -0.05515 -0.00354 -0.01415 -314.47936 91.98648 821.51721 0.02389 0.00000 0.00000 0.00000 + C 0.61226 3.69960 0.01545 0.04356 0.02329 -0.01130 -147.35882 917.44414 -294.40446 -0.01769 0.00000 0.00000 0.00000 + C 2.10059 3.75791 -0.06267 -0.04899 0.00200 0.02092 -731.42482 -447.99580 -423.80426 -0.00898 0.00000 0.00000 0.00000 + C 0.07091 2.47057 9.82238 0.00381 0.02586 0.03138 -56.80322 -177.58837 -732.80232 -0.00545 0.00000 0.00000 0.00000 + C 2.86766 2.47025 10.09557 0.05322 0.00440 -0.01424 1483.69717 670.88971 -205.46093 0.02728 0.00000 0.00000 0.00000 + C 0.81072 3.70854 10.00575 -0.06038 0.01126 -0.00328 543.11329 -676.90576 1269.56972 -0.00620 0.00000 0.00000 0.00000 + C 2.19855 3.66209 10.12435 -0.01390 0.06613 -0.00001 37.13888 356.04715 243.62202 0.02896 0.00000 0.00000 0.00000 + C 4.22162 -0.01810 -0.08075 -0.02972 0.02894 0.02094 -2101.62146 681.93022 -713.61408 0.00542 0.00000 0.00000 0.00000 + C 7.06458 -0.08697 0.04208 -0.07749 0.00663 0.00111 -1051.47321 -245.29977 209.09653 0.01685 0.00000 0.00000 0.00000 + C 4.88136 1.24378 -0.14627 0.02191 -0.03968 0.01918 586.74519 -953.41242 25.62008 -0.00336 0.00000 0.00000 0.00000 + C 6.32206 1.12314 -0.13204 -0.00937 0.03341 0.02335 -1858.71256 419.39081 194.43990 -0.00980 0.00000 0.00000 0.00000 + C 4.38551 -0.00177 10.13017 -0.06362 0.04509 -0.01451 -281.43746 210.49505 507.30785 -0.00434 0.00000 0.00000 0.00000 + C 7.12570 -0.03147 10.02885 0.04893 -0.01705 -0.00566 1301.75769 -279.77703 467.18295 -0.00144 0.00000 0.00000 0.00000 + C 5.10239 1.22326 9.88741 -0.09476 0.02194 0.02615 -322.92556 545.92934 -926.74478 -0.01495 0.00000 0.00000 0.00000 + C 6.46512 1.17384 9.84074 0.01157 0.03003 0.02022 461.13063 702.56064 304.16659 0.03579 0.00000 0.00000 0.00000 + C 4.14748 2.44531 0.01486 0.07227 0.02611 0.00105 -396.46175 481.90542 -865.66639 0.01111 0.00000 0.00000 0.00000 + C 7.02712 2.35228 0.00127 0.02366 0.02348 -0.00367 569.45085 -268.00120 -1159.48265 0.00257 0.00000 0.00000 0.00000 + C 4.90082 3.68245 0.16417 0.00486 -0.02567 -0.02820 534.93456 -1109.15889 706.23976 -0.01388 0.00000 0.00000 0.00000 + C 6.33786 3.57633 0.20511 -0.00414 0.02585 -0.03241 -1270.31243 745.89687 932.06378 -0.01420 0.00000 0.00000 0.00000 + C 4.27047 2.52672 9.96273 0.04946 -0.06793 0.01173 -298.87540 -1307.36595 1171.06258 -0.03340 0.00000 0.00000 0.00000 + C 7.16396 2.41151 9.94765 0.01244 0.01760 -0.01214 575.14740 235.11853 -1497.30244 -0.01038 0.00000 0.00000 0.00000 + C 5.02596 3.70126 10.07016 0.00573 -0.02517 0.00582 -367.33270 -781.74764 614.20650 0.04313 0.00000 0.00000 0.00000 + C 6.44037 3.62535 10.13533 0.01797 0.01764 -0.03191 -822.00154 524.89147 -4.96491 -0.01550 0.00000 0.00000 0.00000 +32 +time= 22.000 (fs) Energy= -186.49106 (Hartree) Temperature= 1322.154 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.10364 0.02061 0.05341 0.04820 -0.02247 -0.01594 1350.69865 -1124.85083 -543.98503 0.00635 0.00000 0.00000 0.00000 + C 2.76785 0.08299 -0.03144 0.00175 -0.01827 -0.01351 -59.13001 782.23580 740.09144 -0.00220 0.00000 0.00000 0.00000 + C 0.64506 1.24042 -0.08568 -0.00662 0.00354 0.00369 -1700.71737 733.02334 333.99014 0.00837 0.00000 0.00000 0.00000 + C 2.03774 1.33199 -0.07197 0.03046 -0.04891 0.00502 -315.84971 -687.00335 -2359.58881 -0.00721 0.00000 0.00000 0.00000 + C 0.06858 0.05821 10.00311 0.02000 -0.04294 -0.00042 1099.48486 -573.87755 -1775.71179 -0.02910 0.00000 0.00000 0.00000 + C 2.88448 0.01515 10.19915 0.03983 0.00416 -0.02061 1769.32738 654.00543 1511.24995 -0.04464 0.00000 0.00000 0.00000 + C 0.83831 1.28283 9.91586 -0.07337 -0.02358 0.00084 1957.96997 4.07731 871.61328 0.01975 0.00000 0.00000 0.00000 + C 2.20104 1.28432 10.04537 0.02105 -0.05850 0.00847 1532.47517 -120.54279 -244.86553 0.01400 0.00000 0.00000 0.00000 + C -0.03198 2.45379 -0.10810 -0.04936 0.00628 0.02175 -1023.06817 -1021.29564 732.31261 0.00692 0.00000 0.00000 0.00000 + C 2.78984 2.52943 0.00890 -0.05238 -0.00764 -0.02031 -575.69113 83.92010 824.32035 0.02201 0.00000 0.00000 0.00000 + C 0.61255 3.71048 0.01179 0.04204 0.00030 -0.01199 28.28161 1088.52108 -365.76690 -0.01495 0.00000 0.00000 0.00000 + C 2.09060 3.75317 -0.06634 -0.04137 0.01110 0.02392 -998.47813 -474.08277 -366.81353 -0.01097 0.00000 0.00000 0.00000 + C 0.07046 2.46977 9.81583 0.01583 0.02089 0.03418 -44.87166 -80.24957 -654.83136 -0.00716 0.00000 0.00000 0.00000 + C 2.88593 2.47767 10.09275 0.02778 -0.00078 -0.01166 1827.11286 741.75803 -282.57715 0.02841 0.00000 0.00000 0.00000 + C 0.81398 3.70173 10.01928 -0.05988 0.01508 -0.01003 325.85640 -680.94450 1353.72865 -0.00170 0.00000 0.00000 0.00000 + C 2.19836 3.66876 10.12698 -0.00018 0.05921 0.00310 -19.70807 667.63836 262.38746 0.02137 0.00000 0.00000 0.00000 + C 4.19770 -0.00951 -0.08754 -0.00203 0.01120 0.02747 -2392.01649 859.03559 -678.99466 -0.00007 0.00000 0.00000 0.00000 + C 7.04992 -0.08933 0.04438 -0.05620 0.01383 0.00154 -1465.67490 -235.80209 230.01984 0.00877 0.00000 0.00000 0.00000 + C 4.88862 1.23180 -0.14517 -0.00543 -0.02245 0.01788 726.24901 -1197.63290 109.92365 0.00271 0.00000 0.00000 0.00000 + C 6.30163 1.12909 -0.12895 0.01838 0.02341 0.02226 -2042.91463 595.38862 309.74017 -0.00347 0.00000 0.00000 0.00000 + C 4.37975 0.00243 10.13501 -0.05125 0.03460 -0.01524 -576.48347 420.44111 484.21500 -0.00303 0.00000 0.00000 0.00000 + C 7.14183 -0.03522 10.03364 0.03266 -0.00470 -0.01019 1612.66090 -374.65637 479.00220 -0.00397 0.00000 0.00000 0.00000 + C 5.09484 1.23009 9.87855 -0.08001 0.01226 0.03083 -754.89671 682.44524 -886.25203 -0.01681 0.00000 0.00000 0.00000 + C 6.47059 1.18270 9.84488 0.00766 0.01799 0.01841 546.50576 885.96847 414.48665 0.03144 0.00000 0.00000 0.00000 + C 4.14631 2.45162 0.00557 0.07359 0.01274 0.00389 -116.78467 631.38959 -928.25773 0.00966 0.00000 0.00000 0.00000 + C 7.03428 2.35040 -0.01138 0.00386 0.02983 0.00387 715.15319 -187.91409 -1265.09916 -0.00339 0.00000 0.00000 0.00000 + C 4.90679 3.66940 0.17057 -0.01918 -0.00454 -0.03297 597.22240 -1305.26507 639.76535 -0.01280 0.00000 0.00000 0.00000 + C 6.32400 3.58547 0.21376 0.01435 0.01196 -0.03631 -1386.48753 914.71083 864.98695 -0.00973 0.00000 0.00000 0.00000 + C 4.26937 2.50972 9.97585 0.06263 -0.05174 0.00657 -109.63638 -1700.30312 1312.07506 -0.02244 0.00000 0.00000 0.00000 + C 7.17069 2.41480 9.93099 0.00378 0.02041 -0.00709 673.07785 328.94790 -1665.45090 -0.00595 0.00000 0.00000 0.00000 + C 5.02224 3.69176 10.07703 0.00382 -0.01334 0.00599 -371.16471 -950.37769 686.72960 0.03564 0.00000 0.00000 0.00000 + C 6.43229 3.63176 10.13391 0.02975 0.01092 -0.03290 -808.50227 641.29154 -142.44378 -0.01583 0.00000 0.00000 0.00000 +32 +time= 23.000 (fs) Energy= -186.49725 (Hartree) Temperature= 1616.224 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.08707 0.00756 0.04688 0.00616 -0.00322 -0.01438 1657.69067 -1304.74620 -652.80274 0.00418 0.00000 0.00000 0.00000 + C 2.76729 0.09061 -0.02407 -0.01421 -0.02896 -0.01929 -56.05339 761.99772 737.06692 0.00344 0.00000 0.00000 0.00000 + C 0.62651 1.24845 -0.08193 0.01706 -0.01545 0.00045 -1855.44023 802.66821 374.54462 0.01085 0.00000 0.00000 0.00000 + C 2.03565 1.32251 -0.09711 0.02021 -0.03267 0.01404 -208.73450 -947.73395 -2513.38208 -0.01036 0.00000 0.00000 0.00000 + C 0.08125 0.05020 9.98402 0.02010 -0.03665 0.00829 1266.88142 -800.63496 -1909.47504 -0.02514 0.00000 0.00000 0.00000 + C 2.90519 0.02235 10.21450 0.02114 -0.00148 -0.02420 2071.50114 720.44060 1535.06317 -0.03694 0.00000 0.00000 0.00000 + C 0.85620 1.28186 9.92526 -0.08203 -0.02371 -0.00557 1788.74808 -96.71830 939.86834 0.01399 0.00000 0.00000 0.00000 + C 2.21841 1.28052 10.04310 0.02131 -0.04373 0.01152 1736.56144 -380.32352 -226.80093 0.01390 0.00000 0.00000 0.00000 + C -0.04509 2.44309 -0.09930 -0.04225 0.02829 0.01831 -1310.71761 -1070.18486 879.89744 0.00797 0.00000 0.00000 0.00000 + C 2.78141 2.53000 0.01688 -0.04414 -0.01211 -0.02683 -843.07031 57.42154 798.38675 0.01772 0.00000 0.00000 0.00000 + C 0.61465 3.72219 0.00735 0.03957 -0.02558 -0.01214 210.62680 1170.68604 -444.42004 -0.01031 0.00000 0.00000 0.00000 + C 2.07810 3.74856 -0.06926 -0.03071 0.01853 0.02647 -1250.07337 -461.69995 -291.55087 -0.01223 0.00000 0.00000 0.00000 + C 0.07066 2.46980 9.81026 0.02731 0.01465 0.03665 19.64920 3.39317 -556.98037 -0.00822 0.00000 0.00000 0.00000 + C 2.90675 2.48561 10.08921 -0.00309 -0.00601 -0.00869 2081.94265 793.53138 -353.64473 0.02842 0.00000 0.00000 0.00000 + C 0.81491 3.69507 10.03340 -0.05478 0.01845 -0.01673 93.25133 -666.84598 1411.20840 0.00302 0.00000 0.00000 0.00000 + C 2.19814 3.67847 10.12993 0.01414 0.04795 0.00600 -21.97769 971.13146 295.11690 0.01172 0.00000 0.00000 0.00000 + C 4.17191 0.00020 -0.09365 0.02751 -0.00543 0.03304 -2578.39735 970.87198 -611.69736 -0.00555 0.00000 0.00000 0.00000 + C 7.03177 -0.09126 0.04692 -0.03213 0.02074 0.00162 -1815.56550 -193.97466 253.63155 -0.00046 0.00000 0.00000 0.00000 + C 4.89619 1.21798 -0.14322 -0.03597 -0.00374 0.01597 756.89836 -1382.85332 194.68005 0.00940 0.00000 0.00000 0.00000 + C 6.28047 1.13649 -0.12467 0.04974 0.01244 0.02089 -2115.86035 740.01950 428.13358 0.00304 0.00000 0.00000 0.00000 + C 4.37136 0.00843 10.13956 -0.03426 0.02097 -0.01587 -839.06718 600.06560 454.77489 -0.00136 0.00000 0.00000 0.00000 + C 7.16055 -0.03945 10.03835 0.01451 0.00845 -0.01480 1872.46347 -422.60642 470.79572 -0.00633 0.00000 0.00000 0.00000 + C 5.08330 1.23795 9.87035 -0.05906 0.00026 0.03524 -1154.07650 785.73064 -819.93773 -0.01884 0.00000 0.00000 0.00000 + C 6.47678 1.19299 9.85013 0.00198 0.00522 0.01616 619.90400 1028.92012 524.14037 0.02489 0.00000 0.00000 0.00000 + C 4.14821 2.45895 -0.00423 0.06723 -0.00167 0.00682 190.08911 732.95447 -980.60426 0.00717 0.00000 0.00000 0.00000 + C 7.04212 2.34966 -0.02480 -0.01854 0.03461 0.01175 784.81313 -73.91977 -1342.53767 -0.00968 0.00000 0.00000 0.00000 + C 4.91239 3.65519 0.17603 -0.04251 0.01540 -0.03672 559.29889 -1421.65478 545.84165 -0.01034 0.00000 0.00000 0.00000 + C 6.30972 3.59581 0.22150 0.03318 -0.00126 -0.03970 -1427.96657 1033.97380 773.44550 -0.00482 0.00000 0.00000 0.00000 + C 4.27088 2.48924 9.99023 0.07483 -0.03141 0.00146 150.77813 -2048.43753 1437.63502 -0.00835 0.00000 0.00000 0.00000 + C 7.17809 2.41921 9.91280 -0.00552 0.02222 -0.00167 739.28150 440.90584 -1819.60364 -0.00061 0.00000 0.00000 0.00000 + C 5.01842 3.68098 10.08466 0.00296 0.00022 0.00604 -382.35724 -1078.13935 763.35544 0.02519 0.00000 0.00000 0.00000 + C 6.42488 3.63912 10.13097 0.04036 0.00456 -0.03360 -741.02154 735.76147 -294.14887 -0.01534 0.00000 0.00000 0.00000 +32 +time= 24.000 (fs) Energy= -186.48712 (Hartree) Temperature= 1834.301 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.06909 -0.00652 0.03929 -0.03532 0.02111 -0.01212 1797.15675 -1407.58241 -758.94485 0.00229 0.00000 0.00000 0.00000 + C 2.76609 0.09751 -0.01702 -0.03136 -0.03927 -0.02441 -120.65827 690.19416 704.83926 0.00945 0.00000 0.00000 0.00000 + C 0.60742 1.25636 -0.07791 0.04078 -0.03638 -0.00337 -1909.19401 791.42722 401.96344 0.01221 0.00000 0.00000 0.00000 + C 2.03428 1.31099 -0.12336 0.00810 -0.01340 0.02349 -136.60612 -1152.08515 -2625.00758 -0.01358 0.00000 0.00000 0.00000 + C 0.09564 0.04008 9.96397 0.01763 -0.02822 0.01724 1439.29285 -1011.97860 -2004.46880 -0.01987 0.00000 0.00000 0.00000 + C 2.92823 0.02999 10.22986 -0.00236 -0.00720 -0.02720 2303.29192 763.32216 1536.33113 -0.02590 0.00000 0.00000 0.00000 + C 0.87180 1.27981 9.93506 -0.08483 -0.02384 -0.01166 1560.13108 -204.68665 980.14277 0.00676 0.00000 0.00000 0.00000 + C 2.23787 1.27458 10.04117 0.01719 -0.02582 0.01391 1946.19055 -593.22924 -193.11596 0.01294 0.00000 0.00000 0.00000 + C -0.06090 2.43286 -0.08912 -0.03150 0.04907 0.01414 -1580.87321 -1022.26571 1018.18380 0.00898 0.00000 0.00000 0.00000 + C 2.77052 2.53010 0.02427 -0.03163 -0.01636 -0.03363 -1089.34590 9.56926 738.11525 0.01098 0.00000 0.00000 0.00000 + C 0.61859 3.73360 0.00208 0.03551 -0.05270 -0.01162 394.17528 1141.25471 -526.71871 -0.00385 0.00000 0.00000 0.00000 + C 2.06343 3.74442 -0.07124 -0.01672 0.02340 0.02840 -1466.72467 -413.98638 -198.33410 -0.01268 0.00000 0.00000 0.00000 + C 0.07204 2.47047 9.80588 0.03715 0.00754 0.03871 137.74061 66.29884 -438.35368 -0.00860 0.00000 0.00000 0.00000 + C 2.92886 2.49383 10.08506 -0.03581 -0.01094 -0.00543 2210.84465 822.00802 -415.00895 0.02692 0.00000 0.00000 0.00000 + C 0.81357 3.68873 10.04776 -0.04453 0.02109 -0.02320 -134.61672 -633.48446 1435.95230 0.00776 0.00000 0.00000 0.00000 + C 2.19851 3.69090 10.13334 0.02741 0.03341 0.00854 36.95635 1242.45214 340.86417 0.00055 0.00000 0.00000 0.00000 + C 4.14555 0.01034 -0.09878 0.05707 -0.02023 0.03730 -2636.78918 1013.96038 -512.24417 -0.01047 0.00000 0.00000 0.00000 + C 7.01100 -0.09245 0.04969 -0.00824 0.02682 0.00128 -2076.88553 -118.52271 277.78167 -0.00962 0.00000 0.00000 0.00000 + C 4.90274 1.20304 -0.14046 -0.06695 0.01512 0.01355 654.77775 -1493.20876 276.17057 0.01581 0.00000 0.00000 0.00000 + C 6.25999 1.14493 -0.11920 0.08197 0.00146 0.01916 -2047.63692 843.73707 546.58520 0.00886 0.00000 0.00000 0.00000 + C 4.36093 0.01574 10.14373 -0.01243 0.00559 -0.01644 -1042.83160 730.68758 417.90206 0.00056 0.00000 0.00000 0.00000 + C 7.18117 -0.04360 10.04275 -0.00420 0.02109 -0.01919 2062.32585 -415.32262 439.59753 -0.00858 0.00000 0.00000 0.00000 + C 5.06845 1.24635 9.86310 -0.03284 -0.01475 0.03903 -1485.38061 840.49634 -725.29117 -0.02103 0.00000 0.00000 0.00000 + C 6.48349 1.20421 9.85642 -0.00426 -0.00714 0.01333 670.69018 1121.50138 628.96174 0.01671 0.00000 0.00000 0.00000 + C 4.15312 2.46671 -0.01442 0.05337 -0.01662 0.00976 490.50600 775.85847 -1018.46262 0.00393 0.00000 0.00000 0.00000 + C 7.04971 2.35035 -0.03865 -0.04280 0.03767 0.01961 759.09938 69.04717 -1384.04132 -0.01551 0.00000 0.00000 0.00000 + C 4.91654 3.64066 0.18029 -0.06250 0.03341 -0.03901 415.72345 -1452.82750 426.01343 -0.00654 0.00000 0.00000 0.00000 + C 6.29588 3.60680 0.22806 0.05033 -0.01313 -0.04236 -1383.61557 1099.18041 656.43738 -0.00025 0.00000 0.00000 0.00000 + C 4.27569 2.46601 10.00565 0.08318 -0.00667 -0.00309 481.01084 -2322.56731 1541.94605 0.00844 0.00000 0.00000 0.00000 + C 7.18575 2.42487 9.89329 -0.01472 0.02271 0.00373 766.13639 566.02659 -1951.05529 0.00509 0.00000 0.00000 0.00000 + C 5.01446 3.66947 10.09307 0.00419 0.01413 0.00586 -395.82898 -1150.78255 841.20807 0.01231 0.00000 0.00000 0.00000 + C 6.41869 3.64717 10.12639 0.04905 -0.00100 -0.03398 -619.06259 805.50814 -457.94865 -0.01407 0.00000 0.00000 0.00000 +32 +time= 25.000 (fs) Energy= -186.45981 (Hartree) Temperature= 1930.807 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.05155 -0.02054 0.03073 -0.07262 0.04815 -0.00930 1754.89687 -1402.40002 -856.27336 0.00082 0.00000 0.00000 0.00000 + C 2.76347 0.10316 -0.01059 -0.04791 -0.04870 -0.02853 -261.45189 564.50467 643.27469 0.01558 0.00000 0.00000 0.00000 + C 0.58891 1.26321 -0.07380 0.06174 -0.05655 -0.00754 -1850.43828 684.11606 411.78209 0.01211 0.00000 0.00000 0.00000 + C 2.03318 1.29821 -0.15019 -0.00466 0.00743 0.03296 -110.33309 -1278.48299 -2683.02338 -0.01668 0.00000 0.00000 0.00000 + C 0.11165 0.02815 9.94345 0.01230 -0.01767 0.02613 1601.02621 -1193.08820 -2051.74091 -0.01365 0.00000 0.00000 0.00000 + C 2.95255 0.03777 10.24499 -0.03040 -0.01275 -0.02930 2431.90314 778.62213 1512.93603 -0.01190 0.00000 0.00000 0.00000 + C 0.88473 1.27663 9.94495 -0.08162 -0.02383 -0.01733 1292.75892 -318.53152 989.41725 -0.00149 0.00000 0.00000 0.00000 + C 2.25924 1.26719 10.03971 0.00799 -0.00616 0.01556 2136.56566 -738.88568 -145.52254 0.01121 0.00000 0.00000 0.00000 + C -0.07900 2.42412 -0.07772 -0.01628 0.06598 0.00954 -1810.19125 -874.79957 1139.65700 0.00998 0.00000 0.00000 0.00000 + C 2.75762 2.52950 0.03066 -0.01679 -0.01982 -0.04040 -1289.59356 -59.51021 639.26321 0.00214 0.00000 0.00000 0.00000 + C 0.62429 3.74346 -0.00400 0.02849 -0.07862 -0.01030 569.13580 985.52172 -607.96286 0.00380 0.00000 0.00000 0.00000 + C 2.04717 3.74102 -0.07213 0.00075 0.02517 0.02955 -1626.19956 -339.25712 -89.36922 -0.01205 0.00000 0.00000 0.00000 + C 0.07508 2.47149 9.80288 0.04427 -0.00012 0.04014 304.27980 102.41286 -299.92356 -0.00837 0.00000 0.00000 0.00000 + C 2.95077 2.50208 10.08043 -0.06569 -0.01540 -0.00206 2191.43431 824.88854 -463.17811 0.02351 0.00000 0.00000 0.00000 + C 0.81024 3.68291 10.06199 -0.02932 0.02273 -0.02909 -332.36742 -581.76599 1423.53884 0.01241 0.00000 0.00000 0.00000 + C 2.20007 3.70549 10.13731 0.03803 0.01672 0.01071 155.93281 1459.53091 397.72378 -0.01146 0.00000 0.00000 0.00000 + C 4.12002 0.02023 -0.10262 0.08435 -0.03318 0.04017 -2552.44738 988.83763 -384.26135 -0.01443 0.00000 0.00000 0.00000 + C 6.98863 -0.09256 0.05269 0.01377 0.03190 0.00061 -2236.97314 -11.44054 299.89625 -0.01761 0.00000 0.00000 0.00000 + C 4.90683 1.18786 -0.13696 -0.09409 0.03296 0.01067 409.04652 -1518.67119 350.44440 0.02121 0.00000 0.00000 0.00000 + C 6.24177 1.15394 -0.11259 0.11066 -0.00857 0.01714 -1821.77340 900.74064 661.05720 0.01310 0.00000 0.00000 0.00000 + C 4.34934 0.02373 10.14746 0.01420 -0.01029 -0.01698 -1158.54533 798.47137 373.00601 0.00248 0.00000 0.00000 0.00000 + C 7.20286 -0.04710 10.04659 -0.02215 0.03230 -0.02318 2168.56924 -350.48777 384.29726 -0.01075 0.00000 0.00000 0.00000 + C 5.05130 1.25463 9.85707 -0.00226 -0.03349 0.04167 -1714.62511 828.29298 -602.77224 -0.02287 0.00000 0.00000 0.00000 + C 6.49042 1.21579 9.86365 -0.00983 -0.01817 0.00991 692.91535 1158.58739 723.54968 0.00758 0.00000 0.00000 0.00000 + C 4.16059 2.47423 -0.02480 0.03340 -0.03178 0.01251 747.32834 751.78082 -1038.25047 0.00059 0.00000 0.00000 0.00000 + C 7.05594 2.35269 -0.05248 -0.06768 0.03926 0.02704 622.50204 233.63870 -1383.88846 -0.01994 0.00000 0.00000 0.00000 + C 4.91829 3.62668 0.18314 -0.07645 0.04960 -0.03968 174.57327 -1397.97978 285.45567 -0.00203 0.00000 0.00000 0.00000 + C 6.28336 3.61790 0.23322 0.06335 -0.02329 -0.04424 -1252.53972 1109.41482 515.51183 0.00344 0.00000 0.00000 0.00000 + C 4.28433 2.44110 10.02186 0.08397 0.02276 -0.00641 864.24332 -2490.75045 1621.53406 0.02700 0.00000 0.00000 0.00000 + C 7.19324 2.43184 9.87276 -0.02305 0.02165 0.00901 749.56896 696.83135 -2052.65337 0.01052 0.00000 0.00000 0.00000 + C 5.01045 3.65787 10.10224 0.00824 0.02723 0.00537 -401.77659 -1159.87997 916.74719 -0.00212 0.00000 0.00000 0.00000 + C 6.41421 3.65567 10.12008 0.05527 -0.00550 -0.03400 -447.42482 849.73841 -630.27264 -0.01211 0.00000 0.00000 0.00000 +32 +time= 26.000 (fs) Energy= -186.41914 (Hartree) Temperature= 1894.417 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.03618 -0.03324 0.02134 -0.10293 0.07363 -0.00623 1536.88304 -1270.06205 -939.64663 -0.00040 0.00000 0.00000 0.00000 + C 2.75869 0.10703 -0.00504 -0.06145 -0.05670 -0.03161 -477.99506 386.93610 555.20141 0.02130 0.00000 0.00000 0.00000 + C 0.57208 1.26800 -0.06979 0.07731 -0.07231 -0.01191 -1683.47552 479.38126 400.86782 0.01074 0.00000 0.00000 0.00000 + C 2.03182 1.28508 -0.17699 -0.01686 0.02797 0.04211 -135.75837 -1312.49789 -2680.81595 -0.01939 0.00000 0.00000 0.00000 + C 0.12900 0.01486 9.92299 0.00416 -0.00521 0.03438 1735.24652 -1329.17106 -2046.11703 -0.00695 0.00000 0.00000 0.00000 + C 2.97682 0.04542 10.25965 -0.06194 -0.01801 -0.03018 2427.63139 764.46228 1466.18949 0.00411 0.00000 0.00000 0.00000 + C 0.89486 1.27227 9.95462 -0.07316 -0.02350 -0.02241 1012.91986 -435.88707 966.58330 -0.01007 0.00000 0.00000 0.00000 + C 2.28204 1.25917 10.03884 -0.00593 0.01399 0.01649 2279.93976 -802.85329 -87.04724 0.00901 0.00000 0.00000 0.00000 + C -0.09872 2.41772 -0.06534 0.00363 0.07667 0.00481 -1971.96877 -639.82255 1238.48748 0.01075 0.00000 0.00000 0.00000 + C 2.74335 2.52804 0.03567 -0.00171 -0.02218 -0.04677 -1426.89489 -146.58514 500.65048 -0.00799 0.00000 0.00000 0.00000 + C 0.63148 3.75048 -0.01083 0.01655 -0.09988 -0.00822 719.13271 702.65547 -682.83013 0.01173 0.00000 0.00000 0.00000 + C 2.03011 3.73853 -0.07182 0.02147 0.02380 0.02984 -1706.35710 -249.92235 31.30845 -0.01000 0.00000 0.00000 0.00000 + C 0.08016 2.47256 9.80142 0.04776 -0.00793 0.04090 507.60504 107.17636 -145.11648 -0.00776 0.00000 0.00000 0.00000 + C 2.97102 2.51009 10.07547 -0.08834 -0.01949 0.00136 2025.18622 801.85299 -495.68149 0.01815 0.00000 0.00000 0.00000 + C 0.80550 3.67776 10.07572 -0.01014 0.02315 -0.03397 -473.72906 -515.18215 1373.08780 0.01698 0.00000 0.00000 0.00000 + C 2.20332 3.72155 10.14195 0.04496 -0.00101 0.01233 325.19724 1605.25242 463.45773 -0.02358 0.00000 0.00000 0.00000 + C 4.09677 0.02922 -0.10496 0.10646 -0.04461 0.04190 -2325.56117 898.80062 -233.67633 -0.01710 0.00000 0.00000 0.00000 + C 6.96570 -0.09133 0.05587 0.03349 0.03609 -0.00034 -2293.21829 123.23613 317.81503 -0.02350 0.00000 0.00000 0.00000 + C 4.90714 1.17329 -0.13282 -0.11191 0.04898 0.00764 31.00904 -1456.73221 413.59862 0.02512 0.00000 0.00000 0.00000 + C 6.22732 1.16304 -0.10491 0.13015 -0.01698 0.01481 -1445.89354 910.55572 767.56314 0.01507 0.00000 0.00000 0.00000 + C 4.33776 0.03168 10.15067 0.04472 -0.02563 -0.01764 -1157.71890 795.77949 320.06237 0.00427 0.00000 0.00000 0.00000 + C 7.22472 -0.04942 10.04965 -0.03832 0.04129 -0.02670 2185.79672 -231.45413 305.65027 -0.01283 0.00000 0.00000 0.00000 + C 5.03318 1.26192 9.85250 0.03147 -0.05621 0.04251 -1812.05740 728.75174 -457.01382 -0.02375 0.00000 0.00000 0.00000 + C 6.49729 1.22720 9.87168 -0.01365 -0.02734 0.00591 686.72787 1140.91819 802.59561 -0.00184 0.00000 0.00000 0.00000 + C 4.16986 2.48078 -0.03518 0.00940 -0.04686 0.01480 927.27194 655.54476 -1038.46001 -0.00216 0.00000 0.00000 0.00000 + C 7.05961 2.35681 -0.06589 -0.09124 0.03973 0.03363 367.42206 412.07969 -1340.17565 -0.02231 0.00000 0.00000 0.00000 + C 4.91688 3.61408 0.18446 -0.08227 0.06439 -0.03874 -140.65598 -1259.29937 131.78963 0.00230 0.00000 0.00000 0.00000 + C 6.27287 3.62857 0.23676 0.06994 -0.03179 -0.04546 -1048.10293 1067.51903 354.30038 0.00586 0.00000 0.00000 0.00000 + C 4.29698 2.41589 10.03863 0.07404 0.05712 -0.00793 1264.58855 -2521.89207 1677.42867 0.04588 0.00000 0.00000 0.00000 + C 7.20015 2.44008 9.85156 -0.02965 0.01897 0.01418 690.23204 824.33590 -2119.69599 0.01506 0.00000 0.00000 0.00000 + C 5.00657 3.64683 10.11210 0.01518 0.03876 0.00448 -387.41171 -1103.84278 986.44127 -0.01709 0.00000 0.00000 0.00000 + C 6.41185 3.66437 10.11202 0.05881 -0.00885 -0.03354 -235.99131 869.96596 -806.80220 -0.00962 0.00000 0.00000 0.00000 +32 +time= 27.000 (fs) Energy= -186.37241 (Hartree) Temperature= 1753.148 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.02450 -0.04337 0.01127 -0.12414 0.09245 -0.00308 1167.84392 -1013.35616 -1006.13086 -0.00185 0.00000 0.00000 0.00000 + C 2.75111 0.10867 -0.00058 -0.06949 -0.06273 -0.03390 -757.88966 164.00996 445.38374 0.02583 0.00000 0.00000 0.00000 + C 0.55779 1.26994 -0.06611 0.08571 -0.08069 -0.01622 -1428.90000 194.48394 367.61577 0.00876 0.00000 0.00000 0.00000 + C 2.02969 1.27258 -0.20317 -0.02736 0.04623 0.05045 -212.77285 -1250.41355 -2617.52812 -0.02140 0.00000 0.00000 0.00000 + C 0.14727 0.00078 9.90311 -0.00641 0.00879 0.04143 1826.88989 -1407.94695 -1988.37111 -0.00013 0.00000 0.00000 0.00000 + C 2.99952 0.05263 10.27367 -0.09418 -0.02282 -0.02979 2269.73890 721.03386 1401.27833 0.02041 0.00000 0.00000 0.00000 + C 0.90233 1.26673 9.96375 -0.06098 -0.02269 -0.02681 747.21499 -553.76078 913.16721 -0.01819 0.00000 0.00000 0.00000 + C 2.30556 1.25139 10.03863 -0.02334 0.03328 0.01675 2352.24414 -778.04832 -21.16995 0.00672 0.00000 0.00000 0.00000 + C -0.11913 2.41428 -0.05222 0.02694 0.07955 0.00028 -2040.83029 -343.37679 1311.63272 0.01096 0.00000 0.00000 0.00000 + C 2.72840 2.52557 0.03891 0.01228 -0.02340 -0.05235 -1495.04321 -246.49292 324.47518 -0.01844 0.00000 0.00000 0.00000 + C 0.63967 3.75359 -0.01830 -0.00221 -0.11271 -0.00557 819.73782 310.89463 -746.75370 0.01900 0.00000 0.00000 0.00000 + C 2.01322 3.73692 -0.07023 0.04450 0.01977 0.02936 -1688.56028 -160.09913 158.59715 -0.00617 0.00000 0.00000 0.00000 + C 0.08746 2.47335 9.80164 0.04713 -0.01554 0.04085 730.95746 78.27757 21.33201 -0.00715 0.00000 0.00000 0.00000 + C 2.98841 2.51763 10.07036 -0.10072 -0.02322 0.00483 1738.61597 753.76333 -511.17587 0.01120 0.00000 0.00000 0.00000 + C 0.80014 3.67337 10.08860 0.01150 0.02217 -0.03748 -536.79180 -439.42720 1288.20221 0.02145 0.00000 0.00000 0.00000 + C 2.20861 3.73824 10.14730 0.04783 -0.01872 0.01345 528.94587 1669.53176 535.27077 -0.03492 0.00000 0.00000 0.00000 + C 4.07701 0.03670 -0.10562 0.12046 -0.05488 0.04293 -1975.30490 748.80803 -66.75858 -0.01834 0.00000 0.00000 0.00000 + C 6.94320 -0.08852 0.05917 0.05121 0.03948 -0.00148 -2249.72314 280.90386 329.89584 -0.02644 0.00000 0.00000 0.00000 + C 4.90273 1.16017 -0.12819 -0.11598 0.06309 0.00488 -440.26266 -1312.11520 463.47930 0.02718 0.00000 0.00000 0.00000 + C 6.21774 1.17182 -0.09629 0.13581 -0.02365 0.01215 -958.01061 877.73623 862.82162 0.01459 0.00000 0.00000 0.00000 + C 4.32758 0.03890 10.15326 0.07670 -0.03988 -0.01835 -1018.32463 721.53415 259.17473 0.00606 0.00000 0.00000 0.00000 + C 7.24589 -0.05009 10.05171 -0.05193 0.04777 -0.02979 2117.31862 -66.96760 205.89069 -0.01486 0.00000 0.00000 0.00000 + C 5.01562 1.26715 9.84953 0.06666 -0.08202 0.04107 -1756.51615 522.47456 -297.06812 -0.02303 0.00000 0.00000 0.00000 + C 6.50387 1.23794 9.88029 -0.01532 -0.03440 0.00146 658.41963 1074.16977 861.77466 -0.01093 0.00000 0.00000 0.00000 + C 4.17993 2.48564 -0.04539 -0.01635 -0.06130 0.01643 1006.57389 485.63339 -1020.35571 -0.00372 0.00000 0.00000 0.00000 + C 7.05959 2.36278 -0.07844 -0.11083 0.03945 0.03912 -2.16425 597.42115 -1255.45397 -0.02249 0.00000 0.00000 0.00000 + C 4.91194 3.60367 0.18420 -0.07927 0.07819 -0.03645 -494.07970 -1041.15156 -26.23504 0.00578 0.00000 0.00000 0.00000 + C 6.26490 3.63836 0.23853 0.06867 -0.03886 -0.04614 -797.52586 978.83863 177.42287 0.00675 0.00000 0.00000 0.00000 + C 4.31329 2.39200 10.05579 0.05263 0.09529 -0.00740 1631.25046 -2388.38550 1715.50127 0.06331 0.00000 0.00000 0.00000 + C 7.20609 2.44948 9.83006 -0.03373 0.01478 0.01939 594.51157 939.61077 -2150.37729 0.01815 0.00000 0.00000 0.00000 + C 5.00317 3.63696 10.12258 0.02449 0.04824 0.00313 -339.84558 -987.30365 1047.40213 -0.03137 0.00000 0.00000 0.00000 + C 6.41187 3.67306 10.10219 0.05979 -0.01104 -0.03253 2.28244 869.71971 -982.93991 -0.00675 0.00000 0.00000 0.00000 +32 +time= 28.000 (fs) Energy= -186.32837 (Hartree) Temperature= 1563.392 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.01763 -0.04998 0.00073 -0.13520 0.10038 -0.00011 686.91543 -660.29599 -1054.91149 -0.00404 0.00000 0.00000 0.00000 + C 2.74034 0.10772 0.00260 -0.07001 -0.06616 -0.03582 -1077.22632 -94.14473 318.45524 0.02858 0.00000 0.00000 0.00000 + C 0.54660 1.26856 -0.06299 0.08646 -0.08022 -0.02021 -1118.97732 -138.13590 312.32827 0.00713 0.00000 0.00000 0.00000 + C 2.02634 1.26158 -0.22815 -0.03534 0.06038 0.05770 -335.44622 -1100.27372 -2498.23898 -0.02254 0.00000 0.00000 0.00000 + C 0.16592 -0.01343 9.88426 -0.01877 0.02368 0.04714 1864.77666 -1420.93518 -1884.71314 0.00640 0.00000 0.00000 0.00000 + C 3.01906 0.05913 10.28692 -0.12239 -0.02700 -0.02834 1954.02226 650.59454 1325.58489 0.03513 0.00000 0.00000 0.00000 + C 0.90750 1.26004 9.97208 -0.04679 -0.02116 -0.03050 517.13838 -668.91710 832.67882 -0.02513 0.00000 0.00000 0.00000 + C 2.32893 1.24473 10.03912 -0.04253 0.05049 0.01651 2337.53329 -665.63119 48.49950 0.00470 0.00000 0.00000 0.00000 + C -0.13912 2.41408 -0.03863 0.05103 0.07474 -0.00412 -1999.93611 -20.81680 1359.29152 0.01015 0.00000 0.00000 0.00000 + C 2.71344 2.52204 0.04007 0.02455 -0.02368 -0.05679 -1496.47198 -353.70096 115.63404 -0.02827 0.00000 0.00000 0.00000 + C 0.64807 3.75207 -0.02626 -0.02843 -0.11447 -0.00251 839.52048 -152.32445 -796.79714 0.02465 0.00000 0.00000 0.00000 + C 1.99761 3.73610 -0.06736 0.06804 0.01380 0.02813 -1561.28329 -82.59116 287.70933 -0.00033 0.00000 0.00000 0.00000 + C 0.09702 2.47350 9.80358 0.04229 -0.02240 0.03987 955.23993 15.68418 193.89526 -0.00682 0.00000 0.00000 0.00000 + C 3.00217 2.52446 10.06527 -0.10233 -0.02653 0.00852 1376.50989 682.80558 -509.09982 0.00335 0.00000 0.00000 0.00000 + C 0.79506 3.66975 10.10037 0.03370 0.01987 -0.03958 -507.47797 -361.72699 1176.13012 0.02572 0.00000 0.00000 0.00000 + C 2.21610 3.75474 10.15341 0.04664 -0.03548 0.01399 748.99200 1650.04986 610.80980 -0.04460 0.00000 0.00000 0.00000 + C 4.06163 0.04215 -0.10451 0.12412 -0.06430 0.04359 -1538.57067 544.47220 111.43490 -0.01845 0.00000 0.00000 0.00000 + C 6.92206 -0.08395 0.06252 0.06731 0.04189 -0.00266 -2114.14197 456.99223 335.29512 -0.02602 0.00000 0.00000 0.00000 + C 4.89329 1.14924 -0.12318 -0.10484 0.07549 0.00269 -943.92741 -1093.20218 500.39881 0.02750 0.00000 0.00000 0.00000 + C 6.21353 1.17992 -0.08684 0.12595 -0.02870 0.00919 -420.54786 809.38220 944.49776 0.01212 0.00000 0.00000 0.00000 + C 4.32026 0.04469 10.15517 0.10563 -0.05261 -0.01886 -731.73165 579.32329 191.07318 0.00789 0.00000 0.00000 0.00000 + C 7.26563 -0.04877 10.05258 -0.06262 0.05150 -0.03244 1973.95220 131.67481 87.77496 -0.01677 0.00000 0.00000 0.00000 + C 5.00023 1.26910 9.84818 0.10041 -0.10741 0.03751 -1538.38781 195.90960 -134.87501 -0.02033 0.00000 0.00000 0.00000 + C 6.51005 1.24762 9.88928 -0.01491 -0.03930 -0.00338 617.30789 967.57301 898.44879 -0.01907 0.00000 0.00000 0.00000 + C 4.18966 2.48809 -0.05526 -0.04153 -0.07398 0.01745 973.50380 244.91160 -987.53798 -0.00377 0.00000 0.00000 0.00000 + C 7.05491 2.37063 -0.08979 -0.12323 0.03860 0.04351 -468.59865 784.65613 -1135.50002 -0.02086 0.00000 0.00000 0.00000 + C 4.90349 3.59618 0.18239 -0.06859 0.09067 -0.03332 -845.20277 -749.11621 -180.63415 0.00778 0.00000 0.00000 0.00000 + C 6.25953 3.64686 0.23843 0.05972 -0.04447 -0.04647 -536.87464 850.08945 -10.49224 0.00639 0.00000 0.00000 0.00000 + C 4.33240 2.37128 10.07324 0.02260 0.13374 -0.00520 1910.63707 -2072.22900 1745.20998 0.07749 0.00000 0.00000 0.00000 + C 7.21083 2.45983 9.80861 -0.03478 0.00924 0.02453 473.68842 1035.15497 -2145.21003 0.01946 0.00000 0.00000 0.00000 + C 5.00068 3.62876 10.13355 0.03515 0.05555 0.00128 -248.88968 -819.36520 1097.66348 -0.04367 0.00000 0.00000 0.00000 + C 6.41441 3.68161 10.09064 0.05870 -0.01212 -0.03087 253.95463 854.13313 -1154.80378 -0.00377 0.00000 0.00000 0.00000 +32 +time= 29.000 (fs) Energy= -186.29520 (Hartree) Temperature= 1390.875 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.01623 -0.05257 -0.01015 -0.13646 0.09588 0.00266 140.20101 -258.90586 -1087.18817 -0.00703 0.00000 0.00000 0.00000 + C 2.72631 0.10398 0.00438 -0.06241 -0.06629 -0.03767 -1403.46136 -374.62366 177.64832 0.02924 0.00000 0.00000 0.00000 + C 0.53870 1.26377 -0.06062 0.08028 -0.07113 -0.02352 -789.83035 -478.94912 236.85596 0.00678 0.00000 0.00000 0.00000 + C 2.02140 1.25278 -0.25147 -0.04029 0.06898 0.06397 -493.84666 -879.99550 -2331.36561 -0.02287 0.00000 0.00000 0.00000 + C 0.18434 -0.02707 9.86683 -0.03181 0.03837 0.05152 1842.15960 -1364.31486 -1743.67011 0.01214 0.00000 0.00000 0.00000 + C 3.03405 0.06470 10.29939 -0.14062 -0.03038 -0.02653 1499.19506 556.86862 1246.50463 0.04662 0.00000 0.00000 0.00000 + C 0.91087 1.25226 9.97937 -0.03221 -0.01866 -0.03342 336.32340 -777.87423 729.67500 -0.03037 0.00000 0.00000 0.00000 + C 2.35123 1.23999 10.04031 -0.06175 0.06441 0.01593 2229.42099 -473.78758 119.19294 0.00336 0.00000 0.00000 0.00000 + C -0.15758 2.41700 -0.02480 0.07195 0.06373 -0.00863 -1845.97818 292.21604 1382.88102 0.00795 0.00000 0.00000 0.00000 + C 2.69905 2.51740 0.03887 0.03499 -0.02324 -0.05990 -1438.49828 -463.73812 -119.25598 -0.03656 0.00000 0.00000 0.00000 + C 0.65552 3.74569 -0.03458 -0.05996 -0.10507 0.00069 745.49548 -637.30937 -831.35336 0.02791 0.00000 0.00000 0.00000 + C 1.98438 3.73583 -0.06321 0.08908 0.00684 0.02631 -1322.71734 -27.17722 414.35145 0.00726 0.00000 0.00000 0.00000 + C 0.10863 2.47272 9.80725 0.03373 -0.02794 0.03792 1161.48041 -77.83597 366.98581 -0.00684 0.00000 0.00000 0.00000 + C 3.01206 2.53038 10.06038 -0.09486 -0.02912 0.01265 988.47872 592.01129 -488.71384 -0.00431 0.00000 0.00000 0.00000 + C 0.79125 3.66686 10.11082 0.05462 0.01643 -0.04039 -381.30963 -289.22711 1045.36207 0.02959 0.00000 0.00000 0.00000 + C 2.22577 3.77025 10.16029 0.04191 -0.05054 0.01397 967.25971 1550.79927 687.87141 -0.05175 0.00000 0.00000 0.00000 + C 4.05099 0.04506 -0.10153 0.11694 -0.07291 0.04404 -1064.00064 291.02620 297.67272 -0.01793 0.00000 0.00000 0.00000 + C 6.90311 -0.07749 0.06586 0.08185 0.04273 -0.00382 -1895.31566 646.53990 334.16765 -0.02271 0.00000 0.00000 0.00000 + C 4.87917 1.14114 -0.11792 -0.08095 0.08597 0.00127 -1412.32547 -809.29898 526.67746 0.02664 0.00000 0.00000 0.00000 + C 6.21448 1.18705 -0.07673 0.10271 -0.03203 0.00599 95.38181 713.29281 1011.42991 0.00853 0.00000 0.00000 0.00000 + C 4.31716 0.04845 10.15634 0.12550 -0.06368 -0.01848 -310.45315 375.96076 117.63867 0.00987 0.00000 0.00000 0.00000 + C 7.28333 -0.04525 10.05213 -0.07017 0.05257 -0.03472 1770.55615 351.77219 -45.78875 -0.01841 0.00000 0.00000 0.00000 + C 4.98860 1.26661 9.84836 0.12860 -0.12594 0.03304 -1163.28107 -248.98414 18.42418 -0.01635 0.00000 0.00000 0.00000 + C 6.51578 1.25594 9.89839 -0.01292 -0.04227 -0.00852 573.32120 831.77248 911.24355 -0.02545 0.00000 0.00000 0.00000 + C 4.19795 2.48751 -0.06470 -0.06394 -0.08291 0.01825 828.50725 -58.21221 -944.10725 -0.00242 0.00000 0.00000 0.00000 + C 7.04491 2.38033 -0.09967 -0.12528 0.03719 0.04701 -999.87436 970.27447 -987.12529 -0.01809 0.00000 0.00000 0.00000 + C 4.89190 3.59227 0.17913 -0.05303 0.10046 -0.03002 -1158.51090 -391.13418 -325.94743 0.00790 0.00000 0.00000 0.00000 + C 6.25651 3.65375 0.23637 0.04458 -0.04815 -0.04657 -302.41417 689.03671 -205.90704 0.00541 0.00000 0.00000 0.00000 + C 4.35303 2.35555 10.09100 -0.00963 0.16563 -0.00282 2062.98475 -1573.32889 1775.88366 0.08672 0.00000 0.00000 0.00000 + C 7.21425 2.47088 9.78754 -0.03267 0.00262 0.02959 341.97191 1105.07452 -2106.87855 0.01879 0.00000 0.00000 0.00000 + C 4.99960 3.62265 10.14491 0.04611 0.06074 -0.00109 -108.85365 -610.91994 1136.02945 -0.05262 0.00000 0.00000 0.00000 + C 6.41949 3.68990 10.07745 0.05608 -0.01219 -0.02847 507.93339 828.97167 -1319.19449 -0.00099 0.00000 0.00000 0.00000 +32 +time= 30.000 (fs) Energy= -186.27884 (Hartree) Temperature= 1293.757 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.02050 -0.05121 -0.02119 -0.12985 0.08052 0.00523 -427.74062 135.88947 -1104.68482 -0.01043 0.00000 0.00000 0.00000 + C 2.70929 0.09736 0.00462 -0.04752 -0.06246 -0.03958 -1701.83241 -662.17854 24.50630 0.02793 0.00000 0.00000 0.00000 + C 0.53396 1.25588 -0.05917 0.06895 -0.05511 -0.02595 -474.31665 -789.51384 144.51198 0.00815 0.00000 0.00000 0.00000 + C 2.01464 1.24663 -0.27271 -0.04197 0.07129 0.06950 -675.61068 -614.21530 -2124.74827 -0.02264 0.00000 0.00000 0.00000 + C 0.20191 -0.03947 9.85109 -0.04434 0.05156 0.05477 1757.37478 -1239.49625 -1573.77422 0.01665 0.00000 0.00000 0.00000 + C 3.04355 0.06914 10.31107 -0.14372 -0.03259 -0.02533 949.60263 444.23784 1168.12385 0.05346 0.00000 0.00000 0.00000 + C 0.91297 1.24350 9.98546 -0.01843 -0.01494 -0.03546 210.26697 -876.50770 608.83881 -0.03369 0.00000 0.00000 0.00000 + C 2.37152 1.23783 10.04220 -0.07941 0.07382 0.01516 2029.40657 -216.43844 189.02534 0.00314 0.00000 0.00000 0.00000 + C -0.17352 2.42267 -0.01097 0.08607 0.04893 -0.01366 -1593.16015 566.87056 1383.07805 0.00410 0.00000 0.00000 0.00000 + C 2.68576 2.51166 0.03514 0.04381 -0.02234 -0.06145 -1329.75009 -573.31496 -373.31950 -0.04245 0.00000 0.00000 0.00000 + C 0.66066 3.73475 -0.04308 -0.09163 -0.08700 0.00373 513.91922 -1094.21958 -850.36231 0.02856 0.00000 0.00000 0.00000 + C 1.97454 3.73583 -0.05786 0.10335 -0.00052 0.02398 -984.37087 0.73243 535.43848 0.01581 0.00000 0.00000 0.00000 + C 0.12197 2.47076 9.81260 0.02251 -0.03174 0.03503 1333.33868 -196.92775 535.44383 -0.00727 0.00000 0.00000 0.00000 + C 3.01823 2.53524 10.05590 -0.08086 -0.03035 0.01724 617.13646 485.57255 -448.62706 -0.01057 0.00000 0.00000 0.00000 + C 0.78962 3.66458 10.11986 0.07243 0.01233 -0.04025 -162.54374 -228.02079 903.64341 0.03280 0.00000 0.00000 0.00000 + C 2.23745 3.78405 10.16793 0.03409 -0.06341 0.01332 1168.28245 1379.85900 764.46738 -0.05562 0.00000 0.00000 0.00000 + C 4.04497 0.04499 -0.09663 0.10051 -0.08025 0.04413 -602.12157 -6.74415 489.93816 -0.01716 0.00000 0.00000 0.00000 + C 6.88708 -0.06906 0.06913 0.09454 0.04089 -0.00482 -1602.29172 842.50960 326.91585 -0.01767 0.00000 0.00000 0.00000 + C 4.86129 1.13644 -0.11246 -0.04954 0.09348 0.00060 -1788.57522 -470.49172 545.82959 0.02533 0.00000 0.00000 0.00000 + C 6.21977 1.19303 -0.06610 0.07076 -0.03310 0.00272 528.13082 597.89272 1063.10372 0.00497 0.00000 0.00000 0.00000 + C 4.31923 0.04964 10.15678 0.13104 -0.07297 -0.01629 207.07730 119.09446 43.29953 0.01228 0.00000 0.00000 0.00000 + C 7.29857 -0.03944 10.05020 -0.07458 0.05108 -0.03662 1523.20711 581.22464 -192.48365 -0.01957 0.00000 0.00000 0.00000 + C 4.98205 1.25878 9.84994 0.14697 -0.12951 0.02962 -655.17724 -783.09338 157.25964 -0.01250 0.00000 0.00000 0.00000 + C 6.52112 1.26270 9.90739 -0.01003 -0.04358 -0.01379 534.28278 676.57130 899.50335 -0.02935 0.00000 0.00000 0.00000 + C 4.20377 2.48344 -0.07363 -0.08183 -0.08565 0.01941 582.46604 -407.06039 -892.51285 -0.00023 0.00000 0.00000 0.00000 + C 7.02940 2.39185 -0.10783 -0.11517 0.03488 0.04985 -1550.97561 1151.55505 -816.18838 -0.01491 0.00000 0.00000 0.00000 + C 4.87779 3.59246 0.17453 -0.03609 0.10530 -0.02729 -1411.11159 19.40188 -460.30679 0.00605 0.00000 0.00000 0.00000 + C 6.25527 3.65881 0.23231 0.02557 -0.04877 -0.04638 -123.61618 505.46746 -406.42341 0.00460 0.00000 0.00000 0.00000 + C 4.37380 2.34634 10.10911 -0.03684 0.18230 -0.00241 2076.91220 -920.90274 1810.74495 0.08952 0.00000 0.00000 0.00000 + C 7.21639 2.48233 9.76715 -0.02762 -0.00469 0.03446 214.12481 1145.10441 -2038.39279 0.01629 0.00000 0.00000 0.00000 + C 5.00041 3.61893 10.15653 0.05630 0.06413 -0.00397 81.43776 -372.54839 1161.32537 -0.05696 0.00000 0.00000 0.00000 + C 6.42706 3.69789 10.06271 0.05246 -0.01148 -0.02532 756.22776 799.69054 -1473.17354 0.00137 0.00000 0.00000 0.00000 +32 +time= 31.000 (fs) Energy= -186.28117 (Hartree) Temperature= 1307.884 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.03031 -0.04645 -0.03228 -0.11805 0.05789 0.00771 -980.88075 475.88388 -1108.69870 -0.01352 0.00000 0.00000 0.00000 + C 2.68988 0.08797 0.00322 -0.02725 -0.05436 -0.04135 -1940.42677 -938.95755 -140.50344 0.02518 0.00000 0.00000 0.00000 + C 0.53199 1.24549 -0.05878 0.05446 -0.03454 -0.02736 -196.98729 -1038.51953 39.32959 0.01108 0.00000 0.00000 0.00000 + C 2.00597 1.24333 -0.29155 -0.04052 0.06727 0.07415 -866.98419 -330.40052 -1883.79557 -0.02218 0.00000 0.00000 0.00000 + C 0.21804 -0.05000 9.83727 -0.05518 0.06201 0.05708 1613.02563 -1052.82826 -1381.51429 0.01961 0.00000 0.00000 0.00000 + C 3.04725 0.07233 10.32196 -0.12993 -0.03301 -0.02554 370.65603 318.32259 1089.46797 0.05497 0.00000 0.00000 0.00000 + C 0.91435 1.23390 9.99021 -0.00622 -0.00981 -0.03662 138.10846 -959.51711 474.74803 -0.03502 0.00000 0.00000 0.00000 + C 2.38897 1.23870 10.04477 -0.09421 0.07772 0.01448 1744.74752 87.26547 256.84218 0.00422 0.00000 0.00000 0.00000 + C -0.18622 2.43051 0.00261 0.09129 0.03257 -0.01940 -1270.41972 784.78639 1358.30659 -0.00130 0.00000 0.00000 0.00000 + C 2.67398 2.50486 0.02875 0.05111 -0.02085 -0.06136 -1177.59325 -680.17396 -639.13607 -0.04530 0.00000 0.00000 0.00000 + C 0.66209 3.71992 -0.05163 -0.11650 -0.06384 0.00652 142.68619 -1483.74393 -854.69683 0.02683 0.00000 0.00000 0.00000 + C 1.96879 3.73582 -0.05138 0.10657 -0.00831 0.02112 -575.07727 -1.44046 648.24298 0.02402 0.00000 0.00000 0.00000 + C 0.13655 2.46741 9.81955 0.00986 -0.03324 0.03133 1458.72438 -334.30597 694.46392 -0.00810 0.00000 0.00000 0.00000 + C 3.02116 2.53894 10.05203 -0.06282 -0.02957 0.02212 293.36042 369.98737 -387.03202 -0.01456 0.00000 0.00000 0.00000 + C 0.79099 3.66276 10.12742 0.08567 0.00818 -0.03962 136.63660 -181.77706 756.39652 0.03500 0.00000 0.00000 0.00000 + C 2.25083 3.79552 10.17631 0.02367 -0.07383 0.01200 1338.24692 1146.90740 838.04854 -0.05567 0.00000 0.00000 0.00000 + C 4.04301 0.04157 -0.08977 0.07797 -0.08503 0.04339 -195.76528 -342.57206 685.96059 -0.01633 0.00000 0.00000 0.00000 + C 6.87464 -0.05873 0.07228 0.10488 0.03525 -0.00559 -1244.33796 1033.24150 314.37704 -0.01229 0.00000 0.00000 0.00000 + C 4.84091 1.13553 -0.10685 -0.01623 0.09610 0.00063 -2037.64286 -90.47087 561.08711 0.02416 0.00000 0.00000 0.00000 + C 6.22813 1.19776 -0.05510 0.03520 -0.03113 -0.00052 836.49764 473.44002 1099.35974 0.00237 0.00000 0.00000 0.00000 + C 4.32683 0.04781 10.15654 0.12005 -0.08017 -0.01173 760.05649 -183.36898 -23.84103 0.01535 0.00000 0.00000 0.00000 + C 7.31104 -0.03136 10.04670 -0.07590 0.04727 -0.03812 1246.88159 808.47339 -350.18638 -0.02010 0.00000 0.00000 0.00000 + C 4.98149 1.24535 9.85279 0.15343 -0.11287 0.02913 -55.73070 -1343.14670 284.83569 -0.00995 0.00000 0.00000 0.00000 + C 6.52617 1.26780 9.91601 -0.00689 -0.04349 -0.01903 504.81996 510.09278 862.84229 -0.03045 0.00000 0.00000 0.00000 + C 4.20631 2.47569 -0.08195 -0.09415 -0.07986 0.02134 253.80892 -774.86946 -832.24279 0.00214 0.00000 0.00000 0.00000 + C 7.00871 2.40509 -0.11410 -0.09316 0.03094 0.05218 -2069.02700 1324.38392 -626.79271 -0.01183 0.00000 0.00000 0.00000 + C 4.86184 3.59707 0.16868 -0.02059 0.10295 -0.02559 -1595.10067 460.29907 -585.26891 0.00244 0.00000 0.00000 0.00000 + C 6.25507 3.66194 0.22621 0.00492 -0.04492 -0.04576 -19.54872 313.27397 -609.96336 0.00452 0.00000 0.00000 0.00000 + C 4.39351 2.34454 10.12754 -0.05456 0.17766 -0.00575 1971.44053 -179.90788 1843.01309 0.08531 0.00000 0.00000 0.00000 + C 7.21742 2.49385 9.74773 -0.02021 -0.01242 0.03921 103.59091 1152.27007 -1941.96095 0.01230 0.00000 0.00000 0.00000 + C 5.00360 3.61780 10.16825 0.06507 0.06572 -0.00729 318.85133 -113.01388 1171.88243 -0.05611 0.00000 0.00000 0.00000 + C 6.43699 3.70560 10.04658 0.04817 -0.01013 -0.02141 993.38288 770.38635 -1613.57124 0.00318 0.00000 0.00000 0.00000 +32 +time= 32.000 (fs) Energy= -186.29883 (Hartree) Temperature= 1433.362 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.04525 -0.03917 -0.04327 -0.10350 0.03220 0.01005 -1493.90843 727.32884 -1099.14113 -0.01570 0.00000 0.00000 0.00000 + C 2.66895 0.07612 0.00006 -0.00399 -0.04196 -0.04254 -2093.76301 -1185.15019 -316.11224 0.02164 0.00000 0.00000 0.00000 + C 0.53225 1.23345 -0.05952 0.03857 -0.01189 -0.02767 26.46444 -1203.95924 -74.17292 0.01500 0.00000 0.00000 0.00000 + C 1.99544 1.24277 -0.30768 -0.03628 0.05747 0.07764 -1053.89871 -56.19809 -1612.50897 -0.02173 0.00000 0.00000 0.00000 + C 0.23220 -0.05815 9.82556 -0.06342 0.06840 0.05866 1415.41543 -815.28688 -1171.29392 0.02088 0.00000 0.00000 0.00000 + C 3.04561 0.07420 10.33201 -0.10202 -0.03110 -0.02739 -164.44400 186.90255 1004.93325 0.05145 0.00000 0.00000 0.00000 + C 0.91550 1.22370 9.99352 0.00402 -0.00331 -0.03687 114.95619 -1020.05732 331.44048 -0.03430 0.00000 0.00000 0.00000 + C 2.40284 1.24284 10.04799 -0.10516 0.07528 0.01406 1386.83083 413.64836 322.50652 0.00630 0.00000 0.00000 0.00000 + C -0.19537 2.43988 0.01566 0.08761 0.01623 -0.02571 -915.01309 936.80794 1304.92310 -0.00770 0.00000 0.00000 0.00000 + C 2.66410 2.49705 0.01966 0.05671 -0.01872 -0.05961 -988.12329 -781.12410 -908.50337 -0.04480 0.00000 0.00000 0.00000 + C 0.65868 3.70211 -0.06008 -0.12889 -0.03870 0.00915 -340.99207 -1780.63950 -844.91740 0.02336 0.00000 0.00000 0.00000 + C 1.96737 3.73546 -0.04388 0.09590 -0.01709 0.01749 -141.68125 -36.19871 749.59685 0.03046 0.00000 0.00000 0.00000 + C 0.15185 2.46261 9.82794 -0.00292 -0.03210 0.02696 1529.63504 -479.98090 839.42161 -0.00928 0.00000 0.00000 0.00000 + C 3.02153 2.54148 10.04900 -0.04253 -0.02662 0.02712 36.97871 254.01252 -302.56066 -0.01607 0.00000 0.00000 0.00000 + C 0.79596 3.66125 10.13348 0.09335 0.00463 -0.03887 497.24821 -151.33130 606.27602 0.03570 0.00000 0.00000 0.00000 + C 2.26548 3.80414 10.18537 0.01121 -0.08163 0.01005 1464.37695 861.91084 905.20625 -0.05178 0.00000 0.00000 0.00000 + C 4.04427 0.03452 -0.08096 0.05309 -0.08528 0.04139 125.90207 -704.71961 881.10763 -0.01546 0.00000 0.00000 0.00000 + C 6.86632 -0.04672 0.07525 0.11217 0.02518 -0.00615 -831.65211 1201.51036 297.37674 -0.00764 0.00000 0.00000 0.00000 + C 4.81944 1.13863 -0.10110 0.01452 0.09152 0.00120 -2146.94036 309.02804 575.11874 0.02317 0.00000 0.00000 0.00000 + C 6.23814 1.20129 -0.04391 0.00020 -0.02552 -0.00365 1000.56564 353.03329 1119.53130 0.00128 0.00000 0.00000 0.00000 + C 4.33960 0.04259 10.15580 0.09492 -0.08443 -0.00491 1276.96615 -521.96692 -73.36448 0.01917 0.00000 0.00000 0.00000 + C 7.32059 -0.02113 10.04153 -0.07419 0.04128 -0.03917 955.28429 1022.34569 -516.57733 -0.01981 0.00000 0.00000 0.00000 + C 4.98733 1.22693 9.85691 0.14931 -0.07742 0.03190 583.94591 -1841.95467 412.26992 -0.00915 0.00000 0.00000 0.00000 + C 6.53103 1.27119 9.92402 -0.00402 -0.04213 -0.02402 486.35058 338.83037 800.89966 -0.02892 0.00000 0.00000 0.00000 + C 4.20497 2.46445 -0.08955 -0.10092 -0.06457 0.02406 -134.22949 -1124.22940 -760.12432 0.00413 0.00000 0.00000 0.00000 + C 6.98371 2.41990 -0.11831 -0.06195 0.02442 0.05388 -2500.27534 1480.56516 -421.68716 -0.00897 0.00000 0.00000 0.00000 + C 4.84471 3.60606 0.16164 -0.00784 0.09221 -0.02492 -1713.59506 899.64232 -704.11459 -0.00241 0.00000 0.00000 0.00000 + C 6.25508 3.66326 0.21807 -0.01555 -0.03544 -0.04434 0.62356 132.03769 -813.57393 0.00538 0.00000 0.00000 0.00000 + C 4.41135 2.35012 10.14610 -0.06283 0.15229 -0.01314 1783.74291 558.44109 1856.51288 0.07466 0.00000 0.00000 0.00000 + C 7.21764 2.50509 9.72956 -0.01107 -0.02022 0.04389 21.30262 1123.83766 -1817.80375 0.00722 0.00000 0.00000 0.00000 + C 5.00957 3.61939 10.17990 0.07214 0.06538 -0.01102 597.12649 159.17162 1165.27163 -0.05048 0.00000 0.00000 0.00000 + C 6.44914 3.71303 10.02922 0.04327 -0.00829 -0.01694 1214.80019 743.74249 -1735.93639 0.00443 0.00000 0.00000 0.00000 +32 +time= 33.000 (fs) Energy= -186.32429 (Hartree) Temperature= 1631.287 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.06475 -0.03044 -0.05402 -0.08763 0.00708 0.01220 -1949.50739 873.30910 -1075.16097 -0.01680 0.00000 0.00000 0.00000 + C 2.64750 0.06232 -0.00493 0.02003 -0.02589 -0.04281 -2144.35185 -1379.26544 -498.62800 0.01792 0.00000 0.00000 0.00000 + C 0.53413 1.22072 -0.06143 0.02242 0.01045 -0.02689 187.65895 -1273.03561 -190.79361 0.01902 0.00000 0.00000 0.00000 + C 1.98321 1.24459 -0.32083 -0.02976 0.04312 0.07961 -1222.21177 182.42736 -1315.14195 -0.02131 0.00000 0.00000 0.00000 + C 0.24394 -0.06358 9.81610 -0.06847 0.06997 0.05977 1174.02757 -543.40932 -945.85848 0.02037 0.00000 0.00000 0.00000 + C 3.03969 0.07480 10.34108 -0.06613 -0.02650 -0.03043 -592.31416 60.31013 907.01393 0.04392 0.00000 0.00000 0.00000 + C 0.91683 1.21320 9.99535 0.01210 0.00440 -0.03619 133.57227 -1050.40495 183.05447 -0.03152 0.00000 0.00000 0.00000 + C 2.41255 1.25018 10.05185 -0.11160 0.06616 0.01401 971.03379 734.09873 386.26240 0.00871 0.00000 0.00000 0.00000 + C -0.20102 2.45008 0.02785 0.07680 0.00061 -0.03214 -564.66567 1019.62740 1218.84466 -0.01424 0.00000 0.00000 0.00000 + C 2.65642 2.48833 0.00795 0.06034 -0.01569 -0.05626 -767.75912 -871.83364 -1171.76273 -0.04122 0.00000 0.00000 0.00000 + C 0.64984 3.68240 -0.06828 -0.12649 -0.01337 0.01183 -883.72984 -1970.83166 -820.53543 0.01889 0.00000 0.00000 0.00000 + C 1.96993 3.73438 -0.03553 0.07206 -0.02752 0.01286 255.73334 -108.03930 834.57532 0.03422 0.00000 0.00000 0.00000 + C 0.16727 2.45640 9.83759 -0.01474 -0.02808 0.02207 1542.28492 -621.54946 965.31825 -0.01069 0.00000 0.00000 0.00000 + C 3.02014 2.54295 10.04706 -0.02145 -0.02165 0.03195 -139.68144 147.14799 -194.48573 -0.01536 0.00000 0.00000 0.00000 + C 0.80491 3.65990 10.13802 0.09492 0.00207 -0.03843 894.42451 -134.49395 454.00984 0.03456 0.00000 0.00000 0.00000 + C 2.28083 3.80949 10.19498 -0.00257 -0.08661 0.00752 1534.86927 535.65026 961.71612 -0.04437 0.00000 0.00000 0.00000 + C 4.04776 0.02380 -0.07028 0.02894 -0.07872 0.03763 349.25943 -1071.59864 1067.84323 -0.01455 0.00000 0.00000 0.00000 + C 6.86255 -0.03346 0.07801 0.11567 0.01116 -0.00664 -377.58211 1325.92416 276.47389 -0.00420 0.00000 0.00000 0.00000 + C 4.79823 1.14558 -0.09520 0.04027 0.07788 0.00228 -2121.23072 695.48596 589.36683 0.02206 0.00000 0.00000 0.00000 + C 6.24831 1.20382 -0.03268 -0.03153 -0.01608 -0.00658 1017.63630 252.36905 1122.39179 0.00146 0.00000 0.00000 0.00000 + C 4.35653 0.03377 10.15485 0.06149 -0.08442 0.00321 1693.33573 -882.35708 -95.08278 0.02354 0.00000 0.00000 0.00000 + C 7.32720 -0.00902 10.03465 -0.06946 0.03334 -0.03969 661.57983 1210.98588 -688.30549 -0.01855 0.00000 0.00000 0.00000 + C 4.99949 1.20499 9.86243 0.13802 -0.03103 0.03670 1215.75302 -2194.54205 551.85591 -0.00984 0.00000 0.00000 0.00000 + C 6.53581 1.27288 9.93116 -0.00159 -0.03936 -0.02858 477.50051 168.73525 713.69435 -0.02526 0.00000 0.00000 0.00000 + C 4.19940 2.45033 -0.09628 -0.10322 -0.04054 0.02712 -557.03615 -1411.60446 -672.23868 0.00549 0.00000 0.00000 0.00000 + C 6.95572 2.43596 -0.12035 -0.02578 0.01415 0.05465 -2799.02102 1606.34638 -204.03437 -0.00618 0.00000 0.00000 0.00000 + C 4.82697 3.61905 0.15344 0.00241 0.07338 -0.02484 -1774.06761 1298.57882 -819.47147 -0.00777 0.00000 0.00000 0.00000 + C 6.25444 3.66312 0.20795 -0.03455 -0.01998 -0.04177 -64.17548 -13.56437 -1011.65224 0.00722 0.00000 0.00000 0.00000 + C 4.42686 2.36215 10.16442 -0.06456 0.11313 -0.02296 1550.79519 1202.23307 1831.75951 0.05922 0.00000 0.00000 0.00000 + C 7.21739 2.51567 9.71291 -0.00095 -0.02785 0.04832 -24.49915 1057.78500 -1664.42922 0.00136 0.00000 0.00000 0.00000 + C 5.01864 3.62373 10.19128 0.07733 0.06256 -0.01501 907.50274 434.27070 1138.15560 -0.04125 0.00000 0.00000 0.00000 + C 6.46329 3.72025 10.01087 0.03775 -0.00614 -0.01199 1414.86610 721.24470 -1834.75498 0.00516 0.00000 0.00000 0.00000 +32 +time= 34.000 (fs) Energy= -186.34910 (Hartree) Temperature= 1838.217 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.08808 -0.02132 -0.06438 -0.07069 -0.01464 0.01409 -2333.76801 911.70813 -1035.57738 -0.01713 0.00000 0.00000 0.00000 + C 2.62667 0.04731 -0.01175 0.04278 -0.00744 -0.04190 -2083.18852 -1501.07145 -681.74286 0.01448 0.00000 0.00000 0.00000 + C 0.53696 1.20830 -0.06448 0.00643 0.03021 -0.02501 282.74585 -1242.70249 -304.58761 0.02208 0.00000 0.00000 0.00000 + C 1.96963 1.24823 -0.33081 -0.02142 0.02575 0.07980 -1358.49360 363.48767 -997.90282 -0.02080 0.00000 0.00000 0.00000 + C 0.25295 -0.06617 9.80903 -0.07014 0.06652 0.06056 901.55321 -258.22394 -707.26935 0.01819 0.00000 0.00000 0.00000 + C 3.03095 0.07431 10.34898 -0.02888 -0.01945 -0.03401 -873.22917 -49.19466 789.80366 0.03363 0.00000 0.00000 0.00000 + C 0.91869 1.20277 9.99570 0.01793 0.01304 -0.03466 185.21265 -1042.91503 34.46470 -0.02672 0.00000 0.00000 0.00000 + C 2.41772 1.26034 10.05634 -0.11315 0.05068 0.01433 517.24853 1016.60213 448.39675 0.01075 0.00000 0.00000 0.00000 + C -0.20353 2.46040 0.03883 0.06098 -0.01435 -0.03795 -251.30534 1032.64211 1097.74978 -0.01959 0.00000 0.00000 0.00000 + C 2.65117 2.47887 -0.00623 0.06145 -0.01172 -0.05143 -524.92697 -946.03247 -1417.71135 -0.03552 0.00000 0.00000 0.00000 + C 0.63566 3.66193 -0.07608 -0.11111 0.01146 0.01455 -1418.52178 -2046.69438 -779.88624 0.01433 0.00000 0.00000 0.00000 + C 1.97551 3.73214 -0.02657 0.03920 -0.03958 0.00719 557.84603 -223.53549 896.53957 0.03531 0.00000 0.00000 0.00000 + C 0.18224 2.44895 9.84826 -0.02473 -0.02131 0.01685 1496.88005 -744.64736 1066.89069 -0.01220 0.00000 0.00000 0.00000 + C 3.01783 2.54353 10.04642 -0.00076 -0.01517 0.03630 -230.25139 58.68289 -63.78696 -0.01299 0.00000 0.00000 0.00000 + C 0.81789 3.65863 10.14101 0.09022 0.00067 -0.03848 1298.08412 -127.28825 298.92169 0.03145 0.00000 0.00000 0.00000 + C 2.29623 3.81131 10.20501 -0.01658 -0.08844 0.00463 1539.96960 181.22080 1002.80746 -0.03427 0.00000 0.00000 0.00000 + C 4.05249 0.00970 -0.05793 0.00719 -0.06379 0.03188 473.11224 -1409.77173 1235.15364 -0.01361 0.00000 0.00000 0.00000 + C 6.86354 -0.01960 0.08053 0.11442 -0.00526 -0.00717 99.24163 1385.94418 251.67727 -0.00182 0.00000 0.00000 0.00000 + C 4.77847 1.15584 -0.08915 0.06043 0.05498 0.00387 -1975.70457 1026.32032 604.83381 0.02056 0.00000 0.00000 0.00000 + C 6.25728 1.20570 -0.02162 -0.05840 -0.00355 -0.00921 897.05256 188.12330 1106.54642 0.00199 0.00000 0.00000 0.00000 + C 4.37620 0.02134 10.15403 0.02636 -0.07824 0.01121 1966.28748 -1242.28757 -82.78397 0.02796 0.00000 0.00000 0.00000 + C 7.33100 0.00460 10.02605 -0.06182 0.02357 -0.03964 379.73016 1362.00971 -860.41017 -0.01635 0.00000 0.00000 0.00000 + C 5.01751 1.18153 9.86953 0.12232 0.01619 0.04168 1801.85306 -2346.09227 709.97172 -0.01136 0.00000 0.00000 0.00000 + C 6.54057 1.27295 9.93718 0.00033 -0.03498 -0.03254 475.79844 6.87848 602.20927 -0.02006 0.00000 0.00000 0.00000 + C 4.18948 2.43438 -0.10194 -0.10233 -0.01039 0.02974 -991.75895 -1594.61577 -566.50054 0.00630 0.00000 0.00000 0.00000 + C 6.92637 2.45278 -0.12014 0.01091 -0.00044 0.05408 -2934.99880 1681.68404 20.90297 -0.00343 0.00000 0.00000 0.00000 + C 4.80914 3.63522 0.14413 0.01143 0.04804 -0.02458 -1782.33086 1616.91637 -931.18624 -0.01265 0.00000 0.00000 0.00000 + C 6.25236 3.66216 0.19600 -0.05117 0.00069 -0.03779 -208.41144 -96.72197 -1195.73386 0.00951 0.00000 0.00000 0.00000 + C 4.43984 2.37899 10.18197 -0.06281 0.06942 -0.03284 1298.45064 1684.76974 1755.12358 0.04134 0.00000 0.00000 0.00000 + C 7.21710 2.52520 9.69810 0.00959 -0.03498 0.05233 -28.70275 952.95442 -1480.80456 -0.00498 0.00000 0.00000 0.00000 + C 5.03103 3.63072 10.20215 0.08054 0.05641 -0.01898 1238.21465 698.71046 1087.41600 -0.02992 0.00000 0.00000 0.00000 + C 6.47915 3.72728 9.99184 0.03158 -0.00392 -0.00670 1586.31125 703.14009 -1903.52507 0.00553 0.00000 0.00000 0.00000 +32 +time= 35.000 (fs) Energy= -186.36705 (Hartree) Temperature= 1991.843 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.11441 -0.01279 -0.07418 -0.05199 -0.03121 0.01557 -2632.35947 853.43251 -979.90329 -0.01703 0.00000 0.00000 0.00000 + C 2.60756 0.03196 -0.02032 0.06230 0.01131 -0.03966 -1911.40687 -1535.68579 -856.94677 0.01126 0.00000 0.00000 0.00000 + C 0.54006 1.19709 -0.06857 -0.00927 0.04571 -0.02216 310.05473 -1120.80263 -408.92098 0.02332 0.00000 0.00000 0.00000 + C 1.95512 1.25294 -0.33751 -0.01175 0.00701 0.07803 -1450.63966 470.99850 -670.11677 -0.02002 0.00000 0.00000 0.00000 + C 0.25909 -0.06600 9.80445 -0.06843 0.05863 0.06100 613.48101 16.51539 -458.38392 0.01448 0.00000 0.00000 0.00000 + C 3.02100 0.07301 10.35549 0.00462 -0.01101 -0.03740 -995.03012 -129.83455 650.98532 0.02177 0.00000 0.00000 0.00000 + C 0.92129 1.19285 9.99461 0.02147 0.02208 -0.03231 259.89366 -991.57902 -108.96795 -0.02015 0.00000 0.00000 0.00000 + C 2.41822 1.27263 10.06143 -0.10988 0.03010 0.01493 50.12404 1229.00768 508.83259 0.01191 0.00000 0.00000 0.00000 + C -0.20352 2.47016 0.04826 0.04203 -0.02909 -0.04240 0.49886 975.87877 943.40050 -0.02283 0.00000 0.00000 0.00000 + C 2.64845 2.46890 -0.02257 0.05946 -0.00686 -0.04526 -271.87171 -996.97213 -1634.24622 -0.02870 0.00000 0.00000 0.00000 + C 0.61684 3.64189 -0.08330 -0.08694 0.03558 0.01712 -1882.11141 -2004.47961 -721.65193 0.01075 0.00000 0.00000 0.00000 + C 1.98272 3.72826 -0.01728 0.00352 -0.05196 0.00075 721.53866 -387.94432 928.55191 0.03393 0.00000 0.00000 0.00000 + C 0.19622 2.44060 9.85966 -0.03249 -0.01225 0.01153 1398.28832 -834.75103 1139.34752 -0.01376 0.00000 0.00000 0.00000 + C 3.01549 2.54349 10.04728 0.01840 -0.00810 0.03992 -234.01499 -3.95962 86.27923 -0.00945 0.00000 0.00000 0.00000 + C 0.83464 3.65738 10.14242 0.07959 0.00031 -0.03899 1674.85632 -124.84093 140.37294 0.02658 0.00000 0.00000 0.00000 + C 2.31098 3.80946 10.21526 -0.02944 -0.08647 0.00158 1475.23164 -184.43376 1024.50846 -0.02252 0.00000 0.00000 0.00000 + C 4.05753 -0.00707 -0.04423 -0.01196 -0.04006 0.02424 504.07049 -1677.42110 1370.23989 -0.01232 0.00000 0.00000 0.00000 + C 6.86927 -0.00592 0.08276 0.10716 -0.02152 -0.00787 573.14793 1367.71041 222.61439 -0.00008 0.00000 0.00000 0.00000 + C 4.76117 1.16841 -0.08293 0.07545 0.02491 0.00586 -1730.59923 1256.54126 622.37804 0.01824 0.00000 0.00000 0.00000 + C 6.26386 1.20744 -0.01091 -0.07938 0.01029 -0.01136 657.58041 173.91081 1071.23049 0.00190 0.00000 0.00000 0.00000 + C 4.39700 0.00565 10.15366 -0.00517 -0.06409 0.01771 2080.42874 -1569.33802 -36.62908 0.03186 0.00000 0.00000 0.00000 + C 7.33225 0.01923 10.01578 -0.05146 0.01215 -0.03898 124.74633 1463.06508 -1026.74902 -0.01328 0.00000 0.00000 0.00000 + C 5.04063 1.15868 9.87837 0.10332 0.05609 0.04568 2312.82044 -2285.05625 884.31071 -0.01328 0.00000 0.00000 0.00000 + C 6.54535 1.27157 9.94187 0.00194 -0.02871 -0.03561 478.37027 -137.91986 469.00327 -0.01368 0.00000 0.00000 0.00000 + C 4.17530 2.41797 -0.10639 -0.09898 0.02202 0.03119 -1417.91211 -1641.68868 -444.84786 0.00674 0.00000 0.00000 0.00000 + C 6.89739 2.46962 -0.11770 0.04445 -0.01896 0.05198 -2897.34418 1684.13354 244.81607 -0.00055 0.00000 0.00000 0.00000 + C 4.79175 3.65342 0.13378 0.02047 0.01818 -0.02342 -1739.54855 1819.93007 -1035.33784 -0.01609 0.00000 0.00000 0.00000 + C 6.24815 3.66122 0.18244 -0.06442 0.02453 -0.03250 -420.78140 -94.10900 -1355.24173 0.01147 0.00000 0.00000 0.00000 + C 4.45026 2.39876 10.19821 -0.05899 0.02854 -0.04090 1041.71372 1976.43398 1623.60924 0.02318 0.00000 0.00000 0.00000 + C 7.21721 2.53330 9.68542 0.01991 -0.04128 0.05575 10.92975 810.56015 -1267.97647 -0.01156 0.00000 0.00000 0.00000 + C 5.04677 3.64006 10.21227 0.08159 0.04591 -0.02270 1574.76805 934.00514 1011.57816 -0.01786 0.00000 0.00000 0.00000 + C 6.49636 3.73416 9.97248 0.02491 -0.00191 -0.00123 1721.07631 688.69301 -1936.13890 0.00577 0.00000 0.00000 0.00000 +32 +time= 36.000 (fs) Energy= -186.37571 (Hartree) Temperature= 2053.096 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.14270 -0.00560 -0.08327 -0.03033 -0.04189 0.01647 -2829.46723 719.27566 -909.37176 -0.01655 0.00000 0.00000 0.00000 + C 2.59113 0.01717 -0.03046 0.07698 0.02775 -0.03614 -1642.19984 -1479.06299 -1014.79803 0.00782 0.00000 0.00000 0.00000 + C 0.54276 1.18784 -0.07354 -0.02453 0.05597 -0.01866 269.83103 -925.10732 -497.61065 0.02241 0.00000 0.00000 0.00000 + C 1.94023 1.25790 -0.34095 -0.00117 -0.01142 0.07442 -1489.61277 496.82881 -344.18759 -0.01893 0.00000 0.00000 0.00000 + C 0.26236 -0.06342 9.80241 -0.06365 0.04741 0.06091 327.48506 258.05287 -204.02588 0.00955 0.00000 0.00000 0.00000 + C 3.01131 0.07127 10.36042 0.03154 -0.00277 -0.04016 -969.49243 -174.34529 492.58630 0.00936 0.00000 0.00000 0.00000 + C 0.92475 1.18391 9.99219 0.02256 0.03098 -0.02923 346.67549 -894.08634 -241.41382 -0.01216 0.00000 0.00000 0.00000 + C 2.41419 1.28608 10.06710 -0.10197 0.00659 0.01553 -403.03673 1345.06751 567.01670 0.01210 0.00000 0.00000 0.00000 + C -0.20179 2.47866 0.05589 0.02133 -0.04427 -0.04495 173.69609 849.65142 762.50596 -0.02377 0.00000 0.00000 0.00000 + C 2.64820 2.45872 -0.04067 0.05382 -0.00133 -0.03795 -25.07509 -1018.70702 -1810.11754 -0.02137 0.00000 0.00000 0.00000 + C 0.59456 3.62344 -0.08976 -0.05835 0.05886 0.01915 -2228.12129 -1844.78212 -646.38811 0.00881 0.00000 0.00000 0.00000 + C 1.99004 3.72227 -0.00803 -0.02915 -0.06230 -0.00604 731.33446 -599.54385 925.59695 0.03019 0.00000 0.00000 0.00000 + C 0.20878 2.43181 9.87145 -0.03786 -0.00163 0.00622 1255.25917 -879.78972 1179.43128 -0.01542 0.00000 0.00000 0.00000 + C 3.01393 2.54312 10.04978 0.03506 -0.00162 0.04262 -156.66028 -37.30792 250.23086 -0.00509 0.00000 0.00000 0.00000 + C 0.85455 3.65615 10.14220 0.06366 0.00065 -0.03972 1991.93080 -122.73827 -21.24169 0.02053 0.00000 0.00000 0.00000 + C 2.32442 3.80407 10.22550 -0.03976 -0.08008 -0.00133 1344.29034 -539.56867 1024.34843 -0.01005 0.00000 0.00000 0.00000 + C 4.06205 -0.02539 -0.02962 -0.02948 -0.00855 0.01518 451.50137 -1831.55967 1461.18184 -0.00991 0.00000 0.00000 0.00000 + C 6.87938 0.00678 0.08464 0.09227 -0.03490 -0.00874 1011.02889 1270.13417 188.72470 0.00149 0.00000 0.00000 0.00000 + C 4.74708 1.18192 -0.07651 0.08619 -0.00801 0.00815 -1408.37458 1351.02541 642.47818 0.01465 0.00000 0.00000 0.00000 + C 6.26712 1.20959 -0.00073 -0.09376 0.02297 -0.01288 326.16341 215.18659 1017.41435 0.00053 0.00000 0.00000 0.00000 + C 4.41746 -0.01258 10.15403 -0.03021 -0.04116 0.02191 2045.54594 -1823.22039 36.57010 0.03470 0.00000 0.00000 0.00000 + C 7.33137 0.03426 10.00397 -0.03868 -0.00066 -0.03773 -88.14070 1503.61759 -1180.72511 -0.00962 0.00000 0.00000 0.00000 + C 5.06787 1.13829 9.88904 0.08077 0.08441 0.04830 2723.51932 -2038.97780 1066.77863 -0.01550 0.00000 0.00000 0.00000 + C 6.55018 1.26902 9.94506 0.00360 -0.02046 -0.03774 483.22424 -255.30588 319.16785 -0.00615 0.00000 0.00000 0.00000 + C 4.15714 2.40257 -0.10952 -0.09277 0.05231 0.03104 -1816.56318 -1540.23557 -313.42918 0.00686 0.00000 0.00000 0.00000 + C 6.87044 2.48557 -0.11312 0.07191 -0.03917 0.04867 -2695.29714 1595.06118 457.43367 0.00268 0.00000 0.00000 0.00000 + C 4.77531 3.67225 0.12253 0.03041 -0.01450 -0.02111 -1643.86477 1882.99183 -1125.13465 -0.01721 0.00000 0.00000 0.00000 + C 6.24131 3.66129 0.16764 -0.07327 0.04839 -0.02641 -683.52153 7.62557 -1480.36590 0.01229 0.00000 0.00000 0.00000 + C 4.45817 2.41957 10.21265 -0.05318 -0.00547 -0.04633 791.80809 2081.17457 1444.48087 0.00585 0.00000 0.00000 0.00000 + C 7.21814 2.53965 9.67513 0.02957 -0.04629 0.05849 92.88512 635.16042 -1029.96346 -0.01814 0.00000 0.00000 0.00000 + C 5.06578 3.65123 10.22138 0.08039 0.03047 -0.02595 1900.72299 1117.14746 911.41147 -0.00584 0.00000 0.00000 0.00000 + C 6.51448 3.74093 9.95319 0.01805 -0.00049 0.00426 1812.52575 676.33776 -1928.58475 0.00589 0.00000 0.00000 0.00000 +32 +time= 37.000 (fs) Energy= -186.37602 (Hartree) Temperature= 2014.726 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.17179 -0.00024 -0.09154 -0.00446 -0.04714 0.01656 -2908.41727 535.93193 -827.23852 -0.01543 0.00000 0.00000 0.00000 + C 2.57813 0.00375 -0.04193 0.08564 0.03934 -0.03149 -1300.10453 -1341.45480 -1146.73289 0.00394 0.00000 0.00000 0.00000 + C 0.54440 1.18103 -0.07920 -0.03895 0.06105 -0.01474 164.87528 -680.66809 -566.19856 0.01938 0.00000 0.00000 0.00000 + C 1.92552 1.26232 -0.34128 0.00979 -0.02826 0.06931 -1470.46954 442.02126 -33.45778 -0.01742 0.00000 0.00000 0.00000 + C 0.26298 -0.05894 9.80290 -0.05623 0.03439 0.06002 61.15917 448.36347 49.04017 0.00379 0.00000 0.00000 0.00000 + C 3.00306 0.06944 10.36362 0.05088 0.00365 -0.04205 -824.57033 -182.85791 319.92637 -0.00276 0.00000 0.00000 0.00000 + C 0.92909 1.17639 9.98862 0.02104 0.03905 -0.02560 433.65105 -752.62844 -357.45818 -0.00313 0.00000 0.00000 0.00000 + C 2.40604 1.29959 10.07331 -0.08958 -0.01725 0.01595 -814.75410 1350.52948 621.57026 0.01146 0.00000 0.00000 0.00000 + C -0.19920 2.48520 0.06154 0.00003 -0.05975 -0.04560 258.38119 654.46889 565.85194 -0.02216 0.00000 0.00000 0.00000 + C 2.65016 2.44864 -0.06004 0.04399 0.00440 -0.02980 196.06321 -1007.77487 -1936.73782 -0.01383 0.00000 0.00000 0.00000 + C 0.57024 3.60770 -0.09534 -0.02882 0.08068 0.02031 -2431.64921 -1573.72848 -557.50666 0.00834 0.00000 0.00000 0.00000 + C 1.99604 3.71381 0.00083 -0.05497 -0.06767 -0.01289 600.03422 -845.37923 885.92661 0.02433 0.00000 0.00000 0.00000 + C 0.21957 2.42308 9.88331 -0.04095 0.00974 0.00100 1079.83719 -872.31292 1185.96893 -0.01723 0.00000 0.00000 0.00000 + C 3.01382 2.54269 10.05399 0.04824 0.00304 0.04431 -10.34272 -43.32482 420.96364 -0.00038 0.00000 0.00000 0.00000 + C 0.87677 3.65497 10.14036 0.04345 0.00124 -0.04025 2221.03530 -118.08061 -183.84399 0.01413 0.00000 0.00000 0.00000 + C 2.33602 3.79547 10.23552 -0.04635 -0.06895 -0.00388 1159.61385 -859.32276 1002.41827 0.00225 0.00000 0.00000 0.00000 + C 4.06528 -0.04376 -0.01462 -0.04616 0.02824 0.00560 323.34718 -1837.16619 1499.91808 -0.00608 0.00000 0.00000 0.00000 + C 6.89311 0.01785 0.08614 0.06828 -0.04330 -0.00954 1373.22649 1106.61809 149.82241 0.00361 0.00000 0.00000 0.00000 + C 4.73676 1.19488 -0.06985 0.09271 -0.03828 0.01038 -1032.26786 1296.50719 665.54599 0.00975 0.00000 0.00000 0.00000 + C 6.26648 1.21265 0.00875 -0.10135 0.03212 -0.01375 -63.62859 305.94819 948.19512 -0.00225 0.00000 0.00000 0.00000 + C 4.43634 -0.03221 10.15528 -0.04797 -0.01057 0.02366 1888.80412 -1962.70150 125.81356 0.03597 0.00000 0.00000 0.00000 + C 7.32891 0.04903 9.99081 -0.02401 -0.01450 -0.03591 -245.36388 1476.76810 -1316.53255 -0.00576 0.00000 0.00000 0.00000 + C 5.09798 1.12169 9.90151 0.05432 0.10063 0.04956 3011.04094 -1660.02416 1247.70483 -0.01764 0.00000 0.00000 0.00000 + C 6.55508 1.26566 9.94666 0.00584 -0.01025 -0.03873 490.23562 -335.08639 159.22955 0.00242 0.00000 0.00000 0.00000 + C 4.13546 2.38956 -0.11133 -0.08223 0.07625 0.02934 -2167.88258 -1300.91413 -181.12794 0.00663 0.00000 0.00000 0.00000 + C 6.84687 2.49966 -0.10662 0.09174 -0.05782 0.04498 -2357.08667 1408.80864 649.68394 0.00568 0.00000 0.00000 0.00000 + C 4.76038 3.69018 0.11059 0.04123 -0.04835 -0.01785 -1492.73697 1793.30369 -1193.67870 -0.01553 0.00000 0.00000 0.00000 + C 6.23158 3.66335 0.15199 -0.07650 0.06840 -0.02042 -973.03080 206.01152 -1564.91511 0.01104 0.00000 0.00000 0.00000 + C 4.46378 2.43982 10.22496 -0.04497 -0.03127 -0.04922 560.99258 2025.33403 1231.24982 -0.00984 0.00000 0.00000 0.00000 + C 7.22027 2.54400 9.66739 0.03818 -0.04953 0.06046 212.67457 435.12520 -773.57082 -0.02457 0.00000 0.00000 0.00000 + C 5.08778 3.66347 10.22929 0.07677 0.01052 -0.02853 2199.90609 1224.19982 790.32177 0.00537 0.00000 0.00000 0.00000 + C 6.53306 3.74756 9.93439 0.01131 -0.00002 0.00948 1857.42696 663.48579 -1880.15174 0.00591 0.00000 0.00000 0.00000 +32 +time= 38.000 (fs) Energy= -186.37103 (Hartree) Temperature= 1896.549 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.20032 0.00306 -0.09893 0.02629 -0.04831 0.01564 -2853.30937 329.98315 -738.89055 -0.01315 0.00000 0.00000 0.00000 + C 2.56896 -0.00772 -0.05440 0.08786 0.04440 -0.02583 -917.72884 -1147.00332 -1246.48721 -0.00030 0.00000 0.00000 0.00000 + C 0.54442 1.17689 -0.08533 -0.05177 0.06187 -0.01079 1.73738 -414.26771 -612.18217 0.01466 0.00000 0.00000 0.00000 + C 1.91159 1.26548 -0.33878 0.02054 -0.04253 0.06322 -1393.43159 315.53454 250.23574 -0.01562 0.00000 0.00000 0.00000 + C 0.26128 -0.05316 9.80582 -0.04667 0.02119 0.05810 -169.93776 577.47079 292.73286 -0.00236 0.00000 0.00000 0.00000 + C 2.99710 0.06780 10.36502 0.06296 0.00714 -0.04291 -596.05877 -163.31975 140.13198 -0.01394 0.00000 0.00000 0.00000 + C 0.93418 1.17064 9.98409 0.01676 0.04556 -0.02161 508.62330 -574.19944 -453.05662 0.00651 0.00000 0.00000 0.00000 + C 2.39444 1.31205 10.08002 -0.07290 -0.03877 0.01599 -1159.92512 1246.10069 670.93047 0.01026 0.00000 0.00000 0.00000 + C -0.19668 2.48914 0.06520 -0.02035 -0.07430 -0.04460 251.98287 394.06100 365.35866 -0.01830 0.00000 0.00000 0.00000 + C 2.65387 2.43900 -0.08014 0.02947 0.00988 -0.02134 370.70768 -964.37590 -2009.67711 -0.00588 0.00000 0.00000 0.00000 + C 0.54536 3.59566 -0.09994 -0.00098 0.09957 0.02051 -2488.03173 -1204.66532 -460.62185 0.00864 0.00000 0.00000 0.00000 + C 1.99964 3.70281 0.00894 -0.07246 -0.06591 -0.01962 360.52844 -1100.32317 810.89395 0.01662 0.00000 0.00000 0.00000 + C 0.22843 2.41498 9.89491 -0.04208 0.02091 -0.00404 885.44280 -810.55034 1160.06360 -0.01914 0.00000 0.00000 0.00000 + C 3.01569 2.54239 10.05990 0.05720 0.00469 0.04495 186.87990 -29.80490 591.16898 0.00407 0.00000 0.00000 0.00000 + C 0.90019 3.65387 10.13693 0.02014 0.00182 -0.04028 2342.45015 -109.99972 -343.61344 0.00827 0.00000 0.00000 0.00000 + C 2.34543 3.78428 10.24514 -0.04852 -0.05333 -0.00595 941.16209 -1119.12516 961.22524 0.01368 0.00000 0.00000 0.00000 + C 4.06655 -0.06051 0.00023 -0.06165 0.06631 -0.00343 126.74414 -1675.57399 1484.90955 -0.00091 0.00000 0.00000 0.00000 + C 6.90929 0.02687 0.08721 0.03441 -0.04598 -0.00976 1617.37180 901.97169 107.02914 0.00670 0.00000 0.00000 0.00000 + C 4.73048 1.20596 -0.06294 0.09403 -0.06069 0.01222 -627.75161 1107.59818 691.07654 0.00375 0.00000 0.00000 0.00000 + C 6.26173 1.21694 0.01743 -0.10214 0.03646 -0.01397 -475.76281 429.39871 868.09873 -0.00600 0.00000 0.00000 0.00000 + C 4.45280 -0.05177 10.15748 -0.05888 0.02420 0.02342 1645.38818 -1956.37646 219.12857 0.03545 0.00000 0.00000 0.00000 + C 7.32554 0.06283 9.97651 -0.00827 -0.02866 -0.03362 -337.19703 1380.37755 -1430.03695 -0.00214 0.00000 0.00000 0.00000 + C 5.12955 1.10961 9.91570 0.02414 0.10667 0.04957 3156.91023 -1207.36540 1418.50878 -0.01918 0.00000 0.00000 0.00000 + C 6.56010 1.26198 9.94663 0.00917 0.00149 -0.03867 501.73141 -368.48367 -2.96274 0.01181 0.00000 0.00000 0.00000 + C 4.11097 2.37999 -0.11190 -0.06509 0.09053 0.02652 -2448.94777 -956.81273 -56.86655 0.00594 0.00000 0.00000 0.00000 + C 6.82764 2.51103 -0.09846 0.10326 -0.07112 0.04164 -1923.13553 1137.29071 816.84576 0.00790 0.00000 0.00000 0.00000 + C 4.74751 3.70569 0.09822 0.05168 -0.08084 -0.01435 -1286.79593 1550.73622 -1236.57272 -0.01160 0.00000 0.00000 0.00000 + C 6.21897 3.66815 0.13590 -0.07313 0.08071 -0.01544 -1260.80924 480.08530 -1608.93794 0.00755 0.00000 0.00000 0.00000 + C 4.46742 2.45829 10.23496 -0.03411 -0.04931 -0.04999 363.26571 1846.64146 999.20529 -0.02353 0.00000 0.00000 0.00000 + C 7.22390 2.54622 9.66232 0.04549 -0.05067 0.06165 363.19712 221.96719 -507.35397 -0.03075 0.00000 0.00000 0.00000 + C 5.11236 3.67584 10.23582 0.07050 -0.01208 -0.03037 2457.88344 1236.32767 653.86635 0.01507 0.00000 0.00000 0.00000 + C 6.55163 3.75403 9.91645 0.00509 -0.00082 0.01411 1856.81646 646.70213 -1794.15038 0.00591 0.00000 0.00000 0.00000 +32 +time= 39.000 (fs) Energy= -186.36461 (Hartree) Temperature= 1733.402 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.22683 0.00429 -0.10544 0.06110 -0.04681 0.01362 -2651.57526 122.60043 -650.86632 -0.00934 0.00000 0.00000 0.00000 + C 2.56366 -0.01700 -0.06750 0.08422 0.04276 -0.01923 -530.02380 -928.39007 -1310.20807 -0.00456 0.00000 0.00000 0.00000 + C 0.54233 1.17540 -0.09168 -0.06174 0.05955 -0.00717 -208.82429 -148.93869 -635.81812 0.00896 0.00000 0.00000 0.00000 + C 1.89895 1.26680 -0.33379 0.03029 -0.05364 0.05663 -1263.59693 132.13034 498.82333 -0.01387 0.00000 0.00000 0.00000 + C 0.25774 -0.04672 9.81101 -0.03558 0.00911 0.05508 -354.05291 644.41536 519.09344 -0.00849 0.00000 0.00000 0.00000 + C 2.99390 0.06652 10.36463 0.06865 0.00746 -0.04274 -320.27024 -128.86456 -39.09885 -0.02384 0.00000 0.00000 0.00000 + C 0.93977 1.16695 9.97883 0.00965 0.04990 -0.01744 559.86867 -369.89211 -525.97731 0.01607 0.00000 0.00000 0.00000 + C 2.38027 1.32252 10.08716 -0.05221 -0.05584 0.01562 -1417.76680 1047.05473 713.51592 0.00889 0.00000 0.00000 0.00000 + C -0.19508 2.48993 0.06692 -0.03798 -0.08537 -0.04262 160.88509 78.87890 171.74711 -0.01291 0.00000 0.00000 0.00000 + C 2.65865 2.43007 -0.10044 0.00989 0.01460 -0.01313 478.20179 -892.17253 -2029.76758 0.00290 0.00000 0.00000 0.00000 + C 0.52127 3.58806 -0.10356 0.02288 0.11307 0.02015 -2409.31184 -759.79942 -362.04396 0.00866 0.00000 0.00000 0.00000 + C 2.00018 3.68949 0.01598 -0.08195 -0.05661 -0.02627 53.92435 -1331.72517 704.04028 0.00750 0.00000 0.00000 0.00000 + C 0.23528 2.40799 9.90596 -0.04162 0.03100 -0.00891 684.91797 -698.59230 1104.96456 -0.02108 0.00000 0.00000 0.00000 + C 3.01982 2.54229 10.06745 0.06144 0.00275 0.04458 413.22450 -9.74464 754.14426 0.00762 0.00000 0.00000 0.00000 + C 0.92365 3.65288 10.13197 -0.00467 0.00222 -0.03954 2346.47274 -98.96680 -496.09416 0.00355 0.00000 0.00000 0.00000 + C 2.35255 3.77129 10.25418 -0.04619 -0.03439 -0.00754 712.58767 -1298.78445 904.98074 0.02380 0.00000 0.00000 0.00000 + C 4.06527 -0.07402 0.01444 -0.07397 0.10001 -0.01112 -128.12343 -1350.30864 1421.47165 0.00498 0.00000 0.00000 0.00000 + C 6.92632 0.03372 0.08785 -0.00837 -0.04357 -0.00903 1703.51065 685.02960 63.67312 0.01083 0.00000 0.00000 0.00000 + C 4.72824 1.21420 -0.05576 0.08890 -0.07238 0.01338 -224.56298 824.01602 717.67969 -0.00296 0.00000 0.00000 0.00000 + C 6.25297 1.22257 0.02526 -0.09663 0.03588 -0.01365 -875.22668 563.35769 782.32515 -0.00981 0.00000 0.00000 0.00000 + C 4.46631 -0.06970 10.16054 -0.06370 0.05825 0.02196 1351.32267 -1792.98221 306.94768 0.03341 0.00000 0.00000 0.00000 + C 7.32195 0.07501 9.96131 0.00752 -0.04229 -0.03089 -359.62631 1217.96688 -1519.30664 0.00102 0.00000 0.00000 0.00000 + C 5.16105 1.10228 9.93143 -0.00855 0.10551 0.04851 3150.14933 -733.55547 1572.78492 -0.01978 0.00000 0.00000 0.00000 + C 6.56532 1.25848 9.94502 0.01389 0.01397 -0.03760 522.34408 -350.18868 -160.22590 0.02155 0.00000 0.00000 0.00000 + C 4.08465 2.37442 -0.11138 -0.03952 0.09384 0.02321 -2632.18718 -556.92770 52.71801 0.00490 0.00000 0.00000 0.00000 + C 6.81324 2.51913 -0.08887 0.10648 -0.07633 0.03903 -1439.37231 810.31822 958.86787 0.00900 0.00000 0.00000 0.00000 + C 4.73718 3.71739 0.08569 0.05918 -0.10773 -0.01129 -1033.91180 1170.48684 -1253.94711 -0.00640 0.00000 0.00000 0.00000 + C 6.20381 3.67608 0.11972 -0.06278 0.08286 -0.01185 -1516.22312 792.28420 -1618.35374 0.00214 0.00000 0.00000 0.00000 + C 4.46954 2.47414 10.24258 -0.02079 -0.06077 -0.04917 212.50959 1584.76925 762.63504 -0.03488 0.00000 0.00000 0.00000 + C 7.22926 2.54631 9.65992 0.05130 -0.04951 0.06208 536.06864 8.57472 -239.95936 -0.03649 0.00000 0.00000 0.00000 + C 5.13899 3.68730 10.24091 0.06102 -0.03416 -0.03156 2662.85216 1146.09966 508.51694 0.02282 0.00000 0.00000 0.00000 + C 6.56978 3.76025 9.89967 -0.00031 -0.00316 0.01792 1815.81597 621.85063 -1677.26258 0.00584 0.00000 0.00000 0.00000 +32 +time= 40.000 (fs) Energy= -186.36033 (Hartree) Temperature= 1562.176 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.24982 0.00357 -0.11114 0.09726 -0.04374 0.01066 -2298.45439 -71.99064 -569.90537 -0.00400 0.00000 0.00000 0.00000 + C 2.56198 -0.02418 -0.08086 0.07582 0.03599 -0.01194 -167.62704 -718.20385 -1336.12211 -0.00830 0.00000 0.00000 0.00000 + C 0.53783 1.17638 -0.09808 -0.06763 0.05501 -0.00419 -450.69379 98.28970 -639.71933 0.00314 0.00000 0.00000 0.00000 + C 1.88805 1.26590 -0.32671 0.03825 -0.06138 0.04997 -1090.55892 -90.52818 708.34382 -0.01253 0.00000 0.00000 0.00000 + C 0.25289 -0.04016 9.81823 -0.02353 -0.00090 0.05097 -484.14132 655.66305 721.52543 -0.01433 0.00000 0.00000 0.00000 + C 2.99361 0.06558 10.36252 0.06916 0.00514 -0.04153 -29.30877 -93.52701 -210.85693 -0.03219 0.00000 0.00000 0.00000 + C 0.94554 1.16542 9.97307 -0.00007 0.05156 -0.01323 576.72474 -153.00116 -575.84752 0.02485 0.00000 0.00000 0.00000 + C 2.36454 1.33031 10.09464 -0.02809 -0.06726 0.01493 -1572.89469 779.08640 748.31177 0.00756 0.00000 0.00000 0.00000 + C -0.19507 2.48723 0.06684 -0.05092 -0.08983 -0.04049 0.60049 -270.20848 -7.94304 -0.00695 0.00000 0.00000 0.00000 + C 2.66365 2.42210 -0.12046 -0.01434 0.01813 -0.00551 499.28614 -797.52832 -2002.33052 0.01256 0.00000 0.00000 0.00000 + C 0.49906 3.58535 -0.10622 0.04100 0.11844 0.01978 -2220.72819 -271.40595 -266.12638 0.00746 0.00000 0.00000 0.00000 + C 1.99738 3.67441 0.02168 -0.08488 -0.04116 -0.03279 -280.29083 -1508.14589 569.45895 -0.00232 0.00000 0.00000 0.00000 + C 0.24017 2.40254 9.91621 -0.03985 0.03945 -0.01356 489.04056 -545.21037 1024.77720 -0.02284 0.00000 0.00000 0.00000 + C 3.02628 2.54231 10.07649 0.06070 -0.00253 0.04333 645.75655 1.77930 904.65471 0.01007 0.00000 0.00000 0.00000 + C 0.94600 3.65202 10.12560 -0.02947 0.00247 -0.03798 2234.21460 -86.06285 -636.70041 0.00011 0.00000 0.00000 0.00000 + C 2.35753 3.75743 10.26257 -0.03981 -0.01390 -0.00877 497.09273 -1386.49091 838.27596 0.03227 0.00000 0.00000 0.00000 + C 4.06104 -0.08293 0.02764 -0.08003 0.12319 -0.01709 -422.76854 -891.32830 1319.73642 0.01036 0.00000 0.00000 0.00000 + C 6.94234 0.03853 0.08809 -0.05641 -0.03757 -0.00724 1601.83666 481.20646 24.42681 0.01551 0.00000 0.00000 0.00000 + C 4.72968 1.21918 -0.04833 0.07664 -0.07340 0.01361 144.64351 497.88499 743.20771 -0.00948 0.00000 0.00000 0.00000 + C 6.24065 1.22944 0.03221 -0.08556 0.03125 -0.01283 -1231.96110 686.31263 695.74568 -0.01263 0.00000 0.00000 0.00000 + C 4.47671 -0.08456 10.16438 -0.06275 0.08648 0.02017 1039.44922 -1485.63212 383.60863 0.03025 0.00000 0.00000 0.00000 + C 7.31880 0.08499 9.94547 0.02222 -0.05416 -0.02791 -314.83994 998.13054 -1584.17184 0.00387 0.00000 0.00000 0.00000 + C 5.19095 1.09951 9.94849 -0.04154 0.10008 0.04652 2990.19598 -276.82097 1706.64100 -0.01927 0.00000 0.00000 0.00000 + C 6.57090 1.25568 9.94196 0.01992 0.02593 -0.03585 557.86010 -279.65438 -306.34871 0.03060 0.00000 0.00000 0.00000 + C 4.05777 2.37287 -0.10993 -0.00565 0.08740 0.02003 -2687.60518 -154.53951 144.53329 0.00381 0.00000 0.00000 0.00000 + C 6.80374 2.52382 -0.07808 0.10229 -0.07286 0.03689 -950.58480 468.72291 1078.75859 0.00872 0.00000 0.00000 0.00000 + C 4.72965 3.72427 0.07319 0.06027 -0.12394 -0.00891 -752.95817 687.35387 -1249.92964 -0.00110 0.00000 0.00000 0.00000 + C 6.18671 3.68704 0.10370 -0.04607 0.07456 -0.00941 -1710.29681 1096.52016 -1602.13295 -0.00425 0.00000 0.00000 0.00000 + C 4.47074 2.48689 10.24791 -0.00566 -0.06716 -0.04712 119.83687 1275.42550 532.89621 -0.04340 0.00000 0.00000 0.00000 + C 7.23649 2.54439 9.66013 0.05545 -0.04609 0.06171 722.66032 -192.41835 21.01916 -0.04149 0.00000 0.00000 0.00000 + C 5.16703 3.69692 10.24451 0.04783 -0.05197 -0.03231 2804.18132 962.03095 360.24911 0.02804 0.00000 0.00000 0.00000 + C 6.58721 3.76609 9.88429 -0.00463 -0.00714 0.02085 1742.33268 584.29077 -1538.03571 0.00590 0.00000 0.00000 0.00000 +32 +time= 41.000 (fs) Energy= -186.36080 (Hartree) Temperature= 1412.213 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.26784 0.00111 -0.11615 0.12946 -0.03967 0.00750 -1802.36338 -245.55537 -501.39815 0.00226 0.00000 0.00000 0.00000 + C 2.56344 -0.02959 -0.09411 0.06391 0.02651 -0.00427 146.33601 -540.56772 -1324.62774 -0.01096 0.00000 0.00000 0.00000 + C 0.53079 1.17954 -0.10436 -0.06849 0.04864 -0.00201 -703.83718 316.21397 -628.07939 -0.00189 0.00000 0.00000 0.00000 + C 1.87918 1.26255 -0.31792 0.04358 -0.06563 0.04351 -887.10865 -334.56922 878.49776 -0.01183 0.00000 0.00000 0.00000 + C 0.24732 -0.03394 9.82718 -0.01101 -0.00843 0.04588 -557.55088 622.62914 895.12530 -0.01951 0.00000 0.00000 0.00000 + C 2.99612 0.06489 10.35882 0.06563 0.00112 -0.03942 251.55479 -68.58321 -369.37134 -0.03859 0.00000 0.00000 0.00000 + C 0.95105 1.16604 9.96703 -0.01185 0.05051 -0.00916 550.62555 62.25307 -603.63496 0.03242 0.00000 0.00000 0.00000 + C 2.34838 1.33503 10.10239 -0.00166 -0.07287 0.01413 -1615.97540 472.32349 775.05078 0.00611 0.00000 0.00000 0.00000 + C -0.19712 2.48102 0.06512 -0.05817 -0.08540 -0.03877 -205.24280 -621.19618 -171.33764 -0.00136 0.00000 0.00000 0.00000 + C 2.66784 2.41521 -0.13981 -0.04153 0.02016 0.00125 418.98750 -688.53257 -1934.98738 0.02252 0.00000 0.00000 0.00000 + C 0.47950 3.58754 -0.10797 0.05264 0.11386 0.01986 -1955.49671 219.44917 -174.35158 0.00470 0.00000 0.00000 0.00000 + C 1.99127 3.65834 0.02579 -0.08304 -0.02200 -0.03906 -610.79407 -1606.96373 411.33313 -0.01195 0.00000 0.00000 0.00000 + C 0.24323 2.39893 9.92545 -0.03700 0.04580 -0.01790 306.05455 -361.34901 923.98172 -0.02411 0.00000 0.00000 0.00000 + C 3.03490 2.54222 10.08688 0.05527 -0.01012 0.04142 862.20124 -8.53954 1039.14878 0.01166 0.00000 0.00000 0.00000 + C 0.96615 3.65130 10.11798 -0.05273 0.00274 -0.03565 2015.00818 -72.23162 -761.79906 -0.00216 0.00000 0.00000 0.00000 + C 2.36067 3.74362 10.27022 -0.03029 0.00607 -0.00977 313.94715 -1380.57989 765.17846 0.03890 0.00000 0.00000 0.00000 + C 4.05377 -0.08646 0.03955 -0.07725 0.13141 -0.02161 -727.31091 -353.50411 1191.43976 0.01400 0.00000 0.00000 0.00000 + C 6.95536 0.04161 0.08803 -0.10325 -0.02978 -0.00504 1302.09949 307.78517 -6.04265 0.01968 0.00000 0.00000 0.00000 + C 4.73416 1.22097 -0.04068 0.05773 -0.06623 0.01295 447.93385 178.89529 764.84117 -0.01470 0.00000 0.00000 0.00000 + C 6.22543 1.23726 0.03834 -0.06969 0.02400 -0.01161 -1522.57476 781.87583 612.62718 -0.01345 0.00000 0.00000 0.00000 + C 4.48410 -0.09525 10.16886 -0.05624 0.10540 0.01855 739.28209 -1069.53613 447.83898 0.02638 0.00000 0.00000 0.00000 + C 7.31669 0.09234 9.92921 0.03469 -0.06298 -0.02476 -210.93058 734.48063 -1626.12074 0.00646 0.00000 0.00000 0.00000 + C 5.21783 1.10091 9.96667 -0.07227 0.09270 0.04386 2688.35665 140.08743 1818.13337 -0.01784 0.00000 0.00000 0.00000 + C 6.57704 1.25406 9.93758 0.02647 0.03580 -0.03363 613.39481 -162.32454 -437.62769 0.03800 0.00000 0.00000 0.00000 + C 4.03187 2.37493 -0.10774 0.03392 0.07443 0.01742 -2590.03354 205.62808 218.93363 0.00306 0.00000 0.00000 0.00000 + C 6.79879 2.52535 -0.06629 0.09234 -0.06240 0.03455 -494.55483 153.23665 1179.45427 0.00713 0.00000 0.00000 0.00000 + C 4.72489 3.72582 0.06089 0.05232 -0.12571 -0.00700 -475.61332 155.61078 -1230.03826 0.00309 0.00000 0.00000 0.00000 + C 6.16851 3.70053 0.08801 -0.02445 0.05792 -0.00739 -1819.86228 1348.75751 -1568.49202 -0.01029 0.00000 0.00000 0.00000 + C 4.47166 2.49636 10.25110 0.01048 -0.06985 -0.04421 91.59521 946.82406 318.46079 -0.04893 0.00000 0.00000 0.00000 + C 7.24563 2.54068 9.66282 0.05780 -0.04064 0.06052 914.41527 -370.12049 269.40187 -0.04529 0.00000 0.00000 0.00000 + C 5.19575 3.70401 10.24665 0.03053 -0.06263 -0.03275 2871.89631 708.87076 213.42439 0.03027 0.00000 0.00000 0.00000 + C 6.60366 3.77138 9.87044 -0.00781 -0.01260 0.02296 1645.56064 529.23229 -1384.96273 0.00623 0.00000 0.00000 0.00000 +32 +time= 42.000 (fs) Energy= -186.36729 (Hartree) Temperature= 1300.332 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.27977 -0.00282 -0.12062 0.15051 -0.03448 0.00533 -1192.75463 -393.70576 -446.88521 0.00829 0.00000 0.00000 0.00000 + C 2.56741 -0.03366 -0.10688 0.04954 0.01676 0.00334 397.07506 -407.41712 -1277.70292 -0.01222 0.00000 0.00000 0.00000 + C 0.52133 1.18451 -0.11042 -0.06401 0.04043 -0.00063 -946.06756 497.12273 -605.79033 -0.00535 0.00000 0.00000 0.00000 + C 1.87249 1.25672 -0.30781 0.04576 -0.06639 0.03744 -668.29052 -583.13698 1011.43120 -0.01178 0.00000 0.00000 0.00000 + C 0.24157 -0.02835 9.83755 0.00138 -0.01346 0.03995 -574.95515 558.44247 1036.80727 -0.02369 0.00000 0.00000 0.00000 + C 3.00116 0.06429 10.35372 0.05910 -0.00359 -0.03647 504.12896 -60.76212 -510.55785 -0.04276 0.00000 0.00000 0.00000 + C 0.95581 1.16867 9.96092 -0.02454 0.04700 -0.00528 476.14476 262.99975 -611.40154 0.03832 0.00000 0.00000 0.00000 + C 2.33294 1.33659 10.11033 0.02541 -0.07344 0.01330 -1544.37105 155.41791 794.45667 0.00432 0.00000 0.00000 0.00000 + C -0.20142 2.47166 0.06193 -0.05994 -0.07175 -0.03758 -429.99079 -935.63856 -319.48048 0.00314 0.00000 0.00000 0.00000 + C 2.67015 2.40947 -0.15817 -0.06828 0.02045 0.00696 231.14662 -573.83947 -1836.19892 0.03170 0.00000 0.00000 0.00000 + C 0.46302 3.59422 -0.10883 0.05845 0.09938 0.02044 -1648.38893 668.13462 -85.83072 0.00078 0.00000 0.00000 0.00000 + C 1.98211 3.64216 0.02813 -0.07806 -0.00186 -0.04470 -916.20439 -1617.87348 233.79033 -0.02056 0.00000 0.00000 0.00000 + C 0.24465 2.39733 9.93352 -0.03312 0.04983 -0.02179 141.95756 -159.06715 806.95181 -0.02450 0.00000 0.00000 0.00000 + C 3.04534 2.54174 10.09844 0.04582 -0.01845 0.03904 1043.37493 -48.95573 1155.82955 0.01259 0.00000 0.00000 0.00000 + C 0.98319 3.65072 10.10929 -0.07275 0.00329 -0.03258 1704.63721 -57.70502 -868.76892 -0.00352 0.00000 0.00000 0.00000 + C 2.36243 3.73073 10.27711 -0.01895 0.02351 -0.01075 176.52922 -1289.21177 688.63475 0.04336 0.00000 0.00000 0.00000 + C 4.04373 -0.08453 0.05002 -0.06517 0.12422 -0.02526 -1003.73346 193.76845 1046.48065 0.01519 0.00000 0.00000 0.00000 + C 6.96359 0.04333 0.08777 -0.14056 -0.02173 -0.00350 822.45621 172.71315 -26.11064 0.02197 0.00000 0.00000 0.00000 + C 4.74075 1.22000 -0.03288 0.03354 -0.05414 0.01156 659.11652 -96.98150 779.97284 -0.01770 0.00000 0.00000 0.00000 + C 6.20813 1.24566 0.04370 -0.04989 0.01534 -0.01004 -1729.94643 840.78069 536.04192 -0.01178 0.00000 0.00000 0.00000 + C 4.48886 -0.10118 10.17387 -0.04475 0.11379 0.01733 476.57334 -592.51275 500.93444 0.02223 0.00000 0.00000 0.00000 + C 7.31608 0.09679 9.91274 0.04384 -0.06771 -0.02148 -60.74697 444.78566 -1647.25893 0.00878 0.00000 0.00000 0.00000 + C 5.24050 1.10598 9.98574 -0.09782 0.08485 0.04069 2266.51386 507.25204 1906.94111 -0.01591 0.00000 0.00000 0.00000 + C 6.58394 1.25396 9.93206 0.03212 0.04210 -0.03109 690.44965 -10.02626 -552.15306 0.04307 0.00000 0.00000 0.00000 + C 4.00859 2.37989 -0.10496 0.07422 0.05853 0.01541 -2327.66095 495.91402 278.57640 0.00280 0.00000 0.00000 0.00000 + C 6.79781 2.52429 -0.05367 0.07872 -0.04804 0.03143 -98.05182 -105.96285 1261.62494 0.00455 0.00000 0.00000 0.00000 + C 4.72247 3.72223 0.04890 0.03541 -0.11306 -0.00503 -241.49416 -359.10413 -1198.71409 0.00546 0.00000 0.00000 0.00000 + C 6.15021 3.71570 0.07279 -0.00024 0.03636 -0.00502 -1830.31283 1517.04172 -1522.35672 -0.01451 0.00000 0.00000 0.00000 + C 4.47295 2.50255 10.25234 0.02669 -0.06994 -0.04066 129.41304 619.11442 124.62008 -0.05127 0.00000 0.00000 0.00000 + C 7.25667 2.53552 9.66783 0.05822 -0.03354 0.05846 1103.26862 -516.15229 500.45014 -0.04746 0.00000 0.00000 0.00000 + C 5.22431 3.70822 10.24736 0.00945 -0.06515 -0.03298 2855.86858 421.82628 70.92800 0.02959 0.00000 0.00000 0.00000 + C 6.61901 3.77591 9.85819 -0.00994 -0.01917 0.02430 1534.31550 452.73903 -1225.26178 0.00684 0.00000 0.00000 0.00000 +32 +time= 43.000 (fs) Energy= -186.37981 (Hartree) Temperature= 1230.899 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.28502 -0.00795 -0.12465 0.15425 -0.02764 0.00525 -525.41018 -512.49859 -402.59286 0.01284 0.00000 0.00000 0.00000 + C 2.57318 -0.03686 -0.11887 0.03348 0.00842 0.01043 576.35471 -319.06951 -1198.95448 -0.01201 0.00000 0.00000 0.00000 + C 0.50977 1.19086 -0.11619 -0.05449 0.03016 0.00001 -1155.61986 634.61263 -577.37176 -0.00683 0.00000 0.00000 0.00000 + C 1.86799 1.24851 -0.29671 0.04465 -0.06374 0.03165 -449.79991 -820.80105 1110.54950 -0.01216 0.00000 0.00000 0.00000 + C 0.23617 -0.02359 9.84900 0.01305 -0.01629 0.03337 -540.03371 475.66477 1144.73954 -0.02656 0.00000 0.00000 0.00000 + C 3.00833 0.06357 10.34740 0.05045 -0.00818 -0.03291 716.44807 -72.10440 -631.39912 -0.04455 0.00000 0.00000 0.00000 + C 0.95934 1.17306 9.95491 -0.03639 0.04164 -0.00149 352.92204 438.92808 -601.43929 0.04218 0.00000 0.00000 0.00000 + C 2.31930 1.33510 10.11841 0.05091 -0.07012 0.01243 -1363.08114 -148.38827 807.41267 0.00216 0.00000 0.00000 0.00000 + C -0.20792 2.45989 0.05738 -0.05757 -0.05076 -0.03652 -649.50711 -1176.87207 -454.58531 0.00623 0.00000 0.00000 0.00000 + C 2.66959 2.40485 -0.17531 -0.08984 0.01896 0.01181 -55.76855 -462.12358 -1714.31156 0.03883 0.00000 0.00000 0.00000 + C 0.44973 3.60457 -0.10882 0.06015 0.07719 0.02121 -1328.65041 1034.37861 0.89572 -0.00332 0.00000 0.00000 0.00000 + C 1.97027 3.62674 0.02854 -0.07105 0.01707 -0.04949 -1183.88901 -1542.67473 41.71351 -0.02737 0.00000 0.00000 0.00000 + C 0.24466 2.39783 9.94030 -0.02826 0.05148 -0.02511 1.24425 49.83351 677.89292 -0.02367 0.00000 0.00000 0.00000 + C 3.05708 2.54053 10.11098 0.03334 -0.02597 0.03644 1174.62574 -120.76103 1254.00267 0.01296 0.00000 0.00000 0.00000 + C 0.99644 3.65031 10.09974 -0.08794 0.00434 -0.02879 1324.39400 -41.49420 -955.63145 -0.00436 0.00000 0.00000 0.00000 + C 2.36334 3.71945 10.28321 -0.00738 0.03698 -0.01189 91.13456 -1128.57711 610.12175 0.04542 0.00000 0.00000 0.00000 + C 4.03158 -0.07768 0.05893 -0.04587 0.10512 -0.02846 -1214.99462 684.32483 891.21231 0.01403 0.00000 0.00000 0.00000 + C 6.96573 0.04410 0.08738 -0.16101 -0.01451 -0.00384 214.11370 76.34760 -38.91212 0.02118 0.00000 0.00000 0.00000 + C 4.74836 1.21690 -0.02502 0.00612 -0.03990 0.00968 760.53454 -310.13080 786.64552 -0.01792 0.00000 0.00000 0.00000 + C 6.18970 1.25426 0.04838 -0.02711 0.00628 -0.00821 -1842.52488 859.59728 468.16911 -0.00772 0.00000 0.00000 0.00000 + C 4.49158 -0.10222 10.17932 -0.02966 0.11277 0.01645 271.89604 -103.77547 545.14755 0.01805 0.00000 0.00000 0.00000 + C 7.31727 0.09828 9.89624 0.04906 -0.06769 -0.01809 118.97902 149.26946 -1649.62685 0.01090 0.00000 0.00000 0.00000 + C 5.25806 1.11421 10.00548 -0.11548 0.07733 0.03690 1756.52179 823.17134 1973.37640 -0.01384 0.00000 0.00000 0.00000 + C 6.59179 1.25556 9.92557 0.03513 0.04373 -0.02820 784.53607 160.09899 -649.19558 0.04526 0.00000 0.00000 0.00000 + C 3.98950 2.38695 -0.10169 0.10849 0.04259 0.01380 -1909.69485 706.38876 326.40196 0.00274 0.00000 0.00000 0.00000 + C 6.80005 2.52135 -0.04043 0.06318 -0.03285 0.02724 224.07498 -294.07387 1323.75803 0.00138 0.00000 0.00000 0.00000 + C 4.72161 3.71427 0.03732 0.01269 -0.08987 -0.00254 -86.51321 -796.23894 -1157.72915 0.00602 0.00000 0.00000 0.00000 + C 6.13283 3.73156 0.05814 0.02388 0.01352 -0.00196 -1737.75594 1585.99627 -1464.76523 -0.01594 0.00000 0.00000 0.00000 + C 4.47525 2.50561 10.25189 0.04188 -0.06810 -0.03663 230.29386 305.67552 -45.59128 -0.05040 0.00000 0.00000 0.00000 + C 7.26948 2.52927 9.67493 0.05653 -0.02527 0.05556 1281.40282 -624.87579 710.37508 -0.04770 0.00000 0.00000 0.00000 + C 5.25178 3.70960 10.24670 -0.01400 -0.06041 -0.03301 2747.93766 137.80384 -65.57566 0.02646 0.00000 0.00000 0.00000 + C 6.63316 3.77943 9.84755 -0.01129 -0.02638 0.02502 1415.82955 352.36789 -1064.73255 0.00770 0.00000 0.00000 0.00000 +32 +time= 44.000 (fs) Energy= -186.39721 (Hartree) Temperature= 1198.251 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.28379 -0.01391 -0.12825 0.13884 -0.01863 0.00766 123.34245 -596.48824 -360.07417 0.01516 0.00000 0.00000 0.00000 + C 2.57998 -0.03954 -0.12981 0.01648 0.00220 0.01660 680.48476 -268.22333 -1093.29664 -0.01062 0.00000 0.00000 0.00000 + C 0.49664 1.19808 -0.12166 -0.04088 0.01783 0.00010 -1313.50092 722.30478 -546.67442 -0.00637 0.00000 0.00000 0.00000 + C 1.86553 1.23817 -0.28492 0.04047 -0.05778 0.02598 -246.19887 -1033.72187 1178.91534 -0.01252 0.00000 0.00000 0.00000 + C 0.23158 -0.01975 9.86118 0.02355 -0.01730 0.02637 -458.80458 384.83874 1218.19658 -0.02790 0.00000 0.00000 0.00000 + C 3.01714 0.06255 10.34010 0.04047 -0.01216 -0.02885 881.41193 -101.18268 -730.31841 -0.04391 0.00000 0.00000 0.00000 + C 0.96122 1.17889 9.94915 -0.04544 0.03516 0.00225 187.73697 583.18453 -575.50386 0.04368 0.00000 0.00000 0.00000 + C 2.30845 1.33088 10.12655 0.07244 -0.06415 0.01145 -1085.73047 -422.69122 814.51748 -0.00020 0.00000 0.00000 0.00000 + C -0.21638 2.44671 0.05161 -0.05257 -0.02555 -0.03501 -846.66751 -1318.62231 -577.42607 0.00793 0.00000 0.00000 0.00000 + C 2.66545 2.40124 -0.19107 -0.10155 0.01609 0.01619 -414.36877 -361.25293 -1575.68414 0.04278 0.00000 0.00000 0.00000 + C 0.43958 3.61747 -0.10796 0.05957 0.05037 0.02167 -1015.95852 1290.07618 86.20772 -0.00658 0.00000 0.00000 0.00000 + C 1.95620 3.61282 0.02695 -0.06266 0.03331 -0.05310 -1406.91075 -1391.96971 -159.68283 -0.03182 0.00000 0.00000 0.00000 + C 0.24353 2.40038 9.94570 -0.02222 0.05080 -0.02769 -112.53693 254.40041 540.80682 -0.02135 0.00000 0.00000 0.00000 + C 3.06955 2.53834 10.12432 0.01916 -0.03145 0.03375 1246.40630 -218.84233 1334.00435 0.01289 0.00000 0.00000 0.00000 + C 1.00544 3.65009 10.08953 -0.09695 0.00604 -0.02425 900.07876 -21.82576 -1020.71886 -0.00513 0.00000 0.00000 0.00000 + C 2.36391 3.71025 10.28851 0.00297 0.04561 -0.01344 56.61403 -919.74486 529.85468 0.04507 0.00000 0.00000 0.00000 + C 4.01823 -0.06697 0.06622 -0.02281 0.07939 -0.03124 -1335.02573 1071.05408 729.28468 0.01118 0.00000 0.00000 0.00000 + C 6.96128 0.04424 0.08686 -0.16174 -0.00865 -0.00648 -445.28094 13.90471 -52.29668 0.01695 0.00000 0.00000 0.00000 + C 4.75581 1.21235 -0.01718 -0.02212 -0.02535 0.00759 744.76713 -454.21849 783.80677 -0.01548 0.00000 0.00000 0.00000 + C 6.17117 1.26265 0.05248 -0.00266 -0.00255 -0.00618 -1853.71337 839.19457 410.22865 -0.00184 0.00000 0.00000 0.00000 + C 4.49296 -0.09866 10.18514 -0.01293 0.10476 0.01564 138.07060 355.60492 582.36000 0.01389 0.00000 0.00000 0.00000 + C 7.32037 0.09697 9.87989 0.05010 -0.06289 -0.01457 310.12439 -131.06948 -1634.80060 0.01291 0.00000 0.00000 0.00000 + C 5.27005 1.12512 10.02565 -0.12336 0.07045 0.03226 1198.42805 1090.67311 2017.00476 -0.01185 0.00000 0.00000 0.00000 + C 6.60063 1.25884 9.91829 0.03418 0.04036 -0.02490 884.23459 327.59666 -728.22548 0.04433 0.00000 0.00000 0.00000 + C 3.97578 2.39536 -0.09805 0.13037 0.02795 0.01206 -1371.58546 840.29089 364.57457 0.00237 0.00000 0.00000 0.00000 + C 6.80472 2.51724 -0.02680 0.04701 -0.01902 0.02211 466.46439 -410.63982 1363.03121 -0.00206 0.00000 0.00000 0.00000 + C 4.72130 3.70311 0.02626 -0.01100 -0.06155 0.00049 -30.83303 -1115.61970 -1106.42937 0.00548 0.00000 0.00000 0.00000 + C 6.11734 3.74712 0.04419 0.04521 -0.00794 0.00167 -1549.28331 1556.12242 -1394.84484 -0.01458 0.00000 0.00000 0.00000 + C 4.47912 2.50576 10.24998 0.05491 -0.06475 -0.03226 386.63442 15.36788 -190.61818 -0.04685 0.00000 0.00000 0.00000 + C 7.28389 2.52234 9.68389 0.05254 -0.01628 0.05178 1440.84265 -693.35021 896.23251 -0.04578 0.00000 0.00000 0.00000 + C 5.27724 3.70848 10.24475 -0.03730 -0.05064 -0.03279 2545.57530 -112.63610 -194.95870 0.02150 0.00000 0.00000 0.00000 + C 6.64612 3.78171 9.83847 -0.01212 -0.03359 0.02531 1295.18244 227.48514 -907.47287 0.00869 0.00000 0.00000 0.00000 +32 +time= 45.000 (fs) Energy= -186.41736 (Hartree) Temperature= 1189.286 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.27704 -0.02030 -0.13135 0.10786 -0.00719 0.01194 674.89812 -638.69328 -309.56088 0.01527 0.00000 0.00000 0.00000 + C 2.58708 -0.04198 -0.13947 -0.00073 -0.00207 0.02164 709.44835 -244.69330 -966.59767 -0.00857 0.00000 0.00000 0.00000 + C 0.48258 1.20563 -0.12682 -0.02448 0.00366 -0.00012 -1405.82631 754.37031 -516.30105 -0.00455 0.00000 0.00000 0.00000 + C 1.86483 1.22608 -0.27273 0.03374 -0.04886 0.02038 -69.95889 -1209.38667 1218.71099 -0.01237 0.00000 0.00000 0.00000 + C 0.22819 -0.01680 9.87375 0.03229 -0.01689 0.01914 -338.95377 294.16702 1257.40275 -0.02755 0.00000 0.00000 0.00000 + C 3.02710 0.06111 10.33204 0.02982 -0.01520 -0.02447 995.82903 -144.53022 -806.28334 -0.04095 0.00000 0.00000 0.00000 + C 0.96116 1.18581 9.94380 -0.04982 0.02821 0.00623 -5.27856 692.57574 -534.91689 0.04264 0.00000 0.00000 0.00000 + C 2.30110 1.32430 10.13471 0.08776 -0.05645 0.01011 -734.86421 -657.45753 815.88536 -0.00258 0.00000 0.00000 0.00000 + C -0.22650 2.43322 0.04474 -0.04609 0.00063 -0.03269 -1011.62397 -1349.05511 -686.55346 0.00851 0.00000 0.00000 0.00000 + C 2.65745 2.39847 -0.20531 -0.10087 0.01245 0.02055 -799.97072 -276.76444 -1424.16474 0.04300 0.00000 0.00000 0.00000 + C 0.43237 3.63168 -0.10627 0.05800 0.02206 0.02143 -720.70674 1421.85783 168.61323 -0.00829 0.00000 0.00000 0.00000 + C 1.94038 3.60100 0.02330 -0.05301 0.04594 -0.05553 -1581.68769 -1181.68954 -364.47945 -0.03376 0.00000 0.00000 0.00000 + C 0.24158 2.40482 9.94970 -0.01497 0.04794 -0.02941 -195.71996 444.69193 399.76550 -0.01740 0.00000 0.00000 0.00000 + C 3.08210 2.53501 10.13829 0.00473 -0.03444 0.03101 1255.09460 -333.33342 1396.52713 0.01237 0.00000 0.00000 0.00000 + C 1.01005 3.65013 10.07891 -0.09897 0.00835 -0.01900 460.86645 3.64860 -1062.28200 -0.00620 0.00000 0.00000 0.00000 + C 2.36456 3.70339 10.29297 0.01093 0.04930 -0.01544 65.45624 -685.89111 446.72519 0.04249 0.00000 0.00000 0.00000 + C 4.00469 -0.05366 0.07186 0.00052 0.05170 -0.03350 -1353.50933 1331.52606 563.64957 0.00758 0.00000 0.00000 0.00000 + C 6.95056 0.04402 0.08611 -0.14536 -0.00424 -0.01088 -1071.22253 -21.63262 -75.49399 0.01004 0.00000 0.00000 0.00000 + C 4.76196 1.20704 -0.00946 -0.04855 -0.01140 0.00548 614.96835 -531.24384 771.33723 -0.01107 0.00000 0.00000 0.00000 + C 6.15354 1.27048 0.05611 0.02149 -0.01067 -0.00406 -1762.74896 782.89024 362.84111 0.00490 0.00000 0.00000 0.00000 + C 4.49375 -0.09109 10.19128 0.00347 0.09244 0.01468 78.51319 757.36238 613.28650 0.00982 0.00000 0.00000 0.00000 + C 7.32532 0.09320 9.86386 0.04729 -0.05412 -0.01084 494.56375 -376.78878 -1603.75563 0.01485 0.00000 0.00000 0.00000 + C 5.27642 1.13826 10.04601 -0.12111 0.06378 0.02643 636.63468 1314.14315 2036.06489 -0.01004 0.00000 0.00000 0.00000 + C 6.61036 1.26355 9.91040 0.02896 0.03248 -0.02105 973.16948 471.90593 -788.41501 0.04038 0.00000 0.00000 0.00000 + C 3.96806 2.40442 -0.09412 0.13614 0.01487 0.00975 -772.13380 906.57470 393.04563 0.00128 0.00000 0.00000 0.00000 + C 6.81102 2.51260 -0.01303 0.03092 -0.00753 0.01640 629.92619 -464.60909 1377.15803 -0.00545 0.00000 0.00000 0.00000 + C 4.72057 3.69009 0.01582 -0.03089 -0.03264 0.00381 -73.35793 -1301.95726 -1043.81180 0.00471 0.00000 0.00000 0.00000 + C 6.10451 3.76151 0.03108 0.06135 -0.02670 0.00546 -1282.51107 1438.83163 -1311.66373 -0.01120 0.00000 0.00000 0.00000 + C 4.48498 2.50330 10.24688 0.06443 -0.05992 -0.02756 586.22353 -245.83639 -309.91651 -0.04114 0.00000 0.00000 0.00000 + C 7.29962 2.51513 9.69444 0.04595 -0.00705 0.04715 1573.10088 -720.78435 1055.26271 -0.04154 0.00000 0.00000 0.00000 + C 5.29980 3.70538 10.24159 -0.05801 -0.03825 -0.03235 2255.97702 -310.11552 -316.14414 0.01538 0.00000 0.00000 0.00000 + C 6.65787 3.78251 9.83091 -0.01282 -0.04009 0.02534 1175.40457 79.91695 -755.93553 0.00947 0.00000 0.00000 0.00000 +32 +time= 46.000 (fs) Energy= -186.43761 (Hartree) Temperature= 1186.335 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.26634 -0.02662 -0.13379 0.06838 0.00617 0.01687 1070.17864 -631.54660 -244.12270 0.01382 0.00000 0.00000 0.00000 + C 2.59374 -0.04438 -0.14772 -0.01714 -0.00494 0.02538 666.47166 -239.20651 -825.10531 -0.00635 0.00000 0.00000 0.00000 + C 0.46833 1.21289 -0.13170 -0.00697 -0.01143 -0.00046 -1424.80782 726.49162 -487.63391 -0.00220 0.00000 0.00000 0.00000 + C 1.86553 1.21271 -0.26041 0.02513 -0.03738 0.01492 69.56250 -1337.43199 1231.78042 -0.01141 0.00000 0.00000 0.00000 + C 0.22629 -0.01471 9.88638 0.03883 -0.01535 0.01188 -190.08224 209.69357 1263.33224 -0.02551 0.00000 0.00000 0.00000 + C 3.03769 0.05913 10.32345 0.01922 -0.01734 -0.01995 1059.44466 -197.46107 -859.09412 -0.03595 0.00000 0.00000 0.00000 + C 0.95911 1.19348 9.93900 -0.04836 0.02124 0.01056 -205.12969 766.78999 -479.69363 0.03907 0.00000 0.00000 0.00000 + C 2.29769 1.31583 10.14282 0.09553 -0.04770 0.00821 -340.76389 -847.17643 810.43782 -0.00488 0.00000 0.00000 0.00000 + C -0.23790 2.42051 0.03695 -0.03850 0.02498 -0.02948 -1139.69443 -1270.39151 -779.13629 0.00835 0.00000 0.00000 0.00000 + C 2.64584 2.39636 -0.21792 -0.08868 0.00875 0.02520 -1160.08373 -211.11984 -1261.19131 0.03956 0.00000 0.00000 0.00000 + C 0.42790 3.64599 -0.10382 0.05572 -0.00522 0.02034 -447.00211 1430.23225 245.18330 -0.00823 0.00000 0.00000 0.00000 + C 1.92333 3.59170 0.01763 -0.04203 0.05466 -0.05661 -1705.39989 -930.39937 -567.00630 -0.03337 0.00000 0.00000 0.00000 + C 0.23913 2.41095 9.95229 -0.00639 0.04313 -0.03019 -244.79315 612.19399 259.04360 -0.01191 0.00000 0.00000 0.00000 + C 3.09413 2.53048 10.15271 -0.00850 -0.03489 0.02822 1203.26425 -452.90867 1442.29332 0.01125 0.00000 0.00000 0.00000 + C 1.01042 3.65050 10.06812 -0.09404 0.01121 -0.01307 37.19368 36.96330 -1078.65973 -0.00777 0.00000 0.00000 0.00000 + C 2.36562 3.69890 10.29657 0.01586 0.04846 -0.01797 105.66726 -449.10976 359.44960 0.03800 0.00000 0.00000 0.00000 + C 3.99194 -0.03902 0.07583 0.02139 0.02519 -0.03504 -1274.99735 1464.07502 397.23752 0.00408 0.00000 0.00000 0.00000 + C 6.93462 0.04365 0.08496 -0.11812 -0.00083 -0.01585 -1594.77883 -37.45271 -114.95458 0.00190 0.00000 0.00000 0.00000 + C 4.76581 1.20157 -0.00197 -0.07046 0.00166 0.00357 385.19349 -547.06386 749.79904 -0.00569 0.00000 0.00000 0.00000 + C 6.13777 1.27744 0.05937 0.04285 -0.01777 -0.00208 -1576.88623 695.79142 326.03291 0.01122 0.00000 0.00000 0.00000 + C 4.49463 -0.08023 10.19765 0.01789 0.07788 0.01345 88.01079 1086.00024 637.64662 0.00594 0.00000 0.00000 0.00000 + C 7.33188 0.08747 9.84829 0.04128 -0.04267 -0.00696 656.65052 -572.98213 -1556.77663 0.01663 0.00000 0.00000 0.00000 + C 5.27756 1.15322 10.06628 -0.10972 0.05667 0.01935 114.08921 1496.21729 2027.31926 -0.00836 0.00000 0.00000 0.00000 + C 6.62071 1.26931 9.90212 0.02029 0.02125 -0.01652 1034.58175 575.75592 -828.48206 0.03382 0.00000 0.00000 0.00000 + C 3.96624 2.41357 -0.09002 0.12605 0.00285 0.00656 -181.56267 915.11251 410.01396 -0.00059 0.00000 0.00000 0.00000 + C 6.81820 2.50791 0.00062 0.01525 0.00150 0.01048 718.58361 -468.64590 1365.29343 -0.00844 0.00000 0.00000 0.00000 + C 4.71863 3.67650 0.00612 -0.04360 -0.00572 0.00705 -193.34107 -1359.62977 -969.57806 0.00430 0.00000 0.00000 0.00000 + C 6.09488 3.77401 0.01892 0.07061 -0.04241 0.00920 -963.60485 1250.33014 -1215.67707 -0.00693 0.00000 0.00000 0.00000 + C 4.49310 2.49857 10.24285 0.06918 -0.05337 -0.02259 812.00113 -472.71121 -403.16399 -0.03378 0.00000 0.00000 0.00000 + C 7.31631 2.50805 9.70629 0.03658 0.00185 0.04180 1668.92041 -708.42038 1185.13723 -0.03506 0.00000 0.00000 0.00000 + C 5.31876 3.70091 10.23731 -0.07416 -0.02513 -0.03174 1895.56912 -446.32509 -428.26307 0.00873 0.00000 0.00000 0.00000 + C 6.66845 3.78165 9.82480 -0.01354 -0.04521 0.02529 1057.54527 -85.66446 -611.46152 0.00979 0.00000 0.00000 0.00000 +32 +time= 47.000 (fs) Energy= -186.45545 (Hartree) Temperature= 1172.332 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.25351 -0.03232 -0.13541 0.02757 0.02029 0.02125 1282.63921 -570.16524 -162.21577 0.01165 0.00000 0.00000 0.00000 + C 2.59933 -0.04683 -0.15448 -0.03157 -0.00702 0.02791 559.04262 -245.17456 -675.33222 -0.00422 0.00000 0.00000 0.00000 + C 0.45463 1.21928 -0.13631 0.00998 -0.02615 -0.00061 -1370.11801 638.44289 -461.17375 -0.00005 0.00000 0.00000 0.00000 + C 1.86719 1.19861 -0.24821 0.01549 -0.02393 0.00969 166.44542 -1409.92874 1220.24621 -0.00963 0.00000 0.00000 0.00000 + C 0.22606 -0.01335 9.89876 0.04277 -0.01280 0.00474 -23.15198 135.90816 1237.78085 -0.02195 0.00000 0.00000 0.00000 + C 3.04845 0.05658 10.31455 0.00942 -0.01859 -0.01544 1075.17094 -255.63022 -889.31929 -0.02931 0.00000 0.00000 0.00000 + C 0.95524 1.20156 9.93491 -0.04094 0.01452 0.01528 -387.34350 807.58037 -409.43303 0.03321 0.00000 0.00000 0.00000 + C 2.29832 1.30594 10.15078 0.09556 -0.03811 0.00568 62.53695 -989.53433 796.39501 -0.00693 0.00000 0.00000 0.00000 + C -0.25018 2.40955 0.02843 -0.02950 0.04546 -0.02567 -1228.13769 -1096.43541 -852.28014 0.00785 0.00000 0.00000 0.00000 + C 2.63136 2.39472 -0.22879 -0.06861 0.00556 0.03003 -1448.77773 -163.74067 -1086.84625 0.03307 0.00000 0.00000 0.00000 + C 0.42592 3.65925 -0.10069 0.05229 -0.02961 0.01848 -197.35469 1326.29667 312.63627 -0.00659 0.00000 0.00000 0.00000 + C 1.90558 3.58513 0.01002 -0.02961 0.05945 -0.05644 -1775.19717 -656.98856 -761.38187 -0.03100 0.00000 0.00000 0.00000 + C 0.23657 2.41844 9.95352 0.00340 0.03672 -0.03003 -256.23919 749.82959 122.84285 -0.00514 0.00000 0.00000 0.00000 + C 3.10512 2.52481 10.16743 -0.01928 -0.03321 0.02534 1099.38247 -566.73424 1471.96058 0.00937 0.00000 0.00000 0.00000 + C 1.00699 3.65129 10.05744 -0.08283 0.01448 -0.00666 -342.47635 79.81732 -1068.54737 -0.00978 0.00000 0.00000 0.00000 + C 2.36725 3.69661 10.29923 0.01779 0.04385 -0.02080 163.24391 -228.51813 266.47186 0.03203 0.00000 0.00000 0.00000 + C 3.98079 -0.02421 0.07817 0.03786 0.00138 -0.03588 -1115.14168 1480.26192 233.55949 0.00114 0.00000 0.00000 0.00000 + C 6.91485 0.04326 0.08324 -0.08631 0.00202 -0.02029 -1976.46926 -38.63657 -171.88623 -0.00589 0.00000 0.00000 0.00000 + C 4.76661 1.19648 0.00524 -0.08517 0.01364 0.00195 80.01135 -508.68116 720.65653 -0.00038 0.00000 0.00000 0.00000 + C 6.12464 1.28328 0.06236 0.05884 -0.02367 -0.00036 -1313.38757 584.08166 298.79863 0.01603 0.00000 0.00000 0.00000 + C 4.49618 -0.06687 10.20420 0.02924 0.06238 0.01194 154.73230 1335.64792 654.67156 0.00214 0.00000 0.00000 0.00000 + C 7.33973 0.08036 9.83334 0.03287 -0.03003 -0.00293 784.31738 -711.05790 -1494.38142 0.01804 0.00000 0.00000 0.00000 + C 5.27423 1.16959 10.08616 -0.09116 0.04821 0.01122 -333.00610 1636.94779 1987.44900 -0.00650 0.00000 0.00000 0.00000 + C 6.63127 1.27559 9.89365 0.00980 0.00824 -0.01144 1056.05809 627.66162 -846.73859 0.02524 0.00000 0.00000 0.00000 + C 3.96959 2.42231 -0.08589 0.10361 -0.00863 0.00267 335.03401 873.47868 412.59194 -0.00280 0.00000 0.00000 0.00000 + C 6.82558 2.50356 0.01390 0.00015 0.00835 0.00468 738.13288 -435.46291 1328.20102 -0.01064 0.00000 0.00000 0.00000 + C 4.71506 3.66346 -0.00273 -0.04762 0.01838 0.00994 -357.15066 -1303.73789 -885.02986 0.00433 0.00000 0.00000 0.00000 + C 6.08863 3.78409 0.00784 0.07248 -0.05544 0.01265 -624.20196 1007.52195 -1108.22177 -0.00287 0.00000 0.00000 0.00000 + C 4.50353 2.49198 10.23814 0.06816 -0.04465 -0.01730 1042.64062 -659.56558 -470.43092 -0.02519 0.00000 0.00000 0.00000 + C 7.33350 2.50145 9.71914 0.02437 0.00994 0.03586 1719.00775 -659.90949 1284.23409 -0.02674 0.00000 0.00000 0.00000 + C 5.33363 3.69570 10.23200 -0.08474 -0.01247 -0.03103 1487.90844 -521.34639 -530.83239 0.00197 0.00000 0.00000 0.00000 + C 6.67786 3.77903 9.82005 -0.01448 -0.04834 0.02532 941.84918 -262.22852 -474.44501 0.00951 0.00000 0.00000 0.00000 +32 +time= 48.000 (fs) Energy= -186.46919 (Hartree) Temperature= 1135.622 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.24034 -0.03687 -0.13608 -0.00934 0.03348 0.02446 1317.05892 -454.92867 -67.28213 0.00929 0.00000 0.00000 0.00000 + C 2.60332 -0.04942 -0.15971 -0.04289 -0.00866 0.02938 399.20329 -258.81377 -523.20560 -0.00240 0.00000 0.00000 0.00000 + C 0.44214 1.22423 -0.14067 0.02476 -0.03876 -0.00042 -1248.64548 495.59631 -436.20517 0.00154 0.00000 0.00000 0.00000 + C 1.86938 1.18438 -0.23634 0.00560 -0.00946 0.00487 218.71247 -1422.19498 1186.64219 -0.00717 0.00000 0.00000 0.00000 + C 0.22756 -0.01258 9.91060 0.04393 -0.00935 -0.00211 149.84529 76.44530 1183.28875 -0.01715 0.00000 0.00000 0.00000 + C 3.05894 0.05343 10.30557 0.00116 -0.01910 -0.01113 1049.09306 -315.03400 -898.39746 -0.02152 0.00000 0.00000 0.00000 + C 0.94995 1.20974 9.93167 -0.02858 0.00811 0.02013 -528.54700 817.82496 -323.75707 0.02557 0.00000 0.00000 0.00000 + C 2.30274 1.29510 10.15850 0.08882 -0.02795 0.00265 442.18855 -1083.66733 771.89065 -0.00860 0.00000 0.00000 0.00000 + C -0.26291 2.40106 0.01938 -0.01867 0.06070 -0.02163 -1273.49201 -848.93945 -904.57398 0.00718 0.00000 0.00000 0.00000 + C 2.61498 2.39341 -0.23781 -0.04533 0.00310 0.03465 -1637.94015 -131.74432 -901.77580 0.02447 0.00000 0.00000 0.00000 + C 0.42617 3.67054 -0.09701 0.04674 -0.04954 0.01598 24.16942 1128.67842 368.23533 -0.00385 0.00000 0.00000 0.00000 + C 1.88769 3.58133 0.00059 -0.01569 0.06041 -0.05508 -1788.47215 -379.49513 -942.54614 -0.02711 0.00000 0.00000 0.00000 + C 0.23429 2.42697 9.95347 0.01405 0.02903 -0.02900 -227.35379 852.55980 -4.91122 0.00251 0.00000 0.00000 0.00000 + C 3.11469 2.51815 10.18229 -0.02693 -0.02991 0.02231 956.72722 -666.32756 1486.17522 0.00665 0.00000 0.00000 0.00000 + C 1.00045 3.65262 10.04712 -0.06665 0.01791 -0.00001 -654.38839 133.12828 -1031.75559 -0.01201 0.00000 0.00000 0.00000 + C 2.36950 3.69622 10.30090 0.01719 0.03637 -0.02375 224.95099 -39.03595 167.22932 0.02508 0.00000 0.00000 0.00000 + C 3.97182 -0.01024 0.07893 0.04876 -0.01930 -0.03612 -896.97944 1397.81102 75.77472 -0.00111 0.00000 0.00000 0.00000 + C 6.89280 0.04298 0.08081 -0.05450 0.00465 -0.02354 -2205.28706 -28.27696 -243.05720 -0.01208 0.00000 0.00000 0.00000 + C 4.76394 1.19225 0.01210 -0.09085 0.02450 0.00067 -266.38318 -423.75292 685.70779 0.00409 0.00000 0.00000 0.00000 + C 6.11464 1.28782 0.06516 0.06746 -0.02834 0.00095 -999.30012 454.41717 279.62127 0.01869 0.00000 0.00000 0.00000 + C 4.49880 -0.05181 10.21084 0.03695 0.04658 0.01024 262.86545 1506.53560 663.69709 -0.00176 0.00000 0.00000 0.00000 + C 7.34842 0.07247 9.81917 0.02307 -0.01766 0.00111 869.58451 -789.29538 -1417.30826 0.01883 0.00000 0.00000 0.00000 + C 5.26744 1.18692 10.10530 -0.06755 0.03749 0.00245 -678.90220 1733.06598 1914.42098 -0.00400 0.00000 0.00000 0.00000 + C 6.64159 1.28182 9.88523 -0.00067 -0.00498 -0.00602 1032.65248 623.38504 -842.30590 0.01529 0.00000 0.00000 0.00000 + C 3.97690 2.43018 -0.08190 0.07373 -0.01973 -0.00153 730.81074 786.95162 398.82888 -0.00469 0.00000 0.00000 0.00000 + C 6.83253 2.49980 0.02659 -0.01410 0.01344 -0.00076 694.89750 -376.12191 1268.09710 -0.01178 0.00000 0.00000 0.00000 + C 4.70979 3.65193 -0.01065 -0.04328 0.03960 0.01229 -526.96362 -1152.55608 -792.52717 0.00458 0.00000 0.00000 0.00000 + C 6.08567 3.79134 -0.00208 0.06744 -0.06602 0.01571 -296.33620 725.23363 -991.58251 0.00035 0.00000 0.00000 0.00000 + C 4.51607 2.48398 10.23303 0.06079 -0.03314 -0.01176 1254.15430 -799.53476 -511.83764 -0.01572 0.00000 0.00000 0.00000 + C 7.35064 2.49564 9.73266 0.00963 0.01662 0.02961 1714.65983 -580.86188 1351.83129 -0.01722 0.00000 0.00000 0.00000 + C 5.34423 3.69029 10.22576 -0.08949 -0.00078 -0.03033 1059.59288 -540.43814 -623.74907 -0.00465 0.00000 0.00000 0.00000 + C 6.68614 3.77462 9.81661 -0.01563 -0.04908 0.02551 827.82389 -440.61396 -344.66269 0.00870 0.00000 0.00000 0.00000 +32 +time= 49.000 (fs) Energy= -186.47812 (Hartree) Temperature= 1072.392 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.22834 -0.03980 -0.13573 -0.03945 0.04365 0.02635 1199.95350 -293.19900 34.89406 0.00695 0.00000 0.00000 0.00000 + C 2.60536 -0.05220 -0.16345 -0.05024 -0.00997 0.03003 203.10065 -277.91415 -373.74176 -0.00104 0.00000 0.00000 0.00000 + C 0.43140 1.22733 -0.14479 0.03606 -0.04756 0.00023 -1073.82404 310.17799 -411.48594 0.00250 0.00000 0.00000 0.00000 + C 1.87166 1.17064 -0.22500 -0.00386 0.00513 0.00050 227.93213 -1374.12211 1134.40577 -0.00422 0.00000 0.00000 0.00000 + C 0.23073 -0.01224 9.92163 0.04223 -0.00512 -0.00858 316.93407 34.28371 1103.27406 -0.01150 0.00000 0.00000 0.00000 + C 3.06884 0.04970 10.29668 -0.00496 -0.01902 -0.00709 990.28039 -372.58067 -888.62794 -0.01316 0.00000 0.00000 0.00000 + C 0.94384 1.21774 9.92944 -0.01301 0.00209 0.02479 -611.14238 800.85314 -223.41725 0.01681 0.00000 0.00000 0.00000 + C 2.31045 1.28380 10.16586 0.07705 -0.01742 -0.00064 771.56729 -1130.21664 735.86192 -0.00975 0.00000 0.00000 0.00000 + C -0.27563 2.39552 0.01002 -0.00581 0.06990 -0.01780 -1271.30024 -554.23987 -936.56017 0.00638 0.00000 0.00000 0.00000 + C 2.59777 2.39229 -0.24489 -0.02253 0.00135 0.03863 -1720.59752 -111.37461 -708.27423 0.01476 0.00000 0.00000 0.00000 + C 0.42827 3.67915 -0.09291 0.03810 -0.06362 0.01298 210.12227 861.75231 410.05790 -0.00062 0.00000 0.00000 0.00000 + C 1.87026 3.58019 -0.01047 -0.00053 0.05804 -0.05263 -1743.16850 -114.33731 -1106.34602 -0.02215 0.00000 0.00000 0.00000 + C 0.23272 2.43614 9.95226 0.02484 0.02052 -0.02726 -157.25009 917.35447 -120.86262 0.01048 0.00000 0.00000 0.00000 + C 3.12260 2.51069 10.19715 -0.03122 -0.02542 0.01907 790.89102 -745.97127 1485.72898 0.00308 0.00000 0.00000 0.00000 + C 0.99163 3.65459 10.03743 -0.04710 0.02121 0.00646 -882.04344 196.85127 -969.35010 -0.01412 0.00000 0.00000 0.00000 + C 2.37230 3.69731 10.30152 0.01482 0.02689 -0.02646 280.28308 109.10770 61.91634 0.01761 0.00000 0.00000 0.00000 + C 3.96535 0.00212 0.07819 0.05362 -0.03677 -0.03597 -647.20608 1235.85237 -73.58713 -0.00276 0.00000 0.00000 0.00000 + C 6.86989 0.04290 0.07758 -0.02503 0.00709 -0.02537 -2290.37309 -7.97001 -322.72315 -0.01598 0.00000 0.00000 0.00000 + C 4.75780 1.18925 0.01857 -0.08710 0.03405 -0.00029 -614.51696 -299.89973 646.92821 0.00735 0.00000 0.00000 0.00000 + C 6.10796 1.29096 0.06782 0.06796 -0.03179 0.00186 -668.38108 313.26988 266.52473 0.01912 0.00000 0.00000 0.00000 + C 4.50276 -0.03578 10.21748 0.04085 0.03088 0.00836 395.09865 1602.14080 664.62894 -0.00595 0.00000 0.00000 0.00000 + C 7.35752 0.06434 9.80590 0.01275 -0.00671 0.00498 909.48207 -812.39889 -1327.09943 0.01875 0.00000 0.00000 0.00000 + C 5.25835 1.20471 10.12338 -0.04078 0.02372 -0.00648 -908.65839 1778.50804 1808.46573 -0.00045 0.00000 0.00000 0.00000 + C 6.65127 1.28748 9.87708 -0.00970 -0.01710 -0.00063 967.51693 565.66961 -815.47103 0.00461 0.00000 0.00000 0.00000 + C 3.98672 2.43678 -0.07822 0.04105 -0.03010 -0.00545 982.24009 660.20103 368.58919 -0.00573 0.00000 0.00000 0.00000 + C 6.83850 2.49680 0.03847 -0.02709 0.01710 -0.00568 596.34074 -299.49977 1188.36486 -0.01175 0.00000 0.00000 0.00000 + C 4.70311 3.64269 -0.01760 -0.03240 0.05781 0.01401 -668.60546 -924.06686 -695.26467 0.00484 0.00000 0.00000 0.00000 + C 6.08559 3.79550 -0.01076 0.05705 -0.07423 0.01832 -7.99355 416.62132 -868.57453 0.00234 0.00000 0.00000 0.00000 + C 4.53029 2.47514 10.22775 0.04716 -0.01831 -0.00607 1422.04076 -884.07780 -527.99941 -0.00572 0.00000 0.00000 0.00000 + C 7.36714 2.49085 9.74654 -0.00691 0.02145 0.02336 1649.53834 -479.11663 1388.80893 -0.00727 0.00000 0.00000 0.00000 + C 5.35060 3.68519 10.21869 -0.08879 0.00968 -0.02967 636.67358 -510.88956 -707.58109 -0.01100 0.00000 0.00000 0.00000 + C 6.69329 3.76852 9.81439 -0.01701 -0.04727 0.02582 715.06526 -610.76880 -221.48317 0.00756 0.00000 0.00000 0.00000 +32 +time= 50.000 (fs) Energy= -186.48242 (Hartree) Temperature= 985.722 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.21866 -0.04080 -0.13435 -0.06171 0.04917 0.02711 968.58734 -100.34778 138.43297 0.00462 0.00000 0.00000 0.00000 + C 2.60525 -0.05520 -0.16575 -0.05329 -0.01089 0.03005 -10.69506 -300.94681 -230.50786 -0.00026 0.00000 0.00000 0.00000 + C 0.42277 1.22834 -0.14864 0.04313 -0.05153 0.00138 -863.73906 100.57955 -385.42021 0.00299 0.00000 0.00000 0.00000 + C 1.87364 1.15795 -0.21433 -0.01235 0.01896 -0.00336 198.56073 -1269.71956 1067.22672 -0.00097 0.00000 0.00000 0.00000 + C 0.23540 -0.01212 9.93164 0.03786 -0.00013 -0.01444 466.87331 11.65052 1001.58205 -0.00538 0.00000 0.00000 0.00000 + C 3.07794 0.04544 10.28806 -0.00854 -0.01844 -0.00342 909.95199 -426.10761 -862.78623 -0.00487 0.00000 0.00000 0.00000 + C 0.93758 1.22535 9.92833 0.00386 -0.00347 0.02890 -625.99472 760.32403 -110.38157 0.00772 0.00000 0.00000 0.00000 + C 2.32079 1.27249 10.17274 0.06220 -0.00681 -0.00385 1033.30781 -1131.07672 688.41465 -0.01033 0.00000 0.00000 0.00000 + C -0.28780 2.39312 0.00051 0.00870 0.07304 -0.01443 -1217.02379 -240.24140 -950.73144 0.00535 0.00000 0.00000 0.00000 + C 2.58071 2.39130 -0.24999 -0.00243 0.00018 0.04169 -1705.92050 -99.17390 -510.16374 0.00489 0.00000 0.00000 0.00000 + C 0.43177 3.68470 -0.08854 0.02587 -0.07096 0.00961 350.02290 554.13264 437.11456 0.00257 0.00000 0.00000 0.00000 + C 1.85387 3.58144 -0.02297 0.01544 0.05283 -0.04924 -1638.90571 125.27413 -1249.75336 -0.01645 0.00000 0.00000 0.00000 + C 0.23224 2.44558 9.95003 0.03475 0.01162 -0.02501 -48.09728 943.59213 -222.70585 0.01804 0.00000 0.00000 0.00000 + C 3.12878 2.50266 10.21186 -0.03245 -0.02022 0.01561 617.50050 -802.37634 1471.55645 -0.00112 0.00000 0.00000 0.00000 + C 0.98146 3.65729 10.02858 -0.02578 0.02408 0.01239 -1017.00247 269.85466 -884.27633 -0.01577 0.00000 0.00000 0.00000 + C 2.37553 3.69942 10.30104 0.01146 0.01636 -0.02867 322.58536 210.23336 -47.86875 0.01009 0.00000 0.00000 0.00000 + C 3.96142 0.01225 0.07606 0.05267 -0.05121 -0.03562 -392.79331 1013.01481 -213.24196 -0.00397 0.00000 0.00000 0.00000 + C 6.84739 0.04311 0.07353 0.00108 0.00901 -0.02589 -2250.92524 20.90643 -404.69336 -0.01748 0.00000 0.00000 0.00000 + C 4.74854 1.18780 0.02463 -0.07504 0.04182 -0.00098 -926.14458 -145.12475 606.32473 0.00944 0.00000 0.00000 0.00000 + C 6.10441 1.29262 0.07040 0.06114 -0.03389 0.00239 -355.18023 166.70316 257.77137 0.01770 0.00000 0.00000 0.00000 + C 4.50810 -0.01950 10.22406 0.04106 0.01552 0.00642 534.72983 1628.12561 657.61268 -0.01039 0.00000 0.00000 0.00000 + C 7.36657 0.05645 9.79364 0.00269 0.00210 0.00874 905.08005 -789.73661 -1226.10238 0.01765 0.00000 0.00000 0.00000 + C 5.24818 1.22236 10.14011 -0.01257 0.00659 -0.01501 -1016.68309 1765.01958 1672.18955 0.00429 0.00000 0.00000 0.00000 + C 6.65996 1.29210 9.86939 -0.01645 -0.02711 0.00439 869.59915 462.59659 -768.19535 -0.00619 0.00000 0.00000 0.00000 + C 3.99759 2.44177 -0.07497 0.00913 -0.03878 -0.00872 1086.82763 499.26153 324.29714 -0.00577 0.00000 0.00000 0.00000 + C 6.84301 2.49467 0.04940 -0.03818 0.01948 -0.00997 451.37046 -212.69082 1093.12343 -0.01064 0.00000 0.00000 0.00000 + C 4.69553 3.63633 -0.02357 -0.01759 0.07249 0.01507 -757.67478 -635.96553 -596.64779 0.00495 0.00000 0.00000 0.00000 + C 6.08780 3.79644 -0.01818 0.04327 -0.07971 0.02052 221.16189 93.64399 -742.09608 0.00305 0.00000 0.00000 0.00000 + C 4.54553 2.46611 10.22255 0.02806 0.00003 -0.00045 1524.29936 -903.54452 -520.08523 0.00441 0.00000 0.00000 0.00000 + C 7.38235 2.48721 9.76052 -0.02395 0.02399 0.01736 1521.16715 -363.93349 1397.72609 0.00242 0.00000 0.00000 0.00000 + C 5.35302 3.68078 10.21085 -0.08350 0.01883 -0.02898 241.90322 -440.93095 -783.29097 -0.01697 0.00000 0.00000 0.00000 + C 6.69933 3.76089 9.81335 -0.01853 -0.04285 0.02611 603.25115 -762.99594 -104.42395 0.00639 0.00000 0.00000 0.00000 +32 +time= 51.000 (fs) Energy= -186.48300 (Hartree) Temperature= 883.469 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.21204 -0.03977 -0.13196 -0.07637 0.04908 0.02702 662.33110 102.86846 238.72988 0.00225 0.00000 0.00000 0.00000 + C 2.60301 -0.05847 -0.16671 -0.05215 -0.01116 0.02958 -223.66721 -326.31321 -95.97775 -0.00003 0.00000 0.00000 0.00000 + C 0.41638 1.22722 -0.15221 0.04592 -0.05036 0.00294 -638.34167 -112.11151 -356.42623 0.00325 0.00000 0.00000 0.00000 + C 1.87501 1.14678 -0.20444 -0.01953 0.03118 -0.00668 136.96345 -1116.54008 988.92235 0.00237 0.00000 0.00000 0.00000 + C 0.24130 -0.01202 9.94047 0.03117 0.00539 -0.01965 590.27758 10.41734 882.84539 0.00078 0.00000 0.00000 0.00000 + C 3.08614 0.04070 10.27982 -0.00949 -0.01736 -0.00014 820.39128 -474.13793 -824.00789 0.00279 0.00000 0.00000 0.00000 + C 0.93186 1.23235 9.92846 0.02038 -0.00841 0.03213 -572.46183 700.17986 12.21912 -0.00094 0.00000 0.00000 0.00000 + C 2.33299 1.26159 10.17905 0.04603 0.00334 -0.00668 1219.84282 -1089.63908 631.16588 -0.01027 0.00000 0.00000 0.00000 + C -0.29888 2.39379 -0.00900 0.02374 0.07077 -0.01153 -1108.15279 67.13758 -950.73367 0.00398 0.00000 0.00000 0.00000 + C 2.56459 2.39038 -0.25311 0.01425 -0.00053 0.04359 -1611.94420 -92.43157 -311.99371 -0.00443 0.00000 0.00000 0.00000 + C 0.43609 3.68705 -0.08405 0.01027 -0.07139 0.00601 432.43389 235.95077 449.08542 0.00532 0.00000 0.00000 0.00000 + C 1.83910 3.58474 -0.03668 0.03135 0.04550 -0.04510 -1477.35192 329.42602 -1371.12369 -0.01035 0.00000 0.00000 0.00000 + C 0.23318 2.45491 9.94694 0.04258 0.00281 -0.02256 94.11576 932.79371 -309.39173 0.02456 0.00000 0.00000 0.00000 + C 3.13327 2.49432 10.22631 -0.03119 -0.01458 0.01196 449.86456 -834.65481 1444.72380 -0.00565 0.00000 0.00000 0.00000 + C 0.97087 3.66079 10.02077 -0.00418 0.02614 0.01751 -1058.52825 349.97163 -780.81587 -0.01665 0.00000 0.00000 0.00000 + C 2.37902 3.70205 10.29945 0.00772 0.00563 -0.03020 348.90364 263.03279 -159.86254 0.00290 0.00000 0.00000 0.00000 + C 3.95985 0.01971 0.07263 0.04681 -0.06243 -0.03512 -157.77797 746.12798 -343.02279 -0.00485 0.00000 0.00000 0.00000 + C 6.82629 0.04366 0.06869 0.02350 0.00978 -0.02540 -2109.76409 55.74252 -483.82683 -0.01687 0.00000 0.00000 0.00000 + C 4.73683 1.18811 0.03028 -0.05712 0.04716 -0.00145 -1170.66021 31.34464 565.55863 0.01063 0.00000 0.00000 0.00000 + C 6.10352 1.29283 0.07292 0.04879 -0.03437 0.00262 -88.49873 20.71216 251.71641 0.01508 0.00000 0.00000 0.00000 + C 4.51477 -0.00359 10.23049 0.03801 0.00079 0.00446 666.83467 1591.34265 643.41055 -0.01486 0.00000 0.00000 0.00000 + C 7.37518 0.04911 9.78247 -0.00644 0.00849 0.01224 860.84264 -733.31331 -1116.49003 0.01548 0.00000 0.00000 0.00000 + C 5.23813 1.23920 10.15521 0.01573 -0.01356 -0.02270 -1005.25944 1684.09879 1510.38876 0.00991 0.00000 0.00000 0.00000 + C 6.66747 1.29536 9.86235 -0.02073 -0.03457 0.00887 750.77568 325.77842 -703.86852 -0.01644 0.00000 0.00000 0.00000 + C 4.00817 2.44491 -0.07228 -0.01955 -0.04434 -0.01115 1057.36603 313.43334 269.66723 -0.00500 0.00000 0.00000 0.00000 + C 6.84572 2.49346 0.05927 -0.04648 0.02050 -0.01364 270.88818 -121.69449 986.73084 -0.00875 0.00000 0.00000 0.00000 + C 4.68771 3.63327 -0.02857 -0.00168 0.08249 0.01550 -782.13141 -306.71795 -499.92459 0.00477 0.00000 0.00000 0.00000 + C 6.09161 3.79413 -0.02433 0.02817 -0.08183 0.02227 381.18514 -231.59559 -614.69607 0.00264 0.00000 0.00000 0.00000 + C 4.56097 2.45762 10.21764 0.00510 0.02130 0.00489 1544.13329 -848.50426 -490.21504 0.01408 0.00000 0.00000 0.00000 + C 7.39568 2.48476 9.77434 -0.03971 0.02416 0.01188 1332.66693 -245.63113 1382.37214 0.01125 0.00000 0.00000 0.00000 + C 5.35194 3.67739 10.20233 -0.07468 0.02656 -0.02821 -107.56424 -338.65125 -851.80705 -0.02235 0.00000 0.00000 0.00000 + C 6.70425 3.75200 9.81341 -0.02013 -0.03608 0.02627 492.28733 -888.42250 6.64762 0.00541 0.00000 0.00000 0.00000 +32 +time= 52.000 (fs) Energy= -186.48139 (Hartree) Temperature= 776.504 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.20887 -0.03684 -0.12863 -0.08439 0.04358 0.02634 316.45158 293.57771 332.91520 -0.00007 0.00000 0.00000 0.00000 + C 2.59882 -0.06198 -0.16643 -0.04745 -0.01062 0.02865 -419.51776 -351.60627 28.44572 -0.00026 0.00000 0.00000 0.00000 + C 0.41222 1.22414 -0.15544 0.04500 -0.04453 0.00475 -416.07551 -307.44149 -323.30195 0.00353 0.00000 0.00000 0.00000 + C 1.87552 1.13753 -0.19541 -0.02509 0.04110 -0.00937 50.45527 -924.85059 903.17260 0.00560 0.00000 0.00000 0.00000 + C 0.24810 -0.01171 9.94799 0.02273 0.01124 -0.02408 680.06244 31.39081 751.38075 0.00657 0.00000 0.00000 0.00000 + C 3.09348 0.03554 10.27206 -0.00815 -0.01582 0.00270 733.34357 -515.50190 -775.33130 0.00936 0.00000 0.00000 0.00000 + C 0.92729 1.23860 9.92986 0.03525 -0.01254 0.03438 -456.57107 624.66685 140.43684 -0.00857 0.00000 0.00000 0.00000 + C 2.34630 1.25148 10.18472 0.02996 0.01250 -0.00895 1331.67162 -1011.24187 566.74734 -0.00957 0.00000 0.00000 0.00000 + C -0.30834 2.39726 -0.01840 0.03776 0.06420 -0.00904 -946.78486 346.98303 -940.20253 0.00221 0.00000 0.00000 0.00000 + C 2.55001 2.38949 -0.25430 0.02748 -0.00087 0.04432 -1458.59371 -89.04519 -118.47280 -0.01262 0.00000 0.00000 0.00000 + C 0.44057 3.68641 -0.07958 -0.00747 -0.06569 0.00241 447.80631 -64.49580 446.45932 0.00737 0.00000 0.00000 0.00000 + C 1.82646 3.58966 -0.05138 0.04602 0.03673 -0.04041 -1263.45110 492.27125 -1470.14717 -0.00422 0.00000 0.00000 0.00000 + C 0.23577 2.46379 9.94313 0.04715 -0.00541 -0.02009 259.30335 888.40009 -381.34542 0.02953 0.00000 0.00000 0.00000 + C 3.13625 2.48588 10.24038 -0.02815 -0.00871 0.00813 297.88062 -843.34292 1406.53377 -0.01015 0.00000 0.00000 0.00000 + C 0.96075 3.66513 10.01414 0.01645 0.02709 0.02164 -1012.14402 433.92018 -663.90575 -0.01651 0.00000 0.00000 0.00000 + C 2.38261 3.70474 10.29673 0.00409 -0.00453 -0.03088 359.03363 269.89475 -271.41839 -0.00366 0.00000 0.00000 0.00000 + C 3.96024 0.02423 0.06799 0.03747 -0.07008 -0.03449 39.39629 451.18344 -463.38644 -0.00549 0.00000 0.00000 0.00000 + C 6.80739 0.04458 0.06313 0.04211 0.00878 -0.02417 -1889.58521 91.62270 -556.77978 -0.01476 0.00000 0.00000 0.00000 + C 4.72353 1.19030 0.03555 -0.03620 0.04924 -0.00177 -1329.92966 218.63820 526.06671 0.01124 0.00000 0.00000 0.00000 + C 6.10465 1.29165 0.07539 0.03319 -0.03304 0.00259 112.48219 -118.40750 247.26466 0.01196 0.00000 0.00000 0.00000 + C 4.52257 0.01141 10.23672 0.03239 -0.01304 0.00243 779.48504 1499.53513 622.96861 -0.01902 0.00000 0.00000 0.00000 + C 7.38301 0.04256 9.77247 -0.01424 0.01247 0.01557 783.61667 -655.50908 -1000.69760 0.01244 0.00000 0.00000 0.00000 + C 5.22931 1.25449 10.16850 0.04251 -0.03521 -0.02921 -882.16975 1529.17566 1329.26043 0.01578 0.00000 0.00000 0.00000 + C 6.67370 1.29704 9.85609 -0.02277 -0.03930 0.01277 622.79163 167.67999 -626.20788 -0.02548 0.00000 0.00000 0.00000 + C 4.01733 2.44607 -0.07019 -0.04353 -0.04536 -0.01269 915.84542 116.84393 208.92319 -0.00376 0.00000 0.00000 0.00000 + C 6.84640 2.49313 0.06800 -0.05118 0.02003 -0.01672 68.26589 -32.22742 873.16930 -0.00640 0.00000 0.00000 0.00000 + C 4.68029 3.63369 -0.03265 0.01296 0.08650 0.01537 -742.20484 42.44683 -407.87869 0.00414 0.00000 0.00000 0.00000 + C 6.09633 3.78867 -0.02922 0.01330 -0.07991 0.02368 471.41400 -545.99817 -488.61030 0.00151 0.00000 0.00000 0.00000 + C 4.57570 2.45050 10.21323 -0.01944 0.04382 0.00968 1472.43942 -712.44796 -441.27101 0.02271 0.00000 0.00000 0.00000 + C 7.40662 2.48341 9.78782 -0.05240 0.02198 0.00709 1093.83273 -134.06488 1347.57700 0.01873 0.00000 0.00000 0.00000 + C 5.34793 3.67527 10.19319 -0.06351 0.03286 -0.02719 -400.71666 -211.90703 -914.05241 -0.02688 0.00000 0.00000 0.00000 + C 6.70807 3.74220 9.81453 -0.02172 -0.02729 0.02617 382.16645 -980.14248 111.68800 0.00472 0.00000 0.00000 0.00000 +32 +time= 53.000 (fs) Energy= -186.47955 (Hartree) Temperature= 677.280 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.20928 -0.03232 -0.12444 -0.08708 0.03381 0.02528 -40.64817 451.63543 419.55962 -0.00220 0.00000 0.00000 0.00000 + C 2.59296 -0.06572 -0.16501 -0.04008 -0.00902 0.02726 -585.90665 -373.99327 141.89961 -0.00074 0.00000 0.00000 0.00000 + C 0.41011 1.21946 -0.15829 0.04121 -0.03511 0.00660 -211.43389 -468.56432 -285.55131 0.00396 0.00000 0.00000 0.00000 + C 1.87499 1.13047 -0.18727 -0.02884 0.04819 -0.01141 -53.20411 -706.54106 813.53526 0.00851 0.00000 0.00000 0.00000 + C 0.25542 -0.01096 9.95410 0.01327 0.01701 -0.02766 732.13209 74.69248 611.45664 0.01168 0.00000 0.00000 0.00000 + C 3.10006 0.03005 10.26487 -0.00513 -0.01377 0.00520 658.32353 -549.34503 -719.75718 0.01452 0.00000 0.00000 0.00000 + C 0.92440 1.24398 9.93257 0.04774 -0.01567 0.03551 -288.73168 538.27856 270.45364 -0.01481 0.00000 0.00000 0.00000 + C 2.36005 1.24245 10.18970 0.01495 0.02011 -0.01054 1375.20431 -902.78261 498.20562 -0.00826 0.00000 0.00000 0.00000 + C -0.31575 2.40310 -0.02762 0.04903 0.05453 -0.00670 -740.63353 584.75085 -922.28415 0.00004 0.00000 0.00000 0.00000 + C 2.53737 2.38861 -0.25363 0.03765 -0.00084 0.04390 -1264.20083 -87.44143 66.36014 -0.01928 0.00000 0.00000 0.00000 + C 0.44449 3.68316 -0.07528 -0.02527 -0.05528 -0.00107 391.97452 -324.55835 430.45928 0.00868 0.00000 0.00000 0.00000 + C 1.81641 3.59577 -0.06686 0.05800 0.02718 -0.03535 -1005.87800 611.37457 -1547.63281 0.00151 0.00000 0.00000 0.00000 + C 0.24011 2.47195 9.93873 0.04766 -0.01270 -0.01775 433.67648 815.46097 -439.99236 0.03263 0.00000 0.00000 0.00000 + C 3.13793 2.47759 10.25396 -0.02402 -0.00279 0.00415 167.65481 -829.75490 1358.15500 -0.01420 0.00000 0.00000 0.00000 + C 0.95187 3.67031 10.00875 0.03507 0.02666 0.02467 -887.78070 517.66801 -538.69023 -0.01528 0.00000 0.00000 0.00000 + C 2.38616 3.70711 10.29293 0.00092 -0.01350 -0.03075 354.74647 236.11983 -379.71083 -0.00939 0.00000 0.00000 0.00000 + C 3.96211 0.02566 0.06224 0.02620 -0.07348 -0.03359 187.54804 143.75395 -575.12428 -0.00592 0.00000 0.00000 0.00000 + C 6.79128 0.04580 0.05691 0.05684 0.00547 -0.02251 -1611.60635 121.58981 -621.71458 -0.01191 0.00000 0.00000 0.00000 + C 4.70955 1.19433 0.04043 -0.01500 0.04730 -0.00198 -1398.65317 403.75272 488.70260 0.01153 0.00000 0.00000 0.00000 + C 6.10704 1.28920 0.07782 0.01655 -0.02981 0.00242 239.25346 -244.26493 243.44572 0.00894 0.00000 0.00000 0.00000 + C 4.53121 0.02501 10.24269 0.02496 -0.02564 0.00032 864.61764 1360.74815 596.86028 -0.02244 0.00000 0.00000 0.00000 + C 7.38982 0.03688 9.76366 -0.02033 0.01433 0.01862 681.27423 -567.69700 -880.45833 0.00882 0.00000 0.00000 0.00000 + C 5.22270 1.26749 10.17986 0.06581 -0.05550 -0.03432 -660.66388 1299.63755 1135.43042 0.02116 0.00000 0.00000 0.00000 + C 6.67865 1.29704 9.85070 -0.02305 -0.04153 0.01610 495.45925 0.20672 -538.79999 -0.03277 0.00000 0.00000 0.00000 + C 4.02421 2.44535 -0.06873 -0.06205 -0.04089 -0.01349 688.27172 -72.04188 145.97741 -0.00241 0.00000 0.00000 0.00000 + C 6.84499 2.49363 0.07556 -0.05169 0.01784 -0.01927 -141.19076 50.01746 755.77171 -0.00390 0.00000 0.00000 0.00000 + C 4.67381 3.63756 -0.03588 0.02471 0.08358 0.01476 -647.42262 387.29924 -322.59592 0.00305 0.00000 0.00000 0.00000 + C 6.10131 3.78031 -0.03287 -0.00016 -0.07341 0.02469 497.64057 -835.42684 -365.33109 0.00014 0.00000 0.00000 0.00000 + C 4.58879 2.44554 10.20946 -0.04286 0.06457 0.01362 1309.51821 -495.47748 -376.94491 0.02970 0.00000 0.00000 0.00000 + C 7.41482 2.48303 9.80080 -0.06049 0.01782 0.00303 820.38731 -38.09256 1298.45002 0.02455 0.00000 0.00000 0.00000 + C 5.34161 3.67459 10.18349 -0.05105 0.03762 -0.02577 -632.65258 -67.75565 -970.50025 -0.03023 0.00000 0.00000 0.00000 + C 6.71080 3.73187 9.81663 -0.02326 -0.01703 0.02564 272.92427 -1033.24898 210.36524 0.00432 0.00000 0.00000 0.00000 +32 +time= 54.000 (fs) Energy= -186.47951 (Hartree) Temperature= 598.021 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.21316 -0.02669 -0.11945 -0.08561 0.02138 0.02385 -388.61923 562.89218 498.30239 -0.00399 0.00000 0.00000 0.00000 + C 2.58581 -0.06962 -0.16257 -0.03092 -0.00627 0.02541 -715.08035 -389.82971 243.79276 -0.00131 0.00000 0.00000 0.00000 + C 0.40977 1.21362 -0.16073 0.03540 -0.02334 0.00832 -34.15977 -584.12637 -243.34354 0.00453 0.00000 0.00000 0.00000 + C 1.87332 1.12573 -0.18004 -0.03066 0.05211 -0.01275 -166.29663 -474.12263 723.21088 0.01091 0.00000 0.00000 0.00000 + C 0.26287 -0.00957 9.95877 0.00357 0.02226 -0.03043 745.43151 139.00832 466.80752 0.01590 0.00000 0.00000 0.00000 + C 3.10608 0.02430 10.25827 -0.00127 -0.01119 0.00741 601.63460 -574.66058 -659.41620 0.01811 0.00000 0.00000 0.00000 + C 0.92359 1.24844 9.93655 0.05731 -0.01762 0.03557 -80.98272 445.82787 398.52019 -0.01946 0.00000 0.00000 0.00000 + C 2.37365 1.23472 10.19399 0.00169 0.02563 -0.01145 1360.07986 -772.52987 428.60915 -0.00652 0.00000 0.00000 0.00000 + C -0.32078 2.41083 -0.03661 0.05615 0.04282 -0.00429 -502.98361 772.05479 -898.72468 -0.00242 0.00000 0.00000 0.00000 + C 2.52693 2.38775 -0.25124 0.04512 -0.00034 0.04241 -1043.67603 -86.03529 239.31987 -0.02416 0.00000 0.00000 0.00000 + C 0.44718 3.67787 -0.07125 -0.04066 -0.04179 -0.00432 268.89086 -529.13352 402.66772 0.00932 0.00000 0.00000 0.00000 + C 1.80923 3.60264 -0.08291 0.06578 0.01734 -0.03015 -717.64408 687.21940 -1605.08168 0.00643 0.00000 0.00000 0.00000 + C 0.24613 2.47914 9.93386 0.04399 -0.01868 -0.01550 601.57956 719.76774 -487.25545 0.03373 0.00000 0.00000 0.00000 + C 3.13855 2.46963 10.26696 -0.01929 0.00316 0.00019 61.84441 -795.57188 1300.61304 -0.01741 0.00000 0.00000 0.00000 + C 0.94489 3.67627 10.00465 0.05081 0.02475 0.02659 -698.20608 596.55795 -409.96299 -0.01313 0.00000 0.00000 0.00000 + C 2.38955 3.70879 10.28811 -0.00167 -0.02074 -0.02982 339.01349 168.88878 -482.56990 -0.01406 0.00000 0.00000 0.00000 + C 3.96494 0.02407 0.05546 0.01448 -0.07204 -0.03231 282.63698 -159.60902 -678.67728 -0.00614 0.00000 0.00000 0.00000 + C 6.77833 0.04717 0.05013 0.06761 -0.00012 -0.02053 -1294.88131 136.94416 -678.16284 -0.00903 0.00000 0.00000 0.00000 + C 4.69572 1.20005 0.04497 0.00443 0.04097 -0.00213 -1382.47132 571.85799 454.05309 0.01164 0.00000 0.00000 0.00000 + C 6.10997 1.28570 0.08022 0.00055 -0.02481 0.00210 292.70196 -350.80557 239.91227 0.00631 0.00000 0.00000 0.00000 + C 4.54039 0.03684 10.24835 0.01653 -0.03666 -0.00190 917.67460 1183.19766 565.55864 -0.02466 0.00000 0.00000 0.00000 + C 7.39545 0.03209 9.75609 -0.02460 0.01444 0.02137 562.21212 -479.00158 -757.36298 0.00495 0.00000 0.00000 0.00000 + C 5.21910 1.27754 10.18921 0.08359 -0.07082 -0.03796 -359.90305 1005.32717 935.33929 0.02531 0.00000 0.00000 0.00000 + C 6.68241 1.29537 9.84626 -0.02212 -0.04157 0.01892 375.62138 -166.81194 -444.54211 -0.03788 0.00000 0.00000 0.00000 + C 4.02822 2.44303 -0.06789 -0.07505 -0.03093 -0.01367 401.06334 -232.54829 83.78924 -0.00122 0.00000 0.00000 0.00000 + C 6.84158 2.49482 0.08193 -0.04779 0.01381 -0.02136 -341.34878 119.03118 636.99030 -0.00152 0.00000 0.00000 0.00000 + C 4.66869 3.64459 -0.03833 0.03294 0.07363 0.01373 -512.64234 702.20095 -245.52988 0.00169 0.00000 0.00000 0.00000 + C 6.10600 3.76946 -0.03533 -0.01172 -0.06234 0.02529 469.73457 -1084.93318 -246.01839 -0.00105 0.00000 0.00000 0.00000 + C 4.59945 2.44346 10.20645 -0.06235 0.07983 0.01663 1065.48898 -208.70355 -301.52127 0.03448 0.00000 0.00000 0.00000 + C 7.42014 2.48339 9.81320 -0.06314 0.01216 -0.00044 532.24476 35.66634 1239.66158 0.02856 0.00000 0.00000 0.00000 + C 5.33357 3.67547 10.17328 -0.03825 0.04078 -0.02384 -803.37125 87.21720 -1021.00610 -0.03207 0.00000 0.00000 0.00000 + C 6.71244 3.72142 9.81965 -0.02463 -0.00586 0.02467 164.41357 -1045.23671 302.02735 0.00416 0.00000 0.00000 0.00000 +32 +time= 55.000 (fs) Energy= -186.48275 (Hartree) Temperature= 547.855 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.22030 -0.02049 -0.11376 -0.08098 0.00811 0.02206 -713.71047 620.29846 568.97286 -0.00534 0.00000 0.00000 0.00000 + C 2.57777 -0.07357 -0.15923 -0.02084 -0.00230 0.02309 -803.17672 -395.16170 333.78343 -0.00183 0.00000 0.00000 0.00000 + C 0.41087 1.20713 -0.16270 0.02827 -0.01060 0.00979 110.19522 -648.31344 -197.35355 0.00515 0.00000 0.00000 0.00000 + C 1.87051 1.12333 -0.17369 -0.03058 0.05284 -0.01345 -281.37207 -239.93983 634.97019 0.01258 0.00000 0.00000 0.00000 + C 0.27009 -0.00735 9.96197 -0.00558 0.02643 -0.03230 721.69381 221.58759 320.43338 0.01912 0.00000 0.00000 0.00000 + C 3.11173 0.01840 10.25231 0.00266 -0.00809 0.00929 565.75547 -590.37709 -595.84535 0.02000 0.00000 0.00000 0.00000 + C 0.92513 1.25196 9.94177 0.06381 -0.01829 0.03459 154.03177 352.07831 521.51587 -0.02245 0.00000 0.00000 0.00000 + C 2.38663 1.22843 10.19760 -0.00944 0.02878 -0.01172 1297.39387 -629.81019 360.63160 -0.00455 0.00000 0.00000 0.00000 + C -0.32329 2.41988 -0.04531 0.05836 0.02982 -0.00169 -251.10677 905.12846 -870.05277 -0.00493 0.00000 0.00000 0.00000 + C 2.51884 2.38692 -0.24726 0.05021 0.00067 0.04000 -808.59629 -83.02345 398.02167 -0.02716 0.00000 0.00000 0.00000 + C 0.44809 3.67117 -0.06760 -0.05134 -0.02670 -0.00734 91.31573 -670.46654 364.75868 0.00949 0.00000 0.00000 0.00000 + C 1.80507 3.60986 -0.09935 0.06806 0.00756 -0.02482 -416.01346 721.98370 -1644.50402 0.01023 0.00000 0.00000 0.00000 + C 0.25361 2.48522 9.92861 0.03666 -0.02295 -0.01323 748.05289 607.74108 -524.77317 0.03292 0.00000 0.00000 0.00000 + C 3.13836 2.46221 10.27931 -0.01430 0.00902 -0.00373 -19.05965 -742.20688 1235.01526 -0.01941 0.00000 0.00000 0.00000 + C 0.94031 3.68293 10.00183 0.06300 0.02137 0.02739 -457.84516 665.81428 -281.83763 -0.01033 0.00000 0.00000 0.00000 + C 2.39270 3.70956 10.28233 -0.00350 -0.02587 -0.02819 314.94048 76.70661 -578.02373 -0.01751 0.00000 0.00000 0.00000 + C 3.96821 0.01965 0.04772 0.00336 -0.06530 -0.03046 326.52222 -441.69444 -774.14389 -0.00614 0.00000 0.00000 0.00000 + C 6.76876 0.04846 0.04287 0.07452 -0.00746 -0.01828 -956.35950 129.48751 -726.20185 -0.00666 0.00000 0.00000 0.00000 + C 4.68278 1.20713 0.04920 0.02073 0.03043 -0.00228 -1294.05394 707.70015 422.31301 0.01159 0.00000 0.00000 0.00000 + C 6.11277 1.28137 0.08258 -0.01359 -0.01846 0.00170 279.93917 -432.82967 236.17916 0.00421 0.00000 0.00000 0.00000 + C 4.54976 0.04659 10.25364 0.00786 -0.04567 -0.00424 937.37018 975.06715 529.05727 -0.02531 0.00000 0.00000 0.00000 + C 7.39979 0.02813 9.74976 -0.02703 0.01327 0.02383 434.35142 -396.34861 -632.52799 0.00111 0.00000 0.00000 0.00000 + C 5.21906 1.28423 10.19656 0.09408 -0.07777 -0.04026 -4.78026 668.66585 734.66143 0.02755 0.00000 0.00000 0.00000 + C 6.68508 1.29212 9.84280 -0.02049 -0.03978 0.02120 267.28985 -325.78048 -345.56174 -0.04050 0.00000 0.00000 0.00000 + C 4.02900 2.43958 -0.06764 -0.08286 -0.01676 -0.01336 78.18034 -345.28336 24.48509 -0.00032 0.00000 0.00000 0.00000 + C 6.83641 2.49651 0.08711 -0.03982 0.00787 -0.02307 -516.47316 168.58908 518.43235 0.00051 0.00000 0.00000 0.00000 + C 4.66515 3.65422 -0.04011 0.03767 0.05750 0.01239 -353.76712 962.97848 -177.63148 0.00031 0.00000 0.00000 0.00000 + C 6.10999 3.75666 -0.03665 -0.02114 -0.04720 0.02540 398.49251 -1280.66695 -131.51514 -0.00169 0.00000 0.00000 0.00000 + C 4.60705 2.44469 10.20426 -0.07565 0.08618 0.01873 759.84617 123.60601 -219.08083 0.03655 0.00000 0.00000 0.00000 + C 7.42265 2.48422 9.82495 -0.06034 0.00552 -0.00339 250.64510 82.82563 1174.62221 0.03078 0.00000 0.00000 0.00000 + C 5.32441 3.67794 10.16263 -0.02582 0.04229 -0.02137 -916.45997 247.08447 -1064.83996 -0.03214 0.00000 0.00000 0.00000 + C 6.71301 3.71126 9.82351 -0.02574 0.00558 0.02323 56.75836 -1015.44017 386.03964 0.00417 0.00000 0.00000 0.00000 +32 +time= 56.000 (fs) Energy= -186.48966 (Hartree) Temperature= 529.788 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.23037 -0.01425 -0.10745 -0.07368 -0.00447 0.01988 -1007.13838 623.88110 631.35006 -0.00623 0.00000 0.00000 0.00000 + C 2.56928 -0.07743 -0.15512 -0.01047 0.00281 0.02034 -849.59301 -385.89260 411.40002 -0.00223 0.00000 0.00000 0.00000 + C 0.41306 1.20053 -0.16419 0.02022 0.00184 0.01100 219.12208 -660.63444 -148.51075 0.00560 0.00000 0.00000 0.00000 + C 1.86659 1.12317 -0.16818 -0.02868 0.05054 -0.01351 -391.65798 -15.35658 550.91033 0.01345 0.00000 0.00000 0.00000 + C 0.27674 -0.00417 9.96372 -0.01338 0.02909 -0.03332 665.24204 317.89545 175.01227 0.02125 0.00000 0.00000 0.00000 + C 3.11723 0.01245 10.24701 0.00596 -0.00460 0.01088 549.90150 -595.30529 -530.28728 0.02025 0.00000 0.00000 0.00000 + C 0.92918 1.25458 9.94813 0.06712 -0.01769 0.03270 404.39805 261.70088 636.71051 -0.02383 0.00000 0.00000 0.00000 + C 2.39861 1.22359 10.20056 -0.01822 0.02936 -0.01140 1198.28620 -484.01760 296.40802 -0.00251 0.00000 0.00000 0.00000 + C -0.32333 2.42971 -0.05367 0.05565 0.01601 0.00112 -3.70571 982.99048 -835.93153 -0.00713 0.00000 0.00000 0.00000 + C 2.51316 2.38616 -0.24185 0.05298 0.00231 0.03676 -567.92522 -76.40875 540.87703 -0.02835 0.00000 0.00000 0.00000 + C 0.44689 3.66370 -0.06442 -0.05585 -0.01102 -0.01018 -120.28232 -746.77235 318.03324 0.00938 0.00000 0.00000 0.00000 + C 1.80385 3.61705 -0.11603 0.06444 -0.00193 -0.01933 -121.69361 718.58114 -1667.39226 0.01271 0.00000 0.00000 0.00000 + C 0.26222 2.49009 9.92307 0.02689 -0.02539 -0.01077 860.88148 486.51751 -553.45704 0.03038 0.00000 0.00000 0.00000 + C 3.13760 2.45550 10.29093 -0.00934 0.01469 -0.00755 -75.92312 -670.91250 1161.98964 -0.02003 0.00000 0.00000 0.00000 + C 0.93849 3.69014 10.00025 0.07107 0.01665 0.02715 -182.00282 720.81260 -157.94326 -0.00720 0.00000 0.00000 0.00000 + C 2.39556 3.70925 10.27568 -0.00447 -0.02874 -0.02592 285.96678 -31.35757 -664.60664 -0.01963 0.00000 0.00000 0.00000 + C 3.97145 0.01280 0.03911 -0.00659 -0.05338 -0.02797 324.73025 -684.57143 -860.68792 -0.00588 0.00000 0.00000 0.00000 + C 6.76266 0.04939 0.03521 0.07747 -0.01558 -0.01575 -610.59757 93.25808 -765.82144 -0.00504 0.00000 0.00000 0.00000 + C 4.67128 1.21510 0.05313 0.03337 0.01672 -0.00253 -1149.55875 797.30323 393.32830 0.01125 0.00000 0.00000 0.00000 + C 6.11489 1.27650 0.08490 -0.02515 -0.01140 0.00120 211.89468 -487.04433 232.02406 0.00256 0.00000 0.00000 0.00000 + C 4.55901 0.05404 10.25851 -0.00039 -0.05223 -0.00663 925.01744 744.83780 487.13773 -0.02427 0.00000 0.00000 0.00000 + C 7.40284 0.02489 9.74470 -0.02772 0.01115 0.02593 304.77449 -324.15250 -506.53240 -0.00248 0.00000 0.00000 0.00000 + C 5.22281 1.28746 10.20193 0.09639 -0.07494 -0.04146 375.24513 323.23058 537.66301 0.02753 0.00000 0.00000 0.00000 + C 6.68680 1.28740 9.84037 -0.01842 -0.03644 0.02305 171.99178 -471.08852 -243.66430 -0.04050 0.00000 0.00000 0.00000 + C 4.02640 2.43561 -0.06795 -0.08588 -0.00037 -0.01262 -260.04604 -396.72146 -30.52644 0.00023 0.00000 0.00000 0.00000 + C 6.82988 2.49844 0.09112 -0.02870 0.00018 -0.02441 -653.00336 192.44039 401.00418 0.00204 0.00000 0.00000 0.00000 + C 4.66330 3.66571 -0.04130 0.03935 0.03673 0.01081 -185.06494 1149.88665 -119.20770 -0.00073 0.00000 0.00000 0.00000 + C 6.11293 3.74255 -0.03687 -0.02844 -0.02895 0.02492 294.38349 -1411.04300 -22.70612 -0.00162 0.00000 0.00000 0.00000 + C 4.61123 2.44935 10.20292 -0.08169 0.08194 0.02008 418.68039 465.73492 -133.09329 0.03575 0.00000 0.00000 0.00000 + C 7.42260 2.48523 9.83600 -0.05293 -0.00150 -0.00597 -4.77898 101.19921 1105.78603 0.03135 0.00000 0.00000 0.00000 + C 5.31463 3.68200 10.15162 -0.01439 0.04204 -0.01838 -977.67824 406.20847 -1101.00286 -0.03032 0.00000 0.00000 0.00000 + C 6.71251 3.70181 9.82813 -0.02644 0.01661 0.02133 -49.86573 -945.19958 461.73678 0.00426 0.00000 0.00000 0.00000 +32 +time= 57.000 (fs) Energy= -186.49942 (Hartree) Temperature= 539.223 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.24299 -0.00846 -0.10060 -0.06394 -0.01505 0.01728 -1262.23493 579.14920 684.88801 -0.00670 0.00000 0.00000 0.00000 + C 2.56072 -0.08101 -0.15035 -0.00050 0.00878 0.01719 -855.69391 -358.02757 476.21610 -0.00247 0.00000 0.00000 0.00000 + C 0.41598 1.19428 -0.16516 0.01155 0.01290 0.01186 291.57647 -624.97723 -97.58409 0.00565 0.00000 0.00000 0.00000 + C 1.86168 1.12507 -0.16345 -0.02511 0.04561 -0.01305 -490.98518 189.79307 472.76536 0.01350 0.00000 0.00000 0.00000 + C 0.28257 0.00005 9.96405 -0.01928 0.02981 -0.03345 582.65714 422.02045 32.77124 0.02224 0.00000 0.00000 0.00000 + C 3.12274 0.00656 10.24237 0.00821 -0.00086 0.01218 550.51291 -588.50725 -463.52463 0.01902 0.00000 0.00000 0.00000 + C 0.93576 1.25636 9.95555 0.06727 -0.01596 0.02994 658.69500 178.93287 741.89481 -0.02374 0.00000 0.00000 0.00000 + C 2.40934 1.22014 10.20294 -0.02455 0.02756 -0.01058 1073.38814 -344.56710 237.67401 -0.00054 0.00000 0.00000 0.00000 + C -0.32111 2.43976 -0.06163 0.04854 0.00173 0.00404 221.62208 1005.78749 -795.61321 -0.00871 0.00000 0.00000 0.00000 + C 2.50987 2.38552 -0.23519 0.05347 0.00453 0.03284 -329.29812 -63.81875 666.59237 -0.02785 0.00000 0.00000 0.00000 + C 0.44348 3.65611 -0.06179 -0.05384 0.00461 -0.01292 -341.13932 -759.46644 263.33607 0.00917 0.00000 0.00000 0.00000 + C 1.80529 3.62385 -0.13277 0.05531 -0.01088 -0.01358 144.22945 680.08617 -1674.33003 0.01382 0.00000 0.00000 0.00000 + C 0.27155 2.49372 9.91734 0.01609 -0.02588 -0.00801 932.90243 362.98222 -573.31687 0.02643 0.00000 0.00000 0.00000 + C 3.13649 2.44967 10.30175 -0.00457 0.01994 -0.01116 -110.47547 -582.80530 1081.85784 -0.01934 0.00000 0.00000 0.00000 + C 0.93963 3.69771 9.99984 0.07469 0.01094 0.02590 113.32037 757.37745 -41.27208 -0.00405 0.00000 0.00000 0.00000 + C 2.39811 3.70779 10.26827 -0.00450 -0.02928 -0.02310 255.63930 -146.29648 -741.02972 -0.02038 0.00000 0.00000 0.00000 + C 3.97430 0.00409 0.02974 -0.01515 -0.03699 -0.02479 284.20313 -871.30417 -937.01885 -0.00530 0.00000 0.00000 0.00000 + C 6.75995 0.04965 0.02724 0.07644 -0.02328 -0.01290 -271.04832 26.24422 -796.76543 -0.00415 0.00000 0.00000 0.00000 + C 4.66163 1.22341 0.05679 0.04207 0.00141 -0.00304 -965.45578 830.87835 366.36353 0.01043 0.00000 0.00000 0.00000 + C 6.11590 1.27137 0.08717 -0.03365 -0.00445 0.00056 101.07297 -512.38746 227.04267 0.00119 0.00000 0.00000 0.00000 + C 4.56785 0.05906 10.26290 -0.00773 -0.05583 -0.00908 883.91748 501.68333 439.56986 -0.02168 0.00000 0.00000 0.00000 + C 7.40463 0.02224 9.74090 -0.02681 0.00843 0.02763 179.57771 -265.18736 -379.92336 -0.00562 0.00000 0.00000 0.00000 + C 5.23030 1.28752 10.20540 0.09078 -0.06331 -0.04162 749.22465 6.20764 347.02077 0.02532 0.00000 0.00000 0.00000 + C 6.68770 1.28142 9.83897 -0.01607 -0.03183 0.02441 90.10258 -598.42367 -139.90107 -0.03798 0.00000 0.00000 0.00000 + C 4.02044 2.43180 -0.06875 -0.08442 0.01574 -0.01138 -596.42203 -381.28514 -80.22541 0.00042 0.00000 0.00000 0.00000 + C 6.82247 2.50028 0.09397 -0.01573 -0.00889 -0.02536 -741.23833 184.92612 285.16380 0.00304 0.00000 0.00000 0.00000 + C 4.66312 3.67821 -0.04200 0.03855 0.01329 0.00907 -17.96510 1249.38657 -70.31878 -0.00118 0.00000 0.00000 0.00000 + C 6.11460 3.72787 -0.03608 -0.03355 -0.00900 0.02386 166.71448 -1467.93387 79.17787 -0.00084 0.00000 0.00000 0.00000 + C 4.61194 2.45712 10.20246 -0.08053 0.06811 0.02076 70.24430 777.39291 -46.08661 0.03227 0.00000 0.00000 0.00000 + C 7.42041 2.48614 9.84635 -0.04221 -0.00833 -0.00831 -218.76257 90.79118 1034.45420 0.03045 0.00000 0.00000 0.00000 + C 5.30469 3.68759 10.14034 -0.00428 0.03988 -0.01499 -994.13402 558.95708 -1128.27582 -0.02672 0.00000 0.00000 0.00000 + C 6.71096 3.69343 9.83342 -0.02650 0.02657 0.01903 -154.74750 -837.60853 528.39743 0.00433 0.00000 0.00000 0.00000 +32 +time= 58.000 (fs) Energy= -186.51037 (Hartree) Temperature= 565.605 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.25772 -0.00350 -0.09331 -0.05163 -0.02297 0.01423 -1472.94139 495.81126 728.68186 -0.00677 0.00000 0.00000 0.00000 + C 2.55247 -0.08410 -0.14508 0.00865 0.01516 0.01371 -824.78430 -308.64750 527.67653 -0.00251 0.00000 0.00000 0.00000 + C 0.41925 1.18879 -0.16562 0.00239 0.02188 0.01249 327.18090 -548.59797 -45.63752 0.00510 0.00000 0.00000 0.00000 + C 1.85595 1.12875 -0.15943 -0.02012 0.03859 -0.01211 -573.90589 367.41583 401.75662 0.01283 0.00000 0.00000 0.00000 + C 0.28739 0.00531 9.96301 -0.02285 0.02833 -0.03275 482.05702 526.63929 -104.04349 0.02204 0.00000 0.00000 0.00000 + C 3.12836 0.00087 10.23841 0.00914 0.00303 0.01319 562.60385 -569.34546 -396.18943 0.01649 0.00000 0.00000 0.00000 + C 0.94483 1.25744 9.96390 0.06431 -0.01327 0.02643 906.11973 107.30961 834.86199 -0.02234 0.00000 0.00000 0.00000 + C 2.41867 1.21795 10.20479 -0.02834 0.02368 -0.00934 932.50512 -219.55869 185.72840 0.00128 0.00000 0.00000 0.00000 + C -0.31701 2.44950 -0.06911 0.03801 -0.01278 0.00692 409.92952 974.07190 -748.50309 -0.00937 0.00000 0.00000 0.00000 + C 2.50887 2.38509 -0.22744 0.05151 0.00721 0.02840 -99.79624 -43.00834 774.20350 -0.02588 0.00000 0.00000 0.00000 + C 0.43801 3.64899 -0.05978 -0.04614 0.01974 -0.01559 -546.34431 -711.55537 200.89378 0.00893 0.00000 0.00000 0.00000 + C 1.80892 3.62995 -0.14942 0.04200 -0.01899 -0.00756 362.94987 609.79690 -1664.84116 0.01362 0.00000 0.00000 0.00000 + C 0.28117 2.49616 9.91150 0.00557 -0.02449 -0.00483 962.21123 244.08316 -583.63136 0.02143 0.00000 0.00000 0.00000 + C 3.13525 2.44488 10.31170 -0.00027 0.02453 -0.01456 -124.77372 -479.52619 995.07429 -0.01759 0.00000 0.00000 0.00000 + C 0.94374 3.70544 10.00049 0.07365 0.00469 0.02368 411.79884 772.57143 65.43020 -0.00112 0.00000 0.00000 0.00000 + C 2.40039 3.70519 10.26021 -0.00348 -0.02747 -0.01984 227.53537 -259.39428 -806.09017 -0.01980 0.00000 0.00000 0.00000 + C 3.97641 -0.00579 0.01972 -0.02225 -0.01745 -0.02099 211.83209 -987.76021 -1001.37786 -0.00437 0.00000 0.00000 0.00000 + C 6.76044 0.04896 0.01906 0.07116 -0.02935 -0.00969 49.33230 -69.14717 -818.30386 -0.00380 0.00000 0.00000 0.00000 + C 4.65405 1.23146 0.06019 0.04681 -0.01348 -0.00393 -757.70948 804.61179 340.01601 0.00895 0.00000 0.00000 0.00000 + C 6.11550 1.26627 0.08938 -0.03890 0.00163 -0.00022 -39.27473 -510.69376 220.65396 -0.00010 0.00000 0.00000 0.00000 + C 4.57604 0.06162 10.26676 -0.01384 -0.05607 -0.01151 818.54923 255.97135 385.92501 -0.01787 0.00000 0.00000 0.00000 + C 7.40527 0.02003 9.73837 -0.02453 0.00536 0.02889 63.95591 -220.78550 -253.16301 -0.00818 0.00000 0.00000 0.00000 + C 5.24119 1.28501 10.20705 0.07837 -0.04605 -0.04078 1088.50150 -250.74324 164.98699 0.02135 0.00000 0.00000 0.00000 + C 6.68792 1.27438 9.83861 -0.01325 -0.02611 0.02520 21.47960 -704.45806 -35.44885 -0.03321 0.00000 0.00000 0.00000 + C 4.01128 2.42877 -0.06998 -0.07851 0.02925 -0.00962 -915.78869 -302.79236 -123.17266 0.00024 0.00000 0.00000 0.00000 + C 6.81470 2.50170 0.09569 -0.00233 -0.01859 -0.02586 -776.49563 141.77454 171.46362 0.00352 0.00000 0.00000 0.00000 + C 4.66451 3.69076 -0.04231 0.03568 -0.01087 0.00728 139.02751 1255.16840 -30.73632 -0.00088 0.00000 0.00000 0.00000 + C 6.11484 3.71339 -0.03435 -0.03631 0.01105 0.02222 24.23583 -1447.91066 172.97890 0.00050 0.00000 0.00000 0.00000 + C 4.60935 2.46736 10.20286 -0.07335 0.04774 0.02082 -258.99833 1023.65268 39.98065 0.02663 0.00000 0.00000 0.00000 + C 7.41660 2.48667 9.85596 -0.02974 -0.01434 -0.01047 -381.51037 53.52696 961.04916 0.02821 0.00000 0.00000 0.00000 + C 5.29496 3.69458 10.12888 0.00427 0.03569 -0.01130 -973.21497 699.15378 -1145.52777 -0.02158 0.00000 0.00000 0.00000 + C 6.70840 3.68646 9.83927 -0.02573 0.03478 0.01646 -256.26735 -697.63410 585.30507 0.00426 0.00000 0.00000 0.00000 +32 +time= 59.000 (fs) Energy= -186.52066 (Hartree) Temperature= 596.160 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.27404 0.00035 -0.08570 -0.03657 -0.02799 0.01074 -1631.93376 385.36974 761.52758 -0.00644 0.00000 0.00000 0.00000 + C 2.54486 -0.08646 -0.13942 0.01647 0.02137 0.01004 -761.18162 -236.41643 565.31263 -0.00234 0.00000 0.00000 0.00000 + C 0.42250 1.18439 -0.16555 -0.00701 0.02836 0.01294 325.60000 -440.79171 6.81822 0.00384 0.00000 0.00000 0.00000 + C 1.84959 1.13386 -0.15605 -0.01403 0.03024 -0.01078 -635.87974 511.52958 338.84346 0.01157 0.00000 0.00000 0.00000 + C 0.29112 0.01155 9.96068 -0.02377 0.02466 -0.03124 372.61770 623.57037 -233.40965 0.02068 0.00000 0.00000 0.00000 + C 3.13417 -0.00451 10.23513 0.00876 0.00678 0.01392 580.35482 -537.43296 -328.79609 0.01293 0.00000 0.00000 0.00000 + C 0.95619 1.25793 9.97304 0.05827 -0.00990 0.02229 1136.20160 49.68167 913.62139 -0.01980 0.00000 0.00000 0.00000 + C 2.42652 1.21679 10.20621 -0.02962 0.01833 -0.00771 785.19172 -115.76872 141.51996 0.00291 0.00000 0.00000 0.00000 + C -0.31151 2.45839 -0.07605 0.02521 -0.02700 0.00955 550.25590 888.55887 -694.43697 -0.00895 0.00000 0.00000 0.00000 + C 2.51000 2.38497 -0.21881 0.04690 0.01017 0.02350 112.93288 -12.24922 863.05790 -0.02263 0.00000 0.00000 0.00000 + C 0.43086 3.64292 -0.05847 -0.03426 0.03390 -0.01810 -714.97340 -606.83870 130.74718 0.00862 0.00000 0.00000 0.00000 + C 1.81413 3.63506 -0.16580 0.02631 -0.02572 -0.00138 521.08612 511.61891 -1638.05469 0.01225 0.00000 0.00000 0.00000 + C 0.29068 2.49752 9.90567 -0.00360 -0.02156 -0.00122 951.67259 136.14944 -582.99260 0.01575 0.00000 0.00000 0.00000 + C 3.13403 2.44124 10.32072 0.00336 0.02808 -0.01759 -121.56993 -363.33891 901.73702 -0.01510 0.00000 0.00000 0.00000 + C 0.95071 3.71309 10.00209 0.06810 -0.00159 0.02057 696.86995 765.00314 159.51967 0.00145 0.00000 0.00000 0.00000 + C 2.40244 3.70157 10.25162 -0.00139 -0.02361 -0.01622 205.55500 -362.09246 -858.79931 -0.01802 0.00000 0.00000 0.00000 + C 3.97756 -0.01603 0.00920 -0.02768 0.00336 -0.01673 114.12228 -1024.60583 -1052.02171 -0.00307 0.00000 0.00000 0.00000 + C 6.76381 0.04710 0.01076 0.06140 -0.03299 -0.00608 336.79629 -186.01275 -829.35244 -0.00364 0.00000 0.00000 0.00000 + C 4.64864 1.23868 0.06332 0.04761 -0.02606 -0.00529 -541.36650 722.08444 312.44304 0.00671 0.00000 0.00000 0.00000 + C 6.11354 1.26140 0.09150 -0.04083 0.00619 -0.00125 -195.98552 -486.48143 212.26875 -0.00147 0.00000 0.00000 0.00000 + C 4.58338 0.06181 10.27002 -0.01849 -0.05262 -0.01382 734.11992 19.33137 325.98787 -0.01335 0.00000 0.00000 0.00000 + C 7.40489 0.01811 9.73710 -0.02109 0.00218 0.02974 -37.92608 -191.38793 -126.90170 -0.01010 0.00000 0.00000 0.00000 + C 5.25488 1.28072 10.20699 0.06066 -0.02696 -0.03882 1369.41894 -429.23843 -6.29086 0.01624 0.00000 0.00000 0.00000 + C 6.68759 1.26651 9.83930 -0.00984 -0.01944 0.02535 -33.07488 -786.27736 68.29360 -0.02655 0.00000 0.00000 0.00000 + C 3.99925 2.42703 -0.07156 -0.06792 0.03843 -0.00720 -1203.20940 -173.50498 -157.88443 -0.00025 0.00000 0.00000 0.00000 + C 6.80711 2.50232 0.09629 0.01010 -0.02796 -0.02595 -759.20004 61.33642 60.59614 0.00353 0.00000 0.00000 0.00000 + C 4.66730 3.70244 -0.04231 0.03087 -0.03369 0.00548 279.23269 1167.72428 0.02729 0.00013 0.00000 0.00000 0.00000 + C 6.11360 3.69986 -0.03178 -0.03653 0.02939 0.02015 -124.15288 -1353.09355 257.44448 0.00215 0.00000 0.00000 0.00000 + C 4.60387 2.47918 10.20410 -0.06173 0.02479 0.02015 -548.10854 1182.34775 123.32155 0.01954 0.00000 0.00000 0.00000 + C 7.41171 2.48661 9.86481 -0.01690 -0.01898 -0.01247 -489.18551 -6.57521 885.52202 0.02476 0.00000 0.00000 0.00000 + C 5.28574 3.70278 10.11736 0.01111 0.02927 -0.00738 -922.31289 820.06380 -1151.80992 -0.01531 0.00000 0.00000 0.00000 + C 6.70488 3.68113 9.84559 -0.02391 0.04068 0.01366 -351.96772 -532.26319 632.14064 0.00396 0.00000 0.00000 0.00000 +32 +time= 60.000 (fs) Energy= -186.52877 (Hartree) Temperature= 619.785 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.29135 0.00295 -0.07788 -0.01870 -0.03032 0.00690 -1730.72328 259.57148 782.02776 -0.00564 0.00000 0.00000 0.00000 + C 2.53816 -0.08789 -0.13354 0.02252 0.02673 0.00615 -670.76942 -142.18980 588.98208 -0.00189 0.00000 0.00000 0.00000 + C 0.42537 1.18127 -0.16496 -0.01627 0.03241 0.01322 287.06338 -311.82205 59.43705 0.00188 0.00000 0.00000 0.00000 + C 1.84285 1.14005 -0.15320 -0.00728 0.02124 -0.00914 -673.48259 618.90372 284.69511 0.00985 0.00000 0.00000 0.00000 + C 0.29376 0.01860 9.95714 -0.02213 0.01899 -0.02890 264.40280 704.79518 -353.25686 0.01823 0.00000 0.00000 0.00000 + C 3.14015 -0.00944 10.23251 0.00715 0.01024 0.01432 598.20697 -493.33266 -261.89996 0.00863 0.00000 0.00000 0.00000 + C 0.96957 1.25801 9.98280 0.04924 -0.00618 0.01752 1338.54140 7.85473 976.45003 -0.01632 0.00000 0.00000 0.00000 + C 2.43293 1.21641 10.20727 -0.02837 0.01215 -0.00576 640.52057 -37.60886 105.92864 0.00432 0.00000 0.00000 0.00000 + C -0.30515 2.46590 -0.08240 0.01140 -0.04029 0.01180 636.02032 751.35103 -634.10914 -0.00748 0.00000 0.00000 0.00000 + C 2.51301 2.38526 -0.20949 0.03938 0.01309 0.01825 300.41745 29.53316 932.38162 -0.01822 0.00000 0.00000 0.00000 + C 0.42254 3.63842 -0.05794 -0.02012 0.04632 -0.02035 -832.48506 -450.19731 53.18209 0.00812 0.00000 0.00000 0.00000 + C 1.82026 3.63898 -0.18173 0.01016 -0.03039 0.00489 612.19641 391.20916 -1593.22621 0.00982 0.00000 0.00000 0.00000 + C 0.29976 2.49796 9.89997 -0.01077 -0.01747 0.00281 907.82179 44.18144 -569.92817 0.00973 0.00000 0.00000 0.00000 + C 3.13299 2.43886 10.32875 0.00614 0.03030 -0.02029 -104.14215 -237.88999 802.57372 -0.01223 0.00000 0.00000 0.00000 + C 0.96024 3.72044 10.00447 0.05830 -0.00743 0.01666 952.72162 735.02057 238.50597 0.00359 0.00000 0.00000 0.00000 + C 2.40438 3.69710 10.24264 0.00179 -0.01798 -0.01229 193.58794 -447.12338 -898.32207 -0.01524 0.00000 0.00000 0.00000 + C 3.97753 -0.02583 -0.00167 -0.03106 0.02330 -0.01221 -2.06272 -979.47877 -1087.68292 -0.00157 0.00000 0.00000 0.00000 + C 6.76957 0.04396 0.00248 0.04701 -0.03388 -0.00209 576.42382 -314.62640 -828.48766 -0.00332 0.00000 0.00000 0.00000 + C 4.64533 1.24462 0.06613 0.04454 -0.03495 -0.00714 -330.90225 593.82337 281.46108 0.00377 0.00000 0.00000 0.00000 + C 6.10998 1.25694 0.09351 -0.03950 0.00884 -0.00255 -356.20208 -446.37609 200.80694 -0.00297 0.00000 0.00000 0.00000 + C 4.58974 0.05986 10.27262 -0.02163 -0.04551 -0.01596 636.30273 -195.49188 259.84724 -0.00854 0.00000 0.00000 0.00000 + C 7.40367 0.01635 9.73708 -0.01672 -0.00095 0.03012 -122.61597 -176.64999 -1.79984 -0.01138 0.00000 0.00000 0.00000 + C 5.27062 1.27546 10.20535 0.03915 -0.00935 -0.03565 1574.31804 -525.83623 -164.00147 0.01056 0.00000 0.00000 0.00000 + C 6.68687 1.25810 9.84099 -0.00557 -0.01209 0.02480 -72.09319 -841.30169 169.54283 -0.01840 0.00000 0.00000 0.00000 + C 3.98482 2.42691 -0.07338 -0.05248 0.04247 -0.00413 -1442.76759 -11.75044 -182.19151 -0.00094 0.00000 0.00000 0.00000 + C 6.80016 2.50177 0.09583 0.02044 -0.03582 -0.02562 -694.75857 -54.38946 -46.74869 0.00311 0.00000 0.00000 0.00000 + C 4.67126 3.71238 -0.04208 0.02396 -0.05315 0.00382 396.34597 994.72678 22.47921 0.00165 0.00000 0.00000 0.00000 + C 6.11091 3.68794 -0.02846 -0.03390 0.04444 0.01780 -269.06290 -1191.92015 331.74171 0.00383 0.00000 0.00000 0.00000 + C 4.59604 2.49165 10.20611 -0.04722 0.00265 0.01868 -782.58810 1246.93942 201.70403 0.01171 0.00000 0.00000 0.00000 + C 7.40628 2.48577 9.87289 -0.00482 -0.02175 -0.01432 -542.98043 -83.64847 807.73787 0.02022 0.00000 0.00000 0.00000 + C 5.27725 3.71192 10.10590 0.01628 0.02059 -0.00335 -848.77192 914.05394 -1146.34124 -0.00830 0.00000 0.00000 0.00000 + C 6.70050 3.67763 9.85227 -0.02086 0.04382 0.01076 -438.48300 -350.33036 668.51076 0.00340 0.00000 0.00000 0.00000 +32 +time= 61.000 (fs) Energy= -186.53367 (Hartree) Temperature= 628.816 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.30895 0.00424 -0.06999 0.00180 -0.03036 0.00280 -1760.06672 128.88366 789.13574 -0.00426 0.00000 0.00000 0.00000 + C 2.53255 -0.08818 -0.12755 0.02647 0.03059 0.00218 -560.74412 -29.33461 598.23802 -0.00115 0.00000 0.00000 0.00000 + C 0.42750 1.17955 -0.16384 -0.02481 0.03423 0.01341 212.90896 -171.20642 111.90254 -0.00058 0.00000 0.00000 0.00000 + C 1.83600 1.14694 -0.15080 -0.00034 0.01223 -0.00728 -684.92744 688.72551 239.85229 0.00780 0.00000 0.00000 0.00000 + C 0.29543 0.02623 9.95253 -0.01810 0.01181 -0.02580 166.96682 763.10601 -461.38904 0.01482 0.00000 0.00000 0.00000 + C 3.14626 -0.01382 10.23054 0.00451 0.01322 0.01442 611.12796 -438.17777 -196.22990 0.00393 0.00000 0.00000 0.00000 + C 0.98460 1.25784 9.99302 0.03741 -0.00245 0.01224 1503.04321 -17.58780 1021.59434 -0.01210 0.00000 0.00000 0.00000 + C 2.43800 1.21654 10.20807 -0.02473 0.00584 -0.00349 507.44149 12.94993 79.72506 0.00557 0.00000 0.00000 0.00000 + C -0.29850 2.47157 -0.08808 -0.00220 -0.05150 0.01363 665.25092 566.64563 -568.64550 -0.00517 0.00000 0.00000 0.00000 + C 2.51754 2.38608 -0.19967 0.02883 0.01567 0.01277 452.85798 82.09776 981.68666 -0.01281 0.00000 0.00000 0.00000 + C 0.41362 3.63593 -0.05825 -0.00565 0.05593 -0.02226 -891.98656 -249.07059 -31.11153 0.00726 0.00000 0.00000 0.00000 + C 1.82663 3.64154 -0.19703 -0.00488 -0.03238 0.01101 637.01843 256.66180 -1529.91005 0.00647 0.00000 0.00000 0.00000 + C 0.30815 2.49768 9.89455 -0.01575 -0.01272 0.00710 839.27993 -28.28032 -542.87224 0.00365 0.00000 0.00000 0.00000 + C 3.13223 2.43778 10.33573 0.00790 0.03091 -0.02260 -76.27156 -107.85093 698.21520 -0.00924 0.00000 0.00000 0.00000 + C 0.97189 3.72729 10.00747 0.04487 -0.01244 0.01202 1164.66700 684.76002 300.13843 0.00536 0.00000 0.00000 0.00000 + C 2.40634 3.69202 10.23340 0.00598 -0.01097 -0.00814 195.64950 -508.34937 -923.91085 -0.01170 0.00000 0.00000 0.00000 + C 3.97625 -0.03441 -0.01275 -0.03192 0.04027 -0.00761 -128.69409 -857.88798 -1107.82212 -0.00009 0.00000 0.00000 0.00000 + C 6.77710 0.03951 -0.00566 0.02820 -0.03212 0.00221 752.52720 -444.29114 -814.38382 -0.00257 0.00000 0.00000 0.00000 + C 4.64393 1.24897 0.06858 0.03792 -0.03975 -0.00943 -140.27417 435.18538 244.87119 0.00031 0.00000 0.00000 0.00000 + C 6.10491 1.25296 0.09536 -0.03521 0.00956 -0.00409 -507.65280 -398.21730 185.13472 -0.00451 0.00000 0.00000 0.00000 + C 4.59505 0.05610 10.27450 -0.02339 -0.03502 -0.01786 530.81490 -375.82666 187.88191 -0.00384 0.00000 0.00000 0.00000 + C 7.40179 0.01459 9.73829 -0.01170 -0.00383 0.03006 -187.47967 -175.73687 121.26573 -0.01205 0.00000 0.00000 0.00000 + C 5.28754 1.26997 10.20230 0.01521 0.00496 -0.03129 1691.29164 -549.70572 -304.80538 0.00476 0.00000 0.00000 0.00000 + C 6.68594 1.24942 9.84365 -0.00027 -0.00423 0.02349 -92.87688 -867.80498 266.26060 -0.00921 0.00000 0.00000 0.00000 + C 3.96864 2.42853 -0.07532 -0.03232 0.04146 -0.00041 -1617.69014 161.76263 -193.92251 -0.00164 0.00000 0.00000 0.00000 + C 6.79424 2.49978 0.09433 0.02784 -0.04110 -0.02497 -592.57347 -199.01466 -149.80908 0.00231 0.00000 0.00000 0.00000 + C 4.67610 3.71989 -0.04171 0.01471 -0.06759 0.00232 483.32276 750.95770 37.60717 0.00334 0.00000 0.00000 0.00000 + C 6.10691 3.67815 -0.02450 -0.02823 0.05476 0.01533 -400.04603 -978.35726 395.50408 0.00529 0.00000 0.00000 0.00000 + C 4.58650 2.50389 10.20884 -0.03103 -0.01633 0.01643 -953.93713 1223.93239 272.56050 0.00371 0.00000 0.00000 0.00000 + C 7.40080 2.48407 9.88017 0.00576 -0.02233 -0.01597 -547.91913 -170.08048 727.57764 0.01474 0.00000 0.00000 0.00000 + C 5.26965 3.72165 10.09461 0.01982 0.00974 0.00075 -759.35578 973.23582 -1128.74787 -0.00097 0.00000 0.00000 0.00000 + C 6.69538 3.67601 9.85922 -0.01653 0.04397 0.00777 -511.67300 -162.12339 694.40809 0.00256 0.00000 0.00000 0.00000 +32 +time= 62.000 (fs) Energy= -186.53485 (Hartree) Temperature= 619.166 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.32606 0.00425 -0.06217 0.02417 -0.02864 -0.00140 -1711.17055 1.80574 782.08959 -0.00227 0.00000 0.00000 0.00000 + C 2.52815 -0.08722 -0.12162 0.02812 0.03248 -0.00189 -439.39616 96.33568 593.19619 -0.00014 0.00000 0.00000 0.00000 + C 0.42857 1.17928 -0.16219 -0.03195 0.03414 0.01352 106.47626 -27.32072 164.21772 -0.00324 0.00000 0.00000 0.00000 + C 1.82930 1.15416 -0.14875 0.00635 0.00386 -0.00533 -670.15849 722.42345 204.59147 0.00551 0.00000 0.00000 0.00000 + C 0.29632 0.03416 9.94697 -0.01213 0.00373 -0.02200 89.04240 793.35705 -555.74190 0.01063 0.00000 0.00000 0.00000 + C 3.15241 -0.01756 10.22922 0.00114 0.01560 0.01417 615.09133 -373.82666 -132.53987 -0.00088 0.00000 0.00000 0.00000 + C 1.00081 1.25757 10.00349 0.02307 0.00096 0.00657 1620.37521 -27.19203 1047.66783 -0.00739 0.00000 0.00000 0.00000 + C 2.44195 1.21691 10.20870 -0.01891 0.00002 -0.00100 394.41018 36.51090 63.73389 0.00664 0.00000 0.00000 0.00000 + C -0.29209 2.47500 -0.09308 -0.01446 -0.05939 0.01504 640.54645 342.83321 -499.35874 -0.00237 0.00000 0.00000 0.00000 + C 2.52313 2.38753 -0.18957 0.01521 0.01758 0.00717 559.92237 144.17278 1010.84189 -0.00655 0.00000 0.00000 0.00000 + C 0.40468 3.63578 -0.05946 0.00752 0.06159 -0.02376 -894.01511 -14.66385 -121.17483 0.00585 0.00000 0.00000 0.00000 + C 1.83265 3.64273 -0.21152 -0.01775 -0.03122 0.01685 602.02974 118.28929 -1448.64304 0.00239 0.00000 0.00000 0.00000 + C 0.31571 2.49688 9.88954 -0.01860 -0.00780 0.01156 755.08366 -79.59755 -500.89854 -0.00228 0.00000 0.00000 0.00000 + C 3.13180 2.43799 10.34162 0.00865 0.02977 -0.02452 -42.22995 20.99481 589.56565 -0.00636 0.00000 0.00000 0.00000 + C 0.98509 3.73346 10.01090 0.02864 -0.01644 0.00688 1320.46318 617.74785 342.31503 0.00677 0.00000 0.00000 0.00000 + C 2.40849 3.68660 10.22405 0.01093 -0.00302 -0.00393 215.44706 -541.17757 -935.20440 -0.00764 0.00000 0.00000 0.00000 + C 3.97369 -0.04114 -0.02388 -0.02985 0.05268 -0.00301 -256.08404 -673.11302 -1112.59148 0.00113 0.00000 0.00000 0.00000 + C 6.78560 0.03386 -0.01352 0.00568 -0.02816 0.00667 849.95685 -565.02363 -785.95233 -0.00125 0.00000 0.00000 0.00000 + C 4.64411 1.25159 0.07059 0.02829 -0.04069 -0.01200 17.94832 262.49405 200.70495 -0.00337 0.00000 0.00000 0.00000 + C 6.09851 1.24946 0.09701 -0.02831 0.00861 -0.00587 -639.54411 -349.75176 164.21900 -0.00592 0.00000 0.00000 0.00000 + C 4.59928 0.05100 10.27561 -0.02406 -0.02188 -0.01940 422.71437 -510.02435 110.64563 0.00055 0.00000 0.00000 0.00000 + C 7.39948 0.01272 9.74071 -0.00624 -0.00630 0.02960 -230.86202 -187.25815 241.40042 -0.01218 0.00000 0.00000 0.00000 + C 5.30467 1.26480 10.19805 -0.00985 0.01521 -0.02587 1713.50403 -516.45391 -425.30089 -0.00081 0.00000 0.00000 0.00000 + C 6.68502 1.24078 9.84722 0.00601 0.00376 0.02150 -91.82234 -864.59540 356.12070 0.00057 0.00000 0.00000 0.00000 + C 3.95153 2.43181 -0.07723 -0.00810 0.03638 0.00375 -1711.59194 327.31919 -190.87939 -0.00215 0.00000 0.00000 0.00000 + C 6.78959 2.49616 0.09185 0.03197 -0.04302 -0.02405 -464.84137 -362.23057 -248.13062 0.00117 0.00000 0.00000 0.00000 + C 4.68142 3.72446 -0.04124 0.00291 -0.07582 0.00093 531.99125 457.07241 46.35529 0.00486 0.00000 0.00000 0.00000 + C 6.10185 3.67084 -0.02002 -0.01962 0.05959 0.01287 -505.96917 -731.54533 448.95353 0.00634 0.00000 0.00000 0.00000 + C 4.57592 2.51517 10.21217 -0.01414 -0.03108 0.01342 -1058.23582 1128.33318 333.42568 -0.00394 0.00000 0.00000 0.00000 + C 7.39568 2.48150 9.88662 0.01443 -0.02074 -0.01732 -511.48343 -257.30570 645.33248 0.00858 0.00000 0.00000 0.00000 + C 5.26305 3.73155 10.08363 0.02200 -0.00285 0.00481 -660.45434 990.04693 -1098.89893 0.00627 0.00000 0.00000 0.00000 + C 6.68971 3.67622 9.86632 -0.01106 0.04114 0.00481 -567.14381 21.34366 709.93801 0.00148 0.00000 0.00000 0.00000 +32 +time= 63.000 (fs) Energy= -186.53225 (Hartree) Temperature= 589.834 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.34184 0.00310 -0.05456 0.04714 -0.02564 -0.00542 -1578.02726 -115.46845 760.86687 0.00033 0.00000 0.00000 0.00000 + C 2.52500 -0.08494 -0.11588 0.02751 0.03220 -0.00605 -315.51236 227.35806 573.75943 0.00106 0.00000 0.00000 0.00000 + C 0.42830 1.18041 -0.16003 -0.03702 0.03244 0.01350 -26.43207 112.97544 216.41437 -0.00572 0.00000 0.00000 0.00000 + C 1.82299 1.16140 -0.14697 0.01227 -0.00346 -0.00335 -630.76197 723.79014 178.84165 0.00306 0.00000 0.00000 0.00000 + C 0.29670 0.04209 9.94063 -0.00481 -0.00464 -0.01762 37.58838 792.74423 -634.54528 0.00591 0.00000 0.00000 0.00000 + C 3.15849 -0.02058 10.22850 -0.00262 0.01733 0.01361 607.46810 -302.51050 -71.72093 -0.00554 0.00000 0.00000 0.00000 + C 1.01763 1.25734 10.01403 0.00679 0.00383 0.00057 1682.40302 -22.73018 1053.76900 -0.00247 0.00000 0.00000 0.00000 + C 2.44504 1.21726 10.20929 -0.01130 -0.00477 0.00167 309.12071 35.87610 58.54325 0.00751 0.00000 0.00000 0.00000 + C -0.28641 2.47593 -0.09735 -0.02449 -0.06273 0.01609 568.55709 92.87908 -427.65512 0.00051 0.00000 0.00000 0.00000 + C 2.52924 2.38966 -0.17936 -0.00103 0.01856 0.00162 610.96577 213.24513 1020.15856 0.00029 0.00000 0.00000 0.00000 + C 0.39623 3.63816 -0.06162 0.01833 0.06219 -0.02482 -845.36828 237.72111 -215.86996 0.00376 0.00000 0.00000 0.00000 + C 1.83782 3.64261 -0.22502 -0.02791 -0.02678 0.02240 517.33551 -11.88275 -1350.54359 -0.00218 0.00000 0.00000 0.00000 + C 0.32234 2.49578 9.88510 -0.01957 -0.00313 0.01599 663.84455 -109.95859 -443.39335 -0.00789 0.00000 0.00000 0.00000 + C 3.13174 2.43942 10.34640 0.00853 0.02684 -0.02601 -5.97166 142.41088 477.59214 -0.00371 0.00000 0.00000 0.00000 + C 0.99920 3.73884 10.01454 0.01072 -0.01932 0.00140 1411.29601 538.09945 363.77428 0.00788 0.00000 0.00000 0.00000 + C 2.41105 3.68118 10.21473 0.01623 0.00538 0.00025 255.88927 -542.72119 -932.45164 -0.00333 0.00000 0.00000 0.00000 + C 3.96996 -0.04558 -0.03490 -0.02474 0.05962 0.00145 -373.14272 -444.01436 -1102.50372 0.00189 0.00000 0.00000 0.00000 + C 6.79416 0.02717 -0.02095 -0.01910 -0.02271 0.01104 856.20144 -669.00724 -742.79321 0.00059 0.00000 0.00000 0.00000 + C 4.64544 1.25250 0.07207 0.01650 -0.03864 -0.01461 133.37489 90.67015 147.74853 -0.00693 0.00000 0.00000 0.00000 + C 6.09108 1.24638 0.09838 -0.01942 0.00638 -0.00783 -742.64204 -307.50371 137.07344 -0.00700 0.00000 0.00000 0.00000 + C 4.60243 0.04511 10.27590 -0.02385 -0.00716 -0.02057 315.76042 -589.41553 29.17069 0.00454 0.00000 0.00000 0.00000 + C 7.39697 0.01062 9.74429 -0.00061 -0.00811 0.02875 -251.79926 -209.29089 357.88753 -0.01185 0.00000 0.00000 0.00000 + C 5.32106 1.26036 10.19282 -0.03471 0.02171 -0.01973 1638.91280 -443.87113 -522.54948 -0.00590 0.00000 0.00000 0.00000 + C 6.68437 1.23246 9.85159 0.01291 0.01155 0.01893 -65.40956 -831.92992 437.16692 0.01034 0.00000 0.00000 0.00000 + C 3.93442 2.43650 -0.07895 0.01892 0.02847 0.00807 -1710.55998 469.68035 -171.55568 -0.00227 0.00000 0.00000 0.00000 + C 6.78634 2.49085 0.08843 0.03289 -0.04133 -0.02287 -324.69268 -531.08145 -341.45842 -0.00024 0.00000 0.00000 0.00000 + C 4.68675 3.72584 -0.04075 -0.01110 -0.07745 -0.00034 533.25005 137.58291 49.38446 0.00594 0.00000 0.00000 0.00000 + C 6.09609 3.66611 -0.01509 -0.00862 0.05884 0.01045 -576.15850 -473.02081 492.80030 0.00692 0.00000 0.00000 0.00000 + C 4.56497 2.52496 10.21599 0.00274 -0.04148 0.00984 -1094.96629 978.55755 381.86827 -0.01083 0.00000 0.00000 0.00000 + C 7.39126 2.47813 9.89224 0.02112 -0.01709 -0.01834 -442.22287 -337.07129 561.71572 0.00208 0.00000 0.00000 0.00000 + C 5.25748 3.74114 10.07305 0.02303 -0.01640 0.00873 -557.20672 958.59296 -1057.10671 0.01305 0.00000 0.00000 0.00000 + C 6.68370 3.67812 9.87347 -0.00466 0.03559 0.00192 -601.09380 189.29443 715.61170 0.00021 0.00000 0.00000 0.00000 +32 +time= 64.000 (fs) Energy= -186.52641 (Hartree) Temperature= 542.975 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.35543 0.00091 -0.04729 0.06865 -0.02162 -0.00911 -1359.31860 -218.76858 726.55752 0.00333 0.00000 0.00000 0.00000 + C 2.52302 -0.08138 -0.11048 0.02478 0.02991 -0.01020 -197.60340 355.74705 539.89527 0.00233 0.00000 0.00000 0.00000 + C 0.42653 1.18285 -0.15735 -0.03938 0.02926 0.01334 -177.82821 244.19642 268.46936 -0.00764 0.00000 0.00000 0.00000 + C 1.81729 1.16838 -0.14534 0.01705 -0.00941 -0.00144 -570.30263 697.94553 162.39349 0.00047 0.00000 0.00000 0.00000 + C 0.29687 0.04970 9.93366 0.00321 -0.01279 -0.01276 17.26518 760.93252 -696.46190 0.00096 0.00000 0.00000 0.00000 + C 3.16435 -0.02285 10.22836 -0.00649 0.01841 0.01278 586.92482 -226.57281 -14.58971 -0.00980 0.00000 0.00000 0.00000 + C 1.03446 1.25727 10.02442 -0.01074 0.00597 -0.00559 1683.19593 -6.66531 1039.31899 0.00236 0.00000 0.00000 0.00000 + C 2.44761 1.21742 10.20993 -0.00252 -0.00822 0.00440 257.80839 15.71995 64.62946 0.00812 0.00000 0.00000 0.00000 + C -0.28182 2.47427 -0.10090 -0.03189 -0.06075 0.01684 458.96038 -165.90331 -354.61200 0.00309 0.00000 0.00000 0.00000 + C 2.53521 2.39252 -0.16926 -0.01884 0.01844 -0.00370 596.90836 285.93367 1010.54735 0.00728 0.00000 0.00000 0.00000 + C 0.38866 3.64305 -0.06476 0.02615 0.05718 -0.02541 -756.62284 488.95502 -314.02766 0.00099 0.00000 0.00000 0.00000 + C 1.84177 3.64139 -0.23739 -0.03524 -0.01940 0.02756 394.53670 -121.51604 -1236.80083 -0.00690 0.00000 0.00000 0.00000 + C 0.32807 2.49457 9.88140 -0.01910 0.00105 0.02027 572.88950 -121.03820 -370.50546 -0.01298 0.00000 0.00000 0.00000 + C 3.13203 2.44192 10.35003 0.00767 0.02228 -0.02706 29.07819 250.17951 363.39628 -0.00137 0.00000 0.00000 0.00000 + C 1.01353 3.74335 10.01817 -0.00764 -0.02116 -0.00409 1432.53554 450.20240 363.80903 0.00870 0.00000 0.00000 0.00000 + C 2.41423 3.67606 10.20556 0.02129 0.01375 0.00424 318.31398 -511.93898 -916.25061 0.00100 0.00000 0.00000 0.00000 + C 3.96527 -0.04750 -0.04569 -0.01706 0.06104 0.00579 -468.61221 -192.38226 -1078.64579 0.00215 0.00000 0.00000 0.00000 + C 6.80180 0.01966 -0.02781 -0.04372 -0.01638 0.01510 764.09708 -751.40689 -685.39961 0.00269 0.00000 0.00000 0.00000 + C 4.64743 1.25181 0.07292 0.00360 -0.03453 -0.01706 198.90234 -69.26746 85.61209 -0.00996 0.00000 0.00000 0.00000 + C 6.08298 1.24362 0.09940 -0.00914 0.00330 -0.00985 -810.34466 -276.40168 102.89733 -0.00757 0.00000 0.00000 0.00000 + C 4.60456 0.03901 10.27534 -0.02300 0.00785 -0.02139 212.85038 -609.32823 -55.50833 0.00813 0.00000 0.00000 0.00000 + C 7.39446 0.00823 9.74899 0.00497 -0.00908 0.02760 -250.24901 -239.18063 470.18493 -0.01107 0.00000 0.00000 0.00000 + C 5.33576 1.25689 10.18687 -0.05791 0.02518 -0.01326 1470.18561 -347.70478 -594.91592 -0.01040 0.00000 0.00000 0.00000 + C 6.68425 1.22475 9.85667 0.01980 0.01876 0.01608 -11.41338 -771.20020 507.94749 0.01952 0.00000 0.00000 0.00000 + C 3.91837 2.44229 -0.08030 0.04681 0.01916 0.01222 -1605.47366 578.88053 -135.53142 -0.00186 0.00000 0.00000 0.00000 + C 6.78450 2.48393 0.08414 0.03103 -0.03638 -0.02139 -184.59608 -692.06852 -429.59253 -0.00186 0.00000 0.00000 0.00000 + C 4.69154 3.72402 -0.04028 -0.02637 -0.07296 -0.00154 479.15063 -182.29929 47.37372 0.00640 0.00000 0.00000 0.00000 + C 6.09006 3.66387 -0.00981 0.00375 0.05308 0.00811 -602.23656 -224.08205 527.90028 0.00705 0.00000 0.00000 0.00000 + C 4.55431 2.53289 10.22015 0.01893 -0.04797 0.00585 -1066.14506 792.66778 416.26080 -0.01665 0.00000 0.00000 0.00000 + C 7.38778 2.47411 9.89701 0.02598 -0.01186 -0.01894 -348.51865 -401.73249 477.63231 -0.00436 0.00000 0.00000 0.00000 + C 5.25294 3.74990 10.06301 0.02316 -0.02990 0.01247 -453.79471 875.89411 -1004.12368 0.01899 0.00000 0.00000 0.00000 + C 6.67759 3.68144 9.88060 0.00231 0.02782 -0.00081 -610.54335 332.20322 712.13976 -0.00114 0.00000 0.00000 0.00000 +32 +time= 65.000 (fs) Energy= -186.51861 (Hartree) Temperature= 484.633 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.36605 -0.00214 -0.04049 0.08601 -0.01673 -0.01230 -1061.19429 -305.05140 680.72447 0.00631 0.00000 0.00000 0.00000 + C 2.52209 -0.07664 -0.10557 0.02028 0.02602 -0.01431 -93.44289 474.52272 491.77028 0.00354 0.00000 0.00000 0.00000 + C 0.42315 1.18647 -0.15414 -0.03874 0.02460 0.01303 -337.62857 361.58181 320.28979 -0.00865 0.00000 0.00000 0.00000 + C 1.81235 1.17489 -0.14380 0.02037 -0.01382 0.00035 -493.55864 651.05468 154.67738 -0.00219 0.00000 0.00000 0.00000 + C 0.29717 0.05669 9.92626 0.01124 -0.02021 -0.00762 30.24504 699.42795 -740.62644 -0.00391 0.00000 0.00000 0.00000 + C 3.16989 -0.02433 10.22874 -0.01015 0.01886 0.01167 553.33642 -148.25562 38.23502 -0.01334 0.00000 0.00000 0.00000 + C 1.05066 1.25745 10.03447 -0.02851 0.00729 -0.01164 1619.29473 17.94507 1004.27480 0.00680 0.00000 0.00000 0.00000 + C 2.45006 1.21724 10.21076 0.00665 -0.01008 0.00702 244.40882 -18.24601 82.06840 0.00847 0.00000 0.00000 0.00000 + C -0.27859 2.47013 -0.10371 -0.03673 -0.05334 0.01726 322.47691 -413.65840 -281.11506 0.00514 0.00000 0.00000 0.00000 + C 2.54034 2.39610 -0.15942 -0.03642 0.01726 -0.00853 512.44813 358.37446 983.60810 0.01389 0.00000 0.00000 0.00000 + C 0.38226 3.65023 -0.06891 0.03111 0.04674 -0.02552 -640.25863 718.22378 -414.67683 -0.00219 0.00000 0.00000 0.00000 + C 1.84422 3.63939 -0.24848 -0.03996 -0.00975 0.03231 245.05635 -199.82650 -1108.88001 -0.01138 0.00000 0.00000 0.00000 + C 0.33295 2.49342 9.87857 -0.01753 0.00450 0.02412 487.66104 -115.31885 -282.73582 -0.01730 0.00000 0.00000 0.00000 + C 3.13264 2.44531 10.35251 0.00645 0.01637 -0.02767 60.26395 338.80963 248.02118 0.00065 0.00000 0.00000 0.00000 + C 1.02737 3.74693 10.02160 -0.02504 -0.02205 -0.00936 1384.31770 357.94561 342.87142 0.00920 0.00000 0.00000 0.00000 + C 2.41825 3.67156 10.19668 0.02538 0.02161 0.00784 402.05849 -449.42014 -887.95121 0.00504 0.00000 0.00000 0.00000 + C 3.95994 -0.04689 -0.05611 -0.00768 0.05770 0.00991 -533.25547 60.78426 -1042.07379 0.00196 0.00000 0.00000 0.00000 + C 6.80755 0.01156 -0.03396 -0.06513 -0.00974 0.01870 575.42516 -809.92143 -615.15633 0.00468 0.00000 0.00000 0.00000 + C 4.64954 1.24970 0.07307 -0.00926 -0.02916 -0.01915 211.36241 -210.39041 14.61631 -0.01216 0.00000 0.00000 0.00000 + C 6.07460 1.24102 0.10002 0.00170 -0.00022 -0.01184 -838.42667 -259.57451 61.31228 -0.00752 0.00000 0.00000 0.00000 + C 4.60572 0.03331 10.27392 -0.02155 0.02178 -0.02188 115.80171 -569.91425 -142.65712 0.01134 0.00000 0.00000 0.00000 + C 7.39220 0.00550 9.75477 0.01030 -0.00904 0.02614 -226.87979 -273.67765 578.22392 -0.00986 0.00000 0.00000 0.00000 + C 5.34791 1.25449 10.18045 -0.07785 0.02646 -0.00706 1214.86968 -240.13417 -642.31914 -0.01429 0.00000 0.00000 0.00000 + C 6.68495 1.21789 9.86235 0.02565 0.02504 0.01326 70.09653 -685.02397 568.22002 0.02751 0.00000 0.00000 0.00000 + C 3.90442 2.44880 -0.08114 0.07280 0.00944 0.01586 -1394.24368 650.82230 -83.57502 -0.00094 0.00000 0.00000 0.00000 + C 6.78395 2.47559 0.07901 0.02711 -0.02888 -0.01956 -54.90500 -833.49451 -512.35018 -0.00355 0.00000 0.00000 0.00000 + C 4.69519 3.71922 -0.03987 -0.04128 -0.06347 -0.00270 365.13950 -480.05530 40.59473 0.00621 0.00000 0.00000 0.00000 + C 6.08427 3.66383 -0.00426 0.01596 0.04332 0.00571 -579.76456 -3.28795 555.14846 0.00685 0.00000 0.00000 0.00000 + C 4.54455 2.53875 10.22451 0.03384 -0.05128 0.00167 -975.85039 586.18091 435.54796 -0.02123 0.00000 0.00000 0.00000 + C 7.38540 2.46965 9.90096 0.02922 -0.00555 -0.01906 -237.65840 -445.74687 394.31387 -0.01037 0.00000 0.00000 0.00000 + C 5.24941 3.75732 10.05360 0.02252 -0.04215 0.01593 -353.28772 742.69346 -940.97509 0.02378 0.00000 0.00000 0.00000 + C 6.67165 3.68586 9.88760 0.00940 0.01842 -0.00335 -593.90786 442.63129 700.57365 -0.00248 0.00000 0.00000 0.00000 +32 +time= 66.000 (fs) Energy= -186.51076 (Hartree) Temperature= 425.154 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.37304 -0.00586 -0.03423 0.09643 -0.01105 -0.01499 -699.54632 -371.88693 625.48059 0.00875 0.00000 0.00000 0.00000 + C 2.52200 -0.07085 -0.10127 0.01451 0.02112 -0.01820 -9.25141 578.47860 429.54247 0.00454 0.00000 0.00000 0.00000 + C 0.41820 1.19107 -0.15042 -0.03499 0.01840 0.01256 -494.96792 460.46034 371.86303 -0.00854 0.00000 0.00000 0.00000 + C 1.80829 1.18079 -0.14224 0.02205 -0.01661 0.00202 -406.26303 589.65267 155.16532 -0.00480 0.00000 0.00000 0.00000 + C 0.29794 0.06280 9.91859 0.01855 -0.02665 -0.00238 76.34408 611.36730 -766.87034 -0.00840 0.00000 0.00000 0.00000 + C 3.17497 -0.02503 10.22960 -0.01331 0.01880 0.01037 507.70901 -69.52945 86.17102 -0.01587 0.00000 0.00000 0.00000 + C 1.06556 1.25793 10.04396 -0.04523 0.00782 -0.01730 1490.72113 47.86418 949.55480 0.01059 0.00000 0.00000 0.00000 + C 2.45276 1.21664 10.21186 0.01507 -0.01029 0.00934 270.11851 -59.62831 110.52685 0.00854 0.00000 0.00000 0.00000 + C -0.27690 2.46383 -0.10579 -0.03938 -0.04118 0.01739 168.92089 -630.58096 -207.96733 0.00654 0.00000 0.00000 0.00000 + C 2.54393 2.40037 -0.15000 -0.05140 0.01511 -0.01270 358.87593 427.04854 941.80801 0.01951 0.00000 0.00000 0.00000 + C 0.37718 3.65929 -0.07408 0.03374 0.03183 -0.02508 -507.70651 905.91845 -516.90547 -0.00533 0.00000 0.00000 0.00000 + C 1.84500 3.63701 -0.25816 -0.04236 0.00126 0.03650 78.69187 -238.60283 -968.07903 -0.01524 0.00000 0.00000 0.00000 + C 0.33707 2.49246 9.87676 -0.01540 0.00714 0.02742 412.08770 -95.99477 -181.30760 -0.02067 0.00000 0.00000 0.00000 + C 3.13350 2.44935 10.35384 0.00519 0.00956 -0.02783 86.41162 403.95434 132.41293 0.00240 0.00000 0.00000 0.00000 + C 1.04009 3.74957 10.02462 -0.04009 -0.02211 -0.01410 1271.63825 264.64661 302.05547 0.00935 0.00000 0.00000 0.00000 + C 2.42329 3.66799 10.18819 0.02771 0.02855 0.01097 503.84434 -357.30732 -849.46967 0.00855 0.00000 0.00000 0.00000 + C 3.95432 -0.04391 -0.06605 0.00221 0.05055 0.01372 -561.25684 298.13795 -994.01042 0.00149 0.00000 0.00000 0.00000 + C 6.81059 0.00312 -0.03930 -0.08009 -0.00305 0.02173 303.11105 -844.50616 -533.78273 0.00618 0.00000 0.00000 0.00000 + C 4.65126 1.24641 0.07242 -0.02094 -0.02306 -0.02073 171.73762 -329.09843 -64.28221 -0.01332 0.00000 0.00000 0.00000 + C 6.06634 1.23844 0.10014 0.01226 -0.00395 -0.01366 -825.70046 -258.68380 12.22394 -0.00681 0.00000 0.00000 0.00000 + C 4.60598 0.02855 10.27160 -0.01947 0.03331 -0.02217 26.18136 -476.24648 -231.73805 0.01413 0.00000 0.00000 0.00000 + C 7.39037 0.00241 9.76159 0.01521 -0.00780 0.02448 -182.90731 -309.06049 682.08405 -0.00824 0.00000 0.00000 0.00000 + C 5.35677 1.25319 10.17378 -0.09285 0.02628 -0.00159 885.78010 -129.45054 -666.93701 -0.01756 0.00000 0.00000 0.00000 + C 6.68671 1.21212 9.86854 0.02926 0.03017 0.01080 175.26951 -577.16367 619.06036 0.03380 0.00000 0.00000 0.00000 + C 3.89358 2.45565 -0.08131 0.09388 -0.00012 0.01872 -1084.76812 685.25631 -17.54153 0.00026 0.00000 0.00000 0.00000 + C 6.78452 2.46613 0.07312 0.02180 -0.01973 -0.01740 57.13858 -946.79087 -589.34717 -0.00516 0.00000 0.00000 0.00000 + C 4.69712 3.71183 -0.03958 -0.05386 -0.05038 -0.00378 192.51442 -738.29433 29.30487 0.00544 0.00000 0.00000 0.00000 + C 6.07917 3.66559 0.00149 0.02629 0.03082 0.00325 -510.06508 175.24569 574.98925 0.00649 0.00000 0.00000 0.00000 + C 4.53625 2.54246 10.22891 0.04684 -0.05217 -0.00250 -829.76532 370.89371 439.54157 -0.02449 0.00000 0.00000 0.00000 + C 7.38424 2.46500 9.90409 0.03113 0.00119 -0.01873 -115.65716 -465.55651 313.19051 -0.01557 0.00000 0.00000 0.00000 + C 5.24683 3.76296 10.04492 0.02119 -0.05193 0.01916 -258.10204 563.93085 -868.81339 0.02716 0.00000 0.00000 0.00000 + C 6.66614 3.69102 9.89442 0.01620 0.00809 -0.00562 -551.13844 515.52632 682.07692 -0.00369 0.00000 0.00000 0.00000 +32 +time= 67.000 (fs) Energy= -186.50500 (Hartree) Temperature= 377.619 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.37604 -0.01003 -0.02860 0.09780 -0.00462 -0.01725 -300.18785 -417.00292 562.72524 0.01015 0.00000 0.00000 0.00000 + C 2.52250 -0.06420 -0.09773 0.00805 0.01570 -0.02176 50.68641 664.95163 353.79290 0.00526 0.00000 0.00000 0.00000 + C 0.41181 1.19643 -0.14619 -0.02828 0.01059 0.01192 -638.86773 535.84450 423.28101 -0.00724 0.00000 0.00000 0.00000 + C 1.80515 1.18599 -0.14061 0.02206 -0.01777 0.00343 -314.60149 520.20469 163.31876 -0.00718 0.00000 0.00000 0.00000 + C 0.29946 0.06781 9.91083 0.02450 -0.03192 0.00274 152.85601 500.43333 -775.61895 -0.01230 0.00000 0.00000 0.00000 + C 3.17949 -0.02494 10.23089 -0.01575 0.01824 0.00888 451.99875 8.23924 128.94101 -0.01710 0.00000 0.00000 0.00000 + C 1.07858 1.25873 10.05273 -0.05950 0.00761 -0.02228 1301.77390 80.11461 876.82210 0.01346 0.00000 0.00000 0.00000 + C 2.45608 1.21562 10.21335 0.02158 -0.00886 0.01114 331.99296 -102.03789 149.01332 0.00831 0.00000 0.00000 0.00000 + C -0.27684 2.45583 -0.10715 -0.04043 -0.02555 0.01712 5.95650 -799.86424 -135.80443 0.00731 0.00000 0.00000 0.00000 + C 2.54539 2.40526 -0.14112 -0.06129 0.01232 -0.01605 145.97329 488.91253 888.07685 0.02358 0.00000 0.00000 0.00000 + C 0.37350 3.66965 -0.08028 0.03460 0.01393 -0.02408 -367.63576 1036.16340 -619.75606 -0.00789 0.00000 0.00000 0.00000 + C 1.84404 3.63468 -0.26632 -0.04269 0.01256 0.04005 -96.45218 -233.06112 -815.88638 -0.01811 0.00000 0.00000 0.00000 + C 0.34055 2.49179 9.87608 -0.01295 0.00897 0.03003 347.85241 -66.34039 -67.71034 -0.02293 0.00000 0.00000 0.00000 + C 3.13458 2.45378 10.35401 0.00432 0.00234 -0.02755 107.72576 442.92142 17.30772 0.00391 0.00000 0.00000 0.00000 + C 1.05113 3.75130 10.02706 -0.05162 -0.02151 -0.01813 1104.23075 172.95184 243.40736 0.00913 0.00000 0.00000 0.00000 + C 2.42947 3.66560 10.18016 0.02758 0.03425 0.01352 617.61535 -238.85066 -802.93417 0.01128 0.00000 0.00000 0.00000 + C 3.94881 -0.03885 -0.07541 0.01132 0.04069 0.01709 -551.37789 506.58137 -935.91024 0.00091 0.00000 0.00000 0.00000 + C 6.81030 -0.00544 -0.04373 -0.08614 0.00361 0.02429 -28.22255 -855.92443 -443.20505 0.00689 0.00000 0.00000 0.00000 + C 4.65211 1.24217 0.07093 -0.03025 -0.01650 -0.02170 84.97682 -423.90807 -149.80504 -0.01342 0.00000 0.00000 0.00000 + C 6.05860 1.23569 0.09970 0.02167 -0.00760 -0.01528 -773.93464 -274.64106 -44.19695 -0.00554 0.00000 0.00000 0.00000 + C 4.60544 0.02517 10.26837 -0.01666 0.04135 -0.02236 -54.29791 -337.94108 -322.99058 0.01646 0.00000 0.00000 0.00000 + C 7.38917 -0.00100 9.76941 0.01947 -0.00536 0.02264 -119.83896 -340.85624 782.31990 -0.00624 0.00000 0.00000 0.00000 + C 5.36178 1.25298 10.16706 -0.10153 0.02515 0.00278 500.92718 -20.67358 -672.52480 -0.02024 0.00000 0.00000 0.00000 + C 6.68967 1.20761 9.87517 0.02970 0.03390 0.00897 295.90583 -451.70396 662.87721 0.03802 0.00000 0.00000 0.00000 + C 3.88662 2.46249 -0.08072 0.10692 -0.00927 0.02051 -695.39025 683.80128 59.86961 0.00149 0.00000 0.00000 0.00000 + C 6.78599 2.45586 0.06652 0.01574 -0.00986 -0.01482 147.10969 -1026.97376 -660.37305 -0.00656 0.00000 0.00000 0.00000 + C 4.69682 3.70238 -0.03944 -0.06202 -0.03496 -0.00463 -30.29006 -945.41896 13.68166 0.00426 0.00000 0.00000 0.00000 + C 6.07516 3.66861 0.00737 0.03312 0.01674 0.00068 -400.77655 302.34740 587.65669 0.00610 0.00000 0.00000 0.00000 + C 4.52990 2.54401 10.23319 0.05741 -0.05130 -0.00647 -635.12346 154.85454 428.65939 -0.02637 0.00000 0.00000 0.00000 + C 7.38437 2.46040 9.90644 0.03186 0.00788 -0.01795 13.09149 -459.97545 235.41882 -0.01966 0.00000 0.00000 0.00000 + C 5.24512 3.76645 10.03703 0.01927 -0.05823 0.02219 -170.19892 348.61861 -788.39853 0.02893 0.00000 0.00000 0.00000 + C 6.66131 3.69650 9.90100 0.02231 -0.00251 -0.00761 -483.47690 548.23341 657.94504 -0.00467 0.00000 0.00000 0.00000 +32 +time= 68.000 (fs) Energy= -186.50292 (Hartree) Temperature= 354.190 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.37501 -0.01441 -0.02367 0.08961 0.00244 -0.01920 103.71892 -438.05104 493.77633 0.01020 0.00000 0.00000 0.00000 + C 2.52335 -0.05687 -0.09508 0.00144 0.01024 -0.02479 84.25402 733.00982 265.22632 0.00563 0.00000 0.00000 0.00000 + C 0.40422 1.20225 -0.14145 -0.01906 0.00138 0.01115 -758.96934 582.16393 474.57769 -0.00489 0.00000 0.00000 0.00000 + C 1.80290 1.19048 -0.13883 0.02046 -0.01733 0.00464 -224.62000 448.93115 178.27967 -0.00911 0.00000 0.00000 0.00000 + C 0.30201 0.07151 9.90315 0.02863 -0.03587 0.00755 255.04075 370.42668 -767.79635 -0.01541 0.00000 0.00000 0.00000 + C 3.18337 -0.02411 10.23255 -0.01723 0.01732 0.00728 388.76597 83.87227 166.30006 -0.01685 0.00000 0.00000 0.00000 + C 1.08919 1.25985 10.06062 -0.07003 0.00671 -0.02636 1061.11171 112.02191 788.46853 0.01520 0.00000 0.00000 0.00000 + C 2.46031 1.21423 10.21531 0.02504 -0.00592 0.01233 422.88111 -139.22974 195.85089 0.00780 0.00000 0.00000 0.00000 + C -0.27846 2.44673 -0.10780 -0.04034 -0.00795 0.01637 -161.59839 -909.36625 -65.50188 0.00759 0.00000 0.00000 0.00000 + C 2.54431 2.41068 -0.13287 -0.06422 0.00919 -0.01858 -107.35906 542.19095 825.57813 0.02563 0.00000 0.00000 0.00000 + C 0.37124 3.68064 -0.08750 0.03429 -0.00526 -0.02253 -225.94048 1098.59109 -722.37770 -0.00944 0.00000 0.00000 0.00000 + C 1.84130 3.63286 -0.27285 -0.04111 0.02323 0.04282 -273.80044 -182.06110 -653.63212 -0.01976 0.00000 0.00000 0.00000 + C 0.34351 2.49150 9.87664 -0.01048 0.00997 0.03186 295.72826 -29.46170 56.43170 -0.02398 0.00000 0.00000 0.00000 + C 3.13584 2.45832 10.35304 0.00419 -0.00478 -0.02691 126.10771 454.64169 -96.78633 0.00521 0.00000 0.00000 0.00000 + C 1.06008 3.75215 10.02875 -0.05878 -0.02036 -0.02126 895.29210 84.60932 169.36090 0.00858 0.00000 0.00000 0.00000 + C 2.43681 3.66462 10.17265 0.02458 0.03829 0.01546 734.69761 -97.98929 -750.57177 0.01304 0.00000 0.00000 0.00000 + C 3.94374 -0.03207 -0.08410 0.01855 0.02900 0.01987 -507.00143 677.49282 -869.34667 0.00031 0.00000 0.00000 0.00000 + C 6.80645 -0.01389 -0.04717 -0.08235 0.01022 0.02641 -385.32691 -844.87219 -344.57103 0.00678 0.00000 0.00000 0.00000 + C 4.65171 1.23723 0.06852 -0.03621 -0.00955 -0.02201 -40.00226 -494.21111 -240.41368 -0.01252 0.00000 0.00000 0.00000 + C 6.05172 1.23262 0.09862 0.02906 -0.01104 -0.01660 -687.68012 -307.40451 -107.70611 -0.00390 0.00000 0.00000 0.00000 + C 4.60420 0.02349 10.26420 -0.01306 0.04519 -0.02253 -123.59952 -168.11960 -417.12369 0.01827 0.00000 0.00000 0.00000 + C 7.38877 -0.00465 9.77821 0.02297 -0.00171 0.02066 -39.72812 -364.62313 879.67743 -0.00394 0.00000 0.00000 0.00000 + C 5.36260 1.25382 10.16042 -0.10309 0.02338 0.00588 82.45679 83.43856 -664.05421 -0.02229 0.00000 0.00000 0.00000 + C 6.69387 1.20447 9.88220 0.02643 0.03612 0.00783 420.30164 -313.27450 703.03226 0.03996 0.00000 0.00000 0.00000 + C 3.88407 2.46897 -0.07926 0.10959 -0.01820 0.02122 -255.50777 648.48874 145.12381 0.00253 0.00000 0.00000 0.00000 + C 6.78812 2.44513 0.05927 0.00932 0.00001 -0.01194 212.99184 -1072.49117 -724.78153 -0.00766 0.00000 0.00000 0.00000 + C 4.69394 3.69143 -0.03950 -0.06422 -0.01822 -0.00510 -287.47853 -1094.59010 -5.43950 0.00288 0.00000 0.00000 0.00000 + C 6.07250 3.67234 0.01330 0.03529 0.00189 -0.00201 -265.36229 373.09433 593.14225 0.00574 0.00000 0.00000 0.00000 + C 4.52590 2.54344 10.23723 0.06493 -0.04916 -0.01008 -400.14993 -57.02093 403.77933 -0.02684 0.00000 0.00000 0.00000 + C 7.38582 2.45610 9.90806 0.03161 0.01402 -0.01674 145.16948 -429.42224 162.11675 -0.02244 0.00000 0.00000 0.00000 + C 5.24421 3.76754 10.03003 0.01683 -0.06042 0.02509 -91.13411 108.88802 -700.02678 0.02899 0.00000 0.00000 0.00000 + C 6.65738 3.70191 9.90730 0.02745 -0.01280 -0.00930 -393.25921 540.32733 629.40731 -0.00531 0.00000 0.00000 0.00000 +32 +time= 69.000 (fs) Energy= -186.50493 (Hartree) Temperature= 361.768 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.37023 -0.01873 -0.01947 0.07309 0.00980 -0.02079 477.28775 -432.59859 419.20513 0.00892 0.00000 0.00000 0.00000 + C 2.52426 -0.04904 -0.09343 -0.00474 0.00498 -0.02719 91.12659 783.41390 164.97659 0.00560 0.00000 0.00000 0.00000 + C 0.39576 1.20819 -0.13619 -0.00796 -0.00890 0.01016 -846.33468 594.12823 525.93217 -0.00176 0.00000 0.00000 0.00000 + C 1.80148 1.19429 -0.13683 0.01738 -0.01542 0.00558 -142.00306 381.70803 199.42373 -0.01041 0.00000 0.00000 0.00000 + C 0.30578 0.07377 9.89571 0.03057 -0.03847 0.01202 376.77393 225.27409 -744.68512 -0.01761 0.00000 0.00000 0.00000 + C 3.18659 -0.02254 10.23453 -0.01765 0.01606 0.00558 321.29681 156.73549 198.26394 -0.01502 0.00000 0.00000 0.00000 + C 1.09701 1.26126 10.06749 -0.07581 0.00516 -0.02939 781.36466 141.08920 687.28017 0.01566 0.00000 0.00000 0.00000 + C 2.46562 1.21258 10.21780 0.02453 -0.00161 0.01276 531.47701 -165.34579 249.11986 0.00702 0.00000 0.00000 0.00000 + C -0.28177 2.43721 -0.10778 -0.03923 0.01005 0.01515 -331.01851 -952.13993 1.77016 0.00750 0.00000 0.00000 0.00000 + C 2.54056 2.41654 -0.12530 -0.05969 0.00601 -0.02030 -375.45883 586.18714 757.13977 0.02543 0.00000 0.00000 0.00000 + C 0.37039 3.69152 -0.09574 0.03299 -0.02414 -0.02042 -85.85152 1088.48396 -823.84476 -0.00977 0.00000 0.00000 0.00000 + C 1.83682 3.63198 -0.27768 -0.03767 0.03243 0.04467 -447.61595 -87.45453 -482.71761 -0.02005 0.00000 0.00000 0.00000 + C 0.34606 2.49162 9.87854 -0.00814 0.01015 0.03282 255.33520 11.67308 189.39581 -0.02381 0.00000 0.00000 0.00000 + C 3.13729 2.46272 10.35094 0.00503 -0.01123 -0.02595 144.87786 439.65495 -209.73280 0.00631 0.00000 0.00000 0.00000 + C 1.06669 3.75216 10.02958 -0.06114 -0.01877 -0.02338 660.55387 0.87304 82.74596 0.00776 0.00000 0.00000 0.00000 + C 2.44526 3.66522 10.16571 0.01865 0.04037 0.01682 844.74405 60.12714 -694.41385 0.01368 0.00000 0.00000 0.00000 + C 3.93939 -0.02402 -0.09206 0.02311 0.01608 0.02199 -435.35981 805.28099 -796.10975 -0.00028 0.00000 0.00000 0.00000 + C 6.79913 -0.02201 -0.04956 -0.06955 0.01677 0.02808 -731.78338 -811.45016 -238.53717 0.00604 0.00000 0.00000 0.00000 + C 4.64980 1.23184 0.06518 -0.03801 -0.00229 -0.02158 -190.95155 -539.22038 -334.54560 -0.01076 0.00000 0.00000 0.00000 + C 6.04598 1.22905 0.09684 0.03376 -0.01400 -0.01764 -574.24802 -356.58400 -177.90619 -0.00227 0.00000 0.00000 0.00000 + C 4.60241 0.02367 10.25905 -0.00876 0.04453 -0.02273 -179.23755 17.92194 -515.32186 0.01949 0.00000 0.00000 0.00000 + C 7.38932 -0.00841 9.78796 0.02553 0.00299 0.01854 55.31299 -375.63009 974.93229 -0.00150 0.00000 0.00000 0.00000 + C 5.35915 1.25563 10.15395 -0.09737 0.02107 0.00771 -345.17656 181.52184 -646.79985 -0.02366 0.00000 0.00000 0.00000 + C 6.69921 1.20281 9.88963 0.01970 0.03680 0.00726 534.66260 -166.51388 743.04430 0.03961 0.00000 0.00000 0.00000 + C 3.88604 2.47477 -0.07692 0.10106 -0.02717 0.02086 197.28864 579.77518 234.82314 0.00334 0.00000 0.00000 0.00000 + C 6.79066 2.43429 0.05144 0.00279 0.00936 -0.00879 254.00176 -1083.93083 -782.24157 -0.00842 0.00000 0.00000 0.00000 + C 4.68837 3.67961 -0.03976 -0.05962 -0.00058 -0.00508 -557.49439 -1182.04061 -26.74658 0.00158 0.00000 0.00000 0.00000 + C 6.07129 3.67619 0.01921 0.03235 -0.01296 -0.00477 -121.53046 384.95296 591.07041 0.00532 0.00000 0.00000 0.00000 + C 4.52455 2.54082 10.24089 0.06889 -0.04598 -0.01323 -134.57622 -261.96721 366.14582 -0.02594 0.00000 0.00000 0.00000 + C 7.38861 2.45235 9.90901 0.03034 0.01933 -0.01514 278.10090 -375.73507 94.19404 -0.02380 0.00000 0.00000 0.00000 + C 5.24399 3.76613 10.02400 0.01417 -0.05828 0.02779 -22.16988 -141.10941 -603.30465 0.02735 0.00000 0.00000 0.00000 + C 6.65454 3.70683 9.91327 0.03146 -0.02217 -0.01067 -283.39426 492.91932 597.44406 -0.00553 0.00000 0.00000 0.00000 +32 +time= 70.000 (fs) Energy= -186.51011 (Hartree) Temperature= 399.334 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.36233 -0.02272 -0.01608 0.05081 0.01707 -0.02202 790.04414 -399.01810 339.47855 0.00657 0.00000 0.00000 0.00000 + C 2.52499 -0.04087 -0.09289 -0.01002 0.00014 -0.02882 72.87628 817.37702 54.30168 0.00514 0.00000 0.00000 0.00000 + C 0.38682 1.21387 -0.13042 0.00415 -0.01940 0.00907 -893.80246 567.03751 577.07295 0.00174 0.00000 0.00000 0.00000 + C 1.80076 1.19753 -0.13457 0.01313 -0.01221 0.00627 -71.93108 323.85502 225.96963 -0.01096 0.00000 0.00000 0.00000 + C 0.31089 0.07445 9.88863 0.03016 -0.03959 0.01608 510.57142 68.68043 -707.20933 -0.01882 0.00000 0.00000 0.00000 + C 3.18912 -0.02028 10.23678 -0.01690 0.01453 0.00386 253.12533 226.32158 224.78731 -0.01162 0.00000 0.00000 0.00000 + C 1.10179 1.26291 10.07325 -0.07629 0.00307 -0.03128 478.43513 164.96631 576.20315 0.01479 0.00000 0.00000 0.00000 + C 2.47205 1.21083 10.22086 0.01973 0.00396 0.01236 642.69876 -174.84164 306.43916 0.00599 0.00000 0.00000 0.00000 + C -0.28677 2.42795 -0.10714 -0.03695 0.02699 0.01341 -500.16921 -926.28076 64.86980 0.00719 0.00000 0.00000 0.00000 + C 2.53425 2.42276 -0.11844 -0.04866 0.00293 -0.02130 -630.65108 621.10673 685.16881 0.02300 0.00000 0.00000 0.00000 + C 0.37089 3.70158 -0.10497 0.03058 -0.04130 -0.01777 50.26112 1006.19713 -922.97082 -0.00889 0.00000 0.00000 0.00000 + C 1.83070 3.63244 -0.28073 -0.03229 0.03944 0.04555 -612.24303 46.27219 -304.70797 -0.01906 0.00000 0.00000 0.00000 + C 0.34832 2.49216 9.88183 -0.00612 0.00953 0.03286 225.68192 54.19828 329.30765 -0.02246 0.00000 0.00000 0.00000 + C 3.13897 2.46672 10.34773 0.00691 -0.01653 -0.02471 168.28536 400.23884 -321.54058 0.00714 0.00000 0.00000 0.00000 + C 1.07086 3.75138 10.02944 -0.05866 -0.01681 -0.02447 416.77105 -77.37489 -13.43664 0.00678 0.00000 0.00000 0.00000 + C 2.45463 3.66752 10.15935 0.01013 0.04010 0.01768 936.74574 229.47079 -636.08010 0.01315 0.00000 0.00000 0.00000 + C 3.93592 -0.01516 -0.09924 0.02446 0.00240 0.02331 -346.35835 885.90671 -717.95468 -0.00089 0.00000 0.00000 0.00000 + C 6.78879 -0.02956 -0.05081 -0.05000 0.02317 0.02924 -1034.09147 -755.17896 -125.59430 0.00504 0.00000 0.00000 0.00000 + C 4.64627 1.22626 0.06087 -0.03521 0.00518 -0.02045 -352.66063 -557.85180 -430.27584 -0.00840 0.00000 0.00000 0.00000 + C 6.04155 1.22484 0.09430 0.03538 -0.01622 -0.01832 -443.18319 -420.95254 -254.56169 -0.00100 0.00000 0.00000 0.00000 + C 4.60022 0.02571 10.25286 -0.00405 0.03958 -0.02281 -218.79316 203.88085 -618.88608 0.02000 0.00000 0.00000 0.00000 + C 7.39095 -0.01210 9.79865 0.02701 0.00848 0.01630 162.69027 -369.48391 1068.56250 0.00086 0.00000 0.00000 0.00000 + C 5.35158 1.25836 10.14769 -0.08496 0.01815 0.00848 -756.95430 272.44345 -625.65696 -0.02419 0.00000 0.00000 0.00000 + C 6.70547 1.20265 9.89749 0.01031 0.03589 0.00705 625.81168 -15.86555 785.75226 0.03714 0.00000 0.00000 0.00000 + C 3.89226 2.47953 -0.07366 0.08219 -0.03629 0.01949 621.96067 476.27992 325.64491 0.00406 0.00000 0.00000 0.00000 + C 6.79336 2.42366 0.04312 -0.00387 0.01784 -0.00545 269.88948 -1063.17806 -832.16191 -0.00884 0.00000 0.00000 0.00000 + C 4.68021 3.66757 -0.04025 -0.04832 0.01767 -0.00451 -815.46010 -1204.36758 -48.46332 0.00061 0.00000 0.00000 0.00000 + C 6.07140 3.67956 0.02502 0.02481 -0.02733 -0.00753 11.29109 337.40049 581.05671 0.00468 0.00000 0.00000 0.00000 + C 4.52606 2.53624 10.24406 0.06880 -0.04169 -0.01582 150.36527 -458.08042 317.06873 -0.02374 0.00000 0.00000 0.00000 + C 7.39270 2.44933 9.90933 0.02809 0.02354 -0.01319 409.29050 -301.48667 32.56938 -0.02378 0.00000 0.00000 0.00000 + C 5.24436 3.76226 10.01902 0.01165 -0.05213 0.03022 36.52208 -386.48128 -497.68965 0.02411 0.00000 0.00000 0.00000 + C 6.65297 3.71092 9.91890 0.03416 -0.03011 -0.01174 -157.01921 408.80891 562.93668 -0.00534 0.00000 0.00000 0.00000 +32 +time= 71.000 (fs) Energy= -186.51659 (Hartree) Temperature= 458.628 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.35213 -0.02609 -0.01353 0.02594 0.02353 -0.02283 1020.38240 -336.68856 254.94698 0.00356 0.00000 0.00000 0.00000 + C 2.52531 -0.03250 -0.09354 -0.01404 -0.00429 -0.02962 32.60591 836.46959 -65.10666 0.00428 0.00000 0.00000 0.00000 + C 0.37785 1.21885 -0.12414 0.01623 -0.02909 0.00786 -896.73955 498.76630 627.95952 0.00523 0.00000 0.00000 0.00000 + C 1.80057 1.20033 -0.13200 0.00798 -0.00792 0.00666 -18.69167 280.13305 257.18377 -0.01071 0.00000 0.00000 0.00000 + C 0.31737 0.07350 9.88207 0.02734 -0.03916 0.01964 648.23844 -95.32128 -656.12715 -0.01903 0.00000 0.00000 0.00000 + C 3.19100 -0.01735 10.23924 -0.01500 0.01282 0.00215 188.17969 292.21311 245.88734 -0.00686 0.00000 0.00000 0.00000 + C 1.10349 1.26473 10.07783 -0.07156 0.00055 -0.03206 170.26237 181.54541 458.32402 0.01265 0.00000 0.00000 0.00000 + C 2.47945 1.20921 10.22451 0.01086 0.01044 0.01119 739.73287 -162.25174 364.94468 0.00476 0.00000 0.00000 0.00000 + C -0.29343 2.41961 -0.10591 -0.03305 0.04153 0.01120 -666.01912 -834.45037 122.28912 0.00669 0.00000 0.00000 0.00000 + C 2.52577 2.42923 -0.11233 -0.03331 0.00007 -0.02174 -848.45738 647.44821 611.49281 0.01860 0.00000 0.00000 0.00000 + C 0.37268 3.71015 -0.11515 0.02660 -0.05554 -0.01462 179.25979 856.32560 -1018.34119 -0.00704 0.00000 0.00000 0.00000 + C 1.82309 3.63457 -0.28194 -0.02487 0.04381 0.04540 -761.17151 212.21522 -121.27307 -0.01698 0.00000 0.00000 0.00000 + C 0.35037 2.49311 9.88657 -0.00452 0.00814 0.03196 205.19543 95.28204 474.05658 -0.02006 0.00000 0.00000 0.00000 + C 3.14098 2.47012 10.34341 0.00970 -0.02018 -0.02327 200.97949 340.19794 -432.28590 0.00758 0.00000 0.00000 0.00000 + C 1.07267 3.74989 10.02828 -0.05179 -0.01448 -0.02454 180.91386 -149.41329 -116.21378 0.00581 0.00000 0.00000 0.00000 + C 2.46463 3.67154 10.15358 -0.00026 0.03719 0.01813 1000.32781 402.34346 -576.70638 0.01145 0.00000 0.00000 0.00000 + C 3.93340 -0.00600 -0.10561 0.02249 -0.01163 0.02390 -251.95071 916.03818 -636.91608 -0.00156 0.00000 0.00000 0.00000 + C 6.77613 -0.03631 -0.05088 -0.02666 0.02896 0.02975 -1266.64697 -675.44651 -6.31377 0.00416 0.00000 0.00000 0.00000 + C 4.64120 1.22077 0.05562 -0.02787 0.01267 -0.01858 -507.89565 -548.83415 -525.66814 -0.00570 0.00000 0.00000 0.00000 + C 6.03850 1.21986 0.09093 0.03380 -0.01738 -0.01867 -305.30130 -498.32464 -337.06403 -0.00037 0.00000 0.00000 0.00000 + C 4.59782 0.02945 10.24557 0.00064 0.03089 -0.02270 -240.70628 373.99917 -728.44536 0.01972 0.00000 0.00000 0.00000 + C 7.39374 -0.01552 9.81025 0.02730 0.01433 0.01388 279.28815 -342.41003 1160.80591 0.00288 0.00000 0.00000 0.00000 + C 5.34029 1.26190 10.14165 -0.06684 0.01442 0.00847 -1129.37150 354.50094 -604.50332 -0.02370 0.00000 0.00000 0.00000 + C 6.71230 1.20399 9.90582 -0.00038 0.03339 0.00686 683.08395 133.81915 832.89718 0.03279 0.00000 0.00000 0.00000 + C 3.90206 2.48289 -0.06952 0.05528 -0.04554 0.01724 979.70333 335.30842 414.37037 0.00493 0.00000 0.00000 0.00000 + C 6.79596 2.41353 0.03438 -0.01068 0.02514 -0.00206 259.80031 -1012.71040 -873.94690 -0.00890 0.00000 0.00000 0.00000 + C 4.66985 3.65599 -0.04093 -0.03140 0.03623 -0.00347 -1036.00100 -1157.79867 -68.57001 0.00015 0.00000 0.00000 0.00000 + C 6.07256 3.68187 0.03065 0.01385 -0.04049 -0.01025 115.27247 230.78481 562.59474 0.00366 0.00000 0.00000 0.00000 + C 4.53047 2.52981 10.24664 0.06430 -0.03611 -0.01781 441.41672 -642.79921 257.95780 -0.02023 0.00000 0.00000 0.00000 + C 7.39806 2.44723 9.90911 0.02482 0.02653 -0.01093 536.02695 -209.89235 -21.97613 -0.02246 0.00000 0.00000 0.00000 + C 5.24522 3.75613 10.01519 0.00979 -0.04262 0.03223 86.04581 -613.22329 -382.73341 0.01946 0.00000 0.00000 0.00000 + C 6.65279 3.71384 9.92416 0.03562 -0.03615 -0.01253 -17.76308 292.17390 526.48048 -0.00476 0.00000 0.00000 0.00000 +32 +time= 72.000 (fs) Energy= -186.52232 (Hartree) Temperature= 527.603 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.34055 -0.02857 -0.01187 0.00137 0.02836 -0.02316 1157.65330 -247.48201 166.24077 0.00029 0.00000 0.00000 0.00000 + C 2.52506 -0.02408 -0.09545 -0.01664 -0.00822 -0.02959 -25.39594 841.87358 -191.23230 0.00307 0.00000 0.00000 0.00000 + C 0.36931 1.22276 -0.11735 0.02721 -0.03667 0.00655 -853.82440 390.76951 678.36991 0.00837 0.00000 0.00000 0.00000 + C 1.80072 1.20288 -0.12908 0.00229 -0.00292 0.00676 14.18643 254.74403 292.19766 -0.00968 0.00000 0.00000 0.00000 + C 0.32518 0.07088 9.87615 0.02211 -0.03703 0.02269 780.96406 -262.14973 -592.25526 -0.01826 0.00000 0.00000 0.00000 + C 3.19230 -0.01381 10.24186 -0.01205 0.01096 0.00046 130.51018 354.13146 261.65865 -0.00107 0.00000 0.00000 0.00000 + C 1.10224 1.26662 10.08120 -0.06222 -0.00238 -0.03169 -125.03596 188.91243 336.65059 0.00944 0.00000 0.00000 0.00000 + C 2.48751 1.20798 10.22873 -0.00118 0.01746 0.00932 805.93469 -123.02200 421.94845 0.00345 0.00000 0.00000 0.00000 + C -0.30166 2.41277 -0.10419 -0.02697 0.05249 0.00857 -823.24076 -683.69853 172.54234 0.00602 0.00000 0.00000 0.00000 + C 2.51565 2.43589 -0.10696 -0.01608 -0.00254 -0.02169 -1011.88976 665.86495 537.35407 0.01269 0.00000 0.00000 0.00000 + C 0.37564 3.71662 -0.12623 0.02040 -0.06584 -0.01089 295.74134 647.43046 -1108.23049 -0.00461 0.00000 0.00000 0.00000 + C 1.81422 3.63858 -0.28128 -0.01538 0.04519 0.04424 -886.79318 401.80017 65.56863 -0.01404 0.00000 0.00000 0.00000 + C 0.35229 2.49443 9.89278 -0.00346 0.00602 0.03015 191.93317 132.05913 621.21463 -0.01680 0.00000 0.00000 0.00000 + C 3.14345 2.47278 10.33799 0.01304 -0.02188 -0.02165 247.20925 265.11407 -542.06382 0.00744 0.00000 0.00000 0.00000 + C 1.07236 3.74775 10.02606 -0.04121 -0.01188 -0.02360 -31.16864 -214.30951 -222.45184 0.00501 0.00000 0.00000 0.00000 + C 2.47490 3.67724 10.14841 -0.01157 0.03151 0.01827 1027.16603 569.52862 -516.94951 0.00867 0.00000 0.00000 0.00000 + C 3.93176 0.00293 -0.11116 0.01747 -0.02560 0.02381 -164.74522 892.88788 -554.62756 -0.00234 0.00000 0.00000 0.00000 + C 6.76199 -0.04204 -0.04970 -0.00229 0.03346 0.02949 -1413.87601 -572.94135 118.12809 0.00370 0.00000 0.00000 0.00000 + C 4.63481 1.21566 0.04943 -0.01659 0.01975 -0.01611 -638.98063 -511.07172 -618.38106 -0.00287 0.00000 0.00000 0.00000 + C 6.03677 1.21401 0.08668 0.02937 -0.01717 -0.01863 -172.16479 -585.14690 -424.88127 -0.00047 0.00000 0.00000 0.00000 + C 4.59537 0.03459 10.23713 0.00478 0.01926 -0.02210 -244.79022 513.96507 -844.10954 0.01858 0.00000 0.00000 0.00000 + C 7.39776 -0.01844 9.82277 0.02624 0.02006 0.01132 401.52874 -291.92032 1251.35062 0.00432 0.00000 0.00000 0.00000 + C 5.32587 1.26615 10.13579 -0.04427 0.00945 0.00795 -1441.23076 424.85891 -586.00062 -0.02199 0.00000 0.00000 0.00000 + C 6.71931 1.20676 9.91466 -0.01090 0.02947 0.00644 700.54952 277.54822 884.87003 0.02688 0.00000 0.00000 0.00000 + C 3.91444 2.48443 -0.06453 0.02354 -0.05423 0.01437 1238.81165 153.76673 498.12271 0.00609 0.00000 0.00000 0.00000 + C 6.79818 2.40418 0.02531 -0.01763 0.03111 0.00132 222.27135 -935.66283 -907.13342 -0.00856 0.00000 0.00000 0.00000 + C 4.65788 3.64561 -0.04179 -0.01075 0.05437 -0.00206 -1196.65290 -1038.31140 -85.15676 0.00015 0.00000 0.00000 0.00000 + C 6.07432 3.68255 0.03600 0.00106 -0.05150 -0.01289 176.50061 67.49098 535.24536 0.00218 0.00000 0.00000 0.00000 + C 4.53770 2.52169 10.24855 0.05527 -0.02877 -0.01916 723.30160 -812.17897 190.40072 -0.01540 0.00000 0.00000 0.00000 + C 7.40461 2.44619 9.90843 0.02048 0.02822 -0.00839 655.05058 -104.54823 -68.54152 -0.02000 0.00000 0.00000 0.00000 + C 5.24651 3.74804 10.01261 0.00908 -0.03068 0.03356 129.46099 -809.07578 -258.42097 0.01361 0.00000 0.00000 0.00000 + C 6.65410 3.71533 9.92905 0.03586 -0.03988 -0.01303 131.01568 148.77308 488.57268 -0.00387 0.00000 0.00000 0.00000 +32 +time= 73.000 (fs) Energy= -186.52573 (Hartree) Temperature= 594.742 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.32854 -0.02993 -0.01112 -0.02078 0.03070 -0.02300 1201.15239 -136.39092 74.27623 -0.00290 0.00000 0.00000 0.00000 + C 2.52410 -0.01574 -0.09867 -0.01781 -0.01165 -0.02866 -96.18855 834.82418 -321.90128 0.00168 0.00000 0.00000 0.00000 + C 0.36164 1.22525 -0.11007 0.03602 -0.04090 0.00522 -767.42133 249.43544 727.98001 0.01094 0.00000 0.00000 0.00000 + C 1.80096 1.20539 -0.12578 -0.00352 0.00246 0.00659 24.21405 250.78045 330.04093 -0.00787 0.00000 0.00000 0.00000 + C 0.33417 0.06661 9.87099 0.01477 -0.03309 0.02523 899.34682 -426.29494 -516.33464 -0.01661 0.00000 0.00000 0.00000 + C 3.19314 -0.00969 10.24458 -0.00828 0.00908 -0.00125 84.07724 411.76566 272.03293 0.00532 0.00000 0.00000 0.00000 + C 1.09834 1.26847 10.08334 -0.04937 -0.00548 -0.03028 -390.62751 185.10007 214.40252 0.00544 0.00000 0.00000 0.00000 + C 2.49578 1.20744 10.23348 -0.01510 0.02453 0.00686 827.23417 -53.66965 474.80494 0.00219 0.00000 0.00000 0.00000 + C -0.31130 2.40791 -0.10205 -0.01822 0.05896 0.00569 -963.49710 -485.44898 214.10033 0.00513 0.00000 0.00000 0.00000 + C 2.50452 2.44266 -0.10232 0.00085 -0.00494 -0.02118 -1112.56836 676.93596 463.67515 0.00580 0.00000 0.00000 0.00000 + C 0.37955 3.72054 -0.13814 0.01142 -0.07142 -0.00661 391.06829 391.90116 -1190.28638 -0.00200 0.00000 0.00000 0.00000 + C 1.80442 3.64463 -0.27875 -0.00392 0.04353 0.04208 -980.43928 604.83185 253.53634 -0.01044 0.00000 0.00000 0.00000 + C 0.35412 2.49605 9.90047 -0.00292 0.00320 0.02740 183.60385 161.67039 768.11446 -0.01296 0.00000 0.00000 0.00000 + C 3.14655 2.47459 10.33148 0.01645 -0.02139 -0.01985 310.04204 181.85334 -650.84284 0.00654 0.00000 0.00000 0.00000 + C 1.07030 3.74503 10.02277 -0.02786 -0.00910 -0.02169 -205.41623 -271.23526 -328.96669 0.00453 0.00000 0.00000 0.00000 + C 2.48502 3.68444 10.14384 -0.02274 0.02313 0.01814 1012.05637 720.52652 -457.16341 0.00494 0.00000 0.00000 0.00000 + C 3.93079 0.01107 -0.11588 0.01005 -0.03883 0.02310 -96.75472 814.46508 -472.78722 -0.00321 0.00000 0.00000 0.00000 + C 6.74729 -0.04655 -0.04724 0.02090 0.03568 0.02843 -1469.71608 -451.06688 245.80558 0.00373 0.00000 0.00000 0.00000 + C 4.62751 1.21121 0.04237 -0.00252 0.02575 -0.01315 -729.61325 -444.76708 -706.34043 0.00002 0.00000 0.00000 0.00000 + C 6.03623 1.20724 0.08151 0.02267 -0.01534 -0.01818 -54.41156 -676.40904 -517.10590 -0.00117 0.00000 0.00000 0.00000 + C 4.59304 0.04070 10.22748 0.00794 0.00571 -0.02090 -232.74340 611.69437 -964.60736 0.01653 0.00000 0.00000 0.00000 + C 7.40301 -0.02062 9.83616 0.02384 0.02509 0.00866 524.87005 -217.16407 1339.71098 0.00497 0.00000 0.00000 0.00000 + C 5.30913 1.27094 10.13007 -0.01845 0.00281 0.00708 -1674.38153 478.43877 -571.80253 -0.01891 0.00000 0.00000 0.00000 + C 6.72608 1.21087 9.92407 -0.02002 0.02432 0.00558 677.59049 410.46964 940.72966 0.01974 0.00000 0.00000 0.00000 + C 3.92823 2.48373 -0.05879 -0.00951 -0.06106 0.01101 1378.13299 -69.06964 574.70671 0.00745 0.00000 0.00000 0.00000 + C 6.79973 2.39582 0.01600 -0.02469 0.03561 0.00457 155.39574 -835.46797 -931.28433 -0.00775 0.00000 0.00000 0.00000 + C 4.64508 3.63717 -0.04275 0.01119 0.07062 -0.00044 -1280.93980 -843.72934 -96.68435 0.00037 0.00000 0.00000 0.00000 + C 6.07619 3.68108 0.04099 -0.01182 -0.05914 -0.01540 186.65580 -146.68964 498.48787 0.00022 0.00000 0.00000 0.00000 + C 4.54749 2.51209 10.24971 0.04181 -0.01908 -0.01980 979.10650 -959.57087 116.04067 -0.00924 0.00000 0.00000 0.00000 + C 7.41223 2.44629 9.90737 0.01507 0.02851 -0.00562 762.44070 10.61719 -106.12655 -0.01655 0.00000 0.00000 0.00000 + C 5.24823 3.73840 10.01135 0.00981 -0.01726 0.03407 171.77907 -964.40743 -125.91255 0.00682 0.00000 0.00000 0.00000 + C 6.65696 3.71519 9.93355 0.03500 -0.04094 -0.01328 285.95214 -13.92839 449.70113 -0.00275 0.00000 0.00000 0.00000 +32 +time= 74.000 (fs) Energy= -186.52610 (Hartree) Temperature= 652.419 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.31696 -0.03005 -0.01132 -0.03924 0.02984 -0.02252 1157.72364 -12.16004 -19.91145 -0.00577 0.00000 0.00000 0.00000 + C 2.52235 -0.00757 -0.10321 -0.01766 -0.01449 -0.02689 -174.72943 816.39924 -454.42739 0.00027 0.00000 0.00000 0.00000 + C 0.35520 1.22612 -0.10231 0.04193 -0.04088 0.00378 -643.97499 86.38499 776.61042 0.01287 0.00000 0.00000 0.00000 + C 1.80106 1.20809 -0.12208 -0.00901 0.00773 0.00614 10.26687 270.31879 369.86608 -0.00536 0.00000 0.00000 0.00000 + C 0.34412 0.06080 9.86670 0.00564 -0.02730 0.02717 994.51816 -581.28119 -429.11979 -0.01421 0.00000 0.00000 0.00000 + C 3.19367 -0.00504 10.24735 -0.00413 0.00728 -0.00294 52.24906 465.10185 276.70957 0.01189 0.00000 0.00000 0.00000 + C 1.09221 1.27015 10.08429 -0.03416 -0.00865 -0.02792 -612.88142 168.79792 94.73656 0.00097 0.00000 0.00000 0.00000 + C 2.50372 1.20792 10.23869 -0.02945 0.03102 0.00396 793.99128 47.64430 521.05005 0.00111 0.00000 0.00000 0.00000 + C -0.32206 2.40536 -0.09959 -0.00674 0.06050 0.00267 -1075.60695 -255.03724 245.85692 0.00392 0.00000 0.00000 0.00000 + C 2.49302 2.44947 -0.09841 0.01609 -0.00712 -0.02023 -1149.87843 680.99042 391.45786 -0.00146 0.00000 0.00000 0.00000 + C 0.38408 3.72160 -0.15076 -0.00061 -0.07185 -0.00168 453.49127 105.57136 -1261.87153 0.00039 0.00000 0.00000 0.00000 + C 1.79409 3.65274 -0.27435 0.00922 0.03886 0.03902 -1032.98286 810.30801 439.94598 -0.00635 0.00000 0.00000 0.00000 + C 0.35590 2.49786 9.90958 -0.00290 -0.00024 0.02387 177.99773 181.06082 911.62020 -0.00879 0.00000 0.00000 0.00000 + C 3.15046 2.47558 10.32389 0.01934 -0.01877 -0.01788 390.64262 98.45119 -758.36000 0.00480 0.00000 0.00000 0.00000 + C 1.06700 3.74184 10.01844 -0.01269 -0.00633 -0.01894 -330.28584 -319.52608 -432.40629 0.00446 0.00000 0.00000 0.00000 + C 2.49456 3.69289 10.13986 -0.03282 0.01241 0.01780 953.43106 844.36506 -397.63740 0.00049 0.00000 0.00000 0.00000 + C 3.93021 0.01788 -0.11981 0.00123 -0.05050 0.02193 -58.03910 680.86309 -392.93055 -0.00406 0.00000 0.00000 0.00000 + C 6.73293 -0.04973 -0.04349 0.04128 0.03465 0.02663 -1435.70115 -317.40711 374.48365 0.00408 0.00000 0.00000 0.00000 + C 4.61984 1.20769 0.03449 0.01285 0.02985 -0.00994 -767.06044 -352.66704 -787.69754 0.00298 0.00000 0.00000 0.00000 + C 6.03662 1.19958 0.07538 0.01452 -0.01167 -0.01731 38.99489 -765.82732 -612.68104 -0.00215 0.00000 0.00000 0.00000 + C 4.59096 0.04729 10.21660 0.00993 -0.00881 -0.01896 -207.87231 658.19873 -1088.07930 0.01355 0.00000 0.00000 0.00000 + C 7.40945 -0.02181 9.85042 0.02009 0.02893 0.00593 644.48727 -119.52665 1425.29916 0.00472 0.00000 0.00000 0.00000 + C 5.29100 1.27601 10.12444 0.00954 -0.00608 0.00595 -1813.55032 507.82487 -563.05447 -0.01442 0.00000 0.00000 0.00000 + C 6.73227 1.21615 9.93406 -0.02688 0.01821 0.00415 618.13134 527.92168 998.70922 0.01173 0.00000 0.00000 0.00000 + C 3.94211 2.48045 -0.05237 -0.04050 -0.06396 0.00738 1388.65673 -328.70523 642.10655 0.00877 0.00000 0.00000 0.00000 + C 6.80031 2.38866 0.00654 -0.03156 0.03848 0.00764 57.13174 -716.23417 -946.28460 -0.00640 0.00000 0.00000 0.00000 + C 4.63227 3.63140 -0.04377 0.03168 0.08276 0.00120 -1280.87857 -577.35813 -102.13857 0.00048 0.00000 0.00000 0.00000 + C 6.07762 3.67707 0.04550 -0.02324 -0.06219 -0.01778 143.71228 -401.07519 451.88733 -0.00221 0.00000 0.00000 0.00000 + C 4.55940 2.50134 10.25007 0.02441 -0.00651 -0.01972 1191.04926 -1075.13177 36.88177 -0.00187 0.00000 0.00000 0.00000 + C 7.42077 2.44760 9.90603 0.00872 0.02737 -0.00265 853.83346 131.04835 -133.74096 -0.01233 0.00000 0.00000 0.00000 + C 5.25042 3.72767 10.01148 0.01207 -0.00340 0.03363 219.35688 -1072.47796 12.87885 -0.00062 0.00000 0.00000 0.00000 + C 6.66140 3.71332 9.93765 0.03321 -0.03913 -0.01326 443.77627 -186.83557 410.24069 -0.00148 0.00000 0.00000 0.00000 +32 +time= 75.000 (fs) Energy= -186.52349 (Hartree) Temperature= 698.017 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.30658 -0.02892 -0.01248 -0.05355 0.02550 -0.02186 1038.76589 113.21800 -115.73995 -0.00811 0.00000 0.00000 0.00000 + C 2.51979 0.00031 -0.10908 -0.01651 -0.01667 -0.02426 -256.26590 788.10004 -586.14433 -0.00098 0.00000 0.00000 0.00000 + C 0.35027 1.22529 -0.09407 0.04454 -0.03639 0.00216 -493.04019 -82.57585 823.73229 0.01413 0.00000 0.00000 0.00000 + C 1.80079 1.21123 -0.11798 -0.01386 0.01249 0.00540 -27.36138 313.78743 410.61268 -0.00227 0.00000 0.00000 0.00000 + C 0.35470 0.05360 9.86338 -0.00477 -0.01968 0.02855 1058.26112 -719.78022 -331.80503 -0.01124 0.00000 0.00000 0.00000 + C 3.19404 0.00010 10.25010 -0.00004 0.00567 -0.00464 36.91506 514.51121 275.42569 0.01820 0.00000 0.00000 0.00000 + C 1.08439 1.27155 10.08410 -0.01787 -0.01165 -0.02477 -781.60418 139.11893 -19.23853 -0.00361 0.00000 0.00000 0.00000 + C 2.51074 1.20972 10.24428 -0.04268 0.03625 0.00073 701.68880 180.38790 558.68352 0.00025 0.00000 0.00000 0.00000 + C -0.33353 2.40526 -0.09692 0.00701 0.05716 -0.00027 -1147.30652 -10.12162 266.96676 0.00231 0.00000 0.00000 0.00000 + C 2.48174 2.45625 -0.09519 0.02894 -0.00909 -0.01884 -1128.27197 678.35958 321.83403 -0.00854 0.00000 0.00000 0.00000 + C 0.38878 3.71966 -0.16395 -0.01536 -0.06720 0.00381 469.12920 -193.23341 -1319.71026 0.00224 0.00000 0.00000 0.00000 + C 1.78373 3.66280 -0.26813 0.02342 0.03151 0.03520 -1035.64774 1006.80962 622.18752 -0.00199 0.00000 0.00000 0.00000 + C 0.35763 2.49973 9.92007 -0.00332 -0.00407 0.01958 172.89154 187.32386 1048.90633 -0.00455 0.00000 0.00000 0.00000 + C 3.15534 2.47581 10.31525 0.02112 -0.01423 -0.01568 487.91930 23.22348 -864.29108 0.00231 0.00000 0.00000 0.00000 + C 1.06303 3.73825 10.01315 0.00331 -0.00377 -0.01548 -397.12700 -359.07652 -529.71083 0.00478 0.00000 0.00000 0.00000 + C 2.50309 3.70219 10.13648 -0.04106 0.00006 0.01717 853.32734 930.66183 -338.59685 -0.00439 0.00000 0.00000 0.00000 + C 3.92966 0.02284 -0.12298 -0.00765 -0.05953 0.02047 -55.19618 495.24009 -316.25976 -0.00477 0.00000 0.00000 0.00000 + C 6.71974 -0.05157 -0.03848 0.05807 0.02964 0.02419 -1319.34980 -184.04592 501.83043 0.00447 0.00000 0.00000 0.00000 + C 4.61240 1.20528 0.02588 0.02786 0.03103 -0.00671 -743.71946 -240.95410 -861.31313 0.00610 0.00000 0.00000 0.00000 + C 6.03764 1.19113 0.06828 0.00583 -0.00615 -0.01606 101.77216 -845.86372 -710.37479 -0.00301 0.00000 0.00000 0.00000 + C 4.58922 0.05376 10.20449 0.01077 -0.02328 -0.01622 -174.38457 647.50009 -1211.83981 0.00971 0.00000 0.00000 0.00000 + C 7.41700 -0.02183 9.86549 0.01514 0.03111 0.00318 755.11053 -2.33632 1507.60440 0.00351 0.00000 0.00000 0.00000 + C 5.27253 1.28104 10.11883 0.03852 -0.01760 0.00457 -1846.25214 502.61428 -560.63597 -0.00860 0.00000 0.00000 0.00000 + C 6.73756 1.22241 9.94462 -0.03100 0.01149 0.00222 529.58929 625.96846 1056.34045 0.00315 0.00000 0.00000 0.00000 + C 3.95485 2.47433 -0.04538 -0.06678 -0.06050 0.00360 1273.67720 -611.69761 699.01575 0.00971 0.00000 0.00000 0.00000 + C 6.79957 2.38283 -0.00298 -0.03781 0.03965 0.01044 -73.70112 -582.72604 -952.15642 -0.00450 0.00000 0.00000 0.00000 + C 4.62028 3.62888 -0.04479 0.04832 0.08820 0.00277 -1198.77512 -251.51916 -101.22221 0.00016 0.00000 0.00000 0.00000 + C 6.07814 3.67027 0.04945 -0.03229 -0.05962 -0.02006 51.43119 -679.49343 395.05420 -0.00495 0.00000 0.00000 0.00000 + C 4.57282 2.48988 10.24963 0.00404 0.00918 -0.01896 1341.86873 -1145.83720 -44.85368 0.00650 0.00000 0.00000 0.00000 + C 7.43002 2.45012 9.90453 0.00160 0.02472 0.00049 924.94075 251.73880 -150.32392 -0.00751 0.00000 0.00000 0.00000 + C 5.25321 3.71637 10.01303 0.01562 0.01012 0.03224 279.05687 -1129.93188 155.22176 -0.00834 0.00000 0.00000 0.00000 + C 6.66742 3.70973 9.94136 0.03061 -0.03432 -0.01293 601.65832 -359.37059 370.80069 -0.00017 0.00000 0.00000 0.00000 +32 +time= 76.000 (fs) Energy= -186.51851 (Hartree) Temperature= 733.125 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.29800 -0.02666 -0.01461 -0.06385 0.01788 -0.02105 857.50419 225.81481 -213.09666 -0.00982 0.00000 0.00000 0.00000 + C 2.51641 0.00783 -0.11622 -0.01459 -0.01808 -0.02086 -337.10211 751.78623 -713.98281 -0.00192 0.00000 0.00000 0.00000 + C 0.34701 1.22289 -0.08538 0.04385 -0.02778 0.00043 -326.27109 -239.85805 868.50355 0.01483 0.00000 0.00000 0.00000 + C 1.79992 1.21503 -0.11346 -0.01760 0.01626 0.00435 -87.10292 380.10920 451.18867 0.00119 0.00000 0.00000 0.00000 + C 0.36554 0.04526 9.86112 -0.01589 -0.01038 0.02943 1083.87986 -834.04537 -225.56479 -0.00789 0.00000 0.00000 0.00000 + C 3.19442 0.00571 10.25278 0.00331 0.00436 -0.00640 38.32830 560.73064 267.76227 0.02382 0.00000 0.00000 0.00000 + C 1.07548 1.27251 10.08285 -0.00156 -0.01428 -0.02096 -890.93249 95.91201 -124.71939 -0.00795 0.00000 0.00000 0.00000 + C 2.51625 1.21313 10.25014 -0.05359 0.03949 -0.00274 551.74952 341.31824 585.95257 -0.00044 0.00000 0.00000 0.00000 + C -0.34520 2.40757 -0.09414 0.02180 0.04959 -0.00301 -1167.38746 230.88340 277.38086 0.00031 0.00000 0.00000 0.00000 + C 2.47119 2.46294 -0.09263 0.03928 -0.01083 -0.01704 -1054.88273 669.32065 256.18197 -0.01497 0.00000 0.00000 0.00000 + C 0.39302 3.71481 -0.17756 -0.03161 -0.05798 0.00972 424.50596 -485.43805 -1360.72570 0.00340 0.00000 0.00000 0.00000 + C 1.77392 3.67464 -0.26015 0.03759 0.02197 0.03080 -981.54569 1183.45830 797.78322 0.00238 0.00000 0.00000 0.00000 + C 0.35930 2.50151 9.93184 -0.00396 -0.00817 0.01469 166.33245 178.25449 1176.98800 -0.00045 0.00000 0.00000 0.00000 + C 3.16132 2.47545 10.30557 0.02132 -0.00811 -0.01326 598.23584 -35.89784 -967.94461 -0.00073 0.00000 0.00000 0.00000 + C 1.05902 3.73434 10.00697 0.01912 -0.00165 -0.01142 -400.35082 -390.54334 -618.03803 0.00546 0.00000 0.00000 0.00000 + C 2.51026 3.71190 10.13367 -0.04688 -0.01286 0.01639 716.78608 971.16942 -280.72121 -0.00938 0.00000 0.00000 0.00000 + C 3.92876 0.02549 -0.12541 -0.01548 -0.06484 0.01886 -89.91438 265.21854 -243.48717 -0.00527 0.00000 0.00000 0.00000 + C 6.70843 -0.05224 -0.03222 0.07087 0.02053 0.02123 -1131.18387 -66.79885 625.70618 0.00456 0.00000 0.00000 0.00000 + C 4.60582 1.20407 0.01661 0.04090 0.02841 -0.00369 -658.23208 -120.31772 -926.93099 0.00936 0.00000 0.00000 0.00000 + C 6.03895 1.18204 0.06019 -0.00271 0.00106 -0.01448 130.77865 -908.45511 -808.95790 -0.00338 0.00000 0.00000 0.00000 + C 4.58785 0.05953 10.19116 0.01070 -0.03682 -0.01272 -136.45383 577.17763 -1332.79106 0.00528 0.00000 0.00000 0.00000 + C 7.42552 -0.02054 9.88136 0.00916 0.03140 0.00036 851.69837 128.94864 1586.26370 0.00144 0.00000 0.00000 0.00000 + C 5.25490 1.28554 10.11318 0.06708 -0.03159 0.00295 -1763.46279 450.00334 -565.61237 -0.00184 0.00000 0.00000 0.00000 + C 6.74178 1.22942 9.95574 -0.03236 0.00445 -0.00011 421.53569 701.59064 1111.43771 -0.00566 0.00000 0.00000 0.00000 + C 3.96532 2.46539 -0.03793 -0.08663 -0.04891 -0.00032 1046.71105 -893.70550 744.46791 0.00996 0.00000 0.00000 0.00000 + C 6.79720 2.37843 -0.01248 -0.04273 0.03895 0.01288 -236.64550 -440.47501 -949.25647 -0.00216 0.00000 0.00000 0.00000 + C 4.60981 3.62998 -0.04572 0.05943 0.08480 0.00426 -1046.58996 110.13545 -93.89868 -0.00080 0.00000 0.00000 0.00000 + C 6.07731 3.66067 0.05273 -0.03846 -0.05105 -0.02211 -82.77283 -960.73908 327.40350 -0.00767 0.00000 0.00000 0.00000 + C 4.58699 2.47831 10.24836 -0.01781 0.02759 -0.01751 1416.99673 -1156.64182 -126.86801 0.01551 0.00000 0.00000 0.00000 + C 7.43974 2.45379 9.90298 -0.00595 0.02063 0.00373 971.72302 367.06649 -154.77646 -0.00234 0.00000 0.00000 0.00000 + C 5.25678 3.70501 10.01601 0.02001 0.02257 0.02988 357.08123 -1136.07461 298.12767 -0.01595 0.00000 0.00000 0.00000 + C 6.67499 3.70453 9.94468 0.02726 -0.02662 -0.01225 756.98360 -519.90778 332.22453 0.00110 0.00000 0.00000 0.00000 +32 +time= 77.000 (fs) Energy= -186.51206 (Hartree) Temperature= 762.025 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.29173 -0.02354 -0.01773 -0.07063 0.00775 -0.02016 626.89938 311.84472 -311.92458 -0.01089 0.00000 0.00000 0.00000 + C 2.51227 0.01493 -0.12457 -0.01215 -0.01857 -0.01669 -414.31553 709.89624 -835.04117 -0.00248 0.00000 0.00000 0.00000 + C 0.34545 1.21921 -0.07628 0.04028 -0.01615 -0.00145 -155.82344 -368.39975 910.25751 0.01513 0.00000 0.00000 0.00000 + C 1.79826 1.21969 -0.10856 -0.01999 0.01873 0.00301 -165.54520 466.36482 490.31640 0.00476 0.00000 0.00000 0.00000 + C 0.37620 0.03610 9.86001 -0.02699 0.00018 0.02982 1066.53668 -916.31565 -111.48626 -0.00434 0.00000 0.00000 0.00000 + C 3.19496 0.01176 10.25531 0.00532 0.00327 -0.00824 54.09698 604.97117 252.99765 0.02833 0.00000 0.00000 0.00000 + C 1.06610 1.27290 10.08066 0.01394 -0.01637 -0.01662 -938.52471 39.92165 -219.10378 -0.01174 0.00000 0.00000 0.00000 + C 2.51976 1.21837 10.25615 -0.06116 0.04019 -0.00630 350.46695 524.06184 601.32378 -0.00107 0.00000 0.00000 0.00000 + C -0.35649 2.41208 -0.09137 0.03603 0.03879 -0.00544 -1128.86922 451.26208 277.38136 -0.00202 0.00000 0.00000 0.00000 + C 2.46182 2.46949 -0.09067 0.04718 -0.01225 -0.01475 -937.27233 654.29906 195.89048 -0.02034 0.00000 0.00000 0.00000 + C 0.39612 3.70728 -0.19138 -0.04740 -0.04518 0.01575 310.31544 -753.01287 -1382.19007 0.00381 0.00000 0.00000 0.00000 + C 1.76524 3.68795 -0.25050 0.05001 0.01073 0.02600 -867.72474 1330.82157 964.75948 0.00649 0.00000 0.00000 0.00000 + C 0.36087 2.50303 9.94477 -0.00460 -0.01222 0.00941 157.24348 151.91641 1293.26558 0.00328 0.00000 0.00000 0.00000 + C 3.16848 2.47473 10.29489 0.01966 -0.00097 -0.01057 715.92974 -71.86282 -1068.53939 -0.00396 0.00000 0.00000 0.00000 + C 1.05564 3.73019 10.00002 0.03380 -0.00016 -0.00697 -337.88262 -415.49753 -694.77324 0.00638 0.00000 0.00000 0.00000 + C 2.51577 3.72152 10.13143 -0.04995 -0.02516 0.01532 551.45420 961.44225 -224.31535 -0.01414 0.00000 0.00000 0.00000 + C 3.92716 0.02552 -0.12716 -0.02122 -0.06540 0.01721 -159.53013 3.18930 -174.92009 -0.00555 0.00000 0.00000 0.00000 + C 6.69959 -0.05207 -0.02478 0.07975 0.00803 0.01784 -883.47411 16.94691 744.27954 0.00402 0.00000 0.00000 0.00000 + C 4.60066 1.20402 0.00676 0.05070 0.02146 -0.00112 -515.52230 -5.70151 -985.18262 0.01257 0.00000 0.00000 0.00000 + C 6.04020 1.17258 0.05111 -0.01040 0.00952 -0.01264 125.34381 -945.76571 -907.44067 -0.00296 0.00000 0.00000 0.00000 + C 4.58688 0.06401 10.17668 0.01016 -0.04849 -0.00857 -97.47657 447.99786 -1447.89191 0.00072 0.00000 0.00000 0.00000 + C 7.43482 -0.01787 9.89796 0.00253 0.02969 -0.00255 929.62244 267.67716 1660.73056 -0.00128 0.00000 0.00000 0.00000 + C 5.23929 1.28891 10.10738 0.09356 -0.04686 0.00119 -1560.87135 337.10498 -579.15325 0.00527 0.00000 0.00000 0.00000 + C 6.74482 1.23695 9.96736 -0.03117 -0.00261 -0.00268 304.03059 752.69977 1162.09989 -0.01434 0.00000 0.00000 0.00000 + C 3.97260 2.45398 -0.03016 -0.09955 -0.02901 -0.00425 728.44824 -1141.68509 777.33605 0.00928 0.00000 0.00000 0.00000 + C 6.79292 2.37547 -0.02186 -0.04540 0.03635 0.01486 -428.26124 -295.96778 -938.45027 0.00040 0.00000 0.00000 0.00000 + C 4.60138 3.63472 -0.04653 0.06458 0.07197 0.00569 -843.36176 473.85868 -80.19819 -0.00233 0.00000 0.00000 0.00000 + C 6.07482 3.64846 0.05522 -0.04179 -0.03673 -0.02390 -249.23737 -1220.85499 248.93865 -0.00989 0.00000 0.00000 0.00000 + C 4.60106 2.46738 10.24629 -0.03924 0.04717 -0.01560 1406.83224 -1093.14035 -206.75495 0.02460 0.00000 0.00000 0.00000 + C 7.44965 2.45850 9.90152 -0.01358 0.01513 0.00702 991.23913 471.20854 -146.13016 0.00297 0.00000 0.00000 0.00000 + C 5.26137 3.69408 10.02040 0.02453 0.03339 0.02674 458.13228 -1092.87383 438.22823 -0.02299 0.00000 0.00000 0.00000 + C 6.68406 3.69797 9.94764 0.02321 -0.01624 -0.01116 907.10105 -656.40711 295.69077 0.00230 0.00000 0.00000 0.00000 +32 +time= 78.000 (fs) Energy= -186.50523 (Hartree) Temperature= 790.778 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.28815 -0.01994 -0.02186 -0.07443 -0.00377 -0.01915 358.15372 359.76553 -412.40952 -0.01133 0.00000 0.00000 0.00000 + C 2.50741 0.02158 -0.13403 -0.00936 -0.01808 -0.01188 -485.82411 665.64553 -946.19262 -0.00268 0.00000 0.00000 0.00000 + C 0.34552 1.21466 -0.06680 0.03433 -0.00289 -0.00347 7.21310 -454.61895 948.15948 0.01511 0.00000 0.00000 0.00000 + C 1.79568 1.22538 -0.10329 -0.02082 0.01958 0.00134 -258.21380 568.24991 526.77715 0.00814 0.00000 0.00000 0.00000 + C 0.38624 0.02650 9.86010 -0.03733 0.01147 0.02982 1003.87300 -959.91623 9.36999 -0.00076 0.00000 0.00000 0.00000 + C 3.19575 0.01824 10.25761 0.00554 0.00236 -0.01023 79.26306 648.11920 230.33208 0.03132 0.00000 0.00000 0.00000 + C 1.05685 1.27263 10.07766 0.02793 -0.01768 -0.01196 -924.93526 -27.47069 -300.12292 -0.01474 0.00000 0.00000 0.00000 + C 2.52084 1.22557 10.26219 -0.06474 0.03799 -0.00993 108.42673 719.61728 603.72692 -0.00178 0.00000 0.00000 0.00000 + C -0.36680 2.41846 -0.08869 0.04779 0.02581 -0.00737 -1030.94804 637.37292 267.74805 -0.00453 0.00000 0.00000 0.00000 + C 2.45399 2.47583 -0.08924 0.05287 -0.01325 -0.01205 -782.86288 634.10231 142.86641 -0.02429 0.00000 0.00000 0.00000 + C 0.39737 3.69747 -0.20521 -0.06015 -0.02982 0.02158 124.59800 -980.77688 -1382.43976 0.00355 0.00000 0.00000 0.00000 + C 1.75826 3.70235 -0.23929 0.05875 -0.00175 0.02092 -697.96308 1440.70526 1121.55517 0.01007 0.00000 0.00000 0.00000 + C 0.36232 2.50411 9.95873 -0.00499 -0.01592 0.00390 145.35851 107.50917 1395.69098 0.00647 0.00000 0.00000 0.00000 + C 3.17682 2.47394 10.28324 0.01586 0.00665 -0.00768 833.82908 -79.43048 -1165.05840 -0.00685 0.00000 0.00000 0.00000 + C 1.05353 3.72582 9.99244 0.04634 0.00056 -0.00231 -211.12069 -436.29467 -757.96852 0.00742 0.00000 0.00000 0.00000 + C 2.51944 3.73053 10.12972 -0.05006 -0.03576 0.01400 366.65700 901.46111 -170.31438 -0.01834 0.00000 0.00000 0.00000 + C 3.92459 0.02278 -0.12827 -0.02427 -0.06062 0.01557 -257.10521 -273.59018 -110.56014 -0.00567 0.00000 0.00000 0.00000 + C 6.69371 -0.05155 -0.01622 0.08479 -0.00631 0.01404 -588.54548 51.76402 855.84793 0.00261 0.00000 0.00000 0.00000 + C 4.59741 1.20487 -0.00362 0.05625 0.01055 0.00095 -325.79214 84.91382 -1037.64153 0.01542 0.00000 0.00000 0.00000 + C 6.04107 1.16307 0.04106 -0.01663 0.01850 -0.01067 87.35344 -951.25272 -1004.92920 -0.00167 0.00000 0.00000 0.00000 + C 4.58629 0.06666 10.16114 0.00965 -0.05759 -0.00396 -59.18703 264.36392 -1554.33935 -0.00341 0.00000 0.00000 0.00000 + C 7.44467 -0.01380 9.91527 -0.00444 0.02616 -0.00565 985.33988 406.34913 1730.30558 -0.00445 0.00000 0.00000 0.00000 + C 5.22689 1.29046 10.10136 0.11590 -0.06096 -0.00034 -1240.27905 154.97832 -602.17765 0.01192 0.00000 0.00000 0.00000 + C 6.74669 1.24473 9.97943 -0.02791 -0.00951 -0.00536 186.74470 778.09365 1207.01413 -0.02245 0.00000 0.00000 0.00000 + C 3.97602 2.44078 -0.02219 -0.10597 -0.00297 -0.00814 342.17624 -1319.80358 796.95715 0.00758 0.00000 0.00000 0.00000 + C 6.78651 2.37390 -0.03107 -0.04499 0.03173 0.01638 -641.25036 -156.34624 -920.99568 0.00291 0.00000 0.00000 0.00000 + C 4.59527 3.64274 -0.04713 0.06426 0.05100 0.00710 -610.72392 801.56615 -59.99673 -0.00406 0.00000 0.00000 0.00000 + C 6.07044 3.63410 0.05682 -0.04248 -0.01776 -0.02520 -438.27845 -1435.50395 159.75398 -0.01116 0.00000 0.00000 0.00000 + C 4.61415 2.45792 10.24346 -0.05785 0.06515 -0.01368 1308.80511 -946.31364 -282.86519 0.03300 0.00000 0.00000 0.00000 + C 7.45947 2.46408 9.90028 -0.02075 0.00829 0.01031 981.71376 558.08060 -123.49403 0.00824 0.00000 0.00000 0.00000 + C 5.26721 3.68404 10.02612 0.02851 0.04227 0.02292 584.19202 -1004.38329 572.66962 -0.02896 0.00000 0.00000 0.00000 + C 6.69455 3.69040 9.95026 0.01843 -0.00362 -0.00967 1049.33218 -756.95636 262.73097 0.00337 0.00000 0.00000 0.00000 +32 +time= 79.000 (fs) Energy= -186.49926 (Hartree) Temperature= 827.319 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.28754 -0.01632 -0.02700 -0.07555 -0.01537 -0.01795 60.73958 362.00239 -514.45182 -0.01120 0.00000 0.00000 0.00000 + C 2.50191 0.02781 -0.14447 -0.00633 -0.01657 -0.00654 -550.08046 622.66669 -1044.42384 -0.00264 0.00000 0.00000 0.00000 + C 0.34705 1.20977 -0.05699 0.02649 0.01047 -0.00553 153.11163 -489.81621 981.36634 0.01476 0.00000 0.00000 0.00000 + C 1.79208 1.23218 -0.09770 -0.01995 0.01863 -0.00063 -359.54048 679.99466 559.07834 0.01109 0.00000 0.00000 0.00000 + C 0.39521 0.01690 9.86146 -0.04615 0.02263 0.02957 896.36540 -959.80525 136.24085 0.00263 0.00000 0.00000 0.00000 + C 3.19682 0.02515 10.25960 0.00371 0.00140 -0.01229 106.73587 690.90861 198.61535 0.03256 0.00000 0.00000 0.00000 + C 1.04831 1.27159 10.07400 0.03982 -0.01801 -0.00710 -853.32403 -103.78358 -365.99938 -0.01678 0.00000 0.00000 0.00000 + C 2.51924 1.23474 10.26811 -0.06402 0.03278 -0.01358 -160.53933 917.05556 592.13571 -0.00267 0.00000 0.00000 0.00000 + C -0.37561 2.42625 -0.08619 0.05539 0.01161 -0.00875 -880.48558 779.05366 250.04117 -0.00695 0.00000 0.00000 0.00000 + C 2.44801 2.48193 -0.08825 0.05637 -0.01369 -0.00890 -598.32018 610.00445 98.99718 -0.02660 0.00000 0.00000 0.00000 + C 0.39613 3.68590 -0.21881 -0.06731 -0.01284 0.02695 -124.09802 -1156.76322 -1360.87858 0.00277 0.00000 0.00000 0.00000 + C 1.75342 3.71742 -0.22662 0.06195 -0.01500 0.01566 -484.19886 1506.16590 1266.90838 0.01283 0.00000 0.00000 0.00000 + C 0.36364 2.50456 9.97356 -0.00484 -0.01891 -0.00163 131.56439 45.50446 1482.76730 0.00895 0.00000 0.00000 0.00000 + C 3.18625 2.47339 10.27067 0.00995 0.01419 -0.00464 943.22050 -55.22173 -1256.53495 -0.00886 0.00000 0.00000 0.00000 + C 1.05328 3.72126 9.98438 0.05575 0.00064 0.00238 -25.33604 -455.96394 -806.08535 0.00839 0.00000 0.00000 0.00000 + C 2.52117 3.73849 10.12853 -0.04714 -0.04362 0.01248 172.96724 795.47430 -119.58108 -0.02164 0.00000 0.00000 0.00000 + C 3.92086 0.01734 -0.12877 -0.02448 -0.05046 0.01383 -372.97636 -544.38522 -50.17545 -0.00559 0.00000 0.00000 0.00000 + C 6.69112 -0.05127 -0.00663 0.08600 -0.02030 0.00988 -258.89292 27.66843 958.60086 0.00018 0.00000 0.00000 0.00000 + C 4.59637 1.20621 -0.01448 0.05697 -0.00298 0.00248 -103.80337 133.94521 -1086.11550 0.01757 0.00000 0.00000 0.00000 + C 6.04129 1.15386 0.03005 -0.02081 0.02696 -0.00858 21.25387 -920.88228 -1100.97666 0.00041 0.00000 0.00000 0.00000 + C 4.58607 0.06699 10.14464 0.00961 -0.06352 0.00092 -21.26142 33.64145 -1649.74254 -0.00657 0.00000 0.00000 0.00000 + C 7.45483 -0.00843 9.93320 -0.01132 0.02102 -0.00893 1016.35064 537.81690 1793.82458 -0.00784 0.00000 0.00000 0.00000 + C 5.21877 1.28951 10.09502 0.13195 -0.07052 -0.00117 -811.67851 -95.58919 -634.08866 0.01718 0.00000 0.00000 0.00000 + C 6.74746 1.25250 9.99188 -0.02312 -0.01603 -0.00805 77.86648 777.12990 1245.31618 -0.02953 0.00000 0.00000 0.00000 + C 3.97512 2.42679 -0.01416 -0.10660 0.02546 -0.01196 -89.75573 -1399.09578 802.72334 0.00494 0.00000 0.00000 0.00000 + C 6.77786 2.37361 -0.04005 -0.04085 0.02518 0.01738 -864.38169 -29.70938 -898.15750 0.00506 0.00000 0.00000 0.00000 + C 4.59158 3.65332 -0.04746 0.05948 0.02457 0.00847 -369.19653 1058.30421 -32.94321 -0.00547 0.00000 0.00000 0.00000 + C 6.06403 3.61827 0.05743 -0.04085 0.00433 -0.02585 -640.51611 -1583.32642 60.97575 -0.01115 0.00000 0.00000 0.00000 + C 4.62545 2.45074 10.23991 -0.07123 0.07786 -0.01221 1129.76093 -717.94002 -355.16696 0.03986 0.00000 0.00000 0.00000 + C 7.46890 2.47030 9.89942 -0.02704 0.00035 0.01352 943.37514 621.47142 -86.05775 0.01340 0.00000 0.00000 0.00000 + C 5.27455 3.67528 10.03311 0.03119 0.04892 0.01858 734.57296 -875.96700 698.77790 -0.03335 0.00000 0.00000 0.00000 + C 6.70636 3.68229 9.95261 0.01290 0.01073 -0.00768 1180.50096 -810.55897 235.01001 0.00428 0.00000 0.00000 0.00000 +32 +time= 80.000 (fs) Energy= -186.49526 (Hartree) Temperature= 880.737 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.29011 -0.01317 -0.03317 -0.07395 -0.02572 -0.01642 -256.62019 315.72741 -617.52278 -0.01057 0.00000 0.00000 0.00000 + C 2.49586 0.03366 -0.15574 -0.00318 -0.01406 -0.00083 -605.72446 584.97363 -1126.83419 -0.00246 0.00000 0.00000 0.00000 + C 0.34979 1.20506 -0.04689 0.01708 0.02243 -0.00760 273.51534 -470.99950 1009.23178 0.01389 0.00000 0.00000 0.00000 + C 1.78745 1.24012 -0.09185 -0.01741 0.01587 -0.00292 -462.99003 794.63886 585.62143 0.01349 0.00000 0.00000 0.00000 + C 0.40268 0.00776 9.86415 -0.05260 0.03263 0.02911 747.46284 -914.01786 268.80656 0.00566 0.00000 0.00000 0.00000 + C 3.19810 0.03248 10.26116 -0.00008 0.00015 -0.01448 128.06795 733.00014 156.83186 0.03188 0.00000 0.00000 0.00000 + C 1.04102 1.26974 10.06985 0.04911 -0.01722 -0.00223 -729.02414 -185.59778 -415.29337 -0.01770 0.00000 0.00000 0.00000 + C 2.51483 1.24578 10.27377 -0.05884 0.02487 -0.01723 -440.54328 1104.13828 565.50067 -0.00384 0.00000 0.00000 0.00000 + C -0.38252 2.43494 -0.08393 0.05774 -0.00313 -0.00950 -691.54089 869.10460 225.99103 -0.00900 0.00000 0.00000 0.00000 + C 2.44410 2.48777 -0.08758 0.05763 -0.01343 -0.00541 -390.45183 583.84729 66.38838 -0.02710 0.00000 0.00000 0.00000 + C 0.39197 3.67319 -0.23199 -0.06722 0.00516 0.03176 -416.18057 -1271.74061 -1317.76334 0.00176 0.00000 0.00000 0.00000 + C 1.75095 3.73263 -0.21262 0.05850 -0.02877 0.01008 -246.69355 1521.33860 1399.61948 0.01447 0.00000 0.00000 0.00000 + C 0.36482 2.50424 9.98909 -0.00400 -0.02091 -0.00710 117.93464 -32.34349 1553.40567 0.01058 0.00000 0.00000 0.00000 + C 3.19660 2.47341 10.25725 0.00196 0.02105 -0.00152 1034.80254 2.11388 -1341.99782 -0.00956 0.00000 0.00000 0.00000 + C 1.05538 3.71649 9.97600 0.06102 0.00029 0.00698 209.87304 -477.10908 -838.18701 0.00909 0.00000 0.00000 0.00000 + C 2.52099 3.74501 10.12780 -0.04121 -0.04810 0.01074 -17.98116 652.03671 -72.91492 -0.02370 0.00000 0.00000 0.00000 + C 3.91590 0.00947 -0.12871 -0.02206 -0.03565 0.01192 -496.34890 -786.94374 5.86173 -0.00525 0.00000 0.00000 0.00000 + C 6.69204 -0.05184 0.00388 0.08317 -0.03188 0.00531 92.45023 -57.00970 1050.65085 -0.00327 0.00000 0.00000 0.00000 + C 4.59769 1.20749 -0.02580 0.05244 -0.01686 0.00369 132.47363 128.31768 -1132.43192 0.01865 0.00000 0.00000 0.00000 + C 6.04063 1.14532 0.01810 -0.02239 0.03376 -0.00650 -65.90144 -854.67268 -1194.99067 0.00304 0.00000 0.00000 0.00000 + C 4.58626 0.06465 10.12732 0.01035 -0.06586 0.00595 18.41513 -234.07068 -1732.15995 -0.00842 0.00000 0.00000 0.00000 + C 7.46505 -0.00187 9.95170 -0.01776 0.01468 -0.01229 1021.51630 655.17143 1849.76963 -0.01122 0.00000 0.00000 0.00000 + C 5.21583 1.28551 10.08830 0.13992 -0.07225 -0.00080 -294.31439 -399.75223 -672.23784 0.02030 0.00000 0.00000 0.00000 + C 6.74730 1.26000 10.00464 -0.01727 -0.02206 -0.01070 -16.14457 749.79372 1276.29921 -0.03505 0.00000 0.00000 0.00000 + C 3.96966 2.41315 -0.00622 -0.10182 0.05184 -0.01561 -546.71935 -1364.27932 793.95196 0.00150 0.00000 0.00000 0.00000 + C 6.76703 2.37436 -0.04877 -0.03286 0.01697 0.01787 -1082.90034 75.56114 -871.42042 0.00662 0.00000 0.00000 0.00000 + C 4.59022 3.66550 -0.04744 0.05119 -0.00414 0.00976 -136.13347 1217.91562 1.26417 -0.00605 0.00000 0.00000 0.00000 + C 6.05556 3.60179 0.05697 -0.03687 0.02768 -0.02565 -847.31915 -1647.78533 -45.51063 -0.00972 0.00000 0.00000 0.00000 + C 4.63431 2.44649 10.23565 -0.07731 0.08183 -0.01167 886.66303 -425.14522 -425.55104 0.04446 0.00000 0.00000 0.00000 + C 7.47768 2.47685 9.89909 -0.03190 -0.00842 0.01666 878.03408 655.47637 -33.22061 0.01831 0.00000 0.00000 0.00000 + C 5.28361 3.66814 10.04125 0.03205 0.05315 0.01382 905.33577 -714.24085 814.14357 -0.03586 0.00000 0.00000 0.00000 + C 6.71933 3.67422 9.95476 0.00667 0.02609 -0.00527 1296.98717 -807.44727 214.69852 0.00508 0.00000 0.00000 0.00000 +32 +time= 81.000 (fs) Energy= -186.49357 (Hartree) Temperature= 957.922 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.29595 -0.01093 -0.04038 -0.06941 -0.03362 -0.01450 -584.28909 223.45831 -720.29504 -0.00952 0.00000 0.00000 0.00000 + C 2.48934 0.03922 -0.16765 0.00001 -0.01076 0.00519 -651.68328 556.59722 -1190.67504 -0.00221 0.00000 0.00000 0.00000 + C 0.35339 1.20105 -0.03658 0.00632 0.03176 -0.00969 360.66320 -401.00988 1031.01343 0.01221 0.00000 0.00000 0.00000 + C 1.78184 1.24917 -0.08580 -0.01327 0.01142 -0.00548 -561.68640 904.56781 604.60974 0.01534 0.00000 0.00000 0.00000 + C 0.40832 -0.00048 9.86822 -0.05600 0.04046 0.02856 564.17950 -824.44237 406.80531 0.00812 0.00000 0.00000 0.00000 + C 3.19945 0.04021 10.26220 -0.00532 -0.00164 -0.01672 134.58368 772.87037 103.76672 0.02927 0.00000 0.00000 0.00000 + C 1.03543 1.26705 10.06538 0.05542 -0.01519 0.00258 -559.58321 -268.63564 -446.97727 -0.01733 0.00000 0.00000 0.00000 + C 2.50769 1.25847 10.27899 -0.04944 0.01479 -0.02082 -713.94434 1268.82547 522.65440 -0.00533 0.00000 0.00000 0.00000 + C -0.38736 2.44396 -0.08196 0.05450 -0.01803 -0.00965 -483.46811 902.33190 197.77518 -0.01038 0.00000 0.00000 0.00000 + C 2.44244 2.49335 -0.08711 0.05638 -0.01239 -0.00170 -166.72746 558.09090 46.98223 -0.02572 0.00000 0.00000 0.00000 + C 0.38473 3.66001 -0.24453 -0.05955 0.02360 0.03602 -723.82163 -1317.90481 -1253.49717 0.00079 0.00000 0.00000 0.00000 + C 1.75084 3.74744 -0.19745 0.04875 -0.04262 0.00401 -11.57389 1480.67724 1517.35883 0.01477 0.00000 0.00000 0.00000 + C 0.36589 2.50301 10.00516 -0.00239 -0.02169 -0.01256 107.27039 -122.85334 1606.45001 0.01129 0.00000 0.00000 0.00000 + C 3.20758 2.47432 10.24305 -0.00791 0.02669 0.00169 1098.52061 91.61015 -1420.31285 -0.00876 0.00000 0.00000 0.00000 + C 1.06018 3.71148 9.96746 0.06129 -0.00004 0.01140 480.14319 -501.41029 -853.40723 0.00930 0.00000 0.00000 0.00000 + C 2.51905 3.74983 10.12749 -0.03243 -0.04893 0.00884 -193.89086 482.73965 -31.22076 -0.02415 0.00000 0.00000 0.00000 + C 3.90973 -0.00033 -0.12814 -0.01748 -0.01750 0.00980 -616.58399 -980.41791 56.76937 -0.00452 0.00000 0.00000 0.00000 + C 6.69655 -0.05380 0.01517 0.07590 -0.03926 0.00026 450.44159 -195.38303 1129.43399 -0.00749 0.00000 0.00000 0.00000 + C 4.60131 1.20813 -0.03758 0.04240 -0.02844 0.00484 362.15306 63.61727 -1177.39811 0.01839 0.00000 0.00000 0.00000 + C 6.03898 1.13774 0.00524 -0.02094 0.03781 -0.00428 -164.51125 -757.12379 -1286.55600 0.00588 0.00000 0.00000 0.00000 + C 4.58689 0.05939 10.10932 0.01189 -0.06423 0.01107 63.32019 -526.17315 -1799.63321 -0.00894 0.00000 0.00000 0.00000 + C 7.47506 0.00565 9.97067 -0.02347 0.00741 -0.01560 1000.77944 752.56228 1896.65913 -0.01433 0.00000 0.00000 0.00000 + C 5.21867 1.27823 10.08118 0.13877 -0.06463 0.00095 283.91430 -727.86336 -711.63084 0.02092 0.00000 0.00000 0.00000 + C 6.74640 1.26696 10.01763 -0.01078 -0.02743 -0.01326 -90.33239 696.30652 1299.21329 -0.03856 0.00000 0.00000 0.00000 + C 3.95957 2.40097 0.00148 -0.09150 0.07227 -0.01907 -1008.27277 -1217.26499 770.20758 -0.00259 0.00000 0.00000 0.00000 + C 6.75423 2.37588 -0.05719 -0.02152 0.00754 0.01795 -1280.38911 151.63507 -842.18568 0.00743 0.00000 0.00000 0.00000 + C 4.59096 3.67816 -0.04702 0.03997 -0.03214 0.01080 73.89017 1265.54446 42.76000 -0.00553 0.00000 0.00000 0.00000 + C 6.04506 3.58561 0.05540 -0.03053 0.05041 -0.02454 -1049.22751 -1618.50297 -156.83841 -0.00684 0.00000 0.00000 0.00000 + C 4.64037 2.44548 10.23068 -0.07503 0.07540 -0.01233 605.94411 -100.53279 -497.86653 0.04634 0.00000 0.00000 0.00000 + C 7.48558 2.48340 9.89945 -0.03488 -0.01759 0.01969 789.60961 654.81656 35.75623 0.02275 0.00000 0.00000 0.00000 + C 5.29450 3.66287 10.05042 0.03063 0.05488 0.00880 1089.84297 -526.82728 916.43193 -0.03635 0.00000 0.00000 0.00000 + C 6.73327 3.66682 9.95680 -0.00022 0.04169 -0.00244 1394.72926 -739.90556 203.84676 0.00576 0.00000 0.00000 0.00000 +32 +time= 82.000 (fs) Energy= -186.49323 (Hartree) Temperature= 1058.498 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.30506 -0.01001 -0.04858 -0.06143 -0.03838 -0.01205 -910.58219 92.76776 -820.71670 -0.00810 0.00000 0.00000 0.00000 + C 2.48247 0.04463 -0.17998 0.00311 -0.00706 0.01132 -686.85691 540.94744 -1232.89248 -0.00195 0.00000 0.00000 0.00000 + C 0.35746 1.19817 -0.02613 -0.00553 0.03774 -0.01183 406.95092 -287.80281 1045.55843 0.00947 0.00000 0.00000 0.00000 + C 1.77535 1.25919 -0.07966 -0.00787 0.00557 -0.00826 -648.38323 1001.91813 614.02068 0.01663 0.00000 0.00000 0.00000 + C 0.41189 -0.00745 9.87372 -0.05579 0.04529 0.02790 356.84551 -697.17062 550.08552 0.00981 0.00000 0.00000 0.00000 + C 3.20064 0.04828 10.26259 -0.01119 -0.00404 -0.01898 119.22816 807.63958 38.38610 0.02488 0.00000 0.00000 0.00000 + C 1.03188 1.26357 10.06078 0.05845 -0.01200 0.00721 -354.48771 -347.64420 -460.12540 -0.01552 0.00000 0.00000 0.00000 + C 2.49807 1.27247 10.28362 -0.03613 0.00331 -0.02435 -962.43258 1400.14751 462.51002 -0.00709 0.00000 0.00000 0.00000 + C -0.39014 2.45271 -0.08028 0.04613 -0.03275 -0.00920 -278.18322 874.47984 167.49879 -0.01084 0.00000 0.00000 0.00000 + C 2.44307 2.49870 -0.08669 0.05220 -0.01065 0.00206 63.63163 535.63161 42.31491 -0.02248 0.00000 0.00000 0.00000 + C 0.37457 3.64712 -0.25621 -0.04550 0.04197 0.03984 -1015.79635 -1288.85591 -1168.19108 0.00006 0.00000 0.00000 0.00000 + C 1.75278 3.76123 -0.18129 0.03420 -0.05580 -0.00256 194.77297 1379.66935 1616.32028 0.01366 0.00000 0.00000 0.00000 + C 0.36692 2.50080 10.02155 -0.00011 -0.02110 -0.01812 102.89939 -221.57492 1639.86225 0.01106 0.00000 0.00000 0.00000 + C 3.21883 2.47642 10.22815 -0.01940 0.03068 0.00502 1124.21335 209.87905 -1489.77515 -0.00659 0.00000 0.00000 0.00000 + C 1.06784 3.70619 9.95895 0.05584 0.00007 0.01566 766.27867 -528.66002 -851.04530 0.00893 0.00000 0.00000 0.00000 + C 2.51563 3.75285 10.12753 -0.02105 -0.04621 0.00685 -342.09197 301.04812 4.64636 -0.02274 0.00000 0.00000 0.00000 + C 3.90249 -0.01141 -0.12713 -0.01125 0.00221 0.00739 -724.10253 -1107.65826 101.46267 -0.00336 0.00000 0.00000 0.00000 + C 6.70452 -0.05752 0.02708 0.06375 -0.04145 -0.00533 797.00895 -372.65400 1191.52496 -0.01205 0.00000 0.00000 0.00000 + C 4.60693 1.20759 -0.04978 0.02705 -0.03561 0.00625 561.73712 -53.69630 -1220.39785 0.01667 0.00000 0.00000 0.00000 + C 6.03636 1.13137 -0.00850 -0.01631 0.03852 -0.00171 -262.33414 -637.47035 -1374.16115 0.00859 0.00000 0.00000 0.00000 + C 4.58806 0.05112 10.09082 0.01423 -0.05855 0.01636 117.22497 -827.32170 -1849.77650 -0.00852 0.00000 0.00000 0.00000 + C 7.48461 0.01390 9.99000 -0.02815 -0.00036 -0.01875 955.12773 824.66019 1932.84953 -0.01690 0.00000 0.00000 0.00000 + C 5.22755 1.26781 10.07372 0.12838 -0.04869 0.00397 888.44885 -1041.59060 -746.00438 0.01931 0.00000 0.00000 0.00000 + C 6.74499 1.27314 10.03077 -0.00373 -0.03196 -0.01573 -141.01387 617.41906 1313.06244 -0.03981 0.00000 0.00000 0.00000 + C 3.94506 2.39121 0.00879 -0.07518 0.08440 -0.02242 -1451.24993 -976.12479 730.82440 -0.00706 0.00000 0.00000 0.00000 + C 6.73982 2.37780 -0.06530 -0.00788 -0.00231 0.01766 -1440.91113 191.85674 -811.40892 0.00739 0.00000 0.00000 0.00000 + C 4.59343 3.69013 -0.04611 0.02600 -0.05706 0.01146 247.56096 1197.39842 90.97374 -0.00384 0.00000 0.00000 0.00000 + C 6.03271 3.57069 0.05271 -0.02153 0.07073 -0.02258 -1235.54407 -1491.83704 -269.49110 -0.00278 0.00000 0.00000 0.00000 + C 4.64357 2.44763 10.22491 -0.06455 0.05963 -0.01397 320.07076 214.18940 -577.05514 0.04544 0.00000 0.00000 0.00000 + C 7.49242 2.48956 9.90066 -0.03588 -0.02655 0.02253 684.12330 615.47493 121.30394 0.02640 0.00000 0.00000 0.00000 + C 5.30729 3.65965 10.06045 0.02673 0.05398 0.00361 1278.74647 -322.24024 1003.31965 -0.03494 0.00000 0.00000 0.00000 + C 6.74796 3.66079 9.95884 -0.00742 0.05654 0.00076 1469.10013 -602.82541 204.51648 0.00629 0.00000 0.00000 0.00000 +32 +time= 83.000 (fs) Energy= -186.49201 (Hartree) Temperature= 1171.638 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.31726 -0.01066 -0.05774 -0.04950 -0.03970 -0.00906 -1220.05383 -65.22462 -915.73643 -0.00625 0.00000 0.00000 0.00000 + C 2.47537 0.05003 -0.19248 0.00589 -0.00350 0.01738 -710.38559 539.88274 -1250.75853 -0.00176 0.00000 0.00000 0.00000 + C 0.36152 1.19674 -0.01562 -0.01799 0.04018 -0.01410 405.18936 -142.97894 1051.23013 0.00557 0.00000 0.00000 0.00000 + C 1.76819 1.26998 -0.07354 -0.00157 -0.00129 -0.01115 -716.46625 1079.11684 611.77835 0.01739 0.00000 0.00000 0.00000 + C 0.41328 -0.01287 9.88070 -0.05176 0.04665 0.02707 139.08650 -542.18590 697.94057 0.01054 0.00000 0.00000 0.00000 + C 3.20142 0.05662 10.26218 -0.01661 -0.00714 -0.02116 78.07099 833.63381 -40.13772 0.01891 0.00000 0.00000 0.00000 + C 1.03063 1.25940 10.05623 0.05790 -0.00778 0.01152 -125.31959 -417.19663 -454.10631 -0.01223 0.00000 0.00000 0.00000 + C 2.48639 1.28736 10.28746 -0.01943 -0.00880 -0.02777 -1167.30336 1489.02830 383.87278 -0.00895 0.00000 0.00000 0.00000 + C -0.39111 2.46053 -0.07891 0.03370 -0.04686 -0.00825 -97.24702 782.17988 137.39318 -0.01020 0.00000 0.00000 0.00000 + C 2.44596 2.50389 -0.08616 0.04455 -0.00834 0.00571 288.59884 519.05426 53.31538 -0.01750 0.00000 0.00000 0.00000 + C 0.36194 3.63532 -0.26682 -0.02709 0.05945 0.04316 -1263.29023 -1179.58638 -1061.52308 -0.00037 0.00000 0.00000 0.00000 + C 1.75629 3.77340 -0.16437 0.01714 -0.06728 -0.00956 350.32731 1216.52357 1691.86165 0.01121 0.00000 0.00000 0.00000 + C 0.36800 2.49757 10.03806 0.00268 -0.01923 -0.02377 107.89592 -323.01898 1650.60031 0.00990 0.00000 0.00000 0.00000 + C 3.22984 2.47994 10.21267 -0.03201 0.03266 0.00846 1101.92542 351.30623 -1548.10701 -0.00349 0.00000 0.00000 0.00000 + C 1.07829 3.70063 9.95065 0.04433 0.00097 0.01967 1044.25257 -556.62749 -830.06932 0.00802 0.00000 0.00000 0.00000 + C 2.51113 3.75406 10.12787 -0.00745 -0.04034 0.00484 -449.76728 120.95956 33.96479 -0.01933 0.00000 0.00000 0.00000 + C 3.89439 -0.02298 -0.12574 -0.00384 0.02151 0.00475 -810.57617 -1157.49833 138.25480 -0.00178 0.00000 0.00000 0.00000 + C 6.71562 -0.06321 0.03941 0.04648 -0.03853 -0.01149 1110.21183 -568.53755 1232.58852 -0.01647 0.00000 0.00000 0.00000 + C 4.61400 1.20551 -0.06237 0.00714 -0.03753 0.00808 706.58411 -207.76463 -1259.10134 0.01359 0.00000 0.00000 0.00000 + C 6.03290 1.12629 -0.02305 -0.00881 0.03596 0.00145 -345.60823 -508.04057 -1454.87376 0.01082 0.00000 0.00000 0.00000 + C 4.58990 0.03992 10.07203 0.01711 -0.04880 0.02183 183.85989 -1120.09431 -1879.20175 -0.00779 0.00000 0.00000 0.00000 + C 7.49347 0.02257 10.00956 -0.03160 -0.00831 -0.02180 886.65024 867.21037 1956.59622 -0.01870 0.00000 0.00000 0.00000 + C 5.24236 1.25477 10.06603 0.10957 -0.02777 0.00774 1480.90377 -1303.98326 -769.04856 0.01630 0.00000 0.00000 0.00000 + C 6.74334 1.27828 10.04393 0.00399 -0.03545 -0.01809 -164.41097 514.72407 1316.47611 -0.03870 0.00000 0.00000 0.00000 + C 3.92658 2.38451 0.01553 -0.05261 0.08774 -0.02563 -1848.01997 -670.05306 674.71108 -0.01158 0.00000 0.00000 0.00000 + C 6.72431 2.37972 -0.07310 0.00662 -0.01156 0.01712 -1551.40384 192.30591 -779.81003 0.00650 0.00000 0.00000 0.00000 + C 4.59715 3.70032 -0.04466 0.00931 -0.07707 0.01166 371.13445 1019.16758 144.48903 -0.00113 0.00000 0.00000 0.00000 + C 6.01878 3.55798 0.04891 -0.00952 0.08693 -0.01988 -1393.00037 -1271.34826 -379.74406 0.00198 0.00000 0.00000 0.00000 + C 4.64420 2.45241 10.21823 -0.04722 0.03801 -0.01619 63.15897 478.75424 -667.23198 0.04195 0.00000 0.00000 0.00000 + C 7.49810 2.49491 9.90289 -0.03488 -0.03452 0.02518 568.36628 535.66261 223.42902 0.02888 0.00000 0.00000 0.00000 + C 5.32190 3.65854 10.07117 0.02021 0.05043 -0.00167 1460.53955 -110.31783 1072.27050 -0.03197 0.00000 0.00000 0.00000 + C 6.76313 3.65684 9.96103 -0.01455 0.06945 0.00415 1516.09667 -395.05324 218.67745 0.00666 0.00000 0.00000 0.00000 +32 +time= 84.000 (fs) Energy= -186.48713 (Hartree) Temperature= 1277.624 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.33219 -0.01303 -0.06776 -0.03330 -0.03781 -0.00561 -1493.28873 -237.01071 -1001.65512 -0.00381 0.00000 0.00000 0.00000 + C 2.46814 0.05556 -0.20490 0.00817 -0.00092 0.02329 -722.25363 553.00394 -1241.89995 -0.00173 0.00000 0.00000 0.00000 + C 0.36501 1.19694 -0.00516 -0.03034 0.03940 -0.01658 349.84850 20.02991 1045.89828 0.00061 0.00000 0.00000 0.00000 + C 1.76058 1.28127 -0.06758 0.00514 -0.00870 -0.01407 -760.28129 1129.55888 596.17983 0.01756 0.00000 0.00000 0.00000 + C 0.41255 -0.01660 9.88919 -0.04398 0.04466 0.02598 -73.27460 -372.43794 848.91641 0.01019 0.00000 0.00000 0.00000 + C 3.20154 0.06509 10.26086 -0.02052 -0.01083 -0.02317 11.64307 846.53857 -132.00516 0.01164 0.00000 0.00000 0.00000 + C 1.03177 1.25468 10.05195 0.05366 -0.00283 0.01538 113.75523 -471.83020 -428.82845 -0.00752 0.00000 0.00000 0.00000 + C 2.47329 1.30265 10.29032 -0.00003 -0.02083 -0.03098 -1310.24804 1528.87322 285.94555 -0.01067 0.00000 0.00000 0.00000 + C -0.39070 2.46677 -0.07781 0.01885 -0.05962 -0.00693 40.62466 623.92682 109.49459 -0.00842 0.00000 0.00000 0.00000 + C 2.45088 2.50900 -0.08536 0.03273 -0.00576 0.00901 492.51753 510.56617 80.25347 -0.01091 0.00000 0.00000 0.00000 + C 0.34750 3.62544 -0.27616 -0.00676 0.07483 0.04588 -1443.70053 -988.58300 -933.52175 -0.00064 0.00000 0.00000 0.00000 + C 1.76070 3.78334 -0.14698 -0.00011 -0.07576 -0.01666 441.15228 994.19579 1739.00348 0.00755 0.00000 0.00000 0.00000 + C 0.36925 2.49335 10.05441 0.00570 -0.01623 -0.02954 124.83098 -421.33202 1635.30060 0.00787 0.00000 0.00000 0.00000 + C 3.24008 2.48502 10.19674 -0.04481 0.03246 0.01194 1023.25616 508.05208 -1592.48544 0.00001 0.00000 0.00000 0.00000 + C 1.09115 3.69481 9.94275 0.02697 0.00274 0.02346 1286.40733 -581.37573 -789.67658 0.00670 0.00000 0.00000 0.00000 + C 2.50609 3.75362 10.12844 0.00776 -0.03191 0.00284 -504.71146 -43.91886 56.21577 -0.01394 0.00000 0.00000 0.00000 + C 3.88570 -0.03425 -0.12409 0.00433 0.03858 0.00196 -868.92366 -1126.28357 165.52611 0.00011 0.00000 0.00000 0.00000 + C 6.72927 -0.07082 0.05189 0.02407 -0.03141 -0.01806 1364.91289 -761.45848 1247.72508 -0.02021 0.00000 0.00000 0.00000 + C 4.62173 1.20173 -0.07527 -0.01578 -0.03475 0.01044 773.47087 -377.74156 -1290.13320 0.00939 0.00000 0.00000 0.00000 + C 6.02889 1.12247 -0.03829 0.00072 0.03077 0.00536 -400.90444 -381.85020 -1524.17641 0.01231 0.00000 0.00000 0.00000 + C 4.59256 0.02607 10.05319 0.02018 -0.03524 0.02745 265.94181 -1385.17952 -1884.05205 -0.00738 0.00000 0.00000 0.00000 + C 7.50146 0.03134 10.02922 -0.03375 -0.01612 -0.02472 798.56628 876.88427 1965.55299 -0.01956 0.00000 0.00000 0.00000 + C 5.26258 1.23988 10.05827 0.08368 -0.00593 0.01156 2022.42203 -1489.40517 -776.10901 0.01288 0.00000 0.00000 0.00000 + C 6.74178 1.28219 10.05701 0.01265 -0.03762 -0.02012 -156.02705 391.00496 1307.95872 -0.03524 0.00000 0.00000 0.00000 + C 3.90491 2.38118 0.02154 -0.02405 0.08356 -0.02866 -2167.02374 -332.66108 600.96189 -0.01565 0.00000 0.00000 0.00000 + C 6.70827 2.38125 -0.08058 0.02053 -0.01912 0.01643 -1603.79452 153.20311 -747.62889 0.00481 0.00000 0.00000 0.00000 + C 4.60144 3.70777 -0.04265 -0.00998 -0.09076 0.01128 429.83762 745.07295 201.39854 0.00220 0.00000 0.00000 0.00000 + C 6.00372 3.54829 0.04407 0.00557 0.09753 -0.01669 -1505.60233 -968.52323 -483.77624 0.00683 0.00000 0.00000 0.00000 + C 4.64287 2.45906 10.21053 -0.02532 0.01487 -0.01822 -133.90433 664.77075 -770.51358 0.03611 0.00000 0.00000 0.00000 + C 7.50260 2.49908 9.90631 -0.03219 -0.04053 0.02761 449.86669 417.00914 341.79092 0.02989 0.00000 0.00000 0.00000 + C 5.33812 3.65952 10.08238 0.01120 0.04422 -0.00695 1621.93504 97.85122 1120.73090 -0.02777 0.00000 0.00000 0.00000 + C 6.77845 3.65563 9.96351 -0.02102 0.07915 0.00766 1532.94938 -120.95051 247.60870 0.00678 0.00000 0.00000 0.00000 +32 +time= 85.000 (fs) Energy= -186.47627 (Hartree) Temperature= 1353.862 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.34927 -0.01712 -0.07851 -0.01261 -0.03319 -0.00192 -1707.83367 -408.84301 -1074.79557 -0.00053 0.00000 0.00000 0.00000 + C 2.46091 0.06133 -0.21695 0.00970 0.00004 0.02896 -723.17558 576.30828 -1204.42666 -0.00196 0.00000 0.00000 0.00000 + C 0.36740 1.19882 0.00511 -0.04161 0.03604 -0.01934 238.54777 187.92058 1027.06183 -0.00505 0.00000 0.00000 0.00000 + C 1.75283 1.29276 -0.06192 0.01157 -0.01624 -0.01683 -775.92980 1148.27007 565.83771 0.01701 0.00000 0.00000 0.00000 + C 0.40992 -0.01861 9.89920 -0.03293 0.03980 0.02447 -263.17761 -201.56933 1000.65885 0.00867 0.00000 0.00000 0.00000 + C 3.20079 0.07351 10.25850 -0.02209 -0.01493 -0.02497 -74.72961 842.30119 -236.72769 0.00336 0.00000 0.00000 0.00000 + C 1.03523 1.24961 10.04810 0.04583 0.00245 0.01876 346.67523 -507.06098 -384.84720 -0.00159 0.00000 0.00000 0.00000 + C 2.45954 1.31781 10.29200 0.02108 -0.03218 -0.03378 -1374.85736 1515.86229 168.71697 -0.01189 0.00000 0.00000 0.00000 + C -0.38948 2.47079 -0.07696 0.00331 -0.06976 -0.00544 122.48035 402.05628 85.46393 -0.00564 0.00000 0.00000 0.00000 + C 2.45744 2.51411 -0.08413 0.01621 -0.00323 0.01174 655.39668 511.26113 122.28359 -0.00283 0.00000 0.00000 0.00000 + C 0.33207 3.61824 -0.28401 0.01322 0.08646 0.04800 -1543.39381 -720.23850 -785.16319 -0.00114 0.00000 0.00000 0.00000 + C 1.76532 3.79056 -0.12944 -0.01574 -0.07990 -0.02367 462.38215 722.15780 1753.92462 0.00284 0.00000 0.00000 0.00000 + C 0.37080 2.48824 10.07032 0.00856 -0.01234 -0.03527 155.12755 -510.81414 1590.55336 0.00508 0.00000 0.00000 0.00000 + C 3.24892 2.49172 10.18054 -0.05631 0.03000 0.01539 883.79986 670.54971 -1620.35217 0.00337 0.00000 0.00000 0.00000 + C 1.10579 3.68883 9.93546 0.00468 0.00526 0.02700 1463.96613 -598.37531 -729.21997 0.00514 0.00000 0.00000 0.00000 + C 2.50112 3.75180 10.12915 0.02376 -0.02155 0.00100 -496.66863 -181.26141 70.92803 -0.00675 0.00000 0.00000 0.00000 + C 3.87676 -0.04443 -0.12227 0.01279 0.05203 -0.00077 -893.35301 -1018.29578 181.89601 0.00214 0.00000 0.00000 0.00000 + C 6.74461 -0.08014 0.06421 -0.00320 -0.02155 -0.02473 1534.06758 -932.02730 1232.55108 -0.02269 0.00000 0.00000 0.00000 + C 4.62918 1.19630 -0.08837 -0.03927 -0.02887 0.01321 744.68193 -543.54039 -1309.49427 0.00444 0.00000 0.00000 0.00000 + C 6.02472 1.11977 -0.05406 0.01089 0.02404 0.00999 -417.56925 -270.28986 -1576.57521 0.01283 0.00000 0.00000 0.00000 + C 4.59621 0.01004 10.03459 0.02292 -0.01849 0.03307 364.50369 -1602.65247 -1860.56051 -0.00769 0.00000 0.00000 0.00000 + C 7.50841 0.03986 10.04879 -0.03446 -0.02346 -0.02750 694.89351 851.72830 1957.48120 -0.01937 0.00000 0.00000 0.00000 + C 5.28735 1.22400 10.05062 0.05225 0.01350 0.01471 2476.43018 -1587.81883 -765.39577 0.00992 0.00000 0.00000 0.00000 + C 6.74068 1.28470 10.06988 0.02253 -0.03820 -0.02166 -110.09348 250.86453 1287.03366 -0.02955 0.00000 0.00000 0.00000 + C 3.88116 2.38123 0.02663 0.00971 0.07400 -0.03143 -2375.55402 4.93313 509.03902 -0.01867 0.00000 0.00000 0.00000 + C 6.69231 2.38205 -0.08773 0.03271 -0.02393 0.01568 -1595.73718 79.74258 -714.88668 0.00252 0.00000 0.00000 0.00000 + C 4.60553 3.71175 -0.04006 -0.03132 -0.09742 0.01039 408.72880 397.23871 259.02717 0.00557 0.00000 0.00000 0.00000 + C 5.98816 3.54226 0.03829 0.02348 0.10153 -0.01325 -1556.08829 -603.05539 -578.35331 0.01118 0.00000 0.00000 0.00000 + C 4.64039 2.46667 10.20167 -0.00137 -0.00619 -0.01957 -247.75620 760.45103 -885.71567 0.02819 0.00000 0.00000 0.00000 + C 7.50596 2.50174 9.91107 -0.02830 -0.04357 0.02978 335.65076 265.82572 475.49894 0.02908 0.00000 0.00000 0.00000 + C 5.35561 3.66242 10.09384 0.00012 0.03561 -0.01220 1749.21891 289.97087 1146.37358 -0.02263 0.00000 0.00000 0.00000 + C 6.79365 3.65771 9.96643 -0.02620 0.08428 0.01108 1519.36641 208.40050 292.18431 0.00664 0.00000 0.00000 0.00000 +32 +time= 86.000 (fs) Energy= -186.45854 (Hartree) Temperature= 1382.800 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.36767 -0.02280 -0.08983 0.01209 -0.02651 0.00169 -1839.50961 -567.97109 -1132.36099 0.00387 0.00000 0.00000 0.00000 + C 2.45376 0.06736 -0.22832 0.01040 -0.00116 0.03442 -715.29811 602.89717 -1137.30347 -0.00253 0.00000 0.00000 0.00000 + C 0.36814 1.20231 0.01504 -0.05069 0.03079 -0.02233 73.52520 348.95346 992.26951 -0.01087 0.00000 0.00000 0.00000 + C 1.74520 1.30408 -0.05672 0.01717 -0.02344 -0.01931 -762.58324 1132.26063 520.50779 0.01562 0.00000 0.00000 0.00000 + C 0.40577 -0.01904 9.91070 -0.01941 0.03290 0.02252 -414.52630 -42.49788 1149.95276 0.00600 0.00000 0.00000 0.00000 + C 3.19907 0.08169 10.25496 -0.02077 -0.01925 -0.02651 -171.58683 817.80222 -353.31334 -0.00545 0.00000 0.00000 0.00000 + C 1.04080 1.24441 10.04487 0.03480 0.00758 0.02156 556.41129 -519.96808 -323.26624 0.00514 0.00000 0.00000 0.00000 + C 2.44606 1.33230 10.29234 0.04277 -0.04236 -0.03608 -1348.75127 1449.31174 33.47455 -0.01237 0.00000 0.00000 0.00000 + C -0.38806 2.47204 -0.07629 -0.01116 -0.07558 -0.00414 142.12742 125.46775 66.24675 -0.00230 0.00000 0.00000 0.00000 + C 2.46498 2.51932 -0.08236 -0.00518 -0.00107 0.01369 754.02406 521.04357 177.40479 0.00655 0.00000 0.00000 0.00000 + C 0.31648 3.61436 -0.29019 0.03099 0.09245 0.04956 -1558.26313 -387.60233 -618.31194 -0.00232 0.00000 0.00000 0.00000 + C 1.76949 3.79473 -0.11210 -0.02876 -0.07883 -0.03036 417.03789 417.33692 1734.14738 -0.00277 0.00000 0.00000 0.00000 + C 0.37278 2.48238 10.08546 0.01082 -0.00783 -0.04070 198.44786 -586.42495 1514.24106 0.00183 0.00000 0.00000 0.00000 + C 3.25578 2.50000 10.16424 -0.06482 0.02530 0.01863 686.18280 828.17691 -1629.72570 0.00612 0.00000 0.00000 0.00000 + C 1.12130 3.68279 9.92898 -0.02080 0.00824 0.03023 1550.94528 -603.60050 -648.58237 0.00340 0.00000 0.00000 0.00000 + C 2.49693 3.74900 10.12993 0.03932 -0.00989 -0.00067 -418.92857 -280.70934 78.30986 0.00181 0.00000 0.00000 0.00000 + C 3.86796 -0.05288 -0.12040 0.02092 0.06112 -0.00343 -880.23035 -844.96320 186.85557 0.00413 0.00000 0.00000 0.00000 + C 6.76052 -0.09080 0.07606 -0.03451 -0.01046 -0.03098 1590.90581 -1065.92435 1184.39533 -0.02352 0.00000 0.00000 0.00000 + C 4.63531 1.18939 -0.10150 -0.06057 -0.02156 0.01611 612.75057 -690.58842 -1313.79970 -0.00084 0.00000 0.00000 0.00000 + C 6.02081 1.11796 -0.07013 0.01995 0.01679 0.01511 -390.63423 -181.00901 -1606.75319 0.01213 0.00000 0.00000 0.00000 + C 4.60099 -0.00751 10.01652 0.02488 0.00054 0.03862 478.19637 -1754.39766 -1806.15886 -0.00884 0.00000 0.00000 0.00000 + C 7.51422 0.04777 10.06810 -0.03367 -0.02992 -0.03003 581.02114 791.58489 1930.83678 -0.01804 0.00000 0.00000 0.00000 + C 5.31546 1.20797 10.04323 0.01697 0.02871 0.01669 2811.02164 -1603.58649 -738.42152 0.00787 0.00000 0.00000 0.00000 + C 6.74049 1.28571 10.08242 0.03373 -0.03696 -0.02258 -19.82014 100.79897 1254.33452 -0.02201 0.00000 0.00000 0.00000 + C 3.85672 2.38442 0.03063 0.04703 0.06134 -0.03352 -2443.45773 318.12194 399.33628 -0.02009 0.00000 0.00000 0.00000 + C 6.67701 2.38187 -0.09454 0.04241 -0.02539 0.01499 -1530.59468 -17.83530 -681.46696 0.00001 0.00000 0.00000 0.00000 + C 4.60848 3.71178 -0.03691 -0.05343 -0.09717 0.00911 295.01793 3.44370 314.73448 0.00845 0.00000 0.00000 0.00000 + C 5.97288 3.54025 0.03168 0.04326 0.09869 -0.00985 -1528.16004 -201.30128 -661.04621 0.01445 0.00000 0.00000 0.00000 + C 4.63774 2.47436 10.19158 0.02180 -0.02302 -0.01990 -264.91663 769.14647 -1009.22619 0.01877 0.00000 0.00000 0.00000 + C 7.50827 2.50268 9.91730 -0.02375 -0.04282 0.03167 231.36858 93.74465 623.13694 0.02626 0.00000 0.00000 0.00000 + C 5.37391 3.66696 10.10531 -0.01231 0.02506 -0.01734 1829.99570 453.88328 1147.23479 -0.01679 0.00000 0.00000 0.00000 + C 6.80843 3.66346 9.96995 -0.02958 0.08372 0.01425 1478.28132 574.40562 352.31751 0.00628 0.00000 0.00000 0.00000 +32 +time= 87.000 (fs) Energy= -186.43487 (Hartree) Temperature= 1358.738 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.38633 -0.02983 -0.10156 0.03946 -0.01829 0.00482 -1866.19820 -703.89153 -1173.26005 0.00951 0.00000 0.00000 0.00000 + C 2.44674 0.07359 -0.23872 0.01030 -0.00452 0.03966 -701.61640 623.47310 -1040.20449 -0.00354 0.00000 0.00000 0.00000 + C 0.36676 1.20724 0.02443 -0.05659 0.02418 -0.02560 -137.34311 493.71426 939.79086 -0.01623 0.00000 0.00000 0.00000 + C 1.73798 1.31489 -0.05211 0.02142 -0.03001 -0.02135 -722.30146 1081.17645 460.85788 0.01334 0.00000 0.00000 0.00000 + C 0.40063 -0.01809 9.92363 -0.00444 0.02488 0.02000 -513.96451 94.60217 1293.49309 0.00241 0.00000 0.00000 0.00000 + C 3.19641 0.08940 10.25016 -0.01652 -0.02356 -0.02773 -266.52914 771.09778 -480.29811 -0.01420 0.00000 0.00000 0.00000 + C 1.04807 1.23931 10.04240 0.02124 0.01206 0.02379 726.86533 -509.96781 -246.05671 0.01221 0.00000 0.00000 0.00000 + C 2.43380 1.34562 10.29116 0.06384 -0.05099 -0.03781 -1225.19146 1331.74300 -117.58271 -0.01208 0.00000 0.00000 0.00000 + C -0.38705 2.47016 -0.07578 -0.02320 -0.07543 -0.00342 101.04825 -188.31766 51.41787 0.00105 0.00000 0.00000 0.00000 + C 2.47262 2.52471 -0.07993 -0.03057 0.00031 0.01479 764.02312 538.53412 242.56949 0.01684 0.00000 0.00000 0.00000 + C 0.30155 3.61422 -0.29455 0.04529 0.09118 0.05085 -1493.28329 -13.67697 -435.36619 -0.00449 0.00000 0.00000 0.00000 + C 1.77262 3.79576 -0.09531 -0.03885 -0.07231 -0.03673 313.27073 102.16242 1679.13598 -0.00894 0.00000 0.00000 0.00000 + C 0.37531 2.47594 10.09952 0.01212 -0.00294 -0.04559 252.52543 -644.28129 1406.27867 -0.00145 0.00000 0.00000 0.00000 + C 3.26019 2.50970 10.14804 -0.06843 0.01850 0.02158 441.51730 970.00072 -1620.12887 0.00802 0.00000 0.00000 0.00000 + C 1.13659 3.67685 9.92349 -0.04699 0.01138 0.03320 1528.69241 -594.32209 -548.52489 0.00145 0.00000 0.00000 0.00000 + C 2.49422 3.74565 10.13072 0.05278 0.00245 -0.00227 -270.63865 -334.33689 78.65929 0.01119 0.00000 0.00000 0.00000 + C 3.85967 -0.05911 -0.11860 0.02785 0.06577 -0.00589 -829.10970 -622.63819 180.11123 0.00610 0.00000 0.00000 0.00000 + C 6.77564 -0.10235 0.08709 -0.06812 0.00070 -0.03620 1512.45299 -1155.16043 1103.50247 -0.02260 0.00000 0.00000 0.00000 + C 4.63914 1.18128 -0.11452 -0.07695 -0.01397 0.01893 382.95755 -810.80826 -1301.46017 -0.00606 0.00000 0.00000 0.00000 + C 6.01758 1.11678 -0.08624 0.02615 0.00986 0.02031 -322.92775 -117.77902 -1611.02777 0.01022 0.00000 0.00000 0.00000 + C 4.60702 -0.02577 9.99933 0.02566 0.02064 0.04385 603.47600 -1826.27187 -1719.61956 -0.01054 0.00000 0.00000 0.00000 + C 7.51885 0.05476 10.08696 -0.03131 -0.03519 -0.03199 463.46065 698.70695 1885.52372 -0.01560 0.00000 0.00000 0.00000 + C 5.34547 1.19246 10.03624 -0.02038 0.03949 0.01721 3001.49601 -1550.16084 -699.31435 0.00656 0.00000 0.00000 0.00000 + C 6.74170 1.28520 10.09454 0.04585 -0.03390 -0.02268 121.76478 -51.00039 1211.87449 -0.01298 0.00000 0.00000 0.00000 + C 3.83324 2.39032 0.03337 0.08552 0.04729 -0.03475 -2348.17595 590.53976 274.54476 -0.01967 0.00000 0.00000 0.00000 + C 6.66284 2.38061 -0.10101 0.04949 -0.02350 0.01432 -1416.22673 -125.77562 -647.12571 -0.00218 0.00000 0.00000 0.00000 + C 4.60930 3.70771 -0.03325 -0.07398 -0.09086 0.00759 81.93804 -406.65460 366.36451 0.01048 0.00000 0.00000 0.00000 + C 5.95878 3.54232 0.02437 0.06281 0.08970 -0.00665 -1410.10711 206.86789 -730.71089 0.01618 0.00000 0.00000 0.00000 + C 4.63590 2.48140 10.18022 0.04164 -0.03506 -0.01913 -184.07163 704.47631 -1136.07011 0.00829 0.00000 0.00000 0.00000 + C 7.50968 2.50185 9.92513 -0.01890 -0.03788 0.03313 140.89505 -83.06794 783.04029 0.02140 0.00000 0.00000 0.00000 + C 5.39246 3.67275 10.11654 -0.02515 0.01330 -0.02229 1855.40943 578.87534 1122.36591 -0.01034 0.00000 0.00000 0.00000 + C 6.82259 3.67298 9.97422 -0.03106 0.07676 0.01707 1415.89203 952.14113 427.22007 0.00565 0.00000 0.00000 0.00000 +32 +time= 88.000 (fs) Energy= -186.40817 (Hartree) Temperature= 1291.307 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.40405 -0.03792 -0.11355 0.06680 -0.00879 0.00749 -1772.49035 -808.39516 -1198.73612 0.01600 0.00000 0.00000 0.00000 + C 2.43989 0.07988 -0.24786 0.00954 -0.00963 0.04467 -685.47956 628.65720 -913.65719 -0.00504 0.00000 0.00000 0.00000 + C 0.36295 1.21339 0.03312 -0.05853 0.01638 -0.02889 -381.20221 614.82768 868.30044 -0.02071 0.00000 0.00000 0.00000 + C 1.73138 1.32486 -0.04822 0.02393 -0.03574 -0.02285 -660.10600 996.75458 388.66864 0.01039 0.00000 0.00000 0.00000 + C 0.39511 -0.01606 9.93791 0.01094 0.01657 0.01697 -552.69087 203.15294 1427.99102 -0.00169 0.00000 0.00000 0.00000 + C 3.19294 0.09641 10.24400 -0.00971 -0.02748 -0.02858 -346.51115 701.78132 -615.99546 -0.02236 0.00000 0.00000 0.00000 + C 1.05651 1.23452 10.04085 0.00631 0.01552 0.02548 844.68092 -478.97202 -155.48332 0.01922 0.00000 0.00000 0.00000 + C 2.42377 1.35730 10.28834 0.08299 -0.05782 -0.03902 -1003.78261 1168.62764 -281.64500 -0.01131 0.00000 0.00000 0.00000 + C -0.38697 2.46502 -0.07539 -0.03208 -0.06828 -0.00350 7.19910 -513.57310 38.88388 0.00398 0.00000 0.00000 0.00000 + C 2.47927 2.53032 -0.07679 -0.05752 0.00049 0.01514 664.88113 560.79028 314.23077 0.02733 0.00000 0.00000 0.00000 + C 0.28795 3.61792 -0.29693 0.05570 0.08180 0.05200 -1360.47107 370.11159 -238.10093 -0.00754 0.00000 0.00000 0.00000 + C 1.77424 3.79377 -0.07941 -0.04622 -0.06086 -0.04265 161.69020 -198.64645 1589.51028 -0.01514 0.00000 0.00000 0.00000 + C 0.37844 2.46912 10.11221 0.01223 0.00206 -0.04971 313.43782 -681.75050 1268.69346 -0.00429 0.00000 0.00000 0.00000 + C 3.26189 2.52056 10.13212 -0.06585 0.00973 0.02414 170.26364 1085.70581 -1592.35917 0.00901 0.00000 0.00000 0.00000 + C 1.15049 3.67116 9.91919 -0.07101 0.01452 0.03606 1390.09967 -569.46500 -430.05677 -0.00092 0.00000 0.00000 0.00000 + C 2.49364 3.74228 10.13144 0.06213 0.01491 -0.00391 -58.71250 -337.04231 72.03011 0.02078 0.00000 0.00000 0.00000 + C 3.85223 -0.06280 -0.11698 0.03260 0.06617 -0.00812 -743.98081 -369.63900 162.14327 0.00822 0.00000 0.00000 0.00000 + C 6.78848 -0.11432 0.09703 -0.10110 0.01119 -0.04016 1284.16694 -1197.17198 993.70618 -0.02009 0.00000 0.00000 0.00000 + C 4.63987 1.17227 -0.12724 -0.08647 -0.00654 0.02151 73.53406 -901.24981 -1272.45046 -0.01104 0.00000 0.00000 0.00000 + C 6.01533 1.11597 -0.10212 0.02813 0.00366 0.02517 -225.25928 -80.78843 -1588.24136 0.00740 0.00000 0.00000 0.00000 + C 4.61437 -0.04387 9.98331 0.02485 0.04051 0.04850 735.11422 -1810.33235 -1601.85115 -0.01234 0.00000 0.00000 0.00000 + C 7.52235 0.06053 10.10520 -0.02728 -0.03875 -0.03328 349.54060 577.57733 1823.93506 -0.01217 0.00000 0.00000 0.00000 + C 5.37580 1.17802 10.02970 -0.05761 0.04648 0.01634 3032.36148 -1444.04304 -654.10748 0.00573 0.00000 0.00000 0.00000 + C 6.74490 1.28324 10.10617 0.05780 -0.02908 -0.02198 319.75733 -195.85923 1163.30041 -0.00309 0.00000 0.00000 0.00000 + C 3.81245 2.39845 0.03476 0.12161 0.03288 -0.03516 -2079.08092 812.83985 138.60371 -0.01770 0.00000 0.00000 0.00000 + C 6.65022 2.37832 -0.10713 0.05424 -0.01878 0.01363 -1262.71333 -229.70538 -612.08146 -0.00367 0.00000 0.00000 0.00000 + C 4.60703 3.69966 -0.02912 -0.08971 -0.07974 0.00591 -226.70616 -805.44465 412.48562 0.01147 0.00000 0.00000 0.00000 + C 5.94678 3.54825 0.01650 0.07919 0.07587 -0.00381 -1200.21511 592.98281 -787.28569 0.01613 0.00000 0.00000 0.00000 + C 4.63574 2.48724 10.16761 0.05618 -0.04278 -0.01738 -15.72540 584.08833 -1261.05002 -0.00266 0.00000 0.00000 0.00000 + C 7.51035 2.49939 9.93466 -0.01379 -0.02901 0.03410 66.71173 -245.98753 953.00913 0.01474 0.00000 0.00000 0.00000 + C 5.41068 3.67932 10.12726 -0.03720 0.00126 -0.02682 1821.61538 657.46361 1071.95809 -0.00348 0.00000 0.00000 0.00000 + C 6.83599 3.68611 9.97938 -0.03099 0.06338 0.01946 1340.07308 1312.70496 515.65153 0.00484 0.00000 0.00000 0.00000 +32 +time= 89.000 (fs) Energy= -186.38268 (Hartree) Temperature= 1204.571 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.41961 -0.04667 -0.12566 0.08996 0.00174 0.01011 -1555.45707 -874.66985 -1210.69364 0.02253 0.00000 0.00000 0.00000 + C 2.43319 0.08598 -0.25545 0.00849 -0.01571 0.04940 -670.13969 610.84034 -758.76834 -0.00700 0.00000 0.00000 0.00000 + C 0.35654 1.22045 0.04090 -0.05621 0.00727 -0.03207 -641.38035 706.01505 778.02725 -0.02395 0.00000 0.00000 0.00000 + C 1.72554 1.33368 -0.04516 0.02446 -0.04044 -0.02369 -583.27644 882.37978 306.45813 0.00712 0.00000 0.00000 0.00000 + C 0.38984 -0.01326 9.95342 0.02563 0.00844 0.01363 -526.63839 280.24691 1551.00583 -0.00588 0.00000 0.00000 0.00000 + C 3.18894 0.10253 10.23641 -0.00081 -0.03081 -0.02897 -399.91369 611.46618 -758.70180 -0.02950 0.00000 0.00000 0.00000 + C 1.06553 1.23021 10.04031 -0.00855 0.01777 0.02672 901.78776 -430.98109 -53.96426 0.02566 0.00000 0.00000 0.00000 + C 2.41686 1.36698 10.28378 0.09885 -0.06264 -0.03979 -690.77786 967.50433 -456.16506 -0.01021 0.00000 0.00000 0.00000 + C -0.38825 2.45683 -0.07514 -0.03796 -0.05414 -0.00442 -127.57068 -819.58455 25.44238 0.00631 0.00000 0.00000 0.00000 + C 2.48373 2.53615 -0.07290 -0.08174 -0.00099 0.01501 446.81157 583.12329 389.22956 0.03700 0.00000 0.00000 0.00000 + C 0.27620 3.62520 -0.29721 0.06253 0.06469 0.05298 -1175.22501 727.82459 -27.92701 -0.01087 0.00000 0.00000 0.00000 + C 1.77397 3.78915 -0.06474 -0.05133 -0.04562 -0.04795 -27.02550 -462.00735 1467.39751 -0.02069 0.00000 0.00000 0.00000 + C 0.38220 2.46214 10.12326 0.01109 0.00715 -0.05285 376.24407 -697.77362 1105.25705 -0.00618 0.00000 0.00000 0.00000 + C 3.26089 2.53222 10.11663 -0.05654 -0.00088 0.02626 -100.77750 1165.91985 -1548.46326 0.00911 0.00000 0.00000 0.00000 + C 1.16190 3.66587 9.91625 -0.08998 0.01758 0.03903 1141.46971 -528.94133 -293.90643 -0.00397 0.00000 0.00000 0.00000 + C 2.49564 3.73942 10.13202 0.06534 0.02696 -0.00584 200.67910 -286.47552 58.07687 0.02991 0.00000 0.00000 0.00000 + C 3.84589 -0.06385 -0.11564 0.03430 0.06267 -0.01001 -633.69235 -104.49153 133.73341 0.01069 0.00000 0.00000 0.00000 + C 6.79753 -0.12626 0.10563 -0.12915 0.02091 -0.04317 905.03486 -1193.41485 860.49267 -0.01650 0.00000 0.00000 0.00000 + C 4.63699 1.16266 -0.13952 -0.08809 0.00107 0.02372 -287.80768 -961.41146 -1228.05422 -0.01556 0.00000 0.00000 0.00000 + C 6.01418 1.11529 -0.11752 0.02524 -0.00170 0.02947 -115.00561 -68.29830 -1539.85853 0.00409 0.00000 0.00000 0.00000 + C 4.62304 -0.06092 9.96875 0.02241 0.05903 0.05240 866.28704 -1705.31215 -1455.74671 -0.01398 0.00000 0.00000 0.00000 + C 7.52482 0.06489 10.12269 -0.02142 -0.04021 -0.03387 247.33419 435.35706 1749.71777 -0.00772 0.00000 0.00000 0.00000 + C 5.40479 1.16502 10.02361 -0.09172 0.05069 0.01437 2899.55677 -1300.65400 -609.09789 0.00522 0.00000 0.00000 0.00000 + C 6.75065 1.27999 10.11730 0.06749 -0.02284 -0.02060 574.59948 -325.37749 1112.74745 0.00678 0.00000 0.00000 0.00000 + C 3.79603 2.40826 0.03472 0.15056 0.01850 -0.03499 -1642.42748 980.61998 -4.46332 -0.01472 0.00000 0.00000 0.00000 + C 6.63942 2.37515 -0.11290 0.05715 -0.01207 0.01287 -1080.08912 -317.07868 -576.94014 -0.00424 0.00000 0.00000 0.00000 + C 4.60091 3.68796 -0.02460 -0.09715 -0.06486 0.00417 -612.52153 -1170.23374 452.17522 0.01145 0.00000 0.00000 0.00000 + C 5.93768 3.55758 0.00818 0.08901 0.05869 -0.00137 -910.32080 933.78133 -831.88935 0.01433 0.00000 0.00000 0.00000 + C 4.63794 2.49149 10.15381 0.06440 -0.04694 -0.01497 220.16367 425.12987 -1379.95120 -0.01348 0.00000 0.00000 0.00000 + C 7.51046 2.49562 9.94597 -0.00829 -0.01713 0.03443 11.06273 -377.00314 1130.94086 0.00688 0.00000 0.00000 0.00000 + C 5.42799 3.68619 10.13723 -0.04755 -0.01037 -0.03086 1730.90478 686.53925 997.75375 0.00339 0.00000 0.00000 0.00000 + C 6.84857 3.70238 9.98554 -0.03029 0.04420 0.02141 1258.11100 1626.96087 616.13545 0.00397 0.00000 0.00000 0.00000 +32 +time= 90.000 (fs) Energy= -186.36279 (Hartree) Temperature= 1130.667 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.43191 -0.05564 -0.13775 0.10447 0.01317 0.01349 -1230.43586 -897.29835 -1209.73561 0.02800 0.00000 0.00000 0.00000 + C 2.42661 0.09164 -0.26122 0.00738 -0.02166 0.05366 -657.38584 565.70939 -577.09749 -0.00936 0.00000 0.00000 0.00000 + C 0.34754 1.22806 0.04759 -0.04978 -0.00324 -0.03502 -899.72816 760.77929 669.73837 -0.02559 0.00000 0.00000 0.00000 + C 1.72054 1.34111 -0.04298 0.02310 -0.04408 -0.02384 -500.40254 742.53570 217.26134 0.00393 0.00000 0.00000 0.00000 + C 0.38547 -0.01001 9.97003 0.03866 0.00082 0.01019 -436.92302 325.33971 1661.36398 -0.00979 0.00000 0.00000 0.00000 + C 3.18477 0.10756 10.22735 0.00947 -0.03329 -0.02890 -417.05257 502.82498 -906.58696 -0.03513 0.00000 0.00000 0.00000 + C 1.07450 1.22650 10.04088 -0.02151 0.01885 0.02762 896.70200 -371.00298 56.49114 0.03105 0.00000 0.00000 0.00000 + C 2.41387 1.37435 10.27739 0.11003 -0.06544 -0.04035 -298.75462 737.22553 -639.21325 -0.00884 0.00000 0.00000 0.00000 + C -0.39117 2.44607 -0.07506 -0.04152 -0.03426 -0.00596 -291.57261 -1075.35378 7.63258 0.00814 0.00000 0.00000 0.00000 + C 2.48492 2.54214 -0.06824 -0.09799 -0.00456 0.01474 118.35831 598.93327 465.59321 0.04460 0.00000 0.00000 0.00000 + C 0.26667 3.63545 -0.29527 0.06661 0.04162 0.05353 -952.51584 1024.81341 193.83408 -0.01355 0.00000 0.00000 0.00000 + C 1.77153 3.78245 -0.05158 -0.05461 -0.02801 -0.05242 -243.82742 -669.66923 1315.93213 -0.02487 0.00000 0.00000 0.00000 + C 0.38656 2.45523 10.13247 0.00877 0.01218 -0.05481 435.75498 -691.62526 920.80362 -0.00681 0.00000 0.00000 0.00000 + C 3.25747 2.54424 10.10172 -0.04097 -0.01315 0.02787 -342.00849 1202.17049 -1491.12614 0.00852 0.00000 0.00000 0.00000 + C 1.16992 3.66113 9.91485 -0.10156 0.02069 0.04220 802.13181 -473.13425 -139.90892 -0.00787 0.00000 0.00000 0.00000 + C 2.50047 3.73759 10.13237 0.06096 0.03804 -0.00819 482.32317 -182.91006 35.41085 0.03805 0.00000 0.00000 0.00000 + C 3.84078 -0.06229 -0.11468 0.03237 0.05526 -0.01149 -511.17477 155.45548 96.15015 0.01356 0.00000 0.00000 0.00000 + C 6.80146 -0.13772 0.11272 -0.14746 0.03026 -0.04602 392.88107 -1146.35107 708.36369 -0.01269 0.00000 0.00000 0.00000 + C 4.63031 1.15276 -0.15123 -0.08189 0.00951 0.02559 -668.14982 -989.84223 -1170.42531 -0.01926 0.00000 0.00000 0.00000 + C 6.01405 1.11451 -0.13221 0.01776 -0.00637 0.03316 -12.80410 -77.80585 -1468.72841 0.00060 0.00000 0.00000 0.00000 + C 4.63294 -0.07608 9.95590 0.01844 0.07539 0.05540 990.18818 -1515.46426 -1285.31781 -0.01533 0.00000 0.00000 0.00000 + C 7.52648 0.06770 10.13936 -0.01357 -0.03923 -0.03375 165.70108 281.15052 1667.14743 -0.00207 0.00000 0.00000 0.00000 + C 5.43092 1.15370 10.01791 -0.11939 0.05334 0.01175 2613.13598 -1132.02106 -569.58492 0.00478 0.00000 0.00000 0.00000 + C 6.75943 1.27566 10.12794 0.07226 -0.01563 -0.01884 878.07982 -432.55806 1064.14044 0.01561 0.00000 0.00000 0.00000 + C 3.78537 2.41918 0.03320 0.16677 0.00392 -0.03466 -1065.55130 1091.99957 -151.82951 -0.01149 0.00000 0.00000 0.00000 + C 6.63065 2.37136 -0.11833 0.05857 -0.00420 0.01197 -876.76905 -378.69038 -542.64668 -0.00391 0.00000 0.00000 0.00000 + C 4.59049 3.67313 -0.01975 -0.09358 -0.04649 0.00222 -1042.06999 -1483.08689 485.13879 0.01074 0.00000 0.00000 0.00000 + C 5.93200 3.56971 -0.00048 0.08976 0.03920 0.00065 -567.21887 1212.55319 -866.22433 0.01113 0.00000 0.00000 0.00000 + C 4.64293 2.49392 10.13891 0.06640 -0.04844 -0.01209 498.52954 242.28199 -1490.24871 -0.02393 0.00000 0.00000 0.00000 + C 7.51022 2.49100 9.95911 -0.00223 -0.00355 0.03398 -23.43446 -461.93710 1314.39202 -0.00130 0.00000 0.00000 0.00000 + C 5.44389 3.69285 10.14626 -0.05552 -0.02100 -0.03449 1590.19888 666.42212 902.06477 0.00986 0.00000 0.00000 0.00000 + C 6.86031 3.72106 9.99281 -0.03011 0.02032 0.02288 1173.79451 1868.55616 727.21545 0.00320 0.00000 0.00000 0.00000 +32 +time= 91.000 (fs) Energy= -186.35128 (Hartree) Temperature= 1098.389 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.44023 -0.06435 -0.14968 0.10681 0.02530 0.01839 -831.97039 -871.55441 -1192.97469 0.03125 0.00000 0.00000 0.00000 + C 2.42013 0.09658 -0.26492 0.00638 -0.02678 0.05726 -648.08801 493.35091 -370.61079 -0.01206 0.00000 0.00000 0.00000 + C 0.33615 1.23578 0.05304 -0.03971 -0.01531 -0.03759 -1138.65490 772.27871 544.63803 -0.02547 0.00000 0.00000 0.00000 + C 1.71634 1.34693 -0.04174 0.01993 -0.04658 -0.02327 -419.86457 581.80108 124.22121 0.00116 0.00000 0.00000 0.00000 + C 0.38258 -0.00661 9.98762 0.04917 -0.00610 0.00694 -288.88384 339.52656 1758.99738 -0.01317 0.00000 0.00000 0.00000 + C 3.18086 0.11135 10.21677 0.02060 -0.03469 -0.02836 -391.01680 379.51630 -1057.97345 -0.03895 0.00000 0.00000 0.00000 + C 1.08286 1.22346 10.04262 -0.03082 0.01897 0.02837 835.90017 -304.03302 174.41473 0.03490 0.00000 0.00000 0.00000 + C 2.41541 1.37922 10.26909 0.11518 -0.06622 -0.04089 153.78646 486.52409 -829.90014 -0.00740 0.00000 0.00000 0.00000 + C -0.39592 2.43353 -0.07523 -0.04355 -0.01077 -0.00768 -475.71464 -1254.80456 -17.16300 0.00969 0.00000 0.00000 0.00000 + C 2.48202 2.54813 -0.06281 -0.10192 -0.01031 0.01463 -289.58990 599.52043 542.88995 0.04893 0.00000 0.00000 0.00000 + C 0.25963 3.64779 -0.29102 0.06875 0.01487 0.05337 -703.99748 1233.53936 425.18615 -0.01465 0.00000 0.00000 0.00000 + C 1.76672 3.77436 -0.04019 -0.05621 -0.00956 -0.05568 -481.41377 -809.49089 1139.04546 -0.02706 0.00000 0.00000 0.00000 + C 0.39143 2.44859 10.13968 0.00556 0.01713 -0.05537 486.98594 -663.27487 720.83713 -0.00603 0.00000 0.00000 0.00000 + C 3.25221 2.55611 10.08749 -0.02063 -0.02667 0.02885 -525.50007 1186.59271 -1423.23058 0.00748 0.00000 0.00000 0.00000 + C 1.17394 3.65712 9.91518 -0.10447 0.02390 0.04560 401.77943 -401.76912 32.83923 -0.01257 0.00000 0.00000 0.00000 + C 2.50801 3.73730 10.13239 0.04873 0.04747 -0.01103 754.42382 -29.06506 2.15276 0.04472 0.00000 0.00000 0.00000 + C 3.83686 -0.05836 -0.11417 0.02649 0.04405 -0.01244 -392.03181 392.84161 51.01027 0.01674 0.00000 0.00000 0.00000 + C 6.79932 -0.14829 0.11810 -0.15202 0.03993 -0.04958 -213.88643 -1057.01813 538.32478 -0.00943 0.00000 0.00000 0.00000 + C 4.61997 1.14293 -0.16224 -0.06858 0.01939 0.02703 -1034.35532 -982.51736 -1101.51163 -0.02187 0.00000 0.00000 0.00000 + C 6.01467 1.11344 -0.14598 0.00675 -0.01032 0.03623 61.40489 -107.12635 -1377.82968 -0.00282 0.00000 0.00000 0.00000 + C 4.64394 -0.08856 9.94495 0.01321 0.08890 0.05739 1100.35964 -1248.63680 -1094.92474 -0.01625 0.00000 0.00000 0.00000 + C 7.52762 0.06895 10.15517 -0.00365 -0.03560 -0.03290 114.13664 125.57535 1580.32829 0.00497 0.00000 0.00000 0.00000 + C 5.45290 1.14425 10.01252 -0.13763 0.05537 0.00910 2197.58604 -945.22060 -539.02384 0.00415 0.00000 0.00000 0.00000 + C 6.77153 1.27054 10.13814 0.06940 -0.00793 -0.01716 1210.73348 -512.52071 1020.05460 0.02236 0.00000 0.00000 0.00000 + C 3.78137 2.43062 0.03017 0.16541 -0.01168 -0.03440 -399.81228 1144.52762 -302.52010 -0.00854 0.00000 0.00000 0.00000 + C 6.62405 2.36727 -0.12343 0.05864 0.00402 0.01093 -659.56356 -408.85132 -510.24039 -0.00301 0.00000 0.00000 0.00000 + C 4.57579 3.65585 -0.01464 -0.07784 -0.02394 -0.00019 -1469.78232 -1727.42398 510.48124 0.00998 0.00000 0.00000 0.00000 + C 5.92992 3.58388 -0.00940 0.08055 0.01774 0.00241 -208.69111 1417.30012 -892.10400 0.00715 0.00000 0.00000 0.00000 + C 4.65087 2.49438 10.12300 0.06311 -0.04790 -0.00895 794.01761 46.71420 -1590.24656 -0.03335 0.00000 0.00000 0.00000 + C 7.50989 2.48608 9.97412 0.00443 0.01022 0.03283 -33.59536 -492.09548 1500.57514 -0.00893 0.00000 0.00000 0.00000 + C 5.45798 3.69885 10.15412 -0.06071 -0.03010 -0.03763 1409.31760 600.15384 786.88312 0.01539 0.00000 0.00000 0.00000 + C 6.87117 3.74122 10.00129 -0.03131 -0.00677 0.02383 1085.98085 2015.63976 847.37411 0.00268 0.00000 0.00000 0.00000 +32 +time= 92.000 (fs) Energy= -186.34784 (Hartree) Temperature= 1120.639 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.44433 -0.07229 -0.16122 0.09607 0.03782 0.02517 -409.94795 -793.22552 -1153.97704 0.03147 0.00000 0.00000 0.00000 + C 2.41371 0.10054 -0.26634 0.00573 -0.03070 0.05989 -642.07260 396.65871 -141.94993 -0.01504 0.00000 0.00000 0.00000 + C 0.32273 1.24311 0.05708 -0.02661 -0.02875 -0.03963 -1341.98327 732.70048 404.18804 -0.02382 0.00000 0.00000 0.00000 + C 1.71284 1.35097 -0.04144 0.01506 -0.04774 -0.02195 -349.60057 404.77890 30.44564 -0.00103 0.00000 0.00000 0.00000 + C 0.38167 -0.00336 10.00607 0.05656 -0.01238 0.00394 -91.57575 324.79783 1844.51728 -0.01577 0.00000 0.00000 0.00000 + C 3.17769 0.11381 10.20466 0.03209 -0.03476 -0.02738 -317.02419 245.95014 -1211.01645 -0.04074 0.00000 0.00000 0.00000 + C 1.09019 1.22112 10.04561 -0.03507 0.01846 0.02897 733.20950 -234.10882 299.15852 0.03685 0.00000 0.00000 0.00000 + C 2.42184 1.38146 10.25881 0.11336 -0.06505 -0.04143 642.55384 223.93097 -1028.25357 -0.00614 0.00000 0.00000 0.00000 + C -0.40266 2.42012 -0.07573 -0.04456 0.01411 -0.00925 -673.90012 -1340.27099 -49.97687 0.01119 0.00000 0.00000 0.00000 + C 2.47475 2.55389 -0.05660 -0.09210 -0.01801 0.01446 -727.00521 575.42080 621.74575 0.04918 0.00000 0.00000 0.00000 + C 0.25525 3.66114 -0.28439 0.06927 -0.01289 0.05228 -437.77943 1335.55433 663.01524 -0.01364 0.00000 0.00000 0.00000 + C 1.75939 3.76560 -0.03077 -0.05605 0.00851 -0.05761 -732.98392 -875.58691 941.62868 -0.02693 0.00000 0.00000 0.00000 + C 0.39669 2.44247 10.14479 0.00170 0.02180 -0.05445 525.93993 -612.59566 511.34058 -0.00378 0.00000 0.00000 0.00000 + C 3.24592 2.56723 10.07401 0.00231 -0.04065 0.02899 -629.00435 1112.56688 -1347.66968 0.00618 0.00000 0.00000 0.00000 + C 1.17370 3.65397 9.91744 -0.09891 0.02731 0.04896 -24.22514 -314.23059 225.45204 -0.01779 0.00000 0.00000 0.00000 + C 2.51784 3.73899 10.13195 0.02998 0.05427 -0.01416 983.29679 169.40495 -44.11426 0.04957 0.00000 0.00000 0.00000 + C 3.83393 -0.05246 -0.11417 0.01671 0.02927 -0.01269 -293.33611 590.49366 0.37183 0.01984 0.00000 0.00000 0.00000 + C 6.79073 -0.15752 0.12157 -0.14121 0.05051 -0.05424 -859.36829 -923.17608 347.28948 -0.00713 0.00000 0.00000 0.00000 + C 4.60641 1.13361 -0.17248 -0.04955 0.03095 0.02796 -1355.61510 -932.56317 -1023.25871 -0.02333 0.00000 0.00000 0.00000 + C 6.01558 1.11190 -0.15868 -0.00642 -0.01321 0.03861 91.73395 -153.89675 -1269.80624 -0.00600 0.00000 0.00000 0.00000 + C 4.65585 -0.09772 9.93606 0.00697 0.09889 0.05830 1191.10564 -915.21859 -888.93108 -0.01655 0.00000 0.00000 0.00000 + C 7.52864 0.06875 10.17009 0.00816 -0.02935 -0.03138 102.44937 -19.96653 1492.74919 0.01317 0.00000 0.00000 0.00000 + C 5.46980 1.13682 10.00734 -0.14440 0.05741 0.00708 1689.85909 -742.90722 -518.08944 0.00296 0.00000 0.00000 0.00000 + C 6.78695 1.26492 10.14795 0.05755 -0.00031 -0.01596 1541.08060 -562.25397 980.66133 0.02642 0.00000 0.00000 0.00000 + C 3.78419 2.44194 0.02560 0.14433 -0.02980 -0.03413 282.21948 1132.15781 -456.71080 -0.00579 0.00000 0.00000 0.00000 + C 6.61971 2.36322 -0.12824 0.05732 0.01173 0.00977 -434.35327 -405.05537 -480.68148 -0.00217 0.00000 0.00000 0.00000 + C 4.55735 3.63702 -0.00938 -0.05062 0.00390 -0.00331 -1843.89636 -1883.37555 526.02045 0.01000 0.00000 0.00000 0.00000 + C 5.93115 3.59925 -0.01851 0.06252 -0.00566 0.00405 123.00601 1537.22676 -910.55645 0.00318 0.00000 0.00000 0.00000 + C 4.66171 2.49285 10.10622 0.05584 -0.04580 -0.00563 1084.57877 -153.01130 -1678.82282 -0.04115 0.00000 0.00000 0.00000 + C 7.50973 2.48143 9.99098 0.01147 0.02280 0.03092 -16.05136 -464.93406 1686.58110 -0.01532 0.00000 0.00000 0.00000 + C 5.46998 3.70378 10.16066 -0.06297 -0.03720 -0.04032 1199.44002 492.93539 654.01582 0.01965 0.00000 0.00000 0.00000 + C 6.88106 3.76174 10.01103 -0.03447 -0.03556 0.02421 989.25000 2051.79949 974.63386 0.00243 0.00000 0.00000 0.00000 +32 +time= 93.000 (fs) Energy= -186.34930 (Hartree) Temperature= 1187.760 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.44452 -0.07888 -0.17206 0.07472 0.05019 0.03324 -19.28253 -658.95041 -1083.98515 0.02844 0.00000 0.00000 0.00000 + C 2.40733 0.10334 -0.26529 0.00545 -0.03337 0.06133 -637.87919 280.03895 105.09115 -0.01817 0.00000 0.00000 0.00000 + C 0.30778 1.24946 0.05958 -0.01145 -0.04288 -0.04111 -1495.17911 634.63281 250.30564 -0.02110 0.00000 0.00000 0.00000 + C 1.70987 1.35314 -0.04205 0.00865 -0.04751 -0.01992 -297.19071 216.86507 -60.76297 -0.00259 0.00000 0.00000 0.00000 + C 0.38310 -0.00053 10.02525 0.06030 -0.01784 0.00123 143.03295 282.86275 1918.04003 -0.01740 0.00000 0.00000 0.00000 + C 3.17577 0.11489 10.19103 0.04363 -0.03337 -0.02599 -192.09186 107.62092 -1363.38995 -0.04041 0.00000 0.00000 0.00000 + C 1.09628 1.21948 10.04991 -0.03351 0.01764 0.02940 608.62725 -163.83941 430.03992 0.03668 0.00000 0.00000 0.00000 + C 2.43322 1.38103 10.24647 0.10424 -0.06198 -0.04186 1138.34345 -42.25164 -1233.96231 -0.00516 0.00000 0.00000 0.00000 + C -0.41148 2.40690 -0.07664 -0.04443 0.03814 -0.01033 -881.81545 -1322.44948 -90.37367 0.01280 0.00000 0.00000 0.00000 + C 2.46339 2.55906 -0.04958 -0.07111 -0.02682 0.01389 -1136.14634 517.60036 701.68005 0.04528 0.00000 0.00000 0.00000 + C 0.25365 3.67437 -0.27536 0.06783 -0.03921 0.05019 -160.48091 1322.73410 902.97850 -0.01054 0.00000 0.00000 0.00000 + C 1.74948 3.75693 -0.02348 -0.05367 0.02500 -0.05802 -990.95718 -866.89991 728.86941 -0.02451 0.00000 0.00000 0.00000 + C 0.40218 2.43707 10.14778 -0.00241 0.02600 -0.05191 549.32963 -539.97870 298.54159 -0.00022 0.00000 0.00000 0.00000 + C 3.23953 2.57700 10.06134 0.02537 -0.05358 0.02830 -638.76771 976.29491 -1267.61512 0.00468 0.00000 0.00000 0.00000 + C 1.16930 3.65188 9.92181 -0.08598 0.03083 0.05183 -440.23232 -209.27306 437.96691 -0.02303 0.00000 0.00000 0.00000 + C 2.52924 3.74302 10.13090 0.00729 0.05706 -0.01727 1139.53567 402.51537 -104.93868 0.05237 0.00000 0.00000 0.00000 + C 3.83160 -0.04514 -0.11470 0.00357 0.01160 -0.01211 -232.26894 731.65244 -52.88729 0.02223 0.00000 0.00000 0.00000 + C 6.77594 -0.16492 0.12288 -0.11659 0.06225 -0.05965 -1478.77153 -739.64506 130.29502 -0.00566 0.00000 0.00000 0.00000 + C 4.59036 1.12529 -0.18185 -0.02643 0.04390 0.02820 -1605.55374 -831.44717 -937.51309 -0.02372 0.00000 0.00000 0.00000 + C 6.01626 1.10976 -0.17015 -0.02021 -0.01446 0.04032 67.61072 -214.09899 -1146.95121 -0.00902 0.00000 0.00000 0.00000 + C 4.66843 -0.10300 9.92934 0.00003 0.10472 0.05817 1257.17382 -528.29431 -671.64388 -0.01621 0.00000 0.00000 0.00000 + C 7.53004 0.06732 10.18417 0.02130 -0.02088 -0.02918 139.87254 -143.77815 1407.14540 0.02206 0.00000 0.00000 0.00000 + C 5.48116 1.13157 10.00230 -0.13966 0.05972 0.00609 1135.84235 -524.80471 -504.36636 0.00119 0.00000 0.00000 0.00000 + C 6.80525 1.25911 10.15739 0.03721 0.00701 -0.01559 1830.30902 -580.92668 943.97409 0.02768 0.00000 0.00000 0.00000 + C 3.79316 2.45236 0.01946 0.10567 -0.05215 -0.03349 896.87707 1042.02161 -614.13421 -0.00284 0.00000 0.00000 0.00000 + C 6.61764 2.35954 -0.13278 0.05432 0.01821 0.00849 -207.14187 -368.32425 -454.51789 -0.00203 0.00000 0.00000 0.00000 + C 4.53622 3.61777 -0.00410 -0.01453 0.03788 -0.00706 -2113.40877 -1925.17881 528.35373 0.01140 0.00000 0.00000 0.00000 + C 5.93504 3.61486 -0.02773 0.03817 -0.03078 0.00550 389.26768 1560.96893 -921.68726 0.00001 0.00000 0.00000 0.00000 + C 4.67524 2.48935 10.08867 0.04585 -0.04238 -0.00221 1352.53643 -350.01388 -1754.36013 -0.04697 0.00000 0.00000 0.00000 + C 7.51004 2.47759 10.00967 0.01842 0.03317 0.02827 31.59050 -383.55527 1868.49947 -0.02013 0.00000 0.00000 0.00000 + C 5.47970 3.70730 10.16571 -0.06245 -0.04182 -0.04251 972.12979 351.97871 504.92940 0.02240 0.00000 0.00000 0.00000 + C 6.88981 3.78140 10.02210 -0.03957 -0.06432 0.02397 875.08930 1965.92298 1106.37888 0.00247 0.00000 0.00000 0.00000 +32 +time= 94.000 (fs) Energy= -186.35165 (Hartree) Temperature= 1274.019 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.44159 -0.08355 -0.18182 0.04764 0.06123 0.04141 293.60472 -467.62886 -976.16724 0.02254 0.00000 0.00000 0.00000 + C 2.40100 0.10482 -0.26164 0.00548 -0.03491 0.06134 -633.61013 148.20843 365.40915 -0.02114 0.00000 0.00000 0.00000 + C 0.29191 1.25419 0.06044 0.00426 -0.05623 -0.04211 -1586.80817 473.26471 85.11024 -0.01787 0.00000 0.00000 0.00000 + C 1.70718 1.35338 -0.04351 0.00116 -0.04595 -0.01730 -269.55926 23.88798 -146.12073 -0.00347 0.00000 0.00000 0.00000 + C 0.38710 0.00163 10.04504 0.06022 -0.02219 -0.00117 400.13602 216.25918 1979.09342 -0.01793 0.00000 0.00000 0.00000 + C 3.17563 0.11460 10.17590 0.05487 -0.03044 -0.02429 -14.68943 -29.20098 -1512.20388 -0.03794 0.00000 0.00000 0.00000 + C 1.10113 1.21854 10.05557 -0.02632 0.01665 0.02936 485.81426 -94.61141 565.87680 0.03437 0.00000 0.00000 0.00000 + C 2.44931 1.37800 10.23201 0.08836 -0.05693 -0.04184 1608.80253 -303.46624 -1445.55873 -0.00440 0.00000 0.00000 0.00000 + C -0.42242 2.39489 -0.07800 -0.04222 0.05918 -0.01069 -1093.89373 -1201.01946 -136.36358 0.01451 0.00000 0.00000 0.00000 + C 2.44872 2.56326 -0.04178 -0.04421 -0.03559 0.01244 -1467.57949 420.19857 780.37309 0.03780 0.00000 0.00000 0.00000 + C 0.25484 3.68634 -0.26396 0.06327 -0.06163 0.04718 119.36601 1196.81846 1139.81961 -0.00584 0.00000 0.00000 0.00000 + C 1.73703 3.74906 -0.01842 -0.04840 0.03871 -0.05676 -1244.98728 -787.30634 506.70683 -0.02023 0.00000 0.00000 0.00000 + C 0.40774 2.43260 10.14867 -0.00645 0.02954 -0.04784 555.24199 -446.64179 89.44643 0.00419 0.00000 0.00000 0.00000 + C 3.23402 2.58480 10.04948 0.04620 -0.06377 0.02679 -550.97048 780.01648 -1185.89820 0.00281 0.00000 0.00000 0.00000 + C 1.16116 3.65102 9.92850 -0.06749 0.03423 0.05370 -813.74376 -86.04669 668.12160 -0.02771 0.00000 0.00000 0.00000 + C 2.54127 3.74955 10.12910 -0.01601 0.05430 -0.02013 1203.32860 653.59413 -180.47126 0.05293 0.00000 0.00000 0.00000 + C 3.82936 -0.03713 -0.11575 -0.01167 -0.00777 -0.01072 -224.07902 801.64074 -105.24118 0.02331 0.00000 0.00000 0.00000 + C 6.75583 -0.16992 0.12172 -0.08222 0.07495 -0.06476 -2010.95895 -500.05874 -116.14487 -0.00443 0.00000 0.00000 0.00000 + C 4.57273 1.11858 -0.19032 -0.00133 0.05726 0.02774 -1763.22173 -671.52625 -846.57626 -0.02330 0.00000 0.00000 0.00000 + C 6.01611 1.10695 -0.18026 -0.03329 -0.01342 0.04132 -15.20477 -280.99037 -1011.28058 -0.01199 0.00000 0.00000 0.00000 + C 4.68136 -0.10404 9.92487 -0.00729 0.10576 0.05703 1293.96803 -104.42656 -447.22616 -0.01539 0.00000 0.00000 0.00000 + C 7.53238 0.06496 10.19742 0.03456 -0.01122 -0.02643 233.28612 -235.55032 1325.73119 0.03099 0.00000 0.00000 0.00000 + C 5.48699 1.12867 9.99736 -0.12506 0.06202 0.00630 583.09571 -289.59035 -493.53625 -0.00075 0.00000 0.00000 0.00000 + C 6.82565 1.25342 10.16645 0.01104 0.01396 -0.01606 2039.75913 -568.47203 906.09254 0.02632 0.00000 0.00000 0.00000 + C 3.80683 2.46090 0.01174 0.05510 -0.07928 -0.03220 1366.28557 853.65247 -772.56403 0.00077 0.00000 0.00000 0.00000 + C 6.61779 2.35651 -0.13710 0.04913 0.02284 0.00712 14.66450 -302.65409 -432.17495 -0.00298 0.00000 0.00000 0.00000 + C 4.51386 3.59954 0.00104 0.02654 0.07752 -0.01105 -2235.98085 -1822.41222 514.11145 0.01413 0.00000 0.00000 0.00000 + C 5.94065 3.62964 -0.03698 0.01075 -0.05697 0.00657 560.71570 1477.35995 -925.52673 -0.00181 0.00000 0.00000 0.00000 + C 4.69108 2.48397 10.07052 0.03410 -0.03767 0.00138 1584.30761 -537.97088 -1814.80368 -0.05049 0.00000 0.00000 0.00000 + C 7.51114 2.47504 10.03008 0.02464 0.04054 0.02491 109.78696 -255.57208 2041.54329 -0.02331 0.00000 0.00000 0.00000 + C 5.48708 3.70917 10.16913 -0.05961 -0.04363 -0.04426 738.51674 186.82264 341.28343 0.02346 0.00000 0.00000 0.00000 + C 6.89716 3.79893 10.03449 -0.04581 -0.09114 0.02320 734.60688 1753.42194 1239.13924 0.00285 0.00000 0.00000 0.00000 +32 +time= 95.000 (fs) Energy= -186.35295 (Hartree) Temperature= 1355.379 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.43658 -0.08579 -0.19011 0.02013 0.06929 0.04841 501.01892 -223.52737 -828.67356 0.01453 0.00000 0.00000 0.00000 + C 2.39472 0.10488 -0.25532 0.00550 -0.03547 0.05988 -627.53201 5.90978 632.11875 -0.02365 0.00000 0.00000 0.00000 + C 0.27580 1.25669 0.05955 0.01878 -0.06679 -0.04277 -1611.18459 250.30745 -89.05159 -0.01468 0.00000 0.00000 0.00000 + C 1.70446 1.35170 -0.04573 -0.00687 -0.04323 -0.01419 -271.87700 -167.99278 -222.51688 -0.00365 0.00000 0.00000 0.00000 + C 0.39373 0.00292 10.06531 0.05644 -0.02496 -0.00320 663.10895 129.06415 2026.84136 -0.01713 0.00000 0.00000 0.00000 + C 3.17777 0.11302 10.15936 0.06548 -0.02619 -0.02238 214.82156 -157.51169 -1654.26535 -0.03341 0.00000 0.00000 0.00000 + C 1.10502 1.21826 10.06261 -0.01461 0.01548 0.02852 388.47494 -27.37689 703.90196 0.03004 0.00000 0.00000 0.00000 + C 2.46952 1.37250 10.21542 0.06721 -0.04974 -0.04090 2021.80971 -550.06444 -1659.37443 -0.00370 0.00000 0.00000 0.00000 + C -0.43542 2.38504 -0.07985 -0.03662 0.07526 -0.01011 -1299.89328 -985.02872 -184.78686 0.01618 0.00000 0.00000 0.00000 + C 2.43180 2.56609 -0.03324 -0.01676 -0.04316 0.00991 -1691.85782 282.30011 853.24916 0.02775 0.00000 0.00000 0.00000 + C 0.25872 3.69604 -0.25028 0.05400 -0.07800 0.04323 387.64198 970.47421 1367.79421 -0.00032 0.00000 0.00000 0.00000 + C 1.72222 3.74260 -0.01559 -0.03942 0.04852 -0.05376 -1480.90714 -646.09597 282.38140 -0.01470 0.00000 0.00000 0.00000 + C 0.41317 2.42925 10.14759 -0.01005 0.03215 -0.04232 543.00767 -334.77776 -108.62304 0.00893 0.00000 0.00000 0.00000 + C 3.23030 2.59013 10.03843 0.06282 -0.06948 0.02458 -372.09468 533.61961 -1105.26700 0.00032 0.00000 0.00000 0.00000 + C 1.14998 3.65157 9.93760 -0.04527 0.03704 0.05411 -1118.15690 55.07774 910.86240 -0.03125 0.00000 0.00000 0.00000 + C 2.55295 3.75854 10.12640 -0.03679 0.04477 -0.02241 1168.29343 898.50693 -269.61553 0.05109 0.00000 0.00000 0.00000 + C 3.82658 -0.02922 -0.11728 -0.02701 -0.02693 -0.00860 -278.90975 790.44705 -152.96543 0.02290 0.00000 0.00000 0.00000 + C 6.73174 -0.17191 0.11781 -0.04313 0.08746 -0.06842 -2408.95225 -199.37508 -390.57000 -0.00266 0.00000 0.00000 0.00000 + C 4.55457 1.11408 -0.19785 0.02337 0.06945 0.02661 -1815.71424 -449.50038 -752.92158 -0.02239 0.00000 0.00000 0.00000 + C 6.01456 1.10350 -0.18891 -0.04448 -0.00955 0.04150 -155.05715 -344.67961 -865.10745 -0.01479 0.00000 0.00000 0.00000 + C 4.69434 -0.10069 9.92267 -0.01480 0.10148 0.05501 1297.88317 335.87263 -220.21122 -0.01433 0.00000 0.00000 0.00000 + C 7.53622 0.06207 10.20993 0.04617 -0.00186 -0.02341 384.31012 -288.80668 1250.24988 0.03910 0.00000 0.00000 0.00000 + C 5.48773 1.12830 9.99256 -0.10323 0.06372 0.00756 74.67760 -37.46598 -480.30698 -0.00229 0.00000 0.00000 0.00000 + C 6.84705 1.24817 10.17508 -0.01710 0.02059 -0.01712 2140.31977 -525.10145 862.91100 0.02288 0.00000 0.00000 0.00000 + C 3.82316 2.46634 0.00246 0.00061 -0.10892 -0.03012 1633.49905 544.21667 -928.04044 0.00544 0.00000 0.00000 0.00000 + C 6.61999 2.35436 -0.14124 0.04121 0.02537 0.00573 220.89317 -214.99788 -413.87916 -0.00497 0.00000 0.00000 0.00000 + C 4.49201 3.58408 0.00586 0.06739 0.11906 -0.01476 -2184.30536 -1546.14926 481.45977 0.01745 0.00000 0.00000 0.00000 + C 5.94685 3.64242 -0.04621 -0.01650 -0.08228 0.00721 620.70175 1278.03362 -922.67519 -0.00246 0.00000 0.00000 0.00000 + C 4.70878 2.47687 10.05195 0.02115 -0.03151 0.00500 1769.34147 -710.10398 -1857.34667 -0.05154 0.00000 0.00000 0.00000 + C 7.51330 2.47411 10.05208 0.02935 0.04448 0.02088 215.95683 -92.54090 2200.21905 -0.02501 0.00000 0.00000 0.00000 + C 5.49217 3.70926 10.17078 -0.05495 -0.04246 -0.04556 508.43891 8.99442 164.92759 0.02285 0.00000 0.00000 0.00000 + C 6.90278 3.81311 10.04818 -0.05182 -0.11357 0.02209 562.24319 1418.27244 1369.28183 0.00345 0.00000 0.00000 0.00000 +32 +time= 96.000 (fs) Energy= -186.35484 (Hartree) Temperature= 1427.151 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.43061 -0.08518 -0.19657 -0.00381 0.07260 0.05337 596.85631 61.07266 -645.54936 0.00544 0.00000 0.00000 0.00000 + C 2.38853 0.10346 -0.24634 0.00522 -0.03517 0.05701 -619.19708 -142.29414 897.29209 -0.02528 0.00000 0.00000 0.00000 + C 0.26010 1.25646 0.05685 0.03043 -0.07257 -0.04323 -1570.22337 -23.21686 -270.03536 -0.01185 0.00000 0.00000 0.00000 + C 1.70139 1.34817 -0.04860 -0.01476 -0.03962 -0.01075 -306.98516 -352.73910 -287.06903 -0.00301 0.00000 0.00000 0.00000 + C 0.40287 0.00320 10.08591 0.04925 -0.02548 -0.00464 914.60757 27.67916 2060.67049 -0.01471 0.00000 0.00000 0.00000 + C 3.18271 0.11031 10.14150 0.07503 -0.02092 -0.02042 493.69075 -270.74636 -1786.48688 -0.02694 0.00000 0.00000 0.00000 + C 1.10838 1.21863 10.07100 -0.00010 0.01416 0.02653 336.41173 36.73084 839.56425 0.02394 0.00000 0.00000 0.00000 + C 2.49302 1.36479 10.19673 0.04283 -0.04028 -0.03863 2350.05820 -770.92571 -1869.17558 -0.00282 0.00000 0.00000 0.00000 + C -0.45025 2.37811 -0.08216 -0.02620 0.08473 -0.00845 -1483.39767 -693.21124 -231.39080 0.01751 0.00000 0.00000 0.00000 + C 2.41378 2.56717 -0.02410 0.00728 -0.04880 0.00631 -1801.43488 108.35291 914.56477 0.01662 0.00000 0.00000 0.00000 + C 0.26494 3.70271 -0.23448 0.03836 -0.08662 0.03839 622.53324 666.85944 1580.48482 0.00514 0.00000 0.00000 0.00000 + C 1.70542 3.73802 -0.01495 -0.02596 0.05341 -0.04903 -1680.32000 -458.22720 64.07552 -0.00844 0.00000 0.00000 0.00000 + C 0.41830 2.42717 10.14470 -0.01287 0.03362 -0.03555 513.62271 -208.12256 -288.19892 0.01343 0.00000 0.00000 0.00000 + C 3.22912 2.59269 10.02814 0.07418 -0.06981 0.02190 -118.02854 255.42777 -1028.26841 -0.00287 0.00000 0.00000 0.00000 + C 1.13664 3.65369 9.94919 -0.02088 0.03869 0.05279 -1333.59910 211.30880 1158.41375 -0.03315 0.00000 0.00000 0.00000 + C 2.56337 3.76961 10.12270 -0.05291 0.02826 -0.02406 1041.61046 1106.73054 -369.65058 0.04668 0.00000 0.00000 0.00000 + C 3.82259 -0.02226 -0.11920 -0.04004 -0.04361 -0.00598 -398.43062 696.24542 -192.51956 0.02142 0.00000 0.00000 0.00000 + C 6.70529 -0.17030 0.11095 -0.00424 0.09747 -0.07004 -2645.52856 161.79756 -685.88158 0.00014 0.00000 0.00000 0.00000 + C 4.53697 1.11239 -0.20444 0.04503 0.07834 0.02492 -1760.31594 -169.50575 -659.20895 -0.02099 0.00000 0.00000 0.00000 + C 6.01111 1.09958 -0.19603 -0.05309 -0.00268 0.04077 -344.76140 -392.67597 -711.73724 -0.01714 0.00000 0.00000 0.00000 + C 4.70701 -0.09300 9.92272 -0.02222 0.09165 0.05215 1266.22672 768.15278 4.72986 -0.01320 0.00000 0.00000 0.00000 + C 7.54208 0.05904 10.22174 0.05397 0.00546 -0.02052 586.34372 -303.31795 1181.46546 0.04539 0.00000 0.00000 0.00000 + C 5.48418 1.13058 9.98796 -0.07706 0.06413 0.00953 -355.40196 228.18744 -459.92593 -0.00296 0.00000 0.00000 0.00000 + C 6.86824 1.24366 10.18319 -0.04338 0.02663 -0.01844 2118.66729 -451.22424 811.38399 0.01800 0.00000 0.00000 0.00000 + C 3.83990 2.46735 -0.00830 -0.04907 -0.13409 -0.02739 1674.09367 101.31283 -1075.66793 0.01041 0.00000 0.00000 0.00000 + C 6.62398 2.35322 -0.14524 0.03002 0.02587 0.00437 398.38358 -113.90480 -399.57200 -0.00732 0.00000 0.00000 0.00000 + C 4.47248 3.57324 0.01017 0.10173 0.15475 -0.01786 -1953.37710 -1084.21206 430.90942 0.01978 0.00000 0.00000 0.00000 + C 5.95251 3.65205 -0.05535 -0.04078 -0.10399 0.00753 566.15089 963.65749 -914.06637 -0.00242 0.00000 0.00000 0.00000 + C 4.72777 2.46829 10.03315 0.00716 -0.02350 0.00851 1899.02455 -858.44000 -1879.76087 -0.05019 0.00000 0.00000 0.00000 + C 7.51674 2.47502 10.07547 0.03187 0.04481 0.01636 343.71315 91.34106 2338.83407 -0.02531 0.00000 0.00000 0.00000 + C 5.49507 3.70758 10.17056 -0.04913 -0.03836 -0.04633 290.43570 -168.38099 -21.81123 0.02074 0.00000 0.00000 0.00000 + C 6.90637 3.82287 10.06312 -0.05578 -0.12907 0.02089 358.57117 976.28821 1493.58809 0.00397 0.00000 0.00000 0.00000 +32 +time= 97.000 (fs) Energy= -186.36138 (Hartree) Temperature= 1507.257 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.42468 -0.08152 -0.20092 -0.02212 0.06993 0.05608 592.45830 365.29724 -435.19960 -0.00348 0.00000 0.00000 0.00000 + C 2.38244 0.10054 -0.23482 0.00439 -0.03421 0.05279 -609.35174 -291.84810 1152.57102 -0.02565 0.00000 0.00000 0.00000 + C 0.24536 1.25319 0.05229 0.03812 -0.07204 -0.04354 -1473.52636 -326.59566 -455.71317 -0.00947 0.00000 0.00000 0.00000 + C 1.69764 1.34292 -0.05198 -0.02189 -0.03533 -0.00716 -374.52201 -524.94201 -337.48614 -0.00150 0.00000 0.00000 0.00000 + C 0.41425 0.00241 10.10672 0.03927 -0.02318 -0.00537 1137.82857 -78.15919 2081.04854 -0.01026 0.00000 0.00000 0.00000 + C 3.19087 0.10668 10.12243 0.08286 -0.01521 -0.01841 816.41608 -363.29319 -1906.18319 -0.01903 0.00000 0.00000 0.00000 + C 1.11181 1.21960 10.08067 0.01522 0.01272 0.02335 342.45935 96.53649 966.50273 0.01638 0.00000 0.00000 0.00000 + C 2.51877 1.35525 10.17606 0.01736 -0.02877 -0.03485 2574.17747 -953.94038 -2066.51232 -0.00157 0.00000 0.00000 0.00000 + C -0.46647 2.37458 -0.08487 -0.01012 0.08694 -0.00575 -1621.41969 -352.86896 -271.11301 0.01809 0.00000 0.00000 0.00000 + C 2.39572 2.56624 -0.01451 0.02630 -0.05212 0.00187 -1805.80353 -93.27649 958.55704 0.00586 0.00000 0.00000 0.00000 + C 0.27289 3.70589 -0.21676 0.01547 -0.08692 0.03248 794.65647 318.14274 1771.23830 0.00968 0.00000 0.00000 0.00000 + C 1.68721 3.73558 -0.01634 -0.00749 0.05300 -0.04266 -1821.10704 -244.10278 -139.36033 -0.00180 0.00000 0.00000 0.00000 + C 0.42300 2.42645 10.14028 -0.01447 0.03381 -0.02783 469.79153 -71.80255 -442.15262 0.01717 0.00000 0.00000 0.00000 + C 3.23102 2.59238 10.01858 0.08006 -0.06487 0.01893 189.34236 -31.05440 -956.68253 -0.00681 0.00000 0.00000 0.00000 + C 1.12218 3.65745 9.96320 0.00442 0.03840 0.04968 -1446.51236 376.88928 1401.13307 -0.03308 0.00000 0.00000 0.00000 + C 2.57178 3.78207 10.11793 -0.06322 0.00597 -0.02500 840.81231 1246.06824 -477.23595 0.03977 0.00000 0.00000 0.00000 + C 3.81686 -0.01698 -0.12141 -0.04854 -0.05552 -0.00317 -573.26147 527.61891 -221.18252 0.01951 0.00000 0.00000 0.00000 + C 6.67815 -0.16458 0.10104 0.03017 0.10162 -0.06961 -2714.27879 571.78547 -991.50926 0.00379 0.00000 0.00000 0.00000 + C 4.52090 1.11393 -0.21012 0.06146 0.08149 0.02300 -1606.30418 154.23381 -567.88745 -0.01882 0.00000 0.00000 0.00000 + C 6.00538 1.09546 -0.20158 -0.05875 0.00695 0.03901 -573.03140 -411.44105 -555.29220 -0.01854 0.00000 0.00000 0.00000 + C 4.71898 -0.08135 9.92494 -0.02929 0.07637 0.04840 1197.88133 1165.54777 222.52420 -0.01209 0.00000 0.00000 0.00000 + C 7.55031 0.05618 10.23293 0.05596 0.00926 -0.01813 822.95041 -286.38279 1118.59964 0.04889 0.00000 0.00000 0.00000 + C 5.47734 1.13558 9.98367 -0.04864 0.06261 0.01182 -683.93719 500.28847 -429.03007 -0.00229 0.00000 0.00000 0.00000 + C 6.88802 1.24017 10.19069 -0.06479 0.03159 -0.01956 1978.45661 -348.75866 750.07255 0.01221 0.00000 0.00000 0.00000 + C 3.85492 2.46279 -0.02041 -0.08615 -0.14443 -0.02389 1501.56589 -456.47644 -1210.77093 0.01429 0.00000 0.00000 0.00000 + C 6.62929 2.35314 -0.14913 0.01543 0.02479 0.00313 531.37701 -8.09505 -389.04932 -0.00910 0.00000 0.00000 0.00000 + C 4.45682 3.56865 0.01381 0.12344 0.17407 -0.02039 -1566.43454 -459.14210 364.64971 0.01939 0.00000 0.00000 0.00000 + C 5.95658 3.65754 -0.06435 -0.05952 -0.11819 0.00798 406.82532 548.15291 -900.28164 -0.00225 0.00000 0.00000 0.00000 + C 4.74742 2.45856 10.01435 -0.00776 -0.01328 0.01166 1965.55782 -973.11049 -1880.52049 -0.04666 0.00000 0.00000 0.00000 + C 7.52157 2.47783 10.10000 0.03182 0.04158 0.01165 483.38906 280.15231 2452.27301 -0.02419 0.00000 0.00000 0.00000 + C 5.49598 3.70426 10.16840 -0.04266 -0.03148 -0.04641 90.92407 -331.77360 -215.62857 0.01743 0.00000 0.00000 0.00000 + C 6.90769 3.82744 10.07921 -0.05607 -0.13542 0.01990 132.62034 456.35026 1609.62150 0.00414 0.00000 0.00000 0.00000 +32 +time= 98.000 (fs) Energy= -186.37543 (Hartree) Temperature= 1618.987 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.41959 -0.07491 -0.20300 -0.03486 0.06113 0.05679 508.89998 661.78066 -207.93458 -0.01108 0.00000 0.00000 0.00000 + C 2.37644 0.09616 -0.22093 0.00284 -0.03253 0.04738 -599.94452 -438.55578 1389.10871 -0.02457 0.00000 0.00000 0.00000 + C 0.23200 1.24688 0.04585 0.04177 -0.06472 -0.04349 -1336.13727 -631.37032 -643.63867 -0.00725 0.00000 0.00000 0.00000 + C 1.69293 1.33613 -0.05570 -0.02766 -0.03061 -0.00350 -471.14494 -679.68528 -372.17244 0.00078 0.00000 0.00000 0.00000 + C 0.42743 0.00066 10.12761 0.02731 -0.01753 -0.00545 1317.81193 -175.84768 2088.80468 -0.00362 0.00000 0.00000 0.00000 + C 3.20261 0.10236 10.10233 0.08795 -0.00995 -0.01625 1173.25036 -431.89447 -2010.45440 -0.01034 0.00000 0.00000 0.00000 + C 1.11591 1.22111 10.09145 0.02952 0.01133 0.01906 410.77203 150.87336 1077.74501 0.00782 0.00000 0.00000 0.00000 + C 2.54560 1.34437 10.15365 -0.00713 -0.01576 -0.02987 2683.71864 -1087.57120 -2241.58284 0.00012 0.00000 0.00000 0.00000 + C -0.48334 2.37462 -0.08786 0.01137 0.08219 -0.00230 -1687.06842 4.04815 -298.99719 0.01762 0.00000 0.00000 0.00000 + C 2.37850 2.56312 -0.00471 0.04003 -0.05321 -0.00316 -1722.47087 -311.68059 980.22053 -0.00375 0.00000 0.00000 0.00000 + C 0.28159 3.70550 -0.19744 -0.01406 -0.07968 0.02544 870.55412 -39.24327 1932.15329 0.01273 0.00000 0.00000 0.00000 + C 1.66842 3.73531 -0.01953 0.01565 0.04741 -0.03485 -1878.71273 -26.95419 -319.03051 0.00502 0.00000 0.00000 0.00000 + C 0.42716 2.42713 10.13464 -0.01450 0.03268 -0.01943 416.29126 67.94301 -564.46024 0.01963 0.00000 0.00000 0.00000 + C 3.23627 2.58936 10.00966 0.08087 -0.05594 0.01581 525.44641 -301.68679 -891.71128 -0.01134 0.00000 0.00000 0.00000 + C 1.10768 3.66288 9.97948 0.02962 0.03544 0.04490 -1449.07271 542.24356 1628.31066 -0.03089 0.00000 0.00000 0.00000 + C 2.57768 3.79496 10.11205 -0.06754 -0.01943 -0.02522 589.69151 1288.96511 -588.24089 0.03062 0.00000 0.00000 0.00000 + C 3.80902 -0.01394 -0.12379 -0.05094 -0.06090 -0.00052 -783.75600 304.03056 -237.57405 0.01753 0.00000 0.00000 0.00000 + C 6.65187 -0.15455 0.08808 0.05707 0.09627 -0.06765 -2627.96002 1003.24040 -1295.77079 0.00752 0.00000 0.00000 0.00000 + C 4.50717 1.11889 -0.21492 0.07123 0.07678 0.02111 -1373.64047 495.81659 -480.31790 -0.01559 0.00000 0.00000 0.00000 + C 5.99712 1.09158 -0.20559 -0.06140 0.01894 0.03617 -826.01898 -388.47582 -400.88989 -0.01843 0.00000 0.00000 0.00000 + C 4.72992 -0.06634 9.92922 -0.03562 0.05637 0.04380 1093.20360 1500.45049 427.31148 -0.01107 0.00000 0.00000 0.00000 + C 7.56099 0.05366 10.24352 0.05102 0.00916 -0.01643 1067.87938 -251.96958 1059.29206 0.04897 0.00000 0.00000 0.00000 + C 5.46838 1.14327 9.97981 -0.01954 0.05847 0.01411 -896.43779 768.25734 -386.02984 -0.00008 0.00000 0.00000 0.00000 + C 6.90539 1.23795 10.19749 -0.07967 0.03473 -0.02015 1737.23510 -222.27654 679.49337 0.00588 0.00000 0.00000 0.00000 + C 3.86656 2.45214 -0.03368 -0.10712 -0.13154 -0.01918 1164.48920 -1064.56645 -1327.80338 0.01597 0.00000 0.00000 0.00000 + C 6.63532 2.35409 -0.15295 -0.00236 0.02254 0.00198 603.30086 95.02080 -381.65997 -0.00944 0.00000 0.00000 0.00000 + C 4.44607 3.57124 0.01666 0.12947 0.16908 -0.02295 -1075.07651 259.08888 285.01347 0.01537 0.00000 0.00000 0.00000 + C 5.95823 3.65817 -0.07315 -0.07091 -0.12114 0.00912 164.82491 63.89052 -880.09833 -0.00242 0.00000 0.00000 0.00000 + C 4.76704 2.44813 9.99576 -0.02361 -0.00036 0.01446 1961.68248 -1042.50795 -1859.18290 -0.04120 0.00000 0.00000 0.00000 + C 7.52780 2.48240 10.12536 0.02906 0.03503 0.00680 622.84507 457.34110 2536.30333 -0.02153 0.00000 0.00000 0.00000 + C 5.49513 3.69958 10.16428 -0.03590 -0.02238 -0.04561 -85.46762 -467.67238 -412.01331 0.01321 0.00000 0.00000 0.00000 + C 6.90670 3.82643 10.09637 -0.05177 -0.13177 0.01926 -98.98799 -101.03226 1715.80678 0.00381 0.00000 0.00000 0.00000 +32 +time= 99.000 (fs) Energy= -186.39544 (Hartree) Temperature= 1763.365 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.41591 -0.06569 -0.20274 -0.04345 0.04694 0.05577 368.51149 921.30521 26.04905 -0.01662 0.00000 0.00000 0.00000 + C 2.37050 0.09038 -0.20495 0.00045 -0.03017 0.04089 -593.34599 -577.44174 1597.80741 -0.02204 0.00000 0.00000 0.00000 + C 0.22026 1.23782 0.03755 0.04219 -0.05103 -0.04279 -1174.25210 -905.56624 -829.79360 -0.00482 0.00000 0.00000 0.00000 + C 1.68703 1.32800 -0.05960 -0.03155 -0.02570 0.00010 -590.10154 -812.64070 -389.93332 0.00353 0.00000 0.00000 0.00000 + C 0.44186 -0.00185 10.14845 0.01424 -0.00826 -0.00502 1442.54669 -250.15346 2084.16548 0.00486 0.00000 0.00000 0.00000 + C 3.21809 0.09759 10.08138 0.08903 -0.00598 -0.01369 1548.54130 -476.95491 -2095.27092 -0.00143 0.00000 0.00000 0.00000 + C 1.12128 1.22310 10.10311 0.04142 0.01020 0.01390 536.88116 199.21281 1166.15789 -0.00125 0.00000 0.00000 0.00000 + C 2.57238 1.33275 10.12980 -0.02884 -0.00216 -0.02407 2677.22141 -1162.38714 -2384.93935 0.00233 0.00000 0.00000 0.00000 + C -0.49988 2.37807 -0.09097 0.03637 0.07190 0.00153 -1654.42734 345.33611 -311.14144 0.01589 0.00000 0.00000 0.00000 + C 2.36279 2.55777 0.00505 0.04919 -0.05240 -0.00855 -1571.12233 -535.34310 975.50746 -0.01213 0.00000 0.00000 0.00000 + C 0.28979 3.70179 -0.17690 -0.04771 -0.06686 0.01761 819.63978 -370.43590 2054.41569 0.01407 0.00000 0.00000 0.00000 + C 1.65012 3.73700 -0.02420 0.04194 0.03739 -0.02613 -1829.92712 169.66116 -466.51486 0.01174 0.00000 0.00000 0.00000 + C 0.43076 2.42918 10.12814 -0.01270 0.03029 -0.01080 359.63530 204.20512 -650.04098 0.02045 0.00000 0.00000 0.00000 + C 3.24493 2.58399 10.00132 0.07734 -0.04481 0.01255 865.73286 -536.56209 -833.75702 -0.01608 0.00000 0.00000 0.00000 + C 1.09430 3.66982 9.99777 0.05373 0.02923 0.03870 -1338.59194 694.06851 1828.75705 -0.02663 0.00000 0.00000 0.00000 + C 2.58082 3.80715 10.10507 -0.06612 -0.04441 -0.02474 314.28811 1219.37010 -698.05461 0.01965 0.00000 0.00000 0.00000 + C 3.79900 -0.01341 -0.12621 -0.04676 -0.05912 0.00177 -1002.04996 53.76236 -241.80421 0.01533 0.00000 0.00000 0.00000 + C 6.62773 -0.14043 0.07220 0.07539 0.07937 -0.06458 -2413.67550 1411.62385 -1587.86621 0.01043 0.00000 0.00000 0.00000 + C 4.49627 1.12708 -0.21889 0.07412 0.06307 0.01927 -1089.73173 818.87919 -396.81863 -0.01120 0.00000 0.00000 0.00000 + C 5.98624 1.08845 -0.20814 -0.06100 0.03254 0.03226 -1088.10861 -313.18690 -254.19570 -0.01639 0.00000 0.00000 0.00000 + C 4.73946 -0.04887 9.93534 -0.04057 0.03296 0.03834 954.70844 1747.43861 612.85523 -0.01028 0.00000 0.00000 0.00000 + C 7.57388 0.05150 10.25352 0.03921 0.00598 -0.01530 1288.89774 -216.13612 1000.18348 0.04559 0.00000 0.00000 0.00000 + C 5.45852 1.15344 9.97650 0.00911 0.05109 0.01627 -985.31123 1017.67537 -330.79557 0.00355 0.00000 0.00000 0.00000 + C 6.91961 1.23715 10.20351 -0.08748 0.03551 -0.02003 1421.38079 -79.99855 601.65300 -0.00073 0.00000 0.00000 0.00000 + C 3.87386 2.43594 -0.04787 -0.11422 -0.09499 -0.01262 729.69077 -1619.95467 -1418.93002 0.01512 0.00000 0.00000 0.00000 + C 6.64131 2.35598 -0.15671 -0.02227 0.01958 0.00103 598.67048 189.43216 -376.74898 -0.00796 0.00000 0.00000 0.00000 + C 4.44060 3.58087 0.01858 0.12171 0.14008 -0.02622 -546.76643 963.38424 192.13271 0.00819 0.00000 0.00000 0.00000 + C 5.95695 3.65379 -0.08165 -0.07444 -0.11067 0.01118 -128.20262 -438.59099 -849.84210 -0.00318 0.00000 0.00000 0.00000 + C 4.78584 2.43760 9.97760 -0.04013 0.01539 0.01683 1880.53766 -1053.01787 -1815.20583 -0.03415 0.00000 0.00000 0.00000 + C 7.53529 2.48847 10.15122 0.02391 0.02556 0.00184 748.86932 606.71872 2586.38987 -0.01731 0.00000 0.00000 0.00000 + C 5.49277 3.69394 10.15823 -0.02905 -0.01189 -0.04379 -235.29326 -564.65071 -604.97588 0.00833 0.00000 0.00000 0.00000 + C 6.90355 3.81994 10.11448 -0.04306 -0.11868 0.01881 -314.84559 -649.05242 1810.55489 0.00310 0.00000 0.00000 0.00000 +32 +time= 100.000 (fs) Energy= -186.41592 (Hartree) Temperature= 1907.222 (Given Temp.= 999.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.41402 -0.05452 -0.20017 -0.04984 0.02871 0.05333 189.28493 1116.90161 256.78710 -0.01974 0.00000 0.00000 0.00000 + C 2.36458 0.08335 -0.18726 -0.00259 -0.02696 0.03349 -592.35351 -703.12663 1769.32820 -0.01833 0.00000 0.00000 0.00000 + C 0.21025 1.22664 0.02747 0.04076 -0.03214 -0.04108 -1001.44618 -1118.06236 -1008.11491 -0.00175 0.00000 0.00000 0.00000 + C 1.67982 1.31880 -0.06350 -0.03321 -0.02084 0.00356 -721.52772 -920.17781 -390.14603 0.00625 0.00000 0.00000 0.00000 + C 0.45689 -0.00469 10.16912 0.00107 0.00439 -0.00428 1503.59489 -284.67643 2066.42437 0.01446 0.00000 0.00000 0.00000 + C 3.23728 0.09257 10.05983 0.08476 -0.00406 -0.01063 1919.22317 -502.40516 -2155.06258 0.00705 0.00000 0.00000 0.00000 + C 1.12837 1.22551 10.11536 0.04997 0.00950 0.00809 709.04018 241.72852 1225.37611 -0.01040 0.00000 0.00000 0.00000 + C 2.59799 1.32102 10.10492 -0.04647 0.01082 -0.01771 2561.88110 -1173.04300 -2488.11834 0.00504 0.00000 0.00000 0.00000 + C -0.51494 2.38451 -0.09403 0.06178 0.05800 0.00516 -1506.39554 643.33893 -305.31383 0.01293 0.00000 0.00000 0.00000 + C 2.34909 2.55024 0.01446 0.05464 -0.05002 -0.01414 -1369.91692 -752.93260 941.55290 -0.01964 0.00000 0.00000 0.00000 + C 0.29603 3.69532 -0.15560 -0.08107 -0.05097 0.00977 623.43353 -647.60444 2130.26721 0.01375 0.00000 0.00000 0.00000 + C 1.63353 3.74025 -0.02995 0.06800 0.02401 -0.01718 -1659.11172 324.63810 -575.36528 0.01787 0.00000 0.00000 0.00000 + C 0.43384 2.43247 10.12118 -0.00896 0.02682 -0.00224 307.63589 329.82289 -695.74340 0.01954 0.00000 0.00000 0.00000 + C 3.25680 2.57677 9.99349 0.07020 -0.03317 0.00919 1187.02399 -722.75715 -783.11045 -0.02069 0.00000 0.00000 0.00000 + C 1.08312 3.67798 10.01769 0.07572 0.01963 0.03139 -1118.26452 816.02967 1991.56128 -0.02059 0.00000 0.00000 0.00000 + C 2.58123 3.81752 10.09705 -0.05937 -0.06555 -0.02362 41.17038 1037.41303 -801.48456 0.00759 0.00000 0.00000 0.00000 + C 3.78703 -0.01531 -0.12856 -0.03667 -0.05078 0.00361 -1197.00627 -190.75064 -234.88131 0.01254 0.00000 0.00000 0.00000 + C 6.60668 -0.12301 0.05363 0.08613 0.05212 -0.06051 -2105.33765 1742.12009 -1857.46396 0.01175 0.00000 0.00000 0.00000 + C 4.48842 1.13789 -0.22206 0.07094 0.04094 0.01745 -784.64839 1081.07238 -317.70303 -0.00578 0.00000 0.00000 0.00000 + C 5.97282 1.08666 -0.20935 -0.05757 0.04678 0.02752 -1342.11528 -178.99222 -121.15189 -0.01246 0.00000 0.00000 0.00000 + C 4.74735 -0.03001 9.94307 -0.04328 0.00815 0.03219 788.26850 1886.40755 772.35452 -0.00980 0.00000 0.00000 0.00000 + C 7.58841 0.04958 10.26290 0.02183 0.00143 -0.01447 1453.04061 -191.71474 938.33065 0.03920 0.00000 0.00000 0.00000 + C 5.44903 1.16575 9.97386 0.03633 0.03997 0.01825 -949.05595 1230.58783 -264.00112 0.00814 0.00000 0.00000 0.00000 + C 6.93022 1.23782 10.20870 -0.08863 0.03362 -0.01913 1061.52027 66.80763 519.63731 -0.00745 0.00000 0.00000 0.00000 + C 3.87644 2.41579 -0.06261 -0.11327 -0.04291 -0.00424 258.18049 -2015.37781 -1473.28305 0.01247 0.00000 0.00000 0.00000 + C 6.64639 2.35869 -0.16044 -0.04241 0.01603 0.00033 507.41547 270.71948 -373.07901 -0.00498 0.00000 0.00000 0.00000 + C 4.44016 3.59632 0.01942 0.10535 0.09573 -0.03024 -44.00521 1544.41922 83.87301 -0.00043 0.00000 0.00000 0.00000 + C 5.95259 3.64482 -0.08970 -0.07113 -0.08766 0.01374 -436.38788 -897.14543 -804.88482 -0.00446 0.00000 0.00000 0.00000 + C 4.80302 2.42769 9.96012 -0.05676 0.03375 0.01877 1717.28871 -990.90612 -1748.28574 -0.02587 0.00000 0.00000 0.00000 + C 7.54378 2.49560 10.17720 0.01688 0.01376 -0.00327 848.89879 713.39184 2597.80081 -0.01160 0.00000 0.00000 0.00000 + C 5.48922 3.68779 10.15036 -0.02214 -0.00084 -0.04087 -355.83990 -614.68182 -787.10939 0.00305 0.00000 0.00000 0.00000 + C 6.89862 3.80853 10.13339 -0.03116 -0.09816 0.01817 -493.48827 -1141.04443 1891.00922 0.00230 0.00000 0.00000 0.00000 +32 +time= 101.000 (fs) Energy= -186.43130 (Hartree) Temperature= 2001.583 (Given Temp.= 998.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.41419 -0.04225 -0.19542 -0.05574 0.00777 0.04961 -17.33397 1227.49151 474.71943 -0.02036 0.00000 0.00000 0.00000 + C 2.35859 0.07526 -0.16830 -0.00591 -0.02297 0.02566 -598.94222 -809.40418 1895.11089 -0.01386 0.00000 0.00000 0.00000 + C 0.20198 1.21422 0.01577 0.03900 -0.00959 -0.03814 -826.58348 -1242.82477 -1170.50387 0.00224 0.00000 0.00000 0.00000 + C 1.67128 1.30880 -0.06723 -0.03252 -0.01632 0.00679 -853.39406 -999.74915 -372.86422 0.00833 0.00000 0.00000 0.00000 + C 0.47187 -0.00734 10.18946 -0.01130 0.01940 -0.00332 1497.70668 -264.62790 2034.53926 0.02428 0.00000 0.00000 0.00000 + C 3.25984 0.08741 10.03799 0.07399 -0.00430 -0.00710 2255.28428 -515.69039 -2184.11622 0.01450 0.00000 0.00000 0.00000 + C 1.13747 1.22831 10.12786 0.05482 0.00934 0.00194 910.06569 279.18850 1250.23143 -0.01905 0.00000 0.00000 0.00000 + C 2.62152 1.30982 10.07948 -0.05927 0.02185 -0.01106 2352.81175 -1120.42529 -2544.03826 0.00790 0.00000 0.00000 0.00000 + C -0.52736 2.39328 -0.09685 0.08349 0.04245 0.00817 -1241.47011 877.90278 -281.99836 0.00894 0.00000 0.00000 0.00000 + C 2.33774 2.54070 0.02323 0.05705 -0.04637 -0.01979 -1135.33362 -953.85812 876.77675 -0.02650 0.00000 0.00000 0.00000 + C 0.29888 3.68679 -0.13404 -0.10825 -0.03412 0.00273 285.14753 -853.19412 2155.82438 0.01189 0.00000 0.00000 0.00000 + C 1.61985 3.74446 -0.03638 0.08902 0.00845 -0.00869 -1367.51140 421.33710 -642.25551 0.02277 0.00000 0.00000 0.00000 + C 0.43652 2.43686 10.11418 -0.00352 0.02272 0.00601 268.60967 438.06783 -700.25084 0.01706 0.00000 0.00000 0.00000 + C 3.27148 2.56822 9.98609 0.06012 -0.02235 0.00573 1468.14978 -854.48832 -739.89653 -0.02481 0.00000 0.00000 0.00000 + C 1.07513 3.68689 10.03876 0.09459 0.00707 0.02322 -798.55535 891.29362 2107.16817 -0.01328 0.00000 0.00000 0.00000 + C 2.57919 3.82512 10.08812 -0.04769 -0.08041 -0.02192 -203.70777 760.18583 -893.34244 -0.00468 0.00000 0.00000 0.00000 + C 3.77363 -0.01930 -0.13074 -0.02222 -0.03778 0.00507 -1339.86544 -398.67101 -218.42641 0.00892 0.00000 0.00000 0.00000 + C 6.58932 -0.10356 0.03268 0.09118 0.01884 -0.05543 -1735.97615 1944.87588 -2094.07576 0.01087 0.00000 0.00000 0.00000 + C 4.48355 1.15031 -0.22450 0.06307 0.01276 0.01560 -486.93040 1242.29927 -243.65378 0.00053 0.00000 0.00000 0.00000 + C 5.95712 1.08681 -0.20942 -0.05092 0.06010 0.02233 -1570.05624 14.98301 -6.99771 -0.00734 0.00000 0.00000 0.00000 + C 4.75339 -0.01094 9.95206 -0.04281 -0.01588 0.02548 604.53119 1907.00788 899.63885 -0.00962 0.00000 0.00000 0.00000 + C 7.60374 0.04773 10.27163 0.00118 -0.00274 -0.01366 1533.03717 -184.51092 872.20889 0.03057 0.00000 0.00000 0.00000 + C 5.44110 1.17962 9.97199 0.06082 0.02519 0.02003 -792.82275 1386.80565 -187.03612 0.01310 0.00000 0.00000 0.00000 + C 6.93711 1.23986 10.21307 -0.08429 0.02925 -0.01750 689.04539 204.86544 437.18227 -0.01400 0.00000 0.00000 0.00000 + C 3.87434 2.39401 -0.07741 -0.10958 0.01337 0.00503 -210.26213 -2178.34149 -1480.69162 0.00910 0.00000 0.00000 0.00000 + C 6.64968 2.36204 -0.16414 -0.05998 0.01199 -0.00003 329.22069 334.90943 -369.21346 -0.00134 0.00000 0.00000 0.00000 + C 4.44406 3.61560 0.01901 0.08507 0.04722 -0.03426 390.39253 1928.21551 -41.34148 -0.00843 0.00000 0.00000 0.00000 + C 5.94532 3.63230 -0.09713 -0.06290 -0.05585 0.01607 -726.45623 -1252.17294 -742.79199 -0.00579 0.00000 0.00000 0.00000 + C 4.81773 2.41924 9.94353 -0.07250 0.05359 0.02014 1471.63906 -845.05328 -1658.99116 -0.01683 0.00000 0.00000 0.00000 + C 7.55290 2.50325 10.20286 0.00884 0.00030 -0.00824 912.62247 765.18293 2566.40333 -0.00466 0.00000 0.00000 0.00000 + C 5.48477 3.68165 10.14086 -0.01513 0.00994 -0.03687 -444.59009 -613.94625 -950.13119 -0.00226 0.00000 0.00000 0.00000 + C 6.89243 3.79315 10.15291 -0.01794 -0.07293 0.01690 -618.47247 -1537.65407 1952.81326 0.00178 0.00000 0.00000 0.00000 +32 +time= 102.000 (fs) Energy= -186.43940 (Hartree) Temperature= 2013.850 (Given Temp.= 997.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.41665 -0.02985 -0.18872 -0.06199 -0.01446 0.04479 -245.64474 1239.71589 670.52253 -0.01874 0.00000 0.00000 0.00000 + C 2.35245 0.06635 -0.14860 -0.00893 -0.01822 0.01779 -613.59368 -890.65642 1969.99885 -0.00892 0.00000 0.00000 0.00000 + C 0.19545 1.20159 0.00268 0.03789 0.01485 -0.03402 -653.36075 -1262.26586 -1308.29074 0.00713 0.00000 0.00000 0.00000 + C 1.66155 1.29830 -0.07062 -0.02967 -0.01228 0.00971 -973.08272 -1050.67825 -339.10755 0.00940 0.00000 0.00000 0.00000 + C 0.48614 -0.00915 10.20935 -0.02196 0.03500 -0.00228 1427.44573 -180.81529 1988.32814 0.03331 0.00000 0.00000 0.00000 + C 3.28506 0.08216 10.01620 0.05621 -0.00610 -0.00328 2522.69230 -525.09796 -2178.38805 0.02078 0.00000 0.00000 0.00000 + C 1.14868 1.23144 10.14025 0.05594 0.00966 -0.00420 1120.38380 313.01809 1238.14555 -0.02669 0.00000 0.00000 0.00000 + C 2.64224 1.29969 10.05399 -0.06686 0.02988 -0.00440 2072.09654 -1012.90325 -2548.77636 0.01047 0.00000 0.00000 0.00000 + C -0.53615 2.40366 -0.09929 0.09746 0.02658 0.01023 -879.16877 1037.98550 -244.04094 0.00428 0.00000 0.00000 0.00000 + C 2.32891 2.52941 0.03104 0.05692 -0.04151 -0.02534 -883.14842 -1128.80066 781.52028 -0.03238 0.00000 0.00000 0.00000 + C 0.29724 3.67699 -0.11271 -0.12370 -0.01747 -0.00326 -163.37262 -979.50313 2132.46695 0.00881 0.00000 0.00000 0.00000 + C 1.61005 3.74895 -0.04305 0.10001 -0.00835 -0.00106 -980.50755 449.26257 -667.70713 0.02575 0.00000 0.00000 0.00000 + C 0.43902 2.44210 10.10753 0.00327 0.01829 0.01387 249.90970 524.23593 -664.46748 0.01346 0.00000 0.00000 0.00000 + C 3.28839 2.55890 9.97905 0.04760 -0.01301 0.00221 1691.29466 -932.48148 -704.64562 -0.02804 0.00000 0.00000 0.00000 + C 1.07115 3.69595 10.06044 0.10921 -0.00701 0.01460 -397.77917 906.04593 2168.65762 -0.00543 0.00000 0.00000 0.00000 + C 2.57523 3.82931 10.07843 -0.03173 -0.08814 -0.01986 -396.00728 418.22472 -969.04400 -0.01641 0.00000 0.00000 0.00000 + C 3.75954 -0.02477 -0.13268 -0.00539 -0.02246 0.00623 -1409.54387 -547.24250 -194.19138 0.00459 0.00000 0.00000 0.00000 + C 6.57598 -0.08365 0.00980 0.09213 -0.01448 -0.04941 -1334.22629 1991.06376 -2287.97600 0.00766 0.00000 0.00000 0.00000 + C 4.48135 1.16306 -0.22626 0.05162 -0.01722 0.01374 -220.42888 1274.76675 -175.82881 0.00720 0.00000 0.00000 0.00000 + C 5.93958 1.08942 -0.20857 -0.04077 0.07048 0.01725 -1753.76513 261.22604 84.65093 -0.00164 0.00000 0.00000 0.00000 + C 4.75758 0.00718 9.96196 -0.03827 -0.03691 0.01845 419.29066 1811.36439 989.69150 -0.00968 0.00000 0.00000 0.00000 + C 7.61887 0.04581 10.27965 -0.02020 -0.00539 -0.01263 1513.39672 -192.77675 802.17677 0.02072 0.00000 0.00000 0.00000 + C 5.43580 1.19429 9.97097 0.08108 0.00795 0.02161 -530.65580 1467.93289 -101.96804 0.01754 0.00000 0.00000 0.00000 + C 6.94043 1.24308 10.21666 -0.07585 0.02300 -0.01534 332.32360 321.55554 358.34793 -0.02000 0.00000 0.00000 0.00000 + C 3.86777 2.37312 -0.09178 -0.10556 0.06445 0.01397 -656.29918 -2088.67097 -1436.42613 0.00572 0.00000 0.00000 0.00000 + C 6.65046 2.36583 -0.16777 -0.07204 0.00766 0.00011 77.97100 378.75127 -363.49695 0.00183 0.00000 0.00000 0.00000 + C 4.45139 3.63651 0.01720 0.06335 0.00276 -0.03744 733.09894 2091.03906 -181.25866 -0.01427 0.00000 0.00000 0.00000 + C 5.93559 3.61768 -0.10378 -0.05149 -0.02038 0.01734 -972.77761 -1461.19677 -665.08262 -0.00642 0.00000 0.00000 0.00000 + C 4.82924 2.41313 9.92803 -0.08598 0.07270 0.02079 1150.79297 -611.75581 -1549.90562 -0.00747 0.00000 0.00000 0.00000 + C 7.56225 2.51079 10.22778 0.00073 -0.01406 -0.01276 934.30754 754.18982 2491.50461 0.00307 0.00000 0.00000 0.00000 + C 5.47977 3.67602 10.13000 -0.00795 0.01981 -0.03193 -499.49809 -563.36933 -1086.24022 -0.00729 0.00000 0.00000 0.00000 + C 6.88561 3.77503 10.17282 -0.00530 -0.04565 0.01479 -682.14360 -1812.16372 1990.83066 0.00165 0.00000 0.00000 0.00000 +32 +time= 103.000 (fs) Energy= -186.44184 (Hartree) Temperature= 1944.838 (Given Temp.= 996.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.42157 -0.01836 -0.18035 -0.06833 -0.03609 0.03918 -492.51853 1149.50641 836.46988 -0.01546 0.00000 0.00000 0.00000 + C 2.34611 0.05692 -0.12867 -0.01099 -0.01286 0.01041 -634.57105 -942.61554 1993.01877 -0.00365 0.00000 0.00000 0.00000 + C 0.19062 1.18990 -0.01146 0.03752 0.03881 -0.02907 -482.19895 -1169.85969 -1414.30276 0.01231 0.00000 0.00000 0.00000 + C 1.65085 1.28755 -0.07353 -0.02497 -0.00891 0.01224 -1069.70535 -1074.38044 -290.96092 0.00949 0.00000 0.00000 0.00000 + C 0.49916 -0.00948 10.22864 -0.03003 0.04878 -0.00137 1301.90316 -33.39220 1928.96760 0.04063 0.00000 0.00000 0.00000 + C 3.31195 0.07679 9.99483 0.03175 -0.00826 0.00074 2688.73619 -536.76645 -2137.00355 0.02591 0.00000 0.00000 0.00000 + C 1.16188 1.23488 10.15214 0.05365 0.01031 -0.01010 1320.61079 344.58186 1189.82219 -0.03295 0.00000 0.00000 0.00000 + C 2.65971 1.29103 10.02896 -0.06938 0.03435 0.00180 1747.03801 -865.42801 -2502.66415 0.01241 0.00000 0.00000 0.00000 + C -0.54074 2.41487 -0.10125 0.10103 0.01106 0.01119 -459.12517 1120.37026 -196.17960 -0.00045 0.00000 0.00000 0.00000 + C 2.32262 2.51671 0.03763 0.05465 -0.03531 -0.03059 -628.52192 -1269.85680 658.36789 -0.03664 0.00000 0.00000 0.00000 + C 0.29060 3.66673 -0.09206 -0.12439 -0.00130 -0.00820 -664.23992 -1026.16225 2065.49003 0.00499 0.00000 0.00000 0.00000 + C 1.60457 3.75299 -0.04961 0.09819 -0.02572 0.00561 -547.53134 403.88536 -655.28822 0.02628 0.00000 0.00000 0.00000 + C 0.44159 2.44795 10.10162 0.01071 0.01389 0.02123 257.01775 585.71012 -591.15315 0.00920 0.00000 0.00000 0.00000 + C 3.30682 2.54928 9.97227 0.03315 -0.00532 -0.00127 1843.09596 -962.11580 -677.93086 -0.02995 0.00000 0.00000 0.00000 + C 1.07173 3.70450 10.08218 0.11834 -0.02053 0.00619 58.11700 854.63462 2173.65261 0.00222 0.00000 0.00000 0.00000 + C 2.57008 3.82979 10.06817 -0.01253 -0.08944 -0.01764 -515.54958 47.86114 -1025.78498 -0.02684 0.00000 0.00000 0.00000 + C 3.74558 -0.03102 -0.13432 0.01195 -0.00716 0.00719 -1396.07658 -625.18080 -163.89660 -0.00010 0.00000 0.00000 0.00000 + C 6.56673 -0.06483 -0.01452 0.08957 -0.04246 -0.04263 -924.49437 1881.84969 -2432.16769 0.00241 0.00000 0.00000 0.00000 + C 4.48131 1.17478 -0.22741 0.03687 -0.04386 0.01210 -4.13107 1172.39707 -115.34618 0.01351 0.00000 0.00000 0.00000 + C 5.92082 1.09484 -0.20704 -0.02670 0.07583 0.01274 -1876.04297 542.37839 152.90382 0.00416 0.00000 0.00000 0.00000 + C 4.76011 0.02333 9.97236 -0.02895 -0.05330 0.01136 252.54131 1615.12381 1040.09305 -0.00953 0.00000 0.00000 0.00000 + C 7.63280 0.04371 10.28695 -0.03992 -0.00626 -0.01132 1392.89744 -209.93455 730.40214 0.01064 0.00000 0.00000 0.00000 + C 5.43393 1.20893 9.97086 0.09538 -0.00944 0.02295 -186.26532 1463.47136 -11.19882 0.02043 0.00000 0.00000 0.00000 + C 6.94058 1.24715 10.21952 -0.06484 0.01567 -0.01275 14.31112 407.35909 286.69014 -0.02490 0.00000 0.00000 0.00000 + C 3.85707 2.35539 -0.10521 -0.10080 0.10427 0.02160 -1070.71256 -1773.00898 -1343.29502 0.00244 0.00000 0.00000 0.00000 + C 6.64828 2.36983 -0.17131 -0.07654 0.00332 0.00078 -218.08214 400.49533 -353.95648 0.00358 0.00000 0.00000 0.00000 + C 4.46113 3.65701 0.01390 0.04068 -0.03351 -0.03925 973.29903 2049.70777 -329.59390 -0.01727 0.00000 0.00000 0.00000 + C 5.92401 3.60261 -0.10955 -0.03792 0.01381 0.01716 -1158.49046 -1507.63127 -577.61102 -0.00561 0.00000 0.00000 0.00000 + C 4.83695 2.41013 9.91377 -0.09556 0.08803 0.02079 770.83458 -299.54155 -1426.05335 0.00171 0.00000 0.00000 0.00000 + C 7.57138 2.51757 10.25155 -0.00647 -0.02810 -0.01686 913.80646 677.80742 2376.69071 0.01100 0.00000 0.00000 0.00000 + C 5.47458 3.67133 10.11810 -0.00074 0.02842 -0.02618 -519.34880 -468.32856 -1189.28162 -0.01167 0.00000 0.00000 0.00000 + C 6.87875 3.75550 10.19283 0.00539 -0.01865 0.01197 -686.60275 -1952.93681 2001.10003 0.00168 0.00000 0.00000 0.00000 +32 +time= 104.000 (fs) Energy= -186.44212 (Hartree) Temperature= 1821.639 (Given Temp.= 995.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.42911 -0.00872 -0.17068 -0.07366 -0.05470 0.03336 -753.65736 964.08739 967.56300 -0.01137 0.00000 0.00000 0.00000 + C 2.33953 0.04729 -0.10899 -0.01160 -0.00717 0.00369 -657.85247 -963.16155 1968.21740 0.00177 0.00000 0.00000 0.00000 + C 0.18749 1.18017 -0.02631 0.03710 0.05950 -0.02381 -313.40294 -972.70935 -1484.84477 0.01692 0.00000 0.00000 0.00000 + C 1.63950 1.27681 -0.07584 -0.01881 -0.00623 0.01430 -1135.14567 -1074.43652 -231.40351 0.00898 0.00000 0.00000 0.00000 + C 0.51052 -0.00782 10.24722 -0.03487 0.05835 -0.00090 1136.01223 166.00047 1858.44452 0.04549 0.00000 0.00000 0.00000 + C 3.33922 0.07127 9.97421 0.00208 -0.00973 0.00481 2727.27890 -552.26067 -2062.02459 0.02977 0.00000 0.00000 0.00000 + C 1.17683 1.23863 10.16323 0.04842 0.01106 -0.01567 1494.26120 374.86476 1108.71433 -0.03764 0.00000 0.00000 0.00000 + C 2.67378 1.28407 10.00485 -0.06718 0.03523 0.00734 1406.23271 -696.65465 -2411.07277 0.01341 0.00000 0.00000 0.00000 + C -0.54107 2.42614 -0.10269 0.09356 -0.00407 0.01095 -32.96549 1127.58128 -144.10363 -0.00463 0.00000 0.00000 0.00000 + C 2.31877 2.50301 0.04275 0.05050 -0.02781 -0.03530 -385.19279 -1370.65386 511.83634 -0.03876 0.00000 0.00000 0.00000 + C 0.27913 3.65676 -0.07243 -0.11085 0.01445 -0.01243 -1147.47579 -996.89880 1962.60940 0.00119 0.00000 0.00000 0.00000 + C 1.60328 3.75585 -0.05571 0.08447 -0.04284 0.01158 -129.91453 285.74379 -610.42397 0.02428 0.00000 0.00000 0.00000 + C 0.44451 2.45418 10.09677 0.01806 0.00974 0.02799 291.91846 622.42532 -484.96286 0.00466 0.00000 0.00000 0.00000 + C 3.32598 2.53976 9.96567 0.01715 0.00078 -0.00458 1915.83587 -951.37253 -660.26320 -0.03008 0.00000 0.00000 0.00000 + C 1.07711 3.71192 10.10344 0.12101 -0.03109 -0.00131 537.22760 742.41365 2125.62104 0.00899 0.00000 0.00000 0.00000 + C 2.56459 3.82661 10.05754 0.00855 -0.08582 -0.01544 -549.10954 -317.33646 -1062.96300 -0.03523 0.00000 0.00000 0.00000 + C 3.73257 -0.03736 -0.13561 0.02835 0.00637 0.00803 -1300.45583 -633.24479 -129.15223 -0.00469 0.00000 0.00000 0.00000 + C 6.56144 -0.04837 -0.03975 0.08328 -0.06169 -0.03527 -529.22709 1645.89594 -2523.55539 -0.00428 0.00000 0.00000 0.00000 + C 4.48277 1.18433 -0.22804 0.01838 -0.06233 0.01097 145.89305 954.61438 -62.26012 0.01894 0.00000 0.00000 0.00000 + C 5.90160 1.10316 -0.20505 -0.00856 0.07468 0.00899 -1921.38743 832.34988 199.52491 0.00955 0.00000 0.00000 0.00000 + C 4.76137 0.03677 9.98287 -0.01500 -0.06417 0.00465 126.38562 1344.05835 1051.26433 -0.00865 0.00000 0.00000 0.00000 + C 7.64464 0.04142 10.29355 -0.05615 -0.00573 -0.00974 1183.75013 -228.33172 659.80794 0.00129 0.00000 0.00000 0.00000 + C 5.43601 1.22269 9.97168 0.10220 -0.02391 0.02386 207.75328 1375.82669 82.47122 0.02104 0.00000 0.00000 0.00000 + C 6.93808 1.25173 10.22178 -0.05252 0.00808 -0.00996 -249.70015 457.33656 225.21108 -0.02805 0.00000 0.00000 0.00000 + C 3.84262 2.34250 -0.11731 -0.09338 0.12938 0.02731 -1444.39476 -1289.45885 -1210.26573 -0.00097 0.00000 0.00000 0.00000 + C 6.64306 2.37384 -0.17470 -0.07313 -0.00051 0.00197 -521.82162 400.49472 -338.88099 0.00355 0.00000 0.00000 0.00000 + C 4.47218 3.67545 0.00912 0.01679 -0.06051 -0.03959 1105.91469 1844.48551 -478.04664 -0.01756 0.00000 0.00000 0.00000 + C 5.91127 3.58860 -0.11444 -0.02257 0.04345 0.01552 -1273.58836 -1400.74222 -488.42100 -0.00290 0.00000 0.00000 0.00000 + C 4.84051 2.41081 9.90084 -0.09946 0.09627 0.02037 356.46081 68.37493 -1293.52857 0.01001 0.00000 0.00000 0.00000 + C 7.57995 2.52298 10.27383 -0.01208 -0.04075 -0.02071 856.75764 540.74108 2228.14732 0.01847 0.00000 0.00000 0.00000 + C 5.46953 3.66796 10.10555 0.00629 0.03554 -0.01989 -504.85712 -337.04947 -1255.64592 -0.01505 0.00000 0.00000 0.00000 + C 6.87233 3.73587 10.21266 0.01348 0.00630 0.00866 -641.53327 -1962.98327 1982.38605 0.00158 0.00000 0.00000 0.00000 +32 +time= 105.000 (fs) Energy= -186.44324 (Hartree) Temperature= 1677.722 (Given Temp.= 994.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.43932 -0.00169 -0.16005 -0.07624 -0.06764 0.02773 -1020.99723 702.95296 1062.94895 -0.00734 0.00000 0.00000 0.00000 + C 2.33275 0.03777 -0.08997 -0.01054 -0.00157 -0.00232 -677.80562 -952.65766 1902.36998 0.00695 0.00000 0.00000 0.00000 + C 0.18599 1.17325 -0.04151 0.03519 0.07410 -0.01870 -150.27788 -691.83193 -1520.24744 0.02006 0.00000 0.00000 0.00000 + C 1.62786 1.26625 -0.07748 -0.01153 -0.00431 0.01589 -1164.68078 -1055.56015 -163.96778 0.00838 0.00000 0.00000 0.00000 + C 0.52000 -0.00387 10.26501 -0.03625 0.06192 -0.00126 948.15780 395.45172 1778.51345 0.04735 0.00000 0.00000 0.00000 + C 3.36546 0.06558 9.95463 -0.03014 -0.00992 0.00844 2623.73361 -568.99604 -1957.83908 0.03213 0.00000 0.00000 0.00000 + C 1.19312 1.24267 10.17323 0.04073 0.01175 -0.02064 1628.99172 404.23525 999.76604 -0.04054 0.00000 0.00000 0.00000 + C 2.68454 1.27881 9.98203 -0.06125 0.03303 0.01224 1076.45154 -525.38541 -2282.30891 0.01326 0.00000 0.00000 0.00000 + C -0.53760 2.43679 -0.10363 0.07672 -0.01896 0.00962 347.29758 1064.78496 -93.81756 -0.00774 0.00000 0.00000 0.00000 + C 2.31712 2.48874 0.04622 0.04462 -0.01912 -0.03919 -164.85773 -1427.01895 347.91025 -0.03860 0.00000 0.00000 0.00000 + C 0.26363 3.64779 -0.05412 -0.08700 0.02970 -0.01615 -1549.22472 -897.46721 1831.69678 -0.00182 0.00000 0.00000 0.00000 + C 1.60545 3.75686 -0.06109 0.06269 -0.05856 0.01712 217.49440 100.52886 -538.44254 0.02021 0.00000 0.00000 0.00000 + C 0.44804 2.46054 10.09326 0.02476 0.00600 0.03410 353.10405 636.29087 -351.66250 0.00013 0.00000 0.00000 0.00000 + C 3.34505 2.53067 9.95915 -0.00001 0.00559 -0.00756 1906.62416 -909.15418 -651.67010 -0.02810 0.00000 0.00000 0.00000 + C 1.08716 3.71778 10.12377 0.11667 -0.03682 -0.00747 1005.24692 586.00490 2033.05009 0.01452 0.00000 0.00000 0.00000 + C 2.55967 3.82009 10.04672 0.02995 -0.07893 -0.01336 -491.91393 -651.84302 -1081.82016 -0.04111 0.00000 0.00000 0.00000 + C 3.72125 -0.04317 -0.13653 0.04259 0.01726 0.00881 -1132.22891 -581.45708 -91.31340 -0.00875 0.00000 0.00000 0.00000 + C 6.55974 -0.03509 -0.06538 0.07314 -0.07145 -0.02748 -170.22955 1328.47454 -2562.72992 -0.01153 0.00000 0.00000 0.00000 + C 4.48491 1.19096 -0.22819 -0.00404 -0.07005 0.01045 214.37534 662.97766 -15.23870 0.02301 0.00000 0.00000 0.00000 + C 5.88283 1.11417 -0.20277 0.01289 0.06691 0.00594 -1877.12369 1100.57821 227.75489 0.01433 0.00000 0.00000 0.00000 + C 4.76198 0.04706 9.99314 0.00257 -0.06943 -0.00134 60.47502 1029.00785 1026.96527 -0.00660 0.00000 0.00000 0.00000 + C 7.65372 0.03900 10.29948 -0.06774 -0.00443 -0.00796 907.76517 -242.17059 593.32191 -0.00668 0.00000 0.00000 0.00000 + C 5.44214 1.23491 9.97344 0.10063 -0.03296 0.02405 613.09829 1222.48515 175.73333 0.01916 0.00000 0.00000 0.00000 + C 6.93356 1.25644 10.22353 -0.03972 0.00080 -0.00712 -452.11753 471.27283 175.67422 -0.02896 0.00000 0.00000 0.00000 + C 3.82499 2.33537 -0.12781 -0.08125 0.13900 0.03097 -1763.22475 -712.57824 -1049.93093 -0.00476 0.00000 0.00000 0.00000 + C 6.63509 2.37766 -0.17787 -0.06330 -0.00336 0.00355 -796.52768 381.95403 -316.96050 0.00188 0.00000 0.00000 0.00000 + C 4.48347 3.69069 0.00293 -0.00831 -0.07867 -0.03873 1128.53507 1523.68523 -618.69966 -0.01576 0.00000 0.00000 0.00000 + C 5.89815 3.57693 -0.11849 -0.00569 0.06670 0.01270 -1312.66229 -1167.28041 -405.47567 0.00149 0.00000 0.00000 0.00000 + C 4.83990 2.41537 9.88926 -0.09630 0.09538 0.01987 -60.92400 455.39630 -1157.89852 0.01669 0.00000 0.00000 0.00000 + C 7.58768 2.52651 10.29435 -0.01578 -0.05084 -0.02429 772.65908 353.50559 2052.82272 0.02478 0.00000 0.00000 0.00000 + C 5.46495 3.66617 10.09270 0.01294 0.04096 -0.01327 -458.62984 -179.31454 -1284.61062 -0.01714 0.00000 0.00000 0.00000 + C 6.86673 3.71730 10.23202 0.01901 0.02800 0.00506 -560.58362 -1856.87150 1936.10614 0.00111 0.00000 0.00000 0.00000 +32 +time= 106.000 (fs) Energy= -186.44650 (Hartree) Temperature= 1536.719 (Given Temp.= 993.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.45212 0.00228 -0.14880 -0.07435 -0.07295 0.02237 -1280.65536 396.72638 1124.81191 -0.00410 0.00000 0.00000 0.00000 + C 2.32587 0.02863 -0.07194 -0.00783 0.00326 -0.00760 -688.39143 -914.07288 1803.33005 0.01135 0.00000 0.00000 0.00000 + C 0.18598 1.16965 -0.05675 0.03047 0.08050 -0.01392 -1.12214 -360.09064 -1523.99707 0.02114 0.00000 0.00000 0.00000 + C 1.61629 1.25602 -0.07840 -0.00349 -0.00303 0.01698 -1156.31410 -1023.17841 -92.05682 0.00806 0.00000 0.00000 0.00000 + C 0.52757 0.00240 10.28190 -0.03433 0.05902 -0.00245 757.09769 626.75723 1689.58920 0.04614 0.00000 0.00000 0.00000 + C 3.38924 0.05976 9.93632 -0.06141 -0.00889 0.01139 2378.34594 -582.23083 -1831.39183 0.03272 0.00000 0.00000 0.00000 + C 1.21028 1.24700 10.18192 0.03120 0.01223 -0.02473 1716.59468 432.60062 869.33011 -0.04148 0.00000 0.00000 0.00000 + C 2.69232 1.27514 9.96078 -0.05265 0.02850 0.01651 778.40651 -367.29105 -2125.25585 0.01200 0.00000 0.00000 0.00000 + C -0.53119 2.44617 -0.10413 0.05358 -0.03348 0.00748 640.65546 938.00680 -50.52248 -0.00942 0.00000 0.00000 0.00000 + C 2.31735 2.47437 0.04796 0.03677 -0.00961 -0.04201 23.06260 -1436.93576 173.34743 -0.03642 0.00000 0.00000 0.00000 + C 0.24536 3.64043 -0.03731 -0.05781 0.04398 -0.01929 -1827.40430 -735.25911 1680.17455 -0.00359 0.00000 0.00000 0.00000 + C 1.61005 3.75545 -0.06553 0.03782 -0.07144 0.02223 460.33024 -140.63110 -443.89241 0.01491 0.00000 0.00000 0.00000 + C 0.45240 2.46685 10.09128 0.03023 0.00270 0.03948 436.39275 630.49441 -197.38882 -0.00415 0.00000 0.00000 0.00000 + C 3.36321 2.52223 9.95263 -0.01796 0.00942 -0.01013 1816.66291 -843.72492 -651.41768 -0.02399 0.00000 0.00000 0.00000 + C 1.10145 3.72188 10.14284 0.10551 -0.03705 -0.01228 1428.85092 409.73705 1907.06185 0.01879 0.00000 0.00000 0.00000 + C 2.55619 3.81070 10.03588 0.05016 -0.07004 -0.01145 -347.82713 -939.75142 -1084.70867 -0.04443 0.00000 0.00000 0.00000 + C 3.71218 -0.04801 -0.13704 0.05376 0.02522 0.00959 -906.89281 -484.36963 -51.39679 -0.01192 0.00000 0.00000 0.00000 + C 6.56107 -0.02531 -0.09091 0.05947 -0.07293 -0.01953 133.07456 977.37623 -2552.80133 -0.01836 0.00000 0.00000 0.00000 + C 4.48679 1.19445 -0.22791 -0.02908 -0.06745 0.01044 187.97442 348.93068 27.70594 0.02544 0.00000 0.00000 0.00000 + C 5.86547 1.12736 -0.20036 0.03558 0.05382 0.00326 -1736.57310 1318.77894 241.04505 0.01838 0.00000 0.00000 0.00000 + C 4.76266 0.05406 10.00288 0.02156 -0.06956 -0.00643 67.99280 700.16644 973.17634 -0.00349 0.00000 0.00000 0.00000 + C 7.65963 0.03652 10.30481 -0.07428 -0.00298 -0.00604 591.50738 -248.63775 533.23819 -0.01305 0.00000 0.00000 0.00000 + C 5.45205 1.24523 9.97609 0.09058 -0.03562 0.02321 990.43838 1031.78106 264.58959 0.01515 0.00000 0.00000 0.00000 + C 6.92765 1.26096 10.22492 -0.02690 -0.00571 -0.00432 -591.16810 452.26926 138.66655 -0.02735 0.00000 0.00000 0.00000 + C 3.80491 2.33419 -0.13657 -0.06356 0.13496 0.03280 -2008.07871 -117.84559 -875.37640 -0.00870 0.00000 0.00000 0.00000 + C 6.62495 2.38116 -0.18075 -0.04945 -0.00479 0.00532 -1014.50958 350.35755 -287.62951 -0.00092 0.00000 0.00000 0.00000 + C 4.49389 3.70203 -0.00453 -0.03396 -0.08906 -0.03698 1041.78265 1134.22112 -745.86122 -0.01265 0.00000 0.00000 0.00000 + C 5.88541 3.56850 -0.12184 0.01204 0.08293 0.00905 -1273.74135 -842.95688 -335.05671 0.00680 0.00000 0.00000 0.00000 + C 4.83544 2.42356 9.87903 -0.08554 0.08529 0.01963 -446.82616 818.98175 -1023.04291 0.02136 0.00000 0.00000 0.00000 + C 7.59440 2.52783 10.31293 -0.01750 -0.05745 -0.02741 672.53590 131.58958 1857.99722 0.02932 0.00000 0.00000 0.00000 + C 5.46110 3.66612 10.07993 0.01882 0.04467 -0.00652 -384.78366 -5.52649 -1277.55964 -0.01776 0.00000 0.00000 0.00000 + C 6.86215 3.70074 10.25067 0.02248 0.04554 0.00125 -457.41788 -1656.27262 1865.29214 0.00022 0.00000 0.00000 0.00000 +32 +time= 107.000 (fs) Energy= -186.45170 (Hartree) Temperature= 1408.151 (Given Temp.= 992.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.46726 0.00310 -0.13724 -0.06691 -0.07019 0.01709 -1513.49391 82.31774 1156.45653 -0.00190 0.00000 0.00000 0.00000 + C 2.31903 0.02009 -0.05515 -0.00383 0.00658 -0.01225 -684.14687 -853.43461 1678.99443 0.01449 0.00000 0.00000 0.00000 + C 0.18719 1.16948 -0.07176 0.02239 0.07835 -0.00940 121.66506 -17.18361 -1500.85540 0.02000 0.00000 0.00000 0.00000 + C 1.60519 1.24620 -0.07859 0.00503 -0.00221 0.01756 -1110.27386 -982.19231 -18.88244 0.00822 0.00000 0.00000 0.00000 + C 0.53337 0.01072 10.29782 -0.02979 0.05054 -0.00439 579.50744 831.84826 1591.90080 0.04214 0.00000 0.00000 0.00000 + C 3.40932 0.05388 9.91942 -0.08801 -0.00703 0.01350 2007.45009 -587.77559 -1690.34592 0.03136 0.00000 0.00000 0.00000 + C 1.22781 1.25159 10.18917 0.02031 0.01233 -0.02785 1753.03239 459.37171 724.58153 -0.04047 0.00000 0.00000 0.00000 + C 2.69758 1.27281 9.94130 -0.04263 0.02243 0.02013 525.93110 -233.42640 -1948.29688 0.00999 0.00000 0.00000 0.00000 + C -0.52296 2.45372 -0.10431 0.02776 -0.04690 0.00478 823.14402 754.44015 -17.76692 -0.00946 0.00000 0.00000 0.00000 + C 2.31905 2.46036 0.04791 0.02679 0.00019 -0.04353 169.93908 -1400.95852 -4.81675 -0.03268 0.00000 0.00000 0.00000 + C 0.22571 3.63524 -0.02216 -0.02790 0.05627 -0.02174 -1965.24371 -519.93599 1515.18053 -0.00407 0.00000 0.00000 0.00000 + C 1.61594 3.75124 -0.06885 0.01397 -0.07999 0.02679 588.70590 -421.03227 -331.28344 0.00910 0.00000 0.00000 0.00000 + C 0.45776 2.47293 10.09100 0.03418 -0.00011 0.04409 535.46124 608.61084 -28.12051 -0.00802 0.00000 0.00000 0.00000 + C 3.37971 2.51461 9.94605 -0.03604 0.01248 -0.01222 1649.91552 -761.93381 -658.34749 -0.01811 0.00000 0.00000 0.00000 + C 1.11924 3.72427 10.16042 0.08862 -0.03244 -0.01574 1779.49952 239.25292 1758.51448 0.02193 0.00000 0.00000 0.00000 + C 2.55491 3.79897 10.02513 0.06796 -0.06001 -0.00974 -127.75337 -1172.95982 -1074.41982 -0.04522 0.00000 0.00000 0.00000 + C 3.70575 -0.05159 -0.13714 0.06103 0.03042 0.01034 -643.23357 -357.62244 -10.08988 -0.01405 0.00000 0.00000 0.00000 + C 6.56472 -0.01899 -0.11589 0.04306 -0.06854 -0.01152 365.64719 632.88319 -2498.75512 -0.02388 0.00000 0.00000 0.00000 + C 4.48740 1.19504 -0.22723 -0.05347 -0.05732 0.01067 61.09008 59.17738 68.30140 0.02614 0.00000 0.00000 0.00000 + C 5.85044 1.14203 -0.19794 0.05623 0.03745 0.00060 -1503.01991 1466.97033 241.67350 0.02134 0.00000 0.00000 0.00000 + C 4.76417 0.05790 10.01184 0.03904 -0.06543 -0.01075 151.30588 383.64625 896.72144 0.00007 0.00000 0.00000 0.00000 + C 7.66225 0.03404 10.30963 -0.07575 -0.00177 -0.00398 261.66168 -247.70620 481.20725 -0.01790 0.00000 0.00000 0.00000 + C 5.46508 1.25358 9.97953 0.07305 -0.03281 0.02131 1303.73890 834.71145 344.33100 0.00985 0.00000 0.00000 0.00000 + C 6.92096 1.26502 10.22606 -0.01407 -0.01127 -0.00161 -668.75700 405.75701 114.08892 -0.02325 0.00000 0.00000 0.00000 + C 3.78331 2.33851 -0.14354 -0.04095 0.12107 0.03304 -2159.66902 431.76626 -697.76682 -0.01210 0.00000 0.00000 0.00000 + C 6.61334 2.38429 -0.18326 -0.03405 -0.00465 0.00713 -1160.89686 312.85985 -251.23084 -0.00420 0.00000 0.00000 0.00000 + C 4.50240 3.70920 -0.01309 -0.05854 -0.09299 -0.03456 850.88228 716.63137 -856.00200 -0.00900 0.00000 0.00000 0.00000 + C 5.87382 3.56385 -0.12466 0.02937 0.09237 0.00501 -1159.04102 -465.18539 -281.18167 0.01205 0.00000 0.00000 0.00000 + C 4.82775 2.43476 9.87012 -0.06778 0.06818 0.01973 -768.07017 1119.88962 -890.81622 0.02391 0.00000 0.00000 0.00000 + C 7.60008 2.52676 10.32945 -0.01749 -0.06003 -0.03006 567.12538 -106.62079 1651.04229 0.03169 0.00000 0.00000 0.00000 + C 5.45821 3.66786 10.06755 0.02375 0.04657 0.00008 -289.00349 174.64801 -1237.40236 -0.01686 0.00000 0.00000 0.00000 + C 6.85872 3.68687 10.26841 0.02466 0.05838 -0.00270 -343.09997 -1386.81458 1773.38636 -0.00111 0.00000 0.00000 0.00000 +32 +time= 108.000 (fs) Energy= -186.45807 (Hartree) Temperature= 1292.427 (Given Temp.= 991.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.48424 0.00106 -0.12563 -0.05394 -0.06069 0.01181 -1698.23691 -204.38656 1160.85153 -0.00058 0.00000 0.00000 0.00000 + C 2.31241 0.01230 -0.03978 0.00094 0.00775 -0.01618 -661.49113 -779.51441 1536.39537 0.01602 0.00000 0.00000 0.00000 + C 0.18924 1.17246 -0.08631 0.01140 0.06892 -0.00501 204.89302 298.71847 -1455.10684 0.01697 0.00000 0.00000 0.00000 + C 1.59491 1.23683 -0.07806 0.01368 -0.00165 0.01771 -1028.30845 -936.41923 52.77507 0.00884 0.00000 0.00000 0.00000 + C 0.53765 0.02061 10.31268 -0.02365 0.03826 -0.00681 427.51789 988.74083 1485.72672 0.03582 0.00000 0.00000 0.00000 + C 3.42474 0.04805 9.90400 -0.10662 -0.00483 0.01496 1542.02727 -583.33558 -1542.02354 0.02802 0.00000 0.00000 0.00000 + C 1.24518 1.25643 10.19489 0.00863 0.01191 -0.02990 1737.13633 483.40289 572.36299 -0.03767 0.00000 0.00000 0.00000 + C 2.70084 1.27150 9.92371 -0.03228 0.01550 0.02302 325.33269 -130.26654 -1758.98475 0.00763 0.00000 0.00000 0.00000 + C -0.51407 2.45896 -0.10429 0.00259 -0.05786 0.00194 888.94438 523.97793 2.46323 -0.00799 0.00000 0.00000 0.00000 + C 2.32173 2.44714 0.04612 0.01448 0.00965 -0.04364 268.15407 -1322.26774 -179.48001 -0.02767 0.00000 0.00000 0.00000 + C 0.20603 3.63259 -0.00873 -0.00065 0.06515 -0.02338 -1968.07122 -264.81002 1343.54913 -0.00361 0.00000 0.00000 0.00000 + C 1.62206 3.74405 -0.07090 -0.00643 -0.08306 0.03055 612.10098 -719.14089 -205.16791 0.00329 0.00000 0.00000 0.00000 + C 0.46419 2.47868 10.09251 0.03636 -0.00240 0.04785 643.07010 574.30361 150.69429 -0.01134 0.00000 0.00000 0.00000 + C 3.39385 2.50792 9.93934 -0.05331 0.01490 -0.01379 1413.27458 -669.38362 -670.80529 -0.01099 0.00000 0.00000 0.00000 + C 1.13961 3.72523 10.17640 0.06769 -0.02451 -0.01803 2036.70171 95.56519 1597.43212 0.02398 0.00000 0.00000 0.00000 + C 2.55644 3.78548 10.01460 0.08238 -0.04926 -0.00821 152.53125 -1348.89462 -1053.78954 -0.04368 0.00000 0.00000 0.00000 + C 3.70213 -0.05375 -0.13682 0.06377 0.03313 0.01106 -362.13576 -215.45504 32.05653 -0.01498 0.00000 0.00000 0.00000 + C 6.56991 -0.01576 -0.13995 0.02490 -0.06076 -0.00349 518.39649 322.16644 -2406.02576 -0.02740 0.00000 0.00000 0.00000 + C 4.48583 1.19330 -0.22615 -0.07292 -0.04312 0.01095 -157.21445 -174.49352 107.41456 0.02512 0.00000 0.00000 0.00000 + C 5.83850 1.15739 -0.19564 0.07124 0.01994 -0.00226 -1193.37843 1535.91225 230.67101 0.02278 0.00000 0.00000 0.00000 + C 4.76717 0.05889 10.01988 0.05184 -0.05802 -0.01456 299.82793 99.31761 803.65877 0.00328 0.00000 0.00000 0.00000 + C 7.66168 0.03163 10.31401 -0.07266 -0.00095 -0.00184 -57.35537 -241.02628 438.45316 -0.02146 0.00000 0.00000 0.00000 + C 5.48033 1.26014 9.98364 0.04986 -0.02666 0.01842 1524.82439 656.40906 410.87395 0.00429 0.00000 0.00000 0.00000 + C 6.91408 1.26840 10.22707 -0.00119 -0.01578 0.00104 -688.12574 337.87922 101.28464 -0.01691 0.00000 0.00000 0.00000 + C 3.76127 2.34745 -0.14881 -0.01520 0.10134 0.03206 -2204.12177 894.40176 -526.14159 -0.01434 0.00000 0.00000 0.00000 + C 6.60101 2.38706 -0.18534 -0.01879 -0.00280 0.00879 -1233.17136 276.77982 -208.58413 -0.00719 0.00000 0.00000 0.00000 + C 4.50808 3.71223 -0.02256 -0.07974 -0.09181 -0.03182 568.25466 303.00900 -947.29314 -0.00550 0.00000 0.00000 0.00000 + C 5.86405 3.56317 -0.12711 0.04450 0.09573 0.00091 -976.52646 -68.02231 -245.39606 0.01625 0.00000 0.00000 0.00000 + C 4.81778 2.44807 9.86250 -0.04476 0.04745 0.02016 -997.77724 1331.66834 -761.91577 0.02452 0.00000 0.00000 0.00000 + C 7.60473 2.52334 10.34383 -0.01606 -0.05833 -0.03214 465.27334 -341.96128 1438.38070 0.03178 0.00000 0.00000 0.00000 + C 5.45643 3.67138 10.05587 0.02749 0.04649 0.00626 -177.44481 352.12218 -1168.21292 -0.01457 0.00000 0.00000 0.00000 + C 6.85647 3.67612 10.28504 0.02622 0.06635 -0.00663 -224.90200 -1074.99697 1663.88346 -0.00270 0.00000 0.00000 0.00000 +32 +time= 109.000 (fs) Energy= -186.46502 (Hartree) Temperature= 1187.872 (Given Temp.= 990.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.50240 -0.00330 -0.11422 -0.03635 -0.04675 0.00655 -1815.80146 -436.09747 1140.68273 0.00037 0.00000 0.00000 0.00000 + C 2.30622 0.00527 -0.02596 0.00590 0.00650 -0.01954 -619.16792 -703.01119 1381.97710 0.01578 0.00000 0.00000 0.00000 + C 0.19163 1.17804 -0.10021 -0.00110 0.05456 -0.00065 238.74046 557.97019 -1390.42163 0.01280 0.00000 0.00000 0.00000 + C 1.58577 1.22795 -0.07686 0.02201 -0.00117 0.01744 -913.47808 -888.50647 120.80778 0.00974 0.00000 0.00000 0.00000 + C 0.54072 0.03145 10.32640 -0.01685 0.02417 -0.00943 307.70434 1084.72084 1371.88114 0.02784 0.00000 0.00000 0.00000 + C 3.43498 0.04236 9.89008 -0.11521 -0.00274 0.01615 1024.23851 -568.72673 -1392.10937 0.02289 0.00000 0.00000 0.00000 + C 1.26189 1.26146 10.19908 -0.00332 0.01087 -0.03092 1670.62922 503.05752 419.00782 -0.03339 0.00000 0.00000 0.00000 + C 2.70260 1.27090 9.90806 -0.02255 0.00826 0.02520 176.82319 -60.44197 -1564.09511 0.00530 0.00000 0.00000 0.00000 + C -0.50560 2.46157 -0.10418 -0.01935 -0.06448 -0.00075 847.56809 261.19662 10.14974 -0.00559 0.00000 0.00000 0.00000 + C 2.32484 2.43507 0.04267 0.00017 0.01803 -0.04238 310.69301 -1206.49032 -344.19019 -0.02152 0.00000 0.00000 0.00000 + C 0.18747 3.63271 0.00299 0.02194 0.06897 -0.02432 -1856.02213 12.13415 1171.46676 -0.00288 0.00000 0.00000 0.00000 + C 1.62757 3.73394 -0.07160 -0.02241 -0.08019 0.03339 550.66360 -1010.67167 -70.56568 -0.00216 0.00000 0.00000 0.00000 + C 0.47171 2.48399 10.09585 0.03679 -0.00415 0.05067 751.57480 531.20894 333.99744 -0.01391 0.00000 0.00000 0.00000 + C 3.40502 2.50221 9.93247 -0.06846 0.01664 -0.01494 1116.97463 -570.57673 -687.05927 -0.00329 0.00000 0.00000 0.00000 + C 1.16151 3.72514 10.19072 0.04496 -0.01512 -0.01927 2189.79910 -8.39535 1432.02861 0.02497 0.00000 0.00000 0.00000 + C 2.56118 3.77080 10.00434 0.09241 -0.03803 -0.00683 474.35085 -1468.06552 -1025.35216 -0.04020 0.00000 0.00000 0.00000 + C 3.70128 -0.05444 -0.13607 0.06175 0.03365 0.01167 -85.02500 -69.90170 74.62365 -0.01458 0.00000 0.00000 0.00000 + C 6.57579 -0.01517 -0.16275 0.00581 -0.05136 0.00430 588.17784 59.51249 -2279.84851 -0.02856 0.00000 0.00000 0.00000 + C 4.48142 1.18992 -0.22470 -0.08374 -0.02759 0.01118 -440.72248 -337.42928 145.14650 0.02236 0.00000 0.00000 0.00000 + C 5.83012 1.17265 -0.19355 0.07797 0.00278 -0.00532 -837.84959 1526.48770 208.19165 0.02257 0.00000 0.00000 0.00000 + C 4.77207 0.05750 10.02686 0.05764 -0.04828 -0.01820 490.49680 -139.38269 698.44032 0.00543 0.00000 0.00000 0.00000 + C 7.65822 0.02932 10.31807 -0.06569 -0.00057 0.00036 -345.63669 -230.78370 405.56674 -0.02390 0.00000 0.00000 0.00000 + C 5.49669 1.26525 9.98825 0.02326 -0.01944 0.01477 1636.17485 511.14114 460.90377 -0.00068 0.00000 0.00000 0.00000 + C 6.90755 1.27095 10.22807 0.01174 -0.01924 0.00359 -652.77679 254.87738 99.57208 -0.00878 0.00000 0.00000 0.00000 + C 3.73991 2.35994 -0.15247 0.01162 0.07924 0.03013 -2136.69497 1249.10736 -366.76665 -0.01501 0.00000 0.00000 0.00000 + C 6.58864 2.38955 -0.18695 -0.00460 0.00062 0.01018 -1236.74171 249.43676 -161.13230 -0.00913 0.00000 0.00000 0.00000 + C 4.51023 3.71139 -0.03276 -0.09512 -0.08688 -0.02894 215.10278 -83.17442 -1019.81227 -0.00279 0.00000 0.00000 0.00000 + C 5.85664 3.56637 -0.12938 0.05534 0.09402 -0.00283 -740.98542 320.21856 -227.44073 0.01864 0.00000 0.00000 0.00000 + C 4.80658 2.46252 9.85613 -0.01897 0.02644 0.02077 -1119.30576 1444.58639 -636.59272 0.02347 0.00000 0.00000 0.00000 + C 7.60847 2.51778 10.35608 -0.01352 -0.05263 -0.03370 373.74041 -556.19768 1225.58565 0.02974 0.00000 0.00000 0.00000 + C 5.45587 3.67657 10.04512 0.03005 0.04421 0.01179 -56.73657 518.24717 -1074.99639 -0.01107 0.00000 0.00000 0.00000 + C 6.85541 3.66866 10.30045 0.02760 0.06964 -0.01039 -106.50791 -746.05033 1540.35348 -0.00442 0.00000 0.00000 0.00000 +32 +time= 110.000 (fs) Energy= -186.47223 (Hartree) Temperature= 1093.724 (Given Temp.= 989.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.52093 -0.00928 -0.10323 -0.01571 -0.03089 0.00146 -1852.69205 -597.45915 1098.60141 0.00153 0.00000 0.00000 0.00000 + C 2.30064 -0.00108 -0.01375 0.01055 0.00306 -0.02234 -558.34539 -634.78870 1220.80646 0.01394 0.00000 0.00000 0.00000 + C 0.19383 1.18548 -0.11331 -0.01334 0.03769 0.00372 220.06708 743.36154 -1309.64318 0.00831 0.00000 0.00000 0.00000 + C 1.57807 1.21955 -0.07502 0.02949 -0.00066 0.01683 -770.40588 -839.91855 183.52824 0.01065 0.00000 0.00000 0.00000 + C 0.54294 0.04262 10.33891 -0.01017 0.01000 -0.01206 221.71834 1116.64474 1251.86959 0.01903 0.00000 0.00000 0.00000 + C 3.43999 0.03690 9.87764 -0.11337 -0.00099 0.01744 500.81246 -545.61936 -1243.84698 0.01640 0.00000 0.00000 0.00000 + C 1.27746 1.26662 10.20178 -0.01504 0.00918 -0.03098 1557.21463 516.50409 269.91641 -0.02804 0.00000 0.00000 0.00000 + C 2.70336 1.27066 9.89437 -0.01410 0.00104 0.02673 75.81272 -23.69655 -1369.21768 0.00337 0.00000 0.00000 0.00000 + C -0.49840 2.46144 -0.10412 -0.03656 -0.06519 -0.00292 719.19092 -13.08205 6.55575 -0.00292 0.00000 0.00000 0.00000 + C 2.32777 2.42445 0.03774 -0.01532 0.02468 -0.03991 292.79653 -1061.83622 -493.48879 -0.01450 0.00000 0.00000 0.00000 + C 0.17090 3.63559 0.01302 0.03888 0.06646 -0.02479 -1656.73231 288.03591 1003.73667 -0.00257 0.00000 0.00000 0.00000 + C 1.63185 3.72122 -0.07093 -0.03408 -0.07164 0.03528 427.81845 -1271.67322 67.60400 -0.00699 0.00000 0.00000 0.00000 + C 0.48025 2.48881 10.10102 0.03557 -0.00534 0.05258 854.12210 482.71148 517.23378 -0.01552 0.00000 0.00000 0.00000 + C 3.41277 2.49752 9.92541 -0.07979 0.01758 -0.01572 775.46648 -469.64686 -705.76174 0.00433 0.00000 0.00000 0.00000 + C 1.18390 3.72446 10.20341 0.02272 -0.00578 -0.01972 2238.88570 -68.52685 1268.94337 0.02487 0.00000 0.00000 0.00000 + C 2.56935 3.75547 9.99443 0.09710 -0.02639 -0.00552 816.55749 -1532.59859 -991.22957 -0.03535 0.00000 0.00000 0.00000 + C 3.70295 -0.05375 -0.13490 0.05507 0.03202 0.01221 167.76338 69.23480 117.00049 -0.01283 0.00000 0.00000 0.00000 + C 6.58155 -0.01667 -0.18401 -0.01332 -0.04134 0.01142 576.25281 -150.05310 -2125.90305 -0.02749 0.00000 0.00000 0.00000 + C 4.47392 1.18564 -0.22289 -0.08418 -0.01222 0.01131 -750.11461 -427.84945 181.29867 0.01817 0.00000 0.00000 0.00000 + C 5.82538 1.18711 -0.19181 0.07548 -0.01324 -0.00843 -474.87753 1446.12705 174.42028 0.02071 0.00000 0.00000 0.00000 + C 4.77900 0.05425 10.03270 0.05555 -0.03677 -0.02194 692.28240 -324.67462 583.61174 0.00622 0.00000 0.00000 0.00000 + C 7.65234 0.02713 10.32189 -0.05561 -0.00048 0.00256 -588.33433 -219.21913 382.74632 -0.02537 0.00000 0.00000 0.00000 + C 5.51301 1.26928 9.99317 -0.00434 -0.01269 0.01074 1631.42566 402.53878 492.53709 -0.00463 0.00000 0.00000 0.00000 + C 6.90189 1.27257 10.22915 0.02432 -0.02168 0.00596 -566.53833 162.43406 108.01938 0.00050 0.00000 0.00000 0.00000 + C 3.72029 2.37486 -0.15471 0.03718 0.05692 0.02744 -1961.98436 1492.04836 -223.92800 -0.01407 0.00000 0.00000 0.00000 + C 6.57683 2.39192 -0.18806 0.00822 0.00522 0.01127 -1181.01659 236.95465 -110.60428 -0.00952 0.00000 0.00000 0.00000 + C 4.50844 3.70713 -0.04350 -0.10255 -0.07910 -0.02605 -179.23363 -426.62804 -1074.72155 -0.00127 0.00000 0.00000 0.00000 + C 5.85190 3.57315 -0.13164 0.06017 0.08821 -0.00608 -474.60305 678.08935 -225.11717 0.01885 0.00000 0.00000 0.00000 + C 4.79530 2.47716 9.85098 0.00673 0.00756 0.02139 -1128.27224 1464.02985 -515.09423 0.02105 0.00000 0.00000 0.00000 + C 7.61144 2.51044 10.36625 -0.01012 -0.04350 -0.03468 297.13583 -733.91492 1017.00418 0.02586 0.00000 0.00000 0.00000 + C 5.45654 3.68321 10.03549 0.03154 0.03961 0.01657 67.23543 664.50474 -963.25645 -0.00655 0.00000 0.00000 0.00000 + C 6.85551 3.66444 10.31451 0.02895 0.06873 -0.01385 10.59189 -422.03405 1406.37885 -0.00618 0.00000 0.00000 0.00000 +32 +time= 111.000 (fs) Energy= -186.47933 (Hartree) Temperature= 1009.300 (Given Temp.= 988.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.53896 -0.01612 -0.09286 0.00596 -0.01507 -0.00336 -1803.00182 -684.96929 1037.65417 0.00315 0.00000 0.00000 0.00000 + C 2.29582 -0.00692 -0.00318 0.01453 -0.00191 -0.02466 -482.09869 -583.91822 1057.01586 0.01090 0.00000 0.00000 0.00000 + C 0.19536 1.19397 -0.12546 -0.02373 0.02020 0.00808 153.20551 849.24728 -1215.06946 0.00411 0.00000 0.00000 0.00000 + C 1.57202 1.21163 -0.07262 0.03542 -0.00015 0.01583 -605.30475 -791.50965 239.85638 0.01131 0.00000 0.00000 0.00000 + C 0.54461 0.05351 10.35019 -0.00413 -0.00302 -0.01457 167.48934 1088.83071 1127.42166 0.01011 0.00000 0.00000 0.00000 + C 3.44015 0.03174 9.86665 -0.10243 0.00026 0.01897 15.90364 -516.42592 -1098.29800 0.00913 0.00000 0.00000 0.00000 + C 1.29148 1.27184 10.20307 -0.02597 0.00678 -0.03019 1402.23254 521.87426 129.32613 -0.02201 0.00000 0.00000 0.00000 + C 2.70351 1.27048 9.88258 -0.00746 -0.00573 0.02771 14.67337 -18.07889 -1178.78638 0.00197 0.00000 0.00000 0.00000 + C -0.49311 2.45870 -0.10417 -0.04856 -0.05925 -0.00443 528.91098 -273.63386 -5.55627 -0.00044 0.00000 0.00000 0.00000 + C 2.32990 2.41547 0.03150 -0.03046 0.02920 -0.03650 213.59474 -898.32760 -623.45105 -0.00704 0.00000 0.00000 0.00000 + C 0.15690 3.64096 0.02146 0.05014 0.05730 -0.02500 -1400.11401 536.92546 843.31090 -0.00304 0.00000 0.00000 0.00000 + C 1.63450 3.70641 -0.06888 -0.04202 -0.05838 0.03621 265.20126 -1481.55177 204.91784 -0.01095 0.00000 0.00000 0.00000 + C 0.48969 2.49313 10.10799 0.03289 -0.00602 0.05356 944.78512 431.92852 696.57410 -0.01603 0.00000 0.00000 0.00000 + C 3.41686 2.49381 9.91816 -0.08548 0.01747 -0.01631 408.44916 -370.61210 -725.86982 0.01131 0.00000 0.00000 0.00000 + C 1.20583 3.72358 10.21453 0.00283 0.00257 -0.01971 2193.81128 -87.53402 1112.74837 0.02365 0.00000 0.00000 0.00000 + C 2.58091 3.74002 9.98490 0.09564 -0.01434 -0.00407 1156.18455 -1545.18494 -953.06306 -0.02963 0.00000 0.00000 0.00000 + C 3.70674 -0.05182 -0.13332 0.04429 0.02825 0.01265 378.32927 193.39138 158.83976 -0.00982 0.00000 0.00000 0.00000 + C 6.58643 -0.01974 -0.20352 -0.03143 -0.03113 0.01759 487.84255 -306.65618 -1950.81915 -0.02457 0.00000 0.00000 0.00000 + C 4.46350 1.18113 -0.22073 -0.07474 0.00243 0.01130 -1041.94215 -450.83266 215.62897 0.01314 0.00000 0.00000 0.00000 + C 5.82394 1.20016 -0.19051 0.06491 -0.02769 -0.01145 -143.42041 1305.09168 130.01422 0.01743 0.00000 0.00000 0.00000 + C 4.78773 0.04973 10.03730 0.04640 -0.02401 -0.02582 872.87098 -452.35156 460.19800 0.00581 0.00000 0.00000 0.00000 + C 7.64458 0.02505 10.32559 -0.04330 -0.00054 0.00469 -775.46341 -207.81645 369.72797 -0.02597 0.00000 0.00000 0.00000 + C 5.52816 1.27255 9.99823 -0.03058 -0.00725 0.00676 1514.83036 327.19443 505.66555 -0.00741 0.00000 0.00000 0.00000 + C 6.89754 1.27323 10.23040 0.03570 -0.02312 0.00808 -434.59319 65.63355 125.35985 0.01019 0.00000 0.00000 0.00000 + C 3.70335 2.39116 -0.15572 0.05917 0.03557 0.02427 -1693.59237 1629.49263 -100.31675 -0.01180 0.00000 0.00000 0.00000 + C 6.56607 2.39436 -0.18865 0.01948 0.01058 0.01204 -1076.24970 243.46577 -58.69350 -0.00828 0.00000 0.00000 0.00000 + C 4.50264 3.69995 -0.05464 -0.10099 -0.06885 -0.02323 -579.42653 -717.76988 -1113.79598 -0.00101 0.00000 0.00000 0.00000 + C 5.84985 3.58305 -0.13399 0.05811 0.07895 -0.00872 -204.53280 990.45417 -235.77495 0.01692 0.00000 0.00000 0.00000 + C 4.78497 2.49121 9.84700 0.02956 -0.00807 0.02194 -1032.68440 1405.28779 -398.01700 0.01747 0.00000 0.00000 0.00000 + C 7.61382 2.50181 10.37442 -0.00603 -0.03181 -0.03505 238.52741 -863.66508 816.13155 0.02058 0.00000 0.00000 0.00000 + C 5.45843 3.69104 10.02711 0.03219 0.03267 0.02056 189.57671 782.87654 -838.22438 -0.00120 0.00000 0.00000 0.00000 + C 6.85677 3.66323 10.32716 0.03012 0.06422 -0.01697 126.00543 -120.85610 1265.34447 -0.00795 0.00000 0.00000 0.00000 +32 +time= 112.000 (fs) Energy= -186.48578 (Hartree) Temperature= 932.419 (Given Temp.= 987.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.55565 -0.02316 -0.08325 0.02664 -0.00057 -0.00778 -1669.22973 -703.65855 960.94443 0.00510 0.00000 0.00000 0.00000 + C 2.29187 -0.01248 0.00575 0.01764 -0.00749 -0.02644 -394.49209 -556.01670 893.72934 0.00710 0.00000 0.00000 0.00000 + C 0.19585 1.20275 -0.13655 -0.03104 0.00333 0.01232 48.75958 878.46538 -1108.66893 0.00052 0.00000 0.00000 0.00000 + C 1.56775 1.20420 -0.06974 0.03913 0.00038 0.01450 -426.44255 -743.88230 288.68419 0.01152 0.00000 0.00000 0.00000 + C 0.54602 0.06361 10.36019 0.00102 -0.01428 -0.01688 140.72598 1010.34524 1000.29840 0.00156 0.00000 0.00000 0.00000 + C 3.43619 0.02690 9.85710 -0.08483 0.00103 0.02060 -395.65118 -483.91827 -955.34633 0.00164 0.00000 0.00000 0.00000 + C 1.30361 1.27701 10.20308 -0.03570 0.00380 -0.02864 1212.67522 517.24271 0.39065 -0.01565 0.00000 0.00000 0.00000 + C 2.70335 1.27008 9.87263 -0.00287 -0.01180 0.02824 -16.14236 -39.97501 -995.91631 0.00109 0.00000 0.00000 0.00000 + C -0.49009 2.45376 -0.10440 -0.05580 -0.04733 -0.00516 302.02657 -494.48149 -22.99359 0.00167 0.00000 0.00000 0.00000 + C 2.33069 2.40820 0.02419 -0.04327 0.03132 -0.03260 78.47534 -726.56397 -731.79494 0.00022 0.00000 0.00000 0.00000 + C 0.14576 3.64830 0.02837 0.05633 0.04250 -0.02505 -1113.82142 733.88591 691.67924 -0.00425 0.00000 0.00000 0.00000 + C 1.63530 3.69016 -0.06550 -0.04701 -0.04174 0.03621 80.59307 -1625.31051 337.56786 -0.01381 0.00000 0.00000 0.00000 + C 0.49988 2.49695 10.11667 0.02904 -0.00620 0.05357 1019.05496 381.47692 868.80949 -0.01549 0.00000 0.00000 0.00000 + C 3.41726 2.49103 9.91069 -0.08401 0.01609 -0.01676 40.88616 -278.01263 -747.02961 0.01738 0.00000 0.00000 0.00000 + C 1.22655 3.72286 10.22419 -0.01336 0.00934 -0.01955 2071.48421 -71.89788 965.92270 0.02130 0.00000 0.00000 0.00000 + C 2.59560 3.72493 9.97579 0.08755 -0.00187 -0.00226 1469.10127 -1508.54143 -911.33565 -0.02339 0.00000 0.00000 0.00000 + C 3.71207 -0.04887 -0.13132 0.03031 0.02228 0.01292 532.81884 294.84871 199.84807 -0.00577 0.00000 0.00000 0.00000 + C 6.58975 -0.02386 -0.22113 -0.04706 -0.02087 0.02256 332.13404 -412.78642 -1761.47986 -0.02030 0.00000 0.00000 0.00000 + C 4.45072 1.17700 -0.21826 -0.05773 0.01627 0.01110 -1278.05580 -413.62155 247.77509 0.00772 0.00000 0.00000 0.00000 + C 5.82520 1.21131 -0.18975 0.04877 -0.04001 -0.01414 125.50490 1114.56803 76.17448 0.01322 0.00000 0.00000 0.00000 + C 4.79778 0.04452 10.04059 0.03219 -0.01043 -0.02967 1005.67354 -521.05158 328.62601 0.00472 0.00000 0.00000 0.00000 + C 7.63556 0.02308 10.32925 -0.02948 -0.00052 0.00664 -901.80146 -197.33704 365.95767 -0.02568 0.00000 0.00000 0.00000 + C 5.54116 1.27533 10.00325 -0.05321 -0.00321 0.00308 1299.95101 278.18592 501.91481 -0.00927 0.00000 0.00000 0.00000 + C 6.89489 1.27292 10.23190 0.04467 -0.02362 0.00974 -264.99241 -31.06810 150.07955 0.01950 0.00000 0.00000 0.00000 + C 3.68982 2.40789 -0.15568 0.07532 0.01551 0.02097 -1353.21499 1672.77765 3.06059 -0.00871 0.00000 0.00000 0.00000 + C 6.55674 2.39707 -0.18872 0.02904 0.01604 0.01244 -932.59525 271.02619 -6.89121 -0.00578 0.00000 0.00000 0.00000 + C 4.49315 3.69045 -0.06603 -0.09076 -0.05611 -0.02046 -948.96740 -950.04360 -1139.06295 -0.00182 0.00000 0.00000 0.00000 + C 5.85026 3.59552 -0.13656 0.04950 0.06650 -0.01079 40.87749 1246.57046 -256.37957 0.01339 0.00000 0.00000 0.00000 + C 4.77646 2.50408 9.84415 0.04727 -0.02033 0.02232 -851.27759 1287.28395 -285.85726 0.01279 0.00000 0.00000 0.00000 + C 7.61582 2.49242 10.38067 -0.00145 -0.01854 -0.03473 199.80683 -938.54279 625.88618 0.01445 0.00000 0.00000 0.00000 + C 5.46151 3.69970 10.02006 0.03229 0.02363 0.02368 307.06793 866.11915 -704.76164 0.00471 0.00000 0.00000 0.00000 + C 6.85916 3.66467 10.33837 0.03089 0.05689 -0.01982 239.06730 143.91363 1120.16911 -0.00966 0.00000 0.00000 0.00000 +32 +time= 113.000 (fs) Energy= -186.49092 (Hartree) Temperature= 859.518 (Given Temp.= 986.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.57026 -0.02980 -0.07453 0.04435 0.01205 -0.01176 -1461.61256 -663.44501 871.70171 0.00687 0.00000 0.00000 0.00000 + C 2.28887 -0.01801 0.01309 0.01978 -0.01271 -0.02762 -299.93949 -552.48460 733.74535 0.00304 0.00000 0.00000 0.00000 + C 0.19506 1.21114 -0.14647 -0.03478 -0.01227 0.01634 -78.64607 838.78529 -992.34509 -0.00224 0.00000 0.00000 0.00000 + C 1.56531 1.19722 -0.06644 0.04017 0.00085 0.01278 -243.80912 -697.43834 329.35797 0.01114 0.00000 0.00000 0.00000 + C 0.54738 0.07253 10.36891 0.00520 -0.02352 -0.01897 136.31984 892.07661 872.18260 -0.00639 0.00000 0.00000 0.00000 + C 3.42907 0.02239 9.84895 -0.06325 0.00146 0.02205 -711.90041 -450.57438 -815.09764 -0.00548 0.00000 0.00000 0.00000 + C 1.31357 1.28203 10.20193 -0.04375 0.00030 -0.02652 996.29426 501.24321 -114.48728 -0.00924 0.00000 0.00000 0.00000 + C 2.70308 1.26923 9.86440 -0.00046 -0.01684 0.02844 -26.69807 -84.85631 -822.57821 0.00055 0.00000 0.00000 0.00000 + C -0.48949 2.44721 -0.10483 -0.05916 -0.03110 -0.00518 60.06271 -654.41963 -42.31277 0.00342 0.00000 0.00000 0.00000 + C 2.32969 2.40263 0.01600 -0.05178 0.03121 -0.02851 -99.74998 -557.09698 -818.33521 0.00652 0.00000 0.00000 0.00000 + C 0.13755 3.65690 0.03387 0.05847 0.02407 -0.02502 -820.69494 860.00451 549.46284 -0.00588 0.00000 0.00000 0.00000 + C 1.63418 3.67321 -0.06088 -0.04967 -0.02329 0.03531 -112.77724 -1694.52150 462.34819 -0.01539 0.00000 0.00000 0.00000 + C 0.51062 2.50028 10.12698 0.02423 -0.00594 0.05263 1073.94445 333.58526 1031.15328 -0.01405 0.00000 0.00000 0.00000 + C 3.41428 2.48906 9.90299 -0.07483 0.01315 -0.01716 -298.45694 -196.72094 -769.14417 0.02247 0.00000 0.00000 0.00000 + C 1.24548 3.72256 10.23248 -0.02524 0.01438 -0.01947 1892.84540 -30.08661 829.20292 0.01788 0.00000 0.00000 0.00000 + C 2.61291 3.71069 9.96713 0.07302 0.01105 0.00004 1731.43722 -1424.95562 -865.39243 -0.01681 0.00000 0.00000 0.00000 + C 3.71829 -0.04521 -0.12892 0.01432 0.01426 0.01302 622.16049 366.38222 239.56100 -0.00112 0.00000 0.00000 0.00000 + C 6.59098 -0.02858 -0.23678 -0.05854 -0.01041 0.02644 123.38273 -471.55514 -1564.69270 -0.01524 0.00000 0.00000 0.00000 + C 4.43640 1.17376 -0.21548 -0.03618 0.02892 0.01069 -1432.37070 -323.42364 277.30410 0.00244 0.00000 0.00000 0.00000 + C 5.82833 1.22018 -0.18960 0.03023 -0.04947 -0.01635 313.49670 886.84155 14.87103 0.00852 0.00000 0.00000 0.00000 + C 4.80852 0.03920 10.04249 0.01528 0.00341 -0.03311 1074.01480 -531.40156 189.79400 0.00350 0.00000 0.00000 0.00000 + C 7.62591 0.02120 10.33296 -0.01481 -0.00023 0.00843 -965.55311 -187.49250 370.47891 -0.02441 0.00000 0.00000 0.00000 + C 5.55124 1.27782 10.00809 -0.07031 -0.00029 0.00013 1008.10699 248.50157 483.95100 -0.01058 0.00000 0.00000 0.00000 + C 6.89419 1.27168 10.23370 0.04988 -0.02316 0.01071 -69.86139 -123.89532 180.04776 0.02774 0.00000 0.00000 0.00000 + C 3.68012 2.42423 -0.15482 0.08377 -0.00350 0.01783 -969.48815 1633.95757 86.92365 -0.00523 0.00000 0.00000 0.00000 + C 6.54914 2.40026 -0.18828 0.03653 0.02091 0.01250 -759.83925 318.97518 43.38825 -0.00263 0.00000 0.00000 0.00000 + C 4.48060 3.67927 -0.07756 -0.07332 -0.04065 -0.01766 -1255.59854 -1117.66539 -1152.33053 -0.00326 0.00000 0.00000 0.00000 + C 5.85263 3.60990 -0.13940 0.03578 0.05116 -0.01235 236.87914 1437.92955 -284.19463 0.00904 0.00000 0.00000 0.00000 + C 4.77036 2.51536 9.84235 0.05868 -0.02955 0.02259 -610.35092 1128.04731 -179.12857 0.00712 0.00000 0.00000 0.00000 + C 7.61764 2.48286 10.38516 0.00346 -0.00474 -0.03375 181.91391 -956.22242 448.80072 0.00807 0.00000 0.00000 0.00000 + C 5.46569 3.70879 10.01439 0.03208 0.01313 0.02600 418.01082 908.58919 -567.26751 0.01081 0.00000 0.00000 0.00000 + C 6.86265 3.66830 10.34810 0.03092 0.04733 -0.02230 348.47743 363.33687 973.03146 -0.01117 0.00000 0.00000 0.00000 +32 +time= 114.000 (fs) Energy= -186.49420 (Hartree) Temperature= 787.109 (Given Temp.= 985.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.58224 -0.03555 -0.06680 0.05750 0.02239 -0.01536 -1197.17695 -575.82276 772.88984 0.00795 0.00000 0.00000 0.00000 + C 2.28684 -0.02371 0.01888 0.02096 -0.01683 -0.02813 -202.83896 -570.76157 579.48840 -0.00088 0.00000 0.00000 0.00000 + C 0.19293 1.21854 -0.15515 -0.03488 -0.02614 0.02010 -213.52876 739.93255 -868.06820 -0.00417 0.00000 0.00000 0.00000 + C 1.56463 1.19069 -0.06283 0.03838 0.00135 0.01074 -68.23016 -652.75255 361.13042 0.01016 0.00000 0.00000 0.00000 + C 0.54888 0.07998 10.37636 0.00838 -0.03070 -0.02077 149.10960 744.91978 744.40752 -0.01362 0.00000 0.00000 0.00000 + C 3.41984 0.01821 9.84217 -0.04012 0.00177 0.02307 -923.53774 -418.04946 -678.40471 -0.01174 0.00000 0.00000 0.00000 + C 1.32119 1.28675 10.19979 -0.04975 -0.00353 -0.02391 761.77417 472.79322 -214.12480 -0.00308 0.00000 0.00000 0.00000 + C 2.70281 1.26776 9.85780 -0.00012 -0.02054 0.02834 -26.95842 -147.39212 -659.81163 0.00017 0.00000 0.00000 0.00000 + C -0.49130 2.43981 -0.10543 -0.05945 -0.01288 -0.00474 -180.86522 -740.45890 -60.62769 0.00492 0.00000 0.00000 0.00000 + C 2.32667 2.39864 0.00716 -0.05472 0.02914 -0.02452 -301.59390 -398.92488 -884.32813 0.01126 0.00000 0.00000 0.00000 + C 0.13218 3.66595 0.03803 0.05746 0.00443 -0.02484 -537.54203 905.70261 416.54580 -0.00751 0.00000 0.00000 0.00000 + C 1.63112 3.65633 -0.05511 -0.05045 -0.00440 0.03358 -305.41565 -1687.67175 576.61468 -0.01555 0.00000 0.00000 0.00000 + C 0.52170 2.50318 10.13880 0.01873 -0.00531 0.05075 1107.57340 290.01721 1181.28139 -0.01183 0.00000 0.00000 0.00000 + C 3.40847 2.48774 9.89507 -0.05848 0.00847 -0.01751 -581.02175 -132.31734 -792.50416 0.02648 0.00000 0.00000 0.00000 + C 1.26227 3.72286 10.23950 -0.03290 0.01773 -0.01955 1679.54072 29.38298 701.97829 0.01356 0.00000 0.00000 0.00000 + C 2.63213 3.69772 9.95899 0.05292 0.02429 0.00289 1921.91780 -1296.28647 -814.03707 -0.01004 0.00000 0.00000 0.00000 + C 3.72471 -0.04119 -0.12615 -0.00232 0.00479 0.01294 642.76598 401.93180 277.60006 0.00346 0.00000 0.00000 0.00000 + C 6.58980 -0.03343 -0.25044 -0.06442 0.00028 0.02945 -118.79758 -485.40514 -1366.04190 -0.00986 0.00000 0.00000 0.00000 + C 4.42147 1.17188 -0.21245 -0.01302 0.03992 0.01004 -1492.76204 -188.23412 303.73916 -0.00221 0.00000 0.00000 0.00000 + C 5.83249 1.22654 -0.19011 0.01195 -0.05536 -0.01799 416.22173 635.85985 -51.63319 0.00368 0.00000 0.00000 0.00000 + C 4.81924 0.03434 10.04294 -0.00214 0.01677 -0.03590 1071.75551 -486.25561 45.68569 0.00262 0.00000 0.00000 0.00000 + C 7.61623 0.01943 10.33678 0.00013 0.00047 0.00991 -967.84572 -177.31760 382.34655 -0.02212 0.00000 0.00000 0.00000 + C 5.55790 1.28014 10.01265 -0.08056 0.00179 -0.00197 666.33646 232.64016 455.82001 -0.01167 0.00000 0.00000 0.00000 + C 6.89554 1.26958 10.23583 0.05034 -0.02171 0.01092 134.40949 -209.50297 212.34696 0.03429 0.00000 0.00000 0.00000 + C 3.67436 2.43946 -0.15328 0.08341 -0.02182 0.01504 -576.03478 1523.22251 153.29482 -0.00166 0.00000 0.00000 0.00000 + C 6.54346 2.40410 -0.18737 0.04155 0.02437 0.01225 -568.30133 383.98128 90.96518 0.00043 0.00000 0.00000 0.00000 + C 4.46584 3.66713 -0.08911 -0.05090 -0.02239 -0.01485 -1475.48776 -1214.63178 -1155.03618 -0.00474 0.00000 0.00000 0.00000 + C 5.85629 3.62548 -0.14257 0.01898 0.03321 -0.01343 366.42229 1558.09211 -316.94474 0.00474 0.00000 0.00000 0.00000 + C 4.76697 2.52479 9.84157 0.06357 -0.03629 0.02267 -338.82314 942.74301 -77.92384 0.00080 0.00000 0.00000 0.00000 + C 7.61949 2.47367 10.38803 0.00846 0.00862 -0.03212 185.02428 -918.66659 286.79503 0.00193 0.00000 0.00000 0.00000 + C 5.47091 3.71786 10.01009 0.03165 0.00184 0.02754 521.98981 907.48856 -429.39701 0.01659 0.00000 0.00000 0.00000 + C 6.86717 3.67362 10.35636 0.02995 0.03631 -0.02442 451.92063 531.74396 825.95344 -0.01235 0.00000 0.00000 0.00000 +32 +time= 115.000 (fs) Energy= -186.49538 (Hartree) Temperature= 713.209 (Given Temp.= 984.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59121 -0.04008 -0.06013 0.06516 0.03033 -0.01868 -897.60368 -452.87299 666.84063 0.00794 0.00000 0.00000 0.00000 + C 2.28577 -0.02977 0.02322 0.02110 -0.01938 -0.02796 -107.06107 -605.62388 433.27309 -0.00437 0.00000 0.00000 0.00000 + C 0.18951 1.22447 -0.16253 -0.03196 -0.03794 0.02350 -341.37859 592.51607 -737.58854 -0.00541 0.00000 0.00000 0.00000 + C 1.56553 1.18460 -0.05900 0.03397 0.00181 0.00835 89.78996 -609.91912 383.51381 0.00863 0.00000 0.00000 0.00000 + C 0.55062 0.08577 10.38254 0.01055 -0.03594 -0.02232 174.18422 578.89473 618.26753 -0.02006 0.00000 0.00000 0.00000 + C 3.40952 0.01434 9.83670 -0.01724 0.00219 0.02351 -1031.71742 -386.95415 -546.88297 -0.01675 0.00000 0.00000 0.00000 + C 1.32637 1.29107 10.19681 -0.05342 -0.00762 -0.02101 518.30579 431.50782 -297.91362 0.00254 0.00000 0.00000 0.00000 + C 2.70255 1.26554 9.85272 -0.00157 -0.02269 0.02802 -25.88993 -221.42804 -508.20836 -0.00016 0.00000 0.00000 0.00000 + C -0.49540 2.43231 -0.10620 -0.05727 0.00503 -0.00401 -409.27576 -749.73962 -76.22047 0.00630 0.00000 0.00000 0.00000 + C 2.32163 2.39605 -0.00216 -0.05190 0.02555 -0.02070 -504.05235 -259.00750 -932.13421 0.01413 0.00000 0.00000 0.00000 + C 0.12942 3.67467 0.04096 0.05394 -0.01416 -0.02448 -275.96239 871.54429 292.86713 -0.00878 0.00000 0.00000 0.00000 + C 1.62622 3.64025 -0.04833 -0.04958 0.01361 0.03110 -490.51574 -1608.58465 678.37254 -0.01435 0.00000 0.00000 0.00000 + C 0.53289 2.50571 10.15197 0.01283 -0.00431 0.04795 1119.26638 252.06575 1317.35072 -0.00905 0.00000 0.00000 0.00000 + C 3.40064 2.48683 9.88690 -0.03679 0.00202 -0.01767 -782.57297 -90.70674 -817.38943 0.02925 0.00000 0.00000 0.00000 + C 1.27678 3.72385 10.24534 -0.03691 0.01957 -0.01977 1451.09822 98.90444 583.18352 0.00868 0.00000 0.00000 0.00000 + C 2.65237 3.68648 9.95143 0.02890 0.03743 0.00610 2024.21208 -1124.41139 -755.77730 -0.00321 0.00000 0.00000 0.00000 + C 3.73068 -0.03721 -0.12301 -0.01816 -0.00517 0.01258 596.59676 398.10028 313.60511 0.00735 0.00000 0.00000 0.00000 + C 6.58609 -0.03800 -0.26214 -0.06385 0.01121 0.03186 -370.68858 -456.45004 -1169.45489 -0.00449 0.00000 0.00000 0.00000 + C 4.40687 1.17171 -0.20918 0.00927 0.04836 0.00923 -1459.48278 -17.12607 326.61950 -0.00609 0.00000 0.00000 0.00000 + C 5.83690 1.23031 -0.19132 -0.00417 -0.05702 -0.01900 440.33863 377.06433 -120.95487 -0.00104 0.00000 0.00000 0.00000 + C 4.82926 0.03043 10.04193 -0.01838 0.02867 -0.03781 1001.67699 -391.04644 -101.12186 0.00222 0.00000 0.00000 0.00000 + C 7.60711 0.01778 10.34078 0.01480 0.00163 0.01109 -911.82420 -165.28416 400.17941 -0.01883 0.00000 0.00000 0.00000 + C 5.56095 1.28241 10.01686 -0.08343 0.00321 -0.00310 304.58625 226.48247 421.74237 -0.01263 0.00000 0.00000 0.00000 + C 6.89882 1.26674 10.23827 0.04580 -0.01911 0.01027 328.84925 -284.67370 243.99853 0.03873 0.00000 0.00000 0.00000 + C 3.67228 2.45294 -0.15123 0.07440 -0.03967 0.01262 -208.02885 1348.23242 204.86606 0.00193 0.00000 0.00000 0.00000 + C 6.53977 2.40869 -0.18602 0.04371 0.02574 0.01168 -368.87404 459.83475 134.93392 0.00279 0.00000 0.00000 0.00000 + C 4.44989 3.65478 -0.10059 -0.02579 -0.00158 -0.01200 -1595.30701 -1234.89037 -1148.47668 -0.00573 0.00000 0.00000 0.00000 + C 5.86051 3.64150 -0.14610 0.00114 0.01329 -0.01405 421.61028 1602.11221 -352.71392 0.00118 0.00000 0.00000 0.00000 + C 4.76633 2.53222 9.84175 0.06286 -0.04098 0.02253 -64.11950 742.93646 17.57153 -0.00557 0.00000 0.00000 0.00000 + C 7.62157 2.46536 10.38944 0.01329 0.02070 -0.02992 208.39057 -831.37095 141.33148 -0.00362 0.00000 0.00000 0.00000 + C 5.47710 3.72649 10.00715 0.03088 -0.00923 0.02844 619.17135 862.82370 -294.19390 0.02153 0.00000 0.00000 0.00000 + C 6.87263 3.68009 10.36316 0.02788 0.02444 -0.02615 546.27812 647.07008 680.51415 -0.01308 0.00000 0.00000 0.00000 +32 +time= 116.000 (fs) Energy= -186.49475 (Hartree) Temperature= 638.374 (Given Temp.= 983.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59708 -0.04314 -0.05458 0.06733 0.03582 -0.02189 -586.37015 -306.06529 555.12823 0.00671 0.00000 0.00000 0.00000 + C 2.28561 -0.03627 0.02619 0.02029 -0.02025 -0.02712 -16.35693 -650.34778 297.04671 -0.00721 0.00000 0.00000 0.00000 + C 0.18500 1.22854 -0.16855 -0.02691 -0.04716 0.02658 -451.16619 407.46031 -602.66455 -0.00621 0.00000 0.00000 0.00000 + C 1.56774 1.17890 -0.05503 0.02741 0.00233 0.00573 221.46013 -569.16531 396.04709 0.00672 0.00000 0.00000 0.00000 + C 0.55269 0.08980 10.38749 0.01174 -0.03932 -0.02358 207.04582 402.61705 494.57386 -0.02557 0.00000 0.00000 0.00000 + C 3.39908 0.01078 9.83247 0.00406 0.00301 0.02334 -1044.44811 -356.93011 -422.38820 -0.02026 0.00000 0.00000 0.00000 + C 1.32913 1.29484 10.19315 -0.05463 -0.01178 -0.01795 275.05920 377.21083 -366.08926 0.00741 0.00000 0.00000 0.00000 + C 2.70224 1.26254 9.84904 -0.00443 -0.02315 0.02754 -30.80561 -300.53129 -367.67797 -0.00057 0.00000 0.00000 0.00000 + C -0.50157 2.42543 -0.10708 -0.05288 0.02077 -0.00314 -617.13158 -688.37458 -88.18348 0.00762 0.00000 0.00000 0.00000 + C 2.31478 2.39463 -0.01180 -0.04420 0.02084 -0.01701 -685.12733 -142.04010 -964.25097 0.01519 0.00000 0.00000 0.00000 + C 0.12898 3.68234 0.04275 0.04824 -0.03001 -0.02391 -43.91980 766.80075 178.32361 -0.00944 0.00000 0.00000 0.00000 + C 1.61959 3.62559 -0.04067 -0.04702 0.02974 0.02800 -662.96803 -1465.63725 766.18934 -0.01196 0.00000 0.00000 0.00000 + C 0.54399 2.50791 10.16635 0.00674 -0.00305 0.04434 1109.45710 220.92972 1437.87354 -0.00593 0.00000 0.00000 0.00000 + C 3.39177 2.48606 9.87846 -0.01237 -0.00586 -0.01756 -887.60238 -77.62225 -843.64524 0.03078 0.00000 0.00000 0.00000 + C 1.28901 3.72557 10.25005 -0.03811 0.02014 -0.01999 1223.06580 172.16091 471.66529 0.00359 0.00000 0.00000 0.00000 + C 2.67267 3.67736 9.94454 0.00310 0.04973 0.00944 2029.38915 -912.22659 -689.81583 0.00354 0.00000 0.00000 0.00000 + C 3.73559 -0.03365 -0.11954 -0.03203 -0.01434 0.01183 490.85237 355.47426 346.95474 0.01004 0.00000 0.00000 0.00000 + C 6.58002 -0.04186 -0.27191 -0.05697 0.02207 0.03385 -607.10081 -386.34964 -977.22920 0.00067 0.00000 0.00000 0.00000 + C 4.39345 1.17349 -0.20572 0.02894 0.05326 0.00830 -1342.17122 178.29139 345.79131 -0.00924 0.00000 0.00000 0.00000 + C 5.84089 1.23158 -0.19323 -0.01715 -0.05424 -0.01932 399.40737 127.09057 -190.74438 -0.00544 0.00000 0.00000 0.00000 + C 4.83798 0.02789 10.03945 -0.03226 0.03800 -0.03878 872.80737 -254.32728 -247.64345 0.00221 0.00000 0.00000 0.00000 + C 7.59909 0.01628 10.34501 0.02873 0.00326 0.01194 -802.31125 -149.67367 422.78751 -0.01475 0.00000 0.00000 0.00000 + C 5.56047 1.28468 10.02073 -0.07936 0.00404 -0.00335 -47.61332 226.98539 386.12200 -0.01333 0.00000 0.00000 0.00000 + C 6.90377 1.26328 10.24099 0.03687 -0.01534 0.00899 494.96082 -345.90351 271.88338 0.04084 0.00000 0.00000 0.00000 + C 3.67331 2.46409 -0.14879 0.05818 -0.05676 0.01052 102.56344 1114.77409 244.34184 0.00552 0.00000 0.00000 0.00000 + C 6.53804 2.41408 -0.18428 0.04277 0.02462 0.01077 -172.88386 538.11926 174.48787 0.00409 0.00000 0.00000 0.00000 + C 4.43378 3.64304 -0.11193 -0.00007 0.02092 -0.00912 -1611.52768 -1173.50785 -1133.74535 -0.00583 0.00000 0.00000 0.00000 + C 5.86454 3.65718 -0.14999 -0.01599 -0.00761 -0.01423 403.05891 1567.67231 -389.87338 -0.00123 0.00000 0.00000 0.00000 + C 4.76825 2.53760 9.84282 0.05791 -0.04381 0.02201 192.17916 537.39382 107.18461 -0.01148 0.00000 0.00000 0.00000 + C 7.62408 2.45833 10.38958 0.01762 0.03077 -0.02728 250.38897 -702.52596 13.26122 -0.00837 0.00000 0.00000 0.00000 + C 5.48419 3.73427 10.00551 0.02957 -0.01896 0.02869 709.39522 778.39974 -163.70720 0.02509 0.00000 0.00000 0.00000 + C 6.87891 3.68719 10.36854 0.02471 0.01229 -0.02748 628.41343 709.84806 537.99632 -0.01319 0.00000 0.00000 0.00000 +32 +time= 117.000 (fs) Energy= -186.49315 (Hartree) Temperature= 566.214 (Given Temp.= 982.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59992 -0.04460 -0.05020 0.06472 0.03873 -0.02487 -284.87157 -145.96317 438.26040 0.00442 0.00000 0.00000 0.00000 + C 2.28627 -0.04326 0.02791 0.01850 -0.01935 -0.02564 66.24528 -698.26813 172.44682 -0.00930 0.00000 0.00000 0.00000 + C 0.17964 1.23051 -0.17320 -0.02078 -0.05326 0.02925 -536.22158 196.43882 -464.46843 -0.00680 0.00000 0.00000 0.00000 + C 1.57095 1.17360 -0.05105 0.01942 0.00277 0.00299 320.41480 -530.37255 398.64711 0.00466 0.00000 0.00000 0.00000 + C 0.55512 0.09203 10.39123 0.01199 -0.04101 -0.02452 243.64576 223.42601 374.02610 -0.03003 0.00000 0.00000 0.00000 + C 3.38933 0.00751 9.82941 0.02294 0.00433 0.02257 -974.09233 -326.36810 -306.56525 -0.02213 0.00000 0.00000 0.00000 + C 1.32953 1.29794 10.18896 -0.05342 -0.01590 -0.01483 40.82801 310.26262 -419.49887 0.01136 0.00000 0.00000 0.00000 + C 2.70177 1.25876 9.84667 -0.00808 -0.02189 0.02684 -47.01419 -378.21759 -237.77328 -0.00106 0.00000 0.00000 0.00000 + C -0.50955 2.41973 -0.10804 -0.04617 0.03307 -0.00227 -798.19316 -569.11735 -96.28503 0.00886 0.00000 0.00000 0.00000 + C 2.30650 2.39413 -0.02163 -0.03321 0.01542 -0.01336 -827.73212 -50.75938 -982.94880 0.01480 0.00000 0.00000 0.00000 + C 0.13051 3.68840 0.04347 0.04052 -0.04203 -0.02308 152.65579 606.31655 72.77897 -0.00943 0.00000 0.00000 0.00000 + C 1.61141 3.61289 -0.03227 -0.04264 0.04315 0.02441 -818.07343 -1270.09618 839.34250 -0.00871 0.00000 0.00000 0.00000 + C 0.55478 2.50989 10.18177 0.00074 -0.00159 0.03998 1079.28929 197.22151 1542.10187 -0.00276 0.00000 0.00000 0.00000 + C 3.38285 2.48509 9.86975 0.01190 -0.01414 -0.01703 -891.54014 -97.22323 -870.79623 0.03107 0.00000 0.00000 0.00000 + C 1.29908 3.72801 10.25372 -0.03729 0.01958 -0.02009 1006.38227 244.37089 366.74718 -0.00137 0.00000 0.00000 0.00000 + C 2.69204 3.67071 9.93837 -0.02207 0.05993 0.01264 1936.99221 -664.79011 -616.15543 0.01000 0.00000 0.00000 0.00000 + C 3.73895 -0.03086 -0.11577 -0.04285 -0.02147 0.01062 336.47915 279.36066 376.63351 0.01130 0.00000 0.00000 0.00000 + C 6.57197 -0.04464 -0.27981 -0.04488 0.03228 0.03548 -805.15929 -277.49119 -790.38349 0.00545 0.00000 0.00000 0.00000 + C 4.38189 1.17733 -0.20211 0.04484 0.05370 0.00733 -1156.21715 383.57520 361.31135 -0.01170 0.00000 0.00000 0.00000 + C 5.84399 1.23060 -0.19582 -0.02671 -0.04727 -0.01902 309.69451 -97.93270 -258.70942 -0.00939 0.00000 0.00000 0.00000 + C 4.84496 0.02700 10.03554 -0.04298 0.04378 -0.03884 697.78319 -88.11269 -391.03931 0.00232 0.00000 0.00000 0.00000 + C 7.59264 0.01499 10.34950 0.04144 0.00524 0.01240 -645.10102 -128.80912 448.98672 -0.01015 0.00000 0.00000 0.00000 + C 5.55682 1.28699 10.02425 -0.06953 0.00430 -0.00293 -364.75253 231.54353 352.65435 -0.01352 0.00000 0.00000 0.00000 + C 6.90995 1.25938 10.24393 0.02498 -0.01036 0.00724 617.88236 -389.78733 294.01574 0.04067 0.00000 0.00000 0.00000 + C 3.67663 2.47237 -0.14605 0.03747 -0.07201 0.00870 331.60862 828.54166 274.06234 0.00895 0.00000 0.00000 0.00000 + C 6.53813 2.42017 -0.18219 0.03876 0.02103 0.00952 8.35655 609.48034 208.82223 0.00432 0.00000 0.00000 0.00000 + C 4.41849 3.63276 -0.12305 0.02416 0.04326 -0.00632 -1528.47544 -1028.57565 -1111.87736 -0.00504 0.00000 0.00000 0.00000 + C 5.86772 3.67174 -0.15426 -0.03109 -0.02804 -0.01399 317.86245 1455.97699 -427.04954 -0.00238 0.00000 0.00000 0.00000 + C 4.77241 2.54093 9.84473 0.05018 -0.04478 0.02114 415.51227 333.18687 190.27844 -0.01643 0.00000 0.00000 0.00000 + C 7.62716 2.45291 10.38860 0.02112 0.03841 -0.02431 308.44940 -542.28152 -97.33092 -0.01226 0.00000 0.00000 0.00000 + C 5.49211 3.74089 10.00512 0.02729 -0.02638 0.02842 791.86767 661.81999 -39.69932 0.02686 0.00000 0.00000 0.00000 + C 6.88587 3.69442 10.37254 0.02071 0.00044 -0.02839 695.49438 722.64434 399.46503 -0.01257 0.00000 0.00000 0.00000 +32 +time= 118.000 (fs) Energy= -186.49198 (Hartree) Temperature= 503.429 (Given Temp.= 981.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.60002 -0.04443 -0.04703 0.05843 0.03907 -0.02753 -10.04981 17.34131 316.89016 0.00150 0.00000 0.00000 0.00000 + C 2.28765 -0.05068 0.02852 0.01567 -0.01689 -0.02359 137.74384 -742.91876 60.72811 -0.01064 0.00000 0.00000 0.00000 + C 0.17370 1.23023 -0.17644 -0.01443 -0.05574 0.03151 -594.40381 -27.89501 -324.17925 -0.00731 0.00000 0.00000 0.00000 + C 1.57478 1.16866 -0.04713 0.01074 0.00312 0.00024 383.43899 -493.79313 391.62947 0.00266 0.00000 0.00000 0.00000 + C 0.55793 0.09250 10.39380 0.01133 -0.04104 -0.02518 280.38075 47.25663 257.17222 -0.03331 0.00000 0.00000 0.00000 + C 3.38099 0.00458 9.82740 0.03884 0.00628 0.02131 -834.87434 -293.25268 -200.82013 -0.02231 0.00000 0.00000 0.00000 + C 1.32777 1.30026 10.18436 -0.04996 -0.01969 -0.01173 -176.72417 231.24813 -459.24996 0.01431 0.00000 0.00000 0.00000 + C 2.70100 1.25427 9.84548 -0.01198 -0.01903 0.02593 -77.38636 -448.43318 -118.09106 -0.00153 0.00000 0.00000 0.00000 + C -0.51901 2.41565 -0.10905 -0.03716 0.04114 -0.00148 -946.29457 -408.40958 -100.82346 0.00989 0.00000 0.00000 0.00000 + C 2.29728 2.39426 -0.03153 -0.02072 0.00970 -0.00967 -922.10461 13.90003 -989.77351 0.01343 0.00000 0.00000 0.00000 + C 0.13360 3.69248 0.04324 0.03082 -0.04976 -0.02205 308.87446 407.66829 -23.86008 -0.00880 0.00000 0.00000 0.00000 + C 1.60190 3.60254 -0.02330 -0.03631 0.05322 0.02042 -950.98535 -1035.14381 897.63618 -0.00498 0.00000 0.00000 0.00000 + C 0.56509 2.51170 10.19807 -0.00505 -0.00009 0.03507 1030.57730 181.35197 1629.58012 0.00021 0.00000 0.00000 0.00000 + C 3.37484 2.48359 9.86077 0.03330 -0.02133 -0.01593 -800.82630 -149.63584 -897.80586 0.03001 0.00000 0.00000 0.00000 + C 1.30715 3.73113 10.25640 -0.03516 0.01814 -0.01995 807.70280 311.70184 268.08782 -0.00578 0.00000 0.00000 0.00000 + C 2.70959 3.66680 9.93302 -0.04445 0.06645 0.01537 1755.16176 -391.10925 -535.65499 0.01570 0.00000 0.00000 0.00000 + C 3.74043 -0.02906 -0.11176 -0.04981 -0.02555 0.00889 147.45322 179.34486 401.45795 0.01126 0.00000 0.00000 0.00000 + C 6.56249 -0.04597 -0.28591 -0.02940 0.04092 0.03673 -947.70884 -133.91003 -609.36226 0.00963 0.00000 0.00000 0.00000 + C 4.37269 1.18315 -0.19837 0.05634 0.04922 0.00641 -919.89148 581.93645 373.57329 -0.01352 0.00000 0.00000 0.00000 + C 5.84586 1.22776 -0.19905 -0.03298 -0.03687 -0.01806 187.06834 -283.98346 -323.09326 -0.01272 0.00000 0.00000 0.00000 + C 4.84987 0.02793 10.03025 -0.05011 0.04528 -0.03805 490.93012 92.80092 -529.06269 0.00229 0.00000 0.00000 0.00000 + C 7.58817 0.01398 10.35427 0.05241 0.00740 0.01249 -446.96807 -101.49384 477.51760 -0.00538 0.00000 0.00000 0.00000 + C 5.55054 1.28937 10.02749 -0.05554 0.00386 -0.00208 -627.87210 237.82012 323.92023 -0.01290 0.00000 0.00000 0.00000 + C 6.91684 1.25525 10.24702 0.01196 -0.00436 0.00539 689.11627 -412.92400 309.14281 0.03841 0.00000 0.00000 0.00000 + C 3.68129 2.47736 -0.14309 0.01544 -0.08359 0.00712 466.95289 498.26469 296.05198 0.01200 0.00000 0.00000 0.00000 + C 6.53977 2.42682 -0.17982 0.03186 0.01547 0.00793 164.38158 665.17925 237.23218 0.00374 0.00000 0.00000 0.00000 + C 4.40491 3.62471 -0.13389 0.04490 0.06297 -0.00369 -1357.75785 -804.72796 -1084.12290 -0.00366 0.00000 0.00000 0.00000 + C 5.86949 3.68447 -0.15889 -0.04327 -0.04638 -0.01338 177.18023 1273.08596 -463.07123 -0.00250 0.00000 0.00000 0.00000 + C 4.77839 2.54229 9.84739 0.04093 -0.04386 0.01991 598.11940 136.53761 266.48936 -0.01995 0.00000 0.00000 0.00000 + C 7.63095 2.44930 10.38670 0.02355 0.04327 -0.02111 378.92423 -361.29192 -190.77707 -0.01530 0.00000 0.00000 0.00000 + C 5.50075 3.74613 10.00588 0.02375 -0.03076 0.02767 864.06491 523.67428 76.87089 0.02664 0.00000 0.00000 0.00000 + C 6.89333 3.70132 10.37519 0.01620 -0.01055 -0.02883 745.77658 689.81009 265.76735 -0.01112 0.00000 0.00000 0.00000 +32 +time= 119.000 (fs) Energy= -186.49277 (Hartree) Temperature= 458.288 (Given Temp.= 980.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59776 -0.04268 -0.04511 0.04964 0.03676 -0.02967 226.70738 174.61294 191.74434 -0.00153 0.00000 0.00000 0.00000 + C 2.28960 -0.05847 0.02815 0.01178 -0.01303 -0.02110 195.11286 -778.88503 -37.32697 -0.01121 0.00000 0.00000 0.00000 + C 0.16743 1.22771 -0.17826 -0.00846 -0.05437 0.03330 -626.91716 -252.10956 -182.62487 -0.00776 0.00000 0.00000 0.00000 + C 1.57888 1.16407 -0.04338 0.00207 0.00338 -0.00242 410.17527 -459.68027 375.53998 0.00084 0.00000 0.00000 0.00000 + C 0.56107 0.09130 10.39524 0.00985 -0.03956 -0.02547 313.96527 -120.79867 144.13847 -0.03529 0.00000 0.00000 0.00000 + C 3.37457 0.00203 9.82634 0.05132 0.00886 0.01969 -641.46964 -255.07573 -105.88332 -0.02081 0.00000 0.00000 0.00000 + C 1.32405 1.30167 10.17950 -0.04464 -0.02294 -0.00865 -371.12129 141.54885 -486.70945 0.01623 0.00000 0.00000 0.00000 + C 2.69978 1.24921 9.84540 -0.01549 -0.01478 0.02476 -122.47113 -505.89398 -8.08204 -0.00187 0.00000 0.00000 0.00000 + C -0.52957 2.41341 -0.11007 -0.02590 0.04480 -0.00079 -1055.41360 -224.24105 -102.43906 0.01057 0.00000 0.00000 0.00000 + C 2.28763 2.39479 -0.04139 -0.00832 0.00411 -0.00581 -965.75729 52.51731 -985.79102 0.01151 0.00000 0.00000 0.00000 + C 0.13780 3.69436 0.04211 0.01932 -0.05319 -0.02085 420.06824 188.66608 -112.03549 -0.00771 0.00000 0.00000 0.00000 + C 1.59133 3.59479 -0.01389 -0.02782 0.05943 0.01614 -1056.47178 -774.84901 941.13063 -0.00112 0.00000 0.00000 0.00000 + C 0.57474 2.51343 10.21507 -0.01035 0.00129 0.02975 965.25098 173.09238 1700.45043 0.00276 0.00000 0.00000 0.00000 + C 3.36853 2.48130 9.85154 0.04984 -0.02586 -0.01420 -631.28197 -229.38445 -923.15320 0.02748 0.00000 0.00000 0.00000 + C 1.31346 3.73484 10.25816 -0.03219 0.01590 -0.01949 630.33334 371.49715 175.72486 -0.00926 0.00000 0.00000 0.00000 + C 2.72458 3.66574 9.92852 -0.06233 0.06784 0.01750 1498.93969 -105.32772 -450.17287 0.02015 0.00000 0.00000 0.00000 + C 3.73982 -0.02838 -0.10756 -0.05263 -0.02624 0.00667 -60.45366 68.18168 419.93980 0.01028 0.00000 0.00000 0.00000 + C 6.55224 -0.04560 -0.29025 -0.01272 0.04677 0.03753 -1025.38988 37.42968 -434.27929 0.01295 0.00000 0.00000 0.00000 + C 4.36617 1.19070 -0.19454 0.06330 0.03984 0.00555 -651.98424 755.65752 383.22632 -0.01460 0.00000 0.00000 0.00000 + C 5.84631 1.22355 -0.20287 -0.03636 -0.02406 -0.01653 45.50149 -420.75330 -382.07705 -0.01526 0.00000 0.00000 0.00000 + C 4.85254 0.03065 10.02365 -0.05355 0.04237 -0.03641 266.86090 271.90981 -659.94937 0.00195 0.00000 0.00000 0.00000 + C 7.58601 0.01330 10.35935 0.06108 0.00948 0.01224 -215.56322 -67.15918 507.23385 -0.00081 0.00000 0.00000 0.00000 + C 5.54229 1.29180 10.03051 -0.03901 0.00264 -0.00103 -825.18883 243.08017 301.38384 -0.01125 0.00000 0.00000 0.00000 + C 6.92392 1.25112 10.25019 -0.00053 0.00233 0.00365 707.46476 -412.59301 317.48609 0.03438 0.00000 0.00000 0.00000 + C 3.68639 2.47874 -0.13997 -0.00483 -0.08913 0.00565 509.07070 138.47118 311.94810 0.01442 0.00000 0.00000 0.00000 + C 6.54263 2.43381 -0.17723 0.02248 0.00864 0.00599 286.08059 698.79863 258.95727 0.00276 0.00000 0.00000 0.00000 + C 4.39374 3.61956 -0.14441 0.06042 0.07728 -0.00125 -1117.06002 -515.00830 -1051.87295 -0.00216 0.00000 0.00000 0.00000 + C 5.86944 3.69477 -0.16387 -0.05176 -0.06092 -0.01260 -5.53915 1030.07052 -497.04667 -0.00198 0.00000 0.00000 0.00000 + C 4.78576 2.54182 9.85074 0.03100 -0.04099 0.01831 737.60313 -46.79779 335.39242 -0.02171 0.00000 0.00000 0.00000 + C 7.63553 2.44759 10.38402 0.02463 0.04527 -0.01781 457.66025 -170.54555 -267.86182 -0.01751 0.00000 0.00000 0.00000 + C 5.50997 3.74989 10.00774 0.01878 -0.03187 0.02641 922.49092 376.48139 185.41197 0.02445 0.00000 0.00000 0.00000 + C 6.90112 3.70749 10.37657 0.01160 -0.02001 -0.02882 778.79711 617.08730 137.59708 -0.00889 0.00000 0.00000 0.00000 +32 +time= 120.000 (fs) Energy= -186.49655 (Hartree) Temperature= 437.502 (Given Temp.= 979.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59357 -0.03951 -0.04447 0.03926 0.03196 -0.03104 419.14591 316.88430 63.99528 -0.00413 0.00000 0.00000 0.00000 + C 2.29195 -0.06649 0.02693 0.00681 -0.00805 -0.01826 235.28594 -801.51016 -121.47088 -0.01106 0.00000 0.00000 0.00000 + C 0.16106 1.22308 -0.17867 -0.00304 -0.04917 0.03451 -636.94772 -462.77328 -40.57103 -0.00806 0.00000 0.00000 0.00000 + C 1.58291 1.15978 -0.03987 -0.00608 0.00349 -0.00491 402.64415 -428.17577 351.13979 -0.00077 0.00000 0.00000 0.00000 + C 0.56448 0.08853 10.39559 0.00760 -0.03664 -0.02545 341.69553 -276.52936 35.25356 -0.03589 0.00000 0.00000 0.00000 + C 3.37049 -0.00006 9.82612 0.06008 0.01196 0.01780 -408.57266 -209.26347 -21.97124 -0.01778 0.00000 0.00000 0.00000 + C 1.31868 1.30210 10.17447 -0.03782 -0.02536 -0.00564 -537.76587 43.05041 -502.94071 0.01718 0.00000 0.00000 0.00000 + C 2.69797 1.24375 9.84633 -0.01811 -0.00942 0.02333 -180.53704 -546.20778 92.60138 -0.00203 0.00000 0.00000 0.00000 + C -0.54076 2.41307 -0.11109 -0.01275 0.04434 -0.00020 -1119.51900 -33.92739 -101.71284 0.01076 0.00000 0.00000 0.00000 + C 2.27800 2.39546 -0.05110 0.00285 -0.00099 -0.00184 -962.08347 67.15861 -971.15165 0.00931 0.00000 0.00000 0.00000 + C 0.14262 3.69402 0.04019 0.00642 -0.05264 -0.01953 482.09148 -34.32092 -192.26337 -0.00639 0.00000 0.00000 0.00000 + C 1.58005 3.58975 -0.00419 -0.01720 0.06161 0.01161 -1128.31769 -503.85878 970.06737 0.00259 0.00000 0.00000 0.00000 + C 0.58360 2.51515 10.23262 -0.01495 0.00236 0.02418 885.84986 171.61686 1755.10219 0.00469 0.00000 0.00000 0.00000 + C 3.36448 2.47804 9.84209 0.06031 -0.02651 -0.01176 -404.75371 -325.32790 -944.96702 0.02349 0.00000 0.00000 0.00000 + C 1.31821 3.73906 10.25906 -0.02866 0.01289 -0.01876 475.35265 421.55494 89.84569 -0.01155 0.00000 0.00000 0.00000 + C 2.73646 3.66748 9.92490 -0.07462 0.06320 0.01881 1188.10500 173.78220 -361.80994 0.02301 0.00000 0.00000 0.00000 + C 3.73711 -0.02879 -0.10325 -0.05121 -0.02378 0.00402 -271.52244 -40.84088 430.68743 0.00878 0.00000 0.00000 0.00000 + C 6.54186 -0.04334 -0.29290 0.00315 0.04867 0.03796 -1037.24921 225.60324 -265.30968 0.01514 0.00000 0.00000 0.00000 + C 4.36247 1.19958 -0.19063 0.06591 0.02626 0.00478 -370.10385 887.86920 390.83116 -0.01480 0.00000 0.00000 0.00000 + C 5.84528 1.21853 -0.20721 -0.03721 -0.01000 -0.01445 -103.72270 -501.99784 -434.32695 -0.01683 0.00000 0.00000 0.00000 + C 4.85293 0.03498 10.01583 -0.05330 0.03545 -0.03397 39.39176 433.15079 -782.01095 0.00121 0.00000 0.00000 0.00000 + C 7.58642 0.01304 10.36472 0.06694 0.01124 0.01159 40.42052 -26.14358 537.16223 0.00321 0.00000 0.00000 0.00000 + C 5.53278 1.29425 10.03336 -0.02139 0.00047 0.00007 -951.39961 244.34377 285.51028 -0.00852 0.00000 0.00000 0.00000 + C 6.93070 1.24725 10.25339 -0.01116 0.00924 0.00216 677.87467 -387.13813 319.95487 0.02895 0.00000 0.00000 0.00000 + C 3.69108 2.47646 -0.13674 -0.02102 -0.08662 0.00419 469.72748 -228.25723 322.75039 0.01597 0.00000 0.00000 0.00000 + C 6.54629 2.44088 -0.17450 0.01115 0.00132 0.00373 366.10042 706.74363 273.17921 0.00175 0.00000 0.00000 0.00000 + C 4.38545 3.61774 -0.15457 0.06942 0.08382 0.00114 -828.82719 -181.70315 -1016.18033 -0.00105 0.00000 0.00000 0.00000 + C 5.86728 3.70220 -0.16915 -0.05618 -0.07012 -0.01172 -215.22172 743.11738 -528.89348 -0.00121 0.00000 0.00000 0.00000 + C 4.79411 2.53971 9.85471 0.02096 -0.03615 0.01637 834.65920 -211.19097 396.58057 -0.02161 0.00000 0.00000 0.00000 + C 7.64093 2.44779 10.38072 0.02425 0.04460 -0.01446 539.75338 19.59422 -329.70387 -0.01891 0.00000 0.00000 0.00000 + C 5.51960 3.75222 10.01059 0.01245 -0.03004 0.02463 962.83003 232.68187 285.25354 0.02055 0.00000 0.00000 0.00000 + C 6.90907 3.71261 10.37672 0.00738 -0.02734 -0.02839 795.61591 512.01516 15.36901 -0.00598 0.00000 0.00000 0.00000 +32 +time= 121.000 (fs) Energy= -186.50336 (Hartree) Temperature= 442.690 (Given Temp.= 978.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.58792 -0.03515 -0.04512 0.02789 0.02476 -0.03156 564.54089 436.08752 -64.39453 -0.00588 0.00000 0.00000 0.00000 + C 2.29450 -0.07456 0.02502 0.00077 -0.00219 -0.01519 254.97057 -807.14489 -191.63973 -0.01021 0.00000 0.00000 0.00000 + C 0.15478 1.21661 -0.17766 0.00191 -0.04045 0.03504 -627.82183 -646.98606 101.01176 -0.00803 0.00000 0.00000 0.00000 + C 1.58655 1.15579 -0.03667 -0.01328 0.00354 -0.00717 364.27159 -399.53449 319.25232 -0.00221 0.00000 0.00000 0.00000 + C 0.56809 0.08437 10.39490 0.00476 -0.03231 -0.02504 360.99762 -416.11482 -69.43043 -0.03505 0.00000 0.00000 0.00000 + C 3.36898 -0.00160 9.82663 0.06488 0.01528 0.01572 -150.58200 -153.58560 51.03944 -0.01342 0.00000 0.00000 0.00000 + C 1.31194 1.30149 10.16938 -0.02994 -0.02670 -0.00270 -673.34915 -61.49471 -508.94320 0.01724 0.00000 0.00000 0.00000 + C 2.69549 1.23809 9.84817 -0.01936 -0.00328 0.02156 -248.09542 -566.02174 184.22879 -0.00200 0.00000 0.00000 0.00000 + C -0.55210 2.41454 -0.11208 0.00164 0.04037 0.00035 -1133.54222 147.46004 -99.13176 0.01034 0.00000 0.00000 0.00000 + C 2.26882 2.39607 -0.06056 0.01209 -0.00534 0.00226 -918.01550 60.86529 -945.87212 0.00698 0.00000 0.00000 0.00000 + C 0.14753 3.69155 0.03754 -0.00739 -0.04859 -0.01808 491.84118 -247.13060 -265.22618 -0.00497 0.00000 0.00000 0.00000 + C 1.56845 3.58739 0.00566 -0.00474 0.05978 0.00691 -1160.11176 -236.40151 984.42218 0.00591 0.00000 0.00000 0.00000 + C 0.59155 2.51690 10.25056 -0.01868 0.00292 0.01831 795.10700 175.42064 1793.98160 0.00583 0.00000 0.00000 0.00000 + C 3.36302 2.47382 9.83248 0.06447 -0.02297 -0.00854 -145.95578 -422.07684 -960.88688 0.01815 0.00000 0.00000 0.00000 + C 1.32164 3.74365 10.25916 -0.02473 0.00912 -0.01776 342.74114 459.68081 10.49290 -0.01250 0.00000 0.00000 0.00000 + C 2.74491 3.67173 9.92217 -0.08102 0.05285 0.01920 844.62276 424.77916 -273.19372 0.02411 0.00000 0.00000 0.00000 + C 3.73240 -0.03015 -0.09893 -0.04598 -0.01891 0.00108 -470.53897 -136.13033 432.40212 0.00711 0.00000 0.00000 0.00000 + C 6.53197 -0.03919 -0.29392 0.01662 0.04575 0.03793 -989.40064 415.81781 -102.12719 0.01592 0.00000 0.00000 0.00000 + C 4.36157 1.20923 -0.18666 0.06453 0.00961 0.00405 -89.73723 964.56868 396.97476 -0.01399 0.00000 0.00000 0.00000 + C 5.84276 1.21327 -0.21200 -0.03578 0.00421 -0.01190 -251.50420 -525.68599 -478.44830 -0.01732 0.00000 0.00000 0.00000 + C 4.85115 0.04061 10.00690 -0.04968 0.02540 -0.03078 -178.59935 562.59389 -893.70678 0.00008 0.00000 0.00000 0.00000 + C 7.58953 0.01325 10.37038 0.06953 0.01241 0.01054 311.10370 20.41897 566.03941 0.00639 0.00000 0.00000 0.00000 + C 5.52272 1.29663 10.03612 -0.00373 -0.00270 0.00114 -1006.20710 237.97251 276.07916 -0.00480 0.00000 0.00000 0.00000 + C 6.93679 1.24389 10.25657 -0.01904 0.01577 0.00111 609.57908 -336.50877 317.86784 0.02250 0.00000 0.00000 0.00000 + C 3.69477 2.47073 -0.13345 -0.03193 -0.07525 0.00258 368.39866 -572.64413 328.80327 0.01646 0.00000 0.00000 0.00000 + C 6.55028 2.44776 -0.17171 -0.00149 -0.00583 0.00119 399.02462 688.21426 279.04619 0.00101 0.00000 0.00000 0.00000 + C 4.38027 3.61939 -0.16434 0.07154 0.08146 0.00355 -518.65357 165.12289 -977.26955 -0.00062 0.00000 0.00000 0.00000 + C 5.86292 3.70653 -0.17474 -0.05614 -0.07292 -0.01092 -436.31930 432.95828 -558.72277 -0.00049 0.00000 0.00000 0.00000 + C 4.80303 2.53620 9.85921 0.01117 -0.02936 0.01424 891.62707 -350.99095 449.64782 -0.01973 0.00000 0.00000 0.00000 + C 7.64713 2.44979 10.37695 0.02243 0.04147 -0.01112 620.06350 200.20804 -377.37670 -0.01951 0.00000 0.00000 0.00000 + C 5.52941 3.75325 10.01435 0.00502 -0.02592 0.02235 980.85576 102.72622 375.67163 0.01528 0.00000 0.00000 0.00000 + C 6.91706 3.71644 10.37572 0.00392 -0.03200 -0.02750 798.68887 383.55640 -100.59134 -0.00258 0.00000 0.00000 0.00000 +32 +time= 122.000 (fs) Energy= -186.51202 (Hartree) Temperature= 468.364 (Given Temp.= 977.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.58130 -0.02991 -0.04703 0.01587 0.01541 -0.03115 661.87422 524.37792 -191.24568 -0.00657 0.00000 0.00000 0.00000 + C 2.29701 -0.08249 0.02253 -0.00616 0.00427 -0.01196 250.70504 -792.79218 -248.12825 -0.00875 0.00000 0.00000 0.00000 + C 0.14876 1.20868 -0.17525 0.00667 -0.02867 0.03484 -601.96971 -793.13088 240.77112 -0.00753 0.00000 0.00000 0.00000 + C 1.58955 1.15205 -0.03387 -0.01920 0.00359 -0.00910 299.62497 -373.57129 280.71997 -0.00352 0.00000 0.00000 0.00000 + C 0.57179 0.07901 10.39320 0.00146 -0.02671 -0.02430 369.95672 -535.78204 -169.57343 -0.03277 0.00000 0.00000 0.00000 + C 3.37016 -0.00247 9.82777 0.06545 0.01841 0.01361 118.09456 -86.87518 113.53201 -0.00806 0.00000 0.00000 0.00000 + C 1.30418 1.29980 10.16432 -0.02151 -0.02673 0.00023 -775.95557 -168.50465 -505.38254 0.01654 0.00000 0.00000 0.00000 + C 2.69229 1.23246 9.85084 -0.01896 0.00320 0.01945 -319.85086 -563.05423 266.67518 -0.00185 0.00000 0.00000 0.00000 + C -0.56304 2.41762 -0.11303 0.01616 0.03366 0.00080 -1094.17253 307.68978 -94.96398 0.00923 0.00000 0.00000 0.00000 + C 2.26040 2.39644 -0.06965 0.01912 -0.00867 0.00643 -842.29515 37.34793 -909.48179 0.00456 0.00000 0.00000 0.00000 + C 0.15201 3.68717 0.03423 -0.02118 -0.04168 -0.01660 447.49480 -437.98795 -331.36536 -0.00356 0.00000 0.00000 0.00000 + C 1.55699 3.58753 0.01550 0.00893 0.05430 0.00210 -1145.98546 14.03315 984.05304 0.00866 0.00000 0.00000 0.00000 + C 0.59851 2.51872 10.26873 -0.02136 0.00276 0.01214 695.99110 182.25711 1816.72258 0.00609 0.00000 0.00000 0.00000 + C 3.36423 2.46879 9.82280 0.06282 -0.01585 -0.00463 120.94980 -503.47995 -968.04336 0.01177 0.00000 0.00000 0.00000 + C 1.32396 3.74849 10.25854 -0.02052 0.00445 -0.01655 232.05104 483.55945 -62.27514 -0.01215 0.00000 0.00000 0.00000 + C 2.74981 3.67801 9.92029 -0.08185 0.03816 0.01864 490.06725 627.88127 -187.18722 0.02349 0.00000 0.00000 0.00000 + C 3.72596 -0.03224 -0.09469 -0.03736 -0.01249 -0.00198 -644.33219 -209.24016 424.21186 0.00548 0.00000 0.00000 0.00000 + C 6.52304 -0.03328 -0.29337 0.02685 0.03801 0.03744 -893.13307 590.24069 55.26328 0.01509 0.00000 0.00000 0.00000 + C 4.36333 1.21899 -0.18264 0.05961 -0.00855 0.00335 175.76288 975.90367 401.90771 -0.01215 0.00000 0.00000 0.00000 + C 5.83886 1.20834 -0.21713 -0.03220 0.01756 -0.00902 -390.06665 -493.36473 -513.24153 -0.01668 0.00000 0.00000 0.00000 + C 4.84739 0.04711 9.99696 -0.04302 0.01343 -0.02676 -375.93188 649.87177 -993.43962 -0.00128 0.00000 0.00000 0.00000 + C 7.59538 0.01395 10.37630 0.06852 0.01288 0.00907 585.40204 70.41360 592.54459 0.00857 0.00000 0.00000 0.00000 + C 5.51279 1.29883 10.03885 0.01314 -0.00678 0.00207 -992.41484 220.11650 272.64300 -0.00038 0.00000 0.00000 0.00000 + C 6.94194 1.24126 10.25970 -0.02381 0.02134 0.00044 514.34855 -262.53117 313.09417 0.01540 0.00000 0.00000 0.00000 + C 3.69704 2.46211 -0.13016 -0.03775 -0.05609 0.00066 227.63293 -862.73869 329.70495 0.01586 0.00000 0.00000 0.00000 + C 6.55410 2.45421 -0.16895 -0.01461 -0.01230 -0.00149 381.41381 644.59387 275.75103 0.00064 0.00000 0.00000 0.00000 + C 4.37815 3.62432 -0.17369 0.06717 0.07082 0.00612 -212.18953 492.31290 -934.70756 -0.00083 0.00000 0.00000 0.00000 + C 5.85639 3.70776 -0.18061 -0.05169 -0.06914 -0.01014 -652.52898 123.30377 -587.20569 0.00007 0.00000 0.00000 0.00000 + C 4.81214 2.53160 9.86415 0.00189 -0.02090 0.01194 911.36248 -460.51644 494.60421 -0.01629 0.00000 0.00000 0.00000 + C 7.65406 2.45343 10.37283 0.01925 0.03629 -0.00786 693.52106 363.42084 -411.89241 -0.01924 0.00000 0.00000 0.00000 + C 5.53914 3.75319 10.01890 -0.00295 -0.02041 0.01952 972.98026 -5.84844 455.78086 0.00908 0.00000 0.00000 0.00000 + C 6.92497 3.71886 10.37362 0.00150 -0.03357 -0.02621 791.59289 242.09375 -209.84599 0.00108 0.00000 0.00000 0.00000 +32 +time= 123.000 (fs) Energy= -186.52061 (Hartree) Temperature= 503.138 (Given Temp.= 976.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.57420 -0.02416 -0.05017 0.00328 0.00427 -0.02983 710.67458 574.65848 -314.02246 -0.00620 0.00000 0.00000 0.00000 + C 2.29920 -0.09005 0.01962 -0.01365 0.01098 -0.00871 219.47535 -756.22125 -291.14295 -0.00681 0.00000 0.00000 0.00000 + C 0.14316 1.19977 -0.17148 0.01156 -0.01454 0.03385 -560.23327 -891.11305 377.12345 -0.00644 0.00000 0.00000 0.00000 + C 1.59169 1.14855 -0.03150 -0.02378 0.00372 -0.01073 213.93040 -349.90803 236.62351 -0.00477 0.00000 0.00000 0.00000 + C 0.57546 0.07269 10.39055 -0.00203 -0.01992 -0.02322 366.96746 -631.96343 -264.88371 -0.02910 0.00000 0.00000 0.00000 + C 3.37399 -0.00256 9.82943 0.06149 0.02087 0.01149 382.53661 -9.56549 166.25564 -0.00205 0.00000 0.00000 0.00000 + C 1.29573 1.29707 10.15940 -0.01288 -0.02529 0.00311 -845.12269 -273.61635 -492.38604 0.01518 0.00000 0.00000 0.00000 + C 2.68839 1.22710 9.85423 -0.01674 0.00970 0.01700 -389.61721 -536.39014 339.54699 -0.00167 0.00000 0.00000 0.00000 + C -0.57306 2.42200 -0.11393 0.02955 0.02500 0.00126 -1001.79978 437.77741 -89.54126 0.00746 0.00000 0.00000 0.00000 + C 2.25296 2.39645 -0.07827 0.02397 -0.01098 0.01062 -743.91119 1.02627 -861.40461 0.00204 0.00000 0.00000 0.00000 + C 0.15551 3.68119 0.03031 -0.03373 -0.03265 -0.01510 350.16678 -597.67993 -391.31214 -0.00218 0.00000 0.00000 0.00000 + C 1.54617 3.58988 0.02519 0.02274 0.04575 -0.00272 -1081.90681 235.47627 968.76237 0.01070 0.00000 0.00000 0.00000 + C 0.60443 2.52062 10.28695 -0.02288 0.00178 0.00565 591.92341 189.12337 1822.32881 0.00540 0.00000 0.00000 0.00000 + C 3.36798 2.46323 9.81317 0.05631 -0.00648 -0.00014 374.58499 -556.06168 -963.73561 0.00475 0.00000 0.00000 0.00000 + C 1.32538 3.75339 10.25725 -0.01620 -0.00101 -0.01510 142.58863 490.08117 -128.49973 -0.01064 0.00000 0.00000 0.00000 + C 2.75124 3.68569 9.91923 -0.07763 0.02127 0.01719 143.89201 768.61568 -106.67212 0.02135 0.00000 0.00000 0.00000 + C 3.71815 -0.03480 -0.09063 -0.02606 -0.00547 -0.00502 -781.44351 -255.21376 405.74723 0.00394 0.00000 0.00000 0.00000 + C 6.51542 -0.02597 -0.29130 0.03356 0.02635 0.03634 -761.93886 731.24679 206.71440 0.01260 0.00000 0.00000 0.00000 + C 4.36748 1.22816 -0.17859 0.05148 -0.02652 0.00268 414.98476 917.44628 405.76789 -0.00939 0.00000 0.00000 0.00000 + C 5.83374 1.20424 -0.22251 -0.02651 0.02912 -0.00592 -512.22124 -409.75060 -537.85873 -0.01490 0.00000 0.00000 0.00000 + C 4.84196 0.05400 9.98617 -0.03363 0.00084 -0.02200 -542.61958 689.03890 -1078.93600 -0.00262 0.00000 0.00000 0.00000 + C 7.60389 0.01516 10.38246 0.06380 0.01249 0.00721 851.14062 121.31104 615.17390 0.00970 0.00000 0.00000 0.00000 + C 5.50364 1.30070 10.04159 0.02852 -0.01163 0.00285 -914.82205 187.12875 274.39285 0.00434 0.00000 0.00000 0.00000 + C 6.94598 1.23957 10.26277 -0.02545 0.02542 0.00016 404.64908 -169.02960 307.20052 0.00797 0.00000 0.00000 0.00000 + C 3.69772 2.45140 -0.12691 -0.03939 -0.03175 -0.00155 67.88845 -1071.01423 324.28633 0.01426 0.00000 0.00000 0.00000 + C 6.55722 2.45999 -0.16632 -0.02717 -0.01777 -0.00427 312.49951 578.81709 262.86459 0.00057 0.00000 0.00000 0.00000 + C 4.37882 3.63201 -0.18256 0.05746 0.05398 0.00888 67.25707 769.69413 -887.29344 -0.00138 0.00000 0.00000 0.00000 + C 5.84792 3.70614 -0.18676 -0.04307 -0.05948 -0.00938 -847.94798 -162.09257 -614.60445 0.00052 0.00000 0.00000 0.00000 + C 4.82111 2.52625 9.86947 -0.00665 -0.01118 0.00960 897.07000 -534.76960 531.29645 -0.01164 0.00000 0.00000 0.00000 + C 7.66161 2.45845 10.36849 0.01490 0.02953 -0.00469 755.36327 502.90714 -434.20601 -0.01807 0.00000 0.00000 0.00000 + C 5.54852 3.75230 10.02415 -0.01099 -0.01444 0.01617 937.41245 -89.08430 524.38238 0.00237 0.00000 0.00000 0.00000 + C 6.93276 3.71985 10.37050 0.00009 -0.03197 -0.02449 778.57872 99.12524 -311.96806 0.00472 0.00000 0.00000 0.00000 +32 +time= 124.000 (fs) Energy= -186.52713 (Hartree) Temperature= 533.652 (Given Temp.= 975.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.56710 -0.01836 -0.05447 -0.00958 -0.00813 -0.02771 710.07132 580.83184 -430.10804 -0.00492 0.00000 0.00000 0.00000 + C 2.30080 -0.09701 0.01641 -0.02126 0.01768 -0.00553 159.24148 -696.39450 -321.23624 -0.00451 0.00000 0.00000 0.00000 + C 0.13814 1.19043 -0.16640 0.01676 0.00113 0.03208 -501.93111 -933.09897 508.11120 -0.00476 0.00000 0.00000 0.00000 + C 1.59281 1.14528 -0.02962 -0.02696 0.00403 -0.01197 112.33558 -327.80499 187.86933 -0.00596 0.00000 0.00000 0.00000 + C 0.57898 0.06568 10.38700 -0.00549 -0.01217 -0.02180 351.38593 -701.05960 -354.87893 -0.02414 0.00000 0.00000 0.00000 + C 3.38025 -0.00180 9.83153 0.05291 0.02214 0.00944 626.72109 76.04362 209.86203 0.00421 0.00000 0.00000 0.00000 + C 1.28692 1.29335 10.15470 -0.00444 -0.02236 0.00591 -881.26059 -371.76148 -470.10408 0.01327 0.00000 0.00000 0.00000 + C 2.68389 1.22224 9.85826 -0.01271 0.01585 0.01429 -450.50617 -486.11198 402.30191 -0.00154 0.00000 0.00000 0.00000 + C -0.58167 2.42731 -0.11476 0.04042 0.01508 0.00166 -861.13005 531.52150 -82.79300 0.00512 0.00000 0.00000 0.00000 + C 2.24665 2.39601 -0.08628 0.02675 -0.01221 0.01476 -631.18907 -43.95802 -801.12597 -0.00052 0.00000 0.00000 0.00000 + C 0.15756 3.67400 0.02586 -0.04380 -0.02215 -0.01362 205.17075 -719.60282 -445.56517 -0.00080 0.00000 0.00000 0.00000 + C 1.53649 3.59407 0.03457 0.03536 0.03490 -0.00746 -967.56669 418.14992 938.43329 0.01185 0.00000 0.00000 0.00000 + C 0.60929 2.52254 10.30505 -0.02318 0.00000 -0.00099 486.57125 192.68812 1809.45392 0.00377 0.00000 0.00000 0.00000 + C 3.37396 2.45751 9.80371 0.04599 0.00369 0.00473 597.70525 -571.66321 -945.50162 -0.00241 0.00000 0.00000 0.00000 + C 1.32612 3.75815 10.25537 -0.01199 -0.00723 -0.01346 73.40887 476.31590 -187.94962 -0.00822 0.00000 0.00000 0.00000 + C 2.74948 3.69410 9.91888 -0.06906 0.00443 0.01496 -176.77556 840.56897 -34.35653 0.01793 0.00000 0.00000 0.00000 + C 3.70942 -0.03752 -0.08686 -0.01290 0.00138 -0.00794 -872.77259 -272.59396 377.05553 0.00247 0.00000 0.00000 0.00000 + C 6.50932 -0.01772 -0.28779 0.03706 0.01228 0.03462 -609.58288 824.71846 351.27817 0.00863 0.00000 0.00000 0.00000 + C 4.37366 1.23607 -0.17450 0.04036 -0.04251 0.00204 617.52993 790.83373 408.61748 -0.00602 0.00000 0.00000 0.00000 + C 5.82763 1.20142 -0.22803 -0.01877 0.03812 -0.00274 -610.68835 -282.47990 -551.65719 -0.01210 0.00000 0.00000 0.00000 + C 4.83527 0.06079 9.97469 -0.02182 -0.01121 -0.01657 -669.66149 678.92586 -1147.92341 -0.00365 0.00000 0.00000 0.00000 + C 7.61485 0.01686 10.38878 0.05542 0.01138 0.00488 1095.53830 170.05701 632.41501 0.00982 0.00000 0.00000 0.00000 + C 5.49584 1.30206 10.04440 0.04183 -0.01689 0.00337 -780.10533 135.82177 280.49098 0.00893 0.00000 0.00000 0.00000 + C 6.94891 1.23896 10.26579 -0.02420 0.02770 0.00023 292.45769 -61.62771 301.65331 0.00049 0.00000 0.00000 0.00000 + C 3.69677 2.43960 -0.12380 -0.03788 -0.00584 -0.00398 -94.71993 -1179.91960 311.41369 0.01179 0.00000 0.00000 0.00000 + C 6.55917 2.46494 -0.16392 -0.03808 -0.02213 -0.00702 195.07846 494.69299 240.07052 0.00057 0.00000 0.00000 0.00000 + C 4.38183 3.64177 -0.19090 0.04370 0.03374 0.01168 301.12813 975.55681 -833.62063 -0.00187 0.00000 0.00000 0.00000 + C 5.83784 3.70212 -0.19317 -0.03096 -0.04535 -0.00848 -1007.63890 -402.39462 -641.06987 0.00103 0.00000 0.00000 0.00000 + C 4.82963 2.52055 9.87507 -0.01403 -0.00084 0.00730 852.16799 -570.01470 560.00156 -0.00617 0.00000 0.00000 0.00000 + C 7.66963 2.46459 10.36404 0.00965 0.02167 -0.00163 801.47031 613.91884 -445.00136 -0.01596 0.00000 0.00000 0.00000 + C 5.55725 3.75083 10.02995 -0.01850 -0.00876 0.01243 873.95827 -146.45271 580.10789 -0.00444 0.00000 0.00000 0.00000 + C 6.94040 3.71952 10.36644 -0.00043 -0.02734 -0.02243 763.58812 -33.70659 -406.24417 0.00810 0.00000 0.00000 0.00000 +32 +time= 125.000 (fs) Energy= -186.53025 (Hartree) Temperature= 549.176 (Given Temp.= 974.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.56050 -0.01297 -0.05984 -0.02230 -0.02103 -0.02496 659.76657 538.47536 -537.27384 -0.00304 0.00000 0.00000 0.00000 + C 2.30149 -0.10315 0.01302 -0.02829 0.02403 -0.00253 69.53097 -613.09618 -339.08204 -0.00196 0.00000 0.00000 0.00000 + C 0.13388 1.18129 -0.16008 0.02203 0.01729 0.02971 -425.43846 -914.01953 631.73529 -0.00265 0.00000 0.00000 0.00000 + C 1.59281 1.14221 -0.02826 -0.02886 0.00460 -0.01282 -0.04182 -306.22703 135.72875 -0.00707 0.00000 0.00000 0.00000 + C 0.58221 0.05828 10.38261 -0.00853 -0.00379 -0.02008 323.40539 -740.15007 -438.95943 -0.01808 0.00000 0.00000 0.00000 + C 3.38859 -0.00015 9.83398 0.03965 0.02181 0.00757 834.04744 165.67667 245.21457 0.01035 0.00000 0.00000 0.00000 + C 1.27806 1.28877 10.15031 0.00360 -0.01803 0.00862 -885.87063 -457.75300 -438.72073 0.01092 0.00000 0.00000 0.00000 + C 2.67893 1.21810 9.86280 -0.00703 0.02130 0.01131 -495.69993 -413.55936 454.57906 -0.00153 0.00000 0.00000 0.00000 + C -0.58849 2.43317 -0.11550 0.04748 0.00448 0.00200 -681.98496 585.15324 -74.84839 0.00241 0.00000 0.00000 0.00000 + C 2.24153 2.39508 -0.09356 0.02778 -0.01238 0.01870 -511.67563 -93.36505 -728.31808 -0.00300 0.00000 0.00000 0.00000 + C 0.15779 3.66600 0.02091 -0.05002 -0.01075 -0.01214 22.28319 -799.32559 -494.67591 0.00064 0.00000 0.00000 0.00000 + C 1.52842 3.59961 0.04350 0.04533 0.02261 -0.01207 -807.53908 554.85112 893.17509 0.01196 0.00000 0.00000 0.00000 + C 0.61313 2.52444 10.32282 -0.02228 -0.00253 -0.00762 383.92852 189.70975 1777.25257 0.00134 0.00000 0.00000 0.00000 + C 3.38173 2.45203 9.79459 0.03307 0.01336 0.00975 777.11082 -547.69766 -911.59694 -0.00923 0.00000 0.00000 0.00000 + C 1.32635 3.76255 10.25297 -0.00807 -0.01402 -0.01159 23.07036 439.28189 -240.38018 -0.00518 0.00000 0.00000 0.00000 + C 2.74490 3.70256 9.91916 -0.05685 -0.01040 0.01208 -457.36079 845.70703 27.40245 0.01356 0.00000 0.00000 0.00000 + C 3.70030 -0.04015 -0.08347 0.00107 0.00755 -0.01057 -912.22016 -262.73008 338.51739 0.00100 0.00000 0.00000 0.00000 + C 6.50484 -0.00910 -0.28291 0.03786 -0.00230 0.03211 -448.13348 862.33468 487.72805 0.00352 0.00000 0.00000 0.00000 + C 4.38139 1.24211 -0.17039 0.02640 -0.05493 0.00145 773.51273 604.18724 410.53774 -0.00235 0.00000 0.00000 0.00000 + C 5.82085 1.20020 -0.23357 -0.00907 0.04395 0.00041 -678.24808 -121.72394 -554.51223 -0.00846 0.00000 0.00000 0.00000 + C 4.82778 0.06701 9.96271 -0.00786 -0.02182 -0.01059 -748.82741 622.43468 -1198.25511 -0.00410 0.00000 0.00000 0.00000 + C 7.62791 0.01901 10.39520 0.04371 0.00965 0.00217 1305.90380 214.08535 642.50720 0.00909 0.00000 0.00000 0.00000 + C 5.48988 1.30270 10.04729 0.05266 -0.02195 0.00361 -596.42231 64.41168 289.84068 0.01293 0.00000 0.00000 0.00000 + C 6.95079 1.23949 10.26877 -0.02051 0.02804 0.00057 188.63806 52.94222 297.77396 -0.00678 0.00000 0.00000 0.00000 + C 3.69429 2.42774 -0.12090 -0.03401 0.01816 -0.00652 -248.69378 -1185.62484 290.10542 0.00862 0.00000 0.00000 0.00000 + C 6.55953 2.46890 -0.16185 -0.04619 -0.02532 -0.00965 35.81550 396.22070 207.43154 0.00038 0.00000 0.00000 0.00000 + C 4.38659 3.65276 -0.19863 0.02706 0.01279 0.01440 475.70798 1098.86691 -772.92293 -0.00186 0.00000 0.00000 0.00000 + C 5.82665 3.69629 -0.19983 -0.01607 -0.02872 -0.00724 -1119.06266 -582.23654 -666.05459 0.00187 0.00000 0.00000 0.00000 + C 4.83745 2.51490 9.88088 -0.01997 0.00921 0.00517 781.38560 -564.65967 581.15093 -0.00035 0.00000 0.00000 0.00000 + C 7.67792 2.47153 10.35959 0.00377 0.01318 0.00129 828.63124 693.31782 -444.95721 -0.01291 0.00000 0.00000 0.00000 + C 5.56510 3.74903 10.03617 -0.02508 -0.00384 0.00839 784.49962 -180.11985 621.98468 -0.01100 0.00000 0.00000 0.00000 + C 6.94790 3.71806 10.36152 -0.00035 -0.02014 -0.02002 749.98139 -145.36795 -492.10773 0.01097 0.00000 0.00000 0.00000 +32 +time= 126.000 (fs) Energy= -186.52955 (Hartree) Temperature= 544.483 (Given Temp.= 973.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.55489 -0.00851 -0.06618 -0.03428 -0.03326 -0.02176 560.53993 445.86345 -633.86621 -0.00088 0.00000 0.00000 0.00000 + C 2.30102 -0.10822 0.00956 -0.03397 0.02975 0.00015 -47.58932 -507.31038 -345.73794 0.00074 0.00000 0.00000 0.00000 + C 0.13058 1.17297 -0.15262 0.02692 0.03262 0.02688 -330.03429 -832.49506 746.53330 -0.00037 0.00000 0.00000 0.00000 + C 1.59162 1.13937 -0.02745 -0.02956 0.00547 -0.01324 -118.70423 -283.82168 81.36944 -0.00798 0.00000 0.00000 0.00000 + C 0.58506 0.05081 10.37745 -0.01086 0.00475 -0.01810 284.62353 -747.29633 -516.60144 -0.01114 0.00000 0.00000 0.00000 + C 3.39847 0.00239 9.83671 0.02218 0.01976 0.00582 987.49730 253.42954 273.40544 0.01606 0.00000 0.00000 0.00000 + C 1.26945 1.28350 10.14633 0.01111 -0.01250 0.01114 -860.96762 -526.65558 -398.40834 0.00821 0.00000 0.00000 0.00000 + C 2.67374 1.21489 9.86776 -0.00003 0.02584 0.00820 -518.96198 -321.27526 495.78514 -0.00166 0.00000 0.00000 0.00000 + C -0.59328 2.43913 -0.11616 0.04986 -0.00641 0.00229 -479.03793 596.87937 -65.89406 -0.00041 0.00000 0.00000 0.00000 + C 2.23762 2.39365 -0.09999 0.02736 -0.01154 0.02239 -391.63211 -143.21387 -643.22744 -0.00519 0.00000 0.00000 0.00000 + C 0.15595 3.65766 0.01552 -0.05142 0.00103 -0.01061 -183.59777 -834.40863 -539.05532 0.00220 0.00000 0.00000 0.00000 + C 1.52230 3.60603 0.05183 0.05134 0.00972 -0.01643 -611.99204 641.45568 833.23347 0.01096 0.00000 0.00000 0.00000 + C 0.61601 2.52621 10.34007 -0.02036 -0.00562 -0.01408 287.93195 177.15592 1725.53363 -0.00171 0.00000 0.00000 0.00000 + C 3.39077 2.44717 9.78598 0.01857 0.02166 0.01474 904.16098 -486.53676 -861.21773 -0.01530 0.00000 0.00000 0.00000 + C 1.32625 3.76631 10.25012 -0.00477 -0.02105 -0.00953 -10.40197 376.61311 -285.40985 -0.00183 0.00000 0.00000 0.00000 + C 2.73805 3.71049 9.91992 -0.04174 -0.02203 0.00873 -685.84711 793.28213 76.63520 0.00862 0.00000 0.00000 0.00000 + C 3.69132 -0.04244 -0.08056 0.01484 0.01264 -0.01285 -897.43475 -228.71690 291.07954 -0.00052 0.00000 0.00000 0.00000 + C 6.50197 -0.00067 -0.27677 0.03649 -0.01574 0.02884 -287.39497 843.02909 614.04307 -0.00231 0.00000 0.00000 0.00000 + C 4.39012 1.24583 -0.16628 0.00984 -0.06257 0.00095 873.18264 371.46500 411.68974 0.00128 0.00000 0.00000 0.00000 + C 5.81377 1.20080 -0.23904 0.00234 0.04621 0.00343 -707.79376 60.34776 -546.59922 -0.00423 0.00000 0.00000 0.00000 + C 4.82005 0.07227 9.95043 0.00789 -0.03031 -0.00421 -772.60007 525.61276 -1228.24247 -0.00382 0.00000 0.00000 0.00000 + C 7.64261 0.02152 10.40164 0.02923 0.00753 -0.00087 1470.66680 251.29256 643.95959 0.00768 0.00000 0.00000 0.00000 + C 5.48615 1.30243 10.05031 0.06052 -0.02608 0.00343 -373.15153 -26.56413 301.25975 0.01597 0.00000 0.00000 0.00000 + C 6.95181 1.24116 10.27173 -0.01489 0.02651 0.00107 102.13873 167.62004 296.61491 -0.01357 0.00000 0.00000 0.00000 + C 3.69043 2.41677 -0.11830 -0.02821 0.03763 -0.00901 -385.67245 -1097.45511 259.87741 0.00488 0.00000 0.00000 0.00000 + C 6.55799 2.47178 -0.16019 -0.05063 -0.02734 -0.01211 -154.48822 287.60525 165.29659 -0.00023 0.00000 0.00000 0.00000 + C 4.39240 3.66415 -0.20568 0.00859 -0.00679 0.01689 581.49991 1138.89251 -705.01995 -0.00111 0.00000 0.00000 0.00000 + C 5.81492 3.68936 -0.20671 0.00063 -0.01141 -0.00565 -1172.35371 -693.66830 -688.33572 0.00318 0.00000 0.00000 0.00000 + C 4.84435 2.50970 9.88683 -0.02411 0.01805 0.00334 690.35282 -520.35534 595.64027 0.00536 0.00000 0.00000 0.00000 + C 7.68626 2.47892 10.35524 -0.00245 0.00449 0.00402 834.63854 739.58847 -434.68267 -0.00903 0.00000 0.00000 0.00000 + C 5.57182 3.74709 10.04266 -0.03026 0.00004 0.00423 672.44743 -193.84687 649.24280 -0.01702 0.00000 0.00000 0.00000 + C 6.95529 3.71580 10.35583 -0.00005 -0.01107 -0.01735 739.97527 -226.51243 -568.90093 0.01319 0.00000 0.00000 0.00000 +32 +time= 127.000 (fs) Energy= -186.52552 (Hartree) Temperature= 520.381 (Given Temp.= 972.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.55074 -0.00546 -0.07337 -0.04451 -0.04333 -0.01835 415.22883 305.59944 -718.98728 0.00118 0.00000 0.00000 0.00000 + C 2.29914 -0.11203 0.00614 -0.03749 0.03464 0.00245 -187.18167 -381.03016 -342.70446 0.00344 0.00000 0.00000 0.00000 + C 0.12842 1.16605 -0.14410 0.03060 0.04558 0.02373 -216.73071 -692.03059 851.71988 0.00172 0.00000 0.00000 0.00000 + C 1.58923 1.13678 -0.02719 -0.02922 0.00669 -0.01322 -239.64140 -259.21709 26.12799 -0.00848 0.00000 0.00000 0.00000 + C 0.58744 0.04358 10.37157 -0.01205 0.01290 -0.01602 237.79780 -722.27943 -587.50097 -0.00364 0.00000 0.00000 0.00000 + C 3.40919 0.00572 9.83967 0.00148 0.01615 0.00424 1071.65414 332.96779 295.27316 0.02107 0.00000 0.00000 0.00000 + C 1.26136 1.27776 10.14283 0.01802 -0.00605 0.01350 -808.92921 -574.30811 -349.68769 0.00529 0.00000 0.00000 0.00000 + C 2.66859 1.21276 9.87302 0.00779 0.02926 0.00500 -515.30344 -212.49236 525.86306 -0.00196 0.00000 0.00000 0.00000 + C -0.59598 2.44479 -0.11672 0.04731 -0.01726 0.00251 -270.14337 566.11166 -56.08387 -0.00308 0.00000 0.00000 0.00000 + C 2.23486 2.39175 -0.10546 0.02581 -0.00973 0.02563 -276.06839 -189.70563 -546.39556 -0.00695 0.00000 0.00000 0.00000 + C 0.15201 3.64942 0.00973 -0.04764 0.01278 -0.00901 -394.08269 -824.07838 -578.91722 0.00396 0.00000 0.00000 0.00000 + C 1.51834 3.61280 0.05943 0.05272 -0.00299 -0.02043 -396.04358 676.82806 759.37821 0.00886 0.00000 0.00000 0.00000 + C 0.61803 2.52774 10.35662 -0.01762 -0.00906 -0.02030 201.92795 152.71780 1654.85060 -0.00512 0.00000 0.00000 0.00000 + C 3.40051 2.44323 9.77804 0.00347 0.02821 0.01959 974.05157 -393.74359 -794.29225 -0.02034 0.00000 0.00000 0.00000 + C 1.32595 3.76918 10.24689 -0.00237 -0.02785 -0.00727 -29.98521 287.13255 -322.69569 0.00154 0.00000 0.00000 0.00000 + C 2.72952 3.71746 9.92104 -0.02464 -0.03000 0.00510 -852.81035 696.75616 111.93647 0.00352 0.00000 0.00000 0.00000 + C 3.68302 -0.04419 -0.07820 0.02729 0.01641 -0.01470 -829.75043 -174.96424 235.92014 -0.00206 0.00000 0.00000 0.00000 + C 6.50062 0.00705 -0.26949 0.03350 -0.02676 0.02486 -134.99767 772.04363 728.26457 -0.00832 0.00000 0.00000 0.00000 + C 4.39920 1.24694 -0.16215 -0.00870 -0.06494 0.00056 907.31631 111.00064 412.50159 0.00452 0.00000 0.00000 0.00000 + C 5.80684 1.20331 -0.24432 0.01473 0.04478 0.00626 -692.98567 250.25358 -528.56892 0.00030 0.00000 0.00000 0.00000 + C 4.81271 0.07624 9.93806 0.02477 -0.03645 0.00231 -734.47357 396.91053 -1236.72487 -0.00283 0.00000 0.00000 0.00000 + C 7.65842 0.02432 10.40800 0.01273 0.00520 -0.00416 1580.31595 280.47986 635.56962 0.00581 0.00000 0.00000 0.00000 + C 5.48494 1.30110 10.05344 0.06510 -0.02855 0.00280 -121.15503 -133.79394 313.08569 0.01787 0.00000 0.00000 0.00000 + C 6.95221 1.24392 10.27472 -0.00796 0.02344 0.00167 40.02336 275.59781 298.77504 -0.01964 0.00000 0.00000 0.00000 + C 3.68544 2.40742 -0.11609 -0.02062 0.05114 -0.01135 -499.07097 -934.44063 220.75635 0.00080 0.00000 0.00000 0.00000 + C 6.55437 2.47351 -0.15905 -0.05090 -0.02824 -0.01430 -361.94920 172.89920 114.12269 -0.00133 0.00000 0.00000 0.00000 + C 4.39853 3.67517 -0.21198 -0.01073 -0.02372 0.01903 612.61577 1102.62237 -630.36667 0.00044 0.00000 0.00000 0.00000 + C 5.80331 3.68200 -0.21378 0.01805 0.00498 -0.00369 -1161.21206 -735.59800 -706.68527 0.00499 0.00000 0.00000 0.00000 + C 4.85021 2.50528 9.89288 -0.02625 0.02475 0.00188 585.95220 -442.20058 604.96628 0.01055 0.00000 0.00000 0.00000 + C 7.69445 2.48645 10.35109 -0.00874 -0.00395 0.00653 818.42436 752.69150 -415.04470 -0.00449 0.00000 0.00000 0.00000 + C 5.57725 3.74517 10.04928 -0.03376 0.00286 0.00010 542.87853 -192.27904 661.83742 -0.02226 0.00000 0.00000 0.00000 + C 6.96264 3.71309 10.34946 0.00002 -0.00086 -0.01448 734.32788 -270.45084 -636.29333 0.01463 0.00000 0.00000 0.00000 +32 +time= 128.000 (fs) Energy= -186.51930 (Hartree) Temperature= 482.511 (Given Temp.= 971.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.54844 -0.00420 -0.08130 -0.05200 -0.04977 -0.01478 230.22664 125.80583 -792.65980 0.00282 0.00000 0.00000 0.00000 + C 2.29573 -0.11440 0.00282 -0.03829 0.03842 0.00426 -341.42814 -236.91026 -331.63239 0.00599 0.00000 0.00000 0.00000 + C 0.12752 1.16103 -0.13463 0.03205 0.05461 0.02044 -89.77319 -501.82079 947.10023 0.00323 0.00000 0.00000 0.00000 + C 1.58563 1.13447 -0.02747 -0.02787 0.00825 -0.01278 -359.57104 -230.81608 -28.57745 -0.00833 0.00000 0.00000 0.00000 + C 0.58931 0.03692 10.36505 -0.01188 0.02005 -0.01386 187.32164 -666.88738 -651.95708 0.00403 0.00000 0.00000 0.00000 + C 3.41993 0.00970 9.84278 -0.02082 0.01149 0.00289 1074.54830 398.67126 311.84256 0.02515 0.00000 0.00000 0.00000 + C 1.25404 1.27179 10.13990 0.02425 0.00090 0.01565 -732.14612 -597.59071 -292.98520 0.00232 0.00000 0.00000 0.00000 + C 2.66377 1.21185 9.87847 0.01584 0.03152 0.00190 -481.65331 -91.07275 544.89518 -0.00235 0.00000 0.00000 0.00000 + C -0.59672 2.44973 -0.11718 0.04027 -0.02775 0.00269 -74.05383 493.19115 -45.61310 -0.00535 0.00000 0.00000 0.00000 + C 2.23317 2.38946 -0.10985 0.02334 -0.00703 0.02843 -168.73442 -229.31594 -439.01133 -0.00817 0.00000 0.00000 0.00000 + C 0.14611 3.64173 0.00359 -0.03911 0.02401 -0.00725 -589.62752 -768.86655 -614.46802 0.00599 0.00000 0.00000 0.00000 + C 1.51657 3.61942 0.06616 0.04953 -0.01494 -0.02408 -177.22917 662.49338 672.70329 0.00584 0.00000 0.00000 0.00000 + C 0.61932 2.52889 10.37228 -0.01434 -0.01262 -0.02619 128.56810 114.84103 1566.06882 -0.00864 0.00000 0.00000 0.00000 + C 3.41036 2.44047 9.77093 -0.01125 0.03287 0.02408 985.45106 -276.10864 -711.13309 -0.02418 0.00000 0.00000 0.00000 + C 1.32555 3.77090 10.24337 -0.00108 -0.03388 -0.00485 -39.69362 171.28775 -351.82878 0.00464 0.00000 0.00000 0.00000 + C 2.72000 3.72317 9.92237 -0.00650 -0.03454 0.00142 -952.03234 570.85297 132.61638 -0.00126 0.00000 0.00000 0.00000 + C 3.67588 -0.04525 -0.07646 0.03727 0.01891 -0.01604 -714.66301 -106.69075 174.48624 -0.00356 0.00000 0.00000 0.00000 + C 6.50066 0.01364 -0.26120 0.02929 -0.03480 0.02025 3.66444 659.27328 828.67063 -0.01397 0.00000 0.00000 0.00000 + C 4.40788 1.24536 -0.15802 -0.02807 -0.06221 0.00019 868.67096 -157.42989 413.50874 0.00710 0.00000 0.00000 0.00000 + C 5.80054 1.20765 -0.24933 0.02710 0.03983 0.00883 -630.16019 434.37527 -501.23365 0.00484 0.00000 0.00000 0.00000 + C 4.80641 0.07869 9.92583 0.04174 -0.04021 0.00874 -630.05265 245.23408 -1223.56452 -0.00133 0.00000 0.00000 0.00000 + C 7.67470 0.02733 10.41416 -0.00493 0.00286 -0.00752 1628.15774 301.10298 616.44648 0.00367 0.00000 0.00000 0.00000 + C 5.48642 1.29858 10.05667 0.06625 -0.02876 0.00163 147.96190 -251.28323 323.66407 0.01861 0.00000 0.00000 0.00000 + C 6.95229 1.24763 10.27777 -0.00028 0.01921 0.00234 7.01940 371.55452 304.72369 -0.02477 0.00000 0.00000 0.00000 + C 3.67961 2.40022 -0.11436 -0.01160 0.05847 -0.01335 -582.72847 -720.55003 173.16223 -0.00336 0.00000 0.00000 0.00000 + C 6.54866 2.47407 -0.15850 -0.04700 -0.02790 -0.01619 -571.01396 55.79224 54.68292 -0.00280 0.00000 0.00000 0.00000 + C 4.40419 3.68519 -0.21748 -0.02955 -0.03736 0.02073 566.49716 1001.41340 -549.98288 0.00265 0.00000 0.00000 0.00000 + C 5.79248 3.67487 -0.22098 0.03480 0.01936 -0.00145 -1083.26664 -712.86185 -719.88983 0.00709 0.00000 0.00000 0.00000 + C 4.85497 2.50189 9.89899 -0.02630 0.02857 0.00085 475.80708 -338.71935 610.87752 0.01489 0.00000 0.00000 0.00000 + C 7.70224 2.49379 10.34722 -0.01481 -0.01179 0.00882 779.87996 734.16115 -386.90175 0.00050 0.00000 0.00000 0.00000 + C 5.58127 3.74337 10.05588 -0.03540 0.00472 -0.00383 401.85409 -179.92169 660.24221 -0.02653 0.00000 0.00000 0.00000 + C 6.96996 3.71036 10.34252 -0.00049 0.00955 -0.01153 732.19914 -273.20441 -694.25234 0.01525 0.00000 0.00000 0.00000 +32 +time= 129.000 (fs) Energy= -186.51245 (Hartree) Temperature= 439.714 (Given Temp.= 970.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.54828 -0.00500 -0.08985 -0.05582 -0.05138 -0.01112 15.41925 -79.94835 -855.24494 0.00384 0.00000 0.00000 0.00000 + C 2.29073 -0.11518 -0.00033 -0.03598 0.04084 0.00558 -500.46668 -78.32964 -314.64305 0.00817 0.00000 0.00000 0.00000 + C 0.12795 1.15826 -0.12430 0.03040 0.05852 0.01700 42.69271 -276.69338 1033.24766 0.00389 0.00000 0.00000 0.00000 + C 1.58088 1.13250 -0.02829 -0.02550 0.01013 -0.01192 -475.54749 -197.08134 -81.57840 -0.00734 0.00000 0.00000 0.00000 + C 0.59069 0.03107 10.35795 -0.01015 0.02564 -0.01171 138.45025 -585.07290 -710.47379 0.01150 0.00000 0.00000 0.00000 + C 3.42983 0.01417 9.84603 -0.04243 0.00635 0.00177 990.21284 446.89727 324.30560 0.02808 0.00000 0.00000 0.00000 + C 1.24771 1.26584 10.13761 0.02983 0.00804 0.01749 -633.07906 -594.88754 -228.79735 -0.00053 0.00000 0.00000 0.00000 + C 2.65960 1.21224 9.88400 0.02346 0.03255 -0.00106 -416.94893 39.21557 553.63240 -0.00275 0.00000 0.00000 0.00000 + C -0.59579 2.45352 -0.11753 0.02980 -0.03749 0.00285 92.45954 379.19957 -34.61038 -0.00708 0.00000 0.00000 0.00000 + C 2.23245 2.38687 -0.11307 0.02015 -0.00357 0.03058 -72.45491 -258.82201 -322.18393 -0.00882 0.00000 0.00000 0.00000 + C 0.13859 3.63502 -0.00287 -0.02697 0.03418 -0.00540 -752.52856 -670.85495 -645.60357 0.00825 0.00000 0.00000 0.00000 + C 1.51684 3.62544 0.07190 0.04247 -0.02552 -0.02733 27.40516 601.81364 574.18238 0.00216 0.00000 0.00000 0.00000 + C 0.62001 2.52951 10.38689 -0.01078 -0.01599 -0.03166 69.42187 62.82372 1460.35310 -0.01204 0.00000 0.00000 0.00000 + C 3.41977 2.43906 9.76480 -0.02478 0.03577 0.02814 940.56114 -140.57824 -612.78323 -0.02682 0.00000 0.00000 0.00000 + C 1.32511 3.77121 10.23965 -0.00103 -0.03857 -0.00237 -44.23750 31.38838 -372.57548 0.00728 0.00000 0.00000 0.00000 + C 2.71019 3.72745 9.92376 0.01159 -0.03619 -0.00216 -980.61227 428.89601 138.64698 -0.00530 0.00000 0.00000 0.00000 + C 3.67026 -0.04554 -0.07538 0.04389 0.02012 -0.01684 -561.68761 -28.64412 108.35558 -0.00489 0.00000 0.00000 0.00000 + C 6.50190 0.01881 -0.25206 0.02414 -0.03981 0.01515 124.84348 516.38602 913.85397 -0.01876 0.00000 0.00000 0.00000 + C 4.41542 1.24121 -0.15387 -0.04646 -0.05520 -0.00024 753.97960 -415.12428 414.94720 0.00880 0.00000 0.00000 0.00000 + C 5.79535 1.21365 -0.25399 0.03796 0.03175 0.01125 -519.13892 599.95342 -465.59663 0.00905 0.00000 0.00000 0.00000 + C 4.80182 0.07948 9.91393 0.05722 -0.04179 0.01476 -458.43272 79.26253 -1189.58489 0.00033 0.00000 0.00000 0.00000 + C 7.69080 0.03047 10.42003 -0.02279 0.00064 -0.01083 1610.56788 313.43606 586.35103 0.00145 0.00000 0.00000 0.00000 + C 5.49064 1.29488 10.05998 0.06394 -0.02642 -0.00003 422.35569 -370.74187 330.92382 0.01834 0.00000 0.00000 0.00000 + C 6.95234 1.25215 10.28092 0.00760 0.01420 0.00294 5.86647 451.68910 314.86829 -0.02873 0.00000 0.00000 0.00000 + C 3.67330 2.39542 -0.11318 -0.00170 0.06020 -0.01497 -631.77829 -479.86331 118.14689 -0.00727 0.00000 0.00000 0.00000 + C 6.54099 2.47347 -0.15863 -0.03935 -0.02622 -0.01771 -766.51014 -59.56140 -12.28232 -0.00433 0.00000 0.00000 0.00000 + C 4.40864 3.69367 -0.22213 -0.04630 -0.04763 0.02192 445.18182 848.52621 -465.20388 0.00520 0.00000 0.00000 0.00000 + C 5.78307 3.66853 -0.22825 0.04933 0.03104 0.00099 -941.15264 -633.98929 -727.17565 0.00911 0.00000 0.00000 0.00000 + C 4.85864 2.49968 9.90515 -0.02436 0.02918 0.00025 367.75822 -221.07791 615.40661 0.01812 0.00000 0.00000 0.00000 + C 7.70944 2.50066 10.34371 -0.02039 -0.01865 0.01081 719.92847 686.64390 -351.14543 0.00566 0.00000 0.00000 0.00000 + C 5.58383 3.74176 10.06234 -0.03514 0.00578 -0.00746 256.03932 -160.70979 645.47687 -0.02962 0.00000 0.00000 0.00000 + C 6.97727 3.70802 10.33509 -0.00171 0.01944 -0.00851 731.43200 -234.15105 -743.21544 0.01501 0.00000 0.00000 0.00000 +32 +time= 130.000 (fs) Energy= -186.50661 (Hartree) Temperature= 402.327 (Given Temp.= 969.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.55044 -0.00793 -0.09892 -0.05534 -0.04770 -0.00730 -216.06447 -293.63524 -907.22541 0.00419 0.00000 0.00000 0.00000 + C 2.28419 -0.11427 -0.00326 -0.03058 0.04170 0.00643 -653.16446 90.58351 -293.66606 0.00977 0.00000 0.00000 0.00000 + C 0.12964 1.15791 -0.11319 0.02515 0.05683 0.01329 169.07227 -35.80732 1110.81414 0.00358 0.00000 0.00000 0.00000 + C 1.57503 1.13094 -0.02961 -0.02208 0.01238 -0.01065 -584.58617 -156.37790 -131.61696 -0.00536 0.00000 0.00000 0.00000 + C 0.59167 0.02624 10.35031 -0.00687 0.02914 -0.00964 97.28167 -482.67839 -763.91793 0.01836 0.00000 0.00000 0.00000 + C 3.43804 0.01894 9.84937 -0.06071 0.00136 0.00086 820.94738 476.31578 333.82848 0.02967 0.00000 0.00000 0.00000 + C 1.24257 1.26018 10.13604 0.03467 0.01496 0.01905 -513.65987 -565.58166 -157.82031 -0.00305 0.00000 0.00000 0.00000 + C 2.65638 1.21399 9.88953 0.03005 0.03234 -0.00366 -322.47982 174.52915 552.99571 -0.00304 0.00000 0.00000 0.00000 + C -0.59363 2.45578 -0.11776 0.01743 -0.04568 0.00303 216.68853 226.26352 -23.04692 -0.00826 0.00000 0.00000 0.00000 + C 2.23255 2.38412 -0.11505 0.01643 0.00047 0.03211 10.65078 -275.37899 -197.54984 -0.00890 0.00000 0.00000 0.00000 + C 0.12989 3.62969 -0.00959 -0.01284 0.04246 -0.00353 -869.57522 -533.61901 -672.44162 0.01061 0.00000 0.00000 0.00000 + C 1.51888 3.63044 0.07654 0.03271 -0.03414 -0.03009 203.75534 500.05537 464.68931 -0.00181 0.00000 0.00000 0.00000 + C 0.62026 2.52948 10.40028 -0.00724 -0.01901 -0.03664 25.14569 -3.08633 1338.94884 -0.01509 0.00000 0.00000 0.00000 + C 3.42821 2.43913 9.75980 -0.03624 0.03705 0.03166 844.17599 6.87073 -500.24486 -0.02835 0.00000 0.00000 0.00000 + C 1.32462 3.76993 10.23580 -0.00212 -0.04141 0.00009 -48.84330 -128.42449 -384.98554 0.00929 0.00000 0.00000 0.00000 + C 2.70080 3.73027 9.92506 0.02841 -0.03562 -0.00539 -939.24617 281.69745 130.60971 -0.00824 0.00000 0.00000 0.00000 + C 3.66643 -0.04499 -0.07498 0.04646 0.02016 -0.01708 -383.45622 54.63576 39.20868 -0.00584 0.00000 0.00000 0.00000 + C 6.50416 0.02235 -0.24224 0.01827 -0.04203 0.00968 225.80900 354.76344 982.90924 -0.02226 0.00000 0.00000 0.00000 + C 4.42109 1.23474 -0.14970 -0.06159 -0.04495 -0.00090 566.34715 -646.96759 416.78095 0.00951 0.00000 0.00000 0.00000 + C 5.79170 1.22101 -0.25821 0.04550 0.02100 0.01350 -365.22325 735.78148 -422.13321 0.01260 0.00000 0.00000 0.00000 + C 4.79958 0.07855 9.90257 0.06934 -0.04147 0.02018 -224.17313 -93.54992 -1136.46768 0.00175 0.00000 0.00000 0.00000 + C 7.70607 0.03365 10.42548 -0.03991 -0.00135 -0.01405 1526.98011 318.21727 545.40074 -0.00066 0.00000 0.00000 0.00000 + C 5.49754 1.29005 10.06331 0.05842 -0.02163 -0.00212 690.46874 -482.85517 333.03613 0.01731 0.00000 0.00000 0.00000 + C 6.95272 1.25729 10.28421 0.01515 0.00882 0.00348 37.43554 513.70034 329.21316 -0.03133 0.00000 0.00000 0.00000 + C 3.66686 2.39308 -0.11261 0.00837 0.05753 -0.01607 -643.15750 -233.38415 56.84270 -0.01063 0.00000 0.00000 0.00000 + C 6.53164 2.47178 -0.15949 -0.02866 -0.02311 -0.01881 -935.01621 -168.75701 -85.84715 -0.00544 0.00000 0.00000 0.00000 + C 4.41121 3.70024 -0.22591 -0.05921 -0.05479 0.02258 256.11760 656.71106 -377.46771 0.00764 0.00000 0.00000 0.00000 + C 5.77564 3.66344 -0.23553 0.05998 0.03984 0.00352 -742.94903 -509.52063 -728.06854 0.01059 0.00000 0.00000 0.00000 + C 4.86134 2.49866 9.91135 -0.02087 0.02667 -0.00002 269.20065 -101.51708 620.61493 0.02010 0.00000 0.00000 0.00000 + C 7.71585 2.50680 10.34062 -0.02528 -0.02414 0.01253 640.22280 613.96163 -308.69589 0.01066 0.00000 0.00000 0.00000 + C 5.58495 3.74039 10.06853 -0.03301 0.00620 -0.01075 111.99408 -137.83249 618.91080 -0.03134 0.00000 0.00000 0.00000 + C 6.98457 3.70647 10.32725 -0.00373 0.02801 -0.00543 729.30149 -155.11311 -783.60791 0.01394 0.00000 0.00000 0.00000 +32 +time= 131.000 (fs) Energy= -186.50319 (Hartree) Temperature= 380.430 (Given Temp.= 968.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.55493 -0.01289 -0.10841 -0.05052 -0.03912 -0.00317 -448.94236 -495.63775 -948.71174 0.00401 0.00000 0.00000 0.00000 + C 2.27631 -0.11162 -0.00597 -0.02256 0.04067 0.00687 -788.41487 265.17739 -270.49586 0.01062 0.00000 0.00000 0.00000 + C 0.13239 1.15991 -0.10139 0.01635 0.05000 0.00919 275.76588 200.16541 1179.74090 0.00238 0.00000 0.00000 0.00000 + C 1.56819 1.12987 -0.03138 -0.01746 0.01491 -0.00902 -683.63977 -106.78769 -177.51343 -0.00239 0.00000 0.00000 0.00000 + C 0.59237 0.02256 10.34218 -0.00240 0.03030 -0.00766 69.87394 -367.36795 -813.36229 0.02424 0.00000 0.00000 0.00000 + C 3.44383 0.02381 9.85278 -0.07314 -0.00310 0.00007 578.47465 487.82971 341.51049 0.02972 0.00000 0.00000 0.00000 + C 1.23882 1.25508 10.13523 0.03876 0.02123 0.02022 -375.72915 -510.28415 -80.51188 -0.00507 0.00000 0.00000 0.00000 + C 2.65437 1.21710 9.89498 0.03508 0.03106 -0.00585 -201.45038 311.22569 544.56437 -0.00309 0.00000 0.00000 0.00000 + C -0.59071 2.45617 -0.11786 0.00476 -0.05148 0.00331 291.83296 39.01487 -10.70200 -0.00902 0.00000 0.00000 0.00000 + C 2.23334 2.38135 -0.11571 0.01232 0.00477 0.03293 79.13342 -276.80067 -66.40447 -0.00844 0.00000 0.00000 0.00000 + C 0.12056 3.62605 -0.01655 0.00158 0.04787 -0.00173 -933.66632 -363.52933 -695.37957 0.01281 0.00000 0.00000 0.00000 + C 1.52230 3.63408 0.08000 0.02155 -0.04019 -0.03234 342.32058 364.19212 345.24955 -0.00575 0.00000 0.00000 0.00000 + C 0.62021 2.52866 10.41230 -0.00403 -0.02146 -0.04098 -4.67407 -82.20385 1202.97179 -0.01755 0.00000 0.00000 0.00000 + C 3.43525 2.44074 9.75605 -0.04499 0.03697 0.03462 703.79720 161.08934 -374.64989 -0.02890 0.00000 0.00000 0.00000 + C 1.32403 3.76690 10.23190 -0.00406 -0.04202 0.00238 -58.27032 -302.23001 -389.31120 0.01059 0.00000 0.00000 0.00000 + C 2.69247 3.73164 9.92616 0.04294 -0.03342 -0.00804 -832.58167 136.97595 109.82277 -0.00986 0.00000 0.00000 0.00000 + C 3.66448 -0.04360 -0.07530 0.04472 0.01903 -0.01676 -194.89579 139.16744 -31.33670 -0.00619 0.00000 0.00000 0.00000 + C 6.50721 0.02420 -0.23188 0.01176 -0.04183 0.00394 304.56816 184.30227 1035.26360 -0.02416 0.00000 0.00000 0.00000 + C 4.42426 1.22632 -0.14552 -0.07132 -0.03241 -0.00197 317.09648 -841.87613 418.17438 0.00919 0.00000 0.00000 0.00000 + C 5.78989 1.22933 -0.26192 0.04812 0.00798 0.01572 -180.44710 832.18643 -371.12640 0.01520 0.00000 0.00000 0.00000 + C 4.80020 0.07587 9.89190 0.07623 -0.03944 0.02485 61.53192 -267.18669 -1066.47220 0.00255 0.00000 0.00000 0.00000 + C 7.71987 0.03682 10.43042 -0.05522 -0.00302 -0.01703 1379.68972 316.52892 493.66693 -0.00247 0.00000 0.00000 0.00000 + C 5.50696 1.28426 10.06660 0.05010 -0.01491 -0.00450 941.95194 -578.76227 328.33870 0.01579 0.00000 0.00000 0.00000 + C 6.95373 1.26285 10.28769 0.02205 0.00333 0.00391 100.92520 556.70185 347.76566 -0.03247 0.00000 0.00000 0.00000 + C 3.66070 2.39311 -0.11270 0.01777 0.05160 -0.01662 -616.26323 3.10334 -9.29573 -0.01316 0.00000 0.00000 0.00000 + C 6.52098 2.46911 -0.16114 -0.01567 -0.01842 -0.01942 -1065.71083 -266.95239 -165.12282 -0.00568 0.00000 0.00000 0.00000 + C 4.41134 3.70461 -0.22879 -0.06668 -0.05916 0.02274 12.94017 436.88613 -288.15581 0.00951 0.00000 0.00000 0.00000 + C 5.77061 3.65994 -0.24276 0.06531 0.04575 0.00610 -502.58426 -350.02417 -722.32855 0.01105 0.00000 0.00000 0.00000 + C 4.86319 2.49875 9.91763 -0.01638 0.02154 -0.00012 185.69581 8.20162 628.15488 0.02078 0.00000 0.00000 0.00000 + C 7.72127 2.51201 10.33802 -0.02919 -0.02794 0.01396 542.90153 521.09070 -260.36365 0.01517 0.00000 0.00000 0.00000 + C 5.58471 3.73925 10.07434 -0.02912 0.00617 -0.01361 -23.95166 -113.73211 581.82564 -0.03154 0.00000 0.00000 0.00000 + C 6.99179 3.70606 10.31909 -0.00644 0.03467 -0.00237 722.72223 -40.46402 -815.80548 0.01209 0.00000 0.00000 0.00000 +32 +time= 132.000 (fs) Energy= -186.50295 (Hartree) Temperature= 381.633 (Given Temp.= 967.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.56161 -0.01957 -0.11820 -0.04168 -0.02687 0.00127 -667.79205 -667.70395 -978.93366 0.00357 0.00000 0.00000 0.00000 + C 2.26734 -0.10723 -0.00844 -0.01270 0.03753 0.00694 -896.68687 439.60707 -246.62409 0.01058 0.00000 0.00000 0.00000 + C 0.13588 1.16403 -0.08900 0.00457 0.03911 0.00457 348.88870 412.32729 1239.31721 0.00057 0.00000 0.00000 0.00000 + C 1.56051 1.12941 -0.03356 -0.01162 0.01769 -0.00705 -768.76891 -46.48067 -218.27331 0.00147 0.00000 0.00000 0.00000 + C 0.59298 0.02009 10.33358 0.00267 0.02911 -0.00571 61.08943 -247.54641 -859.88075 0.02875 0.00000 0.00000 0.00000 + C 3.44666 0.02865 9.85626 -0.07793 -0.00688 -0.00069 283.72176 483.65532 347.98371 0.02811 0.00000 0.00000 0.00000 + C 1.23661 1.25077 10.13525 0.04202 0.02655 0.02101 -220.80097 -430.85501 2.42922 -0.00644 0.00000 0.00000 0.00000 + C 2.65378 1.22157 9.90028 0.03814 0.02870 -0.00754 -58.76870 446.39585 529.99322 -0.00279 0.00000 0.00000 0.00000 + C -0.58754 2.45442 -0.11783 -0.00678 -0.05384 0.00372 316.90628 -175.05227 2.96821 -0.00950 0.00000 0.00000 0.00000 + C 2.23466 2.37873 -0.11501 0.00796 0.00910 0.03303 131.92377 -261.86105 69.83170 -0.00748 0.00000 0.00000 0.00000 + C 0.11112 3.62435 -0.02370 0.01478 0.04943 -0.00014 -943.85413 -170.33047 -715.04129 0.01452 0.00000 0.00000 0.00000 + C 1.52668 3.63611 0.08216 0.01015 -0.04315 -0.03408 438.35659 203.09481 216.56909 -0.00940 0.00000 0.00000 0.00000 + C 0.62000 2.52693 10.42284 -0.00139 -0.02316 -0.04458 -21.58906 -173.20945 1053.67787 -0.01922 0.00000 0.00000 0.00000 + C 3.44054 2.44392 9.75368 -0.05049 0.03564 0.03703 528.71349 318.21429 -236.88849 -0.02858 0.00000 0.00000 0.00000 + C 1.32327 3.76208 10.22804 -0.00635 -0.04026 0.00432 -76.29813 -482.94852 -386.33833 0.01114 0.00000 0.00000 0.00000 + C 2.68579 3.73164 9.92694 0.05410 -0.02994 -0.00998 -668.43822 0.00659 78.30566 -0.01009 0.00000 0.00000 0.00000 + C 3.66436 -0.04139 -0.07632 0.03867 0.01665 -0.01591 -11.87672 221.04325 -101.76054 -0.00573 0.00000 0.00000 0.00000 + C 6.51080 0.02433 -0.22118 0.00460 -0.03970 -0.00192 359.05883 13.09855 1070.33388 -0.02440 0.00000 0.00000 0.00000 + C 4.42451 1.21640 -0.14134 -0.07413 -0.01820 -0.00362 25.22608 -992.16648 417.49990 0.00793 0.00000 0.00000 0.00000 + C 5.79006 1.23813 -0.26504 0.04476 -0.00696 0.01792 17.01111 880.41515 -312.15022 0.01669 0.00000 0.00000 0.00000 + C 4.80400 0.07151 9.88208 0.07651 -0.03585 0.02881 380.60067 -436.50451 -981.89330 0.00249 0.00000 0.00000 0.00000 + C 7.73161 0.03991 10.43473 -0.06761 -0.00432 -0.01976 1174.06823 309.63405 431.54160 -0.00382 0.00000 0.00000 0.00000 + C 5.51864 1.27775 10.06975 0.03949 -0.00701 -0.00701 1167.84230 -651.34537 315.51544 0.01400 0.00000 0.00000 0.00000 + C 6.95567 1.26866 10.29139 0.02785 -0.00195 0.00419 194.68345 580.60350 370.36948 -0.03207 0.00000 0.00000 0.00000 + C 3.65517 2.39530 -0.11349 0.02568 0.04340 -0.01657 -553.22149 218.42457 -78.74019 -0.01471 0.00000 0.00000 0.00000 + C 6.50948 2.46563 -0.16363 -0.00120 -0.01211 -0.01953 -1150.25062 -348.56495 -249.05162 -0.00468 0.00000 0.00000 0.00000 + C 4.40868 3.70659 -0.23077 -0.06762 -0.06095 0.02232 -265.03458 197.93303 -198.40123 0.01044 0.00000 0.00000 0.00000 + C 5.76822 3.65828 -0.24985 0.06459 0.04880 0.00868 -239.17423 -165.45904 -709.81299 0.01014 0.00000 0.00000 0.00000 + C 4.86440 2.49973 9.92402 -0.01152 0.01451 -0.00019 120.69296 98.23118 638.96827 0.02013 0.00000 0.00000 0.00000 + C 7.72558 2.51615 10.33595 -0.03201 -0.02979 0.01518 430.85407 413.90644 -206.73852 0.01888 0.00000 0.00000 0.00000 + C 5.58325 3.73835 10.07970 -0.02371 0.00575 -0.01607 -145.89813 -90.01322 535.53121 -0.03007 0.00000 0.00000 0.00000 + C 6.99888 3.70710 10.31069 -0.00963 0.03891 0.00062 708.81507 103.45042 -840.30713 0.00959 0.00000 0.00000 0.00000 +32 +time= 133.000 (fs) Energy= -186.50568 (Hartree) Temperature= 408.813 (Given Temp.= 966.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.57019 -0.02753 -0.12817 -0.02957 -0.01250 0.00616 -857.96635 -795.86717 -996.65670 0.00321 0.00000 0.00000 0.00000 + C 2.25763 -0.10116 -0.01067 -0.00192 0.03214 0.00676 -971.02556 607.01225 -223.32415 0.00958 0.00000 0.00000 0.00000 + C 0.13964 1.16989 -0.07612 -0.00920 0.02571 -0.00054 376.21039 585.69654 1287.83110 -0.00148 0.00000 0.00000 0.00000 + C 1.55215 1.12967 -0.03609 -0.00453 0.02051 -0.00480 -835.55872 26.42890 -252.84393 0.00595 0.00000 0.00000 0.00000 + C 0.59371 0.01877 10.32454 0.00765 0.02579 -0.00376 73.66706 -131.60793 -903.97477 0.03159 0.00000 0.00000 0.00000 + C 3.44631 0.03331 9.85980 -0.07452 -0.00991 -0.00159 -35.60249 466.32301 353.41157 0.02481 0.00000 0.00000 0.00000 + C 1.23611 1.24747 10.13616 0.04436 0.03048 0.02134 -50.26675 -329.96666 90.49377 -0.00704 0.00000 0.00000 0.00000 + C 2.65477 1.22734 9.90539 0.03905 0.02535 -0.00870 99.36823 577.01194 511.06140 -0.00211 0.00000 0.00000 0.00000 + C -0.58458 2.45038 -0.11765 -0.01625 -0.05180 0.00423 296.00192 -404.42363 18.70412 -0.00992 0.00000 0.00000 0.00000 + C 2.23635 2.37643 -0.11291 0.00355 0.01316 0.03234 168.32285 -229.97256 209.74179 -0.00611 0.00000 0.00000 0.00000 + C 0.10207 3.62467 -0.03102 0.02571 0.04630 0.00121 -904.36016 32.43985 -732.42485 0.01540 0.00000 0.00000 0.00000 + C 1.53160 3.63639 0.08295 -0.00065 -0.04262 -0.03524 491.15211 27.37825 79.20119 -0.01256 0.00000 0.00000 0.00000 + C 0.61972 2.52419 10.43176 0.00045 -0.02395 -0.04739 -27.94017 -274.16843 892.17084 -0.01993 0.00000 0.00000 0.00000 + C 3.44384 2.44867 9.75281 -0.05230 0.03318 0.03878 329.94852 474.83616 -87.48455 -0.02745 0.00000 0.00000 0.00000 + C 1.32223 3.75545 10.22427 -0.00839 -0.03614 0.00580 -104.67840 -662.76404 -377.27558 0.01098 0.00000 0.00000 0.00000 + C 2.68121 3.73039 9.92733 0.06112 -0.02542 -0.01102 -457.93678 -125.25140 38.51888 -0.00902 0.00000 0.00000 0.00000 + C 3.66585 -0.03843 -0.07802 0.02872 0.01281 -0.01460 149.61461 295.93420 -170.63572 -0.00434 0.00000 0.00000 0.00000 + C 6.51467 0.02280 -0.21030 -0.00320 -0.03586 -0.00782 386.78484 -152.68125 1087.67268 -0.02304 0.00000 0.00000 0.00000 + C 4.42167 1.20548 -0.13722 -0.06952 -0.00277 -0.00589 -284.30723 -1091.75790 412.31612 0.00594 0.00000 0.00000 0.00000 + C 5.79211 1.24686 -0.26749 0.03539 -0.02334 0.02008 204.62812 872.12207 -244.47593 0.01701 0.00000 0.00000 0.00000 + C 4.81110 0.06554 9.87324 0.06984 -0.03061 0.03207 709.63054 -596.77042 -884.47228 0.00156 0.00000 0.00000 0.00000 + C 7.74080 0.04290 10.43833 -0.07608 -0.00518 -0.02224 918.95344 298.86965 359.17975 -0.00463 0.00000 0.00000 0.00000 + C 5.53225 1.27079 10.07269 0.02722 0.00131 -0.00950 1360.62490 -696.05238 293.75046 0.01206 0.00000 0.00000 0.00000 + C 6.95883 1.27452 10.29536 0.03218 -0.00695 0.00432 315.75296 586.15988 396.73693 -0.03015 0.00000 0.00000 0.00000 + C 3.65058 2.39935 -0.11499 0.03146 0.03362 -0.01588 -458.89368 405.16674 -149.83034 -0.01528 0.00000 0.00000 0.00000 + C 6.49766 2.46155 -0.16699 0.01405 -0.00419 -0.01906 -1182.45960 -407.47499 -336.52343 -0.00230 0.00000 0.00000 0.00000 + C 4.40314 3.70606 -0.23187 -0.06178 -0.06022 0.02135 -554.18362 -52.37011 -109.61917 0.01019 0.00000 0.00000 0.00000 + C 5.76848 3.65863 -0.25675 0.05776 0.04900 0.01123 25.34007 34.80304 -690.18379 0.00774 0.00000 0.00000 0.00000 + C 4.86515 2.50134 9.93056 -0.00689 0.00637 -0.00038 75.34708 161.26806 653.36158 0.01816 0.00000 0.00000 0.00000 + C 7.72865 2.51914 10.33447 -0.03345 -0.02955 0.01615 307.12182 299.05647 -148.01662 0.02153 0.00000 0.00000 0.00000 + C 5.58077 3.73767 10.08451 -0.01698 0.00488 -0.01807 -248.56421 -68.06639 481.05679 -0.02689 0.00000 0.00000 0.00000 + C 7.00574 3.70979 10.30212 -0.01309 0.04033 0.00359 685.27426 268.68824 -857.46715 0.00653 0.00000 0.00000 0.00000 +32 +time= 134.000 (fs) Energy= -186.51016 (Hartree) Temperature= 458.685 (Given Temp.= 965.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.58026 -0.03624 -0.13816 -0.01504 0.00237 0.01136 -1006.97866 -871.44036 -999.65641 0.00316 0.00000 0.00000 0.00000 + C 2.24756 -0.09356 -0.01268 0.00883 0.02450 0.00635 -1007.34279 759.48656 -201.34145 0.00763 0.00000 0.00000 0.00000 + C 0.14313 1.17699 -0.06289 -0.02364 0.01124 -0.00602 348.53191 710.55941 1323.14679 -0.00335 0.00000 0.00000 0.00000 + C 1.54336 1.13080 -0.03889 0.00349 0.02317 -0.00234 -878.86918 113.24554 -280.17863 0.01066 0.00000 0.00000 0.00000 + C 0.59479 0.01850 10.31508 0.01162 0.02079 -0.00166 107.87002 -27.23967 -945.87104 0.03251 0.00000 0.00000 0.00000 + C 3.44282 0.03770 9.86337 -0.06364 -0.01236 -0.00277 -349.23111 438.34006 357.14371 0.01996 0.00000 0.00000 0.00000 + C 1.23745 1.24535 10.13799 0.04561 0.03269 0.02126 134.33949 -211.67535 182.76941 -0.00684 0.00000 0.00000 0.00000 + C 2.65743 1.23434 9.91029 0.03775 0.02110 -0.00933 266.02797 700.11442 489.57569 -0.00109 0.00000 0.00000 0.00000 + C -0.58222 2.44404 -0.11727 -0.02315 -0.04486 0.00480 236.42907 -633.44864 37.13566 -0.01036 0.00000 0.00000 0.00000 + C 2.23823 2.37462 -0.10940 -0.00066 0.01668 0.03090 188.09334 -181.43123 351.65021 -0.00442 0.00000 0.00000 0.00000 + C 0.09385 3.62695 -0.03851 0.03386 0.03832 0.00228 -822.82785 227.62363 -748.50829 0.01522 0.00000 0.00000 0.00000 + C 1.53662 3.63488 0.08229 -0.01029 -0.03840 -0.03578 502.67217 -150.61172 -66.15859 -0.01512 0.00000 0.00000 0.00000 + C 0.61945 2.52036 10.43896 0.00133 -0.02369 -0.04935 -26.88788 -382.59648 719.46504 -0.01960 0.00000 0.00000 0.00000 + C 3.44504 2.45495 9.75354 -0.05017 0.02957 0.03991 120.11734 627.84344 72.77353 -0.02551 0.00000 0.00000 0.00000 + C 1.32080 3.74711 10.22063 -0.00948 -0.02979 0.00662 -142.95393 -833.59376 -363.77656 0.01018 0.00000 0.00000 0.00000 + C 2.67906 3.72803 9.92726 0.06337 -0.01995 -0.01106 -214.89497 -235.51179 -6.44535 -0.00687 0.00000 0.00000 0.00000 + C 3.66860 -0.03485 -0.08039 0.01558 0.00728 -0.01287 274.40690 358.26762 -236.70295 -0.00204 0.00000 0.00000 0.00000 + C 6.51851 0.01973 -0.19944 -0.01162 -0.03060 -0.01357 384.56386 -307.51240 1086.62986 -0.02028 0.00000 0.00000 0.00000 + C 4.41582 1.19413 -0.13322 -0.05812 0.01359 -0.00870 -584.19919 -1135.11045 399.75426 0.00356 0.00000 0.00000 0.00000 + C 5.79570 1.25485 -0.26916 0.02105 -0.04047 0.02216 359.00921 799.58082 -167.20603 0.01623 0.00000 0.00000 0.00000 + C 4.82133 0.05812 9.86548 0.05703 -0.02354 0.03473 1023.17853 -742.51627 -775.52198 -0.00005 0.00000 0.00000 0.00000 + C 7.74707 0.04576 10.44109 -0.07970 -0.00558 -0.02445 626.50330 285.85681 276.46486 -0.00486 0.00000 0.00000 0.00000 + C 5.54739 1.26368 10.07532 0.01390 0.00931 -0.01183 1514.32987 -710.79885 262.58033 0.00997 0.00000 0.00000 0.00000 + C 6.96343 1.28026 10.29962 0.03467 -0.01149 0.00425 459.89036 574.04715 426.54267 -0.02678 0.00000 0.00000 0.00000 + C 3.64718 2.40493 -0.11720 0.03466 0.02259 -0.01457 -340.27698 557.97365 -220.67709 -0.01495 0.00000 0.00000 0.00000 + C 6.48608 2.45718 -0.17125 0.02924 0.00498 -0.01806 -1157.93364 -436.90223 -426.13374 0.00133 0.00000 0.00000 0.00000 + C 4.39485 3.70300 -0.23210 -0.04988 -0.05666 0.01979 -829.46421 -306.48783 -23.12677 0.00873 0.00000 0.00000 0.00000 + C 5.77116 3.66105 -0.26339 0.04573 0.04617 0.01375 268.31857 241.34784 -663.00751 0.00399 0.00000 0.00000 0.00000 + C 4.86564 2.50327 9.93727 -0.00297 -0.00210 -0.00077 48.59622 192.68389 670.90814 0.01494 0.00000 0.00000 0.00000 + C 7.73041 2.52098 10.33363 -0.03338 -0.02719 0.01688 175.72694 183.79785 -84.42876 0.02296 0.00000 0.00000 0.00000 + C 5.57750 3.73717 10.08870 -0.00914 0.00349 -0.01954 -327.02524 -49.57313 419.38083 -0.02202 0.00000 0.00000 0.00000 + C 7.01224 3.71424 10.29345 -0.01666 0.03875 0.00649 650.28056 445.68146 -867.17983 0.00310 0.00000 0.00000 0.00000 +32 +time= 135.000 (fs) Energy= -186.51452 (Hartree) Temperature= 522.314 (Given Temp.= 964.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59131 -0.04515 -0.14802 0.00095 0.01641 0.01673 -1104.55808 -891.15229 -985.79155 0.00349 0.00000 0.00000 0.00000 + C 2.23751 -0.08468 -0.01450 0.01875 0.01492 0.00574 -1004.55073 888.36899 -181.33083 0.00487 0.00000 0.00000 0.00000 + C 0.14574 1.18481 -0.04946 -0.03735 -0.00323 -0.01163 260.97411 782.04580 1343.04595 -0.00472 0.00000 0.00000 0.00000 + C 1.53442 1.13295 -0.04189 0.01200 0.02541 0.00021 -894.15902 214.55399 -299.41343 0.01514 0.00000 0.00000 0.00000 + C 0.59640 0.01909 10.30523 0.01398 0.01464 0.00068 160.39821 59.27778 -984.91771 0.03134 0.00000 0.00000 0.00000 + C 3.43653 0.04171 9.86694 -0.04712 -0.01431 -0.00420 -628.76181 401.32854 357.81525 0.01377 0.00000 0.00000 0.00000 + C 1.24076 1.24454 10.14077 0.04565 0.03288 0.02070 330.66944 -81.42916 278.54269 -0.00585 0.00000 0.00000 0.00000 + C 2.66177 1.24246 9.91496 0.03434 0.01606 -0.00944 433.78568 812.70382 467.18743 0.00019 0.00000 0.00000 0.00000 + C -0.58074 2.43561 -0.11669 -0.02765 -0.03319 0.00527 147.09430 -843.64428 58.71770 -0.01072 0.00000 0.00000 0.00000 + C 2.24014 2.37344 -0.10446 -0.00441 0.01945 0.02868 191.72071 -117.46196 493.69576 -0.00257 0.00000 0.00000 0.00000 + C 0.08676 3.63091 -0.04615 0.03923 0.02602 0.00310 -708.49184 396.51861 -764.26218 0.01388 0.00000 0.00000 0.00000 + C 1.54139 3.63171 0.08011 -0.01854 -0.03058 -0.03573 476.48179 -317.19308 -218.72421 -0.01702 0.00000 0.00000 0.00000 + C 0.61923 2.51541 10.44432 0.00121 -0.02226 -0.05041 -22.23496 -495.22021 536.60522 -0.01819 0.00000 0.00000 0.00000 + C 3.44417 2.46269 9.75597 -0.04408 0.02466 0.04037 -86.78355 773.56436 243.23583 -0.02279 0.00000 0.00000 0.00000 + C 1.31892 3.73724 10.21715 -0.00921 -0.02149 0.00676 -187.71373 -987.23817 -348.15598 0.00884 0.00000 0.00000 0.00000 + C 2.67950 3.72476 9.92673 0.06063 -0.01347 -0.01003 44.25086 -327.41432 -53.00020 -0.00389 0.00000 0.00000 0.00000 + C 3.67209 -0.03084 -0.08338 0.00015 -0.00014 -0.01081 349.22694 401.09238 -298.72700 0.00095 0.00000 0.00000 0.00000 + C 6.52200 0.01526 -0.18877 -0.02042 -0.02407 -0.01899 348.76984 -446.65883 1066.71247 -0.01633 0.00000 0.00000 0.00000 + C 4.40734 1.18297 -0.12945 -0.04144 0.03047 -0.01181 -848.49714 -1116.61987 376.94529 0.00119 0.00000 0.00000 0.00000 + C 5.80030 1.26142 -0.26996 0.00373 -0.05710 0.02404 459.73637 656.66537 -79.57703 0.01445 0.00000 0.00000 0.00000 + C 4.83431 0.04945 9.85893 0.03975 -0.01449 0.03671 1297.82564 -866.76845 -655.76381 -0.00199 0.00000 0.00000 0.00000 + C 7.75019 0.04848 10.44292 -0.07787 -0.00549 -0.02647 312.69780 272.13755 183.21311 -0.00454 0.00000 0.00000 0.00000 + C 5.56363 1.25672 10.07754 0.00014 0.01642 -0.01383 1624.31114 -695.84073 221.94503 0.00766 0.00000 0.00000 0.00000 + C 6.96964 1.28572 10.30421 0.03490 -0.01550 0.00391 621.33267 545.29645 459.08375 -0.02210 0.00000 0.00000 0.00000 + C 3.64512 2.41165 -0.12009 0.03489 0.01054 -0.01264 -206.13325 671.97383 -289.30742 -0.01385 0.00000 0.00000 0.00000 + C 6.47533 2.45288 -0.17642 0.04345 0.01471 -0.01661 -1074.42977 -430.81099 -516.41584 0.00572 0.00000 0.00000 0.00000 + C 4.38417 3.69745 -0.23150 -0.03334 -0.04985 0.01769 -1067.48239 -555.17531 59.43800 0.00626 0.00000 0.00000 0.00000 + C 5.77586 3.66548 -0.26966 0.02998 0.04012 0.01620 469.71848 443.72738 -627.62932 -0.00074 0.00000 0.00000 0.00000 + C 4.86602 2.50517 9.94417 0.00001 -0.01025 -0.00148 37.74748 190.40765 690.67598 0.01060 0.00000 0.00000 0.00000 + C 7.73083 2.52173 10.33346 -0.03157 -0.02271 0.01733 41.34440 75.75800 -16.18656 0.02308 0.00000 0.00000 0.00000 + C 5.57373 3.73681 10.09222 -0.00045 0.00133 -0.02048 -376.63317 -36.58751 351.63197 -0.01561 0.00000 0.00000 0.00000 + C 7.01826 3.72048 10.28475 -0.02021 0.03406 0.00925 602.34359 623.79466 -869.28835 -0.00053 0.00000 0.00000 0.00000 +32 +time= 136.000 (fs) Energy= -186.51682 (Hartree) Temperature= 587.641 (Given Temp.= 963.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.60274 -0.05371 -0.15755 0.01742 0.02868 0.02192 -1143.03913 -856.25817 -953.05393 0.00404 0.00000 0.00000 0.00000 + C 2.22787 -0.07482 -0.01613 0.02721 0.00395 0.00495 -964.17994 985.42754 -163.95401 0.00156 0.00000 0.00000 0.00000 + C 0.14688 1.19280 -0.03600 -0.04890 -0.01702 -0.01707 113.60931 798.53618 1345.85670 -0.00546 0.00000 0.00000 0.00000 + C 1.52564 1.13625 -0.04499 0.02022 0.02690 0.00285 -878.00647 329.87511 -309.86827 0.01893 0.00000 0.00000 0.00000 + C 0.59865 0.02033 10.29503 0.01442 0.00794 0.00332 225.48088 123.24127 -1019.79141 0.02805 0.00000 0.00000 0.00000 + C 3.42801 0.04527 9.87048 -0.02716 -0.01583 -0.00584 -851.51753 356.48087 354.01820 0.00657 0.00000 0.00000 0.00000 + C 1.24611 1.24508 10.14454 0.04434 0.03082 0.01965 535.75398 53.98666 376.62622 -0.00415 0.00000 0.00000 0.00000 + C 2.66772 1.25158 9.91941 0.02909 0.01033 -0.00903 595.18560 911.63475 445.54668 0.00157 0.00000 0.00000 0.00000 + C -0.58038 2.42545 -0.11585 -0.03024 -0.01751 0.00551 36.20701 -1015.93785 83.34969 -0.01071 0.00000 0.00000 0.00000 + C 2.24195 2.37304 -0.09812 -0.00749 0.02130 0.02573 180.51209 -39.99573 633.71829 -0.00075 0.00000 0.00000 0.00000 + C 0.08106 3.63613 -0.05395 0.04216 0.01069 0.00378 -570.41739 521.42941 -780.43565 0.01149 0.00000 0.00000 0.00000 + C 1.54555 3.62713 0.07633 -0.02535 -0.01971 -0.03500 416.68736 -458.26366 -377.56572 -0.01822 0.00000 0.00000 0.00000 + C 0.61905 2.50933 10.44777 0.00013 -0.01960 -0.05057 -18.00928 -608.07466 344.96375 -0.01576 0.00000 0.00000 0.00000 + C 3.44141 2.47176 9.76020 -0.03413 0.01830 0.04008 -275.90709 907.22973 422.87857 -0.01926 0.00000 0.00000 0.00000 + C 1.31658 3.72608 10.21382 -0.00733 -0.01167 0.00616 -233.77370 -1115.77700 -332.90954 0.00706 0.00000 0.00000 0.00000 + C 2.68252 3.72079 9.92576 0.05293 -0.00595 -0.00800 301.43873 -396.75402 -97.12729 -0.00035 0.00000 0.00000 0.00000 + C 3.67572 -0.02668 -0.08693 -0.01641 -0.00940 -0.00854 363.27919 415.92745 -355.59525 0.00430 0.00000 0.00000 0.00000 + C 6.52476 0.00961 -0.17849 -0.02903 -0.01638 -0.02383 276.13215 -565.24383 1027.85078 -0.01136 0.00000 0.00000 0.00000 + C 4.39678 1.17266 -0.12603 -0.02143 0.04701 -0.01500 -1055.75329 -1031.16843 341.82184 -0.00086 0.00000 0.00000 0.00000 + C 5.80523 1.26583 -0.26977 -0.01422 -0.07128 0.02560 493.13879 441.29619 18.81071 0.01175 0.00000 0.00000 0.00000 + C 4.84946 0.03984 9.85366 0.01997 -0.00345 0.03796 1515.22884 -961.17393 -526.13803 -0.00389 0.00000 0.00000 0.00000 + C 7.75016 0.05108 10.44371 -0.07039 -0.00495 -0.02822 -3.42030 259.47243 78.88070 -0.00373 0.00000 0.00000 0.00000 + C 5.58051 1.25019 10.07926 -0.01333 0.02229 -0.01539 1687.35646 -653.41306 172.36122 0.00499 0.00000 0.00000 0.00000 + C 6.97757 1.29072 10.30915 0.03244 -0.01898 0.00323 792.28410 500.93917 493.38562 -0.01627 0.00000 0.00000 0.00000 + C 3.64445 2.41907 -0.12363 0.03201 -0.00249 -0.01014 -67.04797 742.24416 -353.56061 -0.01206 0.00000 0.00000 0.00000 + C 6.46601 2.44902 -0.18248 0.05557 0.02378 -0.01482 -932.67283 -385.36419 -606.12680 0.01012 0.00000 0.00000 0.00000 + C 4.37168 3.68958 -0.23014 -0.01393 -0.03928 0.01512 -1249.06090 -786.59428 136.43572 0.00313 0.00000 0.00000 0.00000 + C 5.78200 3.67178 -0.27549 0.01234 0.03070 0.01844 614.11338 629.85886 -583.35952 -0.00591 0.00000 0.00000 0.00000 + C 4.86641 2.50672 9.95128 0.00200 -0.01750 -0.00248 39.21214 154.54602 711.15358 0.00533 0.00000 0.00000 0.00000 + C 7.72992 2.52156 10.33403 -0.02794 -0.01639 0.01749 -90.11387 -17.01458 56.39260 0.02191 0.00000 0.00000 0.00000 + C 5.56980 3.73648 10.09501 0.00884 -0.00177 -0.02077 -393.04589 -32.39402 279.02438 -0.00795 0.00000 0.00000 0.00000 + C 7.02366 3.72839 10.27612 -0.02371 0.02641 0.01188 540.34556 791.30162 -863.58923 -0.00411 0.00000 0.00000 0.00000 +32 +time= 137.000 (fs) Energy= -186.51566 (Hartree) Temperature= 643.191 (Given Temp.= 962.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.61391 -0.06143 -0.16656 0.03326 0.03846 0.02676 -1117.77978 -771.35948 -900.62441 0.00449 0.00000 0.00000 0.00000 + C 2.21897 -0.06439 -0.01763 0.03390 -0.00758 0.00390 -890.02713 1043.73767 -149.83190 -0.00196 0.00000 0.00000 0.00000 + C 0.14600 1.20040 -0.02269 -0.05691 -0.02979 -0.02207 -88.07114 760.40885 1330.75426 -0.00563 0.00000 0.00000 0.00000 + C 1.51734 1.14082 -0.04809 0.02722 0.02740 0.00555 -829.75218 457.40160 -310.78698 0.02169 0.00000 0.00000 0.00000 + C 0.60161 0.02195 10.28455 0.01301 0.00125 0.00625 295.86455 161.95898 -1048.71699 0.02275 0.00000 0.00000 0.00000 + C 3.41799 0.04832 9.87393 -0.00596 -0.01680 -0.00757 -1002.17322 304.70160 344.43658 -0.00123 0.00000 0.00000 0.00000 + C 1.25357 1.24694 10.14929 0.04155 0.02640 0.01814 745.58439 186.38657 475.62577 -0.00192 0.00000 0.00000 0.00000 + C 2.67515 1.26152 9.92368 0.02236 0.00401 -0.00815 743.11403 993.77875 426.38037 0.00294 0.00000 0.00000 0.00000 + C -0.58128 2.41412 -0.11475 -0.03158 0.00087 0.00534 -89.92533 -1132.76030 110.27098 -0.00996 0.00000 0.00000 0.00000 + C 2.24351 2.37352 -0.09043 -0.00975 0.02214 0.02204 156.51844 48.25957 769.26269 0.00087 0.00000 0.00000 0.00000 + C 0.07689 3.64201 -0.06193 0.04307 -0.00590 0.00435 -416.51645 588.58663 -797.30901 0.00828 0.00000 0.00000 0.00000 + C 1.54883 3.62152 0.07092 -0.03080 -0.00655 -0.03358 327.23627 -560.81833 -541.12683 -0.01864 0.00000 0.00000 0.00000 + C 0.61887 2.50216 10.44923 -0.00174 -0.01562 -0.04984 -18.22146 -716.49665 146.15190 -0.01243 0.00000 0.00000 0.00000 + C 3.43709 2.48199 9.76630 -0.02069 0.01027 0.03897 -431.68131 1022.82717 610.10537 -0.01493 0.00000 0.00000 0.00000 + C 1.31383 3.71396 10.21061 -0.00397 -0.00071 0.00494 -274.62582 -1212.15698 -320.83242 0.00495 0.00000 0.00000 0.00000 + C 2.68789 3.71641 9.92441 0.04072 0.00277 -0.00505 537.61981 -438.61411 -134.87662 0.00355 0.00000 0.00000 0.00000 + C 3.67882 -0.02274 -0.09100 -0.03275 -0.01986 -0.00621 309.32247 393.83324 -406.55274 0.00755 0.00000 0.00000 0.00000 + C 6.52641 0.00302 -0.16878 -0.03664 -0.00771 -0.02787 165.20829 -658.26483 970.80878 -0.00548 0.00000 0.00000 0.00000 + C 4.38487 1.16389 -0.12310 -0.00026 0.06206 -0.01793 -1190.85841 -876.25501 293.08761 -0.00241 0.00000 0.00000 0.00000 + C 5.80977 1.26742 -0.26849 -0.03048 -0.08095 0.02679 453.93843 158.99443 127.82179 0.00822 0.00000 0.00000 0.00000 + C 4.86610 0.02967 9.84978 -0.00039 0.00932 0.03842 1663.51518 -1016.33835 -387.96584 -0.00552 0.00000 0.00000 0.00000 + C 7.74715 0.05357 10.44334 -0.05766 -0.00398 -0.02968 -300.75549 249.54769 -36.78437 -0.00249 0.00000 0.00000 0.00000 + C 5.59753 1.24432 10.08041 -0.02597 0.02677 -0.01643 1702.32380 -586.89010 114.81074 0.00182 0.00000 0.00000 0.00000 + C 6.98719 1.29514 10.31443 0.02694 -0.02177 0.00212 962.70076 441.97281 528.00986 -0.00951 0.00000 0.00000 0.00000 + C 3.64510 2.42670 -0.12774 0.02605 -0.01641 -0.00711 65.25925 763.07415 -411.16869 -0.00964 0.00000 0.00000 0.00000 + C 6.45863 2.44601 -0.18942 0.06442 0.03059 -0.01280 -737.47790 -301.24551 -694.14964 0.01367 0.00000 0.00000 0.00000 + C 4.35808 3.67972 -0.22808 0.00672 -0.02472 0.01214 -1360.62870 -985.63950 206.17104 -0.00016 0.00000 0.00000 0.00000 + C 5.78892 3.67964 -0.28080 -0.00558 0.01793 0.02034 692.13098 786.07541 -530.02503 -0.01088 0.00000 0.00000 0.00000 + C 4.86690 2.50759 9.95859 0.00318 -0.02345 -0.00372 49.30991 87.19753 730.83749 -0.00069 0.00000 0.00000 0.00000 + C 7.72781 2.52069 10.33536 -0.02244 -0.00859 0.01732 -211.87671 -86.92446 132.75752 0.01956 0.00000 0.00000 0.00000 + C 5.56608 3.73607 10.09704 0.01834 -0.00590 -0.02044 -372.33072 -41.21403 203.25642 0.00058 0.00000 0.00000 0.00000 + C 7.02830 3.73776 10.26762 -0.02712 0.01607 0.01426 463.05519 936.23498 -849.79772 -0.00744 0.00000 0.00000 0.00000 +32 +time= 138.000 (fs) Energy= -186.51052 (Hartree) Temperature= 681.471 (Given Temp.= 961.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.62419 -0.06787 -0.17484 0.04727 0.04549 0.03097 -1028.00060 -643.81371 -828.33842 0.00451 0.00000 0.00000 0.00000 + C 2.21110 -0.05380 -0.01903 0.03860 -0.01875 0.00259 -787.17575 1059.18507 -140.03571 -0.00527 0.00000 0.00000 0.00000 + C 0.14267 1.20709 -0.00971 -0.06035 -0.04135 -0.02651 -332.72790 669.03567 1298.06052 -0.00545 0.00000 0.00000 0.00000 + C 1.50982 1.14676 -0.05111 0.03209 0.02656 0.00827 -752.41921 594.07078 -301.32941 0.02310 0.00000 0.00000 0.00000 + C 0.60525 0.02369 10.27385 0.01021 -0.00492 0.00941 364.32684 174.60125 -1069.87984 0.01574 0.00000 0.00000 0.00000 + C 3.40726 0.05080 9.87721 0.01478 -0.01700 -0.00919 -1072.95895 247.51337 328.21449 -0.00924 0.00000 0.00000 0.00000 + C 1.26312 1.25001 10.15504 0.03719 0.01969 0.01610 955.20433 306.48295 574.07078 0.00063 0.00000 0.00000 0.00000 + C 2.68387 1.27208 9.92779 0.01472 -0.00290 -0.00688 871.47133 1055.96249 411.43170 0.00427 0.00000 0.00000 0.00000 + C -0.58356 2.40231 -0.11337 -0.03216 0.02046 0.00474 -227.56592 -1180.61702 137.99817 -0.00811 0.00000 0.00000 0.00000 + C 2.24474 2.37496 -0.08146 -0.01111 0.02187 0.01765 122.41687 144.07592 897.55776 0.00214 0.00000 0.00000 0.00000 + C 0.07436 3.64792 -0.07008 0.04228 -0.02187 0.00484 -253.32652 590.40976 -815.07451 0.00457 0.00000 0.00000 0.00000 + C 1.55095 3.61538 0.06384 -0.03487 0.00791 -0.03141 211.89204 -614.03049 -707.64025 -0.01826 0.00000 0.00000 0.00000 + C 0.61860 2.49401 10.44866 -0.00412 -0.01028 -0.04822 -26.40058 -815.12695 -57.83989 -0.00840 0.00000 0.00000 0.00000 + C 3.43171 2.49311 9.77433 -0.00434 0.00038 0.03700 -538.82751 1112.76842 802.76664 -0.00985 0.00000 0.00000 0.00000 + C 1.31080 3.70126 10.20747 0.00047 0.01083 0.00320 -303.90593 -1270.30392 -314.41896 0.00259 0.00000 0.00000 0.00000 + C 2.69524 3.71194 9.92279 0.02486 0.01271 -0.00140 734.25102 -446.87909 -162.26424 0.00762 0.00000 0.00000 0.00000 + C 3.68067 -0.01946 -0.09551 -0.04739 -0.03028 -0.00390 184.89974 327.78538 -451.21729 0.01025 0.00000 0.00000 0.00000 + C 6.52659 -0.00418 -0.15981 -0.04213 0.00172 -0.03090 17.77155 -720.81618 897.23608 0.00119 0.00000 0.00000 0.00000 + C 4.37241 1.15736 -0.12080 0.02010 0.07392 -0.02036 -1246.15004 -653.71463 230.72358 -0.00348 0.00000 0.00000 0.00000 + C 5.81322 1.26566 -0.26602 -0.04329 -0.08402 0.02756 345.68862 -176.08345 247.03076 0.00393 0.00000 0.00000 0.00000 + C 4.88347 0.01944 9.84735 -0.01995 0.02322 0.03798 1737.56045 -1023.16253 -243.04678 -0.00682 0.00000 0.00000 0.00000 + C 7.74157 0.05601 10.44170 -0.04053 -0.00274 -0.03072 -558.27792 244.05482 -163.86827 -0.00084 0.00000 0.00000 0.00000 + C 5.61423 1.23931 10.08091 -0.03724 0.02980 -0.01686 1669.92840 -500.40361 50.65160 -0.00181 0.00000 0.00000 0.00000 + C 6.99840 1.29884 10.32004 0.01830 -0.02374 0.00054 1120.39034 370.03265 561.10144 -0.00208 0.00000 0.00000 0.00000 + C 3.64688 2.43399 -0.13234 0.01737 -0.03099 -0.00364 178.39455 728.40880 -459.83332 -0.00657 0.00000 0.00000 0.00000 + C 6.45365 2.44415 -0.19722 0.06887 0.03351 -0.01071 -498.64638 -185.62047 -779.74633 0.01562 0.00000 0.00000 0.00000 + C 4.34414 3.66837 -0.22541 0.02715 -0.00639 0.00895 -1394.11326 -1135.01268 267.00341 -0.00310 0.00000 0.00000 0.00000 + C 5.79592 3.68862 -0.28548 -0.02251 0.00216 0.02174 700.02005 897.64103 -468.02646 -0.01507 0.00000 0.00000 0.00000 + C 4.86755 2.50751 9.96608 0.00384 -0.02771 -0.00506 64.98146 -7.99065 748.47238 -0.00724 0.00000 0.00000 0.00000 + C 7.72464 2.51942 10.33748 -0.01530 0.00013 0.01672 -316.42728 -127.19594 212.13471 0.01622 0.00000 0.00000 0.00000 + C 5.56296 3.73539 10.09830 0.02756 -0.01095 -0.01950 -311.71161 -68.02334 126.16065 0.00955 0.00000 0.00000 0.00000 + C 7.03199 3.74822 10.25934 -0.03039 0.00351 0.01639 369.43777 1046.76634 -828.05500 -0.01035 0.00000 0.00000 0.00000 +32 +time= 139.000 (fs) Energy= -186.50194 (Hartree) Temperature= 700.945 (Given Temp.= 960.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.63297 -0.07269 -0.18221 0.05836 0.04965 0.03451 -877.56453 -482.32846 -737.17184 0.00375 0.00000 0.00000 0.00000 + C 2.20448 -0.04348 -0.02039 0.04113 -0.02867 0.00098 -661.80359 1031.04703 -135.75285 -0.00805 0.00000 0.00000 0.00000 + C 0.13662 1.21236 0.00277 -0.05869 -0.05145 -0.03036 -604.36203 526.30683 1248.67112 -0.00513 0.00000 0.00000 0.00000 + C 1.50329 1.15412 -0.05392 0.03422 0.02426 0.01112 -652.91012 735.29685 -280.80017 0.02297 0.00000 0.00000 0.00000 + C 0.60950 0.02531 10.26303 0.00665 -0.01021 0.01271 425.19847 162.23732 -1081.71210 0.00745 0.00000 0.00000 0.00000 + C 3.39664 0.05267 9.88026 0.03394 -0.01620 -0.01061 -1062.26735 187.49045 305.27414 -0.01704 0.00000 0.00000 0.00000 + C 1.27471 1.25405 10.16174 0.03126 0.01099 0.01357 1158.87578 404.68296 670.10295 0.00322 0.00000 0.00000 0.00000 + C 2.69363 1.28302 9.93181 0.00663 -0.01023 -0.00526 975.94889 1094.75636 402.29719 0.00557 0.00000 0.00000 0.00000 + C -0.58731 2.39080 -0.11172 -0.03224 0.03964 0.00358 -374.75160 -1151.09367 164.80701 -0.00494 0.00000 0.00000 0.00000 + C 2.24555 2.37740 -0.07130 -0.01170 0.02060 0.01268 81.29865 243.65902 1015.80735 0.00298 0.00000 0.00000 0.00000 + C 0.07349 3.65318 -0.07842 0.03986 -0.03555 0.00528 -86.53510 526.36675 -833.93602 0.00073 0.00000 0.00000 0.00000 + C 1.55169 3.60928 0.05509 -0.03756 0.02254 -0.02854 74.49140 -610.24675 -874.81223 -0.01706 0.00000 0.00000 0.00000 + C 0.61815 2.48503 10.44601 -0.00666 -0.00366 -0.04578 -45.10468 -898.07794 -264.75808 -0.00395 0.00000 0.00000 0.00000 + C 3.42587 2.50480 9.78431 0.01408 -0.01130 0.03421 -583.25816 1168.18701 998.36199 -0.00414 0.00000 0.00000 0.00000 + C 1.30763 3.68840 10.20431 0.00546 0.02248 0.00113 -316.62966 -1285.88266 -315.99608 0.00004 0.00000 0.00000 0.00000 + C 2.70399 3.70779 9.92103 0.00647 0.02380 0.00272 875.02814 -414.68377 -175.93872 0.01169 0.00000 0.00000 0.00000 + C 3.68060 -0.01731 -0.10040 -0.05882 -0.03884 -0.00170 -6.84167 215.41110 -489.49535 0.01199 0.00000 0.00000 0.00000 + C 6.52499 -0.01167 -0.15171 -0.04439 0.01153 -0.03284 -159.78524 -748.38262 809.85157 0.00844 0.00000 0.00000 0.00000 + C 4.36020 1.15363 -0.11924 0.03784 0.08069 -0.02218 -1221.30304 -372.31806 155.74289 -0.00426 0.00000 0.00000 0.00000 + C 5.81501 1.26026 -0.26226 -0.05166 -0.07926 0.02775 179.09573 -540.37731 375.77525 -0.00091 0.00000 0.00000 0.00000 + C 4.90084 0.00970 9.84642 -0.03767 0.03728 0.03674 1737.14111 -974.33370 -93.90588 -0.00788 0.00000 0.00000 0.00000 + C 7.73400 0.05845 10.43869 -0.02020 -0.00142 -0.03123 -756.89440 244.27537 -301.80000 0.00119 0.00000 0.00000 0.00000 + C 5.63016 1.23533 10.08073 -0.04670 0.03138 -0.01656 1593.00900 -398.42788 -18.21442 -0.00572 0.00000 0.00000 0.00000 + C 7.01092 1.30172 10.32595 0.00669 -0.02467 -0.00155 1252.08075 287.41179 590.59155 0.00566 0.00000 0.00000 0.00000 + C 3.64949 2.44031 -0.13731 0.00654 -0.04568 0.00016 260.55578 632.41714 -497.38761 -0.00272 0.00000 0.00000 0.00000 + C 6.45133 2.44363 -0.20585 0.06837 0.03152 -0.00850 -231.12344 -52.68418 -862.72856 0.01548 0.00000 0.00000 0.00000 + C 4.33067 3.65621 -0.22223 0.04621 0.01484 0.00563 -1346.56374 -1216.97176 317.88358 -0.00527 0.00000 0.00000 0.00000 + C 5.80230 3.69812 -0.28946 -0.03751 -0.01584 0.02248 638.55167 950.19288 -398.52228 -0.01802 0.00000 0.00000 0.00000 + C 4.86840 2.50625 9.97371 0.00436 -0.03011 -0.00642 84.39260 -125.71309 763.33639 -0.01402 0.00000 0.00000 0.00000 + C 7.72068 2.51809 10.34041 -0.00678 0.00909 0.01573 -396.51362 -132.79039 293.27466 0.01217 0.00000 0.00000 0.00000 + C 5.56086 3.73421 10.09880 0.03590 -0.01650 -0.01807 -210.06901 -117.68949 49.76995 0.01846 0.00000 0.00000 0.00000 + C 7.03458 3.75935 10.25135 -0.03337 -0.01063 0.01821 258.61304 1112.26289 -798.61542 -0.01270 0.00000 0.00000 0.00000 +32 +time= 140.000 (fs) Energy= -186.49129 (Hartree) Temperature= 706.373 (Given Temp.= 959.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.63972 -0.07565 -0.18850 0.06546 0.05097 0.03738 -674.90136 -296.42019 -628.42792 0.00203 0.00000 0.00000 0.00000 + C 2.19927 -0.03386 -0.02178 0.04136 -0.03660 -0.00090 -521.20783 962.12749 -138.46889 -0.01001 0.00000 0.00000 0.00000 + C 0.12778 1.21571 0.01461 -0.05208 -0.05956 -0.03369 -884.05418 335.00180 1183.74762 -0.00487 0.00000 0.00000 0.00000 + C 1.49788 1.16287 -0.05640 0.03339 0.02022 0.01409 -541.14290 875.70055 -247.92424 0.02129 0.00000 0.00000 0.00000 + C 0.61426 0.02659 10.25220 0.00301 -0.01443 0.01602 475.10927 127.20580 -1082.98577 -0.00156 0.00000 0.00000 0.00000 + C 3.38691 0.05396 9.88302 0.05081 -0.01419 -0.01169 -972.58738 128.38148 275.95043 -0.02421 0.00000 0.00000 0.00000 + C 1.28822 1.25877 10.16936 0.02382 0.00082 0.01056 1350.58673 471.93471 761.89286 0.00559 0.00000 0.00000 0.00000 + C 2.70416 1.29410 9.93582 -0.00121 -0.01791 -0.00338 1053.88943 1107.26088 400.59360 0.00685 0.00000 0.00000 0.00000 + C -0.59261 2.38038 -0.10984 -0.03157 0.05690 0.00196 -530.59556 -1041.77370 188.45908 -0.00046 0.00000 0.00000 0.00000 + C 2.24591 2.38083 -0.06008 -0.01169 0.01842 0.00724 35.85956 343.42209 1121.47152 0.00343 0.00000 0.00000 0.00000 + C 0.07427 3.65720 -0.08696 0.03584 -0.04576 0.00564 78.04936 402.49428 -854.07393 -0.00293 0.00000 0.00000 0.00000 + C 1.55088 3.60382 0.04469 -0.03870 0.03621 -0.02506 -80.96114 -545.83960 -1040.40945 -0.01510 0.00000 0.00000 0.00000 + C 0.61739 2.47544 10.44129 -0.00889 0.00410 -0.04263 -75.64595 -959.46702 -472.34363 0.00062 0.00000 0.00000 0.00000 + C 3.42034 2.51660 9.79625 0.03334 -0.02435 0.03068 -553.34649 1179.91607 1194.41525 0.00196 0.00000 0.00000 0.00000 + C 1.30453 3.67584 10.20103 0.01038 0.03368 -0.00108 -309.64273 -1256.23336 -327.29299 -0.00263 0.00000 0.00000 0.00000 + C 2.71346 3.70444 9.91930 -0.01290 0.03542 0.00695 947.11946 -334.95768 -173.33884 0.01559 0.00000 0.00000 0.00000 + C 3.67803 -0.01669 -0.10562 -0.06562 -0.04362 0.00043 -256.60243 61.72814 -521.62397 0.01244 0.00000 0.00000 0.00000 + C 6.52143 -0.01904 -0.14459 -0.04252 0.02116 -0.03378 -356.15041 -737.69670 711.98631 0.01595 0.00000 0.00000 0.00000 + C 4.34897 1.15314 -0.11854 0.05146 0.08060 -0.02327 -1123.22193 -49.22182 69.71581 -0.00495 0.00000 0.00000 0.00000 + C 5.81471 1.25122 -0.25714 -0.05537 -0.06664 0.02723 -30.82345 -904.02805 512.67872 -0.00593 0.00000 0.00000 0.00000 + C 4.91750 0.00104 9.84699 -0.05285 0.05019 0.03484 1666.09423 -866.02710 57.13044 -0.00887 0.00000 0.00000 0.00000 + C 7.72519 0.06096 10.43419 0.00178 -0.00036 -0.03113 -881.19957 250.70195 -449.58175 0.00354 0.00000 0.00000 0.00000 + C 5.64492 1.23247 10.07984 -0.05414 0.03168 -0.01553 1476.30686 -285.73521 -89.30130 -0.00962 0.00000 0.00000 0.00000 + C 7.02436 1.30369 10.33209 -0.00736 -0.02431 -0.00409 1344.34829 197.46484 614.22281 0.01325 0.00000 0.00000 0.00000 + C 3.65250 2.44502 -0.14253 -0.00537 -0.05922 0.00405 301.56843 471.02455 -522.05085 0.00190 0.00000 0.00000 0.00000 + C 6.45180 2.44441 -0.21527 0.06268 0.02468 -0.00607 46.98084 78.25200 -942.76662 0.01318 0.00000 0.00000 0.00000 + C 4.31848 3.64404 -0.21865 0.06285 0.03724 0.00237 -1219.35117 -1216.17219 358.04135 -0.00646 0.00000 0.00000 0.00000 + C 5.80742 3.70743 -0.29270 -0.05009 -0.03501 0.02256 512.08409 931.50987 -323.47451 -0.01950 0.00000 0.00000 0.00000 + C 4.86947 2.50365 9.98146 0.00505 -0.03047 -0.00770 107.19574 -259.79365 775.12830 -0.02059 0.00000 0.00000 0.00000 + C 7.71622 2.51708 10.34416 0.00254 0.01748 0.01426 -445.48799 -101.05000 374.99502 0.00773 0.00000 0.00000 0.00000 + C 5.56017 3.73228 10.09856 0.04253 -0.02172 -0.01636 -68.59237 -193.68251 -24.25585 0.02670 0.00000 0.00000 0.00000 + C 7.03588 3.77059 10.24373 -0.03578 -0.02550 0.01972 130.32253 1123.97230 -762.10860 -0.01436 0.00000 0.00000 0.00000 +32 +time= 141.000 (fs) Energy= -186.48049 (Hartree) Temperature= 707.956 (Given Temp.= 958.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.64405 -0.07661 -0.19353 0.06791 0.04949 0.03960 -433.22895 -95.95128 -503.37879 -0.00058 0.00000 0.00000 0.00000 + C 2.19553 -0.02528 -0.02327 0.03926 -0.04203 -0.00304 -373.57724 858.36234 -149.68227 -0.01095 0.00000 0.00000 0.00000 + C 0.11626 1.21671 0.02565 -0.04131 -0.06481 -0.03662 -1152.59529 100.10978 1104.25490 -0.00484 0.00000 0.00000 0.00000 + C 1.49359 1.17296 -0.05841 0.02979 0.01439 0.01722 -428.45316 1008.48505 -201.34050 0.01824 0.00000 0.00000 0.00000 + C 0.61939 0.02731 10.24147 -0.00020 -0.01742 0.01921 513.35879 72.76191 -1073.00543 -0.01061 0.00000 0.00000 0.00000 + C 3.37882 0.05471 9.88544 0.06502 -0.01094 -0.01234 -809.09006 74.99708 241.17512 -0.03034 0.00000 0.00000 0.00000 + C 1.30346 1.26378 10.17783 0.01491 -0.01004 0.00727 1524.15396 500.73735 847.65057 0.00754 0.00000 0.00000 0.00000 + C 2.71522 1.30500 9.93990 -0.00834 -0.02569 -0.00135 1105.27650 1090.58826 407.76371 0.00812 0.00000 0.00000 0.00000 + C -0.59954 2.37182 -0.10777 -0.02955 0.07082 0.00004 -693.09788 -856.10695 206.95771 0.00505 0.00000 0.00000 0.00000 + C 2.24579 2.38524 -0.04796 -0.01134 0.01557 0.00150 -11.88434 440.04548 1212.40494 0.00361 0.00000 0.00000 0.00000 + C 0.07662 3.65950 -0.09572 0.03006 -0.05180 0.00594 234.35734 229.79625 -875.89640 -0.00617 0.00000 0.00000 0.00000 + C 1.54838 3.59960 0.03266 -0.03800 0.04792 -0.02105 -249.63041 -421.40550 -1202.55114 -0.01252 0.00000 0.00000 0.00000 + C 0.61622 2.46550 10.43450 -0.01035 0.01267 -0.03888 -117.46805 -993.55941 -678.62108 0.00499 0.00000 0.00000 0.00000 + C 3.41592 2.52799 9.81014 0.05192 -0.03774 0.02667 -441.52447 1139.83208 1388.76932 0.00797 0.00000 0.00000 0.00000 + C 1.30171 3.66403 10.19754 0.01467 0.04381 -0.00330 -282.21480 -1180.65525 -349.37320 -0.00525 0.00000 0.00000 0.00000 + C 2.72289 3.70242 9.91777 -0.03154 0.04646 0.01087 943.12638 -202.55164 -153.08056 0.01908 0.00000 0.00000 0.00000 + C 3.67254 -0.01789 -0.11110 -0.06688 -0.04331 0.00242 -548.95207 -120.14581 -547.73468 0.01153 0.00000 0.00000 0.00000 + C 6.51587 -0.02592 -0.13852 -0.03629 0.02979 -0.03381 -555.78132 -687.45028 606.83132 0.02323 0.00000 0.00000 0.00000 + C 4.33932 1.15604 -0.11879 0.06001 0.07264 -0.02361 -965.04147 290.28874 -25.28016 -0.00566 0.00000 0.00000 0.00000 + C 5.81203 1.23886 -0.25058 -0.05490 -0.04752 0.02577 -267.56804 -1235.47593 655.84546 -0.01068 0.00000 0.00000 0.00000 + C 4.93281 -0.00596 9.84907 -0.06497 0.06045 0.03257 1531.09431 -699.41835 208.13330 -0.00999 0.00000 0.00000 0.00000 + C 7.71598 0.06359 10.42813 0.02385 -0.00004 -0.03042 -920.95518 262.58712 -605.79483 0.00610 0.00000 0.00000 0.00000 + C 5.65818 1.23081 10.07824 -0.05948 0.03071 -0.01372 1325.64161 -166.60083 -159.97628 -0.01315 0.00000 0.00000 0.00000 + C 7.03821 1.30474 10.33839 -0.02293 -0.02231 -0.00696 1385.21477 104.83896 629.87506 0.02026 0.00000 0.00000 0.00000 + C 3.65545 2.44747 -0.14786 -0.01701 -0.06971 0.00787 294.91017 244.86919 -532.83244 0.00698 0.00000 0.00000 0.00000 + C 6.45496 2.44628 -0.22546 0.05228 0.01412 -0.00329 315.60450 187.20514 -1019.05533 0.00910 0.00000 0.00000 0.00000 + C 4.30830 3.63281 -0.21478 0.07583 0.05836 -0.00072 -1017.94826 -1123.33980 387.37415 -0.00683 0.00000 0.00000 0.00000 + C 5.81069 3.71576 -0.29515 -0.05987 -0.05390 0.02197 326.89709 832.84661 -245.01580 -0.01950 0.00000 0.00000 0.00000 + C 4.87081 2.49962 9.98930 0.00612 -0.02878 -0.00880 134.35574 -403.10743 784.08351 -0.02639 0.00000 0.00000 0.00000 + C 7.71164 2.51676 10.34872 0.01193 0.02447 0.01233 -458.62764 -32.26685 455.69134 0.00325 0.00000 0.00000 0.00000 + C 5.56126 3.72931 10.09761 0.04660 -0.02553 -0.01462 108.26215 -296.32083 -94.94460 0.03365 0.00000 0.00000 0.00000 + C 7.03573 3.78135 10.23654 -0.03714 -0.04011 0.02089 -14.61470 1076.00480 -719.24691 -0.01524 0.00000 0.00000 0.00000 +32 +time= 142.000 (fs) Energy= -186.47166 (Hartree) Temperature= 719.690 (Given Temp.= 957.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.64574 -0.07552 -0.19716 0.06538 0.04518 0.04117 -168.93382 109.02223 -363.28540 -0.00374 0.00000 0.00000 0.00000 + C 2.19326 -0.01800 -0.02498 0.03465 -0.04473 -0.00535 -227.71910 727.93776 -170.97329 -0.01081 0.00000 0.00000 0.00000 + C 0.10233 1.21501 0.03576 -0.02761 -0.06603 -0.03923 -1392.99747 -169.76760 1010.73066 -0.00511 0.00000 0.00000 0.00000 + C 1.49034 1.18422 -0.05980 0.02403 0.00678 0.02041 -325.91554 1126.33204 -139.41954 0.01416 0.00000 0.00000 0.00000 + C 0.62480 0.02734 10.23095 -0.00275 -0.01908 0.02216 541.34895 2.81562 -1051.61799 -0.01907 0.00000 0.00000 0.00000 + C 3.37304 0.05503 9.88746 0.07637 -0.00652 -0.01253 -578.17256 32.71800 202.34876 -0.03509 0.00000 0.00000 0.00000 + C 1.32019 1.26864 10.18709 0.00460 -0.02070 0.00372 1673.18399 486.18859 926.23296 0.00887 0.00000 0.00000 0.00000 + C 2.72654 1.31543 9.94415 -0.01420 -0.03324 0.00072 1131.93722 1042.68444 424.99903 0.00947 0.00000 0.00000 0.00000 + C -0.60812 2.36579 -0.10558 -0.02525 0.08006 -0.00197 -857.66562 -603.17352 218.79198 0.01110 0.00000 0.00000 0.00000 + C 2.24518 2.39054 -0.03509 -0.01087 0.01237 -0.00435 -60.74795 530.96058 1286.97861 0.00367 0.00000 0.00000 0.00000 + C 0.08037 3.65973 -0.10471 0.02243 -0.05343 0.00617 375.30539 22.54635 -899.80797 -0.00882 0.00000 0.00000 0.00000 + C 1.54413 3.59719 0.01907 -0.03520 0.05677 -0.01671 -425.18052 -241.40335 -1359.58910 -0.00949 0.00000 0.00000 0.00000 + C 0.61454 2.45555 10.42568 -0.01045 0.02163 -0.03467 -168.06847 -995.55151 -881.99171 0.00890 0.00000 0.00000 0.00000 + C 3.41347 2.53843 9.82594 0.06800 -0.04979 0.02250 -245.63671 1043.47855 1580.24784 0.01336 0.00000 0.00000 0.00000 + C 1.29935 3.65342 10.19371 0.01803 0.05252 -0.00535 -235.73417 -1060.77259 -382.97793 -0.00757 0.00000 0.00000 0.00000 + C 2.73151 3.70225 9.91661 -0.04752 0.05513 0.01418 862.05221 -16.42973 -115.40998 0.02183 0.00000 0.00000 0.00000 + C 3.66390 -0.02100 -0.11678 -0.06215 -0.03768 0.00437 -864.10426 -310.98373 -568.18590 0.00950 0.00000 0.00000 0.00000 + C 6.50846 -0.03191 -0.13355 -0.02619 0.03628 -0.03315 -741.28619 -599.47838 497.28879 0.02966 0.00000 0.00000 0.00000 + C 4.33167 1.16220 -0.12007 0.06321 0.05685 -0.02321 -764.20116 615.37768 -127.01202 -0.00634 0.00000 0.00000 0.00000 + C 5.80687 1.22379 -0.24255 -0.05104 -0.02396 0.02327 -515.98922 -1506.92321 802.29763 -0.01473 0.00000 0.00000 0.00000 + C 4.94622 -0.01077 9.85265 -0.07363 0.06659 0.03018 1340.97610 -481.78848 358.31508 -0.01140 0.00000 0.00000 0.00000 + C 7.70726 0.06636 10.42044 0.04447 -0.00081 -0.02918 -871.34815 277.19600 -769.11104 0.00863 0.00000 0.00000 0.00000 + C 5.66965 1.23035 10.07597 -0.06276 0.02851 -0.01119 1147.32767 -45.43469 -227.22743 -0.01593 0.00000 0.00000 0.00000 + C 7.05187 1.30490 10.34474 -0.03883 -0.01846 -0.01013 1365.59295 15.91536 635.73127 0.02629 0.00000 0.00000 0.00000 + C 3.65784 2.44709 -0.15315 -0.02693 -0.07459 0.01136 239.16512 -37.69496 -529.27257 0.01208 0.00000 0.00000 0.00000 + C 6.46052 2.44886 -0.23637 0.03783 0.00171 -0.00001 555.56343 257.73738 -1090.24591 0.00396 0.00000 0.00000 0.00000 + C 4.30077 3.62343 -0.21071 0.08403 0.07532 -0.00348 -752.84984 -938.39250 406.15296 -0.00687 0.00000 0.00000 0.00000 + C 5.81160 3.72227 -0.29680 -0.06640 -0.07079 0.02085 90.75550 650.54558 -165.36186 -0.01823 0.00000 0.00000 0.00000 + C 4.87249 2.49414 9.99721 0.00765 -0.02511 -0.00969 167.90675 -548.11394 790.80295 -0.03085 0.00000 0.00000 0.00000 + C 7.70730 2.51746 10.35405 0.02061 0.02923 0.00997 -433.69400 69.95249 533.77645 -0.00098 0.00000 0.00000 0.00000 + C 5.56438 3.72510 10.09599 0.04731 -0.02666 -0.01316 312.42919 -421.50564 -162.39013 0.03885 0.00000 0.00000 0.00000 + C 7.03400 3.79101 10.22983 -0.03678 -0.05325 0.02182 -173.29974 966.00515 -670.81518 -0.01529 0.00000 0.00000 0.00000 +32 +time= 143.000 (fs) Energy= -186.46647 (Hartree) Temperature= 756.388 (Given Temp.= 956.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.64475 -0.07245 -0.19926 0.05802 0.03804 0.04189 99.41427 307.66118 -209.28624 -0.00689 0.00000 0.00000 0.00000 + C 2.19232 -0.01220 -0.02702 0.02741 -0.04470 -0.00769 -93.59399 580.24298 -203.71201 -0.00961 0.00000 0.00000 0.00000 + C 0.08641 1.21040 0.04479 -0.01233 -0.06200 -0.04150 -1592.16256 -460.74262 903.08903 -0.00563 0.00000 0.00000 0.00000 + C 1.48791 1.19643 -0.06041 0.01693 -0.00250 0.02348 -242.75144 1221.18060 -60.67577 0.00945 0.00000 0.00000 0.00000 + C 0.63042 0.02656 10.22076 -0.00454 -0.01951 0.02479 561.36201 -78.23592 -1018.89119 -0.02637 0.00000 0.00000 0.00000 + C 3.37017 0.05510 9.88907 0.08479 -0.00121 -0.01220 -287.05026 6.88922 160.93228 -0.03823 0.00000 0.00000 0.00000 + C 1.33810 1.27291 10.19706 -0.00707 -0.03019 0.00002 1790.84270 426.58976 996.44636 0.00936 0.00000 0.00000 0.00000 + C 2.73792 1.32505 9.94868 -0.01836 -0.04020 0.00271 1137.86902 962.31719 453.05867 0.01110 0.00000 0.00000 0.00000 + C -0.61827 2.36281 -0.10335 -0.01786 0.08352 -0.00379 -1015.40747 -297.84656 223.30870 0.01703 0.00000 0.00000 0.00000 + C 2.24408 2.39669 -0.02165 -0.01055 0.00905 -0.01020 -110.57557 614.69876 1343.97988 0.00364 0.00000 0.00000 0.00000 + C 0.08530 3.65769 -0.11398 0.01299 -0.05076 0.00638 492.76064 -203.51322 -926.23313 -0.01082 0.00000 0.00000 0.00000 + C 1.53813 3.59705 0.00397 -0.02996 0.06202 -0.01202 -599.90873 -13.96653 -1510.31602 -0.00620 0.00000 0.00000 0.00000 + C 0.61231 2.44593 10.41487 -0.00878 0.03038 -0.03012 -222.41516 -961.86145 -1081.16744 0.01213 0.00000 0.00000 0.00000 + C 3.41376 2.54736 9.84363 0.07966 -0.05837 0.01841 29.34020 892.74903 1768.68782 0.01760 0.00000 0.00000 0.00000 + C 1.29763 3.64443 10.18943 0.02026 0.05935 -0.00719 -172.84138 -899.44185 -428.11428 -0.00921 0.00000 0.00000 0.00000 + C 2.73861 3.70442 9.91600 -0.05898 0.05933 0.01664 710.36771 217.21908 -61.77909 0.02338 0.00000 0.00000 0.00000 + C 3.65211 -0.02590 -0.12261 -0.05157 -0.02771 0.00618 -1179.26696 -489.58037 -582.83068 0.00681 0.00000 0.00000 0.00000 + C 6.49950 -0.03672 -0.12970 -0.01355 0.03938 -0.03207 -896.21963 -480.21355 385.41964 0.03459 0.00000 0.00000 0.00000 + C 4.32627 1.17113 -0.12240 0.06140 0.03444 -0.02208 -539.99851 893.35926 -233.14738 -0.00667 0.00000 0.00000 0.00000 + C 5.79924 1.20682 -0.23307 -0.04454 0.00158 0.01954 -763.47233 -1697.23718 948.41461 -0.01768 0.00000 0.00000 0.00000 + C 4.95729 -0.01304 9.85773 -0.07868 0.06756 0.02793 1106.21437 -226.66915 507.84401 -0.01322 0.00000 0.00000 0.00000 + C 7.69993 0.06926 10.41106 0.06220 -0.00307 -0.02754 -733.18137 289.97451 -938.29173 0.01078 0.00000 0.00000 0.00000 + C 5.67913 1.23108 10.07309 -0.06414 0.02514 -0.00796 947.50713 73.23443 -288.11293 -0.01767 0.00000 0.00000 0.00000 + C 7.06467 1.30428 10.35104 -0.05369 -0.01275 -0.01336 1280.40857 -61.73773 629.97298 0.03107 0.00000 0.00000 0.00000 + C 3.65923 2.44352 -0.15827 -0.03377 -0.07137 0.01443 138.58155 -357.34272 -511.89865 0.01668 0.00000 0.00000 0.00000 + C 6.46801 2.45166 -0.24791 0.02010 -0.01062 0.00380 749.11176 280.08944 -1154.12357 -0.00143 0.00000 0.00000 0.00000 + C 4.29638 3.61670 -0.20656 0.08626 0.08524 -0.00587 -439.39037 -672.88027 415.20700 -0.00721 0.00000 0.00000 0.00000 + C 5.80974 3.72614 -0.29766 -0.06915 -0.08369 0.01943 -186.50716 387.39503 -86.27444 -0.01605 0.00000 0.00000 0.00000 + C 4.87459 2.48727 10.00517 0.00966 -0.01951 -0.01037 210.29793 -687.11818 795.99944 -0.03348 0.00000 0.00000 0.00000 + C 7.70358 2.51944 10.36013 0.02778 0.03102 0.00721 -371.41071 198.44946 607.56372 -0.00474 0.00000 0.00000 0.00000 + C 5.56970 3.71950 10.09371 0.04400 -0.02423 -0.01213 532.06290 -559.67679 -227.83980 0.04200 0.00000 0.00000 0.00000 + C 7.03060 3.79897 10.22366 -0.03394 -0.06374 0.02259 -339.98717 796.01416 -617.22979 -0.01451 0.00000 0.00000 0.00000 +32 +time= 144.000 (fs) Energy= -186.46546 (Hartree) Temperature= 829.217 (Given Temp.= 955.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.64122 -0.06756 -0.19969 0.04625 0.02790 0.04155 352.59020 488.37415 -43.43017 -0.00929 0.00000 0.00000 0.00000 + C 2.19250 -0.00795 -0.02951 0.01740 -0.04195 -0.00995 17.51105 425.01519 -248.71840 -0.00750 0.00000 0.00000 0.00000 + C 0.06899 1.20288 0.05260 0.00361 -0.05171 -0.04322 -1741.22348 -752.78014 781.17434 -0.00622 0.00000 0.00000 0.00000 + C 1.48605 1.20928 -0.06005 0.00931 -0.01302 0.02629 -185.35234 1284.57534 35.75771 0.00444 0.00000 0.00000 0.00000 + C 0.63618 0.02490 10.21102 -0.00570 -0.01861 0.02708 576.07172 -166.08625 -974.99295 -0.03206 0.00000 0.00000 0.00000 + C 3.37074 0.05512 9.89026 0.09020 0.00455 -0.01134 56.73022 2.15829 118.80544 -0.03959 0.00000 0.00000 0.00000 + C 1.35679 1.27615 10.20763 -0.01999 -0.03768 -0.00377 1869.32979 323.87807 1057.04257 0.00886 0.00000 0.00000 0.00000 + C 2.74920 1.33355 9.95360 -0.02061 -0.04607 0.00454 1128.63696 849.42524 492.15937 0.01324 0.00000 0.00000 0.00000 + C -0.62980 2.36321 -0.10114 -0.00693 0.08066 -0.00513 -1153.07247 39.87747 220.79086 0.02217 0.00000 0.00000 0.00000 + C 2.24246 2.40360 -0.00783 -0.01054 0.00587 -0.01602 -162.21161 690.54732 1382.09948 0.00344 0.00000 0.00000 0.00000 + C 0.09108 3.65337 -0.12353 0.00188 -0.04418 0.00661 577.98339 -432.07053 -955.13382 -0.01222 0.00000 0.00000 0.00000 + C 1.53049 3.59954 -0.01256 -0.02209 0.06324 -0.00695 -763.92329 249.40801 -1653.03553 -0.00283 0.00000 0.00000 0.00000 + C 0.60958 2.43702 10.40212 -0.00498 0.03835 -0.02530 -273.30577 -890.76826 -1274.94520 0.01449 0.00000 0.00000 0.00000 + C 3.41747 2.55434 9.86317 0.08522 -0.06163 0.01458 370.45835 698.26510 1954.45029 0.02028 0.00000 0.00000 0.00000 + C 1.29666 3.63742 10.18458 0.02140 0.06398 -0.00877 -97.00053 -701.15717 -484.60010 -0.00977 0.00000 0.00000 0.00000 + C 2.74363 3.70926 9.91605 -0.06439 0.05723 0.01822 502.18393 483.16139 5.43831 0.02328 0.00000 0.00000 0.00000 + C 3.63740 -0.03227 -0.12853 -0.03563 -0.01517 0.00785 -1470.46350 -637.29693 -591.74987 0.00396 0.00000 0.00000 0.00000 + C 6.48942 -0.04013 -0.12698 -0.00018 0.03804 -0.03080 -1008.28080 -341.55455 272.25626 0.03732 0.00000 0.00000 0.00000 + C 4.32316 1.18207 -0.12581 0.05530 0.00763 -0.02019 -311.17072 1094.25357 -341.24303 -0.00620 0.00000 0.00000 0.00000 + C 5.78924 1.18889 -0.22218 -0.03584 0.02692 0.01470 -999.51805 -1793.41174 1089.25708 -0.01929 0.00000 0.00000 0.00000 + C 4.96567 -0.01257 9.86431 -0.08020 0.06292 0.02582 838.10700 47.38140 657.71408 -0.01548 0.00000 0.00000 0.00000 + C 7.69481 0.07220 10.39993 0.07571 -0.00683 -0.02572 -512.69098 294.49890 -1112.42696 0.01221 0.00000 0.00000 0.00000 + C 5.68644 1.23293 10.06969 -0.06372 0.02056 -0.00410 731.74030 184.77315 -339.41255 -0.01816 0.00000 0.00000 0.00000 + C 7.07597 1.30309 10.35716 -0.06613 -0.00551 -0.01650 1129.35433 -119.79659 611.34366 0.03438 0.00000 0.00000 0.00000 + C 3.65926 2.43669 -0.16308 -0.03686 -0.05866 0.01697 3.13795 -683.03034 -481.39121 0.02032 0.00000 0.00000 0.00000 + C 6.47681 2.45418 -0.25999 -0.00021 -0.02122 0.00808 880.16601 251.86143 -1207.84727 -0.00642 0.00000 0.00000 0.00000 + C 4.29539 3.61319 -0.20241 0.08184 0.08634 -0.00793 -98.55943 -350.56446 415.47757 -0.00832 0.00000 0.00000 0.00000 + C 5.80481 3.72669 -0.29775 -0.06756 -0.09070 0.01795 -492.39643 54.39649 -8.62672 -0.01334 0.00000 0.00000 0.00000 + C 4.87724 2.47915 10.01317 0.01205 -0.01213 -0.01086 264.19593 -811.88821 800.16433 -0.03392 0.00000 0.00000 0.00000 + C 7.70083 2.52287 10.36688 0.03284 0.02934 0.00408 -275.57675 342.63240 675.19677 -0.00789 0.00000 0.00000 0.00000 + C 5.57722 3.71253 10.09078 0.03639 -0.01795 -0.01157 751.74922 -696.83322 -293.25293 0.04303 0.00000 0.00000 0.00000 + C 7.02555 3.80469 10.21808 -0.02794 -0.07055 0.02325 -505.20021 572.75546 -558.32141 -0.01290 0.00000 0.00000 0.00000 +32 +time= 145.000 (fs) Energy= -186.46750 (Hartree) Temperature= 940.275 (Given Temp.= 954.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.63550 -0.06119 -0.19838 0.03068 0.01454 0.03982 571.59309 637.54707 131.05671 -0.01029 0.00000 0.00000 0.00000 + C 2.19342 -0.00522 -0.03257 0.00473 -0.03681 -0.01190 92.77792 272.54152 -306.47414 -0.00463 0.00000 0.00000 0.00000 + C 0.05066 1.19268 0.05906 0.01962 -0.03476 -0.04407 -1833.65591 -1019.79942 645.38870 -0.00646 0.00000 0.00000 0.00000 + C 1.48448 1.22236 -0.05855 0.00194 -0.02420 0.02857 -157.12188 1308.61806 150.08816 -0.00061 0.00000 0.00000 0.00000 + C 0.64205 0.02234 10.20182 -0.00643 -0.01639 0.02895 587.45880 -255.70865 -919.88008 -0.03574 0.00000 0.00000 0.00000 + C 3.37518 0.05534 9.89104 0.09244 0.01025 -0.00993 444.71785 21.67723 77.89442 -0.03913 0.00000 0.00000 0.00000 + C 1.37579 1.27798 10.21869 -0.03379 -0.04248 -0.00756 1899.86946 183.32286 1106.50421 0.00725 0.00000 0.00000 0.00000 + C 2.76031 1.34060 9.95902 -0.02083 -0.05041 0.00619 1110.66404 705.66670 542.07089 0.01594 0.00000 0.00000 0.00000 + C -0.64234 2.36707 -0.09901 0.00732 0.07159 -0.00588 -1253.98605 386.17986 212.66294 0.02586 0.00000 0.00000 0.00000 + C 2.24028 2.41118 0.00617 -0.01095 0.00293 -0.02176 -217.14894 758.35056 1399.47793 0.00280 0.00000 0.00000 0.00000 + C 0.09729 3.64690 -0.13339 -0.01051 -0.03418 0.00685 621.79263 -647.12372 -986.03386 -0.01314 0.00000 0.00000 0.00000 + C 1.52144 3.60489 -0.03041 -0.01168 0.06016 -0.00144 -905.36570 534.41209 -1784.93691 0.00049 0.00000 0.00000 0.00000 + C 0.60647 2.42920 10.38750 0.00104 0.04492 -0.02033 -311.45108 -782.43341 -1461.67621 0.01580 0.00000 0.00000 0.00000 + C 3.42503 2.55913 9.88455 0.08359 -0.05880 0.01092 756.65182 478.79469 2137.70541 0.02117 0.00000 0.00000 0.00000 + C 1.29654 3.63270 10.17906 0.02157 0.06615 -0.01008 -11.77125 -471.85469 -551.93248 -0.00897 0.00000 0.00000 0.00000 + C 2.74622 3.71683 9.91689 -0.06287 0.04814 0.01908 258.81527 757.03393 83.52615 0.02126 0.00000 0.00000 0.00000 + C 3.62027 -0.03969 -0.13447 -0.01509 -0.00205 0.00924 -1713.36578 -741.43581 -594.84123 0.00134 0.00000 0.00000 0.00000 + C 6.47870 -0.04214 -0.12540 0.01213 0.03171 -0.02946 -1071.47346 -200.53746 157.90573 0.03726 0.00000 0.00000 0.00000 + C 4.32222 1.19402 -0.13029 0.04565 -0.02100 -0.01759 -94.70862 1194.52906 -448.34220 -0.00465 0.00000 0.00000 0.00000 + C 5.77710 1.17099 -0.20998 -0.02502 0.05008 0.00883 -1214.15360 -1789.72399 1219.41980 -0.01945 0.00000 0.00000 0.00000 + C 4.97115 -0.00938 9.87239 -0.07839 0.05317 0.02376 548.18071 318.51474 808.59011 -0.01818 0.00000 0.00000 0.00000 + C 7.69259 0.07504 10.38703 0.08403 -0.01171 -0.02385 -221.71451 283.62795 -1290.86807 0.01254 0.00000 0.00000 0.00000 + C 5.69150 1.23577 10.06591 -0.06154 0.01486 0.00030 505.47357 283.86552 -377.81767 -0.01731 0.00000 0.00000 0.00000 + C 7.08514 1.30158 10.36295 -0.07502 0.00242 -0.01937 917.41754 -150.69790 578.95733 0.03605 0.00000 0.00000 0.00000 + C 3.65772 2.42694 -0.16747 -0.03633 -0.03685 0.01906 -153.75256 -975.36254 -438.80203 0.02267 0.00000 0.00000 0.00000 + C 6.48615 2.45595 -0.27247 -0.02231 -0.02914 0.01262 933.77535 177.01385 -1248.12653 -0.01051 0.00000 0.00000 0.00000 + C 4.29783 3.61315 -0.19833 0.07060 0.07847 -0.00969 244.17901 -4.22402 407.47252 -0.01027 0.00000 0.00000 0.00000 + C 5.79670 3.72340 -0.29707 -0.06098 -0.09049 0.01657 -810.85923 -328.84449 67.43644 -0.01042 0.00000 0.00000 0.00000 + C 4.88055 2.47001 10.02121 0.01462 -0.00312 -0.01119 331.93460 -913.86124 803.49169 -0.03205 0.00000 0.00000 0.00000 + C 7.69930 2.52776 10.37423 0.03539 0.02415 0.00058 -152.64858 488.90186 734.44824 -0.01029 0.00000 0.00000 0.00000 + C 5.58675 3.70437 10.08717 0.02453 -0.00826 -0.01130 953.44160 -816.50379 -360.66207 0.04207 0.00000 0.00000 0.00000 + C 7.01899 3.80777 10.21314 -0.01819 -0.07284 0.02387 -655.56610 307.51359 -493.70390 -0.01044 0.00000 0.00000 0.00000 +32 +time= 146.000 (fs) Energy= -186.46987 (Hartree) Temperature= 1078.991 (Given Temp.= 953.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.62813 -0.05380 -0.19529 0.01198 -0.00222 0.03642 737.88636 739.11750 308.97800 -0.00964 0.00000 0.00000 0.00000 + C 2.19461 -0.00390 -0.03633 -0.01015 -0.02959 -0.01342 118.71302 132.52340 -376.22340 -0.00124 0.00000 0.00000 0.00000 + C 0.03202 1.18036 0.06403 0.03568 -0.01151 -0.04363 -1863.87299 -1231.32317 497.61137 -0.00590 0.00000 0.00000 0.00000 + C 1.48290 1.23523 -0.05574 -0.00453 -0.03518 0.03017 -158.60035 1286.70713 281.23172 -0.00550 0.00000 0.00000 0.00000 + C 0.64802 0.01893 10.19328 -0.00692 -0.01279 0.03036 596.54127 -341.45505 -853.55660 -0.03710 0.00000 0.00000 0.00000 + C 3.38385 0.05601 9.89144 0.09120 0.01528 -0.00796 866.40870 66.70922 40.43794 -0.03696 0.00000 0.00000 0.00000 + C 1.39453 1.27812 10.23012 -0.04781 -0.04422 -0.01132 1873.81859 13.60922 1143.02239 0.00455 0.00000 0.00000 0.00000 + C 2.77122 1.34595 9.96504 -0.01909 -0.05280 0.00762 1090.85484 534.60472 602.15773 0.01912 0.00000 0.00000 0.00000 + C 7.86465 2.37423 -0.09701 0.02375 0.05717 -0.00605 -1300.62643 715.33104 200.81786 0.02765 0.00000 0.00000 0.00000 + C 2.23751 2.41936 0.02010 -0.01181 0.00021 -0.02751 -277.30539 817.91161 1393.63906 0.00139 0.00000 0.00000 0.00000 + C 0.10345 3.63857 -0.14357 -0.02354 -0.02148 0.00723 615.60198 -833.00927 -1018.05266 -0.01365 0.00000 0.00000 0.00000 + C 1.51133 3.61313 -0.04943 0.00084 0.05291 0.00454 -1011.36936 824.04351 -1901.90663 0.00362 0.00000 0.00000 0.00000 + C 0.60320 2.42280 10.37111 0.00895 0.04960 -0.01531 -326.37207 -639.53615 -1639.07989 0.01593 0.00000 0.00000 0.00000 + C 3.43663 2.56171 9.90772 0.07457 -0.05048 0.00703 1159.96901 257.86782 2317.02605 0.02027 0.00000 0.00000 0.00000 + C 1.29733 3.63051 10.17277 0.02098 0.06567 -0.01107 79.47058 -219.16564 -629.13102 -0.00669 0.00000 0.00000 0.00000 + C 2.74629 3.72692 9.91859 -0.05441 0.03295 0.01950 6.89409 1009.24995 170.09214 0.01731 0.00000 0.00000 0.00000 + C 3.60143 -0.04765 -0.14040 0.00899 0.01012 0.01022 -1884.06567 -796.20738 -592.37426 -0.00085 0.00000 0.00000 0.00000 + C 6.46784 -0.04292 -0.12497 0.02197 0.02091 -0.02817 -1086.29644 -77.80045 42.14288 0.03411 0.00000 0.00000 0.00000 + C 4.32316 1.20581 -0.13580 0.03299 -0.04866 -0.01439 93.99720 1179.15872 -551.14599 -0.00193 0.00000 0.00000 0.00000 + C 5.76314 1.15411 -0.19666 -0.01193 0.06952 0.00224 -1396.20108 -1687.38333 1332.80599 -0.01815 0.00000 0.00000 0.00000 + C 4.97363 -0.00373 9.88199 -0.07365 0.03943 0.02141 248.04080 564.92571 960.12018 -0.02118 0.00000 0.00000 0.00000 + C 7.69382 0.07755 10.37230 0.08642 -0.01684 -0.02198 122.75365 251.33433 -1472.66000 0.01150 0.00000 0.00000 0.00000 + C 5.69424 1.23942 10.06191 -0.05760 0.00800 0.00512 274.53475 364.81675 -399.98545 -0.01515 0.00000 0.00000 0.00000 + C 7.09169 1.30008 10.36827 -0.07953 0.00980 -0.02188 654.59321 -149.73644 532.34142 0.03594 0.00000 0.00000 0.00000 + C 3.65454 2.41501 -0.17132 -0.03309 -0.00864 0.02073 -318.17604 -1193.03084 -384.78136 0.02351 0.00000 0.00000 0.00000 + C 6.49511 2.45659 -0.28518 -0.04523 -0.03411 0.01725 896.63545 63.79918 -1271.82460 -0.01342 0.00000 0.00000 0.00000 + C 4.30343 3.61645 -0.19442 0.05318 0.06325 -0.01117 560.29566 330.00230 391.50049 -0.01259 0.00000 0.00000 0.00000 + C 5.78549 3.71605 -0.29565 -0.04918 -0.08267 0.01526 -1121.15308 -735.01115 142.29835 -0.00742 0.00000 0.00000 0.00000 + C 4.88470 2.46018 10.02926 0.01716 0.00738 -0.01141 414.87118 -983.91066 805.69497 -0.02794 0.00000 0.00000 0.00000 + C 7.69919 2.53398 10.38205 0.03541 0.01566 -0.00318 -11.24312 622.20220 782.56663 -0.01184 0.00000 0.00000 0.00000 + C 5.59792 3.69534 10.08286 0.00892 0.00366 -0.01102 1117.19628 -902.41711 -431.19854 0.03938 0.00000 0.00000 0.00000 + C 7.01125 3.80793 10.20891 -0.00445 -0.07034 0.02442 -773.79458 16.07230 -422.56475 -0.00714 0.00000 0.00000 0.00000 +32 +time= 147.000 (fs) Energy= -186.46918 (Hartree) Temperature= 1223.380 (Given Temp.= 952.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.61979 -0.04605 -0.19046 -0.00906 -0.02225 0.03115 833.84288 774.68699 482.93359 -0.00751 0.00000 0.00000 0.00000 + C 2.19544 -0.00375 -0.04090 -0.02628 -0.02069 -0.01434 82.69034 14.52009 -456.31622 0.00242 0.00000 0.00000 0.00000 + C 0.01377 1.16681 0.06745 0.05179 0.01694 -0.04155 -1825.40379 -1355.34949 342.02528 -0.00426 0.00000 0.00000 0.00000 + C 1.48102 1.24738 -0.05147 -0.00977 -0.04508 0.03090 -187.55615 1215.18082 426.88740 -0.01011 0.00000 0.00000 0.00000 + C 0.65405 0.01476 10.18552 -0.00741 -0.00778 0.03121 603.37226 -416.72949 -776.22186 -0.03599 0.00000 0.00000 0.00000 + C 3.39693 0.05737 9.89153 0.08596 0.01899 -0.00544 1307.73057 135.86209 8.98948 -0.03327 0.00000 0.00000 0.00000 + C 1.41237 1.27638 10.24177 -0.06117 -0.04284 -0.01513 1784.24613 -173.97418 1164.41105 0.00091 0.00000 0.00000 0.00000 + C 2.78198 1.34937 9.97176 -0.01562 -0.05290 0.00886 1075.97374 342.24083 671.27089 0.02248 0.00000 0.00000 0.00000 + C 7.85186 2.38425 -0.09513 0.04038 0.03890 -0.00576 -1278.64785 1002.45482 187.28542 0.02740 0.00000 0.00000 0.00000 + C 2.23407 2.42805 0.03372 -0.01292 -0.00239 -0.03318 -344.50812 868.61306 1361.32263 -0.00105 0.00000 0.00000 0.00000 + C 0.10898 3.62882 -0.15406 -0.03632 -0.00679 0.00781 552.79280 -975.27540 -1049.24865 -0.01370 0.00000 0.00000 0.00000 + C 1.50063 3.62413 -0.06942 0.01444 0.04195 0.01086 -1069.39618 1099.67867 -1998.40021 0.00645 0.00000 0.00000 0.00000 + C 0.60012 2.41813 10.35307 0.01812 0.05218 -0.01024 -308.13894 -467.17860 -1804.14896 0.01477 0.00000 0.00000 0.00000 + C 3.45211 2.56229 9.93260 0.05878 -0.03867 0.00259 1548.33206 58.52490 2488.08562 0.01777 0.00000 0.00000 0.00000 + C 1.29907 3.63098 10.16563 0.01985 0.06243 -0.01173 173.68520 47.28279 -714.64129 -0.00303 0.00000 0.00000 0.00000 + C 2.74405 3.73903 9.92122 -0.03988 0.01405 0.01971 -224.52008 1211.11382 263.52294 0.01175 0.00000 0.00000 0.00000 + C 3.58182 -0.05566 -0.14625 0.03522 0.02036 0.01076 -1960.53174 -801.59296 -584.90051 -0.00265 0.00000 0.00000 0.00000 + C 6.45725 -0.04285 -0.12573 0.02862 0.00720 -0.02672 -1058.88321 6.54099 -75.29994 0.02792 0.00000 0.00000 0.00000 + C 4.32556 1.21625 -0.14226 0.01764 -0.07269 -0.01072 240.27714 1043.65455 -646.03238 0.00189 0.00000 0.00000 0.00000 + C 5.74782 1.13918 -0.18242 0.00358 0.08389 -0.00482 -1532.07707 -1493.98115 1423.52903 -0.01553 0.00000 0.00000 0.00000 + C 4.97312 0.00394 9.89309 -0.06633 0.02328 0.01845 -50.65051 767.33860 1109.79362 -0.02428 0.00000 0.00000 0.00000 + C 7.69880 0.07950 10.35574 0.08256 -0.02101 -0.01988 498.40273 194.88800 -1655.99785 0.00894 0.00000 0.00000 0.00000 + C 5.69470 1.24363 10.05789 -0.05183 0.00016 0.01018 45.85416 421.11341 -402.56360 -0.01181 0.00000 0.00000 0.00000 + C 7.09524 1.29891 10.37298 -0.07907 0.01528 -0.02401 355.63099 -117.08566 471.52648 0.03395 0.00000 0.00000 0.00000 + C 3.64976 2.40198 -0.17452 -0.02819 0.02185 0.02203 -478.52572 -1302.48683 -319.88888 0.02275 0.00000 0.00000 0.00000 + C 6.50270 2.45581 -0.29794 -0.06739 -0.03651 0.02185 758.53032 -77.65307 -1275.79768 -0.01537 0.00000 0.00000 0.00000 + C 4.31164 3.62265 -0.19074 0.03052 0.04338 -0.01233 820.97838 619.58289 367.74759 -0.01451 0.00000 0.00000 0.00000 + C 5.77150 3.70473 -0.29349 -0.03229 -0.06806 0.01388 -1398.97229 -1131.97199 215.99258 -0.00414 0.00000 0.00000 0.00000 + C 4.88984 2.45005 10.03732 0.01948 0.01905 -0.01149 513.24109 -1012.40188 806.14865 -0.02190 0.00000 0.00000 0.00000 + C 7.70058 2.54125 10.39022 0.03311 0.00451 -0.00706 138.91047 726.81185 816.69423 -0.01248 0.00000 0.00000 0.00000 + C 5.61016 3.68593 10.07781 -0.00947 0.01634 -0.01041 1223.21561 -941.78928 -504.41994 0.03525 0.00000 0.00000 0.00000 + C 7.00286 3.80510 10.20547 0.01295 -0.06308 0.02469 -839.89522 -282.61918 -344.28850 -0.00306 0.00000 0.00000 0.00000 +32 +time= 148.000 (fs) Energy= -186.46274 (Hartree) Temperature= 1347.307 (Given Temp.= 951.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.61135 -0.03880 -0.18403 -0.03134 -0.04465 0.02421 843.92316 725.18557 643.61244 -0.00423 0.00000 0.00000 0.00000 + C 2.19520 -0.00448 -0.04634 -0.04198 -0.01064 -0.01463 -24.30982 -72.68317 -543.97230 0.00604 0.00000 0.00000 0.00000 + C -0.00335 1.15319 0.06931 0.06779 0.04857 -0.03775 -1711.46624 -1362.31275 185.13908 -0.00156 0.00000 0.00000 0.00000 + C 1.47862 1.25833 -0.04564 -0.01364 -0.05307 0.03071 -240.04780 1094.23176 583.24777 -0.01433 0.00000 0.00000 0.00000 + C 0.66012 0.01002 10.17863 -0.00793 -0.00128 0.03149 607.04292 -474.12110 -688.71307 -0.03243 0.00000 0.00000 0.00000 + C 3.41442 0.05961 9.89139 0.07614 0.02072 -0.00242 1749.74738 224.56798 -13.66600 -0.02825 0.00000 0.00000 0.00000 + C 1.42865 1.27271 10.25345 -0.07271 -0.03858 -0.01916 1628.01820 -366.41565 1167.93446 -0.00346 0.00000 0.00000 0.00000 + C 2.79270 1.35074 9.97924 -0.01099 -0.05055 0.01003 1072.23725 137.10865 748.09754 0.02558 0.00000 0.00000 0.00000 + C 7.84005 2.39652 -0.09340 0.05451 0.01849 -0.00545 -1181.39662 1226.44156 173.69148 0.02543 0.00000 0.00000 0.00000 + C 2.22987 2.43714 0.04671 -0.01404 -0.00493 -0.03873 -419.58981 909.09779 1299.49832 -0.00449 0.00000 0.00000 0.00000 + C 0.11328 3.61821 -0.16483 -0.04765 0.00907 0.00861 430.49955 -1061.03965 -1077.20618 -0.01313 0.00000 0.00000 0.00000 + C 1.48993 3.63755 -0.09010 0.02766 0.02795 0.01724 -1070.33697 1342.31820 -2068.73466 0.00892 0.00000 0.00000 0.00000 + C 0.59763 2.41541 10.33354 0.02778 0.05257 -0.00483 -249.00697 -272.37251 -1952.96365 0.01233 0.00000 0.00000 0.00000 + C 3.47100 2.56126 9.95904 0.03743 -0.02588 -0.00241 1888.74301 -102.60933 2644.18945 0.01398 0.00000 0.00000 0.00000 + C 1.30175 3.63414 10.15756 0.01850 0.05637 -0.01202 268.27574 315.68630 -806.22593 0.00176 0.00000 0.00000 0.00000 + C 2.73997 3.75244 9.92485 -0.02066 -0.00550 0.01984 -407.31101 1341.53511 362.73514 0.00507 0.00000 0.00000 0.00000 + C 3.56257 -0.06328 -0.15198 0.06161 0.02838 0.01085 -1924.98614 -761.70157 -573.22793 -0.00429 0.00000 0.00000 0.00000 + C 6.44726 -0.04247 -0.12766 0.03201 -0.00717 -0.02496 -998.86977 37.57403 -193.38702 0.01903 0.00000 0.00000 0.00000 + C 4.32885 1.22420 -0.14956 -0.00031 -0.09070 -0.00687 329.36184 795.20056 -729.32292 0.00649 0.00000 0.00000 0.00000 + C 5.73176 1.12693 -0.16756 0.02148 0.09237 -0.01199 -1606.20610 -1224.13757 1486.00329 -0.01184 0.00000 0.00000 0.00000 + C 4.96976 0.01305 9.90562 -0.05655 0.00632 0.01472 -335.85417 911.13976 1253.02018 -0.02714 0.00000 0.00000 0.00000 + C 7.70759 0.08067 10.33737 0.07264 -0.02319 -0.01715 878.78133 116.85065 -1837.19282 0.00493 0.00000 0.00000 0.00000 + C 5.69298 1.24809 10.05406 -0.04419 -0.00848 0.01529 -172.01231 446.33929 -382.72181 -0.00760 0.00000 0.00000 0.00000 + C 7.09564 1.29832 10.37695 -0.07351 0.01775 -0.02591 39.92650 -58.91088 396.83992 0.03006 0.00000 0.00000 0.00000 + C 3.64349 2.38913 -0.17697 -0.02243 0.05007 0.02306 -626.40372 -1285.46528 -244.79746 0.02038 0.00000 0.00000 0.00000 + C 6.50786 2.45343 -0.31051 -0.08664 -0.03701 0.02647 516.00000 -237.52099 -1257.24937 -0.01701 0.00000 0.00000 0.00000 + C 4.32163 3.63105 -0.18737 0.00365 0.02171 -0.01311 998.69882 840.31230 336.71200 -0.01512 0.00000 0.00000 0.00000 + C 5.75532 3.68985 -0.29061 -0.01078 -0.04844 0.01208 -1617.94112 -1487.60399 287.65471 -0.00029 0.00000 0.00000 0.00000 + C 4.89610 2.44015 10.04537 0.02137 0.03157 -0.01150 626.07565 -990.38909 804.24524 -0.01426 0.00000 0.00000 0.00000 + C 7.70346 2.54913 10.39856 0.02892 -0.00838 -0.01103 287.91487 788.38633 834.26044 -0.01220 0.00000 0.00000 0.00000 + C 5.62270 3.67665 10.07203 -0.02918 0.02835 -0.00927 1254.25817 -927.19903 -578.16207 0.02998 0.00000 0.00000 0.00000 + C 6.99452 3.79943 10.20288 0.03298 -0.05184 0.02453 -833.76581 -567.49327 -259.33830 0.00166 0.00000 0.00000 0.00000 +32 +time= 149.000 (fs) Energy= -186.44975 (Hartree) Temperature= 1430.733 (Given Temp.= 950.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.60378 -0.03305 -0.17621 -0.05316 -0.06722 0.01613 756.82239 575.08679 781.51866 -0.00050 0.00000 0.00000 0.00000 + C 2.19316 -0.00570 -0.05269 -0.05495 0.00007 -0.01429 -203.92685 -121.83988 -635.74017 0.00939 0.00000 0.00000 0.00000 + C -0.01852 1.14088 0.06965 0.08277 0.08020 -0.03264 -1516.84290 -1230.28460 34.88769 0.00177 0.00000 0.00000 0.00000 + C 1.47551 1.26761 -0.03818 -0.01627 -0.05848 0.02944 -311.05955 928.50709 745.48175 -0.01796 0.00000 0.00000 0.00000 + C 0.66619 0.00496 10.17271 -0.00853 0.00659 0.03112 606.48136 -505.40658 -592.49799 -0.02656 0.00000 0.00000 0.00000 + C 3.43611 0.06286 9.89115 0.06105 0.02011 0.00101 2168.52285 324.82674 -24.67706 -0.02200 0.00000 0.00000 0.00000 + C 1.44273 1.26721 10.26495 -0.08132 -0.03190 -0.02363 1407.98697 -550.26278 1150.24645 -0.00837 0.00000 0.00000 0.00000 + C 2.80354 1.35004 9.98755 -0.00596 -0.04582 0.01123 1084.00626 -70.11582 831.48267 0.02791 0.00000 0.00000 0.00000 + C 7.82991 2.41023 -0.09180 0.06354 -0.00256 -0.00558 -1014.26355 1371.84867 160.00921 0.02228 0.00000 0.00000 0.00000 + C 2.22485 2.44651 0.05877 -0.01486 -0.00750 -0.04399 -502.10205 937.73855 1205.86587 -0.00866 0.00000 0.00000 0.00000 + C 0.11580 3.60740 -0.17583 -0.05623 0.02539 0.00965 251.60046 -1080.36173 -1099.35963 -0.01171 0.00000 0.00000 0.00000 + C 1.47982 3.65289 -0.11119 0.03869 0.01170 0.02330 -1011.22867 1534.23798 -2108.27723 0.01102 0.00000 0.00000 0.00000 + C 0.59619 2.41477 10.31274 0.03699 0.05087 0.00113 -144.59746 -63.93789 -2079.94474 0.00869 0.00000 0.00000 0.00000 + C 3.49251 2.55908 9.98682 0.01221 -0.01424 -0.00767 2150.71507 -218.10470 2778.12019 0.00921 0.00000 0.00000 0.00000 + C 1.30537 3.63986 10.14855 0.01714 0.04758 -0.01197 361.48012 572.32692 -901.21041 0.00728 0.00000 0.00000 0.00000 + C 2.73480 3.76636 9.92952 0.00160 -0.02300 0.01988 -517.24633 1391.32545 466.76531 -0.00223 0.00000 0.00000 0.00000 + C 3.54489 -0.07011 -0.15756 0.08574 0.03440 0.01068 -1768.24649 -682.70222 -558.38952 -0.00596 0.00000 0.00000 0.00000 + C 6.43809 -0.04238 -0.13076 0.03266 -0.02006 -0.02261 -917.34985 9.17167 -309.93187 0.00823 0.00000 0.00000 0.00000 + C 4.33231 1.22873 -0.15754 -0.02063 -0.10102 -0.00306 345.98742 453.31823 -798.24070 0.01126 0.00000 0.00000 0.00000 + C 5.71573 1.11795 -0.15240 0.04110 0.09469 -0.01876 -1602.55966 -898.57282 1516.09099 -0.00740 0.00000 0.00000 0.00000 + C 4.96382 0.02293 9.91946 -0.04411 -0.01011 0.01010 -594.35013 987.65435 1383.87284 -0.02929 0.00000 0.00000 0.00000 + C 7.71994 0.08092 10.31727 0.05725 -0.02279 -0.01341 1235.20621 24.73243 -2010.18012 -0.00023 0.00000 0.00000 0.00000 + C 5.68929 1.25244 10.05067 -0.03473 -0.01749 0.02022 -369.06517 434.65131 -338.62970 -0.00295 0.00000 0.00000 0.00000 + C 7.09294 1.29845 10.38004 -0.06316 0.01671 -0.02767 -270.10794 13.26308 308.45306 0.02434 0.00000 0.00000 0.00000 + C 3.63593 2.37770 -0.17857 -0.01605 0.07232 0.02381 -755.80688 -1142.87049 -160.18457 0.01653 0.00000 0.00000 0.00000 + C 6.50962 2.44936 -0.32265 -0.10051 -0.03632 0.03129 176.14379 -407.66583 -1213.34381 -0.01894 0.00000 0.00000 0.00000 + C 4.33232 3.64083 -0.18438 -0.02628 0.00049 -0.01343 1068.67029 978.34439 299.38130 -0.01381 0.00000 0.00000 0.00000 + C 5.73780 3.67211 -0.28707 0.01433 -0.02609 0.00966 -1751.93277 -1774.45094 354.65601 0.00447 0.00000 0.00000 0.00000 + C 4.90361 2.43104 10.05336 0.02259 0.04443 -0.01139 750.99520 -910.30569 799.23634 -0.00534 0.00000 0.00000 0.00000 + C 7.70772 2.55709 10.40689 0.02349 -0.02203 -0.01498 426.46879 795.79182 832.88582 -0.01100 0.00000 0.00000 0.00000 + C 5.63469 3.66808 10.06554 -0.04826 0.03868 -0.00741 1198.72251 -857.31811 -649.05011 0.02375 0.00000 0.00000 0.00000 + C 6.98713 3.79124 10.20118 0.05375 -0.03761 0.02369 -739.12345 -818.62541 -169.29655 0.00678 0.00000 0.00000 0.00000 +32 +time= 150.000 (fs) Energy= -186.43184 (Hartree) Temperature= 1468.263 (Given Temp.= 949.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59809 -0.02986 -0.16732 -0.07229 -0.08606 0.00791 569.35325 318.93992 888.89350 0.00262 0.00000 0.00000 0.00000 + C 2.18869 -0.00697 -0.05997 -0.06267 0.01089 -0.01347 -446.96071 -127.63318 -728.02427 0.01227 0.00000 0.00000 0.00000 + C -0.03094 1.13137 0.06864 0.09486 0.10724 -0.02714 -1241.80132 -951.83003 -101.65365 0.00484 0.00000 0.00000 0.00000 + C 1.47156 1.27488 -0.02911 -0.01793 -0.06104 0.02719 -395.51665 727.01575 907.47588 -0.02062 0.00000 0.00000 0.00000 + C 0.67219 -0.00006 10.16780 -0.00921 0.01562 0.03007 600.61595 -502.72816 -490.17380 -0.01865 0.00000 0.00000 0.00000 + C 3.46146 0.06712 9.89093 0.04009 0.01720 0.00472 2535.47885 426.26617 -21.62794 -0.01443 0.00000 0.00000 0.00000 + C 1.45407 1.26008 10.27603 -0.08594 -0.02324 -0.02852 1133.67344 -712.90072 1107.56085 -0.01364 0.00000 0.00000 0.00000 + C 2.81467 1.34736 9.99676 -0.00141 -0.03904 0.01262 1112.85327 -267.79378 920.61440 0.02896 0.00000 0.00000 0.00000 + C 7.82195 2.42453 -0.09035 0.06543 -0.02316 -0.00644 -795.62551 1429.47801 144.37391 0.01866 0.00000 0.00000 0.00000 + C 2.21895 2.45604 0.06957 -0.01510 -0.01005 -0.04876 -590.10275 952.77232 1079.67947 -0.01315 0.00000 0.00000 0.00000 + C 0.11606 3.59714 -0.18696 -0.06086 0.04147 0.01082 25.88694 -1026.70519 -1113.33815 -0.00917 0.00000 0.00000 0.00000 + C 1.47084 3.66949 -0.13233 0.04594 -0.00595 0.02887 -897.73853 1660.40553 -2114.77234 0.01269 0.00000 0.00000 0.00000 + C 0.59624 2.41625 10.29095 0.04487 0.04727 0.00766 4.97013 148.43215 -2178.95726 0.00406 0.00000 0.00000 0.00000 + C 3.51561 2.55619 10.01567 -0.01497 -0.00505 -0.01297 2309.83842 -289.33269 2884.28983 0.00376 0.00000 0.00000 0.00000 + C 1.30989 3.64788 10.13858 0.01608 0.03629 -0.01155 452.17571 802.54412 -996.91183 0.01310 0.00000 0.00000 0.00000 + C 2.72944 3.77999 9.93526 0.02520 -0.03691 0.01976 -536.25851 1363.30184 574.32829 -0.00976 0.00000 0.00000 0.00000 + C 3.52996 -0.07582 -0.16297 0.10471 0.03895 0.01041 -1493.16677 -571.01252 -540.96726 -0.00780 0.00000 0.00000 0.00000 + C 6.42984 -0.04314 -0.13497 0.03136 -0.02994 -0.01951 -824.71772 -75.37186 -421.18853 -0.00309 0.00000 0.00000 0.00000 + C 4.33507 1.22921 -0.16605 -0.04225 -0.10305 0.00052 275.84887 47.86477 -851.02459 0.01551 0.00000 0.00000 0.00000 + C 5.70065 1.11253 -0.13728 0.06095 0.09128 -0.02496 -1508.37596 -542.13763 1512.30672 -0.00280 0.00000 0.00000 0.00000 + C 4.95571 0.03287 9.93442 -0.02849 -0.02504 0.00481 -810.94690 994.10299 1495.76502 -0.03014 0.00000 0.00000 0.00000 + C 7.73533 0.08021 10.29559 0.03761 -0.01993 -0.00856 1539.48049 -70.59418 -2167.34388 -0.00605 0.00000 0.00000 0.00000 + C 5.68395 1.25626 10.04798 -0.02364 -0.02632 0.02478 -534.64030 382.24710 -269.81132 0.00159 0.00000 0.00000 0.00000 + C 7.08743 1.29930 10.38210 -0.04883 0.01247 -0.02936 -551.22152 84.73901 206.60790 0.01708 0.00000 0.00000 0.00000 + C 3.62732 2.36876 -0.17924 -0.00916 0.08653 0.02425 -861.53281 -893.44305 -67.27024 0.01161 0.00000 0.00000 0.00000 + C 6.50721 2.44354 -0.33406 -0.10682 -0.03510 0.03654 -240.96465 -581.93803 -1141.28197 -0.02153 0.00000 0.00000 0.00000 + C 4.34242 3.65112 -0.18181 -0.05746 -0.01860 -0.01327 1010.68110 1029.25252 257.44767 -0.01041 0.00000 0.00000 0.00000 + C 5.72002 3.65237 -0.28293 0.04114 -0.00338 0.00650 -1778.64392 -1973.59986 413.30452 0.01038 0.00000 0.00000 0.00000 + C 4.91245 2.42337 10.06127 0.02273 0.05685 -0.01128 884.21989 -767.46621 790.87215 0.00454 0.00000 0.00000 0.00000 + C 7.71320 2.56451 10.41500 0.01751 -0.03549 -0.01879 547.30318 742.16159 811.01454 -0.00890 0.00000 0.00000 0.00000 + C 5.64523 3.66072 10.05841 -0.06421 0.04694 -0.00473 1054.07251 -736.17971 -712.83611 0.01662 0.00000 0.00000 0.00000 + C 6.98164 3.78105 10.20041 0.07262 -0.02163 0.02201 -548.23746 -1018.85699 -77.35151 0.01187 0.00000 0.00000 0.00000 +32 +time= 151.000 (fs) Energy= -186.41242 (Hartree) Temperature= 1471.562 (Given Temp.= 948.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59519 -0.03016 -0.15770 -0.08625 -0.09635 0.00079 289.33594 -30.55123 962.26102 0.00410 0.00000 0.00000 0.00000 + C 2.18137 -0.00785 -0.06815 -0.06301 0.02127 -0.01225 -731.95691 -87.32558 -817.67845 0.01457 0.00000 0.00000 0.00000 + C -0.03990 1.12595 0.06643 0.10181 0.12458 -0.02244 -896.56471 -541.24259 -220.97759 0.00668 0.00000 0.00000 0.00000 + C 1.46666 1.27990 -0.01848 -0.01891 -0.06061 0.02391 -489.06998 501.63536 1063.17041 -0.02181 0.00000 0.00000 0.00000 + C 0.67808 -0.00466 10.16395 -0.00981 0.02532 0.02834 588.69483 -459.27327 -385.11375 -0.00908 0.00000 0.00000 0.00000 + C 3.48965 0.07230 9.89090 0.01269 0.01237 0.00849 2818.87939 518.11331 -2.64518 -0.00547 0.00000 0.00000 0.00000 + C 1.46228 1.25165 10.28639 -0.08588 -0.01304 -0.03370 821.31298 -843.17224 1036.75495 -0.01919 0.00000 0.00000 0.00000 + C 2.82624 1.34292 10.00691 0.00176 -0.03077 0.01425 1156.93025 -444.87350 1015.30198 0.02834 0.00000 0.00000 0.00000 + C 7.81640 2.43849 -0.08912 0.05965 -0.04270 -0.00831 -554.76097 1395.81805 123.62985 0.01521 0.00000 0.00000 0.00000 + C 2.21214 2.46557 0.07879 -0.01458 -0.01255 -0.05287 -680.42063 953.08758 922.05209 -0.01753 0.00000 0.00000 0.00000 + C 0.11376 3.58816 -0.19814 -0.06093 0.05665 0.01216 -230.21190 -897.51902 -1117.62262 -0.00524 0.00000 0.00000 0.00000 + C 1.46340 3.68659 -0.15321 0.04826 -0.02422 0.03380 -743.87399 1709.84257 -2087.78691 0.01396 0.00000 0.00000 0.00000 + C 0.59818 2.41980 10.26851 0.05063 0.04198 0.01450 194.89143 354.93824 -2244.48033 -0.00138 0.00000 0.00000 0.00000 + C 3.53911 2.55295 10.04526 -0.04201 0.00141 -0.01837 2350.37140 -323.67612 2959.02492 -0.00202 0.00000 0.00000 0.00000 + C 1.31529 3.65780 10.12768 0.01551 0.02299 -0.01081 540.46651 991.99921 -1090.54940 0.01872 0.00000 0.00000 0.00000 + C 2.72490 3.79268 9.94210 0.04838 -0.04685 0.01930 -453.80479 1268.53550 683.66268 -0.01720 0.00000 0.00000 0.00000 + C 3.51878 -0.08014 -0.16818 0.11586 0.04253 0.01028 -1117.60003 -432.01941 -521.28622 -0.00976 0.00000 0.00000 0.00000 + C 6.42255 -0.04519 -0.14020 0.02912 -0.03627 -0.01555 -729.17516 -205.34440 -522.62879 -0.01345 0.00000 0.00000 0.00000 + C 4.33617 1.22535 -0.17492 -0.06301 -0.09740 0.00386 109.66512 -385.61573 -887.07991 0.01867 0.00000 0.00000 0.00000 + C 5.68746 1.11072 -0.12253 0.07864 0.08316 -0.03058 -1318.46678 -180.62913 1474.72137 0.00130 0.00000 0.00000 0.00000 + C 4.94603 0.04220 9.95025 -0.00889 -0.03789 -0.00071 -967.80244 932.92147 1583.30919 -0.02898 0.00000 0.00000 0.00000 + C 7.75301 0.07863 10.27258 0.01515 -0.01533 -0.00277 1767.66134 -158.00623 -2300.91296 -0.01200 0.00000 0.00000 0.00000 + C 5.67736 1.25914 10.04620 -0.01135 -0.03413 0.02875 -658.57324 288.16061 -177.21419 0.00546 0.00000 0.00000 0.00000 + C 7.07961 1.30071 10.38302 -0.03169 0.00579 -0.03103 -782.38313 141.24403 91.75782 0.00867 0.00000 0.00000 0.00000 + C 3.61793 2.36308 -0.17892 -0.00191 0.09231 0.02438 -938.93386 -567.80095 32.19946 0.00620 0.00000 0.00000 0.00000 + C 6.50018 2.43597 -0.34444 -0.10452 -0.03360 0.04237 -703.34232 -756.49101 -1038.11302 -0.02479 0.00000 0.00000 0.00000 + C 4.35056 3.66109 -0.17968 -0.08705 -0.03460 -0.01274 813.20901 996.87952 212.87890 -0.00538 0.00000 0.00000 0.00000 + C 5.70317 3.63161 -0.27834 0.06669 0.01782 0.00281 -1684.61900 -2076.56418 459.33544 0.01726 0.00000 0.00000 0.00000 + C 4.92265 2.41775 10.06905 0.02148 0.06789 -0.01118 1020.07082 -561.63639 778.69489 0.01503 0.00000 0.00000 0.00000 + C 7.71965 2.57077 10.42268 0.01169 -0.04780 -0.02247 645.92807 625.46997 768.02344 -0.00596 0.00000 0.00000 0.00000 + C 5.65353 3.65501 10.05076 -0.07440 0.05312 -0.00123 830.01307 -570.81381 -764.89124 0.00864 0.00000 0.00000 0.00000 + C 6.97899 3.76949 10.20053 0.08668 -0.00513 0.01930 -265.87033 -1156.09064 12.20216 0.01642 0.00000 0.00000 0.00000 +32 +time= 152.000 (fs) Energy= -186.39537 (Hartree) Temperature= 1463.540 (Given Temp.= 947.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.59582 -0.03454 -0.14766 -0.09317 -0.09419 -0.00453 -62.81191 -438.07139 1003.94044 0.00343 0.00000 0.00000 0.00000 + C 2.17110 -0.00786 -0.07717 -0.05501 0.03072 -0.01066 -1026.83243 -1.09179 -901.99230 0.01616 0.00000 0.00000 0.00000 + C -0.04493 1.12558 0.06318 0.10172 0.12824 -0.01934 -502.96705 -37.48844 -324.47534 0.00663 0.00000 0.00000 0.00000 + C 1.46078 1.28256 -0.00641 -0.01925 -0.05732 0.01968 -588.28539 266.04407 1206.37899 -0.02112 0.00000 0.00000 0.00000 + C 0.68379 -0.00836 10.16114 -0.01014 0.03493 0.02596 570.83815 -370.79949 -280.98217 0.00180 0.00000 0.00000 0.00000 + C 3.51950 0.07821 9.89123 -0.02082 0.00628 0.01202 2984.88310 590.96658 33.01362 0.00460 0.00000 0.00000 0.00000 + C 1.46720 1.24233 10.29575 -0.08095 -0.00166 -0.03880 491.95637 -931.81509 935.96088 -0.02483 0.00000 0.00000 0.00000 + C 2.83834 1.33699 10.01807 0.00287 -0.02155 0.01606 1210.54834 -592.36756 1115.87756 0.02597 0.00000 0.00000 0.00000 + C 7.81315 2.45120 -0.08818 0.04749 -0.06081 -0.01109 -325.32138 1271.44150 93.48127 0.01223 0.00000 0.00000 0.00000 + C 2.20445 2.47495 0.08614 -0.01332 -0.01492 -0.05625 -769.04425 938.19439 735.85215 -0.02150 0.00000 0.00000 0.00000 + C 0.10879 3.58122 -0.20925 -0.05669 0.07020 0.01357 -496.33513 -694.43387 -1110.98249 0.00007 0.00000 0.00000 0.00000 + C 1.45770 3.70335 -0.17350 0.04547 -0.04231 0.03804 -569.99856 1675.90956 -2028.56353 0.01496 0.00000 0.00000 0.00000 + C 0.60235 2.42526 10.24578 0.05379 0.03522 0.02122 416.20842 546.14495 -2272.92564 -0.00731 0.00000 0.00000 0.00000 + C 3.56178 2.54965 10.07525 -0.06671 0.00556 -0.02360 2267.00285 -330.63869 2999.55600 -0.00775 0.00000 0.00000 0.00000 + C 1.32157 3.66909 10.11588 0.01565 0.00854 -0.00972 627.46362 1128.53425 -1179.65914 0.02365 0.00000 0.00000 0.00000 + C 2.72222 3.80389 9.95002 0.06941 -0.05335 0.01850 -267.85325 1121.59305 792.27669 -0.02436 0.00000 0.00000 0.00000 + C 3.51205 -0.08284 -0.17317 0.11751 0.04541 0.01029 -673.59006 -269.91709 -498.77454 -0.01159 0.00000 0.00000 0.00000 + C 6.41619 -0.04885 -0.14629 0.02675 -0.03914 -0.01082 -635.45752 -366.46552 -609.09669 -0.02161 0.00000 0.00000 0.00000 + C 4.33465 1.21724 -0.18398 -0.07964 -0.08557 0.00711 -151.63786 -811.74579 -906.23599 0.02030 0.00000 0.00000 0.00000 + C 5.67707 1.11235 -0.10848 0.09122 0.07161 -0.03586 -1039.43205 162.87606 1404.54508 0.00429 0.00000 0.00000 0.00000 + C 4.93559 0.05030 9.96669 0.01528 -0.04832 -0.00588 -1043.86404 810.36154 1643.46722 -0.02519 0.00000 0.00000 0.00000 + C 7.77203 0.07634 10.24854 -0.00854 -0.01009 0.00363 1902.09701 -228.94697 -2404.43580 -0.01760 0.00000 0.00000 0.00000 + C 5.67003 1.26070 10.04557 0.00138 -0.03991 0.03199 -732.70314 155.75248 -63.09798 0.00825 0.00000 0.00000 0.00000 + C 7.07013 1.30243 10.38267 -0.01313 -0.00221 -0.03264 -947.21388 171.29406 -35.45292 -0.00027 0.00000 0.00000 0.00000 + C 3.60809 2.36107 -0.17756 0.00497 0.09062 0.02416 -984.42043 -201.17669 136.27023 0.00096 0.00000 0.00000 0.00000 + C 6.48845 2.42669 -0.35345 -0.09406 -0.03167 0.04869 -1172.14279 -928.35168 -900.88930 -0.02814 0.00000 0.00000 0.00000 + C 4.35534 3.67000 -0.17800 -0.11116 -0.04744 -0.01209 478.59120 890.73880 167.60262 0.00045 0.00000 0.00000 0.00000 + C 5.68847 3.61076 -0.27345 0.08715 0.03664 -0.00099 -1470.56322 -2084.26351 489.48811 0.02439 0.00000 0.00000 0.00000 + C 4.93416 2.41478 10.07668 0.01837 0.07642 -0.01116 1151.39079 -297.74699 762.56155 0.02559 0.00000 0.00000 0.00000 + C 7.72686 2.57526 10.42972 0.00665 -0.05821 -0.02604 721.02865 448.85114 703.86319 -0.00228 0.00000 0.00000 0.00000 + C 5.65902 3.65132 10.04276 -0.07666 0.05752 0.00311 549.40557 -369.55393 -800.62778 -0.00004 0.00000 0.00000 0.00000 + C 6.97988 3.75725 10.20147 0.09349 0.01081 0.01544 89.06024 -1223.82793 94.05600 0.01988 0.00000 0.00000 0.00000 +32 +time= 153.000 (fs) Energy= -186.38347 (Hartree) Temperature= 1467.330 (Given Temp.= 946.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.60039 -0.04304 -0.13746 -0.09262 -0.07878 -0.00796 -456.91548 -849.60150 1019.94793 0.00069 0.00000 0.00000 0.00000 + C 2.15816 -0.00658 -0.08695 -0.03956 0.03855 -0.00871 -1294.09914 128.09112 -978.33475 0.01695 0.00000 0.00000 0.00000 + C -0.04586 1.13059 0.05901 0.09394 0.11750 -0.01783 -92.62619 500.65395 -417.15245 0.00459 0.00000 0.00000 0.00000 + C 1.45388 1.28290 0.00690 -0.01892 -0.05133 0.01452 -689.80171 34.19405 1331.28269 -0.01854 0.00000 0.00000 0.00000 + C 0.68927 -0.01073 10.15933 -0.01009 0.04334 0.02301 548.11056 -236.82510 -181.60239 0.01346 0.00000 0.00000 0.00000 + C 3.54952 0.08459 9.89208 -0.05920 -0.00051 0.01492 3001.52902 638.02947 84.71580 0.01541 0.00000 0.00000 0.00000 + C 1.46888 1.23262 10.30381 -0.07147 0.01056 -0.04345 168.58839 -971.35628 805.42793 -0.03028 0.00000 0.00000 0.00000 + C 2.85099 1.32996 10.03029 0.00151 -0.01203 0.01786 1264.90378 -703.70889 1222.39820 0.02208 0.00000 0.00000 0.00000 + C 7.81178 2.46180 -0.08768 0.03157 -0.07679 -0.01448 -136.90678 1060.03086 50.07999 0.00959 0.00000 0.00000 0.00000 + C 2.19593 2.48404 0.09139 -0.01135 -0.01710 -0.05884 -851.91265 908.19883 524.90074 -0.02475 0.00000 0.00000 0.00000 + C 0.10127 3.57698 -0.22017 -0.04905 0.08109 0.01502 -752.11667 -423.37209 -1092.68962 0.00636 0.00000 0.00000 0.00000 + C 1.45372 3.71892 -0.19289 0.03808 -0.05934 0.04143 -398.61853 1556.41006 -1939.34983 0.01578 0.00000 0.00000 0.00000 + C 0.60892 2.43239 10.22315 0.05409 0.02726 0.02782 657.04833 713.36780 -2263.00951 -0.01339 0.00000 0.00000 0.00000 + C 3.58244 2.54646 10.10530 -0.08711 0.00806 -0.02816 2065.50877 -318.79775 3005.00826 -0.01317 0.00000 0.00000 0.00000 + C 1.32872 3.68113 10.10326 0.01661 -0.00591 -0.00828 715.22556 1203.85542 -1261.73552 0.02744 0.00000 0.00000 0.00000 + C 2.72237 3.81325 9.95900 0.08653 -0.05729 0.01744 14.81222 936.30917 897.77655 -0.03104 0.00000 0.00000 0.00000 + C 3.51002 -0.08372 -0.17790 0.10941 0.04755 0.01038 -202.75361 -88.29992 -472.90559 -0.01292 0.00000 0.00000 0.00000 + C 6.41074 -0.05429 -0.15305 0.02474 -0.03907 -0.00546 -545.08454 -543.92331 -675.87401 -0.02662 0.00000 0.00000 0.00000 + C 4.32973 1.20524 -0.19306 -0.08860 -0.06905 0.01058 -491.92689 -1200.07073 -907.96120 0.02024 0.00000 0.00000 0.00000 + C 5.67015 1.11705 -0.09546 0.09569 0.05737 -0.04097 -691.96545 469.80872 1302.70714 0.00561 0.00000 0.00000 0.00000 + C 4.92543 0.05666 9.98345 0.04385 -0.05634 -0.01021 -1016.03817 635.36031 1676.12117 -0.01868 0.00000 0.00000 0.00000 + C 7.79136 0.07355 10.22381 -0.03187 -0.00523 0.01038 1932.58002 -279.39604 -2473.10597 -0.02254 0.00000 0.00000 0.00000 + C 5.66251 1.26063 10.04627 0.01371 -0.04257 0.03453 -752.46424 -6.70032 69.26580 0.00978 0.00000 0.00000 0.00000 + C 7.05978 1.30411 10.38093 0.00549 -0.01043 -0.03410 -1035.52768 167.98807 -174.00390 -0.00892 0.00000 0.00000 0.00000 + C 3.59811 2.36280 -0.17513 0.01068 0.08322 0.02348 -997.87123 173.00616 242.65297 -0.00345 0.00000 0.00000 0.00000 + C 6.47237 2.41575 -0.36073 -0.07698 -0.02909 0.05494 -1608.74159 -1093.98808 -727.53493 -0.03054 0.00000 0.00000 0.00000 + C 4.35562 3.67722 -0.17677 -0.12555 -0.05757 -0.01156 27.69658 722.24520 122.61353 0.00596 0.00000 0.00000 0.00000 + C 5.67691 3.59074 -0.26842 0.09847 0.05289 -0.00439 -1155.26627 -2002.90755 502.43220 0.03080 0.00000 0.00000 0.00000 + C 4.94685 2.41491 10.08410 0.01306 0.08118 -0.01111 1268.89102 13.34983 742.24571 0.03552 0.00000 0.00000 0.00000 + C 7.73461 2.57745 10.43591 0.00287 -0.06596 -0.02955 774.17822 219.65782 618.88215 0.00182 0.00000 0.00000 0.00000 + C 5.66148 3.64991 10.03460 -0.06994 0.06040 0.00822 246.09809 -140.50514 -815.48194 -0.00906 0.00000 0.00000 0.00000 + C 6.98473 3.74504 10.20310 0.09195 0.02545 0.01035 485.46624 -1221.10416 162.28287 0.02183 0.00000 0.00000 0.00000 +32 +time= 154.000 (fs) Energy= -186.37748 (Hartree) Temperature= 1495.918 (Given Temp.= 945.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.60898 -0.05509 -0.12729 -0.08572 -0.05301 -0.01032 -859.21008 -1205.58224 1017.04054 -0.00326 0.00000 0.00000 0.00000 + C 2.14317 -0.00364 -0.09739 -0.01898 0.04403 -0.00640 -1498.76256 293.69861 -1044.12333 0.01682 0.00000 0.00000 0.00000 + C -0.04287 1.14067 0.05397 0.07937 0.09524 -0.01709 298.80670 1008.68002 -504.42158 0.00121 0.00000 0.00000 0.00000 + C 1.44599 1.28110 0.02122 -0.01750 -0.04281 0.00858 -789.82343 -180.20125 1432.03149 -0.01441 0.00000 0.00000 0.00000 + C 0.69449 -0.01135 10.15842 -0.00956 0.04937 0.01950 522.16355 -62.03059 -90.43443 0.02520 0.00000 0.00000 0.00000 + C 3.57794 0.09114 9.89358 -0.09951 -0.00754 0.01693 2842.82923 654.94958 149.89437 0.02629 0.00000 0.00000 0.00000 + C 1.46762 1.22306 10.31028 -0.05818 0.02330 -0.04737 -126.29055 -956.10080 647.17222 -0.03526 0.00000 0.00000 0.00000 + C 2.86408 1.32220 10.04363 -0.00244 -0.00267 0.01943 1309.04950 -775.21245 1333.88869 0.01713 0.00000 0.00000 0.00000 + C 7.81170 2.46950 -0.08777 0.01496 -0.08949 -0.01808 -8.52410 769.49037 -9.18044 0.00696 0.00000 0.00000 0.00000 + C 2.18668 2.49267 0.09433 -0.00885 -0.01914 -0.06047 -924.99232 863.60018 293.68442 -0.02706 0.00000 0.00000 0.00000 + C 0.09147 3.57603 -0.23080 -0.03955 0.08789 0.01654 -980.41681 -95.75635 -1062.30477 0.01295 0.00000 0.00000 0.00000 + C 1.45121 3.73245 -0.21112 0.02749 -0.07396 0.04382 -250.72610 1353.91435 -1823.41776 0.01643 0.00000 0.00000 0.00000 + C 0.61795 2.44089 10.20101 0.05160 0.01835 0.03437 903.66102 849.08403 -2213.88489 -0.01913 0.00000 0.00000 0.00000 + C 3.60005 2.54351 10.13507 -0.10149 0.00963 -0.03209 1761.70446 -294.49441 2976.69385 -0.01808 0.00000 0.00000 0.00000 + C 1.33678 3.69328 10.08992 0.01840 -0.01910 -0.00646 806.31238 1215.02860 -1334.17761 0.02967 0.00000 0.00000 0.00000 + C 2.72615 3.82049 9.96898 0.09835 -0.05944 0.01625 378.37581 723.89055 997.81561 -0.03699 0.00000 0.00000 0.00000 + C 3.51252 -0.08263 -0.18234 0.09248 0.04827 0.01047 250.29687 108.60756 -443.45332 -0.01310 0.00000 0.00000 0.00000 + C 6.40617 -0.06153 -0.16024 0.02317 -0.03661 0.00028 -457.53441 -724.15365 -718.96082 -0.02838 0.00000 0.00000 0.00000 + C 4.32095 1.18998 -0.20197 -0.08717 -0.04868 0.01450 -878.41805 -1525.72103 -890.66533 0.01858 0.00000 0.00000 0.00000 + C 5.66704 1.12429 -0.08376 0.09021 0.04061 -0.04596 -311.08773 724.60004 1169.76208 0.00500 0.00000 0.00000 0.00000 + C 4.91681 0.06084 10.00028 0.07489 -0.06181 -0.01346 -862.39456 417.93606 1683.38199 -0.01001 0.00000 0.00000 0.00000 + C 7.80992 0.07045 10.19877 -0.05330 -0.00149 0.01735 1856.61392 -309.69308 -2503.44256 -0.02657 0.00000 0.00000 0.00000 + C 5.65533 1.25878 10.04843 0.02472 -0.04109 0.03635 -717.43428 -185.54425 216.24224 0.01015 0.00000 0.00000 0.00000 + C 7.04934 1.30540 10.37770 0.02301 -0.01818 -0.03522 -1043.42896 129.22780 -322.26102 -0.01640 0.00000 0.00000 0.00000 + C 3.58828 2.36808 -0.17165 0.01440 0.07170 0.02240 -982.85606 527.39411 348.45577 -0.00661 0.00000 0.00000 0.00000 + C 6.45257 2.40326 -0.36591 -0.05508 -0.02542 0.06047 -1979.82903 -1248.75788 -518.70339 -0.03086 0.00000 0.00000 0.00000 + C 4.35064 3.68225 -0.17600 -0.12712 -0.06559 -0.01134 -498.33025 502.25211 77.78871 0.01019 0.00000 0.00000 0.00000 + C 5.66915 3.57233 -0.26343 0.09790 0.06692 -0.00706 -776.57745 -1840.84263 499.05968 0.03543 0.00000 0.00000 0.00000 + C 4.96047 2.41845 10.09128 0.00526 0.08100 -0.01091 1361.61571 354.37947 717.84117 0.04405 0.00000 0.00000 0.00000 + C 7.74270 2.57695 10.44104 0.00057 -0.07059 -0.03310 809.38484 -50.59201 513.40203 0.00587 0.00000 0.00000 0.00000 + C 5.66108 3.65100 10.02655 -0.05505 0.06195 0.01396 -40.02185 108.76694 -805.31935 -0.01789 0.00000 0.00000 0.00000 + C 6.99359 3.73353 10.20520 0.08280 0.03824 0.00426 885.84459 -1150.81776 210.59574 0.02207 0.00000 0.00000 0.00000 +32 +time= 155.000 (fs) Energy= -186.37636 (Hartree) Temperature= 1547.935 (Given Temp.= 944.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.62137 -0.06967 -0.11730 -0.07444 -0.02202 -0.01245 -1239.14042 -1457.09784 998.86084 -0.00713 0.00000 0.00000 0.00000 + C 2.12702 0.00121 -0.10836 0.00351 0.04614 -0.00381 -1615.10174 485.20811 -1096.61517 0.01555 0.00000 0.00000 0.00000 + C -0.03649 1.15499 0.04808 0.05978 0.06659 -0.01612 638.34591 1432.12629 -588.37429 -0.00248 0.00000 0.00000 0.00000 + C 1.43716 1.27746 0.03625 -0.01438 -0.03198 0.00198 -882.50754 -363.78359 1503.16340 -0.00939 0.00000 0.00000 0.00000 + C 0.69944 -0.00992 10.15831 -0.00850 0.05187 0.01550 495.00236 143.08161 -11.06875 0.03633 0.00000 0.00000 0.00000 + C 3.60291 0.09754 9.89582 -0.13664 -0.01469 0.01811 2496.30456 639.50526 224.43380 0.03615 0.00000 0.00000 0.00000 + C 1.46389 1.21424 10.31493 -0.04222 0.03619 -0.05036 -372.90864 -882.10228 464.82436 -0.03926 0.00000 0.00000 0.00000 + C 2.87739 1.31415 10.05811 -0.00880 0.00621 0.02057 1331.04875 -805.44290 1448.02138 0.01190 0.00000 0.00000 0.00000 + C 7.81224 2.47364 -0.08862 0.00035 -0.09731 -0.02159 53.88197 413.88140 -85.10554 0.00387 0.00000 0.00000 0.00000 + C 2.17684 2.50072 0.09481 -0.00607 -0.02113 -0.06105 -984.82334 804.76703 47.78927 -0.02825 0.00000 0.00000 0.00000 + C 0.07977 3.57872 -0.24099 -0.02964 0.08898 0.01823 -1170.08819 269.74899 -1019.21602 0.01897 0.00000 0.00000 0.00000 + C 1.44979 3.74323 -0.22797 0.01513 -0.08462 0.04527 -141.85834 1077.69791 -1684.91942 0.01668 0.00000 0.00000 0.00000 + C 0.62937 2.45035 10.17976 0.04662 0.00894 0.04074 1141.87759 946.81875 -2124.53863 -0.02405 0.00000 0.00000 0.00000 + C 3.61386 2.54090 10.16423 -0.10870 0.01083 -0.03596 1380.26391 -261.41894 2915.60933 -0.02220 0.00000 0.00000 0.00000 + C 1.34581 3.70493 10.07598 0.02077 -0.02967 -0.00414 903.14305 1165.01617 -1394.05951 0.03017 0.00000 0.00000 0.00000 + C 2.73415 3.82542 9.97988 0.10397 -0.06029 0.01503 799.29355 492.95645 1090.37969 -0.04198 0.00000 0.00000 0.00000 + C 3.51896 -0.07950 -0.18644 0.06836 0.04655 0.01039 643.52600 313.33175 -410.54151 -0.01154 0.00000 0.00000 0.00000 + C 6.40245 -0.07049 -0.16759 0.02171 -0.03211 0.00618 -371.84289 -895.19416 -735.48269 -0.02777 0.00000 0.00000 0.00000 + C 4.30830 1.17231 -0.21049 -0.07470 -0.02460 0.01898 -1264.90417 -1766.99533 -851.91531 0.01561 0.00000 0.00000 0.00000 + C 5.66762 1.13342 -0.07370 0.07483 0.02088 -0.05066 58.81748 912.42337 1006.18579 0.00274 0.00000 0.00000 0.00000 + C 4.91111 0.06253 10.01696 0.10406 -0.06474 -0.01572 -570.17423 169.53086 1668.45961 -0.00012 0.00000 0.00000 0.00000 + C 7.82672 0.06722 10.17385 -0.07159 0.00080 0.02420 1679.23006 -323.51706 -2492.47003 -0.02960 0.00000 0.00000 0.00000 + C 5.64902 1.25516 10.05216 0.03378 -0.03491 0.03749 -631.62015 -362.09084 373.67208 0.00974 0.00000 0.00000 0.00000 + C 7.03962 1.30596 10.37293 0.03859 -0.02496 -0.03592 -972.82318 56.34239 -477.60801 -0.02199 0.00000 0.00000 0.00000 + C 3.57881 2.37648 -0.16714 0.01551 0.05736 0.02081 -946.80041 840.48761 450.75514 -0.00855 0.00000 0.00000 0.00000 + C 6.42998 2.38940 -0.36870 -0.02997 -0.01997 0.06444 -2259.10087 -1385.86015 -278.40483 -0.02825 0.00000 0.00000 0.00000 + C 4.34021 3.68465 -0.17567 -0.11526 -0.07173 -0.01137 -1042.66820 240.11774 32.21584 0.01255 0.00000 0.00000 0.00000 + C 5.66529 3.55627 -0.25861 0.08526 0.07893 -0.00892 -385.95361 -1606.04791 481.76165 0.03737 0.00000 0.00000 0.00000 + C 4.97464 2.42547 10.09818 -0.00495 0.07516 -0.01037 1417.12377 702.11602 689.80864 0.05037 0.00000 0.00000 0.00000 + C 7.75102 2.57347 10.44492 -0.00037 -0.07165 -0.03679 831.68614 -347.27620 387.49981 0.00932 0.00000 0.00000 0.00000 + C 5.65837 3.65471 10.01888 -0.03422 0.06209 0.01998 -271.41319 370.73377 -766.71721 -0.02554 0.00000 0.00000 0.00000 + C 7.00613 3.72334 10.20754 0.06832 0.04876 -0.00241 1254.18404 -1019.06430 233.59627 0.02076 0.00000 0.00000 0.00000 +32 +time= 156.000 (fs) Energy= -186.37814 (Hartree) Temperature= 1610.884 (Given Temp.= 943.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C -0.63711 -0.08543 -0.10764 -0.06060 0.00920 -0.01489 -1573.22607 -1576.48066 965.71064 -0.00966 0.00000 0.00000 0.00000 + C 2.11071 0.00808 -0.11969 0.02471 0.04386 -0.00108 -1630.94221 686.93191 -1133.22456 0.01295 0.00000 0.00000 0.00000 + C -0.02749 1.17236 0.04142 0.03709 0.03649 -0.01437 899.88999 1737.07260 -666.78029 -0.00530 0.00000 0.00000 0.00000 + C 1.42757 1.27242 0.05165 -0.00900 -0.01940 -0.00494 -959.18923 -504.12421 1539.74167 -0.00418 0.00000 0.00000 0.00000 + C 0.70413 -0.00630 10.15885 -0.00698 0.04995 0.01108 468.84203 362.26061 53.38862 0.04623 0.00000 0.00000 0.00000 + C 3.62264 0.10344 9.89887 -0.16353 -0.02197 0.01903 1973.11949 590.29281 304.23607 0.04368 0.00000 0.00000 0.00000 + C 1.45833 1.20676 10.31756 -0.02476 0.04884 -0.05219 -556.16586 -747.69436 263.39636 -0.04182 0.00000 0.00000 0.00000 + C 2.89059 1.30620 10.07372 -0.01704 0.01431 0.02114 1319.41840 -794.72426 1561.18206 0.00733 0.00000 0.00000 0.00000 + C 7.81280 2.47379 -0.09039 -0.01056 -0.09866 -0.02489 56.33745 15.57779 -176.84562 -0.00002 0.00000 0.00000 0.00000 + C 2.16655 2.50804 0.09275 -0.00318 -0.02310 -0.06042 -1028.73712 731.78289 -206.14030 -0.02822 0.00000 0.00000 0.00000 + C 0.06661 3.58519 -0.25061 -0.02041 0.08309 0.02007 -1315.87588 646.19829 -962.41242 0.02368 0.00000 0.00000 0.00000 + C 1.44898 3.75068 -0.24325 0.00268 -0.08980 0.04593 -81.39671 744.87550 -1527.83047 0.01621 0.00000 0.00000 0.00000 + C 0.64295 2.46037 10.15982 0.03957 -0.00065 0.04655 1357.98723 1002.01779 -1994.65380 -0.02777 0.00000 0.00000 0.00000 + C 3.62338 2.53869 10.19243 -0.10852 0.01217 -0.03982 952.64018 -221.12945 2820.52271 -0.02544 0.00000 0.00000 0.00000 + C 1.35588 3.71556 10.06160 0.02331 -0.03661 -0.00121 1006.87559 1063.19056 -1437.69479 0.02887 0.00000 0.00000 0.00000 + C 2.74663 3.82793 9.99162 0.10313 -0.06014 0.01376 1248.27958 250.64211 1173.64399 -0.04560 0.00000 0.00000 0.00000 + C 3.52837 -0.07437 -0.19019 0.03895 0.04083 0.01010 940.95864 513.52411 -374.95197 -0.00795 0.00000 0.00000 0.00000 + C 6.39957 -0.08095 -0.17483 0.01969 -0.02578 0.01194 -288.26368 -1046.08973 -723.59347 -0.02596 0.00000 0.00000 0.00000 + C 4.29229 1.15328 -0.21838 -0.05254 0.00342 0.02380 -1600.56514 -1902.98751 -788.82729 0.01185 0.00000 0.00000 0.00000 + C 5.67135 1.14359 -0.06556 0.05145 -0.00234 -0.05449 372.23268 1016.78759 813.71889 -0.00043 0.00000 0.00000 0.00000 + C 4.90964 0.06156 10.03331 0.12482 -0.06485 -0.01757 -146.64486 -97.44971 1634.30009 0.00957 0.00000 0.00000 0.00000 + C 7.84084 0.06395 10.14947 -0.08572 0.00177 0.03052 1412.12898 -326.26108 -2438.52736 -0.03154 0.00000 0.00000 0.00000 + C 5.64399 1.25001 10.05754 0.04045 -0.02414 0.03791 -502.58420 -514.60912 537.16260 0.00908 0.00000 0.00000 0.00000 + C 7.03131 1.30549 10.36656 0.05188 -0.03055 -0.03614 -830.13103 -46.73203 -636.57153 -0.02534 0.00000 0.00000 0.00000 + C 3.56981 2.38744 -0.16168 0.01381 0.04101 0.01870 -899.95764 1095.74756 546.08669 -0.00964 0.00000 0.00000 0.00000 + C 6.40571 2.37445 -0.36884 -0.00310 -0.01184 0.06615 -2426.83895 -1495.33769 -14.76074 -0.02233 0.00000 0.00000 0.00000 + C 4.32478 3.68410 -0.17582 -0.09217 -0.07548 -0.01153 -1543.41200 -54.69593 -14.66503 0.01289 0.00000 0.00000 0.00000 + C 5.66491 3.54320 -0.25408 0.06324 0.08847 -0.01008 -37.40725 -1306.92439 453.61187 0.03611 0.00000 0.00000 0.00000 + C 4.98887 2.43577 10.10477 -0.01717 0.06358 -0.00931 1423.17838 1029.07440 659.50885 0.05388 0.00000 0.00000 0.00000 + C 7.75948 2.56695 10.44733 -0.00032 -0.06873 -0.04059 845.83424 -652.83272 241.21878 0.01159 0.00000 0.00000 0.00000 + C 5.65417 3.66107 10.01190 -0.01050 0.06060 0.02584 -419.35785 636.86453 -697.84951 -0.03087 0.00000 0.00000 0.00000 + C 7.02176 3.71500 10.20982 0.05153 0.05638 -0.00903 1562.97282 -834.76817 227.89927 0.01816 0.00000 0.00000 0.00000 +32 +time= 157.000 (fs) Energy= -186.38058 (Hartree) Temperature= 1667.471 (Given Temp.= 942.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.86444 -0.10101 -0.09848 -0.04540 0.03711 -0.01755 -1845.19682 -1558.05349 915.93333 -0.01018 0.00000 0.00000 0.00000 + C 2.09522 0.01686 -0.13121 0.04233 0.03662 0.00156 -1548.68469 878.09099 -1151.95973 0.00890 0.00000 0.00000 0.00000 + C -0.01683 1.19147 0.03407 0.01284 0.00826 -0.01176 1065.48538 1910.75492 -734.97621 -0.00633 0.00000 0.00000 0.00000 + C 1.41748 1.26651 0.06703 -0.00110 -0.00588 -0.01170 -1008.74398 -591.15730 1538.56310 0.00058 0.00000 0.00000 0.00000 + C 0.70858 -0.00055 10.15985 -0.00548 0.04340 0.00622 445.65936 574.63145 100.16279 0.05419 0.00000 0.00000 0.00000 + C 3.63581 0.10850 9.90274 -0.17340 -0.02944 0.02059 1317.53645 506.33181 387.24247 0.04771 0.00000 0.00000 0.00000 + C 1.45167 1.20122 10.31806 -0.00699 0.06064 -0.05275 -666.22476 -553.91187 49.58327 -0.04255 0.00000 0.00000 0.00000 + C 2.90324 1.29875 10.09041 -0.02673 0.02135 0.02104 1265.12130 -745.19930 1668.78819 0.00413 0.00000 0.00000 0.00000 + C 7.81293 2.46984 -0.09322 -0.01735 -0.09262 -0.02787 13.10023 -394.69533 -282.61207 -0.00484 0.00000 0.00000 0.00000 + C 2.15600 2.51449 0.08815 -0.00046 -0.02514 -0.05848 -1054.94488 644.88537 -460.09824 -0.02701 0.00000 0.00000 0.00000 + C 0.05243 3.59519 -0.25952 -0.01240 0.06981 0.02202 -1417.39412 1000.03097 -891.03231 0.02662 0.00000 0.00000 0.00000 + C 1.44826 3.75449 -0.25681 -0.00877 -0.08838 0.04600 -71.30375 380.65255 -1355.94724 0.01482 0.00000 0.00000 0.00000 + C 0.65835 2.47049 10.14156 0.03093 -0.00998 0.05139 1539.67574 1011.94195 -1826.07471 -0.03003 0.00000 0.00000 0.00000 + C 3.62851 2.53696 10.21933 -0.10127 0.01388 -0.04341 513.09824 -173.27306 2690.34978 -0.02773 0.00000 0.00000 0.00000 + C 1.36705 3.72480 10.04700 0.02563 -0.03937 0.00243 1116.49538 924.27820 -1460.83364 0.02584 0.00000 0.00000 0.00000 + C 2.76356 3.82796 10.00407 0.09569 -0.05902 0.01241 1693.03976 3.58387 1245.67660 -0.04718 0.00000 0.00000 0.00000 + C 3.53952 -0.06747 -0.19357 0.00626 0.02955 0.00962 1114.81797 689.86284 -337.64726 -0.00224 0.00000 0.00000 0.00000 + C 6.39747 -0.09261 -0.18166 0.01638 -0.01787 0.01727 -209.97776 -1166.50183 -683.02538 -0.02392 0.00000 0.00000 0.00000 + C 4.27390 1.13415 -0.22537 -0.02352 0.03542 0.02853 -1839.33028 -1912.68807 -699.72903 0.00799 0.00000 0.00000 0.00000 + C 5.67726 1.15378 -0.05959 0.02323 -0.02893 -0.05665 590.93496 1019.87772 597.25322 -0.00381 0.00000 0.00000 0.00000 + C 4.91335 0.05787 10.04913 0.13055 -0.06166 -0.01988 370.78967 -368.49486 1581.78515 0.01774 0.00000 0.00000 0.00000 + C 7.85157 0.06072 10.12604 -0.09458 0.00175 0.03612 1073.24287 -322.97331 -2342.22493 -0.03234 0.00000 0.00000 0.00000 + C 5.64059 1.24380 10.06455 0.04485 -0.00959 0.03762 -340.63138 -621.50454 701.64909 0.00866 0.00000 0.00000 0.00000 + C 7.02507 1.30375 10.35861 0.06258 -0.03484 -0.03595 -624.75834 -174.39791 -794.95295 -0.02634 0.00000 0.00000 0.00000 + C 3.56127 2.40024 -0.15537 0.00946 0.02304 0.01610 -853.84443 1280.16207 630.76148 -0.01024 0.00000 0.00000 0.00000 + C 6.38101 2.35882 -0.36624 0.02427 0.00001 0.06524 -2470.28968 -1563.42421 260.27421 -0.01352 0.00000 0.00000 0.00000 + C 4.30531 3.68041 -0.17645 -0.06196 -0.07532 -0.01160 -1946.35198 -369.39233 -62.81667 0.01151 0.00000 0.00000 0.00000 + C 5.66717 3.53364 -0.24990 0.03624 0.09430 -0.01085 225.22854 -955.27069 417.39470 0.03165 0.00000 0.00000 0.00000 + C 5.00257 2.44883 10.11107 -0.03056 0.04699 -0.00751 1369.64732 1306.55007 629.09730 0.05427 0.00000 0.00000 0.00000 + C 7.76803 2.55748 10.44808 0.00044 -0.06180 -0.04449 855.14144 -946.99953 75.36821 0.01205 0.00000 0.00000 0.00000 + C 5.64949 3.67004 10.00591 0.01358 0.05708 0.03110 -468.36217 897.00916 -599.13938 -0.03310 0.00000 0.00000 0.00000 + C 7.03973 3.70889 10.21175 0.03482 0.06052 -0.01503 1797.02444 -610.70631 193.18686 0.01466 0.00000 0.00000 0.00000 +32 +time= 158.000 (fs) Energy= -186.38135 (Hartree) Temperature= 1699.392 (Given Temp.= 941.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.84400 -0.11514 -0.09000 -0.02939 0.05999 -0.02015 -2044.20232 -1413.23565 848.50887 -0.00873 0.00000 0.00000 0.00000 + C 2.08140 0.02721 -0.14273 0.05521 0.02456 0.00395 -1382.18319 1035.07682 -1152.15754 0.00349 0.00000 0.00000 0.00000 + C -0.00558 1.21103 0.02619 -0.01149 -0.01665 -0.00852 1124.93824 1956.14991 -787.98274 -0.00525 0.00000 0.00000 0.00000 + C 1.40729 1.26032 0.08202 0.00904 0.00755 -0.01797 -1019.20836 -618.96153 1499.05299 0.00455 0.00000 0.00000 0.00000 + C 0.71284 0.00703 10.16111 -0.00455 0.03285 0.00088 425.52262 757.94039 126.57336 0.05950 0.00000 0.00000 0.00000 + C 3.64187 0.11238 9.90749 -0.16313 -0.03713 0.02348 606.18342 387.21706 474.92441 0.04757 0.00000 0.00000 0.00000 + C 1.44468 1.19816 10.31637 0.01012 0.07087 -0.05194 -699.12161 -305.67307 -168.83235 -0.04125 0.00000 0.00000 0.00000 + C 2.91485 1.29214 10.10807 -0.03730 0.02718 0.02025 1161.65586 -660.99056 1765.77013 0.00258 0.00000 0.00000 0.00000 + C 7.81234 2.46203 -0.09722 -0.02073 -0.07927 -0.03047 -58.77248 -781.02207 -399.79292 -0.01028 0.00000 0.00000 0.00000 + C 2.14537 2.51993 0.08109 0.00189 -0.02721 -0.05518 -1063.01835 544.40278 -705.22848 -0.02492 0.00000 0.00000 0.00000 + C 0.03766 3.60814 -0.26757 -0.00542 0.04996 0.02394 -1477.10167 1295.33938 -804.87699 0.02764 0.00000 0.00000 0.00000 + C 1.44718 3.75465 -0.26854 -0.01854 -0.08013 0.04552 -108.09180 16.40924 -1173.07680 0.01234 0.00000 0.00000 0.00000 + C 0.67512 2.48026 10.12532 0.02122 -0.01857 0.05510 1676.86903 976.46142 -1623.57123 -0.03061 0.00000 0.00000 0.00000 + C 3.62947 2.53579 10.24459 -0.08790 0.01588 -0.04662 96.15235 -116.72314 2526.03216 -0.02902 0.00000 0.00000 0.00000 + C 1.37934 3.73247 10.03240 0.02744 -0.03826 0.00676 1229.25974 766.43067 -1459.24964 0.02134 0.00000 0.00000 0.00000 + C 2.78456 3.82555 10.01712 0.08193 -0.05682 0.01075 2099.67704 -241.11764 1304.40141 -0.04617 0.00000 0.00000 0.00000 + C 3.55099 -0.05930 -0.19656 -0.02746 0.01178 0.00900 1147.25814 816.41287 -299.70946 0.00517 0.00000 0.00000 0.00000 + C 6.39603 -0.10509 -0.18781 0.01113 -0.00864 0.02179 -143.29931 -1247.37050 -615.35523 -0.02205 0.00000 0.00000 0.00000 + C 4.25442 1.11638 -0.23123 0.00882 0.07040 0.03259 -1947.58310 -1776.93516 -585.45614 0.00471 0.00000 0.00000 0.00000 + C 5.68416 1.16284 -0.05593 -0.00656 -0.05778 -0.05648 690.70553 905.87631 365.84248 -0.00673 0.00000 0.00000 0.00000 + C 4.92249 0.05161 10.06421 0.11820 -0.05416 -0.02323 914.27772 -626.30537 1508.58497 0.02378 0.00000 0.00000 0.00000 + C 7.85844 0.05755 10.10398 -0.09731 0.00120 0.04111 687.29204 -317.59025 -2206.05414 -0.03199 0.00000 0.00000 0.00000 + C 5.63902 1.23715 10.07317 0.04721 0.00706 0.03659 -156.66764 -664.86916 861.75438 0.00863 0.00000 0.00000 0.00000 + C 7.02138 1.30055 10.34913 0.07045 -0.03765 -0.03539 -368.92033 -319.87708 -948.63092 -0.02501 0.00000 0.00000 0.00000 + C 3.55308 2.41407 -0.14836 0.00299 0.00370 0.01308 -819.61851 1383.15008 701.20902 -0.01045 0.00000 0.00000 0.00000 + C 6.35717 2.34309 -0.36092 0.05081 0.01634 0.06169 -2384.07417 -1572.48204 532.34384 -0.00282 0.00000 0.00000 0.00000 + C 4.28317 3.67357 -0.17756 -0.02904 -0.06957 -0.01150 -2214.60723 -683.85776 -111.24663 0.00894 0.00000 0.00000 0.00000 + C 5.67093 3.52795 -0.24616 0.00870 0.09489 -0.01148 376.77842 -569.79089 374.87598 0.02438 0.00000 0.00000 0.00000 + C 5.01508 2.46392 10.11708 -0.04392 0.02717 -0.00496 1250.90010 1509.03976 601.62928 0.05149 0.00000 0.00000 0.00000 + C 7.77665 2.54539 10.44700 0.00169 -0.05108 -0.04830 861.94353 -1208.73902 -108.62978 0.01042 0.00000 0.00000 0.00000 + C 5.64534 3.68143 10.00118 0.03624 0.05064 0.03540 -414.79647 1138.95049 -473.65285 -0.03197 0.00000 0.00000 0.00000 + C 7.05925 3.70526 10.21307 0.01957 0.06071 -0.02001 1951.85271 -363.31630 132.00055 0.01071 0.00000 0.00000 0.00000 +32 +time= 159.000 (fs) Energy= -186.37855 (Hartree) Temperature= 1689.969 (Given Temp.= 940.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.82237 -0.12678 -0.08236 -0.01259 0.07736 -0.02236 -2163.25159 -1163.65769 764.28928 -0.00592 0.00000 0.00000 0.00000 + C 2.06988 0.03857 -0.15408 0.06317 0.00884 0.00607 -1152.41191 1135.38980 -1134.43304 -0.00270 0.00000 0.00000 0.00000 + C 0.00518 1.22988 0.01796 -0.03435 -0.03800 -0.00505 1076.15775 1885.06742 -822.23884 -0.00252 0.00000 0.00000 0.00000 + C 1.39748 1.25445 0.09626 0.02055 0.01974 -0.02352 -980.63436 -587.01152 1423.07476 0.00765 0.00000 0.00000 0.00000 + C 0.71690 0.01595 10.16242 -0.00442 0.01969 -0.00483 406.24020 892.81068 130.10900 0.06161 0.00000 0.00000 0.00000 + C 3.64119 0.11471 9.91320 -0.13542 -0.04458 0.02766 -68.57503 233.36058 571.41356 0.04350 0.00000 0.00000 0.00000 + C 1.43811 1.19804 10.31254 0.02570 0.07855 -0.04983 -656.45760 -12.44940 -383.22019 -0.03792 0.00000 0.00000 0.00000 + C 2.92492 1.28666 10.12654 -0.04798 0.03158 0.01869 1006.17525 -547.89115 1847.42261 0.00238 0.00000 0.00000 0.00000 + C 7.81090 2.45096 -0.10247 -0.02206 -0.05989 -0.03253 -144.34459 -1107.62889 -525.20491 -0.01559 0.00000 0.00000 0.00000 + C 2.13483 2.52424 0.07177 0.00375 -0.02932 -0.05055 -1053.93348 431.37037 -932.36714 -0.02216 0.00000 0.00000 0.00000 + C 0.02269 3.62314 -0.27462 0.00093 0.02577 0.02562 -1497.75855 1500.28537 -704.96310 0.02688 0.00000 0.00000 0.00000 + C 1.44534 3.75150 -0.27838 -0.02650 -0.06591 0.04445 -184.54893 -314.68407 -983.55182 0.00887 0.00000 0.00000 0.00000 + C 0.69274 2.48924 10.11138 0.01102 -0.02578 0.05755 1762.58428 898.62033 -1393.95620 -0.02943 0.00000 0.00000 0.00000 + C 3.62680 2.53528 10.26790 -0.06985 0.01766 -0.04948 -267.16659 -50.94887 2330.47967 -0.02929 0.00000 0.00000 0.00000 + C 1.39275 3.73854 10.01811 0.02830 -0.03408 0.01179 1341.19362 607.45927 -1429.56689 0.01563 0.00000 0.00000 0.00000 + C 2.80891 3.82080 10.03059 0.06252 -0.05324 0.00862 2435.75078 -475.57677 1347.32529 -0.04232 0.00000 0.00000 0.00000 + C 3.56131 -0.05066 -0.19919 -0.05948 -0.01148 0.00831 1032.46208 864.17289 -262.12700 0.01315 0.00000 0.00000 0.00000 + C 6.39506 -0.11790 -0.19306 0.00361 0.00159 0.02527 -97.11617 -1281.57941 -524.56762 -0.02012 0.00000 0.00000 0.00000 + C 4.23534 1.10154 -0.23573 0.04081 0.10542 0.03562 -1908.84372 -1483.93467 -450.06331 0.00223 0.00000 0.00000 0.00000 + C 5.69079 1.16950 -0.05461 -0.03489 -0.08637 -0.05401 662.80288 666.07763 132.08533 -0.00882 0.00000 0.00000 0.00000 + C 4.93651 0.04312 10.07832 0.09028 -0.04138 -0.02735 1401.65119 -849.34828 1410.85478 0.02781 0.00000 0.00000 0.00000 + C 7.86129 0.05443 10.08365 -0.09354 0.00053 0.04556 284.38223 -312.22722 -2033.55771 -0.03052 0.00000 0.00000 0.00000 + C 5.63941 1.23080 10.08329 0.04774 0.02373 0.03482 38.59552 -634.90851 1011.98820 0.00863 0.00000 0.00000 0.00000 + C 7.02060 1.29580 10.33819 0.07531 -0.03877 -0.03448 -77.37449 -475.05029 -1093.69738 -0.02155 0.00000 0.00000 0.00000 + C 3.54501 2.42804 -0.14081 -0.00484 -0.01668 0.00981 -806.27500 1396.83961 754.48238 -0.01012 0.00000 0.00000 0.00000 + C 6.33545 2.32806 -0.35305 0.07495 0.03658 0.05602 -2171.30950 -1503.11402 786.68967 0.00829 0.00000 0.00000 0.00000 + C 4.25985 3.66386 -0.17915 0.00298 -0.05691 -0.01123 -2332.00608 -970.50390 -158.57484 0.00586 0.00000 0.00000 0.00000 + C 5.67506 3.52618 -0.24288 -0.01598 0.08917 -0.01209 412.29747 -177.00585 327.03280 0.01502 0.00000 0.00000 0.00000 + C 5.02576 2.48012 10.12289 -0.05573 0.00634 -0.00182 1067.95073 1619.55226 580.47061 0.04573 0.00000 0.00000 0.00000 + C 7.78533 2.53120 10.44392 0.00317 -0.03721 -0.05184 867.91251 -1418.36401 -308.05052 0.00663 0.00000 0.00000 0.00000 + C 5.64270 3.69490 9.99791 0.05634 0.04006 0.03859 -264.56850 1346.88341 -326.78152 -0.02767 0.00000 0.00000 0.00000 + C 7.07955 3.70414 10.21356 0.00634 0.05685 -0.02380 2030.41961 -112.00510 49.20412 0.00678 0.00000 0.00000 0.00000 +32 +time= 160.000 (fs) Energy= -186.37181 (Hartree) Temperature= 1631.233 (Given Temp.= 939.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.80039 -0.13514 -0.07570 0.00507 0.08922 -0.02392 -2197.69545 -835.72162 666.11386 -0.00248 0.00000 0.00000 0.00000 + C 2.06105 0.05019 -0.16508 0.06678 -0.00882 0.00806 -883.00979 1162.68155 -1100.30710 -0.00888 0.00000 0.00000 0.00000 + C 0.01444 1.24702 0.00960 -0.05394 -0.05610 -0.00165 926.07512 1713.47942 -836.38862 0.00140 0.00000 0.00000 0.00000 + C 1.38860 1.24944 0.10940 0.03189 0.02967 -0.02842 -888.11333 -501.00559 1314.85493 0.00954 0.00000 0.00000 0.00000 + C 0.72075 0.02562 10.16351 -0.00494 0.00572 -0.01065 384.80764 966.74712 109.22917 0.06023 0.00000 0.00000 0.00000 + C 3.63493 0.11519 9.92001 -0.09703 -0.05077 0.03242 -625.67241 47.92129 680.76611 0.03656 0.00000 0.00000 0.00000 + C 1.43266 1.20115 10.30668 0.03892 0.08257 -0.04663 -545.34740 311.11345 -585.29938 -0.03272 0.00000 0.00000 0.00000 + C 2.93292 1.28253 10.14564 -0.05777 0.03431 0.01635 800.52866 -413.42325 1909.59019 0.00276 0.00000 0.00000 0.00000 + C 7.80856 2.43750 -0.10902 -0.02287 -0.03647 -0.03382 -233.98802 -1345.35232 -654.89939 -0.01982 0.00000 0.00000 0.00000 + C 2.12453 2.52732 0.06044 0.00500 -0.03141 -0.04475 -1029.99997 307.20608 -1133.01016 -0.01899 0.00000 0.00000 0.00000 + C 0.00787 3.63909 -0.28056 0.00687 0.00014 0.02694 -1481.86305 1594.38330 -593.74168 0.02460 0.00000 0.00000 0.00000 + C 1.44241 3.74567 -0.28630 -0.03279 -0.04753 0.04278 -292.17759 -583.54584 -792.57022 0.00480 0.00000 0.00000 0.00000 + C 0.71068 2.49710 10.09992 0.00087 -0.03107 0.05861 1793.84097 785.26101 -1145.74726 -0.02668 0.00000 0.00000 0.00000 + C 3.62128 2.53550 10.28898 -0.04875 0.01840 -0.05180 -552.64571 22.19272 2108.06414 -0.02833 0.00000 0.00000 0.00000 + C 1.40722 3.74316 10.00441 0.02788 -0.02799 0.01733 1446.97459 462.24685 -1369.50853 0.00893 0.00000 0.00000 0.00000 + C 2.83565 3.81389 10.04431 0.03871 -0.04815 0.00583 2673.66756 -690.97294 1372.03003 -0.03570 0.00000 0.00000 0.00000 + C 3.56911 -0.04256 -0.20144 -0.08689 -0.03654 0.00752 779.25539 809.99517 -225.77912 0.02046 0.00000 0.00000 0.00000 + C 6.39425 -0.13055 -0.19722 -0.00618 0.01251 0.02752 -81.45762 -1264.71380 -416.24794 -0.01745 0.00000 0.00000 0.00000 + C 4.21808 1.09116 -0.23873 0.06874 0.13577 0.03763 -1725.43613 -1037.90789 -299.72407 0.00034 0.00000 0.00000 0.00000 + C 5.69593 1.17255 -0.05552 -0.05923 -0.11081 -0.05000 513.84617 305.08099 -91.32869 -0.01034 0.00000 0.00000 0.00000 + C 4.95413 0.03299 10.09119 0.05322 -0.02275 -0.03136 1762.18463 -1012.89644 1286.94771 0.03039 0.00000 0.00000 0.00000 + C 7.86026 0.05135 10.06535 -0.08342 0.00012 0.04934 -103.07732 -307.51382 -1829.57300 -0.02792 0.00000 0.00000 0.00000 + C 5.64175 1.22548 10.09476 0.04656 0.03848 0.03240 234.91582 -532.07284 1147.29357 0.00802 0.00000 0.00000 0.00000 + C 7.02294 1.28949 10.32592 0.07689 -0.03789 -0.03316 233.38679 -630.86189 -1226.85692 -0.01630 0.00000 0.00000 0.00000 + C 3.53682 2.44121 -0.13292 -0.01301 -0.03770 0.00647 -819.70374 1316.96898 788.84710 -0.00901 0.00000 0.00000 0.00000 + C 6.31700 2.31466 -0.34294 0.09469 0.05815 0.04921 -1845.21574 -1340.38118 1011.09928 0.01802 0.00000 0.00000 0.00000 + C 4.23684 3.65189 -0.18118 0.03196 -0.03720 -0.01089 -2301.01092 -1197.06214 -203.49556 0.00305 0.00000 0.00000 0.00000 + C 5.67849 3.52809 -0.24014 -0.03600 0.07700 -0.01261 343.18483 191.61150 274.65375 0.00475 0.00000 0.00000 0.00000 + C 5.03405 2.49644 10.12857 -0.06442 -0.01313 0.00165 829.89920 1632.67446 568.36328 0.03739 0.00000 0.00000 0.00000 + C 7.79407 2.51560 10.43873 0.00494 -0.02125 -0.05483 874.01102 -1560.17154 -519.01269 0.00099 0.00000 0.00000 0.00000 + C 5.64239 3.70991 9.99626 0.07330 0.02433 0.04053 -30.40500 1501.03254 -165.22062 -0.02092 0.00000 0.00000 0.00000 + C 7.09996 3.70537 10.21307 -0.00499 0.04903 -0.02624 2040.24079 123.00667 -49.14219 0.00332 0.00000 0.00000 0.00000 +32 +time= 161.000 (fs) Energy= -186.36317 (Hartree) Temperature= 1532.434 (Given Temp.= 938.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.77894 -0.13971 -0.07011 0.02352 0.09579 -0.02475 -2145.42353 -457.51072 558.41489 0.00064 0.00000 0.00000 0.00000 + C 2.05508 0.06129 -0.17560 0.06687 -0.02632 0.01011 -596.26973 1109.83645 -1051.43403 -0.01425 0.00000 0.00000 0.00000 + C 0.02135 1.26161 0.00129 -0.06846 -0.07144 0.00150 691.37571 1458.69556 -831.18714 0.00594 0.00000 0.00000 0.00000 + C 1.38116 1.24572 0.12120 0.04131 0.03660 -0.03286 -744.48503 -372.03348 1179.39704 0.00983 0.00000 0.00000 0.00000 + C 0.72434 0.03539 10.16415 -0.00560 -0.00724 -0.01635 359.00617 976.40522 63.96466 0.05532 0.00000 0.00000 0.00000 + C 3.62478 0.11358 9.92805 -0.05566 -0.05421 0.03692 -1015.04537 -161.14455 804.10688 0.02804 0.00000 0.00000 0.00000 + C 1.42888 1.20761 10.29900 0.04914 0.08200 -0.04258 -377.78129 645.61744 -768.29447 -0.02595 0.00000 0.00000 0.00000 + C 2.93844 1.27986 10.16513 -0.06564 0.03499 0.01308 551.91946 -266.64215 1949.37705 0.00280 0.00000 0.00000 0.00000 + C 7.80531 2.42275 -0.11686 -0.02432 -0.01113 -0.03414 -324.52326 -1475.79500 -784.33157 -0.02209 0.00000 0.00000 0.00000 + C 2.11458 2.52905 0.04744 0.00559 -0.03343 -0.03805 -994.73960 173.90372 -1300.48267 -0.01556 0.00000 0.00000 0.00000 + C -0.00646 3.65481 -0.28530 0.01234 -0.02393 0.02779 -1432.46688 1572.15354 -474.62531 0.02115 0.00000 0.00000 0.00000 + C 1.43819 3.73797 -0.29236 -0.03756 -0.02724 0.04051 -422.60986 -770.26921 -605.59663 0.00063 0.00000 0.00000 0.00000 + C 0.72840 2.50356 10.09104 -0.00881 -0.03392 0.05823 1771.74187 646.51803 -888.74354 -0.02249 0.00000 0.00000 0.00000 + C 3.61383 2.53648 10.30763 -0.02621 0.01722 -0.05317 -744.85460 97.40483 1865.25800 -0.02599 0.00000 0.00000 0.00000 + C 1.42263 3.74657 9.99163 0.02585 -0.02114 0.02311 1540.72250 340.75203 -1278.76607 0.00146 0.00000 0.00000 0.00000 + C 2.86359 3.80510 10.05807 0.01193 -0.04124 0.00246 2794.30912 -878.70403 1376.33599 -0.02672 0.00000 0.00000 0.00000 + C 3.57322 -0.03608 -0.20336 -0.10637 -0.05719 0.00644 411.41892 648.44467 -191.67027 0.02584 0.00000 0.00000 0.00000 + C 6.39319 -0.14250 -0.20019 -0.01762 0.02369 0.02853 -105.67588 -1195.24697 -297.28188 -0.01328 0.00000 0.00000 0.00000 + C 4.20390 1.08651 -0.24014 0.08891 0.15541 0.03882 -1418.58676 -465.70093 -140.94812 -0.00167 0.00000 0.00000 0.00000 + C 5.69856 1.17101 -0.05848 -0.07739 -0.12631 -0.04578 263.34516 -154.13576 -295.24589 -0.01152 0.00000 0.00000 0.00000 + C 4.97368 0.02207 10.10259 0.01411 0.00118 -0.03412 1955.40170 -1091.76303 1139.82448 0.03217 0.00000 0.00000 0.00000 + C 7.85581 0.04833 10.04934 -0.06772 0.00022 0.05215 -444.03513 -302.58229 -1600.83914 -0.02409 0.00000 0.00000 0.00000 + C 5.64598 1.22181 10.10740 0.04375 0.04984 0.02940 422.65703 -366.47058 1263.87995 0.00629 0.00000 0.00000 0.00000 + C 7.02839 1.28172 10.31247 0.07498 -0.03481 -0.03134 545.68542 -777.35170 -1345.40130 -0.00974 0.00000 0.00000 0.00000 + C 3.52820 2.45264 -0.12488 -0.02047 -0.05849 0.00319 -861.38737 1143.38857 804.12836 -0.00676 0.00000 0.00000 0.00000 + C 6.30270 2.30383 -0.33095 0.10804 0.07656 0.04255 -1430.11776 -1082.47895 1198.63496 0.02477 0.00000 0.00000 0.00000 + C 4.21547 3.63857 -0.18363 0.05660 -0.01197 -0.01057 -2136.88946 -1332.61833 -245.27327 0.00133 0.00000 0.00000 0.00000 + C 5.68039 3.53314 -0.23795 -0.05084 0.05930 -0.01292 190.49625 504.98747 218.98603 -0.00501 0.00000 0.00000 0.00000 + C 5.03959 2.51200 10.13424 -0.06883 -0.02951 0.00509 553.56417 1555.44593 567.01231 0.02716 0.00000 0.00000 0.00000 + C 7.80288 2.49935 10.43136 0.00697 -0.00433 -0.05709 881.76994 -1625.04538 -736.62282 -0.00607 0.00000 0.00000 0.00000 + C 5.64510 3.72571 9.99629 0.08678 0.00318 0.04129 270.91891 1579.42398 3.55120 -0.01282 0.00000 0.00000 0.00000 + C 7.11986 3.70859 10.21151 -0.01499 0.03771 -0.02746 1990.55918 322.51562 -156.12769 0.00063 0.00000 0.00000 0.00000 +32 +time= 162.000 (fs) Energy= -186.35650 (Hartree) Temperature= 1420.020 (Given Temp.= 937.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.75887 -0.14027 -0.06565 0.04218 0.09750 -0.02503 -2006.91247 -56.32150 446.07597 0.00255 0.00000 0.00000 0.00000 + C 2.05198 0.07109 -0.18549 0.06422 -0.04201 0.01235 -310.79798 980.24083 -989.31908 -0.01799 0.00000 0.00000 0.00000 + C 0.02533 1.27298 -0.00680 -0.07680 -0.08446 0.00442 397.47172 1137.50924 -808.67449 0.01032 0.00000 0.00000 0.00000 + C 1.37555 1.24357 0.13141 0.04717 0.04032 -0.03718 -560.73057 -214.85616 1021.65356 0.00843 0.00000 0.00000 0.00000 + C 0.72763 0.04466 10.16411 -0.00556 -0.01775 -0.02152 329.00414 927.54408 -4.21101 0.04711 0.00000 0.00000 0.00000 + C 3.61255 0.10978 9.93744 -0.01713 -0.05358 0.04065 -1222.93420 -379.88948 939.43193 0.01892 0.00000 0.00000 0.00000 + C 1.42719 1.21729 10.28973 0.05591 0.07611 -0.03795 -169.17766 968.60397 -927.48452 -0.01802 0.00000 0.00000 0.00000 + C 2.94116 1.27868 10.18478 -0.07059 0.03321 0.00898 272.29405 -118.12746 1964.52887 0.00184 0.00000 0.00000 0.00000 + C 7.80114 2.40782 -0.12595 -0.02676 0.01403 -0.03343 -417.71878 -1492.26660 -908.64239 -0.02173 0.00000 0.00000 0.00000 + C 2.10506 2.52939 0.03313 0.00538 -0.03526 -0.03084 -952.28536 33.65684 -1430.64582 -0.01188 0.00000 0.00000 0.00000 + C -0.01999 3.66924 -0.28882 0.01693 -0.04409 0.02821 -1353.75427 1443.24281 -351.51875 0.01700 0.00000 0.00000 0.00000 + C 1.43251 3.72930 -0.29664 -0.04089 -0.00714 0.03781 -568.06792 -866.57912 -427.81473 -0.00327 0.00000 0.00000 0.00000 + C 0.74541 2.50851 10.08471 -0.01777 -0.03389 0.05642 1700.74239 494.95603 -632.87060 -0.01703 0.00000 0.00000 0.00000 + C 3.60545 2.53814 10.32374 -0.00362 0.01331 -0.05324 -837.50743 165.98503 1610.84521 -0.02231 0.00000 0.00000 0.00000 + C 1.43879 3.74905 9.98004 0.02203 -0.01444 0.02889 1616.18547 247.52817 -1158.96082 -0.00640 0.00000 0.00000 0.00000 + C 2.89147 3.79480 10.07167 -0.01610 -0.03234 -0.00142 2788.06491 -1030.19023 1359.29517 -0.01596 0.00000 0.00000 0.00000 + C 3.57290 -0.03206 -0.20498 -0.11528 -0.06727 0.00494 -32.15732 401.57495 -161.53707 0.02827 0.00000 0.00000 0.00000 + C 6.39143 -0.15325 -0.20194 -0.02958 0.03471 0.02835 -175.76630 -1074.71843 -174.60742 -0.00709 0.00000 0.00000 0.00000 + C 4.19363 1.08830 -0.23993 0.09851 0.15909 0.03952 -1026.69976 179.71330 20.75293 -0.00439 0.00000 0.00000 0.00000 + C 5.69798 1.16433 -0.06324 -0.08762 -0.12860 -0.04257 -58.69647 -668.16039 -476.85419 -0.01257 0.00000 0.00000 0.00000 + C 4.99343 0.01142 10.11236 -0.02160 0.02860 -0.03496 1974.63251 -1065.39975 977.68989 0.03360 0.00000 0.00000 0.00000 + C 7.84869 0.04537 10.03579 -0.04752 0.00094 0.05372 -712.56754 -295.70378 -1355.82960 -0.01896 0.00000 0.00000 0.00000 + C 5.65192 1.22026 10.12100 0.03951 0.05708 0.02585 593.42776 -155.18364 1359.35846 0.00326 0.00000 0.00000 0.00000 + C 7.03681 1.27267 10.29800 0.06957 -0.02925 -0.02884 841.84609 -904.52218 -1447.19413 -0.00246 0.00000 0.00000 0.00000 + C 3.51892 2.46146 -0.11687 -0.02581 -0.07733 0.00003 -928.25005 881.44759 801.36919 -0.00336 0.00000 0.00000 0.00000 + C 6.29310 2.29636 -0.31746 0.11329 0.08700 0.03718 -959.66416 -747.71423 1349.22496 0.02740 0.00000 0.00000 0.00000 + C 4.19684 3.62501 -0.18647 0.07585 0.01562 -0.01033 -1863.09854 -1355.34550 -283.70409 0.00119 0.00000 0.00000 0.00000 + C 5.68018 3.54052 -0.23633 -0.06066 0.03791 -0.01285 -21.40051 737.81816 161.77515 -0.01288 0.00000 0.00000 0.00000 + C 5.04220 2.52604 10.14001 -0.06833 -0.04185 0.00821 260.84548 1404.01467 576.66352 0.01596 0.00000 0.00000 0.00000 + C 7.81181 2.48325 10.42180 0.00928 0.01236 -0.05843 892.90877 -1610.76769 -955.82042 -0.01397 0.00000 0.00000 0.00000 + C 5.65131 3.74132 9.99802 0.09629 -0.02203 0.04088 620.80132 1561.35012 172.50135 -0.00436 0.00000 0.00000 0.00000 + C 7.13876 3.71330 10.20885 -0.02428 0.02350 -0.02755 1889.96267 470.56035 -265.47706 -0.00123 0.00000 0.00000 0.00000 +32 +time= 163.000 (fs) Energy= -186.35539 (Hartree) Temperature= 1325.357 (Given Temp.= 936.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.74101 -0.13684 -0.06232 0.05989 0.09484 -0.02502 -1786.30881 343.31327 333.05597 0.00288 0.00000 0.00000 0.00000 + C 2.05157 0.07894 -0.19464 0.05919 -0.05468 0.01488 -41.02595 785.03795 -915.09600 -0.01960 0.00000 0.00000 0.00000 + C 0.02607 1.28063 -0.01451 -0.07879 -0.09513 0.00718 74.17835 765.10475 -771.19424 0.01383 0.00000 0.00000 0.00000 + C 1.37200 1.24312 0.13987 0.04853 0.04079 -0.04164 -354.57732 -44.99787 845.13578 0.00549 0.00000 0.00000 0.00000 + C 0.73061 0.05299 10.16318 -0.00426 -0.02499 -0.02596 298.34860 832.70994 -92.04260 0.03623 0.00000 0.00000 0.00000 + C 3.59992 0.10388 9.94827 0.01530 -0.04835 0.04339 -1263.48139 -589.59507 1082.82411 0.00994 0.00000 0.00000 0.00000 + C 1.42782 1.22985 10.27912 0.05910 0.06479 -0.03280 63.26347 1256.15390 -1060.18882 -0.00933 0.00000 0.00000 0.00000 + C 2.94094 1.27888 10.20432 -0.07184 0.02892 0.00414 -22.61552 20.36981 1953.89052 -0.00046 0.00000 0.00000 0.00000 + C 7.79597 2.39383 -0.13618 -0.02976 0.03717 -0.03160 -517.01778 -1399.02215 -1023.33435 -0.01849 0.00000 0.00000 0.00000 + C 2.09599 2.52828 0.01791 0.00453 -0.03655 -0.02364 -907.39446 -111.19628 -1522.22013 -0.00774 0.00000 0.00000 0.00000 + C -0.03251 3.68152 -0.29110 0.02019 -0.05898 0.02834 -1252.02335 1228.38756 -227.83692 0.01265 0.00000 0.00000 0.00000 + C 1.42529 3.72055 -0.29927 -0.04260 0.01098 0.03480 -721.44677 -874.88246 -263.12040 -0.00668 0.00000 0.00000 0.00000 + C 0.76128 2.51196 10.08084 -0.02577 -0.03083 0.05322 1587.15908 344.60371 -387.21705 -0.01067 0.00000 0.00000 0.00000 + C 3.59713 2.54030 10.33729 0.01777 0.00622 -0.05195 -832.16823 216.37208 1354.54717 -0.01725 0.00000 0.00000 0.00000 + C 1.45546 3.75087 9.96990 0.01635 -0.00854 0.03435 1667.23342 182.57136 -1013.08873 -0.01428 0.00000 0.00000 0.00000 + C 2.91802 3.78342 10.08487 -0.04359 -0.02129 -0.00559 2655.12879 -1137.49012 1320.73917 -0.00395 0.00000 0.00000 0.00000 + C 3.56788 -0.03089 -0.20635 -0.11295 -0.06396 0.00305 -502.30704 117.14088 -137.49882 0.02746 0.00000 0.00000 0.00000 + C 6.38851 -0.16232 -0.20249 -0.04048 0.04495 0.02716 -292.37660 -907.04941 -54.62909 0.00084 0.00000 0.00000 0.00000 + C 4.18763 1.09656 -0.23811 0.09678 0.14513 0.03980 -599.61190 825.24082 181.65476 -0.00786 0.00000 0.00000 0.00000 + C 5.69382 1.15256 -0.06964 -0.08927 -0.11583 -0.04063 -415.22745 -1177.36663 -639.31116 -0.01361 0.00000 0.00000 0.00000 + C 5.01182 0.00219 10.12048 -0.05067 0.05610 -0.03388 1838.83287 -922.91606 811.31972 0.03464 0.00000 0.00000 0.00000 + C 7.83979 0.04252 10.02475 -0.02419 0.00215 0.05389 -889.55515 -284.73804 -1103.78551 -0.01268 0.00000 0.00000 0.00000 + C 5.65932 1.22108 10.13532 0.03413 0.06008 0.02181 740.51479 81.71688 1432.18087 -0.00083 0.00000 0.00000 0.00000 + C 7.04787 1.26265 10.28269 0.06081 -0.02111 -0.02565 1105.73490 -1002.22711 -1530.16859 0.00484 0.00000 0.00000 0.00000 + C 3.50881 2.46690 -0.10905 -0.02757 -0.09162 -0.00305 -1011.36244 544.33016 782.16123 0.00076 0.00000 0.00000 0.00000 + C 6.28837 2.29261 -0.30278 0.10990 0.08661 0.03333 -473.83127 -374.34277 1468.57550 0.02564 0.00000 0.00000 0.00000 + C 4.18175 3.61242 -0.18966 0.08856 0.04149 -0.01007 -1508.45345 -1258.89162 -319.11372 0.00236 0.00000 0.00000 0.00000 + C 5.67749 3.54927 -0.23528 -0.06596 0.01486 -0.01230 -268.70713 874.89384 105.35705 -0.01794 0.00000 0.00000 0.00000 + C 5.04195 2.53803 10.14597 -0.06295 -0.05000 0.01084 -24.58782 1199.27527 596.26833 0.00464 0.00000 0.00000 0.00000 + C 7.82090 2.46803 10.41009 0.01183 0.02772 -0.05882 909.29491 -1521.50563 -1171.52701 -0.02201 0.00000 0.00000 0.00000 + C 5.66130 3.75566 10.00137 0.10104 -0.04818 0.03965 999.14748 1433.75937 335.30171 0.00345 0.00000 0.00000 0.00000 + C 7.15621 3.71885 10.20514 -0.03300 0.00732 -0.02673 1745.24319 555.23965 -371.63875 -0.00229 0.00000 0.00000 0.00000 +32 +time= 164.000 (fs) Energy= -186.36150 (Hartree) Temperature= 1269.028 (Given Temp.= 935.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.72608 -0.12964 -0.06010 0.07480 0.08852 -0.02505 -1492.81171 720.53692 221.76562 0.00163 0.00000 0.00000 0.00000 + C 2.05358 0.08435 -0.20293 0.05183 -0.06374 0.01774 201.40801 540.38724 -829.23352 -0.01906 0.00000 0.00000 0.00000 + C 0.02358 1.28419 -0.02172 -0.07532 -0.10282 0.00975 -249.17670 356.06199 -720.68611 0.01595 0.00000 0.00000 0.00000 + C 1.37053 1.24434 0.14638 0.04517 0.03813 -0.04635 -146.94017 122.56791 651.94185 0.00137 0.00000 0.00000 0.00000 + C 0.73334 0.06007 10.16123 -0.00139 -0.02880 -0.02949 272.72475 707.79732 -195.42773 0.02361 0.00000 0.00000 0.00000 + C 3.58826 0.09618 9.96057 0.04055 -0.03889 0.04522 -1166.24375 -770.47964 1229.78639 0.00166 0.00000 0.00000 0.00000 + C 1.43085 1.24471 10.26748 0.05886 0.04856 -0.02725 302.46942 1485.64311 -1164.71070 -0.00025 0.00000 0.00000 0.00000 + C 2.93779 1.28026 10.22348 -0.06911 0.02247 -0.00123 -314.94154 137.70963 1916.73086 -0.00404 0.00000 0.00000 0.00000 + C 7.78973 2.38175 -0.14742 -0.03209 0.05656 -0.02859 -624.10245 -1208.82687 -1123.98592 -0.01278 0.00000 0.00000 0.00000 + C 2.08735 2.52571 0.00214 0.00298 -0.03691 -0.01683 -863.88151 -257.15234 -1576.62599 -0.00301 0.00000 0.00000 0.00000 + C -0.04387 3.69106 -0.29216 0.02177 -0.06808 0.02824 -1135.14601 953.94509 -106.04748 0.00856 0.00000 0.00000 0.00000 + C 1.41654 3.71249 -0.30041 -0.04244 0.02588 0.03176 -875.24329 -805.95321 -114.03693 -0.00955 0.00000 0.00000 0.00000 + C 0.77566 2.51405 10.07924 -0.03261 -0.02473 0.04875 1438.22556 209.35522 -159.57571 -0.00385 0.00000 0.00000 0.00000 + C 3.58976 2.54266 10.34834 0.03676 -0.00395 -0.04942 -736.77192 235.75567 1105.27101 -0.01116 0.00000 0.00000 0.00000 + C 1.47234 3.75230 9.96145 0.00898 -0.00371 0.03926 1687.83648 142.69954 -845.10392 -0.02195 0.00000 0.00000 0.00000 + C 2.94206 3.77150 10.09749 -0.06875 -0.00831 -0.00985 2404.02819 -1192.91298 1261.41959 0.00873 0.00000 0.00000 0.00000 + C 3.55839 -0.03236 -0.20756 -0.10081 -0.04942 0.00099 -949.00403 -146.89860 -121.32882 0.02412 0.00000 0.00000 0.00000 + C 6.38402 -0.16931 -0.20191 -0.04860 0.05354 0.02522 -449.40472 -698.71992 57.57099 0.00971 0.00000 0.00000 0.00000 + C 4.18575 1.11050 -0.23472 0.08518 0.11641 0.03948 -188.47620 1394.19532 338.86687 -0.01157 0.00000 0.00000 0.00000 + C 5.68615 1.13639 -0.07751 -0.08304 -0.08955 -0.03926 -767.79671 -1617.13587 -787.37318 -0.01441 0.00000 0.00000 0.00000 + C 5.02763 -0.00450 10.12698 -0.07118 0.07928 -0.03138 1581.40383 -668.70138 650.70719 0.03485 0.00000 0.00000 0.00000 + C 7.83016 0.03984 10.01621 0.00073 0.00345 0.05258 -963.66232 -268.10795 -853.63625 -0.00558 0.00000 0.00000 0.00000 + C 5.66791 1.22432 10.15013 0.02790 0.05929 0.01735 859.19870 324.43942 1481.48932 -0.00530 0.00000 0.00000 0.00000 + C 7.06110 1.25205 10.26677 0.04923 -0.01042 -0.02178 1323.11579 -1060.63904 -1592.57124 0.01147 0.00000 0.00000 0.00000 + C 3.49785 2.46846 -0.10157 -0.02443 -0.09839 -0.00619 -1095.89157 155.72951 748.06976 0.00493 0.00000 0.00000 0.00000 + C 6.28824 2.29250 -0.28714 0.09850 0.07607 0.03034 -12.64909 -10.85741 1563.83738 0.02024 0.00000 0.00000 0.00000 + C 4.17069 3.60187 -0.19318 0.09363 0.06164 -0.00960 -1105.73971 -1054.96206 -351.43865 0.00394 0.00000 0.00000 0.00000 + C 5.67219 3.55838 -0.23475 -0.06709 -0.00773 -0.01114 -530.26790 911.29450 52.24180 -0.02008 0.00000 0.00000 0.00000 + C 5.03915 2.54765 10.15221 -0.05316 -0.05435 0.01290 -280.62158 962.25271 623.95816 -0.00581 0.00000 0.00000 0.00000 + C 7.83023 2.45437 10.39630 0.01442 0.04087 -0.05827 932.38489 -1366.48657 -1379.06201 -0.02948 0.00000 0.00000 0.00000 + C 5.67514 3.76763 10.00625 0.09975 -0.07089 0.03802 1383.50706 1197.71824 487.63363 0.00948 0.00000 0.00000 0.00000 + C 7.17184 3.72455 10.20043 -0.04099 -0.00981 -0.02521 1562.47021 569.74447 -470.44626 -0.00238 0.00000 0.00000 0.00000 +32 +time= 165.000 (fs) Energy= -186.37415 (Hartree) Temperature= 1253.774 (Given Temp.= 934.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.71465 -0.11905 -0.05897 0.08507 0.07912 -0.02527 -1142.55246 1058.83598 112.90312 -0.00083 0.00000 0.00000 0.00000 + C 2.05764 0.08699 -0.21025 0.04189 -0.06893 0.02093 406.24108 264.31221 -731.68508 -0.01681 0.00000 0.00000 0.00000 + C 0.01810 1.28346 -0.02831 -0.06812 -0.10643 0.01194 -548.20974 -73.47838 -659.00515 0.01637 0.00000 0.00000 0.00000 + C 1.37095 1.24708 0.15082 0.03764 0.03244 -0.05125 41.45821 274.04456 443.18170 -0.00345 0.00000 0.00000 0.00000 + C 0.73593 0.06576 10.15813 0.00287 -0.02967 -0.03204 258.69349 568.83486 -309.59324 0.01025 0.00000 0.00000 0.00000 + C 3.57860 0.08713 9.97433 0.05881 -0.02628 0.04631 -965.41074 -905.20847 1376.11674 -0.00547 0.00000 0.00000 0.00000 + C 1.43618 1.26109 10.25508 0.05551 0.02862 -0.02145 532.84137 1637.80621 -1240.04913 0.00878 0.00000 0.00000 0.00000 + C 2.93192 1.28251 10.24201 -0.06230 0.01466 -0.00690 -586.64972 224.92941 1852.91406 -0.00845 0.00000 0.00000 0.00000 + C 7.78237 2.37233 -0.15948 -0.03225 0.07080 -0.02440 -735.61640 -941.53719 -1206.04247 -0.00557 0.00000 0.00000 0.00000 + C 2.07910 2.52171 -0.01383 0.00096 -0.03584 -0.01068 -825.27395 -399.57698 -1596.91653 0.00232 0.00000 0.00000 0.00000 + C -0.05398 3.69754 -0.29204 0.02155 -0.07157 0.02798 -1011.73517 647.53781 12.09232 0.00510 0.00000 0.00000 0.00000 + C 1.40633 3.70573 -0.30022 -0.04005 0.03667 0.02888 -1021.19380 -675.93345 18.68124 -0.01201 0.00000 0.00000 0.00000 + C 0.78827 2.51507 10.07968 -0.03822 -0.01590 0.04325 1261.38429 102.25759 43.67838 0.00300 0.00000 0.00000 0.00000 + C 3.58412 2.54478 10.35704 0.05231 -0.01636 -0.04597 -564.54089 212.42787 870.10318 -0.00473 0.00000 0.00000 0.00000 + C 1.48907 3.75353 9.95486 0.00033 -0.00010 0.04343 1672.65664 123.19240 -659.47549 -0.02910 0.00000 0.00000 0.00000 + C 2.96257 3.75959 10.10931 -0.09003 0.00588 -0.01396 2050.47616 -1190.20810 1182.56795 0.02121 0.00000 0.00000 0.00000 + C 3.54508 -0.03580 -0.20870 -0.08145 -0.02911 -0.00093 -1330.33053 -343.60973 -113.68124 0.01953 0.00000 0.00000 0.00000 + C 6.37768 -0.17390 -0.20033 -0.05243 0.05949 0.02275 -633.48709 -459.36747 158.38964 0.01837 0.00000 0.00000 0.00000 + C 4.18739 1.12875 -0.22983 0.06661 0.07900 0.03829 164.07107 1825.39444 489.14212 -0.01468 0.00000 0.00000 0.00000 + C 5.67532 1.11706 -0.08674 -0.07071 -0.05430 -0.03733 -1082.36556 -1932.20289 -923.16490 -0.01456 0.00000 0.00000 0.00000 + C 5.04006 -0.00776 10.13201 -0.08204 0.09387 -0.02817 1243.15243 -325.48124 502.92557 0.03375 0.00000 0.00000 0.00000 + C 7.82085 0.03738 10.01008 0.02561 0.00426 0.04993 -931.17858 -245.87403 -613.51690 0.00186 0.00000 0.00000 0.00000 + C 5.67738 1.22988 10.16520 0.02115 0.05525 0.01247 946.45774 555.85378 1506.64442 -0.00925 0.00000 0.00000 0.00000 + C 7.07593 1.24134 10.25044 0.03566 0.00258 -0.01731 1482.99689 -1070.58426 -1632.54705 0.01692 0.00000 0.00000 0.00000 + C 3.48623 2.46596 -0.09457 -0.01587 -0.09561 -0.00957 -1161.79588 -249.62076 699.86523 0.00849 0.00000 0.00000 0.00000 + C 6.29213 2.29550 -0.27075 0.08091 0.05884 0.02718 388.73841 299.15019 1639.36746 0.01272 0.00000 0.00000 0.00000 + C 4.16379 3.59416 -0.19698 0.09042 0.07330 -0.00863 -690.66110 -771.72850 -379.84728 0.00485 0.00000 0.00000 0.00000 + C 5.66432 3.56690 -0.23470 -0.06417 -0.02779 -0.00944 -787.16422 851.86664 5.18917 -0.01985 0.00000 0.00000 0.00000 + C 5.03426 2.55477 10.15878 -0.03967 -0.05548 0.01439 -488.43961 711.48388 657.25655 -0.01448 0.00000 0.00000 0.00000 + C 7.83985 2.44278 10.38055 0.01673 0.05117 -0.05688 962.52560 -1158.23849 -1574.13486 -0.03581 0.00000 0.00000 0.00000 + C 5.69261 3.77636 10.01252 0.09106 -0.08580 0.03644 1747.21736 872.37812 627.37619 0.01293 0.00000 0.00000 0.00000 + C 7.18531 3.72967 10.19484 -0.04772 -0.02669 -0.02319 1347.69470 512.34397 -558.73571 -0.00142 0.00000 0.00000 0.00000 +32 +time= 166.000 (fs) Energy= -186.39103 (Hartree) Temperature= 1267.387 (Given Temp.= 933.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.70707 -0.10560 -0.05891 0.08916 0.06710 -0.02576 -758.45118 1344.99723 6.27042 -0.00388 0.00000 0.00000 0.00000 + C 2.06327 0.08674 -0.21647 0.02909 -0.07028 0.02422 562.92822 -24.75570 -622.20146 -0.01339 0.00000 0.00000 0.00000 + C 0.01003 1.27842 -0.03419 -0.05892 -0.10475 0.01351 -806.75981 -503.68512 -588.49720 0.01504 0.00000 0.00000 0.00000 + C 1.37288 1.25105 0.15302 0.02691 0.02385 -0.05602 193.06778 396.71454 219.89627 -0.00843 0.00000 0.00000 0.00000 + C 0.73854 0.07005 10.15384 0.00813 -0.02834 -0.03364 261.69472 429.16244 -429.58593 -0.00281 0.00000 0.00000 0.00000 + C 3.57166 0.07731 9.98951 0.07064 -0.01206 0.04671 -694.01196 -981.74040 1518.17068 -0.01122 0.00000 0.00000 0.00000 + C 1.44358 1.27808 10.24222 0.04937 0.00667 -0.01559 740.65933 1699.28286 -1285.80906 0.01734 0.00000 0.00000 0.00000 + C 2.92372 1.28528 10.25964 -0.05153 0.00644 -0.01264 -820.25621 276.96832 1762.65958 -0.01312 0.00000 0.00000 0.00000 + C 7.77395 2.36611 -0.17213 -0.02897 0.07883 -0.01898 -842.07287 -622.17918 -1264.92359 0.00196 0.00000 0.00000 0.00000 + C 2.07116 2.51639 -0.02970 -0.00130 -0.03290 -0.00537 -793.72615 -531.89102 -1586.92028 0.00804 0.00000 0.00000 0.00000 + C -0.06289 3.70089 -0.29078 0.01976 -0.07006 0.02751 -890.24837 334.89666 125.34207 0.00250 0.00000 0.00000 0.00000 + C 1.39483 3.70069 -0.29887 -0.03537 0.04289 0.02618 -1149.81870 -504.21691 135.35959 -0.01420 0.00000 0.00000 0.00000 + C 0.79891 2.51541 10.08186 -0.04240 -0.00515 0.03700 1063.72317 34.16358 217.93463 0.00946 0.00000 0.00000 0.00000 + C 3.58079 2.54617 10.36358 0.06322 -0.02935 -0.04193 -332.99222 138.78089 653.98192 0.00135 0.00000 0.00000 0.00000 + C 1.50525 3.75472 9.95025 -0.00922 0.00246 0.04672 1617.94580 118.65452 -460.90825 -0.03526 0.00000 0.00000 0.00000 + C 2.97873 3.74833 10.12017 -0.10616 0.01993 -0.01758 1615.78314 -1126.44677 1086.08529 0.03256 0.00000 0.00000 0.00000 + C 3.52891 -0.04030 -0.20984 -0.05747 -0.00873 -0.00242 -1616.88389 -450.44360 -113.74342 0.01487 0.00000 0.00000 0.00000 + C 6.36943 -0.17592 -0.19787 -0.05128 0.06194 0.01996 -825.40135 -202.14549 245.48541 0.02556 0.00000 0.00000 0.00000 + C 4.19168 1.14961 -0.22355 0.04411 0.03925 0.03600 429.33243 2085.36343 628.30294 -0.01644 0.00000 0.00000 0.00000 + C 5.66199 1.09618 -0.09718 -0.05441 -0.01562 -0.03386 -1333.55210 -2088.23143 -1044.07420 -0.01374 0.00000 0.00000 0.00000 + C 5.04874 -0.00709 10.13573 -0.08317 0.09756 -0.02475 867.97606 67.01387 371.46416 0.03095 0.00000 0.00000 0.00000 + C 7.81289 0.03518 10.00618 0.04884 0.00392 0.04624 -795.88856 -220.34072 -390.06332 0.00909 0.00000 0.00000 0.00000 + C 5.68738 1.23750 10.18027 0.01429 0.04865 0.00731 1000.72662 761.81913 1506.75755 -0.01198 0.00000 0.00000 0.00000 + C 7.09171 1.23110 10.23396 0.02117 0.01730 -0.01231 1578.28404 -1024.24559 -1648.30973 0.02082 0.00000 0.00000 0.00000 + C 3.47436 2.45966 -0.08819 -0.00269 -0.08313 -0.01322 -1187.38440 -629.93778 637.41598 0.01095 0.00000 0.00000 0.00000 + C 6.29917 2.30078 -0.25380 0.05923 0.03935 0.02291 704.61543 528.32712 1694.82210 0.00470 0.00000 0.00000 0.00000 + C 4.16079 3.58968 -0.20100 0.07928 0.07581 -0.00693 -299.96049 -447.91621 -402.32155 0.00441 0.00000 0.00000 0.00000 + C 5.65410 3.57400 -0.23504 -0.05718 -0.04347 -0.00724 -1021.65660 710.34343 -33.45349 -0.01797 0.00000 0.00000 0.00000 + C 5.02793 2.55939 10.16572 -0.02340 -0.05405 0.01535 -633.36554 462.11051 693.61759 -0.02073 0.00000 0.00000 0.00000 + C 7.84984 2.43367 10.36303 0.01842 0.05821 -0.05479 998.27329 -911.41993 -1752.74434 -0.04066 0.00000 0.00000 0.00000 + C 5.71320 3.78130 10.02006 0.07413 -0.09038 0.03507 2058.86655 494.34840 754.38018 0.01374 0.00000 0.00000 0.00000 + C 7.19640 3.73354 10.18850 -0.05226 -0.04189 -0.02089 1108.55381 386.64891 -634.39053 0.00046 0.00000 0.00000 0.00000 +32 +time= 167.000 (fs) Energy= -186.40902 (Hartree) Temperature= 1289.671 (Given Temp.= 932.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.70338 -0.08992 -0.05990 0.08640 0.05268 -0.02635 -368.86648 1568.29832 -98.60484 -0.00675 0.00000 0.00000 0.00000 + C 2.06988 0.08365 -0.22148 0.01335 -0.06799 0.02742 660.45465 -309.13657 -501.29618 -0.00931 0.00000 0.00000 0.00000 + C -0.00014 1.26931 -0.03931 -0.04901 -0.09697 0.01421 -1016.49992 -910.52561 -512.30689 0.01223 0.00000 0.00000 0.00000 + C 1.37583 1.25584 0.15286 0.01412 0.01265 -0.06022 295.25460 479.04021 -15.63323 -0.01308 0.00000 0.00000 0.00000 + C 0.74140 0.07303 10.14833 0.01368 -0.02559 -0.03430 285.13280 298.49455 -550.55374 -0.01474 0.00000 0.00000 0.00000 + C 3.56784 0.06736 10.00604 0.07686 0.00219 0.04644 -381.95468 -994.91168 1652.31456 -0.01562 0.00000 0.00000 0.00000 + C 1.45272 1.29472 10.22919 0.04065 -0.01524 -0.01000 914.04762 1664.37796 -1302.28973 0.02506 0.00000 0.00000 0.00000 + C 2.91372 1.28821 10.27611 -0.03709 -0.00129 -0.01798 -999.50426 293.02368 1646.96215 -0.01735 0.00000 0.00000 0.00000 + C 7.76466 2.36331 -0.18509 -0.02171 0.08026 -0.01251 -928.97361 -279.49620 -1295.92323 0.00868 0.00000 0.00000 0.00000 + C 2.06346 2.50993 -0.04521 -0.00331 -0.02791 -0.00101 -770.08251 -646.04446 -1550.93887 0.01375 0.00000 0.00000 0.00000 + C -0.07066 3.70127 -0.28846 0.01690 -0.06435 0.02676 -777.57653 38.31090 232.32278 0.00081 0.00000 0.00000 0.00000 + C 1.38232 3.69757 -0.29650 -0.02857 0.04447 0.02378 -1251.45045 -311.74479 236.60885 -0.01614 0.00000 0.00000 0.00000 + C 0.80744 2.51554 10.08546 -0.04485 0.00635 0.03032 852.81436 12.02678 360.06621 0.01507 0.00000 0.00000 0.00000 + C 3.58015 2.54631 10.36818 0.06855 -0.04063 -0.03783 -64.23051 14.59608 459.82658 0.00640 0.00000 0.00000 0.00000 + C 1.52046 3.75596 9.94770 -0.01910 0.00408 0.04907 1521.51664 124.31014 -254.54119 -0.03987 0.00000 0.00000 0.00000 + C 2.98999 3.73828 10.12992 -0.11593 0.03203 -0.02027 1125.94857 -1004.47567 975.00750 0.04189 0.00000 0.00000 0.00000 + C 3.51100 -0.04499 -0.21103 -0.03076 0.00795 -0.00335 -1791.21879 -469.44282 -119.49941 0.01085 0.00000 0.00000 0.00000 + C 6.35939 -0.17535 -0.19470 -0.04535 0.06030 0.01691 -1003.44777 56.66250 317.45214 0.03031 0.00000 0.00000 0.00000 + C 4.19761 1.17129 -0.21603 0.02023 0.00187 0.03262 592.71060 2168.64522 751.42896 -0.01642 0.00000 0.00000 0.00000 + C 5.64693 1.07543 -0.10862 -0.03615 0.02179 -0.02868 -1505.77585 -2075.47695 -1143.56073 -0.01174 0.00000 0.00000 0.00000 + C 5.05373 -0.00248 10.13830 -0.07560 0.09081 -0.02126 498.72482 460.57871 257.35723 0.02650 0.00000 0.00000 0.00000 + C 7.80720 0.03321 10.00429 0.06878 0.00207 0.04192 -568.61325 -196.41232 -188.22539 0.01545 0.00000 0.00000 0.00000 + C 5.69761 1.24681 10.19508 0.00755 0.04012 0.00198 1022.24177 931.53043 1481.39631 -0.01315 0.00000 0.00000 0.00000 + C 7.10778 1.22193 10.21758 0.00698 0.03260 -0.00697 1606.66052 -916.69050 -1638.27415 0.02301 0.00000 0.00000 0.00000 + C 3.46281 2.45022 -0.08259 0.01296 -0.06288 -0.01701 -1155.01127 -944.41061 560.42336 0.01205 0.00000 0.00000 0.00000 + C 6.30837 2.30747 -0.23654 0.03533 0.02118 0.01732 919.35524 668.78888 1725.93257 -0.00264 0.00000 0.00000 0.00000 + C 4.16112 3.58844 -0.20516 0.06169 0.07055 -0.00461 32.78706 -123.84450 -415.89562 0.00259 0.00000 0.00000 0.00000 + C 5.64194 3.57908 -0.23565 -0.04620 -0.05357 -0.00470 -1216.50499 508.00586 -61.72913 -0.01517 0.00000 0.00000 0.00000 + C 5.02088 2.56165 10.17302 -0.00539 -0.05064 0.01582 -705.24807 225.87649 730.53909 -0.02430 0.00000 0.00000 0.00000 + C 7.86020 2.42725 10.34391 0.01906 0.06195 -0.05202 1036.61686 -641.90473 -1911.33708 -0.04380 0.00000 0.00000 0.00000 + C 5.73604 3.78240 10.02876 0.04957 -0.08491 0.03375 2284.68491 109.44880 869.13565 0.01244 0.00000 0.00000 0.00000 + C 7.20496 3.73556 10.18154 -0.05360 -0.05391 -0.01846 856.00790 202.50188 -696.16452 0.00300 0.00000 0.00000 0.00000 +32 +time= 168.000 (fs) Energy= -186.42514 (Hartree) Temperature= 1299.383 (Given Temp.= 931.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.70334 -0.07272 -0.06191 0.07709 0.03591 -0.02682 -4.11939 1719.67269 -201.59944 -0.00875 0.00000 0.00000 0.00000 + C 2.07676 0.07793 -0.22519 -0.00486 -0.06246 0.03029 688.40606 -572.42233 -370.42588 -0.00497 0.00000 0.00000 0.00000 + C -0.01188 1.25664 -0.04366 -0.03889 -0.08278 0.01384 -1174.89093 -1267.44785 -434.53517 0.00856 0.00000 0.00000 0.00000 + C 1.37924 1.26096 0.15027 0.00050 -0.00064 -0.06346 340.78936 511.35004 -259.18035 -0.01706 0.00000 0.00000 0.00000 + C 0.74469 0.07486 10.14165 0.01901 -0.02218 -0.03419 329.27193 182.95026 -667.87177 -0.02490 0.00000 0.00000 0.00000 + C 3.56729 0.05789 10.02379 0.07800 0.01515 0.04537 -55.32667 -946.62709 1774.97168 -0.01874 0.00000 0.00000 0.00000 + C 1.46315 1.31009 10.21628 0.02938 -0.03505 -0.00503 1042.58022 1536.68290 -1291.35760 0.03162 0.00000 0.00000 0.00000 + C 2.90262 1.29097 10.29120 -0.01945 -0.00803 -0.02260 -1110.25021 276.18058 1508.77926 -0.02052 0.00000 0.00000 0.00000 + C 7.75486 2.36388 -0.19804 -0.01093 0.07543 -0.00529 -980.18929 56.82944 -1295.39160 0.01368 0.00000 0.00000 0.00000 + C 2.05593 2.50260 -0.06014 -0.00454 -0.02097 0.00244 -753.00984 -733.58091 -1493.71752 0.01895 0.00000 0.00000 0.00000 + C -0.07744 3.69903 -0.28515 0.01351 -0.05530 0.02567 -678.30905 -224.00463 331.46869 -0.00027 0.00000 0.00000 0.00000 + C 1.36914 3.69638 -0.29327 -0.02009 0.04182 0.02160 -1317.69351 -119.19127 323.52012 -0.01781 0.00000 0.00000 0.00000 + C 0.81381 2.51591 10.09014 -0.04521 0.01708 0.02354 637.29536 37.29173 468.58217 0.01947 0.00000 0.00000 0.00000 + C 3.58231 2.54481 10.37106 0.06764 -0.04806 -0.03402 216.13813 -150.63804 288.18655 0.00984 0.00000 0.00000 0.00000 + C 1.53430 3.75732 9.94725 -0.02897 0.00492 0.05039 1383.83469 135.92921 -45.70576 -0.04246 0.00000 0.00000 0.00000 + C 2.99610 3.72994 10.13847 -0.11851 0.04038 -0.02165 611.51740 -834.88675 854.16392 0.04847 0.00000 0.00000 0.00000 + C 3.49255 -0.04918 -0.21232 -0.00287 0.01938 -0.00369 -1844.93767 -418.63095 -128.44200 0.00774 0.00000 0.00000 0.00000 + C 6.34792 -0.17237 -0.19096 -0.03572 0.05467 0.01372 -1147.52143 298.79809 373.33279 0.03201 0.00000 0.00000 0.00000 + C 4.20412 1.19220 -0.20750 -0.00317 -0.03053 0.02839 651.22716 2090.34457 853.76415 -0.01467 0.00000 0.00000 0.00000 + C 5.63100 1.05638 -0.12076 -0.01731 0.05472 -0.02201 -1592.63927 -1904.97053 -1214.59928 -0.00851 0.00000 0.00000 0.00000 + C 5.05546 0.00562 10.13991 -0.06163 0.07647 -0.01755 172.60643 810.36242 160.90632 0.02084 0.00000 0.00000 0.00000 + C 7.80453 0.03141 10.00418 0.08396 -0.00128 0.03736 -267.35978 -180.25813 -10.98578 0.02024 0.00000 0.00000 0.00000 + C 5.70773 1.25739 10.20939 0.00131 0.03031 -0.00338 1012.35988 1057.24235 1430.66968 -0.01279 0.00000 0.00000 0.00000 + C 7.12349 1.21445 10.20156 -0.00576 0.04695 -0.00155 1571.31857 -748.26716 -1601.74950 0.02350 0.00000 0.00000 0.00000 + C 3.45224 2.43860 -0.07790 0.02827 -0.03809 -0.02064 -1056.76078 -1161.85841 469.21194 0.01179 0.00000 0.00000 0.00000 + C 6.31863 2.31475 -0.21926 0.01068 0.00636 0.01050 1026.11027 728.11671 1727.67742 -0.00851 0.00000 0.00000 0.00000 + C 4.16393 3.59011 -0.20934 0.04000 0.06005 -0.00192 281.49787 166.99032 -418.19175 -0.00015 0.00000 0.00000 0.00000 + C 5.62838 3.58179 -0.23644 -0.03167 -0.05753 -0.00189 -1355.58361 270.79094 -78.43323 -0.01204 0.00000 0.00000 0.00000 + C 5.01388 2.56176 10.18068 0.01322 -0.04570 0.01589 -699.17376 11.71851 765.62425 -0.02523 0.00000 0.00000 0.00000 + C -0.64907 2.42360 10.32345 0.01844 0.06256 -0.04848 1072.82662 -365.44115 -2046.55776 -0.04515 0.00000 0.00000 0.00000 + C 5.75999 3.78001 10.03847 0.01948 -0.07203 0.03208 2395.09490 -239.01960 971.39191 0.00981 0.00000 0.00000 0.00000 + C 7.21101 3.73532 10.17410 -0.05088 -0.06152 -0.01611 604.89033 -24.00596 -743.50648 0.00600 0.00000 0.00000 0.00000 +32 +time= 169.000 (fs) Energy= -186.43718 (Hartree) Temperature= 1280.244 (Given Temp.= 930.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.70642 -0.05481 -0.06493 0.06225 0.01677 -0.02697 307.97912 1791.35559 -301.61168 -0.00939 0.00000 0.00000 0.00000 + C 2.08315 0.06992 -0.22751 -0.02450 -0.05430 0.03257 639.26515 -800.64564 -232.11075 -0.00070 0.00000 0.00000 0.00000 + C -0.02470 1.24116 -0.04726 -0.02822 -0.06259 0.01244 -1281.95691 -1548.13814 -360.03298 0.00493 0.00000 0.00000 0.00000 + C 1.38252 1.26582 0.14522 -0.01291 -0.01523 -0.06541 328.20682 486.86114 -504.94061 -0.02014 0.00000 0.00000 0.00000 + C 0.74861 0.07571 10.13388 0.02359 -0.01849 -0.03327 392.08598 85.37296 -777.71060 -0.03276 0.00000 0.00000 0.00000 + C 3.56991 0.04945 10.04261 0.07458 0.02585 0.04344 262.64762 -844.81632 1882.48175 -0.02070 0.00000 0.00000 0.00000 + C 1.47432 1.32338 10.20372 0.01567 -0.05091 -0.00086 1116.81122 1329.12262 -1256.56534 0.03674 0.00000 0.00000 0.00000 + C 2.89121 1.29329 10.30472 0.00068 -0.01343 -0.02620 -1141.43088 231.86945 1352.65171 -0.02224 0.00000 0.00000 0.00000 + C 7.74503 2.36748 -0.21066 0.00192 0.06553 0.00225 -982.46413 359.59769 -1261.46013 0.01641 0.00000 0.00000 0.00000 + C 2.04854 2.49473 -0.07434 -0.00451 -0.01262 0.00502 -739.15815 -787.02395 -1420.02009 0.02310 0.00000 0.00000 0.00000 + C -0.08339 3.69465 -0.28094 0.01016 -0.04390 0.02423 -594.60634 -438.16588 421.04061 -0.00107 0.00000 0.00000 0.00000 + C 1.35571 3.69693 -0.28930 -0.01068 0.03569 0.01956 -1342.57934 55.12011 396.97962 -0.01908 0.00000 0.00000 0.00000 + C 0.81808 2.51696 10.09558 -0.04302 0.02554 0.01698 427.10503 104.80356 543.68270 0.02230 0.00000 0.00000 0.00000 + C 3.58711 2.54142 10.37244 0.06044 -0.05005 -0.03084 480.57242 -338.64249 138.11846 0.01141 0.00000 0.00000 0.00000 + C 1.54637 3.75882 9.94885 -0.03841 0.00518 0.05069 1207.37314 150.02102 160.02366 -0.04279 0.00000 0.00000 0.00000 + C 2.99716 3.72358 10.14576 -0.11342 0.04395 -0.02156 105.82366 -635.79263 729.90554 0.05198 0.00000 0.00000 0.00000 + C 3.47478 -0.05240 -0.21370 0.02470 0.02577 -0.00347 -1777.57703 -322.31047 -137.98289 0.00543 0.00000 0.00000 0.00000 + C 6.33549 -0.16729 -0.18684 -0.02391 0.04575 0.01031 -1242.93842 507.21091 412.75008 0.03061 0.00000 0.00000 0.00000 + C 4.21023 1.21097 -0.19818 -0.02468 -0.05686 0.02353 610.52543 1877.33880 931.99437 -0.01145 0.00000 0.00000 0.00000 + C 5.61506 1.04036 -0.13328 0.00084 0.08139 -0.01460 -1594.50864 -1602.04181 -1251.78859 -0.00425 0.00000 0.00000 0.00000 + C 5.05462 0.01647 10.14074 -0.04400 0.05817 -0.01333 -84.13588 1085.07853 82.92190 0.01455 0.00000 0.00000 0.00000 + C 7.80536 0.02963 10.00559 0.09329 -0.00548 0.03300 83.77356 -177.73922 140.55069 0.02295 0.00000 0.00000 0.00000 + C 5.71747 1.26873 10.22294 -0.00412 0.01977 -0.00855 974.33388 1134.63678 1355.66770 -0.01124 0.00000 0.00000 0.00000 + C 7.13830 1.20919 10.18616 -0.01600 0.05863 0.00346 1480.77054 -526.27027 -1539.58393 0.02243 0.00000 0.00000 0.00000 + C 3.44327 2.42594 -0.07424 0.04062 -0.01219 -0.02377 -897.17661 -1266.25692 365.50567 0.01034 0.00000 0.00000 0.00000 + C 6.32888 2.32197 -0.20230 -0.01319 -0.00450 0.00311 1025.39183 722.70051 1696.13394 -0.01267 0.00000 0.00000 0.00000 + C 4.16824 3.59414 -0.21342 0.01677 0.04703 0.00083 431.29970 402.81110 -408.15219 -0.00314 0.00000 0.00000 0.00000 + C 5.61412 3.58206 -0.23727 -0.01456 -0.05564 0.00110 -1425.69939 26.41673 -82.81212 -0.00894 0.00000 0.00000 0.00000 + C 5.00773 2.56003 10.18865 0.03128 -0.03972 0.01553 -615.76091 -173.70000 797.04028 -0.02382 0.00000 0.00000 0.00000 + C -0.63805 2.42263 10.30190 0.01627 0.06030 -0.04414 1101.49716 -96.67006 -2155.23257 -0.04460 0.00000 0.00000 0.00000 + C 5.78371 3.77480 10.04906 -0.01306 -0.05538 0.02973 2371.39206 -520.20630 1059.52788 0.00658 0.00000 0.00000 0.00000 + C 7.21474 3.73260 10.16633 -0.04371 -0.06385 -0.01394 373.13829 -271.89740 -776.97210 0.00919 0.00000 0.00000 0.00000 +32 +time= 170.000 (fs) Energy= -186.44436 (Hartree) Temperature= 1225.784 (Given Temp.= 929.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.71187 -0.03703 -0.06890 0.04311 -0.00469 -0.02654 545.31521 1777.02517 -396.83738 -0.00859 0.00000 0.00000 0.00000 + C 2.08826 0.06009 -0.22841 -0.04375 -0.04434 0.03409 510.97363 -983.33565 -89.99130 0.00321 0.00000 0.00000 0.00000 + C -0.03808 1.22386 -0.05019 -0.01644 -0.03731 0.01014 -1337.25661 -1730.09653 -293.39380 0.00217 0.00000 0.00000 0.00000 + C 1.38513 1.26985 0.13776 -0.02510 -0.02998 -0.06593 261.00516 402.99473 -746.14243 -0.02223 0.00000 0.00000 0.00000 + C 0.75330 0.07578 10.12511 0.02712 -0.01471 -0.03169 469.42295 6.74690 -876.60935 -0.03800 0.00000 0.00000 0.00000 + C 3.57543 0.04243 10.06233 0.06703 0.03358 0.04071 551.88869 -701.72010 1971.61275 -0.02155 0.00000 0.00000 0.00000 + C 1.48561 1.33401 10.19169 0.00001 -0.06170 0.00231 1128.91119 1062.53254 -1202.58914 0.04014 0.00000 0.00000 0.00000 + C 2.88034 1.29496 10.31657 0.02210 -0.01748 -0.02861 -1086.42315 166.96518 1184.71125 -0.02228 0.00000 0.00000 0.00000 + C 7.73574 2.37356 -0.22260 0.01485 0.05214 0.00953 -929.72939 607.81196 -1194.69985 0.01682 0.00000 0.00000 0.00000 + C 2.04130 2.48671 -0.08769 -0.00299 -0.00366 0.00690 -723.54470 -801.95097 -1334.79697 0.02577 0.00000 0.00000 0.00000 + C -0.08865 3.68869 -0.27594 0.00731 -0.03108 0.02247 -526.34790 -595.46947 499.52569 -0.00181 0.00000 0.00000 0.00000 + C 1.34247 3.69890 -0.28472 -0.00107 0.02698 0.01763 -1324.25101 196.76038 457.69810 -0.01980 0.00000 0.00000 0.00000 + C 0.82042 2.51899 10.10145 -0.03805 0.03056 0.01078 233.72536 203.15589 587.26120 0.02342 0.00000 0.00000 0.00000 + C 3.59414 2.53617 10.37251 0.04773 -0.04641 -0.02831 702.71806 -525.33951 7.10957 0.01117 0.00000 0.00000 0.00000 + C 1.55634 3.76046 9.95242 -0.04715 0.00498 0.04994 996.87118 164.03398 357.34149 -0.04082 0.00000 0.00000 0.00000 + C 2.99359 3.71929 10.15186 -0.10083 0.04272 -0.02000 -357.22244 -429.13331 609.25557 0.05240 0.00000 0.00000 0.00000 + C 3.45881 -0.05444 -0.21516 0.05007 0.02817 -0.00282 -1596.38083 -203.46378 -145.80389 0.00352 0.00000 0.00000 0.00000 + C 6.32266 -0.16061 -0.18248 -0.01162 0.03474 0.00674 -1282.62220 668.79300 435.39694 0.02657 0.00000 0.00000 0.00000 + C 4.21505 1.22659 -0.18833 -0.04319 -0.07681 0.01843 482.82224 1561.60676 984.24768 -0.00715 0.00000 0.00000 0.00000 + C 5.59988 1.02836 -0.14582 0.01742 0.10103 -0.00715 -1518.07704 -1199.86978 -1253.51117 0.00063 0.00000 0.00000 0.00000 + C 5.05204 0.02918 10.14099 -0.02526 0.03914 -0.00863 -258.05839 1270.33563 25.16279 0.00813 0.00000 0.00000 0.00000 + C 7.80993 0.02772 10.00826 0.09617 -0.00942 0.02901 456.80540 -191.75228 267.33010 0.02334 0.00000 0.00000 0.00000 + C 5.72660 1.28036 10.23553 -0.00829 0.00894 -0.01337 913.05193 1162.48017 1258.89684 -0.00889 0.00000 0.00000 0.00000 + C 7.15178 1.20653 10.17161 -0.02292 0.06604 0.00775 1348.28228 -265.34196 -1455.16799 0.01994 0.00000 0.00000 0.00000 + C 3.43635 2.41336 -0.07172 0.04835 0.01217 -0.02624 -691.97732 -1257.49820 252.63339 0.00806 0.00000 0.00000 0.00000 + C 6.33813 2.32869 -0.18599 -0.03492 -0.01179 -0.00424 925.09829 671.37494 1630.86284 -0.01539 0.00000 0.00000 0.00000 + C 4.17304 3.59988 -0.21728 -0.00573 0.03343 0.00335 479.25105 574.33667 -386.19513 -0.00575 0.00000 0.00000 0.00000 + C 5.59993 3.58006 -0.23801 0.00386 -0.04889 0.00412 -1419.19989 -199.58011 -74.70163 -0.00603 0.00000 0.00000 0.00000 + C 5.00311 2.55676 10.19688 0.04756 -0.03295 0.01490 -461.18182 -326.23026 823.16031 -0.02044 0.00000 0.00000 0.00000 + C -0.62689 2.42414 10.27955 0.01244 0.05556 -0.03920 1116.73576 151.33500 -2234.92894 -0.04214 0.00000 0.00000 0.00000 + C 5.80581 3.76760 10.06037 -0.04498 -0.03806 0.02669 2209.96256 -720.11482 1130.97978 0.00319 0.00000 0.00000 0.00000 + C 7.21653 3.72743 10.15836 -0.03256 -0.06074 -0.01208 179.43173 -517.39218 -797.81733 0.01239 0.00000 0.00000 0.00000 +32 +time= 171.000 (fs) Energy= -186.44736 (Hartree) Temperature= 1140.721 (Given Temp.= 928.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.71880 -0.02031 -0.07375 0.02119 -0.02819 -0.02552 692.83307 1672.14496 -484.82677 -0.00642 0.00000 0.00000 0.00000 + C 2.09136 0.04894 -0.22789 -0.06024 -0.03347 0.03480 309.71403 -1114.71607 51.81820 0.00648 0.00000 0.00000 0.00000 + C -0.05147 1.20589 -0.05258 -0.00315 -0.00833 0.00724 -1338.95381 -1796.98547 -238.37815 0.00087 0.00000 0.00000 0.00000 + C 1.38660 1.27248 0.12800 -0.03529 -0.04351 -0.06507 147.06627 262.52815 -976.13015 -0.02334 0.00000 0.00000 0.00000 + C 0.75886 0.07525 10.11549 0.02933 -0.01098 -0.02946 556.10700 -52.93366 -962.16338 -0.04056 0.00000 0.00000 0.00000 + C 3.58339 0.03711 10.08273 0.05592 0.03814 0.03732 795.61115 -532.30785 2040.44877 -0.02143 0.00000 0.00000 0.00000 + C 1.49635 1.34163 10.18034 -0.01646 -0.06705 0.00457 1074.33598 762.21908 -1135.20813 0.04153 0.00000 0.00000 0.00000 + C 2.87089 1.29584 10.32669 0.04323 -0.02026 -0.02984 -944.77733 88.33056 1011.91147 -0.02071 0.00000 0.00000 0.00000 + C 7.72749 2.38144 -0.23359 0.02574 0.03690 0.01624 -824.88869 788.76117 -1098.57342 0.01515 0.00000 0.00000 0.00000 + C 2.03429 2.47893 -0.10012 -0.00015 0.00496 0.00832 -700.65080 -777.95872 -1242.48544 0.02675 0.00000 0.00000 0.00000 + C -0.09337 3.68177 -0.27028 0.00519 -0.01775 0.02043 -471.45210 -692.07411 565.93712 -0.00258 0.00000 0.00000 0.00000 + C 1.32983 3.70186 -0.27965 0.00805 0.01663 0.01577 -1264.55101 296.07694 506.59327 -0.01979 0.00000 0.00000 0.00000 + C 0.82111 2.52215 10.10748 -0.03032 0.03161 0.00510 68.86234 316.59319 602.28772 0.02292 0.00000 0.00000 0.00000 + C 3.60275 2.52930 10.37144 0.03101 -0.03798 -0.02635 861.29283 -687.21261 -107.55102 0.00938 0.00000 0.00000 0.00000 + C 1.56393 3.76222 9.95784 -0.05483 0.00442 0.04820 758.38938 176.15874 541.44913 -0.03672 0.00000 0.00000 0.00000 + C 2.98612 3.71693 10.15685 -0.08176 0.03780 -0.01725 -746.76905 -236.04317 499.00363 0.05001 0.00000 0.00000 0.00000 + C 3.44564 -0.05524 -0.21666 0.07098 0.02795 -0.00182 -1317.20131 -79.97446 -150.21484 0.00165 0.00000 0.00000 0.00000 + C 6.30999 -0.15284 -0.17807 -0.00023 0.02298 0.00309 -1267.53462 776.58561 441.45275 0.02059 0.00000 0.00000 0.00000 + C 4.21791 1.23835 -0.17823 -0.05784 -0.09072 0.01341 285.18672 1176.19281 1010.91045 -0.00234 0.00000 0.00000 0.00000 + C 5.58613 1.02102 -0.15804 0.03181 0.11366 -0.00020 -1374.43813 -734.26225 -1221.83109 0.00560 0.00000 0.00000 0.00000 + C 5.04856 0.04285 10.14088 -0.00720 0.02132 -0.00353 -347.52826 1366.80444 -10.96481 0.00203 0.00000 0.00000 0.00000 + C 7.81816 0.02551 10.01198 0.09255 -0.01196 0.02546 822.67486 -220.49454 371.35718 0.02153 0.00000 0.00000 0.00000 + C 5.73496 1.29178 10.24697 -0.01089 -0.00175 -0.01783 835.40963 1142.31744 1143.99143 -0.00608 0.00000 0.00000 0.00000 + C 7.16369 1.20667 10.15808 -0.02621 0.06827 0.01108 1190.57623 13.89697 -1353.61854 0.01614 0.00000 0.00000 0.00000 + C 3.43171 2.40189 -0.07037 0.05087 0.03318 -0.02798 -463.46849 -1147.61072 134.48398 0.00529 0.00000 0.00000 0.00000 + C 6.34553 2.33460 -0.17064 -0.05316 -0.01619 -0.01108 739.44275 591.33619 1534.80305 -0.01697 0.00000 0.00000 0.00000 + C 4.17737 3.60669 -0.22082 -0.02555 0.02057 0.00544 432.94352 681.42397 -354.07031 -0.00753 0.00000 0.00000 0.00000 + C 5.58658 3.57619 -0.23856 0.02187 -0.03863 0.00706 -1335.03801 -387.20078 -54.55235 -0.00340 0.00000 0.00000 0.00000 + C 5.00064 2.55233 10.20531 0.06081 -0.02559 0.01406 -247.02712 -443.41868 843.40209 -0.01556 0.00000 0.00000 0.00000 + C -0.61576 2.42782 10.25670 0.00705 0.04879 -0.03399 1112.89717 368.16395 -2285.09678 -0.03777 0.00000 0.00000 0.00000 + C 5.82502 3.75921 10.07221 -0.07342 -0.02207 0.02316 1921.58519 -838.88592 1183.89045 -0.00021 0.00000 0.00000 0.00000 + C 7.21693 3.72005 10.15028 -0.01871 -0.05268 -0.01056 39.35061 -737.45519 -808.07553 0.01550 0.00000 0.00000 0.00000 +32 +time= 172.000 (fs) Energy= -186.44806 (Hartree) Temperature= 1038.834 (Given Temp.= 927.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.72623 -0.00557 -0.07938 -0.00218 -0.05287 -0.02394 743.47652 1474.62979 -563.40429 -0.00319 0.00000 0.00000 0.00000 + C 2.09187 0.03700 -0.22600 -0.07158 -0.02242 0.03468 51.34876 -1193.73934 189.46833 0.00883 0.00000 0.00000 0.00000 + C -0.06431 1.18848 -0.05455 0.01145 0.02264 0.00407 -1284.53588 -1740.42761 -197.28956 0.00120 0.00000 0.00000 0.00000 + C 1.38658 1.27322 0.11610 -0.04284 -0.05452 -0.06312 -2.59580 73.97624 -1189.50378 -0.02350 0.00000 0.00000 0.00000 + C 0.76533 0.07431 10.10516 0.03010 -0.00723 -0.02660 646.41687 -94.55411 -1032.68841 -0.04054 0.00000 0.00000 0.00000 + C 3.59320 0.03359 10.10362 0.04201 0.03958 0.03339 981.10246 -351.86670 2088.49539 -0.02044 0.00000 0.00000 0.00000 + C 1.50589 1.34617 10.16974 -0.03193 -0.06740 0.00615 954.08130 453.72778 -1059.87534 0.04069 0.00000 0.00000 0.00000 + C 2.86366 1.29586 10.33510 0.06211 -0.02187 -0.03007 -723.16538 2.21984 840.86155 -0.01782 0.00000 0.00000 0.00000 + C 7.72069 2.39042 -0.24337 0.03312 0.02121 0.02218 -679.77391 897.95125 -978.04248 0.01186 0.00000 0.00000 0.00000 + C 2.02763 2.47174 -0.11158 0.00367 0.01223 0.00952 -666.12915 -718.96420 -1146.66485 0.02599 0.00000 0.00000 0.00000 + C -0.09764 3.67448 -0.26408 0.00393 -0.00472 0.01818 -426.92768 -728.91971 619.87415 -0.00328 0.00000 0.00000 0.00000 + C 1.31814 3.70534 -0.27421 0.01621 0.00556 0.01406 -1168.71228 348.27165 544.73008 -0.01889 0.00000 0.00000 0.00000 + C 0.82054 2.52643 10.11340 -0.02031 0.02889 -0.00001 -56.81853 428.14057 592.60321 0.02106 0.00000 0.00000 0.00000 + C 3.61218 2.52124 10.36935 0.01252 -0.02658 -0.02472 943.06206 -805.85073 -208.40421 0.00656 0.00000 0.00000 0.00000 + C 1.56892 3.76407 9.96492 -0.06099 0.00355 0.04562 499.30167 185.11372 708.56038 -0.03091 0.00000 0.00000 0.00000 + C 2.97573 3.71621 10.16089 -0.05793 0.03078 -0.01362 -1038.90986 -71.86143 404.41305 0.04532 0.00000 0.00000 0.00000 + C 3.43599 -0.05487 -0.21816 0.08507 0.02628 -0.00056 -965.05479 36.69856 -150.05082 -0.00040 0.00000 0.00000 0.00000 + C 6.29794 -0.14454 -0.17375 0.00942 0.01190 -0.00051 -1204.89604 830.24788 431.74356 0.01343 0.00000 0.00000 0.00000 + C 4.21828 1.24586 -0.16808 -0.06796 -0.09923 0.00863 37.72443 751.50824 1014.22507 0.00248 0.00000 0.00000 0.00000 + C 5.57436 1.01862 -0.16965 0.04353 0.11976 0.00604 -1177.30826 -239.29674 -1161.38502 0.01010 0.00000 0.00000 0.00000 + C 5.04497 0.05669 10.14063 0.00902 0.00551 0.00173 -359.13905 1384.16991 -24.67569 -0.00332 0.00000 0.00000 0.00000 + C 7.82970 0.02293 10.01653 0.08309 -0.01227 0.02215 1154.45795 -257.64278 455.32384 0.01792 0.00000 0.00000 0.00000 + C 5.74245 1.30256 10.25712 -0.01163 -0.01194 -0.02177 749.60614 1077.94920 1014.71410 -0.00307 0.00000 0.00000 0.00000 + C 7.17394 1.20955 10.14567 -0.02599 0.06509 0.01345 1025.19296 288.36219 -1241.09398 0.01118 0.00000 0.00000 0.00000 + C 3.42936 2.39232 -0.07022 0.04846 0.05002 -0.02898 -235.21134 -956.31190 14.91960 0.00238 0.00000 0.00000 0.00000 + C 6.35041 2.33957 -0.15651 -0.06672 -0.01852 -0.01727 488.05034 496.40089 1413.11876 -0.01765 0.00000 0.00000 0.00000 + C 4.18045 3.61400 -0.22397 -0.04118 0.00902 0.00708 308.23153 730.16729 -314.43935 -0.00830 0.00000 0.00000 0.00000 + C 5.57478 3.57095 -0.23879 0.03767 -0.02622 0.00984 -1179.96514 -523.49860 -23.37896 -0.00106 0.00000 0.00000 0.00000 + C 5.00075 2.54709 10.21389 0.06993 -0.01775 0.01310 10.45585 -524.34933 857.72282 -0.00967 0.00000 0.00000 0.00000 + C -0.60490 2.43329 10.23362 0.00029 0.04048 -0.02878 1085.47061 546.36523 -2307.54540 -0.03155 0.00000 0.00000 0.00000 + C 5.84032 3.75036 10.08439 -0.09597 -0.00823 0.01943 1529.22552 -885.79105 1217.81563 -0.00367 0.00000 0.00000 0.00000 + C 7.21655 3.71093 10.14217 -0.00421 -0.04054 -0.00937 -38.06189 -912.82600 -810.14737 0.01827 0.00000 0.00000 0.00000 +32 +time= 173.000 (fs) Energy= -186.44898 (Hartree) Temperature= 938.500 (Given Temp.= 926.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.73320 0.00630 -0.08569 -0.02517 -0.07681 -0.02197 696.69255 1186.26831 -631.08769 0.00046 0.00000 0.00000 0.00000 + C 2.08948 0.02477 -0.22280 -0.07588 -0.01182 0.03376 -239.67097 -1223.13108 319.52349 0.01009 0.00000 0.00000 0.00000 + C -0.07604 1.17288 -0.05626 0.02635 0.05301 0.00093 -1172.81884 -1560.34284 -170.79841 0.00282 0.00000 0.00000 0.00000 + C 1.38483 1.27172 0.10227 -0.04754 -0.06195 -0.06033 -175.10319 -149.50395 -1383.05293 -0.02275 0.00000 0.00000 0.00000 + C 0.77267 0.07312 10.09429 0.02940 -0.00349 -0.02317 734.65089 -118.87825 -1087.10864 -0.03816 0.00000 0.00000 0.00000 + C 3.60420 0.03184 10.12478 0.02634 0.03824 0.02897 1100.21103 -174.44970 2116.35954 -0.01862 0.00000 0.00000 0.00000 + C 1.51366 1.34776 10.15993 -0.04427 -0.06367 0.00728 776.66847 158.97687 -980.96399 0.03761 0.00000 0.00000 0.00000 + C 2.85930 1.29500 10.34186 0.07665 -0.02237 -0.02963 -436.00821 -86.02753 676.77754 -0.01410 0.00000 0.00000 0.00000 + C 7.71557 2.39980 -0.25176 0.03605 0.00602 0.02728 -511.61944 937.49809 -838.72987 0.00756 0.00000 0.00000 0.00000 + C 2.02146 2.46541 -0.12208 0.00785 0.01743 0.01070 -617.32919 -632.98549 -1049.72000 0.02355 0.00000 0.00000 0.00000 + C -0.10153 3.66738 -0.25747 0.00331 0.00734 0.01580 -389.32244 -710.72043 661.44205 -0.00357 0.00000 0.00000 0.00000 + C 1.30770 3.70887 -0.26847 0.02305 -0.00559 0.01250 -1043.73199 352.85847 573.57146 -0.01698 0.00000 0.00000 0.00000 + C 0.81918 2.53166 10.11902 -0.00898 0.02302 -0.00453 -135.77590 522.62398 562.28887 0.01823 0.00000 0.00000 0.00000 + C 3.62164 2.51252 10.36638 -0.00531 -0.01391 -0.02322 945.33239 -871.80126 -297.33688 0.00327 0.00000 0.00000 0.00000 + C 1.57120 3.76597 9.97348 -0.06506 0.00238 0.04227 228.03773 189.94078 856.15398 -0.02394 0.00000 0.00000 0.00000 + C 2.96354 3.71677 10.16418 -0.03159 0.02319 -0.00957 -1219.26885 55.80902 328.86913 0.03895 0.00000 0.00000 0.00000 + C 3.43026 -0.05346 -0.21960 0.09062 0.02396 0.00090 -573.03098 140.68326 -144.64573 -0.00266 0.00000 0.00000 0.00000 + C 6.28688 -0.13618 -0.16967 0.01696 0.00242 -0.00393 -1105.42288 835.75864 407.61992 0.00599 0.00000 0.00000 0.00000 + C 4.21590 1.24900 -0.15811 -0.07305 -0.10291 0.00417 -238.01232 313.32287 997.20304 0.00689 0.00000 0.00000 0.00000 + C 5.56494 1.02118 -0.18043 0.05201 0.11995 0.01150 -941.79401 255.40364 -1077.71845 0.01363 0.00000 0.00000 0.00000 + C 5.04192 0.07004 10.14047 0.02284 -0.00817 0.00683 -304.46038 1335.65410 -16.45723 -0.00769 0.00000 0.00000 0.00000 + C 7.84401 0.02000 10.02174 0.06887 -0.01026 0.01889 1430.23907 -293.92773 521.31475 0.01311 0.00000 0.00000 0.00000 + C 5.74910 1.31231 10.26587 -0.01034 -0.02135 -0.02512 664.44566 974.74155 875.18697 -0.00003 0.00000 0.00000 0.00000 + C 7.18262 1.21491 10.13443 -0.02292 0.05719 0.01509 868.07406 535.86354 -1123.49924 0.00529 0.00000 0.00000 0.00000 + C 3.42908 2.38526 -0.07125 0.04201 0.06227 -0.02937 -27.95828 -705.96136 -102.59718 -0.00039 0.00000 0.00000 0.00000 + C 6.35235 2.34353 -0.14380 -0.07470 -0.01932 -0.02277 194.30118 396.41953 1271.35807 -0.01767 0.00000 0.00000 0.00000 + C 4.18171 3.62129 -0.22667 -0.05146 -0.00109 0.00827 126.53624 729.18048 -269.84138 -0.00803 0.00000 0.00000 0.00000 + C 5.56510 3.56493 -0.23862 0.04966 -0.01287 0.01231 -967.95873 -602.41833 17.45278 0.00107 0.00000 0.00000 0.00000 + C 5.00367 2.54140 10.22256 0.07407 -0.00960 0.01215 291.62557 -569.09421 866.67959 -0.00328 0.00000 0.00000 0.00000 + C -0.59459 2.44010 10.21056 -0.00740 0.03113 -0.02349 1031.16139 681.52686 -2305.61413 -0.02366 0.00000 0.00000 0.00000 + C 5.85096 3.74162 10.09673 -0.11082 0.00336 0.01577 1064.41699 -873.71551 1233.87863 -0.00738 0.00000 0.00000 0.00000 + C 7.21602 3.70063 10.13411 0.00852 -0.02555 -0.00843 -53.10663 -1029.57230 -806.50803 0.02042 0.00000 0.00000 0.00000 +32 +time= 174.000 (fs) Energy= -186.45261 (Hartree) Temperature= 857.648 (Given Temp.= 925.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.73880 0.01446 -0.09256 -0.04573 -0.09715 -0.01969 559.64393 816.12978 -687.31245 0.00374 0.00000 0.00000 0.00000 + C 2.08415 0.01269 -0.21841 -0.07252 -0.00190 0.03210 -533.14150 -1208.23487 439.22262 0.01025 0.00000 0.00000 0.00000 + C -0.08611 1.16021 -0.05784 0.03965 0.07954 -0.00209 -1006.68660 -1266.98434 -158.28852 0.00510 0.00000 0.00000 0.00000 + C 1.38125 1.26781 0.08672 -0.04936 -0.06506 -0.05687 -357.67065 -391.48014 -1555.35495 -0.02114 0.00000 0.00000 0.00000 + C 0.78083 0.07185 10.08304 0.02720 0.00022 -0.01926 815.51406 -126.86601 -1124.85467 -0.03368 0.00000 0.00000 0.00000 + C 3.61570 0.03173 10.14603 0.01026 0.03470 0.02415 1150.04335 -11.50827 2124.85517 -0.01608 0.00000 0.00000 0.00000 + C 1.51924 1.34670 10.15092 -0.05161 -0.05695 0.00843 558.59648 -105.67456 -901.46036 0.03243 0.00000 0.00000 0.00000 + C 2.85825 1.29329 10.34709 0.08519 -0.02187 -0.02895 -104.92614 -171.78087 522.81370 -0.00999 0.00000 0.00000 0.00000 + C 7.71217 2.40894 -0.25862 0.03463 -0.00807 0.03158 -340.20371 913.78345 -685.92521 0.00287 0.00000 0.00000 0.00000 + C 2.01592 2.46010 -0.13161 0.01185 0.02019 0.01188 -554.13867 -530.43247 -952.91358 0.01965 0.00000 0.00000 0.00000 + C -0.10509 3.66093 -0.25056 0.00308 0.01786 0.01338 -356.07028 -644.83488 691.26897 -0.00303 0.00000 0.00000 0.00000 + C 1.29873 3.71199 -0.26253 0.02837 -0.01634 0.01111 -897.50212 312.27400 594.59956 -0.01416 0.00000 0.00000 0.00000 + C 0.81753 2.53755 10.12418 0.00258 0.01485 -0.00847 -165.02540 588.61720 515.31137 0.01493 0.00000 0.00000 0.00000 + C 3.63039 2.50369 10.36262 -0.02036 -0.00146 -0.02174 875.57075 -883.28971 -375.66549 0.00000 0.00000 0.00000 0.00000 + C 1.57074 3.76787 9.98331 -0.06623 0.00088 0.03843 -45.75941 189.80202 982.67851 -0.01639 0.00000 0.00000 0.00000 + C 2.95070 3.71823 10.16691 -0.00525 0.01609 -0.00543 -1284.17464 146.34267 273.52957 0.03152 0.00000 0.00000 0.00000 + C 3.42847 -0.05116 -0.22094 0.08707 0.02117 0.00253 -178.65238 230.01608 -133.60318 -0.00496 0.00000 0.00000 0.00000 + C 6.27708 -0.12815 -0.16596 0.02253 -0.00482 -0.00710 -980.56320 802.76207 370.97555 -0.00093 0.00000 0.00000 0.00000 + C 4.21070 1.24782 -0.14848 -0.07290 -0.10193 -0.00008 -520.16833 -117.32043 963.02033 0.01051 0.00000 0.00000 0.00000 + C 5.55810 1.02843 -0.19019 0.05671 0.11493 0.01633 -684.08399 725.58244 -976.24126 0.01580 0.00000 0.00000 0.00000 + C 5.03996 0.08239 10.14059 0.03386 -0.01992 0.01156 -196.88389 1234.39711 11.94019 -0.01110 0.00000 0.00000 0.00000 + C 7.86035 0.01679 10.02745 0.05130 -0.00630 0.01547 1634.55225 -320.26517 570.78338 0.00779 0.00000 0.00000 0.00000 + C 5.75499 1.32070 10.27316 -0.00707 -0.02974 -0.02787 588.79698 838.83819 729.23924 0.00295 0.00000 0.00000 0.00000 + C 7.18994 1.22230 10.12438 -0.01786 0.04585 0.01617 731.34241 738.83645 -1005.21747 -0.00121 0.00000 0.00000 0.00000 + C 3.43051 2.38107 -0.07340 0.03265 0.06973 -0.02921 142.72130 -418.98569 -215.65594 -0.00274 0.00000 0.00000 0.00000 + C 6.35118 2.34651 -0.13265 -0.07685 -0.01896 -0.02766 -116.60902 298.30703 1114.60981 -0.01714 0.00000 0.00000 0.00000 + C 4.18084 3.62816 -0.22889 -0.05563 -0.00976 0.00906 -87.28238 687.45646 -222.69146 -0.00685 0.00000 0.00000 0.00000 + C 5.55792 3.55870 -0.23796 0.05652 0.00052 0.01437 -718.40540 -623.46328 66.15654 0.00304 0.00000 0.00000 0.00000 + C 5.00942 2.53561 10.23127 0.07264 -0.00142 0.01124 575.12507 -578.69650 871.33697 0.00321 0.00000 0.00000 0.00000 + C -0.58511 2.44782 10.18774 -0.01532 0.02120 -0.01820 948.60611 772.06627 -2282.30496 -0.01451 0.00000 0.00000 0.00000 + C 5.85659 3.73346 10.10907 -0.11680 0.01292 0.01236 563.49302 -815.51311 1234.33796 -0.01149 0.00000 0.00000 0.00000 + C 7.21586 3.68983 10.12612 0.01741 -0.00889 -0.00755 -16.05802 -1079.88093 -799.18992 0.02162 0.00000 0.00000 0.00000 +32 +time= 175.000 (fs) Energy= -186.46054 (Hartree) Temperature= 808.751 (Given Temp.= 924.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.74227 0.01829 -0.09988 -0.06139 -0.11019 -0.01715 347.09719 383.37867 -731.95691 0.00602 0.00000 0.00000 0.00000 + C 2.07616 0.00114 -0.21294 -0.06247 0.00717 0.02968 -798.48194 -1154.85970 546.41383 0.00947 0.00000 0.00000 0.00000 + C -0.09407 1.15139 -0.05943 0.04891 0.09838 -0.00498 -796.02671 -882.43694 -158.69695 0.00720 0.00000 0.00000 0.00000 + C 1.37586 1.26147 0.06966 -0.04846 -0.06365 -0.05286 -538.52606 -633.91146 -1705.96747 -0.01874 0.00000 0.00000 0.00000 + C 0.78967 0.07065 10.07159 0.02348 0.00375 -0.01494 883.93945 -119.57819 -1145.64947 -0.02745 0.00000 0.00000 0.00000 + C 3.62704 0.03302 10.16718 -0.00477 0.02955 0.01895 1133.29487 128.91587 2114.86058 -0.01297 0.00000 0.00000 0.00000 + C 1.52247 1.34340 10.14270 -0.05281 -0.04832 0.00981 322.36660 -329.88684 -821.96208 0.02555 0.00000 0.00000 0.00000 + C 2.86069 1.29077 10.35089 0.08679 -0.02041 -0.02833 243.68433 -251.25230 379.72791 -0.00591 0.00000 0.00000 0.00000 + C 7.71034 2.41729 -0.26386 0.02961 -0.02067 0.03522 -183.45306 835.08545 -524.02029 -0.00166 0.00000 0.00000 0.00000 + C 2.01113 2.45588 -0.14018 0.01517 0.02042 0.01312 -478.40413 -422.29850 -856.88599 0.01461 0.00000 0.00000 0.00000 + C -0.10835 3.65553 -0.24345 0.00285 0.02636 0.01093 -325.67764 -540.29936 710.26733 -0.00136 0.00000 0.00000 0.00000 + C 1.29135 3.71430 -0.25643 0.03211 -0.02627 0.00994 -737.83995 230.62762 609.34750 -0.01063 0.00000 0.00000 0.00000 + C 0.81607 2.54373 10.12873 0.01305 0.00536 -0.01187 -146.30730 618.73581 455.14352 0.01162 0.00000 0.00000 0.00000 + C 3.63788 2.49524 10.35818 -0.03113 0.00984 -0.02018 749.27548 -844.57971 -444.28909 -0.00293 0.00000 0.00000 0.00000 + C 1.56764 3.76971 9.99419 -0.06373 -0.00097 0.03435 -310.35237 183.74811 1087.90772 -0.00879 0.00000 0.00000 0.00000 + C 2.93829 3.72027 10.16929 0.01870 0.01005 -0.00152 -1240.46264 203.78895 237.82161 0.02351 0.00000 0.00000 0.00000 + C 3.43029 -0.04813 -0.22211 0.07532 0.01781 0.00432 181.29173 303.68599 -116.66375 -0.00696 0.00000 0.00000 0.00000 + C 6.26868 -0.12073 -0.16273 0.02638 -0.00961 -0.00985 -840.24617 742.79111 323.63967 -0.00670 0.00000 0.00000 0.00000 + C 4.20283 1.24260 -0.13934 -0.06742 -0.09607 -0.00410 -787.68189 -522.19060 914.05521 0.01307 0.00000 0.00000 0.00000 + C 5.55389 1.03995 -0.19880 0.05719 0.10519 0.02064 -420.97456 1152.09738 -861.12759 0.01643 0.00000 0.00000 0.00000 + C 5.03945 0.09331 10.14117 0.04184 -0.03001 0.01576 -50.48582 1091.73558 57.93684 -0.01360 0.00000 0.00000 0.00000 + C -0.64206 0.01350 10.03349 0.03194 -0.00122 0.01183 1758.73505 -329.49793 604.28141 0.00251 0.00000 0.00000 0.00000 + C 5.76029 1.32746 10.27896 -0.00207 -0.03693 -0.02993 530.56996 676.57960 580.08132 0.00577 0.00000 0.00000 0.00000 + C 7.19616 1.23116 10.11549 -0.01180 0.03252 0.01685 622.42216 886.28019 -889.25641 -0.00787 0.00000 0.00000 0.00000 + C 3.43318 2.37991 -0.07663 0.02150 0.07223 -0.02852 267.09424 -116.79953 -322.46666 -0.00450 0.00000 0.00000 0.00000 + C 6.34698 2.34858 -0.12318 -0.07345 -0.01761 -0.03195 -420.43065 206.81923 946.85923 -0.01601 0.00000 0.00000 0.00000 + C 4.17777 3.63430 -0.23064 -0.05361 -0.01699 0.00951 -307.05784 613.39341 -174.92301 -0.00499 0.00000 0.00000 0.00000 + C 5.55338 3.55280 -0.23675 0.05777 0.01346 0.01595 -454.35058 -589.90482 120.72390 0.00474 0.00000 0.00000 0.00000 + C 5.01780 2.53006 10.24000 0.06553 0.00641 0.01042 838.80862 -555.20264 872.62015 0.00940 0.00000 0.00000 0.00000 + C -0.57672 2.45601 10.16534 -0.02273 0.01118 -0.01316 838.93489 818.47987 -2240.36823 -0.00462 0.00000 0.00000 0.00000 + C 5.85724 3.72624 10.12129 -0.11378 0.02084 0.00914 64.31194 -722.27752 1221.79930 -0.01583 0.00000 0.00000 0.00000 + C 7.21641 3.67922 10.11822 0.02129 0.00844 -0.00660 54.93280 -1061.16680 -789.25311 0.02162 0.00000 0.00000 0.00000 +32 +time= 176.000 (fs) Energy= -186.47291 (Hartree) Temperature= 795.023 (Given Temp.= 923.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.74309 0.01749 -0.10753 -0.07034 -0.11291 -0.01427 82.39733 -79.88163 -764.95244 0.00691 0.00000 0.00000 0.00000 + C 2.06605 -0.00955 -0.20655 -0.04765 0.01513 0.02651 -1010.86897 -1068.84311 638.99210 0.00797 0.00000 0.00000 0.00000 + C -0.09966 1.14697 -0.06114 0.05206 0.10640 -0.00787 -559.42418 -442.10851 -170.98198 0.00841 0.00000 0.00000 0.00000 + C 1.36879 1.25288 0.05131 -0.04505 -0.05788 -0.04836 -707.28395 -859.22952 -1834.79044 -0.01558 0.00000 0.00000 0.00000 + C 0.79902 0.06967 10.06009 0.01833 0.00692 -0.01042 934.92538 -98.55907 -1149.28952 -0.01988 0.00000 0.00000 0.00000 + C 3.63762 0.03543 10.18804 -0.01736 0.02339 0.01350 1058.05367 241.71210 2086.61187 -0.00950 0.00000 0.00000 0.00000 + C 1.52340 1.33832 10.13528 -0.04773 -0.03840 0.01157 93.51850 -508.40716 -741.80882 0.01754 0.00000 0.00000 0.00000 + C 2.86651 1.28756 10.35336 0.08157 -0.01810 -0.02794 581.60256 -321.14131 246.66518 -0.00209 0.00000 0.00000 0.00000 + C 7.70979 2.42439 -0.26742 0.02229 -0.03129 0.03818 -54.95173 710.43514 -356.15838 -0.00565 0.00000 0.00000 0.00000 + C 2.00720 2.45269 -0.14779 0.01751 0.01840 0.01427 -393.56395 -319.09147 -761.66915 0.00887 0.00000 0.00000 0.00000 + C -0.11133 3.65145 -0.23626 0.00243 0.03230 0.00852 -298.07199 -407.30655 719.15006 0.00149 0.00000 0.00000 0.00000 + C 1.28563 3.71543 -0.25024 0.03419 -0.03496 0.00896 -571.85298 113.28786 619.24674 -0.00673 0.00000 0.00000 0.00000 + C 0.81521 2.54983 10.13258 0.02124 -0.00476 -0.01463 -86.44377 609.73465 384.71454 0.00859 0.00000 0.00000 0.00000 + C 3.64375 2.48761 10.35314 -0.03693 0.01951 -0.01846 586.71476 -763.12802 -503.73979 -0.00543 0.00000 0.00000 0.00000 + C 1.56212 3.77142 10.00591 -0.05698 -0.00316 0.03021 -551.95700 170.73819 1172.55697 -0.00160 0.00000 0.00000 0.00000 + C 2.92725 3.72261 10.17149 0.03835 0.00515 0.00200 -1103.68252 234.22225 219.86685 0.01530 0.00000 0.00000 0.00000 + C 3.43505 -0.04452 -0.22304 0.05727 0.01332 0.00619 476.04522 360.46419 -93.53749 -0.00827 0.00000 0.00000 0.00000 + C 6.26175 -0.11405 -0.16005 0.02888 -0.01208 -0.01219 -692.29061 667.29593 267.87612 -0.01095 0.00000 0.00000 0.00000 + C 4.19262 1.23376 -0.13082 -0.05701 -0.08491 -0.00797 -1020.57851 -883.76692 852.24884 0.01439 0.00000 0.00000 0.00000 + C 5.55220 1.05515 -0.20615 0.05325 0.09111 0.02449 -169.52515 1519.26543 -735.37148 0.01557 0.00000 0.00000 0.00000 + C 5.04066 0.10247 10.14235 0.04656 -0.03866 0.01937 120.76224 916.73969 118.57048 -0.01537 0.00000 0.00000 0.00000 + C -0.62406 0.01032 10.03971 0.01226 0.00424 0.00798 1800.56744 -318.12556 622.03730 -0.00244 0.00000 0.00000 0.00000 + C 5.76525 1.33240 10.28327 0.00415 -0.04262 -0.03136 495.99217 494.21260 430.64830 0.00830 0.00000 0.00000 0.00000 + C 7.20160 1.24090 10.10771 -0.00564 0.01852 0.01721 544.08780 973.59701 -777.38955 -0.01425 0.00000 0.00000 0.00000 + C 3.43659 2.38171 -0.08085 0.00966 0.06969 -0.02734 340.60681 180.20977 -421.58535 -0.00559 0.00000 0.00000 0.00000 + C 6.34002 2.34984 -0.11547 -0.06523 -0.01521 -0.03559 -695.76723 125.58244 771.12189 -0.01412 0.00000 0.00000 0.00000 + C 4.17269 3.63944 -0.23192 -0.04600 -0.02269 0.00967 -508.00602 514.55763 -128.00209 -0.00273 0.00000 0.00000 0.00000 + C 5.55139 3.54773 -0.23496 0.05369 0.02549 0.01698 -198.89958 -506.46868 179.00352 0.00602 0.00000 0.00000 0.00000 + C 5.02842 2.52504 10.24871 0.05337 0.01338 0.00960 1061.58655 -501.89772 871.42827 0.01500 0.00000 0.00000 0.00000 + C -0.56966 2.46424 10.14351 -0.02873 0.00155 -0.00859 705.83223 823.07412 -2182.71354 0.00540 0.00000 0.00000 0.00000 + C 5.85326 3.72022 10.13327 -0.10263 0.02748 0.00595 -397.63049 -602.51558 1198.15563 -0.01995 0.00000 0.00000 0.00000 + C 7.21779 3.66947 10.11046 0.02002 0.02552 -0.00536 138.10593 -974.65819 -776.90464 0.02037 0.00000 0.00000 0.00000 +32 +time= 177.000 (fs) Energy= -186.48813 (Hartree) Temperature= 808.539 (Given Temp.= 922.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.74104 0.01218 -0.11539 -0.07205 -0.10428 -0.01096 -205.36412 -531.57935 -785.70788 0.00640 0.00000 0.00000 0.00000 + C 2.05451 -0.01911 -0.19940 -0.03042 0.02166 0.02267 -1154.29928 -956.16493 715.00996 0.00596 0.00000 0.00000 0.00000 + C -0.10288 1.14705 -0.06308 0.04827 0.10262 -0.01087 -322.35846 8.53447 -194.60246 0.00835 0.00000 0.00000 0.00000 + C 1.36024 1.24236 0.03190 -0.03939 -0.04823 -0.04349 -854.87773 -1051.27733 -1941.43085 -0.01180 0.00000 0.00000 0.00000 + C 0.80866 0.06901 10.04873 0.01181 0.00947 -0.00589 963.79035 -65.84504 -1135.93987 -0.01143 0.00000 0.00000 0.00000 + C 3.64699 0.03868 10.20844 -0.02656 0.01666 0.00805 936.95083 324.41952 2040.25938 -0.00598 0.00000 0.00000 0.00000 + C 1.52237 1.33193 10.12868 -0.03737 -0.02774 0.01359 -103.54215 -638.79892 -659.42259 0.00910 0.00000 0.00000 0.00000 + C 2.87533 1.28378 10.35458 0.07054 -0.01499 -0.02777 882.67992 -378.64364 121.92571 0.00136 0.00000 0.00000 0.00000 + C 7.71016 2.42989 -0.26927 0.01406 -0.03946 0.04043 37.67055 549.92645 -185.00686 -0.00897 0.00000 0.00000 0.00000 + C 2.00416 2.45040 -0.15447 0.01879 0.01453 0.01520 -303.90659 -229.43390 -667.43294 0.00289 0.00000 0.00000 0.00000 + C -0.11407 3.64888 -0.22907 0.00180 0.03516 0.00611 -273.87200 -257.32074 718.72359 0.00528 0.00000 0.00000 0.00000 + C 1.28157 3.71510 -0.24399 0.03468 -0.04201 0.00818 -406.27118 -33.23092 625.39662 -0.00283 0.00000 0.00000 0.00000 + C 0.81524 2.55544 10.13565 0.02634 -0.01484 -0.01685 3.46228 561.11003 307.01691 0.00596 0.00000 0.00000 0.00000 + C 3.64785 2.48113 10.34760 -0.03794 0.02748 -0.01662 409.42152 -647.55496 -554.00398 -0.00747 0.00000 0.00000 0.00000 + C 1.55457 3.77291 10.01829 -0.04590 -0.00554 0.02617 -755.18927 149.77383 1237.72596 0.00483 0.00000 0.00000 0.00000 + C 2.91830 3.72505 10.17366 0.05246 0.00133 0.00508 -895.66631 243.69256 217.23279 0.00721 0.00000 0.00000 0.00000 + C 3.44189 -0.04055 -0.22368 0.03524 0.00725 0.00800 684.14803 396.83420 -64.13992 -0.00850 0.00000 0.00000 0.00000 + C 6.25633 -0.10819 -0.15799 0.03032 -0.01257 -0.01409 -542.33024 586.37273 205.65014 -0.01364 0.00000 0.00000 0.00000 + C 4.18061 1.22193 -0.12303 -0.04223 -0.06801 -0.01157 -1201.32002 -1183.66110 778.84969 0.01445 0.00000 0.00000 0.00000 + C 5.55273 1.07328 -0.21216 0.04504 0.07298 0.02780 53.51573 1813.54080 -601.15987 0.01353 0.00000 0.00000 0.00000 + C 5.04369 0.10964 10.14426 0.04785 -0.04595 0.02239 302.82393 716.51065 190.89622 -0.01654 0.00000 0.00000 0.00000 + C -0.60642 0.00746 10.04595 -0.00646 0.00952 0.00403 1763.14287 -285.63625 624.10748 -0.00693 0.00000 0.00000 0.00000 + C 5.77014 1.33539 10.28610 0.01091 -0.04650 -0.03215 488.82911 298.42667 283.22653 0.01045 0.00000 0.00000 0.00000 + C 7.20655 1.25091 10.10101 -0.00001 0.00486 0.01727 495.10965 1001.34279 -670.54739 -0.01992 0.00000 0.00000 0.00000 + C 3.44022 2.38624 -0.08596 -0.00205 0.06221 -0.02566 363.18400 452.71410 -511.64400 -0.00609 0.00000 0.00000 0.00000 + C 6.33077 2.35042 -0.10957 -0.05314 -0.01156 -0.03838 -925.33833 58.16702 590.20033 -0.01132 0.00000 0.00000 0.00000 + C 4.16600 3.64342 -0.23275 -0.03403 -0.02675 0.00955 -669.06868 398.17755 -82.90283 -0.00039 0.00000 0.00000 0.00000 + C 5.55166 3.54394 -0.23257 0.04519 0.03634 0.01742 27.35170 -379.14404 238.76453 0.00668 0.00000 0.00000 0.00000 + C 5.04068 2.52080 10.25739 0.03726 0.01878 0.00874 1225.69828 -423.68494 867.99824 0.01979 0.00000 0.00000 0.00000 + C -0.56410 2.47214 10.12239 -0.03272 -0.00715 -0.00453 555.86471 789.61199 -2112.11528 0.01494 0.00000 0.00000 0.00000 + C 5.84534 3.71559 10.14491 -0.08509 0.03323 0.00270 -792.49124 -462.54386 1164.20246 -0.02337 0.00000 0.00000 0.00000 + C 7.21991 3.66123 10.10284 0.01472 0.04142 -0.00373 212.25214 -824.63546 -761.12979 0.01799 0.00000 0.00000 0.00000 +32 +time= 178.000 (fs) Energy= -186.50335 (Hartree) Temperature= 832.012 (Given Temp.= 921.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.73617 0.00290 -0.12332 -0.06738 -0.08585 -0.00728 -486.54321 -927.47222 -792.98482 0.00489 0.00000 0.00000 0.00000 + C 2.04228 -0.02734 -0.19168 -0.01295 0.02636 0.01830 -1222.60369 -823.58621 772.69282 0.00361 0.00000 0.00000 0.00000 + C -0.10401 1.15128 -0.06538 0.03838 0.08861 -0.01391 -112.26700 422.42553 -229.41518 0.00712 0.00000 0.00000 0.00000 + C 1.35051 1.23040 0.01164 -0.03182 -0.03554 -0.03829 -973.54422 -1196.34743 -2025.45754 -0.00755 0.00000 0.00000 0.00000 + C 0.81832 0.06877 10.03767 0.00420 0.01100 -0.00153 966.00630 -24.48745 -1106.21807 -0.00265 0.00000 0.00000 0.00000 + C 3.65484 0.04244 10.22821 -0.03173 0.00965 0.00274 785.52905 376.37677 1976.35328 -0.00264 0.00000 0.00000 0.00000 + C 1.51987 1.32472 10.12295 -0.02332 -0.01672 0.01570 -249.52541 -720.60609 -573.52958 0.00092 0.00000 0.00000 0.00000 + C 2.88659 1.27956 10.35462 0.05524 -0.01124 -0.02765 1125.78239 -421.26441 3.95473 0.00444 0.00000 0.00000 0.00000 + C 7.71109 2.43354 -0.26940 0.00598 -0.04471 0.04188 92.65127 364.67869 -13.17527 -0.01163 0.00000 0.00000 0.00000 + C 2.00202 2.44880 -0.16022 0.01898 0.00944 0.01574 -213.70533 -159.92506 -574.67034 -0.00288 0.00000 0.00000 0.00000 + C -0.11660 3.64785 -0.22198 0.00101 0.03460 0.00371 -253.68237 -103.24200 709.35863 0.00951 0.00000 0.00000 0.00000 + C 1.27910 3.71309 -0.23770 0.03350 -0.04689 0.00757 -247.08660 -201.24200 628.78492 0.00074 0.00000 0.00000 0.00000 + C 0.81634 2.56019 10.13789 0.02785 -0.02441 -0.01857 109.64683 474.71888 224.39175 0.00374 0.00000 0.00000 0.00000 + C 3.65022 2.47607 10.34165 -0.03480 0.03371 -0.01458 236.95163 -506.05040 -595.04679 -0.00906 0.00000 0.00000 0.00000 + C 1.54552 3.77412 10.03114 -0.03091 -0.00790 0.02226 -904.82090 120.34771 1284.84083 0.01021 0.00000 0.00000 0.00000 + C 2.91188 3.72742 10.17594 0.06068 -0.00158 0.00771 -641.58944 237.57877 227.39152 -0.00049 0.00000 0.00000 0.00000 + C 3.44983 -0.03648 -0.22397 0.01142 -0.00080 0.00963 794.12936 407.37251 -28.91084 -0.00744 0.00000 0.00000 0.00000 + C 6.25239 -0.10311 -0.15660 0.03080 -0.01147 -0.01550 -394.31773 507.96291 138.97989 -0.01509 0.00000 0.00000 0.00000 + C 4.16746 1.20790 -0.11608 -0.02422 -0.04557 -0.01478 -1315.08873 -1402.33367 695.26907 0.01345 0.00000 0.00000 0.00000 + C 5.55506 1.09351 -0.21677 0.03316 0.05113 0.03044 232.83271 2022.58705 -460.66384 0.01073 0.00000 0.00000 0.00000 + C 5.04850 0.11461 10.14699 0.04571 -0.05177 0.02495 481.70735 497.21554 272.18936 -0.01721 0.00000 0.00000 0.00000 + C -0.58989 0.00512 10.05206 -0.02326 0.01423 0.00008 1653.84086 -233.73241 610.80332 -0.01091 0.00000 0.00000 0.00000 + C 5.77524 1.33635 10.28750 0.01745 -0.04824 -0.03235 509.81188 96.62205 139.96194 0.01212 0.00000 0.00000 0.00000 + C 7.21127 1.26065 10.09531 0.00460 -0.00773 0.01706 471.71025 973.72051 -569.27873 -0.02448 0.00000 0.00000 0.00000 + C 3.44360 2.39306 -0.09187 -0.01299 0.05034 -0.02352 337.77259 682.49523 -591.20315 -0.00612 0.00000 0.00000 0.00000 + C 6.31981 2.35051 -0.10550 -0.03815 -0.00639 -0.04013 -1096.17091 8.74931 407.30767 -0.00760 0.00000 0.00000 0.00000 + C 4.15825 3.64614 -0.23316 -0.01925 -0.02888 0.00922 -774.85060 271.40190 -40.55929 0.00171 0.00000 0.00000 0.00000 + C 5.55374 3.54179 -0.22960 0.03360 0.04559 0.01733 208.50834 -214.55586 297.72740 0.00657 0.00000 0.00000 0.00000 + C 5.05386 2.51752 10.26601 0.01887 0.02200 0.00780 1318.25566 -327.85215 862.23223 0.02351 0.00000 0.00000 0.00000 + C -0.56012 2.47937 10.10208 -0.03429 -0.01440 -0.00086 397.55886 723.49237 -2030.83153 0.02336 0.00000 0.00000 0.00000 + C 5.83435 3.71253 10.15611 -0.06341 0.03822 -0.00064 -1098.57061 -306.55548 1120.07461 -0.02561 0.00000 0.00000 0.00000 + C 7.22253 3.65504 10.09544 0.00701 0.05528 -0.00176 261.67143 -618.49288 -740.36901 0.01476 0.00000 0.00000 0.00000 +32 +time= 179.000 (fs) Energy= -186.51556 (Hartree) Temperature= 844.899 (Given Temp.= 920.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.72881 -0.00941 -0.13118 -0.05826 -0.06104 -0.00344 -736.16409 -1231.27026 -785.74517 0.00298 0.00000 0.00000 0.00000 + C 2.03010 -0.03413 -0.18357 0.00302 0.02877 0.01352 -1218.30432 -679.00651 810.71860 0.00110 0.00000 0.00000 0.00000 + C -0.10353 1.15888 -0.06813 0.02437 0.06773 -0.01683 47.94511 760.74332 -275.06105 0.00515 0.00000 0.00000 0.00000 + C 1.33994 1.21756 -0.00922 -0.02269 -0.02092 -0.03270 -1056.96510 -1284.50830 -2086.40899 -0.00311 0.00000 0.00000 0.00000 + C 0.82770 0.06898 10.02706 -0.00422 0.01121 0.00254 938.24137 21.08103 -1061.27268 0.00587 0.00000 0.00000 0.00000 + C 3.66105 0.04642 10.24717 -0.03278 0.00254 -0.00240 621.01599 397.90801 1895.78943 0.00029 0.00000 0.00000 0.00000 + C 1.51655 1.31718 10.11811 -0.00739 -0.00570 0.01757 -332.17267 -754.76554 -483.64714 -0.00640 0.00000 0.00000 0.00000 + C 2.89956 1.27509 10.35354 0.03754 -0.00690 -0.02745 1296.76894 -447.17838 -108.00764 0.00714 0.00000 0.00000 0.00000 + C 7.71221 2.43521 -0.26783 -0.00117 -0.04666 0.04245 112.51490 167.20571 156.48285 -0.01378 0.00000 0.00000 0.00000 + C 2.00075 2.44765 -0.16506 0.01821 0.00369 0.01575 -127.13108 -114.41910 -484.58694 -0.00799 0.00000 0.00000 0.00000 + C -0.11898 3.64826 -0.21507 0.00033 0.03053 0.00134 -237.85576 41.27105 691.38693 0.01355 0.00000 0.00000 0.00000 + C 1.27809 3.70928 -0.23140 0.03093 -0.04920 0.00714 -100.32250 -381.31470 630.15210 0.00379 0.00000 0.00000 0.00000 + C 0.81851 2.56373 10.13928 0.02586 -0.03297 -0.01993 217.06948 354.13541 138.89025 0.00189 0.00000 0.00000 0.00000 + C 3.65107 2.47261 10.33539 -0.02848 0.03817 -0.01230 85.44000 -346.48779 -626.46814 -0.01024 0.00000 0.00000 0.00000 + C 1.53564 3.77495 10.04429 -0.01321 -0.01002 0.01852 -987.74315 82.86039 1315.16624 0.01438 0.00000 0.00000 0.00000 + C 2.90821 3.72962 10.17842 0.06324 -0.00365 0.00992 -366.81869 220.20040 247.89968 -0.00751 0.00000 0.00000 0.00000 + C 3.45787 -0.03263 -0.22386 -0.01222 -0.01086 0.01085 803.49677 385.25691 11.23359 -0.00526 0.00000 0.00000 0.00000 + C 6.24987 -0.09873 -0.15590 0.03030 -0.00925 -0.01644 -251.64719 438.11677 69.85163 -0.01574 0.00000 0.00000 0.00000 + C 4.15394 1.19269 -0.11004 -0.00449 -0.01861 -0.01743 -1351.99542 -1521.43814 603.28550 0.01165 0.00000 0.00000 0.00000 + C 5.55862 1.11486 -0.21994 0.01870 0.02620 0.03226 355.98940 2135.43482 -316.49678 0.00764 0.00000 0.00000 0.00000 + C 5.05494 0.11726 10.15059 0.04043 -0.05586 0.02704 644.00546 265.09027 360.25014 -0.01744 0.00000 0.00000 0.00000 + C -0.57505 0.00347 10.05789 -0.03742 0.01819 -0.00371 1483.30561 -165.44640 582.75098 -0.01432 0.00000 0.00000 0.00000 + C 5.78080 1.33533 10.28753 0.02293 -0.04751 -0.03195 556.67771 -102.67997 2.72715 0.01318 0.00000 0.00000 0.00000 + C 7.21595 1.26962 10.09057 0.00796 -0.01886 0.01659 468.45698 897.40687 -474.11730 -0.02756 0.00000 0.00000 0.00000 + C 3.44629 2.40160 -0.09846 -0.02268 0.03495 -0.02094 269.66848 854.18913 -658.89893 -0.00585 0.00000 0.00000 0.00000 + C 6.30781 2.35033 -0.10324 -0.02126 0.00056 -0.04066 -1199.47116 -17.46099 226.25574 -0.00312 0.00000 0.00000 0.00000 + C 4.15008 3.64756 -0.23317 -0.00332 -0.02880 0.00878 -816.71894 142.18022 -1.52412 0.00336 0.00000 0.00000 0.00000 + C 5.55709 3.54159 -0.22606 0.02040 0.05282 0.01670 334.56221 -20.51393 353.82146 0.00563 0.00000 0.00000 0.00000 + C 5.06719 2.51528 10.27455 0.00006 0.02252 0.00663 1333.41394 -223.83910 853.69193 0.02595 0.00000 0.00000 0.00000 + C -0.55772 2.48569 10.08268 -0.03349 -0.01966 0.00260 240.66546 631.84299 -1940.36111 0.03012 0.00000 0.00000 0.00000 + C 5.82131 3.71115 10.16677 -0.03979 0.04229 -0.00395 -1303.78923 -137.99442 1065.52911 -0.02637 0.00000 0.00000 0.00000 + C 7.22530 3.65138 10.08831 -0.00138 0.06619 0.00047 277.86150 -366.59977 -713.28730 0.01099 0.00000 0.00000 0.00000 +32 +time= 180.000 (fs) Energy= -186.52274 (Hartree) Temperature= 831.432 (Given Temp.= 919.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.71943 -0.02363 -0.13882 -0.04663 -0.03367 0.00031 -938.05104 -1421.82887 -763.94994 0.00119 0.00000 0.00000 0.00000 + C 2.01859 -0.03945 -0.17529 0.01645 0.02866 0.00858 -1150.64137 -531.85352 828.39390 -0.00145 0.00000 0.00000 0.00000 + C -0.10209 1.16888 -0.07144 0.00865 0.04369 -0.01937 144.22228 999.78301 -330.62312 0.00292 0.00000 0.00000 0.00000 + C 1.32893 1.20445 -0.03046 -0.01251 -0.00551 -0.02673 -1100.54671 -1310.53689 -2123.64211 0.00122 0.00000 0.00000 0.00000 + C 0.83648 0.06963 10.01703 -0.01289 0.00995 0.00634 878.49677 65.44005 -1002.76808 0.01359 0.00000 0.00000 0.00000 + C 3.66565 0.05032 10.26516 -0.03006 -0.00455 -0.00733 460.29465 390.08100 1799.74208 0.00258 0.00000 0.00000 0.00000 + C 1.51308 1.30974 10.11420 0.00868 0.00474 0.01908 -346.91105 -743.43332 -390.71703 -0.01238 0.00000 0.00000 0.00000 + C 2.91345 1.27054 10.35139 0.01914 -0.00192 -0.02696 1389.42751 -454.69299 -214.08582 0.00946 0.00000 0.00000 0.00000 + C 7.71324 2.43492 -0.26463 -0.00703 -0.04510 0.04211 102.66581 -28.93819 320.81692 -0.01548 0.00000 0.00000 0.00000 + C 2.00027 2.44671 -0.16905 0.01656 -0.00221 0.01519 -47.75959 -94.30476 -398.95537 -0.01209 0.00000 0.00000 0.00000 + C -0.12124 3.64989 -0.20841 -0.00010 0.02315 -0.00093 -225.70635 162.74116 665.28261 0.01683 0.00000 0.00000 0.00000 + C 1.27839 3.70365 -0.22509 0.02712 -0.04858 0.00684 29.20346 -562.74197 630.23509 0.00620 0.00000 0.00000 0.00000 + C 0.82162 2.56578 10.13980 0.02094 -0.03997 -0.02100 311.66672 204.82647 51.96785 0.00039 0.00000 0.00000 0.00000 + C 3.65073 2.47084 10.32891 -0.02018 0.04080 -0.00980 -33.52523 -176.46371 -647.73038 -0.01103 0.00000 0.00000 0.00000 + C 1.52568 3.77533 10.05759 0.00556 -0.01162 0.01486 -996.17036 38.60071 1330.05070 0.01728 0.00000 0.00000 0.00000 + C 2.90727 3.73158 10.18118 0.06108 -0.00495 0.01182 -94.59240 195.42186 276.64419 -0.01358 0.00000 0.00000 0.00000 + C 3.46504 -0.02939 -0.22332 -0.03408 -0.02231 0.01162 717.52852 323.85842 54.47625 -0.00233 0.00000 0.00000 0.00000 + C 6.24869 -0.09492 -0.15590 0.02859 -0.00635 -0.01686 -117.79003 380.80129 0.16548 -0.01591 0.00000 0.00000 0.00000 + C 4.14085 1.17741 -0.10499 0.01537 0.01088 -0.01944 -1308.60647 -1527.36980 505.34404 0.00931 0.00000 0.00000 0.00000 + C 5.56277 1.13630 -0.22165 0.00291 -0.00074 0.03309 415.33879 2144.12560 -171.82415 0.00474 0.00000 0.00000 0.00000 + C 5.06272 0.11753 10.15512 0.03262 -0.05785 0.02875 778.03902 27.34989 453.03313 -0.01714 0.00000 0.00000 0.00000 + C -0.56241 0.00262 10.06330 -0.04842 0.02137 -0.00730 1264.58103 -84.40872 541.15966 -0.01701 0.00000 0.00000 0.00000 + C 5.78704 1.33243 10.28626 0.02662 -0.04424 -0.03101 623.96330 -289.93650 -126.57008 0.01352 0.00000 0.00000 0.00000 + C 7.22075 1.27743 10.08672 0.01003 -0.02817 0.01586 479.31120 780.36791 -385.56122 -0.02890 0.00000 0.00000 0.00000 + C 3.44795 2.41117 -0.10560 -0.03078 0.01731 -0.01800 165.75141 956.52493 -713.57883 -0.00543 0.00000 0.00000 0.00000 + C 6.29550 2.35019 -0.10272 -0.00356 0.00946 -0.03995 -1230.76710 -14.38685 51.62614 0.00188 0.00000 0.00000 0.00000 + C 4.14215 3.64775 -0.23283 0.01217 -0.02640 0.00818 -792.96228 19.37150 33.95747 0.00451 0.00000 0.00000 0.00000 + C 5.56111 3.54353 -0.22201 0.00697 0.05761 0.01561 401.74271 193.84239 405.12201 0.00389 0.00000 0.00000 0.00000 + C 5.07992 2.51406 10.28297 -0.01732 0.02027 0.00518 1272.97318 -122.64659 841.56352 0.02692 0.00000 0.00000 0.00000 + C -0.55677 2.49093 10.06426 -0.03071 -0.02252 0.00590 94.39318 523.67991 -1841.58947 0.03481 0.00000 0.00000 0.00000 + C 5.80726 3.71154 10.17678 -0.01622 0.04513 -0.00706 -1405.21699 39.18104 1000.99552 -0.02547 0.00000 0.00000 0.00000 + C 7.22790 3.65055 10.08152 -0.00897 0.07349 0.00281 259.64744 -82.45447 -678.98095 0.00694 0.00000 0.00000 0.00000 +32 +time= 181.000 (fs) Energy= -186.52463 (Hartree) Temperature= 786.713 (Given Temp.= 918.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.70858 -0.03857 -0.14610 -0.03396 -0.00695 0.00370 -1084.70071 -1494.49797 -728.65080 -0.00017 0.00000 0.00000 0.00000 + C 2.00827 -0.04338 -0.16703 0.02681 0.02599 0.00369 -1032.82057 -392.27270 826.07950 -0.00389 0.00000 0.00000 0.00000 + C -0.10036 1.18020 -0.07538 -0.00670 0.01945 -0.02126 172.75585 1131.80615 -394.22240 0.00091 0.00000 0.00000 0.00000 + C 1.31791 1.19171 -0.05183 -0.00181 0.00948 -0.02045 -1102.00829 -1274.33804 -2136.99374 0.00502 0.00000 0.00000 0.00000 + C 0.84436 0.07066 10.00771 -0.02112 0.00722 0.00983 787.19287 102.77183 -932.47638 0.02000 0.00000 0.00000 0.00000 + C 3.66884 0.05386 10.28206 -0.02440 -0.01141 -0.01193 318.25013 354.29502 1689.78964 0.00413 0.00000 0.00000 0.00000 + C 1.51012 1.30283 10.11124 0.02351 0.01400 0.02000 -296.33800 -691.07182 -296.20276 -0.01674 0.00000 0.00000 0.00000 + C 2.92750 1.26612 10.34826 0.00147 0.00364 -0.02618 1404.81923 -442.15790 -313.58597 0.01134 0.00000 0.00000 0.00000 + C 7.71394 2.43282 -0.25986 -0.01166 -0.04014 0.04083 69.64874 -209.94473 476.69735 -0.01670 0.00000 0.00000 0.00000 + C 2.00049 2.44572 -0.17225 0.01413 -0.00789 0.01405 21.30712 -99.00513 -319.79312 -0.01502 0.00000 0.00000 0.00000 + C -0.12340 3.65238 -0.20210 0.00001 0.01322 -0.00300 -216.02814 249.09632 631.78386 0.01889 0.00000 0.00000 0.00000 + C 1.27976 3.69631 -0.21880 0.02232 -0.04494 0.00667 137.52976 -733.99798 629.73369 0.00791 0.00000 0.00000 0.00000 + C 0.82545 2.56612 10.13945 0.01406 -0.04489 -0.02183 382.39316 34.11723 -35.28424 -0.00077 0.00000 0.00000 0.00000 + C 3.64960 2.47081 10.32232 -0.01087 0.04147 -0.00706 -113.60608 -3.64512 -658.50293 -0.01139 0.00000 0.00000 0.00000 + C 1.51639 3.77523 10.07090 0.02365 -0.01257 0.01124 -929.27476 -10.05465 1330.75642 0.01891 0.00000 0.00000 0.00000 + C 2.90883 3.73325 10.18430 0.05532 -0.00550 0.01339 156.53859 166.70546 312.01857 -0.01840 0.00000 0.00000 0.00000 + C 3.47052 -0.02720 -0.22233 -0.05260 -0.03375 0.01196 547.74391 219.25827 98.97195 0.00092 0.00000 0.00000 0.00000 + C 6.24872 -0.09154 -0.15658 0.02548 -0.00313 -0.01677 3.04989 338.17939 -68.03800 -0.01574 0.00000 0.00000 0.00000 + C 4.12897 1.16326 -0.10095 0.03352 0.03995 -0.02083 -1188.09400 -1415.23423 404.16581 0.00667 0.00000 0.00000 0.00000 + C 5.56686 1.15676 -0.22196 -0.01287 -0.02794 0.03291 408.59427 2045.50113 -30.46420 0.00235 0.00000 0.00000 0.00000 + C 5.07148 0.11546 10.16061 0.02295 -0.05730 0.03006 875.19989 -207.71561 548.99259 -0.01618 0.00000 0.00000 0.00000 + C -0.55228 0.00268 10.06818 -0.05603 0.02375 -0.01068 1012.43259 5.75756 487.45548 -0.01879 0.00000 0.00000 0.00000 + C 5.79408 1.32787 10.28380 0.02806 -0.03859 -0.02952 703.71631 -455.83576 -246.32730 0.01304 0.00000 0.00000 0.00000 + C 7.22573 1.28375 10.08367 0.01084 -0.03542 0.01488 498.47237 631.72427 -304.31938 -0.02843 0.00000 0.00000 0.00000 + C 3.44829 2.42101 -0.11314 -0.03688 -0.00107 -0.01488 33.93639 983.84511 -754.56146 -0.00490 0.00000 0.00000 0.00000 + C 6.28360 2.35043 -0.10384 0.01375 0.01992 -0.03808 -1190.25494 24.50681 -112.21904 0.00701 0.00000 0.00000 0.00000 + C 4.13507 3.64687 -0.23218 0.02587 -0.02186 0.00767 -708.39716 -88.19284 65.45805 0.00519 0.00000 0.00000 0.00000 + C 5.56523 3.54771 -0.21751 -0.00542 0.05957 0.01416 412.00927 418.08803 450.09448 0.00154 0.00000 0.00000 0.00000 + C 5.09139 2.51371 10.29122 -0.03192 0.01570 0.00339 1146.18776 -35.20392 824.92609 0.02626 0.00000 0.00000 0.00000 + C -0.55711 2.49502 10.04691 -0.02660 -0.02278 0.00908 -33.96032 409.32552 -1735.64080 0.03722 0.00000 0.00000 0.00000 + C 5.79318 3.71374 10.18606 0.00586 0.04601 -0.00981 -1408.11340 219.87796 927.73816 -0.02295 0.00000 0.00000 0.00000 + C 7.23002 3.65274 10.07514 -0.01482 0.07664 0.00507 211.81826 218.31236 -637.37914 0.00273 0.00000 0.00000 0.00000 +32 +time= 182.000 (fs) Energy= -186.52270 (Hartree) Temperature= 718.040 (Given Temp.= 917.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.69683 -0.05315 -0.15292 -0.02094 0.01689 0.00652 -1175.06675 -1457.85834 -682.14476 -0.00097 0.00000 0.00000 0.00000 + C 1.99947 -0.04608 -0.15897 0.03399 0.02112 -0.00093 -879.62389 -270.14747 805.17389 -0.00608 0.00000 0.00000 0.00000 + C -0.09898 1.19181 -0.08001 -0.01998 -0.00319 -0.02242 138.17669 1161.46113 -463.17332 -0.00050 0.00000 0.00000 0.00000 + C 1.30730 1.17990 -0.07310 0.00862 0.02301 -0.01421 -1061.57635 -1180.76787 -2127.19921 0.00788 0.00000 0.00000 0.00000 + C 0.85103 0.07193 9.99918 -0.02821 0.00324 0.01310 667.65769 127.52666 -852.36631 0.02475 0.00000 0.00000 0.00000 + C 3.67089 0.05679 10.29774 -0.01680 -0.01768 -0.01611 205.78791 292.78715 1568.28552 0.00488 0.00000 0.00000 0.00000 + C 1.50823 1.29679 10.10922 0.03599 0.02147 0.02029 -188.38861 -604.49517 -202.50088 -0.01938 0.00000 0.00000 0.00000 + C 2.94100 1.26204 10.34420 -0.01436 0.00955 -0.02509 1349.91673 -408.28066 -405.94086 0.01274 0.00000 0.00000 0.00000 + C 7.71413 2.42919 -0.25365 -0.01524 -0.03218 0.03864 19.47604 -363.19216 621.17057 -0.01722 0.00000 0.00000 0.00000 + C 2.00126 2.44445 -0.17474 0.01100 -0.01313 0.01239 77.55199 -126.60155 -249.12935 -0.01671 0.00000 0.00000 0.00000 + C -0.12547 3.65530 -0.19617 0.00063 0.00177 -0.00471 -206.61484 291.80283 592.25696 0.01951 0.00000 0.00000 0.00000 + C 1.28198 3.68747 -0.21250 0.01687 -0.03844 0.00657 221.87138 -883.96701 629.39738 0.00898 0.00000 0.00000 0.00000 + C 0.82967 2.56463 10.13822 0.00623 -0.04724 -0.02242 422.68977 -148.92971 -122.10410 -0.00159 0.00000 0.00000 0.00000 + C 3.64807 2.47245 10.31574 -0.00133 0.04000 -0.00419 -152.64784 164.28199 -658.57213 -0.01129 0.00000 0.00000 0.00000 + C 1.50845 3.77463 10.08408 0.03942 -0.01283 0.00775 -793.36717 -60.46961 1318.55587 0.01930 0.00000 0.00000 0.00000 + C 2.91257 3.73462 10.18783 0.04712 -0.00529 0.01472 373.54078 137.25503 352.63321 -0.02174 0.00000 0.00000 0.00000 + C 3.47363 -0.02646 -0.22090 -0.06646 -0.04311 0.01212 311.23966 73.26755 143.03573 0.00391 0.00000 0.00000 0.00000 + C 6.24978 -0.08843 -0.15791 0.02079 0.00017 -0.01620 106.00765 310.89439 -132.94301 -0.01517 0.00000 0.00000 0.00000 + C 4.11896 1.15134 -0.09793 0.04817 0.06519 -0.02174 -1001.01984 -1192.32108 302.37980 0.00386 0.00000 0.00000 0.00000 + C 5.57025 1.17520 -0.22092 -0.02725 -0.05318 0.03180 338.84690 1843.89984 103.94495 0.00056 0.00000 0.00000 0.00000 + C 5.08078 0.11115 10.16708 0.01227 -0.05381 0.03093 930.12880 -430.46655 646.76231 -0.01445 0.00000 0.00000 0.00000 + C -0.54486 0.00370 10.07241 -0.06018 0.02534 -0.01376 741.96043 101.58370 423.09015 -0.01948 0.00000 0.00000 0.00000 + C 5.80195 1.32195 10.28025 0.02699 -0.03106 -0.02748 786.73219 -592.15746 -355.10498 0.01169 0.00000 0.00000 0.00000 + C 7.23094 1.28836 10.08136 0.01050 -0.04041 0.01368 520.72998 461.11795 -231.00485 -0.02619 0.00000 0.00000 0.00000 + C 3.44712 2.43038 -0.12097 -0.04036 -0.01873 -0.01166 -116.72003 936.91384 -782.10392 -0.00417 0.00000 0.00000 0.00000 + C 6.27277 2.35147 -0.10646 0.02936 0.03090 -0.03532 -1083.07169 104.04864 -261.44827 0.01171 0.00000 0.00000 0.00000 + C 4.12934 3.64514 -0.23124 0.03674 -0.01566 0.00718 -573.06210 -172.77204 93.59451 0.00552 0.00000 0.00000 0.00000 + C 5.56895 3.55412 -0.21263 -0.01593 0.05849 0.01245 372.23766 640.95193 487.84347 -0.00109 0.00000 0.00000 0.00000 + C 5.10106 2.51400 10.29924 -0.04276 0.00964 0.00117 967.42311 29.84629 802.85464 0.02390 0.00000 0.00000 0.00000 + C -0.55851 2.49801 10.03067 -0.02185 -0.02055 0.01200 -140.09288 299.44999 -1623.78435 0.03733 0.00000 0.00000 0.00000 + C 5.77995 3.71770 10.19454 0.02549 0.04419 -0.01206 -1323.40454 396.46380 847.83126 -0.01894 0.00000 0.00000 0.00000 + C 7.23145 3.65792 10.06925 -0.01859 0.07542 0.00713 142.68117 518.87394 -589.28989 -0.00155 0.00000 0.00000 0.00000 +32 +time= 183.000 (fs) Energy= -186.51951 (Hartree) Temperature= 641.346 (Given Temp.= 916.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.68472 -0.06644 -0.15920 -0.00786 0.03656 0.00866 -1211.16308 -1329.05363 -627.49049 -0.00134 0.00000 0.00000 0.00000 + C 1.99241 -0.04781 -0.15129 0.03823 0.01468 -0.00516 -705.52863 -173.42701 768.01720 -0.00777 0.00000 0.00000 0.00000 + C -0.09846 1.20282 -0.08536 -0.03020 -0.02333 -0.02279 51.56146 1100.44993 -534.75735 -0.00122 0.00000 0.00000 0.00000 + C 1.29747 1.16951 -0.09407 0.01798 0.03423 -0.00836 -982.68690 -1038.65640 -2096.60964 0.00955 0.00000 0.00000 0.00000 + C 0.85629 0.07329 9.99154 -0.03345 -0.00150 0.01622 525.78270 135.37472 -764.03777 0.02759 0.00000 0.00000 0.00000 + C 3.67219 0.05888 10.31212 -0.00842 -0.02288 -0.01964 129.23348 209.06714 1438.07257 0.00485 0.00000 0.00000 0.00000 + C 1.50788 1.29186 10.10810 0.04541 0.02647 0.01987 -34.87120 -492.51167 -111.96294 -0.02038 0.00000 0.00000 0.00000 + C 2.95336 1.25851 10.33929 -0.02745 0.01548 -0.02371 1235.83476 -352.68211 -490.71688 0.01357 0.00000 0.00000 0.00000 + C 7.71370 2.42440 -0.24613 -0.01811 -0.02187 0.03565 -43.01438 -478.40371 751.88149 -0.01676 0.00000 0.00000 0.00000 + C 2.00245 2.44271 -0.17663 0.00727 -0.01776 0.01038 118.89692 -174.51036 -188.67902 -0.01716 0.00000 0.00000 0.00000 + C -0.12742 3.65817 -0.19069 0.00165 -0.00988 -0.00602 -195.50386 286.90062 548.64683 0.01869 0.00000 0.00000 0.00000 + C 1.28479 3.67744 -0.20620 0.01094 -0.02953 0.00651 280.97643 -1002.97169 629.88435 0.00950 0.00000 0.00000 0.00000 + C 0.83398 2.56129 10.13615 -0.00144 -0.04668 -0.02277 430.41489 -334.02751 -207.84410 -0.00205 0.00000 0.00000 0.00000 + C 3.64656 2.47565 10.30926 0.00778 0.03642 -0.00122 -151.70218 319.45605 -648.25790 -0.01067 0.00000 0.00000 0.00000 + C 1.50244 3.77353 10.09704 0.05164 -0.01252 0.00426 -600.86065 -109.88286 1295.26456 0.01856 0.00000 0.00000 0.00000 + C 2.91806 3.73572 10.19181 0.03752 -0.00444 0.01577 548.85729 110.14430 397.59223 -0.02343 0.00000 0.00000 0.00000 + C 3.47392 -0.02751 -0.21903 -0.07453 -0.04823 0.01232 29.28004 -104.29732 186.16056 0.00607 0.00000 0.00000 0.00000 + C 6.25164 -0.08544 -0.15984 0.01448 0.00345 -0.01513 185.81069 298.71330 -193.03426 -0.01393 0.00000 0.00000 0.00000 + C 4.11131 1.14255 -0.09591 0.05781 0.08337 -0.02247 -764.50700 -878.97587 201.80643 0.00085 0.00000 0.00000 0.00000 + C 5.57239 1.19072 -0.21864 -0.03879 -0.07390 0.03002 214.49166 1552.19753 228.35813 -0.00065 0.00000 0.00000 0.00000 + C 5.09019 0.10485 10.17453 0.00129 -0.04711 0.03129 941.25532 -630.50652 745.17357 -0.01186 0.00000 0.00000 0.00000 + C -0.54019 0.00570 10.07590 -0.06094 0.02614 -0.01652 467.55985 199.98214 349.81034 -0.01891 0.00000 0.00000 0.00000 + C 5.81058 1.31501 10.27573 0.02344 -0.02236 -0.02492 863.42749 -693.36732 -451.66922 0.00945 0.00000 0.00000 0.00000 + C 7.23636 1.29114 10.07970 0.00915 -0.04298 0.01227 541.68588 278.41560 -166.08050 -0.02234 0.00000 0.00000 0.00000 + C 3.44437 2.43860 -0.12893 -0.04078 -0.03429 -0.00852 -275.30373 822.28012 -796.93580 -0.00316 0.00000 0.00000 0.00000 + C 6.26358 2.35372 -0.11039 0.04185 0.04079 -0.03200 -919.31069 224.86764 -393.64925 0.01532 0.00000 0.00000 0.00000 + C 4.12533 3.64285 -0.23005 0.04394 -0.00860 0.00689 -400.56729 -229.01693 118.78489 0.00565 0.00000 0.00000 0.00000 + C 5.57187 3.56263 -0.20745 -0.02397 0.05434 0.01056 292.32728 851.20984 518.02037 -0.00364 0.00000 0.00000 0.00000 + C 5.10860 2.51468 10.30699 -0.04938 0.00314 -0.00144 754.20181 67.65526 774.32536 0.01991 0.00000 0.00000 0.00000 + C -0.56074 2.50005 10.01559 -0.01696 -0.01618 0.01473 -222.73933 203.84912 -1507.91706 0.03524 0.00000 0.00000 0.00000 + C 5.76829 3.72329 10.20217 0.04210 0.03894 -0.01370 -1165.35733 558.97365 763.85254 -0.01373 0.00000 0.00000 0.00000 + C 7.23206 3.66595 10.06389 -0.02028 0.07005 0.00881 61.51833 802.75394 -536.00925 -0.00581 0.00000 0.00000 0.00000 +32 +time= 184.000 (fs) Energy= -186.51764 (Hartree) Temperature= 574.645 (Given Temp.= 915.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.67276 -0.07774 -0.16488 0.00538 0.05150 0.01010 -1195.88952 -1129.15265 -567.94855 -0.00146 0.00000 0.00000 0.00000 + C 1.98718 -0.04888 -0.14412 0.03977 0.00737 -0.00892 -523.08813 -107.17221 717.25570 -0.00872 0.00000 0.00000 0.00000 + C -0.09919 1.21245 -0.09142 -0.03673 -0.04065 -0.02249 -72.86471 963.07684 -606.34079 -0.00147 0.00000 0.00000 0.00000 + C 1.28875 1.16092 -0.11456 0.02555 0.04259 -0.00307 -871.54873 -859.48253 -2048.95272 0.00993 0.00000 0.00000 0.00000 + C 0.85999 0.07453 9.98486 -0.03626 -0.00643 0.01929 369.73740 124.04607 -668.55660 0.02841 0.00000 0.00000 0.00000 + C 3.67309 0.05996 10.32515 -0.00032 -0.02643 -0.02242 90.09601 108.19078 1302.54403 0.00407 0.00000 0.00000 0.00000 + C 1.50939 1.28820 10.10783 0.05131 0.02860 0.01876 150.61021 -366.03125 -27.02602 -0.01990 0.00000 0.00000 0.00000 + C 2.96412 1.25575 10.33361 -0.03737 0.02084 -0.02211 1076.48266 -276.21562 -567.73646 0.01376 0.00000 0.00000 0.00000 + C 7.71256 2.41892 -0.23746 -0.02050 -0.01007 0.03201 -114.76235 -548.46233 867.18534 -0.01508 0.00000 0.00000 0.00000 + C 2.00389 2.44031 -0.17802 0.00300 -0.02166 0.00813 143.75004 -239.71021 -139.22972 -0.01635 0.00000 0.00000 0.00000 + C -0.12923 3.66052 -0.18566 0.00283 -0.02048 -0.00686 -181.21866 235.67969 502.90382 0.01658 0.00000 0.00000 0.00000 + C 1.28793 3.66660 -0.19989 0.00482 -0.01894 0.00646 314.41620 -1083.69860 631.80998 0.00959 0.00000 0.00000 0.00000 + C 0.83806 2.55619 10.13323 -0.00816 -0.04302 -0.02279 407.86083 -510.28387 -292.03485 -0.00214 0.00000 0.00000 0.00000 + C 3.64541 2.48019 10.30298 0.01603 0.03076 0.00174 -114.24167 454.66862 -627.95438 -0.00950 0.00000 0.00000 0.00000 + C 1.49876 3.77196 10.10966 0.05953 -0.01180 0.00080 -368.14317 -156.36997 1262.19196 0.01680 0.00000 0.00000 0.00000 + C 2.92485 3.73660 10.19627 0.02737 -0.00296 0.01654 679.61865 87.85185 446.07887 -0.02343 0.00000 0.00000 0.00000 + C 3.47118 -0.03046 -0.21675 -0.07618 -0.04760 0.01282 -274.00445 -295.78482 228.88346 0.00701 0.00000 0.00000 0.00000 + C 6.25401 -0.08243 -0.16231 0.00681 0.00666 -0.01366 237.30165 301.06279 -246.82856 -0.01173 0.00000 0.00000 0.00000 + C 4.10631 1.13748 -0.09488 0.06145 0.09243 -0.02319 -500.40810 -506.79000 102.88119 -0.00238 0.00000 0.00000 0.00000 + C 5.57288 1.20264 -0.21522 -0.04626 -0.08776 0.02786 48.91277 1192.20543 341.21621 -0.00145 0.00000 0.00000 0.00000 + C 5.09929 0.09688 10.18296 -0.00930 -0.03714 0.03112 909.90346 -796.96019 843.05997 -0.00842 0.00000 0.00000 0.00000 + C -0.53816 0.00868 10.07860 -0.05855 0.02612 -0.01888 202.31718 298.19213 269.26984 -0.01701 0.00000 0.00000 0.00000 + C 5.81983 1.30744 10.27038 0.01758 -0.01326 -0.02190 924.88122 -757.06325 -535.12491 0.00636 0.00000 0.00000 0.00000 + C 7.24193 1.29207 10.07860 0.00693 -0.04296 0.01064 557.70370 93.32476 -109.87262 -0.01715 0.00000 0.00000 0.00000 + C 3.44007 2.44511 -0.13694 -0.03772 -0.04670 -0.00559 -429.92635 651.26394 -800.47762 -0.00183 0.00000 0.00000 0.00000 + C 6.25644 2.35754 -0.11547 0.04999 0.04764 -0.02843 -713.86073 381.47514 -508.05641 0.01731 0.00000 0.00000 0.00000 + C 4.12327 3.64030 -0.22863 0.04694 -0.00161 0.00679 -206.85599 -254.98697 142.10714 0.00572 0.00000 0.00000 0.00000 + C 5.57371 3.57301 -0.20204 -0.02926 0.04732 0.00849 183.77687 1038.41334 540.68357 -0.00567 0.00000 0.00000 0.00000 + C 5.11385 2.51546 10.31437 -0.05172 -0.00281 -0.00437 524.69187 77.75032 738.40717 0.01453 0.00000 0.00000 0.00000 + C -0.56357 2.50135 10.00169 -0.01232 -0.01035 0.01730 -282.84047 130.33067 -1389.52227 0.03120 0.00000 0.00000 0.00000 + C 5.75880 3.73024 10.20896 0.05548 0.02991 -0.01468 -949.32606 695.11324 678.61105 -0.00764 0.00000 0.00000 0.00000 + C 7.23183 3.67651 10.05910 -0.02021 0.06094 0.01011 -23.08163 1055.51885 -479.42683 -0.00993 0.00000 0.00000 0.00000 +32 +time= 185.000 (fs) Energy= -186.51879 (Hartree) Temperature= 531.289 (Given Temp.= 914.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.66145 -0.08653 -0.16994 0.01869 0.06158 0.01089 -1131.25555 -879.66112 -506.58304 -0.00154 0.00000 0.00000 0.00000 + C 1.98375 -0.04962 -0.13757 0.03880 0.00003 -0.01216 -342.87871 -73.42233 655.44582 -0.00878 0.00000 0.00000 0.00000 + C -0.10138 1.22008 -0.09818 -0.03945 -0.05506 -0.02169 -219.39672 763.55269 -675.92168 -0.00150 0.00000 0.00000 0.00000 + C 1.28139 1.15436 -0.13444 0.03088 0.04779 0.00184 -736.60405 -655.79645 -1988.05491 0.00901 0.00000 0.00000 0.00000 + C 0.86208 0.07546 9.97920 -0.03640 -0.01099 0.02237 209.28048 93.47420 -566.26153 0.02721 0.00000 0.00000 0.00000 + C 3.67394 0.05993 10.33680 0.00669 -0.02782 -0.02447 85.59931 -3.00753 1164.95503 0.00257 0.00000 0.00000 0.00000 + C 1.51293 1.28583 10.10833 0.05347 0.02767 0.01693 353.57939 -236.82032 50.15252 -0.01817 0.00000 0.00000 0.00000 + C 2.97299 1.25393 10.32724 -0.04365 0.02506 -0.02022 886.26157 -181.70177 -637.16372 0.01326 0.00000 0.00000 0.00000 + C 7.71062 2.41322 -0.22780 -0.02242 0.00222 0.02782 -193.89092 -569.72583 966.19493 -0.01208 0.00000 0.00000 0.00000 + C 2.00540 2.43712 -0.17903 -0.00170 -0.02477 0.00576 150.81334 -319.10737 -101.19193 -0.01436 0.00000 0.00000 0.00000 + C -0.13087 3.66196 -0.18109 0.00387 -0.02894 -0.00721 -163.22637 144.09376 457.11037 0.01344 0.00000 0.00000 0.00000 + C 1.29116 3.65538 -0.19353 -0.00126 -0.00751 0.00632 322.73483 -1121.82957 635.51122 0.00933 0.00000 0.00000 0.00000 + C 0.84166 2.54952 10.12948 -0.01339 -0.03646 -0.02245 360.14435 -666.73343 -374.09283 -0.00189 0.00000 0.00000 0.00000 + C 3.64496 2.48583 10.29699 0.02304 0.02336 0.00457 -45.03714 563.31634 -598.38278 -0.00780 0.00000 0.00000 0.00000 + C 1.49763 3.76998 10.12186 0.06292 -0.01088 -0.00275 -113.22573 -198.69345 1220.33180 0.01420 0.00000 0.00000 0.00000 + C 2.93252 3.73732 10.20124 0.01730 -0.00100 0.01703 766.44940 72.70215 497.32660 -0.02179 0.00000 0.00000 0.00000 + C 3.46545 -0.03525 -0.21402 -0.07143 -0.04097 0.01359 -573.52291 -478.51067 272.80496 0.00671 0.00000 0.00000 0.00000 + C 6.25658 -0.07926 -0.16525 -0.00185 0.00977 -0.01178 256.46300 317.34114 -293.39573 -0.00842 0.00000 0.00000 0.00000 + C 4.10398 1.13635 -0.09483 0.05901 0.09189 -0.02397 -232.96222 -113.36123 5.08109 -0.00572 0.00000 0.00000 0.00000 + C 5.57147 1.21057 -0.21080 -0.04880 -0.09312 0.02547 -140.68502 793.18514 442.20670 -0.00209 0.00000 0.00000 0.00000 + C 5.10768 0.08768 10.19235 -0.01901 -0.02418 0.03038 839.59762 -919.27034 939.30541 -0.00420 0.00000 0.00000 0.00000 + C -0.53859 0.01262 10.08043 -0.05320 0.02520 -0.02079 -42.65201 393.58576 183.04063 -0.01376 0.00000 0.00000 0.00000 + C 5.82946 1.29961 10.26433 0.00979 -0.00451 -0.01845 963.19873 -783.83913 -604.86424 0.00257 0.00000 0.00000 0.00000 + C 7.24759 1.29123 10.07798 0.00397 -0.04018 0.00886 565.91218 -84.44456 -62.68433 -0.01097 0.00000 0.00000 0.00000 + C 3.43439 2.44949 -0.14488 -0.03103 -0.05512 -0.00297 -567.68912 438.34826 -794.49767 -0.00028 0.00000 0.00000 0.00000 + C 6.25159 2.36315 -0.12153 0.05287 0.04982 -0.02477 -485.34334 561.25527 -605.28563 0.01736 0.00000 0.00000 0.00000 + C 4.12318 3.63778 -0.22699 0.04549 0.00450 0.00692 -8.86051 -252.42153 164.66082 0.00576 0.00000 0.00000 0.00000 + C 5.57430 3.58495 -0.19648 -0.03173 0.03792 0.00633 58.41835 1193.40320 555.87064 -0.00684 0.00000 0.00000 0.00000 + C 5.11681 2.51609 10.32131 -0.05006 -0.00747 -0.00763 295.92131 63.54540 694.29977 0.00811 0.00000 0.00000 0.00000 + C -0.56680 2.50219 9.98900 -0.00806 -0.00385 0.01971 -322.72077 83.64440 -1269.51623 0.02553 0.00000 0.00000 0.00000 + C 5.75190 3.73816 10.21491 0.06558 0.01724 -0.01503 -690.09270 791.70644 594.76584 -0.00110 0.00000 0.00000 0.00000 + C 7.23079 3.68916 10.05489 -0.01887 0.04885 0.01098 -104.33008 1265.19247 -421.16791 -0.01376 0.00000 0.00000 0.00000 +32 +time= 186.000 (fs) Energy= -186.52322 (Hartree) Temperature= 515.797 (Given Temp.= 913.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.65126 -0.09254 -0.17440 0.03169 0.06704 0.01114 -1018.72994 -600.81120 -445.86075 -0.00176 0.00000 0.00000 0.00000 + C 1.98201 -0.05033 -0.13172 0.03553 -0.00662 -0.01495 -173.99288 -70.95317 584.89477 -0.00796 0.00000 0.00000 0.00000 + C -0.10511 1.22523 -0.10560 -0.03867 -0.06629 -0.02063 -372.81955 514.95636 -742.28768 -0.00152 0.00000 0.00000 0.00000 + C 1.27552 1.14996 -0.15360 0.03367 0.04974 0.00649 -587.24055 -440.23271 -1916.35011 0.00688 0.00000 0.00000 0.00000 + C 0.86262 0.07592 9.97463 -0.03386 -0.01470 0.02549 54.47166 45.74073 -456.90704 0.02411 0.00000 0.00000 0.00000 + C 3.67504 0.05877 10.34708 0.01191 -0.02668 -0.02584 110.03453 -116.07691 1027.92329 0.00046 0.00000 0.00000 0.00000 + C 1.51852 1.28467 10.10950 0.05190 0.02384 0.01444 559.69038 -116.63484 117.46164 -0.01540 0.00000 0.00000 0.00000 + C 2.97979 1.25320 10.32026 -0.04618 0.02760 -0.01803 680.08889 -73.90610 -698.80685 0.01207 0.00000 0.00000 0.00000 + C 7.70783 2.40780 -0.21731 -0.02378 0.01389 0.02328 -278.82203 -542.30892 1048.28131 -0.00787 0.00000 0.00000 0.00000 + C 2.00679 2.43302 -0.17978 -0.00679 -0.02681 0.00338 139.03831 -409.57258 -74.42124 -0.01136 0.00000 0.00000 0.00000 + C -0.13229 3.66218 -0.17696 0.00448 -0.03455 -0.00715 -142.23409 21.71249 413.10552 0.00962 0.00000 0.00000 0.00000 + C 1.29423 3.64422 -0.18712 -0.00699 0.00384 0.00604 307.21434 -1116.18396 640.77998 0.00872 0.00000 0.00000 0.00000 + C 0.84460 2.54159 10.12495 -0.01679 -0.02737 -0.02167 294.05501 -793.53777 -453.28178 -0.00135 0.00000 0.00000 0.00000 + C 3.64546 2.49223 10.29139 0.02851 0.01465 0.00719 50.12726 640.16169 -560.41208 -0.00567 0.00000 0.00000 0.00000 + C 1.49910 3.76761 10.13356 0.06192 -0.00989 -0.00641 146.37562 -236.56278 1169.86216 0.01097 0.00000 0.00000 0.00000 + C 2.94064 3.73799 10.20675 0.00790 0.00125 0.01724 812.09090 66.30038 550.62121 -0.01870 0.00000 0.00000 0.00000 + C 3.45699 -0.04155 -0.21082 -0.06098 -0.02956 0.01448 -845.60758 -629.73395 319.34377 0.00540 0.00000 0.00000 0.00000 + C 6.25899 -0.07579 -0.16856 -0.01077 0.01272 -0.00957 240.65763 346.82666 -331.76037 -0.00411 0.00000 0.00000 0.00000 + C 4.10413 1.13899 -0.09575 0.05115 0.08298 -0.02466 14.57522 264.06363 -92.53199 -0.00888 0.00000 0.00000 0.00000 + C 5.56813 1.21446 -0.20549 -0.04615 -0.08957 0.02286 -334.66561 388.77950 531.61145 -0.00277 0.00000 0.00000 0.00000 + C 5.11504 0.07781 10.20268 -0.02740 -0.00896 0.02906 735.17199 -987.99730 1032.65132 0.00061 0.00000 0.00000 0.00000 + C -0.54117 0.01745 10.08135 -0.04529 0.02322 -0.02223 -257.70465 483.39201 92.63826 -0.00929 0.00000 0.00000 0.00000 + C 5.83918 1.29184 10.25773 0.00055 0.00333 -0.01461 971.93948 -776.90702 -660.33854 -0.00167 0.00000 0.00000 0.00000 + C 7.25323 1.28878 10.07773 0.00034 -0.03460 0.00689 563.80050 -245.19555 -24.54443 -0.00420 0.00000 0.00000 0.00000 + C 3.42764 2.45149 -0.15269 -0.02098 -0.05922 -0.00065 -675.60900 199.97532 -780.86587 0.00135 0.00000 0.00000 0.00000 + C 6.24904 2.37061 -0.12839 0.05036 0.04668 -0.02102 -254.64115 745.81900 -686.44411 0.01544 0.00000 0.00000 0.00000 + C 4.12494 3.63552 -0.22511 0.03956 0.00915 0.00721 176.47003 -225.98670 187.58851 0.00569 0.00000 0.00000 0.00000 + C 5.57357 3.59804 -0.19084 -0.03151 0.02667 0.00404 -72.54162 1309.13710 563.75374 -0.00689 0.00000 0.00000 0.00000 + C 5.11763 2.51641 10.32772 -0.04494 -0.01051 -0.01102 82.72450 31.08355 640.95724 0.00110 0.00000 0.00000 0.00000 + C -0.57025 2.50284 9.97752 -0.00421 0.00254 0.02196 -345.11984 65.28612 -1148.31270 0.01863 0.00000 0.00000 0.00000 + C 5.74789 3.74652 10.22005 0.07244 0.00174 -0.01477 -401.07385 836.28950 514.50771 0.00543 0.00000 0.00000 0.00000 + C 7.22901 3.70339 10.05126 -0.01669 0.03455 0.01143 -177.72389 1423.07743 -362.85631 -0.01711 0.00000 0.00000 0.00000 +32 +time= 187.000 (fs) Energy= -186.52993 (Hartree) Temperature= 523.589 (Given Temp.= 912.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.64266 -0.09564 -0.17828 0.04368 0.06827 0.01092 -860.44026 -310.43888 -387.65028 -0.00222 0.00000 0.00000 0.00000 + C 1.98177 -0.05129 -0.12665 0.03006 -0.01196 -0.01732 -24.21277 -95.89877 507.32375 -0.00639 0.00000 0.00000 0.00000 + C -0.11031 1.22753 -0.11365 -0.03507 -0.07396 -0.01947 -519.75795 230.06089 -805.08248 -0.00171 0.00000 0.00000 0.00000 + C 1.27118 1.14771 -0.17195 0.03399 0.04847 0.01105 -433.20949 -224.94694 -1835.01711 0.00375 0.00000 0.00000 0.00000 + C 0.86177 0.07576 9.97123 -0.02878 -0.01728 0.02859 -85.05759 -15.47700 -339.89370 0.01937 0.00000 0.00000 0.00000 + C 3.67660 0.05656 10.35601 0.01512 -0.02300 -0.02661 155.44883 -221.51870 893.31197 -0.00209 0.00000 0.00000 0.00000 + C 1.52607 1.28450 10.11123 0.04670 0.01770 0.01138 755.19519 -16.16956 173.02418 -0.01185 0.00000 0.00000 0.00000 + C 2.98451 1.25360 10.31273 -0.04494 0.02821 -0.01546 472.43113 40.69181 -752.24536 0.01026 0.00000 0.00000 0.00000 + C 7.70415 2.40310 -0.20618 -0.02410 0.02380 0.01851 -367.75848 -470.21524 1113.26315 -0.00276 0.00000 0.00000 0.00000 + C 2.00786 2.42795 -0.18036 -0.01195 -0.02765 0.00110 107.41770 -507.14508 -58.46102 -0.00758 0.00000 0.00000 0.00000 + C -0.13349 3.66098 -0.17323 0.00455 -0.03694 -0.00666 -119.91674 -119.73941 372.24921 0.00552 0.00000 0.00000 0.00000 + C 1.29693 3.63354 -0.18065 -0.01215 0.01422 0.00561 269.96385 -1068.64557 647.13124 0.00777 0.00000 0.00000 0.00000 + C 0.84677 2.53276 10.11967 -0.01831 -0.01650 -0.02044 217.21278 -882.40591 -528.55548 -0.00060 0.00000 0.00000 0.00000 + C 3.64711 2.49904 10.28624 0.03217 0.00522 0.00951 164.89319 681.54474 -515.00462 -0.00323 0.00000 0.00000 0.00000 + C 1.50304 3.76491 10.14466 0.05697 -0.00886 -0.01018 394.54573 -270.10010 1110.37393 0.00737 0.00000 0.00000 0.00000 + C 2.94885 3.73868 10.21280 -0.00047 0.00352 0.01712 821.06985 69.47976 605.20245 -0.01444 0.00000 0.00000 0.00000 + C 3.44629 -0.04887 -0.20713 -0.04606 -0.01552 0.01522 -1069.95834 -732.19635 369.30923 0.00353 0.00000 0.00000 0.00000 + C 6.26088 -0.07190 -0.17217 -0.01909 0.01530 -0.00712 189.90577 388.74464 -361.21489 0.00086 0.00000 0.00000 0.00000 + C 4.10635 1.14494 -0.09766 0.03909 0.06790 -0.02501 222.63906 594.68986 -190.29838 -0.01144 0.00000 0.00000 0.00000 + C 5.56300 1.21459 -0.19939 -0.03875 -0.07815 0.01989 -513.15847 12.59719 609.63968 -0.00361 0.00000 0.00000 0.00000 + C 5.12106 0.06784 10.21389 -0.03401 0.00724 0.02720 602.49828 -996.27733 1121.62232 0.00567 0.00000 0.00000 0.00000 + C -0.54552 0.02309 10.08135 -0.03521 0.02014 -0.02316 -434.91426 564.18709 -0.53989 -0.00383 0.00000 0.00000 0.00000 + C 5.84865 1.28443 10.25072 -0.00961 0.00990 -0.01048 946.39454 -741.13168 -700.93587 -0.00605 0.00000 0.00000 0.00000 + C 7.25872 1.28499 10.07778 -0.00391 -0.02627 0.00479 549.05470 -379.19606 4.33270 0.00276 0.00000 0.00000 0.00000 + C 3.42022 2.45102 -0.16030 -0.00821 -0.05892 0.00135 -741.76813 -47.08821 -761.10545 0.00287 0.00000 0.00000 0.00000 + C 6.24862 2.37975 -0.13591 0.04304 0.03875 -0.01706 -42.11425 914.71104 -752.38909 0.01184 0.00000 0.00000 0.00000 + C 4.12827 3.63370 -0.22299 0.02959 0.01206 0.00761 332.66095 -182.26555 211.68829 0.00536 0.00000 0.00000 0.00000 + C 5.57158 3.61184 -0.18520 -0.02879 0.01438 0.00169 -198.88254 1380.39209 564.19341 -0.00578 0.00000 0.00000 0.00000 + C 5.11661 2.51628 10.33350 -0.03688 -0.01192 -0.01451 -102.76995 -12.63201 577.78865 -0.00596 0.00000 0.00000 0.00000 + C -0.57377 2.50358 9.96726 -0.00071 0.00817 0.02406 -352.40448 73.76237 -1025.90698 0.01093 0.00000 0.00000 0.00000 + C 5.74694 3.75472 10.22445 0.07600 -0.01516 -0.01404 -94.37398 819.43752 439.67594 0.01148 0.00000 0.00000 0.00000 + C 7.22660 3.71862 10.04820 -0.01402 0.01894 0.01152 -240.63387 1523.18935 -305.82951 -0.01979 0.00000 0.00000 0.00000 +32 +time= 188.000 (fs) Energy= -186.53721 (Hartree) Temperature= 544.118 (Given Temp.= 911.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.63605 -0.09588 -0.18161 0.05356 0.06580 0.01036 -660.60315 -23.96845 -333.32530 -0.00294 0.00000 0.00000 0.00000 + C 1.98276 -0.05271 -0.12241 0.02255 -0.01557 -0.01929 99.14686 -142.33500 423.97884 -0.00430 0.00000 0.00000 0.00000 + C -0.11681 1.22676 -0.12230 -0.02941 -0.07744 -0.01824 -649.94158 -77.65545 -864.42049 -0.00221 0.00000 0.00000 0.00000 + C 1.26835 1.14749 -0.18939 0.03202 0.04414 0.01540 -283.62041 -21.44815 -1744.03723 -0.00005 0.00000 0.00000 0.00000 + C 0.85977 0.07491 9.96908 -0.02163 -0.01868 0.03156 -200.44194 -85.64363 -214.61387 0.01335 0.00000 0.00000 0.00000 + C 3.67873 0.05346 10.36364 0.01623 -0.01697 -0.02694 213.28822 -309.89128 762.42695 -0.00482 0.00000 0.00000 0.00000 + C 1.53534 1.28507 10.11339 0.03815 0.00999 0.00786 926.99430 56.50229 215.21667 -0.00777 0.00000 0.00000 0.00000 + C 2.98728 1.25515 10.30477 -0.04020 0.02688 -0.01253 277.13449 154.85595 -796.52927 0.00797 0.00000 0.00000 0.00000 + C 7.69958 2.39948 -0.19457 -0.02306 0.03094 0.01362 -456.98154 -361.29711 1161.08336 0.00277 0.00000 0.00000 0.00000 + C 2.00842 2.42188 -0.18088 -0.01683 -0.02694 -0.00097 55.95563 -607.39104 -52.47537 -0.00330 0.00000 0.00000 0.00000 + C -0.13447 3.65831 -0.16988 0.00415 -0.03614 -0.00586 -98.32040 -267.59009 335.81450 0.00150 0.00000 0.00000 0.00000 + C 1.29907 3.62370 -0.17411 -0.01642 0.02284 0.00497 213.61750 -983.93053 653.91583 0.00649 0.00000 0.00000 0.00000 + C 0.84814 2.52348 10.11368 -0.01809 -0.00469 -0.01874 137.03068 -927.74147 -598.76863 0.00024 0.00000 0.00000 0.00000 + C 3.65003 2.50590 10.28161 0.03383 -0.00423 0.01144 292.14384 685.82898 -463.27040 -0.00066 0.00000 0.00000 0.00000 + C 1.50921 3.76192 10.15508 0.04875 -0.00784 -0.01403 617.31918 -299.54791 1041.13123 0.00364 0.00000 0.00000 0.00000 + C 2.95684 3.73950 10.21940 -0.00739 0.00547 0.01672 798.65794 82.11524 660.05041 -0.00938 0.00000 0.00000 0.00000 + C 3.43398 -0.05664 -0.20291 -0.02813 -0.00117 0.01554 -1231.30825 -777.27622 422.29089 0.00154 0.00000 0.00000 0.00000 + C 6.26196 -0.06749 -0.17599 -0.02577 0.01725 -0.00449 107.24627 441.50243 -381.22179 0.00595 0.00000 0.00000 0.00000 + C 4.11012 1.15351 -0.10053 0.02428 0.04915 -0.02481 376.70528 857.06677 -287.61225 -0.01299 0.00000 0.00000 0.00000 + C 5.55641 1.21152 -0.19263 -0.02766 -0.06082 0.01641 -658.55995 -306.80803 675.67175 -0.00457 0.00000 0.00000 0.00000 + C 5.12555 0.05842 10.22594 -0.03831 0.02279 0.02483 448.60330 -941.83521 1204.70624 0.01056 0.00000 0.00000 0.00000 + C -0.55120 0.02941 10.08040 -0.02347 0.01585 -0.02355 -567.81632 632.30864 -95.02469 0.00226 0.00000 0.00000 0.00000 + C 5.85748 1.27760 10.24346 -0.02003 0.01503 -0.00618 883.54396 -682.23464 -726.17934 -0.01021 0.00000 0.00000 0.00000 + C 7.26391 1.28022 10.07801 -0.00871 -0.01539 0.00261 519.37446 -477.00420 23.81388 0.00949 0.00000 0.00000 0.00000 + C 3.41265 2.44816 -0.16767 0.00605 -0.05471 0.00306 -756.73754 -286.47925 -736.51762 0.00409 0.00000 0.00000 0.00000 + C 6.24997 2.39025 -0.14395 0.03208 0.02749 -0.01276 134.67746 1050.04889 -803.19377 0.00708 0.00000 0.00000 0.00000 + C 4.13272 3.63241 -0.22062 0.01640 0.01338 0.00804 445.18969 -128.50596 237.53042 0.00464 0.00000 0.00000 0.00000 + C 5.56847 3.62589 -0.17963 -0.02395 0.00188 -0.00066 -311.44334 1404.59706 557.05965 -0.00371 0.00000 0.00000 0.00000 + C 5.11410 2.51567 10.33854 -0.02654 -0.01201 -0.01786 -250.78408 -60.99285 504.18748 -0.01260 0.00000 0.00000 0.00000 + C -0.57724 2.50463 9.95824 0.00246 0.01247 0.02589 -346.50436 105.24251 -902.00208 0.00289 0.00000 0.00000 0.00000 + C 5.74913 3.76209 10.22816 0.07605 -0.03146 -0.01294 218.29374 737.04414 371.41810 0.01662 0.00000 0.00000 0.00000 + C 7.22368 3.73425 10.04569 -0.01100 0.00284 0.01124 -291.85994 1562.46358 -251.10409 -0.02157 0.00000 0.00000 0.00000 +32 +time= 189.000 (fs) Energy= -186.54338 (Hartree) Temperature= 565.461 (Given Temp.= 910.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.63178 -0.09343 -0.18445 0.06018 0.06010 0.00954 -427.31325 245.64316 -283.72320 -0.00383 0.00000 0.00000 0.00000 + C 1.98466 -0.05474 -0.11905 0.01331 -0.01729 -0.02086 189.25914 -202.97519 335.98420 -0.00195 0.00000 0.00000 0.00000 + C -0.12437 1.22283 -0.13150 -0.02253 -0.07611 -0.01688 -756.23737 -392.72653 -920.38445 -0.00299 0.00000 0.00000 0.00000 + C 1.26688 1.14909 -0.20583 0.02803 0.03697 0.01945 -146.56000 159.54777 -1643.47249 -0.00412 0.00000 0.00000 0.00000 + C 0.85692 0.07331 9.96827 -0.01299 -0.01899 0.03421 -284.60325 -160.21652 -80.89006 0.00653 0.00000 0.00000 0.00000 + C 3.68148 0.04973 10.36999 0.01541 -0.00917 -0.02685 275.09779 -372.63271 635.87921 -0.00742 0.00000 0.00000 0.00000 + C 1.54598 1.28603 10.11581 0.02665 0.00177 0.00405 1063.08755 96.13966 242.75120 -0.00342 0.00000 0.00000 0.00000 + C 2.98835 1.25777 10.29646 -0.03231 0.02379 -0.00923 106.76772 261.45387 -830.58477 0.00541 0.00000 0.00000 0.00000 + C 7.69417 2.39721 -0.18265 -0.02033 0.03449 0.00864 -541.45174 -227.00272 1191.83440 0.00821 0.00000 0.00000 0.00000 + C 2.00828 2.41483 -0.18144 -0.02095 -0.02447 -0.00280 -14.08240 -704.52842 -55.28223 0.00113 0.00000 0.00000 0.00000 + C -0.13526 3.65421 -0.16683 0.00343 -0.03243 -0.00485 -79.22951 -409.66393 304.66859 -0.00210 0.00000 0.00000 0.00000 + C 1.30049 3.61500 -0.16751 -0.01964 0.02920 0.00410 141.85886 -869.33552 660.19584 0.00489 0.00000 0.00000 0.00000 + C 0.84874 2.51421 10.10705 -0.01627 0.00709 -0.01660 60.09480 -926.98261 -662.50385 0.00105 0.00000 0.00000 0.00000 + C 3.65428 2.51244 10.27754 0.03325 -0.01300 0.01297 424.21776 653.75217 -406.47238 0.00187 0.00000 0.00000 0.00000 + C 1.51725 3.75866 10.16469 0.03798 -0.00673 -0.01781 803.42824 -325.16437 961.39053 0.00007 0.00000 0.00000 0.00000 + C 2.96435 3.74053 10.22654 -0.01264 0.00676 0.01608 751.25731 102.69517 714.27784 -0.00397 0.00000 0.00000 0.00000 + C 3.42078 -0.06429 -0.19814 -0.00858 0.01167 0.01520 -1319.87005 -765.33168 476.78446 -0.00024 0.00000 0.00000 0.00000 + C 6.26195 -0.06246 -0.17990 -0.02993 0.01826 -0.00175 -0.45355 502.53467 -391.36134 0.01062 0.00000 0.00000 0.00000 + C 4.11480 1.16390 -0.10436 0.00829 0.02894 -0.02391 467.91259 1039.61251 -382.86384 -0.01329 0.00000 0.00000 0.00000 + C 5.54884 1.20603 -0.18535 -0.01431 -0.04014 0.01244 -757.51975 -548.98729 728.29472 -0.00552 0.00000 0.00000 0.00000 + C 5.12837 0.05014 10.23874 -0.03973 0.03570 0.02198 282.28007 -828.36374 1280.37845 0.01481 0.00000 0.00000 0.00000 + C -0.55771 0.03625 10.07851 -0.01069 0.01037 -0.02341 -651.57751 683.53072 -189.26027 0.00851 0.00000 0.00000 0.00000 + C 5.86531 1.27154 10.23610 -0.03014 0.01878 -0.00177 782.61874 -606.09865 -735.76927 -0.01384 0.00000 0.00000 0.00000 + C 7.26864 1.27492 10.07835 -0.01390 -0.00250 0.00042 472.58180 -529.71570 34.01858 0.01562 0.00000 0.00000 0.00000 + C 3.40549 2.44312 -0.17475 0.02027 -0.04717 0.00454 -715.70927 -504.08865 -708.10924 0.00492 0.00000 0.00000 0.00000 + C 6.25260 2.40165 -0.15233 0.01898 0.01481 -0.00806 262.99131 1139.84891 -838.05775 0.00180 0.00000 0.00000 0.00000 + C 4.13775 3.63170 -0.21797 0.00110 0.01339 0.00838 502.67927 -71.03677 265.34301 0.00351 0.00000 0.00000 0.00000 + C 5.56444 3.63971 -0.17421 -0.01748 -0.01010 -0.00299 -402.69971 1382.02508 542.41095 -0.00103 0.00000 0.00000 0.00000 + C 5.11056 2.51458 10.34275 -0.01455 -0.01113 -0.02102 -353.92078 -108.83191 420.30744 -0.01836 0.00000 0.00000 0.00000 + C -0.58053 2.50617 9.95047 0.00537 0.01524 0.02744 -328.99039 153.98536 -776.64323 -0.00509 0.00000 0.00000 0.00000 + C 5.75437 3.76801 10.23127 0.07223 -0.04505 -0.01150 524.66140 592.47766 310.55275 0.02054 0.00000 0.00000 0.00000 + C 7.22038 3.74965 10.04369 -0.00756 -0.01290 0.01065 -330.57580 1540.43618 -199.69381 -0.02230 0.00000 0.00000 0.00000 +32 +time= 190.000 (fs) Energy= -186.54721 (Hartree) Temperature= 577.991 (Given Temp.= 909.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.63005 -0.08855 -0.18684 0.06256 0.05155 0.00856 -172.97255 487.37282 -239.43289 -0.00474 0.00000 0.00000 0.00000 + C 1.98706 -0.05744 -0.11660 0.00284 -0.01711 -0.02204 240.35519 -270.11142 244.43541 0.00046 0.00000 0.00000 0.00000 + C -0.13272 1.21586 -0.14123 -0.01492 -0.06962 -0.01532 -834.72094 -697.37617 -972.71517 -0.00389 0.00000 0.00000 0.00000 + C 1.26659 1.15217 -0.22116 0.02237 0.02729 0.02308 -29.03637 308.06501 -1533.75490 -0.00807 0.00000 0.00000 0.00000 + C 0.85360 0.07096 9.96888 -0.00355 -0.01841 0.03636 -332.60471 -235.12575 60.77047 -0.00056 0.00000 0.00000 0.00000 + C 3.68481 0.04570 10.37514 0.01298 -0.00030 -0.02638 333.21840 -403.40250 514.29824 -0.00958 0.00000 0.00000 0.00000 + C 1.55750 1.28705 10.11836 0.01273 -0.00600 0.00010 1152.86427 101.61762 254.95594 0.00096 0.00000 0.00000 0.00000 + C 2.98807 1.26131 10.28793 -0.02189 0.01943 -0.00565 -27.55318 354.11376 -853.20522 0.00281 0.00000 0.00000 0.00000 + C 7.68802 2.39640 -0.17060 -0.01589 0.03415 0.00362 -614.86814 -81.56724 1205.48486 0.01300 0.00000 0.00000 0.00000 + C 2.00728 2.40691 -0.18209 -0.02370 -0.02008 -0.00430 -99.64060 -791.93927 -65.72895 0.00535 0.00000 0.00000 0.00000 + C -0.13590 3.64886 -0.16404 0.00260 -0.02629 -0.00369 -63.71487 -535.07990 279.26859 -0.00508 0.00000 0.00000 0.00000 + C 1.30108 3.60767 -0.16086 -0.02170 0.03295 0.00303 58.81378 -733.85719 664.97046 0.00303 0.00000 0.00000 0.00000 + C 0.84867 2.50540 10.09987 -0.01309 0.01794 -0.01408 -7.65258 -881.04599 -718.40304 0.00173 0.00000 0.00000 0.00000 + C 3.65980 2.51832 10.27408 0.03037 -0.02043 0.01407 552.69143 588.53836 -345.90208 0.00417 0.00000 0.00000 0.00000 + C 1.52669 3.75520 10.17340 0.02557 -0.00561 -0.02140 944.34894 -346.83544 870.88707 -0.00311 0.00000 0.00000 0.00000 + C 2.97121 3.74182 10.23421 -0.01598 0.00706 0.01518 685.77885 128.48134 767.13280 0.00136 0.00000 0.00000 0.00000 + C 3.40747 -0.07133 -0.19284 0.01123 0.02194 0.01428 -1330.90425 -703.54709 530.39622 -0.00160 0.00000 0.00000 0.00000 + C 6.26072 -0.05678 -0.18381 -0.03096 0.01809 0.00105 -123.05743 568.15478 -391.36989 0.01435 0.00000 0.00000 0.00000 + C 4.11973 1.17529 -0.10910 -0.00747 0.00882 -0.02234 493.32069 1139.16010 -473.78653 -0.01231 0.00000 0.00000 0.00000 + C 5.54081 1.19899 -0.17769 -0.00021 -0.01844 0.00803 -802.30594 -703.43354 765.98738 -0.00634 0.00000 0.00000 0.00000 + C 5.12951 0.04347 10.25221 -0.03777 0.04438 0.01858 114.35224 -667.02103 1347.08333 0.01801 0.00000 0.00000 0.00000 + C -0.56455 0.04338 10.07569 0.00241 0.00381 -0.02275 -683.48282 713.52152 -281.70397 0.01440 0.00000 0.00000 0.00000 + C 5.87176 1.26636 10.22880 -0.03934 0.02124 0.00263 644.87901 -518.10168 -729.56003 -0.01667 0.00000 0.00000 0.00000 + C 7.27271 1.26962 10.07871 -0.01933 0.01168 -0.00171 407.01338 -530.31864 35.14234 0.02083 0.00000 0.00000 0.00000 + C 3.39930 2.43624 -0.18152 0.03273 -0.03713 0.00579 -619.59583 -688.13721 -676.56632 0.00532 0.00000 0.00000 0.00000 + C 6.25596 2.41345 -0.16088 0.00513 0.00226 -0.00303 335.96789 1179.68433 -855.74086 -0.00341 0.00000 0.00000 0.00000 + C 4.14273 3.63155 -0.21502 -0.01480 0.01245 0.00859 498.00753 -14.90227 294.84698 0.00201 0.00000 0.00000 0.00000 + C 5.55977 3.65286 -0.16900 -0.01003 -0.02076 -0.00526 -466.96525 1315.41607 520.30504 0.00192 0.00000 0.00000 0.00000 + C 5.10649 2.51306 10.34601 -0.00150 -0.00969 -0.02380 -407.04509 -152.46713 326.53818 -0.02286 0.00000 0.00000 0.00000 + C -0.58354 2.50831 9.94397 0.00799 0.01647 0.02865 -300.98617 213.58523 -650.01621 -0.01265 0.00000 0.00000 0.00000 + C 5.76248 3.77198 10.23385 0.06405 -0.05404 -0.00974 810.98562 397.10296 257.78927 0.02303 0.00000 0.00000 0.00000 + C 7.21682 3.76424 10.04217 -0.00349 -0.02754 0.00981 -355.49050 1459.45555 -152.40651 -0.02186 0.00000 0.00000 0.00000 +32 +time= 191.000 (fs) Energy= -186.54812 (Hartree) Temperature= 576.207 (Given Temp.= 908.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.63091 -0.08164 -0.18885 0.06010 0.04031 0.00735 86.34445 691.51821 -200.70182 -0.00547 0.00000 0.00000 0.00000 + C 1.98954 -0.06080 -0.11510 -0.00812 -0.01525 -0.02292 248.36871 -336.26100 150.30553 0.00268 0.00000 0.00000 0.00000 + C -0.14155 1.20613 -0.15144 -0.00684 -0.05787 -0.01338 -883.32338 -972.52545 -1020.87839 -0.00464 0.00000 0.00000 0.00000 + C 1.26722 1.15632 -0.23532 0.01543 0.01553 0.02623 63.20499 415.36906 -1415.88235 -0.01157 0.00000 0.00000 0.00000 + C 0.85018 0.06788 9.97097 0.00593 -0.01705 0.03786 -342.14813 -307.11206 209.07145 -0.00738 0.00000 0.00000 0.00000 + C 3.68863 0.04171 10.37912 0.00926 0.00879 -0.02559 381.43996 -398.56280 398.29792 -0.01106 0.00000 0.00000 0.00000 + C 1.56938 1.28780 10.12088 -0.00292 -0.01253 -0.00380 1187.70745 75.47219 251.52035 0.00514 0.00000 0.00000 0.00000 + C 2.98690 1.26559 10.27929 -0.00969 0.01427 -0.00193 -116.93457 428.49664 -863.48955 0.00042 0.00000 0.00000 0.00000 + C 7.68131 2.39700 -0.15857 -0.01007 0.03010 -0.00136 -670.76912 59.80040 1202.13793 0.01670 0.00000 0.00000 0.00000 + C 2.00533 2.39829 -0.18292 -0.02448 -0.01375 -0.00540 -195.36780 -862.37521 -82.36991 0.00902 0.00000 0.00000 0.00000 + C -0.13642 3.64251 -0.16144 0.00185 -0.01833 -0.00246 -52.06804 -634.89023 259.92759 -0.00734 0.00000 0.00000 0.00000 + C 1.30076 3.60179 -0.15419 -0.02257 0.03408 0.00174 -31.12703 -587.57735 667.39174 0.00103 0.00000 0.00000 0.00000 + C 0.84805 2.49746 10.09222 -0.00886 0.02711 -0.01127 -61.25784 -794.15444 -765.33528 0.00213 0.00000 0.00000 0.00000 + C 3.66649 2.52328 10.27125 0.02530 -0.02597 0.01473 668.98489 495.83044 -282.95438 0.00608 0.00000 0.00000 0.00000 + C 1.53704 3.75155 10.18110 0.01228 -0.00434 -0.02462 1035.01539 -364.63223 769.92754 -0.00570 0.00000 0.00000 0.00000 + C 2.97730 3.74337 10.24239 -0.01740 0.00618 0.01401 609.86334 155.49904 817.86755 0.00616 0.00000 0.00000 0.00000 + C 3.39482 -0.07736 -0.18703 0.02997 0.02935 0.01274 -1264.74248 -602.90645 581.00291 -0.00249 0.00000 0.00000 0.00000 + C 6.25824 -0.05044 -0.18763 -0.02864 0.01662 0.00385 -248.21709 633.79710 -381.12938 0.01682 0.00000 0.00000 0.00000 + C 4.12428 1.18688 -0.11468 -0.02163 -0.01020 -0.02020 455.22911 1158.13696 -558.30798 -0.01017 0.00000 0.00000 0.00000 + C 5.53290 1.19131 -0.16982 0.01323 0.00250 0.00336 -791.04444 -768.47495 787.37189 -0.00688 0.00000 0.00000 0.00000 + C 5.12909 0.03872 10.26624 -0.03220 0.04777 0.01463 -42.33245 -474.87286 1403.00104 0.01986 0.00000 0.00000 0.00000 + C -0.57118 0.05057 10.07198 0.01499 -0.00338 -0.02162 -663.25498 718.37536 -370.80468 0.01945 0.00000 0.00000 0.00000 + C 5.87649 1.26213 10.22173 -0.04709 0.02264 0.00690 473.72918 -423.14657 -707.74215 -0.01853 0.00000 0.00000 0.00000 + C 7.27592 1.26487 10.07898 -0.02466 0.02606 -0.00376 321.56339 -474.38532 27.59229 0.02490 0.00000 0.00000 0.00000 + C 3.39454 2.42794 -0.18794 0.04188 -0.02534 0.00686 -475.94912 -830.12005 -642.58757 0.00532 0.00000 0.00000 0.00000 + C 6.25947 2.42516 -0.16944 -0.00819 -0.00892 0.00214 351.94060 1171.15633 -855.23189 -0.00807 0.00000 0.00000 0.00000 + C 4.14703 3.63192 -0.21176 -0.02983 0.01082 0.00870 429.77949 36.39436 325.66728 0.00023 0.00000 0.00000 0.00000 + C 5.55476 3.66497 -0.16410 -0.00233 -0.02958 -0.00745 -501.05869 1210.38452 490.87685 0.00481 0.00000 0.00000 0.00000 + C 5.10242 2.51116 10.34825 0.01187 -0.00797 -0.02610 -407.05626 -189.92238 223.97415 -0.02583 0.00000 0.00000 0.00000 + C -0.58617 2.51109 9.93874 0.01033 0.01623 0.02943 -263.64714 277.91463 -522.62493 -0.01947 0.00000 0.00000 0.00000 + C 5.77310 3.77368 10.23599 0.05146 -0.05740 -0.00761 1061.57716 169.36437 213.95046 0.02405 0.00000 0.00000 0.00000 + C 7.21318 3.77749 10.04107 0.00152 -0.04039 0.00869 -364.44958 1324.40974 -109.84420 -0.02021 0.00000 0.00000 0.00000 +32 +time= 192.000 (fs) Energy= -186.54612 (Hartree) Temperature= 558.783 (Given Temp.= 907.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.63424 -0.07315 -0.19053 0.05271 0.02642 0.00606 332.33012 848.94566 -168.05809 -0.00576 0.00000 0.00000 0.00000 + C 1.99166 -0.06475 -0.11455 -0.01857 -0.01198 -0.02340 212.05211 -394.94852 54.36317 0.00454 0.00000 0.00000 0.00000 + C -0.15056 1.19414 -0.16207 0.00175 -0.04112 -0.01100 -900.91506 -1198.80960 -1063.69701 -0.00487 0.00000 0.00000 0.00000 + C 1.26848 1.16107 -0.24823 0.00767 0.00234 0.02884 125.89081 474.25410 -1291.17664 -0.01438 0.00000 0.00000 0.00000 + C 0.84704 0.06415 9.97459 0.01482 -0.01507 0.03854 -313.68321 -373.54754 362.22384 -0.01342 0.00000 0.00000 0.00000 + C 3.69278 0.03814 10.38200 0.00462 0.01743 -0.02448 414.97841 -357.69559 288.39951 -0.01172 0.00000 0.00000 0.00000 + C 1.58100 1.28803 10.12321 -0.01932 -0.01731 -0.00743 1161.58286 23.04872 232.94449 0.00886 0.00000 0.00000 0.00000 + C 2.98535 1.27041 10.27068 0.00335 0.00875 0.00179 -155.34861 482.03461 -861.09379 -0.00156 0.00000 0.00000 0.00000 + C 7.67427 2.39882 -0.14675 -0.00348 0.02303 -0.00626 -704.16157 182.77256 1182.25782 0.01896 0.00000 0.00000 0.00000 + C 2.00239 2.38920 -0.18395 -0.02288 -0.00569 -0.00613 -293.63227 -908.63574 -103.56567 0.01189 0.00000 0.00000 0.00000 + C -0.13686 3.63548 -0.15897 0.00128 -0.00917 -0.00123 -43.84582 -702.65522 246.74316 -0.00890 0.00000 0.00000 0.00000 + C 1.29953 3.59738 -0.14752 -0.02231 0.03275 0.00029 -123.48684 -440.52003 666.63748 -0.00094 0.00000 0.00000 0.00000 + C 0.84708 2.49073 10.08419 -0.00388 0.03411 -0.00822 -96.93186 -673.27074 -802.50582 0.00217 0.00000 0.00000 0.00000 + C 3.67414 2.52711 10.26906 0.01833 -0.02926 0.01503 764.99570 383.17401 -219.01081 0.00751 0.00000 0.00000 0.00000 + C 1.54777 3.74777 10.18769 -0.00098 -0.00307 -0.02732 1073.18774 -378.11945 659.61719 -0.00758 0.00000 0.00000 0.00000 + C 2.98262 3.74516 10.25105 -0.01700 0.00414 0.01260 531.09549 179.02545 865.71646 0.01007 0.00000 0.00000 0.00000 + C 3.38356 -0.08211 -0.18076 0.04636 0.03407 0.01074 -1126.49069 -475.12706 626.49032 -0.00302 0.00000 0.00000 0.00000 + C 6.25461 -0.04350 -0.19123 -0.02331 0.01377 0.00656 -362.94386 694.53975 -360.74905 0.01783 0.00000 0.00000 0.00000 + C 4.12789 1.19790 -0.12103 -0.03296 -0.02761 -0.01759 360.93300 1102.40247 -634.65711 -0.00711 0.00000 0.00000 0.00000 + C 5.52563 1.18382 -0.16190 0.02471 0.02144 -0.00140 -727.22720 -749.04248 791.82362 -0.00705 0.00000 0.00000 0.00000 + C 5.12735 0.03599 10.28071 -0.02338 0.04589 0.01006 -174.15959 -272.91050 1446.45899 0.02021 0.00000 0.00000 0.00000 + C -0.57712 0.05753 10.06743 0.02620 -0.01061 -0.02005 -593.71804 695.90555 -455.21654 0.02322 0.00000 0.00000 0.00000 + C 5.87924 1.25888 10.21502 -0.05284 0.02316 0.01093 274.54672 -325.07623 -670.91200 -0.01934 0.00000 0.00000 0.00000 + C 7.27809 1.26126 10.07910 -0.02941 0.03930 -0.00562 216.39287 -361.63179 11.82746 0.02771 0.00000 0.00000 0.00000 + C 3.39156 2.41869 -0.19401 0.04662 -0.01249 0.00777 -298.14449 -924.39957 -606.70399 0.00498 0.00000 0.00000 0.00000 + C 6.26262 2.43637 -0.17780 -0.02009 -0.01826 0.00725 314.08385 1120.55026 -836.20421 -0.01183 0.00000 0.00000 0.00000 + C 4.15005 3.63272 -0.20818 -0.04253 0.00882 0.00868 302.06405 80.40280 357.56274 -0.00168 0.00000 0.00000 0.00000 + C 5.54971 3.67571 -0.15955 0.00477 -0.03620 -0.00950 -504.63885 1074.38776 454.45858 0.00733 0.00000 0.00000 0.00000 + C 5.09889 2.50895 10.34939 0.02488 -0.00618 -0.02786 -353.38906 -220.41491 114.06646 -0.02720 0.00000 0.00000 0.00000 + C -0.58835 2.51450 9.93479 0.01231 0.01478 0.02976 -218.02515 341.29988 -395.42144 -0.02526 0.00000 0.00000 0.00000 + C 5.78570 3.77299 10.23779 0.03485 -0.05512 -0.00505 1260.45742 -68.55917 180.16722 0.02373 0.00000 0.00000 0.00000 + C 7.20964 3.78891 10.04034 0.00770 -0.05088 0.00738 -353.84897 1142.62058 -72.78636 -0.01741 0.00000 0.00000 0.00000 +32 +time= 193.000 (fs) Energy= -186.54174 (Hartree) Temperature= 527.826 (Given Temp.= 906.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.63970 -0.06365 -0.19195 0.04086 0.00995 0.00474 546.48928 950.41846 -141.63967 -0.00536 0.00000 0.00000 0.00000 + C 1.99300 -0.06916 -0.11498 -0.02733 -0.00771 -0.02358 133.80647 -440.91270 -42.41808 0.00584 0.00000 0.00000 0.00000 + C -0.15942 1.18057 -0.17307 0.01103 -0.02004 -0.00810 -885.99967 -1357.83641 -1099.83758 -0.00425 0.00000 0.00000 0.00000 + C 1.27005 1.16586 -0.25985 -0.00037 -0.01156 0.03079 156.40547 479.78763 -1161.35053 -0.01641 0.00000 0.00000 0.00000 + C 0.84454 0.05982 9.97977 0.02255 -0.01255 0.03838 -250.00110 -432.43085 517.83662 -0.01823 0.00000 0.00000 0.00000 + C 3.69708 0.03531 10.38386 -0.00051 0.02493 -0.02306 430.46296 -282.91933 185.18152 -0.01149 0.00000 0.00000 0.00000 + C 1.59172 1.28755 10.12521 -0.03525 -0.02012 -0.01063 1072.09813 -48.44967 200.39322 0.01185 0.00000 0.00000 0.00000 + C 2.98395 1.27555 10.26222 0.01596 0.00323 0.00527 -140.21854 513.90646 -846.30472 -0.00302 0.00000 0.00000 0.00000 + C 7.66714 2.40158 -0.13529 0.00306 0.01395 -0.01109 -712.45945 276.01173 1146.37754 0.01960 0.00000 0.00000 0.00000 + C 1.99854 2.37996 -0.18523 -0.01890 0.00363 -0.00642 -385.32693 -924.27756 -127.87190 0.01377 0.00000 0.00000 0.00000 + C -0.13724 3.62814 -0.15657 0.00090 0.00045 -0.00009 -38.19655 -734.40855 239.59941 -0.00989 0.00000 0.00000 0.00000 + C 1.29739 3.59436 -0.14090 -0.02104 0.02933 -0.00137 -214.27203 -301.94942 662.13494 -0.00269 0.00000 0.00000 0.00000 + C 0.84596 2.48546 10.07590 0.00149 0.03866 -0.00504 -112.09052 -527.09802 -829.42928 0.00177 0.00000 0.00000 0.00000 + C 3.68248 2.52971 10.26751 0.01002 -0.03026 0.01499 833.91170 259.38681 -155.20911 0.00843 0.00000 0.00000 0.00000 + C 1.55837 3.74389 10.19311 -0.01346 -0.00178 -0.02940 1059.94686 -387.54492 541.53119 -0.00866 0.00000 0.00000 0.00000 + C 2.98718 3.74711 10.26015 -0.01510 0.00109 0.01095 456.56194 194.50140 910.19182 0.01283 0.00000 0.00000 0.00000 + C 3.37430 -0.08542 -0.17411 0.05906 0.03652 0.00845 -925.98068 -330.79962 665.35825 -0.00335 0.00000 0.00000 0.00000 + C 6.25005 -0.03604 -0.19454 -0.01572 0.00963 0.00917 -455.78636 745.26177 -330.59916 0.01742 0.00000 0.00000 0.00000 + C 4.13011 1.20769 -0.12804 -0.04043 -0.04321 -0.01462 222.13513 979.26650 -701.59711 -0.00339 0.00000 0.00000 0.00000 + C 5.51944 1.17728 -0.15411 0.03330 0.03772 -0.00598 -619.25597 -654.36596 779.32719 -0.00687 0.00000 0.00000 0.00000 + C 5.12466 0.03518 10.29546 -0.01217 0.03971 0.00504 -268.90216 -81.67105 1475.49786 0.01911 0.00000 0.00000 0.00000 + C -0.58192 0.06399 10.06209 0.03508 -0.01701 -0.01806 -480.77909 646.24248 -533.80923 0.02542 0.00000 0.00000 0.00000 + C 5.87979 1.25661 10.20882 -0.05622 0.02298 0.01458 54.64684 -226.95174 -620.13583 -0.01910 0.00000 0.00000 0.00000 + C 7.27902 1.25929 10.07899 -0.03302 0.05003 -0.00728 93.46515 -196.75372 -11.39000 0.02916 0.00000 0.00000 0.00000 + C 3.39052 2.40901 -0.19970 0.04637 0.00086 0.00850 -103.64187 -967.92998 -569.50218 0.00441 0.00000 0.00000 0.00000 + C 6.26490 2.44672 -0.18579 -0.02989 -0.02558 0.01212 228.67122 1035.74022 -799.16402 -0.01450 0.00000 0.00000 0.00000 + C 4.15129 3.63388 -0.20428 -0.05164 0.00656 0.00859 124.39295 115.98717 390.27586 -0.00362 0.00000 0.00000 0.00000 + C 5.54491 3.68487 -0.15544 0.01048 -0.04047 -0.01136 -480.68805 916.10677 411.49807 0.00928 0.00000 0.00000 0.00000 + C 5.09641 2.50651 10.34938 0.03671 -0.00441 -0.02902 -247.91232 -243.97684 -1.56435 -0.02704 0.00000 0.00000 0.00000 + C -0.59001 2.51849 9.93210 0.01389 0.01242 0.02961 -165.47150 399.20254 -269.50025 -0.02975 0.00000 0.00000 0.00000 + C 5.79963 3.77004 10.23937 0.01516 -0.04827 -0.00209 1393.11512 -294.89651 157.87105 0.02230 0.00000 0.00000 0.00000 + C 7.20645 3.79815 10.03992 0.01507 -0.05854 0.00581 -319.12641 923.35292 -41.75159 -0.01360 0.00000 0.00000 0.00000 +32 +time= 194.000 (fs) Energy= -186.53591 (Hartree) Temperature= 488.294 (Given Temp.= 905.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.64682 -0.05378 -0.19316 0.02538 -0.00888 0.00351 712.31990 986.72549 -121.37667 -0.00415 0.00000 0.00000 0.00000 + C 1.99321 -0.07387 -0.11637 -0.03335 -0.00284 -0.02342 20.43412 -470.53896 -139.45527 0.00647 0.00000 0.00000 0.00000 + C -0.16778 1.16623 -0.18435 0.02112 0.00437 -0.00481 -836.12421 -1433.77376 -1127.79720 -0.00259 0.00000 0.00000 0.00000 + C 1.27159 1.17016 -0.27013 -0.00817 -0.02518 0.03203 154.12565 429.70832 -1028.60425 -0.01756 0.00000 0.00000 0.00000 + C 0.84298 0.05500 9.98651 0.02861 -0.00953 0.03729 -155.77601 -482.08919 673.59617 -0.02149 0.00000 0.00000 0.00000 + C 3.70135 0.03352 10.38475 -0.00574 0.03074 -0.02138 426.25380 -178.71899 89.17856 -0.01043 0.00000 0.00000 0.00000 + C 1.60093 1.28623 10.12677 -0.04929 -0.02096 -0.01322 921.43293 -131.21751 155.58252 0.01387 0.00000 0.00000 0.00000 + C 2.98321 1.28080 10.25402 0.02693 -0.00203 0.00839 -73.68144 524.67430 -820.34832 -0.00394 0.00000 0.00000 0.00000 + C 7.66018 2.40491 -0.12434 0.00888 0.00407 -0.01582 -696.29777 332.16500 1094.99661 0.01859 0.00000 0.00000 0.00000 + C 1.99393 2.37091 -0.18677 -0.01284 0.01359 -0.00635 -461.36537 -904.76197 -153.70506 0.01456 0.00000 0.00000 0.00000 + C -0.13758 3.62085 -0.15419 0.00058 0.00990 0.00092 -34.29978 -728.93978 238.05665 -0.01040 0.00000 0.00000 0.00000 + C 1.29439 3.59257 -0.13437 -0.01890 0.02436 -0.00313 -299.97864 -179.48582 653.23341 -0.00405 0.00000 0.00000 0.00000 + C 0.84491 2.48181 10.06744 0.00686 0.04070 -0.00181 -105.40411 -365.05190 -846.08550 0.00094 0.00000 0.00000 0.00000 + C 3.69119 2.53104 10.26658 0.00112 -0.02905 0.01476 871.10096 133.30568 -92.58136 0.00889 0.00000 0.00000 0.00000 + C 1.56836 3.73996 10.19729 -0.02436 -0.00060 -0.03076 999.20586 -393.00489 417.63575 -0.00892 0.00000 0.00000 0.00000 + C 2.99110 3.74909 10.26966 -0.01208 -0.00262 0.00902 392.02852 198.02403 950.87547 0.01429 0.00000 0.00000 0.00000 + C 3.36752 -0.08720 -0.16714 0.06696 0.03723 0.00597 -677.80821 -178.55635 696.95206 -0.00368 0.00000 0.00000 0.00000 + C 6.24487 -0.02823 -0.19745 -0.00680 0.00436 0.01159 -518.34473 781.26039 -291.10964 0.01580 0.00000 0.00000 0.00000 + C 4.13066 1.21565 -0.13563 -0.04343 -0.05678 -0.01143 54.27748 796.20591 -758.38793 0.00067 0.00000 0.00000 0.00000 + C 5.51465 1.17232 -0.14660 0.03835 0.05090 -0.01029 -478.85176 -495.57773 750.82434 -0.00645 0.00000 0.00000 0.00000 + C 5.12148 0.03600 10.31035 0.00016 0.03066 -0.00034 -317.74899 82.50311 1489.02796 0.01673 0.00000 0.00000 0.00000 + C -0.58526 0.06972 10.05603 0.04096 -0.02170 -0.01571 -333.73633 572.88924 -605.63557 0.02587 0.00000 0.00000 0.00000 + C 5.87801 1.25530 10.20325 -0.05682 0.02224 0.01774 -177.49057 -131.07873 -556.90538 -0.01784 0.00000 0.00000 0.00000 + C 7.27859 1.25939 10.07857 -0.03492 0.05689 -0.00870 -43.16353 10.52506 -41.34339 0.02918 0.00000 0.00000 0.00000 + C 3.39140 2.39942 -0.20502 0.04119 0.01417 0.00909 88.12655 -959.61861 -531.60048 0.00376 0.00000 0.00000 0.00000 + C 6.26595 2.45597 -0.19324 -0.03703 -0.03111 0.01664 104.28253 925.08935 -745.19378 -0.01607 0.00000 0.00000 0.00000 + C 4.15040 3.63530 -0.20004 -0.05630 0.00415 0.00841 -89.21228 142.45729 423.79790 -0.00541 0.00000 0.00000 0.00000 + C 5.54056 3.69232 -0.15181 0.01419 -0.04233 -0.01304 -435.06434 744.66307 362.64688 0.01051 0.00000 0.00000 0.00000 + C 5.09545 2.50390 10.34816 0.04642 -0.00271 -0.02953 -95.26551 -260.98913 -121.22228 -0.02551 0.00000 0.00000 0.00000 + C -0.59108 2.52298 9.93064 0.01499 0.00937 0.02900 -107.35451 448.41699 -146.01270 -0.03270 0.00000 0.00000 0.00000 + C 5.81412 3.76512 10.24085 -0.00603 -0.03829 0.00116 1448.77257 -492.54041 148.50739 0.02001 0.00000 0.00000 0.00000 + C 7.20390 3.80492 10.03975 0.02344 -0.06304 0.00415 -255.39279 677.33050 -17.54688 -0.00895 0.00000 0.00000 0.00000 +32 +time= 195.000 (fs) Energy= -186.52987 (Hartree) Temperature= 447.269 (Given Temp.= 904.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.65499 -0.04429 -0.19423 0.00743 -0.02936 0.00244 816.50570 949.07772 -106.76068 -0.00221 0.00000 0.00000 0.00000 + C 1.99203 -0.07868 -0.11873 -0.03580 0.00232 -0.02291 -117.41784 -481.82143 -236.11166 0.00640 0.00000 0.00000 0.00000 + C -0.17526 1.15208 -0.19582 0.03168 0.03063 -0.00131 -748.05130 -1414.34024 -1146.59995 0.00006 0.00000 0.00000 0.00000 + C 1.27279 1.17341 -0.27908 -0.01520 -0.03749 0.03257 120.18984 325.22313 -895.26016 -0.01783 0.00000 0.00000 0.00000 + C 0.84261 0.04979 9.99478 0.03266 -0.00604 0.03527 -37.41755 -521.01295 827.08586 -0.02299 0.00000 0.00000 0.00000 + C 3.70537 0.03301 10.38476 -0.01069 0.03456 -0.01946 402.09945 -51.51230 0.75080 -0.00865 0.00000 0.00000 0.00000 + C 1.60810 1.28406 10.12778 -0.05999 -0.02003 -0.01508 716.84817 -217.73676 100.79762 0.01470 0.00000 0.00000 0.00000 + C 2.98359 1.28596 10.24617 0.03492 -0.00684 0.01100 37.67269 515.78538 -784.89605 -0.00439 0.00000 0.00000 0.00000 + C 7.65359 2.40839 -0.11405 0.01348 -0.00551 -0.02043 -658.94237 348.68083 1028.60590 0.01608 0.00000 0.00000 0.00000 + C 1.98879 2.36244 -0.18857 -0.00534 0.02341 -0.00596 -513.98025 -847.75852 -179.79827 0.01420 0.00000 0.00000 0.00000 + C -0.13790 3.61398 -0.15178 0.00011 0.01855 0.00181 -31.88664 -687.35903 241.65779 -0.01049 0.00000 0.00000 0.00000 + C 1.29061 3.59178 -0.12797 -0.01600 0.01833 -0.00501 -377.82758 -78.66318 639.69787 -0.00487 0.00000 0.00000 0.00000 + C 0.84414 2.47984 10.05891 0.01184 0.04036 0.00132 -76.95088 -196.51460 -852.74886 -0.00024 0.00000 0.00000 0.00000 + C 3.69994 2.53117 10.26627 -0.00746 -0.02594 0.01439 874.91056 13.13799 -31.50099 0.00892 0.00000 0.00000 0.00000 + C 1.57734 3.73601 10.20019 -0.03306 0.00046 -0.03131 897.58003 -395.11982 290.15012 -0.00840 0.00000 0.00000 0.00000 + C 2.99452 3.75096 10.27953 -0.00852 -0.00654 0.00686 341.73599 187.02313 987.25386 0.01440 0.00000 0.00000 0.00000 + C 3.36352 -0.08745 -0.15993 0.06928 0.03652 0.00338 -400.44719 -24.53575 720.96302 -0.00414 0.00000 0.00000 0.00000 + C 6.23941 -0.02025 -0.19988 0.00248 -0.00176 0.01373 -545.97932 798.51212 -242.92613 0.01328 0.00000 0.00000 0.00000 + C 4.12940 1.22126 -0.14368 -0.04183 -0.06801 -0.00803 -125.26485 560.81218 -804.87435 0.00474 0.00000 0.00000 0.00000 + C 5.51145 1.16947 -0.13952 0.03963 0.06078 -0.01423 -319.91521 -284.77053 707.57922 -0.00588 0.00000 0.00000 0.00000 + C 5.11831 0.03809 10.32522 0.01212 0.02023 -0.00571 -316.81438 209.11942 1486.21172 0.01334 0.00000 0.00000 0.00000 + C -0.58690 0.07455 10.04933 0.04340 -0.02404 -0.01298 -164.14194 482.65957 -669.97315 0.02455 0.00000 0.00000 0.00000 + C 5.87389 1.25491 10.19842 -0.05435 0.02096 0.02025 -412.12977 -39.06922 -483.05550 -0.01560 0.00000 0.00000 0.00000 + C 7.27672 1.26185 10.07780 -0.03469 0.05898 -0.00989 -187.46080 245.61946 -77.22559 0.02775 0.00000 0.00000 0.00000 + C 3.39399 2.39041 -0.20995 0.03177 0.02684 0.00958 258.26683 -900.16170 -493.50651 0.00317 0.00000 0.00000 0.00000 + C 6.26546 2.46393 -0.20000 -0.04122 -0.03509 0.02068 -48.85273 795.64014 -675.70835 -0.01659 0.00000 0.00000 0.00000 + C 4.14718 3.63690 -0.19546 -0.05615 0.00171 0.00816 -321.82046 159.47141 458.16195 -0.00690 0.00000 0.00000 0.00000 + C 5.53680 3.69801 -0.14873 0.01549 -0.04193 -0.01447 -376.02783 569.01332 308.41511 0.01099 0.00000 0.00000 0.00000 + C 5.09642 2.50118 10.34573 0.05308 -0.00093 -0.02937 96.64937 -271.92778 -243.15054 -0.02282 0.00000 0.00000 0.00000 + C -0.59154 2.52784 9.93037 0.01562 0.00587 0.02794 -45.29932 486.69419 -26.03584 -0.03394 0.00000 0.00000 0.00000 + C 5.82835 3.75861 10.24238 -0.02682 -0.02675 0.00449 1422.48205 -650.31609 153.15201 0.01713 0.00000 0.00000 0.00000 + C 7.20231 3.80908 10.03974 0.03213 -0.06429 0.00246 -158.31248 416.14990 -0.35029 -0.00378 0.00000 0.00000 0.00000 +32 +time= 196.000 (fs) Energy= -186.52500 (Hartree) Temperature= 413.188 (Given Temp.= 903.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.66349 -0.03598 -0.19520 -0.01133 -0.04992 0.00167 850.08421 830.72055 -97.06208 0.00024 0.00000 0.00000 0.00000 + C 1.98937 -0.08342 -0.12205 -0.03432 0.00741 -0.02202 -266.09809 -473.85541 -331.84493 0.00564 0.00000 0.00000 0.00000 + C -0.18146 1.13916 -0.20738 0.04195 0.05662 0.00219 -619.41646 -1292.32520 -1155.97463 0.00337 0.00000 0.00000 0.00000 + C 1.27337 1.17512 -0.28672 -0.02086 -0.04735 0.03240 57.63262 171.06383 -763.46177 -0.01725 0.00000 0.00000 0.00000 + C 0.84358 0.04432 10.00454 0.03449 -0.00209 0.03228 97.73987 -547.79579 975.95764 -0.02270 0.00000 0.00000 0.00000 + C 3.70896 0.03392 10.38396 -0.01482 0.03610 -0.01731 359.20364 91.43478 -79.87469 -0.00630 0.00000 0.00000 0.00000 + C 1.61281 1.28104 10.12816 -0.06616 -0.01749 -0.01614 470.82982 -301.41384 38.65703 0.01426 0.00000 0.00000 0.00000 + C 2.98541 1.29085 10.23875 0.03885 -0.01114 0.01302 182.43795 489.22339 -742.04921 -0.00446 0.00000 0.00000 0.00000 + C 7.64754 2.41166 -0.10458 0.01659 -0.01392 -0.02486 -605.38762 327.05247 947.50796 0.01233 0.00000 0.00000 0.00000 + C 1.98341 2.35490 -0.19062 0.00265 0.03214 -0.00531 -537.87600 -753.71529 -205.12189 0.01276 0.00000 0.00000 0.00000 + C -0.13822 3.60785 -0.14928 -0.00084 0.02589 0.00253 -31.54352 -612.87429 249.95843 -0.01010 0.00000 0.00000 0.00000 + C 1.28615 3.59175 -0.12176 -0.01242 0.01179 -0.00696 -445.36828 -3.00301 621.11463 -0.00505 0.00000 0.00000 0.00000 + C 0.84386 2.47954 10.05041 0.01609 0.03783 0.00427 -28.19583 -30.03610 -850.21366 -0.00165 0.00000 0.00000 0.00000 + C 3.70841 2.53023 10.26655 -0.01486 -0.02132 0.01398 847.01323 -94.24985 27.98115 0.00858 0.00000 0.00000 0.00000 + C 1.58498 3.73207 10.20180 -0.03901 0.00132 -0.03102 763.73683 -394.54842 161.43552 -0.00722 0.00000 0.00000 0.00000 + C 2.99760 3.75256 10.28972 -0.00495 -0.01024 0.00443 307.61801 160.57003 1019.00820 0.01325 0.00000 0.00000 0.00000 + C 3.36237 -0.08618 -0.15255 0.06572 0.03465 0.00075 -114.89092 126.63548 737.43002 -0.00472 0.00000 0.00000 0.00000 + C 6.23403 -0.01231 -0.20175 0.01122 -0.00834 0.01557 -537.59575 793.97237 -186.92543 0.01021 0.00000 0.00000 0.00000 + C 4.12642 1.22407 -0.15209 -0.03604 -0.07625 -0.00448 -298.92094 281.06988 -840.89346 0.00849 0.00000 0.00000 0.00000 + C 5.50988 1.16913 -0.13301 0.03740 0.06706 -0.01776 -156.87073 -34.00331 651.05287 -0.00533 0.00000 0.00000 0.00000 + C 5.11564 0.04103 10.33989 0.02239 0.00969 -0.01089 -267.72127 293.60947 1467.64276 0.00926 0.00000 0.00000 0.00000 + C -0.58675 0.07839 10.04207 0.04234 -0.02374 -0.00985 15.06167 384.75160 -726.04486 0.02159 0.00000 0.00000 0.00000 + C 5.86750 1.25538 10.19441 -0.04858 0.01912 0.02201 -638.65294 47.59246 -400.87655 -0.01248 0.00000 0.00000 0.00000 + C 7.27340 1.26676 10.07662 -0.03216 0.05597 -0.01087 -331.78395 490.75441 -118.47512 0.02491 0.00000 0.00000 0.00000 + C 3.39789 2.38249 -0.21451 0.01925 0.03812 0.00994 390.74426 -792.06537 -455.55687 0.00272 0.00000 0.00000 0.00000 + C 6.26326 2.47046 -0.20592 -0.04231 -0.03769 0.02425 -219.73372 653.05943 -592.40521 -0.01613 0.00000 0.00000 0.00000 + C 4.14162 3.63857 -0.19053 -0.05122 -0.00076 0.00780 -555.45734 167.12633 493.51398 -0.00794 0.00000 0.00000 0.00000 + C 5.53366 3.70198 -0.14623 0.01438 -0.03952 -0.01561 -313.15731 397.30228 249.51539 0.01076 0.00000 0.00000 0.00000 + C 5.09959 2.49842 10.34208 0.05580 0.00106 -0.02854 316.83002 -276.71968 -365.64759 -0.01914 0.00000 0.00000 0.00000 + C -0.59134 2.53297 9.93127 0.01576 0.00213 0.02638 19.22826 512.66500 89.58368 -0.03335 0.00000 0.00000 0.00000 + C 5.84151 3.75098 10.24411 -0.04515 -0.01491 0.00755 1316.28686 -763.33413 172.23835 0.01386 0.00000 0.00000 0.00000 + C 7.20205 3.81060 10.03984 0.04015 -0.06224 0.00090 -25.77658 151.33594 9.83035 0.00160 0.00000 0.00000 0.00000 +32 +time= 197.000 (fs) Energy= -186.52252 (Hartree) Temperature= 394.653 (Given Temp.= 902.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.67159 -0.02968 -0.19611 -0.02901 -0.06808 0.00124 809.95958 630.22902 -90.96399 0.00280 0.00000 0.00000 0.00000 + C 1.98526 -0.08789 -0.12631 -0.02927 0.01217 -0.02069 -410.73236 -446.93202 -425.99352 0.00433 0.00000 0.00000 0.00000 + C -0.18596 1.12848 -0.21894 0.05052 0.07945 0.00556 -450.28612 -1067.78060 -1156.31547 0.00681 0.00000 0.00000 0.00000 + C 1.27308 1.17488 -0.29307 -0.02465 -0.05366 0.03170 -28.48774 -24.11619 -635.19234 -0.01587 0.00000 0.00000 0.00000 + C 0.84600 0.03871 10.01572 0.03396 0.00225 0.02837 241.70335 -560.92901 1117.85832 -0.02073 0.00000 0.00000 0.00000 + C 3.71196 0.03634 10.38243 -0.01773 0.03524 -0.01495 300.61488 242.04130 -152.40935 -0.00353 0.00000 0.00000 0.00000 + C 1.61481 1.27728 10.12788 -0.06702 -0.01362 -0.01638 199.99234 -376.48121 -28.07377 0.01254 0.00000 0.00000 0.00000 + C 2.98887 1.29532 10.23181 0.03816 -0.01486 0.01444 345.21130 446.96429 -694.06824 -0.00427 0.00000 0.00000 0.00000 + C 7.64212 2.41438 -0.09606 0.01833 -0.02059 -0.02904 -541.43443 271.91229 851.98122 0.00773 0.00000 0.00000 0.00000 + C 1.97810 2.34864 -0.19291 0.01022 0.03894 -0.00450 -531.23619 -626.40259 -228.86567 0.01037 0.00000 0.00000 0.00000 + C -0.13857 3.60275 -0.14665 -0.00255 0.03144 0.00310 -35.28236 -510.35168 262.46527 -0.00912 0.00000 0.00000 0.00000 + C 1.28115 3.59221 -0.11579 -0.00818 0.00524 -0.00895 -500.53033 45.92468 597.21989 -0.00457 0.00000 0.00000 0.00000 + C 0.84424 2.48081 10.04201 0.01923 0.03333 0.00695 38.35032 126.75596 -839.45198 -0.00317 0.00000 0.00000 0.00000 + C 3.71633 2.52839 10.26741 -0.02033 -0.01559 0.01355 792.20522 -183.51348 86.20286 0.00792 0.00000 0.00000 0.00000 + C 1.59106 3.72814 10.20214 -0.04182 0.00201 -0.02983 608.00530 -392.28083 33.95068 -0.00550 0.00000 0.00000 0.00000 + C 3.00049 3.75376 10.30018 -0.00183 -0.01330 0.00176 289.58703 119.38239 1045.65043 0.01097 0.00000 0.00000 0.00000 + C 3.36394 -0.08347 -0.14509 0.05671 0.03165 -0.00198 156.98100 271.50240 746.47927 -0.00533 0.00000 0.00000 0.00000 + C 6.22908 -0.00465 -0.20299 0.01885 -0.01490 0.01706 -495.37463 765.78987 -123.83474 0.00696 0.00000 0.00000 0.00000 + C 4.12191 1.22374 -0.16075 -0.02702 -0.08059 -0.00082 -450.95599 -33.17941 -866.36436 0.01158 0.00000 0.00000 0.00000 + C 5.50985 1.17157 -0.12719 0.03223 0.06940 -0.02095 -2.90035 244.11558 582.55861 -0.00486 0.00000 0.00000 0.00000 + C 5.11387 0.04439 10.35424 0.02988 -0.00022 -0.01568 -176.94929 336.22350 1434.30986 0.00476 0.00000 0.00000 0.00000 + C -0.58484 0.08129 10.03435 0.03816 -0.02113 -0.00637 190.94649 289.31066 -772.85642 0.01721 0.00000 0.00000 0.00000 + C 5.85905 1.25666 10.19128 -0.03949 0.01668 0.02292 -845.51527 127.36835 -312.81379 -0.00858 0.00000 0.00000 0.00000 + C 7.26872 1.27403 10.07497 -0.02748 0.04815 -0.01158 -467.98037 727.10187 -164.62132 0.02079 0.00000 0.00000 0.00000 + C 3.40263 2.37609 -0.21869 0.00501 0.04707 0.01029 473.81995 -640.25424 -418.02061 0.00240 0.00000 0.00000 0.00000 + C 6.25929 2.47548 -0.21089 -0.04042 -0.03906 0.02728 -397.17725 501.91167 -496.57081 -0.01478 0.00000 0.00000 0.00000 + C 4.13390 3.64022 -0.18523 -0.04210 -0.00315 0.00727 -772.61202 165.33207 529.87483 -0.00840 0.00000 0.00000 0.00000 + C 5.53110 3.70435 -0.14436 0.01108 -0.03535 -0.01636 -256.02436 236.45377 186.69591 0.00994 0.00000 0.00000 0.00000 + C 5.10510 2.49567 10.33721 0.05389 0.00351 -0.02700 551.06378 -274.54480 -487.14160 -0.01463 0.00000 0.00000 0.00000 + C -0.59049 2.53823 9.93327 0.01551 -0.00183 0.02444 84.81027 525.67006 199.76311 -0.03092 0.00000 0.00000 0.00000 + C 5.85291 3.74266 10.24615 -0.05913 -0.00350 0.01002 1139.53903 -831.43026 204.93019 0.01030 0.00000 0.00000 0.00000 + C 7.20346 3.80954 10.03998 0.04621 -0.05707 -0.00033 140.68923 -105.79340 13.61750 0.00683 0.00000 0.00000 0.00000 +32 +time= 198.000 (fs) Energy= -186.52321 (Hartree) Temperature= 398.664 (Given Temp.= 901.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.67859 -0.02613 -0.19698 -0.04345 -0.08073 0.00109 699.77790 355.09977 -87.04598 0.00498 0.00000 0.00000 0.00000 + C 1.97989 -0.09191 -0.13149 -0.02137 0.01627 -0.01878 -537.86834 -402.10945 -517.69269 0.00261 0.00000 0.00000 0.00000 + C -0.18842 1.12097 -0.23042 0.05551 0.09581 0.00870 -245.91111 -751.04464 -1148.28512 0.00975 0.00000 0.00000 0.00000 + C 1.27177 1.17241 -0.29819 -0.02614 -0.05553 0.03047 -131.43588 -247.73420 -511.61826 -0.01374 0.00000 0.00000 0.00000 + C 0.84986 0.03312 10.02822 0.03101 0.00684 0.02352 386.18038 -558.85743 1250.37365 -0.01732 0.00000 0.00000 0.00000 + C 3.71427 0.04026 10.38027 -0.01901 0.03196 -0.01239 230.76789 391.83951 -216.67598 -0.00049 0.00000 0.00000 0.00000 + C 1.61405 1.27290 10.12691 -0.06248 -0.00855 -0.01583 -76.30995 -438.04706 -96.68997 0.00970 0.00000 0.00000 0.00000 + C 2.99395 1.29923 10.22538 0.03283 -0.01795 0.01532 508.50280 390.94298 -643.06100 -0.00386 0.00000 0.00000 0.00000 + C 7.63740 2.41628 -0.08864 0.01896 -0.02519 -0.03283 -472.20146 189.74879 742.14719 0.00270 0.00000 0.00000 0.00000 + C 1.97314 2.34391 -0.19541 0.01652 0.04306 -0.00362 -495.58285 -472.51364 -250.62980 0.00724 0.00000 0.00000 0.00000 + C -0.13903 3.59888 -0.14386 -0.00523 0.03494 0.00347 -46.33059 -386.14715 278.71011 -0.00737 0.00000 0.00000 0.00000 + C 1.27574 3.59290 -0.11011 -0.00336 -0.00088 -0.01094 -541.06108 68.31640 567.67184 -0.00348 0.00000 0.00000 0.00000 + C 0.84543 2.48348 10.03380 0.02110 0.02710 0.00927 118.87034 267.08927 -821.51198 -0.00468 0.00000 0.00000 0.00000 + C 3.72351 2.52589 10.26885 -0.02343 -0.00918 0.01315 717.92052 -250.78877 143.65543 0.00699 0.00000 0.00000 0.00000 + C 1.59548 3.72425 10.20124 -0.04133 0.00257 -0.02775 441.88776 -389.02591 -89.83399 -0.00338 0.00000 0.00000 0.00000 + C 3.00335 3.75441 10.31084 0.00041 -0.01546 -0.00115 285.72845 65.58405 1066.50295 0.00773 0.00000 0.00000 0.00000 + C 3.36789 -0.07940 -0.13761 0.04314 0.02737 -0.00479 395.03376 406.75463 747.87220 -0.00576 0.00000 0.00000 0.00000 + C 6.22485 0.00249 -0.20353 0.02489 -0.02105 0.01816 -423.36986 713.73202 -54.52314 0.00383 0.00000 0.00000 0.00000 + C 4.11621 1.22005 -0.16956 -0.01596 -0.07975 0.00281 -569.23489 -368.95836 -881.11234 0.01377 0.00000 0.00000 0.00000 + C 5.51116 1.17693 -0.12216 0.02493 0.06737 -0.02377 131.18857 536.09931 502.89923 -0.00447 0.00000 0.00000 0.00000 + C 5.11332 0.04779 10.36811 0.03396 -0.00903 -0.02000 -54.89015 339.66372 1387.61966 0.00003 0.00000 0.00000 0.00000 + C -0.58132 0.08334 10.02625 0.03156 -0.01685 -0.00260 352.25672 205.12857 -809.48817 0.01173 0.00000 0.00000 0.00000 + C 5.84884 1.25864 10.18906 -0.02721 0.01346 0.02293 -1020.81144 198.42780 -221.58502 -0.00401 0.00000 0.00000 0.00000 + C 7.26284 1.28340 10.07282 -0.02101 0.03636 -0.01205 -588.39629 936.92792 -215.03187 0.01561 0.00000 0.00000 0.00000 + C 3.40764 2.37156 -0.22250 -0.00942 0.05264 0.01062 500.84574 -452.71476 -380.69406 0.00208 0.00000 0.00000 0.00000 + C 6.25358 2.47894 -0.21478 -0.03573 -0.03922 0.02971 -570.53386 345.89036 -389.56068 -0.01259 0.00000 0.00000 0.00000 + C 4.12432 3.64177 -0.17956 -0.02971 -0.00538 0.00660 -957.86089 154.37285 566.95369 -0.00820 0.00000 0.00000 0.00000 + C 5.52897 3.70527 -0.14315 0.00614 -0.02975 -0.01669 -213.22995 92.41028 120.96078 0.00866 0.00000 0.00000 0.00000 + C 5.11292 2.49304 10.33115 0.04697 0.00654 -0.02464 782.51401 -263.51375 -605.89126 -0.00938 0.00000 0.00000 0.00000 + C -0.58899 2.54348 9.93631 0.01503 -0.00599 0.02209 150.46126 524.88060 304.00463 -0.02672 0.00000 0.00000 0.00000 + C 5.86199 3.73410 10.24865 -0.06723 0.00718 0.01156 908.28009 -856.78514 249.21670 0.00645 0.00000 0.00000 0.00000 + C 7.20681 3.80609 10.04010 0.04905 -0.04906 -0.00104 334.81238 -344.66861 12.34325 0.01159 0.00000 0.00000 0.00000 +32 +time= 199.000 (fs) Energy= -186.52689 (Hartree) Temperature= 428.214 (Given Temp.= 900.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.68390 -0.02588 -0.19782 -0.05292 -0.08493 0.00104 531.02953 24.70233 -84.14801 0.00631 0.00000 0.00000 0.00000 + C 1.97352 -0.09533 -0.13754 -0.01177 0.01938 -0.01629 -636.59199 -341.41804 -605.33291 0.00066 0.00000 0.00000 0.00000 + C -0.18861 1.11733 -0.24175 0.05517 0.10282 0.01180 -18.74173 -364.76585 -1132.55348 0.01155 0.00000 0.00000 0.00000 + C 1.26934 1.16757 -0.30212 -0.02512 -0.05241 0.02890 -242.82312 -483.78145 -393.72243 -0.01083 0.00000 0.00000 0.00000 + C 0.85509 0.02771 10.04193 0.02571 0.01145 0.01784 522.42974 -540.27548 1370.71048 -0.01282 0.00000 0.00000 0.00000 + C 3.71583 0.04558 10.37754 -0.01840 0.02632 -0.00956 155.59240 532.14783 -272.30867 0.00264 0.00000 0.00000 0.00000 + C 1.61066 1.26808 10.12527 -0.05301 -0.00249 -0.01461 -338.28762 -481.52149 -164.51476 0.00602 0.00000 0.00000 0.00000 + C 3.00050 1.30246 10.21947 0.02350 -0.02032 0.01567 654.53287 323.03948 -590.73107 -0.00326 0.00000 0.00000 0.00000 + C 7.63339 2.41716 -0.08245 0.01886 -0.02766 -0.03621 -401.53837 88.05813 618.36620 -0.00237 0.00000 0.00000 0.00000 + C 1.96878 2.34090 -0.19812 0.02097 0.04407 -0.00273 -435.50281 -301.30381 -270.26794 0.00362 0.00000 0.00000 0.00000 + C -0.13972 3.59641 -0.14088 -0.00880 0.03616 0.00373 -68.94339 -247.29087 298.09457 -0.00475 0.00000 0.00000 0.00000 + C 1.27009 3.59355 -0.10479 0.00191 -0.00618 -0.01292 -564.74271 65.87429 532.08531 -0.00193 0.00000 0.00000 0.00000 + C 0.84752 2.48733 10.02582 0.02147 0.01946 0.01123 209.00709 384.92274 -797.58487 -0.00610 0.00000 0.00000 0.00000 + C 3.72984 2.52295 10.27086 -0.02409 -0.00242 0.01269 632.99799 -293.57028 200.99197 0.00579 0.00000 0.00000 0.00000 + C 1.59825 3.72040 10.19917 -0.03758 0.00313 -0.02480 277.37376 -385.22875 -207.28484 -0.00100 0.00000 0.00000 0.00000 + C 3.00627 3.75443 10.32165 0.00158 -0.01652 -0.00428 292.53214 2.27491 1080.67534 0.00374 0.00000 0.00000 0.00000 + C 3.37371 -0.07412 -0.13020 0.02635 0.02158 -0.00770 582.06889 528.20901 741.16550 -0.00579 0.00000 0.00000 0.00000 + C 6.22157 0.00887 -0.20333 0.02908 -0.02629 0.01888 -327.09963 638.67172 20.18471 0.00102 0.00000 0.00000 0.00000 + C 4.10975 1.21297 -0.17841 -0.00409 -0.07259 0.00627 -645.96773 -708.22426 -885.20192 0.01491 0.00000 0.00000 0.00000 + C 5.51354 1.18520 -0.11803 0.01625 0.06052 -0.02622 237.53009 826.70548 412.64557 -0.00410 0.00000 0.00000 0.00000 + C 5.11418 0.05087 10.38140 0.03441 -0.01651 -0.02381 85.80945 308.07227 1328.89237 -0.00481 0.00000 0.00000 0.00000 + C -0.57642 0.08472 10.01790 0.02338 -0.01182 0.00140 490.19776 138.51218 -834.87848 0.00550 0.00000 0.00000 0.00000 + C 5.83732 1.26122 10.18777 -0.01209 0.00927 0.02199 -1152.53150 258.11563 -129.95077 0.00107 0.00000 0.00000 0.00000 + C 7.25597 1.29445 10.07013 -0.01332 0.02185 -0.01220 -686.54621 1105.34214 -269.22670 0.00966 0.00000 0.00000 0.00000 + C 3.41234 2.36915 -0.22593 -0.02275 0.05393 0.01094 470.51869 -241.21840 -343.26154 0.00158 0.00000 0.00000 0.00000 + C 6.24628 2.48082 -0.21751 -0.02858 -0.03801 0.03155 -729.73243 188.46492 -272.65777 -0.00962 0.00000 0.00000 0.00000 + C 4.11333 3.64311 -0.17351 -0.01516 -0.00741 0.00571 -1098.87275 134.69465 604.50542 -0.00734 0.00000 0.00000 0.00000 + C 5.52706 3.70497 -0.14262 0.00025 -0.02306 -0.01647 -191.40220 -30.01800 53.43802 0.00706 0.00000 0.00000 0.00000 + C 5.12285 2.49063 10.32395 0.03513 0.01028 -0.02150 992.41545 -240.90910 -719.55522 -0.00348 0.00000 0.00000 0.00000 + C -0.58683 2.54857 9.94032 0.01450 -0.01029 0.01935 215.84038 509.27858 401.49135 -0.02095 0.00000 0.00000 0.00000 + C 5.86843 3.72568 10.25166 -0.06867 0.01713 0.01198 644.04925 -842.10643 301.79101 0.00239 0.00000 0.00000 0.00000 + C 7.21226 3.80054 10.04018 0.04779 -0.03854 -0.00106 545.39870 -555.45409 8.14354 0.01561 0.00000 0.00000 0.00000 +32 +time= 200.000 (fs) Energy= -186.53220 (Hartree) Temperature= 479.541 (Given Temp.= 899.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.68711 -0.02918 -0.19864 -0.05656 -0.07914 0.00089 321.68714 -329.82599 -81.76494 0.00652 0.00000 0.00000 0.00000 + C 1.96652 -0.09801 -0.14441 -0.00159 0.02114 -0.01321 -700.05830 -268.02926 -687.08184 -0.00137 0.00000 0.00000 0.00000 + C -0.18649 1.11789 -0.25283 0.04868 0.09899 0.01498 211.49938 56.93449 -1108.71316 0.01187 0.00000 0.00000 0.00000 + C 1.26581 1.16043 -0.30494 -0.02149 -0.04425 0.02701 -353.27077 -713.74537 -281.80705 -0.00712 0.00000 0.00000 0.00000 + C 0.86150 0.02267 10.05669 0.01835 0.01586 0.01143 641.64667 -504.49149 1475.94440 -0.00766 0.00000 0.00000 0.00000 + C 3.71665 0.05212 10.37436 -0.01590 0.01841 -0.00650 82.14058 654.13877 -318.47867 0.00568 0.00000 0.00000 0.00000 + C 1.60499 1.26306 10.12298 -0.03968 0.00431 -0.01283 -567.50490 -502.73307 -229.35092 0.00188 0.00000 0.00000 0.00000 + C 3.00817 1.30491 10.21408 0.01127 -0.02172 0.01564 767.48632 245.33983 -538.54899 -0.00247 0.00000 0.00000 0.00000 + C 7.63007 2.41690 -0.07765 0.01835 -0.02806 -0.03901 -331.68025 -25.59206 480.75207 -0.00717 0.00000 0.00000 0.00000 + C 1.96521 2.33966 -0.20099 0.02335 0.04191 -0.00190 -357.58321 -123.79574 -287.81090 -0.00020 0.00000 0.00000 0.00000 + C -0.14080 3.59539 -0.13768 -0.01298 0.03500 0.00384 -107.26084 -101.65334 320.30337 -0.00126 0.00000 0.00000 0.00000 + C 1.26440 3.59397 -0.09989 0.00737 -0.01025 -0.01482 -569.42425 41.54151 489.91227 -0.00014 0.00000 0.00000 0.00000 + C 0.85055 2.49208 10.01814 0.02028 0.01061 0.01282 303.47635 474.92165 -768.59247 -0.00736 0.00000 0.00000 0.00000 + C 3.73531 2.51985 10.27344 -0.02258 0.00429 0.01212 546.47004 -310.26045 258.47330 0.00435 0.00000 0.00000 0.00000 + C 1.59951 3.71659 10.19601 -0.03085 0.00383 -0.02101 126.46636 -380.77849 -315.69330 0.00148 0.00000 0.00000 0.00000 + C 3.00933 3.75377 10.33252 0.00161 -0.01640 -0.00765 305.72293 -66.74142 1086.92469 -0.00078 0.00000 0.00000 0.00000 + C 3.38076 -0.06782 -0.12294 0.00769 0.01384 -0.01061 705.30497 630.29450 725.49939 -0.00518 0.00000 0.00000 0.00000 + C 6.21945 0.01431 -0.20234 0.03123 -0.03022 0.01919 -212.85178 543.11032 99.49822 -0.00143 0.00000 0.00000 0.00000 + C 4.10298 1.20269 -0.18720 0.00772 -0.05830 0.00948 -677.54424 -1027.57200 -878.90297 0.01502 0.00000 0.00000 0.00000 + C 5.51665 1.19618 -0.11491 0.00690 0.04858 -0.02823 310.78467 1098.30504 312.20625 -0.00366 0.00000 0.00000 0.00000 + C 5.11649 0.05333 10.39399 0.03145 -0.02253 -0.02714 231.59099 245.95371 1259.06993 -0.00962 0.00000 0.00000 0.00000 + C -0.57043 0.08564 10.00942 0.01448 -0.00688 0.00555 598.92903 92.22985 -847.82406 -0.00110 0.00000 0.00000 0.00000 + C 5.82503 1.26425 10.18736 0.00520 0.00399 0.02019 -1228.90891 302.66858 -41.00190 0.00643 0.00000 0.00000 0.00000 + C 7.24839 1.30667 10.06686 -0.00500 0.00586 -0.01196 -757.62833 1221.48434 -326.33411 0.00323 0.00000 0.00000 0.00000 + C 3.41620 2.36894 -0.22898 -0.03396 0.05049 0.01121 385.95963 -21.13602 -305.31425 0.00075 0.00000 0.00000 0.00000 + C 6.23763 2.48116 -0.21898 -0.01942 -0.03516 0.03265 -865.58629 33.77385 -146.95598 -0.00592 0.00000 0.00000 0.00000 + C 4.10146 3.64418 -0.16710 0.00030 -0.00895 0.00464 -1186.90555 106.74698 641.86788 -0.00594 0.00000 0.00000 0.00000 + C 5.52511 3.70370 -0.14276 -0.00593 -0.01569 -0.01571 -194.65642 -127.07885 -14.31896 0.00522 0.00000 0.00000 0.00000 + C 5.13446 2.48859 10.31569 0.01895 0.01464 -0.01754 1161.55362 -203.31917 -825.64875 0.00294 0.00000 0.00000 0.00000 + C -0.58402 2.55335 9.94524 0.01408 -0.01483 0.01627 281.31369 477.70286 491.30020 -0.01391 0.00000 0.00000 0.00000 + C 5.87214 3.71778 10.25525 -0.06349 0.02639 0.01118 371.39833 -789.34620 358.57504 -0.00177 0.00000 0.00000 0.00000 + C 7.21984 3.79325 10.04022 0.04210 -0.02579 -0.00034 757.43333 -729.04733 3.81622 0.01869 0.00000 0.00000 0.00000 +32 +time= 201.000 (fs) Energy= -186.53666 (Hartree) Temperature= 540.764 (Given Temp.= 898.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.68805 -0.03588 -0.19944 -0.05476 -0.06399 0.00049 93.29239 -670.11904 -80.28896 0.00572 0.00000 0.00000 0.00000 + C 1.95927 -0.09987 -0.15202 0.00813 0.02123 -0.00961 -725.29717 -186.57161 -760.75924 -0.00342 0.00000 0.00000 0.00000 + C -0.18228 1.12263 -0.26359 0.03638 0.08513 0.01832 421.06322 473.16096 -1075.45401 0.01071 0.00000 0.00000 0.00000 + C 1.26128 1.15125 -0.30670 -0.01553 -0.03154 0.02480 -452.68326 -918.05343 -176.22014 -0.00269 0.00000 0.00000 0.00000 + C 0.86886 0.01816 10.07232 0.00931 0.01980 0.00453 735.57933 -451.44637 1562.93137 -0.00230 0.00000 0.00000 0.00000 + C 3.71683 0.05961 10.37082 -0.01170 0.00850 -0.00320 17.70357 748.62952 -354.24325 0.00845 0.00000 0.00000 0.00000 + C 1.59750 1.25808 10.12008 -0.02374 0.01154 -0.01064 -748.79991 -498.02976 -289.28565 -0.00232 0.00000 0.00000 0.00000 + C 3.01652 1.30652 10.20921 -0.00250 -0.02194 0.01526 835.09721 160.86733 -487.39944 -0.00154 0.00000 0.00000 0.00000 + C 7.62743 2.41547 -0.07435 0.01764 -0.02648 -0.04116 -263.59773 -143.81300 329.98906 -0.01154 0.00000 0.00000 0.00000 + C 1.96252 2.34014 -0.20403 0.02367 0.03698 -0.00107 -269.24624 48.48607 -303.49454 -0.00393 0.00000 0.00000 0.00000 + C -0.14244 3.59582 -0.13423 -0.01723 0.03145 0.00382 -164.47880 42.28878 344.81858 0.00292 0.00000 0.00000 0.00000 + C 1.25886 3.59397 -0.09548 0.01267 -0.01286 -0.01670 -553.64248 -0.30236 440.73110 0.00157 0.00000 0.00000 0.00000 + C 0.85452 2.49740 10.01078 0.01752 0.00098 0.01402 396.48432 531.99172 -735.35806 -0.00840 0.00000 0.00000 0.00000 + C 3.73997 2.51684 10.27660 -0.01947 0.01058 0.01136 466.40649 -300.51452 316.02870 0.00271 0.00000 0.00000 0.00000 + C 1.59952 3.71284 10.19189 -0.02169 0.00483 -0.01650 0.59111 -374.85261 -412.15713 0.00395 0.00000 0.00000 0.00000 + C 3.01254 3.75239 10.34335 0.00061 -0.01511 -0.01122 320.57802 -137.20993 1083.62870 -0.00560 0.00000 0.00000 0.00000 + C 3.38833 -0.06077 -0.11594 -0.01153 0.00382 -0.01340 756.26482 705.01474 700.20377 -0.00378 0.00000 0.00000 0.00000 + C 6.21857 0.01861 -0.20051 0.03126 -0.03266 0.01905 -87.65341 430.94031 182.46379 -0.00363 0.00000 0.00000 0.00000 + C 4.09635 1.18970 -0.19583 0.01887 -0.03694 0.01223 -663.18650 -1299.07775 -862.58742 0.01428 0.00000 0.00000 0.00000 + C 5.52013 1.20949 -0.11289 -0.00266 0.03150 -0.02968 347.96979 1330.97147 202.15056 -0.00304 0.00000 0.00000 0.00000 + C 5.12019 0.05491 10.40578 0.02567 -0.02687 -0.02998 369.52512 158.10899 1178.71051 -0.01423 0.00000 0.00000 0.00000 + C -0.56367 0.08630 10.00095 0.00567 -0.00277 0.00972 675.49191 65.87738 -847.16955 -0.00773 0.00000 0.00000 0.00000 + C 5.81263 1.26752 10.18778 0.02369 -0.00230 0.01771 -1239.72582 327.41424 42.42125 0.01182 0.00000 0.00000 0.00000 + C 7.24041 1.31945 10.06301 0.00351 -0.01047 -0.01134 -798.69445 1278.43651 -385.17422 -0.00337 0.00000 0.00000 0.00000 + C 3.41874 2.37084 -0.23165 -0.04251 0.04249 0.01135 253.93457 189.81583 -266.55004 -0.00051 0.00000 0.00000 0.00000 + C 6.22793 2.48004 -0.21912 -0.00865 -0.03024 0.03292 -969.89633 -112.64613 -14.14365 -0.00156 0.00000 0.00000 0.00000 + C 4.08929 3.64490 -0.16031 0.01560 -0.00985 0.00342 -1217.14516 72.09297 678.26739 -0.00424 0.00000 0.00000 0.00000 + C 5.52286 3.70174 -0.14357 -0.01167 -0.00809 -0.01440 -224.66064 -196.18857 -80.61049 0.00315 0.00000 0.00000 0.00000 + C 5.14718 2.48712 10.30648 -0.00048 0.01935 -0.01290 1271.76621 -147.38702 -921.11564 0.00969 0.00000 0.00000 0.00000 + C -0.58054 2.55763 9.95096 0.01402 -0.01966 0.01294 347.77216 428.26701 572.41752 -0.00603 0.00000 0.00000 0.00000 + C 5.87330 3.71079 10.25940 -0.05257 0.03489 0.00924 115.28394 -699.72710 414.85286 -0.00586 0.00000 0.00000 0.00000 + C 7.22938 3.78468 10.04025 0.03237 -0.01128 0.00102 953.90371 -856.42463 2.39628 0.02076 0.00000 0.00000 0.00000 +32 +time= 202.000 (fs) Energy= -186.53745 (Hartree) Temperature= 593.987 (Given Temp.= 897.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.68671 -0.04547 -0.20025 -0.04898 -0.04195 -0.00021 -133.71574 -958.83374 -80.70759 0.00425 0.00000 0.00000 0.00000 + C 1.95214 -0.10090 -0.16026 0.01676 0.01948 -0.00553 -712.99579 -103.08469 -824.04995 -0.00544 0.00000 0.00000 0.00000 + C -0.17642 1.13107 -0.27390 0.01986 0.06380 0.02174 586.43154 844.65803 -1030.99035 0.00845 0.00000 0.00000 0.00000 + C 1.25596 1.14047 -0.30748 -0.00768 -0.01528 0.02230 -531.46181 -1078.03664 -77.49157 0.00226 0.00000 0.00000 0.00000 + C 0.87683 0.01434 10.08860 -0.00090 0.02299 -0.00260 796.79029 -381.93556 1628.91229 0.00288 0.00000 0.00000 0.00000 + C 3.71652 0.06768 10.36703 -0.00615 -0.00306 0.00032 -30.86324 806.83208 -378.38124 0.01081 0.00000 0.00000 0.00000 + C 1.58879 1.25343 10.11666 -0.00647 0.01877 -0.00817 -870.94553 -464.60681 -342.70930 -0.00616 0.00000 0.00000 0.00000 + C 3.02502 1.30726 10.20483 -0.01651 -0.02077 0.01463 849.74520 73.63658 -438.07762 -0.00058 0.00000 0.00000 0.00000 + C 7.62546 2.41287 -0.07267 0.01676 -0.02307 -0.04246 -197.48055 -259.28248 167.12878 -0.01542 0.00000 0.00000 0.00000 + C 1.96074 2.34220 -0.20720 0.02221 0.02989 -0.00022 -177.98640 205.12220 -317.15550 -0.00733 0.00000 0.00000 0.00000 + C -0.14486 3.59757 -0.13052 -0.02077 0.02564 0.00366 -241.72117 175.53514 371.17806 0.00742 0.00000 0.00000 0.00000 + C 1.25369 3.59342 -0.09164 0.01732 -0.01378 -0.01849 -517.10438 -54.29424 383.86485 0.00291 0.00000 0.00000 0.00000 + C 0.85934 2.50292 10.00380 0.01334 -0.00904 0.01487 481.94764 552.10554 -698.71153 -0.00911 0.00000 0.00000 0.00000 + C 3.74396 2.51419 10.28033 -0.01548 0.01602 0.01030 398.73966 -265.17373 373.17881 0.00102 0.00000 0.00000 0.00000 + C 1.59862 3.70919 10.18695 -0.01081 0.00632 -0.01140 -90.39880 -365.85592 -493.86282 0.00628 0.00000 0.00000 0.00000 + C 3.01586 3.75035 10.35405 -0.00117 -0.01272 -0.01496 332.79419 -204.75470 1069.08460 -0.01044 0.00000 0.00000 0.00000 + C 3.39563 -0.05334 -0.10929 -0.03020 -0.00850 -0.01589 730.64748 742.25886 664.98822 -0.00158 0.00000 0.00000 0.00000 + C 6.21898 0.02168 -0.19783 0.02916 -0.03357 0.01840 40.91981 306.85795 267.85786 -0.00579 0.00000 0.00000 0.00000 + C 4.09031 1.17477 -0.20420 0.02909 -0.00966 0.01441 -603.95634 -1493.20460 -837.25512 0.01291 0.00000 0.00000 0.00000 + C 5.52360 1.22453 -0.11205 -0.01209 0.00969 -0.03044 347.27726 1503.22739 83.61228 -0.00213 0.00000 0.00000 0.00000 + C 5.12507 0.05541 10.41666 0.01787 -0.02931 -0.03239 488.40815 50.09492 1088.33088 -0.01844 0.00000 0.00000 0.00000 + C -0.55648 0.08687 9.99263 -0.00247 0.00014 0.01388 719.64186 56.24003 -831.93034 -0.01415 0.00000 0.00000 0.00000 + C 5.80085 1.27080 10.18896 0.04210 -0.00930 0.01471 -1177.61429 327.61135 117.96851 0.01690 0.00000 0.00000 0.00000 + C 7.23233 1.33218 10.05857 0.01185 -0.02614 -0.01029 -807.99278 1272.95729 -444.40073 -0.00985 0.00000 0.00000 0.00000 + C 3.41958 2.37458 -0.23392 -0.04817 0.03089 0.01133 83.18533 373.85990 -226.97908 -0.00218 0.00000 0.00000 0.00000 + C 6.21758 2.47761 -0.21789 0.00330 -0.02287 0.03228 -1035.37714 -242.94677 123.55105 0.00330 0.00000 0.00000 0.00000 + C 4.07741 3.64523 -0.15318 0.02965 -0.00985 0.00205 -1188.28451 32.91437 712.97652 -0.00249 0.00000 0.00000 0.00000 + C 5.52006 3.69938 -0.14500 -0.01641 -0.00081 -0.01252 -280.38032 -236.04143 -143.53680 0.00085 0.00000 0.00000 0.00000 + C 5.16026 2.48641 10.29645 -0.02150 0.02391 -0.00767 1308.04141 -70.62100 -1003.01408 0.01644 0.00000 0.00000 0.00000 + C -0.57637 2.56122 9.95740 0.01428 -0.02468 0.00935 417.09380 358.63222 643.88817 0.00217 0.00000 0.00000 0.00000 + C 5.87228 3.70504 10.26406 -0.03742 0.04246 0.00641 -101.85427 -574.34832 466.05189 -0.00965 0.00000 0.00000 0.00000 + C 7.24056 3.77539 10.04031 0.01961 0.00447 0.00288 1118.46947 -929.52324 6.68085 0.02188 0.00000 0.00000 0.00000 +32 +time= 203.000 (fs) Energy= -186.53250 (Hartree) Temperature= 621.223 (Given Temp.= 896.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.68327 -0.05714 -0.20109 -0.04101 -0.01639 -0.00106 -344.02543 -1166.98177 -84.30043 0.00259 0.00000 0.00000 0.00000 + C 1.94547 -0.10115 -0.16901 0.02386 0.01585 -0.00111 -666.18725 -24.64434 -874.66313 -0.00734 0.00000 0.00000 0.00000 + C -0.16952 1.14248 -0.28364 0.00131 0.03852 0.02502 689.34257 1140.83773 -973.85781 0.00561 0.00000 0.00000 0.00000 + C 1.25015 1.12869 -0.30734 0.00132 0.00320 0.01949 -581.35335 -1178.04530 13.60814 0.00743 0.00000 0.00000 0.00000 + C 0.88502 0.01136 10.10532 -0.01156 0.02526 -0.00973 819.41975 -297.99909 1671.99340 0.00750 0.00000 0.00000 0.00000 + C 3.71594 0.07588 10.36314 0.00013 -0.01566 0.00402 -57.74058 820.73913 -389.61917 0.01265 0.00000 0.00000 0.00000 + C 1.57952 1.24942 10.11277 0.01094 0.02550 -0.00555 -927.02305 -401.13404 -388.46695 -0.00930 0.00000 0.00000 0.00000 + C 3.03310 1.30714 10.20092 -0.02947 -0.01802 0.01386 808.54199 -11.21771 -391.16994 0.00028 0.00000 0.00000 0.00000 + C 7.62412 2.40922 -0.07273 0.01559 -0.01797 -0.04275 -133.59878 -364.87335 -5.84719 -0.01874 0.00000 0.00000 0.00000 + C 1.95983 2.34557 -0.21049 0.01929 0.02146 0.00070 -90.52004 337.53888 -328.63017 -0.01017 0.00000 0.00000 0.00000 + C -0.14823 3.60046 -0.12653 -0.02282 0.01773 0.00333 -337.02951 289.09712 398.82390 0.01179 0.00000 0.00000 0.00000 + C 1.24908 3.59228 -0.08846 0.02080 -0.01302 -0.02017 -461.45560 -114.03955 318.83368 0.00364 0.00000 0.00000 0.00000 + C 0.86488 2.50824 9.99720 0.00802 -0.01892 0.01540 553.99732 532.39050 -659.43906 -0.00940 0.00000 0.00000 0.00000 + C 3.74743 2.51212 10.28462 -0.01132 0.02019 0.00886 346.91847 -206.64639 428.78981 -0.00055 0.00000 0.00000 0.00000 + C 1.59723 3.70567 10.18137 0.00083 0.00836 -0.00597 -138.83804 -351.44939 -558.18760 0.00833 0.00000 0.00000 0.00000 + C 3.01925 3.74770 10.36446 -0.00355 -0.00942 -0.01873 338.90890 -265.04084 1041.63853 -0.01503 0.00000 0.00000 0.00000 + C 3.40191 -0.04603 -0.10309 -0.04720 -0.02265 -0.01789 627.95070 731.15510 620.22530 0.00122 0.00000 0.00000 0.00000 + C 6.22063 0.02344 -0.19429 0.02493 -0.03308 0.01725 164.82796 175.94280 354.05396 -0.00806 0.00000 0.00000 0.00000 + C 4.08529 1.15894 -0.21224 0.03806 0.02126 0.01593 -501.69797 -1583.36000 -804.50513 0.01117 0.00000 0.00000 0.00000 + C 5.52668 1.24046 -0.11247 -0.02113 -0.01589 -0.03040 307.99729 1593.81345 -41.59334 -0.00082 0.00000 0.00000 0.00000 + C 5.13087 0.05469 10.42654 0.00888 -0.02961 -0.03437 579.72377 -71.42873 988.27213 -0.02200 0.00000 0.00000 0.00000 + C -0.54915 0.08745 9.98462 -0.00958 0.00169 0.01797 733.12451 58.66881 -801.22416 -0.02007 0.00000 0.00000 0.00000 + C 5.79046 1.27379 10.19080 0.05908 -0.01625 0.01148 -1039.71760 299.36290 183.68560 0.02126 0.00000 0.00000 0.00000 + C 7.22448 1.34423 10.05354 0.01985 -0.04034 -0.00884 -784.99178 1205.29650 -502.41161 -0.01585 0.00000 0.00000 0.00000 + C 3.41841 2.37974 -0.23579 -0.05088 0.01714 0.01109 -116.52724 516.06811 -186.90872 -0.00413 0.00000 0.00000 0.00000 + C 6.20702 2.47413 -0.21525 0.01587 -0.01293 0.03072 -1055.84419 -347.13174 263.29901 0.00844 0.00000 0.00000 0.00000 + C 4.06638 3.64516 -0.14573 0.04157 -0.00893 0.00057 -1103.08522 -7.40029 745.22271 -0.00092 0.00000 0.00000 0.00000 + C 5.51647 3.69690 -0.14701 -0.01964 0.00575 -0.01013 -358.63866 -247.28208 -200.95221 -0.00170 0.00000 0.00000 0.00000 + C 5.17287 2.48669 10.28577 -0.04223 0.02754 -0.00218 1261.07514 27.51885 -1068.55275 0.02273 0.00000 0.00000 0.00000 + C -0.57146 2.56388 9.96444 0.01467 -0.02965 0.00569 490.96092 266.76933 704.50966 0.01016 0.00000 0.00000 0.00000 + C 5.86965 3.70089 10.26914 -0.01990 0.04868 0.00300 -262.50412 -414.96628 508.39781 -0.01284 0.00000 0.00000 0.00000 + C 7.25294 3.76597 10.04050 0.00527 0.02066 0.00499 1237.98914 -941.55831 18.97574 0.02214 0.00000 0.00000 0.00000 +32 +time= 204.000 (fs) Energy= -186.52151 (Hartree) Temperature= 611.937 (Given Temp.= 895.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.67798 -0.06992 -0.20201 -0.03234 0.00955 -0.00190 -528.99409 -1277.97561 -91.85874 0.00114 0.00000 0.00000 0.00000 + C 1.93958 -0.10074 -0.17812 0.02928 0.01059 0.00348 -589.73015 41.19161 -910.89102 -0.00899 0.00000 0.00000 0.00000 + C -0.16232 1.15592 -0.29267 -0.01705 0.01247 0.02786 719.68848 1344.01597 -903.67132 0.00268 0.00000 0.00000 0.00000 + C 1.24418 1.11662 -0.30638 0.01061 0.02242 0.01647 -596.71856 -1206.98053 96.06763 0.01241 0.00000 0.00000 0.00000 + C 0.89302 0.00933 10.12224 -0.02186 0.02641 -0.01675 800.25484 -202.43137 1691.16727 0.01122 0.00000 0.00000 0.00000 + C 3.71535 0.08373 10.35927 0.00656 -0.02853 0.00766 -59.26035 784.36326 -386.78540 0.01393 0.00000 0.00000 0.00000 + C 1.57038 1.24634 10.10851 0.02752 0.03113 -0.00286 -914.34552 -308.26634 -425.86388 -0.01150 0.00000 0.00000 0.00000 + C 3.04024 1.30627 10.19745 -0.04047 -0.01382 0.01305 713.61756 -87.49149 -346.98848 0.00081 0.00000 0.00000 0.00000 + C 7.62339 2.40469 -0.07459 0.01398 -0.01141 -0.04200 -72.80313 -453.66623 -186.03848 -0.02139 0.00000 0.00000 0.00000 + C 1.95971 2.34997 -0.21386 0.01516 0.01239 0.00170 -12.58832 439.99719 -337.59571 -0.01225 0.00000 0.00000 0.00000 + C -0.15268 3.60421 -0.12226 -0.02269 0.00817 0.00285 -445.21618 374.13110 427.11677 0.01557 0.00000 0.00000 0.00000 + C 1.24517 3.59055 -0.08600 0.02264 -0.01056 -0.02174 -390.52874 -172.95053 245.36320 0.00365 0.00000 0.00000 0.00000 + C 0.87096 2.51296 9.99102 0.00200 -0.02801 0.01571 607.67947 471.92252 -618.41568 -0.00916 0.00000 0.00000 0.00000 + C 3.75055 2.51083 10.28944 -0.00768 0.02276 0.00698 311.74718 -129.10349 481.43785 -0.00176 0.00000 0.00000 0.00000 + C 1.59583 3.70238 10.17534 0.01225 0.01107 -0.00038 -140.33363 -328.91753 -603.48806 0.00996 0.00000 0.00000 0.00000 + C 3.02262 3.74455 10.37446 -0.00617 -0.00535 -0.02248 336.17329 -314.23258 1000.21448 -0.01905 0.00000 0.00000 0.00000 + C 3.40643 -0.03941 -0.09742 -0.06139 -0.03727 -0.01942 451.88148 662.13420 567.20205 0.00421 0.00000 0.00000 0.00000 + C 6.22338 0.02387 -0.18990 0.01863 -0.03151 0.01552 275.70213 43.03493 439.34838 -0.01045 0.00000 0.00000 0.00000 + C 4.08169 1.14343 -0.21991 0.04509 0.05268 0.01680 -359.56221 -1550.86264 -766.49046 0.00919 0.00000 0.00000 0.00000 + C 5.52898 1.25631 -0.11418 -0.02951 -0.04361 -0.02955 230.14594 1584.28550 -171.08667 0.00091 0.00000 0.00000 0.00000 + C 5.13725 0.05271 10.43534 -0.00034 -0.02759 -0.03594 637.98744 -198.61462 879.11861 -0.02466 0.00000 0.00000 0.00000 + C -0.54195 0.08813 9.97708 -0.01535 0.00202 0.02194 719.17834 67.88521 -754.49429 -0.02519 0.00000 0.00000 0.00000 + C 5.78217 1.27621 10.19318 0.07314 -0.02203 0.00827 -828.48460 241.71943 238.55761 0.02449 0.00000 0.00000 0.00000 + C 7.21718 1.35502 10.04797 0.02740 -0.05257 -0.00705 -729.68530 1078.86304 -557.75583 -0.02097 0.00000 0.00000 0.00000 + C 3.41506 2.38581 -0.23726 -0.05059 0.00290 0.01061 -334.88683 606.79340 -147.01700 -0.00609 0.00000 0.00000 0.00000 + C 6.19675 2.46999 -0.21123 0.02845 -0.00067 0.02821 -1027.03290 -414.03964 402.01069 0.01353 0.00000 0.00000 0.00000 + C 4.05670 3.64471 -0.13799 0.05062 -0.00716 -0.00104 -967.79902 -45.27075 774.37599 0.00039 0.00000 0.00000 0.00000 + C 5.51193 3.69458 -0.14952 -0.02100 0.01106 -0.00725 -454.19176 -231.97488 -250.87472 -0.00448 0.00000 0.00000 0.00000 + C 5.18416 2.48813 10.27461 -0.06071 0.02936 0.00332 1128.70669 144.39841 -1116.25694 0.02801 0.00000 0.00000 0.00000 + C -0.56576 2.56540 9.97198 0.01485 -0.03402 0.00207 570.37755 151.56462 753.75457 0.01739 0.00000 0.00000 0.00000 + C 5.86609 3.69864 10.27454 -0.00187 0.05299 -0.00069 -355.69532 -225.03184 539.25685 -0.01518 0.00000 0.00000 0.00000 + C 7.26599 3.75709 10.04091 -0.00928 0.03616 0.00711 1304.71619 -888.49033 40.58073 0.02167 0.00000 0.00000 0.00000 +32 +time= 205.000 (fs) Energy= -186.50619 (Hartree) Temperature= 568.252 (Given Temp.= 894.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.67112 -0.08279 -0.20305 -0.02381 0.03345 -0.00250 -685.86892 -1287.45522 -103.51092 0.00021 0.00000 0.00000 0.00000 + C 1.93468 -0.09986 -0.18743 0.03290 0.00416 0.00807 -489.26538 87.42250 -931.73010 -0.01019 0.00000 0.00000 0.00000 + C -0.15557 1.17041 -0.30089 -0.03324 -0.01213 0.02995 675.84838 1448.86449 -821.48372 0.00000 0.00000 0.00000 0.00000 + C 1.23843 1.10503 -0.30469 0.01924 0.04088 0.01333 -575.18925 -1159.43577 169.13443 0.01674 0.00000 0.00000 0.00000 + C 0.90042 0.00834 10.13910 -0.03098 0.02645 -0.02357 739.26594 -98.98256 1686.29915 0.01378 0.00000 0.00000 0.00000 + C 3.71501 0.09067 10.35557 0.01238 -0.04064 0.01118 -33.91962 694.63992 -369.63431 0.01459 0.00000 0.00000 0.00000 + C 1.56204 1.24445 10.10397 0.04246 0.03510 -0.00013 -833.89085 -189.04936 -454.55693 -0.01257 0.00000 0.00000 0.00000 + C 3.04595 1.30478 10.19439 -0.04871 -0.00855 0.01233 570.82789 -149.15892 -305.56727 0.00080 0.00000 0.00000 0.00000 + C 7.62323 2.39949 -0.07830 0.01164 -0.00354 -0.04009 -16.69810 -519.39273 -370.35955 -0.02316 0.00000 0.00000 0.00000 + C 1.96021 2.35506 -0.21730 0.01002 0.00330 0.00282 50.84869 509.34208 -343.62023 -0.01340 0.00000 0.00000 0.00000 + C -0.15826 3.60844 -0.11770 -0.01999 -0.00239 0.00213 -558.18156 423.11460 455.68364 0.01833 0.00000 0.00000 0.00000 + C 1.24207 3.58831 -0.08437 0.02258 -0.00662 -0.02307 -310.26358 -224.17442 163.21620 0.00294 0.00000 0.00000 0.00000 + C 0.87735 2.51669 9.98525 -0.00412 -0.03559 0.01586 639.77577 372.23418 -576.31270 -0.00832 0.00000 0.00000 0.00000 + C 3.75346 2.51045 10.29473 -0.00502 0.02342 0.00469 291.51709 -38.20507 529.49899 -0.00236 0.00000 0.00000 0.00000 + C 1.59488 3.69943 10.16905 0.02247 0.01425 0.00507 -94.13209 -295.05784 -628.65545 0.01097 0.00000 0.00000 0.00000 + C 3.02585 3.74106 10.38391 -0.00875 -0.00076 -0.02608 323.27629 -348.99974 944.28164 -0.02220 0.00000 0.00000 0.00000 + C 3.40854 -0.03410 -0.09235 -0.07147 -0.05016 -0.02055 210.70793 530.81469 507.36152 0.00690 0.00000 0.00000 0.00000 + C 6.22703 0.02299 -0.18468 0.01037 -0.02916 0.01324 364.96107 -88.12228 521.77059 -0.01283 0.00000 0.00000 0.00000 + C 4.07986 1.12954 -0.22716 0.04916 0.08081 0.01714 -183.48118 -1389.17086 -725.56402 0.00693 0.00000 0.00000 0.00000 + C 5.53013 1.27093 -0.11720 -0.03666 -0.07126 -0.02797 114.73813 1462.07961 -302.38244 0.00309 0.00000 0.00000 0.00000 + C 5.14386 0.04948 10.44295 -0.00899 -0.02318 -0.03716 661.38973 -322.63655 761.75873 -0.02616 0.00000 0.00000 0.00000 + C -0.53513 0.08892 9.97016 -0.01980 0.00140 0.02573 682.46064 79.05163 -691.43795 -0.02919 0.00000 0.00000 0.00000 + C 5.77665 1.27779 10.19601 0.08297 -0.02549 0.00529 -552.41787 158.25815 282.60859 0.02630 0.00000 0.00000 0.00000 + C 7.21075 1.36401 10.04187 0.03438 -0.06237 -0.00492 -642.59244 899.25096 -609.24915 -0.02482 0.00000 0.00000 0.00000 + C 3.40945 2.39223 -0.23834 -0.04707 -0.01029 0.00999 -561.12162 642.63565 -108.09384 -0.00778 0.00000 0.00000 0.00000 + C 6.18728 2.46566 -0.20587 0.04017 0.01292 0.02493 -947.04631 -432.99568 536.47222 0.01809 0.00000 0.00000 0.00000 + C 4.04878 3.64393 -0.12999 0.05622 -0.00478 -0.00272 -792.08526 -77.23494 800.06070 0.00147 0.00000 0.00000 0.00000 + C 5.50633 3.69264 -0.15243 -0.02022 0.01487 -0.00396 -560.36168 -194.38751 -291.25371 -0.00735 0.00000 0.00000 0.00000 + C 5.19333 2.49087 10.26315 -0.07507 0.02866 0.00853 916.73979 273.77382 -1145.78143 0.03175 0.00000 0.00000 0.00000 + C -0.55921 2.56554 9.97990 0.01421 -0.03706 -0.00143 655.16511 14.06835 791.71218 0.02333 0.00000 0.00000 0.00000 + C 5.86232 3.69854 10.28011 0.01503 0.05471 -0.00441 -377.38351 -10.45502 557.27231 -0.01641 0.00000 0.00000 0.00000 + C 7.27915 3.74938 10.04163 -0.02253 0.04966 0.00904 1316.37680 -770.63615 72.06284 0.02053 0.00000 0.00000 0.00000 +32 +time= 206.000 (fs) Energy= -186.48986 (Hartree) Temperature= 505.408 (Given Temp.= 893.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.66297 -0.09480 -0.20423 -0.01558 0.05383 -0.00281 -815.33532 -1200.61654 -118.54157 -0.00010 0.00000 0.00000 0.00000 + C 1.93098 -0.09878 -0.19680 0.03473 -0.00265 0.01248 -370.97963 108.68488 -937.07503 -0.01071 0.00000 0.00000 0.00000 + C -0.14993 1.18500 -0.30819 -0.04580 -0.03421 0.03115 564.06485 1458.80487 -729.82539 -0.00222 0.00000 0.00000 0.00000 + C 1.23325 1.09467 -0.30237 0.02632 0.05735 0.01020 -518.21468 -1035.81384 232.46344 0.01994 0.00000 0.00000 0.00000 + C 0.90681 0.00843 10.15568 -0.03821 0.02548 -0.03013 639.70322 8.51203 1657.88337 0.01496 0.00000 0.00000 0.00000 + C 3.71518 0.09620 10.35219 0.01695 -0.05099 0.01436 16.92452 552.37414 -338.13405 0.01462 0.00000 0.00000 0.00000 + C 1.55514 1.24396 10.09922 0.05510 0.03682 0.00259 -689.80515 -48.84383 -474.41607 -0.01243 0.00000 0.00000 0.00000 + C 3.04984 1.30286 10.19173 -0.05365 -0.00280 0.01182 389.29343 -191.56273 -266.52001 0.00004 0.00000 0.00000 0.00000 + C 7.62355 2.39393 -0.08385 0.00841 0.00542 -0.03705 31.77574 -556.27264 -555.35295 -0.02378 0.00000 0.00000 0.00000 + C 1.96117 2.36051 -0.22076 0.00395 -0.00541 0.00401 95.31038 544.75189 -346.31884 -0.01343 0.00000 0.00000 0.00000 + C -0.16492 3.61274 -0.11287 -0.01475 -0.01311 0.00112 -666.11010 430.86693 483.81182 0.01974 0.00000 0.00000 0.00000 + C 1.23979 3.58570 -0.08364 0.02047 -0.00162 -0.02418 -228.00761 -261.60732 72.59099 0.00166 0.00000 0.00000 0.00000 + C 0.88385 2.51906 9.97992 -0.00971 -0.04093 0.01598 649.43773 237.66509 -533.76912 -0.00682 0.00000 0.00000 0.00000 + C 3.75629 2.51104 10.30045 -0.00362 0.02207 0.00197 282.65148 59.04309 571.55276 -0.00214 0.00000 0.00000 0.00000 + C 1.59485 3.69696 10.16271 0.03049 0.01772 0.01021 -3.19532 -247.35172 -633.89529 0.01123 0.00000 0.00000 0.00000 + C 3.02885 3.73739 10.39265 -0.01105 0.00415 -0.02940 300.00006 -366.95209 873.93106 -0.02418 0.00000 0.00000 0.00000 + C 3.40772 -0.03069 -0.08793 -0.07605 -0.05875 -0.02160 -82.10629 341.44598 441.92513 0.00876 0.00000 0.00000 0.00000 + C 6.23128 0.02084 -0.17868 0.00033 -0.02619 0.01044 424.19750 -214.94969 599.58979 -0.01487 0.00000 0.00000 0.00000 + C 4.08002 1.11847 -0.23400 0.04883 0.10199 0.01733 16.35042 -1106.68297 -683.93626 0.00426 0.00000 0.00000 0.00000 + C 5.52978 1.28316 -0.12153 -0.04171 -0.09587 -0.02577 -35.15600 1222.95696 -433.31085 0.00561 0.00000 0.00000 0.00000 + C 5.15038 0.04514 10.44932 -0.01652 -0.01637 -0.03801 651.37852 -434.11155 636.92892 -0.02634 0.00000 0.00000 0.00000 + C -0.52885 0.08980 9.96404 -0.02290 0.00009 0.02921 627.72498 88.30536 -612.11374 -0.03178 0.00000 0.00000 0.00000 + C 5.77439 1.27837 10.19918 0.08764 -0.02571 0.00268 -225.41457 57.31813 316.76157 0.02654 0.00000 0.00000 0.00000 + C 7.20551 1.37075 10.03532 0.04089 -0.06956 -0.00253 -524.55898 673.88786 -655.85147 -0.02709 0.00000 0.00000 0.00000 + C 3.40162 2.39850 -0.23904 -0.04000 -0.02142 0.00928 -783.48147 626.30895 -70.57962 -0.00886 0.00000 0.00000 0.00000 + C 6.17910 2.46170 -0.19923 0.04990 0.02596 0.02105 -817.40900 -396.72977 664.27283 0.02157 0.00000 0.00000 0.00000 + C 4.04290 3.64293 -0.12176 0.05795 -0.00220 -0.00453 -588.13354 -100.69399 822.27633 0.00248 0.00000 0.00000 0.00000 + C 5.49964 3.69124 -0.15564 -0.01712 0.01685 -0.00037 -669.34602 -139.82763 -320.37398 -0.01005 0.00000 0.00000 0.00000 + C 5.19971 2.49493 10.25157 -0.08390 0.02506 0.01336 638.53936 406.32381 -1158.23935 0.03353 0.00000 0.00000 0.00000 + C -0.55178 2.56412 9.98809 0.01218 -0.03794 -0.00476 742.86331 -141.81175 818.98157 0.02749 0.00000 0.00000 0.00000 + C 5.85902 3.70074 10.28573 0.02955 0.05317 -0.00803 -329.81699 220.09016 562.09705 -0.01643 0.00000 0.00000 0.00000 + C 7.29192 3.74344 10.04276 -0.03343 0.05971 0.01062 1276.85519 -593.51207 113.18695 0.01881 0.00000 0.00000 0.00000 +32 +time= 207.000 (fs) Energy= -186.47625 (Hartree) Temperature= 446.791 (Given Temp.= 892.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.65378 -0.10508 -0.20559 -0.00732 0.06975 -0.00269 -918.79109 -1028.27718 -135.96921 0.00016 0.00000 0.00000 0.00000 + C 1.92856 -0.09775 -0.20608 0.03468 -0.00909 0.01650 -241.16647 102.49480 -927.59696 -0.01030 0.00000 0.00000 0.00000 + C -0.14596 1.19881 -0.31450 -0.05381 -0.05336 0.03146 396.37899 1381.39032 -631.82041 -0.00395 0.00000 0.00000 0.00000 + C 1.22894 1.08626 -0.29950 0.03112 0.07078 0.00714 -430.73862 -840.97215 286.21839 0.02159 0.00000 0.00000 0.00000 + C 0.91189 0.00959 10.17175 -0.04283 0.02373 -0.03638 507.62143 116.68807 1606.78047 0.01460 0.00000 0.00000 0.00000 + C 3.71607 0.09982 10.34926 0.01969 -0.05843 0.01703 89.45488 362.18221 -293.06506 0.01398 0.00000 0.00000 0.00000 + C 1.55025 1.24500 10.09437 0.06498 0.03581 0.00529 -488.53319 104.65672 -485.41415 -0.01105 0.00000 0.00000 0.00000 + C 3.05164 1.30074 10.18944 -0.05494 0.00256 0.01163 180.33155 -212.24238 -228.88894 -0.00156 0.00000 0.00000 0.00000 + C 7.62423 2.38834 -0.09123 0.00409 0.01511 -0.03293 68.85990 -559.01115 -737.78481 -0.02290 0.00000 0.00000 0.00000 + C 1.96233 2.36598 -0.22422 -0.00302 -0.01346 0.00523 116.47084 547.00682 -345.40872 -0.01227 0.00000 0.00000 0.00000 + C -0.17252 3.61670 -0.10776 -0.00741 -0.02290 -0.00032 -759.18019 395.29277 510.78778 0.01963 0.00000 0.00000 0.00000 + C 1.23827 3.58289 -0.08391 0.01648 0.00409 -0.02495 -151.89779 -280.51040 -26.45357 -0.00006 0.00000 0.00000 0.00000 + C 0.89023 2.51982 9.97501 -0.01422 -0.04324 0.01613 638.36343 75.51129 -490.89510 -0.00465 0.00000 0.00000 0.00000 + C 3.75909 2.51259 10.30651 -0.00365 0.01874 -0.00104 280.42213 155.12939 606.15424 -0.00095 0.00000 0.00000 0.00000 + C 1.59611 3.69512 10.15651 0.03552 0.02108 0.01484 125.68186 -183.79977 -620.02134 0.01060 0.00000 0.00000 0.00000 + C 3.03152 3.73373 10.40054 -0.01289 0.00920 -0.03234 267.12973 -366.29255 789.76239 -0.02475 0.00000 0.00000 0.00000 + C 3.40364 -0.02960 -0.08422 -0.07404 -0.06099 -0.02293 -407.52260 108.68768 370.83753 0.00936 0.00000 0.00000 0.00000 + C 6.23573 0.01749 -0.17197 -0.01125 -0.02272 0.00720 445.20390 -335.61599 671.30045 -0.01623 0.00000 0.00000 0.00000 + C 4.08226 1.11121 -0.24043 0.04286 0.11349 0.01778 223.70570 -726.31849 -642.26796 0.00104 0.00000 0.00000 0.00000 + C 5.52765 1.29190 -0.12716 -0.04343 -0.11425 -0.02311 -213.17539 873.82666 -562.39022 0.00827 0.00000 0.00000 0.00000 + C 5.15649 0.03991 10.45438 -0.02248 -0.00733 -0.03845 611.58651 -523.35356 505.44112 -0.02507 0.00000 0.00000 0.00000 + C -0.52325 0.09073 9.95887 -0.02471 -0.00155 0.03229 559.86722 92.75664 -516.89444 -0.03268 0.00000 0.00000 0.00000 + C 5.77574 1.27788 10.20260 0.08672 -0.02239 0.00041 134.94676 -48.77324 342.61274 0.02519 0.00000 0.00000 0.00000 + C 7.20175 1.37486 10.02835 0.04680 -0.07390 0.00007 -375.74250 410.74118 -696.90366 -0.02763 0.00000 0.00000 0.00000 + C 3.39173 2.40414 -0.23939 -0.02924 -0.02978 0.00861 -988.77876 564.58270 -34.65635 -0.00909 0.00000 0.00000 0.00000 + C 6.17266 2.45864 -0.19139 0.05631 0.03607 0.01679 -644.01336 -305.19513 783.86517 0.02333 0.00000 0.00000 0.00000 + C 4.03920 3.64178 -0.11335 0.05554 0.00017 -0.00649 -370.09139 -114.62370 840.95342 0.00360 0.00000 0.00000 0.00000 + C 5.49191 3.69049 -0.15901 -0.01168 0.01695 0.00348 -772.57977 -75.01079 -336.80192 -0.01218 0.00000 0.00000 0.00000 + C 5.20284 2.50024 10.24001 -0.08620 0.01876 0.01781 313.13544 531.07479 -1155.24114 0.03309 0.00000 0.00000 0.00000 + C -0.54349 2.56103 9.99645 0.00830 -0.03594 -0.00786 828.67721 -308.83244 836.53526 0.02959 0.00000 0.00000 0.00000 + C 5.85682 3.70529 10.29127 0.04092 0.04784 -0.01147 -219.98834 455.13519 553.97707 -0.01526 0.00000 0.00000 0.00000 + C 7.30386 3.73976 10.04439 -0.04128 0.06512 0.01180 1194.36200 -368.32831 163.24796 0.01656 0.00000 0.00000 0.00000 +32 +time= 208.000 (fs) Energy= -186.46814 (Hartree) Temperature= 416.017 (Given Temp.= 891.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.64382 -0.11293 -0.20713 0.00149 0.08060 -0.00213 -996.23760 -784.58679 -154.30965 0.00076 0.00000 0.00000 0.00000 + C 1.92750 -0.09706 -0.21513 0.03247 -0.01425 0.02001 -106.28227 69.16549 -904.62221 -0.00881 0.00000 0.00000 0.00000 + C -0.14408 1.21106 -0.31981 -0.05687 -0.06967 0.03100 188.37182 1225.06405 -530.46930 -0.00528 0.00000 0.00000 0.00000 + C 1.22574 1.08042 -0.29620 0.03327 0.08040 0.00421 -320.54374 -583.44437 330.90172 0.02140 0.00000 0.00000 0.00000 + C 0.91541 0.01183 10.18708 -0.04452 0.02138 -0.04225 351.78496 223.20664 1533.71903 0.01263 0.00000 0.00000 0.00000 + C 3.71785 0.10115 10.34690 0.02019 -0.06215 0.01899 177.49765 132.81595 -235.76703 0.01265 0.00000 0.00000 0.00000 + C 1.54788 1.24762 10.08949 0.07173 0.03184 0.00797 -237.72559 261.76775 -487.60528 -0.00847 0.00000 0.00000 0.00000 + C 3.05121 1.29862 10.18753 -0.05234 0.00675 0.01185 -43.37822 -212.11581 -191.23907 -0.00399 0.00000 0.00000 0.00000 + C 7.62513 2.38311 -0.10038 -0.00133 0.02510 -0.02789 89.73734 -523.23274 -914.73140 -0.02031 0.00000 0.00000 0.00000 + C 1.96343 2.37116 -0.22762 -0.01081 -0.02061 0.00643 109.61387 517.62541 -340.78589 -0.00993 0.00000 0.00000 0.00000 + C -0.18080 3.61988 -0.10241 0.00128 -0.03060 -0.00224 -828.92767 318.19697 535.19654 0.01803 0.00000 0.00000 0.00000 + C 1.23737 3.58012 -0.08525 0.01095 0.01008 -0.02532 -89.66696 -277.32622 -133.62216 -0.00200 0.00000 0.00000 0.00000 + C 0.89634 2.51878 9.97053 -0.01719 -0.04193 0.01642 610.42663 -103.94389 -447.42022 -0.00188 0.00000 0.00000 0.00000 + C 3.76188 2.51502 10.31283 -0.00508 0.01363 -0.00436 279.19523 242.40219 632.31188 0.00128 0.00000 0.00000 0.00000 + C 1.59894 3.69408 10.15062 0.03701 0.02386 0.01886 282.64669 -103.71785 -588.53950 0.00900 0.00000 0.00000 0.00000 + C 3.03378 3.73027 10.40747 -0.01402 0.01415 -0.03474 226.05590 -345.80228 692.53805 -0.02376 0.00000 0.00000 0.00000 + C 3.39622 -0.03104 -0.08129 -0.06492 -0.05614 -0.02475 -741.93226 -144.35135 292.32248 0.00855 0.00000 0.00000 0.00000 + C 6.23993 0.01300 -0.16461 -0.02402 -0.01869 0.00360 420.07647 -448.88099 735.71407 -0.01651 0.00000 0.00000 0.00000 + C 4.08643 1.10839 -0.24642 0.03056 0.11425 0.01870 416.74184 -281.94729 -599.44777 -0.00273 0.00000 0.00000 0.00000 + C 5.52357 1.29623 -0.13405 -0.04044 -0.12347 -0.02017 -408.00517 433.72407 -688.85556 0.01076 0.00000 0.00000 0.00000 + C 5.16196 0.03410 10.45806 -0.02667 0.00359 -0.03849 547.27329 -580.86044 367.95176 -0.02237 0.00000 0.00000 0.00000 + C -0.51842 0.09164 9.95481 -0.02528 -0.00332 0.03489 483.45909 90.88117 -406.21281 -0.03169 0.00000 0.00000 0.00000 + C 5.78084 1.27642 10.20622 0.08019 -0.01586 -0.00155 509.43494 -146.13125 361.58942 0.02242 0.00000 0.00000 0.00000 + C 7.19979 1.37604 10.02103 0.05210 -0.07531 0.00285 -196.31004 118.23215 -731.93313 -0.02645 0.00000 0.00000 0.00000 + C 3.38010 2.40881 -0.23939 -0.01475 -0.03510 0.00809 -1162.68418 466.89653 0.01845 -0.00838 0.00000 0.00000 0.00000 + C 6.16828 2.45697 -0.18244 0.05819 0.04081 0.01222 -437.84465 -167.72338 894.59406 0.02287 0.00000 0.00000 0.00000 + C 4.03766 3.64058 -0.10480 0.04886 0.00202 -0.00867 -153.32221 -119.68259 855.87807 0.00493 0.00000 0.00000 0.00000 + C 5.48330 3.69042 -0.16240 -0.00389 0.01515 0.00750 -861.08505 -6.96284 -339.14930 -0.01335 0.00000 0.00000 0.00000 + C 5.20248 2.50662 10.22863 -0.08167 0.01054 0.02201 -36.40530 637.44676 -1138.22291 0.03036 0.00000 0.00000 0.00000 + C -0.53443 2.55627 10.00491 0.00241 -0.03084 -0.01076 905.80715 -476.80595 845.43351 0.02954 0.00000 0.00000 0.00000 + C 5.85625 3.71210 10.29660 0.04867 0.03849 -0.01476 -57.59043 680.96780 533.29717 -0.01311 0.00000 0.00000 0.00000 + C 7.31466 3.73865 10.04661 -0.04582 0.06516 0.01261 1079.81849 -110.87689 221.46698 0.01385 0.00000 0.00000 0.00000 +32 +time= 209.000 (fs) Energy= -186.46637 (Hartree) Temperature= 428.897 (Given Temp.= 890.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.63337 -0.11778 -0.20885 0.01117 0.08616 -0.00113 -1044.94843 -485.48186 -171.92738 0.00141 0.00000 0.00000 0.00000 + C 1.92776 -0.09694 -0.22382 0.02782 -0.01737 0.02293 25.83072 12.47071 -869.63014 -0.00630 0.00000 0.00000 0.00000 + C -0.14451 1.22103 -0.32409 -0.05516 -0.08315 0.02996 -42.80089 996.81204 -428.11278 -0.00641 0.00000 0.00000 0.00000 + C 1.22377 1.07768 -0.29253 0.03275 0.08554 0.00139 -196.86466 -274.07481 367.08025 0.01928 0.00000 0.00000 0.00000 + C 0.91723 0.01509 10.20147 -0.04300 0.01866 -0.04767 182.11051 326.40337 1439.01028 0.00905 0.00000 0.00000 0.00000 + C 3.72058 0.09991 10.34522 0.01825 -0.06157 0.02015 273.13013 -123.89266 -168.12930 0.01059 0.00000 0.00000 0.00000 + C 1.54842 1.25174 10.08469 0.07499 0.02489 0.01064 53.92813 411.53978 -480.71494 -0.00474 0.00000 0.00000 0.00000 + C 3.04853 1.29667 10.18601 -0.04579 0.00916 0.01251 -268.15030 -195.15886 -151.47905 -0.00713 0.00000 0.00000 0.00000 + C 7.62602 2.37865 -0.11121 -0.00762 0.03477 -0.02203 89.07838 -445.49417 -1083.82287 -0.01591 0.00000 0.00000 0.00000 + C 1.96413 2.37575 -0.23095 -0.01924 -0.02663 0.00756 69.78621 458.70306 -332.32927 -0.00648 0.00000 0.00000 0.00000 + C -0.18950 3.62194 -0.09685 0.01034 -0.03513 -0.00479 -869.29891 205.78870 555.24516 0.01510 0.00000 0.00000 0.00000 + C 1.23689 3.57762 -0.08773 0.00436 0.01581 -0.02525 -48.07272 -249.79919 -248.62954 -0.00399 0.00000 0.00000 0.00000 + C 0.90205 2.51590 9.96651 -0.01840 -0.03669 0.01690 571.18453 -287.80968 -402.39778 0.00134 0.00000 0.00000 0.00000 + C 3.76461 2.51815 10.31932 -0.00797 0.00709 -0.00783 273.06774 313.73559 648.71600 0.00444 0.00000 0.00000 0.00000 + C 1.60349 3.69400 10.14521 0.03464 0.02570 0.02214 455.57213 -8.05862 -540.97389 0.00642 0.00000 0.00000 0.00000 + C 3.03557 3.72723 10.41330 -0.01434 0.01880 -0.03655 179.03209 -304.77875 583.20409 -0.02113 0.00000 0.00000 0.00000 + C 3.38563 -0.03495 -0.07926 -0.04926 -0.04522 -0.02696 -1058.76741 -390.83485 203.29156 0.00653 0.00000 0.00000 0.00000 + C 6.24334 0.00747 -0.15670 -0.03732 -0.01411 -0.00030 341.29248 -553.10540 791.69595 -0.01547 0.00000 0.00000 0.00000 + C 4.09212 1.11027 -0.25195 0.01235 0.10512 0.02006 569.67567 187.89034 -553.14370 -0.00682 0.00000 0.00000 0.00000 + C 5.51754 1.29556 -0.14217 -0.03188 -0.12192 -0.01675 -602.36963 -66.89374 -812.65200 0.01279 0.00000 0.00000 0.00000 + C 5.16661 0.02812 10.46030 -0.02890 0.01587 -0.03812 464.26199 -597.69333 224.73778 -0.01832 0.00000 0.00000 0.00000 + C -0.51439 0.09246 9.95200 -0.02461 -0.00493 0.03691 402.81071 81.83928 -280.43431 -0.02867 0.00000 0.00000 0.00000 + C 5.78962 1.27420 10.20997 0.06846 -0.00710 -0.00334 878.35472 -221.58351 374.96183 0.01843 0.00000 0.00000 0.00000 + C 7.19993 1.37409 10.01342 0.05656 -0.07368 0.00581 14.21811 -195.19866 -760.31590 -0.02371 0.00000 0.00000 0.00000 + C 3.36720 2.41225 -0.23905 0.00299 -0.03741 0.00778 -1289.60036 343.59027 34.35809 -0.00684 0.00000 0.00000 0.00000 + C 6.16614 2.45693 -0.17248 0.05478 0.03867 0.00731 -214.79546 -3.60316 995.95780 0.01993 0.00000 0.00000 0.00000 + C 4.03812 3.63941 -0.09613 0.03807 0.00323 -0.01101 45.83748 -117.69933 866.35954 0.00641 0.00000 0.00000 0.00000 + C 5.47405 3.69099 -0.16566 0.00595 0.01156 0.01166 -925.19894 57.02850 -326.04900 -0.01324 0.00000 0.00000 0.00000 + C 5.19862 2.51379 10.21755 -0.07042 0.00147 0.02603 -385.39236 717.51276 -1107.66185 0.02554 0.00000 0.00000 0.00000 + C -0.52477 2.54992 10.01337 -0.00515 -0.02283 -0.01342 966.17459 -634.20604 846.45586 0.02739 0.00000 0.00000 0.00000 + C 5.85771 3.72092 10.30160 0.05264 0.02546 -0.01784 146.02622 882.19510 500.06097 -0.01031 0.00000 0.00000 0.00000 + C 7.32411 3.74025 10.04948 -0.04726 0.05971 0.01309 944.88754 159.85711 287.26855 0.01080 0.00000 0.00000 0.00000 +32 +time= 210.000 (fs) Energy= -186.46968 (Hartree) Temperature= 488.897 (Given Temp.= 889.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.62277 -0.11926 -0.21072 0.02169 0.08638 0.00038 -1059.94341 -147.63759 -186.99985 0.00179 0.00000 0.00000 0.00000 + C 1.92922 -0.09754 -0.23206 0.02039 -0.01800 0.02516 145.86011 -60.73257 -824.06666 -0.00297 0.00000 0.00000 0.00000 + C -0.14731 1.22805 -0.32735 -0.04950 -0.09348 0.02861 -280.24022 702.45141 -326.14337 -0.00758 0.00000 0.00000 0.00000 + C 1.22308 1.07842 -0.28858 0.02978 0.08579 -0.00137 -69.16437 73.76575 395.01969 0.01539 0.00000 0.00000 0.00000 + C 0.91733 0.01934 10.21469 -0.03833 0.01565 -0.05258 9.93388 425.41220 1322.24896 0.00399 0.00000 0.00000 0.00000 + C 3.72425 0.09597 10.34430 0.01402 -0.05661 0.02046 367.24332 -393.49064 -92.37563 0.00783 0.00000 0.00000 0.00000 + C 1.55218 1.25716 10.08004 0.07446 0.01525 0.01328 376.53011 542.18786 -464.18179 0.00005 0.00000 0.00000 0.00000 + C 3.04374 1.29499 10.18494 -0.03539 0.00953 0.01358 -479.18655 -167.84191 -107.27298 -0.01074 0.00000 0.00000 0.00000 + C 7.62664 2.37541 -0.12364 -0.01429 0.04318 -0.01562 61.98637 -324.10922 -1242.53267 -0.00987 0.00000 0.00000 0.00000 + C 1.96405 2.37947 -0.23415 -0.02786 -0.03125 0.00859 -7.95400 372.77329 -320.01020 -0.00211 0.00000 0.00000 0.00000 + C -0.19827 3.62262 -0.09117 0.01897 -0.03567 -0.00806 -877.33475 68.54659 568.11232 0.01121 0.00000 0.00000 0.00000 + C 1.23657 3.57565 -0.09144 -0.00275 0.02078 -0.02467 -32.35703 -197.42362 -371.02175 -0.00586 0.00000 0.00000 0.00000 + C 0.90732 2.51129 9.96296 -0.01785 -0.02757 0.01754 527.09070 -461.28472 -354.50803 0.00479 0.00000 0.00000 0.00000 + C 3.76717 2.52178 10.32586 -0.01219 -0.00042 -0.01129 255.52090 362.72995 654.23964 0.00827 0.00000 0.00000 0.00000 + C 1.60979 3.69501 10.14042 0.02839 0.02635 0.02465 630.40156 100.91519 -479.07474 0.00295 0.00000 0.00000 0.00000 + C 3.03686 3.72480 10.41793 -0.01367 0.02286 -0.03765 128.73496 -242.96019 462.51521 -0.01690 0.00000 0.00000 0.00000 + C 3.37231 -0.04102 -0.07825 -0.02841 -0.03048 -0.02921 -1331.92393 -606.79797 100.68813 0.00380 0.00000 0.00000 0.00000 + C 6.24537 0.00100 -0.14832 -0.05026 -0.00898 -0.00438 202.84722 -646.33201 837.87632 -0.01313 0.00000 0.00000 0.00000 + C 4.09869 1.11673 -0.25696 -0.01036 0.08841 0.02156 656.42818 646.78038 -500.82731 -0.01079 0.00000 0.00000 0.00000 + C 5.50980 1.28966 -0.15150 -0.01779 -0.10978 -0.01271 -774.20726 -590.06111 -932.66838 0.01415 0.00000 0.00000 0.00000 + C 5.17030 0.02246 10.46106 -0.02905 0.02870 -0.03730 369.05728 -565.92369 75.90916 -0.01312 0.00000 0.00000 0.00000 + C -0.51117 0.09312 9.95060 -0.02267 -0.00631 0.03827 322.15275 65.76942 -140.03730 -0.02362 0.00000 0.00000 0.00000 + C 5.80185 1.27155 10.21380 0.05231 0.00258 -0.00503 1222.53483 -265.10097 383.20416 0.01351 0.00000 0.00000 0.00000 + C 7.20249 1.36888 10.00561 0.05994 -0.06891 0.00888 255.97164 -520.66075 -781.10919 -0.01967 0.00000 0.00000 0.00000 + C 3.35366 2.41429 -0.23835 0.02308 -0.03688 0.00774 -1354.11191 204.89976 69.56335 -0.00474 0.00000 0.00000 0.00000 + C 6.16619 2.45854 -0.16161 0.04637 0.02977 0.00184 5.63664 160.85976 1086.79090 0.01464 0.00000 0.00000 0.00000 + C 4.04023 3.63830 -0.08742 0.02363 0.00376 -0.01351 210.74259 -110.99016 871.38511 0.00783 0.00000 0.00000 0.00000 + C 5.46449 3.69209 -0.16862 0.01739 0.00636 0.01585 -955.25534 109.68294 -295.91237 -0.01177 0.00000 0.00000 0.00000 + C 5.19154 2.52146 10.20692 -0.05313 -0.00731 0.02996 -708.34411 766.78853 -1063.15834 0.01899 0.00000 0.00000 0.00000 + C -0.51475 2.54223 10.02177 -0.01376 -0.01271 -0.01600 1002.14105 -769.41728 840.02173 0.02333 0.00000 0.00000 0.00000 + C 5.86150 3.73136 10.30614 0.05281 0.00962 -0.02077 378.94875 1043.47260 454.06855 -0.00721 0.00000 0.00000 0.00000 + C 7.33211 3.74449 10.05308 -0.04621 0.04929 0.01328 800.26006 423.72876 360.25734 0.00756 0.00000 0.00000 0.00000 +32 +time= 211.000 (fs) Energy= -186.47534 (Hartree) Temperature= 587.416 (Given Temp.= 888.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.61242 -0.11714 -0.21270 0.03238 0.08155 0.00237 -1035.13623 211.50737 -197.25679 0.00165 0.00000 0.00000 0.00000 + C 1.93164 -0.09896 -0.23976 0.01021 -0.01586 0.02667 242.22265 -141.39979 -769.34593 0.00086 0.00000 0.00000 0.00000 + C -0.15240 1.23154 -0.32960 -0.04107 -0.09987 0.02719 -509.34318 348.51064 -224.83973 -0.00899 0.00000 0.00000 0.00000 + C 1.22361 1.08287 -0.28443 0.02468 0.08086 -0.00405 53.51871 444.55224 414.48978 0.01012 0.00000 0.00000 0.00000 + C 0.91580 0.02454 10.22652 -0.03064 0.01239 -0.05690 -152.92322 519.41014 1182.54808 -0.00234 0.00000 0.00000 0.00000 + C 3.72876 0.08937 10.34419 0.00786 -0.04760 0.01996 450.57572 -660.16299 -10.92912 0.00446 0.00000 0.00000 0.00000 + C 1.55937 1.26358 10.07567 0.06976 0.00354 0.01587 718.34665 641.92154 -437.11950 0.00583 0.00000 0.00000 0.00000 + C 3.03713 1.29361 10.18438 -0.02142 0.00800 0.01499 -660.81216 -137.90590 -56.10388 -0.01447 0.00000 0.00000 0.00000 + C 7.62669 2.37381 -0.13752 -0.02057 0.04915 -0.00889 5.01769 -160.60021 -1388.58453 -0.00259 0.00000 0.00000 0.00000 + C 1.96277 2.38211 -0.23719 -0.03571 -0.03403 0.00953 -127.29386 263.29543 -303.75717 0.00288 0.00000 0.00000 0.00000 + C -0.20680 3.62183 -0.08547 0.02649 -0.03188 -0.01201 -852.45318 -79.26617 570.14024 0.00681 0.00000 0.00000 0.00000 + C 1.23611 3.57443 -0.09644 -0.00986 0.02450 -0.02360 -46.14430 -121.38121 -499.93101 -0.00751 0.00000 0.00000 0.00000 + C 0.91216 2.50520 9.95994 -0.01575 -0.01507 0.01834 484.65683 -608.38728 -302.26559 0.00816 0.00000 0.00000 0.00000 + C 3.76937 2.52562 10.33234 -0.01756 -0.00828 -0.01459 219.87102 384.12244 647.98308 0.01229 0.00000 0.00000 0.00000 + C 1.61771 3.69721 10.13638 0.01855 0.02577 0.02633 791.88558 219.82102 -404.46526 -0.00121 0.00000 0.00000 0.00000 + C 3.03764 3.72319 10.42124 -0.01193 0.02594 -0.03799 78.66311 -160.94995 331.50486 -0.01123 0.00000 0.00000 0.00000 + C 3.35693 -0.04878 -0.07843 -0.00429 -0.01458 -0.03099 -1538.28069 -775.64628 -17.41626 0.00097 0.00000 0.00000 0.00000 + C 6.24538 -0.00626 -0.13959 -0.06139 -0.00343 -0.00866 1.40447 -725.94890 872.82121 -0.00968 0.00000 0.00000 0.00000 + C 4.10523 1.12739 -0.26137 -0.03534 0.06705 0.02281 654.24054 1065.39177 -440.77553 -0.01414 0.00000 0.00000 0.00000 + C 5.50080 1.27870 -0.16196 0.00055 -0.08912 -0.00777 -899.57261 -1096.20473 -1046.45294 0.01475 0.00000 0.00000 0.00000 + C 5.17299 0.01767 10.46028 -0.02702 0.04105 -0.03604 268.72424 -479.63960 -78.33281 -0.00713 0.00000 0.00000 0.00000 + C -0.50871 0.09355 9.95075 -0.01930 -0.00741 0.03888 246.05723 43.06365 14.36781 -0.01668 0.00000 0.00000 0.00000 + C 5.81708 1.26884 10.21766 0.03283 0.01187 -0.00668 1523.95093 -271.02610 386.30786 0.00794 0.00000 0.00000 0.00000 + C 7.20777 1.36040 9.99768 0.06174 -0.06096 0.01203 528.10312 -847.98113 -793.11516 -0.01469 0.00000 0.00000 0.00000 + C 3.34024 2.41490 -0.23728 0.04378 -0.03392 0.00794 -1342.20687 60.66740 107.09470 -0.00248 0.00000 0.00000 0.00000 + C 6.16823 2.46152 -0.14997 0.03409 0.01586 -0.00436 203.86460 298.19088 1164.21329 0.00754 0.00000 0.00000 0.00000 + C 4.04348 3.63728 -0.07872 0.00659 0.00375 -0.01611 325.09082 -102.01581 869.51578 0.00887 0.00000 0.00000 0.00000 + C 5.45507 3.69353 -0.17109 0.02964 -0.00015 0.01995 -942.12557 143.86442 -247.12746 -0.00904 0.00000 0.00000 0.00000 + C 5.18174 2.52931 10.19689 -0.03087 -0.01497 0.03366 -980.29776 784.64078 -1003.25916 0.01131 0.00000 0.00000 0.00000 + C -0.50467 2.53350 10.03003 -0.02243 -0.00150 -0.01842 1007.56662 -872.86039 825.54477 0.01766 0.00000 0.00000 0.00000 + C 5.86778 3.74287 10.31009 0.04924 -0.00756 -0.02340 628.54745 1151.27548 394.54158 -0.00416 0.00000 0.00000 0.00000 + C 7.33866 3.75110 10.05748 -0.04334 0.03481 0.01321 654.28165 661.14123 440.00480 0.00426 0.00000 0.00000 0.00000 +32 +time= 212.000 (fs) Energy= -186.48031 (Hartree) Temperature= 708.606 (Given Temp.= 887.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.60276 -0.11140 -0.21470 0.04193 0.07214 0.00488 -966.15524 574.18908 -200.26762 0.00084 0.00000 0.00000 0.00000 + C 1.93466 -0.10114 -0.24683 -0.00252 -0.01107 0.02741 302.10329 -218.64130 -706.85703 0.00479 0.00000 0.00000 0.00000 + C -0.15959 1.23099 -0.33084 -0.03116 -0.10105 0.02582 -718.97949 -54.86840 -123.63617 -0.01074 0.00000 0.00000 0.00000 + C 1.22524 1.09106 -0.28018 0.01768 0.07061 -0.00667 162.59936 819.87716 425.05532 0.00403 0.00000 0.00000 0.00000 + C 0.91286 0.03061 10.23671 -0.02028 0.00881 -0.06055 -294.08895 607.20238 1018.76838 -0.00961 0.00000 0.00000 0.00000 + C 3.73390 0.08029 10.34492 0.00050 -0.03516 0.01872 514.37061 -907.79784 73.73626 0.00065 0.00000 0.00000 0.00000 + C 1.57001 1.27058 10.07169 0.06041 -0.00923 0.01818 1064.59577 700.09610 -398.49145 0.01244 0.00000 0.00000 0.00000 + C 3.02916 1.29248 10.18442 -0.00423 0.00506 0.01666 -796.63084 -112.96458 4.30444 -0.01792 0.00000 0.00000 0.00000 + C 7.62587 2.37419 -0.15272 -0.02555 0.05136 -0.00212 -82.51371 38.66463 -1519.53083 0.00532 0.00000 0.00000 0.00000 + C 1.95989 2.38346 -0.24002 -0.04156 -0.03446 0.01027 -288.39865 135.53307 -283.30644 0.00814 0.00000 0.00000 0.00000 + C -0.21476 3.61962 -0.07990 0.03253 -0.02385 -0.01657 -796.36581 -220.80678 557.13907 0.00239 0.00000 0.00000 0.00000 + C 1.23519 3.57418 -0.10278 -0.01648 0.02660 -0.02204 -91.36789 -24.82216 -634.19961 -0.00886 0.00000 0.00000 0.00000 + C 0.91666 2.49807 9.95750 -0.01249 -0.00024 0.01920 449.83771 -713.55102 -244.06208 0.01106 0.00000 0.00000 0.00000 + C 3.77096 2.52937 10.33863 -0.02368 -0.01594 -0.01755 159.58001 374.51615 629.15469 0.01594 0.00000 0.00000 0.00000 + C 1.62696 3.70066 10.13319 0.00568 0.02411 0.02720 924.23213 344.70013 -318.95094 -0.00579 0.00000 0.00000 0.00000 + C 3.03797 3.72258 10.42316 -0.00908 0.02765 -0.03747 32.96554 -60.89724 191.49945 -0.00437 0.00000 0.00000 0.00000 + C 3.34033 -0.05768 -0.07994 0.02101 0.00043 -0.03185 -1659.70894 -889.92357 -150.91807 -0.00137 0.00000 0.00000 0.00000 + C 6.24278 -0.01415 -0.13065 -0.06910 0.00237 -0.01302 -260.82972 -789.24518 894.42852 -0.00549 0.00000 0.00000 0.00000 + C 4.11070 1.14162 -0.26510 -0.05974 0.04360 0.02350 547.11244 1423.34777 -372.74571 -0.01639 0.00000 0.00000 0.00000 + C 5.49123 1.26320 -0.17346 0.02054 -0.06301 -0.00187 -957.51849 -1550.49395 -1149.69901 0.01449 0.00000 0.00000 0.00000 + C 5.17470 0.01430 10.45790 -0.02266 0.05156 -0.03438 171.28511 -336.37107 -237.50577 -0.00085 0.00000 0.00000 0.00000 + C -0.50691 0.09369 9.95256 -0.01444 -0.00836 0.03867 180.10194 14.31325 181.54759 -0.00812 0.00000 0.00000 0.00000 + C 5.83475 1.26646 10.22150 0.01136 0.01976 -0.00833 1766.38581 -238.44013 383.75143 0.00204 0.00000 0.00000 0.00000 + C 7.21605 1.34875 9.98973 0.06128 -0.04974 0.01529 827.35607 -1165.28775 -794.75572 -0.00912 0.00000 0.00000 0.00000 + C 3.32779 2.41410 -0.23580 0.06289 -0.02894 0.00836 -1245.07638 -80.21220 148.28180 -0.00038 0.00000 0.00000 0.00000 + C 6.17186 2.46538 -0.13773 0.01974 -0.00047 -0.01130 363.20460 385.95103 1223.73239 -0.00063 0.00000 0.00000 0.00000 + C 4.04723 3.63635 -0.07013 -0.01154 0.00340 -0.01870 375.06827 -92.81625 859.06582 0.00921 0.00000 0.00000 0.00000 + C 5.44629 3.69506 -0.17287 0.04151 -0.00767 0.02385 -878.58999 152.86782 -178.34705 -0.00534 0.00000 0.00000 0.00000 + C 5.16996 2.53704 10.18762 -0.00518 -0.02108 0.03701 -1177.87977 773.28416 -926.59249 0.00316 0.00000 0.00000 0.00000 + C -0.49488 2.52412 10.03805 -0.03011 0.00955 -0.02078 979.26753 -937.77906 802.28063 0.01080 0.00000 0.00000 0.00000 + C 5.87659 3.75483 10.31330 0.04197 -0.02419 -0.02558 881.09621 1196.16519 321.09517 -0.00136 0.00000 0.00000 0.00000 + C 7.34379 3.75964 10.06274 -0.03937 0.01740 0.01293 512.94149 854.21057 526.02507 0.00104 0.00000 0.00000 0.00000 +32 +time= 213.000 (fs) Energy= -186.48223 (Hartree) Temperature= 835.557 (Given Temp.= 886.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.59422 -0.10218 -0.21663 0.04865 0.05865 0.00791 -853.39924 922.32306 -193.08180 -0.00062 0.00000 0.00000 0.00000 + C 1.93778 -0.10395 -0.25321 -0.01696 -0.00409 0.02743 312.17543 -281.05967 -638.20824 0.00841 0.00000 0.00000 0.00000 + C -0.16861 1.22608 -0.33105 -0.02098 -0.09570 0.02457 -901.76954 -490.84133 -21.59593 -0.01274 0.00000 0.00000 0.00000 + C 1.22773 1.10285 -0.27592 0.00891 0.05512 -0.00918 249.43463 1178.38864 425.94329 -0.00216 0.00000 0.00000 0.00000 + C 0.90885 0.03748 10.24501 -0.00778 0.00478 -0.06328 -401.06126 686.71985 830.11978 -0.01743 0.00000 0.00000 0.00000 + C 3.73942 0.06909 10.34651 -0.00716 -0.02015 0.01691 551.96584 -1120.71145 158.98764 -0.00330 0.00000 0.00000 0.00000 + C 1.58397 1.27767 10.06821 0.04599 -0.02180 0.02007 1396.34426 708.86337 -348.10056 0.01965 0.00000 0.00000 0.00000 + C 3.02047 1.29149 10.18518 0.01573 0.00129 0.01848 -869.60847 -99.10840 75.97368 -0.02061 0.00000 0.00000 0.00000 + C 7.62389 2.37680 -0.16905 -0.02842 0.04870 0.00441 -197.47081 260.98628 -1633.20656 0.01316 0.00000 0.00000 0.00000 + C 1.95503 2.38344 -0.24261 -0.04387 -0.03190 0.01090 -486.00192 -2.52713 -258.77832 0.01326 0.00000 0.00000 0.00000 + C -0.22188 3.61624 -0.07465 0.03702 -0.01233 -0.02153 -712.07469 -338.00320 524.78941 -0.00159 0.00000 0.00000 0.00000 + C 1.23351 3.57506 -0.11050 -0.02221 0.02680 -0.01998 -168.12893 87.25696 -772.04134 -0.00987 0.00000 0.00000 0.00000 + C 0.92094 2.49043 9.95571 -0.00853 0.01565 0.02010 427.41592 -763.74013 -178.65707 0.01308 0.00000 0.00000 0.00000 + C 3.77166 2.53269 10.34461 -0.02982 -0.02278 -0.02006 69.32366 332.13872 597.54257 0.01863 0.00000 0.00000 0.00000 + C 1.63708 3.70537 10.13095 -0.00939 0.02161 0.02730 1012.23042 471.56449 -224.48842 -0.01042 0.00000 0.00000 0.00000 + C 3.03794 3.72311 10.42360 -0.00525 0.02762 -0.03610 -3.57891 53.18541 44.55449 0.00335 0.00000 0.00000 0.00000 + C 3.32349 -0.06717 -0.08291 0.04557 0.01336 -0.03154 -1684.19611 -949.38390 -297.42219 -0.00276 0.00000 0.00000 0.00000 + C 6.23703 -0.02248 -0.12164 -0.07159 0.00819 -0.01744 -574.32752 -833.48163 900.48073 -0.00094 0.00000 0.00000 0.00000 + C 4.11400 1.15870 -0.26807 -0.08045 0.01970 0.02358 329.33868 1707.90354 -297.81528 -0.01727 0.00000 0.00000 0.00000 + C 5.48187 1.24393 -0.18583 0.03894 -0.03458 0.00477 -935.62378 -1926.82814 -1236.80351 0.01324 0.00000 0.00000 0.00000 + C 5.17556 0.01291 10.45390 -0.01591 0.05902 -0.03237 86.17433 -139.00490 -400.78819 0.00514 0.00000 0.00000 0.00000 + C -0.50560 0.09349 9.95616 -0.00797 -0.00943 0.03758 130.77704 -20.43695 359.54356 0.00167 0.00000 0.00000 0.00000 + C 5.85412 1.26475 10.22525 -0.01040 0.02561 -0.01009 1936.71074 -170.37234 374.66443 -0.00395 0.00000 0.00000 0.00000 + C 7.22751 1.33417 9.98189 0.05771 -0.03523 0.01865 1146.46537 -1458.32508 -784.02372 -0.00329 0.00000 0.00000 0.00000 + C 3.31717 2.41200 -0.23385 0.07779 -0.02227 0.00886 -1061.86892 -209.49423 194.38241 0.00133 0.00000 0.00000 0.00000 + C 6.17659 2.46949 -0.12514 0.00508 -0.01668 -0.01879 472.68615 410.52198 1259.82562 -0.00902 0.00000 0.00000 0.00000 + C 4.05075 3.63550 -0.06175 -0.02881 0.00285 -0.02125 351.57508 -84.64572 838.38178 0.00863 0.00000 0.00000 0.00000 + C 5.43867 3.69636 -0.17376 0.05152 -0.01586 0.02743 -761.56581 130.59202 -88.53944 -0.00106 0.00000 0.00000 0.00000 + C 5.15715 2.54440 10.17930 0.02197 -0.02553 0.03976 -1281.18485 736.40825 -832.02541 -0.00485 0.00000 0.00000 0.00000 + C -0.48570 2.51451 10.04574 -0.03586 0.01947 -0.02299 917.97221 -961.53573 768.78348 0.00320 0.00000 0.00000 0.00000 + C 5.88781 3.76658 10.31564 0.03113 -0.03842 -0.02709 1121.35245 1175.13379 233.91761 0.00112 0.00000 0.00000 0.00000 + C 7.34758 3.76952 10.06892 -0.03473 -0.00170 0.01239 379.91853 987.51358 617.68549 -0.00199 0.00000 0.00000 0.00000 +32 +time= 214.000 (fs) Energy= -186.47977 (Hartree) Temperature= 954.765 (Given Temp.= 885.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.58718 -0.08980 -0.21836 0.05105 0.04143 0.01145 -704.59283 1237.36459 -172.59810 -0.00253 0.00000 0.00000 0.00000 + C 1.94040 -0.10714 -0.25886 -0.03188 0.00447 0.02680 261.31746 -318.09925 -565.13484 0.01134 0.00000 0.00000 0.00000 + C -0.17915 1.21674 -0.33023 -0.01124 -0.08268 0.02329 -1054.19774 -934.39413 82.11134 -0.01470 0.00000 0.00000 0.00000 + C 1.23078 1.11781 -0.27176 -0.00155 0.03461 -0.01153 304.88775 1496.13159 416.38004 -0.00771 0.00000 0.00000 0.00000 + C 0.90423 0.04503 10.25118 0.00625 0.00023 -0.06494 -462.20132 754.93167 617.17434 -0.02532 0.00000 0.00000 0.00000 + C 3.74502 0.05624 10.34894 -0.01409 -0.00340 0.01462 559.70679 -1284.80999 242.44928 -0.00702 0.00000 0.00000 0.00000 + C 1.60088 1.28432 10.06534 0.02626 -0.03280 0.02124 1690.20108 664.86178 -286.36470 0.02711 0.00000 0.00000 0.00000 + C 3.01184 1.29048 10.18678 0.03780 -0.00270 0.02036 -862.76237 -100.49529 160.40718 -0.02208 0.00000 0.00000 0.00000 + C 7.62056 2.38168 -0.18633 -0.02862 0.04079 0.01058 -332.76984 487.49250 -1727.81703 0.02018 0.00000 0.00000 0.00000 + C 1.94796 2.38204 -0.24491 -0.04136 -0.02581 0.01133 -707.45998 -139.17345 -230.05795 0.01782 0.00000 0.00000 0.00000 + C -0.22791 3.61210 -0.06996 0.03987 0.00162 -0.02662 -603.18565 -414.23584 469.23845 -0.00482 0.00000 0.00000 0.00000 + C 1.23076 3.57714 -0.11961 -0.02668 0.02513 -0.01753 -274.84146 207.99727 -911.11035 -0.01049 0.00000 0.00000 0.00000 + C 0.92514 2.48293 9.95466 -0.00429 0.03102 0.02100 420.66391 -749.86830 -105.01003 0.01387 0.00000 0.00000 0.00000 + C 3.77112 2.53527 10.35014 -0.03495 -0.02831 -0.02207 -53.42641 257.78829 553.33267 0.01979 0.00000 0.00000 0.00000 + C 1.64750 3.71134 10.12971 -0.02564 0.01854 0.02667 1042.44369 596.82244 -123.19860 -0.01472 0.00000 0.00000 0.00000 + C 3.03767 3.72486 10.42253 -0.00077 0.02546 -0.03393 -26.29405 175.04304 -106.70603 0.01152 0.00000 0.00000 0.00000 + C 3.30743 -0.07675 -0.08744 0.06764 0.02409 -0.03012 -1606.31155 -958.21194 -452.95452 -0.00306 0.00000 0.00000 0.00000 + C 6.22783 -0.03105 -0.11276 -0.06757 0.01380 -0.02189 -920.50339 -856.38838 888.55426 0.00363 0.00000 0.00000 0.00000 + C 4.11408 1.17781 -0.27025 -0.09414 -0.00393 0.02319 8.04155 1910.93482 -217.56932 -0.01686 0.00000 0.00000 0.00000 + C 5.47353 1.22184 -0.19885 0.05218 -0.00618 0.01165 -834.06931 -2208.72345 -1302.31363 0.01092 0.00000 0.00000 0.00000 + C 5.17580 0.01395 10.44823 -0.00691 0.06234 -0.03005 24.10198 103.82109 -567.06472 0.01031 0.00000 0.00000 0.00000 + C -0.50454 0.09286 9.96161 0.00021 -0.01110 0.03568 105.80400 -62.21825 545.41310 0.01219 0.00000 0.00000 0.00000 + C 5.87438 1.26403 10.22882 -0.03086 0.02929 -0.01200 2026.85873 -72.64324 357.60511 -0.00982 0.00000 0.00000 0.00000 + C 7.24224 1.31706 9.97431 0.05022 -0.01745 0.02213 1473.09235 -1710.43325 -758.65755 0.00243 0.00000 0.00000 0.00000 + C 3.30914 2.40881 -0.23139 0.08611 -0.01409 0.00937 -802.89102 -319.35117 245.88742 0.00257 0.00000 0.00000 0.00000 + C 6.18186 2.47316 -0.11247 -0.00850 -0.03103 -0.02653 527.28174 367.69265 1267.08708 -0.01670 0.00000 0.00000 0.00000 + C 4.05327 3.63472 -0.05369 -0.04315 0.00212 -0.02377 252.78861 -78.32087 805.84697 0.00708 0.00000 0.00000 0.00000 + C 5.43273 3.69708 -0.17353 0.05802 -0.02432 0.03058 -594.06951 71.81487 22.74573 0.00334 0.00000 0.00000 0.00000 + C 5.14439 2.55119 10.17211 0.04841 -0.02854 0.04183 -1276.26487 678.39802 -719.66415 -0.01227 0.00000 0.00000 0.00000 + C -0.47742 2.50506 10.05298 -0.03900 0.02757 -0.02500 828.38799 -945.06836 723.94339 -0.00457 0.00000 0.00000 0.00000 + C 5.90113 3.77751 10.31698 0.01683 -0.04875 -0.02777 1332.51392 1092.44793 134.34999 0.00335 0.00000 0.00000 0.00000 + C 7.35016 3.78001 10.07606 -0.02964 -0.02138 0.01155 257.74974 1048.89260 713.69519 -0.00477 0.00000 0.00000 0.00000 +32 +time= 215.000 (fs) Energy= -186.47239 (Hartree) Temperature= 1056.802 (Given Temp.= 884.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.58183 -0.07481 -0.21971 0.04819 0.02076 0.01545 -534.81306 1499.84939 -135.46889 -0.00446 0.00000 0.00000 0.00000 + C 1.94183 -0.11034 -0.26375 -0.04546 0.01372 0.02570 142.95857 -320.91313 -489.42745 0.01328 0.00000 0.00000 0.00000 + C -0.19090 1.20321 -0.32836 -0.00203 -0.06149 0.02167 -1174.95047 -1352.42996 187.43808 -0.01610 0.00000 0.00000 0.00000 + C 1.23397 1.13528 -0.26780 -0.01342 0.00959 -0.01363 319.26674 1747.27596 395.83677 -0.01195 0.00000 0.00000 0.00000 + C 0.89955 0.05311 10.25500 0.02101 -0.00488 -0.06529 -467.32743 807.93489 382.01864 -0.03273 0.00000 0.00000 0.00000 + C 3.75040 0.04236 10.35216 -0.01924 0.01438 0.01198 538.04360 -1387.92138 321.73914 -0.01012 0.00000 0.00000 0.00000 + C 1.62007 1.29002 10.06319 0.00142 -0.04103 0.02147 1919.00823 570.41075 -215.20487 0.03435 0.00000 0.00000 0.00000 + C 3.00423 1.28929 10.18937 0.06111 -0.00653 0.02225 -760.54670 -118.98909 258.58541 -0.02201 0.00000 0.00000 0.00000 + C 7.61578 2.38863 -0.20435 -0.02616 0.02816 0.01633 -478.13174 695.57259 -1801.59859 0.02565 0.00000 0.00000 0.00000 + C 1.93862 2.37945 -0.24688 -0.03334 -0.01583 0.01158 -933.13731 -259.17023 -197.40585 0.02147 0.00000 0.00000 0.00000 + C -0.23265 3.60774 -0.06608 0.04100 0.01643 -0.03147 -474.25562 -435.87815 387.79343 -0.00731 0.00000 0.00000 0.00000 + C 1.22668 3.58043 -0.13010 -0.02962 0.02171 -0.01467 -407.91815 329.79810 -1048.82035 -0.01063 0.00000 0.00000 0.00000 + C 0.92946 2.47624 9.95444 -0.00002 0.04450 0.02194 431.32277 -668.90000 -22.35235 0.01323 0.00000 0.00000 0.00000 + C 3.76906 2.53681 10.35511 -0.03770 -0.03218 -0.02369 -206.57238 154.45159 497.14380 0.01904 0.00000 0.00000 0.00000 + C 1.65755 3.71851 10.12954 -0.04189 0.01514 0.02538 1004.65573 717.27598 -17.57958 -0.01838 0.00000 0.00000 0.00000 + C 3.03736 3.72782 10.41994 0.00387 0.02093 -0.03106 -31.38210 296.01863 -259.10903 0.01970 0.00000 0.00000 0.00000 + C 3.29315 -0.08596 -0.09357 0.08545 0.03297 -0.02783 -1427.72702 -921.23448 -612.94832 -0.00249 0.00000 0.00000 0.00000 + C 6.21510 -0.03961 -0.10419 -0.05667 0.01901 -0.02627 -1272.96703 -856.41554 856.23335 0.00799 0.00000 0.00000 0.00000 + C 4.11014 1.19807 -0.27158 -0.09792 -0.02755 0.02235 -394.03173 2025.83076 -133.30786 -0.01553 0.00000 0.00000 0.00000 + C 5.46685 1.19797 -0.21227 0.05726 0.02101 0.01835 -668.39828 -2387.42733 -1342.21464 0.00761 0.00000 0.00000 0.00000 + C 5.17576 0.01773 10.44088 0.00381 0.06110 -0.02743 -3.77842 377.60506 -734.62820 0.01424 0.00000 0.00000 0.00000 + C -0.50340 0.09172 9.96897 0.00985 -0.01394 0.03303 113.98222 -113.97174 735.68132 0.02302 0.00000 0.00000 0.00000 + C 5.89473 1.26450 10.23213 -0.04856 0.03086 -0.01420 2034.57785 47.60385 330.99587 -0.01534 0.00000 0.00000 0.00000 + C 7.26013 1.29803 9.96715 0.03807 0.00348 0.02564 1789.42184 -1902.99019 -716.24033 0.00765 0.00000 0.00000 0.00000 + C 3.30424 2.40479 -0.22836 0.08618 -0.00437 0.00985 -489.92852 -401.62260 302.96235 0.00352 0.00000 0.00000 0.00000 + C 6.18714 2.47577 -0.10006 -0.02017 -0.04264 -0.03416 527.28474 260.32729 1241.00049 -0.02302 0.00000 0.00000 0.00000 + C 4.05413 3.63397 -0.04609 -0.05269 0.00128 -0.02630 85.65796 -74.63604 759.80642 0.00462 0.00000 0.00000 0.00000 + C 5.42886 3.69681 -0.17198 0.05955 -0.03276 0.03325 -386.88422 -27.25707 155.17114 0.00737 0.00000 0.00000 0.00000 + C 5.13281 2.55722 10.16620 0.07189 -0.03038 0.04319 -1157.17279 603.11044 -590.29942 -0.01883 0.00000 0.00000 0.00000 + C -0.47023 2.49613 10.05965 -0.03924 0.03354 -0.02678 718.66648 -892.31289 666.96296 -0.01202 0.00000 0.00000 0.00000 + C 5.91609 3.78710 10.31723 -0.00053 -0.05442 -0.02747 1496.33167 959.26496 24.88935 0.00548 0.00000 0.00000 0.00000 + C 7.35165 3.79030 10.08418 -0.02398 -0.04058 0.01040 148.74458 1029.73963 812.34720 -0.00730 0.00000 0.00000 0.00000 +32 +time= 216.000 (fs) Energy= -186.45992 (Hartree) Temperature= 1134.552 (Given Temp.= 883.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.57818 -0.05791 -0.22049 0.03980 -0.00347 0.01973 -364.85252 1689.52308 -78.49503 -0.00592 0.00000 0.00000 0.00000 + C 1.94141 -0.11318 -0.26788 -0.05554 0.02291 0.02438 -41.68729 -283.86382 -412.48152 0.01401 0.00000 0.00000 0.00000 + C -0.20353 1.18615 -0.32543 0.00725 -0.03243 0.01933 -1262.72164 -1706.26924 292.70461 -0.01629 0.00000 0.00000 0.00000 + C 1.23681 1.15434 -0.26416 -0.02636 -0.01916 -0.01530 283.40886 1905.87420 364.30737 -0.01448 0.00000 0.00000 0.00000 + C 0.89546 0.06152 10.25629 0.03566 -0.01040 -0.06426 -409.01674 841.48215 128.75759 -0.03904 0.00000 0.00000 0.00000 + C 3.75532 0.02816 10.35610 -0.02169 0.03248 0.00915 492.03925 -1419.88900 394.65700 -0.01239 0.00000 0.00000 0.00000 + C 1.64061 1.29435 10.06181 -0.02716 -0.04556 0.02061 2054.26788 433.46169 -137.87466 0.04080 0.00000 0.00000 0.00000 + C 2.99873 1.28774 10.19308 0.08415 -0.00992 0.02404 -550.57412 -154.89621 371.12238 -0.02032 0.00000 0.00000 0.00000 + C 7.60956 2.39726 -0.22288 -0.02151 0.01229 0.02182 -622.12858 862.76325 -1853.01844 0.02898 0.00000 0.00000 0.00000 + C 1.92724 2.37601 -0.24849 -0.02002 -0.00194 0.01163 -1138.44377 -344.26520 -161.13030 0.02387 0.00000 0.00000 0.00000 + C -0.23596 3.60379 -0.06329 0.04031 0.03051 -0.03584 -330.97197 -394.98736 279.47529 -0.00932 0.00000 0.00000 0.00000 + C 1.22106 3.58488 -0.14192 -0.03085 0.01702 -0.01145 -561.98900 444.78061 -1182.07752 -0.01016 0.00000 0.00000 0.00000 + C 0.93406 2.47101 9.95514 0.00398 0.05499 0.02288 460.26889 -523.76103 69.97184 0.01114 0.00000 0.00000 0.00000 + C 3.76524 2.53709 10.35941 -0.03678 -0.03408 -0.02499 -381.61948 27.33476 429.43938 0.01614 0.00000 0.00000 0.00000 + C 1.66648 3.72682 10.13044 -0.05673 0.01146 0.02359 893.25993 830.25366 89.78089 -0.02119 0.00000 0.00000 0.00000 + C 3.03719 3.73187 10.41585 0.00789 0.01401 -0.02773 -16.96774 405.38226 -409.24574 0.02740 0.00000 0.00000 0.00000 + C 3.28157 -0.09439 -0.10130 0.09699 0.04054 -0.02502 -1158.67354 -842.33960 -773.10194 -0.00154 0.00000 0.00000 0.00000 + C 6.19909 -0.04794 -0.09618 -0.03943 0.02357 -0.03026 -1600.83933 -832.80996 801.68340 0.01213 0.00000 0.00000 0.00000 + C 4.10175 1.21851 -0.27205 -0.09022 -0.05198 0.02108 -839.02572 2044.47202 -46.69244 -0.01351 0.00000 0.00000 0.00000 + C 5.46216 1.17338 -0.22581 0.05277 0.04682 0.02456 -468.68059 -2458.35696 -1354.10704 0.00339 0.00000 0.00000 0.00000 + C 5.17589 0.02437 10.43187 0.01534 0.05544 -0.02452 12.26443 664.14452 -901.27640 0.01677 0.00000 0.00000 0.00000 + C -0.50177 0.08991 9.97823 0.02056 -0.01854 0.02986 163.73082 -181.21919 926.43614 0.03370 0.00000 0.00000 0.00000 + C 5.91437 1.26633 10.23506 -0.06252 0.03066 -0.01672 1964.03146 182.70652 292.63446 -0.02023 0.00000 0.00000 0.00000 + C 7.28086 1.27787 9.96060 0.02126 0.02723 0.02912 2072.57769 -2016.21748 -654.81311 0.01205 0.00000 0.00000 0.00000 + C 3.30270 2.40032 -0.22471 0.07726 0.00709 0.01015 -154.61461 -447.31906 365.49400 0.00459 0.00000 0.00000 0.00000 + C 6.19190 2.47672 -0.08827 -0.02951 -0.05124 -0.04126 476.56417 95.61797 1178.62122 -0.02771 0.00000 0.00000 0.00000 + C 4.05279 3.63323 -0.03911 -0.05604 0.00034 -0.02880 -133.76331 -74.20926 698.61851 0.00136 0.00000 0.00000 0.00000 + C 5.42728 3.69512 -0.16890 0.05520 -0.04082 0.03534 -158.43205 -169.10735 307.76476 0.01066 0.00000 0.00000 0.00000 + C 5.12354 2.56236 10.16175 0.09040 -0.03128 0.04405 -927.85520 513.87956 -445.38776 -0.02436 0.00000 0.00000 0.00000 + C -0.46424 2.48804 10.06562 -0.03666 0.03726 -0.02824 599.36283 -809.06011 597.46478 -0.01870 0.00000 0.00000 0.00000 + C 5.93204 3.79501 10.31632 -0.02027 -0.05552 -0.02624 1594.79958 791.26382 -90.79094 0.00768 0.00000 0.00000 0.00000 + C 7.35221 3.79956 10.09330 -0.01747 -0.05824 0.00890 56.28142 925.63077 911.55922 -0.00952 0.00000 0.00000 0.00000 +32 +time= 217.000 (fs) Energy= -186.44255 (Hartree) Temperature= 1182.121 (Given Temp.= 882.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.57599 -0.04007 -0.22049 0.02618 -0.03141 0.02407 -218.65587 1784.39561 0.68070 -0.00652 0.00000 0.00000 0.00000 + C 1.93859 -0.11523 -0.27123 -0.06004 0.03137 0.02305 -281.48777 -204.48342 -335.15050 0.01336 0.00000 0.00000 0.00000 + C -0.21667 1.16660 -0.32149 0.01767 0.00351 0.01598 -1313.77396 -1955.51000 394.26911 -0.01477 0.00000 0.00000 0.00000 + C 1.23870 1.17382 -0.26093 -0.03988 -0.05033 -0.01642 189.26647 1947.85031 322.70740 -0.01515 0.00000 0.00000 0.00000 + C 0.89263 0.07004 10.25492 0.04932 -0.01613 -0.06182 -283.36567 851.70420 -137.13143 -0.04351 0.00000 0.00000 0.00000 + C 3.75963 0.01443 10.36070 -0.02080 0.05029 0.00617 431.38959 -1373.45075 459.41389 -0.01374 0.00000 0.00000 0.00000 + C 1.66133 1.29703 10.06122 -0.05695 -0.04611 0.01885 2071.71953 267.13667 -58.78237 0.04575 0.00000 0.00000 0.00000 + C 2.99646 1.28567 10.19806 0.10440 -0.01277 0.02558 -227.12707 -207.30309 497.91525 -0.01713 0.00000 0.00000 0.00000 + C 7.60202 2.40697 -0.24168 -0.01539 -0.00457 0.02714 -754.33652 971.22456 -1880.13046 0.02965 0.00000 0.00000 0.00000 + C 1.91426 2.37226 -0.24971 -0.00264 0.01539 0.01145 -1297.83209 -374.88825 -121.90133 0.02467 0.00000 0.00000 0.00000 + C -0.23777 3.60089 -0.06184 0.03752 0.04229 -0.03957 -180.38796 -290.40189 144.67741 -0.01116 0.00000 0.00000 0.00000 + C 1.21376 3.59035 -0.15500 -0.03027 0.01150 -0.00790 -730.18373 546.32525 -1307.64140 -0.00899 0.00000 0.00000 0.00000 + C 0.93913 2.46778 9.95686 0.00744 0.06192 0.02376 507.14744 -323.02412 172.22293 0.00787 0.00000 0.00000 0.00000 + C 3.75961 2.53592 10.36291 -0.03122 -0.03386 -0.02614 -563.42317 -116.37658 350.69538 0.01135 0.00000 0.00000 0.00000 + C 1.67357 3.73615 10.13240 -0.06865 0.00743 0.02147 709.09124 933.09269 196.38180 -0.02299 0.00000 0.00000 0.00000 + C 3.03735 3.73679 10.41031 0.01052 0.00493 -0.02420 15.59239 491.49540 -554.12555 0.03412 0.00000 0.00000 0.00000 + C 3.27337 -0.10163 -0.11060 0.10046 0.04709 -0.02212 -819.87302 -724.00004 -930.06432 -0.00093 0.00000 0.00000 0.00000 + C 6.18036 -0.05580 -0.08893 -0.01731 0.02713 -0.03352 -1873.13180 -786.26176 724.61789 0.01608 0.00000 0.00000 0.00000 + C 4.08896 1.23807 -0.27165 -0.07150 -0.07796 0.01926 -1278.62736 1955.32720 40.32866 -0.01090 0.00000 0.00000 0.00000 + C 5.45942 1.14920 -0.23919 0.03954 0.07124 0.02996 -273.84158 -2418.11227 -1337.13683 -0.00137 0.00000 0.00000 0.00000 + C 5.17667 0.03381 10.42122 0.02630 0.04607 -0.02122 78.52928 943.92257 -1064.43094 0.01795 0.00000 0.00000 0.00000 + C -0.49914 0.08719 9.98938 0.03147 -0.02504 0.02643 262.12517 -272.14620 1114.10118 0.04351 0.00000 0.00000 0.00000 + C 5.93262 1.26958 10.23746 -0.07220 0.02903 -0.01955 1824.66166 325.45499 240.30891 -0.02422 0.00000 0.00000 0.00000 + C 7.30384 1.25756 9.95487 0.00062 0.05289 0.03244 2297.89929 -2030.91908 -572.95457 0.01534 0.00000 0.00000 0.00000 + C 3.30435 2.39586 -0.22038 0.05971 0.02036 0.01034 165.12600 -446.11387 432.61618 0.00619 0.00000 0.00000 0.00000 + C 6.19572 2.47555 -0.07748 -0.03623 -0.05680 -0.04752 381.54091 -116.90613 1079.06733 -0.03076 0.00000 0.00000 0.00000 + C 4.04898 3.63245 -0.03290 -0.05261 -0.00051 -0.03117 -381.68740 -77.58234 621.11291 -0.00245 0.00000 0.00000 0.00000 + C 5.42795 3.69157 -0.16411 0.04495 -0.04821 0.03680 66.89147 -354.35372 478.65211 0.01308 0.00000 0.00000 0.00000 + C 5.11751 2.56650 10.15889 0.10246 -0.03140 0.04454 -602.19530 413.70327 -286.21601 -0.02888 0.00000 0.00000 0.00000 + C -0.45942 2.48102 10.07078 -0.03162 0.03893 -0.02931 481.78909 -702.55165 515.75463 -0.02427 0.00000 0.00000 0.00000 + C 5.94816 3.80107 10.31424 -0.04123 -0.05284 -0.02428 1611.81393 605.65393 -208.64228 0.01003 0.00000 0.00000 0.00000 + C 7.35207 3.80693 10.10338 -0.00980 -0.07336 0.00701 -14.65321 737.09847 1008.78434 -0.01123 0.00000 0.00000 0.00000 +32 +time= 218.000 (fs) Energy= -186.42137 (Hartree) Temperature= 1197.525 (Given Temp.= 881.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.57479 -0.02245 -0.21945 0.00830 -0.06271 0.02822 -120.64140 1761.26343 103.40720 -0.00594 0.00000 0.00000 0.00000 + C 1.93304 -0.11606 -0.27381 -0.05778 0.03854 0.02183 -554.94615 -83.47023 -257.63375 0.01134 0.00000 0.00000 0.00000 + C -0.22987 1.14598 -0.31662 0.03005 0.04452 0.01152 -1320.04634 -2061.95481 486.92601 -0.01140 0.00000 0.00000 0.00000 + C 1.23901 1.19236 -0.25820 -0.05292 -0.08160 -0.01699 30.96770 1854.21831 272.79447 -0.01407 0.00000 0.00000 0.00000 + C 0.89172 0.07840 10.25083 0.06109 -0.02178 -0.05810 -90.74460 835.79808 -409.13071 -0.04549 0.00000 0.00000 0.00000 + C 3.76333 0.00198 10.36584 -0.01636 0.06697 0.00316 369.47367 -1244.31786 514.29604 -0.01416 0.00000 0.00000 0.00000 + C 1.68090 1.29790 10.06140 -0.08388 -0.04293 0.01650 1957.51172 87.14092 17.97627 0.04834 0.00000 0.00000 0.00000 + C 2.99849 1.28292 10.20444 0.11836 -0.01507 0.02652 203.78119 -274.62614 637.92242 -0.01275 0.00000 0.00000 0.00000 + C 7.59335 2.41709 -0.26049 -0.00852 -0.02026 0.03246 -866.78339 1012.03687 -1881.06441 0.02738 0.00000 0.00000 0.00000 + C 1.90036 2.36894 -0.25052 0.01668 0.03464 0.01099 -1389.65582 -332.57081 -80.61460 0.02377 0.00000 0.00000 0.00000 + C -0.23808 3.59961 -0.06199 0.03207 0.05055 -0.04253 -31.66221 -128.17455 -14.98137 -0.01305 0.00000 0.00000 0.00000 + C 1.20472 3.59664 -0.16922 -0.02767 0.00566 -0.00411 -904.58269 629.27249 -1422.42628 -0.00701 0.00000 0.00000 0.00000 + C 0.94483 2.46698 9.95970 0.01005 0.06524 0.02455 570.31652 -79.10775 284.25836 0.00385 0.00000 0.00000 0.00000 + C 3.75229 2.53324 10.36552 -0.02066 -0.03149 -0.02709 -731.51303 -267.95851 261.09835 0.00528 0.00000 0.00000 0.00000 + C 1.67818 3.74637 10.13540 -0.07626 0.00293 0.01918 460.42545 1022.69070 300.15826 -0.02369 0.00000 0.00000 0.00000 + C 3.03796 3.74222 10.40339 0.01107 -0.00564 -0.02075 61.37253 542.99949 -691.61657 0.03931 0.00000 0.00000 0.00000 + C 3.26894 -0.10731 -0.12142 0.09497 0.05283 -0.01937 -442.53308 -568.19846 -1082.04984 -0.00127 0.00000 0.00000 0.00000 + C 6.15973 -0.06300 -0.08266 0.00738 0.02910 -0.03564 -2063.22905 -719.44310 626.78182 0.01968 0.00000 0.00000 0.00000 + C 4.07233 1.25551 -0.27040 -0.04443 -0.10536 0.01678 -1662.80883 1744.35075 124.99403 -0.00783 0.00000 0.00000 0.00000 + C 5.45820 1.12656 -0.25211 0.02035 0.09400 0.03439 -122.30612 -2264.53855 -1292.36811 -0.00614 0.00000 0.00000 0.00000 + C 5.17863 0.04580 10.40901 0.03535 0.03400 -0.01754 195.48652 1198.88667 -1220.90953 0.01787 0.00000 0.00000 0.00000 + C -0.49502 0.08323 10.00233 0.04118 -0.03278 0.02291 412.52502 -395.77130 1295.96245 0.05193 0.00000 0.00000 0.00000 + C 5.94892 1.27428 10.23918 -0.07759 0.02632 -0.02246 1630.10259 469.39152 171.96568 -0.02720 0.00000 0.00000 0.00000 + C 7.32827 1.23825 9.95017 -0.02216 0.07872 0.03537 2443.15336 -1931.53948 -470.16980 0.01746 0.00000 0.00000 0.00000 + C 3.30865 2.39199 -0.21535 0.03505 0.03530 0.01031 429.87909 -387.02754 503.59028 0.00851 0.00000 0.00000 0.00000 + C 6.19823 2.47189 -0.06804 -0.04036 -0.05958 -0.05266 250.76025 -366.31405 943.55529 -0.03215 0.00000 0.00000 0.00000 + C 4.04268 3.63161 -0.02763 -0.04288 -0.00116 -0.03322 -629.68668 -84.57245 526.85064 -0.00637 0.00000 0.00000 0.00000 + C 5.43057 3.68576 -0.15746 0.02981 -0.05440 0.03756 262.64119 -581.86217 665.30907 0.01456 0.00000 0.00000 0.00000 + C 5.11549 2.56955 10.15775 0.10744 -0.03080 0.04481 -202.82206 305.54044 -114.05810 -0.03249 0.00000 0.00000 0.00000 + C -0.45565 2.47522 10.07501 -0.02477 0.03885 -0.02991 376.86495 -580.23341 422.87653 -0.02840 0.00000 0.00000 0.00000 + C 5.96352 3.80525 10.31099 -0.06196 -0.04757 -0.02190 1536.08219 417.97539 -325.04560 0.01254 0.00000 0.00000 0.00000 + C 7.35149 3.81163 10.11440 -0.00081 -0.08498 0.00481 -57.38250 470.11611 1101.34550 -0.01240 0.00000 0.00000 0.00000 +32 +time= 219.000 (fs) Energy= -186.39928 (Hartree) Temperature= 1189.178 (Given Temp.= 880.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.57386 -0.00647 -0.21716 -0.01221 -0.09567 0.03183 -92.43936 1598.34001 229.69439 -0.00412 0.00000 0.00000 0.00000 + C 1.92471 -0.11531 -0.27560 -0.04906 0.04394 0.02067 -833.70454 75.64576 -179.88027 0.00817 0.00000 0.00000 0.00000 + C -0.24257 1.12604 -0.31097 0.04424 0.08760 0.00613 -1270.10173 -1994.23030 564.74785 -0.00630 0.00000 0.00000 0.00000 + C 1.23709 1.20853 -0.25603 -0.06380 -0.10954 -0.01694 -192.47033 1616.35382 216.62157 -0.01176 0.00000 0.00000 0.00000 + C 0.89336 0.08632 10.24402 0.06999 -0.02691 -0.05321 163.89031 792.44529 -680.54234 -0.04430 0.00000 0.00000 0.00000 + C 3.76654 -0.00834 10.37142 -0.00875 0.08154 0.00012 321.63601 -1032.75487 558.16747 -0.01370 0.00000 0.00000 0.00000 + C 1.69806 1.29699 10.06230 -0.10330 -0.03659 0.01418 1716.03367 -90.45694 89.32799 0.04778 0.00000 0.00000 0.00000 + C 3.00569 1.27937 10.21232 0.12222 -0.01681 0.02634 719.59893 -354.98624 788.51370 -0.00758 0.00000 0.00000 0.00000 + C 7.58381 2.42695 -0.27903 -0.00116 -0.03305 0.03786 -954.25037 985.55612 -1853.93652 0.02234 0.00000 0.00000 0.00000 + C 1.88636 2.36689 -0.25090 0.03512 0.05315 0.01026 -1400.73510 -204.75600 -38.52650 0.02110 0.00000 0.00000 0.00000 + C -0.23705 3.60040 -0.06396 0.02329 0.05453 -0.04471 102.97442 79.40110 -196.83873 -0.01496 0.00000 0.00000 0.00000 + C 1.19396 3.60354 -0.18446 -0.02264 0.00014 -0.00021 -1075.78426 690.50586 -1523.87554 -0.00397 0.00000 0.00000 0.00000 + C 0.95130 2.46892 9.96376 0.01154 0.06503 0.02520 646.73202 193.93672 405.58919 -0.00038 0.00000 0.00000 0.00000 + C 3.74366 2.52906 10.36714 -0.00566 -0.02683 -0.02780 -862.68527 -417.82469 161.24860 -0.00117 0.00000 0.00000 0.00000 + C 1.67981 3.75733 10.13940 -0.07825 -0.00230 0.01681 162.96286 1095.54280 399.56747 -0.02325 0.00000 0.00000 0.00000 + C 3.03908 3.74773 10.39519 0.00930 -0.01679 -0.01765 112.09754 551.03343 -820.74624 0.04244 0.00000 0.00000 0.00000 + C 3.26830 -0.11108 -0.13371 0.08100 0.05777 -0.01675 -64.44085 -376.88557 -1228.33747 -0.00289 0.00000 0.00000 0.00000 + C 6.13819 -0.06938 -0.07754 0.03203 0.02869 -0.03652 -2153.67631 -638.04547 512.15680 0.02259 0.00000 0.00000 0.00000 + C 4.05283 1.26950 -0.26836 -0.01296 -0.13276 0.01363 -1950.12048 1398.89067 203.84184 -0.00454 0.00000 0.00000 0.00000 + C 5.45777 1.10658 -0.26433 -0.00108 0.11423 0.03792 -42.94892 -1998.13830 -1222.22316 -0.01045 0.00000 0.00000 0.00000 + C 5.18220 0.05994 10.39534 0.04143 0.02009 -0.01353 357.48866 1414.38163 -1367.58958 0.01674 0.00000 0.00000 0.00000 + C -0.48890 0.07765 10.01704 0.04787 -0.03996 0.01940 612.13738 -558.67970 1470.05394 0.05830 0.00000 0.00000 0.00000 + C 5.96288 1.28037 10.24005 -0.07900 0.02294 -0.02521 1396.06753 609.15583 86.57625 -0.02905 0.00000 0.00000 0.00000 + C 7.35320 1.22114 9.94669 -0.04461 0.10194 0.03771 2493.06216 -1710.52555 -347.30278 0.01835 0.00000 0.00000 0.00000 + C 3.31469 2.38939 -0.20958 0.00592 0.05081 0.01005 604.42855 -259.63494 577.27660 0.01152 0.00000 0.00000 0.00000 + C 6.19916 2.46548 -0.06029 -0.04218 -0.05996 -0.05650 93.72781 -641.57161 775.16751 -0.03196 0.00000 0.00000 0.00000 + C 4.03419 3.63066 -0.02346 -0.02819 -0.00147 -0.03471 -849.41298 -94.50943 416.62405 -0.00982 0.00000 0.00000 0.00000 + C 5.43462 3.67728 -0.14882 0.01170 -0.05828 0.03752 404.99972 -847.79175 864.54014 0.01506 0.00000 0.00000 0.00000 + C 5.11791 2.57148 10.15845 0.10570 -0.02945 0.04484 242.50250 192.46200 69.99464 -0.03542 0.00000 0.00000 0.00000 + C -0.45271 2.47072 10.07821 -0.01690 0.03742 -0.02986 293.65462 -449.15001 320.60506 -0.03083 0.00000 0.00000 0.00000 + C 5.97715 3.80765 10.30661 -0.08072 -0.04080 -0.01937 1363.03105 240.16424 -437.42660 0.01508 0.00000 0.00000 0.00000 + C 7.35085 3.81299 10.12627 0.00919 -0.09244 0.00236 -64.25525 136.12611 1186.91067 -0.01303 0.00000 0.00000 0.00000 +32 +time= 220.000 (fs) Energy= -186.38122 (Hartree) Temperature= 1181.624 (Given Temp.= 879.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.57237 0.00634 -0.21338 -0.03254 -0.12641 0.03450 -149.52557 1281.29343 377.87726 -0.00169 0.00000 0.00000 0.00000 + C 1.91382 -0.11264 -0.27663 -0.03540 0.04717 0.01930 -1088.99531 266.60620 -102.08522 0.00433 0.00000 0.00000 0.00000 + C -0.25410 1.10870 -0.30475 0.05829 0.12795 0.00021 -1153.27639 -1733.75118 622.49326 -0.00022 0.00000 0.00000 0.00000 + C 1.23234 1.22094 -0.25447 -0.07056 -0.12995 -0.01636 -474.43942 1241.36004 156.79414 -0.00893 0.00000 0.00000 0.00000 + C 0.89807 0.09354 10.23457 0.07495 -0.03126 -0.04728 470.55958 722.47908 -944.84014 -0.03932 0.00000 0.00000 0.00000 + C 3.76957 -0.01579 10.37732 0.00122 0.09267 -0.00292 302.47766 -744.10526 590.00144 -0.01247 0.00000 0.00000 0.00000 + C 1.71179 1.29448 10.06384 -0.11139 -0.02751 0.01246 1373.17808 -251.06858 154.60691 0.04364 0.00000 0.00000 0.00000 + C 3.01849 1.27491 10.22177 0.11312 -0.01807 0.02453 1279.43623 -446.36046 944.68808 -0.00195 0.00000 0.00000 0.00000 + C 7.57368 2.43595 -0.29700 0.00659 -0.04217 0.04322 -1012.69891 900.31556 -1796.95895 0.01518 0.00000 0.00000 0.00000 + C 1.87306 2.36698 -0.25087 0.04987 0.06724 0.00922 -1329.99098 9.64859 2.94957 0.01652 0.00000 0.00000 0.00000 + C -0.23498 3.60356 -0.06794 0.01062 0.05401 -0.04606 207.72002 315.58102 -397.89432 -0.01650 0.00000 0.00000 0.00000 + C 1.18164 3.61084 -0.20056 -0.01476 -0.00454 0.00355 -1232.33355 729.80016 -1610.18916 0.00033 0.00000 0.00000 0.00000 + C 0.95862 2.47374 9.96912 0.01161 0.06145 0.02556 732.04325 481.19867 535.43787 -0.00439 0.00000 0.00000 0.00000 + C 3.73431 2.52351 10.36766 0.01261 -0.01979 -0.02803 -935.14238 -555.30564 52.14978 -0.00699 0.00000 0.00000 0.00000 + C 1.67820 3.76880 10.14433 -0.07368 -0.00842 0.01447 -160.51580 1147.15961 493.45169 -0.02156 0.00000 0.00000 0.00000 + C 3.04066 3.75283 10.38577 0.00555 -0.02732 -0.01501 157.90766 510.52552 -941.75751 0.04297 0.00000 0.00000 0.00000 + C 3.27106 -0.11260 -0.14739 0.06053 0.06177 -0.01398 276.22273 -152.48056 -1368.38995 -0.00559 0.00000 0.00000 0.00000 + C 6.11681 -0.07490 -0.07369 0.05431 0.02536 -0.03624 -2138.28804 -551.92047 385.67292 0.02474 0.00000 0.00000 0.00000 + C 4.03169 1.27863 -0.26563 0.01819 -0.15685 0.01000 -2114.54277 913.02930 273.22874 -0.00149 0.00000 0.00000 0.00000 + C 5.45727 1.09033 -0.27563 -0.02141 0.13035 0.04065 -49.97187 -1624.65475 -1129.55936 -0.01402 0.00000 0.00000 0.00000 + C 5.18774 0.07573 10.38032 0.04378 0.00492 -0.00926 553.62887 1579.06013 -1501.76312 0.01480 0.00000 0.00000 0.00000 + C -0.48040 0.07005 10.03338 0.04961 -0.04392 0.01575 849.91032 -759.88679 1634.94973 0.06165 0.00000 0.00000 0.00000 + C 5.97426 1.28778 10.23989 -0.07663 0.01927 -0.02748 1138.55362 740.80031 -15.69411 -0.02932 0.00000 0.00000 0.00000 + C 7.37763 1.20741 9.94463 -0.06397 0.11887 0.03943 2443.24504 -1373.19160 -206.48351 0.01778 0.00000 0.00000 0.00000 + C 3.32133 2.38881 -0.20305 -0.02418 0.06438 0.00937 663.46037 -58.23559 652.37454 0.01511 0.00000 0.00000 0.00000 + C 6.19836 2.45615 -0.05451 -0.04207 -0.05828 -0.05904 -80.31287 -932.41971 578.50699 -0.03023 0.00000 0.00000 0.00000 + C 4.02402 3.62960 -0.02054 -0.01045 -0.00139 -0.03538 -1016.86787 -106.10616 292.47648 -0.01217 0.00000 0.00000 0.00000 + C 5.43940 3.66585 -0.13809 -0.00704 -0.05857 0.03660 477.42222 -1143.08894 1072.49124 0.01466 0.00000 0.00000 0.00000 + C 5.12496 2.57226 10.16109 0.09812 -0.02732 0.04448 705.34373 78.06338 264.51551 -0.03777 0.00000 0.00000 0.00000 + C -0.45033 2.46757 10.08033 -0.00868 0.03512 -0.02908 238.26186 -315.32350 211.69274 -0.03123 0.00000 0.00000 0.00000 + C 5.98812 3.80845 10.30117 -0.09554 -0.03336 -0.01695 1096.35525 80.16735 -544.27062 0.01724 0.00000 0.00000 0.00000 + C 7.35056 3.81050 10.13890 0.01932 -0.09528 -0.00023 -28.82478 -249.18913 1263.52710 -0.01307 0.00000 0.00000 0.00000 +32 +time= 221.000 (fs) Energy= -186.37295 (Hartree) Temperature= 1213.934 (Given Temp.= 878.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.56941 0.01447 -0.20793 -0.04874 -0.14886 0.03563 -295.55696 812.80624 544.35320 0.00032 0.00000 0.00000 0.00000 + C 1.90085 -0.10783 -0.27688 -0.01923 0.04790 0.01753 -1297.08069 480.96942 -25.59021 0.00040 0.00000 0.00000 0.00000 + C -0.26377 1.09587 -0.29818 0.06839 0.15910 -0.00547 -967.12915 -1282.77039 656.44491 0.00557 0.00000 0.00000 0.00000 + C 1.22435 1.22850 -0.25351 -0.07141 -0.13887 -0.01533 -799.12403 755.70443 95.66626 -0.00618 0.00000 0.00000 0.00000 + C 0.90620 0.09983 10.22262 0.07482 -0.03453 -0.04047 813.67710 628.16750 -1195.69093 -0.03051 0.00000 0.00000 0.00000 + C 3.77281 -0.01969 10.38341 0.01236 0.09877 -0.00597 323.70505 -390.32323 608.93400 -0.01071 0.00000 0.00000 0.00000 + C 1.72153 1.29067 10.06600 -0.10663 -0.01618 0.01167 973.34083 -381.17794 215.71364 0.03584 0.00000 0.00000 0.00000 + C 3.03676 1.26944 10.23276 0.09069 -0.01875 0.02090 1827.49967 -546.76170 1098.97542 0.00397 0.00000 0.00000 0.00000 + C 7.56330 2.44364 -0.31409 0.01463 -0.04785 0.04840 -1038.50604 769.11713 -1708.93323 0.00690 0.00000 0.00000 0.00000 + C 1.86117 2.36994 -0.25045 0.05865 0.07342 0.00788 -1188.93817 295.53255 42.21825 0.01018 0.00000 0.00000 0.00000 + C -0.23234 3.60917 -0.07408 -0.00593 0.04946 -0.04653 263.83707 561.53851 -614.49780 -0.01691 0.00000 0.00000 0.00000 + C 1.16803 3.61833 -0.21737 -0.00376 -0.00796 0.00696 -1360.42477 749.27013 -1680.62944 0.00595 0.00000 0.00000 0.00000 + C 0.96682 2.48141 9.97584 0.00996 0.05464 0.02556 820.19932 767.56750 672.36633 -0.00811 0.00000 0.00000 0.00000 + C 3.72500 2.51682 10.36702 0.03263 -0.01036 -0.02756 -931.26779 -668.82064 -64.03505 -0.01150 0.00000 0.00000 0.00000 + C 1.67338 3.78052 10.15014 -0.06214 -0.01563 0.01210 -481.74517 1172.33748 581.05003 -0.01853 0.00000 0.00000 0.00000 + C 3.04256 3.75705 10.37521 0.00071 -0.03578 -0.01268 189.85710 421.67734 -1055.47653 0.04051 0.00000 0.00000 0.00000 + C 3.27654 -0.11159 -0.16239 0.03643 0.06424 -0.01073 547.77726 101.56129 -1500.40345 -0.00878 0.00000 0.00000 0.00000 + C 6.09659 -0.07963 -0.07116 0.07243 0.01921 -0.03505 -2021.33786 -473.60823 252.34339 0.02615 0.00000 0.00000 0.00000 + C 4.01019 1.28159 -0.26232 0.04452 -0.17242 0.00634 -2149.64363 295.76238 330.19510 0.00060 0.00000 0.00000 0.00000 + C 5.45584 1.07875 -0.28580 -0.03824 0.14027 0.04288 -143.48165 -1157.71319 -1017.00212 -0.01674 0.00000 0.00000 0.00000 + C 5.19543 0.09257 10.36411 0.04220 -0.01097 -0.00482 768.85065 1683.76962 -1620.81299 0.01232 0.00000 0.00000 0.00000 + C -0.46934 0.06018 10.05127 0.04517 -0.04194 0.01162 1105.60082 -986.65407 1788.63061 0.06135 0.00000 0.00000 0.00000 + C 5.98300 1.29640 10.23856 -0.07069 0.01562 -0.02909 873.76513 861.92390 -133.16454 -0.02762 0.00000 0.00000 0.00000 + C 7.40065 1.19799 9.94413 -0.07818 0.12615 0.04077 2301.47770 -941.61292 -50.11143 0.01552 0.00000 0.00000 0.00000 + C 3.32729 2.39093 -0.19578 -0.05127 0.07178 0.00806 596.06737 211.91204 726.80349 0.01869 0.00000 0.00000 0.00000 + C 6.19573 2.44386 -0.05092 -0.04049 -0.05488 -0.06035 -263.15016 -1229.32346 358.63941 -0.02700 0.00000 0.00000 0.00000 + C 4.01286 3.62843 -0.01896 0.00821 -0.00061 -0.03509 -1115.22103 -117.64139 157.85724 -0.01278 0.00000 0.00000 0.00000 + C 5.44413 3.65132 -0.12524 -0.02430 -0.05398 0.03475 472.89495 -1452.38710 1284.79237 0.01362 0.00000 0.00000 0.00000 + C 5.13656 2.57192 10.16577 0.08571 -0.02431 0.04341 1159.25373 -33.75421 467.34117 -0.03939 0.00000 0.00000 0.00000 + C -0.44819 2.46574 10.08133 -0.00050 0.03239 -0.02750 214.09062 -183.03010 99.48909 -0.02924 0.00000 0.00000 0.00000 + C 5.99561 3.80788 10.29472 -0.10434 -0.02572 -0.01482 749.05405 -57.19920 -645.12089 0.01865 0.00000 0.00000 0.00000 + C 7.35108 3.80383 10.15220 0.02820 -0.09337 -0.00284 51.65867 -666.83971 1329.65471 -0.01255 0.00000 0.00000 0.00000 +32 +time= 222.000 (fs) Energy= -186.37838 (Hartree) Temperature= 1325.592 (Given Temp.= 877.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.56424 0.01670 -0.20071 -0.05664 -0.15642 0.03463 -516.78909 222.44954 722.39486 0.00113 0.00000 0.00000 0.00000 + C 1.88642 -0.10075 -0.27641 -0.00294 0.04587 0.01512 -1443.07588 707.88853 47.41191 -0.00307 0.00000 0.00000 0.00000 + C -0.27103 1.08915 -0.29152 0.07000 0.17444 -0.01018 -725.42498 -672.39074 665.88702 0.00969 0.00000 0.00000 0.00000 + C 1.21294 1.23054 -0.25315 -0.06535 -0.13406 -0.01391 -1141.46224 204.87616 35.45549 -0.00377 0.00000 0.00000 0.00000 + C 0.91791 0.10496 10.20835 0.06847 -0.03635 -0.03290 1171.20570 513.11114 -1426.65753 -0.01830 0.00000 0.00000 0.00000 + C 3.77673 -0.01960 10.38955 0.02340 0.09804 -0.00905 392.22035 8.77622 613.89847 -0.00866 0.00000 0.00000 0.00000 + C 1.72723 1.28598 10.06876 -0.09059 -0.00288 0.01182 569.95636 -468.70539 275.88190 0.02497 0.00000 0.00000 0.00000 + C 3.05979 1.26291 10.24518 0.05754 -0.01829 0.01559 2302.72087 -653.39326 1242.16224 0.01024 0.00000 0.00000 0.00000 + C 7.55302 2.44969 -0.32997 0.02271 -0.05093 0.05309 -1028.13989 604.61920 -1588.88495 -0.00141 0.00000 0.00000 0.00000 + C 1.85117 2.37615 -0.24967 0.06050 0.06984 0.00626 -999.55551 621.33637 77.68881 0.00252 0.00000 0.00000 0.00000 + C -0.22982 3.61716 -0.08251 -0.02563 0.04159 -0.04604 251.84199 799.05555 -842.23756 -0.01534 0.00000 0.00000 0.00000 + C 1.15359 3.62586 -0.23472 0.01011 -0.01001 0.00994 -1444.01160 752.82466 -1734.76424 0.01259 0.00000 0.00000 0.00000 + C 0.97586 2.49178 9.98398 0.00646 0.04477 0.02511 903.21532 1037.26264 814.11340 -0.01171 0.00000 0.00000 0.00000 + C 3.71661 2.50936 10.36518 0.05266 0.00106 -0.02636 -839.31952 -746.00065 -184.04314 -0.01442 0.00000 0.00000 0.00000 + C 1.66569 3.79217 10.15675 -0.04388 -0.02418 0.00962 -768.99685 1164.40953 661.18575 -0.01413 0.00000 0.00000 0.00000 + C 3.04458 3.75996 10.36360 -0.00391 -0.04077 -0.01041 202.31022 291.03714 -1161.71808 0.03494 0.00000 0.00000 0.00000 + C 3.28383 -0.10780 -0.17860 0.01166 0.06427 -0.00670 729.39311 378.83904 -1620.51386 -0.01166 0.00000 0.00000 0.00000 + C 6.07844 -0.08379 -0.07000 0.08513 0.01114 -0.03340 -1814.95845 -415.77249 116.35476 0.02661 0.00000 0.00000 0.00000 + C 3.98951 1.27738 -0.25859 0.06297 -0.17404 0.00308 -2067.90475 -420.11733 373.44325 0.00119 0.00000 0.00000 0.00000 + C 5.45271 1.07254 -0.29466 -0.05009 0.14190 0.04489 -312.63066 -620.93594 -885.93513 -0.01860 0.00000 0.00000 0.00000 + C 5.20528 0.10978 10.34689 0.03694 -0.02708 -0.00022 985.93933 1721.05917 -1721.87678 0.00948 0.00000 0.00000 0.00000 + C -0.45582 0.04805 10.07054 0.03449 -0.03277 0.00667 1352.02154 -1213.43608 1926.79193 0.05705 0.00000 0.00000 0.00000 + C 5.98918 1.30611 10.23593 -0.06123 0.01191 -0.02984 617.72407 970.98647 -263.06293 -0.02379 0.00000 0.00000 0.00000 + C 7.42149 1.19345 9.94533 -0.08607 0.12199 0.04208 2084.70013 -453.91768 120.13721 0.01147 0.00000 0.00000 0.00000 + C 3.33137 2.39620 -0.18781 -0.07209 0.06866 0.00580 408.47821 526.60377 797.09404 0.02140 0.00000 0.00000 0.00000 + C 6.19125 2.42863 -0.04971 -0.03777 -0.04972 -0.06052 -447.77909 -1522.99219 120.73586 -0.02230 0.00000 0.00000 0.00000 + C 4.00151 3.62716 -0.01879 0.02600 0.00121 -0.03395 -1135.89827 -126.08981 16.98266 -0.01124 0.00000 0.00000 0.00000 + C 5.44806 3.63379 -0.11028 -0.03864 -0.04377 0.03181 393.47515 -1753.34785 1495.94279 0.01225 0.00000 0.00000 0.00000 + C 5.15236 2.57053 10.17251 0.06940 -0.02021 0.04137 1580.12235 -138.45382 674.52215 -0.03994 0.00000 0.00000 0.00000 + C -0.44596 2.46519 10.08121 0.00727 0.02940 -0.02508 222.65784 -54.89610 -12.11185 -0.02463 0.00000 0.00000 0.00000 + C 5.99905 3.80619 10.28732 -0.10525 -0.01822 -0.01297 344.20234 -169.03673 -740.02734 0.01887 0.00000 0.00000 0.00000 + C 7.35282 3.79288 10.16603 0.03420 -0.08642 -0.00541 173.76189 -1095.64909 1383.74889 -0.01145 0.00000 0.00000 0.00000 +32 +time= 223.000 (fs) Energy= -186.39650 (Hartree) Temperature= 1532.253 (Given Temp.= 876.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.55645 0.01241 -0.19170 -0.05420 -0.14532 0.03112 -779.63951 -428.83723 901.52154 0.00039 0.00000 0.00000 0.00000 + C 1.87121 -0.09141 -0.27527 0.01165 0.04080 0.01205 -1520.79425 933.87168 113.48846 -0.00581 0.00000 0.00000 0.00000 + C -0.27565 1.08949 -0.28499 0.06034 0.17025 -0.01327 -462.25665 34.74560 652.99094 0.01126 0.00000 0.00000 0.00000 + C 1.19824 1.22702 -0.25337 -0.05285 -0.11592 -0.01217 -1469.40553 -352.64670 -21.73844 -0.00152 0.00000 0.00000 0.00000 + C 0.93305 0.10878 10.19205 0.05540 -0.03633 -0.02478 1513.70890 382.64273 -1630.29922 -0.00354 0.00000 0.00000 0.00000 + C 3.78182 -0.01536 10.39558 0.03321 0.08914 -0.01228 508.91997 423.67846 603.40905 -0.00637 0.00000 0.00000 0.00000 + C 1.72935 1.28096 10.07214 -0.06687 0.01192 0.01258 212.74185 -502.08160 338.35441 0.01204 0.00000 0.00000 0.00000 + C 3.08629 1.25531 10.25883 0.01846 -0.01559 0.00917 2650.24431 -760.30525 1364.29651 0.01698 0.00000 0.00000 0.00000 + C 7.54323 2.45386 -0.34434 0.03025 -0.05234 0.05709 -978.63441 416.63721 -1436.29514 -0.00903 0.00000 0.00000 0.00000 + C 1.84328 2.38560 -0.24860 0.05610 0.05735 0.00440 -788.94966 944.76642 107.66770 -0.00575 0.00000 0.00000 0.00000 + C -0.22827 3.62727 -0.09326 -0.04674 0.03117 -0.04448 154.89852 1011.06342 -1074.99559 -0.01128 0.00000 0.00000 0.00000 + C 1.13892 3.63331 -0.25243 0.02598 -0.01060 0.01256 -1466.60465 744.59151 -1771.21430 0.01951 0.00000 0.00000 0.00000 + C 0.98557 2.50452 9.99355 0.00125 0.03203 0.02407 971.42040 1273.48843 957.13264 -0.01530 0.00000 0.00000 0.00000 + C 3.71006 2.50161 10.36214 0.07089 0.01364 -0.02443 -654.63540 -775.26688 -303.80131 -0.01587 0.00000 0.00000 0.00000 + C 1.65580 3.80332 10.16407 -0.01987 -0.03414 0.00696 -989.28523 1114.87159 731.79280 -0.00842 0.00000 0.00000 0.00000 + C 3.04653 3.76128 10.35101 -0.00679 -0.04142 -0.00778 194.96929 131.82942 -1258.30630 0.02642 0.00000 0.00000 0.00000 + C 3.29195 -0.10112 -0.19582 -0.01155 0.06050 -0.00179 811.73205 667.71400 -1722.17969 -0.01367 0.00000 0.00000 0.00000 + C 6.06307 -0.08766 -0.07019 0.09169 0.00263 -0.03161 -1537.12836 -387.48465 -19.59883 0.02576 0.00000 0.00000 0.00000 + C 3.97056 1.26563 -0.25456 0.07293 -0.15826 0.00053 -1895.22041 -1174.99028 403.35140 0.00054 0.00000 0.00000 0.00000 + C 5.44732 1.07205 -0.30202 -0.05641 0.13357 0.04700 -538.54443 -49.07530 -736.20779 -0.01968 0.00000 0.00000 0.00000 + C 5.21715 0.12662 10.32889 0.02861 -0.04277 0.00451 1186.75122 1684.46644 -1800.73326 0.00629 0.00000 0.00000 0.00000 + C -0.44023 0.03398 10.09096 0.01905 -0.01734 0.00087 1559.05996 -1406.89016 2042.19459 0.04882 0.00000 0.00000 0.00000 + C 5.99305 1.31676 10.23192 -0.04830 0.00776 -0.02962 386.81065 1065.27747 -401.12373 -0.01814 0.00000 0.00000 0.00000 + C 7.43965 1.19387 9.94836 -0.08813 0.10720 0.04353 1815.15003 41.33879 303.50008 0.00580 0.00000 0.00000 0.00000 + C 3.33259 2.40460 -0.17924 -0.08522 0.05276 0.00242 122.17362 840.73134 857.67877 0.02247 0.00000 0.00000 0.00000 + C 6.18497 2.41061 -0.05101 -0.03420 -0.04260 -0.05964 -627.72120 -1802.13580 -129.65986 -0.01620 0.00000 0.00000 0.00000 + C 3.99073 3.62590 -0.02005 0.04144 0.00430 -0.03195 -1077.33849 -126.68278 -125.76644 -0.00771 0.00000 0.00000 0.00000 + C 5.45054 3.61361 -0.09330 -0.04925 -0.02827 0.02765 247.93609 -2017.76119 1698.13546 0.01073 0.00000 0.00000 0.00000 + C 5.17181 2.56823 10.18131 0.04976 -0.01484 0.03811 1945.07178 -230.17409 879.95750 -0.03890 0.00000 0.00000 0.00000 + C -0.44333 2.46586 10.08002 0.01449 0.02613 -0.02184 263.50529 66.94996 -118.68211 -0.01754 0.00000 0.00000 0.00000 + C 5.99820 3.80365 10.27903 -0.09726 -0.01112 -0.01126 -85.19666 -253.70896 -828.36341 0.01753 0.00000 0.00000 0.00000 + C 7.35608 3.77777 10.18027 0.03610 -0.07434 -0.00802 326.26090 -1510.62361 1423.49355 -0.00980 0.00000 0.00000 0.00000 +32 +time= 224.000 (fs) Energy= -186.42042 (Hartree) Temperature= 1804.795 (Given Temp.= 875.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.54606 0.00183 -0.18102 -0.04306 -0.11714 0.02525 -1038.31414 -1057.95570 1067.69097 -0.00146 0.00000 0.00000 0.00000 + C 1.85590 -0.07999 -0.27359 0.02360 0.03232 0.00838 -1530.69703 1142.06185 168.73534 -0.00787 0.00000 0.00000 0.00000 + C -0.27791 1.09703 -0.27877 0.04030 0.14839 -0.01463 -225.87137 753.67112 622.44909 0.01030 0.00000 0.00000 0.00000 + C 1.18075 1.21847 -0.25411 -0.03558 -0.08739 -0.01022 -1749.16202 -854.88401 -73.84599 0.00105 0.00000 0.00000 0.00000 + C 0.95111 0.11123 10.17407 0.03587 -0.03424 -0.01640 1805.92291 244.39175 -1797.95963 0.01249 0.00000 0.00000 0.00000 + C 3.78850 -0.00721 10.40133 0.04123 0.07161 -0.01560 668.62529 815.83445 575.10093 -0.00396 0.00000 0.00000 0.00000 + C 1.72874 1.27625 10.07619 -0.03970 0.02758 0.01352 -60.81615 -471.30033 404.55375 -0.00168 0.00000 0.00000 0.00000 + C 3.11460 1.24675 10.27338 -0.02154 -0.00921 0.00223 2830.86069 -855.50975 1455.90403 0.02419 0.00000 0.00000 0.00000 + C 7.53434 2.45598 -0.35685 0.03653 -0.05269 0.06019 -889.07447 212.21563 -1251.33683 -0.01577 0.00000 0.00000 0.00000 + C 1.83745 2.39783 -0.24729 0.04734 0.03904 0.00230 -583.11788 1223.13406 130.41996 -0.01378 0.00000 0.00000 0.00000 + C -0.22863 3.63909 -0.10630 -0.06658 0.01867 -0.04201 -36.09021 1181.66583 -1304.14664 -0.00482 0.00000 0.00000 0.00000 + C 1.12479 3.64060 -0.27030 0.04209 -0.00983 0.01503 -1413.98458 728.80349 -1786.93209 0.02556 0.00000 0.00000 0.00000 + C 0.99571 2.51910 10.00451 -0.00538 0.01683 0.02241 1014.36170 1457.90458 1095.75102 -0.01874 0.00000 0.00000 0.00000 + C 3.70625 2.49413 10.35796 0.08585 0.02610 -0.02194 -381.23146 -747.86680 -418.51007 -0.01643 0.00000 0.00000 0.00000 + C 1.64469 3.81346 10.17197 0.00827 -0.04514 0.00413 -1111.41770 1014.21425 789.53715 -0.00159 0.00000 0.00000 0.00000 + C 3.04827 3.76090 10.33762 -0.00697 -0.03780 -0.00444 173.91448 -37.63036 -1339.87161 0.01551 0.00000 0.00000 0.00000 + C 3.29989 -0.09164 -0.21379 -0.03200 0.05110 0.00392 794.54386 948.63019 -1796.50618 -0.01454 0.00000 0.00000 0.00000 + C 6.05097 -0.09158 -0.07173 0.09219 -0.00477 -0.02975 -1210.29812 -391.42991 -153.54706 0.02310 0.00000 0.00000 0.00000 + C 3.95394 1.24676 -0.25034 0.07631 -0.12522 -0.00113 -1661.36452 -1887.60833 421.29136 -0.00035 0.00000 0.00000 0.00000 + C 5.43935 1.07717 -0.30768 -0.05736 0.11459 0.04912 -797.19839 511.98656 -566.64639 -0.02002 0.00000 0.00000 0.00000 + C 5.23069 0.14232 10.31037 0.01814 -0.05715 0.00920 1353.39079 1569.55940 -1851.54394 0.00264 0.00000 0.00000 0.00000 + C -0.42323 0.01863 10.11221 0.00111 0.00174 -0.00564 1699.85822 -1534.55546 2125.10974 0.03739 0.00000 0.00000 0.00000 + C 5.99503 1.32815 10.22650 -0.03229 0.00250 -0.02843 198.23312 1139.30511 -541.50146 -0.01123 0.00000 0.00000 0.00000 + C 7.45479 1.19882 9.95335 -0.08583 0.08453 0.04493 1514.10970 494.77520 498.78121 -0.00091 0.00000 0.00000 0.00000 + C 3.33027 2.41556 -0.17022 -0.09140 0.02616 -0.00184 -232.25143 1095.71750 901.20014 0.02149 0.00000 0.00000 0.00000 + C 6.17701 2.39009 -0.05487 -0.02988 -0.03291 -0.05762 -796.18960 -2051.57998 -385.99961 -0.00897 0.00000 0.00000 0.00000 + C 3.98129 3.62476 -0.02270 0.05340 0.00858 -0.02941 -944.45469 -113.45869 -265.26756 -0.00296 0.00000 0.00000 0.00000 + C 5.45104 3.59146 -0.07450 -0.05595 -0.00884 0.02215 49.97120 -2215.18773 1880.57966 0.00903 0.00000 0.00000 0.00000 + C 5.19411 2.56522 10.19206 0.02727 -0.00812 0.03359 2230.26951 -301.63440 1074.76021 -0.03587 0.00000 0.00000 0.00000 + C -0.43998 2.46766 10.07787 0.02112 0.02229 -0.01786 334.81927 179.67143 -215.29914 -0.00858 0.00000 0.00000 0.00000 + C 5.99321 3.80055 10.26996 -0.08056 -0.00453 -0.00930 -498.42040 -310.41368 -907.92199 0.01459 0.00000 0.00000 0.00000 + C 7.36099 3.75895 10.19472 0.03343 -0.05708 -0.01070 491.07343 -1882.52725 1444.97163 -0.00782 0.00000 0.00000 0.00000 +32 +time= 225.000 (fs) Energy= -186.44001 (Hartree) Temperature= 2070.148 (Given Temp.= 874.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.53357 -0.01398 -0.16896 -0.02792 -0.07796 0.01764 -1249.98850 -1581.08943 1205.56557 -0.00336 0.00000 0.00000 0.00000 + C 1.84113 -0.06687 -0.27149 0.03283 0.02041 0.00422 -1477.34063 1311.77163 209.02434 -0.00950 0.00000 0.00000 0.00000 + C -0.27854 1.11102 -0.27297 0.01413 0.11512 -0.01463 -63.49102 1398.85004 579.72308 0.00774 0.00000 0.00000 0.00000 + C 1.16124 1.20600 -0.25530 -0.01578 -0.05263 -0.00812 -1950.65652 -1247.09500 -118.87651 0.00432 0.00000 0.00000 0.00000 + C 0.97121 0.11231 10.15486 0.01137 -0.03012 -0.00810 2010.35117 108.01279 -1920.36383 0.02820 0.00000 0.00000 0.00000 + C 3.79712 0.00420 10.40660 0.04739 0.04639 -0.01901 861.61250 1140.67399 526.88793 -0.00165 0.00000 0.00000 0.00000 + C 1.72645 1.27255 10.08092 -0.01265 0.04290 0.01443 -229.22340 -369.64774 473.44124 -0.01487 0.00000 0.00000 0.00000 + C 3.14285 1.23755 10.28847 -0.05834 0.00225 -0.00453 2824.94835 -919.68987 1508.77912 0.03160 0.00000 0.00000 0.00000 + C 7.52672 2.45595 -0.36721 0.04072 -0.05203 0.06216 -762.30057 -2.56766 -1036.04666 -0.02181 0.00000 0.00000 0.00000 + C 1.83343 2.41207 -0.24585 0.03641 0.01885 -0.00001 -401.87743 1423.46749 144.01852 -0.02080 0.00000 0.00000 0.00000 + C -0.23180 3.65204 -0.12149 -0.08178 0.00429 -0.03880 -316.54496 1295.28300 -1519.25448 0.00318 0.00000 0.00000 0.00000 + C 1.11199 3.64769 -0.28807 0.05595 -0.00781 0.01756 -1279.57535 709.32716 -1777.12691 0.02943 0.00000 0.00000 0.00000 + C 1.00593 2.53482 10.01673 -0.01284 -0.00034 0.02012 1022.05444 1572.02646 1222.54612 -0.02181 0.00000 0.00000 0.00000 + C 3.70593 2.48752 10.35273 0.09641 0.03692 -0.01906 -32.35024 -660.66933 -523.00540 -0.01684 0.00000 0.00000 0.00000 + C 1.63359 3.82201 10.18027 0.03830 -0.05622 0.00130 -1109.89795 855.07152 830.49274 0.00604 0.00000 0.00000 0.00000 + C 3.04977 3.75893 10.32363 -0.00401 -0.03096 -0.00024 149.87518 -197.35630 -1398.41971 0.00324 0.00000 0.00000 0.00000 + C 3.30673 -0.07972 -0.23212 -0.04957 0.03431 0.01016 683.97921 1191.38013 -1833.57425 -0.01399 0.00000 0.00000 0.00000 + C 6.04237 -0.09581 -0.07456 0.08714 -0.01021 -0.02761 -859.57023 -423.13055 -282.88480 0.01838 0.00000 0.00000 0.00000 + C 3.94004 1.22207 -0.24605 0.07651 -0.07834 -0.00199 -1390.71671 -2469.40274 429.19724 -0.00003 0.00000 0.00000 0.00000 + C 5.42874 1.08725 -0.31146 -0.05374 0.08568 0.05090 -1061.69933 1008.12589 -377.34744 -0.01981 0.00000 0.00000 0.00000 + C 5.24539 0.15608 10.29169 0.00653 -0.06936 0.01366 1469.91480 1376.60121 -1868.10066 -0.00146 0.00000 0.00000 0.00000 + C -0.40568 0.00290 10.13386 -0.01670 0.02126 -0.01258 1755.22954 -1573.02749 2164.92033 0.02389 0.00000 0.00000 0.00000 + C 5.99571 1.33999 10.21973 -0.01393 -0.00457 -0.02628 68.65326 1183.81528 -676.87437 -0.00360 0.00000 0.00000 0.00000 + C 7.46678 1.20746 9.96037 -0.08094 0.05778 0.04582 1199.13379 864.23851 702.27976 -0.00798 0.00000 0.00000 0.00000 + C 3.32404 2.42794 -0.16102 -0.09232 -0.00535 -0.00645 -622.71009 1238.18119 920.46776 0.01851 0.00000 0.00000 0.00000 + C 6.16756 2.36758 -0.06126 -0.02475 -0.01992 -0.05428 -945.31460 -2250.88616 -639.22674 -0.00099 0.00000 0.00000 0.00000 + C 3.97380 3.62396 -0.02666 0.06103 0.01320 -0.02659 -748.57107 -80.83136 -396.51191 0.00177 0.00000 0.00000 0.00000 + C 5.44921 3.56828 -0.05420 -0.05884 0.01242 0.01519 -183.29713 -2318.37065 2029.70438 0.00695 0.00000 0.00000 0.00000 + C 5.21822 2.56177 10.20454 0.00252 -0.00017 0.02802 2411.25351 -344.72526 1247.87897 -0.03073 0.00000 0.00000 0.00000 + C -0.43565 2.47044 10.07490 0.02713 0.01755 -0.01341 433.44804 278.56388 -296.58410 0.00142 0.00000 0.00000 0.00000 + C 5.98470 3.79716 10.26022 -0.05677 0.00164 -0.00694 -851.33164 -338.66343 -973.98700 0.01037 0.00000 0.00000 0.00000 + C 7.36745 3.73716 10.20915 0.02661 -0.03499 -0.01350 646.00355 -2178.23720 1443.25766 -0.00582 0.00000 0.00000 0.00000 +32 +time= 226.000 (fs) Energy= -186.44662 (Hartree) Temperature= 2240.865 (Given Temp.= 873.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.51967 -0.03334 -0.15595 -0.01373 -0.03484 0.00921 -1389.70484 -1935.77194 1301.68808 -0.00436 0.00000 0.00000 0.00000 + C 1.82745 -0.05266 -0.26919 0.03963 0.00553 -0.00025 -1367.77217 1421.30010 230.63605 -0.01092 0.00000 0.00000 0.00000 + C -0.27860 1.13007 -0.26768 -0.01284 0.07765 -0.01373 -5.73410 1905.18651 529.53685 0.00477 0.00000 0.00000 0.00000 + C 1.14072 1.19110 -0.25685 0.00427 -0.01559 -0.00598 -2052.72644 -1489.87319 -154.84790 0.00841 0.00000 0.00000 0.00000 + C 0.99216 0.11215 10.13497 -0.01524 -0.02418 -0.00043 2095.08168 -15.68227 -1989.67369 0.04197 0.00000 0.00000 0.00000 + C 3.80787 0.01775 10.41118 0.05185 0.01588 -0.02244 1075.35917 1355.43656 457.45397 0.00065 0.00000 0.00000 0.00000 + C 1.72359 1.27058 10.08635 0.01150 0.05627 0.01524 -286.28992 -197.47663 542.56050 -0.02655 0.00000 0.00000 0.00000 + C 3.16919 1.22828 10.30365 -0.08927 0.01921 -0.01060 2633.92724 -927.38736 1518.01569 0.03889 0.00000 0.00000 0.00000 + C 7.52065 2.45376 -0.37517 0.04195 -0.05001 0.06281 -606.55318 -219.74689 -795.77719 -0.02720 0.00000 0.00000 0.00000 + C 1.83086 2.42735 -0.24439 0.02492 -0.00012 -0.00241 -257.43424 1528.56049 146.75654 -0.02619 0.00000 0.00000 0.00000 + C -0.23843 3.66541 -0.13858 -0.08903 -0.01190 -0.03521 -663.70973 1337.22721 -1709.25513 0.01153 0.00000 0.00000 0.00000 + C 1.10129 3.65459 -0.30544 0.06500 -0.00486 0.02034 -1069.85721 689.91124 -1736.72978 0.03013 0.00000 0.00000 0.00000 + C 1.01581 2.55082 10.03003 -0.02042 -0.01872 0.01721 987.43445 1599.80293 1329.31852 -0.02411 0.00000 0.00000 0.00000 + C 3.70962 2.48234 10.34660 0.10192 0.04474 -0.01591 369.34165 -518.87893 -612.10773 -0.01762 0.00000 0.00000 0.00000 + C 1.62388 3.82837 10.18879 0.06747 -0.06568 -0.00136 -970.69257 636.36462 851.47425 0.01408 0.00000 0.00000 0.00000 + C 3.05113 3.75563 10.30938 0.00184 -0.02253 0.00470 135.92404 -330.20303 -1425.24792 -0.00933 0.00000 0.00000 0.00000 + C 3.31163 -0.06616 -0.25037 -0.06488 0.00923 0.01641 489.80594 1356.68683 -1825.08433 -0.01185 0.00000 0.00000 0.00000 + C 6.03726 -0.10055 -0.07859 0.07742 -0.01356 -0.02478 -511.91323 -473.60307 -403.23774 0.01182 0.00000 0.00000 0.00000 + C 3.92906 1.19364 -0.24176 0.07632 -0.02269 -0.00206 -1097.28504 -2842.13340 428.96216 0.00274 0.00000 0.00000 0.00000 + C 5.41568 1.10110 -0.31318 -0.04680 0.04906 0.05167 -1305.65514 1384.36892 -171.82862 -0.01933 0.00000 0.00000 0.00000 + C 5.26063 0.16721 10.27323 -0.00509 -0.07846 0.01759 1524.42383 1112.74384 -1845.63925 -0.00588 0.00000 0.00000 0.00000 + C -0.38850 -0.01223 10.15539 -0.03222 0.03847 -0.01955 1718.11985 -1513.51285 2152.72694 0.00956 0.00000 0.00000 0.00000 + C 5.99583 1.35186 10.21174 0.00549 -0.01395 -0.02331 11.80674 1186.73809 -798.97480 0.00393 0.00000 0.00000 0.00000 + C 7.47561 1.21867 9.96944 -0.07477 0.03053 0.04574 883.64339 1121.40648 906.63752 -0.01496 0.00000 0.00000 0.00000 + C 3.31385 2.44033 -0.15191 -0.08904 -0.03475 -0.01072 -1019.51865 1238.85156 910.76596 0.01395 0.00000 0.00000 0.00000 + C 6.15690 2.34382 -0.07004 -0.01865 -0.00301 -0.04939 -1066.16264 -2375.80912 -877.46954 0.00718 0.00000 0.00000 0.00000 + C 3.96872 3.62368 -0.03181 0.06363 0.01671 -0.02381 -507.82326 -27.24393 -514.69183 0.00523 0.00000 0.00000 0.00000 + C 5.44488 3.54518 -0.03289 -0.05812 0.03318 0.00701 -432.23203 -2309.57418 2130.90603 0.00410 0.00000 0.00000 0.00000 + C 5.24289 2.55825 10.21842 -0.02359 0.00856 0.02180 2466.51426 -351.84958 1388.09553 -0.02367 0.00000 0.00000 0.00000 + C -0.43010 2.47401 10.07132 0.03246 0.01154 -0.00875 554.68679 356.95665 -357.93187 0.01169 0.00000 0.00000 0.00000 + C 5.97366 3.79378 10.25001 -0.02868 0.00726 -0.00401 -1104.04832 -338.12187 -1020.88942 0.00556 0.00000 0.00000 0.00000 + C 7.37514 3.71352 10.22329 0.01689 -0.00893 -0.01634 769.04367 -2364.67377 1413.85216 -0.00420 0.00000 0.00000 0.00000 +32 +time= 227.000 (fs) Energy= -186.43692 (Hartree) Temperature= 2257.167 (Given Temp.= 872.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.50512 -0.05426 -0.14247 -0.00354 0.00687 0.00080 -1454.82350 -2091.61404 1347.71744 -0.00394 0.00000 0.00000 0.00000 + C 1.81534 -0.03814 -0.26688 0.04456 -0.01115 -0.00475 -1211.50008 1452.56632 231.13944 -0.01213 0.00000 0.00000 0.00000 + C -0.27919 1.15245 -0.26292 -0.03614 0.04102 -0.01225 -59.02207 2238.38748 475.86557 0.00222 0.00000 0.00000 0.00000 + C 1.12025 1.17547 -0.25865 0.02259 0.02031 -0.00397 -2047.11065 -1563.29088 -180.37184 0.01300 0.00000 0.00000 0.00000 + C 1.01261 0.11099 10.11494 -0.04019 -0.01721 0.00659 2044.17171 -116.04839 -2002.97224 0.05243 0.00000 0.00000 0.00000 + C 3.82084 0.03205 10.41485 0.05432 -0.01624 -0.02583 1296.67541 1429.24036 367.25791 0.00283 0.00000 0.00000 0.00000 + C 1.72119 1.27092 10.09244 0.03090 0.06578 0.01596 -240.32674 34.68165 609.10090 -0.03610 0.00000 0.00000 0.00000 + C 3.19198 1.21975 10.31848 -0.11276 0.04027 -0.01570 2279.19265 -853.19972 1483.13305 0.04541 0.00000 0.00000 0.00000 + C 7.51629 2.44947 -0.38057 0.03962 -0.04603 0.06203 -436.20916 -428.42658 -539.82115 -0.03167 0.00000 0.00000 0.00000 + C 1.82930 2.44272 -0.24301 0.01367 -0.01624 -0.00481 -155.65494 1537.06066 137.78894 -0.02930 0.00000 0.00000 0.00000 + C -0.24880 3.67837 -0.15723 -0.08624 -0.02965 -0.03155 -1036.80875 1295.73121 -1865.13367 0.01898 0.00000 0.00000 0.00000 + C 1.09322 3.66133 -0.32206 0.06737 -0.00139 0.02338 -806.64852 673.82104 -1662.41115 0.02738 0.00000 0.00000 0.00000 + C 1.02489 2.56613 10.04411 -0.02728 -0.03737 0.01380 908.54983 1531.55949 1408.67690 -0.02515 0.00000 0.00000 0.00000 + C 3.71756 2.47897 10.33979 0.10241 0.04872 -0.01258 794.10370 -336.40799 -681.53112 -0.01879 0.00000 0.00000 0.00000 + C 1.61691 3.83205 10.19730 0.09278 -0.07141 -0.00370 -696.63445 367.73512 851.02545 0.02214 0.00000 0.00000 0.00000 + C 3.05257 3.75137 10.29524 0.01002 -0.01403 0.01011 144.34154 -425.56033 -1413.95527 -0.02123 0.00000 0.00000 0.00000 + C 3.31387 -0.05213 -0.26805 -0.07848 -0.02309 0.02208 223.61787 1402.94627 -1767.58103 -0.00848 0.00000 0.00000 0.00000 + C 6.03532 -0.10587 -0.08367 0.06391 -0.01523 -0.02105 -193.90601 -532.60557 -508.20960 0.00396 0.00000 0.00000 0.00000 + C 3.92119 1.16411 -0.23753 0.07695 0.03650 -0.00128 -787.28060 -2952.94740 423.10537 0.00819 0.00000 0.00000 0.00000 + C 5.40061 1.11706 -0.31276 -0.03801 0.00792 0.05082 -1507.39886 1595.95435 41.56706 -0.01832 0.00000 0.00000 0.00000 + C 5.27575 0.17515 10.25540 -0.01563 -0.08368 0.02085 1512.27496 793.94350 -1783.36632 -0.01019 0.00000 0.00000 0.00000 + C -0.37255 -0.02586 10.17623 -0.04448 0.05198 -0.02626 1594.57765 -1362.88744 2084.47698 -0.00418 0.00000 0.00000 0.00000 + C 5.99618 1.36322 10.20274 0.02423 -0.02547 -0.01968 34.61805 1135.84466 -900.15736 0.01033 0.00000 0.00000 0.00000 + C 7.48140 1.23122 9.98046 -0.06793 0.00545 0.04447 578.77073 1254.60204 1101.80923 -0.02133 0.00000 0.00000 0.00000 + C 3.29990 2.45135 -0.14319 -0.08138 -0.05670 -0.01407 -1394.76232 1102.02300 871.81588 0.00837 0.00000 0.00000 0.00000 + C 6.14540 2.31980 -0.08091 -0.01148 0.01791 -0.04281 -1149.81014 -2402.24942 -1087.28081 0.01490 0.00000 0.00000 0.00000 + C 3.96625 3.62410 -0.03797 0.06064 0.01742 -0.02127 -246.97067 41.88368 -616.29794 0.00672 0.00000 0.00000 0.00000 + C 5.43813 3.52333 -0.01116 -0.05399 0.05143 -0.00200 -675.80533 -2185.55405 2172.68372 0.00013 0.00000 0.00000 0.00000 + C 5.26672 2.55507 10.23329 -0.04953 0.01740 0.01533 2383.17928 -318.43588 1486.82382 -0.01527 0.00000 0.00000 0.00000 + C -0.42317 2.47808 10.06736 0.03676 0.00416 -0.00421 692.50667 406.89010 -396.13812 0.02146 0.00000 0.00000 0.00000 + C 5.96136 3.79068 10.23957 0.00066 0.01221 -0.00061 -1229.48690 -310.02133 -1043.33761 0.00104 0.00000 0.00000 0.00000 + C 7.38358 3.68936 10.23684 0.00584 0.01946 -0.01907 843.57963 -2415.62194 1354.57757 -0.00341 0.00000 0.00000 0.00000 +32 +time= 228.000 (fs) Energy= -186.41380 (Hartree) Temperature= 2114.597 (Given Temp.= 871.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.49052 -0.07475 -0.12905 0.00203 0.04407 -0.00685 -1459.55421 -2049.06294 1342.01833 -0.00207 0.00000 0.00000 0.00000 + C 1.80514 -0.02417 -0.26478 0.04791 -0.02791 -0.00903 -1019.66561 1396.76664 210.15802 -0.01294 0.00000 0.00000 0.00000 + C -0.28126 1.17638 -0.25869 -0.05265 0.00759 -0.01037 -207.54114 2392.17836 422.33028 0.00081 0.00000 0.00000 0.00000 + C 1.10084 1.16078 -0.26060 0.03742 0.05236 -0.00221 -1940.13850 -1468.96766 -195.34524 0.01712 0.00000 0.00000 0.00000 + C 1.03125 0.10913 10.09532 -0.06017 -0.01020 0.01307 1864.62353 -186.17239 -1962.02299 0.05862 0.00000 0.00000 0.00000 + C 3.83596 0.04557 10.41744 0.05391 -0.04529 -0.02916 1511.66418 1352.59325 258.48114 0.00444 0.00000 0.00000 0.00000 + C 1.72007 1.27398 10.09915 0.04466 0.06976 0.01662 -111.37987 305.49025 670.89554 -0.04317 0.00000 0.00000 0.00000 + C 3.20997 1.21293 10.33257 -0.12784 0.06194 -0.01962 1799.05018 -681.45619 1408.51116 0.05015 0.00000 0.00000 0.00000 + C 7.51359 2.44332 -0.38337 0.03352 -0.03937 0.05972 -270.02591 -615.15091 -280.40417 -0.03476 0.00000 0.00000 0.00000 + C 1.82832 2.45732 -0.24184 0.00277 -0.02904 -0.00711 -98.27501 1459.71082 117.19883 -0.03005 0.00000 0.00000 0.00000 + C -0.26265 3.69002 -0.17706 -0.07346 -0.04808 -0.02799 -1385.14128 1164.76176 -1982.29357 0.02446 0.00000 0.00000 0.00000 + C 1.08799 3.66796 -0.33761 0.06267 0.00205 0.02647 -523.60821 663.52014 -1554.58936 0.02168 0.00000 0.00000 0.00000 + C 1.03279 2.57980 10.05867 -0.03253 -0.05502 0.01010 789.92441 1367.15453 1456.12564 -0.02451 0.00000 0.00000 0.00000 + C 3.72967 2.47764 10.33250 0.09827 0.04880 -0.00903 1210.65184 -133.38215 -728.58372 -0.01997 0.00000 0.00000 0.00000 + C 1.61382 3.83276 10.20560 0.11181 -0.07150 -0.00580 -309.61212 70.99711 830.14228 0.02977 0.00000 0.00000 0.00000 + C 3.05442 3.74657 10.28161 0.01984 -0.00646 0.01547 184.62584 -480.44988 -1362.51792 -0.03140 0.00000 0.00000 0.00000 + C 3.31286 -0.03914 -0.28469 -0.08988 -0.05849 0.02656 -101.29106 1298.28152 -1664.40000 -0.00442 0.00000 0.00000 0.00000 + C 6.03602 -0.11179 -0.08959 0.04765 -0.01582 -0.01637 70.73585 -591.72857 -591.33966 -0.00440 0.00000 0.00000 0.00000 + C 3.91654 1.13629 -0.23338 0.07749 0.09325 0.00036 -464.86867 -2782.45125 415.09193 0.01555 0.00000 0.00000 0.00000 + C 5.38407 1.13323 -0.31025 -0.02857 -0.03386 0.04812 -1653.80538 1617.75202 250.85388 -0.01637 0.00000 0.00000 0.00000 + C 5.29013 0.17959 10.23855 -0.02423 -0.08451 0.02333 1437.56367 443.75950 -1685.18381 -0.01364 0.00000 0.00000 0.00000 + C -0.35855 -0.03726 10.19585 -0.05314 0.06131 -0.03233 1400.43672 -1139.41175 1962.24566 -0.01608 0.00000 0.00000 0.00000 + C 5.99752 1.37345 10.19299 0.04028 -0.03802 -0.01559 134.21092 1023.18921 -974.97964 0.01491 0.00000 0.00000 0.00000 + C 7.48435 1.24390 9.99324 -0.06046 -0.01578 0.04195 294.91561 1268.54086 1277.70122 -0.02663 0.00000 0.00000 0.00000 + C 3.28270 2.45996 -0.13511 -0.06864 -0.06897 -0.01624 -1720.61207 860.91804 808.07022 0.00254 0.00000 0.00000 0.00000 + C 6.13351 2.29668 -0.09347 -0.00341 0.04190 -0.03470 -1189.32703 -2312.10034 -1256.11939 0.02153 0.00000 0.00000 0.00000 + C 3.96630 3.62524 -0.04497 0.05191 0.01443 -0.01903 4.55272 113.37217 -699.59403 0.00619 0.00000 0.00000 0.00000 + C 5.42919 3.50374 0.01033 -0.04676 0.06591 -0.01153 -893.68219 -1958.77734 2149.80733 -0.00487 0.00000 0.00000 0.00000 + C 5.28835 2.55262 10.24869 -0.07326 0.02514 0.00882 2162.86982 -244.58388 1540.03526 -0.00642 0.00000 0.00000 0.00000 + C -0.41478 2.48229 10.06325 0.03941 -0.00426 0.00002 839.22317 421.28770 -410.62552 0.03003 0.00000 0.00000 0.00000 + C 5.94918 3.78810 10.22919 0.02848 0.01603 0.00315 -1218.41212 -257.57847 -1038.60127 -0.00236 0.00000 0.00000 0.00000 + C 7.39219 3.66617 10.24951 -0.00503 0.04804 -0.02159 861.89191 -2319.00019 1266.93355 -0.00375 0.00000 0.00000 0.00000 +32 +time= 229.000 (fs) Energy= -186.38491 (Hartree) Temperature= 1863.432 (Given Temp.= 870.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.47628 -0.09306 -0.11615 0.00423 0.07473 -0.01334 -1424.80285 -1831.40164 1289.75014 0.00073 0.00000 0.00000 0.00000 + C 1.79709 -0.01160 -0.26308 0.04959 -0.04282 -0.01288 -804.92101 1257.11883 169.44988 -0.01279 0.00000 0.00000 0.00000 + C -0.28546 1.20018 -0.25497 -0.06050 -0.02253 -0.00819 -419.48066 2379.98457 372.29254 0.00095 0.00000 0.00000 0.00000 + C 1.08333 1.14850 -0.26261 0.04778 0.07857 -0.00074 -1751.72619 -1227.86167 -200.75687 0.01952 0.00000 0.00000 0.00000 + C 1.04710 0.10688 10.07659 -0.07315 -0.00417 0.01955 1584.33869 -224.59572 -1872.85900 0.06004 0.00000 0.00000 0.00000 + C 3.85301 0.05700 10.41878 0.04907 -0.06664 -0.03239 1705.18649 1142.54572 134.44242 0.00503 0.00000 0.00000 0.00000 + C 1.72081 1.27984 10.10642 0.05259 0.06742 0.01699 73.60786 585.77951 726.95242 -0.04754 0.00000 0.00000 0.00000 + C 3.22240 1.20878 10.34560 -0.13375 0.07958 -0.02246 1242.72730 -415.34822 1302.71762 0.05221 0.00000 0.00000 0.00000 + C 7.51231 2.43567 -0.38368 0.02364 -0.02946 0.05591 -127.82485 -765.33521 -30.53051 -0.03574 0.00000 0.00000 0.00000 + C 1.82747 2.47046 -0.24098 -0.00807 -0.03882 -0.00927 -85.13251 1314.32296 86.06152 -0.02862 0.00000 0.00000 0.00000 + C -0.27926 3.69949 -0.19767 -0.05292 -0.06539 -0.02477 -1661.05488 946.70741 -2060.99962 0.02719 0.00000 0.00000 0.00000 + C 1.08541 3.67456 -0.35179 0.05209 0.00485 0.02929 -257.35501 659.92861 -1417.90582 0.01425 0.00000 0.00000 0.00000 + C 1.03922 2.59097 10.07339 -0.03530 -0.07034 0.00645 642.34784 1116.97933 1471.23702 -0.02209 0.00000 0.00000 0.00000 + C 3.74558 2.47833 10.32498 0.09022 0.04555 -0.00524 1591.35228 68.97363 -752.30686 -0.02060 0.00000 0.00000 0.00000 + C 1.61536 3.83053 10.21351 0.12313 -0.06513 -0.00805 154.10784 -223.24001 791.44323 0.03638 0.00000 0.00000 0.00000 + C 3.05704 3.74159 10.26887 0.03067 -0.00017 0.02042 262.57205 -498.22795 -1274.38709 -0.03895 0.00000 0.00000 0.00000 + C 3.30818 -0.02879 -0.29994 -0.09698 -0.08969 0.02970 -467.72175 1035.15899 -1525.33963 -0.00083 0.00000 0.00000 0.00000 + C 6.03867 -0.11825 -0.09606 0.02962 -0.01569 -0.01092 264.67460 -645.82710 -647.60793 -0.01236 0.00000 0.00000 0.00000 + C 3.91515 1.11279 -0.22929 0.07494 0.13984 0.00269 -138.97510 -2350.05501 409.14263 0.02323 0.00000 0.00000 0.00000 + C 5.36666 1.14773 -0.30582 -0.01883 -0.07206 0.04385 -1740.91491 1449.72591 443.56823 -0.01323 0.00000 0.00000 0.00000 + C 5.30325 0.18048 10.22296 -0.03027 -0.08096 0.02514 1312.27017 89.49837 -1558.98270 -0.01553 0.00000 0.00000 0.00000 + C -0.34698 -0.04593 10.21380 -0.05840 0.06681 -0.03742 1157.36854 -867.61506 1794.38662 -0.02537 0.00000 0.00000 0.00000 + C 6.00049 1.38194 10.18278 0.05178 -0.04969 -0.01115 296.80228 848.91047 -1021.09301 0.01750 0.00000 0.00000 0.00000 + C 7.48477 1.25571 10.00750 -0.05214 -0.03231 0.03834 41.85317 1180.91101 1426.55876 -0.03046 0.00000 0.00000 0.00000 + C 3.26299 2.46559 -0.12784 -0.05057 -0.07219 -0.01738 -1970.69032 562.76188 727.01108 -0.00280 0.00000 0.00000 0.00000 + C 6.12169 2.27570 -0.10722 0.00491 0.06665 -0.02563 -1181.77796 -2098.59291 -1375.45457 0.02631 0.00000 0.00000 0.00000 + C 3.96847 3.62694 -0.05262 0.03787 0.00808 -0.01699 217.16639 170.45740 -764.80545 0.00453 0.00000 0.00000 0.00000 + C 5.41850 3.48721 0.03097 -0.03680 0.07597 -0.02130 -1069.07987 -1653.27048 2063.77286 -0.01035 0.00000 0.00000 0.00000 + C 5.30658 2.55125 10.26417 -0.09241 0.03040 0.00241 1823.58631 -137.15594 1548.38629 0.00181 0.00000 0.00000 0.00000 + C -0.40493 2.48626 10.05922 0.03959 -0.01289 0.00388 985.49747 396.19491 -402.99493 0.03683 0.00000 0.00000 0.00000 + C 5.93838 3.78623 10.21912 0.05265 0.01826 0.00691 -1079.66695 -187.24493 -1006.79064 -0.00415 0.00000 0.00000 0.00000 + C 7.40045 3.64537 10.26106 -0.01436 0.07434 -0.02383 825.66554 -2080.18765 1155.64138 -0.00511 0.00000 0.00000 0.00000 +32 +time= 230.000 (fs) Energy= -186.35929 (Hartree) Temperature= 1582.680 (Given Temp.= 869.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.46259 -0.10783 -0.10415 0.00547 0.09744 -0.01847 -1368.90512 -1476.96978 1200.44877 0.00366 0.00000 0.00000 0.00000 + C 1.79128 -0.00111 -0.26196 0.04904 -0.05407 -0.01619 -580.84721 1048.38083 112.36875 -0.01104 0.00000 0.00000 0.00000 + C -0.29201 1.22241 -0.25168 -0.05930 -0.05031 -0.00574 -654.82505 2223.58249 328.86403 0.00259 0.00000 0.00000 0.00000 + C 1.06823 1.13976 -0.26460 0.05370 0.09781 0.00045 -1509.37148 -874.16338 -198.29429 0.01938 0.00000 0.00000 0.00000 + C 1.05953 0.10453 10.05917 -0.07855 0.00014 0.02637 1243.07555 -235.52655 -1742.30256 0.05685 0.00000 0.00000 0.00000 + C 3.87160 0.06540 10.41877 0.03845 -0.07715 -0.03530 1859.09502 839.77828 -1.23604 0.00421 0.00000 0.00000 0.00000 + C 1.72367 1.28829 10.11418 0.05514 0.05893 0.01684 286.09621 844.84747 776.59598 -0.04917 0.00000 0.00000 0.00000 + C 3.22903 1.20799 10.35735 -0.12992 0.08925 -0.02438 663.53807 -79.54846 1175.85926 0.05112 0.00000 0.00000 0.00000 + C 7.51203 2.42702 -0.38169 0.01034 -0.01600 0.05077 -27.94136 -864.74273 198.36794 -0.03387 0.00000 0.00000 0.00000 + C 1.82631 2.48167 -0.24052 -0.01914 -0.04605 -0.01128 -115.73604 1120.33930 45.98066 -0.02531 0.00000 0.00000 0.00000 + C -0.29758 3.70603 -0.21873 -0.02849 -0.07927 -0.02182 -1831.85858 654.31992 -2106.12138 0.02680 0.00000 0.00000 0.00000 + C 1.08504 3.68118 -0.36439 0.03768 0.00644 0.03153 -37.92821 661.81550 -1259.97182 0.00649 0.00000 0.00000 0.00000 + C 1.04403 2.59897 10.08796 -0.03505 -0.08180 0.00316 480.96931 799.80324 1457.73075 -0.01802 0.00000 0.00000 0.00000 + C 3.76474 2.48086 10.31745 0.07895 0.03977 -0.00123 1916.19848 252.85917 -753.21426 -0.02005 0.00000 0.00000 0.00000 + C 1.62188 3.82570 10.22088 0.12605 -0.05303 -0.01077 652.11705 -482.84246 737.20707 0.04142 0.00000 0.00000 0.00000 + C 3.06085 3.73673 10.25731 0.04196 0.00500 0.02463 380.55354 -485.44725 -1156.52527 -0.04338 0.00000 0.00000 0.00000 + C 3.29967 -0.02238 -0.31357 -0.09638 -0.10854 0.03198 -850.56489 641.29426 -1362.80590 0.00085 0.00000 0.00000 0.00000 + C 6.04245 -0.12517 -0.10281 0.01070 -0.01492 -0.00494 378.30549 -692.32989 -674.52875 -0.01892 0.00000 0.00000 0.00000 + C 3.91686 1.09563 -0.22520 0.06504 0.16869 0.00501 170.45343 -1716.01590 409.09496 0.02932 0.00000 0.00000 0.00000 + C 5.34895 1.15890 -0.29971 -0.00804 -0.10264 0.03878 -1770.50987 1116.51117 610.44855 -0.00865 0.00000 0.00000 0.00000 + C 5.31478 0.17805 10.20882 -0.03351 -0.07358 0.02628 1153.25512 -243.13782 -1414.13946 -0.01541 0.00000 0.00000 0.00000 + C -0.33810 -0.05165 10.22973 -0.06070 0.06907 -0.04148 887.83636 -571.61246 1593.17490 -0.03174 0.00000 0.00000 0.00000 + C 6.00549 1.38817 10.17239 0.05723 -0.05833 -0.00633 499.93728 623.24030 -1038.84653 0.01824 0.00000 0.00000 0.00000 + C 7.48305 1.26588 10.02294 -0.04261 -0.04399 0.03383 -171.91881 1017.12024 1544.29143 -0.03241 0.00000 0.00000 0.00000 + C 3.24175 2.46812 -0.12148 -0.02767 -0.06892 -0.01770 -2123.48835 253.07817 636.47949 -0.00712 0.00000 0.00000 0.00000 + C 6.11039 2.25800 -0.12165 0.01225 0.08893 -0.01636 -1129.71968 -1769.90539 -1442.64261 0.02858 0.00000 0.00000 0.00000 + C 3.97213 3.62893 -0.06075 0.01950 -0.00033 -0.01501 365.74136 198.79307 -813.33235 0.00311 0.00000 0.00000 0.00000 + C 5.40660 3.47422 0.05018 -0.02468 0.08163 -0.03097 -1190.17025 -1298.64471 1921.02577 -0.01588 0.00000 0.00000 0.00000 + C 5.32056 2.55115 10.27933 -0.10480 0.03196 -0.00396 1397.29114 -9.44641 1516.31304 0.00839 0.00000 0.00000 0.00000 + C -0.39372 2.48959 10.05546 0.03632 -0.02046 0.00760 1120.26403 332.88125 -376.20618 0.04132 0.00000 0.00000 0.00000 + C 5.93003 3.78515 10.20961 0.07198 0.01835 0.01052 -835.67300 -107.69647 -951.27730 -0.00424 0.00000 0.00000 0.00000 + C 7.40790 3.62816 10.27133 -0.02105 0.09589 -0.02592 744.73047 -1720.61500 1027.19334 -0.00715 0.00000 0.00000 0.00000 +32 +time= 231.000 (fs) Energy= -186.34358 (Hartree) Temperature= 1343.480 (Given Temp.= 868.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.44958 -0.11814 -0.09330 0.00822 0.11122 -0.02272 -1300.65047 -1031.22254 1085.02428 0.00590 0.00000 0.00000 0.00000 + C 1.78766 0.00682 -0.26153 0.04580 -0.06038 -0.01885 -361.96052 793.35251 42.79582 -0.00748 0.00000 0.00000 0.00000 + C -0.30075 1.24185 -0.24874 -0.05007 -0.07656 -0.00313 -873.85875 1944.34650 294.50653 0.00541 0.00000 0.00000 0.00000 + C 1.05583 1.13529 -0.26649 0.05591 0.10956 0.00138 -1240.34497 -447.16405 -189.78615 0.01629 0.00000 0.00000 0.00000 + C 1.06835 0.10226 10.04340 -0.07708 0.00245 0.03366 882.01304 -227.01850 -1576.56454 0.04965 0.00000 0.00000 0.00000 + C 3.89113 0.07038 10.41732 0.02177 -0.07642 -0.03760 1952.94675 497.95964 -144.69448 0.00195 0.00000 0.00000 0.00000 + C 1.72868 1.29885 10.12237 0.05310 0.04543 0.01604 500.64965 1056.02927 818.98123 -0.04810 0.00000 0.00000 0.00000 + C 3.23016 1.21084 10.36773 -0.11660 0.08955 -0.02568 113.11750 285.92778 1037.23852 0.04688 0.00000 0.00000 0.00000 + C 7.51218 2.41801 -0.37771 -0.00556 0.00059 0.04454 15.05357 -900.72788 398.10646 -0.02895 0.00000 0.00000 0.00000 + C 1.82441 2.49062 -0.24053 -0.03035 -0.05116 -0.01306 -189.65112 895.52163 -1.41312 -0.02066 0.00000 0.00000 0.00000 + C -0.31644 3.70913 -0.23997 -0.00443 -0.08722 -0.01858 -1886.09486 310.11672 -2124.02559 0.02347 0.00000 0.00000 0.00000 + C 1.08620 3.68784 -0.37528 0.02162 0.00630 0.03296 116.51495 665.77475 -1089.45170 -0.00040 0.00000 0.00000 0.00000 + C 1.04725 2.60337 10.10218 -0.03130 -0.08800 0.00051 322.34629 440.42405 1421.59717 -0.01265 0.00000 0.00000 0.00000 + C 3.78647 2.48492 10.31012 0.06493 0.03234 0.00292 2172.74974 406.06119 -732.88293 -0.01793 0.00000 0.00000 0.00000 + C 1.63331 3.81888 10.22757 0.12068 -0.03737 -0.01411 1142.60370 -682.19311 668.65457 0.04441 0.00000 0.00000 0.00000 + C 3.06623 3.73224 10.24713 0.05322 0.00938 0.02793 538.32656 -448.78632 -1017.52403 -0.04449 0.00000 0.00000 0.00000 + C 3.28754 -0.02059 -0.32544 -0.08562 -0.11035 0.03421 -1213.74575 178.53422 -1187.00363 -0.00013 0.00000 0.00000 0.00000 + C 6.04654 -0.13247 -0.10953 -0.00829 -0.01336 0.00117 409.10389 -729.72129 -671.94569 -0.02315 0.00000 0.00000 0.00000 + C 3.92115 1.08590 -0.22104 0.04465 0.17593 0.00649 429.11390 -972.62043 415.73926 0.03243 0.00000 0.00000 0.00000 + C 5.33152 1.16551 -0.29224 0.00544 -0.12250 0.03369 -1743.67250 661.75234 747.57296 -0.00277 0.00000 0.00000 0.00000 + C 5.32457 0.17271 10.19622 -0.03401 -0.06306 0.02676 978.28332 -534.06801 -1259.78332 -0.01328 0.00000 0.00000 0.00000 + C -0.33199 -0.05436 10.24344 -0.06047 0.06871 -0.04458 611.27086 -271.60145 1371.03656 -0.03509 0.00000 0.00000 0.00000 + C 6.01265 1.39182 10.16210 0.05590 -0.06241 -0.00106 715.79755 365.18114 -1029.67027 0.01734 0.00000 0.00000 0.00000 + C 7.47966 1.27392 10.03924 -0.03165 -0.05108 0.02870 -339.36096 804.12511 1629.94069 -0.03219 0.00000 0.00000 0.00000 + C 3.22011 2.46776 -0.11605 -0.00152 -0.06199 -0.01753 -2164.61301 -35.59155 543.16621 -0.00999 0.00000 0.00000 0.00000 + C 6.09997 2.24451 -0.13626 0.01706 0.10551 -0.00766 -1041.93143 -1348.92015 -1460.66529 0.02797 0.00000 0.00000 0.00000 + C 3.97646 3.63084 -0.06922 -0.00164 -0.00905 -0.01305 432.73996 190.78300 -846.99033 0.00297 0.00000 0.00000 0.00000 + C 5.39409 3.46499 0.06749 -0.01113 0.08334 -0.04007 -1250.47601 -923.14722 1730.60878 -0.02091 0.00000 0.00000 0.00000 + C 5.32980 2.55236 10.29383 -0.10913 0.02928 -0.01042 924.30716 120.82340 1449.29328 0.01273 0.00000 0.00000 0.00000 + C -0.38142 2.49197 10.05213 0.02903 -0.02572 0.01139 1230.28661 238.51882 -332.66459 0.04328 0.00000 0.00000 0.00000 + C 5.92488 3.78486 10.20084 0.08602 0.01596 0.01380 -514.99543 -29.47261 -876.52961 -0.00295 0.00000 0.00000 0.00000 + C 7.41424 3.61543 10.28021 -0.02442 0.11097 -0.02808 634.13079 -1272.97697 887.33295 -0.00956 0.00000 0.00000 0.00000 +32 +time= 232.000 (fs) Energy= -186.33968 (Hartree) Temperature= 1182.186 (Given Temp.= 867.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.43740 -0.12355 -0.08378 0.01409 0.11561 -0.02670 -1217.93985 -540.96836 951.68278 0.00693 0.00000 0.00000 0.00000 + C 1.78604 0.01200 -0.26188 0.03949 -0.06128 -0.02082 -162.47366 518.34705 -35.26695 -0.00244 0.00000 0.00000 0.00000 + C -0.31118 1.25745 -0.24603 -0.03509 -0.10109 -0.00049 -1043.80546 1560.02763 270.65726 0.00876 0.00000 0.00000 0.00000 + C 1.04617 1.13543 -0.26826 0.05558 0.11393 0.00213 -966.50516 14.19311 -176.98166 0.01052 0.00000 0.00000 0.00000 + C 1.07371 0.10017 10.02960 -0.06998 0.00291 0.04126 535.89847 -208.44778 -1380.20460 0.03946 0.00000 0.00000 0.00000 + C 3.91080 0.07207 10.41440 0.00022 -0.06676 -0.03897 1967.10458 169.12418 -291.71165 -0.00148 0.00000 0.00000 0.00000 + C 1.73565 1.31085 10.13090 0.04725 0.02860 0.01448 697.00586 1200.23105 852.96058 -0.04459 0.00000 0.00000 0.00000 + C 3.22652 1.21723 10.37666 -0.09539 0.08176 -0.02663 -364.11533 638.31873 893.69925 0.03996 0.00000 0.00000 0.00000 + C 7.51210 2.40937 -0.37207 -0.02271 0.01903 0.03764 -8.07898 -864.12370 563.65305 -0.02127 0.00000 0.00000 0.00000 + C 1.82136 2.49716 -0.24107 -0.04115 -0.05447 -0.01464 -305.56551 654.01769 -54.31585 -0.01526 0.00000 0.00000 0.00000 + C -0.33477 3.70858 -0.26115 0.01591 -0.08751 -0.01441 -1832.49626 -55.40376 -2118.78434 0.01777 0.00000 0.00000 0.00000 + C 1.08820 3.69450 -0.38442 0.00568 0.00417 0.03351 199.76691 666.08519 -914.40388 -0.00566 0.00000 0.00000 0.00000 + C 1.04908 2.60404 10.11588 -0.02391 -0.08796 -0.00141 183.14494 66.80041 1369.70324 -0.00644 0.00000 0.00000 0.00000 + C 3.81001 2.49014 10.30319 0.04837 0.02406 0.00699 2353.64503 521.84672 -693.20309 -0.01415 0.00000 0.00000 0.00000 + C 1.64919 3.81080 10.23343 0.10775 -0.02090 -0.01800 1588.73100 -807.84956 586.03613 0.04498 0.00000 0.00000 0.00000 + C 3.07357 3.72831 10.23847 0.06397 0.01336 0.03029 733.74207 -393.71589 -865.59898 -0.04244 0.00000 0.00000 0.00000 + C 3.27239 -0.02335 -0.33547 -0.06501 -0.09651 0.03699 -1514.96493 -275.82925 -1003.19910 -0.00347 0.00000 0.00000 0.00000 + C 6.05014 -0.14003 -0.11594 -0.02639 -0.01078 0.00710 359.95233 -756.20412 -641.68476 -0.02438 0.00000 0.00000 0.00000 + C 3.92709 1.08368 -0.21678 0.01400 0.16363 0.00651 593.90900 -222.11036 426.28388 0.03235 0.00000 0.00000 0.00000 + C 5.31496 1.16691 -0.28368 0.02291 -0.13025 0.02903 -1655.45057 139.78683 855.83927 0.00356 0.00000 0.00000 0.00000 + C 5.33260 0.16502 10.18519 -0.03190 -0.05033 0.02657 803.19577 -769.55868 -1103.41873 -0.00956 0.00000 0.00000 0.00000 + C -0.32856 -0.05419 10.25482 -0.05818 0.06625 -0.04680 342.78458 17.41891 1138.18656 -0.03561 0.00000 0.00000 0.00000 + C 6.02180 1.39280 10.15215 0.04791 -0.06157 0.00481 915.35572 98.17689 -994.90414 0.01503 0.00000 0.00000 0.00000 + C 7.47511 1.27959 10.05609 -0.01930 -0.05409 0.02312 -454.86719 566.44293 1684.49738 -0.02978 0.00000 0.00000 0.00000 + C 3.19922 2.46491 -0.11153 0.02556 -0.05367 -0.01708 -2088.62420 -285.66708 451.46729 -0.01131 0.00000 0.00000 0.00000 + C 6.09064 2.23581 -0.15062 0.01804 0.11409 0.00012 -933.18409 -869.74557 -1436.28104 0.02449 0.00000 0.00000 0.00000 + C 3.98055 3.63230 -0.07790 -0.02365 -0.01657 -0.01112 409.65702 146.85160 -867.79015 0.00430 0.00000 0.00000 0.00000 + C 5.38161 3.45949 0.08251 0.00281 0.08160 -0.04824 -1248.16531 -550.05113 1502.39947 -0.02489 0.00000 0.00000 0.00000 + C 5.33427 2.55471 10.30735 -0.10485 0.02289 -0.01714 446.57327 235.02403 1352.02552 0.01474 0.00000 0.00000 0.00000 + C -0.36841 2.49322 10.04940 0.01751 -0.02788 0.01554 1301.31480 125.15939 -273.82590 0.04282 0.00000 0.00000 0.00000 + C 5.92341 3.78522 10.19297 0.09482 0.01108 0.01683 -146.54026 36.39226 -787.28232 -0.00079 0.00000 0.00000 0.00000 + C 7.41935 3.60769 10.28760 -0.02426 0.11866 -0.03048 510.99542 -774.56937 739.76547 -0.01214 0.00000 0.00000 0.00000 +32 +time= 233.000 (fs) Energy= -186.34548 (Hartree) Temperature= 1096.677 (Given Temp.= 866.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.42629 -0.12406 -0.07573 0.02314 0.11119 -0.03089 -1111.14467 -50.65016 804.69851 0.00645 0.00000 0.00000 0.00000 + C 1.78608 0.01449 -0.26306 0.03019 -0.05705 -0.02207 4.09162 249.00990 -118.15200 0.00341 0.00000 0.00000 0.00000 + C -0.32262 1.26832 -0.24345 -0.01756 -0.12229 0.00187 -1143.31467 1086.91729 257.62020 0.01185 0.00000 0.00000 0.00000 + C 1.03915 1.14018 -0.26987 0.05370 0.11144 0.00272 -701.94353 475.04603 -161.12630 0.00299 0.00000 0.00000 0.00000 + C 1.07601 0.09829 10.01803 -0.05885 0.00194 0.04873 230.56956 -188.16273 -1156.75120 0.02736 0.00000 0.00000 0.00000 + C 3.92967 0.07098 10.41003 -0.02374 -0.05190 -0.03926 1887.66260 -108.17237 -437.64235 -0.00558 0.00000 0.00000 0.00000 + C 1.74425 1.32352 10.13967 0.03846 0.01013 0.01220 859.90310 1267.05402 876.79171 -0.03899 0.00000 0.00000 0.00000 + C 3.21916 1.22666 10.38416 -0.06870 0.06869 -0.02742 -735.62589 943.41473 749.34431 0.03116 0.00000 0.00000 0.00000 + C 7.51110 2.40185 -0.36514 -0.03908 0.03674 0.03057 -99.73318 -751.77172 693.08074 -0.01161 0.00000 0.00000 0.00000 + C 1.81676 2.50123 -0.24219 -0.05032 -0.05608 -0.01588 -459.75603 406.69564 -111.39262 -0.00966 0.00000 0.00000 0.00000 + C -0.35170 3.70450 -0.28206 0.03080 -0.07971 -0.00880 -1693.27584 -407.57955 -2090.64823 0.01053 0.00000 0.00000 0.00000 + C 1.09034 3.70105 -0.39184 -0.00899 -0.00003 0.03318 214.59607 655.78715 -741.34765 -0.00900 0.00000 0.00000 0.00000 + C 1.04987 2.60112 10.12896 -0.01327 -0.08147 -0.00262 78.82496 -292.18119 1308.09101 0.00018 0.00000 0.00000 0.00000 + C 3.83454 2.49612 10.29682 0.02945 0.01556 0.01079 2453.43751 598.00050 -636.57518 -0.00885 0.00000 0.00000 0.00000 + C 1.66880 3.80220 10.23832 0.08852 -0.00613 -0.02209 1960.24650 -859.53668 489.21173 0.04288 0.00000 0.00000 0.00000 + C 3.08320 3.72507 10.23140 0.07356 0.01718 0.03170 962.87986 -323.53979 -707.57417 -0.03773 0.00000 0.00000 0.00000 + C 3.25522 -0.02991 -0.34360 -0.03790 -0.07305 0.04027 -1716.42767 -655.46457 -812.41656 -0.00809 0.00000 0.00000 0.00000 + C 6.05253 -0.14772 -0.12181 -0.04242 -0.00703 0.01256 238.34508 -768.99582 -586.73375 -0.02249 0.00000 0.00000 0.00000 + C 3.93335 1.08818 -0.21242 -0.02266 0.13843 0.00521 626.35859 449.67862 435.26729 0.02978 0.00000 0.00000 0.00000 + C 5.30001 1.16298 -0.27429 0.04402 -0.12642 0.02500 -1495.08980 -393.46414 938.49529 0.00924 0.00000 0.00000 0.00000 + C 5.33901 0.15560 10.17568 -0.02756 -0.03641 0.02577 641.17453 -941.97138 -950.77081 -0.00481 0.00000 0.00000 0.00000 + C -0.32763 -0.05134 10.26384 -0.05419 0.06210 -0.04813 93.13922 285.02336 902.15877 -0.03372 0.00000 0.00000 0.00000 + C 6.03252 1.39125 10.14280 0.03425 -0.05666 0.01108 1072.00481 -155.20020 -934.80281 0.01164 0.00000 0.00000 0.00000 + C 7.46996 1.28283 10.07318 -0.00583 -0.05358 0.01739 -514.48117 324.24703 1709.36464 -0.02546 0.00000 0.00000 0.00000 + C 3.18022 2.45999 -0.10789 0.05091 -0.04524 -0.01669 -1899.83475 -491.35574 363.85514 -0.01135 0.00000 0.00000 0.00000 + C 6.08242 2.23209 -0.16439 0.01490 0.11411 0.00702 -822.01815 -372.14507 -1377.14481 0.01870 0.00000 0.00000 0.00000 + C 3.98352 3.63304 -0.08667 -0.04458 -0.02211 -0.00924 297.12676 73.75399 -877.38550 0.00671 0.00000 0.00000 0.00000 + C 5.36975 3.45752 0.09497 0.01593 0.07710 -0.05526 -1185.84926 -197.09691 1245.67768 -0.02746 0.00000 0.00000 0.00000 + C 5.33430 2.55789 10.31962 -0.09222 0.01413 -0.02407 3.68623 318.13489 1227.39280 0.01479 0.00000 0.00000 0.00000 + C -0.35522 2.49329 10.04740 0.00255 -0.02667 0.02003 1319.10966 7.14039 -199.71586 0.04021 0.00000 0.00000 0.00000 + C 5.92585 3.78602 10.18610 0.09861 0.00414 0.01957 243.47506 79.76204 -686.97641 0.00160 0.00000 0.00000 0.00000 + C 7.42327 3.60506 10.29347 -0.02089 0.11907 -0.03314 391.86287 -262.37756 586.10639 -0.01468 0.00000 0.00000 0.00000 +32 +time= 234.000 (fs) Energy= -186.35732 (Hartree) Temperature= 1063.144 (Given Temp.= 865.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.41659 -0.12005 -0.06928 0.03392 0.09958 -0.03553 -969.90885 401.35946 645.19749 0.00447 0.00000 0.00000 0.00000 + C 1.78734 0.01457 -0.26509 0.01855 -0.04870 -0.02262 126.03836 7.50051 -202.39338 0.00924 0.00000 0.00000 0.00000 + C -0.33427 1.27378 -0.24091 -0.00104 -0.13726 0.00362 -1165.35573 545.51366 254.12823 0.01382 0.00000 0.00000 0.00000 + C 1.03460 1.14923 -0.27131 0.05080 0.10282 0.00314 -454.61915 905.51949 -143.22090 -0.00503 0.00000 0.00000 0.00000 + C 1.07584 0.09657 10.00893 -0.04517 0.00011 0.05557 -17.45644 -172.25477 -910.00078 0.01431 0.00000 0.00000 0.00000 + C 3.94678 0.06785 10.40425 -0.04716 -0.03549 -0.03848 1710.62268 -313.51911 -577.71873 -0.00986 0.00000 0.00000 0.00000 + C 1.75403 1.33606 10.14856 0.02739 -0.00841 0.00934 978.58594 1253.66968 888.53628 -0.03165 0.00000 0.00000 0.00000 + C 3.20934 1.23847 10.39022 -0.03921 0.05330 -0.02801 -982.04753 1180.85477 606.25381 0.02127 0.00000 0.00000 0.00000 + C 7.50857 2.39614 -0.35727 -0.05227 0.05039 0.02384 -253.60862 -570.91881 787.03705 -0.00112 0.00000 0.00000 0.00000 + C 1.81032 2.50285 -0.24390 -0.05624 -0.05593 -0.01665 -643.65921 162.35753 -170.87950 -0.00426 0.00000 0.00000 0.00000 + C -0.36666 3.69737 -0.30243 0.04029 -0.06490 -0.00179 -1496.07367 -712.59509 -2036.60446 0.00275 0.00000 0.00000 0.00000 + C 1.09203 3.70733 -0.39759 -0.02174 -0.00604 0.03210 169.00923 627.53238 -575.31943 -0.01050 0.00000 0.00000 0.00000 + C 1.05009 2.59503 10.14137 -0.00053 -0.06924 -0.00331 21.71936 -609.27811 1241.36176 0.00685 0.00000 0.00000 0.00000 + C 3.85921 2.50247 10.29116 0.00840 0.00742 0.01410 2467.32702 635.27822 -565.64698 -0.00231 0.00000 0.00000 0.00000 + C 1.69114 3.79373 10.24211 0.06485 0.00553 -0.02593 2234.29839 -847.50660 378.84953 0.03824 0.00000 0.00000 0.00000 + C 3.09539 3.72267 10.22591 0.08114 0.02088 0.03217 1219.17711 -240.17266 -548.99260 -0.03106 0.00000 0.00000 0.00000 + C 3.23726 -0.03914 -0.34975 -0.00894 -0.04684 0.04344 -1796.18529 -922.93383 -614.65629 -0.01267 0.00000 0.00000 0.00000 + C 6.05309 -0.15536 -0.12692 -0.05490 -0.00215 0.01740 56.46474 -764.45954 -510.77759 -0.01784 0.00000 0.00000 0.00000 + C 3.93843 1.09808 -0.20805 -0.05871 0.10779 0.00312 507.78891 990.45215 437.66199 0.02578 0.00000 0.00000 0.00000 + C 5.28748 1.15410 -0.26430 0.06588 -0.11327 0.02151 -1252.90928 -888.07446 999.36848 0.01332 0.00000 0.00000 0.00000 + C 5.34403 0.14511 10.16762 -0.02150 -0.02239 0.02448 502.15770 -1048.88576 -805.73687 0.00033 0.00000 0.00000 0.00000 + C -0.32893 -0.04610 10.27053 -0.04870 0.05654 -0.04856 -130.13269 524.02775 668.71904 -0.03004 0.00000 0.00000 0.00000 + C 6.04417 1.38747 10.13430 0.01650 -0.04916 0.01746 1164.56099 -377.78231 -849.89817 0.00751 0.00000 0.00000 0.00000 + C 7.46480 1.28377 10.09025 0.00810 -0.05024 0.01174 -516.04377 93.54434 1706.42227 -0.01965 0.00000 0.00000 0.00000 + C 3.16410 2.45346 -0.10509 0.07167 -0.03715 -0.01662 -1612.42350 -653.34107 280.72617 -0.01060 0.00000 0.00000 0.00000 + C 6.07515 2.23314 -0.17729 0.00856 0.10656 0.01323 -726.49826 105.47989 -1289.70306 0.01175 0.00000 0.00000 0.00000 + C 3.98456 3.63285 -0.09544 -0.06246 -0.02554 -0.00727 104.00908 -18.88445 -877.13732 0.00944 0.00000 0.00000 0.00000 + C 5.35905 3.45875 0.10465 0.02684 0.07061 -0.06115 -1070.56218 123.28070 968.66736 -0.02854 0.00000 0.00000 0.00000 + C 5.33061 2.56151 10.33039 -0.07205 0.00465 -0.03087 -369.59262 361.65094 1077.35545 0.01342 0.00000 0.00000 0.00000 + C -0.34249 2.49228 10.04630 -0.01434 -0.02268 0.02473 1272.83794 -101.08648 -110.12631 0.03579 0.00000 0.00000 0.00000 + C 5.93216 3.78695 10.18032 0.09745 -0.00401 0.02206 631.96443 93.07676 -578.34401 0.00377 0.00000 0.00000 0.00000 + C 7.42617 3.60737 10.29773 -0.01503 0.11323 -0.03588 290.51488 230.59484 426.87147 -0.01692 0.00000 0.00000 0.00000 +32 +time= 235.000 (fs) Energy= -186.37232 (Hartree) Temperature= 1056.538 (Given Temp.= 864.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.40870 -0.11219 -0.06455 0.04408 0.08295 -0.04048 -789.57133 785.97822 472.76422 0.00127 0.00000 0.00000 0.00000 + C 1.78929 0.01267 -0.26794 0.00557 -0.03750 -0.02248 195.36961 -189.69481 -284.84895 0.01428 0.00000 0.00000 0.00000 + C -0.34545 1.27344 -0.23834 0.01151 -0.14289 0.00445 -1117.61388 -33.66814 257.39605 0.01412 0.00000 0.00000 0.00000 + C 1.03231 1.16204 -0.27255 0.04683 0.08894 0.00337 -229.04254 1280.77522 -124.19426 -0.01223 0.00000 0.00000 0.00000 + C 1.07384 0.09493 10.00248 -0.03032 -0.00218 0.06131 -199.30201 -164.12040 -644.83075 0.00115 0.00000 0.00000 0.00000 + C 3.96122 0.06342 10.39717 -0.06734 -0.01996 -0.03682 1443.62738 -442.98165 -707.53411 -0.01380 0.00000 0.00000 0.00000 + C 1.76449 1.34769 10.15742 0.01479 -0.02586 0.00604 1045.61705 1163.75083 886.62439 -0.02296 0.00000 0.00000 0.00000 + C 3.19838 1.25191 10.39488 -0.00941 0.03762 -0.02841 -1096.79076 1343.65218 465.92255 0.01102 0.00000 0.00000 0.00000 + C 7.50403 2.39273 -0.34879 -0.06013 0.05685 0.01785 -453.63640 -341.73847 848.23798 0.00890 0.00000 0.00000 0.00000 + C 1.80190 2.50214 -0.24620 -0.05751 -0.05378 -0.01675 -842.34244 -70.96051 -230.58914 0.00068 0.00000 0.00000 0.00000 + C -0.37933 3.68794 -0.32196 0.04533 -0.04533 0.00612 -1266.50657 -943.16454 -1953.04814 -0.00460 0.00000 0.00000 0.00000 + C 1.09277 3.71308 -0.40179 -0.03217 -0.01337 0.03039 73.53431 575.12077 -419.93095 -0.01044 0.00000 0.00000 0.00000 + C 1.05027 2.58641 10.15310 0.01270 -0.05280 -0.00373 18.58078 -861.99719 1172.55756 0.01320 0.00000 0.00000 0.00000 + C 3.88312 2.50884 10.28633 -0.01401 0.00009 0.01673 2391.19204 636.91483 -483.45919 0.00497 0.00000 0.00000 0.00000 + C 1.71511 3.78585 10.24468 0.03900 0.01371 -0.02908 2396.74855 -787.34479 257.06623 0.03165 0.00000 0.00000 0.00000 + C 3.11032 3.72122 10.22196 0.08556 0.02452 0.03185 1492.72631 -145.06215 -394.50999 -0.02328 0.00000 0.00000 0.00000 + C 3.21974 -0.04985 -0.35386 0.01784 -0.02256 0.04583 -1752.25292 -1071.08721 -411.70094 -0.01599 0.00000 0.00000 0.00000 + C 6.05141 -0.16275 -0.13110 -0.06249 0.00387 0.02148 -168.01214 -739.06133 -417.70851 -0.01126 0.00000 0.00000 0.00000 + C 3.94091 1.11190 -0.20374 -0.08731 0.07701 0.00086 247.75763 1381.98373 430.72346 0.02129 0.00000 0.00000 0.00000 + C 5.27817 1.14103 -0.25388 0.08381 -0.09372 0.01844 -930.76101 -1306.34998 1041.70223 0.01514 0.00000 0.00000 0.00000 + C 5.34796 0.13418 10.16091 -0.01451 -0.00932 0.02285 392.82509 -1092.60210 -670.89948 0.00516 0.00000 0.00000 0.00000 + C -0.33214 -0.03881 10.27496 -0.04190 0.04989 -0.04811 -321.24467 729.20651 442.53306 -0.02522 0.00000 0.00000 0.00000 + C 6.05596 1.38188 10.12689 -0.00330 -0.04069 0.02345 1179.25553 -559.65484 -741.45164 0.00298 0.00000 0.00000 0.00000 + C 7.46020 1.28263 10.10702 0.02149 -0.04448 0.00640 -460.32426 -113.71562 1677.69747 -0.01288 0.00000 0.00000 0.00000 + C 3.15159 2.44572 -0.10308 0.08551 -0.02939 -0.01698 -1250.83903 -774.38541 200.97094 -0.00954 0.00000 0.00000 0.00000 + C 6.06856 2.23846 -0.18908 0.00062 0.09333 0.01891 -659.53859 531.52422 -1178.75553 0.00495 0.00000 0.00000 0.00000 + C 3.98303 3.63164 -0.10412 -0.07551 -0.02712 -0.00510 -153.15029 -121.29088 -867.45129 0.01169 0.00000 0.00000 0.00000 + C 5.34990 3.46278 0.11144 0.03412 0.06274 -0.06591 -914.35045 403.19035 678.21098 -0.02826 0.00000 0.00000 0.00000 + C 5.32416 2.56515 10.33944 -0.04564 -0.00422 -0.03704 -644.38899 364.31446 904.48321 0.01126 0.00000 0.00000 0.00000 + C -0.33091 2.49040 10.04624 -0.03107 -0.01662 0.02929 1158.05233 -188.26151 -5.29818 0.02984 0.00000 0.00000 0.00000 + C 5.94214 3.78768 10.17568 0.09163 -0.01219 0.02427 997.63979 72.71308 -463.40801 0.00542 0.00000 0.00000 0.00000 + C 7.42834 3.61415 10.30036 -0.00756 0.10247 -0.03837 216.74190 678.01713 262.72873 -0.01852 0.00000 0.00000 0.00000 +32 +time= 236.000 (fs) Energy= -186.38880 (Hartree) Temperature= 1060.707 (Given Temp.= 863.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.40295 -0.10134 -0.06168 0.05141 0.06324 -0.04539 -575.02540 1084.63904 287.30689 -0.00260 0.00000 0.00000 0.00000 + C 1.79138 0.00935 -0.27156 -0.00750 -0.02497 -0.02176 208.79981 -332.36100 -362.53989 0.01798 0.00000 0.00000 0.00000 + C -0.35564 1.26735 -0.23571 0.01863 -0.13721 0.00426 -1019.45781 -609.21434 263.36513 0.01265 0.00000 0.00000 0.00000 + C 1.03202 1.17785 -0.27360 0.04143 0.07063 0.00339 -29.33971 1580.74764 -104.91634 -0.01760 0.00000 0.00000 0.00000 + C 1.07072 0.09327 9.99881 -0.01550 -0.00450 0.06553 -312.55703 -165.33367 -367.46300 -0.01130 0.00000 0.00000 0.00000 + C 3.97227 0.05839 10.38894 -0.08210 -0.00642 -0.03456 1104.83264 -503.11070 -823.57924 -0.01698 0.00000 0.00000 0.00000 + C 1.77506 1.35775 10.16612 0.00146 -0.04140 0.00260 1056.95387 1005.45948 869.90482 -0.01340 0.00000 0.00000 0.00000 + C 3.18754 1.26624 10.39817 0.01865 0.02276 -0.02852 -1084.08567 1433.44982 329.55554 0.00107 0.00000 0.00000 0.00000 + C 7.49727 2.39176 -0.33998 -0.06144 0.05446 0.01290 -675.53161 -96.32945 881.01252 0.01737 0.00000 0.00000 0.00000 + C 1.79155 2.49929 -0.24908 -0.05326 -0.04937 -0.01610 -1035.66320 -284.89360 -287.64822 0.00502 0.00000 0.00000 0.00000 + C -0.38958 3.67712 -0.34034 0.04721 -0.02361 0.01420 -1024.87385 -1082.60406 -1838.08413 -0.01072 0.00000 0.00000 0.00000 + C 1.09217 3.71803 -0.40457 -0.04014 -0.02126 0.02819 -59.83296 494.50399 -277.85406 -0.00926 0.00000 0.00000 0.00000 + C 1.05096 2.57605 10.16413 0.02442 -0.03408 -0.00411 68.98555 -1035.39249 1103.18479 0.01882 0.00000 0.00000 0.00000 + C 3.90536 2.51492 10.28239 -0.03678 -0.00617 0.01858 2223.94839 607.81021 -393.58608 0.01248 0.00000 0.00000 0.00000 + C 1.73954 3.77890 10.24596 0.01362 0.01884 -0.03122 2443.37807 -695.56408 127.65559 0.02388 0.00000 0.00000 0.00000 + C 3.12801 3.72083 10.21949 0.08569 0.02798 0.03081 1769.21741 -39.32898 -247.69526 -0.01534 0.00000 0.00000 0.00000 + C 3.20375 -0.06097 -0.35594 0.03984 -0.00238 0.04715 -1599.17237 -1112.64224 -207.62818 -0.01736 0.00000 0.00000 0.00000 + C 6.04729 -0.16965 -0.13421 -0.06409 0.01081 0.02475 -412.64596 -689.23102 -311.71194 -0.00372 0.00000 0.00000 0.00000 + C 3.93974 1.12819 -0.19960 -0.10323 0.04830 -0.00122 -116.35582 1629.10027 414.20397 0.01682 0.00000 0.00000 0.00000 + C 5.27268 1.12479 -0.24320 0.09307 -0.07033 0.01564 -549.22398 -1624.46436 1067.91527 0.01449 0.00000 0.00000 0.00000 + C 5.35112 0.12339 10.15544 -0.00750 0.00185 0.02116 316.03442 -1079.69271 -547.66008 0.00911 0.00000 0.00000 0.00000 + C -0.33690 -0.02984 10.27723 -0.03375 0.04236 -0.04681 -475.65412 896.98647 227.67154 -0.01978 0.00000 0.00000 0.00000 + C 6.06707 1.37489 10.12076 -0.02295 -0.03239 0.02865 1111.33059 -698.09321 -612.50479 -0.00175 0.00000 0.00000 0.00000 + C 7.45668 1.27975 10.12328 0.03306 -0.03675 0.00152 -352.27546 -288.12407 1625.86703 -0.00561 0.00000 0.00000 0.00000 + C 3.14312 2.43714 -0.10185 0.09102 -0.02165 -0.01789 -847.62020 -857.28676 123.00754 -0.00839 0.00000 0.00000 0.00000 + C 6.06229 2.24730 -0.19956 -0.00711 0.07651 0.02408 -626.54713 883.88313 -1047.94449 -0.00062 0.00000 0.00000 0.00000 + C 3.97852 3.62939 -0.11260 -0.08251 -0.02717 -0.00261 -451.09026 -225.20030 -848.00647 0.01284 0.00000 0.00000 0.00000 + C 5.34256 3.46916 0.11524 0.03679 0.05400 -0.06958 -734.25973 637.92632 380.55772 -0.02688 0.00000 0.00000 0.00000 + C 5.31617 2.56846 10.34657 -0.01487 -0.01171 -0.04210 -798.93917 330.42056 712.96439 0.00877 0.00000 0.00000 0.00000 + C -0.32112 2.48793 10.04738 -0.04541 -0.00946 0.03346 978.97776 -246.67742 113.16072 0.02269 0.00000 0.00000 0.00000 + C 5.95536 3.78788 10.17224 0.08142 -0.01915 0.02605 1321.54139 20.09704 -344.01416 0.00649 0.00000 0.00000 0.00000 + C 7.43010 3.62475 10.30132 0.00057 0.08821 -0.04029 176.15154 1060.52051 95.50286 -0.01916 0.00000 0.00000 0.00000 +32 +time= 237.000 (fs) Energy= -186.40558 (Hartree) Temperature= 1066.566 (Given Temp.= 862.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.39955 -0.08846 -0.06078 0.05445 0.04187 -0.04966 -340.00655 1287.82289 90.28191 -0.00647 0.00000 0.00000 0.00000 + C 1.79306 0.00518 -0.27589 -0.01935 -0.01249 -0.02060 168.49814 -417.18973 -433.06066 0.02007 0.00000 0.00000 0.00000 + C -0.36460 1.25601 -0.23303 0.02060 -0.12035 0.00321 -895.44258 -1133.70325 267.84272 0.00978 0.00000 0.00000 0.00000 + C 1.03341 1.19575 -0.27446 0.03422 0.04854 0.00316 139.22364 1789.98409 -86.28895 -0.02052 0.00000 0.00000 0.00000 + C 1.06712 0.09152 9.99795 -0.00159 -0.00660 0.06814 -360.12581 -175.56437 -85.49603 -0.02242 0.00000 0.00000 0.00000 + C 3.97947 0.05334 10.37970 -0.09008 0.00505 -0.03199 720.54650 -504.87894 -923.63980 -0.01929 0.00000 0.00000 0.00000 + C 1.78518 1.36565 10.17451 -0.01167 -0.05438 -0.00061 1012.13868 790.18617 838.60279 -0.00354 0.00000 0.00000 0.00000 + C 3.17797 1.28081 10.40016 0.04337 0.00906 -0.02841 -956.87893 1456.59110 198.55448 -0.00796 0.00000 0.00000 0.00000 + C 7.48836 2.39304 -0.33107 -0.05658 0.04389 0.00888 -891.08698 128.05871 890.72858 0.02367 0.00000 0.00000 0.00000 + C 1.77954 2.49459 -0.25247 -0.04359 -0.04232 -0.01470 -1200.94111 -470.46966 -338.93204 0.00861 0.00000 0.00000 0.00000 + C -0.39743 3.66586 -0.35727 0.04695 -0.00217 0.02182 -785.23366 -1125.95874 -1692.76940 -0.01520 0.00000 0.00000 0.00000 + C 1.08998 3.72188 -0.40608 -0.04562 -0.02884 0.02565 -218.96355 385.00894 -150.88325 -0.00750 0.00000 0.00000 0.00000 + C 1.05260 2.56482 10.17446 0.03293 -0.01497 -0.00468 164.21404 -1123.29413 1033.61054 0.02333 0.00000 0.00000 0.00000 + C 3.92505 2.52045 10.27940 -0.05833 -0.01121 0.01961 1968.89521 553.76543 -299.84379 0.01976 0.00000 0.00000 0.00000 + C 1.76335 3.77304 10.24591 -0.00894 0.02158 -0.03225 2381.17393 -586.19476 -4.56429 0.01562 0.00000 0.00000 0.00000 + C 3.14831 3.72158 10.21837 0.08048 0.03089 0.02915 2030.16004 75.49035 -111.58308 -0.00789 0.00000 0.00000 0.00000 + C 3.19013 -0.07166 -0.35601 0.05570 0.01353 0.04738 -1361.75884 -1068.89310 -7.49636 -0.01681 0.00000 0.00000 0.00000 + C 6.04077 -0.17577 -0.13618 -0.05934 0.01839 0.02715 -651.50704 -612.55505 -197.00124 0.00388 0.00000 0.00000 0.00000 + C 3.93447 1.14565 -0.19571 -0.10435 0.02154 -0.00297 -527.38226 1745.90814 389.34626 0.01256 0.00000 0.00000 0.00000 + C 5.27121 1.10648 -0.23241 0.09088 -0.04450 0.01310 -147.32182 -1830.37438 1079.75245 0.01162 0.00000 0.00000 0.00000 + C 5.35382 0.11318 10.15107 -0.00128 0.01054 0.01961 270.59589 -1020.46116 -436.11641 0.01187 0.00000 0.00000 0.00000 + C -0.34279 -0.01959 10.27751 -0.02428 0.03409 -0.04477 -589.07516 1024.91041 27.77127 -0.01413 0.00000 0.00000 0.00000 + C 6.07673 1.36694 10.11608 -0.04034 -0.02505 0.03275 965.41340 -795.33160 -467.63422 -0.00650 0.00000 0.00000 0.00000 + C 7.45466 1.27552 10.13882 0.04135 -0.02726 -0.00293 -201.98848 -422.62807 1553.94824 0.00173 0.00000 0.00000 0.00000 + C 3.13872 2.42811 -0.10140 0.08793 -0.01353 -0.01922 -439.70982 -903.55324 44.82932 -0.00715 0.00000 0.00000 0.00000 + C 6.05604 2.25880 -0.20856 -0.01340 0.05785 0.02862 -625.20278 1150.27890 -900.63680 -0.00442 0.00000 0.00000 0.00000 + C 3.97090 3.62615 -0.12078 -0.08280 -0.02599 0.00029 -762.44448 -324.05525 -817.96733 0.01267 0.00000 0.00000 0.00000 + C 5.33706 3.47741 0.11606 0.03431 0.04464 -0.07212 -550.60316 825.27697 81.44473 -0.02479 0.00000 0.00000 0.00000 + C 5.30797 2.57113 10.35166 0.01776 -0.01770 -0.04580 -820.67240 267.33354 508.80171 0.00626 0.00000 0.00000 0.00000 + C -0.31363 2.48520 10.04980 -0.05548 -0.00194 0.03699 748.75751 -273.02324 242.66634 0.01471 0.00000 0.00000 0.00000 + C 5.97122 3.78730 10.17002 0.06727 -0.02388 0.02729 1586.72282 -58.13171 -222.51087 0.00718 0.00000 0.00000 0.00000 + C 7.43180 3.63841 10.30060 0.00875 0.07169 -0.04136 170.00562 1365.64475 -71.75682 -0.01871 0.00000 0.00000 0.00000 +32 +time= 238.000 (fs) Energy= -186.42126 (Hartree) Temperature= 1066.018 (Given Temp.= 861.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.39851 -0.07454 -0.06192 0.05279 0.01965 -0.05285 -103.57894 1392.66337 -114.53395 -0.00975 0.00000 0.00000 0.00000 + C 1.79389 0.00071 -0.28084 -0.02882 -0.00129 -0.01912 82.11463 -446.82714 -494.68828 0.02054 0.00000 0.00000 0.00000 + C -0.37227 1.24039 -0.23035 0.01920 -0.09437 0.00158 -767.89982 -1562.60443 267.39355 0.00630 0.00000 0.00000 0.00000 + C 1.03611 1.21472 -0.27515 0.02496 0.02329 0.00270 270.28590 1896.76828 -69.33717 -0.02091 0.00000 0.00000 0.00000 + C 1.06363 0.08958 9.99989 0.01088 -0.00828 0.06905 -348.65136 -193.43043 193.40437 -0.03181 0.00000 0.00000 0.00000 + C 3.98269 0.04875 10.36963 -0.09071 0.01496 -0.02929 321.58049 -459.43845 -1006.83143 -0.02078 0.00000 0.00000 0.00000 + C 1.79433 1.37097 10.18245 -0.02355 -0.06453 -0.00336 914.82939 531.68034 794.39224 0.00603 0.00000 0.00000 0.00000 + C 3.17062 1.29501 10.40090 0.06343 -0.00344 -0.02810 -734.49765 1420.74949 74.03955 -0.01566 0.00000 0.00000 0.00000 + C 7.47761 2.39603 -0.32225 -0.04705 0.02791 0.00562 -1074.92375 298.66119 882.19512 0.02757 0.00000 0.00000 0.00000 + C 1.76637 2.48841 -0.25628 -0.02948 -0.03239 -0.01271 -1317.01207 -617.71580 -381.44655 0.01135 0.00000 0.00000 0.00000 + C -0.40300 3.65507 -0.37247 0.04520 0.01697 0.02862 -556.91111 -1078.78653 -1520.78643 -0.01810 0.00000 0.00000 0.00000 + C 1.08606 3.72437 -0.40648 -0.04857 -0.03522 0.02289 -391.99949 249.62561 -40.06232 -0.00565 0.00000 0.00000 0.00000 + C 1.05549 2.55354 10.18410 0.03720 0.00296 -0.00554 288.82184 -1127.83405 963.29010 0.02653 0.00000 0.00000 0.00000 + C 3.94141 2.52526 10.27734 -0.07630 -0.01498 0.01991 1635.91409 481.06463 -205.97372 0.02631 0.00000 0.00000 0.00000 + C 1.78562 3.76834 10.24457 -0.02711 0.02265 -0.03212 2226.86190 -470.04808 -134.44385 0.00741 0.00000 0.00000 0.00000 + C 3.17085 3.72354 10.21848 0.06932 0.03295 0.02695 2253.80125 196.27712 11.40302 -0.00126 0.00000 0.00000 0.00000 + C 3.17943 -0.08127 -0.35418 0.06470 0.02569 0.04658 -1069.54144 -961.25391 183.79812 -0.01483 0.00000 0.00000 0.00000 + C 6.03219 -0.18085 -0.13696 -0.04873 0.02612 0.02858 -858.37486 -507.97825 -77.82556 0.01096 0.00000 0.00000 0.00000 + C 3.92525 1.16311 -0.19213 -0.09183 -0.00426 -0.00432 -921.90402 1746.03720 357.94199 0.00865 0.00000 0.00000 0.00000 + C 5.27347 1.08730 -0.22162 0.07780 -0.01714 0.01065 226.43143 -1918.87872 1078.83652 0.00715 0.00000 0.00000 0.00000 + C 5.35634 0.10391 10.14772 0.00340 0.01651 0.01836 251.99864 -927.27675 -335.49276 0.01331 0.00000 0.00000 0.00000 + C -0.34936 -0.00847 10.27597 -0.01350 0.02525 -0.04209 -657.69529 1111.43996 -154.20064 -0.00849 0.00000 0.00000 0.00000 + C 6.08427 1.35837 10.11296 -0.05377 -0.01879 0.03577 754.82152 -856.81975 -312.43575 -0.01106 0.00000 0.00000 0.00000 + C 7.45441 1.27041 10.15347 0.04525 -0.01622 -0.00698 -25.21661 -511.54926 1464.85624 0.00872 0.00000 0.00000 0.00000 + C 3.13808 2.41898 -0.10175 0.07707 -0.00476 -0.02079 -63.35574 -913.19831 -34.99779 -0.00564 0.00000 0.00000 0.00000 + C 6.04956 2.27206 -0.21597 -0.01761 0.03883 0.03228 -648.16122 1326.38299 -740.61813 -0.00653 0.00000 0.00000 0.00000 + C 3.96031 3.62202 -0.12854 -0.07660 -0.02361 0.00350 -1058.39547 -412.73626 -776.27438 0.01123 0.00000 0.00000 0.00000 + C 5.33321 3.48706 0.11392 0.02691 0.03462 -0.07334 -384.92100 964.24980 -213.45362 -0.02234 0.00000 0.00000 0.00000 + C 5.30088 2.57296 10.35464 0.04904 -0.02246 -0.04807 -708.28092 182.70277 298.77741 0.00381 0.00000 0.00000 0.00000 + C -0.30875 2.48253 10.05360 -0.06020 0.00537 0.03975 487.88175 -267.29234 379.66231 0.00628 0.00000 0.00000 0.00000 + C 5.98901 3.78578 10.16900 0.04998 -0.02588 0.02781 1779.14125 -151.50239 -101.52522 0.00784 0.00000 0.00000 0.00000 + C 7.43377 3.65428 10.29825 0.01654 0.05394 -0.04147 196.83667 1586.86811 -235.06300 -0.01719 0.00000 0.00000 0.00000 +32 +time= 239.000 (fs) Energy= -186.43423 (Hartree) Temperature= 1049.840 (Given Temp.= 860.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.39965 -0.06053 -0.06514 0.04678 -0.00296 -0.05458 114.41184 1400.24469 -321.59253 -0.01205 0.00000 0.00000 0.00000 + C 1.79350 -0.00358 -0.28630 -0.03507 0.00790 -0.01740 -38.17357 -429.05826 -546.32487 0.01944 0.00000 0.00000 0.00000 + C -0.37878 1.22176 -0.22775 0.01667 -0.06238 -0.00042 -651.04911 -1862.43414 259.94680 0.00304 0.00000 0.00000 0.00000 + C 1.03968 1.23365 -0.27570 0.01367 -0.00444 0.00202 356.95717 1893.07334 -54.93971 -0.01913 0.00000 0.00000 0.00000 + C 1.06076 0.08742 10.00450 0.02140 -0.00948 0.06843 -286.87786 -216.85649 461.54943 -0.03910 0.00000 0.00000 0.00000 + C 3.98208 0.04499 10.35890 -0.08412 0.02400 -0.02647 -60.34610 -375.57699 -1073.12707 -0.02139 0.00000 0.00000 0.00000 + C 1.80206 1.37341 10.18985 -0.03300 -0.07157 -0.00537 772.97657 244.41958 739.97794 0.01474 0.00000 0.00000 0.00000 + C 3.16621 1.30835 10.40047 0.07757 -0.01470 -0.02776 -441.22633 1333.84268 -43.02767 -0.02179 0.00000 0.00000 0.00000 + C 7.46552 2.39999 -0.31366 -0.03489 0.01019 0.00282 -1209.17362 395.73515 859.43855 0.02907 0.00000 0.00000 0.00000 + C 1.75269 2.48125 -0.26041 -0.01239 -0.01957 -0.01032 -1368.03656 -716.44194 -413.09506 0.01319 0.00000 0.00000 0.00000 + C -0.40646 3.64552 -0.38575 0.04212 0.03237 0.03433 -346.18688 -954.98535 -1327.37320 -0.01975 0.00000 0.00000 0.00000 + C 1.08039 3.72532 -0.40594 -0.04899 -0.03970 0.02007 -567.47200 94.91317 54.16243 -0.00399 0.00000 0.00000 0.00000 + C 1.05973 2.54296 10.19301 0.03708 0.01860 -0.00673 423.84274 -1057.92375 891.40924 0.02844 0.00000 0.00000 0.00000 + C 3.95386 2.52922 10.27618 -0.08803 -0.01754 0.01969 1244.50084 395.99888 -115.26171 0.03163 0.00000 0.00000 0.00000 + C 1.80565 3.76479 10.24200 -0.04030 0.02249 -0.03098 2003.22608 -354.65418 -256.97897 -0.00036 0.00000 0.00000 0.00000 + C 3.19502 3.72673 10.21968 0.05237 0.03360 0.02431 2417.20637 318.91021 119.31292 0.00457 0.00000 0.00000 0.00000 + C 3.17189 -0.08936 -0.35056 0.06673 0.03476 0.04490 -753.92897 -808.36751 361.94234 -0.01216 0.00000 0.00000 0.00000 + C 6.02208 -0.18462 -0.13655 -0.03348 0.03342 0.02897 -1010.54639 -376.66379 41.25230 0.01721 0.00000 0.00000 0.00000 + C 3.91281 1.17950 -0.18890 -0.06942 -0.02969 -0.00512 -1244.41618 1639.12467 322.09011 0.00539 0.00000 0.00000 0.00000 + C 5.27876 1.06840 -0.21096 0.05696 0.01076 0.00829 528.19748 -1889.30172 1066.20813 0.00187 0.00000 0.00000 0.00000 + C 5.35887 0.09578 10.14528 0.00611 0.01984 0.01749 252.75331 -813.09843 -244.35397 0.01342 0.00000 0.00000 0.00000 + C -0.35615 0.00309 10.27281 -0.00159 0.01596 -0.03898 -678.25340 1156.01910 -315.89085 -0.00305 0.00000 0.00000 0.00000 + C 6.08927 1.34949 10.11144 -0.06209 -0.01359 0.03779 499.43493 -888.48395 -152.32368 -0.01508 0.00000 0.00000 0.00000 + C 7.45599 1.26490 10.16708 0.04411 -0.00390 -0.01065 158.39656 -550.58600 1361.37682 0.01493 0.00000 0.00000 0.00000 + C 3.14059 2.41012 -0.10292 0.05995 0.00476 -0.02232 250.38188 -885.42887 -117.00221 -0.00372 0.00000 0.00000 0.00000 + C 6.04270 2.28621 -0.22169 -0.01949 0.02056 0.03494 -685.76282 1414.59740 -572.55780 -0.00733 0.00000 0.00000 0.00000 + C 3.94719 3.61715 -0.13576 -0.06470 -0.01993 0.00684 -1312.52749 -486.63607 -722.33932 0.00877 0.00000 0.00000 0.00000 + C 5.33064 3.49760 0.10894 0.01548 0.02397 -0.07323 -256.71499 1054.11990 -497.99329 -0.01984 0.00000 0.00000 0.00000 + C 5.29614 2.57379 10.35554 0.07540 -0.02636 -0.04897 -474.31385 82.84083 89.73642 0.00127 0.00000 0.00000 0.00000 + C -0.30655 2.48021 10.05880 -0.05931 0.01207 0.04165 220.30841 -231.92913 520.20918 -0.00220 0.00000 0.00000 0.00000 + C 6.00791 3.78330 10.16916 0.03065 -0.02515 0.02756 1889.05999 -247.98177 15.67411 0.00878 0.00000 0.00000 0.00000 + C 7.43630 3.67151 10.29435 0.02366 0.03574 -0.04061 253.35195 1722.56873 -390.10481 -0.01480 0.00000 0.00000 0.00000 +32 +time= 240.000 (fs) Energy= -186.44331 (Hartree) Temperature= 1010.780 (Given Temp.= 859.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.40262 -0.04739 -0.07038 0.03736 -0.02553 -0.05467 296.68359 1314.14483 -524.25816 -0.01315 0.00000 0.00000 0.00000 + C 1.79173 -0.00733 -0.29218 -0.03775 0.01454 -0.01550 -177.28389 -374.53689 -587.43823 0.01694 0.00000 0.00000 0.00000 + C -0.38428 1.20161 -0.22531 0.01485 -0.02759 -0.00253 -549.43124 -2014.83713 244.45984 0.00064 0.00000 0.00000 0.00000 + C 1.04361 1.25140 -0.27614 0.00088 -0.03342 0.00115 393.08911 1774.92249 -43.90493 -0.01575 0.00000 0.00000 0.00000 + C 1.05891 0.08498 10.01163 0.02990 -0.01000 0.06649 -185.52025 -243.52080 712.48859 -0.04409 0.00000 0.00000 0.00000 + C 3.97813 0.04240 10.34768 -0.07112 0.03271 -0.02356 -395.72230 -259.10010 -1122.82734 -0.02102 0.00000 0.00000 0.00000 + C 1.80805 1.37284 10.19664 -0.03916 -0.07538 -0.00643 599.20362 -56.62130 679.13052 0.02202 0.00000 0.00000 0.00000 + C 3.16515 1.32039 10.39894 0.08487 -0.02478 -0.02759 -105.61950 1203.99930 -152.51301 -0.02630 0.00000 0.00000 0.00000 + C 7.45267 2.40415 -0.30541 -0.02184 -0.00600 0.00034 -1285.54234 415.79665 825.24779 0.02831 0.00000 0.00000 0.00000 + C 1.73923 2.47367 -0.26474 0.00596 -0.00441 -0.00777 -1345.39538 -757.28030 -432.75621 0.01434 0.00000 0.00000 0.00000 + C -0.40804 3.63778 -0.39694 0.03761 0.04311 0.03888 -158.27771 -774.10453 -1118.87994 -0.02059 0.00000 0.00000 0.00000 + C 1.07304 3.72462 -0.40462 -0.04689 -0.04171 0.01725 -734.56608 -69.92510 132.03374 -0.00264 0.00000 0.00000 0.00000 + C 1.06524 2.53369 10.20118 0.03323 0.03111 -0.00819 550.65149 -927.02165 817.06831 0.02919 0.00000 0.00000 0.00000 + C 3.96210 2.53227 10.27588 -0.09114 -0.01885 0.01918 824.27132 304.42527 -29.93741 0.03526 0.00000 0.00000 0.00000 + C 1.82300 3.76234 10.23832 -0.04862 0.02141 -0.02886 1734.90974 -245.35667 -368.08880 -0.00745 0.00000 0.00000 0.00000 + C 3.22002 3.73110 10.22179 0.03050 0.03233 0.02126 2499.94107 437.26672 210.82171 0.00976 0.00000 0.00000 0.00000 + C 3.16744 -0.09561 -0.34532 0.06218 0.04124 0.04248 -445.37293 -625.63427 523.44865 -0.00950 0.00000 0.00000 0.00000 + C 6.01116 -0.18684 -0.13499 -0.01532 0.03953 0.02828 -1091.75738 -222.21258 155.64931 0.02246 0.00000 0.00000 0.00000 + C 3.89823 1.19383 -0.18606 -0.04171 -0.05457 -0.00544 -1457.88449 1432.77548 284.40052 0.00299 0.00000 0.00000 0.00000 + C 5.28605 1.05094 -0.20053 0.03240 0.03806 0.00598 729.49998 -1745.90771 1043.07796 -0.00343 0.00000 0.00000 0.00000 + C 5.36151 0.08888 10.14367 0.00667 0.02090 0.01697 263.97614 -690.15986 -161.04864 0.01231 0.00000 0.00000 0.00000 + C -0.36263 0.01468 10.26825 0.01117 0.00646 -0.03562 -648.69261 1159.01608 -456.07684 0.00209 0.00000 0.00000 0.00000 + C 6.09150 1.34053 10.11152 -0.06489 -0.00918 0.03889 223.10433 -896.11433 7.83792 -0.01813 0.00000 0.00000 0.00000 + C 7.45927 1.25953 10.17955 0.03814 0.00936 -0.01390 327.58071 -537.14024 1246.35947 0.01995 0.00000 0.00000 0.00000 + C 3.14537 2.40193 -0.10492 0.03861 0.01482 -0.02358 478.42942 -819.35051 -200.65656 -0.00149 0.00000 0.00000 0.00000 + C 6.03542 2.30043 -0.22571 -0.01924 0.00392 0.03657 -727.87346 1422.41203 -401.61281 -0.00733 0.00000 0.00000 0.00000 + C 3.93215 3.61174 -0.14233 -0.04863 -0.01490 0.01006 -1503.39192 -541.07015 -656.57168 0.00566 0.00000 0.00000 0.00000 + C 5.32883 3.50854 0.10128 0.00142 0.01289 -0.07171 -180.80350 1094.76630 -766.37461 -0.01745 0.00000 0.00000 0.00000 + C 5.29468 2.57351 10.35442 0.09363 -0.02968 -0.04879 -145.68646 -27.65482 -112.14633 -0.00153 0.00000 0.00000 0.00000 + C -0.30685 2.47850 10.06540 -0.05345 0.01792 0.04267 -30.07729 -171.06626 660.24907 -0.01030 0.00000 0.00000 0.00000 + C 6.02703 3.77994 10.17042 0.01046 -0.02214 0.02658 1912.37448 -336.06605 125.73669 0.01010 0.00000 0.00000 0.00000 + C 7.43966 3.68926 10.28902 0.02978 0.01785 -0.03889 335.18376 1775.15612 -532.91858 -0.01186 0.00000 0.00000 0.00000 +32 +time= 241.000 (fs) Energy= -186.44839 (Hartree) Temperature= 947.779 (Given Temp.= 858.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.40693 -0.03599 -0.07754 0.02558 -0.04730 -0.05316 430.90621 1140.20214 -715.75899 -0.01297 0.00000 0.00000 0.00000 + C 1.78854 -0.01029 -0.29836 -0.03716 0.01843 -0.01341 -319.51604 -295.76101 -617.94303 0.01321 0.00000 0.00000 0.00000 + C -0.38888 1.18145 -0.22310 0.01469 0.00719 -0.00459 -459.89028 -2016.59087 221.03769 -0.00057 0.00000 0.00000 0.00000 + C 1.04736 1.26684 -0.27651 -0.01236 -0.06180 0.00018 375.32900 1544.25340 -36.89224 -0.01143 0.00000 0.00000 0.00000 + C 1.05835 0.08228 10.02104 0.03612 -0.00990 0.06336 -55.15611 -270.53013 941.30311 -0.04677 0.00000 0.00000 0.00000 + C 3.97152 0.04126 10.33611 -0.05309 0.04135 -0.02052 -660.32180 -113.48184 -1156.73743 -0.01975 0.00000 0.00000 0.00000 + C 1.81214 1.36928 10.20281 -0.04139 -0.07569 -0.00657 409.23580 -356.75313 616.46024 0.02747 0.00000 0.00000 0.00000 + C 3.16757 1.33078 10.39639 0.08488 -0.03366 -0.02762 241.49647 1039.05016 -255.22083 -0.02916 0.00000 0.00000 0.00000 + C 7.43963 2.40784 -0.29759 -0.00916 -0.01851 -0.00191 -1303.70004 369.13386 781.86565 0.02559 0.00000 0.00000 0.00000 + C 1.72675 2.46633 -0.26915 0.02380 0.01180 -0.00534 -1248.46827 -733.95469 -440.56940 0.01493 0.00000 0.00000 0.00000 + C -0.40803 3.63219 -0.40595 0.03145 0.04878 0.04227 1.61605 -558.72338 -901.84193 -0.02093 0.00000 0.00000 0.00000 + C 1.06421 3.72228 -0.40267 -0.04225 -0.04102 0.01452 -883.33295 -233.90862 194.28004 -0.00153 0.00000 0.00000 0.00000 + C 1.07178 2.52618 10.20858 0.02683 0.03997 -0.00978 654.48033 -751.64696 739.82265 0.02879 0.00000 0.00000 0.00000 + C 3.96623 2.53439 10.27637 -0.08455 -0.01891 0.01850 412.99424 212.10531 48.83969 0.03688 0.00000 0.00000 0.00000 + C 1.83745 3.76088 10.23368 -0.05264 0.01962 -0.02590 1445.28696 -145.94350 -464.23688 -0.01361 0.00000 0.00000 0.00000 + C 3.24489 3.73654 10.22463 0.00530 0.02876 0.01802 2487.11987 543.58613 284.90791 0.01451 0.00000 0.00000 0.00000 + C 3.16573 -0.09987 -0.33866 0.05217 0.04545 0.03942 -171.09155 -425.84524 665.92972 -0.00730 0.00000 0.00000 0.00000 + C 6.00022 -0.18735 -0.13238 0.00380 0.04378 0.02655 -1094.17975 -51.17886 260.95377 0.02656 0.00000 0.00000 0.00000 + C 3.88276 1.20519 -0.18359 -0.01290 -0.07777 -0.00526 -1546.60677 1135.59705 247.09635 0.00147 0.00000 0.00000 0.00000 + C 5.29425 1.03596 -0.19042 0.00768 0.06351 0.00375 820.28195 -1498.18408 1010.58559 -0.00815 0.00000 0.00000 0.00000 + C 5.36428 0.08319 10.14282 0.00526 0.02011 0.01674 276.53179 -568.68773 -84.06332 0.01022 0.00000 0.00000 0.00000 + C -0.36832 0.02590 10.26250 0.02423 -0.00283 -0.03215 -568.59125 1122.16173 -574.61418 0.00685 0.00000 0.00000 0.00000 + C 6.09100 1.33168 10.11315 -0.06235 -0.00526 0.03919 -50.00690 -884.45806 163.83607 -0.01977 0.00000 0.00000 0.00000 + C 7.46390 1.25483 10.19077 0.02805 0.02276 -0.01666 463.24249 -470.35746 1122.89515 0.02345 0.00000 0.00000 0.00000 + C 3.15145 2.39477 -0.10777 0.01524 0.02472 -0.02445 607.81677 -715.30205 -284.61717 0.00089 0.00000 0.00000 0.00000 + C 6.02777 2.31404 -0.22804 -0.01717 -0.01062 0.03721 -765.80610 1361.05238 -232.72175 -0.00686 0.00000 0.00000 0.00000 + C 3.91598 3.60603 -0.14813 -0.03009 -0.00860 0.01287 -1617.48440 -571.65801 -580.49225 0.00239 0.00000 0.00000 0.00000 + C 5.32718 3.51942 0.09115 -0.01350 0.00192 -0.06889 -165.26329 1087.26755 -1013.25847 -0.01529 0.00000 0.00000 0.00000 + C 5.29707 2.57205 10.35140 0.10170 -0.03248 -0.04778 238.86717 -145.55721 -302.33950 -0.00466 0.00000 0.00000 0.00000 + C -0.30929 2.47760 10.07336 -0.04380 0.02283 0.04278 -243.43487 -89.69699 796.11120 -0.01756 0.00000 0.00000 0.00000 + C 6.04554 3.77587 10.17267 -0.00902 -0.01752 0.02489 1850.81225 -406.90427 225.82554 0.01170 0.00000 0.00000 0.00000 + C 7.44402 3.70676 10.28241 0.03450 0.00091 -0.03647 436.83303 1750.71438 -660.44298 -0.00858 0.00000 0.00000 0.00000 +32 +time= 242.000 (fs) Energy= -186.45069 (Hartree) Temperature= 868.064 (Given Temp.= 857.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.41203 -0.02712 -0.08644 0.01263 -0.06717 -0.05039 510.14609 887.38769 -890.20777 -0.01170 0.00000 0.00000 0.00000 + C 1.78402 -0.01234 -0.30473 -0.03399 0.01978 -0.01109 -451.39252 -205.42981 -637.90527 0.00855 0.00000 0.00000 0.00000 + C -0.39263 1.16268 -0.22119 0.01615 0.03963 -0.00643 -375.57051 -1876.95964 190.47830 -0.00065 0.00000 0.00000 0.00000 + C 1.05042 1.27895 -0.27685 -0.02459 -0.08712 -0.00086 305.02349 1210.95913 -34.13135 -0.00680 0.00000 0.00000 0.00000 + C 1.05929 0.07932 10.03248 0.03995 -0.00926 0.05916 93.13605 -295.47811 1144.41736 -0.04727 0.00000 0.00000 0.00000 + C 3.96315 0.04185 10.32435 -0.03186 0.04972 -0.01739 -837.54246 59.01770 -1175.72280 -0.01766 0.00000 0.00000 0.00000 + C 1.81434 1.36286 10.20837 -0.03966 -0.07232 -0.00578 220.36722 -641.50122 556.22591 0.03081 0.00000 0.00000 0.00000 + C 3.17326 1.33925 10.39287 0.07788 -0.04139 -0.02780 569.54889 846.64637 -352.23613 -0.03043 0.00000 0.00000 0.00000 + C 7.42694 2.41058 -0.29027 0.00253 -0.02654 -0.00392 -1268.92411 274.43325 731.27608 0.02128 0.00000 0.00000 0.00000 + C 1.71590 2.45987 -0.27352 0.03938 0.02695 -0.00313 -1084.20890 -646.21372 -437.84759 0.01488 0.00000 0.00000 0.00000 + C -0.40675 3.62887 -0.41278 0.02348 0.04953 0.04454 128.00196 -331.90133 -682.33779 -0.02083 0.00000 0.00000 0.00000 + C 1.05416 3.71842 -0.40025 -0.03515 -0.03774 0.01198 -1004.72335 -386.02346 242.01656 -0.00050 0.00000 0.00000 0.00000 + C 1.07905 2.52068 10.21518 0.01913 0.04488 -0.01133 726.45660 -549.65476 659.91379 0.02726 0.00000 0.00000 0.00000 + C 3.96673 2.53563 10.27758 -0.06904 -0.01754 0.01768 50.35520 124.40335 120.57891 0.03640 0.00000 0.00000 0.00000 + C 1.84900 3.76029 10.22825 -0.05321 0.01721 -0.02223 1154.27570 -59.05355 -542.88314 -0.01869 0.00000 0.00000 0.00000 + C 3.26861 3.74283 10.22805 -0.02116 0.02282 0.01464 2371.90991 629.37909 341.74500 0.01887 0.00000 0.00000 0.00000 + C 3.16621 -0.10207 -0.33078 0.03825 0.04747 0.03582 48.10172 -219.70873 787.91574 -0.00566 0.00000 0.00000 0.00000 + C 5.99003 -0.18608 -0.12885 0.02204 0.04562 0.02406 -1018.79476 127.67598 353.41473 0.02941 0.00000 0.00000 0.00000 + C 3.86763 1.21279 -0.18147 0.01381 -0.09724 -0.00457 -1513.52973 760.52139 212.40575 0.00060 0.00000 0.00000 0.00000 + C 5.30231 1.02436 -0.18072 -0.01480 0.08560 0.00168 806.14015 -1160.53594 970.20626 -0.01188 0.00000 0.00000 0.00000 + C 5.36710 0.07862 10.14270 0.00216 0.01785 0.01669 282.52895 -456.60164 -12.10901 0.00745 0.00000 0.00000 0.00000 + C -0.37272 0.03639 10.25578 0.03692 -0.01134 -0.02870 -439.93334 1049.16489 -672.30437 0.01111 0.00000 0.00000 0.00000 + C 6.08802 1.32311 10.11628 -0.05507 -0.00154 0.03873 -297.96384 -857.05473 312.45617 -0.01972 0.00000 0.00000 0.00000 + C 7.46940 1.25130 10.20072 0.01537 0.03521 -0.01886 550.60484 -353.02796 994.28131 0.02531 0.00000 0.00000 0.00000 + C 3.15781 2.38901 -0.11144 -0.00777 0.03321 -0.02490 635.76086 -576.64538 -367.26364 0.00331 0.00000 0.00000 0.00000 + C 6.01984 2.32648 -0.22874 -0.01374 -0.02269 0.03697 -792.77077 1243.63811 -70.28453 -0.00611 0.00000 0.00000 0.00000 + C 3.89948 3.60028 -0.15310 -0.01092 -0.00127 0.01504 -1649.66375 -574.84214 -496.83578 -0.00052 0.00000 0.00000 0.00000 + C 5.32507 3.52977 0.07880 -0.02761 -0.00809 -0.06497 -210.45090 1035.29547 -1234.59958 -0.01339 0.00000 0.00000 0.00000 + C 5.30342 2.56937 10.34662 0.09936 -0.03459 -0.04602 634.71615 -268.18414 -477.84231 -0.00802 0.00000 0.00000 0.00000 + C -0.31335 2.47767 10.08261 -0.03164 0.02686 0.04195 -406.15737 7.03263 924.45233 -0.02359 0.00000 0.00000 0.00000 + C 6.06267 3.77132 10.17581 -0.02630 -0.01198 0.02271 1712.94176 -455.00731 313.53096 0.01322 0.00000 0.00000 0.00000 + C 7.44954 3.72335 10.27471 0.03718 -0.01448 -0.03355 551.61076 1658.26851 -770.80407 -0.00505 0.00000 0.00000 0.00000 +32 +time= 243.000 (fs) Energy= -186.45248 (Hartree) Temperature= 786.009 (Given Temp.= 856.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.41736 -0.02143 -0.09688 -0.00012 -0.08342 -0.04667 532.95721 568.54180 -1043.90828 -0.00968 0.00000 0.00000 0.00000 + C 1.77839 -0.01349 -0.31121 -0.02917 0.01895 -0.00854 -563.24462 -114.60630 -647.45266 0.00340 0.00000 0.00000 0.00000 + C -0.39553 1.14653 -0.21965 0.01841 0.06750 -0.00788 -289.97683 -1614.53068 154.18226 0.00002 0.00000 0.00000 0.00000 + C 1.05231 1.28689 -0.27721 -0.03427 -0.10648 -0.00193 189.43386 794.13332 -35.69374 -0.00245 0.00000 0.00000 0.00000 + C 1.06177 0.07616 10.04568 0.04128 -0.00818 0.05401 248.68469 -316.48896 1319.50216 -0.04581 0.00000 0.00000 0.00000 + C 3.95395 0.04441 10.31254 -0.00939 0.05693 -0.01421 -919.63732 255.69735 -1181.03733 -0.01478 0.00000 0.00000 0.00000 + C 1.81483 1.35389 10.21339 -0.03456 -0.06516 -0.00428 48.83021 -897.06399 502.47944 0.03204 0.00000 0.00000 0.00000 + C 3.18178 1.34559 10.38842 0.06492 -0.04791 -0.02801 851.45675 633.69495 -444.65258 -0.03026 0.00000 0.00000 0.00000 + C 7.41505 2.41211 -0.28352 0.01287 -0.03036 -0.00568 -1189.02671 152.65245 675.38562 0.01593 0.00000 0.00000 0.00000 + C 1.70724 2.45485 -0.27779 0.05114 0.03858 -0.00127 -866.26879 -502.36751 -426.37863 0.01402 0.00000 0.00000 0.00000 + C -0.40459 3.62773 -0.41743 0.01383 0.04607 0.04583 215.42736 -114.52195 -465.72518 -0.02013 0.00000 0.00000 0.00000 + C 1.04325 3.71326 -0.39748 -0.02569 -0.03232 0.00965 -1090.83617 -516.60159 276.94806 0.00072 0.00000 0.00000 0.00000 + C 1.08668 2.51729 10.22096 0.01128 0.04579 -0.01268 763.50174 -339.01734 578.15995 0.02464 0.00000 0.00000 0.00000 + C 3.96443 2.53610 10.27943 -0.04709 -0.01466 0.01659 -229.99120 47.01762 185.07667 0.03408 0.00000 0.00000 0.00000 + C 1.85777 3.76042 10.22222 -0.05112 0.01426 -0.01801 876.96588 13.38182 -602.44457 -0.02257 0.00000 0.00000 0.00000 + C 3.29018 3.74970 10.23187 -0.04667 0.01488 0.01137 2156.59602 686.57809 381.88449 0.02266 0.00000 0.00000 0.00000 + C 3.16820 -0.10224 -0.32190 0.02222 0.04722 0.03177 199.28587 -16.77368 888.71085 -0.00440 0.00000 0.00000 0.00000 + C 5.98129 -0.18304 -0.12454 0.03770 0.04492 0.02104 -874.18477 304.10478 430.79912 0.03085 0.00000 0.00000 0.00000 + C 3.85388 1.21607 -0.17964 0.03612 -0.11057 -0.00344 -1374.85933 327.74186 182.41034 0.00003 0.00000 0.00000 0.00000 + C 5.30934 1.01683 -0.17148 -0.03357 0.10288 -0.00006 702.41065 -752.61522 923.72086 -0.01442 0.00000 0.00000 0.00000 + C 5.36986 0.07503 10.14326 -0.00209 0.01446 0.01666 275.74239 -359.74282 55.70629 0.00428 0.00000 0.00000 0.00000 + C -0.37539 0.04585 10.24827 0.04831 -0.01826 -0.02530 -267.29653 945.96213 -750.75854 0.01464 0.00000 0.00000 0.00000 + C 6.08299 1.31495 10.12079 -0.04403 0.00206 0.03756 -503.01640 -816.19624 451.08166 -0.01793 0.00000 0.00000 0.00000 + C 7.47523 1.24938 10.20936 0.00191 0.04543 -0.02040 582.20282 -192.05244 863.88571 0.02556 0.00000 0.00000 0.00000 + C 3.16351 2.38489 -0.11592 -0.02822 0.03857 -0.02504 569.65315 -411.45103 -447.18763 0.00552 0.00000 0.00000 0.00000 + C 6.01179 2.33732 -0.22792 -0.00958 -0.03207 0.03596 -804.43290 1084.11319 82.25927 -0.00513 0.00000 0.00000 0.00000 + C 3.88345 3.59479 -0.15719 0.00739 0.00672 0.01645 -1602.94973 -548.38951 -409.02743 -0.00256 0.00000 0.00000 0.00000 + C 5.32198 3.53923 0.06452 -0.03934 -0.01617 -0.06030 -309.86027 945.91058 -1428.01953 -0.01172 0.00000 0.00000 0.00000 + C 5.31341 2.56545 10.34025 0.08816 -0.03558 -0.04350 999.42750 -392.53595 -636.63458 -0.01131 0.00000 0.00000 0.00000 + C -0.31846 2.47882 10.09303 -0.01825 0.02999 0.04022 -511.02345 114.64505 1042.41759 -0.02809 0.00000 0.00000 0.00000 + C 6.07780 3.76654 10.17969 -0.03993 -0.00613 0.02013 1513.15943 -478.18773 387.66330 0.01417 0.00000 0.00000 0.00000 + C 7.45625 3.73844 10.26607 0.03730 -0.02781 -0.03029 670.86948 1508.96798 -863.35293 -0.00132 0.00000 0.00000 0.00000 +32 +time= 244.000 (fs) Energy= -186.45653 (Hartree) Temperature= 719.303 (Given Temp.= 855.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.42240 -0.01941 -0.10863 -0.01138 -0.09401 -0.04241 503.60525 202.14886 -1174.98082 -0.00728 0.00000 0.00000 0.00000 + C 1.77189 -0.01381 -0.31768 -0.02363 0.01639 -0.00577 -649.99259 -32.16925 -646.64386 -0.00175 0.00000 0.00000 0.00000 + C -0.39753 1.13398 -0.21851 0.02005 0.08854 -0.00880 -200.17247 -1255.46074 114.14911 0.00092 0.00000 0.00000 0.00000 + C 1.05272 1.29012 -0.27762 -0.03999 -0.11739 -0.00294 41.36418 322.74397 -41.47640 0.00117 0.00000 0.00000 0.00000 + C 1.06579 0.07283 10.06033 0.04018 -0.00681 0.04806 401.28248 -332.25931 1465.22507 -0.04250 0.00000 0.00000 0.00000 + C 3.94488 0.04912 10.30080 0.01231 0.06159 -0.01110 -907.51140 470.81699 -1174.13287 -0.01123 0.00000 0.00000 0.00000 + C 1.81390 1.34279 10.21797 -0.02695 -0.05445 -0.00234 -92.81405 -1110.54469 458.02378 0.03133 0.00000 0.00000 0.00000 + C 3.19244 1.34965 10.38309 0.04775 -0.05289 -0.02803 1066.45554 406.58600 -533.15664 -0.02879 0.00000 0.00000 0.00000 + C 7.40432 2.41233 -0.27736 0.02160 -0.03090 -0.00710 -1072.73875 22.23824 615.94297 0.01010 0.00000 0.00000 0.00000 + C 1.70111 2.45165 -0.28187 0.05792 0.04435 0.00028 -613.56806 -319.95112 -408.31569 0.01229 0.00000 0.00000 0.00000 + C -0.40200 3.62850 -0.42000 0.00289 0.03923 0.04612 259.39237 76.97465 -256.07257 -0.01856 0.00000 0.00000 0.00000 + C 1.03190 3.70707 -0.39448 -0.01425 -0.02536 0.00753 -1134.96239 -618.60378 300.79255 0.00234 0.00000 0.00000 0.00000 + C 1.09436 2.51593 10.22592 0.00406 0.04300 -0.01374 767.48600 -136.45403 495.84864 0.02100 0.00000 0.00000 0.00000 + C 3.96036 2.53596 10.28185 -0.02213 -0.01033 0.01507 -406.88174 -14.51197 241.80049 0.03038 0.00000 0.00000 0.00000 + C 1.86400 3.76112 10.21580 -0.04705 0.01080 -0.01338 623.81531 69.98420 -642.18616 -0.02523 0.00000 0.00000 0.00000 + C 3.30870 3.75679 10.23594 -0.06909 0.00600 0.00825 1851.92653 709.18855 406.92063 0.02542 0.00000 0.00000 0.00000 + C 3.17098 -0.10050 -0.31221 0.00586 0.04456 0.02738 277.90221 174.07319 968.34076 -0.00321 0.00000 0.00000 0.00000 + C 5.97454 -0.17835 -0.11962 0.04939 0.04188 0.01768 -675.11300 468.28646 492.09720 0.03068 0.00000 0.00000 0.00000 + C 3.84233 1.21472 -0.17805 0.05269 -0.11548 -0.00191 -1154.96670 -134.81898 158.70340 -0.00058 0.00000 0.00000 0.00000 + C 5.31463 1.01385 -0.16275 -0.04780 0.11403 -0.00140 529.29915 -297.99605 873.43008 -0.01577 0.00000 0.00000 0.00000 + C 5.37238 0.07220 10.14446 -0.00690 0.01029 0.01662 252.40087 -282.08869 119.74806 0.00106 0.00000 0.00000 0.00000 + C -0.37598 0.05406 10.24015 0.05740 -0.02291 -0.02197 -58.43619 821.21115 -811.79273 0.01711 0.00000 0.00000 0.00000 + C 6.07646 1.30731 10.12657 -0.03026 0.00538 0.03562 -652.79209 -763.66803 577.72325 -0.01452 0.00000 0.00000 0.00000 + C 7.48081 1.24939 10.21671 -0.01062 0.05219 -0.02123 558.34191 1.07031 734.99966 0.02429 0.00000 0.00000 0.00000 + C 3.16776 2.38255 -0.12115 -0.04434 0.03936 -0.02494 425.27221 -233.99679 -523.63541 0.00715 0.00000 0.00000 0.00000 + C 6.00380 2.34628 -0.22569 -0.00527 -0.03868 0.03436 -799.31970 896.29126 222.46523 -0.00388 0.00000 0.00000 0.00000 + C 3.86859 3.58988 -0.16040 0.02361 0.01492 0.01701 -1486.24963 -491.62716 -320.64651 -0.00340 0.00000 0.00000 0.00000 + C 5.31746 3.54752 0.04859 -0.04755 -0.02148 -0.05521 -451.27125 829.53735 -1593.11004 -0.01021 0.00000 0.00000 0.00000 + C 5.32641 2.56030 10.33248 0.07067 -0.03499 -0.04011 1299.86387 -514.39058 -777.05408 -0.01405 0.00000 0.00000 0.00000 + C -0.32402 2.48111 10.10451 -0.00476 0.03219 0.03761 -556.70245 229.05269 1147.69469 -0.03082 0.00000 0.00000 0.00000 + C 6.09050 3.76177 10.18416 -0.04899 -0.00046 0.01725 1270.52927 -476.92142 447.64886 0.01410 0.00000 0.00000 0.00000 + C 7.46409 3.75159 10.25669 0.03451 -0.03858 -0.02674 784.55530 1315.25875 -938.35064 0.00245 0.00000 0.00000 0.00000 +32 +time= 245.000 (fs) Energy= -186.46497 (Hartree) Temperature= 683.028 (Given Temp.= 854.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.42671 -0.02128 -0.12146 -0.01996 -0.09698 -0.03784 431.11797 -186.93791 -1283.37380 -0.00479 0.00000 0.00000 0.00000 + C 1.76478 -0.01345 -0.32403 -0.01808 0.01252 -0.00279 -710.65500 35.51022 -635.55347 -0.00645 0.00000 0.00000 0.00000 + C -0.39862 1.12565 -0.21778 0.01962 0.10092 -0.00914 -108.85454 -832.55887 72.69596 0.00158 0.00000 0.00000 0.00000 + C 1.05151 1.28845 -0.27814 -0.04114 -0.11838 -0.00394 -121.78769 -166.84741 -51.09832 0.00386 0.00000 0.00000 0.00000 + C 1.07120 0.06941 10.07614 0.03673 -0.00540 0.04147 541.77363 -342.07686 1581.05168 -0.03746 0.00000 0.00000 0.00000 + C 3.93678 0.05606 10.28923 0.03149 0.06201 -0.00818 -809.84809 693.78194 -1156.57367 -0.00724 0.00000 0.00000 0.00000 + C 1.81194 1.33008 10.22222 -0.01785 -0.04063 -0.00023 -196.33979 -1270.87807 424.37008 0.02894 0.00000 0.00000 0.00000 + C 3.20446 1.35137 10.37692 0.02844 -0.05569 -0.02770 1202.16842 172.15470 -617.68274 -0.02616 0.00000 0.00000 0.00000 + C 7.39503 2.41130 -0.27181 0.02857 -0.02908 -0.00810 -928.94609 -103.30973 554.76125 0.00429 0.00000 0.00000 0.00000 + C 1.69763 2.45040 -0.28573 0.05927 0.04308 0.00162 -347.90461 -124.49585 -385.50209 0.00972 0.00000 0.00000 0.00000 + C -0.39942 3.63080 -0.42056 -0.00859 0.02995 0.04547 257.28256 230.80366 -56.82041 -0.01589 0.00000 0.00000 0.00000 + C 1.02058 3.70019 -0.39132 -0.00148 -0.01756 0.00562 -1132.18127 -687.88818 315.21010 0.00439 0.00000 0.00000 0.00000 + C 1.10179 2.51636 10.23006 -0.00214 0.03707 -0.01441 743.19102 43.84444 414.30414 0.01648 0.00000 0.00000 0.00000 + C 3.95562 2.53540 10.28474 0.00232 -0.00488 0.01309 -474.40105 -55.30477 289.66848 0.02576 0.00000 0.00000 0.00000 + C 1.86802 3.76222 10.20918 -0.04152 0.00684 -0.00852 401.37953 109.74746 -661.95917 -0.02657 0.00000 0.00000 0.00000 + C 3.32345 3.76375 10.24013 -0.08666 -0.00244 0.00543 1475.70221 695.77684 418.60818 0.02659 0.00000 0.00000 0.00000 + C 3.17385 -0.09705 -0.30194 -0.00951 0.03925 0.02274 286.75683 344.20491 1027.28512 -0.00179 0.00000 0.00000 0.00000 + C 5.97014 -0.17223 -0.11425 0.05616 0.03708 0.01412 -440.54050 612.03071 537.23326 0.02873 0.00000 0.00000 0.00000 + C 3.83351 1.20880 -0.17663 0.06312 -0.11065 -0.00011 -881.69322 -592.47017 142.63282 -0.00141 0.00000 0.00000 0.00000 + C 5.31772 1.01562 -0.15453 -0.05714 0.11815 -0.00231 308.87766 176.78339 821.53524 -0.01610 0.00000 0.00000 0.00000 + C 5.37450 0.06995 10.14626 -0.01172 0.00581 0.01644 211.27572 -225.70716 180.33610 -0.00194 0.00000 0.00000 0.00000 + C -0.37422 0.06092 10.23158 0.06330 -0.02474 -0.01865 175.69515 685.47419 -857.18995 0.01823 0.00000 0.00000 0.00000 + C 6.06906 1.30030 10.13347 -0.01478 0.00822 0.03294 -739.98465 -701.55603 690.53258 -0.00975 0.00000 0.00000 0.00000 + C 7.48567 1.25150 10.22281 -0.02071 0.05453 -0.02141 486.03384 211.06508 610.62053 0.02162 0.00000 0.00000 0.00000 + C 3.17000 2.38192 -0.12711 -0.05508 0.03486 -0.02458 224.26220 -63.18748 -596.23622 0.00788 0.00000 0.00000 0.00000 + C 5.99602 2.35322 -0.22220 -0.00122 -0.04243 0.03225 -778.17637 693.12278 348.99798 -0.00233 0.00000 0.00000 0.00000 + C 3.85547 3.58582 -0.16275 0.03675 0.02265 0.01671 -1312.46857 -405.53797 -235.17288 -0.00293 0.00000 0.00000 0.00000 + C 5.31128 3.55452 0.03128 -0.05147 -0.02340 -0.04993 -618.73342 699.14034 -1730.87266 -0.00878 0.00000 0.00000 0.00000 + C 5.34157 2.55402 10.32351 0.04958 -0.03242 -0.03580 1515.43287 -627.95912 -897.27398 -0.01570 0.00000 0.00000 0.00000 + C -0.32949 2.48458 10.11689 0.00800 0.03332 0.03424 -546.35975 346.49659 1238.29031 -0.03167 0.00000 0.00000 0.00000 + C 6.10056 3.75724 10.18910 -0.05311 0.00472 0.01416 1006.02906 -453.49782 493.38709 0.01275 0.00000 0.00000 0.00000 + C 7.47291 3.76249 10.24673 0.02890 -0.04631 -0.02303 881.89591 1090.27615 -996.21154 0.00610 0.00000 0.00000 0.00000 +32 +time= 246.000 (fs) Energy= -186.47842 (Hartree) Temperature= 683.455 (Given Temp.= 853.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.42999 -0.02696 -0.13516 -0.02534 -0.09129 -0.03296 328.52823 -567.98305 -1369.72248 -0.00236 0.00000 0.00000 0.00000 + C 1.75731 -0.01261 -0.33017 -0.01296 0.00765 0.00025 -746.95729 84.13040 -614.03972 -0.01038 0.00000 0.00000 0.00000 + C -0.39887 1.12182 -0.21746 0.01632 0.10370 -0.00903 -24.21693 -383.20672 32.16957 0.00165 0.00000 0.00000 0.00000 + C 1.04869 1.28210 -0.27878 -0.03799 -0.10966 -0.00490 -281.26892 -635.11612 -64.30792 0.00567 0.00000 0.00000 0.00000 + C 1.07782 0.06595 10.09281 0.03120 -0.00399 0.03453 661.83643 -346.21818 1666.83778 -0.03091 0.00000 0.00000 0.00000 + C 3.93036 0.06514 10.27793 0.04688 0.05689 -0.00557 -641.33718 907.86431 -1129.97398 -0.00302 0.00000 0.00000 0.00000 + C 1.80936 1.31638 10.22623 -0.00807 -0.02451 0.00186 -258.15777 -1369.16319 401.65470 0.02522 0.00000 0.00000 0.00000 + C 3.21701 1.35076 10.36994 0.00891 -0.05555 -0.02697 1254.88655 -61.01630 -697.44262 -0.02254 0.00000 0.00000 0.00000 + C 7.38737 2.40915 -0.26688 0.03360 -0.02582 -0.00870 -766.09874 -215.13958 493.65823 -0.00114 0.00000 0.00000 0.00000 + C 1.69671 2.45096 -0.28932 0.05553 0.03515 0.00272 -91.27382 55.43381 -359.09543 0.00655 0.00000 0.00000 0.00000 + C -0.39733 3.63420 -0.41927 -0.01954 0.01891 0.04391 209.44884 339.58201 129.31940 -0.01204 0.00000 0.00000 0.00000 + C 1.00978 3.69296 -0.38811 0.01178 -0.00957 0.00396 -1079.92809 -723.23042 321.67688 0.00663 0.00000 0.00000 0.00000 + C 1.10875 2.51827 10.23341 -0.00720 0.02883 -0.01471 696.31453 190.92860 335.00097 0.01129 0.00000 0.00000 0.00000 + C 3.95121 2.53468 10.28802 0.02349 0.00104 0.01071 -440.66817 -72.09842 327.56070 0.02054 0.00000 0.00000 0.00000 + C 1.87015 3.76353 10.20256 -0.03492 0.00245 -0.00361 213.47709 131.64917 -662.20100 -0.02653 0.00000 0.00000 0.00000 + C 3.33396 3.77025 10.24432 -0.09835 -0.00926 0.00292 1050.69749 650.15474 418.97561 0.02583 0.00000 0.00000 0.00000 + C 3.17619 -0.09221 -0.29128 -0.02289 0.03122 0.01804 233.68578 484.61819 1066.08153 0.00002 0.00000 0.00000 0.00000 + C 5.96822 -0.16493 -0.10858 0.05752 0.03131 0.01035 -191.67442 729.92784 566.50409 0.02503 0.00000 0.00000 0.00000 + C 3.82769 1.19872 -0.17528 0.06774 -0.09611 0.00181 -582.09875 -1007.69752 134.91496 -0.00237 0.00000 0.00000 0.00000 + C 5.31835 1.02205 -0.14683 -0.06141 0.11471 -0.00276 62.82716 643.60686 770.02506 -0.01559 0.00000 0.00000 0.00000 + C 5.37603 0.06804 10.14863 -0.01596 0.00131 0.01613 153.18796 -190.70856 237.31609 -0.00452 0.00000 0.00000 0.00000 + C -0.37000 0.06642 10.22270 0.06536 -0.02364 -0.01533 421.62370 550.54740 -888.19111 0.01786 0.00000 0.00000 0.00000 + C 6.06145 1.29398 10.14135 0.00138 0.01018 0.02959 -761.48399 -632.35249 787.73621 -0.00401 0.00000 0.00000 0.00000 + C 7.48945 1.25570 10.22774 -0.02738 0.05216 -0.02104 377.60476 419.88520 493.01120 0.01774 0.00000 0.00000 0.00000 + C 3.16991 2.38273 -0.13376 -0.06009 0.02583 -0.02391 -9.15181 80.50430 -664.53758 0.00757 0.00000 0.00000 0.00000 + C 5.98859 2.35808 -0.21759 0.00223 -0.04329 0.02977 -743.08773 486.54023 461.01833 -0.00048 0.00000 0.00000 0.00000 + C 3.84450 3.58289 -0.16431 0.04609 0.02925 0.01565 -1096.93886 -293.42269 -155.70162 -0.00135 0.00000 0.00000 0.00000 + C 5.30333 3.56020 0.01285 -0.05077 -0.02199 -0.04456 -794.24178 568.89984 -1842.94009 -0.00740 0.00000 0.00000 0.00000 + C 5.35794 2.54676 10.31356 0.02716 -0.02759 -0.03064 1637.20644 -726.27110 -995.27345 -0.01588 0.00000 0.00000 0.00000 + C -0.33435 2.48920 10.13002 0.01938 0.03321 0.03028 -486.02644 462.88842 1312.56070 -0.03061 0.00000 0.00000 0.00000 + C 6.10797 3.75313 10.19435 -0.05262 0.00912 0.01085 740.33620 -411.17209 525.10265 0.01008 0.00000 0.00000 0.00000 + C 7.48244 3.77097 10.23635 0.02099 -0.05067 -0.01917 952.94953 847.63512 -1037.69764 0.00947 0.00000 0.00000 0.00000 +32 +time= 247.000 (fs) Energy= -186.49561 (Hartree) Temperature= 714.672 (Given Temp.= 852.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.43209 -0.03603 -0.14950 -0.02782 -0.07708 -0.02766 209.96298 -907.66811 -1434.20663 -0.00004 0.00000 0.00000 0.00000 + C 1.74969 -0.01150 -0.33599 -0.00837 0.00192 0.00325 -761.95005 110.77873 -582.33445 -0.01334 0.00000 0.00000 0.00000 + C -0.39844 1.12236 -0.21752 0.01020 0.09728 -0.00868 42.76229 53.98870 -5.77453 0.00100 0.00000 0.00000 0.00000 + C 1.04449 1.27164 -0.27959 -0.03158 -0.09295 -0.00574 -420.37889 -1045.49835 -80.79483 0.00687 0.00000 0.00000 0.00000 + C 1.08537 0.06250 10.11004 0.02403 -0.00269 0.02751 754.59383 -345.01284 1722.94019 -0.02317 0.00000 0.00000 0.00000 + C 3.92616 0.07605 10.26697 0.05777 0.04555 -0.00326 -420.37344 1091.90672 -1095.97274 0.00134 0.00000 0.00000 0.00000 + C 1.80658 1.30239 10.23013 0.00175 -0.00711 0.00371 -277.79861 -1399.63948 389.17127 0.02056 0.00000 0.00000 0.00000 + C 3.22929 1.34794 10.36223 -0.00914 -0.05160 -0.02574 1228.16868 -281.89749 -771.28474 -0.01815 0.00000 0.00000 0.00000 + C 7.38145 2.40606 -0.26254 0.03656 -0.02166 -0.00883 -592.44608 -308.47795 434.04048 -0.00602 0.00000 0.00000 0.00000 + C 1.69809 2.45290 -0.29262 0.04777 0.02235 0.00363 137.13435 194.37165 -330.16497 0.00316 0.00000 0.00000 0.00000 + C -0.39613 3.63819 -0.41627 -0.02872 0.00667 0.04143 120.20932 398.88095 299.94604 -0.00722 0.00000 0.00000 0.00000 + C 1.00000 3.68570 -0.38489 0.02439 -0.00200 0.00247 -978.57996 -725.73424 321.65714 0.00862 0.00000 0.00000 0.00000 + C 1.11508 2.52125 10.23600 -0.01121 0.01916 -0.01457 632.52259 297.62431 259.07082 0.00566 0.00000 0.00000 0.00000 + C 3.94797 2.53404 10.29156 0.03968 0.00667 0.00799 -323.98497 -64.31904 354.45803 0.01488 0.00000 0.00000 0.00000 + C 1.87077 3.76488 10.19612 -0.02764 -0.00221 0.00119 62.06015 134.96383 -643.66635 -0.02515 0.00000 0.00000 0.00000 + C 3.33998 3.77606 10.24842 -0.10362 -0.01362 0.00066 601.79702 580.38649 409.90355 0.02311 0.00000 0.00000 0.00000 + C 3.17748 -0.08635 -0.28042 -0.03372 0.02055 0.01342 129.75551 586.28249 1085.68044 0.00216 0.00000 0.00000 0.00000 + C 5.96872 -0.15674 -0.10278 0.05369 0.02519 0.00633 49.78050 819.72286 580.03635 0.01975 0.00000 0.00000 0.00000 + C 3.82489 1.18527 -0.17392 0.06741 -0.07348 0.00359 -279.96971 -1344.89129 135.54423 -0.00320 0.00000 0.00000 0.00000 + C 5.31647 1.03279 -0.13963 -0.06085 0.10395 -0.00285 -187.88672 1073.94995 720.56648 -0.01435 0.00000 0.00000 0.00000 + C 5.37684 0.06628 10.15154 -0.01911 -0.00271 0.01564 81.21484 -175.90864 290.57002 -0.00660 0.00000 0.00000 0.00000 + C -0.36336 0.07070 10.21364 0.06342 -0.02013 -0.01189 664.07814 427.76605 -905.62237 0.01605 0.00000 0.00000 0.00000 + C 6.05427 1.28838 10.15003 0.01725 0.01100 0.02569 -717.95156 -559.76495 867.77763 0.00216 0.00000 0.00000 0.00000 + C 7.49193 1.26179 10.23158 -0.03023 0.04547 -0.02024 248.36994 609.22506 383.66168 0.01290 0.00000 0.00000 0.00000 + C 3.16740 2.38453 -0.14104 -0.05971 0.01411 -0.02287 -250.94044 180.63656 -727.71104 0.00621 0.00000 0.00000 0.00000 + C 5.98162 2.36096 -0.21201 0.00493 -0.04115 0.02695 -697.04420 287.75816 558.09681 0.00154 0.00000 0.00000 0.00000 + C 3.83593 3.58128 -0.16516 0.05112 0.03402 0.01394 -856.40746 -160.84898 -84.78312 0.00095 0.00000 0.00000 0.00000 + C 5.29374 3.56472 -0.00645 -0.04551 -0.01771 -0.03896 -959.29502 451.86098 -1930.54283 -0.00607 0.00000 0.00000 0.00000 + C 5.37459 2.53875 10.30287 0.00521 -0.02053 -0.02480 1664.99461 -801.27672 -1069.06940 -0.01457 0.00000 0.00000 0.00000 + C -0.33818 2.49494 10.14371 0.02898 0.03161 0.02587 -383.66789 573.66925 1369.21588 -0.02777 0.00000 0.00000 0.00000 + C 6.11288 3.74959 10.19977 -0.04833 0.01256 0.00741 491.27119 -353.90034 542.73136 0.00631 0.00000 0.00000 0.00000 + C 7.49234 3.77698 10.22572 0.01155 -0.05137 -0.01518 989.99907 601.06569 -1063.14041 0.01243 0.00000 0.00000 0.00000 +32 +time= 248.000 (fs) Energy= -186.51379 (Hartree) Temperature= 760.188 (Given Temp.= 851.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.43297 -0.04778 -0.16426 -0.02832 -0.05590 -0.02176 87.49663 -1174.48363 -1475.98775 0.00222 0.00000 0.00000 0.00000 + C 1.74211 -0.01037 -0.34140 -0.00430 -0.00456 0.00607 -758.67986 113.11531 -540.85509 -0.01523 0.00000 0.00000 0.00000 + C -0.39762 1.12680 -0.21792 0.00223 0.08333 -0.00836 81.82569 443.80183 -40.42421 -0.00027 0.00000 0.00000 0.00000 + C 1.03922 1.25794 -0.28059 -0.02343 -0.07079 -0.00649 -527.35737 -1369.63928 -99.95968 0.00775 0.00000 0.00000 0.00000 + C 1.09352 0.05911 10.12754 0.01576 -0.00160 0.02058 814.81849 -339.11273 1750.24595 -0.01465 0.00000 0.00000 0.00000 + C 3.92449 0.08828 10.25642 0.06392 0.02853 -0.00117 -166.91074 1222.58427 -1055.75645 0.00573 0.00000 0.00000 0.00000 + C 1.80401 1.28879 10.23398 0.01111 0.01041 0.00521 -257.24996 -1360.29816 385.27827 0.01539 0.00000 0.00000 0.00000 + C 3.24061 1.34318 10.35385 -0.02454 -0.04333 -0.02402 1131.57842 -476.34756 -837.53719 -0.01329 0.00000 0.00000 0.00000 + C 7.37729 2.40225 -0.25876 0.03733 -0.01693 -0.00855 -416.17651 -380.85575 377.38493 -0.01028 0.00000 0.00000 0.00000 + C 1.70132 2.45565 -0.29561 0.03725 0.00713 0.00432 323.15372 275.08658 -299.40259 0.00005 0.00000 0.00000 0.00000 + C -0.39614 3.64225 -0.41174 -0.03479 -0.00635 0.03820 -1.49994 406.39689 452.58745 -0.00180 0.00000 0.00000 0.00000 + C 0.99167 3.67872 -0.38173 0.03519 0.00471 0.00116 -832.62645 -698.53049 316.05229 0.00984 0.00000 0.00000 0.00000 + C 1.12064 2.52485 10.23788 -0.01422 0.00891 -0.01400 556.53566 360.42727 187.78221 -0.00009 0.00000 0.00000 0.00000 + C 3.94649 2.53370 10.29526 0.05003 0.01122 0.00506 -148.17477 -34.30415 369.55147 0.00888 0.00000 0.00000 0.00000 + C 1.87025 3.76608 10.19005 -0.02010 -0.00696 0.00572 -52.48296 119.47236 -607.49663 -0.02257 0.00000 0.00000 0.00000 + C 3.34152 3.78103 10.25234 -0.10269 -0.01551 -0.00143 154.53372 497.23692 392.71506 0.01873 0.00000 0.00000 0.00000 + C 3.17736 -0.07994 -0.26955 -0.04178 0.00782 0.00900 -12.60296 640.66659 1087.10349 0.00440 0.00000 0.00000 0.00000 + C 5.97136 -0.14792 -0.09701 0.04533 0.01924 0.00209 263.92152 881.49211 577.47204 0.01322 0.00000 0.00000 0.00000 + C 3.82495 1.16951 -0.17249 0.06316 -0.04534 0.00507 5.56742 -1575.93355 143.51827 -0.00364 0.00000 0.00000 0.00000 + C 5.31223 1.04720 -0.13288 -0.05584 0.08677 -0.00261 -424.24256 1441.05408 674.11079 -0.01244 0.00000 0.00000 0.00000 + C 5.37684 0.06450 10.15494 -0.02069 -0.00591 0.01497 0.15060 -178.28453 339.59917 -0.00809 0.00000 0.00000 0.00000 + C -0.35449 0.07396 10.20455 0.05766 -0.01506 -0.00835 887.60040 325.74776 -909.50779 0.01299 0.00000 0.00000 0.00000 + C 6.04813 1.28350 10.15932 0.03184 0.01051 0.02142 -613.50401 -488.19586 929.29125 0.00826 0.00000 0.00000 0.00000 + C 7.49307 1.26942 10.23441 -0.02935 0.03541 -0.01911 114.34198 763.03292 283.43771 0.00742 0.00000 0.00000 0.00000 + C 3.16260 2.38682 -0.14888 -0.05446 0.00207 -0.02136 -479.61591 228.77625 -784.52322 0.00395 0.00000 0.00000 0.00000 + C 5.97518 2.36204 -0.20561 0.00687 -0.03602 0.02376 -643.31123 107.75379 639.77247 0.00359 0.00000 0.00000 0.00000 + C 3.82985 3.58112 -0.16540 0.05161 0.03631 0.01179 -608.56868 -15.81707 -24.35495 0.00348 0.00000 0.00000 0.00000 + C 5.28278 3.56831 -0.02639 -0.03612 -0.01149 -0.03290 -1096.25220 358.44402 -1993.78067 -0.00484 0.00000 0.00000 0.00000 + C 5.39064 2.53030 10.29169 -0.01510 -0.01155 -0.01865 1605.04235 -845.14979 -1117.08183 -0.01198 0.00000 0.00000 0.00000 + C -0.34067 2.50167 10.15778 0.03651 0.02839 0.02112 -248.14502 673.27931 1407.08285 -0.02348 0.00000 0.00000 0.00000 + C 6.11560 3.74673 10.20524 -0.04143 0.01487 0.00388 272.39267 -286.04005 546.31067 0.00184 0.00000 0.00000 0.00000 + C 7.50223 3.78062 10.21499 0.00157 -0.04834 -0.01109 988.44185 364.62434 -1072.62827 0.01492 0.00000 0.00000 0.00000 +32 +time= 249.000 (fs) Energy= -186.52984 (Hartree) Temperature= 798.952 (Given Temp.= 850.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.43266 -0.06122 -0.17920 -0.02809 -0.03021 -0.01539 -31.01033 -1344.05635 -1493.31954 0.00448 0.00000 0.00000 0.00000 + C 1.73471 -0.00948 -0.34631 -0.00063 -0.01157 0.00867 -739.86163 89.29962 -490.49814 -0.01602 0.00000 0.00000 0.00000 + C -0.39675 1.13439 -0.21865 -0.00610 0.06423 -0.00828 86.88193 758.93891 -72.17066 -0.00185 0.00000 0.00000 0.00000 + C 1.03325 1.24205 -0.28180 -0.01500 -0.04589 -0.00704 -596.78934 -1589.98911 -121.34117 0.00849 0.00000 0.00000 0.00000 + C 1.10191 0.05582 10.14504 0.00716 -0.00056 0.01381 839.52218 -329.38269 1749.84873 -0.00589 0.00000 0.00000 0.00000 + C 3.92548 0.10107 10.24632 0.06554 0.00724 0.00069 98.98799 1279.40537 -1010.07065 0.01004 0.00000 0.00000 0.00000 + C 1.80201 1.27625 10.23786 0.01954 0.02687 0.00628 -200.16406 -1253.37834 387.96251 0.01011 0.00000 0.00000 0.00000 + C 3.25040 1.33690 10.34491 -0.03657 -0.03084 -0.02186 978.50842 -628.48735 -894.45864 -0.00827 0.00000 0.00000 0.00000 + C 7.37483 2.39794 -0.25551 0.03588 -0.01176 -0.00786 -245.68343 -431.02382 324.94171 -0.01386 0.00000 0.00000 0.00000 + C 1.70590 2.45856 -0.29829 0.02516 -0.00820 0.00476 458.03437 290.73410 -267.63269 -0.00240 0.00000 0.00000 0.00000 + C -0.39756 3.64587 -0.40589 -0.03682 -0.01971 0.03426 -141.84960 361.38221 585.20572 0.00368 0.00000 0.00000 0.00000 + C 0.98516 3.67226 -0.37867 0.04304 0.01018 0.00004 -650.89554 -646.17170 305.72392 0.00992 0.00000 0.00000 0.00000 + C 1.12537 2.52865 10.23910 -0.01630 -0.00104 -0.01302 472.55813 379.18426 122.38236 -0.00561 0.00000 0.00000 0.00000 + C 3.94710 2.53382 10.29898 0.05449 0.01421 0.00204 60.79394 12.61757 372.38337 0.00267 0.00000 0.00000 0.00000 + C 1.86894 3.76694 10.18449 -0.01282 -0.01146 0.00982 -131.11536 85.70004 -555.36096 -0.01904 0.00000 0.00000 0.00000 + C 3.33885 3.78514 10.25602 -0.09612 -0.01541 -0.00343 -267.31576 410.91631 368.25795 0.01319 0.00000 0.00000 0.00000 + C 3.17555 -0.07352 -0.25884 -0.04692 -0.00594 0.00496 -180.64666 641.67619 1071.61137 0.00644 0.00000 0.00000 0.00000 + C 5.97570 -0.13875 -0.09142 0.03356 0.01374 -0.00236 434.24858 917.07020 558.41457 0.00586 0.00000 0.00000 0.00000 + C 3.82755 1.15268 -0.17092 0.05572 -0.01484 0.00608 260.17099 -1683.71721 157.20322 -0.00349 0.00000 0.00000 0.00000 + C 5.30593 1.06443 -0.12657 -0.04718 0.06481 -0.00209 -629.38201 1722.50693 631.48051 -0.00987 0.00000 0.00000 0.00000 + C 5.37601 0.06256 10.15877 -0.02032 -0.00799 0.01414 -83.39535 -193.61236 383.85216 -0.00897 0.00000 0.00000 0.00000 + C -0.34371 0.07645 10.19555 0.04860 -0.00948 -0.00466 1077.92326 249.43086 -899.74640 0.00900 0.00000 0.00000 0.00000 + C 6.04357 1.27927 10.16903 0.04419 0.00880 0.01702 -455.76754 -422.48029 971.43801 0.01382 0.00000 0.00000 0.00000 + C 7.49298 1.27811 10.23634 -0.02514 0.02342 -0.01773 -9.58406 869.55313 192.84560 0.00167 0.00000 0.00000 0.00000 + C 3.15584 2.38908 -0.15721 -0.04504 -0.00822 -0.01930 -676.52962 226.20447 -833.25849 0.00112 0.00000 0.00000 0.00000 + C 5.96934 2.36161 -0.19856 0.00823 -0.02798 0.02023 -584.90587 -42.75494 705.20817 0.00546 0.00000 0.00000 0.00000 + C 3.82614 3.58244 -0.16515 0.04747 0.03584 0.00929 -371.25884 131.46349 24.45423 0.00581 0.00000 0.00000 0.00000 + C 5.27088 3.57126 -0.04671 -0.02338 -0.00442 -0.02636 -1189.73406 294.97580 -2031.38890 -0.00378 0.00000 0.00000 0.00000 + C 5.40531 2.52178 10.28030 -0.03280 -0.00125 -0.01249 1467.47734 -851.45580 -1139.00448 -0.00846 0.00000 0.00000 0.00000 + C -0.34156 2.50923 10.17203 0.04185 0.02347 0.01614 -88.97608 755.72562 1425.22110 -0.01820 0.00000 0.00000 0.00000 + C 6.11652 3.74460 10.21060 -0.03310 0.01593 0.00028 92.14873 -212.39108 535.96036 -0.00291 0.00000 0.00000 0.00000 + C 7.51170 3.78215 10.20433 -0.00801 -0.04192 -0.00687 947.60923 152.11595 -1066.14486 0.01684 0.00000 0.00000 0.00000 +32 +time= 250.000 (fs) Energy= -186.54130 (Hartree) Temperature= 812.954 (Given Temp.= 849.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.43123 -0.07525 -0.19405 -0.02790 -0.00286 -0.00870 -142.97193 -1402.65113 -1485.03184 0.00673 0.00000 0.00000 0.00000 + C 1.72763 -0.00910 -0.35063 0.00274 -0.01883 0.01094 -707.54602 38.36873 -432.35610 -0.01572 0.00000 0.00000 0.00000 + C -0.39617 1.14421 -0.21967 -0.01338 0.04240 -0.00851 58.15898 982.44261 -102.14836 -0.00340 0.00000 0.00000 0.00000 + C 1.02696 1.22504 -0.28324 -0.00743 -0.02055 -0.00739 -629.20382 -1700.31182 -144.00965 0.00915 0.00000 0.00000 0.00000 + C 1.11020 0.05265 10.16227 -0.00102 0.00062 0.00737 828.85415 -316.12584 1723.14384 0.00255 0.00000 0.00000 0.00000 + C 3.92907 0.11356 10.23672 0.06290 -0.01598 0.00250 358.91685 1248.31292 -959.63962 0.01415 0.00000 0.00000 0.00000 + C 1.80089 1.26539 10.24181 0.02667 0.04125 0.00686 -111.85028 -1085.81950 395.05204 0.00509 0.00000 0.00000 0.00000 + C 3.25824 1.32966 10.33550 -0.04490 -0.01518 -0.01928 784.73417 -723.37567 -940.49069 -0.00345 0.00000 0.00000 0.00000 + C 7.37394 2.39336 -0.25273 0.03226 -0.00616 -0.00681 -89.25307 -458.16633 277.92515 -0.01665 0.00000 0.00000 0.00000 + C 1.71128 2.46100 -0.30065 0.01239 -0.02188 0.00491 537.98994 243.91313 -235.75673 -0.00393 0.00000 0.00000 0.00000 + C -0.40040 3.64851 -0.39893 -0.03444 -0.03268 0.02989 -283.82537 264.76864 695.96193 0.00864 0.00000 0.00000 0.00000 + C 0.98070 3.66651 -0.37576 0.04721 0.01418 -0.00093 -446.46514 -574.59669 291.51311 0.00873 0.00000 0.00000 0.00000 + C 1.12921 2.53222 10.23975 -0.01751 -0.01004 -0.01171 384.48056 357.10076 64.06269 -0.01057 0.00000 0.00000 0.00000 + C 3.94988 2.53452 10.30261 0.05355 0.01539 -0.00103 277.89567 69.37551 363.10235 -0.00354 0.00000 0.00000 0.00000 + C 1.86717 3.76729 10.17960 -0.00642 -0.01541 0.01342 -176.71767 35.38090 -489.50327 -0.01483 0.00000 0.00000 0.00000 + C 3.33242 3.78843 10.25940 -0.08464 -0.01426 -0.00544 -642.76872 329.32312 337.05554 0.00710 0.00000 0.00000 0.00000 + C 3.17194 -0.06765 -0.24842 -0.04899 -0.01923 0.00138 -361.56620 587.44360 1041.15618 0.00797 0.00000 0.00000 0.00000 + C 5.98119 -0.12946 -0.08620 0.01980 0.00862 -0.00690 549.25047 929.27773 522.57065 -0.00189 0.00000 0.00000 0.00000 + C 3.83228 1.13603 -0.16917 0.04549 0.01482 0.00651 472.84445 -1664.24853 174.36320 -0.00275 0.00000 0.00000 0.00000 + C 5.29803 1.08346 -0.12064 -0.03582 0.03996 -0.00140 -790.20493 1902.92651 593.28692 -0.00656 0.00000 0.00000 0.00000 + C 5.37439 0.06040 10.16300 -0.01774 -0.00877 0.01318 -161.51230 -216.73045 422.87674 -0.00926 0.00000 0.00000 0.00000 + C -0.33147 0.07844 10.18679 0.03709 -0.00433 -0.00093 1223.29677 199.40542 -876.09171 0.00452 0.00000 0.00000 0.00000 + C 6.04102 1.27560 10.17898 0.05355 0.00620 0.01266 -255.90596 -367.05991 994.37133 0.01848 0.00000 0.00000 0.00000 + C 7.49187 1.28734 10.23746 -0.01829 0.01092 -0.01617 -110.63729 923.09145 112.19198 -0.00397 0.00000 0.00000 0.00000 + C 3.14757 2.39091 -0.16593 -0.03221 -0.01551 -0.01672 -826.47068 182.35583 -871.86040 -0.00197 0.00000 0.00000 0.00000 + C 5.96409 2.36007 -0.19102 0.00922 -0.01742 0.01631 -524.10161 -153.70527 753.67151 0.00689 0.00000 0.00000 0.00000 + C 3.82451 3.58514 -0.16455 0.03919 0.03264 0.00661 -162.13071 269.95842 60.83387 0.00770 0.00000 0.00000 0.00000 + C 5.25860 3.57389 -0.06713 -0.00827 0.00254 -0.01936 -1228.04500 263.22978 -2041.99541 -0.00294 0.00000 0.00000 0.00000 + C 5.41797 2.51362 10.26895 -0.04722 0.00950 -0.00660 1265.85212 -816.35906 -1135.70917 -0.00445 0.00000 0.00000 0.00000 + C -0.34071 2.51738 10.18627 0.04484 0.01695 0.01114 84.14591 814.83611 1423.19126 -0.01245 0.00000 0.00000 0.00000 + C 6.11607 3.74322 10.21572 -0.02433 0.01572 -0.00330 -45.82239 -138.07319 511.86127 -0.00748 0.00000 0.00000 0.00000 + C 7.52041 3.78190 10.19389 -0.01639 -0.03257 -0.00272 870.57904 -24.28777 -1043.59861 0.01811 0.00000 0.00000 0.00000 +32 +time= 251.000 (fs) Energy= -186.54706 (Hartree) Temperature= 792.827 (Given Temp.= 848.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.42874 -0.08873 -0.20855 -0.02802 0.02347 -0.00216 -248.93303 -1348.70239 -1450.79005 0.00882 0.00000 0.00000 0.00000 + C 1.72100 -0.00949 -0.35431 0.00590 -0.02578 0.01287 -663.42139 -39.44947 -367.97292 -0.01436 0.00000 0.00000 0.00000 + C -0.39616 1.15529 -0.22098 -0.01850 0.01990 -0.00902 1.41137 1107.75959 -131.71442 -0.00464 0.00000 0.00000 0.00000 + C 1.02066 1.20800 -0.28491 -0.00137 0.00342 -0.00747 -629.82005 -1703.87094 -167.08786 0.00964 0.00000 0.00000 0.00000 + C 1.11806 0.04967 10.17900 -0.00801 0.00206 0.00136 786.01543 -298.87187 1672.43866 0.01012 0.00000 0.00000 0.00000 + C 3.93503 0.12481 10.22767 0.05615 -0.03843 0.00434 596.12511 1125.45560 -904.69840 0.01789 0.00000 0.00000 0.00000 + C 1.80090 1.25671 10.24585 0.03202 0.05256 0.00698 1.06135 -868.55839 404.32272 0.00065 0.00000 0.00000 0.00000 + C 3.26391 1.32215 10.32576 -0.04925 0.00192 -0.01638 566.75869 -750.88335 -974.40697 0.00081 0.00000 0.00000 0.00000 + C 7.37439 2.38874 -0.25036 0.02669 -0.00023 -0.00547 45.16859 -461.64498 237.47957 -0.01847 0.00000 0.00000 0.00000 + C 1.71691 2.46244 -0.30270 -0.00037 -0.03291 0.00481 562.90618 144.17244 -204.90391 -0.00453 0.00000 0.00000 0.00000 + C -0.40450 3.64972 -0.39109 -0.02802 -0.04423 0.02534 -409.61921 120.44042 784.18082 0.01261 0.00000 0.00000 0.00000 + C 0.97835 3.66160 -0.37302 0.04745 0.01645 -0.00164 -234.99725 -490.51314 274.18394 0.00639 0.00000 0.00000 0.00000 + C 1.13217 2.53522 10.23988 -0.01777 -0.01763 -0.01009 295.80652 299.87295 13.81523 -0.01468 0.00000 0.00000 0.00000 + C 3.95469 2.53580 10.30603 0.04801 0.01497 -0.00410 481.13403 128.28641 342.01488 -0.00944 0.00000 0.00000 0.00000 + C 1.86523 3.76700 10.17547 -0.00136 -0.01844 0.01645 -194.38176 -28.52425 -412.41469 -0.01024 0.00000 0.00000 0.00000 + C 3.32288 3.79099 10.26239 -0.06916 -0.01284 -0.00733 -954.52189 256.35607 299.37762 0.00101 0.00000 0.00000 0.00000 + C 3.16651 -0.06282 -0.23844 -0.04783 -0.03030 -0.00164 -542.51453 482.36720 998.13008 0.00870 0.00000 0.00000 0.00000 + C 5.98723 -0.12025 -0.08149 0.00534 0.00396 -0.01136 603.55046 920.66378 470.34213 -0.00948 0.00000 0.00000 0.00000 + C 3.83862 1.12077 -0.16725 0.03257 0.04083 0.00632 634.43574 -1526.69251 192.52182 -0.00165 0.00000 0.00000 0.00000 + C 5.28905 1.10321 -0.11504 -0.02278 0.01422 -0.00058 -897.94040 1975.41036 559.96327 -0.00251 0.00000 0.00000 0.00000 + C 5.37214 0.05798 10.16757 -0.01285 -0.00830 0.01209 -225.60534 -242.01462 456.37694 -0.00890 0.00000 0.00000 0.00000 + C -0.31832 0.08017 10.17840 0.02397 -0.00021 0.00268 1315.92075 172.60046 -838.89524 -0.00002 0.00000 0.00000 0.00000 + C 6.04074 1.27235 10.18897 0.05931 0.00343 0.00849 -27.71770 -324.90009 999.08505 0.02186 0.00000 0.00000 0.00000 + C 7.49008 1.29659 10.23788 -0.00945 -0.00086 -0.01440 -179.30385 924.07991 41.68407 -0.00909 0.00000 0.00000 0.00000 + C 3.13839 2.39202 -0.17492 -0.01687 -0.01959 -0.01366 -917.91932 111.19668 -898.61456 -0.00493 0.00000 0.00000 0.00000 + C 5.95947 2.35790 -0.18318 0.01011 -0.00500 0.01210 -462.37446 -216.85924 784.36962 0.00768 0.00000 0.00000 0.00000 + C 3.82455 3.58903 -0.16370 0.02753 0.02721 0.00380 3.70217 389.15103 84.69515 0.00910 0.00000 0.00000 0.00000 + C 5.24656 3.57650 -0.08737 0.00812 0.00866 -0.01219 -1204.06795 261.17593 -2024.76168 -0.00238 0.00000 0.00000 0.00000 + C 5.42813 2.50622 10.25785 -0.05782 0.01962 -0.00110 1016.06016 -739.89314 -1109.29551 -0.00042 0.00000 0.00000 0.00000 + C -0.33810 2.52583 10.20028 0.04543 0.00918 0.00627 261.28001 845.21671 1401.72804 -0.00674 0.00000 0.00000 0.00000 + C 6.11465 3.74254 10.22046 -0.01594 0.01432 -0.00673 -141.93487 -68.16409 474.66641 -0.01153 0.00000 0.00000 0.00000 + C 7.52805 3.78036 10.18384 -0.02306 -0.02125 0.00131 763.73644 -154.66305 -1005.81981 0.01872 0.00000 0.00000 0.00000 +32 +time= 252.000 (fs) Energy= -186.54751 (Hartree) Temperature= 739.865 (Given Temp.= 847.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.42523 -0.10065 -0.22248 -0.02804 0.04628 0.00387 -350.67120 -1191.75497 -1392.63250 0.01044 0.00000 0.00000 0.00000 + C 1.71491 -0.01091 -0.35730 0.00863 -0.03172 0.01443 -609.02858 -141.77797 -299.03085 -0.01205 0.00000 0.00000 0.00000 + C -0.39689 1.16666 -0.22261 -0.02100 -0.00187 -0.00977 -73.39124 1137.03746 -162.06345 -0.00534 0.00000 0.00000 0.00000 + C 1.01459 1.19189 -0.28681 0.00288 0.02470 -0.00734 -606.34515 -1611.54385 -189.54741 0.00979 0.00000 0.00000 0.00000 + C 1.12523 0.04690 10.19500 -0.01329 0.00402 -0.00400 717.39578 -276.78083 1600.85225 0.01633 0.00000 0.00000 0.00000 + C 3.94299 0.13400 10.21922 0.04540 -0.05748 0.00621 795.43456 918.33290 -845.44813 0.02098 0.00000 0.00000 0.00000 + C 1.80220 1.25055 10.24999 0.03527 0.06016 0.00665 130.34127 -616.26263 413.91017 -0.00298 0.00000 0.00000 0.00000 + C 3.26733 1.31507 10.31580 -0.04948 0.01816 -0.01333 341.68245 -708.53927 -995.62735 0.00417 0.00000 0.00000 0.00000 + C 7.37590 2.38433 -0.24831 0.01953 0.00592 -0.00392 150.88491 -441.30039 204.45683 -0.01916 0.00000 0.00000 0.00000 + C 1.72226 2.46249 -0.30446 -0.01263 -0.04092 0.00447 535.42906 4.56843 -176.01605 -0.00427 0.00000 0.00000 0.00000 + C -0.40954 3.64908 -0.38259 -0.01882 -0.05298 0.02091 -503.95516 -63.79459 850.38789 0.01519 0.00000 0.00000 0.00000 + C 0.97802 3.65759 -0.37047 0.04402 0.01686 -0.00218 -32.52203 -401.46598 254.93015 0.00328 0.00000 0.00000 0.00000 + C 1.13427 2.53736 10.23961 -0.01708 -0.02347 -0.00824 210.39095 214.81080 -27.55376 -0.01775 0.00000 0.00000 0.00000 + C 3.96122 2.53763 10.30913 0.03876 0.01325 -0.00705 652.86578 182.81906 309.68522 -0.01462 0.00000 0.00000 0.00000 + C 1.86332 3.76599 10.17221 0.00188 -0.02033 0.01885 -190.91437 -101.72556 -326.93706 -0.00555 0.00000 0.00000 0.00000 + C 3.31098 3.79292 10.26495 -0.05062 -0.01180 -0.00904 -1189.91300 192.66108 255.99458 -0.00456 0.00000 0.00000 0.00000 + C 3.15940 -0.05945 -0.22899 -0.04324 -0.03773 -0.00408 -710.70998 337.73219 945.52591 0.00846 0.00000 0.00000 0.00000 + C 5.99320 -0.11131 -0.07747 -0.00864 -0.00023 -0.01562 597.26887 894.21409 402.77349 -0.01628 0.00000 0.00000 0.00000 + C 3.84599 1.10785 -0.16516 0.01712 0.06103 0.00556 736.72904 -1291.41086 209.19525 -0.00051 0.00000 0.00000 0.00000 + C 5.27957 1.12263 -0.10972 -0.00910 -0.01037 0.00029 -948.57416 1941.78006 531.81858 0.00223 0.00000 0.00000 0.00000 + C 5.36947 0.05533 10.17241 -0.00579 -0.00675 0.01096 -267.14429 -264.40473 484.20339 -0.00780 0.00000 0.00000 0.00000 + C -0.30479 0.08181 10.17051 0.01014 0.00254 0.00606 1352.05020 163.75752 -789.38338 -0.00420 0.00000 0.00000 0.00000 + C 6.04287 1.26939 10.19884 0.06100 0.00124 0.00457 213.09491 -296.08983 987.34117 0.02372 0.00000 0.00000 0.00000 + C 7.48798 1.30537 10.23770 0.00060 -0.01101 -0.01248 -209.24698 878.00368 -18.40228 -0.01333 0.00000 0.00000 0.00000 + C 3.12896 2.39229 -0.18404 -0.00009 -0.02087 -0.01029 -943.75306 26.91973 -912.36701 -0.00745 0.00000 0.00000 0.00000 + C 5.95547 2.35563 -0.17521 0.01110 0.00825 0.00778 -400.26233 -227.08265 797.12166 0.00772 0.00000 0.00000 0.00000 + C 3.82570 3.59384 -0.16274 0.01377 0.02022 0.00102 114.70722 481.08012 96.14420 0.01010 0.00000 0.00000 0.00000 + C 5.23540 3.57934 -0.10718 0.02448 0.01348 -0.00510 -1115.76757 284.10987 -1980.65068 -0.00216 0.00000 0.00000 0.00000 + C 5.43549 2.49995 10.24723 -0.06429 0.02806 0.00388 735.64374 -626.57724 -1062.59321 0.00324 0.00000 0.00000 0.00000 + C -0.33377 2.53426 10.21391 0.04363 0.00069 0.00162 432.71721 843.30859 1362.46026 -0.00147 0.00000 0.00000 0.00000 + C 6.11265 3.74247 10.22472 -0.00837 0.01192 -0.00995 -199.80445 -7.21329 425.61097 -0.01480 0.00000 0.00000 0.00000 + C 7.53440 3.77802 10.17430 -0.02771 -0.00913 0.00509 635.36759 -233.41095 -954.15883 0.01863 0.00000 0.00000 0.00000 +32 +time= 253.000 (fs) Energy= -186.54419 (Hartree) Temperature= 664.041 (Given Temp.= 846.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.42075 -0.11016 -0.23562 -0.02717 0.06356 0.00909 -448.21607 -951.08124 -1314.26309 0.01130 0.00000 0.00000 0.00000 + C 1.70944 -0.01354 -0.35957 0.01079 -0.03591 0.01566 -546.73728 -263.61974 -227.23524 -0.00897 0.00000 0.00000 0.00000 + C -0.39844 1.17744 -0.22455 -0.02084 -0.02184 -0.01059 -154.96773 1078.27769 -194.20910 -0.00535 0.00000 0.00000 0.00000 + C 1.00892 1.17750 -0.28891 0.00552 0.04223 -0.00706 -567.38395 -1439.16526 -210.65064 0.00937 0.00000 0.00000 0.00000 + C 1.13155 0.04442 10.21013 -0.01649 0.00652 -0.00864 631.37300 -248.09148 1512.63502 0.02082 0.00000 0.00000 0.00000 + C 3.95242 0.14044 10.21140 0.03088 -0.07105 0.00812 943.08097 644.65564 -782.23706 0.02314 0.00000 0.00000 0.00000 + C 1.80487 1.24709 10.25421 0.03609 0.06370 0.00594 266.99676 -345.38242 422.15337 -0.00569 0.00000 0.00000 0.00000 + C 3.26859 1.30904 10.30576 -0.04546 0.03146 -0.01027 126.32241 -603.26602 -1004.63979 0.00640 0.00000 0.00000 0.00000 + C 7.37813 2.38036 -0.24652 0.01125 0.01198 -0.00223 223.02040 -397.51854 179.42522 -0.01857 0.00000 0.00000 0.00000 + C 1.72686 2.46088 -0.30596 -0.02376 -0.04593 0.00397 460.29525 -161.02411 -149.99219 -0.00333 0.00000 0.00000 0.00000 + C -0.41511 3.64633 -0.37362 -0.00840 -0.05746 0.01676 -557.33825 -275.04404 896.60944 0.01621 0.00000 0.00000 0.00000 + C 0.97949 3.65444 -0.36812 0.03760 0.01535 -0.00244 146.85110 -315.26052 234.66484 -0.00009 0.00000 0.00000 0.00000 + C 1.13559 2.53847 10.23901 -0.01541 -0.02740 -0.00623 131.91065 110.26623 -59.58426 -0.01965 0.00000 0.00000 0.00000 + C 3.96902 2.53991 10.31180 0.02684 0.01059 -0.00989 780.12826 228.12350 267.27181 -0.01867 0.00000 0.00000 0.00000 + C 1.86157 3.76419 10.16984 0.00307 -0.02086 0.02067 -174.72844 -179.31282 -236.01340 -0.00100 0.00000 0.00000 0.00000 + C 3.29757 3.79428 10.26703 -0.02999 -0.01133 -0.01051 -1340.91665 136.29250 207.95202 -0.00919 0.00000 0.00000 0.00000 + C 3.15087 -0.05775 -0.22012 -0.03539 -0.04070 -0.00595 -853.45710 170.02447 886.49191 0.00732 0.00000 0.00000 0.00000 + C 5.99855 -0.10278 -0.07425 -0.02120 -0.00388 -0.01952 535.45808 852.98892 321.53324 -0.02184 0.00000 0.00000 0.00000 + C 3.85372 1.09799 -0.16293 -0.00047 0.07429 0.00433 772.74596 -986.61645 222.25989 0.00035 0.00000 0.00000 0.00000 + C 5.27014 1.14075 -0.10463 0.00426 -0.03202 0.00117 -942.64269 1812.40623 509.08655 0.00735 0.00000 0.00000 0.00000 + C 5.36668 0.05253 10.17748 0.00312 -0.00443 0.00979 -278.52692 -279.81157 506.72574 -0.00595 0.00000 0.00000 0.00000 + C -0.29147 0.08347 10.16321 -0.00350 0.00406 0.00903 1332.13797 166.64533 -729.33729 -0.00769 0.00000 0.00000 0.00000 + C 6.04737 1.26661 10.20845 0.05860 0.00031 0.00097 450.04603 -277.76154 961.35910 0.02401 0.00000 0.00000 0.00000 + C 7.48601 1.31330 10.23702 0.01124 -0.01912 -0.01043 -197.38901 793.93625 -68.00504 -0.01645 0.00000 0.00000 0.00000 + C 3.11994 2.39170 -0.19317 0.01673 -0.02018 -0.00674 -901.62600 -58.65746 -912.85783 -0.00930 0.00000 0.00000 0.00000 + C 5.95209 2.35380 -0.16728 0.01220 0.02111 0.00345 -337.39328 -183.51629 792.67583 0.00700 0.00000 0.00000 0.00000 + C 3.82735 3.59925 -0.16178 -0.00055 0.01249 -0.00164 165.19240 541.12311 95.96984 0.01081 0.00000 0.00000 0.00000 + C 5.22574 3.58260 -0.12630 0.03947 0.01694 0.00171 -966.58857 325.77503 -1912.06533 -0.00225 0.00000 0.00000 0.00000 + C 5.43992 2.49510 10.23724 -0.06636 0.03399 0.00831 442.69078 -484.98562 -999.02985 0.00623 0.00000 0.00000 0.00000 + C -0.32788 2.54235 10.22698 0.03952 -0.00774 -0.00274 589.55866 808.12503 1307.67151 0.00302 0.00000 0.00000 0.00000 + C 6.11040 3.74288 10.22838 -0.00194 0.00880 -0.01287 -224.64997 41.28508 366.24129 -0.01716 0.00000 0.00000 0.00000 + C 7.53935 3.77542 10.16539 -0.03019 0.00260 0.00855 494.75321 -259.80988 -890.60651 0.01781 0.00000 0.00000 0.00000 +32 +time= 254.000 (fs) Energy= -186.53911 (Hartree) Temperature= 579.586 (Given Temp.= 845.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.41536 -0.11669 -0.24783 -0.02459 0.07407 0.01331 -538.72156 -652.78792 -1220.55560 0.01118 0.00000 0.00000 0.00000 + C 1.70465 -0.01752 -0.36111 0.01210 -0.03764 0.01656 -479.40677 -397.48892 -154.03192 -0.00542 0.00000 0.00000 0.00000 + C -0.40076 1.18688 -0.22683 -0.01864 -0.03928 -0.01139 -232.56142 943.20666 -228.60627 -0.00469 0.00000 0.00000 0.00000 + C 1.00372 1.16544 -0.29121 0.00694 0.05531 -0.00667 -520.48683 -1206.02624 -230.05154 0.00829 0.00000 0.00000 0.00000 + C 1.13692 0.04231 10.22425 -0.01755 0.00949 -0.01255 537.32125 -210.99889 1412.19871 0.02342 0.00000 0.00000 0.00000 + C 3.96269 0.14373 10.20424 0.01323 -0.07805 0.01007 1027.12190 329.30509 -715.45986 0.02412 0.00000 0.00000 0.00000 + C 1.80889 1.24636 10.25849 0.03444 0.06321 0.00493 401.42478 -72.77111 427.92684 -0.00744 0.00000 0.00000 0.00000 + C 3.26796 1.30454 10.29573 -0.03739 0.04037 -0.00732 -63.05828 -449.87738 -1002.64274 0.00743 0.00000 0.00000 0.00000 + C 7.38072 2.37704 -0.24489 0.00253 0.01745 -0.00046 258.87474 -331.85003 162.67082 -0.01664 0.00000 0.00000 0.00000 + C 1.73031 2.45748 -0.30723 -0.03310 -0.04821 0.00339 344.24997 -339.84352 -127.39414 -0.00200 0.00000 0.00000 0.00000 + C -0.42078 3.64137 -0.36437 0.00148 -0.05653 0.01301 -567.20149 -495.57784 925.60096 0.01565 0.00000 0.00000 0.00000 + C 0.98242 3.65204 -0.36597 0.02907 0.01186 -0.00244 292.57612 -239.54072 214.65194 -0.00317 0.00000 0.00000 0.00000 + C 1.13623 2.53841 10.23819 -0.01282 -0.02931 -0.00416 63.86281 -5.34383 -82.17125 -0.02031 0.00000 0.00000 0.00000 + C 3.97757 2.54252 10.31396 0.01321 0.00744 -0.01251 854.91369 261.04692 215.71396 -0.02130 0.00000 0.00000 0.00000 + C 1.86002 3.76163 10.16842 0.00225 -0.02001 0.02195 -154.76618 -255.95094 -142.13743 0.00319 0.00000 0.00000 0.00000 + C 3.28353 3.79513 10.26859 -0.00847 -0.01144 -0.01168 -1404.15412 84.55047 156.45021 -0.01258 0.00000 0.00000 0.00000 + C 3.14127 -0.05777 -0.21188 -0.02492 -0.03932 -0.00736 -959.63410 -1.98022 824.07135 0.00556 0.00000 0.00000 0.00000 + C 6.00282 -0.09478 -0.07196 -0.03175 -0.00693 -0.02293 426.50731 800.33835 228.66033 -0.02578 0.00000 0.00000 0.00000 + C 3.86109 1.09155 -0.16063 -0.01923 0.08070 0.00280 737.35133 -643.40869 230.18934 0.00071 0.00000 0.00000 0.00000 + C 5.26129 1.15680 -0.09971 0.01664 -0.04947 0.00191 -884.56884 1604.38665 491.80780 0.01243 0.00000 0.00000 0.00000 + C 5.36414 0.04968 10.18272 0.01323 -0.00165 0.00864 -253.85917 -285.63678 524.42207 -0.00340 0.00000 0.00000 0.00000 + C -0.27887 0.08523 10.15660 -0.01620 0.00444 0.01160 1260.25412 175.82739 -661.20404 -0.01027 0.00000 0.00000 0.00000 + C 6.05405 1.26397 10.21769 0.05233 0.00100 -0.00228 667.57620 -264.49105 923.65403 0.02287 0.00000 0.00000 0.00000 + C 7.48458 1.32013 10.23594 0.02177 -0.02499 -0.00829 -143.39864 682.18574 -107.23561 -0.01833 0.00000 0.00000 0.00000 + C 3.11199 2.39032 -0.20218 0.03221 -0.01826 -0.00325 -794.89058 -137.77487 -900.56688 -0.01039 0.00000 0.00000 0.00000 + C 5.94936 2.35290 -0.15956 0.01325 0.03243 -0.00077 -273.44246 -90.18369 772.32770 0.00562 0.00000 0.00000 0.00000 + C 3.82891 3.60493 -0.16093 -0.01371 0.00468 -0.00409 155.81407 568.17734 85.20996 0.01130 0.00000 0.00000 0.00000 + C 5.21809 3.58640 -0.14452 0.05171 0.01907 0.00821 -765.08774 380.18268 -1822.30021 -0.00265 0.00000 0.00000 0.00000 + C 5.44147 2.49184 10.22802 -0.06408 0.03691 0.01223 155.09972 -326.48349 -922.12490 0.00841 0.00000 0.00000 0.00000 + C -0.32064 2.54976 10.23938 0.03325 -0.01534 -0.00684 723.88047 741.78397 1239.99676 0.00648 0.00000 0.00000 0.00000 + C 6.10817 3.74363 10.23136 0.00327 0.00525 -0.01540 -222.77613 75.08973 298.34454 -0.01857 0.00000 0.00000 0.00000 + C 7.54286 3.77304 10.15721 -0.03056 0.01271 0.01168 351.18581 -238.06486 -817.41494 0.01628 0.00000 0.00000 0.00000 +32 +time= 255.000 (fs) Energy= -186.53417 (Hartree) Temperature= 500.222 (Given Temp.= 844.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.40920 -0.11995 -0.25900 -0.01988 0.07752 0.01664 -616.28513 -326.10526 -1116.76645 0.01001 0.00000 0.00000 0.00000 + C 1.70054 -0.02286 -0.36192 0.01240 -0.03641 0.01722 -410.81675 -533.69020 -80.64733 -0.00169 0.00000 0.00000 0.00000 + C -0.40375 1.19433 -0.22949 -0.01511 -0.05351 -0.01209 -298.52537 745.58771 -265.37729 -0.00354 0.00000 0.00000 0.00000 + C 0.99900 1.15611 -0.29369 0.00762 0.06342 -0.00626 -471.10120 -932.72787 -247.63847 0.00658 0.00000 0.00000 0.00000 + C 1.14136 0.04067 10.23729 -0.01667 0.01266 -0.01595 444.30967 -163.92466 1303.67308 0.02411 0.00000 0.00000 0.00000 + C 3.97308 0.14373 10.19779 -0.00636 -0.07847 0.01188 1038.74969 -0.24076 -645.44493 0.02376 0.00000 0.00000 0.00000 + C 1.81413 1.24823 10.26280 0.03044 0.05898 0.00373 524.52168 186.22681 430.43132 -0.00827 0.00000 0.00000 0.00000 + C 3.26584 1.30186 10.28582 -0.02581 0.04438 -0.00461 -211.91320 -268.00260 -991.30551 0.00736 0.00000 0.00000 0.00000 + C 7.38330 2.37456 -0.24335 -0.00597 0.02179 0.00130 258.56765 -247.60196 154.15135 -0.01349 0.00000 0.00000 0.00000 + C 1.73227 2.45227 -0.30831 -0.03993 -0.04802 0.00281 196.14907 -521.21063 -108.45035 -0.00059 0.00000 0.00000 0.00000 + C -0.42616 3.63433 -0.35496 0.00971 -0.04971 0.00962 -538.02244 -704.26843 940.47468 0.01371 0.00000 0.00000 0.00000 + C 0.98640 3.65023 -0.36401 0.01928 0.00657 -0.00219 398.38765 -181.70121 196.01202 -0.00553 0.00000 0.00000 0.00000 + C 1.13632 2.53718 10.23723 -0.00943 -0.02921 -0.00209 9.33691 -123.83136 -95.64097 -0.01972 0.00000 0.00000 0.00000 + C 3.98630 2.54533 10.31552 -0.00113 0.00406 -0.01488 873.50480 280.50784 156.23157 -0.02238 0.00000 0.00000 0.00000 + C 1.85863 3.75837 10.16795 -0.00029 -0.01776 0.02271 -139.33793 -326.53648 -47.43930 0.00680 0.00000 0.00000 0.00000 + C 3.26972 3.79548 10.26962 0.01276 -0.01195 -0.01244 -1381.08840 34.76534 102.76101 -0.01459 0.00000 0.00000 0.00000 + C 3.13106 -0.05938 -0.20428 -0.01281 -0.03438 -0.00845 -1021.35023 -161.16099 760.61664 0.00361 0.00000 0.00000 0.00000 + C 6.00562 -0.08738 -0.07070 -0.03991 -0.00928 -0.02578 280.51936 739.57911 126.47046 -0.02779 0.00000 0.00000 0.00000 + C 3.86738 1.08865 -0.15831 -0.03757 0.08121 0.00119 629.36628 -290.27257 232.12729 0.00046 0.00000 0.00000 0.00000 + C 5.25348 1.17018 -0.09492 0.02740 -0.06193 0.00242 -781.00502 1338.48448 479.43964 0.01698 0.00000 0.00000 0.00000 + C 5.36224 0.04687 10.18810 0.02366 0.00129 0.00755 -189.89904 -280.65874 538.01033 -0.00028 0.00000 0.00000 0.00000 + C -0.26744 0.08710 10.15073 -0.02732 0.00404 0.01377 1143.15692 186.62907 -587.20929 -0.01186 0.00000 0.00000 0.00000 + C 6.06257 1.26147 10.22646 0.04275 0.00335 -0.00529 852.26293 -249.62069 876.70792 0.02051 0.00000 0.00000 0.00000 + C 7.48408 1.32566 10.23458 0.03155 -0.02875 -0.00610 -49.37798 553.09502 -136.41278 -0.01897 0.00000 0.00000 0.00000 + C 3.10567 2.38826 -0.21095 0.04490 -0.01572 0.00004 -631.92965 -206.09055 -876.91137 -0.01071 0.00000 0.00000 0.00000 + C 5.94727 2.35334 -0.15218 0.01398 0.04114 -0.00468 -208.60802 44.85389 737.67492 0.00377 0.00000 0.00000 0.00000 + C 3.82985 3.61057 -0.16027 -0.02416 -0.00272 -0.00629 93.93401 563.92053 65.18242 0.01161 0.00000 0.00000 0.00000 + C 5.21284 3.59082 -0.16167 0.06011 0.02001 0.01432 -524.40032 441.87828 -1714.58347 -0.00338 0.00000 0.00000 0.00000 + C 5.44036 2.49020 10.21967 -0.05772 0.03685 0.01566 -110.73886 -163.64173 -834.89174 0.00967 0.00000 0.00000 0.00000 + C -0.31235 2.55626 10.25100 0.02508 -0.02147 -0.01073 828.97222 649.33438 1161.64692 0.00880 0.00000 0.00000 0.00000 + C 6.10617 3.74456 10.23360 0.00732 0.00162 -0.01749 -200.40662 93.30020 223.79686 -0.01901 0.00000 0.00000 0.00000 + C 7.54499 3.77127 10.14985 -0.02896 0.02033 0.01446 213.06732 -176.87595 -736.68921 0.01407 0.00000 0.00000 0.00000 +32 +time= 256.000 (fs) Energy= -186.53079 (Hartree) Temperature= 436.032 (Given Temp.= 843.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.40246 -0.11994 -0.26907 -0.01325 0.07445 0.01927 -673.68927 0.65332 -1007.16139 0.00785 0.00000 0.00000 0.00000 + C 1.69709 -0.02947 -0.36200 0.01169 -0.03213 0.01764 -345.00966 -661.24928 -7.76512 0.00185 0.00000 0.00000 0.00000 + C -0.40724 1.19934 -0.23253 -0.01123 -0.06393 -0.01262 -348.55442 500.40574 -304.42864 -0.00219 0.00000 0.00000 0.00000 + C 0.99478 1.14971 -0.29633 0.00800 0.06650 -0.00582 -422.43069 -640.27327 -263.69713 0.00443 0.00000 0.00000 0.00000 + C 1.14496 0.03960 10.24919 -0.01436 0.01567 -0.01881 359.94631 -106.37715 1189.83368 0.02303 0.00000 0.00000 0.00000 + C 3.98281 0.14055 10.19206 -0.02601 -0.07325 0.01356 973.78756 -318.54631 -572.89892 0.02203 0.00000 0.00000 0.00000 + C 1.82041 1.25241 10.26709 0.02451 0.05162 0.00242 628.24838 418.48036 429.32651 -0.00827 0.00000 0.00000 0.00000 + C 3.26275 1.30108 10.27609 -0.01186 0.04395 -0.00211 -308.61639 -77.85195 -972.63266 0.00645 0.00000 0.00000 0.00000 + C 7.38555 2.37306 -0.24182 -0.01355 0.02424 0.00302 224.60045 -149.87559 153.59552 -0.00936 0.00000 0.00000 0.00000 + C 1.73254 2.44530 -0.30924 -0.04346 -0.04567 0.00228 26.79671 -696.34379 -92.97915 0.00068 0.00000 0.00000 0.00000 + C -0.43094 3.62554 -0.34552 0.01570 -0.03758 0.00642 -478.35773 -879.36163 944.03079 0.01074 0.00000 0.00000 0.00000 + C 0.99102 3.64874 -0.36222 0.00895 -0.00023 -0.00171 461.58597 -148.17374 179.73492 -0.00691 0.00000 0.00000 0.00000 + C 1.13603 2.53480 10.23623 -0.00543 -0.02718 -0.00009 -29.24912 -237.65807 -100.50751 -0.01789 0.00000 0.00000 0.00000 + C 3.99466 2.54819 10.31642 -0.01543 0.00072 -0.01690 835.97449 286.41716 89.99614 -0.02194 0.00000 0.00000 0.00000 + C 1.85728 3.75451 10.16841 -0.00393 -0.01433 0.02309 -135.26276 -386.26713 46.46407 0.00966 0.00000 0.00000 0.00000 + C 3.25694 3.79533 10.27011 0.03242 -0.01263 -0.01289 -1277.24331 -15.02145 48.44164 -0.01526 0.00000 0.00000 0.00000 + C 3.12071 -0.06232 -0.19730 -0.00029 -0.02702 -0.00929 -1034.80073 -294.53441 697.66763 0.00185 0.00000 0.00000 0.00000 + C 6.00670 -0.08064 -0.07053 -0.04548 -0.01088 -0.02801 108.06844 674.07242 17.14358 -0.02771 0.00000 0.00000 0.00000 + C 3.87192 1.08915 -0.15603 -0.05353 0.07714 -0.00035 453.25551 50.10080 228.19811 -0.00035 0.00000 0.00000 0.00000 + C 5.24708 1.18055 -0.09020 0.03586 -0.06906 0.00264 -640.40168 1036.81245 471.18476 0.02049 0.00000 0.00000 0.00000 + C 5.36138 0.04422 10.19358 0.03330 0.00422 0.00649 -86.76554 -264.83745 548.33717 0.00312 0.00000 0.00000 0.00000 + C -0.25755 0.08906 10.14564 -0.03635 0.00308 0.01553 989.25266 195.98055 -509.22951 -0.01242 0.00000 0.00000 0.00000 + C 6.07250 1.25921 10.23468 0.03080 0.00694 -0.00804 993.56546 -226.61571 822.19974 0.01722 0.00000 0.00000 0.00000 + C 7.48489 1.32981 10.23302 0.03999 -0.03055 -0.00395 80.46403 415.60537 -156.00781 -0.01845 0.00000 0.00000 0.00000 + C 3.10141 2.38564 -0.21938 0.05359 -0.01290 0.00304 -425.95752 -262.09279 -843.67490 -0.01037 0.00000 0.00000 0.00000 + C 5.94583 2.35544 -0.14527 0.01411 0.04646 -0.00822 -144.01821 210.05530 690.88643 0.00172 0.00000 0.00000 0.00000 + C 3.82977 3.61589 -0.15990 -0.03071 -0.00936 -0.00820 -7.59210 531.65026 37.21089 0.01169 0.00000 0.00000 0.00000 + C 5.21023 3.59588 -0.17759 0.06384 0.01995 0.01995 -260.77977 506.41994 -1591.87056 -0.00443 0.00000 0.00000 0.00000 + C 5.43695 2.49012 10.21227 -0.04794 0.03421 0.01862 -340.69370 -7.96835 -739.89710 0.01005 0.00000 0.00000 0.00000 + C -0.30336 2.56163 10.26174 0.01543 -0.02568 -0.01440 899.44954 537.76975 1074.34350 0.00992 0.00000 0.00000 0.00000 + C 6.10454 3.74553 10.23505 0.01028 -0.00182 -0.01909 -163.13413 96.34832 144.42487 -0.01849 0.00000 0.00000 0.00000 + C 7.54586 3.77040 10.14335 -0.02557 0.02498 0.01696 87.56121 -87.72366 -650.26954 0.01125 0.00000 0.00000 0.00000 +32 +time= 257.000 (fs) Energy= -186.52975 (Hartree) Temperature= 392.546 (Given Temp.= 842.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.39542 -0.11691 -0.27801 -0.00539 0.06619 0.02141 -704.68965 303.22317 -894.67286 0.00492 0.00000 0.00000 0.00000 + C 1.69423 -0.03716 -0.36136 0.01012 -0.02509 0.01782 -285.78746 -769.38838 64.12708 0.00493 0.00000 0.00000 0.00000 + C -0.41106 1.20157 -0.23599 -0.00777 -0.06994 -0.01290 -382.36481 223.60655 -345.43129 -0.00088 0.00000 0.00000 0.00000 + C 0.99102 1.14622 -0.29911 0.00829 0.06457 -0.00538 -375.59032 -348.25628 -278.44328 0.00216 0.00000 0.00000 0.00000 + C 1.14786 0.03921 10.25992 -0.01111 0.01817 -0.02127 289.34793 -39.04935 1072.91309 0.02043 0.00000 0.00000 0.00000 + C 3.99116 0.13449 10.18707 -0.04359 -0.06381 0.01496 834.98113 -605.42142 -498.37891 0.01901 0.00000 0.00000 0.00000 + C 1.82748 1.25855 10.27133 0.01714 0.04180 0.00108 706.51113 614.07101 424.53613 -0.00756 0.00000 0.00000 0.00000 + C 3.25929 1.30211 10.26661 0.00311 0.03990 0.00018 -346.33790 103.42770 -948.21199 0.00502 0.00000 0.00000 0.00000 + C 7.38717 2.37260 -0.24021 -0.01965 0.02432 0.00461 161.89070 -46.24682 160.60401 -0.00464 0.00000 0.00000 0.00000 + C 1.73103 2.43672 -0.31005 -0.04338 -0.04133 0.00182 -150.77317 -858.29529 -80.60320 0.00168 0.00000 0.00000 0.00000 + C -0.43493 3.61552 -0.33614 0.01953 -0.02137 0.00327 -398.29359 -1002.20351 937.98588 0.00721 0.00000 0.00000 0.00000 + C 0.99584 3.64730 -0.36055 -0.00121 -0.00810 -0.00105 482.28146 -144.08504 166.61264 -0.00729 0.00000 0.00000 0.00000 + C 1.13553 2.53140 10.23525 -0.00110 -0.02334 0.00176 -50.33270 -340.06552 -97.50704 -0.01492 0.00000 0.00000 0.00000 + C 4.00211 2.55099 10.31661 -0.02881 -0.00249 -0.01856 744.86348 279.61631 18.20272 -0.02015 0.00000 0.00000 0.00000 + C 1.85581 3.75019 10.16980 -0.00786 -0.00986 0.02309 -146.65370 -431.38678 138.68221 0.01165 0.00000 0.00000 0.00000 + C 3.24592 3.79467 10.27005 0.04920 -0.01328 -0.01305 -1102.11432 -65.81481 -5.63690 -0.01475 0.00000 0.00000 0.00000 + C 3.11070 -0.06627 -0.19094 0.01135 -0.01844 -0.01000 -1000.86265 -394.34607 636.17551 0.00058 0.00000 0.00000 0.00000 + C 6.00590 -0.07457 -0.07150 -0.04832 -0.01172 -0.02963 -80.46466 606.95982 -97.33671 -0.02559 0.00000 0.00000 0.00000 + C 3.87412 1.09277 -0.15384 -0.06525 0.06982 -0.00167 220.29495 361.91771 218.98011 -0.00152 0.00000 0.00000 0.00000 + C 5.24235 1.18776 -0.08555 0.04128 -0.07094 0.00243 -472.93008 720.90542 465.86192 0.02251 0.00000 0.00000 0.00000 + C 5.36189 0.04183 10.19914 0.04086 0.00703 0.00545 51.51384 -238.68520 556.01504 0.00648 0.00000 0.00000 0.00000 + C -0.24947 0.09108 10.14135 -0.04292 0.00183 0.01698 807.89697 201.86688 -428.85970 -0.01203 0.00000 0.00000 0.00000 + C 6.08335 1.25730 10.24230 0.01757 0.01123 -0.01058 1085.00262 -190.72035 761.53862 0.01329 0.00000 0.00000 0.00000 + C 7.48729 1.33259 10.23135 0.04647 -0.03063 -0.00189 240.27372 277.33199 -166.82274 -0.01693 0.00000 0.00000 0.00000 + C 3.09948 2.38259 -0.22741 0.05737 -0.00991 0.00566 -193.69151 -305.61896 -802.71924 -0.00951 0.00000 0.00000 0.00000 + C 5.94502 2.35936 -0.13894 0.01347 0.04800 -0.01133 -81.79982 391.76635 633.95180 -0.00029 0.00000 0.00000 0.00000 + C 3.82845 3.62064 -0.15988 -0.03276 -0.01508 -0.00987 -132.17114 475.55770 2.56041 0.01142 0.00000 0.00000 0.00000 + C 5.21031 3.60159 -0.19215 0.06253 0.01902 0.02499 7.52777 570.32843 -1456.79408 -0.00568 0.00000 0.00000 0.00000 + C 5.43171 2.49144 10.20588 -0.03549 0.02959 0.02112 -523.96616 131.36590 -639.13772 0.00963 0.00000 0.00000 0.00000 + C -0.29404 2.56579 10.27154 0.00484 -0.02788 -0.01790 931.62339 415.13996 979.26355 0.00992 0.00000 0.00000 0.00000 + C 6.10338 3.74639 10.23567 0.01225 -0.00476 -0.02016 -115.83661 85.69398 61.86616 -0.01704 0.00000 0.00000 0.00000 + C 7.54567 3.77057 10.13775 -0.02071 0.02651 0.01920 -19.34884 16.80489 -559.32119 0.00795 0.00000 0.00000 0.00000 +32 +time= 258.000 (fs) Energy= -186.53122 (Hartree) Temperature= 371.021 (Given Temp.= 841.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.38836 -0.11127 -0.28582 0.00279 0.05422 0.02323 -705.62730 563.74589 -780.85479 0.00152 0.00000 0.00000 0.00000 + C 1.69187 -0.04565 -0.36001 0.00793 -0.01596 0.01780 -236.07066 -848.62274 134.73358 0.00732 0.00000 0.00000 0.00000 + C -0.41508 1.20089 -0.23986 -0.00531 -0.07113 -0.01294 -402.62321 -67.93105 -387.74346 0.00019 0.00000 0.00000 0.00000 + C 0.98772 1.14548 -0.30203 0.00850 0.05807 -0.00491 -330.64968 -74.89874 -292.12296 0.00006 0.00000 0.00000 0.00000 + C 1.15021 0.03957 10.26946 -0.00758 0.01983 -0.02334 235.44803 36.12927 954.19809 0.01664 0.00000 0.00000 0.00000 + C 3.99749 0.12602 10.18285 -0.05692 -0.05166 0.01601 632.55164 -847.27291 -422.67682 0.01492 0.00000 0.00000 0.00000 + C 1.83503 1.26621 10.27550 0.00907 0.03030 -0.00023 755.23450 766.00143 416.18927 -0.00630 0.00000 0.00000 0.00000 + C 3.25606 1.30474 10.25742 0.01757 0.03336 0.00231 -323.33624 262.84393 -919.25962 0.00339 0.00000 0.00000 0.00000 + C 7.38794 2.37314 -0.23846 -0.02383 0.02175 0.00596 77.01805 54.18989 174.52639 0.00025 0.00000 0.00000 0.00000 + C 1.72780 2.42671 -0.31076 -0.03956 -0.03514 0.00138 -322.96248 -1001.01251 -70.86909 0.00234 0.00000 0.00000 0.00000 + C -0.43800 3.60492 -0.32691 0.02159 -0.00293 0.00012 -306.89835 -1059.33905 923.25353 0.00357 0.00000 0.00000 0.00000 + C 1.00047 3.64558 -0.35898 -0.01071 -0.01639 -0.00028 462.95328 -172.76603 157.26987 -0.00681 0.00000 0.00000 0.00000 + C 1.13500 2.52715 10.23438 0.00317 -0.01791 0.00349 -53.30598 -424.97486 -87.49629 -0.01093 0.00000 0.00000 0.00000 + C 4.00817 2.55360 10.31603 -0.04038 -0.00545 -0.01985 605.29813 261.12823 -58.02284 -0.01727 0.00000 0.00000 0.00000 + C 1.85407 3.74561 10.17209 -0.01116 -0.00463 0.02282 -174.29506 -458.67616 228.51457 0.01265 0.00000 0.00000 0.00000 + C 3.23723 3.79349 10.26946 0.06191 -0.01383 -0.01296 -868.88315 -117.95797 -58.68488 -0.01325 0.00000 0.00000 0.00000 + C 3.10146 -0.07084 -0.18517 0.02114 -0.00950 -0.01065 -924.77767 -457.70219 576.40212 -0.00008 0.00000 0.00000 0.00000 + C 6.00315 -0.06916 -0.07365 -0.04831 -0.01179 -0.03065 -274.85563 541.11379 -215.19857 -0.02172 0.00000 0.00000 0.00000 + C 3.87360 1.09913 -0.15178 -0.07120 0.06011 -0.00264 -52.02518 635.49757 205.58268 -0.00279 0.00000 0.00000 0.00000 + C 5.23944 1.19186 -0.08093 0.04306 -0.06794 0.00180 -290.70752 410.49480 461.78900 0.02273 0.00000 0.00000 0.00000 + C 5.36405 0.03981 10.20476 0.04518 0.00962 0.00438 216.40101 -202.92383 561.56881 0.00941 0.00000 0.00000 0.00000 + C -0.24338 0.09311 10.13788 -0.04674 0.00034 0.01814 608.99469 203.30570 -346.97030 -0.01077 0.00000 0.00000 0.00000 + C 6.09460 1.25591 10.24925 0.00425 0.01563 -0.01282 1124.18471 -139.29857 695.65056 0.00902 0.00000 0.00000 0.00000 + C 7.49151 1.33403 10.22966 0.05035 -0.02925 0.00005 422.37626 144.29213 -169.63185 -0.01462 0.00000 0.00000 0.00000 + C 3.09993 2.37922 -0.23497 0.05594 -0.00669 0.00783 45.74660 -336.85886 -755.82041 -0.00824 0.00000 0.00000 0.00000 + C 5.94477 2.36512 -0.13325 0.01207 0.04573 -0.01389 -24.51131 575.56721 568.83534 -0.00203 0.00000 0.00000 0.00000 + C 3.82583 3.62464 -0.16025 -0.03032 -0.01973 -0.01135 -261.66355 399.95146 -37.79727 0.01064 0.00000 0.00000 0.00000 + C 5.21293 3.60790 -0.20527 0.05642 0.01729 0.02939 261.95765 630.80242 -1311.64561 -0.00697 0.00000 0.00000 0.00000 + C 5.42518 2.49392 10.20054 -0.02142 0.02368 0.02306 -652.87656 247.94434 -534.12647 0.00853 0.00000 0.00000 0.00000 + C -0.28480 2.56868 10.28031 -0.00597 -0.02821 -0.02116 923.54425 289.22068 877.08015 0.00896 0.00000 0.00000 0.00000 + C 6.10276 3.74702 10.23544 0.01341 -0.00703 -0.02068 -62.49135 63.73452 -22.15620 -0.01469 0.00000 0.00000 0.00000 + C 7.54464 3.77181 10.13311 -0.01484 0.02517 0.02117 -103.14792 124.27223 -464.51654 0.00431 0.00000 0.00000 0.00000 +32 +time= 259.000 (fs) Energy= -186.53482 (Hartree) Temperature= 369.182 (Given Temp.= 840.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.38160 -0.10357 -0.29248 0.01023 0.04003 0.02475 -676.28979 770.69373 -666.23351 -0.00201 0.00000 0.00000 0.00000 + C 1.68989 -0.05457 -0.35797 0.00557 -0.00573 0.01755 -197.69973 -892.15271 203.89425 0.00890 0.00000 0.00000 0.00000 + C -0.41923 1.19733 -0.24417 -0.00400 -0.06729 -0.01262 -414.04610 -356.52871 -430.75809 0.00098 0.00000 0.00000 0.00000 + C 0.98484 1.14712 -0.30508 0.00840 0.04748 -0.00440 -287.52932 164.04803 -304.80844 -0.00159 0.00000 0.00000 0.00000 + C 1.15220 0.04074 10.27780 -0.00421 0.02046 -0.02504 198.51309 116.17911 834.53773 0.01200 0.00000 0.00000 0.00000 + C 4.00133 0.11565 10.17938 -0.06439 -0.03799 0.01679 384.09416 -1036.54607 -346.62449 0.01002 0.00000 0.00000 0.00000 + C 1.84276 1.27491 10.27954 0.00106 0.01784 -0.00153 772.98703 870.16750 404.57760 -0.00465 0.00000 0.00000 0.00000 + C 3.25362 1.30866 10.24855 0.03014 0.02521 0.00431 -243.40933 392.33096 -886.50000 0.00176 0.00000 0.00000 0.00000 + C 7.38772 2.37456 -0.23652 -0.02586 0.01671 0.00700 -22.24329 141.57776 194.31799 0.00490 0.00000 0.00000 0.00000 + C 1.72304 2.41552 -0.31139 -0.03236 -0.02713 0.00100 -476.24131 -1118.94597 -63.50364 0.00267 0.00000 0.00000 0.00000 + C -0.44011 3.59448 -0.31791 0.02238 0.01579 -0.00301 -210.97370 -1044.29301 900.13851 0.00019 0.00000 0.00000 0.00000 + C 1.00454 3.64322 -0.35746 -0.01916 -0.02431 0.00057 407.44141 -235.24372 152.04488 -0.00571 0.00000 0.00000 0.00000 + C 1.13461 2.52228 10.23367 0.00700 -0.01111 0.00507 -39.01474 -487.24306 -71.09320 -0.00614 0.00000 0.00000 0.00000 + C 4.01242 2.55592 10.31465 -0.04933 -0.00810 -0.02075 425.02322 232.22482 -137.63987 -0.01361 0.00000 0.00000 0.00000 + C 1.85191 3.74095 10.17524 -0.01304 0.00113 0.02235 -215.42201 -465.87558 315.75957 0.01263 0.00000 0.00000 0.00000 + C 3.23129 3.79177 10.26836 0.06957 -0.01421 -0.01270 -594.03598 -171.40058 -110.15120 -0.01097 0.00000 0.00000 0.00000 + C 3.09331 -0.07569 -0.17999 0.02842 -0.00081 -0.01129 -814.93597 -484.79720 518.16361 -0.00016 0.00000 0.00000 0.00000 + C 5.99850 -0.06437 -0.07700 -0.04531 -0.01114 -0.03112 -465.06453 479.20735 -334.91764 -0.01646 0.00000 0.00000 0.00000 + C 3.87018 1.10777 -0.14989 -0.07058 0.04856 -0.00314 -341.33549 864.68222 189.50381 -0.00390 0.00000 0.00000 0.00000 + C 5.23837 1.19309 -0.07635 0.04088 -0.06059 0.00071 -107.53880 122.74245 457.31813 0.02106 0.00000 0.00000 0.00000 + C 5.36801 0.03822 10.21041 0.04551 0.01197 0.00320 395.30600 -158.47732 565.06738 0.01162 0.00000 0.00000 0.00000 + C -0.23935 0.09511 10.13524 -0.04774 -0.00124 0.01909 402.70024 199.52270 -264.16270 -0.00880 0.00000 0.00000 0.00000 + C 6.10572 1.25519 10.25551 -0.00803 0.01956 -0.01476 1112.89072 -71.92826 625.52874 0.00462 0.00000 0.00000 0.00000 + C 7.49769 1.33424 10.22800 0.05118 -0.02663 0.00182 617.13063 21.21427 -165.16604 -0.01171 0.00000 0.00000 0.00000 + C 3.10266 2.37566 -0.24201 0.04950 -0.00309 0.00961 272.89524 -355.58907 -704.67706 -0.00664 0.00000 0.00000 0.00000 + C 5.94502 2.37259 -0.12827 0.01007 0.03991 -0.01591 25.36887 747.57494 497.56210 -0.00337 0.00000 0.00000 0.00000 + C 3.82205 3.62773 -0.16109 -0.02403 -0.02319 -0.01260 -378.75310 309.23419 -83.24189 0.00927 0.00000 0.00000 0.00000 + C 5.21778 3.61475 -0.21685 0.04619 0.01473 0.03306 485.55611 685.31481 -1158.32338 -0.00813 0.00000 0.00000 0.00000 + C 5.41795 2.49730 10.19627 -0.00697 0.01717 0.02441 -723.70303 338.31001 -426.48265 0.00693 0.00000 0.00000 0.00000 + C -0.27605 2.57034 10.28799 -0.01627 -0.02701 -0.02414 875.63859 166.69614 768.28974 0.00725 0.00000 0.00000 0.00000 + C 6.10269 3.74736 10.23438 0.01387 -0.00848 -0.02065 -6.19331 33.43175 -106.07819 -0.01150 0.00000 0.00000 0.00000 + C 7.54303 3.77405 10.12944 -0.00840 0.02139 0.02287 -161.11580 223.86850 -366.34204 0.00054 0.00000 0.00000 0.00000 +32 +time= 260.000 (fs) Energy= -186.53962 (Hartree) Temperature= 381.731 (Given Temp.= 839.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.37539 -0.09439 -0.29799 0.01613 0.02470 0.02596 -620.21842 918.22056 -550.97700 -0.00536 0.00000 0.00000 0.00000 + C 1.68819 -0.06354 -0.35526 0.00322 0.00458 0.01708 -170.78779 -896.74552 271.33263 0.00963 0.00000 0.00000 0.00000 + C -0.42344 1.19109 -0.24890 -0.00368 -0.05866 -0.01193 -421.70273 -624.27749 -473.34524 0.00155 0.00000 0.00000 0.00000 + C 0.98237 1.15066 -0.30824 0.00768 0.03350 -0.00383 -247.14628 354.82698 -316.43973 -0.00262 0.00000 0.00000 0.00000 + C 1.15397 0.04271 10.28495 -0.00141 0.01997 -0.02634 177.08233 197.45070 714.42082 0.00691 0.00000 0.00000 0.00000 + C 4.00245 0.10395 10.17667 -0.06522 -0.02362 0.01726 112.55039 -1170.07868 -270.68620 0.00467 0.00000 0.00000 0.00000 + C 1.85037 1.28416 10.28344 -0.00612 0.00516 -0.00278 761.00451 924.82413 389.73040 -0.00276 0.00000 0.00000 0.00000 + C 3.25247 1.31354 10.24005 0.03960 0.01614 0.00623 -115.02977 487.19694 -850.23058 0.00021 0.00000 0.00000 0.00000 + C 7.38644 2.37663 -0.23433 -0.02573 0.00993 0.00769 -127.58240 206.98308 218.79906 0.00896 0.00000 0.00000 0.00000 + C 1.71705 2.40346 -0.31197 -0.02251 -0.01738 0.00061 -598.63089 -1206.30755 -58.15478 0.00271 0.00000 0.00000 0.00000 + C -0.44126 3.58490 -0.30922 0.02213 0.03304 -0.00597 -115.00568 -957.65078 868.79230 -0.00271 0.00000 0.00000 0.00000 + C 1.00775 3.63993 -0.35595 -0.02618 -0.03102 0.00148 320.42737 -329.73893 151.11484 -0.00433 0.00000 0.00000 0.00000 + C 1.13451 2.51705 10.23318 0.00996 -0.00337 0.00646 -9.59338 -522.39935 -48.92255 -0.00080 0.00000 0.00000 0.00000 + C 4.01456 2.55786 10.31245 -0.05479 -0.01042 -0.02131 214.21895 194.20950 -219.70240 -0.00948 0.00000 0.00000 0.00000 + C 1.84927 3.73643 10.17925 -0.01288 0.00714 0.02163 -264.24747 -451.41459 400.46263 0.01162 0.00000 0.00000 0.00000 + C 3.22832 3.78951 10.26676 0.07155 -0.01440 -0.01231 -296.93967 -225.91740 -159.85917 -0.00807 0.00000 0.00000 0.00000 + C 3.08649 -0.08047 -0.17538 0.03293 0.00720 -0.01197 -681.51706 -477.85301 460.96747 0.00012 0.00000 0.00000 0.00000 + C 5.99209 -0.06013 -0.08156 -0.03943 -0.00982 -0.03096 -640.65635 423.55939 -455.21612 -0.01026 0.00000 0.00000 0.00000 + C 3.86396 1.11822 -0.14816 -0.06338 0.03524 -0.00317 -622.92499 1045.13399 172.58932 -0.00462 0.00000 0.00000 0.00000 + C 5.23899 1.19181 -0.07185 0.03474 -0.04960 -0.00083 61.92376 -127.71667 450.51289 0.01767 0.00000 0.00000 0.00000 + C 5.37374 0.03716 10.21607 0.04153 0.01397 0.00185 573.10212 -106.16137 566.16863 0.01285 0.00000 0.00000 0.00000 + C -0.23736 0.09701 10.13343 -0.04590 -0.00297 0.01983 198.85522 190.24213 -180.56992 -0.00628 0.00000 0.00000 0.00000 + C 6.11629 1.25528 10.26103 -0.01837 0.02267 -0.01636 1056.53863 9.61101 551.88947 0.00029 0.00000 0.00000 0.00000 + C 7.50582 1.33336 10.22646 0.04855 -0.02290 0.00343 813.44052 -88.18032 -154.32162 -0.00841 0.00000 0.00000 0.00000 + C 3.10736 2.37205 -0.24852 0.03866 0.00111 0.01101 469.59581 -360.72775 -650.54965 -0.00472 0.00000 0.00000 0.00000 + C 5.94568 2.38154 -0.12405 0.00774 0.03122 -0.01732 65.99171 895.10690 421.90370 -0.00428 0.00000 0.00000 0.00000 + C 3.81736 3.62981 -0.16242 -0.01484 -0.02528 -0.01358 -469.10900 207.84033 -133.09204 0.00728 0.00000 0.00000 0.00000 + C 5.22443 3.62206 -0.22684 0.03283 0.01132 0.03595 664.25111 731.13405 -998.69387 -0.00902 0.00000 0.00000 0.00000 + C 5.41058 2.50131 10.19310 0.00679 0.01057 0.02520 -736.98714 401.42338 -317.69509 0.00499 0.00000 0.00000 0.00000 + C -0.26814 2.57087 10.29452 -0.02528 -0.02474 -0.02673 790.56536 52.68844 653.24670 0.00500 0.00000 0.00000 0.00000 + C 6.10320 3.74734 10.23250 0.01377 -0.00904 -0.02009 50.64055 -1.93162 -188.36690 -0.00759 0.00000 0.00000 0.00000 + C 7.54111 3.77711 10.12679 -0.00189 0.01579 0.02424 -192.10936 306.64953 -265.10801 -0.00317 0.00000 0.00000 0.00000 +32 +time= 261.000 (fs) Energy= -186.54437 (Hartree) Temperature= 401.048 (Given Temp.= 838.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.36996 -0.08434 -0.30235 0.02001 0.00892 0.02681 -543.68624 1004.04561 -435.36310 -0.00829 0.00000 0.00000 0.00000 + C 1.68664 -0.07217 -0.35189 0.00118 0.01382 0.01642 -154.74242 -862.92124 336.74732 0.00953 0.00000 0.00000 0.00000 + C -0.42774 1.18254 -0.25405 -0.00386 -0.04580 -0.01086 -429.71535 -854.28303 -514.35424 0.00206 0.00000 0.00000 0.00000 + C 0.98026 1.15553 -0.31151 0.00616 0.01691 -0.00317 -211.52276 486.20814 -326.89319 -0.00294 0.00000 0.00000 0.00000 + C 1.15565 0.04547 10.29089 0.00058 0.01840 -0.02722 168.30244 275.99608 594.36977 0.00169 0.00000 0.00000 0.00000 + C 4.00089 0.09148 10.17472 -0.05953 -0.00900 0.01747 -156.74739 -1247.27253 -195.44642 -0.00076 0.00000 0.00000 0.00000 + C 1.85760 1.29347 10.28716 -0.01181 -0.00714 -0.00402 723.11908 930.43729 371.74162 -0.00080 0.00000 0.00000 0.00000 + C 3.25297 1.31899 10.23194 0.04517 0.00654 0.00803 49.22764 545.16561 -810.45670 -0.00120 0.00000 0.00000 0.00000 + C 7.38413 2.37907 -0.23187 -0.02355 0.00232 0.00793 -230.97160 244.21978 246.60629 0.01218 0.00000 0.00000 0.00000 + C 1.71024 2.39089 -0.31252 -0.01101 -0.00607 0.00016 -680.90449 -1257.30859 -54.73923 0.00255 0.00000 0.00000 0.00000 + C -0.44148 3.57684 -0.30092 0.02092 0.04731 -0.00870 -22.36998 -806.10014 829.67721 -0.00508 0.00000 0.00000 0.00000 + C 1.00982 3.63541 -0.35440 -0.03140 -0.03566 0.00235 207.66493 -451.36930 154.57501 -0.00297 0.00000 0.00000 0.00000 + C 1.13482 2.51178 10.23296 0.01176 0.00494 0.00770 31.35692 -527.44911 -21.66379 0.00478 0.00000 0.00000 0.00000 + C 4.01442 2.55934 10.30942 -0.05602 -0.01247 -0.02153 -14.03505 148.21587 -303.45474 -0.00518 0.00000 0.00000 0.00000 + C 1.84614 3.73229 10.18407 -0.01051 0.01307 0.02068 -312.62676 -414.54751 482.34533 0.00971 0.00000 0.00000 0.00000 + C 3.22834 3.78670 10.26468 0.06774 -0.01443 -0.01176 1.36803 -281.17562 -207.69493 -0.00469 0.00000 0.00000 0.00000 + C 3.08114 -0.08487 -0.17134 0.03463 0.01421 -0.01265 -535.08817 -440.31636 404.09874 0.00056 0.00000 0.00000 0.00000 + C 5.98418 -0.05637 -0.08730 -0.03083 -0.00801 -0.03024 -791.59309 376.17682 -574.55392 -0.00362 0.00000 0.00000 0.00000 + C 3.85523 1.12994 -0.14660 -0.05042 0.02012 -0.00272 -872.32081 1172.04111 156.64829 -0.00480 0.00000 0.00000 0.00000 + C 5.24102 1.18853 -0.06745 0.02525 -0.03572 -0.00272 203.27300 -328.91940 439.46839 0.01290 0.00000 0.00000 0.00000 + C 5.38108 0.03669 10.22171 0.03377 0.01556 0.00030 733.71312 -47.08891 564.19832 0.01303 0.00000 0.00000 0.00000 + C -0.23729 0.09876 10.13247 -0.04136 -0.00489 0.02044 7.28685 174.87592 -96.27841 -0.00338 0.00000 0.00000 0.00000 + C 6.12592 1.25631 10.26578 -0.02623 0.02471 -0.01762 963.46465 102.37509 475.50609 -0.00382 0.00000 0.00000 0.00000 + C 7.51581 1.33155 10.22508 0.04232 -0.01822 0.00485 998.80226 -180.59482 -137.72869 -0.00488 0.00000 0.00000 0.00000 + C 3.11356 2.36855 -0.25447 0.02446 0.00616 0.01193 620.16171 -350.13097 -594.53926 -0.00246 0.00000 0.00000 0.00000 + C 5.94665 2.39162 -0.12061 0.00533 0.02037 -0.01818 96.59186 1008.04462 343.74235 -0.00478 0.00000 0.00000 0.00000 + C 3.81213 3.63082 -0.16428 -0.00395 -0.02582 -0.01429 -522.08244 100.70872 -186.58000 0.00470 0.00000 0.00000 0.00000 + C 5.23230 3.62971 -0.23519 0.01743 0.00696 0.03796 787.68135 765.24971 -834.56711 -0.00954 0.00000 0.00000 0.00000 + C 5.40361 2.50569 10.19100 0.01882 0.00425 0.02544 -696.77626 438.02698 -209.11480 0.00281 0.00000 0.00000 0.00000 + C -0.26141 2.57038 10.29985 -0.03225 -0.02169 -0.02887 673.61305 -49.61096 532.63694 0.00243 0.00000 0.00000 0.00000 + C 6.10426 3.74695 10.22982 0.01320 -0.00867 -0.01903 106.19692 -38.94397 -267.60606 -0.00310 0.00000 0.00000 0.00000 + C 7.53914 3.78078 10.12518 0.00418 0.00897 0.02523 -196.64098 366.24511 -161.32706 -0.00665 0.00000 0.00000 0.00000 +32 +time= 262.000 (fs) Energy= -186.54772 (Hartree) Temperature= 418.314 (Given Temp.= 837.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.36541 -0.07406 -0.30555 0.02160 -0.00680 0.02726 -454.62069 1027.97412 -319.69968 -0.01059 0.00000 0.00000 0.00000 + C 1.68516 -0.08012 -0.34789 -0.00049 0.02109 0.01555 -147.95648 -795.22250 399.92077 0.00864 0.00000 0.00000 0.00000 + C -0.43214 1.17223 -0.25957 -0.00396 -0.02954 -0.00945 -440.13924 -1031.62222 -552.47406 0.00269 0.00000 0.00000 0.00000 + C 0.97842 1.16102 -0.31487 0.00368 -0.00128 -0.00244 -183.54876 549.52461 -335.80261 -0.00254 0.00000 0.00000 0.00000 + C 1.15733 0.04895 10.29564 0.00169 0.01585 -0.02769 168.52278 348.11130 474.98476 -0.00337 0.00000 0.00000 0.00000 + C 3.99689 0.07880 10.17351 -0.04824 0.00561 0.01747 -399.37252 -1268.42878 -121.21983 -0.00591 0.00000 0.00000 0.00000 + C 1.86426 1.30236 10.29066 -0.01556 -0.01847 -0.00533 665.41249 889.33919 350.48439 0.00108 0.00000 0.00000 0.00000 + C 3.25531 1.32464 10.22427 0.04636 -0.00328 0.00976 234.16427 565.12202 -767.21191 -0.00248 0.00000 0.00000 0.00000 + C 7.38088 2.38158 -0.22911 -0.01960 -0.00485 0.00769 -324.83404 250.67194 276.04780 0.01434 0.00000 0.00000 0.00000 + C 1.70307 2.37822 -0.31306 0.00109 0.00632 -0.00032 -717.54339 -1266.30876 -53.39248 0.00234 0.00000 0.00000 0.00000 + C -0.44084 3.57083 -0.29309 0.01860 0.05750 -0.01108 63.83172 -601.52430 783.42325 -0.00700 0.00000 0.00000 0.00000 + C 1.01058 3.62949 -0.35278 -0.03451 -0.03751 0.00320 76.02233 -592.14975 162.24352 -0.00187 0.00000 0.00000 0.00000 + C 1.13562 2.50677 10.23306 0.01222 0.01334 0.00878 79.23537 -500.45353 10.22518 0.01025 0.00000 0.00000 0.00000 + C 4.01198 2.56029 10.30554 -0.05257 -0.01420 -0.02147 -244.02120 95.12900 -388.07015 -0.00093 0.00000 0.00000 0.00000 + C 1.84263 3.72873 10.18968 -0.00614 0.01863 0.01949 -351.86935 -355.58001 561.16848 0.00706 0.00000 0.00000 0.00000 + C 3.23113 3.78333 10.26215 0.05850 -0.01430 -0.01104 279.62782 -336.87940 -253.40155 -0.00098 0.00000 0.00000 0.00000 + C 3.07728 -0.08864 -0.16787 0.03387 0.02002 -0.01336 -386.04577 -376.33669 347.00807 0.00091 0.00000 0.00000 0.00000 + C 5.97510 -0.05298 -0.09422 -0.01996 -0.00587 -0.02893 -908.24715 338.51384 -691.53549 0.00303 0.00000 0.00000 0.00000 + C 3.84455 1.14234 -0.14516 -0.03311 0.00329 -0.00181 -1068.44811 1239.84402 143.49116 -0.00433 0.00000 0.00000 0.00000 + C 5.24407 1.18381 -0.06323 0.01334 -0.01975 -0.00485 304.42408 -471.49347 422.70365 0.00720 0.00000 0.00000 0.00000 + C 5.38971 0.03686 10.22730 0.02319 0.01654 -0.00144 863.13881 17.42796 558.27061 0.01219 0.00000 0.00000 0.00000 + C -0.23892 0.10028 10.13236 -0.03433 -0.00707 0.02090 -162.74774 152.56010 -11.09108 -0.00027 0.00000 0.00000 0.00000 + C 6.13436 1.25833 10.26975 -0.03136 0.02564 -0.01852 843.45466 202.59843 397.06433 -0.00762 0.00000 0.00000 0.00000 + C 7.52741 1.32902 10.22392 0.03263 -0.01275 0.00610 1159.98687 -253.16680 -116.08604 -0.00124 0.00000 0.00000 0.00000 + C 3.12069 2.36535 -0.25985 0.00807 0.01217 0.01246 712.77273 -320.38952 -538.01305 0.00010 0.00000 0.00000 0.00000 + C 5.94782 2.40241 -0.11797 0.00313 0.00819 -0.01842 117.24768 1078.95095 264.69565 -0.00495 0.00000 0.00000 0.00000 + C 3.80682 3.63075 -0.16671 0.00744 -0.02470 -0.01464 -531.70361 -6.62648 -242.93407 0.00166 0.00000 0.00000 0.00000 + C 5.24080 3.63755 -0.24187 0.00114 0.00171 0.03902 849.27162 784.17354 -668.04272 -0.00965 0.00000 0.00000 0.00000 + C 5.39750 2.51019 10.18998 0.02831 -0.00153 0.02518 -610.63517 449.94013 -101.97914 0.00048 0.00000 0.00000 0.00000 + C -0.25608 2.56899 10.30392 -0.03668 -0.01819 -0.03051 532.57055 -138.10305 407.26020 -0.00025 0.00000 0.00000 0.00000 + C 6.10585 3.74621 10.22640 0.01226 -0.00738 -0.01751 159.05889 -74.06137 -342.40134 0.00175 0.00000 0.00000 0.00000 + C 7.53737 3.78476 10.12462 0.00946 0.00144 0.02577 -177.00946 398.46549 -55.63661 -0.00977 0.00000 0.00000 0.00000 +32 +time= 263.000 (fs) Energy= -186.54854 (Hartree) Temperature= 425.404 (Given Temp.= 836.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.36179 -0.06415 -0.30759 0.02098 -0.02212 0.02720 -361.76205 991.06928 -204.69993 -0.01214 0.00000 0.00000 0.00000 + C 1.68367 -0.08713 -0.34329 -0.00179 0.02583 0.01446 -148.69647 -701.50509 460.49784 0.00708 0.00000 0.00000 0.00000 + C -0.43667 1.16078 -0.26544 -0.00340 -0.01095 -0.00770 -452.63867 -1144.27330 -586.56296 0.00361 0.00000 0.00000 0.00000 + C 0.97675 1.16642 -0.31830 0.00041 -0.01996 -0.00161 -166.81067 539.48503 -342.91244 -0.00158 0.00000 0.00000 0.00000 + C 1.15907 0.05306 10.29921 0.00195 0.01253 -0.02771 174.00674 410.35952 356.88744 -0.00805 0.00000 0.00000 0.00000 + C 3.99095 0.06645 10.17303 -0.03278 0.01991 0.01723 -594.51416 -1234.32806 -48.24604 -0.01051 0.00000 0.00000 0.00000 + C 1.87021 1.31042 10.29392 -0.01727 -0.02831 -0.00670 595.58402 805.61922 325.53938 0.00272 0.00000 0.00000 0.00000 + C 3.25954 1.33011 10.21707 0.04311 -0.01320 0.01142 422.97312 546.73883 -720.34973 -0.00357 0.00000 0.00000 0.00000 + C 7.37685 2.38386 -0.22605 -0.01413 -0.01055 0.00694 -402.72295 228.55648 305.33809 0.01535 0.00000 0.00000 0.00000 + C 1.69600 2.36593 -0.31360 0.01279 0.01914 -0.00081 -706.86334 -1229.28579 -54.24164 0.00214 0.00000 0.00000 0.00000 + C -0.43944 3.56723 -0.28578 0.01500 0.06297 -0.01301 139.81616 -359.58024 731.05261 -0.00858 0.00000 0.00000 0.00000 + C 1.00992 3.62208 -0.35104 -0.03533 -0.03610 0.00398 -66.69304 -741.41540 174.03383 -0.00110 0.00000 0.00000 0.00000 + C 1.13690 2.50236 10.23353 0.01130 0.02129 0.00975 128.82100 -441.17017 46.30292 0.01525 0.00000 0.00000 0.00000 + C 4.00739 2.56065 10.30081 -0.04428 -0.01556 -0.02114 -458.34012 35.87753 -473.08317 0.00309 0.00000 0.00000 0.00000 + C 1.83888 3.72597 10.19605 -0.00021 0.02362 0.01796 -374.10559 -275.76990 636.56005 0.00393 0.00000 0.00000 0.00000 + C 3.23631 3.77941 10.25918 0.04474 -0.01389 -0.01009 518.01393 -392.79176 -296.60994 0.00287 0.00000 0.00000 0.00000 + C 3.07485 -0.09154 -0.16498 0.03111 0.02431 -0.01394 -243.26435 -290.63828 289.01328 0.00104 0.00000 0.00000 0.00000 + C 5.96527 -0.04987 -0.10226 -0.00752 -0.00352 -0.02704 -982.55473 311.43907 -804.59056 0.00931 0.00000 0.00000 0.00000 + C 3.83259 1.15477 -0.14381 -0.01324 -0.01482 -0.00050 -1195.47525 1242.64902 134.82636 -0.00326 0.00000 0.00000 0.00000 + C 5.24763 1.17832 -0.05924 0.00028 -0.00278 -0.00709 356.70576 -548.68127 399.09718 0.00107 0.00000 0.00000 0.00000 + C 5.39922 0.03772 10.23277 0.01109 0.01681 -0.00335 951.11059 85.38166 547.50940 0.01052 0.00000 0.00000 0.00000 + C -0.24194 0.10150 10.13311 -0.02525 -0.00946 0.02120 -302.67069 122.15409 75.06751 0.00287 0.00000 0.00000 0.00000 + C 6.14143 1.26140 10.27293 -0.03376 0.02542 -0.01909 707.04416 306.41804 317.38330 -0.01103 0.00000 0.00000 0.00000 + C 7.54025 1.32599 10.22302 0.01995 -0.00666 0.00712 1284.25618 -303.46103 -89.93594 0.00241 0.00000 0.00000 0.00000 + C 3.12809 2.36267 -0.26467 -0.00924 0.01907 0.01255 739.80860 -267.50357 -482.02723 0.00294 0.00000 0.00000 0.00000 + C 5.94911 2.41345 -0.11610 0.00117 -0.00435 -0.01813 129.09165 1103.33519 186.58964 -0.00485 0.00000 0.00000 0.00000 + C 3.80185 3.62967 -0.16972 0.01831 -0.02182 -0.01458 -496.45877 -108.23803 -301.06116 -0.00169 0.00000 0.00000 0.00000 + C 5.24926 3.64540 -0.24688 -0.01501 -0.00438 0.03915 846.60294 784.40674 -501.58704 -0.00934 0.00000 0.00000 0.00000 + C 5.39261 2.51459 10.19001 0.03473 -0.00658 0.02445 -488.81721 439.76491 2.57059 -0.00195 0.00000 0.00000 0.00000 + C -0.25231 2.56688 10.30670 -0.03824 -0.01445 -0.03155 376.92303 -211.78121 278.15343 -0.00283 0.00000 0.00000 0.00000 + C 6.10793 3.74517 10.22228 0.01105 -0.00525 -0.01556 208.15353 -103.77908 -411.48811 0.00670 0.00000 0.00000 0.00000 + C 7.53601 3.78877 10.12513 0.01361 -0.00629 0.02587 -136.52337 400.94755 50.97303 -0.01242 0.00000 0.00000 0.00000 +32 +time= 264.000 (fs) Energy= -186.54637 (Hartree) Temperature= 417.053 (Given Temp.= 835.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35906 -0.05520 -0.30851 0.01842 -0.03659 0.02663 -273.52166 895.13646 -91.48838 -0.01286 0.00000 0.00000 0.00000 + C 1.68212 -0.09305 -0.33811 -0.00274 0.02780 0.01319 -155.38683 -591.63270 517.99250 0.00500 0.00000 0.00000 0.00000 + C -0.44131 1.14894 -0.27159 -0.00189 0.00870 -0.00567 -464.53671 -1183.99534 -615.49773 0.00488 0.00000 0.00000 0.00000 + C 0.97511 1.17096 -0.32178 -0.00323 -0.03771 -0.00071 -164.32356 454.62405 -347.89024 -0.00036 0.00000 0.00000 0.00000 + C 1.16089 0.05766 10.30162 0.00147 0.00863 -0.02723 181.22465 460.12061 240.94904 -0.01214 0.00000 0.00000 0.00000 + C 3.98368 0.05499 10.17326 -0.01479 0.03351 0.01678 -726.93248 -1146.35436 23.08471 -0.01438 0.00000 0.00000 0.00000 + C 1.87543 1.31727 10.29688 -0.01714 -0.03613 -0.00814 521.52229 685.06037 296.40355 0.00396 0.00000 0.00000 0.00000 + C 3.26552 1.33500 10.21037 0.03581 -0.02301 0.01298 598.76629 489.70759 -669.79989 -0.00439 0.00000 0.00000 0.00000 + C 7.37226 2.38570 -0.22273 -0.00754 -0.01406 0.00573 -459.12165 183.97339 332.55113 0.01522 0.00000 0.00000 0.00000 + C 1.68949 2.35448 -0.31417 0.02304 0.03131 -0.00127 -650.79508 -1144.52753 -57.28599 0.00196 0.00000 0.00000 0.00000 + C -0.43743 3.56625 -0.27904 0.00999 0.06358 -0.01443 201.02584 -98.13164 673.95475 -0.00990 0.00000 0.00000 0.00000 + C 1.00780 3.61321 -0.34914 -0.03380 -0.03131 0.00469 -212.11503 -886.79776 189.66388 -0.00065 0.00000 0.00000 0.00000 + C 1.13865 2.49885 10.23439 0.00924 0.02823 0.01059 174.81484 -351.25504 86.33882 0.01946 0.00000 0.00000 0.00000 + C 4.00101 2.56037 10.29523 -0.03164 -0.01655 -0.02046 -638.82047 -28.47182 -558.01217 0.00678 0.00000 0.00000 0.00000 + C 1.83515 3.72420 10.20313 0.00657 0.02765 0.01612 -373.22592 -177.03358 707.67577 0.00064 0.00000 0.00000 0.00000 + C 3.24332 3.77492 10.25582 0.02778 -0.01305 -0.00891 700.07783 -448.20671 -336.77495 0.00665 0.00000 0.00000 0.00000 + C 3.07371 -0.09343 -0.16268 0.02686 0.02698 -0.01450 -113.80928 -188.96670 230.19145 0.00084 0.00000 0.00000 0.00000 + C 5.95518 -0.04691 -0.11138 0.00569 -0.00120 -0.02458 -1008.94021 295.47375 -912.28701 0.01494 0.00000 0.00000 0.00000 + C 3.82015 1.16652 -0.14249 0.00728 -0.03323 0.00100 -1244.46275 1175.66870 132.18270 -0.00167 0.00000 0.00000 0.00000 + C 5.25119 1.17275 -0.05556 -0.01276 0.01414 -0.00930 356.15701 -557.52006 368.01101 -0.00504 0.00000 0.00000 0.00000 + C 5.40914 0.03926 10.23808 -0.00134 0.01634 -0.00537 992.32476 154.31143 531.12201 0.00824 0.00000 0.00000 0.00000 + C -0.24600 0.10233 10.13473 -0.01464 -0.01201 0.02133 -405.41987 82.56822 162.20787 0.00583 0.00000 0.00000 0.00000 + C 6.14707 1.26549 10.27530 -0.03379 0.02407 -0.01926 564.45030 409.82625 237.18268 -0.01402 0.00000 0.00000 0.00000 + C 7.55385 1.32269 10.22242 0.00503 -0.00023 0.00792 1360.45800 -329.46942 -60.09079 0.00596 0.00000 0.00000 0.00000 + C 3.13507 2.36080 -0.26894 -0.02613 0.02631 0.01224 698.16053 -187.57912 -427.93791 0.00598 0.00000 0.00000 0.00000 + C 5.95045 2.42425 -0.11499 -0.00053 -0.01646 -0.01737 133.31325 1080.17846 110.96659 -0.00458 0.00000 0.00000 0.00000 + C 3.79767 3.62769 -0.17332 0.02774 -0.01725 -0.01410 -418.60639 -197.72810 -359.72783 -0.00513 0.00000 0.00000 0.00000 + C 5.25707 3.65302 -0.25026 -0.03003 -0.01112 0.03838 780.66113 762.64006 -337.66982 -0.00863 0.00000 0.00000 0.00000 + C 5.38918 2.51870 10.19104 0.03798 -0.01084 0.02327 -343.27930 410.56091 103.42902 -0.00443 0.00000 0.00000 0.00000 + C -0.25014 2.56417 10.30817 -0.03687 -0.01050 -0.03203 217.39140 -270.37984 146.74769 -0.00508 0.00000 0.00000 0.00000 + C 6.11046 3.74392 10.21755 0.00958 -0.00228 -0.01326 252.72093 -124.91160 -473.69208 0.01146 0.00000 0.00000 0.00000 + C 7.53521 3.79250 10.12671 0.01646 -0.01386 0.02548 -79.77184 373.11107 157.49961 -0.01452 0.00000 0.00000 0.00000 +32 +time= 265.000 (fs) Energy= -186.54157 (Hartree) Temperature= 392.857 (Given Temp.= 834.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35709 -0.04777 -0.30832 0.01445 -0.04956 0.02554 -197.20996 743.28680 18.69344 -0.01275 0.00000 0.00000 0.00000 + C 1.68045 -0.09781 -0.33238 -0.00337 0.02714 0.01168 -166.60833 -476.30971 572.18689 0.00259 0.00000 0.00000 0.00000 + C -0.44603 1.13747 -0.27798 0.00058 0.02807 -0.00346 -472.04680 -1147.17603 -638.46808 0.00648 0.00000 0.00000 0.00000 + C 0.97333 1.17395 -0.32528 -0.00663 -0.05296 0.00025 -177.56891 298.48595 -350.55689 0.00082 0.00000 0.00000 0.00000 + C 1.16276 0.06261 10.30290 0.00040 0.00438 -0.02626 187.17681 495.47052 128.26312 -0.01546 0.00000 0.00000 0.00000 + C 3.97580 0.04492 10.17418 0.00404 0.04572 0.01611 -787.56376 -1007.01244 92.44931 -0.01748 0.00000 0.00000 0.00000 + C 1.87993 1.32262 10.29951 -0.01566 -0.04154 -0.00966 450.31604 535.26519 262.60371 0.00468 0.00000 0.00000 0.00000 + C 3.27299 1.33895 10.20421 0.02519 -0.03246 0.01446 746.34843 394.27088 -615.64194 -0.00483 0.00000 0.00000 0.00000 + C 7.36736 2.38696 -0.21917 -0.00027 -0.01515 0.00410 -489.98684 125.74915 356.01424 0.01404 0.00000 0.00000 0.00000 + C 1.68394 2.34434 -0.31480 0.03105 0.04170 -0.00171 -555.14247 -1014.29670 -62.45136 0.00172 0.00000 0.00000 0.00000 + C -0.43501 3.56790 -0.27290 0.00359 0.05965 -0.01534 242.15158 164.73994 613.86778 -0.01099 0.00000 0.00000 0.00000 + C 1.00428 3.60305 -0.34705 -0.03003 -0.02345 0.00528 -351.68663 -1015.56949 208.96316 -0.00033 0.00000 0.00000 0.00000 + C 1.14078 2.49651 10.23569 0.00637 0.03365 0.01129 212.87208 -234.32569 130.08698 0.02258 0.00000 0.00000 0.00000 + C 3.99331 2.55940 10.28880 -0.01556 -0.01713 -0.01945 -769.14829 -96.83892 -642.16438 0.01008 0.00000 0.00000 0.00000 + C 1.83169 3.72358 10.21086 0.01349 0.03049 0.01391 -345.83578 -62.62487 773.83518 -0.00250 0.00000 0.00000 0.00000 + C 3.25146 3.76991 10.25208 0.00916 -0.01140 -0.00751 814.38093 -501.80240 -373.34097 0.01014 0.00000 0.00000 0.00000 + C 3.07368 -0.09421 -0.16098 0.02177 0.02789 -0.01494 -2.70995 -77.29666 170.11432 0.00034 0.00000 0.00000 0.00000 + C 5.94533 -0.04401 -0.12152 0.01848 0.00092 -0.02166 -984.73584 290.34393 -1013.20471 0.01966 0.00000 0.00000 0.00000 + C 3.80801 1.17690 -0.14113 0.02652 -0.05036 0.00249 -1213.51092 1037.50311 136.25093 0.00022 0.00000 0.00000 0.00000 + C 5.25423 1.16776 -0.05226 -0.02455 0.02973 -0.01143 303.17467 -498.68233 329.34122 -0.01074 0.00000 0.00000 0.00000 + C 5.41900 0.04148 10.24317 -0.01298 0.01514 -0.00741 986.09413 221.74634 508.60036 0.00556 0.00000 0.00000 0.00000 + C -0.25065 0.10266 10.13723 -0.00316 -0.01455 0.02125 -465.64647 32.87416 250.27656 0.00841 0.00000 0.00000 0.00000 + C 6.15132 1.27058 10.27687 -0.03188 0.02165 -0.01905 424.38031 509.02732 157.46483 -0.01652 0.00000 0.00000 0.00000 + C 7.56766 1.31939 10.22215 -0.01115 0.00614 0.00843 1380.28434 -330.15595 -27.28918 0.00930 0.00000 0.00000 0.00000 + C 3.14096 2.36001 -0.27271 -0.04124 0.03284 0.01168 589.67196 -78.69814 -377.00324 0.00906 0.00000 0.00000 0.00000 + C 5.95176 2.43436 -0.11460 -0.00208 -0.02735 -0.01620 131.03001 1011.42267 39.13650 -0.00416 0.00000 0.00000 0.00000 + C 3.79463 3.62501 -0.17750 0.03512 -0.01116 -0.01321 -303.65269 -268.84313 -417.71383 -0.00839 0.00000 0.00000 0.00000 + C 5.26363 3.66019 -0.25205 -0.04305 -0.01807 0.03683 655.98914 716.14973 -178.75926 -0.00755 0.00000 0.00000 0.00000 + C 5.38732 2.52235 10.19304 0.03829 -0.01410 0.02157 -186.05989 365.50791 199.55648 -0.00689 0.00000 0.00000 0.00000 + C -0.24949 2.56104 10.30831 -0.03275 -0.00642 -0.03188 64.83172 -313.54476 14.31533 -0.00680 0.00000 0.00000 0.00000 + C 6.11338 3.74258 10.21227 0.00794 0.00126 -0.01064 292.11853 -134.23675 -528.14768 0.01573 0.00000 0.00000 0.00000 + C 7.53509 3.79566 10.12933 0.01794 -0.02082 0.02462 -11.70714 315.57035 262.72115 -0.01601 0.00000 0.00000 0.00000 +32 +time= 266.000 (fs) Energy= -186.53544 (Hartree) Temperature= 358.216 (Given Temp.= 833.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35571 -0.04236 -0.30707 0.00971 -0.06011 0.02394 -138.06997 540.66924 124.60306 -0.01185 0.00000 0.00000 0.00000 + C 1.67864 -0.10147 -0.32616 -0.00368 0.02423 0.00995 -181.14024 -365.56157 622.63919 0.00008 0.00000 0.00000 0.00000 + C -0.45075 1.12712 -0.28453 0.00368 0.04569 -0.00116 -471.31442 -1034.98867 -655.01624 0.00819 0.00000 0.00000 0.00000 + C 0.97128 1.17475 -0.32879 -0.00899 -0.06421 0.00126 -205.64930 80.20139 -350.73828 0.00171 0.00000 0.00000 0.00000 + C 1.16465 0.06777 10.30310 -0.00105 0.00005 -0.02483 189.50656 515.40054 20.01346 -0.01782 0.00000 0.00000 0.00000 + C 3.96807 0.03671 10.17578 0.02222 0.05565 0.01523 -773.62981 -821.20361 159.53376 -0.01977 0.00000 0.00000 0.00000 + C 1.88380 1.32627 10.30174 -0.01345 -0.04418 -0.01125 387.05481 365.12438 223.57976 0.00480 0.00000 0.00000 0.00000 + C 3.28152 1.34156 10.19864 0.01239 -0.04116 0.01583 853.33628 261.24173 -557.88085 -0.00473 0.00000 0.00000 0.00000 + C 7.36244 2.38759 -0.21543 0.00715 -0.01407 0.00213 -492.85625 63.44327 374.29123 0.01202 0.00000 0.00000 0.00000 + C 1.67965 2.33589 -0.31549 0.03614 0.04904 -0.00208 -428.49397 -845.14864 -69.72059 0.00143 0.00000 0.00000 0.00000 + C -0.43243 3.57202 -0.26737 -0.00395 0.05184 -0.01573 257.89242 412.38737 552.55880 -0.01180 0.00000 0.00000 0.00000 + C 0.99951 3.59189 -0.34474 -0.02431 -0.01307 0.00577 -477.31363 -1116.30524 231.60421 0.00007 0.00000 0.00000 0.00000 + C 1.14318 2.49555 10.23747 0.00316 0.03714 0.01185 239.99997 -95.77425 177.36174 0.02442 0.00000 0.00000 0.00000 + C 3.98495 2.55772 10.28155 0.00261 -0.01726 -0.01808 -836.32643 -168.12280 -724.97774 0.01293 0.00000 0.00000 0.00000 + C 1.82878 3.72421 10.21921 0.01996 0.03189 0.01138 -291.19030 63.44696 834.22489 -0.00520 0.00000 0.00000 0.00000 + C 3.26001 3.76440 10.24803 -0.00932 -0.00853 -0.00594 855.21409 -550.79160 -405.74626 0.01310 0.00000 0.00000 0.00000 + C 3.07456 -0.09383 -0.15989 0.01638 0.02701 -0.01523 87.43366 37.96140 108.88021 -0.00038 0.00000 0.00000 0.00000 + C 5.93622 -0.04106 -0.13258 0.02982 0.00262 -0.01833 -911.69008 295.20116 -1106.48414 0.02320 0.00000 0.00000 0.00000 + C 3.79693 1.18523 -0.13966 0.04280 -0.06414 0.00372 -1107.97787 832.62865 147.08129 0.00210 0.00000 0.00000 0.00000 + C 5.25625 1.16399 -0.04943 -0.03417 0.04280 -0.01342 202.56299 -377.31367 283.20463 -0.01571 0.00000 0.00000 0.00000 + C 5.42836 0.04433 10.24797 -0.02308 0.01336 -0.00944 935.81596 285.26912 479.75291 0.00268 0.00000 0.00000 0.00000 + C -0.25546 0.10239 10.14063 0.00832 -0.01685 0.02099 -480.39960 -27.26931 339.23328 0.01041 0.00000 0.00000 0.00000 + C 6.15426 1.27659 10.27766 -0.02852 0.01819 -0.01846 293.83427 600.53404 79.16904 -0.01841 0.00000 0.00000 0.00000 + C 7.58105 1.31633 10.22222 -0.02755 0.01190 0.00863 1338.99002 -305.87130 7.55454 0.01227 0.00000 0.00000 0.00000 + C 3.14517 2.36058 -0.27601 -0.05329 0.03734 0.01105 420.94129 57.03794 -329.92672 0.01180 0.00000 0.00000 0.00000 + C 5.95299 2.44338 -0.11488 -0.00375 -0.03647 -0.01476 122.86907 901.74806 -27.78083 -0.00356 0.00000 0.00000 0.00000 + C 3.79304 3.62185 -0.18224 0.03991 -0.00393 -0.01193 -159.28745 -316.01670 -473.85387 -0.01115 0.00000 0.00000 0.00000 + C 5.26843 3.66663 -0.25232 -0.05320 -0.02466 0.03467 480.02316 643.87560 -26.81523 -0.00616 0.00000 0.00000 0.00000 + C 5.38704 2.52544 10.19594 0.03612 -0.01629 0.01942 -28.12792 308.43352 289.65717 -0.00919 0.00000 0.00000 0.00000 + C -0.25019 2.55763 10.30714 -0.02629 -0.00226 -0.03108 -70.59956 -341.23061 -117.62739 -0.00782 0.00000 0.00000 0.00000 + C 6.11664 3.74128 10.20653 0.00617 0.00522 -0.00769 326.04966 -129.46619 -574.05516 0.01919 0.00000 0.00000 0.00000 + C 7.53572 3.79796 10.13299 0.01806 -0.02683 0.02331 62.54259 230.45978 365.68013 -0.01687 0.00000 0.00000 0.00000 +32 +time= 267.000 (fs) Energy= -186.52983 (Hartree) Temperature= 323.481 (Given Temp.= 832.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35472 -0.03941 -0.30482 0.00496 -0.06710 0.02191 -98.86290 295.51729 225.03778 -0.01029 0.00000 0.00000 0.00000 + C 1.67666 -0.10415 -0.31947 -0.00369 0.01966 0.00799 -197.89941 -267.93680 669.05418 -0.00230 0.00000 0.00000 0.00000 + C -0.45534 1.11858 -0.29118 0.00681 0.05999 0.00113 -459.85055 -853.72976 -665.11312 0.00975 0.00000 0.00000 0.00000 + C 0.96883 1.17289 -0.33228 -0.00971 -0.07014 0.00237 -244.64788 -185.68476 -348.31896 0.00215 0.00000 0.00000 0.00000 + C 1.16652 0.07296 10.30227 -0.00271 -0.00418 -0.02290 186.68125 519.82100 -82.85570 -0.01910 0.00000 0.00000 0.00000 + C 3.96119 0.03074 10.17802 0.03842 0.06228 0.01421 -687.65935 -596.86255 224.10815 -0.02131 0.00000 0.00000 0.00000 + C 1.88714 1.32812 10.30353 -0.01113 -0.04390 -0.01279 334.34796 184.69094 178.72018 0.00429 0.00000 0.00000 0.00000 + C 3.29064 1.34248 10.19367 -0.00139 -0.04847 0.01707 911.71371 92.52125 -496.64582 -0.00397 0.00000 0.00000 0.00000 + C 7.35776 2.38765 -0.21156 0.01421 -0.01127 -0.00010 -467.20087 5.56109 386.20425 0.00945 0.00000 0.00000 0.00000 + C 1.67683 2.32941 -0.31628 0.03780 0.05241 -0.00237 -281.95858 -648.43406 -78.87918 0.00107 0.00000 0.00000 0.00000 + C -0.43000 3.57833 -0.26246 -0.01212 0.04094 -0.01566 243.58761 630.94009 491.78893 -0.01219 0.00000 0.00000 0.00000 + C 0.99368 3.58009 -0.34216 -0.01703 -0.00096 0.00612 -582.10312 -1179.63692 257.45871 0.00076 0.00000 0.00000 0.00000 + C 1.14573 2.49612 10.23975 0.00009 0.03827 0.01223 255.05741 57.61325 228.03629 0.02484 0.00000 0.00000 0.00000 + C 3.97663 2.55531 10.27350 0.02120 -0.01688 -0.01638 -832.29031 -241.13122 -805.90653 0.01527 0.00000 0.00000 0.00000 + C 1.82667 3.72618 10.22809 0.02551 0.03173 0.00852 -210.71486 196.36764 888.26490 -0.00721 0.00000 0.00000 0.00000 + C 3.26825 3.75849 10.24369 -0.02605 -0.00423 -0.00423 823.48691 -590.68373 -433.65299 0.01526 0.00000 0.00000 0.00000 + C 3.07612 -0.09232 -0.15942 0.01117 0.02445 -0.01533 156.12242 150.41971 46.59293 -0.00119 0.00000 0.00000 0.00000 + C 5.92826 -0.03797 -0.14450 0.03872 0.00370 -0.01459 -795.28889 308.46738 -1191.52260 0.02535 0.00000 0.00000 0.00000 + C 3.78754 1.19096 -0.13802 0.05477 -0.07265 0.00444 -939.32639 573.12445 163.76830 0.00366 0.00000 0.00000 0.00000 + C 5.25687 1.16196 -0.04713 -0.04089 0.05230 -0.01533 62.36878 -202.69433 229.84513 -0.01963 0.00000 0.00000 0.00000 + C 5.43684 0.04776 10.25241 -0.03128 0.01110 -0.01141 847.60105 343.06305 444.48390 -0.00026 0.00000 0.00000 0.00000 + C -0.25996 0.10141 10.14492 0.01902 -0.01844 0.02049 -449.78479 -97.42171 429.16731 0.01166 0.00000 0.00000 0.00000 + C 6.15603 1.28340 10.27770 -0.02419 0.01374 -0.01750 177.83828 680.94770 3.19510 -0.01960 0.00000 0.00000 0.00000 + C 7.59340 1.31374 10.22266 -0.04303 0.01648 0.00849 1235.51092 -258.93973 43.47551 0.01473 0.00000 0.00000 0.00000 + C 3.14720 2.36271 -0.27888 -0.06114 0.03833 0.01065 203.14817 212.50467 -286.69466 0.01379 0.00000 0.00000 0.00000 + C 5.95407 2.45096 -0.11577 -0.00565 -0.04346 -0.01310 108.31251 757.66343 -89.25061 -0.00280 0.00000 0.00000 0.00000 + C 3.79309 3.61850 -0.18751 0.04184 0.00397 -0.01026 5.11322 -334.88094 -527.19099 -0.01305 0.00000 0.00000 0.00000 + C 5.27106 3.67209 -0.25115 -0.05986 -0.03024 0.03205 263.07916 546.74074 116.91369 -0.00453 0.00000 0.00000 0.00000 + C 5.38826 2.52787 10.19966 0.03214 -0.01724 0.01678 121.59561 243.33705 372.68080 -0.01113 0.00000 0.00000 0.00000 + C -0.25200 2.55409 10.30466 -0.01802 0.00190 -0.02965 -180.31381 -353.36386 -247.58029 -0.00802 0.00000 0.00000 0.00000 + C 6.12019 3.74020 10.20042 0.00428 0.00934 -0.00450 354.30859 -108.85205 -610.62214 0.02162 0.00000 0.00000 0.00000 + C 7.53710 3.79917 10.13765 0.01695 -0.03152 0.02157 138.02812 120.95168 465.43752 -0.01706 0.00000 0.00000 0.00000 +32 +time= 268.000 (fs) Energy= -186.52663 (Hartree) Temperature= 301.178 (Given Temp.= 831.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35392 -0.03921 -0.30163 0.00093 -0.06931 0.01947 -79.51821 20.14792 319.14331 -0.00826 0.00000 0.00000 0.00000 + C 1.67450 -0.10604 -0.31236 -0.00341 0.01399 0.00581 -215.85319 -189.59166 711.01457 -0.00434 0.00000 0.00000 0.00000 + C -0.45972 1.11243 -0.29787 0.00929 0.06959 0.00339 -437.48767 -615.19913 -669.04897 0.01080 0.00000 0.00000 0.00000 + C 0.96595 1.16809 -0.33570 -0.00845 -0.07005 0.00355 -288.24240 -479.99443 -342.96419 0.00209 0.00000 0.00000 0.00000 + C 1.16830 0.07806 10.30048 -0.00441 -0.00809 -0.02054 177.85267 509.22325 -179.21980 -0.01920 0.00000 0.00000 0.00000 + C 3.95582 0.02729 10.18088 0.05167 0.06470 0.01310 -536.73063 -345.44772 286.18923 -0.02215 0.00000 0.00000 0.00000 + C 1.89007 1.32816 10.30481 -0.00924 -0.04070 -0.01426 292.38410 4.43754 127.84069 0.00316 0.00000 0.00000 0.00000 + C 3.29982 1.34140 10.18935 -0.01494 -0.05370 0.01815 917.80523 -107.96742 -432.05620 -0.00249 0.00000 0.00000 0.00000 + C 7.35362 2.38724 -0.20765 0.02031 -0.00736 -0.00249 -414.13745 -41.26826 390.84440 0.00661 0.00000 0.00000 0.00000 + C 1.67555 2.32502 -0.31718 0.03593 0.05132 -0.00259 -128.34347 -438.74862 -89.77315 0.00064 0.00000 0.00000 0.00000 + C -0.42803 3.58643 -0.25813 -0.02024 0.02790 -0.01516 196.30576 809.55549 433.03213 -0.01202 0.00000 0.00000 0.00000 + C 0.98708 3.56810 -0.33930 -0.00879 0.01194 0.00635 -660.57538 -1199.01120 286.30298 0.00184 0.00000 0.00000 0.00000 + C 1.14832 2.49830 10.24256 -0.00230 0.03708 0.01242 258.76550 217.61551 281.89854 0.02380 0.00000 0.00000 0.00000 + C 3.96908 2.55216 10.26465 0.03852 -0.01605 -0.01435 -754.90194 -314.51526 -884.57432 0.01699 0.00000 0.00000 0.00000 + C 1.82560 3.72949 10.23744 0.02980 0.02988 0.00538 -107.29724 330.98205 935.29414 -0.00833 0.00000 0.00000 0.00000 + C 3.27550 3.75233 10.23912 -0.03951 0.00172 -0.00244 725.81226 -615.96082 -456.89953 0.01635 0.00000 0.00000 0.00000 + C 3.07816 -0.08978 -0.15959 0.00649 0.02029 -0.01521 204.64198 254.12926 -16.60077 -0.00195 0.00000 0.00000 0.00000 + C 5.92182 -0.03470 -0.15717 0.04431 0.00396 -0.01042 -644.53147 327.88386 -1267.73487 0.02594 0.00000 0.00000 0.00000 + C 3.78030 1.19374 -0.13618 0.06161 -0.07435 0.00436 -723.64596 278.26918 184.39567 0.00467 0.00000 0.00000 0.00000 + C 5.25581 1.16209 -0.04544 -0.04418 0.05740 -0.01722 -106.98219 12.33250 169.03726 -0.02234 0.00000 0.00000 0.00000 + C 5.44412 0.05170 10.25644 -0.03734 0.00857 -0.01329 728.47086 393.74388 402.80228 -0.00315 0.00000 0.00000 0.00000 + C -0.26372 0.09966 10.15012 0.02803 -0.01888 0.01975 -376.49107 -175.41759 520.02528 0.01202 0.00000 0.00000 0.00000 + C 6.15683 1.29087 10.27700 -0.01924 0.00835 -0.01616 79.47864 747.03033 -69.57344 -0.01997 0.00000 0.00000 0.00000 + C 7.60413 1.31181 10.22345 -0.05656 0.01925 0.00800 1072.55267 -193.71288 79.39357 0.01653 0.00000 0.00000 0.00000 + C 3.14672 2.36645 -0.28134 -0.06405 0.03489 0.01064 -48.63405 374.78173 -246.10284 0.01471 0.00000 0.00000 0.00000 + C 5.95493 2.45682 -0.11722 -0.00790 -0.04804 -0.01130 86.20407 586.67293 -144.92741 -0.00188 0.00000 0.00000 0.00000 + C 3.79488 3.61527 -0.19328 0.04067 0.01189 -0.00825 179.30274 -322.72127 -576.73744 -0.01383 0.00000 0.00000 0.00000 + C 5.27123 3.67637 -0.24863 -0.06238 -0.03413 0.02907 17.41653 428.01422 251.82502 -0.00270 0.00000 0.00000 0.00000 + C 5.39083 2.52962 10.20414 0.02688 -0.01685 0.01365 256.92425 174.79444 447.39840 -0.01252 0.00000 0.00000 0.00000 + C -0.25457 2.55059 10.30092 -0.00862 0.00591 -0.02757 -257.66285 -350.05524 -374.19952 -0.00731 0.00000 0.00000 0.00000 + C 6.12395 3.73948 10.19405 0.00227 0.01333 -0.00108 376.75370 -71.37470 -637.28448 0.02283 0.00000 0.00000 0.00000 + C 7.53920 3.79908 10.14326 0.01484 -0.03455 0.01941 210.36422 -8.62788 561.25946 -0.01656 0.00000 0.00000 0.00000 +32 +time= 269.000 (fs) Energy= -186.52703 (Hartree) Temperature= 302.175 (Given Temp.= 830.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35315 -0.04189 -0.29757 -0.00194 -0.06576 0.01668 -77.09706 -268.63276 406.14827 -0.00593 0.00000 0.00000 0.00000 + C 1.67216 -0.10739 -0.30488 -0.00270 0.00765 0.00345 -234.00348 -134.64928 748.11831 -0.00589 0.00000 0.00000 0.00000 + C -0.46379 1.10907 -0.30454 0.01059 0.07341 0.00562 -406.65142 -336.00565 -667.08216 0.01104 0.00000 0.00000 0.00000 + C 0.96266 1.16028 -0.33905 -0.00531 -0.06387 0.00476 -328.70699 -780.92183 -334.39289 0.00165 0.00000 0.00000 0.00000 + C 1.16993 0.08290 10.29780 -0.00602 -0.01158 -0.01777 162.69366 484.70680 -268.18280 -0.01806 0.00000 0.00000 0.00000 + C 3.95251 0.02647 10.18434 0.06142 0.06229 0.01183 -330.87805 -81.77153 345.99486 -0.02231 0.00000 0.00000 0.00000 + C 1.89266 1.32651 10.30552 -0.00805 -0.03479 -0.01557 259.11818 -165.28280 70.64476 0.00149 0.00000 0.00000 0.00000 + C 3.30854 1.33807 10.18571 -0.02713 -0.05594 0.01905 872.11050 -333.95144 -364.20250 -0.00026 0.00000 0.00000 0.00000 + C 7.35025 2.38651 -0.20378 0.02495 -0.00296 -0.00496 -336.90149 -72.72411 387.51693 0.00374 0.00000 0.00000 0.00000 + C 1.67574 2.32269 -0.31820 0.03068 0.04602 -0.00273 19.24352 -232.59680 -102.24510 0.00018 0.00000 0.00000 0.00000 + C -0.42688 3.59583 -0.25435 -0.02744 0.01349 -0.01431 115.44188 940.65080 377.63190 -0.01112 0.00000 0.00000 0.00000 + C 0.97999 3.55639 -0.33612 -0.00026 0.02481 0.00646 -709.23971 -1170.92905 317.97723 0.00324 0.00000 0.00000 0.00000 + C 1.15086 2.50206 10.24595 -0.00380 0.03357 0.01233 253.88479 376.28040 338.81504 0.02136 0.00000 0.00000 0.00000 + C 3.96300 2.54829 10.25504 0.05299 -0.01473 -0.01208 -607.88557 -387.15430 -960.50644 0.01790 0.00000 0.00000 0.00000 + C 1.82575 3.73410 10.24719 0.03261 0.02645 0.00205 15.07730 461.67196 974.68939 -0.00844 0.00000 0.00000 0.00000 + C 3.28125 3.74613 10.23437 -0.04861 0.00901 -0.00061 574.13485 -619.94855 -475.39056 0.01621 0.00000 0.00000 0.00000 + C 3.08052 -0.08635 -0.16039 0.00258 0.01481 -0.01488 235.41843 343.39564 -80.38277 -0.00259 0.00000 0.00000 0.00000 + C 5.91711 -0.03119 -0.17052 0.04604 0.00329 -0.00578 -471.37313 350.35845 -1334.21419 0.02487 0.00000 0.00000 0.00000 + C 3.77551 1.19347 -0.13412 0.06311 -0.06873 0.00341 -479.72409 -26.85888 205.88911 0.00512 0.00000 0.00000 0.00000 + C 5.25287 1.16461 -0.04444 -0.04378 0.05764 -0.01912 -293.25564 252.06452 100.25603 -0.02374 0.00000 0.00000 0.00000 + C 5.44998 0.05606 10.25999 -0.04121 0.00593 -0.01507 585.91331 436.67611 354.65463 -0.00591 0.00000 0.00000 0.00000 + C -0.26638 0.09708 10.15624 0.03473 -0.01785 0.01881 -266.37563 -257.37224 611.82725 0.01142 0.00000 0.00000 0.00000 + C 6.15683 1.29882 10.27562 -0.01397 0.00211 -0.01448 0.65211 795.42077 -138.29087 -0.01941 0.00000 0.00000 0.00000 + C 7.61269 1.31064 10.22460 -0.06725 0.01970 0.00718 856.02420 -116.89678 114.20047 0.01750 0.00000 0.00000 0.00000 + C 3.14355 2.37173 -0.28340 -0.06168 0.02692 0.01119 -316.71687 527.14447 -206.20012 0.01436 0.00000 0.00000 0.00000 + C 5.95548 2.46079 -0.11917 -0.01052 -0.05009 -0.00945 54.81448 396.89922 -194.72381 -0.00083 0.00000 0.00000 0.00000 + C 3.79840 3.61248 -0.19949 0.03617 0.01917 -0.00605 352.25263 -278.97465 -621.65390 -0.01339 0.00000 0.00000 0.00000 + C 5.26881 3.67931 -0.24485 -0.06040 -0.03580 0.02581 -242.50141 293.41740 377.63508 -0.00069 0.00000 0.00000 0.00000 + C 5.39456 2.53069 10.20926 0.02085 -0.01498 0.01007 373.71567 107.67545 512.45618 -0.01317 0.00000 0.00000 0.00000 + C -0.25756 2.54727 10.29596 0.00121 0.00950 -0.02487 -298.31866 -331.75106 -496.03208 -0.00568 0.00000 0.00000 0.00000 + C 6.12788 3.73931 10.18751 0.00019 0.01688 0.00253 393.05101 -17.03155 -653.35729 0.02275 0.00000 0.00000 0.00000 + C 7.54196 3.79755 10.14978 0.01196 -0.03557 0.01687 276.08269 -152.90875 652.40202 -0.01538 0.00000 0.00000 0.00000 +32 +time= 270.000 (fs) Energy= -186.53113 (Hartree) Temperature= 331.974 (Given Temp.= 829.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35228 -0.04739 -0.29272 -0.00352 -0.05601 0.01351 -86.99077 -549.91818 485.32047 -0.00345 0.00000 0.00000 0.00000 + C 1.66966 -0.10845 -0.29708 -0.00158 0.00101 0.00096 -250.73836 -105.78355 779.89147 -0.00690 0.00000 0.00000 0.00000 + C -0.46750 1.10871 -0.31113 0.01061 0.07109 0.00781 -371.79598 -36.77169 -659.14865 0.01023 0.00000 0.00000 0.00000 + C 0.95907 1.14962 -0.34227 -0.00092 -0.05225 0.00601 -358.58295 -1066.20695 -322.29940 0.00100 0.00000 0.00000 0.00000 + C 1.17134 0.08738 10.29431 -0.00741 -0.01449 -0.01466 141.30763 447.55557 -348.78322 -0.01569 0.00000 0.00000 0.00000 + C 3.95170 0.02824 10.18837 0.06738 0.05487 0.01044 -81.66846 176.85465 403.48211 -0.02173 0.00000 0.00000 0.00000 + C 1.89497 1.32336 10.30559 -0.00768 -0.02664 -0.01662 231.46175 -314.64260 7.13571 -0.00058 0.00000 0.00000 0.00000 + C 3.31633 1.33231 10.18278 -0.03706 -0.05437 0.01971 778.91924 -575.69906 -293.05423 0.00266 0.00000 0.00000 0.00000 + C 7.34785 2.38564 -0.20002 0.02768 0.00148 -0.00742 -240.39118 -86.81032 375.72985 0.00098 0.00000 0.00000 0.00000 + C 1.67722 2.32224 -0.31936 0.02260 0.03736 -0.00279 148.00524 -45.53294 -116.10912 -0.00024 0.00000 0.00000 0.00000 + C -0.42685 3.60602 -0.25108 -0.03291 -0.00169 -0.01319 3.33661 1018.95530 326.48930 -0.00939 0.00000 0.00000 0.00000 + C 0.97272 3.54545 -0.33259 0.00787 0.03680 0.00649 -726.82869 -1094.38679 352.34612 0.00474 0.00000 0.00000 0.00000 + C 1.15330 2.50732 10.24994 -0.00423 0.02804 0.01193 243.87727 525.44373 398.23213 0.01765 0.00000 0.00000 0.00000 + C 3.95900 2.54371 10.24471 0.06332 -0.01293 -0.00959 -400.40536 -457.76483 -1033.40570 0.01777 0.00000 0.00000 0.00000 + C 1.82727 3.73993 10.25725 0.03381 0.02153 -0.00143 151.81195 583.04447 1005.86315 -0.00754 0.00000 0.00000 0.00000 + C 3.28509 3.74017 10.22948 -0.05260 0.01691 0.00125 384.15891 -596.69054 -489.03945 0.01478 0.00000 0.00000 0.00000 + C 3.08303 -0.08221 -0.16184 -0.00047 0.00823 -0.01438 251.69277 413.30458 -144.54277 -0.00313 0.00000 0.00000 0.00000 + C 5.91421 -0.02747 -0.18441 0.04381 0.00157 -0.00072 -289.75330 372.24888 -1389.46946 0.02210 0.00000 0.00000 0.00000 + C 3.77324 1.19032 -0.13187 0.05954 -0.05650 0.00166 -226.93092 -314.95201 224.89519 0.00515 0.00000 0.00000 0.00000 + C 5.24804 1.16960 -0.04421 -0.03954 0.05301 -0.02110 -483.17236 499.03147 22.56911 -0.02384 0.00000 0.00000 0.00000 + C 5.45425 0.06078 10.26298 -0.04288 0.00329 -0.01666 427.17200 471.61401 299.82325 -0.00851 0.00000 0.00000 0.00000 + C -0.26766 0.09370 10.16328 0.03854 -0.01514 0.01765 -127.30388 -338.01692 704.66233 0.00981 0.00000 0.00000 0.00000 + C 6.15626 1.30705 10.27360 -0.00862 -0.00485 -0.01251 -57.75328 822.74466 -202.12367 -0.01784 0.00000 0.00000 0.00000 + C 7.61863 1.31027 10.22606 -0.07438 0.01769 0.00606 594.65171 -37.22162 146.85402 0.01751 0.00000 0.00000 0.00000 + C 3.13773 2.37825 -0.28505 -0.05424 0.01553 0.01219 -582.06340 652.00864 -164.24192 0.01278 0.00000 0.00000 0.00000 + C 5.95560 2.46276 -0.12156 -0.01337 -0.04961 -0.00753 12.09240 196.63922 -238.82234 0.00025 0.00000 0.00000 0.00000 + C 3.80352 3.61043 -0.20611 0.02825 0.02507 -0.00359 511.74251 -205.29634 -661.44102 -0.01178 0.00000 0.00000 0.00000 + C 5.26380 3.68081 -0.23991 -0.05364 -0.03500 0.02224 -500.76268 150.49669 494.32208 0.00149 0.00000 0.00000 0.00000 + C 5.39926 2.53117 10.21493 0.01443 -0.01163 0.00604 469.59793 47.52306 566.42462 -0.01293 0.00000 0.00000 0.00000 + C -0.26056 2.54428 10.28984 0.01077 0.01237 -0.02156 -300.20750 -299.74122 -611.62241 -0.00320 0.00000 0.00000 0.00000 + C 6.13191 3.73984 10.18093 -0.00196 0.01973 0.00627 402.99431 53.18963 -658.03024 0.02136 0.00000 0.00000 0.00000 + C 7.54529 3.79450 10.15716 0.00856 -0.03436 0.01398 332.52682 -305.21899 738.09269 -0.01352 0.00000 0.00000 0.00000 +32 +time= 271.000 (fs) Energy= -186.53776 (Hartree) Temperature= 388.596 (Given Temp.= 828.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.35124 -0.05539 -0.28716 -0.00425 -0.04048 0.00998 -104.23293 -800.22443 555.53644 -0.00088 0.00000 0.00000 0.00000 + C 1.66701 -0.10949 -0.28902 -0.00004 -0.00565 -0.00159 -264.43261 -104.51328 805.76705 -0.00738 0.00000 0.00000 0.00000 + C -0.47088 1.11131 -0.31758 0.00964 0.06289 0.01006 -337.78986 260.24724 -644.96805 0.00835 0.00000 0.00000 0.00000 + C 0.95535 1.13647 -0.34533 0.00383 -0.03632 0.00719 -372.51778 -1315.22666 -306.20812 0.00042 0.00000 0.00000 0.00000 + C 1.17248 0.09137 10.29011 -0.00849 -0.01678 -0.01128 114.17480 399.35783 -420.10128 -0.01218 0.00000 0.00000 0.00000 + C 3.95368 0.03235 10.19296 0.06948 0.04285 0.00890 198.52211 411.84390 458.53086 -0.02029 0.00000 0.00000 0.00000 + C 1.89703 1.31901 10.30496 -0.00808 -0.01688 -0.01732 205.72493 -435.19672 -62.39908 -0.00292 0.00000 0.00000 0.00000 + C 3.32278 1.32411 10.18059 -0.04410 -0.04828 0.02010 645.40712 -819.85047 -218.71472 0.00613 0.00000 0.00000 0.00000 + C 7.34654 2.38481 -0.19647 0.02816 0.00559 -0.00974 -131.09462 -83.04806 355.12883 -0.00160 0.00000 0.00000 0.00000 + C 1.67969 2.32333 -0.32067 0.01236 0.02661 -0.00275 246.90224 109.81840 -131.12595 -0.00051 0.00000 0.00000 0.00000 + C -0.42819 3.61643 -0.24828 -0.03577 -0.01723 -0.01186 -134.56577 1040.45599 280.30145 -0.00681 0.00000 0.00000 0.00000 + C 0.96558 3.53574 -0.32870 0.01502 0.04729 0.00642 -714.28526 -970.85366 389.37927 0.00597 0.00000 0.00000 0.00000 + C 1.15563 2.51389 10.25453 -0.00359 0.02090 0.01115 232.97142 657.75919 459.37570 0.01289 0.00000 0.00000 0.00000 + C 3.95753 2.53846 10.23368 0.06855 -0.01066 -0.00684 -146.20533 -524.85712 -1102.71378 0.01638 0.00000 0.00000 0.00000 + C 1.83025 3.74683 10.26753 0.03329 0.01539 -0.00496 297.80708 689.67557 1028.07674 -0.00571 0.00000 0.00000 0.00000 + C 3.28683 3.73474 10.22450 -0.05115 0.02431 0.00314 174.41266 -542.56914 -497.60706 0.01214 0.00000 0.00000 0.00000 + C 3.08560 -0.07762 -0.16393 -0.00268 0.00085 -0.01367 256.76001 459.38630 -208.94194 -0.00362 0.00000 0.00000 0.00000 + C 5.91307 -0.02358 -0.19873 0.03788 -0.00116 0.00489 -114.22376 389.26851 -1431.56739 0.01771 0.00000 0.00000 0.00000 + C 3.77340 1.18472 -0.12949 0.05161 -0.03929 -0.00074 16.31592 -560.68625 238.09961 0.00500 0.00000 0.00000 0.00000 + C 5.24142 1.17695 -0.04487 -0.03170 0.04384 -0.02318 -662.55202 735.29916 -65.34206 -0.02266 0.00000 0.00000 0.00000 + C 5.45685 0.06577 10.26537 -0.04237 0.00075 -0.01804 259.36318 498.64025 238.34898 -0.01090 0.00000 0.00000 0.00000 + C -0.26735 0.08959 10.17127 0.03911 -0.01084 0.01626 30.66224 -410.99252 798.41236 0.00728 0.00000 0.00000 0.00000 + C 6.15530 1.31531 10.27099 -0.00344 -0.01234 -0.01025 -95.53823 825.50597 -260.30723 -0.01526 0.00000 0.00000 0.00000 + C 7.62163 1.31062 10.22783 -0.07744 0.01340 0.00472 299.48725 35.87247 176.32493 0.01648 0.00000 0.00000 0.00000 + C 3.12947 2.38560 -0.28622 -0.04239 0.00243 0.01355 -825.83926 735.41461 -117.79704 0.01013 0.00000 0.00000 0.00000 + C 5.95516 2.46270 -0.12433 -0.01615 -0.04662 -0.00561 -43.63433 -5.83107 -277.17405 0.00121 0.00000 0.00000 0.00000 + C 3.80997 3.60937 -0.21306 0.01680 0.02901 -0.00104 644.55037 -105.95150 -695.14546 -0.00917 0.00000 0.00000 0.00000 + C 5.25640 3.68089 -0.23389 -0.04215 -0.03178 0.01837 -739.73369 7.94902 601.39856 0.00385 0.00000 0.00000 0.00000 + C 5.40469 2.53117 10.22100 0.00794 -0.00688 0.00166 543.27330 0.09245 607.58400 -0.01172 0.00000 0.00000 0.00000 + C -0.26319 2.54171 10.28265 0.01943 0.01414 -0.01776 -263.49461 -256.32753 -719.24047 -0.00001 0.00000 0.00000 0.00000 + C 6.13598 3.74122 10.17443 -0.00414 0.02160 0.01011 406.08521 137.38467 -650.30095 0.01872 0.00000 0.00000 0.00000 + C 7.54906 3.78992 10.16534 0.00492 -0.03073 0.01081 377.72023 -457.84311 817.38985 -0.01104 0.00000 0.00000 0.00000 +32 +time= 272.000 (fs) Energy= -186.54482 (Hartree) Temperature= 462.710 (Given Temp.= 827.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.34998 -0.06536 -0.28101 -0.00479 -0.02014 0.00606 -125.48537 -996.22161 615.36168 0.00175 0.00000 0.00000 0.00000 + C 1.66428 -0.11081 -0.28077 0.00202 -0.01204 -0.00408 -273.17930 -131.63270 825.09640 -0.00738 0.00000 0.00000 0.00000 + C -0.47396 1.11664 -0.32382 0.00834 0.04978 0.01233 -308.22654 532.93628 -623.70474 0.00555 0.00000 0.00000 0.00000 + C 0.95166 1.12136 -0.34819 0.00812 -0.01747 0.00827 -368.51183 -1510.44318 -286.00562 0.00009 0.00000 0.00000 0.00000 + C 1.17330 0.09479 10.28530 -0.00906 -0.01838 -0.00768 82.20912 341.78819 -481.17882 -0.00769 0.00000 0.00000 0.00000 + C 3.95865 0.03841 10.19807 0.06787 0.02711 0.00719 496.87128 605.24656 510.70454 -0.01787 0.00000 0.00000 0.00000 + C 1.89882 1.31381 10.30359 -0.00899 -0.00619 -0.01762 178.41461 -520.19119 -137.26636 -0.00538 0.00000 0.00000 0.00000 + C 3.32759 1.31362 10.17918 -0.04798 -0.03750 0.02011 481.02467 -1049.27110 -141.42239 0.00996 0.00000 0.00000 0.00000 + C 7.34637 2.38419 -0.19321 0.02624 0.00922 -0.01192 -17.02457 -62.24276 325.61931 -0.00400 0.00000 0.00000 0.00000 + C 1.68276 2.32559 -0.32214 0.00075 0.01507 -0.00264 306.80734 225.18926 -147.03611 -0.00057 0.00000 0.00000 0.00000 + C -0.43108 3.62645 -0.24589 -0.03542 -0.03261 -0.01042 -289.24908 1001.78915 239.45479 -0.00349 0.00000 0.00000 0.00000 + C 0.95883 3.52771 -0.32441 0.02065 0.05575 0.00631 -674.32652 -803.59528 428.89824 0.00660 0.00000 0.00000 0.00000 + C 1.15788 2.52156 10.25974 -0.00203 0.01266 0.00995 225.44049 766.87823 521.00468 0.00739 0.00000 0.00000 0.00000 + C 3.95890 2.53260 10.22201 0.06827 -0.00788 -0.00388 137.05592 -586.65852 -1167.25244 0.01355 0.00000 0.00000 0.00000 + C 1.83472 3.75460 10.27793 0.03097 0.00837 -0.00847 447.30969 776.69953 1040.46990 -0.00313 0.00000 0.00000 0.00000 + C 3.28648 3.73016 10.21949 -0.04432 0.03020 0.00498 -34.86734 -457.98301 -500.64084 0.00850 0.00000 0.00000 0.00000 + C 3.08814 -0.07284 -0.16666 -0.00420 -0.00695 -0.01279 253.78613 477.84884 -273.23504 -0.00416 0.00000 0.00000 0.00000 + C 5.91348 -0.01961 -0.21330 0.02891 -0.00472 0.01087 41.21269 397.01744 -1457.50754 0.01185 0.00000 0.00000 0.00000 + C 3.77574 1.17728 -0.12706 0.04016 -0.01915 -0.00350 233.66754 -743.91320 242.62920 0.00491 0.00000 0.00000 0.00000 + C 5.23324 1.18638 -0.04652 -0.02071 0.03089 -0.02523 -817.23774 943.30920 -164.93391 -0.02025 0.00000 0.00000 0.00000 + C 5.45774 0.07095 10.26707 -0.03962 -0.00154 -0.01920 89.73335 517.97153 170.17285 -0.01299 0.00000 0.00000 0.00000 + C -0.26539 0.08490 10.18019 0.03638 -0.00534 0.01461 195.97916 -469.84049 892.50518 0.00400 0.00000 0.00000 0.00000 + C 6.15417 1.32331 10.26787 0.00131 -0.01998 -0.00783 -113.11525 800.42035 -311.90857 -0.01175 0.00000 0.00000 0.00000 + C 7.62147 1.31156 10.22984 -0.07614 0.00742 0.00325 -16.17229 93.32615 201.77903 0.01438 0.00000 0.00000 0.00000 + C 3.11917 2.39329 -0.28687 -0.02696 -0.01043 0.01502 -1030.71529 769.44700 -64.75190 0.00673 0.00000 0.00000 0.00000 + C 5.95403 2.46068 -0.12743 -0.01849 -0.04125 -0.00364 -112.89986 -201.89886 -309.80579 0.00189 0.00000 0.00000 0.00000 + C 3.81733 3.60949 -0.22028 0.00196 0.03061 0.00153 736.01269 12.52205 -722.12705 -0.00584 0.00000 0.00000 0.00000 + C 5.24700 3.67964 -0.22692 -0.02636 -0.02659 0.01411 -940.82208 -125.31882 697.95898 0.00632 0.00000 0.00000 0.00000 + C 5.41063 2.53088 10.22734 0.00159 -0.00095 -0.00297 594.23567 -28.80253 634.15971 -0.00957 0.00000 0.00000 0.00000 + C -0.26510 2.53966 10.27448 0.02662 0.01443 -0.01354 -190.39893 -205.21546 -817.25095 0.00364 0.00000 0.00000 0.00000 + C 6.13999 3.74354 10.16814 -0.00626 0.02231 0.01399 401.84807 232.61111 -628.97547 0.01498 0.00000 0.00000 0.00000 + C 7.55317 3.78391 10.17423 0.00124 -0.02462 0.00739 410.62357 -601.77216 889.18905 -0.00802 0.00000 0.00000 0.00000 +32 +time= 273.000 (fs) Energy= -186.54985 (Hartree) Temperature= 539.967 (Given Temp.= 826.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.34848 -0.07653 -0.27438 -0.00584 0.00327 0.00186 -150.16842 -1116.90641 662.95050 0.00439 0.00000 0.00000 0.00000 + C 1.66153 -0.11268 -0.27239 0.00449 -0.01783 -0.00647 -274.52810 -187.06738 837.55656 -0.00695 0.00000 0.00000 0.00000 + C -0.47681 1.12425 -0.32976 0.00747 0.03323 0.01458 -284.23484 761.63999 -594.35136 0.00214 0.00000 0.00000 0.00000 + C 0.94819 1.10498 -0.35081 0.01117 0.00295 0.00917 -347.61844 -1638.38167 -261.57738 0.00007 0.00000 0.00000 0.00000 + C 1.17377 0.09756 10.27999 -0.00899 -0.01918 -0.00391 47.02983 276.73145 -530.91590 -0.00250 0.00000 0.00000 0.00000 + C 3.96666 0.04582 10.20366 0.06262 0.00888 0.00527 800.41273 741.15365 559.28876 -0.01438 0.00000 0.00000 0.00000 + C 1.90029 1.30816 10.30143 -0.01019 0.00460 -0.01747 147.00502 -565.01436 -216.45327 -0.00781 0.00000 0.00000 0.00000 + C 3.33056 1.30117 10.17856 -0.04860 -0.02244 0.01969 296.39317 -1244.90609 -61.92870 0.01386 0.00000 0.00000 0.00000 + C 7.34730 2.38393 -0.19034 0.02187 0.01220 -0.01381 92.78899 -25.68097 287.09161 -0.00617 0.00000 0.00000 0.00000 + C 1.68597 2.32855 -0.32378 -0.01158 0.00389 -0.00238 320.98896 296.73304 -163.52616 -0.00038 0.00000 0.00000 0.00000 + C -0.43557 3.63545 -0.24385 -0.03159 -0.04739 -0.00894 -448.75066 900.61323 204.15890 0.00035 0.00000 0.00000 0.00000 + C 0.95272 3.52173 -0.31970 0.02448 0.06168 0.00611 -611.70469 -597.91653 470.82232 0.00639 0.00000 0.00000 0.00000 + C 1.16013 2.53004 10.26555 0.00023 0.00384 0.00828 224.99653 847.77208 581.56923 0.00150 0.00000 0.00000 0.00000 + C 3.96320 2.52619 10.20975 0.06258 -0.00454 -0.00062 429.34977 -640.96613 -1225.69366 0.00933 0.00000 0.00000 0.00000 + C 1.84066 3.76300 10.28835 0.02678 0.00086 -0.01187 593.78746 839.90468 1042.23880 -0.00001 0.00000 0.00000 0.00000 + C 3.28426 3.72669 10.21452 -0.03255 0.03366 0.00677 -222.66734 -347.36141 -497.77467 0.00412 0.00000 0.00000 0.00000 + C 3.09059 -0.06818 -0.17003 -0.00513 -0.01459 -0.01175 245.25262 465.81241 -336.96298 -0.00482 0.00000 0.00000 0.00000 + C 5.91512 -0.01569 -0.22794 0.01793 -0.00887 0.01712 164.36519 391.43272 -1464.34133 0.00484 0.00000 0.00000 0.00000 + C 3.77985 1.16876 -0.12469 0.02607 0.00167 -0.00637 411.09367 -851.30827 236.56765 0.00500 0.00000 0.00000 0.00000 + C 5.22390 1.19746 -0.04929 -0.00728 0.01520 -0.02714 -933.86803 1107.29877 -277.14409 -0.01669 0.00000 0.00000 0.00000 + C 5.45700 0.07625 10.26802 -0.03454 -0.00365 -0.02000 -73.81298 530.11860 95.43076 -0.01465 0.00000 0.00000 0.00000 + C -0.26183 0.07980 10.19005 0.03055 0.00078 0.01269 356.14231 -509.24703 986.09450 0.00021 0.00000 0.00000 0.00000 + C 6.15305 1.33076 10.26431 0.00537 -0.02747 -0.00530 -111.66608 745.12834 -356.18905 -0.00747 0.00000 0.00000 0.00000 + C 7.61810 1.31284 10.23207 -0.07041 0.00057 0.00173 -337.22125 127.88923 222.63690 0.01130 0.00000 0.00000 0.00000 + C 3.10735 2.40083 -0.28691 -0.00909 -0.02148 0.01635 -1181.32357 753.24115 -3.91899 0.00294 0.00000 0.00000 0.00000 + C 5.95209 2.45685 -0.13079 -0.01999 -0.03367 -0.00175 -194.82072 -382.78526 -336.36227 0.00215 0.00000 0.00000 0.00000 + C 3.82503 3.61091 -0.22770 -0.01570 0.02973 0.00400 770.76183 141.80630 -741.77064 -0.00205 0.00000 0.00000 0.00000 + C 5.23614 3.67722 -0.21909 -0.00707 -0.01997 0.00953 -1085.66856 -241.74722 782.40907 0.00877 0.00000 0.00000 0.00000 + C 5.41686 2.53054 10.23379 -0.00427 0.00571 -0.00773 622.32126 -33.86813 644.42646 -0.00663 0.00000 0.00000 0.00000 + C -0.26595 2.53814 10.26544 0.03185 0.01294 -0.00900 -85.22164 -151.90413 -903.75856 0.00743 0.00000 0.00000 0.00000 + C 6.14389 3.74689 10.16221 -0.00822 0.02169 0.01782 389.94873 334.87134 -592.82162 0.01033 0.00000 0.00000 0.00000 + C 7.55748 3.77664 10.18375 -0.00224 -0.01623 0.00387 430.63725 -727.08597 952.24859 -0.00463 0.00000 0.00000 0.00000 +32 +time= 274.000 (fs) Energy= -186.55082 (Hartree) Temperature= 604.868 (Given Temp.= 825.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.34668 -0.08799 -0.26741 -0.00780 0.02772 -0.00244 -180.66166 -1146.59155 696.55259 0.00696 0.00000 0.00000 0.00000 + C 1.65887 -0.11538 -0.26397 0.00727 -0.02251 -0.00866 -266.32740 -269.50280 842.85057 -0.00609 0.00000 0.00000 0.00000 + C -0.47944 1.13357 -0.33532 0.00758 0.01478 0.01679 -263.83137 931.34360 -556.04966 -0.00143 0.00000 0.00000 0.00000 + C 0.94505 1.08808 -0.35314 0.01265 0.02348 0.00985 -314.08873 -1689.71622 -233.14940 0.00027 0.00000 0.00000 0.00000 + C 1.17388 0.09962 10.27431 -0.00818 -0.01915 -0.00008 10.94889 206.63601 -568.11728 0.00306 0.00000 0.00000 0.00000 + C 3.97761 0.05389 10.20969 0.05366 -0.01025 0.00315 1095.46914 807.42313 603.23464 -0.00986 0.00000 0.00000 0.00000 + C 1.90138 1.30248 10.29844 -0.01151 0.01484 -0.01684 109.74770 -567.62290 -298.56996 -0.01009 0.00000 0.00000 0.00000 + C 3.33159 1.28729 10.17874 -0.04612 -0.00420 0.01878 103.04969 -1387.95980 18.62818 0.01747 0.00000 0.00000 0.00000 + C 7.34918 2.38418 -0.18794 0.01528 0.01437 -0.01539 188.56132 24.73843 240.00159 -0.00799 0.00000 0.00000 0.00000 + C 1.68882 2.33180 -0.32558 -0.02387 -0.00607 -0.00200 284.64967 324.68696 -179.97864 -0.00005 0.00000 0.00000 0.00000 + C -0.44157 3.64281 -0.24210 -0.02450 -0.06063 -0.00746 -599.37859 735.89512 174.38775 0.00437 0.00000 0.00000 0.00000 + C 0.94739 3.51811 -0.31456 0.02641 0.06466 0.00579 -532.35137 -361.20853 514.83712 0.00531 0.00000 0.00000 0.00000 + C 1.16248 2.53901 10.27195 0.00296 -0.00511 0.00619 234.68999 896.94310 639.05805 -0.00437 0.00000 0.00000 0.00000 + C 3.97030 2.51934 10.19699 0.05199 -0.00075 0.00295 709.81463 -685.04679 -1276.05887 0.00396 0.00000 0.00000 0.00000 + C 1.84796 3.77176 10.29868 0.02074 -0.00673 -0.01505 729.74122 876.21417 1032.71982 0.00341 0.00000 0.00000 0.00000 + C 3.28057 3.72450 10.20963 -0.01661 0.03439 0.00842 -368.56011 -219.01400 -488.66714 -0.00067 0.00000 0.00000 0.00000 + C 3.09292 -0.06396 -0.17403 -0.00570 -0.02158 -0.01056 233.15427 422.42986 -399.63828 -0.00559 0.00000 0.00000 0.00000 + C 5.91758 -0.01200 -0.24244 0.00605 -0.01326 0.02344 246.30788 369.26819 -1449.22009 -0.00294 0.00000 0.00000 0.00000 + C 3.78522 1.15999 -0.12251 0.01025 0.02133 -0.00910 536.94403 -877.41818 218.86807 0.00526 0.00000 0.00000 0.00000 + C 5.21390 1.20960 -0.05331 0.00757 -0.00212 -0.02869 -1000.91956 1214.44473 -402.35745 -0.01209 0.00000 0.00000 0.00000 + C 5.45478 0.08160 10.26817 -0.02703 -0.00553 -0.02043 -222.27781 535.35126 14.79007 -0.01568 0.00000 0.00000 0.00000 + C -0.25684 0.07455 10.20083 0.02198 0.00685 0.01051 498.74800 -525.78571 1077.92136 -0.00375 0.00000 0.00000 0.00000 + C 6.15212 1.33734 10.26039 0.00831 -0.03411 -0.00274 -93.40107 658.35006 -392.41335 -0.00272 0.00000 0.00000 0.00000 + C 7.61162 1.31419 10.23446 -0.06031 -0.00621 0.00024 -647.13114 135.27871 238.54462 0.00746 0.00000 0.00000 0.00000 + C 3.09470 2.40775 -0.28626 0.00993 -0.02992 0.01733 -1265.64139 692.01645 64.79788 -0.00085 0.00000 0.00000 0.00000 + C 5.94922 2.45146 -0.13436 -0.02021 -0.02414 0.00011 -286.67034 -539.59568 -356.88947 0.00192 0.00000 0.00000 0.00000 + C 3.83238 3.61364 -0.23523 -0.03504 0.02658 0.00630 734.54754 272.63407 -753.80461 0.00194 0.00000 0.00000 0.00000 + C 5.22456 3.67387 -0.21056 0.01426 -0.01272 0.00472 -1157.72007 -335.31790 852.99410 0.01100 0.00000 0.00000 0.00000 + C 5.42314 2.53043 10.24016 -0.00939 0.01255 -0.01250 628.51610 -11.12063 636.88405 -0.00316 0.00000 0.00000 0.00000 + C -0.26549 2.53711 10.25567 0.03473 0.00962 -0.00428 45.67834 -103.29551 -976.92379 0.01097 0.00000 0.00000 0.00000 + C 6.14760 3.75128 10.15680 -0.00995 0.01977 0.02152 370.44053 439.31806 -540.80348 0.00503 0.00000 0.00000 0.00000 + C 7.56186 3.76840 10.19381 -0.00538 -0.00594 0.00034 437.95168 -823.77573 1005.57098 -0.00103 0.00000 0.00000 0.00000 +32 +time= 275.000 (fs) Energy= -186.54666 (Hartree) Temperature= 645.298 (Given Temp.= 824.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.34447 -0.09876 -0.26026 -0.01044 0.05088 -0.00672 -221.00214 -1076.83046 714.91546 0.00928 0.00000 0.00000 0.00000 + C 1.65641 -0.11913 -0.25556 0.01018 -0.02548 -0.01064 -246.63305 -375.57992 840.99623 -0.00481 0.00000 0.00000 0.00000 + C -0.48187 1.14389 -0.34040 0.00885 -0.00405 0.01878 -242.69903 1032.05998 -508.12986 -0.00469 0.00000 0.00000 0.00000 + C 0.94231 1.07148 -0.35515 0.01262 0.04295 0.01031 -273.66383 -1660.24320 -201.21582 0.00048 0.00000 0.00000 0.00000 + C 1.17365 0.10097 10.26839 -0.00659 -0.01827 0.00379 -23.12481 134.34358 -591.86738 0.00859 0.00000 0.00000 0.00000 + C 3.99128 0.06187 10.21610 0.04085 -0.02846 0.00085 1367.03261 797.42357 641.32840 -0.00455 0.00000 0.00000 0.00000 + C 1.90204 1.29720 10.29462 -0.01273 0.02387 -0.01576 65.69383 -528.37115 -381.95574 -0.01207 0.00000 0.00000 0.00000 + C 3.33071 1.27266 10.17973 -0.04068 0.01551 0.01732 -87.30325 -1462.84242 98.61242 0.02037 0.00000 0.00000 0.00000 + C 7.35179 2.38504 -0.18609 0.00696 0.01552 -0.01658 260.81660 86.39076 184.93511 -0.00930 0.00000 0.00000 0.00000 + C 1.69077 2.33493 -0.32754 -0.03528 -0.01429 -0.00147 195.63819 312.43515 -195.85359 0.00022 0.00000 0.00000 0.00000 + C -0.44884 3.64791 -0.24060 -0.01498 -0.07113 -0.00605 -727.45670 510.35881 150.04574 0.00817 0.00000 0.00000 0.00000 + C 0.94296 3.51708 -0.30895 0.02650 0.06436 0.00532 -442.84946 -103.22536 560.46663 0.00356 0.00000 0.00000 0.00000 + C 1.16505 2.54813 10.27886 0.00588 -0.01372 0.00370 256.85018 912.33859 691.46516 -0.00984 0.00000 0.00000 0.00000 + C 3.97988 2.51217 10.18383 0.03751 0.00343 0.00683 958.43537 -716.41857 -1316.20394 -0.00208 0.00000 0.00000 0.00000 + C 1.85643 3.78060 10.30880 0.01304 -0.01398 -0.01795 847.29134 883.90771 1011.74034 0.00693 0.00000 0.00000 0.00000 + C 3.27603 3.72367 10.20490 0.00243 0.03241 0.00981 -453.82029 -82.92573 -473.29731 -0.00559 0.00000 0.00000 0.00000 + C 3.09511 -0.06047 -0.17863 -0.00612 -0.02724 -0.00928 218.69683 348.74785 -460.69772 -0.00641 0.00000 0.00000 0.00000 + C 5.92040 -0.00871 -0.25654 -0.00557 -0.01753 0.02969 281.97247 328.53946 -1410.04434 -0.01093 0.00000 0.00000 0.00000 + C 3.79124 1.15175 -0.12061 -0.00639 0.03833 -0.01154 602.30576 -823.56878 189.44289 0.00553 0.00000 0.00000 0.00000 + C 5.20379 1.22215 -0.05871 0.02259 -0.01996 -0.02976 -1010.18991 1255.51044 -540.00974 -0.00665 0.00000 0.00000 0.00000 + C 5.45133 0.08694 10.26746 -0.01697 -0.00725 -0.02045 -345.48345 534.07270 -70.84758 -0.01581 0.00000 0.00000 0.00000 + C -0.25072 0.06936 10.21250 0.01122 0.01227 0.00810 612.01481 -518.55468 1166.65026 -0.00756 0.00000 0.00000 0.00000 + C 6.15150 1.34276 10.25619 0.00978 -0.03934 -0.00023 -62.18855 541.52332 -420.15072 0.00219 0.00000 0.00000 0.00000 + C 7.60234 1.31534 10.23695 -0.04616 -0.01217 -0.00121 -928.28619 114.63715 249.35334 0.00314 0.00000 0.00000 0.00000 + C 3.08194 2.41369 -0.28486 0.02856 -0.03549 0.01782 -1275.88233 594.28394 140.56270 -0.00430 0.00000 0.00000 0.00000 + C 5.94538 2.44482 -0.13807 -0.01885 -0.01298 0.00187 -383.77226 -663.68515 -371.15276 0.00126 0.00000 0.00000 0.00000 + C 3.83855 3.61760 -0.24282 -0.05420 0.02156 0.00834 616.93139 396.00726 -758.28419 0.00592 0.00000 0.00000 0.00000 + C 5.21311 3.66984 -0.20148 0.03567 -0.00546 -0.00022 -1145.22265 -402.78570 907.99926 0.01266 0.00000 0.00000 0.00000 + C 5.42929 2.53085 10.24626 -0.01341 0.01880 -0.01711 614.79355 41.36877 610.34904 0.00048 0.00000 0.00000 0.00000 + C -0.26355 2.53644 10.24532 0.03511 0.00472 0.00053 194.12085 -66.95129 -1035.25866 0.01388 0.00000 0.00000 0.00000 + C 6.15103 3.75669 10.15208 -0.01128 0.01658 0.02500 343.69326 540.81507 -472.30574 -0.00062 0.00000 0.00000 0.00000 + C 7.56619 3.75957 10.20429 -0.00806 0.00560 -0.00306 433.29085 -882.78167 1048.41209 0.00256 0.00000 0.00000 0.00000 +32 +time= 276.000 (fs) Energy= -186.53771 (Hartree) Temperature= 656.397 (Given Temp.= 823.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.34172 -0.10784 -0.25309 -0.01312 0.07050 -0.01078 -274.60097 -908.28709 717.31583 0.01113 0.00000 0.00000 0.00000 + C 1.65426 -0.12413 -0.24723 0.01291 -0.02594 -0.01241 -214.24808 -499.38078 832.26421 -0.00317 0.00000 0.00000 0.00000 + C -0.48403 1.15448 -0.34491 0.01106 -0.02206 0.02058 -215.77039 1059.38225 -450.70186 -0.00729 0.00000 0.00000 0.00000 + C 0.93999 1.05598 -0.35682 0.01146 0.06029 0.01063 -232.17214 -1550.32109 -166.32857 0.00050 0.00000 0.00000 0.00000 + C 1.17313 0.10160 10.26238 -0.00417 -0.01656 0.00760 -51.95142 62.97356 -601.33995 0.01368 0.00000 0.00000 0.00000 + C 4.00727 0.06898 10.22283 0.02388 -0.04399 -0.00165 1598.43933 711.57842 672.52144 0.00117 0.00000 0.00000 0.00000 + C 1.90219 1.29270 10.28997 -0.01365 0.03131 -0.01423 14.73692 -450.31100 -464.96346 -0.01358 0.00000 0.00000 0.00000 + C 3.32808 1.25806 10.18149 -0.03250 0.03457 0.01537 -262.89276 -1460.33514 175.98917 0.02212 0.00000 0.00000 0.00000 + C 7.35480 2.38660 -0.18487 -0.00247 0.01540 -0.01745 301.45209 155.67870 122.86394 -0.00991 0.00000 0.00000 0.00000 + C 1.69132 2.33758 -0.32964 -0.04484 -0.02049 -0.00076 55.04020 265.53341 -210.50489 0.00024 0.00000 0.00000 0.00000 + C -0.45706 3.65023 -0.23929 -0.00427 -0.07725 -0.00473 -822.04872 231.93229 130.95704 0.01136 0.00000 0.00000 0.00000 + C 0.93946 3.51872 -0.30288 0.02494 0.06043 0.00466 -349.98678 164.17030 607.07464 0.00152 0.00000 0.00000 0.00000 + C 1.16797 2.55707 10.28623 0.00869 -0.02168 0.00085 292.74610 893.66682 736.86390 -0.01459 0.00000 0.00000 0.00000 + C 3.99146 2.50485 10.17039 0.02035 0.00779 0.01096 1158.11676 -732.79013 -1344.02078 -0.00814 0.00000 0.00000 0.00000 + C 1.86582 3.78923 10.31859 0.00404 -0.02055 -0.02045 938.82939 862.92277 979.48142 0.01030 0.00000 0.00000 0.00000 + C 3.27140 3.72417 10.20037 0.02311 0.02830 0.01094 -463.09421 50.40154 -452.25225 -0.01031 0.00000 0.00000 0.00000 + C 3.09713 -0.05798 -0.18383 -0.00660 -0.03106 -0.00785 202.27355 248.71294 -519.73643 -0.00715 0.00000 0.00000 0.00000 + C 5.92311 -0.00603 -0.26999 -0.01599 -0.02137 0.03557 270.57366 268.65762 -1345.39126 -0.01848 0.00000 0.00000 0.00000 + C 3.79725 1.14478 -0.11912 -0.02282 0.05180 -0.01364 601.22944 -697.14681 148.84382 0.00561 0.00000 0.00000 0.00000 + C 5.19421 1.23441 -0.06560 0.03634 -0.03741 -0.03027 -958.28573 1225.26034 -688.94593 -0.00062 0.00000 0.00000 0.00000 + C 5.44701 0.09221 10.26586 -0.00438 -0.00888 -0.02001 -432.04662 526.47062 -160.29397 -0.01474 0.00000 0.00000 0.00000 + C -0.24387 0.06447 10.22501 -0.00095 0.01659 0.00549 685.73712 -489.06537 1251.11452 -0.01090 0.00000 0.00000 0.00000 + C 6.15126 1.34675 10.25179 0.00935 -0.04236 0.00215 -23.57953 398.70170 -439.22096 0.00692 0.00000 0.00000 0.00000 + C 7.59071 1.31602 10.23950 -0.02852 -0.01673 -0.00257 -1163.23864 68.16546 254.99789 -0.00130 0.00000 0.00000 0.00000 + C 3.06984 2.41839 -0.28264 0.04518 -0.03853 0.01773 -1210.19132 469.99150 221.87558 -0.00715 0.00000 0.00000 0.00000 + C 5.94058 2.43735 -0.14186 -0.01571 -0.00064 0.00350 -479.91113 -747.10381 -379.22974 0.00034 0.00000 0.00000 0.00000 + C 3.84269 3.62264 -0.25037 -0.07069 0.01510 0.01027 414.56303 504.10099 -755.72267 0.00969 0.00000 0.00000 0.00000 + C 5.20267 3.66541 -0.19202 0.05471 0.00124 -0.00517 -1043.87045 -443.18230 946.15382 0.01337 0.00000 0.00000 0.00000 + C 5.43514 2.53207 10.25190 -0.01604 0.02370 -0.02148 584.64231 122.54747 564.37740 0.00389 0.00000 0.00000 0.00000 + C -0.26005 2.53594 10.23454 0.03289 -0.00121 0.00537 350.74550 -49.90383 -1077.62250 0.01583 0.00000 0.00000 0.00000 + C 6.15414 3.76303 10.14821 -0.01208 0.01229 0.02806 310.85507 634.11231 -387.06188 -0.00629 0.00000 0.00000 0.00000 + C 7.57037 3.75060 10.21510 -0.01012 0.01754 -0.00623 417.90839 -897.13363 1080.64244 0.00595 0.00000 0.00000 0.00000 +32 +time= 277.000 (fs) Energy= -186.52551 (Hartree) Temperature= 642.145 (Given Temp.= 822.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.33830 -0.11435 -0.24605 -0.01475 0.08443 -0.01446 -342.39068 -650.98804 703.88828 0.01223 0.00000 0.00000 0.00000 + C 1.65257 -0.13044 -0.23906 0.01516 -0.02328 -0.01401 -169.28134 -631.44867 817.11649 -0.00130 0.00000 0.00000 0.00000 + C -0.48582 1.16462 -0.34875 0.01362 -0.03814 0.02208 -178.70229 1013.60207 -383.91906 -0.00902 0.00000 0.00000 0.00000 + C 0.93805 1.04233 -0.35810 0.00979 0.07451 0.01086 -194.12981 -1364.97341 -128.84152 0.00017 0.00000 0.00000 0.00000 + C 1.17241 0.10155 10.25641 -0.00113 -0.01413 0.01127 -71.90659 -4.22725 -596.17884 0.01797 0.00000 0.00000 0.00000 + C 4.02498 0.07456 10.22979 0.00265 -0.05523 -0.00418 1771.02785 557.51136 695.70101 0.00685 0.00000 0.00000 0.00000 + C 1.90176 1.28931 10.28451 -0.01418 0.03676 -0.01232 -42.31524 -338.16274 -545.95725 -0.01451 0.00000 0.00000 0.00000 + C 3.32396 1.24426 10.18398 -0.02186 0.05091 0.01299 -412.04654 -1379.64975 248.85139 0.02245 0.00000 0.00000 0.00000 + C 7.35785 2.38888 -0.18432 -0.01232 0.01358 -0.01803 304.50611 227.73359 54.59432 -0.00969 0.00000 0.00000 0.00000 + C 1.69000 2.33949 -0.33188 -0.05151 -0.02459 0.00020 -132.02254 190.80542 -223.17239 -0.00017 0.00000 0.00000 0.00000 + C -0.46583 3.64939 -0.23812 0.00617 -0.07727 -0.00354 -876.94884 -84.24362 116.81945 0.01364 0.00000 0.00000 0.00000 + C 0.93686 3.52299 -0.29634 0.02199 0.05269 0.00373 -260.23522 426.97785 653.98799 -0.00030 0.00000 0.00000 0.00000 + C 1.17140 2.56549 10.29396 0.01114 -0.02877 -0.00230 342.60037 842.06390 773.46980 -0.01836 0.00000 0.00000 0.00000 + C 4.00442 2.49752 10.15681 0.00191 0.01219 0.01523 1296.03215 -732.73053 -1357.94183 -0.01358 0.00000 0.00000 0.00000 + C 1.87580 3.79737 10.32796 -0.00555 -0.02610 -0.02256 997.99078 814.69618 936.92066 0.01326 0.00000 0.00000 0.00000 + C 3.26754 3.72589 10.19611 0.04378 0.02262 0.01168 -386.17836 172.26831 -426.29379 -0.01453 0.00000 0.00000 0.00000 + C 3.09897 -0.05670 -0.18959 -0.00740 -0.03251 -0.00628 183.45391 128.56241 -576.21417 -0.00759 0.00000 0.00000 0.00000 + C 5.92526 -0.00413 -0.28254 -0.02460 -0.02449 0.04087 215.11586 190.32672 -1255.34337 -0.02485 0.00000 0.00000 0.00000 + C 3.80257 1.13969 -0.11814 -0.03789 0.06130 -0.01535 531.69806 -509.43978 97.86433 0.00523 0.00000 0.00000 0.00000 + C 5.18573 1.24563 -0.07408 0.04743 -0.05369 -0.03018 -847.61165 1122.02824 -847.79065 0.00563 0.00000 0.00000 0.00000 + C 5.44231 0.09733 10.26334 0.01052 -0.01052 -0.01911 -469.92793 512.49606 -252.07833 -0.01227 0.00000 0.00000 0.00000 + C -0.23674 0.06006 10.23831 -0.01365 0.01962 0.00276 712.45477 -440.87603 1330.38794 -0.01354 0.00000 0.00000 0.00000 + C 6.15141 1.34912 10.24730 0.00688 -0.04268 0.00436 14.90228 237.47464 -449.80493 0.01119 0.00000 0.00000 0.00000 + C 7.57735 1.31602 10.24206 -0.00805 -0.01974 -0.00383 -1335.91953 0.47481 255.53852 -0.00547 0.00000 0.00000 0.00000 + C 3.05910 2.42167 -0.27957 0.05813 -0.03952 0.01703 -1073.43561 328.17203 306.76145 -0.00927 0.00000 0.00000 0.00000 + C 5.93490 2.42952 -0.14568 -0.01078 0.01234 0.00494 -567.83438 -783.31608 -381.44822 -0.00052 0.00000 0.00000 0.00000 + C 3.84404 3.62854 -0.25784 -0.08175 0.00757 0.01214 134.30419 590.50987 -746.17527 0.01303 0.00000 0.00000 0.00000 + C 5.19408 3.66083 -0.18235 0.06873 0.00704 -0.01012 -859.36815 -457.83517 966.69671 0.01277 0.00000 0.00000 0.00000 + C 5.44057 2.53435 10.25689 -0.01710 0.02653 -0.02550 543.05749 228.20226 498.87234 0.00670 0.00000 0.00000 0.00000 + C -0.25499 2.53537 10.22351 0.02820 -0.00725 0.01024 505.50911 -57.26862 -1103.24116 0.01656 0.00000 0.00000 0.00000 + C 6.15688 3.77018 10.14535 -0.01218 0.00704 0.03069 273.73829 714.44724 -285.78440 -0.01167 0.00000 0.00000 0.00000 + C 7.57431 3.74197 10.22612 -0.01144 0.02885 -0.00912 393.86349 -863.19327 1102.71451 0.00897 0.00000 0.00000 0.00000 +32 +time= 278.000 (fs) Energy= -186.51227 (Hartree) Temperature= 613.872 (Given Temp.= 821.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.33409 -0.11759 -0.23930 -0.01433 0.09120 -0.01773 -420.77816 -324.14465 675.53937 0.01235 0.00000 0.00000 0.00000 + C 1.65144 -0.13803 -0.23110 0.01677 -0.01680 -0.01555 -113.02900 -759.41604 795.97685 0.00062 0.00000 0.00000 0.00000 + C -0.48711 1.17361 -0.35183 0.01587 -0.05156 0.02335 -129.39903 899.54972 -308.43347 -0.00985 0.00000 0.00000 0.00000 + C 0.93643 1.03119 -0.35899 0.00818 0.08493 0.01112 -161.76282 -1113.46364 -88.94014 -0.00060 0.00000 0.00000 0.00000 + C 1.17161 0.10091 10.25065 0.00229 -0.01113 0.01478 -80.05061 -64.21403 -576.35808 0.02117 0.00000 0.00000 0.00000 + C 4.04362 0.07806 10.23689 -0.02260 -0.06145 -0.00679 1864.90988 349.83104 710.45494 0.01205 0.00000 0.00000 0.00000 + C 1.90072 1.28733 10.27828 -0.01407 0.04007 -0.01004 -104.26129 -198.42854 -623.60812 -0.01475 0.00000 0.00000 0.00000 + C 3.31873 1.23197 10.18713 -0.00910 0.06316 0.01033 -523.75701 -1228.67713 315.41174 0.02122 0.00000 0.00000 0.00000 + C 7.36052 2.39184 -0.18451 -0.02183 0.00972 -0.01831 266.61128 295.80641 -19.17467 -0.00853 0.00000 0.00000 0.00000 + C 1.68644 2.34045 -0.33420 -0.05427 -0.02659 0.00142 -356.11362 95.64932 -232.78288 -0.00109 0.00000 0.00000 0.00000 + C -0.47475 3.64524 -0.23705 0.01517 -0.06988 -0.00241 -891.78985 -415.12816 107.26843 0.01485 0.00000 0.00000 0.00000 + C 0.93507 3.52969 -0.28934 0.01783 0.04113 0.00251 -179.32184 669.82727 700.29340 -0.00143 0.00000 0.00000 0.00000 + C 1.17546 2.57309 10.30196 0.01297 -0.03474 -0.00568 405.74405 759.63495 799.81731 -0.02098 0.00000 0.00000 0.00000 + C 4.01807 2.49037 10.14324 -0.01645 0.01653 0.01948 1364.62748 -715.37438 -1356.92147 -0.01795 0.00000 0.00000 0.00000 + C 1.88601 3.80480 10.33681 -0.01490 -0.03047 -0.02424 1021.11234 742.28670 885.17672 0.01550 0.00000 0.00000 0.00000 + C 3.26535 3.72865 10.19214 0.06262 0.01607 0.01214 -218.97475 276.02869 -396.80637 -0.01800 0.00000 0.00000 0.00000 + C 3.10058 -0.05673 -0.19589 -0.00885 -0.03126 -0.00455 160.70402 -2.98139 -629.71794 -0.00745 0.00000 0.00000 0.00000 + C 5.92647 -0.00317 -0.29395 -0.03099 -0.02664 0.04541 121.07931 95.60775 -1141.04361 -0.02939 0.00000 0.00000 0.00000 + C 3.80653 1.13695 -0.11777 -0.05027 0.06660 -0.01670 396.19984 -273.88846 37.45842 0.00416 0.00000 0.00000 0.00000 + C 5.17887 1.25510 -0.08423 0.05453 -0.06815 -0.02947 -686.51927 947.23504 -1015.08690 0.01164 0.00000 0.00000 0.00000 + C 5.43783 0.10225 10.25989 0.02711 -0.01219 -0.01781 -447.35338 491.90196 -344.72925 -0.00837 0.00000 0.00000 0.00000 + C -0.22986 0.05628 10.25236 -0.02592 0.02120 -0.00010 687.95051 -378.46278 1404.15986 -0.01529 0.00000 0.00000 0.00000 + C 6.15186 1.34980 10.24277 0.00249 -0.03989 0.00632 44.71249 67.99423 -452.36857 0.01478 0.00000 0.00000 0.00000 + C 7.56303 1.31519 10.24457 0.01419 -0.02118 -0.00499 -1432.33852 -83.03750 251.25375 -0.00899 0.00000 0.00000 0.00000 + C 3.05033 2.42343 -0.27564 0.06596 -0.03895 0.01563 -877.60364 176.26698 393.12136 -0.01063 0.00000 0.00000 0.00000 + C 5.92850 2.42184 -0.14946 -0.00432 0.02522 0.00614 -639.95902 -767.70136 -378.39481 -0.00101 0.00000 0.00000 0.00000 + C 3.84198 3.63504 -0.26513 -0.08501 -0.00093 0.01416 -205.30284 650.11242 -729.64852 0.01569 0.00000 0.00000 0.00000 + C 5.18799 3.65633 -0.17266 0.07552 0.01192 -0.01507 -608.68523 -449.44522 968.98673 0.01069 0.00000 0.00000 0.00000 + C 5.44553 2.53786 10.26103 -0.01659 0.02690 -0.02908 496.06831 351.07790 414.25407 0.00867 0.00000 0.00000 0.00000 + C -0.24851 2.53446 10.21240 0.02135 -0.01246 0.01509 648.43547 -90.61623 -1111.46013 0.01591 0.00000 0.00000 0.00000 + C 6.15923 3.77795 10.14366 -0.01149 0.00111 0.03269 235.00635 777.60015 -169.30432 -0.01645 0.00000 0.00000 0.00000 + C 7.57794 3.73415 10.23728 -0.01188 0.03847 -0.01168 363.83854 -781.43100 1115.60633 0.01149 0.00000 0.00000 0.00000 +32 +time= 279.000 (fs) Energy= -186.50013 (Hartree) Temperature= 585.967 (Given Temp.= 820.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.32907 -0.11713 -0.23296 -0.01129 0.09029 -0.02058 -502.01055 46.32821 633.35298 0.01139 0.00000 0.00000 0.00000 + C 1.65096 -0.14671 -0.22341 0.01765 -0.00637 -0.01708 -47.50106 -867.63193 768.91298 0.00238 0.00000 0.00000 0.00000 + C -0.48780 1.18086 -0.35408 0.01708 -0.06160 0.02436 -68.48870 725.07401 -224.64100 -0.00994 0.00000 0.00000 0.00000 + C 0.93508 1.02311 -0.35946 0.00705 0.09103 0.01149 -135.01729 -808.09819 -46.24882 -0.00179 0.00000 0.00000 0.00000 + C 1.17087 0.09977 10.24523 0.00571 -0.00773 0.01799 -74.27695 -114.47256 -541.94271 0.02314 0.00000 0.00000 0.00000 + C 4.06223 0.07912 10.24405 -0.05045 -0.06251 -0.00934 1860.21228 106.64714 716.34305 0.01646 0.00000 0.00000 0.00000 + C 1.89903 1.28695 10.27131 -0.01313 0.04115 -0.00748 -168.94779 -38.38510 -696.62911 -0.01427 0.00000 0.00000 0.00000 + C 3.31285 1.22176 10.19088 0.00499 0.07079 0.00750 -587.84758 -1021.15211 374.49470 0.01855 0.00000 0.00000 0.00000 + C 7.36239 2.39535 -0.18549 -0.03036 0.00343 -0.01840 187.18477 351.41651 -97.71368 -0.00644 0.00000 0.00000 0.00000 + C 1.68041 2.34032 -0.33658 -0.05244 -0.02658 0.00304 -603.34875 -12.30079 -238.19052 -0.00259 0.00000 0.00000 0.00000 + C -0.48346 3.63793 -0.23603 0.02204 -0.05464 -0.00133 -871.07976 -731.36329 102.24696 0.01499 0.00000 0.00000 0.00000 + C 0.93394 3.53846 -0.28189 0.01251 0.02597 0.00097 -112.54667 876.71384 745.05586 -0.00155 0.00000 0.00000 0.00000 + C 1.18026 2.57958 10.31011 0.01389 -0.03936 -0.00927 480.49635 649.58821 814.74252 -0.02228 0.00000 0.00000 0.00000 + C 4.03168 2.48356 10.12984 -0.03345 0.02070 0.02359 1361.54766 -680.25972 -1340.69607 -0.02098 0.00000 0.00000 0.00000 + C 1.89609 3.81129 10.34507 -0.02286 -0.03358 -0.02566 1007.85058 649.47628 825.65420 0.01677 0.00000 0.00000 0.00000 + C 3.26571 3.73223 10.18850 0.07771 0.00929 0.01245 35.56787 357.56842 -364.78514 -0.02063 0.00000 0.00000 0.00000 + C 3.10189 -0.05808 -0.20269 -0.01117 -0.02716 -0.00261 131.07572 -135.51905 -679.76763 -0.00649 0.00000 0.00000 0.00000 + C 5.92643 -0.00329 -0.30400 -0.03505 -0.02764 0.04899 -4.27907 -12.54527 -1004.47149 -0.03167 0.00000 0.00000 0.00000 + C 3.80856 1.13690 -0.11808 -0.05867 0.06797 -0.01775 202.61922 -5.15509 -31.47231 0.00233 0.00000 0.00000 0.00000 + C 5.17398 1.26215 -0.09612 0.05686 -0.08014 -0.02827 -489.04815 704.81562 -1189.48464 0.01686 0.00000 0.00000 0.00000 + C 5.43429 0.10689 10.25552 0.04402 -0.01392 -0.01615 -354.36283 464.26615 -437.01599 -0.00319 0.00000 0.00000 0.00000 + C -0.22374 0.05320 10.26708 -0.03677 0.02159 -0.00307 611.72428 -307.12989 1472.23346 -0.01609 0.00000 0.00000 0.00000 + C 6.15243 1.34883 10.23830 -0.00333 -0.03401 0.00798 57.44888 -97.64009 -447.72638 0.01753 0.00000 0.00000 0.00000 + C 7.54861 1.31342 10.24699 0.03706 -0.02123 -0.00596 -1442.14222 -176.78169 242.32825 -0.01157 0.00000 0.00000 0.00000 + C 3.04391 2.42363 -0.27086 0.06775 -0.03716 0.01357 -641.05903 19.89366 478.47007 -0.01127 0.00000 0.00000 0.00000 + C 5.92161 2.41486 -0.15317 0.00330 0.03707 0.00709 -689.50228 -698.37126 -370.89708 -0.00090 0.00000 0.00000 0.00000 + C 3.83623 3.64182 -0.27219 -0.07925 -0.01033 0.01652 -575.36929 677.92002 -705.32674 0.01748 0.00000 0.00000 0.00000 + C 5.18481 3.65213 -0.16314 0.07402 0.01586 -0.02005 -318.53347 -420.90753 952.39313 0.00720 0.00000 0.00000 0.00000 + C 5.45003 2.54269 10.26415 -0.01480 0.02458 -0.03212 450.02000 482.15684 311.25382 0.00971 0.00000 0.00000 0.00000 + C -0.24080 2.53298 10.20138 0.01274 -0.01590 0.02000 770.53036 -147.79279 -1101.83058 0.01383 0.00000 0.00000 0.00000 + C 6.16121 3.78616 10.14327 -0.00996 -0.00531 0.03401 197.79885 820.25719 -39.17241 -0.02037 0.00000 0.00000 0.00000 + C 7.58126 3.72759 10.24849 -0.01135 0.04557 -0.01399 331.28463 -656.61575 1120.53030 0.01337 0.00000 0.00000 0.00000 +32 +time= 280.000 (fs) Energy= -186.49059 (Hartree) Temperature= 571.419 (Given Temp.= 819.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.32331 -0.11282 -0.22718 -0.00588 0.08210 -0.02301 -575.56879 431.54877 578.44518 0.00942 0.00000 0.00000 0.00000 + C 1.65121 -0.15610 -0.21605 0.01778 0.00774 -0.01860 24.88870 -939.05466 735.80044 0.00379 0.00000 0.00000 0.00000 + C -0.48779 1.18587 -0.35541 0.01669 -0.06771 0.02520 0.42710 500.97453 -132.89493 -0.00954 0.00000 0.00000 0.00000 + C 0.93396 1.01848 -0.35946 0.00665 0.09256 0.01203 -112.01908 -463.45633 0.05593 -0.00327 0.00000 0.00000 0.00000 + C 1.17033 0.09824 10.24030 0.00871 -0.00413 0.02094 -53.85597 -153.11871 -493.45827 0.02390 0.00000 0.00000 0.00000 + C 4.07964 0.07759 10.25119 -0.07814 -0.05902 -0.01172 1741.49688 -152.97371 713.33757 0.01981 0.00000 0.00000 0.00000 + C 1.89670 1.28829 10.26367 -0.01116 0.03986 -0.00468 -233.28641 134.10755 -764.07211 -0.01306 0.00000 0.00000 0.00000 + C 3.30688 1.21403 10.19513 0.01929 0.07392 0.00461 -596.76163 -773.24475 425.40365 0.01473 0.00000 0.00000 0.00000 + C 7.36307 2.39919 -0.18730 -0.03742 -0.00533 -0.01830 68.02264 383.94741 -180.79579 -0.00351 0.00000 0.00000 0.00000 + C 1.67184 2.33907 -0.33896 -0.04585 -0.02467 0.00508 -856.57858 -125.66774 -237.53184 -0.00463 0.00000 0.00000 0.00000 + C -0.49168 3.62792 -0.23501 0.02682 -0.03230 -0.00024 -822.21590 -1000.49558 101.78073 0.01423 0.00000 0.00000 0.00000 + C 0.93329 3.54878 -0.27401 0.00616 0.00781 -0.00086 -65.28542 1031.70878 787.22346 -0.00054 0.00000 0.00000 0.00000 + C 1.18590 2.58474 10.31828 0.01370 -0.04243 -0.01299 563.98989 515.91479 817.07898 -0.02216 0.00000 0.00000 0.00000 + C 4.04458 2.47729 10.11674 -0.04802 0.02473 0.02752 1289.37554 -627.30703 -1309.35895 -0.02265 0.00000 0.00000 0.00000 + C 1.90571 3.81669 10.35266 -0.02839 -0.03541 -0.02690 962.48783 540.29883 759.05790 0.01685 0.00000 0.00000 0.00000 + C 3.26937 3.73638 10.18519 0.08735 0.00257 0.01269 366.90055 415.23450 -330.70209 -0.02240 0.00000 0.00000 0.00000 + C 3.10279 -0.06066 -0.20994 -0.01461 -0.02023 -0.00048 90.41286 -257.65068 -725.66488 -0.00458 0.00000 0.00000 0.00000 + C 5.92490 -0.00460 -0.31248 -0.03670 -0.02730 0.05152 -153.10945 -130.38692 -848.18499 -0.03151 0.00000 0.00000 0.00000 + C 3.80820 1.13972 -0.11917 -0.06217 0.06546 -0.01858 -35.81152 282.76962 -108.40655 -0.00018 0.00000 0.00000 0.00000 + C 5.17125 1.26616 -0.10983 0.05410 -0.08890 -0.02649 -272.98667 401.03786 -1370.27951 0.02072 0.00000 0.00000 0.00000 + C 5.43243 0.11118 10.25024 0.05909 -0.01567 -0.01427 -185.85102 428.98696 -527.93834 0.00289 0.00000 0.00000 0.00000 + C -0.21887 0.05089 10.28242 -0.04532 0.02092 -0.00614 487.12226 -231.30774 1534.49797 -0.01592 0.00000 0.00000 0.00000 + C 6.15290 1.34636 10.23393 -0.00954 -0.02541 0.00929 46.25358 -246.86713 -436.88290 0.01938 0.00000 0.00000 0.00000 + C 7.53502 1.31066 10.24929 0.05905 -0.02008 -0.00674 -1358.80717 -275.87144 229.39756 -0.01302 0.00000 0.00000 0.00000 + C 3.04005 2.42227 -0.26525 0.06331 -0.03432 0.01086 -386.59266 -136.68652 560.43244 -0.01123 0.00000 0.00000 0.00000 + C 5.91450 2.40909 -0.15677 0.01135 0.04674 0.00770 -710.81524 -576.94791 -359.89193 -0.00013 0.00000 0.00000 0.00000 + C 3.82682 3.64851 -0.27890 -0.06479 -0.02065 0.01930 -940.86809 668.81531 -671.42328 0.01831 0.00000 0.00000 0.00000 + C 5.18460 3.64837 -0.15398 0.06454 0.01900 -0.02502 -20.98158 -375.20839 916.05829 0.00265 0.00000 0.00000 0.00000 + C 5.45413 2.54880 10.26606 -0.01223 0.01968 -0.03456 410.27027 611.04877 190.93652 0.00985 0.00000 0.00000 0.00000 + C -0.23216 2.53076 10.19064 0.00295 -0.01697 0.02493 863.97923 -222.80988 -1073.48449 0.01038 0.00000 0.00000 0.00000 + C 6.16286 3.79455 10.14430 -0.00751 -0.01193 0.03454 165.67349 839.68719 102.98309 -0.02313 0.00000 0.00000 0.00000 + C 7.58426 3.72262 10.25967 -0.00985 0.04948 -0.01607 300.09439 -497.02578 1118.48115 0.01454 0.00000 0.00000 0.00000 +32 +time= 281.000 (fs) Energy= -186.48434 (Hartree) Temperature= 579.247 (Given Temp.= 818.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.31700 -0.10478 -0.22206 0.00108 0.06798 -0.02497 -631.44391 803.23920 511.73324 0.00666 0.00000 0.00000 0.00000 + C 1.65223 -0.16567 -0.20909 0.01726 0.02471 -0.02022 101.73407 -956.60039 696.25073 0.00470 0.00000 0.00000 0.00000 + C -0.48708 1.18828 -0.35574 0.01439 -0.06956 0.02577 71.31743 240.40320 -33.10753 -0.00886 0.00000 0.00000 0.00000 + C 0.93306 1.01752 -0.35895 0.00683 0.08951 0.01276 -89.80481 -95.37311 51.05159 -0.00487 0.00000 0.00000 0.00000 + C 1.17013 0.09645 10.23599 0.01100 -0.00058 0.02354 -19.74317 -178.86763 -431.12100 0.02348 0.00000 0.00000 0.00000 + C 4.09467 0.07348 10.25821 -0.10177 -0.05186 -0.01387 1503.24919 -411.77940 701.81656 0.02190 0.00000 0.00000 0.00000 + C 1.89377 1.29139 10.25542 -0.00794 0.03622 -0.00168 -293.17766 310.52528 -825.03414 -0.01110 0.00000 0.00000 0.00000 + C 3.30141 1.20902 10.19981 0.03240 0.07335 0.00167 -546.90691 -500.92214 467.73223 0.01016 0.00000 0.00000 0.00000 + C 7.36220 2.40301 -0.18998 -0.04260 -0.01612 -0.01805 -87.19830 381.91065 -268.28635 0.00002 0.00000 0.00000 0.00000 + C 1.66087 2.33669 -0.34125 -0.03497 -0.02092 0.00758 -1097.21330 -237.17253 -228.80817 -0.00705 0.00000 0.00000 0.00000 + C -0.49921 3.61601 -0.23395 0.03001 -0.00488 0.00088 -752.49782 -1191.34313 106.14369 0.01282 0.00000 0.00000 0.00000 + C 0.93286 3.55998 -0.26576 -0.00103 -0.01242 -0.00298 -42.64548 1120.21534 825.73438 0.00141 0.00000 0.00000 0.00000 + C 1.19243 2.58838 10.32634 0.01220 -0.04374 -0.01678 652.45106 363.44245 805.71337 -0.02059 0.00000 0.00000 0.00000 + C 4.05612 2.47173 10.10411 -0.05920 0.02851 0.03121 1154.74297 -555.98910 -1262.90177 -0.02309 0.00000 0.00000 0.00000 + C 1.91465 3.82088 10.35952 -0.03070 -0.03606 -0.02815 893.64861 418.94430 685.54425 0.01557 0.00000 0.00000 0.00000 + C 3.27695 3.74087 10.18224 0.09018 -0.00380 0.01310 757.42865 448.42691 -294.63760 -0.02319 0.00000 0.00000 0.00000 + C 3.10312 -0.06423 -0.21761 -0.01916 -0.01063 0.00188 33.24080 -357.38015 -766.71450 -0.00182 0.00000 0.00000 0.00000 + C 5.92173 -0.00713 -0.31923 -0.03590 -0.02555 0.05291 -317.14117 -253.32398 -675.07137 -0.02901 0.00000 0.00000 0.00000 + C 3.80518 1.14548 -0.12110 -0.06007 0.05902 -0.01930 -301.67671 575.83886 -193.16460 -0.00306 0.00000 0.00000 0.00000 + C 5.17067 1.26661 -0.12539 0.04660 -0.09330 -0.02417 -57.96300 45.11913 -1556.38552 0.02275 0.00000 0.00000 0.00000 + C 5.43298 0.11504 10.24407 0.06945 -0.01747 -0.01216 55.06095 385.47510 -616.94443 0.00920 0.00000 0.00000 0.00000 + C -0.21566 0.04934 10.29833 -0.05074 0.01948 -0.00932 320.88377 -154.92087 1590.73846 -0.01486 0.00000 0.00000 0.00000 + C 6.15298 1.34268 10.22972 -0.01480 -0.01460 0.01021 8.24956 -368.01323 -420.95197 0.02035 0.00000 0.00000 0.00000 + C 7.52321 1.30691 10.25142 0.07857 -0.01787 -0.00722 -1181.03197 -375.95574 213.03348 -0.01331 0.00000 0.00000 0.00000 + C 3.03866 2.41937 -0.25889 0.05314 -0.03023 0.00749 -138.56562 -289.73504 636.54692 -0.01058 0.00000 0.00000 0.00000 + C 5.90749 2.40499 -0.16023 0.01904 0.05284 0.00800 -700.78485 -409.49981 -346.58071 0.00116 0.00000 0.00000 0.00000 + C 3.81416 3.65468 -0.28516 -0.04353 -0.03171 0.02238 -1266.44723 617.03220 -625.60878 0.01818 0.00000 0.00000 0.00000 + C 5.18711 3.64523 -0.14539 0.04881 0.02137 -0.02986 251.90091 -314.68825 858.93361 -0.00246 0.00000 0.00000 0.00000 + C 5.45793 2.55607 10.26660 -0.00953 0.01256 -0.03635 380.39007 727.37090 54.37279 0.00922 0.00000 0.00000 0.00000 + C -0.22293 2.52769 10.18039 -0.00736 -0.01554 0.02988 922.87485 -306.85156 -1025.34301 0.00572 0.00000 0.00000 0.00000 + C 6.16429 3.80289 10.14685 -0.00418 -0.01854 0.03424 142.69771 834.11608 255.09057 -0.02447 0.00000 0.00000 0.00000 + C 7.58700 3.71948 10.27077 -0.00758 0.04998 -0.01800 274.37133 -313.64353 1110.22555 0.01499 0.00000 0.00000 0.00000 +32 +time= 282.000 (fs) Energy= -186.48133 (Hartree) Temperature= 614.015 (Given Temp.= 817.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.31038 -0.09341 -0.21772 0.00847 0.04951 -0.02640 -662.24553 1137.23450 434.24740 0.00345 0.00000 0.00000 0.00000 + C 1.65404 -0.17472 -0.20260 0.01600 0.04294 -0.02180 180.83525 -905.23365 649.29445 0.00506 0.00000 0.00000 0.00000 + C -0.48571 1.18786 -0.35499 0.01011 -0.06692 0.02602 136.48033 -41.80213 74.52871 -0.00800 0.00000 0.00000 0.00000 + C 0.93240 1.02032 -0.35786 0.00737 0.08208 0.01358 -65.78238 279.71929 108.09530 -0.00630 0.00000 0.00000 0.00000 + C 1.17039 0.09453 10.23243 0.01233 0.00270 0.02586 25.93070 -191.38599 -355.29530 0.02197 0.00000 0.00000 0.00000 + C 4.10622 0.06692 10.26503 -0.11728 -0.04166 -0.01582 1154.99164 -655.34404 682.18510 0.02271 0.00000 0.00000 0.00000 + C 1.89033 1.29621 10.24663 -0.00326 0.03017 0.00145 -343.34762 481.87839 -878.51490 -0.00844 0.00000 0.00000 0.00000 + C 3.29701 1.20685 10.20482 0.04295 0.06984 -0.00127 -439.86122 -217.26037 501.02511 0.00522 0.00000 0.00000 0.00000 + C 7.35946 2.40636 -0.19358 -0.04544 -0.02789 -0.01765 -273.16677 334.81178 -360.11227 0.00376 0.00000 0.00000 0.00000 + C 1.64780 2.33330 -0.34334 -0.02081 -0.01539 0.01050 -1307.39920 -339.40815 -209.47084 -0.00958 0.00000 0.00000 0.00000 + C -0.50588 3.60322 -0.23279 0.03208 0.02462 0.00201 -667.14031 -1278.93805 115.77118 0.01097 0.00000 0.00000 0.00000 + C 0.93237 3.57128 -0.25716 -0.00870 -0.03318 -0.00532 -49.38650 1130.23587 859.31714 0.00390 0.00000 0.00000 0.00000 + C 1.19984 2.59036 10.33413 0.00929 -0.04302 -0.02056 740.91953 197.88092 779.51666 -0.01762 0.00000 0.00000 0.00000 + C 4.06580 2.46707 10.09210 -0.06625 0.03204 0.03465 967.88324 -465.99109 -1201.13672 -0.02259 0.00000 0.00000 0.00000 + C 1.92278 3.82377 10.36556 -0.02957 -0.03558 -0.02944 813.28331 289.14116 604.29442 0.01286 0.00000 0.00000 0.00000 + C 3.28878 3.74544 10.17969 0.08547 -0.00986 0.01371 1183.22044 457.40389 -255.55420 -0.02275 0.00000 0.00000 0.00000 + C 3.10266 -0.06846 -0.22563 -0.02445 0.00101 0.00437 -46.31635 -422.63825 -801.79643 0.00150 0.00000 0.00000 0.00000 + C 5.91685 -0.01089 -0.32411 -0.03263 -0.02236 0.05308 -487.49828 -376.16010 -488.07922 -0.02452 0.00000 0.00000 0.00000 + C 3.79944 1.15407 -0.12396 -0.05224 0.04842 -0.01998 -573.93081 858.98587 -286.10083 -0.00584 0.00000 0.00000 0.00000 + C 5.17204 1.26312 -0.14286 0.03540 -0.09215 -0.02098 136.85839 -348.94477 -1746.47686 0.02263 0.00000 0.00000 0.00000 + C 5.43652 0.11837 10.23704 0.07212 -0.01929 -0.00978 353.36374 332.81463 -703.30162 0.01498 0.00000 0.00000 0.00000 + C -0.21443 0.04853 10.31473 -0.05242 0.01749 -0.01259 123.22698 -80.83917 1640.30225 -0.01296 0.00000 0.00000 0.00000 + C 6.15244 1.33817 10.22570 -0.01757 -0.00234 0.01074 -54.17860 -450.73295 -401.20637 0.02058 0.00000 0.00000 0.00000 + C 7.51407 1.30217 10.25336 0.09379 -0.01456 -0.00742 -913.32308 -473.02202 194.22588 -0.01262 0.00000 0.00000 0.00000 + C 3.03946 2.41502 -0.25185 0.03836 -0.02454 0.00354 79.53846 -434.47851 704.02716 -0.00934 0.00000 0.00000 0.00000 + C 5.90090 2.40291 -0.16355 0.02540 0.05410 0.00787 -659.14798 -207.88319 -332.07496 0.00271 0.00000 0.00000 0.00000 + C 3.79893 3.65985 -0.29081 -0.01810 -0.04299 0.02555 -1522.47437 516.82571 -565.63691 0.01709 0.00000 0.00000 0.00000 + C 5.19185 3.64281 -0.13759 0.02913 0.02279 -0.03431 473.51033 -241.53925 780.14496 -0.00750 0.00000 0.00000 0.00000 + C 5.46155 2.56429 10.26563 -0.00734 0.00369 -0.03745 361.23963 821.54150 -97.14484 0.00802 0.00000 0.00000 0.00000 + C -0.21350 2.52379 10.17083 -0.01740 -0.01183 0.03479 943.38577 -390.15255 -955.91198 0.00008 0.00000 0.00000 0.00000 + C 6.16562 3.81092 10.15100 0.00006 -0.02488 0.03306 132.95957 802.10104 414.89588 -0.02420 0.00000 0.00000 0.00000 + C 7.58958 3.71829 10.28173 -0.00476 0.04715 -0.01980 257.57169 -118.82030 1095.94265 0.01475 0.00000 0.00000 0.00000 +32 +time= 283.000 (fs) Energy= -186.48085 (Hartree) Temperature= 676.119 (Given Temp.= 816.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.30373 -0.07927 -0.21425 0.01510 0.02822 -0.02721 -664.72584 1414.01424 347.12358 0.00018 0.00000 0.00000 0.00000 + C 1.65663 -0.18247 -0.19666 0.01365 0.06045 -0.02332 259.42623 -775.19039 594.25255 0.00484 0.00000 0.00000 0.00000 + C -0.48384 1.18457 -0.35310 0.00411 -0.05981 0.02582 187.41463 -328.98705 189.56223 -0.00691 0.00000 0.00000 0.00000 + C 0.93202 1.02677 -0.35614 0.00775 0.07051 0.01442 -38.28329 645.18569 172.13530 -0.00727 0.00000 0.00000 0.00000 + C 1.17119 0.09262 10.22977 0.01259 0.00558 0.02791 79.90061 -191.02931 -265.94466 0.01943 0.00000 0.00000 0.00000 + C 4.11345 0.05821 10.27157 -0.12138 -0.02869 -0.01774 723.13267 -870.74196 654.50156 0.02233 0.00000 0.00000 0.00000 + C 1.88656 1.30259 10.23740 0.00293 0.02175 0.00470 -377.18830 638.25781 -923.46892 -0.00512 0.00000 0.00000 0.00000 + C 3.29418 1.20752 10.21006 0.04993 0.06411 -0.00423 -282.70388 67.23554 524.72739 0.00015 0.00000 0.00000 0.00000 + C 7.35464 2.40871 -0.19814 -0.04540 -0.03888 -0.01697 -482.40808 235.61610 -456.17018 0.00723 0.00000 0.00000 0.00000 + C 1.63308 2.32905 -0.34511 -0.00466 -0.00808 0.01370 -1471.97423 -424.65210 -176.99366 -0.01186 0.00000 0.00000 0.00000 + C -0.51157 3.59073 -0.23148 0.03317 0.05275 0.00316 -569.47139 -1248.58664 131.03099 0.00879 0.00000 0.00000 0.00000 + C 0.93148 3.58183 -0.24830 -0.01612 -0.05248 -0.00772 -89.29725 1054.78805 886.62181 0.00642 0.00000 0.00000 0.00000 + C 1.20807 2.59062 10.34150 0.00482 -0.04010 -0.02419 823.49777 26.34660 737.35097 -0.01339 0.00000 0.00000 0.00000 + C 4.07323 2.46350 10.08087 -0.06869 0.03513 0.03781 742.27465 -356.76528 -1123.57880 -0.02143 0.00000 0.00000 0.00000 + C 1.93013 3.82532 10.37070 -0.02541 -0.03402 -0.03084 734.76064 154.55380 514.13757 0.00873 0.00000 0.00000 0.00000 + C 3.30494 3.74986 10.17757 0.07300 -0.01587 0.01451 1615.66118 442.04344 -212.10120 -0.02078 0.00000 0.00000 0.00000 + C 3.10113 -0.07289 -0.23393 -0.02983 0.01377 0.00694 -153.05280 -442.91895 -829.86069 0.00496 0.00000 0.00000 0.00000 + C 5.91030 -0.01582 -0.32702 -0.02682 -0.01779 0.05199 -654.69828 -493.18824 -290.66527 -0.01849 0.00000 0.00000 0.00000 + C 3.79115 1.16522 -0.12784 -0.03916 0.03327 -0.02074 -829.60181 1114.93778 -387.77482 -0.00796 0.00000 0.00000 0.00000 + C 5.17499 1.25551 -0.16223 0.02168 -0.08428 -0.01673 295.43759 -761.31395 -1937.34707 0.02023 0.00000 0.00000 0.00000 + C 5.44332 0.12107 10.22918 0.06507 -0.02127 -0.00697 680.76542 270.09644 -785.82520 0.01960 0.00000 0.00000 0.00000 + C -0.21536 0.04842 10.33155 -0.05000 0.01521 -0.01590 -92.67071 -11.13394 1682.09105 -0.01027 0.00000 0.00000 0.00000 + C 6.15112 1.33330 10.22192 -0.01651 0.01057 0.01090 -132.10494 -486.92917 -378.86679 0.02017 0.00000 0.00000 0.00000 + C 7.50840 1.29655 10.25510 0.10316 -0.01015 -0.00732 -567.41664 -562.49793 173.91640 -0.01126 0.00000 0.00000 0.00000 + C 3.04193 2.40938 -0.24425 0.02033 -0.01663 -0.00089 247.37937 -564.17645 759.99499 -0.00752 0.00000 0.00000 0.00000 + C 5.89501 2.40302 -0.16673 0.02970 0.04949 0.00724 -589.40735 10.21239 -317.92126 0.00423 0.00000 0.00000 0.00000 + C 3.78205 3.66349 -0.29571 0.00851 -0.05342 0.02859 -1688.01531 363.95847 -489.83772 0.01497 0.00000 0.00000 0.00000 + C 5.19810 3.64123 -0.13079 0.00778 0.02304 -0.03805 624.98140 -158.62902 679.51565 -0.01186 0.00000 0.00000 0.00000 + C 5.46506 2.57314 10.26301 -0.00617 -0.00638 -0.03782 350.99995 885.01431 -262.16426 0.00643 0.00000 0.00000 0.00000 + C -0.20426 2.51915 10.16220 -0.02631 -0.00636 0.03954 924.19730 -463.20944 -863.50504 -0.00625 0.00000 0.00000 0.00000 + C 6.16703 3.81834 10.15679 0.00498 -0.03079 0.03104 140.92615 742.84685 579.66861 -0.02225 0.00000 0.00000 0.00000 + C 7.59210 3.71904 10.29249 -0.00193 0.04132 -0.02138 252.26456 74.84232 1075.39491 0.01391 0.00000 0.00000 0.00000 +32 +time= 284.000 (fs) Energy= -186.48145 (Hartree) Temperature= 761.039 (Given Temp.= 815.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.29733 -0.06309 -0.21173 0.02022 0.00522 -0.02723 -640.04533 1618.41782 251.94510 -0.00280 0.00000 0.00000 0.00000 + C 1.65996 -0.18811 -0.19135 0.00956 0.07498 -0.02467 333.01516 -564.03474 530.36021 0.00411 0.00000 0.00000 0.00000 + C -0.48168 1.17854 -0.34999 -0.00304 -0.04844 0.02497 216.08584 -603.26401 310.75105 -0.00544 0.00000 0.00000 0.00000 + C 0.93195 1.03661 -0.35371 0.00750 0.05511 0.01517 -7.55574 983.83260 243.73764 -0.00750 0.00000 0.00000 0.00000 + C 1.17257 0.09084 10.22814 0.01193 0.00773 0.02964 138.27709 -178.66935 -163.01312 0.01594 0.00000 0.00000 0.00000 + C 4.11595 0.04777 10.27775 -0.11282 -0.01265 -0.01974 249.42795 -1044.79416 617.95391 0.02097 0.00000 0.00000 0.00000 + C 1.88269 1.31028 10.22781 0.01061 0.01114 0.00803 -387.17833 768.86393 -958.52564 -0.00123 0.00000 0.00000 0.00000 + C 3.29332 1.21096 10.21544 0.05275 0.05655 -0.00714 -86.96146 344.18007 537.96332 -0.00501 0.00000 0.00000 0.00000 + C 7.34760 2.40955 -0.20370 -0.04185 -0.04696 -0.01604 -704.42829 84.08509 -555.65001 0.00991 0.00000 0.00000 0.00000 + C 1.61728 2.32421 -0.34641 0.01224 0.00113 0.01704 -1579.50390 -484.37850 -129.25053 -0.01348 0.00000 0.00000 0.00000 + C -0.51619 3.57975 -0.22996 0.03287 0.07606 0.00428 -462.16279 -1098.41459 152.25296 0.00631 0.00000 0.00000 0.00000 + C 0.92984 3.59077 -0.23923 -0.02222 -0.06796 -0.01004 -163.25210 894.18048 906.55508 0.00841 0.00000 0.00000 0.00000 + C 1.21700 2.58919 10.34829 -0.00114 -0.03491 -0.02756 893.12142 -142.83051 678.25768 -0.00811 0.00000 0.00000 0.00000 + C 4.07817 2.46122 10.07057 -0.06620 0.03766 0.04061 494.08061 -228.46284 -1029.60405 -0.01984 0.00000 0.00000 0.00000 + C 1.93683 3.82551 10.37484 -0.01912 -0.03139 -0.03215 670.38825 18.90070 413.44664 0.00331 0.00000 0.00000 0.00000 + C 3.32517 3.75387 10.17594 0.05319 -0.02239 0.01533 2022.79263 400.78533 -162.98854 -0.01703 0.00000 0.00000 0.00000 + C 3.09824 -0.07700 -0.24243 -0.03424 0.02611 0.00947 -289.17059 -410.68753 -849.79533 0.00811 0.00000 0.00000 0.00000 + C 5.90223 -0.02181 -0.32789 -0.01852 -0.01216 0.04960 -807.87881 -598.35513 -86.64387 -0.01142 0.00000 0.00000 0.00000 + C 3.78069 1.17845 -0.13283 -0.02168 0.01325 -0.02154 -1045.76126 1323.01035 -499.23606 -0.00890 0.00000 0.00000 0.00000 + C 5.17905 1.24385 -0.18347 0.00670 -0.06926 -0.01126 405.38858 -1165.56631 -2124.06378 0.01574 0.00000 0.00000 0.00000 + C 5.45331 0.12302 10.22056 0.04830 -0.02340 -0.00356 998.40281 195.60056 -862.34443 0.02269 0.00000 0.00000 0.00000 + C -0.21847 0.04895 10.34870 -0.04327 0.01281 -0.01927 -311.05812 52.94147 1714.58105 -0.00688 0.00000 0.00000 0.00000 + C 6.14901 1.32859 10.21837 -0.01090 0.02339 0.01072 -210.27284 -470.98014 -355.08423 0.01919 0.00000 0.00000 0.00000 + C 7.50678 1.29016 10.25663 0.10558 -0.00448 -0.00696 -161.98924 -639.25685 153.09575 -0.00950 0.00000 0.00000 0.00000 + C 3.04542 2.40270 -0.23623 0.00047 -0.00603 -0.00562 348.69685 -668.64044 801.45598 -0.00510 0.00000 0.00000 0.00000 + C 5.89003 2.40523 -0.16979 0.03152 0.03883 0.00597 -498.04496 221.50791 -306.06098 0.00551 0.00000 0.00000 0.00000 + C 3.76453 3.66507 -0.29968 0.03366 -0.06148 0.03118 -1752.35694 158.17363 -397.34196 0.01173 0.00000 0.00000 0.00000 + C 5.20505 3.64053 -0.12521 -0.01339 0.02172 -0.04079 695.38355 -70.02263 557.97829 -0.01518 0.00000 0.00000 0.00000 + C 5.46851 2.58224 10.25862 -0.00619 -0.01718 -0.03746 345.64276 910.55624 -438.85271 0.00461 0.00000 0.00000 0.00000 + C -0.19558 2.51397 10.15473 -0.03341 0.00019 0.04403 867.26862 -517.90685 -746.65334 -0.01296 0.00000 0.00000 0.00000 + C 6.16874 3.82490 10.16426 0.01040 -0.03604 0.02822 170.55456 656.01353 746.33878 -0.01877 0.00000 0.00000 0.00000 + C 7.59469 3.72159 10.30297 0.00045 0.03294 -0.02268 259.09404 255.21485 1048.43515 0.01263 0.00000 0.00000 0.00000 +32 +time= 285.000 (fs) Energy= -186.48102 (Hartree) Temperature= 858.137 (Given Temp.= 814.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.29140 -0.04571 -0.21022 0.02322 -0.01876 -0.02637 -592.47145 1738.04647 151.06032 -0.00519 0.00000 0.00000 0.00000 + C 1.66390 -0.19090 -0.18678 0.00296 0.08444 -0.02583 393.76820 -278.66787 457.15627 0.00296 0.00000 0.00000 0.00000 + C -0.47952 1.17008 -0.34563 -0.01057 -0.03325 0.02337 216.14138 -845.91040 435.74969 -0.00343 0.00000 0.00000 0.00000 + C 0.93219 1.04939 -0.35048 0.00610 0.03620 0.01574 23.94650 1277.77210 322.94521 -0.00677 0.00000 0.00000 0.00000 + C 1.17455 0.08927 10.22768 0.01057 0.00900 0.03109 197.39551 -156.51637 -46.65624 0.01155 0.00000 0.00000 0.00000 + C 4.11379 0.03615 10.28346 -0.09264 0.00685 -0.02187 -216.06529 -1161.56268 571.01014 0.01887 0.00000 0.00000 0.00000 + C 1.87904 1.31891 10.21799 0.01955 -0.00130 0.01139 -365.27585 862.59272 -982.08750 0.00312 0.00000 0.00000 0.00000 + C 3.29464 1.21702 10.22084 0.05131 0.04747 -0.01003 132.47825 605.74618 539.84505 -0.01032 0.00000 0.00000 0.00000 + C 7.33834 2.40844 -0.21027 -0.03428 -0.05012 -0.01472 -925.06360 -110.87124 -657.46246 0.01140 0.00000 0.00000 0.00000 + C 1.60106 2.31912 -0.34705 0.02882 0.01223 0.02031 -1622.43181 -508.75119 -64.53982 -0.01409 0.00000 0.00000 0.00000 + C -0.51969 3.57134 -0.22816 0.03050 0.09181 0.00526 -349.96457 -840.62110 179.58244 0.00342 0.00000 0.00000 0.00000 + C 0.92717 3.59736 -0.23005 -0.02590 -0.07744 -0.01212 -267.70128 658.57458 918.28110 0.00936 0.00000 0.00000 0.00000 + C 1.22642 2.58619 10.35430 -0.00850 -0.02745 -0.03055 942.03790 -300.12108 601.63626 -0.00202 0.00000 0.00000 0.00000 + C 4.08059 2.46040 10.06138 -0.05896 0.03928 0.04289 241.86947 -81.82953 -918.70910 -0.01796 0.00000 0.00000 0.00000 + C 1.94313 3.82437 10.37785 -0.01205 -0.02774 -0.03329 629.32258 -113.66298 301.33180 -0.00316 0.00000 0.00000 0.00000 + C 3.34888 3.75716 10.17486 0.02695 -0.02996 0.01598 2371.10929 329.53872 -107.56672 -0.01136 0.00000 0.00000 0.00000 + C 3.09371 -0.08024 -0.25103 -0.03641 0.03616 0.01181 -452.39090 -324.20101 -860.67135 0.01054 0.00000 0.00000 0.00000 + C 5.89287 -0.02867 -0.32669 -0.00790 -0.00577 0.04592 -935.39365 -686.17123 119.31214 -0.00369 0.00000 0.00000 0.00000 + C 3.76868 1.19304 -0.13904 -0.00109 -0.01143 -0.02242 -1201.02158 1459.06607 -621.11243 -0.00840 0.00000 0.00000 0.00000 + C 5.18363 1.22854 -0.20647 -0.00858 -0.04751 -0.00470 458.33189 -1530.71866 -2299.95650 0.00962 0.00000 0.00000 0.00000 + C 5.46595 0.12410 10.21126 0.02411 -0.02544 0.00048 1264.20619 107.69295 -929.50145 0.02419 0.00000 0.00000 0.00000 + C -0.22361 0.05006 10.36606 -0.03240 0.01027 -0.02265 -514.08014 110.67492 1735.65257 -0.00289 0.00000 0.00000 0.00000 + C 6.14632 1.32459 10.21506 -0.00098 0.03515 0.01023 -269.35140 -399.71942 -330.89225 0.01763 0.00000 0.00000 0.00000 + C 7.50956 1.28319 10.25795 0.10070 0.00260 -0.00642 277.92861 -696.83414 132.60736 -0.00754 0.00000 0.00000 0.00000 + C 3.04914 2.39535 -0.22797 -0.01992 0.00758 -0.01040 371.67792 -734.56794 825.69975 -0.00210 0.00000 0.00000 0.00000 + C 5.88609 2.40923 -0.17279 0.03088 0.02298 0.00392 -393.76206 400.21535 -299.15075 0.00643 0.00000 0.00000 0.00000 + C 3.74739 3.66413 -0.30257 0.05516 -0.06548 0.03317 -1714.46773 -94.17761 -288.54787 0.00727 0.00000 0.00000 0.00000 + C 5.21185 3.64071 -0.12104 -0.03320 0.01843 -0.04229 680.19871 18.25723 417.75994 -0.01732 0.00000 0.00000 0.00000 + C 5.47191 2.59116 10.25237 -0.00731 -0.02809 -0.03636 340.07524 892.17592 -624.90178 0.00261 0.00000 0.00000 0.00000 + C -0.18781 2.50849 10.14869 -0.03817 0.00722 0.04813 777.19474 -548.30007 -604.15028 -0.01976 0.00000 0.00000 0.00000 + C 6.17099 3.83032 10.17337 0.01591 -0.04042 0.02463 225.13555 542.00517 911.39088 -0.01404 0.00000 0.00000 0.00000 + C 7.59746 3.72570 10.31312 0.00202 0.02256 -0.02361 276.62337 410.84614 1014.88558 0.01106 0.00000 0.00000 0.00000 +32 +time= 286.000 (fs) Energy= -186.47716 (Hartree) Temperature= 951.110 (Given Temp.= 813.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.28611 -0.02808 -0.20974 0.02391 -0.04311 -0.02455 -529.04483 1762.15878 47.73089 -0.00680 0.00000 0.00000 0.00000 + C 1.66820 -0.19026 -0.18304 -0.00658 0.08755 -0.02663 429.94412 64.20907 374.44183 0.00151 0.00000 0.00000 0.00000 + C -0.47768 1.15970 -0.34002 -0.01745 -0.01483 0.02093 184.06761 -1038.11983 561.26529 -0.00084 0.00000 0.00000 0.00000 + C 0.93270 1.06447 -0.34638 0.00306 0.01423 0.01608 51.35369 1508.36748 409.21624 -0.00502 0.00000 0.00000 0.00000 + C 1.17709 0.08800 10.22851 0.00895 0.00931 0.03217 254.23989 -127.56553 82.82631 0.00636 0.00000 0.00000 0.00000 + C 4.10755 0.02413 10.28858 -0.06379 0.02987 -0.02396 -623.46642 -1201.92026 511.94583 0.01643 0.00000 0.00000 0.00000 + C 1.87600 1.32799 10.20807 0.02929 -0.01517 0.01471 -303.85457 908.67821 -992.46404 0.00774 0.00000 0.00000 0.00000 + C 3.29823 1.22546 10.22614 0.04596 0.03707 -0.01287 358.91991 844.14631 529.32958 -0.01584 0.00000 0.00000 0.00000 + C 7.32708 2.40513 -0.21787 -0.02250 -0.04723 -0.01281 -1126.36889 -330.95605 -759.57056 0.01153 0.00000 0.00000 0.00000 + C 1.58509 2.31425 -0.34687 0.04433 0.02523 0.02332 -1596.77855 -487.13124 17.96911 -0.01336 0.00000 0.00000 0.00000 + C -0.52210 3.56634 -0.22604 0.02544 0.09849 0.00598 -241.03497 -500.00427 212.62958 -0.00001 0.00000 0.00000 0.00000 + C 0.92323 3.60104 -0.22083 -0.02635 -0.07946 -0.01386 -393.98421 368.21236 921.54850 0.00895 0.00000 0.00000 0.00000 + C 1.23604 2.58184 10.35938 -0.01686 -0.01795 -0.03296 962.24303 -434.97883 507.47517 0.00460 0.00000 0.00000 0.00000 + C 4.08064 2.46120 10.05347 -0.04742 0.03965 0.04452 5.31053 80.51747 -791.14472 -0.01582 0.00000 0.00000 0.00000 + C 1.94928 3.82199 10.37962 -0.00540 -0.02327 -0.03394 615.67119 -238.59939 177.52546 -0.01036 0.00000 0.00000 0.00000 + C 3.37515 3.75938 10.17440 -0.00442 -0.03883 0.01615 2627.77488 221.67262 -46.03778 -0.00374 0.00000 0.00000 0.00000 + C 3.08737 -0.08213 -0.25965 -0.03517 0.04219 0.01379 -634.50599 -189.64540 -862.00020 0.01203 0.00000 0.00000 0.00000 + C 5.88262 -0.03619 -0.32347 0.00450 0.00097 0.04114 -1025.00023 -751.82848 321.91577 0.00436 0.00000 0.00000 0.00000 + C 3.75591 1.20802 -0.14658 0.02090 -0.03981 -0.02337 -1277.52138 1497.69868 -753.85969 -0.00653 0.00000 0.00000 0.00000 + C 5.18812 1.21030 -0.23105 -0.02340 -0.02062 0.00256 449.23599 -1824.62746 -2457.70222 0.00254 0.00000 0.00000 0.00000 + C 5.48037 0.12416 10.20143 -0.00361 -0.02668 0.00501 1442.55574 5.81035 -983.17829 0.02417 0.00000 0.00000 0.00000 + C -0.23044 0.05167 10.38349 -0.01778 0.00751 -0.02611 -682.80830 161.04213 1742.97965 0.00151 0.00000 0.00000 0.00000 + C 6.14342 1.32185 10.21198 0.01201 0.04470 0.00946 -289.64759 -273.97186 -307.23001 0.01544 0.00000 0.00000 0.00000 + C 7.51679 1.27591 10.25909 0.08896 0.01123 -0.00574 723.36576 -727.45353 113.12044 -0.00543 0.00000 0.00000 0.00000 + C 3.05223 2.38789 -0.21967 -0.03956 0.02374 -0.01487 309.10652 -746.25957 830.75301 0.00145 0.00000 0.00000 0.00000 + C 5.88323 2.41445 -0.17579 0.02801 0.00375 0.00105 -285.83616 522.01257 -300.45147 0.00699 0.00000 0.00000 0.00000 + C 3.73156 3.66034 -0.30422 0.07153 -0.06380 0.03450 -1582.17377 -378.64162 -164.67183 0.00158 0.00000 0.00000 0.00000 + C 5.21765 3.64169 -0.11841 -0.05087 0.01285 -0.04252 579.54900 97.82535 262.59808 -0.01837 0.00000 0.00000 0.00000 + C 5.47521 2.59942 10.24420 -0.00905 -0.03847 -0.03449 329.33384 825.94013 -817.22173 0.00043 0.00000 0.00000 0.00000 + C -0.18120 2.50299 10.14433 -0.04024 0.01411 0.05164 661.19068 -550.37564 -435.46230 -0.02633 0.00000 0.00000 0.00000 + C 6.17405 3.83435 10.18408 0.02091 -0.04386 0.02046 306.37083 402.30259 1070.71778 -0.00850 0.00000 0.00000 0.00000 + C 7.60048 3.73102 10.32287 0.00253 0.01075 -0.02405 301.79266 531.48484 975.00629 0.00933 0.00000 0.00000 0.00000 +32 +time= 287.000 (fs) Energy= -186.46809 (Hartree) Temperature= 1022.069 (Given Temp.= 812.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.28153 -0.01127 -0.21028 0.02233 -0.06729 -0.02182 -458.25480 1681.93030 -54.03823 -0.00748 0.00000 0.00000 0.00000 + C 1.67247 -0.18585 -0.18021 -0.01903 0.08408 -0.02697 427.15641 440.53656 282.95862 -0.00011 0.00000 0.00000 0.00000 + C -0.47647 1.14808 -0.33319 -0.02267 0.00591 0.01770 120.62491 -1162.08393 683.11659 0.00217 0.00000 0.00000 0.00000 + C 0.93337 1.08105 -0.34137 -0.00186 -0.00997 0.01619 67.40516 1657.28943 501.54327 -0.00233 0.00000 0.00000 0.00000 + C 1.18016 0.08704 10.23075 0.00749 0.00867 0.03280 307.23378 -95.45069 224.49429 0.00046 0.00000 0.00000 0.00000 + C 4.09824 0.01268 10.29298 -0.03012 0.05552 -0.02580 -931.43801 -1145.22556 439.85781 0.01397 0.00000 0.00000 0.00000 + C 1.87403 1.33697 10.19819 0.03909 -0.02966 0.01802 -196.98949 897.33119 -988.08784 0.01233 0.00000 0.00000 0.00000 + C 3.30398 1.23597 10.23119 0.03745 0.02552 -0.01557 575.56226 1051.35628 505.46710 -0.02146 0.00000 0.00000 0.00000 + C 7.31420 2.39962 -0.22646 -0.00706 -0.03849 -0.01027 -1288.07670 -551.36996 -858.66904 0.01033 0.00000 0.00000 0.00000 + C 1.57007 2.31017 -0.34569 0.05831 0.03967 0.02590 -1501.66666 -408.32999 118.14901 -0.01116 0.00000 0.00000 0.00000 + C -0.52357 3.56524 -0.22353 0.01767 0.09624 0.00628 -146.85794 -110.16698 250.43371 -0.00404 0.00000 0.00000 0.00000 + C 0.91794 3.60155 -0.21167 -0.02341 -0.07372 -0.01526 -529.17942 51.59920 916.47295 0.00715 0.00000 0.00000 0.00000 + C 1.24551 2.57647 10.36335 -0.02573 -0.00690 -0.03473 946.90071 -536.86062 396.82703 0.01142 0.00000 0.00000 0.00000 + C 4.07868 2.46374 10.04699 -0.03235 0.03827 0.04524 -196.17232 253.96514 -648.13854 -0.01337 0.00000 0.00000 0.00000 + C 1.95557 3.81847 10.38006 -0.00019 -0.01824 -0.03398 628.76616 -351.61746 43.37920 -0.01790 0.00000 0.00000 0.00000 + C 3.40278 3.76008 10.17460 -0.03882 -0.04849 0.01572 2762.94641 69.40007 19.91422 0.00566 0.00000 0.00000 0.00000 + C 3.07915 -0.08235 -0.26819 -0.02979 0.04308 0.01534 -821.34290 -21.22526 -853.92341 0.01262 0.00000 0.00000 0.00000 + C 5.87196 -0.04411 -0.31832 0.01786 0.00759 0.03544 -1065.86690 -791.76749 515.77087 0.01233 0.00000 0.00000 0.00000 + C 3.74327 1.22218 -0.15556 0.04222 -0.06974 -0.02438 -1263.38640 1415.99114 -897.56962 -0.00364 0.00000 0.00000 0.00000 + C 5.19188 1.19011 -0.25695 -0.03719 0.00914 0.01027 375.99378 -2019.29776 -2590.90385 -0.00481 0.00000 0.00000 0.00000 + C 5.49549 0.12308 10.19124 -0.03058 -0.02626 0.00980 1511.74516 -107.38361 -1019.57107 0.02272 0.00000 0.00000 0.00000 + C -0.23842 0.05369 10.40082 -0.00013 0.00425 -0.02944 -798.47175 202.40145 1733.87874 0.00606 0.00000 0.00000 0.00000 + C 6.14087 1.32086 10.20913 0.02608 0.05076 0.00844 -255.49306 -99.80588 -285.07184 0.01264 0.00000 0.00000 0.00000 + C 7.52824 1.26869 10.26004 0.07149 0.02143 -0.00500 1144.35030 -722.27932 95.23713 -0.00312 0.00000 0.00000 0.00000 + C 3.05382 2.38100 -0.21151 -0.05707 0.04092 -0.01869 158.86774 -688.95136 816.04329 0.00539 0.00000 0.00000 0.00000 + C 5.88140 2.42014 -0.17893 0.02326 -0.01647 -0.00252 -183.37409 568.54289 -313.70247 0.00728 0.00000 0.00000 0.00000 + C 3.71786 3.65362 -0.30449 0.08209 -0.05567 0.03501 -1370.43358 -672.35798 -27.60255 -0.00516 0.00000 0.00000 0.00000 + C 5.22162 3.64327 -0.11744 -0.06582 0.00477 -0.04157 397.03035 158.24298 96.92773 -0.01853 0.00000 0.00000 0.00000 + C 5.47831 2.60653 10.23408 -0.01079 -0.04755 -0.03184 310.12479 710.58192 -1011.95692 -0.00193 0.00000 0.00000 0.00000 + C -0.17591 2.49776 10.14192 -0.03958 0.02050 0.05445 528.69508 -522.57194 -241.31038 -0.03241 0.00000 0.00000 0.00000 + C 6.17818 3.83674 10.19628 0.02467 -0.04612 0.01579 413.31636 239.21306 1220.40136 -0.00269 0.00000 0.00000 0.00000 + C 7.60378 3.73710 10.33217 0.00199 -0.00175 -0.02395 330.28467 608.36418 929.67283 0.00763 0.00000 0.00000 0.00000 +32 +time= 288.000 (fs) Energy= -186.45376 (Hartree) Temperature= 1059.143 (Given Temp.= 811.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.27764 0.00365 -0.21178 0.01884 -0.09034 -0.01829 -389.25510 1491.10218 -149.95813 -0.00719 0.00000 0.00000 0.00000 + C 1.67618 -0.17762 -0.17837 -0.03348 0.07491 -0.02667 370.45557 822.98293 184.21927 -0.00170 0.00000 0.00000 0.00000 + C -0.47616 1.13605 -0.32522 -0.02553 0.02775 0.01384 31.11170 -1202.77451 796.97493 0.00535 0.00000 0.00000 0.00000 + C 0.93401 1.09813 -0.33538 -0.00846 -0.03503 0.01601 63.35613 1708.74782 598.72097 0.00098 0.00000 0.00000 0.00000 + C 1.18373 0.08640 10.23452 0.00661 0.00718 0.03291 356.51426 -64.00464 376.56879 -0.00590 0.00000 0.00000 0.00000 + C 4.08712 0.00294 10.29653 0.00419 0.08158 -0.02721 -1112.21714 -974.02761 355.00268 0.01150 0.00000 0.00000 0.00000 + C 1.87361 1.34519 10.18851 0.04801 -0.04370 0.02121 -41.94481 822.03082 -967.52316 0.01646 0.00000 0.00000 0.00000 + C 3.31166 1.24817 10.23587 0.02667 0.01312 -0.01809 767.39114 1219.39109 467.79550 -0.02676 0.00000 0.00000 0.00000 + C 7.30029 2.39216 -0.23597 0.01073 -0.02527 -0.00701 -1391.04447 -746.25943 -951.06403 0.00807 0.00000 0.00000 0.00000 + C 1.55669 2.30754 -0.34334 0.07027 0.05456 0.02796 -1338.78268 -262.78125 234.85747 -0.00754 0.00000 0.00000 0.00000 + C -0.52437 3.56817 -0.22062 0.00783 0.08646 0.00604 -80.00770 292.76012 291.24780 -0.00855 0.00000 0.00000 0.00000 + C 0.91135 3.59896 -0.20264 -0.01762 -0.06100 -0.01635 -658.67202 -258.89528 903.41521 0.00419 0.00000 0.00000 0.00000 + C 1.25442 2.57051 10.36606 -0.03436 0.00486 -0.03582 891.17369 -596.58677 271.58329 0.01808 0.00000 0.00000 0.00000 + C 4.07523 2.46805 10.04207 -0.01479 0.03467 0.04483 -344.81107 431.06573 -492.59760 -0.01040 0.00000 0.00000 0.00000 + C 1.96221 3.81398 10.37907 0.00302 -0.01307 -0.03321 663.58150 -449.08790 -98.69581 -0.02529 0.00000 0.00000 0.00000 + C 3.43033 3.75875 10.17548 -0.07351 -0.05691 0.01485 2754.40245 -132.83145 87.80528 0.01611 0.00000 0.00000 0.00000 + C 3.06921 -0.08074 -0.27656 -0.02018 0.03885 0.01647 -994.47460 160.72164 -837.15814 0.01261 0.00000 0.00000 0.00000 + C 5.86146 -0.05215 -0.31136 0.03107 0.01377 0.02914 -1050.28601 -804.33721 695.58560 0.01983 0.00000 0.00000 0.00000 + C 3.73172 1.23418 -0.16608 0.06036 -0.09754 -0.02557 -1155.39404 1199.66391 -1052.12766 -0.00042 0.00000 0.00000 0.00000 + C 5.19427 1.16916 -0.28389 -0.04930 0.03887 0.01819 239.20151 -2094.82587 -2694.06199 -0.01176 0.00000 0.00000 0.00000 + C 5.51017 0.12083 10.18088 -0.05328 -0.02339 0.01465 1467.38756 -225.12284 -1035.72948 0.02000 0.00000 0.00000 0.00000 + C -0.24686 0.05601 10.41789 0.01948 0.00026 -0.03245 -844.22524 231.91736 1706.85270 0.01040 0.00000 0.00000 0.00000 + C 6.13928 1.32196 10.20648 0.03910 0.05210 0.00707 -159.04034 110.35077 -265.43320 0.00936 0.00000 0.00000 0.00000 + C 7.54337 1.26197 10.26083 0.04982 0.03291 -0.00430 1513.12153 -672.06806 79.27690 -0.00049 0.00000 0.00000 0.00000 + C 3.05307 2.37546 -0.20368 -0.07068 0.05626 -0.02155 -74.73560 -553.99360 782.70691 0.00916 0.00000 0.00000 0.00000 + C 5.88045 2.42545 -0.18235 0.01683 -0.03514 -0.00652 -94.84781 530.74097 -342.24689 0.00742 0.00000 0.00000 0.00000 + C 3.70687 3.64415 -0.30330 0.08665 -0.04136 0.03466 -1099.03049 -947.10715 119.61778 -0.01238 0.00000 0.00000 0.00000 + C 5.22302 3.64514 -0.11818 -0.07742 -0.00560 -0.03962 139.68916 187.46746 -74.41042 -0.01808 0.00000 0.00000 0.00000 + C 5.48113 2.61201 10.22203 -0.01184 -0.05456 -0.02840 281.85259 548.67617 -1204.70672 -0.00445 0.00000 0.00000 0.00000 + C -0.17201 2.49311 10.14168 -0.03627 0.02614 0.05640 390.39090 -465.00518 -23.54216 -0.03764 0.00000 0.00000 0.00000 + C 6.18360 3.83731 10.20985 0.02642 -0.04695 0.01075 541.64863 56.69780 1356.58410 0.00283 0.00000 0.00000 0.00000 + C 7.60735 3.74345 10.34097 0.00070 -0.01428 -0.02322 357.49081 635.39199 880.44018 0.00621 0.00000 0.00000 0.00000 +32 +time= 289.000 (fs) Energy= -186.43653 (Hartree) Temperature= 1064.886 (Given Temp.= 810.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.27433 0.01553 -0.21414 0.01417 -0.11091 -0.01413 -330.35338 1188.40506 -235.85041 -0.00600 0.00000 0.00000 0.00000 + C 1.67866 -0.16576 -0.17756 -0.04846 0.06149 -0.02566 248.41332 1185.77985 80.86025 -0.00308 0.00000 0.00000 0.00000 + C -0.47691 1.12455 -0.31623 -0.02590 0.04906 0.00955 -75.61580 -1150.27392 898.92895 0.00832 0.00000 0.00000 0.00000 + C 0.93432 1.11466 -0.32839 -0.01608 -0.05871 0.01554 30.87863 1652.77306 699.12805 0.00445 0.00000 0.00000 0.00000 + C 1.18777 0.08603 10.23988 0.00653 0.00507 0.03229 403.94795 -36.99338 536.71235 -0.01236 0.00000 0.00000 0.00000 + C 4.07557 -0.00387 10.29912 0.03520 0.10419 -0.02838 -1154.80479 -680.48809 258.63486 0.00879 0.00000 0.00000 0.00000 + C 1.87521 1.35200 10.17921 0.05495 -0.05596 0.02437 159.69620 681.07028 -930.08081 0.01965 0.00000 0.00000 0.00000 + C 3.32088 1.26158 10.24003 0.01471 0.00006 -0.02037 922.33196 1341.33856 416.29837 -0.03113 0.00000 0.00000 0.00000 + C 7.28608 2.38322 -0.24629 0.02914 -0.00962 -0.00305 -1421.01785 -894.12154 -1032.56580 0.00516 0.00000 0.00000 0.00000 + C 1.54555 2.30709 -0.33968 0.07963 0.06792 0.02940 -1113.05195 -45.35638 366.27490 -0.00273 0.00000 0.00000 0.00000 + C -0.52488 3.57493 -0.21729 -0.00300 0.07128 0.00516 -51.07181 675.81624 332.62741 -0.01317 0.00000 0.00000 0.00000 + C 0.90366 3.59364 -0.19381 -0.01018 -0.04289 -0.01718 -769.27422 -532.01330 882.94609 0.00053 0.00000 0.00000 0.00000 + C 1.26236 2.56442 10.36740 -0.04183 0.01607 -0.03629 793.68788 -608.35848 134.11867 0.02414 0.00000 0.00000 0.00000 + C 4.07097 2.47407 10.03877 0.00414 0.02838 0.04326 -426.31704 601.69572 -329.06265 -0.00645 0.00000 0.00000 0.00000 + C 1.96933 3.80869 10.37662 0.00407 -0.00814 -0.03161 712.47092 -528.98668 -245.19921 -0.03200 0.00000 0.00000 0.00000 + C 3.45624 3.75493 10.17703 -0.10534 -0.06052 0.01390 2591.82454 -381.76236 155.56744 0.02638 0.00000 0.00000 0.00000 + C 3.05787 -0.07740 -0.28469 -0.00716 0.03059 0.01723 -1134.18899 334.43153 -812.76978 0.01241 0.00000 0.00000 0.00000 + C 5.85171 -0.06004 -0.30279 0.04272 0.01912 0.02255 -975.37603 -789.55048 857.00549 0.02645 0.00000 0.00000 0.00000 + C 3.72210 1.24268 -0.17826 0.07263 -0.11870 -0.02686 -961.81592 850.58077 -1217.97037 0.00227 0.00000 0.00000 0.00000 + C 5.19470 1.14872 -0.31153 -0.05886 0.06582 0.02581 42.84527 -2043.55951 -2763.21170 -0.01774 0.00000 0.00000 0.00000 + C 5.52337 0.11747 10.17058 -0.06950 -0.01776 0.01941 1320.84117 -336.67709 -1029.86871 0.01630 0.00000 0.00000 0.00000 + C -0.25494 0.05847 10.43451 0.03965 -0.00445 -0.03485 -807.33061 245.60231 1661.64761 0.01415 0.00000 0.00000 0.00000 + C 6.13926 1.32533 10.20398 0.04930 0.04800 0.00534 -1.61678 337.60817 -249.91925 0.00579 0.00000 0.00000 0.00000 + C 7.56144 1.25628 10.26148 0.02585 0.04498 -0.00363 1806.88328 -568.82914 65.23121 0.00254 0.00000 0.00000 0.00000 + C 3.04928 2.37201 -0.19634 -0.07839 0.06592 -0.02338 -378.95504 -345.16035 733.60615 0.01192 0.00000 0.00000 0.00000 + C 5.88017 2.42955 -0.18624 0.00883 -0.05036 -0.01069 -28.49995 410.30444 -388.62646 0.00759 0.00000 0.00000 0.00000 + C 3.69896 3.63241 -0.30056 0.08584 -0.02234 0.03337 -790.71588 -1174.21801 273.22283 -0.01906 0.00000 0.00000 0.00000 + C 5.22120 3.64688 -0.12065 -0.08495 -0.01761 -0.03690 -181.48042 173.85197 -246.81899 -0.01731 0.00000 0.00000 0.00000 + C 5.48360 2.61548 10.20812 -0.01155 -0.05889 -0.02411 246.88868 346.75310 -1390.83643 -0.00701 0.00000 0.00000 0.00000 + C -0.16943 2.48932 10.14383 -0.03060 0.03096 0.05735 257.58386 -379.25406 214.61372 -0.04163 0.00000 0.00000 0.00000 + C 6.19043 3.83591 10.22461 0.02535 -0.04605 0.00531 683.29724 -139.63519 1475.80881 0.00761 0.00000 0.00000 0.00000 + C 7.61115 3.74955 10.34927 -0.00095 -0.02600 -0.02187 379.89555 609.22690 829.54743 0.00522 0.00000 0.00000 0.00000 +32 +time= 290.000 (fs) Energy= -186.42065 (Hartree) Temperature= 1059.389 (Given Temp.= 809.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.27146 0.02333 -0.21722 0.00926 -0.12706 -0.00966 -287.40009 779.62006 -308.13260 -0.00410 0.00000 0.00000 0.00000 + C 1.67922 -0.15068 -0.17780 -0.06215 0.04556 -0.02384 55.75917 1508.14749 -23.89514 -0.00413 0.00000 0.00000 0.00000 + C -0.47881 1.11453 -0.30637 -0.02449 0.06784 0.00519 -189.39570 -1001.84773 985.95415 0.01067 0.00000 0.00000 0.00000 + C 0.93396 1.12956 -0.32038 -0.02345 -0.07803 0.01473 -35.71206 1489.48956 801.20385 0.00750 0.00000 0.00000 0.00000 + C 1.19229 0.08586 10.24690 0.00737 0.00252 0.03100 452.60484 -17.42057 701.43659 -0.01848 0.00000 0.00000 0.00000 + C 4.06492 -0.00660 10.30063 0.05994 0.11864 -0.02964 -1065.40382 -273.82811 151.55134 0.00545 0.00000 0.00000 0.00000 + C 1.87922 1.35679 10.17046 0.05893 -0.06483 0.02754 401.09448 479.05881 -875.06881 0.02155 0.00000 0.00000 0.00000 + C 3.33121 1.27569 10.24355 0.00264 -0.01329 -0.02233 1032.61202 1411.21930 351.38277 -0.03395 0.00000 0.00000 0.00000 + C 7.27237 2.37340 -0.25728 0.04637 0.00637 0.00152 -1371.15140 -981.33815 -1099.20610 0.00207 0.00000 0.00000 0.00000 + C 1.53722 2.30949 -0.33458 0.08547 0.07699 0.03024 -833.05269 240.38028 509.88296 0.00279 0.00000 0.00000 0.00000 + C -0.52555 3.58506 -0.21358 -0.01354 0.05282 0.00365 -66.42727 1013.23249 371.65236 -0.01742 0.00000 0.00000 0.00000 + C 0.89513 3.58623 -0.18525 -0.00238 -0.02114 -0.01776 -852.37798 -741.54511 855.77639 -0.00321 0.00000 0.00000 0.00000 + C 1.26894 2.55870 10.36727 -0.04717 0.02533 -0.03628 657.44930 -571.76815 -12.96783 0.02917 0.00000 0.00000 0.00000 + C 4.06666 2.48160 10.03715 0.02326 0.01907 0.04043 -430.87688 753.31858 -162.74745 -0.00114 0.00000 0.00000 0.00000 + C 1.97700 3.80278 10.37270 0.00317 -0.00382 -0.02919 766.71286 -590.95401 -392.13471 -0.03747 0.00000 0.00000 0.00000 + C 3.47904 3.74835 10.17926 -0.13158 -0.05480 0.01342 2279.50330 -658.29933 222.48735 0.03525 0.00000 0.00000 0.00000 + C 3.04563 -0.07258 -0.29251 0.00786 0.01985 0.01771 -1223.42500 481.52796 -781.96989 0.01237 0.00000 0.00000 0.00000 + C 5.84326 -0.06754 -0.29282 0.05122 0.02339 0.01587 -844.76650 -749.41954 997.01565 0.03169 0.00000 0.00000 0.00000 + C 3.71506 1.24659 -0.19221 0.07685 -0.12908 -0.02796 -703.63856 391.21231 -1395.22537 0.00369 0.00000 0.00000 0.00000 + C 5.19266 1.13002 -0.33950 -0.06483 0.08758 0.03260 -204.58626 -1870.39590 -2797.24903 -0.02235 0.00000 0.00000 0.00000 + C 5.53432 0.11317 10.16057 -0.07851 -0.00984 0.02405 1094.57113 -429.46651 -1001.10775 0.01191 0.00000 0.00000 0.00000 + C -0.26175 0.06086 10.45051 0.05876 -0.00966 -0.03650 -681.03909 239.46499 1599.92300 0.01686 0.00000 0.00000 0.00000 + C 6.14134 1.33092 10.20158 0.05575 0.03853 0.00319 207.44301 558.73621 -240.35309 0.00216 0.00000 0.00000 0.00000 + C 7.58154 1.25221 10.26201 0.00151 0.05644 -0.00302 2010.30169 -407.53418 53.09958 0.00590 0.00000 0.00000 0.00000 + C 3.04197 2.37117 -0.18962 -0.07834 0.06652 -0.02434 -731.14727 -83.46826 672.37641 0.01302 0.00000 0.00000 0.00000 + C 5.88024 2.43173 -0.19078 -0.00066 -0.06094 -0.01469 7.46111 217.95934 -454.25951 0.00783 0.00000 0.00000 0.00000 + C 3.69429 3.61911 -0.29628 0.08038 -0.00068 0.03115 -467.62396 -1329.91341 428.84834 -0.02404 0.00000 0.00000 0.00000 + C 5.21569 3.64796 -0.12482 -0.08757 -0.02990 -0.03370 -551.24613 108.18897 -416.27200 -0.01636 0.00000 0.00000 0.00000 + C 5.48570 2.61663 10.19247 -0.00953 -0.05998 -0.01890 210.72712 114.94828 -1565.41860 -0.00941 0.00000 0.00000 0.00000 + C -0.16802 2.48664 10.14852 -0.02306 0.03493 0.05721 141.13702 -267.60986 468.91965 -0.04394 0.00000 0.00000 0.00000 + C 6.19870 3.83249 10.24035 0.02088 -0.04318 -0.00058 826.30724 -342.23427 1574.79552 0.01139 0.00000 0.00000 0.00000 + C 7.61511 3.75485 10.35706 -0.00237 -0.03607 -0.02003 395.58637 530.53842 779.70196 0.00476 0.00000 0.00000 0.00000 +32 +time= 291.000 (fs) Energy= -186.41065 (Hartree) Temperature= 1073.757 (Given Temp.= 808.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.26884 0.02612 -0.22087 0.00531 -0.13651 -0.00517 -262.36234 279.83574 -364.44165 -0.00173 0.00000 0.00000 0.00000 + C 1.67717 -0.13292 -0.17906 -0.07272 0.02843 -0.02133 -204.81421 1775.78355 -126.22818 -0.00488 0.00000 0.00000 0.00000 + C -0.48183 1.10689 -0.29581 -0.02244 0.08180 0.00099 -302.50546 -763.99226 1056.56499 0.01203 0.00000 0.00000 0.00000 + C 0.93259 1.14188 -0.31135 -0.02914 -0.08971 0.01354 -136.83466 1232.56289 903.08809 0.00968 0.00000 0.00000 0.00000 + C 1.19736 0.08578 10.25557 0.00913 -0.00031 0.02895 506.21126 -7.62618 867.33524 -0.02385 0.00000 0.00000 0.00000 + C 4.05627 -0.00445 10.30097 0.07675 0.12118 -0.03119 -864.17373 215.26717 33.32058 0.00123 0.00000 0.00000 0.00000 + C 1.88592 1.35907 10.16244 0.05900 -0.06909 0.03086 670.62200 228.06177 -801.83653 0.02196 0.00000 0.00000 0.00000 + C 3.34216 1.28994 10.24629 -0.00864 -0.02641 -0.02397 1094.89543 1424.71186 274.03127 -0.03485 0.00000 0.00000 0.00000 + C 7.25994 2.36338 -0.26876 0.06070 0.02110 0.00651 -1242.52771 -1002.89685 -1147.28480 -0.00077 0.00000 0.00000 0.00000 + C 1.53210 2.31527 -0.32795 0.08666 0.07899 0.03035 -512.12791 578.46557 663.09677 0.00842 0.00000 0.00000 0.00000 + C -0.52682 3.59793 -0.20952 -0.02265 0.03265 0.00164 -127.08586 1287.15080 405.36525 -0.02067 0.00000 0.00000 0.00000 + C 0.88609 3.57755 -0.17702 0.00459 0.00252 -0.01800 -904.62797 -867.78925 822.73717 -0.00643 0.00000 0.00000 0.00000 + C 1.27384 2.55378 10.36560 -0.04943 0.03133 -0.03600 490.13830 -492.76490 -167.46279 0.03274 0.00000 0.00000 0.00000 + C 4.06312 2.49032 10.03715 0.04146 0.00672 0.03649 -353.64369 871.36531 0.35884 0.00550 0.00000 0.00000 0.00000 + C 1.98518 3.79642 10.36734 0.00074 -0.00037 -0.02601 818.08106 -636.36067 -535.35901 -0.04112 0.00000 0.00000 0.00000 + C 3.49739 3.73912 10.18216 -0.15028 -0.03645 0.01387 1834.78103 -923.05822 290.21985 0.04171 0.00000 0.00000 0.00000 + C 3.03313 -0.06669 -0.29997 0.02303 0.00817 0.01804 -1250.63767 589.45966 -745.74221 0.01264 0.00000 0.00000 0.00000 + C 5.83656 -0.07441 -0.28168 0.05508 0.02641 0.00917 -669.53137 -687.41160 1113.44853 0.03490 0.00000 0.00000 0.00000 + C 3.71094 1.24523 -0.20804 0.07208 -0.12665 -0.02838 -412.82966 -136.33971 -1582.83156 0.00360 0.00000 0.00000 0.00000 + C 5.18776 1.11410 -0.36748 -0.06613 0.10218 0.03856 -489.38347 -1591.89408 -2797.66342 -0.02551 0.00000 0.00000 0.00000 + C 5.54248 0.10825 10.15108 -0.08062 -0.00061 0.02862 816.07430 -492.40253 -948.88412 0.00715 0.00000 0.00000 0.00000 + C -0.26641 0.06297 10.46575 0.07524 -0.01450 -0.03756 -465.79359 210.39059 1524.26888 0.01799 0.00000 0.00000 0.00000 + C 6.14587 1.33842 10.19919 0.05822 0.02443 0.00066 453.92295 749.60856 -238.87883 -0.00117 0.00000 0.00000 0.00000 + C 7.60270 1.25032 10.26244 -0.02152 0.06550 -0.00228 2116.13572 -188.58191 42.78778 0.00937 0.00000 0.00000 0.00000 + C 3.03098 2.37311 -0.18360 -0.06961 0.05686 -0.02489 -1099.22033 194.21445 602.37156 0.01225 0.00000 0.00000 0.00000 + C 5.88029 2.43143 -0.19617 -0.01120 -0.06658 -0.01842 5.03277 -29.45141 -539.10753 0.00802 0.00000 0.00000 0.00000 + C 3.69278 3.60512 -0.29046 0.07083 0.02126 0.02790 -150.21999 -1398.58767 581.89248 -0.02640 0.00000 0.00000 0.00000 + C 5.20620 3.64783 -0.13061 -0.08437 -0.04083 -0.03020 -949.53161 -13.15652 -579.80690 -0.01517 0.00000 0.00000 0.00000 + C 5.48751 2.61530 10.17524 -0.00565 -0.05762 -0.01275 180.76426 -133.50899 -1723.08182 -0.01139 0.00000 0.00000 0.00000 + C -0.16752 2.48531 10.15586 -0.01413 0.03808 0.05583 50.43463 -132.87700 734.36663 -0.04419 0.00000 0.00000 0.00000 + C 6.20825 3.82707 10.25685 0.01287 -0.03823 -0.00707 955.65897 -542.11432 1650.10617 0.01387 0.00000 0.00000 0.00000 + C 7.61916 3.75889 10.36439 -0.00310 -0.04365 -0.01770 405.09855 403.93616 733.24926 0.00504 0.00000 0.00000 0.00000 +32 +time= 292.000 (fs) Energy= -186.40908 (Hartree) Temperature= 1135.549 (Given Temp.= 807.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.26632 0.02328 -0.22490 0.00323 -0.13707 -0.00088 -252.21500 -284.70870 -403.52336 0.00090 0.00000 0.00000 0.00000 + C 1.67195 -0.11313 -0.18128 -0.07838 0.01076 -0.01823 -522.12769 1979.27808 -222.53394 -0.00530 0.00000 0.00000 0.00000 + C -0.48595 1.10235 -0.28471 -0.02115 0.08896 -0.00289 -411.62166 -453.67934 1110.11328 0.01213 0.00000 0.00000 0.00000 + C 0.92992 1.15099 -0.30132 -0.03220 -0.09136 0.01187 -266.55430 910.68620 1002.55624 0.01086 0.00000 0.00000 0.00000 + C 1.20304 0.08569 10.26587 0.01157 -0.00312 0.02617 568.53753 -9.28955 1030.32704 -0.02799 0.00000 0.00000 0.00000 + C 4.05047 0.00293 10.29999 0.08572 0.11088 -0.03299 -579.91868 738.12101 -97.25579 -0.00377 0.00000 0.00000 0.00000 + C 1.89544 1.35853 10.15535 0.05470 -0.06794 0.03438 951.68708 -53.60450 -708.96447 0.02080 0.00000 0.00000 0.00000 + C 3.35325 1.30374 10.24814 -0.01828 -0.03858 -0.02533 1109.61254 1379.70831 185.31128 -0.03374 0.00000 0.00000 0.00000 + C 7.24950 2.35377 -0.28049 0.07082 0.03364 0.01180 -1043.88737 -960.63149 -1173.63455 -0.00316 0.00000 0.00000 0.00000 + C 1.53041 2.32467 -0.31972 0.08217 0.07209 0.02976 -169.45640 939.80767 822.46510 0.01352 0.00000 0.00000 0.00000 + C -0.52911 3.61279 -0.20521 -0.02932 0.01167 -0.00077 -228.88194 1485.62309 431.15765 -0.02242 0.00000 0.00000 0.00000 + C 0.87681 3.56857 -0.16917 0.01000 0.02670 -0.01792 -927.57985 -897.80694 784.96406 -0.00870 0.00000 0.00000 0.00000 + C 1.27688 2.54994 10.36232 -0.04794 0.03321 -0.03557 303.95060 -383.29549 -327.79844 0.03456 0.00000 0.00000 0.00000 + C 4.06117 2.49972 10.03870 0.05754 -0.00811 0.03165 -194.77371 940.59869 154.63879 0.01310 0.00000 0.00000 0.00000 + C 1.99377 3.78974 10.36064 -0.00282 0.00208 -0.02220 859.54324 -667.75516 -670.63504 -0.04257 0.00000 0.00000 0.00000 + C 3.51024 3.72791 10.18578 -0.16102 -0.00565 0.01516 1284.85028 -1120.55243 362.35817 0.04514 0.00000 0.00000 0.00000 + C 3.02101 -0.06017 -0.30701 0.03632 -0.00345 0.01829 -1211.80500 651.63836 -704.47958 0.01296 0.00000 0.00000 0.00000 + C 5.83189 -0.08049 -0.26964 0.05320 0.02792 0.00239 -467.83861 -607.88957 1204.27907 0.03546 0.00000 0.00000 0.00000 + C 3.70966 1.23844 -0.22581 0.05910 -0.11230 -0.02763 -127.17520 -678.63681 -1777.22426 0.00244 0.00000 0.00000 0.00000 + C 5.17984 1.10176 -0.39513 -0.06183 0.10855 0.04416 -792.13901 -1234.11786 -2765.72591 -0.02731 0.00000 0.00000 0.00000 + C 5.54761 0.10307 10.14236 -0.07676 0.00850 0.03317 513.18088 -518.06791 -872.38416 0.00228 0.00000 0.00000 0.00000 + C -0.26810 0.06456 10.48012 0.08755 -0.01796 -0.03834 -169.27053 158.89013 1436.62206 0.01712 0.00000 0.00000 0.00000 + C 6.15309 1.34730 10.19671 0.05711 0.00722 -0.00217 721.54121 888.10869 -247.41771 -0.00379 0.00000 0.00000 0.00000 + C 7.62394 1.25112 10.26279 -0.04169 0.07020 -0.00115 2124.23393 79.71443 35.01453 0.01256 0.00000 0.00000 0.00000 + C 3.01652 2.37755 -0.17834 -0.05272 0.03894 -0.02550 -1445.29099 443.89026 525.13252 0.00989 0.00000 0.00000 0.00000 + C 5.87987 2.42831 -0.20259 -0.02203 -0.06768 -0.02177 -42.12019 -312.56740 -642.43682 0.00801 0.00000 0.00000 0.00000 + C 3.69421 3.59138 -0.28319 0.05741 0.04125 0.02376 142.42262 -1374.15999 727.08102 -0.02575 0.00000 0.00000 0.00000 + C 5.19268 3.64597 -0.13796 -0.07457 -0.04861 -0.02651 -1351.02439 -186.55715 -734.91769 -0.01353 0.00000 0.00000 0.00000 + C 5.48916 2.61146 10.15666 -0.00003 -0.05178 -0.00580 165.31627 -383.60147 -1857.90535 -0.01270 0.00000 0.00000 0.00000 + C -0.16759 2.48553 10.16591 -0.00442 0.04037 0.05322 -7.02123 22.00005 1004.89002 -0.04210 0.00000 0.00000 0.00000 + C 6.21880 3.81977 10.27383 0.00160 -0.03137 -0.01426 1054.89456 -729.30129 1697.34935 0.01482 0.00000 0.00000 0.00000 + C 7.62327 3.76127 10.37132 -0.00280 -0.04790 -0.01495 410.93101 238.15810 692.57691 0.00626 0.00000 0.00000 0.00000 +32 +time= 293.000 (fs) Energy= -186.41542 (Hartree) Temperature= 1254.596 (Given Temp.= 806.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.26382 0.01451 -0.22915 0.00316 -0.12711 0.00310 -249.59295 -876.20287 -424.94092 0.00365 0.00000 0.00000 0.00000 + C 1.66319 -0.09202 -0.18438 -0.07783 -0.00725 -0.01475 -876.01947 2111.05216 -309.36288 -0.00545 0.00000 0.00000 0.00000 + C -0.49114 1.10137 -0.27324 -0.02127 0.08812 -0.00640 -518.94624 -97.65287 1146.18327 0.01085 0.00000 0.00000 0.00000 + C 0.92578 1.15663 -0.29036 -0.03256 -0.08234 0.00979 -414.24398 564.40432 1096.31624 0.01118 0.00000 0.00000 0.00000 + C 1.20946 0.08546 10.27773 0.01453 -0.00586 0.02269 642.21674 -22.88995 1185.68345 -0.03057 0.00000 0.00000 0.00000 + C 4.04804 0.01532 10.29758 0.08822 0.08997 -0.03460 -243.08190 1238.73033 -240.98388 -0.00898 0.00000 0.00000 0.00000 + C 1.90768 1.35510 10.14940 0.04594 -0.06143 0.03797 1224.25762 -342.97244 -594.76627 0.01816 0.00000 0.00000 0.00000 + C 3.36406 1.31651 10.24900 -0.02554 -0.04881 -0.02642 1080.75872 1276.89080 86.25365 -0.03072 0.00000 0.00000 0.00000 + C 7.24160 2.34516 -0.29224 0.07564 0.04363 0.01723 -790.22451 -860.41273 -1175.07876 -0.00518 0.00000 0.00000 0.00000 + C 1.53211 2.33753 -0.30988 0.07153 0.05648 0.02843 170.26720 1285.35821 983.93847 0.01767 0.00000 0.00000 0.00000 + C -0.53273 3.62878 -0.20075 -0.03273 -0.01000 -0.00334 -362.71995 1599.68826 446.59784 -0.02222 0.00000 0.00000 0.00000 + C 0.86755 3.56033 -0.16174 0.01342 0.05017 -0.01747 -925.78684 -824.16695 743.36610 -0.00993 0.00000 0.00000 0.00000 + C 1.27802 2.54735 10.35740 -0.04248 0.03089 -0.03498 114.65548 -259.72007 -492.50055 0.03442 0.00000 0.00000 0.00000 + C 4.06157 2.50920 10.04165 0.07011 -0.02371 0.02629 39.82829 947.35181 294.98443 0.02097 0.00000 0.00000 0.00000 + C 2.00262 3.78286 10.35270 -0.00729 0.00360 -0.01784 885.08226 -688.11148 -793.79098 -0.04162 0.00000 0.00000 0.00000 + C 3.51684 3.71598 10.19020 -0.16415 0.03296 0.01674 660.61533 -1193.29304 442.07586 0.04539 0.00000 0.00000 0.00000 + C 3.00990 -0.05351 -0.31359 0.04588 -0.01443 0.01859 -1111.21851 665.48843 -658.06641 0.01271 0.00000 0.00000 0.00000 + C 5.82925 -0.08566 -0.25697 0.04517 0.02770 -0.00486 -263.50025 -516.45868 1266.75634 0.03286 0.00000 0.00000 0.00000 + C 3.71083 1.22662 -0.24553 0.04002 -0.08930 -0.02523 116.96305 -1182.65916 -1971.56085 0.00116 0.00000 0.00000 0.00000 + C 5.16896 1.09346 -0.42213 -0.05128 0.10652 0.04976 -1087.89293 -829.35719 -2699.86853 -0.02792 0.00000 0.00000 0.00000 + C 5.54972 0.09802 10.13465 -0.06804 0.01639 0.03760 211.26201 -504.75562 -770.39902 -0.00258 0.00000 0.00000 0.00000 + C -0.26617 0.06545 10.49349 0.09465 -0.01902 -0.03925 193.20618 89.92532 1337.17519 0.01402 0.00000 0.00000 0.00000 + C 6.16303 1.35687 10.19404 0.05308 -0.01142 -0.00509 994.26414 957.32818 -267.51174 -0.00541 0.00000 0.00000 0.00000 + C 7.64435 1.25492 10.26311 -0.05787 0.06903 0.00056 2040.72417 379.74245 31.54210 0.01505 0.00000 0.00000 0.00000 + C 2.99921 2.38383 -0.17394 -0.02920 0.01715 -0.02651 -1731.04289 627.74443 440.16669 0.00649 0.00000 0.00000 0.00000 + C 5.87850 2.42219 -0.21022 -0.03213 -0.06488 -0.02482 -137.05116 -612.13075 -762.54363 0.00760 0.00000 0.00000 0.00000 + C 3.69812 3.57878 -0.27460 0.03993 0.05750 0.01888 391.17848 -1259.81687 859.05985 -0.02232 0.00000 0.00000 0.00000 + C 5.17544 3.64197 -0.14675 -0.05763 -0.05198 -0.02255 -1724.99371 -400.05012 -879.08727 -0.01116 0.00000 0.00000 0.00000 + C 5.49089 2.60527 10.13702 0.00693 -0.04282 0.00168 172.40542 -619.09037 -1963.54075 -0.01307 0.00000 0.00000 0.00000 + C -0.16785 2.48747 10.17865 0.00548 0.04168 0.04933 -26.01296 193.51850 1273.41124 -0.03756 0.00000 0.00000 0.00000 + C 6.22988 3.81084 10.29094 -0.01215 -0.02312 -0.02210 1107.62727 -893.64191 1711.00256 0.01407 0.00000 0.00000 0.00000 + C 7.62744 3.76173 10.37792 -0.00138 -0.04823 -0.01187 417.01585 46.15988 659.48917 0.00844 0.00000 0.00000 0.00000 +32 +time= 294.000 (fs) Energy= -186.42640 (Hartree) Temperature= 1417.543 (Given Temp.= 805.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.26136 0.00005 -0.23344 0.00410 -0.10610 0.00674 -246.06010 -1446.40458 -428.59525 0.00654 0.00000 0.00000 0.00000 + C 1.65080 -0.07039 -0.18821 -0.07035 -0.02581 -0.01109 -1238.47438 2163.26013 -383.73509 -0.00546 0.00000 0.00000 0.00000 + C -0.49743 1.10407 -0.26160 -0.02256 0.07936 -0.00960 -628.97212 269.99735 1164.07146 0.00821 0.00000 0.00000 0.00000 + C 0.92010 1.15903 -0.27855 -0.03116 -0.06394 0.00736 -567.75958 239.40144 1180.50273 0.01102 0.00000 0.00000 0.00000 + C 1.21675 0.08497 10.29101 0.01765 -0.00835 0.01862 728.63958 -48.51311 1327.76535 -0.03142 0.00000 0.00000 0.00000 + C 4.04924 0.03198 10.29362 0.08574 0.06259 -0.03539 119.25563 1666.55634 -396.35300 -0.01358 0.00000 0.00000 0.00000 + C 1.92234 1.34895 10.14482 0.03317 -0.05047 0.04143 1465.89956 -615.39520 -458.11084 0.01435 0.00000 0.00000 0.00000 + C 3.37422 1.32772 10.24878 -0.02984 -0.05612 -0.02725 1015.46211 1121.17999 -21.81938 -0.02591 0.00000 0.00000 0.00000 + C 7.23658 2.33806 -0.30373 0.07451 0.05113 0.02255 -502.35104 -710.22298 -1148.59213 -0.00708 0.00000 0.00000 0.00000 + C 1.53690 2.35326 -0.29846 0.05492 0.03455 0.02636 478.46537 1573.84395 1142.29141 0.02076 0.00000 0.00000 0.00000 + C -0.53788 3.64498 -0.19625 -0.03218 -0.03263 -0.00586 -514.94675 1620.23631 449.97139 -0.01973 0.00000 0.00000 0.00000 + C 0.85850 3.55388 -0.15475 0.01491 0.07169 -0.01674 -905.54799 -644.99946 698.79317 -0.01052 0.00000 0.00000 0.00000 + C 1.27742 2.54595 10.35080 -0.03326 0.02499 -0.03407 -59.96262 -139.70612 -659.33671 0.03224 0.00000 0.00000 0.00000 + C 4.06494 2.51804 10.04582 0.07737 -0.03715 0.02099 336.91038 884.56277 417.31873 0.02802 0.00000 0.00000 0.00000 + C 2.01151 3.77586 10.34370 -0.01262 0.00450 -0.01301 889.02314 -699.94368 -900.21731 -0.03824 0.00000 0.00000 0.00000 + C 3.51679 3.70497 10.19550 -0.15977 0.07154 0.01765 -5.46886 -1101.16792 529.92039 0.04255 0.00000 0.00000 0.00000 + C 3.00028 -0.04721 -0.31965 0.05038 -0.02464 0.01900 -961.42127 630.76145 -605.59580 0.01129 0.00000 0.00000 0.00000 + C 5.82842 -0.08986 -0.24402 0.03171 0.02548 -0.01285 -83.43148 -419.93604 1295.88004 0.02693 0.00000 0.00000 0.00000 + C 3.71374 1.21056 -0.26708 0.01746 -0.06175 -0.02109 290.24496 -1605.48110 -2155.30356 0.00084 0.00000 0.00000 0.00000 + C 5.15550 1.08934 -0.44809 -0.03465 0.09710 0.05520 -1346.72936 -412.82118 -2596.04389 -0.02741 0.00000 0.00000 0.00000 + C 5.54905 0.09346 10.12823 -0.05554 0.02233 0.04165 -67.28440 -455.48040 -642.18553 -0.00734 0.00000 0.00000 0.00000 + C -0.26017 0.06559 10.50573 0.09604 -0.01713 -0.04058 599.75780 13.26468 1224.05940 0.00876 0.00000 0.00000 0.00000 + C 6.17560 1.36634 10.19104 0.04680 -0.02987 -0.00793 1256.98925 946.70560 -299.53415 -0.00585 0.00000 0.00000 0.00000 + C 7.66312 1.26177 10.26346 -0.06932 0.06123 0.00302 1876.78269 685.64592 35.06749 0.01641 0.00000 0.00000 0.00000 + C 2.97999 2.39108 -0.17049 -0.00117 -0.00384 -0.02790 -1922.04906 724.64948 345.57496 0.00265 0.00000 0.00000 0.00000 + C 5.87572 2.41309 -0.21919 -0.04029 -0.05889 -0.02756 -277.90568 -909.65019 -897.15462 0.00660 0.00000 0.00000 0.00000 + C 3.70387 3.56811 -0.26487 0.01815 0.06882 0.01357 574.83410 -1066.83714 972.28029 -0.01690 0.00000 0.00000 0.00000 + C 5.15508 3.63562 -0.15684 -0.03360 -0.05053 -0.01823 -2035.61498 -634.89162 -1008.71287 -0.00776 0.00000 0.00000 0.00000 + C 5.49297 2.59703 10.11669 0.01466 -0.03143 0.00951 208.34201 -823.89141 -2033.53453 -0.01227 0.00000 0.00000 0.00000 + C -0.16789 2.49124 10.19396 0.01491 0.04174 0.04427 -3.96808 376.80477 1531.21350 -0.03065 0.00000 0.00000 0.00000 + C 6.24088 3.80058 10.30779 -0.02694 -0.01405 -0.03019 1099.80769 -1026.17214 1684.86853 0.01156 0.00000 0.00000 0.00000 + C 7.63171 3.76018 10.38427 0.00096 -0.04426 -0.00851 427.53349 -155.35592 635.24581 0.01137 0.00000 0.00000 0.00000 +32 +time= 295.000 (fs) Energy= -186.43744 (Hartree) Temperature= 1592.342 (Given Temp.= 804.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.25899 -0.01935 -0.23758 0.00407 -0.07483 0.01000 -237.03906 -1940.53824 -414.56077 0.00971 0.00000 0.00000 0.00000 + C 1.63505 -0.04912 -0.19265 -0.05632 -0.04511 -0.00743 -1575.45420 2126.77733 -443.12744 -0.00533 0.00000 0.00000 0.00000 + C -0.50488 1.11020 -0.24998 -0.02389 0.06395 -0.01255 -744.78492 612.57144 1162.47370 0.00444 0.00000 0.00000 0.00000 + C 0.91293 1.15881 -0.26605 -0.02938 -0.03878 0.00481 -717.66310 -21.39676 1250.73147 0.01095 0.00000 0.00000 0.00000 + C 1.22502 0.08412 10.30551 0.02065 -0.01053 0.01407 827.06440 -85.24957 1450.25064 -0.03057 0.00000 0.00000 0.00000 + C 4.05407 0.05183 10.28804 0.07935 0.03290 -0.03486 483.58612 1985.12072 -558.29812 -0.01677 0.00000 0.00000 0.00000 + C 1.93888 1.34047 10.14183 0.01732 -0.03659 0.04433 1654.10605 -848.06163 -299.21293 0.00974 0.00000 0.00000 0.00000 + C 3.38345 1.33694 10.24741 -0.03072 -0.05948 -0.02785 923.84068 922.61551 -137.10943 -0.01945 0.00000 0.00000 0.00000 + C 7.23452 2.33287 -0.31465 0.06722 0.05622 0.02750 -205.90023 -518.98626 -1092.07759 -0.00923 0.00000 0.00000 0.00000 + C 1.54415 2.37098 -0.28555 0.03295 0.01009 0.02361 725.20521 1771.45265 1291.11338 0.02286 0.00000 0.00000 0.00000 + C -0.54456 3.66036 -0.19184 -0.02705 -0.05657 -0.00809 -667.36496 1537.02986 440.29674 -0.01481 0.00000 0.00000 0.00000 + C 0.84977 3.55023 -0.14823 0.01500 0.08991 -0.01591 -873.03383 -365.13601 651.69450 -0.01124 0.00000 0.00000 0.00000 + C 1.27541 2.54556 10.34256 -0.02108 0.01673 -0.03259 -201.78138 -39.31992 -824.52174 0.02810 0.00000 0.00000 0.00000 + C 4.07167 2.52562 10.05101 0.07737 -0.04478 0.01636 673.31579 757.86327 519.42013 0.03293 0.00000 0.00000 0.00000 + C 2.02017 3.76881 10.33385 -0.01908 0.00518 -0.00783 865.55396 -704.33308 -984.87149 -0.03249 0.00000 0.00000 0.00000 + C 3.51001 3.69659 10.20172 -0.14690 0.10173 0.01697 -677.25030 -837.13342 621.72985 0.03694 0.00000 0.00000 0.00000 + C 2.99247 -0.04173 -0.32511 0.04944 -0.03404 0.01955 -781.67356 548.17006 -545.91889 0.00828 0.00000 0.00000 0.00000 + C 5.82889 -0.09312 -0.23117 0.01467 0.02130 -0.02149 47.05140 -326.83222 1285.02980 0.01793 0.00000 0.00000 0.00000 + C 3.71747 1.19138 -0.29024 -0.00615 -0.03303 -0.01545 373.25528 -1918.52411 -2315.73880 0.00222 0.00000 0.00000 0.00000 + C 5.14012 1.08915 -0.47260 -0.01294 0.08195 0.06014 -1537.24582 -18.43648 -2450.46109 -0.02578 0.00000 0.00000 0.00000 + C 5.54602 0.08970 10.12335 -0.04023 0.02606 0.04511 -303.00131 -376.80502 -488.48782 -0.01187 0.00000 0.00000 0.00000 + C -0.24994 0.06500 10.51667 0.09183 -0.01253 -0.04232 1023.40407 -58.31191 1094.24080 0.00174 0.00000 0.00000 0.00000 + C 6.19056 1.37487 10.18761 0.03886 -0.04666 -0.01048 1495.54100 852.66186 -342.86289 -0.00515 0.00000 0.00000 0.00000 + C 7.67960 1.27143 10.26395 -0.07584 0.04733 0.00621 1647.86044 965.85453 48.94032 0.01641 0.00000 0.00000 0.00000 + C 2.96008 2.39840 -0.16809 0.02946 -0.02074 -0.02941 -1991.01244 732.63244 239.78596 -0.00115 0.00000 0.00000 0.00000 + C 5.87115 2.40122 -0.22962 -0.04542 -0.05026 -0.02992 -456.52145 -1187.49596 -1042.87240 0.00485 0.00000 0.00000 0.00000 + C 3.71057 3.55998 -0.25426 -0.00788 0.07476 0.00804 670.23374 -813.11771 1061.67551 -0.01039 0.00000 0.00000 0.00000 + C 5.13263 3.62693 -0.16803 -0.00358 -0.04481 -0.01353 -2244.67081 -868.43640 -1118.95418 -0.00332 0.00000 0.00000 0.00000 + C 5.49574 2.58720 10.09608 0.02257 -0.01864 0.01751 276.87057 -983.44030 -2061.27391 -0.01009 0.00000 0.00000 0.00000 + C -0.16730 2.49689 10.21164 0.02335 0.04011 0.03824 58.53579 564.78594 1768.27134 -0.02160 0.00000 0.00000 0.00000 + C 6.25111 3.78938 10.32393 -0.04112 -0.00480 -0.03805 1023.17824 -1119.40566 1614.06529 0.00746 0.00000 0.00000 0.00000 + C 7.63617 3.75671 10.39047 0.00364 -0.03595 -0.00496 445.79465 -346.57493 620.63007 0.01467 0.00000 0.00000 0.00000 +32 +time= 296.000 (fs) Energy= -186.44413 (Hartree) Temperature= 1738.594 (Given Temp.= 803.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.25673 -0.04239 -0.24141 0.00090 -0.03544 0.01280 -226.13957 -2303.96179 -383.31744 0.01322 0.00000 0.00000 0.00000 + C 1.61653 -0.02919 -0.19750 -0.03719 -0.06492 -0.00388 -1851.96109 1992.67808 -485.61643 -0.00498 0.00000 0.00000 0.00000 + C -0.51352 1.11916 -0.23858 -0.02397 0.04413 -0.01521 -864.05321 896.17562 1139.92106 0.00004 0.00000 0.00000 0.00000 + C 0.90434 1.15697 -0.25302 -0.02836 -0.01016 0.00243 -859.24332 -184.36046 1303.15630 0.01137 0.00000 0.00000 0.00000 + C 1.23437 0.08281 10.32098 0.02314 -0.01224 0.00923 934.83855 -131.55715 1546.58489 -0.02817 0.00000 0.00000 0.00000 + C 4.06236 0.07357 10.28085 0.06945 0.00387 -0.03282 828.31349 2174.06662 -718.64301 -0.01792 0.00000 0.00000 0.00000 + C 1.95658 1.33024 10.14062 -0.00033 -0.02151 0.04633 1769.27463 -1023.17340 -121.24056 0.00471 0.00000 0.00000 0.00000 + C 3.39164 1.34392 10.24484 -0.02811 -0.05845 -0.02813 818.99987 697.31153 -257.23779 -0.01153 0.00000 0.00000 0.00000 + C 7.23522 2.32990 -0.32470 0.05423 0.05910 0.03183 70.27626 -296.94449 -1005.03614 -0.01184 0.00000 0.00000 0.00000 + C 1.55297 2.38957 -0.27132 0.00693 -0.01297 0.02051 881.87753 1859.36078 1423.32933 0.02410 0.00000 0.00000 0.00000 + C -0.55254 3.67375 -0.18767 -0.01729 -0.08176 -0.00980 -797.87367 1339.74026 417.81063 -0.00771 0.00000 0.00000 0.00000 + C 0.84144 3.55025 -0.14221 0.01453 0.10336 -0.01513 -832.72841 1.95428 601.89989 -0.01285 0.00000 0.00000 0.00000 + C 1.27245 2.54585 10.33274 -0.00700 0.00735 -0.03030 -295.28766 29.70341 -982.20843 0.02228 0.00000 0.00000 0.00000 + C 4.08182 2.53152 10.05703 0.06867 -0.04408 0.01293 1014.66261 589.85080 601.36529 0.03468 0.00000 0.00000 0.00000 + C 2.02825 3.76181 10.32342 -0.02705 0.00610 -0.00242 807.95912 -700.81924 -1043.01034 -0.02452 0.00000 0.00000 0.00000 + C 3.49692 3.69227 10.20881 -0.12409 0.11781 0.01405 -1309.94241 -432.71133 708.85928 0.02912 0.00000 0.00000 0.00000 + C 2.98652 -0.03753 -0.32989 0.04352 -0.04254 0.02021 -594.81143 419.73078 -478.09355 0.00374 0.00000 0.00000 0.00000 + C 5.82998 -0.09558 -0.21888 -0.00331 0.01557 -0.03053 109.67734 -246.07081 1228.17854 0.00644 0.00000 0.00000 0.00000 + C 3.72104 1.17031 -0.31464 -0.02868 -0.00535 -0.00889 357.10431 -2106.31566 -2440.11751 0.00553 0.00000 0.00000 0.00000 + C 5.12381 1.09239 -0.49521 0.01177 0.06305 0.06430 -1631.08183 324.28407 -2261.75119 -0.02309 0.00000 0.00000 0.00000 + C 5.54123 0.08692 10.12022 -0.02288 0.02770 0.04753 -479.31282 -277.37756 -312.12534 -0.01616 0.00000 0.00000 0.00000 + C -0.23559 0.06388 10.52612 0.08260 -0.00605 -0.04422 1434.31646 -112.30237 945.23856 -0.00637 0.00000 0.00000 0.00000 + C 6.20753 1.38166 10.18366 0.02963 -0.06068 -0.01257 1696.81299 679.23247 -395.56390 -0.00353 0.00000 0.00000 0.00000 + C 7.69332 1.28332 10.26471 -0.07749 0.02907 0.00985 1372.71515 1188.96806 76.25185 0.01498 0.00000 0.00000 0.00000 + C 2.94089 2.40505 -0.16686 0.06054 -0.03240 -0.03072 -1918.98809 664.65328 122.84990 -0.00442 0.00000 0.00000 0.00000 + C 5.86457 2.38693 -0.24157 -0.04685 -0.03938 -0.03172 -658.50843 -1428.61075 -1195.02757 0.00234 0.00000 0.00000 0.00000 + C 3.71712 3.55477 -0.24303 -0.03696 0.07575 0.00259 654.50556 -520.99739 1122.74349 -0.00362 0.00000 0.00000 0.00000 + C 5.10946 3.61615 -0.18007 0.03036 -0.03603 -0.00866 -2317.55815 -1078.49383 -1204.44989 0.00173 0.00000 0.00000 0.00000 + C 5.49952 2.57633 10.07567 0.03017 -0.00555 0.02549 378.49728 -1086.86099 -2041.06314 -0.00649 0.00000 0.00000 0.00000 + C -0.16572 2.50436 10.23138 0.03026 0.03624 0.03147 157.81666 747.32006 1974.02701 -0.01096 0.00000 0.00000 0.00000 + C 6.25988 3.77770 10.33889 -0.05298 0.00414 -0.04527 877.33772 -1168.38204 1496.37871 0.00210 0.00000 0.00000 0.00000 + C 7.64090 3.75165 10.39663 0.00596 -0.02373 -0.00132 472.50460 -506.09081 615.90751 0.01778 0.00000 0.00000 0.00000 +32 +time= 297.000 (fs) Energy= -186.44369 (Hartree) Temperature= 1820.382 (Given Temp.= 802.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.25446 -0.06730 -0.24478 -0.00661 0.00866 0.01490 -226.25644 -2490.81940 -336.45533 0.01691 0.00000 0.00000 0.00000 + C 1.59615 -0.01164 -0.20260 -0.01544 -0.08403 -0.00065 -2038.45554 1755.79988 -510.04452 -0.00447 0.00000 0.00000 0.00000 + C -0.52330 1.13011 -0.22762 -0.02198 0.02251 -0.01748 -978.67760 1095.37110 1095.85167 -0.00414 0.00000 0.00000 0.00000 + C 0.89441 1.15467 -0.23966 -0.02829 0.01862 0.00042 -992.09795 -229.84884 1335.40596 0.01229 0.00000 0.00000 0.00000 + C 1.24484 0.08096 10.33709 0.02485 -0.01338 0.00427 1047.17901 -184.82303 1611.33590 -0.02450 0.00000 0.00000 0.00000 + C 4.07367 0.09585 10.27217 0.05618 -0.02259 -0.02928 1131.92169 2227.11783 -867.68848 -0.01683 0.00000 0.00000 0.00000 + C 1.97455 1.31894 10.14132 -0.01831 -0.00668 0.04710 1797.89716 -1130.20731 69.88343 -0.00042 0.00000 0.00000 0.00000 + C 3.39880 1.34857 10.24105 -0.02234 -0.05301 -0.02812 715.69548 465.43964 -378.88583 -0.00249 0.00000 0.00000 0.00000 + C 7.23820 2.32935 -0.33359 0.03692 0.05984 0.03526 297.55304 -55.56513 -889.37311 -0.01498 0.00000 0.00000 0.00000 + C 1.56222 2.40794 -0.25599 -0.02120 -0.03174 0.01740 925.70584 1836.82741 1532.99934 0.02453 0.00000 0.00000 0.00000 + C -0.56137 3.68397 -0.18382 -0.00364 -0.10716 -0.01080 -883.51607 1021.55787 384.03867 0.00087 0.00000 0.00000 0.00000 + C 0.83358 3.55458 -0.13672 0.01441 0.11083 -0.01451 -786.30060 432.96962 549.04959 -0.01561 0.00000 0.00000 0.00000 + C 1.26916 2.54646 10.32148 0.00764 -0.00206 -0.02701 -329.51023 60.85869 -1125.20370 0.01530 0.00000 0.00000 0.00000 + C 4.09500 2.53568 10.06368 0.05132 -0.03524 0.01074 1318.20632 416.04943 665.48400 0.03294 0.00000 0.00000 0.00000 + C 2.03534 3.75493 10.31271 -0.03689 0.00766 0.00304 708.86716 -687.29387 -1070.80367 -0.01470 0.00000 0.00000 0.00000 + C 3.47842 3.69278 10.21660 -0.09071 0.11853 0.00893 -1849.59153 51.16208 779.47257 0.01983 0.00000 0.00000 0.00000 + C 2.98228 -0.03503 -0.33391 0.03385 -0.05000 0.02092 -423.46694 249.48835 -401.91908 -0.00164 0.00000 0.00000 0.00000 + C 5.83096 -0.09744 -0.20767 -0.01973 0.00884 -0.03933 97.74245 -185.30992 1121.72018 -0.00646 0.00000 0.00000 0.00000 + C 3.72347 1.14867 -0.33982 -0.04828 0.02005 -0.00231 243.55152 -2164.38279 -2518.57037 0.01022 0.00000 0.00000 0.00000 + C 5.10772 1.09832 -0.51553 0.03659 0.04233 0.06744 -1609.68480 592.68330 -2032.00157 -0.01941 0.00000 0.00000 0.00000 + C 5.53540 0.08526 10.11903 -0.00428 0.02732 0.04867 -582.87121 -166.60320 -119.24054 -0.02003 0.00000 0.00000 0.00000 + C -0.21756 0.06249 10.53389 0.06932 0.00115 -0.04588 1803.06506 -139.44180 776.91982 -0.01472 0.00000 0.00000 0.00000 + C 6.22602 1.38604 10.17911 0.01938 -0.07109 -0.01408 1849.11824 437.76282 -454.69246 -0.00130 0.00000 0.00000 0.00000 + C 7.70405 1.29662 10.26590 -0.07448 0.00890 0.01359 1072.87407 1330.36085 118.60775 0.01222 0.00000 0.00000 0.00000 + C 2.92390 2.41046 -0.16689 0.08944 -0.03933 -0.03162 -1699.13995 540.83262 -3.16525 -0.00698 0.00000 0.00000 0.00000 + C 5.85592 2.37076 -0.25505 -0.04438 -0.02633 -0.03275 -865.05500 -1617.05116 -1347.55138 -0.00053 0.00000 0.00000 0.00000 + C 3.72223 3.55263 -0.23150 -0.06634 0.07270 -0.00250 511.49555 -213.98628 1152.58658 0.00270 0.00000 0.00000 0.00000 + C 5.08715 3.60368 -0.19268 0.06481 -0.02567 -0.00405 -2230.29613 -1247.04342 -1261.00781 0.00670 0.00000 0.00000 0.00000 + C 5.50463 2.56504 10.05597 0.03698 0.00670 0.03316 510.70261 -1128.46007 -1969.39405 -0.00180 0.00000 0.00000 0.00000 + C -0.16286 2.51347 10.25277 0.03514 0.02970 0.02420 286.66513 911.11418 2138.75776 0.00038 0.00000 0.00000 0.00000 + C 6.26659 3.76599 10.35222 -0.06101 0.01232 -0.05151 671.31684 -1170.95213 1333.03532 -0.00407 0.00000 0.00000 0.00000 + C 7.64595 3.74552 10.40284 0.00710 -0.00833 0.00226 505.36281 -613.60730 620.84861 0.02018 0.00000 0.00000 0.00000 +32 +time= 298.000 (fs) Energy= -186.43613 (Hartree) Temperature= 1819.911 (Given Temp.= 801.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.25191 -0.09204 -0.24755 -0.01788 0.05279 0.01630 -255.38426 -2473.52200 -277.17877 0.02027 0.00000 0.00000 0.00000 + C 1.57497 0.00257 -0.20777 0.00597 -0.10029 0.00214 -2117.75853 1420.22395 -516.61754 -0.00382 0.00000 0.00000 0.00000 + C -0.53408 1.14208 -0.21731 -0.01800 0.00125 -0.01921 -1077.21554 1196.97013 1031.46360 -0.00731 0.00000 0.00000 0.00000 + C 0.88325 1.15313 -0.22619 -0.02832 0.04437 -0.00105 -1116.91839 -154.29355 1347.07125 0.01353 0.00000 0.00000 0.00000 + C 1.25642 0.07854 10.35350 0.02542 -0.01386 -0.00068 1158.11218 -241.73413 1641.04844 -0.01991 0.00000 0.00000 0.00000 + C 4.08741 0.11735 10.26222 0.03982 -0.04531 -0.02452 1373.54694 2150.02433 -995.72857 -0.01373 0.00000 0.00000 0.00000 + C 1.99191 1.30727 10.14398 -0.03501 0.00676 0.04661 1735.35873 -1166.39933 265.80506 -0.00547 0.00000 0.00000 0.00000 + C 3.40508 1.35106 10.23607 -0.01417 -0.04385 -0.02775 628.31528 248.92673 -498.46005 0.00701 0.00000 0.00000 0.00000 + C 7.24273 2.33127 -0.34109 0.01724 0.05840 0.03753 453.00032 192.35525 -749.75792 -0.01848 0.00000 0.00000 0.00000 + C 1.57067 2.42513 -0.23982 -0.04849 -0.04485 0.01460 844.65846 1718.83488 1616.60785 0.02402 0.00000 0.00000 0.00000 + C -0.57042 3.68981 -0.18040 0.01181 -0.13007 -0.01107 -905.22499 584.49398 342.03507 0.00994 0.00000 0.00000 0.00000 + C 0.82625 3.56354 -0.13179 0.01549 0.11155 -0.01411 -732.39681 896.14527 492.88857 -0.01906 0.00000 0.00000 0.00000 + C 1.26616 2.54699 10.30903 0.02153 -0.01074 -0.02269 -300.28105 52.74855 -1245.77731 0.00777 0.00000 0.00000 0.00000 + C 4.11041 2.53841 10.07083 0.02749 -0.02115 0.00957 1541.05306 272.93162 714.96947 0.02814 0.00000 0.00000 0.00000 + C 2.04095 3.74833 10.30205 -0.04857 0.00996 0.00828 561.08742 -660.64436 -1066.26158 -0.00359 0.00000 0.00000 0.00000 + C 3.45602 3.69821 10.22483 -0.04816 0.10698 0.00217 -2239.89141 543.44066 822.29794 0.00986 0.00000 0.00000 0.00000 + C 2.97942 -0.03459 -0.33709 0.02188 -0.05603 0.02159 -286.18068 43.83887 -318.15043 -0.00689 0.00000 0.00000 0.00000 + C 5.83113 -0.09894 -0.19800 -0.03261 0.00167 -0.04733 16.57560 -150.02601 966.81504 -0.01936 0.00000 0.00000 0.00000 + C 3.72392 1.12770 -0.36529 -0.06312 0.04246 0.00375 45.00799 -2097.36990 -2547.03947 0.01507 0.00000 0.00000 0.00000 + C 5.09302 1.10605 -0.53321 0.05805 0.02119 0.06928 -1469.87553 772.77830 -1767.37852 -0.01492 0.00000 0.00000 0.00000 + C 5.52935 0.08471 10.11985 0.01496 0.02513 0.04844 -604.98248 -54.48812 81.79388 -0.02316 0.00000 0.00000 0.00000 + C -0.19652 0.06113 10.53982 0.05300 0.00800 -0.04684 2104.21806 -135.69709 592.29034 -0.02249 0.00000 0.00000 0.00000 + C 6.24545 1.38750 10.17395 0.00830 -0.07739 -0.01495 1943.36961 146.01307 -516.56851 0.00124 0.00000 0.00000 0.00000 + C 7.71177 1.31040 10.26765 -0.06703 -0.01067 0.01707 771.81866 1377.22884 175.82382 0.00847 0.00000 0.00000 0.00000 + C 2.91049 2.41427 -0.16824 0.11292 -0.04285 -0.03216 -1340.68653 381.63606 -134.47486 -0.00888 0.00000 0.00000 0.00000 + C 5.84536 2.35338 -0.26998 -0.03837 -0.01129 -0.03264 -1055.68721 -1738.40582 -1493.59162 -0.00311 0.00000 0.00000 0.00000 + C 3.72463 3.55349 -0.21999 -0.09166 0.06668 -0.00701 240.02564 86.11897 1150.78941 0.00816 0.00000 0.00000 0.00000 + C 5.06737 3.59005 -0.20556 0.09518 -0.01498 -0.00019 -1978.00713 -1362.90891 -1287.30257 0.01083 0.00000 0.00000 0.00000 + C 5.51131 2.55395 10.03751 0.04239 0.01734 0.04005 667.97068 -1109.09121 -1846.55860 0.00332 0.00000 0.00000 0.00000 + C -0.15851 2.52388 10.27532 0.03764 0.02021 0.01652 434.65120 1041.20132 2255.13326 0.01147 0.00000 0.00000 0.00000 + C 6.27083 3.75470 10.36351 -0.06428 0.01956 -0.05649 423.13610 -1128.57382 1129.18882 -0.01048 0.00000 0.00000 0.00000 + C 7.65134 3.73899 10.40919 0.00663 0.00905 0.00559 538.58463 -652.75653 634.82451 0.02154 0.00000 0.00000 0.00000 +32 +time= 299.000 (fs) Energy= -186.42460 (Hartree) Temperature= 1746.533 (Given Temp.= 800.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.24862 -0.11454 -0.24965 -0.03019 0.09122 0.01708 -328.74329 -2250.67542 -209.42870 0.02256 0.00000 0.00000 0.00000 + C 1.55408 0.01260 -0.21284 0.02417 -0.11072 0.00451 -2088.98983 1003.22971 -506.85296 -0.00310 0.00000 0.00000 0.00000 + C -0.54557 1.15408 -0.20781 -0.01267 -0.01793 -0.02037 -1149.45901 1199.81058 950.00251 -0.00890 0.00000 0.00000 0.00000 + C 0.87093 1.15342 -0.21279 -0.02693 0.06403 -0.00198 -1231.73296 29.26612 1340.00314 0.01473 0.00000 0.00000 0.00000 + C 1.26903 0.07556 10.36985 0.02454 -0.01365 -0.00554 1260.83414 -298.51317 1634.92578 -0.01487 0.00000 0.00000 0.00000 + C 4.10276 0.13693 10.25126 0.02100 -0.06369 -0.01907 1535.35279 1958.67929 -1095.19118 -0.00916 0.00000 0.00000 0.00000 + C 2.00778 1.29591 10.14855 -0.04905 0.01835 0.04488 1587.36258 -1136.21895 457.71164 -0.01027 0.00000 0.00000 0.00000 + C 3.41077 1.35173 10.22994 -0.00483 -0.03217 -0.02700 568.54299 67.32642 -612.20301 0.01610 0.00000 0.00000 0.00000 + C 7.24796 2.33560 -0.34703 -0.00249 0.05456 0.03864 523.32897 433.19853 -593.38708 -0.02170 0.00000 0.00000 0.00000 + C 1.57710 2.44043 -0.22308 -0.07111 -0.05227 0.01229 642.73038 1530.21497 1673.67326 0.02222 0.00000 0.00000 0.00000 + C -0.57897 3.69027 -0.17745 0.02566 -0.14595 -0.01086 -854.68720 46.10029 295.54902 0.01836 0.00000 0.00000 0.00000 + C 0.81958 3.57709 -0.12746 0.01813 0.10523 -0.01377 -666.99865 1355.15335 433.53000 -0.02209 0.00000 0.00000 0.00000 + C 1.26405 2.54707 10.29565 0.03342 -0.01827 -0.01743 -210.76245 8.29850 -1337.18275 0.00019 0.00000 0.00000 0.00000 + C 4.12693 2.54026 10.07836 0.00093 -0.00598 0.00872 1651.58821 185.04518 752.99131 0.02115 0.00000 0.00000 0.00000 + C 2.04454 3.74214 10.29175 -0.06125 0.01283 0.01298 359.37154 -618.23812 -1030.09911 0.00806 0.00000 0.00000 0.00000 + C 3.43168 3.70806 10.23312 -0.00000 0.08828 -0.00508 -2434.45935 984.27014 829.55732 0.00027 0.00000 0.00000 0.00000 + C 2.97747 -0.03647 -0.33937 0.00906 -0.06013 0.02217 -195.24029 -187.66107 -228.43560 -0.01091 0.00000 0.00000 0.00000 + C 5.82995 -0.10037 -0.19031 -0.04102 -0.00536 -0.05402 -118.14458 -142.84898 769.32966 -0.03087 0.00000 0.00000 0.00000 + C 3.72177 1.10852 -0.39056 -0.07172 0.06158 0.00912 -215.78440 -1917.89797 -2526.70210 0.01869 0.00000 0.00000 0.00000 + C 5.08074 1.11464 -0.54799 0.07280 0.00030 0.06966 -1227.25218 858.81508 -1477.86230 -0.00981 0.00000 0.00000 0.00000 + C 5.52393 0.08521 10.12267 0.03397 0.02130 0.04687 -541.99992 49.41762 281.61683 -0.02521 0.00000 0.00000 0.00000 + C -0.17333 0.06011 10.54379 0.03464 0.01372 -0.04679 2319.01718 -102.39241 397.57672 -0.02912 0.00000 0.00000 0.00000 + C 6.26519 1.38576 10.16817 -0.00338 -0.07952 -0.01523 1973.86808 -173.94517 -577.42536 0.00382 0.00000 0.00000 0.00000 + C 7.71670 1.32370 10.27011 -0.05550 -0.02771 0.02013 493.45456 1330.49437 245.89204 0.00423 0.00000 0.00000 0.00000 + C 2.90178 2.41631 -0.17091 0.12735 -0.04427 -0.03246 -871.68470 203.88873 -267.14655 -0.01018 0.00000 0.00000 0.00000 + C 5.83324 2.33556 -0.28624 -0.02949 0.00570 -0.03120 -1212.13219 -1781.66919 -1625.62417 -0.00472 0.00000 0.00000 0.00000 + C 3.72324 3.55711 -0.20880 -0.10790 0.05866 -0.01092 -139.06829 361.37809 1119.48163 0.01254 0.00000 0.00000 0.00000 + C 5.05156 3.57583 -0.21841 0.11648 -0.00471 0.00269 -1581.03381 -1422.14811 -1285.66802 0.01318 0.00000 0.00000 0.00000 + C 5.51973 2.54360 10.02073 0.04578 0.02560 0.04587 841.74249 -1035.32597 -1677.62125 0.00816 0.00000 0.00000 0.00000 + C -0.15262 2.53511 10.29851 0.03760 0.00810 0.00866 589.26964 1122.65750 2318.87083 0.02148 0.00000 0.00000 0.00000 + C 6.27239 3.74425 10.37245 -0.06246 0.02581 -0.06001 156.80646 -1045.58608 893.53981 -0.01653 0.00000 0.00000 0.00000 + C 7.65698 3.73285 10.41576 0.00451 0.02698 0.00844 564.90306 -614.12385 656.57861 0.02171 0.00000 0.00000 0.00000 +32 +time= 300.000 (fs) Energy= -186.41409 (Hartree) Temperature= 1633.585 (Given Temp.= 799.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.24413 -0.13306 -0.25102 -0.03967 0.11839 0.01766 -449.39330 -1851.52982 -137.08860 0.02294 0.00000 0.00000 0.00000 + C 1.53441 0.01797 -0.21767 0.03740 -0.11257 0.00651 -1967.32311 537.20662 -483.01827 -0.00264 0.00000 0.00000 0.00000 + C -0.55746 1.16521 -0.19925 -0.00711 -0.03387 -0.02098 -1189.31168 1113.29453 855.97328 -0.00855 0.00000 0.00000 0.00000 + C 0.85763 1.15634 -0.19962 -0.02270 0.07532 -0.00259 -1329.36630 292.29992 1317.44186 0.01520 0.00000 0.00000 0.00000 + C 1.28251 0.07204 10.38580 0.02200 -0.01272 -0.01026 1348.28973 -351.44290 1594.59913 -0.00987 0.00000 0.00000 0.00000 + C 4.11882 0.15369 10.23964 0.00101 -0.07723 -0.01340 1605.33318 1675.86272 -1162.07201 -0.00384 0.00000 0.00000 0.00000 + C 2.02147 1.28542 10.15493 -0.05915 0.02799 0.04211 1368.72835 -1048.61785 637.28687 -0.01448 0.00000 0.00000 0.00000 + C 3.41619 1.35108 10.22278 0.00428 -0.01949 -0.02584 542.60224 -65.69965 -716.82691 0.02389 0.00000 0.00000 0.00000 + C 7.25304 2.34213 -0.35131 -0.02050 0.04792 0.03859 507.49043 652.95287 -428.30115 -0.02369 0.00000 0.00000 0.00000 + C 1.58053 2.45342 -0.20602 -0.08542 -0.05519 0.01030 343.42758 1298.94320 1706.22584 0.01900 0.00000 0.00000 0.00000 + C -0.58637 3.68473 -0.17497 0.03430 -0.14975 -0.01053 -740.05563 -554.59801 247.62664 0.02489 0.00000 0.00000 0.00000 + C 0.81373 3.59483 -0.12374 0.02192 0.09209 -0.01336 -585.31384 1773.45334 372.16630 -0.02330 0.00000 0.00000 0.00000 + C 1.26334 2.54640 10.28171 0.04233 -0.02447 -0.01154 -71.08058 -66.91375 -1394.71573 -0.00687 0.00000 0.00000 0.00000 + C 4.14331 2.54185 10.08617 -0.02415 0.00696 0.00754 1637.80288 158.49330 780.69612 0.01324 0.00000 0.00000 0.00000 + C 2.04558 3.73656 10.28209 -0.07285 0.01586 0.01689 103.65318 -558.89180 -965.86248 0.01924 0.00000 0.00000 0.00000 + C 3.40759 3.72142 10.24112 0.04849 0.06728 -0.01178 -2408.50860 1336.83230 799.70015 -0.00808 0.00000 0.00000 0.00000 + C 2.97591 -0.04080 -0.34072 -0.00361 -0.06155 0.02256 -155.90854 -432.94244 -134.97001 -0.01275 0.00000 0.00000 0.00000 + C 5.82709 -0.10200 -0.18492 -0.04497 -0.01181 -0.05911 -285.56986 -163.37595 538.85965 -0.03969 0.00000 0.00000 0.00000 + C 3.71668 1.09208 -0.41518 -0.07322 0.07721 0.01373 -508.41443 -1644.18265 -2462.36459 0.01998 0.00000 0.00000 0.00000 + C 5.07160 1.12315 -0.55974 0.07836 -0.02027 0.06868 -914.77924 850.89000 -1175.74070 -0.00438 0.00000 0.00000 0.00000 + C 5.51997 0.08657 10.12738 0.05180 0.01606 0.04413 -396.53662 136.51433 471.24258 -0.02607 0.00000 0.00000 0.00000 + C -0.14896 0.05966 10.54580 0.01533 0.01798 -0.04561 2436.72887 -44.86298 200.77826 -0.03429 0.00000 0.00000 0.00000 + C 6.28458 1.38077 10.16183 -0.01542 -0.07757 -0.01489 1938.90848 -499.09158 -634.01947 0.00629 0.00000 0.00000 0.00000 + C 7.71930 1.33573 10.27337 -0.04054 -0.04111 0.02276 259.93294 1202.37221 325.93762 0.00008 0.00000 0.00000 0.00000 + C 2.89839 2.41651 -0.17489 0.12976 -0.04459 -0.03256 -338.65403 19.64913 -397.92034 -0.01106 0.00000 0.00000 0.00000 + C 5.82004 2.31817 -0.30360 -0.01822 0.02443 -0.02835 -1320.50010 -1739.21155 -1736.74607 -0.00484 0.00000 0.00000 0.00000 + C 3.71743 3.56310 -0.19817 -0.11097 0.04908 -0.01458 -581.34254 598.78429 1062.52017 0.01573 0.00000 0.00000 0.00000 + C 5.04071 3.56156 -0.23102 0.12473 0.00507 0.00471 -1085.16690 -1426.32983 -1261.04170 0.01315 0.00000 0.00000 0.00000 + C 5.52994 2.53441 10.00602 0.04635 0.03128 0.05055 1021.03004 -919.00155 -1471.23885 0.01192 0.00000 0.00000 0.00000 + C -0.14524 2.54655 10.32180 0.03504 -0.00569 0.00110 737.61025 1144.02251 2329.61435 0.02975 0.00000 0.00000 0.00000 + C 6.27138 3.73496 10.37882 -0.05590 0.03116 -0.06190 -101.73379 -928.27581 637.09902 -0.02167 0.00000 0.00000 0.00000 + C 7.66276 3.72788 10.42260 0.00129 0.04375 0.01059 577.42092 -496.60315 684.15905 0.02078 0.00000 0.00000 0.00000 +32 +time= 301.000 (fs) Energy= -186.40876 (Hartree) Temperature= 1520.763 (Given Temp.= 798.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.23809 -0.14638 -0.25164 -0.04307 0.13073 0.01838 -603.65292 -1332.56084 -62.35759 0.02098 0.00000 0.00000 0.00000 + C 1.51663 0.01863 -0.22214 0.04532 -0.10428 0.00831 -1778.03122 66.20319 -447.63823 -0.00263 0.00000 0.00000 0.00000 + C -0.56943 1.17476 -0.19170 -0.00227 -0.04590 -0.02117 -1196.64771 954.13056 754.18091 -0.00639 0.00000 0.00000 0.00000 + C 0.84365 1.16230 -0.18679 -0.01522 0.07744 -0.00319 -1397.97070 595.50451 1282.52334 0.01453 0.00000 0.00000 0.00000 + C 1.29665 0.06807 10.40103 0.01777 -0.01111 -0.01466 1413.70278 -397.09767 1523.16530 -0.00526 0.00000 0.00000 0.00000 + C 4.13462 0.16698 10.22769 -0.01855 -0.08593 -0.00805 1580.05403 1328.74592 -1195.79701 0.00153 0.00000 0.00000 0.00000 + C 2.03248 1.27628 10.16291 -0.06427 0.03571 0.03852 1101.32147 -914.71013 797.97493 -0.01782 0.00000 0.00000 0.00000 + C 3.42170 1.34963 10.21468 0.01172 -0.00717 -0.02430 550.17442 -144.33738 -809.67650 0.02989 0.00000 0.00000 0.00000 + C 7.25718 2.35051 -0.35393 -0.03568 0.03798 0.03753 414.19825 837.28693 -262.49299 -0.02379 0.00000 0.00000 0.00000 + C 1.58040 2.46391 -0.18885 -0.08917 -0.05502 0.00833 -12.81495 1049.02307 1716.97529 0.01438 0.00000 0.00000 0.00000 + C -0.59223 3.67315 -0.17297 0.03561 -0.13791 -0.01040 -585.98663 -1157.89686 199.80945 0.02866 0.00000 0.00000 0.00000 + C 0.80888 3.61601 -0.12063 0.02560 0.07253 -0.01267 -484.79471 2118.17579 310.48718 -0.02155 0.00000 0.00000 0.00000 + C 1.26437 2.54474 10.26754 0.04763 -0.02924 -0.00534 103.64085 -165.91346 -1416.55898 -0.01279 0.00000 0.00000 0.00000 + C 4.15839 2.54369 10.09414 -0.04443 0.01621 0.00574 1508.82414 184.11165 797.13441 0.00544 0.00000 0.00000 0.00000 + C 2.04361 3.73172 10.27330 -0.08010 0.01856 0.01975 -196.69766 -483.66190 -879.09911 0.02906 0.00000 0.00000 0.00000 + C 3.38593 3.73730 10.24849 0.09146 0.04717 -0.01733 -2165.69676 1587.95135 736.62322 -0.01503 0.00000 0.00000 0.00000 + C 2.97423 -0.04757 -0.34113 -0.01547 -0.05936 0.02264 -167.82202 -677.13944 -40.20886 -0.01218 0.00000 0.00000 0.00000 + C 5.82244 -0.10409 -0.18205 -0.04495 -0.01720 -0.06253 -464.54779 -208.77748 286.69771 -0.04495 0.00000 0.00000 0.00000 + C 3.70869 1.07910 -0.43879 -0.06799 0.08904 0.01758 -799.05892 -1297.71279 -2361.10233 0.01834 0.00000 0.00000 0.00000 + C 5.06583 1.13067 -0.56847 0.07400 -0.04066 0.06640 -576.97003 752.25549 -872.97305 0.00107 0.00000 0.00000 0.00000 + C 5.51819 0.08857 10.13381 0.06708 0.00973 0.04046 -177.07377 199.81649 643.23304 -0.02575 0.00000 0.00000 0.00000 + C -0.12441 0.05995 10.54590 -0.00398 0.02074 -0.04336 2454.85205 29.62578 10.09846 -0.03778 0.00000 0.00000 0.00000 + C 6.30298 1.37269 10.15500 -0.02730 -0.07208 -0.01404 1840.18378 -807.71158 -683.54337 0.00849 0.00000 0.00000 0.00000 + C 7.72019 1.34584 10.27750 -0.02313 -0.05052 0.02488 89.07325 1011.92453 413.06152 -0.00341 0.00000 0.00000 0.00000 + C 2.90038 2.41488 -0.18013 0.11908 -0.04419 -0.03225 199.13606 -163.37047 -524.14580 -0.01167 0.00000 0.00000 0.00000 + C 5.80633 2.30209 -0.32182 -0.00495 0.04429 -0.02416 -1370.91002 -1607.21803 -1821.19628 -0.00336 0.00000 0.00000 0.00000 + C 3.70717 3.57098 -0.18834 -0.09960 0.03776 -0.01842 -1025.26944 788.88448 983.15179 0.01785 0.00000 0.00000 0.00000 + C 5.03517 3.54777 -0.24321 0.11886 0.01462 0.00630 -554.30690 -1379.42165 -1218.77802 0.01071 0.00000 0.00000 0.00000 + C 5.54186 2.52667 9.99364 0.04352 0.03432 0.05410 1192.17300 -774.00666 -1237.32111 0.01407 0.00000 0.00000 0.00000 + C -0.13657 2.55755 10.34472 0.03012 -0.01956 -0.00571 867.64984 1099.75676 2291.24474 0.03584 0.00000 0.00000 0.00000 + C 6.26809 3.72713 10.38254 -0.04541 0.03567 -0.06216 -328.85644 -783.59775 371.68899 -0.02534 0.00000 0.00000 0.00000 + C 7.66848 3.72480 10.42975 -0.00211 0.05759 0.01187 572.12464 -308.26240 714.83894 0.01887 0.00000 0.00000 0.00000 +32 +time= 302.000 (fs) Energy= -186.40982 (Hartree) Temperature= 1432.787 (Given Temp.= 797.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.23045 -0.15404 -0.25150 -0.03960 0.12825 0.01926 -764.45354 -765.51747 14.12552 0.01669 0.00000 0.00000 0.00000 + C 1.50114 0.01502 -0.22617 0.04916 -0.08602 0.01000 -1548.61188 -361.21898 -402.66615 -0.00298 0.00000 0.00000 0.00000 + C -0.58119 1.18219 -0.18522 0.00121 -0.05375 -0.02107 -1176.06922 742.89915 648.77083 -0.00313 0.00000 0.00000 0.00000 + C 0.82940 1.17127 -0.17442 -0.00521 0.07124 -0.00400 -1425.22287 896.82443 1237.33876 0.01265 0.00000 0.00000 0.00000 + C 1.31116 0.06374 10.41528 0.01179 -0.00873 -0.01847 1450.96746 -432.54241 1425.15385 -0.00109 0.00000 0.00000 0.00000 + C 4.14927 0.17643 10.21570 -0.03599 -0.09016 -0.00325 1464.84415 944.71212 -1198.92681 0.00645 0.00000 0.00000 0.00000 + C 2.04060 1.26882 10.17226 -0.06398 0.04151 0.03432 811.42302 -746.06399 935.19825 -0.02024 0.00000 0.00000 0.00000 + C 3.42754 1.34793 10.20579 0.01643 0.00367 -0.02232 584.26236 -170.01812 -888.81728 0.03399 0.00000 0.00000 0.00000 + C 7.25976 2.36022 -0.35496 -0.04771 0.02433 0.03556 258.16051 971.46755 -102.84351 -0.02180 0.00000 0.00000 0.00000 + C 1.57664 2.47189 -0.17177 -0.08270 -0.05290 0.00589 -376.60235 798.21117 1707.98677 0.00855 0.00000 0.00000 0.00000 + C -0.59649 3.65623 -0.17145 0.03025 -0.11030 -0.01042 -425.96305 -1692.07572 152.23872 0.02954 0.00000 0.00000 0.00000 + C 0.80520 3.63962 -0.11812 0.02758 0.04706 -0.01152 -368.17876 2361.43693 250.87560 -0.01655 0.00000 0.00000 0.00000 + C 1.26733 2.54193 10.25351 0.04905 -0.03245 0.00102 295.52221 -281.13969 -1403.13860 -0.01703 0.00000 0.00000 0.00000 + C 4.17129 2.54614 10.10215 -0.05802 0.02171 0.00319 1289.72609 245.68492 800.52174 -0.00161 0.00000 0.00000 0.00000 + C 2.03842 3.72776 10.26553 -0.07942 0.02059 0.02148 -518.84122 -395.80657 -776.66699 0.03656 0.00000 0.00000 0.00000 + C 3.36855 3.75471 10.25496 0.12366 0.02921 -0.02160 -1738.20331 1740.89783 647.33574 -0.02080 0.00000 0.00000 0.00000 + C 2.97196 -0.05660 -0.34059 -0.02612 -0.05256 0.02212 -226.82371 -902.58325 53.11411 -0.00973 0.00000 0.00000 0.00000 + C 5.81608 -0.10683 -0.18181 -0.04176 -0.02115 -0.06432 -636.48249 -273.79650 24.09320 -0.04645 0.00000 0.00000 0.00000 + C 3.69812 1.07008 -0.46110 -0.05749 0.09647 0.02081 -1056.72494 -901.76874 -2230.52217 0.01385 0.00000 0.00000 0.00000 + C 5.06322 1.13634 -0.57427 0.06090 -0.06025 0.06297 -260.45703 567.48745 -580.20827 0.00614 0.00000 0.00000 0.00000 + C 5.51921 0.09091 10.14173 0.07824 0.00281 0.03598 101.23078 234.56623 792.25524 -0.02438 0.00000 0.00000 0.00000 + C -0.10064 0.06109 10.54423 -0.02238 0.02214 -0.04023 2377.30383 113.56487 -167.33825 -0.03951 0.00000 0.00000 0.00000 + C 6.31981 1.36187 10.14776 -0.03822 -0.06362 -0.01255 1682.74879 -1081.85320 -723.92712 0.01028 0.00000 0.00000 0.00000 + C 7.72012 1.35365 10.28254 -0.00465 -0.05611 0.02652 -7.62025 780.41246 504.19518 -0.00581 0.00000 0.00000 0.00000 + C 2.90719 2.41148 -0.18656 0.09696 -0.04316 -0.03127 680.34636 -339.69443 -642.87419 -0.01195 0.00000 0.00000 0.00000 + C 5.79276 2.28823 -0.34056 0.00964 0.06404 -0.01904 -1356.92555 -1386.26751 -1874.50350 -0.00056 0.00000 0.00000 0.00000 + C 3.69311 3.58022 -0.17951 -0.07622 0.02438 -0.02249 -1406.34448 923.37555 883.27927 0.01927 0.00000 0.00000 0.00000 + C 5.03462 3.53492 -0.25484 0.10116 0.02431 0.00775 -55.18575 -1285.27972 -1162.76755 0.00646 0.00000 0.00000 0.00000 + C 5.55526 2.52052 9.98379 0.03713 0.03487 0.05657 1340.08788 -614.54708 -985.68822 0.01449 0.00000 0.00000 0.00000 + C -0.12688 2.56747 10.36682 0.02308 -0.03187 -0.01179 968.94837 992.45166 2210.59215 0.03959 0.00000 0.00000 0.00000 + C 6.26303 3.72094 10.38362 -0.03200 0.03942 -0.06076 -506.07876 -618.39122 108.49719 -0.02703 0.00000 0.00000 0.00000 + C 7.67397 3.72415 10.43720 -0.00465 0.06714 0.01216 549.21735 -65.42773 745.31651 0.01614 0.00000 0.00000 0.00000 +32 +time= 303.000 (fs) Energy= -186.41524 (Hartree) Temperature= 1369.448 (Given Temp.= 796.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.22143 -0.15624 -0.25058 -0.03081 0.11437 0.02012 -902.17018 -219.89769 92.03355 0.01058 0.00000 0.00000 0.00000 + C 1.48813 0.00802 -0.22967 0.05090 -0.05954 0.01154 -1300.89015 -700.32866 -349.62507 -0.00343 0.00000 0.00000 0.00000 + C -0.59254 1.18720 -0.17979 0.00317 -0.05747 -0.02075 -1134.99263 501.21422 542.96525 0.00018 0.00000 0.00000 0.00000 + C 0.81538 1.18286 -0.16259 0.00571 0.05889 -0.00515 -1402.62082 1159.26722 1182.94320 0.00982 0.00000 0.00000 0.00000 + C 1.32570 0.05920 10.42834 0.00433 -0.00547 -0.02148 1454.31677 -454.78613 1306.06584 0.00291 0.00000 0.00000 0.00000 + C 4.16200 0.18191 10.20394 -0.04956 -0.09047 0.00087 1273.26269 548.59347 -1175.35026 0.01057 0.00000 0.00000 0.00000 + C 2.04586 1.26327 10.18272 -0.05848 0.04522 0.02960 526.00365 -554.16245 1046.07873 -0.02180 0.00000 0.00000 0.00000 + C 3.43387 1.34644 10.19627 0.01795 0.01241 -0.01986 633.17890 -149.86527 -952.40357 0.03620 0.00000 0.00000 0.00000 + C 7.26032 2.37063 -0.35451 -0.05676 0.00692 0.03275 55.96267 1040.64547 45.01295 -0.01783 0.00000 0.00000 0.00000 + C 1.56962 2.47748 -0.15498 -0.06865 -0.04963 0.00276 -701.71492 558.31392 1679.38415 0.00187 0.00000 0.00000 0.00000 + C -0.59939 3.63534 -0.17040 0.02107 -0.07029 -0.01032 -289.74864 -2089.08604 105.05726 0.02806 0.00000 0.00000 0.00000 + C 0.80275 3.66443 -0.11616 0.02632 0.01646 -0.00973 -244.57637 2480.37655 196.20844 -0.00886 0.00000 0.00000 0.00000 + C 1.27219 2.53789 10.23995 0.04666 -0.03389 0.00750 486.08030 -404.62588 -1355.91227 -0.01927 0.00000 0.00000 0.00000 + C 4.18143 2.54941 10.11003 -0.06453 0.02417 0.00005 1013.86086 326.49771 788.82953 -0.00744 0.00000 0.00000 0.00000 + C 2.03016 3.72476 10.25888 -0.06866 0.02185 0.02215 -826.20350 -299.83232 -665.41750 0.04101 0.00000 0.00000 0.00000 + C 3.35674 3.77278 10.26035 0.14211 0.01341 -0.02484 -1181.34075 1806.27623 539.41938 -0.02556 0.00000 0.00000 0.00000 + C 2.96870 -0.06749 -0.33918 -0.03518 -0.04062 0.02069 -326.19409 -1088.79913 141.47065 -0.00620 0.00000 0.00000 0.00000 + C 5.80821 -0.11034 -0.18419 -0.03611 -0.02332 -0.06455 -786.92128 -351.48514 -238.54604 -0.04451 0.00000 0.00000 0.00000 + C 3.68554 1.06527 -0.48187 -0.04386 0.09867 0.02398 -1258.28399 -481.31401 -2077.26328 0.00717 0.00000 0.00000 0.00000 + C 5.06318 1.13939 -0.57734 0.04197 -0.07759 0.05867 -4.53680 304.73685 -306.08443 0.01025 0.00000 0.00000 0.00000 + C 5.52337 0.09330 10.15088 0.08375 -0.00422 0.03092 416.61895 238.76216 914.31097 -0.02222 0.00000 0.00000 0.00000 + C -0.07851 0.06309 10.54097 -0.03924 0.02232 -0.03641 2213.05990 200.18982 -326.01988 -0.03941 0.00000 0.00000 0.00000 + C 6.33456 1.34879 10.14023 -0.04718 -0.05288 -0.01046 1475.38270 -1307.61150 -752.80940 0.01152 0.00000 0.00000 0.00000 + C 7.71985 1.35893 10.28851 0.01323 -0.05834 0.02763 -26.34775 527.96608 596.57959 -0.00700 0.00000 0.00000 0.00000 + C 2.91773 2.40643 -0.19406 0.06728 -0.04129 -0.02920 1054.13804 -504.98200 -750.46460 -0.01179 0.00000 0.00000 0.00000 + C 5.78000 2.27740 -0.35951 0.02433 0.08168 -0.01344 -1275.98983 -1082.94455 -1894.44991 0.00289 0.00000 0.00000 0.00000 + C 3.67638 3.59016 -0.17187 -0.04561 0.00876 -0.02657 -1673.39838 994.22620 764.50473 0.02037 0.00000 0.00000 0.00000 + C 5.03820 3.52345 -0.26579 0.07620 0.03398 0.00909 358.33225 -1146.80764 -1095.50774 0.00142 0.00000 0.00000 0.00000 + C 5.56976 2.51599 9.97654 0.02751 0.03331 0.05797 1450.03867 -453.72111 -725.15524 0.01332 0.00000 0.00000 0.00000 + C -0.11655 2.57579 10.38777 0.01437 -0.04130 -0.01728 1033.09621 832.18844 2094.54586 0.04098 0.00000 0.00000 0.00000 + C 6.25682 3.71656 10.38220 -0.01680 0.04236 -0.05779 -620.80051 -438.90811 -142.25640 -0.02654 0.00000 0.00000 0.00000 + C 7.67911 3.72624 10.44492 -0.00541 0.07158 0.01154 513.39801 209.90332 771.85553 0.01275 0.00000 0.00000 0.00000 +32 +time= 304.000 (fs) Energy= -186.42156 (Hartree) Temperature= 1312.945 (Given Temp.= 795.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.21148 -0.15371 -0.24887 -0.01939 0.09396 0.02058 -994.86210 252.37273 170.44550 0.00352 0.00000 0.00000 0.00000 + C 1.47766 -0.00115 -0.23257 0.05238 -0.02765 0.01278 -1047.52247 -916.95726 -290.21363 -0.00371 0.00000 0.00000 0.00000 + C -0.60335 1.18970 -0.17540 0.00371 -0.05739 -0.02029 -1081.37513 249.86747 439.22640 0.00269 0.00000 0.00000 0.00000 + C 0.80209 1.19643 -0.15139 0.01580 0.04285 -0.00661 -1329.07336 1356.74119 1119.55521 0.00649 0.00000 0.00000 0.00000 + C 1.33990 0.05459 10.44006 -0.00421 -0.00137 -0.02362 1419.68926 -460.67442 1171.96875 0.00690 0.00000 0.00000 0.00000 + C 4.17226 0.18353 10.19265 -0.05790 -0.08730 0.00422 1026.32427 161.54878 -1129.62979 0.01361 0.00000 0.00000 0.00000 + C 2.04855 1.25977 10.19401 -0.04857 0.04679 0.02455 269.65343 -350.67117 1128.70076 -0.02260 0.00000 0.00000 0.00000 + C 3.44070 1.34549 10.18628 0.01649 0.01854 -0.01691 683.32482 -94.11212 -998.84223 0.03669 0.00000 0.00000 0.00000 + C 7.25855 2.38094 -0.35275 -0.06326 -0.01343 0.02925 -176.52068 1031.36990 176.37573 -0.01243 0.00000 0.00000 0.00000 + C 1.56007 2.48084 -0.13868 -0.05058 -0.04551 -0.00108 -955.27453 336.73388 1630.30044 -0.00514 0.00000 0.00000 0.00000 + C -0.60132 3.61234 -0.16981 0.01179 -0.02355 -0.00968 -193.79907 -2299.48247 59.39363 0.02513 0.00000 0.00000 0.00000 + C 0.80146 3.68901 -0.11467 0.02096 -0.01792 -0.00730 -128.93610 2458.16123 149.64790 0.00038 0.00000 0.00000 0.00000 + C 1.27877 2.53261 10.22718 0.04095 -0.03329 0.01407 658.07219 -527.69012 -1276.78500 -0.01943 0.00000 0.00000 0.00000 + C 4.18858 2.55354 10.11764 -0.06477 0.02450 -0.00348 715.43545 412.91665 760.72105 -0.01192 0.00000 0.00000 0.00000 + C 2.01941 3.72276 10.25336 -0.04824 0.02251 0.02206 -1075.33227 -200.33867 -551.58757 0.04235 0.00000 0.00000 0.00000 + C 3.35112 3.79073 10.26454 0.14662 -0.00073 -0.02735 -561.90735 1795.85489 419.20054 -0.02956 0.00000 0.00000 0.00000 + C 2.96413 -0.07963 -0.33698 -0.04242 -0.02367 0.01814 -457.30458 -1214.62955 220.39108 -0.00243 0.00000 0.00000 0.00000 + C 5.79916 -0.11468 -0.18912 -0.02883 -0.02351 -0.06331 -905.30575 -433.54475 -492.05313 -0.03974 0.00000 0.00000 0.00000 + C 3.67163 1.06463 -0.50092 -0.02907 0.09506 0.02739 -1391.17684 -63.41643 -1905.32204 -0.00069 0.00000 0.00000 0.00000 + C 5.06484 1.13918 -0.57790 0.02097 -0.09021 0.05386 166.05442 -21.26323 -56.85596 0.01284 0.00000 0.00000 0.00000 + C 5.53079 0.09543 10.16095 0.08260 -0.01089 0.02532 741.71714 213.05500 1007.02179 -0.01942 0.00000 0.00000 0.00000 + C -0.05877 0.06593 10.53635 -0.05387 0.02153 -0.03210 1974.27640 283.61450 -462.15329 -0.03757 0.00000 0.00000 0.00000 + C 6.34687 1.33404 10.13255 -0.05317 -0.04026 -0.00765 1230.85374 -1475.36424 -768.26617 0.01215 0.00000 0.00000 0.00000 + C 7.72014 1.36165 10.29538 0.02891 -0.05795 0.02808 28.31944 272.11880 687.33408 -0.00713 0.00000 0.00000 0.00000 + C 2.93062 2.39988 -0.20248 0.03483 -0.03807 -0.02598 1289.45475 -654.48666 -842.09430 -0.01103 0.00000 0.00000 0.00000 + C 5.76868 2.27028 -0.37832 0.03748 0.09459 -0.00789 -1131.40399 -712.42762 -1881.00332 0.00613 0.00000 0.00000 0.00000 + C 3.65839 3.60010 -0.16557 -0.01312 -0.00872 -0.03037 -1798.51232 994.09888 629.18389 0.02131 0.00000 0.00000 0.00000 + C 5.04475 3.51377 -0.27599 0.04869 0.04319 0.01020 654.84178 -967.66000 -1019.28081 -0.00331 0.00000 0.00000 0.00000 + C 5.58486 2.51296 9.97190 0.01543 0.02993 0.05836 1509.65419 -302.19696 -463.75244 0.01092 0.00000 0.00000 0.00000 + C -0.10600 2.58214 10.40726 0.00457 -0.04702 -0.02227 1054.34692 634.62604 1949.18894 0.04013 0.00000 0.00000 0.00000 + C 6.25015 3.71404 10.37848 -0.00074 0.04449 -0.05343 -666.72194 -251.14281 -371.80570 -0.02398 0.00000 0.00000 0.00000 + C 7.68384 3.73117 10.45283 -0.00402 0.07060 0.01006 473.01030 492.97853 790.98967 0.00885 0.00000 0.00000 0.00000 +32 +time= 305.000 (fs) Energy= -186.42591 (Hartree) Temperature= 1243.847 (Given Temp.= 794.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.20115 -0.14749 -0.24640 -0.00784 0.07136 0.02034 -1033.13557 622.77617 246.96283 -0.00354 0.00000 0.00000 0.00000 + C 1.46973 -0.01107 -0.23483 0.05454 0.00628 0.01353 -792.90198 -991.85274 -226.64848 -0.00351 0.00000 0.00000 0.00000 + C -0.61358 1.18977 -0.17200 0.00324 -0.05400 -0.01961 -1022.56870 7.28105 339.29482 0.00395 0.00000 0.00000 0.00000 + C 0.78997 1.21118 -0.14092 0.02373 0.02530 -0.00822 -1211.23506 1475.36327 1047.50235 0.00322 0.00000 0.00000 0.00000 + C 1.35335 0.05011 10.45035 -0.01367 0.00346 -0.02484 1345.15084 -447.58521 1028.89296 0.01072 0.00000 0.00000 0.00000 + C 4.17976 0.18154 10.18198 -0.06013 -0.08083 0.00689 750.21583 -198.64734 -1066.74655 0.01539 0.00000 0.00000 0.00000 + C 2.04917 1.25830 10.20583 -0.03536 0.04615 0.01923 61.97237 -146.92925 1182.49169 -0.02263 0.00000 0.00000 0.00000 + C 3.44793 1.34534 10.17601 0.01252 0.02186 -0.01346 722.46234 -15.22421 -1026.85892 0.03573 0.00000 0.00000 0.00000 + C 7.25430 2.39029 -0.34987 -0.06757 -0.03485 0.02525 -425.62252 935.20574 287.77579 -0.00630 0.00000 0.00000 0.00000 + C 1.54885 2.48223 -0.12308 -0.03164 -0.04065 -0.00538 -1121.49697 138.75044 1559.95952 -0.01196 0.00000 0.00000 0.00000 + C -0.60271 3.58933 -0.16963 0.00485 0.02387 -0.00835 -138.20608 -2301.76120 17.83735 0.02161 0.00000 0.00000 0.00000 + C 0.80108 3.71187 -0.11352 0.01159 -0.05391 -0.00428 -38.80973 2286.00488 114.06802 0.00983 0.00000 0.00000 0.00000 + C 1.28674 2.52620 10.21550 0.03254 -0.03060 0.02056 797.30023 -641.17820 -1168.04139 -0.01774 0.00000 0.00000 0.00000 + C 4.19282 2.55849 10.12480 -0.05983 0.02348 -0.00712 424.09939 495.41410 715.88448 -0.01513 0.00000 0.00000 0.00000 + C 2.00714 3.72175 10.24896 -0.02086 0.02257 0.02139 -1227.21347 -101.07027 -439.84444 0.04116 0.00000 0.00000 0.00000 + C 3.35167 3.80794 10.26746 0.13929 -0.01385 -0.02933 54.78841 1720.16488 291.46733 -0.03283 0.00000 0.00000 0.00000 + C 2.95802 -0.09225 -0.33413 -0.04765 -0.00295 0.01460 -610.63469 -1261.34588 284.99210 0.00085 0.00000 0.00000 0.00000 + C 5.78930 -0.11979 -0.19640 -0.02050 -0.02183 -0.06071 -985.44297 -511.23392 -728.52132 -0.03288 0.00000 0.00000 0.00000 + C 3.65710 1.06788 -0.51810 -0.01455 0.08569 0.03110 -1452.60896 324.21372 -1717.14224 -0.00868 0.00000 0.00000 0.00000 + C 5.06728 1.13532 -0.57627 0.00134 -0.09536 0.04885 244.27661 -385.85317 163.65261 0.01359 0.00000 0.00000 0.00000 + C 5.54125 0.09704 10.17164 0.07421 -0.01707 0.01929 1046.27119 160.31396 1068.87019 -0.01602 0.00000 0.00000 0.00000 + C -0.04201 0.06952 10.53061 -0.06545 0.02013 -0.02747 1676.10336 359.31961 -573.40832 -0.03417 0.00000 0.00000 0.00000 + C 6.35653 1.31825 10.12487 -0.05511 -0.02603 -0.00415 965.60788 -1578.73085 -768.09965 0.01220 0.00000 0.00000 0.00000 + C 7.72158 1.36191 10.30312 0.04072 -0.05561 0.02767 144.27748 26.34319 773.28058 -0.00646 0.00000 0.00000 0.00000 + C 2.94440 2.39206 -0.21162 0.00360 -0.03302 -0.02170 1378.30808 -782.21071 -913.19384 -0.00967 0.00000 0.00000 0.00000 + C 5.75935 2.26727 -0.39668 0.04728 0.10002 -0.00289 -933.76202 -300.42735 -1836.72362 0.00838 0.00000 0.00000 0.00000 + C 3.64060 3.60929 -0.16077 0.01733 -0.02702 -0.03349 -1778.81330 918.52192 480.74371 0.02192 0.00000 0.00000 0.00000 + C 5.05301 3.50624 -0.28535 0.02212 0.05119 0.01086 825.57332 -753.52480 -936.63709 -0.00681 0.00000 0.00000 0.00000 + C 5.59997 2.51128 9.96981 0.00189 0.02503 0.05769 1511.03113 -168.74467 -208.52616 0.00772 0.00000 0.00000 0.00000 + C -0.09570 2.58632 10.42506 -0.00537 -0.04882 -0.02661 1030.16204 418.42998 1780.09477 0.03730 0.00000 0.00000 0.00000 + C 6.24372 3.71344 10.37275 0.01558 0.04566 -0.04777 -642.73408 -60.76025 -573.14955 -0.01977 0.00000 0.00000 0.00000 + C 7.68821 3.73876 10.46082 -0.00090 0.06453 0.00782 437.58560 758.97711 799.77046 0.00452 0.00000 0.00000 0.00000 +32 +time= 306.000 (fs) Energy= -186.42722 (Hartree) Temperature= 1153.305 (Given Temp.= 793.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.19096 -0.13865 -0.24322 0.00227 0.04941 0.01926 -1018.91895 883.54532 318.24960 -0.00981 0.00000 0.00000 0.00000 + C 1.46436 -0.02029 -0.23645 0.05702 0.03842 0.01386 -537.15313 -922.41180 -161.82633 -0.00271 0.00000 0.00000 0.00000 + C -0.62322 1.18765 -0.16955 0.00229 -0.04799 -0.01865 -964.01423 -211.38400 244.97284 0.00405 0.00000 0.00000 0.00000 + C 0.77936 1.22630 -0.13124 0.02887 0.00768 -0.00985 -1061.47521 1512.05821 967.75244 0.00046 0.00000 0.00000 0.00000 + C 1.36565 0.04598 10.45917 -0.02352 0.00878 -0.02535 1230.09815 -413.74357 882.77413 0.01408 0.00000 0.00000 0.00000 + C 4.18450 0.17637 10.17207 -0.05640 -0.07113 0.00908 473.80555 -516.59625 -991.42444 0.01588 0.00000 0.00000 0.00000 + C 2.04834 1.25876 10.21791 -0.02018 0.04327 0.01382 -83.71655 46.16681 1207.69936 -0.02181 0.00000 0.00000 0.00000 + C 3.45534 1.34608 10.16565 0.00684 0.02238 -0.00960 740.95927 73.79635 -1035.61060 0.03353 0.00000 0.00000 0.00000 + C 7.24750 2.39782 -0.34610 -0.06948 -0.05452 0.02109 -679.85907 752.74797 377.11114 -0.00021 0.00000 0.00000 0.00000 + C 1.53686 2.48191 -0.10839 -0.01402 -0.03511 -0.00977 -1199.57215 -31.76274 1468.90321 -0.01810 0.00000 0.00000 0.00000 + C -0.60383 3.56830 -0.16980 0.00085 0.06643 -0.00652 -112.45985 -2103.00104 -16.66087 0.01789 0.00000 0.00000 0.00000 + C 0.80117 3.73153 -0.11261 -0.00036 -0.08819 -0.00097 9.76419 1966.43684 91.73602 0.01833 0.00000 0.00000 0.00000 + C 1.29568 2.51883 10.20517 0.02225 -0.02559 0.02685 893.42999 -736.41938 -1032.98215 -0.01473 0.00000 0.00000 0.00000 + C 4.19446 2.56417 10.13135 -0.05109 0.02151 -0.01065 163.37803 568.29503 655.33815 -0.01716 0.00000 0.00000 0.00000 + C 1.99457 3.72170 10.24563 0.00932 0.02189 0.02028 -1257.00670 -5.33757 -333.77836 0.03820 0.00000 0.00000 0.00000 + C 3.35782 3.82381 10.26906 0.12353 -0.02625 -0.03074 615.46078 1587.70668 159.99671 -0.03505 0.00000 0.00000 0.00000 + C 2.95026 -0.10442 -0.33081 -0.05053 0.01921 0.01036 -776.13616 -1217.24160 331.38321 0.00322 0.00000 0.00000 0.00000 + C 5.77906 -0.12556 -0.20582 -0.01164 -0.01842 -0.05689 -1024.52375 -576.79301 -941.54086 -0.02454 0.00000 0.00000 0.00000 + C 3.64264 1.07444 -0.53325 -0.00092 0.07115 0.03481 -1446.86175 656.19775 -1515.05869 -0.01576 0.00000 0.00000 0.00000 + C 5.06967 1.12778 -0.57273 -0.01450 -0.09123 0.04386 238.85338 -754.24765 353.91510 0.01241 0.00000 0.00000 0.00000 + C 5.55425 0.09788 10.18263 0.05924 -0.02258 0.01284 1299.79494 84.17802 1099.37374 -0.01209 0.00000 0.00000 0.00000 + C -0.02864 0.07377 10.52402 -0.07326 0.01818 -0.02264 1337.04901 424.69655 -658.94055 -0.02946 0.00000 0.00000 0.00000 + C 6.36352 1.30212 10.11736 -0.05250 -0.01049 -0.00001 699.89547 -1613.82937 -750.70125 0.01162 0.00000 0.00000 0.00000 + C 7.72460 1.35992 10.31162 0.04750 -0.05183 0.02619 302.49517 -199.67029 850.81149 -0.00526 0.00000 0.00000 0.00000 + C 2.95772 2.38325 -0.22122 -0.02389 -0.02565 -0.01667 1331.62952 -880.96144 -960.31459 -0.00766 0.00000 0.00000 0.00000 + C 5.75234 2.26845 -0.41435 0.05246 0.09616 0.00124 -701.10451 117.25319 -1766.73352 0.00918 0.00000 0.00000 0.00000 + C 3.62431 3.61697 -0.15753 0.04307 -0.04461 -0.03588 -1629.70817 768.43308 324.01833 0.02172 0.00000 0.00000 0.00000 + C 5.06179 3.50111 -0.29386 -0.00169 0.05729 0.01097 878.32946 -513.12179 -851.04947 -0.00847 0.00000 0.00000 0.00000 + C 5.61448 2.51068 9.97015 -0.01202 0.01914 0.05611 1451.52920 -60.07244 34.01324 0.00395 0.00000 0.00000 0.00000 + C -0.08607 2.58835 10.44099 -0.01449 -0.04718 -0.03020 962.70009 202.45475 1593.45081 0.03283 0.00000 0.00000 0.00000 + C 6.23821 3.71470 10.36534 0.03157 0.04565 -0.04112 -551.17376 126.51765 -740.77565 -0.01444 0.00000 0.00000 0.00000 + C 7.69236 3.74863 10.46878 0.00320 0.05427 0.00493 414.51172 986.10975 795.89782 -0.00006 0.00000 0.00000 0.00000 +32 +time= 307.000 (fs) Energy= -186.42630 (Hartree) Temperature= 1046.063 (Given Temp.= 792.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.18135 -0.12824 -0.23941 0.01039 0.02926 0.01744 -961.24550 1040.91666 380.84298 -0.01479 0.00000 0.00000 0.00000 + C 1.46154 -0.02753 -0.23744 0.05812 0.06481 0.01403 -281.44226 -723.44945 -98.19875 -0.00155 0.00000 0.00000 0.00000 + C -0.63231 1.18370 -0.16797 0.00126 -0.03993 -0.01736 -908.89111 -395.02208 158.04686 0.00353 0.00000 0.00000 0.00000 + C 0.77041 1.24101 -0.12242 0.03114 -0.00918 -0.01140 -894.42267 1471.11302 881.93840 -0.00159 0.00000 0.00000 0.00000 + C 1.37642 0.04239 10.46656 -0.03291 0.01434 -0.02533 1076.68875 -358.64524 738.46964 0.01661 0.00000 0.00000 0.00000 + C 4.18674 0.16858 10.16299 -0.04770 -0.05834 0.01087 223.65117 -779.12872 -907.59766 0.01520 0.00000 0.00000 0.00000 + C 2.04672 1.26095 10.22997 -0.00445 0.03806 0.00850 -161.16985 218.62058 1206.02841 -0.02013 0.00000 0.00000 0.00000 + C 3.46267 1.34769 10.15540 0.00044 0.02050 -0.00545 733.33580 160.59391 -1025.09940 0.03020 0.00000 0.00000 0.00000 + C 7.23822 2.40279 -0.34166 -0.06820 -0.06935 0.01717 -927.90598 496.88027 444.28229 0.00524 0.00000 0.00000 0.00000 + C 1.52487 2.48019 -0.09479 0.00122 -0.02891 -0.01407 -1199.06575 -171.96566 1359.57085 -0.02310 0.00000 0.00000 0.00000 + C -0.60487 3.55095 -0.17022 -0.00150 0.09988 -0.00462 -103.63938 -1734.83254 -42.17918 0.01397 0.00000 0.00000 0.00000 + C 0.80125 3.74670 -0.11177 -0.01243 -0.11654 0.00223 7.87336 1516.91752 83.43605 0.02504 0.00000 0.00000 0.00000 + C 1.30508 2.51079 10.19642 0.01106 -0.01803 0.03278 940.77099 -804.68424 -875.46294 -0.01105 0.00000 0.00000 0.00000 + C 4.19395 2.57046 10.13717 -0.03982 0.01869 -0.01384 -50.59058 628.05930 581.17582 -0.01812 0.00000 0.00000 0.00000 + C 1.98297 3.72253 10.24326 0.03813 0.02013 0.01884 -1159.55092 83.23928 -236.07050 0.03413 0.00000 0.00000 0.00000 + C 3.36867 3.83787 10.26934 0.10276 -0.03793 -0.03156 1084.80141 1406.22115 28.30415 -0.03576 0.00000 0.00000 0.00000 + C 2.94083 -0.11524 -0.32724 -0.05048 0.03985 0.00595 -943.12113 -1081.79387 357.42885 0.00466 0.00000 0.00000 0.00000 + C 5.76883 -0.13179 -0.21708 -0.00258 -0.01361 -0.05202 -1022.74682 -623.69859 -1126.38853 -0.01533 0.00000 0.00000 0.00000 + C 3.62882 1.08356 -0.54627 0.01155 0.05251 0.03810 -1381.71412 912.14829 -1302.48261 -0.02118 0.00000 0.00000 0.00000 + C 5.07136 1.11691 -0.56759 -0.02567 -0.07766 0.03868 168.99597 -1086.61053 514.08051 0.00948 0.00000 0.00000 0.00000 + C 5.56902 0.09777 10.19362 0.03941 -0.02708 0.00613 1477.06635 -10.95346 1098.89316 -0.00769 0.00000 0.00000 0.00000 + C -0.01886 0.07855 10.51683 -0.07700 0.01563 -0.01772 977.77928 477.87824 -718.98172 -0.02373 0.00000 0.00000 0.00000 + C 6.36807 1.28632 10.11021 -0.04562 0.00578 0.00469 454.71354 -1579.38105 -715.02034 0.01042 0.00000 0.00000 0.00000 + C 7.72940 1.35592 10.32079 0.04892 -0.04672 0.02356 479.83691 -399.38838 916.04772 -0.00380 0.00000 0.00000 0.00000 + C 2.96944 2.37383 -0.23104 -0.04636 -0.01586 -0.01111 1171.88177 -942.58238 -981.90080 -0.00487 0.00000 0.00000 0.00000 + C 5.74778 2.27344 -0.43113 0.05279 0.08322 0.00465 -455.96898 499.78108 -1677.67941 0.00846 0.00000 0.00000 0.00000 + C 3.61052 3.62249 -0.15589 0.06266 -0.05934 -0.03756 -1378.32580 551.81741 163.78999 0.02018 0.00000 0.00000 0.00000 + C 5.07009 3.49853 -0.30153 -0.02204 0.06087 0.01049 829.76205 -257.47159 -766.28206 -0.00816 0.00000 0.00000 0.00000 + C 5.62782 2.51088 9.97274 -0.02500 0.01299 0.05377 1333.98320 20.02630 258.85912 -0.00025 0.00000 0.00000 0.00000 + C -0.07749 2.58837 10.45495 -0.02205 -0.04299 -0.03303 858.43678 2.39888 1395.72909 0.02713 0.00000 0.00000 0.00000 + C 6.23424 3.71775 10.35663 0.04641 0.04389 -0.03388 -397.51825 304.74608 -871.49328 -0.00851 0.00000 0.00000 0.00000 + C 7.69643 3.76021 10.47656 0.00743 0.04112 0.00156 407.74175 1158.24981 777.91329 -0.00467 0.00000 0.00000 0.00000 +32 +time= 308.000 (fs) Energy= -186.42495 (Hartree) Temperature= 935.879 (Given Temp.= 791.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.17263 -0.11717 -0.23509 0.01643 0.01118 0.01493 -871.51269 1107.06100 432.13037 -0.01822 0.00000 0.00000 0.00000 + C 1.46121 -0.03179 -0.23780 0.05561 0.08180 0.01449 -33.09882 -426.17927 -36.82879 -0.00056 0.00000 0.00000 0.00000 + C -0.64089 1.17834 -0.16717 0.00060 -0.03042 -0.01573 -858.54884 -536.35336 80.13622 0.00299 0.00000 0.00000 0.00000 + C 0.76317 1.25462 -0.11450 0.03090 -0.02492 -0.01273 -724.35811 1360.89237 792.00929 -0.00280 0.00000 0.00000 0.00000 + C 1.38532 0.03956 10.47255 -0.04102 0.01973 -0.02505 890.42925 -282.98050 599.53014 0.01804 0.00000 0.00000 0.00000 + C 4.18694 0.15883 10.15480 -0.03541 -0.04276 0.01226 20.24069 -975.55248 -818.68475 0.01363 0.00000 0.00000 0.00000 + C 2.04501 1.26456 10.24177 0.01048 0.03068 0.00349 -171.07187 361.16806 1180.22627 -0.01761 0.00000 0.00000 0.00000 + C 3.46966 1.35004 10.14544 -0.00586 0.01675 -0.00122 698.62926 235.25413 -996.12864 0.02583 0.00000 0.00000 0.00000 + C 7.22665 2.40471 -0.33674 -0.06276 -0.07682 0.01386 -1156.67792 192.56036 491.32662 0.00968 0.00000 0.00000 0.00000 + C 1.51352 2.47739 -0.08244 0.01372 -0.02222 -0.01805 -1134.46897 -279.97210 1235.13909 -0.02650 0.00000 0.00000 0.00000 + C -0.60591 3.53849 -0.17081 -0.00412 0.12151 -0.00307 -104.50711 -1245.83031 -58.76430 0.00976 0.00000 0.00000 0.00000 + C 0.80083 3.75642 -0.11089 -0.02175 -0.13479 0.00477 -42.62569 971.55887 88.19775 0.02934 0.00000 0.00000 0.00000 + C 1.31447 2.50241 10.18942 -0.00018 -0.00794 0.03812 938.56585 -837.32273 -699.80914 -0.00719 0.00000 0.00000 0.00000 + C 4.19187 2.57718 10.14213 -0.02712 0.01489 -0.01655 -208.60830 672.12389 496.40182 -0.01814 0.00000 0.00000 0.00000 + C 1.97349 3.72413 10.24178 0.06243 0.01729 0.01719 -948.11337 160.23175 -148.42788 0.02936 0.00000 0.00000 0.00000 + C 3.38312 3.84971 10.26834 0.07943 -0.04880 -0.03158 1445.10638 1183.30403 -100.38599 -0.03455 0.00000 0.00000 0.00000 + C 2.92983 -0.12391 -0.32360 -0.04686 0.05617 0.00186 -1099.67873 -867.31573 363.55652 0.00544 0.00000 0.00000 0.00000 + C 5.75901 -0.13827 -0.22988 0.00630 -0.00778 -0.04632 -982.24492 -647.54631 -1280.13004 -0.00584 0.00000 0.00000 0.00000 + C 3.61616 1.09434 -0.55711 0.02271 0.03103 0.04066 -1266.37700 1078.43668 -1084.10229 -0.02449 0.00000 0.00000 0.00000 + C 5.07193 1.10345 -0.56114 -0.03267 -0.05644 0.03303 57.11203 -1345.63477 644.36718 0.00527 0.00000 0.00000 0.00000 + C 5.58465 0.09657 10.20431 0.01700 -0.03020 -0.00060 1562.47927 -119.58072 1068.87002 -0.00290 0.00000 0.00000 0.00000 + C -0.01267 0.08372 10.50929 -0.07654 0.01233 -0.01272 618.69603 517.09096 -754.69593 -0.01724 0.00000 0.00000 0.00000 + C 6.37055 1.27155 10.10360 -0.03550 0.02208 0.00974 248.16188 -1477.48996 -660.59565 0.00862 0.00000 0.00000 0.00000 + C 7.73594 1.35024 10.33044 0.04523 -0.04030 0.01989 653.20165 -567.86163 965.39762 -0.00219 0.00000 0.00000 0.00000 + C 2.97871 2.36423 -0.24082 -0.06352 -0.00388 -0.00533 926.67193 -959.62273 -977.90169 -0.00126 0.00000 0.00000 0.00000 + C 5.74557 2.28155 -0.44688 0.04873 0.06331 0.00761 -220.44564 810.43150 -1575.50740 0.00647 0.00000 0.00000 0.00000 + C 3.59995 3.62534 -0.15585 0.07533 -0.06911 -0.03878 -1057.06856 285.11904 4.14553 0.01691 0.00000 0.00000 0.00000 + C 5.07708 3.49854 -0.30839 -0.03882 0.06137 0.00948 699.64411 0.75484 -685.89642 -0.00618 0.00000 0.00000 0.00000 + C 5.63949 2.51159 9.97737 -0.03612 0.00731 0.05091 1166.82788 71.40788 462.71468 -0.00469 0.00000 0.00000 0.00000 + C -0.07022 2.58666 10.46688 -0.02739 -0.03720 -0.03516 726.83865 -171.04030 1193.03653 0.02063 0.00000 0.00000 0.00000 + C 6.23233 3.72241 10.34698 0.05951 0.03985 -0.02644 -190.60335 466.49817 -964.77132 -0.00252 0.00000 0.00000 0.00000 + C 7.70061 3.77287 10.48402 0.01103 0.02631 -0.00220 417.40502 1266.38936 745.44456 -0.00910 0.00000 0.00000 0.00000 +32 +time= 309.000 (fs) Energy= -186.42479 (Hartree) Temperature= 837.219 (Given Temp.= 790.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.16502 -0.10622 -0.23039 0.02057 -0.00497 0.01191 -760.82669 1095.65130 470.16153 -0.02003 0.00000 0.00000 0.00000 + C 1.46314 -0.03254 -0.23757 0.04774 0.08735 0.01559 192.68874 -74.85052 23.32803 -0.00007 0.00000 0.00000 0.00000 + C -0.64902 1.17203 -0.16705 0.00058 -0.01994 -0.01380 -812.30728 -631.54800 12.55817 0.00289 0.00000 0.00000 0.00000 + C 0.75754 1.26653 -0.10750 0.02873 -0.03929 -0.01387 -562.89948 1191.07148 700.23004 -0.00308 0.00000 0.00000 0.00000 + C 1.39212 0.03767 10.47723 -0.04710 0.02429 -0.02471 679.75399 -189.05575 467.93118 0.01823 0.00000 0.00000 0.00000 + C 4.18571 0.14785 10.14753 -0.02094 -0.02485 0.01326 -123.45210 -1098.10168 -727.62543 0.01160 0.00000 0.00000 0.00000 + C 2.04381 1.26922 10.25311 0.02368 0.02155 -0.00109 -120.09609 466.35317 1133.99367 -0.01438 0.00000 0.00000 0.00000 + C 3.47605 1.35295 10.13594 -0.01148 0.01172 0.00300 639.40473 290.72930 -950.32386 0.02051 0.00000 0.00000 0.00000 + C 7.21315 2.40345 -0.33152 -0.05256 -0.07590 0.01134 -1350.52732 -126.78531 522.02028 0.01298 0.00000 0.00000 0.00000 + C 1.50331 2.47384 -0.07145 0.02340 -0.01540 -0.02158 -1021.32316 -355.21586 1099.30637 -0.02801 0.00000 0.00000 0.00000 + C -0.60707 3.53156 -0.17149 -0.00845 0.13063 -0.00213 -115.74428 -692.69620 -68.24007 0.00529 0.00000 0.00000 0.00000 + C 0.79955 3.76021 -0.10986 -0.02617 -0.14043 0.00623 -128.06860 378.91582 102.80831 0.03083 0.00000 0.00000 0.00000 + C 1.32337 2.49415 10.18432 -0.01059 0.00409 0.04263 889.99661 -826.62760 -510.60269 -0.00351 0.00000 0.00000 0.00000 + C 4.18879 2.58415 10.14617 -0.01390 0.01003 -0.01869 -307.20332 697.84104 404.29027 -0.01739 0.00000 0.00000 0.00000 + C 1.96701 3.72635 10.24106 0.08058 0.01373 0.01548 -648.19814 221.71537 -71.67815 0.02415 0.00000 0.00000 0.00000 + C 3.40004 3.85897 10.26611 0.05505 -0.05869 -0.03080 1691.44464 926.31277 -222.60948 -0.03125 0.00000 0.00000 0.00000 + C 2.91751 -0.12988 -0.32008 -0.03891 0.06629 -0.00151 -1232.36485 -596.75287 352.41856 0.00584 0.00000 0.00000 0.00000 + C 5.74994 -0.14473 -0.24390 0.01474 -0.00124 -0.03997 -906.73518 -645.88042 -1401.55300 0.00333 0.00000 0.00000 0.00000 + C 3.60505 1.10583 -0.56576 0.03234 0.00821 0.04233 -1110.25600 1148.47327 -865.09312 -0.02568 0.00000 0.00000 0.00000 + C 5.07116 1.08841 -0.55370 -0.03655 -0.03062 0.02679 -77.39996 -1504.38824 744.47840 0.00040 0.00000 0.00000 0.00000 + C 5.60016 0.09422 10.21442 -0.00562 -0.03141 -0.00705 1551.30164 -235.14825 1011.83327 0.00204 0.00000 0.00000 0.00000 + C -0.00988 0.08912 10.50161 -0.07195 0.00813 -0.00776 278.78800 540.39921 -767.54243 -0.01019 0.00000 0.00000 0.00000 + C 6.37148 1.25841 10.09773 -0.02372 0.03742 0.01495 92.48773 -1313.19303 -587.73835 0.00620 0.00000 0.00000 0.00000 + C 7.74396 1.34323 10.34040 0.03722 -0.03243 0.01531 802.15305 -701.26731 996.22155 -0.00044 0.00000 0.00000 0.00000 + C 2.98494 2.35497 -0.25031 -0.07561 0.00960 0.00041 623.48421 -926.30470 -949.57872 0.00301 0.00000 0.00000 0.00000 + C 5.74544 2.29179 -0.46153 0.04128 0.03976 0.01053 -12.85695 1024.18967 -1464.58077 0.00357 0.00000 0.00000 0.00000 + C 3.59296 3.62526 -0.15737 0.08092 -0.07252 -0.03977 -699.62512 -7.87976 -152.41202 0.01181 0.00000 0.00000 0.00000 + C 5.08216 3.50102 -0.31451 -0.05208 0.05845 0.00801 507.58705 247.96909 -612.81875 -0.00308 0.00000 0.00000 0.00000 + C 5.64911 2.51256 9.98381 -0.04461 0.00272 0.04770 961.82342 97.21869 644.12837 -0.00919 0.00000 0.00000 0.00000 + C -0.06443 2.58354 10.47679 -0.03024 -0.03052 -0.03661 579.44573 -312.22114 990.42829 0.01372 0.00000 0.00000 0.00000 + C 6.23292 3.72845 10.33676 0.07013 0.03327 -0.01921 58.92842 603.26972 -1022.19320 0.00312 0.00000 0.00000 0.00000 + C 7.70501 3.78595 10.49100 0.01339 0.01093 -0.00619 440.59655 1307.80675 698.45374 -0.01321 0.00000 0.00000 0.00000 +32 +time= 310.000 (fs) Energy= -186.42654 (Hartree) Temperature= 758.332 (Given Temp.= 789.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.15863 -0.09602 -0.22545 0.02298 -0.01935 0.00852 -638.86718 1019.34727 493.90714 -0.02038 0.00000 0.00000 0.00000 + C 1.46689 -0.02973 -0.23672 0.03415 0.08176 0.01742 375.13945 280.88300 84.83681 -0.00006 0.00000 0.00000 0.00000 + C 7.86330 1.16523 -0.16748 0.00136 -0.00903 -0.01164 -768.23185 -679.41369 -43.77811 0.00336 0.00000 0.00000 0.00000 + C 0.75336 1.27625 -0.10142 0.02526 -0.05194 -0.01480 -418.22021 971.59879 608.28252 -0.00258 0.00000 0.00000 0.00000 + C 1.39667 0.03686 10.48068 -0.05047 0.02754 -0.02447 455.11009 -81.48680 344.27058 0.01711 0.00000 0.00000 0.00000 + C 4.18369 0.13643 10.14116 -0.00565 -0.00559 0.01386 -201.42722 -1141.80513 -636.93584 0.00951 0.00000 0.00000 0.00000 + C 2.04363 1.27451 10.26382 0.03429 0.01146 -0.00515 -18.50126 529.22300 1071.25388 -0.01057 0.00000 0.00000 0.00000 + C 3.48165 1.35618 10.12704 -0.01600 0.00601 0.00705 560.33222 323.00901 -889.52014 0.01447 0.00000 0.00000 0.00000 + C 7.19822 2.39919 -0.32612 -0.03802 -0.06726 0.00956 -1492.85289 -426.03319 540.78748 0.01531 0.00000 0.00000 0.00000 + C 1.49456 2.46985 -0.06189 0.03049 -0.00890 -0.02459 -874.57134 -398.97956 955.79893 -0.02753 0.00000 0.00000 0.00000 + C -0.60851 3.53025 -0.17222 -0.01481 0.12832 -0.00169 -143.82605 -130.90265 -73.38765 0.00072 0.00000 0.00000 0.00000 + C 0.79728 3.75814 -0.10864 -0.02525 -0.13351 0.00655 -226.89021 -206.24069 122.51623 0.02951 0.00000 0.00000 0.00000 + C 1.33139 2.48647 10.18119 -0.01955 0.01722 0.04621 801.63534 -767.66716 -312.72152 -0.00023 0.00000 0.00000 0.00000 + C 4.18532 2.59118 10.14925 -0.00084 0.00403 -0.02029 -347.39897 702.38725 308.13833 -0.01603 0.00000 0.00000 0.00000 + C 1.96411 3.72900 10.24101 0.09201 0.00999 0.01388 -290.25732 265.64915 -5.74037 0.01860 0.00000 0.00000 0.00000 + C 3.41830 3.86539 10.26276 0.03074 -0.06721 -0.02916 1826.32304 642.28832 -335.33979 -0.02598 0.00000 0.00000 0.00000 + C 2.90425 -0.13287 -0.31680 -0.02654 0.06961 -0.00406 -1325.79403 -299.06862 328.15202 0.00611 0.00000 0.00000 0.00000 + C 5.74193 -0.15090 -0.25880 0.02242 0.00569 -0.03328 -800.76361 -617.67201 -1490.65632 0.01164 0.00000 0.00000 0.00000 + C 3.59582 1.11705 -0.57226 0.03997 -0.01429 0.04321 -922.92449 1122.56536 -650.21712 -0.02512 0.00000 0.00000 0.00000 + C 5.06895 1.07291 -0.54556 -0.03833 -0.00354 0.02007 -220.65942 -1550.43076 814.06916 -0.00447 0.00000 0.00000 0.00000 + C 5.61465 0.09073 10.22374 -0.02633 -0.03022 -0.01309 1448.96440 -349.57945 931.34931 0.00679 0.00000 0.00000 0.00000 + C -0.01014 0.09457 10.49402 -0.06352 0.00289 -0.00291 -25.35602 545.37483 -759.45057 -0.00275 0.00000 0.00000 0.00000 + C 6.37140 1.24747 10.09275 -0.01197 0.05071 0.02004 -7.79695 -1094.97423 -497.39417 0.00314 0.00000 0.00000 0.00000 + C 7.75307 1.33527 10.35047 0.02583 -0.02303 0.01008 910.90849 -795.87701 1006.63511 0.00153 0.00000 0.00000 0.00000 + C 2.98781 2.34657 -0.25930 -0.08302 0.02352 0.00583 286.88771 -840.05178 -899.22110 0.00758 0.00000 0.00000 0.00000 + C 5.74698 2.30311 -0.47500 0.03125 0.01610 0.01367 154.09507 1131.76172 -1347.02538 0.00025 0.00000 0.00000 0.00000 + C 3.58958 3.62226 -0.16042 0.07985 -0.06929 -0.04057 -337.69008 -299.62187 -304.88402 0.00515 0.00000 0.00000 0.00000 + C 5.08488 3.50573 -0.32001 -0.06184 0.05196 0.00614 271.71337 470.67143 -549.16846 0.00050 0.00000 0.00000 0.00000 + C 5.65644 2.51360 9.99184 -0.05000 -0.00033 0.04437 732.71502 103.20196 803.08545 -0.01355 0.00000 0.00000 0.00000 + C -0.06015 2.57935 10.48471 -0.03060 -0.02348 -0.03737 427.88186 -419.12354 791.95984 0.00679 0.00000 0.00000 0.00000 + C 6.23631 3.73551 10.32629 0.07774 0.02417 -0.01242 338.41715 706.32052 -1047.13579 0.00809 0.00000 0.00000 0.00000 + C 7.70973 3.79880 10.49738 0.01426 -0.00424 -0.01026 471.90591 1284.64653 637.53356 -0.01691 0.00000 0.00000 0.00000 +32 +time= 311.000 (fs) Energy= -186.42999 (Hartree) Temperature= 699.594 (Given Temp.= 788.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.15350 -0.08713 -0.22042 0.02389 -0.03180 0.00492 -513.65366 889.37010 502.94447 -0.01948 0.00000 0.00000 0.00000 + C 1.47182 -0.02377 -0.23522 0.01611 0.06763 0.01971 493.57681 595.99273 150.61564 -0.00021 0.00000 0.00000 0.00000 + C 7.85607 1.15842 -0.16837 0.00311 0.00169 -0.00929 -723.51158 -681.08258 -88.54497 0.00430 0.00000 0.00000 0.00000 + C 0.75041 1.28337 -0.09624 0.02100 -0.06238 -0.01552 -295.06427 712.74455 517.49805 -0.00167 0.00000 0.00000 0.00000 + C 1.39896 0.03719 10.48296 -0.05086 0.02895 -0.02447 228.55541 33.66872 228.00340 0.01476 0.00000 0.00000 0.00000 + C 4.18155 0.12537 10.13567 0.00913 0.01368 0.01410 -213.90677 -1106.01230 -548.66726 0.00748 0.00000 0.00000 0.00000 + C 2.04483 1.28000 10.27378 0.04167 0.00142 -0.00864 120.60906 548.40270 995.73454 -0.00645 0.00000 0.00000 0.00000 + C 3.48633 1.35948 10.11889 -0.01912 0.00013 0.01084 467.29716 330.74133 -815.80799 0.00811 0.00000 0.00000 0.00000 + C 7.18252 2.39243 -0.32060 -0.02046 -0.05300 0.00827 -1569.80789 -675.25067 551.60109 0.01692 0.00000 0.00000 0.00000 + C 1.48749 2.46571 -0.05381 0.03518 -0.00333 -0.02703 -707.06122 -414.44319 807.85791 -0.02530 0.00000 0.00000 0.00000 + C -0.61047 3.53418 -0.17299 -0.02233 0.11703 -0.00149 -196.14190 392.80809 -76.55392 -0.00375 0.00000 0.00000 0.00000 + C 0.79411 3.75081 -0.10721 -0.02014 -0.11629 0.00600 -317.03165 -733.59333 142.58220 0.02582 0.00000 0.00000 0.00000 + C 1.33821 2.47988 10.18008 -0.02643 0.03021 0.04878 681.94718 -659.06131 -110.67197 0.00251 0.00000 0.00000 0.00000 + C 4.18199 2.59801 10.15136 0.01145 -0.00311 -0.02136 -333.02285 682.79447 210.56233 -0.01413 0.00000 0.00000 0.00000 + C 1.96506 3.73193 10.24151 0.09692 0.00678 0.01256 95.28210 292.36849 50.38921 0.01280 0.00000 0.00000 0.00000 + C 3.43687 3.86878 10.25840 0.00748 -0.07368 -0.02687 1856.97527 338.73474 -435.79662 -0.01920 0.00000 0.00000 0.00000 + C 2.89060 -0.13290 -0.31385 -0.01022 0.06695 -0.00591 -1365.02138 -3.30259 294.95107 0.00640 0.00000 0.00000 0.00000 + C 5.73524 -0.15654 -0.27429 0.02890 0.01279 -0.02649 -669.54766 -563.18766 -1548.74484 0.01865 0.00000 0.00000 0.00000 + C 3.58868 1.12713 -0.57669 0.04514 -0.03463 0.04355 -714.73670 1007.72264 -443.03380 -0.02339 0.00000 0.00000 0.00000 + C 5.06531 1.05805 -0.53703 -0.03856 0.02203 0.01323 -363.79900 -1485.51581 853.29325 -0.00883 0.00000 0.00000 0.00000 + C 5.62734 0.08619 10.23205 -0.04346 -0.02624 -0.01857 1268.92871 -453.47891 830.99176 0.01105 0.00000 0.00000 0.00000 + C -0.01294 0.09987 10.48669 -0.05175 -0.00338 0.00168 -279.97181 529.21978 -732.48867 0.00495 0.00000 0.00000 0.00000 + C 6.37084 1.23912 10.08884 -0.00184 0.06094 0.02495 -55.61249 -834.72419 -391.34118 -0.00050 0.00000 0.00000 0.00000 + C 7.76275 1.32679 10.36042 0.01205 -0.01207 0.00452 968.47631 -847.99566 995.76694 0.00381 0.00000 0.00000 0.00000 + C 2.98719 2.33954 -0.26760 -0.08607 0.03631 0.01048 -62.21610 -702.37612 -829.92471 0.01191 0.00000 0.00000 0.00000 + C 5.74970 2.31450 -0.48723 0.01929 -0.00508 0.01695 272.17029 1138.89336 -1223.27317 -0.00303 0.00000 0.00000 0.00000 + C 3.58959 3.61663 -0.16495 0.07304 -0.06025 -0.04106 1.27771 -563.47398 -452.86515 -0.00237 0.00000 0.00000 0.00000 + C 5.08496 3.51229 -0.32497 -0.06782 0.04218 0.00387 8.71563 656.02296 -496.47547 0.00402 0.00000 0.00000 0.00000 + C 5.66138 2.51456 10.00125 -0.05214 -0.00169 0.04098 493.87149 96.62662 940.76182 -0.01756 0.00000 0.00000 0.00000 + C -0.05732 2.57442 10.49071 -0.02873 -0.01650 -0.03743 282.75897 -492.32192 600.87946 0.00021 0.00000 0.00000 0.00000 + C 6.24265 3.74319 10.31585 0.08190 0.01309 -0.00627 634.38425 767.68599 -1043.81958 0.01227 0.00000 0.00000 0.00000 + C 7.71479 3.81082 10.50301 0.01367 -0.01864 -0.01424 505.28055 1202.02295 563.57617 -0.02009 0.00000 0.00000 0.00000 +32 +time= 312.000 (fs) Energy= -186.43467 (Hartree) Temperature= 656.931 (Given Temp.= 787.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14958 -0.07996 -0.21545 0.02335 -0.04199 0.00119 -391.58625 716.57262 497.44282 -0.01760 0.00000 0.00000 0.00000 + C 1.47716 -0.01538 -0.23299 -0.00403 0.04842 0.02210 533.74173 838.69631 222.42567 -0.00014 0.00000 0.00000 0.00000 + C 7.84932 1.15202 -0.16958 0.00572 0.01158 -0.00686 -674.66916 -640.06515 -121.63403 0.00539 0.00000 0.00000 0.00000 + C 0.74845 1.28763 -0.09195 0.01642 -0.07003 -0.01600 -195.61536 425.54289 428.86475 -0.00079 0.00000 0.00000 0.00000 + C 1.39908 0.03868 10.48413 -0.04811 0.02836 -0.02474 12.08444 148.69693 117.83038 0.01136 0.00000 0.00000 0.00000 + C 4.17989 0.11542 10.13103 0.02225 0.03124 0.01407 -166.35051 -995.30088 -464.39771 0.00550 0.00000 0.00000 0.00000 + C 2.04766 1.28526 10.28289 0.04533 -0.00753 -0.01156 282.50640 526.61989 910.84810 -0.00231 0.00000 0.00000 0.00000 + C 3.49000 1.36263 10.11157 -0.02065 -0.00552 0.01424 366.78925 314.68619 -731.25062 0.00192 0.00000 0.00000 0.00000 + C 7.16679 2.38388 -0.31503 -0.00177 -0.03562 0.00725 -1573.45563 -854.96155 557.14545 0.01806 0.00000 0.00000 0.00000 + C 1.48219 2.46164 -0.04723 0.03764 0.00064 -0.02894 -529.77282 -407.04498 658.27283 -0.02176 0.00000 0.00000 0.00000 + C -0.61323 3.54263 -0.17378 -0.02944 0.09962 -0.00124 -276.31832 844.85932 -78.79083 -0.00791 0.00000 0.00000 0.00000 + C 0.79028 3.73915 -0.10562 -0.01302 -0.09243 0.00487 -382.30128 -1165.48382 159.51033 0.02055 0.00000 0.00000 0.00000 + C 1.34362 2.47484 10.18100 -0.03076 0.04175 0.05034 541.18424 -504.18793 91.40058 0.00461 0.00000 0.00000 0.00000 + C 4.17929 2.60437 10.15250 0.02242 -0.01120 -0.02189 -270.16726 636.01327 113.80745 -0.01173 0.00000 0.00000 0.00000 + C 1.96987 3.73498 10.24249 0.09594 0.00447 0.01162 481.15263 305.05284 98.38213 0.00691 0.00000 0.00000 0.00000 + C 3.45481 3.86903 10.25318 -0.01373 -0.07707 -0.02414 1793.90546 24.78246 -522.31860 -0.01153 0.00000 0.00000 0.00000 + C 2.87723 -0.13023 -0.31129 0.00875 0.05995 -0.00729 -1337.70795 266.74706 256.21908 0.00675 0.00000 0.00000 0.00000 + C 5.73004 -0.16137 -0.29007 0.03371 0.01973 -0.01988 -519.46650 -483.33964 -1577.86331 0.02399 0.00000 0.00000 0.00000 + C 3.58371 1.13531 -0.57915 0.04731 -0.05102 0.04372 -496.90427 817.56951 -245.36435 -0.02104 0.00000 0.00000 0.00000 + C 5.06030 1.04483 -0.52839 -0.03732 0.04417 0.00664 -500.94342 -1322.13189 863.67727 -0.01232 0.00000 0.00000 0.00000 + C 5.63764 0.08083 10.23919 -0.05588 -0.01950 -0.02348 1030.04072 -536.44787 714.31138 0.01460 0.00000 0.00000 0.00000 + C -0.01768 0.10476 10.47980 -0.03754 -0.01051 0.00586 -474.51674 489.07327 -689.05794 0.01265 0.00000 0.00000 0.00000 + C 6.37024 1.23365 10.08613 0.00557 0.06728 0.02953 -60.22594 -547.13636 -271.23412 -0.00461 0.00000 0.00000 0.00000 + C 7.77243 1.31825 10.37006 -0.00295 0.00019 -0.00101 968.43362 -854.04447 963.90170 0.00641 0.00000 0.00000 0.00000 + C 2.98313 2.33434 -0.27506 -0.08492 0.04634 0.01400 -406.00662 -520.71071 -746.10015 0.01541 0.00000 0.00000 0.00000 + C 5.75307 2.32511 -0.49817 0.00586 -0.02212 0.02032 336.25953 1061.29245 -1093.62371 -0.00594 0.00000 0.00000 0.00000 + C 3.59255 3.60885 -0.17091 0.06161 -0.04710 -0.04103 295.62472 -777.99663 -595.71875 -0.00982 0.00000 0.00000 0.00000 + C 5.08231 3.52022 -0.32953 -0.06973 0.02976 0.00129 -265.09003 793.14792 -456.05025 0.00718 0.00000 0.00000 0.00000 + C 5.66396 2.51541 10.01184 -0.05103 -0.00154 0.03755 258.90137 85.01168 1058.60259 -0.02105 0.00000 0.00000 0.00000 + C -0.05579 2.56908 10.49491 -0.02506 -0.00973 -0.03689 152.77311 -534.07158 419.75205 -0.00570 0.00000 0.00000 0.00000 + C 6.25198 3.75101 10.30568 0.08228 0.00099 -0.00092 932.66808 781.95908 -1016.78651 0.01562 0.00000 0.00000 0.00000 + C 7.72014 3.82148 10.50779 0.01188 -0.03181 -0.01798 535.03274 1066.59979 477.79631 -0.02265 0.00000 0.00000 0.00000 +32 +time= 313.000 (fs) Energy= -186.44034 (Hartree) Temperature= 626.620 (Given Temp.= 786.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14680 -0.07484 -0.21067 0.02160 -0.04927 -0.00256 -278.24591 512.14093 477.80356 -0.01495 0.00000 0.00000 0.00000 + C 1.48207 -0.00545 -0.22999 -0.02357 0.02735 0.02412 491.33736 992.94786 300.58128 0.00038 0.00000 0.00000 0.00000 + C 7.84313 1.14640 -0.17102 0.00898 0.01998 -0.00437 -618.55874 -561.97540 -143.45063 0.00630 0.00000 0.00000 0.00000 + C 0.74726 1.28885 -0.08852 0.01190 -0.07427 -0.01618 -119.81798 122.29135 343.24037 -0.00029 0.00000 0.00000 0.00000 + C 1.39725 0.04124 10.48426 -0.04232 0.02593 -0.02522 -182.57004 255.84145 12.17602 0.00723 0.00000 0.00000 0.00000 + C 4.17920 0.10721 10.12718 0.03243 0.04510 0.01396 -68.49196 -820.54355 -385.00365 0.00346 0.00000 0.00000 0.00000 + C 2.05217 1.28997 10.29108 0.04497 -0.01439 -0.01396 451.48359 470.48060 819.53753 0.00155 0.00000 0.00000 0.00000 + C 3.49265 1.36540 10.10519 -0.02045 -0.01065 0.01715 265.54215 277.06209 -638.10544 -0.00358 0.00000 0.00000 0.00000 + C 7.15175 2.37432 -0.30944 0.01605 -0.01746 0.00629 -1503.56032 -956.74686 559.02324 0.01888 0.00000 0.00000 0.00000 + C 1.47867 2.45779 -0.04214 0.03793 0.00255 -0.03034 -352.04178 -384.51330 509.19793 -0.01743 0.00000 0.00000 0.00000 + C -0.61705 3.55468 -0.17458 -0.03456 0.07848 -0.00071 -381.55694 1205.32399 -80.02576 -0.01152 0.00000 0.00000 0.00000 + C 0.78612 3.72434 -0.10390 -0.00607 -0.06546 0.00358 -416.11288 -1481.18225 171.24202 0.01449 0.00000 0.00000 0.00000 + C 1.34752 2.47173 10.18389 -0.03209 0.05068 0.05102 390.60472 -311.07192 289.87592 0.00598 0.00000 0.00000 0.00000 + C 4.17762 2.60996 10.15270 0.03175 -0.02000 -0.02199 -166.50238 559.70764 19.85293 -0.00884 0.00000 0.00000 0.00000 + C 1.97832 3.73806 10.24390 0.08991 0.00320 0.01106 844.54754 308.15875 140.31583 0.00118 0.00000 0.00000 0.00000 + C 3.47131 3.86616 10.24724 -0.03173 -0.07616 -0.02129 1650.66200 -287.23371 -594.21978 -0.00366 0.00000 0.00000 0.00000 + C 2.86486 -0.12528 -0.30914 0.02845 0.05033 -0.00836 -1236.93038 495.49790 214.18916 0.00709 0.00000 0.00000 0.00000 + C 5.72646 -0.16517 -0.30588 0.03627 0.02614 -0.01373 -358.07265 -380.04450 -1580.85933 0.02738 0.00000 0.00000 0.00000 + C 3.58089 1.14103 -0.57972 0.04597 -0.06192 0.04405 -281.75797 571.78757 -57.09443 -0.01850 0.00000 0.00000 0.00000 + C 5.05403 1.03404 -0.51991 -0.03437 0.06167 0.00065 -626.92510 -1079.21703 848.07478 -0.01473 0.00000 0.00000 0.00000 + C 5.64518 0.07494 10.24504 -0.06301 -0.01051 -0.02772 754.22189 -588.80898 584.54888 0.01729 0.00000 0.00000 0.00000 + C -0.02371 0.10899 10.47348 -0.02192 -0.01803 0.00951 -602.71016 422.77929 -631.76068 0.01996 0.00000 0.00000 0.00000 + C 6.36989 1.23116 10.08474 0.00971 0.06942 0.03375 -34.82281 -248.95695 -138.94463 -0.00895 0.00000 0.00000 0.00000 + C 7.78153 1.31014 10.37919 -0.01809 0.01312 -0.00620 909.08837 -811.43583 912.50917 0.00920 0.00000 0.00000 0.00000 + C 2.97584 2.33125 -0.28160 -0.07962 0.05210 0.01614 -728.62325 -308.26563 -653.17518 0.01753 0.00000 0.00000 0.00000 + C 5.75650 2.33431 -0.50775 -0.00838 -0.03448 0.02351 343.42132 920.13238 -958.22242 -0.00835 0.00000 0.00000 0.00000 + C 3.59785 3.59955 -0.17823 0.04676 -0.03173 -0.04023 529.62157 -929.84811 -732.12511 -0.01616 0.00000 0.00000 0.00000 + C 5.07698 3.52896 -0.33382 -0.06720 0.01589 -0.00157 -533.37631 874.37928 -428.61875 0.00988 0.00000 0.00000 0.00000 + C 5.66437 2.51616 10.02342 -0.04693 -0.00018 0.03402 40.38511 74.65602 1158.10962 -0.02387 0.00000 0.00000 0.00000 + C -0.05535 2.56361 10.49741 -0.02009 -0.00336 -0.03577 44.19447 -547.13230 250.31765 -0.01065 0.00000 0.00000 0.00000 + C 6.26416 3.75848 10.29597 0.07856 -0.01089 0.00361 1218.84857 747.68409 -970.78280 0.01812 0.00000 0.00000 0.00000 + C 7.72570 3.83034 10.51161 0.00930 -0.04339 -0.02131 556.71887 886.10512 381.79270 -0.02443 0.00000 0.00000 0.00000 +32 +time= 314.000 (fs) Energy= -186.44714 (Hartree) Temperature= 607.523 (Given Temp.= 785.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14502 -0.07195 -0.20622 0.01878 -0.05292 -0.00623 -177.85606 288.99190 444.66339 -0.01160 0.00000 0.00000 0.00000 + C 1.48580 0.00511 -0.22615 -0.04008 0.00659 0.02544 372.85241 1056.23167 383.55719 0.00134 0.00000 0.00000 0.00000 + C 7.83760 1.14185 -0.17256 0.01261 0.02627 -0.00192 -552.97089 -454.63487 -154.37882 0.00673 0.00000 0.00000 0.00000 + C 0.74659 1.28702 -0.08591 0.00766 -0.07476 -0.01602 -66.11818 -183.27370 261.53484 -0.00031 0.00000 0.00000 0.00000 + C 1.39380 0.04472 10.48335 -0.03385 0.02199 -0.02579 -344.75279 348.38616 -90.31543 0.00273 0.00000 0.00000 0.00000 + C 4.17986 0.10121 10.12407 0.03884 0.05369 0.01392 65.65416 -599.52452 -310.48662 0.00127 0.00000 0.00000 0.00000 + C 2.05829 1.29387 10.29832 0.04054 -0.01859 -0.01591 611.53324 390.08757 724.15324 0.00490 0.00000 0.00000 0.00000 + C 3.49435 1.36761 10.09981 -0.01851 -0.01507 0.01952 170.36312 220.95007 -538.70510 -0.00799 0.00000 0.00000 0.00000 + C 7.13808 2.36450 -0.30386 0.03133 -0.00019 0.00523 -1367.39296 -981.78619 557.76320 0.01941 0.00000 0.00000 0.00000 + C 1.47685 2.45423 -0.03851 0.03612 0.00225 -0.03127 -182.23698 -355.93191 362.43287 -0.01279 0.00000 0.00000 0.00000 + C -0.62208 3.56933 -0.17537 -0.03657 0.05537 0.00021 -502.96102 1464.91642 -79.22564 -0.01437 0.00000 0.00000 0.00000 + C 0.78191 3.70759 -0.10213 -0.00083 -0.03815 0.00235 -420.85922 -1675.06061 177.45120 0.00840 0.00000 0.00000 0.00000 + C 1.34995 2.47081 10.18871 -0.03034 0.05620 0.05087 242.50490 -91.71431 481.92570 0.00658 0.00000 0.00000 0.00000 + C 4.17732 2.61449 10.15200 0.03899 -0.02905 -0.02165 -30.47335 452.41879 -69.95469 -0.00548 0.00000 0.00000 0.00000 + C 1.98999 3.74112 10.24568 0.07964 0.00284 0.01085 1167.34308 306.48131 178.20136 -0.00404 0.00000 0.00000 0.00000 + C 3.48576 3.86035 10.24072 -0.04554 -0.07006 -0.01852 1444.19007 -580.97980 -652.06943 0.00373 0.00000 0.00000 0.00000 + C 2.85422 -0.11853 -0.30744 0.04670 0.03966 -0.00922 -1063.38710 675.17022 170.15179 0.00723 0.00000 0.00000 0.00000 + C 5.72452 -0.16773 -0.32149 0.03615 0.03156 -0.00823 -194.67284 -256.47648 -1561.35705 0.02861 0.00000 0.00000 0.00000 + C 3.58006 1.14397 -0.57849 0.04091 -0.06646 0.04464 -82.83375 294.71918 123.31650 -0.01597 0.00000 0.00000 0.00000 + C 5.04667 1.02625 -0.51180 -0.02939 0.07392 -0.00451 -735.88865 -779.03975 810.33052 -0.01595 0.00000 0.00000 0.00000 + C 5.64982 0.06891 10.24948 -0.06469 -0.00037 -0.03125 464.06483 -603.23813 444.78217 0.01901 0.00000 0.00000 0.00000 + C -0.03034 0.11228 10.46785 -0.00617 -0.02523 0.01249 -662.59793 329.95008 -563.47729 0.02644 0.00000 0.00000 0.00000 + C 6.36995 1.23159 10.08477 0.01063 0.06753 0.03749 6.00155 43.10984 3.76241 -0.01317 0.00000 0.00000 0.00000 + C 7.78945 1.30294 10.38763 -0.03229 0.02576 -0.01082 792.90064 -719.91317 844.03590 0.01193 0.00000 0.00000 0.00000 + C 2.96569 2.33042 -0.28717 -0.07032 0.05280 0.01668 -1015.42327 -83.30139 -557.11961 0.01802 0.00000 0.00000 0.00000 + C 5.75943 2.34168 -0.51593 -0.02247 -0.04232 0.02643 293.25608 737.28073 -817.95494 -0.01031 0.00000 0.00000 0.00000 + C 3.60478 3.58941 -0.18683 0.02947 -0.01571 -0.03857 693.19113 -1013.76285 -859.87874 -0.02061 0.00000 0.00000 0.00000 + C 5.06918 3.53793 -0.33796 -0.06003 0.00203 -0.00459 -779.31270 897.04883 -414.70988 0.01218 0.00000 0.00000 0.00000 + C 5.66286 2.51686 10.03582 -0.04011 0.00198 0.03035 -150.98024 70.40804 1240.33685 -0.02588 0.00000 0.00000 0.00000 + C -0.05574 2.55827 10.49835 -0.01433 0.00253 -0.03413 -39.00859 -534.67447 93.94052 -0.01443 0.00000 0.00000 0.00000 + C 6.27894 3.76517 10.28687 0.07059 -0.02128 0.00726 1478.06141 668.24066 -910.24629 0.01965 0.00000 0.00000 0.00000 + C 7.73138 3.83703 10.51438 0.00651 -0.05302 -0.02415 567.80993 668.92066 277.53988 -0.02524 0.00000 0.00000 0.00000 +32 +time= 315.000 (fs) Energy= -186.45518 (Hartree) Temperature= 599.734 (Given Temp.= 784.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14408 -0.07133 -0.20223 0.01503 -0.05232 -0.00973 -93.81790 61.96986 398.99096 -0.00757 0.00000 0.00000 0.00000 + C 1.48774 0.01545 -0.22146 -0.05153 -0.01274 0.02589 193.87099 1034.49811 468.65000 0.00256 0.00000 0.00000 0.00000 + C 7.83284 1.13858 -0.17411 0.01620 0.03007 0.00038 -476.68723 -327.64369 -155.19248 0.00651 0.00000 0.00000 0.00000 + C 0.74627 1.28225 -0.08406 0.00375 -0.07142 -0.01548 -32.15680 -476.87116 184.71646 -0.00074 0.00000 0.00000 0.00000 + C 1.38915 0.04893 10.48145 -0.02323 0.01708 -0.02633 -465.70794 421.26938 -190.48286 -0.00179 0.00000 0.00000 0.00000 + C 4.18206 0.09766 10.12167 0.04104 0.05614 0.01397 219.56244 -355.13663 -240.14653 -0.00108 0.00000 0.00000 0.00000 + C 2.06576 1.29684 10.30459 0.03235 -0.01981 -0.01740 747.30761 297.14089 626.56351 0.00757 0.00000 0.00000 0.00000 + C 3.49523 1.36911 10.09545 -0.01484 -0.01869 0.02125 87.80167 149.97270 -435.29381 -0.01107 0.00000 0.00000 0.00000 + C 7.12630 2.35512 -0.29833 0.04280 0.01525 0.00399 -1178.16310 -937.53801 553.22716 0.01945 0.00000 0.00000 0.00000 + C 1.47657 2.45093 -0.03632 0.03224 0.00003 -0.03173 -27.94952 -330.50848 219.36342 -0.00825 0.00000 0.00000 0.00000 + C -0.62835 3.58555 -0.17612 -0.03484 0.03133 0.00142 -627.65606 1621.49015 -74.86467 -0.01635 0.00000 0.00000 0.00000 + C 0.77786 3.69007 -0.10034 0.00199 -0.01236 0.00127 -404.93120 -1752.39140 178.69063 0.00279 0.00000 0.00000 0.00000 + C 1.35104 2.47221 10.19537 -0.02553 0.05804 0.04995 108.81839 139.52836 665.23206 0.00644 0.00000 0.00000 0.00000 + C 4.17860 2.61763 10.15045 0.04378 -0.03772 -0.02090 128.44246 314.36248 -154.34689 -0.00179 0.00000 0.00000 0.00000 + C 2.00435 3.74416 10.24782 0.06604 0.00308 0.01090 1435.59731 303.94408 213.76280 -0.00838 0.00000 0.00000 0.00000 + C 3.49770 3.85197 10.23374 -0.05438 -0.05865 -0.01599 1194.04980 -837.35715 -697.10986 0.01000 0.00000 0.00000 0.00000 + C 2.84596 -0.11048 -0.30619 0.06137 0.02885 -0.00979 -825.98098 804.49326 124.98111 0.00692 0.00000 0.00000 0.00000 + C 5.72412 -0.16891 -0.33672 0.03303 0.03550 -0.00340 -39.69427 -117.19208 -1523.18496 0.02761 0.00000 0.00000 0.00000 + C 3.58092 1.14410 -0.57551 0.03239 -0.06467 0.04543 86.22641 12.76775 297.89701 -0.01337 0.00000 0.00000 0.00000 + C 5.03847 1.02180 -0.50426 -0.02217 0.08087 -0.00876 -820.88833 -444.71058 754.87307 -0.01601 0.00000 0.00000 0.00000 + C 5.65164 0.06314 10.25246 -0.06111 0.00963 -0.03397 181.46538 -577.06452 298.03124 0.01974 0.00000 0.00000 0.00000 + C -0.03691 0.11441 10.46297 0.00835 -0.03115 0.01473 -657.14743 212.94033 -487.30660 0.03158 0.00000 0.00000 0.00000 + C 6.37044 1.23473 10.08632 0.00877 0.06224 0.04063 48.66392 313.97565 154.92616 -0.01683 0.00000 0.00000 0.00000 + C 7.79572 1.29711 10.39524 -0.04437 0.03684 -0.01468 626.12394 -582.83046 761.51675 0.01429 0.00000 0.00000 0.00000 + C 2.95316 2.33176 -0.29181 -0.05741 0.04863 0.01581 -1252.99005 133.85137 -464.32768 0.01688 0.00000 0.00000 0.00000 + C 5.76132 2.34701 -0.52267 -0.03519 -0.04631 0.02902 189.05576 532.57058 -673.80601 -0.01194 0.00000 0.00000 0.00000 + C 3.61258 3.57911 -0.19659 0.01059 -0.00027 -0.03608 780.50455 -1030.75207 -976.42108 -0.02275 0.00000 0.00000 0.00000 + C 5.05932 3.54657 -0.34211 -0.04828 -0.01044 -0.00776 -986.10880 864.16997 -414.35801 0.01426 0.00000 0.00000 0.00000 + C 5.65980 2.51761 10.04888 -0.03102 0.00451 0.02649 -306.10469 75.19766 1305.98831 -0.02702 0.00000 0.00000 0.00000 + C -0.05669 2.55327 10.49787 -0.00831 0.00775 -0.03203 -95.11747 -499.92858 -48.36467 -0.01692 0.00000 0.00000 0.00000 + C 6.29590 3.77068 10.27848 0.05837 -0.02908 0.01009 1695.52996 551.66233 -839.33884 0.02011 0.00000 0.00000 0.00000 + C 7.73706 3.84127 10.51606 0.00408 -0.06029 -0.02636 568.08118 424.11988 167.13431 -0.02485 0.00000 0.00000 0.00000 +32 +time= 316.000 (fs) Energy= -186.46417 (Hartree) Temperature= 602.006 (Given Temp.= 783.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14379 -0.07285 -0.19881 0.01040 -0.04711 -0.01301 -28.89570 -152.29546 341.94244 -0.00292 0.00000 0.00000 0.00000 + C 1.48751 0.02483 -0.21594 -0.05673 -0.03031 0.02536 -23.04191 937.38741 552.55202 0.00378 0.00000 0.00000 0.00000 + C 7.82894 1.13666 -0.17558 0.01939 0.03119 0.00252 -390.16739 -191.58487 -146.92653 0.00560 0.00000 0.00000 0.00000 + C 0.74612 1.27480 -0.08292 0.00013 -0.06440 -0.01458 -15.56340 -744.60160 113.88509 -0.00133 0.00000 0.00000 0.00000 + C 1.38376 0.05365 10.47856 -0.01121 0.01183 -0.02669 -539.08022 471.76589 -288.64078 -0.00597 0.00000 0.00000 0.00000 + C 4.18581 0.09654 10.11994 0.03906 0.05261 0.01406 375.82179 -112.45556 -173.15273 -0.00346 0.00000 0.00000 0.00000 + C 2.07421 1.29888 10.30987 0.02106 -0.01831 -0.01841 845.16950 203.94837 528.45569 0.00946 0.00000 0.00000 0.00000 + C 3.49547 1.36979 10.09215 -0.00963 -0.02139 0.02235 23.92124 67.80388 -330.29706 -0.01278 0.00000 0.00000 0.00000 + C 7.11677 2.34678 -0.29288 0.04980 0.02833 0.00246 -953.13664 -834.50499 544.84214 0.01878 0.00000 0.00000 0.00000 + C 1.47761 2.44777 -0.03551 0.02635 -0.00356 -0.03170 103.65873 -315.81664 81.28175 -0.00411 0.00000 0.00000 0.00000 + C -0.63576 3.60231 -0.17678 -0.02938 0.00695 0.00287 -740.83017 1676.66080 -65.90753 -0.01730 0.00000 0.00000 0.00000 + C 0.77407 3.67282 -0.09859 0.00240 0.01079 0.00035 -379.04046 -1725.07436 175.83678 -0.00209 0.00000 0.00000 0.00000 + C 1.35104 2.47589 10.20374 -0.01812 0.05621 0.04834 0.78874 368.05105 837.77183 0.00563 0.00000 0.00000 0.00000 + C 4.18160 2.61911 10.14813 0.04577 -0.04525 -0.01979 299.80083 148.00416 -232.16687 0.00200 0.00000 0.00000 0.00000 + C 2.02074 3.74719 10.25030 0.04984 0.00345 0.01106 1639.30327 302.99575 248.32576 -0.01151 0.00000 0.00000 0.00000 + C 3.50691 3.84160 10.22643 -0.05801 -0.04283 -0.01373 921.50673 -1037.56903 -731.14318 0.01471 0.00000 0.00000 0.00000 + C 2.84055 -0.10162 -0.30539 0.07073 0.01827 -0.00996 -541.41723 885.67400 79.79178 0.00601 0.00000 0.00000 0.00000 + C 5.72508 -0.16859 -0.35142 0.02704 0.03758 0.00084 95.62326 31.50737 -1469.86215 0.02448 0.00000 0.00000 0.00000 + C 3.58306 1.14161 -0.57082 0.02115 -0.05743 0.04600 213.40411 -249.29010 468.35957 -0.01053 0.00000 0.00000 0.00000 + C 5.02972 1.02082 -0.49740 -0.01275 0.08277 -0.01208 -874.30673 -98.08563 686.05919 -0.01502 0.00000 0.00000 0.00000 + C 5.65090 0.05801 10.25394 -0.05275 0.01834 -0.03581 -73.60287 -512.67725 147.42919 0.01950 0.00000 0.00000 0.00000 + C -0.04285 0.11519 10.45891 0.02043 -0.03478 0.01622 -594.39692 77.61768 -406.38005 0.03495 0.00000 0.00000 0.00000 + C 6.37126 1.24025 10.08945 0.00477 0.05444 0.04305 81.97127 551.81582 312.28321 -0.01957 0.00000 0.00000 0.00000 + C 7.79991 1.29303 10.40193 -0.05338 0.04500 -0.01771 419.09709 -408.15489 668.45808 0.01600 0.00000 0.00000 0.00000 + C 2.93886 2.33501 -0.29561 -0.04160 0.04055 0.01384 -1429.85882 324.60239 -380.01152 0.01439 0.00000 0.00000 0.00000 + C 5.76171 2.35023 -0.52793 -0.04530 -0.04719 0.03128 38.44188 321.83806 -526.86810 -0.01332 0.00000 0.00000 0.00000 + C 3.62047 3.56924 -0.20738 -0.00910 0.01374 -0.03292 788.90067 -986.39983 -1079.35758 -0.02261 0.00000 0.00000 0.00000 + C 5.04795 3.55441 -0.34638 -0.03253 -0.02033 -0.01092 -1137.84569 783.86391 -427.56284 0.01621 0.00000 0.00000 0.00000 + C 5.65562 2.51852 10.06243 -0.02014 0.00703 0.02243 -418.00920 90.11355 1355.41615 -0.02722 0.00000 0.00000 0.00000 + C -0.05794 2.54880 10.49611 -0.00239 0.01222 -0.02951 -124.52757 -446.54456 -175.85811 -0.01809 0.00000 0.00000 0.00000 + C 6.31447 3.77478 10.27086 0.04217 -0.03366 0.01216 1856.78403 409.75914 -761.64705 0.01947 0.00000 0.00000 0.00000 + C 7.74266 3.84289 10.51659 0.00248 -0.06495 -0.02791 559.52776 161.64555 53.09143 -0.02314 0.00000 0.00000 0.00000 +32 +time= 317.000 (fs) Energy= -186.47338 (Hartree) Temperature= 610.181 (Given Temp.= 782.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14394 -0.07622 -0.19607 0.00501 -0.03725 -0.01592 14.41848 -336.46380 274.75393 0.00210 0.00000 0.00000 0.00000 + C 1.48500 0.03258 -0.20962 -0.05530 -0.04615 0.02387 -251.62141 775.01820 631.69160 0.00476 0.00000 0.00000 0.00000 + C 7.82598 1.13609 -0.17689 0.02185 0.02976 0.00442 -295.13172 -57.21743 -130.55543 0.00410 0.00000 0.00000 0.00000 + C 0.74597 1.26507 -0.08242 -0.00329 -0.05417 -0.01334 -14.35707 -973.60476 49.99096 -0.00174 0.00000 0.00000 0.00000 + C 1.37814 0.05865 10.47472 0.00136 0.00669 -0.02670 -561.59153 499.64644 -384.45940 -0.00946 0.00000 0.00000 0.00000 + C 4.19099 0.09759 10.11885 0.03351 0.04414 0.01399 517.97958 105.23221 -108.96730 -0.00565 0.00000 0.00000 0.00000 + C 2.08316 1.30009 10.31419 0.00767 -0.01461 -0.01896 894.57319 121.23449 431.46955 0.01058 0.00000 0.00000 0.00000 + C 3.49531 1.36957 10.08989 -0.00320 -0.02315 0.02285 -16.05734 -21.61295 -225.89603 -0.01326 0.00000 0.00000 0.00000 + C 7.10965 2.33993 -0.28756 0.05214 0.03882 0.00059 -711.19740 -684.46151 531.62845 0.01722 0.00000 0.00000 0.00000 + C 1.47967 2.44460 -0.03601 0.01849 -0.00774 -0.03118 205.90417 -316.81554 -50.50627 -0.00062 0.00000 0.00000 0.00000 + C -0.64405 3.61865 -0.17729 -0.02079 -0.01732 0.00445 -828.30304 1633.70626 -51.57018 -0.01713 0.00000 0.00000 0.00000 + C 0.77054 3.65673 -0.09689 0.00101 0.03057 -0.00042 -353.25190 -1608.22055 169.73656 -0.00625 0.00000 0.00000 0.00000 + C 1.35032 2.48169 10.21372 -0.00880 0.05137 0.04611 -72.58398 579.95377 997.81130 0.00421 0.00000 0.00000 0.00000 + C 4.18632 2.61870 10.14511 0.04464 -0.05080 -0.01829 472.32509 -41.36914 -302.47416 0.00555 0.00000 0.00000 0.00000 + C 2.03845 3.75024 10.25312 0.03186 0.00370 0.01124 1771.49914 304.14143 282.50459 -0.01327 0.00000 0.00000 0.00000 + C 3.51339 3.82993 10.21888 -0.05649 -0.02451 -0.01175 647.68837 -1166.88141 -755.75640 0.01768 0.00000 0.00000 0.00000 + C 2.83823 -0.09240 -0.30503 0.07380 0.00807 -0.00950 -232.21912 922.10108 36.02526 0.00446 0.00000 0.00000 0.00000 + C 5.72708 -0.16677 -0.36546 0.01862 0.03771 0.00464 200.98459 182.26902 -1404.17834 0.01955 0.00000 0.00000 0.00000 + C 3.58596 1.13690 -0.56448 0.00833 -0.04601 0.04606 289.95647 -471.09136 634.59675 -0.00730 0.00000 0.00000 0.00000 + C 5.02083 1.02323 -0.49132 -0.00158 0.08025 -0.01457 -888.84438 241.06382 608.04104 -0.01312 0.00000 0.00000 0.00000 + C 5.64806 0.05384 10.25390 -0.04038 0.02496 -0.03667 -283.96784 -416.67844 -3.79490 0.01836 0.00000 0.00000 0.00000 + C -0.04772 0.11453 10.45568 0.02910 -0.03536 0.01697 -486.49429 -66.41721 -323.56462 0.03622 0.00000 0.00000 0.00000 + C 6.37224 1.24773 10.09418 -0.00059 0.04501 0.04456 97.79366 748.75863 473.19087 -0.02113 0.00000 0.00000 0.00000 + C 7.80176 1.29094 10.40761 -0.05848 0.04906 -0.01986 185.31868 -208.70618 568.38963 0.01685 0.00000 0.00000 0.00000 + C 2.92348 2.33975 -0.29869 -0.02390 0.03005 0.01122 -1537.58538 474.95224 -307.96567 0.01105 0.00000 0.00000 0.00000 + C 5.76024 2.35140 -0.53171 -0.05186 -0.04557 0.03330 -146.50390 117.24193 -377.98946 -0.01449 0.00000 0.00000 0.00000 + C 3.62766 3.56035 -0.21905 -0.02868 0.02588 -0.02930 718.64011 -888.94704 -1166.87958 -0.02063 0.00000 0.00000 0.00000 + C 5.03573 3.56110 -0.35092 -0.01384 -0.02699 -0.01395 -1221.25781 668.39637 -453.67538 0.01804 0.00000 0.00000 0.00000 + C 5.65080 2.51966 10.07632 -0.00804 0.00927 0.01824 -481.78337 114.76753 1388.66360 -0.02643 0.00000 0.00000 0.00000 + C -0.05923 2.54502 10.49323 0.00304 0.01579 -0.02667 -128.90511 -378.14232 -287.89497 -0.01799 0.00000 0.00000 0.00000 + C 6.33395 3.77734 10.26406 0.02261 -0.03486 0.01364 1948.73075 256.18115 -680.18515 0.01782 0.00000 0.00000 0.00000 + C 7.74812 3.84181 10.51596 0.00203 -0.06673 -0.02877 545.84433 -108.03492 -62.18085 -0.02009 0.00000 0.00000 0.00000 +32 +time= 318.000 (fs) Energy= -186.48189 (Hartree) Temperature= 618.120 (Given Temp.= 781.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14428 -0.08096 -0.19408 -0.00100 -0.02340 -0.01847 34.12490 -473.60922 199.04721 0.00721 0.00000 0.00000 0.00000 + C 1.48034 0.03814 -0.20260 -0.04788 -0.06027 0.02147 -465.30630 556.52553 702.58160 0.00530 0.00000 0.00000 0.00000 + C 7.82404 1.13675 -0.17796 0.02328 0.02618 0.00604 -194.59458 65.67462 -107.37106 0.00219 0.00000 0.00000 0.00000 + C 0.74570 1.25354 -0.08248 -0.00651 -0.04145 -0.01183 -27.07511 -1153.29556 -6.09598 -0.00160 0.00000 0.00000 0.00000 + C 1.37281 0.06371 10.46995 0.01360 0.00213 -0.02629 -533.16036 506.37128 -476.96576 -0.01204 0.00000 0.00000 0.00000 + C 4.19732 0.10039 10.11837 0.02523 0.03238 0.01360 632.58507 279.72188 -47.90740 -0.00739 0.00000 0.00000 0.00000 + C 2.09205 1.30066 10.31756 -0.00659 -0.00941 -0.01898 889.18213 57.14867 337.06659 0.01094 0.00000 0.00000 0.00000 + C 3.49503 1.36843 10.08865 0.00395 -0.02396 0.02276 -28.34658 -114.47853 -124.19039 -0.01275 0.00000 0.00000 0.00000 + C 7.10494 2.33494 -0.28244 0.05014 0.04658 -0.00157 -471.00430 -499.31979 512.28818 0.01463 0.00000 0.00000 0.00000 + C 1.48239 2.44125 -0.03776 0.00889 -0.01166 -0.03013 272.42308 -335.22676 -174.75566 0.00212 0.00000 0.00000 0.00000 + C 7.86717 3.63362 -0.17761 -0.00997 -0.04082 0.00595 -878.70354 1496.95710 -31.47689 -0.01575 0.00000 0.00000 0.00000 + C 0.76719 3.64255 -0.09528 -0.00134 0.04647 -0.00097 -334.75584 -1418.80668 161.08537 -0.00984 0.00000 0.00000 0.00000 + C 1.34927 2.48933 10.22516 0.00156 0.04416 0.04316 -105.23034 764.39721 1143.82820 0.00226 0.00000 0.00000 0.00000 + C 4.19266 2.61624 10.14146 0.04025 -0.05353 -0.01644 633.89438 -245.41434 -364.25835 0.00857 0.00000 0.00000 0.00000 + C 2.05674 3.75330 10.25629 0.01283 0.00363 0.01131 1828.33787 306.72804 316.45508 -0.01365 0.00000 0.00000 0.00000 + C 3.51731 3.81774 10.21115 -0.05030 -0.00609 -0.00992 392.49930 -1218.55975 -772.57128 0.01898 0.00000 0.00000 0.00000 + C 2.83899 -0.08323 -0.30507 0.07053 -0.00215 -0.00839 76.17971 917.18835 -3.96866 0.00238 0.00000 0.00000 0.00000 + C 5.72977 -0.16349 -0.37874 0.00864 0.03594 0.00804 268.21014 327.57533 -1328.14659 0.01334 0.00000 0.00000 0.00000 + C 3.58908 1.13051 -0.55653 -0.00460 -0.03180 0.04527 311.90534 -638.22856 795.21878 -0.00366 0.00000 0.00000 0.00000 + C 5.01224 1.02879 -0.48607 0.01058 0.07405 -0.01627 -858.99205 556.28975 524.18982 -0.01050 0.00000 0.00000 0.00000 + C 5.64370 0.05086 10.25238 -0.02501 0.02932 -0.03651 -435.92755 -298.56072 -152.18511 0.01645 0.00000 0.00000 0.00000 + C -0.05120 0.11246 10.45326 0.03388 -0.03265 0.01708 -348.76348 -206.91250 -241.67895 0.03524 0.00000 0.00000 0.00000 + C 6.37315 1.25674 10.10052 -0.00659 0.03479 0.04514 91.44925 900.54065 634.32493 -0.02140 0.00000 0.00000 0.00000 + C 7.80117 1.29093 10.41226 -0.05925 0.04850 -0.02114 -59.07450 -1.46541 464.73126 0.01670 0.00000 0.00000 0.00000 + C 2.90777 2.34553 -0.30119 -0.00549 0.01863 0.00833 -1571.67618 577.30876 -250.00466 0.00743 0.00000 0.00000 0.00000 + C 5.75674 2.35068 -0.53399 -0.05427 -0.04195 0.03508 -350.55414 -72.10203 -227.72629 -0.01538 0.00000 0.00000 0.00000 + C 3.63339 3.55287 -0.23143 -0.04694 0.03595 -0.02554 573.17616 -747.84733 -1238.01724 -0.01746 0.00000 0.00000 0.00000 + C 5.02346 3.56641 -0.35584 0.00604 -0.03040 -0.01672 -1227.49818 531.82809 -491.70742 0.01959 0.00000 0.00000 0.00000 + C 5.64585 2.52114 10.09038 0.00471 0.01101 0.01398 -494.67520 147.67105 1405.87947 -0.02461 0.00000 0.00000 0.00000 + C -0.06034 2.54203 10.48939 0.00781 0.01825 -0.02357 -111.31018 -298.76285 -384.22226 -0.01676 0.00000 0.00000 0.00000 + C 6.35356 3.77839 10.25809 0.00092 -0.03313 0.01457 1960.85941 104.54913 -597.22806 0.01528 0.00000 0.00000 0.00000 + C 7.75343 3.83807 10.51420 0.00282 -0.06546 -0.02894 531.82166 -373.88543 -176.21847 -0.01581 0.00000 0.00000 0.00000 +32 +time= 319.000 (fs) Energy= -186.48901 (Hartree) Temperature= 620.311 (Given Temp.= 780.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14457 -0.08645 -0.19291 -0.00729 -0.00683 -0.02056 28.72971 -549.86353 116.35002 0.01214 0.00000 0.00000 0.00000 + C 1.47393 0.04105 -0.19497 -0.03595 -0.07243 0.01836 -641.11034 290.39680 762.05432 0.00533 0.00000 0.00000 0.00000 + C 7.82311 1.13844 -0.17875 0.02347 0.02112 0.00731 -92.60292 169.22610 -78.68986 0.00011 0.00000 0.00000 0.00000 + C 0.74518 1.24078 -0.08302 -0.00941 -0.02719 -0.01016 -52.38684 -1276.04712 -53.81018 -0.00065 0.00000 0.00000 0.00000 + C 1.36824 0.06866 10.46430 0.02463 -0.00163 -0.02543 -457.11430 495.16934 -564.85165 -0.01359 0.00000 0.00000 0.00000 + C 4.20442 0.10439 10.11846 0.01521 0.01901 0.01277 710.07313 400.01392 9.07980 -0.00841 0.00000 0.00000 0.00000 + C 2.10033 1.30083 10.32003 -0.02031 -0.00345 -0.01857 827.60535 16.79879 246.90102 0.01063 0.00000 0.00000 0.00000 + C 3.49492 1.36636 10.08838 0.01114 -0.02382 0.02221 -11.22102 -207.08454 -27.08408 -0.01154 0.00000 0.00000 0.00000 + C 7.10245 2.33203 -0.27758 0.04470 0.05159 -0.00396 -249.27290 -290.89722 485.80155 0.01106 0.00000 0.00000 0.00000 + C 1.48537 2.43756 -0.04066 -0.00211 -0.01468 -0.02864 297.78444 -369.30382 -290.06072 0.00408 0.00000 0.00000 0.00000 + C 7.85832 3.64635 -0.17767 0.00183 -0.06255 0.00724 -884.64191 1272.80820 -6.12375 -0.01324 0.00000 0.00000 0.00000 + C 0.76392 3.63080 -0.09377 -0.00384 0.05805 -0.00137 -327.03947 -1174.78767 150.82435 -0.01307 0.00000 0.00000 0.00000 + C 1.34832 2.49846 10.23790 0.01198 0.03536 0.03968 -94.76488 913.41545 1273.90209 -0.00008 0.00000 0.00000 0.00000 + C 4.20039 2.61172 10.13730 0.03268 -0.05294 -0.01426 772.18000 -452.76409 -416.63400 0.01078 0.00000 0.00000 0.00000 + C 2.07482 3.75640 10.25979 -0.00633 0.00319 0.01126 1808.63434 309.44213 349.87387 -0.01274 0.00000 0.00000 0.00000 + C 3.51905 3.80579 10.20332 -0.04013 0.01028 -0.00826 173.22214 -1195.44918 -782.48854 0.01878 0.00000 0.00000 0.00000 + C 2.84258 -0.07451 -0.30545 0.06169 -0.01250 -0.00660 359.10991 872.50291 -37.83560 0.00002 0.00000 0.00000 0.00000 + C 5.73269 -0.15889 -0.39118 -0.00181 0.03261 0.01106 292.71045 460.42689 -1243.48984 0.00642 0.00000 0.00000 0.00000 + C 3.59189 1.12309 -0.54705 -0.01617 -0.01598 0.04345 281.02063 -742.08681 947.53472 0.00026 0.00000 0.00000 0.00000 + C 5.00442 1.03714 -0.48170 0.02243 0.06487 -0.01734 -782.39922 834.65316 437.67178 -0.00737 0.00000 0.00000 0.00000 + C 5.63850 0.04918 10.24944 -0.00789 0.03157 -0.03532 -520.18962 -167.96536 -294.21469 0.01389 0.00000 0.00000 0.00000 + C -0.05318 0.10915 10.45163 0.03488 -0.02703 0.01661 -197.73372 -331.11679 -162.99588 0.03209 0.00000 0.00000 0.00000 + C 6.37376 1.26680 10.10845 -0.01253 0.02441 0.04469 61.16998 1006.27586 792.39739 -0.02037 0.00000 0.00000 0.00000 + C 7.79820 1.29288 10.41587 -0.05580 0.04353 -0.02162 -296.92219 195.20768 360.80728 0.01553 0.00000 0.00000 0.00000 + C 2.89244 2.35183 -0.30325 0.01243 0.00742 0.00553 -1532.27801 630.18376 -206.44802 0.00404 0.00000 0.00000 0.00000 + C 5.75117 2.34829 -0.53476 -0.05238 -0.03654 0.03665 -556.76863 -239.30560 -76.59366 -0.01590 0.00000 0.00000 0.00000 + C 3.63699 3.54715 -0.24436 -0.06242 0.04395 -0.02187 360.43483 -572.75789 -1292.99344 -0.01384 0.00000 0.00000 0.00000 + C 5.01191 3.57029 -0.36124 0.02500 -0.03092 -0.01901 -1154.84786 387.76510 -540.20243 0.02061 0.00000 0.00000 0.00000 + C 5.64129 2.52300 10.10445 0.01734 0.01225 0.00977 -456.18813 186.51890 1407.38079 -0.02183 0.00000 0.00000 0.00000 + C -0.06109 2.53990 10.48474 0.01180 0.01947 -0.02031 -75.27527 -213.03454 -464.70292 -0.01455 0.00000 0.00000 0.00000 + C 6.37244 3.77805 10.25294 -0.02145 -0.02919 0.01508 1887.67617 -33.80430 -514.74402 0.01199 0.00000 0.00000 0.00000 + C 7.75866 3.83183 10.51134 0.00464 -0.06109 -0.02847 522.40615 -624.53653 -286.61569 -0.01057 0.00000 0.00000 0.00000 +32 +time= 320.000 (fs) Energy= -186.49470 (Hartree) Temperature= 614.715 (Given Temp.= 779.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14455 -0.09202 -0.19263 -0.01326 0.01051 -0.02215 -1.93289 -556.84701 28.58746 0.01648 0.00000 0.00000 0.00000 + C 1.46630 0.04090 -0.18690 -0.02143 -0.08207 0.01482 -762.79613 -14.35415 807.81785 0.00485 0.00000 0.00000 0.00000 + C 7.82317 1.14092 -0.17921 0.02230 0.01527 0.00820 6.07831 248.55177 -46.06467 -0.00184 0.00000 0.00000 0.00000 + C 0.74429 1.22739 -0.08395 -0.01167 -0.01253 -0.00841 -88.56653 -1338.25541 -92.99091 0.00114 0.00000 0.00000 0.00000 + C 1.36484 0.07336 10.45783 0.03369 -0.00449 -0.02407 -339.98659 469.91370 -646.70982 -0.01413 0.00000 0.00000 0.00000 + C 4.21187 0.10901 10.11907 0.00445 0.00545 0.01150 744.99868 462.06832 60.55723 -0.00857 0.00000 0.00000 0.00000 + C 2.10747 1.30085 10.32165 -0.03223 0.00273 -0.01776 714.01981 2.18710 162.27550 0.00970 0.00000 0.00000 0.00000 + C 3.49526 1.36340 10.08902 0.01759 -0.02277 0.02134 34.37306 -295.90890 64.05684 -0.00988 0.00000 0.00000 0.00000 + C 7.10187 2.33133 -0.27307 0.03688 0.05376 -0.00638 -58.53235 -70.64687 451.45310 0.00669 0.00000 0.00000 0.00000 + C 1.48815 2.43341 -0.04461 -0.01387 -0.01642 -0.02675 277.99628 -414.93706 -395.28328 0.00527 0.00000 0.00000 0.00000 + C 7.84988 3.65606 -0.17743 0.01310 -0.08103 0.00822 -843.88376 971.09263 23.49833 -0.00993 0.00000 0.00000 0.00000 + C 0.76062 3.62185 -0.09237 -0.00567 0.06500 -0.00163 -330.29643 -895.01395 139.58895 -0.01594 0.00000 0.00000 0.00000 + C 1.34789 2.50869 10.25177 0.02153 0.02564 0.03567 -42.60132 1022.42608 1386.86696 -0.00262 0.00000 0.00000 0.00000 + C 4.20914 2.60521 10.13271 0.02240 -0.04889 -0.01187 875.63634 -650.45768 -458.78079 0.01199 0.00000 0.00000 0.00000 + C 2.09197 3.75950 10.26361 -0.02475 0.00254 0.01107 1714.78265 310.73882 382.36354 -0.01071 0.00000 0.00000 0.00000 + C 3.51908 3.79470 10.19546 -0.02686 0.02304 -0.00671 3.90443 -1108.66895 -786.49129 0.01735 0.00000 0.00000 0.00000 + C 2.84854 -0.06662 -0.30608 0.04853 -0.02326 -0.00419 595.83657 788.93545 -63.18797 -0.00228 0.00000 0.00000 0.00000 + C 5.73544 -0.15314 -0.40270 -0.01164 0.02809 0.01373 274.32067 575.35902 -1151.73236 -0.00054 0.00000 0.00000 0.00000 + C 3.59393 1.11530 -0.53617 -0.02503 0.00050 0.04060 204.83305 -778.92490 1088.08951 0.00423 0.00000 0.00000 0.00000 + C 4.99780 1.04780 -0.47819 0.03253 0.05342 -0.01780 -661.93786 1066.35908 350.83509 -0.00395 0.00000 0.00000 0.00000 + C 5.63317 0.04884 10.24517 0.00957 0.03209 -0.03316 -532.59284 -33.57371 -426.37664 0.01079 0.00000 0.00000 0.00000 + C -0.05367 0.10486 10.45073 0.03265 -0.01939 0.01564 -48.77484 -428.25934 -89.48209 0.02706 0.00000 0.00000 0.00000 + C 6.37384 1.27748 10.11788 -0.01788 0.01427 0.04329 8.02412 1067.37830 943.81290 -0.01814 0.00000 0.00000 0.00000 + C 7.79308 1.29652 10.41846 -0.04853 0.03512 -0.02137 -512.10020 364.46406 259.49438 0.01343 0.00000 0.00000 0.00000 + C 2.87820 2.35819 -0.30502 0.02869 -0.00280 0.00306 -1424.11493 636.54030 -176.23169 0.00128 0.00000 0.00000 0.00000 + C 5.74369 2.34450 -0.53401 -0.04653 -0.02928 0.03782 -748.25851 -378.48246 74.95885 -0.01584 0.00000 0.00000 0.00000 + C 3.63793 3.54342 -0.25769 -0.07346 0.05000 -0.01846 93.63834 -372.84809 -1332.94730 -0.01041 0.00000 0.00000 0.00000 + C 5.00181 3.57277 -0.36721 0.04075 -0.02920 -0.02069 -1009.91540 247.72508 -596.94566 0.02077 0.00000 0.00000 0.00000 + C 5.63760 2.52530 10.11839 0.02897 0.01293 0.00574 -368.63770 229.20194 1393.98147 -0.01818 0.00000 0.00000 0.00000 + C -0.06134 2.53864 10.47945 0.01504 0.01917 -0.01699 -24.56362 -126.01355 -529.58319 -0.01156 0.00000 0.00000 0.00000 + C 6.38973 3.77654 10.24860 -0.04275 -0.02382 0.01516 1729.50224 -150.94305 -434.13900 0.00818 0.00000 0.00000 0.00000 + C 7.76387 3.82334 10.50742 0.00694 -0.05373 -0.02753 521.54734 -848.80657 -391.29130 -0.00472 0.00000 0.00000 0.00000 +32 +time= 321.000 (fs) Energy= -186.49964 (Hartree) Temperature= 604.068 (Given Temp.= 778.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14399 -0.09696 -0.19325 -0.01808 0.02630 -0.02325 -55.69346 -494.05213 -62.38028 0.01978 0.00000 0.00000 0.00000 + C 1.45808 0.03743 -0.17851 -0.00643 -0.08838 0.01106 -822.26311 -347.00334 838.80687 0.00393 0.00000 0.00000 0.00000 + C 7.82414 1.14394 -0.17932 0.01974 0.00935 0.00867 96.37386 301.58630 -11.09852 -0.00330 0.00000 0.00000 0.00000 + C 0.74297 1.21399 -0.08519 -0.01287 0.00127 -0.00674 -132.73143 -1340.76367 -123.77023 0.00353 0.00000 0.00000 0.00000 + C 1.36293 0.07771 10.45062 0.04016 -0.00641 -0.02224 -190.93337 434.72160 -721.04329 -0.01376 0.00000 0.00000 0.00000 + C 4.21923 0.11368 10.12012 -0.00606 -0.00733 0.00983 736.13189 467.52951 105.06533 -0.00786 0.00000 0.00000 0.00000 + C 2.11304 1.30099 10.32249 -0.04121 0.00861 -0.01669 557.37890 13.19827 84.31828 0.00823 0.00000 0.00000 0.00000 + C 3.49630 1.35962 10.09050 0.02252 -0.02095 0.02028 104.53951 -377.62795 148.38440 -0.00793 0.00000 0.00000 0.00000 + C 7.10280 2.33283 -0.26898 0.02797 0.05305 -0.00865 93.28900 150.18847 409.25055 0.00189 0.00000 0.00000 0.00000 + C 1.49027 2.42874 -0.04951 -0.02549 -0.01674 -0.02462 211.62367 -466.58011 -489.60256 0.00575 0.00000 0.00000 0.00000 + C 7.84228 3.66213 -0.17687 0.02230 -0.09439 0.00883 -760.20576 607.06811 56.04455 -0.00633 0.00000 0.00000 0.00000 + C 0.75721 3.61586 -0.09109 -0.00641 0.06724 -0.00172 -341.37508 -598.77397 127.94619 -0.01829 0.00000 0.00000 0.00000 + C 1.34836 2.51958 10.26658 0.02943 0.01555 0.03118 46.32642 1089.59716 1481.59671 -0.00516 0.00000 0.00000 0.00000 + C 4.21849 2.59696 10.12781 0.01037 -0.04173 -0.00934 934.93481 -825.43388 -490.36941 0.01213 0.00000 0.00000 0.00000 + C 2.10749 3.76260 10.26775 -0.04134 0.00185 0.01073 1552.35344 309.82573 413.49856 -0.00783 0.00000 0.00000 0.00000 + C 3.51803 3.78495 10.18761 -0.01172 0.03154 -0.00531 -105.30060 -975.04930 -785.31449 0.01497 0.00000 0.00000 0.00000 + C 2.85625 -0.05996 -0.30686 0.03256 -0.03430 -0.00139 771.33757 666.01419 -77.92036 -0.00410 0.00000 0.00000 0.00000 + C 5.73761 -0.14645 -0.41324 -0.01992 0.02280 0.01603 217.13755 668.64276 -1054.37817 -0.00692 0.00000 0.00000 0.00000 + C 3.59489 1.10782 -0.52403 -0.03017 0.01703 0.03688 95.79213 -748.73283 1213.62330 0.00786 0.00000 0.00000 0.00000 + C 4.99274 1.06025 -0.47553 0.03941 0.04026 -0.01777 -505.96297 1244.71845 265.88611 -0.00041 0.00000 0.00000 0.00000 + C 5.62843 0.04982 10.23972 0.02599 0.03126 -0.03020 -474.49163 97.95585 -545.59622 0.00728 0.00000 0.00000 0.00000 + C -0.05281 0.09995 10.45051 0.02804 -0.01086 0.01423 85.52317 -491.47555 -22.72583 0.02061 0.00000 0.00000 0.00000 + C 6.37320 1.28834 10.12874 -0.02215 0.00469 0.04101 -64.86898 1086.77405 1085.47495 -0.01486 0.00000 0.00000 0.00000 + C 7.78617 1.30146 10.42010 -0.03822 0.02449 -0.02053 -690.61950 493.88529 163.36034 0.01056 0.00000 0.00000 0.00000 + C 2.86564 2.36422 -0.30659 0.04221 -0.01157 0.00110 -1256.17539 602.20771 -157.44164 -0.00065 0.00000 0.00000 0.00000 + C 5.73459 2.33966 -0.53175 -0.03732 -0.02018 0.03850 -910.13104 -483.68207 225.78579 -0.01496 0.00000 0.00000 0.00000 + C 3.63585 3.54185 -0.27129 -0.07862 0.05411 -0.01544 -207.98341 -156.37421 -1359.72382 -0.00759 0.00000 0.00000 0.00000 + C 4.99373 3.57397 -0.37380 0.05132 -0.02584 -0.02157 -808.01434 120.25595 -659.38211 0.01981 0.00000 0.00000 0.00000 + C 5.63523 2.52803 10.13206 0.03864 0.01316 0.00201 -237.72697 273.44757 1366.94425 -0.01381 0.00000 0.00000 0.00000 + C -0.06096 2.53821 10.47365 0.01757 0.01728 -0.01368 37.39155 -43.63339 -579.42035 -0.00802 0.00000 0.00000 0.00000 + C 6.40467 3.77412 10.24503 -0.06124 -0.01766 0.01492 1493.45568 -242.19269 -356.90141 0.00407 0.00000 0.00000 0.00000 + C 7.76918 3.81297 10.50253 0.00901 -0.04364 -0.02624 530.88790 -1036.24185 -488.91749 0.00138 0.00000 0.00000 0.00000 +32 +time= 322.000 (fs) Energy= -186.50495 (Hartree) Temperature= 594.839 (Given Temp.= 777.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14272 -0.10066 -0.19480 -0.02084 0.03833 -0.02380 -127.22905 -370.13451 -154.68206 0.02166 0.00000 0.00000 0.00000 + C 1.44988 0.03049 -0.16996 0.00740 -0.09037 0.00735 -820.03866 -694.14348 854.85285 0.00262 0.00000 0.00000 0.00000 + C 7.82587 1.14723 -0.17908 0.01586 0.00397 0.00870 173.27155 329.17939 24.53032 -0.00398 0.00000 0.00000 0.00000 + C 0.74116 1.20109 -0.08665 -0.01264 0.01304 -0.00524 -180.47192 -1289.35992 -146.88686 0.00618 0.00000 0.00000 0.00000 + C 1.36272 0.08165 10.44276 0.04370 -0.00751 -0.01996 -21.17252 393.71458 -786.54904 -0.01262 0.00000 0.00000 0.00000 + C 4.22609 0.11790 10.12153 -0.01533 -0.01868 0.00790 686.11478 421.63593 141.41130 -0.00642 0.00000 0.00000 0.00000 + C 2.11675 1.30146 10.32263 -0.04646 0.01390 -0.01548 370.69402 47.72738 13.60318 0.00631 0.00000 0.00000 0.00000 + C 3.49823 1.35512 10.09276 0.02529 -0.01847 0.01916 192.43713 -449.70035 225.70628 -0.00588 0.00000 0.00000 0.00000 + C 7.10484 2.33643 -0.26538 0.01901 0.04949 -0.01056 203.73467 360.57070 359.98938 -0.00290 0.00000 0.00000 0.00000 + C 1.49127 2.42356 -0.05524 -0.03585 -0.01573 -0.02238 100.74802 -518.48041 -572.75065 0.00561 0.00000 0.00000 0.00000 + C 7.83585 3.66416 -0.17597 0.02822 -0.10087 0.00908 -643.38542 202.63887 90.02649 -0.00297 0.00000 0.00000 0.00000 + C 0.75365 3.61281 -0.08993 -0.00599 0.06475 -0.00171 -355.64293 -304.88544 116.54708 -0.01980 0.00000 0.00000 0.00000 + C 1.35000 2.53074 10.28215 0.03520 0.00549 0.02630 164.31301 1115.21369 1557.21733 -0.00754 0.00000 0.00000 0.00000 + C 4.22794 2.58729 10.12269 -0.00218 -0.03213 -0.00672 944.83416 -966.52267 -511.39438 0.01126 0.00000 0.00000 0.00000 + C 2.12080 3.76567 10.27218 -0.05506 0.00134 0.01020 1330.86804 306.65782 442.85569 -0.00445 0.00000 0.00000 0.00000 + C 3.51654 3.77682 10.17981 0.00373 0.03595 -0.00404 -149.28827 -813.24727 -779.80188 0.01191 0.00000 0.00000 0.00000 + C 2.86502 -0.05492 -0.30767 0.01516 -0.04509 0.00156 877.04770 503.71088 -80.85156 -0.00512 0.00000 0.00000 0.00000 + C 5.73890 -0.13907 -0.42277 -0.02600 0.01704 0.01785 128.69375 738.25215 -952.86989 -0.01224 0.00000 0.00000 0.00000 + C 3.59459 1.10128 -0.51082 -0.03113 0.03283 0.03255 -30.08931 -653.69233 1321.64574 0.01067 0.00000 0.00000 0.00000 + C 4.98946 1.07390 -0.47368 0.04194 0.02561 -0.01723 -328.39216 1365.38886 184.53468 0.00312 0.00000 0.00000 0.00000 + C 5.62490 0.05204 10.23322 0.03992 0.02936 -0.02658 -352.51472 221.62735 -649.49443 0.00353 0.00000 0.00000 0.00000 + C -0.05085 0.09476 10.45087 0.02201 -0.00260 0.01245 196.49489 -518.64737 35.89773 0.01328 0.00000 0.00000 0.00000 + C 6.37167 1.29903 10.14088 -0.02489 -0.00417 0.03797 -152.62227 1068.38932 1214.70393 -0.01070 0.00000 0.00000 0.00000 + C 7.77795 1.30723 10.42084 -0.02573 0.01302 -0.01914 -822.10353 576.39918 74.32993 0.00714 0.00000 0.00000 0.00000 + C 2.85523 2.36956 -0.30807 0.05196 -0.01878 -0.00021 -1041.33787 534.42973 -147.52713 -0.00177 0.00000 0.00000 0.00000 + C 5.72428 2.33417 -0.52801 -0.02537 -0.00915 0.03849 -1030.37866 -548.98623 374.44577 -0.01310 0.00000 0.00000 0.00000 + C 3.63065 3.54254 -0.28504 -0.07704 0.05627 -0.01287 -520.26481 68.91317 -1375.57426 -0.00551 0.00000 0.00000 0.00000 + C 4.98801 3.57408 -0.38104 0.05555 -0.02132 -0.02161 -571.62606 11.14360 -724.29359 0.01755 0.00000 0.00000 0.00000 + C 5.63450 2.53121 10.14534 0.04539 0.01301 -0.00137 -72.52947 317.52374 1328.00483 -0.00895 0.00000 0.00000 0.00000 + C -0.05989 2.53849 10.46750 0.01951 0.01374 -0.01045 107.50390 28.08723 -614.99418 -0.00410 0.00000 0.00000 0.00000 + C 6.41660 3.77106 10.24219 -0.07530 -0.01114 0.01453 1193.12853 -305.57721 -283.95555 -0.00009 0.00000 0.00000 0.00000 + C 7.77467 3.80120 10.49675 0.00999 -0.03121 -0.02480 549.20349 -1177.82639 -578.67705 0.00731 0.00000 0.00000 0.00000 +32 +time= 323.000 (fs) Energy= -186.51155 (Hartree) Temperature= 593.884 (Given Temp.= 776.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.14064 -0.10269 -0.19726 -0.02105 0.04505 -0.02384 -207.83992 -202.12022 -246.39350 0.02192 0.00000 0.00000 0.00000 + C 1.44225 0.02010 -0.16139 0.01884 -0.08720 0.00384 -763.06192 -1038.89035 856.72233 0.00105 0.00000 0.00000 0.00000 + C 7.82819 1.15058 -0.17849 0.01082 -0.00058 0.00832 232.09091 334.53231 59.12836 -0.00378 0.00000 0.00000 0.00000 + C 0.73890 1.18915 -0.08829 -0.01071 0.02171 -0.00398 -225.95269 -1194.07106 -163.37393 0.00863 0.00000 0.00000 0.00000 + C 1.36429 0.08515 10.43434 0.04408 -0.00793 -0.01729 157.24261 350.28836 -841.92169 -0.01087 0.00000 0.00000 0.00000 + C 4.23211 0.12122 10.12322 -0.02245 -0.02830 0.00584 601.29602 331.87106 168.90946 -0.00445 0.00000 0.00000 0.00000 + C 2.11844 1.30249 10.32213 -0.04756 0.01834 -0.01425 169.61060 102.70398 -49.77689 0.00408 0.00000 0.00000 0.00000 + C 3.50112 1.35002 10.09572 0.02550 -0.01549 0.01806 288.96628 -510.07455 296.23263 -0.00383 0.00000 0.00000 0.00000 + C 7.10758 2.34193 -0.26232 0.01072 0.04312 -0.01201 274.34678 550.01921 305.26000 -0.00723 0.00000 0.00000 0.00000 + C 1.49079 2.41790 -0.06169 -0.04369 -0.01371 -0.02021 -48.34815 -565.46589 -644.97625 0.00492 0.00000 0.00000 0.00000 + C 7.83077 3.66201 -0.17473 0.03019 -0.09927 0.00891 -507.53115 -214.19973 123.99746 -0.00023 0.00000 0.00000 0.00000 + C 0.74997 3.61250 -0.08887 -0.00456 0.05778 -0.00162 -368.34248 -31.56584 105.78347 -0.02017 0.00000 0.00000 0.00000 + C 1.35302 2.54175 10.29829 0.03846 -0.00419 0.02117 302.05898 1101.02693 1613.16352 -0.00958 0.00000 0.00000 0.00000 + C 4.23699 2.57664 10.11747 -0.01380 -0.02107 -0.00417 905.00767 -1065.51607 -521.97409 0.00958 0.00000 0.00000 0.00000 + C 2.13144 3.76869 10.27687 -0.06480 0.00113 0.00949 1063.32456 302.05608 469.85153 -0.00091 0.00000 0.00000 0.00000 + C 3.51525 3.77042 10.17210 0.01779 0.03689 -0.00282 -129.21845 -640.37260 -770.67225 0.00842 0.00000 0.00000 0.00000 + C 2.87412 -0.05188 -0.30839 -0.00228 -0.05456 0.00436 909.95549 303.85927 -71.85561 -0.00518 0.00000 0.00000 0.00000 + C 5.73908 -0.13123 -0.43126 -0.02954 0.01113 0.01922 18.72097 783.37123 -849.06103 -0.01624 0.00000 0.00000 0.00000 + C 3.59303 1.09629 -0.49671 -0.02817 0.04700 0.02789 -155.69665 -498.74105 1410.69739 0.01224 0.00000 0.00000 0.00000 + C 4.98799 1.08815 -0.47260 0.03950 0.00981 -0.01620 -147.09273 1424.80065 108.41863 0.00658 0.00000 0.00000 0.00000 + C 5.62312 0.05537 10.22586 0.05024 0.02658 -0.02254 -178.60804 333.77358 -736.29263 -0.00035 0.00000 0.00000 0.00000 + C -0.04805 0.08964 10.45172 0.01544 0.00460 0.01032 279.55214 -512.21247 85.34916 0.00563 0.00000 0.00000 0.00000 + C 6.36918 1.30919 10.15418 -0.02582 -0.01218 0.03432 -248.85714 1016.43979 1329.32978 -0.00590 0.00000 0.00000 0.00000 + C 7.76895 1.31333 10.42078 -0.01196 0.00182 -0.01733 -899.80868 610.46561 -5.94834 0.00339 0.00000 0.00000 0.00000 + C 2.84727 2.37397 -0.30950 0.05720 -0.02430 -0.00074 -795.89596 440.54132 -143.54762 -0.00225 0.00000 0.00000 0.00000 + C 5.71329 2.32849 -0.52282 -0.01142 0.00376 0.03771 -1099.77846 -568.20565 518.72765 -0.01021 0.00000 0.00000 0.00000 + C 3.62248 3.54550 -0.29887 -0.06884 0.05617 -0.01074 -816.52040 295.50114 -1382.81867 -0.00405 0.00000 0.00000 0.00000 + C 4.98474 3.57332 -0.38893 0.05330 -0.01595 -0.02083 -326.97654 -75.93215 -788.45169 0.01401 0.00000 0.00000 0.00000 + C 5.63565 2.53481 10.15813 0.04835 0.01258 -0.00441 114.41668 360.04736 1278.91952 -0.00384 0.00000 0.00000 0.00000 + C -0.05806 2.53932 10.46113 0.02102 0.00868 -0.00736 183.31192 83.05216 -637.30944 0.00003 0.00000 0.00000 0.00000 + C 6.42508 3.76765 10.24003 -0.08388 -0.00453 0.01416 847.79686 -340.85206 -215.55337 -0.00413 0.00000 0.00000 0.00000 + C 7.78039 3.78854 10.49014 0.00925 -0.01696 -0.02332 571.83090 -1266.13036 -660.56390 0.01273 0.00000 0.00000 0.00000 +32 +time= 324.000 (fs) Energy= -186.51972 (Hartree) Temperature= 604.845 (Given Temp.= 775.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.13777 -0.10281 -0.20062 -0.01864 0.04597 -0.02327 -287.09718 -12.47003 -335.76510 0.02054 0.00000 0.00000 0.00000 + C 1.43562 0.00649 -0.15294 0.02735 -0.07848 0.00058 -662.67619 -1361.53302 845.73253 -0.00069 0.00000 0.00000 0.00000 + C 7.83088 1.15380 -0.17757 0.00495 -0.00409 0.00754 268.91878 321.80298 91.16028 -0.00274 0.00000 0.00000 0.00000 + C 0.73628 1.17847 -0.09003 -0.00711 0.02676 -0.00292 -262.56317 -1068.59769 -174.50134 0.01049 0.00000 0.00000 0.00000 + C 1.36761 0.08822 10.42548 0.04126 -0.00778 -0.01432 331.75584 307.11819 -886.15130 -0.00866 0.00000 0.00000 0.00000 + C 4.23702 0.12328 10.12509 -0.02674 -0.03609 0.00374 491.23425 206.37650 187.44285 -0.00216 0.00000 0.00000 0.00000 + C 2.11815 1.30423 10.32107 -0.04456 0.02171 -0.01307 -29.27567 174.16438 -106.23966 0.00169 0.00000 0.00000 0.00000 + C 3.50496 1.34445 10.09933 0.02306 -0.01210 0.01705 383.74259 -557.28132 360.53866 -0.00187 0.00000 0.00000 0.00000 + C 7.11067 2.34902 -0.25985 0.00351 0.03417 -0.01286 309.43268 708.46004 246.89536 -0.01075 0.00000 0.00000 0.00000 + C 1.48854 2.41186 -0.06876 -0.04804 -0.01094 -0.01823 -224.71592 -603.68099 -707.17562 0.00376 0.00000 0.00000 0.00000 + C 7.82708 3.65590 -0.17317 0.02831 -0.08937 0.00834 -368.89124 -611.59643 156.40540 0.00174 0.00000 0.00000 0.00000 + C 0.74621 3.61454 -0.08791 -0.00260 0.04659 -0.00147 -375.49632 204.61852 95.91438 -0.01912 0.00000 0.00000 0.00000 + C 1.35751 2.55224 10.31478 0.03897 -0.01323 0.01600 449.20408 1049.79631 1649.20714 -0.01110 0.00000 0.00000 0.00000 + C 4.24520 2.56546 10.11224 -0.02328 -0.00937 -0.00163 820.69730 -1118.18108 -522.72591 0.00732 0.00000 0.00000 0.00000 + C 2.13910 3.77166 10.28181 -0.06960 0.00125 0.00844 766.49659 297.29996 493.89017 0.00240 0.00000 0.00000 0.00000 + C 3.51472 3.76571 10.16452 0.02887 0.03522 -0.00158 -52.80253 -470.30344 -758.22053 0.00473 0.00000 0.00000 0.00000 + C 2.88284 -0.05116 -0.30891 -0.01857 -0.06128 0.00674 872.37978 72.34417 -51.87409 -0.00438 0.00000 0.00000 0.00000 + C 5.73806 -0.12319 -0.43870 -0.03053 0.00520 0.02008 -102.10956 804.36672 -744.45717 -0.01886 0.00000 0.00000 0.00000 + C 3.59038 1.09337 -0.48191 -0.02238 0.05843 0.02313 -265.55611 -291.93739 1480.41202 0.01226 0.00000 0.00000 0.00000 + C 4.98817 1.10236 -0.47221 0.03224 -0.00677 -0.01468 18.22912 1420.45745 39.12184 0.00992 0.00000 0.00000 0.00000 + C 5.62343 0.05969 10.21781 0.05611 0.02302 -0.01824 31.40208 431.61642 -805.13629 -0.00423 0.00000 0.00000 0.00000 + C -0.04472 0.08486 10.45297 0.00905 0.01025 0.00788 333.69978 -477.58686 124.70155 -0.00183 0.00000 0.00000 0.00000 + C 6.36572 1.31854 10.16846 -0.02466 -0.01925 0.03026 -346.24727 935.30472 1427.74852 -0.00070 0.00000 0.00000 0.00000 + C 7.75975 1.31932 10.42002 0.00220 -0.00828 -0.01521 -920.55380 598.90057 -76.29348 -0.00048 0.00000 0.00000 0.00000 + C 2.84188 2.37725 -0.31092 0.05755 -0.02811 -0.00046 -538.36400 327.94372 -142.07915 -0.00233 0.00000 0.00000 0.00000 + C 5.70216 2.32314 -0.51626 0.00375 0.01818 0.03610 -1112.13471 -535.26121 656.10265 -0.00641 0.00000 0.00000 0.00000 + C 3.61177 3.55065 -0.31271 -0.05501 0.05348 -0.00899 -1071.37254 514.97722 -1383.55737 -0.00285 0.00000 0.00000 0.00000 + C 4.98375 3.57194 -0.39742 0.04554 -0.00979 -0.01936 -99.87395 -138.46946 -848.73175 0.00942 0.00000 0.00000 0.00000 + C 5.63872 2.53881 10.17034 0.04693 0.01177 -0.00715 307.65673 400.06048 1221.23936 0.00126 0.00000 0.00000 0.00000 + C -0.05542 2.54047 10.45466 0.02209 0.00239 -0.00449 263.13826 115.80823 -647.44902 0.00414 0.00000 0.00000 0.00000 + C 6.42988 3.76417 10.23852 -0.08632 0.00206 0.01386 480.03011 -348.71076 -151.20465 -0.00787 0.00000 0.00000 0.00000 + C 7.78631 3.77558 10.48279 0.00640 -0.00161 -0.02191 591.71220 -1295.80690 -734.95031 0.01735 0.00000 0.00000 0.00000 +32 +time= 325.000 (fs) Energy= -186.52882 (Hartree) Temperature= 625.780 (Given Temp.= 774.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.13422 -0.10106 -0.20482 -0.01419 0.04175 -0.02216 -354.58480 175.18930 -420.65745 0.01767 0.00000 0.00000 0.00000 + C 1.43031 -0.00992 -0.14470 0.03307 -0.06427 -0.00237 -531.73237 -1641.12178 823.18365 -0.00242 0.00000 0.00000 0.00000 + C 7.83369 1.15675 -0.17638 -0.00132 -0.00672 0.00642 281.13016 295.68971 119.20543 -0.00112 0.00000 0.00000 0.00000 + C 0.73344 1.16918 -0.09185 -0.00226 0.02819 -0.00203 -283.81984 -928.10626 -181.22883 0.01148 0.00000 0.00000 0.00000 + C 1.37251 0.09088 10.41629 0.03563 -0.00717 -0.01107 490.05145 266.37287 -918.34884 -0.00617 0.00000 0.00000 0.00000 + C 4.24070 0.12382 10.12707 -0.02782 -0.04186 0.00170 367.83463 53.30018 197.17557 0.00022 0.00000 0.00000 0.00000 + C 2.11605 1.30681 10.31951 -0.03786 0.02385 -0.01192 -209.95844 257.47588 -156.33529 -0.00069 0.00000 0.00000 0.00000 + C 3.50962 1.33855 10.10352 0.01826 -0.00847 0.01609 466.34775 -590.12913 419.38626 -0.00004 0.00000 0.00000 0.00000 + C 7.11382 2.35729 -0.25798 -0.00258 0.02298 -0.01314 314.58383 826.80398 187.24217 -0.01319 0.00000 0.00000 0.00000 + C 1.48441 2.40556 -0.07636 -0.04838 -0.00777 -0.01649 -413.81205 -630.44314 -760.60580 0.00216 0.00000 0.00000 0.00000 + C 7.82466 3.64632 -0.17131 0.02341 -0.07206 0.00739 -242.70770 -957.61088 185.76453 0.00300 0.00000 0.00000 0.00000 + C 0.74246 3.61843 -0.08704 -0.00059 0.03172 -0.00134 -375.04423 388.41023 87.12602 -0.01656 0.00000 0.00000 0.00000 + C 1.36346 2.56189 10.33144 0.03685 -0.02132 0.01100 594.68688 964.98686 1665.80810 -0.01194 0.00000 0.00000 0.00000 + C 4.25221 2.55422 10.10711 -0.02968 0.00216 0.00086 701.65867 -1123.41064 -513.96844 0.00476 0.00000 0.00000 0.00000 + C 2.14370 3.77460 10.28695 -0.06890 0.00168 0.00698 460.37721 293.66277 513.71560 0.00517 0.00000 0.00000 0.00000 + C 3.51538 3.76258 10.15710 0.03580 0.03169 -0.00020 66.36303 -312.96751 -742.30481 0.00104 0.00000 0.00000 0.00000 + C 2.89055 -0.05295 -0.30914 -0.03282 -0.06362 0.00852 771.01620 -179.41585 -22.87566 -0.00301 0.00000 0.00000 0.00000 + C 5.73583 -0.11517 -0.44511 -0.02925 -0.00053 0.02049 -223.48477 801.86180 -640.69197 -0.02019 0.00000 0.00000 0.00000 + C 3.58689 1.09292 -0.46660 -0.01515 0.06579 0.01847 -348.91538 -45.30211 1531.03623 0.01064 0.00000 0.00000 0.00000 + C 4.98966 1.11587 -0.47243 0.02117 -0.02336 -0.01271 149.02574 1351.01975 -21.81259 0.01309 0.00000 0.00000 0.00000 + C 5.62602 0.06482 10.20925 0.05711 0.01874 -0.01387 259.04885 512.69666 -855.71758 -0.00796 0.00000 0.00000 0.00000 + C -0.04111 0.08065 10.45450 0.00336 0.01424 0.00518 360.72016 -421.76217 153.14976 -0.00867 0.00000 0.00000 0.00000 + C 6.36135 1.32684 10.18354 -0.02124 -0.02524 0.02588 -436.52544 829.35011 1508.95311 0.00457 0.00000 0.00000 0.00000 + C 7.75090 1.32480 10.41866 0.01582 -0.01683 -0.01286 -884.48665 547.53289 -136.00926 -0.00427 0.00000 0.00000 0.00000 + C 2.83900 2.37928 -0.31232 0.05323 -0.03016 0.00055 -288.06724 203.77350 -139.77322 -0.00223 0.00000 0.00000 0.00000 + C 5.69152 2.31869 -0.50842 0.01925 0.03326 0.03371 -1064.08770 -445.41860 783.85889 -0.00198 0.00000 0.00000 0.00000 + C 3.59913 3.55783 -0.32650 -0.03725 0.04772 -0.00756 -1263.90064 717.67935 -1379.39591 -0.00152 0.00000 0.00000 0.00000 + C 4.98463 3.57020 -0.40644 0.03396 -0.00298 -0.01734 88.56954 -174.27139 -902.58245 0.00418 0.00000 0.00000 0.00000 + C 5.64362 2.54317 10.18190 0.04094 0.01048 -0.00966 489.73727 436.23383 1156.15200 0.00614 0.00000 0.00000 0.00000 + C -0.05197 2.54170 10.44819 0.02271 -0.00457 -0.00185 345.36704 122.13921 -646.63957 0.00800 0.00000 0.00000 0.00000 + C 6.43102 3.76087 10.23762 -0.08266 0.00858 0.01367 114.25460 -330.02914 -90.27277 -0.01112 0.00000 0.00000 0.00000 + C 7.79231 3.76294 10.47477 0.00156 0.01398 -0.02054 600.35424 -1264.19029 -802.53690 0.02095 0.00000 0.00000 0.00000 +32 +time= 326.000 (fs) Energy= -186.53757 (Hartree) Temperature= 649.514 (Given Temp.= 773.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.13020 -0.09765 -0.20982 -0.00863 0.03380 -0.02051 -402.51735 340.48188 -499.18502 0.01365 0.00000 0.00000 0.00000 + C 1.42649 -0.02849 -0.13680 0.03644 -0.04541 -0.00499 -382.02340 -1857.07688 790.46632 -0.00398 0.00000 0.00000 0.00000 + C 7.83637 1.15935 -0.17496 -0.00753 -0.00861 0.00503 267.82805 260.01181 142.06443 0.00069 0.00000 0.00000 0.00000 + C 0.73059 1.16131 -0.09369 0.00318 0.02649 -0.00125 -285.10161 -787.13762 -184.37881 0.01151 0.00000 0.00000 0.00000 + C 1.37872 0.09318 10.40692 0.02757 -0.00618 -0.00766 621.53147 229.67061 -937.67330 -0.00358 0.00000 0.00000 0.00000 + C 4.24314 0.12263 10.12905 -0.02572 -0.04544 -0.00023 244.06951 -118.81484 198.60819 0.00250 0.00000 0.00000 0.00000 + C 2.11247 1.31028 10.31750 -0.02815 0.02456 -0.01072 -358.43146 347.51159 -200.51019 -0.00288 0.00000 0.00000 0.00000 + C 3.51490 1.33247 10.10825 0.01163 -0.00480 0.01514 527.69354 -608.09445 473.22381 0.00157 0.00000 0.00000 0.00000 + C 7.11677 2.36626 -0.25670 -0.00774 0.01000 -0.01285 295.22878 897.28583 128.46270 -0.01446 0.00000 0.00000 0.00000 + C 1.47841 2.39912 -0.08443 -0.04470 -0.00443 -0.01496 -599.43092 -644.39764 -806.47649 0.00021 0.00000 0.00000 0.00000 + C 7.82325 3.63408 -0.16920 0.01690 -0.04910 0.00618 -140.49499 -1224.49594 210.70814 0.00376 0.00000 0.00000 0.00000 + C 0.73879 3.62349 -0.08625 0.00087 0.01387 -0.00126 -366.95054 506.83245 79.25305 -0.01256 0.00000 0.00000 0.00000 + C 1.37074 2.57040 10.34808 0.03224 -0.02826 0.00620 728.22495 851.01256 1663.93988 -0.01200 0.00000 0.00000 0.00000 + C 4.25782 2.54339 10.10215 -0.03270 0.01302 0.00335 560.94620 -1083.06569 -496.00895 0.00212 0.00000 0.00000 0.00000 + C 2.14537 3.77752 10.29223 -0.06274 0.00235 0.00508 166.55676 292.30312 527.76102 0.00717 0.00000 0.00000 0.00000 + C 3.51749 3.76083 10.14987 0.03805 0.02694 0.00142 210.43700 -174.97599 -722.27916 -0.00249 0.00000 0.00000 0.00000 + C 2.89671 -0.05729 -0.30901 -0.04425 -0.06023 0.00960 615.57984 -433.70037 12.53430 -0.00147 0.00000 0.00000 0.00000 + C 5.73246 -0.10740 -0.45050 -0.02604 -0.00591 0.02044 -336.47056 777.23675 -539.18481 -0.02039 0.00000 0.00000 0.00000 + C 3.58288 1.09516 -0.45096 -0.00792 0.06793 0.01395 -400.91155 224.18723 1563.38545 0.00757 0.00000 0.00000 0.00000 + C 4.99197 1.12805 -0.47316 0.00780 -0.03869 -0.01038 231.11196 1217.89970 -72.98442 0.01595 0.00000 0.00000 0.00000 + C 5.63087 0.07056 10.20037 0.05324 0.01381 -0.00946 484.56629 574.72513 -888.21850 -0.01140 0.00000 0.00000 0.00000 + C -0.03747 0.07713 10.45620 -0.00138 0.01667 0.00227 364.26508 -351.86249 170.00876 -0.01456 0.00000 0.00000 0.00000 + C 6.35624 1.33387 10.19927 -0.01561 -0.02988 0.02144 -510.89981 703.20790 1572.13550 0.00959 0.00000 0.00000 0.00000 + C 7.74295 1.32943 10.41681 0.02819 -0.02359 -0.01048 -795.20844 463.56818 -184.61300 -0.00780 0.00000 0.00000 0.00000 + C 2.83837 2.38003 -0.31366 0.04492 -0.03020 0.00212 -63.01233 75.14104 -133.57567 -0.00212 0.00000 0.00000 0.00000 + C 5.68197 2.31571 -0.49943 0.03392 0.04762 0.03072 -955.77443 -297.31452 899.32724 0.00261 0.00000 0.00000 0.00000 + C 3.58533 3.56675 -0.34022 -0.01744 0.03846 -0.00630 -1380.31981 892.09330 -1371.48676 0.00023 0.00000 0.00000 0.00000 + C 4.98688 3.56838 -0.41592 0.02044 0.00434 -0.01496 224.49220 -181.53318 -947.92258 -0.00121 0.00000 0.00000 0.00000 + C 5.65005 2.54784 10.19275 0.03072 0.00839 -0.01193 642.86613 466.72962 1084.37860 0.01061 0.00000 0.00000 0.00000 + C -0.04769 2.54270 10.44183 0.02272 -0.01143 0.00059 428.24856 100.08969 -636.02235 0.01137 0.00000 0.00000 0.00000 + C 6.42876 3.75801 10.23730 -0.07354 0.01507 0.01353 -225.93695 -285.77964 -31.99646 -0.01365 0.00000 0.00000 0.00000 + C 7.79821 3.75122 10.46613 -0.00471 0.02873 -0.01919 589.83784 -1171.73913 -863.74093 0.02341 0.00000 0.00000 0.00000 +32 +time= 327.000 (fs) Energy= -186.54446 (Hartree) Temperature= 666.304 (Given Temp.= 772.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.12593 -0.09296 -0.21551 -0.00293 0.02380 -0.01840 -426.89432 469.22674 -569.41574 0.00888 0.00000 0.00000 0.00000 + C 1.42425 -0.04842 -0.12931 0.03816 -0.02325 -0.00736 -223.11421 -1992.43933 748.88329 -0.00524 0.00000 0.00000 0.00000 + C 7.83867 1.16153 -0.17337 -0.01318 -0.01001 0.00345 229.89924 217.90217 158.76885 0.00230 0.00000 0.00000 0.00000 + C 0.72794 1.15473 -0.09553 0.00845 0.02253 -0.00052 -264.46774 -657.92456 -184.51136 0.01064 0.00000 0.00000 0.00000 + C 1.38590 0.09516 10.39748 0.01773 -0.00479 -0.00418 717.30792 198.32401 -943.73984 -0.00108 0.00000 0.00000 0.00000 + C 4.24446 0.11962 10.13098 -0.02076 -0.04658 -0.00209 132.61157 -300.96899 192.32922 0.00457 0.00000 0.00000 0.00000 + C 2.10783 1.31467 10.31511 -0.01634 0.02367 -0.00945 -463.61850 438.38289 -238.83036 -0.00471 0.00000 0.00000 0.00000 + C 3.52051 1.32635 10.11348 0.00396 -0.00123 0.01410 560.96293 -611.33384 522.29742 0.00284 0.00000 0.00000 0.00000 + C 7.11933 2.37540 -0.25597 -0.01218 -0.00410 -0.01208 255.73741 913.99749 72.60977 -0.01444 0.00000 0.00000 0.00000 + C 1.47075 2.39266 -0.09289 -0.03757 -0.00121 -0.01352 -765.65463 -645.15488 -845.84378 -0.00194 0.00000 0.00000 0.00000 + C 7.82257 3.62016 -0.16690 0.01024 -0.02273 0.00473 -67.80127 -1391.87432 230.25453 0.00421 0.00000 0.00000 0.00000 + C 0.73526 3.62899 -0.08553 0.00133 -0.00591 -0.00127 -353.56366 549.83166 71.98358 -0.00742 0.00000 0.00000 0.00000 + C 1.37914 2.57753 10.36452 0.02546 -0.03376 0.00160 840.17408 712.91081 1644.56974 -0.01127 0.00000 0.00000 0.00000 + C 4.26195 2.53338 10.09746 -0.03244 0.02267 0.00577 412.48092 -1000.85150 -469.00512 -0.00040 0.00000 0.00000 0.00000 + C 2.14443 3.78046 10.29757 -0.05185 0.00311 0.00271 -93.85695 294.05419 534.32112 0.00834 0.00000 0.00000 0.00000 + C 3.52109 3.76023 10.14290 0.03571 0.02135 0.00332 359.97666 -60.37004 -697.08950 -0.00567 0.00000 0.00000 0.00000 + C 2.90090 -0.06397 -0.30850 -0.05270 -0.05042 0.01015 418.54127 -667.71965 51.35331 -0.00003 0.00000 0.00000 0.00000 + C 5.72813 -0.10008 -0.45491 -0.02146 -0.01085 0.01999 -433.65162 732.25719 -441.30842 -0.01958 0.00000 0.00000 0.00000 + C 3.57866 1.10012 -0.43518 -0.00164 0.06425 0.00953 -422.43944 495.26477 1578.30409 0.00347 0.00000 0.00000 0.00000 + C 4.99454 1.13832 -0.47429 -0.00585 -0.05098 -0.00781 256.70239 1027.40161 -113.33877 0.01818 0.00000 0.00000 0.00000 + C 5.63775 0.07672 10.19134 0.04500 0.00828 -0.00509 688.73239 615.63484 -902.96441 -0.01441 0.00000 0.00000 0.00000 + C -0.03398 0.07438 10.45794 -0.00500 0.01781 -0.00074 348.83449 -274.41058 174.73073 -0.01928 0.00000 0.00000 0.00000 + C 6.35064 1.33949 10.21544 -0.00792 -0.03296 0.01705 -560.87199 562.46200 1617.37087 0.01400 0.00000 0.00000 0.00000 + C 7.73636 1.33298 10.41459 0.03865 -0.02859 -0.00798 -658.88532 354.90797 -222.37851 -0.01090 0.00000 0.00000 0.00000 + C 2.83959 2.37953 -0.31487 0.03372 -0.02809 0.00395 121.90701 -50.04419 -121.35139 -0.00209 0.00000 0.00000 0.00000 + C 5.67405 2.31476 -0.48942 0.04647 0.05940 0.02729 -791.76496 -95.05851 1000.49819 0.00680 0.00000 0.00000 0.00000 + C 3.57118 3.57700 -0.35382 0.00264 0.02562 -0.00517 -1414.38324 1025.01274 -1360.32914 0.00250 0.00000 0.00000 0.00000 + C 4.98989 3.56679 -0.42576 0.00679 0.01195 -0.01237 301.83523 -158.92336 -983.48489 -0.00625 0.00000 0.00000 0.00000 + C 5.65756 2.55272 10.20281 0.01717 0.00530 -0.01395 750.91276 488.43137 1006.60953 0.01453 0.00000 0.00000 0.00000 + C -0.04259 2.54320 10.43566 0.02189 -0.01729 0.00281 509.41040 50.78204 -616.53914 0.01406 0.00000 0.00000 0.00000 + C 6.42356 3.75584 10.23754 -0.05992 0.02140 0.01331 -519.83039 -216.63581 24.06859 -0.01527 0.00000 0.00000 0.00000 + C 7.80376 3.74099 10.45694 -0.01153 0.04161 -0.01768 554.77157 -1023.07495 -918.82247 0.02464 0.00000 0.00000 0.00000 +32 +time= 328.000 (fs) Energy= -186.54833 (Hartree) Temperature= 667.490 (Given Temp.= 771.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.12165 -0.08742 -0.22181 0.00216 0.01326 -0.01586 -427.84061 554.27248 -629.84701 0.00378 0.00000 0.00000 0.00000 + C 1.42364 -0.06878 -0.12232 0.03868 0.00037 -0.00937 -61.62816 -2035.93150 699.50014 -0.00619 0.00000 0.00000 0.00000 + C 7.84037 1.16325 -0.17169 -0.01787 -0.01112 0.00178 170.15277 171.43797 168.75869 0.00346 0.00000 0.00000 0.00000 + C 0.72571 1.14924 -0.09735 0.01277 0.01717 0.00013 -223.17953 -548.98548 -181.88014 0.00906 0.00000 0.00000 0.00000 + C 1.39361 0.09690 10.38811 0.00690 -0.00303 -0.00076 771.15928 173.67838 -936.47069 0.00112 0.00000 0.00000 0.00000 + C 4.24491 0.11479 10.13276 -0.01381 -0.04498 -0.00386 44.43637 -483.30481 178.80824 0.00635 0.00000 0.00000 0.00000 + C 2.10265 1.31990 10.31240 -0.00336 0.02103 -0.00807 -518.34875 523.66415 -271.26588 -0.00601 0.00000 0.00000 0.00000 + C 3.52613 1.32035 10.11914 -0.00391 0.00202 0.01291 562.64105 -600.57342 566.37544 0.00362 0.00000 0.00000 0.00000 + C 7.12132 2.38413 -0.25576 -0.01615 -0.01841 -0.01092 199.43408 873.66521 21.40625 -0.01312 0.00000 0.00000 0.00000 + C 1.46176 2.38633 -0.10168 -0.02784 0.00175 -0.01206 -899.24225 -633.45189 -879.22625 -0.00416 0.00000 0.00000 0.00000 + C 7.82233 3.60567 -0.16446 0.00450 0.00474 0.00318 -24.27760 -1448.74494 243.60257 0.00452 0.00000 0.00000 0.00000 + C 0.73187 3.63411 -0.08488 0.00060 -0.02624 -0.00144 -339.02318 511.53681 64.95129 -0.00169 0.00000 0.00000 0.00000 + C 1.38837 2.58310 10.38061 0.01705 -0.03758 -0.00286 922.38809 556.72957 1608.64756 -0.00979 0.00000 0.00000 0.00000 + C 4.26464 2.52456 10.09312 -0.02958 0.03075 0.00818 269.41946 -882.52086 -433.35633 -0.00271 0.00000 0.00000 0.00000 + C 2.14140 3.78345 10.30289 -0.03748 0.00385 -0.00001 -303.05938 299.15883 531.59029 0.00872 0.00000 0.00000 0.00000 + C 3.52605 3.76051 10.13625 0.02960 0.01523 0.00542 496.40961 28.30362 -665.56006 -0.00834 0.00000 0.00000 0.00000 + C 2.90282 -0.07253 -0.30758 -0.05829 -0.03469 0.01035 192.65795 -856.25518 91.43142 0.00122 0.00000 0.00000 0.00000 + C 5.72303 -0.09338 -0.45840 -0.01604 -0.01519 0.01915 -510.05777 669.08077 -348.35173 -0.01789 0.00000 0.00000 0.00000 + C 3.57447 1.10756 -0.41941 0.00327 0.05495 0.00519 -418.26758 744.69370 1576.46551 -0.00104 0.00000 0.00000 0.00000 + C 4.99680 1.14625 -0.47571 -0.01790 -0.05843 -0.00506 226.19703 792.84393 -142.28769 0.01946 0.00000 0.00000 0.00000 + C 5.64630 0.08306 10.18234 0.03328 0.00223 -0.00081 854.60866 633.52937 -900.45636 -0.01682 0.00000 0.00000 0.00000 + C -0.03078 0.07244 10.45962 -0.00749 0.01788 -0.00385 319.42035 -194.64903 167.17714 -0.02272 0.00000 0.00000 0.00000 + C 6.34485 1.34363 10.23189 0.00144 -0.03423 0.01274 -578.73024 413.41921 1645.22556 0.01749 0.00000 0.00000 0.00000 + C 7.73152 1.33527 10.41210 0.04674 -0.03187 -0.00555 -484.14697 229.07455 -249.23614 -0.01341 0.00000 0.00000 0.00000 + C 2.84216 2.37790 -0.31589 0.02088 -0.02367 0.00575 256.37275 -163.37515 -102.12806 -0.00215 0.00000 0.00000 0.00000 + C 5.66823 2.31626 -0.47856 0.05557 0.06662 0.02345 -581.71899 149.83272 1086.06966 0.01004 0.00000 0.00000 0.00000 + C 3.55751 3.58803 -0.36728 0.02163 0.00951 -0.00408 -1367.12467 1103.12633 -1346.33755 0.00519 0.00000 0.00000 0.00000 + C 4.99311 3.56573 -0.43584 -0.00573 0.01944 -0.00968 321.73773 -106.05364 -1008.61300 -0.01052 0.00000 0.00000 0.00000 + C 5.66557 2.55770 10.21205 0.00158 0.00106 -0.01571 801.59632 497.45538 923.68830 0.01781 0.00000 0.00000 0.00000 + C -0.03674 2.54299 10.42977 0.01994 -0.02132 0.00490 585.58641 -21.10772 -589.18062 0.01587 0.00000 0.00000 0.00000 + C 6.41605 3.75460 10.23832 -0.04319 0.02741 0.01283 -750.97789 -123.70583 77.76337 -0.01583 0.00000 0.00000 0.00000 + C 7.80869 3.73272 10.44727 -0.01785 0.05160 -0.01589 493.40565 -826.84356 -967.26394 0.02465 0.00000 0.00000 0.00000 +32 +time= 329.000 (fs) Energy= -186.54879 (Hartree) Temperature= 648.641 (Given Temp.= 770.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.11756 -0.08147 -0.22860 0.00618 0.00322 -0.01310 -408.45720 594.67554 -679.04829 -0.00124 0.00000 0.00000 0.00000 + C 1.42462 -0.08862 -0.11588 0.03804 0.02337 -0.01099 97.81628 -1984.03229 643.92275 -0.00685 0.00000 0.00000 0.00000 + C 7.84130 1.16446 -0.16997 -0.02127 -0.01207 0.00005 92.96575 121.78690 171.84488 0.00406 0.00000 0.00000 0.00000 + C 0.72406 1.14459 -0.09912 0.01567 0.01124 0.00077 -165.50436 -465.28739 -176.87751 0.00697 0.00000 0.00000 0.00000 + C 1.40141 0.09847 10.37895 -0.00415 -0.00092 0.00251 780.24429 156.97306 -916.39241 0.00291 0.00000 0.00000 0.00000 + C 4.24478 0.10824 10.13435 -0.00572 -0.04045 -0.00546 -13.04654 -655.03231 158.59629 0.00779 0.00000 0.00000 0.00000 + C 2.09745 1.32587 10.30943 0.00981 0.01654 -0.00650 -519.25700 596.56062 -297.51915 -0.00662 0.00000 0.00000 0.00000 + C 3.53146 1.31457 10.12519 -0.01119 0.00484 0.01154 532.72676 -577.47907 605.05243 0.00373 0.00000 0.00000 0.00000 + C 7.12261 2.39190 -0.25599 -0.01957 -0.03185 -0.00946 128.54319 776.83551 -23.73237 -0.01061 0.00000 0.00000 0.00000 + C 1.45186 2.38022 -0.11075 -0.01664 0.00430 -0.01046 -990.66264 -610.64001 -906.71718 -0.00626 0.00000 0.00000 0.00000 + C 7.82228 3.59174 -0.16196 0.00030 0.03096 0.00159 -5.30536 -1393.52304 250.53417 0.00483 0.00000 0.00000 0.00000 + C 0.72859 3.63803 -0.08430 -0.00113 -0.04535 -0.00180 -328.18787 391.72832 57.43643 0.00401 0.00000 0.00000 0.00000 + C 1.39806 2.58700 10.39618 0.00767 -0.03942 -0.00718 969.16778 389.47990 1557.12911 -0.00768 0.00000 0.00000 0.00000 + C 4.26606 2.51721 10.08923 -0.02492 0.03686 0.01048 141.93213 -735.12960 -389.24440 -0.00470 0.00000 0.00000 0.00000 + C 2.13691 3.78653 10.30807 -0.02127 0.00429 -0.00288 -448.59331 307.44243 518.36368 0.00836 0.00000 0.00000 0.00000 + C 3.53210 3.76141 10.12998 0.02069 0.00874 0.00766 604.96687 89.77754 -626.98086 -0.01029 0.00000 0.00000 0.00000 + C 2.90232 -0.08230 -0.30627 -0.06126 -0.01461 0.01049 -50.13876 -976.72239 131.42231 0.00238 0.00000 0.00000 0.00000 + C 5.71740 -0.08748 -0.46101 -0.01026 -0.01871 0.01800 -562.94028 590.47992 -261.52936 -0.01542 0.00000 0.00000 0.00000 + C 3.57053 1.11707 -0.40383 0.00692 0.04100 0.00087 -394.58608 950.60608 1558.60819 -0.00530 0.00000 0.00000 0.00000 + C 4.99827 1.15159 -0.47731 -0.02683 -0.05967 -0.00215 147.48578 534.61923 -159.43071 0.01950 0.00000 0.00000 0.00000 + C 5.65599 0.08933 10.17352 0.01925 -0.00407 0.00334 969.31253 626.95687 -881.47937 -0.01848 0.00000 0.00000 0.00000 + C -0.02797 0.07127 10.46109 -0.00894 0.01715 -0.00691 280.90098 -116.83092 147.29812 -0.02478 0.00000 0.00000 0.00000 + C 6.33926 1.34626 10.24846 0.01174 -0.03343 0.00854 -558.54733 263.40319 1656.50726 0.01987 0.00000 0.00000 0.00000 + C 7.72871 1.33620 10.40944 0.05218 -0.03348 -0.00309 -281.33565 93.23722 -265.73529 -0.01522 0.00000 0.00000 0.00000 + C 2.84551 2.37534 -0.31665 0.00758 -0.01703 0.00721 335.28296 -255.98911 -76.14367 -0.00226 0.00000 0.00000 0.00000 + C 5.66483 2.32044 -0.46701 0.06025 0.06778 0.01928 -340.40492 418.13892 1154.91067 0.01196 0.00000 0.00000 0.00000 + C 3.54506 3.59917 -0.38058 0.03852 -0.00889 -0.00303 -1244.97807 1114.64401 -1329.69093 0.00798 0.00000 0.00000 0.00000 + C 4.99602 3.56549 -0.44607 -0.01624 0.02630 -0.00700 290.36429 -24.06757 -1023.16491 -0.01375 0.00000 0.00000 0.00000 + C 5.67346 2.56259 10.22042 -0.01443 -0.00423 -0.01714 788.17109 489.45404 836.63774 0.02035 0.00000 0.00000 0.00000 + C -0.03021 2.54192 10.42423 0.01669 -0.02286 0.00683 652.50058 -107.65834 -554.59205 0.01663 0.00000 0.00000 0.00000 + C 6.40697 3.75452 10.23960 -0.02478 0.03267 0.01199 -908.74149 -8.71137 128.21527 -0.01533 0.00000 0.00000 0.00000 + C 7.81278 3.72676 10.43719 -0.02277 0.05779 -0.01377 408.30560 -595.69589 -1008.20084 0.02346 0.00000 0.00000 0.00000 +32 +time= 330.000 (fs) Energy= -186.54631 (Hartree) Temperature= 611.197 (Given Temp.= 769.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.11383 -0.07553 -0.23577 0.00897 -0.00572 -0.01008 -373.60787 593.82445 -716.59818 -0.00583 0.00000 0.00000 0.00000 + C 1.42713 -0.10704 -0.11004 0.03581 0.04372 -0.01221 250.90689 -1841.79896 583.82265 -0.00727 0.00000 0.00000 0.00000 + C 7.84134 1.16516 -0.16829 -0.02318 -0.01289 -0.00160 3.86203 69.61525 167.98707 0.00416 0.00000 0.00000 0.00000 + C 0.72308 1.14051 -0.10082 0.01688 0.00531 0.00137 -97.58906 -408.38616 -169.57763 0.00459 0.00000 0.00000 0.00000 + C 1.40886 0.09997 10.37010 -0.01455 0.00145 0.00552 744.88856 149.53011 -884.58287 0.00419 0.00000 0.00000 0.00000 + C 4.24442 0.10019 10.13567 0.00257 -0.03303 -0.00698 -36.13561 -804.89382 132.51552 0.00889 0.00000 0.00000 0.00000 + C 2.09278 1.33237 10.30625 0.02234 0.01028 -0.00481 -466.95695 650.08308 -317.07980 -0.00648 0.00000 0.00000 0.00000 + C 3.53620 1.30913 10.13157 -0.01720 0.00714 0.00994 474.43121 -544.10908 637.90783 0.00308 0.00000 0.00000 0.00000 + C 7.12306 2.39819 -0.25661 -0.02208 -0.04312 -0.00769 45.55681 628.41272 -61.85093 -0.00718 0.00000 0.00000 0.00000 + C 1.44150 2.37444 -0.12003 -0.00506 0.00634 -0.00866 -1035.33297 -578.67782 -928.14055 -0.00804 0.00000 0.00000 0.00000 + C 7.82224 3.57939 -0.15945 -0.00244 0.05396 -0.00001 -3.97130 -1234.21300 251.08847 0.00509 0.00000 0.00000 0.00000 + C 0.72533 3.64000 -0.08382 -0.00318 -0.06126 -0.00235 -325.07434 197.21960 48.70191 0.00909 0.00000 0.00000 0.00000 + C 1.40783 2.58919 10.41109 -0.00206 -0.03901 -0.01131 977.67120 219.22317 1491.09801 -0.00515 0.00000 0.00000 0.00000 + C 4.26643 2.51153 10.08586 -0.01936 0.04072 0.01262 36.74645 -567.21179 -337.29744 -0.00628 0.00000 0.00000 0.00000 + C 2.13166 3.78971 10.31301 -0.00491 0.00426 -0.00572 -524.95473 317.71073 494.35351 0.00733 0.00000 0.00000 0.00000 + C 3.53885 3.76264 10.12417 0.01015 0.00215 0.00987 675.25273 123.36850 -580.96007 -0.01135 0.00000 0.00000 0.00000 + C 2.89933 -0.09243 -0.30456 -0.06169 0.00733 0.01065 -299.25692 -1013.42471 171.13655 0.00351 0.00000 0.00000 0.00000 + C 5.71148 -0.08248 -0.46283 -0.00459 -0.02131 0.01655 -591.62055 500.12284 -181.83530 -0.01228 0.00000 0.00000 0.00000 + C 3.56696 1.12803 -0.38857 0.00965 0.02391 -0.00330 -357.01311 1095.74781 1525.41416 -0.00874 0.00000 0.00000 0.00000 + C 4.99862 1.15438 -0.47895 -0.03183 -0.05439 0.00094 34.39111 278.22521 -164.47124 0.01818 0.00000 0.00000 0.00000 + C 5.66624 0.09528 10.16505 0.00422 -0.01031 0.00729 1025.11503 595.56656 -847.08396 -0.01921 0.00000 0.00000 0.00000 + C -0.02560 0.07083 10.46224 -0.00941 0.01580 -0.00989 237.72779 -43.99258 115.55556 -0.02545 0.00000 0.00000 0.00000 + C 6.33429 1.34747 10.26498 0.02219 -0.03063 0.00438 -497.45667 120.60313 1652.35556 0.02105 0.00000 0.00000 0.00000 + C 7.72809 1.33575 10.40672 0.05492 -0.03348 -0.00073 -61.52121 -45.75579 -272.15236 -0.01621 0.00000 0.00000 0.00000 + C 2.84909 2.37215 -0.31710 -0.00515 -0.00846 0.00813 358.33390 -319.55801 -44.92988 -0.00234 0.00000 0.00000 0.00000 + C 5.66397 2.32729 -0.45495 0.06001 0.06244 0.01476 -86.22362 685.23742 1206.46105 0.01242 0.00000 0.00000 0.00000 + C 3.53448 3.60969 -0.39369 0.05250 -0.02789 -0.00189 -1058.27583 1052.06180 -1310.78210 0.01044 0.00000 0.00000 0.00000 + C 4.99819 3.56633 -0.45635 -0.02434 0.03201 -0.00436 217.15783 83.94684 -1027.68210 -0.01578 0.00000 0.00000 0.00000 + C 5.68056 2.56720 10.22789 -0.02921 -0.01017 -0.01818 710.63397 460.63940 746.86789 0.02202 0.00000 0.00000 0.00000 + C -0.02316 2.53993 10.41909 0.01214 -0.02169 0.00861 705.29457 -198.53056 -513.63281 0.01625 0.00000 0.00000 0.00000 + C 6.39708 3.75577 10.24134 -0.00617 0.03657 0.01077 -988.61560 124.96408 174.15419 -0.01388 0.00000 0.00000 0.00000 + C 7.81583 3.72331 10.42678 -0.02577 0.05989 -0.01127 305.63627 -345.55040 -1040.76272 0.02120 0.00000 0.00000 0.00000 +32 +time= 331.000 (fs) Energy= -186.54210 (Hartree) Temperature= 561.884 (Given Temp.= 768.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.11054 -0.06996 -0.24319 0.01061 -0.01335 -0.00697 -328.73811 557.38190 -742.08761 -0.00974 0.00000 0.00000 0.00000 + C 1.43104 -0.12326 -0.10483 0.03133 0.05959 -0.01297 391.80184 -1622.44516 521.00664 -0.00743 0.00000 0.00000 0.00000 + C 7.84043 1.16531 -0.16671 -0.02354 -0.01362 -0.00317 -91.01349 15.38711 157.70551 0.00387 0.00000 0.00000 0.00000 + C 0.72281 1.13673 -0.10242 0.01640 -0.00013 0.00187 -26.44045 -377.66642 -160.28313 0.00215 0.00000 0.00000 0.00000 + C 1.41555 0.10149 10.36168 -0.02363 0.00388 0.00819 668.95867 152.17210 -842.55745 0.00491 0.00000 0.00000 0.00000 + C 4.24417 0.09096 10.13668 0.01024 -0.02290 -0.00830 -24.83701 -922.20845 101.01891 0.00959 0.00000 0.00000 0.00000 + C 2.08913 1.33915 10.30296 0.03343 0.00252 -0.00306 -365.34719 677.82807 -329.82663 -0.00554 0.00000 0.00000 0.00000 + C 3.54014 1.30410 10.13821 -0.02143 0.00889 0.00811 393.64069 -502.92258 664.44471 0.00164 0.00000 0.00000 0.00000 + C 7.12261 2.40257 -0.25753 -0.02319 -0.05097 -0.00568 -45.76818 438.26815 -91.99190 -0.00322 0.00000 0.00000 0.00000 + C 1.43117 2.36904 -0.12946 0.00605 0.00778 -0.00662 -1033.24399 -539.98547 -943.16885 -0.00927 0.00000 0.00000 0.00000 + C 7.82210 3.56953 -0.15699 -0.00430 0.07197 -0.00168 -13.89475 -986.39011 245.46369 0.00517 0.00000 0.00000 0.00000 + C 0.72203 3.63942 -0.08344 -0.00469 -0.07218 -0.00307 -330.93649 -57.62370 37.96209 0.01310 0.00000 0.00000 0.00000 + C 1.41731 2.58974 10.42521 -0.01135 -0.03621 -0.01516 947.69778 54.90883 1411.95259 -0.00241 0.00000 0.00000 0.00000 + C 4.26600 2.50765 10.08307 -0.01366 0.04208 0.01457 -43.25150 -388.20919 -278.32421 -0.00735 0.00000 0.00000 0.00000 + C 2.12633 3.79299 10.31761 0.01016 0.00359 -0.00827 -533.49750 328.12696 460.04994 0.00572 0.00000 0.00000 0.00000 + C 3.54587 3.76394 10.11889 -0.00094 -0.00433 0.01191 701.87344 129.45001 -527.84347 -0.01141 0.00000 0.00000 0.00000 + C 2.89388 -0.10204 -0.30245 -0.05929 0.02813 0.01083 -544.95243 -961.13455 210.86489 0.00457 0.00000 0.00000 0.00000 + C 5.70551 -0.07846 -0.46393 0.00058 -0.02276 0.01483 -597.39609 401.96994 -110.21190 -0.00861 0.00000 0.00000 0.00000 + C 3.56386 1.13972 -0.37379 0.01170 0.00532 -0.00727 -309.72446 1169.40713 1478.27328 -0.01095 0.00000 0.00000 0.00000 + C 4.99765 1.15487 -0.48052 -0.03285 -0.04348 0.00424 -96.52714 49.70888 -157.04491 0.01557 0.00000 0.00000 0.00000 + C 5.67644 0.10068 10.15706 -0.01060 -0.01598 0.01091 1019.77193 540.29254 -798.67280 -0.01890 0.00000 0.00000 0.00000 + C -0.02366 0.07105 10.46297 -0.00901 0.01397 -0.01271 194.00719 21.58670 72.51146 -0.02476 0.00000 0.00000 0.00000 + C 6.33033 1.34740 10.28132 0.03183 -0.02603 0.00025 -395.78724 -7.30237 1633.84632 0.02103 0.00000 0.00000 0.00000 + C 7.72974 1.33393 10.40402 0.05503 -0.03190 0.00159 164.36448 -181.65221 -269.19088 -0.01632 0.00000 0.00000 0.00000 + C 2.85239 2.36867 -0.31721 -0.01648 0.00146 0.00839 329.36774 -347.10373 -10.73205 -0.00221 0.00000 0.00000 0.00000 + C 5.66558 2.33655 -0.44254 0.05507 0.05136 0.00981 161.04469 925.49004 1240.21256 0.01152 0.00000 0.00000 0.00000 + C 3.52628 3.61884 -0.40658 0.06274 -0.04524 -0.00064 -820.32440 914.84245 -1289.67968 0.01204 0.00000 0.00000 0.00000 + C 4.99932 3.56846 -0.46658 -0.02984 0.03601 -0.00178 112.82071 212.97743 -1022.91460 -0.01658 0.00000 0.00000 0.00000 + C 5.68632 2.57129 10.23445 -0.04131 -0.01608 -0.01872 575.50713 408.92685 656.03177 0.02269 0.00000 0.00000 0.00000 + C -0.01577 2.53710 10.41442 0.00648 -0.01794 0.01014 739.39659 -282.82812 -467.16417 0.01478 0.00000 0.00000 0.00000 + C 6.38716 3.75848 10.24348 0.01128 0.03841 0.00919 -992.09516 271.77320 214.30683 -0.01171 0.00000 0.00000 0.00000 + C 7.81777 3.72238 10.41614 -0.02660 0.05801 -0.00841 193.52271 -93.02624 -1063.95695 0.01804 0.00000 0.00000 0.00000 +32 +time= 332.000 (fs) Energy= -186.53769 (Hartree) Temperature= 510.565 (Given Temp.= 767.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.10775 -0.06504 -0.25074 0.01131 -0.01963 -0.00381 -278.72650 491.56144 -755.77772 -0.01272 0.00000 0.00000 0.00000 + C 1.43616 -0.13672 -0.10025 0.02386 0.06968 -0.01329 512.13445 -1345.97120 457.41978 -0.00728 0.00000 0.00000 0.00000 + C 7.83857 1.16491 -0.16530 -0.02241 -0.01417 -0.00459 -185.56418 -40.63478 141.52433 0.00334 0.00000 0.00000 0.00000 + C 0.72323 1.13302 -0.10392 0.01440 -0.00476 0.00229 41.18097 -370.61084 -149.46071 -0.00013 0.00000 0.00000 0.00000 + C 1.42114 0.10314 10.35376 -0.03073 0.00607 0.01044 558.77988 165.02660 -792.19425 0.00505 0.00000 0.00000 0.00000 + C 4.24434 0.08099 10.13733 0.01664 -0.01074 -0.00937 17.53067 -997.43467 64.96246 0.00992 0.00000 0.00000 0.00000 + C 2.08692 1.34589 10.29960 0.04248 -0.00633 -0.00130 -221.22498 674.57061 -335.76524 -0.00387 0.00000 0.00000 0.00000 + C 3.54312 1.29954 10.14506 -0.02361 0.01010 0.00605 298.01610 -456.42275 684.26996 -0.00051 0.00000 0.00000 0.00000 + C 7.12121 2.40478 -0.25867 -0.02227 -0.05435 -0.00336 -139.79761 220.86680 -113.43928 0.00086 0.00000 0.00000 0.00000 + C 1.42129 2.36406 -0.13897 0.01596 0.00849 -0.00434 -987.77854 -497.30852 -951.38343 -0.00972 0.00000 0.00000 0.00000 + C 7.82179 3.56281 -0.15466 -0.00595 0.08370 -0.00343 -31.24291 -672.01909 233.61454 0.00492 0.00000 0.00000 0.00000 + C 0.71859 3.63590 -0.08319 -0.00483 -0.07674 -0.00392 -343.50248 -351.88475 24.59308 0.01571 0.00000 0.00000 0.00000 + C 1.42613 2.58879 10.43842 -0.01962 -0.03112 -0.01867 882.19926 -94.37399 1321.53121 0.00029 0.00000 0.00000 0.00000 + C 4.26501 2.50557 10.08094 -0.00838 0.04092 0.01631 -98.30248 -208.17050 -213.13431 -0.00783 0.00000 0.00000 0.00000 + C 2.12152 3.79635 10.32178 0.02283 0.00220 -0.01042 -481.24479 336.24747 416.91070 0.00365 0.00000 0.00000 0.00000 + C 3.55271 3.76503 10.11420 -0.01177 -0.01034 0.01371 683.93226 109.14398 -468.53524 -0.01047 0.00000 0.00000 0.00000 + C 2.88611 -0.11031 -0.29994 -0.05333 0.04499 0.01073 -776.71717 -826.69211 250.92071 0.00549 0.00000 0.00000 0.00000 + C 5.69968 -0.07545 -0.46441 0.00501 -0.02295 0.01290 -583.05844 300.77312 -47.34048 -0.00464 0.00000 0.00000 0.00000 + C 3.56130 1.15140 -0.35960 0.01297 -0.01314 -0.01092 -255.66002 1167.75909 1418.82327 -0.01176 0.00000 0.00000 0.00000 + C 4.99536 1.15358 -0.48189 -0.03049 -0.02879 0.00773 -229.07215 -129.22390 -136.56962 0.01197 0.00000 0.00000 0.00000 + C 5.68600 0.10532 10.14968 -0.02405 -0.02058 0.01415 955.89849 464.08244 -738.06189 -0.01752 0.00000 0.00000 0.00000 + C -0.02213 0.07183 10.46316 -0.00781 0.01173 -0.01527 153.21238 78.33333 18.99667 -0.02278 0.00000 0.00000 0.00000 + C 6.32775 1.34626 10.29734 0.03987 -0.02006 -0.00388 -257.59671 -113.68855 1602.04810 0.01985 0.00000 0.00000 0.00000 + C 7.73360 1.33084 10.40145 0.05273 -0.02879 0.00377 386.28437 -308.56173 -257.33358 -0.01553 0.00000 0.00000 0.00000 + C 2.85494 2.36533 -0.31697 -0.02577 0.01185 0.00798 255.28753 -334.16722 23.78404 -0.00173 0.00000 0.00000 0.00000 + C 5.66941 2.34772 -0.42999 0.04610 0.03631 0.00443 383.18232 1117.14701 1255.43912 0.00959 0.00000 0.00000 0.00000 + C 3.52080 3.62596 -0.41925 0.06840 -0.05847 0.00087 -547.09243 711.32316 -1266.45737 0.01235 0.00000 0.00000 0.00000 + C 4.99920 3.57202 -0.47668 -0.03271 0.03785 0.00081 -11.60040 356.13059 -1009.72065 -0.01624 0.00000 0.00000 0.00000 + C 5.69026 2.57464 10.24011 -0.04965 -0.02110 -0.01880 394.83310 334.92106 566.20224 0.02229 0.00000 0.00000 0.00000 + C -0.00826 2.53360 10.41026 0.00009 -0.01213 0.01140 751.04408 -350.58764 -416.35247 0.01235 0.00000 0.00000 0.00000 + C 6.37790 3.76272 10.24596 0.02641 0.03747 0.00725 -926.06781 423.55751 247.56563 -0.00913 0.00000 0.00000 0.00000 + C 7.81858 3.72384 10.40537 -0.02542 0.05265 -0.00529 80.73377 146.30802 -1077.07960 0.01423 0.00000 0.00000 0.00000 +32 +time= 333.000 (fs) Energy= -186.53437 (Hartree) Temperature= 466.895 (Given Temp.= 766.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.10548 -0.06102 -0.25833 0.01123 -0.02457 -0.00069 -227.49506 402.47931 -758.09322 -0.01465 0.00000 0.00000 0.00000 + C 1.44217 -0.14709 -0.09631 0.01312 0.07363 -0.01314 600.86135 -1036.64124 394.88182 -0.00675 0.00000 0.00000 0.00000 + C 7.83583 1.16393 -0.16409 -0.01993 -0.01452 -0.00584 -274.16300 -97.97319 120.18589 0.00272 0.00000 0.00000 0.00000 + C 0.72422 1.12919 -0.10529 0.01120 -0.00845 0.00259 99.43036 -383.56769 -137.45387 -0.00220 0.00000 0.00000 0.00000 + C 1.42537 0.10501 10.34640 -0.03547 0.00769 0.01235 422.93540 187.03781 -735.45816 0.00463 0.00000 0.00000 0.00000 + C 4.24520 0.07075 10.13759 0.02131 0.00257 -0.01016 85.39445 -1023.82827 25.39388 0.00990 0.00000 0.00000 0.00000 + C 2.08649 1.35226 10.29625 0.04895 -0.01558 0.00048 -43.27972 636.76701 -335.19281 -0.00157 0.00000 0.00000 0.00000 + C 3.54508 1.29547 10.15203 -0.02362 0.01092 0.00379 195.97058 -406.94555 696.97564 -0.00316 0.00000 0.00000 0.00000 + C 7.11892 2.40472 -0.25992 -0.01901 -0.05272 -0.00079 -228.65072 -5.73083 -125.24461 0.00471 0.00000 0.00000 0.00000 + C 1.41224 2.35953 -0.14850 0.02426 0.00842 -0.00192 -904.97922 -453.70328 -952.41692 -0.00927 0.00000 0.00000 0.00000 + C 7.82123 3.55964 -0.15250 -0.00791 0.08843 -0.00533 -55.09887 -317.14025 215.41758 0.00421 0.00000 0.00000 0.00000 + C 0.71502 3.62930 -0.08311 -0.00326 -0.07441 -0.00484 -357.26147 -660.15297 8.06187 0.01681 0.00000 0.00000 0.00000 + C 1.43400 2.58659 10.45064 -0.02631 -0.02406 -0.02182 786.19796 -220.21588 1221.67670 0.00271 0.00000 0.00000 0.00000 + C 4.26370 2.50520 10.07952 -0.00391 0.03735 0.01780 -130.94863 -36.78349 -142.57064 -0.00766 0.00000 0.00000 0.00000 + C 2.11773 3.79974 10.32545 0.03233 0.00019 -0.01207 -379.22843 339.35987 366.83118 0.00125 0.00000 0.00000 0.00000 + C 3.55895 3.76568 10.11016 -0.02157 -0.01538 0.01519 623.58806 64.85341 -404.08514 -0.00865 0.00000 0.00000 0.00000 + C 2.87630 -0.11659 -0.29704 -0.04307 0.05579 0.01002 -981.61806 -627.71811 290.43834 0.00621 0.00000 0.00000 0.00000 + C 5.69415 -0.07344 -0.46434 0.00847 -0.02170 0.01077 -552.28267 201.42509 6.32433 -0.00065 0.00000 0.00000 0.00000 + C 3.55932 1.16233 -0.34611 0.01332 -0.03010 -0.01417 -198.01732 1093.33029 1349.02877 -0.01131 0.00000 0.00000 0.00000 + C 4.99186 1.15113 -0.48291 -0.02556 -0.01260 0.01130 -350.00188 -244.91810 -102.50043 0.00779 0.00000 0.00000 0.00000 + C 5.69441 0.10904 10.14301 -0.03533 -0.02356 0.01704 840.45950 371.56745 -667.07933 -0.01514 0.00000 0.00000 0.00000 + C -0.02094 0.07308 10.46272 -0.00588 0.00912 -0.01752 118.47122 125.05287 -43.91756 -0.01961 0.00000 0.00000 0.00000 + C 6.32686 1.34432 10.31292 0.04567 -0.01342 -0.00802 -89.68258 -193.88224 1557.88071 0.01754 0.00000 0.00000 0.00000 + C 7.73955 1.32663 10.39908 0.04821 -0.02417 0.00581 595.50424 -421.06838 -237.35803 -0.01385 0.00000 0.00000 0.00000 + C 2.85639 2.36254 -0.31641 -0.03244 0.02162 0.00695 145.15590 -279.69328 56.04771 -0.00086 0.00000 0.00000 0.00000 + C 5.67506 2.36018 -0.41748 0.03401 0.01951 -0.00127 565.31339 1246.25729 1251.43000 0.00702 0.00000 0.00000 0.00000 + C 3.51823 3.63055 -0.43165 0.06882 -0.06559 0.00287 -257.15359 459.20527 -1240.56967 0.01111 0.00000 0.00000 0.00000 + C 4.99774 3.57707 -0.48656 -0.03301 0.03713 0.00345 -145.47176 504.97822 -988.58976 -0.01488 0.00000 0.00000 0.00000 + C 5.69211 2.57706 10.24490 -0.05359 -0.02453 -0.01836 184.35056 242.57295 479.14309 0.02082 0.00000 0.00000 0.00000 + C -0.00088 2.52966 10.40663 -0.00651 -0.00503 0.01238 738.12748 -394.08891 -362.30706 0.00918 0.00000 0.00000 0.00000 + C 6.36988 3.76842 10.24869 0.03835 0.03327 0.00516 -801.52138 569.66665 272.89670 -0.00641 0.00000 0.00000 0.00000 + C 7.81833 3.72743 10.39457 -0.02266 0.04464 -0.00197 -24.90610 359.49817 -1079.77698 0.01003 0.00000 0.00000 0.00000 +32 +time= 334.000 (fs) Energy= -186.53277 (Hartree) Temperature= 437.043 (Given Temp.= 765.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.10370 -0.05806 -0.26582 0.01045 -0.02820 0.00235 -178.07814 295.70812 -749.70441 -0.01550 0.00000 0.00000 0.00000 + C 1.44863 -0.15428 -0.09295 -0.00070 0.07186 -0.01261 645.77794 -719.08145 335.09217 -0.00572 0.00000 0.00000 0.00000 + C 7.83231 1.16237 -0.16315 -0.01624 -0.01461 -0.00686 -351.91411 -156.08669 94.44965 0.00212 0.00000 0.00000 0.00000 + C 0.72566 1.12506 -0.10654 0.00715 -0.01094 0.00277 143.89683 -412.54984 -124.79896 -0.00411 0.00000 0.00000 0.00000 + C 1.42808 0.10717 10.33966 -0.03746 0.00838 0.01378 271.09257 215.82934 -673.88013 0.00370 0.00000 0.00000 0.00000 + C 4.24691 0.06077 10.13742 0.02388 0.01597 -0.01063 171.54458 -998.06991 -16.67735 0.00950 0.00000 0.00000 0.00000 + C 2.08807 1.35789 10.29296 0.05238 -0.02453 0.00230 158.22190 563.39831 -328.25986 0.00119 0.00000 0.00000 0.00000 + C 3.54604 1.29191 10.15905 -0.02154 0.01138 0.00131 96.09159 -356.08981 702.19152 -0.00604 0.00000 0.00000 0.00000 + C 7.11589 2.40250 -0.26119 -0.01341 -0.04630 0.00197 -303.28942 -222.00698 -126.62291 0.00805 0.00000 0.00000 0.00000 + C 1.40432 2.35540 -0.15796 0.03068 0.00747 0.00066 -792.03803 -412.42492 -946.17179 -0.00787 0.00000 0.00000 0.00000 + C 7.82037 3.56014 -0.15060 -0.01032 0.08621 -0.00737 -86.77170 50.48636 190.32610 0.00302 0.00000 0.00000 0.00000 + C 0.71136 3.61974 -0.08323 -0.00019 -0.06556 -0.00578 -365.38524 -955.70335 -11.91724 0.01648 0.00000 0.00000 0.00000 + C 1.44066 2.58343 10.46178 -0.03105 -0.01573 -0.02466 666.55272 -315.68724 1114.01745 0.00464 0.00000 0.00000 0.00000 + C 4.26225 2.50637 10.07884 -0.00052 0.03164 0.01906 -145.07015 117.03864 -67.39852 -0.00682 0.00000 0.00000 0.00000 + C 2.11532 3.80309 10.32857 0.03830 -0.00230 -0.01316 -240.95229 335.11167 311.86276 -0.00132 0.00000 0.00000 0.00000 + C 3.56420 3.76569 10.10681 -0.02978 -0.01890 0.01632 525.78792 0.78573 -335.78158 -0.00618 0.00000 0.00000 0.00000 + C 2.86486 -0.12048 -0.29376 -0.02814 0.05974 0.00839 -1143.84099 -389.46032 327.26563 0.00671 0.00000 0.00000 0.00000 + C 5.68906 -0.07234 -0.46384 0.01092 -0.01893 0.00856 -509.37499 109.40388 50.42714 0.00312 0.00000 0.00000 0.00000 + C 3.55792 1.17187 -0.33340 0.01232 -0.04421 -0.01697 -140.45496 953.62344 1270.88144 -0.00994 0.00000 0.00000 0.00000 + C 4.98736 1.14820 -0.48346 -0.01896 0.00300 0.01480 -449.74780 -292.96859 -54.63080 0.00345 0.00000 0.00000 0.00000 + C 5.70123 0.11173 10.13714 -0.04377 -0.02450 0.01963 682.98504 269.40690 -587.26183 -0.01189 0.00000 0.00000 0.00000 + C -0.02002 0.07469 10.46157 -0.00328 0.00615 -0.01938 92.56526 160.64145 -115.15434 -0.01543 0.00000 0.00000 0.00000 + C 6.32785 1.34186 10.32794 0.04876 -0.00680 -0.01220 99.03014 -246.07205 1501.86209 0.01420 0.00000 0.00000 0.00000 + C 7.74740 1.32149 10.39698 0.04181 -0.01813 0.00769 784.50050 -514.01211 -209.99014 -0.01136 0.00000 0.00000 0.00000 + C 2.85649 2.36067 -0.31557 -0.03605 0.02961 0.00543 9.86492 -186.78606 83.72726 0.00031 0.00000 0.00000 0.00000 + C 5.68203 2.37326 -0.40520 0.01974 0.00296 -0.00712 696.47829 1307.85138 1227.65668 0.00419 0.00000 0.00000 0.00000 + C 3.51852 3.63238 -0.44376 0.06368 -0.06576 0.00553 29.07039 183.23552 -1210.41460 0.00837 0.00000 0.00000 0.00000 + C 4.99496 3.58357 -0.49616 -0.03080 0.03365 0.00615 -278.83272 649.86636 -959.80244 -0.01269 0.00000 0.00000 0.00000 + C 5.69172 2.57844 10.24887 -0.05288 -0.02584 -0.01738 -38.34350 138.33803 396.69289 0.01836 0.00000 0.00000 0.00000 + C 0.00613 2.52557 10.40357 -0.01275 0.00258 0.01300 700.45845 -408.88656 -306.15620 0.00556 0.00000 0.00000 0.00000 + C 6.36356 3.77539 10.25159 0.04669 0.02569 0.00294 -632.27817 697.76181 290.03027 -0.00372 0.00000 0.00000 0.00000 + C 7.81715 3.73281 10.38385 -0.01876 0.03490 0.00143 -117.54681 537.39893 -1071.85996 0.00564 0.00000 0.00000 0.00000 +32 +time= 335.000 (fs) Energy= -186.53265 (Hartree) Temperature= 421.763 (Given Temp.= 764.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.10237 -0.05630 -0.27313 0.00910 -0.03050 0.00521 -133.04584 176.35350 -731.23548 -0.01529 0.00000 0.00000 0.00000 + C 1.45498 -0.15843 -0.09016 -0.01667 0.06539 -0.01175 635.28135 -415.28664 279.34334 -0.00414 0.00000 0.00000 0.00000 + C 7.82817 1.16022 -0.16250 -0.01158 -0.01436 -0.00766 -414.57411 -214.30730 65.15482 0.00154 0.00000 0.00000 0.00000 + C 0.72738 1.12054 -0.10766 0.00252 -0.01221 0.00282 171.58504 -452.67445 -111.93716 -0.00593 0.00000 0.00000 0.00000 + C 1.42922 0.10964 10.33357 -0.03664 0.00794 0.01479 113.92102 247.76417 -609.33934 0.00230 0.00000 0.00000 0.00000 + C 4.24959 0.05156 10.13682 0.02415 0.02826 -0.01073 267.67919 -920.70333 -60.18533 0.00875 0.00000 0.00000 0.00000 + C 2.09178 1.36245 10.28982 0.05245 -0.03226 0.00422 371.62719 455.97959 -314.93308 0.00422 0.00000 0.00000 0.00000 + C 3.54611 1.28886 10.16604 -0.01751 0.01157 -0.00126 6.40622 -305.13253 699.36127 -0.00884 0.00000 0.00000 0.00000 + C 7.11234 2.39840 -0.26236 -0.00603 -0.03598 0.00477 -354.87266 -409.70774 -117.02537 0.01077 0.00000 0.00000 0.00000 + C 1.39776 2.35163 -0.16728 0.03519 0.00564 0.00327 -656.67737 -376.86297 -932.34760 -0.00561 0.00000 0.00000 0.00000 + C 7.81908 3.56419 -0.14902 -0.01281 0.07771 -0.00945 -128.19866 404.26265 157.79673 0.00141 0.00000 0.00000 0.00000 + C 0.70774 3.60760 -0.08358 0.00364 -0.05136 -0.00663 -361.88790 -1213.95275 -35.51524 0.01499 0.00000 0.00000 0.00000 + C 1.44597 2.57967 10.47178 -0.03361 -0.00689 -0.02730 531.07617 -376.63721 999.58209 0.00588 0.00000 0.00000 0.00000 + C 4.26080 2.50883 10.07896 0.00173 0.02418 0.02007 -145.51137 245.70526 11.73985 -0.00536 0.00000 0.00000 0.00000 + C 2.11451 3.80631 10.33111 0.04069 -0.00503 -0.01369 -80.71326 321.74489 254.12253 -0.00389 0.00000 0.00000 0.00000 + C 3.56818 3.76492 10.10416 -0.03589 -0.02034 0.01711 397.18512 -76.87857 -264.74116 -0.00335 0.00000 0.00000 0.00000 + C 2.85240 -0.12187 -0.29018 -0.00893 0.05742 0.00568 -1246.09759 -139.34981 357.91824 0.00701 0.00000 0.00000 0.00000 + C 5.68447 -0.07204 -0.46299 0.01234 -0.01466 0.00631 -458.55536 30.30923 85.02856 0.00641 0.00000 0.00000 0.00000 + C 3.55704 1.17947 -0.32154 0.00970 -0.05444 -0.01931 -88.17420 760.73467 1186.23947 -0.00807 0.00000 0.00000 0.00000 + C 4.98214 1.14543 -0.48339 -0.01138 0.01647 0.01806 -522.43064 -277.20765 6.86091 -0.00072 0.00000 0.00000 0.00000 + C 5.70619 0.11339 10.13214 -0.04897 -0.02325 0.02204 495.05566 165.54485 -499.67612 -0.00797 0.00000 0.00000 0.00000 + C -0.01924 0.07653 10.45963 -0.00013 0.00287 -0.02084 77.97169 184.03177 -193.46071 -0.01046 0.00000 0.00000 0.00000 + C 6.33083 1.33915 10.34228 0.04895 -0.00081 -0.01643 298.28323 -271.13442 1434.08750 0.00991 0.00000 0.00000 0.00000 + C 7.75687 1.31567 10.39522 0.03376 -0.01077 0.00930 947.12888 -582.48298 -175.92866 -0.00817 0.00000 0.00000 0.00000 + C 2.85511 2.36004 -0.31452 -0.03633 0.03475 0.00352 -138.44544 -62.89028 105.05192 0.00157 0.00000 0.00000 0.00000 + C 5.68972 2.38631 -0.39336 0.00425 -0.01185 -0.01285 769.43695 1304.66185 1183.99140 0.00141 0.00000 0.00000 0.00000 + C 3.52143 3.63149 -0.45549 0.05329 -0.05947 0.00894 290.44099 -89.21007 -1173.49340 0.00451 0.00000 0.00000 0.00000 + C 4.99093 3.59137 -0.50539 -0.02616 0.02749 0.00898 -402.16492 780.56489 -923.25568 -0.00985 0.00000 0.00000 0.00000 + C 5.68917 2.57875 10.25207 -0.04773 -0.02499 -0.01598 -255.24975 30.50197 320.61780 0.01512 0.00000 0.00000 0.00000 + C 0.01253 2.52163 10.40108 -0.01818 0.00998 0.01333 639.79060 -393.46425 -249.13477 0.00178 0.00000 0.00000 0.00000 + C 6.35923 3.78335 10.25458 0.05119 0.01525 0.00071 -432.96203 795.18080 298.72365 -0.00118 0.00000 0.00000 0.00000 + C 7.81522 3.73955 10.37332 -0.01419 0.02426 0.00480 -193.30818 674.54289 -1053.41100 0.00126 0.00000 0.00000 0.00000 +32 +time= 336.000 (fs) Energy= -186.53315 (Hartree) Temperature= 416.731 (Given Temp.= 763.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.10142 -0.05581 -0.28017 0.00715 -0.03127 0.00784 -94.49688 49.27637 -703.59256 -0.01414 0.00000 0.00000 0.00000 + C 1.46060 -0.15986 -0.08788 -0.03332 0.05565 -0.01066 561.22180 -142.54055 228.60099 -0.00207 0.00000 0.00000 0.00000 + C 7.82358 1.15751 -0.16217 -0.00626 -0.01381 -0.00825 -458.74655 -271.59895 33.04446 0.00091 0.00000 0.00000 0.00000 + C 0.72918 1.11555 -0.10865 -0.00245 -0.01210 0.00276 180.46292 -499.08792 -99.36732 -0.00767 0.00000 0.00000 0.00000 + C 1.42884 0.11243 10.32814 -0.03306 0.00627 0.01539 -37.93716 278.36407 -543.26264 0.00055 0.00000 0.00000 0.00000 + C 4.25324 0.04360 10.13578 0.02197 0.03840 -0.01054 364.79654 -796.54183 -103.86845 0.00767 0.00000 0.00000 0.00000 + C 2.09763 1.36565 10.28687 0.04886 -0.03806 0.00628 584.39111 319.29302 -294.88743 0.00729 0.00000 0.00000 0.00000 + C 3.54545 1.28631 10.17292 -0.01175 0.01150 -0.00389 -65.77694 -254.89769 688.23647 -0.01122 0.00000 0.00000 0.00000 + C 7.10857 2.39286 -0.26332 0.00220 -0.02305 0.00743 -376.70295 -554.34074 -96.40494 0.01276 0.00000 0.00000 0.00000 + C 1.39269 2.34813 -0.17639 0.03782 0.00297 0.00581 -506.26811 -350.45605 -910.96179 -0.00273 0.00000 0.00000 0.00000 + C 7.81729 3.57139 -0.14785 -0.01467 0.06402 -0.01145 -179.88120 720.75232 117.55322 -0.00045 0.00000 0.00000 0.00000 + C 0.70431 3.59345 -0.08421 0.00726 -0.03333 -0.00735 -343.84465 -1415.09382 -62.52091 0.01269 0.00000 0.00000 0.00000 + C 1.44985 2.57565 10.48056 -0.03385 0.00151 -0.02983 388.17496 -401.78726 878.69156 0.00631 0.00000 0.00000 0.00000 + C 4.25943 2.51226 10.07990 0.00279 0.01559 0.02082 -137.18601 343.15693 94.24018 -0.00337 0.00000 0.00000 0.00000 + C 2.11538 3.80929 10.33307 0.03965 -0.00771 -0.01375 87.47941 298.30523 195.60410 -0.00626 0.00000 0.00000 0.00000 + C 3.57064 3.76332 10.10224 -0.03957 -0.01931 0.01758 246.01560 -159.97751 -192.07524 -0.00046 0.00000 0.00000 0.00000 + C 2.83967 -0.12089 -0.28640 0.01305 0.05047 0.00202 -1272.28907 98.24698 378.25687 0.00713 0.00000 0.00000 0.00000 + C 5.68043 -0.07234 -0.46189 0.01286 -0.00906 0.00408 -403.89059 -30.30755 110.29610 0.00901 0.00000 0.00000 0.00000 + C 3.55656 1.18477 -0.31058 0.00532 -0.06020 -0.02120 -47.53742 530.13424 1096.64480 -0.00611 0.00000 0.00000 0.00000 + C 4.97649 1.14336 -0.48258 -0.00339 0.02685 0.02090 -564.86806 -207.06753 81.13487 -0.00446 0.00000 0.00000 0.00000 + C 5.70908 0.11407 10.12810 -0.05070 -0.01990 0.02433 289.22022 68.40666 -404.68582 -0.00361 0.00000 0.00000 0.00000 + C -0.01847 0.07847 10.45686 0.00343 -0.00072 -0.02184 76.73246 194.29601 -277.61232 -0.00494 0.00000 0.00000 0.00000 + C 6.33580 1.33643 10.35582 0.04619 0.00406 -0.02081 497.26555 -272.17766 1354.25843 0.00485 0.00000 0.00000 0.00000 + C 7.76765 1.30945 10.39386 0.02445 -0.00234 0.01062 1078.05605 -621.85957 -136.16296 -0.00445 0.00000 0.00000 0.00000 + C 2.85224 2.36085 -0.31334 -0.03327 0.03626 0.00142 -286.86943 80.69005 118.64999 0.00266 0.00000 0.00000 0.00000 + C 5.69752 2.39876 -0.38215 -0.01151 -0.02415 -0.01834 780.37957 1244.80575 1121.00456 -0.00112 0.00000 0.00000 0.00000 + C 3.52650 3.62816 -0.46676 0.03861 -0.04822 0.01295 507.33569 -333.30901 -1126.74680 0.00012 0.00000 0.00000 0.00000 + C 4.98587 3.60025 -0.51418 -0.01930 0.01902 0.01187 -506.47615 887.09827 -878.44538 -0.00654 0.00000 0.00000 0.00000 + C 5.68468 2.57802 10.25459 -0.03866 -0.02232 -0.01411 -449.59543 -72.65807 252.10359 0.01134 0.00000 0.00000 0.00000 + C 0.01812 2.51814 10.39916 -0.02250 0.01665 0.01337 559.48740 -349.02037 -192.13514 -0.00187 0.00000 0.00000 0.00000 + C 6.35705 3.79186 10.25757 0.05203 0.00289 -0.00152 -218.54935 851.20249 299.12270 0.00115 0.00000 0.00000 0.00000 + C 7.81272 3.74724 10.36307 -0.00927 0.01347 0.00804 -250.10331 768.69369 -1024.71318 -0.00294 0.00000 0.00000 0.00000 +32 +time= 337.000 (fs) Energy= -186.53313 (Hartree) Temperature= 414.821 (Given Temp.= 762.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.10078 -0.05661 -0.28685 0.00463 -0.03038 0.01016 -64.53703 -79.94619 -667.60414 -0.01215 0.00000 0.00000 0.00000 + C 1.46480 -0.15898 -0.08604 -0.04877 0.04389 -0.00954 420.90134 87.67450 183.46017 0.00029 0.00000 0.00000 0.00000 + C 7.81876 1.15424 -0.16218 -0.00058 -0.01285 -0.00861 -482.17483 -327.14014 -1.15579 0.00013 0.00000 0.00000 0.00000 + C 0.73087 1.11008 -0.10953 -0.00749 -0.01068 0.00252 169.40707 -546.39945 -87.47393 -0.00926 0.00000 0.00000 0.00000 + C 1.42710 0.11546 10.32337 -0.02692 0.00338 0.01556 -174.08760 302.75267 -476.97347 -0.00146 0.00000 0.00000 0.00000 + C 4.25777 0.03726 10.13431 0.01736 0.04563 -0.01002 453.47641 -634.06891 -146.77256 0.00627 0.00000 0.00000 0.00000 + C 2.10546 1.36725 10.28419 0.04151 -0.04133 0.00852 782.81632 160.69339 -267.46362 0.01017 0.00000 0.00000 0.00000 + C 3.54431 1.28425 10.17961 -0.00450 0.01119 -0.00649 -113.90842 -206.16320 668.63733 -0.01289 0.00000 0.00000 0.00000 + C 7.10492 2.38640 -0.26397 0.01017 -0.00902 0.00972 -365.68761 -646.53898 -65.27203 0.01396 0.00000 0.00000 0.00000 + C 1.38922 2.34477 -0.18521 0.03868 -0.00031 0.00827 -347.67316 -336.38606 -882.26238 0.00049 0.00000 0.00000 0.00000 + C 7.81489 3.58120 -0.14715 -0.01522 0.04642 -0.01321 -239.45108 980.99415 69.74267 -0.00230 0.00000 0.00000 0.00000 + C 0.70118 3.57800 -0.08513 0.00967 -0.01314 -0.00790 -312.14400 -1545.21272 -92.51358 0.00991 0.00000 0.00000 0.00000 + C 1.45232 2.57171 10.48807 -0.03182 0.00870 -0.03227 246.53999 -393.46442 751.10814 0.00585 0.00000 0.00000 0.00000 + C 4.25818 2.51632 10.08170 0.00272 0.00641 0.02129 -124.99741 405.67719 179.59647 -0.00100 0.00000 0.00000 0.00000 + C 2.11789 3.81194 10.33445 0.03551 -0.01012 -0.01337 250.53150 264.97094 137.90498 -0.00823 0.00000 0.00000 0.00000 + C 3.57145 3.76093 10.10105 -0.04049 -0.01567 0.01775 81.55724 -238.79703 -118.59270 0.00222 0.00000 0.00000 0.00000 + C 2.82756 -0.11783 -0.28256 0.03553 0.04078 -0.00210 -1211.87849 305.86555 384.63740 0.00705 0.00000 0.00000 0.00000 + C 5.67695 -0.07302 -0.46062 0.01255 -0.00242 0.00196 -348.78818 -67.51601 126.56765 0.01076 0.00000 0.00000 0.00000 + C 3.55631 1.18757 -0.30054 -0.00055 -0.06129 -0.02267 -25.37828 279.13701 1003.52937 -0.00436 0.00000 0.00000 0.00000 + C 4.97073 1.14241 -0.48091 0.00457 0.03388 0.02325 -575.91775 -95.26824 166.91930 -0.00759 0.00000 0.00000 0.00000 + C 5.70986 0.11393 10.12507 -0.04883 -0.01492 0.02654 78.62221 -14.00615 -302.24320 0.00090 0.00000 0.00000 0.00000 + C -0.01756 0.08037 10.45320 0.00719 -0.00448 -0.02238 90.48533 190.31991 -366.21898 0.00079 0.00000 0.00000 0.00000 + C 6.34265 1.33389 10.36843 0.04066 0.00758 -0.02525 685.15396 -254.01248 1261.42480 -0.00077 0.00000 0.00000 0.00000 + C 7.77938 1.30317 10.39294 0.01425 0.00688 0.01163 1173.28077 -628.26712 -91.65877 -0.00043 0.00000 0.00000 0.00000 + C 2.84801 2.36314 -0.31210 -0.02714 0.03392 -0.00068 -422.60342 229.78977 123.89315 0.00335 0.00000 0.00000 0.00000 + C 5.70481 2.41014 -0.37175 -0.02650 -0.03365 -0.02336 728.85415 1138.75333 1039.56051 -0.00327 0.00000 0.00000 0.00000 + C 3.53314 3.62285 -0.47744 0.02105 -0.03396 0.01728 663.90542 -530.44956 -1067.50625 -0.00414 0.00000 0.00000 0.00000 + C 4.98004 3.60985 -0.52243 -0.01056 0.00887 0.01475 -583.45921 960.91233 -824.93037 -0.00289 0.00000 0.00000 0.00000 + C 5.67861 2.57638 10.25652 -0.02645 -0.01832 -0.01185 -606.71026 -164.32534 192.62493 0.00729 0.00000 0.00000 0.00000 + C 0.02276 2.51536 10.39780 -0.02545 0.02221 0.01316 463.77590 -278.53272 -136.00591 -0.00517 0.00000 0.00000 0.00000 + C 6.35702 3.80045 10.26048 0.04947 -0.01027 -0.00376 -2.84809 858.69021 291.28789 0.00323 0.00000 0.00000 0.00000 + C 7.80985 3.75544 10.35321 -0.00424 0.00303 0.01108 -287.06276 820.26378 -986.24708 -0.00677 0.00000 0.00000 0.00000 +32 +time= 338.000 (fs) Energy= -186.53174 (Hartree) Temperature= 409.148 (Given Temp.= 761.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.10032 -0.05866 -0.29309 0.00153 -0.02760 0.01206 -45.30319 -205.26645 -624.38024 -0.00943 0.00000 0.00000 0.00000 + C 1.46699 -0.15629 -0.08460 -0.06093 0.03116 -0.00861 218.65806 268.81749 143.70888 0.00263 0.00000 0.00000 0.00000 + C 7.81392 1.15044 -0.16255 0.00507 -0.01142 -0.00873 -483.66194 -379.62767 -36.70513 -0.00088 0.00000 0.00000 0.00000 + C 0.73226 1.10419 -0.11029 -0.01241 -0.00798 0.00216 138.16641 -589.49434 -76.89635 -0.01051 0.00000 0.00000 0.00000 + C 1.42425 0.11862 10.31925 -0.01863 -0.00044 0.01537 -284.97198 316.17498 -411.82008 -0.00357 0.00000 0.00000 0.00000 + C 4.26301 0.03281 10.13243 0.01051 0.04954 -0.00922 524.34621 -444.38385 -187.87776 0.00464 0.00000 0.00000 0.00000 + C 2.11498 1.36715 10.28187 0.03061 -0.04180 0.01098 952.81757 -10.31550 -231.78548 0.01268 0.00000 0.00000 0.00000 + C 3.54299 1.28265 10.18602 0.00384 0.01062 -0.00900 -132.29092 -159.55590 640.57133 -0.01364 0.00000 0.00000 0.00000 + C 7.10169 2.37957 -0.26422 0.01681 0.00477 0.01152 -323.00665 -682.60854 -24.98594 0.01432 0.00000 0.00000 0.00000 + C 1.38734 2.34140 -0.19368 0.03779 -0.00383 0.01053 -187.25051 -337.02683 -846.45942 0.00369 0.00000 0.00000 0.00000 + C 7.81187 3.59291 -0.14700 -0.01387 0.02615 -0.01456 -301.86525 1170.91407 15.06747 -0.00386 0.00000 0.00000 0.00000 + C 0.69847 3.56204 -0.08638 0.01044 0.00768 -0.00829 -271.61238 -1596.60612 -124.99111 0.00693 0.00000 0.00000 0.00000 + C 1.45347 2.56815 10.49424 -0.02772 0.01415 -0.03463 114.62609 -356.79637 616.43687 0.00451 0.00000 0.00000 0.00000 + C 4.25704 2.52063 10.08437 0.00171 -0.00267 0.02148 -113.53248 431.38935 267.21866 0.00156 0.00000 0.00000 0.00000 + C 2.12186 3.81417 10.33527 0.02868 -0.01216 -0.01263 396.74815 222.66757 82.41415 -0.00963 0.00000 0.00000 0.00000 + C 3.57059 3.75790 10.10060 -0.03855 -0.00969 0.01758 -85.84969 -303.07682 -45.04059 0.00447 0.00000 0.00000 0.00000 + C 2.81693 -0.11309 -0.27880 0.05577 0.02998 -0.00621 -1062.86621 473.75504 375.24914 0.00670 0.00000 0.00000 0.00000 + C 5.67398 -0.07379 -0.45928 0.01158 0.00477 0.00006 -296.30148 -77.36938 134.43380 0.01160 0.00000 0.00000 0.00000 + C 3.55603 1.18782 -0.29146 -0.00727 -0.05806 -0.02379 -27.58960 25.47037 908.02772 -0.00295 0.00000 0.00000 0.00000 + C 4.96517 1.14286 -0.47828 0.01201 0.03756 0.02499 -555.98811 44.86539 262.64765 -0.01004 0.00000 0.00000 0.00000 + C 5.70863 0.11318 10.12315 -0.04345 -0.00900 0.02868 -123.23476 -75.60641 -192.04470 0.00531 0.00000 0.00000 0.00000 + C -0.01636 0.08209 10.44862 0.01086 -0.00818 -0.02245 120.03018 171.46849 -457.98846 0.00641 0.00000 0.00000 0.00000 + C 6.35117 1.33166 10.37998 0.03275 0.00978 -0.02971 851.82625 -222.24042 1154.77833 -0.00661 0.00000 0.00000 0.00000 + C 7.79168 1.29718 10.39251 0.00364 0.01633 0.01234 1229.94724 -598.69019 -43.42785 0.00363 0.00000 0.00000 0.00000 + C 2.84267 2.36684 -0.31089 -0.01857 0.02799 -0.00264 -533.92688 369.46223 120.86766 0.00357 0.00000 0.00000 0.00000 + C 5.71099 2.42012 -0.36234 -0.03961 -0.04045 -0.02772 618.04489 997.64562 941.12309 -0.00504 0.00000 0.00000 0.00000 + C 3.54064 3.61615 -0.48738 0.00222 -0.01861 0.02157 749.63326 -669.75035 -994.16294 -0.00768 0.00000 0.00000 0.00000 + C 4.97378 3.61981 -0.53005 -0.00060 -0.00210 0.01751 -625.98484 995.78987 -762.46063 0.00093 0.00000 0.00000 0.00000 + C 5.67146 2.57398 10.25795 -0.01199 -0.01366 -0.00930 -714.83683 -239.70373 143.33569 0.00324 0.00000 0.00000 0.00000 + C 0.02634 2.51350 10.39698 -0.02696 0.02653 0.01271 357.78552 -186.24859 -81.39715 -0.00796 0.00000 0.00000 0.00000 + C 6.35903 3.80859 10.26323 0.04385 -0.02278 -0.00595 201.50879 814.69531 275.20349 0.00501 0.00000 0.00000 0.00000 + C 7.80681 3.76376 10.34382 0.00081 -0.00663 0.01387 -304.06489 831.25166 -938.66009 -0.01003 0.00000 0.00000 0.00000 +32 +time= 339.000 (fs) Energy= -186.52861 (Hartree) Temperature= 395.513 (Given Temp.= 760.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.09993 -0.06186 -0.29884 -0.00210 -0.02286 0.01353 -39.03689 -319.78150 -575.43425 -0.00611 0.00000 0.00000 0.00000 + C 1.46666 -0.15231 -0.08352 -0.06786 0.01819 -0.00807 -33.10727 398.15933 108.32602 0.00454 0.00000 0.00000 0.00000 + C 7.80929 1.14617 -0.16327 0.01030 -0.00949 -0.00868 -463.43311 -427.45389 -72.89634 -0.00217 0.00000 0.00000 0.00000 + C 0.73313 1.09795 -0.11098 -0.01702 -0.00416 0.00166 87.05694 -623.41870 -68.08317 -0.01115 0.00000 0.00000 0.00000 + C 1.42062 0.12177 10.31576 -0.00867 -0.00498 0.01484 -362.50468 314.86174 -348.87178 -0.00561 0.00000 0.00000 0.00000 + C 4.26870 0.03041 10.13017 0.00182 0.05019 -0.00815 568.65609 -240.06420 -226.33088 0.00287 0.00000 0.00000 0.00000 + C 2.12579 1.36532 10.28001 0.01668 -0.03954 0.01355 1080.95807 -183.27469 -186.70416 0.01464 0.00000 0.00000 0.00000 + C 3.54182 1.28149 10.19206 0.01285 0.00988 -0.01130 -116.58769 -115.84518 604.31480 -0.01336 0.00000 0.00000 0.00000 + C 7.09915 2.37293 -0.26400 0.02127 0.01720 0.01271 -253.95552 -663.91759 22.62857 0.01380 0.00000 0.00000 0.00000 + C 1.38703 2.33786 -0.20172 0.03521 -0.00702 0.01260 -31.17050 -353.38190 -804.16897 0.00656 0.00000 0.00000 0.00000 + C 7.80828 3.60572 -0.14745 -0.01052 0.00437 -0.01538 -359.71103 1280.91764 -45.16471 -0.00481 0.00000 0.00000 0.00000 + C 0.69618 3.54636 -0.08798 0.00954 0.02774 -0.00851 -228.83337 -1567.28194 -159.45975 0.00394 0.00000 0.00000 0.00000 + C 1.45347 2.56516 10.49898 -0.02186 0.01754 -0.03687 0.12943 -298.78623 474.11190 0.00240 0.00000 0.00000 0.00000 + C 4.25597 2.52484 10.08794 -0.00007 -0.01100 0.02142 -106.63715 421.00770 356.53288 0.00408 0.00000 0.00000 0.00000 + C 2.12702 3.81590 10.33557 0.01970 -0.01376 -0.01159 516.04839 172.69825 30.30356 -0.01034 0.00000 0.00000 0.00000 + C 3.56814 3.75446 10.10088 -0.03382 -0.00197 0.01709 -245.45918 -343.63089 27.63502 0.00615 0.00000 0.00000 0.00000 + C 2.80859 -0.10711 -0.27530 0.07103 0.01910 -0.00975 -833.71571 598.52012 350.14940 0.00599 0.00000 0.00000 0.00000 + C 5.67149 -0.07437 -0.45793 0.01013 0.01191 -0.00159 -248.84791 -57.73873 134.87773 0.01157 0.00000 0.00000 0.00000 + C 3.55546 1.18567 -0.28335 -0.01393 -0.05119 -0.02462 -57.70974 -214.71449 810.99254 -0.00184 0.00000 0.00000 0.00000 + C 4.96010 1.14486 -0.47462 0.01856 0.03824 0.02611 -507.13725 200.34214 366.45036 -0.01179 0.00000 0.00000 0.00000 + C 5.70560 0.11205 10.12242 -0.03480 -0.00298 0.03069 -303.18039 -112.95457 -73.66301 0.00934 0.00000 0.00000 0.00000 + C -0.01471 0.08347 10.44310 0.01407 -0.01146 -0.02205 165.14691 137.87445 -551.58180 0.01161 0.00000 0.00000 0.00000 + C 6.36106 1.32984 10.39032 0.02298 0.01074 -0.03398 988.65111 -182.11112 1033.61171 -0.01231 0.00000 0.00000 0.00000 + C 7.80415 1.29186 10.39258 -0.00688 0.02548 0.01270 1246.91447 -532.02367 7.58867 0.00745 0.00000 0.00000 0.00000 + C 2.83656 2.37170 -0.30979 -0.00844 0.01927 -0.00431 -611.56707 485.84677 110.13769 0.00338 0.00000 0.00000 0.00000 + C 5.71554 2.42844 -0.35406 -0.04981 -0.04485 -0.03125 455.11435 831.82394 827.86758 -0.00651 0.00000 0.00000 0.00000 + C 3.54824 3.60868 -0.49644 -0.01633 -0.00349 0.02553 759.97167 -747.77293 -906.44682 -0.01015 0.00000 0.00000 0.00000 + C 4.96748 3.62970 -0.53696 0.00989 -0.01306 0.02000 -629.43736 988.63381 -691.19028 0.00476 0.00000 0.00000 0.00000 + C 5.66381 2.57102 10.25900 0.00367 -0.00885 -0.00658 -765.51793 -296.60332 105.07329 -0.00061 0.00000 0.00000 0.00000 + C 0.02881 2.51273 10.39670 -0.02710 0.02950 0.01210 246.80527 -76.74471 -28.91981 -0.01015 0.00000 0.00000 0.00000 + C 6.36287 3.81581 10.26574 0.03561 -0.03360 -0.00808 383.27774 721.70084 251.01608 0.00642 0.00000 0.00000 0.00000 + C 7.80379 3.77181 10.33500 0.00581 -0.01525 0.01637 -301.18067 805.11354 -882.70208 -0.01258 0.00000 0.00000 0.00000 +32 +time= 340.000 (fs) Energy= -186.52397 (Hartree) Temperature= 373.391 (Given Temp.= 759.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.09946 -0.06602 -0.30407 -0.00610 -0.01616 0.01453 -47.91509 -416.12062 -522.30022 -0.00237 0.00000 0.00000 0.00000 + C 1.46351 -0.14755 -0.08277 -0.06824 0.00550 -0.00810 -314.54290 475.58641 75.42030 0.00574 0.00000 0.00000 0.00000 + C 7.80505 1.14148 -0.16437 0.01468 -0.00690 -0.00846 -423.06987 -468.94657 -109.27013 -0.00370 0.00000 0.00000 0.00000 + C 0.73330 1.09152 -0.11159 -0.02119 0.00066 0.00104 16.97068 -643.78597 -61.55962 -0.01091 0.00000 0.00000 0.00000 + C 1.41662 0.12472 10.31287 0.00228 -0.00980 0.01401 -400.25744 295.81959 -289.14685 -0.00739 0.00000 0.00000 0.00000 + C 4.27449 0.03008 10.12756 -0.00807 0.04792 -0.00681 579.07195 -33.23820 -261.28471 0.00107 0.00000 0.00000 0.00000 + C 2.13735 1.36184 10.27869 0.00062 -0.03491 0.01607 1155.57673 -348.08559 -131.51099 0.01592 0.00000 0.00000 0.00000 + C 3.54118 1.28074 10.19766 0.02181 0.00898 -0.01329 -63.89061 -75.46383 560.53702 -0.01204 0.00000 0.00000 0.00000 + C 7.09748 2.36697 -0.26324 0.02305 0.02749 0.01323 -167.06224 -595.95196 75.40667 0.01238 0.00000 0.00000 0.00000 + C 1.38818 2.33402 -0.20928 0.03089 -0.00932 0.01448 114.61770 -384.25994 -756.05034 0.00881 0.00000 0.00000 0.00000 + C 7.80422 3.61878 -0.14854 -0.00536 -0.01784 -0.01565 -405.13904 1305.55521 -109.17018 -0.00494 0.00000 0.00000 0.00000 + C 0.69428 3.53176 -0.08994 0.00744 0.04583 -0.00864 -190.45695 -1460.23081 -195.57704 0.00106 0.00000 0.00000 0.00000 + C 1.45256 2.56288 10.50222 -0.01485 0.01894 -0.03885 -90.46929 -227.57632 323.67898 -0.00033 0.00000 0.00000 0.00000 + C 4.25490 2.52862 10.09241 -0.00214 -0.01798 0.02109 -107.46730 377.55840 447.11766 0.00633 0.00000 0.00000 0.00000 + C 2.13302 3.81706 10.33540 0.00910 -0.01489 -0.01036 600.31177 116.57468 -17.61060 -0.01028 0.00000 0.00000 0.00000 + C 3.56427 3.75093 10.10186 -0.02664 0.00658 0.01629 -386.88827 -353.51135 98.60923 0.00720 0.00000 0.00000 0.00000 + C 2.80315 -0.10030 -0.27219 0.07929 0.00855 -0.01233 -543.50605 680.73869 311.48316 0.00480 0.00000 0.00000 0.00000 + C 5.66941 -0.07446 -0.45664 0.00840 0.01841 -0.00291 -208.11361 -8.65725 128.96125 0.01078 0.00000 0.00000 0.00000 + C 3.55430 1.18139 -0.27622 -0.01948 -0.04154 -0.02525 -115.72493 -427.98193 713.02456 -0.00089 0.00000 0.00000 0.00000 + C 4.95577 1.14846 -0.46985 0.02376 0.03638 0.02657 -432.75546 359.87295 476.52741 -0.01286 0.00000 0.00000 0.00000 + C 5.70111 0.11079 10.12295 -0.02329 0.00235 0.03239 -448.94794 -125.83973 53.13932 0.01279 0.00000 0.00000 0.00000 + C -0.01247 0.08438 10.43664 0.01640 -0.01391 -0.02121 224.30583 91.09311 -645.79322 0.01611 0.00000 0.00000 0.00000 + C 6.37195 1.32846 10.39930 0.01202 0.01072 -0.03782 1088.92097 -138.47967 898.00221 -0.01750 0.00000 0.00000 0.00000 + C 7.81640 1.28757 10.39318 -0.01670 0.03357 0.01271 1224.74631 -429.07231 60.25397 0.01079 0.00000 0.00000 0.00000 + C 2.83006 2.37738 -0.30886 0.00221 0.00869 -0.00567 -649.65785 568.21803 92.81945 0.00294 0.00000 0.00000 0.00000 + C 5.71805 2.43494 -0.34704 -0.05632 -0.04721 -0.03388 250.97575 650.16455 702.53710 -0.00770 0.00000 0.00000 0.00000 + C 3.55520 3.60102 -0.50449 -0.03304 0.01046 0.02896 696.15389 -766.01909 -805.23972 -0.01148 0.00000 0.00000 0.00000 + C 4.96157 3.63909 -0.54308 0.01988 -0.02314 0.02217 -591.60635 939.54281 -611.81435 0.00835 0.00000 0.00000 0.00000 + C 5.65626 2.56767 10.25979 0.01941 -0.00430 -0.00382 -754.17604 -334.77478 78.32418 -0.00407 0.00000 0.00000 0.00000 + C 0.03016 2.51318 10.39691 -0.02589 0.03116 0.01130 135.75231 45.17825 21.05779 -0.01173 0.00000 0.00000 0.00000 + C 6.36819 3.82167 10.26793 0.02520 -0.04185 -0.01012 532.84419 586.08940 218.78652 0.00741 0.00000 0.00000 0.00000 + C 7.80101 3.77927 10.32680 0.01077 -0.02265 0.01851 -278.60084 746.00382 -819.35880 -0.01429 0.00000 0.00000 0.00000 +32 +time= 341.000 (fs) Energy= -186.51850 (Hartree) Temperature= 345.707 (Given Temp.= 758.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.09872 -0.07089 -0.30873 -0.01023 -0.00781 0.01508 -73.66897 -486.85604 -466.57649 0.00155 0.00000 0.00000 0.00000 + C 1.45751 -0.14253 -0.08234 -0.06174 -0.00659 -0.00875 -600.67774 502.65129 42.43503 0.00610 0.00000 0.00000 0.00000 + C 7.80140 1.13646 -0.16582 0.01783 -0.00369 -0.00812 -365.81097 -501.72325 -145.39603 -0.00536 0.00000 0.00000 0.00000 + C 0.73259 1.08505 -0.11217 -0.02468 0.00626 0.00028 -70.88307 -646.67395 -57.81621 -0.00960 0.00000 0.00000 0.00000 + C 1.41267 0.12730 10.31053 0.01354 -0.01462 0.01294 -394.30553 257.74640 -233.53054 -0.00872 0.00000 0.00000 0.00000 + C 4.28000 0.03174 10.12464 -0.01828 0.04325 -0.00523 550.67735 165.50059 -291.87966 -0.00062 0.00000 0.00000 0.00000 + C 2.14903 1.35688 10.27803 -0.01634 -0.02839 0.01842 1168.32209 -496.10940 -65.95984 0.01640 0.00000 0.00000 0.00000 + C 3.54144 1.28035 10.20277 0.02991 0.00805 -0.01492 26.11975 -38.79842 510.27121 -0.00975 0.00000 0.00000 0.00000 + C 7.09675 2.36210 -0.26193 0.02205 0.03513 0.01312 -72.81426 -487.02620 130.99342 0.01012 0.00000 0.00000 0.00000 + C 1.39062 2.32976 -0.21631 0.02491 -0.01019 0.01623 243.93609 -426.31082 -702.62339 0.01022 0.00000 0.00000 0.00000 + C 7.79991 3.63121 -0.15029 0.00100 -0.03949 -0.01534 -430.96394 1242.98498 -175.14850 -0.00418 0.00000 0.00000 0.00000 + C 0.69266 3.51893 -0.09227 0.00481 0.06101 -0.00873 -161.24097 -1282.74141 -233.20057 -0.00164 0.00000 0.00000 0.00000 + C 1.45103 2.56137 10.50387 -0.00728 0.01863 -0.04038 -152.91039 -150.90247 165.17171 -0.00348 0.00000 0.00000 0.00000 + C 4.25373 2.53168 10.09779 -0.00412 -0.02310 0.02054 -117.28733 306.25983 538.62554 0.00808 0.00000 0.00000 0.00000 + C 2.13945 3.81762 10.33479 -0.00242 -0.01562 -0.00899 643.42045 55.80604 -60.80656 -0.00942 0.00000 0.00000 0.00000 + C 3.55926 3.74763 10.10353 -0.01738 0.01486 0.01519 -500.91619 -329.25999 167.08721 0.00762 0.00000 0.00000 0.00000 + C 2.80096 -0.09308 -0.26956 0.07956 -0.00164 -0.01385 -219.00386 722.26025 263.01674 0.00313 0.00000 0.00000 0.00000 + C 5.66766 -0.07378 -0.45546 0.00648 0.02371 -0.00385 -175.06798 67.72299 118.00674 0.00944 0.00000 0.00000 0.00000 + C 3.55232 1.17535 -0.27008 -0.02287 -0.02989 -0.02573 -197.60970 -604.21439 614.40924 0.00003 0.00000 0.00000 0.00000 + C 4.95239 1.15360 -0.46394 0.02716 0.03243 0.02639 -337.88451 514.15963 591.04311 -0.01329 0.00000 0.00000 0.00000 + C 5.69561 0.10962 10.12483 -0.00967 0.00641 0.03372 -549.60755 -117.17450 188.10153 0.01547 0.00000 0.00000 0.00000 + C -0.00952 0.08472 10.42925 0.01747 -0.01506 -0.01997 294.39365 34.14604 -739.59737 0.01968 0.00000 0.00000 0.00000 + C 6.38343 1.32751 10.40679 0.00049 0.00999 -0.04102 1148.44070 -95.15033 748.82613 -0.02187 0.00000 0.00000 0.00000 + C 7.82806 1.28463 10.39432 -0.02532 0.03985 0.01238 1166.19340 -293.40633 113.53140 0.01345 0.00000 0.00000 0.00000 + C 2.82360 2.38347 -0.30816 0.01248 -0.00274 -0.00665 -646.17923 609.31733 70.05128 0.00247 0.00000 0.00000 0.00000 + C 5.71825 2.43954 -0.34136 -0.05863 -0.04772 -0.03551 19.31660 459.85933 568.02031 -0.00860 0.00000 0.00000 0.00000 + C 3.56085 3.59372 -0.51141 -0.04663 0.02284 0.03168 565.09835 -729.31736 -692.10302 -0.01184 0.00000 0.00000 0.00000 + C 4.95642 3.64761 -0.54833 0.02838 -0.03171 0.02398 -514.25432 851.74643 -525.17566 0.01144 0.00000 0.00000 0.00000 + C 5.64946 2.56411 10.26042 0.03417 -0.00021 -0.00120 -680.18870 -355.53893 63.13845 -0.00705 0.00000 0.00000 0.00000 + C 0.03046 2.51493 10.39759 -0.02350 0.03156 0.01036 29.43984 175.00372 68.14836 -0.01268 0.00000 0.00000 0.00000 + C 6.37462 3.82584 10.26972 0.01328 -0.04707 -0.01192 642.21640 417.49760 178.65197 0.00798 0.00000 0.00000 0.00000 + C 7.79865 3.78585 10.31931 0.01552 -0.02861 0.02023 -236.29944 658.54131 -749.71554 -0.01510 0.00000 0.00000 0.00000 +32 +time= 342.000 (fs) Energy= -186.51317 (Hartree) Temperature= 317.767 (Given Temp.= 757.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.09755 -0.07614 -0.31283 -0.01413 0.00157 0.01524 -117.18756 -525.58190 -409.84485 0.00538 0.00000 0.00000 0.00000 + C 1.44886 -0.13771 -0.08228 -0.04911 -0.01774 -0.00988 -865.24727 481.70059 6.52556 0.00565 0.00000 0.00000 0.00000 + C 7.79843 1.13122 -0.16763 0.01945 0.00019 -0.00769 -296.30595 -523.49280 -181.08214 -0.00699 0.00000 0.00000 0.00000 + C 0.73084 1.07876 -0.11274 -0.02724 0.01236 -0.00057 -174.48641 -628.87150 -57.45818 -0.00717 0.00000 0.00000 0.00000 + C 1.40924 0.12930 10.30871 0.02429 -0.01908 0.01172 -343.02101 200.22461 -182.72102 -0.00942 0.00000 0.00000 0.00000 + C 4.28482 0.03521 10.12147 -0.02777 0.03687 -0.00340 481.68807 347.62169 -317.41844 -0.00210 0.00000 0.00000 0.00000 + C 2.16019 1.35067 10.27813 -0.03264 -0.02061 0.02030 1115.28312 -620.56280 9.77176 0.01599 0.00000 0.00000 0.00000 + C 3.54295 1.28029 10.20731 0.03602 0.00721 -0.01608 150.90643 -5.78405 454.66356 -0.00663 0.00000 0.00000 0.00000 + C 7.09693 2.35863 -0.26006 0.01854 0.03983 0.01243 17.99933 -347.06862 187.20316 0.00710 0.00000 0.00000 0.00000 + C 1.39412 2.32501 -0.22275 0.01733 -0.00927 0.01788 350.70025 -474.14754 -644.13636 0.01067 0.00000 0.00000 0.00000 + C 7.79559 3.64215 -0.15271 0.00776 -0.05941 -0.01460 -432.32882 1094.61368 -241.28446 -0.00256 0.00000 0.00000 0.00000 + C 0.69123 3.50848 -0.09499 0.00238 0.07241 -0.00880 -143.28154 -1045.30771 -272.56095 -0.00410 0.00000 0.00000 0.00000 + C 1.44918 2.56062 10.50386 0.00014 0.01692 -0.04134 -185.16290 -75.28982 -0.78430 -0.00684 0.00000 0.00000 0.00000 + C 4.25237 2.53382 10.10410 -0.00540 -0.02594 0.01974 -135.92662 214.07044 630.95659 0.00918 0.00000 0.00000 0.00000 + C 2.14587 3.81754 10.33380 -0.01415 -0.01598 -0.00758 641.61670 -8.46823 -99.03554 -0.00778 0.00000 0.00000 0.00000 + C 3.55346 3.74492 10.10586 -0.00667 0.02204 0.01382 -579.65215 -271.61383 232.38221 0.00744 0.00000 0.00000 0.00000 + C 2.80206 -0.08583 -0.26747 0.07210 -0.01168 -0.01434 109.23033 724.71319 208.72286 0.00111 0.00000 0.00000 0.00000 + C 5.66616 -0.07211 -0.45442 0.00457 0.02736 -0.00442 -150.33692 167.26160 103.43282 0.00774 0.00000 0.00000 0.00000 + C 3.54937 1.16799 -0.26493 -0.02334 -0.01686 -0.02608 -295.29505 -736.31731 515.16814 0.00105 0.00000 0.00000 0.00000 + C 4.95010 1.16016 -0.45686 0.02842 0.02673 0.02553 -229.18032 655.72602 708.35939 -0.01311 0.00000 0.00000 0.00000 + C 5.68965 0.10870 10.12814 0.00509 0.00883 0.03447 -596.88084 -91.98419 330.77425 0.01724 0.00000 0.00000 0.00000 + C -0.00582 0.08444 10.42093 0.01706 -0.01444 -0.01836 370.86965 -28.07346 -832.20830 0.02211 0.00000 0.00000 0.00000 + C 6.39508 1.32696 10.41266 -0.01091 0.00881 -0.04337 1165.20422 -54.77038 587.67542 -0.02509 0.00000 0.00000 0.00000 + C 7.83882 1.28332 10.39598 -0.03223 0.04367 0.01174 1075.78622 -131.31021 166.44096 0.01528 0.00000 0.00000 0.00000 + C 2.81757 2.38953 -0.30773 0.02149 -0.01409 -0.00725 -602.51410 605.73606 43.23062 0.00219 0.00000 0.00000 0.00000 + C 5.71600 2.44221 -0.33708 -0.05666 -0.04653 -0.03614 -224.37662 267.21740 427.50491 -0.00915 0.00000 0.00000 0.00000 + C 3.56463 3.58729 -0.51711 -0.05599 0.03346 0.03368 378.31869 -643.59414 -569.17722 -0.01157 0.00000 0.00000 0.00000 + C 4.95240 3.65492 -0.55265 0.03431 -0.03837 0.02537 -402.73482 730.73211 -432.18367 0.01375 0.00000 0.00000 0.00000 + C 5.64400 2.56050 10.26101 0.04682 0.00326 0.00111 -546.69245 -360.95016 58.91099 -0.00950 0.00000 0.00000 0.00000 + C 0.02978 2.51802 10.39871 -0.02003 0.03074 0.00928 -67.96368 308.59894 112.06328 -0.01302 0.00000 0.00000 0.00000 + C 6.38167 3.82811 10.27103 0.00051 -0.04920 -0.01343 705.69185 227.00370 131.29246 0.00813 0.00000 0.00000 0.00000 + C 7.79690 3.79133 10.31255 0.01996 -0.03306 0.02152 -174.71985 547.96863 -675.18350 -0.01499 0.00000 0.00000 0.00000 +32 +time= 343.000 (fs) Energy= -186.50901 (Hartree) Temperature= 296.098 (Given Temp.= 756.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.09577 -0.08142 -0.31637 -0.01729 0.01109 0.01513 -178.11609 -528.02948 -353.36911 0.00882 0.00000 0.00000 0.00000 + C 1.43801 -0.13355 -0.08262 -0.03218 -0.02762 -0.01133 -1084.80710 415.93304 -34.63983 0.00459 0.00000 0.00000 0.00000 + C 7.79623 1.12591 -0.16979 0.01934 0.00466 -0.00719 -220.26682 -531.64313 -216.28604 -0.00842 0.00000 0.00000 0.00000 + C 0.72793 1.07288 -0.11335 -0.02858 0.01860 -0.00146 -291.02911 -588.06641 -60.86629 -0.00373 0.00000 0.00000 0.00000 + C 1.40677 0.13054 10.30734 0.03379 -0.02298 0.01045 -247.57867 124.09075 -137.02450 -0.00933 0.00000 0.00000 0.00000 + C 4.28856 0.04029 10.11809 -0.03546 0.02921 -0.00140 374.13309 507.27971 -337.09059 -0.00329 0.00000 0.00000 0.00000 + C 2.17017 1.34350 10.27908 -0.04666 -0.01209 0.02158 998.24461 -717.11680 94.52235 0.01461 0.00000 0.00000 0.00000 + C 3.54599 1.28054 10.21127 0.03908 0.00659 -0.01668 303.69025 24.19795 395.31609 -0.00282 0.00000 0.00000 0.00000 + C 7.09788 2.35676 -0.25764 0.01311 0.04150 0.01120 95.60625 -186.92581 242.16742 0.00345 0.00000 0.00000 0.00000 + C 1.39841 2.31981 -0.22855 0.00844 -0.00638 0.01939 428.95252 -520.87851 -580.64810 0.01012 0.00000 0.00000 0.00000 + C 7.79152 3.65081 -0.15577 0.01401 -0.07625 -0.01354 -407.34287 865.59089 -306.32923 -0.00027 0.00000 0.00000 0.00000 + C 0.68987 3.50087 -0.09813 0.00072 0.07948 -0.00894 -135.80665 -761.22636 -313.98702 -0.00633 0.00000 0.00000 0.00000 + C 1.44730 2.56056 10.50213 0.00679 0.01414 -0.04163 -187.75126 -6.00968 -173.26353 -0.01022 0.00000 0.00000 0.00000 + C 4.25076 2.53492 10.11134 -0.00544 -0.02632 0.01879 -160.75765 109.55702 723.98616 0.00953 0.00000 0.00000 0.00000 + C 2.15181 3.81678 10.33247 -0.02529 -0.01600 -0.00624 593.56790 -75.23451 -132.41467 -0.00540 0.00000 0.00000 0.00000 + C 3.54729 3.74308 10.10880 0.00479 0.02736 0.01229 -617.36907 -184.34961 293.93190 0.00669 0.00000 0.00000 0.00000 + C 2.80617 -0.07895 -0.26595 0.05822 -0.02179 -0.01399 411.73045 688.38174 152.44101 -0.00098 0.00000 0.00000 0.00000 + C 5.66482 -0.06926 -0.45356 0.00279 0.02899 -0.00457 -133.82451 284.20357 86.72068 0.00591 0.00000 0.00000 0.00000 + C 3.54539 1.15980 -0.26077 -0.02045 -0.00287 -0.02632 -397.67373 -819.18035 415.14708 0.00219 0.00000 0.00000 0.00000 + C 4.94896 1.16794 -0.44859 0.02727 0.01942 0.02401 -114.56542 778.37878 826.82886 -0.01234 0.00000 0.00000 0.00000 + C 5.68379 0.10813 10.13294 0.01975 0.00958 0.03451 -585.84178 -56.73047 480.09024 0.01800 0.00000 0.00000 0.00000 + C -0.00133 0.08355 10.41169 0.01500 -0.01195 -0.01636 448.34873 -88.77820 -923.04474 0.02326 0.00000 0.00000 0.00000 + C 6.40648 1.32677 10.41683 -0.02160 0.00733 -0.04475 1139.59149 -18.97101 416.78990 -0.02698 0.00000 0.00000 0.00000 + C 7.84842 1.28381 10.39817 -0.03711 0.04458 0.01078 959.76538 48.54894 218.17226 0.01621 0.00000 0.00000 0.00000 + C 2.81234 2.39510 -0.30759 0.02854 -0.02470 -0.00750 -523.19104 557.31868 13.66774 0.00226 0.00000 0.00000 0.00000 + C 5.71136 2.44299 -0.33424 -0.05067 -0.04351 -0.03578 -464.47438 77.77039 284.02114 -0.00917 0.00000 0.00000 0.00000 + C 3.56615 3.58214 -0.52149 -0.06035 0.04223 0.03496 151.31822 -515.04096 -438.53519 -0.01108 0.00000 0.00000 0.00000 + C 4.94973 3.66075 -0.55599 0.03694 -0.04284 0.02636 -266.52826 583.19674 -333.82643 0.01498 0.00000 0.00000 0.00000 + C 5.64039 2.55697 10.26165 0.05650 0.00614 0.00300 -360.77227 -353.50360 64.48619 -0.01140 0.00000 0.00000 0.00000 + C 0.02825 2.52244 10.40023 -0.01563 0.02872 0.00810 -152.63027 442.02775 152.62746 -0.01276 0.00000 0.00000 0.00000 + C 6.38887 3.82837 10.27180 -0.01213 -0.04848 -0.01451 719.85267 25.73204 77.45363 0.00791 0.00000 0.00000 0.00000 + C 7.79595 3.79553 10.30658 0.02375 -0.03581 0.02237 -94.47461 419.47690 -597.04484 -0.01402 0.00000 0.00000 0.00000 +32 +time= 344.000 (fs) Energy= -186.50692 (Hartree) Temperature= 287.312 (Given Temp.= 755.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.09322 -0.08635 -0.31934 -0.01915 0.01961 0.01489 -254.22221 -493.06207 -297.85474 0.01158 0.00000 0.00000 0.00000 + C 1.42558 -0.13046 -0.08345 -0.01316 -0.03564 -0.01284 -1242.67198 309.48282 -82.80999 0.00313 0.00000 0.00000 0.00000 + C 7.79479 1.12067 -0.17231 0.01743 0.00957 -0.00663 -144.16377 -523.64299 -251.10176 -0.00945 0.00000 0.00000 0.00000 + C 0.72377 1.06765 -0.11404 -0.02840 0.02446 -0.00240 -416.75252 -522.99143 -68.37044 0.00045 0.00000 0.00000 0.00000 + C 1.40565 0.13085 10.30637 0.04120 -0.02610 0.00915 -111.70540 30.72092 -96.41418 -0.00834 0.00000 0.00000 0.00000 + C 4.29090 0.04669 10.11459 -0.04027 0.02074 0.00075 234.00046 640.29099 -350.30879 -0.00413 0.00000 0.00000 0.00000 + C 2.17842 1.33567 10.28094 -0.05696 -0.00329 0.02213 824.76436 -783.10971 186.64815 0.01221 0.00000 0.00000 0.00000 + C 3.55072 1.28106 10.21461 0.03800 0.00634 -0.01673 473.53903 52.26715 334.04634 0.00148 0.00000 0.00000 0.00000 + C 7.09941 2.35659 -0.25470 0.00644 0.04013 0.00950 152.46593 -17.52158 294.08913 -0.00057 0.00000 0.00000 0.00000 + C 1.40315 2.31422 -0.23368 -0.00128 -0.00171 0.02081 473.45949 -558.77548 -512.22847 0.00859 0.00000 0.00000 0.00000 + C 7.78794 3.65646 -0.15947 0.01876 -0.08863 -0.01238 -357.58234 565.56952 -369.61302 0.00240 0.00000 0.00000 0.00000 + C 0.68852 3.49641 -0.10171 0.00023 0.08186 -0.00920 -135.71698 -445.49151 -358.21048 -0.00824 0.00000 0.00000 0.00000 + C 1.44567 2.56109 10.49862 0.01218 0.01055 -0.04108 -163.42488 52.93440 -351.04674 -0.01340 0.00000 0.00000 0.00000 + C 4.24889 2.53494 10.11952 -0.00381 -0.02419 0.01761 -186.96725 1.91553 817.99791 0.00911 0.00000 0.00000 0.00000 + C 2.15681 3.81535 10.33086 -0.03494 -0.01574 -0.00509 500.66240 -143.71205 -161.44221 -0.00239 0.00000 0.00000 0.00000 + C 3.54118 3.74234 10.11231 0.01624 0.03046 0.01073 -610.64846 -73.97544 351.53929 0.00543 0.00000 0.00000 0.00000 + C 2.81281 -0.07283 -0.26497 0.03986 -0.03197 -0.01313 663.92136 612.13444 97.14745 -0.00281 0.00000 0.00000 0.00000 + C 5.66357 -0.06515 -0.45286 0.00122 0.02843 -0.00430 -125.03200 411.46869 69.37741 0.00410 0.00000 0.00000 0.00000 + C 3.54048 1.15131 -0.25763 -0.01424 0.01170 -0.02638 -491.71299 -848.82384 313.99419 0.00340 0.00000 0.00000 0.00000 + C 4.94893 1.17670 -0.43914 0.02358 0.01070 0.02179 -3.04629 876.32164 944.89758 -0.01102 0.00000 0.00000 0.00000 + C 5.67863 0.10795 10.13928 0.03294 0.00881 0.03371 -515.90880 -17.92431 634.56677 0.01769 0.00000 0.00000 0.00000 + C 0.00387 0.08214 10.40158 0.01144 -0.00754 -0.01402 520.69150 -140.64187 -1011.37809 0.02308 0.00000 0.00000 0.00000 + C 6.41722 1.32688 10.41922 -0.03099 0.00569 -0.04509 1073.89479 11.24749 238.65465 -0.02739 0.00000 0.00000 0.00000 + C 7.85667 1.28617 10.40084 -0.03981 0.04243 0.00944 825.36118 235.87626 267.83424 0.01621 0.00000 0.00000 0.00000 + C 2.80819 2.39976 -0.30776 0.03321 -0.03397 -0.00744 -415.19625 466.09473 -17.49380 0.00270 0.00000 0.00000 0.00000 + C 5.70450 2.44196 -0.33284 -0.04115 -0.03851 -0.03440 -686.23907 -102.37091 140.53757 -0.00852 0.00000 0.00000 0.00000 + C 3.56517 3.57864 -0.52451 -0.05942 0.04894 0.03555 -97.64311 -349.64299 -301.97621 -0.01067 0.00000 0.00000 0.00000 + C 4.94855 3.66492 -0.55830 0.03587 -0.04500 0.02693 -117.90987 416.74574 -230.95453 0.01494 0.00000 0.00000 0.00000 + C 5.63906 2.55361 10.26244 0.06241 0.00844 0.00434 -132.44026 -335.46941 78.33785 -0.01277 0.00000 0.00000 0.00000 + C 0.02604 2.52815 10.40213 -0.01045 0.02552 0.00685 -221.21307 571.57710 189.69206 -0.01188 0.00000 0.00000 0.00000 + C 6.39572 3.82661 10.27199 -0.02369 -0.04536 -0.01505 684.67034 -176.33286 18.37916 0.00738 0.00000 0.00000 0.00000 + C 7.79598 3.79832 10.30142 0.02661 -0.03671 0.02277 2.76665 278.84100 -516.53632 -0.01229 0.00000 0.00000 0.00000 +32 +time= 345.000 (fs) Energy= -186.50748 (Hartree) Temperature= 297.012 (Given Temp.= 754.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.08981 -0.09059 -0.32178 -0.01913 0.02603 0.01467 -341.05093 -423.78490 -243.38050 0.01343 0.00000 0.00000 0.00000 + C 1.41228 -0.12877 -0.08484 0.00579 -0.04108 -0.01419 -1330.20726 168.28402 -138.86340 0.00149 0.00000 0.00000 0.00000 + C 7.79404 1.11570 -0.17516 0.01375 0.01475 -0.00595 -74.92603 -497.22268 -285.52447 -0.00988 0.00000 0.00000 0.00000 + C 0.71830 1.06331 -0.11484 -0.02636 0.02936 -0.00328 -546.57114 -434.18848 -80.30146 0.00497 0.00000 0.00000 0.00000 + C 1.40623 0.13007 10.30577 0.04587 -0.02826 0.00791 57.96926 -77.80505 -60.71520 -0.00638 0.00000 0.00000 0.00000 + C 4.29161 0.05413 10.11103 -0.04122 0.01167 0.00306 71.45809 743.87103 -356.40873 -0.00460 0.00000 0.00000 0.00000 + C 2.18449 1.32749 10.28378 -0.06248 0.00550 0.02179 607.72462 -817.31756 284.11319 0.00883 0.00000 0.00000 0.00000 + C 3.55717 1.28186 10.21733 0.03225 0.00644 -0.01616 645.06594 80.18724 272.60737 0.00613 0.00000 0.00000 0.00000 + C 7.10124 2.35809 -0.25128 -0.00072 0.03579 0.00736 183.44737 150.10177 341.43635 -0.00466 0.00000 0.00000 0.00000 + C 1.40795 2.30841 -0.23806 -0.01113 0.00446 0.02207 480.46588 -580.53019 -438.55432 0.00623 0.00000 0.00000 0.00000 + C 7.78506 3.65856 -0.16378 0.02129 -0.09517 -0.01125 -288.34229 209.10930 -431.23277 0.00513 0.00000 0.00000 0.00000 + C 0.68713 3.49527 -0.10578 0.00092 0.07951 -0.00955 -138.26206 -114.27350 -406.17954 -0.00972 0.00000 0.00000 0.00000 + C 1.44450 2.56208 10.49329 0.01587 0.00632 -0.03971 -116.65088 98.49119 -532.37804 -0.01622 0.00000 0.00000 0.00000 + C 4.24681 2.53394 10.12865 -0.00022 -0.01960 0.01620 -207.77633 -99.34239 913.00056 0.00796 0.00000 0.00000 0.00000 + C 2.16049 3.81321 10.32899 -0.04217 -0.01519 -0.00423 367.37932 -213.38794 -187.07129 0.00111 0.00000 0.00000 0.00000 + C 3.53560 3.74285 10.11637 0.02672 0.03124 0.00927 -558.55738 51.65272 405.56462 0.00369 0.00000 0.00000 0.00000 + C 2.82130 -0.06789 -0.26453 0.01900 -0.04188 -0.01194 848.21004 494.20381 44.58516 -0.00409 0.00000 0.00000 0.00000 + C 5.66234 -0.05974 -0.45233 -0.00005 0.02555 -0.00361 -123.18878 541.29798 53.06277 0.00241 0.00000 0.00000 0.00000 + C 3.53483 1.14309 -0.25552 -0.00524 0.02636 -0.02621 -564.18427 -821.97394 211.58500 0.00452 0.00000 0.00000 0.00000 + C 4.94988 1.18614 -0.42854 0.01744 0.00054 0.01883 95.64316 944.00503 1060.71243 -0.00913 0.00000 0.00000 0.00000 + C 5.67471 0.10814 10.14720 0.04329 0.00674 0.03196 -391.38480 18.49136 792.24092 0.01627 0.00000 0.00000 0.00000 + C 0.00970 0.08038 10.39061 0.00666 -0.00162 -0.01132 582.20200 -175.88486 -1096.61744 0.02157 0.00000 0.00000 0.00000 + C 6.42694 1.32724 10.41978 -0.03858 0.00396 -0.04435 972.14529 35.38436 55.90727 -0.02632 0.00000 0.00000 0.00000 + C 7.86347 1.29036 10.40399 -0.04035 0.03741 0.00776 680.16713 419.73632 314.28359 0.01527 0.00000 0.00000 0.00000 + C 2.80532 2.40312 -0.30826 0.03518 -0.04145 -0.00711 -286.90724 335.97746 -49.20022 0.00343 0.00000 0.00000 0.00000 + C 5.69573 2.43930 -0.33284 -0.02881 -0.03133 -0.03210 -876.49058 -266.34271 0.02792 -0.00713 0.00000 0.00000 0.00000 + C 3.56168 3.57710 -0.52612 -0.05344 0.05332 0.03550 -349.05682 -153.76903 -161.06877 -0.01050 0.00000 0.00000 0.00000 + C 4.94884 3.66731 -0.55955 0.03120 -0.04472 0.02713 29.25873 239.11873 -124.28285 0.01351 0.00000 0.00000 0.00000 + C 5.64032 2.55053 10.26342 0.06415 0.01015 0.00509 125.54024 -308.89202 98.44455 -0.01361 0.00000 0.00000 0.00000 + C 0.02333 2.53509 10.40436 -0.00461 0.02109 0.00550 -270.73716 693.39403 223.23293 -0.01037 0.00000 0.00000 0.00000 + C 6.40175 3.82290 10.27154 -0.03313 -0.04029 -0.01493 603.32296 -370.92559 -44.28714 0.00661 0.00000 0.00000 0.00000 + C 7.79712 3.79964 10.29707 0.02803 -0.03558 0.02272 114.29390 132.33447 -434.73847 -0.00994 0.00000 0.00000 0.00000 +32 +time= 346.000 (fs) Energy= -186.51071 (Hartree) Temperature= 328.476 (Given Temp.= 753.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.08550 -0.09386 -0.32367 -0.01687 0.02947 0.01453 -431.73869 -327.46625 -189.35092 0.01419 0.00000 0.00000 0.00000 + C 1.39881 -0.12876 -0.08687 0.02299 -0.04320 -0.01529 -1346.53234 0.97408 -202.80347 -0.00017 0.00000 0.00000 0.00000 + C 7.79385 1.11119 -0.17835 0.00859 0.01983 -0.00516 -19.47443 -450.52410 -319.35548 -0.00958 0.00000 0.00000 0.00000 + C 0.71156 1.06007 -0.11581 -0.02219 0.03269 -0.00409 -673.90834 -324.22367 -96.64465 0.00934 0.00000 0.00000 0.00000 + C 1.40875 0.12809 10.30547 0.04719 -0.02936 0.00680 252.30960 -198.82372 -29.47111 -0.00352 0.00000 0.00000 0.00000 + C 4.29062 0.06228 10.10748 -0.03783 0.00218 0.00546 -99.37405 815.60193 -354.58313 -0.00469 0.00000 0.00000 0.00000 + C 2.18813 1.31930 10.28762 -0.06276 0.01407 0.02058 364.05438 -819.23520 384.15672 0.00456 0.00000 0.00000 0.00000 + C 3.56518 1.28296 10.21946 0.02174 0.00699 -0.01498 800.17573 109.68514 212.97994 0.01101 0.00000 0.00000 0.00000 + C 7.10310 2.36114 -0.24746 -0.00783 0.02871 0.00488 186.06753 304.91021 382.66656 -0.00849 0.00000 0.00000 0.00000 + C 1.41244 2.30262 -0.24166 -0.02032 0.01145 0.02307 448.44538 -579.56763 -359.43085 0.00322 0.00000 0.00000 0.00000 + C 7.78298 3.65672 -0.16870 0.02120 -0.09487 -0.01027 -207.74735 -184.00960 -491.74790 0.00762 0.00000 0.00000 0.00000 + C 0.68575 3.49743 -0.11036 0.00254 0.07261 -0.00992 -138.59332 215.98207 -458.80269 -0.01058 0.00000 0.00000 0.00000 + C 1.44397 2.56336 10.48614 0.01768 0.00166 -0.03749 -53.56213 128.04896 -715.47619 -0.01853 0.00000 0.00000 0.00000 + C 4.24466 2.53210 10.13874 0.00533 -0.01284 0.01450 -215.02504 -184.64805 1008.77440 0.00618 0.00000 0.00000 0.00000 + C 2.16250 3.81038 10.32688 -0.04607 -0.01439 -0.00383 201.63172 -283.68514 -210.66209 0.00493 0.00000 0.00000 0.00000 + C 3.53096 3.74470 10.12094 0.03538 0.02985 0.00803 -463.43610 184.36505 456.74570 0.00148 0.00000 0.00000 0.00000 + C 2.83083 -0.06455 -0.26457 -0.00250 -0.05072 -0.01058 953.94624 333.49990 -4.30934 -0.00466 0.00000 0.00000 0.00000 + C 5.66107 -0.05309 -0.45194 -0.00101 0.02043 -0.00253 -127.12389 665.09089 39.41612 0.00087 0.00000 0.00000 0.00000 + C 3.52880 1.13572 -0.25444 0.00562 0.04022 -0.02576 -603.38172 -736.43849 107.90259 0.00540 0.00000 0.00000 0.00000 + C 4.95160 1.19589 -0.41682 0.00913 -0.01091 0.01521 171.80359 975.12139 1172.07503 -0.00667 0.00000 0.00000 0.00000 + C 5.67250 0.10861 10.15671 0.04978 0.00372 0.02912 -221.58256 47.33191 950.49364 0.01373 0.00000 0.00000 0.00000 + C 0.01598 0.07850 10.37884 0.00113 0.00524 -0.00830 627.97757 -188.06762 -1177.80027 0.01879 0.00000 0.00000 0.00000 + C 6.43534 1.32777 10.41849 -0.04397 0.00208 -0.04256 839.94111 53.09366 -128.67809 -0.02387 0.00000 0.00000 0.00000 + C 7.86879 1.29626 10.40755 -0.03897 0.03001 0.00566 531.61040 589.61086 356.33677 0.01348 0.00000 0.00000 0.00000 + C 2.80384 2.40485 -0.30906 0.03446 -0.04674 -0.00660 -147.96555 172.25830 -80.66381 0.00430 0.00000 0.00000 0.00000 + C 5.68549 2.43524 -0.33419 -0.01434 -0.02182 -0.02899 -1024.21057 -405.98053 -134.84967 -0.00501 0.00000 0.00000 0.00000 + C 3.55584 3.57776 -0.52629 -0.04317 0.05486 0.03490 -584.03288 65.34334 -17.08236 -0.01053 0.00000 0.00000 0.00000 + C 4.95046 3.66790 -0.55969 0.02349 -0.04195 0.02689 161.15810 58.69102 -14.34100 0.01075 0.00000 0.00000 0.00000 + C 5.64431 2.54777 10.26465 0.06155 0.01131 0.00525 398.70548 -275.73088 122.70762 -0.01385 0.00000 0.00000 0.00000 + C 0.02035 2.54312 10.40689 0.00171 0.01534 0.00412 -298.33981 803.13763 253.02228 -0.00818 0.00000 0.00000 0.00000 + C 6.40658 3.81739 10.27046 -0.03956 -0.03360 -0.01413 482.73093 -551.37519 -108.45684 0.00566 0.00000 0.00000 0.00000 + C 7.79948 3.79951 10.29354 0.02768 -0.03223 0.02222 235.47101 -12.97030 -352.76753 -0.00716 0.00000 0.00000 0.00000 +32 +time= 347.000 (fs) Energy= -186.51599 (Hartree) Temperature= 381.435 (Given Temp.= 752.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.08032 -0.09601 -0.32502 -0.01227 0.02960 0.01450 -517.67600 -214.90231 -134.89598 0.01383 0.00000 0.00000 0.00000 + C 1.38585 -0.13057 -0.08961 0.03738 -0.04125 -0.01601 -1296.59211 -180.70316 -274.25785 -0.00170 0.00000 0.00000 0.00000 + C 7.79401 1.10737 -0.18188 0.00217 0.02440 -0.00422 16.00993 -382.79016 -352.25676 -0.00848 0.00000 0.00000 0.00000 + C 0.70365 1.05809 -0.11698 -0.01582 0.03401 -0.00481 -790.62097 -198.00635 -117.29702 0.01307 0.00000 0.00000 0.00000 + C 1.41335 0.12479 10.30545 0.04478 -0.02929 0.00579 459.59271 -329.25805 -1.98871 0.00015 0.00000 0.00000 0.00000 + C 4.28800 0.07081 10.10404 -0.03000 -0.00759 0.00805 -261.94082 853.09562 -344.02528 -0.00444 0.00000 0.00000 0.00000 + C 2.18926 1.31142 10.29246 -0.05803 0.02219 0.01845 112.74232 -788.53455 483.97704 -0.00037 0.00000 0.00000 0.00000 + C 3.57437 1.28439 10.22104 0.00722 0.00796 -0.01321 919.43102 142.89787 157.27800 0.01600 0.00000 0.00000 0.00000 + C 7.10470 2.36550 -0.24329 -0.01449 0.01917 0.00203 159.63994 436.24660 416.38853 -0.01174 0.00000 0.00000 0.00000 + C 1.41622 2.29710 -0.24441 -0.02810 0.01868 0.02374 378.59347 -551.55104 -274.96996 -0.00019 0.00000 0.00000 0.00000 + C 7.78172 3.65082 -0.17422 0.01849 -0.08724 -0.00944 -125.78267 -589.45551 -552.13243 0.00965 0.00000 0.00000 0.00000 + C 0.68442 3.50272 -0.11553 0.00464 0.06144 -0.01030 -132.68718 528.89823 -516.58936 -0.01063 0.00000 0.00000 0.00000 + C 1.44416 2.56475 10.47716 0.01749 -0.00340 -0.03441 18.96663 139.45626 -898.12158 -0.02027 0.00000 0.00000 0.00000 + C 4.24266 2.52964 10.14979 0.01251 -0.00428 0.01251 -200.03803 -245.09962 1104.71116 0.00387 0.00000 0.00000 0.00000 + C 2.16265 3.80684 10.32454 -0.04582 -0.01333 -0.00388 14.88535 -354.07479 -234.20346 0.00887 0.00000 0.00000 0.00000 + C 3.52766 3.74786 10.12600 0.04145 0.02656 0.00718 -330.68006 316.31775 506.30410 -0.00119 0.00000 0.00000 0.00000 + C 2.84060 -0.06323 -0.26506 -0.02303 -0.05717 -0.00906 976.62062 131.72631 -49.05728 -0.00454 0.00000 0.00000 0.00000 + C 5.65971 -0.04534 -0.45164 -0.00169 0.01315 -0.00109 -135.76550 774.11390 30.04268 -0.00055 0.00000 0.00000 0.00000 + C 3.52279 1.12980 -0.25441 0.01693 0.05204 -0.02495 -600.68380 -592.83919 3.19191 0.00585 0.00000 0.00000 0.00000 + C 4.95376 1.20553 -0.40405 -0.00083 -0.02337 0.01102 216.20054 963.11672 1276.67961 -0.00365 0.00000 0.00000 0.00000 + C 5.67230 0.10926 10.16777 0.05179 0.00003 0.02515 -19.85058 64.59686 1105.90846 0.01012 0.00000 0.00000 0.00000 + C 0.02252 0.07678 10.36630 -0.00455 0.01229 -0.00490 654.56802 -172.55074 -1253.73628 0.01485 0.00000 0.00000 0.00000 + C 6.44218 1.32840 10.41537 -0.04683 0.00012 -0.03971 684.18394 63.68924 -312.25881 -0.02027 0.00000 0.00000 0.00000 + C -0.64735 1.30362 10.41147 -0.03606 0.02086 0.00307 386.19509 736.33641 392.42874 0.01094 0.00000 0.00000 0.00000 + C 2.80376 2.40466 -0.31018 0.03115 -0.04942 -0.00599 -8.11692 -18.38241 -111.33511 0.00507 0.00000 0.00000 0.00000 + C 5.67429 2.43012 -0.33680 0.00143 -0.01015 -0.02517 -1120.10652 -511.89071 -261.59327 -0.00227 0.00000 0.00000 0.00000 + C 3.54798 3.58074 -0.52500 -0.02971 0.05289 0.03378 -785.89065 298.35023 129.04767 -0.01057 0.00000 0.00000 0.00000 + C 4.95311 3.66674 -0.55871 0.01356 -0.03670 0.02626 265.58279 -115.74850 98.16280 0.00683 0.00000 0.00000 0.00000 + C 5.65102 2.54539 10.26614 0.05472 0.01185 0.00490 671.48593 -237.75536 148.95414 -0.01342 0.00000 0.00000 0.00000 + C 0.01733 2.55207 10.40968 0.00839 0.00829 0.00267 -301.50430 895.57344 279.06648 -0.00530 0.00000 0.00000 0.00000 + C 6.40991 3.81027 10.26874 -0.04221 -0.02561 -0.01259 333.12666 -711.88574 -171.75246 0.00460 0.00000 0.00000 0.00000 + C 7.80308 3.79802 10.29083 0.02521 -0.02664 0.02128 360.11117 -148.98726 -271.66972 -0.00414 0.00000 0.00000 0.00000 +32 +time= 348.000 (fs) Energy= -186.52206 (Hartree) Temperature= 451.343 (Given Temp.= 751.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.07443 -0.09700 -0.32581 -0.00581 0.02665 0.01443 -589.26835 -98.42792 -79.05873 0.01238 0.00000 0.00000 0.00000 + C 1.37396 -0.13419 -0.09313 0.04860 -0.03486 -0.01647 -1188.84508 -361.48341 -352.35006 -0.00303 0.00000 0.00000 0.00000 + C 7.79426 1.10442 -0.18571 -0.00505 0.02808 -0.00314 25.80081 -294.69026 -383.66272 -0.00666 0.00000 0.00000 0.00000 + C 0.69478 1.05746 -0.11840 -0.00740 0.03312 -0.00536 -887.63792 -62.29262 -142.15672 0.01576 0.00000 0.00000 0.00000 + C 1.42001 0.12014 10.30567 0.03852 -0.02792 0.00486 665.95871 -465.36082 22.23380 0.00441 0.00000 0.00000 0.00000 + C 4.28401 0.07935 10.10081 -0.01834 -0.01738 0.01078 -398.40662 853.87386 -323.41640 -0.00388 0.00000 0.00000 0.00000 + C 2.18799 1.30416 10.29827 -0.04908 0.02968 0.01548 -127.46512 -725.32889 580.22344 -0.00566 0.00000 0.00000 0.00000 + C 3.58422 1.28620 10.22211 -0.01005 0.00923 -0.01094 985.18773 181.90407 107.58618 0.02094 0.00000 0.00000 0.00000 + C 7.10575 2.37084 -0.23888 -0.02050 0.00747 -0.00114 104.72053 533.75645 440.84167 -0.01413 0.00000 0.00000 0.00000 + C 1.41897 2.29216 -0.24626 -0.03383 0.02547 0.02394 274.75020 -494.04662 -185.58149 -0.00377 0.00000 0.00000 0.00000 + C 7.78120 3.64102 -0.18035 0.01379 -0.07263 -0.00869 -52.66573 -979.73364 -613.18687 0.01112 0.00000 0.00000 0.00000 + C 0.68324 3.51080 -0.12133 0.00665 0.04647 -0.01058 -118.22467 808.08883 -579.93861 -0.00970 0.00000 0.00000 0.00000 + C 1.44509 2.56606 10.46638 0.01532 -0.00871 -0.03051 93.42945 130.45500 -1077.70622 -0.02136 0.00000 0.00000 0.00000 + C 4.24111 2.52692 10.16178 0.02075 0.00558 0.01017 -154.99322 -272.54645 1199.77955 0.00116 0.00000 0.00000 0.00000 + C 2.16088 3.80260 10.32194 -0.04099 -0.01196 -0.00447 -177.61283 -423.85189 -259.64687 0.01275 0.00000 0.00000 0.00000 + C 3.52597 3.75226 10.13156 0.04436 0.02164 0.00671 -168.69665 440.38709 555.90408 -0.00428 0.00000 0.00000 0.00000 + C 2.84977 -0.06427 -0.26595 -0.04137 -0.05955 -0.00737 917.12084 -104.12507 -89.20277 -0.00387 0.00000 0.00000 0.00000 + C 5.65823 -0.03675 -0.45137 -0.00210 0.00407 0.00064 -148.08574 859.25254 26.50424 -0.00186 0.00000 0.00000 0.00000 + C 3.51727 1.12583 -0.25543 0.02728 0.06018 -0.02368 -552.40382 -396.32405 -101.89454 0.00573 0.00000 0.00000 0.00000 + C 4.95597 1.21454 -0.39033 -0.01178 -0.03627 0.00645 221.03027 901.60663 1372.06971 -0.00015 0.00000 0.00000 0.00000 + C 5.67428 0.10993 10.18031 0.04928 -0.00405 0.02003 197.65661 67.20071 1254.27784 0.00556 0.00000 0.00000 0.00000 + C 0.02913 0.07550 10.35307 -0.00985 0.01885 -0.00115 660.57036 -127.37907 -1322.60418 0.00991 0.00000 0.00000 0.00000 + C 6.44731 1.32907 10.41045 -0.04688 -0.00198 -0.03588 513.14095 66.61464 -491.66805 -0.01580 0.00000 0.00000 0.00000 + C -0.64486 1.31215 10.41568 -0.03203 0.01073 0.00011 249.09928 852.49508 420.36205 0.00777 0.00000 0.00000 0.00000 + C 2.80499 2.40239 -0.31159 0.02556 -0.04907 -0.00535 122.83564 -227.33387 -140.93341 0.00560 0.00000 0.00000 0.00000 + C 5.66272 2.42438 -0.34058 0.01758 0.00324 -0.02082 -1157.06730 -574.32640 -377.77934 0.00084 0.00000 0.00000 0.00000 + C 3.53857 3.58607 -0.52224 -0.01434 0.04683 0.03217 -941.27619 532.68547 276.25349 -0.01028 0.00000 0.00000 0.00000 + C 4.95644 3.66399 -0.55658 0.00248 -0.02913 0.02521 332.94187 -274.85744 212.51434 0.00203 0.00000 0.00000 0.00000 + C 5.66030 2.54342 10.26789 0.04405 0.01166 0.00412 927.89059 -196.98025 175.25237 -0.01220 0.00000 0.00000 0.00000 + C 0.01456 2.56172 10.41269 0.01520 -0.00013 0.00123 -277.71650 964.88287 300.96893 -0.00174 0.00000 0.00000 0.00000 + C 6.41159 3.80180 10.26643 -0.04073 -0.01641 -0.01040 168.05799 -847.14627 -231.48185 0.00348 0.00000 0.00000 0.00000 + C 7.80788 3.79535 10.28890 0.02051 -0.01882 0.01987 480.17393 -266.96831 -192.50285 -0.00106 0.00000 0.00000 0.00000 +32 +time= 349.000 (fs) Energy= -186.52727 (Hartree) Temperature= 529.722 (Given Temp.= 750.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.06804 -0.09690 -0.32603 0.00191 0.02141 0.01416 -638.16544 9.96375 -21.46048 0.00996 0.00000 0.00000 0.00000 + C 1.36363 -0.13942 -0.09750 0.05670 -0.02398 -0.01658 -1032.94394 -523.55761 -436.47072 -0.00410 0.00000 0.00000 0.00000 + C 7.79432 1.10253 -0.18984 -0.01259 0.03051 -0.00187 5.57333 -188.39388 -412.84778 -0.00426 0.00000 0.00000 0.00000 + C 0.68522 1.05821 -0.12011 0.00263 0.03013 -0.00579 -955.57738 74.89713 -170.70443 0.01710 0.00000 0.00000 0.00000 + C 1.42857 0.11411 10.30611 0.02862 -0.02507 0.00400 856.12736 -602.46342 43.62372 0.00902 0.00000 0.00000 0.00000 + C 4.27909 0.08751 10.09789 -0.00407 -0.02667 0.01374 -492.28854 815.87128 -291.32635 -0.00308 0.00000 0.00000 0.00000 + C 2.18459 1.29786 10.30496 -0.03702 0.03620 0.01173 -339.84930 -630.12520 669.55585 -0.01097 0.00000 0.00000 0.00000 + C 3.59406 1.28849 10.22277 -0.02832 0.01073 -0.00826 983.58159 228.36228 65.84971 0.02559 0.00000 0.00000 0.00000 + C 7.10597 2.37671 -0.23434 -0.02582 -0.00591 -0.00452 22.59077 587.36469 454.24678 -0.01543 0.00000 0.00000 0.00000 + C 1.42040 2.28809 -0.24718 -0.03709 0.03132 0.02357 143.39669 -407.04099 -92.28850 -0.00734 0.00000 0.00000 0.00000 + C 7.78123 3.62776 -0.18710 0.00805 -0.05192 -0.00792 3.35750 -1326.82427 -675.28060 0.01198 0.00000 0.00000 0.00000 + C 0.68229 3.52118 -0.12782 0.00791 0.02819 -0.01068 -95.04836 1037.64666 -648.62320 -0.00773 0.00000 0.00000 0.00000 + C 1.44671 2.56705 10.45387 0.01136 -0.01415 -0.02577 161.96597 99.09554 -1251.12206 -0.02177 0.00000 0.00000 0.00000 + C 4.24037 2.52432 10.17471 0.02921 0.01596 0.00753 -73.83137 -260.30669 1292.35026 -0.00186 0.00000 0.00000 0.00000 + C 2.15730 3.79768 10.31905 -0.03154 -0.01035 -0.00547 -357.93250 -491.89188 -289.31347 0.01640 0.00000 0.00000 0.00000 + C 3.52609 3.75776 10.13763 0.04401 0.01538 0.00662 11.53317 549.94568 607.20640 -0.00764 0.00000 0.00000 0.00000 + C 2.85758 -0.06787 -0.26719 -0.05667 -0.05611 -0.00545 780.53148 -359.73427 -124.02049 -0.00291 0.00000 0.00000 0.00000 + C 5.65660 -0.02763 -0.45107 -0.00223 -0.00642 0.00264 -163.04931 912.01757 30.28765 -0.00307 0.00000 0.00000 0.00000 + C 3.51267 1.12425 -0.25749 0.03539 0.06309 -0.02196 -460.12151 -158.78421 -206.07369 0.00498 0.00000 0.00000 0.00000 + C 4.95778 1.22240 -0.37577 -0.02278 -0.04864 0.00172 180.50446 785.86389 1456.06096 0.00362 0.00000 0.00000 0.00000 + C 5.67841 0.11046 10.19422 0.04274 -0.00829 0.01390 413.85049 52.86244 1390.69888 0.00026 0.00000 0.00000 0.00000 + C 0.03559 0.07497 10.33925 -0.01429 0.02428 0.00297 646.39355 -53.12555 -1382.23822 0.00414 0.00000 0.00000 0.00000 + C 6.45068 1.32968 10.40381 -0.04403 -0.00416 -0.03113 336.59168 61.02965 -663.49153 -0.01080 0.00000 0.00000 0.00000 + C -0.64362 1.32148 10.42006 -0.02728 0.00032 -0.00321 124.28684 933.05531 438.21734 0.00410 0.00000 0.00000 0.00000 + C 2.80734 2.39795 -0.31328 0.01810 -0.04538 -0.00479 235.80833 -443.84510 -169.39299 0.00576 0.00000 0.00000 0.00000 + C 5.65141 2.41853 -0.34539 0.03309 0.01727 -0.01616 -1130.76964 -584.46239 -481.33095 0.00402 0.00000 0.00000 0.00000 + C 3.52816 3.59359 -0.51801 0.00186 0.03606 0.03009 -1040.72805 752.36471 423.41779 -0.00932 0.00000 0.00000 0.00000 + C 4.96001 3.65990 -0.55331 -0.00876 -0.01957 0.02376 357.22844 -409.18393 327.66473 -0.00325 0.00000 0.00000 0.00000 + C 5.67182 2.54186 10.26989 0.03010 0.01058 0.00301 1152.25042 -155.95105 199.85374 -0.01009 0.00000 0.00000 0.00000 + C 0.01231 2.57176 10.41588 0.02187 -0.00981 -0.00025 -225.06122 1004.28787 318.58994 0.00242 0.00000 0.00000 0.00000 + C 6.41162 3.79228 10.26358 -0.03509 -0.00608 -0.00758 3.15795 -951.47600 -284.97944 0.00241 0.00000 0.00000 0.00000 + C 7.81375 3.79177 10.28773 0.01372 -0.00897 0.01798 586.63655 -357.46200 -116.65884 0.00187 0.00000 0.00000 0.00000 +32 +time= 350.000 (fs) Energy= -186.52999 (Hartree) Temperature= 605.638 (Given Temp.= 749.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.06147 -0.09589 -0.32565 0.00989 0.01479 0.01353 -657.90046 100.85659 37.42846 0.00673 0.00000 0.00000 0.00000 + C 1.35525 -0.14590 -0.10275 0.06215 -0.00910 -0.01636 -838.45435 -647.70066 -525.57043 -0.00491 0.00000 0.00000 0.00000 + C 7.79385 1.10186 -0.19423 -0.01980 0.03135 -0.00043 -47.34712 -67.72301 -438.78362 -0.00152 0.00000 0.00000 0.00000 + C 0.67536 1.06027 -0.12213 0.01342 0.02561 -0.00612 -986.14174 205.48129 -202.60928 0.01696 0.00000 0.00000 0.00000 + C 1.43872 0.10677 10.30673 0.01569 -0.02047 0.00311 1014.42382 -734.65856 62.41725 0.01364 0.00000 0.00000 0.00000 + C 4.27378 0.09490 10.09543 0.01129 -0.03474 0.01680 -530.94472 738.80575 -246.00805 -0.00211 0.00000 0.00000 0.00000 + C 2.17948 1.29282 10.31245 -0.02318 0.04126 0.00740 -511.05093 -504.67288 748.34189 -0.01593 0.00000 0.00000 0.00000 + C 3.60313 1.29133 10.22311 -0.04560 0.01225 -0.00535 906.91804 283.66902 33.83863 0.02963 0.00000 0.00000 0.00000 + C 7.10512 2.38259 -0.22979 -0.03049 -0.02031 -0.00799 -85.45211 588.01786 454.98463 -0.01549 0.00000 0.00000 0.00000 + C 1.42033 2.28517 -0.24715 -0.03771 0.03573 0.02255 -6.99779 -292.49171 3.26369 -0.01080 0.00000 0.00000 0.00000 + C 7.78161 3.61171 -0.19448 0.00251 -0.02658 -0.00697 37.56081 -1604.09076 -738.20327 0.01225 0.00000 0.00000 0.00000 + C 0.68163 3.53320 -0.13504 0.00793 0.00731 -0.01057 -65.72055 1202.01732 -722.03651 -0.00471 0.00000 0.00000 0.00000 + C 1.44888 2.56748 10.43972 0.00598 -0.01945 -0.02025 217.08633 43.64875 -1414.59571 -0.02146 0.00000 0.00000 0.00000 + C 4.24084 2.52227 10.18851 0.03699 0.02600 0.00468 46.38680 -204.22369 1380.56251 -0.00509 0.00000 0.00000 0.00000 + C 2.15223 3.79211 10.31580 -0.01799 -0.00842 -0.00676 -506.78525 -557.06463 -325.06762 0.01965 0.00000 0.00000 0.00000 + C 3.52807 3.76415 10.14425 0.04061 0.00812 0.00678 198.00210 638.95070 661.67455 -0.01106 0.00000 0.00000 0.00000 + C 2.86333 -0.07400 -0.26872 -0.06850 -0.04576 -0.00320 575.23763 -612.46898 -152.47429 -0.00193 0.00000 0.00000 0.00000 + C 5.65480 -0.01839 -0.45064 -0.00219 -0.01772 0.00483 -179.55738 924.70546 42.77326 -0.00407 0.00000 0.00000 0.00000 + C 3.50936 1.12525 -0.26057 0.04047 0.05965 -0.01976 -330.63124 100.82204 -307.86281 0.00372 0.00000 0.00000 0.00000 + C 4.95870 1.22855 -0.36050 -0.03259 -0.05905 -0.00299 92.19286 614.68015 1526.85814 0.00732 0.00000 0.00000 0.00000 + C 5.68454 0.11066 10.20932 0.03304 -0.01243 0.00698 612.51426 20.16697 1510.12374 -0.00548 0.00000 0.00000 0.00000 + C 0.04173 0.07544 10.32495 -0.01762 0.02808 0.00742 614.26801 47.12673 -1430.03276 -0.00218 0.00000 0.00000 0.00000 + C 6.45233 1.33014 10.39558 -0.03829 -0.00636 -0.02561 165.30444 46.11500 -823.97600 -0.00561 0.00000 0.00000 0.00000 + C -0.64347 1.33123 10.42450 -0.02221 -0.00977 -0.00685 14.50341 975.15158 443.76783 0.00009 0.00000 0.00000 0.00000 + C 2.81057 2.39140 -0.31525 0.00919 -0.03805 -0.00425 322.60855 -654.93536 -197.02386 0.00553 0.00000 0.00000 0.00000 + C 5.64101 2.41316 -0.35110 0.04671 0.03036 -0.01137 -1040.27142 -537.02356 -570.62698 0.00689 0.00000 0.00000 0.00000 + C 3.51738 3.60297 -0.51232 0.01797 0.02038 0.02745 -1078.25946 937.56462 569.00472 -0.00741 0.00000 0.00000 0.00000 + C 4.96337 3.65480 -0.54888 -0.01918 -0.00855 0.02190 335.83468 -509.72534 442.33927 -0.00857 0.00000 0.00000 0.00000 + C 5.68512 2.54068 10.27210 0.01363 0.00858 0.00168 1329.75625 -118.05243 221.28854 -0.00707 0.00000 0.00000 0.00000 + C 0.01088 2.58183 10.41919 0.02805 -0.02042 -0.00174 -142.43250 1006.66899 331.44046 0.00697 0.00000 0.00000 0.00000 + C 6.41017 3.78209 10.26028 -0.02570 0.00527 -0.00430 -144.90330 -1018.67531 -329.43924 0.00154 0.00000 0.00000 0.00000 + C 7.82045 3.78767 10.28728 0.00537 0.00250 0.01558 670.25233 -410.94194 -45.79713 0.00446 0.00000 0.00000 0.00000 +32 +time= 351.000 (fs) Energy= -186.52905 (Hartree) Temperature= 668.528 (Given Temp.= 748.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.05501 -0.09421 -0.32469 0.01738 0.00777 0.01241 -645.74860 167.93177 96.35269 0.00292 0.00000 0.00000 0.00000 + C 1.34911 -0.15305 -0.10894 0.06536 0.00870 -0.01585 -613.51982 -715.43385 -618.42774 -0.00549 0.00000 0.00000 0.00000 + C 7.79251 1.10248 -0.19883 -0.02600 0.03044 0.00115 -133.17026 61.75375 -460.40186 0.00131 0.00000 0.00000 0.00000 + C 0.66562 1.06350 -0.12451 0.02405 0.02013 -0.00634 -973.89761 323.04610 -237.60114 0.01540 0.00000 0.00000 0.00000 + C 1.44998 0.09822 10.30752 0.00068 -0.01388 0.00213 1126.59217 -854.36936 78.38896 0.01792 0.00000 0.00000 0.00000 + C 4.26871 0.10115 10.09357 0.02607 -0.04064 0.02007 -507.15629 625.27031 -186.07207 -0.00110 0.00000 0.00000 0.00000 + C 2.17316 1.28929 10.32058 -0.00874 0.04425 0.00263 -632.09909 -353.02548 813.45177 -0.02019 0.00000 0.00000 0.00000 + C 3.61068 1.29481 10.22324 -0.06001 0.01355 -0.00240 755.10144 348.27740 12.78701 0.03265 0.00000 0.00000 0.00000 + C 7.10294 2.38788 -0.22537 -0.03452 -0.03479 -0.01143 -218.19347 528.68616 441.78223 -0.01422 0.00000 0.00000 0.00000 + C 1.41867 2.28362 -0.24616 -0.03578 0.03846 0.02090 -166.74424 -154.64617 98.76656 -0.01403 0.00000 0.00000 0.00000 + C 7.78210 3.59383 -0.20249 -0.00181 0.00151 -0.00584 49.90312 -1788.87947 -800.97628 0.01194 0.00000 0.00000 0.00000 + C 0.68128 3.54607 -0.14303 0.00628 -0.01517 -0.01024 -35.13730 1287.19258 -799.29536 -0.00079 0.00000 0.00000 0.00000 + C 1.45140 2.56712 10.42408 -0.00036 -0.02426 -0.01414 252.20907 -36.63795 -1564.07086 -0.02038 0.00000 0.00000 0.00000 + C 4.24289 2.52124 10.20314 0.04314 0.03457 0.00172 204.88752 -103.54273 1462.69621 -0.00838 0.00000 0.00000 0.00000 + C 2.14617 3.78593 10.31212 -0.00143 -0.00629 -0.00809 -605.71997 -617.82956 -368.28188 0.02234 0.00000 0.00000 0.00000 + C 3.53185 3.77117 10.15145 0.03485 0.00013 0.00705 378.67239 702.12426 720.22691 -0.01422 0.00000 0.00000 0.00000 + C 2.86645 -0.08233 -0.27045 -0.07692 -0.02847 -0.00069 311.62937 -833.59460 -172.86833 -0.00114 0.00000 0.00000 0.00000 + C 5.65283 -0.00947 -0.44999 -0.00202 -0.02919 0.00714 -196.91987 891.54708 65.14010 -0.00476 0.00000 0.00000 0.00000 + C 3.50762 1.12883 -0.26462 0.04220 0.04969 -0.01703 -174.41917 357.54690 -405.27190 0.00225 0.00000 0.00000 0.00000 + C 4.95829 1.23248 -0.34467 -0.03984 -0.06577 -0.00766 -41.41632 392.78697 1583.17677 0.01055 0.00000 0.00000 0.00000 + C 5.69234 0.11034 10.22540 0.02113 -0.01625 -0.00046 779.86127 -31.48379 1607.82805 -0.01129 0.00000 0.00000 0.00000 + C 0.04741 0.07712 10.31032 -0.01980 0.02991 0.01219 567.51492 167.95206 -1463.19105 -0.00871 0.00000 0.00000 0.00000 + C 6.45244 1.33035 10.38588 -0.03005 -0.00859 -0.01945 10.90605 21.29487 -969.42778 -0.00055 0.00000 0.00000 0.00000 + C -0.64426 1.34101 10.42885 -0.01703 -0.01901 -0.01071 -78.72733 977.87203 434.85499 -0.00408 0.00000 0.00000 0.00000 + C 2.81433 2.38295 -0.31749 -0.00076 -0.02711 -0.00373 376.02997 -845.38187 -223.87793 0.00496 0.00000 0.00000 0.00000 + C 5.63211 2.40883 -0.35754 0.05710 0.04055 -0.00657 -889.75200 -432.93137 -644.43876 0.00903 0.00000 0.00000 0.00000 + C 3.50687 3.61363 -0.50521 0.03332 0.00006 0.02430 -1050.94153 1066.06294 710.79003 -0.00448 0.00000 0.00000 0.00000 + C 4.96607 3.64911 -0.54333 -0.02816 0.00326 0.01975 269.90715 -568.89852 554.91080 -0.01344 0.00000 0.00000 0.00000 + C 5.69959 2.53981 10.27448 -0.00451 0.00562 0.00028 1447.43499 -87.11676 238.39275 -0.00321 0.00000 0.00000 0.00000 + C 0.01058 2.59149 10.42258 0.03328 -0.03140 -0.00331 -30.25854 965.76359 339.08586 0.01166 0.00000 0.00000 0.00000 + C 6.40757 3.77167 10.25666 -0.01325 0.01746 -0.00064 -260.07911 -1042.40047 -362.47543 0.00098 0.00000 0.00000 0.00000 + C 7.82768 3.78348 10.28746 -0.00383 0.01487 0.01279 723.25111 -418.93680 18.04669 0.00657 0.00000 0.00000 0.00000 +32 +time= 352.000 (fs) Energy= -186.52419 (Hartree) Temperature= 711.438 (Given Temp.= 747.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04899 -0.09213 -0.32315 0.02362 0.00110 0.01076 -601.94161 208.51230 153.28720 -0.00116 0.00000 0.00000 0.00000 + C 1.34546 -0.16017 -0.11608 0.06658 0.02786 -0.01504 -365.32114 -711.57257 -713.90596 -0.00590 0.00000 0.00000 0.00000 + C 7.79002 1.10441 -0.20360 -0.03046 0.02769 0.00289 -249.28672 193.33160 -476.71131 0.00397 0.00000 0.00000 0.00000 + C 0.65645 1.06773 -0.12726 0.03341 0.01442 -0.00658 -917.02155 423.04950 -275.35098 0.01266 0.00000 0.00000 0.00000 + C 1.46179 0.08870 10.30843 -0.01523 -0.00527 0.00103 1181.31283 -952.42614 91.01079 0.02149 0.00000 0.00000 0.00000 + C 4.26451 0.10597 10.09248 0.03870 -0.04342 0.02348 -420.24310 482.15453 -109.73745 -0.00022 0.00000 0.00000 0.00000 + C 2.16618 1.28746 10.32920 0.00521 0.04456 -0.00236 -698.14449 -182.11842 862.04957 -0.02344 0.00000 0.00000 0.00000 + C 3.61604 1.29902 10.22327 -0.06999 0.01437 0.00044 536.01620 421.60454 3.22575 0.03420 0.00000 0.00000 0.00000 + C 7.09919 2.39193 -0.22124 -0.03765 -0.04805 -0.01473 -374.24702 405.84007 413.76669 -0.01170 0.00000 0.00000 0.00000 + C 1.41541 2.28363 -0.24425 -0.03161 0.03931 0.01865 -325.76062 0.89783 191.72703 -0.01695 0.00000 0.00000 0.00000 + C 7.78255 3.57518 -0.21112 -0.00444 0.03010 -0.00452 44.54557 -1864.84799 -862.54234 0.01105 0.00000 0.00000 0.00000 + C 0.68118 3.55889 -0.15182 0.00294 -0.03785 -0.00964 -10.17212 1282.24902 -879.40105 0.00377 0.00000 0.00000 0.00000 + C 1.45403 2.56571 10.40713 -0.00705 -0.02812 -0.00768 262.27995 -140.95060 -1695.85375 -0.01850 0.00000 0.00000 0.00000 + C 4.24685 2.52162 10.21851 0.04688 0.04065 -0.00128 396.80524 37.90013 1537.31105 -0.01159 0.00000 0.00000 0.00000 + C 2.13977 3.77920 10.30792 0.01667 -0.00398 -0.00928 -639.66451 -672.90142 -419.45231 0.02430 0.00000 0.00000 0.00000 + C 3.53729 3.77852 10.15928 0.02757 -0.00822 0.00729 543.50642 734.98648 783.20061 -0.01671 0.00000 0.00000 0.00000 + C 2.86645 -0.09226 -0.27228 -0.08214 -0.00562 0.00191 0.63683 -992.40385 -183.73844 -0.00068 0.00000 0.00000 0.00000 + C 5.65069 -0.00138 -0.44901 -0.00181 -0.04015 0.00950 -214.52817 809.09907 98.33582 -0.00500 0.00000 0.00000 0.00000 + C 3.50758 1.13467 -0.26958 0.04070 0.03401 -0.01378 -3.95511 584.15276 -495.93337 0.00102 0.00000 0.00000 0.00000 + C 4.95617 1.23380 -0.32843 -0.04319 -0.06725 -0.01239 -211.84802 132.67026 1623.65338 0.01288 0.00000 0.00000 0.00000 + C 5.70139 0.10933 10.24220 0.00811 -0.01948 -0.00818 905.11901 -101.66559 1679.89302 -0.01674 0.00000 0.00000 0.00000 + C 0.05251 0.08015 10.29553 -0.02090 0.02964 0.01714 509.87166 302.20268 -1478.98247 -0.01503 0.00000 0.00000 0.00000 + C 6.45128 1.33021 10.37492 -0.01994 -0.01077 -0.01288 -115.70673 -14.08900 -1096.32106 0.00406 0.00000 0.00000 0.00000 + C -0.64580 1.35043 10.43294 -0.01184 -0.02708 -0.01467 -154.39649 942.47152 409.59118 -0.00816 0.00000 0.00000 0.00000 + C 2.81823 2.37296 -0.31999 -0.01126 -0.01279 -0.00315 390.10708 -998.97304 -249.93353 0.00413 0.00000 0.00000 0.00000 + C 5.62522 2.40602 -0.36456 0.06301 0.04596 -0.00174 -689.18770 -281.34525 -701.89817 0.01008 0.00000 0.00000 0.00000 + C 3.49728 3.62478 -0.49675 0.04727 -0.02367 0.02069 -958.39505 1115.37823 846.29723 -0.00071 0.00000 0.00000 0.00000 + C 4.96770 3.64330 -0.53669 -0.03506 0.01505 0.01740 163.24525 -581.30836 663.99775 -0.01745 0.00000 0.00000 0.00000 + C 5.71454 2.53914 10.27699 -0.02330 0.00184 -0.00104 1494.99584 -67.38112 250.55670 0.00131 0.00000 0.00000 0.00000 + C 0.01167 2.60026 10.42599 0.03687 -0.04186 -0.00498 109.10374 877.38774 340.72318 0.01613 0.00000 0.00000 0.00000 + C 6.40429 3.76151 10.25284 0.00126 0.03004 0.00320 -328.08079 -1016.55065 -381.86654 0.00083 0.00000 0.00000 0.00000 + C 7.83509 3.77972 10.28819 -0.01288 0.02706 0.00965 740.35533 -375.35428 73.00176 0.00806 0.00000 0.00000 0.00000 +32 +time= 353.000 (fs) Energy= -186.51632 (Hartree) Temperature= 734.147 (Given Temp.= 746.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04369 -0.08990 -0.32110 0.02821 -0.00483 0.00862 -529.99279 222.85909 205.93133 -0.00522 0.00000 0.00000 0.00000 + C 1.34445 -0.16644 -0.12418 0.06558 0.04629 -0.01403 -100.63529 -626.79074 -810.72938 -0.00621 0.00000 0.00000 0.00000 + C 7.78612 1.10760 -0.20847 -0.03257 0.02315 0.00476 -389.74556 319.45914 -486.64540 0.00625 0.00000 0.00000 0.00000 + C 0.64827 1.07276 -0.13042 0.04056 0.00904 -0.00681 -818.32661 503.71956 -316.00113 0.00916 0.00000 0.00000 0.00000 + C 1.47351 0.07851 10.30942 -0.03064 0.00513 -0.00015 1171.78390 -1019.00283 99.57090 0.02401 0.00000 0.00000 0.00000 + C 4.26175 0.10918 10.09232 0.04807 -0.04230 0.02699 -276.07439 320.86725 -15.53511 0.00036 0.00000 0.00000 0.00000 + C 2.15909 1.28744 10.33812 0.01797 0.04174 -0.00744 -708.55223 -2.07322 892.13502 -0.02544 0.00000 0.00000 0.00000 + C 3.61869 1.30404 10.22332 -0.07445 0.01440 0.00309 264.82034 501.96864 5.23887 0.03389 0.00000 0.00000 0.00000 + C 7.09369 2.39415 -0.21753 -0.03932 -0.05835 -0.01776 -550.95297 221.43096 370.64554 -0.00813 0.00000 0.00000 0.00000 + C 1.41066 2.28530 -0.24145 -0.02569 0.03829 0.01582 -474.62653 167.22135 279.50670 -0.01937 0.00000 0.00000 0.00000 + C 7.78283 3.55694 -0.22034 -0.00552 0.05684 -0.00304 27.83314 -1824.18083 -921.76667 0.00959 0.00000 0.00000 0.00000 + C 0.68119 3.57071 -0.16143 -0.00161 -0.05872 -0.00872 1.78425 1181.71196 -961.09845 0.00849 0.00000 0.00000 0.00000 + C 1.45647 2.56304 10.38905 -0.01339 -0.03043 -0.00117 244.62487 -266.48692 -1807.20387 -0.01576 0.00000 0.00000 0.00000 + C 4.25299 2.52373 10.23455 0.04759 0.04337 -0.00429 613.58977 211.62564 1603.35117 -0.01447 0.00000 0.00000 0.00000 + C 2.13379 3.77199 10.30314 0.03452 -0.00154 -0.01013 -598.88897 -721.02417 -478.22458 0.02530 0.00000 0.00000 0.00000 + C 3.54414 3.78587 10.16779 0.01970 -0.01657 0.00731 685.41273 734.37609 850.44484 -0.01814 0.00000 0.00000 0.00000 + C 2.86298 -0.10288 -0.27413 -0.08412 0.02002 0.00429 -346.82907 -1062.32487 -184.20751 -0.00061 0.00000 0.00000 0.00000 + C 5.64837 0.00539 -0.44758 -0.00167 -0.04994 0.01188 -232.14817 676.83177 143.08219 -0.00469 0.00000 0.00000 0.00000 + C 3.50926 1.14222 -0.27535 0.03633 0.01427 -0.01005 168.03990 755.18034 -577.30025 0.00049 0.00000 0.00000 0.00000 + C 4.95212 1.23235 -0.31196 -0.04159 -0.06267 -0.01733 -404.41345 -145.66204 1646.70454 0.01402 0.00000 0.00000 0.00000 + C 5.71120 0.10744 10.25943 -0.00506 -0.02181 -0.01596 981.50148 -188.82861 1723.34086 -0.02137 0.00000 0.00000 0.00000 + C 0.05696 0.08456 10.28078 -0.02111 0.02736 0.02210 445.15726 441.64524 -1475.22978 -0.02067 0.00000 0.00000 0.00000 + C 6.44923 1.32961 10.36290 -0.00879 -0.01276 -0.00613 -205.46205 -60.33204 -1201.80655 0.00800 0.00000 0.00000 0.00000 + C -0.64792 1.35915 10.43661 -0.00680 -0.03368 -0.01864 -211.69461 871.69985 366.56809 -0.01187 0.00000 0.00000 0.00000 + C 2.82184 2.36196 -0.32274 -0.02172 0.00414 -0.00245 360.59455 -1099.54123 -274.87779 0.00318 0.00000 0.00000 0.00000 + C 5.62067 2.40502 -0.37198 0.06364 0.04538 0.00323 -454.67834 -99.99271 -741.89183 0.00988 0.00000 0.00000 0.00000 + C 3.48925 3.63545 -0.48701 0.05902 -0.04875 0.01684 -802.96806 1067.06586 973.14446 0.00343 0.00000 0.00000 0.00000 + C 4.96793 3.63785 -0.52901 -0.03963 0.02593 0.01493 22.51527 -544.67128 768.47654 -0.02025 0.00000 0.00000 0.00000 + C 5.72920 2.53851 10.27957 -0.04144 -0.00238 -0.00210 1465.90433 -62.74899 257.79564 0.00621 0.00000 0.00000 0.00000 + C 0.01437 2.60767 10.42935 0.03815 -0.05062 -0.00681 270.15171 741.08512 335.48845 0.01997 0.00000 0.00000 0.00000 + C 6.40091 3.75214 10.24898 0.01657 0.04227 0.00709 -338.00163 -936.74122 -386.09598 0.00112 0.00000 0.00000 0.00000 + C 7.84229 3.77694 10.28936 -0.02078 0.03773 0.00632 720.27722 -278.34617 117.18912 0.00885 0.00000 0.00000 0.00000 +32 +time= 354.000 (fs) Energy= -186.50737 (Hartree) Temperature= 744.432 (Given Temp.= 745.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03934 -0.08777 -0.31858 0.03097 -0.00989 0.00612 -435.37072 212.83118 251.99773 -0.00895 0.00000 0.00000 0.00000 + C 1.34617 -0.17104 -0.13326 0.06156 0.06168 -0.01288 172.15057 -460.18457 -907.96264 -0.00634 0.00000 0.00000 0.00000 + C 7.78067 1.11193 -0.21336 -0.03183 0.01699 0.00665 -545.73033 432.33332 -489.28161 0.00807 0.00000 0.00000 0.00000 + C 0.64142 1.07842 -0.13402 0.04489 0.00436 -0.00707 -684.91913 565.49079 -359.61483 0.00527 0.00000 0.00000 0.00000 + C 1.48448 0.06806 10.31046 -0.04426 0.01666 -0.00139 1096.86066 -1044.88285 103.53715 0.02523 0.00000 0.00000 0.00000 + C 4.26089 0.11075 10.09330 0.05346 -0.03709 0.03048 -85.59179 156.85833 97.89908 0.00048 0.00000 0.00000 0.00000 + C 2.15243 1.28919 10.34714 0.02898 0.03557 -0.01246 -665.62112 174.44196 902.27498 -0.02602 0.00000 0.00000 0.00000 + C 3.61831 1.30991 10.22351 -0.07287 0.01351 0.00549 -37.83673 586.31516 18.53481 0.03148 0.00000 0.00000 0.00000 + C 7.08626 2.39400 -0.21440 -0.03869 -0.06395 -0.02047 -743.04424 -15.11701 312.78930 -0.00376 0.00000 0.00000 0.00000 + C 1.40461 2.28867 -0.23786 -0.01857 0.03544 0.01244 -605.49733 337.04100 359.44358 -0.02103 0.00000 0.00000 0.00000 + C 7.78289 3.54025 -0.23011 -0.00585 0.07935 -0.00144 5.77781 -1668.84118 -977.69072 0.00746 0.00000 0.00000 0.00000 + C 0.68115 3.58059 -0.17186 -0.00642 -0.07544 -0.00745 -4.96110 988.44523 -1042.88201 0.01281 0.00000 0.00000 0.00000 + C 1.45847 2.55897 10.37009 -0.01865 -0.03060 0.00510 199.39775 -407.67475 -1896.56167 -0.01209 0.00000 0.00000 0.00000 + C 4.26143 2.52778 10.25115 0.04492 0.04226 -0.00740 843.58782 404.99316 1660.02093 -0.01682 0.00000 0.00000 0.00000 + C 2.12898 3.76438 10.29771 0.05046 0.00102 -0.01051 -480.77779 -761.19885 -543.44341 0.02518 0.00000 0.00000 0.00000 + C 3.55215 3.79285 10.17700 0.01202 -0.02448 0.00708 800.76542 698.54929 921.03340 -0.01819 0.00000 0.00000 0.00000 + C 2.85579 -0.11315 -0.27587 -0.08221 0.04472 0.00599 -718.95325 -1027.21074 -174.69647 -0.00098 0.00000 0.00000 0.00000 + C 5.64587 0.01036 -0.44558 -0.00174 -0.05792 0.01423 -250.06583 497.12589 199.99633 -0.00384 0.00000 0.00000 0.00000 + C 3.51255 1.15073 -0.28182 0.02915 -0.00744 -0.00599 329.58918 850.81090 -646.79334 0.00108 0.00000 0.00000 0.00000 + C 4.94613 1.22817 -0.29546 -0.03470 -0.05235 -0.02259 -599.24472 -417.61591 1650.21366 0.01388 0.00000 0.00000 0.00000 + C 5.72126 0.10454 10.27679 -0.01749 -0.02293 -0.02349 1005.93712 -289.91843 1736.25543 -0.02484 0.00000 0.00000 0.00000 + C 0.06073 0.09034 10.26627 -0.02065 0.02326 0.02688 376.62184 578.01398 -1450.64564 -0.02520 0.00000 0.00000 0.00000 + C 6.44671 1.32844 10.35006 0.00229 -0.01434 0.00051 -252.25897 -117.12519 -1283.90027 0.01110 0.00000 0.00000 0.00000 + C -0.65042 1.36685 10.43966 -0.00188 -0.03870 -0.02249 -250.33110 769.89051 304.76139 -0.01489 0.00000 0.00000 0.00000 + C 2.82469 2.35063 -0.32572 -0.03139 0.02260 -0.00149 285.52728 -1133.34530 -298.09907 0.00224 0.00000 0.00000 0.00000 + C 5.61860 2.40590 -0.37961 0.05882 0.03880 0.00839 -206.62880 87.35985 -762.89819 0.00846 0.00000 0.00000 0.00000 + C 3.48335 3.64456 -0.47612 0.06746 -0.07192 0.01311 -590.73562 910.60860 1089.77908 0.00724 0.00000 0.00000 0.00000 + C 4.96649 3.63325 -0.52033 -0.04162 0.03507 0.01247 -144.11996 -460.39371 867.50253 -0.02160 0.00000 0.00000 0.00000 + C 5.74279 2.53775 10.28218 -0.05753 -0.00636 -0.00285 1359.00462 -75.73635 260.90774 0.01113 0.00000 0.00000 0.00000 + C 0.01881 2.61329 10.43257 0.03646 -0.05649 -0.00891 444.19130 561.50071 322.30061 0.02278 0.00000 0.00000 0.00000 + C 6.39807 3.74412 10.24524 0.03134 0.05311 0.01092 -283.69346 -801.63757 -374.15542 0.00185 0.00000 0.00000 0.00000 + C 7.84895 3.77562 10.29085 -0.02651 0.04556 0.00305 665.97062 -131.72746 149.37758 0.00883 0.00000 0.00000 0.00000 +32 +time= 355.000 (fs) Energy= -186.49972 (Hartree) Temperature= 756.431 (Given Temp.= 744.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03609 -0.08596 -0.31568 0.03193 -0.01415 0.00335 -324.66036 180.91717 289.68423 -0.01208 0.00000 0.00000 0.00000 + C 1.35058 -0.17324 -0.14331 0.05346 0.07190 -0.01160 440.69809 -220.71838 -1004.92486 -0.00615 0.00000 0.00000 0.00000 + C 7.77361 1.11717 -0.21820 -0.02805 0.00938 0.00853 -705.90064 524.41379 -484.03793 0.00948 0.00000 0.00000 0.00000 + C 0.63615 1.08452 -0.13808 0.04602 0.00058 -0.00731 -526.99519 610.36798 -406.33373 0.00131 0.00000 0.00000 0.00000 + C 1.49409 0.05783 10.31148 -0.05495 0.02827 -0.00268 960.86432 -1023.27176 102.48673 0.02510 0.00000 0.00000 0.00000 + C 4.26226 0.11082 10.09561 0.05470 -0.02823 0.03381 136.63202 7.26160 231.45018 0.00006 0.00000 0.00000 0.00000 + C 2.14669 1.29252 10.35606 0.03791 0.02626 -0.01726 -574.13348 333.11302 891.75308 -0.02515 0.00000 0.00000 0.00000 + C 3.61483 1.31662 10.22393 -0.06526 0.01161 0.00776 -347.92716 670.89393 42.63067 0.02700 0.00000 0.00000 0.00000 + C 7.07684 2.39113 -0.21199 -0.03484 -0.06332 -0.02282 -941.47197 -286.41818 240.78516 0.00112 0.00000 0.00000 0.00000 + C 1.39748 2.29370 -0.23357 -0.01088 0.03096 0.00868 -712.37909 502.75296 428.89819 -0.02154 0.00000 0.00000 0.00000 + C 7.78270 3.52614 -0.24041 -0.00649 0.09560 0.00027 -18.71766 -1411.12931 -1029.48933 0.00454 0.00000 0.00000 0.00000 + C 0.68082 3.58775 -0.18309 -0.01030 -0.08568 -0.00587 -32.36338 715.46152 -1123.16393 0.01614 0.00000 0.00000 0.00000 + C 1.45976 2.55340 10.35045 -0.02223 -0.02812 0.01106 129.81217 -556.23101 -1963.64825 -0.00755 0.00000 0.00000 0.00000 + C 4.27216 2.53381 10.26821 0.03879 0.03728 -0.01064 1073.10437 602.73852 1706.33443 -0.01844 0.00000 0.00000 0.00000 + C 2.12608 3.75645 10.29157 0.06284 0.00377 -0.01039 -289.73714 -792.49129 -613.31674 0.02376 0.00000 0.00000 0.00000 + C 3.56104 3.79913 10.18694 0.00517 -0.03137 0.00654 889.06967 627.63753 994.04409 -0.01669 0.00000 0.00000 0.00000 + C 2.84479 -0.12201 -0.27745 -0.07499 0.06432 0.00646 -1100.41360 -886.03922 -157.50723 -0.00180 0.00000 0.00000 0.00000 + C 5.64318 0.01311 -0.44288 -0.00202 -0.06357 0.01651 -269.11049 275.27668 269.55004 -0.00255 0.00000 0.00000 0.00000 + C 3.51724 1.15932 -0.28884 0.01914 -0.02884 -0.00182 468.36118 859.11472 -702.40271 0.00299 0.00000 0.00000 0.00000 + C 4.93839 1.22158 -0.27914 -0.02284 -0.03784 -0.02810 -774.07347 -658.66395 1631.78372 0.01262 0.00000 0.00000 0.00000 + C 5.73105 0.10053 10.29397 -0.02839 -0.02249 -0.03053 978.98378 -400.51853 1718.03694 -0.02690 0.00000 0.00000 0.00000 + C 0.06379 0.09738 10.25222 -0.01971 0.01760 0.03133 306.85561 703.43143 -1404.76726 -0.02827 0.00000 0.00000 0.00000 + C 6.44416 1.32661 10.33664 0.01235 -0.01536 0.00688 -254.33776 -183.27516 -1341.78012 0.01323 0.00000 0.00000 0.00000 + C 7.86688 1.37327 10.44189 0.00285 -0.04206 -0.02612 -269.99683 642.12616 223.83484 -0.01692 0.00000 0.00000 0.00000 + C 2.82635 2.33972 -0.32890 -0.03927 0.04099 -0.00025 166.06148 -1090.71895 -318.34866 0.00141 0.00000 0.00000 0.00000 + C 5.61893 2.40845 -0.38724 0.04896 0.02744 0.01378 32.60544 255.59435 -763.07688 0.00601 0.00000 0.00000 0.00000 + C 3.48002 3.65104 -0.46415 0.07092 -0.08949 0.01002 -332.89748 648.85247 1196.18602 0.00985 0.00000 0.00000 0.00000 + C 4.96322 3.62991 -0.51073 -0.04094 0.04168 0.01014 -326.93456 -333.54561 960.83622 -0.02137 0.00000 0.00000 0.00000 + C 5.75458 2.53669 10.28479 -0.07007 -0.00934 -0.00325 1179.13970 -106.17457 261.03311 0.01569 0.00000 0.00000 0.00000 + C 0.02501 2.61678 10.43557 0.03130 -0.05849 -0.01136 619.25687 348.74626 299.67161 0.02425 0.00000 0.00000 0.00000 + C 6.39643 3.73798 10.24178 0.04421 0.06119 0.01457 -164.32922 -614.40135 -345.45163 0.00290 0.00000 0.00000 0.00000 + C 7.85480 3.77617 10.29254 -0.02939 0.04948 0.00000 584.93477 54.89717 169.25000 0.00792 0.00000 0.00000 0.00000 +32 +time= 356.000 (fs) Energy= -186.49515 (Hartree) Temperature= 785.474 (Given Temp.= 743.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03404 -0.08466 -0.31250 0.03111 -0.01769 0.00043 -204.69218 129.51485 317.40573 -0.01442 0.00000 0.00000 0.00000 + C 1.35745 -0.17251 -0.15432 0.04014 0.07550 -0.01026 687.48594 73.21715 -1100.85867 -0.00545 0.00000 0.00000 0.00000 + C 7.76503 1.12306 -0.22291 -0.02130 0.00063 0.01031 -857.53101 588.58581 -470.47680 0.01062 0.00000 0.00000 0.00000 + C 0.63258 1.09094 -0.14264 0.04397 -0.00225 -0.00757 -356.86944 641.30770 -456.19273 -0.00256 0.00000 0.00000 0.00000 + C 1.50182 0.04831 10.31244 -0.06182 0.03865 -0.00400 773.22476 -951.43332 95.99482 0.02363 0.00000 0.00000 0.00000 + C 4.26600 0.10970 10.09947 0.05192 -0.01684 0.03680 374.46058 -111.84529 385.33071 -0.00092 0.00000 0.00000 0.00000 + C 2.14229 1.29712 10.36467 0.04449 0.01435 -0.02177 -440.50198 459.76008 860.37064 -0.02287 0.00000 0.00000 0.00000 + C 3.60843 1.32413 10.22471 -0.05219 0.00879 0.00994 -640.27683 751.33824 77.47624 0.02077 0.00000 0.00000 0.00000 + C 7.06551 2.38546 -0.21044 -0.02716 -0.05569 -0.02485 -1132.82189 -567.70686 155.51258 0.00628 0.00000 0.00000 0.00000 + C 1.38957 2.30027 -0.22871 -0.00307 0.02501 0.00461 -791.66132 657.22099 485.67328 -0.02049 0.00000 0.00000 0.00000 + C 7.78223 3.51541 -0.25117 -0.00829 0.10448 0.00216 -47.03520 -1072.49608 -1076.33223 0.00070 0.00000 0.00000 0.00000 + C 0.68005 3.59161 -0.19510 -0.01238 -0.08786 -0.00388 -77.44782 386.35915 -1200.38239 0.01803 0.00000 0.00000 0.00000 + C 1.46018 2.54639 10.33037 -0.02356 -0.02265 0.01666 41.80851 -701.17993 -2008.47894 -0.00223 0.00000 0.00000 0.00000 + C 4.28503 2.54170 10.28562 0.02934 0.02889 -0.01410 1287.32839 788.62733 1741.00481 -0.01908 0.00000 0.00000 0.00000 + C 2.12571 3.74832 10.28472 0.07055 0.00693 -0.00976 -37.38144 -813.52517 -685.85818 0.02098 0.00000 0.00000 0.00000 + C 3.57056 3.80437 10.19762 -0.00041 -0.03674 0.00573 952.46354 524.19510 1068.15997 -0.01364 0.00000 0.00000 0.00000 + C 2.83010 -0.12856 -0.27882 -0.06066 0.07559 0.00544 -1469.03187 -655.24108 -137.46378 -0.00292 0.00000 0.00000 0.00000 + C 5.64027 0.01331 -0.43936 -0.00246 -0.06643 0.01872 -290.21613 19.15921 352.01311 -0.00107 0.00000 0.00000 0.00000 + C 3.52295 1.16709 -0.29627 0.00601 -0.04764 0.00223 571.20931 777.20497 -742.83794 0.00621 0.00000 0.00000 0.00000 + C 4.92932 1.21309 -0.26325 -0.00698 -0.02137 -0.03374 -906.84270 -849.50130 1589.10065 0.01053 0.00000 0.00000 0.00000 + C 5.74010 0.09539 10.31066 -0.03726 -0.02017 -0.03686 904.57751 -514.37718 1669.07792 -0.02748 0.00000 0.00000 0.00000 + C 0.06617 0.10548 10.23885 -0.01842 0.01072 0.03536 237.81294 810.71452 -1337.74076 -0.02965 0.00000 0.00000 0.00000 + C 6.44202 1.32404 10.32289 0.02044 -0.01562 0.01292 -213.96067 -256.82603 -1375.27135 0.01433 0.00000 0.00000 0.00000 + C 7.86417 1.37821 10.44313 0.00736 -0.04369 -0.02941 -270.51000 494.13365 123.80169 -0.01779 0.00000 0.00000 0.00000 + C 2.82643 2.33004 -0.33224 -0.04427 0.05750 0.00131 7.65689 -968.18056 -334.23959 0.00070 0.00000 0.00000 0.00000 + C 5.62134 2.41229 -0.39465 0.03479 0.01339 0.01929 241.26956 383.62724 -740.35990 0.00289 0.00000 0.00000 0.00000 + C 3.47953 3.65405 -0.45121 0.06784 -0.09826 0.00785 -48.36193 300.51777 1294.43917 0.01057 0.00000 0.00000 0.00000 + C 4.95806 3.62819 -0.50024 -0.03750 0.04503 0.00800 -515.41004 -172.75368 1048.64398 -0.01960 0.00000 0.00000 0.00000 + C 5.76396 2.53518 10.28738 -0.07775 -0.01050 -0.00336 937.69798 -150.63448 259.52188 0.01944 0.00000 0.00000 0.00000 + C 0.03281 2.61795 10.43822 0.02254 -0.05614 -0.01417 780.58492 117.56794 265.62823 0.02421 0.00000 0.00000 0.00000 + C 6.39658 3.73414 10.23878 0.05397 0.06515 0.01797 15.06167 -384.17253 -299.87002 0.00412 0.00000 0.00000 0.00000 + C 7.85968 3.77884 10.29432 -0.02906 0.04888 -0.00267 487.90998 266.82180 177.20787 0.00616 0.00000 0.00000 0.00000 +32 +time= 357.000 (fs) Energy= -186.49395 (Hartree) Temperature= 840.454 (Given Temp.= 742.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03322 -0.08406 -0.30916 0.02867 -0.02066 -0.00245 -82.55373 60.69163 334.00932 -0.01585 0.00000 0.00000 0.00000 + C 1.36635 -0.16855 -0.16627 0.02091 0.07225 -0.00882 889.09393 395.98531 -1195.10719 -0.00410 0.00000 0.00000 0.00000 + C 7.75516 1.12924 -0.22739 -0.01193 -0.00899 0.01183 -987.30831 618.49871 -448.56976 0.01153 0.00000 0.00000 0.00000 + C 0.63071 1.09755 -0.14774 0.03913 -0.00416 -0.00776 -187.35275 661.48765 -509.24159 -0.00638 0.00000 0.00000 0.00000 + C 1.50730 0.04000 10.31328 -0.06435 0.04654 -0.00532 547.51394 -831.95747 83.61225 0.02092 0.00000 0.00000 0.00000 + C 4.27212 0.10782 10.10506 0.04555 -0.00437 0.03924 611.43252 -188.24538 558.91196 -0.00244 0.00000 0.00000 0.00000 + C 2.13956 1.30253 10.37275 0.04842 0.00078 -0.02583 -272.67220 541.75496 808.17967 -0.01932 0.00000 0.00000 0.00000 + C 3.59952 1.33236 10.22594 -0.03455 0.00518 0.01215 -890.66525 823.30400 123.21314 0.01332 0.00000 0.00000 0.00000 + C 7.05251 2.37716 -0.20986 -0.01570 -0.04146 -0.02654 -1300.10504 -829.54057 57.66072 0.01153 0.00000 0.00000 0.00000 + C 1.38116 2.30820 -0.22344 0.00449 0.01776 0.00029 -841.27150 793.42718 527.71437 -0.01759 0.00000 0.00000 0.00000 + C 7.78139 3.50861 -0.26234 -0.01146 0.10591 0.00429 -84.27813 -680.13710 -1116.90001 -0.00409 0.00000 0.00000 0.00000 + C 0.67871 3.59194 -0.20782 -0.01247 -0.08145 -0.00164 -133.40838 32.57986 -1272.23952 0.01825 0.00000 0.00000 0.00000 + C 1.45962 2.53810 10.31006 -0.02225 -0.01421 0.02191 -55.92149 -829.42995 -2030.86799 0.00364 0.00000 0.00000 0.00000 + C 4.29974 2.55117 10.30324 0.01692 0.01791 -0.01763 1471.01825 947.32713 1762.00187 -0.01856 0.00000 0.00000 0.00000 + C 2.12830 3.74010 10.27713 0.07283 0.01068 -0.00863 259.32441 -821.83861 -758.80042 0.01680 0.00000 0.00000 0.00000 + C 3.58051 3.80830 10.20904 -0.00459 -0.04000 0.00468 994.79789 393.04069 1141.92826 -0.00923 0.00000 0.00000 0.00000 + C 2.81216 -0.13222 -0.28003 -0.03784 0.07724 0.00297 -1793.61612 -365.77930 -120.73900 -0.00394 0.00000 0.00000 0.00000 + C 5.63713 0.01070 -0.43489 -0.00295 -0.06619 0.02087 -314.05417 -260.94455 447.59319 0.00034 0.00000 0.00000 0.00000 + C 3.52918 1.17321 -0.30395 -0.01031 -0.06183 0.00584 623.08675 611.63908 -767.69801 0.01032 0.00000 0.00000 0.00000 + C 4.91954 1.20330 -0.24805 0.01131 -0.00523 -0.03916 -978.32303 -979.21897 1520.01395 0.00792 0.00000 0.00000 0.00000 + C 5.74799 0.08916 10.32657 -0.04358 -0.01577 -0.04226 788.83461 -623.50294 1590.47039 -0.02659 0.00000 0.00000 0.00000 + C 0.06788 0.11442 10.22635 -0.01685 0.00289 0.03895 170.88989 893.57944 -1249.98582 -0.02925 0.00000 0.00000 0.00000 + C 6.44065 1.32069 10.30905 0.02591 -0.01497 0.01857 -137.39604 -334.76711 -1384.18717 0.01435 0.00000 0.00000 0.00000 + C 7.86165 1.38153 10.44318 0.01148 -0.04354 -0.03227 -251.86859 332.19347 5.21966 -0.01741 0.00000 0.00000 0.00000 + C 2.82464 2.32234 -0.33568 -0.04533 0.07012 0.00320 -179.23156 -769.73560 -344.07019 -0.00004 0.00000 0.00000 0.00000 + C 5.62534 2.41687 -0.40157 0.01736 -0.00110 0.02462 399.61638 458.01529 -692.95097 -0.00049 0.00000 0.00000 0.00000 + C 3.48190 3.65304 -0.43733 0.05720 -0.09686 0.00658 236.36938 -101.22961 1387.64613 0.00909 0.00000 0.00000 0.00000 + C 4.95108 3.62828 -0.48893 -0.03122 0.04456 0.00609 -697.89592 9.73848 1131.10061 -0.01650 0.00000 0.00000 0.00000 + C 5.77048 2.53316 10.28996 -0.07943 -0.00926 -0.00326 652.22539 -202.01867 257.41986 0.02206 0.00000 0.00000 0.00000 + C 0.04193 2.61681 10.44040 0.01061 -0.04973 -0.01728 912.07973 -114.49218 218.07136 0.02269 0.00000 0.00000 0.00000 + C 6.39902 3.73287 10.23641 0.05967 0.06400 0.02104 244.06472 -126.35234 -237.62615 0.00531 0.00000 0.00000 0.00000 + C 7.86355 3.78370 10.29606 -0.02565 0.04389 -0.00485 387.57442 485.92747 174.21707 0.00372 0.00000 0.00000 0.00000 +32 +time= 358.000 (fs) Energy= -186.49446 (Hartree) Temperature= 918.027 (Given Temp.= 741.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03357 -0.08430 -0.30578 0.02475 -0.02307 -0.00522 34.94516 -23.91688 338.86634 -0.01640 0.00000 0.00000 0.00000 + C 1.37652 -0.16136 -0.17914 -0.00409 0.06312 -0.00728 1017.82574 719.42399 -1286.51672 -0.00193 0.00000 0.00000 0.00000 + C 7.74433 1.13533 -0.23158 -0.00054 -0.01906 0.01301 -1082.51812 608.52173 -418.81094 0.01216 0.00000 0.00000 0.00000 + C 0.63040 1.10429 -0.15339 0.03201 -0.00529 -0.00785 -30.37983 673.88055 -565.06209 -0.01031 0.00000 0.00000 0.00000 + C 1.51030 0.03327 10.31393 -0.06233 0.05110 -0.00668 300.22318 -672.87634 64.99315 0.01712 0.00000 0.00000 0.00000 + C 4.28043 0.10567 10.11256 0.03609 0.00751 0.04103 831.73554 -215.24277 750.23825 -0.00443 0.00000 0.00000 0.00000 + C 2.13876 1.30823 10.38010 0.04941 -0.01325 -0.02929 -80.30898 569.62294 735.68831 -0.01470 0.00000 0.00000 0.00000 + C 3.58875 1.34119 10.22774 -0.01348 0.00089 0.01439 -1077.14141 882.51850 180.22744 0.00523 0.00000 0.00000 0.00000 + C 7.03826 2.36674 -0.21038 -0.00126 -0.02212 -0.02782 -1425.42780 -1042.42445 -51.85925 0.01678 0.00000 0.00000 0.00000 + C 1.37255 2.31725 -0.21791 0.01160 0.00932 -0.00406 -860.42417 904.48283 552.94536 -0.01281 0.00000 0.00000 0.00000 + C 7.78002 3.50598 -0.27383 -0.01547 0.10074 0.00664 -136.53745 -263.15937 -1149.29807 -0.00961 0.00000 0.00000 0.00000 + C 0.67679 3.58883 -0.22119 -0.01119 -0.06720 0.00073 -192.20216 -310.30395 -1336.78679 0.01679 0.00000 0.00000 0.00000 + C 1.45810 2.52883 10.28976 -0.01813 -0.00340 0.02669 -152.52351 -927.11464 -2030.20389 0.00975 0.00000 0.00000 0.00000 + C 4.31583 2.56183 10.32091 0.00201 0.00537 -0.02107 1609.22313 1066.00900 1767.40056 -0.01678 0.00000 0.00000 0.00000 + C 2.13409 3.73196 10.26883 0.06954 0.01513 -0.00706 579.03053 -813.93723 -829.62255 0.01136 0.00000 0.00000 0.00000 + C 3.59072 3.81072 10.22117 -0.00730 -0.04063 0.00332 1020.50289 241.75465 1213.56954 -0.00387 0.00000 0.00000 0.00000 + C 2.79182 -0.13278 -0.28117 -0.00642 0.07036 -0.00039 -2034.90724 -55.75655 -113.57862 -0.00431 0.00000 0.00000 0.00000 + C 5.63373 0.00517 -0.42932 -0.00321 -0.06258 0.02292 -340.75578 -552.63847 556.21333 0.00150 0.00000 0.00000 0.00000 + C 3.53526 1.17699 -0.31172 -0.02925 -0.07006 0.00895 607.72389 377.93764 -777.72028 0.01450 0.00000 0.00000 0.00000 + C 4.90979 1.19284 -0.23382 0.03013 0.00879 -0.04409 -974.83712 -1045.71926 1423.39633 0.00507 0.00000 0.00000 0.00000 + C 5.75439 0.08197 10.34141 -0.04709 -0.00922 -0.04672 640.33771 -718.43870 1483.97553 -0.02432 0.00000 0.00000 0.00000 + C 0.06895 0.12388 10.21493 -0.01503 -0.00553 0.04199 107.37061 946.30384 -1141.88293 -0.02712 0.00000 0.00000 0.00000 + C 6.44031 1.31656 10.29537 0.02837 -0.01329 0.02385 -34.05554 -413.20819 -1368.34648 0.01328 0.00000 0.00000 0.00000 + C 7.85951 1.38316 10.44188 0.01511 -0.04171 -0.03455 -214.72935 163.16692 -130.90044 -0.01585 0.00000 0.00000 0.00000 + C 2.82085 2.31726 -0.33914 -0.04188 0.07736 0.00547 -379.03674 -508.11665 -346.04457 -0.00102 0.00000 0.00000 0.00000 + C 5.63025 2.42161 -0.40778 -0.00225 -0.01417 0.02937 491.14011 474.11940 -620.19873 -0.00374 0.00000 0.00000 0.00000 + C 3.48679 3.64788 -0.42255 0.03927 -0.08611 0.00566 488.91690 -515.34510 1478.43073 0.00568 0.00000 0.00000 0.00000 + C 4.94247 3.63027 -0.47685 -0.02225 0.03997 0.00430 -861.55687 198.60682 1208.19020 -0.01236 0.00000 0.00000 0.00000 + C 5.77394 2.53066 10.29251 -0.07452 -0.00564 -0.00314 345.93137 -250.31043 255.37349 0.02335 0.00000 0.00000 0.00000 + C 0.05192 2.61351 10.44195 -0.00358 -0.04006 -0.02047 998.29979 -329.94100 154.96676 0.01983 0.00000 0.00000 0.00000 + C 6.40410 3.73426 10.23481 0.06081 0.05746 0.02375 507.44187 138.55471 -159.34348 0.00628 0.00000 0.00000 0.00000 + C 7.86652 3.79063 10.29768 -0.01975 0.03533 -0.00661 296.69365 693.54645 161.70054 0.00087 0.00000 0.00000 0.00000 +32 +time= 359.000 (fs) Energy= -186.49384 (Hartree) Temperature= 1002.155 (Given Temp.= 740.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03498 -0.08552 -0.30246 0.01950 -0.02481 -0.00782 141.01017 -122.42666 331.64070 -0.01618 0.00000 0.00000 0.00000 + C 1.38697 -0.15118 -0.19287 -0.03380 0.04994 -0.00556 1044.95200 1017.45924 -1373.38483 0.00105 0.00000 0.00000 0.00000 + C 7.73301 1.14087 -0.23540 0.01208 -0.02897 0.01377 -1132.05603 554.55733 -382.10538 0.01235 0.00000 0.00000 0.00000 + C 0.63144 1.11110 -0.15962 0.02320 -0.00583 -0.00780 103.52397 680.91359 -622.86175 -0.01445 0.00000 0.00000 0.00000 + C 1.51080 0.02840 10.31433 -0.05600 0.05194 -0.00809 49.98529 -486.34650 39.64253 0.01245 0.00000 0.00000 0.00000 + C 4.29064 0.10374 10.12212 0.02418 0.01743 0.04201 1020.50015 -192.93472 956.35911 -0.00683 0.00000 0.00000 0.00000 + C 2.14001 1.31362 10.38654 0.04710 -0.02646 -0.03206 124.92253 538.51188 644.08543 -0.00925 0.00000 0.00000 0.00000 + C 3.57694 1.35043 10.23023 0.00976 -0.00398 0.01669 -1181.10781 924.77397 248.91992 -0.00284 0.00000 0.00000 0.00000 + C 7.02333 2.35492 -0.21210 0.01479 0.00005 -0.02864 -1492.97321 -1181.38075 -171.61347 0.02190 0.00000 0.00000 0.00000 + C 1.36406 2.32708 -0.21231 0.01821 -0.00015 -0.00832 -848.96673 983.30579 559.95760 -0.00645 0.00000 0.00000 0.00000 + C 7.77794 3.50749 -0.28555 -0.01937 0.09039 0.00918 -207.88034 150.94072 -1171.35711 -0.01542 0.00000 0.00000 0.00000 + C 0.67431 3.58276 -0.23511 -0.00976 -0.04691 0.00307 -247.89612 -607.73758 -1392.01669 0.01392 0.00000 0.00000 0.00000 + C 1.45574 2.51901 10.26970 -0.01134 0.00872 0.03073 -235.76976 -981.95883 -2006.03071 0.01565 0.00000 0.00000 0.00000 + C 4.33271 2.57318 10.33847 -0.01465 -0.00762 -0.02418 1687.94897 1135.19532 1755.52795 -0.01370 0.00000 0.00000 0.00000 + C 2.14307 3.72411 10.25987 0.06096 0.02017 -0.00507 898.06784 -785.52817 -895.62770 0.00503 0.00000 0.00000 0.00000 + C 3.60106 3.81152 10.23398 -0.00866 -0.03828 0.00173 1034.19859 80.65740 1280.59677 0.00188 0.00000 0.00000 0.00000 + C 2.77031 -0.13039 -0.28237 0.03189 0.05786 -0.00388 -2150.82957 239.07570 -120.15212 -0.00358 0.00000 0.00000 0.00000 + C 5.63003 -0.00324 -0.42255 -0.00291 -0.05551 0.02481 -369.21372 -841.15226 677.34017 0.00238 0.00000 0.00000 0.00000 + C 3.54036 1.17797 -0.31946 -0.04918 -0.07185 0.01148 510.66650 98.44383 -773.82277 0.01772 0.00000 0.00000 0.00000 + C 4.90089 1.18230 -0.22083 0.04709 0.01968 -0.04834 -890.11827 -1054.23275 1299.28220 0.00206 0.00000 0.00000 0.00000 + C 5.75908 0.07408 10.35492 -0.04753 -0.00077 -0.05023 469.33379 -788.77268 1351.38312 -0.02076 0.00000 0.00000 0.00000 + C 0.06944 0.13352 10.20478 -0.01282 -0.01415 0.04433 48.55150 964.24421 -1014.30698 -0.02345 0.00000 0.00000 0.00000 + C 6.44115 1.31168 10.28209 0.02766 -0.01050 0.02876 84.29146 -487.41181 -1327.27696 0.01112 0.00000 0.00000 0.00000 + C 7.85790 1.38311 10.43905 0.01797 -0.03819 -0.03615 -160.27430 -5.94417 -282.54425 -0.01330 0.00000 0.00000 0.00000 + C 2.81512 2.31523 -0.34253 -0.03401 0.07831 0.00796 -572.53016 -203.45778 -338.01658 -0.00237 0.00000 0.00000 0.00000 + C 5.63528 2.42596 -0.41301 -0.02279 -0.02486 0.03329 503.04929 434.94388 -523.15261 -0.00653 0.00000 0.00000 0.00000 + C 3.49355 3.63887 -0.40688 0.01582 -0.06868 0.00459 676.14795 -901.63903 1566.89894 0.00111 0.00000 0.00000 0.00000 + C 4.93254 3.63403 -0.46405 -0.01079 0.03125 0.00261 -993.16141 376.14870 1279.13202 -0.00751 0.00000 0.00000 0.00000 + C 5.77440 2.52781 10.29504 -0.06291 -0.00030 -0.00311 46.20574 -285.05995 253.30200 0.02324 0.00000 0.00000 0.00000 + C 0.06218 2.60837 10.44271 -0.01879 -0.02831 -0.02354 1026.73432 -513.58123 75.27345 0.01586 0.00000 0.00000 0.00000 + C 6.41196 3.73813 10.23416 0.05726 0.04610 0.02599 786.50301 387.32700 -65.94256 0.00691 0.00000 0.00000 0.00000 + C 7.86878 3.79936 10.29908 -0.01213 0.02426 -0.00796 226.18438 873.06633 140.87057 -0.00202 0.00000 0.00000 0.00000 +32 +time= 360.000 (fs) Energy= -186.48946 (Hartree) Temperature= 1071.064 (Given Temp.= 739.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03727 -0.08784 -0.29934 0.01309 -0.02558 -0.01008 229.09393 -232.15417 312.27157 -0.01524 0.00000 0.00000 0.00000 + C 1.39643 -0.13848 -0.20741 -0.06571 0.03465 -0.00383 945.32419 1270.07629 -1453.40596 0.00453 0.00000 0.00000 0.00000 + C 7.72174 1.14542 -0.23880 0.02501 -0.03794 0.01402 -1127.67374 455.15764 -339.74251 0.01192 0.00000 0.00000 0.00000 + C 0.63350 1.11794 -0.16643 0.01335 -0.00594 -0.00761 205.65695 684.33723 -681.44427 -0.01865 0.00000 0.00000 0.00000 + C 1.50896 0.02553 10.31440 -0.04584 0.04940 -0.00954 -184.27044 -287.17875 7.08569 0.00720 0.00000 0.00000 0.00000 + C 4.30228 0.10247 10.13385 0.01053 0.02451 0.04209 1164.52878 -127.32549 1172.94378 -0.00956 0.00000 0.00000 0.00000 + C 2.14329 1.31811 10.39190 0.04130 -0.03755 -0.03412 328.82085 449.04044 535.26131 -0.00333 0.00000 0.00000 0.00000 + C 3.56505 1.35989 10.23353 0.03377 -0.00932 0.01889 -1188.55545 946.03053 329.54852 -0.01020 0.00000 0.00000 0.00000 + C 7.00841 2.34263 -0.21509 0.03081 0.02263 -0.02888 -1492.03071 -1229.77138 -299.56701 0.02662 0.00000 0.00000 0.00000 + C 1.35599 2.33731 -0.20683 0.02431 -0.01033 -0.01238 -807.06808 1023.13182 547.86461 0.00087 0.00000 0.00000 0.00000 + C 7.77496 3.51287 -0.29735 -0.02209 0.07621 0.01167 -298.18976 538.56819 -1180.85672 -0.02101 0.00000 0.00000 0.00000 + C 0.67132 3.57445 -0.24947 -0.00933 -0.02255 0.00524 -299.27024 -830.67511 -1436.39234 0.01022 0.00000 0.00000 0.00000 + C 1.45281 2.50915 10.25011 -0.00222 0.02089 0.03407 -293.33027 -985.57439 -1958.97445 0.02084 0.00000 0.00000 0.00000 + C 4.34967 2.58468 10.35573 -0.03229 -0.02023 -0.02686 1695.60793 1149.77991 1725.71072 -0.00941 0.00000 0.00000 0.00000 + C 2.15499 3.71678 10.25034 0.04789 0.02548 -0.00277 1192.25854 -732.75221 -953.91758 -0.00174 0.00000 0.00000 0.00000 + C 3.61146 3.81075 10.24738 -0.00889 -0.03291 -0.00014 1040.20124 -77.55325 1340.59223 0.00743 0.00000 0.00000 0.00000 + C 2.74926 -0.12546 -0.28378 0.07334 0.04297 -0.00678 -2104.80542 493.06615 -141.51667 -0.00164 0.00000 0.00000 0.00000 + C 5.62607 -0.01434 -0.41445 -0.00180 -0.04514 0.02640 -396.70076 -1110.00887 809.86393 0.00298 0.00000 0.00000 0.00000 + C 3.54361 1.17597 -0.32704 -0.06743 -0.06779 0.01358 324.17841 -200.67813 -757.25999 0.01920 0.00000 0.00000 0.00000 + C 4.89361 1.17215 -0.20934 0.05990 0.02720 -0.05172 -728.05051 -1014.55957 1148.76414 -0.00123 0.00000 0.00000 0.00000 + C 5.76197 0.06584 10.36687 -0.04483 0.00909 -0.05278 288.08608 -824.47669 1195.02675 -0.01605 0.00000 0.00000 0.00000 + C 0.06940 0.14297 10.19609 -0.01017 -0.02268 0.04588 -3.53602 944.21497 -869.04772 -0.01857 0.00000 0.00000 0.00000 + C 6.44320 1.30617 10.26949 0.02402 -0.00670 0.03314 204.49378 -551.78893 -1260.58608 0.00796 0.00000 0.00000 0.00000 + C 7.85699 1.38143 10.43458 0.01983 -0.03315 -0.03699 -91.05963 -167.31501 -446.74258 -0.01001 0.00000 0.00000 0.00000 + C 2.80773 2.31641 -0.34571 -0.02270 0.07304 0.01060 -739.60471 118.59585 -318.35077 -0.00411 0.00000 0.00000 0.00000 + C 5.63956 2.42944 -0.41705 -0.04282 -0.03276 0.03628 427.57650 347.94389 -404.23322 -0.00874 0.00000 0.00000 0.00000 + C 3.50126 3.62658 -0.39037 -0.01038 -0.04765 0.00304 770.74524 -1228.53801 1650.72458 -0.00354 0.00000 0.00000 0.00000 + C 4.92174 3.63927 -0.45063 0.00244 0.01882 0.00094 -1079.58878 523.50070 1342.77952 -0.00217 0.00000 0.00000 0.00000 + C 5.77223 2.52483 10.29755 -0.04526 0.00572 -0.00322 -217.34359 -298.06501 250.57502 0.02181 0.00000 0.00000 0.00000 + C 0.07208 2.60183 10.44250 -0.03348 -0.01574 -0.02628 989.70638 -654.18873 -20.98770 0.01107 0.00000 0.00000 0.00000 + C 6.42257 3.74411 10.23456 0.04927 0.03135 0.02771 1060.49473 597.78455 40.98228 0.00713 0.00000 0.00000 0.00000 + C -0.64938 3.80948 10.30022 -0.00361 0.01185 -0.00902 184.30457 1011.37555 113.03089 -0.00457 0.00000 0.00000 0.00000 +32 +time= 361.000 (fs) Energy= -186.48034 (Hartree) Temperature= 1107.999 (Given Temp.= 738.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04020 -0.09133 -0.29652 0.00581 -0.02496 -0.01195 292.96701 -348.71731 281.59912 -0.01358 0.00000 0.00000 0.00000 + C 1.40347 -0.12384 -0.22265 -0.09557 0.01886 -0.00229 704.43571 1464.36457 -1524.86706 0.00795 0.00000 0.00000 0.00000 + C 7.71108 1.14855 -0.24173 0.03711 -0.04503 0.01373 -1065.20627 312.61947 -293.64705 0.01067 0.00000 0.00000 0.00000 + C 0.63619 1.12480 -0.17382 0.00300 -0.00594 -0.00728 269.72574 685.33358 -739.48623 -0.02247 0.00000 0.00000 0.00000 + C 1.50511 0.02463 10.31407 -0.03271 0.04414 -0.01095 -384.38986 -89.96995 -32.90007 0.00164 0.00000 0.00000 0.00000 + C 4.31482 0.10218 10.14780 -0.00413 0.02837 0.04122 1253.16190 -28.87659 1394.79630 -0.01237 0.00000 0.00000 0.00000 + C 2.14845 1.32119 10.39601 0.03203 -0.04550 -0.03553 515.31836 307.92440 411.78386 0.00269 0.00000 0.00000 0.00000 + C 3.55414 1.36932 10.23774 0.05719 -0.01497 0.02081 -1091.45849 942.74811 421.61203 -0.01638 0.00000 0.00000 0.00000 + C 6.99422 2.33081 -0.21942 0.04533 0.04334 -0.02864 -1418.96778 -1181.16341 -432.71933 0.03048 0.00000 0.00000 0.00000 + C 1.34864 2.34750 -0.20166 0.02984 -0.02062 -0.01606 -735.34316 1018.52110 516.47009 0.00841 0.00000 0.00000 0.00000 + C 7.77093 3.52167 -0.30912 -0.02288 0.05934 0.01395 -402.61221 880.14543 -1176.65127 -0.02580 0.00000 0.00000 0.00000 + C 0.66782 3.56488 -0.26416 -0.01055 0.00371 0.00715 -349.95431 -957.23560 -1469.02587 0.00638 0.00000 0.00000 0.00000 + C 1.44967 2.49980 10.23121 0.00852 0.03178 0.03684 -313.82405 -935.01080 -1889.99637 0.02479 0.00000 0.00000 0.00000 + C 4.36591 2.59576 10.37251 -0.04979 -0.03177 -0.02895 1624.02867 1108.29977 1678.10353 -0.00411 0.00000 0.00000 0.00000 + C 2.16939 3.71025 10.24032 0.03151 0.03063 -0.00024 1439.37774 -653.24475 -1001.94306 -0.00844 0.00000 0.00000 0.00000 + C 3.62188 3.80856 10.26129 -0.00851 -0.02470 -0.00220 1042.28176 -219.12080 1390.91742 0.01228 0.00000 0.00000 0.00000 + C 2.73050 -0.11853 -0.28554 0.11230 0.02817 -0.00852 -1875.87200 692.89192 -175.54109 0.00110 0.00000 0.00000 0.00000 + C 5.62187 -0.02777 -0.40493 0.00039 -0.03173 0.02751 -419.35312 -1342.39000 951.79461 0.00335 0.00000 0.00000 0.00000 + C 3.54413 1.17103 -0.33432 -0.08099 -0.05922 0.01545 52.40054 -493.90875 -728.92561 0.01867 0.00000 0.00000 0.00000 + C 4.88858 1.16277 -0.19959 0.06657 0.03167 -0.05436 -503.34952 -938.49993 974.46311 -0.00500 0.00000 0.00000 0.00000 + C 5.76307 0.05766 10.37705 -0.03897 0.01956 -0.05436 110.16955 -817.51871 1018.01576 -0.01047 0.00000 0.00000 0.00000 + C 0.06894 0.15181 10.18901 -0.00689 -0.03078 0.04656 -46.52874 884.58887 -708.87821 -0.01285 0.00000 0.00000 0.00000 + C 6.44633 1.30016 10.25780 0.01793 -0.00196 0.03698 313.45626 -600.96644 -1168.95849 0.00400 0.00000 0.00000 0.00000 + C 7.85688 1.37830 10.42839 0.02045 -0.02677 -0.03691 -10.97082 -313.32644 -619.62900 -0.00623 0.00000 0.00000 0.00000 + C 2.79909 2.32072 -0.34857 -0.00968 0.06234 0.01315 -863.34862 430.85252 -285.87387 -0.00603 0.00000 0.00000 0.00000 + C 5.64219 2.43167 -0.41972 -0.06055 -0.03808 0.03838 263.43467 223.16219 -266.82921 -0.01027 0.00000 0.00000 0.00000 + C 3.50882 3.61182 -0.37311 -0.03619 -0.02547 0.00089 756.29797 -1475.98944 1726.22320 -0.00726 0.00000 0.00000 0.00000 + C 4.91064 3.64549 -0.43665 0.01612 0.00351 -0.00073 -1110.38323 622.72259 1397.74312 0.00341 0.00000 0.00000 0.00000 + C 5.76807 2.52198 10.30001 -0.02289 0.01130 -0.00350 -416.29747 -285.25855 246.45913 0.01921 0.00000 0.00000 0.00000 + C 0.08094 2.59438 10.44117 -0.04622 -0.00340 -0.02862 886.29902 -745.36967 -132.57724 0.00576 0.00000 0.00000 0.00000 + C 6.43565 3.75163 10.23616 0.03737 0.01504 0.02883 1308.41431 752.62837 159.23278 0.00694 0.00000 0.00000 0.00000 + C -0.64761 3.82048 10.30101 0.00501 -0.00090 -0.00978 176.09045 1099.76422 79.23497 -0.00646 0.00000 0.00000 0.00000 +32 +time= 362.000 (fs) Energy= -186.46777 (Hartree) Temperature= 1110.122 (Given Temp.= 737.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04347 -0.09599 -0.29411 -0.00203 -0.02254 -0.01333 327.52564 -465.71837 240.97510 -0.01112 0.00000 0.00000 0.00000 + C 1.40674 -0.10790 -0.23853 -0.11785 0.00359 -0.00116 326.79260 1594.26188 -1587.25657 0.01040 0.00000 0.00000 0.00000 + C 7.70163 1.14989 -0.24419 0.04720 -0.04924 0.01291 -945.91145 134.01360 -246.10284 0.00855 0.00000 0.00000 0.00000 + C 0.63911 1.13164 -0.18178 -0.00728 -0.00602 -0.00681 291.64985 684.04057 -795.71573 -0.02523 0.00000 0.00000 0.00000 + C 1.49976 0.02556 10.31327 -0.01756 0.03707 -0.01226 -535.22592 92.58913 -80.17135 -0.00391 0.00000 0.00000 0.00000 + C 4.32761 0.10307 10.16396 -0.01903 0.02929 0.03939 1279.06959 89.44504 1616.26557 -0.01493 0.00000 0.00000 0.00000 + C 2.15513 1.32246 10.39878 0.02002 -0.04962 -0.03646 667.85614 127.20492 276.50252 0.00854 0.00000 0.00000 0.00000 + C 3.54525 1.37845 10.24298 0.07856 -0.02074 0.02242 -888.61184 912.35461 523.62799 -0.02125 0.00000 0.00000 0.00000 + C 6.98144 2.32042 -0.22510 0.05703 0.06035 -0.02805 -1277.31336 -1039.65915 -568.18686 0.03295 0.00000 0.00000 0.00000 + C 1.34229 2.35717 -0.19700 0.03447 -0.03000 -0.01930 -635.22081 966.96030 466.67431 0.01532 0.00000 0.00000 0.00000 + C 7.76581 3.53328 -0.32071 -0.02141 0.04039 0.01582 -512.74752 1160.10749 -1158.70784 -0.02902 0.00000 0.00000 0.00000 + C 0.66376 3.55513 -0.27906 -0.01335 0.02986 0.00871 -406.41678 -974.68651 -1489.76878 0.00295 0.00000 0.00000 0.00000 + C 1.44678 2.49146 10.21320 0.01978 0.04041 0.03929 -288.80522 -833.62472 -1800.40739 0.02714 0.00000 0.00000 0.00000 + C 4.38061 2.60589 10.38865 -0.06585 -0.04190 -0.03050 1470.72479 1012.96123 1614.22127 0.00181 0.00000 0.00000 0.00000 + C 2.18560 3.70478 10.22994 0.01324 0.03510 0.00247 1621.63006 -546.96280 -1037.62291 -0.01465 0.00000 0.00000 0.00000 + C 3.63231 3.80525 10.27559 -0.00810 -0.01430 -0.00432 1042.47306 -330.59208 1429.64604 0.01612 0.00000 0.00000 0.00000 + C 2.71582 -0.11018 -0.28771 0.14206 0.01457 -0.00887 -1468.32041 835.31695 -217.50275 0.00381 0.00000 0.00000 0.00000 + C 5.61755 -0.04299 -0.39393 0.00354 -0.01597 0.02807 -432.20591 -1522.21591 1100.29801 0.00358 0.00000 0.00000 0.00000 + C 3.54127 1.16343 -0.34122 -0.08725 -0.04764 0.01737 -286.40739 -760.04159 -689.20416 0.01637 0.00000 0.00000 0.00000 + C 4.88617 1.15439 -0.19180 0.06597 0.03364 -0.05634 -240.73306 -837.70586 779.39099 -0.00932 0.00000 0.00000 0.00000 + C 5.76257 0.05003 10.38530 -0.03014 0.02964 -0.05491 -49.91936 -763.46273 824.46859 -0.00438 0.00000 0.00000 0.00000 + C 0.06817 0.15967 10.18363 -0.00294 -0.03804 0.04626 -77.13148 785.67754 -537.59850 -0.00669 0.00000 0.00000 0.00000 + C 6.45033 1.29386 10.24726 0.01012 0.00340 0.04016 399.68239 -629.95553 -1053.88257 -0.00041 0.00000 0.00000 0.00000 + C 7.85763 1.37393 10.42042 0.01973 -0.01931 -0.03596 74.68226 -436.73271 -796.35189 -0.00219 0.00000 0.00000 0.00000 + C 2.78975 2.32780 -0.35097 0.00312 0.04751 0.01552 -933.87451 707.94592 -240.50203 -0.00776 0.00000 0.00000 0.00000 + C 5.64237 2.43238 -0.42087 -0.07414 -0.04137 0.03978 17.84787 70.72729 -114.69586 -0.01107 0.00000 0.00000 0.00000 + C 3.51512 3.59548 -0.35522 -0.05875 -0.00352 -0.00169 630.20373 -1634.07081 1789.51177 -0.00941 0.00000 0.00000 0.00000 + C 4.89983 3.65208 -0.42222 0.02863 -0.01364 -0.00237 -1080.91679 658.99236 1442.86232 0.00899 0.00000 0.00000 0.00000 + C 5.76280 2.51950 10.30242 0.00223 0.01555 -0.00388 -526.92554 -247.58442 240.16395 0.01567 0.00000 0.00000 0.00000 + C 0.08817 2.58652 10.43859 -0.05569 0.00799 -0.03062 722.52536 -785.42590 -257.60606 0.00024 0.00000 0.00000 0.00000 + C 6.45076 3.76005 10.23902 0.02229 -0.00102 0.02925 1510.76525 841.88249 285.90783 0.00635 0.00000 0.00000 0.00000 + C -0.64558 3.83181 10.30142 0.01314 -0.01345 -0.01023 203.25877 1133.95777 40.76782 -0.00745 0.00000 0.00000 0.00000 +32 +time= 363.000 (fs) Energy= -186.45467 (Hartree) Temperature= 1090.105 (Given Temp.= 736.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04676 -0.10173 -0.29219 -0.01011 -0.01776 -0.01415 329.20668 -574.78795 192.42249 -0.00781 0.00000 0.00000 0.00000 + C 1.40516 -0.09131 -0.25494 -0.12694 -0.01099 -0.00046 -157.83952 1658.75940 -1641.40041 0.01101 0.00000 0.00000 0.00000 + C 7.69386 1.14920 -0.24619 0.05425 -0.04967 0.01159 -777.04549 -68.56606 -199.57602 0.00563 0.00000 0.00000 0.00000 + C 0.64181 1.13843 -0.19027 -0.01701 -0.00631 -0.00628 270.14997 679.94985 -849.03489 -0.02612 0.00000 0.00000 0.00000 + C 1.49350 0.02807 10.31192 -0.00152 0.02905 -0.01344 -625.53230 251.10043 -134.18533 -0.00914 0.00000 0.00000 0.00000 + C 4.33999 0.10522 10.18228 -0.03334 0.02781 0.03665 1238.86011 215.20545 1831.73234 -0.01691 0.00000 0.00000 0.00000 + C 2.16285 1.32169 10.40010 0.00647 -0.04976 -0.03713 772.64681 -77.20195 131.93806 0.01394 0.00000 0.00000 0.00000 + C 3.53939 1.38698 10.24932 0.09638 -0.02641 0.02373 -586.30142 853.55352 633.93883 -0.02490 0.00000 0.00000 0.00000 + C 6.97067 2.31223 -0.23214 0.06494 0.07247 -0.02721 -1077.43432 -818.52693 -703.64435 0.03344 0.00000 0.00000 0.00000 + C 1.33718 2.36588 -0.19300 0.03761 -0.03717 -0.02199 -510.15523 870.98055 400.07480 0.02077 0.00000 0.00000 0.00000 + C 7.75962 3.54693 -0.33199 -0.01776 0.01969 0.01717 -618.50560 1365.66957 -1128.26331 -0.02995 0.00000 0.00000 0.00000 + C 0.65901 3.54633 -0.29405 -0.01680 0.05390 0.00993 -475.03557 -879.55345 -1499.44208 0.00019 0.00000 0.00000 0.00000 + C 1.44463 2.48457 10.19629 0.03051 0.04623 0.04169 -214.67542 -689.83079 -1691.33209 0.02771 0.00000 0.00000 0.00000 + C 4.39301 2.61458 10.40401 -0.07889 -0.05042 -0.03156 1239.89767 868.46022 1536.15137 0.00793 0.00000 0.00000 0.00000 + C 2.20288 3.70061 10.21935 -0.00545 0.03844 0.00528 1727.53564 -416.57732 -1059.47511 -0.02010 0.00000 0.00000 0.00000 + C 3.64272 3.80124 10.29015 -0.00828 -0.00252 -0.00645 1040.82650 -400.88514 1455.80143 0.01890 0.00000 0.00000 0.00000 + C 2.70664 -0.10095 -0.29033 0.15620 0.00228 -0.00787 -917.37032 922.38333 -261.53928 0.00571 0.00000 0.00000 0.00000 + C 5.61324 -0.05935 -0.38141 0.00755 0.00134 0.02793 -430.71890 -1636.47147 1252.23761 0.00375 0.00000 0.00000 0.00000 + C 3.53465 1.15359 -0.34759 -0.08482 -0.03423 0.01941 -661.60457 -983.64619 -637.71483 0.01300 0.00000 0.00000 0.00000 + C 4.88646 1.14716 -0.18613 0.05821 0.03355 -0.05771 28.82676 -722.43488 566.96114 -0.01402 0.00000 0.00000 0.00000 + C 5.76079 0.04340 10.39149 -0.01873 0.03839 -0.05436 -177.96907 -662.69021 619.44266 0.00179 0.00000 0.00000 0.00000 + C 0.06725 0.16617 10.18003 0.00172 -0.04418 0.04500 -91.84960 650.32305 -360.06824 -0.00047 0.00000 0.00000 0.00000 + C 6.45487 1.28750 10.23808 0.00151 0.00911 0.04263 454.61352 -635.22884 -917.97984 -0.00483 0.00000 0.00000 0.00000 + C 7.85923 1.36862 10.41070 0.01762 -0.01110 -0.03418 159.86269 -531.36746 -972.08341 0.00189 0.00000 0.00000 0.00000 + C 2.78026 2.33709 -0.35280 0.01391 0.02980 0.01756 -949.70432 929.38778 -182.83683 -0.00898 0.00000 0.00000 0.00000 + C 5.63944 2.43137 -0.42038 -0.08179 -0.04320 0.04064 -292.84119 -100.77010 48.71525 -0.01109 0.00000 0.00000 0.00000 + C 3.51915 3.57849 -0.33684 -0.07553 0.01779 -0.00469 403.09752 -1699.54217 1837.87589 -0.00983 0.00000 0.00000 0.00000 + C 4.88989 3.65830 -0.40745 0.03805 -0.03151 -0.00381 -994.19910 622.16396 1477.60933 0.01433 0.00000 0.00000 0.00000 + C 5.75746 2.51760 10.30473 0.02745 0.01813 -0.00428 -533.87372 -189.96845 231.28320 0.01148 0.00000 0.00000 0.00000 + C 0.09328 2.57876 10.43465 -0.06095 0.01790 -0.03228 511.13379 -776.24656 -394.19792 -0.00525 0.00000 0.00000 0.00000 + C 6.46727 3.76869 10.24319 0.00494 -0.01528 0.02899 1651.22962 863.70753 417.53894 0.00538 0.00000 0.00000 0.00000 + C -0.64293 3.84294 10.30141 0.02032 -0.02537 -0.01037 264.76836 1112.65125 -0.94942 -0.00743 0.00000 0.00000 0.00000 +32 +time= 364.000 (fs) Energy= -186.44411 (Hartree) Temperature= 1068.890 (Given Temp.= 735.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04972 -0.10839 -0.29080 -0.01830 -0.01027 -0.01425 295.97659 -665.12113 138.44310 -0.00364 0.00000 0.00000 0.00000 + C 1.39822 -0.07472 -0.27183 -0.11997 -0.02495 0.00005 -694.26164 1658.56352 -1688.68357 0.00930 0.00000 0.00000 0.00000 + C 7.68814 1.14642 -0.24776 0.05752 -0.04577 0.00982 -571.09646 -278.64335 -156.49171 0.00206 0.00000 0.00000 0.00000 + C 0.64387 1.14516 -0.19926 -0.02580 -0.00676 -0.00564 206.34871 672.28489 -898.81880 -0.02448 0.00000 0.00000 0.00000 + C 1.48701 0.03187 10.30998 0.01437 0.02080 -0.01441 -649.16039 379.82741 -194.21999 -0.01366 0.00000 0.00000 0.00000 + C 4.35133 0.10860 10.20264 -0.04614 0.02465 0.03320 1133.38342 337.71420 2035.99165 -0.01810 0.00000 0.00000 0.00000 + C 2.17106 1.31881 10.39990 -0.00681 -0.04604 -0.03768 821.17205 -287.89578 -20.05075 0.01857 0.00000 0.00000 0.00000 + C 3.53740 1.39465 10.25683 0.10903 -0.03190 0.02480 -198.47866 766.43244 750.91178 -0.02742 0.00000 0.00000 0.00000 + C 6.96232 2.30686 -0.24051 0.06848 0.07904 -0.02629 -834.97393 -537.37624 -837.16524 0.03147 0.00000 0.00000 0.00000 + C 1.33352 2.37327 -0.18981 0.03848 -0.04075 -0.02429 -366.57622 739.25665 318.97856 0.02413 0.00000 0.00000 0.00000 + C 7.75252 3.56179 -0.34287 -0.01215 -0.00247 0.01793 -709.99576 1485.96015 -1087.47654 -0.02817 0.00000 0.00000 0.00000 + C 0.65342 3.53956 -0.30905 -0.01976 0.07385 0.01091 -558.56750 -677.95151 -1499.25508 -0.00194 0.00000 0.00000 0.00000 + C 1.44371 2.47941 10.18066 0.03949 0.04914 0.04411 -92.69151 -515.13126 -1563.32942 0.02656 0.00000 0.00000 0.00000 + C 4.40245 2.62139 10.41847 -0.08709 -0.05731 -0.03220 943.52486 681.14169 1446.34102 0.01374 0.00000 0.00000 0.00000 + C 2.22040 3.69794 10.20868 -0.02317 0.04047 0.00819 1752.49658 -266.95178 -1066.64576 -0.02469 0.00000 0.00000 0.00000 + C 3.65307 3.79702 10.30484 -0.00964 0.00964 -0.00843 1034.93682 -422.54172 1469.02636 0.02073 0.00000 0.00000 0.00000 + C 2.70376 -0.09138 -0.29335 0.15109 -0.00924 -0.00589 -287.97058 957.42234 -301.76340 0.00633 0.00000 0.00000 0.00000 + C 5.60913 -0.07611 -0.36737 0.01209 0.01920 0.02697 -410.93634 -1676.09301 1403.93589 0.00384 0.00000 0.00000 0.00000 + C 3.52430 1.14205 -0.35333 -0.07371 -0.01945 0.02155 -1035.39981 -1154.31214 -573.98764 0.00949 0.00000 0.00000 0.00000 + C 4.88919 1.14115 -0.18272 0.04464 0.03165 -0.05828 273.65302 -601.77986 340.71361 -0.01879 0.00000 0.00000 0.00000 + C 5.75817 0.03820 10.39558 -0.00548 0.04503 -0.05275 -261.37478 -520.09322 408.69489 0.00762 0.00000 0.00000 0.00000 + C 0.06638 0.17100 10.17822 0.00700 -0.04878 0.04285 -87.15720 483.10252 -181.37767 0.00551 0.00000 0.00000 0.00000 + C 6.45961 1.28136 10.23043 -0.00696 0.01491 0.04424 473.54285 -614.58634 -764.67038 -0.00878 0.00000 0.00000 0.00000 + C 7.86161 1.36269 10.39928 0.01424 -0.00262 -0.03167 238.18567 -592.59670 -1142.21589 0.00579 0.00000 0.00000 0.00000 + C 2.77108 2.34789 -0.35394 0.02144 0.01029 0.01927 -917.60938 1080.00261 -114.26718 -0.00939 0.00000 0.00000 0.00000 + C 5.63300 2.42852 -0.41817 -0.08217 -0.04391 0.04109 -643.73734 -284.64785 220.40822 -0.01038 0.00000 0.00000 0.00000 + C 3.52013 3.56177 -0.31815 -0.08465 0.03850 -0.00803 97.69446 -1671.94885 1869.01622 -0.00888 0.00000 0.00000 0.00000 + C 4.88127 3.66338 -0.39242 0.04280 -0.04902 -0.00481 -862.14193 507.27934 1502.46444 0.01908 0.00000 0.00000 0.00000 + C 5.75312 2.51641 10.30693 0.04994 0.01914 -0.00444 -433.53606 -119.23339 219.74932 0.00684 0.00000 0.00000 0.00000 + C 0.09598 2.57153 10.42925 -0.06141 0.02613 -0.03384 269.81933 -722.68052 -540.40341 -0.01051 0.00000 0.00000 0.00000 + C 6.48445 3.77693 10.24870 -0.01359 -0.02674 0.02807 1717.64029 823.51828 550.59441 0.00414 0.00000 0.00000 0.00000 + C -0.63936 3.85331 10.30096 0.02606 -0.03647 -0.01017 357.29081 1037.07861 -44.44704 -0.00638 0.00000 0.00000 0.00000 +32 +time= 365.000 (fs) Energy= -186.43794 (Hartree) Temperature= 1064.568 (Given Temp.= 734.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.05199 -0.11563 -0.28998 -0.02651 -0.00013 -0.01365 226.65113 -724.36469 82.21326 0.00123 0.00000 0.00000 0.00000 + C 1.38608 -0.05878 -0.28912 -0.09829 -0.03843 0.00071 -1213.28661 1594.69622 -1729.76080 0.00548 0.00000 0.00000 0.00000 + C 7.68470 1.14165 -0.24895 0.05680 -0.03743 0.00763 -344.31522 -476.99552 -119.23489 -0.00197 0.00000 0.00000 0.00000 + C 0.64491 1.15176 -0.20870 -0.03338 -0.00721 -0.00499 103.42471 660.42714 -944.41296 -0.02007 0.00000 0.00000 0.00000 + C 1.48096 0.03663 10.30739 0.02908 0.01273 -0.01515 -604.87483 476.16758 -259.27753 -0.01713 0.00000 0.00000 0.00000 + C 4.36101 0.11309 10.22489 -0.05646 0.02051 0.02937 968.03395 449.13279 2224.73824 -0.01834 0.00000 0.00000 0.00000 + C 2.17919 1.31393 10.39812 -0.01779 -0.03891 -0.03814 812.77997 -487.63348 -178.22460 0.02216 0.00000 0.00000 0.00000 + C 3.53993 1.40116 10.26556 0.11510 -0.03708 0.02570 252.97437 651.67948 873.05862 -0.02894 0.00000 0.00000 0.00000 + C 6.95663 2.30466 -0.25019 0.06743 0.07994 -0.02520 -568.76736 -219.72723 -967.67512 0.02687 0.00000 0.00000 0.00000 + C 1.33137 2.37914 -0.18755 0.03641 -0.03971 -0.02639 -214.48475 586.78867 225.12359 0.02503 0.00000 0.00000 0.00000 + C 7.74474 3.57691 -0.35326 -0.00509 -0.02547 0.01806 -778.19584 1511.96863 -1039.03424 -0.02364 0.00000 0.00000 0.00000 + C 0.64687 3.53570 -0.32395 -0.02089 0.08805 0.01177 -654.92556 -385.46901 -1490.26709 -0.00379 0.00000 0.00000 0.00000 + C 1.44441 2.47619 10.16649 0.04578 0.04942 0.04641 70.31690 -322.08056 -1416.94781 0.02400 0.00000 0.00000 0.00000 + C 4.40847 2.62597 10.43194 -0.08894 -0.06250 -0.03256 602.11969 457.95541 1346.93914 0.01875 0.00000 0.00000 0.00000 + C 2.23739 3.69690 10.19809 -0.03884 0.04099 0.01124 1698.38853 -104.11111 -1058.43849 -0.02834 0.00000 0.00000 0.00000 + C 3.66327 3.79309 10.31953 -0.01253 0.02125 -0.01019 1019.92211 -392.51153 1469.66638 0.02173 0.00000 0.00000 0.00000 + C 2.70714 -0.08196 -0.29668 0.12768 -0.02107 -0.00350 337.34896 942.14794 -333.77942 0.00570 0.00000 0.00000 0.00000 + C 5.60543 -0.09248 -0.35186 0.01671 0.03641 0.02512 -370.36174 -1636.70508 1551.15013 0.00376 0.00000 0.00000 0.00000 + C 3.51060 1.12941 -0.35831 -0.05506 -0.00309 0.02349 -1369.16967 -1263.94552 -497.81916 0.00669 0.00000 0.00000 0.00000 + C 4.89386 1.13631 -0.18167 0.02723 0.02800 -0.05782 467.17389 -484.01835 105.12563 -0.02316 0.00000 0.00000 0.00000 + C 5.75527 0.03476 10.39756 0.00855 0.04911 -0.05015 -290.70011 -344.37023 197.93749 0.01277 0.00000 0.00000 0.00000 + C 0.06578 0.17391 10.17815 0.01271 -0.05152 0.03987 -59.98667 290.76874 -6.49637 0.01098 0.00000 0.00000 0.00000 + C 6.46417 1.27569 10.22445 -0.01441 0.02050 0.04489 456.02412 -567.22890 -598.22083 -0.01176 0.00000 0.00000 0.00000 + C 7.86465 1.35651 10.38625 0.00998 0.00562 -0.02867 303.61249 -618.03758 -1302.68140 0.00929 0.00000 0.00000 0.00000 + C 2.76258 2.35939 -0.35431 0.02498 -0.01013 0.02052 -850.29622 1149.49422 -36.39632 -0.00879 0.00000 0.00000 0.00000 + C 5.62297 2.42377 -0.41420 -0.07479 -0.04345 0.04101 -1003.36581 -475.39098 397.75113 -0.00897 0.00000 0.00000 0.00000 + C 3.51759 3.54625 -0.29934 -0.08510 0.05873 -0.01152 -254.16796 -1551.70385 1881.13431 -0.00716 0.00000 0.00000 0.00000 + C 4.87422 3.66652 -0.37723 0.04194 -0.06500 -0.00521 -704.09255 314.54192 1519.09546 0.02283 0.00000 0.00000 0.00000 + C 5.75077 2.51599 10.30899 0.06700 0.01907 -0.00421 -235.11863 -42.02925 206.53125 0.00181 0.00000 0.00000 0.00000 + C 0.09617 2.56522 10.42230 -0.05702 0.03252 -0.03531 19.44121 -630.98486 -695.24812 -0.01534 0.00000 0.00000 0.00000 + C 6.50147 3.78424 10.25551 -0.03207 -0.03499 0.02657 1702.79762 731.74953 681.54921 0.00275 0.00000 0.00000 0.00000 + C -0.63461 3.86241 10.30008 0.02976 -0.04668 -0.00968 475.09986 909.78946 -88.09869 -0.00440 0.00000 0.00000 0.00000 +32 +time= 366.000 (fs) Energy= -186.43630 (Hartree) Temperature= 1084.588 (Given Temp.= 733.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.05320 -0.12303 -0.28971 -0.03449 0.01212 -0.01231 120.71280 -740.32922 26.90972 0.00654 0.00000 0.00000 0.00000 + C 1.36959 -0.04410 -0.30676 -0.06712 -0.05132 0.00185 -1649.81346 1468.04315 -1763.61989 0.00035 0.00000 0.00000 0.00000 + C 7.68356 1.13521 -0.24985 0.05226 -0.02518 0.00507 -114.31734 -643.57538 -89.90576 -0.00623 0.00000 0.00000 0.00000 + C 0.64457 1.15821 -0.21856 -0.03934 -0.00762 -0.00428 -33.85837 644.33577 -985.35872 -0.01318 0.00000 0.00000 0.00000 + C 1.47600 0.04202 10.30411 0.04185 0.00515 -0.01562 -496.24538 539.49979 -328.08491 -0.01930 0.00000 0.00000 0.00000 + C 4.36854 0.11854 10.24883 -0.06327 0.01575 0.02530 752.71914 544.40936 2394.83496 -0.01758 0.00000 0.00000 0.00000 + C 2.18675 1.30732 10.39470 -0.02482 -0.02888 -0.03854 755.74897 -660.59272 -341.40991 0.02447 0.00000 0.00000 0.00000 + C 3.54733 1.40627 10.27555 0.11348 -0.04187 0.02639 739.29898 510.59175 999.02819 -0.02952 0.00000 0.00000 0.00000 + C 6.95364 2.30576 -0.26112 0.06217 0.07543 -0.02366 -299.13350 109.63012 -1093.57849 0.01983 0.00000 0.00000 0.00000 + C 1.33070 2.38347 -0.18636 0.03103 -0.03383 -0.02850 -66.88606 433.36098 119.65120 0.02342 0.00000 0.00000 0.00000 + C 7.73658 3.59129 -0.36311 0.00278 -0.04829 0.01753 -816.01991 1437.73067 -985.67983 -0.01673 0.00000 0.00000 0.00000 + C 0.63931 3.53544 -0.33868 -0.01931 0.09544 0.01276 -756.16019 -25.76141 -1472.81549 -0.00581 0.00000 0.00000 0.00000 + C 1.44704 2.47497 10.15395 0.04893 0.04749 0.04845 263.12807 -122.46263 -1253.20424 0.02042 0.00000 0.00000 0.00000 + C 4.41090 2.62803 10.44434 -0.08346 -0.06576 -0.03283 243.32343 206.53323 1239.55601 0.02253 0.00000 0.00000 0.00000 + C 2.25311 3.69755 10.18775 -0.05150 0.04013 0.01439 1572.27809 64.94601 -1034.00691 -0.03106 0.00000 0.00000 0.00000 + C 3.67316 3.78997 10.33412 -0.01697 0.03136 -0.01166 989.27845 -312.09121 1458.37443 0.02205 0.00000 0.00000 0.00000 + C 2.71592 -0.07322 -0.30024 0.09077 -0.03435 -0.00121 878.04600 874.13748 -355.50895 0.00431 0.00000 0.00000 0.00000 + C 5.60235 -0.10767 -0.33497 0.02070 0.05150 0.02230 -308.43274 -1519.43287 1689.12702 0.00329 0.00000 0.00000 0.00000 + C 3.49432 1.11637 -0.36241 -0.03068 0.01543 0.02496 -1628.37433 -1303.78120 -410.25818 0.00506 0.00000 0.00000 0.00000 + C 4.89977 1.13253 -0.18302 0.00821 0.02255 -0.05592 590.89428 -377.31860 -134.23106 -0.02661 0.00000 0.00000 0.00000 + C 5.75266 0.03329 10.39748 0.02190 0.05051 -0.04668 -261.14654 -146.48917 -7.41469 0.01693 0.00000 0.00000 0.00000 + C 0.06570 0.17473 10.17975 0.01847 -0.05204 0.03621 -8.15476 81.68964 159.94327 0.01568 0.00000 0.00000 0.00000 + C 6.46823 1.27075 10.22022 -0.02012 0.02561 0.04454 405.50815 -493.66059 -423.38597 -0.01336 0.00000 0.00000 0.00000 + C 7.86816 1.35043 10.37175 0.00530 0.01307 -0.02537 351.76484 -607.70479 -1450.21656 0.01215 0.00000 0.00000 0.00000 + C 2.75494 2.37071 -0.35382 0.02448 -0.03050 0.02116 -764.00976 1131.63313 48.55106 -0.00715 0.00000 0.00000 0.00000 + C 5.60960 2.41710 -0.40842 -0.06010 -0.04147 0.04013 -1337.22073 -667.07012 577.57298 -0.00686 0.00000 0.00000 0.00000 + C 3.51144 3.53286 -0.28061 -0.07706 0.07815 -0.01496 -615.18258 -1339.32930 1873.03655 -0.00532 0.00000 0.00000 0.00000 + C 4.86879 3.66702 -0.36193 0.03587 -0.07808 -0.00498 -543.81213 49.62765 1529.67797 0.02509 0.00000 0.00000 0.00000 + C 5.75117 2.51636 10.31092 0.07672 0.01843 -0.00332 39.84651 36.73712 193.35226 -0.00352 0.00000 0.00000 0.00000 + C 0.09399 2.56014 10.41372 -0.04824 0.03698 -0.03671 -218.41638 -508.54367 -857.57760 -0.01957 0.00000 0.00000 0.00000 + C 6.51752 3.79025 10.26358 -0.04914 -0.04009 0.02452 1605.05780 601.13020 807.08163 0.00129 0.00000 0.00000 0.00000 + C -0.62851 3.86975 10.29878 0.03096 -0.05581 -0.00892 609.57866 734.10685 -130.44008 -0.00163 0.00000 0.00000 0.00000 +32 +time= 367.000 (fs) Energy= -186.43820 (Hartree) Temperature= 1125.701 (Given Temp.= 732.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.05299 -0.13006 -0.28995 -0.04163 0.02537 -0.01028 -21.04941 -703.07357 -23.95368 0.01195 0.00000 0.00000 0.00000 + C 1.34999 -0.03129 -0.32464 -0.03303 -0.06294 0.00344 -1959.44884 1280.32169 -1787.56646 -0.00525 0.00000 0.00000 0.00000 + C 7.68457 1.12761 -0.25055 0.04437 -0.01014 0.00217 101.59389 -760.16682 -70.39987 -0.01042 0.00000 0.00000 0.00000 + C 0.64258 1.16445 -0.22877 -0.04321 -0.00777 -0.00358 -198.62836 624.12546 -1020.92579 -0.00463 0.00000 0.00000 0.00000 + C 1.47270 0.04773 10.30012 0.05194 -0.00188 -0.01585 -330.61051 570.65636 -399.13308 -0.01996 0.00000 0.00000 0.00000 + C 4.37356 0.12474 10.27427 -0.06548 0.01056 0.02095 502.27260 619.88477 2543.34428 -0.01585 0.00000 0.00000 0.00000 + C 2.19341 1.29939 10.38962 -0.02692 -0.01653 -0.03861 665.72899 -792.93393 -508.32896 0.02533 0.00000 0.00000 0.00000 + C 3.55958 1.40972 10.28682 0.10383 -0.04625 0.02675 1225.91470 345.07952 1127.04417 -0.02908 0.00000 0.00000 0.00000 + C 6.95319 2.31002 -0.27324 0.05351 0.06614 -0.02135 -45.18212 426.26153 -1211.92249 0.01094 0.00000 0.00000 0.00000 + C 1.33132 2.38647 -0.18633 0.02243 -0.02397 -0.03071 61.32805 300.02701 2.90637 0.01965 0.00000 0.00000 0.00000 + C 7.72839 3.60391 -0.37241 0.01052 -0.06933 0.01640 -819.08973 1262.07980 -930.27315 -0.00816 0.00000 0.00000 0.00000 + C 0.63081 3.53916 -0.35314 -0.01476 0.09592 0.01402 -850.30808 371.90399 -1446.01230 -0.00830 0.00000 0.00000 0.00000 + C 1.45176 2.47570 10.14322 0.04886 0.04385 0.04999 471.94675 73.43834 -1073.57835 0.01621 0.00000 0.00000 0.00000 + C 4.40990 2.62739 10.45559 -0.07091 -0.06640 -0.03306 -100.50496 -64.06694 1124.82082 0.02471 0.00000 0.00000 0.00000 + C 2.26697 3.69988 10.17783 -0.06075 0.03802 0.01769 1385.60552 233.52795 -992.55975 -0.03294 0.00000 0.00000 0.00000 + C 3.68252 3.78810 10.34848 -0.02272 0.03903 -0.01289 936.21198 -186.86693 1435.90385 0.02175 0.00000 0.00000 0.00000 + C 2.72864 -0.06575 -0.30391 0.04693 -0.04975 0.00079 1272.44184 746.53351 -366.94617 0.00306 0.00000 0.00000 0.00000 + C 5.60007 -0.12099 -0.31684 0.02319 0.06291 0.01847 -227.65401 -1331.87220 1812.44469 0.00218 0.00000 0.00000 0.00000 + C 3.47647 1.10374 -0.36555 -0.00277 0.03634 0.02570 -1785.60237 -1262.82772 -313.50215 0.00473 0.00000 0.00000 0.00000 + C 4.90613 1.12963 -0.18671 -0.01058 0.01525 -0.05235 635.70966 -290.02852 -369.91630 -0.02871 0.00000 0.00000 0.00000 + C 5.75091 0.03391 10.39546 0.03299 0.04929 -0.04239 -174.51727 61.61118 -202.29129 0.01988 0.00000 0.00000 0.00000 + C 0.06638 0.17339 10.18289 0.02384 -0.05010 0.03209 68.72558 -133.93256 313.86260 0.01941 0.00000 0.00000 0.00000 + C 6.47151 1.26679 10.21776 -0.02351 0.03009 0.04317 328.83724 -395.68903 -245.18693 -0.01333 0.00000 0.00000 0.00000 + C -0.64803 1.34479 10.35593 0.00070 0.01908 -0.02190 380.16467 -564.09708 -1582.09602 0.01418 0.00000 0.00000 0.00000 + C 2.74818 2.38095 -0.35244 0.02066 -0.04952 0.02110 -675.64840 1024.72293 137.67006 -0.00471 0.00000 0.00000 0.00000 + C 5.59348 2.40858 -0.40087 -0.03951 -0.03736 0.03825 -1611.98415 -852.05724 755.34420 -0.00396 0.00000 0.00000 0.00000 + C 3.50196 3.52248 -0.26216 -0.06203 0.09561 -0.01808 -947.73424 -1037.36595 1844.21715 -0.00397 0.00000 0.00000 0.00000 + C 4.86475 3.66427 -0.34657 0.02611 -0.08665 -0.00407 -403.95133 -275.21445 1536.35573 0.02560 0.00000 0.00000 0.00000 + C 5.75478 2.51750 10.31275 0.07834 0.01770 -0.00166 360.59691 114.29010 182.93983 -0.00888 0.00000 0.00000 0.00000 + C 0.08975 2.55650 10.40346 -0.03592 0.03940 -0.03796 -423.61129 -363.39985 -1026.12781 -0.02300 0.00000 0.00000 0.00000 + C 6.53181 3.79470 10.27282 -0.06335 -0.04232 0.02194 1428.82007 444.68426 923.85759 -0.00019 0.00000 0.00000 0.00000 + C -0.62102 3.87490 10.29708 0.02914 -0.06356 -0.00795 749.62662 514.44438 -169.99082 0.00174 0.00000 0.00000 0.00000 +32 +time= 368.000 (fs) Energy= -186.44255 (Hartree) Temperature= 1179.547 (Given Temp.= 731.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.05104 -0.13614 -0.29062 -0.04694 0.03781 -0.00775 -194.73583 -607.46188 -67.13860 0.01701 0.00000 0.00000 0.00000 + C 1.32874 -0.02093 -0.34262 -0.00122 -0.07238 0.00541 -2124.90859 1036.43652 -1798.68939 -0.01055 0.00000 0.00000 0.00000 + C 7.68745 1.11948 -0.25117 0.03390 0.00616 -0.00096 287.76395 -813.20845 -62.38373 -0.01422 0.00000 0.00000 0.00000 + C 0.63877 1.17045 -0.23927 -0.04435 -0.00779 -0.00290 -381.41915 600.63187 -1050.37914 0.00455 0.00000 0.00000 0.00000 + C 1.47150 0.05344 10.29541 0.05883 -0.00838 -0.01586 -119.09370 570.91623 -470.82969 -0.01904 0.00000 0.00000 0.00000 + C 4.37593 0.13146 10.30094 -0.06222 0.00486 0.01631 236.73637 672.66780 2666.73837 -0.01331 0.00000 0.00000 0.00000 + C 2.19904 1.29066 10.38286 -0.02413 -0.00249 -0.03807 563.06475 -873.05577 -676.34664 0.02468 0.00000 0.00000 0.00000 + C 3.57634 1.41129 10.29936 0.08652 -0.05008 0.02645 1675.65978 157.40080 1254.43985 -0.02738 0.00000 0.00000 0.00000 + C 6.95496 2.31710 -0.28642 0.04261 0.05307 -0.01801 176.96328 707.72895 -1318.09622 0.00099 0.00000 0.00000 0.00000 + C 1.33287 2.38852 -0.18758 0.01125 -0.01190 -0.03302 155.56745 204.45880 -124.95886 0.01437 0.00000 0.00000 0.00000 + C 7.72052 3.61382 -0.38117 0.01696 -0.08633 0.01484 -786.97321 991.35284 -875.23724 0.00110 0.00000 0.00000 0.00000 + C 0.62157 3.54693 -0.36722 -0.00768 0.09019 0.01554 -923.91445 776.60623 -1408.22564 -0.01119 0.00000 0.00000 0.00000 + C 1.45858 2.47827 10.13441 0.04586 0.03893 0.05080 682.07308 257.06070 -880.73881 0.01168 0.00000 0.00000 0.00000 + C 4.40593 2.62398 10.46562 -0.05255 -0.06339 -0.03331 -397.23906 -341.47066 1003.11567 0.02515 0.00000 0.00000 0.00000 + C 2.27849 3.70384 10.16850 -0.06620 0.03497 0.02110 1152.32959 395.14058 -933.06210 -0.03402 0.00000 0.00000 0.00000 + C 3.69107 3.78783 10.36250 -0.02915 0.04341 -0.01395 854.88853 -27.03353 1402.63900 0.02076 0.00000 0.00000 0.00000 + C 2.74350 -0.06025 -0.30760 0.00230 -0.06676 0.00247 1485.91852 549.99021 -368.90843 0.00270 0.00000 0.00000 0.00000 + C 5.59873 -0.13188 -0.29769 0.02324 0.06922 0.01367 -134.37541 -1088.87651 1915.09488 0.00024 0.00000 0.00000 0.00000 + C 3.45824 1.09245 -0.36766 0.02596 0.05872 0.02569 -1822.56320 -1129.46311 -210.96405 0.00539 0.00000 0.00000 0.00000 + C 4.91214 1.12733 -0.19265 -0.02786 0.00632 -0.04712 600.64419 -230.66390 -593.19923 -0.02912 0.00000 0.00000 0.00000 + C 5.75051 0.03659 10.39164 0.04030 0.04568 -0.03727 -39.65276 267.72551 -381.70816 0.02145 0.00000 0.00000 0.00000 + C 0.06807 0.16994 10.18741 0.02829 -0.04558 0.02764 168.93488 -344.48147 451.93608 0.02197 0.00000 0.00000 0.00000 + C 6.47387 1.26403 10.21708 -0.02413 0.03380 0.04081 235.56796 -276.04062 -68.93061 -0.01155 0.00000 0.00000 0.00000 + C -0.64415 1.33987 10.33897 -0.00325 0.02309 -0.01834 388.46551 -492.66498 -1695.83247 0.01516 0.00000 0.00000 0.00000 + C 2.74219 2.38928 -0.35017 0.01498 -0.06556 0.02045 -599.26617 833.07806 227.44338 -0.00187 0.00000 0.00000 0.00000 + C 5.57548 2.39838 -0.39161 -0.01508 -0.03079 0.03511 -1799.47221 -1019.77291 925.32717 -0.00027 0.00000 0.00000 0.00000 + C 3.48976 3.51594 -0.24421 -0.04262 0.10928 -0.02088 -1219.54675 -654.01050 1795.14560 -0.00349 0.00000 0.00000 0.00000 + C 4.86174 3.65787 -0.33116 0.01479 -0.08911 -0.00266 -301.01683 -639.93968 1541.23667 0.02437 0.00000 0.00000 0.00000 + C 5.76170 2.51939 10.31454 0.07231 0.01702 0.00077 691.88895 189.61952 178.58880 -0.01391 0.00000 0.00000 0.00000 + C 0.08396 2.55446 10.39147 -0.02108 0.03967 -0.03889 -579.22570 -204.53181 -1198.82832 -0.02540 0.00000 0.00000 0.00000 + C 6.54367 3.79745 10.28311 -0.07323 -0.04196 0.01879 1185.34155 274.77508 1028.30898 -0.00173 0.00000 0.00000 0.00000 + C -0.61220 3.87747 10.29502 0.02394 -0.06949 -0.00683 881.59468 257.08607 -205.55711 0.00549 0.00000 0.00000 0.00000 +32 +time= 369.000 (fs) Energy= -186.44868 (Hartree) Temperature= 1238.336 (Given Temp.= 730.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04712 -0.14070 -0.29162 -0.04915 0.04745 -0.00499 -391.76572 -456.44942 -100.02558 0.02120 0.00000 0.00000 0.00000 + C 1.30723 -0.01347 -0.36056 0.02528 -0.07850 0.00759 -2151.29574 746.04639 -1794.20872 -0.01491 0.00000 0.00000 0.00000 + C 7.69177 1.11152 -0.25184 0.02159 0.02221 -0.00427 431.44463 -795.77443 -67.01623 -0.01722 0.00000 0.00000 0.00000 + C 0.63307 1.17619 -0.25000 -0.04228 -0.00791 -0.00236 -569.54525 574.23032 -1072.95909 0.01339 0.00000 0.00000 0.00000 + C 1.47275 0.05886 10.28999 0.06215 -0.01437 -0.01571 124.11429 541.79739 -541.45154 -0.01654 0.00000 0.00000 0.00000 + C 4.37573 0.13846 10.32855 -0.05306 -0.00168 0.01158 -19.45916 699.56133 2761.19230 -0.01016 0.00000 0.00000 0.00000 + C 2.20372 1.28174 10.37444 -0.01733 0.01253 -0.03670 468.38474 -892.17976 -841.31329 0.02255 0.00000 0.00000 0.00000 + C 3.59686 1.41080 10.31313 0.06271 -0.05317 0.02528 2051.90680 -49.13070 1376.88843 -0.02416 0.00000 0.00000 0.00000 + C 6.95852 2.32645 -0.30048 0.03061 0.03727 -0.01358 355.76343 935.29029 -1406.13470 -0.00909 0.00000 0.00000 0.00000 + C 1.33491 2.39009 -0.19021 -0.00150 0.00033 -0.03523 203.83492 157.04671 -263.43162 0.00836 0.00000 0.00000 0.00000 + C 7.71327 3.62025 -0.38939 0.02093 -0.09684 0.01309 -724.42897 642.51590 -822.31993 0.00999 0.00000 0.00000 0.00000 + C 0.61192 3.55852 -0.38080 0.00101 0.07935 0.01715 -965.11822 1159.13135 -1357.72952 -0.01399 0.00000 0.00000 0.00000 + C 1.46738 2.48249 10.12763 0.04045 0.03302 0.05074 879.42259 421.36746 -678.46935 0.00701 0.00000 0.00000 0.00000 + C 4.39973 2.61789 10.47436 -0.03036 -0.05561 -0.03335 -619.62110 -608.29646 874.75504 0.02387 0.00000 0.00000 0.00000 + C 2.28738 3.70928 10.15995 -0.06784 0.03126 0.02458 888.74924 544.38367 -854.72018 -0.03434 0.00000 0.00000 0.00000 + C 3.69849 3.78936 10.37609 -0.03562 0.04370 -0.01487 742.25929 153.03061 1358.71902 0.01893 0.00000 0.00000 0.00000 + C 2.75860 -0.05747 -0.31122 -0.03820 -0.08299 0.00380 1510.31129 278.04595 -362.33958 0.00331 0.00000 0.00000 0.00000 + C 5.59833 -0.14000 -0.27778 0.02022 0.06963 0.00817 -39.21468 -812.17048 1991.05411 -0.00246 0.00000 0.00000 0.00000 + C 3.44091 1.08348 -0.36872 0.05240 0.07999 0.02506 -1732.97141 -896.80602 -106.35095 0.00632 0.00000 0.00000 0.00000 + C 4.91705 1.12526 -0.20060 -0.04292 -0.00388 -0.04046 490.86514 -206.75077 -794.92029 -0.02773 0.00000 0.00000 0.00000 + C 5.75179 0.04119 10.38624 0.04283 0.03994 -0.03125 127.34037 460.18002 -540.38888 0.02151 0.00000 0.00000 0.00000 + C 0.07095 0.16457 10.19312 0.03138 -0.03858 0.02300 288.13100 -537.35469 571.32098 0.02322 0.00000 0.00000 0.00000 + C 6.47525 1.26265 10.21807 -0.02175 0.03672 0.03745 137.61046 -138.39173 99.95862 -0.00808 0.00000 0.00000 0.00000 + C -0.64036 1.33585 10.32108 -0.00611 0.02459 -0.01465 378.81188 -401.68906 -1789.00526 0.01488 0.00000 0.00000 0.00000 + C 2.73676 2.39497 -0.34702 0.00928 -0.07680 0.01938 -543.07167 568.98664 314.67173 0.00097 0.00000 0.00000 0.00000 + C 5.55668 2.38680 -0.38081 0.01082 -0.02160 0.03080 -1880.17650 -1157.95886 1080.47739 0.00408 0.00000 0.00000 0.00000 + C 3.47567 3.51388 -0.22695 -0.02188 0.11685 -0.02352 -1408.89331 -206.50593 1726.36115 -0.00381 0.00000 0.00000 0.00000 + C 4.85931 3.64770 -0.31570 0.00398 -0.08448 -0.00085 -242.63767 -1016.63177 1545.58688 0.02158 0.00000 0.00000 0.00000 + C 5.77169 2.52202 10.31638 0.06001 0.01630 0.00386 999.21229 262.22591 183.57679 -0.01814 0.00000 0.00000 0.00000 + C 0.07723 2.55404 10.37775 -0.00491 0.03772 -0.03936 -672.67144 -41.78165 -1372.43000 -0.02653 0.00000 0.00000 0.00000 + C 6.55259 3.79848 10.29427 -0.07793 -0.03921 0.01507 892.86247 103.15784 1116.66291 -0.00345 0.00000 0.00000 0.00000 + C -0.60230 3.87717 10.29266 0.01544 -0.07311 -0.00562 989.84601 -29.12605 -236.01066 0.00943 0.00000 0.00000 0.00000 +32 +time= 370.000 (fs) Energy= -186.45634 (Hartree) Temperature= 1297.075 (Given Temp.= 729.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.04115 -0.14332 -0.29283 -0.04727 0.05241 -0.00240 -597.58581 -262.16425 -121.21876 0.02397 0.00000 0.00000 0.00000 + C 1.28665 -0.00922 -0.37829 0.04557 -0.08020 0.01002 -2057.80765 424.53170 -1772.12052 -0.01796 0.00000 0.00000 0.00000 + C 7.69700 1.10444 -0.25270 0.00818 0.03650 -0.00763 523.16043 -707.88780 -85.03144 -0.01899 0.00000 0.00000 0.00000 + C 0.62560 1.18164 -0.26088 -0.03668 -0.00846 -0.00205 -747.82991 544.43950 -1088.34793 0.02094 0.00000 0.00000 0.00000 + C 1.47657 0.06371 10.28390 0.06179 -0.01970 -0.01542 382.36467 485.04147 -609.40265 -0.01265 0.00000 0.00000 0.00000 + C 4.37334 0.14542 10.35678 -0.03838 -0.00937 0.00692 -239.54318 696.23954 2823.70191 -0.00653 0.00000 0.00000 0.00000 + C 2.20771 1.27329 10.36446 -0.00796 0.02768 -0.03429 398.94978 -844.92580 -997.85267 0.01910 0.00000 0.00000 0.00000 + C 3.62009 1.40810 10.32802 0.03417 -0.05494 0.02304 2322.59039 -269.81877 1488.90800 -0.01921 0.00000 0.00000 0.00000 + C 6.96336 2.33740 -0.31518 0.01844 0.01975 -0.00817 484.49623 1094.69275 -1469.78198 -0.01832 0.00000 0.00000 0.00000 + C 1.33690 2.39168 -0.19432 -0.01465 0.01092 -0.03713 198.65370 159.20423 -410.82208 0.00233 0.00000 0.00000 0.00000 + C 7.70686 3.62269 -0.39711 0.02161 -0.09873 0.01142 -641.48060 244.42510 -772.33620 0.01766 0.00000 0.00000 0.00000 + C 0.60226 3.57346 -0.39373 0.01018 0.06449 0.01871 -966.03135 1494.12527 -1293.74395 -0.01597 0.00000 0.00000 0.00000 + C 1.47789 2.48809 10.12291 0.03322 0.02648 0.04961 1051.69589 560.43812 -471.68670 0.00229 0.00000 0.00000 0.00000 + C 4.39224 2.60947 10.48178 -0.00679 -0.04246 -0.03301 -748.75143 -842.02918 741.12266 0.02104 0.00000 0.00000 0.00000 + C 2.29350 3.71605 10.15238 -0.06582 0.02717 0.02805 612.16486 676.82202 -757.27133 -0.03382 0.00000 0.00000 0.00000 + C 3.70448 3.79271 10.38913 -0.04130 0.03958 -0.01574 598.46857 334.96266 1304.22083 0.01612 0.00000 0.00000 0.00000 + C 2.77220 -0.05812 -0.31471 -0.07100 -0.09403 0.00462 1359.83024 -64.52348 -348.44598 0.00455 0.00000 0.00000 0.00000 + C 5.59878 -0.14528 -0.25743 0.01412 0.06424 0.00227 44.35760 -527.81648 2035.37653 -0.00566 0.00000 0.00000 0.00000 + C 3.42566 1.07778 -0.36875 0.07336 0.09599 0.02409 -1524.86885 -569.94605 -3.01228 0.00666 0.00000 0.00000 0.00000 + C 4.92020 1.12302 -0.21026 -0.05545 -0.01468 -0.03278 315.47037 -223.91554 -966.77029 -0.02465 0.00000 0.00000 0.00000 + C 5.75484 0.04747 10.37951 0.04036 0.03236 -0.02423 305.52132 628.13560 -672.72952 0.01998 0.00000 0.00000 0.00000 + C 0.07515 0.15757 10.19982 0.03277 -0.02963 0.01825 419.70372 -700.10266 669.70401 0.02306 0.00000 0.00000 0.00000 + C 6.47573 1.26278 10.22063 -0.01643 0.03872 0.03325 48.14256 13.07887 255.73358 -0.00315 0.00000 0.00000 0.00000 + C -0.63681 1.33283 10.30249 -0.00761 0.02350 -0.01082 355.42336 -301.87819 -1859.10141 0.01322 0.00000 0.00000 0.00000 + C 2.73168 2.39751 -0.34306 0.00520 -0.08162 0.01822 -507.47147 253.58302 396.66270 0.00364 0.00000 0.00000 0.00000 + C 5.53823 2.37426 -0.36867 0.03598 -0.01027 0.02554 -1845.22424 -1253.58608 1213.83105 0.00880 0.00000 0.00000 0.00000 + C 3.46060 3.51665 -0.21057 -0.00255 0.11627 -0.02614 -1507.00658 276.76850 1637.95419 -0.00452 0.00000 0.00000 0.00000 + C 4.85704 3.63398 -0.30020 -0.00498 -0.07267 0.00122 -227.43203 -1372.16803 1550.17933 0.01755 0.00000 0.00000 0.00000 + C 5.78422 2.52533 10.31838 0.04326 0.01525 0.00731 1253.16944 331.15246 200.56141 -0.02113 0.00000 0.00000 0.00000 + C 0.07027 2.55518 10.36232 0.01158 0.03333 -0.03919 -696.59837 114.34113 -1542.77434 -0.02622 0.00000 0.00000 0.00000 + C 6.55834 3.79789 10.30612 -0.07713 -0.03430 0.01077 574.47503 -58.85297 1185.03311 -0.00545 0.00000 0.00000 0.00000 + C -0.59171 3.87385 10.29005 0.00424 -0.07357 -0.00435 1058.99331 -332.36667 -260.53927 0.01333 0.00000 0.00000 0.00000 +32 +time= 371.000 (fs) Energy= -186.46502 (Hartree) Temperature= 1351.315 (Given Temp.= 728.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.03322 -0.14378 -0.29415 -0.04089 0.05196 -0.00026 -793.00605 -45.45053 -131.12113 0.02501 0.00000 0.00000 0.00000 + C 1.26796 -0.00829 -0.39559 0.06018 -0.07674 0.01272 -1869.28866 92.91384 -1730.58056 -0.01963 0.00000 0.00000 0.00000 + C 7.70257 1.09887 -0.25386 -0.00569 0.04801 -0.01090 556.94341 -556.94204 -116.55036 -0.01925 0.00000 0.00000 0.00000 + C 0.61660 1.18673 -0.27185 -0.02772 -0.00963 -0.00203 -899.46232 509.43812 -1096.74552 0.02643 0.00000 0.00000 0.00000 + C 1.48295 0.06774 10.27717 0.05778 -0.02400 -0.01498 637.80734 403.56090 -673.10856 -0.00759 0.00000 0.00000 0.00000 + C 4.36935 0.15200 10.38530 -0.01930 -0.01850 0.00202 -398.21166 657.46771 2852.14285 -0.00266 0.00000 0.00000 0.00000 + C 2.21137 1.26599 10.35307 0.00249 0.04186 -0.03083 366.00157 -730.45635 -1139.57313 0.01460 0.00000 0.00000 0.00000 + C 3.64472 1.40313 10.34386 0.00309 -0.05462 0.01972 2463.72610 -496.96782 1584.09051 -0.01254 0.00000 0.00000 0.00000 + C 6.96897 2.34916 -0.33022 0.00666 0.00146 -0.00205 560.69125 1176.29942 -1503.47102 -0.02598 0.00000 0.00000 0.00000 + C 1.33828 2.39372 -0.19996 -0.02699 0.01864 -0.03857 138.06950 204.36065 -564.29709 -0.00316 0.00000 0.00000 0.00000 + C 7.70134 3.62105 -0.40436 0.01897 -0.09109 0.01007 -552.09113 -163.78179 -725.07468 0.02356 0.00000 0.00000 0.00000 + C 0.59302 3.59107 -0.40590 0.01864 0.04649 0.01998 -923.88486 1760.68473 -1216.30024 -0.01648 0.00000 0.00000 0.00000 + C 1.48978 2.49479 10.12025 0.02485 0.01963 0.04732 1188.98861 669.88361 -266.53221 -0.00243 0.00000 0.00000 0.00000 + C 4.38447 2.59930 10.48782 0.01595 -0.02437 -0.03212 -776.76897 -1017.54927 604.59841 0.01694 0.00000 0.00000 0.00000 + C 2.29690 3.72394 10.14597 -0.06054 0.02279 0.03144 340.00755 789.11985 -641.26129 -0.03235 0.00000 0.00000 0.00000 + C 3.70875 3.79770 10.40152 -0.04564 0.03140 -0.01660 427.66666 498.59399 1239.06736 0.01227 0.00000 0.00000 0.00000 + C 2.78286 -0.06265 -0.31800 -0.09393 -0.09501 0.00475 1066.22072 -453.29040 -329.30408 0.00590 0.00000 0.00000 0.00000 + C 5.59981 -0.14790 -0.23698 0.00552 0.05414 -0.00376 102.73474 -262.19101 2044.67143 -0.00900 0.00000 0.00000 0.00000 + C 3.41345 1.07605 -0.36779 0.08632 0.10220 0.02303 -1221.48068 -173.04319 96.57440 0.00564 0.00000 0.00000 0.00000 + C 4.92106 1.12017 -0.22129 -0.06523 -0.02497 -0.02463 86.18334 -284.60778 -1102.25479 -0.02009 0.00000 0.00000 0.00000 + C 5.75957 0.05509 10.37178 0.03355 0.02322 -0.01628 472.37525 761.88612 -772.86796 0.01686 0.00000 0.00000 0.00000 + C 0.08070 0.14934 10.20727 0.03224 -0.01966 0.01340 555.17914 -822.57073 745.12907 0.02143 0.00000 0.00000 0.00000 + C 6.47553 1.26451 10.22456 -0.00854 0.03967 0.02832 -19.79461 173.16490 393.17205 0.00282 0.00000 0.00000 0.00000 + C -0.63357 1.33078 10.28345 -0.00752 0.02015 -0.00682 323.95010 -204.70360 -1903.72251 0.01028 0.00000 0.00000 0.00000 + C 2.72682 2.39667 -0.33834 0.00362 -0.07913 0.01735 -485.96274 -83.88094 471.98510 0.00593 0.00000 0.00000 0.00000 + C 5.52127 2.36130 -0.35548 0.05852 0.00226 0.01964 -1696.35549 -1295.97034 1319.34391 0.01347 0.00000 0.00000 0.00000 + C 3.44543 3.52422 -0.19527 0.01357 0.10621 -0.02878 -1517.47179 757.47668 1529.81354 -0.00508 0.00000 0.00000 0.00000 + C 4.85456 3.61725 -0.28465 -0.01154 -0.05484 0.00348 -248.03420 -1672.54734 1555.12960 0.01275 0.00000 0.00000 0.00000 + C 5.79854 2.52927 10.32069 0.02383 0.01374 0.01086 1431.93655 394.18745 230.76575 -0.02256 0.00000 0.00000 0.00000 + C 0.06378 2.55770 10.34527 0.02743 0.02631 -0.03820 -648.68809 252.12902 -1704.72895 -0.02439 0.00000 0.00000 0.00000 + C 6.56090 3.79589 10.31842 -0.07121 -0.02747 0.00600 255.55626 -200.67905 1229.51222 -0.00769 0.00000 0.00000 0.00000 + C -0.58095 3.86749 10.28727 -0.00859 -0.07009 -0.00304 1076.46316 -636.53480 -278.50214 0.01701 0.00000 0.00000 0.00000 +32 +time= 372.000 (fs) Energy= -186.47341 (Hartree) Temperature= 1392.863 (Given Temp.= 727.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.02365 -0.14209 -0.29546 -0.03055 0.04652 0.00133 -956.93485 169.01683 -131.47134 0.02428 0.00000 0.00000 0.00000 + C 1.25186 -0.01053 -0.41227 0.07026 -0.06780 0.01560 -1610.27857 -223.99112 -1668.09907 -0.02001 0.00000 0.00000 0.00000 + C 7.70787 1.09532 -0.25547 -0.01930 0.05599 -0.01403 530.26341 -355.75932 -160.84243 -0.01809 0.00000 0.00000 0.00000 + C 0.60652 1.19140 -0.28284 -0.01603 -0.01141 -0.00235 -1008.45935 466.75208 -1098.74619 0.02953 0.00000 0.00000 0.00000 + C 1.49167 0.07077 10.26986 0.05049 -0.02670 -0.01436 872.29040 302.28011 -730.96999 -0.00172 0.00000 0.00000 0.00000 + C 4.36460 0.15777 10.41374 0.00227 -0.02917 -0.00330 -475.44710 577.35221 2843.81799 0.00133 0.00000 0.00000 0.00000 + C 2.21511 1.26045 10.34047 0.01279 0.05400 -0.02635 374.15795 -553.63913 -1260.06525 0.00925 0.00000 0.00000 0.00000 + C 3.66934 1.39594 10.36042 -0.02811 -0.05109 0.01546 2462.10543 -719.23206 1656.11125 -0.00446 0.00000 0.00000 0.00000 + C 6.97482 2.36091 -0.34525 -0.00440 -0.01683 0.00446 584.89571 1175.46273 -1503.17628 -0.03157 0.00000 0.00000 0.00000 + C 1.33854 2.39652 -0.20716 -0.03751 0.02298 -0.03946 26.00832 280.01438 -720.02772 -0.00779 0.00000 0.00000 0.00000 + C 7.69663 3.61567 -0.41116 0.01391 -0.07453 0.00915 -470.66301 -538.35354 -679.37680 0.02745 0.00000 0.00000 0.00000 + C 0.58460 3.61049 -0.41717 0.02523 0.02582 0.02082 -841.65464 1942.07374 -1126.87171 -0.01503 0.00000 0.00000 0.00000 + C 1.50263 2.50226 10.11955 0.01583 0.01274 0.04385 1284.50737 746.89653 -69.91702 -0.00706 0.00000 0.00000 0.00000 + C 4.37741 2.58818 10.49251 0.03591 -0.00303 -0.03062 -706.48140 -1112.09905 468.61939 0.01178 0.00000 0.00000 0.00000 + C 2.29778 3.73272 10.14089 -0.05244 0.01813 0.03455 88.46330 878.46835 -507.92099 -0.02982 0.00000 0.00000 0.00000 + C 3.71112 3.80395 10.41316 -0.04819 0.02003 -0.01748 237.02157 625.11688 1163.37240 0.00754 0.00000 0.00000 0.00000 + C 2.78959 -0.07107 -0.32108 -0.10678 -0.08282 0.00405 672.81159 -842.34527 -307.84185 0.00671 0.00000 0.00000 0.00000 + C 5.60105 -0.14828 -0.21681 -0.00475 0.04097 -0.00977 124.89080 -37.46016 2017.23283 -0.01205 0.00000 0.00000 0.00000 + C 3.40486 1.07854 -0.36588 0.09035 0.09591 0.02200 -858.50488 249.30077 190.92583 0.00295 0.00000 0.00000 0.00000 + C 4.91923 1.11631 -0.23326 -0.07192 -0.03323 -0.01647 -183.19657 -385.87667 -1197.40097 -0.01445 0.00000 0.00000 0.00000 + C 5.76565 0.06362 10.36343 0.02374 0.01307 -0.00753 607.93430 853.17571 -835.50422 0.01227 0.00000 0.00000 0.00000 + C 0.08755 0.14036 10.21523 0.02981 -0.00980 0.00849 684.87623 -898.83117 795.98818 0.01838 0.00000 0.00000 0.00000 + C 6.47498 1.26787 10.22964 0.00115 0.03940 0.02287 -54.88019 335.68257 507.57741 0.00925 0.00000 0.00000 0.00000 + C -0.63066 1.32958 10.26425 -0.00589 0.01518 -0.00272 291.08001 -120.46051 -1920.76050 0.00628 0.00000 0.00000 0.00000 + C 2.72214 2.39257 -0.33293 0.00431 -0.06949 0.01683 -468.17048 -409.61880 540.73551 0.00766 0.00000 0.00000 0.00000 + C 5.50681 2.34851 -0.34155 0.07685 0.01436 0.01353 -1445.18153 -1279.10724 1392.59106 0.01760 0.00000 0.00000 0.00000 + C 3.43090 3.53613 -0.18125 0.02600 0.08644 -0.03134 -1452.65155 1190.91151 1402.20342 -0.00491 0.00000 0.00000 0.00000 + C 4.85161 3.59837 -0.26905 -0.01569 -0.03291 0.00585 -294.15045 -1888.86556 1560.37288 0.00772 0.00000 0.00000 0.00000 + C 5.81376 2.53376 10.32343 0.00335 0.01167 0.01424 1521.83924 448.54379 274.16584 -0.02226 0.00000 0.00000 0.00000 + C 0.05846 2.56130 10.32675 0.04191 0.01658 -0.03632 -531.80767 359.12641 -1852.31473 -0.02108 0.00000 0.00000 0.00000 + C 6.56050 3.79276 10.33089 -0.06105 -0.01899 0.00096 -39.48331 -312.75171 1247.05269 -0.01000 0.00000 0.00000 0.00000 + C -0.57060 3.85827 10.28438 -0.02173 -0.06204 -0.00176 1034.79991 -921.78331 -289.45961 0.02032 0.00000 0.00000 0.00000 +32 +time= 373.000 (fs) Energy= -186.47949 (Hartree) Temperature= 1408.475 (Given Temp.= 726.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.01294 -0.13851 -0.29670 -0.01761 0.03758 0.00234 -1071.01936 358.20040 -124.47503 0.02196 0.00000 0.00000 0.00000 + C 1.23883 -0.01553 -0.42811 0.07703 -0.05374 0.01849 -1302.25413 -499.93853 -1584.06061 -0.01939 0.00000 0.00000 0.00000 + C 7.71232 1.09410 -0.25764 -0.03200 0.06019 -0.01686 444.61675 -121.40695 -216.60449 -0.01579 0.00000 0.00000 0.00000 + C 0.59589 1.19554 -0.29379 -0.00272 -0.01354 -0.00300 -1062.26514 414.27672 -1095.30736 0.03034 0.00000 0.00000 0.00000 + C 1.50236 0.07266 10.26205 0.04055 -0.02708 -0.01348 1069.39860 188.95432 -781.26680 0.00451 0.00000 0.00000 0.00000 + C 4.36000 0.16227 10.44171 0.02407 -0.04102 -0.00868 -460.39827 450.59051 2796.24248 0.00547 0.00000 0.00000 0.00000 + C 2.21933 1.25720 10.32693 0.02188 0.06312 -0.02107 422.25038 -325.08292 -1353.33007 0.00330 0.00000 0.00000 0.00000 + C 3.69251 1.38674 10.37742 -0.05713 -0.04345 0.01054 2317.15737 -920.60916 1699.83472 0.00443 0.00000 0.00000 0.00000 + C 6.98042 2.37184 -0.35992 -0.01455 -0.03434 0.01094 559.84712 1092.23810 -1466.89253 -0.03479 0.00000 0.00000 0.00000 + C 1.33726 2.40023 -0.21590 -0.04525 0.02400 -0.03970 -128.42897 371.12892 -873.62505 -0.01163 0.00000 0.00000 0.00000 + C 7.69255 3.60729 -0.41749 0.00793 -0.05106 0.00862 -407.84355 -838.20621 -633.66060 0.02939 0.00000 0.00000 0.00000 + C 0.57732 3.63074 -0.42744 0.02895 0.00298 0.02118 -727.89425 2024.97821 -1027.84318 -0.01151 0.00000 0.00000 0.00000 + C 1.51597 2.51016 10.12066 0.00676 0.00618 0.03932 1334.24076 790.33149 111.11691 -0.01143 0.00000 0.00000 0.00000 + C 4.37191 2.57707 10.49588 0.05169 0.01892 -0.02868 -550.41641 -1111.27158 337.13165 0.00573 0.00000 0.00000 0.00000 + C 2.29650 3.74215 10.13729 -0.04209 0.01305 0.03724 -128.08760 942.48136 -359.86871 -0.02615 0.00000 0.00000 0.00000 + C 3.71148 3.81095 10.42393 -0.04868 0.00683 -0.01824 36.17425 699.99176 1077.60045 0.00229 0.00000 0.00000 0.00000 + C 2.79185 -0.08280 -0.32395 -0.11135 -0.05779 0.00261 225.96179 -1172.66380 -287.55432 0.00659 0.00000 0.00000 0.00000 + C 5.60209 -0.14696 -0.19728 -0.01557 0.02652 -0.01565 103.91567 131.37309 1952.93775 -0.01440 0.00000 0.00000 0.00000 + C 3.40009 1.08495 -0.36309 0.08642 0.07785 0.02084 -476.89747 640.49226 279.01917 -0.00106 0.00000 0.00000 0.00000 + C 4.91446 1.11114 -0.24577 -0.07496 -0.03790 -0.00859 -476.56190 -517.83162 -1250.81877 -0.00838 0.00000 0.00000 0.00000 + C 5.77263 0.07259 10.35486 0.01268 0.00261 0.00163 698.25769 896.70738 -856.48803 0.00650 0.00000 0.00000 0.00000 + C 0.09554 0.13107 10.22344 0.02567 -0.00108 0.00353 799.22993 -928.33684 821.36012 0.01400 0.00000 0.00000 0.00000 + C 6.47449 1.27280 10.23559 0.01165 0.03768 0.01727 -49.47707 493.58714 595.49176 0.01554 0.00000 0.00000 0.00000 + C -0.62802 1.32901 10.24516 -0.00293 0.00940 0.00145 263.41217 -56.63317 -1908.99506 0.00155 0.00000 0.00000 0.00000 + C 2.71769 2.38567 -0.32690 0.00621 -0.05396 0.01665 -444.83007 -690.32615 603.41051 0.00870 0.00000 0.00000 0.00000 + C 5.49569 2.33647 -0.32724 0.08967 0.02425 0.00761 -1112.05490 -1204.78251 1431.52348 0.02054 0.00000 0.00000 0.00000 + C 3.41762 3.55145 -0.16868 0.03526 0.05822 -0.03334 -1328.42118 1531.93116 1256.63236 -0.00355 0.00000 0.00000 0.00000 + C 4.84806 3.57835 -0.25339 -0.01757 -0.00926 0.00815 -355.09000 -2001.51831 1565.75238 0.00296 0.00000 0.00000 0.00000 + C 5.82893 2.53867 10.32672 -0.01698 0.00886 0.01721 1517.43759 491.14524 329.37513 -0.02019 0.00000 0.00000 0.00000 + C 0.05493 2.56553 10.30695 0.05443 0.00447 -0.03350 -353.18350 422.99109 -1979.45375 -0.01654 0.00000 0.00000 0.00000 + C 6.55760 3.78889 10.34325 -0.04788 -0.00922 -0.00414 -289.90031 -387.06590 1236.08275 -0.01217 0.00000 0.00000 0.00000 + C -0.56127 3.84661 10.28144 -0.03391 -0.04926 -0.00048 933.12401 -1165.72549 -293.26726 0.02315 0.00000 0.00000 0.00000 +32 +time= 374.000 (fs) Energy= -186.48152 (Hartree) Temperature= 1384.895 (Given Temp.= 725.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 7.00170 -0.13345 -0.29783 -0.00381 0.02702 0.00295 -1123.68617 505.64086 -112.64184 0.01838 0.00000 0.00000 0.00000 + C 1.22920 -0.02264 -0.44291 0.08147 -0.03544 0.02116 -962.97756 -711.01382 -1479.55217 -0.01814 0.00000 0.00000 0.00000 + C 7.71537 1.09537 -0.26045 -0.04291 0.06059 -0.01938 305.47245 127.38517 -281.78509 -0.01280 0.00000 0.00000 0.00000 + C 0.58535 1.19906 -0.30467 0.01080 -0.01560 -0.00389 -1054.07648 351.29256 -1087.71524 0.02920 0.00000 0.00000 0.00000 + C 1.51453 0.07340 10.25382 0.02878 -0.02446 -0.01226 1216.16331 74.57739 -822.33951 0.01067 0.00000 0.00000 0.00000 + C 4.35646 0.16502 10.46880 0.04389 -0.05309 -0.01362 -353.36996 274.34456 2709.84559 0.00958 0.00000 0.00000 0.00000 + C 2.22438 1.25660 10.31278 0.02909 0.06842 -0.01521 504.26766 -60.56839 -1415.08640 -0.00285 0.00000 0.00000 0.00000 + C 3.71293 1.37592 10.39454 -0.08168 -0.03130 0.00530 2041.02760 -1081.88757 1712.10790 0.01329 0.00000 0.00000 0.00000 + C 6.98532 2.38115 -0.37387 -0.02377 -0.05024 0.01706 490.11459 931.68644 -1395.44372 -0.03553 0.00000 0.00000 0.00000 + C 1.33414 2.40486 -0.22610 -0.04955 0.02212 -0.03925 -311.44161 462.70231 -1020.42745 -0.01501 0.00000 0.00000 0.00000 + C 7.68888 3.59697 -0.42336 0.00260 -0.02361 0.00838 -367.89854 -1032.18389 -586.86350 0.02969 0.00000 0.00000 0.00000 + C 0.57136 3.65074 -0.43667 0.02925 -0.02136 0.02106 -596.01966 2000.38228 -922.43085 -0.00624 0.00000 0.00000 0.00000 + C 1.52935 2.51818 10.12336 -0.00195 0.00016 0.03393 1337.74638 801.27974 270.16777 -0.01539 0.00000 0.00000 0.00000 + C 4.36862 2.56693 10.49801 0.06228 0.03836 -0.02648 -328.59523 -1013.55868 213.47817 -0.00096 0.00000 0.00000 0.00000 + C 2.29352 3.75194 10.13528 -0.03012 0.00737 0.03936 -298.14267 978.82385 -200.80590 -0.02135 0.00000 0.00000 0.00000 + C 3.70985 3.81810 10.43377 -0.04697 -0.00676 -0.01886 -163.89447 715.25579 983.26826 -0.00303 0.00000 0.00000 0.00000 + C 2.78951 -0.09668 -0.32667 -0.11025 -0.02378 0.00064 -234.28377 -1388.11953 -271.65466 0.00566 0.00000 0.00000 0.00000 + C 5.60248 -0.14459 -0.17875 -0.02591 0.01223 -0.02115 38.27331 237.62524 1853.30911 -0.01585 0.00000 0.00000 0.00000 + C 3.39895 1.09443 -0.35949 0.07662 0.05187 0.01939 -114.13811 947.81629 359.30420 -0.00558 0.00000 0.00000 0.00000 + C 4.90672 1.10450 -0.25840 -0.07364 -0.03764 -0.00115 -774.96884 -663.70807 -1263.32608 -0.00259 0.00000 0.00000 0.00000 + C 5.78000 0.08150 10.34652 0.00196 -0.00732 0.01066 737.55747 891.11241 -834.28978 0.00001 0.00000 0.00000 0.00000 + C 0.10444 0.12191 10.23165 0.02016 0.00582 -0.00142 889.92465 -915.91648 820.88715 0.00855 0.00000 0.00000 0.00000 + C 6.47448 1.27919 10.24215 0.02184 0.03432 0.01167 -0.78970 639.01248 655.38855 0.02110 0.00000 0.00000 0.00000 + C -0.62556 1.32884 10.22647 0.00114 0.00353 0.00565 246.68166 -17.08333 -1868.40481 -0.00355 0.00000 0.00000 0.00000 + C 2.71358 2.37668 -0.32029 0.00789 -0.03446 0.01654 -411.26590 -898.84700 660.63432 0.00905 0.00000 0.00000 0.00000 + C 5.48845 2.32563 -0.31287 0.09631 0.03047 0.00211 -724.43709 -1083.52756 1436.65869 0.02173 0.00000 0.00000 0.00000 + C 3.40602 3.56888 -0.15771 0.04225 0.02401 -0.03435 -1159.80735 1742.62440 1097.18618 -0.00083 0.00000 0.00000 0.00000 + C 4.84386 3.55832 -0.23768 -0.01742 0.01391 0.01016 -420.60204 -2003.10587 1570.67189 -0.00114 0.00000 0.00000 0.00000 + C 5.84314 2.54385 10.33066 -0.03612 0.00543 0.01963 1420.34179 518.53889 393.88884 -0.01645 0.00000 0.00000 0.00000 + C 0.05369 2.56986 10.28615 0.06452 -0.00937 -0.03003 -123.71567 433.61174 -2080.76104 -0.01117 0.00000 0.00000 0.00000 + C 6.55279 3.78471 10.35521 -0.03294 0.00132 -0.00910 -480.75176 -417.82379 1196.64844 -0.01387 0.00000 0.00000 0.00000 + C -0.55350 3.83315 10.27854 -0.04406 -0.03245 0.00084 777.29171 -1346.36840 -289.91700 0.02541 0.00000 0.00000 0.00000 +32 +time= 375.000 (fs) Energy= -186.47923 (Hartree) Temperature= 1317.478 (Given Temp.= 724.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.99058 -0.12741 -0.29881 0.00901 0.01646 0.00329 -1112.11492 603.79297 -97.92388 0.01406 0.00000 0.00000 0.00000 + C 1.22314 -0.03103 -0.45648 0.08410 -0.01448 0.02348 -606.93074 -838.63835 -1357.45562 -0.01658 0.00000 0.00000 0.00000 + C 7.71660 1.09909 -0.26399 -0.05117 0.05755 -0.02153 122.85016 371.77343 -354.18234 -0.00950 0.00000 0.00000 0.00000 + C 0.57551 1.20185 -0.31544 0.02303 -0.01719 -0.00496 -984.50436 279.10467 -1077.41400 0.02657 0.00000 0.00000 0.00000 + C 1.52757 0.07313 10.24530 0.01609 -0.01845 -0.01074 1304.40023 -27.12456 -852.61399 0.01638 0.00000 0.00000 0.00000 + C 4.35481 0.16553 10.49469 0.05963 -0.06366 -0.01816 -165.55089 50.87047 2588.80500 0.01337 0.00000 0.00000 0.00000 + C 2.23049 1.25880 10.29835 0.03408 0.06942 -0.00910 610.94732 220.34558 -1443.11703 -0.00871 0.00000 0.00000 0.00000 + C 3.72951 1.36408 10.41147 -0.09981 -0.01532 0.00005 1658.19816 -1183.63498 1692.41178 0.02106 0.00000 0.00000 0.00000 + C 6.98913 2.38819 -0.38679 -0.03187 -0.06352 0.02257 381.22048 703.97298 -1292.13720 -0.03395 0.00000 0.00000 0.00000 + C 1.32908 2.41028 -0.23767 -0.05009 0.01791 -0.03813 -506.30461 541.86448 -1156.19641 -0.01817 0.00000 0.00000 0.00000 + C 7.68539 3.58593 -0.42875 -0.00104 0.00475 0.00834 -348.36892 -1103.74403 -538.52359 0.02868 0.00000 0.00000 0.00000 + C 0.56674 3.66939 -0.44481 0.02610 -0.04612 0.02051 -462.14397 1864.87978 -814.20698 0.00016 0.00000 0.00000 0.00000 + C 1.54232 2.52600 10.12738 -0.00996 -0.00509 0.02793 1297.53241 782.58140 402.20695 -0.01871 0.00000 0.00000 0.00000 + C 4.36796 2.55861 10.49902 0.06719 0.05267 -0.02415 -66.21997 -832.43254 100.13763 -0.00791 0.00000 0.00000 0.00000 + C 2.28938 3.76179 10.13493 -0.01725 0.00103 0.04079 -413.95026 985.31628 -35.25113 -0.01553 0.00000 0.00000 0.00000 + C 3.70633 3.82481 10.44259 -0.04291 -0.01954 -0.01917 -351.74807 670.39147 882.44847 -0.00791 0.00000 0.00000 0.00000 + C 2.78272 -0.11120 -0.32929 -0.10576 0.01355 -0.00161 -678.90875 -1451.77664 -262.53989 0.00423 0.00000 0.00000 0.00000 + C 5.60179 -0.14177 -0.16152 -0.03497 -0.00082 -0.02603 -68.45928 281.81713 1722.17548 -0.01647 0.00000 0.00000 0.00000 + C 3.40097 1.10579 -0.35520 0.06302 0.02288 0.01749 201.60837 1136.82883 429.79607 -0.00955 0.00000 0.00000 0.00000 + C 4.89614 1.09648 -0.27078 -0.06742 -0.03221 0.00580 -1057.03857 -801.46715 -1237.60496 0.00240 0.00000 0.00000 0.00000 + C 5.78728 0.08989 10.33881 -0.00711 -0.01593 0.01927 727.82822 839.71791 -770.65057 -0.00660 0.00000 0.00000 0.00000 + C 0.11395 0.11321 10.23960 0.01365 0.01068 -0.00635 950.82455 -870.04498 795.23102 0.00243 0.00000 0.00000 0.00000 + C 6.47536 1.28683 10.24902 0.03061 0.02929 0.00647 88.48705 763.79025 687.18959 0.02540 0.00000 0.00000 0.00000 + C -0.62310 1.32882 10.20847 0.00599 -0.00185 0.00981 245.40697 -2.25325 -1800.29168 -0.00849 0.00000 0.00000 0.00000 + C 2.70989 2.36650 -0.31317 0.00817 -0.01314 0.01621 -369.08454 -1017.93156 712.22755 0.00865 0.00000 0.00000 0.00000 + C 5.48531 2.31630 -0.29876 0.09658 0.03251 -0.00280 -313.51143 -932.93359 1410.59137 0.02081 0.00000 0.00000 0.00000 + C 3.39643 3.58686 -0.14841 0.04761 -0.01267 -0.03409 -959.21212 1798.64166 930.35352 0.00298 0.00000 0.00000 0.00000 + C 4.83904 3.53934 -0.22194 -0.01529 0.03463 0.01164 -481.57928 -1897.95816 1574.21886 -0.00431 0.00000 0.00000 0.00000 + C 5.85552 2.54913 10.33531 -0.05314 0.00150 0.02143 1238.57157 528.17690 464.52845 -0.01132 0.00000 0.00000 0.00000 + C 0.05512 2.57371 10.26461 0.07171 -0.02355 -0.02626 142.83438 384.87163 -2153.26124 -0.00554 0.00000 0.00000 0.00000 + C 6.54676 3.78069 10.36652 -0.01750 0.01205 -0.01372 -603.68342 -402.36143 1130.57044 -0.01482 0.00000 0.00000 0.00000 + C -0.54771 3.81868 10.27575 -0.05133 -0.01323 0.00220 578.60423 -1446.43658 -279.52166 0.02691 0.00000 0.00000 0.00000 +32 +time= 376.000 (fs) Energy= -186.47422 (Hartree) Temperature= 1215.715 (Given Temp.= 723.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.98015 -0.12088 -0.29963 0.01943 0.00700 0.00352 -1042.64110 653.05858 -81.70853 0.00945 0.00000 0.00000 0.00000 + C 1.22067 -0.03976 -0.46870 0.08479 0.00710 0.02530 -246.46434 -872.94814 -1221.89545 -0.01474 0.00000 0.00000 0.00000 + C 7.71571 1.10504 -0.26831 -0.05594 0.05140 -0.02332 -89.20801 595.24827 -431.50187 -0.00613 0.00000 0.00000 0.00000 + C 0.56689 1.20386 -0.32610 0.03268 -0.01805 -0.00607 -861.66799 200.82747 -1065.95011 0.02290 0.00000 0.00000 0.00000 + C 1.54088 0.07211 10.23658 0.00333 -0.00915 -0.00895 1331.52038 -101.48322 -871.33079 0.02121 0.00000 0.00000 0.00000 + C 4.35563 0.16343 10.51908 0.06974 -0.07062 -0.02254 82.25388 -209.95404 2438.50956 0.01654 0.00000 0.00000 0.00000 + C 2.23780 1.26377 10.28398 0.03678 0.06610 -0.00295 731.78484 496.64846 -1437.75707 -0.01381 0.00000 0.00000 0.00000 + C 3.74153 1.35197 10.42789 -0.11024 0.00256 -0.00492 1202.76075 -1211.18733 1642.71542 0.02685 0.00000 0.00000 0.00000 + C 6.99153 2.39244 -0.39841 -0.03845 -0.07291 0.02728 240.15980 424.47572 -1162.20325 -0.03046 0.00000 0.00000 0.00000 + C 1.32212 2.41627 -0.25044 -0.04699 0.01205 -0.03629 -695.44756 598.84449 -1277.51404 -0.02102 0.00000 0.00000 0.00000 + C 7.68197 3.57541 -0.43364 -0.00288 0.03107 0.00839 -342.32414 -1051.88933 -488.74810 0.02656 0.00000 0.00000 0.00000 + C 0.56332 3.68561 -0.45188 0.02016 -0.06954 0.01960 -342.19619 1622.07168 -706.74861 0.00689 0.00000 0.00000 0.00000 + C 1.55451 2.53339 10.13242 -0.01701 -0.00933 0.02155 1218.73936 738.77292 504.07498 -0.02115 0.00000 0.00000 0.00000 + C 4.37005 2.55267 10.49900 0.06648 0.06037 -0.02167 209.44716 -593.37596 -1.23582 -0.01458 0.00000 0.00000 0.00000 + C 2.28466 3.77139 10.13625 -0.00426 -0.00602 0.04152 -472.02983 960.47677 131.87918 -0.00896 0.00000 0.00000 0.00000 + C 3.70117 3.83052 10.45037 -0.03654 -0.03053 -0.01907 -516.17717 571.02175 778.30657 -0.01193 0.00000 0.00000 0.00000 + C 2.77182 -0.12474 -0.33191 -0.09876 0.04825 -0.00377 -1089.74333 -1353.83322 -261.41277 0.00243 0.00000 0.00000 0.00000 + C 5.59970 -0.13907 -0.14587 -0.04202 -0.01192 -0.03015 -208.87602 270.15006 1565.35375 -0.01640 0.00000 0.00000 0.00000 + C 3.40549 1.11776 -0.35031 0.04689 -0.00488 0.01513 452.41912 1196.55346 488.31209 -0.01202 0.00000 0.00000 0.00000 + C 4.88314 1.08739 -0.28255 -0.05609 -0.02239 0.01240 -1300.54952 -909.08159 -1177.58357 0.00638 0.00000 0.00000 0.00000 + C 5.79406 0.09740 10.33212 -0.01380 -0.02258 0.02710 677.45105 750.06224 -669.49844 -0.01272 0.00000 0.00000 0.00000 + C 0.12374 0.10520 10.24706 0.00667 0.01361 -0.01118 978.43387 -800.92681 745.88075 -0.00388 0.00000 0.00000 0.00000 + C 6.47747 1.29544 10.25595 0.03701 0.02271 0.00182 210.57477 860.60183 693.22525 0.02805 0.00000 0.00000 0.00000 + C -0.62048 1.32872 10.19140 0.01122 -0.00640 0.01383 262.57910 -9.75324 -1707.34154 -0.01276 0.00000 0.00000 0.00000 + C 2.70664 2.35609 -0.30560 0.00671 0.00801 0.01542 -324.93257 -1041.50796 757.21357 0.00755 0.00000 0.00000 0.00000 + C 5.48621 2.30857 -0.28519 0.09072 0.03080 -0.00723 89.16583 -773.03396 1357.57524 0.01776 0.00000 0.00000 0.00000 + C 3.38906 3.60380 -0.14077 0.05109 -0.04747 -0.03256 -736.99144 1694.01759 764.02771 0.00717 0.00000 0.00000 0.00000 + C 4.83374 3.52233 -0.20619 -0.01131 0.05152 0.01237 -529.68452 -1700.98065 1575.18842 -0.00632 0.00000 0.00000 0.00000 + C 5.86538 2.55432 10.34069 -0.06710 -0.00260 0.02251 985.61157 518.71340 538.09194 -0.00527 0.00000 0.00000 0.00000 + C 0.05943 2.57649 10.24265 0.07558 -0.03634 -0.02241 430.76117 277.59452 -2196.87575 -0.00027 0.00000 0.00000 0.00000 + C 6.54019 3.77727 10.37693 -0.00269 0.02212 -0.01785 -657.19091 -341.43316 1041.32864 -0.01479 0.00000 0.00000 0.00000 + C -0.54419 3.80411 10.27312 -0.05518 0.00617 0.00355 352.46200 -1457.75060 -262.37735 0.02748 0.00000 0.00000 0.00000 +32 +time= 377.000 (fs) Energy= -186.46938 (Hartree) Temperature= 1100.948 (Given Temp.= 722.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.97087 -0.11429 -0.30027 0.02655 -0.00092 0.00374 -928.34299 659.38431 -64.67811 0.00494 0.00000 0.00000 0.00000 + C 1.22174 -0.04791 -0.47948 0.08278 0.02678 0.02663 106.49254 -814.54138 -1077.71057 -0.01256 0.00000 0.00000 0.00000 + C 7.71257 1.11288 -0.27343 -0.05657 0.04264 -0.02469 -313.55489 783.98950 -511.71667 -0.00284 0.00000 0.00000 0.00000 + C 0.55990 1.20506 -0.33665 0.03879 -0.01808 -0.00712 -699.65829 120.65467 -1054.57101 0.01860 0.00000 0.00000 0.00000 + C 1.55388 0.07076 10.22780 -0.00877 0.00275 -0.00699 1299.95965 -135.23898 -878.23460 0.02483 0.00000 0.00000 0.00000 + C 4.35926 0.15853 10.54172 0.07324 -0.07218 -0.02675 362.92492 -489.91169 2264.22988 0.01879 0.00000 0.00000 0.00000 + C 2.24637 1.27125 10.26996 0.03723 0.05882 0.00308 856.49447 748.48911 -1401.09352 -0.01779 0.00000 0.00000 0.00000 + C 3.74867 1.34037 10.44356 -0.11232 0.01958 -0.00937 713.95548 -1159.78015 1567.02378 0.03008 0.00000 0.00000 0.00000 + C 6.99229 2.39358 -0.40853 -0.04298 -0.07710 0.03105 75.71989 113.72944 -1012.02359 -0.02551 0.00000 0.00000 0.00000 + C 1.31349 2.42254 -0.26426 -0.04075 0.00510 -0.03372 -862.87655 627.51054 -1381.78099 -0.02319 0.00000 0.00000 0.00000 + C 7.67854 3.56651 -0.43802 -0.00349 0.05293 0.00856 -342.42828 -889.99479 -438.12744 0.02345 0.00000 0.00000 0.00000 + C 0.56083 3.69846 -0.45791 0.01268 -0.08929 0.01837 -248.65268 1284.46636 -603.18953 0.01307 0.00000 0.00000 0.00000 + C 1.56559 2.54015 10.13817 -0.02282 -0.01245 0.01510 1108.31886 675.79472 574.56002 -0.02246 0.00000 0.00000 0.00000 + C 4.37478 2.54939 10.49811 0.06065 0.06137 -0.01906 472.55063 -327.89949 -89.32072 -0.02037 0.00000 0.00000 0.00000 + C 2.27993 3.78043 10.13921 0.00798 -0.01350 0.04155 -473.38077 903.45391 296.14102 -0.00209 0.00000 0.00000 0.00000 + C 3.69469 3.83479 10.45712 -0.02789 -0.03920 -0.01852 -647.20318 427.55718 674.38186 -0.01482 0.00000 0.00000 0.00000 + C 2.75728 -0.13585 -0.33459 -0.08864 0.07548 -0.00528 -1454.25420 -1111.86043 -267.94061 0.00025 0.00000 0.00000 0.00000 + C 5.59598 -0.13694 -0.13197 -0.04653 -0.02076 -0.03349 -372.59984 212.54063 1389.75265 -0.01577 0.00000 0.00000 0.00000 + C 3.41177 1.12912 -0.34498 0.02875 -0.02850 0.01244 627.68532 1136.16391 533.22245 -0.01250 0.00000 0.00000 0.00000 + C 4.86829 1.07770 -0.29343 -0.03999 -0.00990 0.01867 -1484.46525 -969.30641 -1087.32550 0.00941 0.00000 0.00000 0.00000 + C 5.80004 0.10372 10.32675 -0.01771 -0.02683 0.03383 598.42219 632.87514 -536.70095 -0.01774 0.00000 0.00000 0.00000 + C 0.13346 0.09802 10.25381 -0.00040 0.01495 -0.01579 972.41018 -718.50957 675.13547 -0.00982 0.00000 0.00000 0.00000 + C 6.48101 1.30467 10.26272 0.04057 0.01493 -0.00212 353.86098 923.74620 677.10772 0.02886 0.00000 0.00000 0.00000 + C -0.61748 1.32837 10.17546 0.01651 -0.00986 0.01753 299.28887 -35.43028 -1593.35665 -0.01591 0.00000 0.00000 0.00000 + C 2.70378 2.34635 -0.29765 0.00388 0.02738 0.01404 -286.64210 -973.69902 794.18843 0.00600 0.00000 0.00000 0.00000 + C 5.49076 2.30235 -0.27237 0.07962 0.02655 -0.01113 454.88565 -621.67568 1282.14122 0.01291 0.00000 0.00000 0.00000 + C 3.38401 3.61824 -0.13471 0.05171 -0.07611 -0.03043 -504.38272 1443.67352 605.75200 0.01080 0.00000 0.00000 0.00000 + C 4.82817 3.50799 -0.19047 -0.00576 0.06387 0.01231 -557.73104 -1433.98038 1572.07137 -0.00708 0.00000 0.00000 0.00000 + C 5.87217 2.55923 10.34680 -0.07717 -0.00641 0.02290 679.49973 490.56624 611.32827 0.00113 0.00000 0.00000 0.00000 + C 0.06666 2.57769 10.22051 0.07561 -0.04594 -0.01838 723.35795 120.47937 -2213.60359 0.00406 0.00000 0.00000 0.00000 + C 6.53373 3.77487 10.38627 0.01055 0.03067 -0.02145 -645.87825 -239.95856 933.43862 -0.01372 0.00000 0.00000 0.00000 + C -0.54303 3.79027 10.27073 -0.05519 0.02330 0.00476 116.22371 -1383.28794 -239.10069 0.02696 0.00000 0.00000 0.00000 +32 +time= 378.000 (fs) Energy= -186.46751 (Hartree) Temperature= 997.380 (Given Temp.= 721.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.96301 -0.10798 -0.30075 0.03007 -0.00725 0.00406 -786.01380 631.05645 -47.11038 0.00080 0.00000 0.00000 0.00000 + C 1.22612 -0.05466 -0.48877 0.07682 0.04215 0.02748 438.36488 -675.52910 -929.51281 -0.00996 0.00000 0.00000 0.00000 + C 7.70726 1.12216 -0.27936 -0.05285 0.03156 -0.02564 -531.41215 927.76427 -592.86047 0.00037 0.00000 0.00000 0.00000 + C 0.55473 1.20549 -0.34709 0.04104 -0.01730 -0.00801 -516.18953 42.80482 -1044.18719 0.01399 0.00000 0.00000 0.00000 + C 1.56604 0.06957 10.21906 -0.01951 0.01592 -0.00498 1215.90709 -119.04578 -873.87522 0.02701 0.00000 0.00000 0.00000 + C 4.36572 0.15088 10.56243 0.06972 -0.06727 -0.03067 646.55772 -764.50780 2071.25087 0.01977 0.00000 0.00000 0.00000 + C 2.25613 1.28084 10.25660 0.03554 0.04833 0.00870 975.62088 959.23217 -1336.39015 -0.02038 0.00000 0.00000 0.00000 + C 3.75099 1.33000 10.45827 -0.10612 0.03317 -0.01305 231.58694 -1037.10520 1470.55481 0.03055 0.00000 0.00000 0.00000 + C 6.99127 2.39154 -0.41702 -0.04495 -0.07499 0.03382 -101.50820 -203.36928 -848.36676 -0.01957 0.00000 0.00000 0.00000 + C 1.30353 2.42879 -0.27893 -0.03224 -0.00241 -0.03041 -996.05137 624.81770 -1467.11601 -0.02421 0.00000 0.00000 0.00000 + C 7.67511 3.56009 -0.44189 -0.00377 0.06856 0.00878 -343.84160 -642.06842 -387.10803 0.01944 0.00000 0.00000 0.00000 + C 0.55895 3.70720 -0.46297 0.00532 -0.10289 0.01683 -187.95419 874.28267 -506.22156 0.01791 0.00000 0.00000 0.00000 + C 1.57534 2.54615 10.14431 -0.02724 -0.01431 0.00871 974.38193 600.06509 614.39041 -0.02256 0.00000 0.00000 0.00000 + C 4.38179 2.54873 10.49648 0.05045 0.05669 -0.01623 700.99489 -66.65912 -163.34920 -0.02470 0.00000 0.00000 0.00000 + C 2.27569 3.78858 10.14374 0.01863 -0.02093 0.04096 -423.36420 814.97190 453.66218 0.00459 0.00000 0.00000 0.00000 + C 3.68733 3.83732 10.46286 -0.01722 -0.04522 -0.01742 -736.25116 252.55257 574.07328 -0.01637 0.00000 0.00000 0.00000 + C 2.73968 -0.14350 -0.33738 -0.07401 0.09189 -0.00549 -1759.71668 -764.16108 -279.40711 -0.00218 0.00000 0.00000 0.00000 + C 5.59050 -0.13574 -0.11995 -0.04821 -0.02716 -0.03613 -547.50377 120.38439 1202.02571 -0.01481 0.00000 0.00000 0.00000 + C 3.41898 1.13890 -0.33934 0.00864 -0.04639 0.00967 720.90384 978.16344 563.76958 -0.01092 0.00000 0.00000 0.00000 + C 4.85238 1.06797 -0.30314 -0.02002 0.00321 0.02455 -1591.38671 -973.36304 -971.05738 0.01174 0.00000 0.00000 0.00000 + C 5.80508 0.10873 10.32296 -0.01884 -0.02859 0.03929 504.25681 500.41268 -379.45583 -0.02116 0.00000 0.00000 0.00000 + C 0.14281 0.09171 10.25967 -0.00718 0.01517 -0.02011 934.52017 -631.08912 585.84475 -0.01486 0.00000 0.00000 0.00000 + C 6.48606 1.31417 10.26916 0.04102 0.00655 -0.00534 505.27017 949.89553 643.23794 0.02786 0.00000 0.00000 0.00000 + C -0.61393 1.32763 10.16083 0.02146 -0.01222 0.02072 355.10568 -74.11432 -1462.87822 -0.01768 0.00000 0.00000 0.00000 + C 2.70117 2.33809 -0.28944 0.00056 0.04362 0.01203 -260.24295 -826.32152 821.49888 0.00419 0.00000 0.00000 0.00000 + C 5.49836 2.29745 -0.26048 0.06437 0.02124 -0.01456 760.95804 -490.79447 1189.13041 0.00687 0.00000 0.00000 0.00000 + C 3.38126 3.62905 -0.13011 0.04820 -0.09524 -0.02839 -275.79602 1081.02346 459.66736 0.01307 0.00000 0.00000 0.00000 + C 4.82256 3.49678 -0.17483 0.00104 0.07143 0.01146 -560.31439 -1121.39552 1563.39575 -0.00673 0.00000 0.00000 0.00000 + C 5.87558 2.56369 10.35362 -0.08254 -0.00941 0.02254 341.02132 446.27291 681.41739 0.00730 0.00000 0.00000 0.00000 + C 0.07669 2.57699 10.19845 0.07146 -0.05081 -0.01392 1003.16473 -70.41446 -2205.69849 0.00705 0.00000 0.00000 0.00000 + C 6.52794 3.77381 10.39438 0.02148 0.03675 -0.02441 -578.99993 -106.56999 811.59121 -0.01171 0.00000 0.00000 0.00000 + C -0.54415 3.77790 10.26862 -0.05110 0.03614 0.00559 -112.06843 -1237.19182 -210.91575 0.02527 0.00000 0.00000 0.00000 +32 +time= 379.000 (fs) Energy= -186.46994 (Hartree) Temperature= 921.307 (Given Temp.= 720.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.95668 -0.10221 -0.30103 0.03008 -0.01206 0.00444 -632.90646 576.60078 -28.84587 -0.00278 0.00000 0.00000 0.00000 + C 1.23344 -0.05944 -0.49659 0.06560 0.05139 0.02787 732.23379 -477.85084 -781.24403 -0.00705 0.00000 0.00000 0.00000 + C 7.70001 1.13235 -0.28609 -0.04499 0.01844 -0.02614 -724.43393 1018.77476 -673.25248 0.00348 0.00000 0.00000 0.00000 + C 0.55144 1.20520 -0.35744 0.03957 -0.01576 -0.00871 -329.36591 -29.00845 -1035.17924 0.00923 0.00000 0.00000 0.00000 + C 1.57693 0.06907 10.21047 -0.02821 0.02866 -0.00304 1088.50543 -49.79870 -859.36678 0.02762 0.00000 0.00000 0.00000 + C 4.37476 0.14082 10.58108 0.05963 -0.05636 -0.03429 903.36133 -1006.72508 1864.55565 0.01924 0.00000 0.00000 0.00000 + C 2.26693 1.29201 10.24412 0.03177 0.03571 0.01373 1080.82154 1116.93426 -1248.03955 -0.02143 0.00000 0.00000 0.00000 + C 3.74891 1.32139 10.47186 -0.09246 0.04183 -0.01583 -207.63739 -861.42842 1359.15847 0.02851 0.00000 0.00000 0.00000 + C 6.98848 2.38655 -0.42379 -0.04424 -0.06616 0.03551 -279.63835 -499.18176 -677.61803 -0.01303 0.00000 0.00000 0.00000 + C 1.29266 2.43469 -0.29425 -0.02232 -0.01009 -0.02648 -1087.10505 590.19382 -1532.06563 -0.02366 0.00000 0.00000 0.00000 + C 7.67165 3.55670 -0.44525 -0.00443 0.07706 0.00904 -345.46462 -338.72173 -336.17151 0.01465 0.00000 0.00000 0.00000 + C 0.55736 3.71142 -0.46715 -0.00044 -0.10850 0.01499 -158.92061 422.56729 -417.95280 0.02084 0.00000 0.00000 0.00000 + C 1.58359 2.55133 10.15056 -0.02998 -0.01497 0.00260 825.23132 518.20720 625.20115 -0.02146 0.00000 0.00000 0.00000 + C 4.39056 2.55038 10.49425 0.03679 0.04785 -0.01310 877.55191 165.70322 -222.67421 -0.02716 0.00000 0.00000 0.00000 + C 2.27238 3.79556 10.14976 0.02685 -0.02743 0.03981 -331.03354 697.74576 601.57150 0.01061 0.00000 0.00000 0.00000 + C 3.67956 3.83791 10.46766 -0.00490 -0.04851 -0.01585 -776.74341 59.24558 480.59524 -0.01658 0.00000 0.00000 0.00000 + C 2.71979 -0.14711 -0.34029 -0.05370 0.09664 -0.00406 -1989.64267 -361.39570 -290.60833 -0.00447 0.00000 0.00000 0.00000 + C 5.58329 -0.13568 -0.10988 -0.04705 -0.03116 -0.03822 -721.11268 5.53964 1007.74751 -0.01376 0.00000 0.00000 0.00000 + C 3.42625 1.14642 -0.33354 -0.01306 -0.05795 0.00705 727.23258 751.28611 580.47525 -0.00760 0.00000 0.00000 0.00000 + C 4.83629 1.05875 -0.31147 0.00237 0.01522 0.02985 -1609.20985 -921.63721 -833.01605 0.01364 0.00000 0.00000 0.00000 + C 5.80916 0.11238 10.32091 -0.01742 -0.02799 0.04340 407.85017 364.67585 -205.19449 -0.02269 0.00000 0.00000 0.00000 + C 0.15149 0.08626 10.26448 -0.01335 0.01464 -0.02402 868.27097 -544.50183 480.99284 -0.01857 0.00000 0.00000 0.00000 + C 6.49257 1.32356 10.27512 0.03845 -0.00173 -0.00776 651.40609 938.67337 595.97195 0.02523 0.00000 0.00000 0.00000 + C -0.60965 1.32642 10.14763 0.02581 -0.01350 0.02331 427.95440 -120.68924 -1320.80738 -0.01799 0.00000 0.00000 0.00000 + C 2.69870 2.33192 -0.28106 -0.00219 0.05588 0.00945 -247.63883 -616.70917 837.52604 0.00229 0.00000 0.00000 0.00000 + C 5.50828 2.29359 -0.24965 0.04615 0.01606 -0.01733 991.53221 -385.20588 1082.78241 0.00037 0.00000 0.00000 0.00000 + C 3.38056 3.63557 -0.12685 0.03990 -0.10346 -0.02702 -69.49634 652.09618 326.27471 0.01349 0.00000 0.00000 0.00000 + C 4.81723 3.48890 -0.15936 0.00858 0.07440 0.00985 -533.82898 -787.34693 1547.63006 -0.00563 0.00000 0.00000 0.00000 + C 5.87551 2.56759 10.36107 -0.08253 -0.01117 0.02146 -7.01187 390.37646 745.58910 0.01270 0.00000 0.00000 0.00000 + C 0.08922 2.57425 10.17671 0.06314 -0.05031 -0.00894 1252.86174 -273.49933 -2174.44927 0.00845 0.00000 0.00000 0.00000 + C 6.52325 3.77427 10.40119 0.02951 0.03961 -0.02673 -468.93799 46.60718 680.33080 -0.00898 0.00000 0.00000 0.00000 + C -0.54729 3.76749 10.26683 -0.04307 0.04358 0.00582 -314.68500 -1041.52716 -179.91703 0.02249 0.00000 0.00000 0.00000 +32 +time= 380.000 (fs) Energy= -186.47593 (Hartree) Temperature= 874.369 (Given Temp.= 719.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.95183 -0.09717 -0.30113 0.02714 -0.01559 0.00490 -484.79170 503.83339 -9.75014 -0.00573 0.00000 0.00000 0.00000 + C 1.24312 -0.06194 -0.50295 0.04837 0.05396 0.02774 967.37665 -249.92614 -635.99711 -0.00388 0.00000 0.00000 0.00000 + C 7.69125 1.14286 -0.29360 -0.03369 0.00367 -0.02616 -876.43773 1051.11620 -751.16959 0.00645 0.00000 0.00000 0.00000 + C 0.54988 1.20428 -0.36772 0.03493 -0.01363 -0.00920 -155.47146 -91.60810 -1027.50209 0.00438 0.00000 0.00000 0.00000 + C 1.58622 0.06976 10.20211 -0.03428 0.03916 -0.00122 929.07419 68.31669 -836.05057 0.02653 0.00000 0.00000 0.00000 + C 4.38583 0.12889 10.59756 0.04412 -0.04103 -0.03755 1107.24308 -1193.03672 1648.12644 0.01718 0.00000 0.00000 0.00000 + C 2.27858 1.30416 10.23271 0.02601 0.02206 0.01798 1164.52475 1215.08132 -1140.63604 -0.02094 0.00000 0.00000 0.00000 + C 3.74318 1.31482 10.48424 -0.07283 0.04535 -0.01777 -573.31495 -656.25897 1238.46585 0.02452 0.00000 0.00000 0.00000 + C 6.98401 2.37909 -0.42885 -0.04098 -0.05103 0.03614 -447.09884 -746.26193 -505.74971 -0.00615 0.00000 0.00000 0.00000 + C 1.28134 2.43994 -0.31001 -0.01183 -0.01758 -0.02204 -1132.24404 524.84130 -1575.68052 -0.02137 0.00000 0.00000 0.00000 + C 7.66816 3.55658 -0.44811 -0.00564 0.07856 0.00936 -349.01695 -12.63392 -285.66721 0.00927 0.00000 0.00000 0.00000 + C 0.55582 3.71108 -0.47055 -0.00389 -0.10546 0.01279 -154.07239 -34.27099 -339.95605 0.02163 0.00000 0.00000 0.00000 + C 1.59028 2.55569 10.15666 -0.03100 -0.01450 -0.00306 669.54413 436.07640 609.66461 -0.01927 0.00000 0.00000 0.00000 + C 4.40046 2.55391 10.49158 0.02052 0.03650 -0.00974 990.04263 352.56446 -266.53109 -0.02759 0.00000 0.00000 0.00000 + C 2.27030 3.80113 10.15714 0.03194 -0.03208 0.03816 -208.55567 557.69241 737.63385 0.01564 0.00000 0.00000 0.00000 + C 3.67192 3.83651 10.47163 0.00861 -0.04909 -0.01379 -764.28112 -139.57960 396.37785 -0.01558 0.00000 0.00000 0.00000 + C 2.69854 -0.14666 -0.34324 -0.02733 0.09124 -0.00095 -2124.29926 44.89319 -295.03373 -0.00608 0.00000 0.00000 0.00000 + C 5.57447 -0.13689 -0.10177 -0.04316 -0.03278 -0.03981 -881.61677 -120.82853 811.02468 -0.01278 0.00000 0.00000 0.00000 + C 3.43269 1.15127 -0.32769 -0.03538 -0.06331 0.00481 644.15095 485.45982 584.78792 -0.00331 0.00000 0.00000 0.00000 + C 4.82096 1.05053 -0.31824 0.02514 0.02503 0.03441 -1532.67758 -821.67143 -677.63568 0.01520 0.00000 0.00000 0.00000 + C 5.81237 0.11474 10.32069 -0.01372 -0.02534 0.04612 320.37520 236.20224 -21.05565 -0.02226 0.00000 0.00000 0.00000 + C 0.15927 0.08164 10.26812 -0.01868 0.01370 -0.02740 778.13140 -462.59116 363.68254 -0.02072 0.00000 0.00000 0.00000 + C 6.50037 1.33249 10.28051 0.03333 -0.00929 -0.00940 780.01858 892.67816 539.68052 0.02124 0.00000 0.00000 0.00000 + C -0.60451 1.32472 10.13591 0.02918 -0.01382 0.02526 514.67119 -170.29934 -1171.59915 -0.01691 0.00000 0.00000 0.00000 + C 2.69624 2.32827 -0.27265 -0.00373 0.06355 0.00637 -246.17548 -364.83217 840.87800 0.00038 0.00000 0.00000 0.00000 + C 5.51965 2.29055 -0.23997 0.02619 0.01181 -0.01928 1137.16271 -304.13992 967.53262 -0.00582 0.00000 0.00000 0.00000 + C 3.38151 3.63763 -0.12482 0.02736 -0.10167 -0.02641 94.96671 206.14163 203.24417 0.01207 0.00000 0.00000 0.00000 + C 4.81246 3.48437 -0.14413 0.01625 0.07325 0.00767 -476.89962 -453.38182 1523.09712 -0.00426 0.00000 0.00000 0.00000 + C 5.87210 2.57088 10.36909 -0.07677 -0.01148 0.01975 -340.83704 328.92439 801.38366 0.01693 0.00000 0.00000 0.00000 + C 0.10379 2.56959 10.15551 0.05110 -0.04480 -0.00349 1456.43183 -465.79504 -2120.32787 0.00830 0.00000 0.00000 0.00000 + C 6.51995 3.77632 10.40662 0.03436 0.03889 -0.02840 -329.97174 205.06983 543.72541 -0.00584 0.00000 0.00000 0.00000 + C -0.55205 3.75927 10.26534 -0.03169 0.04565 0.00532 -475.95167 -821.77564 -148.96303 0.01876 0.00000 0.00000 0.00000 +32 +time= 381.000 (fs) Energy= -186.48310 (Hartree) Temperature= 844.571 (Given Temp.= 718.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.94829 -0.09298 -0.30103 0.02198 -0.01792 0.00533 -354.16725 419.15495 10.32877 -0.00813 0.00000 0.00000 0.00000 + C 1.25433 -0.06215 -0.50791 0.02530 0.05051 0.02698 1121.51584 -20.88739 -496.61546 -0.00045 0.00000 0.00000 0.00000 + C 7.68150 1.15307 -0.30185 -0.01993 -0.01226 -0.02563 -975.10005 1020.84450 -824.87884 0.00918 0.00000 0.00000 0.00000 + C 0.54981 1.20286 -0.37792 0.02799 -0.01107 -0.00948 -7.48176 -142.79586 -1020.73357 -0.00052 0.00000 0.00000 0.00000 + C 1.59372 0.07200 10.19406 -0.03733 0.04591 0.00048 750.47589 223.83680 -805.21785 0.02383 0.00000 0.00000 0.00000 + C 4.39821 0.11581 10.61181 0.02494 -0.02356 -0.04028 1238.21951 -1307.77359 1425.28538 0.01376 0.00000 0.00000 0.00000 + C 2.29078 1.31668 10.22252 0.01828 0.00841 0.02135 1219.73695 1252.15276 -1019.03663 -0.01904 0.00000 0.00000 0.00000 + C 3.73475 1.31038 10.49538 -0.04919 0.04463 -0.01895 -843.35797 -444.57786 1113.26074 0.01929 0.00000 0.00000 0.00000 + C 6.97807 2.36988 -0.43223 -0.03571 -0.03103 0.03571 -593.70651 -920.67740 -337.95830 0.00079 0.00000 0.00000 0.00000 + C 1.27003 2.44425 -0.32598 -0.00132 -0.02477 -0.01732 -1131.48560 431.17902 -1597.31272 -0.01750 0.00000 0.00000 0.00000 + C 7.66459 3.55963 -0.45046 -0.00721 0.07395 0.00968 -356.83728 305.75709 -235.65597 0.00357 0.00000 0.00000 0.00000 + C 0.55419 3.70649 -0.47329 -0.00512 -0.09449 0.01033 -163.20182 -459.46971 -273.74257 0.02037 0.00000 0.00000 0.00000 + C 1.59544 2.55928 10.16237 -0.03016 -0.01314 -0.00811 515.38800 358.69957 570.96873 -0.01617 0.00000 0.00000 0.00000 + C 4.41077 2.55876 10.48864 0.00263 0.02399 -0.00615 1030.55930 485.09816 -294.63003 -0.02606 0.00000 0.00000 0.00000 + C 2.26959 3.80517 10.16574 0.03349 -0.03394 0.03605 -70.35324 403.98157 860.20444 0.01941 0.00000 0.00000 0.00000 + C 3.66496 3.83319 10.47486 0.02247 -0.04715 -0.01141 -696.60553 -332.16930 323.42437 -0.01356 0.00000 0.00000 0.00000 + C 2.67711 -0.14254 -0.34610 0.00392 0.07884 0.00332 -2143.64442 412.09820 -286.36754 -0.00652 0.00000 0.00000 0.00000 + C 5.56429 -0.13937 -0.09562 -0.03687 -0.03207 -0.04087 -1018.36277 -248.23360 614.97570 -0.01182 0.00000 0.00000 0.00000 + C 3.43742 1.15336 -0.32190 -0.05646 -0.06313 0.00307 473.36177 208.49080 578.99365 0.00099 0.00000 0.00000 0.00000 + C 4.80731 1.04368 -0.32334 0.04590 0.03212 0.03810 -1365.13746 -685.12821 -509.47449 0.01630 0.00000 0.00000 0.00000 + C 5.81488 0.11597 10.32236 -0.00834 -0.02116 0.04747 251.12363 123.55231 166.31366 -0.02009 0.00000 0.00000 0.00000 + C 0.16596 0.07776 10.27049 -0.02299 0.01261 -0.03017 669.16052 -387.29310 237.07125 -0.02128 0.00000 0.00000 0.00000 + C 6.50919 1.34065 10.28530 0.02612 -0.01548 -0.01028 881.36019 816.77990 478.34989 0.01617 0.00000 0.00000 0.00000 + C -0.59840 1.32253 10.12572 0.03128 -0.01326 0.02657 610.63884 -218.89952 -1019.23320 -0.01470 0.00000 0.00000 0.00000 + C 2.69373 2.32735 -0.26435 -0.00383 0.06647 0.00288 -250.67744 -92.04772 830.40748 -0.00140 0.00000 0.00000 0.00000 + C 5.53159 2.28812 -0.23150 0.00558 0.00874 -0.02030 1194.31553 -243.27294 847.84562 -0.01108 0.00000 0.00000 0.00000 + C 3.38353 3.63549 -0.12394 0.01234 -0.09240 -0.02625 201.57295 -214.01335 87.52512 0.00917 0.00000 0.00000 0.00000 + C 4.80855 3.48299 -0.12924 0.02322 0.06852 0.00497 -390.66935 -137.56163 1488.56160 -0.00296 0.00000 0.00000 0.00000 + C 5.86574 2.57357 10.37755 -0.06532 -0.01043 0.01736 -636.78123 268.37116 846.71643 0.01987 0.00000 0.00000 0.00000 + C 0.11979 2.56332 10.13507 0.03615 -0.03558 0.00214 1600.64314 -627.04054 -2043.53398 0.00687 0.00000 0.00000 0.00000 + C 6.51818 3.77986 10.41068 0.03601 0.03465 -0.02930 -176.76980 353.62189 405.35237 -0.00259 0.00000 0.00000 0.00000 + C -0.55789 3.75325 10.26412 -0.01795 0.04345 0.00398 -583.73256 -601.77697 -121.19408 0.01432 0.00000 0.00000 0.00000 +32 +time= 382.000 (fs) Energy= -186.48884 (Hartree) Temperature= 814.272 (Given Temp.= 717.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.94579 -0.08970 -0.30072 0.01546 -0.01912 0.00568 -249.67581 328.23611 31.28168 -0.01001 0.00000 0.00000 0.00000 + C 1.26608 -0.06030 -0.51157 -0.00212 0.04264 0.02560 1174.47886 184.28841 -365.81349 0.00318 0.00000 0.00000 0.00000 + C 7.67137 1.16233 -0.31077 -0.00499 -0.02844 -0.02466 -1012.74840 926.34766 -892.35503 0.01145 0.00000 0.00000 0.00000 + C 0.55087 1.20104 -0.38807 0.01961 -0.00836 -0.00961 106.02814 -181.28302 -1014.29235 -0.00535 0.00000 0.00000 0.00000 + C 1.59939 0.07599 10.18638 -0.03722 0.04798 0.00217 566.51176 399.61207 -767.99153 0.01977 0.00000 0.00000 0.00000 + C 4.41106 0.10235 10.62381 0.00417 -0.00617 -0.04232 1284.59448 -1345.47072 1199.52677 0.00932 0.00000 0.00000 0.00000 + C 2.30318 1.32899 10.21364 0.00875 -0.00433 0.02371 1239.98750 1231.02972 -887.99920 -0.01595 0.00000 0.00000 0.00000 + C 3.72470 1.30793 10.50525 -0.02360 0.04103 -0.01950 -1005.10725 -244.52962 987.45552 0.01351 0.00000 0.00000 0.00000 + C 6.97095 2.35982 -0.43402 -0.02900 -0.00823 0.03436 -711.96514 -1005.60834 -178.86788 0.00751 0.00000 0.00000 0.00000 + C 1.25916 2.44737 -0.34195 0.00878 -0.03137 -0.01253 -1087.01884 312.04703 -1597.20459 -0.01251 0.00000 0.00000 0.00000 + C 7.66089 3.56555 -0.45233 -0.00862 0.06460 0.00995 -370.27546 591.32358 -186.32020 -0.00207 0.00000 0.00000 0.00000 + C 0.55242 3.69827 -0.47549 -0.00502 -0.07735 0.00770 -176.70100 -821.29206 -220.08838 0.01754 0.00000 0.00000 0.00000 + C 1.59915 2.56218 10.16750 -0.02749 -0.01113 -0.01234 370.74948 289.78304 512.86985 -0.01243 0.00000 0.00000 0.00000 + C 4.42073 2.56437 10.48557 -0.01589 0.01144 -0.00249 995.86679 560.76469 -306.68868 -0.02285 0.00000 0.00000 0.00000 + C 2.27028 3.80766 10.17542 0.03156 -0.03257 0.03349 68.15984 248.97915 967.94663 0.02170 0.00000 0.00000 0.00000 + C 3.65921 3.82811 10.47749 0.03578 -0.04298 -0.00884 -575.06991 -508.20514 262.89997 -0.01077 0.00000 0.00000 0.00000 + C 2.65677 -0.13541 -0.34871 0.03769 0.06275 0.00820 -2033.41562 712.74136 -260.49387 -0.00552 0.00000 0.00000 0.00000 + C 5.55306 -0.14304 -0.09139 -0.02863 -0.02912 -0.04140 -1122.62346 -366.96676 422.47474 -0.01063 0.00000 0.00000 0.00000 + C 3.43967 1.15280 -0.31624 -0.07385 -0.05852 0.00185 224.23004 -55.94022 565.74753 0.00434 0.00000 0.00000 0.00000 + C 4.79612 1.03843 -0.32667 0.06215 0.03658 0.04085 -1119.42615 -525.09097 -333.13846 0.01664 0.00000 0.00000 0.00000 + C 5.81694 0.11630 10.32587 -0.00182 -0.01586 0.04753 206.37875 32.57533 350.77647 -0.01653 0.00000 0.00000 0.00000 + C 0.17143 0.07457 10.27153 -0.02603 0.01152 -0.03234 546.76868 -319.24032 104.46058 -0.02041 0.00000 0.00000 0.00000 + C 6.51867 1.34784 10.28945 0.01759 -0.02007 -0.01048 948.18328 718.23256 415.56352 0.01033 0.00000 0.00000 0.00000 + C -0.59130 1.31990 10.11705 0.03190 -0.01194 0.02729 710.27811 -262.88116 -867.07583 -0.01168 0.00000 0.00000 0.00000 + C 2.69118 2.32916 -0.25630 -0.00295 0.06477 -0.00091 -255.12302 180.78774 805.34437 -0.00288 0.00000 0.00000 0.00000 + C 5.54324 2.28615 -0.22421 -0.01466 0.00681 -0.02038 1164.33639 -197.23079 728.26433 -0.01502 0.00000 0.00000 0.00000 + C 3.38595 3.62971 -0.12417 -0.00271 -0.07843 -0.02603 242.60310 -578.20149 -22.62575 0.00533 0.00000 0.00000 0.00000 + C 4.80575 3.48445 -0.11481 0.02863 0.06083 0.00188 -279.57690 145.55366 1442.96884 -0.00201 0.00000 0.00000 0.00000 + C 5.85701 2.57571 10.38635 -0.04875 -0.00841 0.01439 -872.84174 214.37705 879.47339 0.02153 0.00000 0.00000 0.00000 + C 0.13656 2.55589 10.11562 0.01952 -0.02438 0.00776 1676.37863 -743.31666 -1945.07150 0.00459 0.00000 0.00000 0.00000 + C 6.51795 3.78464 10.41337 0.03478 0.02747 -0.02940 -23.37316 478.17279 268.89094 0.00042 0.00000 0.00000 0.00000 + C -0.56420 3.74925 10.26312 -0.00308 0.03844 0.00191 -630.59197 -399.59467 -99.91837 0.00945 0.00000 0.00000 0.00000 +32 +time= 383.000 (fs) Energy= -186.49152 (Hartree) Temperature= 769.965 (Given Temp.= 716.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.94403 -0.08734 -0.30019 0.00840 -0.01922 0.00582 -176.00740 236.24357 52.70023 -0.01139 0.00000 0.00000 0.00000 + C 1.27721 -0.05682 -0.51403 -0.03125 0.03211 0.02361 1113.28474 348.35856 -246.10037 0.00670 0.00000 0.00000 0.00000 + C 7.66150 1.17003 -0.32029 0.00963 -0.04355 -0.02325 -987.53575 769.88094 -952.17444 0.01296 0.00000 0.00000 0.00000 + C 0.55268 1.19897 -0.39814 0.01065 -0.00582 -0.00959 180.53018 -206.94954 -1007.83779 -0.00985 0.00000 0.00000 0.00000 + C 1.60330 0.08175 10.17913 -0.03423 0.04528 0.00392 390.71278 575.62781 -724.96070 0.01474 0.00000 0.00000 0.00000 + C 4.42350 0.08925 10.63355 -0.01605 0.00956 -0.04354 1243.90616 -1310.14707 974.57423 0.00426 0.00000 0.00000 0.00000 + C 2.31537 1.34058 10.20612 -0.00226 -0.01550 0.02500 1219.79711 1158.34933 -752.51993 -0.01196 0.00000 0.00000 0.00000 + C 3.71414 1.30725 10.51389 0.00179 0.03572 -0.01954 -1055.46719 -67.76123 864.27016 0.00774 0.00000 0.00000 0.00000 + C 6.96298 2.34989 -0.43434 -0.02131 0.01482 0.03225 -797.27935 -993.82613 -32.10381 0.01365 0.00000 0.00000 0.00000 + C 1.24913 2.44909 -0.35772 0.01825 -0.03719 -0.00781 -1002.82136 171.27983 -1576.41783 -0.00698 0.00000 0.00000 0.00000 + C 7.65700 3.57381 -0.45370 -0.00941 0.05198 0.01020 -388.53299 825.94016 -137.87618 -0.00718 0.00000 0.00000 0.00000 + C 0.55053 3.68730 -0.47728 -0.00448 -0.05634 0.00505 -189.05175 -1097.15385 -179.22791 0.01377 0.00000 0.00000 0.00000 + C 1.60158 2.56449 10.17190 -0.02307 -0.00877 -0.01569 243.03307 231.80365 439.86569 -0.00825 0.00000 0.00000 0.00000 + C 4.42960 2.57019 10.48254 -0.03385 -0.00047 0.00113 887.02132 581.85520 -303.13324 -0.01833 0.00000 0.00000 0.00000 + C 2.27220 3.80872 10.18602 0.02667 -0.02811 0.03048 192.66596 106.15844 1059.78615 0.02239 0.00000 0.00000 0.00000 + C 3.65516 3.82152 10.47964 0.04743 -0.03694 -0.00629 -404.67508 -659.16350 215.23372 -0.00745 0.00000 0.00000 0.00000 + C 2.63887 -0.12607 -0.35087 0.07070 0.04561 0.01303 -1789.96197 934.42481 -215.81341 -0.00315 0.00000 0.00000 0.00000 + C 5.54118 -0.14773 -0.08903 -0.01896 -0.02404 -0.04129 -1188.02922 -468.21811 236.06339 -0.00891 0.00000 0.00000 0.00000 + C 3.43882 1.14990 -0.31077 -0.08499 -0.05071 0.00107 -84.31537 -289.99566 547.72305 0.00618 0.00000 0.00000 0.00000 + C 4.78794 1.03490 -0.32820 0.07177 0.03898 0.04271 -818.06010 -353.71245 -153.21807 0.01587 0.00000 0.00000 0.00000 + C 5.81884 0.11597 10.33114 0.00514 -0.00992 0.04647 189.78044 -33.00059 527.03279 -0.01200 0.00000 0.00000 0.00000 + C 0.17560 0.07199 10.27122 -0.02772 0.01052 -0.03386 417.06124 -258.37819 -31.05660 -0.01837 0.00000 0.00000 0.00000 + C 6.52844 1.35389 10.29300 0.00851 -0.02294 -0.01004 976.82044 604.91870 354.46345 0.00405 0.00000 0.00000 0.00000 + C -0.58322 1.31691 10.10987 0.03081 -0.01001 0.02750 807.40338 -299.39001 -718.06525 -0.00822 0.00000 0.00000 0.00000 + C 2.68862 2.33351 -0.24864 -0.00182 0.05878 -0.00487 -255.59108 434.47718 765.44559 -0.00391 0.00000 0.00000 0.00000 + C 5.55377 2.28454 -0.21808 -0.03360 0.00583 -0.01949 1052.92806 -160.86132 613.12095 -0.01738 0.00000 0.00000 0.00000 + C 3.38816 3.62102 -0.12544 -0.01544 -0.06194 -0.02534 220.80344 -869.32660 -126.97162 0.00121 0.00000 0.00000 0.00000 + C 4.80424 3.48830 -0.10095 0.03162 0.05075 -0.00152 -151.31991 384.88816 1385.76417 -0.00158 0.00000 0.00000 0.00000 + C 5.84670 2.57742 10.39533 -0.02832 -0.00597 0.01096 -1030.78639 170.77034 898.09952 0.02203 0.00000 0.00000 0.00000 + C 0.15336 2.54780 10.09735 0.00246 -0.01270 0.01316 1680.18780 -808.56188 -1826.70602 0.00190 0.00000 0.00000 0.00000 + C 6.51913 3.79032 10.41475 0.03120 0.01822 -0.02875 118.26000 567.78428 137.88598 0.00303 0.00000 0.00000 0.00000 + C -0.57034 3.74699 10.26225 0.01162 0.03203 -0.00064 -614.76121 -226.31482 -87.84593 0.00445 0.00000 0.00000 0.00000 +32 +time= 384.000 (fs) Energy= -186.49111 (Hartree) Temperature= 708.333 (Given Temp.= 715.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.94269 -0.08586 -0.29945 0.00152 -0.01822 0.00572 -134.08334 147.89664 73.73615 -0.01222 0.00000 0.00000 0.00000 + C 1.28657 -0.05220 -0.51543 -0.05835 0.02035 0.02130 936.68454 462.35507 -139.67486 0.00966 0.00000 0.00000 0.00000 + C 7.65246 1.17562 -0.33033 0.02241 -0.05595 -0.02164 -903.97712 559.08345 -1003.19403 0.01344 0.00000 0.00000 0.00000 + C 0.55483 1.19676 -0.40816 0.00180 -0.00378 -0.00947 215.40401 -221.13874 -1001.15190 -0.01363 0.00000 0.00000 0.00000 + C 1.60564 0.08907 10.17236 -0.02899 0.03847 0.00584 234.72805 732.58466 -676.45009 0.00910 0.00000 0.00000 0.00000 + C 4.43472 0.07713 10.64110 -0.03388 0.02276 -0.04390 1122.82863 -1212.31777 754.45342 -0.00106 0.00000 0.00000 0.00000 + C 2.32693 1.35101 10.19994 -0.01410 -0.02466 0.02542 1155.55309 1043.34408 -617.58363 -0.00746 0.00000 0.00000 0.00000 + C 3.70414 1.30805 10.52135 0.02523 0.02961 -0.01924 -1000.49968 79.65810 746.12344 0.00230 0.00000 0.00000 0.00000 + C 6.95450 2.34100 -0.43335 -0.01281 0.03557 0.02970 -847.32572 -889.01272 99.55322 0.01879 0.00000 0.00000 0.00000 + C 1.24029 2.44922 -0.37308 0.02679 -0.04178 -0.00325 -883.74402 13.24128 -1536.81430 -0.00151 0.00000 0.00000 0.00000 + C 7.65291 3.58379 -0.45461 -0.00930 0.03726 0.01041 -409.00255 998.65379 -90.52648 -0.01130 0.00000 0.00000 0.00000 + C 0.54855 3.67455 -0.47879 -0.00429 -0.03368 0.00254 -198.61299 -1275.22863 -150.82626 0.00973 0.00000 0.00000 0.00000 + C 1.60296 2.56635 10.17546 -0.01724 -0.00629 -0.01818 138.84702 185.86521 356.46324 -0.00379 0.00000 0.00000 0.00000 + C 4.43670 2.57572 10.47969 -0.04979 -0.01131 0.00458 710.16014 553.66729 -284.95160 -0.01295 0.00000 0.00000 0.00000 + C 2.27512 3.80860 10.19737 0.01983 -0.02115 0.02709 291.73241 -12.22108 1134.93810 0.02155 0.00000 0.00000 0.00000 + C 3.65321 3.81373 10.48144 0.05630 -0.02941 -0.00394 -194.69798 -778.65322 179.96102 -0.00385 0.00000 0.00000 0.00000 + C 2.62464 -0.11530 -0.35240 0.09900 0.02893 0.01715 -1423.35467 1076.48573 -153.52332 0.00016 0.00000 0.00000 0.00000 + C 5.52908 -0.15317 -0.08845 -0.00835 -0.01692 -0.04056 -1210.92849 -544.19459 58.42922 -0.00644 0.00000 0.00000 0.00000 + C 3.43458 1.14508 -0.30549 -0.08805 -0.04072 0.00067 -423.93375 -481.80502 527.19190 0.00640 0.00000 0.00000 0.00000 + C 4.78303 1.03309 -0.32794 0.07359 0.03968 0.04377 -491.04609 -180.19056 26.20968 0.01372 0.00000 0.00000 0.00000 + C 5.82086 0.11525 10.33804 0.01174 -0.00379 0.04445 201.98534 -71.61141 690.89134 -0.00697 0.00000 0.00000 0.00000 + C 0.17846 0.06995 10.26956 -0.02792 0.00961 -0.03471 286.22422 -204.21158 -166.58920 -0.01538 0.00000 0.00000 0.00000 + C 6.53811 1.35873 10.29597 -0.00038 -0.02422 -0.00906 967.07053 484.88001 297.77988 -0.00224 0.00000 0.00000 0.00000 + C -0.57427 1.31364 10.10412 0.02790 -0.00755 0.02726 895.42074 -326.31965 -574.56596 -0.00463 0.00000 0.00000 0.00000 + C 2.68611 2.34003 -0.24153 -0.00127 0.04890 -0.00893 -251.37054 652.35200 711.05094 -0.00438 0.00000 0.00000 0.00000 + C 5.56246 2.28324 -0.21302 -0.05026 0.00565 -0.01781 869.58129 -130.04866 506.53861 -0.01812 0.00000 0.00000 0.00000 + C 3.38965 3.61021 -0.12768 -0.02417 -0.04413 -0.02393 148.45010 -1080.36232 -223.72695 -0.00253 0.00000 0.00000 0.00000 + C 4.80407 3.49402 -0.08778 0.03158 0.03877 -0.00509 -16.68826 572.56947 1316.87486 -0.00177 0.00000 0.00000 0.00000 + C 5.83571 2.57881 10.40435 -0.00573 -0.00362 0.00715 -1098.60714 138.93385 901.67680 0.02148 0.00000 0.00000 0.00000 + C 0.16950 2.53957 10.08044 -0.01384 -0.00166 0.01824 1614.19817 -823.36120 -1691.06247 -0.00088 0.00000 0.00000 0.00000 + C 6.52152 3.79648 10.41490 0.02602 0.00798 -0.02739 239.00589 615.76376 15.35001 0.00527 0.00000 0.00000 0.00000 + C -0.57574 3.74612 10.26138 0.02499 0.02527 -0.00345 -540.00184 -86.65722 -86.58079 -0.00048 0.00000 0.00000 0.00000 +32 +time= 385.000 (fs) Energy= -186.48893 (Hartree) Temperature= 636.326 (Given Temp.= 714.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.94147 -0.08518 -0.29852 -0.00467 -0.01617 0.00532 -121.89582 67.62423 93.45467 -0.01238 0.00000 0.00000 0.00000 + C 1.29316 -0.04696 -0.51590 -0.07932 0.00839 0.01912 658.65707 523.75037 -47.37513 0.01148 0.00000 0.00000 0.00000 + C 7.64473 1.17870 -0.34078 0.03199 -0.06397 -0.01988 -772.67501 307.78515 -1045.52772 0.01274 0.00000 0.00000 0.00000 + C 0.55696 1.19450 -0.41810 -0.00645 -0.00254 -0.00923 212.97232 -226.44236 -994.40281 -0.01615 0.00000 0.00000 0.00000 + C 1.60671 0.09762 10.16614 -0.02221 0.02863 0.00789 107.01582 855.06693 -622.44656 0.00330 0.00000 0.00000 0.00000 + C 4.44408 0.06647 10.64652 -0.04792 0.03317 -0.04355 935.30638 -1065.71874 542.94489 -0.00630 0.00000 0.00000 0.00000 + C 2.33739 1.35998 10.19507 -0.02583 -0.03161 0.02506 1046.52877 896.68043 -487.11834 -0.00287 0.00000 0.00000 0.00000 + C 3.69560 1.31001 10.52770 0.04513 0.02314 -0.01875 -853.46602 195.73931 634.63809 -0.00254 0.00000 0.00000 0.00000 + C 6.94589 2.33394 -0.43120 -0.00369 0.05178 0.02694 -860.90702 -705.18480 214.99746 0.02252 0.00000 0.00000 0.00000 + C 1.23293 2.44766 -0.38789 0.03411 -0.04452 0.00106 -735.63978 -156.20885 -1480.79591 0.00330 0.00000 0.00000 0.00000 + C 7.64863 3.59484 -0.45506 -0.00825 0.02149 0.01050 -428.16976 1104.25227 -44.48257 -0.01407 0.00000 0.00000 0.00000 + C 0.54648 3.66101 -0.48013 -0.00474 -0.01131 0.00031 -207.00506 -1353.87545 -133.85576 0.00597 0.00000 0.00000 0.00000 + C 1.60359 2.56787 10.17813 -0.01042 -0.00391 -0.01982 62.91832 152.05982 266.83041 0.00075 0.00000 0.00000 0.00000 + C 4.44147 2.58055 10.47715 -0.06218 -0.02094 0.00775 476.93968 483.00115 -253.68158 -0.00711 0.00000 0.00000 0.00000 + C 2.27871 3.80763 10.20930 0.01220 -0.01278 0.02340 358.73445 -97.13310 1193.17105 0.01933 0.00000 0.00000 0.00000 + C 3.65363 3.80511 10.48300 0.06137 -0.02064 -0.00197 41.62861 -862.40305 155.83439 -0.00011 0.00000 0.00000 0.00000 + C 2.61505 -0.10385 -0.35317 0.11843 0.01326 0.02004 -959.12602 1144.92430 -77.38243 0.00375 0.00000 0.00000 0.00000 + C 5.51717 -0.15905 -0.08953 0.00262 -0.00805 -0.03921 -1190.12134 -588.05299 -108.21882 -0.00318 0.00000 0.00000 0.00000 + C 3.42698 1.13883 -0.30043 -0.08249 -0.02922 0.00064 -760.68545 -624.66280 506.05546 0.00540 0.00000 0.00000 0.00000 + C 4.78131 1.03298 -0.32592 0.06776 0.03911 0.04406 -171.51591 -11.69348 201.81769 0.01015 0.00000 0.00000 0.00000 + C 5.82326 0.11442 10.34644 0.01726 0.00210 0.04177 240.31776 -83.69751 839.30355 -0.00189 0.00000 0.00000 0.00000 + C 0.18007 0.06838 10.26656 -0.02658 0.00880 -0.03497 160.50818 -156.17642 -299.44263 -0.01174 0.00000 0.00000 0.00000 + C 6.54733 1.36239 10.29845 -0.00840 -0.02419 -0.00765 921.97731 365.15111 247.63717 -0.00817 0.00000 0.00000 0.00000 + C -0.56459 1.31022 10.09974 0.02321 -0.00464 0.02658 967.85416 -342.13374 -438.61480 -0.00112 0.00000 0.00000 0.00000 + C 2.68366 2.34823 -0.23510 -0.00202 0.03571 -0.01299 -245.18063 820.56999 642.82412 -0.00420 0.00000 0.00000 0.00000 + C 5.56874 2.28223 -0.20890 -0.06363 0.00617 -0.01557 627.27367 -101.35452 411.62518 -0.01733 0.00000 0.00000 0.00000 + C 3.39009 3.59811 -0.13078 -0.02803 -0.02549 -0.02179 44.08642 -1210.03059 -310.44738 -0.00545 0.00000 0.00000 0.00000 + C 4.80519 3.50106 -0.07542 0.02813 0.02537 -0.00878 111.69159 703.44898 1236.85781 -0.00253 0.00000 0.00000 0.00000 + C 5.82499 2.57999 10.41324 0.01675 -0.00171 0.00320 -1072.27166 118.03810 889.85721 0.01997 0.00000 0.00000 0.00000 + C 0.18436 2.53164 10.06503 -0.02852 0.00813 0.02274 1485.53389 -792.96808 -1541.25018 -0.00357 0.00000 0.00000 0.00000 + C 6.52485 3.80268 10.41394 0.02003 -0.00237 -0.02535 333.38483 620.25651 -96.10998 0.00722 0.00000 0.00000 0.00000 + C -0.57989 3.74632 10.26041 0.03621 0.01880 -0.00624 -414.66973 19.38785 -96.69655 -0.00516 0.00000 0.00000 0.00000 +32 +time= 386.000 (fs) Energy= -186.48683 (Hartree) Temperature= 566.323 (Given Temp.= 713.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.94012 -0.08519 -0.29741 -0.00979 -0.01324 0.00459 -135.34167 -0.73921 110.76096 -0.01180 0.00000 0.00000 0.00000 + C 1.29625 -0.04161 -0.51558 -0.09055 -0.00324 0.01742 308.82374 534.45784 31.94178 0.01171 0.00000 0.00000 0.00000 + C 7.63864 1.17906 -0.35158 0.03745 -0.06650 -0.01804 -609.09528 35.52926 -1079.65186 0.01088 0.00000 0.00000 0.00000 + C 0.55873 1.19223 -0.42798 -0.01371 -0.00228 -0.00894 177.46679 -226.68407 -987.74719 -0.01693 0.00000 0.00000 0.00000 + C 1.60684 0.10695 10.16051 -0.01481 0.01707 0.01009 12.51657 932.94439 -563.05891 -0.00220 0.00000 0.00000 0.00000 + C 4.45108 0.05763 10.64995 -0.05720 0.04100 -0.04261 700.14793 -884.38808 342.74267 -0.01119 0.00000 0.00000 0.00000 + C 2.34635 1.36727 10.19143 -0.03636 -0.03633 0.02426 895.74967 729.14395 -364.30967 0.00143 0.00000 0.00000 0.00000 + C 3.68927 1.31281 10.53301 0.06027 0.01658 -0.01825 -633.17731 280.60421 530.64068 -0.00663 0.00000 0.00000 0.00000 + C 6.93752 2.32930 -0.42805 0.00569 0.06200 0.02423 -837.69532 -464.62243 314.32584 0.02448 0.00000 0.00000 0.00000 + C 1.22728 2.44436 -0.40200 0.03982 -0.04479 0.00506 -565.11599 -329.26580 -1410.99071 0.00694 0.00000 0.00000 0.00000 + C 7.64421 3.60626 -0.45506 -0.00637 0.00542 0.01048 -442.55178 1142.23773 -0.14951 -0.01527 0.00000 0.00000 0.00000 + C 0.54431 3.64761 -0.48140 -0.00569 0.00914 -0.00154 -216.97903 -1339.62477 -126.77507 0.00282 0.00000 0.00000 0.00000 + C 1.60377 2.56917 10.17988 -0.00319 -0.00169 -0.02064 18.03837 129.53008 174.80713 0.00518 0.00000 0.00000 0.00000 + C 4.44351 2.58432 10.47504 -0.06934 -0.02935 0.01052 204.45491 376.93632 -211.19263 -0.00117 0.00000 0.00000 0.00000 + C 2.28263 3.80619 10.22165 0.00493 -0.00401 0.01953 392.18913 -144.48609 1234.83666 0.01598 0.00000 0.00000 0.00000 + C 3.65651 3.79603 10.48441 0.06198 -0.01099 -0.00045 287.92749 -907.66482 140.89804 0.00362 0.00000 0.00000 0.00000 + C 2.61067 -0.09238 -0.35310 0.12555 -0.00158 0.02127 -437.79772 1147.82181 6.98092 0.00689 0.00000 0.00000 0.00000 + C 5.50591 -0.16499 -0.09215 0.01352 0.00223 -0.03733 -1126.78217 -594.55652 -262.01477 0.00071 0.00000 0.00000 0.00000 + C 3.41637 1.13168 -0.29557 -0.06902 -0.01649 0.00094 -1060.48482 -715.11707 486.14468 0.00393 0.00000 0.00000 0.00000 + C 4.78241 1.03445 -0.32221 0.05570 0.03735 0.04364 110.05713 146.95487 370.92571 0.00541 0.00000 0.00000 0.00000 + C 5.82626 0.11370 10.35615 0.02103 0.00734 0.03863 299.45406 -71.51848 970.91080 0.00282 0.00000 0.00000 0.00000 + C 0.18053 0.06725 10.26229 -0.02371 0.00802 -0.03465 45.96793 -113.67738 -427.65783 -0.00769 0.00000 0.00000 0.00000 + C 6.55580 1.36490 10.30051 -0.01514 -0.02312 -0.00595 847.18783 251.18155 205.66463 -0.01341 0.00000 0.00000 0.00000 + C -0.55440 1.30676 10.09662 0.01695 -0.00134 0.02558 1018.83861 -345.74558 -311.81562 0.00215 0.00000 0.00000 0.00000 + C 2.68123 2.35752 -0.22949 -0.00448 0.01989 -0.01694 -242.46192 928.60549 561.76747 -0.00342 0.00000 0.00000 0.00000 + C 5.57216 2.28151 -0.20560 -0.07281 0.00725 -0.01296 342.23566 -71.90694 330.35028 -0.01524 0.00000 0.00000 0.00000 + C 3.38938 3.58552 -0.13463 -0.02696 -0.00625 -0.01901 -71.16078 -1259.47252 -384.86000 -0.00741 0.00000 0.00000 0.00000 + C 4.80740 3.50881 -0.06395 0.02140 0.01109 -0.01243 220.49189 774.86962 1146.48896 -0.00370 0.00000 0.00000 0.00000 + C 5.81542 2.58105 10.42188 0.03684 -0.00047 -0.00068 -957.05777 105.89233 863.29643 0.01754 0.00000 0.00000 0.00000 + C 0.19740 2.52439 10.05122 -0.04079 0.01638 0.02654 1304.45842 -724.96024 -1381.11319 -0.00600 0.00000 0.00000 0.00000 + C 6.52885 3.80851 10.41199 0.01397 -0.01195 -0.02279 399.60059 583.20465 -194.40786 0.00898 0.00000 0.00000 0.00000 + C -0.58239 3.74726 10.25924 0.04467 0.01286 -0.00893 -249.90519 94.51590 -117.73883 -0.00942 0.00000 0.00000 0.00000 +32 +time= 387.000 (fs) Energy= -186.48621 (Hartree) Temperature= 509.490 (Given Temp.= 712.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.93843 -0.08573 -0.29616 -0.01379 -0.00966 0.00351 -169.12848 -54.28968 124.48762 -0.01048 0.00000 0.00000 0.00000 + C 1.29554 -0.03663 -0.51457 -0.09057 -0.01419 0.01646 -70.77815 498.41947 100.98273 0.01019 0.00000 0.00000 0.00000 + C 7.63432 1.17671 -0.36264 0.03844 -0.06302 -0.01606 -431.41618 -235.03116 -1106.36490 0.00803 0.00000 0.00000 0.00000 + C 0.55988 1.18997 -0.43779 -0.01980 -0.00301 -0.00855 114.39446 -226.17247 -981.61191 -0.01566 0.00000 0.00000 0.00000 + C 1.60636 0.11657 10.15553 -0.00758 0.00495 0.01234 -47.92888 961.94291 -498.14328 -0.00701 0.00000 0.00000 0.00000 + C 4.45547 0.05082 10.65151 -0.06128 0.04658 -0.04127 438.70775 -680.54991 155.54639 -0.01557 0.00000 0.00000 0.00000 + C 2.35345 1.37278 10.18892 -0.04455 -0.03895 0.02339 710.19741 550.86674 -250.58607 0.00513 0.00000 0.00000 0.00000 + C 3.68565 1.31617 10.53735 0.06962 0.01002 -0.01805 -362.14679 335.63404 433.92651 -0.00990 0.00000 0.00000 0.00000 + C 6.92973 2.32736 -0.42406 0.01485 0.06563 0.02165 -778.69839 -193.82202 398.77843 0.02446 0.00000 0.00000 0.00000 + C 1.22349 2.43940 -0.41530 0.04350 -0.04212 0.00851 -379.71252 -496.34163 -1330.04214 0.00917 0.00000 0.00000 0.00000 + C 7.63971 3.61741 -0.45463 -0.00385 -0.01032 0.01037 -449.32321 1115.12509 42.19297 -0.01489 0.00000 0.00000 0.00000 + C 0.54200 3.63516 -0.48267 -0.00670 0.02641 -0.00293 -230.67870 -1245.13250 -127.64467 0.00035 0.00000 0.00000 0.00000 + C 1.60382 2.57034 10.18071 0.00375 0.00023 -0.02076 4.36815 117.14858 83.72051 0.00932 0.00000 0.00000 0.00000 + C 4.44266 2.58674 10.47345 -0.06998 -0.03651 0.01284 -84.82294 242.00078 -159.63670 0.00461 0.00000 0.00000 0.00000 + C 2.28658 3.80464 10.23425 -0.00106 0.00413 0.01559 395.32789 -154.51365 1260.74803 0.01180 0.00000 0.00000 0.00000 + C 3.66177 3.78690 10.48574 0.05780 -0.00068 0.00053 526.35711 -913.16128 132.96085 0.00725 0.00000 0.00000 0.00000 + C 2.61156 -0.08145 -0.35218 0.11899 -0.01619 0.02075 88.95728 1092.14565 92.67188 0.00909 0.00000 0.00000 0.00000 + C 5.49567 -0.17059 -0.09617 0.02383 0.01343 -0.03495 -1023.69425 -560.00464 -401.88862 0.00488 0.00000 0.00000 0.00000 + C 3.40343 1.12417 -0.29088 -0.04937 -0.00248 0.00163 -1294.17162 -751.14820 469.01489 0.00276 0.00000 0.00000 0.00000 + C 4.78572 1.03736 -0.31690 0.03956 0.03435 0.04253 330.69756 291.76406 531.48121 -0.00004 0.00000 0.00000 0.00000 + C 5.82997 0.11331 10.36700 0.02267 0.01159 0.03521 371.69676 -38.73926 1085.43273 0.00683 0.00000 0.00000 0.00000 + C 0.18001 0.06648 10.25679 -0.01946 0.00724 -0.03381 -51.89842 -76.34140 -549.55728 -0.00348 0.00000 0.00000 0.00000 + C 6.56330 1.36637 10.30223 -0.02024 -0.02134 -0.00405 749.58222 146.85530 172.66395 -0.01774 0.00000 0.00000 0.00000 + C -0.54397 1.30340 10.09467 0.00932 0.00224 0.02429 1043.69130 -336.34226 -195.02795 0.00509 0.00000 0.00000 0.00000 + C 2.67873 2.36721 -0.22480 -0.00862 0.00229 -0.02065 -250.16913 969.21753 469.02100 -0.00219 0.00000 0.00000 0.00000 + C 5.57249 2.28111 -0.20296 -0.07699 0.00888 -0.01027 33.00989 -39.47895 263.65663 -0.01217 0.00000 0.00000 0.00000 + C 3.38760 3.57321 -0.13908 -0.02156 0.01333 -0.01574 -177.16822 -1230.70875 -445.33140 -0.00849 0.00000 0.00000 0.00000 + C 4.81037 3.51667 -0.05348 0.01197 -0.00336 -0.01594 297.62605 786.47745 1046.89181 -0.00503 0.00000 0.00000 0.00000 + C 5.80775 2.58204 10.43011 0.05263 0.00004 -0.00435 -766.88721 99.43243 823.42207 0.01427 0.00000 0.00000 0.00000 + C 0.20823 2.51812 10.03907 -0.05019 0.02315 0.02961 1083.45269 -627.56727 -1214.51617 -0.00808 0.00000 0.00000 0.00000 + C 6.53324 3.81361 10.40921 0.00845 -0.02017 -0.01985 439.00564 509.82847 -278.33972 0.01061 0.00000 0.00000 0.00000 + C -0.58297 3.74869 10.25775 0.05008 0.00753 -0.01137 -58.44907 142.48652 -148.90942 -0.01311 0.00000 0.00000 0.00000 +32 +time= 388.000 (fs) Energy= -186.48754 (Hartree) Temperature= 470.865 (Given Temp.= 711.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.93625 -0.08664 -0.29483 -0.01661 -0.00570 0.00209 -217.99203 -91.18700 133.50689 -0.00851 0.00000 0.00000 0.00000 + C 1.29120 -0.03243 -0.51294 -0.08040 -0.02422 0.01617 -434.64415 420.48892 163.42911 0.00717 0.00000 0.00000 0.00000 + C 7.63174 1.17190 -0.37390 0.03529 -0.05409 -0.01388 -258.01610 -480.58725 -1126.03449 0.00450 0.00000 0.00000 0.00000 + C 0.56017 1.18768 -0.44755 -0.02450 -0.00451 -0.00804 29.53339 -229.06002 -975.99031 -0.01238 0.00000 0.00000 0.00000 + C 1.60559 0.12600 10.15125 -0.00108 -0.00683 0.01455 -76.64128 942.49698 -427.77221 -0.01088 0.00000 0.00000 0.00000 + C 4.45719 0.04618 10.65133 -0.06018 0.05017 -0.03963 172.53357 -463.97487 -18.05092 -0.01932 0.00000 0.00000 0.00000 + C 2.35846 1.37648 10.18747 -0.04949 -0.03970 0.02270 500.63708 370.50514 -145.65840 0.00795 0.00000 0.00000 0.00000 + C 3.68500 1.31980 10.54078 0.07268 0.00352 -0.01833 -65.33986 362.44447 342.93020 -0.01228 0.00000 0.00000 0.00000 + C 6.92286 2.32816 -0.41936 0.02288 0.06316 0.01926 -686.57425 79.89788 470.00442 0.02245 0.00000 0.00000 0.00000 + C 1.22161 2.43294 -0.42771 0.04469 -0.03637 0.01140 -187.94358 -646.54570 -1241.03080 0.00996 0.00000 0.00000 0.00000 + C 7.63525 3.62768 -0.45381 -0.00101 -0.02507 0.01021 -446.45443 1027.53837 82.38996 -0.01305 0.00000 0.00000 0.00000 + C 0.53952 3.62429 -0.48402 -0.00731 0.03962 -0.00389 -248.32594 -1087.05499 -134.35953 -0.00161 0.00000 0.00000 0.00000 + C 1.60401 2.57147 10.18068 0.00974 0.00176 -0.02030 19.39620 113.28050 -3.87218 0.01299 0.00000 0.00000 0.00000 + C 4.43902 2.58758 10.47243 -0.06345 -0.04229 0.01469 -364.71947 84.21768 -101.17967 0.00999 0.00000 0.00000 0.00000 + C 2.29033 3.80333 10.24697 -0.00526 0.01097 0.01163 374.83254 -131.45417 1272.03946 0.00716 0.00000 0.00000 0.00000 + C 3.66916 3.77812 10.48703 0.04914 0.00998 0.00106 738.85382 -878.42146 129.56325 0.01065 0.00000 0.00000 0.00000 + C 2.61723 -0.07164 -0.35045 0.09999 -0.03103 0.01862 567.17525 981.73487 172.82588 0.01019 0.00000 0.00000 0.00000 + C 5.48682 -0.17542 -0.10144 0.03304 0.02480 -0.03219 -885.12654 -482.62563 -526.99760 0.00885 0.00000 0.00000 0.00000 + C 3.38902 1.11687 -0.28632 -0.02585 0.01271 0.00268 -1440.96264 -730.33613 456.26965 0.00248 0.00000 0.00000 0.00000 + C 4.79049 1.04155 -0.31008 0.02164 0.03013 0.04073 477.32981 418.87239 681.80671 -0.00559 0.00000 0.00000 0.00000 + C 5.83446 0.11341 10.37883 0.02205 0.01450 0.03162 448.24404 9.76576 1183.36923 0.00997 0.00000 0.00000 0.00000 + C 0.17872 0.06604 10.25015 -0.01401 0.00640 -0.03250 -128.55265 -43.89466 -664.00144 0.00069 0.00000 0.00000 0.00000 + C 6.56966 1.36691 10.30372 -0.02353 -0.01902 -0.00201 636.84894 54.42081 149.10340 -0.02098 0.00000 0.00000 0.00000 + C -0.53358 1.30027 10.09378 0.00076 0.00599 0.02273 1038.59913 -313.45251 -88.71557 0.00762 0.00000 0.00000 0.00000 + C 2.67598 2.37660 -0.22114 -0.01397 -0.01582 -0.02392 -274.79084 938.68456 366.08023 -0.00074 0.00000 0.00000 0.00000 + C 5.56969 2.28109 -0.20085 -0.07575 0.01103 -0.00768 -280.11889 -1.90055 211.14972 -0.00850 0.00000 0.00000 0.00000 + C 3.38503 3.56195 -0.14399 -0.01301 0.03242 -0.01219 -257.16613 -1126.21000 -490.87902 -0.00891 0.00000 0.00000 0.00000 + C 4.81371 3.52408 -0.04409 0.00079 -0.01703 -0.01921 333.88598 740.56452 939.26574 -0.00630 0.00000 0.00000 0.00000 + C 5.80253 2.58300 10.43783 0.06276 -0.00015 -0.00765 -522.25136 95.52945 771.91553 0.01026 0.00000 0.00000 0.00000 + C 0.21659 2.51304 10.02863 -0.05633 0.02849 0.03200 835.74120 -508.05962 -1044.81444 -0.00977 0.00000 0.00000 0.00000 + C 6.53779 3.81768 10.40574 0.00392 -0.02666 -0.01672 455.23922 407.19471 -347.37709 0.01208 0.00000 0.00000 0.00000 + C -0.58151 3.75036 10.25586 0.05232 0.00280 -0.01348 146.76997 167.12753 -188.91568 -0.01612 0.00000 0.00000 0.00000 +32 +time= 389.000 (fs) Energy= -186.49045 (Hartree) Temperature= 448.952 (Given Temp.= 710.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.93348 -0.08775 -0.29346 -0.01822 -0.00176 0.00039 -276.85849 -110.76686 136.74559 -0.00606 0.00000 0.00000 0.00000 + C 1.28376 -0.02937 -0.51071 -0.06308 -0.03303 0.01625 -743.71217 305.96099 222.55696 0.00315 0.00000 0.00000 0.00000 + C 7.63069 1.16509 -0.38529 0.02882 -0.04096 -0.01142 -104.90543 -681.19111 -1138.62870 0.00067 0.00000 0.00000 0.00000 + C 0.55946 1.18529 -0.45726 -0.02766 -0.00652 -0.00743 -70.95482 -238.44687 -970.75973 -0.00747 0.00000 0.00000 0.00000 + C 1.60481 0.13478 10.14773 0.00424 -0.01759 0.01657 -78.05355 878.19215 -352.21914 -0.01367 0.00000 0.00000 0.00000 + C 4.45641 0.04376 10.64955 -0.05435 0.05207 -0.03766 -78.14630 -242.55843 -178.07526 -0.02232 0.00000 0.00000 0.00000 + C 2.36127 1.37844 10.18699 -0.05071 -0.03874 0.02242 280.55410 195.18205 -48.03934 0.00974 0.00000 0.00000 0.00000 + C 3.68731 1.32342 10.54333 0.06935 -0.00296 -0.01918 231.84668 362.64802 255.24295 -0.01372 0.00000 0.00000 0.00000 + C 6.91719 2.33149 -0.41407 0.02891 0.05577 0.01695 -567.12090 332.85922 529.78057 0.01868 0.00000 0.00000 0.00000 + C 1.22161 2.42525 -0.43918 0.04313 -0.02789 0.01360 0.52523 -768.88115 -1146.69357 0.00944 0.00000 0.00000 0.00000 + C 7.63092 3.63654 -0.45261 0.00184 -0.03817 0.01001 -433.18390 885.99364 120.49826 -0.01006 0.00000 0.00000 0.00000 + C 0.53683 3.61545 -0.48547 -0.00716 0.04825 -0.00441 -268.32042 -884.20293 -144.96741 -0.00328 0.00000 0.00000 0.00000 + C 1.60459 2.57263 10.17981 0.01417 0.00287 -0.01937 58.13688 116.01867 -86.09864 0.01602 0.00000 0.00000 0.00000 + C 4.43294 2.58668 10.47206 -0.05018 -0.04639 0.01612 -607.80608 -90.50582 -37.74020 0.01480 0.00000 0.00000 0.00000 + C 2.29372 3.80251 10.25967 -0.00751 0.01612 0.00771 338.93903 -81.86653 1269.70830 0.00243 0.00000 0.00000 0.00000 + C 3.67825 3.77008 10.48832 0.03673 0.02057 0.00117 909.39490 -803.81929 128.76419 0.01365 0.00000 0.00000 0.00000 + C 2.62674 -0.06346 -0.34803 0.07223 -0.04617 0.01540 950.54578 817.79788 241.52261 0.01039 0.00000 0.00000 0.00000 + C 5.47965 -0.17905 -0.10781 0.04056 0.03520 -0.02905 -716.79058 -363.32521 -637.08072 0.01208 0.00000 0.00000 0.00000 + C 3.37412 1.11036 -0.28183 -0.00081 0.02861 0.00408 -1489.79394 -650.44055 449.36450 0.00330 0.00000 0.00000 0.00000 + C 4.79596 1.04680 -0.30187 0.00388 0.02476 0.03825 546.54195 524.75438 820.38367 -0.01062 0.00000 0.00000 0.00000 + C 5.83966 0.11409 10.39149 0.01935 0.01585 0.02785 520.21720 68.17386 1265.51127 0.01215 0.00000 0.00000 0.00000 + C 0.17692 0.06588 10.24245 -0.00763 0.00559 -0.03082 -180.34953 -16.24239 -770.05855 0.00466 0.00000 0.00000 0.00000 + C 6.57483 1.36666 10.30508 -0.02503 -0.01633 0.00004 516.73549 -24.79214 135.10709 -0.02304 0.00000 0.00000 0.00000 + C -0.52357 1.29750 10.09385 -0.00831 0.00977 0.02099 1001.35464 -276.96635 6.81995 0.00968 0.00000 0.00000 0.00000 + C 2.67277 2.38498 -0.21859 -0.01953 -0.03291 -0.02658 -320.73985 838.08503 254.82950 0.00067 0.00000 0.00000 0.00000 + C 5.56392 2.28152 -0.19913 -0.06920 0.01366 -0.00535 -576.35073 42.91124 171.74606 -0.00452 0.00000 0.00000 0.00000 + C 3.38203 3.55244 -0.14920 -0.00294 0.04981 -0.00854 -299.91922 -951.02121 -521.30024 -0.00899 0.00000 0.00000 0.00000 + C 4.81695 3.53050 -0.03584 -0.01085 -0.02871 -0.02212 324.13264 642.76306 824.84144 -0.00739 0.00000 0.00000 0.00000 + C 5.80005 2.58391 10.44494 0.06685 -0.00102 -0.01059 -247.51130 91.20532 710.83372 0.00574 0.00000 0.00000 0.00000 + C 0.22234 2.50931 10.01988 -0.05901 0.03255 0.03379 574.90945 -372.80482 -874.57881 -0.01109 0.00000 0.00000 0.00000 + C 6.54233 3.82051 10.40172 0.00065 -0.03107 -0.01346 453.47298 283.29596 -401.73027 0.01329 0.00000 0.00000 0.00000 + C -0.57797 3.75208 10.25349 0.05142 -0.00134 -0.01524 353.21025 171.99018 -236.28604 -0.01834 0.00000 0.00000 0.00000 +32 +time= 390.000 (fs) Energy= -186.49432 (Hartree) Temperature= 438.840 (Given Temp.= 709.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.93007 -0.08889 -0.29213 -0.01857 0.00177 -0.00162 -340.73933 -113.85244 133.29576 -0.00332 0.00000 0.00000 0.00000 + C 1.27403 -0.02776 -0.50791 -0.04229 -0.04033 0.01631 -972.66009 160.73996 280.36457 -0.00113 0.00000 0.00000 0.00000 + C 7.63085 1.15686 -0.39672 0.02013 -0.02537 -0.00862 15.89330 -822.62888 -1143.57192 -0.00304 0.00000 0.00000 0.00000 + C 0.55766 1.18273 -0.46692 -0.02905 -0.00863 -0.00674 -180.63959 -256.21414 -965.61730 -0.00159 0.00000 0.00000 0.00000 + C 1.60423 0.14253 10.14501 0.00815 -0.02695 0.01832 -57.99442 774.81322 -272.16802 -0.01536 0.00000 0.00000 0.00000 + C 4.45345 0.04353 10.64630 -0.04457 0.05226 -0.03541 -295.92058 -22.35116 -324.49863 -0.02447 0.00000 0.00000 0.00000 + C 2.36191 1.37874 10.18743 -0.04826 -0.03623 0.02253 64.48182 30.82904 44.67260 0.01046 0.00000 0.00000 0.00000 + C 3.69236 1.32680 10.54501 0.06019 -0.00946 -0.02051 504.90661 337.43923 168.05588 -0.01411 0.00000 0.00000 0.00000 + C 6.91290 2.33696 -0.40827 0.03224 0.04496 0.01474 -429.10038 547.13691 579.23421 0.01356 0.00000 0.00000 0.00000 + C 1.22337 2.41671 -0.44968 0.03884 -0.01749 0.01517 175.59762 -854.07618 -1049.78310 0.00794 0.00000 0.00000 0.00000 + C 7.62682 3.64353 -0.45104 0.00437 -0.04891 0.00981 -409.93795 698.80196 156.68945 -0.00635 0.00000 0.00000 0.00000 + C 0.53396 3.60889 -0.48704 -0.00602 0.05231 -0.00461 -287.59933 -656.12023 -157.63740 -0.00480 0.00000 0.00000 0.00000 + C 1.60573 2.57387 10.17820 0.01666 0.00353 -0.01807 113.55139 123.47172 -161.63121 0.01826 0.00000 0.00000 0.00000 + C 4.42505 2.58392 10.47235 -0.03157 -0.04819 0.01711 -789.37146 -275.52239 29.01115 0.01891 0.00000 0.00000 0.00000 + C 2.29668 3.80237 10.27222 -0.00800 0.01936 0.00379 296.10866 -13.42783 1254.71312 -0.00202 0.00000 0.00000 0.00000 + C 3.68851 3.76317 10.48961 0.02182 0.03047 0.00100 1025.38705 -691.04793 128.77568 0.01604 0.00000 0.00000 0.00000 + C 2.63883 -0.05745 -0.34508 0.04045 -0.06078 0.01168 1209.12122 600.60964 295.19736 0.01002 0.00000 0.00000 0.00000 + C 5.47439 -0.18113 -0.11513 0.04566 0.04348 -0.02556 -526.03253 -207.18157 -731.85065 0.01415 0.00000 0.00000 0.00000 + C 3.35974 1.10526 -0.27733 0.02329 0.04406 0.00568 -1438.81931 -510.59658 449.53290 0.00506 0.00000 0.00000 0.00000 + C 4.80138 1.05286 -0.29242 -0.01232 0.01852 0.03517 542.40257 606.16607 945.71296 -0.01464 0.00000 0.00000 0.00000 + C 5.84546 0.11539 10.40481 0.01495 0.01555 0.02388 579.81549 130.03953 1332.41462 0.01333 0.00000 0.00000 0.00000 + C 0.17487 0.06595 10.23378 -0.00070 0.00487 -0.02879 -204.73220 7.04535 -867.16534 0.00822 0.00000 0.00000 0.00000 + C 6.57879 1.36576 10.30638 -0.02477 -0.01345 0.00209 396.33294 -90.17131 130.31695 -0.02390 0.00000 0.00000 0.00000 + C -0.51425 1.29522 10.09477 -0.01739 0.01334 0.01911 931.15526 -227.18692 91.72342 0.01125 0.00000 0.00000 0.00000 + C 2.66889 2.39172 -0.21721 -0.02401 -0.04714 -0.02852 -388.31892 673.97962 137.62455 0.00187 0.00000 0.00000 0.00000 + C 5.55556 2.28249 -0.19769 -0.05796 0.01665 -0.00338 -836.26342 96.82274 143.71046 -0.00048 0.00000 0.00000 0.00000 + C 3.37902 3.54530 -0.15458 0.00689 0.06388 -0.00497 -300.92305 -714.16526 -537.01588 -0.00902 0.00000 0.00000 0.00000 + C 4.81964 3.53553 -0.02879 -0.02165 -0.03699 -0.02477 268.29156 502.83284 704.95081 -0.00822 0.00000 0.00000 0.00000 + C 5.80038 2.58474 10.45136 0.06549 -0.00243 -0.01311 32.87717 83.75440 641.90155 0.00103 0.00000 0.00000 0.00000 + C 0.22549 2.50704 10.01282 -0.05821 0.03542 0.03508 314.43035 -227.09917 -705.59821 -0.01201 0.00000 0.00000 0.00000 + C 6.54672 3.82198 10.39730 -0.00128 -0.03328 -0.01017 439.61060 146.86874 -441.77431 0.01408 0.00000 0.00000 0.00000 + C -0.57248 3.75368 10.25060 0.04754 -0.00488 -0.01662 549.08896 160.29101 -289.58603 -0.01972 0.00000 0.00000 0.00000 +32 +time= 391.000 (fs) Energy= -186.49883 (Hartree) Temperature= 436.349 (Given Temp.= 708.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.92603 -0.08992 -0.29091 -0.01757 0.00459 -0.00388 -404.67171 -102.77356 122.18560 -0.00049 0.00000 0.00000 0.00000 + C 1.26292 -0.02785 -0.50454 -0.02128 -0.04579 0.01605 -1111.57147 -8.63527 337.15439 -0.00499 0.00000 0.00000 0.00000 + C 7.63182 1.14788 -0.40812 0.01031 -0.00905 -0.00551 97.15195 -897.82090 -1139.82984 -0.00631 0.00000 0.00000 0.00000 + C 0.55473 1.17991 -0.47652 -0.02853 -0.01053 -0.00589 -292.61091 -282.58859 -960.26340 0.00446 0.00000 0.00000 0.00000 + C 1.60400 0.14892 10.14312 0.01054 -0.03459 0.01967 -22.90107 639.00691 -188.48585 -0.01594 0.00000 0.00000 0.00000 + C 4.44878 0.04544 10.64173 -0.03186 0.05073 -0.03275 -467.06019 190.84035 -457.41679 -0.02567 0.00000 0.00000 0.00000 + C 2.36057 1.37757 10.18878 -0.04269 -0.03235 0.02287 -133.87990 -117.46821 134.71429 0.01014 0.00000 0.00000 0.00000 + C 3.69969 1.32967 10.54580 0.04619 -0.01593 -0.02213 732.42259 287.54773 78.98556 -0.01336 0.00000 0.00000 0.00000 + C 6.91007 2.34407 -0.40208 0.03263 0.03218 0.01250 -283.51837 711.31263 619.51865 0.00762 0.00000 0.00000 0.00000 + C 1.22664 2.40774 -0.45920 0.03190 -0.00631 0.01615 327.49695 -896.19338 -952.51217 0.00584 0.00000 0.00000 0.00000 + C 7.62304 3.64830 -0.44913 0.00630 -0.05661 0.00966 -378.28035 476.33888 191.25441 -0.00238 0.00000 0.00000 0.00000 + C 0.53093 3.60468 -0.48875 -0.00402 0.05217 -0.00447 -302.30378 -421.23363 -171.03642 -0.00622 0.00000 0.00000 0.00000 + C 1.60750 2.57520 10.17590 0.01707 0.00372 -0.01647 177.40069 133.65968 -229.58941 0.01953 0.00000 0.00000 0.00000 + C 4.41614 2.57930 10.47332 -0.00976 -0.04686 0.01773 -890.91943 -462.02596 97.56260 0.02220 0.00000 0.00000 0.00000 + C 2.29922 3.80303 10.28449 -0.00707 0.02071 -0.00009 253.56715 65.71257 1227.58773 -0.00591 0.00000 0.00000 0.00000 + C 3.69930 3.75773 10.49089 0.00592 0.03884 0.00067 1079.28377 -543.75178 128.48264 0.01758 0.00000 0.00000 0.00000 + C 2.65215 -0.05412 -0.34176 0.00927 -0.07308 0.00795 1332.50209 333.19648 332.66176 0.00931 0.00000 0.00000 0.00000 + C 5.47116 -0.18136 -0.12324 0.04783 0.04846 -0.02166 -322.61179 -23.44444 -810.92737 0.01483 0.00000 0.00000 0.00000 + C 3.34678 1.10211 -0.27276 0.04414 0.05713 0.00722 -1295.37750 -314.18796 457.37921 0.00726 0.00000 0.00000 0.00000 + C 4.80612 1.05947 -0.28185 -0.02605 0.01181 0.03159 473.94751 660.90316 1056.59000 -0.01725 0.00000 0.00000 0.00000 + C 5.85166 0.11728 10.41866 0.00944 0.01358 0.01964 620.90609 188.84299 1384.29602 0.01353 0.00000 0.00000 0.00000 + C 0.17286 0.06622 10.22423 0.00634 0.00436 -0.02650 -200.63448 26.59828 -954.78248 0.01120 0.00000 0.00000 0.00000 + C 6.58162 1.36434 10.30772 -0.02293 -0.01049 0.00406 282.21506 -141.75832 134.38092 -0.02361 0.00000 0.00000 0.00000 + C -0.50597 1.29357 10.09643 -0.02593 0.01650 0.01714 828.91275 -165.23337 166.27834 0.01226 0.00000 0.00000 0.00000 + C 2.66416 2.39631 -0.21704 -0.02607 -0.05693 -0.02958 -472.73887 459.53177 17.05524 0.00278 0.00000 0.00000 0.00000 + C 5.54513 2.28410 -0.19644 -0.04312 0.01979 -0.00174 -1043.47306 161.22564 125.10185 0.00349 0.00000 0.00000 0.00000 + C 3.37640 3.54099 -0.15997 0.01479 0.07302 -0.00165 -262.73782 -430.32148 -539.01542 -0.00915 0.00000 0.00000 0.00000 + C 4.82135 3.53889 -0.02299 -0.03051 -0.04081 -0.02712 171.17830 335.44226 580.35037 -0.00879 0.00000 0.00000 0.00000 + C 5.80336 2.58546 10.45703 0.05974 -0.00437 -0.01521 297.92210 71.03529 566.85480 -0.00353 0.00000 0.00000 0.00000 + C 0.22616 2.50628 10.00743 -0.05411 0.03702 0.03596 67.18779 -75.42720 -539.09338 -0.01251 0.00000 0.00000 0.00000 + C 6.55092 3.82205 10.39262 -0.00194 -0.03321 -0.00694 419.49804 6.64458 -468.12361 0.01428 0.00000 0.00000 0.00000 + C -0.56525 3.75503 10.24713 0.04109 -0.00772 -0.01756 723.69787 135.02484 -347.31823 -0.02019 0.00000 0.00000 0.00000 +32 +time= 392.000 (fs) Energy= -186.50398 (Hartree) Temperature= 440.047 (Given Temp.= 707.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.92139 -0.09073 -0.28988 -0.01507 0.00635 -0.00635 -463.49024 -80.88024 102.61884 0.00224 0.00000 0.00000 0.00000 + C 1.25128 -0.02979 -0.50062 -0.00221 -0.04904 0.01533 -1163.29102 -194.70006 391.94027 -0.00785 0.00000 0.00000 0.00000 + C 7.63319 1.13882 -0.41939 0.00034 0.00658 -0.00222 136.04267 -906.47190 -1126.46390 -0.00890 0.00000 0.00000 0.00000 + C 0.55074 1.17674 -0.48606 -0.02609 -0.01202 -0.00495 -399.56069 -316.58084 -954.07893 0.00995 0.00000 0.00000 0.00000 + C 1.60421 0.15370 10.14210 0.01145 -0.04043 0.02064 20.68834 478.20485 -102.48763 -0.01549 0.00000 0.00000 0.00000 + C 4.44296 0.04936 10.63596 -0.01729 0.04725 -0.02966 -582.06427 391.29729 -576.29889 -0.02585 0.00000 0.00000 0.00000 + C 2.35754 1.37511 10.19102 -0.03486 -0.02729 0.02325 -303.43929 -245.44580 223.61629 0.00895 0.00000 0.00000 0.00000 + C 3.70866 1.33181 10.54566 0.02881 -0.02215 -0.02372 897.41013 213.68180 -13.51491 -0.01141 0.00000 0.00000 0.00000 + C 6.90865 2.35227 -0.39557 0.03026 0.01858 0.01023 -141.84388 819.94905 650.99165 0.00147 0.00000 0.00000 0.00000 + C 1.23111 2.39881 -0.46777 0.02264 0.00445 0.01654 447.04772 -893.74552 -856.86339 0.00355 0.00000 0.00000 0.00000 + C 7.61963 3.65061 -0.44688 0.00748 -0.06074 0.00957 -340.78449 230.99225 224.59738 0.00145 0.00000 0.00000 0.00000 + C 0.52784 3.60272 -0.49059 -0.00142 0.04837 -0.00410 -309.20186 -195.70743 -183.83566 -0.00747 0.00000 0.00000 0.00000 + C 1.60992 2.57665 10.17301 0.01553 0.00347 -0.01466 241.29075 144.59398 -289.37575 0.01971 0.00000 0.00000 0.00000 + C 4.40711 2.57292 10.47499 0.01281 -0.04162 0.01796 -902.71378 -638.22130 166.69518 0.02450 0.00000 0.00000 0.00000 + C 2.30138 3.80451 10.29638 -0.00516 0.02027 -0.00390 216.84351 147.94521 1188.73830 -0.00900 0.00000 0.00000 0.00000 + C 3.70999 3.75404 10.49217 -0.00933 0.04484 0.00023 1069.51688 -368.61542 127.19736 0.01801 0.00000 0.00000 0.00000 + C 2.66544 -0.05387 -0.33821 -0.01764 -0.08063 0.00471 1328.41269 25.34986 354.63339 0.00828 0.00000 0.00000 0.00000 + C 5.46999 -0.17962 -0.13197 0.04668 0.04954 -0.01731 -117.85852 174.50277 -873.60536 0.01409 0.00000 0.00000 0.00000 + C 3.33603 1.10139 -0.26803 0.05984 0.06532 0.00850 -1075.09529 -71.83594 472.47013 0.00924 0.00000 0.00000 0.00000 + C 4.80965 1.06635 -0.27033 -0.03690 0.00517 0.02769 353.04271 688.22416 1152.03374 -0.01831 0.00000 0.00000 0.00000 + C 5.85806 0.11966 10.43286 0.00343 0.01009 0.01514 639.85445 238.17245 1420.82782 0.01277 0.00000 0.00000 0.00000 + C 0.17118 0.06665 10.21390 0.01299 0.00417 -0.02402 -168.55459 43.50081 -1032.64391 0.01342 0.00000 0.00000 0.00000 + C 6.58342 1.36254 10.30919 -0.01975 -0.00757 0.00588 180.03655 -179.98552 146.72104 -0.02222 0.00000 0.00000 0.00000 + C -0.49899 1.29264 10.09874 -0.03347 0.01892 0.01511 697.37337 -92.88778 230.83623 0.01267 0.00000 0.00000 0.00000 + C 2.65852 2.39845 -0.21808 -0.02476 -0.06109 -0.02975 -563.99262 213.43909 -103.83631 0.00345 0.00000 0.00000 0.00000 + C 5.53326 2.28647 -0.19530 -0.02612 0.02270 -0.00041 -1186.23535 236.71818 114.14969 0.00727 0.00000 0.00000 0.00000 + C 3.37445 3.53980 -0.16525 0.01956 0.07605 0.00135 -194.31040 -119.64069 -528.78493 -0.00935 0.00000 0.00000 0.00000 + C 4.82176 3.54048 -0.01847 -0.03656 -0.03955 -0.02929 41.64304 158.84687 451.79551 -0.00909 0.00000 0.00000 0.00000 + C 5.80868 2.58597 10.46190 0.05100 -0.00669 -0.01684 531.70438 51.03713 487.19576 -0.00753 0.00000 0.00000 0.00000 + C 0.22461 2.50706 10.00368 -0.04712 0.03731 0.03636 -155.14419 77.60396 -375.77983 -0.01256 0.00000 0.00000 0.00000 + C 6.55490 3.82076 10.38780 -0.00147 -0.03098 -0.00380 398.44933 -128.72768 -481.65050 0.01378 0.00000 0.00000 0.00000 + C -0.55656 3.75603 10.24305 0.03245 -0.00965 -0.01809 868.22393 99.38639 -407.83871 -0.01975 0.00000 0.00000 0.00000 +32 +time= 393.000 (fs) Energy= -186.50987 (Hartree) Temperature= 450.298 (Given Temp.= 706.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.91628 -0.09125 -0.28914 -0.01111 0.00694 -0.00895 -511.51393 -52.67602 73.83764 0.00473 0.00000 0.00000 0.00000 + C 1.23990 -0.03368 -0.49619 0.01391 -0.04978 0.01408 -1138.69540 -388.90912 443.14221 -0.00941 0.00000 0.00000 0.00000 + C 7.63452 1.13028 -0.43041 -0.00901 0.02037 0.00117 133.49455 -853.47723 -1102.89322 -0.01072 0.00000 0.00000 0.00000 + C 0.54579 1.17318 -0.49553 -0.02180 -0.01291 -0.00388 -494.35802 -356.41756 -946.61803 0.01429 0.00000 0.00000 0.00000 + C 1.60488 0.15670 10.14194 0.01101 -0.04431 0.02111 66.72900 299.66411 -15.35145 -0.01410 0.00000 0.00000 0.00000 + C 4.43660 0.05508 10.62916 -0.00199 0.04167 -0.02614 -635.69799 572.54867 -680.42802 -0.02497 0.00000 0.00000 0.00000 + C 2.35317 1.37162 10.19414 -0.02573 -0.02128 0.02339 -436.74976 -349.57589 311.98863 0.00710 0.00000 0.00000 0.00000 + C 3.71855 1.33298 10.54457 0.00955 -0.02772 -0.02505 988.87104 117.26081 -109.72235 -0.00824 0.00000 0.00000 0.00000 + C 6.90850 2.36099 -0.38883 0.02558 0.00506 0.00787 -14.45544 871.98074 673.94687 -0.00431 0.00000 0.00000 0.00000 + C 1.23638 2.39031 -0.47542 0.01151 0.01373 0.01642 526.37889 -849.80819 -764.65290 0.00140 0.00000 0.00000 0.00000 + C 7.61662 3.65037 -0.44431 0.00790 -0.06094 0.00953 -300.46211 -23.18780 257.19652 0.00483 0.00000 0.00000 0.00000 + C 0.52478 3.60279 -0.49254 0.00134 0.04157 -0.00354 -306.07985 7.03430 -195.17813 -0.00839 0.00000 0.00000 0.00000 + C 1.61289 2.57820 10.16960 0.01246 0.00282 -0.01264 297.61287 154.57835 -340.67301 0.01874 0.00000 0.00000 0.00000 + C 4.39886 2.56503 10.47734 0.03388 -0.03204 0.01781 -824.45084 -789.38644 235.14126 0.02560 0.00000 0.00000 0.00000 + C 2.30328 3.80677 10.30777 -0.00268 0.01819 -0.00760 189.54288 226.28230 1138.58199 -0.01109 0.00000 0.00000 0.00000 + C 3.72000 3.75229 10.49341 -0.02248 0.04767 -0.00019 1000.62421 -175.26092 124.54207 0.01720 0.00000 0.00000 0.00000 + C 2.67762 -0.05691 -0.33457 -0.03819 -0.08117 0.00213 1218.15288 -303.93418 363.64614 0.00683 0.00000 0.00000 0.00000 + C 5.47074 -0.17590 -0.14116 0.04216 0.04673 -0.01251 75.77041 371.34742 -918.83586 0.01210 0.00000 0.00000 0.00000 + C 3.32803 1.10336 -0.26310 0.06920 0.06651 0.00930 -800.23630 196.42506 493.51636 0.01038 0.00000 0.00000 0.00000 + C 4.81158 1.07325 -0.25801 -0.04461 -0.00079 0.02356 192.47848 689.41429 1231.66220 -0.01787 0.00000 0.00000 0.00000 + C 5.86442 0.12239 10.44728 -0.00254 0.00539 0.01038 635.35881 272.41326 1441.58047 0.01109 0.00000 0.00000 0.00000 + C 0.17007 0.06725 10.20290 0.01880 0.00439 -0.02129 -110.74730 59.24752 -1100.62697 0.01475 0.00000 0.00000 0.00000 + C 6.58436 1.36049 10.31085 -0.01547 -0.00488 0.00755 94.35845 -205.62816 166.52011 -0.01983 0.00000 0.00000 0.00000 + C -0.49358 1.29251 10.10159 -0.03951 0.02046 0.01311 540.86054 -13.10821 285.82751 0.01241 0.00000 0.00000 0.00000 + C 2.65204 2.39803 -0.22030 -0.01962 -0.05942 -0.02900 -648.60963 -41.67146 -221.97247 0.00399 0.00000 0.00000 0.00000 + C 5.52068 2.28969 -0.19421 -0.00851 0.02490 0.00067 -1258.43917 322.38061 109.24712 0.01073 0.00000 0.00000 0.00000 + C 3.37336 3.54173 -0.17033 0.02070 0.07260 0.00389 -108.99364 193.69675 -507.93303 -0.00943 0.00000 0.00000 0.00000 + C 4.82068 3.54041 -0.01528 -0.03948 -0.03329 -0.03126 -108.53336 -6.88862 319.47086 -0.00916 0.00000 0.00000 0.00000 + C 5.81592 2.58619 10.46594 0.04051 -0.00925 -0.01804 724.17938 22.28926 404.57763 -0.01065 0.00000 0.00000 0.00000 + C 0.22118 2.50933 10.00151 -0.03777 0.03608 0.03629 -342.68797 227.39371 -216.70209 -0.01211 0.00000 0.00000 0.00000 + C 6.55871 3.81825 10.38297 -0.00019 -0.02682 -0.00076 380.93561 -251.22944 -483.13629 0.01251 0.00000 0.00000 0.00000 + C -0.54681 3.75660 10.23835 0.02221 -0.01045 -0.01814 975.36268 57.20207 -469.70174 -0.01841 0.00000 0.00000 0.00000 +32 +time= 394.000 (fs) Energy= -186.51626 (Hartree) Temperature= 466.499 (Given Temp.= 705.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.91084 -0.09148 -0.28879 -0.00578 0.00646 -0.01158 -543.27853 -22.97113 35.48409 0.00687 0.00000 0.00000 0.00000 + C 1.22938 -0.03950 -0.49130 0.02678 -0.04775 0.01237 -1051.78723 -581.71656 488.95127 -0.00967 0.00000 0.00000 0.00000 + C 7.63545 1.12281 -0.44110 -0.01714 0.03158 0.00445 93.18676 -747.75955 -1068.82080 -0.01179 0.00000 0.00000 0.00000 + C 0.54009 1.16918 -0.50490 -0.01591 -0.01325 -0.00262 -570.20874 -399.65399 -937.29813 0.01708 0.00000 0.00000 0.00000 + C 1.60598 0.15781 10.14266 0.00948 -0.04614 0.02109 109.88904 110.93712 71.27026 -0.01190 0.00000 0.00000 0.00000 + C 4.43033 0.06235 10.62147 0.01301 0.03388 -0.02226 -626.99799 727.38153 -768.97442 -0.02303 0.00000 0.00000 0.00000 + C 2.34787 1.36735 10.19813 -0.01628 -0.01468 0.02312 -530.16027 -427.15533 399.23080 0.00480 0.00000 0.00000 0.00000 + C 3.72857 1.33299 10.54248 -0.00991 -0.03190 -0.02586 1001.64314 1.04326 -208.93159 -0.00396 0.00000 0.00000 0.00000 + C 6.90941 2.36969 -0.38195 0.01923 -0.00788 0.00545 90.29088 869.53588 688.30002 -0.00925 0.00000 0.00000 0.00000 + C 1.24197 2.38260 -0.48219 -0.00090 0.02076 0.01581 559.39360 -771.30243 -677.31805 -0.00041 0.00000 0.00000 0.00000 + C 7.61402 3.64766 -0.44141 0.00771 -0.05721 0.00948 -260.28495 -271.20225 289.36401 0.00757 0.00000 0.00000 0.00000 + C 0.52186 3.60456 -0.49459 0.00394 0.03233 -0.00276 -292.52178 176.45400 -204.34466 -0.00879 0.00000 0.00000 0.00000 + C 1.61630 2.57982 10.16577 0.00829 0.00182 -0.01036 340.55012 161.96867 -383.13971 0.01662 0.00000 0.00000 0.00000 + C 4.39222 2.55604 10.48036 0.05175 -0.01838 0.01729 -664.37967 -899.18638 301.66202 0.02532 0.00000 0.00000 0.00000 + C 2.30502 3.80972 10.31854 0.00000 0.01471 -0.01108 173.59474 294.49078 1077.52658 -0.01212 0.00000 0.00000 0.00000 + C 3.72882 3.75253 10.49462 -0.03255 0.04695 -0.00051 882.41542 23.85070 120.56618 0.01511 0.00000 0.00000 0.00000 + C 2.68792 -0.06318 -0.33095 -0.05188 -0.07350 0.00033 1030.07207 -627.03702 362.79835 0.00489 0.00000 0.00000 0.00000 + C 5.47320 -0.17038 -0.15061 0.03457 0.04060 -0.00726 245.76573 552.17575 -945.44204 0.00918 0.00000 0.00000 0.00000 + C 3.32306 1.10799 -0.25791 0.07208 0.05976 0.00947 -496.70751 462.58906 518.47105 0.01038 0.00000 0.00000 0.00000 + C 4.81163 1.07993 -0.24506 -0.04908 -0.00556 0.01930 5.36395 667.94622 1295.27303 -0.01619 0.00000 0.00000 0.00000 + C 5.87050 0.12526 10.46174 -0.00803 -0.00012 0.00542 608.15376 287.17884 1445.86573 0.00853 0.00000 0.00000 0.00000 + C 0.16976 0.06800 10.19132 0.02327 0.00506 -0.01840 -31.12909 75.58970 -1158.24305 0.01510 0.00000 0.00000 0.00000 + C 6.58465 1.35829 10.31278 -0.01052 -0.00257 0.00895 28.72617 -220.11204 193.00093 -0.01653 0.00000 0.00000 0.00000 + C -0.48993 1.29322 10.10491 -0.04368 0.02095 0.01112 365.33563 70.72390 331.82300 0.01146 0.00000 0.00000 0.00000 + C 2.64492 2.39520 -0.22364 -0.01112 -0.05249 -0.02744 -711.48676 -283.00484 -334.31303 0.00451 0.00000 0.00000 0.00000 + C 5.50808 2.29385 -0.19312 0.00830 0.02588 0.00161 -1259.82861 415.42593 109.19949 0.01370 0.00000 0.00000 0.00000 + C 3.37315 3.54658 -0.17512 0.01845 0.06315 0.00606 -21.67682 484.74737 -478.52953 -0.00903 0.00000 0.00000 0.00000 + C 4.81801 3.53898 -0.01344 -0.03921 -0.02282 -0.03305 -266.72925 -142.51809 183.56370 -0.00902 0.00000 0.00000 0.00000 + C 5.82462 2.58603 10.46915 0.02927 -0.01177 -0.01870 870.28873 -16.03543 320.36628 -0.01264 0.00000 0.00000 0.00000 + C 0.21630 2.51302 10.00088 -0.02678 0.03316 0.03567 -487.71503 368.55772 -62.82711 -0.01110 0.00000 0.00000 0.00000 + C 6.56241 3.81471 10.37824 0.00164 -0.02107 0.00210 370.08655 -354.00350 -473.36542 0.01052 0.00000 0.00000 0.00000 + C -0.53641 3.75673 10.23304 0.01094 -0.00982 -0.01772 1040.13595 13.06212 -531.16923 -0.01620 0.00000 0.00000 0.00000 +32 +time= 395.000 (fs) Energy= -186.52245 (Hartree) Temperature= 485.242 (Given Temp.= 704.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90531 -0.09144 -0.28891 0.00064 0.00503 -0.01413 -553.70362 3.93812 -12.60064 0.00854 0.00000 0.00000 0.00000 + C 1.22021 -0.04713 -0.48602 0.03647 -0.04280 0.01028 -916.92336 -762.66250 527.69267 -0.00889 0.00000 0.00000 0.00000 + C 7.63566 1.11680 -0.45135 -0.02364 0.03989 0.00755 20.94224 -600.66859 -1024.66779 -0.01223 0.00000 0.00000 0.00000 + C 0.53388 1.16474 -0.51415 -0.00894 -0.01300 -0.00114 -621.37825 -444.09106 -925.24556 0.01815 0.00000 0.00000 0.00000 + C 1.60744 0.15700 10.14421 0.00712 -0.04587 0.02059 145.94998 -80.24391 155.74354 -0.00900 0.00000 0.00000 0.00000 + C 4.42475 0.07084 10.61306 0.02686 0.02393 -0.01817 -558.66017 848.10568 -841.21760 -0.02009 0.00000 0.00000 0.00000 + C 2.34203 1.36258 10.20297 -0.00724 -0.00790 0.02227 -583.81864 -476.76803 484.03404 0.00230 0.00000 0.00000 0.00000 + C 3.73793 1.33170 10.53938 -0.02807 -0.03372 -0.02609 936.91870 -129.27752 -309.42632 0.00112 0.00000 0.00000 0.00000 + C 6.91107 2.37785 -0.37501 0.01188 -0.01979 0.00304 166.66621 816.25079 693.95429 -0.01302 0.00000 0.00000 0.00000 + C 1.24739 2.37592 -0.48815 -0.01387 0.02526 0.01478 542.17355 -667.85279 -596.25440 -0.00186 0.00000 0.00000 0.00000 + C 7.61180 3.64268 -0.43820 0.00715 -0.04977 0.00931 -222.47239 -498.33320 321.13984 0.00959 0.00000 0.00000 0.00000 + C 0.51916 3.60760 -0.49669 0.00596 0.02122 -0.00190 -269.33471 304.20441 -210.59152 -0.00849 0.00000 0.00000 0.00000 + C 1.61996 2.58147 10.16161 0.00361 0.00057 -0.00785 366.16442 165.45972 -416.10471 0.01346 0.00000 0.00000 0.00000 + C 4.38785 2.54651 10.48401 0.06517 -0.00191 0.01643 -436.89969 -952.47297 365.04672 0.02351 0.00000 0.00000 0.00000 + C 2.30671 3.81319 10.32860 0.00258 0.00999 -0.01429 169.40048 347.42251 1006.22914 -0.01207 0.00000 0.00000 0.00000 + C 3.73611 3.75468 10.49577 -0.03899 0.04277 -0.00067 728.08272 215.02892 115.61481 0.01196 0.00000 0.00000 0.00000 + C 2.69585 -0.07230 -0.32739 -0.05948 -0.05810 -0.00080 793.23627 -912.08363 355.42289 0.00246 0.00000 0.00000 0.00000 + C 5.47701 -0.16333 -0.16014 0.02444 0.03215 -0.00175 381.01589 704.60272 -952.11033 0.00572 0.00000 0.00000 0.00000 + C 3.32116 1.11494 -0.25247 0.06917 0.04576 0.00905 -190.27156 695.44992 544.66531 0.00925 0.00000 0.00000 0.00000 + C 4.80968 1.08622 -0.23163 -0.05017 -0.00864 0.01497 -195.23859 629.05285 1342.78761 -0.01367 0.00000 0.00000 0.00000 + C 5.87610 0.12806 10.47607 -0.01261 -0.00609 0.00031 560.61430 279.72064 1433.03040 0.00520 0.00000 0.00000 0.00000 + C 0.17041 0.06895 10.17926 0.02608 0.00611 -0.01530 64.67892 94.39590 -1205.26477 0.01444 0.00000 0.00000 0.00000 + C 6.58450 1.35603 10.31503 -0.00520 -0.00085 0.01010 -14.91206 -225.30840 224.92598 -0.01245 0.00000 0.00000 0.00000 + C -0.48815 1.29476 10.10861 -0.04560 0.02034 0.00913 178.09824 154.56186 369.24441 0.00984 0.00000 0.00000 0.00000 + C 2.63753 2.39030 -0.22802 -0.00022 -0.04160 -0.02518 -739.66352 -490.56992 -438.21564 0.00504 0.00000 0.00000 0.00000 + C 5.49613 2.29896 -0.19199 0.02307 0.02520 0.00241 -1195.39969 511.06580 113.18570 0.01596 0.00000 0.00000 0.00000 + C 3.37369 3.55389 -0.17954 0.01361 0.04886 0.00776 54.22306 730.92720 -442.10879 -0.00785 0.00000 0.00000 0.00000 + C 4.81381 3.53666 -0.01300 -0.03606 -0.00952 -0.03452 -420.41161 -232.30632 44.18956 -0.00870 0.00000 0.00000 0.00000 + C 5.83431 2.58539 10.47151 0.01798 -0.01402 -0.01886 968.74472 -63.73121 236.29084 -0.01338 0.00000 0.00000 0.00000 + C 0.21045 2.51797 10.00172 -0.01487 0.02840 0.03447 -585.26834 495.03534 84.46802 -0.00955 0.00000 0.00000 0.00000 + C 6.56609 3.81039 10.37371 0.00366 -0.01421 0.00479 367.81060 -431.49044 -453.24296 0.00789 0.00000 0.00000 0.00000 + C -0.52581 3.75646 10.22713 -0.00068 -0.00752 -0.01686 1059.63591 -27.36187 -590.61471 -0.01318 0.00000 0.00000 0.00000 +32 +time= 396.000 (fs) Energy= -186.52750 (Hartree) Temperature= 500.857 (Given Temp.= 703.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89992 -0.09120 -0.28961 0.00768 0.00298 -0.01646 -538.79254 24.39825 -70.06628 0.00968 0.00000 0.00000 0.00000 + C 1.21273 -0.05633 -0.48044 0.04340 -0.03510 0.00791 -747.47072 -920.78544 558.05324 -0.00741 0.00000 0.00000 0.00000 + C 7.63490 1.11256 -0.46106 -0.02818 0.04509 0.01039 -76.15082 -424.28252 -971.07726 -0.01219 0.00000 0.00000 0.00000 + C 0.52743 1.15987 -0.52325 -0.00145 -0.01224 0.00058 -644.14706 -487.42813 -909.39134 0.01754 0.00000 0.00000 0.00000 + C 1.60915 0.15434 10.14658 0.00430 -0.04339 0.01966 171.83492 -266.02896 236.52397 -0.00557 0.00000 0.00000 0.00000 + C 4.42038 0.08011 10.60409 0.03881 0.01211 -0.01401 -436.42487 927.14117 -896.82562 -0.01628 0.00000 0.00000 0.00000 + C 2.33603 1.35759 10.20861 0.00083 -0.00139 0.02086 -600.45615 -498.52461 564.42074 -0.00020 0.00000 0.00000 0.00000 + C 3.74595 1.32906 10.53529 -0.04352 -0.03223 -0.02573 801.41812 -264.30836 -409.22855 0.00658 0.00000 0.00000 0.00000 + C 6.91319 2.38502 -0.36810 0.00405 -0.03044 0.00066 211.58361 717.22324 691.05219 -0.01547 0.00000 0.00000 0.00000 + C 1.25213 2.37042 -0.49338 -0.02649 0.02711 0.01341 473.46465 -549.80064 -522.58821 -0.00303 0.00000 0.00000 0.00000 + C 7.60991 3.63577 -0.43468 0.00652 -0.03928 0.00896 -188.27350 -690.81266 352.14061 0.01089 0.00000 0.00000 0.00000 + C 0.51677 3.61144 -0.49883 0.00719 0.00878 -0.00090 -238.96111 384.22634 -213.64960 -0.00739 0.00000 0.00000 0.00000 + C 1.62369 2.58311 10.15722 -0.00108 -0.00088 -0.00504 372.85296 164.10839 -438.95222 0.00943 0.00000 0.00000 0.00000 + C 4.38624 2.53712 10.48825 0.07355 0.01546 0.01523 -160.72490 -939.19178 424.17450 0.02013 0.00000 0.00000 0.00000 + C 2.30847 3.81700 10.33786 0.00486 0.00425 -0.01716 176.23927 380.53843 925.54150 -0.01104 0.00000 0.00000 0.00000 + C 3.74163 3.75853 10.49688 -0.04172 0.03591 -0.00066 552.54161 385.12706 110.34440 0.00810 0.00000 0.00000 0.00000 + C 2.70118 -0.08359 -0.32395 -0.06258 -0.03687 -0.00140 532.47259 -1129.46187 344.30173 -0.00032 0.00000 0.00000 0.00000 + C 5.48174 -0.15513 -0.16952 0.01262 0.02260 0.00377 472.52817 820.41549 -938.11954 0.00215 0.00000 0.00000 0.00000 + C 3.32213 1.12361 -0.24677 0.06172 0.02675 0.00810 96.79735 867.12971 569.63409 0.00730 0.00000 0.00000 0.00000 + C 4.80572 1.09201 -0.21789 -0.04778 -0.00984 0.01064 -396.01831 579.75593 1374.29885 -0.01073 0.00000 0.00000 0.00000 + C 5.88107 0.13054 10.49010 -0.01606 -0.01195 -0.00486 496.66294 248.59454 1402.59633 0.00124 0.00000 0.00000 0.00000 + C 0.17211 0.07012 10.16685 0.02697 0.00738 -0.01204 169.89107 117.25355 -1241.07816 0.01283 0.00000 0.00000 0.00000 + C 6.58414 1.35380 10.31765 0.00003 0.00024 0.01095 -35.84002 -223.79228 261.26048 -0.00776 0.00000 0.00000 0.00000 + C -0.48827 1.29711 10.11259 -0.04510 0.01865 0.00713 -12.28189 234.26679 398.42807 0.00760 0.00000 0.00000 0.00000 + C 2.63028 2.38380 -0.23334 0.01165 -0.02830 -0.02240 -724.14271 -649.83165 -531.43643 0.00556 0.00000 0.00000 0.00000 + C 5.48538 2.30499 -0.19078 0.03490 0.02264 0.00319 -1074.55771 602.74309 120.57007 0.01732 0.00000 0.00000 0.00000 + C 3.37478 3.56303 -0.18354 0.00723 0.03105 0.00905 108.68632 914.47727 -400.56902 -0.00569 0.00000 0.00000 0.00000 + C 4.80822 3.53400 -0.01398 -0.03037 0.00512 -0.03559 -558.51748 -266.08296 -97.88886 -0.00821 0.00000 0.00000 0.00000 + C 5.84452 2.58419 10.47305 0.00720 -0.01572 -0.01854 1020.82203 -119.67297 153.97465 -0.01285 0.00000 0.00000 0.00000 + C 0.20412 2.52397 10.00396 -0.00277 0.02181 0.03269 -633.07432 600.17345 223.56901 -0.00750 0.00000 0.00000 0.00000 + C 6.56984 3.80559 10.36947 0.00554 -0.00675 0.00728 374.64895 -480.05821 -423.57243 0.00476 0.00000 0.00000 0.00000 + C -0.51548 3.75588 10.22067 -0.01208 -0.00344 -0.01559 1033.38955 -57.50967 -646.44090 -0.00947 0.00000 0.00000 0.00000 +32 +time= 397.000 (fs) Energy= -186.53075 (Hartree) Temperature= 507.922 (Given Temp.= 702.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89495 -0.09084 -0.29097 0.01474 0.00066 -0.01844 -496.44904 36.08893 -136.01577 0.01025 0.00000 0.00000 0.00000 + C 1.20719 -0.06679 -0.47465 0.04779 -0.02505 0.00529 -554.72735 -1045.86168 579.11522 -0.00562 0.00000 0.00000 0.00000 + C 7.63300 1.11024 -0.47015 -0.03055 0.04720 0.01296 -189.94192 -231.19417 -908.93221 -0.01179 0.00000 0.00000 0.00000 + C 0.52106 1.15459 -0.53213 0.00587 -0.01104 0.00251 -637.02435 -527.70171 -888.64137 0.01545 0.00000 0.00000 0.00000 + C 1.61101 0.14996 10.14970 0.00130 -0.03875 0.01830 185.98282 -438.25863 312.19874 -0.00174 0.00000 0.00000 0.00000 + C 4.41769 0.08969 10.59473 0.04820 -0.00103 -0.00987 -268.75280 957.95013 -936.05053 -0.01177 0.00000 0.00000 0.00000 + C 2.33018 1.35265 10.21500 0.00760 0.00439 0.01889 -584.89759 -494.14818 638.35403 -0.00252 0.00000 0.00000 0.00000 + C 3.75202 1.32515 10.53023 -0.05517 -0.02676 -0.02481 607.12304 -390.90790 -506.26634 0.01185 0.00000 0.00000 0.00000 + C 6.91543 2.39080 -0.36130 -0.00375 -0.03947 -0.00158 223.90116 578.13694 679.79175 -0.01659 0.00000 0.00000 0.00000 + C 1.25568 2.36614 -0.49795 -0.03771 0.02664 0.01182 355.49603 -427.76042 -457.14049 -0.00408 0.00000 0.00000 0.00000 + C 7.60834 3.62739 -0.43087 0.00607 -0.02657 0.00837 -157.77742 -837.60571 381.67844 0.01152 0.00000 0.00000 0.00000 + C 0.51473 3.61556 -0.50096 0.00741 -0.00443 0.00014 -204.69761 412.38763 -213.04534 -0.00549 0.00000 0.00000 0.00000 + C 1.62730 2.58468 10.15271 -0.00538 -0.00248 -0.00199 360.90968 157.16045 -450.71821 0.00476 0.00000 0.00000 0.00000 + C 4.38768 2.52855 10.49303 0.07655 0.03145 0.01378 143.57173 -856.96069 477.92685 0.01535 0.00000 0.00000 0.00000 + C 2.31040 3.82090 10.34622 0.00662 -0.00218 -0.01971 192.58997 390.23237 836.60170 -0.00917 0.00000 0.00000 0.00000 + C 3.74534 3.76377 10.49793 -0.04088 0.02723 -0.00046 370.63641 524.31078 105.39450 0.00393 0.00000 0.00000 0.00000 + C 2.70383 -0.09617 -0.32063 -0.06272 -0.01252 -0.00166 265.60254 -1257.55433 331.60362 -0.00326 0.00000 0.00000 0.00000 + C 5.48688 -0.14617 -0.17855 -0.00007 0.01299 0.00905 514.63226 896.32367 -903.74370 -0.00120 0.00000 0.00000 0.00000 + C 3.32560 1.13320 -0.24086 0.05105 0.00561 0.00676 347.46068 959.07507 591.27113 0.00502 0.00000 0.00000 0.00000 + C 4.79988 1.09729 -0.20399 -0.04196 -0.00922 0.00635 -583.54173 527.75403 1390.05801 -0.00773 0.00000 0.00000 0.00000 + C 5.88528 0.13249 10.50364 -0.01819 -0.01728 -0.01004 420.91923 194.65655 1354.33971 -0.00313 0.00000 0.00000 0.00000 + C 0.17487 0.07157 10.15420 0.02583 0.00874 -0.00863 276.85271 145.07699 -1265.26063 0.01039 0.00000 0.00000 0.00000 + C 6.58379 1.35161 10.32065 0.00478 0.00055 0.01157 -34.95998 -218.28557 300.79740 -0.00269 0.00000 0.00000 0.00000 + C -0.49024 1.30017 10.11678 -0.04208 0.01606 0.00517 -196.59856 305.82979 419.53881 0.00486 0.00000 0.00000 0.00000 + C 2.62367 2.37627 -0.23946 0.02298 -0.01407 -0.01931 -661.82025 -752.53150 -612.39830 0.00590 0.00000 0.00000 0.00000 + C 5.47628 2.31182 -0.18947 0.04325 0.01833 0.00397 -909.99899 683.20847 131.19580 0.01765 0.00000 0.00000 0.00000 + C 3.37614 3.57327 -0.18710 0.00032 0.01137 0.00989 136.08826 1023.06559 -355.46455 -0.00251 0.00000 0.00000 0.00000 + C 4.80151 3.53160 -0.01639 -0.02261 0.01956 -0.03611 -671.50197 -239.75989 -241.57147 -0.00754 0.00000 0.00000 0.00000 + C 5.85482 2.58238 10.47380 -0.00267 -0.01659 -0.01777 1029.65934 -181.61003 74.98064 -0.01116 0.00000 0.00000 0.00000 + C 0.19780 2.53074 10.00749 0.00880 0.01360 0.03035 -631.60034 677.30252 352.83216 -0.00505 0.00000 0.00000 0.00000 + C 6.57373 3.80061 10.36562 0.00699 0.00069 0.00949 389.76561 -497.99827 -385.23693 0.00132 0.00000 0.00000 0.00000 + C -0.50585 3.75518 10.21370 -0.02265 0.00234 -0.01392 963.09843 -70.42125 -697.19266 -0.00522 0.00000 0.00000 0.00000 +32 +time= 398.000 (fs) Energy= -186.53202 (Hartree) Temperature= 503.892 (Given Temp.= 701.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89068 -0.09046 -0.29306 0.02112 -0.00163 -0.01991 -426.91230 38.12436 -209.09020 0.01027 0.00000 0.00000 0.00000 + C 1.20370 -0.07808 -0.46875 0.04993 -0.01325 0.00260 -348.74108 -1129.30332 590.10405 -0.00381 0.00000 0.00000 0.00000 + C 7.62988 1.10991 -0.47854 -0.03061 0.04636 0.01519 -311.58555 -33.60041 -839.19918 -0.01111 0.00000 0.00000 0.00000 + C 0.51505 1.14896 -0.54075 0.01232 -0.00942 0.00465 -601.26517 -563.25785 -862.09130 0.01219 0.00000 0.00000 0.00000 + C 1.61289 0.14407 10.15351 -0.00151 -0.03207 0.01663 187.91348 -588.96908 381.38604 0.00228 0.00000 0.00000 0.00000 + C 4.41703 0.09905 10.58514 0.05456 -0.01448 -0.00588 -66.32167 936.17201 -959.36477 -0.00675 0.00000 0.00000 0.00000 + C 2.32475 1.34798 10.22204 0.01283 0.00909 0.01647 -542.98971 -467.08636 703.96573 -0.00451 0.00000 0.00000 0.00000 + C 3.75572 1.32021 10.52424 -0.06220 -0.01722 -0.02335 370.00677 -493.35243 -598.66981 0.01639 0.00000 0.00000 0.00000 + C 6.91747 2.39486 -0.35469 -0.01111 -0.04654 -0.00361 204.45122 405.85531 660.80546 -0.01645 0.00000 0.00000 0.00000 + C 1.25763 2.36303 -0.50195 -0.04638 0.02424 0.01028 194.51014 -310.76224 -400.37453 -0.00513 0.00000 0.00000 0.00000 + C 7.60704 3.61808 -0.42678 0.00597 -0.01263 0.00743 -129.99008 -931.06367 408.90733 0.01157 0.00000 0.00000 0.00000 + C 0.51302 3.61943 -0.50304 0.00663 -0.01772 0.00119 -170.55960 386.66631 -208.60968 -0.00292 0.00000 0.00000 0.00000 + C 1.63062 2.58612 10.14821 -0.00897 -0.00415 0.00131 332.29680 144.11397 -450.66583 -0.00026 0.00000 0.00000 0.00000 + C 4.39223 2.52143 10.49828 0.07427 0.04411 0.01204 454.57642 -712.39653 525.57483 0.00946 0.00000 0.00000 0.00000 + C 2.31256 3.82464 10.35363 0.00779 -0.00904 -0.02188 216.22246 374.14846 740.48451 -0.00665 0.00000 0.00000 0.00000 + C 3.74730 3.77004 10.49895 -0.03682 0.01778 -0.00011 196.41714 626.25838 101.53160 -0.00017 0.00000 0.00000 0.00000 + C 2.70387 -0.10903 -0.31745 -0.06112 0.01212 -0.00172 3.84139 -1285.77384 318.66596 -0.00613 0.00000 0.00000 0.00000 + C 5.49193 -0.13684 -0.18706 -0.01265 0.00405 0.01383 504.92530 933.10816 -850.15033 -0.00413 0.00000 0.00000 0.00000 + C 3.33110 1.14285 -0.23478 0.03812 -0.01488 0.00520 550.25480 964.45846 608.05591 0.00297 0.00000 0.00000 0.00000 + C 4.79243 1.10209 -0.19009 -0.03279 -0.00706 0.00215 -744.70502 480.30544 1390.53192 -0.00490 0.00000 0.00000 0.00000 + C 5.88867 0.13369 10.51652 -0.01893 -0.02172 -0.01513 338.70226 120.30734 1288.33687 -0.00764 0.00000 0.00000 0.00000 + C 0.17865 0.07335 10.14143 0.02275 0.00993 -0.00514 377.63561 178.20947 -1277.45871 0.00729 0.00000 0.00000 0.00000 + C 6.58364 1.34949 10.32408 0.00867 0.00009 0.01197 -14.72571 -212.01780 342.62498 0.00252 0.00000 0.00000 0.00000 + C -0.49389 1.30383 10.12111 -0.03662 0.01281 0.00318 -365.34869 366.03565 432.99820 0.00180 0.00000 0.00000 0.00000 + C 2.61811 2.36831 -0.24627 0.03241 -0.00026 -0.01618 -555.50878 -796.37859 -680.30916 0.00583 0.00000 0.00000 0.00000 + C 5.46912 2.31928 -0.18802 0.04795 0.01268 0.00479 -716.08481 745.77485 144.99842 0.01686 0.00000 0.00000 0.00000 + C 3.37749 3.58377 -0.19018 -0.00639 -0.00870 0.01027 134.92468 1050.87274 -308.48887 0.00152 0.00000 0.00000 0.00000 + C 4.79399 3.53005 -0.02024 -0.01330 0.03247 -0.03605 -751.79251 -155.24755 -385.10559 -0.00663 0.00000 0.00000 0.00000 + C 5.86481 2.57992 10.47381 -0.01129 -0.01638 -0.01661 999.85956 -246.21777 0.77758 -0.00851 0.00000 0.00000 0.00000 + C 0.19196 2.53795 10.01220 0.01926 0.00425 0.02755 -583.95136 720.60239 470.65986 -0.00235 0.00000 0.00000 0.00000 + C 6.57785 3.79575 10.36223 0.00780 0.00762 0.01141 411.26977 -486.02922 -339.34787 -0.00224 0.00000 0.00000 0.00000 + C -0.49732 3.75458 10.20628 -0.03187 0.00944 -0.01202 852.67422 -59.55664 -741.48337 -0.00066 0.00000 0.00000 0.00000 +32 +time= 399.000 (fs) Energy= -186.53179 (Hartree) Temperature= 490.243 (Given Temp.= 700.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.88735 -0.09015 -0.29594 0.02605 -0.00365 -0.02079 -333.24928 30.81479 -287.35134 0.00976 0.00000 0.00000 0.00000 + C 1.20232 -0.08973 -0.46284 0.04991 -0.00054 -0.00013 -138.25087 -1165.04895 590.99835 -0.00219 0.00000 0.00000 0.00000 + C 7.62557 1.11148 -0.48617 -0.02839 0.04274 0.01704 -431.94822 157.07958 -763.17590 -0.01016 0.00000 0.00000 0.00000 + C 0.50964 1.14303 -0.54904 0.01742 -0.00736 0.00690 -540.85403 -592.58895 -828.92546 0.00811 0.00000 0.00000 0.00000 + C 1.61468 0.13696 10.15795 -0.00393 -0.02362 0.01471 178.66861 -710.79221 443.22062 0.00629 0.00000 0.00000 0.00000 + C 4.41862 0.10766 10.57546 0.05737 -0.02714 -0.00211 158.52079 861.40341 -967.75762 -0.00153 0.00000 0.00000 0.00000 + C 2.31993 1.34376 10.22963 0.01649 0.01248 0.01366 -481.44048 -422.10625 759.85612 -0.00605 0.00000 0.00000 0.00000 + C 3.75681 1.31465 10.51739 -0.06405 -0.00451 -0.02132 108.89397 -555.85096 -684.65231 0.01974 0.00000 0.00000 0.00000 + C 6.91903 2.39694 -0.34834 -0.01764 -0.05113 -0.00539 155.55176 208.37396 635.07217 -0.01523 0.00000 0.00000 0.00000 + C 1.25764 2.36097 -0.50547 -0.05158 0.02032 0.00890 1.15801 -206.25784 -351.72660 -0.00619 0.00000 0.00000 0.00000 + C 7.60600 3.60841 -0.42245 0.00616 0.00135 0.00616 -103.36427 -967.53239 432.56711 0.01109 0.00000 0.00000 0.00000 + C 0.51162 3.62251 -0.50505 0.00502 -0.03022 0.00223 -140.55877 307.67244 -200.37653 0.00008 0.00000 0.00000 0.00000 + C 1.63352 2.58737 10.14383 -0.01179 -0.00582 0.00478 290.05650 124.73316 -437.95736 -0.00530 0.00000 0.00000 0.00000 + C 4.39974 2.51623 10.50395 0.06707 0.05222 0.00997 751.68387 -519.79768 566.21905 0.00293 0.00000 0.00000 0.00000 + C 2.31501 3.82795 10.36001 0.00822 -0.01597 -0.02369 244.64214 330.95921 638.50456 -0.00373 0.00000 0.00000 0.00000 + C 3.74772 3.77692 10.49994 -0.03004 0.00833 0.00037 42.23628 688.86148 99.34700 -0.00386 0.00000 0.00000 0.00000 + C 2.70140 -0.12117 -0.31438 -0.05818 0.03465 -0.00157 -246.82094 -1214.91575 306.31724 -0.00870 0.00000 0.00000 0.00000 + C 5.49638 -0.12749 -0.19485 -0.02406 -0.00363 0.01796 444.78809 934.38173 -779.52152 -0.00655 0.00000 0.00000 0.00000 + C 3.33808 1.15172 -0.22858 0.02354 -0.03262 0.00343 697.52669 887.60138 619.30938 0.00158 0.00000 0.00000 0.00000 + C 4.78377 1.10653 -0.17632 -0.02065 -0.00393 -0.00189 -866.88997 443.46496 1376.41950 -0.00229 0.00000 0.00000 0.00000 + C 5.89122 0.13398 10.52857 -0.01822 -0.02500 -0.02007 255.52099 29.29894 1205.03539 -0.01197 0.00000 0.00000 0.00000 + C 0.18330 0.07551 10.12865 0.01793 0.01079 -0.00163 464.73214 216.01905 -1277.61210 0.00379 0.00000 0.00000 0.00000 + C 6.58385 1.34741 10.32794 0.01139 -0.00111 0.01218 21.09641 -208.13947 386.00566 0.00758 0.00000 0.00000 0.00000 + C -0.49899 1.30795 10.12550 -0.02892 0.00917 0.00122 -509.46156 412.57585 438.85998 -0.00138 0.00000 0.00000 0.00000 + C 2.61398 2.36047 -0.25362 0.03893 0.01221 -0.01316 -413.45358 -784.31955 -735.52330 0.00515 0.00000 0.00000 0.00000 + C 5.46404 2.32713 -0.18640 0.04909 0.00635 0.00569 -507.64497 785.50977 162.20617 0.01499 0.00000 0.00000 0.00000 + C 3.37855 3.59375 -0.19280 -0.01251 -0.02756 0.01019 106.51556 997.91536 -261.39289 0.00606 0.00000 0.00000 0.00000 + C 4.78605 3.52985 -0.02551 -0.00295 0.04288 -0.03542 -793.95637 -19.53577 -526.66850 -0.00551 0.00000 0.00000 0.00000 + C 5.87419 2.57682 10.47313 -0.01837 -0.01501 -0.01514 937.14212 -309.33589 -67.42235 -0.00517 0.00000 0.00000 0.00000 + C 0.18701 2.54521 10.01795 0.02801 -0.00558 0.02448 -495.34687 726.17351 575.83653 0.00040 0.00000 0.00000 0.00000 + C 6.58221 3.79129 10.35935 0.00781 0.01354 0.01293 436.51655 -446.77742 -287.05314 -0.00568 0.00000 0.00000 0.00000 + C -0.49024 3.75438 10.19850 -0.03929 0.01720 -0.00996 707.98969 -19.83950 -778.65789 0.00393 0.00000 0.00000 0.00000 +32 +time= 400.000 (fs) Energy= -186.53088 (Hartree) Temperature= 471.703 (Given Temp.= 699.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.88514 -0.08999 -0.29962 0.02895 -0.00522 -0.02104 -221.48044 15.42125 -368.59940 0.00877 0.00000 0.00000 0.00000 + C 1.20300 -0.10124 -0.45702 0.04763 0.01208 -0.00286 68.62735 -1150.41276 581.85448 -0.00084 0.00000 0.00000 0.00000 + C 7.62014 1.11478 -0.49300 -0.02404 0.03654 0.01846 -542.22117 330.24847 -682.28867 -0.00893 0.00000 0.00000 0.00000 + C 0.50503 1.13689 -0.55693 0.02081 -0.00486 0.00923 -461.50765 -614.22965 -788.70663 0.00358 0.00000 0.00000 0.00000 + C 1.61628 0.12899 10.16292 -0.00577 -0.01388 0.01265 159.99461 -797.46262 497.13155 0.01005 0.00000 0.00000 0.00000 + C 4.42253 0.11504 10.56583 0.05622 -0.03763 0.00138 391.74733 737.59948 -962.49951 0.00357 0.00000 0.00000 0.00000 + C 2.31586 1.34011 10.23768 0.01859 0.01447 0.01055 -406.80456 -364.74818 804.90517 -0.00704 0.00000 0.00000 0.00000 + C 3.75525 1.30899 10.50977 -0.06051 0.00972 -0.01868 -155.55976 -566.32309 -762.36181 0.02162 0.00000 0.00000 0.00000 + C 6.91984 2.39690 -0.34230 -0.02297 -0.05275 -0.00689 80.91066 -4.47513 603.70814 -0.01312 0.00000 0.00000 0.00000 + C 1.25553 2.35977 -0.50857 -0.05267 0.01523 0.00779 -210.54857 -119.86183 -310.20584 -0.00717 0.00000 0.00000 0.00000 + C 7.60524 3.59893 -0.41794 0.00647 0.01425 0.00460 -76.55892 -947.98751 451.54481 0.01013 0.00000 0.00000 0.00000 + C 0.51044 3.62430 -0.50693 0.00289 -0.04100 0.00326 -117.90280 179.19049 -188.40532 0.00326 0.00000 0.00000 0.00000 + C 1.63589 2.58836 10.13971 -0.01369 -0.00749 0.00829 237.48058 99.05076 -412.10375 -0.01005 0.00000 0.00000 0.00000 + C 4.40990 2.51325 10.50994 0.05559 0.05550 0.00758 1016.17596 -297.93445 598.88977 -0.00372 0.00000 0.00000 0.00000 + C 2.31776 3.83056 10.36533 0.00790 -0.02256 -0.02511 274.88349 260.66532 531.98798 -0.00065 0.00000 0.00000 0.00000 + C 3.74691 3.78406 10.50093 -0.02102 -0.00049 0.00088 -81.65855 713.15002 99.34838 -0.00690 0.00000 0.00000 0.00000 + C 2.69658 -0.13173 -0.31143 -0.05387 0.05320 -0.00125 -482.03658 -1055.11936 295.39948 -0.01083 0.00000 0.00000 0.00000 + C 5.49978 -0.11843 -0.20180 -0.03344 -0.00988 0.02132 339.61607 906.03293 -694.61540 -0.00848 0.00000 0.00000 0.00000 + C 3.34592 1.15913 -0.22234 0.00765 -0.04641 0.00156 784.11998 740.90760 624.37540 0.00113 0.00000 0.00000 0.00000 + C 4.77437 1.11074 -0.16283 -0.00603 -0.00046 -0.00567 -939.11228 420.94149 1348.74210 0.00011 0.00000 0.00000 0.00000 + C 5.89299 0.13325 10.53962 -0.01614 -0.02696 -0.02469 177.07405 -73.72098 1105.19083 -0.01580 0.00000 0.00000 0.00000 + C 0.18861 0.07808 10.11599 0.01171 0.01118 0.00193 531.62625 257.21791 -1265.92631 0.00016 0.00000 0.00000 0.00000 + C 6.58453 1.34531 10.33224 0.01274 -0.00288 0.01223 67.54840 -209.65578 430.37783 0.01225 0.00000 0.00000 0.00000 + C -0.50519 1.31239 10.12988 -0.01934 0.00538 -0.00071 -620.81788 444.26436 437.48348 -0.00443 0.00000 0.00000 0.00000 + C 2.61150 2.35324 -0.26141 0.04206 0.02267 -0.01041 -247.67140 -722.85221 -779.00969 0.00375 0.00000 0.00000 0.00000 + C 5.46106 2.33513 -0.18456 0.04696 0.00011 0.00665 -298.81328 800.26837 183.16706 0.01220 0.00000 0.00000 0.00000 + C 3.37909 3.60246 -0.19496 -0.01800 -0.04369 0.00957 53.63274 870.40831 -215.86799 0.01064 0.00000 0.00000 0.00000 + C 4.77810 3.53142 -0.03216 0.00781 0.05013 -0.03428 -794.59791 156.75908 -664.54045 -0.00421 0.00000 0.00000 0.00000 + C 5.88267 2.57316 10.47185 -0.02357 -0.01244 -0.01344 848.24398 -366.47962 -128.66566 -0.00150 0.00000 0.00000 0.00000 + C 0.18328 2.55214 10.02463 0.03450 -0.01483 0.02129 -373.19124 692.80946 667.92824 0.00295 0.00000 0.00000 0.00000 + C 6.58683 3.78744 10.35706 0.00695 0.01809 0.01416 462.29851 -384.72422 -229.88676 -0.00879 0.00000 0.00000 0.00000 + C -0.48488 3.75489 10.19041 -0.04441 0.02470 -0.00794 536.50302 51.05210 -808.35152 0.00825 0.00000 0.00000 0.00000 +32 +time= 401.000 (fs) Energy= -186.53019 (Hartree) Temperature= 454.331 (Given Temp.= 699.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.88414 -0.09006 -0.30413 0.02939 -0.00625 -0.02063 -99.78546 -6.17734 -450.59390 0.00734 0.00000 0.00000 0.00000 + C 1.20564 -0.11211 -0.45139 0.04288 0.02347 -0.00555 263.50744 -1086.62924 562.91620 0.00024 0.00000 0.00000 0.00000 + C 7.61380 1.11955 -0.49898 -0.01784 0.02799 0.01942 -634.34118 476.37074 -598.10587 -0.00739 0.00000 0.00000 0.00000 + C 0.50133 1.13062 -0.56434 0.02246 -0.00198 0.01155 -370.32419 -626.66345 -741.17855 -0.00107 0.00000 0.00000 0.00000 + C 1.61762 0.12054 10.16835 -0.00690 -0.00348 0.01051 134.33909 -844.68566 542.96334 0.01330 0.00000 0.00000 0.00000 + C 4.42871 0.12078 10.55638 0.05081 -0.04476 0.00445 617.96816 573.95354 -945.06338 0.00821 0.00000 0.00000 0.00000 + C 2.31261 1.33711 10.24607 0.01914 0.01509 0.00723 -325.42366 -300.81523 838.31954 -0.00740 0.00000 0.00000 0.00000 + C 3.75123 1.30380 10.50147 -0.05175 0.02336 -0.01541 -402.29768 -519.39980 -829.84317 0.02192 0.00000 0.00000 0.00000 + C 6.91969 2.39469 -0.33662 -0.02680 -0.05099 -0.00810 -14.44363 -221.16527 567.94990 -0.01033 0.00000 0.00000 0.00000 + C 1.25129 2.35922 -0.51132 -0.04953 0.00935 0.00706 -424.38850 -55.77183 -274.43392 -0.00791 0.00000 0.00000 0.00000 + C 7.60475 3.59015 -0.41329 0.00662 0.02513 0.00284 -49.03486 -877.76944 464.84050 0.00871 0.00000 0.00000 0.00000 + C 0.50939 3.62438 -0.50866 0.00061 -0.04906 0.00427 -104.58241 8.54472 -172.75836 0.00635 0.00000 0.00000 0.00000 + C 1.63768 2.58903 10.13598 -0.01476 -0.00901 0.01179 178.31569 67.07522 -373.02447 -0.01422 0.00000 0.00000 0.00000 + C 4.42223 2.51259 10.51616 0.04063 0.05452 0.00483 1232.13463 -66.18679 622.65097 -0.00992 0.00000 0.00000 0.00000 + C 2.32080 3.83220 10.36956 0.00675 -0.02835 -0.02619 303.97789 164.79315 422.24217 0.00232 0.00000 0.00000 0.00000 + C 3.74524 3.79108 10.50195 -0.01038 -0.00830 0.00144 -167.02801 702.42696 101.68818 -0.00913 0.00000 0.00000 0.00000 + C 2.68961 -0.13996 -0.30856 -0.04764 0.06636 -0.00064 -697.49449 -823.54929 286.59356 -0.01239 0.00000 0.00000 0.00000 + C 5.50176 -0.10989 -0.20778 -0.03999 -0.01471 0.02387 198.04223 854.34306 -598.56055 -0.00992 0.00000 0.00000 0.00000 + C 3.35398 1.16454 -0.21611 -0.00915 -0.05569 -0.00041 805.96135 541.12452 623.09386 0.00165 0.00000 0.00000 0.00000 + C 4.76485 1.11488 -0.14975 0.01011 0.00282 -0.00910 -952.38268 413.90071 1308.87164 0.00238 0.00000 0.00000 0.00000 + C 5.89408 0.13141 10.54952 -0.01273 -0.02759 -0.02892 108.57438 -183.58629 990.11444 -0.01885 0.00000 0.00000 0.00000 + C 0.19435 0.08108 10.10357 0.00452 0.01101 0.00552 573.22441 300.04109 -1242.53494 -0.00332 0.00000 0.00000 0.00000 + C 6.58572 1.34313 10.33700 0.01264 -0.00499 0.01216 119.08699 -218.91346 475.31676 0.01628 0.00000 0.00000 0.00000 + C -0.51212 1.31700 10.13417 -0.00835 0.00170 -0.00258 -692.66502 460.93090 429.13938 -0.00711 0.00000 0.00000 0.00000 + C 2.61078 2.34703 -0.26953 0.04178 0.03078 -0.00795 -71.79460 -620.80932 -812.30092 0.00170 0.00000 0.00000 0.00000 + C 5.46004 2.34304 -0.18248 0.04200 -0.00545 0.00759 -102.18381 790.92462 208.17675 0.00875 0.00000 0.00000 0.00000 + C 3.37888 3.60926 -0.19670 -0.02290 -0.05585 0.00849 -20.98320 680.22183 -173.94544 0.01471 0.00000 0.00000 0.00000 + C 4.77058 3.53503 -0.04013 0.01826 0.05392 -0.03263 -752.76063 360.84763 -797.31944 -0.00281 0.00000 0.00000 0.00000 + C 5.89008 2.56903 10.47002 -0.02667 -0.00877 -0.01156 741.01539 -413.08110 -182.36172 0.00215 0.00000 0.00000 0.00000 + C 0.18101 2.55837 10.03210 0.03832 -0.02250 0.01810 -226.84756 623.38426 747.18863 0.00507 0.00000 0.00000 0.00000 + C 6.59169 3.78438 10.35537 0.00518 0.02111 0.01499 485.18715 -305.63296 -168.93710 -0.01135 0.00000 0.00000 0.00000 + C -0.48140 3.75641 10.18210 -0.04680 0.03086 -0.00603 347.42679 151.95348 -831.10412 0.01203 0.00000 0.00000 0.00000 +32 +time= 402.000 (fs) Energy= -186.53032 (Hartree) Temperature= 443.216 (Given Temp.= 699.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.88436 -0.09037 -0.30944 0.02722 -0.00671 -0.01955 22.13502 -31.80711 -531.02644 0.00554 0.00000 0.00000 0.00000 + C 1.21001 -0.12190 -0.44605 0.03535 0.03280 -0.00820 437.30920 -979.25738 534.43358 0.00111 0.00000 0.00000 0.00000 + C 7.60679 1.12541 -0.50410 -0.01018 0.01741 0.01989 -701.41028 586.81180 -512.34104 -0.00552 0.00000 0.00000 0.00000 + C 0.49858 1.12434 -0.57120 0.02240 0.00129 0.01376 -274.22801 -628.56021 -686.35150 -0.00555 0.00000 0.00000 0.00000 + C 1.61867 0.11204 10.17415 -0.00724 0.00680 0.00839 104.64359 -850.59717 580.74208 0.01581 0.00000 0.00000 0.00000 + C 4.43692 0.12462 10.54721 0.04121 -0.04781 0.00704 820.87144 384.15463 -917.42388 0.01212 0.00000 0.00000 0.00000 + C 2.31018 1.33475 10.25466 0.01829 0.01450 0.00377 -243.44953 -235.69874 859.67451 -0.00711 0.00000 0.00000 0.00000 + C 3.74512 1.29962 10.49262 -0.03828 0.03452 -0.01152 -611.19692 -418.10660 -885.04494 0.02071 0.00000 0.00000 0.00000 + C 6.91845 2.39040 -0.33133 -0.02886 -0.04554 -0.00904 -124.52752 -428.70715 528.92646 -0.00707 0.00000 0.00000 0.00000 + C 1.24505 2.35905 -0.51374 -0.04252 0.00300 0.00664 -623.94601 -16.70830 -242.71372 -0.00819 0.00000 0.00000 0.00000 + C 7.60453 3.58250 -0.40857 0.00629 0.03319 0.00093 -21.30935 -765.61291 471.86249 0.00682 0.00000 0.00000 0.00000 + C 0.50838 3.62245 -0.51019 -0.00134 -0.05356 0.00527 -101.00210 -193.35258 -153.51919 0.00909 0.00000 0.00000 0.00000 + C 1.63884 2.58933 10.13277 -0.01498 -0.01038 0.01518 115.84099 29.36329 -320.87009 -0.01753 0.00000 0.00000 0.00000 + C 4.43610 2.51417 10.52252 0.02332 0.05019 0.00177 1387.04450 158.79779 636.27236 -0.01521 0.00000 0.00000 0.00000 + C 2.32408 3.83267 10.37266 0.00483 -0.03289 -0.02693 328.73727 46.55422 310.27041 0.00490 0.00000 0.00000 0.00000 + C 3.74316 3.79769 10.50302 0.00122 -0.01495 0.00192 -208.05991 661.32727 106.54373 -0.01043 0.00000 0.00000 0.00000 + C 2.68074 -0.14538 -0.30575 -0.03892 0.07345 0.00030 -886.53462 -542.31825 281.07730 -0.01327 0.00000 0.00000 0.00000 + C 5.50207 -0.10203 -0.21273 -0.04323 -0.01814 0.02555 31.58329 785.38682 -494.48029 -0.01090 0.00000 0.00000 0.00000 + C 3.36158 1.16761 -0.20996 -0.02604 -0.06036 -0.00244 760.33155 306.67810 615.18673 0.00291 0.00000 0.00000 0.00000 + C 4.75584 1.11909 -0.13716 0.02652 0.00549 -0.01208 -901.33212 421.44200 1258.38706 0.00452 0.00000 0.00000 0.00000 + C 5.89463 0.12846 10.55814 -0.00814 -0.02687 -0.03257 55.12809 -295.21304 861.24487 -0.02093 0.00000 0.00000 0.00000 + C 0.20021 0.08451 10.09149 -0.00311 0.01027 0.00909 586.15009 342.37884 -1207.53009 -0.00640 0.00000 0.00000 0.00000 + C 6.58742 1.34075 10.34220 0.01111 -0.00711 0.01194 169.90119 -237.22556 520.56068 0.01949 0.00000 0.00000 0.00000 + C -0.51932 1.32164 10.13831 0.00349 -0.00168 -0.00433 -720.14176 463.36474 414.19752 -0.00920 0.00000 0.00000 0.00000 + C 2.61179 2.34215 -0.27790 0.03848 0.03626 -0.00573 100.81717 -487.99576 -837.00276 -0.00082 0.00000 0.00000 0.00000 + C 5.46075 2.35065 -0.18011 0.03479 -0.00984 0.00843 71.64335 760.68014 237.29784 0.00500 0.00000 0.00000 0.00000 + C 3.37773 3.61370 -0.19807 -0.02729 -0.06306 0.00691 -114.97776 443.73376 -137.36008 0.01776 0.00000 0.00000 0.00000 + C 4.76387 3.54082 -0.04937 0.02755 0.05420 -0.03053 -670.15571 579.12285 -923.70095 -0.00143 0.00000 0.00000 0.00000 + C 5.89632 2.56458 10.46774 -0.02756 -0.00425 -0.00959 623.94384 -445.01326 -228.14818 0.00547 0.00000 0.00000 0.00000 + C 0.18034 2.56362 10.04025 0.03917 -0.02767 0.01504 -66.92606 524.64313 814.19554 0.00652 0.00000 0.00000 0.00000 + C 6.59670 3.78223 10.35431 0.00256 0.02246 0.01544 501.67953 -215.71986 -105.63552 -0.01321 0.00000 0.00000 0.00000 + C -0.47989 3.75919 10.17362 -0.04621 0.03472 -0.00436 151.43752 277.45449 -847.72451 0.01499 0.00000 0.00000 0.00000 +32 +time= 403.000 (fs) Energy= -186.53144 (Hartree) Temperature= 440.805 (Given Temp.= 698.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.88570 -0.09097 -0.31552 0.02263 -0.00662 -0.01791 134.08649 -59.17640 -607.62291 0.00345 0.00000 0.00000 0.00000 + C 1.21581 -0.13027 -0.44108 0.02492 0.03938 -0.01084 579.64985 -836.75655 496.59137 0.00181 0.00000 0.00000 0.00000 + C 7.59941 1.13196 -0.50837 -0.00157 0.00525 0.01991 -738.06488 654.15891 -426.60255 -0.00337 0.00000 0.00000 0.00000 + C 0.49678 1.11815 -0.57745 0.02093 0.00478 0.01585 -179.91107 -618.51695 -624.57538 -0.00969 0.00000 0.00000 0.00000 + C 1.61941 0.10387 10.18026 -0.00684 0.01622 0.00631 74.04968 -816.16279 610.87588 0.01741 0.00000 0.00000 0.00000 + C 4.44677 0.12646 10.53839 0.02783 -0.04666 0.00911 984.45827 184.38345 -881.59323 0.01511 0.00000 0.00000 0.00000 + C 2.30851 1.33301 10.26335 0.01620 0.01300 0.00031 -166.27236 -174.17175 868.71395 -0.00617 0.00000 0.00000 0.00000 + C 3.73748 1.29689 10.48336 -0.02102 0.04195 -0.00709 -764.25450 -272.74507 -925.88835 0.01818 0.00000 0.00000 0.00000 + C 6.91602 2.38427 -0.32646 -0.02908 -0.03648 -0.00972 -242.46571 -613.03478 487.67938 -0.00351 0.00000 0.00000 0.00000 + C 1.23711 2.35901 -0.51588 -0.03243 -0.00363 0.00646 -794.37560 -4.20569 -213.57712 -0.00784 0.00000 0.00000 0.00000 + C 7.60458 3.57626 -0.40385 0.00529 0.03805 -0.00104 4.78636 -623.11855 472.08641 0.00450 0.00000 0.00000 0.00000 + C 0.50732 3.61833 -0.51150 -0.00262 -0.05388 0.00629 -105.73543 -412.47396 -130.70870 0.01127 0.00000 0.00000 0.00000 + C 1.63937 2.58919 10.13021 -0.01446 -0.01150 0.01833 53.26944 -13.56660 -255.99616 -0.01979 0.00000 0.00000 0.00000 + C 4.45082 2.51782 10.52891 0.00479 0.04362 -0.00151 1472.69845 364.38346 638.72192 -0.01928 0.00000 0.00000 0.00000 + C 2.32754 3.83178 10.37463 0.00229 -0.03578 -0.02733 346.18852 -89.21806 196.97522 0.00688 0.00000 0.00000 0.00000 + C 3.74114 3.80364 10.50415 0.01291 -0.02033 0.00229 -201.45055 594.81585 113.59117 -0.01079 0.00000 0.00000 0.00000 + C 2.67034 -0.14774 -0.30295 -0.02739 0.07437 0.00156 -1040.18022 -235.69233 280.14628 -0.01329 0.00000 0.00000 0.00000 + C 5.50060 -0.09499 -0.21658 -0.04290 -0.02021 0.02638 -146.71379 704.79820 -385.56158 -0.01138 0.00000 0.00000 0.00000 + C 3.36806 1.16817 -0.20395 -0.04193 -0.06076 -0.00451 647.37441 55.77623 600.47682 0.00452 0.00000 0.00000 0.00000 + C 4.74798 1.12350 -0.12517 0.04166 0.00729 -0.01463 -785.31703 440.91372 1199.14970 0.00648 0.00000 0.00000 0.00000 + C 5.89484 0.12442 10.56534 -0.00265 -0.02492 -0.03558 21.19583 -403.63990 720.55786 -0.02193 0.00000 0.00000 0.00000 + C 0.20590 0.08833 10.07988 -0.01075 0.00907 0.01259 568.94633 382.13284 -1161.09723 -0.00888 0.00000 0.00000 0.00000 + C 6.58956 1.33811 10.34786 0.00841 -0.00899 0.01157 214.40211 -264.71163 565.76579 0.02171 0.00000 0.00000 0.00000 + C -0.52633 1.32617 10.14224 0.01551 -0.00460 -0.00586 -700.36462 452.99811 393.21195 -0.01056 0.00000 0.00000 0.00000 + C 2.61438 2.33880 -0.28645 0.03284 0.03909 -0.00364 258.56934 -334.92742 -854.36207 -0.00352 0.00000 0.00000 0.00000 + C 5.46290 2.35779 -0.17741 0.02596 -0.01286 0.00909 214.43326 714.47362 270.19663 0.00130 0.00000 0.00000 0.00000 + C 3.37546 3.61550 -0.19915 -0.03092 -0.06493 0.00501 -226.51857 180.70412 -107.93961 0.01943 0.00000 0.00000 0.00000 + C 4.75836 3.54880 -0.05979 0.03488 0.05116 -0.02797 -551.63806 798.05595 -1042.55862 -0.00017 0.00000 0.00000 0.00000 + C 5.90138 2.55999 10.46508 -0.02626 0.00075 -0.00754 505.73961 -459.15205 -265.97141 0.00821 0.00000 0.00000 0.00000 + C 0.18129 2.56769 10.04895 0.03695 -0.02965 0.01209 94.94030 406.78505 869.98777 0.00717 0.00000 0.00000 0.00000 + C 6.60179 3.78101 10.35390 -0.00072 0.02216 0.01548 508.49232 -121.54533 -41.29498 -0.01427 0.00000 0.00000 0.00000 + C -0.48029 3.76337 10.16503 -0.04253 0.03558 -0.00290 -40.01818 418.43629 -859.37822 0.01700 0.00000 0.00000 0.00000 +32 +time= 404.000 (fs) Energy= -186.53320 (Hartree) Temperature= 446.223 (Given Temp.= 698.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.88797 -0.09183 -0.32230 0.01613 -0.00603 -0.01574 226.75107 -86.15924 -678.49968 0.00116 0.00000 0.00000 0.00000 + C 1.22260 -0.13697 -0.43659 0.01165 0.04287 -0.01346 679.52098 -670.11218 449.30137 0.00241 0.00000 0.00000 0.00000 + C 7.59200 1.13868 -0.51179 0.00743 -0.00789 0.01946 -740.80365 672.53023 -342.39414 -0.00103 0.00000 0.00000 0.00000 + C 0.49586 1.11219 -0.58301 0.01829 0.00831 0.01771 -92.68975 -595.67892 -556.14601 -0.01338 0.00000 0.00000 0.00000 + C 1.61986 0.09642 10.18660 -0.00570 0.02401 0.00436 45.46748 -745.15481 633.75282 0.01800 0.00000 0.00000 0.00000 + C 4.45771 0.12637 10.53000 0.01165 -0.04193 0.01067 1094.28726 -8.98257 -839.62894 0.01713 0.00000 0.00000 0.00000 + C 2.30753 1.33181 10.27201 0.01320 0.01078 -0.00307 -98.60546 -119.65436 865.54569 -0.00463 0.00000 0.00000 0.00000 + C 3.72901 1.29591 10.47386 -0.00137 0.04527 -0.00232 -847.08268 -98.36884 -950.52385 0.01455 0.00000 0.00000 0.00000 + C 6.91241 2.37667 -0.32201 -0.02741 -0.02433 -0.01014 -361.16226 -760.36104 445.07118 0.00019 0.00000 0.00000 0.00000 + C 1.22786 2.35882 -0.51774 -0.02025 -0.01025 0.00636 -924.11776 -19.13334 -185.91788 -0.00673 0.00000 0.00000 0.00000 + C 7.60485 3.57163 -0.39919 0.00351 0.03958 -0.00299 26.59635 -463.04132 465.35679 0.00182 0.00000 0.00000 0.00000 + C 0.50616 3.61200 -0.51254 -0.00310 -0.04991 0.00732 -116.00590 -632.59680 -104.17400 0.01278 0.00000 0.00000 0.00000 + C 1.63930 2.58858 10.12842 -0.01328 -0.01233 0.02118 -6.61940 -60.91321 -179.18531 -0.02086 0.00000 0.00000 0.00000 + C 4.46567 2.52324 10.53520 -0.01382 0.03581 -0.00490 1485.01467 542.44902 629.21069 -0.02201 0.00000 0.00000 0.00000 + C 2.33108 3.82941 10.37546 -0.00066 -0.03663 -0.02742 353.91662 -236.33288 83.20401 0.00807 0.00000 0.00000 0.00000 + C 3.73967 3.80872 10.50538 0.02380 -0.02446 0.00250 -147.17066 507.99734 122.40186 -0.01023 0.00000 0.00000 0.00000 + C 2.65886 -0.14702 -0.30010 -0.01316 0.06972 0.00305 -1147.89010 72.21331 285.08637 -0.01228 0.00000 0.00000 0.00000 + C 5.49738 -0.08881 -0.21933 -0.03911 -0.02096 0.02632 -322.87132 617.89364 -274.87887 -0.01123 0.00000 0.00000 0.00000 + C 3.37277 1.16622 -0.19816 -0.05518 -0.05736 -0.00648 471.20100 -195.09015 578.76157 0.00597 0.00000 0.00000 0.00000 + C 4.74189 1.12819 -0.11384 0.05371 0.00819 -0.01677 -609.51453 468.77184 1132.70206 0.00803 0.00000 0.00000 0.00000 + C 5.89494 0.11938 10.57104 0.00338 -0.02188 -0.03779 10.15606 -504.37073 570.09824 -0.02183 0.00000 0.00000 0.00000 + C 0.21111 0.09251 10.06885 -0.01778 0.00749 0.01593 521.76002 417.62214 -1103.41134 -0.01062 0.00000 0.00000 0.00000 + C 6.59204 1.33510 10.35397 0.00488 -0.01021 0.01096 247.99752 -300.43236 610.53942 0.02287 0.00000 0.00000 0.00000 + C -0.53265 1.33048 10.14591 0.02694 -0.00702 -0.00714 -632.87088 431.75364 366.97837 -0.01113 0.00000 0.00000 0.00000 + C 2.61830 2.33708 -0.29510 0.02551 0.03915 -0.00164 392.71249 -172.01191 -865.14564 -0.00608 0.00000 0.00000 0.00000 + C 5.46610 2.36437 -0.17434 0.01612 -0.01450 0.00941 320.42569 657.82699 306.25808 -0.00197 0.00000 0.00000 0.00000 + C 3.37193 3.61462 -0.20002 -0.03318 -0.06167 0.00292 -352.88188 -87.95859 -86.81173 0.01951 0.00000 0.00000 0.00000 + C 4.75431 3.55885 -0.07132 0.03932 0.04505 -0.02500 -405.00384 1005.01107 -1152.72342 0.00084 0.00000 0.00000 0.00000 + C 5.90532 2.55545 10.46212 -0.02303 0.00578 -0.00547 394.88338 -453.70903 -295.78964 0.01021 0.00000 0.00000 0.00000 + C 0.18376 2.57051 10.05810 0.03188 -0.02832 0.00922 246.85883 282.44598 915.36608 0.00698 0.00000 0.00000 0.00000 + C 6.60682 3.78071 10.35412 -0.00445 0.02036 0.01515 502.96103 -29.51496 22.69301 -0.01447 0.00000 0.00000 0.00000 + C -0.48244 3.76900 10.15636 -0.03599 0.03320 -0.00159 -215.22038 563.06205 -867.09713 0.01798 0.00000 0.00000 0.00000 +32 +time= 405.000 (fs) Energy= -186.53495 (Hartree) Temperature= 455.995 (Given Temp.= 698.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89090 -0.09294 -0.32972 0.00844 -0.00500 -0.01312 292.75374 -110.80101 -741.77151 -0.00122 0.00000 0.00000 0.00000 + C 1.22986 -0.14188 -0.43266 -0.00397 0.04341 -0.01604 725.83362 -491.33426 392.47072 0.00295 0.00000 0.00000 0.00000 + C 7.58492 1.14506 -0.51440 0.01621 -0.02123 0.01861 -708.17745 638.19443 -261.22125 0.00134 0.00000 0.00000 0.00000 + C 0.49569 1.10660 -0.58783 0.01481 0.01166 0.01931 -16.90132 -559.76754 -481.62629 -0.01657 0.00000 0.00000 0.00000 + C 1.62008 0.08998 10.19310 -0.00399 0.02966 0.00254 21.81083 -644.03609 650.03069 0.01762 0.00000 0.00000 0.00000 + C 4.46910 0.12455 10.52206 -0.00584 -0.03452 0.01175 1139.53102 -182.07821 -793.43631 0.01817 0.00000 0.00000 0.00000 + C 2.30709 1.33106 10.28051 0.00965 0.00821 -0.00623 -43.84057 -74.81037 850.52999 -0.00259 0.00000 0.00000 0.00000 + C 3.72050 1.29679 10.46428 0.01902 0.04494 0.00262 -850.50277 88.83367 -957.68778 0.01011 0.00000 0.00000 0.00000 + C 6.90768 2.36808 -0.31799 -0.02399 -0.01002 -0.01032 -473.37834 -858.80227 401.94657 0.00387 0.00000 0.00000 0.00000 + C 1.21781 2.35820 -0.51933 -0.00691 -0.01657 0.00626 -1005.27140 -61.38121 -159.26172 -0.00487 0.00000 0.00000 0.00000 + C 7.60526 3.56865 -0.39468 0.00110 0.03809 -0.00490 41.03616 -298.38495 451.71511 -0.00105 0.00000 0.00000 0.00000 + C 0.50488 3.60363 -0.51328 -0.00285 -0.04191 0.00838 -128.49690 -836.98810 -73.75503 0.01357 0.00000 0.00000 0.00000 + C 1.63869 2.58746 10.12750 -0.01153 -0.01286 0.02363 -61.44140 -111.66388 -91.34069 -0.02067 0.00000 0.00000 0.00000 + C 4.47991 2.53013 10.54128 -0.03130 0.02741 -0.00827 1424.03713 688.88204 607.24799 -0.02338 0.00000 0.00000 0.00000 + C 2.33459 3.82555 10.37516 -0.00371 -0.03528 -0.02718 350.27993 -386.95370 -30.32898 0.00836 0.00000 0.00000 0.00000 + C 3.73919 3.81278 10.50670 0.03296 -0.02739 0.00247 -48.49504 405.68648 132.31689 -0.00888 0.00000 0.00000 0.00000 + C 2.64687 -0.14342 -0.29713 0.00298 0.06050 0.00468 -1199.19121 359.89503 296.86078 -0.01015 0.00000 0.00000 0.00000 + C 5.49254 -0.08351 -0.22099 -0.03224 -0.02034 0.02540 -483.49865 529.73435 -165.54881 -0.01033 0.00000 0.00000 0.00000 + C 3.37519 1.16190 -0.19266 -0.06411 -0.05067 -0.00827 242.12141 -431.40687 550.42088 0.00682 0.00000 0.00000 0.00000 + C 4.73803 1.13320 -0.10324 0.06093 0.00812 -0.01860 -386.12572 501.36819 1060.38054 0.00889 0.00000 0.00000 0.00000 + C 5.89518 0.11345 10.57517 0.00945 -0.01784 -0.03925 24.08367 -593.36816 412.47274 -0.02066 0.00000 0.00000 0.00000 + C 0.21558 0.09698 10.05850 -0.02373 0.00567 0.01908 446.98278 447.48121 -1034.81428 -0.01157 0.00000 0.00000 0.00000 + C 6.59472 1.33168 10.36051 0.00105 -0.01062 0.01006 267.51297 -341.79953 654.09956 0.02293 0.00000 0.00000 0.00000 + C -0.53785 1.33450 10.14928 0.03701 -0.00883 -0.00809 -519.94840 401.65218 336.44284 -0.01095 0.00000 0.00000 0.00000 + C 2.62327 2.33698 -0.30380 0.01704 0.03644 0.00039 497.00531 -9.89400 -869.71004 -0.00821 0.00000 0.00000 0.00000 + C 5.46996 2.37033 -0.17090 0.00592 -0.01483 0.00932 386.16988 596.25021 344.22747 -0.00456 0.00000 0.00000 0.00000 + C 3.36704 3.61120 -0.20076 -0.03325 -0.05384 0.00086 -488.92415 -342.34666 -74.60850 0.01804 0.00000 0.00000 0.00000 + C 4.75189 3.57073 -0.08385 0.04021 0.03614 -0.02157 -241.57192 1188.37355 -1252.98782 0.00148 0.00000 0.00000 0.00000 + C 5.90831 2.55116 10.45895 -0.01825 0.01036 -0.00334 298.74478 -428.65554 -317.66125 0.01136 0.00000 0.00000 0.00000 + C 0.18754 2.57216 10.06761 0.02438 -0.02409 0.00641 377.83853 164.79025 950.96553 0.00600 0.00000 0.00000 0.00000 + C 6.61165 3.78126 10.35498 -0.00839 0.01722 0.01441 483.26380 54.65044 85.10584 -0.01380 0.00000 0.00000 0.00000 + C -0.48607 3.77599 10.14764 -0.02705 0.02791 -0.00034 -363.24031 698.68034 -871.47388 0.01796 0.00000 0.00000 0.00000 +32 +time= 406.000 (fs) Energy= -186.53601 (Hartree) Temperature= 465.517 (Given Temp.= 697.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89417 -0.09425 -0.33768 0.00032 -0.00366 -0.01016 327.54561 -131.44118 -795.87362 -0.00353 0.00000 0.00000 0.00000 + C 1.23695 -0.14500 -0.42940 -0.02103 0.04136 -0.01848 709.19402 -311.71105 325.94682 0.00343 0.00000 0.00000 0.00000 + C 7.57851 1.15056 -0.51624 0.02421 -0.03382 0.01748 -640.94341 550.23534 -184.29249 0.00353 0.00000 0.00000 0.00000 + C 0.49613 1.10148 -0.59184 0.01078 0.01453 0.02063 44.32987 -511.36536 -401.72255 -0.01921 0.00000 0.00000 0.00000 + C 1.62014 0.08477 10.19970 -0.00183 0.03287 0.00077 5.31523 -521.21736 660.25173 0.01634 0.00000 0.00000 0.00000 + C 4.48025 0.12131 10.51462 -0.02300 -0.02549 0.01243 1115.03510 -324.70674 -744.71163 0.01829 0.00000 0.00000 0.00000 + C 2.30705 1.33065 10.28875 0.00607 0.00542 -0.00906 -3.95460 -40.83194 824.41659 -0.00024 0.00000 0.00000 0.00000 + C 3.71278 1.29954 10.45482 0.03833 0.04176 0.00744 -771.62943 274.60901 -946.66296 0.00514 0.00000 0.00000 0.00000 + C 6.90195 2.35908 -0.31440 -0.01892 0.00516 -0.01034 -572.42308 -899.95454 359.09101 0.00738 0.00000 0.00000 0.00000 + C 1.20748 2.35690 -0.52067 0.00664 -0.02225 0.00608 -1033.54458 -129.83056 -133.42783 -0.00241 0.00000 0.00000 0.00000 + C 7.60571 3.56724 -0.39036 -0.00173 0.03405 -0.00677 45.57082 -140.83823 431.23011 -0.00393 0.00000 0.00000 0.00000 + C 0.50348 3.59353 -0.51367 -0.00216 -0.03061 0.00939 -140.22525 -1009.99660 -39.16646 0.01371 0.00000 0.00000 0.00000 + C 1.63760 2.58582 10.12756 -0.00926 -0.01304 0.02563 -109.07811 -164.77257 6.26659 -0.01922 0.00000 0.00000 0.00000 + C 4.49286 2.53815 10.54700 -0.04659 0.01883 -0.01148 1294.20013 801.99224 572.77767 -0.02345 0.00000 0.00000 0.00000 + C 2.33793 3.82022 10.37373 -0.00647 -0.03163 -0.02652 334.83340 -532.65065 -142.77982 0.00770 0.00000 0.00000 0.00000 + C 3.74006 3.81570 10.50812 0.03950 -0.02915 0.00212 87.77681 292.33235 142.39406 -0.00688 0.00000 0.00000 0.00000 + C 2.63501 -0.13732 -0.29397 0.01978 0.04796 0.00627 -1186.51134 609.90129 316.03925 -0.00695 0.00000 0.00000 0.00000 + C 5.48637 -0.07906 -0.22159 -0.02284 -0.01828 0.02369 -616.63897 445.52448 -60.56524 -0.00857 0.00000 0.00000 0.00000 + C 3.37496 1.15549 -0.18750 -0.06730 -0.04119 -0.00974 -22.97383 -640.72646 515.99603 0.00677 0.00000 0.00000 0.00000 + C 4.73669 1.13855 -0.09341 0.06211 0.00719 -0.02016 -134.14194 534.80949 983.10047 0.00881 0.00000 0.00000 0.00000 + C 5.89582 0.10678 10.57767 0.01489 -0.01296 -0.03984 63.11971 -666.92572 249.99355 -0.01852 0.00000 0.00000 0.00000 + C 0.21907 0.10169 10.04894 -0.02815 0.00373 0.02192 348.73793 470.79437 -955.72804 -0.01174 0.00000 0.00000 0.00000 + C 6.59744 1.32783 10.36746 -0.00255 -0.01003 0.00879 271.78180 -385.60666 695.42151 0.02193 0.00000 0.00000 0.00000 + C -0.54152 1.33815 10.15231 0.04494 -0.01011 -0.00860 -366.81226 365.03267 302.81327 -0.01012 0.00000 0.00000 0.00000 + C 2.62895 2.33839 -0.31247 0.00782 0.03095 0.00245 567.27605 140.77481 -867.93038 -0.00969 0.00000 0.00000 0.00000 + C 5.47407 2.37568 -0.16708 -0.00409 -0.01398 0.00878 410.51868 534.78525 382.57670 -0.00632 0.00000 0.00000 0.00000 + C 3.36078 3.60555 -0.20147 -0.03041 -0.04222 -0.00107 -626.23956 -564.81883 -71.10532 0.01525 0.00000 0.00000 0.00000 + C 4.75114 3.58411 -0.09727 0.03725 0.02474 -0.01771 -75.26006 1337.42748 -1341.87322 0.00172 0.00000 0.00000 0.00000 + C 5.91054 2.54731 10.45563 -0.01257 0.01418 -0.00120 223.19592 -385.68421 -331.45164 0.01164 0.00000 0.00000 0.00000 + C 0.19232 2.57281 10.07738 0.01516 -0.01766 0.00355 478.48967 65.16269 977.11246 0.00440 0.00000 0.00000 0.00000 + C 6.61613 3.78252 10.35642 -0.01210 0.01297 0.01326 448.42820 125.82015 144.56803 -0.01231 0.00000 0.00000 0.00000 + C -0.49082 3.78413 10.13892 -0.01652 0.02034 0.00102 -474.97255 813.87704 -872.70463 0.01704 0.00000 0.00000 0.00000 +32 +time= 407.000 (fs) Energy= -186.53588 (Hartree) Temperature= 470.697 (Given Temp.= 697.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89747 -0.09572 -0.34607 -0.00753 -0.00216 -0.00692 329.47915 -146.85211 -839.55365 -0.00560 0.00000 0.00000 0.00000 + C 1.24319 -0.14641 -0.42690 -0.03797 0.03724 -0.02063 623.50682 -141.12322 250.03457 0.00377 0.00000 0.00000 0.00000 + C 7.57309 1.15468 -0.51737 0.03075 -0.04443 0.01619 -542.04152 411.36932 -112.37498 0.00528 0.00000 0.00000 0.00000 + C 0.49702 1.09696 -0.59502 0.00635 0.01662 0.02163 88.97396 -452.22818 -317.21686 -0.02111 0.00000 0.00000 0.00000 + C 1.62011 0.08091 10.20635 0.00050 0.03354 -0.00097 -2.26879 -386.20575 664.64674 0.01431 0.00000 0.00000 0.00000 + C 4.49047 0.11700 10.50767 -0.03814 -0.01581 0.01286 1021.99258 -430.84473 -694.79383 0.01751 0.00000 0.00000 0.00000 + C 2.30726 1.33047 10.29664 0.00307 0.00262 -0.01146 21.11200 -18.47767 788.47036 0.00222 0.00000 0.00000 0.00000 + C 3.70664 1.30402 10.44564 0.05482 0.03657 0.01190 -614.53499 447.97487 -917.79664 -0.00008 0.00000 0.00000 0.00000 + C 6.89544 2.35028 -0.31123 -0.01236 0.01973 -0.01030 -651.89295 -880.36832 316.92539 0.01047 0.00000 0.00000 0.00000 + C 1.19740 2.35468 -0.52175 0.01966 -0.02685 0.00587 -1008.10218 -222.17326 -108.58245 0.00041 0.00000 0.00000 0.00000 + C 7.60610 3.56724 -0.38632 -0.00475 0.02814 -0.00854 38.46309 -0.18177 403.97514 -0.00660 0.00000 0.00000 0.00000 + C 0.50198 3.58214 -0.51368 -0.00136 -0.01700 0.01030 -149.48862 -1138.66007 -0.44650 0.01331 0.00000 0.00000 0.00000 + C 1.63612 2.58363 10.12869 -0.00656 -0.01282 0.02709 -147.66254 -219.06418 112.25526 -0.01657 0.00000 0.00000 0.00000 + C 4.50389 2.54697 10.55227 -0.05867 0.01027 -0.01444 1103.89024 881.50691 526.31131 -0.02231 0.00000 0.00000 0.00000 + C 2.34102 3.81357 10.37120 -0.00852 -0.02594 -0.02543 308.69200 -664.58471 -252.87318 0.00613 0.00000 0.00000 0.00000 + C 3.74258 3.81742 10.50964 0.04268 -0.02978 0.00145 251.36819 172.29193 151.37522 -0.00439 0.00000 0.00000 0.00000 + C 2.62394 -0.12923 -0.29055 0.03544 0.03315 0.00757 -1107.01925 809.60237 342.52746 -0.00288 0.00000 0.00000 0.00000 + C 5.47925 -0.07535 -0.22122 -0.01160 -0.01476 0.02130 -712.40107 370.73003 37.29908 -0.00593 0.00000 0.00000 0.00000 + C 3.37195 1.14737 -0.18273 -0.06413 -0.02933 -0.01078 -301.57420 -812.43454 476.63446 0.00576 0.00000 0.00000 0.00000 + C 4.73791 1.14421 -0.08439 0.05692 0.00537 -0.02152 122.60279 565.63045 901.48941 0.00762 0.00000 0.00000 0.00000 + C 5.89706 0.09956 10.57852 0.01898 -0.00733 -0.03966 124.84744 -721.85868 85.52192 -0.01554 0.00000 0.00000 0.00000 + C 0.22140 0.10656 10.04027 -0.03071 0.00175 0.02446 232.86594 487.16257 -866.93976 -0.01117 0.00000 0.00000 0.00000 + C 6.60005 1.32355 10.37479 -0.00534 -0.00834 0.00703 261.74167 -427.85949 733.07854 0.01996 0.00000 0.00000 0.00000 + C -0.54334 1.34139 10.15498 0.05008 -0.01086 -0.00862 -181.57814 323.90288 267.73202 -0.00879 0.00000 0.00000 0.00000 + C 2.63495 2.34108 -0.32107 -0.00191 0.02280 0.00451 600.71826 269.13817 -859.57930 -0.01043 0.00000 0.00000 0.00000 + C 5.47801 2.38046 -0.16288 -0.01330 -0.01220 0.00773 394.37716 477.97773 419.58011 -0.00718 0.00000 0.00000 0.00000 + C 3.35325 3.59815 -0.20223 -0.02434 -0.02758 -0.00270 -753.36198 -740.63676 -75.75639 0.01156 0.00000 0.00000 0.00000 + C 4.75193 3.59853 -0.11145 0.03051 0.01115 -0.01345 78.70989 1442.42265 -1417.84726 0.00154 0.00000 0.00000 0.00000 + C 5.91226 2.54403 10.45226 -0.00675 0.01692 0.00103 171.57376 -327.75257 -337.13406 0.01104 0.00000 0.00000 0.00000 + C 0.19774 2.57273 10.08732 0.00504 -0.01003 0.00064 542.12148 -7.80283 993.62362 0.00238 0.00000 0.00000 0.00000 + C 6.62013 3.78432 10.35842 -0.01532 0.00786 0.01169 399.21019 179.76556 199.67116 -0.01006 0.00000 0.00000 0.00000 + C -0.49626 3.79312 10.13021 -0.00533 0.01133 0.00254 -544.32038 899.63340 -870.25691 0.01537 0.00000 0.00000 0.00000 +32 +time= 408.000 (fs) Energy= -186.53430 (Hartree) Temperature= 469.038 (Given Temp.= 697.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90046 -0.09728 -0.35479 -0.01447 -0.00061 -0.00349 299.62270 -156.39307 -871.75882 -0.00727 0.00000 0.00000 0.00000 + C 1.24788 -0.14628 -0.42525 -0.05303 0.03166 -0.02240 468.75821 12.61716 165.55363 0.00379 0.00000 0.00000 0.00000 + C 7.56892 1.15697 -0.51783 0.03529 -0.05203 0.01489 -416.93765 229.02933 -45.79997 0.00638 0.00000 0.00000 0.00000 + C 0.49818 1.09311 -0.59731 0.00172 0.01768 0.02228 115.64029 -385.23973 -228.96844 -0.02204 0.00000 0.00000 0.00000 + C 1.62011 0.07842 10.21298 0.00277 0.03193 -0.00277 -0.24656 -248.84994 663.32460 0.01172 0.00000 0.00000 0.00000 + C 4.49916 0.11202 10.50122 -0.04980 -0.00608 0.01310 868.18312 -498.13973 -644.47459 0.01587 0.00000 0.00000 0.00000 + C 2.30760 1.33039 10.30408 0.00123 -0.00004 -0.01328 33.87346 -7.66923 744.22930 0.00455 0.00000 0.00000 0.00000 + C 3.70274 1.31003 10.43691 0.06715 0.03015 0.01584 -389.97902 601.36735 -872.37252 -0.00531 0.00000 0.00000 0.00000 + C 6.88838 2.34225 -0.30847 -0.00453 0.03224 -0.01029 -705.83275 -802.25436 275.50916 0.01287 0.00000 0.00000 0.00000 + C 1.18809 2.35134 -0.52260 0.03159 -0.02987 0.00555 -930.85141 -334.34215 -84.76193 0.00330 0.00000 0.00000 0.00000 + C 7.60629 3.56840 -0.38262 -0.00762 0.02091 -0.01024 18.91603 116.41963 370.23954 -0.00883 0.00000 0.00000 0.00000 + C 0.50042 3.57001 -0.51326 -0.00073 -0.00228 0.01099 -155.75578 -1213.79846 42.16796 0.01247 0.00000 0.00000 0.00000 + C 1.63437 2.58090 10.13094 -0.00356 -0.01225 0.02801 -175.48440 -273.08321 224.92783 -0.01287 0.00000 0.00000 0.00000 + C 4.51255 2.55624 10.55695 -0.06659 0.00173 -0.01706 865.38505 927.72324 468.61967 -0.02009 0.00000 0.00000 0.00000 + C 2.34377 3.80583 10.36761 -0.00961 -0.01844 -0.02386 274.63545 -774.78919 -359.33465 0.00373 0.00000 0.00000 0.00000 + C 3.74687 3.81792 10.51122 0.04202 -0.02928 0.00037 429.21811 49.65948 157.95698 -0.00152 0.00000 0.00000 0.00000 + C 2.61429 -0.11972 -0.28679 0.04801 0.01705 0.00836 -964.81322 950.34918 375.26257 0.00170 0.00000 0.00000 0.00000 + C 5.47162 -0.07224 -0.21996 0.00073 -0.00981 0.01831 -763.47251 311.12436 125.64086 -0.00250 0.00000 0.00000 0.00000 + C 3.36626 1.13800 -0.17840 -0.05485 -0.01542 -0.01134 -568.57012 -937.31058 433.89220 0.00395 0.00000 0.00000 0.00000 + C 4.74150 1.15011 -0.07623 0.04605 0.00273 -0.02266 358.92431 590.26136 816.03964 0.00532 0.00000 0.00000 0.00000 + C 5.89910 0.09201 10.57774 0.02097 -0.00106 -0.03868 203.97555 -755.21895 -78.47761 -0.01190 0.00000 0.00000 0.00000 + C 0.22247 0.11152 10.03258 -0.03113 -0.00021 0.02662 106.57780 496.44755 -769.26012 -0.00995 0.00000 0.00000 0.00000 + C 6.60246 1.31891 10.38244 -0.00697 -0.00559 0.00477 240.66401 -464.15706 765.21735 0.01717 0.00000 0.00000 0.00000 + C -0.54309 1.34419 10.15731 0.05195 -0.01110 -0.00805 25.12106 280.27177 233.09342 -0.00711 0.00000 0.00000 0.00000 + C 2.64091 2.34473 -0.32952 -0.01195 0.01223 0.00643 595.25941 364.74601 -844.50886 -0.01044 0.00000 0.00000 0.00000 + C 5.48142 2.38476 -0.15835 -0.02127 -0.00964 0.00622 340.88881 429.44554 453.32150 -0.00717 0.00000 0.00000 0.00000 + C 3.34467 3.58957 -0.20310 -0.01517 -0.01079 -0.00397 -857.36406 -857.97655 -87.29088 0.00744 0.00000 0.00000 0.00000 + C 4.75398 3.61348 -0.12624 0.02059 -0.00412 -0.00873 205.40314 1494.65251 -1479.50989 0.00101 0.00000 0.00000 0.00000 + C 5.91370 2.54144 10.44892 -0.00154 0.01844 0.00337 144.29955 -258.98512 -334.31619 0.00962 0.00000 0.00000 0.00000 + C 0.20339 2.57224 10.09732 -0.00512 -0.00205 -0.00231 565.25035 -49.36229 1000.36030 0.00015 0.00000 0.00000 0.00000 + C 6.62350 3.78645 10.36091 -0.01757 0.00213 0.00965 337.38865 213.11633 248.88522 -0.00718 0.00000 0.00000 0.00000 + C -0.50195 3.80263 10.12158 0.00564 0.00172 0.00430 -568.67759 950.33878 -863.40726 0.01311 0.00000 0.00000 0.00000 +32 +time= 409.000 (fs) Energy= -186.53136 (Hartree) Temperature= 459.960 (Given Temp.= 696.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90288 -0.09888 -0.36371 -0.02013 0.00084 0.00007 241.49500 -159.92311 -891.77649 -0.00838 0.00000 0.00000 0.00000 + C 1.25039 -0.14484 -0.42451 -0.06419 0.02511 -0.02349 251.77533 144.03073 73.70491 0.00329 0.00000 0.00000 0.00000 + C 7.56618 1.15712 -0.51767 0.03736 -0.05567 0.01377 -273.25233 14.67648 15.66270 0.00670 0.00000 0.00000 0.00000 + C 0.49941 1.08996 -0.59869 -0.00292 0.01753 0.02259 123.48696 -314.34830 -138.02952 -0.02177 0.00000 0.00000 0.00000 + C 1.62022 0.07724 10.21954 0.00485 0.02834 -0.00468 11.21030 -117.99036 656.06751 0.00873 0.00000 0.00000 0.00000 + C 4.50583 0.10675 10.49528 -0.05698 0.00328 0.01326 667.12955 -526.53513 -594.25018 0.01343 0.00000 0.00000 0.00000 + C 2.30799 1.33031 10.31102 0.00103 -0.00242 -0.01455 39.18098 -7.87303 693.91266 0.00658 0.00000 0.00000 0.00000 + C 3.70160 1.31734 10.42879 0.07440 0.02299 0.01917 -113.98864 730.25330 -812.22886 -0.01041 0.00000 0.00000 0.00000 + C 6.88109 2.33552 -0.30613 0.00429 0.04158 -0.01041 -729.16490 -673.65641 234.61341 0.01437 0.00000 0.00000 0.00000 + C 1.18003 2.34673 -0.52322 0.04184 -0.03074 0.00523 -805.79161 -460.36740 -62.27744 0.00593 0.00000 0.00000 0.00000 + C 7.60616 3.57044 -0.37932 -0.01009 0.01300 -0.01180 -12.59717 203.91066 330.15512 -0.01042 0.00000 0.00000 0.00000 + C 0.49883 3.55770 -0.51238 -0.00040 0.01234 0.01144 -159.81114 -1230.98937 88.02433 0.01128 0.00000 0.00000 0.00000 + C 1.63245 2.57764 10.13436 -0.00043 -0.01125 0.02835 -191.37790 -325.61348 342.53725 -0.00828 0.00000 0.00000 0.00000 + C 4.51849 2.56565 10.56096 -0.06979 -0.00688 -0.01933 594.68763 940.84919 400.84712 -0.01697 0.00000 0.00000 0.00000 + C 2.34613 3.79726 10.36300 -0.00959 -0.00965 -0.02172 236.48563 -856.21836 -460.58944 0.00068 0.00000 0.00000 0.00000 + C 3.75293 3.81721 10.51282 0.03732 -0.02759 -0.00110 606.21736 -71.47134 160.51764 0.00162 0.00000 0.00000 0.00000 + C 2.60657 -0.10945 -0.28267 0.05557 0.00020 0.00844 -771.86064 1027.15023 412.33877 0.00634 0.00000 0.00000 0.00000 + C 5.46396 -0.06951 -0.21794 0.01333 -0.00370 0.01493 -765.36107 272.41426 202.40969 0.00147 0.00000 0.00000 0.00000 + C 3.35826 1.12792 -0.17450 -0.04054 0.00005 -0.01139 -799.73808 -1007.25761 389.65441 0.00171 0.00000 0.00000 0.00000 + C 4.74702 1.15616 -0.06896 0.03101 -0.00068 -0.02348 552.21417 605.36334 727.26303 0.00215 0.00000 0.00000 0.00000 + C 5.90203 0.08436 10.57534 0.02035 0.00566 -0.03698 292.23961 -764.44196 -239.40414 -0.00784 0.00000 0.00000 0.00000 + C 0.22225 0.11651 10.02594 -0.02932 -0.00221 0.02841 -21.89612 498.75391 -663.75138 -0.00814 0.00000 0.00000 0.00000 + C 6.60459 1.31400 10.39034 -0.00710 -0.00191 0.00198 213.28574 -490.29755 789.88087 0.01377 0.00000 0.00000 0.00000 + C -0.54068 1.34655 10.15933 0.05035 -0.01077 -0.00693 240.71772 236.02545 201.22064 -0.00523 0.00000 0.00000 0.00000 + C 2.64640 2.34891 -0.33775 -0.02210 -0.00023 0.00814 549.47036 417.81499 -823.22042 -0.00983 0.00000 0.00000 0.00000 + C 5.48397 2.38868 -0.15353 -0.02754 -0.00659 0.00421 254.83825 392.22614 482.02642 -0.00639 0.00000 0.00000 0.00000 + C 3.33542 3.58048 -0.20415 -0.00364 0.00728 -0.00486 -925.77065 -908.18998 -104.31511 0.00337 0.00000 0.00000 0.00000 + C 4.75690 3.62835 -0.14149 0.00851 -0.02040 -0.00364 292.07832 1487.12910 -1525.17343 0.00019 0.00000 0.00000 0.00000 + C 5.91509 2.53960 10.44569 0.00244 0.01872 0.00580 138.82375 -184.13199 -322.45825 0.00747 0.00000 0.00000 0.00000 + C 0.20887 2.57166 10.10729 -0.01460 0.00551 -0.00520 547.60392 -58.15219 997.18932 -0.00207 0.00000 0.00000 0.00000 + C 6.62617 3.78868 10.36381 -0.01859 -0.00403 0.00717 266.62471 223.31062 290.51392 -0.00378 0.00000 0.00000 0.00000 + C -0.50744 3.81226 10.11307 0.01549 -0.00780 0.00637 -548.95503 963.54916 -851.06507 0.01043 0.00000 0.00000 0.00000 +32 +time= 410.000 (fs) Energy= -186.52730 (Hartree) Temperature= 444.481 (Given Temp.= 696.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90448 -0.10046 -0.37270 -0.02432 0.00210 0.00370 159.98353 -157.81722 -899.23089 -0.00884 0.00000 0.00000 0.00000 + C 1.25027 -0.14235 -0.42474 -0.06995 0.01799 -0.02375 -12.60841 249.58123 -23.16190 0.00210 0.00000 0.00000 0.00000 + C 7.56498 1.15495 -0.51694 0.03679 -0.05485 0.01291 -120.49809 -216.34086 73.01597 0.00623 0.00000 0.00000 0.00000 + C 0.50054 1.08752 -0.59914 -0.00751 0.01612 0.02252 112.41034 -244.28549 -45.39814 -0.02008 0.00000 0.00000 0.00000 + C 1.62054 0.07723 10.22597 0.00652 0.02323 -0.00674 31.43005 -1.32958 642.38326 0.00553 0.00000 0.00000 0.00000 + C 4.51019 0.10158 10.48984 -0.05919 0.01204 0.01339 436.28757 -517.48817 -544.30693 0.01026 0.00000 0.00000 0.00000 + C 2.30843 1.33013 10.31742 0.00272 -0.00435 -0.01528 43.77357 -17.99538 639.56125 0.00814 0.00000 0.00000 0.00000 + C 3.70354 1.32566 10.42139 0.07619 0.01533 0.02182 193.93952 832.08199 -739.65861 -0.01523 0.00000 0.00000 0.00000 + C 6.87391 2.33045 -0.30419 0.01359 0.04701 -0.01070 -717.73685 -506.85288 193.44437 0.01480 0.00000 0.00000 0.00000 + C 1.17364 2.34081 -0.52363 0.04992 -0.02895 0.00493 -639.10554 -591.99955 -41.08958 0.00805 0.00000 0.00000 0.00000 + C 7.60561 3.57304 -0.37648 -0.01197 0.00484 -0.01327 -54.64030 259.68333 284.05650 -0.01121 0.00000 0.00000 0.00000 + C 0.49720 3.54579 -0.51101 -0.00036 0.02572 0.01156 -162.89856 -1190.45215 136.31794 0.00972 0.00000 0.00000 0.00000 + C 1.63050 2.57389 10.13899 0.00266 -0.00984 0.02807 -194.83479 -375.16036 463.26554 -0.00304 0.00000 0.00000 0.00000 + C 4.52160 2.57486 10.56420 -0.06787 -0.01565 -0.02122 310.03664 920.47210 324.09553 -0.01305 0.00000 0.00000 0.00000 + C 2.34812 3.78823 10.35745 -0.00846 -0.00016 -0.01903 198.69964 -903.74426 -554.77498 -0.00282 0.00000 0.00000 0.00000 + C 3.76060 3.81534 10.51440 0.02874 -0.02460 -0.00292 766.45147 -186.65264 157.36157 0.00494 0.00000 0.00000 0.00000 + C 2.60109 -0.09908 -0.27816 0.05677 -0.01687 0.00764 -547.84257 1036.94029 451.01756 0.01063 0.00000 0.00000 0.00000 + C 5.45680 -0.06692 -0.21528 0.02540 0.00300 0.01135 -716.69138 259.42698 266.21546 0.00560 0.00000 0.00000 0.00000 + C 3.34851 1.11777 -0.17104 -0.02282 0.01664 -0.01106 -975.05469 -1015.78586 345.76457 -0.00051 0.00000 0.00000 0.00000 + C 4.75388 1.16224 -0.06260 0.01380 -0.00466 -0.02394 685.76361 607.80264 636.11482 -0.00151 0.00000 0.00000 0.00000 + C 5.90582 0.07689 10.57139 0.01688 0.01270 -0.03465 379.26622 -747.57244 -395.03304 -0.00359 0.00000 0.00000 0.00000 + C 0.22081 0.12145 10.02043 -0.02534 -0.00422 0.02982 -143.88298 493.92797 -551.53528 -0.00588 0.00000 0.00000 0.00000 + C 6.60645 1.30898 10.39839 -0.00582 0.00257 -0.00133 185.62047 -502.46552 804.99851 0.00998 0.00000 0.00000 0.00000 + C -0.53616 1.34849 10.16107 0.04537 -0.00992 -0.00524 451.87893 193.36398 174.23087 -0.00322 0.00000 0.00000 0.00000 + C 2.65103 2.35311 -0.34571 -0.03187 -0.01366 0.00960 462.46310 420.52566 -796.54522 -0.00881 0.00000 0.00000 0.00000 + C 5.48539 2.39236 -0.14849 -0.03174 -0.00328 0.00174 142.68518 368.29384 503.75432 -0.00497 0.00000 0.00000 0.00000 + C 3.32593 3.57163 -0.20540 0.00907 0.02548 -0.00543 -948.97415 -885.83519 -125.36320 -0.00034 0.00000 0.00000 0.00000 + C 4.76020 3.64250 -0.15703 -0.00449 -0.03663 0.00170 329.91978 1415.36284 -1553.52836 -0.00088 0.00000 0.00000 0.00000 + C 5.91659 2.53852 10.44268 0.00473 0.01787 0.00832 150.12851 -107.97574 -301.16475 0.00470 0.00000 0.00000 0.00000 + C 0.21379 2.57130 10.11714 -0.02268 0.01209 -0.00801 491.72749 -35.76593 984.31856 -0.00416 0.00000 0.00000 0.00000 + C 6.62808 3.79077 10.36704 -0.01807 -0.01029 0.00428 191.74112 208.51579 322.85405 -0.00002 0.00000 0.00000 0.00000 + C -0.51234 3.82166 10.10475 0.02353 -0.01677 0.00878 -489.43844 939.54059 -831.97975 0.00748 0.00000 0.00000 0.00000 +32 +time= 411.000 (fs) Energy= -186.52253 (Hartree) Temperature= 424.726 (Given Temp.= 696.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90508 -0.10197 -0.38164 -0.02693 0.00306 0.00729 60.63625 -150.85225 -893.83046 -0.00862 0.00000 0.00000 0.00000 + C 1.24723 -0.13907 -0.42596 -0.06950 0.01044 -0.02301 -303.58935 327.14465 -122.11570 0.00023 0.00000 0.00000 0.00000 + C 7.56529 1.15048 -0.51566 0.03360 -0.04958 0.01236 31.08014 -446.79182 127.55437 0.00508 0.00000 0.00000 0.00000 + C 0.50136 1.08572 -0.59866 -0.01184 0.01358 0.02209 82.40059 -179.98520 47.77768 -0.01689 0.00000 0.00000 0.00000 + C 1.62113 0.07818 10.23218 0.00765 0.01709 -0.00896 58.85654 95.24931 621.60022 0.00224 0.00000 0.00000 0.00000 + C 4.51214 0.09684 10.48489 -0.05647 0.01999 0.01349 195.03616 -473.22041 -494.64921 0.00650 0.00000 0.00000 0.00000 + C 2.30898 1.32977 10.32325 0.00616 -0.00580 -0.01557 55.55848 -36.29061 583.22275 0.00915 0.00000 0.00000 0.00000 + C 3.70867 1.33471 10.41482 0.07262 0.00722 0.02381 512.84912 905.09345 -657.13101 -0.01962 0.00000 0.00000 0.00000 + C 6.86722 2.32728 -0.30268 0.02272 0.04846 -0.01108 -669.28769 -317.07615 151.18570 0.01411 0.00000 0.00000 0.00000 + C 1.16925 2.33362 -0.52384 0.05547 -0.02426 0.00471 -438.72183 -718.98580 -20.97610 0.00947 0.00000 0.00000 0.00000 + C 7.60456 3.57587 -0.37416 -0.01312 -0.00316 -0.01458 -105.04602 282.68897 232.11861 -0.01110 0.00000 0.00000 0.00000 + C 0.49553 3.53482 -0.50915 -0.00041 0.03689 0.01135 -166.23483 -1096.82057 185.97153 0.00775 0.00000 0.00000 0.00000 + C 1.62864 2.56968 10.14485 0.00545 -0.00803 0.02719 -185.99401 -420.26578 585.18738 0.00254 0.00000 0.00000 0.00000 + C 4.52191 2.58351 10.56660 -0.06087 -0.02458 -0.02272 31.31051 865.67697 239.55821 -0.00847 0.00000 0.00000 0.00000 + C 2.34978 3.77908 10.35105 -0.00648 0.00949 -0.01581 165.71714 -914.50078 -640.03559 -0.00656 0.00000 0.00000 0.00000 + C 3.76954 3.81243 10.51587 0.01674 -0.02013 -0.00505 894.47377 -291.02566 147.02128 0.00833 0.00000 0.00000 0.00000 + C 2.59791 -0.08930 -0.27328 0.05127 -0.03364 0.00593 -317.96570 978.39333 487.88032 0.01429 0.00000 0.00000 0.00000 + C 5.45060 -0.06417 -0.21211 0.03598 0.00947 0.00771 -619.12788 274.79856 316.44746 0.00952 0.00000 0.00000 0.00000 + C 3.33770 1.10819 -0.16800 -0.00349 0.03344 -0.01038 -1080.83723 -957.94592 303.68362 -0.00225 0.00000 0.00000 0.00000 + C 4.76139 1.16819 -0.05716 -0.00365 -0.00887 -0.02397 750.75536 595.22166 543.73912 -0.00524 0.00000 0.00000 0.00000 + C 5.91035 0.06985 10.56596 0.01068 0.01972 -0.03179 453.64244 -703.13302 -543.46774 0.00062 0.00000 0.00000 0.00000 + C 0.21830 0.12627 10.01609 -0.01932 -0.00631 0.03086 -250.88017 481.89754 -433.63773 -0.00329 0.00000 0.00000 0.00000 + C 6.60808 1.30401 10.40648 -0.00325 0.00757 -0.00504 163.47586 -497.40947 808.51602 0.00599 0.00000 0.00000 0.00000 + C -0.52970 1.35003 10.16261 0.03734 -0.00849 -0.00308 645.54253 154.27025 154.43751 -0.00114 0.00000 0.00000 0.00000 + C 2.65438 2.35680 -0.35337 -0.04066 -0.02678 0.01080 335.08092 368.41089 -765.45883 -0.00758 0.00000 0.00000 0.00000 + C 5.48552 2.39595 -0.14332 -0.03361 -0.00002 -0.00110 12.29303 358.74836 516.67156 -0.00307 0.00000 0.00000 0.00000 + C 3.31671 3.56373 -0.20689 0.02167 0.04238 -0.00577 -921.87763 -789.79693 -149.29652 -0.00354 0.00000 0.00000 0.00000 + C 4.76335 3.65529 -0.17266 -0.01717 -0.05145 0.00716 314.89349 1278.88585 -1563.73168 -0.00216 0.00000 0.00000 0.00000 + C 5.91831 2.53817 10.43998 0.00523 0.01600 0.01087 171.42789 -34.87945 -269.89081 0.00143 0.00000 0.00000 0.00000 + C 0.21782 2.57144 10.12676 -0.02885 0.01737 -0.01068 402.90575 14.10161 962.04136 -0.00603 0.00000 0.00000 0.00000 + C 6.62927 3.79245 10.37048 -0.01598 -0.01627 0.00098 118.72748 168.07659 344.32137 0.00392 0.00000 0.00000 0.00000 + C -0.51631 3.83046 10.09670 0.02926 -0.02487 0.01156 -397.10109 880.32179 -804.71468 0.00439 0.00000 0.00000 0.00000 +32 +time= 412.000 (fs) Energy= -186.51755 (Hartree) Temperature= 403.561 (Given Temp.= 695.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90458 -0.10337 -0.39040 -0.02807 0.00371 0.01084 -50.65802 -140.20214 -875.77288 -0.00773 0.00000 0.00000 0.00000 + C 1.24126 -0.13532 -0.42816 -0.06306 0.00268 -0.02127 -597.16447 375.12218 -219.55352 -0.00211 0.00000 0.00000 0.00000 + C 7.56700 1.14389 -0.51386 0.02809 -0.04039 0.01207 171.35698 -659.37549 180.83990 0.00347 0.00000 0.00000 0.00000 + C 0.50170 1.08446 -0.59726 -0.01573 0.01019 0.02131 34.21355 -125.92561 140.45653 -0.01231 0.00000 0.00000 0.00000 + C 1.62204 0.07986 10.23811 0.00829 0.01044 -0.01131 91.47179 167.70211 592.92311 -0.00100 0.00000 0.00000 0.00000 + C 4.51177 0.09288 10.48044 -0.04944 0.02693 0.01355 -37.37793 -396.51750 -445.24941 0.00240 0.00000 0.00000 0.00000 + C 2.30980 1.32916 10.32851 0.01096 -0.00663 -0.01546 81.93400 -60.93529 526.51813 0.00958 0.00000 0.00000 0.00000 + C 3.71689 1.34418 10.40915 0.06414 -0.00127 0.02516 822.24386 947.64867 -567.04748 -0.02339 0.00000 0.00000 0.00000 + C 6.86138 2.32608 -0.30161 0.03083 0.04634 -0.01145 -583.96445 -119.68502 107.21912 0.01234 0.00000 0.00000 0.00000 + C 1.16711 2.32533 -0.52386 0.05816 -0.01664 0.00459 -213.86897 -829.89174 -1.61105 0.01013 0.00000 0.00000 0.00000 + C 7.60295 3.57860 -0.37241 -0.01349 -0.01065 -0.01575 -161.15803 273.44924 174.68626 -0.01011 0.00000 0.00000 0.00000 + C 0.49383 3.52524 -0.50679 -0.00038 0.04524 0.01075 -170.28009 -958.39149 235.83349 0.00532 0.00000 0.00000 0.00000 + C 1.62699 2.56509 10.15191 0.00777 -0.00571 0.02575 -165.88102 -459.48450 706.50577 0.00812 0.00000 0.00000 0.00000 + C 4.51969 2.59127 10.56808 -0.04931 -0.03347 -0.02378 -221.70713 775.32174 148.34546 -0.00335 0.00000 0.00000 0.00000 + C 2.35119 3.77020 10.34391 -0.00393 0.01867 -0.01216 141.00865 -887.62292 -714.62428 -0.01030 0.00000 0.00000 0.00000 + C 3.77930 3.80864 10.51715 0.00212 -0.01410 -0.00746 976.48228 -378.84728 128.09409 0.01163 0.00000 0.00000 0.00000 + C 2.59682 -0.08078 -0.26809 0.03998 -0.04933 0.00337 -108.95882 851.86843 519.36805 0.01705 0.00000 0.00000 0.00000 + C 5.44583 -0.06099 -0.20858 0.04411 0.01458 0.00419 -477.93541 318.03870 352.97455 0.01283 0.00000 0.00000 0.00000 + C 3.32660 1.09987 -0.16536 0.01566 0.04932 -0.00954 -1110.33240 -831.94289 264.71947 -0.00321 0.00000 0.00000 0.00000 + C 4.76885 1.17386 -0.05265 -0.01977 -0.01296 -0.02364 745.88469 566.50466 451.51125 -0.00859 0.00000 0.00000 0.00000 + C 5.91540 0.06355 10.55913 0.00237 0.02637 -0.02848 504.33263 -630.72399 -683.25362 0.00455 0.00000 0.00000 0.00000 + C 0.21495 0.13089 10.01298 -0.01155 -0.00854 0.03153 -334.81912 462.27730 -311.10748 -0.00053 0.00000 0.00000 0.00000 + C 6.60961 1.29928 10.41447 0.00019 0.01280 -0.00902 152.17369 -472.76197 798.77455 0.00198 0.00000 0.00000 0.00000 + C -0.52161 1.35124 10.16405 0.02684 -0.00650 -0.00056 809.86779 121.07715 143.79888 0.00100 0.00000 0.00000 0.00000 + C 2.65608 2.35942 -0.36068 -0.04757 -0.03800 0.01190 170.42670 262.03740 -731.02464 -0.00640 0.00000 0.00000 0.00000 + C 5.48424 2.39958 -0.13813 -0.03304 0.00289 -0.00431 -127.50456 363.62777 519.26987 -0.00088 0.00000 0.00000 0.00000 + C 3.30826 3.55749 -0.20865 0.03279 0.05640 -0.00606 -844.43799 -624.27119 -175.31628 -0.00623 0.00000 0.00000 0.00000 + C 4.76583 3.66612 -0.18822 -0.02821 -0.06345 0.01251 247.75478 1082.38739 -1555.46441 -0.00358 0.00000 0.00000 0.00000 + C 5.92026 2.53848 10.43770 0.00407 0.01323 0.01342 195.54736 31.26268 -228.30005 -0.00216 0.00000 0.00000 0.00000 + C 0.22070 2.57231 10.13606 -0.03261 0.02119 -0.01314 288.34858 86.62834 930.92722 -0.00764 0.00000 0.00000 0.00000 + C 6.62981 3.79347 10.37402 -0.01248 -0.02153 -0.00267 53.80656 102.65995 353.20122 0.00783 0.00000 0.00000 0.00000 + C -0.51911 3.83835 10.08903 0.03245 -0.03189 0.01463 -280.80548 788.96529 -767.64181 0.00130 0.00000 0.00000 0.00000 +32 +time= 413.000 (fs) Energy= -186.51294 (Hartree) Temperature= 384.502 (Given Temp.= 695.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90289 -0.10464 -0.39885 -0.02781 0.00406 0.01426 -168.55138 -127.04215 -845.11792 -0.00626 0.00000 0.00000 0.00000 + C 1.23256 -0.13140 -0.43128 -0.05162 -0.00528 -0.01855 -870.04806 392.54993 -311.82869 -0.00452 0.00000 0.00000 0.00000 + C 7.56992 1.13550 -0.51151 0.02084 -0.02818 0.01194 291.29299 -838.74636 234.24007 0.00164 0.00000 0.00000 0.00000 + C 0.50139 1.08361 -0.59494 -0.01894 0.00642 0.02018 -30.80898 -85.52269 231.70233 -0.00659 0.00000 0.00000 0.00000 + C 1.62332 0.08200 10.24367 0.00848 0.00375 -0.01371 127.55411 214.03838 555.71923 -0.00410 0.00000 0.00000 0.00000 + C 4.50933 0.08997 10.47648 -0.03903 0.03257 0.01350 -244.14354 -290.85837 -396.10873 -0.00178 0.00000 0.00000 0.00000 + C 2.31109 1.32827 10.33322 0.01648 -0.00678 -0.01505 128.96478 -89.58324 470.92087 0.00945 0.00000 0.00000 0.00000 + C 3.72792 1.35377 10.40444 0.05157 -0.01018 0.02590 1103.33659 958.15649 -471.52960 -0.02632 0.00000 0.00000 0.00000 + C 6.85672 2.32680 -0.30099 0.03700 0.04131 -0.01163 -465.18615 71.50867 61.33874 0.00965 0.00000 0.00000 0.00000 + C 1.16736 2.31620 -0.52368 0.05770 -0.00649 0.00456 25.00105 -913.07994 17.54637 0.01007 0.00000 0.00000 0.00000 + C 7.60075 3.58094 -0.37129 -0.01308 -0.01722 -0.01676 -220.10546 233.63606 112.01100 -0.00831 0.00000 0.00000 0.00000 + C 0.49208 3.51738 -0.50395 -0.00012 0.05041 0.00983 -174.71333 -785.73848 284.63733 0.00240 0.00000 0.00000 0.00000 + C 1.62562 2.56018 10.16017 0.00943 -0.00297 0.02377 -136.28498 -490.92505 825.69912 0.01332 0.00000 0.00000 0.00000 + C 4.51538 2.59775 10.56860 -0.03395 -0.04183 -0.02435 -431.00646 648.71152 51.71908 0.00212 0.00000 0.00000 0.00000 + C 2.35246 3.76196 10.33614 -0.00119 0.02679 -0.00818 126.96380 -824.58829 -777.17815 -0.01382 0.00000 0.00000 0.00000 + C 3.78932 3.80420 10.51814 -0.01407 -0.00651 -0.00999 1001.56357 -443.92241 99.20084 0.01462 0.00000 0.00000 0.00000 + C 2.59738 -0.07417 -0.26267 0.02484 -0.06271 0.00016 55.87807 660.40552 542.14471 0.01875 0.00000 0.00000 0.00000 + C 5.44281 -0.05715 -0.20482 0.04902 0.01722 0.00083 -302.03131 384.15016 376.39907 0.01518 0.00000 0.00000 0.00000 + C 3.31596 1.09347 -0.16306 0.03302 0.06277 -0.00872 -1063.55958 -640.20310 229.43758 -0.00330 0.00000 0.00000 0.00000 + C 4.77561 1.17908 -0.04904 -0.03349 -0.01647 -0.02295 675.86323 521.91212 360.54331 -0.01119 0.00000 0.00000 0.00000 + C 5.92062 0.05823 10.55099 -0.00712 0.03224 -0.02481 522.58113 -531.29128 -813.30071 0.00799 0.00000 0.00000 0.00000 + C 0.21107 0.13524 10.01113 -0.00248 -0.01093 0.03183 -388.58551 434.38908 -184.79055 0.00222 0.00000 0.00000 0.00000 + C 6.61116 1.29501 10.42221 0.00400 0.01795 -0.01308 155.46343 -427.26456 774.56129 -0.00187 0.00000 0.00000 0.00000 + C -0.51225 1.35220 10.16549 0.01457 -0.00401 0.00221 935.23001 96.01479 143.93262 0.00315 0.00000 0.00000 0.00000 + C 2.65583 2.36050 -0.36761 -0.05170 -0.04566 0.01310 -25.06132 107.99753 -693.54485 -0.00539 0.00000 0.00000 0.00000 + C 5.48157 2.40340 -0.13303 -0.03006 0.00510 -0.00776 -267.39040 381.74197 510.01736 0.00142 0.00000 0.00000 0.00000 + C 3.30105 3.55349 -0.21068 0.04124 0.06595 -0.00651 -721.82461 -399.52009 -203.43597 -0.00844 0.00000 0.00000 0.00000 + C 4.76717 3.67447 -0.20351 -0.03664 -0.07121 0.01757 134.25111 835.89403 -1529.18125 -0.00509 0.00000 0.00000 0.00000 + C 5.92242 2.53935 10.43594 0.00168 0.00977 0.01580 215.73868 86.95595 -176.10578 -0.00584 0.00000 0.00000 0.00000 + C 0.22227 2.57407 10.14498 -0.03375 0.02338 -0.01532 157.19293 176.41487 891.71888 -0.00891 0.00000 0.00000 0.00000 + C 6.62984 3.79362 10.37750 -0.00789 -0.02551 -0.00647 2.64455 14.62833 348.02951 0.01145 0.00000 0.00000 0.00000 + C -0.52062 3.84504 10.08183 0.03316 -0.03769 0.01800 -150.21897 669.18062 -719.39711 -0.00166 0.00000 0.00000 0.00000 +32 +time= 414.000 (fs) Energy= -186.50930 (Hartree) Temperature= 371.617 (Given Temp.= 695.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.90001 -0.10577 -0.40687 -0.02625 0.00403 0.01750 -287.99834 -112.61925 -802.16856 -0.00432 0.00000 0.00000 0.00000 + C 1.22153 -0.12761 -0.43523 -0.03665 -0.01337 -0.01499 -1102.74262 378.24610 -395.36984 -0.00654 0.00000 0.00000 0.00000 + C 7.57376 1.12577 -0.50863 0.01242 -0.01404 0.01185 384.02732 -972.95693 288.75652 -0.00023 0.00000 0.00000 0.00000 + C 0.50029 1.08300 -0.59174 -0.02126 0.00282 0.01876 -110.52480 -60.39560 320.57162 -0.00016 0.00000 0.00000 0.00000 + C 1.62497 0.08434 10.24876 0.00829 -0.00255 -0.01607 165.46619 233.88695 509.47413 -0.00696 0.00000 0.00000 0.00000 + C 4.50521 0.08836 10.47300 -0.02638 0.03655 0.01329 -411.91111 -160.61032 -347.50861 -0.00573 0.00000 0.00000 0.00000 + C 2.31310 1.32707 10.33740 0.02196 -0.00631 -0.01444 200.31445 -119.65027 417.39924 0.00880 0.00000 0.00000 0.00000 + C 3.74133 1.36311 10.40071 0.03588 -0.01953 0.02604 1340.39234 934.53647 -372.63310 -0.02815 0.00000 0.00000 0.00000 + C 6.85353 2.32925 -0.30085 0.04054 0.03417 -0.01144 -319.86785 245.38693 14.03346 0.00628 0.00000 0.00000 0.00000 + C 1.17003 2.30661 -0.52331 0.05401 0.00526 0.00464 266.39414 -958.16136 37.00265 0.00944 0.00000 0.00000 0.00000 + C 7.59796 3.58260 -0.37085 -0.01189 -0.02254 -0.01762 -279.06754 166.33071 44.27937 -0.00586 0.00000 0.00000 0.00000 + C 0.49030 3.51147 -0.50063 0.00040 0.05242 0.00853 -178.67183 -590.73834 331.35077 -0.00097 0.00000 0.00000 0.00000 + C 1.62463 2.55505 10.16958 0.01039 0.00028 0.02130 -99.60593 -512.98740 941.26879 0.01779 0.00000 0.00000 0.00000 + C 4.50957 2.60262 10.56811 -0.01605 -0.04890 -0.02435 -581.24923 486.83909 -48.87764 0.00764 0.00000 0.00000 0.00000 + C 2.35370 3.75467 10.32787 0.00138 0.03342 -0.00396 124.47310 -728.97741 -826.60425 -0.01691 0.00000 0.00000 0.00000 + C 3.79895 3.79940 10.51873 -0.03054 0.00233 -0.01255 962.54434 -479.86706 59.48312 0.01702 0.00000 0.00000 0.00000 + C 2.59899 -0.07006 -0.25713 0.00853 -0.07213 -0.00340 160.67223 411.57508 553.54450 0.01930 0.00000 0.00000 0.00000 + C 5.44177 -0.05251 -0.20095 0.05004 0.01655 -0.00235 -103.32112 463.60716 387.34827 0.01630 0.00000 0.00000 0.00000 + C 3.30650 1.08956 -0.16109 0.04710 0.07206 -0.00807 -946.64945 -390.72664 197.58321 -0.00267 0.00000 0.00000 0.00000 + C 4.78110 1.18371 -0.04632 -0.04416 -0.01913 -0.02200 549.32306 463.41537 271.88935 -0.01276 0.00000 0.00000 0.00000 + C 5.92566 0.05416 10.54167 -0.01667 0.03672 -0.02097 503.14083 -407.17131 -932.86130 0.01076 0.00000 0.00000 0.00000 + C 0.20700 0.13921 10.01058 0.00731 -0.01347 0.03176 -406.63064 397.28291 -55.48771 0.00477 0.00000 0.00000 0.00000 + C 6.61291 1.29140 10.42956 0.00772 0.02265 -0.01709 175.21310 -360.75649 735.27143 -0.00543 0.00000 0.00000 0.00000 + C -0.50211 1.35301 10.16705 0.00138 -0.00112 0.00507 1014.47254 81.14178 156.04920 0.00527 0.00000 0.00000 0.00000 + C 2.65342 2.35969 -0.37414 -0.05220 -0.04850 0.01455 -241.41604 -80.54246 -652.44364 -0.00459 0.00000 0.00000 0.00000 + C 5.47759 2.40751 -0.12815 -0.02493 0.00630 -0.01136 -398.18364 410.53124 487.71252 0.00364 0.00000 0.00000 0.00000 + C 3.29541 3.55217 -0.21303 0.04621 0.06981 -0.00725 -563.87127 -132.02156 -234.56596 -0.01024 0.00000 0.00000 0.00000 + C 4.76701 3.68003 -0.21837 -0.04175 -0.07367 0.02226 -16.09127 555.05158 -1485.90592 -0.00663 0.00000 0.00000 0.00000 + C 5.92469 2.54064 10.43480 -0.00140 0.00576 0.01790 226.99761 129.47329 -113.54871 -0.00932 0.00000 0.00000 0.00000 + C 0.22247 2.57685 10.15344 -0.03214 0.02389 -0.01717 19.36439 277.48466 845.38348 -0.00977 0.00000 0.00000 0.00000 + C 6.62953 3.79270 10.38077 -0.00282 -0.02765 -0.01027 -30.24796 -91.60530 327.91854 0.01454 0.00000 0.00000 0.00000 + C -0.52076 3.85029 10.07525 0.03158 -0.04208 0.02152 -14.74498 524.99838 -658.34492 -0.00432 0.00000 0.00000 0.00000 +32 +time= 415.000 (fs) Energy= -186.50712 (Hartree) Temperature= 368.903 (Given Temp.= 694.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89597 -0.10675 -0.41434 -0.02342 0.00371 0.02042 -404.34104 -98.32830 -747.27735 -0.00203 0.00000 0.00000 0.00000 + C 1.20872 -0.12431 -0.43990 -0.01980 -0.02135 -0.01079 -1281.20493 330.99352 -467.05300 -0.00777 0.00000 0.00000 0.00000 + C 7.57820 1.11523 -0.50518 0.00343 0.00092 0.01175 444.73028 -1053.92369 344.95375 -0.00199 0.00000 0.00000 0.00000 + C 0.49827 1.08250 -0.58767 -0.02228 -0.00008 0.01713 -201.95490 -49.99716 406.40293 0.00649 0.00000 0.00000 0.00000 + C 1.62701 0.08662 10.25330 0.00789 -0.00806 -0.01828 203.90148 228.57373 453.98764 -0.00949 0.00000 0.00000 0.00000 + C 4.49989 0.08825 10.47000 -0.01262 0.03845 0.01287 -531.64688 -11.44421 -299.83208 -0.00916 0.00000 0.00000 0.00000 + C 2.31606 1.32558 10.34106 0.02661 -0.00527 -0.01367 296.70326 -148.78876 366.59799 0.00765 0.00000 0.00000 0.00000 + C 3.75654 1.37185 10.39799 0.01807 -0.02915 0.02559 1521.07516 874.22731 -272.22124 -0.02862 0.00000 0.00000 0.00000 + C 6.85195 2.33319 -0.30119 0.04094 0.02559 -0.01082 -157.64022 393.89149 -33.45202 0.00251 0.00000 0.00000 0.00000 + C 1.17501 2.29703 -0.52274 0.04688 0.01751 0.00473 498.34103 -958.08455 57.30956 0.00841 0.00000 0.00000 0.00000 + C 7.59461 3.58336 -0.37113 -0.00994 -0.02623 -0.01829 -335.17008 75.86277 -28.34336 -0.00294 0.00000 0.00000 0.00000 + C 0.48849 3.50762 -0.49689 0.00111 0.05153 0.00688 -181.09485 -385.02150 374.63281 -0.00465 0.00000 0.00000 0.00000 + C 1.62404 2.54982 10.18010 0.01071 0.00399 0.01843 -58.43830 -523.53874 1051.91721 0.02120 0.00000 0.00000 0.00000 + C 4.50295 2.60556 10.56659 0.00299 -0.05357 -0.02374 -661.67483 293.49417 -151.75219 0.01294 0.00000 0.00000 0.00000 + C 2.35503 3.74861 10.31925 0.00351 0.03818 0.00036 133.09628 -605.90706 -861.99560 -0.01935 0.00000 0.00000 0.00000 + C 3.80751 3.79459 10.51882 -0.04590 0.01178 -0.01502 856.84286 -481.10452 8.41893 0.01853 0.00000 0.00000 0.00000 + C 2.60099 -0.06887 -0.25161 -0.00645 -0.07592 -0.00696 199.99585 119.34200 552.03354 0.01867 0.00000 0.00000 0.00000 + C 5.44281 -0.04708 -0.19708 0.04695 0.01235 -0.00543 103.57651 543.41220 386.41271 0.01608 0.00000 0.00000 0.00000 + C 3.29878 1.08858 -0.15940 0.05672 0.07546 -0.00769 -771.33194 -98.33914 168.40637 -0.00167 0.00000 0.00000 0.00000 + C 4.78487 1.18765 -0.04446 -0.05150 -0.02055 -0.02088 377.20983 393.99218 186.17859 -0.01318 0.00000 0.00000 0.00000 + C 5.93010 0.05153 10.53125 -0.02519 0.03941 -0.01705 444.93453 -262.93755 -1041.81343 0.01268 0.00000 0.00000 0.00000 + C 0.20315 0.14271 10.01134 0.01719 -0.01604 0.03138 -385.37399 350.05221 76.12329 0.00694 0.00000 0.00000 0.00000 + C 6.61503 1.28866 10.43637 0.01090 0.02656 -0.02087 211.48849 -274.28678 680.65537 -0.00855 0.00000 0.00000 0.00000 + C -0.49168 1.35380 10.16886 -0.01184 0.00195 0.00786 1043.42698 78.29261 180.88856 0.00728 0.00000 0.00000 0.00000 + C 2.64876 2.35684 -0.38020 -0.04854 -0.04595 0.01637 -465.23795 -285.20081 -606.47953 -0.00385 0.00000 0.00000 0.00000 + C 5.47247 2.41197 -0.12364 -0.01809 0.00620 -0.01500 -511.54923 446.23842 451.39842 0.00560 0.00000 0.00000 0.00000 + C 3.29157 3.55374 -0.21573 0.04730 0.06740 -0.00839 -383.53328 156.90508 -270.20448 -0.01160 0.00000 0.00000 0.00000 + C 4.76510 3.68262 -0.23264 -0.04315 -0.07054 0.02660 -191.06512 259.68080 -1426.71872 -0.00809 0.00000 0.00000 0.00000 + C 5.92695 2.54221 10.43439 -0.00469 0.00143 0.01959 226.31159 156.53390 -41.25901 -0.01230 0.00000 0.00000 0.00000 + C 0.22132 2.58068 10.16137 -0.02787 0.02260 -0.01860 -114.60215 383.70715 792.94814 -0.01011 0.00000 0.00000 0.00000 + C 6.62911 3.79061 10.38370 0.00205 -0.02744 -0.01385 -42.74414 -209.32744 292.50318 0.01689 0.00000 0.00000 0.00000 + C -0.51959 3.85390 10.06942 0.02809 -0.04485 0.02503 116.96969 361.03066 -583.36697 -0.00654 0.00000 0.00000 0.00000 +32 +time= 416.000 (fs) Energy= -186.50651 (Hartree) Temperature= 379.016 (Given Temp.= 694.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.89084 -0.10760 -0.42115 -0.01932 0.00314 0.02298 -512.98876 -85.35690 -681.17410 0.00039 0.00000 0.00000 0.00000 + C 1.19475 -0.12180 -0.44514 -0.00249 -0.02882 -0.00622 -1397.53134 250.21324 -524.38084 -0.00799 0.00000 0.00000 0.00000 + C 7.58291 1.10446 -0.50114 -0.00562 0.01567 0.01153 470.65998 -1077.51633 403.19665 -0.00354 0.00000 0.00000 0.00000 + C 0.49526 1.08199 -0.58278 -0.02173 -0.00191 0.01530 -300.54971 -51.65037 488.76607 0.01282 0.00000 0.00000 0.00000 + C 1.62943 0.08863 10.25720 0.00740 -0.01246 -0.02023 242.24575 200.78239 389.28489 -0.01153 0.00000 0.00000 0.00000 + C 4.49391 0.08974 10.46747 0.00109 0.03790 0.01220 -598.37788 149.30139 -253.70636 -0.01181 0.00000 0.00000 0.00000 + C 2.32022 1.32383 10.34425 0.02981 -0.00373 -0.01276 415.88919 -174.72060 318.93712 0.00601 0.00000 0.00000 0.00000 + C 3.77290 1.37960 10.39627 -0.00085 -0.03882 0.02457 1636.39938 774.91400 -172.06798 -0.02749 0.00000 0.00000 0.00000 + C 6.85205 2.33830 -0.30198 0.03810 0.01611 -0.00966 9.72714 511.33889 -79.58838 -0.00136 0.00000 0.00000 0.00000 + C 1.18209 2.28794 -0.52195 0.03627 0.02895 0.00483 707.68067 -909.70790 78.65381 0.00718 0.00000 0.00000 0.00000 + C 7.59075 3.58304 -0.37219 -0.00731 -0.02792 -0.01878 -385.55787 -32.03790 -105.63123 0.00025 0.00000 0.00000 0.00000 + C 0.48668 3.50583 -0.49276 0.00191 0.04813 0.00491 -181.14759 -179.21745 413.25957 -0.00845 0.00000 0.00000 0.00000 + C 1.62389 2.54461 10.19167 0.01053 0.00803 0.01516 -15.12590 -520.47866 1156.55854 0.02330 0.00000 0.00000 0.00000 + C 4.49629 2.60632 10.56404 0.02151 -0.05459 -0.02246 -666.40667 76.76118 -255.08973 0.01774 0.00000 0.00000 0.00000 + C 2.35654 3.74399 10.31042 0.00498 0.04088 0.00468 151.25918 -461.78394 -882.91684 -0.02092 0.00000 0.00000 0.00000 + C 3.81438 3.79015 10.51828 -0.05871 0.02086 -0.01728 686.91650 -444.31970 -54.21723 0.01881 0.00000 0.00000 0.00000 + C 2.60277 -0.07082 -0.24624 -0.01818 -0.07276 -0.01028 178.20615 -195.54370 537.32057 0.01687 0.00000 0.00000 0.00000 + C 5.44584 -0.04099 -0.19334 0.03986 0.00509 -0.00838 302.91963 609.27412 373.77502 0.01461 0.00000 0.00000 0.00000 + C 3.29325 1.09073 -0.15800 0.06123 0.07182 -0.00765 -553.86922 215.15745 140.60977 -0.00070 0.00000 0.00000 0.00000 + C 4.78658 1.19083 -0.04343 -0.05543 -0.02062 -0.01973 171.32302 318.17549 103.61575 -0.01253 0.00000 0.00000 0.00000 + C 5.93361 0.05049 10.51984 -0.03166 0.03988 -0.01317 351.01301 -104.73033 -1140.32298 0.01362 0.00000 0.00000 0.00000 + C 0.19991 0.14563 10.01343 0.02644 -0.01846 0.03071 -323.41431 291.97324 209.59694 0.00849 0.00000 0.00000 0.00000 + C 6.61765 1.28695 10.44248 0.01321 0.02934 -0.02426 262.65726 -170.20183 611.03706 -0.01111 0.00000 0.00000 0.00000 + C -0.48147 1.35468 10.17105 -0.02423 0.00494 0.01039 1021.00934 88.49880 218.56595 0.00905 0.00000 0.00000 0.00000 + C 2.64196 2.35199 -0.38574 -0.04055 -0.03825 0.01850 -680.68578 -485.08214 -553.67943 -0.00294 0.00000 0.00000 0.00000 + C 5.46646 2.41681 -0.11964 -0.01019 0.00456 -0.01850 -600.66422 483.83756 400.39403 0.00711 0.00000 0.00000 0.00000 + C 3.28962 3.55817 -0.21885 0.04459 0.05903 -0.00985 -195.42629 443.30685 -312.34776 -0.01240 0.00000 0.00000 0.00000 + C 4.76133 3.68233 -0.24616 -0.04088 -0.06223 0.03060 -376.77201 -29.01058 -1352.41025 -0.00932 0.00000 0.00000 0.00000 + C 5.92908 2.54388 10.43479 -0.00769 -0.00300 0.02078 212.57005 166.59836 39.76123 -0.01451 0.00000 0.00000 0.00000 + C 0.21898 2.58557 10.16872 -0.02119 0.01943 -0.01956 -234.31474 488.35061 735.73687 -0.00979 0.00000 0.00000 0.00000 + C 6.62875 3.78731 10.38612 0.00613 -0.02448 -0.01709 -35.28806 -329.71676 242.15988 0.01831 0.00000 0.00000 0.00000 + C -0.51722 3.85573 10.06448 0.02313 -0.04573 0.02837 237.64408 182.59149 -493.69663 -0.00816 0.00000 0.00000 0.00000 +32 +time= 417.000 (fs) Energy= -186.50707 (Hartree) Temperature= 401.815 (Given Temp.= 694.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.88475 -0.10835 -0.42720 -0.01395 0.00233 0.02504 -608.99077 -74.68036 -604.58103 0.00277 0.00000 0.00000 0.00000 + C 1.18026 -0.12044 -0.45080 0.01408 -0.03517 -0.00142 -1448.74509 136.60014 -565.69795 -0.00721 0.00000 0.00000 0.00000 + C 7.58752 1.09403 -0.49651 -0.01436 0.02935 0.01121 460.76708 -1043.17919 463.37766 -0.00479 0.00000 0.00000 0.00000 + C 0.49126 1.08138 -0.57711 -0.01932 -0.00242 0.01342 -400.48185 -61.14952 567.25219 0.01829 0.00000 0.00000 0.00000 + C 1.63224 0.09017 10.26035 0.00694 -0.01552 -0.02185 280.34525 154.37883 315.80371 -0.01294 0.00000 0.00000 0.00000 + C 4.48779 0.09287 10.46537 0.01403 0.03463 0.01129 -611.25912 312.65033 -209.89572 -0.01346 0.00000 0.00000 0.00000 + C 2.32575 1.32188 10.34700 0.03106 -0.00182 -0.01177 553.03014 -195.44631 274.74439 0.00382 0.00000 0.00000 0.00000 + C 3.78971 1.38595 10.39553 -0.01992 -0.04811 0.02303 1680.49053 634.64726 -73.95438 -0.02459 0.00000 0.00000 0.00000 + C 6.85374 2.34424 -0.30321 0.03223 0.00610 -0.00804 169.82836 593.82561 -122.38487 -0.00506 0.00000 0.00000 0.00000 + C 1.19089 2.27979 -0.52094 0.02205 0.03855 0.00485 880.41515 -814.77374 101.24920 0.00590 0.00000 0.00000 0.00000 + C 7.58648 3.58154 -0.37406 -0.00406 -0.02726 -0.01902 -427.46327 -150.08532 -187.45097 0.00354 0.00000 0.00000 0.00000 + C 0.48489 3.50601 -0.48830 0.00258 0.04266 0.00264 -178.43452 17.45098 445.96436 -0.01212 0.00000 0.00000 0.00000 + C 1.62418 2.53959 10.20420 0.01008 0.01227 0.01163 28.58961 -501.96986 1253.92157 0.02394 0.00000 0.00000 0.00000 + C 4.49033 2.60482 10.56047 0.03800 -0.05087 -0.02068 -595.63996 -149.98873 -356.70986 0.02179 0.00000 0.00000 0.00000 + C 2.35831 3.74095 10.30153 0.00571 0.04143 0.00890 176.55039 -303.75671 -888.95426 -0.02139 0.00000 0.00000 0.00000 + C 3.81899 3.78645 10.51699 -0.06772 0.02832 -0.01920 460.62923 -369.77125 -128.22593 0.01757 0.00000 0.00000 0.00000 + C 2.60384 -0.07589 -0.24114 -0.02591 -0.06236 -0.01322 107.10688 -506.44206 509.90087 0.01398 0.00000 0.00000 0.00000 + C 5.45063 -0.03450 -0.18985 0.02918 -0.00424 -0.01116 478.95176 648.36845 349.56954 0.01210 0.00000 0.00000 0.00000 + C 3.29011 1.09595 -0.15687 0.06067 0.06099 -0.00790 -313.20478 522.71329 112.64935 -0.00012 0.00000 0.00000 0.00000 + C 4.78602 1.19324 -0.04319 -0.05597 -0.01927 -0.01860 -56.22059 240.93569 23.90474 -0.01105 0.00000 0.00000 0.00000 + C 5.93590 0.05108 10.50756 -0.03546 0.03806 -0.00940 228.42691 59.52322 -1228.74835 0.01344 0.00000 0.00000 0.00000 + C 0.19769 0.14786 10.01688 0.03437 -0.02041 0.02983 -221.95941 223.06590 344.57723 0.00924 0.00000 0.00000 0.00000 + C 6.62091 1.28643 10.44775 0.01437 0.03070 -0.02715 325.72456 -52.08976 527.12001 -0.01299 0.00000 0.00000 0.00000 + C -0.47197 1.35580 10.17373 -0.03505 0.00740 0.01253 949.11007 111.79829 268.55748 0.01043 0.00000 0.00000 0.00000 + C 2.63325 2.34539 -0.39066 -0.02851 -0.02643 0.02082 -870.65477 -659.66144 -492.18875 -0.00160 0.00000 0.00000 0.00000 + C 5.45986 2.42198 -0.11629 -0.00190 0.00136 -0.02176 -660.92874 517.07472 334.49497 0.00802 0.00000 0.00000 0.00000 + C 3.28948 3.56521 -0.22248 0.03861 0.04565 -0.01144 -14.07949 703.84211 -362.71095 -0.01245 0.00000 0.00000 0.00000 + C 4.75574 3.67942 -0.25879 -0.03525 -0.04979 0.03428 -559.24179 -290.89434 -1263.43355 -0.01019 0.00000 0.00000 0.00000 + C 5.93094 2.54546 10.43607 -0.01006 -0.00724 0.02134 186.46552 158.87910 128.14651 -0.01573 0.00000 0.00000 0.00000 + C 0.21568 2.59141 10.17547 -0.01253 0.01427 -0.01997 -330.05818 584.10151 675.16434 -0.00872 0.00000 0.00000 0.00000 + C 6.62865 3.78289 10.38790 0.00886 -0.01870 -0.01982 -10.63810 -442.03178 177.58666 0.01865 0.00000 0.00000 0.00000 + C -0.51380 3.85569 10.06059 0.01721 -0.04438 0.03138 341.56899 -3.93505 -389.04821 -0.00906 0.00000 0.00000 0.00000 +32 +time= 418.000 (fs) Energy= -186.50792 (Hartree) Temperature= 433.676 (Given Temp.= 693.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.87788 -0.10902 -0.43239 -0.00730 0.00139 0.02658 -687.11439 -67.29802 -518.73747 0.00492 0.00000 0.00000 0.00000 + C 1.16590 -0.12050 -0.45670 0.02908 -0.03965 0.00333 -1436.01741 -6.76974 -589.77349 -0.00563 0.00000 0.00000 0.00000 + C 7.59167 1.08449 -0.49126 -0.02242 0.04126 0.01077 415.22070 -953.31690 525.35983 -0.00570 0.00000 0.00000 0.00000 + C 0.48631 1.08064 -0.57069 -0.01498 -0.00179 0.01157 -494.49359 -73.27302 641.83610 0.02242 0.00000 0.00000 0.00000 + C 1.63542 0.09111 10.26270 0.00661 -0.01703 -0.02304 318.48917 94.10373 234.16404 -0.01360 0.00000 0.00000 0.00000 + C 4.48207 0.09755 10.46368 0.02540 0.02855 0.01013 -571.91832 468.13732 -169.17550 -0.01399 0.00000 0.00000 0.00000 + C 2.33276 1.31979 10.34934 0.03011 0.00027 -0.01068 701.22621 -209.38168 234.14393 0.00107 0.00000 0.00000 0.00000 + C 3.80621 1.39048 10.39573 -0.03825 -0.05623 0.02102 1650.63577 452.88369 20.43257 -0.01990 0.00000 0.00000 0.00000 + C 6.85685 2.35063 -0.30481 0.02381 -0.00425 -0.00610 310.64184 638.47665 -160.03737 -0.00832 0.00000 0.00000 0.00000 + C 1.20090 2.27300 -0.51969 0.00433 0.04545 0.00476 1001.22903 -678.95529 124.89754 0.00470 0.00000 0.00000 0.00000 + C 7.58190 3.57884 -0.37680 -0.00027 -0.02409 -0.01904 -458.23631 -269.42204 -273.33028 0.00675 0.00000 0.00000 0.00000 + C 0.48316 3.50798 -0.48358 0.00295 0.03544 0.00016 -173.30432 197.20524 471.38810 -0.01539 0.00000 0.00000 0.00000 + C 1.62490 2.53493 10.21763 0.00970 0.01648 0.00788 71.85819 -466.49878 1342.97191 0.02308 0.00000 0.00000 0.00000 + C 4.48578 2.60114 10.55592 0.05108 -0.04188 -0.01842 -455.09579 -368.48492 -454.99756 0.02468 0.00000 0.00000 0.00000 + C 2.36037 3.73956 10.29273 0.00559 0.03990 0.01290 206.17930 -139.44530 -880.00542 -0.02060 0.00000 0.00000 0.00000 + C 3.82090 3.78383 10.51486 -0.07186 0.03309 -0.02071 190.91957 -262.65299 -212.97525 0.01475 0.00000 0.00000 0.00000 + C 2.60386 -0.08373 -0.23643 -0.02978 -0.04556 -0.01574 1.70484 -784.62145 470.72755 0.01016 0.00000 0.00000 0.00000 + C 5.45679 -0.02799 -0.18671 0.01556 -0.01423 -0.01368 616.85216 651.30047 313.91536 0.00890 0.00000 0.00000 0.00000 + C 3.28943 1.10391 -0.15604 0.05566 0.04404 -0.00833 -68.38076 795.63526 83.09042 -0.00013 0.00000 0.00000 0.00000 + C 4.78309 1.19492 -0.04372 -0.05316 -0.01667 -0.01752 -293.16009 167.71197 -53.45125 -0.00909 0.00000 0.00000 0.00000 + C 5.93677 0.05329 10.49448 -0.03624 0.03406 -0.00580 86.79110 221.28982 -1307.58109 0.01213 0.00000 0.00000 0.00000 + C 0.19685 0.14930 10.02169 0.04033 -0.02167 0.02876 -84.69955 144.46079 480.97234 0.00901 0.00000 0.00000 0.00000 + C 6.62488 1.28718 10.45205 0.01419 0.03046 -0.02949 396.53720 75.19728 429.99404 -0.01406 0.00000 0.00000 0.00000 + C -0.46365 1.35726 10.17703 -0.04353 0.00893 0.01418 832.26419 146.44199 329.83863 0.01129 0.00000 0.00000 0.00000 + C 2.62307 2.33747 -0.39487 -0.01289 -0.01182 0.02308 -1018.31779 -791.83156 -420.47423 0.00037 0.00000 0.00000 0.00000 + C 5.45295 2.42737 -0.11375 0.00606 -0.00338 -0.02463 -690.07197 539.35917 253.81813 0.00821 0.00000 0.00000 0.00000 + C 3.29095 3.57439 -0.22670 0.03009 0.02864 -0.01299 147.64945 918.13624 -422.37367 -0.01155 0.00000 0.00000 0.00000 + C 4.74849 3.67433 -0.27039 -0.02664 -0.03473 0.03750 -725.26043 -509.39620 -1159.89300 -0.01060 0.00000 0.00000 0.00000 + C 5.93244 2.54680 10.43829 -0.01157 -0.01105 0.02124 150.15580 133.52992 221.94371 -0.01577 0.00000 0.00000 0.00000 + C 0.21174 2.59804 10.18160 -0.00241 0.00710 -0.01975 -393.28905 662.75462 612.94314 -0.00682 0.00000 0.00000 0.00000 + C 6.62891 3.77755 10.38890 0.01003 -0.01041 -0.02198 26.22087 -534.75782 100.04575 0.01788 0.00000 0.00000 0.00000 + C -0.50955 3.85378 10.05789 0.01069 -0.04059 0.03388 424.78440 -190.51845 -269.67751 -0.00916 0.00000 0.00000 0.00000 +32 +time= 419.000 (fs) Energy= -186.50797 (Hartree) Temperature= 468.234 (Given Temp.= 693.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.87046 -0.10966 -0.43664 0.00047 0.00041 0.02751 -741.61963 -63.77503 -424.89437 0.00669 0.00000 0.00000 0.00000 + C 1.15226 -0.12224 -0.46266 0.04195 -0.04144 0.00787 -1363.41853 -173.76277 -596.17259 -0.00352 0.00000 0.00000 0.00000 + C 7.59502 1.07637 -0.48537 -0.02955 0.05089 0.01025 335.28534 -812.79834 588.88283 -0.00622 0.00000 0.00000 0.00000 + C 0.48057 1.07981 -0.56357 -0.00882 -0.00037 0.00973 -574.63614 -83.35496 712.73119 0.02487 0.00000 0.00000 0.00000 + C 1.63899 0.09137 10.26415 0.00640 -0.01688 -0.02373 357.31072 25.73238 145.38755 -0.01341 0.00000 0.00000 0.00000 + C 4.47723 0.10359 10.46235 0.03478 0.01974 0.00875 -484.86887 604.41509 -132.39132 -0.01334 0.00000 0.00000 0.00000 + C 2.34129 1.31763 10.35131 0.02688 0.00250 -0.00957 852.16364 -215.49126 197.33254 -0.00215 0.00000 0.00000 0.00000 + C 3.82168 1.39280 10.39683 -0.05489 -0.06219 0.01871 1546.91070 232.05050 109.58169 -0.01362 0.00000 0.00000 0.00000 + C 6.86107 2.35705 -0.30672 0.01350 -0.01466 -0.00389 421.55265 642.71867 -191.21835 -0.01094 0.00000 0.00000 0.00000 + C 1.21144 2.26789 -0.51820 -0.01637 0.04931 0.00459 1054.10475 -511.31234 149.25427 0.00359 0.00000 0.00000 0.00000 + C 7.57714 3.57504 -0.38043 0.00395 -0.01844 -0.01882 -475.24011 -380.06369 -362.86188 0.00971 0.00000 0.00000 0.00000 + C 0.48149 3.51151 -0.47870 0.00292 0.02679 -0.00251 -166.88937 353.09358 488.39810 -0.01801 0.00000 0.00000 0.00000 + C 1.62605 2.53079 10.23186 0.00960 0.02032 0.00392 115.15973 -413.33904 1422.64900 0.02074 0.00000 0.00000 0.00000 + C 4.48322 2.59557 10.55044 0.05965 -0.02807 -0.01588 -256.00923 -557.38844 -548.19164 0.02599 0.00000 0.00000 0.00000 + C 2.36274 3.73980 10.28417 0.00460 0.03647 0.01665 236.82020 23.54662 -856.21321 -0.01843 0.00000 0.00000 0.00000 + C 3.81985 3.78250 10.51179 -0.07058 0.03447 -0.02176 -104.70559 -132.59274 -307.43057 0.01048 0.00000 0.00000 0.00000 + C 2.60262 -0.09377 -0.23222 -0.03067 -0.02430 -0.01788 -123.48635 -1003.41265 420.83452 0.00561 0.00000 0.00000 0.00000 + C 5.46383 -0.02185 -0.18404 -0.00013 -0.02368 -0.01576 703.68589 613.98286 267.27323 0.00531 0.00000 0.00000 0.00000 + C 3.29106 1.11399 -0.15553 0.04714 0.02306 -0.00881 163.37744 1008.43200 50.96610 -0.00073 0.00000 0.00000 0.00000 + C 4.77782 1.19595 -0.04501 -0.04708 -0.01320 -0.01647 -526.90199 103.38035 -128.96814 -0.00698 0.00000 0.00000 0.00000 + C 5.93614 0.05702 10.48071 -0.03398 0.02830 -0.00233 -62.61589 372.22549 -1377.23033 0.00973 0.00000 0.00000 0.00000 + C 0.19767 0.14989 10.02787 0.04381 -0.02189 0.02757 82.00721 58.31111 618.60918 0.00769 0.00000 0.00000 0.00000 + C 6.62958 1.28924 10.45526 0.01258 0.02856 -0.03119 469.94531 205.92872 320.85343 -0.01423 0.00000 0.00000 0.00000 + C -0.45687 1.35915 10.18104 -0.04911 0.00912 0.01518 677.97640 189.05373 400.93119 0.01152 0.00000 0.00000 0.00000 + C 2.61199 2.32878 -0.39824 0.00547 0.00400 0.02505 -1107.78102 -868.98676 -337.94057 0.00303 0.00000 0.00000 0.00000 + C 5.44607 2.43281 -0.11216 0.01308 -0.00935 -0.02698 -688.46892 543.81649 159.04943 0.00764 0.00000 0.00000 0.00000 + C 3.29375 3.58510 -0.23162 0.01978 0.00954 -0.01419 279.33289 1070.40661 -491.60026 -0.00956 0.00000 0.00000 0.00000 + C 4.73986 3.66760 -0.28082 -0.01555 -0.01852 0.04013 -862.42302 -673.10327 -1042.32335 -0.01050 0.00000 0.00000 0.00000 + C 5.93351 2.54772 10.44148 -0.01201 -0.01397 0.02045 106.70174 91.66158 318.98667 -0.01449 0.00000 0.00000 0.00000 + C 0.20757 2.60519 10.18711 0.00856 -0.00202 -0.01885 -417.05374 715.54434 551.13682 -0.00409 0.00000 0.00000 0.00000 + C 6.62960 3.77157 10.38901 0.00956 -0.00029 -0.02359 69.30395 -597.07155 11.07565 0.01602 0.00000 0.00000 0.00000 + C -0.50471 3.85011 10.05653 0.00403 -0.03421 0.03573 484.47983 -367.84728 -136.49684 -0.00842 0.00000 0.00000 0.00000 +32 +time= 420.000 (fs) Energy= -186.50629 (Hartree) Temperature= 498.489 (Given Temp.= 693.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.86279 -0.11031 -0.43988 0.00906 -0.00052 0.02786 -767.01740 -64.40723 -324.69985 0.00800 0.00000 0.00000 0.00000 + C 1.13989 -0.12579 -0.46851 0.05233 -0.03983 0.01211 -1237.07616 -354.67225 -585.02008 -0.00116 0.00000 0.00000 0.00000 + C 7.59725 1.07008 -0.47883 -0.03538 0.05787 0.00956 223.21209 -628.51496 653.77157 -0.00638 0.00000 0.00000 0.00000 + C 0.47424 1.07893 -0.55577 -0.00132 0.00130 0.00800 -632.96622 -88.00893 780.03372 0.02553 0.00000 0.00000 0.00000 + C 1.64297 0.09093 10.26466 0.00638 -0.01507 -0.02389 397.45172 -44.39940 50.82628 -0.01235 0.00000 0.00000 0.00000 + C 4.47366 0.11069 10.46135 0.04180 0.00840 0.00718 -356.29559 709.83569 -100.42264 -0.01156 0.00000 0.00000 0.00000 + C 2.35125 1.31550 10.35296 0.02144 0.00470 -0.00838 996.81260 -212.91138 164.34261 -0.00570 0.00000 0.00000 0.00000 + C 3.83541 1.39258 10.39875 -0.06892 -0.06466 0.01633 1372.88094 -21.24785 192.41933 -0.00608 0.00000 0.00000 0.00000 + C 6.86601 2.36310 -0.30887 0.00204 -0.02486 -0.00161 493.95962 604.72486 -214.65351 -0.01274 0.00000 0.00000 0.00000 + C 1.22168 2.26466 -0.51646 -0.03899 0.05017 0.00437 1024.07218 -322.54371 174.11978 0.00251 0.00000 0.00000 0.00000 + C 7.57238 3.57033 -0.38498 0.00847 -0.01055 -0.01823 -476.15239 -471.75260 -455.47140 0.01225 0.00000 0.00000 0.00000 + C 0.47988 3.51630 -0.47374 0.00229 0.01698 -0.00529 -160.74549 478.94123 495.85481 -0.01970 0.00000 0.00000 0.00000 + C 1.62765 2.52736 10.24678 0.00996 0.02357 -0.00022 159.85575 -343.01564 1491.68048 0.01702 0.00000 0.00000 0.00000 + C 4.48308 2.58860 10.54409 0.06299 -0.01107 -0.01321 -14.29539 -696.13678 -635.26070 0.02545 0.00000 0.00000 0.00000 + C 2.36539 3.74158 10.27599 0.00270 0.03140 0.02004 264.94669 178.00088 -817.68024 -0.01487 0.00000 0.00000 0.00000 + C 3.81579 3.78258 10.50768 -0.06378 0.03248 -0.02224 -405.75285 7.66414 -410.39465 0.00512 0.00000 0.00000 0.00000 + C 2.60005 -0.10519 -0.22861 -0.02965 -0.00103 -0.01966 -257.19771 -1142.75180 361.08984 0.00056 0.00000 0.00000 0.00000 + C 5.47112 -0.01648 -0.18193 -0.01699 -0.03161 -0.01737 729.09678 536.92703 210.76713 0.00161 0.00000 0.00000 0.00000 + C 3.29474 1.12542 -0.15537 0.03611 0.00048 -0.00922 367.90401 1142.72929 15.74575 -0.00176 0.00000 0.00000 0.00000 + C 4.77038 1.19647 -0.04704 -0.03789 -0.00928 -0.01549 -744.58726 51.59486 -203.06316 -0.00497 0.00000 0.00000 0.00000 + C 5.93406 0.06207 10.46633 -0.02896 0.02133 0.00101 -207.99669 505.10838 -1437.83432 0.00633 0.00000 0.00000 0.00000 + C 0.20036 0.14957 10.03545 0.04453 -0.02094 0.02625 269.52587 -31.71402 757.55398 0.00527 0.00000 0.00000 0.00000 + C 6.63498 1.29258 10.45727 0.00948 0.02500 -0.03219 540.27342 333.80152 201.35404 -0.01348 0.00000 0.00000 0.00000 + C -0.45191 1.36150 10.18584 -0.05135 0.00776 0.01549 496.20804 234.42060 479.68011 0.01110 0.00000 0.00000 0.00000 + C 2.60073 2.31994 -0.40069 0.02531 0.01962 0.02648 -1125.61957 -884.22506 -244.90015 0.00624 0.00000 0.00000 0.00000 + C 5.43948 2.43806 -0.11165 0.01871 -0.01608 -0.02879 -658.81449 524.53370 51.32258 0.00627 0.00000 0.00000 0.00000 + C 3.29748 3.59660 -0.23731 0.00848 -0.01015 -0.01492 372.94977 1150.08793 -569.48314 -0.00638 0.00000 0.00000 0.00000 + C 4.73026 3.65984 -0.28993 -0.00250 -0.00255 0.04210 -959.73351 -775.91104 -911.77590 -0.00988 0.00000 0.00000 0.00000 + C 5.93411 2.54808 10.44565 -0.01127 -0.01565 0.01896 60.08005 36.22635 416.90293 -0.01190 0.00000 0.00000 0.00000 + C 0.20361 2.61252 10.19204 0.01976 -0.01285 -0.01726 -396.39017 733.43277 492.10572 -0.00061 0.00000 0.00000 0.00000 + C 6.63072 3.76537 10.38813 0.00764 0.01076 -0.02459 112.10249 -620.32734 -87.82276 0.01317 0.00000 0.00000 0.00000 + C -0.49952 3.84485 10.05662 -0.00249 -0.02520 0.03686 519.30890 -525.48922 8.91184 -0.00689 0.00000 0.00000 0.00000 +32 +time= 421.000 (fs) Energy= -186.50255 (Hartree) Temperature= 519.541 (Given Temp.= 692.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.85521 -0.11100 -0.44208 0.01785 -0.00130 0.02769 -758.63432 -69.09562 -219.91103 0.00878 0.00000 0.00000 0.00000 + C 1.12925 -0.13115 -0.47408 0.06006 -0.03437 0.01593 -1064.61002 -536.34301 -556.72922 0.00118 0.00000 0.00000 0.00000 + C 7.59808 1.06599 -0.47164 -0.03959 0.06198 0.00868 82.75902 -409.02336 719.46595 -0.00622 0.00000 0.00000 0.00000 + C 0.46761 1.07807 -0.54733 0.00679 0.00272 0.00626 -663.15710 -85.96094 844.08205 0.02449 0.00000 0.00000 0.00000 + C 1.64737 0.08983 10.26418 0.00640 -0.01162 -0.02345 439.80779 -109.63057 -47.87813 -0.01049 0.00000 0.00000 0.00000 + C 4.47172 0.11842 10.46061 0.04620 -0.00493 0.00540 -193.95880 772.84691 -74.07244 -0.00873 0.00000 0.00000 0.00000 + C 2.36251 1.31349 10.35431 0.01401 0.00674 -0.00717 1125.93196 -201.36276 135.42083 -0.00936 0.00000 0.00000 0.00000 + C 3.84677 1.38964 10.40144 -0.07933 -0.06234 0.01401 1135.78250 -294.60374 268.70496 0.00217 0.00000 0.00000 0.00000 + C 6.87122 2.36833 -0.31117 -0.00979 -0.03441 0.00062 521.77234 523.46183 -229.78393 -0.01362 0.00000 0.00000 0.00000 + C 1.23068 2.26342 -0.51447 -0.06153 0.04849 0.00422 899.56064 -123.61370 199.30238 0.00134 0.00000 0.00000 0.00000 + C 7.56779 3.56498 -0.39048 0.01302 -0.00096 -0.01734 -458.97436 -534.54782 -550.01026 0.01417 0.00000 0.00000 0.00000 + C 0.47831 3.52199 -0.46881 0.00098 0.00611 -0.00808 -157.35943 569.13272 492.82214 -0.02022 0.00000 0.00000 0.00000 + C 1.62973 2.52479 10.26226 0.01083 0.02594 -0.00458 208.05002 -256.98862 1548.76321 0.01206 0.00000 0.00000 0.00000 + C 4.48558 2.58091 10.53693 0.06070 0.00668 -0.01059 250.66362 -769.84794 -715.65241 0.02294 0.00000 0.00000 0.00000 + C 2.36826 3.74475 10.26834 -0.00008 0.02498 0.02295 286.61916 317.26424 -764.99505 -0.01002 0.00000 0.00000 0.00000 + C 3.80889 3.78402 10.50248 -0.05176 0.02764 -0.02217 -690.37254 144.87876 -520.11633 -0.00084 0.00000 0.00000 0.00000 + C 2.59613 -0.11711 -0.22569 -0.02747 0.02181 -0.02116 -392.16478 -1191.51797 292.26245 -0.00481 0.00000 0.00000 0.00000 + C 5.47798 -0.01223 -0.18047 -0.03390 -0.03747 -0.01838 685.82278 424.59286 145.73922 -0.00198 0.00000 0.00000 0.00000 + C 3.30009 1.13731 -0.15560 0.02322 -0.02130 -0.00953 534.40945 1189.20702 -22.49240 -0.00291 0.00000 0.00000 0.00000 + C 4.76104 1.19661 -0.04980 -0.02580 -0.00539 -0.01451 -933.24534 14.47735 -276.25844 -0.00315 0.00000 0.00000 0.00000 + C 5.93068 0.06821 10.45144 -0.02148 0.01380 0.00436 -338.13143 614.68370 -1489.47401 0.00210 0.00000 0.00000 0.00000 + C 0.20504 0.14836 10.04443 0.04232 -0.01877 0.02477 467.69181 -121.19297 897.62747 0.00184 0.00000 0.00000 0.00000 + C 6.64099 1.29710 10.45801 0.00492 0.01997 -0.03247 601.22408 452.17930 73.48607 -0.01185 0.00000 0.00000 0.00000 + C -0.44892 1.36426 10.19147 -0.04999 0.00485 0.01509 299.07683 276.24008 563.61151 0.01009 0.00000 0.00000 0.00000 + C 2.59011 2.31158 -0.40212 0.04494 0.03392 0.02727 -1062.69922 -835.88857 -142.81593 0.00967 0.00000 0.00000 0.00000 + C 5.43343 2.44283 -0.11233 0.02279 -0.02304 -0.03000 -605.55635 477.15758 -68.04267 0.00415 0.00000 0.00000 0.00000 + C 3.30171 3.60812 -0.24386 -0.00327 -0.02902 -0.01500 423.19618 1152.04644 -654.51290 -0.00209 0.00000 0.00000 0.00000 + C 4.72019 3.65167 -0.29763 0.01173 0.01209 0.04323 -1007.58342 -816.82814 -769.78072 -0.00878 0.00000 0.00000 0.00000 + C 5.93426 2.54780 10.45078 -0.00930 -0.01578 0.01671 14.89741 -28.32880 513.02261 -0.00815 0.00000 0.00000 0.00000 + C 0.20032 2.61960 10.19642 0.03051 -0.02496 -0.01500 -328.50659 707.81944 438.46765 0.00342 0.00000 0.00000 0.00000 + C 6.63221 3.75938 10.38618 0.00455 0.02173 -0.02499 148.65767 -599.07530 -194.88555 0.00952 0.00000 0.00000 0.00000 + C -0.49423 3.83833 10.05826 -0.00854 -0.01394 0.03721 529.03047 -652.13840 164.63291 -0.00470 0.00000 0.00000 0.00000 +32 +time= 422.000 (fs) Energy= -186.49721 (Hartree) Temperature= 530.884 (Given Temp.= 692.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.84806 -0.11177 -0.44320 0.02609 -0.00176 0.02710 -714.16169 -77.36347 -112.03208 0.00899 0.00000 0.00000 0.00000 + C 1.12070 -0.13818 -0.47920 0.06520 -0.02497 0.01932 -854.51685 -703.11481 -512.15026 0.00335 0.00000 0.00000 0.00000 + C 7.59727 1.06435 -0.46378 -0.04175 0.06307 0.00765 -80.87719 -164.14813 785.34992 -0.00575 0.00000 0.00000 0.00000 + C 0.46099 1.07729 -0.53828 0.01458 0.00358 0.00457 -661.47345 -77.96862 904.81802 0.02198 0.00000 0.00000 0.00000 + C 1.65221 0.08820 10.26269 0.00640 -0.00673 -0.02238 484.67628 -163.08272 -148.75846 -0.00799 0.00000 0.00000 0.00000 + C 4.47165 0.12626 10.46006 0.04784 -0.01961 0.00351 -6.95678 783.47945 -54.29950 -0.00500 0.00000 0.00000 0.00000 + C 2.37482 1.31168 10.35542 0.00489 0.00853 -0.00594 1230.82487 -181.09828 110.69375 -0.01284 0.00000 0.00000 0.00000 + C 3.85524 1.38394 10.40483 -0.08533 -0.05428 0.01194 847.29863 -569.54381 338.75289 0.01055 0.00000 0.00000 0.00000 + C 6.87624 2.37233 -0.31353 -0.02124 -0.04256 0.00265 501.70098 399.60136 -236.51772 -0.01360 0.00000 0.00000 0.00000 + C 1.23745 2.26418 -0.51221 -0.08131 0.04476 0.00433 676.58126 75.95521 225.21162 -0.00011 0.00000 0.00000 0.00000 + C 7.56357 3.55938 -0.39694 0.01722 0.00947 -0.01601 -422.69337 -560.31155 -645.52395 0.01534 0.00000 0.00000 0.00000 + C 0.47671 3.52817 -0.46402 -0.00106 -0.00551 -0.01078 -159.60852 618.09532 478.76566 -0.01939 0.00000 0.00000 0.00000 + C 1.63235 2.52321 10.27819 0.01210 0.02719 -0.00915 262.20484 -158.00531 1592.42647 0.00608 0.00000 0.00000 0.00000 + C 4.49075 2.57318 10.52904 0.05275 0.02249 -0.00813 516.93313 -772.96502 -789.42387 0.01852 0.00000 0.00000 0.00000 + C 2.37124 3.74910 10.26135 -0.00377 0.01756 0.02535 297.92486 435.55603 -699.29586 -0.00407 0.00000 0.00000 0.00000 + C 3.79952 3.78670 10.49614 -0.03513 0.02089 -0.02145 -936.79013 267.37610 -634.77197 -0.00683 0.00000 0.00000 0.00000 + C 2.59089 -0.12859 -0.22354 -0.02446 0.04207 -0.02238 -524.01389 -1147.92696 214.90065 -0.01028 0.00000 0.00000 0.00000 + C 5.48369 -0.00940 -0.17973 -0.04965 -0.04123 -0.01887 570.69113 283.80273 74.11590 -0.00531 0.00000 0.00000 0.00000 + C 3.30663 1.14879 -0.15623 0.00880 -0.04044 -0.00980 654.08085 1147.73990 -63.62361 -0.00369 0.00000 0.00000 0.00000 + C 4.75024 1.19654 -0.05329 -0.01118 -0.00205 -0.01354 -1080.05290 -7.65998 -348.70117 -0.00150 0.00000 0.00000 0.00000 + C 5.92625 0.07519 10.43612 -0.01209 0.00620 0.00764 -442.48836 697.90214 -1531.65109 -0.00271 0.00000 0.00000 0.00000 + C 0.21169 0.14631 10.05481 0.03729 -0.01555 0.02308 665.25334 -205.27411 1038.64145 -0.00243 0.00000 0.00000 0.00000 + C 6.64746 1.30265 10.45740 -0.00098 0.01369 -0.03202 646.44186 554.81530 -60.50941 -0.00946 0.00000 0.00000 0.00000 + C -0.44792 1.36734 10.19797 -0.04500 0.00056 0.01400 100.34173 307.94491 650.19418 0.00863 0.00000 0.00000 0.00000 + C 2.58094 2.30431 -0.40246 0.06210 0.04610 0.02726 -916.33505 -726.76804 -33.58612 0.01277 0.00000 0.00000 0.00000 + C 5.42809 2.44682 -0.11430 0.02521 -0.02959 -0.03064 -534.03170 399.37459 -197.34847 0.00141 0.00000 0.00000 0.00000 + C 3.30597 3.61888 -0.25130 -0.01493 -0.04578 -0.01441 426.59087 1076.50744 -744.39295 0.00299 0.00000 0.00000 0.00000 + C 4.71020 3.64368 -0.30382 0.02637 0.02469 0.04353 -999.08035 -799.01414 -618.70810 -0.00719 0.00000 0.00000 0.00000 + C 5.93402 2.54684 10.45682 -0.00598 -0.01404 0.01381 -23.72558 -96.01358 604.36730 -0.00347 0.00000 0.00000 0.00000 + C 0.19819 2.62592 10.20035 0.04012 -0.03750 -0.01215 -213.15781 631.31405 393.02203 0.00776 0.00000 0.00000 0.00000 + C 6.63395 3.75406 10.38310 0.00066 0.03164 -0.02482 173.89262 -531.75811 -308.25065 0.00534 0.00000 0.00000 0.00000 + C -0.48908 3.83095 10.06155 -0.01375 -0.00107 0.03682 514.52637 -737.44790 328.28541 -0.00208 0.00000 0.00000 0.00000 +32 +time= 423.000 (fs) Energy= -186.49136 (Hartree) Temperature= 537.174 (Given Temp.= 692.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.84172 -0.11265 -0.44323 0.03281 -0.00178 0.02621 -634.25102 -88.05167 -2.34995 0.00862 0.00000 0.00000 0.00000 + C 1.11455 -0.14657 -0.48372 0.06785 -0.01203 0.02222 -615.39348 -838.29229 -452.28689 0.00526 0.00000 0.00000 0.00000 + C 7.59467 1.06530 -0.45527 -0.04161 0.06100 0.00640 -260.55982 95.23287 850.88948 -0.00494 0.00000 0.00000 0.00000 + C 0.45471 1.07663 -0.52865 0.02115 0.00385 0.00291 -627.92925 -66.11604 962.37886 0.01836 0.00000 0.00000 0.00000 + C 1.65753 0.08622 10.26020 0.00623 -0.00066 -0.02067 532.20879 -198.38132 -249.56527 -0.00505 0.00000 0.00000 0.00000 + C 4.47360 0.13359 10.45965 0.04659 -0.03459 0.00148 194.72649 733.86850 -41.76881 -0.00057 0.00000 0.00000 0.00000 + C 2.38786 1.31015 10.35632 -0.00562 0.00997 -0.00472 1303.56933 -152.74293 90.30933 -0.01584 0.00000 0.00000 0.00000 + C 3.86047 1.37572 10.40886 -0.08619 -0.04042 0.01012 522.89732 -822.81665 403.47229 0.01845 0.00000 0.00000 0.00000 + C 6.88057 2.37470 -0.31588 -0.03151 -0.04842 0.00437 433.26212 236.85737 -235.34686 -0.01275 0.00000 0.00000 0.00000 + C 1.24107 2.26686 -0.50968 -0.09533 0.03950 0.00484 361.93090 268.15550 253.02756 -0.00200 0.00000 0.00000 0.00000 + C 7.55989 3.55394 -0.40434 0.02060 0.01966 -0.01422 -367.90133 -544.01629 -740.43808 0.01563 0.00000 0.00000 0.00000 + C 0.47500 3.53438 -0.45949 -0.00381 -0.01752 -0.01335 -170.84812 621.00670 453.48886 -0.01704 0.00000 0.00000 0.00000 + C 1.63559 2.52271 10.29440 0.01363 0.02725 -0.01387 324.40591 -49.88643 1621.17873 -0.00062 0.00000 0.00000 0.00000 + C 4.49837 2.56607 10.52047 0.03954 0.03422 -0.00589 761.52306 -710.69489 -857.18274 0.01250 0.00000 0.00000 0.00000 + C 2.37418 3.75439 10.25513 -0.00826 0.00953 0.02716 294.59971 528.16284 -621.89527 0.00263 0.00000 0.00000 0.00000 + C 3.78828 3.79037 10.48861 -0.01479 0.01324 -0.02011 -1124.77512 366.92571 -752.21219 -0.01236 0.00000 0.00000 0.00000 + C 2.58439 -0.13878 -0.22224 -0.02043 0.05815 -0.02337 -649.45276 -1018.85648 129.51783 -0.01561 0.00000 0.00000 0.00000 + C 5.48754 -0.00818 -0.17975 -0.06288 -0.04304 -0.01894 385.22582 121.75338 -2.42679 -0.00832 0.00000 0.00000 0.00000 + C 3.31382 1.15905 -0.15731 -0.00693 -0.05570 -0.01008 718.92316 1025.59847 -107.71437 -0.00362 0.00000 0.00000 0.00000 + C 4.73851 1.19637 -0.05750 0.00540 0.00031 -0.01255 -1172.97225 -16.59639 -420.63196 0.00007 0.00000 0.00000 0.00000 + C 5.92113 0.08273 10.42048 -0.00123 -0.00104 0.01081 -512.25068 753.65972 -1564.22763 -0.00778 0.00000 0.00000 0.00000 + C 0.22020 0.14351 10.06661 0.02968 -0.01156 0.02106 850.84956 -279.57230 1180.01892 -0.00721 0.00000 0.00000 0.00000 + C 6.65415 1.30901 10.45542 -0.00807 0.00652 -0.03088 669.66823 636.12511 -198.26466 -0.00647 0.00000 0.00000 0.00000 + C -0.44877 1.37057 10.20534 -0.03656 -0.00469 0.01233 -85.38472 323.37647 736.79660 0.00690 0.00000 0.00000 0.00000 + C 2.57401 2.29869 -0.40166 0.07427 0.05570 0.02634 -692.93190 -562.88791 80.07034 0.01488 0.00000 0.00000 0.00000 + C 5.42358 2.44974 -0.11765 0.02609 -0.03518 -0.03068 -450.21573 291.39107 -335.05463 -0.00175 0.00000 0.00000 0.00000 + C 3.30979 3.62817 -0.25967 -0.02601 -0.05938 -0.01317 381.61521 928.80222 -836.74847 0.00830 0.00000 0.00000 0.00000 + C 4.70090 3.63640 -0.30843 0.04032 0.03470 0.04305 -930.01287 -728.55937 -461.13079 -0.00508 0.00000 0.00000 0.00000 + C 5.93352 2.54524 10.46370 -0.00142 -0.01039 0.01020 -49.98035 -159.34028 688.23289 0.00180 0.00000 0.00000 0.00000 + C 0.19766 2.63091 10.20393 0.04784 -0.04947 -0.00885 -52.81207 499.71854 358.36850 0.01200 0.00000 0.00000 0.00000 + C 6.63579 3.74986 10.37884 -0.00366 0.03977 -0.02399 184.03559 -420.67291 -426.11327 0.00091 0.00000 0.00000 0.00000 + C -0.48430 3.82322 10.06652 -0.01771 0.01235 0.03575 478.23025 -773.15032 497.60845 0.00069 0.00000 0.00000 0.00000 +32 +time= 424.000 (fs) Energy= -186.48645 (Hartree) Temperature= 547.116 (Given Temp.= 691.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83649 -0.11364 -0.44214 0.03713 -0.00133 0.02521 -523.47127 -99.40208 108.29227 0.00766 0.00000 0.00000 0.00000 + C 1.11099 -0.15583 -0.48751 0.06800 0.00358 0.02462 -355.71875 -925.90812 -378.26359 0.00687 0.00000 0.00000 0.00000 + C 7.59019 1.06887 -0.44612 -0.03888 0.05575 0.00492 -447.81125 357.16375 915.32036 -0.00373 0.00000 0.00000 0.00000 + C 0.44905 1.07610 -0.51848 0.02579 0.00370 0.00129 -566.12595 -52.73393 1016.93704 0.01403 0.00000 0.00000 0.00000 + C 1.66335 0.08412 10.25672 0.00578 0.00622 -0.01842 581.90319 -209.85354 -347.86570 -0.00195 0.00000 0.00000 0.00000 + C 4.47760 0.13979 10.45927 0.04226 -0.04860 -0.00068 400.13382 619.94445 -37.32533 0.00425 0.00000 0.00000 0.00000 + C 2.40123 1.30898 10.35707 -0.01720 0.01103 -0.00350 1337.05926 -117.30428 74.36551 -0.01804 0.00000 0.00000 0.00000 + C 3.86229 1.36542 10.41350 -0.08149 -0.02184 0.00857 181.67150 -1029.70121 463.95082 0.02532 0.00000 0.00000 0.00000 + C 6.88376 2.37513 -0.31816 -0.03998 -0.05093 0.00572 319.15702 42.69432 -227.21039 -0.01120 0.00000 0.00000 0.00000 + C 1.24082 2.27133 -0.50684 -0.10103 0.03310 0.00586 -24.96630 446.86143 284.58614 -0.00439 0.00000 0.00000 0.00000 + C 7.55692 3.54909 -0.41267 0.02255 0.02848 -0.01188 -297.00151 -484.81110 -833.01252 0.01496 0.00000 0.00000 0.00000 + C 0.47306 3.54012 -0.45532 -0.00705 -0.02918 -0.01568 -194.44287 574.26848 416.98809 -0.01314 0.00000 0.00000 0.00000 + C 1.63955 2.52334 10.31074 0.01511 0.02608 -0.01858 396.25150 63.07187 1633.76450 -0.00766 0.00000 0.00000 0.00000 + C 4.50799 2.56010 10.51127 0.02183 0.04074 -0.00370 962.01811 -597.29604 -919.67561 0.00541 0.00000 0.00000 0.00000 + C 2.37691 3.76030 10.24979 -0.01331 0.00125 0.02836 272.63039 591.61998 -534.43801 0.00970 0.00000 0.00000 0.00000 + C 3.77591 3.79476 10.47991 0.00824 0.00540 -0.01819 -1236.63786 438.98507 -870.20740 -0.01702 0.00000 0.00000 0.00000 + C 2.57675 -0.14695 -0.22188 -0.01504 0.06900 -0.02412 -764.29700 -817.88795 36.47463 -0.02051 0.00000 0.00000 0.00000 + C 5.48890 -0.00873 -0.18058 -0.07237 -0.04322 -0.01878 136.44397 -54.72934 -82.55667 -0.01097 0.00000 0.00000 0.00000 + C 3.32103 1.16740 -0.15886 -0.02368 -0.06651 -0.01046 721.21581 835.29023 -155.03338 -0.00245 0.00000 0.00000 0.00000 + C 4.72650 1.19621 -0.06242 0.02307 0.00142 -0.01158 -1201.65204 -15.98609 -492.11498 0.00170 0.00000 0.00000 0.00000 + C 5.91573 0.09055 10.40461 0.01054 -0.00773 0.01374 -539.96024 782.38443 -1587.22987 -0.01268 0.00000 0.00000 0.00000 + C 0.23033 0.14010 10.07982 0.01993 -0.00717 0.01876 1013.60980 -340.66429 1320.84838 -0.01212 0.00000 0.00000 0.00000 + C 6.66080 1.31593 10.45205 -0.01602 -0.00111 -0.02903 664.96429 691.63337 -337.43220 -0.00309 0.00000 0.00000 0.00000 + C -0.45121 1.37375 10.21355 -0.02504 -0.01044 0.01015 -243.59924 317.79071 821.25827 0.00511 0.00000 0.00000 0.00000 + C 2.56992 2.29516 -0.39971 0.07925 0.06251 0.02451 -409.53073 -352.23213 194.90299 0.01550 0.00000 0.00000 0.00000 + C 5.41999 2.45129 -0.12245 0.02570 -0.03942 -0.03019 -359.73878 155.56472 -479.39936 -0.00505 0.00000 0.00000 0.00000 + C 3.31268 3.63536 -0.26896 -0.03589 -0.06904 -0.01125 288.48601 718.69557 -929.11510 0.01328 0.00000 0.00000 0.00000 + C 4.69289 3.63026 -0.31143 0.05235 0.04196 0.04186 -800.49373 -613.91335 -299.44955 -0.00256 0.00000 0.00000 0.00000 + C 5.93294 2.54314 10.47132 0.00428 -0.00489 0.00596 -58.17053 -210.21193 761.57127 0.00722 0.00000 0.00000 0.00000 + C 0.19913 2.63404 10.20730 0.05295 -0.05935 -0.00531 147.02656 312.66902 336.71503 0.01573 0.00000 0.00000 0.00000 + C 6.63756 3.74715 10.37338 -0.00791 0.04559 -0.02249 176.66862 -271.10504 -546.15512 -0.00345 0.00000 0.00000 0.00000 + C -0.48006 3.81567 10.07323 -0.01987 0.02486 0.03412 424.37820 -754.89698 670.50950 0.00326 0.00000 0.00000 0.00000 +32 +time= 425.000 (fs) Energy= -186.48382 (Hartree) Temperature= 570.905 (Given Temp.= 691.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83258 -0.11474 -0.43994 0.03831 -0.00029 0.02426 -390.21777 -109.53522 219.83256 0.00611 0.00000 0.00000 0.00000 + C 1.11015 -0.16535 -0.49042 0.06555 0.02042 0.02651 -84.35083 -952.78902 -291.28723 0.00816 0.00000 0.00000 0.00000 + C 7.58386 1.07497 -0.43634 -0.03357 0.04718 0.00317 -632.52221 609.11389 977.66111 -0.00202 0.00000 0.00000 0.00000 + C 0.44422 1.07571 -0.50780 0.02814 0.00348 -0.00028 -482.76150 -39.45334 1068.55651 0.00935 0.00000 0.00000 0.00000 + C 1.66968 0.08219 10.25230 0.00491 0.01345 -0.01558 632.73025 -193.07453 -441.51882 0.00106 0.00000 0.00000 0.00000 + C 4.48357 0.14422 10.45885 0.03483 -0.06007 -0.00294 596.99553 442.60441 -41.87106 0.00906 0.00000 0.00000 0.00000 + C 2.41448 1.30822 10.35770 -0.02947 0.01163 -0.00233 1324.99108 -75.97746 62.97844 -0.01921 0.00000 0.00000 0.00000 + C 3.86074 1.35373 10.41871 -0.07117 -0.00088 0.00708 -154.64869 -1168.74085 521.25003 0.03078 0.00000 0.00000 0.00000 + C 6.88541 2.37342 -0.32029 -0.04612 -0.04910 0.00653 164.58270 -170.72736 -213.31704 -0.00910 0.00000 0.00000 0.00000 + C 1.23628 2.27740 -0.50362 -0.09718 0.02572 0.00740 -453.27173 607.10192 322.30261 -0.00721 0.00000 0.00000 0.00000 + C 7.55477 3.54523 -0.42188 0.02255 0.03483 -0.00891 -215.14475 -386.38562 -921.00105 0.01329 0.00000 0.00000 0.00000 + C 0.47073 3.54489 -0.45162 -0.01041 -0.03946 -0.01773 -233.07467 476.97467 369.64029 -0.00785 0.00000 0.00000 0.00000 + C 1.64434 2.52511 10.32703 0.01621 0.02377 -0.02316 478.12010 176.22953 1629.37347 -0.01461 0.00000 0.00000 0.00000 + C 4.51897 2.55558 10.50150 0.00106 0.04223 -0.00153 1097.99437 -452.13104 -977.04141 -0.00203 0.00000 0.00000 0.00000 + C 2.37919 3.76654 10.24540 -0.01846 -0.00683 0.02897 228.71754 623.75094 -438.74738 0.01663 0.00000 0.00000 0.00000 + C 3.76333 3.79958 10.47005 0.03264 -0.00206 -0.01571 -1257.89665 481.75500 -986.58850 -0.02058 0.00000 0.00000 0.00000 + C 2.56813 -0.15259 -0.22252 -0.00784 0.07429 -0.02471 -862.57784 -563.24899 -63.83114 -0.02459 0.00000 0.00000 0.00000 + C 5.48727 -0.01113 -0.18224 -0.07692 -0.04207 -0.01855 -163.35083 -239.95941 -165.67899 -0.01323 0.00000 0.00000 0.00000 + C 3.32757 1.17332 -0.16092 -0.04072 -0.07272 -0.01089 653.81166 591.98792 -206.28422 -0.00025 0.00000 0.00000 0.00000 + C 4.71491 1.19610 -0.06805 0.04061 0.00114 -0.01067 -1158.64094 -10.68311 -563.37971 0.00349 0.00000 0.00000 0.00000 + C 5.91053 0.09841 10.38859 0.02258 -0.01373 0.01631 -519.90262 785.21206 -1601.13541 -0.01699 0.00000 0.00000 0.00000 + C 0.24177 0.13624 10.09442 0.00853 -0.00278 0.01619 1143.86094 -386.44172 1460.14029 -0.01674 0.00000 0.00000 0.00000 + C 6.66708 1.32311 10.44729 -0.02434 -0.00872 -0.02654 627.40054 718.33993 -475.45208 0.00046 0.00000 0.00000 0.00000 + C -0.45481 1.37663 10.22257 -0.01113 -0.01623 0.00764 -360.54820 288.07948 901.47141 0.00346 0.00000 0.00000 0.00000 + C 2.56899 2.29412 -0.39663 0.07599 0.06650 0.02180 -93.00114 -103.88336 307.41676 0.01445 0.00000 0.00000 0.00000 + C 5.41731 2.45125 -0.12873 0.02423 -0.04201 -0.02918 -267.39706 -4.03047 -628.77710 -0.00814 0.00000 0.00000 0.00000 + C 3.31417 3.63995 -0.27915 -0.04378 -0.07433 -0.00877 149.82435 459.40320 -1018.82127 0.01735 0.00000 0.00000 0.00000 + C 4.68674 3.62561 -0.31279 0.06113 0.04637 0.04009 -615.44533 -464.34123 -136.02666 0.00019 0.00000 0.00000 0.00000 + C 5.93251 2.54074 10.47953 0.01066 0.00210 0.00118 -42.71386 -240.41985 821.35794 0.01229 0.00000 0.00000 0.00000 + C 0.20291 2.63480 10.21060 0.05470 -0.06573 -0.00175 377.59856 75.91974 329.56751 0.01857 0.00000 0.00000 0.00000 + C 6.63907 3.74624 10.36672 -0.01169 0.04895 -0.02033 151.23015 -90.61989 -666.02735 -0.00744 0.00000 0.00000 0.00000 + C -0.47646 3.80883 10.08168 -0.01974 0.03501 0.03217 359.60884 -684.03022 845.23750 0.00529 0.00000 0.00000 0.00000 +32 +time= 426.000 (fs) Energy= -186.48427 (Hartree) Temperature= 617.292 (Given Temp.= 691.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83012 -0.11590 -0.43662 0.03602 0.00126 0.02340 -246.33900 -115.87679 332.75183 0.00394 0.00000 0.00000 0.00000 + C 1.11204 -0.17446 -0.49234 0.06014 0.03673 0.02790 189.02991 -910.78066 -192.64574 0.00902 0.00000 0.00000 0.00000 + C 7.57582 1.08334 -0.42598 -0.02588 0.03530 0.00121 -804.03649 837.09860 1036.63982 0.00030 0.00000 0.00000 0.00000 + C 0.44036 1.07544 -0.49663 0.02806 0.00355 -0.00178 -386.22242 -26.58598 1117.18617 0.00455 0.00000 0.00000 0.00000 + C 1.67651 0.08074 10.24702 0.00345 0.02050 -0.01232 682.97049 -145.16777 -527.96914 0.00376 0.00000 0.00000 0.00000 + C 4.49129 0.14631 10.45829 0.02428 -0.06742 -0.00528 772.15308 209.05455 -56.24620 0.01340 0.00000 0.00000 0.00000 + C 2.42710 1.30791 10.35826 -0.04201 0.01186 -0.00130 1262.04846 -30.31983 56.08224 -0.01918 0.00000 0.00000 0.00000 + C 3.85611 1.34146 10.42447 -0.05544 0.01951 0.00562 -462.95567 -1226.91796 575.54286 0.03457 0.00000 0.00000 0.00000 + C 6.88518 2.36955 -0.32225 -0.04968 -0.04237 0.00674 -22.89999 -386.40041 -195.58954 -0.00658 0.00000 0.00000 0.00000 + C 1.22743 2.28485 -0.49993 -0.08429 0.01738 0.00936 -885.55083 744.19039 368.67407 -0.01011 0.00000 0.00000 0.00000 + C 7.55347 3.54266 -0.43190 0.02028 0.03802 -0.00529 -129.76874 -257.01394 -1001.58677 0.01064 0.00000 0.00000 0.00000 + C 0.46785 3.54822 -0.44850 -0.01333 -0.04694 -0.01946 -287.96450 332.22257 311.87594 -0.00153 0.00000 0.00000 0.00000 + C 1.65003 2.52796 10.34310 0.01669 0.02038 -0.02749 568.98052 284.99366 1607.32239 -0.02099 0.00000 0.00000 0.00000 + C 4.53050 2.55263 10.49121 -0.02104 0.03967 0.00076 1153.60891 -294.52863 -1028.99950 -0.00908 0.00000 0.00000 0.00000 + C 2.38081 3.77278 10.24203 -0.02295 -0.01427 0.02907 161.24438 623.90068 -336.57262 0.02292 0.00000 0.00000 0.00000 + C 3.75155 3.80453 10.45906 0.05669 -0.00898 -0.01285 -1178.43644 495.47256 -1099.00296 -0.02294 0.00000 0.00000 0.00000 + C 2.55877 -0.15534 -0.22423 0.00137 0.07429 -0.02511 -935.94064 -275.19990 -171.32712 -0.02737 0.00000 0.00000 0.00000 + C 5.48231 -0.01542 -0.18476 -0.07590 -0.03977 -0.01832 -496.41577 -429.13614 -251.84108 -0.01500 0.00000 0.00000 0.00000 + C 3.33269 1.17644 -0.16354 -0.05682 -0.07448 -0.01130 511.97677 311.89410 -261.95150 0.00253 0.00000 0.00000 0.00000 + C 4.70450 1.19604 -0.07440 0.05633 -0.00058 -0.00992 -1040.81785 -6.35859 -634.75155 0.00541 0.00000 0.00000 0.00000 + C 5.90605 0.10604 10.37253 0.03426 -0.01896 0.01840 -448.59191 763.71699 -1606.67693 -0.02033 0.00000 0.00000 0.00000 + C 0.25410 0.13208 10.11039 -0.00388 0.00134 0.01338 1233.21515 -416.23138 1596.70461 -0.02062 0.00000 0.00000 0.00000 + C 6.67261 1.33026 10.44119 -0.03239 -0.01588 -0.02349 553.62241 714.89541 -609.84436 0.00394 0.00000 0.00000 0.00000 + C -0.45906 1.37896 10.23233 0.00425 -0.02169 0.00499 -424.44957 232.81309 975.83024 0.00212 0.00000 0.00000 0.00000 + C 2.57123 2.29585 -0.39249 0.06501 0.06762 0.01834 224.16355 172.63348 414.01112 0.01192 0.00000 0.00000 0.00000 + C 5.41554 2.44943 -0.13655 0.02193 -0.04279 -0.02764 -177.33113 -181.94485 -781.47451 -0.01066 0.00000 0.00000 0.00000 + C 3.31389 3.64161 -0.29018 -0.04867 -0.07518 -0.00565 -28.41094 166.34029 -1103.34852 0.02006 0.00000 0.00000 0.00000 + C 4.68288 3.62271 -0.31251 0.06531 0.04786 0.03772 -385.50827 -289.81295 27.30221 0.00288 0.00000 0.00000 0.00000 + C 5.93252 2.53831 10.48818 0.01703 0.01013 -0.00407 0.39661 -242.74746 864.63735 0.01657 0.00000 0.00000 0.00000 + C 0.20918 2.63281 10.21397 0.05262 -0.06740 0.00170 626.60315 -198.63736 337.56631 0.02021 0.00000 0.00000 0.00000 + C 6.64016 3.74736 10.35889 -0.01455 0.04977 -0.01756 108.78872 112.23326 -783.05615 -0.01083 0.00000 0.00000 0.00000 + C -0.47353 3.80316 10.09189 -0.01696 0.04147 0.03004 292.83807 -567.79902 1020.75704 0.00649 0.00000 0.00000 0.00000 +32 +time= 427.000 (fs) Energy= -186.48789 (Hartree) Temperature= 691.320 (Given Temp.= 690.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.82907 -0.11706 -0.43214 0.03040 0.00321 0.02259 -105.54456 -116.00641 447.58450 0.00119 0.00000 0.00000 0.00000 + C 1.11656 -0.18244 -0.49318 0.05124 0.05071 0.02871 452.51963 -798.41387 -83.65057 0.00933 0.00000 0.00000 0.00000 + C 7.56631 1.09360 -0.41507 -0.01604 0.02015 -0.00098 -951.63151 1026.12047 1090.83341 0.00324 0.00000 0.00000 0.00000 + C 0.43750 1.07531 -0.48500 0.02584 0.00420 -0.00321 -285.74430 -12.79478 1162.56971 -0.00025 0.00000 0.00000 0.00000 + C 1.68381 0.08008 10.24097 0.00128 0.02674 -0.00871 729.89452 -65.28859 -605.07823 0.00597 0.00000 0.00000 0.00000 + C 4.50041 0.14565 10.45748 0.01089 -0.06949 -0.00761 911.48873 -66.39751 -81.21241 0.01686 0.00000 0.00000 0.00000 + C 2.43854 1.30810 10.35879 -0.05427 0.01188 -0.00038 1143.99420 18.45046 53.26752 -0.01793 0.00000 0.00000 0.00000 + C 3.84892 1.32944 10.43074 -0.03501 0.03661 0.00408 -719.52259 -1202.40757 626.61048 0.03661 0.00000 0.00000 0.00000 + C 6.88284 2.36371 -0.32401 -0.05066 -0.03058 0.00631 -234.23084 -584.02585 -176.30783 -0.00373 0.00000 0.00000 0.00000 + C 1.21459 2.29338 -0.49567 -0.06445 0.00812 0.01147 -1284.21827 852.99811 425.77615 -0.01260 0.00000 0.00000 0.00000 + C 7.55297 3.54157 -0.44261 0.01565 0.03786 -0.00108 -50.05635 -108.24198 -1071.38151 0.00714 0.00000 0.00000 0.00000 + C 0.46427 3.54971 -0.44606 -0.01519 -0.05007 -0.02082 -357.98531 149.28258 244.30091 0.00525 0.00000 0.00000 0.00000 + C 1.65669 2.53180 10.35878 0.01624 0.01608 -0.03136 666.55114 384.74777 1567.07355 -0.02633 0.00000 0.00000 0.00000 + C 4.54170 2.55123 10.48047 -0.04222 0.03452 0.00323 1119.16005 -140.54317 -1074.48112 -0.01516 0.00000 0.00000 0.00000 + C 2.38152 3.77871 10.23974 -0.02573 -0.02057 0.02878 71.76972 593.04180 -229.45765 0.02817 0.00000 0.00000 0.00000 + C 3.74160 3.80934 10.44700 0.07851 -0.01524 -0.00981 -994.27327 480.91989 -1205.38791 -0.02417 0.00000 0.00000 0.00000 + C 2.54902 -0.15508 -0.22709 0.01252 0.06962 -0.02528 -974.44119 26.21815 -285.67657 -0.02839 0.00000 0.00000 0.00000 + C 5.47390 -0.02159 -0.18817 -0.06898 -0.03616 -0.01807 -841.13606 -617.75881 -341.27137 -0.01602 0.00000 0.00000 0.00000 + C 3.33564 1.17655 -0.16676 -0.07020 -0.07205 -0.01164 295.73075 11.43504 -322.13212 0.00512 0.00000 0.00000 0.00000 + C 4.69599 1.19595 -0.08147 0.06804 -0.00366 -0.00940 -851.67051 -9.11270 -706.73940 0.00726 0.00000 0.00000 0.00000 + C 5.90280 0.11324 10.35648 0.04473 -0.02336 0.02001 -324.81949 719.64654 -1604.82006 -0.02240 0.00000 0.00000 0.00000 + C 0.26686 0.12777 10.12768 -0.01658 0.00492 0.01033 1275.19998 -430.26328 1728.94892 -0.02341 0.00000 0.00000 0.00000 + C 6.67704 1.33708 10.43381 -0.03919 -0.02208 -0.02007 442.76721 681.51457 -738.12077 0.00712 0.00000 0.00000 0.00000 + C -0.46332 1.38048 10.24276 0.01993 -0.02645 0.00231 -426.53065 152.05819 1043.16213 0.00118 0.00000 0.00000 0.00000 + C 2.57633 2.30052 -0.38738 0.04822 0.06557 0.01439 509.92289 467.02445 511.26295 0.00851 0.00000 0.00000 0.00000 + C 5.41461 2.44571 -0.14590 0.01897 -0.04159 -0.02554 -92.90550 -371.65410 -935.40719 -0.01236 0.00000 0.00000 0.00000 + C 3.31153 3.64017 -0.30198 -0.04951 -0.07166 -0.00189 -235.75566 -143.97659 -1179.46211 0.02112 0.00000 0.00000 0.00000 + C 4.68161 3.62170 -0.31063 0.06399 0.04618 0.03467 -127.31727 -100.97625 188.25781 0.00520 0.00000 0.00000 0.00000 + C 5.93324 2.53619 10.49706 0.02242 0.01856 -0.00968 72.49899 -211.37039 888.35825 0.01963 0.00000 0.00000 0.00000 + C 0.21797 2.62788 10.21758 0.04657 -0.06371 0.00495 878.99881 -493.27407 360.77800 0.02055 0.00000 0.00000 0.00000 + C 6.64068 3.75064 10.34994 -0.01597 0.04817 -0.01420 52.36288 328.19944 -894.43532 -0.01342 0.00000 0.00000 0.00000 + C -0.47118 3.79896 10.10385 -0.01152 0.04347 0.02779 234.92381 -419.15158 1196.23786 0.00671 0.00000 0.00000 0.00000 +32 +time= 428.000 (fs) Energy= -186.49401 (Hartree) Temperature= 792.753 (Given Temp.= 690.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.82925 -0.11814 -0.42650 0.02210 0.00531 0.02165 18.14513 -107.89988 564.38075 -0.00214 0.00000 0.00000 0.00000 + C 1.12347 -0.18866 -0.49284 0.03838 0.06080 0.02893 690.81012 -621.58374 33.91487 0.00909 0.00000 0.00000 0.00000 + C 7.55566 1.10520 -0.40369 -0.00458 0.00213 -0.00323 -1064.56355 1159.99795 1138.33684 0.00665 0.00000 0.00000 0.00000 + C 0.43561 1.07536 -0.47296 0.02187 0.00554 -0.00451 -189.89178 4.36947 1204.05232 -0.00503 0.00000 0.00000 0.00000 + C 1.69151 0.08053 10.23427 -0.00165 0.03158 -0.00479 769.89332 44.79902 -670.59367 0.00757 0.00000 0.00000 0.00000 + C 4.51042 0.14201 10.45631 -0.00437 -0.06585 -0.00984 1000.74261 -363.65723 -117.23783 0.01915 0.00000 0.00000 0.00000 + C 2.44822 1.30879 10.35933 -0.06537 0.01174 0.00035 968.48672 69.63530 54.20958 -0.01548 0.00000 0.00000 0.00000 + C 3.83990 1.31839 10.43747 -0.01115 0.04866 0.00237 -901.76730 -1104.38232 673.56828 0.03695 0.00000 0.00000 0.00000 + C 6.87824 2.35630 -0.32559 -0.04928 -0.01440 0.00521 -459.72568 -741.07999 -157.94029 -0.00056 0.00000 0.00000 0.00000 + C 1.19841 2.30265 -0.49073 -0.04041 -0.00199 0.01344 -1617.77154 927.76713 494.47940 -0.01417 0.00000 0.00000 0.00000 + C 7.55311 3.54204 -0.45388 0.00887 0.03476 0.00368 13.82400 46.90471 -1126.65807 0.00295 0.00000 0.00000 0.00000 + C 0.45988 3.54915 -0.44438 -0.01548 -0.04765 -0.02181 -439.19540 -55.55088 167.74519 0.01194 0.00000 0.00000 0.00000 + C 1.66436 2.53651 10.37386 0.01471 0.01099 -0.03485 766.86437 471.01299 1508.56139 -0.03025 0.00000 0.00000 0.00000 + C 4.55163 2.55121 10.46935 -0.06028 0.02804 0.00586 993.46610 -1.07819 -1111.68122 -0.01984 0.00000 0.00000 0.00000 + C 2.38119 3.78405 10.23855 -0.02572 -0.02519 0.02823 -33.72387 534.07564 -118.50419 0.03201 0.00000 0.00000 0.00000 + C 3.73451 3.81373 10.43396 0.09596 -0.02100 -0.00681 -709.05425 439.19137 -1303.93963 -0.02442 0.00000 0.00000 0.00000 + C 2.53935 -0.15186 -0.23115 0.02521 0.06124 -0.02522 -967.58511 322.13347 -406.17328 -0.02735 0.00000 0.00000 0.00000 + C 5.46217 -0.02959 -0.19251 -0.05644 -0.03089 -0.01758 -1172.90958 -800.04876 -433.87849 -0.01596 0.00000 0.00000 0.00000 + C 3.33577 1.17362 -0.17063 -0.07878 -0.06568 -0.01176 12.62311 -292.93562 -386.63229 0.00668 0.00000 0.00000 0.00000 + C 4.68995 1.19570 -0.08927 0.07370 -0.00793 -0.00928 -604.01096 -25.02542 -779.98809 0.00871 0.00000 0.00000 0.00000 + C 5.90129 0.11979 10.34052 0.05300 -0.02679 0.02122 -150.85355 654.86523 -1596.08685 -0.02298 0.00000 0.00000 0.00000 + C 0.27951 0.12348 10.14622 -0.02886 0.00790 0.00709 1265.40751 -429.79412 1854.55844 -0.02482 0.00000 0.00000 0.00000 + C 6.68002 1.34328 10.42523 -0.04376 -0.02694 -0.01639 297.85260 620.33033 -857.99127 0.00982 0.00000 0.00000 0.00000 + C -0.46694 1.38095 10.25378 0.03447 -0.03040 -0.00022 -362.35139 47.33028 1102.34441 0.00063 0.00000 0.00000 0.00000 + C 2.58371 2.30819 -0.38142 0.02807 0.05976 0.01025 738.15345 766.66205 596.39807 0.00495 0.00000 0.00000 0.00000 + C 5.41444 2.44006 -0.15678 0.01540 -0.03825 -0.02287 -17.00840 -565.26378 -1087.75513 -0.01310 0.00000 0.00000 0.00000 + C 3.30697 3.63563 -0.31441 -0.04554 -0.06377 0.00257 -456.46180 -454.07053 -1243.30509 0.02047 0.00000 0.00000 0.00000 + C 4.68299 3.62260 -0.30719 0.05675 0.04093 0.03080 137.50512 89.72825 343.92522 0.00688 0.00000 0.00000 0.00000 + C 5.93495 2.53477 10.50596 0.02571 0.02674 -0.01548 170.81938 -142.79872 889.45363 0.02113 0.00000 0.00000 0.00000 + C 0.22914 2.62002 10.22157 0.03691 -0.05491 0.00798 1117.72389 -786.26849 398.81829 0.01969 0.00000 0.00000 0.00000 + C 6.64055 3.75612 10.33997 -0.01562 0.04428 -0.01037 -12.72198 547.64624 -996.87802 -0.01507 0.00000 0.00000 0.00000 + C -0.46921 3.79641 10.11755 -0.00387 0.04116 0.02539 197.27870 -255.01179 1370.49674 0.00592 0.00000 0.00000 0.00000 +32 +time= 429.000 (fs) Energy= -186.50115 (Hartree) Temperature= 915.083 (Given Temp.= 690.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83037 -0.11904 -0.41968 0.01213 0.00731 0.02041 112.48341 -90.42956 682.14770 -0.00596 0.00000 0.00000 0.00000 + C 1.13232 -0.19259 -0.49126 0.02150 0.06627 0.02852 885.20971 -393.16443 157.87533 0.00829 0.00000 0.00000 0.00000 + C 7.54433 1.11742 -0.39191 0.00791 -0.01796 -0.00541 -1133.28101 1222.77130 1177.44093 0.01025 0.00000 0.00000 0.00000 + C 0.43454 1.07564 -0.46055 0.01669 0.00742 -0.00568 -106.16242 28.00862 1240.77192 -0.00977 0.00000 0.00000 0.00000 + C 1.69949 0.08233 10.22705 -0.00537 0.03438 -0.00067 798.59176 180.46589 -721.93358 0.00848 0.00000 0.00000 0.00000 + C 4.52070 0.13542 10.45466 -0.02004 -0.05690 -0.01199 1028.65050 -659.07066 -164.31053 0.02018 0.00000 0.00000 0.00000 + C 2.45559 1.31002 10.35991 -0.07417 0.01155 0.00092 736.83521 122.53890 58.21096 -0.01195 0.00000 0.00000 0.00000 + C 3.82999 1.30890 10.44462 0.01404 0.05516 0.00051 -990.73078 -949.72495 714.83575 0.03567 0.00000 0.00000 0.00000 + C 6.87135 2.34794 -0.32702 -0.04581 0.00481 0.00344 -689.48340 -836.32663 -143.24339 0.00297 0.00000 0.00000 0.00000 + C 1.17977 2.31228 -0.48498 -0.01492 -0.01285 0.01504 -1863.68532 962.34974 574.25036 -0.01444 0.00000 0.00000 0.00000 + C 7.55363 3.54400 -0.46551 0.00044 0.02948 0.00878 52.01264 196.15530 -1163.32712 -0.00176 0.00000 0.00000 0.00000 + C 0.45463 3.54656 -0.44355 -0.01398 -0.03910 -0.02237 -525.01982 -259.67466 83.24008 0.01816 0.00000 0.00000 0.00000 + C 1.67301 2.54191 10.38817 0.01202 0.00538 -0.03781 864.66298 539.36139 1431.05418 -0.03243 0.00000 0.00000 0.00000 + C 4.55948 2.55239 10.45797 -0.07337 0.02123 0.00867 784.51205 117.50902 -1138.41019 -0.02301 0.00000 0.00000 0.00000 + C 2.37975 3.78857 10.23851 -0.02192 -0.02767 0.02753 -144.09590 452.27387 -4.59695 0.03415 0.00000 0.00000 0.00000 + C 3.73115 3.81744 10.42003 0.10721 -0.02632 -0.00406 -335.97609 370.73315 -1393.17630 -0.02383 0.00000 0.00000 0.00000 + C 2.53029 -0.14589 -0.23647 0.03867 0.05004 -0.02480 -905.77058 596.15737 -531.70976 -0.02421 0.00000 0.00000 0.00000 + C 5.44751 -0.03927 -0.19779 -0.03900 -0.02341 -0.01669 -1466.04974 -967.80705 -528.35686 -0.01448 0.00000 0.00000 0.00000 + C 3.33257 1.16778 -0.17517 -0.08079 -0.05555 -0.01153 -320.06029 -584.36826 -454.29624 0.00651 0.00000 0.00000 0.00000 + C 4.68674 1.19510 -0.09782 0.07161 -0.01325 -0.00950 -320.24536 -59.70392 -855.41326 0.00937 0.00000 0.00000 0.00000 + C 5.90195 0.12551 10.32472 0.05801 -0.02910 0.02219 66.36564 571.89604 -1580.29725 -0.02200 0.00000 0.00000 0.00000 + C 0.29153 0.11931 10.16593 -0.03995 0.01014 0.00361 1201.96500 -416.30587 1970.52181 -0.02469 0.00000 0.00000 0.00000 + C 6.68128 1.34863 10.41556 -0.04507 -0.03007 -0.01265 126.56329 535.12289 -967.08967 0.01188 0.00000 0.00000 0.00000 + C -0.46928 1.38016 10.26531 0.04642 -0.03335 -0.00245 -233.32441 -79.08259 1152.53001 0.00038 0.00000 0.00000 0.00000 + C 2.59262 2.31874 -0.37474 0.00665 0.04939 0.00619 891.12303 1055.01829 667.38880 0.00195 0.00000 0.00000 0.00000 + C 5.41491 2.43253 -0.16913 0.01125 -0.03266 -0.01964 47.37015 -753.27465 -1234.92797 -0.01298 0.00000 0.00000 0.00000 + C 3.30026 3.62819 -0.32731 -0.03646 -0.05141 0.00763 -670.27321 -744.89831 -1290.06189 0.01831 0.00000 0.00000 0.00000 + C 4.68682 3.62527 -0.30229 0.04383 0.03143 0.02597 383.95929 267.05181 490.14136 0.00780 0.00000 0.00000 0.00000 + C 5.93783 2.53440 10.51461 0.02597 0.03409 -0.02143 287.50970 -36.26993 865.19500 0.02088 0.00000 0.00000 0.00000 + C 0.24240 2.60947 10.22608 0.02443 -0.04193 0.01085 1325.67138 -1054.97497 451.07046 0.01785 0.00000 0.00000 0.00000 + C 6.63976 3.76372 10.32910 -0.01311 0.03825 -0.00610 -79.37292 760.35931 -1086.95153 -0.01571 0.00000 0.00000 0.00000 + C -0.46731 3.79549 10.13297 0.00504 0.03523 0.02272 190.04554 -92.69647 1541.42783 0.00415 0.00000 0.00000 0.00000 +32 +time= 430.000 (fs) Energy= -186.50726 (Hartree) Temperature= 1045.259 (Given Temp.= 689.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83206 -0.11968 -0.41169 0.00160 0.00893 0.01864 168.72466 -63.52977 798.50156 -0.01010 0.00000 0.00000 0.00000 + C 1.14247 -0.19390 -0.48841 0.00124 0.06702 0.02742 1015.17394 -130.47272 285.35552 0.00702 0.00000 0.00000 0.00000 + C 7.53283 1.12943 -0.37985 0.02063 -0.03868 -0.00734 -1149.88852 1200.91028 1206.56834 0.01356 0.00000 0.00000 0.00000 + C 0.43414 1.07624 -0.44784 0.01073 0.00956 -0.00670 -40.28592 60.58175 1271.57159 -0.01437 0.00000 0.00000 0.00000 + C 1.70761 0.08567 10.21948 -0.00989 0.03466 0.00365 811.18029 333.71872 -756.68937 0.00870 0.00000 0.00000 0.00000 + C 4.53060 0.12613 10.45244 -0.03404 -0.04381 -0.01391 989.42886 -928.65251 -222.26545 0.02007 0.00000 0.00000 0.00000 + C 2.46015 1.31179 10.36056 -0.07924 0.01134 0.00139 455.98706 176.75975 64.63488 -0.00759 0.00000 0.00000 0.00000 + C 3.82024 1.30131 10.45211 0.03795 0.05673 -0.00167 -975.14229 -758.57832 748.55410 0.03284 0.00000 0.00000 0.00000 + C 6.86221 2.33941 -0.32837 -0.04036 0.02504 0.00107 -913.51107 -852.94986 -135.04572 0.00682 0.00000 0.00000 0.00000 + C 1.15968 2.32178 -0.47835 0.01005 -0.02404 0.01615 -2009.04414 950.55143 663.15393 -0.01340 0.00000 0.00000 0.00000 + C 7.55419 3.54730 -0.47729 -0.00896 0.02297 0.01403 56.18949 329.38825 -1177.64895 -0.00665 0.00000 0.00000 0.00000 + C 0.44855 3.54219 -0.44363 -0.01095 -0.02493 -0.02242 -607.27280 -436.38077 -7.65130 0.02366 0.00000 0.00000 0.00000 + C 1.68254 2.54777 10.40152 0.00811 -0.00055 -0.04014 953.67141 585.93440 1334.48944 -0.03263 0.00000 0.00000 0.00000 + C 4.56457 2.55451 10.44644 -0.08018 0.01450 0.01172 509.14627 212.40976 -1152.09824 -0.02469 0.00000 0.00000 0.00000 + C 2.37732 3.79212 10.23962 -0.01387 -0.02760 0.02664 -243.06238 355.30989 111.49830 0.03444 0.00000 0.00000 0.00000 + C 3.73218 3.82020 10.40531 0.11081 -0.03130 -0.00169 102.24769 275.88108 -1471.88646 -0.02249 0.00000 0.00000 0.00000 + C 2.52247 -0.13755 -0.24307 0.05178 0.03677 -0.02406 -782.35693 833.96270 -660.04018 -0.01929 0.00000 0.00000 0.00000 + C 5.43055 -0.05037 -0.20401 -0.01761 -0.01311 -0.01516 -1695.60415 -1109.49053 -622.24601 -0.01131 0.00000 0.00000 0.00000 + C 3.32581 1.15933 -0.18040 -0.07528 -0.04196 -0.01093 -675.58687 -844.95554 -523.10831 0.00431 0.00000 0.00000 0.00000 + C 4.68643 1.19392 -0.10715 0.06147 -0.01934 -0.01010 -31.74355 -118.32870 -933.38475 0.00890 0.00000 0.00000 0.00000 + C 5.90510 0.13025 10.30915 0.05876 -0.03003 0.02301 314.47248 474.17511 -1556.37780 -0.01949 0.00000 0.00000 0.00000 + C 0.30239 0.11539 10.18666 -0.04904 0.01168 -0.00007 1086.26009 -391.87304 2072.79301 -0.02300 0.00000 0.00000 0.00000 + C 6.68070 1.35295 10.40493 -0.04238 -0.03121 -0.00899 -58.29543 431.70518 -1063.29685 0.01320 0.00000 0.00000 0.00000 + C -0.46975 1.37793 10.27724 0.05454 -0.03515 -0.00438 -47.46023 -223.50611 1193.05783 0.00028 0.00000 0.00000 0.00000 + C 2.60221 2.33184 -0.36751 -0.01470 0.03372 0.00240 958.59935 1310.33849 723.01058 0.00003 0.00000 0.00000 0.00000 + C 5.41588 2.42328 -0.18286 0.00641 -0.02481 -0.01584 97.00837 -924.55497 -1372.52272 -0.01222 0.00000 0.00000 0.00000 + C 3.29173 3.61823 -0.34046 -0.02265 -0.03436 0.01312 -853.95769 -995.07344 -1314.83804 0.01511 0.00000 0.00000 0.00000 + C 4.69269 3.62939 -0.29607 0.02627 0.01716 0.02006 586.16663 411.65327 621.51903 0.00793 0.00000 0.00000 0.00000 + C 5.94193 2.53547 10.52274 0.02268 0.03999 -0.02751 409.96958 106.20040 812.83708 0.01885 0.00000 0.00000 0.00000 + C 0.25727 2.59668 10.23125 0.01018 -0.02626 0.01360 1487.48069 -1278.78387 516.81135 0.01535 0.00000 0.00000 0.00000 + C 6.63838 3.77328 10.31750 -0.00828 0.03013 -0.00147 -138.25794 955.56806 -1160.78285 -0.01531 0.00000 0.00000 0.00000 + C -0.46511 3.79601 10.15002 0.01402 0.02694 0.01961 219.76301 52.08161 1705.52645 0.00148 0.00000 0.00000 0.00000 +32 +time= 431.000 (fs) Energy= -186.51012 (Hartree) Temperature= 1164.903 (Given Temp.= 689.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83388 -0.11996 -0.40259 -0.00839 0.00987 0.01617 182.36236 -28.46061 909.67108 -0.01420 0.00000 0.00000 0.00000 + C 1.15309 -0.19243 -0.48428 -0.02090 0.06376 0.02572 1061.82003 146.97455 412.66113 0.00533 0.00000 0.00000 0.00000 + C 7.52173 1.14030 -0.36760 0.03248 -0.05788 -0.00887 -1109.68962 1086.69168 1224.76699 0.01606 0.00000 0.00000 0.00000 + C 0.43418 1.07728 -0.43489 0.00446 0.01152 -0.00758 3.37954 103.39527 1295.11850 -0.01859 0.00000 0.00000 0.00000 + C 1.71563 0.09061 10.21176 -0.01508 0.03208 0.00812 802.53798 493.52638 -772.15238 0.00830 0.00000 0.00000 0.00000 + C 4.53946 0.11462 10.44954 -0.04432 -0.02780 -0.01565 886.14943 -1151.32644 -290.01249 0.01901 0.00000 0.00000 0.00000 + C 2.46155 1.31411 10.36129 -0.07894 0.01113 0.00186 140.29830 231.82584 73.11398 -0.00274 0.00000 0.00000 0.00000 + C 3.81169 1.29581 10.45983 0.05772 0.05457 -0.00424 -854.75146 -550.14863 772.01458 0.02851 0.00000 0.00000 0.00000 + C 6.85100 2.33159 -0.32973 -0.03260 0.04380 -0.00179 -1120.99973 -782.09045 -136.05484 0.01078 0.00000 0.00000 0.00000 + C 1.13920 2.33066 -0.47077 0.03314 -0.03493 0.01668 -2048.50028 887.86070 758.29693 -0.01130 0.00000 0.00000 0.00000 + C 7.55439 3.55169 -0.48895 -0.01860 0.01615 0.01920 20.72039 439.73317 -1166.48904 -0.01125 0.00000 0.00000 0.00000 + C 0.44177 3.53660 -0.44465 -0.00693 -0.00651 -0.02190 -678.21232 -559.33310 -102.55027 0.02816 0.00000 0.00000 0.00000 + C 1.69281 2.55384 10.41371 0.00308 -0.00652 -0.04169 1026.78416 607.48965 1219.53176 -0.03081 0.00000 0.00000 0.00000 + C 4.56648 2.55734 10.43495 -0.08016 0.00799 0.01500 191.65015 282.22362 -1149.61216 -0.02502 0.00000 0.00000 0.00000 + C 2.37420 3.79466 10.24191 -0.00196 -0.02477 0.02543 -311.44045 253.33676 228.41197 0.03286 0.00000 0.00000 0.00000 + C 3.73791 3.82175 10.38992 0.10617 -0.03577 0.00030 573.90398 155.08611 -1539.04245 -0.02035 0.00000 0.00000 0.00000 + C 2.51651 -0.12732 -0.25095 0.06298 0.02204 -0.02298 -595.76450 1023.09068 -788.47803 -0.01312 0.00000 0.00000 0.00000 + C 5.41216 -0.06247 -0.21113 0.00633 0.00034 -0.01298 -1838.97724 -1210.00531 -711.58134 -0.00643 0.00000 0.00000 0.00000 + C 3.31561 1.14877 -0.18631 -0.06253 -0.02514 -0.00996 -1020.68180 -1056.42946 -590.55868 0.00029 0.00000 0.00000 0.00000 + C 4.68869 1.19187 -0.11730 0.04429 -0.02584 -0.01087 226.32726 -204.76015 -1014.07748 0.00708 0.00000 0.00000 0.00000 + C 5.91085 0.13392 10.29393 0.05452 -0.02952 0.02383 575.21837 366.81123 -1522.73832 -0.01565 0.00000 0.00000 0.00000 + C 0.31163 0.11181 10.20823 -0.05551 0.01252 -0.00375 923.67656 -358.55883 2156.93513 -0.01988 0.00000 0.00000 0.00000 + C 6.67831 1.35612 10.39348 -0.03549 -0.03015 -0.00535 -239.44041 317.63109 -1144.56134 0.01368 0.00000 0.00000 0.00000 + C -0.46794 1.37412 10.28947 0.05801 -0.03565 -0.00597 180.72995 -380.92447 1223.19733 0.00024 0.00000 0.00000 0.00000 + C 2.61156 2.34690 -0.35989 -0.03544 0.01237 -0.00085 935.67810 1506.00170 762.59141 -0.00054 0.00000 0.00000 0.00000 + C 5.41716 2.41261 -0.19781 0.00078 -0.01508 -0.01160 128.04035 -1066.91265 -1495.32139 -0.01103 0.00000 0.00000 0.00000 + C 3.28188 3.60643 -0.35359 -0.00503 -0.01257 0.01870 -984.29420 -1180.56366 -1313.09336 0.01148 0.00000 0.00000 0.00000 + C 4.69990 3.63440 -0.28876 0.00562 -0.00191 0.01318 720.91826 500.83065 731.44284 0.00727 0.00000 0.00000 0.00000 + C 5.94715 2.53826 10.53004 0.01599 0.04388 -0.03364 522.40258 279.22209 729.89609 0.01518 0.00000 0.00000 0.00000 + C 0.27319 2.58226 10.23720 -0.00468 -0.00952 0.01620 1591.07773 -1441.70450 595.23588 0.01247 0.00000 0.00000 0.00000 + C 6.63659 3.78450 10.30535 -0.00110 0.02008 0.00338 -178.80335 1121.63111 -1214.31330 -0.01393 0.00000 0.00000 0.00000 + C -0.46223 3.79769 10.16860 0.02188 0.01751 0.01602 287.87987 167.85596 1857.75129 -0.00187 0.00000 0.00000 0.00000 +32 +time= 432.000 (fs) Energy= -186.50791 (Hartree) Temperature= 1254.336 (Given Temp.= 689.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83542 -0.11984 -0.39249 -0.01692 0.01012 0.01295 153.69579 12.06739 1010.67350 -0.01783 0.00000 0.00000 0.00000 + C 1.16322 -0.18822 -0.47892 -0.04272 0.05747 0.02354 1012.31742 420.66421 535.85443 0.00311 0.00000 0.00000 0.00000 + C 7.51160 1.14912 -0.35528 0.04214 -0.07309 -0.00995 -1013.13113 882.39411 1231.77205 0.01729 0.00000 0.00000 0.00000 + C 0.43440 1.07883 -0.42179 -0.00176 0.01284 -0.00824 22.29407 155.63921 1310.07892 -0.02205 0.00000 0.00000 0.00000 + C 1.72331 0.09707 10.20410 -0.02084 0.02634 0.01283 768.15131 646.41852 -765.95253 0.00743 0.00000 0.00000 0.00000 + C 4.54677 0.10152 10.44588 -0.04927 -0.00998 -0.01716 731.67850 -1310.03338 -366.39250 0.01717 0.00000 0.00000 0.00000 + C 2.45969 1.31698 10.36213 -0.07213 0.01082 0.00244 -186.86995 287.05498 83.59303 0.00224 0.00000 0.00000 0.00000 + C 3.80526 1.29241 10.46765 0.07082 0.04992 -0.00733 -642.70613 -340.38455 782.08186 0.02273 0.00000 0.00000 0.00000 + C 6.83801 2.32533 -0.33122 -0.02201 0.05851 -0.00498 -1298.76183 -626.04249 -148.52770 0.01450 0.00000 0.00000 0.00000 + C 1.11936 2.33839 -0.46221 0.05341 -0.04455 0.01671 -1983.13101 772.96845 855.95830 -0.00857 0.00000 0.00000 0.00000 + C 7.55383 3.55693 -0.50023 -0.02765 0.00972 0.02408 -56.81463 523.63277 -1127.92486 -0.01515 0.00000 0.00000 0.00000 + C 0.43445 3.53053 -0.44664 -0.00257 0.01392 -0.02082 -731.90930 -606.98696 -198.47711 0.03140 0.00000 0.00000 0.00000 + C 1.70358 2.55986 10.42459 -0.00301 -0.01226 -0.04248 1076.93633 602.04652 1088.16817 -0.02708 0.00000 0.00000 0.00000 + C 4.56510 2.56060 10.42367 -0.07341 0.00163 0.01840 -138.81843 326.07568 -1128.09738 -0.02411 0.00000 0.00000 0.00000 + C 2.37089 3.79624 10.24534 0.01273 -0.01917 0.02365 -330.92545 158.23389 343.70692 0.02955 0.00000 0.00000 0.00000 + C 3.74833 3.82185 10.37399 0.09351 -0.03958 0.00203 1041.60567 10.11337 -1593.52858 -0.01728 0.00000 0.00000 0.00000 + C 2.51299 -0.11579 -0.26009 0.07043 0.00612 -0.02172 -352.19748 1152.90217 -913.77788 -0.00623 0.00000 0.00000 0.00000 + C 5.39337 -0.07499 -0.21905 0.03130 0.01663 -0.01018 -1878.87018 -1252.37687 -791.98944 -0.00013 0.00000 0.00000 0.00000 + C 3.30240 1.13676 -0.19285 -0.04378 -0.00562 -0.00858 -1320.83149 -1200.50829 -653.88509 -0.00482 0.00000 0.00000 0.00000 + C 4.69290 1.18866 -0.12826 0.02248 -0.03220 -0.01162 420.97769 -320.95690 -1096.55128 0.00392 0.00000 0.00000 0.00000 + C 5.91911 0.13647 10.27915 0.04505 -0.02743 0.02466 825.56648 255.82469 -1477.55717 -0.01071 0.00000 0.00000 0.00000 + C 0.31886 0.10862 10.23042 -0.05864 0.01271 -0.00728 723.48647 -318.86297 2219.23752 -0.01554 0.00000 0.00000 0.00000 + C 6.67433 1.35815 10.38140 -0.02481 -0.02678 -0.00167 -397.46144 202.20885 -1208.54547 0.01315 0.00000 0.00000 0.00000 + C -0.46363 1.36867 10.30189 0.05657 -0.03466 -0.00733 431.48288 -544.78953 1242.32607 0.00026 0.00000 0.00000 0.00000 + C 2.61977 2.36303 -0.35202 -0.05542 -0.01420 -0.00349 820.39771 1612.58042 786.60231 0.00012 0.00000 0.00000 0.00000 + C 5.41852 2.40092 -0.21379 -0.00584 -0.00415 -0.00708 135.98487 -1169.03098 -1598.30464 -0.00945 0.00000 0.00000 0.00000 + C 3.27147 3.59367 -0.36641 0.01495 0.01332 0.02389 -1041.05503 -1276.21006 -1281.92227 0.00792 0.00000 0.00000 0.00000 + C 4.70760 3.63951 -0.28063 -0.01633 -0.02485 0.00567 770.68354 510.92920 813.38840 0.00595 0.00000 0.00000 0.00000 + C 5.95324 2.54300 10.53618 0.00666 0.04531 -0.03982 608.65277 474.02652 614.68455 0.01011 0.00000 0.00000 0.00000 + C 0.28948 2.56692 10.24405 -0.01905 0.00707 0.01858 1629.00882 -1533.97254 684.97266 0.00947 0.00000 0.00000 0.00000 + C 6.63469 3.79696 10.29291 0.00822 0.00825 0.00832 -189.86424 1246.75538 -1244.07249 -0.01172 0.00000 0.00000 0.00000 + C -0.45833 3.80016 10.18852 0.02757 0.00785 0.01203 390.42739 247.61920 1992.40769 -0.00567 0.00000 0.00000 0.00000 +32 +time= 433.000 (fs) Energy= -186.49996 (Hartree) Temperature= 1298.573 (Given Temp.= 688.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83629 -0.11929 -0.38153 -0.02354 0.00964 0.00911 87.42458 54.92633 1096.18554 -0.02050 0.00000 0.00000 0.00000 + C 1.17186 -0.18147 -0.47241 -0.06169 0.04928 0.02114 864.20199 674.91649 651.18958 0.00018 0.00000 0.00000 0.00000 + C 7.50293 1.15515 -0.34300 0.04843 -0.08213 -0.01063 -867.41640 602.71663 1227.94670 0.01690 0.00000 0.00000 0.00000 + C 0.43455 1.08098 -0.40863 -0.00758 0.01308 -0.00864 15.63165 214.32156 1315.87065 -0.02421 0.00000 0.00000 0.00000 + C 1.73036 0.10484 10.19674 -0.02685 0.01761 0.01762 704.39779 776.94059 -735.71676 0.00618 0.00000 0.00000 0.00000 + C 4.55225 0.08760 10.44138 -0.04821 0.00881 -0.01841 547.42505 -1392.31208 -449.72578 0.01472 0.00000 0.00000 0.00000 + C 2.45473 1.32039 10.36309 -0.05852 0.01041 0.00333 -495.40120 341.33361 96.42521 0.00704 0.00000 0.00000 0.00000 + C 3.80161 1.29099 10.47540 0.07592 0.04365 -0.01095 -365.15773 -141.30840 775.42171 0.01551 0.00000 0.00000 0.00000 + C 6.82370 2.32133 -0.33296 -0.00803 0.06709 -0.00822 -1431.15721 -399.71966 -174.02280 0.01758 0.00000 0.00000 0.00000 + C 1.10116 2.34449 -0.45268 0.07013 -0.05162 0.01625 -1820.00300 609.73718 952.47942 -0.00564 0.00000 0.00000 0.00000 + C 7.55208 3.56274 -0.51085 -0.03542 0.00394 0.02857 -174.61334 580.56128 -1061.58898 -0.01811 0.00000 0.00000 0.00000 + C 0.42680 3.52486 -0.44956 0.00168 0.03383 -0.01926 -765.23223 -567.26355 -292.01876 0.03326 0.00000 0.00000 0.00000 + C 1.71455 2.56555 10.43403 -0.00989 -0.01743 -0.04240 1097.51871 569.11050 943.38282 -0.02163 0.00000 0.00000 0.00000 + C 4.56058 2.56403 10.41281 -0.06068 -0.00480 0.02177 -451.25216 342.96133 -1085.61174 -0.02197 0.00000 0.00000 0.00000 + C 2.36802 3.79707 10.24988 0.02845 -0.01116 0.02110 -287.64916 82.64397 453.58729 0.02475 0.00000 0.00000 0.00000 + C 3.76299 3.82029 10.35765 0.07388 -0.04231 0.00365 1466.34836 -155.75985 -1634.14692 -0.01314 0.00000 0.00000 0.00000 + C 2.51231 -0.10365 -0.27042 0.07225 -0.01081 -0.02048 -67.30823 1214.14507 -1033.13740 0.00082 0.00000 0.00000 0.00000 + C 5.37532 -0.08720 -0.22764 0.05542 0.03451 -0.00704 -1805.33933 -1221.15433 -859.16384 0.00709 0.00000 0.00000 0.00000 + C 3.28695 1.12415 -0.19995 -0.02089 0.01596 -0.00691 -1545.31455 -1261.11077 -710.07912 -0.01004 0.00000 0.00000 0.00000 + C 4.69818 1.18400 -0.14005 -0.00088 -0.03749 -0.01222 528.37838 -466.01944 -1179.14062 -0.00033 0.00000 0.00000 0.00000 + C 5.92951 0.13796 10.26495 0.03095 -0.02383 0.02547 1040.19853 148.56679 -1419.56060 -0.00488 0.00000 0.00000 0.00000 + C 0.32386 0.10587 10.25299 -0.05811 0.01229 -0.01070 499.64777 -275.31745 2257.06966 -0.01013 0.00000 0.00000 0.00000 + C 6.66919 1.35911 10.36887 -0.01133 -0.02105 0.00214 -513.82203 95.98919 -1252.82782 0.01154 0.00000 0.00000 0.00000 + C -0.45681 1.36160 10.31439 0.05050 -0.03198 -0.00855 682.32961 -707.11596 1249.82306 0.00035 0.00000 0.00000 0.00000 + C 2.62590 2.37905 -0.34406 -0.07434 -0.04429 -0.00542 613.07806 1602.66742 796.18684 0.00152 0.00000 0.00000 0.00000 + C 5.41968 2.38870 -0.23056 -0.01354 0.00703 -0.00243 115.72342 -1222.47612 -1677.30195 -0.00742 0.00000 0.00000 0.00000 + C 3.26137 3.58107 -0.37862 0.03556 0.04162 0.02825 -1010.32767 -1259.64329 -1221.12575 0.00473 0.00000 0.00000 0.00000 + C 4.71486 3.64373 -0.27200 -0.03761 -0.04966 -0.00210 725.92120 422.32910 862.24299 0.00417 0.00000 0.00000 0.00000 + C 5.95979 2.54979 10.54085 -0.00394 0.04379 -0.04583 655.39799 678.84667 466.45671 0.00397 0.00000 0.00000 0.00000 + C 0.30547 2.55141 10.25189 -0.03185 0.02251 0.02066 1599.29870 -1551.55837 784.08564 0.00638 0.00000 0.00000 0.00000 + C 6.63308 3.81016 10.28044 0.01926 -0.00506 0.01324 -161.16213 1319.82817 -1247.49985 -0.00881 0.00000 0.00000 0.00000 + C -0.45315 3.80305 10.20957 0.03045 -0.00146 0.00786 518.23460 288.21741 2104.31487 -0.00989 0.00000 0.00000 0.00000 +32 +time= 434.000 (fs) Energy= -186.48728 (Hartree) Temperature= 1293.523 (Given Temp.= 688.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83621 -0.11833 -0.36991 -0.02817 0.00857 0.00484 -8.93866 96.64674 1161.79404 -0.02183 0.00000 0.00000 0.00000 + C 1.17813 -0.17249 -0.46485 -0.07546 0.03991 0.01875 627.62067 898.13562 756.02267 -0.00350 0.00000 0.00000 0.00000 + C 7.49607 1.15789 -0.33086 0.05055 -0.08359 -0.01107 -686.39597 273.99540 1214.20178 0.01477 0.00000 0.00000 0.00000 + C 0.43440 1.08372 -0.39550 -0.01277 0.01204 -0.00870 -15.69330 274.46354 1312.67288 -0.02447 0.00000 0.00000 0.00000 + C 1.73645 0.11354 10.18994 -0.03265 0.00642 0.02247 609.64271 870.11682 -680.38895 0.00460 0.00000 0.00000 0.00000 + C 4.55584 0.07369 10.43600 -0.04157 0.02774 -0.01937 359.30601 -1390.30082 -538.05819 0.01176 0.00000 0.00000 0.00000 + C 2.44720 1.32432 10.36422 -0.03906 0.00977 0.00447 -752.79812 393.48520 112.79741 0.01141 0.00000 0.00000 0.00000 + C 3.80105 1.29137 10.48289 0.07311 0.03637 -0.01501 -56.49233 37.88999 749.00301 0.00709 0.00000 0.00000 0.00000 + C 6.80870 2.32004 -0.33508 0.00924 0.06849 -0.01118 -1500.62527 -128.86820 -212.80986 0.01963 0.00000 0.00000 0.00000 + C 1.08544 2.34858 -0.44224 0.08260 -0.05459 0.01535 -1572.01341 408.92918 1044.35285 -0.00287 0.00000 0.00000 0.00000 + C 7.54881 3.56885 -0.52053 -0.04112 -0.00116 0.03246 -327.27680 611.60097 -968.56893 -0.01998 0.00000 0.00000 0.00000 + C 0.41903 3.52046 -0.45336 0.00558 0.05074 -0.01722 -777.37106 -439.86966 -379.95243 0.03360 0.00000 0.00000 0.00000 + C 1.72539 2.57066 10.44192 -0.01731 -0.02151 -0.04152 1083.59554 510.38535 789.49996 -0.01484 0.00000 0.00000 0.00000 + C 4.55342 2.56734 10.40259 -0.04314 -0.01149 0.02485 -716.58853 331.43977 -1021.65363 -0.01854 0.00000 0.00000 0.00000 + C 2.36626 3.79745 10.25541 0.04332 -0.00162 0.01775 -175.73441 38.00084 553.27786 0.01875 0.00000 0.00000 0.00000 + C 3.78112 3.81692 10.34105 0.04894 -0.04329 0.00539 1812.36560 -336.79374 -1659.78228 -0.00785 0.00000 0.00000 0.00000 + C 2.51465 -0.09166 -0.28187 0.06699 -0.02872 -0.01944 233.48043 1199.32698 -1144.76472 0.00751 0.00000 0.00000 0.00000 + C 5.35913 -0.09828 -0.23674 0.07636 0.05128 -0.00385 -1618.56896 -1107.26127 -910.16011 0.01441 0.00000 0.00000 0.00000 + C 3.27023 1.11189 -0.20752 0.00401 0.03852 -0.00505 -1671.45547 -1225.90474 -756.80137 -0.01430 0.00000 0.00000 0.00000 + C 4.70356 1.17766 -0.15265 -0.02299 -0.04079 -0.01250 537.92723 -634.61764 -1259.84997 -0.00518 0.00000 0.00000 0.00000 + C 5.94147 0.13849 10.25147 0.01342 -0.01872 0.02621 1195.82738 52.52950 -1348.47750 0.00157 0.00000 0.00000 0.00000 + C 0.32655 0.10356 10.27568 -0.05378 0.01115 -0.01420 268.90399 -230.77277 2268.81516 -0.00389 0.00000 0.00000 0.00000 + C 6.66345 1.35921 10.35612 0.00345 -0.01328 0.00625 -574.12133 10.26537 -1275.25362 0.00884 0.00000 0.00000 0.00000 + C -0.44770 1.35301 10.32684 0.04059 -0.02734 -0.00971 910.84966 -858.68838 1245.35966 0.00054 0.00000 0.00000 0.00000 + C 2.62907 2.39363 -0.33613 -0.09108 -0.07424 -0.00648 317.21364 1457.39582 793.46272 0.00304 0.00000 0.00000 0.00000 + C 5.42030 2.37646 -0.24786 -0.02220 0.01737 0.00228 61.95597 -1223.68962 -1729.48131 -0.00481 0.00000 0.00000 0.00000 + C 3.25250 3.56990 -0.38996 0.05454 0.06899 0.03146 -886.75711 -1116.95970 -1133.46008 0.00212 0.00000 0.00000 0.00000 + C 4.72073 3.64598 -0.26325 -0.05612 -0.07286 -0.00962 586.66423 225.02830 875.07156 0.00187 0.00000 0.00000 0.00000 + C 5.96634 2.55858 10.54371 -0.01428 0.03917 -0.05149 655.34657 879.18866 286.27635 -0.00292 0.00000 0.00000 0.00000 + C 0.32053 2.53645 10.26079 -0.04254 0.03620 0.02229 1506.02862 -1496.17169 890.23437 0.00328 0.00000 0.00000 0.00000 + C 6.63223 3.82348 10.26820 0.03118 -0.01934 0.01816 -84.58555 1331.73006 -1223.30847 -0.00536 0.00000 0.00000 0.00000 + C -0.44656 3.80594 10.23147 0.03036 -0.01013 0.00356 658.68804 289.34412 2189.92916 -0.01444 0.00000 0.00000 0.00000 +32 +time= 435.000 (fs) Energy= -186.47252 (Hartree) Temperature= 1249.413 (Given Temp.= 688.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83494 -0.11698 -0.35786 -0.03102 0.00719 0.00032 -126.70193 134.29534 1204.43640 -0.02150 0.00000 0.00000 0.00000 + C 1.18138 -0.16167 -0.45636 -0.08252 0.02982 0.01642 324.74656 1082.11096 848.88409 -0.00775 0.00000 0.00000 0.00000 + C 7.49118 1.15719 -0.31895 0.04852 -0.07743 -0.01146 -488.64228 -69.64915 1191.45451 0.01111 0.00000 0.00000 0.00000 + C 0.43370 1.08702 -0.38248 -0.01718 0.00973 -0.00845 -69.30171 330.03992 1301.71156 -0.02240 0.00000 0.00000 0.00000 + C 1.74130 0.12268 10.18394 -0.03762 -0.00622 0.02739 485.12096 913.72570 -599.74525 0.00272 0.00000 0.00000 0.00000 + C 4.55777 0.06068 10.42971 -0.03069 0.04586 -0.01999 192.72178 -1301.41325 -629.32339 0.00842 0.00000 0.00000 0.00000 + C 2.43790 1.32874 10.36556 -0.01585 0.00859 0.00574 -930.40874 441.85712 133.62504 0.01533 0.00000 0.00000 0.00000 + C 3.80352 1.29328 10.48990 0.06384 0.02841 -0.01932 247.61956 190.42743 700.82037 -0.00212 0.00000 0.00000 0.00000 + C 6.79379 2.32159 -0.33772 0.02871 0.06311 -0.01352 -1491.06335 154.54127 -263.61697 0.02040 0.00000 0.00000 0.00000 + C 1.07287 2.35047 -0.43096 0.09046 -0.05236 0.01402 -1257.59198 188.94359 1128.62409 -0.00048 0.00000 0.00000 0.00000 + C 7.54375 3.57504 -0.52905 -0.04417 -0.00570 0.03572 -505.27209 618.55956 -851.82508 -0.02063 0.00000 0.00000 0.00000 + C 0.41134 3.51809 -0.45795 0.00925 0.06268 -0.01472 -769.12462 -236.57056 -459.21324 0.03213 0.00000 0.00000 0.00000 + C 1.73571 2.57496 10.44824 -0.02468 -0.02391 -0.04000 1032.28238 430.46943 631.40903 -0.00725 0.00000 0.00000 0.00000 + C 4.54431 2.57024 10.39322 -0.02222 -0.01866 0.02740 -910.55647 289.89180 -937.68693 -0.01382 0.00000 0.00000 0.00000 + C 2.36628 3.79777 10.26179 0.05564 0.00818 0.01368 1.70056 31.95583 638.06287 0.01182 0.00000 0.00000 0.00000 + C 3.80163 3.81168 10.32435 0.02068 -0.04170 0.00735 2051.71175 -524.02403 -1669.38153 -0.00159 0.00000 0.00000 0.00000 + C 2.51982 -0.08063 -0.29435 0.05435 -0.04715 -0.01861 517.63326 1102.62248 -1248.08553 0.01359 0.00000 0.00000 0.00000 + C 5.34582 -0.10742 -0.24618 0.09198 0.06335 -0.00093 -1331.11715 -914.61269 -943.84757 0.02079 0.00000 0.00000 0.00000 + C 3.25336 1.10100 -0.21544 0.02890 0.06080 -0.00310 -1687.03886 -1088.81327 -792.54560 -0.01660 0.00000 0.00000 0.00000 + C 4.70809 1.16948 -0.16601 -0.04158 -0.04123 -0.01247 452.36533 -817.17106 -1336.42291 -0.00997 0.00000 0.00000 0.00000 + C 5.95422 0.13824 10.23882 -0.00562 -0.01226 0.02675 1275.00035 -24.60740 -1265.15938 0.00832 0.00000 0.00000 0.00000 + C 0.32705 0.10167 10.29821 -0.04592 0.00919 -0.01777 49.61271 -188.69526 2253.38622 0.00281 0.00000 0.00000 0.00000 + C 6.65774 1.35876 10.34338 0.01807 -0.00413 0.01060 -570.81123 -44.99184 -1273.85251 0.00514 0.00000 0.00000 0.00000 + C -0.43672 1.34312 10.33913 0.02783 -0.02058 -0.01085 1097.90775 -989.45164 1228.90801 0.00081 0.00000 0.00000 0.00000 + C 2.62850 2.40538 -0.32831 -0.10370 -0.09910 -0.00694 -56.85975 1175.64257 781.72974 0.00385 0.00000 0.00000 0.00000 + C 5.42001 2.36471 -0.26539 -0.03134 0.02581 0.00699 -29.53918 -1174.83522 -1753.42714 -0.00150 0.00000 0.00000 0.00000 + C 3.24574 3.56140 -0.40020 0.06929 0.09073 0.03349 -676.23556 -850.55671 -1024.06282 -0.00004 0.00000 0.00000 0.00000 + C 4.72437 3.64523 -0.25473 -0.06991 -0.09031 -0.01661 363.73527 -74.77579 851.83221 -0.00101 0.00000 0.00000 0.00000 + C 5.97243 2.56918 10.54448 -0.02314 0.03159 -0.05643 608.40209 1059.69648 76.86861 -0.01015 0.00000 0.00000 0.00000 + C 0.33410 2.52271 10.27080 -0.05067 0.04775 0.02346 1357.59413 -1373.99068 1000.48719 0.00027 0.00000 0.00000 0.00000 + C 6.63267 3.83625 10.25649 0.04297 -0.03393 0.02298 43.92294 1276.73097 -1171.15696 -0.00169 0.00000 0.00000 0.00000 + C -0.43858 3.80847 10.25394 0.02747 -0.01807 -0.00087 798.18753 252.64810 2247.11288 -0.01903 0.00000 0.00000 0.00000 +32 +time= 436.000 (fs) Energy= -186.45927 (Hartree) Temperature= 1188.378 (Given Temp.= 687.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.83236 -0.11532 -0.34564 -0.03248 0.00566 -0.00422 -257.64583 166.09505 1222.64836 -0.01938 0.00000 0.00000 0.00000 + C 1.18124 -0.14945 -0.44707 -0.08246 0.01916 0.01404 -14.26688 1221.48692 929.15868 -0.01221 0.00000 0.00000 0.00000 + C 7.48824 1.15326 -0.30734 0.04303 -0.06486 -0.01202 -293.49929 -393.02825 1160.42356 0.00638 0.00000 0.00000 0.00000 + C 0.43229 1.09077 -0.36964 -0.02067 0.00637 -0.00791 -141.82161 375.16503 1284.79337 -0.01795 0.00000 0.00000 0.00000 + C 1.74466 0.13169 10.17900 -0.04112 -0.01905 0.03224 335.27516 900.64991 -494.16455 0.00041 0.00000 0.00000 0.00000 + C 4.55845 0.04939 10.42249 -0.01746 0.06191 -0.02030 67.62254 -1128.76006 -721.42672 0.00482 0.00000 0.00000 0.00000 + C 2.42780 1.33358 10.36715 0.00844 0.00661 0.00690 -1009.50302 483.83279 159.35012 0.01880 0.00000 0.00000 0.00000 + C 3.80869 1.29639 10.49620 0.05020 0.01993 -0.02358 516.87765 311.37397 630.19914 -0.01144 0.00000 0.00000 0.00000 + C 6.77986 2.32578 -0.34096 0.04809 0.05238 -0.01496 -1392.49503 419.45413 -323.65653 0.01977 0.00000 0.00000 0.00000 + C 1.06388 2.35020 -0.41893 0.09355 -0.04441 0.01214 -898.64085 -26.41006 1202.82332 0.00153 0.00000 0.00000 0.00000 + C 7.53679 3.58107 -0.53620 -0.04411 -0.00985 0.03830 -696.29160 603.49929 -715.08361 -0.02003 0.00000 0.00000 0.00000 + C 0.40392 3.51830 -0.46322 0.01277 0.06859 -0.01175 -741.43981 21.06932 -526.98371 0.02871 0.00000 0.00000 0.00000 + C 1.74515 2.57833 10.45297 -0.03142 -0.02403 -0.03793 943.99712 336.95349 473.69165 0.00055 0.00000 0.00000 0.00000 + C 4.53415 2.57240 10.38485 0.00074 -0.02627 0.02923 -1015.85998 216.28768 -836.82224 -0.00797 0.00000 0.00000 0.00000 + C 2.36861 3.79843 10.26883 0.06421 0.01678 0.00914 233.37205 66.45858 703.94380 0.00430 0.00000 0.00000 0.00000 + C 3.82330 3.80463 10.30773 -0.00875 -0.03654 0.00955 2166.62124 -705.00557 -1662.25780 0.00524 0.00000 0.00000 0.00000 + C 2.52734 -0.07142 -0.30778 0.03565 -0.06492 -0.01777 751.19801 921.78483 -1343.14258 0.01898 0.00000 0.00000 0.00000 + C 5.33615 -0.11406 -0.25579 0.10053 0.06732 0.00177 -966.86975 -663.71695 -961.03342 0.02527 0.00000 0.00000 0.00000 + C 3.23746 1.09249 -0.22361 0.05165 0.08104 -0.00122 -1590.42435 -850.98270 -816.63623 -0.01629 0.00000 0.00000 0.00000 + C 4.71094 1.15948 -0.18009 -0.05543 -0.03818 -0.01212 285.59312 -1000.33789 -1407.13642 -0.01395 0.00000 0.00000 0.00000 + C 5.96691 0.13748 10.22710 -0.02422 -0.00494 0.02707 1269.49714 -75.98520 -1171.57894 0.01498 0.00000 0.00000 0.00000 + C 0.32564 0.10014 10.32032 -0.03501 0.00623 -0.02118 -140.90917 -153.09979 2211.02551 0.00970 0.00000 0.00000 0.00000 + C 6.65271 1.35813 10.33090 0.03122 0.00553 0.01514 -503.59066 -62.80302 -1247.66629 0.00067 0.00000 0.00000 0.00000 + C -0.42443 1.33223 10.35114 0.01323 -0.01149 -0.01201 1229.18040 -1089.04986 1200.95125 0.00115 0.00000 0.00000 0.00000 + C 2.62361 2.41318 -0.32067 -0.10996 -0.11368 -0.00732 -489.44898 779.53856 763.76488 0.00312 0.00000 0.00000 0.00000 + C 5.41840 2.35388 -0.28288 -0.03996 0.03156 0.01157 -160.47194 -1083.87745 -1748.98255 0.00238 0.00000 0.00000 0.00000 + C 3.24177 3.55655 -0.40919 0.07721 0.10194 0.03477 -397.27330 -484.73896 -899.03281 -0.00210 0.00000 0.00000 0.00000 + C 4.72514 3.64071 -0.24679 -0.07741 -0.09823 -0.02296 77.75117 -451.83871 794.60416 -0.00424 0.00000 0.00000 0.00000 + C 5.97763 2.58124 10.54291 -0.02959 0.02150 -0.06046 520.59204 1206.10142 -157.05337 -0.01726 0.00000 0.00000 0.00000 + C 0.34576 2.51076 10.28192 -0.05612 0.05687 0.02413 1165.66990 -1194.48990 1112.19410 -0.00254 0.00000 0.00000 0.00000 + C 6.63490 3.84778 10.24557 0.05351 -0.04772 0.02757 223.43643 1153.39484 -1091.95642 0.00191 0.00000 0.00000 0.00000 + C -0.42934 3.81028 10.27669 0.02223 -0.02526 -0.00543 923.76808 180.97855 2275.04233 -0.02333 0.00000 0.00000 0.00000 +32 +time= 437.000 (fs) Energy= -186.45066 (Hartree) Temperature= 1135.996 (Given Temp.= 687.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.82841 -0.11341 -0.33347 -0.03284 0.00414 -0.00868 -394.97024 191.14837 1216.45827 -0.01558 0.00000 0.00000 0.00000 + C 1.17767 -0.13633 -0.43711 -0.07600 0.00781 0.01133 -356.91466 1312.47033 996.06667 -0.01623 0.00000 0.00000 0.00000 + C 7.48707 1.14660 -0.29613 0.03527 -0.04791 -0.01280 -117.51189 -666.11885 1121.25617 0.00125 0.00000 0.00000 0.00000 + C 0.43000 1.09482 -0.35700 -0.02316 0.00254 -0.00715 -229.00157 405.13440 1263.85990 -0.01148 0.00000 0.00000 0.00000 + C 1.74633 0.13998 10.17535 -0.04249 -0.03068 0.03695 167.56722 829.93186 -364.91625 -0.00249 0.00000 0.00000 0.00000 + C 4.55840 0.04057 10.41437 -0.00385 0.07451 -0.02034 -4.27289 -882.09999 -812.52735 0.00113 0.00000 0.00000 0.00000 + C 2.41797 1.33874 10.36904 0.03122 0.00360 0.00766 -983.85114 515.79489 189.44912 0.02174 0.00000 0.00000 0.00000 + C 3.81600 1.30036 10.50158 0.03445 0.01108 -0.02747 730.21719 397.07588 538.05563 -0.02006 0.00000 0.00000 0.00000 + C 6.76780 2.33219 -0.34485 0.06453 0.03837 -0.01535 -1205.72462 640.94402 -388.84806 0.01783 0.00000 0.00000 0.00000 + C 1.05870 2.34809 -0.40628 0.09199 -0.03138 0.00971 -518.45653 -211.13392 1264.42348 0.00325 0.00000 0.00000 0.00000 + C 7.52793 3.58676 -0.54183 -0.04067 -0.01358 0.04026 -886.00772 568.22834 -562.70047 -0.01833 0.00000 0.00000 0.00000 + C 0.39697 3.52137 -0.46903 0.01599 0.06847 -0.00821 -695.32691 306.17520 -580.74145 0.02339 0.00000 0.00000 0.00000 + C 1.75338 2.58073 10.45618 -0.03685 -0.02148 -0.03544 822.26961 240.29321 320.49762 0.00796 0.00000 0.00000 0.00000 + C 4.52393 2.57349 10.37762 0.02414 -0.03391 0.03026 -1022.24223 109.19205 -723.26730 -0.00116 0.00000 0.00000 0.00000 + C 2.37363 3.79980 10.27632 0.06839 0.02295 0.00440 502.24125 136.77528 748.42408 -0.00337 0.00000 0.00000 0.00000 + C 3.84480 3.79600 10.29135 -0.03704 -0.02719 0.01195 2150.47290 -863.35591 -1638.15142 0.01203 0.00000 0.00000 0.00000 + C 2.53640 -0.06481 -0.32208 0.01367 -0.07956 -0.01653 906.25204 660.73486 -1429.53307 0.02343 0.00000 0.00000 0.00000 + C 5.33057 -0.11796 -0.26542 0.10128 0.06145 0.00448 -558.32169 -390.25606 -962.67546 0.02725 0.00000 0.00000 0.00000 + C 3.22355 1.08727 -0.23190 0.07009 0.09661 0.00045 -1390.69088 -522.29266 -829.36218 -0.01343 0.00000 0.00000 0.00000 + C 4.71152 1.14780 -0.19479 -0.06414 -0.03144 -0.01161 57.99167 -1168.24988 -1470.63030 -0.01651 0.00000 0.00000 0.00000 + C 5.97872 0.13651 10.21640 -0.04026 0.00254 0.02706 1180.70252 -97.22028 -1070.10193 0.02106 0.00000 0.00000 0.00000 + C 0.32276 0.09886 10.34176 -0.02181 0.00225 -0.02424 -287.66175 -128.64160 2143.57935 0.01660 0.00000 0.00000 0.00000 + C 6.64892 1.35773 10.31894 0.04194 0.01459 0.01963 -378.61439 -40.39912 -1196.45403 -0.00422 0.00000 0.00000 0.00000 + C -0.41147 1.32076 10.36276 -0.00227 -0.00015 -0.01312 1295.55982 -1146.90012 1162.18026 0.00155 0.00000 0.00000 0.00000 + C 2.61410 2.41632 -0.31327 -0.10811 -0.11493 -0.00826 -950.77246 314.60361 740.42926 0.00044 0.00000 0.00000 0.00000 + C 5.41512 2.34425 -0.30006 -0.04648 0.03420 0.01587 -327.96125 -962.88697 -1717.29467 0.00643 0.00000 0.00000 0.00000 + C 3.24096 3.55589 -0.41682 0.07656 0.09975 0.03581 -80.27217 -65.80435 -763.03533 -0.00434 0.00000 0.00000 0.00000 + C 4.72271 3.63207 -0.23972 -0.07793 -0.09471 -0.02874 -243.06620 -864.06542 706.58196 -0.00739 0.00000 0.00000 0.00000 + C 5.98166 2.59430 10.53881 -0.03319 0.00956 -0.06331 402.52318 1306.66198 -409.70017 -0.02375 0.00000 0.00000 0.00000 + C 0.35519 2.50107 10.29415 -0.05899 0.06341 0.02432 943.39873 -969.39201 1222.71484 -0.00507 0.00000 0.00000 0.00000 + C 6.63938 3.85744 10.23570 0.06143 -0.05939 0.03171 447.75930 965.91140 -987.68638 0.00510 0.00000 0.00000 0.00000 + C -0.41909 3.81105 10.29942 0.01526 -0.03165 -0.00993 1024.68577 77.74149 2273.64921 -0.02704 0.00000 0.00000 0.00000 +32 +time= 438.000 (fs) Energy= -186.44827 (Hartree) Temperature= 1110.797 (Given Temp.= 687.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.82308 -0.11132 -0.32161 -0.03212 0.00266 -0.01297 -533.09649 209.29491 1186.58446 -0.01042 0.00000 0.00000 0.00000 + C 1.17093 -0.12281 -0.42663 -0.06462 -0.00419 0.00816 -673.76730 1351.52134 1047.98329 -0.01912 0.00000 0.00000 0.00000 + C 7.48735 1.13792 -0.28539 0.02642 -0.02854 -0.01378 28.05087 -868.07459 1073.79412 -0.00369 0.00000 0.00000 0.00000 + C 0.42673 1.09900 -0.34459 -0.02457 -0.00119 -0.00626 -326.18155 417.71936 1240.55901 -0.00367 0.00000 0.00000 0.00000 + C 1.74626 0.14705 10.17321 -0.04125 -0.04003 0.04139 -7.73007 706.97522 -213.70845 -0.00599 0.00000 0.00000 0.00000 + C 4.55820 0.03479 10.40536 0.00830 0.08231 -0.02020 -20.28196 -577.70860 -901.06860 -0.00240 0.00000 0.00000 0.00000 + C 2.40937 1.34407 10.37126 0.05031 -0.00057 0.00787 -859.45881 533.35017 222.08472 0.02402 0.00000 0.00000 0.00000 + C 3.82476 1.30481 10.50585 0.01840 0.00202 -0.03074 876.69506 445.04604 426.82130 -0.02728 0.00000 0.00000 0.00000 + C 6.75836 2.34023 -0.34939 0.07521 0.02285 -0.01476 -944.37868 803.25112 -454.54247 0.01474 0.00000 0.00000 0.00000 + C 1.05730 2.34467 -0.39317 0.08596 -0.01502 0.00664 -139.79764 -342.26716 1310.98231 0.00472 0.00000 0.00000 0.00000 + C 7.51734 3.59190 -0.54581 -0.03404 -0.01669 0.04153 -1059.09555 514.84408 -398.76575 -0.01572 0.00000 0.00000 0.00000 + C 0.39064 3.52728 -0.47521 0.01859 0.06333 -0.00411 -632.60435 591.57665 -617.81688 0.01646 0.00000 0.00000 0.00000 + C 1.76011 2.58226 10.45793 -0.04042 -0.01644 -0.03264 673.68009 152.48787 175.13578 0.01445 0.00000 0.00000 0.00000 + C 4.51466 2.57319 10.37160 0.04635 -0.04061 0.03038 -927.38959 -30.80558 -601.60359 0.00637 0.00000 0.00000 0.00000 + C 2.38151 3.80212 10.28402 0.06798 0.02595 -0.00023 788.25303 232.60071 770.37595 -0.01064 0.00000 0.00000 0.00000 + C 3.86488 3.78620 10.27538 -0.06194 -0.01359 0.01438 2007.84828 -980.40797 -1597.01708 0.01804 0.00000 0.00000 0.00000 + C 2.54607 -0.06147 -0.33713 -0.00786 -0.08786 -0.01445 967.51350 334.34631 -1505.39541 0.02649 0.00000 0.00000 0.00000 + C 5.32916 -0.11934 -0.27491 0.09464 0.04677 0.00735 -141.37807 -137.50366 -949.09886 0.02660 0.00000 0.00000 0.00000 + C 3.21248 1.08603 -0.24022 0.08211 0.10435 0.00162 -1107.25148 -124.46737 -831.80079 -0.00882 0.00000 0.00000 0.00000 + C 4.70945 1.13475 -0.21005 -0.06780 -0.02128 -0.01098 -207.59394 -1304.49532 -1526.28516 -0.01727 0.00000 0.00000 0.00000 + C 5.98892 0.13564 10.20677 -0.05203 0.00918 0.02674 1019.81827 -87.17413 -963.45361 0.02604 0.00000 0.00000 0.00000 + C 0.31896 0.09766 10.36229 -0.00736 -0.00270 -0.02676 -379.52895 -119.95133 2053.91086 0.02324 0.00000 0.00000 0.00000 + C 6.64686 1.35793 10.30773 0.04967 0.02202 0.02384 -206.69502 19.89805 -1121.23639 -0.00913 0.00000 0.00000 0.00000 + C -0.39854 1.30923 10.37390 -0.01772 0.01298 -0.01418 1292.71358 -1153.33298 1113.62269 0.00201 0.00000 0.00000 0.00000 + C 2.60006 2.41472 -0.30617 -0.09780 -0.10333 -0.01009 -1403.71981 -160.15995 709.86334 -0.00384 0.00000 0.00000 0.00000 + C 5.40990 2.33599 -0.31666 -0.04941 0.03367 0.01972 -522.28621 -825.98367 -1660.30787 0.01012 0.00000 0.00000 0.00000 + C 3.24333 3.55936 -0.42300 0.06714 0.08479 0.03696 236.65433 347.32740 -618.55349 -0.00664 0.00000 0.00000 0.00000 + C 4.71704 3.61946 -0.23381 -0.07184 -0.08045 -0.03409 -567.35844 -1261.02258 590.96897 -0.00994 0.00000 0.00000 0.00000 + C 5.98433 2.60783 10.53207 -0.03382 -0.00343 -0.06479 266.98065 1352.93218 -674.26782 -0.02921 0.00000 0.00000 0.00000 + C 0.36223 2.49395 10.30744 -0.05940 0.06734 0.02397 703.66185 -711.44626 1329.63892 -0.00722 0.00000 0.00000 0.00000 + C 6.64643 3.86469 10.22708 0.06560 -0.06743 0.03528 704.62258 724.65141 -861.35136 0.00750 0.00000 0.00000 0.00000 + C -0.40816 3.81052 10.32186 0.00729 -0.03695 -0.01412 1093.10183 -53.02165 2243.94782 -0.02981 0.00000 0.00000 0.00000 +32 +time= 439.000 (fs) Energy= -186.45160 (Hartree) Temperature= 1117.450 (Given Temp.= 686.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.81642 -0.10911 -0.31027 -0.03013 0.00115 -0.01694 -666.53617 220.53773 1134.12298 -0.00444 0.00000 0.00000 0.00000 + C 1.16151 -0.10946 -0.41580 -0.04999 -0.01670 0.00440 -941.79209 1335.66371 1082.78767 -0.02045 0.00000 0.00000 0.00000 + C 7.48872 1.12805 -0.27521 0.01740 -0.00869 -0.01493 137.36082 -987.08031 1017.86719 -0.00799 0.00000 0.00000 0.00000 + C 0.42245 1.10313 -0.33243 -0.02478 -0.00400 -0.00533 -428.18949 413.26399 1215.92246 0.00460 0.00000 0.00000 0.00000 + C 1.74447 0.15248 10.17279 -0.03712 -0.04624 0.04542 -178.36299 542.15177 -42.81276 -0.00988 0.00000 0.00000 0.00000 + C 4.55834 0.03241 10.39550 0.01784 0.08440 -0.02006 14.05385 -237.84200 -985.71230 -0.00549 0.00000 0.00000 0.00000 + C 2.40285 1.34939 10.37381 0.06433 -0.00575 0.00739 -652.24305 531.56474 254.78676 0.02546 0.00000 0.00000 0.00000 + C 3.83430 1.30935 10.50885 0.00340 -0.00700 -0.03327 953.75041 453.90832 300.03119 -0.03248 0.00000 0.00000 0.00000 + C 6.75202 2.34921 -0.35455 0.07836 0.00714 -0.01333 -634.25909 898.67515 -516.16761 0.01073 0.00000 0.00000 0.00000 + C 1.05946 2.34062 -0.37978 0.07556 0.00244 0.00303 215.67079 -404.74905 1339.76923 0.00593 0.00000 0.00000 0.00000 + C 7.50533 3.59637 -0.54809 -0.02456 -0.01895 0.04217 -1201.05550 446.36580 -227.47531 -0.01247 0.00000 0.00000 0.00000 + C 0.38508 3.53582 -0.48156 0.02014 0.05456 0.00059 -556.38226 854.20017 -635.55570 0.00838 0.00000 0.00000 0.00000 + C 1.76518 2.58311 10.45833 -0.04167 -0.00942 -0.02964 507.20894 84.67359 40.19814 0.01963 0.00000 0.00000 0.00000 + C 4.50729 2.57120 10.36683 0.06577 -0.04493 0.02968 -736.65332 -198.82899 -476.65085 0.01412 0.00000 0.00000 0.00000 + C 2.39222 3.80553 10.29172 0.06312 0.02551 -0.00449 1070.32337 340.23088 770.16724 -0.01694 0.00000 0.00000 0.00000 + C 3.88242 3.77582 10.25999 -0.08141 0.00324 0.01684 1753.77008 -1037.66631 -1539.32660 0.02255 0.00000 0.00000 0.00000 + C 2.55543 -0.06175 -0.35280 -0.02590 -0.08691 -0.01114 936.03725 -28.74386 -1566.89825 0.02770 0.00000 0.00000 0.00000 + C 5.33166 -0.11878 -0.28411 0.08177 0.02648 0.01050 249.95865 55.82293 -919.81979 0.02364 0.00000 0.00000 0.00000 + C 3.20479 1.08910 -0.24848 0.08626 0.10156 0.00200 -768.75499 307.08098 -826.08690 -0.00357 0.00000 0.00000 0.00000 + C 4.70456 1.12081 -0.22579 -0.06681 -0.00843 -0.01030 -488.28913 -1393.94103 -1573.44136 -0.01621 0.00000 0.00000 0.00000 + C 5.99697 0.13514 10.19823 -0.05827 0.01405 0.02613 805.70275 -49.26766 -853.97326 0.02944 0.00000 0.00000 0.00000 + C 0.31486 0.09634 10.38175 0.00721 -0.00821 -0.02883 -410.39670 -131.22623 1945.32260 0.02919 0.00000 0.00000 0.00000 + C 6.64684 1.35904 10.29749 0.05406 0.02695 0.02755 -1.45551 111.01737 -1023.91131 -0.01363 0.00000 0.00000 0.00000 + C -0.38634 1.29822 10.38446 -0.03219 0.02703 -0.01510 1220.79288 -1100.88845 1056.06393 0.00247 0.00000 0.00000 0.00000 + C 2.58197 2.40885 -0.29948 -0.07997 -0.08248 -0.01262 -1809.78740 -587.78002 668.81627 -0.00878 0.00000 0.00000 0.00000 + C 5.40263 2.32911 -0.33246 -0.04765 0.03030 0.02294 -727.23300 -687.57616 -1580.59437 0.01287 0.00000 0.00000 0.00000 + C 3.24848 3.56635 -0.42767 0.05044 0.06091 0.03803 514.65154 698.46545 -466.40005 -0.00857 0.00000 0.00000 0.00000 + C 4.70839 3.60351 -0.22931 -0.06023 -0.05847 -0.03883 -865.15983 -1595.19159 450.48351 -0.01138 0.00000 0.00000 0.00000 + C 5.98560 2.62123 10.52264 -0.03171 -0.01672 -0.06486 127.37364 1340.23150 -943.12186 -0.03315 0.00000 0.00000 0.00000 + C 0.36682 2.48962 10.32174 -0.05757 0.06855 0.02324 458.69767 -433.65189 1430.15711 -0.00885 0.00000 0.00000 0.00000 + C 6.65620 3.86915 10.21992 0.06523 -0.07062 0.03816 976.75796 446.48989 -716.41211 0.00879 0.00000 0.00000 0.00000 + C -0.39692 3.80846 10.34374 -0.00106 -0.04086 -0.01776 1124.43994 -205.91042 2187.86410 -0.03123 0.00000 0.00000 0.00000 +32 +time= 440.000 (fs) Energy= -186.45848 (Hartree) Temperature= 1146.522 (Given Temp.= 686.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.80853 -0.10687 -0.29966 -0.02645 -0.00041 -0.02048 -788.95281 224.65049 1060.74394 0.00187 0.00000 0.00000 0.00000 + C 1.15006 -0.09683 -0.40483 -0.03376 -0.02921 0.00008 -1145.37259 1262.79882 1097.68787 -0.02005 0.00000 0.00000 0.00000 + C 7.49081 1.11785 -0.26568 0.00877 0.01029 -0.01612 208.82242 -1020.01603 953.15911 -0.01145 0.00000 0.00000 0.00000 + C 0.41716 1.10709 -0.32053 -0.02361 -0.00537 -0.00447 -529.22680 395.55879 1190.24061 0.01239 0.00000 0.00000 0.00000 + C 1.74116 0.15597 10.17423 -0.03013 -0.04892 0.04891 -331.05560 349.67015 144.72768 -0.01384 0.00000 0.00000 0.00000 + C 4.55922 0.03353 10.38484 0.02420 0.08069 -0.01996 87.67430 111.30253 -1065.71857 -0.00786 0.00000 0.00000 0.00000 + C 2.39900 1.35445 10.37666 0.07256 -0.01149 0.00627 -384.71878 506.26767 284.45640 0.02585 0.00000 0.00000 0.00000 + C 3.84395 1.31359 10.51047 -0.00965 -0.01554 -0.03492 964.98886 423.69082 161.72813 -0.03527 0.00000 0.00000 0.00000 + C 6.74893 2.35847 -0.36025 0.07373 -0.00803 -0.01120 -308.84989 925.52629 -569.75668 0.00610 0.00000 0.00000 0.00000 + C 1.06473 2.33669 -0.36629 0.06058 0.01858 -0.00096 527.00832 -393.49157 1348.23316 0.00691 0.00000 0.00000 0.00000 + C 7.49234 3.60004 -0.54862 -0.01284 -0.01989 0.04215 -1298.90040 366.82446 -52.78274 -0.00889 0.00000 0.00000 0.00000 + C 0.38036 3.54659 -0.48787 0.02042 0.04364 0.00573 -471.57170 1076.95008 -631.30927 -0.00026 0.00000 0.00000 0.00000 + C 1.76852 2.58356 10.45751 -0.04039 -0.00149 -0.02648 333.68403 45.53953 -82.38670 0.02327 0.00000 0.00000 0.00000 + C 4.50266 2.56736 10.36331 0.08084 -0.04526 0.02794 -462.94490 -383.70419 -352.78107 0.02137 0.00000 0.00000 0.00000 + C 2.40549 3.80997 10.29921 0.05428 0.02199 -0.00824 1327.77014 444.56728 749.29022 -0.02168 0.00000 0.00000 0.00000 + C 3.89655 3.76561 10.24533 -0.09413 0.02117 0.01936 1412.52302 -1021.22672 -1465.36098 0.02492 0.00000 0.00000 0.00000 + C 2.56370 -0.06563 -0.36888 -0.03870 -0.07540 -0.00632 826.38142 -387.43416 -1608.36296 0.02672 0.00000 0.00000 0.00000 + C 5.33752 -0.11713 -0.29284 0.06405 0.00483 0.01364 586.82056 164.98721 -873.84902 0.01891 0.00000 0.00000 0.00000 + C 3.20069 1.09635 -0.25664 0.08226 0.08725 0.00143 -410.37177 725.45136 -815.48497 0.00121 0.00000 0.00000 0.00000 + C 4.69694 1.10657 -0.24190 -0.06151 0.00592 -0.00953 -762.64762 -1424.61485 -1611.40524 -0.01359 0.00000 0.00000 0.00000 + C 6.00260 0.13523 10.19079 -0.05852 0.01661 0.02533 562.77764 8.89124 -743.65333 0.03096 0.00000 0.00000 0.00000 + C 0.31107 0.09470 10.39995 0.02055 -0.01359 -0.03040 -379.41439 -164.73829 1820.49776 0.03399 0.00000 0.00000 0.00000 + C 6.64906 1.36126 10.28841 0.05516 0.02891 0.03058 221.74215 221.95239 -907.22117 -0.01737 0.00000 0.00000 0.00000 + C -0.37549 1.28836 10.39437 -0.04482 0.04079 -0.01588 1084.32357 -986.02393 990.51118 0.00279 0.00000 0.00000 0.00000 + C 2.56062 2.39958 -0.29333 -0.05623 -0.05717 -0.01539 -2134.60095 -926.56872 614.67726 -0.01310 0.00000 0.00000 0.00000 + C 5.39341 2.32351 -0.34728 -0.04111 0.02464 0.02550 -921.79179 -560.43424 -1481.31055 0.01431 0.00000 0.00000 0.00000 + C 3.25569 3.57583 -0.43075 0.02881 0.03310 0.03853 721.39806 947.89424 -308.11846 -0.00961 0.00000 0.00000 0.00000 + C 4.69727 3.58519 -0.22642 -0.04445 -0.03277 -0.04264 -1111.25723 -1831.86339 288.78248 -0.01146 0.00000 0.00000 0.00000 + C 5.98556 2.63391 10.51056 -0.02710 -0.02954 -0.06355 -3.88596 1267.27831 -1208.20690 -0.03514 0.00000 0.00000 0.00000 + C 0.36902 2.48812 10.33696 -0.05368 0.06700 0.02217 219.70285 -149.35328 1521.81946 -0.00976 0.00000 0.00000 0.00000 + C 6.66863 3.87069 10.21435 0.05987 -0.06848 0.04028 1243.17603 153.63739 -556.83382 0.00876 0.00000 0.00000 0.00000 + C -0.38575 3.80472 10.36482 -0.00916 -0.04289 -0.02089 1116.76980 -373.96967 2107.98715 -0.03100 0.00000 0.00000 0.00000 +32 +time= 441.000 (fs) Energy= -186.46588 (Hartree) Temperature= 1179.125 (Given Temp.= 686.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.79960 -0.10465 -0.28997 -0.02069 -0.00196 -0.02349 -892.20824 221.34158 968.66931 0.00807 0.00000 0.00000 0.00000 + C 1.13730 -0.08550 -0.39393 -0.01734 -0.04098 -0.00464 -1276.18455 1133.37037 1090.04165 -0.01810 0.00000 0.00000 0.00000 + C 7.49325 1.10815 -0.25688 0.00072 0.02728 -0.01733 243.47266 -970.27913 879.82638 -0.01400 0.00000 0.00000 0.00000 + C 0.41093 1.11080 -0.30890 -0.02087 -0.00505 -0.00375 -622.63966 370.60218 1163.16833 0.01892 0.00000 0.00000 0.00000 + C 1.73663 0.15743 10.17768 -0.02059 -0.04813 0.05171 -452.77707 145.62094 345.11041 -0.01748 0.00000 0.00000 0.00000 + C 4.56108 0.03796 10.37344 0.02738 0.07177 -0.01988 186.75275 442.92706 -1140.31835 -0.00929 0.00000 0.00000 0.00000 + C 2.39817 1.35900 10.37974 0.07487 -0.01702 0.00464 -83.01540 455.28092 308.18186 0.02505 0.00000 0.00000 0.00000 + C 3.85313 1.31715 10.51063 -0.02023 -0.02307 -0.03576 918.28756 356.62596 16.63309 -0.03556 0.00000 0.00000 0.00000 + C 6.74890 2.36733 -0.36637 0.06247 -0.02227 -0.00866 -2.87818 885.78121 -611.83423 0.00119 0.00000 0.00000 0.00000 + C 1.07246 2.33355 -0.35295 0.04077 0.03158 -0.00520 772.81319 -314.09952 1334.51324 0.00766 0.00000 0.00000 0.00000 + C 7.47892 3.60286 -0.54741 0.00023 -0.01929 0.04150 -1342.40533 282.26532 121.18232 -0.00527 0.00000 0.00000 0.00000 + C 0.37652 3.55908 -0.49391 0.01938 0.03181 0.01113 -384.03993 1248.95944 -603.21693 -0.00878 0.00000 0.00000 0.00000 + C 1.77017 2.58395 10.45560 -0.03655 0.00610 -0.02313 164.90834 39.06141 -190.92366 0.02517 0.00000 0.00000 0.00000 + C 4.50140 2.56169 10.36095 0.09035 -0.04024 0.02515 -126.57039 -567.36708 -235.20257 0.02736 0.00000 0.00000 0.00000 + C 2.42091 3.81529 10.30631 0.04200 0.01597 -0.01141 1541.84052 531.95057 709.89878 -0.02439 0.00000 0.00000 0.00000 + C 3.90669 3.75634 10.23158 -0.09931 0.03749 0.02211 1014.58152 -926.64506 -1375.08392 0.02494 0.00000 0.00000 0.00000 + C 2.57031 -0.07258 -0.38511 -0.04637 -0.05488 -0.00014 661.00147 -695.25537 -1622.87847 0.02344 0.00000 0.00000 0.00000 + C 5.34599 -0.11529 -0.30096 0.04265 -0.01454 0.01642 846.46944 183.69675 -811.43210 0.01297 0.00000 0.00000 0.00000 + C 3.20000 1.10715 -0.26467 0.07125 0.06318 -0.00011 -68.52654 1079.67868 -803.76420 0.00482 0.00000 0.00000 0.00000 + C 4.68683 1.09267 -0.25829 -0.05226 0.02026 -0.00857 -1010.53035 -1389.95239 -1639.12591 -0.00993 0.00000 0.00000 0.00000 + C 6.00578 0.13600 10.18445 -0.05289 0.01682 0.02439 317.65938 77.27650 -634.01488 0.03048 0.00000 0.00000 0.00000 + C 0.30815 0.09250 10.41677 0.03143 -0.01795 -0.03145 -291.98539 -219.53184 1682.06797 0.03723 0.00000 0.00000 0.00000 + C 6.65353 1.36465 10.28067 0.05319 0.02785 0.03277 447.41257 339.43751 -774.76916 -0.02011 0.00000 0.00000 0.00000 + C -0.36657 1.28025 10.40354 -0.05468 0.05276 -0.01648 891.89492 -810.87374 917.88169 0.00282 0.00000 0.00000 0.00000 + C 2.53711 2.38803 -0.28787 -0.02814 -0.03137 -0.01777 -2350.84373 -1155.38529 546.77896 -0.01575 0.00000 0.00000 0.00000 + C 5.38256 2.31896 -0.36093 -0.03064 0.01734 0.02739 -1084.47917 -454.89353 -1365.62498 0.01436 0.00000 0.00000 0.00000 + C 3.26404 3.58660 -0.43222 0.00468 0.00579 0.03793 834.88406 1077.43073 -147.21952 -0.00937 0.00000 0.00000 0.00000 + C 4.68441 3.56566 -0.22531 -0.02584 -0.00691 -0.04519 -1286.33709 -1953.66839 110.96685 -0.01023 0.00000 0.00000 0.00000 + C 5.98441 2.64527 10.49594 -0.02039 -0.04123 -0.06098 -115.46246 1136.44771 -1461.34584 -0.03492 0.00000 0.00000 0.00000 + C 0.36899 2.48940 10.35298 -0.04793 0.06266 0.02069 -2.99334 127.72721 1602.09938 -0.00975 0.00000 0.00000 0.00000 + C 6.68344 3.86939 10.21048 0.04980 -0.06132 0.04147 1480.89185 -129.55673 -386.94515 0.00748 0.00000 0.00000 0.00000 + C -0.37504 3.79924 10.38489 -0.01654 -0.04247 -0.02351 1071.00659 -547.97401 2006.67963 -0.02904 0.00000 0.00000 0.00000 +32 +time= 442.000 (fs) Energy= -186.47090 (Hartree) Temperature= 1193.981 (Given Temp.= 685.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.78994 -0.10255 -0.28136 -0.01270 -0.00348 -0.02576 -966.78335 210.67954 860.78736 0.01383 0.00000 0.00000 0.00000 + C 1.12397 -0.07598 -0.38335 -0.00182 -0.05090 -0.00943 -1332.48883 951.64395 1058.19592 -0.01491 0.00000 0.00000 0.00000 + C 7.49568 1.09968 -0.24890 -0.00673 0.04158 -0.01848 243.59658 -846.76826 798.28380 -0.01575 0.00000 0.00000 0.00000 + C 0.40392 1.11425 -0.29756 -0.01654 -0.00318 -0.00321 -701.09073 345.48651 1134.12795 0.02369 0.00000 0.00000 0.00000 + C 1.73131 0.15689 10.18322 -0.00912 -0.04439 0.05371 -532.10614 -53.89463 553.64054 -0.02039 0.00000 0.00000 0.00000 + C 4.56406 0.04528 10.36135 0.02765 0.05881 -0.01965 297.11357 732.72451 -1208.62651 -0.00973 0.00000 0.00000 0.00000 + C 2.40043 1.36280 10.38297 0.07159 -0.02153 0.00269 225.71641 379.98792 323.65420 0.02316 0.00000 0.00000 0.00000 + C 3.86138 1.31973 10.50933 -0.02792 -0.02886 -0.03593 824.38719 257.63966 -130.52581 -0.03356 0.00000 0.00000 0.00000 + C 6.75144 2.37516 -0.37277 0.04676 -0.03520 -0.00585 253.93093 783.86070 -640.23960 -0.00366 0.00000 0.00000 0.00000 + C 1.08177 2.33174 -0.33997 0.01614 0.04044 -0.00948 931.33632 -180.60001 1297.50521 0.00813 0.00000 0.00000 0.00000 + C 7.46566 3.60485 -0.54450 0.01371 -0.01713 0.04023 -1325.69242 199.66005 290.35577 -0.00191 0.00000 0.00000 0.00000 + C 0.37352 3.57273 -0.49941 0.01720 0.01983 0.01648 -299.86882 1365.05207 -550.36567 -0.01659 0.00000 0.00000 0.00000 + C 1.77030 2.58459 10.45276 -0.03035 0.01217 -0.01963 12.76629 63.69370 -283.74909 0.02515 0.00000 0.00000 0.00000 + C 4.50386 2.55443 10.35966 0.09348 -0.02950 0.02124 246.29639 -726.12561 -129.07110 0.03142 0.00000 0.00000 0.00000 + C 2.43788 3.82121 10.31286 0.02692 0.00834 -0.01395 1696.39392 591.36493 654.69277 -0.02479 0.00000 0.00000 0.00000 + C 3.91264 3.74872 10.21890 -0.09686 0.04982 0.02519 594.52416 -761.66414 -1268.06303 0.02285 0.00000 0.00000 0.00000 + C 2.57493 -0.08171 -0.40115 -0.05003 -0.02895 0.00691 462.66422 -912.67678 -1604.41917 0.01805 0.00000 0.00000 0.00000 + C 5.35611 -0.11407 -0.30830 0.01858 -0.02921 0.01847 1011.84532 121.76254 -734.39982 0.00642 0.00000 0.00000 0.00000 + C 3.20225 1.12041 -0.27262 0.05523 0.03316 -0.00232 225.14129 1326.70728 -794.75564 0.00703 0.00000 0.00000 0.00000 + C 4.67470 1.07977 -0.27485 -0.03945 0.03300 -0.00735 -1213.46707 -1290.37632 -1655.12234 -0.00593 0.00000 0.00000 0.00000 + C 6.00674 0.13746 10.17919 -0.04218 0.01517 0.02339 96.55332 145.50331 -526.31317 0.02814 0.00000 0.00000 0.00000 + C 0.30655 0.08959 10.43210 0.03875 -0.02021 -0.03190 -159.37504 -290.72117 1533.11347 0.03856 0.00000 0.00000 0.00000 + C 6.66014 1.36915 10.27436 0.04843 0.02403 0.03411 660.78667 449.92156 -630.96254 -0.02167 0.00000 0.00000 0.00000 + C -0.36001 1.27440 10.41194 -0.06097 0.06139 -0.01674 656.71244 -584.49314 839.41039 0.00235 0.00000 0.00000 0.00000 + C 2.51272 2.37532 -0.28319 0.00301 -0.00764 -0.01934 -2438.92479 -1270.76630 467.33814 -0.01610 0.00000 0.00000 0.00000 + C 5.37059 2.31518 -0.37330 -0.01768 0.00926 0.02859 -1197.68421 -378.28214 -1237.00563 0.01319 0.00000 0.00000 0.00000 + C 3.27248 3.59749 -0.43211 -0.01985 -0.01827 0.03606 844.34204 1088.61292 10.43854 -0.00760 0.00000 0.00000 0.00000 + C 4.67064 3.54607 -0.22607 -0.00560 0.01669 -0.04617 -1377.47412 -1959.14485 -76.04169 -0.00788 0.00000 0.00000 0.00000 + C 5.98243 2.65481 10.47900 -0.01191 -0.05122 -0.05737 -197.91468 953.65466 -1694.85867 -0.03252 0.00000 0.00000 0.00000 + C 0.36699 2.49324 10.36967 -0.04047 0.05552 0.01881 -199.93679 383.76519 1668.38547 -0.00871 0.00000 0.00000 0.00000 + C 6.70012 3.86559 10.20836 0.03573 -0.05045 0.04169 1668.22733 -380.08709 -211.94095 0.00510 0.00000 0.00000 0.00000 + C -0.36513 3.79208 10.40375 -0.02291 -0.03913 -0.02565 990.47260 -716.12056 1886.53091 -0.02536 0.00000 0.00000 0.00000 +32 +time= 443.000 (fs) Energy= -186.47158 (Hartree) Temperature= 1174.627 (Given Temp.= 685.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.77991 -0.10062 -0.27395 -0.00264 -0.00487 -0.02724 -1003.10326 192.95617 741.17035 0.01885 0.00000 0.00000 0.00000 + C 1.11079 -0.06871 -0.37332 0.01187 -0.05779 -0.01387 -1318.19667 727.37179 1002.32432 -0.01101 0.00000 0.00000 0.00000 + C 7.49780 1.09306 -0.24180 -0.01358 0.05262 -0.01951 212.01009 -662.42256 709.56434 -0.01676 0.00000 0.00000 0.00000 + C 0.39635 1.11752 -0.28653 -0.01081 -0.00035 -0.00288 -757.46345 326.82565 1102.50477 0.02638 0.00000 0.00000 0.00000 + C 1.72570 0.15454 10.19087 0.00355 -0.03834 0.05471 -560.83139 -235.06133 764.92566 -0.02224 0.00000 0.00000 0.00000 + C 4.56811 0.05490 10.34866 0.02541 0.04324 -0.01919 405.61821 961.92622 -1269.38021 -0.00926 0.00000 0.00000 0.00000 + C 2.40558 1.36566 10.38627 0.06337 -0.02436 0.00061 515.58480 285.48115 329.46476 0.02035 0.00000 0.00000 0.00000 + C 3.86834 1.32108 10.50657 -0.03249 -0.03225 -0.03553 696.41584 135.07324 -275.65666 -0.02965 0.00000 0.00000 0.00000 + C 6.75586 2.38143 -0.37931 0.02903 -0.04634 -0.00292 441.52350 626.70973 -653.68048 -0.00814 0.00000 0.00000 0.00000 + C 1.09159 2.33162 -0.32760 -0.01249 0.04502 -0.01348 982.30796 -11.80274 1237.53910 0.00830 0.00000 0.00000 0.00000 + C 7.45318 3.60612 -0.53999 0.02659 -0.01365 0.03847 -1247.81659 126.14007 450.68191 0.00092 0.00000 0.00000 0.00000 + C 0.37128 3.58697 -0.50415 0.01403 0.00807 0.02155 -224.46385 1424.08924 -473.70711 -0.02319 0.00000 0.00000 0.00000 + C 1.76918 2.58571 10.44917 -0.02220 0.01587 -0.01596 -111.92458 112.57681 -359.52255 0.02317 0.00000 0.00000 0.00000 + C 4.51011 2.54607 10.35927 0.08996 -0.01402 0.01631 625.61595 -835.24572 -39.78395 0.03310 0.00000 0.00000 0.00000 + C 2.45567 3.82736 10.31873 0.00965 0.00003 -0.01580 1779.06090 615.90340 586.87349 -0.02284 0.00000 0.00000 0.00000 + C 3.91451 3.74327 10.20746 -0.08706 0.05676 0.02848 187.62460 -544.91923 -1143.99246 0.01915 0.00000 0.00000 0.00000 + C 2.57743 -0.09187 -0.41665 -0.05116 -0.00203 0.01407 249.91786 -1016.47553 -1549.80426 0.01111 0.00000 0.00000 0.00000 + C 5.36682 -0.11407 -0.31477 -0.00702 -0.03831 0.01951 1071.50252 0.01031 -646.57645 0.00004 0.00000 0.00000 0.00000 + C 3.20673 1.13483 -0.28053 0.03630 0.00185 -0.00478 447.94865 1441.03264 -791.19604 0.00813 0.00000 0.00000 0.00000 + C 4.66114 1.06843 -0.29143 -0.02370 0.04290 -0.00582 -1355.44966 -1133.96648 -1658.13541 -0.00222 0.00000 0.00000 0.00000 + C 6.00596 0.13951 10.17497 -0.02769 0.01245 0.02238 -77.99758 205.35323 -421.71756 0.02418 0.00000 0.00000 0.00000 + C 0.30657 0.08591 10.44588 0.04187 -0.01978 -0.03170 2.11577 -368.85104 1377.34023 0.03779 0.00000 0.00000 0.00000 + C 6.66863 1.37456 10.26955 0.04133 0.01799 0.03452 848.57592 541.12319 -480.68261 -0.02195 0.00000 0.00000 0.00000 + C -0.35605 1.27117 10.41951 -0.06311 0.06560 -0.01665 395.95912 -323.20761 757.13147 0.00121 0.00000 0.00000 0.00000 + C 2.48885 2.36251 -0.27939 0.03590 0.01265 -0.02006 -2386.76169 -1281.32486 380.45630 -0.01415 0.00000 0.00000 0.00000 + C 5.35808 2.31183 -0.38430 -0.00391 0.00124 0.02909 -1250.64677 -334.11314 -1099.48025 0.01109 0.00000 0.00000 0.00000 + C 3.27997 3.60745 -0.43053 -0.04304 -0.03763 0.03302 749.15278 995.91181 158.21365 -0.00471 0.00000 0.00000 0.00000 + C 4.65686 3.52748 -0.22871 0.01481 0.03656 -0.04567 -1377.96255 -1858.69800 -264.05485 -0.00464 0.00000 0.00000 0.00000 + C 5.97999 2.66209 10.45997 -0.00190 -0.05899 -0.05275 -243.52305 728.04854 -1902.36499 -0.02819 0.00000 0.00000 0.00000 + C 0.36336 2.49929 10.38685 -0.03145 0.04555 0.01653 -362.62286 605.17402 1718.33568 -0.00660 0.00000 0.00000 0.00000 + C 6.71799 3.85978 10.20799 0.01873 -0.03745 0.04087 1787.50939 -580.74556 -37.42569 0.00184 0.00000 0.00000 0.00000 + C -0.35633 3.78343 10.42126 -0.02811 -0.03237 -0.02715 880.32009 -864.87343 1750.63552 -0.02008 0.00000 0.00000 0.00000 +32 +time= 444.000 (fs) Energy= -186.46751 (Hartree) Temperature= 1115.070 (Given Temp.= 685.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.76997 -0.09893 -0.26781 0.00885 -0.00597 -0.02799 -993.11821 169.02763 614.46369 0.02302 0.00000 0.00000 0.00000 + C 1.09837 -0.06395 -0.36407 0.02327 -0.06066 -0.01769 -1242.30479 475.85196 924.88091 -0.00694 0.00000 0.00000 0.00000 + C 7.49932 1.08872 -0.23565 -0.01976 0.06015 -0.02043 152.04508 -433.37879 615.11763 -0.01702 0.00000 0.00000 0.00000 + C 0.38849 1.12070 -0.27585 -0.00408 0.00265 -0.00276 -785.99833 318.61547 1067.95647 0.02695 0.00000 0.00000 0.00000 + C 1.72036 0.15067 10.20060 0.01657 -0.03074 0.05461 -534.69493 -387.03824 973.01661 -0.02283 0.00000 0.00000 0.00000 + C 4.57312 0.06609 10.33545 0.02122 0.02647 -0.01839 501.18071 1118.94197 -1321.46416 -0.00802 0.00000 0.00000 0.00000 + C 2.41323 1.36746 10.38952 0.05116 -0.02516 -0.00136 764.19164 179.91121 325.24768 0.01689 0.00000 0.00000 0.00000 + C 3.87383 1.32108 10.50242 -0.03378 -0.03254 -0.03477 549.01382 0.34759 -415.22996 -0.02435 0.00000 0.00000 0.00000 + C 6.76137 2.38567 -0.38583 0.01147 -0.05510 -0.00007 551.15947 424.11484 -651.98661 -0.01196 0.00000 0.00000 0.00000 + C 1.10070 2.33335 -0.31603 -0.04295 0.04601 -0.01702 910.83195 172.65115 1156.84236 0.00824 0.00000 0.00000 0.00000 + C 7.44205 3.60679 -0.53401 0.03800 -0.00940 0.03630 -1113.14816 67.69739 598.85339 0.00307 0.00000 0.00000 0.00000 + C 0.36965 3.60125 -0.50790 0.01014 -0.00336 0.02609 -162.40658 1427.60838 -375.59270 -0.02814 0.00000 0.00000 0.00000 + C 1.76717 2.58747 10.44499 -0.01276 0.01680 -0.01216 -200.45152 175.19977 -417.24947 0.01934 0.00000 0.00000 0.00000 + C 4.51992 2.53732 10.35955 0.08004 0.00393 0.01066 980.73044 -875.28637 27.88776 0.03226 0.00000 0.00000 0.00000 + C 2.47348 3.83340 10.32383 -0.00918 -0.00825 -0.01691 1781.64334 603.27189 510.17204 -0.01867 0.00000 0.00000 0.00000 + C 3.91279 3.74026 10.19743 -0.07073 0.05830 0.03168 -172.48776 -301.34313 -1003.64279 0.01449 0.00000 0.00000 0.00000 + C 2.57779 -0.10191 -0.43125 -0.05071 0.02210 0.02073 35.40901 -1003.69732 -1459.97403 0.00335 0.00000 0.00000 0.00000 + C 5.37703 -0.11564 -0.32030 -0.03280 -0.04223 0.01950 1020.53859 -156.70926 -553.22049 -0.00563 0.00000 0.00000 0.00000 + C 3.21260 1.14901 -0.28848 0.01616 -0.02690 -0.00706 587.19876 1418.72834 -794.25264 0.00858 0.00000 0.00000 0.00000 + C 4.64690 1.05908 -0.30790 -0.00590 0.04931 -0.00402 -1424.31001 -934.89574 -1647.47785 0.00082 0.00000 0.00000 0.00000 + C 6.00407 0.14203 10.17176 -0.01092 0.00931 0.02141 -189.67634 252.05793 -321.30866 0.01901 0.00000 0.00000 0.00000 + C 0.30831 0.08148 10.45807 0.04062 -0.01640 -0.03097 173.38470 -442.11155 1219.17931 0.03490 0.00000 0.00000 0.00000 + C 6.67863 1.38060 10.26626 0.03231 0.01045 0.03396 1000.06595 603.51119 -329.35840 -0.02091 0.00000 0.00000 0.00000 + C -0.35475 1.27069 10.42624 -0.06091 0.06502 -0.01604 129.49966 -48.09076 673.42622 -0.00070 0.00000 0.00000 0.00000 + C 2.46695 2.35048 -0.27648 0.06869 0.02900 -0.02004 -2190.39811 -1202.98036 290.61026 -0.01044 0.00000 0.00000 0.00000 + C 5.34567 2.30861 -0.39387 0.00933 -0.00593 0.02888 -1240.70910 -322.08626 -957.55999 0.00836 0.00000 0.00000 0.00000 + C 3.28555 3.61566 -0.42763 -0.06328 -0.05186 0.02928 557.50945 821.31999 290.15053 -0.00141 0.00000 0.00000 0.00000 + C 4.64397 3.51077 -0.23317 0.03374 0.05212 -0.04405 -1288.78631 -1670.53890 -445.34997 -0.00086 0.00000 0.00000 0.00000 + C 5.97753 2.66680 10.43919 0.00936 -0.06416 -0.04713 -246.24416 471.59139 -2078.64350 -0.02234 0.00000 0.00000 0.00000 + C 0.35852 2.50708 10.40435 -0.02097 0.03296 0.01376 -483.79121 779.01168 1750.43255 -0.00358 0.00000 0.00000 0.00000 + C 6.73626 3.85256 10.20929 0.00002 -0.02389 0.03902 1827.08619 -721.92935 130.69656 -0.00208 0.00000 0.00000 0.00000 + C -0.34886 3.77364 10.43729 -0.03213 -0.02213 -0.02794 747.03677 -979.37372 1603.37723 -0.01339 0.00000 0.00000 0.00000 +32 +time= 445.000 (fs) Energy= -186.45989 (Hartree) Temperature= 1021.730 (Given Temp.= 684.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.76065 -0.09752 -0.26296 0.02050 -0.00673 -0.02801 -932.59479 140.48930 485.18936 0.02621 0.00000 0.00000 0.00000 + C 1.08720 -0.06178 -0.35577 0.03220 -0.05896 -0.02064 -1116.75966 216.43747 830.00449 -0.00307 0.00000 0.00000 0.00000 + C 7.50000 1.08695 -0.23049 -0.02516 0.06402 -0.02120 67.58324 -177.08002 516.69367 -0.01648 0.00000 0.00000 0.00000 + C 0.38066 1.12392 -0.26555 0.00314 0.00506 -0.00289 -783.34770 321.61653 1030.57006 0.02577 0.00000 0.00000 0.00000 + C 1.71582 0.14564 10.21232 0.02903 -0.02230 0.05345 -453.90976 -503.02988 1172.21896 -0.02215 0.00000 0.00000 0.00000 + C 4.57888 0.07809 10.32181 0.01554 0.00965 -0.01720 575.49484 1199.54515 -1363.97704 -0.00629 0.00000 0.00000 0.00000 + C 2.42277 1.36818 10.39264 0.03616 -0.02399 -0.00313 954.31439 72.75021 311.81210 0.01306 0.00000 0.00000 0.00000 + C 3.87781 1.31976 10.49695 -0.03171 -0.02942 -0.03374 397.55686 -132.54422 -546.89090 -0.01820 0.00000 0.00000 0.00000 + C 6.76721 2.38756 -0.39219 -0.00431 -0.06075 0.00263 584.45361 188.68840 -636.13928 -0.01502 0.00000 0.00000 0.00000 + C 1.10783 2.33691 -0.30544 -0.07156 0.04431 -0.01992 713.05454 356.31952 1059.01857 0.00785 0.00000 0.00000 0.00000 + C 7.43275 3.60707 -0.52668 0.04712 -0.00521 0.03388 -930.60276 27.66346 732.49479 0.00443 0.00000 0.00000 0.00000 + C 0.36848 3.61504 -0.51050 0.00573 -0.01453 0.03001 -117.01752 1378.80163 -259.68062 -0.03111 0.00000 0.00000 0.00000 + C 1.76470 2.58986 10.44043 -0.00289 0.01515 -0.00824 -247.65243 239.50483 -456.51652 0.01393 0.00000 0.00000 0.00000 + C 4.53276 2.52894 10.36025 0.06455 0.02159 0.00466 1283.47135 -837.71024 70.86954 0.02907 0.00000 0.00000 0.00000 + C 2.49049 3.83895 10.32812 -0.02883 -0.01586 -0.01717 1700.33885 554.76544 428.69815 -0.01265 0.00000 0.00000 0.00000 + C 3.90822 3.73970 10.18893 -0.04924 0.05545 0.03440 -457.10562 -55.83509 -849.50044 0.00941 0.00000 0.00000 0.00000 + C 2.57606 -0.11080 -0.44465 -0.04925 0.04103 0.02645 -172.55197 -888.74069 -1339.32707 -0.00450 0.00000 0.00000 0.00000 + C 5.38564 -0.11889 -0.32490 -0.05680 -0.04209 0.01848 861.50527 -325.31246 -459.87728 -0.01028 0.00000 0.00000 0.00000 + C 3.21899 1.16175 -0.29651 -0.00406 -0.05063 -0.00891 638.73980 1274.00745 -803.45522 0.00888 0.00000 0.00000 0.00000 + C 4.63277 1.05197 -0.32413 0.01276 0.05209 -0.00209 -1413.40072 -710.54961 -1623.28476 0.00311 0.00000 0.00000 0.00000 + C 6.00177 0.14487 10.16950 0.00653 0.00614 0.02049 -229.61822 283.87735 -225.86679 0.01310 0.00000 0.00000 0.00000 + C 0.31166 0.07650 10.46870 0.03550 -0.01053 -0.02982 334.99999 -498.18487 1062.85185 0.03005 0.00000 0.00000 0.00000 + C 6.68970 1.38691 10.26443 0.02189 0.00211 0.03242 1107.42685 631.36871 -182.47730 -0.01862 0.00000 0.00000 0.00000 + C -0.35598 1.27288 10.43216 -0.05451 0.06002 -0.01497 -122.43684 218.64864 591.50002 -0.00331 0.00000 0.00000 0.00000 + C 2.44839 2.33993 -0.27446 0.09838 0.04155 -0.01969 -1856.07490 -1054.95879 201.73033 -0.00581 0.00000 0.00000 0.00000 + C 5.33395 2.30523 -0.40203 0.02111 -0.01161 0.02806 -1172.10793 -338.38038 -815.97170 0.00536 0.00000 0.00000 0.00000 + C 3.28840 3.62155 -0.42360 -0.07905 -0.06114 0.02531 285.37939 589.37757 402.69057 0.00175 0.00000 0.00000 0.00000 + C 4.63278 3.49661 -0.23931 0.04938 0.06348 -0.04177 -1119.33766 -1416.61906 -614.15513 0.00291 0.00000 0.00000 0.00000 + C 5.97551 2.66878 10.41699 0.02151 -0.06645 -0.04053 -201.96699 197.98356 -2219.88436 -0.01549 0.00000 0.00000 0.00000 + C 0.35295 2.51602 10.42199 -0.00944 0.01811 0.01062 -557.54723 894.47551 1763.71221 0.00008 0.00000 0.00000 0.00000 + C 6.75409 3.84455 10.21216 -0.01918 -0.01113 0.03623 1782.25111 -801.72282 286.96981 -0.00641 0.00000 0.00000 0.00000 + C -0.34289 3.76318 10.45179 -0.03500 -0.00862 -0.02798 597.46259 -1045.65259 1449.97992 -0.00558 0.00000 0.00000 0.00000 +32 +time= 446.000 (fs) Energy= -186.45130 (Hartree) Temperature= 911.817 (Given Temp.= 684.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.75242 -0.09643 -0.25938 0.03080 -0.00712 -0.02748 -823.27598 109.19899 357.68411 0.02823 0.00000 0.00000 0.00000 + C 1.07766 -0.06208 -0.34854 0.03874 -0.05259 -0.02261 -954.67728 -29.93530 723.03769 0.00031 0.00000 0.00000 0.00000 + C 7.49963 1.08784 -0.22633 -0.02946 0.06420 -0.02180 -36.86959 88.88794 416.10235 -0.01508 0.00000 0.00000 0.00000 + C 0.37317 1.12725 -0.25564 0.01022 0.00647 -0.00327 -748.93402 333.39798 990.44271 0.02340 0.00000 0.00000 0.00000 + C 1.71259 0.13984 10.22590 0.04000 -0.01371 0.05129 -323.03328 -580.07446 1357.90816 -0.02031 0.00000 0.00000 0.00000 + C 4.58511 0.09015 10.30784 0.00908 -0.00618 -0.01559 622.95660 1205.80743 -1396.38898 -0.00432 0.00000 0.00000 0.00000 + C 2.43352 1.36791 10.39555 0.01963 -0.02125 -0.00457 1075.42245 -27.06442 290.56579 0.00914 0.00000 0.00000 0.00000 + C 3.88038 1.31727 10.49026 -0.02657 -0.02297 -0.03253 257.28026 -248.82366 -669.26181 -0.01173 0.00000 0.00000 0.00000 + C 6.77272 2.38692 -0.39827 -0.01729 -0.06269 0.00505 550.76885 -64.18251 -607.76911 -0.01737 0.00000 0.00000 0.00000 + C 1.11185 2.34218 -0.29595 -0.09376 0.04079 -0.02200 401.58479 527.20441 948.66737 0.00689 0.00000 0.00000 0.00000 + C 7.42562 3.60713 -0.51818 0.05338 -0.00176 0.03138 -712.80999 5.68885 850.52986 0.00501 0.00000 0.00000 0.00000 + C 0.36758 3.62785 -0.51180 0.00097 -0.02550 0.03319 -90.42352 1281.53963 -130.03561 -0.03187 0.00000 0.00000 0.00000 + C 1.76217 2.59281 10.43565 0.00658 0.01140 -0.00432 -252.61384 294.69652 -477.41379 0.00733 0.00000 0.00000 0.00000 + C 4.54787 2.52168 10.36113 0.04478 0.03656 -0.00126 1511.24275 -726.54208 88.02175 0.02401 0.00000 0.00000 0.00000 + C 2.50585 3.84369 10.33159 -0.04828 -0.02239 -0.01664 1535.87989 474.80274 346.96278 -0.00533 0.00000 0.00000 0.00000 + C 3.90176 3.74142 10.18207 -0.02434 0.04964 0.03632 -645.26530 171.80844 -685.69523 0.00434 0.00000 0.00000 0.00000 + C 2.57238 -0.11776 -0.45659 -0.04694 0.05373 0.03126 -368.61173 -696.88537 -1194.40317 -0.01181 0.00000 0.00000 0.00000 + C 5.39170 -0.12377 -0.32862 -0.07679 -0.03915 0.01660 606.12119 -487.95183 -371.74984 -0.01373 0.00000 0.00000 0.00000 + C 3.22504 1.17208 -0.30469 -0.02305 -0.06826 -0.01021 604.56499 1032.42178 -817.52603 0.00953 0.00000 0.00000 0.00000 + C 4.61954 1.04719 -0.34000 0.03073 0.05155 -0.00005 -1322.39847 -478.51300 -1586.90502 0.00477 0.00000 0.00000 0.00000 + C 5.99980 0.14788 10.16814 0.02314 0.00310 0.01969 -196.64392 301.12307 -135.97895 0.00691 0.00000 0.00000 0.00000 + C 0.31636 0.07123 10.47782 0.02742 -0.00301 -0.02830 470.50554 -527.33563 912.04795 0.02358 0.00000 0.00000 0.00000 + C 6.70136 1.39313 10.26398 0.01062 -0.00646 0.02988 1166.14223 622.56201 -45.14271 -0.01519 0.00000 0.00000 0.00000 + C -0.35939 1.27745 10.43730 -0.04441 0.05160 -0.01338 -341.33100 457.37199 514.25267 -0.00636 0.00000 0.00000 0.00000 + C 2.43435 2.33136 -0.27330 0.12082 0.05072 -0.01919 -1403.71052 -856.42296 115.99354 -0.00131 0.00000 0.00000 0.00000 + C 5.32342 2.30147 -0.40882 0.03090 -0.01531 0.02670 -1053.69517 -376.34554 -678.96007 0.00258 0.00000 0.00000 0.00000 + C 3.28795 3.62479 -0.41866 -0.08924 -0.06615 0.02149 -44.84558 323.86135 494.88419 0.00426 0.00000 0.00000 0.00000 + C 4.62390 3.48542 -0.24698 0.06009 0.07103 -0.03927 -887.12799 -1118.68855 -767.42475 0.00619 0.00000 0.00000 0.00000 + C 5.97443 2.66800 10.39375 0.03389 -0.06565 -0.03338 -108.69142 -78.40308 -2323.79589 -0.00820 0.00000 0.00000 0.00000 + C 0.34714 2.52546 10.43958 0.00278 0.00175 0.00728 -580.64746 943.66861 1758.44523 0.00404 0.00000 0.00000 0.00000 + C 6.77064 3.83630 10.21643 -0.03758 0.00005 0.03264 1654.87962 -824.96629 426.89108 -0.01085 0.00000 0.00000 0.00000 + C -0.33850 3.75266 10.46475 -0.03680 0.00746 -0.02743 438.25691 -1051.90707 1296.01372 0.00294 0.00000 0.00000 0.00000 +32 +time= 447.000 (fs) Energy= -186.44489 (Hartree) Temperature= 808.274 (Given Temp.= 684.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74568 -0.09566 -0.25703 0.03806 -0.00725 -0.02659 -673.44651 76.98817 235.20281 0.02888 0.00000 0.00000 0.00000 + C 1.06997 -0.06452 -0.34245 0.04318 -0.04196 -0.02359 -768.59780 -243.25057 609.59565 0.00307 0.00000 0.00000 0.00000 + C 7.49807 1.09132 -0.22317 -0.03237 0.06078 -0.02220 -155.79474 347.79161 315.06506 -0.01271 0.00000 0.00000 0.00000 + C 0.36631 1.13075 -0.24616 0.01653 0.00678 -0.00395 -685.13299 349.89284 947.86042 0.02041 0.00000 0.00000 0.00000 + C 1.71108 0.13365 10.24117 0.04867 -0.00544 0.04823 -150.55832 -618.72004 1526.68073 -0.01755 0.00000 0.00000 0.00000 + C 4.59152 0.10160 10.29366 0.00253 -0.02026 -0.01368 641.48476 1144.93145 -1418.45625 -0.00229 0.00000 0.00000 0.00000 + C 2.44476 1.36679 10.39818 0.00299 -0.01745 -0.00562 1123.52311 -112.80685 263.40145 0.00538 0.00000 0.00000 0.00000 + C 3.88179 1.31392 10.48244 -0.01885 -0.01386 -0.03119 141.44163 -335.02413 -781.87140 -0.00540 0.00000 0.00000 0.00000 + C 6.77736 2.38374 -0.40396 -0.02719 -0.06044 0.00717 464.02949 -317.62271 -569.11214 -0.01905 0.00000 0.00000 0.00000 + C 1.11192 2.34896 -0.28764 -0.10528 0.03590 -0.02330 7.76408 677.76025 831.01287 0.00511 0.00000 0.00000 0.00000 + C 7.42087 3.60711 -0.50864 0.05642 0.00036 0.02884 -474.28206 -1.62131 953.24037 0.00487 0.00000 0.00000 0.00000 + C 0.36674 3.63925 -0.51171 -0.00397 -0.03621 0.03559 -83.81518 1139.73934 9.07102 -0.03034 0.00000 0.00000 0.00000 + C 1.75999 2.59613 10.43085 0.01484 0.00621 -0.00045 -218.35026 332.41909 -480.79297 0.00005 0.00000 0.00000 0.00000 + C 4.56436 2.51612 10.36194 0.02254 0.04732 -0.00666 1648.87849 -556.10439 80.34107 0.01776 0.00000 0.00000 0.00000 + C 2.51878 3.84739 10.33428 -0.06623 -0.02761 -0.01533 1293.73925 369.56586 268.96448 0.00255 0.00000 0.00000 0.00000 + C 3.89451 3.74511 10.17690 0.00176 0.04226 0.03718 -725.30796 368.92719 -517.39297 -0.00039 0.00000 0.00000 0.00000 + C 2.56689 -0.12234 -0.46691 -0.04383 0.06023 0.03509 -548.89148 -457.35683 -1031.63682 -0.01798 0.00000 0.00000 0.00000 + C 5.39446 -0.13010 -0.33155 -0.09069 -0.03444 0.01414 275.37140 -632.97753 -293.06523 -0.01602 0.00000 0.00000 0.00000 + C 3.22996 1.17931 -0.31303 -0.03968 -0.07977 -0.01102 492.74564 723.80746 -834.84826 0.01087 0.00000 0.00000 0.00000 + C 4.60796 1.04464 -0.35540 0.04647 0.04806 0.00203 -1158.05094 -254.36188 -1540.02903 0.00606 0.00000 0.00000 0.00000 + C 5.99884 0.15093 10.16762 0.03757 0.00006 0.01901 -96.58640 304.82585 -51.69754 0.00073 0.00000 0.00000 0.00000 + C 0.32205 0.06599 10.48552 0.01758 0.00518 -0.02648 568.24884 -523.96512 769.80951 0.01600 0.00000 0.00000 0.00000 + C 6.71311 1.39891 10.26476 -0.00096 -0.01470 0.02653 1174.85615 577.81365 77.96676 -0.01074 0.00000 0.00000 0.00000 + C -0.36451 1.28399 10.44175 -0.03132 0.04094 -0.01136 -512.11066 654.03600 444.56613 -0.00953 0.00000 0.00000 0.00000 + C 2.42565 2.32512 -0.27296 0.13208 0.05715 -0.01871 -870.02075 -624.45636 34.46714 0.00205 0.00000 0.00000 0.00000 + C 5.31445 2.29719 -0.41432 0.03854 -0.01674 0.02486 -896.60467 -427.55167 -550.03135 0.00044 0.00000 0.00000 0.00000 + C 3.28388 3.62524 -0.41298 -0.09303 -0.06775 0.01804 -407.02130 44.82782 567.81307 0.00574 0.00000 0.00000 0.00000 + C 4.61774 3.47746 -0.25603 0.06481 0.07531 -0.03679 -616.07287 -796.20710 -904.57915 0.00861 0.00000 0.00000 0.00000 + C 5.97475 2.66457 10.36984 0.04552 -0.06193 -0.02618 32.58600 -343.49278 -2390.87006 -0.00100 0.00000 0.00000 0.00000 + C 0.34162 2.53469 10.45694 0.01489 -0.01490 0.00392 -552.14671 922.86999 1736.08900 0.00790 0.00000 0.00000 0.00000 + C 6.78516 3.82829 10.22190 -0.05406 0.00936 0.02849 1452.76657 -800.30945 547.26376 -0.01515 0.00000 0.00000 0.00000 + C -0.33575 3.74276 10.47621 -0.03755 0.02480 -0.02639 275.35619 -990.36787 1145.97188 0.01169 0.00000 0.00000 0.00000 +32 +time= 448.000 (fs) Energy= -186.44339 (Hartree) Temperature= 732.510 (Given Temp.= 683.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74070 -0.09521 -0.25583 0.04105 -0.00720 -0.02551 -497.81690 45.13149 119.77669 0.02804 0.00000 0.00000 0.00000 + C 1.06428 -0.06858 -0.33750 0.04562 -0.02806 -0.02366 -569.18598 -406.59684 494.87882 0.00517 0.00000 0.00000 0.00000 + C 7.49524 1.09716 -0.22102 -0.03355 0.05384 -0.02233 -282.78964 584.53109 215.04720 -0.00931 0.00000 0.00000 0.00000 + C 0.36035 1.13442 -0.23714 0.02156 0.00621 -0.00490 -596.76160 366.75878 902.68740 0.01720 0.00000 0.00000 0.00000 + C 1.71160 0.12743 10.25793 0.05427 0.00215 0.04443 52.22360 -621.82322 1676.13824 -0.01419 0.00000 0.00000 0.00000 + C 4.59784 0.11187 10.27935 -0.00333 -0.03198 -0.01154 632.08470 1027.26604 -1430.49432 -0.00028 0.00000 0.00000 0.00000 + C 2.45577 1.36498 10.40050 -0.01256 -0.01316 -0.00624 1101.16128 -180.38875 232.47799 0.00198 0.00000 0.00000 0.00000 + C 3.88240 1.31011 10.47359 -0.00944 -0.00315 -0.02975 60.34097 -381.14696 -884.75707 0.00044 0.00000 0.00000 0.00000 + C 6.78075 2.37820 -0.40918 -0.03405 -0.05394 0.00895 339.08290 -553.90133 -522.39540 -0.02005 0.00000 0.00000 0.00000 + C 1.10771 2.35699 -0.28054 -0.10408 0.02980 -0.02397 -421.06123 803.10016 710.66915 0.00240 0.00000 0.00000 0.00000 + C 7.41857 3.60711 -0.49823 0.05618 0.00094 0.02632 -229.99536 -0.10383 1041.39361 0.00418 0.00000 0.00000 0.00000 + C 0.36577 3.64882 -0.51017 -0.00874 -0.04629 0.03729 -97.38808 957.28751 153.74326 -0.02666 0.00000 0.00000 0.00000 + C 1.75848 2.59961 10.42617 0.02129 0.00022 0.00320 -151.23182 347.47766 -467.79242 -0.00724 0.00000 0.00000 0.00000 + C 4.58126 2.51265 10.36245 -0.00015 0.05357 -0.01138 1689.95922 -346.35992 50.79736 0.01096 0.00000 0.00000 0.00000 + C 2.52863 3.84985 10.33626 -0.08090 -0.03150 -0.01349 984.34920 245.79228 198.33448 0.01020 0.00000 0.00000 0.00000 + C 3.88755 3.75041 10.17340 0.02658 0.03431 0.03699 -695.82894 529.62223 -350.08550 -0.00455 0.00000 0.00000 0.00000 + C 2.55978 -0.12432 -0.47548 -0.04001 0.06106 0.03810 -710.44870 -198.09764 -857.02596 -0.02266 0.00000 0.00000 0.00000 + C 5.39343 -0.13764 -0.33381 -0.09696 -0.02855 0.01137 -102.29436 -753.73576 -226.44944 -0.01736 0.00000 0.00000 0.00000 + C 3.23313 1.18308 -0.32157 -0.05267 -0.08570 -0.01140 316.05611 376.80431 -854.00181 0.01291 0.00000 0.00000 0.00000 + C 4.59863 1.04413 -0.37025 0.05839 0.04227 0.00417 -933.28280 -50.87586 -1484.39414 0.00715 0.00000 0.00000 0.00000 + C 5.99943 0.15389 10.16790 0.04871 -0.00323 0.01846 59.33105 295.68749 27.32506 -0.00528 0.00000 0.00000 0.00000 + C 0.32827 0.06112 10.49190 0.00716 0.01315 -0.02450 622.35526 -486.76795 638.39237 0.00786 0.00000 0.00000 0.00000 + C 6.72446 1.40391 10.26660 -0.01226 -0.02226 0.02254 1134.85973 500.19839 183.61253 -0.00539 0.00000 0.00000 0.00000 + C -0.37075 1.29200 10.44559 -0.01612 0.02921 -0.00893 -623.88754 800.59103 384.71790 -0.01242 0.00000 0.00000 0.00000 + C 2.42260 2.32139 -0.27339 0.13019 0.06149 -0.01813 -305.57500 -372.61246 -42.70945 0.00369 0.00000 0.00000 0.00000 + C 5.30733 2.29237 -0.41864 0.04401 -0.01574 0.02271 -712.13345 -482.54531 -431.88390 -0.00085 0.00000 0.00000 0.00000 + C 3.27615 3.62292 -0.40674 -0.09017 -0.06656 0.01490 -773.23995 -232.37041 623.83282 0.00617 0.00000 0.00000 0.00000 + C 4.61441 3.47281 -0.26629 0.06317 0.07655 -0.03434 -333.30755 -465.14975 -1026.49840 0.00999 0.00000 0.00000 0.00000 + C 5.97692 2.65871 10.34560 0.05514 -0.05563 -0.01912 216.88098 -585.04632 -2423.89873 0.00562 0.00000 0.00000 0.00000 + C 0.33687 2.54303 10.47392 0.02596 -0.03023 0.00058 -474.54048 833.83394 1698.72369 0.01122 0.00000 0.00000 0.00000 + C 6.79704 3.82092 10.22837 -0.06762 0.01675 0.02402 1188.05724 -737.58928 646.46940 -0.01897 0.00000 0.00000 0.00000 + C -0.33461 3.73417 10.48625 -0.03699 0.04169 -0.02507 114.02714 -858.97081 1003.36857 0.02003 0.00000 0.00000 0.00000 +32 +time= 449.000 (fs) Energy= -186.44820 (Hartree) Temperature= 697.780 (Given Temp.= 683.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73755 -0.09506 -0.25571 0.03935 -0.00717 -0.02432 -315.16860 14.41939 12.24601 0.02564 0.00000 0.00000 0.00000 + C 1.06062 -0.07366 -0.33367 0.04611 -0.01228 -0.02294 -365.70949 -508.13800 383.16792 0.00663 0.00000 0.00000 0.00000 + C 7.49114 1.10502 -0.21985 -0.03262 0.04360 -0.02208 -410.46763 785.43406 117.50140 -0.00495 0.00000 0.00000 0.00000 + C 0.35544 1.13823 -0.22859 0.02488 0.00507 -0.00615 -490.37326 380.57859 854.63560 0.01390 0.00000 0.00000 0.00000 + C 1.71432 0.12150 10.27598 0.05636 0.00879 0.04005 271.51096 -593.69728 1804.71070 -0.01048 0.00000 0.00000 0.00000 + C 4.60383 0.12052 10.26502 -0.00787 -0.04089 -0.00927 598.84420 865.04735 -1432.80810 0.00166 0.00000 0.00000 0.00000 + C 2.46593 1.36270 10.40250 -0.02580 -0.00892 -0.00645 1015.74919 -228.33965 199.87630 -0.00095 0.00000 0.00000 0.00000 + C 3.88260 1.30629 10.46381 0.00059 0.00798 -0.02830 20.06024 -382.08189 -978.21205 0.00558 0.00000 0.00000 0.00000 + C 6.78265 2.37064 -0.41388 -0.03829 -0.04346 0.01044 189.97016 -756.15321 -469.65296 -0.02031 0.00000 0.00000 0.00000 + C 1.09940 2.36599 -0.27463 -0.09104 0.02249 -0.02414 -831.50345 899.35144 590.99037 -0.00100 0.00000 0.00000 0.00000 + C 7.41863 3.60715 -0.48707 0.05284 0.00015 0.02374 5.88094 3.72811 1116.08529 0.00308 0.00000 0.00000 0.00000 + C 0.36447 3.65621 -0.50716 -0.01300 -0.05501 0.03834 -129.87680 739.02861 300.74802 -0.02125 0.00000 0.00000 0.00000 + C 1.75788 2.60298 10.42177 0.02551 -0.00599 0.00662 -59.82680 337.53526 -440.17180 -0.01377 0.00000 0.00000 0.00000 + C 4.59762 2.51148 10.36247 -0.02108 0.05572 -0.01540 1636.67675 -117.54251 2.92373 0.00419 0.00000 0.00000 0.00000 + C 2.53487 3.85095 10.33763 -0.09037 -0.03412 -0.01138 624.42257 109.92547 137.27780 0.01692 0.00000 0.00000 0.00000 + C 3.88189 3.75693 10.17151 0.04754 0.02646 0.03600 -565.91992 652.73772 -188.58344 -0.00814 0.00000 0.00000 0.00000 + C 2.55127 -0.12375 -0.48223 -0.03557 0.05701 0.04033 -851.09043 56.57939 -675.21167 -0.02565 0.00000 0.00000 0.00000 + C 5.38850 -0.14610 -0.33554 -0.09499 -0.02164 0.00850 -493.68554 -846.42286 -173.07578 -0.01786 0.00000 0.00000 0.00000 + C 3.23404 1.18325 -0.33031 -0.06085 -0.08665 -0.01143 91.87558 16.26592 -873.72326 0.01529 0.00000 0.00000 0.00000 + C 4.59196 1.04536 -0.38446 0.06522 0.03463 0.00645 -666.47304 122.73588 -1421.10825 0.00809 0.00000 0.00000 0.00000 + C 6.00199 0.15662 10.16891 0.05581 -0.00681 0.01801 255.78775 273.30376 101.63150 -0.01097 0.00000 0.00000 0.00000 + C 0.33459 0.05694 10.49709 -0.00265 0.02031 -0.02234 632.13852 -418.08340 518.81186 -0.00025 0.00000 0.00000 0.00000 + C 6.73495 1.40785 10.26929 -0.02263 -0.02890 0.01814 1049.59430 394.00260 269.65799 0.00063 0.00000 0.00000 0.00000 + C -0.37745 1.30094 10.44896 0.00027 0.01732 -0.00623 -669.97989 894.50472 336.39734 -0.01463 0.00000 0.00000 0.00000 + C 2.42494 2.32028 -0.27454 0.11595 0.06380 -0.01734 233.86198 -110.73138 -115.12456 0.00365 0.00000 0.00000 0.00000 + C 5.30222 2.28705 -0.42190 0.04740 -0.01233 0.02026 -510.77803 -531.54528 -325.96061 -0.00128 0.00000 0.00000 0.00000 + C 3.26499 3.61796 -0.40009 -0.08098 -0.06273 0.01179 -1116.10105 -496.02556 665.02924 0.00574 0.00000 0.00000 0.00000 + C 4.61375 3.47142 -0.27763 0.05564 0.07461 -0.03181 -65.74849 -139.07239 -1134.24379 0.01028 0.00000 0.00000 0.00000 + C 5.98127 2.65078 10.32134 0.06145 -0.04720 -0.01207 434.56785 -793.21978 -2426.09487 0.01120 0.00000 0.00000 0.00000 + C 0.33333 2.54988 10.49040 0.03493 -0.04230 -0.00268 -354.02884 684.80274 1648.13425 0.01366 0.00000 0.00000 0.00000 + C 6.80580 3.81445 10.23561 -0.07751 0.02242 0.01934 875.84854 -646.42033 724.07815 -0.02189 0.00000 0.00000 0.00000 + C -0.33501 3.72755 10.49495 -0.03478 0.05605 -0.02364 -40.05828 -662.50751 870.06768 0.02724 0.00000 0.00000 0.00000 +32 +time= 450.000 (fs) Energy= -186.45909 (Hartree) Temperature= 705.830 (Given Temp.= 683.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73610 -0.09522 -0.25658 0.03344 -0.00729 -0.02307 -145.10865 -15.20359 -87.11090 0.02173 0.00000 0.00000 0.00000 + C 1.05895 -0.07908 -0.33089 0.04443 0.00373 -0.02164 -166.59188 -542.20673 277.81036 0.00743 0.00000 0.00000 0.00000 + C 7.48584 1.11440 -0.21961 -0.02939 0.03031 -0.02139 -530.35184 938.25550 23.93192 0.00020 0.00000 0.00000 0.00000 + C 0.35171 1.14212 -0.22056 0.02621 0.00372 -0.00764 -373.72303 389.29619 802.82986 0.01044 0.00000 0.00000 0.00000 + C 1.71924 0.11610 10.29509 0.05465 0.01440 0.03518 492.41245 -539.33465 1911.17691 -0.00666 0.00000 0.00000 0.00000 + C 4.60931 0.12723 10.25077 -0.01066 -0.04675 -0.00683 548.06214 671.54897 -1425.64772 0.00354 0.00000 0.00000 0.00000 + C 2.47472 1.36012 10.40418 -0.03577 -0.00500 -0.00622 878.94872 -257.50877 167.36994 -0.00331 0.00000 0.00000 0.00000 + C 3.88282 1.30291 10.45318 0.01010 0.01843 -0.02686 21.83955 -337.62181 -1062.75802 0.00983 0.00000 0.00000 0.00000 + C 6.78293 2.36155 -0.41800 -0.04044 -0.02971 0.01161 28.22661 -909.33194 -412.46261 -0.01969 0.00000 0.00000 0.00000 + C 1.08764 2.37561 -0.26988 -0.06958 0.01411 -0.02397 -1175.94784 962.69211 474.23498 -0.00458 0.00000 0.00000 0.00000 + C 7.42084 3.60719 -0.47529 0.04669 -0.00155 0.02108 220.77865 4.22458 1177.73730 0.00173 0.00000 0.00000 0.00000 + C 0.36268 3.66113 -0.50269 -0.01624 -0.06138 0.03880 -178.69506 491.98690 447.36779 -0.01471 0.00000 0.00000 0.00000 + C 1.75834 2.60601 10.41777 0.02740 -0.01207 0.00972 45.90253 302.59803 -399.43806 -0.01891 0.00000 0.00000 0.00000 + C 4.61262 2.51261 10.36188 -0.03834 0.05468 -0.01887 1499.63344 112.91397 -59.86913 -0.00213 0.00000 0.00000 0.00000 + C 2.53724 3.85062 10.33850 -0.09304 -0.03559 -0.00930 237.08858 -32.39932 86.65830 0.02210 0.00000 0.00000 0.00000 + C 3.87835 3.76433 10.17115 0.06250 0.01902 0.03447 -354.68671 739.96046 -36.17711 -0.01116 0.00000 0.00000 0.00000 + C 2.54158 -0.12088 -0.48713 -0.03071 0.04892 0.04186 -969.15542 286.82343 -489.92803 -0.02690 0.00000 0.00000 0.00000 + C 5.37985 -0.15518 -0.33687 -0.08523 -0.01356 0.00565 -864.80553 -907.96301 -133.06391 -0.01755 0.00000 0.00000 0.00000 + C 3.23246 1.17988 -0.33924 -0.06341 -0.08305 -0.01122 -158.61775 -336.89079 -892.88835 0.01734 0.00000 0.00000 0.00000 + C 4.58816 1.04796 -0.39796 0.06600 0.02569 0.00881 -380.15851 259.83060 -1350.35958 0.00876 0.00000 0.00000 0.00000 + C 6.00674 0.15899 10.17063 0.05834 -0.01075 0.01757 474.91650 237.02489 171.72310 -0.01620 0.00000 0.00000 0.00000 + C 0.34061 0.05372 10.50120 -0.01107 0.02634 -0.02011 601.59352 -322.35026 411.64040 -0.00778 0.00000 0.00000 0.00000 + C 6.74420 1.41050 10.27264 -0.03130 -0.03453 0.01353 924.63436 264.04749 335.04119 0.00704 0.00000 0.00000 0.00000 + C -0.38393 1.31031 10.45196 0.01684 0.00587 -0.00342 -647.85990 936.97935 300.48801 -0.01589 0.00000 0.00000 0.00000 + C 2.43192 2.32181 -0.27636 0.09255 0.06351 -0.01618 698.43801 152.37965 -182.08755 0.00245 0.00000 0.00000 0.00000 + C 5.29920 2.28140 -0.42423 0.04879 -0.00657 0.01762 -301.85412 -565.06147 -233.29535 -0.00097 0.00000 0.00000 0.00000 + C 3.25088 3.61060 -0.39317 -0.06631 -0.05596 0.00844 -1410.67370 -735.78527 692.15522 0.00474 0.00000 0.00000 0.00000 + C 4.61538 3.47311 -0.28992 0.04325 0.06910 -0.02898 162.75966 168.93395 -1228.17557 0.00958 0.00000 0.00000 0.00000 + C 5.98798 2.64118 10.29735 0.06325 -0.03722 -0.00494 671.07981 -960.48305 -2399.22084 0.01539 0.00000 0.00000 0.00000 + C 0.33133 2.55479 10.50626 0.04076 -0.04949 -0.00596 -200.76653 491.21038 1585.59628 0.01496 0.00000 0.00000 0.00000 + C 6.81113 3.80910 10.24341 -0.08325 0.02655 0.01464 532.98745 -534.91031 780.11264 -0.02355 0.00000 0.00000 0.00000 + C -0.33681 3.72341 10.50241 -0.03059 0.06610 -0.02213 -180.30553 -413.65546 746.60853 0.03273 0.00000 0.00000 0.00000 +32 +time= 451.000 (fs) Energy= -186.47426 (Hartree) Temperature= 747.123 (Given Temp.= 682.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73606 -0.09566 -0.25836 0.02458 -0.00764 -0.02172 -4.43790 -44.40144 -178.27358 0.01653 0.00000 0.00000 0.00000 + C 1.05915 -0.08418 -0.32908 0.04022 0.01836 -0.01993 19.48546 -509.93478 180.95868 0.00758 0.00000 0.00000 0.00000 + C 7.47950 1.12472 -0.22025 -0.02382 0.01450 -0.02021 -633.22016 1032.01864 -63.90762 0.00574 0.00000 0.00000 0.00000 + C 0.34915 1.14604 -0.21310 0.02553 0.00240 -0.00932 -255.26011 392.17710 746.39988 0.00668 0.00000 0.00000 0.00000 + C 1.72624 0.11147 10.31503 0.04921 0.01889 0.03010 699.29816 -463.73746 1994.04862 -0.00292 0.00000 0.00000 0.00000 + C 4.61419 0.13184 10.23668 -0.01149 -0.04938 -0.00421 487.41068 460.15580 -1408.51658 0.00531 0.00000 0.00000 0.00000 + C 2.48177 1.35743 10.40554 -0.04182 -0.00172 -0.00569 705.69033 -269.75363 136.75498 -0.00510 0.00000 0.00000 0.00000 + C 3.88344 1.30039 10.44180 0.01814 0.02735 -0.02543 62.26925 -251.99872 -1138.59546 0.01306 0.00000 0.00000 0.00000 + C 6.78156 2.35153 -0.42153 -0.04096 -0.01353 0.01256 -137.22408 -1001.55738 -352.24787 -0.01810 0.00000 0.00000 0.00000 + C 1.07342 2.38551 -0.26627 -0.04394 0.00496 -0.02342 -1421.99258 989.76383 361.72019 -0.00774 0.00000 0.00000 0.00000 + C 7.42488 3.60717 -0.46303 0.03810 -0.00362 0.01829 403.81561 -2.21440 1226.35730 0.00025 0.00000 0.00000 0.00000 + C 0.36029 3.66340 -0.49678 -0.01807 -0.06426 0.03877 -239.11467 226.70490 591.13148 -0.00771 0.00000 0.00000 0.00000 + C 1.75990 2.60845 10.41430 0.02693 -0.01775 0.01249 155.96897 243.93896 -347.32483 -0.02224 0.00000 0.00000 0.00000 + C 4.62558 2.51593 10.36053 -0.05052 0.05124 -0.02195 1296.35724 331.85510 -134.81562 -0.00769 0.00000 0.00000 0.00000 + C 2.53575 3.84886 10.33896 -0.08804 -0.03591 -0.00747 -148.97198 -176.21049 46.06493 0.02536 0.00000 0.00000 0.00000 + C 3.87746 3.77227 10.17220 0.07011 0.01203 0.03274 -89.13442 794.03557 105.21598 -0.01359 0.00000 0.00000 0.00000 + C 2.53094 -0.11612 -0.49017 -0.02559 0.03753 0.04260 -1063.57024 476.83583 -304.17005 -0.02645 0.00000 0.00000 0.00000 + C 5.36801 -0.16453 -0.33793 -0.06904 -0.00407 0.00286 -1184.37049 -934.51435 -105.89804 -0.01628 0.00000 0.00000 0.00000 + C 3.22834 1.17323 -0.34834 -0.06010 -0.07505 -0.01076 -411.62310 -664.24826 -910.42365 0.01833 0.00000 0.00000 0.00000 + C 4.58717 1.05152 -0.41068 0.06057 0.01589 0.01123 -99.57688 356.19435 -1271.97238 0.00897 0.00000 0.00000 0.00000 + C 6.01371 0.16085 10.17301 0.05622 -0.01494 0.01706 697.38472 185.81703 237.77358 -0.02078 0.00000 0.00000 0.00000 + C 0.34598 0.05167 10.50437 -0.01755 0.03109 -0.01781 537.57875 -204.99411 316.78274 -0.01427 0.00000 0.00000 0.00000 + C 6.75188 1.41165 10.27644 -0.03745 -0.03913 0.00898 768.12155 115.22788 379.50354 0.01355 0.00000 0.00000 0.00000 + C -0.38952 1.31962 10.45473 0.03237 -0.00473 -0.00064 -558.88733 931.31232 277.05593 -0.01612 0.00000 0.00000 0.00000 + C 2.44245 2.32587 -0.27878 0.06403 0.05953 -0.01467 1053.07456 406.03004 -242.22501 0.00088 0.00000 0.00000 0.00000 + C 5.29826 2.27566 -0.42578 0.04828 0.00118 0.01481 -93.79246 -573.97828 -154.28524 -0.00022 0.00000 0.00000 0.00000 + C 3.23452 3.60120 -0.38612 -0.04734 -0.04575 0.00464 -1636.03592 -940.31032 704.66164 0.00349 0.00000 0.00000 0.00000 + C 4.61872 3.47755 -0.30299 0.02752 0.05956 -0.02571 333.64264 444.79524 -1307.40851 0.00806 0.00000 0.00000 0.00000 + C 5.99705 2.63036 10.27391 0.05971 -0.02617 0.00204 907.33948 -1081.68492 -2343.72067 0.01797 0.00000 0.00000 0.00000 + C 0.33104 2.55753 10.52137 0.04289 -0.05076 -0.00930 -28.57283 274.31594 1511.31828 0.01504 0.00000 0.00000 0.00000 + C 6.81291 3.80500 10.25156 -0.08445 0.02921 0.01011 177.41891 -410.00204 815.05268 -0.02373 0.00000 0.00000 0.00000 + C -0.33980 3.72209 10.50874 -0.02442 0.07067 -0.02062 -299.07117 -131.63797 632.98466 0.03612 0.00000 0.00000 0.00000 +32 +time= 452.000 (fs) Energy= -186.49084 (Hartree) Temperature= 803.698 (Given Temp.= 682.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73701 -0.09640 -0.26097 0.01439 -0.00818 -0.02020 95.71442 -74.07387 -260.95418 0.01032 0.00000 0.00000 0.00000 + C 1.06097 -0.08837 -0.32814 0.03319 0.03015 -0.01794 182.52703 -418.87798 94.02440 0.00707 0.00000 0.00000 0.00000 + C 7.47241 1.13530 -0.22169 -0.01614 -0.00302 -0.01856 -709.78099 1057.89796 -144.14249 0.01120 0.00000 0.00000 0.00000 + C 0.34772 1.14993 -0.20625 0.02296 0.00121 -0.01118 -143.19923 389.35710 684.47749 0.00256 0.00000 0.00000 0.00000 + C 1.73501 0.10774 10.33555 0.04043 0.02216 0.02509 877.10924 -372.01209 2052.47596 0.00057 0.00000 0.00000 0.00000 + C 4.61844 0.13428 10.22288 -0.01044 -0.04878 -0.00134 425.06397 244.51793 -1380.50845 0.00688 0.00000 0.00000 0.00000 + C 2.48690 1.35475 10.40664 -0.04358 0.00087 -0.00494 512.93893 -268.10779 109.15511 -0.00631 0.00000 0.00000 0.00000 + C 3.88478 1.29907 10.42974 0.02388 0.03419 -0.02412 134.08306 -132.64683 -1205.59655 0.01509 0.00000 0.00000 0.00000 + C 6.77857 2.34129 -0.42442 -0.04014 0.00390 0.01325 -299.42834 -1024.45700 -289.91567 -0.01551 0.00000 0.00000 0.00000 + C 1.05787 2.39529 -0.26372 -0.01784 -0.00471 -0.02241 -1555.10622 978.20713 254.78876 -0.01005 0.00000 0.00000 0.00000 + C 7.43034 3.60700 -0.45041 0.02756 -0.00557 0.01537 545.88936 -16.86932 1261.38076 -0.00125 0.00000 0.00000 0.00000 + C 0.35724 3.66298 -0.48948 -0.01800 -0.06280 0.03827 -304.95255 -41.97387 729.84217 -0.00083 0.00000 0.00000 0.00000 + C 1.76250 2.61009 10.41144 0.02429 -0.02284 0.01488 260.53970 163.91741 -285.40748 -0.02356 0.00000 0.00000 0.00000 + C 4.63608 2.52122 10.35833 -0.05691 0.04606 -0.02476 1049.28144 529.67899 -219.84411 -0.01228 0.00000 0.00000 0.00000 + C 2.53073 3.84569 10.33910 -0.07567 -0.03491 -0.00600 -502.33927 -316.65841 14.14881 0.02658 0.00000 0.00000 0.00000 + C 3.87945 3.78045 10.17455 0.07016 0.00540 0.03089 198.95973 817.49228 234.98558 -0.01535 0.00000 0.00000 0.00000 + C 2.51961 -0.10997 -0.49138 -0.02030 0.02370 0.04253 -1133.51909 614.22702 -121.16138 -0.02447 0.00000 0.00000 0.00000 + C 5.35373 -0.17374 -0.33884 -0.04824 0.00700 0.00011 -1427.20976 -921.09966 -90.92675 -0.01390 0.00000 0.00000 0.00000 + C 3.22191 1.16375 -0.35759 -0.05141 -0.06278 -0.01000 -642.91431 -948.24610 -925.06608 0.01770 0.00000 0.00000 0.00000 + C 4.58867 1.05562 -0.42254 0.04966 0.00572 0.01361 150.05379 409.40779 -1185.55566 0.00852 0.00000 0.00000 0.00000 + C 6.02275 0.16204 10.17600 0.04972 -0.01919 0.01634 903.75726 119.08587 299.49755 -0.02447 0.00000 0.00000 0.00000 + C 0.35047 0.05095 10.50671 -0.02178 0.03452 -0.01545 448.96322 -71.93286 234.13041 -0.01937 0.00000 0.00000 0.00000 + C 6.75779 1.41117 10.28048 -0.04022 -0.04266 0.00481 591.15907 -47.67010 403.81288 0.01982 0.00000 0.00000 0.00000 + C -0.39361 1.32845 10.45739 0.04565 -0.01420 0.00189 -409.23109 882.18632 265.51623 -0.01538 0.00000 0.00000 0.00000 + C 2.45525 2.33222 -0.28172 0.03384 0.05061 -0.01285 1279.80878 635.18269 -294.18508 -0.00027 0.00000 0.00000 0.00000 + C 5.29932 2.27015 -0.42667 0.04589 0.01037 0.01194 105.63541 -550.75296 -89.14323 0.00061 0.00000 0.00000 0.00000 + C 3.21676 3.59023 -0.37911 -0.02542 -0.03160 0.00031 -1776.13431 -1096.26312 700.88739 0.00238 0.00000 0.00000 0.00000 + C 4.62307 3.48428 -0.31669 0.01006 0.04596 -0.02200 434.90804 672.85137 -1370.09939 0.00591 0.00000 0.00000 0.00000 + C 6.00826 2.61883 10.25131 0.05075 -0.01443 0.00862 1121.16904 -1153.43759 -2260.28219 0.01891 0.00000 0.00000 0.00000 + C 0.33251 2.55812 10.53562 0.04120 -0.04610 -0.01264 146.85522 59.00810 1424.94775 0.01402 0.00000 0.00000 0.00000 + C 6.81119 3.80222 10.25986 -0.08102 0.03035 0.00602 -171.79823 -278.01796 829.99419 -0.02240 0.00000 0.00000 0.00000 + C -0.34369 3.72369 10.51403 -0.01661 0.06954 -0.01912 -388.80335 160.07952 528.72324 0.03726 0.00000 0.00000 0.00000 +32 +time= 453.000 (fs) Energy= -186.50555 (Hartree) Temperature= 853.417 (Given Temp.= 682.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73852 -0.09745 -0.26432 0.00441 -0.00880 -0.01848 151.06080 -104.87372 -334.50699 0.00352 0.00000 0.00000 0.00000 + C 1.06409 -0.09120 -0.32796 0.02326 0.03819 -0.01570 311.43680 -282.41599 17.93041 0.00589 0.00000 0.00000 0.00000 + C 7.46489 1.14541 -0.22384 -0.00706 -0.02108 -0.01651 -751.89528 1010.58545 -214.87968 0.01603 0.00000 0.00000 0.00000 + C 0.34727 1.15375 -0.20009 0.01887 0.00014 -0.01317 -45.08223 381.37794 616.29193 -0.00188 0.00000 0.00000 0.00000 + C 1.74513 0.10505 10.35642 0.02903 0.02403 0.02026 1012.46055 -269.59227 2086.46395 0.00362 0.00000 0.00000 0.00000 + C 4.62212 0.13466 10.20948 -0.00781 -0.04491 0.00177 368.55484 38.08102 -1340.30838 0.00810 0.00000 0.00000 0.00000 + C 2.49009 1.35219 10.40749 -0.04104 0.00281 -0.00409 318.76202 -255.67882 85.39406 -0.00699 0.00000 0.00000 0.00000 + C 3.88705 1.29917 10.41710 0.02700 0.03864 -0.02286 226.74437 10.78662 -1263.81529 0.01583 0.00000 0.00000 0.00000 + C 6.77404 2.33154 -0.42669 -0.03797 0.02131 0.01376 -452.72535 -974.67243 -226.49501 -0.01198 0.00000 0.00000 0.00000 + C 1.04211 2.40456 -0.26217 0.00629 -0.01456 -0.02093 -1576.14935 926.69111 155.17238 -0.01131 0.00000 0.00000 0.00000 + C 7.43674 3.60661 -0.43759 0.01551 -0.00711 0.01233 639.89499 -38.95857 1282.04747 -0.00268 0.00000 0.00000 0.00000 + C 0.35356 3.66002 -0.48087 -0.01590 -0.05658 0.03730 -368.04231 -295.94007 861.21977 0.00555 0.00000 0.00000 0.00000 + C 1.76601 2.61074 10.40929 0.01977 -0.02738 0.01690 350.68613 65.61431 -215.49245 -0.02293 0.00000 0.00000 0.00000 + C 4.64391 2.52822 10.35520 -0.05760 0.03948 -0.02744 783.14484 699.43169 -313.27965 -0.01579 0.00000 0.00000 0.00000 + C 2.52279 3.84121 10.33899 -0.05738 -0.03235 -0.00486 -793.36668 -448.10500 -10.79022 0.02588 0.00000 0.00000 0.00000 + C 3.88422 3.78857 10.17808 0.06355 -0.00102 0.02891 477.67188 812.39412 352.76311 -0.01630 0.00000 0.00000 0.00000 + C 2.50782 -0.10307 -0.49082 -0.01498 0.00836 0.04160 -1178.52155 690.24541 55.73196 -0.02113 0.00000 0.00000 0.00000 + C 5.33797 -0.18236 -0.33972 -0.02503 0.01941 -0.00252 -1576.08855 -862.13371 -87.53203 -0.01034 0.00000 0.00000 0.00000 + C 3.21361 1.15203 -0.36695 -0.03853 -0.04656 -0.00893 -830.64541 -1172.09950 -935.12989 0.01524 0.00000 0.00000 0.00000 + C 4.59214 1.05981 -0.43345 0.03479 -0.00422 0.01586 347.02389 419.11625 -1091.00478 0.00729 0.00000 0.00000 0.00000 + C 6.03351 0.16241 10.17956 0.03936 -0.02323 0.01528 1075.98958 37.13865 355.97831 -0.02697 0.00000 0.00000 0.00000 + C 0.35393 0.05166 10.50835 -0.02369 0.03671 -0.01298 345.54807 70.83890 163.50733 -0.02285 0.00000 0.00000 0.00000 + C 6.76187 1.40898 10.28458 -0.03897 -0.04488 0.00129 408.06483 -219.54232 409.96282 0.02539 0.00000 0.00000 0.00000 + C -0.39571 1.33640 10.46003 0.05547 -0.02236 0.00403 -210.05828 795.24463 264.36873 -0.01385 0.00000 0.00000 0.00000 + C 2.46900 2.34042 -0.28509 0.00446 0.03598 -0.01094 1375.05403 819.94363 -336.76610 -0.00043 0.00000 0.00000 0.00000 + C 5.30221 2.26525 -0.42705 0.04150 0.02011 0.00900 288.74486 -490.33322 -37.70261 0.00116 0.00000 0.00000 0.00000 + C 3.19856 3.57835 -0.37232 -0.00202 -0.01346 -0.00446 -1820.67087 -1188.44966 678.87911 0.00177 0.00000 0.00000 0.00000 + C 4.62768 3.49266 -0.33083 -0.00760 0.02879 -0.01791 461.44121 837.44640 -1414.22034 0.00331 0.00000 0.00000 0.00000 + C 6.02117 2.60709 10.22980 0.03701 -0.00246 0.01479 1290.41786 -1173.90095 -2150.43665 0.01827 0.00000 0.00000 0.00000 + C 0.33560 2.55682 10.54889 0.03631 -0.03649 -0.01591 309.52140 -130.37486 1326.32446 0.01213 0.00000 0.00000 0.00000 + C 6.80623 3.80077 10.26813 -0.07305 0.02993 0.00255 -495.52998 -145.41355 826.92161 -0.01975 0.00000 0.00000 0.00000 + C -0.34813 3.72807 10.51836 -0.00802 0.06343 -0.01760 -443.44709 437.54851 433.40265 0.03621 0.00000 0.00000 0.00000 +32 +time= 454.000 (fs) Energy= -186.51554 (Hartree) Temperature= 875.642 (Given Temp.= 681.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74016 -0.09882 -0.26830 -0.00422 -0.00927 -0.01652 163.76197 -136.98466 -398.04977 -0.00335 0.00000 0.00000 0.00000 + C 1.06804 -0.09237 -0.32842 0.01065 0.04215 -0.01323 395.16938 -117.44895 -46.53222 0.00413 0.00000 0.00000 0.00000 + C 7.45734 1.15431 -0.22658 0.00253 -0.03819 -0.01429 -754.55516 890.00097 -274.58551 0.01973 0.00000 0.00000 0.00000 + C 0.34760 1.15744 -0.19468 0.01369 -0.00092 -0.01515 33.13627 368.78235 541.43839 -0.00642 0.00000 0.00000 0.00000 + C 1.75609 0.10342 10.37738 0.01599 0.02432 0.01551 1095.42271 -162.60337 2096.59426 0.00609 0.00000 0.00000 0.00000 + C 4.62536 0.13320 10.19661 -0.00401 -0.03797 0.00511 324.10114 -145.69623 -1286.81198 0.00875 0.00000 0.00000 0.00000 + C 2.49150 1.34983 10.40815 -0.03463 0.00417 -0.00321 140.98762 -235.41832 65.77019 -0.00713 0.00000 0.00000 0.00000 + C 3.89033 1.30085 10.40397 0.02742 0.04053 -0.02168 328.60129 167.42266 -1313.04874 0.01519 0.00000 0.00000 0.00000 + C 6.76812 2.32300 -0.42832 -0.03413 0.03721 0.01426 -591.35212 -854.36623 -162.80537 -0.00774 0.00000 0.00000 0.00000 + C 1.02715 2.41291 -0.26152 0.02724 -0.02431 -0.01897 -1496.08390 835.49380 64.71055 -0.01151 0.00000 0.00000 0.00000 + C 7.44355 3.60594 -0.42472 0.00251 -0.00812 0.00923 680.80649 -66.49830 1287.75618 -0.00394 0.00000 0.00000 0.00000 + C 0.34936 3.65486 -0.47104 -0.01191 -0.04597 0.03584 -419.91222 -515.57829 982.94662 0.01114 0.00000 0.00000 0.00000 + C 1.77020 2.61026 10.40790 0.01380 -0.03123 0.01857 418.89346 -47.87852 -139.40702 -0.02062 0.00000 0.00000 0.00000 + C 4.64913 2.53657 10.35106 -0.05337 0.03178 -0.03002 522.02874 835.68931 -413.97639 -0.01809 0.00000 0.00000 0.00000 + C 2.51280 3.83557 10.33869 -0.03547 -0.02795 -0.00383 -999.07644 -564.05203 -30.19829 0.02359 0.00000 0.00000 0.00000 + C 3.89142 3.79637 10.18266 0.05187 -0.00733 0.02667 719.36035 780.16653 457.98474 -0.01628 0.00000 0.00000 0.00000 + C 2.49584 -0.09607 -0.48860 -0.00952 -0.00752 0.03981 -1198.61986 700.35442 222.77129 -0.01662 0.00000 0.00000 0.00000 + C 5.32174 -0.18990 -0.34066 -0.00137 0.03253 -0.00503 -1623.29104 -753.43582 -94.77948 -0.00577 0.00000 0.00000 0.00000 + C 3.20402 1.13882 -0.37634 -0.02301 -0.02722 -0.00751 -958.46405 -1320.72267 -939.10829 0.01123 0.00000 0.00000 0.00000 + C 4.59690 1.06368 -0.44334 0.01796 -0.01315 0.01785 476.37653 387.49652 -988.88588 0.00523 0.00000 0.00000 0.00000 + C 6.04550 0.16183 10.18362 0.02588 -0.02676 0.01385 1198.72013 -58.50277 405.71016 -0.02798 0.00000 0.00000 0.00000 + C 0.35630 0.05383 10.50940 -0.02342 0.03770 -0.01042 237.36297 217.56591 105.06592 -0.02465 0.00000 0.00000 0.00000 + C 6.76423 1.40503 10.28859 -0.03348 -0.04546 -0.00141 235.64327 -394.30174 400.99018 0.02981 0.00000 0.00000 0.00000 + C -0.39548 1.34317 10.46275 0.06096 -0.02908 0.00563 22.59854 676.91202 271.55075 -0.01173 0.00000 0.00000 0.00000 + C 2.48246 2.34980 -0.28879 -0.02283 0.01577 -0.00909 1345.64893 937.81212 -369.61711 0.00046 0.00000 0.00000 0.00000 + C 5.30668 2.26133 -0.42704 0.03497 0.02935 0.00610 447.39912 -391.65315 0.14217 0.00131 0.00000 0.00000 0.00000 + C 3.18090 3.56633 -0.36595 0.02153 0.00821 -0.00939 -1765.90897 -1202.01406 637.23641 0.00176 0.00000 0.00000 0.00000 + C 4.63183 3.50191 -0.34521 -0.02415 0.00932 -0.01362 414.60329 925.47512 -1438.12221 0.00037 0.00000 0.00000 0.00000 + C 6.03513 2.59566 10.20964 0.01985 0.00912 0.02059 1396.17158 -1143.28102 -2016.03484 0.01628 0.00000 0.00000 0.00000 + C 0.34007 2.55408 10.56104 0.02922 -0.02354 -0.01899 446.37067 -274.12572 1215.78836 0.00967 0.00000 0.00000 0.00000 + C 6.79848 3.80058 10.27622 -0.06086 0.02791 -0.00027 -775.19078 -18.78102 808.62834 -0.01610 0.00000 0.00000 0.00000 + C -0.35273 3.73487 10.52183 0.00027 0.05369 -0.01606 -460.70992 680.17115 346.87858 0.03322 0.00000 0.00000 0.00000 +32 +time= 455.000 (fs) Energy= -186.51933 (Hartree) Temperature= 857.436 (Given Temp.= 681.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74157 -0.10051 -0.27280 -0.01090 -0.00943 -0.01437 140.69949 -169.62760 -450.73303 -0.00972 0.00000 0.00000 0.00000 + C 1.07228 -0.09179 -0.32941 -0.00393 0.04229 -0.01047 424.10404 57.95521 -98.58029 0.00195 0.00000 0.00000 0.00000 + C 7.45017 1.16133 -0.22981 0.01141 -0.05261 -0.01217 -716.92938 702.74466 -322.68921 0.02190 0.00000 0.00000 0.00000 + C 0.34848 1.16095 -0.19007 0.00796 -0.00209 -0.01711 87.51308 351.73183 460.27695 -0.01069 0.00000 0.00000 0.00000 + C 1.76729 0.10284 10.39822 0.00249 0.02284 0.01065 1120.65364 -57.95093 2083.59169 0.00782 0.00000 0.00000 0.00000 + C 4.62833 0.13026 10.18441 0.00041 -0.02838 0.00856 296.09546 -294.53770 -1219.50606 0.00864 0.00000 0.00000 0.00000 + C 2.49145 1.34774 10.40865 -0.02518 0.00512 -0.00245 -4.71434 -209.91559 50.31065 -0.00676 0.00000 0.00000 0.00000 + C 3.89461 1.30411 10.39044 0.02549 0.03999 -0.02054 428.03257 325.94386 -1353.55867 0.01322 0.00000 0.00000 0.00000 + C 6.76104 2.31627 -0.42931 -0.02810 0.05009 0.01489 -708.48998 -672.34419 -99.03851 -0.00321 0.00000 0.00000 0.00000 + C 1.01383 2.41998 -0.26167 0.04457 -0.03354 -0.01666 -1331.28865 706.58256 -14.68658 -0.01080 0.00000 0.00000 0.00000 + C 7.45021 3.60497 -0.41193 -0.01075 -0.00862 0.00622 666.35149 -97.02830 1278.55959 -0.00487 0.00000 0.00000 0.00000 + C 0.34483 3.64803 -0.46011 -0.00655 -0.03198 0.03390 -453.05263 -683.50983 1092.81079 0.01570 0.00000 0.00000 0.00000 + C 1.77480 2.60854 10.40731 0.00688 -0.03425 0.01989 459.73731 -172.89310 -58.99448 -0.01694 0.00000 0.00000 0.00000 + C 4.65199 2.54592 10.34585 -0.04547 0.02316 -0.03228 286.45540 934.47772 -520.88831 -0.01913 0.00000 0.00000 0.00000 + C 2.50174 3.82900 10.33825 -0.01246 -0.02164 -0.00270 -1106.89591 -657.05807 -44.69609 0.02013 0.00000 0.00000 0.00000 + C 3.90045 3.80360 10.18816 0.03703 -0.01339 0.02407 903.89421 722.15766 549.64446 -0.01524 0.00000 0.00000 0.00000 + C 2.48390 -0.08962 -0.48483 -0.00374 -0.02280 0.03730 -1193.83943 644.50390 376.27259 -0.01117 0.00000 0.00000 0.00000 + C 5.30604 -0.19584 -0.34178 0.02084 0.04524 -0.00727 -1570.03292 -594.04398 -111.81989 -0.00058 0.00000 0.00000 0.00000 + C 3.19385 1.12499 -0.38569 -0.00646 -0.00607 -0.00578 -1017.14576 -1383.36214 -935.63240 0.00629 0.00000 0.00000 0.00000 + C 4.60222 1.06688 -0.45214 0.00128 -0.02023 0.01947 532.02400 320.10528 -880.66081 0.00244 0.00000 0.00000 0.00000 + C 6.05810 0.16018 10.18809 0.01026 -0.02946 0.01194 1260.36923 -165.00836 447.18706 -0.02729 0.00000 0.00000 0.00000 + C 0.35764 0.05746 10.50999 -0.02122 0.03753 -0.00774 133.69792 362.78064 58.93277 -0.02478 0.00000 0.00000 0.00000 + C 6.76514 1.39939 10.29239 -0.02427 -0.04400 -0.00322 91.20646 -564.54236 380.69527 0.03267 0.00000 0.00000 0.00000 + C -0.39279 1.34851 10.46559 0.06176 -0.03418 0.00664 269.25677 534.36473 284.51987 -0.00919 0.00000 0.00000 0.00000 + C 2.49450 2.35948 -0.29272 -0.04716 -0.00865 -0.00749 1204.23931 967.87124 -393.17922 0.00208 0.00000 0.00000 0.00000 + C 5.31241 2.25875 -0.42680 0.02609 0.03700 0.00322 573.15247 -258.29901 24.84623 0.00116 0.00000 0.00000 0.00000 + C 3.16475 3.55508 -0.36019 0.04374 0.03192 -0.01417 -1614.54381 -1125.11793 575.97456 0.00222 0.00000 0.00000 0.00000 + C 4.63484 3.51121 -0.35963 -0.03842 -0.01056 -0.00930 301.54144 929.81038 -1441.37828 -0.00269 0.00000 0.00000 0.00000 + C 6.04939 2.58501 10.19105 0.00117 0.01967 0.02602 1426.18399 -1064.82439 -1859.45694 0.01320 0.00000 0.00000 0.00000 + C 0.34556 2.55048 10.57199 0.02098 -0.00912 -0.02176 548.83160 -359.74180 1094.62342 0.00687 0.00000 0.00000 0.00000 + C 6.78854 3.80153 10.28400 -0.04515 0.02419 -0.00247 -994.16715 95.23480 778.18520 -0.01185 0.00000 0.00000 0.00000 + C -0.35716 3.74361 10.52452 0.00735 0.04182 -0.01455 -442.93992 873.54081 269.06768 0.02861 0.00000 0.00000 0.00000 +32 +time= 456.000 (fs) Energy= -186.51734 (Hartree) Temperature= 798.433 (Given Temp.= 681.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74248 -0.10253 -0.27772 -0.01552 -0.00915 -0.01212 91.17976 -201.47046 -492.05128 -0.01505 0.00000 0.00000 0.00000 + C 1.07620 -0.08952 -0.33078 -0.01938 0.03917 -0.00744 392.16440 227.32963 -137.36639 -0.00040 0.00000 0.00000 0.00000 + C 7.44374 1.16596 -0.23341 0.01849 -0.06278 -0.01042 -643.59324 462.84402 -359.94094 0.02233 0.00000 0.00000 0.00000 + C 0.34964 1.16425 -0.18634 0.00209 -0.00359 -0.01899 116.50841 330.02416 373.49922 -0.01428 0.00000 0.00000 0.00000 + C 1.77818 0.10321 10.41870 -0.01037 0.01957 0.00574 1088.48767 36.91626 2048.20458 0.00872 0.00000 0.00000 0.00000 + C 4.63119 0.12627 10.17302 0.00487 -0.01684 0.01189 286.60930 -398.52645 -1138.84281 0.00772 0.00000 0.00000 0.00000 + C 2.49039 1.34592 10.40903 -0.01370 0.00561 -0.00183 -106.66291 -181.22383 38.43346 -0.00591 0.00000 0.00000 0.00000 + C 3.89977 1.30887 10.37658 0.02171 0.03728 -0.01942 515.32220 475.91217 -1385.86566 0.01009 0.00000 0.00000 0.00000 + C 6.75308 2.31184 -0.42966 -0.01951 0.05862 0.01578 -795.76919 -443.77470 -34.92355 0.00118 0.00000 0.00000 0.00000 + C 1.00283 2.42542 -0.26248 0.05823 -0.04171 -0.01411 -1100.27747 543.91216 -81.74555 -0.00941 0.00000 0.00000 0.00000 + C 7.45618 3.60369 -0.39938 -0.02346 -0.00872 0.00340 597.62188 -128.32973 1255.56042 -0.00534 0.00000 0.00000 0.00000 + C 0.34021 3.64016 -0.44822 -0.00056 -0.01612 0.03147 -462.51733 -787.44892 1189.08772 0.01900 0.00000 0.00000 0.00000 + C 1.77950 2.60548 10.40754 -0.00038 -0.03596 0.02077 470.30241 -305.30735 23.87884 -0.01226 0.00000 0.00000 0.00000 + C 4.65290 2.55585 10.33953 -0.03525 0.01379 -0.03414 91.20562 993.20261 -632.23877 -0.01886 0.00000 0.00000 0.00000 + C 2.49058 3.82180 10.33771 0.00937 -0.01370 -0.00128 -1115.70956 -720.06538 -53.99582 0.01589 0.00000 0.00000 0.00000 + C 3.91065 3.81000 10.19442 0.02072 -0.01883 0.02107 1020.02940 640.64034 626.52820 -0.01324 0.00000 0.00000 0.00000 + C 2.47226 -0.08435 -0.47970 0.00259 -0.03639 0.03423 -1164.00397 527.72374 513.34512 -0.00517 0.00000 0.00000 0.00000 + C 5.29178 -0.19972 -0.34315 0.04010 0.05584 -0.00922 -1426.28912 -388.10843 -137.12907 0.00478 0.00000 0.00000 0.00000 + C 3.18380 1.11143 -0.39493 0.00945 0.01508 -0.00392 -1004.99664 -1355.79671 -923.84870 0.00109 0.00000 0.00000 0.00000 + C 4.60739 1.06914 -0.45983 -0.01349 -0.02471 0.02064 517.14982 225.97430 -768.51912 -0.00079 0.00000 0.00000 0.00000 + C 6.07065 0.15739 10.19288 -0.00640 -0.03085 0.00966 1254.46235 -278.28843 478.70988 -0.02482 0.00000 0.00000 0.00000 + C 0.35806 0.06247 10.51024 -0.01740 0.03610 -0.00494 42.59586 501.38619 25.27754 -0.02338 0.00000 0.00000 0.00000 + C 6.76504 1.39217 10.29593 -0.01257 -0.04012 -0.00424 -10.68865 -721.74540 353.24385 0.03376 0.00000 0.00000 0.00000 + C -0.38770 1.35227 10.46860 0.05809 -0.03746 0.00705 509.65234 375.58114 300.70099 -0.00638 0.00000 0.00000 0.00000 + C 2.50417 2.36844 -0.29681 -0.06764 -0.03449 -0.00628 967.52399 896.31811 -408.78607 0.00400 0.00000 0.00000 0.00000 + C 5.31899 2.25777 -0.42643 0.01484 0.04228 0.00049 657.36522 -98.45218 36.95641 0.00092 0.00000 0.00000 0.00000 + C 3.15099 3.54555 -0.35522 0.06301 0.05512 -0.01843 -1376.23585 -953.17027 496.74847 0.00288 0.00000 0.00000 0.00000 + C 4.63619 3.51973 -0.37388 -0.04939 -0.02851 -0.00508 134.33849 851.91728 -1424.78152 -0.00575 0.00000 0.00000 0.00000 + C 6.06316 2.57556 10.17421 -0.01701 0.02844 0.03093 1377.17019 -944.88069 -1683.84499 0.00934 0.00000 0.00000 0.00000 + C 0.35169 2.54665 10.58164 0.01259 0.00507 -0.02410 613.27046 -383.15865 965.04814 0.00388 0.00000 0.00000 0.00000 + C 6.77714 3.80343 10.29139 -0.02697 0.01862 -0.00410 -1139.81702 189.79527 738.78043 -0.00731 0.00000 0.00000 0.00000 + C -0.36113 3.75371 10.52652 0.01274 0.02927 -0.01308 -396.39880 1010.27018 199.87696 0.02277 0.00000 0.00000 0.00000 +32 +time= 457.000 (fs) Energy= -186.51179 (Hartree) Temperature= 711.604 (Given Temp.= 680.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74273 -0.10484 -0.28295 -0.01825 -0.00828 -0.00981 24.72070 -230.77505 -522.16809 -0.01892 0.00000 0.00000 0.00000 + C 1.07919 -0.08575 -0.33241 -0.03435 0.03352 -0.00420 298.43700 377.37510 -162.22140 -0.00260 0.00000 0.00000 0.00000 + C 7.43830 1.16787 -0.23729 0.02296 -0.06771 -0.00915 -543.73858 190.40064 -388.27178 0.02100 0.00000 0.00000 0.00000 + C 0.35085 1.16728 -0.18352 -0.00358 -0.00545 -0.02071 120.48246 302.70214 282.06565 -0.01682 0.00000 0.00000 0.00000 + C 1.78822 0.10436 10.43862 -0.02162 0.01469 0.00081 1004.36456 114.84152 1992.27334 0.00875 0.00000 0.00000 0.00000 + C 4.63414 0.12176 10.16256 0.00887 -0.00433 0.01497 295.29152 -451.36383 -1046.57124 0.00598 0.00000 0.00000 0.00000 + C 2.48881 1.34441 10.40933 -0.00136 0.00561 -0.00140 -158.08031 -151.46055 29.52444 -0.00463 0.00000 0.00000 0.00000 + C 3.90560 1.31495 10.36247 0.01679 0.03267 -0.01824 583.43093 608.67021 -1411.02752 0.00610 0.00000 0.00000 0.00000 + C 6.74464 2.30995 -0.42935 -0.00829 0.06207 0.01702 -844.09181 -188.93870 30.40092 0.00510 0.00000 0.00000 0.00000 + C 0.99461 2.42896 -0.26384 0.06836 -0.04821 -0.01153 -821.60337 353.77584 -135.78298 -0.00751 0.00000 0.00000 0.00000 + C 7.46098 3.60210 -0.38717 -0.03464 -0.00863 0.00085 479.39852 -158.72271 1220.79776 -0.00529 0.00000 0.00000 0.00000 + C 0.33574 3.63193 -0.43551 0.00527 -0.00014 0.02869 -446.87430 -822.34919 1270.69873 0.02090 0.00000 0.00000 0.00000 + C 1.78400 2.60109 10.40862 -0.00717 -0.03602 0.02127 450.60418 -439.28996 107.17683 -0.00696 0.00000 0.00000 0.00000 + C 4.65235 2.56596 10.33206 -0.02392 0.00392 -0.03532 -55.22742 1010.71103 -746.20512 -0.01732 0.00000 0.00000 0.00000 + C 2.48023 3.81432 10.33713 0.02836 -0.00466 0.00053 -1034.57263 -747.73726 -57.08053 0.01115 0.00000 0.00000 0.00000 + C 3.92130 3.81540 10.20130 0.00432 -0.02313 0.01769 1064.61859 539.51876 687.71839 -0.01048 0.00000 0.00000 0.00000 + C 2.46117 -0.08075 -0.47338 0.00956 -0.04714 0.03088 -1108.46275 359.76909 632.27867 0.00094 0.00000 0.00000 0.00000 + C 5.27969 -0.20118 -0.34485 0.05504 0.06254 -0.01085 -1208.51565 -146.67653 -169.19712 0.00978 0.00000 0.00000 0.00000 + C 3.17452 1.09901 -0.40397 0.02330 0.03428 -0.00205 -927.78890 -1242.21752 -904.03096 -0.00378 0.00000 0.00000 0.00000 + C 4.61182 1.07031 -0.46638 -0.02518 -0.02613 0.02133 442.47256 117.07369 -655.12473 -0.00404 0.00000 0.00000 0.00000 + C 6.08245 0.15347 10.19787 -0.02301 -0.03052 0.00710 1179.99910 -392.60041 499.37441 -0.02067 0.00000 0.00000 0.00000 + C 0.35777 0.06876 10.51028 -0.01231 0.03326 -0.00208 -29.60311 628.36682 4.25958 -0.02061 0.00000 0.00000 0.00000 + C 6.76442 1.38360 10.29915 0.00008 -0.03364 -0.00470 -61.23512 -856.48534 322.38260 0.03297 0.00000 0.00000 0.00000 + C -0.38044 1.35436 10.47178 0.05068 -0.03863 0.00695 725.50624 209.20081 317.67423 -0.00334 0.00000 0.00000 0.00000 + C 2.51073 2.37566 -0.30099 -0.08297 -0.05761 -0.00553 655.87553 721.82430 -418.41829 0.00565 0.00000 0.00000 0.00000 + C 5.32591 2.25853 -0.42605 0.00147 0.04469 -0.00207 692.12169 76.78275 37.51970 0.00083 0.00000 0.00000 0.00000 + C 3.14031 3.53862 -0.35120 0.07746 0.07420 -0.02181 -1067.51058 -692.81261 402.80177 0.00344 0.00000 0.00000 0.00000 + C 4.63547 3.52676 -0.38778 -0.05622 -0.04212 -0.00102 -71.10478 703.37207 -1390.26555 -0.00866 0.00000 0.00000 0.00000 + C 6.07571 2.56763 10.15928 -0.03293 0.03478 0.03511 1254.94786 -793.02180 -1493.30046 0.00494 0.00000 0.00000 0.00000 + C 0.35809 2.54317 10.58994 0.00467 0.01774 -0.02594 640.60111 -347.77631 830.03755 0.00074 0.00000 0.00000 0.00000 + C 6.76509 3.80601 10.29832 -0.00756 0.01132 -0.00517 -1205.07722 257.95922 693.57882 -0.00271 0.00000 0.00000 0.00000 + C -0.36442 3.76461 10.52791 0.01626 0.01702 -0.01169 -329.38597 1089.88379 139.10240 0.01608 0.00000 0.00000 0.00000 +32 +time= 458.000 (fs) Energy= -186.50593 (Hartree) Temperature= 618.623 (Given Temp.= 680.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74222 -0.10739 -0.28836 -0.01956 -0.00680 -0.00756 -50.25441 -255.36805 -541.61859 -0.02108 0.00000 0.00000 0.00000 + C 1.08066 -0.08076 -0.33414 -0.04741 0.02609 -0.00090 147.57759 498.61533 -172.92285 -0.00434 0.00000 0.00000 0.00000 + C 7.43400 1.16695 -0.24140 0.02454 -0.06702 -0.00844 -429.52563 -91.49742 -410.26197 0.01808 0.00000 0.00000 0.00000 + C 0.35186 1.16997 -0.18165 -0.00880 -0.00771 -0.02224 101.28981 268.83453 187.13293 -0.01806 0.00000 0.00000 0.00000 + C 1.79700 0.10606 10.45780 -0.03053 0.00862 -0.00402 877.65806 169.92474 1918.11262 0.00794 0.00000 0.00000 0.00000 + C 4.63734 0.11725 10.15311 0.01191 0.00806 0.01767 319.77028 -451.35445 -945.18142 0.00350 0.00000 0.00000 0.00000 + C 2.48723 1.34318 10.40956 0.01066 0.00504 -0.00111 -157.45781 -122.80221 22.70807 -0.00302 0.00000 0.00000 0.00000 + C 3.91189 1.32213 10.34817 0.01131 0.02662 -0.01694 628.79522 717.46071 -1430.10636 0.00163 0.00000 0.00000 0.00000 + C 6.73619 2.31065 -0.42837 0.00494 0.06032 0.01852 -844.89495 70.04319 98.24443 0.00830 0.00000 0.00000 0.00000 + C 0.98949 2.43040 -0.26561 0.07493 -0.05226 -0.00910 -512.52994 144.58284 -177.25401 -0.00521 0.00000 0.00000 0.00000 + C 7.46418 3.60023 -0.37540 -0.04336 -0.00849 -0.00136 320.30579 -187.52887 1176.77437 -0.00473 0.00000 0.00000 0.00000 + C 0.33166 3.62402 -0.42214 0.01031 0.01434 0.02572 -408.14375 -790.94064 1337.62873 0.02127 0.00000 0.00000 0.00000 + C 1.78804 2.59541 10.41051 -0.01299 -0.03396 0.02137 404.00550 -568.22927 189.25434 -0.00142 0.00000 0.00000 0.00000 + C 4.65085 2.57583 10.32346 -0.01252 -0.00604 -0.03578 -150.08479 987.31152 -860.38248 -0.01455 0.00000 0.00000 0.00000 + C 2.47144 3.80695 10.33661 0.04344 0.00456 0.00273 -879.37105 -737.55391 -52.70214 0.00614 0.00000 0.00000 0.00000 + C 3.93171 3.81965 10.20863 -0.01107 -0.02575 0.01407 1040.72806 424.77430 732.69922 -0.00722 0.00000 0.00000 0.00000 + C 2.45091 -0.07920 -0.46605 0.01710 -0.05412 0.02743 -1026.59776 154.67165 732.89794 0.00677 0.00000 0.00000 0.00000 + C 5.27031 -0.20006 -0.34691 0.06489 0.06388 -0.01228 -938.40883 112.58178 -206.59104 0.01391 0.00000 0.00000 0.00000 + C 3.16655 1.08846 -0.41274 0.03382 0.04975 -0.00029 -797.26385 -1054.92508 -877.19273 -0.00779 0.00000 0.00000 0.00000 + C 4.61505 1.07038 -0.47181 -0.03324 -0.02435 0.02157 323.15985 6.57403 -543.17543 -0.00688 0.00000 0.00000 0.00000 + C 6.09285 0.14846 10.20296 -0.03840 -0.02820 0.00438 1040.83775 -501.08054 508.73656 -0.01508 0.00000 0.00000 0.00000 + C 0.35698 0.07615 10.51024 -0.00630 0.02882 0.00082 -78.38408 738.79721 -4.33729 -0.01666 0.00000 0.00000 0.00000 + C 6.76384 1.37401 10.30206 0.01206 -0.02481 -0.00483 -58.54496 -959.57244 290.81356 0.03032 0.00000 0.00000 0.00000 + C -0.37141 1.35480 10.47511 0.04042 -0.03746 0.00645 902.76282 44.47424 333.50933 -0.00004 0.00000 0.00000 0.00000 + C 2.51367 2.38026 -0.30524 -0.09171 -0.07381 -0.00532 293.97796 460.18222 -424.56960 0.00639 0.00000 0.00000 0.00000 + C 5.33262 2.26108 -0.42577 -0.01334 0.04426 -0.00443 671.14622 254.97264 27.68432 0.00106 0.00000 0.00000 0.00000 + C 3.13319 3.53497 -0.34821 0.08541 0.08537 -0.02416 -711.97675 -365.06584 298.73430 0.00354 0.00000 0.00000 0.00000 + C 4.63251 3.53181 -0.40118 -0.05851 -0.04953 0.00288 -296.27626 505.25248 -1340.33070 -0.01122 0.00000 0.00000 0.00000 + C 6.08644 2.56142 10.14635 -0.04528 0.03819 0.03847 1072.62243 -621.17246 -1292.88054 0.00019 0.00000 0.00000 0.00000 + C 0.36444 2.54055 10.59687 -0.00244 0.02805 -0.02728 634.60272 -262.32705 692.62207 -0.00248 0.00000 0.00000 0.00000 + C 6.75320 3.80895 10.30478 0.01171 0.00255 -0.00576 -1188.87471 293.84292 645.63726 0.00181 0.00000 0.00000 0.00000 + C -0.36693 3.77577 10.52878 0.01815 0.00577 -0.01039 -250.65054 1116.52191 86.31711 0.00894 0.00000 0.00000 0.00000 +32 +time= 459.000 (fs) Energy= -186.50271 (Hartree) Temperature= 541.565 (Given Temp.= 680.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.74095 -0.11012 -0.29388 -0.01976 -0.00473 -0.00544 -127.65704 -273.17873 -551.50742 -0.02151 0.00000 0.00000 0.00000 + C 1.08016 -0.07491 -0.33583 -0.05719 0.01738 0.00231 -50.36599 585.33960 -169.91972 -0.00542 0.00000 0.00000 0.00000 + C 7.43087 1.16335 -0.24568 0.02349 -0.06126 -0.00813 -313.57727 -359.76771 -428.75035 0.01396 0.00000 0.00000 0.00000 + C 0.35248 1.17224 -0.18075 -0.01346 -0.01026 -0.02354 61.70349 227.27051 89.77934 -0.01789 0.00000 0.00000 0.00000 + C 1.80420 0.10804 10.47609 -0.03667 0.00202 -0.00870 720.23379 198.37455 1828.37727 0.00641 0.00000 0.00000 0.00000 + C 4.64090 0.11323 10.14473 0.01357 0.01920 0.01996 355.80454 -401.37465 -837.29643 0.00045 0.00000 0.00000 0.00000 + C 2.48615 1.34220 10.40973 0.02139 0.00386 -0.00094 -108.23054 -97.64122 17.34681 -0.00121 0.00000 0.00000 0.00000 + C 3.91839 1.33011 10.33373 0.00576 0.01950 -0.01543 650.55634 797.92567 -1444.01993 -0.00289 0.00000 0.00000 0.00000 + C 6.72827 2.31377 -0.42667 0.01894 0.05404 0.02009 -792.51274 311.96670 169.60212 0.01064 0.00000 0.00000 0.00000 + C 0.98760 2.42967 -0.26769 0.07778 -0.05325 -0.00698 -189.05527 -72.86477 -207.35337 -0.00254 0.00000 0.00000 0.00000 + C 7.46550 3.59808 -0.36414 -0.04884 -0.00836 -0.00326 132.19691 -214.78439 1126.18786 -0.00368 0.00000 0.00000 0.00000 + C 0.32815 3.61700 -0.40823 0.01410 0.02590 0.02278 -350.71135 -702.50622 1390.74007 0.02008 0.00000 0.00000 0.00000 + C 1.79140 2.58857 10.41320 -0.01721 -0.02947 0.02102 335.82331 -684.17181 268.68883 0.00401 0.00000 0.00000 0.00000 + C 4.64890 2.58508 10.31373 -0.00173 -0.01559 -0.03545 -195.11205 925.02121 -972.52064 -0.01071 0.00000 0.00000 0.00000 + C 2.46474 3.80004 10.33621 0.05418 0.01302 0.00523 -669.53834 -690.82042 -39.61508 0.00107 0.00000 0.00000 0.00000 + C 3.94127 3.82269 10.21624 -0.02470 -0.02623 0.01033 955.94031 304.06913 761.72641 -0.00381 0.00000 0.00000 0.00000 + C 2.44173 -0.07991 -0.45789 0.02481 -0.05655 0.02398 -917.95497 -70.71010 816.06839 0.01192 0.00000 0.00000 0.00000 + C 5.26391 -0.19638 -0.34940 0.06939 0.05929 -0.01359 -639.32501 367.33558 -248.48638 0.01677 0.00000 0.00000 0.00000 + C 3.16025 1.08033 -0.42119 0.04017 0.06021 0.00138 -629.59950 -812.77247 -844.76792 -0.01064 0.00000 0.00000 0.00000 + C 4.61681 1.06945 -0.47616 -0.03762 -0.01966 0.02146 175.98076 -92.43495 -434.87360 -0.00892 0.00000 0.00000 0.00000 + C 6.10131 0.14249 10.20803 -0.05158 -0.02371 0.00162 845.22705 -596.26326 507.03290 -0.00843 0.00000 0.00000 0.00000 + C 0.35597 0.08442 10.51023 0.00034 0.02273 0.00372 -100.96655 827.39442 -0.81577 -0.01179 0.00000 0.00000 0.00000 + C 6.76376 1.36377 10.30466 0.02202 -0.01421 -0.00493 -7.43219 -1023.41414 260.11751 0.02598 0.00000 0.00000 0.00000 + C -0.36109 1.35371 10.47858 0.02834 -0.03369 0.00566 1032.09708 -109.14904 346.89665 0.00346 0.00000 0.00000 0.00000 + C 2.51278 2.38169 -0.30953 -0.09290 -0.08016 -0.00557 -89.22263 143.23445 -429.87987 0.00583 0.00000 0.00000 0.00000 + C 5.33853 2.26533 -0.42569 -0.02844 0.04119 -0.00654 591.33786 424.68949 8.68659 0.00167 0.00000 0.00000 0.00000 + C 3.12981 3.53492 -0.34632 0.08571 0.08612 -0.02543 -338.36125 -4.85414 189.33135 0.00293 0.00000 0.00000 0.00000 + C 4.62729 3.53466 -0.41395 -0.05613 -0.05000 0.00666 -522.22572 285.02959 -1277.31105 -0.01321 0.00000 0.00000 0.00000 + C 6.09492 2.55699 10.13548 -0.05347 0.03850 0.04110 847.89471 -442.52074 -1087.36292 -0.00473 0.00000 0.00000 0.00000 + C 0.37044 2.53916 10.60242 -0.00856 0.03553 -0.02813 600.40245 -138.52589 555.48308 -0.00568 0.00000 0.00000 0.00000 + C 6.74224 3.81188 10.31075 0.02964 -0.00714 -0.00598 -1095.88889 292.92188 597.54679 0.00614 0.00000 0.00000 0.00000 + C -0.36860 3.78675 10.52918 0.01877 -0.00417 -0.00918 -167.46130 1097.18188 40.86848 0.00174 0.00000 0.00000 0.00000 +32 +time= 460.000 (fs) Energy= -186.50372 (Hartree) Temperature= 494.726 (Given Temp.= 679.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73892 -0.11295 -0.29941 -0.01916 -0.00221 -0.00348 -203.14690 -282.26958 -553.15539 -0.02038 0.00000 0.00000 0.00000 + C 1.07735 -0.06856 -0.33738 -0.06248 0.00783 0.00524 -280.59588 634.19099 -154.25334 -0.00576 0.00000 0.00000 0.00000 + C 7.42880 1.15740 -0.25014 0.02040 -0.05148 -0.00806 -206.65006 -595.04635 -445.89083 0.00913 0.00000 0.00000 0.00000 + C 0.35252 1.17401 -0.18084 -0.01746 -0.01290 -0.02456 4.76703 177.21931 -9.07509 -0.01635 0.00000 0.00000 0.00000 + C 1.80965 0.11004 10.49334 -0.03972 -0.00440 -0.01328 544.75368 199.23239 1725.36511 0.00428 0.00000 0.00000 0.00000 + C 4.64488 0.11015 10.13748 0.01357 0.02812 0.02185 397.67470 -308.60271 -725.30583 -0.00288 0.00000 0.00000 0.00000 + C 2.48597 1.34142 10.40986 0.03004 0.00203 -0.00080 -17.46098 -78.37608 12.89328 0.00065 0.00000 0.00000 0.00000 + C 3.92489 1.33858 10.31919 0.00055 0.01172 -0.01371 649.83646 847.49817 -1453.16451 -0.00711 0.00000 0.00000 0.00000 + C 6.72140 2.31896 -0.42423 0.03184 0.04420 0.02152 -686.32977 519.68121 244.84008 0.01204 0.00000 0.00000 0.00000 + C 0.98893 2.42681 -0.26997 0.07675 -0.05083 -0.00516 133.54049 -286.27857 -227.99463 0.00036 0.00000 0.00000 0.00000 + C 7.46479 3.59567 -0.35343 -0.05054 -0.00822 -0.00483 -70.89353 -240.74598 1071.24919 -0.00218 0.00000 0.00000 0.00000 + C 0.32534 3.61128 -0.39391 0.01645 0.03370 0.02000 -280.54284 -571.38686 1431.68401 0.01738 0.00000 0.00000 0.00000 + C 1.79394 2.58078 10.41664 -0.01950 -0.02255 0.02023 253.53551 -778.41597 344.01891 0.00904 0.00000 0.00000 0.00000 + C 4.64695 2.59336 10.30293 0.00780 -0.02415 -0.03443 -194.91313 827.49958 -1080.37611 -0.00602 0.00000 0.00000 0.00000 + C 2.46049 3.79392 10.33604 0.06049 0.01981 0.00795 -424.90687 -612.39435 -16.93745 -0.00389 0.00000 0.00000 0.00000 + C 3.94947 3.82455 10.22400 -0.03588 -0.02440 0.00659 820.30836 186.34138 775.43558 -0.00064 0.00000 0.00000 0.00000 + C 2.43390 -0.08288 -0.44906 0.03198 -0.05409 0.02060 -783.31894 -297.57050 883.15499 0.01603 0.00000 0.00000 0.00000 + C 5.26057 -0.19044 -0.35234 0.06885 0.04936 -0.01492 -334.07577 594.31404 -294.45997 0.01818 0.00000 0.00000 0.00000 + C 3.15582 1.07495 -0.42927 0.04199 0.06497 0.00300 -443.29797 -538.34197 -807.89816 -0.01227 0.00000 0.00000 0.00000 + C 4.61698 1.06777 -0.47948 -0.03864 -0.01256 0.02096 16.79626 -168.78603 -331.67746 -0.00991 0.00000 0.00000 0.00000 + C 6.10735 0.13579 10.21298 -0.06153 -0.01725 -0.00095 604.61465 -670.40396 494.82704 -0.00124 0.00000 0.00000 0.00000 + C 0.35502 0.09331 10.51038 0.00729 0.01490 0.00649 -95.86029 888.98642 14.28112 -0.00626 0.00000 0.00000 0.00000 + C 6.76459 1.35334 10.30696 0.02906 -0.00285 -0.00516 82.19846 -1043.18592 230.46927 0.02028 0.00000 0.00000 0.00000 + C -0.35000 1.35129 10.48215 0.01531 -0.02722 0.00473 1108.88055 -241.82577 357.00527 0.00710 0.00000 0.00000 0.00000 + C 2.50815 2.37982 -0.31390 -0.08651 -0.07617 -0.00617 -462.93580 -187.35963 -436.59180 0.00398 0.00000 0.00000 0.00000 + C 5.34307 2.27109 -0.42587 -0.04238 0.03603 -0.00832 454.02623 576.09861 -18.19149 0.00248 0.00000 0.00000 0.00000 + C 3.13003 3.53837 -0.34552 0.07840 0.07624 -0.02574 21.94735 344.78652 79.09883 0.00167 0.00000 0.00000 0.00000 + C 4.61998 3.53538 -0.42598 -0.04944 -0.04397 0.01027 -730.68362 71.56694 -1202.99842 -0.01442 0.00000 0.00000 0.00000 + C 6.10091 2.55429 10.12667 -0.05741 0.03588 0.04310 599.48364 -269.91308 -880.33602 -0.00957 0.00000 0.00000 0.00000 + C 0.37588 2.53927 10.60663 -0.01373 0.04003 -0.02852 543.40609 10.76707 420.77256 -0.00874 0.00000 0.00000 0.00000 + C 6.73289 3.81441 10.31627 0.04518 -0.01697 -0.00602 -935.06128 253.09209 551.12800 0.01015 0.00000 0.00000 0.00000 + C -0.36945 3.79714 10.52921 0.01857 -0.01259 -0.00810 -85.09581 1039.62859 2.08329 -0.00516 0.00000 0.00000 0.00000 +32 +time= 461.000 (fs) Energy= -186.50887 (Hartree) Temperature= 480.776 (Given Temp.= 679.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73618 -0.11576 -0.30489 -0.01792 0.00057 -0.00173 -273.82115 -281.27938 -547.79283 -0.01802 0.00000 0.00000 0.00000 + C 1.07211 -0.06213 -0.33865 -0.06256 -0.00229 0.00782 -524.45167 643.57410 -127.56340 -0.00537 0.00000 0.00000 0.00000 + C 7.42764 1.14957 -0.25477 0.01608 -0.03891 -0.00796 -116.51221 -783.08857 -462.89631 0.00407 0.00000 0.00000 0.00000 + C 0.35186 1.17520 -0.18193 -0.02067 -0.01534 -0.02524 -66.33829 118.57600 -108.54555 -0.01360 0.00000 0.00000 0.00000 + C 1.81329 0.11178 10.50944 -0.03976 -0.01004 -0.01780 364.16265 174.32797 1610.39603 0.00170 0.00000 0.00000 0.00000 + C 4.64926 0.10831 10.13137 0.01165 0.03416 0.02335 438.73437 -183.47067 -610.97882 -0.00612 0.00000 0.00000 0.00000 + C 2.48703 1.34075 10.40995 0.03606 -0.00035 -0.00065 105.14008 -67.36278 9.13592 0.00241 0.00000 0.00000 0.00000 + C 3.93118 1.34723 10.30462 -0.00402 0.00360 -0.01175 629.08431 865.12603 -1457.52217 -0.01069 0.00000 0.00000 0.00000 + C 6.71608 2.32577 -0.42099 0.04165 0.03200 0.02250 -532.77957 680.83253 323.55332 0.01248 0.00000 0.00000 0.00000 + C 0.99334 2.42198 -0.27238 0.07151 -0.04508 -0.00360 440.54031 -482.62517 -240.94372 0.00327 0.00000 0.00000 0.00000 + C 7.46206 3.59302 -0.34329 -0.04829 -0.00791 -0.00611 -273.69203 -265.60303 1013.75247 -0.00028 0.00000 0.00000 0.00000 + C 0.32331 3.60714 -0.37929 0.01735 0.03740 0.01737 -203.84041 -414.31545 1462.29430 0.01335 0.00000 0.00000 0.00000 + C 1.79559 2.57236 10.42078 -0.01965 -0.01357 0.01902 165.36575 -842.48431 413.99781 0.01343 0.00000 0.00000 0.00000 + C 4.64539 2.60036 10.29111 0.01559 -0.03108 -0.03274 -156.36469 700.18478 -1182.07350 -0.00076 0.00000 0.00000 0.00000 + C 2.45885 3.78881 10.33620 0.06272 0.02446 0.01087 -164.23418 -510.29318 15.92428 -0.00851 0.00000 0.00000 0.00000 + C 3.95593 3.82536 10.23175 -0.04415 -0.02037 0.00289 645.58204 80.66944 774.73879 0.00193 0.00000 0.00000 0.00000 + C 2.42764 -0.08795 -0.43970 0.03771 -0.04694 0.01717 -625.76726 -506.75416 935.57655 0.01873 0.00000 0.00000 0.00000 + C 5.26015 -0.18270 -0.35579 0.06393 0.03571 -0.01619 -42.66133 773.79400 -344.68183 0.01812 0.00000 0.00000 0.00000 + C 3.15325 1.07240 -0.43694 0.03943 0.06406 0.00465 -257.09909 -255.43410 -767.20980 -0.01283 0.00000 0.00000 0.00000 + C 4.61557 1.06563 -0.48182 -0.03673 -0.00382 0.02008 -140.75902 -213.85094 -234.88343 -0.00979 0.00000 0.00000 0.00000 + C 6.11069 0.12862 10.21771 -0.06752 -0.00935 -0.00316 333.32773 -716.77736 473.42792 0.00590 0.00000 0.00000 0.00000 + C 0.35439 0.10249 10.51078 0.01420 0.00551 0.00908 -62.89154 918.06296 40.10613 -0.00041 0.00000 0.00000 0.00000 + C 6.76656 1.34316 10.30898 0.03275 0.00823 -0.00561 197.31553 -1017.88497 201.31110 0.01366 0.00000 0.00000 0.00000 + C -0.33869 1.34786 10.48579 0.00212 -0.01826 0.00367 1131.85632 -343.84957 363.55745 0.01072 0.00000 0.00000 0.00000 + C 2.50017 2.37492 -0.31836 -0.07350 -0.06395 -0.00690 -797.93486 -490.12006 -446.25582 0.00125 0.00000 0.00000 0.00000 + C 5.34573 2.27811 -0.42638 -0.05353 0.02929 -0.00977 265.81667 702.07464 -51.39699 0.00320 0.00000 0.00000 0.00000 + C 3.13343 3.54479 -0.34581 0.06463 0.05810 -0.02526 339.57577 642.25287 -28.29574 0.00009 0.00000 0.00000 0.00000 + C 4.61093 3.53428 -0.43717 -0.03909 -0.03295 0.01362 -905.68796 -109.55409 -1118.80989 -0.01465 0.00000 0.00000 0.00000 + C 6.10436 2.55315 10.11993 -0.05733 0.03089 0.04460 345.12682 -114.65247 -674.20666 -0.01405 0.00000 0.00000 0.00000 + C 0.38056 2.54100 10.60953 -0.01791 0.04162 -0.02846 468.42084 172.98693 290.04215 -0.01151 0.00000 0.00000 0.00000 + C 6.72571 3.81616 10.32134 0.05743 -0.02587 -0.00607 -718.53003 175.20440 507.16594 0.01368 0.00000 0.00000 0.00000 + C -0.36952 3.80666 10.52890 0.01790 -0.01949 -0.00711 -6.68388 951.73359 -30.92369 -0.01139 0.00000 0.00000 0.00000 +32 +time= 462.000 (fs) Energy= -186.51673 (Hartree) Temperature= 492.010 (Given Temp.= 679.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.73280 -0.11845 -0.31025 -0.01601 0.00332 -0.00022 -337.49449 -269.54054 -536.51947 -0.01482 0.00000 0.00000 0.00000 + C 1.06450 -0.05600 -0.33957 -0.05727 -0.01268 0.01000 -761.19891 612.68834 -91.56467 -0.00438 0.00000 0.00000 0.00000 + C 7.42716 1.14042 -0.25957 0.01121 -0.02479 -0.00773 -47.25096 -915.00696 -479.80048 -0.00079 0.00000 0.00000 0.00000 + C 0.35038 1.17572 -0.18400 -0.02300 -0.01728 -0.02558 -148.14492 52.22553 -207.59114 -0.00996 0.00000 0.00000 0.00000 + C 1.81519 0.11306 10.52428 -0.03693 -0.01433 -0.02211 190.32192 127.65801 1483.97991 -0.00115 0.00000 0.00000 0.00000 + C 4.65398 0.10793 10.12641 0.00781 0.03700 0.02459 471.35655 -38.44662 -495.65552 -0.00891 0.00000 0.00000 0.00000 + C 2.48951 1.34008 10.41001 0.03912 -0.00306 -0.00040 248.19524 -66.53644 6.12167 0.00389 0.00000 0.00000 0.00000 + C 3.93710 1.35574 10.29005 -0.00782 -0.00446 -0.00962 591.62992 850.75847 -1456.52667 -0.01339 0.00000 0.00000 0.00000 + C 6.71262 2.33365 -0.41695 0.04671 0.01848 0.02290 -345.59900 788.09428 404.11150 0.01198 0.00000 0.00000 0.00000 + C 1.00050 2.41549 -0.27485 0.06187 -0.03654 -0.00220 716.47690 -649.72623 -247.57743 0.00592 0.00000 0.00000 0.00000 + C 7.45745 3.59013 -0.33374 -0.04233 -0.00717 -0.00704 -460.83209 -288.85472 954.88445 0.00191 0.00000 0.00000 0.00000 + C 0.32204 3.60466 -0.36445 0.01690 0.03723 0.01483 -126.49787 -248.40732 1483.84263 0.00828 0.00000 0.00000 0.00000 + C 1.79639 2.56366 10.42555 -0.01776 -0.00317 0.01738 79.93843 -869.40721 477.36347 0.01700 0.00000 0.00000 0.00000 + C 4.64451 2.60586 10.27835 0.02127 -0.03587 -0.03051 -87.75691 550.37895 -1275.63455 0.00471 0.00000 0.00000 0.00000 + C 2.45981 3.78488 10.33680 0.06131 0.02672 0.01384 96.23986 -393.76718 59.51461 -0.01254 0.00000 0.00000 0.00000 + C 3.96037 3.82531 10.23935 -0.04917 -0.01474 -0.00073 444.45969 -4.86064 760.46700 0.00362 0.00000 0.00000 0.00000 + C 2.42312 -0.09476 -0.42996 0.04115 -0.03575 0.01365 -451.51874 -680.58300 973.92779 0.01975 0.00000 0.00000 0.00000 + C 5.26233 -0.17377 -0.35978 0.05552 0.02033 -0.01734 218.66302 893.04538 -399.01237 0.01674 0.00000 0.00000 0.00000 + C 3.15237 1.07253 -0.44417 0.03322 0.05812 0.00641 -88.20504 13.53040 -722.68331 -0.01259 0.00000 0.00000 0.00000 + C 4.61272 1.06341 -0.48328 -0.03247 0.00572 0.01890 -285.35370 -222.20406 -145.46323 -0.00867 0.00000 0.00000 0.00000 + C 6.11116 0.12132 10.22216 -0.06887 -0.00086 -0.00487 47.67089 -730.76131 444.64086 0.01243 0.00000 0.00000 0.00000 + C 0.35436 0.11159 10.51153 0.02066 -0.00501 0.01140 -3.06879 909.68144 75.59639 0.00541 0.00000 0.00000 0.00000 + C 6.76980 1.33366 10.31069 0.03299 0.01790 -0.00628 323.81719 -950.31754 171.67591 0.00660 0.00000 0.00000 0.00000 + C -0.32766 1.34379 10.48945 -0.01057 -0.00725 0.00254 1102.52296 -406.57433 366.20538 0.01411 0.00000 0.00000 0.00000 + C 2.48947 2.36758 -0.32296 -0.05544 -0.04690 -0.00765 -1070.01606 -733.67140 -459.41539 -0.00167 0.00000 0.00000 0.00000 + C 5.34612 2.28609 -0.42728 -0.06052 0.02157 -0.01083 39.29327 797.61232 -89.47813 0.00348 0.00000 0.00000 0.00000 + C 3.13934 3.55336 -0.34711 0.04625 0.03531 -0.02412 590.91983 856.93062 -130.11052 -0.00135 0.00000 0.00000 0.00000 + C 4.60058 3.53189 -0.44743 -0.02590 -0.01898 0.01651 -1034.25892 -239.82252 -1026.00792 -0.01383 0.00000 0.00000 0.00000 + C 6.10537 2.55329 10.11523 -0.05367 0.02429 0.04550 100.48331 14.74949 -470.37976 -0.01789 0.00000 0.00000 0.00000 + C 0.38436 2.54436 10.61118 -0.02111 0.04057 -0.02805 379.91023 336.38713 164.54661 -0.01382 0.00000 0.00000 0.00000 + C 6.72110 3.81680 10.32599 0.06571 -0.03284 -0.00619 -461.01082 64.14557 465.40966 0.01656 0.00000 0.00000 0.00000 + C -0.36886 3.81506 10.52831 0.01712 -0.02486 -0.00624 66.30800 840.60209 -58.86729 -0.01664 0.00000 0.00000 0.00000 +32 +time= 463.000 (fs) Energy= -186.52528 (Hartree) Temperature= 515.180 (Given Temp.= 678.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.72888 -0.12093 -0.31546 -0.01342 0.00580 0.00108 -391.90863 -247.47874 -520.45355 -0.01116 0.00000 0.00000 0.00000 + C 1.05480 -0.05059 -0.34005 -0.04719 -0.02301 0.01182 -970.05385 541.61946 -48.04818 -0.00292 0.00000 0.00000 0.00000 + C 7.42716 1.13055 -0.26453 0.00637 -0.01020 -0.00721 -0.14742 -986.79653 -496.09522 -0.00513 0.00000 0.00000 0.00000 + C 0.34801 1.17552 -0.18705 -0.02435 -0.01843 -0.02553 -237.03944 -19.74497 -305.18220 -0.00583 0.00000 0.00000 0.00000 + C 1.81553 0.11371 10.53775 -0.03152 -0.01706 -0.02617 33.99755 65.30988 1346.77231 -0.00409 0.00000 0.00000 0.00000 + C 4.65886 0.10906 10.12261 0.00219 0.03671 0.02550 488.17992 113.31401 -379.96378 -0.01092 0.00000 0.00000 0.00000 + C 2.49350 1.33931 10.41005 0.03910 -0.00570 -0.00004 399.49932 -76.86432 4.19437 0.00494 0.00000 0.00000 0.00000 + C 3.94251 1.36380 10.27556 -0.01075 -0.01216 -0.00742 541.03156 805.59200 -1449.50160 -0.01507 0.00000 0.00000 0.00000 + C 6.71118 2.34203 -0.41211 0.04614 0.00441 0.02256 -144.54824 838.25684 484.37264 0.01065 0.00000 0.00000 0.00000 + C 1.00996 2.40771 -0.27734 0.04785 -0.02621 -0.00079 945.47230 -777.76497 -248.75697 0.00810 0.00000 0.00000 0.00000 + C 7.45127 3.58704 -0.32478 -0.03325 -0.00571 -0.00762 -618.43217 -308.84534 895.79004 0.00432 0.00000 0.00000 0.00000 + C 0.32150 3.60377 -0.34948 0.01521 0.03374 0.01226 -53.72872 -89.05524 1496.96591 0.00257 0.00000 0.00000 0.00000 + C 1.79644 2.55512 10.43088 -0.01400 0.00775 0.01541 5.15266 -854.68747 532.83232 0.01957 0.00000 0.00000 0.00000 + C 4.64453 2.60973 10.26476 0.02449 -0.03804 -0.02784 1.58632 386.92726 -1359.34266 0.01000 0.00000 0.00000 0.00000 + C 2.46324 3.78215 10.33793 0.05675 0.02678 0.01677 342.65550 -272.53896 113.82915 -0.01571 0.00000 0.00000 0.00000 + C 3.96267 3.82466 10.24668 -0.05073 -0.00838 -0.00425 230.27299 -64.70124 733.24856 0.00428 0.00000 0.00000 0.00000 + C 2.42043 -0.10280 -0.41998 0.04178 -0.02166 0.00998 -269.73639 -804.40875 998.45068 0.01901 0.00000 0.00000 0.00000 + C 5.26671 -0.16430 -0.36435 0.04445 0.00520 -0.01825 437.61826 947.36807 -456.98703 0.01430 0.00000 0.00000 0.00000 + C 3.15287 1.07503 -0.45091 0.02440 0.04819 0.00828 49.76398 249.55907 -673.73744 -0.01183 0.00000 0.00000 0.00000 + C 4.60863 1.06149 -0.48392 -0.02635 0.01518 0.01745 -408.39008 -191.85970 -64.01887 -0.00683 0.00000 0.00000 0.00000 + C 6.10882 0.11421 10.22626 -0.06522 0.00726 -0.00594 -234.05185 -711.03705 410.60797 0.01789 0.00000 0.00000 0.00000 + C 0.35517 0.12019 10.51273 0.02623 -0.01600 0.01332 81.08540 860.40017 119.47292 0.01085 0.00000 0.00000 0.00000 + C 6.77427 1.32519 10.31210 0.03001 0.02547 -0.00711 447.75527 -847.28873 140.58066 -0.00037 0.00000 0.00000 0.00000 + C -0.31742 1.33956 10.49310 -0.02217 0.00499 0.00144 1024.49943 -423.15343 364.81042 0.01704 0.00000 0.00000 0.00000 + C 2.47685 2.35857 -0.32772 -0.03392 -0.02841 -0.00835 -1261.60863 -901.20644 -476.03787 -0.00406 0.00000 0.00000 0.00000 + C 5.34404 2.29469 -0.42859 -0.06254 0.01338 -0.01143 -208.18333 860.02745 -130.80015 0.00309 0.00000 0.00000 0.00000 + C 3.14694 3.56309 -0.34935 0.02532 0.01168 -0.02245 760.33961 973.36362 -224.19479 -0.00227 0.00000 0.00000 0.00000 + C 4.58952 3.52879 -0.45670 -0.01074 -0.00404 0.01879 -1106.78863 -309.41817 -926.33965 -0.01200 0.00000 0.00000 0.00000 + C 6.10416 2.55442 10.11252 -0.04690 0.01678 0.04583 -121.09343 113.11799 -270.38381 -0.02081 0.00000 0.00000 0.00000 + C 0.38718 2.54927 10.61163 -0.02322 0.03715 -0.02727 281.93950 490.75941 45.08085 -0.01554 0.00000 0.00000 0.00000 + C 6.71931 3.81609 10.33024 0.06955 -0.03684 -0.00656 -179.00960 -71.51852 425.32540 0.01862 0.00000 0.00000 0.00000 + C -0.36752 3.82219 10.52748 0.01630 -0.02870 -0.00548 133.87084 712.75334 -82.49044 -0.02067 0.00000 0.00000 0.00000 +32 +time= 464.000 (fs) Energy= -186.53258 (Hartree) Temperature= 536.411 (Given Temp.= 678.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.72454 -0.12309 -0.32046 -0.01009 0.00777 0.00213 -434.69091 -216.36969 -500.42029 -0.00737 0.00000 0.00000 0.00000 + C 1.04347 -0.04627 -0.34003 -0.03342 -0.03268 0.01328 -1132.89439 431.57461 1.42919 -0.00110 0.00000 0.00000 0.00000 + C 7.42742 1.12057 -0.26964 0.00185 0.00399 -0.00643 25.81862 -998.52135 -510.55968 -0.00877 0.00000 0.00000 0.00000 + C 0.34472 1.17458 -0.19105 -0.02457 -0.01856 -0.02510 -329.00175 -94.17673 -400.03216 -0.00166 0.00000 0.00000 0.00000 + C 1.81458 0.11365 10.54975 -0.02394 -0.01813 -0.02977 -95.38008 -6.12491 1199.41453 -0.00690 0.00000 0.00000 0.00000 + C 4.66368 0.11165 10.11997 -0.00491 0.03367 0.02616 482.36433 259.40371 -264.72195 -0.01196 0.00000 0.00000 0.00000 + C 2.49897 1.33834 10.41009 0.03604 -0.00794 0.00047 546.64618 -97.75535 3.79829 0.00540 0.00000 0.00000 0.00000 + C 3.94732 1.37111 10.26120 -0.01274 -0.01917 -0.00524 480.93156 731.73205 -1436.02114 -0.01567 0.00000 0.00000 0.00000 + C 6.71165 2.35034 -0.40649 0.03999 -0.00950 0.02135 47.72204 830.87962 561.48829 0.00867 0.00000 0.00000 0.00000 + C 1.02108 2.39910 -0.27979 0.02975 -0.01510 0.00071 1111.75560 -860.97904 -244.54527 0.00966 0.00000 0.00000 0.00000 + C 7.44391 3.58381 -0.31641 -0.02189 -0.00331 -0.00787 -735.12924 -322.77445 837.58162 0.00682 0.00000 0.00000 0.00000 + C 0.32160 3.60428 -0.33447 0.01252 0.02772 0.00950 9.86271 51.02338 1501.54895 -0.00334 0.00000 0.00000 0.00000 + C 1.79592 2.54714 10.43667 -0.00878 0.01815 0.01316 -51.97944 -797.31137 579.38690 0.02102 0.00000 0.00000 0.00000 + C 4.64554 2.61193 10.25044 0.02500 -0.03737 -0.02476 101.26398 220.35470 -1431.72562 0.01473 0.00000 0.00000 0.00000 + C 2.46887 3.78060 10.33972 0.04955 0.02496 0.01951 563.39383 -155.25857 178.56424 -0.01778 0.00000 0.00000 0.00000 + C 3.96284 3.82369 10.25362 -0.04876 -0.00210 -0.00766 16.76225 -96.86789 693.70478 0.00390 0.00000 0.00000 0.00000 + C 2.41951 -0.11148 -0.40989 0.03952 -0.00603 0.00617 -91.41923 -868.28014 1008.80336 0.01662 0.00000 0.00000 0.00000 + C 5.27276 -0.15490 -0.36952 0.03147 -0.00804 -0.01884 605.39902 939.92218 -517.59102 0.01111 0.00000 0.00000 0.00000 + C 3.15434 1.07941 -0.45710 0.01425 0.03564 0.01028 147.62230 438.26401 -619.74305 -0.01078 0.00000 0.00000 0.00000 + C 4.60360 1.06025 -0.48383 -0.01899 0.02369 0.01576 -503.34183 -124.23083 8.87595 -0.00463 0.00000 0.00000 0.00000 + C 6.10390 0.10761 10.23000 -0.05655 0.01407 -0.00631 -492.54296 -659.96225 373.90213 0.02198 0.00000 0.00000 0.00000 + C 0.35702 0.12788 10.51443 0.03035 -0.02640 0.01483 185.47035 769.25567 169.99856 0.01558 0.00000 0.00000 0.00000 + C 6.77984 1.31801 10.31317 0.02425 0.03057 -0.00797 556.43294 -717.94839 107.29499 -0.00681 0.00000 0.00000 0.00000 + C -0.30838 1.33566 10.49669 -0.03199 0.01725 0.00030 903.28776 -390.02484 359.54029 0.01927 0.00000 0.00000 0.00000 + C 2.46324 2.34867 -0.33267 -0.01042 -0.01093 -0.00899 -1361.59242 -989.64404 -495.76423 -0.00542 0.00000 0.00000 0.00000 + C 5.33948 2.30357 -0.43032 -0.05954 0.00511 -0.01150 -456.54203 888.52196 -173.48450 0.00195 0.00000 0.00000 0.00000 + C 3.15534 3.57301 -0.35244 0.00377 -0.01000 -0.02037 840.48485 991.51840 -308.95278 -0.00246 0.00000 0.00000 0.00000 + C 4.57835 3.52563 -0.46491 0.00549 0.01022 0.02031 -1117.04776 -316.50435 -821.92839 -0.00930 0.00000 0.00000 0.00000 + C 6.10107 2.55620 10.11177 -0.03760 0.00908 0.04550 -308.41188 178.05282 -75.67199 -0.02261 0.00000 0.00000 0.00000 + C 0.38897 2.55554 10.61095 -0.02413 0.03179 -0.02615 178.89726 627.23420 -67.42677 -0.01653 0.00000 0.00000 0.00000 + C 6.72040 3.81390 10.33410 0.06873 -0.03730 -0.00716 109.63421 -219.37247 385.64650 0.01968 0.00000 0.00000 0.00000 + C -0.36556 3.82794 10.52646 0.01567 -0.03110 -0.00480 196.22415 574.36935 -102.38974 -0.02330 0.00000 0.00000 0.00000 +32 +time= 465.000 (fs) Energy= -186.53727 (Hartree) Temperature= 544.962 (Given Temp.= 678.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.71991 -0.12488 -0.32523 -0.00605 0.00906 0.00296 -463.26417 -178.46436 -477.35923 -0.00369 0.00000 0.00000 0.00000 + C 1.03110 -0.04341 -0.33948 -0.01742 -0.04106 0.01454 -1236.40152 285.95386 55.45293 0.00098 0.00000 0.00000 0.00000 + C 7.42775 1.11103 -0.27486 -0.00218 0.01704 -0.00541 32.61754 -953.46794 -522.09647 -0.01160 0.00000 0.00000 0.00000 + C 0.34052 1.17291 -0.19596 -0.02360 -0.01769 -0.02432 -419.61380 -167.08056 -490.82897 0.00214 0.00000 0.00000 0.00000 + C 1.81268 0.11285 10.56018 -0.01471 -0.01772 -0.03283 -190.17557 -79.84649 1043.44353 -0.00935 0.00000 0.00000 0.00000 + C 4.66817 0.11555 10.11846 -0.01302 0.02843 0.02644 448.45639 389.12305 -150.56459 -0.01195 0.00000 0.00000 0.00000 + C 2.50575 1.33706 10.41015 0.03024 -0.00935 0.00111 677.77037 -127.30537 5.54016 0.00520 0.00000 0.00000 0.00000 + C 3.95147 1.37744 10.24704 -0.01384 -0.02513 -0.00308 415.17832 632.51326 -1416.00485 -0.01523 0.00000 0.00000 0.00000 + C 6.71375 2.35803 -0.40017 0.02928 -0.02268 0.01942 209.32498 768.20161 632.24515 0.00622 0.00000 0.00000 0.00000 + C 1.03309 2.39012 -0.28213 0.00828 -0.00433 0.00235 1200.91452 -897.66608 -234.66497 0.01053 0.00000 0.00000 0.00000 + C 7.43588 3.58054 -0.30859 -0.00933 0.00003 -0.00777 -803.11190 -326.95151 781.27428 0.00925 0.00000 0.00000 0.00000 + C 0.32221 3.60590 -0.31950 0.00905 0.01996 0.00650 60.61814 162.51081 1496.86965 -0.00899 0.00000 0.00000 0.00000 + C 1.79506 2.54014 10.44283 -0.00256 0.02720 0.01074 -86.23695 -700.36598 616.24798 0.02124 0.00000 0.00000 0.00000 + C 4.64754 2.61255 10.23553 0.02273 -0.03393 -0.02123 200.23225 61.73384 -1491.40845 0.01852 0.00000 0.00000 0.00000 + C 2.47637 3.78011 10.34225 0.04018 0.02172 0.02197 749.08476 -49.07783 252.85368 -0.01855 0.00000 0.00000 0.00000 + C 3.96102 3.82267 10.26004 -0.04346 0.00326 -0.01097 -182.38957 -102.63265 642.42819 0.00262 0.00000 0.00000 0.00000 + C 2.42023 -0.12016 -0.39984 0.03471 0.00964 0.00233 72.26671 -867.80050 1004.79270 0.01288 0.00000 0.00000 0.00000 + C 5.27993 -0.14610 -0.37532 0.01725 -0.01837 -0.01902 716.18990 880.05936 -579.49259 0.00748 0.00000 0.00000 0.00000 + C 3.15636 1.08512 -0.46270 0.00392 0.02174 0.01227 201.44711 570.84756 -560.02563 -0.00959 0.00000 0.00000 0.00000 + C 4.59794 1.06000 -0.48310 -0.01087 0.03052 0.01387 -566.18325 -24.11904 72.76252 -0.00247 0.00000 0.00000 0.00000 + C 6.09681 0.10177 10.23338 -0.04332 0.01887 -0.00607 -708.76422 -583.61362 337.33416 0.02453 0.00000 0.00000 0.00000 + C 0.36006 0.13428 10.51668 0.03245 -0.03508 0.01587 303.81061 639.49248 225.45495 0.01930 0.00000 0.00000 0.00000 + C 6.78623 1.31228 10.31389 0.01620 0.03320 -0.00874 639.22372 -572.68455 71.64855 -0.01230 0.00000 0.00000 0.00000 + C -0.30091 1.33257 10.50020 -0.03942 0.02817 -0.00080 746.87724 -308.48905 350.32820 0.02060 0.00000 0.00000 0.00000 + C 2.44959 2.33862 -0.33786 0.01384 0.00428 -0.00952 -1364.76039 -1005.64668 -518.16180 -0.00544 0.00000 0.00000 0.00000 + C 5.33262 2.31241 -0.43248 -0.05213 -0.00278 -0.01110 -685.98224 883.72958 -215.40881 0.00019 0.00000 0.00000 0.00000 + C 3.16366 3.58223 -0.35627 -0.01687 -0.02804 -0.01797 831.61031 922.18177 -383.10928 -0.00191 0.00000 0.00000 0.00000 + C 4.56772 3.52297 -0.47207 0.02171 0.02271 0.02106 -1062.42404 -265.73816 -715.51698 -0.00597 0.00000 0.00000 0.00000 + C 6.09654 2.55830 10.11289 -0.02623 0.00173 0.04450 -452.70015 209.90747 111.86561 -0.02315 0.00000 0.00000 0.00000 + C 0.38972 2.56293 10.60923 -0.02369 0.02484 -0.02475 75.41907 738.67577 -172.10924 -0.01670 0.00000 0.00000 0.00000 + C 6.72427 3.81024 10.33755 0.06340 -0.03416 -0.00803 386.54336 -365.03504 345.26363 0.01968 0.00000 0.00000 0.00000 + C -0.36301 3.83225 10.52527 0.01520 -0.03205 -0.00418 254.42247 431.05497 -119.05400 -0.02445 0.00000 0.00000 0.00000 +32 +time= 466.000 (fs) Energy= -186.53880 (Hartree) Temperature= 535.249 (Given Temp.= 677.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.71515 -0.12624 -0.32976 -0.00140 0.00961 0.00360 -475.14541 -136.61568 -452.15114 -0.00029 0.00000 0.00000 0.00000 + C 1.01837 -0.04230 -0.33835 -0.00071 -0.04742 0.01556 -1273.32957 110.64771 113.19815 0.00317 0.00000 0.00000 0.00000 + C 7.42797 1.10246 -0.28015 -0.00573 0.02841 -0.00422 22.84926 -857.74832 -529.78842 -0.01359 0.00000 0.00000 0.00000 + C 0.33548 1.17057 -0.20173 -0.02137 -0.01598 -0.02325 -504.26325 -234.62080 -576.50366 0.00526 0.00000 0.00000 0.00000 + C 1.81023 0.11135 10.56899 -0.00439 -0.01599 -0.03519 -244.86820 -149.90807 880.81274 -0.01122 0.00000 0.00000 0.00000 + C 4.67200 0.12049 10.11808 -0.02155 0.02165 0.02633 383.04470 494.31081 -38.63890 -0.01095 0.00000 0.00000 0.00000 + C 2.51357 1.33544 10.41025 0.02213 -0.00962 0.00187 782.43141 -161.91146 9.88281 0.00433 0.00000 0.00000 0.00000 + C 3.95494 1.38256 10.23314 -0.01410 -0.02980 -0.00098 347.33901 512.63763 -1389.58249 -0.01384 0.00000 0.00000 0.00000 + C 6.71698 2.36457 -0.39323 0.01566 -0.03448 0.01682 322.98864 654.55302 694.00701 0.00352 0.00000 0.00000 0.00000 + C 1.04510 2.38122 -0.28432 -0.01512 0.00533 0.00409 1201.63817 -890.62162 -218.65740 0.01072 0.00000 0.00000 0.00000 + C 7.42769 3.57736 -0.30131 0.00335 0.00411 -0.00737 -819.01172 -317.83268 728.07579 0.01139 0.00000 0.00000 0.00000 + C 0.32317 3.60830 -0.30468 0.00510 0.01120 0.00335 95.89490 239.42743 1482.13036 -0.01396 0.00000 0.00000 0.00000 + C 1.79412 2.53444 10.44926 0.00416 0.03424 0.00825 -94.26269 -570.17974 643.04929 0.02018 0.00000 0.00000 0.00000 + C 4.65042 2.61177 10.22016 0.01791 -0.02816 -0.01733 287.43916 -78.31207 -1536.92899 0.02106 0.00000 0.00000 0.00000 + C 2.48529 3.78051 10.34560 0.02914 0.01749 0.02405 892.32398 40.83611 335.47437 -0.01792 0.00000 0.00000 0.00000 + C 3.95747 3.82180 10.26584 -0.03510 0.00720 -0.01418 -354.53595 -86.50235 579.99815 0.00067 0.00000 0.00000 0.00000 + C 2.42235 -0.12821 -0.38997 0.02803 0.02401 -0.00144 211.82970 -804.60793 986.61210 0.00824 0.00000 0.00000 0.00000 + C 5.28759 -0.13829 -0.38173 0.00246 -0.02538 -0.01871 766.82208 780.90874 -641.10339 0.00376 0.00000 0.00000 0.00000 + C 3.15848 1.09156 -0.46765 -0.00545 0.00773 0.01419 211.90096 643.77512 -494.60309 -0.00833 0.00000 0.00000 0.00000 + C 4.59199 1.06101 -0.48183 -0.00256 0.03520 0.01185 -594.89093 101.00048 127.28893 -0.00067 0.00000 0.00000 0.00000 + C 6.08815 0.09686 10.23641 -0.02646 0.02147 -0.00528 -865.85305 -490.59187 303.28766 0.02552 0.00000 0.00000 0.00000 + C 0.36434 0.13907 10.51952 0.03204 -0.04088 0.01639 427.79240 478.83672 283.93565 0.02174 0.00000 0.00000 0.00000 + C 6.79311 1.30807 10.31423 0.00663 0.03363 -0.00936 687.72940 -421.55715 34.03332 -0.01656 0.00000 0.00000 0.00000 + C -0.29526 1.33072 10.50357 -0.04387 0.03639 -0.00185 565.60365 -185.13662 337.39716 0.02090 0.00000 0.00000 0.00000 + C 2.43688 2.32901 -0.34328 0.03742 0.01672 -0.00998 -1270.71334 -960.49883 -542.71653 -0.00414 0.00000 0.00000 0.00000 + C 5.32382 2.32089 -0.43502 -0.04143 -0.01006 -0.01015 -879.60238 848.06426 -254.75511 -0.00189 0.00000 0.00000 0.00000 + C 3.17106 3.59005 -0.36073 -0.03516 -0.04181 -0.01546 739.94278 782.43819 -445.86653 -0.00085 0.00000 0.00000 0.00000 + C 4.55828 3.52131 -0.47817 0.03661 0.03283 0.02106 -944.58829 -165.80951 -609.94542 -0.00233 0.00000 0.00000 0.00000 + C 6.09107 2.56042 10.11579 -0.01347 -0.00485 0.04284 -547.14305 211.17350 290.20659 -0.02239 0.00000 0.00000 0.00000 + C 0.38949 2.57113 10.60655 -0.02179 0.01666 -0.02305 -23.22916 819.62980 -268.30851 -0.01599 0.00000 0.00000 0.00000 + C 6.73061 3.80530 10.34058 0.05405 -0.02783 -0.00904 634.43466 -494.28728 303.00513 0.01860 0.00000 0.00000 0.00000 + C -0.35992 3.83513 10.52394 0.01491 -0.03156 -0.00361 309.43214 288.50245 -132.84565 -0.02412 0.00000 0.00000 0.00000 +32 +time= 467.000 (fs) Energy= -186.53753 (Hartree) Temperature= 507.776 (Given Temp.= 677.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.71047 -0.12718 -0.33401 0.00366 0.00950 0.00411 -468.42286 -93.82463 -425.61377 0.00275 0.00000 0.00000 0.00000 + C 1.00594 -0.04316 -0.33661 0.01535 -0.05100 0.01638 -1242.91376 -85.76513 173.77681 0.00531 0.00000 0.00000 0.00000 + C 7.42796 1.09526 -0.28549 -0.00890 0.03762 -0.00292 -1.13769 -719.39793 -533.12469 -0.01467 0.00000 0.00000 0.00000 + C 0.32970 1.16763 -0.20829 -0.01784 -0.01373 -0.02194 -578.25239 -293.70041 -656.28514 0.00754 0.00000 0.00000 0.00000 + C 1.80766 0.10924 10.57613 0.00629 -0.01328 -0.03687 -256.37549 -211.25816 714.20486 -0.01233 0.00000 0.00000 0.00000 + C 4.67485 0.12619 10.11877 -0.02964 0.01384 0.02580 285.10257 569.70047 69.81995 -0.00913 0.00000 0.00000 0.00000 + C 2.52209 1.33347 10.41042 0.01236 -0.00870 0.00262 852.28011 -196.92709 17.28720 0.00285 0.00000 0.00000 0.00000 + C 3.95775 1.38634 10.21957 -0.01373 -0.03290 0.00110 280.73193 377.62145 -1357.22284 -0.01163 0.00000 0.00000 0.00000 + C 6.72076 2.36954 -0.38578 0.00101 -0.04419 0.01377 378.45057 496.74355 744.51068 0.00076 0.00000 0.00000 0.00000 + C 1.05619 2.37276 -0.28628 -0.03854 0.01332 0.00587 1108.50580 -845.59230 -196.23890 0.01023 0.00000 0.00000 0.00000 + C 7.41985 3.57444 -0.29452 0.01502 0.00843 -0.00677 -783.91107 -292.76342 678.96988 0.01305 0.00000 0.00000 0.00000 + C 0.32431 3.61108 -0.29011 0.00090 0.00195 0.00014 114.19190 278.85529 1457.07969 -0.01788 0.00000 0.00000 0.00000 + C 1.79337 2.53028 10.45586 0.01081 0.03892 0.00577 -74.79845 -415.56003 659.90561 0.01785 0.00000 0.00000 0.00000 + C 4.65395 2.60986 10.20449 0.01094 -0.02080 -0.01301 352.99828 -191.16085 -1567.43519 0.02214 0.00000 0.00000 0.00000 + C 2.49517 3.78163 10.34985 0.01688 0.01278 0.02564 987.91371 111.14709 424.84767 -0.01592 0.00000 0.00000 0.00000 + C 3.95259 3.82125 10.27091 -0.02425 0.00951 -0.01721 -488.47710 -54.84896 507.01105 -0.00159 0.00000 0.00000 0.00000 + C 2.42556 -0.13506 -0.38042 0.02022 0.03597 -0.00504 320.69222 -685.59089 954.96279 0.00317 0.00000 0.00000 0.00000 + C 5.29516 -0.13172 -0.38874 -0.01215 -0.02919 -0.01797 756.80698 656.90173 -700.65952 0.00026 0.00000 0.00000 0.00000 + C 3.16032 1.09814 -0.47189 -0.01311 -0.00547 0.01591 184.14695 658.47067 -423.73243 -0.00701 0.00000 0.00000 0.00000 + C 4.58609 1.06343 -0.48011 0.00531 0.03749 0.00972 -589.78251 241.96736 172.35667 0.00060 0.00000 0.00000 0.00000 + C 6.07864 0.09296 10.23915 -0.00742 0.02207 -0.00415 -951.15870 -390.17857 273.85531 0.02499 0.00000 0.00000 0.00000 + C 0.36981 0.14206 10.52296 0.02889 -0.04306 0.01641 547.35845 299.49683 343.42496 0.02271 0.00000 0.00000 0.00000 + C 6.80008 1.30533 10.31418 -0.00378 0.03236 -0.00972 696.80017 -273.29835 -5.02098 -0.01941 0.00000 0.00000 0.00000 + C -0.29154 1.33040 10.50678 -0.04504 0.04095 -0.00282 371.79426 -31.83108 321.05678 0.02011 0.00000 0.00000 0.00000 + C 2.42604 2.32034 -0.34898 0.05859 0.02653 -0.01026 -1084.76367 -867.16443 -569.20602 -0.00177 0.00000 0.00000 0.00000 + C 5.31356 2.32874 -0.43792 -0.02877 -0.01643 -0.00874 -1025.66248 784.80931 -289.48779 -0.00395 0.00000 0.00000 0.00000 + C 3.17683 3.59597 -0.36570 -0.04988 -0.05119 -0.01295 577.14005 591.34992 -497.28239 0.00031 0.00000 0.00000 0.00000 + C 4.55057 3.52104 -0.48325 0.04883 0.04039 0.02049 -770.50742 -27.51174 -508.04993 0.00130 0.00000 0.00000 0.00000 + C 6.08519 2.56227 10.12036 -0.00001 -0.01032 0.04056 -587.79687 185.86065 457.47094 -0.02043 0.00000 0.00000 0.00000 + C 0.38838 2.57979 10.60299 -0.01833 0.00773 -0.02114 -111.52891 866.18543 -355.33662 -0.01442 0.00000 0.00000 0.00000 + C 6.73900 3.79935 10.34317 0.04154 -0.01930 -0.01009 838.40004 -594.91102 258.22059 0.01657 0.00000 0.00000 0.00000 + C -0.35630 3.83665 10.52250 0.01469 -0.02966 -0.00307 362.17540 152.17521 -144.06527 -0.02235 0.00000 0.00000 0.00000 +32 +time= 468.000 (fs) Energy= -186.53463 (Hartree) Temperature= 468.592 (Given Temp.= 677.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.70605 -0.12771 -0.33799 0.00877 0.00879 0.00447 -441.98419 -52.73727 -398.33652 0.00537 0.00000 0.00000 0.00000 + C 0.99444 -0.04608 -0.33425 0.02979 -0.05126 0.01697 -1149.72554 -291.96576 236.47122 0.00725 0.00000 0.00000 0.00000 + C 7.42759 1.08978 -0.29081 -0.01177 0.04434 -0.00161 -37.44603 -548.15278 -531.94399 -0.01481 0.00000 0.00000 0.00000 + C 0.32333 1.16420 -0.21559 -0.01308 -0.01137 -0.02039 -636.91372 -342.59588 -729.73794 0.00903 0.00000 0.00000 0.00000 + C 1.80542 0.10663 10.58159 0.01675 -0.00990 -0.03773 -224.37763 -260.32946 546.18744 -0.01257 0.00000 0.00000 0.00000 + C 4.67642 0.13231 10.12051 -0.03633 0.00552 0.02484 157.06995 612.24922 173.50796 -0.00674 0.00000 0.00000 0.00000 + C 2.53091 1.33120 10.41070 0.00163 -0.00657 0.00334 881.85444 -227.64437 27.60644 0.00090 0.00000 0.00000 0.00000 + C 3.95993 1.38868 10.20638 -0.01294 -0.03421 0.00315 217.78052 234.00371 -1319.41717 -0.00877 0.00000 0.00000 0.00000 + C 6.72449 2.37258 -0.37796 -0.01292 -0.05103 0.01045 373.32078 304.06611 782.55166 -0.00192 0.00000 0.00000 0.00000 + C 1.06543 2.36506 -0.28796 -0.05943 0.01934 0.00756 923.94397 -770.48081 -167.39669 0.00897 0.00000 0.00000 0.00000 + C 7.41282 3.57192 -0.28818 0.02470 0.01228 -0.00609 -703.34519 -251.18969 634.70489 0.01403 0.00000 0.00000 0.00000 + C 0.32546 3.61388 -0.27589 -0.00331 -0.00750 -0.00296 115.08215 279.94697 1421.98018 -0.02047 0.00000 0.00000 0.00000 + C 1.79308 2.52782 10.46254 0.01687 0.04117 0.00343 -28.80075 -246.45063 667.33200 0.01438 0.00000 0.00000 0.00000 + C 4.65784 2.60714 10.18867 0.00266 -0.01267 -0.00841 389.02937 -271.43543 -1582.08984 0.02166 0.00000 0.00000 0.00000 + C 2.50549 3.78323 10.35504 0.00391 0.00781 0.02666 1032.65705 160.60175 519.18598 -0.01269 0.00000 0.00000 0.00000 + C 3.94683 3.82110 10.27516 -0.01163 0.01024 -0.02000 -575.53049 -14.68384 424.33409 -0.00385 0.00000 0.00000 0.00000 + C 2.42951 -0.14028 -0.37131 0.01188 0.04471 -0.00830 395.40444 -521.89316 911.00564 -0.00185 0.00000 0.00000 0.00000 + C 5.30205 -0.12651 -0.39630 -0.02565 -0.03002 -0.01676 688.66246 521.58504 -756.80372 -0.00277 0.00000 0.00000 0.00000 + C 3.16158 1.10434 -0.47537 -0.01854 -0.01712 0.01732 126.09356 619.95916 -348.32463 -0.00551 0.00000 0.00000 0.00000 + C 4.58055 1.06732 -0.47803 0.01218 0.03730 0.00747 -553.61480 389.11187 207.85991 0.00129 0.00000 0.00000 0.00000 + C 6.06906 0.09006 10.24165 0.01196 0.02110 -0.00294 -958.12970 -290.51469 250.22526 0.02307 0.00000 0.00000 0.00000 + C 0.37633 0.14322 10.52698 0.02315 -0.04138 0.01595 651.94050 116.29632 402.04686 0.02215 0.00000 0.00000 0.00000 + C 6.80672 1.30399 10.31373 -0.01420 0.02979 -0.00973 664.29462 -134.47002 -44.52734 -0.02078 0.00000 0.00000 0.00000 + C -0.28975 1.33176 10.50980 -0.04291 0.04135 -0.00373 178.75356 136.15301 301.70220 0.01828 0.00000 0.00000 0.00000 + C 2.41785 2.31296 -0.35495 0.07522 0.03420 -0.01033 -818.88746 -737.57926 -597.08400 0.00122 0.00000 0.00000 0.00000 + C 5.30239 2.33572 -0.44110 -0.01529 -0.02165 -0.00694 -1118.00187 698.44711 -318.04771 -0.00563 0.00000 0.00000 0.00000 + C 3.18042 3.59964 -0.37108 -0.05993 -0.05650 -0.01067 359.28785 367.79708 -537.90730 0.00123 0.00000 0.00000 0.00000 + C 4.54505 3.52242 -0.48737 0.05712 0.04541 0.01949 -552.19937 138.10348 -411.85189 0.00456 0.00000 0.00000 0.00000 + C 6.07946 2.56367 10.12648 0.01331 -0.01446 0.03771 -573.39861 139.14528 611.92325 -0.01746 0.00000 0.00000 0.00000 + C 0.38654 2.58855 10.59867 -0.01343 -0.00169 -0.01897 -183.63121 876.51563 -432.88880 -0.01207 0.00000 0.00000 0.00000 + C 6.74887 3.79276 10.34527 0.02703 -0.00961 -0.01104 987.50428 -659.14674 210.73615 0.01379 0.00000 0.00000 0.00000 + C -0.35216 3.83693 10.52097 0.01440 -0.02643 -0.00255 413.30704 27.28808 -153.00357 -0.01930 0.00000 0.00000 0.00000 +32 +time= 469.000 (fs) Energy= -186.53167 (Hartree) Temperature= 427.502 (Given Temp.= 676.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.70209 -0.12786 -0.34170 0.01346 0.00772 0.00470 -396.16334 -15.61302 -371.02487 0.00748 0.00000 0.00000 0.00000 + C 0.98442 -0.05103 -0.33124 0.04197 -0.04791 0.01728 -1002.02522 -494.94637 300.56747 0.00883 0.00000 0.00000 0.00000 + C 7.42674 1.08624 -0.29607 -0.01443 0.04831 -0.00031 -84.72012 -354.54068 -526.50472 -0.01399 0.00000 0.00000 0.00000 + C 0.31657 1.16039 -0.22355 -0.00728 -0.00929 -0.01866 -676.03421 -381.33266 -796.61052 0.00990 0.00000 0.00000 0.00000 + C 1.80391 0.10369 10.58539 0.02622 -0.00609 -0.03781 -150.84983 -294.92746 379.69432 -0.01192 0.00000 0.00000 0.00000 + C 4.67647 0.13852 10.12322 -0.04069 -0.00303 0.02353 5.00234 621.00001 271.19026 -0.00406 0.00000 0.00000 0.00000 + C 2.53960 1.32870 10.41110 -0.00921 -0.00348 0.00393 868.65075 -249.37095 40.69414 -0.00136 0.00000 0.00000 0.00000 + C 3.96153 1.38957 10.19361 -0.01198 -0.03362 0.00522 159.98779 88.88320 -1276.75730 -0.00542 0.00000 0.00000 0.00000 + C 6.72761 2.37347 -0.36988 -0.02481 -0.05426 0.00707 312.09279 88.59072 807.67378 -0.00445 0.00000 0.00000 0.00000 + C 1.07203 2.35832 -0.28928 -0.07516 0.02337 0.00893 660.17706 -674.03288 -132.68169 0.00690 0.00000 0.00000 0.00000 + C 7.40696 3.56997 -0.28222 0.03168 0.01497 -0.00542 -586.49384 -195.31806 595.53571 0.01419 0.00000 0.00000 0.00000 + C 0.32645 3.61631 -0.26211 -0.00729 -0.01676 -0.00583 98.97722 242.98560 1377.86174 -0.02147 0.00000 0.00000 0.00000 + C 1.79349 2.52709 10.46920 0.02185 0.04110 0.00127 40.81225 -72.59742 666.33409 0.00996 0.00000 0.00000 0.00000 + C 4.66175 2.60397 10.17286 -0.00600 -0.00463 -0.00367 391.15019 -317.12117 -1580.75314 0.01965 0.00000 0.00000 0.00000 + C 2.51575 3.78512 10.36121 -0.00909 0.00298 0.02707 1025.38159 188.92656 616.49788 -0.00843 0.00000 0.00000 0.00000 + C 3.94073 3.82138 10.27849 0.00197 0.00973 -0.02254 -610.10882 27.51623 333.03337 -0.00580 0.00000 0.00000 0.00000 + C 2.43386 -0.14356 -0.36275 0.00354 0.04975 -0.01116 435.07493 -327.35081 856.59900 -0.00646 0.00000 0.00000 0.00000 + C 5.30773 -0.12263 -0.40439 -0.03720 -0.02850 -0.01508 568.26716 387.10154 -808.20359 -0.00516 0.00000 0.00000 0.00000 + C 3.16205 1.10970 -0.47807 -0.02140 -0.02674 0.01840 47.46592 535.98987 -269.62190 -0.00370 0.00000 0.00000 0.00000 + C 4.57564 1.07265 -0.47569 0.01753 0.03482 0.00514 -491.32472 532.82532 233.75605 0.00148 0.00000 0.00000 0.00000 + C 6.06018 0.08808 10.24398 0.02987 0.01916 -0.00182 -887.62857 -197.69860 232.61436 0.01989 0.00000 0.00000 0.00000 + C 0.38365 0.14267 10.53156 0.01527 -0.03620 0.01502 731.89037 -55.48020 458.24736 0.02011 0.00000 0.00000 0.00000 + C 6.81263 1.30389 10.31290 -0.02392 0.02639 -0.00935 591.28719 -9.65304 -83.26152 -0.02067 0.00000 0.00000 0.00000 + C -0.28976 1.33479 10.51259 -0.03781 0.03790 -0.00452 -0.67279 302.13583 279.71088 0.01556 0.00000 0.00000 0.00000 + C 2.41292 2.30715 -0.36120 0.08508 0.04006 -0.01004 -492.94344 -581.13304 -625.81327 0.00429 0.00000 0.00000 0.00000 + C 5.29083 2.34166 -0.44449 -0.00192 -0.02540 -0.00488 -1155.31536 594.21747 -339.19863 -0.00663 0.00000 0.00000 0.00000 + C 3.18149 3.60093 -0.37677 -0.06447 -0.05814 -0.00868 106.21155 128.52464 -569.35897 0.00168 0.00000 0.00000 0.00000 + C 4.54199 3.52562 -0.49060 0.06050 0.04798 0.01826 -306.26159 320.61864 -322.85270 0.00712 0.00000 0.00000 0.00000 + C 6.07440 2.56443 10.13400 0.02542 -0.01718 0.03433 -506.07443 76.89925 752.32386 -0.01374 0.00000 0.00000 0.00000 + C 0.38420 2.59705 10.59366 -0.00725 -0.01123 -0.01665 -234.40635 849.85286 -500.65262 -0.00912 0.00000 0.00000 0.00000 + C 6.75963 3.78593 10.34688 0.01173 0.00023 -0.01171 1075.72242 -683.57944 160.91029 0.01054 0.00000 0.00000 0.00000 + C -0.34753 3.83611 10.51937 0.01390 -0.02198 -0.00209 462.87113 -81.37192 -159.94912 -0.01517 0.00000 0.00000 0.00000 +32 +time= 470.000 (fs) Energy= -186.53017 (Hartree) Temperature= 394.992 (Given Temp.= 676.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69876 -0.12770 -0.34515 0.01723 0.00641 0.00478 -333.09388 16.27358 -344.28091 0.00904 0.00000 0.00000 0.00000 + C 0.97632 -0.05784 -0.32759 0.05153 -0.04109 0.01727 -809.99950 -681.02248 365.23185 0.00992 0.00000 0.00000 0.00000 + C 7.42532 1.08474 -0.30124 -0.01673 0.04932 0.00096 -142.06050 -149.67448 -517.10398 -0.01219 0.00000 0.00000 0.00000 + C 0.30965 1.15627 -0.23212 -0.00075 -0.00770 -0.01673 -692.16489 -411.65556 -856.88918 0.01034 0.00000 0.00000 0.00000 + C 1.80351 0.10055 10.58756 0.03402 -0.00202 -0.03705 -40.50232 -313.88033 217.29722 -0.01050 0.00000 0.00000 0.00000 + C 4.67485 0.14448 10.12684 -0.04179 -0.01146 0.02188 -161.65901 596.06231 362.02622 -0.00134 0.00000 0.00000 0.00000 + C 2.54773 1.32612 10.41166 -0.01935 0.00029 0.00426 813.38457 -258.58703 55.94724 -0.00374 0.00000 0.00000 0.00000 + C 3.96261 1.38906 10.18131 -0.01112 -0.03114 0.00725 107.71395 -50.52991 -1229.56759 -0.00175 0.00000 0.00000 0.00000 + C 6.72966 2.37211 -0.36168 -0.03390 -0.05345 0.00373 204.23410 -135.26286 820.28091 -0.00683 0.00000 0.00000 0.00000 + C 1.07542 2.35267 -0.29022 -0.08360 0.02544 0.00984 339.22906 -564.78292 -93.44381 0.00397 0.00000 0.00000 0.00000 + C 7.40251 3.56867 -0.27661 0.03554 0.01595 -0.00483 -444.98773 -130.09134 561.33635 0.01345 0.00000 0.00000 0.00000 + C 0.32712 3.61801 -0.24885 -0.01092 -0.02556 -0.00842 67.13776 169.49305 1326.17306 -0.02074 0.00000 0.00000 0.00000 + C 1.79478 2.52806 10.47578 0.02536 0.03898 -0.00063 129.40024 97.08164 658.09014 0.00491 0.00000 0.00000 0.00000 + C 4.66533 2.60067 10.15722 -0.01395 0.00266 0.00102 358.69056 -329.65230 -1563.82460 0.01626 0.00000 0.00000 0.00000 + C 2.52542 3.78709 10.36836 -0.02137 -0.00152 0.02685 967.43124 197.31508 714.83527 -0.00347 0.00000 0.00000 0.00000 + C 3.93483 3.82205 10.28083 0.01543 0.00823 -0.02465 -589.71602 66.78783 234.04858 -0.00725 0.00000 0.00000 0.00000 + C 2.43827 -0.14473 -0.35481 -0.00442 0.05084 -0.01363 440.76954 -117.13912 793.61088 -0.01039 0.00000 0.00000 0.00000 + C 5.31178 -0.12001 -0.41292 -0.04587 -0.02511 -0.01296 404.53780 262.61713 -853.58519 -0.00688 0.00000 0.00000 0.00000 + C 3.16164 1.11386 -0.47996 -0.02169 -0.03390 0.01908 -41.10568 415.72528 -188.84145 -0.00148 0.00000 0.00000 0.00000 + C 4.57154 1.07930 -0.47319 0.02096 0.03016 0.00271 -409.64515 664.57952 250.07362 0.00130 0.00000 0.00000 0.00000 + C 6.05271 0.08693 10.24618 0.04451 0.01667 -0.00100 -747.46294 -115.29356 220.46596 0.01563 0.00000 0.00000 0.00000 + C 0.39145 0.14064 10.53666 0.00608 -0.02840 0.01368 779.60080 -202.52991 510.46652 0.01677 0.00000 0.00000 0.00000 + C 6.81745 1.30488 10.31170 -0.03227 0.02245 -0.00853 481.44030 98.52583 -119.81838 -0.01920 0.00000 0.00000 0.00000 + C -0.29131 1.33930 10.51515 -0.03046 0.03128 -0.00521 -155.42282 451.12447 255.55076 0.01220 0.00000 0.00000 0.00000 + C 2.41157 2.30310 -0.36775 0.08654 0.04439 -0.00925 -134.78188 -405.43295 -654.26782 0.00696 0.00000 0.00000 0.00000 + C 5.27943 2.34645 -0.44801 0.01071 -0.02742 -0.00259 -1139.85359 478.26921 -352.29232 -0.00684 0.00000 0.00000 0.00000 + C 3.17989 3.59981 -0.38271 -0.06331 -0.05634 -0.00705 -159.80681 -112.01527 -593.38739 0.00159 0.00000 0.00000 0.00000 + C 4.54146 3.53073 -0.49301 0.05857 0.04805 0.01690 -52.49209 510.49017 -241.58621 0.00879 0.00000 0.00000 0.00000 + C 6.07048 2.56448 10.14278 0.03539 -0.01848 0.03042 -391.81304 5.01416 877.65536 -0.00961 0.00000 0.00000 0.00000 + C 0.38160 2.60492 10.58807 -0.00009 -0.02058 -0.01420 -259.34733 786.71256 -558.65370 -0.00580 0.00000 0.00000 0.00000 + C 6.77065 3.77924 10.34798 -0.00314 0.00951 -0.01206 1101.96121 -668.81154 109.73333 0.00713 0.00000 0.00000 0.00000 + C -0.34243 3.83442 10.51772 0.01300 -0.01646 -0.00166 510.38408 -169.71027 -165.28072 -0.01025 0.00000 0.00000 0.00000 +32 +time= 471.000 (fs) Energy= -186.53108 (Hartree) Temperature= 378.930 (Given Temp.= 676.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69619 -0.12728 -0.34833 0.01960 0.00505 0.00471 -256.66541 42.25154 -318.64577 0.00994 0.00000 0.00000 0.00000 + C 0.97048 -0.06621 -0.32329 0.05823 -0.03131 0.01687 -584.61807 -837.43833 429.55702 0.01043 0.00000 0.00000 0.00000 + C 7.42324 1.08529 -0.30628 -0.01858 0.04737 0.00216 -208.15040 55.08637 -504.09825 -0.00943 0.00000 0.00000 0.00000 + C 0.30282 1.15191 -0.24123 0.00608 -0.00671 -0.01458 -683.11323 -435.96328 -910.40823 0.01046 0.00000 0.00000 0.00000 + C 1.80450 0.09738 10.58818 0.03952 0.00215 -0.03551 99.60606 -316.62415 61.63309 -0.00847 0.00000 0.00000 0.00000 + C 4.67155 0.14987 10.13129 -0.03908 -0.01959 0.02001 -330.09795 538.61791 445.32788 0.00123 0.00000 0.00000 0.00000 + C 2.55493 1.32359 10.41239 -0.02806 0.00443 0.00427 719.78831 -252.86399 72.40135 -0.00610 0.00000 0.00000 0.00000 + C 3.96321 1.38729 10.16953 -0.01063 -0.02692 0.00931 60.21749 -177.26979 -1178.27482 0.00211 0.00000 0.00000 0.00000 + C 6.73027 2.36859 -0.35347 -0.03986 -0.04840 0.00057 61.69418 -351.92599 821.14335 -0.00897 0.00000 0.00000 0.00000 + C 1.07533 2.34816 -0.29073 -0.08388 0.02575 0.01010 -9.34452 -450.59297 -51.49909 0.00027 0.00000 0.00000 0.00000 + C 7.39959 3.56805 -0.27129 0.03614 0.01494 -0.00437 -291.52163 -62.42558 531.64791 0.01186 0.00000 0.00000 0.00000 + C 0.32733 3.61863 -0.23616 -0.01397 -0.03351 -0.01068 21.16935 61.76177 1268.31932 -0.01838 0.00000 0.00000 0.00000 + C 1.79709 2.53061 10.48222 0.02714 0.03510 -0.00229 231.05344 255.12161 643.91828 -0.00040 0.00000 0.00000 0.00000 + C 4.66829 2.59754 10.14190 -0.02019 0.00869 0.00545 295.18700 -312.96583 -1532.19643 0.01172 0.00000 0.00000 0.00000 + C 2.53405 3.78897 10.37648 -0.03197 -0.00552 0.02591 862.81413 187.61416 812.26917 0.00187 0.00000 0.00000 0.00000 + C 3.92967 3.82304 10.28212 0.02769 0.00602 -0.02625 -516.11966 99.34202 128.88645 -0.00813 0.00000 0.00000 0.00000 + C 2.44242 -0.14380 -0.34757 -0.01179 0.04801 -0.01566 414.89662 93.26615 723.77562 -0.01350 0.00000 0.00000 0.00000 + C 5.31387 -0.11846 -0.42184 -0.05087 -0.02021 -0.01042 209.44349 155.10583 -891.72032 -0.00794 0.00000 0.00000 0.00000 + C 3.16035 1.11655 -0.48103 -0.01955 -0.03835 0.01936 -129.30790 269.48894 -107.33323 0.00110 0.00000 0.00000 0.00000 + C 4.56838 1.08706 -0.47062 0.02220 0.02359 0.00025 -316.56624 776.48471 256.76011 0.00096 0.00000 0.00000 0.00000 + C 6.04719 0.08648 10.24830 0.05472 0.01402 -0.00057 -551.92298 -44.96549 212.46964 0.01057 0.00000 0.00000 0.00000 + C 0.39935 0.13749 10.54224 -0.00339 -0.01900 0.01203 790.80711 -315.35300 557.53057 0.01243 0.00000 0.00000 0.00000 + C 6.82085 1.30677 10.31018 -0.03862 0.01820 -0.00724 340.72810 188.81218 -152.70354 -0.01656 0.00000 0.00000 0.00000 + C -0.29409 1.34501 10.51745 -0.02173 0.02245 -0.00583 -277.52814 571.38330 229.67484 0.00850 0.00000 0.00000 0.00000 + C 2.41379 2.30093 -0.37455 0.07912 0.04708 -0.00788 222.24134 -216.39529 -680.68612 0.00889 0.00000 0.00000 0.00000 + C 5.26867 2.35002 -0.45158 0.02215 -0.02745 -0.00022 -1075.93767 357.50060 -356.74711 -0.00626 0.00000 0.00000 0.00000 + C 3.17572 3.59640 -0.38883 -0.05674 -0.05130 -0.00572 -416.48182 -340.96015 -611.87904 0.00101 0.00000 0.00000 0.00000 + C 4.54335 3.53771 -0.49469 0.05157 0.04544 0.01546 188.43799 698.44942 -168.11886 0.00956 0.00000 0.00000 0.00000 + C 6.06808 2.56378 10.15265 0.04216 -0.01834 0.02604 -239.90199 -70.80229 986.88165 -0.00539 0.00000 0.00000 0.00000 + C 0.37905 2.61180 10.58200 0.00762 -0.02924 -0.01158 -255.16317 688.53889 -607.05913 -0.00231 0.00000 0.00000 0.00000 + C 6.78135 3.77306 10.34856 -0.01655 0.01773 -0.01193 1069.69957 -618.10239 58.36026 0.00382 0.00000 0.00000 0.00000 + C -0.33688 3.83207 10.51603 0.01152 -0.01023 -0.00125 554.65661 -234.17688 -169.18659 -0.00489 0.00000 0.00000 0.00000 +32 +time= 472.000 (fs) Energy= -186.53448 (Hartree) Temperature= 382.090 (Given Temp.= 675.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69447 -0.12666 -0.35128 0.02029 0.00371 0.00450 -172.44369 62.36035 -294.67244 0.01008 0.00000 0.00000 0.00000 + C 0.96711 -0.07575 -0.31837 0.06205 -0.01952 0.01606 -336.98826 -953.52614 492.38467 0.01031 0.00000 0.00000 0.00000 + C 7.42043 1.08778 -0.31116 -0.01965 0.04251 0.00327 -281.30552 248.68956 -487.83859 -0.00576 0.00000 0.00000 0.00000 + C 0.29634 1.14734 -0.25079 0.01276 -0.00616 -0.01216 -648.06165 -457.02433 -956.82881 0.01028 0.00000 0.00000 0.00000 + C 1.80711 0.09435 10.58733 0.04216 0.00631 -0.03327 260.31840 -303.12889 -85.09623 -0.00605 0.00000 0.00000 0.00000 + C 4.66670 0.15437 10.13650 -0.03250 -0.02714 0.01793 -485.61205 450.26024 520.79237 0.00350 0.00000 0.00000 0.00000 + C 2.56087 1.32128 10.41327 -0.03475 0.00862 0.00388 593.98022 -230.92648 88.80656 -0.00826 0.00000 0.00000 0.00000 + C 3.96336 1.38444 10.15830 -0.01066 -0.02118 0.01133 15.71303 -285.11190 -1122.71763 0.00597 0.00000 0.00000 0.00000 + C 6.72925 2.36314 -0.34535 -0.04282 -0.03951 -0.00239 -102.78291 -545.35086 811.25344 -0.01080 0.00000 0.00000 0.00000 + C 1.07179 2.34478 -0.29083 -0.07662 0.02450 0.00971 -353.44481 -338.26369 -9.36166 -0.00393 0.00000 0.00000 0.00000 + C 7.39820 3.56804 -0.26623 0.03374 0.01213 -0.00409 -138.88306 -0.18700 505.77838 0.00955 0.00000 0.00000 0.00000 + C 0.32697 3.61786 -0.22411 -0.01627 -0.03999 -0.01266 -36.46697 -76.67289 1205.65817 -0.01466 0.00000 0.00000 0.00000 + C 1.80048 2.53457 10.48847 0.02708 0.02979 -0.00365 339.00668 395.41229 624.93696 -0.00557 0.00000 0.00000 0.00000 + C 4.67036 2.59482 10.12703 -0.02396 0.01319 0.00961 207.94353 -272.66592 -1487.21770 0.00636 0.00000 0.00000 0.00000 + C 2.54124 3.79059 10.38554 -0.03983 -0.00877 0.02422 718.83442 162.19282 906.52547 0.00720 0.00000 0.00000 0.00000 + C 3.92572 3.82427 10.28231 0.03763 0.00331 -0.02722 -394.86237 122.59112 19.17748 -0.00845 0.00000 0.00000 0.00000 + C 2.44603 -0.14091 -0.34109 -0.01838 0.04154 -0.01720 360.37731 288.93316 648.74835 -0.01574 0.00000 0.00000 0.00000 + C 5.31385 -0.11776 -0.43105 -0.05173 -0.01413 -0.00750 -2.41143 69.88578 -921.36295 -0.00837 0.00000 0.00000 0.00000 + C 3.15827 1.11763 -0.48129 -0.01539 -0.03977 0.01920 -207.64546 108.12128 -26.37692 0.00385 0.00000 0.00000 0.00000 + C 4.56617 1.09568 -0.46808 0.02119 0.01540 -0.00222 -220.77818 861.83140 253.91950 0.00063 0.00000 0.00000 0.00000 + C 6.04400 0.08661 10.25037 0.05983 0.01141 -0.00060 -319.19566 13.24088 206.91822 0.00500 0.00000 0.00000 0.00000 + C 0.40701 0.13360 10.54822 -0.01217 -0.00911 0.01010 765.21091 -388.66607 598.60155 0.00741 0.00000 0.00000 0.00000 + C 6.82263 1.30937 10.30837 -0.04247 0.01379 -0.00544 177.18285 260.71614 -180.22459 -0.01299 0.00000 0.00000 0.00000 + C -0.29771 1.35156 10.51947 -0.01251 0.01245 -0.00636 -362.59140 655.08643 202.28972 0.00473 0.00000 0.00000 0.00000 + C 2.41923 2.30073 -0.38158 0.06387 0.04768 -0.00593 543.66630 -19.97958 -703.03270 0.00998 0.00000 0.00000 0.00000 + C 5.25898 2.35242 -0.45510 0.03208 -0.02530 0.00216 -969.11949 239.54357 -352.44755 -0.00505 0.00000 0.00000 0.00000 + C 3.16929 3.59094 -0.39509 -0.04555 -0.04300 -0.00461 -643.16230 -546.44829 -626.37924 0.00014 0.00000 0.00000 0.00000 + C 4.54732 3.54646 -0.49572 0.04037 0.03991 0.01390 397.28259 874.62565 -102.24496 0.00950 0.00000 0.00000 0.00000 + C 6.06745 2.56233 10.16344 0.04503 -0.01682 0.02113 -63.32833 -145.02211 1079.08332 -0.00140 0.00000 0.00000 0.00000 + C 0.37685 2.61739 10.57555 0.01540 -0.03680 -0.00890 -220.12517 558.33792 -645.64802 0.00113 0.00000 0.00000 0.00000 + C 6.79121 3.76770 10.34865 -0.02760 0.02463 -0.01137 985.96743 -536.17086 8.46248 0.00083 0.00000 0.00000 0.00000 + C -0.33095 3.82935 10.51431 0.00937 -0.00367 -0.00088 593.72501 -272.68361 -171.88666 0.00057 0.00000 0.00000 0.00000 +32 +time= 473.000 (fs) Energy= -186.53957 (Hartree) Temperature= 401.457 (Given Temp.= 675.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69360 -0.12589 -0.35401 0.01916 0.00246 0.00413 -86.99722 76.87330 -272.68578 0.00938 0.00000 0.00000 0.00000 + C 0.96633 -0.08597 -0.31284 0.06280 -0.00690 0.01486 -77.94393 -1022.28280 552.38954 0.00958 0.00000 0.00000 0.00000 + C 7.41684 1.09198 -0.31585 -0.01961 0.03492 0.00425 -358.66902 420.39123 -468.59874 -0.00135 0.00000 0.00000 0.00000 + C 0.29046 1.14257 -0.26075 0.01874 -0.00595 -0.00948 -587.81368 -476.85728 -995.35668 0.00969 0.00000 0.00000 0.00000 + C 1.81141 0.09161 10.58512 0.04154 0.01035 -0.03029 430.45580 -273.54876 -220.85761 -0.00346 0.00000 0.00000 0.00000 + C 4.66056 0.15770 10.14238 -0.02250 -0.03370 0.01565 -613.32453 333.29466 588.13828 0.00544 0.00000 0.00000 0.00000 + C 2.56531 1.31935 10.41431 -0.03897 0.01261 0.00300 444.01316 -192.70548 103.59365 -0.01011 0.00000 0.00000 0.00000 + C 3.96308 1.38075 10.14768 -0.01127 -0.01438 0.01335 -28.29067 -368.73472 -1062.72378 0.00962 0.00000 0.00000 0.00000 + C 6.72647 2.35613 -0.33744 -0.04321 -0.02743 -0.00512 -277.52562 -701.14201 791.58574 -0.01218 0.00000 0.00000 0.00000 + C 1.06515 2.34244 -0.29052 -0.06362 0.02191 0.00873 -664.05988 -233.50600 30.60464 -0.00819 0.00000 0.00000 0.00000 + C 7.39822 3.56854 -0.26141 0.02871 0.00802 -0.00395 1.43474 49.67244 482.81877 0.00671 0.00000 0.00000 0.00000 + C 0.32594 3.61546 -0.21272 -0.01755 -0.04432 -0.01440 -102.90724 -240.10888 1139.03520 -0.00999 0.00000 0.00000 0.00000 + C 1.80495 2.53970 10.49449 0.02518 0.02331 -0.00471 446.21575 513.09453 602.35537 -0.01022 0.00000 0.00000 0.00000 + C 4.67143 2.59267 10.11273 -0.02487 0.01602 0.01355 106.96361 -215.16799 -1429.88634 0.00054 0.00000 0.00000 0.00000 + C 2.54670 3.79183 10.39550 -0.04403 -0.01119 0.02175 546.47954 124.20993 995.07238 0.01218 0.00000 0.00000 0.00000 + C 3.92337 3.82561 10.28138 0.04421 0.00021 -0.02741 -235.46124 134.72695 -92.98578 -0.00827 0.00000 0.00000 0.00000 + C 2.44883 -0.13634 -0.33539 -0.02404 0.03183 -0.01832 280.51484 456.15966 570.17174 -0.01713 0.00000 0.00000 0.00000 + C 5.31170 -0.11765 -0.44046 -0.04828 -0.00702 -0.00429 -214.97315 10.96486 -941.17758 -0.00821 0.00000 0.00000 0.00000 + C 3.15559 1.11707 -0.48076 -0.00973 -0.03798 0.01865 -268.37204 -56.62336 52.79033 0.00648 0.00000 0.00000 0.00000 + C 4.56486 1.10483 -0.46567 0.01811 0.00597 -0.00463 -131.02715 914.73761 241.65350 0.00042 0.00000 0.00000 0.00000 + C 6.04330 0.08721 10.25239 0.05990 0.00894 -0.00103 -69.46002 59.98736 201.90110 -0.00070 0.00000 0.00000 0.00000 + C 0.41407 0.12939 10.55455 -0.01937 0.00040 0.00795 706.00300 -421.43474 632.81689 0.00210 0.00000 0.00000 0.00000 + C 6.82263 1.31252 10.30637 -0.04341 0.00929 -0.00321 0.52435 314.24519 -200.46341 -0.00876 0.00000 0.00000 0.00000 + C -0.30181 1.35855 10.52121 -0.00366 0.00205 -0.00685 -409.64118 698.34793 173.63186 0.00109 0.00000 0.00000 0.00000 + C 2.42723 2.30250 -0.38877 0.04297 0.04562 -0.00347 799.59663 176.22549 -719.01908 0.01031 0.00000 0.00000 0.00000 + C 5.25073 2.35374 -0.45850 0.04024 -0.02091 0.00452 -825.61139 132.66887 -339.38233 -0.00350 0.00000 0.00000 0.00000 + C 3.16106 3.58377 -0.40147 -0.03096 -0.03146 -0.00352 -822.61036 -716.57547 -637.84641 -0.00083 0.00000 0.00000 0.00000 + C 4.55290 3.55674 -0.49616 0.02621 0.03124 0.01223 558.41545 1028.12193 -43.97722 0.00881 0.00000 0.00000 0.00000 + C 6.06867 2.56020 10.17497 0.04367 -0.01396 0.01575 122.49697 -212.42192 1152.86046 0.00213 0.00000 0.00000 0.00000 + C 0.37531 2.62139 10.56880 0.02272 -0.04266 -0.00619 -154.19704 400.36992 -674.53117 0.00435 0.00000 0.00000 0.00000 + C 6.79981 3.76341 10.34826 -0.03567 0.03011 -0.01027 860.69187 -428.48391 -38.41697 -0.00171 0.00000 0.00000 0.00000 + C -0.32470 3.82650 10.51257 0.00658 0.00266 -0.00057 625.07965 -284.49852 -173.51057 0.00580 0.00000 0.00000 0.00000 +32 +time= 474.000 (fs) Energy= -186.54500 (Hartree) Temperature= 429.466 (Given Temp.= 675.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69352 -0.12502 -0.35654 0.01640 0.00130 0.00362 -7.34264 86.26055 -253.18811 0.00781 0.00000 0.00000 0.00000 + C 0.96814 -0.09638 -0.30676 0.06040 0.00527 0.01332 181.21271 -1041.03073 608.25101 0.00828 0.00000 0.00000 0.00000 + C 7.41248 1.09758 -0.32031 -0.01815 0.02496 0.00511 -435.96344 560.10713 -446.78423 0.00354 0.00000 0.00000 0.00000 + C 0.28541 1.13761 -0.27100 0.02355 -0.00577 -0.00649 -505.13941 -496.83126 -1025.04643 0.00856 0.00000 0.00000 0.00000 + C 1.81738 0.08933 10.58168 0.03747 0.01415 -0.02672 597.33512 -228.37344 -343.48931 -0.00094 0.00000 0.00000 0.00000 + C 4.65356 0.15962 10.14885 -0.00997 -0.03879 0.01319 -700.12340 191.45299 646.90433 0.00704 0.00000 0.00000 0.00000 + C 2.56811 1.31796 10.41546 -0.04049 0.01619 0.00170 279.45968 -138.97811 114.89144 -0.01152 0.00000 0.00000 0.00000 + C 3.96234 1.37651 10.13770 -0.01234 -0.00706 0.01537 -74.41191 -424.43512 -997.84584 0.01284 0.00000 0.00000 0.00000 + C 6.72194 2.34805 -0.32981 -0.04147 -0.01317 -0.00762 -452.71356 -807.41934 762.94296 -0.01296 0.00000 0.00000 0.00000 + C 1.05596 2.34103 -0.28986 -0.04722 0.01822 0.00723 -919.58068 -141.16216 66.15779 -0.01203 0.00000 0.00000 0.00000 + C 7.39941 3.56936 -0.25679 0.02166 0.00323 -0.00395 119.55770 82.20034 461.91703 0.00360 0.00000 0.00000 0.00000 + C 0.32420 3.61126 -0.20203 -0.01762 -0.04579 -0.01594 -174.17151 -420.22425 1068.94866 -0.00485 0.00000 0.00000 0.00000 + C 1.81040 2.54574 10.50026 0.02149 0.01593 -0.00552 545.63039 604.18452 577.18316 -0.01403 0.00000 0.00000 0.00000 + C 4.67147 2.59119 10.09912 -0.02292 0.01715 0.01732 3.62310 -147.21741 -1360.71660 -0.00535 0.00000 0.00000 0.00000 + C 2.55030 3.79260 10.40625 -0.04392 -0.01256 0.01839 360.13431 76.97800 1075.08605 0.01647 0.00000 0.00000 0.00000 + C 3.92286 3.82696 10.27933 0.04676 -0.00322 -0.02677 -51.30152 134.29676 -204.99658 -0.00769 0.00000 0.00000 0.00000 + C 2.45062 -0.13052 -0.33049 -0.02860 0.01957 -0.01901 178.95469 582.82832 489.33287 -0.01766 0.00000 0.00000 0.00000 + C 5.30758 -0.11783 -0.44996 -0.04087 0.00092 -0.00086 -411.61167 -18.04340 -950.03495 -0.00747 0.00000 0.00000 0.00000 + C 3.15253 1.11494 -0.47948 -0.00325 -0.03286 0.01770 -305.85676 -212.39754 128.96465 0.00863 0.00000 0.00000 0.00000 + C 4.56431 1.11414 -0.46346 0.01332 -0.00423 -0.00689 -55.28496 930.64580 220.21941 0.00037 0.00000 0.00000 0.00000 + C 6.04508 0.08817 10.25435 0.05548 0.00658 -0.00176 177.68379 96.18619 195.68805 -0.00618 0.00000 0.00000 0.00000 + C 0.42026 0.12523 10.56115 -0.02445 0.00890 0.00563 619.61778 -415.80016 659.49021 -0.00314 0.00000 0.00000 0.00000 + C 6.82085 1.31601 10.30425 -0.04124 0.00473 -0.00054 -178.11653 349.50218 -211.84835 -0.00411 0.00000 0.00000 0.00000 + C -0.30602 1.36555 10.52264 0.00416 -0.00807 -0.00734 -420.84727 700.18015 143.69996 -0.00230 0.00000 0.00000 0.00000 + C 2.43691 2.30612 -0.39604 0.01916 0.04018 -0.00073 968.88642 362.27265 -726.60404 0.01007 0.00000 0.00000 0.00000 + C 5.24420 2.35420 -0.46168 0.04638 -0.01449 0.00676 -652.23091 45.34821 -317.66331 -0.00191 0.00000 0.00000 0.00000 + C 3.15164 3.57538 -0.40793 -0.01421 -0.01684 -0.00238 -942.22647 -839.27933 -646.40726 -0.00165 0.00000 0.00000 0.00000 + C 4.55951 3.56821 -0.49609 0.01048 0.01941 0.01036 660.99285 1146.95574 6.66687 0.00767 0.00000 0.00000 0.00000 + C 6.07169 2.55752 10.18704 0.03818 -0.00975 0.00993 301.04415 -267.84876 1206.69819 0.00503 0.00000 0.00000 0.00000 + C 0.37472 2.62360 10.56186 0.02897 -0.04631 -0.00349 -59.25944 221.04149 -693.73009 0.00718 0.00000 0.00000 0.00000 + C 6.80687 3.76040 10.34746 -0.04043 0.03402 -0.00879 705.78121 -300.53771 -80.39092 -0.00378 0.00000 0.00000 0.00000 + C -0.31823 3.82379 10.51083 0.00328 0.00817 -0.00032 646.26815 -270.86231 -174.29665 0.01051 0.00000 0.00000 0.00000 +32 +time= 475.000 (fs) Energy= -186.54927 (Hartree) Temperature= 456.282 (Given Temp.= 674.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69413 -0.12411 -0.35890 0.01238 0.00032 0.00298 60.27252 91.02296 -236.54219 0.00546 0.00000 0.00000 0.00000 + C 0.97243 -0.10650 -0.30017 0.05478 0.01584 0.01155 428.76493 -1011.92675 658.76922 0.00647 0.00000 0.00000 0.00000 + C 7.40740 1.10417 -0.32454 -0.01508 0.01320 0.00577 -507.64549 658.98264 -422.63277 0.00858 0.00000 0.00000 0.00000 + C 0.28136 1.13244 -0.28144 0.02684 -0.00540 -0.00326 -404.53580 -517.09008 -1044.59022 0.00683 0.00000 0.00000 0.00000 + C 1.82486 0.08765 10.57717 0.03011 0.01756 -0.02253 747.47063 -168.44906 -451.19111 0.00134 0.00000 0.00000 0.00000 + C 4.64620 0.15992 10.15582 0.00384 -0.04179 0.01044 -736.22416 30.30212 696.59058 0.00831 0.00000 0.00000 0.00000 + C 2.56921 1.31725 10.41667 -0.03926 0.01918 -0.00006 110.67604 -71.28062 121.03298 -0.01238 0.00000 0.00000 0.00000 + C 3.96109 1.37200 10.12842 -0.01357 0.00013 0.01739 -124.74011 -450.51175 -927.52246 0.01534 0.00000 0.00000 0.00000 + C 6.71574 2.33949 -0.32255 -0.03801 0.00221 -0.00981 -620.36410 -855.93711 726.06772 -0.01296 0.00000 0.00000 0.00000 + C 1.04488 2.34038 -0.28890 -0.02957 0.01354 0.00538 -1107.59951 -65.09952 95.42352 -0.01498 0.00000 0.00000 0.00000 + C 7.40149 3.57031 -0.25236 0.01316 -0.00152 -0.00403 207.96056 94.93269 442.30785 0.00042 0.00000 0.00000 0.00000 + C 0.32174 3.60520 -0.19207 -0.01629 -0.04388 -0.01731 -245.53623 -605.89212 995.62879 0.00033 0.00000 0.00000 0.00000 + C 1.81671 2.55240 10.50577 0.01620 0.00782 -0.00607 630.29507 665.51583 550.29639 -0.01671 0.00000 0.00000 0.00000 + C 4.67056 2.59044 10.08632 -0.01863 0.01667 0.02099 -90.83825 -75.51820 -1279.76019 -0.01095 0.00000 0.00000 0.00000 + C 2.55207 3.79285 10.41768 -0.03932 -0.01272 0.01420 176.65824 24.70143 1143.14191 0.01981 0.00000 0.00000 0.00000 + C 3.92427 3.82816 10.27619 0.04502 -0.00696 -0.02518 141.69587 120.06770 -313.91744 -0.00676 0.00000 0.00000 0.00000 + C 2.45122 -0.12392 -0.32642 -0.03186 0.00574 -0.01929 59.87807 659.31978 407.47243 -0.01736 0.00000 0.00000 0.00000 + C 5.30181 -0.11797 -0.45943 -0.03020 0.00941 0.00263 -577.08070 -14.13193 -946.89464 -0.00622 0.00000 0.00000 0.00000 + C 3.14936 1.11148 -0.47747 0.00335 -0.02465 0.01638 -317.08725 -346.28322 200.90615 0.01000 0.00000 0.00000 0.00000 + C 4.56431 1.12320 -0.46156 0.00738 -0.01451 -0.00893 -0.01769 906.62173 190.21437 0.00046 0.00000 0.00000 0.00000 + C 6.04913 0.08940 10.25622 0.04744 0.00431 -0.00270 404.98491 122.60981 186.97621 -0.01108 0.00000 0.00000 0.00000 + C 0.42541 0.12147 10.56793 -0.02718 0.01605 0.00315 514.49065 -376.17403 677.94933 -0.00802 0.00000 0.00000 0.00000 + C 6.81738 1.31968 10.30212 -0.03592 0.00016 0.00246 -346.75367 366.50380 -212.63504 0.00070 0.00000 0.00000 0.00000 + C -0.31003 1.37217 10.52377 0.01059 -0.01748 -0.00782 -400.70154 661.98208 112.37621 -0.00537 0.00000 0.00000 0.00000 + C 2.44732 2.31137 -0.40329 -0.00503 0.03103 0.00216 1040.97285 525.25924 -724.53799 0.00943 0.00000 0.00000 0.00000 + C 5.23964 2.35405 -0.46455 0.05024 -0.00659 0.00881 -456.53929 -14.65243 -287.63674 -0.00059 0.00000 0.00000 0.00000 + C 3.14170 3.56635 -0.41445 0.00335 0.00030 -0.00110 -994.08511 -902.70360 -651.69929 -0.00216 0.00000 0.00000 0.00000 + C 4.56651 3.58040 -0.49560 -0.00546 0.00489 0.00834 699.46796 1218.78065 49.23885 0.00629 0.00000 0.00000 0.00000 + C 6.07625 2.55446 10.19943 0.02911 -0.00432 0.00374 456.22073 -306.12887 1238.97959 0.00719 0.00000 0.00000 0.00000 + C 0.37532 2.62389 10.55483 0.03367 -0.04729 -0.00088 60.53363 28.70232 -703.25931 0.00950 0.00000 0.00000 0.00000 + C 6.81221 3.75882 10.34630 -0.04176 0.03642 -0.00690 534.22266 -158.23035 -116.10334 -0.00537 0.00000 0.00000 0.00000 + C -0.31168 3.82144 10.50908 -0.00034 0.01235 -0.00011 655.18358 -235.29512 -174.44936 0.01445 0.00000 0.00000 0.00000 +32 +time= 476.000 (fs) Energy= -186.55112 (Hartree) Temperature= 472.590 (Given Temp.= 674.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69524 -0.12320 -0.36114 0.00762 -0.00052 0.00229 111.03158 91.86976 -223.10638 0.00252 0.00000 0.00000 0.00000 + C 0.97895 -0.11592 -0.29314 0.04594 0.02396 0.00960 652.54818 -941.58813 703.07952 0.00426 0.00000 0.00000 0.00000 + C 7.40173 1.11127 -0.32851 -0.01040 0.00032 0.00628 -567.32037 710.15418 -396.78178 0.01334 0.00000 0.00000 0.00000 + C 0.27844 1.12707 -0.29197 0.02835 -0.00471 0.00016 -291.82941 -536.80545 -1052.88777 0.00449 0.00000 0.00000 0.00000 + C 1.83354 0.08669 10.57175 0.02001 0.02037 -0.01791 867.95158 -95.18977 -541.91557 0.00324 0.00000 0.00000 0.00000 + C 4.63903 0.15850 10.16318 0.01767 -0.04214 0.00747 -716.70646 -142.19407 736.11950 0.00922 0.00000 0.00000 0.00000 + C 2.56869 1.31733 10.41787 -0.03543 0.02144 -0.00221 -51.79547 8.18807 120.12511 -0.01260 0.00000 0.00000 0.00000 + C 3.95929 1.36753 10.11991 -0.01460 0.00654 0.01945 -180.06811 -447.72503 -851.23872 0.01686 0.00000 0.00000 0.00000 + C 6.70800 2.33107 -0.31573 -0.03310 0.01749 -0.01175 -774.04767 -842.57771 681.94814 -0.01211 0.00000 0.00000 0.00000 + C 1.03264 2.34029 -0.28773 -0.01228 0.00796 0.00330 -1224.03267 -8.95630 117.08253 -0.01674 0.00000 0.00000 0.00000 + C 7.40410 3.57119 -0.24813 0.00386 -0.00568 -0.00422 261.21192 88.20295 423.42817 -0.00261 0.00000 0.00000 0.00000 + C 0.31863 3.59736 -0.18288 -0.01367 -0.03839 -0.01847 -311.51115 -783.87368 919.24070 0.00512 0.00000 0.00000 0.00000 + C 1.82365 2.55934 10.51099 0.00952 -0.00074 -0.00640 693.97088 694.45170 522.48474 -0.01810 0.00000 0.00000 0.00000 + C 4.66889 2.59038 10.07445 -0.01262 0.01470 0.02457 -167.23438 -6.39526 -1186.88543 -0.01592 0.00000 0.00000 0.00000 + C 2.55221 3.79257 10.42964 -0.03072 -0.01154 0.00926 13.61443 -27.88360 1195.96364 0.02199 0.00000 0.00000 0.00000 + C 3.92754 3.82907 10.27203 0.03933 -0.01092 -0.02267 326.67708 90.75282 -416.24196 -0.00545 0.00000 0.00000 0.00000 + C 2.45050 -0.11713 -0.32316 -0.03346 -0.00855 -0.01924 -71.82946 679.72995 325.84284 -0.01620 0.00000 0.00000 0.00000 + C 5.29482 -0.11772 -0.46875 -0.01738 0.01797 0.00609 -698.75732 24.76028 -931.37820 -0.00454 0.00000 0.00000 0.00000 + C 3.14634 1.10702 -0.47479 0.00941 -0.01389 0.01475 -301.68585 -446.22698 267.42480 0.01042 0.00000 0.00000 0.00000 + C 4.56461 1.13162 -0.46004 0.00095 -0.02414 -0.01071 30.41881 842.27596 152.39746 0.00061 0.00000 0.00000 0.00000 + C 6.05511 0.09080 10.25797 0.03675 0.00207 -0.00371 598.62349 139.77524 174.86114 -0.01507 0.00000 0.00000 0.00000 + C 0.42940 0.11839 10.57480 -0.02763 0.02163 0.00055 399.83205 -308.12958 687.51548 -0.01225 0.00000 0.00000 0.00000 + C 6.81245 1.32333 10.30011 -0.02772 -0.00425 0.00562 -493.18167 365.31824 -201.46774 0.00543 0.00000 0.00000 0.00000 + C -0.31358 1.37803 10.52456 0.01541 -0.02581 -0.00832 -355.01542 586.59043 79.51490 -0.00806 0.00000 0.00000 0.00000 + C 2.45747 2.31788 -0.41041 -0.02756 0.01833 0.00499 1015.05792 650.63679 -712.09578 0.00857 0.00000 0.00000 0.00000 + C 5.23717 2.35363 -0.46705 0.05150 0.00201 0.01061 -247.07122 -41.74925 -249.92398 0.00030 0.00000 0.00000 0.00000 + C 3.13195 3.55738 -0.42098 0.02050 0.01904 0.00033 -975.33969 -896.96168 -653.05848 -0.00220 0.00000 0.00000 0.00000 + C 4.57324 3.59273 -0.49476 -0.02042 -0.01131 0.00622 673.49167 1232.88719 83.32121 0.00477 0.00000 0.00000 0.00000 + C 6.08199 2.55124 10.21191 0.01743 0.00218 -0.00265 574.01022 -322.43663 1248.18179 0.00861 0.00000 0.00000 0.00000 + C 0.37731 2.62222 10.54780 0.03640 -0.04531 0.00163 199.08712 -166.46124 -703.45058 0.01120 0.00000 0.00000 0.00000 + C 6.81581 3.75875 10.34486 -0.03989 0.03716 -0.00472 359.35964 -7.23340 -144.02131 -0.00653 0.00000 0.00000 0.00000 + C -0.30518 3.81961 10.50734 -0.00393 0.01471 0.00007 650.53972 -183.20579 -174.07801 0.01745 0.00000 0.00000 0.00000 +32 +time= 477.000 (fs) Energy= -186.54992 (Hartree) Temperature= 472.095 (Given Temp.= 674.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69666 -0.12230 -0.36327 0.00262 -0.00116 0.00159 142.19045 89.44445 -213.01013 -0.00071 0.00000 0.00000 0.00000 + C 0.98736 -0.12432 -0.28574 0.03415 0.02928 0.00751 840.26457 -839.84673 740.55966 0.00179 0.00000 0.00000 0.00000 + C 7.39565 1.11837 -0.33221 -0.00441 -0.01268 0.00659 -608.52525 709.35057 -369.69295 0.01738 0.00000 0.00000 0.00000 + C 0.27670 1.12152 -0.30246 0.02806 -0.00359 0.00375 -173.88012 -554.63726 -1049.09613 0.00167 0.00000 0.00000 0.00000 + C 1.84302 0.08659 10.56561 0.00792 0.02235 -0.01291 947.97401 -10.80238 -614.26616 0.00465 0.00000 0.00000 0.00000 + C 4.63262 0.15534 10.17083 0.03036 -0.03938 0.00422 -641.58618 -315.71441 764.70065 0.00971 0.00000 0.00000 0.00000 + C 2.56672 1.31830 10.41898 -0.02933 0.02286 -0.00461 -197.86938 96.66909 110.61259 -0.01210 0.00000 0.00000 0.00000 + C 3.95689 1.36333 10.11223 -0.01495 0.01154 0.02155 -239.77977 -419.40143 -768.42403 0.01718 0.00000 0.00000 0.00000 + C 6.69892 2.32339 -0.30942 -0.02670 0.03151 -0.01336 -908.36199 -767.86083 631.35787 -0.01041 0.00000 0.00000 0.00000 + C 1.01993 2.34053 -0.28643 0.00373 0.00169 0.00108 -1271.04302 23.94389 130.32521 -0.01716 0.00000 0.00000 0.00000 + C 7.40687 3.57184 -0.24408 -0.00564 -0.00889 -0.00446 276.37897 64.50926 404.71129 -0.00539 0.00000 0.00000 0.00000 + C 0.31496 3.58796 -0.17448 -0.00990 -0.02960 -0.01940 -366.99638 -940.00241 840.19289 0.00925 0.00000 0.00000 0.00000 + C 1.83096 2.56623 10.51594 0.00190 -0.00945 -0.00658 731.22041 689.30426 494.46003 -0.01814 0.00000 0.00000 0.00000 + C 4.66670 2.59092 10.06363 -0.00566 0.01138 0.02793 -218.81909 54.30943 -1081.94090 -0.02003 0.00000 0.00000 0.00000 + C 2.55108 3.79182 10.44194 -0.01910 -0.00896 0.00373 -113.20876 -75.42930 1230.57425 0.02293 0.00000 0.00000 0.00000 + C 3.93242 3.82952 10.26694 0.03047 -0.01496 -0.01932 488.07497 45.41281 -508.63022 -0.00374 0.00000 0.00000 0.00000 + C 2.44840 -0.11070 -0.32071 -0.03296 -0.02206 -0.01889 -209.74267 642.40634 245.39133 -0.01418 0.00000 0.00000 0.00000 + C 5.28714 -0.11673 -0.47778 -0.00368 0.02584 0.00934 -768.37885 98.89289 -903.48343 -0.00255 0.00000 0.00000 0.00000 + C 3.14372 1.10199 -0.47152 0.01435 -0.00150 0.01286 -261.93157 -502.23071 327.48926 0.00983 0.00000 0.00000 0.00000 + C 4.56495 1.13903 -0.45896 -0.00518 -0.03226 -0.01218 34.28172 740.09150 107.70920 0.00073 0.00000 0.00000 0.00000 + C 6.06260 0.09227 10.25956 0.02442 -0.00006 -0.00468 748.54469 147.89907 158.98236 -0.01789 0.00000 0.00000 0.00000 + C 0.43225 0.11621 10.58168 -0.02611 0.02552 -0.00216 284.58376 -217.90504 687.68425 -0.01564 0.00000 0.00000 0.00000 + C 6.80639 1.32680 10.29833 -0.01719 -0.00838 0.00880 -606.12660 346.69608 -177.67327 0.00983 0.00000 0.00000 0.00000 + C -0.31648 1.38282 10.52501 0.01861 -0.03284 -0.00879 -290.33270 478.27318 44.89134 -0.01034 0.00000 0.00000 0.00000 + C 2.46646 2.32512 -0.41730 -0.04701 0.00306 0.00771 898.27618 724.36407 -689.40573 0.00756 0.00000 0.00000 0.00000 + C 5.23683 2.35330 -0.46910 0.04981 0.01027 0.01212 -33.69208 -33.30772 -205.38743 0.00075 0.00000 0.00000 0.00000 + C 3.12307 3.54922 -0.42748 0.03604 0.03776 0.00188 -887.75395 -815.68629 -649.77280 -0.00177 0.00000 0.00000 0.00000 + C 4.57911 3.60455 -0.49368 -0.03336 -0.02776 0.00412 587.17330 1182.47926 108.72861 0.00321 0.00000 0.00000 0.00000 + C 6.08843 2.54811 10.22424 0.00424 0.00951 -0.00900 644.28553 -312.46916 1233.45189 0.00930 0.00000 0.00000 0.00000 + C 0.38080 2.61869 10.54085 0.03688 -0.04046 0.00396 348.76725 -353.03227 -694.64618 0.01220 0.00000 0.00000 0.00000 + C 6.81774 3.76021 10.34323 -0.03522 0.03625 -0.00234 193.61809 146.21283 -163.11495 -0.00729 0.00000 0.00000 0.00000 + C -0.29885 3.81839 10.50561 -0.00723 0.01508 0.00020 632.39447 -121.93301 -173.27839 0.01935 0.00000 0.00000 0.00000 +32 +time= 478.000 (fs) Energy= -186.54585 (Hartree) Temperature= 453.335 (Given Temp.= 673.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69819 -0.12146 -0.36533 -0.00222 -0.00154 0.00090 152.86193 84.55553 -206.27244 -0.00381 0.00000 0.00000 0.00000 + C 0.99716 -0.13150 -0.27803 0.01977 0.03172 0.00533 980.54471 -717.99448 770.82540 -0.00077 0.00000 0.00000 0.00000 + C 7.38938 1.12493 -0.33563 0.00234 -0.02474 0.00674 -626.10393 656.24371 -342.13440 0.02029 0.00000 0.00000 0.00000 + C 0.27613 1.11583 -0.31279 0.02606 -0.00216 0.00739 -57.72936 -568.90529 -1032.58597 -0.00148 0.00000 0.00000 0.00000 + C 1.85282 0.08740 10.55894 -0.00514 0.02328 -0.00773 979.76663 81.56747 -667.02302 0.00551 0.00000 0.00000 0.00000 + C 4.62746 0.15056 10.17864 0.04102 -0.03352 0.00080 -515.46974 -478.12289 781.33168 0.00967 0.00000 0.00000 0.00000 + C 2.56353 1.32021 10.41989 -0.02150 0.02333 -0.00716 -318.87965 191.05283 91.42327 -0.01083 0.00000 0.00000 0.00000 + C 3.95388 1.35962 10.10544 -0.01424 0.01478 0.02366 -301.29875 -371.28417 -678.61793 0.01617 0.00000 0.00000 0.00000 + C 6.68874 2.31702 -0.30366 -0.01868 0.04325 -0.01457 -1017.78584 -636.87286 575.49369 -0.00798 0.00000 0.00000 0.00000 + C 1.00739 2.34084 -0.28508 0.01797 -0.00512 -0.00122 -1254.34304 30.92996 134.63596 -0.01618 0.00000 0.00000 0.00000 + C 7.40940 3.57212 -0.24022 -0.01476 -0.01100 -0.00479 252.82021 27.73693 385.82144 -0.00789 0.00000 0.00000 0.00000 + C 0.31088 3.57734 -0.16689 -0.00548 -0.01811 -0.02003 -407.53404 -1061.35312 759.12351 0.01250 0.00000 0.00000 0.00000 + C 1.83834 2.57273 10.52060 -0.00622 -0.01785 -0.00667 738.34676 649.56308 466.73722 -0.01685 0.00000 0.00000 0.00000 + C 4.66428 2.59193 10.05398 0.00151 0.00692 0.03102 -241.96074 101.27809 -965.44262 -0.02309 0.00000 0.00000 0.00000 + C 2.54916 3.79069 10.45439 -0.00582 -0.00499 -0.00211 -192.01251 -112.38167 1244.69768 0.02261 0.00000 0.00000 0.00000 + C 3.93856 3.82936 10.26106 0.01949 -0.01880 -0.01527 613.49561 -16.42494 -588.00532 -0.00156 0.00000 0.00000 0.00000 + C 2.44495 -0.10520 -0.31904 -0.02983 -0.03356 -0.01837 -345.71103 550.60843 167.03680 -0.01133 0.00000 0.00000 0.00000 + C 5.27931 -0.11468 -0.48642 0.00952 0.03192 0.01234 -782.81244 205.60148 -863.99579 -0.00042 0.00000 0.00000 0.00000 + C 3.14170 1.09692 -0.46771 0.01769 0.01118 0.01075 -202.33702 -507.91281 380.28735 0.00842 0.00000 0.00000 0.00000 + C 4.56508 1.14509 -0.45839 -0.01029 -0.03795 -0.01334 12.84676 606.04681 57.21949 0.00079 0.00000 0.00000 0.00000 + C 6.07109 0.09375 10.26095 0.01130 -0.00195 -0.00552 848.71852 147.52081 139.46075 -0.01936 0.00000 0.00000 0.00000 + C 0.43401 0.11509 10.58846 -0.02313 0.02770 -0.00493 176.39341 -112.21089 678.04556 -0.01804 0.00000 0.00000 0.00000 + C 6.79962 1.32991 10.29692 -0.00515 -0.01192 0.01178 -676.53992 311.73132 -141.14071 0.01367 0.00000 0.00000 0.00000 + C -0.31861 1.38624 10.52509 0.02034 -0.03825 -0.00920 -213.14379 342.09453 8.47365 -0.01213 0.00000 0.00000 0.00000 + C 2.47349 2.33248 -0.42387 -0.06239 -0.01310 0.01024 703.10796 736.28074 -656.88570 0.00632 0.00000 0.00000 0.00000 + C 5.23855 2.35339 -0.47066 0.04481 0.01722 0.01325 172.19544 9.19336 -155.14542 0.00090 0.00000 0.00000 0.00000 + C 3.11569 3.54264 -0.43389 0.04883 0.05466 0.00345 -737.90969 -658.80775 -641.36513 -0.00099 0.00000 0.00000 0.00000 + C 4.58360 3.61522 -0.49242 -0.04343 -0.04272 0.00210 448.73184 1066.56344 125.62569 0.00165 0.00000 0.00000 0.00000 + C 6.09504 2.54539 10.23619 -0.00927 0.01716 -0.01508 661.14531 -272.85503 1194.95969 0.00933 0.00000 0.00000 0.00000 + C 0.38581 2.61349 10.53407 0.03509 -0.03303 0.00615 500.80863 -519.85040 -677.61295 0.01248 0.00000 0.00000 0.00000 + C 6.81822 3.76317 10.34150 -0.02834 0.03356 0.00012 47.90037 295.87307 -172.66030 -0.00767 0.00000 0.00000 0.00000 + C -0.29283 3.81779 10.50389 -0.01000 0.01358 0.00032 601.88740 -59.46530 -172.31117 0.02008 0.00000 0.00000 0.00000 +32 +time= 479.000 (fs) Energy= -186.53984 (Hartree) Temperature= 420.150 (Given Temp.= 673.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69962 -0.12067 -0.36736 -0.00661 -0.00169 0.00033 143.84894 78.27451 -202.81812 -0.00636 0.00000 0.00000 0.00000 + C 1.00780 -0.13737 -0.27009 0.00343 0.03166 0.00312 1063.46800 -587.58978 793.72219 -0.00318 0.00000 0.00000 0.00000 + C 7.38321 1.13048 -0.33877 0.00920 -0.03481 0.00677 -617.10798 554.64459 -314.67230 0.02176 0.00000 0.00000 0.00000 + C 0.27663 1.11005 -0.32282 0.02264 -0.00046 0.01106 50.02136 -578.46924 -1003.22688 -0.00480 0.00000 0.00000 0.00000 + C 1.86241 0.08918 10.55194 -0.01811 0.02298 -0.00257 959.62252 177.96707 -699.80059 0.00579 0.00000 0.00000 0.00000 + C 4.62400 0.14438 10.18649 0.04904 -0.02485 -0.00275 -346.33170 -617.33865 785.48634 0.00901 0.00000 0.00000 0.00000 + C 2.55945 1.32309 10.42051 -0.01249 0.02277 -0.00969 -408.15503 287.78674 61.87410 -0.00877 0.00000 0.00000 0.00000 + C 3.95027 1.35651 10.09963 -0.01218 0.01611 0.02568 -360.52174 -310.56102 -581.57729 0.01384 0.00000 0.00000 0.00000 + C 6.67778 2.31244 -0.29850 -0.00876 0.05180 -0.01544 -1096.22439 -458.66306 515.82439 -0.00499 0.00000 0.00000 0.00000 + C 0.99557 2.34094 -0.28379 0.03032 -0.01215 -0.00358 -1181.41401 9.80166 129.70222 -0.01385 0.00000 0.00000 0.00000 + C 7.41132 3.57194 -0.23656 -0.02290 -0.01202 -0.00512 192.08129 -17.71015 366.41496 -0.01008 0.00000 0.00000 0.00000 + C 0.30658 3.56597 -0.16011 -0.00096 -0.00498 -0.02032 -430.64693 -1137.48508 677.07494 0.01474 0.00000 0.00000 0.00000 + C 1.84548 2.57849 10.52500 -0.01428 -0.02544 -0.00674 713.47185 576.45505 439.63222 -0.01433 0.00000 0.00000 0.00000 + C 4.66192 2.59323 10.04560 0.00824 0.00157 0.03364 -235.97639 130.02893 -838.25922 -0.02500 0.00000 0.00000 0.00000 + C 2.54699 3.78936 10.46676 0.00758 0.00009 -0.00798 -216.27650 -133.14472 1237.33052 0.02105 0.00000 0.00000 0.00000 + C 3.94550 3.82841 10.25454 0.00761 -0.02204 -0.01074 694.83406 -94.19037 -651.89221 0.00111 0.00000 0.00000 0.00000 + C 2.44025 -0.10107 -0.31812 -0.02369 -0.04211 -0.01780 -469.51112 412.39175 91.18682 -0.00770 0.00000 0.00000 0.00000 + C 5.27187 -0.11130 -0.49456 0.02096 0.03509 0.01497 -744.31408 337.88257 -813.99604 0.00162 0.00000 0.00000 0.00000 + C 3.14041 1.09229 -0.46346 0.01893 0.02295 0.00856 -129.37084 -462.23104 425.15014 0.00643 0.00000 0.00000 0.00000 + C 4.56479 1.14958 -0.45837 -0.01375 -0.04071 -0.01413 -29.67141 449.73423 2.04318 0.00077 0.00000 0.00000 0.00000 + C 6.08005 0.09515 10.26212 -0.00185 -0.00343 -0.00615 896.45952 139.63533 116.73878 -0.01940 0.00000 0.00000 0.00000 + C 0.43482 0.11511 10.59504 -0.01920 0.02809 -0.00777 80.91265 2.24521 658.35740 -0.01938 0.00000 0.00000 0.00000 + C 6.79264 1.33254 10.29599 0.00751 -0.01455 0.01444 -698.60011 262.79349 -92.61999 0.01675 0.00000 0.00000 0.00000 + C -0.31990 1.38808 10.52480 0.02092 -0.04184 -0.00949 -129.22821 184.24516 -29.61031 -0.01340 0.00000 0.00000 0.00000 + C 2.47795 2.33931 -0.43002 -0.07295 -0.02781 0.01254 445.84234 682.93288 -615.32600 0.00467 0.00000 0.00000 0.00000 + C 5.24213 2.35420 -0.47166 0.03636 0.02205 0.01391 357.79985 80.44491 -100.57159 0.00097 0.00000 0.00000 0.00000 + C 3.11032 3.53830 -0.44017 0.05781 0.06754 0.00501 -536.71273 -433.42151 -627.86809 -0.00014 0.00000 0.00000 0.00000 + C 4.58630 3.62413 -0.49108 -0.04999 -0.05441 0.00025 269.57838 891.07841 134.42557 0.00013 0.00000 0.00000 0.00000 + C 6.10128 2.54336 10.24753 -0.02186 0.02452 -0.02069 623.57989 -202.18691 1133.86960 0.00873 0.00000 0.00000 0.00000 + C 0.39227 2.60692 10.52754 0.03103 -0.02369 0.00812 646.57163 -657.09238 -652.99109 0.01204 0.00000 0.00000 0.00000 + C 6.81753 3.76752 10.33978 -0.01988 0.02916 0.00253 -69.25499 435.07281 -172.39327 -0.00767 0.00000 0.00000 0.00000 + C -0.28722 3.81776 10.50217 -0.01210 0.01051 0.00047 561.22587 -3.33141 -171.21040 0.01963 0.00000 0.00000 0.00000 +32 +time= 480.000 (fs) Energy= -186.53327 (Hartree) Temperature= 380.442 (Given Temp.= 673.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.70079 -0.11996 -0.36938 -0.01039 -0.00157 -0.00013 116.99714 71.58301 -202.23979 -0.00801 0.00000 0.00000 0.00000 + C 1.01861 -0.14196 -0.26200 -0.01413 0.02949 0.00085 1081.50556 -458.54577 809.45772 -0.00524 0.00000 0.00000 0.00000 + C 7.37740 1.13460 -0.34165 0.01543 -0.04194 0.00674 -581.22039 412.49062 -287.81125 0.02164 0.00000 0.00000 0.00000 + C 0.27807 1.10422 -0.33243 0.01810 0.00135 0.01470 143.96429 -582.44357 -961.08510 -0.00807 0.00000 0.00000 0.00000 + C 1.87129 0.09192 10.54481 -0.02993 0.02138 0.00242 888.08007 273.78366 -713.01087 0.00549 0.00000 0.00000 0.00000 + C 4.62255 0.13716 10.19426 0.05394 -0.01421 -0.00629 -144.47701 -722.47450 776.86309 0.00765 0.00000 0.00000 0.00000 + C 2.55483 1.32692 10.42073 -0.00297 0.02102 -0.01204 -461.37844 383.16464 21.89978 -0.00594 0.00000 0.00000 0.00000 + C 3.94615 1.35406 10.09485 -0.00869 0.01566 0.02759 -412.28424 -244.94053 -477.35531 0.01034 0.00000 0.00000 0.00000 + C 6.66641 2.30998 -0.29397 0.00318 0.05652 -0.01592 -1136.47016 -245.74603 453.66691 -0.00166 0.00000 0.00000 0.00000 + C 0.98497 2.34053 -0.28263 0.04073 -0.01892 -0.00589 -1060.09948 -40.46501 115.29505 -0.01028 0.00000 0.00000 0.00000 + C 7.41230 3.57126 -0.23309 -0.02952 -0.01205 -0.00550 97.90943 -67.56238 346.46473 -0.01191 0.00000 0.00000 0.00000 + C 0.30221 3.55435 -0.15416 0.00306 0.00873 -0.02033 -436.17199 -1162.19668 595.27077 0.01587 0.00000 0.00000 0.00000 + C 1.85204 2.58323 10.52913 -0.02160 -0.03147 -0.00682 656.89286 473.18537 413.23297 -0.01077 0.00000 0.00000 0.00000 + C 4.65990 2.59460 10.03858 0.01411 -0.00440 0.03575 -202.68241 137.00089 -701.97694 -0.02570 0.00000 0.00000 0.00000 + C 2.54514 3.78803 10.47885 0.01973 0.00595 -0.01372 -185.66549 -133.21954 1208.65383 0.01837 0.00000 0.00000 0.00000 + C 3.95279 3.82656 10.24755 -0.00410 -0.02424 -0.00598 728.87027 -185.81311 -698.77969 0.00422 0.00000 0.00000 0.00000 + C 2.43456 -0.09868 -0.31795 -0.01441 -0.04692 -0.01724 -569.32332 239.48916 17.74712 -0.00341 0.00000 0.00000 0.00000 + C 5.26527 -0.10646 -0.50211 0.02963 0.03435 0.01726 -660.16908 484.44586 -754.95719 0.00331 0.00000 0.00000 0.00000 + C 3.13989 1.08861 -0.45884 0.01781 0.03250 0.00640 -51.42214 -368.83631 462.07451 0.00419 0.00000 0.00000 0.00000 + C 4.56392 1.15241 -0.45893 -0.01519 -0.04017 -0.01460 -86.72002 282.72760 -56.55004 0.00075 0.00000 0.00000 0.00000 + C 6.08897 0.09641 10.26304 -0.01437 -0.00434 -0.00654 892.01602 125.94557 91.62925 -0.01803 0.00000 0.00000 0.00000 + C 0.43484 0.11630 10.60133 -0.01474 0.02673 -0.01060 1.66943 118.59484 628.48458 -0.01964 0.00000 0.00000 0.00000 + C 6.78594 1.33458 10.29566 0.01967 -0.01585 0.01661 -669.99751 203.48103 -33.20843 0.01887 0.00000 0.00000 0.00000 + C -0.32033 1.38820 10.52411 0.02058 -0.04335 -0.00963 -43.02408 11.62867 -69.07328 -0.01407 0.00000 0.00000 0.00000 + C 2.47940 2.34502 -0.43568 -0.07818 -0.03881 0.01460 145.28668 570.21119 -565.65975 0.00241 0.00000 0.00000 0.00000 + C 5.24723 2.35592 -0.47210 0.02445 0.02438 0.01408 509.69516 172.08317 -43.37260 0.00122 0.00000 0.00000 0.00000 + C 3.10733 3.53675 -0.44627 0.06204 0.07436 0.00658 -299.21769 -155.23865 -609.41562 0.00052 0.00000 0.00000 0.00000 + C 4.58693 3.63082 -0.48972 -0.05257 -0.06144 -0.00145 63.49619 668.93377 135.90705 -0.00133 0.00000 0.00000 0.00000 + C 6.10663 2.54235 10.25805 -0.03252 0.03077 -0.02566 535.27353 -101.33286 1052.17496 0.00754 0.00000 0.00000 0.00000 + C 0.40005 2.59935 10.52133 0.02491 -0.01324 0.00987 777.40407 -757.55852 -621.78349 0.01094 0.00000 0.00000 0.00000 + C 6.81601 3.77310 10.33815 -0.01062 0.02314 0.00477 -151.86204 557.41673 -162.60663 -0.00730 0.00000 0.00000 0.00000 + C -0.28209 3.81816 10.50048 -0.01348 0.00643 0.00062 513.12478 40.20770 -169.93638 0.01804 0.00000 0.00000 0.00000 +32 +time= 481.000 (fs) Energy= -186.52749 (Hartree) Temperature= 343.474 (Given Temp.= 672.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.70154 -0.11930 -0.37142 -0.01352 -0.00122 -0.00041 74.67184 65.55792 -204.13465 -0.00856 0.00000 0.00000 0.00000 + C 1.02891 -0.14535 -0.25382 -0.03194 0.02576 -0.00143 1029.85400 -339.16747 818.09951 -0.00676 0.00000 0.00000 0.00000 + C 7.37219 1.13701 -0.34427 0.02050 -0.04559 0.00667 -520.93892 241.21612 -261.75467 0.01998 0.00000 0.00000 0.00000 + C 0.28027 1.09842 -0.34150 0.01282 0.00311 0.01821 219.96233 -580.58145 -906.35489 -0.01105 0.00000 0.00000 0.00000 + C 1.87899 0.09556 10.53774 -0.03976 0.01854 0.00711 769.65050 364.26028 -707.62211 0.00467 0.00000 0.00000 0.00000 + C 4.62334 0.12930 10.20182 0.05565 -0.00272 -0.00975 78.33172 -786.04393 755.70015 0.00557 0.00000 0.00000 0.00000 + C 2.55006 1.33165 10.42045 0.00638 0.01802 -0.01401 -476.64097 472.83968 -27.94506 -0.00240 0.00000 0.00000 0.00000 + C 3.94164 1.35225 10.09119 -0.00377 0.01370 0.02931 -450.98333 -181.55232 -366.06312 0.00592 0.00000 0.00000 0.00000 + C 6.65511 2.30985 -0.29006 0.01702 0.05716 -0.01606 -1130.56469 -12.85154 390.47635 0.00182 0.00000 0.00000 0.00000 + C 0.97599 2.33934 -0.28172 0.04903 -0.02477 -0.00807 -897.98311 -119.16857 91.54205 -0.00576 0.00000 0.00000 0.00000 + C 7.41206 3.57008 -0.22984 -0.03411 -0.01122 -0.00589 -23.89744 -117.94067 325.80919 -0.01335 0.00000 0.00000 0.00000 + C 0.29795 3.54301 -0.14902 0.00618 0.02181 -0.02007 -426.27423 -1133.44691 514.70707 0.01583 0.00000 0.00000 0.00000 + C 1.85776 2.58668 10.53301 -0.02750 -0.03523 -0.00696 571.51874 345.71829 387.54382 -0.00641 0.00000 0.00000 0.00000 + C 4.65844 2.59580 10.03300 0.01878 -0.01061 0.03726 -145.47221 119.65730 -558.27810 -0.02520 0.00000 0.00000 0.00000 + C 2.54409 3.78694 10.49044 0.02948 0.01186 -0.01908 -105.00531 -109.38536 1159.42605 0.01466 0.00000 0.00000 0.00000 + C 3.95996 3.82368 10.24027 -0.01467 -0.02485 -0.00119 716.56275 -287.53161 -728.13220 0.00768 0.00000 0.00000 0.00000 + C 2.42823 -0.09821 -0.31848 -0.00229 -0.04770 -0.01681 -632.75306 46.42571 -53.72124 0.00132 0.00000 0.00000 0.00000 + C 5.25985 -0.10015 -0.50899 0.03498 0.02916 0.01917 -541.52449 630.05093 -688.29332 0.00443 0.00000 0.00000 0.00000 + C 3.14011 1.08624 -0.45393 0.01416 0.03906 0.00428 22.11910 -236.37041 491.53444 0.00196 0.00000 0.00000 0.00000 + C 4.56242 1.15359 -0.46011 -0.01453 -0.03632 -0.01471 -150.27336 117.96837 -117.52901 0.00085 0.00000 0.00000 0.00000 + C 6.09735 0.09749 10.26369 -0.02568 -0.00437 -0.00667 838.14843 108.78915 65.02665 -0.01532 0.00000 0.00000 0.00000 + C 0.43425 0.11860 10.60721 -0.01018 0.02356 -0.01336 -59.46362 230.23012 588.50063 -0.01886 0.00000 0.00000 0.00000 + C 6.78001 1.33597 10.29602 0.03037 -0.01541 0.01822 -592.71435 139.05279 35.41225 0.01987 0.00000 0.00000 0.00000 + C -0.31991 1.38651 10.52301 0.01956 -0.04263 -0.00961 42.07955 -168.09381 -109.52810 -0.01410 0.00000 0.00000 0.00000 + C 2.47762 2.34914 -0.44077 -0.07780 -0.04443 0.01641 -178.06980 412.91571 -508.79129 -0.00059 0.00000 0.00000 0.00000 + C 5.25337 2.35866 -0.47195 0.00957 0.02411 0.01370 614.38782 274.33171 14.66915 0.00178 0.00000 0.00000 0.00000 + C 3.10689 3.53827 -0.45213 0.06099 0.07391 0.00805 -43.79655 152.21239 -586.09561 0.00083 0.00000 0.00000 0.00000 + C 4.58539 3.63500 -0.48841 -0.05100 -0.06297 -0.00299 -154.14360 418.38974 130.69524 -0.00273 0.00000 0.00000 0.00000 + C 6.11067 2.54261 10.26758 -0.04041 0.03511 -0.02979 403.84344 25.68493 952.45708 0.00579 0.00000 0.00000 0.00000 + C 0.40890 2.59118 10.51548 0.01703 -0.00261 0.01144 885.71125 -817.31909 -584.91719 0.00928 0.00000 0.00000 0.00000 + C 6.81404 3.77967 10.33671 -0.00118 0.01566 0.00676 -196.86383 656.98651 -143.92337 -0.00658 0.00000 0.00000 0.00000 + C -0.27748 3.81883 10.49879 -0.01413 0.00193 0.00083 460.52142 67.16548 -168.51570 0.01544 0.00000 0.00000 0.00000 +32 +time= 482.000 (fs) Energy= -186.52339 (Hartree) Temperature= 316.799 (Given Temp.= 672.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.70173 -0.11869 -0.37350 -0.01597 -0.00069 -0.00049 19.22446 61.14398 -207.85198 -0.00798 0.00000 0.00000 0.00000 + C 1.03798 -0.14770 -0.24562 -0.04884 0.02086 -0.00370 907.05484 -235.38333 819.93382 -0.00768 0.00000 0.00000 0.00000 + C 7.36778 1.13755 -0.34664 0.02416 -0.04556 0.00666 -440.77392 54.16119 -236.61182 0.01695 0.00000 0.00000 0.00000 + C 0.28302 1.09269 -0.34989 0.00711 0.00460 0.02160 275.32614 -573.22316 -839.46576 -0.01351 0.00000 0.00000 0.00000 + C 1.88511 0.10001 10.53089 -0.04702 0.01467 0.01134 611.87100 444.79817 -684.94479 0.00338 0.00000 0.00000 0.00000 + C 4.62644 0.12125 10.20904 0.05406 0.00847 -0.01303 310.27822 -804.84963 722.36082 0.00282 0.00000 0.00000 0.00000 + C 2.54552 1.33717 10.41958 0.01492 0.01367 -0.01550 -454.71260 552.27173 -86.46701 0.00171 0.00000 0.00000 0.00000 + C 3.93693 1.35099 10.08871 0.00236 0.01071 0.03067 -470.99548 -126.34181 -247.88875 0.00095 0.00000 0.00000 0.00000 + C 6.64440 2.31209 -0.28679 0.03205 0.05376 -0.01588 -1070.70291 224.51097 327.42693 0.00519 0.00000 0.00000 0.00000 + C 0.96896 2.33711 -0.28113 0.05500 -0.02892 -0.01004 -702.92419 -223.21129 58.80386 -0.00062 0.00000 0.00000 0.00000 + C 7.41040 3.56843 -0.22679 -0.03631 -0.00965 -0.00624 -165.82922 -165.66833 304.41468 -0.01432 0.00000 0.00000 0.00000 + C 0.29390 3.53248 -0.14465 0.00820 0.03325 -0.01963 -404.68006 -1053.70204 436.19233 0.01459 0.00000 0.00000 0.00000 + C 1.86239 2.58871 10.53663 -0.03140 -0.03606 -0.00718 462.75750 202.72005 362.26030 -0.00150 0.00000 0.00000 0.00000 + C 4.65775 2.59657 10.02891 0.02206 -0.01669 0.03819 -68.86560 76.74226 -408.92904 -0.02352 0.00000 0.00000 0.00000 + C 2.54425 3.78633 10.50136 0.03601 0.01714 -0.02398 16.43439 -61.14180 1091.21775 0.01005 0.00000 0.00000 0.00000 + C 3.96658 3.81975 10.23287 -0.02341 -0.02348 0.00345 662.48820 -393.48276 -740.13261 0.01131 0.00000 0.00000 0.00000 + C 2.42175 -0.09973 -0.31972 0.01174 -0.04446 -0.01644 -648.33781 -151.25440 -124.15650 0.00618 0.00000 0.00000 0.00000 + C 5.25584 -0.09258 -0.51515 0.03697 0.01983 0.02075 -401.39642 757.27460 -615.34209 0.00489 0.00000 0.00000 0.00000 + C 3.14092 1.08548 -0.44879 0.00813 0.04221 0.00229 81.14138 -76.34637 513.95902 -0.00003 0.00000 0.00000 0.00000 + C 4.56030 1.15327 -0.46191 -0.01189 -0.02961 -0.01442 -212.06461 -31.75793 -179.83714 0.00114 0.00000 0.00000 0.00000 + C 6.10475 0.09841 10.26407 -0.03516 -0.00342 -0.00655 739.48318 91.70620 37.86786 -0.01145 0.00000 0.00000 0.00000 + C 0.43322 0.12190 10.61260 -0.00572 0.01866 -0.01600 -102.32908 330.32698 538.55280 -0.01712 0.00000 0.00000 0.00000 + C 6.77529 1.33673 10.29713 0.03879 -0.01306 0.01920 -472.23695 76.39058 111.38361 0.01965 0.00000 0.00000 0.00000 + C -0.31868 1.38305 10.52151 0.01802 -0.03952 -0.00944 123.72132 -346.77356 -150.58921 -0.01343 0.00000 0.00000 0.00000 + C 2.47259 2.35147 -0.44522 -0.07201 -0.04420 0.01790 -502.99095 232.33784 -445.58591 -0.00429 0.00000 0.00000 0.00000 + C 5.25997 2.36243 -0.47123 -0.00742 0.02147 0.01278 660.03042 377.12953 71.64568 0.00271 0.00000 0.00000 0.00000 + C 3.10899 3.54288 -0.45771 0.05455 0.06598 0.00944 209.13534 460.76372 -558.32934 0.00077 0.00000 0.00000 0.00000 + C 4.58172 3.63661 -0.48722 -0.04540 -0.05899 -0.00440 -367.47973 160.80936 119.43665 -0.00400 0.00000 0.00000 0.00000 + C 6.11307 2.54433 10.27595 -0.04495 0.03691 -0.03308 239.83366 171.83241 837.77359 0.00355 0.00000 0.00000 0.00000 + C 0.41855 2.58282 10.51005 0.00770 0.00745 0.01279 964.93817 -835.99500 -543.05884 0.00717 0.00000 0.00000 0.00000 + C 6.81200 3.78695 10.33554 0.00782 0.00711 0.00844 -203.64665 728.37798 -117.29986 -0.00555 0.00000 0.00000 0.00000 + C -0.27342 3.81959 10.49712 -0.01414 -0.00250 0.00115 406.24793 75.83388 -166.73907 0.01199 0.00000 0.00000 0.00000 +32 +time= 483.000 (fs) Energy= -186.52120 (Hartree) Temperature= 304.166 (Given Temp.= 672.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.70126 -0.11810 -0.37563 -0.01777 -0.00010 -0.00040 -46.99326 59.09471 -212.70087 -0.00640 0.00000 0.00000 0.00000 + C 1.04514 -0.14922 -0.23747 -0.06338 0.01523 -0.00596 715.63135 -151.63015 815.13491 -0.00807 0.00000 0.00000 0.00000 + C 7.36432 1.13621 -0.34876 0.02635 -0.04211 0.00665 -345.98729 -134.71870 -212.08175 0.01288 0.00000 0.00000 0.00000 + C 0.28610 1.08707 -0.35750 0.00129 0.00572 0.02472 308.51197 -561.55145 -760.57443 -0.01520 0.00000 0.00000 0.00000 + C 1.88935 0.10513 10.52442 -0.05132 0.01006 0.01502 424.14965 511.66365 -646.73974 0.00171 0.00000 0.00000 0.00000 + C 4.63183 0.11345 10.21582 0.04923 0.01817 -0.01602 539.28404 -780.07322 677.46250 -0.00041 0.00000 0.00000 0.00000 + C 2.54153 1.34333 10.41806 0.02218 0.00802 -0.01650 -398.53157 616.37398 -152.20045 0.00619 0.00000 0.00000 0.00000 + C 3.93226 1.35015 10.08748 0.00944 0.00708 0.03165 -467.31132 -83.39572 -123.56589 -0.00420 0.00000 0.00000 0.00000 + C 6.63489 2.31661 -0.28413 0.04705 0.04681 -0.01551 -951.26135 451.17960 265.53180 0.00822 0.00000 0.00000 0.00000 + C 0.96413 2.33365 -0.28095 0.05828 -0.03070 -0.01159 -483.20447 -346.47945 17.71717 0.00471 0.00000 0.00000 0.00000 + C 7.40721 3.56635 -0.22397 -0.03582 -0.00743 -0.00657 -319.08163 -207.97784 282.32614 -0.01472 0.00000 0.00000 0.00000 + C 0.29015 3.52319 -0.14105 0.00912 0.04213 -0.01916 -375.82489 -929.05496 360.10798 0.01217 0.00000 0.00000 0.00000 + C 1.86577 2.58926 10.54000 -0.03288 -0.03360 -0.00747 338.09831 55.31275 336.99181 0.00362 0.00000 0.00000 0.00000 + C 4.65797 2.59665 10.02635 0.02377 -0.02216 0.03854 22.03613 8.28956 -255.43181 -0.02072 0.00000 0.00000 0.00000 + C 2.54592 3.78642 10.51141 0.03891 0.02114 -0.02831 166.50888 9.41157 1005.55361 0.00471 0.00000 0.00000 0.00000 + C 3.97232 3.81478 10.22552 -0.02974 -0.01986 0.00786 573.68286 -496.29815 -735.50510 0.01483 0.00000 0.00000 0.00000 + C 2.41567 -0.10311 -0.32167 0.02611 -0.03762 -0.01602 -607.90967 -338.23985 -194.27743 0.01080 0.00000 0.00000 0.00000 + C 5.25331 -0.08409 -0.52052 0.03589 0.00723 0.02200 -252.77598 849.65684 -537.07625 0.00466 0.00000 0.00000 0.00000 + C 3.14208 1.08646 -0.44349 0.00023 0.04202 0.00033 116.01344 98.33571 530.10454 -0.00164 0.00000 0.00000 0.00000 + C 4.55765 1.15172 -0.46433 -0.00774 -0.02066 -0.01381 -264.31335 -155.38144 -242.28853 0.00165 0.00000 0.00000 0.00000 + C 6.11077 0.09920 10.26418 -0.04227 -0.00149 -0.00609 602.80475 78.65484 11.02231 -0.00663 0.00000 0.00000 0.00000 + C 0.43195 0.12602 10.61739 -0.00149 0.01206 -0.01846 -127.47568 412.28414 478.90961 -0.01449 0.00000 0.00000 0.00000 + C 6.77212 1.33696 10.29906 0.04436 -0.00894 0.01956 -316.98244 23.02638 192.66600 0.01818 0.00000 0.00000 0.00000 + C -0.31667 1.37789 10.51959 0.01606 -0.03406 -0.00912 200.33029 -515.75255 -191.93414 -0.01204 0.00000 0.00000 0.00000 + C 2.46450 2.35198 -0.44899 -0.06144 -0.03892 0.01902 -809.19601 51.43724 -377.00444 -0.00845 0.00000 0.00000 0.00000 + C 5.26635 2.36715 -0.46998 -0.02499 0.01692 0.01142 637.74066 471.39199 125.66555 0.00388 0.00000 0.00000 0.00000 + C 3.11337 3.55029 -0.46297 0.04319 0.05173 0.01071 438.86322 741.36185 -526.38532 0.00050 0.00000 0.00000 0.00000 + C 4.57610 3.63578 -0.48619 -0.03626 -0.05028 -0.00566 -561.19801 -82.57300 102.60790 -0.00501 0.00000 0.00000 0.00000 + C 6.11363 2.54760 10.28306 -0.04579 0.03573 -0.03541 55.91655 327.66077 710.95353 0.00095 0.00000 0.00000 0.00000 + C 0.42865 2.57466 10.50508 -0.00264 0.01627 0.01390 1009.53152 -815.88805 -496.99909 0.00475 0.00000 0.00000 0.00000 + C 6.81027 3.79462 10.33470 0.01575 -0.00204 0.00973 -173.73820 767.46467 -83.77510 -0.00430 0.00000 0.00000 0.00000 + C -0.26990 3.82026 10.49548 -0.01357 -0.00642 0.00155 352.68150 66.41430 -164.21504 0.00785 0.00000 0.00000 0.00000 +32 +time= 484.000 (fs) Energy= -186.52060 (Hartree) Temperature= 305.409 (Given Temp.= 671.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.70005 -0.11750 -0.37781 -0.01890 0.00041 -0.00013 -121.85497 59.66323 -217.98252 -0.00406 0.00000 0.00000 0.00000 + C 1.04977 -0.15013 -0.22943 -0.07402 0.00911 -0.00829 463.25819 -90.62913 803.70420 -0.00812 0.00000 0.00000 0.00000 + C 7.36191 1.13308 -0.35064 0.02727 -0.03574 0.00669 -241.89432 -312.48618 -187.94153 0.00817 0.00000 0.00000 0.00000 + C 0.28929 1.08160 -0.36420 -0.00441 0.00642 0.02754 319.00768 -547.00570 -670.20657 -0.01595 0.00000 0.00000 0.00000 + C 1.89152 0.11075 10.51847 -0.05245 0.00514 0.01809 217.22626 562.09526 -594.91722 -0.00026 0.00000 0.00000 0.00000 + C 4.63937 0.10628 10.22204 0.04126 0.02559 -0.01868 753.43111 -717.24682 621.83187 -0.00388 0.00000 0.00000 0.00000 + C 2.53841 1.34993 10.41583 0.02769 0.00119 -0.01684 -312.70407 660.03447 -223.58077 0.01078 0.00000 0.00000 0.00000 + C 3.92790 1.34960 10.08754 0.01715 0.00319 0.03212 -435.70543 -55.23041 6.26773 -0.00913 0.00000 0.00000 0.00000 + C 6.62718 2.32314 -0.28208 0.06016 0.03687 -0.01514 -770.89586 653.79977 205.18451 0.01067 0.00000 0.00000 0.00000 + C 0.96165 2.32884 -0.28126 0.05837 -0.02957 -0.01261 -248.29032 -480.18621 -30.38746 0.00980 0.00000 0.00000 0.00000 + C 7.40247 3.56392 -0.22137 -0.03257 -0.00449 -0.00685 -473.71715 -242.37370 259.55308 -0.01442 0.00000 0.00000 0.00000 + C 0.28671 3.51550 -0.13819 0.00917 0.04785 -0.01875 -344.04891 -768.80247 286.13980 0.00866 0.00000 0.00000 0.00000 + C 1.86783 2.58842 10.54311 -0.03170 -0.02780 -0.00782 206.63623 -83.83115 311.35803 0.00867 0.00000 0.00000 0.00000 + C 4.65919 2.59581 10.02536 0.02374 -0.02654 0.03838 121.48472 -83.95426 -99.07635 -0.01692 0.00000 0.00000 0.00000 + C 2.54923 3.78740 10.52045 0.03804 0.02338 -0.03204 331.46781 97.70254 904.12362 -0.00111 0.00000 0.00000 0.00000 + C 3.97691 3.80891 10.21837 -0.03334 -0.01405 0.01187 459.20759 -587.30789 -715.02772 0.01793 0.00000 0.00000 0.00000 + C 2.41058 -0.10811 -0.32431 0.03875 -0.02785 -0.01537 -509.16239 -500.67590 -264.36265 0.01476 0.00000 0.00000 0.00000 + C 5.25224 -0.07515 -0.52506 0.03235 -0.00713 0.02291 -107.37705 893.88881 -454.34368 0.00383 0.00000 0.00000 0.00000 + C 3.14327 1.08921 -0.43808 -0.00876 0.03878 -0.00160 118.87859 275.14089 540.17533 -0.00283 0.00000 0.00000 0.00000 + C 4.55464 1.14928 -0.46737 -0.00271 -0.01037 -0.01282 -300.96345 -244.09023 -303.96715 0.00237 0.00000 0.00000 0.00000 + C 6.11514 0.09993 10.26403 -0.04647 0.00132 -0.00535 436.55815 73.76893 -14.25235 -0.00115 0.00000 0.00000 0.00000 + C 0.43059 0.13072 10.62148 0.00245 0.00400 -0.02067 -135.80925 469.39964 409.81462 -0.01111 0.00000 0.00000 0.00000 + C 6.77075 1.33682 10.30183 0.04683 -0.00342 0.01927 -137.30694 -13.84815 277.33018 0.01550 0.00000 0.00000 0.00000 + C -0.31397 1.37123 10.51726 0.01367 -0.02632 -0.00866 270.56665 -666.26670 -233.21150 -0.00998 0.00000 0.00000 0.00000 + C 2.45371 2.35088 -0.45203 -0.04713 -0.03023 0.01976 -1078.77596 -109.96570 -304.02496 -0.01267 0.00000 0.00000 0.00000 + C 5.27179 2.37264 -0.46822 -0.04130 0.01088 0.00972 544.11809 549.75247 175.27831 0.00505 0.00000 0.00000 0.00000 + C 3.11964 3.55998 -0.46788 0.02793 0.03308 0.01179 626.18459 969.30087 -490.55801 0.00033 0.00000 0.00000 0.00000 + C 4.56889 3.63285 -0.48538 -0.02419 -0.03814 -0.00676 -721.68664 -293.54307 80.61846 -0.00558 0.00000 0.00000 0.00000 + C 6.11229 2.55242 10.28881 -0.04287 0.03163 -0.03678 -134.05354 482.05736 575.03557 -0.00184 0.00000 0.00000 0.00000 + C 0.43880 2.56704 10.50060 -0.01357 0.02346 0.01479 1015.23982 -761.58846 -447.36454 0.00218 0.00000 0.00000 0.00000 + C 6.80916 3.80234 10.33425 0.02207 -0.01117 0.01059 -110.97540 771.68202 -44.67148 -0.00292 0.00000 0.00000 0.00000 + C -0.26688 3.82066 10.49388 -0.01259 -0.00959 0.00209 301.95617 40.74585 -160.53884 0.00323 0.00000 0.00000 0.00000 +32 +time= 485.000 (fs) Energy= -186.52096 (Hartree) Temperature= 317.582 (Given Temp.= 671.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69801 -0.11688 -0.38004 -0.01924 0.00071 0.00039 -203.23045 62.59055 -222.96183 -0.00128 0.00000 0.00000 0.00000 + C 1.05140 -0.15067 -0.22158 -0.07931 0.00282 -0.01071 163.48773 -54.39546 785.19655 -0.00809 0.00000 0.00000 0.00000 + C 7.36058 1.12840 -0.35227 0.02718 -0.02714 0.00671 -132.87288 -468.02115 -163.84537 0.00323 0.00000 0.00000 0.00000 + C 0.29236 1.07629 -0.36989 -0.00981 0.00665 0.03000 307.02407 -531.18400 -568.74610 -0.01565 0.00000 0.00000 0.00000 + C 1.89155 0.11670 10.51316 -0.05043 0.00021 0.02048 2.56544 594.90227 -531.42292 -0.00241 0.00000 0.00000 0.00000 + C 4.64878 0.10003 10.22760 0.03047 0.03030 -0.02101 940.93136 -624.82301 556.29201 -0.00724 0.00000 0.00000 0.00000 + C 2.53637 1.35672 10.41284 0.03116 -0.00645 -0.01657 -203.36856 678.31147 -298.47641 0.01518 0.00000 0.00000 0.00000 + C 3.92417 1.34917 10.08894 0.02516 -0.00067 0.03205 -372.86119 -42.99955 140.48896 -0.01353 0.00000 0.00000 0.00000 + C 6.62183 2.33135 -0.28062 0.06935 0.02477 -0.01487 -535.17114 820.98094 146.01109 0.01232 0.00000 0.00000 0.00000 + C 0.96155 2.32271 -0.28209 0.05487 -0.02530 -0.01293 -9.51125 -613.33132 -83.70814 0.01427 0.00000 0.00000 0.00000 + C 7.39628 3.56126 -0.21901 -0.02666 -0.00078 -0.00708 -619.27026 -265.98822 236.09552 -0.01329 0.00000 0.00000 0.00000 + C 0.28358 3.50965 -0.13606 0.00864 0.05011 -0.01844 -312.65957 -584.43086 213.53907 0.00426 0.00000 0.00000 0.00000 + C 1.86862 2.58641 10.54596 -0.02792 -0.01917 -0.00824 78.40590 -201.61866 284.90283 0.01335 0.00000 0.00000 0.00000 + C 4.66142 2.59384 10.02595 0.02189 -0.02938 0.03774 223.10338 -196.47415 59.15001 -0.01230 0.00000 0.00000 0.00000 + C 2.55420 3.78937 10.52834 0.03365 0.02365 -0.03508 497.03829 197.31352 788.45606 -0.00712 0.00000 0.00000 0.00000 + C 3.98020 3.80233 10.21157 -0.03409 -0.00648 0.01552 329.22523 -657.81255 -679.89743 0.02028 0.00000 0.00000 0.00000 + C 2.40700 -0.11438 -0.32765 0.04758 -0.01588 -0.01427 -357.59122 -627.03197 -333.91856 0.01765 0.00000 0.00000 0.00000 + C 5.25249 -0.06633 -0.52874 0.02695 -0.02166 0.02341 25.55741 882.11654 -367.89367 0.00251 0.00000 0.00000 0.00000 + C 3.14412 1.09364 -0.43264 -0.01782 0.03305 -0.00360 84.71017 442.66117 544.30534 -0.00368 0.00000 0.00000 0.00000 + C 4.55146 1.14635 -0.47101 0.00255 0.00043 -0.01149 -318.32827 -292.29705 -363.67212 0.00321 0.00000 0.00000 0.00000 + C 6.11765 0.10074 10.26366 -0.04716 0.00471 -0.00427 251.30552 80.76584 -36.94413 0.00466 0.00000 0.00000 0.00000 + C 0.42931 0.13567 10.62480 0.00614 -0.00528 -0.02253 -128.30623 495.56188 331.70750 -0.00715 0.00000 0.00000 0.00000 + C 6.77130 1.33654 10.30546 0.04612 0.00286 0.01838 55.49533 -28.38941 363.33470 0.01175 0.00000 0.00000 0.00000 + C -0.31064 1.36333 10.51451 0.01079 -0.01655 -0.00813 333.10383 -789.59668 -274.14315 -0.00734 0.00000 0.00000 0.00000 + C 2.44074 2.34850 -0.45431 -0.03018 -0.02000 0.02012 -1297.30588 -238.41206 -227.66602 -0.01645 0.00000 0.00000 0.00000 + C 5.27562 2.37871 -0.46603 -0.05421 0.00386 0.00795 382.60412 606.26731 219.35780 0.00589 0.00000 0.00000 0.00000 + C 3.12719 3.57125 -0.47239 0.01006 0.01241 0.01264 755.44690 1126.97430 -451.24468 0.00061 0.00000 0.00000 0.00000 + C 4.56051 3.62826 -0.48484 -0.01004 -0.02408 -0.00766 -837.23263 -458.71021 53.94851 -0.00552 0.00000 0.00000 0.00000 + C 6.10913 2.55866 10.29314 -0.03632 0.02495 -0.03714 -315.77534 623.86341 432.94461 -0.00458 0.00000 0.00000 0.00000 + C 0.44859 2.56025 10.49666 -0.02456 0.02880 0.01543 979.04052 -678.91994 -394.67349 -0.00036 0.00000 0.00000 0.00000 + C 6.80895 3.80975 10.33424 0.02636 -0.01961 0.01098 -21.03248 740.58399 -1.39413 -0.00157 0.00000 0.00000 0.00000 + C -0.26432 3.82068 10.49232 -0.01133 -0.01188 0.00273 255.47216 1.54308 -155.12243 -0.00163 0.00000 0.00000 0.00000 +32 +time= 486.000 (fs) Energy= -186.52150 (Hartree) Temperature= 336.413 (Given Temp.= 671.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69513 -0.11621 -0.38230 -0.01873 0.00068 0.00106 -288.48464 67.05696 -226.65756 0.00165 0.00000 0.00000 0.00000 + C 1.04976 -0.15111 -0.21399 -0.07830 -0.00341 -0.01336 -164.42027 -43.89696 758.85285 -0.00810 0.00000 0.00000 0.00000 + C 7.36035 1.12248 -0.35367 0.02631 -0.01704 0.00672 -22.27645 -592.59776 -139.69534 -0.00160 0.00000 0.00000 0.00000 + C 0.29510 1.07113 -0.37445 -0.01467 0.00653 0.03198 273.26638 -515.92128 -456.74114 -0.01426 0.00000 0.00000 0.00000 + C 1.88946 0.12279 10.50857 -0.04538 -0.00440 0.02213 -208.30864 609.81481 -458.36837 -0.00463 0.00000 0.00000 0.00000 + C 4.65968 0.09490 10.23241 0.01717 0.03231 -0.02298 1090.61534 -512.80107 481.47484 -0.01011 0.00000 0.00000 0.00000 + C 2.53559 1.36339 10.40909 0.03246 -0.01447 -0.01560 -77.77560 667.32481 -374.89160 0.01910 0.00000 0.00000 0.00000 + C 3.92141 1.34870 10.09172 0.03295 -0.00437 0.03142 -276.40523 -46.82176 277.81203 -0.01720 0.00000 0.00000 0.00000 + C 6.61925 2.34079 -0.27975 0.07278 0.01098 -0.01497 -257.65370 943.99480 87.17257 0.01304 0.00000 0.00000 0.00000 + C 0.96375 2.31537 -0.28349 0.04756 -0.01813 -0.01251 219.82154 -733.63240 -139.84921 0.01785 0.00000 0.00000 0.00000 + C 7.38882 3.55851 -0.21689 -0.01831 0.00390 -0.00730 -745.40269 -275.52733 211.96805 -0.01120 0.00000 0.00000 0.00000 + C 0.28074 3.50577 -0.13464 0.00779 0.04902 -0.01833 -283.88026 -388.59521 141.35537 -0.00079 0.00000 0.00000 0.00000 + C 1.86825 2.58354 10.54853 -0.02184 -0.00854 -0.00873 -36.53994 -286.55530 257.07720 0.01739 0.00000 0.00000 0.00000 + C 4.66462 2.59060 10.02814 0.01814 -0.03028 0.03662 319.97405 -324.00467 218.34583 -0.00709 0.00000 0.00000 0.00000 + C 2.56070 3.79238 10.53494 0.02617 0.02208 -0.03742 649.55870 300.90598 660.25178 -0.01295 0.00000 0.00000 0.00000 + C 3.98215 3.79533 10.20526 -0.03201 0.00216 0.01865 194.41507 -700.43537 -631.10107 0.02162 0.00000 0.00000 0.00000 + C 2.40533 -0.12147 -0.33167 0.05097 -0.00246 -0.01248 -166.95312 -708.25570 -401.54877 0.01918 0.00000 0.00000 0.00000 + C 5.25388 -0.05820 -0.53153 0.02021 -0.03480 0.02347 138.94009 812.32889 -278.69755 0.00082 0.00000 0.00000 0.00000 + C 3.14424 1.09955 -0.42722 -0.02581 0.02531 -0.00566 12.17507 591.35467 542.03527 -0.00428 0.00000 0.00000 0.00000 + C 4.54831 1.14338 -0.47521 0.00731 0.01080 -0.00982 -315.16513 -297.41419 -420.37971 0.00404 0.00000 0.00000 0.00000 + C 6.11825 0.10177 10.26311 -0.04395 0.00825 -0.00290 59.97132 102.37196 -55.75594 0.01046 0.00000 0.00000 0.00000 + C 0.42825 0.14053 10.62725 0.00947 -0.01537 -0.02398 -105.64801 485.18845 245.21588 -0.00286 0.00000 0.00000 0.00000 + C 6.77380 1.33637 10.30995 0.04246 0.00907 0.01684 249.75748 -17.10051 448.75346 0.00715 0.00000 0.00000 0.00000 + C -0.30677 1.35456 10.51137 0.00745 -0.00515 -0.00749 386.11335 -877.46602 -314.68905 -0.00429 0.00000 0.00000 0.00000 + C 2.42620 2.34522 -0.45580 -0.01160 -0.00980 0.02002 -1454.14302 -327.71879 -148.93344 -0.01933 0.00000 0.00000 0.00000 + C 5.27727 2.38507 -0.46345 -0.06183 -0.00380 0.00630 164.86586 636.71066 257.74326 0.00611 0.00000 0.00000 0.00000 + C 3.13534 3.58331 -0.47648 -0.00891 -0.00825 0.01319 815.40444 1205.48234 -409.08244 0.00157 0.00000 0.00000 0.00000 + C 4.55152 3.62256 -0.48461 0.00529 -0.00956 -0.00830 -898.98066 -570.26005 23.09273 -0.00470 0.00000 0.00000 0.00000 + C 6.10438 2.56609 10.29602 -0.02649 0.01636 -0.03642 -475.13254 742.97763 287.74355 -0.00701 0.00000 0.00000 0.00000 + C 0.45759 2.55451 10.49326 -0.03502 0.03230 0.01587 899.43075 -574.44874 -339.49961 -0.00269 0.00000 0.00000 0.00000 + C 6.80983 3.81651 10.33468 0.02821 -0.02663 0.01085 88.74853 676.04699 44.42917 -0.00045 0.00000 0.00000 0.00000 + C -0.26218 3.82020 10.49085 -0.00987 -0.01330 0.00344 214.11193 -48.10585 -147.43305 -0.00644 0.00000 0.00000 0.00000 +32 +time= 487.000 (fs) Energy= -186.52146 (Hartree) Temperature= 357.073 (Given Temp.= 670.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.69138 -0.11549 -0.38459 -0.01725 0.00028 0.00196 -374.73114 71.71315 -228.35000 0.00448 0.00000 0.00000 0.00000 + C 1.04479 -0.15170 -0.20676 -0.07096 -0.00936 -0.01623 -496.92296 -59.36049 723.23250 -0.00820 0.00000 0.00000 0.00000 + C 7.36123 1.11568 -0.35482 0.02477 -0.00616 0.00669 87.38588 -679.92843 -115.33583 -0.00609 0.00000 0.00000 0.00000 + C 0.29729 1.06610 -0.37780 -0.01893 0.00631 0.03347 219.13672 -502.44755 -335.05860 -0.01189 0.00000 0.00000 0.00000 + C 1.88542 0.12887 10.50479 -0.03760 -0.00844 0.02298 -404.03472 607.79149 -378.02002 -0.00678 0.00000 0.00000 0.00000 + C 4.67160 0.09099 10.23639 0.00194 0.03194 -0.02455 1191.91683 -391.19896 398.10744 -0.01216 0.00000 0.00000 0.00000 + C 2.53616 1.36964 10.40459 0.03147 -0.02219 -0.01403 56.14245 624.63635 -450.39236 0.02226 0.00000 0.00000 0.00000 + C 3.91995 1.34804 10.09589 0.04013 -0.00780 0.03030 -145.75367 -66.39330 416.89564 -0.01999 0.00000 0.00000 0.00000 + C 6.61965 2.35095 -0.27948 0.06936 -0.00394 -0.01548 40.36031 1015.37766 26.76480 0.01277 0.00000 0.00000 0.00000 + C 0.96800 2.30708 -0.28545 0.03638 -0.00873 -0.01132 425.01979 -829.33139 -196.05394 0.02040 0.00000 0.00000 0.00000 + C 7.38040 3.55584 -0.21502 -0.00797 0.00955 -0.00745 -842.18339 -266.60690 187.05186 -0.00810 0.00000 0.00000 0.00000 + C 0.27815 3.50383 -0.13396 0.00680 0.04497 -0.01830 -258.86817 -193.62918 68.30499 -0.00616 0.00000 0.00000 0.00000 + C 1.86696 2.58024 10.55081 -0.01399 0.00287 -0.00929 -129.03857 -330.06787 227.37600 0.02054 0.00000 0.00000 0.00000 + C 4.66866 2.58601 10.03191 0.01250 -0.02897 0.03507 404.58988 -459.60483 377.62633 -0.00162 0.00000 0.00000 0.00000 + C 2.56846 3.79639 10.54015 0.01624 0.01896 -0.03897 776.70775 401.50068 521.18959 -0.01823 0.00000 0.00000 0.00000 + C 3.98280 3.78822 10.19956 -0.02733 0.01096 0.02121 65.50513 -710.22210 -569.96982 0.02173 0.00000 0.00000 0.00000 + C 2.40575 -0.12884 -0.33631 0.04817 0.01166 -0.00995 42.11675 -737.60804 -464.70561 0.01922 0.00000 0.00000 0.00000 + C 5.25615 -0.05132 -0.53341 0.01248 -0.04536 0.02310 227.37233 688.37800 -187.88771 -0.00109 0.00000 0.00000 0.00000 + C 3.14329 1.10669 -0.42189 -0.03165 0.01613 -0.00785 -95.64395 713.32618 532.85516 -0.00474 0.00000 0.00000 0.00000 + C 4.54538 1.14078 -0.47994 0.01093 0.01996 -0.00782 -293.02101 -260.14892 -472.86812 0.00466 0.00000 0.00000 0.00000 + C 6.11703 0.10316 10.26241 -0.03661 0.01148 -0.00121 -122.57408 139.69977 -69.42936 0.01591 0.00000 0.00000 0.00000 + C 0.42756 0.14486 10.62877 0.01234 -0.02562 -0.02498 -68.80415 433.83093 151.30782 0.00150 0.00000 0.00000 0.00000 + C 6.77814 1.33657 10.31526 0.03624 0.01448 0.01469 434.39715 20.45029 531.33358 0.00202 0.00000 0.00000 0.00000 + C -0.30250 1.34533 10.50782 0.00375 0.00727 -0.00676 427.71149 -922.65637 -354.57587 -0.00106 0.00000 0.00000 0.00000 + C 2.41078 2.34145 -0.45649 0.00772 -0.00052 0.01944 -1541.86523 -377.60127 -69.11134 -0.02098 0.00000 0.00000 0.00000 + C 5.27637 2.39145 -0.46054 -0.06302 -0.01173 0.00492 -89.76276 637.93009 291.04074 0.00557 0.00000 0.00000 0.00000 + C 3.14335 3.59534 -0.48013 -0.02748 -0.02736 0.01341 800.01251 1203.34498 -364.86875 0.00323 0.00000 0.00000 0.00000 + C 4.54251 3.61630 -0.48472 0.02070 0.00429 -0.00860 -901.00959 -625.67212 -11.10583 -0.00308 0.00000 0.00000 0.00000 + C 6.09839 2.57441 10.29745 -0.01389 0.00664 -0.03468 -598.91439 831.51843 142.81612 -0.00889 0.00000 0.00000 0.00000 + C 0.46535 2.54996 10.49044 -0.04431 0.03400 0.01606 776.87782 -454.56146 -282.19106 -0.00464 0.00000 0.00000 0.00000 + C 6.81193 3.82233 10.33559 0.02743 -0.03167 0.01023 209.36707 582.65619 91.04112 0.00026 0.00000 0.00000 0.00000 + C -0.26040 3.81915 10.48948 -0.00840 -0.01391 0.00422 178.50791 -105.11502 -137.01947 -0.01087 0.00000 0.00000 0.00000 +32 +time= 488.000 (fs) Energy= -186.52015 (Hartree) Temperature= 374.759 (Given Temp.= 670.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.68680 -0.11474 -0.38686 -0.01469 -0.00039 0.00302 -458.34710 75.04751 -227.02813 0.00702 0.00000 0.00000 0.00000 + C 1.03669 -0.15271 -0.19999 -0.05810 -0.01473 -0.01930 -809.63047 -100.40053 676.80353 -0.00829 0.00000 0.00000 0.00000 + C 7.36317 1.10842 -0.35573 0.02253 0.00484 0.00655 193.97168 -726.19643 -90.76911 -0.01008 0.00000 0.00000 0.00000 + C 0.29875 1.06119 -0.37985 -0.02229 0.00614 0.03440 146.26880 -491.04440 -204.69913 -0.00873 0.00000 0.00000 0.00000 + C 1.87968 0.13478 10.50186 -0.02746 -0.01186 0.02300 -573.94162 590.59849 -292.94425 -0.00867 0.00000 0.00000 0.00000 + C 4.68396 0.08830 10.23946 -0.01455 0.02970 -0.02568 1235.81560 -268.89106 306.99165 -0.01313 0.00000 0.00000 0.00000 + C 2.53805 1.37514 10.39936 0.02834 -0.02888 -0.01184 189.89955 550.26859 -522.82253 0.02442 0.00000 0.00000 0.00000 + C 3.92013 1.34703 10.10146 0.04611 -0.01087 0.02875 18.29769 -101.09788 556.53901 -0.02182 0.00000 0.00000 0.00000 + C 6.62298 2.36124 -0.27985 0.05919 -0.01955 -0.01638 332.66670 1029.30074 -37.43260 0.01159 0.00000 0.00000 0.00000 + C 0.97390 2.29817 -0.28795 0.02164 0.00202 -0.00944 590.47218 -890.85564 -249.45902 0.02180 0.00000 0.00000 0.00000 + C 7.37139 3.55350 -0.21341 0.00374 0.01617 -0.00758 -900.88742 -234.52648 161.34372 -0.00405 0.00000 0.00000 0.00000 + C 0.27577 3.50372 -0.13402 0.00572 0.03859 -0.01827 -238.10854 -10.72744 -6.47327 -0.01152 0.00000 0.00000 0.00000 + C 1.86505 2.57696 10.55276 -0.00508 0.01383 -0.01000 -191.62052 -327.91550 195.15636 0.02260 0.00000 0.00000 0.00000 + C 4.67336 2.58006 10.03727 0.00515 -0.02532 0.03310 469.18219 -594.97352 536.07880 0.00375 0.00000 0.00000 0.00000 + C 2.57714 3.80133 10.54388 0.00455 0.01475 -0.03969 868.17100 493.13456 373.25438 -0.02260 0.00000 0.00000 0.00000 + C 3.98233 3.78137 10.19458 -0.02042 0.01910 0.02313 -47.19711 -685.53494 -498.10664 0.02060 0.00000 0.00000 0.00000 + C 2.40821 -0.13595 -0.34152 0.03957 0.02572 -0.00669 245.53019 -710.81952 -520.44509 0.01785 0.00000 0.00000 0.00000 + C 5.25902 -0.04613 -0.53437 0.00405 -0.05257 0.02226 286.59385 518.66627 -96.62778 -0.00308 0.00000 0.00000 0.00000 + C 3.14097 1.11471 -0.41673 -0.03450 0.00595 -0.01014 -231.34995 802.42163 515.86043 -0.00514 0.00000 0.00000 0.00000 + C 4.54282 1.13894 -0.48514 0.01292 0.02720 -0.00557 -255.94327 -184.17996 -519.93041 0.00483 0.00000 0.00000 0.00000 + C 6.11423 0.10508 10.26165 -0.02518 0.01392 0.00076 -279.88408 192.08043 -76.64813 0.02066 0.00000 0.00000 0.00000 + C 0.42737 0.14826 10.62928 0.01455 -0.03533 -0.02550 -19.06033 339.31939 50.98016 0.00564 0.00000 0.00000 0.00000 + C 6.78414 1.33739 10.32135 0.02792 0.01853 0.01196 599.54199 81.81511 608.89295 -0.00328 0.00000 0.00000 0.00000 + C -0.29793 1.33613 10.50388 -0.00016 0.01992 -0.00592 456.26897 -919.84952 -393.62430 0.00213 0.00000 0.00000 0.00000 + C 2.39522 2.33753 -0.45639 0.02721 0.00751 0.01841 -1555.75027 -391.10465 10.37947 -0.02117 0.00000 0.00000 0.00000 + C 5.27280 2.39753 -0.45734 -0.05756 -0.01961 0.00386 -356.91053 607.84327 320.38899 0.00434 0.00000 0.00000 0.00000 + C 3.15043 3.60659 -0.48333 -0.04413 -0.04399 0.01328 708.68869 1124.62104 -319.55848 0.00538 0.00000 0.00000 0.00000 + C 4.53410 3.61004 -0.48520 0.03488 0.01675 -0.00858 -841.17180 -626.43466 -47.56018 -0.00076 0.00000 0.00000 0.00000 + C 6.09164 2.58325 10.29746 0.00080 -0.00343 -0.03193 -675.18354 884.33990 1.51272 -0.01002 0.00000 0.00000 0.00000 + C 0.47150 2.54671 10.48821 -0.05175 0.03408 0.01606 614.23033 -325.51945 -223.29339 -0.00611 0.00000 0.00000 0.00000 + C 6.81524 3.82701 10.33696 0.02399 -0.03428 0.00909 330.76124 467.25489 136.67893 0.00046 0.00000 0.00000 0.00000 + C -0.25891 3.81748 10.48825 -0.00696 -0.01381 0.00501 148.62588 -166.64025 -123.43865 -0.01464 0.00000 0.00000 0.00000 +32 +time= 489.000 (fs) Energy= -186.51718 (Hartree) Temperature= 385.521 (Given Temp.= 670.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.68145 -0.11398 -0.38907 -0.01100 -0.00120 0.00428 -535.20647 75.85200 -221.81730 0.00917 0.00000 0.00000 0.00000 + C 1.02589 -0.15436 -0.19381 -0.04125 -0.01916 -0.02244 -1080.50048 -165.63054 617.97600 -0.00820 0.00000 0.00000 0.00000 + C 7.36612 1.10112 -0.35639 0.01940 0.01528 0.00635 295.04686 -729.80319 -66.24545 -0.01350 0.00000 0.00000 0.00000 + C 0.29933 1.05638 -0.38052 -0.02469 0.00638 0.03477 57.39305 -481.44082 -66.87214 -0.00506 0.00000 0.00000 0.00000 + C 1.87260 0.14038 10.49980 -0.01542 -0.01463 0.02222 -708.24694 560.21098 -205.93959 -0.01013 0.00000 0.00000 0.00000 + C 4.69611 0.08677 10.24156 -0.03127 0.02615 -0.02633 1215.40149 -152.96355 209.16318 -0.01291 0.00000 0.00000 0.00000 + C 2.54121 1.37961 10.39346 0.02329 -0.03388 -0.00907 315.26117 447.02602 -589.85235 0.02539 0.00000 0.00000 0.00000 + C 3.92226 1.34553 10.10841 0.05030 -0.01357 0.02683 212.68104 -150.11114 695.67661 -0.02261 0.00000 0.00000 0.00000 + C 6.62890 2.37105 -0.28093 0.04356 -0.03529 -0.01743 592.38447 981.04558 -107.50514 0.00965 0.00000 0.00000 0.00000 + C 0.98091 2.28906 -0.29092 0.00396 0.01302 -0.00696 700.88699 -911.75334 -297.36776 0.02205 0.00000 0.00000 0.00000 + C 7.36224 3.55175 -0.21206 0.01601 0.02337 -0.00771 -914.87750 -174.30422 134.76930 0.00072 0.00000 0.00000 0.00000 + C 0.27355 3.50524 -0.13486 0.00460 0.03055 -0.01817 -221.91480 151.10752 -83.48044 -0.01655 0.00000 0.00000 0.00000 + C 1.86285 2.57416 10.55435 0.00412 0.02323 -0.01091 -219.26718 -280.60621 159.54937 0.02338 0.00000 0.00000 0.00000 + C 4.67842 2.57285 10.04420 -0.00339 -0.01940 0.03071 506.27940 -720.98986 692.84304 0.00865 0.00000 0.00000 0.00000 + C 2.58630 3.80704 10.54607 -0.00811 0.00982 -0.03956 915.89921 571.36371 218.74670 -0.02575 0.00000 0.00000 0.00000 + C 3.98099 3.77509 10.19040 -0.01191 0.02580 0.02438 -134.56408 -627.88705 -417.31743 0.01830 0.00000 0.00000 0.00000 + C 2.41241 -0.14221 -0.34717 0.02649 0.03891 -0.00289 419.91102 -626.15053 -565.72006 0.01534 0.00000 0.00000 0.00000 + C 5.26215 -0.04298 -0.53444 -0.00494 -0.05607 0.02101 313.05543 314.80328 -6.28929 -0.00497 0.00000 0.00000 0.00000 + C 3.13713 1.12325 -0.41183 -0.03389 -0.00473 -0.01251 -383.97674 853.86691 490.23825 -0.00557 0.00000 0.00000 0.00000 + C 4.54072 1.13818 -0.49074 0.01313 0.03202 -0.00303 -210.05999 -75.95164 -560.50831 0.00430 0.00000 0.00000 0.00000 + C 6.11028 0.10765 10.26089 -0.01028 0.01527 0.00296 -394.92557 256.88173 -75.99990 0.02441 0.00000 0.00000 0.00000 + C 0.42779 0.15028 10.62873 0.01573 -0.04353 -0.02556 41.44841 202.00248 -54.54013 0.00928 0.00000 0.00000 0.00000 + C 6.79150 1.33901 10.32815 0.01804 0.02087 0.00870 736.63124 162.35788 679.19178 -0.00832 0.00000 0.00000 0.00000 + C -0.29323 1.32747 10.49957 -0.00390 0.03182 -0.00489 470.65112 -866.47593 -431.51159 0.00501 0.00000 0.00000 0.00000 + C 2.38029 2.33381 -0.45551 0.04612 0.01433 0.01694 -1492.69639 -372.46321 88.05728 -0.01974 0.00000 0.00000 0.00000 + C 5.26669 2.40299 -0.45387 -0.04638 -0.02712 0.00296 -610.59332 545.46589 347.16101 0.00271 0.00000 0.00000 0.00000 + C 3.15590 3.61636 -0.48607 -0.05741 -0.05753 0.01287 546.57165 976.82202 -274.30294 0.00763 0.00000 0.00000 0.00000 + C 4.52688 3.60427 -0.48605 0.04639 0.02728 -0.00823 -722.32218 -576.68176 -85.19137 0.00202 0.00000 0.00000 0.00000 + C 6.08469 2.59224 10.29614 0.01674 -0.01320 -0.02824 -694.08147 899.04164 -132.64743 -0.01031 0.00000 0.00000 0.00000 + C 0.47567 2.54478 10.48657 -0.05655 0.03269 0.01587 416.99295 -193.01346 -163.16482 -0.00702 0.00000 0.00000 0.00000 + C 6.81966 3.83039 10.33875 0.01816 -0.03436 0.00746 442.47724 338.56670 179.35730 0.00011 0.00000 0.00000 0.00000 + C -0.25767 3.81518 10.48718 -0.00566 -0.01308 0.00576 124.26038 -230.18789 -106.45638 -0.01746 0.00000 0.00000 0.00000 +32 +time= 490.000 (fs) Energy= -186.51272 (Hartree) Temperature= 387.950 (Given Temp.= 669.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.67544 -0.11324 -0.39119 -0.00613 -0.00193 0.00564 -600.66413 73.51134 -211.77905 0.01088 0.00000 0.00000 0.00000 + C 1.01296 -0.15688 -0.18835 -0.02217 -0.02204 -0.02546 -1292.82305 -252.18585 545.67257 -0.00779 0.00000 0.00000 0.00000 + C 7.36999 1.09420 -0.35681 0.01522 0.02465 0.00608 387.27780 -691.65510 -41.89076 -0.01630 0.00000 0.00000 0.00000 + C 0.29888 1.05166 -0.37975 -0.02583 0.00717 0.03455 -44.46297 -471.83622 77.03107 -0.00115 0.00000 0.00000 0.00000 + C 1.86462 0.14557 10.49860 -0.00206 -0.01682 0.02061 -798.52654 518.68689 -119.83403 -0.01096 0.00000 0.00000 0.00000 + C 4.70739 0.08629 10.24261 -0.04707 0.02174 -0.02645 1127.31924 -48.40118 105.81614 -0.01157 0.00000 0.00000 0.00000 + C 2.54545 1.38281 10.38697 0.01680 -0.03666 -0.00581 424.57013 320.45433 -649.15504 0.02506 0.00000 0.00000 0.00000 + C 3.92658 1.34340 10.11675 0.05209 -0.01582 0.02463 431.98961 -212.59799 833.48350 -0.02230 0.00000 0.00000 0.00000 + C 6.63687 2.37973 -0.28278 0.02466 -0.05024 -0.01844 796.91956 867.65351 -184.70642 0.00713 0.00000 0.00000 0.00000 + C 0.98834 2.28016 -0.29429 -0.01553 0.02329 -0.00411 742.67364 -889.63201 -337.33742 0.02114 0.00000 0.00000 0.00000 + C 7.35344 3.55093 -0.21099 0.02786 0.03046 -0.00784 -880.25426 -82.19582 107.12328 0.00580 0.00000 0.00000 0.00000 + C 0.27145 3.50809 -0.13649 0.00331 0.02144 -0.01796 -210.49423 285.07971 -162.96759 -0.02089 0.00000 0.00000 0.00000 + C 1.86076 2.57223 10.55555 0.01277 0.03021 -0.01208 -209.76174 -192.89509 119.35115 0.02276 0.00000 0.00000 0.00000 + C 4.68352 2.56456 10.05267 -0.01235 -0.01150 0.02794 510.15588 -828.47401 846.87280 0.01276 0.00000 0.00000 0.00000 + C 2.59545 3.81337 10.54667 -0.02093 0.00455 -0.03863 914.57475 633.16328 60.08997 -0.02749 0.00000 0.00000 0.00000 + C 3.97909 3.76967 10.18711 -0.00251 0.03067 0.02501 -189.51858 -541.79682 -329.69051 0.01504 0.00000 0.00000 0.00000 + C 2.41787 -0.14706 -0.35316 0.01070 0.05022 0.00122 546.43211 -484.81924 -598.15651 0.01208 0.00000 0.00000 0.00000 + C 5.26519 -0.04208 -0.53362 -0.01421 -0.05582 0.01930 303.48803 90.09253 81.88081 -0.00659 0.00000 0.00000 0.00000 + C 3.13173 1.13189 -0.40728 -0.02969 -0.01546 -0.01496 -540.34097 864.53428 455.13163 -0.00602 0.00000 0.00000 0.00000 + C 4.53909 1.13874 -0.49668 0.01151 0.03396 -0.00021 -162.30929 56.06949 -593.36366 0.00287 0.00000 0.00000 0.00000 + C 6.10576 0.11096 10.26022 0.00697 0.01537 0.00531 -452.34702 330.33260 -66.27813 0.02689 0.00000 0.00000 0.00000 + C 0.42888 0.15054 10.62709 0.01548 -0.04926 -0.02521 109.13726 26.05333 -164.09486 0.01215 0.00000 0.00000 0.00000 + C 6.79989 1.34157 10.33555 0.00730 0.02147 0.00501 838.94547 255.98524 740.10504 -0.01272 0.00000 0.00000 0.00000 + C -0.28852 1.31983 10.49489 -0.00707 0.04194 -0.00362 471.08597 -763.58847 -467.55498 0.00734 0.00000 0.00000 0.00000 + C 2.36677 2.33055 -0.45388 0.06366 0.02020 0.01512 -1352.04866 -325.51650 162.49097 -0.01669 0.00000 0.00000 0.00000 + C 5.25842 2.40750 -0.45015 -0.03096 -0.03381 0.00208 -827.64465 450.88186 372.03410 0.00111 0.00000 0.00000 0.00000 + C 3.15914 3.62405 -0.48837 -0.06604 -0.06769 0.01225 324.52144 769.66768 -229.99242 0.00949 0.00000 0.00000 0.00000 + C 4.52135 3.59944 -0.48728 0.05379 0.03564 -0.00760 -552.97497 -482.52643 -122.89719 0.00492 0.00000 0.00000 0.00000 + C 6.07821 2.60100 10.29357 0.03286 -0.02203 -0.02381 -648.47929 875.69391 -256.27147 -0.00979 0.00000 0.00000 0.00000 + C 0.47761 2.54415 10.48555 -0.05815 0.03002 0.01554 193.93465 -62.33029 -102.21452 -0.00733 0.00000 0.00000 0.00000 + C 6.82501 3.83245 10.34093 0.01032 -0.03206 0.00542 534.75441 206.07820 217.15224 -0.00073 0.00000 0.00000 0.00000 + C -0.25662 3.81224 10.48632 -0.00458 -0.01181 0.00642 104.87038 -293.48715 -86.05068 -0.01912 0.00000 0.00000 0.00000 +32 +time= 491.000 (fs) Energy= -186.50759 (Hartree) Temperature= 384.770 (Given Temp.= 669.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.66894 -0.11256 -0.39315 -0.00026 -0.00238 0.00713 -649.70770 68.20200 -196.18358 0.01220 0.00000 0.00000 0.00000 + C 0.99860 -0.16043 -0.18376 -0.00242 -0.02281 -0.02816 -1436.24167 -354.82351 459.48333 -0.00696 0.00000 0.00000 0.00000 + C 7.37465 1.08806 -0.35699 0.00969 0.03248 0.00572 466.37681 -614.48740 -17.88135 -0.01838 0.00000 0.00000 0.00000 + C 0.29733 1.04706 -0.37749 -0.02551 0.00856 0.03375 -155.03546 -459.84406 225.62267 0.00278 0.00000 0.00000 0.00000 + C 1.85624 0.15024 10.49823 0.01201 -0.01850 0.01830 -838.08736 467.82441 -37.59036 -0.01094 0.00000 0.00000 0.00000 + C 4.71711 0.08670 10.24260 -0.06041 0.01683 -0.02598 972.53316 41.35656 -1.55249 -0.00933 0.00000 0.00000 0.00000 + C 2.55057 1.38460 10.37998 0.00941 -0.03695 -0.00210 511.76436 178.32366 -698.70186 0.02340 0.00000 0.00000 0.00000 + C 3.93326 1.34052 10.12644 0.05085 -0.01752 0.02226 668.21639 -287.51101 969.52466 -0.02081 0.00000 0.00000 0.00000 + C 6.64619 2.38662 -0.28547 0.00497 -0.06319 -0.01901 931.63924 689.45804 -269.53857 0.00417 0.00000 0.00000 0.00000 + C 0.99540 2.27190 -0.29797 -0.03508 0.03211 -0.00112 705.94275 -825.87773 -367.70341 0.01908 0.00000 0.00000 0.00000 + C 7.34547 3.55136 -0.21021 0.03813 0.03625 -0.00808 -796.86904 42.98836 78.21251 0.01070 0.00000 0.00000 0.00000 + C 0.26940 3.51195 -0.13894 0.00182 0.01164 -0.01758 -204.67570 386.47029 -244.94277 -0.02417 0.00000 0.00000 0.00000 + C 1.85912 2.57150 10.55628 0.02010 0.03431 -0.01352 -164.04435 -73.02292 73.04412 0.02073 0.00000 0.00000 0.00000 + C 4.68830 2.55547 10.06264 -0.02062 -0.00199 0.02497 477.83723 -908.94820 997.38059 0.01583 0.00000 0.00000 0.00000 + C 2.60407 3.82014 10.54567 -0.03315 -0.00079 -0.03695 861.69506 676.82566 -100.37442 -0.02771 0.00000 0.00000 0.00000 + C 3.97702 3.76534 10.18474 0.00699 0.03349 0.02513 -207.44327 -433.47599 -237.00907 0.01110 0.00000 0.00000 0.00000 + C 2.42400 -0.14998 -0.35932 -0.00599 0.05863 0.00530 612.63837 -291.92811 -616.13457 0.00846 0.00000 0.00000 0.00000 + C 5.26774 -0.04350 -0.53195 -0.02333 -0.05197 0.01725 255.31536 -141.69315 166.40048 -0.00780 0.00000 0.00000 0.00000 + C 3.12487 1.14022 -0.40318 -0.02218 -0.02570 -0.01735 -686.34007 832.77524 409.66341 -0.00634 0.00000 0.00000 0.00000 + C 4.53789 1.14075 -0.50285 0.00826 0.03284 0.00280 -120.09022 201.35287 -617.18914 0.00056 0.00000 0.00000 0.00000 + C 6.10135 0.11503 10.25976 0.02483 0.01419 0.00770 -440.46134 407.86517 -46.45487 0.02788 0.00000 0.00000 0.00000 + C 0.43066 0.14873 10.62432 0.01345 -0.05165 -0.02458 178.57821 -180.56540 -276.69144 0.01403 0.00000 0.00000 0.00000 + C 6.80891 1.34514 10.34344 -0.00366 0.02049 0.00100 902.13005 356.33805 789.81645 -0.01612 0.00000 0.00000 0.00000 + C -0.28392 1.31367 10.48989 -0.00917 0.04930 -0.00206 459.51516 -616.33797 -500.87223 0.00894 0.00000 0.00000 0.00000 + C 2.35541 2.32802 -0.45156 0.07849 0.02538 0.01316 -1136.03532 -252.98228 232.51157 -0.01228 0.00000 0.00000 0.00000 + C 5.24852 2.41075 -0.44619 -0.01319 -0.03927 0.00106 -990.12751 325.81531 395.17088 -0.00003 0.00000 0.00000 0.00000 + C 3.15973 3.62919 -0.49024 -0.06922 -0.07421 0.01150 58.75817 514.11590 -187.23522 0.01047 0.00000 0.00000 0.00000 + C 4.51787 3.59594 -0.48888 0.05603 0.04170 -0.00675 -347.66570 -350.95754 -159.67951 0.00756 0.00000 0.00000 0.00000 + C 6.07286 2.60916 10.28991 0.04785 -0.02967 -0.01886 -535.05058 816.67207 -366.53354 -0.00861 0.00000 0.00000 0.00000 + C 0.47717 2.54477 10.48515 -0.05598 0.02619 0.01508 -43.62735 61.75524 -40.64320 -0.00704 0.00000 0.00000 0.00000 + C 6.83100 3.83324 10.34341 0.00115 -0.02773 0.00307 598.92687 78.90850 248.40272 -0.00191 0.00000 0.00000 0.00000 + C -0.25572 3.80870 10.48570 -0.00377 -0.00996 0.00695 89.63543 -354.59204 -62.32179 -0.01944 0.00000 0.00000 0.00000 +32 +time= 492.000 (fs) Energy= -186.50317 (Hartree) Temperature= 383.295 (Given Temp.= 669.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.66216 -0.11195 -0.39490 0.00633 -0.00241 0.00862 -677.76891 60.95597 -174.25752 0.01316 0.00000 0.00000 0.00000 + C 0.98354 -0.16509 -0.18016 0.01680 -0.02086 -0.03043 -1506.07187 -465.81068 359.70924 -0.00570 0.00000 0.00000 0.00000 + C 7.37992 1.08303 -0.35694 0.00266 0.03833 0.00528 526.63192 -502.95013 5.49891 -0.01959 0.00000 0.00000 0.00000 + C 0.29464 1.04263 -0.37372 -0.02355 0.01048 0.03244 -269.12480 -442.81290 377.43775 0.00658 0.00000 0.00000 0.00000 + C 1.84801 0.15434 10.49861 0.02604 -0.01974 0.01533 -822.21128 409.14190 38.05800 -0.00994 0.00000 0.00000 0.00000 + C 4.72469 0.08784 10.24149 -0.06956 0.01152 -0.02488 757.95403 114.08504 -111.26549 -0.00650 0.00000 0.00000 0.00000 + C 2.55630 1.38489 10.37262 0.00182 -0.03475 0.00192 572.71315 29.77386 -736.58124 0.02042 0.00000 0.00000 0.00000 + C 3.94237 1.33679 10.13748 0.04607 -0.01845 0.01969 910.54260 -373.39542 1103.70380 -0.01808 0.00000 0.00000 0.00000 + C 6.65610 2.39114 -0.28908 -0.01310 -0.07257 -0.01900 991.27890 451.37690 -360.95176 0.00082 0.00000 0.00000 0.00000 + C 1.00127 2.26465 -0.30185 -0.05255 0.03907 0.00174 587.19475 -724.66863 -387.70377 0.01587 0.00000 0.00000 0.00000 + C 7.33878 3.55334 -0.20973 0.04570 0.03935 -0.00847 -669.04707 197.74801 47.37264 0.01486 0.00000 0.00000 0.00000 + C 0.26734 3.51647 -0.14223 -0.00001 0.00144 -0.01700 -205.51276 451.62568 -329.30395 -0.02600 0.00000 0.00000 0.00000 + C 1.85826 2.57219 10.55647 0.02549 0.03545 -0.01521 -86.04427 68.73591 19.02091 0.01737 0.00000 0.00000 0.00000 + C 4.69241 2.54592 10.07409 -0.02699 0.00867 0.02190 410.64872 -955.08619 1144.15119 0.01771 0.00000 0.00000 0.00000 + C 2.61164 3.82715 10.54306 -0.04397 -0.00615 -0.03470 757.53011 701.56330 -260.48828 -0.02645 0.00000 0.00000 0.00000 + C 3.97515 3.76224 10.18333 0.01567 0.03435 0.02479 -186.56443 -310.14128 -140.79901 0.00680 0.00000 0.00000 0.00000 + C 2.43012 -0.15055 -0.36551 -0.02194 0.06306 0.00906 612.77148 -56.61919 -619.32456 0.00480 0.00000 0.00000 0.00000 + C 5.26941 -0.04717 -0.52949 -0.03173 -0.04492 0.01490 167.43488 -366.91383 246.12220 -0.00854 0.00000 0.00000 0.00000 + C 3.11678 1.14781 -0.39965 -0.01204 -0.03487 -0.01968 -808.45894 758.88404 353.42754 -0.00634 0.00000 0.00000 0.00000 + C 4.53699 1.14424 -0.50916 0.00372 0.02862 0.00596 -90.22142 348.30266 -631.01410 -0.00247 0.00000 0.00000 0.00000 + C 6.09781 0.11988 10.25960 0.04125 0.01183 0.00998 -353.95208 484.68397 -15.90470 0.02722 0.00000 0.00000 0.00000 + C 0.43309 0.14467 10.62040 0.00953 -0.05012 -0.02373 242.72665 -406.04170 -391.90146 0.01475 0.00000 0.00000 0.00000 + C 6.81816 1.34971 10.35171 -0.01417 0.01813 -0.00319 924.10772 457.59468 826.83635 -0.01825 0.00000 0.00000 0.00000 + C -0.27952 1.30933 10.48458 -0.01000 0.05313 -0.00015 439.88110 -433.86750 -530.34952 0.00968 0.00000 0.00000 0.00000 + C 2.34689 2.32646 -0.44858 0.08885 0.02993 0.01123 -851.95454 -156.37709 297.68850 -0.00696 0.00000 0.00000 0.00000 + C 5.23765 2.41249 -0.44203 0.00530 -0.04297 -0.00028 -1086.91219 173.59296 416.02815 -0.00033 0.00000 0.00000 0.00000 + C 3.15742 3.63142 -0.49171 -0.06691 -0.07674 0.01075 -230.96658 222.25072 -146.45931 0.01018 0.00000 0.00000 0.00000 + C 4.51662 3.59404 -0.49083 0.05265 0.04516 -0.00562 -125.64012 -189.54391 -194.79185 0.00967 0.00000 0.00000 0.00000 + C 6.06931 2.61642 10.28530 0.06037 -0.03585 -0.01369 -355.32494 725.32684 -461.35588 -0.00705 0.00000 0.00000 0.00000 + C 0.47435 2.54652 10.48536 -0.04988 0.02134 0.01452 -281.71285 174.83146 21.30655 -0.00617 0.00000 0.00000 0.00000 + C 6.83728 3.83289 10.34613 -0.00854 -0.02182 0.00053 628.64202 -34.87720 271.66868 -0.00321 0.00000 0.00000 0.00000 + C -0.25495 3.80458 10.48534 -0.00334 -0.00752 0.00729 77.43103 -411.36826 -35.57801 -0.01830 0.00000 0.00000 0.00000 +32 +time= 493.000 (fs) Energy= -186.50088 (Hartree) Temperature= 393.787 (Given Temp.= 668.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.65535 -0.11142 -0.39635 0.01317 -0.00194 0.01009 -681.06701 53.47153 -145.56558 0.01378 0.00000 0.00000 0.00000 + C 0.96852 -0.17084 -0.17769 0.03463 -0.01571 -0.03215 -1501.88301 -574.65886 247.09710 -0.00408 0.00000 0.00000 0.00000 + C 7.38553 1.07939 -0.35666 -0.00595 0.04202 0.00478 561.22874 -363.27912 28.07279 -0.01972 0.00000 0.00000 0.00000 + C 0.29083 1.03845 -0.36841 -0.01979 0.01268 0.03067 -380.60684 -418.18468 531.31215 0.01020 0.00000 0.00000 0.00000 + C 1.84053 0.15777 10.49966 0.03921 -0.02067 0.01187 -748.63235 343.86116 104.55994 -0.00791 0.00000 0.00000 0.00000 + C 4.72967 0.08952 10.23927 -0.07290 0.00588 -0.02312 497.62616 167.81690 -221.34475 -0.00341 0.00000 0.00000 0.00000 + C 2.56236 1.38374 10.36501 -0.00523 -0.03032 0.00617 605.82240 -115.79821 -761.12707 0.01622 0.00000 0.00000 0.00000 + C 3.95382 1.33211 10.14984 0.03744 -0.01832 0.01691 1145.63926 -467.94158 1235.89224 -0.01408 0.00000 0.00000 0.00000 + C 6.66590 2.39278 -0.29365 -0.02778 -0.07685 -0.01819 979.90458 164.70944 -457.24743 -0.00294 0.00000 0.00000 0.00000 + C 1.00518 2.25874 -0.30582 -0.06560 0.04407 0.00428 391.15223 -591.70501 -397.53481 0.01146 0.00000 0.00000 0.00000 + C 7.33373 3.55707 -0.20960 0.04961 0.03836 -0.00910 -505.60023 372.79411 13.68964 0.01775 0.00000 0.00000 0.00000 + C 0.26520 3.52124 -0.14639 -0.00220 -0.00897 -0.01623 -214.67228 477.75070 -415.76372 -0.02595 0.00000 0.00000 0.00000 + C 1.85843 2.57440 10.55602 0.02859 0.03381 -0.01708 17.86608 221.57576 -44.38905 0.01286 0.00000 0.00000 0.00000 + C 4.69555 2.53632 10.08696 -0.03017 0.01994 0.01887 314.82421 -960.82580 1287.46723 0.01831 0.00000 0.00000 0.00000 + C 2.61769 3.83422 10.53888 -0.05258 -0.01130 -0.03207 605.32985 706.67851 -418.69427 -0.02382 0.00000 0.00000 0.00000 + C 3.97386 3.76045 10.18291 0.02278 0.03347 0.02420 -128.59574 -178.74244 -42.27631 0.00241 0.00000 0.00000 0.00000 + C 2.43560 -0.14847 -0.37160 -0.03592 0.06249 0.01224 547.23602 207.37006 -608.49944 0.00123 0.00000 0.00000 0.00000 + C 5.26982 -0.05290 -0.52629 -0.03862 -0.03515 0.01227 40.78097 -573.06562 320.02132 -0.00882 0.00000 0.00000 0.00000 + C 3.10783 1.15426 -0.39679 -0.00009 -0.04243 -0.02177 -895.22070 645.15786 285.96677 -0.00576 0.00000 0.00000 0.00000 + C 4.53621 1.14908 -0.51550 -0.00170 0.02137 0.00921 -78.51954 484.68515 -633.81206 -0.00584 0.00000 0.00000 0.00000 + C 6.09586 0.12544 10.25985 0.05405 0.00843 0.01204 -195.30196 556.17488 25.59585 0.02482 0.00000 0.00000 0.00000 + C 0.43603 0.13831 10.61531 0.00389 -0.04442 -0.02270 293.77267 -635.87928 -509.55939 0.01424 0.00000 0.00000 0.00000 + C 6.82721 1.35526 10.36021 -0.02354 0.01466 -0.00747 905.22289 554.50805 850.05512 -0.01890 0.00000 0.00000 0.00000 + C -0.27535 1.30704 10.47904 -0.00948 0.05310 0.00206 417.13157 -228.60246 -554.50810 0.00953 0.00000 0.00000 0.00000 + C 2.34175 2.32609 -0.44500 0.09293 0.03367 0.00954 -514.25505 -36.84791 358.36768 -0.00127 0.00000 0.00000 0.00000 + C 5.22652 2.41249 -0.43770 0.02307 -0.04430 -0.00188 -1112.73172 -0.31550 433.32625 0.00037 0.00000 0.00000 0.00000 + C 3.15218 3.63049 -0.49278 -0.05961 -0.07474 0.01006 -523.97721 -92.23358 -107.50201 0.00849 0.00000 0.00000 0.00000 + C 4.51753 3.59397 -0.49310 0.04399 0.04552 -0.00427 91.31401 -7.11970 -227.19035 0.01111 0.00000 0.00000 0.00000 + C 6.06815 2.62248 10.27990 0.06899 -0.04048 -0.00850 -115.96301 605.97194 -539.67214 -0.00539 0.00000 0.00000 0.00000 + C 0.46930 2.54925 10.48620 -0.03995 0.01551 0.01381 -505.01273 272.74540 83.61808 -0.00478 0.00000 0.00000 0.00000 + C 6.84349 3.83161 10.34899 -0.01793 -0.01487 -0.00207 620.44621 -128.66008 285.96824 -0.00441 0.00000 0.00000 0.00000 + C -0.25428 3.79997 10.48528 -0.00336 -0.00440 0.00745 66.74154 -461.41163 -6.32389 -0.01567 0.00000 0.00000 0.00000 +32 +time= 494.000 (fs) Energy= -186.50158 (Hartree) Temperature= 425.845 (Given Temp.= 668.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.64878 -0.11094 -0.39745 0.01963 -0.00100 0.01143 -657.40858 47.76131 -109.72329 0.01402 0.00000 0.00000 0.00000 + C 0.95426 -0.17752 -0.17646 0.05059 -0.00730 -0.03329 -1426.08581 -668.22047 122.70120 -0.00226 0.00000 0.00000 0.00000 + C 7.39116 1.07737 -0.35616 -0.01596 0.04339 0.00422 562.50309 -202.56854 49.63832 -0.01856 0.00000 0.00000 0.00000 + C 0.28601 1.03461 -0.36154 -0.01422 0.01492 0.02847 -482.28796 -384.24636 686.12789 0.01361 0.00000 0.00000 0.00000 + C 1.83435 0.16050 10.50125 0.05053 -0.02127 0.00804 -617.97287 272.57551 159.71393 -0.00493 0.00000 0.00000 0.00000 + C 4.73179 0.09153 10.23598 -0.06917 -0.00021 -0.02065 212.57739 200.58048 -329.59466 -0.00031 0.00000 0.00000 0.00000 + C 2.56848 1.38124 10.35730 -0.01115 -0.02403 0.01055 612.21979 -249.58467 -770.86761 0.01096 0.00000 0.00000 0.00000 + C 3.96741 1.32644 10.16350 0.02499 -0.01672 0.01391 1358.07764 -567.52129 1365.68531 -0.00887 0.00000 0.00000 0.00000 + C 6.67499 2.39126 -0.29921 -0.03821 -0.07501 -0.01651 908.51107 -152.75629 -555.75278 -0.00711 0.00000 0.00000 0.00000 + C 1.00650 2.25441 -0.30981 -0.07230 0.04718 0.00628 131.99092 -433.08925 -398.14272 0.00581 0.00000 0.00000 0.00000 + C 7.33053 3.56259 -0.20984 0.04942 0.03246 -0.01006 -319.47797 552.68070 -24.17679 0.01906 0.00000 0.00000 0.00000 + C 0.26286 3.52587 -0.15143 -0.00467 -0.01936 -0.01534 -234.07305 462.26351 -504.03705 -0.02383 0.00000 0.00000 0.00000 + C 1.85983 2.57815 10.55484 0.02923 0.02973 -0.01901 139.70771 375.05977 -118.76295 0.00746 0.00000 0.00000 0.00000 + C 4.69757 2.52710 10.10124 -0.02939 0.03130 0.01606 201.98361 -921.70312 1428.00302 0.01759 0.00000 0.00000 0.00000 + C 2.62181 3.84114 10.53314 -0.05823 -0.01626 -0.02923 411.34646 692.13327 -574.14197 -0.02005 0.00000 0.00000 0.00000 + C 3.97348 3.75999 10.18349 0.02759 0.03108 0.02351 -38.22778 -45.54879 58.15733 -0.00185 0.00000 0.00000 0.00000 + C 2.43981 -0.14366 -0.37745 -0.04728 0.05630 0.01478 421.00769 481.56652 -585.36585 -0.00225 0.00000 0.00000 0.00000 + C 5.26861 -0.06039 -0.52242 -0.04306 -0.02309 0.00947 -120.73565 -748.82665 387.04211 -0.00861 0.00000 0.00000 0.00000 + C 3.09845 1.15922 -0.39472 0.01265 -0.04773 -0.02359 -937.74838 495.96958 207.32354 -0.00444 0.00000 0.00000 0.00000 + C 4.53531 1.15506 -0.52174 -0.00758 0.01139 0.01239 -89.42053 597.93996 -624.67794 -0.00912 0.00000 0.00000 0.00000 + C 6.09610 0.13162 10.26063 0.06146 0.00415 0.01370 24.22795 618.02352 77.75539 0.02069 0.00000 0.00000 0.00000 + C 0.43927 0.12977 10.60901 -0.00283 -0.03486 -0.02153 324.06134 -853.84742 -629.59245 0.01254 0.00000 0.00000 0.00000 + C 6.83569 1.36168 10.36880 -0.03121 0.01028 -0.01168 848.24719 642.64431 858.48585 -0.01797 0.00000 0.00000 0.00000 + C -0.27139 1.30690 10.47332 -0.00783 0.04929 0.00457 396.66313 -14.66263 -571.89313 0.00855 0.00000 0.00000 0.00000 + C 2.34030 2.32713 -0.44084 0.08926 0.03615 0.00825 -145.18775 103.89059 415.65546 0.00429 0.00000 0.00000 0.00000 + C 5.21584 2.41061 -0.43324 0.03918 -0.04271 -0.00378 -1067.51919 -187.82766 445.78515 0.00195 0.00000 0.00000 0.00000 + C 3.14417 3.62637 -0.49348 -0.04842 -0.06767 0.00950 -800.91868 -412.87735 -69.96177 0.00556 0.00000 0.00000 0.00000 + C 4.52035 3.59582 -0.49566 0.03105 0.04210 -0.00267 281.79436 185.15714 -255.95066 0.01189 0.00000 0.00000 0.00000 + C 6.06985 2.62711 10.27389 0.07258 -0.04354 -0.00355 170.52657 463.21119 -601.04417 -0.00389 0.00000 0.00000 0.00000 + C 0.46232 2.55276 10.48766 -0.02665 0.00886 0.01295 -697.87787 351.23029 146.00974 -0.00295 0.00000 0.00000 0.00000 + C 6.84923 3.82963 10.35189 -0.02616 -0.00729 -0.00460 573.82222 -197.64314 290.69009 -0.00536 0.00000 0.00000 0.00000 + C -0.25372 3.79495 10.48553 -0.00396 -0.00052 0.00737 55.67394 -501.76403 24.91147 -0.01161 0.00000 0.00000 0.00000 +32 +time= 495.000 (fs) Energy= -186.50501 (Hartree) Temperature= 484.027 (Given Temp.= 668.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.64271 -0.11048 -0.39812 0.02497 0.00028 0.01258 -606.77010 45.88236 -66.72643 0.01372 0.00000 0.00000 0.00000 + C 0.94144 -0.18484 -0.17659 0.06423 0.00405 -0.03381 -1282.35405 -732.23783 -12.25704 -0.00046 0.00000 0.00000 0.00000 + C 7.39639 1.07708 -0.35546 -0.02685 0.04235 0.00364 522.74358 -28.77782 69.99436 -0.01596 0.00000 0.00000 0.00000 + C 0.28035 1.03121 -0.35314 -0.00706 0.01700 0.02591 -566.42745 -340.06266 840.74529 0.01672 0.00000 0.00000 0.00000 + C 1.83000 0.16246 10.50327 0.05899 -0.02161 0.00403 -434.49102 195.95169 201.67727 -0.00122 0.00000 0.00000 0.00000 + C 4.73109 0.09362 10.23164 -0.05810 -0.00687 -0.01756 -69.94791 209.61514 -433.39517 0.00272 0.00000 0.00000 0.00000 + C 2.57443 1.37760 10.34965 -0.01547 -0.01641 0.01497 595.33215 -363.74501 -764.33812 0.00487 0.00000 0.00000 0.00000 + C 3.98272 1.31977 10.17842 0.00906 -0.01308 0.01062 1531.25503 -666.48384 1492.27117 -0.00257 0.00000 0.00000 0.00000 + C 6.68290 2.38647 -0.30574 -0.04440 -0.06680 -0.01395 791.62084 -478.11982 -653.24711 -0.01155 0.00000 0.00000 0.00000 + C 1.00483 2.25186 -0.31372 -0.07174 0.04857 0.00782 -167.78455 -254.64201 -391.26987 -0.00091 0.00000 0.00000 0.00000 + C 7.32927 3.56977 -0.21052 0.04523 0.02171 -0.01136 -125.91057 717.58992 -67.98790 0.01880 0.00000 0.00000 0.00000 + C 0.26020 3.52990 -0.15737 -0.00713 -0.02925 -0.01436 -265.41883 403.13198 -594.00845 -0.01973 0.00000 0.00000 0.00000 + C 1.86254 2.58335 10.55279 0.02752 0.02368 -0.02081 270.49955 519.58209 -205.18612 0.00152 0.00000 0.00000 0.00000 + C 4.69845 2.51875 10.11691 -0.02431 0.04215 0.01339 87.47207 -834.74591 1566.76962 0.01554 0.00000 0.00000 0.00000 + C 2.62366 3.84772 10.52587 -0.06027 -0.02093 -0.02629 185.01822 657.53616 -726.40985 -0.01539 0.00000 0.00000 0.00000 + C 3.97425 3.76083 10.18509 0.02960 0.02742 0.02282 76.80273 83.86937 160.63425 -0.00581 0.00000 0.00000 0.00000 + C 2.44222 -0.13622 -0.38297 -0.05574 0.04440 0.01651 241.56762 743.95387 -551.74477 -0.00572 0.00000 0.00000 0.00000 + C 5.26552 -0.06923 -0.51796 -0.04424 -0.00916 0.00660 -309.16014 -883.74288 446.35673 -0.00794 0.00000 0.00000 0.00000 + C 3.08915 1.16240 -0.39354 0.02515 -0.05014 -0.02503 -930.58287 318.30620 117.64278 -0.00234 0.00000 0.00000 0.00000 + C 4.53405 1.16182 -0.52777 -0.01348 -0.00081 0.01537 -125.95780 675.80968 -603.10997 -0.01187 0.00000 0.00000 0.00000 + C 6.09896 0.13829 10.26203 0.06262 -0.00091 0.01477 285.82866 666.22264 139.67284 0.01496 0.00000 0.00000 0.00000 + C 0.44255 0.11934 10.60149 -0.00965 -0.02202 -0.02021 328.15233 -1043.85507 -752.00909 0.00975 0.00000 0.00000 0.00000 + C 6.84327 1.36886 10.37731 -0.03652 0.00516 -0.01574 758.03669 718.02765 851.53913 -0.01547 0.00000 0.00000 0.00000 + C -0.26755 1.30883 10.46751 -0.00560 0.04215 0.00723 383.15696 193.44742 -580.85669 0.00686 0.00000 0.00000 0.00000 + C 2.34256 2.32975 -0.43613 0.07740 0.03659 0.00739 225.83063 262.22099 471.21829 0.00927 0.00000 0.00000 0.00000 + C 5.20630 2.40683 -0.42872 0.05282 -0.03774 -0.00587 -954.37243 -378.09736 451.87139 0.00404 0.00000 0.00000 0.00000 + C 3.13371 3.61917 -0.49381 -0.03443 -0.05521 0.00904 -1045.70520 -720.03938 -33.17080 0.00186 0.00000 0.00000 0.00000 + C 4.52462 3.59955 -0.49846 0.01527 0.03422 -0.00080 427.32703 372.68981 -279.94786 0.01207 0.00000 0.00000 0.00000 + C 6.07472 2.63012 10.26743 0.07042 -0.04495 0.00111 486.48512 301.68141 -645.83291 -0.00269 0.00000 0.00000 0.00000 + C 0.45387 2.55682 10.48974 -0.01073 0.00164 0.01192 -845.33243 406.18092 208.13211 -0.00081 0.00000 0.00000 0.00000 + C 6.85414 3.82725 10.35475 -0.03252 0.00045 -0.00690 491.40893 -238.33556 285.60115 -0.00595 0.00000 0.00000 0.00000 + C -0.25331 3.78967 10.48610 -0.00529 0.00415 0.00703 41.67719 -528.81414 57.37180 -0.00631 0.00000 0.00000 0.00000 +32 +time= 496.000 (fs) Energy= -186.50969 (Hartree) Temperature= 564.810 (Given Temp.= 667.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.63739 -0.10999 -0.39828 0.02853 0.00169 0.01341 -532.01658 49.39607 -16.80696 0.01269 0.00000 0.00000 0.00000 + C 0.93068 -0.19237 -0.17815 0.07509 0.01732 -0.03370 -1075.81088 -752.70034 -156.27956 0.00105 0.00000 0.00000 0.00000 + C 7.40074 1.07857 -0.35457 -0.03779 0.03885 0.00305 435.77573 149.31381 89.00948 -0.01188 0.00000 0.00000 0.00000 + C 0.27409 1.02836 -0.34320 0.00128 0.01876 0.02295 -625.41731 -285.43657 993.81530 0.01939 0.00000 0.00000 0.00000 + C 1.82794 0.16360 10.50556 0.06360 -0.02162 -0.00004 -206.61713 114.36928 229.13433 0.00291 0.00000 0.00000 0.00000 + C 4.72789 0.09553 10.22634 -0.04033 -0.01409 -0.01381 -319.88381 191.23041 -530.13824 0.00568 0.00000 0.00000 0.00000 + C 2.58003 1.37308 10.34225 -0.01791 -0.00801 0.01937 560.36504 -452.02708 -740.12648 -0.00179 0.00000 0.00000 0.00000 + C 3.99920 1.31221 10.19456 -0.00945 -0.00691 0.00709 1648.36184 -756.22167 1613.97171 0.00453 0.00000 0.00000 0.00000 + C 6.68934 2.37861 -0.31320 -0.04715 -0.05299 -0.01066 644.02265 -785.96175 -745.97586 -0.01598 0.00000 0.00000 0.00000 + C 1.00002 2.25124 -0.31750 -0.06430 0.04826 0.00902 -480.59575 -61.74902 -378.20963 -0.00833 0.00000 0.00000 0.00000 + C 7.32987 3.57824 -0.21172 0.03766 0.00711 -0.01299 59.47947 846.50744 -119.67068 0.01721 0.00000 0.00000 0.00000 + C 0.25711 3.53290 -0.16422 -0.00911 -0.03779 -0.01330 -309.24361 299.77879 -685.41718 -0.01398 0.00000 0.00000 0.00000 + C 1.86655 2.58981 10.54975 0.02365 0.01604 -0.02237 401.13891 646.67270 -303.99510 -0.00457 0.00000 0.00000 0.00000 + C 4.69834 2.51176 10.13395 -0.01546 0.05177 0.01068 -11.09155 -698.90944 1704.03586 0.01220 0.00000 0.00000 0.00000 + C 2.62305 3.85374 10.51712 -0.05822 -0.02519 -0.02339 -61.02282 602.55067 -875.22368 -0.01010 0.00000 0.00000 0.00000 + C 3.97631 3.76288 10.18775 0.02861 0.02268 0.02218 206.31358 204.45885 265.65008 -0.00939 0.00000 0.00000 0.00000 + C 2.44240 -0.12651 -0.38807 -0.06147 0.02739 0.01755 17.63884 970.44219 -510.08346 -0.00916 0.00000 0.00000 0.00000 + C 5.26040 -0.07891 -0.51298 -0.04149 0.00620 0.00376 -512.61190 -968.00189 497.27699 -0.00678 0.00000 0.00000 0.00000 + C 3.08043 1.16363 -0.39336 0.03638 -0.04909 -0.02599 -871.69622 122.01486 17.55179 0.00034 0.00000 0.00000 0.00000 + C 4.53216 1.16889 -0.53346 -0.01899 -0.01446 0.01804 -189.57883 707.10035 -568.93879 -0.01378 0.00000 0.00000 0.00000 + C 6.10462 0.14525 10.26412 0.05758 -0.00658 0.01520 566.08716 696.59368 209.48359 0.00795 0.00000 0.00000 0.00000 + C 0.44559 0.10743 10.59273 -0.01543 -0.00685 -0.01864 304.10259 -1190.90020 -876.36550 0.00606 0.00000 0.00000 0.00000 + C 6.84969 1.37663 10.38560 -0.03903 -0.00067 -0.01951 642.13258 776.80611 828.53313 -0.01159 0.00000 0.00000 0.00000 + C -0.26376 1.31265 10.46171 -0.00335 0.03240 0.00988 379.11415 382.12703 -580.06338 0.00463 0.00000 0.00000 0.00000 + C 2.34821 2.33406 -0.43086 0.05823 0.03404 0.00678 565.69047 430.84376 526.77997 0.01335 0.00000 0.00000 0.00000 + C 5.19851 2.40125 -0.42422 0.06355 -0.02945 -0.00814 -779.37496 -557.56147 450.17266 0.00608 0.00000 0.00000 0.00000 + C 3.12126 3.60925 -0.49378 -0.01858 -0.03740 0.00857 -1245.42249 -991.16497 3.43483 -0.00202 0.00000 0.00000 0.00000 + C 4.52976 3.60492 -0.50143 -0.00186 0.02150 0.00136 514.08874 536.95525 -297.71074 0.01180 0.00000 0.00000 0.00000 + C 6.08282 2.63139 10.26069 0.06241 -0.04462 0.00547 810.12571 126.55577 -674.32575 -0.00181 0.00000 0.00000 0.00000 + C 0.44453 2.56116 10.49243 0.00683 -0.00585 0.01066 -934.22149 433.98989 269.37690 0.00148 0.00000 0.00000 0.00000 + C 6.85793 3.82476 10.35746 -0.03643 0.00803 -0.00885 378.76180 -248.67840 270.98998 -0.00616 0.00000 0.00000 0.00000 + C -0.25309 3.78428 10.48700 -0.00735 0.00951 0.00646 21.40609 -538.39412 90.11438 -0.00004 0.00000 0.00000 0.00000 +32 +time= 497.000 (fs) Energy= -186.51342 (Hartree) Temperature= 656.824 (Given Temp.= 667.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.63300 -0.10940 -0.39789 0.02984 0.00301 0.01390 -438.82472 59.17086 39.21996 0.01069 0.00000 0.00000 0.00000 + C 0.92254 -0.19956 -0.18122 0.08248 0.03112 -0.03289 -813.59053 -718.67963 -307.47929 0.00203 0.00000 0.00000 0.00000 + C 7.40373 1.08179 -0.35350 -0.04756 0.03280 0.00250 298.34222 321.98388 106.59231 -0.00646 0.00000 0.00000 0.00000 + C 0.26756 1.02615 -0.33177 0.01000 0.02018 0.01960 -652.76267 -220.82357 1143.29286 0.02135 0.00000 0.00000 0.00000 + C 1.82846 0.16389 10.50797 0.06358 -0.02125 -0.00405 52.45038 28.63851 240.96904 0.00712 0.00000 0.00000 0.00000 + C 4.72282 0.09695 10.22018 -0.01763 -0.02159 -0.00960 -507.75629 141.46071 -616.55254 0.00859 0.00000 0.00000 0.00000 + C 2.58517 1.36799 10.33529 -0.01846 0.00063 0.02360 513.80691 -509.73560 -696.76952 -0.00868 0.00000 0.00000 0.00000 + C 4.01615 1.30396 10.21185 -0.02930 0.00213 0.00346 1694.74609 -825.18192 1728.67960 0.01188 0.00000 0.00000 0.00000 + C 6.69412 2.36809 -0.32151 -0.04759 -0.03493 -0.00686 477.78695 -1052.00083 -830.35344 -0.01992 0.00000 0.00000 0.00000 + C 0.99223 2.25264 -0.32110 -0.05155 0.04620 0.01002 -778.57906 139.79433 -359.77897 -0.01589 0.00000 0.00000 0.00000 + C 7.33209 3.58745 -0.21353 0.02765 -0.00947 -0.01479 222.42092 921.08501 -181.05617 0.01468 0.00000 0.00000 0.00000 + C 0.25347 3.53445 -0.17200 -0.01001 -0.04379 -0.01213 -364.07088 155.16502 -777.80106 -0.00708 0.00000 0.00000 0.00000 + C 1.87177 2.59730 10.54560 0.01791 0.00719 -0.02348 522.56848 748.63962 -414.85186 -0.01039 0.00000 0.00000 0.00000 + C 4.69756 2.50660 10.15233 -0.00399 0.05929 0.00777 -77.22857 -515.90185 1838.70200 0.00772 0.00000 0.00000 0.00000 + C 2.61994 3.85902 10.50692 -0.05183 -0.02893 -0.02057 -311.21587 527.26975 -1020.39392 -0.00441 0.00000 0.00000 0.00000 + C 3.97970 3.76599 10.19149 0.02465 0.01693 0.02153 338.54346 311.39530 373.68399 -0.01250 0.00000 0.00000 0.00000 + C 2.43998 -0.11514 -0.39269 -0.06485 0.00661 0.01794 -242.22477 1137.57057 -462.38548 -0.01248 0.00000 0.00000 0.00000 + C 5.25324 -0.08883 -0.50759 -0.03460 0.02253 0.00106 -715.48425 -992.46007 539.30933 -0.00512 0.00000 0.00000 0.00000 + C 3.07280 1.16283 -0.39428 0.04543 -0.04417 -0.02638 -762.99498 -79.86623 -91.80464 0.00325 0.00000 0.00000 0.00000 + C 4.52936 1.17572 -0.53869 -0.02359 -0.02860 0.02032 -280.07300 682.85062 -522.25685 -0.01469 0.00000 0.00000 0.00000 + C 6.11302 0.15230 10.26697 0.04736 -0.01271 0.01479 840.11959 705.19979 284.94156 0.00016 0.00000 0.00000 0.00000 + C 0.44814 0.09460 10.58272 -0.01914 0.00965 -0.01680 254.63126 -1282.43165 -1001.41531 0.00168 0.00000 0.00000 0.00000 + C 6.85479 1.38478 10.39349 -0.03833 -0.00713 -0.02282 510.25315 814.68238 789.18488 -0.00663 0.00000 0.00000 0.00000 + C -0.25991 1.31805 10.45602 -0.00164 0.02084 0.01241 384.83387 539.63061 -568.58128 0.00207 0.00000 0.00000 0.00000 + C 2.35664 2.34004 -0.42503 0.03373 0.02741 0.00634 842.44819 597.87914 583.16494 0.01644 0.00000 0.00000 0.00000 + C 5.19300 2.39413 -0.41983 0.07098 -0.01839 -0.01052 -550.57941 -711.74379 439.25164 0.00744 0.00000 0.00000 0.00000 + C 3.10737 3.59724 -0.49338 -0.00145 -0.01483 0.00800 -1389.51474 -1201.81755 39.97027 -0.00540 0.00000 0.00000 0.00000 + C 4.53509 3.61148 -0.50451 -0.01895 0.00423 0.00372 533.19077 656.33308 -307.55531 0.01116 0.00000 0.00000 0.00000 + C 6.09399 2.63083 10.25382 0.04914 -0.04234 0.00961 1117.45792 -56.13799 -686.49324 -0.00114 0.00000 0.00000 0.00000 + C 0.43499 2.56548 10.49572 0.02496 -0.01314 0.00910 -954.17797 431.92529 328.70542 0.00376 0.00000 0.00000 0.00000 + C 6.86037 3.82248 10.35994 -0.03748 0.01510 -0.01039 244.09800 -227.62753 247.63142 -0.00599 0.00000 0.00000 0.00000 + C -0.25318 3.77902 10.48822 -0.01005 0.01532 0.00563 -8.62047 -526.26627 122.22963 0.00677 0.00000 0.00000 0.00000 +32 +time= 498.000 (fs) Energy= -186.51411 (Hartree) Temperature= 744.721 (Given Temp.= 667.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62965 -0.10865 -0.39689 0.02875 0.00396 0.01402 -335.25859 75.04932 100.27139 0.00760 0.00000 0.00000 0.00000 + C 0.91748 -0.20580 -0.18586 0.08574 0.04369 -0.03136 -506.38724 -624.41805 -463.21934 0.00230 0.00000 0.00000 0.00000 + C 7.40485 1.08657 -0.35228 -0.05472 0.02420 0.00211 112.27911 478.14057 122.80409 -0.00002 0.00000 0.00000 0.00000 + C 0.26112 1.02468 -0.31890 0.01817 0.02142 0.01575 -644.63180 -146.79869 1286.61652 0.02226 0.00000 0.00000 0.00000 + C 1.83171 0.16329 10.51033 0.05856 -0.02033 -0.00791 325.05887 -60.00202 236.47268 0.01106 0.00000 0.00000 0.00000 + C 4.71672 0.09752 10.21328 0.00757 -0.02867 -0.00503 -609.22542 57.30807 -689.73876 0.01151 0.00000 0.00000 0.00000 + C 2.58980 1.36265 10.32895 -0.01726 0.00898 0.02756 462.53243 -533.87018 -633.31316 -0.01541 0.00000 0.00000 0.00000 + C 4.03274 1.29536 10.23019 -0.04894 0.01397 -0.00016 1659.64581 -859.54723 1834.30334 0.01885 0.00000 0.00000 0.00000 + C 6.69713 2.35554 -0.33054 -0.04696 -0.01423 -0.00269 301.04087 -1255.58052 -903.14486 -0.02286 0.00000 0.00000 0.00000 + C 0.98185 2.25607 -0.32446 -0.03559 0.04215 0.01107 -1038.25610 343.22165 -336.20138 -0.02289 0.00000 0.00000 0.00000 + C 7.33561 3.59674 -0.21606 0.01612 -0.02604 -0.01658 351.47604 929.39546 -253.33086 0.01161 0.00000 0.00000 0.00000 + C 0.24921 3.53422 -0.18070 -0.00921 -0.04593 -0.01092 -425.65571 -22.48847 -870.21586 0.00036 0.00000 0.00000 0.00000 + C 1.87803 2.60549 10.54023 0.01069 -0.00262 -0.02404 626.11479 818.53980 -536.32440 -0.01561 0.00000 0.00000 0.00000 + C 4.69658 2.50369 10.17202 0.00858 0.06379 0.00444 -98.16763 -291.43647 1968.41339 0.00236 0.00000 0.00000 0.00000 + C 2.61446 3.86334 10.49530 -0.04126 -0.03199 -0.01779 -547.49614 432.26775 -1161.38670 0.00142 0.00000 0.00000 0.00000 + C 3.98431 3.76999 10.19633 0.01818 0.01036 0.02080 461.00366 399.63287 484.72209 -0.01506 0.00000 0.00000 0.00000 + C 2.43468 -0.10288 -0.39680 -0.06606 -0.01593 0.01778 -530.12380 1225.47558 -410.58639 -0.01547 0.00000 0.00000 0.00000 + C 5.24424 -0.09832 -0.50187 -0.02402 0.03905 -0.00141 -899.90749 -949.08196 572.18346 -0.00297 0.00000 0.00000 0.00000 + C 3.06670 1.16011 -0.39637 0.05157 -0.03545 -0.02611 -610.33567 -271.47042 -208.57820 0.00593 0.00000 0.00000 0.00000 + C 4.52541 1.18169 -0.54332 -0.02672 -0.04202 0.02217 -394.87322 597.45145 -463.53092 -0.01459 0.00000 0.00000 0.00000 + C 6.12387 0.15919 10.27060 0.03353 -0.01905 0.01359 1085.34206 688.40443 362.68347 -0.00785 0.00000 0.00000 0.00000 + C 0.45001 0.08151 10.57146 -0.02009 0.02645 -0.01454 186.85190 -1308.96869 -1125.38175 -0.00312 0.00000 0.00000 0.00000 + C 6.85854 1.39305 10.40083 -0.03424 -0.01428 -0.02557 374.49511 827.29984 733.86859 -0.00099 0.00000 0.00000 0.00000 + C -0.25593 1.32461 10.45056 -0.00090 0.00837 0.01467 398.16410 656.48558 -545.85700 -0.00061 0.00000 0.00000 0.00000 + C 2.36694 2.34750 -0.41862 0.00649 0.01590 0.00582 1029.95133 745.67329 640.73296 0.01867 0.00000 0.00000 0.00000 + C 5.19022 2.38586 -0.41565 0.07471 -0.00576 -0.01299 -278.33878 -827.21259 417.74032 0.00765 0.00000 0.00000 0.00000 + C 3.09268 3.58396 -0.49262 0.01642 0.01132 0.00719 -1468.75516 -1327.95698 76.03659 -0.00773 0.00000 0.00000 0.00000 + C 4.53990 3.61857 -0.50759 -0.03473 -0.01643 0.00617 480.86087 708.81098 -307.95131 0.01016 0.00000 0.00000 0.00000 + C 6.10784 2.62844 10.24700 0.03159 -0.03774 0.01358 1384.81435 -238.75090 -681.84764 -0.00053 0.00000 0.00000 0.00000 + C 0.42600 2.56947 10.49956 0.04241 -0.01958 0.00729 -898.44874 398.91697 384.62089 0.00586 0.00000 0.00000 0.00000 + C 6.86135 3.82073 10.36210 -0.03558 0.02118 -0.01144 97.92513 -175.53481 216.58984 -0.00550 0.00000 0.00000 0.00000 + C -0.25370 3.77413 10.48975 -0.01306 0.02109 0.00460 -51.69494 -488.95561 152.54890 0.01363 0.00000 0.00000 0.00000 +32 +time= 499.000 (fs) Energy= -186.51064 (Hartree) Temperature= 815.039 (Given Temp.= 666.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62734 -0.10769 -0.39524 0.02545 0.00435 0.01379 -230.67462 95.77067 164.92921 0.00352 0.00000 0.00000 0.00000 + C 0.91579 -0.21051 -0.19206 0.08417 0.05336 -0.02909 -168.93349 -471.48601 -620.32225 0.00183 0.00000 0.00000 0.00000 + C 7.40371 1.09263 -0.35089 -0.05786 0.01310 0.00192 -113.98534 605.67210 138.10950 0.00698 0.00000 0.00000 0.00000 + C 0.25511 1.02404 -0.30470 0.02469 0.02258 0.01135 -601.00498 -63.53049 1420.27143 0.02178 0.00000 0.00000 0.00000 + C 1.83762 0.16180 10.51249 0.04873 -0.01869 -0.01160 590.37245 -149.32702 215.18083 0.01444 0.00000 0.00000 0.00000 + C 4.71064 0.09691 10.20581 0.03244 -0.03399 -0.00023 -608.73394 -61.29384 -746.91566 0.01443 0.00000 0.00000 0.00000 + C 2.59393 1.35741 10.32346 -0.01455 0.01661 0.03119 413.35935 -523.48273 -549.32318 -0.02157 0.00000 0.00000 0.00000 + C 4.04813 1.28691 10.24948 -0.06650 0.02767 -0.00379 1538.27800 -844.93613 1928.90583 0.02475 0.00000 0.00000 0.00000 + C 6.69830 2.34173 -0.34015 -0.04613 0.00767 0.00147 117.53017 -1381.13981 -961.48936 -0.02438 0.00000 0.00000 0.00000 + C 0.96942 2.26147 -0.32753 -0.01844 0.03585 0.01222 -1243.11202 539.87018 -306.72900 -0.02865 0.00000 0.00000 0.00000 + C 7.33999 3.60541 -0.21943 0.00395 -0.04082 -0.01828 438.14821 867.22182 -336.83759 0.00838 0.00000 0.00000 0.00000 + C 0.24435 3.53204 -0.19032 -0.00626 -0.04305 -0.00959 -486.78687 -218.47316 -961.74862 0.00770 0.00000 0.00000 0.00000 + C 1.88507 2.61399 10.53357 0.00230 -0.01311 -0.02391 704.00689 849.94973 -666.16568 -0.01992 0.00000 0.00000 0.00000 + C 4.69591 2.50333 10.19291 0.02063 0.06451 0.00078 -66.83365 -35.96619 2089.47084 -0.00354 0.00000 0.00000 0.00000 + C 2.60695 3.86653 10.48233 -0.02700 -0.03415 -0.01494 -750.92561 319.06314 -1297.19303 0.00719 0.00000 0.00000 0.00000 + C 3.98993 3.77463 10.20232 0.00996 0.00302 0.01981 562.12212 464.34600 598.14481 -0.01695 0.00000 0.00000 0.00000 + C 2.42630 -0.09067 -0.40036 -0.06493 -0.03794 0.01710 -837.83170 1221.56385 -356.49267 -0.01782 0.00000 0.00000 0.00000 + C 5.23376 -0.10665 -0.49591 -0.01085 0.05451 -0.00360 -1048.52428 -832.73533 595.92793 -0.00043 0.00000 0.00000 0.00000 + C 3.06246 1.15575 -0.39967 0.05421 -0.02362 -0.02517 -423.25591 -435.94435 -330.18013 0.00790 0.00000 0.00000 0.00000 + C 4.52012 1.18620 -0.54726 -0.02768 -0.05333 0.02361 -528.70508 450.24030 -393.57796 -0.01359 0.00000 0.00000 0.00000 + C 6.13671 0.16562 10.27499 0.01762 -0.02529 0.01162 1283.97681 643.38873 439.18386 -0.01551 0.00000 0.00000 0.00000 + C 0.45112 0.06887 10.55901 -0.01811 0.04254 -0.01184 111.38052 -1264.73760 -1245.54157 -0.00807 0.00000 0.00000 0.00000 + C 6.86103 1.40115 10.40746 -0.02689 -0.02210 -0.02760 248.75201 809.73580 663.50651 0.00496 0.00000 0.00000 0.00000 + C -0.25178 1.33187 10.44545 -0.00113 -0.00425 0.01660 415.05830 726.12251 -511.97679 -0.00321 0.00000 0.00000 0.00000 + C 2.37805 2.35602 -0.41163 -0.02098 -0.00064 0.00517 1111.00715 851.88643 698.69079 0.02024 0.00000 0.00000 0.00000 + C 5.19046 2.37692 -0.41181 0.07435 0.00677 -0.01561 24.14783 -894.59402 384.32072 0.00649 0.00000 0.00000 0.00000 + C 3.07792 3.57047 -0.49151 0.03442 0.03945 0.00604 -1475.34681 -1348.88885 110.49319 -0.00862 0.00000 0.00000 0.00000 + C 4.54349 3.62533 -0.51057 -0.04802 -0.03834 0.00857 358.57261 675.94296 -297.77687 0.00867 0.00000 0.00000 0.00000 + C 6.12375 2.62433 10.24041 0.01112 -0.03045 0.01735 1590.78511 -411.20675 -659.66741 0.00012 0.00000 0.00000 0.00000 + C 0.41835 2.57283 10.50392 0.05793 -0.02444 0.00521 -765.20174 336.61287 435.52715 0.00763 0.00000 0.00000 0.00000 + C 6.86087 3.81978 10.36389 -0.03091 0.02580 -0.01205 -47.88254 -94.76852 179.29608 -0.00472 0.00000 0.00000 0.00000 + C -0.25479 3.76988 10.49155 -0.01584 0.02631 0.00340 -109.75894 -424.87628 179.97910 0.01998 0.00000 0.00000 0.00000 +32 +time= 500.000 (fs) Energy= -186.50335 (Hartree) Temperature= 861.654 (Given Temp.= 666.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62600 -0.10650 -0.39292 0.02038 0.00405 0.01319 -134.45301 119.04947 231.74024 -0.00127 0.00000 0.00000 0.00000 + C 0.91758 -0.21321 -0.19981 0.07720 0.05902 -0.02606 179.33551 -269.10728 -775.00156 0.00079 0.00000 0.00000 0.00000 + C 7.40006 1.09955 -0.34936 -0.05593 -0.00025 0.00213 -365.00417 691.84698 153.26631 0.01409 0.00000 0.00000 0.00000 + C 0.24984 1.02433 -0.28929 0.02858 0.02379 0.00639 -526.74518 28.98575 1540.21988 0.01968 0.00000 0.00000 0.00000 + C 1.84588 0.15944 10.51426 0.03486 -0.01608 -0.01511 826.81723 -236.08223 176.90129 0.01704 0.00000 0.00000 0.00000 + C 4.70562 0.09482 10.19795 0.05436 -0.03586 0.00465 -501.97633 -208.45809 -785.64723 0.01706 0.00000 0.00000 0.00000 + C 2.59766 1.35262 10.31901 -0.01076 0.02314 0.03439 372.60805 -479.52394 -444.87471 -0.02674 0.00000 0.00000 0.00000 + C 4.06147 1.27921 10.26958 -0.08018 0.04151 -0.00750 1334.19207 -770.37468 2010.42649 0.02888 0.00000 0.00000 0.00000 + C 6.69758 2.32754 -0.35019 -0.04549 0.02956 0.00548 -72.04908 -1418.48239 -1003.89181 -0.02418 0.00000 0.00000 0.00000 + C 0.95558 2.26866 -0.33023 -0.00156 0.02715 0.01358 -1384.12387 719.18159 -270.40939 -0.03254 0.00000 0.00000 0.00000 + C 7.34476 3.61279 -0.22374 -0.00826 -0.05253 -0.01966 477.05035 738.06109 -431.33756 0.00515 0.00000 0.00000 0.00000 + C 0.23897 3.52792 -0.20083 -0.00127 -0.03461 -0.00815 -537.91928 -412.00250 -1051.03353 0.01442 0.00000 0.00000 0.00000 + C 1.89257 2.62236 10.52556 -0.00686 -0.02403 -0.02308 749.38903 837.37656 -801.22196 -0.02311 0.00000 0.00000 0.00000 + C 4.69609 2.50569 10.21490 0.03090 0.06102 -0.00310 17.24612 235.67381 2198.45216 -0.00950 0.00000 0.00000 0.00000 + C 2.59792 3.86843 10.46807 -0.00989 -0.03531 -0.01199 -903.33622 190.46047 -1426.11656 0.01273 0.00000 0.00000 0.00000 + C 3.99626 3.77964 10.20944 0.00092 -0.00482 0.01843 632.80608 500.65329 712.38377 -0.01800 0.00000 0.00000 0.00000 + C 2.41474 -0.07944 -0.40338 -0.06076 -0.05716 0.01588 -1155.45521 1122.51214 -302.03849 -0.01921 0.00000 0.00000 0.00000 + C 5.22228 -0.11309 -0.48980 0.00318 0.06713 -0.00547 -1147.55216 -643.76703 610.80150 0.00227 0.00000 0.00000 0.00000 + C 3.06031 1.15017 -0.40421 0.05290 -0.01002 -0.02342 -214.86062 -558.11729 -453.55954 0.00888 0.00000 0.00000 0.00000 + C 4.51339 1.18867 -0.55039 -0.02576 -0.06125 0.02477 -672.78611 246.97022 -313.36649 -0.01183 0.00000 0.00000 0.00000 + C 6.15095 0.17131 10.28010 0.00096 -0.03106 0.00898 1423.60276 568.75579 510.65960 -0.02217 0.00000 0.00000 0.00000 + C 0.45152 0.05738 10.54542 -0.01369 0.05700 -0.00865 40.26325 -1148.35826 -1358.73307 -0.01286 0.00000 0.00000 0.00000 + C 6.86250 1.40872 10.41326 -0.01677 -0.03051 -0.02880 147.36968 757.00939 580.09817 0.01086 0.00000 0.00000 0.00000 + C -0.24747 1.33932 10.44077 -0.00218 -0.01627 0.01811 431.26917 744.84394 -467.49800 -0.00558 0.00000 0.00000 0.00000 + C 2.38883 2.36494 -0.40407 -0.04647 -0.02118 0.00425 1078.29493 892.28574 755.96668 0.02113 0.00000 0.00000 0.00000 + C 5.19386 2.36780 -0.40843 0.06937 0.01757 -0.01835 340.54274 -911.11569 337.61025 0.00404 0.00000 0.00000 0.00000 + C 3.06388 3.55797 -0.49010 0.05160 0.06730 0.00457 -1404.04802 -1249.85520 141.67787 -0.00800 0.00000 0.00000 0.00000 + C 4.54522 3.63080 -0.51333 -0.05766 -0.05871 0.01077 173.14879 547.59839 -276.48760 0.00659 0.00000 0.00000 0.00000 + C 6.14093 2.61872 10.23421 -0.01082 -0.02027 0.02085 1718.41072 -561.06753 -619.46018 0.00082 0.00000 0.00000 0.00000 + C 0.41277 2.57533 10.50872 0.07046 -0.02702 0.00287 -558.29835 250.06215 479.63891 0.00889 0.00000 0.00000 0.00000 + C 6.85906 3.81988 10.36527 -0.02387 0.02840 -0.01217 -181.30945 9.81856 137.31022 -0.00359 0.00000 0.00000 0.00000 + C -0.25662 3.76653 10.49358 -0.01760 0.03024 0.00213 -182.42938 -334.83322 203.52437 0.02527 0.00000 0.00000 0.00000 +32 +time= 501.000 (fs) Energy= -186.49386 (Hartree) Temperature= 888.096 (Given Temp.= 666.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62545 -0.10508 -0.38993 0.01408 0.00306 0.01229 -54.69196 141.99533 298.91955 -0.00626 0.00000 0.00000 0.00000 + C 0.92273 -0.21353 -0.20904 0.06456 0.06030 -0.02229 515.05043 -32.22804 -923.14241 -0.00046 0.00000 0.00000 0.00000 + C 7.39386 1.10679 -0.34766 -0.04855 -0.01525 0.00282 -619.67875 724.49963 169.75492 0.02080 0.00000 0.00000 0.00000 + C 0.24553 1.02565 -0.27287 0.02933 0.02508 0.00079 -431.37182 131.16863 1642.37575 0.01578 0.00000 0.00000 0.00000 + C 1.85603 0.15628 10.51547 0.01830 -0.01244 -0.01849 1014.77248 -315.67147 121.53337 0.01873 0.00000 0.00000 0.00000 + C 4.70266 0.09112 10.18991 0.07104 -0.03255 0.00966 -296.20511 -370.48481 -804.24120 0.01887 0.00000 0.00000 0.00000 + C 2.60111 1.34857 10.31580 -0.00632 0.02823 0.03707 345.21395 -404.88690 -320.89808 -0.03048 0.00000 0.00000 0.00000 + C 4.07207 1.27289 10.29035 -0.08835 0.05319 -0.01146 1059.63488 -632.12686 2076.67700 0.03071 0.00000 0.00000 0.00000 + C 6.69490 2.31392 -0.36049 -0.04492 0.05050 0.00911 -268.20586 -1362.41537 -1029.61116 -0.02217 0.00000 0.00000 0.00000 + C 0.94100 2.27735 -0.33249 0.01435 0.01587 0.01501 -1458.16103 869.23875 -226.05870 -0.03414 0.00000 0.00000 0.00000 + C 7.34941 3.61831 -0.22910 -0.01987 -0.06057 -0.02068 465.34395 551.55550 -535.59949 0.00191 0.00000 0.00000 0.00000 + C 0.23327 3.52213 -0.21220 0.00514 -0.02081 -0.00660 -569.49015 -578.67906 -1136.78319 0.02018 0.00000 0.00000 0.00000 + C 1.90014 2.63012 10.51618 -0.01633 -0.03507 -0.02154 756.88367 776.43064 -938.00920 -0.02503 0.00000 0.00000 0.00000 + C 4.69758 2.51074 10.23782 0.03850 0.05342 -0.00710 148.99182 505.59098 2292.50718 -0.01499 0.00000 0.00000 0.00000 + C 2.58803 3.86894 10.45260 0.00884 -0.03525 -0.00876 -989.24143 50.22317 -1546.40613 0.01786 0.00000 0.00000 0.00000 + C 4.00293 3.78468 10.21769 -0.00799 -0.01276 0.01658 667.55733 504.64366 825.16949 -0.01803 0.00000 0.00000 0.00000 + C 2.40005 -0.07009 -0.40588 -0.05240 -0.07157 0.01412 -1469.09419 935.16276 -249.50025 -0.01939 0.00000 0.00000 0.00000 + C 5.21038 -0.11699 -0.48363 0.01617 0.07470 -0.00705 -1190.01772 -390.83892 617.44141 0.00479 0.00000 0.00000 0.00000 + C 3.06030 1.14389 -0.40995 0.04722 0.00355 -0.02078 -1.27055 -627.75600 -574.83073 0.00884 0.00000 0.00000 0.00000 + C 4.50525 1.18866 -0.55263 -0.02035 -0.06485 0.02569 -814.65239 -0.39457 -223.71732 -0.00943 0.00000 0.00000 0.00000 + C 6.16592 0.17596 10.28583 -0.01551 -0.03591 0.00583 1497.05268 464.92706 573.57991 -0.02723 0.00000 0.00000 0.00000 + C 0.45136 0.04775 10.53080 -0.00766 0.06890 -0.00504 -15.73878 -962.90187 -1461.58039 -0.01719 0.00000 0.00000 0.00000 + C 6.86334 1.41537 10.41813 -0.00469 -0.03928 -0.02914 83.54743 664.68261 486.42116 0.01638 0.00000 0.00000 0.00000 + C -0.24304 1.34644 10.43663 -0.00361 -0.02705 0.01917 443.07305 712.23693 -413.58182 -0.00751 0.00000 0.00000 0.00000 + C 2.39817 2.37340 -0.39597 -0.06800 -0.04323 0.00303 934.07171 846.07303 810.81368 0.02126 0.00000 0.00000 0.00000 + C 5.20037 2.35899 -0.40567 0.05933 0.02548 -0.02126 650.96439 -881.09594 276.34502 0.00059 0.00000 0.00000 0.00000 + C 3.05135 3.54771 -0.48842 0.06648 0.09207 0.00287 -1253.94538 -1025.71888 167.94559 -0.00614 0.00000 0.00000 0.00000 + C 4.54459 3.63406 -0.51577 -0.06259 -0.07442 0.01271 -62.59751 325.65340 -244.34494 0.00381 0.00000 0.00000 0.00000 + C 6.15850 2.61198 10.22860 -0.03271 -0.00742 0.02407 1756.36334 -674.24354 -561.31182 0.00143 0.00000 0.00000 0.00000 + C 0.40990 2.57681 10.51387 0.07897 -0.02679 0.00029 -287.09742 147.81406 515.19855 0.00945 0.00000 0.00000 0.00000 + C 6.85614 3.82118 10.36619 -0.01506 0.02852 -0.01187 -291.23296 130.60746 92.46488 -0.00202 0.00000 0.00000 0.00000 + C -0.25928 3.76430 10.49581 -0.01754 0.03237 0.00076 -265.82810 -223.06140 222.46938 0.02906 0.00000 0.00000 0.00000 +32 +time= 502.000 (fs) Energy= -186.48443 (Hartree) Temperature= 905.766 (Given Temp.= 665.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62548 -0.10346 -0.38628 0.00707 0.00135 0.01110 2.34171 161.56592 364.87529 -0.01090 0.00000 0.00000 0.00000 + C 0.93085 -0.21131 -0.21964 0.04618 0.05751 -0.01780 812.24610 221.38468 -1060.46628 -0.00144 0.00000 0.00000 0.00000 + C 7.38532 1.11373 -0.34577 -0.03630 -0.03070 0.00404 -853.97243 693.77963 189.60763 0.02659 0.00000 0.00000 0.00000 + C 0.24225 1.02808 -0.25565 0.02690 0.02629 -0.00516 -327.36994 243.38569 1722.30773 0.01010 0.00000 0.00000 0.00000 + C 1.86743 0.15245 10.51596 0.00062 -0.00782 -0.02172 1139.54637 -383.02077 48.98179 0.01942 0.00000 0.00000 0.00000 + C 4.70256 0.08586 10.18190 0.08114 -0.02316 0.01492 -9.43707 -525.49197 -800.86407 0.01927 0.00000 0.00000 0.00000 + C 2.60446 1.34553 10.31401 -0.00175 0.03160 0.03918 334.60053 -304.34481 -178.98185 -0.03255 0.00000 0.00000 0.00000 + C 4.07942 1.26852 10.31160 -0.09014 0.06066 -0.01579 735.24073 -436.55079 2125.05523 0.02995 0.00000 0.00000 0.00000 + C 6.69019 2.30180 -0.37088 -0.04359 0.06934 0.01226 -470.74671 -1212.29410 -1039.04897 -0.01842 0.00000 0.00000 0.00000 + C 0.92634 2.28712 -0.33422 0.02913 0.00221 0.01656 -1465.40063 976.89363 -173.04962 -0.03321 0.00000 0.00000 0.00000 + C 7.35344 3.62152 -0.23558 -0.03033 -0.06471 -0.02130 403.00225 321.00089 -648.03514 -0.00148 0.00000 0.00000 0.00000 + C 0.22753 3.51519 -0.22437 0.01181 -0.00272 -0.00496 -574.26891 -693.72007 -1217.67221 0.02483 0.00000 0.00000 0.00000 + C 1.90737 2.63677 10.50545 -0.02553 -0.04576 -0.01930 723.09630 664.25970 -1072.84759 -0.02557 0.00000 0.00000 0.00000 + C 4.70077 2.51829 10.26152 0.04296 0.04236 -0.01117 318.86151 755.19317 2369.37916 -0.01947 0.00000 0.00000 0.00000 + C 2.57805 3.86797 10.43605 0.02793 -0.03384 -0.00521 -997.95454 -96.57441 -1655.56042 0.02238 0.00000 0.00000 0.00000 + C 4.00958 3.78943 10.22703 -0.01581 -0.02022 0.01422 664.90034 474.17651 933.82673 -0.01694 0.00000 0.00000 0.00000 + C 2.38246 -0.06333 -0.40789 -0.03830 -0.07983 0.01166 -1759.25599 675.94410 -201.38212 -0.01813 0.00000 0.00000 0.00000 + C 5.19861 -0.11792 -0.47746 0.02642 0.07514 -0.00838 -1177.08112 -93.01805 616.44179 0.00681 0.00000 0.00000 0.00000 + C 3.06229 1.13747 -0.41685 0.03687 0.01520 -0.01734 198.47069 -641.99688 -689.54140 0.00795 0.00000 0.00000 0.00000 + C 4.49586 1.18591 -0.55388 -0.01117 -0.06369 0.02639 -938.72501 -274.80701 -125.43438 -0.00642 0.00000 0.00000 0.00000 + C 6.18093 0.17930 10.29208 -0.03108 -0.03938 0.00236 1501.26569 334.65928 625.02982 -0.03021 0.00000 0.00000 0.00000 + C 0.45088 0.04059 10.51529 -0.00105 0.07754 -0.00109 -48.86368 -716.30015 -1551.00980 -0.02079 0.00000 0.00000 0.00000 + C 6.86401 1.42066 10.42199 0.00814 -0.04781 -0.02865 67.61040 529.46277 385.83570 0.02121 0.00000 0.00000 0.00000 + C -0.23855 1.35275 10.43312 -0.00491 -0.03597 0.01975 448.46055 631.00121 -351.73854 -0.00879 0.00000 0.00000 0.00000 + C 2.40507 2.38043 -0.38735 -0.08371 -0.06286 0.00130 689.91843 702.63143 861.46149 0.02044 0.00000 0.00000 0.00000 + C 5.20970 2.35085 -0.40368 0.04394 0.03005 -0.02422 932.33984 -814.35702 199.28881 -0.00335 0.00000 0.00000 0.00000 + C 3.04103 3.54087 -0.48654 0.07710 0.11015 0.00124 -1031.12670 -684.00620 187.94881 -0.00369 0.00000 0.00000 0.00000 + C 4.54129 3.63432 -0.51779 -0.06206 -0.08283 0.01437 -330.30694 25.95728 -201.94259 0.00032 0.00000 0.00000 0.00000 + C 6.17549 2.60461 10.22374 -0.05317 0.00735 0.02696 1699.89183 -737.05493 -485.61223 0.00175 0.00000 0.00000 0.00000 + C 0.41023 2.57723 10.51927 0.08278 -0.02370 -0.00251 33.63858 41.35694 540.47552 0.00916 0.00000 0.00000 0.00000 + C 6.85246 3.82376 10.36666 -0.00518 0.02579 -0.01116 -368.52226 257.38056 46.57743 0.00010 0.00000 0.00000 0.00000 + C -0.26280 3.76334 10.49817 -0.01504 0.03236 -0.00061 -352.39990 -96.49623 236.09428 0.03107 0.00000 0.00000 0.00000 +32 +time= 503.000 (fs) Energy= -186.47699 (Hartree) Temperature= 928.617 (Given Temp.= 665.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62580 -0.10172 -0.38201 -0.00024 -0.00096 0.00963 32.34080 174.45047 427.94858 -0.01468 0.00000 0.00000 0.00000 + C 0.94129 -0.20657 -0.23147 0.02193 0.05144 -0.01264 1043.40280 474.27263 -1182.68651 -0.00165 0.00000 0.00000 0.00000 + C 7.37487 1.11968 -0.34362 -0.02067 -0.04491 0.00574 -1045.21640 594.80831 215.10262 0.03089 0.00000 0.00000 0.00000 + C 0.23997 1.03173 -0.23788 0.02178 0.02715 -0.01142 -228.17726 365.30585 1776.82150 0.00286 0.00000 0.00000 0.00000 + C 1.87935 0.14812 10.51555 -0.01651 -0.00258 -0.02484 1192.68061 -433.05015 -40.62048 0.01906 0.00000 0.00000 0.00000 + C 4.70589 0.07940 10.17417 0.08411 -0.00821 0.02075 333.07056 -646.63187 -773.29840 0.01785 0.00000 0.00000 0.00000 + C 2.60788 1.34368 10.31380 0.00244 0.03307 0.04054 342.05643 -184.25317 -21.31474 -0.03281 0.00000 0.00000 0.00000 + C 4.08329 1.26653 10.33312 -0.08542 0.06299 -0.02054 386.90825 -199.51390 2152.51375 0.02670 0.00000 0.00000 0.00000 + C 6.68344 2.29207 -0.38121 -0.04027 0.08471 0.01492 -675.79383 -972.95436 -1033.27966 -0.01321 0.00000 0.00000 0.00000 + C 0.91227 2.29742 -0.33533 0.04282 -0.01322 0.01810 -1407.22924 1029.54933 -110.73611 -0.02964 0.00000 0.00000 0.00000 + C 7.35637 3.62214 -0.24325 -0.03909 -0.06518 -0.02149 292.68987 61.75780 -766.75886 -0.00509 0.00000 0.00000 0.00000 + C 0.22203 3.50784 -0.23730 0.01740 0.01803 -0.00329 -549.79214 -735.95485 -1292.59889 0.02817 0.00000 0.00000 0.00000 + C 1.91384 2.64177 10.49343 -0.03381 -0.05539 -0.01653 647.25589 500.32398 -1201.96416 -0.02468 0.00000 0.00000 0.00000 + C 4.70591 2.52797 10.28579 0.04413 0.02871 -0.01530 514.57502 967.68405 2427.18401 -0.02261 0.00000 0.00000 0.00000 + C 2.56881 3.86553 10.41854 0.04587 -0.03098 -0.00126 -924.11151 -243.85199 -1750.92079 0.02609 0.00000 0.00000 0.00000 + C 4.01586 3.79352 10.23738 -0.02178 -0.02636 0.01132 627.58134 409.72958 1035.32320 -0.01472 0.00000 0.00000 0.00000 + C 2.36247 -0.05965 -0.40950 -0.01708 -0.08137 0.00846 -1999.07975 368.51887 -161.02131 -0.01516 0.00000 0.00000 0.00000 + C 5.18744 -0.11572 -0.47138 0.03311 0.06731 -0.00961 -1117.55305 220.42528 608.37205 0.00800 0.00000 0.00000 0.00000 + C 3.06592 1.13141 -0.42478 0.02185 0.02376 -0.01305 363.11165 -606.19502 -793.38253 0.00651 0.00000 0.00000 0.00000 + C 4.48558 1.18035 -0.55408 0.00155 -0.05799 0.02676 -1027.53514 -556.15031 -19.45858 -0.00279 0.00000 0.00000 0.00000 + C 6.19530 0.18113 10.29871 -0.04532 -0.04100 -0.00128 1436.45673 183.06044 662.69367 -0.03085 0.00000 0.00000 0.00000 + C 0.45032 0.03639 10.49905 0.00520 0.08234 0.00307 -55.47096 -420.34801 -1624.32299 -0.02344 0.00000 0.00000 0.00000 + C 6.86506 1.42417 10.42481 0.02028 -0.05501 -0.02752 105.03163 350.89356 281.84682 0.02505 0.00000 0.00000 0.00000 + C -0.23408 1.35782 10.43028 -0.00555 -0.04243 0.01984 447.60774 506.94290 -283.83771 -0.00919 0.00000 0.00000 0.00000 + C 2.40874 2.38511 -0.37830 -0.09196 -0.07572 -0.00122 366.72770 468.13984 905.12676 0.01824 0.00000 0.00000 0.00000 + C 5.22129 2.34362 -0.40262 0.02330 0.03157 -0.02702 1159.38369 -723.44492 105.77948 -0.00720 0.00000 0.00000 0.00000 + C 3.03352 3.53838 -0.48452 0.08140 0.11769 0.00010 -750.97242 -248.80050 201.54046 -0.00151 0.00000 0.00000 0.00000 + C 4.53522 3.63109 -0.51929 -0.05585 -0.08235 0.01580 -607.19191 -322.92879 -150.15208 -0.00375 0.00000 0.00000 0.00000 + C 6.19100 2.59722 10.21981 -0.07080 0.02266 0.02957 1550.53421 -738.64784 -393.20291 0.00159 0.00000 0.00000 0.00000 + C 0.41408 2.57666 10.52481 0.08152 -0.01813 -0.00552 384.98486 -56.93699 553.82405 0.00789 0.00000 0.00000 0.00000 + C 6.84839 3.82754 10.36667 0.00514 0.02008 -0.01014 -406.72102 377.79783 1.48615 0.00289 0.00000 0.00000 0.00000 + C -0.26711 3.76370 10.50061 -0.00962 0.03037 -0.00198 -431.55512 36.00196 243.99359 0.03118 0.00000 0.00000 0.00000 +32 +time= 504.000 (fs) Energy= -186.47225 (Hartree) Temperature= 966.091 (Given Temp.= 665.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62613 -0.09994 -0.37714 -0.00750 -0.00388 0.00796 32.67825 177.66091 486.48938 -0.01716 0.00000 0.00000 0.00000 + C 0.95308 -0.19946 -0.24433 -0.00810 0.04291 -0.00672 1179.58276 711.18043 -1285.41931 -0.00070 0.00000 0.00000 0.00000 + C 7.36311 1.12398 -0.34113 -0.00380 -0.05573 0.00779 -1176.08874 430.09040 248.33895 0.03326 0.00000 0.00000 0.00000 + C 0.23851 1.03668 -0.21985 0.01484 0.02731 -0.01790 -145.75778 495.15588 1802.81732 -0.00549 0.00000 0.00000 0.00000 + C 1.89108 0.14350 10.51408 -0.03157 0.00276 -0.02782 1172.83751 -462.02448 -147.14218 0.01765 0.00000 0.00000 0.00000 + C 4.71291 0.07232 10.16699 0.08012 0.01018 0.02721 702.00611 -708.29251 -718.02196 0.01445 0.00000 0.00000 0.00000 + C 2.61154 1.34316 10.31529 0.00565 0.03246 0.04113 366.64552 -52.38811 148.91420 -0.03131 0.00000 0.00000 0.00000 + C 4.08371 1.26711 10.35468 -0.07477 0.06039 -0.02565 42.54224 58.00224 2155.73898 0.02139 0.00000 0.00000 0.00000 + C 6.67470 2.28551 -0.39135 -0.03341 0.09498 0.01705 -873.97862 -656.03971 -1013.46963 -0.00699 0.00000 0.00000 0.00000 + C 0.89942 2.30759 -0.33572 0.05531 -0.02935 0.01956 -1285.24539 1016.73011 -38.97681 -0.02359 0.00000 0.00000 0.00000 + C 7.35777 3.62003 -0.25214 -0.04563 -0.06229 -0.02121 139.93931 -210.77194 -889.47523 -0.00886 0.00000 0.00000 0.00000 + C 0.21704 3.50093 -0.25091 0.02076 0.03940 -0.00166 -499.30054 -690.59311 -1360.44940 0.02987 0.00000 0.00000 0.00000 + C 1.91916 2.64464 10.48021 -0.04035 -0.06308 -0.01321 531.61691 287.41816 -1321.91826 -0.02234 0.00000 0.00000 0.00000 + C 4.71313 2.53926 10.31043 0.04214 0.01352 -0.01932 722.36435 1129.25906 2463.99743 -0.02423 0.00000 0.00000 0.00000 + C 2.56111 3.86168 10.40025 0.06129 -0.02677 0.00299 -769.06754 -384.81938 -1829.34069 0.02870 0.00000 0.00000 0.00000 + C 4.02148 3.79668 10.24865 -0.02520 -0.03034 0.00794 561.88582 315.55045 1126.34527 -0.01153 0.00000 0.00000 0.00000 + C 2.34092 -0.05924 -0.41082 0.01218 -0.07650 0.00443 -2154.65136 40.44303 -132.03055 -0.01025 0.00000 0.00000 0.00000 + C 5.17719 -0.11058 -0.46545 0.03632 0.05149 -0.01080 -1024.46285 513.71184 593.21444 0.00825 0.00000 0.00000 0.00000 + C 3.07062 1.12610 -0.43360 0.00268 0.02880 -0.00803 470.52114 -531.21902 -881.61125 0.00474 0.00000 0.00000 0.00000 + C 4.47494 1.17211 -0.55315 0.01695 -0.04838 0.02673 -1063.88292 -824.16569 92.70333 0.00136 0.00000 0.00000 0.00000 + C 6.20835 0.18131 10.30556 -0.05771 -0.04039 -0.00490 1305.16739 17.64001 684.98300 -0.02908 0.00000 0.00000 0.00000 + C 0.44996 0.03548 10.48226 0.01044 0.08288 0.00733 -35.81667 -90.36709 -1679.18891 -0.02495 0.00000 0.00000 0.00000 + C 6.86701 1.42550 10.42658 0.03023 -0.05966 -0.02611 195.05283 133.35103 177.46365 0.02755 0.00000 0.00000 0.00000 + C -0.22965 1.36131 10.42816 -0.00519 -0.04596 0.01947 442.91258 348.99484 -211.95343 -0.00854 0.00000 0.00000 0.00000 + C 2.40868 2.38679 -0.36892 -0.09197 -0.07865 -0.00482 -6.07720 168.09029 937.77470 0.01429 0.00000 0.00000 0.00000 + C 5.23435 2.33741 -0.40266 -0.00201 0.03083 -0.02943 1306.15253 -620.43607 -3.84647 -0.01029 0.00000 0.00000 0.00000 + C 3.02914 3.54076 -0.48242 0.07801 0.11219 -0.00015 -438.75128 237.55554 210.39765 -0.00029 0.00000 0.00000 0.00000 + C 4.52654 3.62425 -0.52019 -0.04464 -0.07320 0.01705 -868.27840 -684.02524 -89.74646 -0.00815 0.00000 0.00000 0.00000 + C 6.20416 2.59048 10.21696 -0.08429 0.03656 0.03210 1316.47667 -673.86303 -284.82458 0.00080 0.00000 0.00000 0.00000 + C 0.42153 2.57530 10.53035 0.07514 -0.01089 -0.00871 745.15329 -135.83473 553.65865 0.00565 0.00000 0.00000 0.00000 + C 6.84437 3.83232 10.36626 0.01529 0.01157 -0.00888 -402.01073 478.30510 -41.25760 0.00643 0.00000 0.00000 0.00000 + C -0.27202 3.76535 10.50307 -0.00130 0.02686 -0.00345 -490.16520 165.70081 245.83578 0.02937 0.00000 0.00000 0.00000 +32 +time= 505.000 (fs) Energy= -186.46953 (Hartree) Temperature= 1018.233 (Given Temp.= 664.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62615 -0.09826 -0.37175 -0.01440 -0.00726 0.00599 2.35312 168.22307 538.96408 -0.01820 0.00000 0.00000 0.00000 + C 0.96500 -0.19026 -0.25796 -0.04329 0.03286 -0.00014 1191.28412 919.65828 -1363.69321 0.00153 0.00000 0.00000 0.00000 + C 7.35073 1.12610 -0.33823 0.01212 -0.06113 0.00987 -1237.78617 211.90908 290.83086 0.03341 0.00000 0.00000 0.00000 + C 0.23763 1.04298 -0.20188 0.00703 0.02628 -0.02450 -88.84026 629.47609 1797.43362 -0.01427 0.00000 0.00000 0.00000 + C 1.90194 0.13882 10.51138 -0.04338 0.00751 -0.03065 1085.36853 -468.34152 -270.09481 0.01529 0.00000 0.00000 0.00000 + C 4.72358 0.06539 10.16068 0.06980 0.02902 0.03414 1066.97837 -692.92632 -631.23679 0.00918 0.00000 0.00000 0.00000 + C 2.61559 1.34398 10.31857 0.00743 0.02971 0.04087 404.71886 82.40301 328.07428 -0.02824 0.00000 0.00000 0.00000 + C 4.08100 1.27025 10.37599 -0.05927 0.05416 -0.03104 -270.94437 314.78443 2131.37517 0.01471 0.00000 0.00000 0.00000 + C 6.66421 2.28269 -0.40116 -0.02182 0.09854 0.01876 -1048.72956 -281.21251 -980.96519 -0.00026 0.00000 0.00000 0.00000 + C 0.88840 2.31691 -0.33530 0.06601 -0.04437 0.02098 -1102.04757 932.53311 41.95050 -0.01556 0.00000 0.00000 0.00000 + C 7.35730 3.61521 -0.26227 -0.04940 -0.05640 -0.02049 -46.92153 -481.52503 -1013.43391 -0.01254 0.00000 0.00000 0.00000 + C 0.21273 3.49542 -0.26511 0.02145 0.05913 -0.00014 -431.19547 -551.36248 -1420.31069 0.02955 0.00000 0.00000 0.00000 + C 1.92298 2.64497 10.46592 -0.04429 -0.06774 -0.00951 382.20526 32.70278 -1428.95145 -0.01865 0.00000 0.00000 0.00000 + C 4.72242 2.55156 10.33521 0.03717 -0.00201 -0.02293 928.06358 1230.10560 2478.30462 -0.02421 0.00000 0.00000 0.00000 + C 2.55571 3.85656 10.38137 0.07282 -0.02152 0.00733 -540.60370 -512.62702 -1887.81526 0.02992 0.00000 0.00000 0.00000 + C 4.02625 3.79868 10.26068 -0.02566 -0.03130 0.00422 477.49546 199.94212 1203.58276 -0.00768 0.00000 0.00000 0.00000 + C 2.31905 -0.06205 -0.41201 0.04888 -0.06630 -0.00034 -2187.03559 -280.41505 -118.48905 -0.00336 0.00000 0.00000 0.00000 + C 5.16808 -0.10308 -0.45974 0.03708 0.02937 -0.01185 -911.16789 750.69506 570.76244 0.00768 0.00000 0.00000 0.00000 + C 3.07562 1.12179 -0.44310 -0.01926 0.03073 -0.00250 500.09606 -430.47242 -949.72396 0.00265 0.00000 0.00000 0.00000 + C 4.46461 1.16151 -0.55106 0.03341 -0.03565 0.02615 -1033.74773 -1060.09078 208.97183 0.00586 0.00000 0.00000 0.00000 + C 6.21948 0.17979 10.31247 -0.06774 -0.03724 -0.00834 1112.65850 -151.90268 690.95478 -0.02501 0.00000 0.00000 0.00000 + C 0.45003 0.03804 10.46512 0.01433 0.07907 0.01169 6.79946 255.45226 -1713.52932 -0.02522 0.00000 0.00000 0.00000 + C 6.87031 1.42437 10.42732 0.03663 -0.06046 -0.02468 330.05769 -112.95259 74.31499 0.02832 0.00000 0.00000 0.00000 + C -0.22527 1.36300 10.42678 -0.00371 -0.04622 0.01867 438.25453 168.82594 -138.13835 -0.00670 0.00000 0.00000 0.00000 + C 2.40474 2.38522 -0.35938 -0.08413 -0.07121 -0.00951 -393.93726 -156.86762 953.90075 0.00853 0.00000 0.00000 0.00000 + C 5.24784 2.33227 -0.40394 -0.03087 0.02876 -0.03114 1348.44502 -514.59070 -128.04835 -0.01210 0.00000 0.00000 0.00000 + C 3.02787 3.54796 -0.48024 0.06697 0.09373 0.00070 -126.97875 719.62678 217.92814 -0.00035 0.00000 0.00000 0.00000 + C 4.51563 3.61406 -0.52041 -0.02970 -0.05704 0.01802 -1090.16791 -1019.13068 -21.36940 -0.01258 0.00000 0.00000 0.00000 + C 6.21429 2.58502 10.21536 -0.09241 0.04695 0.03481 1012.36201 -545.94671 -160.57101 -0.00073 0.00000 0.00000 0.00000 + C 0.43244 2.57343 10.53573 0.06399 -0.00320 -0.01205 1090.83870 -186.99864 538.46010 0.00254 0.00000 0.00000 0.00000 + C 6.84084 3.83778 10.36546 0.02472 0.00075 -0.00744 -353.17919 545.66111 -80.29809 0.01073 0.00000 0.00000 0.00000 + C -0.27716 3.76821 10.50548 0.00949 0.02251 -0.00507 -514.69634 285.36404 240.85993 0.02573 0.00000 0.00000 0.00000 +32 +time= 506.000 (fs) Energy= -186.46735 (Hartree) Temperature= 1076.333 (Given Temp.= 664.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62557 -0.09682 -0.36592 -0.02060 -0.01106 0.00388 -58.14783 143.63314 583.29379 -0.01792 0.00000 0.00000 0.00000 + C 0.97551 -0.17936 -0.27209 -0.08123 0.02218 0.00676 1051.37192 1090.51471 -1412.63503 0.00474 0.00000 0.00000 0.00000 + C 7.33843 1.12572 -0.33480 0.02532 -0.05980 0.01170 -1230.67133 -37.79040 342.67262 0.03137 0.00000 0.00000 0.00000 + C 0.23700 1.05060 -0.18430 -0.00088 0.02371 -0.03102 -62.41926 762.36861 1758.08727 -0.02259 0.00000 0.00000 0.00000 + C 1.91135 0.13428 10.50730 -0.05117 0.01116 -0.03330 941.33264 -453.34543 -408.62506 0.01212 0.00000 0.00000 0.00000 + C 4.73757 0.05943 10.15558 0.05411 0.04543 0.04121 1398.51085 -595.36854 -509.96337 0.00247 0.00000 0.00000 0.00000 + C 2.62009 1.34609 10.32369 0.00744 0.02485 0.03966 450.31651 210.34880 511.70706 -0.02387 0.00000 0.00000 0.00000 + C 4.07570 1.27579 10.39676 -0.04025 0.04589 -0.03633 -529.96685 553.82063 2076.36172 0.00741 0.00000 0.00000 0.00000 + C 6.65243 2.28393 -0.41052 -0.00539 0.09443 0.02013 -1177.73242 123.46809 -936.80761 0.00641 0.00000 0.00000 0.00000 + C 0.87976 2.32470 -0.33398 0.07395 -0.05613 0.02223 -863.37686 778.88672 131.72420 -0.00635 0.00000 0.00000 0.00000 + C 7.35473 3.60785 -0.27363 -0.05008 -0.04779 -0.01924 -256.43760 -735.92717 -1135.55503 -0.01580 0.00000 0.00000 0.00000 + C 0.20916 3.49219 -0.27982 0.01970 0.07484 0.00123 -356.23970 -322.10265 -1471.26295 0.02700 0.00000 0.00000 0.00000 + C 1.92507 2.64246 10.45073 -0.04487 -0.06835 -0.00555 209.38021 -251.17550 -1519.63587 -0.01377 0.00000 0.00000 0.00000 + C 4.73359 2.56422 10.35991 0.02950 -0.01683 -0.02592 1117.36681 1265.25814 2469.73260 -0.02251 0.00000 0.00000 0.00000 + C 2.55318 3.85034 10.36213 0.07954 -0.01563 0.01176 -253.34494 -621.36078 -1923.89259 0.02948 0.00000 0.00000 0.00000 + C 4.03012 3.79943 10.27332 -0.02293 -0.02887 0.00016 386.45360 75.33397 1264.02463 -0.00361 0.00000 0.00000 0.00000 + C 2.29846 -0.06774 -0.41325 0.09001 -0.05243 -0.00541 -2058.89044 -569.32956 -124.08722 0.00503 0.00000 0.00000 0.00000 + C 5.16020 -0.09407 -0.45433 0.03670 0.00354 -0.01263 -787.45011 900.87476 541.16808 0.00670 0.00000 0.00000 0.00000 + C 3.07999 1.11863 -0.45304 -0.04161 0.03026 0.00322 436.79032 -316.44224 -993.91146 0.00025 0.00000 0.00000 0.00000 + C 4.45531 1.14903 -0.54780 0.04876 -0.02064 0.02498 -929.82188 -1247.69345 326.42307 0.01048 0.00000 0.00000 0.00000 + C 6.22815 0.17665 10.31927 -0.07474 -0.03155 -0.01138 867.09122 -313.99514 680.39320 -0.01892 0.00000 0.00000 0.00000 + C 0.45070 0.04401 10.44787 0.01694 0.07104 0.01613 67.35660 597.20064 -1725.06455 -0.02420 0.00000 0.00000 0.00000 + C 6.87527 1.42066 10.42705 0.03848 -0.05655 -0.02350 495.88991 -371.37370 -26.88487 0.02702 0.00000 0.00000 0.00000 + C -0.22088 1.36281 10.42613 -0.00126 -0.04299 0.01748 438.18676 -19.67677 -64.47083 -0.00364 0.00000 0.00000 0.00000 + C 2.39712 2.38060 -0.34991 -0.07026 -0.05585 -0.01498 -761.90903 -462.09181 947.74598 0.00137 0.00000 0.00000 0.00000 + C 5.26050 2.32815 -0.40657 -0.06148 0.02603 -0.03188 1266.35673 -411.81815 -263.61179 -0.01244 0.00000 0.00000 0.00000 + C 3.02937 3.55935 -0.47795 0.04989 0.06533 0.00243 150.33779 1139.55655 228.59896 -0.00152 0.00000 0.00000 0.00000 + C 4.50310 3.60111 -0.51987 -0.01272 -0.03658 0.01860 -1253.81524 -1295.28862 53.73539 -0.01673 0.00000 0.00000 0.00000 + C 6.22088 2.58134 10.21516 -0.09433 0.05221 0.03790 659.40635 -367.75021 -19.76878 -0.00299 0.00000 0.00000 0.00000 + C 0.44643 2.57136 10.54080 0.04856 0.00390 -0.01543 1398.75856 -207.08839 506.87068 -0.00116 0.00000 0.00000 0.00000 + C 6.83822 3.84346 10.36431 0.03298 -0.01161 -0.00592 -261.67231 568.14873 -114.45446 0.01568 0.00000 0.00000 0.00000 + C -0.28209 3.77211 10.50776 0.02200 0.01799 -0.00696 -493.01098 390.20504 228.09222 0.02049 0.00000 0.00000 0.00000 +32 +time= 507.000 (fs) Energy= -186.46477 (Hartree) Temperature= 1129.516 (Given Temp.= 664.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62410 -0.09581 -0.35974 -0.02581 -0.01526 0.00162 -146.52089 101.68807 617.96341 -0.01672 0.00000 0.00000 0.00000 + C 0.98294 -0.16718 -0.28638 -0.11681 0.01179 0.01336 743.36030 1218.03634 -1428.76628 0.00813 0.00000 0.00000 0.00000 + C 7.32679 1.12282 -0.33077 0.03488 -0.05174 0.01300 -1163.12769 -290.15723 402.61867 0.02740 0.00000 0.00000 0.00000 + C 0.23632 1.05946 -0.16746 -0.00831 0.01931 -0.03718 -68.07367 885.94768 1683.23866 -0.02941 0.00000 0.00000 0.00000 + C 1.91891 0.13007 10.50168 -0.05458 0.01327 -0.03574 756.11583 -420.77904 -561.35227 0.00831 0.00000 0.00000 0.00000 + C 4.75427 0.05520 10.15205 0.03405 0.05734 0.04793 1669.83300 -423.34826 -352.96850 -0.00502 0.00000 0.00000 0.00000 + C 2.62505 1.34930 10.33063 0.00546 0.01798 0.03748 495.74544 321.31475 694.40943 -0.01851 0.00000 0.00000 0.00000 + C 4.06855 1.28343 10.41665 -0.01908 0.03693 -0.04109 -715.72698 763.99565 1989.23038 0.00006 0.00000 0.00000 0.00000 + C 6.64006 2.28917 -0.41934 0.01442 0.08273 0.02125 -1237.48723 523.90573 -881.80852 0.01256 0.00000 0.00000 0.00000 + C 0.87396 2.33038 -0.33169 0.07801 -0.06225 0.02325 -580.02795 567.68953 229.25135 0.00310 0.00000 0.00000 0.00000 + C 7.34999 3.59826 -0.28615 -0.04752 -0.03663 -0.01747 -474.85557 -959.84539 -1252.17719 -0.01821 0.00000 0.00000 0.00000 + C 0.20632 3.49202 -0.29495 0.01635 0.08444 0.00241 -284.72424 -17.96082 -1512.47136 0.02230 0.00000 0.00000 0.00000 + C 1.92535 2.63700 10.43482 -0.04142 -0.06422 -0.00147 27.53783 -546.15767 -1590.87054 -0.00796 0.00000 0.00000 0.00000 + C 4.74635 2.57656 10.38429 0.01931 -0.02999 -0.02854 1276.45995 1234.43225 2438.74030 -0.01921 0.00000 0.00000 0.00000 + C 2.55390 3.84328 10.34278 0.08099 -0.00973 0.01635 72.69552 -706.62659 -1935.15070 0.02720 0.00000 0.00000 0.00000 + C 4.03314 3.79900 10.28637 -0.01720 -0.02317 -0.00416 302.32305 -43.54314 1304.56005 0.00025 0.00000 0.00000 0.00000 + C 2.28101 -0.07581 -0.41475 0.12927 -0.03663 -0.01007 -1745.79787 -807.47147 -150.72796 0.01386 0.00000 0.00000 0.00000 + C 5.15362 -0.08463 -0.44928 0.03640 -0.02318 -0.01304 -658.17204 944.11091 505.18793 0.00574 0.00000 0.00000 0.00000 + C 3.08275 1.11664 -0.46315 -0.06137 0.02820 0.00881 275.79476 -199.33549 -1011.72082 -0.00231 0.00000 0.00000 0.00000 + C 4.44777 1.13530 -0.54338 0.06047 -0.00413 0.02320 -754.35208 -1373.73606 441.61508 0.01488 0.00000 0.00000 0.00000 + C 6.23395 0.17209 10.32581 -0.07797 -0.02368 -0.01389 580.52095 -456.43074 654.02803 -0.01126 0.00000 0.00000 0.00000 + C 0.45211 0.05315 10.43076 0.01849 0.05908 0.02058 140.60684 914.36549 -1711.70671 -0.02189 0.00000 0.00000 0.00000 + C 6.88200 1.41445 10.42579 0.03547 -0.04790 -0.02266 673.11104 -620.59485 -126.42428 0.02350 0.00000 0.00000 0.00000 + C -0.21642 1.36080 10.42620 0.00187 -0.03640 0.01601 446.68700 -200.87758 6.90861 0.00053 0.00000 0.00000 0.00000 + C 2.38631 2.37349 -0.34076 -0.05283 -0.03672 -0.02070 -1080.98894 -711.21750 914.71519 -0.00643 0.00000 0.00000 0.00000 + C 5.27098 2.32499 -0.41063 -0.09128 0.02299 -0.03148 1048.06529 -315.48741 -405.79488 -0.01157 0.00000 0.00000 0.00000 + C 3.03302 3.57385 -0.47549 0.02946 0.03176 0.00465 364.59231 1449.84581 245.99832 -0.00309 0.00000 0.00000 0.00000 + C 4.48963 3.58621 -0.51853 0.00466 -0.01462 0.01865 -1346.78389 -1489.74684 133.55670 -0.02024 0.00000 0.00000 0.00000 + C 6.22372 2.57974 10.21655 -0.08966 0.05154 0.04126 284.03222 -160.10858 138.76393 -0.00576 0.00000 0.00000 0.00000 + C 0.46290 2.56939 10.54538 0.02967 0.00960 -0.01874 1646.79013 -197.25540 458.03536 -0.00511 0.00000 0.00000 0.00000 + C 6.83691 3.84883 10.36288 0.03956 -0.02446 -0.00439 -131.44513 537.28653 -142.93095 0.02096 0.00000 0.00000 0.00000 + C -0.28626 3.77689 10.50982 0.03515 0.01382 -0.00913 -416.18732 478.06133 206.04956 0.01392 0.00000 0.00000 0.00000 +32 +time= 508.000 (fs) Energy= -186.46204 (Hartree) Temperature= 1172.823 (Given Temp.= 663.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.62152 -0.09540 -0.35332 -0.02966 -0.01959 -0.00077 -258.67292 40.47760 641.47935 -0.01499 0.00000 0.00000 0.00000 + C 0.98568 -0.15417 -0.30049 -0.14234 0.00247 0.01876 273.99473 1300.42220 -1411.49016 0.01055 0.00000 0.00000 0.00000 + C 7.31631 1.11767 -0.32609 0.04072 -0.03812 0.01360 -1048.50049 -514.84296 468.01226 0.02208 0.00000 0.00000 0.00000 + C 0.23527 1.06937 -0.15173 -0.01501 0.01297 -0.04263 -104.76395 990.87136 1573.03361 -0.03367 0.00000 0.00000 0.00000 + C 1.92439 0.12631 10.49442 -0.05365 0.01379 -0.03786 547.85107 -376.59050 -726.33537 0.00409 0.00000 0.00000 0.00000 + C 4.77284 0.05325 10.15043 0.01071 0.06396 0.05381 1857.76461 -194.53041 -161.68362 -0.01248 0.00000 0.00000 0.00000 + C 2.63037 1.35335 10.33933 0.00163 0.00943 0.03435 532.02676 405.36822 870.29441 -0.01251 0.00000 0.00000 0.00000 + C 4.06040 1.29283 10.43536 0.00291 0.02818 -0.04473 -815.08921 939.44833 1870.94448 -0.00701 0.00000 0.00000 0.00000 + C 6.62795 2.29802 -0.42751 0.03428 0.06453 0.02214 -1210.60933 884.79552 -816.65393 0.01782 0.00000 0.00000 0.00000 + C 0.87128 2.33360 -0.32836 0.07718 -0.06110 0.02380 -268.84797 322.19772 332.86934 0.01192 0.00000 0.00000 0.00000 + C 7.34312 3.58686 -0.29974 -0.04162 -0.02300 -0.01515 -686.86115 -1139.38223 -1359.32599 -0.01918 0.00000 0.00000 0.00000 + C 0.20408 3.49537 -0.31038 0.01245 0.08655 0.00350 -223.92568 335.40113 -1543.38102 0.01579 0.00000 0.00000 0.00000 + C 1.92389 2.62870 10.41842 -0.03365 -0.05528 0.00248 -145.28692 -830.09345 -1640.16522 -0.00147 0.00000 0.00000 0.00000 + C 4.76027 2.58798 10.40815 0.00686 -0.04069 -0.03076 1391.95636 1142.18382 2385.22200 -0.01452 0.00000 0.00000 0.00000 + C 2.55804 3.83561 10.32359 0.07716 -0.00425 0.02121 414.06270 -766.55078 -1919.08606 0.02299 0.00000 0.00000 0.00000 + C 4.03552 3.79758 10.29959 -0.00898 -0.01496 -0.00859 238.44324 -141.81666 1322.45597 0.00355 0.00000 0.00000 0.00000 + C 2.26849 -0.08564 -0.41672 0.15793 -0.02032 -0.01341 -1251.38970 -982.84202 -197.01155 0.02166 0.00000 0.00000 0.00000 + C 5.14839 -0.07590 -0.44463 0.03669 -0.04850 -0.01296 -523.47189 872.52989 464.23662 0.00509 0.00000 0.00000 0.00000 + C 3.08301 1.11577 -0.47317 -0.07540 0.02492 0.01394 26.09950 -86.55619 -1002.22434 -0.00495 0.00000 0.00000 0.00000 + C 4.44255 1.12101 -0.53787 0.06624 0.01318 0.02086 -521.38792 -1428.29217 550.79594 0.01880 0.00000 0.00000 0.00000 + C 6.23665 0.16641 10.33195 -0.07654 -0.01439 -0.01572 269.48040 -568.04159 613.54733 -0.00256 0.00000 0.00000 0.00000 + C 0.45433 0.06502 10.41404 0.01949 0.04371 0.02480 221.88806 1186.71301 -1671.87475 -0.01837 0.00000 0.00000 0.00000 + C 6.89040 1.40607 10.42354 0.02795 -0.03551 -0.02194 839.95736 -838.15257 -224.82321 0.01787 0.00000 0.00000 0.00000 + C -0.21175 1.35721 10.42694 0.00500 -0.02666 0.01437 466.62676 -358.84919 74.17673 0.00553 0.00000 0.00000 0.00000 + C 2.37299 2.36464 -0.33223 -0.03413 -0.01761 -0.02610 -1331.69957 -884.37258 852.73670 -0.01392 0.00000 0.00000 0.00000 + C 5.27792 2.32272 -0.41612 -0.11696 0.01963 -0.02997 693.95475 -227.70179 -548.71800 -0.01007 0.00000 0.00000 0.00000 + C 3.03800 3.59007 -0.47277 0.00852 -0.00237 0.00686 497.90164 1622.21612 272.15781 -0.00413 0.00000 0.00000 0.00000 + C 4.47599 3.57029 -0.51638 0.02112 0.00647 0.01805 -1363.76753 -1591.40049 215.33333 -0.02280 0.00000 0.00000 0.00000 + C 6.22288 2.58026 10.21970 -0.07865 0.04543 0.04450 -84.01161 51.53648 315.40152 -0.00863 0.00000 0.00000 0.00000 + C 0.48105 2.56776 10.54930 0.00817 0.01351 -0.02176 1815.72851 -162.40031 391.90778 -0.00892 0.00000 0.00000 0.00000 + C 6.83722 3.85332 10.36123 0.04404 -0.03647 -0.00287 30.75019 449.34208 -165.18819 0.02598 0.00000 0.00000 0.00000 + C -0.28906 3.78238 10.51155 0.04771 0.01021 -0.01164 -280.20083 548.91242 173.35622 0.00644 0.00000 0.00000 0.00000 +32 +time= 509.000 (fs) Energy= -186.46019 (Hartree) Temperature= 1209.327 (Given Temp.= 663.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.61763 -0.09581 -0.34680 -0.03176 -0.02375 -0.00321 -388.44448 -40.54624 652.52962 -0.01314 0.00000 0.00000 0.00000 + C 0.98253 -0.14078 -0.31414 -0.15052 -0.00560 0.02231 -315.00528 1339.69084 -1364.50132 0.01101 0.00000 0.00000 0.00000 + C 7.30729 1.11082 -0.32074 0.04313 -0.02108 0.01350 -901.62579 -685.68603 535.27237 0.01610 0.00000 0.00000 0.00000 + C 0.23357 1.08004 -0.13744 -0.02081 0.00503 -0.04718 -169.87433 1067.14589 1429.80033 -0.03470 0.00000 0.00000 0.00000 + C 1.92775 0.12303 10.48541 -0.04871 0.01295 -0.03945 335.74267 -327.32534 -900.79543 -0.00030 0.00000 0.00000 0.00000 + C 4.79228 0.05394 10.15103 -0.01487 0.06561 0.05845 1943.86452 68.52667 59.65100 -0.01909 0.00000 0.00000 0.00000 + C 2.63588 1.35789 10.34967 -0.00365 -0.00039 0.03031 550.66374 453.78867 1033.24988 -0.00627 0.00000 0.00000 0.00000 + C 4.05218 1.30361 10.45261 0.02442 0.01999 -0.04696 -821.08123 1078.15616 1725.58508 -0.01357 0.00000 0.00000 0.00000 + C 6.61701 2.30976 -0.43493 0.04971 0.04142 0.02278 -1094.28089 1174.24781 -742.29956 0.02194 0.00000 0.00000 0.00000 + C 0.87175 2.33434 -0.32396 0.07100 -0.05227 0.02357 47.82031 73.93188 439.76605 0.01939 0.00000 0.00000 0.00000 + C 7.33436 3.57425 -0.31427 -0.03254 -0.00697 -0.01228 -876.18222 -1260.93122 -1452.94489 -0.01819 0.00000 0.00000 0.00000 + C 0.20231 3.50242 -0.32601 0.00872 0.08100 0.00468 -176.88364 704.68171 -1563.13064 0.00807 0.00000 0.00000 0.00000 + C 1.92100 2.61790 10.40175 -0.02181 -0.04207 0.00614 -289.23022 -1079.68693 -1666.32221 0.00540 0.00000 0.00000 0.00000 + C 4.77479 2.59796 10.43124 -0.00755 -0.04843 -0.03239 1451.58922 997.49574 2309.70182 -0.00873 0.00000 0.00000 0.00000 + C 2.56550 3.82760 10.30486 0.06850 0.00054 0.02613 745.82232 -801.41873 -1873.15184 0.01700 0.00000 0.00000 0.00000 + C 4.03759 3.79550 10.31275 0.00080 -0.00541 -0.01286 206.20025 -207.52024 1315.95154 0.00603 0.00000 0.00000 0.00000 + C 2.26230 -0.09654 -0.41930 0.16769 -0.00404 -0.01482 -619.05162 -1089.68874 -257.49476 0.02703 0.00000 0.00000 0.00000 + C 5.14457 -0.06901 -0.44043 0.03749 -0.07054 -0.01245 -381.76040 689.16226 420.35533 0.00478 0.00000 0.00000 0.00000 + C 3.08012 1.11593 -0.48284 -0.08141 0.02035 0.01841 -288.54376 15.67803 -966.28972 -0.00755 0.00000 0.00000 0.00000 + C 4.43999 1.10696 -0.53137 0.06456 0.03043 0.01807 -256.11129 -1405.00352 650.23980 0.02197 0.00000 0.00000 0.00000 + C 6.23620 0.16000 10.33756 -0.06960 -0.00475 -0.01675 -44.50880 -640.84723 561.48325 0.00661 0.00000 0.00000 0.00000 + C 0.45741 0.07898 10.39798 0.02041 0.02560 0.02853 308.29004 1395.84582 -1605.45721 -0.01384 0.00000 0.00000 0.00000 + C 6.90016 1.39602 10.42033 0.01683 -0.02105 -0.02103 975.46458 -1005.30304 -321.57101 0.01048 0.00000 0.00000 0.00000 + C -0.20677 1.35243 10.42830 0.00750 -0.01432 0.01259 497.90573 -478.30852 135.88716 0.01098 0.00000 0.00000 0.00000 + C 2.35795 2.35487 -0.32461 -0.01568 -0.00097 -0.03066 -1504.03727 -977.70077 762.57945 -0.02017 0.00000 0.00000 0.00000 + C 5.28012 2.32121 -0.42298 -0.13477 0.01585 -0.02747 220.41317 -150.71028 -686.24267 -0.00860 0.00000 0.00000 0.00000 + C 3.04344 3.60656 -0.46970 -0.01045 -0.03389 0.00863 544.59496 1648.39882 306.86782 -0.00383 0.00000 0.00000 0.00000 + C 4.46293 3.55430 -0.51342 0.03552 0.02509 0.01686 -1305.86666 -1599.79208 295.56107 -0.02410 0.00000 0.00000 0.00000 + C 6.21874 2.58268 10.22479 -0.06195 0.03513 0.04713 -414.72253 242.58847 508.45378 -0.01103 0.00000 0.00000 0.00000 + C 0.49996 2.56667 10.55240 -0.01476 0.01572 -0.02427 1890.29638 -109.53693 309.63518 -0.01225 0.00000 0.00000 0.00000 + C 6.83937 3.85639 10.35942 0.04603 -0.04623 -0.00141 215.53211 306.88320 -180.90176 0.03003 0.00000 0.00000 0.00000 + C -0.28993 3.78842 10.51284 0.05856 0.00711 -0.01441 -86.98960 603.78388 128.53251 -0.00144 0.00000 0.00000 0.00000 +32 +time= 510.000 (fs) Energy= -186.45956 (Hartree) Temperature= 1243.002 (Given Temp.= 663.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.61236 -0.09721 -0.34030 -0.03173 -0.02719 -0.00567 -527.53205 -140.26563 650.21254 -0.01151 0.00000 0.00000 0.00000 + C 0.97305 -0.12738 -0.32708 -0.13837 -0.01297 0.02399 -948.03356 1339.23139 -1294.86073 0.00919 0.00000 0.00000 0.00000 + C 7.29992 1.10296 -0.31473 0.04266 -0.00300 0.01272 -737.20089 -785.32462 600.63338 0.01004 0.00000 0.00000 0.00000 + C 0.23098 1.09111 -0.12486 -0.02564 -0.00386 -0.05067 -259.56462 1106.36288 1257.43841 -0.03249 0.00000 0.00000 0.00000 + C 1.92913 0.12025 10.47460 -0.04029 0.01110 -0.04022 138.35649 -278.91950 -1080.73842 -0.00464 0.00000 0.00000 0.00000 + C 4.81143 0.05737 10.15407 -0.04148 0.06323 0.06155 1915.07415 343.25497 304.33389 -0.02427 0.00000 0.00000 0.00000 + C 2.64133 1.36249 10.36144 -0.00964 -0.01088 0.02551 544.84260 459.89845 1177.22116 -0.00027 0.00000 0.00000 0.00000 + C 4.04485 1.31541 10.46821 0.04406 0.01239 -0.04774 -733.27623 1179.93213 1559.20710 -0.01941 0.00000 0.00000 0.00000 + C 6.60795 2.32343 -0.44153 0.05667 0.01510 0.02314 -905.68448 1367.01205 -660.07243 0.02464 0.00000 0.00000 0.00000 + C 0.87520 2.33291 -0.31851 0.05964 -0.03694 0.02234 344.67528 -142.75230 545.51296 0.02507 0.00000 0.00000 0.00000 + C 7.32409 3.56114 -0.32956 -0.02066 0.01122 -0.00892 -1026.86244 -1311.53965 -1529.04786 -0.01499 0.00000 0.00000 0.00000 + C 0.20087 3.51296 -0.34171 0.00542 0.06890 0.00612 -143.54378 1054.48844 -1570.40181 -0.00005 0.00000 0.00000 0.00000 + C 1.91715 2.60516 10.38506 -0.00669 -0.02585 0.00921 -385.11092 -1273.55591 -1669.24725 0.01235 0.00000 0.00000 0.00000 + C 4.78924 2.60608 10.45338 -0.02348 -0.05301 -0.03320 1444.90126 812.58212 2214.06293 -0.00215 0.00000 0.00000 0.00000 + C 2.57594 3.81947 10.28689 0.05596 0.00459 0.03067 1044.20905 -812.86979 -1796.25813 0.00964 0.00000 0.00000 0.00000 + C 4.03972 3.79317 10.32560 0.01103 0.00431 -0.01656 213.04656 -233.62162 1284.73752 0.00745 0.00000 0.00000 0.00000 + C 2.26300 -0.10779 -0.42254 0.15513 0.01258 -0.01430 69.62427 -1125.15153 -323.77172 0.02921 0.00000 0.00000 0.00000 + C 5.14225 -0.06494 -0.43668 0.03804 -0.08796 -0.01151 -231.94884 406.79070 375.56716 0.00479 0.00000 0.00000 0.00000 + C 3.07380 1.11694 -0.49190 -0.07846 0.01431 0.02214 -632.95268 100.78172 -906.09261 -0.00987 0.00000 0.00000 0.00000 + C 4.44008 1.09394 -0.52400 0.05551 0.04653 0.01487 8.70459 -1302.15120 736.65007 0.02399 0.00000 0.00000 0.00000 + C 6.23285 0.15328 10.34258 -0.05664 0.00409 -0.01698 -335.48144 -671.62944 501.16386 0.01575 0.00000 0.00000 0.00000 + C 0.46140 0.09424 10.38284 0.02157 0.00566 0.03154 398.64456 1526.45133 -1513.97886 -0.00857 0.00000 0.00000 0.00000 + C 6.91078 1.38492 10.41618 0.00350 -0.00631 -0.01961 1062.33218 -1110.25336 -414.82619 0.00190 0.00000 0.00000 0.00000 + C -0.20140 1.34696 10.43021 0.00866 -0.00009 0.01079 537.67953 -546.22094 190.65257 0.01642 0.00000 0.00000 0.00000 + C 2.34200 2.34488 -0.31813 0.00182 0.01249 -0.03406 -1595.11385 -998.48268 647.71605 -0.02442 0.00000 0.00000 0.00000 + C 5.27675 2.32034 -0.43111 -0.14156 0.01153 -0.02410 -337.81511 -87.21815 -812.57235 -0.00776 0.00000 0.00000 0.00000 + C 3.04854 3.62191 -0.46622 -0.02568 -0.06134 0.00968 510.33191 1535.24522 348.04355 -0.00192 0.00000 0.00000 0.00000 + C 4.45113 3.53907 -0.50972 0.04700 0.04056 0.01512 -1180.08665 -1522.50522 370.85136 -0.02391 0.00000 0.00000 0.00000 + C 6.21193 2.58662 10.23192 -0.04070 0.02238 0.04856 -680.12325 393.23171 713.60273 -0.01252 0.00000 0.00000 0.00000 + C 0.51857 2.56621 10.55453 -0.03779 0.01658 -0.02613 1861.05305 -45.86635 213.63979 -0.01492 0.00000 0.00000 0.00000 + C 6.84348 3.85759 10.35752 0.04529 -0.05246 -0.00001 411.13898 119.33085 -189.95163 0.03245 0.00000 0.00000 0.00000 + C -0.28837 3.79485 10.51354 0.06672 0.00428 -0.01738 155.71634 643.73393 70.57294 -0.00921 0.00000 0.00000 0.00000 +32 +time= 511.000 (fs) Energy= -186.45898 (Hartree) Temperature= 1269.487 (Given Temp.= 662.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.60570 -0.09976 -0.33396 -0.02933 -0.02941 -0.00814 -665.58461 -254.95741 634.07554 -0.01031 0.00000 0.00000 0.00000 + C 0.95771 -0.11438 -0.33919 -0.10952 -0.02028 0.02428 -1534.43784 1300.85994 -1210.26415 0.00570 0.00000 0.00000 0.00000 + C 7.29424 1.09489 -0.30813 0.03961 0.01404 0.01140 -568.33684 -806.94333 660.39129 0.00417 0.00000 0.00000 0.00000 + C 0.22729 1.10214 -0.11425 -0.02937 -0.01281 -0.05309 -369.17122 1103.19029 1061.24821 -0.02770 0.00000 0.00000 0.00000 + C 1.92885 0.11789 10.46200 -0.02916 0.00871 -0.04001 -27.55013 -235.97941 -1260.67789 -0.00872 0.00000 0.00000 0.00000 + C 4.82908 0.06347 10.15971 -0.06775 0.05799 0.06298 1764.87914 610.21176 563.69908 -0.02768 0.00000 0.00000 0.00000 + C 2.64644 1.36669 10.37441 -0.01536 -0.02127 0.02015 511.10021 420.01413 1296.89101 0.00504 0.00000 0.00000 0.00000 + C 4.03927 1.32786 10.48199 0.06052 0.00519 -0.04726 -558.55766 1245.19146 1378.67560 -0.02433 0.00000 0.00000 0.00000 + C 6.60115 2.33788 -0.44725 0.05309 -0.01298 0.02308 -680.52408 1445.69489 -571.63784 0.02565 0.00000 0.00000 0.00000 + C 0.88117 2.32993 -0.31206 0.04384 -0.01740 0.02003 596.72263 -298.01313 644.64825 0.02872 0.00000 0.00000 0.00000 + C 7.31284 3.54834 -0.34540 -0.00663 0.03113 -0.00517 -1124.71327 -1280.13579 -1584.02970 -0.00964 0.00000 0.00000 0.00000 + C 0.19965 3.52649 -0.35735 0.00247 0.05217 0.00804 -122.64549 1353.27462 -1563.32099 -0.00780 0.00000 0.00000 0.00000 + C 1.91298 2.59121 10.36856 0.01016 -0.00826 0.01172 -417.38926 -1395.85006 -1650.45479 0.01901 0.00000 0.00000 0.00000 + C 4.80288 2.61210 10.47440 -0.04013 -0.05441 -0.03331 1364.06073 601.59390 2101.62869 0.00481 0.00000 0.00000 0.00000 + C 2.58883 3.81144 10.27000 0.04081 0.00794 0.03442 1289.07073 -803.23484 -1689.73021 0.00157 0.00000 0.00000 0.00000 + C 4.04233 3.79098 10.33791 0.02054 0.01318 -0.01940 261.40353 -218.40944 1230.69826 0.00775 0.00000 0.00000 0.00000 + C 2.27015 -0.11865 -0.42641 0.12353 0.02989 -0.01238 715.55367 -1085.91015 -387.12280 0.02836 0.00000 0.00000 0.00000 + C 5.14149 -0.06448 -0.43336 0.03724 -0.09946 -0.01037 -76.43932 45.73165 331.94513 0.00503 0.00000 0.00000 0.00000 + C 3.06413 1.11855 -0.50014 -0.06723 0.00686 0.02512 -966.57226 161.45309 -824.65716 -0.01168 0.00000 0.00000 0.00000 + C 4.44247 1.08270 -0.51593 0.04080 0.05996 0.01128 239.66655 -1123.78199 806.93818 0.02434 0.00000 0.00000 0.00000 + C 6.22710 0.14666 10.34694 -0.03782 0.01107 -0.01646 -574.90730 -662.43044 436.24868 0.02438 0.00000 0.00000 0.00000 + C 0.46633 0.10992 10.36884 0.02309 -0.01492 0.03360 493.00342 1567.74083 -1400.54406 -0.00284 0.00000 0.00000 0.00000 + C 6.92167 1.37342 10.41117 -0.01061 0.00720 -0.01746 1089.24169 -1149.40187 -501.29649 -0.00708 0.00000 0.00000 0.00000 + C -0.19560 1.34143 10.43259 0.00800 0.01503 0.00905 579.94590 -552.94897 237.62457 0.02134 0.00000 0.00000 0.00000 + C 2.32594 2.33530 -0.31299 0.01829 0.02300 -0.03620 -1606.08235 -958.15938 513.48296 -0.02620 0.00000 0.00000 0.00000 + C 5.26744 2.31993 -0.44033 -0.13585 0.00683 -0.02003 -930.42739 -40.28128 -922.34953 -0.00770 0.00000 0.00000 0.00000 + C 3.05264 3.63489 -0.46230 -0.03608 -0.08437 0.00998 409.47490 1297.99624 392.21663 0.00122 0.00000 0.00000 0.00000 + C 4.44115 3.52536 -0.50534 0.05493 0.05281 0.01288 -998.34326 -1371.52841 437.90941 -0.02216 0.00000 0.00000 0.00000 + C 6.20336 2.59152 10.24116 -0.01633 0.00877 0.04839 -857.28266 490.86277 923.71610 -0.01283 0.00000 0.00000 0.00000 + C 0.53582 2.56643 10.55561 -0.05922 0.01665 -0.02721 1725.55660 22.57026 107.35215 -0.01690 0.00000 0.00000 0.00000 + C 6.84953 3.85661 10.35560 0.04189 -0.05437 0.00144 604.28598 -97.44041 -192.31790 0.03288 0.00000 0.00000 0.00000 + C -0.28402 3.80154 10.51353 0.07147 0.00153 -0.02037 434.99925 669.02050 -0.98625 -0.01639 0.00000 0.00000 0.00000 +32 +time= 512.000 (fs) Energy= -186.45665 (Hartree) Temperature= 1276.269 (Given Temp.= 662.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.59779 -0.10354 -0.32792 -0.02446 -0.03003 -0.01058 -791.18328 -378.44117 603.95698 -0.00954 0.00000 0.00000 0.00000 + C 0.93773 -0.10213 -0.35036 -0.07182 -0.02750 0.02384 -1997.75242 1224.52534 -1116.91337 0.00168 0.00000 0.00000 0.00000 + C 7.29016 1.08736 -0.30102 0.03430 0.02856 0.00964 -407.44994 -753.52796 711.47790 -0.00138 0.00000 0.00000 0.00000 + C 0.22236 1.11270 -0.10578 -0.03191 -0.02078 -0.05447 -493.14142 1056.62372 847.27392 -0.02144 0.00000 0.00000 0.00000 + C 1.92737 0.11587 10.44765 -0.01617 0.00615 -0.03864 -148.60852 -201.25996 -1434.23700 -0.01229 0.00000 0.00000 0.00000 + C 4.84402 0.07202 10.16799 -0.09210 0.05101 0.06283 1494.45492 854.30804 828.08733 -0.02921 0.00000 0.00000 0.00000 + C 2.65094 1.37003 10.38829 -0.01983 -0.03086 0.01430 450.44365 334.30222 1388.04769 0.00927 0.00000 0.00000 0.00000 + C 4.03616 1.34060 10.49390 0.07247 -0.00181 -0.04580 -310.91591 1274.13799 1190.79873 -0.02816 0.00000 0.00000 0.00000 + C 6.59650 2.35189 -0.45204 0.03981 -0.04137 0.02260 -464.39560 1400.46160 -479.45543 0.02501 0.00000 0.00000 0.00000 + C 0.88899 2.32621 -0.30475 0.02463 0.00341 0.01674 782.09759 -371.94638 731.41702 0.03041 0.00000 0.00000 0.00000 + C 7.30125 3.53675 -0.36155 0.00852 0.05168 -0.00119 -1158.88216 -1158.66884 -1615.04990 -0.00263 0.00000 0.00000 0.00000 + C 0.19852 3.54227 -0.37274 -0.00049 0.03290 0.01044 -113.13979 1577.69651 -1539.42255 -0.01467 0.00000 0.00000 0.00000 + C 1.90920 2.57682 10.35244 0.02685 0.00900 0.01383 -377.72195 -1438.44322 -1611.82055 0.02490 0.00000 0.00000 0.00000 + C 4.81494 2.61589 10.49416 -0.05626 -0.05286 -0.03287 1205.77888 379.54786 1975.91188 0.01171 0.00000 0.00000 0.00000 + C 2.60349 3.80369 10.25442 0.02449 0.01073 0.03715 1465.99125 -775.09069 -1557.18896 -0.00648 0.00000 0.00000 0.00000 + C 4.04581 3.78933 10.34948 0.02823 0.02065 -0.02130 348.15758 -165.05641 1157.44154 0.00700 0.00000 0.00000 0.00000 + C 2.28247 -0.12833 -0.43082 0.08098 0.04731 -0.00989 1232.10820 -968.43116 -440.90411 0.02543 0.00000 0.00000 0.00000 + C 5.14226 -0.06815 -0.43045 0.03397 -0.10388 -0.00915 77.53996 -366.43164 290.77617 0.00522 0.00000 0.00000 0.00000 + C 3.05162 1.12046 -0.50740 -0.04955 -0.00149 0.02751 -1251.09412 190.84423 -725.54100 -0.01285 0.00000 0.00000 0.00000 + C 4.44658 1.07389 -0.50735 0.02310 0.06881 0.00746 410.28828 -881.82084 858.41098 0.02258 0.00000 0.00000 0.00000 + C 6.21975 0.14045 10.35064 -0.01450 0.01560 -0.01541 -735.15309 -620.48541 370.47224 0.03204 0.00000 0.00000 0.00000 + C 0.47225 0.12507 10.35614 0.02469 -0.03464 0.03458 591.71434 1515.22507 -1269.69383 0.00303 0.00000 0.00000 0.00000 + C 6.93219 1.36216 10.40540 -0.02404 0.01854 -0.01450 1051.75868 -1126.40754 -576.79450 -0.01557 0.00000 0.00000 0.00000 + C -0.18943 1.33649 10.43535 0.00545 0.02980 0.00741 616.60511 -493.90806 276.43572 0.02526 0.00000 0.00000 0.00000 + C 2.31054 2.32661 -0.30933 0.03380 0.03112 -0.03711 -1539.78806 -868.48139 366.28765 -0.02547 0.00000 0.00000 0.00000 + C 5.25245 2.31981 -0.45044 -0.11846 0.00198 -0.01539 -1499.29586 -12.20291 -1011.01231 -0.00801 0.00000 0.00000 0.00000 + C 3.05526 3.64445 -0.45794 -0.04133 -0.10281 0.00964 262.32024 955.87408 435.83166 0.00463 0.00000 0.00000 0.00000 + C 4.43338 3.51375 -0.50040 0.05865 0.06207 0.01034 -776.50099 -1160.70956 493.78833 -0.01900 0.00000 0.00000 0.00000 + C 6.19406 2.59683 10.25246 0.00941 -0.00446 0.04655 -930.09120 530.16442 1129.78242 -0.01195 0.00000 0.00000 0.00000 + C 0.55073 2.56735 10.55556 -0.07719 0.01639 -0.02760 1490.25756 91.74292 -4.97550 -0.01819 0.00000 0.00000 0.00000 + C 6.85734 3.85338 10.35372 0.03615 -0.05178 0.00300 781.61155 -323.47304 -187.60907 0.03124 0.00000 0.00000 0.00000 + C -0.27668 3.80834 10.51268 0.07247 -0.00149 -0.02324 733.98648 679.33215 -85.58011 -0.02259 0.00000 0.00000 0.00000 +32 +time= 513.000 (fs) Energy= -186.45196 (Hartree) Temperature= 1253.527 (Given Temp.= 662.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.58886 -0.10857 -0.32231 -0.01723 -0.02875 -0.01289 -892.51545 -502.71456 560.27720 -0.00893 0.00000 0.00000 0.00000 + C 0.91478 -0.09102 -0.36054 -0.03289 -0.03377 0.02311 -2295.25159 1111.16306 -1018.74747 -0.00181 0.00000 0.00000 0.00000 + C 7.28751 1.08100 -0.29350 0.02692 0.03972 0.00753 -265.70757 -635.62312 751.45543 -0.00652 0.00000 0.00000 0.00000 + C 0.21610 1.12241 -0.09956 -0.03304 -0.02682 -0.05483 -625.22373 970.99391 622.17985 -0.01490 0.00000 0.00000 0.00000 + C 1.92521 0.11411 10.43171 -0.00221 0.00367 -0.03598 -215.49151 -175.88728 -1594.48859 -0.01510 0.00000 0.00000 0.00000 + C 4.85517 0.08267 10.17887 -0.11243 0.04319 0.06144 1114.01980 1065.47955 1088.02913 -0.02902 0.00000 0.00000 0.00000 + C 2.65463 1.37210 10.40276 -0.02223 -0.03884 0.00816 368.56624 206.78470 1447.48064 0.01212 0.00000 0.00000 0.00000 + C 4.03604 1.35327 10.50392 0.07888 -0.00893 -0.04364 -11.29953 1267.02967 1001.64320 -0.03067 0.00000 0.00000 0.00000 + C 6.59350 2.36419 -0.45591 0.02031 -0.06801 0.02173 -299.87329 1229.78616 -386.23549 0.02289 0.00000 0.00000 0.00000 + C 0.89783 2.32263 -0.29674 0.00329 0.02284 0.01275 884.16606 -357.92542 800.72710 0.03032 0.00000 0.00000 0.00000 + C 7.29001 3.52730 -0.37776 0.02340 0.07090 0.00281 -1123.93794 -945.26570 -1620.50337 0.00516 0.00000 0.00000 0.00000 + C 0.19736 3.55941 -0.38771 -0.00371 0.01300 0.01318 -115.19388 1714.18483 -1496.78393 -0.02022 0.00000 0.00000 0.00000 + C 1.90653 2.56280 10.33689 0.04119 0.02464 0.01598 -266.77540 -1401.63562 -1555.15178 0.02960 0.00000 0.00000 0.00000 + C 4.82467 2.61751 10.51256 -0.07016 -0.04868 -0.03225 973.49409 161.08314 1840.45623 0.01803 0.00000 0.00000 0.00000 + C 2.61917 3.79638 10.24038 0.00840 0.01300 0.03879 1567.69864 -730.91238 -1404.08915 -0.01377 0.00000 0.00000 0.00000 + C 4.05046 3.78853 10.36018 0.03323 0.02642 -0.02226 464.99903 -79.71529 1069.57324 0.00547 0.00000 0.00000 0.00000 + C 2.29815 -0.13606 -0.43564 0.03611 0.06284 -0.00735 1567.31357 -773.06334 -482.02025 0.02157 0.00000 0.00000 0.00000 + C 5.14444 -0.07611 -0.42792 0.02753 -0.10049 -0.00794 218.03161 -796.09893 252.94414 0.00505 0.00000 0.00000 0.00000 + C 3.03706 1.12231 -0.51352 -0.02785 -0.00985 0.02933 -1456.29658 184.75906 -612.06884 -0.01327 0.00000 0.00000 0.00000 + C 4.45164 1.06791 -0.49846 0.00513 0.07140 0.00352 505.93852 -597.53867 889.38269 0.01861 0.00000 0.00000 0.00000 + C 6.21179 0.13489 10.35371 0.01084 0.01755 -0.01413 -795.29834 -556.15053 306.74005 0.03819 0.00000 0.00000 0.00000 + C 0.47919 0.13880 10.34487 0.02584 -0.05178 0.03459 693.97828 1372.41188 -1127.15017 0.00872 0.00000 0.00000 0.00000 + C 6.94172 1.35166 10.39903 -0.03560 0.02742 -0.01083 952.66952 -1050.05402 -636.99718 -0.02279 0.00000 0.00000 0.00000 + C -0.18304 1.33279 10.43842 0.00136 0.04267 0.00582 639.34562 -370.81297 307.04713 0.02779 0.00000 0.00000 0.00000 + C 2.29654 2.31921 -0.30720 0.04813 0.03739 -0.03696 -1400.43860 -740.04239 212.85691 -0.02252 0.00000 0.00000 0.00000 + C 5.23255 2.31977 -0.46119 -0.09212 -0.00288 -0.01034 -1989.54891 -4.00748 -1075.00840 -0.00793 0.00000 0.00000 0.00000 + C 3.05618 3.64976 -0.45318 -0.04200 -0.11619 0.00883 91.51735 531.02954 475.70403 0.00717 0.00000 0.00000 0.00000 + C 4.42804 3.50471 -0.49503 0.05776 0.06863 0.00767 -534.15495 -904.36886 536.59884 -0.01467 0.00000 0.00000 0.00000 + C 6.18515 2.60195 10.26568 0.03430 -0.01643 0.04322 -891.41586 511.86935 1322.48853 -0.01008 0.00000 0.00000 0.00000 + C 0.56244 2.56895 10.55436 -0.08981 0.01608 -0.02764 1171.48514 159.54351 -119.20421 -0.01881 0.00000 0.00000 0.00000 + C 6.86665 3.84800 10.35197 0.02884 -0.04518 0.00472 931.33824 -537.66615 -175.33329 0.02782 0.00000 0.00000 0.00000 + C -0.26634 3.81507 10.51086 0.06970 -0.00485 -0.02583 1033.86142 673.36436 -181.80218 -0.02750 0.00000 0.00000 0.00000 +32 +time= 514.000 (fs) Energy= -186.44625 (Hartree) Temperature= 1204.568 (Given Temp.= 661.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.57927 -0.11476 -0.31727 -0.00791 -0.02557 -0.01502 -958.95462 -618.65811 504.19975 -0.00803 0.00000 0.00000 0.00000 + C 0.89059 -0.08136 -0.36973 0.00238 -0.03791 0.02234 -2418.99664 966.14808 -918.20212 -0.00401 0.00000 0.00000 0.00000 + C 7.28597 1.07632 -0.28572 0.01759 0.04721 0.00511 -153.32059 -468.51052 778.56640 -0.01108 0.00000 0.00000 0.00000 + C 0.20852 1.13097 -0.09563 -0.03232 -0.03032 -0.05433 -758.22406 855.37099 392.82531 -0.00882 0.00000 0.00000 0.00000 + C 1.92298 0.11252 10.41436 0.01190 0.00150 -0.03207 -223.48571 -159.84702 -1734.64096 -0.01692 0.00000 0.00000 0.00000 + C 4.86161 0.09505 10.19223 -0.12614 0.03506 0.05922 644.64531 1238.08951 1335.74062 -0.02752 0.00000 0.00000 0.00000 + C 2.65738 1.37256 10.41750 -0.02206 -0.04451 0.00195 274.99863 45.56166 1473.62354 0.01344 0.00000 0.00000 0.00000 + C 4.03918 1.36551 10.51208 0.07908 -0.01628 -0.04096 314.08486 1223.67897 816.46280 -0.03157 0.00000 0.00000 0.00000 + C 6.59136 2.37362 -0.45885 -0.00056 -0.09010 0.02070 -214.54861 942.97625 -294.65120 0.01936 0.00000 0.00000 0.00000 + C 0.90676 2.32001 -0.28825 -0.01859 0.03884 0.00845 893.19779 -261.86252 849.11702 0.02856 0.00000 0.00000 0.00000 + C 7.27980 3.52082 -0.39377 0.03604 0.08600 0.00658 -1021.62040 -647.98641 -1600.57750 0.01252 0.00000 0.00000 0.00000 + C 0.19606 3.57700 -0.40206 -0.00729 -0.00625 0.01611 -129.89776 1758.93915 -1434.72302 -0.02414 0.00000 0.00000 0.00000 + C 1.90558 2.54988 10.32208 0.05138 0.03768 0.01847 -95.53021 -1292.78088 -1481.26384 0.03270 0.00000 0.00000 0.00000 + C 4.83146 2.61710 10.52954 -0.07976 -0.04218 -0.03181 679.13413 -40.47358 1697.88932 0.02330 0.00000 0.00000 0.00000 + C 2.63511 3.78964 10.22802 -0.00630 0.01473 0.03951 1594.24883 -673.53031 -1236.90298 -0.01976 0.00000 0.00000 0.00000 + C 4.05646 3.78883 10.36990 0.03495 0.03047 -0.02242 599.66586 29.65018 972.19556 0.00352 0.00000 0.00000 0.00000 + C 2.31523 -0.14116 -0.44074 -0.00465 0.07370 -0.00506 1708.12728 -509.91239 -509.89686 0.01747 0.00000 0.00000 0.00000 + C 5.14775 -0.08817 -0.42573 0.01786 -0.08933 -0.00675 330.43434 -1206.36362 218.86662 0.00434 0.00000 0.00000 0.00000 + C 3.02142 1.12374 -0.51840 -0.00458 -0.01723 0.03061 -1563.58635 143.20290 -487.99630 -0.01282 0.00000 0.00000 0.00000 + C 4.45688 1.06491 -0.48946 -0.01110 0.06701 -0.00031 524.48669 -300.00861 899.26790 0.01276 0.00000 0.00000 0.00000 + C 6.20433 0.13008 10.35618 0.03463 0.01730 -0.01304 -746.45917 -480.88575 246.84333 0.04230 0.00000 0.00000 0.00000 + C 0.48716 0.15031 10.33508 0.02577 -0.06469 0.03375 796.96303 1151.78757 -978.72914 0.01387 0.00000 0.00000 0.00000 + C 6.94973 1.34234 10.39224 -0.04438 0.03387 -0.00665 800.93166 -931.52098 -678.42504 -0.02810 0.00000 0.00000 0.00000 + C -0.17662 1.33086 10.44171 -0.00360 0.05214 0.00420 641.65220 -192.91924 329.41577 0.02875 0.00000 0.00000 0.00000 + C 2.28459 2.31339 -0.30661 0.06069 0.04221 -0.03597 -1194.70972 -581.99204 59.30064 -0.01784 0.00000 0.00000 0.00000 + C 5.20896 2.31961 -0.47231 -0.06054 -0.00765 -0.00511 -2359.13899 -15.84490 -1112.13090 -0.00668 0.00000 0.00000 0.00000 + C 3.05536 3.65025 -0.44809 -0.03946 -0.12344 0.00768 -82.13261 49.12695 509.60740 0.00786 0.00000 0.00000 0.00000 + C 4.42511 3.49854 -0.48938 0.05226 0.07279 0.00505 -293.17439 -616.67757 565.40015 -0.00945 0.00000 0.00000 0.00000 + C 6.17769 2.60636 10.28062 0.05596 -0.02671 0.03890 -745.33009 441.46146 1493.85763 -0.00762 0.00000 0.00000 0.00000 + C 0.57039 2.57120 10.55204 -0.09544 0.01577 -0.02767 795.09952 225.05064 -232.59826 -0.01877 0.00000 0.00000 0.00000 + C 6.87711 3.84079 10.35042 0.02084 -0.03558 0.00658 1045.48809 -721.17330 -155.02102 0.02325 0.00000 0.00000 0.00000 + C -0.25318 3.82157 10.50799 0.06337 -0.00857 -0.02797 1315.95169 649.90348 -287.42063 -0.03087 0.00000 0.00000 0.00000 +32 +time= 515.000 (fs) Energy= -186.44221 (Hartree) Temperature= 1146.076 (Given Temp.= 661.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.56946 -0.12193 -0.31290 0.00297 -0.02074 -0.01688 -981.74349 -717.54915 437.27162 -0.00637 0.00000 0.00000 0.00000 + C 0.86674 -0.07335 -0.37789 0.03190 -0.03897 0.02154 -2384.61637 800.39834 -816.97083 -0.00465 0.00000 0.00000 0.00000 + C 7.28518 1.07362 -0.27780 0.00658 0.05109 0.00245 -79.42169 -269.53434 791.65794 -0.01478 0.00000 0.00000 0.00000 + C 0.19969 1.13819 -0.09397 -0.02937 -0.03104 -0.05312 -883.46471 721.94879 165.35290 -0.00359 0.00000 0.00000 0.00000 + C 1.92126 0.11100 10.39587 0.02543 -0.00031 -0.02708 -172.27187 -152.06161 -1848.92816 -0.01756 0.00000 0.00000 0.00000 + C 4.86280 0.10875 10.20788 -0.13061 0.02672 0.05661 119.21016 1369.72837 1565.74639 -0.02524 0.00000 0.00000 0.00000 + C 2.65919 1.37118 10.43216 -0.01940 -0.04732 -0.00424 181.45707 -138.00703 1466.66669 0.01323 0.00000 0.00000 0.00000 + C 4.04555 1.37695 10.51848 0.07291 -0.02391 -0.03785 636.18860 1144.29181 639.67274 -0.03053 0.00000 0.00000 0.00000 + C 6.58921 2.37924 -0.46092 -0.01829 -0.10453 0.01957 -214.67844 562.75679 -206.51816 0.01434 0.00000 0.00000 0.00000 + C 0.91484 2.31902 -0.27950 -0.03923 0.05027 0.00414 807.64977 -99.43684 875.24268 0.02528 0.00000 0.00000 0.00000 + C 7.27117 3.51794 -0.40934 0.04455 0.09393 0.00988 -862.99141 -287.64405 -1557.24573 0.01838 0.00000 0.00000 0.00000 + C 0.19448 3.59415 -0.41559 -0.01109 -0.02409 0.01896 -158.55881 1715.35665 -1353.87191 -0.02621 0.00000 0.00000 0.00000 + C 1.90674 2.53863 10.30817 0.05632 0.04759 0.02152 116.77834 -1124.64908 -1390.24351 0.03390 0.00000 0.00000 0.00000 + C 4.83490 2.61496 10.54504 -0.08305 -0.03367 -0.03179 344.14802 -213.57456 1549.78308 0.02709 0.00000 0.00000 0.00000 + C 2.65063 3.78358 10.21740 -0.01873 0.01586 0.03942 1552.13853 -606.09442 -1061.79260 -0.02406 0.00000 0.00000 0.00000 + C 4.06383 3.79038 10.37860 0.03312 0.03293 -0.02190 737.35374 154.69851 870.06194 0.00152 0.00000 0.00000 0.00000 + C 2.33194 -0.14318 -0.44599 -0.03792 0.07726 -0.00292 1671.61802 -201.55210 -525.54051 0.01355 0.00000 0.00000 0.00000 + C 5.15175 -0.10379 -0.42384 0.00575 -0.07154 -0.00558 400.53025 -1561.57382 188.88583 0.00311 0.00000 0.00000 0.00000 + C 3.00575 1.12445 -0.52197 0.01816 -0.02269 0.03135 -1566.54800 70.87418 -357.12195 -0.01134 0.00000 0.00000 0.00000 + C 4.46162 1.06470 -0.48058 -0.02471 0.05607 -0.00390 473.48249 -21.31647 888.85173 0.00574 0.00000 0.00000 0.00000 + C 6.19836 0.12604 10.35809 0.05307 0.01550 -0.01243 -596.42133 -404.83849 190.66695 0.04384 0.00000 0.00000 0.00000 + C 0.49610 0.15905 10.32678 0.02383 -0.07204 0.03228 894.84929 873.99838 -829.97403 0.01812 0.00000 0.00000 0.00000 + C 6.95583 1.33452 10.38525 -0.04983 0.03808 -0.00214 610.23142 -782.71496 -698.90434 -0.03111 0.00000 0.00000 0.00000 + C -0.17042 1.33109 10.44515 -0.00859 0.05697 0.00229 620.31084 23.53019 343.31877 0.02810 0.00000 0.00000 0.00000 + C 2.27526 2.30937 -0.30750 0.07039 0.04568 -0.03429 -932.92264 -402.42530 -89.28961 -0.01207 0.00000 0.00000 0.00000 + C 5.18312 2.31914 -0.48353 -0.02708 -0.01204 0.00007 -2584.17197 -47.12807 -1121.86661 -0.00384 0.00000 0.00000 0.00000 + C 3.05292 3.64566 -0.44273 -0.03546 -0.12311 0.00624 -243.61456 -459.12556 535.99810 0.00619 0.00000 0.00000 0.00000 + C 4.42436 3.49543 -0.48357 0.04270 0.07437 0.00254 -75.20914 -310.96562 580.41654 -0.00375 0.00000 0.00000 0.00000 + C 6.17262 2.60963 10.29701 0.07215 -0.03498 0.03414 -507.56261 327.12744 1638.67370 -0.00507 0.00000 0.00000 0.00000 + C 0.57434 2.57407 10.54860 -0.09340 0.01521 -0.02804 394.41438 287.62342 -344.05857 -0.01795 0.00000 0.00000 0.00000 + C 6.88832 3.83219 10.34916 0.01306 -0.02421 0.00849 1120.60345 -860.19606 -126.39429 0.01822 0.00000 0.00000 0.00000 + C -0.23755 3.82765 10.50399 0.05392 -0.01240 -0.02953 1563.23270 608.05465 -399.54682 -0.03249 0.00000 0.00000 0.00000 +32 +time= 516.000 (fs) Energy= -186.44212 (Hartree) Temperature= 1098.109 (Given Temp.= 661.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.55991 -0.12985 -0.30928 0.01457 -0.01453 -0.01840 -955.18522 -792.15447 361.64094 -0.00380 0.00000 0.00000 0.00000 + C 0.84456 -0.06707 -0.38506 0.05543 -0.03661 0.02075 -2218.80720 628.74488 -716.57167 -0.00406 0.00000 0.00000 0.00000 + C 7.28467 1.07306 -0.26990 -0.00561 0.05171 -0.00036 -51.24769 -55.89786 790.15170 -0.01723 0.00000 0.00000 0.00000 + C 0.18978 1.14403 -0.09452 -0.02401 -0.02928 -0.05134 -991.08978 584.00425 -55.05909 0.00066 0.00000 0.00000 0.00000 + C 1.92060 0.10948 10.37654 0.03766 -0.00180 -0.02132 -65.37122 -151.08740 -1933.00488 -0.01695 0.00000 0.00000 0.00000 + C 4.85862 0.12334 10.22564 -0.12397 0.01787 0.05372 -418.59877 1459.34293 1775.21533 -0.02263 0.00000 0.00000 0.00000 + C 2.66018 1.36787 10.44644 -0.01474 -0.04691 -0.01038 99.15504 -330.17917 1427.82764 0.01161 0.00000 0.00000 0.00000 + C 4.05481 1.38724 10.52323 0.06067 -0.03168 -0.03432 926.11709 1029.41329 474.98628 -0.02729 0.00000 0.00000 0.00000 + C 6.58635 2.38050 -0.46215 -0.02997 -0.10904 0.01843 -286.62441 125.49793 -123.13956 0.00801 0.00000 0.00000 0.00000 + C 0.92119 2.32010 -0.27070 -0.05663 0.05693 -0.00002 634.80824 108.36498 879.45881 0.02051 0.00000 0.00000 0.00000 + C 7.26449 3.51896 -0.42428 0.04764 0.09243 0.01263 -667.50296 102.09340 -1493.90402 0.02199 0.00000 0.00000 0.00000 + C 0.19246 3.61007 -0.42816 -0.01477 -0.04003 0.02154 -201.73936 1591.38104 -1256.22356 -0.02628 0.00000 0.00000 0.00000 + C 1.91021 2.52950 10.29536 0.05595 0.05417 0.02515 346.20885 -912.88453 -1281.56224 0.03308 0.00000 0.00000 0.00000 + C 4.83489 2.61148 10.55901 -0.07866 -0.02329 -0.03231 -1.75398 -348.63507 1396.64882 0.02911 0.00000 0.00000 0.00000 + C 2.66516 3.77826 10.20855 -0.02837 0.01642 0.03870 1452.53511 -532.10933 -884.44044 -0.02656 0.00000 0.00000 0.00000 + C 4.07246 3.79325 10.38627 0.02779 0.03386 -0.02082 862.47906 287.59273 767.46064 -0.00022 0.00000 0.00000 0.00000 + C 2.34686 -0.14199 -0.45129 -0.06270 0.07193 -0.00076 1491.53986 118.48450 -529.81629 0.00986 0.00000 0.00000 0.00000 + C 5.15593 -0.12211 -0.42221 -0.00731 -0.04890 -0.00433 418.28031 -1832.33757 163.25045 0.00160 0.00000 0.00000 0.00000 + C 2.99106 1.12421 -0.52420 0.03891 -0.02552 0.03156 -1469.09549 -23.27062 -223.18023 -0.00862 0.00000 0.00000 0.00000 + C 4.46527 1.06679 -0.47198 -0.03570 0.04017 -0.00717 365.12207 209.13297 859.85200 -0.00167 0.00000 0.00000 0.00000 + C 6.19467 0.12268 10.35945 0.06338 0.01293 -0.01231 -369.87112 -335.29613 136.87957 0.04250 0.00000 0.00000 0.00000 + C 0.50590 0.16471 10.31993 0.01975 -0.07316 0.03048 979.56373 565.55256 -685.31471 0.02110 0.00000 0.00000 0.00000 + C 6.95980 1.32837 10.37828 -0.05179 0.04037 0.00252 396.76979 -614.95391 -697.45023 -0.03163 0.00000 0.00000 0.00000 + C -0.16466 1.33366 10.44862 -0.01285 0.05642 -0.00005 575.95840 257.02106 347.73906 0.02590 0.00000 0.00000 0.00000 + C 2.26896 2.30728 -0.30979 0.07577 0.04760 -0.03207 -630.38493 -209.02874 -228.67876 -0.00583 0.00000 0.00000 0.00000 + C 5.15655 2.31818 -0.49458 0.00555 -0.01555 0.00502 -2657.49565 -95.84382 -1105.13414 0.00052 0.00000 0.00000 0.00000 + C 3.04906 3.63608 -0.43719 -0.03134 -0.11413 0.00449 -385.60887 -957.67062 553.78138 0.00233 0.00000 0.00000 0.00000 + C 4.42537 3.49542 -0.47775 0.03003 0.07272 0.00025 101.14050 -1.18518 582.36236 0.00199 0.00000 0.00000 0.00000 + C 6.17058 2.61142 10.31455 0.08125 -0.04116 0.02953 -204.03377 178.76005 1754.82812 -0.00288 0.00000 0.00000 0.00000 + C 0.57439 2.57753 10.54406 -0.08392 0.01420 -0.02883 5.28764 345.86282 -454.06481 -0.01626 0.00000 0.00000 0.00000 + C 6.89989 3.82272 10.34826 0.00608 -0.01212 0.01039 1157.79358 -946.98310 -89.67480 0.01328 0.00000 0.00000 0.00000 + C -0.21993 3.83313 10.49884 0.04192 -0.01606 -0.03046 1761.65116 548.26813 -514.86368 -0.03217 0.00000 0.00000 0.00000 +32 +time= 517.000 (fs) Energy= -186.44631 (Hartree) Temperature= 1071.413 (Given Temp.= 660.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.55113 -0.13822 -0.30649 0.02577 -0.00730 -0.01956 -877.67278 -836.87059 279.52964 -0.00045 0.00000 0.00000 0.00000 + C 0.82505 -0.06240 -0.39124 0.07355 -0.03122 0.01994 -1950.38088 467.06484 -618.21685 -0.00284 0.00000 0.00000 0.00000 + C 7.28393 1.07463 -0.26216 -0.01828 0.04945 -0.00324 -73.27004 156.95697 773.94905 -0.01814 0.00000 0.00000 0.00000 + C 0.17907 1.14856 -0.09717 -0.01629 -0.02562 -0.04912 -1070.93296 453.18036 -264.30888 0.00412 0.00000 0.00000 0.00000 + C 1.92150 0.10793 10.35670 0.04780 -0.00311 -0.01506 90.10696 -155.63769 -1984.25527 -0.01511 0.00000 0.00000 0.00000 + C 4.84943 0.13840 10.24526 -0.10613 0.00807 0.05030 -918.56868 1505.33275 1962.16460 -0.01988 0.00000 0.00000 0.00000 + C 2.66055 1.36271 10.46003 -0.00885 -0.04317 -0.01651 36.92884 -516.15842 1358.70521 0.00881 0.00000 0.00000 0.00000 + C 4.06638 1.39605 10.52648 0.04314 -0.03920 -0.03038 1157.33716 880.46414 325.56802 -0.02180 0.00000 0.00000 0.00000 + C 6.58231 2.37726 -0.46260 -0.03477 -0.10313 0.01719 -404.04851 -323.44487 -45.33278 0.00078 0.00000 0.00000 0.00000 + C 0.92510 2.32350 -0.26207 -0.06890 0.05914 -0.00409 391.01991 339.51198 862.96217 0.01435 0.00000 0.00000 0.00000 + C 7.25989 3.52375 -0.43842 0.04524 0.08123 0.01490 -459.91398 478.79579 -1414.29749 0.02314 0.00000 0.00000 0.00000 + C 0.18988 3.62405 -0.43960 -0.01796 -0.05369 0.02372 -258.47485 1397.73885 -1144.54260 -0.02435 0.00000 0.00000 0.00000 + C 1.91590 2.52276 10.28381 0.05108 0.05732 0.02927 568.91402 -673.98269 -1154.61819 0.03027 0.00000 0.00000 0.00000 + C 4.83165 2.60710 10.57139 -0.06632 -0.01116 -0.03332 -323.93046 -437.51861 1238.24595 0.02913 0.00000 0.00000 0.00000 + C 2.67825 3.77371 10.20146 -0.03489 0.01659 0.03751 1309.22266 -454.92169 -709.41075 -0.02732 0.00000 0.00000 0.00000 + C 4.08206 3.79746 10.39295 0.01942 0.03317 -0.01934 960.22818 420.92611 667.88528 -0.00152 0.00000 0.00000 0.00000 + C 2.35893 -0.13789 -0.45652 -0.07971 0.05793 0.00155 1206.89079 410.91252 -523.05122 0.00623 0.00000 0.00000 0.00000 + C 5.15974 -0.14210 -0.42078 -0.01956 -0.02347 -0.00296 380.53812 -1998.46423 142.48291 0.00014 0.00000 0.00000 0.00000 + C 2.97824 1.12294 -0.52510 0.05643 -0.02528 0.03132 -1282.33316 -127.34719 -89.75265 -0.00460 0.00000 0.00000 0.00000 + C 4.46739 1.07049 -0.46383 -0.04435 0.02145 -0.01000 212.10463 369.78918 814.45171 -0.00879 0.00000 0.00000 0.00000 + C 6.19363 0.11992 10.36029 0.06459 0.01023 -0.01248 -103.37994 -276.05780 83.90888 0.03833 0.00000 0.00000 0.00000 + C 0.51632 0.16726 10.31445 0.01382 -0.06818 0.02854 1042.17223 255.34708 -547.65599 0.02260 0.00000 0.00000 0.00000 + C 6.96157 1.32399 10.37154 -0.05033 0.04106 0.00719 177.23748 -438.14263 -674.10334 -0.02973 0.00000 0.00000 0.00000 + C -0.15953 1.33850 10.45204 -0.01613 0.05045 -0.00293 512.58534 483.30986 341.05008 0.02236 0.00000 0.00000 0.00000 + C 2.26587 2.30718 -0.31335 0.07555 0.04758 -0.02933 -308.28558 -10.14685 -355.76177 0.00026 0.00000 0.00000 0.00000 + C 5.13070 2.31661 -0.50522 0.03523 -0.01741 0.00952 -2585.17001 -157.74275 -1063.94957 0.00575 0.00000 0.00000 0.00000 + C 3.04400 3.62201 -0.43157 -0.02745 -0.09652 0.00236 -506.77726 -1407.27858 561.84397 -0.00302 0.00000 0.00000 0.00000 + C 4.42759 3.49838 -0.47203 0.01543 0.06689 -0.00189 222.24765 296.69083 572.54063 0.00743 0.00000 0.00000 0.00000 + C 6.17190 2.61149 10.33299 0.08273 -0.04532 0.02545 132.56496 6.82448 1843.06562 -0.00130 0.00000 0.00000 0.00000 + C 0.57100 2.58151 10.53842 -0.06806 0.01253 -0.02998 -338.53102 397.57581 -563.67421 -0.01363 0.00000 0.00000 0.00000 + C 6.91150 3.81293 10.34781 0.00034 -0.00007 0.01221 1161.08379 -978.96766 -45.42669 0.00869 0.00000 0.00000 0.00000 + C -0.20093 3.83786 10.49254 0.02782 -0.01922 -0.03068 1900.48740 472.26070 -629.99545 -0.02990 0.00000 0.00000 0.00000 +32 +time= 518.000 (fs) Energy= -186.45299 (Hartree) Temperature= 1061.036 (Given Temp.= 660.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54360 -0.14670 -0.30455 0.03524 0.00061 -0.02033 -752.63299 -847.97180 193.27633 0.00327 0.00000 0.00000 0.00000 + C 0.80899 -0.05911 -0.39647 0.08681 -0.02375 0.01909 -1605.98031 328.94176 -522.84476 -0.00158 0.00000 0.00000 0.00000 + C 7.28247 1.07819 -0.25472 -0.03043 0.04461 -0.00608 -146.34631 355.59977 743.34138 -0.01741 0.00000 0.00000 0.00000 + C 0.16793 1.15194 -0.10176 -0.00679 -0.02070 -0.04654 -1113.53824 338.30113 -459.19800 0.00694 0.00000 0.00000 0.00000 + C 1.92434 0.10628 10.33669 0.05507 -0.00440 -0.00851 283.50408 -164.85050 -2001.35938 -0.01224 0.00000 0.00000 0.00000 + C 4.83611 0.15344 10.26649 -0.07890 -0.00311 0.04584 -1331.84847 1504.59253 2123.80538 -0.01705 0.00000 0.00000 0.00000 + C 2.66055 1.35590 10.47264 -0.00252 -0.03631 -0.02257 -0.07102 -681.08220 1260.74829 0.00509 0.00000 0.00000 0.00000 + C 4.07946 1.40305 10.52842 0.02143 -0.04573 -0.02602 1307.74988 700.45590 194.04699 -0.01430 0.00000 0.00000 0.00000 + C 6.57693 2.36989 -0.46234 -0.03386 -0.08843 0.01568 -537.12325 -737.83361 25.94656 -0.00675 0.00000 0.00000 0.00000 + C 0.92610 2.32923 -0.25380 -0.07484 0.05756 -0.00816 100.59066 573.69022 826.88227 0.00699 0.00000 0.00000 0.00000 + C 7.25725 3.53175 -0.45164 0.03855 0.06211 0.01679 -264.65102 800.14580 -1321.68179 0.02217 0.00000 0.00000 0.00000 + C 0.18662 3.63551 -0.44982 -0.02012 -0.06451 0.02552 -326.09823 1146.91445 -1021.93755 -0.02072 0.00000 0.00000 0.00000 + C 1.92355 2.51852 10.27372 0.04310 0.05714 0.03357 765.01016 -424.56188 -1009.09159 0.02575 0.00000 0.00000 0.00000 + C 4.82577 2.60237 10.58213 -0.04723 0.00249 -0.03458 -587.78207 -473.35953 1074.25531 0.02718 0.00000 0.00000 0.00000 + C 2.68962 3.76994 10.19606 -0.03832 0.01655 0.03597 1137.26385 -376.91536 -540.19555 -0.02655 0.00000 0.00000 0.00000 + C 4.09224 3.80293 10.39869 0.00875 0.03077 -0.01749 1018.10026 547.10821 573.84554 -0.00236 0.00000 0.00000 0.00000 + C 2.36747 -0.13150 -0.46157 -0.09069 0.03716 0.00412 853.96084 638.53542 -504.99461 0.00238 0.00000 0.00000 0.00000 + C 5.16266 -0.16259 -0.41951 -0.02930 0.00294 -0.00147 292.03945 -2049.61464 127.17133 -0.00105 0.00000 0.00000 0.00000 + C 2.96801 1.12066 -0.52470 0.07001 -0.02200 0.03076 -1022.91491 -227.83239 40.30811 0.00043 0.00000 0.00000 0.00000 + C 4.46765 1.07498 -0.45628 -0.05086 0.00211 -0.01232 26.03417 449.20000 755.30905 -0.01496 0.00000 0.00000 0.00000 + C 6.19526 0.11764 10.36060 0.05788 0.00778 -0.01240 163.00819 -228.06053 30.99776 0.03181 0.00000 0.00000 0.00000 + C 0.52707 0.16697 10.31027 0.00702 -0.05806 0.02650 1075.31034 -29.10708 -418.73242 0.02249 0.00000 0.00000 0.00000 + C 6.96124 1.32138 10.36524 -0.04567 0.04037 0.01176 -32.48060 -260.45146 -629.63145 -0.02575 0.00000 0.00000 0.00000 + C -0.15518 1.34528 10.45525 -0.01839 0.03990 -0.00629 435.16737 678.74023 321.42020 0.01782 0.00000 0.00000 0.00000 + C 2.26595 2.30902 -0.31802 0.06896 0.04495 -0.02611 7.50446 184.58876 -467.72747 0.00571 0.00000 0.00000 0.00000 + C 5.10686 2.31435 -0.51523 0.06037 -0.01696 0.01355 -2383.22377 -225.40578 -1001.18115 0.01095 0.00000 0.00000 0.00000 + C 3.03792 3.60430 -0.42598 -0.02328 -0.07158 -0.00017 -607.62772 -1770.35647 558.87870 -0.00876 0.00000 0.00000 0.00000 + C 4.43040 3.50402 -0.46651 0.00011 0.05592 -0.00394 280.35132 563.51593 551.98907 0.01239 0.00000 0.00000 0.00000 + C 6.17658 2.60970 10.35204 0.07712 -0.04728 0.02183 467.81332 -178.60079 1905.77531 -0.00034 0.00000 0.00000 0.00000 + C 0.56491 2.58591 10.53168 -0.04768 0.01013 -0.03121 -609.18371 439.87716 -673.63106 -0.01013 0.00000 0.00000 0.00000 + C 6.92287 3.80335 10.34786 -0.00403 0.01135 0.01386 1136.46404 -957.30618 5.51589 0.00444 0.00000 0.00000 0.00000 + C -0.18121 3.84169 10.48513 0.01228 -0.02155 -0.03024 1971.63022 383.10292 -741.30670 -0.02586 0.00000 0.00000 0.00000 +32 +time= 519.000 (fs) Energy= -186.45921 (Hartree) Temperature= 1050.189 (Given Temp.= 660.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53771 -0.15494 -0.30350 0.04181 0.00893 -0.02066 -589.22332 -823.40873 105.22456 0.00678 0.00000 0.00000 0.00000 + C 0.79689 -0.05687 -0.40078 0.09555 -0.01560 0.01812 -1209.91225 223.45360 -431.36895 -0.00067 0.00000 0.00000 0.00000 + C 7.27980 1.08347 -0.24773 -0.04085 0.03743 -0.00867 -266.67969 528.35266 699.11061 -0.01515 0.00000 0.00000 0.00000 + C 0.15681 1.15439 -0.10813 0.00365 -0.01517 -0.04375 -1112.22586 245.00114 -637.20530 0.00919 0.00000 0.00000 0.00000 + C 1.92935 0.10449 10.31685 0.05882 -0.00558 -0.00191 500.87938 -178.51709 -1984.04295 -0.00865 0.00000 0.00000 0.00000 + C 4.81992 0.16797 10.28905 -0.04553 -0.01591 0.03999 -1619.11975 1452.71544 2255.53416 -0.01406 0.00000 0.00000 0.00000 + C 2.66045 1.34779 10.48399 0.00359 -0.02685 -0.02838 -10.32983 -811.51734 1135.78411 0.00069 0.00000 0.00000 0.00000 + C 4.09307 1.40801 10.52925 -0.00275 -0.05011 -0.02123 1361.18415 495.60225 82.78315 -0.00522 0.00000 0.00000 0.00000 + C 6.57032 2.35909 -0.46145 -0.02949 -0.06776 0.01372 -661.30543 -1079.48331 89.19690 -0.01386 0.00000 0.00000 0.00000 + C 0.92403 2.33717 -0.24608 -0.07440 0.05283 -0.01237 -207.38073 793.64720 771.99446 -0.00118 0.00000 0.00000 0.00000 + C 7.25624 3.54208 -0.46382 0.02949 0.03822 0.01839 -100.41347 1032.74696 -1218.82690 0.01984 0.00000 0.00000 0.00000 + C 0.18262 3.64405 -0.45873 -0.02076 -0.07168 0.02700 -399.68490 853.80893 -891.23355 -0.01586 0.00000 0.00000 0.00000 + C 1.93276 2.51671 10.26526 0.03342 0.05388 0.03760 921.00733 -180.35177 -845.89671 0.01986 0.00000 0.00000 0.00000 + C 4.81812 2.59786 10.59118 -0.02383 0.01674 -0.03564 -765.20470 -450.90147 905.13572 0.02341 0.00000 0.00000 0.00000 + C 2.69914 3.76695 10.19226 -0.03886 0.01646 0.03419 951.31433 -299.59529 -379.40917 -0.02447 0.00000 0.00000 0.00000 + C 4.10251 3.80952 10.40356 -0.00323 0.02661 -0.01548 1027.31330 658.43049 487.46895 -0.00285 0.00000 0.00000 0.00000 + C 2.37208 -0.12376 -0.46632 -0.09747 0.01298 0.00682 461.66996 773.55444 -475.09978 -0.00186 0.00000 0.00000 0.00000 + C 5.16431 -0.18243 -0.41833 -0.03526 0.02891 0.00019 164.89220 -1984.26022 117.80406 -0.00181 0.00000 0.00000 0.00000 + C 2.96091 1.11755 -0.52305 0.07930 -0.01622 0.03002 -710.57773 -311.68851 164.74807 0.00585 0.00000 0.00000 0.00000 + C 4.46583 1.07944 -0.44943 -0.05509 -0.01581 -0.01405 -182.15111 446.10999 685.31490 -0.01962 0.00000 0.00000 0.00000 + C 6.19921 0.11574 10.36040 0.04589 0.00568 -0.01167 394.96910 -190.36927 -20.45842 0.02371 0.00000 0.00000 0.00000 + C 0.53783 0.16432 10.30727 0.00045 -0.04433 0.02436 1075.99199 -265.27235 -299.74297 0.02084 0.00000 0.00000 0.00000 + C 6.95906 1.32049 10.35959 -0.03831 0.03829 0.01607 -217.95745 -88.95400 -565.28322 -0.02015 0.00000 0.00000 0.00000 + C -0.15169 1.35352 10.45812 -0.01977 0.02608 -0.00998 348.81848 823.88277 287.31836 0.01264 0.00000 0.00000 0.00000 + C 2.26884 2.31266 -0.32365 0.05631 0.03906 -0.02236 288.76438 363.18033 -562.15717 0.01019 0.00000 0.00000 0.00000 + C 5.08612 2.31146 -0.52443 0.07996 -0.01398 0.01704 -2074.79144 -288.74746 -919.86450 0.01516 0.00000 0.00000 0.00000 + C 3.03105 3.58414 -0.42055 -0.01799 -0.04147 -0.00306 -686.78634 -2016.38235 543.57202 -0.01374 0.00000 0.00000 0.00000 + C 4.43313 3.51179 -0.46129 -0.01483 0.03946 -0.00594 273.51670 777.02873 521.48744 0.01674 0.00000 0.00000 0.00000 + C 6.18428 2.60603 10.37149 0.06598 -0.04676 0.01843 770.37061 -366.91246 1945.17739 0.00019 0.00000 0.00000 0.00000 + C 0.55703 2.59060 10.52385 -0.02479 0.00688 -0.03225 -787.86753 469.75127 -783.49602 -0.00594 0.00000 0.00000 0.00000 + C 6.93377 3.79449 10.34848 -0.00716 0.02160 0.01521 1090.45800 -886.06350 61.88869 0.00036 0.00000 0.00000 0.00000 + C -0.16151 3.84454 10.47667 -0.00403 -0.02272 -0.02917 1970.46161 285.15890 -845.45794 -0.02034 0.00000 0.00000 0.00000 +32 +time= 520.000 (fs) Energy= -186.46254 (Hartree) Temperature= 1020.934 (Given Temp.= 659.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53370 -0.16256 -0.30332 0.04454 0.01739 -0.02062 -401.48005 -762.73017 17.87734 0.00953 0.00000 0.00000 0.00000 + C 0.78904 -0.05534 -0.40423 0.09990 -0.00817 0.01694 -784.95517 153.28606 -344.88364 -0.00035 0.00000 0.00000 0.00000 + C 7.27555 1.09012 -0.24130 -0.04821 0.02809 -0.01096 -425.17144 665.20201 643.07332 -0.01166 0.00000 0.00000 0.00000 + C 0.14616 1.15615 -0.11610 0.01388 -0.00957 -0.04079 -1064.52291 175.97108 -796.69970 0.01074 0.00000 0.00000 0.00000 + C 1.93660 0.10253 10.29752 0.05855 -0.00650 0.00444 725.71335 -196.00149 -1933.35576 -0.00473 0.00000 0.00000 0.00000 + C 4.80235 0.18142 10.31257 -0.00981 -0.03019 0.03285 -1756.78407 1345.02072 2351.80371 -0.01074 0.00000 0.00000 0.00000 + C 2.66049 1.33882 10.49386 0.00902 -0.01562 -0.03376 4.61960 -896.94559 986.58612 -0.00406 0.00000 0.00000 0.00000 + C 4.10617 1.41078 10.52919 -0.02734 -0.05090 -0.01614 1309.82336 276.85231 -6.20749 0.00477 0.00000 0.00000 0.00000 + C 6.56270 2.34586 -0.46003 -0.02393 -0.04422 0.01136 -761.88483 -1323.65649 142.38599 -0.01980 0.00000 0.00000 0.00000 + C 0.91899 2.34703 -0.23910 -0.06858 0.04550 -0.01675 -504.30198 985.39755 698.73549 -0.00957 0.00000 0.00000 0.00000 + C 7.25647 3.55366 -0.47490 0.01981 0.01301 0.01974 22.71144 1157.93713 -1108.02700 0.01697 0.00000 0.00000 0.00000 + C 0.17789 3.64942 -0.46628 -0.01946 -0.07452 0.02823 -472.41142 536.58451 -755.01830 -0.01032 0.00000 0.00000 0.00000 + C 1.94306 2.51716 10.25858 0.02315 0.04806 0.04106 1029.97363 44.43144 -667.85938 0.01307 0.00000 0.00000 0.00000 + C 4.80972 2.59417 10.59851 0.00081 0.03027 -0.03621 -839.67261 -369.40040 733.15148 0.01809 0.00000 0.00000 0.00000 + C 2.70679 3.76471 10.18997 -0.03693 0.01636 0.03221 764.95906 -223.73150 -229.02757 -0.02137 0.00000 0.00000 0.00000 + C 4.11235 3.81699 10.40766 -0.01532 0.02079 -0.01340 983.85398 747.36894 409.96038 -0.00312 0.00000 0.00000 0.00000 + C 2.37259 -0.11573 -0.47065 -0.10112 -0.01091 0.00957 51.02049 803.60223 -433.35643 -0.00647 0.00000 0.00000 0.00000 + C 5.16447 -0.20051 -0.41718 -0.03691 0.05325 0.00184 16.40618 -1807.93718 115.02416 -0.00214 0.00000 0.00000 0.00000 + C 2.95724 1.11386 -0.52023 0.08385 -0.00904 0.02918 -366.53702 -368.55694 282.11682 0.01097 0.00000 0.00000 0.00000 + C 4.46182 1.08312 -0.44335 -0.05669 -0.03071 -0.01518 -401.17382 368.51753 607.76634 -0.02260 0.00000 0.00000 0.00000 + C 6.20491 0.11412 10.35972 0.03162 0.00393 -0.01007 570.28376 -161.63316 -67.46469 0.01480 0.00000 0.00000 0.00000 + C 0.54829 0.15994 10.30535 -0.00484 -0.02880 0.02203 1046.07320 -438.02519 -191.74732 0.01788 0.00000 0.00000 0.00000 + C 6.95539 1.32119 10.35476 -0.02886 0.03473 0.01998 -367.56501 69.65180 -483.19949 -0.01349 0.00000 0.00000 0.00000 + C -0.14911 1.36258 10.46050 -0.02047 0.01075 -0.01372 258.01040 905.80774 238.10998 0.00716 0.00000 0.00000 0.00000 + C 2.27393 2.31777 -0.33001 0.03882 0.02941 -0.01820 509.64454 511.56963 -636.72691 0.01364 0.00000 0.00000 0.00000 + C 5.06924 2.30809 -0.53267 0.09348 -0.00903 0.02006 -1687.79393 -337.17570 -823.37635 0.01761 0.00000 0.00000 0.00000 + C 3.02365 3.56288 -0.41540 -0.01108 -0.00863 -0.00614 -739.78778 -2125.79377 514.98737 -0.01686 0.00000 0.00000 0.00000 + C 4.43518 3.52094 -0.45647 -0.02838 0.01827 -0.00795 205.04829 914.83837 481.82306 0.02032 0.00000 0.00000 0.00000 + C 6.19445 2.60057 10.39112 0.05114 -0.04335 0.01495 1016.41144 -546.58299 1962.78036 0.00052 0.00000 0.00000 0.00000 + C 0.54838 2.59544 10.51493 -0.00140 0.00279 -0.03282 -865.56055 483.88453 -891.80364 -0.00132 0.00000 0.00000 0.00000 + C 6.94406 3.78677 10.34970 -0.00928 0.03012 0.01622 1029.14121 -771.94602 121.96332 -0.00373 0.00000 0.00000 0.00000 + C -0.14255 3.84638 10.46728 -0.02032 -0.02245 -0.02754 1895.90866 184.19305 -939.39155 -0.01372 0.00000 0.00000 0.00000 +32 +time= 521.000 (fs) Energy= -186.46216 (Hartree) Temperature= 964.417 (Given Temp.= 659.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53162 -0.16923 -0.30399 0.04314 0.02555 -0.02020 -207.15506 -667.07676 -66.61504 0.01117 0.00000 0.00000 0.00000 + C 0.78551 -0.05419 -0.40688 0.09986 -0.00259 0.01553 -352.96666 115.01435 -264.74881 -0.00063 0.00000 0.00000 0.00000 + C 7.26948 1.09770 -0.23553 -0.05133 0.01681 -0.01275 -607.30279 757.67155 577.41981 -0.00736 0.00000 0.00000 0.00000 + C 0.13643 1.15746 -0.12546 0.02279 -0.00425 -0.03769 -973.21312 131.28118 -936.56883 0.01143 0.00000 0.00000 0.00000 + C 1.94600 0.10037 10.27899 0.05425 -0.00703 0.01033 940.14744 -216.04694 -1852.12587 -0.00090 0.00000 0.00000 0.00000 + C 4.78496 0.19320 10.33665 0.02487 -0.04531 0.02493 -1739.18077 1178.22389 2408.41166 -0.00700 0.00000 0.00000 0.00000 + C 2.66091 1.32951 10.50203 0.01357 -0.00358 -0.03854 41.19012 -931.14492 816.96946 -0.00874 0.00000 0.00000 0.00000 + C 4.11773 1.41139 10.52847 -0.05002 -0.04691 -0.01088 1155.85014 60.78972 -71.71213 0.01466 0.00000 0.00000 0.00000 + C 6.55436 2.33125 -0.45819 -0.01892 -0.02012 0.00863 -834.24018 -1460.20165 183.86919 -0.02388 0.00000 0.00000 0.00000 + C 0.91132 2.35841 -0.23302 -0.05895 0.03602 -0.02114 -766.65181 1138.19172 607.69869 -0.01753 0.00000 0.00000 0.00000 + C 7.25749 3.56539 -0.48482 0.01073 -0.01076 0.02085 102.57836 1172.96157 -991.53987 0.01409 0.00000 0.00000 0.00000 + C 0.17253 3.65158 -0.47244 -0.01616 -0.07264 0.02926 -536.06136 215.95015 -615.54592 -0.00457 0.00000 0.00000 0.00000 + C 1.95396 2.51954 10.25379 0.01306 0.04029 0.04370 1090.47718 238.41666 -479.05776 0.00587 0.00000 0.00000 0.00000 + C 4.80163 2.59182 10.60413 0.02368 0.04131 -0.03608 -808.87333 -234.20903 561.84222 0.01161 0.00000 0.00000 0.00000 + C 2.71268 3.76321 10.18907 -0.03306 0.01627 0.03009 589.78641 -149.88099 -90.58101 -0.01750 0.00000 0.00000 0.00000 + C 4.12125 3.82507 10.41108 -0.02637 0.01357 -0.01131 889.41401 807.45883 341.99320 -0.00317 0.00000 0.00000 0.00000 + C 2.36898 -0.10840 -0.47446 -0.10189 -0.03120 0.01218 -361.85879 732.92799 -380.32031 -0.01135 0.00000 0.00000 0.00000 + C 5.16313 -0.21584 -0.41600 -0.03463 0.07477 0.00344 -134.20468 -1532.25539 118.69244 -0.00209 0.00000 0.00000 0.00000 + C 2.95711 1.10993 -0.51631 0.08335 -0.00195 0.02819 -13.48359 -393.27251 391.49287 0.01514 0.00000 0.00000 0.00000 + C 4.45563 1.08544 -0.43809 -0.05516 -0.04138 -0.01585 -618.54798 231.55348 526.08409 -0.02395 0.00000 0.00000 0.00000 + C 6.21172 0.11272 10.35866 0.01744 0.00245 -0.00750 680.27908 -140.38586 -106.25249 0.00583 0.00000 0.00000 0.00000 + C 0.55822 0.15453 10.30439 -0.00824 -0.01312 0.01942 992.20429 -540.84836 -95.94740 0.01393 0.00000 0.00000 0.00000 + C 6.95066 1.32327 10.35090 -0.01789 0.02946 0.02337 -472.86619 208.59449 -386.19151 -0.00620 0.00000 0.00000 0.00000 + C -0.14745 1.37178 10.46225 -0.02046 -0.00455 -0.01722 166.35936 919.89847 174.49284 0.00161 0.00000 0.00000 0.00000 + C 2.28044 2.32392 -0.33691 0.01838 0.01604 -0.01379 650.88296 614.44244 -689.96653 0.01625 0.00000 0.00000 0.00000 + C 5.05671 2.30446 -0.53981 0.10080 -0.00332 0.02272 -1252.37605 -362.88539 -714.93073 0.01782 0.00000 0.00000 0.00000 + C 3.01605 3.54197 -0.41067 -0.00252 0.02471 -0.00918 -760.60927 -2091.39102 473.13030 -0.01748 0.00000 0.00000 0.00000 + C 4.43601 3.53053 -0.45214 -0.03957 -0.00562 -0.00993 82.98419 959.20941 433.67078 0.02295 0.00000 0.00000 0.00000 + C 6.20636 2.59352 10.41072 0.03443 -0.03666 0.01121 1191.20287 -705.01422 1959.33853 0.00088 0.00000 0.00000 0.00000 + C 0.53995 2.60024 10.50497 0.02076 -0.00209 -0.03279 -842.88102 479.40056 -996.18057 0.00342 0.00000 0.00000 0.00000 + C 6.95364 3.78053 10.35154 -0.01066 0.03649 0.01693 957.80466 -624.22081 183.89453 -0.00790 0.00000 0.00000 0.00000 + C -0.12504 3.84725 10.45707 -0.03564 -0.02059 -0.02551 1751.31157 86.84739 -1020.71583 -0.00640 0.00000 0.00000 0.00000 +32 +time= 522.000 (fs) Energy= -186.45904 (Hartree) Temperature= 884.792 (Given Temp.= 659.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53138 -0.17463 -0.30545 0.03798 0.03302 -0.01950 -24.55817 -539.73140 -146.33541 0.01166 0.00000 0.00000 0.00000 + C 0.78617 -0.05318 -0.40880 0.09553 0.00057 0.01390 65.14165 100.42272 -192.36907 -0.00140 0.00000 0.00000 0.00000 + C 7.26154 1.10569 -0.23048 -0.04946 0.00398 -0.01404 -794.23111 799.12510 505.15284 -0.00274 0.00000 0.00000 0.00000 + C 0.12797 1.15856 -0.13603 0.02944 0.00055 -0.03446 -846.16394 109.36544 -1056.53868 0.01109 0.00000 0.00000 0.00000 + C 1.95728 0.09800 10.26155 0.04625 -0.00692 0.01561 1127.26771 -236.97436 -1744.69881 0.00250 0.00000 0.00000 0.00000 + C 4.76920 0.20273 10.36090 0.05585 -0.05992 0.01682 -1576.59106 952.50238 2424.37426 -0.00285 0.00000 0.00000 0.00000 + C 2.66185 1.32038 10.50834 0.01720 0.00841 -0.04255 94.88448 -912.72714 631.48545 -0.01287 0.00000 0.00000 0.00000 + C 4.12685 1.41007 10.52734 -0.06865 -0.03782 -0.00583 911.83721 -131.88055 -113.41589 0.02342 0.00000 0.00000 0.00000 + C 6.54555 2.31635 -0.45606 -0.01531 0.00311 0.00562 -881.51755 -1490.23806 212.37093 -0.02575 0.00000 0.00000 0.00000 + C 0.90153 2.37085 -0.22802 -0.04715 0.02469 -0.02536 -978.90968 1244.18606 500.28863 -0.02435 0.00000 0.00000 0.00000 + C 7.25892 3.57626 -0.49354 0.00280 -0.03128 0.02165 142.56581 1087.74089 -871.84205 0.01139 0.00000 0.00000 0.00000 + C 0.16671 3.65071 -0.47719 -0.01108 -0.06604 0.03003 -582.68541 -86.71255 -474.96991 0.00111 0.00000 0.00000 0.00000 + C 1.96501 2.52348 10.25095 0.00355 0.03124 0.04533 1104.99676 393.60984 -284.68449 -0.00119 0.00000 0.00000 0.00000 + C 4.79479 2.59124 10.60809 0.04242 0.04819 -0.03528 -684.04684 -58.14089 395.38398 0.00441 0.00000 0.00000 0.00000 + C 2.71703 3.76242 10.18941 -0.02773 0.01613 0.02785 434.70326 -78.52428 34.77889 -0.01316 0.00000 0.00000 0.00000 + C 4.12875 3.83341 10.41392 -0.03541 0.00533 -0.00919 750.89357 833.98651 283.88774 -0.00289 0.00000 0.00000 0.00000 + C 2.36135 -0.10260 -0.47763 -0.09926 -0.04549 0.01444 -762.82190 580.28872 -317.44866 -0.01629 0.00000 0.00000 0.00000 + C 5.16043 -0.22758 -0.41471 -0.02959 0.09202 0.00483 -270.07368 -1174.36875 128.41500 -0.00193 0.00000 0.00000 0.00000 + C 2.96036 1.10606 -0.51139 0.07735 0.00354 0.02708 325.55381 -387.27284 492.06322 0.01794 0.00000 0.00000 0.00000 + C 4.44742 1.08599 -0.43366 -0.05002 -0.04725 -0.01618 -820.65191 55.27497 443.02643 -0.02373 0.00000 0.00000 0.00000 + C 6.21899 0.11146 10.35733 0.00488 0.00111 -0.00421 727.06543 -125.46604 -133.01462 -0.00265 0.00000 0.00000 0.00000 + C 0.56745 0.14878 10.30425 -0.00964 0.00138 0.01655 923.67302 -575.01264 -13.75047 0.00934 0.00000 0.00000 0.00000 + C 6.94537 1.32648 10.34812 -0.00618 0.02243 0.02610 -528.73107 320.83365 -277.64741 0.00132 0.00000 0.00000 0.00000 + C -0.14667 1.38047 10.46323 -0.01956 -0.01848 -0.02032 77.42307 868.84573 98.33144 -0.00381 0.00000 0.00000 0.00000 + C 2.28747 2.33049 -0.34413 -0.00284 -0.00034 -0.00933 702.53239 657.81669 -721.59667 0.01810 0.00000 0.00000 0.00000 + C 5.04873 2.30083 -0.54579 0.10210 0.00180 0.02518 -798.61164 -363.52925 -597.42613 0.01587 0.00000 0.00000 0.00000 + C 3.00861 3.52280 -0.40648 0.00684 0.05649 -0.01193 -743.88198 -1917.03467 419.07340 -0.01546 0.00000 0.00000 0.00000 + C 4.43520 3.53955 -0.44836 -0.04733 -0.02929 -0.01177 -80.59941 902.45061 377.94301 0.02451 0.00000 0.00000 0.00000 + C 6.21925 2.58523 10.43007 0.01729 -0.02664 0.00723 1288.92792 -828.95545 1935.48716 0.00135 0.00000 0.00000 0.00000 + C 0.53266 2.60478 10.49403 0.04031 -0.00764 -0.03210 -728.68528 453.94401 -1094.16473 0.00795 0.00000 0.00000 0.00000 + C 6.96245 3.77599 10.35400 -0.01166 0.04047 0.01729 880.66991 -453.95379 246.10631 -0.01204 0.00000 0.00000 0.00000 + C -0.10959 3.84725 10.44619 -0.04906 -0.01729 -0.02320 1544.62463 0.12933 -1088.26571 0.00116 0.00000 0.00000 0.00000 +32 +time= 523.000 (fs) Energy= -186.45530 (Hartree) Temperature= 796.244 (Given Temp.= 658.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53268 -0.17849 -0.30765 0.02986 0.03930 -0.01853 130.46731 -385.60940 -220.00875 0.01124 0.00000 0.00000 0.00000 + C 0.79067 -0.05219 -0.41009 0.08710 0.00136 0.01206 450.31554 98.98542 -128.82704 -0.00245 0.00000 0.00000 0.00000 + C 7.25188 1.11355 -0.22618 -0.04244 -0.00989 -0.01487 -965.21154 785.41907 429.29879 0.00178 0.00000 0.00000 0.00000 + C 0.12102 1.15963 -0.14760 0.03327 0.00461 -0.03108 -695.08624 107.48782 -1156.93529 0.00962 0.00000 0.00000 0.00000 + C 1.97001 0.09544 10.24538 0.03518 -0.00602 0.02029 1272.81721 -256.22021 -1616.23516 0.00524 0.00000 0.00000 0.00000 + C 4.75629 0.20946 10.38492 0.08117 -0.07224 0.00901 -1291.06752 673.80791 2402.01539 0.00144 0.00000 0.00000 0.00000 + C 2.66347 1.31193 10.51270 0.01991 0.01959 -0.04573 161.12748 -844.49751 435.22416 -0.01598 0.00000 0.00000 0.00000 + C 4.13284 1.40726 10.52601 -0.08131 -0.02468 -0.00136 599.24035 -280.41660 -132.87470 0.03025 0.00000 0.00000 0.00000 + C 6.53644 2.30213 -0.45379 -0.01311 0.02461 0.00255 -910.69670 -1421.97156 227.21485 -0.02534 0.00000 0.00000 0.00000 + C 0.89019 2.38383 -0.22423 -0.03453 0.01177 -0.02911 -1133.62710 1297.88074 378.66773 -0.02939 0.00000 0.00000 0.00000 + C 7.26041 3.58547 -0.50105 -0.00400 -0.04754 0.02224 148.60369 920.17591 -751.45872 0.00880 0.00000 0.00000 0.00000 + C 0.16065 3.64720 -0.48054 -0.00490 -0.05535 0.03050 -605.86949 -351.42601 -335.41423 0.00650 0.00000 0.00000 0.00000 + C 1.97579 2.52853 10.25004 -0.00517 0.02162 0.04588 1078.15960 505.65791 -90.15429 -0.00764 0.00000 0.00000 0.00000 + C 4.78993 2.59264 10.61046 0.05571 0.04991 -0.03396 -486.35309 139.56070 237.44239 -0.00304 0.00000 0.00000 0.00000 + C 2.72009 3.76232 10.19088 -0.02153 0.01585 0.02558 305.97711 -10.16863 146.45053 -0.00864 0.00000 0.00000 0.00000 + C 4.13455 3.84165 10.41628 -0.04177 -0.00353 -0.00701 579.20443 824.46349 235.97570 -0.00213 0.00000 0.00000 0.00000 + C 2.34998 -0.09886 -0.48010 -0.09244 -0.05290 0.01632 -1137.02938 374.03871 -247.03056 -0.02091 0.00000 0.00000 0.00000 + C 5.15663 -0.23515 -0.41328 -0.02354 0.10345 0.00586 -380.00265 -757.14080 143.19533 -0.00203 0.00000 0.00000 0.00000 + C 2.96663 1.10247 -0.50556 0.06556 0.00645 0.02569 627.25646 -358.46462 583.52326 0.01927 0.00000 0.00000 0.00000 + C 4.43749 1.08461 -0.43005 -0.04087 -0.04828 -0.01627 -992.91918 -138.49202 360.78916 -0.02202 0.00000 0.00000 0.00000 + C 6.22619 0.11030 10.35588 -0.00542 -0.00003 -0.00040 719.72705 -116.27115 -145.16640 -0.01021 0.00000 0.00000 0.00000 + C 0.57595 0.14330 10.30479 -0.00953 0.01367 0.01344 850.06430 -547.93552 53.88153 0.00445 0.00000 0.00000 0.00000 + C 6.94003 1.33048 10.34651 0.00560 0.01370 0.02804 -534.03155 399.82680 -161.42915 0.00865 0.00000 0.00000 0.00000 + C -0.14672 1.38808 10.46335 -0.01755 -0.03006 -0.02285 -4.80983 761.41641 12.19415 -0.00892 0.00000 0.00000 0.00000 + C 2.29411 2.33681 -0.35145 -0.02260 -0.01798 -0.00511 664.76639 631.85334 -732.51688 0.01905 0.00000 0.00000 0.00000 + C 5.04518 2.29740 -0.55052 0.09771 0.00534 0.02742 -354.49164 -342.66935 -472.96948 0.01222 0.00000 0.00000 0.00000 + C 3.00173 3.50664 -0.40293 0.01570 0.08452 -0.01427 -688.33409 -1616.23824 354.98204 -0.01125 0.00000 0.00000 0.00000 + C 4.43251 3.54705 -0.44520 -0.05067 -0.04939 -0.01339 -269.59799 749.90810 316.01867 0.02491 0.00000 0.00000 0.00000 + C 6.23236 2.57617 10.44900 0.00078 -0.01355 0.00330 1310.94397 -906.09301 1892.48552 0.00196 0.00000 0.00000 0.00000 + C 0.52728 2.60884 10.48219 0.05612 -0.01347 -0.03086 -537.90884 405.97472 -1183.57410 0.01192 0.00000 0.00000 0.00000 + C 6.97045 3.77326 10.35707 -0.01255 0.04203 0.01736 800.48317 -272.80795 307.01762 -0.01586 0.00000 0.00000 0.00000 + C -0.09671 3.84655 10.43477 -0.05978 -0.01287 -0.02068 1287.88277 -70.03446 -1141.78207 0.00850 0.00000 0.00000 0.00000 +32 +time= 524.000 (fs) Energy= -186.45327 (Hartree) Temperature= 716.179 (Given Temp.= 658.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53515 -0.18060 -0.31052 0.01989 0.04384 -0.01743 246.50342 -211.38705 -286.65258 0.01024 0.00000 0.00000 0.00000 + C 0.79853 -0.05119 -0.41084 0.07464 0.00028 0.01024 786.13812 100.66679 -74.97320 -0.00351 0.00000 0.00000 0.00000 + C 7.24088 1.12070 -0.22266 -0.03090 -0.02384 -0.01543 -1100.08392 715.04476 352.45036 0.00580 0.00000 0.00000 0.00000 + C 0.11569 1.16085 -0.15998 0.03419 0.00776 -0.02759 -533.35768 122.04467 -1238.37969 0.00699 0.00000 0.00000 0.00000 + C 1.98367 0.09273 10.23067 0.02208 -0.00417 0.02444 1366.40351 -270.76267 -1471.63764 0.00718 0.00000 0.00000 0.00000 + C 4.74717 0.21301 10.40837 0.09956 -0.08007 0.00191 -912.14069 354.90567 2345.93876 0.00531 0.00000 0.00000 0.00000 + C 2.66582 1.30461 10.51503 0.02170 0.02933 -0.04799 235.65113 -732.50745 233.01388 -0.01769 0.00000 0.00000 0.00000 + C 4.13530 1.40357 10.52468 -0.08675 -0.00990 0.00234 246.45194 -369.68362 -133.26360 0.03464 0.00000 0.00000 0.00000 + C 6.52715 2.28946 -0.45150 -0.01170 0.04380 -0.00039 -928.74443 -1267.36685 228.78370 -0.02285 0.00000 0.00000 0.00000 + C 0.87790 2.39678 -0.22177 -0.02176 -0.00246 -0.03208 -1229.92497 1295.54899 246.04114 -0.03220 0.00000 0.00000 0.00000 + C 7.26167 3.59239 -0.50738 -0.00988 -0.05918 0.02261 126.64614 691.92438 -632.32513 0.00616 0.00000 0.00000 0.00000 + C 0.15463 3.64157 -0.48253 0.00152 -0.04151 0.03048 -602.37060 -562.31097 -198.82210 0.01140 0.00000 0.00000 0.00000 + C 1.98595 2.53427 10.25104 -0.01297 0.01201 0.04533 1015.62642 573.82640 99.35083 -0.01316 0.00000 0.00000 0.00000 + C 4.78751 2.59600 10.61137 0.06304 0.04636 -0.03227 -241.70500 336.55472 90.58831 -0.01024 0.00000 0.00000 0.00000 + C 2.72216 3.76287 10.19332 -0.01500 0.01533 0.02332 206.88555 54.49419 244.51392 -0.00412 0.00000 0.00000 0.00000 + C 4.13842 3.84943 10.41827 -0.04501 -0.01240 -0.00480 387.50749 778.34830 198.43198 -0.00074 0.00000 0.00000 0.00000 + C 2.33530 -0.09740 -0.48182 -0.08062 -0.05371 0.01782 -1468.01700 145.10409 -171.33235 -0.02470 0.00000 0.00000 0.00000 + C 5.15202 -0.23824 -0.41167 -0.01814 0.10766 0.00645 -460.78681 -308.46267 161.43554 -0.00267 0.00000 0.00000 0.00000 + C 2.97532 1.09929 -0.49891 0.04805 0.00656 0.02392 868.91711 -318.48647 665.18386 0.01932 0.00000 0.00000 0.00000 + C 4.42629 1.08132 -0.42724 -0.02767 -0.04502 -0.01608 -1120.35936 -328.90334 280.90166 -0.01890 0.00000 0.00000 0.00000 + C 6.23289 0.10918 10.35447 -0.01333 -0.00089 0.00365 670.02430 -111.91534 -141.20478 -0.01648 0.00000 0.00000 0.00000 + C 0.58374 0.13859 10.30586 -0.00856 0.02314 0.01015 778.66435 -471.37747 106.28315 -0.00039 0.00000 0.00000 0.00000 + C 6.93512 1.33488 10.34609 0.01673 0.00369 0.02904 -490.71754 439.96898 -41.51474 0.01548 0.00000 0.00000 0.00000 + C -0.14748 1.39418 10.46254 -0.01423 -0.03872 -0.02478 -75.79895 610.17042 -80.95268 -0.01356 0.00000 0.00000 0.00000 + C 2.29959 2.34216 -0.35870 -0.03897 -0.03435 -0.00124 547.50171 534.58163 -724.99684 0.01887 0.00000 0.00000 0.00000 + C 5.04574 2.29432 -0.55395 0.08805 0.00702 0.02943 55.35807 -307.80187 -343.55268 0.00759 0.00000 0.00000 0.00000 + C 2.99574 3.49452 -0.40009 0.02226 0.10644 -0.01603 -598.14694 -1211.19808 283.44327 -0.00562 0.00000 0.00000 0.00000 + C 4.42786 3.55226 -0.44270 -0.04885 -0.06321 -0.01464 -464.67261 520.74465 249.51332 0.02409 0.00000 0.00000 0.00000 + C 6.24499 2.56690 10.46732 -0.01430 0.00188 -0.00045 1263.56078 -926.08548 1832.89090 0.00264 0.00000 0.00000 0.00000 + C 0.52439 2.61219 10.46956 0.06744 -0.01904 -0.02907 -289.60710 335.70127 -1263.07631 0.01499 0.00000 0.00000 0.00000 + C 6.97764 3.77235 10.36072 -0.01352 0.04125 0.01717 718.74225 -91.87052 365.55716 -0.01901 0.00000 0.00000 0.00000 + C -0.08675 3.84535 10.42296 -0.06698 -0.00791 -0.01810 995.85132 -119.51006 -1181.63745 0.01514 0.00000 0.00000 0.00000 +32 +time= 525.000 (fs) Energy= -186.45458 (Hartree) Temperature= 658.389 (Given Temp.= 658.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53832 -0.18086 -0.31398 0.00920 0.04617 -0.01631 317.51276 -25.42435 -346.10005 0.00903 0.00000 0.00000 0.00000 + C 0.80911 -0.05021 -0.41115 0.05832 -0.00194 0.00850 1058.01946 97.86823 -30.50902 -0.00431 0.00000 0.00000 0.00000 + C 7.22906 1.12660 -0.21990 -0.01618 -0.03667 -0.01588 -1182.39385 590.48583 276.15322 0.00903 0.00000 0.00000 0.00000 + C 0.11195 1.16234 -0.17300 0.03254 0.00983 -0.02392 -373.93271 148.75305 -1301.84907 0.00332 0.00000 0.00000 0.00000 + C 1.99769 0.08996 10.21752 0.00802 -0.00133 0.02811 1402.53538 -277.09530 -1315.09551 0.00821 0.00000 0.00000 0.00000 + C 4.74244 0.21318 10.43100 0.11030 -0.08163 -0.00421 -472.93308 16.44736 2262.08645 0.00818 0.00000 0.00000 0.00000 + C 2.66897 1.29876 10.51532 0.02244 0.03720 -0.04934 314.42258 -585.00128 29.37142 -0.01769 0.00000 0.00000 0.00000 + C 4.13415 1.39961 10.52349 -0.08437 0.00359 0.00514 -114.83369 -395.38945 -118.57856 0.03639 0.00000 0.00000 0.00000 + C 6.51775 2.27905 -0.44932 -0.01002 0.05993 -0.00293 -939.89140 -1040.30172 218.26416 -0.01872 0.00000 0.00000 0.00000 + C 0.86519 2.40913 -0.22071 -0.00923 -0.01762 -0.03419 -1270.08954 1234.98837 106.38154 -0.03253 0.00000 0.00000 0.00000 + C 7.26249 3.59664 -0.51254 -0.01513 -0.06598 0.02296 81.64196 425.02046 -515.97322 0.00322 0.00000 0.00000 0.00000 + C 0.14890 3.63449 -0.48321 0.00718 -0.02567 0.02994 -572.67700 -708.61795 -67.47709 0.01556 0.00000 0.00000 0.00000 + C 1.99518 2.54027 10.25383 -0.01973 0.00304 0.04372 923.37340 600.10922 279.24286 -0.01750 0.00000 0.00000 0.00000 + C 4.78774 2.60112 10.61093 0.06480 0.03835 -0.03036 23.29701 511.34307 -43.76127 -0.01671 0.00000 0.00000 0.00000 + C 2.72354 3.76401 10.19662 -0.00865 0.01443 0.02115 137.98221 114.51496 329.50441 0.00021 0.00000 0.00000 0.00000 + C 4.14032 3.85641 10.41998 -0.04503 -0.02080 -0.00253 189.91166 697.67834 171.22890 0.00133 0.00000 0.00000 0.00000 + C 2.31792 -0.09819 -0.48274 -0.06344 -0.04927 0.01893 -1737.52753 -78.28046 -92.39286 -0.02703 0.00000 0.00000 0.00000 + C 5.14686 -0.23684 -0.40985 -0.01455 0.10403 0.00652 -516.33440 140.03683 181.29277 -0.00398 0.00000 0.00000 0.00000 + C 2.98562 1.09649 -0.49155 0.02543 0.00454 0.02170 1029.75883 -279.45041 736.18403 0.01839 0.00000 0.00000 0.00000 + C 4.41440 1.07633 -0.42519 -0.01081 -0.03838 -0.01566 -1188.76210 -498.54924 204.76500 -0.01450 0.00000 0.00000 0.00000 + C 6.23878 0.10807 10.35326 -0.01900 -0.00140 0.00773 589.82160 -111.14874 -120.87829 -0.02120 0.00000 0.00000 0.00000 + C 0.59088 0.13500 10.30729 -0.00750 0.02943 0.00679 713.57091 -359.14714 143.26863 -0.00488 0.00000 0.00000 0.00000 + C 6.93109 1.33926 10.34687 0.02645 -0.00681 0.02920 -403.73046 437.74826 77.85537 0.02150 0.00000 0.00000 0.00000 + C -0.14879 1.39848 10.46076 -0.00955 -0.04422 -0.02613 -130.54461 429.36960 -178.23447 -0.01753 0.00000 0.00000 0.00000 + C 2.30327 2.34590 -0.36572 -0.05014 -0.04654 0.00213 368.15659 374.45098 -701.68665 0.01728 0.00000 0.00000 0.00000 + C 5.04984 2.29165 -0.55606 0.07376 0.00713 0.03106 410.12792 -267.32618 -210.82616 0.00272 0.00000 0.00000 0.00000 + C 2.99090 3.48720 -0.39802 0.02488 0.11977 -0.01723 -484.56130 -732.39908 207.39241 0.00044 0.00000 0.00000 0.00000 + C 4.42142 3.55470 -0.44090 -0.04165 -0.06919 -0.01542 -644.54073 244.16942 180.42265 0.02209 0.00000 0.00000 0.00000 + C 6.25656 2.55808 10.48492 -0.02731 0.01835 -0.00387 1156.23676 -882.31019 1759.51200 0.00332 0.00000 0.00000 0.00000 + C 0.52434 2.61465 10.45625 0.07382 -0.02373 -0.02681 -4.92392 245.41230 -1331.60084 0.01693 0.00000 0.00000 0.00000 + C 6.98400 3.77314 10.36493 -0.01460 0.03848 0.01674 635.88271 78.95628 420.89970 -0.02125 0.00000 0.00000 0.00000 + C -0.07990 3.84389 10.41087 -0.07016 -0.00303 -0.01546 685.42454 -146.91108 -1208.86250 0.02069 0.00000 0.00000 0.00000 +32 +time= 526.000 (fs) Energy= -186.45958 (Hartree) Temperature= 628.413 (Given Temp.= 657.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54175 -0.17923 -0.31797 -0.00122 0.04586 -0.01524 342.38168 162.70672 -398.71914 0.00791 0.00000 0.00000 0.00000 + C 0.82164 -0.04935 -0.41110 0.03813 -0.00459 0.00707 1253.11385 86.17601 5.14268 -0.00461 0.00000 0.00000 0.00000 + C 7.21704 1.13079 -0.21789 -0.00001 -0.04688 -0.01651 -1201.85426 418.75881 200.97583 0.01120 0.00000 0.00000 0.00000 + C 0.10967 1.16417 -0.18648 0.02893 0.01068 -0.02019 -227.42260 182.80481 -1348.00917 -0.00118 0.00000 0.00000 0.00000 + C 2.01150 0.08725 10.20602 -0.00595 0.00247 0.03132 1380.30435 -271.66748 -1149.80791 0.00831 0.00000 0.00000 0.00000 + C 4.74236 0.21003 10.45256 0.11319 -0.07611 -0.00930 -7.32991 -315.10810 2156.69792 0.00961 0.00000 0.00000 0.00000 + C 2.67290 1.29465 10.51360 0.02184 0.04283 -0.04980 393.09695 -411.37940 -171.78241 -0.01590 0.00000 0.00000 0.00000 + C 4.12963 1.39596 10.52256 -0.07423 0.01332 0.00715 -452.38922 -365.40295 -93.10850 0.03564 0.00000 0.00000 0.00000 + C 6.50831 2.27149 -0.44734 -0.00681 0.07214 -0.00477 -943.83452 -756.73979 197.85162 -0.01345 0.00000 0.00000 0.00000 + C 0.85262 2.42029 -0.22107 0.00293 -0.03323 -0.03534 -1257.93120 1115.35052 -36.38176 -0.03039 0.00000 0.00000 0.00000 + C 7.26266 3.59804 -0.51656 -0.01982 -0.06815 0.02329 17.10645 140.92912 -402.78360 -0.00021 0.00000 0.00000 0.00000 + C 0.14369 3.62664 -0.48264 0.01122 -0.00899 0.02877 -521.23267 -785.01141 56.53536 0.01882 0.00000 0.00000 0.00000 + C 2.00326 2.54616 10.25829 -0.02519 -0.00479 0.04114 807.34829 588.98940 445.57227 -0.02061 0.00000 0.00000 0.00000 + C 4.79059 2.60759 10.60928 0.06171 0.02727 -0.02828 285.06433 646.85512 -165.15283 -0.02208 0.00000 0.00000 0.00000 + C 2.72452 3.76570 10.20064 -0.00303 0.01311 0.01911 97.50843 168.52835 402.36321 0.00424 0.00000 0.00000 0.00000 + C 4.14032 3.86227 10.42152 -0.04185 -0.02824 -0.00027 -0.05507 586.11760 154.29972 0.00407 0.00000 0.00000 0.00000 + C 2.29865 -0.10094 -0.48286 -0.04101 -0.04135 0.01962 -1926.88806 -274.94951 -12.07347 -0.02731 0.00000 0.00000 0.00000 + C 5.14131 -0.23127 -0.40785 -0.01285 0.09299 0.00607 -555.16909 556.27455 200.61960 -0.00585 0.00000 0.00000 0.00000 + C 2.99655 1.09399 -0.48359 -0.00089 0.00151 0.01900 1092.63813 -250.14260 795.39371 0.01686 0.00000 0.00000 0.00000 + C 4.40254 1.06999 -0.42386 0.00864 -0.02942 -0.01496 -1186.19413 -634.70361 133.28768 -0.00911 0.00000 0.00000 0.00000 + C 6.24368 0.10694 10.35241 -0.02268 -0.00146 0.01169 489.74881 -112.49887 -84.82413 -0.02421 0.00000 0.00000 0.00000 + C 0.59743 0.13274 10.30894 -0.00697 0.03244 0.00344 655.31894 -225.82896 165.19727 -0.00880 0.00000 0.00000 0.00000 + C 6.92828 1.34319 10.34880 0.03413 -0.01677 0.02859 -280.77011 393.04911 193.17950 0.02641 0.00000 0.00000 0.00000 + C -0.15043 1.40081 10.45799 -0.00357 -0.04667 -0.02687 -164.18540 233.31959 -277.21543 -0.02064 0.00000 0.00000 0.00000 + C 2.30478 2.34761 -0.37238 -0.05517 -0.05227 0.00496 150.52198 171.13837 -665.67967 0.01403 0.00000 0.00000 0.00000 + C 5.05677 2.28937 -0.55683 0.05564 0.00630 0.03214 693.12829 -227.98624 -76.69628 -0.00174 0.00000 0.00000 0.00000 + C 2.98725 3.48502 -0.39672 0.02241 0.12277 -0.01790 -364.78623 -218.27749 129.45444 0.00598 0.00000 0.00000 0.00000 + C 4.41353 3.55424 -0.43979 -0.02985 -0.06726 -0.01570 -788.24680 -45.84034 110.87780 0.01905 0.00000 0.00000 0.00000 + C 6.26656 2.55035 10.50167 -0.03762 0.03428 -0.00707 1000.38391 -773.47679 1675.12783 0.00382 0.00000 0.00000 0.00000 + C 0.52728 2.61604 10.44236 0.07515 -0.02692 -0.02412 294.51811 139.61772 -1388.30188 0.01766 0.00000 0.00000 0.00000 + C 6.98952 3.77545 10.36966 -0.01583 0.03402 0.01608 551.86769 231.86989 472.31646 -0.02236 0.00000 0.00000 0.00000 + C -0.07616 3.84235 10.39862 -0.06913 0.00111 -0.01283 374.23909 -153.47214 -1224.35672 0.02485 0.00000 0.00000 0.00000 +32 +time= 527.000 (fs) Energy= -186.46728 (Hartree) Temperature= 622.222 (Given Temp.= 657.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54499 -0.17580 -0.32242 -0.01068 0.04275 -0.01432 324.15221 342.35287 -445.09474 0.00707 0.00000 0.00000 0.00000 + C 0.83523 -0.04871 -0.41076 0.01421 -0.00709 0.00596 1359.13921 64.21960 33.58695 -0.00430 0.00000 0.00000 0.00000 + C 7.20549 1.13291 -0.21663 0.01574 -0.05302 -0.01754 -1155.36394 212.46564 126.22660 0.01210 0.00000 0.00000 0.00000 + C 0.10866 1.16636 -0.20026 0.02398 0.01017 -0.01639 -101.33449 219.02610 -1377.70212 -0.00607 0.00000 0.00000 0.00000 + C 2.02452 0.08474 10.19624 -0.01897 0.00703 0.03400 1302.66045 -251.12155 -978.32611 0.00754 0.00000 0.00000 0.00000 + C 4.74688 0.20391 10.47292 0.10854 -0.06428 -0.01361 451.84879 -611.48196 2035.39303 0.00940 0.00000 0.00000 0.00000 + C 2.67756 1.29243 10.50993 0.01965 0.04613 -0.04943 466.40425 -221.76983 -367.09509 -0.01248 0.00000 0.00000 0.00000 + C 4.12227 1.39299 10.52196 -0.05699 0.01818 0.00857 -735.86119 -297.25319 -60.52997 0.03285 0.00000 0.00000 0.00000 + C 6.49896 2.26714 -0.44563 -0.00095 0.07951 -0.00565 -934.90320 -434.92713 170.79976 -0.00768 0.00000 0.00000 0.00000 + C 0.84064 2.42966 -0.22285 0.01452 -0.04843 -0.03566 -1197.35408 937.41510 -178.29869 -0.02602 0.00000 0.00000 0.00000 + C 7.26202 3.59664 -0.51949 -0.02397 -0.06594 0.02372 -63.96385 -140.84726 -292.77722 -0.00421 0.00000 0.00000 0.00000 + C 0.13913 3.61873 -0.48093 0.01314 0.00734 0.02702 -455.59606 -791.06573 170.95447 0.02104 0.00000 0.00000 0.00000 + C 2.00999 2.55163 10.26424 -0.02911 -0.01111 0.03762 673.92744 546.75375 595.07096 -0.02249 0.00000 0.00000 0.00000 + C 4.79584 2.61491 10.60654 0.05464 0.01458 -0.02600 524.16915 732.35135 -273.46023 -0.02603 0.00000 0.00000 0.00000 + C 2.72533 3.76785 10.20529 0.00148 0.01131 0.01724 81.41775 215.14272 464.23003 0.00782 0.00000 0.00000 0.00000 + C 4.13862 3.86676 10.42299 -0.03573 -0.03415 0.00202 -169.75347 448.92089 147.19387 0.00736 0.00000 0.00000 0.00000 + C 2.27847 -0.10526 -0.48218 -0.01405 -0.03173 0.01993 -2018.53613 -431.96888 67.92326 -0.02516 0.00000 0.00000 0.00000 + C 5.13545 -0.22216 -0.40567 -0.01237 0.07588 0.00511 -585.80689 911.73634 217.43275 -0.00795 0.00000 0.00000 0.00000 + C 3.00701 1.09165 -0.47518 -0.02879 -0.00137 0.01599 1046.66986 -234.33867 841.56253 0.01493 0.00000 0.00000 0.00000 + C 4.39149 1.06269 -0.42319 0.02896 -0.01905 -0.01399 -1105.22978 -729.39472 67.43223 -0.00311 0.00000 0.00000 0.00000 + C 6.24747 0.10580 10.35207 -0.02450 -0.00100 0.01543 378.77056 -114.03946 -34.16819 -0.02546 0.00000 0.00000 0.00000 + C 0.60345 0.13188 10.31067 -0.00732 0.03236 0.00015 601.65459 -85.54237 172.70080 -0.01197 0.00000 0.00000 0.00000 + C 6.92696 1.34629 10.35182 0.03913 -0.02488 0.02750 -131.55771 309.81502 301.56926 0.02987 0.00000 0.00000 0.00000 + C -0.15215 1.40116 10.45424 0.00344 -0.04632 -0.02709 -172.32545 35.04341 -375.46251 -0.02270 0.00000 0.00000 0.00000 + C 2.30399 2.34714 -0.37857 -0.05413 -0.05069 0.00734 -79.01108 -47.39859 -619.81994 0.00915 0.00000 0.00000 0.00000 + C 5.06569 2.28743 -0.55626 0.03459 0.00520 0.03250 891.81717 -193.62897 56.54489 -0.00526 0.00000 0.00000 0.00000 + C 2.98465 3.48790 -0.39621 0.01497 0.11514 -0.01818 -259.80881 287.94874 51.81104 0.01024 0.00000 0.00000 0.00000 + C 4.40475 3.55108 -0.43936 -0.01495 -0.05868 -0.01546 -878.76597 -316.75148 42.90443 0.01523 0.00000 0.00000 0.00000 + C 6.27465 2.54430 10.51749 -0.04469 0.04793 -0.01017 809.08807 -604.52756 1581.54868 0.00392 0.00000 0.00000 0.00000 + C 0.53316 2.61629 10.42804 0.07148 -0.02820 -0.02102 587.75814 25.04756 -1432.35685 0.01721 0.00000 0.00000 0.00000 + C 6.99418 3.77906 10.37485 -0.01720 0.02832 0.01516 466.25525 360.82357 519.19471 -0.02224 0.00000 0.00000 0.00000 + C -0.07536 3.84092 10.38633 -0.06388 0.00405 -0.01027 79.43923 -143.00533 -1228.98858 0.02740 0.00000 0.00000 0.00000 +32 +time= 528.000 (fs) Energy= -186.47587 (Hartree) Temperature= 628.589 (Given Temp.= 657.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54767 -0.17078 -0.32728 -0.01874 0.03686 -0.01354 268.37239 502.57672 -486.13759 0.00657 0.00000 0.00000 0.00000 + C 0.84888 -0.04837 -0.41020 -0.01289 -0.00903 0.00521 1364.58148 33.02449 56.39692 -0.00340 0.00000 0.00000 0.00000 + C 7.19502 1.13281 -0.21612 0.02957 -0.05407 -0.01906 -1047.20946 -10.70389 50.17390 0.01172 0.00000 0.00000 0.00000 + C 0.10866 1.16888 -0.21417 0.01839 0.00824 -0.01263 -0.22404 251.87523 -1391.34099 -0.01088 0.00000 0.00000 0.00000 + C 2.03628 0.08261 10.18821 -0.03029 0.01208 0.03615 1175.70302 -212.95349 -802.97136 0.00600 0.00000 0.00000 0.00000 + C 4.75563 0.19542 10.49194 0.09714 -0.04819 -0.01753 874.64330 -848.69825 1902.04638 0.00768 0.00000 0.00000 0.00000 + C 2.68284 1.29217 10.50440 0.01566 0.04694 -0.04828 528.15679 -26.18916 -553.53506 -0.00778 0.00000 0.00000 0.00000 + C 4.11288 1.39086 10.52172 -0.03406 0.01857 0.00962 -938.73972 -212.11581 -23.51319 0.02866 0.00000 0.00000 0.00000 + C 6.48994 2.26618 -0.44422 0.00801 0.08137 -0.00548 -902.91689 -95.81279 141.26434 -0.00197 0.00000 0.00000 0.00000 + C 0.82972 2.43671 -0.22601 0.02521 -0.06211 -0.03526 -1092.56263 705.06107 -316.10955 -0.01992 0.00000 0.00000 0.00000 + C 7.26043 3.59261 -0.52135 -0.02733 -0.05981 0.02422 -158.75004 -402.83315 -185.39626 -0.00858 0.00000 0.00000 0.00000 + C 0.13528 3.61142 -0.47819 0.01287 0.02213 0.02488 -384.85452 -730.94317 273.90466 0.02205 0.00000 0.00000 0.00000 + C 2.01529 2.55644 10.27148 -0.03127 -0.01565 0.03335 530.01342 480.72335 724.71050 -0.02320 0.00000 0.00000 0.00000 + C 4.80309 2.62254 10.60286 0.04452 0.00167 -0.02348 725.60641 763.37967 -368.45053 -0.02840 0.00000 0.00000 0.00000 + C 2.72617 3.77038 10.21045 0.00449 0.00913 0.01560 84.25386 252.76025 516.27833 0.01078 0.00000 0.00000 0.00000 + C 4.13554 3.86969 10.42449 -0.02689 -0.03814 0.00428 -308.15561 293.21287 149.68518 0.01097 0.00000 0.00000 0.00000 + C 2.25849 -0.11070 -0.48072 0.01618 -0.02167 0.01980 -1998.08145 -544.07389 146.05590 -0.02054 0.00000 0.00000 0.00000 + C 5.12931 -0.21031 -0.40338 -0.01191 0.05472 0.00373 -613.51546 1184.46009 229.75739 -0.00981 0.00000 0.00000 0.00000 + C 3.01591 1.08934 -0.46644 -0.05541 -0.00324 0.01277 889.74176 -230.88069 874.06224 0.01252 0.00000 0.00000 0.00000 + C 4.38204 1.05491 -0.42311 0.04761 -0.00789 -0.01279 -945.40432 -778.64010 8.05228 0.00311 0.00000 0.00000 0.00000 + C 6.25012 0.10467 10.35237 -0.02450 -0.00003 0.01883 264.86431 -113.72066 29.64609 -0.02501 0.00000 0.00000 0.00000 + C 0.60893 0.13237 10.31233 -0.00862 0.02950 -0.00299 548.84402 48.98440 166.60221 -0.01423 0.00000 0.00000 0.00000 + C 6.92729 1.34826 10.35583 0.04110 -0.03001 0.02619 32.15903 197.03854 401.44124 0.03158 0.00000 0.00000 0.00000 + C -0.15367 1.39962 10.44953 0.01104 -0.04359 -0.02680 -151.76499 -154.12240 -470.96277 -0.02357 0.00000 0.00000 0.00000 + C 2.30103 2.34463 -0.38424 -0.04816 -0.04280 0.00934 -295.50440 -251.12368 -566.32944 0.00305 0.00000 0.00000 0.00000 + C 5.07567 2.28578 -0.55440 0.01191 0.00438 0.03208 997.83336 -165.10228 186.12250 -0.00756 0.00000 0.00000 0.00000 + C 2.98276 3.49534 -0.39645 0.00388 0.09833 -0.01815 -189.16949 743.82520 -23.97191 0.01280 0.00000 0.00000 0.00000 + C 4.39569 3.54565 -0.43957 0.00090 -0.04542 -0.01475 -905.70950 -542.54201 -21.48392 0.01085 0.00000 0.00000 0.00000 + C 6.28062 2.54043 10.53228 -0.04810 0.05779 -0.01329 596.79445 -386.97198 1479.53916 0.00345 0.00000 0.00000 0.00000 + C 0.54171 2.61539 10.41341 0.06325 -0.02738 -0.01762 855.06286 -90.25219 -1462.70896 0.01573 0.00000 0.00000 0.00000 + C 6.99797 3.78368 10.38046 -0.01862 0.02173 0.01401 378.60440 461.83147 560.69802 -0.02092 0.00000 0.00000 0.00000 + C -0.07719 3.83971 10.37410 -0.05482 0.00558 -0.00777 -182.67233 -121.07375 -1223.52570 0.02826 0.00000 0.00000 0.00000 +32 +time= 529.000 (fs) Energy= -186.48358 (Hartree) Temperature= 634.469 (Given Temp.= 656.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54949 -0.16445 -0.33251 -0.02528 0.02845 -0.01290 182.14248 632.93957 -522.61858 0.00638 0.00000 0.00000 0.00000 + C 0.86148 -0.04842 -0.40944 -0.04171 -0.01032 0.00483 1260.36733 -4.85974 75.31923 -0.00203 0.00000 0.00000 0.00000 + C 7.18614 1.13051 -0.21642 0.04050 -0.04968 -0.02106 -887.44943 -229.58842 -29.10986 0.01019 0.00000 0.00000 0.00000 + C 0.10940 1.17163 -0.22807 0.01261 0.00478 -0.00906 74.34178 275.69866 -1389.71456 -0.01511 0.00000 0.00000 0.00000 + C 2.04636 0.08105 10.18195 -0.03943 0.01717 0.03774 1008.07988 -155.86964 -625.88886 0.00385 0.00000 0.00000 0.00000 + C 4.76798 0.18531 10.50952 0.08022 -0.03052 -0.02128 1235.31987 -1011.86576 1758.48335 0.00474 0.00000 0.00000 0.00000 + C 2.68856 1.29382 10.49711 0.00994 0.04543 -0.04641 571.57072 165.18894 -728.36730 -0.00229 0.00000 0.00000 0.00000 + C 4.10247 1.38958 10.52188 -0.00752 0.01581 0.01043 -1041.19606 -128.72995 16.33174 0.02364 0.00000 0.00000 0.00000 + C 6.48158 2.26856 -0.44309 0.01977 0.07768 -0.00425 -836.06930 237.84465 113.59967 0.00323 0.00000 0.00000 0.00000 + C 0.82023 2.44097 -0.23049 0.03450 -0.07283 -0.03444 -948.77430 426.33922 -447.18249 -0.01282 0.00000 0.00000 0.00000 + C 7.25780 3.58631 -0.52215 -0.02956 -0.05038 0.02477 -263.57422 -630.09786 -80.17814 -0.01296 0.00000 0.00000 0.00000 + C 0.13210 3.60528 -0.47455 0.01084 0.03415 0.02256 -318.02872 -613.35905 364.32194 0.02164 0.00000 0.00000 0.00000 + C 2.01912 2.56043 10.27981 -0.03143 -0.01821 0.02839 383.01448 398.95248 832.29929 -0.02282 0.00000 0.00000 0.00000 + C 4.81188 2.62995 10.59836 0.03224 -0.01040 -0.02076 878.56874 741.12303 -449.74363 -0.02910 0.00000 0.00000 0.00000 + C 2.72716 3.77318 10.21605 0.00582 0.00673 0.01418 99.22726 280.19178 559.80915 0.01300 0.00000 0.00000 0.00000 + C 4.13149 3.87097 10.42610 -0.01585 -0.03993 0.00650 -405.49856 127.35815 161.28410 0.01458 0.00000 0.00000 0.00000 + C 2.23992 -0.11681 -0.47851 0.04753 -0.01196 0.01932 -1856.43142 -611.24807 220.72750 -0.01378 0.00000 0.00000 0.00000 + C 5.12293 -0.19670 -0.40101 -0.01040 0.03149 0.00206 -638.47693 1361.32659 236.07083 -0.01102 0.00000 0.00000 0.00000 + C 3.02222 1.08699 -0.45751 -0.07754 -0.00380 0.00963 631.12443 -235.24602 892.51377 0.00945 0.00000 0.00000 0.00000 + C 4.37487 1.04710 -0.42355 0.06168 0.00365 -0.01143 -716.33757 -781.02484 -44.22918 0.00906 0.00000 0.00000 0.00000 + C 6.25167 0.10357 10.35341 -0.02258 0.00141 0.02183 155.40234 -109.52348 104.79804 -0.02293 0.00000 0.00000 0.00000 + C 0.61386 0.13404 10.31381 -0.01074 0.02441 -0.00598 492.97861 166.78790 148.04942 -0.01547 0.00000 0.00000 0.00000 + C 6.92926 1.34893 10.36075 0.03990 -0.03146 0.02491 197.60101 67.81014 492.29555 0.03135 0.00000 0.00000 0.00000 + C -0.15468 1.39637 10.44391 0.01875 -0.03897 -0.02609 -101.21802 -325.03251 -561.81489 -0.02324 0.00000 0.00000 0.00000 + C 2.29624 2.34048 -0.38931 -0.03912 -0.03083 0.01096 -479.59514 -415.14110 -506.97245 -0.00351 0.00000 0.00000 0.00000 + C 5.08575 2.28437 -0.55131 -0.01096 0.00402 0.03086 1008.14033 -141.06281 309.08734 -0.00849 0.00000 0.00000 0.00000 + C 2.98110 3.50648 -0.39741 -0.00844 0.07515 -0.01786 -166.24240 1114.35533 -96.76443 0.01365 0.00000 0.00000 0.00000 + C 4.38701 3.53859 -0.44038 0.01556 -0.02968 -0.01361 -867.61257 -706.12165 -80.58805 0.00610 0.00000 0.00000 0.00000 + C 6.28441 2.53905 10.54597 -0.04757 0.06284 -0.01649 378.98718 -137.84806 1369.24507 0.00230 0.00000 0.00000 0.00000 + C 0.55250 2.61341 10.39863 0.05098 -0.02469 -0.01405 1079.05996 -197.86694 -1478.60193 0.01349 0.00000 0.00000 0.00000 + C 7.00085 3.78900 10.38642 -0.02003 0.01468 0.01262 288.65413 532.38112 596.09683 -0.01854 0.00000 0.00000 0.00000 + C -0.08117 3.83877 10.36201 -0.04273 0.00573 -0.00536 -398.07588 -93.81167 -1208.55845 0.02744 0.00000 0.00000 0.00000 +32 +time= 530.000 (fs) Energy= -186.48952 (Hartree) Temperature= 630.951 (Given Temp.= 656.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.55022 -0.15720 -0.33806 -0.03023 0.01812 -0.01227 72.73756 724.46325 -555.27037 0.00644 0.00000 0.00000 0.00000 + C 0.87192 -0.04889 -0.40852 -0.06955 -0.01096 0.00463 1043.58515 -46.51633 91.98054 -0.00049 0.00000 0.00000 0.00000 + C 7.17925 1.12629 -0.21755 0.04819 -0.04039 -0.02333 -689.63354 -422.44417 -113.50447 0.00781 0.00000 0.00000 0.00000 + C 0.11063 1.17448 -0.24181 0.00704 -0.00016 -0.00574 122.67314 284.69706 -1374.05494 -0.01829 0.00000 0.00000 0.00000 + C 2.05446 0.08024 10.17746 -0.04601 0.02183 0.03874 810.06941 -80.33813 -449.21987 0.00129 0.00000 0.00000 0.00000 + C 4.78312 0.17433 10.52558 0.05926 -0.01367 -0.02483 1514.09704 -1097.44040 1605.66575 0.00106 0.00000 0.00000 0.00000 + C 2.69446 1.29725 10.48822 0.00293 0.04173 -0.04385 590.30150 343.25730 -889.17273 0.00348 0.00000 0.00000 0.00000 + C 4.09215 1.38898 10.52246 0.02022 0.01145 0.01103 -1032.36908 -59.73315 57.93263 0.01820 0.00000 0.00000 0.00000 + C 6.47433 2.27400 -0.44217 0.03297 0.06896 -0.00221 -724.28174 543.98007 91.98131 0.00764 0.00000 0.00000 0.00000 + C 0.81250 2.44212 -0.23619 0.04174 -0.07920 -0.03346 -773.00715 114.82997 -570.09020 -0.00549 0.00000 0.00000 0.00000 + C 7.25406 3.57820 -0.52191 -0.03030 -0.03830 0.02520 -373.50277 -810.65323 23.24372 -0.01686 0.00000 0.00000 0.00000 + C 0.12948 3.60077 -0.47013 0.00776 0.04231 0.02035 -262.04776 -451.64318 442.02237 0.01979 0.00000 0.00000 0.00000 + C 2.02154 2.56353 10.28897 -0.02949 -0.01880 0.02292 241.05237 310.02169 915.96128 -0.02143 0.00000 0.00000 0.00000 + C 4.82164 2.63666 10.59319 0.01867 -0.02092 -0.01787 976.18433 670.96990 -517.02669 -0.02815 0.00000 0.00000 0.00000 + C 2.72835 3.77615 10.22201 0.00547 0.00433 0.01303 119.08656 296.90196 596.12630 0.01438 0.00000 0.00000 0.00000 + C 4.12694 3.87057 10.42792 -0.00333 -0.03935 0.00856 -454.48495 -39.40053 181.49629 0.01781 0.00000 0.00000 0.00000 + C 2.22399 -0.12318 -0.47561 0.07669 -0.00286 0.01852 -1593.52722 -636.67005 290.67936 -0.00555 0.00000 0.00000 0.00000 + C 5.11636 -0.18232 -0.39866 -0.00715 0.00790 0.00021 -656.52738 1437.65979 235.42119 -0.01128 0.00000 0.00000 0.00000 + C 3.02515 1.08457 -0.44853 -0.09234 -0.00313 0.00663 292.74164 -241.77921 897.79450 0.00565 0.00000 0.00000 0.00000 + C 4.37048 1.03973 -0.42444 0.06857 0.01545 -0.00998 -439.08749 -736.71463 -89.00209 0.01425 0.00000 0.00000 0.00000 + C 6.25225 0.10257 10.35531 -0.01870 0.00328 0.02428 57.95822 -99.65413 189.33121 -0.01934 0.00000 0.00000 0.00000 + C 0.61817 0.13664 10.31499 -0.01336 0.01760 -0.00875 430.80289 259.51252 118.13615 -0.01561 0.00000 0.00000 0.00000 + C 6.93278 1.34831 10.36650 0.03587 -0.02907 0.02382 351.99044 -62.37654 574.68738 0.02916 0.00000 0.00000 0.00000 + C -0.15489 1.39166 10.43744 0.02587 -0.03294 -0.02495 -21.34144 -470.81719 -646.49223 -0.02179 0.00000 0.00000 0.00000 + C 2.29003 2.33523 -0.39374 -0.02899 -0.01733 0.01223 -620.17605 -524.51400 -443.44778 -0.00966 0.00000 0.00000 0.00000 + C 5.09500 2.28318 -0.54709 -0.03221 0.00413 0.02898 925.61562 -119.40277 422.54164 -0.00821 0.00000 0.00000 0.00000 + C 2.97916 3.52025 -0.39907 -0.01935 0.04873 -0.01737 -194.19603 1377.10313 -165.62030 0.01313 0.00000 0.00000 0.00000 + C 4.37930 3.53059 -0.44171 0.02719 -0.01332 -0.01209 -771.72147 -799.83490 -132.83891 0.00112 0.00000 0.00000 0.00000 + C 6.28613 2.54028 10.55848 -0.04326 0.06279 -0.01977 171.72436 122.26514 1250.56318 0.00047 0.00000 0.00000 0.00000 + C 0.56495 2.61051 10.38383 0.03560 -0.02056 -0.01037 1245.11431 -290.55117 -1479.81614 0.01077 0.00000 0.00000 0.00000 + C 7.00282 3.79472 10.39266 -0.02118 0.00754 0.01106 196.51971 571.85058 624.70607 -0.01534 0.00000 0.00000 0.00000 + C -0.08673 3.83810 10.35017 -0.02866 0.00475 -0.00305 -556.35018 -67.02862 -1184.71415 0.02505 0.00000 0.00000 0.00000 +32 +time= 531.000 (fs) Energy= -186.49384 (Hartree) Temperature= 616.504 (Given Temp.= 656.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54969 -0.14950 -0.34390 -0.03362 0.00666 -0.01164 -52.61917 770.85860 -584.28845 0.00656 0.00000 0.00000 0.00000 + C 0.87914 -0.04978 -0.40745 -0.09273 -0.01128 0.00448 722.34195 -89.23361 107.27711 0.00077 0.00000 0.00000 0.00000 + C 7.17456 1.12058 -0.21959 0.05266 -0.02745 -0.02568 -468.27700 -570.50279 -203.94498 0.00497 0.00000 0.00000 0.00000 + C 0.11209 1.17721 -0.25527 0.00182 -0.00641 -0.00273 146.64800 273.38055 -1345.93512 -0.02001 0.00000 0.00000 0.00000 + C 2.06039 0.08036 10.17470 -0.04983 0.02565 0.03912 593.08559 11.24664 -275.25371 -0.00142 0.00000 0.00000 0.00000 + C 4.80010 0.16321 10.54002 0.03575 0.00078 -0.02796 1697.80709 -1111.78389 1444.75480 -0.00281 0.00000 0.00000 0.00000 + C 2.70026 1.30225 10.47788 -0.00451 0.03628 -0.04070 580.10474 499.71774 -1033.83063 0.00895 0.00000 0.00000 0.00000 + C 4.08303 1.38887 10.52347 0.04661 0.00674 0.01140 -911.66165 -11.01931 100.48779 0.01258 0.00000 0.00000 0.00000 + C 6.46870 2.28203 -0.44137 0.04543 0.05617 0.00025 -563.37073 803.38886 79.54583 0.01113 0.00000 0.00000 0.00000 + C 0.80675 2.44001 -0.24303 0.04636 -0.08010 -0.03253 -574.68750 -210.78459 -684.53007 0.00138 0.00000 0.00000 0.00000 + C 7.24924 3.56884 -0.52067 -0.02913 -0.02427 0.02549 -482.43182 -935.67225 124.58919 -0.01980 0.00000 0.00000 0.00000 + C 0.12727 3.59814 -0.46505 0.00438 0.04581 0.01841 -220.74280 -263.07325 507.98881 0.01663 0.00000 0.00000 0.00000 + C 2.02266 2.56575 10.29871 -0.02547 -0.01757 0.01711 112.40072 222.15922 974.61826 -0.01908 0.00000 0.00000 0.00000 + C 4.83179 2.64227 10.58749 0.00464 -0.02948 -0.01485 1015.39517 560.98123 -570.22354 -0.02569 0.00000 0.00000 0.00000 + C 2.72972 3.77918 10.22827 0.00362 0.00225 0.01210 136.81424 303.35500 626.60930 0.01487 0.00000 0.00000 0.00000 + C 4.12243 3.86860 10.43001 0.00981 -0.03664 0.01039 -450.96277 -197.58765 209.39512 0.02031 0.00000 0.00000 0.00000 + C 2.21176 -0.12942 -0.47206 0.09949 0.00577 0.01761 -1222.69406 -624.41462 354.90721 0.00319 0.00000 0.00000 0.00000 + C 5.10976 -0.16816 -0.39639 -0.00209 -0.01472 -0.00172 -660.93651 1415.86998 227.40780 -0.01040 0.00000 0.00000 0.00000 + C 3.02422 1.08211 -0.43962 -0.09798 -0.00164 0.00378 -92.85204 -245.42522 891.03192 0.00120 0.00000 0.00000 0.00000 + C 4.36904 1.03326 -0.42570 0.06682 0.02728 -0.00845 -144.45105 -646.42443 -126.18077 0.01827 0.00000 0.00000 0.00000 + C 6.25205 0.10175 10.35811 -0.01286 0.00544 0.02617 -20.05798 -82.61623 280.71918 -0.01444 0.00000 0.00000 0.00000 + C 0.62178 0.13985 10.31578 -0.01606 0.00966 -0.01127 360.48580 321.19895 78.18308 -0.01467 0.00000 0.00000 0.00000 + C 6.93762 1.34653 10.37300 0.02962 -0.02339 0.02286 484.32418 -177.99293 649.74352 0.02519 0.00000 0.00000 0.00000 + C -0.15405 1.38579 10.43021 0.03181 -0.02586 -0.02346 84.42042 -586.81198 -723.55647 -0.01944 0.00000 0.00000 0.00000 + C 2.28289 2.32948 -0.39751 -0.01927 -0.00439 0.01313 -714.56137 -575.15814 -377.26457 -0.01468 0.00000 0.00000 0.00000 + C 5.10261 2.28220 -0.54184 -0.04991 0.00455 0.02666 760.26932 -98.15147 524.25843 -0.00703 0.00000 0.00000 0.00000 + C 2.97650 3.53548 -0.40137 -0.02673 0.02173 -0.01663 -265.43582 1523.24565 -229.91155 0.01171 0.00000 0.00000 0.00000 + C 4.37297 3.52235 -0.44348 0.03449 0.00232 -0.01026 -632.50450 -823.90176 -176.97130 -0.00390 0.00000 0.00000 0.00000 + C 6.28602 2.54400 10.56971 -0.03559 0.05808 -0.02295 -10.19835 372.45434 1123.49059 -0.00187 0.00000 0.00000 0.00000 + C 0.57838 2.60688 10.36916 0.01809 -0.01558 -0.00676 1342.90981 -363.08213 -1466.49071 0.00784 0.00000 0.00000 0.00000 + C 7.00385 3.80053 10.39913 -0.02188 0.00071 0.00931 103.22341 581.00776 646.12581 -0.01162 0.00000 0.00000 0.00000 + C -0.09325 3.83765 10.33864 -0.01383 0.00299 -0.00080 -651.78534 -45.22827 -1152.75188 0.02127 0.00000 0.00000 0.00000 +32 +time= 532.000 (fs) Energy= -186.49747 (Hartree) Temperature= 596.041 (Given Temp.= 655.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54782 -0.14180 -0.35000 -0.03545 -0.00500 -0.01088 -187.06810 769.35480 -609.87837 0.00655 0.00000 0.00000 0.00000 + C 0.88233 -0.05110 -0.40624 -0.10736 -0.01162 0.00411 319.31213 -131.70931 121.49784 0.00130 0.00000 0.00000 0.00000 + C 7.17219 1.11397 -0.22260 0.05423 -0.01255 -0.02782 -237.23996 -660.78317 -300.57747 0.00199 0.00000 0.00000 0.00000 + C 0.11358 1.17959 -0.26834 -0.00290 -0.01364 -0.00003 148.59957 237.23745 -1307.18580 -0.01994 0.00000 0.00000 0.00000 + C 2.06408 0.08151 10.17364 -0.05097 0.02818 0.03891 368.92236 114.91709 -106.28705 -0.00404 0.00000 0.00000 0.00000 + C 4.81790 0.15254 10.55280 0.01117 0.01218 -0.03045 1780.01977 -1067.48437 1277.83122 -0.00635 0.00000 0.00000 0.00000 + C 2.70567 1.30853 10.46628 -0.01118 0.02950 -0.03698 540.32174 628.43163 -1160.70213 0.01357 0.00000 0.00000 0.00000 + C 4.07614 1.38904 10.52490 0.06929 0.00232 0.01140 -688.74325 16.71976 143.02244 0.00701 0.00000 0.00000 0.00000 + C 6.46512 2.29205 -0.44059 0.05476 0.04050 0.00277 -358.12507 1001.59062 77.64259 0.01365 0.00000 0.00000 0.00000 + C 0.80310 2.43473 -0.25094 0.04805 -0.07511 -0.03167 -365.27137 -528.04148 -791.18522 0.00724 0.00000 0.00000 0.00000 + C 7.24341 3.55885 -0.51843 -0.02597 -0.00895 0.02548 -582.78487 -999.52156 223.42949 -0.02137 0.00000 0.00000 0.00000 + C 0.12533 3.59746 -0.45941 0.00139 0.04436 0.01680 -194.77067 -67.46303 563.89929 0.01252 0.00000 0.00000 0.00000 + C 2.02271 2.56718 10.30879 -0.01961 -0.01472 0.01109 4.91197 142.63555 1007.96106 -0.01580 0.00000 0.00000 0.00000 + C 4.84176 2.64648 10.58140 -0.00905 -0.03601 -0.01176 996.63211 420.56562 -609.34591 -0.02189 0.00000 0.00000 0.00000 + C 2.73119 3.78219 10.23480 0.00074 0.00076 0.01146 146.44709 301.26467 652.54235 0.01439 0.00000 0.00000 0.00000 + C 4.11849 3.86521 10.43245 0.02241 -0.03211 0.01185 -394.44042 -338.96894 243.81849 0.02185 0.00000 0.00000 0.00000 + C 2.20402 -0.13520 -0.46793 0.11183 0.01418 0.01671 -773.69520 -577.90068 413.25126 0.01137 0.00000 0.00000 0.00000 + C 5.10331 -0.15513 -0.39427 0.00439 -0.03534 -0.00362 -644.93355 1303.69306 212.00588 -0.00836 0.00000 0.00000 0.00000 + C 3.01935 1.07968 -0.43089 -0.09426 0.00026 0.00105 -487.00224 -243.01572 873.39346 -0.00360 0.00000 0.00000 0.00000 + C 4.37036 1.02815 -0.42726 0.05670 0.03878 -0.00681 132.07827 -511.77762 -155.80033 0.02098 0.00000 0.00000 0.00000 + C 6.25134 0.10117 10.36188 -0.00530 0.00775 0.02740 -71.50764 -57.49136 376.51979 -0.00852 0.00000 0.00000 0.00000 + C 0.62460 0.14333 10.31607 -0.01843 0.00114 -0.01352 281.98257 348.48183 29.55138 -0.01268 0.00000 0.00000 0.00000 + C 6.94349 1.34387 10.38018 0.02208 -0.01537 0.02198 586.58458 -266.31629 718.47378 0.01973 0.00000 0.00000 0.00000 + C -0.15195 1.37909 10.42229 0.03595 -0.01817 -0.02165 210.38569 -670.04816 -791.94287 -0.01643 0.00000 0.00000 0.00000 + C 2.27523 2.32376 -0.40061 -0.01089 0.00672 0.01361 -766.28774 -571.68655 -310.01001 -0.01814 0.00000 0.00000 0.00000 + C 5.10790 2.28144 -0.53571 -0.06232 0.00522 0.02409 529.59199 -76.04266 613.04831 -0.00543 0.00000 0.00000 0.00000 + C 2.97286 3.55103 -0.40426 -0.02934 -0.00411 -0.01561 -364.07386 1555.00033 -288.85756 0.00989 0.00000 0.00000 0.00000 + C 4.36828 3.51451 -0.44560 0.03715 0.01633 -0.00821 -469.11140 -784.01111 -212.02399 -0.00865 0.00000 0.00000 0.00000 + C 6.28448 2.54994 10.57960 -0.02541 0.04963 -0.02587 -154.23995 594.34162 988.79080 -0.00440 0.00000 0.00000 0.00000 + C 0.59205 2.60275 10.35477 -0.00035 -0.01032 -0.00327 1366.62867 -412.88835 -1439.60042 0.00493 0.00000 0.00000 0.00000 + C 7.00396 3.80616 10.40573 -0.02184 -0.00553 0.00743 10.62374 562.36025 660.00231 -0.00769 0.00000 0.00000 0.00000 + C -0.10009 3.83733 10.32751 0.00048 0.00080 0.00145 -683.74694 -31.44394 -1113.28461 0.01632 0.00000 0.00000 0.00000 +32 +time= 533.000 (fs) Energy= -186.50138 (Hartree) Temperature= 576.702 (Given Temp.= 655.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54458 -0.13459 -0.35632 -0.03561 -0.01580 -0.00987 -324.15671 721.01212 -631.77192 0.00621 0.00000 0.00000 0.00000 + C 0.88105 -0.05284 -0.40490 -0.11096 -0.01230 0.00348 -128.11707 -174.07351 133.83992 0.00082 0.00000 0.00000 0.00000 + C 7.17211 1.10710 -0.22662 0.05317 0.00252 -0.02960 -8.44914 -687.65898 -402.49804 -0.00093 0.00000 0.00000 0.00000 + C 0.11489 1.18132 -0.28094 -0.00708 -0.02139 0.00233 131.41767 173.19972 -1259.63341 -0.01796 0.00000 0.00000 0.00000 + C 2.06557 0.08376 10.17420 -0.04948 0.02921 0.03814 148.57378 225.09499 55.61428 -0.00631 0.00000 0.00000 0.00000 + C 4.83550 0.14275 10.56388 -0.01296 0.02056 -0.03213 1760.50881 -979.18825 1107.73654 -0.00916 0.00000 0.00000 0.00000 + C 2.71042 1.31578 10.45359 -0.01579 0.02187 -0.03265 475.27972 725.27760 -1268.46911 0.01691 0.00000 0.00000 0.00000 + C 4.07232 1.38929 10.52674 0.08621 -0.00154 0.01091 -382.39199 25.50634 184.16570 0.00152 0.00000 0.00000 0.00000 + C 6.46389 2.30334 -0.43973 0.05892 0.02293 0.00502 -122.78579 1129.49985 86.13278 0.01524 0.00000 0.00000 0.00000 + C 0.80153 2.42660 -0.25985 0.04677 -0.06451 -0.03076 -156.92588 -813.69853 -890.85755 0.01174 0.00000 0.00000 0.00000 + C 7.23674 3.54885 -0.51525 -0.02078 0.00705 0.02514 -666.98948 -999.43398 318.81108 -0.02128 0.00000 0.00000 0.00000 + C 0.12351 3.59861 -0.45329 -0.00089 0.03832 0.01543 -182.01920 115.04874 611.60785 0.00788 0.00000 0.00000 0.00000 + C 2.02196 2.56795 10.31895 -0.01238 -0.01061 0.00512 -74.88177 77.69846 1016.34837 -0.01168 0.00000 0.00000 0.00000 + C 4.85100 2.64907 10.57505 -0.02155 -0.04060 -0.00861 923.59205 259.05052 -634.80384 -0.01706 0.00000 0.00000 0.00000 + C 2.73263 3.78513 10.24155 -0.00259 0.00007 0.01111 144.12318 293.38443 675.34952 0.01295 0.00000 0.00000 0.00000 + C 4.11560 3.86064 10.43528 0.03328 -0.02640 0.01283 -289.08760 -456.98652 283.10237 0.02232 0.00000 0.00000 0.00000 + C 2.20111 -0.14019 -0.46326 0.11123 0.02254 0.01593 -291.56010 -499.28538 466.11161 0.01810 0.00000 0.00000 0.00000 + C 5.09727 -0.14400 -0.39237 0.01136 -0.05286 -0.00545 -603.63701 1112.74032 189.65573 -0.00537 0.00000 0.00000 0.00000 + C 3.01083 1.07735 -0.42243 -0.08246 0.00237 -0.00157 -851.87206 -233.09848 845.93343 -0.00822 0.00000 0.00000 0.00000 + C 4.37393 1.02479 -0.42903 0.04011 0.04908 -0.00498 357.41728 -335.73548 -177.70566 0.02232 0.00000 0.00000 0.00000 + C 6.25043 0.10093 10.36662 0.00354 0.01011 0.02805 -90.42934 -23.96131 474.08839 -0.00198 0.00000 0.00000 0.00000 + C 0.62657 0.14674 10.31581 -0.02014 -0.00745 -0.01541 196.88484 340.40643 -26.31573 -0.00975 0.00000 0.00000 0.00000 + C 6.95004 1.34068 10.38800 0.01428 -0.00615 0.02095 654.84613 -319.01329 781.59406 0.01323 0.00000 0.00000 0.00000 + C -0.14846 1.37190 10.41378 0.03776 -0.01005 -0.01958 348.63751 -719.38836 -850.90292 -0.01306 0.00000 0.00000 0.00000 + C 2.26740 2.31853 -0.40305 -0.00421 0.01555 0.01368 -782.57918 -523.57411 -243.39919 -0.01999 0.00000 0.00000 0.00000 + C 5.11047 2.28092 -0.52883 -0.06810 0.00602 0.02146 257.34204 -52.09711 688.57124 -0.00382 0.00000 0.00000 0.00000 + C 2.96816 3.56585 -0.40767 -0.02698 -0.02777 -0.01434 -469.89326 1481.66287 -341.62282 0.00808 0.00000 0.00000 0.00000 + C 4.36527 3.50762 -0.44797 0.03553 0.02829 -0.00601 -301.20711 -689.17080 -237.53825 -0.01282 0.00000 0.00000 0.00000 + C 6.28196 2.55769 10.58808 -0.01383 0.03864 -0.02832 -251.74802 774.14955 847.81675 -0.00685 0.00000 0.00000 0.00000 + C 0.60520 2.59835 10.34076 -0.01862 -0.00519 0.00004 1315.44413 -439.74042 -1400.36069 0.00224 0.00000 0.00000 0.00000 + C 7.00317 3.81135 10.41239 -0.02076 -0.01085 0.00539 -78.42636 519.43094 666.17783 -0.00384 0.00000 0.00000 0.00000 + C -0.10666 3.83706 10.31684 0.01310 -0.00161 0.00363 -656.91009 -27.05838 -1066.77830 0.01052 0.00000 0.00000 0.00000 +32 +time= 534.000 (fs) Energy= -186.50609 (Hartree) Temperature= 563.532 (Given Temp.= 655.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.54001 -0.12828 -0.36281 -0.03405 -0.02492 -0.00859 -457.23198 631.12208 -649.24814 0.00545 0.00000 0.00000 0.00000 + C 0.87531 -0.05502 -0.40346 -0.10320 -0.01334 0.00260 -574.13209 -217.80086 143.26438 -0.00068 0.00000 0.00000 0.00000 + C 7.17418 1.10057 -0.23170 0.04972 0.01621 -0.03090 207.73544 -652.91084 -508.25178 -0.00371 0.00000 0.00000 0.00000 + C 0.11587 1.18212 -0.29299 -0.01075 -0.02899 0.00430 97.96509 80.17106 -1205.16667 -0.01429 0.00000 0.00000 0.00000 + C 2.06499 0.08711 10.17628 -0.04567 0.02866 0.03683 -57.65595 335.67412 208.57363 -0.00804 0.00000 0.00000 0.00000 + C 4.85196 0.13414 10.57326 -0.03517 0.02640 -0.03297 1645.07390 -860.78795 937.82369 -0.01106 0.00000 0.00000 0.00000 + C 2.71436 1.32367 10.44003 -0.01730 0.01389 -0.02770 394.21839 788.20067 -1355.75439 0.01874 0.00000 0.00000 0.00000 + C 4.07213 1.38948 10.52896 0.09598 -0.00498 0.00978 -18.67739 18.32238 221.99293 -0.00392 0.00000 0.00000 0.00000 + C 6.46510 2.31517 -0.43870 0.05687 0.00435 0.00682 120.84454 1182.31955 103.53313 0.01593 0.00000 0.00000 0.00000 + C 0.80192 2.41613 -0.26969 0.04286 -0.04942 -0.02958 38.60066 -1046.65206 -983.91232 0.01474 0.00000 0.00000 0.00000 + C 7.22946 3.53950 -0.51115 -0.01373 0.02319 0.02440 -727.58243 -935.17867 409.62927 -0.01948 0.00000 0.00000 0.00000 + C 0.12171 3.60128 -0.44677 -0.00252 0.02854 0.01412 -179.17271 266.54975 652.54656 0.00318 0.00000 0.00000 0.00000 + C 2.02073 2.56827 10.32896 -0.00452 -0.00568 -0.00065 -122.50902 31.85070 1000.96069 -0.00686 0.00000 0.00000 0.00000 + C 4.85903 2.64992 10.56858 -0.03204 -0.04334 -0.00549 803.15494 84.94213 -647.04081 -0.01149 0.00000 0.00000 0.00000 + C 2.73391 3.78796 10.24852 -0.00576 0.00022 0.01101 128.43634 283.20583 696.48219 0.01063 0.00000 0.00000 0.00000 + C 4.11416 3.85516 10.43853 0.04128 -0.01998 0.01321 -143.64724 -547.90400 325.19006 0.02179 0.00000 0.00000 0.00000 + C 2.20281 -0.14409 -0.45812 0.09772 0.03056 0.01521 170.52115 -389.96824 514.24584 0.02297 0.00000 0.00000 0.00000 + C 5.09191 -0.13541 -0.39076 0.01770 -0.06619 -0.00713 -535.97597 858.38415 160.83014 -0.00186 0.00000 0.00000 0.00000 + C 2.99927 1.07520 -0.41433 -0.06469 0.00470 -0.00409 -1156.36762 -215.15438 809.47632 -0.01201 0.00000 0.00000 0.00000 + C 4.37901 1.02354 -0.43095 0.02000 0.05688 -0.00293 507.52658 -124.47518 -191.52932 0.02225 0.00000 0.00000 0.00000 + C 6.24970 0.10111 10.37233 0.01287 0.01239 0.02814 -72.85377 17.94634 571.15338 0.00477 0.00000 0.00000 0.00000 + C 0.62765 0.14972 10.31493 -0.02098 -0.01568 -0.01696 108.07967 298.01603 -87.85947 -0.00601 0.00000 0.00000 0.00000 + C 6.95693 1.33735 10.39639 0.00707 0.00324 0.01966 689.47235 -332.60711 838.88039 0.00620 0.00000 0.00000 0.00000 + C -0.14356 1.36455 10.40478 0.03697 -0.00183 -0.01732 489.53295 -734.56896 -900.00813 -0.00957 0.00000 0.00000 0.00000 + C 2.25968 2.31411 -0.40484 0.00092 0.02202 0.01332 -771.79253 -441.76482 -179.08973 -0.02041 0.00000 0.00000 0.00000 + C 5.11019 2.28066 -0.52132 -0.06692 0.00712 0.01886 -28.39040 -25.78327 751.25563 -0.00250 0.00000 0.00000 0.00000 + C 2.96254 3.57901 -0.41155 -0.02039 -0.04859 -0.01278 -562.71397 1316.05431 -387.57125 0.00653 0.00000 0.00000 0.00000 + C 4.36381 3.50212 -0.45051 0.03052 0.03783 -0.00375 -146.20636 -549.74031 -253.38177 -0.01611 0.00000 0.00000 0.00000 + C 6.27898 2.56672 10.59511 -0.00191 0.02626 -0.03014 -298.93283 903.46037 702.65723 -0.00898 0.00000 0.00000 0.00000 + C 0.61713 2.59390 10.32726 -0.03548 -0.00054 0.00304 1192.91083 -445.14263 -1350.17991 -0.00012 0.00000 0.00000 0.00000 + C 7.00157 3.81592 10.41903 -0.01843 -0.01497 0.00327 -159.92880 456.84390 664.40591 -0.00031 0.00000 0.00000 0.00000 + C -0.11246 3.83674 10.30670 0.02323 -0.00403 0.00581 -580.30178 -32.62410 -1013.90767 0.00423 0.00000 0.00000 0.00000 +32 +time= 535.000 (fs) Energy= -186.51153 (Hartree) Temperature= 557.485 (Given Temp.= 654.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.53421 -0.12320 -0.36943 -0.03065 -0.03152 -0.00697 -579.68577 507.93123 -661.48978 0.00430 0.00000 0.00000 0.00000 + C 0.86558 -0.05766 -0.40198 -0.08615 -0.01459 0.00166 -973.46495 -264.40116 148.92965 -0.00282 0.00000 0.00000 0.00000 + C 7.17821 1.09492 -0.23786 0.04400 0.02734 -0.03173 402.48657 -564.32678 -616.04363 -0.00636 0.00000 0.00000 0.00000 + C 0.11638 1.18172 -0.30444 -0.01386 -0.03567 0.00587 50.84634 -40.37825 -1145.69200 -0.00937 0.00000 0.00000 0.00000 + C 2.06258 0.09152 10.17979 -0.03986 0.02664 0.03501 -241.22698 440.43577 351.02318 -0.00915 0.00000 0.00000 0.00000 + C 4.86640 0.12690 10.58097 -0.05400 0.03019 -0.03300 1444.93751 -723.57787 771.33904 -0.01200 0.00000 0.00000 0.00000 + C 2.71746 1.33184 10.42582 -0.01533 0.00598 -0.02217 310.20258 817.20409 -1421.06600 0.01903 0.00000 0.00000 0.00000 + C 4.07585 1.38945 10.53150 0.09799 -0.00807 0.00792 371.87248 -2.53750 254.09885 -0.00918 0.00000 0.00000 0.00000 + C 6.46857 2.32675 -0.43742 0.04889 -0.01444 0.00816 347.65772 1158.88032 127.70900 0.01582 0.00000 0.00000 0.00000 + C 0.80403 2.40402 -0.28039 0.03673 -0.03155 -0.02789 211.35825 -1211.01962 -1069.77656 0.01623 0.00000 0.00000 0.00000 + C 7.22188 3.53142 -0.50620 -0.00532 0.03882 0.02331 -758.08129 -808.43484 494.58677 -0.01615 0.00000 0.00000 0.00000 + C 0.11988 3.60501 -0.43990 -0.00367 0.01620 0.01258 -183.20536 373.23027 687.29432 -0.00123 0.00000 0.00000 0.00000 + C 2.01937 2.56835 10.33860 0.00312 -0.00034 -0.00598 -136.63918 7.67815 963.57529 -0.00159 0.00000 0.00000 0.00000 + C 4.86548 2.64898 10.56211 -0.03971 -0.04446 -0.00245 645.02381 -94.10263 -646.76196 -0.00557 0.00000 0.00000 0.00000 + C 2.73492 3.79070 10.25569 -0.00813 0.00114 0.01120 100.54361 274.25221 717.07372 0.00755 0.00000 0.00000 0.00000 + C 4.11445 3.84906 10.44221 0.04558 -0.01336 0.01294 29.04783 -610.03804 367.60832 0.02044 0.00000 0.00000 0.00000 + C 2.20843 -0.14661 -0.45254 0.07408 0.03744 0.01442 561.56148 -252.23698 558.22805 0.02597 0.00000 0.00000 0.00000 + C 5.08746 -0.12982 -0.38950 0.02222 -0.07412 -0.00867 -445.45185 559.62389 126.35585 0.00163 0.00000 0.00000 0.00000 + C 2.98548 1.07331 -0.40669 -0.04342 0.00745 -0.00645 -1378.99774 -188.58232 764.79296 -0.01451 0.00000 0.00000 0.00000 + C 4.38472 1.02465 -0.43292 -0.00047 0.06080 -0.00070 571.09114 110.93602 -196.68118 0.02080 0.00000 0.00000 0.00000 + C 6.24952 0.10179 10.37899 0.02175 0.01439 0.02786 -18.04948 67.65937 665.69836 0.01122 0.00000 0.00000 0.00000 + C 0.62784 0.15196 10.31339 -0.02082 -0.02314 -0.01809 19.04733 223.96088 -153.62233 -0.00166 0.00000 0.00000 0.00000 + C 6.96388 1.33427 10.40528 0.00113 0.01201 0.01800 694.20825 -307.86806 889.63939 -0.00090 0.00000 0.00000 0.00000 + C -0.13734 1.35739 10.39539 0.03349 0.00630 -0.01491 622.68064 -716.44865 -939.00944 -0.00615 0.00000 0.00000 0.00000 + C 2.25227 2.31074 -0.40603 0.00468 0.02633 0.01257 -741.22443 -336.95431 -118.67687 -0.01969 0.00000 0.00000 0.00000 + C 5.10720 2.28070 -0.51330 -0.05941 0.00860 0.01636 -299.29094 4.03179 801.82089 -0.00149 0.00000 0.00000 0.00000 + C 2.95628 3.58974 -0.41581 -0.01083 -0.06591 -0.01108 -625.98554 1072.88025 -425.94381 0.00519 0.00000 0.00000 0.00000 + C 4.36363 3.49835 -0.45311 0.02328 0.04479 -0.00156 -17.15303 -376.91670 -259.74208 -0.01833 0.00000 0.00000 0.00000 + C 6.27601 2.57651 10.60066 0.00913 0.01344 -0.03126 -296.32572 978.70963 555.82922 -0.01058 0.00000 0.00000 0.00000 + C 0.62720 2.58958 10.31435 -0.04978 0.00347 0.00568 1007.26608 -431.86470 -1290.79251 -0.00208 0.00000 0.00000 0.00000 + C 6.99928 3.81972 10.42558 -0.01476 -0.01779 0.00103 -229.27760 380.12676 654.65960 0.00279 0.00000 0.00000 0.00000 + C -0.11712 3.83626 10.29715 0.03030 -0.00638 0.00795 -465.77177 -47.85221 -954.96434 -0.00215 0.00000 0.00000 0.00000 +32 +time= 536.000 (fs) Energy= -186.51738 (Hartree) Temperature= 556.594 (Given Temp.= 654.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.52737 -0.11958 -0.37610 -0.02542 -0.03518 -0.00506 -684.66013 362.64035 -667.38539 0.00287 0.00000 0.00000 0.00000 + C 0.85267 -0.06081 -0.40047 -0.06330 -0.01561 0.00086 -1290.70477 -314.73505 150.70232 -0.00504 0.00000 0.00000 0.00000 + C 7.18388 1.09058 -0.24510 0.03602 0.03515 -0.03209 567.66991 -434.11020 -724.12619 -0.00889 0.00000 0.00000 0.00000 + C 0.11631 1.17988 -0.31527 -0.01621 -0.04057 0.00700 -7.24407 -184.01066 -1083.00692 -0.00376 0.00000 0.00000 0.00000 + C 2.05863 0.09686 10.18461 -0.03247 0.02336 0.03277 -395.08725 533.82287 481.49263 -0.00963 0.00000 0.00000 0.00000 + C 4.87817 0.12114 10.58708 -0.06803 0.03238 -0.03245 1176.53056 -576.38974 611.13550 -0.01211 0.00000 0.00000 0.00000 + C 2.71984 1.33998 10.41119 -0.01019 -0.00151 -0.01614 237.37673 813.84479 -1463.02303 0.01786 0.00000 0.00000 0.00000 + C 4.08343 1.38910 10.53428 0.09263 -0.01096 0.00528 757.53600 -35.25921 277.75510 -0.01395 0.00000 0.00000 0.00000 + C 6.47392 2.33736 -0.43585 0.03639 -0.03250 0.00903 534.59350 1060.95257 156.58369 0.01502 0.00000 0.00000 0.00000 + C 0.80756 2.39104 -0.29186 0.02878 -0.01288 -0.02560 353.48968 -1298.28538 -1146.90181 0.01634 0.00000 0.00000 0.00000 + C 7.21434 3.52519 -0.50048 0.00375 0.05304 0.02193 -754.05900 -623.27007 572.64289 -0.01165 0.00000 0.00000 0.00000 + C 0.11796 3.60927 -0.43274 -0.00467 0.00262 0.01077 -191.95156 426.45587 715.22896 -0.00510 0.00000 0.00000 0.00000 + C 2.01817 2.56841 10.34767 0.00962 0.00500 -0.01076 -119.37560 6.02423 906.70277 0.00376 0.00000 0.00000 0.00000 + C 4.87009 2.64626 10.55576 -0.04381 -0.04401 0.00054 461.76766 -271.62352 -634.77515 0.00031 0.00000 0.00000 0.00000 + C 2.73556 3.79340 10.26307 -0.00935 0.00267 0.01160 64.06024 269.62406 738.38700 0.00397 0.00000 0.00000 0.00000 + C 4.11658 3.84262 10.44629 0.04579 -0.00684 0.01202 213.31989 -643.68301 407.82064 0.01847 0.00000 0.00000 0.00000 + C 2.21687 -0.14753 -0.44656 0.04470 0.04188 0.01351 843.61932 -91.52882 598.00820 0.02730 0.00000 0.00000 0.00000 + C 5.08405 -0.12742 -0.38863 0.02399 -0.07575 -0.01010 -340.09339 239.43230 86.87419 0.00461 0.00000 0.00000 0.00000 + C 2.97039 1.07180 -0.39956 -0.02072 0.01084 -0.00860 -1508.82490 -151.90457 712.72569 -0.01549 0.00000 0.00000 0.00000 + C 4.39022 1.02820 -0.43484 -0.01885 0.05958 0.00171 549.80836 354.29387 -192.81400 0.01803 0.00000 0.00000 0.00000 + C 6.25023 0.10303 10.38655 0.02900 0.01602 0.02736 70.93923 123.87737 756.43413 0.01687 0.00000 0.00000 0.00000 + C 0.62717 0.15318 10.31118 -0.01963 -0.02945 -0.01879 -66.25168 122.32508 -221.88494 0.00303 0.00000 0.00000 0.00000 + C 6.97063 1.33179 10.41461 -0.00324 0.01957 0.01593 675.26167 -248.64936 932.72125 -0.00759 0.00000 0.00000 0.00000 + C -0.12996 1.35072 10.38571 0.02748 0.01403 -0.01244 737.68497 -666.57931 -967.77127 -0.00295 0.00000 0.00000 0.00000 + C 2.24530 2.30856 -0.40666 0.00759 0.02875 0.01145 -697.12213 -218.53644 -63.51387 -0.01811 0.00000 0.00000 0.00000 + C 5.10189 2.28109 -0.50488 -0.04700 0.01054 0.01384 -530.67140 38.84684 841.22309 -0.00063 0.00000 0.00000 0.00000 + C 2.94979 3.59742 -0.42037 -0.00004 -0.07888 -0.00922 -648.85280 768.67297 -456.52178 0.00388 0.00000 0.00000 0.00000 + C 4.36442 3.49653 -0.45568 0.01492 0.04895 0.00044 78.01850 -182.09145 -257.23371 -0.01938 0.00000 0.00000 0.00000 + C 6.27352 2.58651 10.60476 0.01836 0.00084 -0.03167 -249.19736 1000.21645 410.01312 -0.01158 0.00000 0.00000 0.00000 + C 0.63491 2.58555 10.30211 -0.06044 0.00677 0.00792 770.82460 -403.15645 -1223.96495 -0.00364 0.00000 0.00000 0.00000 + C 6.99647 3.82267 10.43194 -0.00982 -0.01913 -0.00129 -281.53665 294.94679 636.74952 0.00543 0.00000 0.00000 0.00000 + C -0.12039 3.83554 10.28825 0.03418 -0.00866 0.01008 -326.86812 -72.16316 -890.27767 -0.00826 0.00000 0.00000 0.00000 +32 +time= 537.000 (fs) Energy= -186.52332 (Hartree) Temperature= 558.260 (Given Temp.= 654.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.51971 -0.11750 -0.38276 -0.01842 -0.03583 -0.00288 -765.50984 207.63067 -665.98015 0.00134 0.00000 0.00000 0.00000 + C 0.83761 -0.06449 -0.39898 -0.03803 -0.01615 0.00031 -1505.65521 -367.87275 149.27520 -0.00680 0.00000 0.00000 0.00000 + C 7.19084 1.08781 -0.25341 0.02597 0.03933 -0.03196 695.48579 -276.90014 -830.76692 -0.01126 0.00000 0.00000 0.00000 + C 0.11558 1.17645 -0.32546 -0.01743 -0.04298 0.00772 -72.93662 -342.94704 -1018.88809 0.00203 0.00000 0.00000 0.00000 + C 2.05349 0.10297 10.19060 -0.02396 0.01908 0.03008 -514.14025 611.24014 598.92890 -0.00957 0.00000 0.00000 0.00000 + C 4.88678 0.11688 10.59167 -0.07617 0.03319 -0.03148 861.15980 -425.75749 459.07132 -0.01160 0.00000 0.00000 0.00000 + C 2.72172 1.34779 10.39639 -0.00289 -0.00827 -0.00976 188.12003 780.91331 -1480.51478 0.01552 0.00000 0.00000 0.00000 + C 4.09452 1.38831 10.53718 0.08092 -0.01375 0.00193 1109.28831 -78.65041 290.12092 -0.01785 0.00000 0.00000 0.00000 + C 6.48057 2.34630 -0.43397 0.02150 -0.04845 0.00946 664.97074 893.86522 188.15198 0.01361 0.00000 0.00000 0.00000 + C 0.81215 2.37796 -0.30399 0.01937 0.00475 -0.02268 458.89729 -1307.95828 -1213.25182 0.01522 0.00000 0.00000 0.00000 + C 7.20720 3.52132 -0.49405 0.01255 0.06467 0.02032 -714.00765 -387.06651 643.00540 -0.00650 0.00000 0.00000 0.00000 + C 0.11592 3.61351 -0.42539 -0.00568 -0.01110 0.00850 -204.61532 423.06725 735.52181 -0.00828 0.00000 0.00000 0.00000 + C 2.01741 2.56867 10.35600 0.01430 0.00993 -0.01509 -76.31209 26.14567 833.14471 0.00880 0.00000 0.00000 0.00000 + C 4.87278 2.64185 10.54964 -0.04384 -0.04202 0.00348 268.41246 -441.63778 -611.66176 0.00581 0.00000 0.00000 0.00000 + C 2.73580 3.79611 10.27068 -0.00921 0.00449 0.01216 23.93727 271.58936 761.26985 0.00019 0.00000 0.00000 0.00000 + C 4.12051 3.83612 10.45072 0.04197 -0.00068 0.01057 392.50803 -650.32816 443.31288 0.01608 0.00000 0.00000 0.00000 + C 2.22684 -0.14671 -0.44023 0.01423 0.04253 0.01234 997.65104 81.77900 633.30183 0.02719 0.00000 0.00000 0.00000 + C 5.08174 -0.12819 -0.38820 0.02266 -0.07087 -0.01140 -231.33086 -76.49664 42.95764 0.00678 0.00000 0.00000 0.00000 + C 2.95496 1.07077 -0.39302 0.00162 0.01498 -0.01040 -1543.44505 -102.81983 654.31805 -0.01501 0.00000 0.00000 0.00000 + C 4.39477 1.03405 -0.43664 -0.03352 0.05290 0.00421 455.04688 584.90677 -179.51403 0.01413 0.00000 0.00000 0.00000 + C 6.25210 0.10488 10.39498 0.03361 0.01711 0.02684 186.51984 184.93686 842.81235 0.02131 0.00000 0.00000 0.00000 + C 0.62574 0.15316 10.30827 -0.01755 -0.03422 -0.01900 -143.89588 -1.47326 -290.98070 0.00775 0.00000 0.00000 0.00000 + C 6.97703 1.33018 10.42428 -0.00587 0.02565 0.01343 639.85366 -160.90754 966.82642 -0.01348 0.00000 0.00000 0.00000 + C -0.12171 1.34485 10.37585 0.01936 0.02095 -0.00990 825.15037 -587.58994 -986.47724 -0.00008 0.00000 0.00000 0.00000 + C 2.23887 2.30761 -0.40681 0.01002 0.02951 0.01002 -643.30882 -94.43973 -14.83117 -0.01577 0.00000 0.00000 0.00000 + C 5.09485 2.28189 -0.49619 -0.03168 0.01283 0.01143 -704.32871 80.41772 869.86135 0.00028 0.00000 0.00000 0.00000 + C 2.94351 3.60165 -0.42516 0.01034 -0.08650 -0.00735 -627.66078 422.60127 -478.95619 0.00229 0.00000 0.00000 0.00000 + C 4.36578 3.49676 -0.45815 0.00636 0.05023 0.00222 136.12542 22.95308 -246.94296 -0.01926 0.00000 0.00000 0.00000 + C 6.27186 2.59622 10.60744 0.02498 -0.01099 -0.03139 -166.32456 970.71449 267.77403 -0.01199 0.00000 0.00000 0.00000 + C 0.63991 2.58192 10.29060 -0.06665 0.00938 0.00980 499.70002 -362.36742 -1151.48602 -0.00478 0.00000 0.00000 0.00000 + C 6.99334 3.82474 10.43805 -0.00387 -0.01898 -0.00363 -312.21353 207.46175 610.57812 0.00767 0.00000 0.00000 0.00000 + C -0.12216 3.83449 10.28005 0.03490 -0.01082 0.01212 -177.14179 -105.00963 -819.98096 -0.01376 0.00000 0.00000 0.00000 +32 +time= 538.000 (fs) Energy= -186.52915 (Hartree) Temperature= 560.727 (Given Temp.= 653.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.51155 -0.11695 -0.38932 -0.01000 -0.03368 -0.00055 -815.97473 55.21865 -656.40218 -0.00010 0.00000 0.00000 0.00000 + C 0.82149 -0.06870 -0.39752 -0.01301 -0.01596 0.00008 -1612.23447 -421.78975 145.76294 -0.00772 0.00000 0.00000 0.00000 + C 7.19863 1.08673 -0.26275 0.01410 0.04007 -0.03136 778.92941 -108.03268 -934.22290 -0.01327 0.00000 0.00000 0.00000 + C 0.11416 1.17138 -0.33501 -0.01718 -0.04231 0.00804 -141.50173 -506.83719 -954.91228 0.00758 0.00000 0.00000 0.00000 + C 2.04754 0.10966 10.19762 -0.01478 0.01407 0.02703 -595.14959 669.34187 702.16584 -0.00905 0.00000 0.00000 0.00000 + C 4.89202 0.11411 10.59484 -0.07773 0.03272 -0.03025 523.73115 -277.09834 316.29916 -0.01074 0.00000 0.00000 0.00000 + C 2.72342 1.35501 10.38166 0.00522 -0.01400 -0.00321 170.37999 722.29248 -1472.88722 0.01229 0.00000 0.00000 0.00000 + C 4.10855 1.38699 10.54007 0.06432 -0.01643 -0.00192 1403.05712 -132.05552 288.71254 -0.02054 0.00000 0.00000 0.00000 + C 6.48788 2.35298 -0.43177 0.00656 -0.06077 0.00950 731.17964 668.17022 220.61073 0.01161 0.00000 0.00000 0.00000 + C 0.81738 2.36549 -0.31666 0.00878 0.01985 -0.01921 523.04827 -1246.78190 -1266.71997 0.01302 0.00000 0.00000 0.00000 + C 7.20080 3.52020 -0.48700 0.02002 0.07230 0.01861 -640.10134 -111.56570 705.11591 -0.00128 0.00000 0.00000 0.00000 + C 0.11370 3.61715 -0.41792 -0.00677 -0.02392 0.00596 -221.15867 364.38790 746.56684 -0.01069 0.00000 0.00000 0.00000 + C 2.01725 2.56933 10.36345 0.01673 0.01404 -0.01897 -15.67214 65.70653 745.10027 0.01310 0.00000 0.00000 0.00000 + C 4.87359 2.63586 10.54387 -0.03965 -0.03838 0.00628 81.46656 -598.45313 -577.95446 0.01067 0.00000 0.00000 0.00000 + C 2.73566 3.79893 10.27855 -0.00782 0.00638 0.01277 -14.27053 281.18335 786.38942 -0.00342 0.00000 0.00000 0.00000 + C 4.12602 3.82980 10.45544 0.03465 0.00490 0.00870 550.71223 -632.28527 472.12398 0.01344 0.00000 0.00000 0.00000 + C 2.23708 -0.14419 -0.43359 -0.01359 0.03843 0.01085 1023.67642 252.20967 663.25985 0.02580 0.00000 0.00000 0.00000 + C 5.08042 -0.13181 -0.38825 0.01848 -0.06001 -0.01256 -131.72063 -362.36147 -4.78514 0.00803 0.00000 0.00000 0.00000 + C 2.94008 1.07038 -0.38711 0.02224 0.01966 -0.01183 -1487.50340 -38.58714 591.07286 -0.01321 0.00000 0.00000 0.00000 + C 4.39781 1.04186 -0.43821 -0.04398 0.04134 0.00668 304.15538 781.43289 -156.65777 0.00935 0.00000 0.00000 0.00000 + C 6.25527 0.10736 10.40423 0.03483 0.01754 0.02633 317.30942 248.64611 925.07336 0.02423 0.00000 0.00000 0.00000 + C 0.62363 0.15176 10.30468 -0.01478 -0.03700 -0.01876 -210.68851 -140.64418 -358.97960 0.01217 0.00000 0.00000 0.00000 + C 6.98298 1.32966 10.43418 -0.00692 0.03012 0.01059 595.52203 -51.40107 990.55834 -0.01829 0.00000 0.00000 0.00000 + C -0.11293 1.34001 10.36589 0.00978 0.02660 -0.00740 877.52410 -483.55500 -995.22297 0.00235 0.00000 0.00000 0.00000 + C 2.23305 2.30790 -0.40655 0.01226 0.02876 0.00835 -581.97882 28.63982 26.39785 -0.01270 0.00000 0.00000 0.00000 + C 5.08674 2.28319 -0.48730 -0.01528 0.01531 0.00904 -810.68714 130.06834 888.54187 0.00140 0.00000 0.00000 0.00000 + C 2.93786 3.60222 -0.43010 0.01889 -0.08775 -0.00540 -565.51589 57.19418 -493.55405 0.00018 0.00000 0.00000 0.00000 + C 4.36735 3.49903 -0.46045 -0.00173 0.04852 0.00370 157.67173 226.59043 -230.00265 -0.01803 0.00000 0.00000 0.00000 + C 6.27126 2.60517 10.60876 0.02856 -0.02174 -0.03056 -59.37109 894.99647 131.49669 -0.01194 0.00000 0.00000 0.00000 + C 0.64203 2.57880 10.27985 -0.06794 0.01141 0.01140 212.57904 -312.60963 -1074.79033 -0.00551 0.00000 0.00000 0.00000 + C 6.99016 3.82598 10.44381 0.00277 -0.01741 -0.00601 -317.95097 123.63535 576.29502 0.00954 0.00000 0.00000 0.00000 + C -0.12245 3.83303 10.27260 0.03287 -0.01274 0.01406 -29.46284 -145.65628 -744.45196 -0.01832 0.00000 0.00000 0.00000 +32 +time= 539.000 (fs) Energy= -186.53470 (Hartree) Temperature= 562.853 (Given Temp.= 653.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.50324 -0.11778 -0.39570 -0.00064 -0.02926 0.00183 -831.29373 -83.57193 -638.23748 -0.00122 0.00000 0.00000 0.00000 + C 0.80534 -0.07344 -0.39610 0.01002 -0.01508 0.00016 -1615.08825 -473.61814 141.57846 -0.00766 0.00000 0.00000 0.00000 + C 7.20675 1.08732 -0.27308 0.00094 0.03783 -0.03021 812.11859 58.42219 -1032.82701 -0.01464 0.00000 0.00000 0.00000 + C 0.11209 1.16475 -0.34394 -0.01519 -0.03849 0.00800 -207.00026 -663.31086 -892.51059 0.01254 0.00000 0.00000 0.00000 + C 2.04117 0.11672 10.20552 -0.00547 0.00863 0.02371 -636.81540 705.80411 790.38073 -0.00820 0.00000 0.00000 0.00000 + C 4.89393 0.11276 10.59667 -0.07273 0.03094 -0.02882 191.08789 -135.31292 183.33452 -0.00968 0.00000 0.00000 0.00000 + C 2.72529 1.36144 10.36726 0.01276 -0.01839 0.00326 186.36214 642.85626 -1440.17175 0.00847 0.00000 0.00000 0.00000 + C 4.12476 1.38504 10.54279 0.04436 -0.01897 -0.00607 1621.27538 -194.83157 271.92438 -0.02168 0.00000 0.00000 0.00000 + C 6.49523 2.35699 -0.42924 -0.00651 -0.06794 0.00915 735.16783 400.08367 252.44002 0.00900 0.00000 0.00000 0.00000 + C 0.82281 2.35422 -0.32971 -0.00258 0.03143 -0.01541 542.53947 -1127.25147 -1305.56423 0.00990 0.00000 0.00000 0.00000 + C 7.19541 3.52206 -0.47941 0.02525 0.07454 0.01690 -538.70658 186.19297 758.96274 0.00347 0.00000 0.00000 0.00000 + C 0.11129 3.61971 -0.41045 -0.00786 -0.03509 0.00321 -241.81826 255.69477 747.61181 -0.01233 0.00000 0.00000 0.00000 + C 2.01778 2.57053 10.36990 0.01680 0.01703 -0.02245 52.92243 120.82582 644.72120 0.01631 0.00000 0.00000 0.00000 + C 4.87277 2.62850 10.53852 -0.03159 -0.03290 0.00893 -82.42469 -736.05808 -534.41987 0.01473 0.00000 0.00000 0.00000 + C 2.73520 3.80191 10.28669 -0.00541 0.00813 0.01337 -45.65864 298.43600 813.91857 -0.00653 0.00000 0.00000 0.00000 + C 4.13276 3.82387 10.46037 0.02471 0.00970 0.00653 674.63517 -592.67902 492.85170 0.01061 0.00000 0.00000 0.00000 + C 2.24644 -0.14018 -0.42673 -0.03645 0.02949 0.00904 936.55412 400.81347 686.82763 0.02319 0.00000 0.00000 0.00000 + C 5.07990 -0.13777 -0.38881 0.01215 -0.04457 -0.01351 -52.39151 -595.34838 -55.76675 0.00846 0.00000 0.00000 0.00000 + C 2.92657 1.07081 -0.38186 0.04010 0.02441 -0.01288 -1350.73100 42.63921 524.54403 -0.01040 0.00000 0.00000 0.00000 + C 4.39897 1.05111 -0.43945 -0.05032 0.02651 0.00895 115.72090 925.42492 -124.58164 0.00410 0.00000 0.00000 0.00000 + C 6.25976 0.11049 10.41427 0.03255 0.01720 0.02590 449.22538 312.34202 1003.50955 0.02550 0.00000 0.00000 0.00000 + C 0.62099 0.14889 10.30043 -0.01154 -0.03740 -0.01806 -264.28653 -286.85072 -424.20250 0.01595 0.00000 0.00000 0.00000 + C 6.98847 1.33039 10.44421 -0.00667 0.03292 0.00749 548.86431 72.79720 1002.90103 -0.02181 0.00000 0.00000 0.00000 + C -0.10403 1.33641 10.35595 -0.00052 0.03048 -0.00488 890.06886 -360.23563 -994.40219 0.00432 0.00000 0.00000 0.00000 + C 2.22791 2.30935 -0.40595 0.01446 0.02663 0.00655 -513.99564 144.81568 59.57676 -0.00889 0.00000 0.00000 0.00000 + C 5.07826 2.28508 -0.47832 0.00059 0.01763 0.00669 -847.69498 188.36736 897.71425 0.00277 0.00000 0.00000 0.00000 + C 2.93315 3.59921 -0.43510 0.02471 -0.08214 -0.00341 -471.02580 -301.73429 -500.21741 -0.00247 0.00000 0.00000 0.00000 + C 4.36881 3.50320 -0.46252 -0.00887 0.04388 0.00492 145.75535 417.05124 -207.77915 -0.01582 0.00000 0.00000 0.00000 + C 6.27185 2.61295 10.60879 0.02908 -0.03115 -0.02925 58.72201 778.72421 3.03463 -0.01156 0.00000 0.00000 0.00000 + C 0.64133 2.57623 10.26990 -0.06425 0.01284 0.01278 -70.55351 -256.44586 -994.99645 -0.00578 0.00000 0.00000 0.00000 + C 6.98720 3.82647 10.44915 0.00957 -0.01457 -0.00823 -296.77494 48.93259 533.93365 0.01106 0.00000 0.00000 0.00000 + C -0.12140 3.83110 10.26596 0.02848 -0.01441 0.01580 105.23990 -192.97481 -664.08862 -0.02170 0.00000 0.00000 0.00000 +32 +time= 540.000 (fs) Energy= -186.53967 (Hartree) Temperature= 563.218 (Given Temp.= 653.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.49515 -0.11979 -0.40182 0.00884 -0.02308 0.00409 -808.80904 -200.19887 -611.50115 -0.00194 0.00000 0.00000 0.00000 + C 0.79009 -0.07865 -0.39472 0.03018 -0.01371 0.00047 -1525.51429 -520.71593 137.95705 -0.00666 0.00000 0.00000 0.00000 + C 7.21466 1.08943 -0.28433 -0.01274 0.03318 -0.02850 791.42037 210.73262 -1124.66178 -0.01514 0.00000 0.00000 0.00000 + C 0.10947 1.15675 -0.35227 -0.01147 -0.03185 0.00763 -262.58600 -799.98610 -832.98386 0.01668 0.00000 0.00000 0.00000 + C 2.03477 0.12392 10.21415 0.00350 0.00300 0.02018 -639.85022 719.66554 863.07023 -0.00710 0.00000 0.00000 0.00000 + C 4.89282 0.11271 10.59727 -0.06183 0.02773 -0.02716 -110.83244 -5.20125 60.45613 -0.00842 0.00000 0.00000 0.00000 + C 2.72761 1.36692 10.35342 0.01871 -0.02126 0.00954 232.71196 548.57015 -1383.39543 0.00421 0.00000 0.00000 0.00000 + C 4.14229 1.38238 10.54518 0.02248 -0.02110 -0.01022 1752.98115 -266.16687 238.99537 -0.02110 0.00000 0.00000 0.00000 + C 6.50210 2.35810 -0.42642 -0.01665 -0.06889 0.00841 686.46431 111.36698 282.06742 0.00581 0.00000 0.00000 0.00000 + C 0.82797 2.34457 -0.34300 -0.01418 0.03916 -0.01147 515.67604 -965.22794 -1328.89161 0.00605 0.00000 0.00000 0.00000 + C 7.19122 3.52690 -0.47136 0.02766 0.07051 0.01513 -419.60485 484.11830 804.84791 0.00734 0.00000 0.00000 0.00000 + C 0.10862 3.62076 -0.40307 -0.00866 -0.04396 0.00040 -266.49711 105.11743 738.10234 -0.01317 0.00000 0.00000 0.00000 + C 2.01898 2.57240 10.37523 0.01492 0.01860 -0.02562 119.76621 186.54052 533.81970 0.01822 0.00000 0.00000 0.00000 + C 4.87068 2.62002 10.53370 -0.02041 -0.02554 0.01134 -208.54474 -847.80350 -481.92283 0.01786 0.00000 0.00000 0.00000 + C 2.73454 3.80514 10.29512 -0.00235 0.00953 0.01381 -66.30466 322.56719 843.79987 -0.00884 0.00000 0.00000 0.00000 + C 4.14031 3.81852 10.46542 0.01320 0.01354 0.00426 754.88001 -535.27238 504.54810 0.00760 0.00000 0.00000 0.00000 + C 2.25404 -0.13509 -0.41970 -0.05335 0.01669 0.00695 759.84246 508.82941 702.91830 0.01941 0.00000 0.00000 0.00000 + C 5.07989 -0.14535 -0.38990 0.00473 -0.02617 -0.01414 -1.33668 -758.83171 -109.07952 0.00823 0.00000 0.00000 0.00000 + C 2.91511 1.07222 -0.37730 0.05434 0.02844 -0.01356 -1146.63479 140.75530 456.24995 -0.00697 0.00000 0.00000 0.00000 + C 4.39804 1.06117 -0.44030 -0.05306 0.01041 0.01089 -92.67705 1005.44944 -84.36856 -0.00117 0.00000 0.00000 0.00000 + C 6.26544 0.11422 10.42505 0.02716 0.01604 0.02541 568.22206 372.97827 1078.68458 0.02509 0.00000 0.00000 0.00000 + C 0.61795 0.14458 10.29558 -0.00804 -0.03518 -0.01696 -303.29463 -430.46575 -484.94439 0.01876 0.00000 0.00000 0.00000 + C 6.99352 1.33244 10.45424 -0.00544 0.03406 0.00417 505.14692 204.68917 1003.11140 -0.02395 0.00000 0.00000 0.00000 + C -0.09542 1.33416 10.34611 -0.01083 0.03213 -0.00239 861.10560 -225.24490 -984.25889 0.00579 0.00000 0.00000 0.00000 + C 2.22351 2.31184 -0.40511 0.01647 0.02322 0.00472 -439.60091 248.88041 84.46402 -0.00440 0.00000 0.00000 0.00000 + C 5.07007 2.28762 -0.46935 0.01481 0.01941 0.00439 -819.67441 254.50359 897.85012 0.00421 0.00000 0.00000 0.00000 + C 2.92958 3.59293 -0.44009 0.02758 -0.07003 -0.00131 -356.18086 -627.08312 -498.97934 -0.00550 0.00000 0.00000 0.00000 + C 4.36986 3.50903 -0.46434 -0.01482 0.03646 0.00581 105.22801 583.17840 -181.48727 -0.01277 0.00000 0.00000 0.00000 + C 6.27360 2.61924 10.60763 0.02690 -0.03893 -0.02757 175.36562 628.36416 -116.14719 -0.01097 0.00000 0.00000 0.00000 + C 0.63803 2.57427 10.26077 -0.05608 0.01379 0.01397 -330.06108 -196.40546 -912.92841 -0.00557 0.00000 0.00000 0.00000 + C 6.98471 3.82635 10.45400 0.01601 -0.01071 -0.01027 -248.85319 -11.87307 484.30802 0.01213 0.00000 0.00000 0.00000 + C -0.11922 3.82864 10.26017 0.02228 -0.01565 0.01733 218.04621 -245.83001 -579.70027 -0.02371 0.00000 0.00000 0.00000 +32 +time= 541.000 (fs) Energy= -186.54363 (Hartree) Temperature= 559.525 (Given Temp.= 652.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.48766 -0.12267 -0.40759 0.01766 -0.01567 0.00615 -749.06214 -288.33311 -576.86192 -0.00226 0.00000 0.00000 0.00000 + C 0.77651 -0.08426 -0.39336 0.04698 -0.01215 0.00097 -1357.83512 -561.27286 135.86410 -0.00489 0.00000 0.00000 0.00000 + C 7.22183 1.09282 -0.29641 -0.02594 0.02666 -0.02625 716.34453 339.73668 -1207.74806 -0.01463 0.00000 0.00000 0.00000 + C 0.10645 1.14768 -0.36004 -0.00633 -0.02307 0.00698 -301.60435 -906.28361 -777.44605 0.01981 0.00000 0.00000 0.00000 + C 2.02870 0.13102 10.22335 0.01163 -0.00247 0.01652 -606.80442 710.80847 920.00441 -0.00582 0.00000 0.00000 0.00000 + C 4.88923 0.11379 10.59676 -0.04634 0.02295 -0.02517 -359.44270 107.93415 -51.94157 -0.00691 0.00000 0.00000 0.00000 + C 2.73063 1.37138 10.34038 0.02240 -0.02248 0.01548 302.11433 445.89554 -1303.94600 -0.00036 0.00000 0.00000 0.00000 + C 4.16023 1.37894 10.54708 -0.00006 -0.02252 -0.01417 1793.19868 -344.32519 190.39647 -0.01873 0.00000 0.00000 0.00000 + C 6.50808 2.35637 -0.42334 -0.02353 -0.06340 0.00736 598.54118 -172.54951 308.08315 0.00219 0.00000 0.00000 0.00000 + C 0.83239 2.33679 -0.35637 -0.02523 0.04317 -0.00747 442.82480 -777.36512 -1336.62484 0.00168 0.00000 0.00000 0.00000 + C 7.18827 3.53447 -0.46293 0.02732 0.06016 0.01341 -294.58460 757.20594 842.93674 0.01013 0.00000 0.00000 0.00000 + C 0.10568 3.61999 -0.39588 -0.00898 -0.04998 -0.00234 -293.95811 -77.01823 718.11209 -0.01321 0.00000 0.00000 0.00000 + C 2.02075 2.57497 10.37937 0.01167 0.01868 -0.02846 177.07481 256.87057 413.81314 0.01876 0.00000 0.00000 0.00000 + C 4.86783 2.61075 10.52949 -0.00729 -0.01641 0.01343 -285.56995 -926.96675 -421.54469 0.01994 0.00000 0.00000 0.00000 + C 2.73380 3.80866 10.30388 0.00096 0.01042 0.01405 -73.91710 351.94504 875.34517 -0.01015 0.00000 0.00000 0.00000 + C 4.14818 3.81387 10.47049 0.00130 0.01623 0.00206 786.52605 -464.39692 507.15125 0.00440 0.00000 0.00000 0.00000 + C 2.25925 -0.12947 -0.41259 -0.06416 0.00192 0.00456 520.25567 561.91178 710.65762 0.01451 0.00000 0.00000 0.00000 + C 5.08007 -0.15379 -0.39153 -0.00279 -0.00663 -0.01443 17.97119 -843.17030 -163.45789 0.00757 0.00000 0.00000 0.00000 + C 2.90619 1.07474 -0.37342 0.06437 0.03085 -0.01392 -891.61850 252.52132 387.67010 -0.00332 0.00000 0.00000 0.00000 + C 4.39498 1.07135 -0.44067 -0.05263 -0.00488 0.01239 -306.12236 1018.40905 -37.48953 -0.00603 0.00000 0.00000 0.00000 + C 6.27207 0.11849 10.43656 0.01964 0.01405 0.02471 662.23262 427.41477 1150.59653 0.02314 0.00000 0.00000 0.00000 + C 0.61468 0.13897 10.29019 -0.00448 -0.03028 -0.01549 -327.15914 -561.13862 -539.77088 0.02038 0.00000 0.00000 0.00000 + C 6.99820 1.33581 10.46415 -0.00367 0.03354 0.00076 468.18343 337.46799 990.72245 -0.02469 0.00000 0.00000 0.00000 + C -0.08751 1.33328 10.33646 -0.02045 0.03132 0.00009 791.75467 -87.71922 -965.09953 0.00674 0.00000 0.00000 0.00000 + C 2.21991 2.31520 -0.40409 0.01803 0.01862 0.00290 -359.61907 336.18644 101.24061 0.00062 0.00000 0.00000 0.00000 + C 5.06271 2.29088 -0.46045 0.02651 0.02022 0.00222 -735.30733 326.15405 889.45244 0.00546 0.00000 0.00000 0.00000 + C 2.92725 3.58399 -0.44499 0.02784 -0.05257 0.00090 -233.36804 -893.97279 -489.67197 -0.00855 0.00000 0.00000 0.00000 + C 4.37028 3.51618 -0.46586 -0.01932 0.02659 0.00648 41.78033 714.63363 -152.45433 -0.00906 0.00000 0.00000 0.00000 + C 6.27640 2.62375 10.60538 0.02269 -0.04470 -0.02565 279.83542 451.38298 -225.04185 -0.01024 0.00000 0.00000 0.00000 + C 0.63254 2.57292 10.25248 -0.04421 0.01417 0.01502 -548.81415 -134.46423 -829.21097 -0.00487 0.00000 0.00000 0.00000 + C 6.98295 3.82580 10.45828 0.02157 -0.00621 -0.01200 -176.29864 -55.13561 428.32124 0.01267 0.00000 0.00000 0.00000 + C -0.11620 3.82562 10.25525 0.01482 -0.01622 0.01855 302.44801 -302.36633 -492.05742 -0.02426 0.00000 0.00000 0.00000 +32 +time= 542.000 (fs) Energy= -186.54623 (Hartree) Temperature= 549.361 (Given Temp.= 652.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.48110 -0.12611 -0.41294 0.02488 -0.00747 0.00785 -655.79643 -344.01678 -535.38626 -0.00226 0.00000 0.00000 0.00000 + C 0.76523 -0.09021 -0.39200 0.06011 -0.01070 0.00156 -1127.76678 -594.82123 135.98480 -0.00259 0.00000 0.00000 0.00000 + C 7.22773 1.09721 -0.30921 -0.03755 0.01870 -0.02356 590.27048 438.75426 -1280.38399 -0.01314 0.00000 0.00000 0.00000 + C 0.10326 1.13794 -0.36731 -0.00042 -0.01302 0.00617 -318.84408 -974.53988 -726.85658 0.02185 0.00000 0.00000 0.00000 + C 2.02328 0.13783 10.23297 0.01856 -0.00757 0.01288 -542.17448 680.55867 961.26736 -0.00438 0.00000 0.00000 0.00000 + C 4.88385 0.11577 10.59523 -0.02791 0.01656 -0.02284 -538.09940 198.40398 -152.99364 -0.00512 0.00000 0.00000 0.00000 + C 2.73448 1.37480 10.32835 0.02368 -0.02216 0.02085 384.83858 341.59991 -1203.79084 -0.00509 0.00000 0.00000 0.00000 + C 4.17765 1.37467 10.54835 -0.02209 -0.02273 -0.01770 1742.02449 -426.33779 127.26233 -0.01475 0.00000 0.00000 0.00000 + C 6.51294 2.35211 -0.42005 -0.02766 -0.05216 0.00606 485.64540 -426.04833 329.38121 -0.00155 0.00000 0.00000 0.00000 + C 0.83567 2.33100 -0.36966 -0.03497 0.04382 -0.00349 327.40311 -579.30700 -1329.04657 -0.00298 0.00000 0.00000 0.00000 + C 7.18652 3.54428 -0.45419 0.02474 0.04445 0.01168 -174.87626 980.92993 873.67889 0.01187 0.00000 0.00000 0.00000 + C 0.10246 3.61720 -0.38900 -0.00849 -0.05282 -0.00494 -322.21997 -278.53512 688.21127 -0.01251 0.00000 0.00000 0.00000 + C 2.02295 2.57823 10.38223 0.00778 0.01726 -0.03092 219.60201 325.71913 286.12134 0.01797 0.00000 0.00000 0.00000 + C 4.86476 2.60108 10.52594 0.00639 -0.00597 0.01511 -307.15626 -967.51806 -354.79910 0.02087 0.00000 0.00000 0.00000 + C 2.73312 3.81250 10.31296 0.00422 0.01073 0.01400 -67.88735 384.42921 907.78735 -0.01040 0.00000 0.00000 0.00000 + C 4.15587 3.81002 10.47550 -0.00996 0.01768 0.00007 769.48954 -385.02258 501.16887 0.00104 0.00000 0.00000 0.00000 + C 2.26169 -0.12394 -0.40550 -0.06930 -0.01248 0.00200 243.96124 553.79086 709.11158 0.00865 0.00000 0.00000 0.00000 + C 5.08013 -0.16225 -0.39371 -0.00950 0.01253 -0.01439 6.08227 -846.22474 -217.57634 0.00661 0.00000 0.00000 0.00000 + C 2.90015 1.07845 -0.37022 0.06963 0.03078 -0.01400 -603.94077 371.08624 319.98343 0.00017 0.00000 0.00000 0.00000 + C 4.38986 1.08105 -0.44053 -0.04936 -0.01778 0.01340 -511.93932 969.59745 14.11729 -0.01012 0.00000 0.00000 0.00000 + C 6.27930 0.12322 10.44875 0.01111 0.01131 0.02369 723.47903 472.53845 1218.68524 0.01990 0.00000 0.00000 0.00000 + C 0.61132 0.13229 10.28431 -0.00095 -0.02292 -0.01375 -336.12163 -668.60261 -587.52437 0.02071 0.00000 0.00000 0.00000 + C 7.00260 1.34046 10.47381 -0.00162 0.03133 -0.00272 439.92499 464.59434 965.72213 -0.02408 0.00000 0.00000 0.00000 + C -0.08065 1.33370 10.32708 -0.02877 0.02806 0.00251 685.93793 42.42809 -937.27760 0.00716 0.00000 0.00000 0.00000 + C 2.21715 2.31922 -0.40299 0.01884 0.01301 0.00118 -275.91771 402.53798 110.22266 0.00588 0.00000 0.00000 0.00000 + C 5.05665 2.29488 -0.45172 0.03518 0.01962 0.00019 -606.35519 399.32108 873.29129 0.00617 0.00000 0.00000 0.00000 + C 2.92612 3.57317 -0.44971 0.02600 -0.03157 0.00322 -113.27324 -1082.82400 -472.03724 -0.01118 0.00000 0.00000 0.00000 + C 4.36990 3.52421 -0.46708 -0.02226 0.01499 0.00698 -38.16265 802.73379 -121.66020 -0.00487 0.00000 0.00000 0.00000 + C 6.28005 2.62631 10.60214 0.01724 -0.04808 -0.02347 364.37398 256.38605 -323.14038 -0.00934 0.00000 0.00000 0.00000 + C 0.62541 2.57220 10.24504 -0.02981 0.01398 0.01589 -713.41715 -72.86159 -744.38279 -0.00372 0.00000 0.00000 0.00000 + C 6.98211 3.82501 10.46195 0.02582 -0.00154 -0.01332 -83.35934 -78.87769 367.29229 0.01255 0.00000 0.00000 0.00000 + C -0.11265 3.82202 10.25122 0.00668 -0.01592 0.01948 354.27497 -359.87202 -402.43342 -0.02332 0.00000 0.00000 0.00000 +32 +time= 543.000 (fs) Energy= -186.54735 (Hartree) Temperature= 531.471 (Given Temp.= 652.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47574 -0.12976 -0.41783 0.02981 0.00116 0.00919 -536.39620 -365.02708 -488.67492 -0.00207 0.00000 0.00000 0.00000 + C 0.75671 -0.09643 -0.39062 0.06931 -0.00960 0.00220 -851.76431 -622.14596 138.67883 -0.00005 0.00000 0.00000 0.00000 + C 7.23194 1.10224 -0.32262 -0.04650 0.00972 -0.02055 420.92920 503.00945 -1341.32411 -0.01082 0.00000 0.00000 0.00000 + C 0.10015 1.12793 -0.37413 0.00550 -0.00272 0.00518 -311.83957 -1000.91338 -681.73987 0.02277 0.00000 0.00000 0.00000 + C 2.01876 0.14414 10.24284 0.02396 -0.01208 0.00932 -451.65532 631.03333 987.48997 -0.00287 0.00000 0.00000 0.00000 + C 4.87747 0.11837 10.59281 -0.00830 0.00865 -0.02011 -637.18912 260.49233 -241.90651 -0.00308 0.00000 0.00000 0.00000 + C 2.73919 1.37722 10.31749 0.02263 -0.02046 0.02552 470.81047 241.89855 -1085.72674 -0.00976 0.00000 0.00000 0.00000 + C 4.19369 1.36960 10.54887 -0.04253 -0.02123 -0.02068 1604.17359 -507.35384 51.63517 -0.00950 0.00000 0.00000 0.00000 + C 6.51654 2.34584 -0.41660 -0.02993 -0.03658 0.00468 359.52915 -627.05364 345.10011 -0.00504 0.00000 0.00000 0.00000 + C 0.83743 2.32715 -0.38273 -0.04244 0.04165 0.00046 175.79679 -384.72446 -1306.80512 -0.00761 0.00000 0.00000 0.00000 + C 7.18583 3.55564 -0.44522 0.02078 0.02501 0.00991 -69.22780 1135.32701 897.40138 0.01280 0.00000 0.00000 0.00000 + C 0.09898 3.61234 -0.38251 -0.00706 -0.05225 -0.00734 -348.04044 -486.27636 649.25808 -0.01120 0.00000 0.00000 0.00000 + C 2.02540 2.58210 10.38376 0.00391 0.01460 -0.03290 245.28765 387.20278 152.23626 0.01599 0.00000 0.00000 0.00000 + C 4.86203 2.59142 10.52310 0.01923 0.00504 0.01633 -272.72377 -965.35636 -283.40239 0.02061 0.00000 0.00000 0.00000 + C 2.73263 3.81668 10.32236 0.00708 0.01033 0.01362 -48.86301 417.65703 940.02890 -0.00967 0.00000 0.00000 0.00000 + C 4.16295 3.80700 10.48038 -0.01966 0.01786 -0.00167 707.76679 -302.34882 487.76966 -0.00236 0.00000 0.00000 0.00000 + C 2.26123 -0.11906 -0.39852 -0.06938 -0.02438 -0.00064 -45.35584 487.71969 697.86962 0.00207 0.00000 0.00000 0.00000 + C 5.07980 -0.16997 -0.39641 -0.01487 0.03006 -0.01401 -32.84285 -771.95370 -270.24107 0.00540 0.00000 0.00000 0.00000 + C 2.89712 1.08332 -0.36768 0.06986 0.02768 -0.01386 -303.47588 486.45341 254.16727 0.00321 0.00000 0.00000 0.00000 + C 4.38287 1.08975 -0.43985 -0.04338 -0.02720 0.01387 -699.22547 870.53348 68.39906 -0.01319 0.00000 0.00000 0.00000 + C 6.28679 0.12827 10.46157 0.00261 0.00799 0.02223 748.92110 505.72666 1281.92565 0.01570 0.00000 0.00000 0.00000 + C 0.60801 0.12485 10.27804 0.00250 -0.01359 -0.01179 -330.81139 -743.73155 -627.45736 0.01972 0.00000 0.00000 0.00000 + C 7.00682 1.34625 10.48309 0.00029 0.02747 -0.00613 421.24304 579.62972 928.21154 -0.02222 0.00000 0.00000 0.00000 + C -0.07515 1.33526 10.31807 -0.03541 0.02265 0.00485 549.78088 155.69246 -901.32810 0.00711 0.00000 0.00000 0.00000 + C 2.21524 2.32367 -0.40187 0.01847 0.00662 -0.00041 -191.54805 444.54960 112.05611 0.01104 0.00000 0.00000 0.00000 + C 5.05219 2.29956 -0.44322 0.04048 0.01740 -0.00174 -446.32405 468.39426 850.19409 0.00608 0.00000 0.00000 0.00000 + C 2.92608 3.56135 -0.45417 0.02269 -0.00901 0.00557 -4.16143 -1181.88853 -445.92311 -0.01297 0.00000 0.00000 0.00000 + C 4.36862 3.53262 -0.46798 -0.02348 0.00248 0.00737 -127.92272 841.88187 -89.81612 -0.00042 0.00000 0.00000 0.00000 + C 6.28429 2.62685 10.59804 0.01134 -0.04863 -0.02116 424.65126 53.32174 -409.93912 -0.00824 0.00000 0.00000 0.00000 + C 0.61725 2.57206 10.23845 -0.01403 0.01309 0.01652 -815.45986 -13.85990 -659.16035 -0.00218 0.00000 0.00000 0.00000 + C 6.98235 3.82418 10.46498 0.02832 0.00284 -0.01414 24.16660 -82.97029 302.95642 0.01171 0.00000 0.00000 0.00000 + C -0.10893 3.81787 10.24810 -0.00164 -0.01456 0.02005 371.77054 -414.91949 -311.93323 -0.02096 0.00000 0.00000 0.00000 +32 +time= 544.000 (fs) Energy= -186.54718 (Hartree) Temperature= 506.650 (Given Temp.= 651.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47173 -0.13327 -0.42221 0.03206 0.00977 0.01009 -400.70361 -350.72872 -438.34516 -0.00184 0.00000 0.00000 0.00000 + C 0.75125 -0.10288 -0.38918 0.07448 -0.00889 0.00284 -546.63423 -644.99838 144.06274 0.00246 0.00000 0.00000 0.00000 + C 7.23414 1.10753 -0.33652 -0.05184 0.00001 -0.01736 220.11055 529.46894 -1389.97152 -0.00791 0.00000 0.00000 0.00000 + C 0.09733 1.11807 -0.38055 0.01054 0.00694 0.00407 -281.24127 -985.75614 -642.70442 0.02255 0.00000 0.00000 0.00000 + C 2.01534 0.14979 10.25284 0.02766 -0.01582 0.00589 -342.04578 565.18124 999.65048 -0.00131 0.00000 0.00000 0.00000 + C 4.87093 0.12126 10.58963 0.01089 -0.00041 -0.01706 -654.36083 288.96511 -317.56421 -0.00079 0.00000 0.00000 0.00000 + C 2.74470 1.37874 10.30796 0.01966 -0.01768 0.02943 550.79218 152.08453 -953.09708 -0.01414 0.00000 0.00000 0.00000 + C 4.20757 1.36379 10.54853 -0.06029 -0.01751 -0.02302 1388.51680 -580.66552 -34.08612 -0.00347 0.00000 0.00000 0.00000 + C 6.51881 2.33824 -0.41304 -0.03119 -0.01847 0.00333 227.93180 -759.86054 355.19078 -0.00792 0.00000 0.00000 0.00000 + C 0.83741 2.32511 -0.39543 -0.04701 0.03717 0.00435 -1.99570 -204.68254 -1270.59692 -0.01190 0.00000 0.00000 0.00000 + C 7.18601 3.56771 -0.43608 0.01625 0.00382 0.00810 17.35270 1207.57047 914.33985 0.01316 0.00000 0.00000 0.00000 + C 0.09530 3.60547 -0.37649 -0.00466 -0.04834 -0.00949 -367.73965 -686.71549 602.31379 -0.00942 0.00000 0.00000 0.00000 + C 2.02795 2.58646 10.38390 0.00054 0.01092 -0.03433 254.78263 436.60262 14.02033 0.01303 0.00000 0.00000 0.00000 + C 4.86016 2.58223 10.52101 0.02996 0.01562 0.01705 -187.13553 -919.46576 -209.30503 0.01920 0.00000 0.00000 0.00000 + C 2.73244 3.82117 10.33207 0.00937 0.00921 0.01296 -18.69794 448.86117 970.98463 -0.00809 0.00000 0.00000 0.00000 + C 4.16904 3.80478 10.48506 -0.02716 0.01692 -0.00305 608.96970 -221.52839 468.20615 -0.00566 0.00000 0.00000 0.00000 + C 2.25796 -0.11531 -0.39175 -0.06503 -0.03247 -0.00326 -327.29144 375.43822 676.99037 -0.00484 0.00000 0.00000 0.00000 + C 5.07887 -0.17626 -0.39961 -0.01861 0.04497 -0.01334 -92.66614 -629.03618 -320.26724 0.00396 0.00000 0.00000 0.00000 + C 2.89701 1.08918 -0.36577 0.06506 0.02157 -0.01351 -10.49523 586.61544 190.95702 0.00562 0.00000 0.00000 0.00000 + C 4.37429 1.09712 -0.43861 -0.03477 -0.03277 0.01389 -857.89769 736.71213 123.23787 -0.01508 0.00000 0.00000 0.00000 + C 6.29419 0.13353 10.47496 -0.00491 0.00426 0.02024 739.91716 525.06394 1339.03441 0.01084 0.00000 0.00000 0.00000 + C 0.60489 0.11705 10.27145 0.00580 -0.00303 -0.00964 -311.96097 -779.65892 -659.08668 0.01753 0.00000 0.00000 0.00000 + C 7.01093 1.35302 10.49188 0.00185 0.02191 -0.00936 411.36138 676.50380 878.89252 -0.01928 0.00000 0.00000 0.00000 + C -0.07124 1.33770 10.30949 -0.03994 0.01571 0.00699 390.86256 244.01187 -857.85018 0.00666 0.00000 0.00000 0.00000 + C 2.21413 2.32827 -0.40080 0.01677 -0.00017 -0.00192 -111.18108 459.90684 107.46945 0.01568 0.00000 0.00000 0.00000 + C 5.04949 2.30483 -0.43501 0.04239 0.01354 -0.00358 -269.47300 527.08148 820.83558 0.00507 0.00000 0.00000 0.00000 + C 2.92696 3.54947 -0.45828 0.01826 0.01317 0.00789 88.49978 -1187.65184 -411.46992 -0.01362 0.00000 0.00000 0.00000 + C 4.36642 3.54092 -0.46855 -0.02283 -0.00987 0.00770 -220.40838 829.92709 -57.35682 0.00404 0.00000 0.00000 0.00000 + C 6.28889 2.62538 10.59319 0.00559 -0.04610 -0.01875 459.77559 -146.49079 -485.48752 -0.00689 0.00000 0.00000 0.00000 + C 0.60874 2.57246 10.23270 0.00197 0.01143 0.01687 -851.32717 39.90926 -574.42084 -0.00038 0.00000 0.00000 0.00000 + C 6.98374 3.82349 10.46735 0.02888 0.00651 -0.01444 139.06639 -69.19944 237.32402 0.01012 0.00000 0.00000 0.00000 + C -0.10538 3.81324 10.24588 -0.00949 -0.01199 0.02032 355.31642 -463.46550 -221.90034 -0.01735 0.00000 0.00000 0.00000 +32 +time= 545.000 (fs) Energy= -186.54622 (Hartree) Temperature= 477.683 (Given Temp.= 651.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46913 -0.13629 -0.42607 0.03144 0.01796 0.01061 -259.87479 -302.11594 -386.24242 -0.00171 0.00000 0.00000 0.00000 + C 0.74896 -0.10953 -0.38766 0.07554 -0.00842 0.00343 -228.95783 -665.26053 152.09734 0.00470 0.00000 0.00000 0.00000 + C 7.23417 1.11270 -0.35079 -0.05303 -0.01001 -0.01413 2.93251 516.36709 -1426.32137 -0.00469 0.00000 0.00000 0.00000 + C 0.09502 1.10874 -0.38666 0.01403 0.01529 0.00298 -231.24901 -932.90119 -610.08859 0.02122 0.00000 0.00000 0.00000 + C 2.01314 0.15466 10.26283 0.02960 -0.01861 0.00262 -220.63768 486.54572 998.88361 0.00019 0.00000 0.00000 0.00000 + C 4.86499 0.12407 10.58584 0.02817 -0.00991 -0.01375 -593.67962 280.13019 -379.33587 0.00168 0.00000 0.00000 0.00000 + C 2.75087 1.37950 10.29987 0.01509 -0.01422 0.03248 617.34791 76.10938 -809.23858 -0.01799 0.00000 0.00000 0.00000 + C 4.21865 1.35742 10.54726 -0.07433 -0.01154 -0.02470 1107.81840 -637.74366 -127.20535 0.00279 0.00000 0.00000 0.00000 + C 6.51976 2.33008 -0.40944 -0.03202 0.00042 0.00210 94.87132 -816.38636 359.98977 -0.00996 0.00000 0.00000 0.00000 + C 0.83547 2.32463 -0.40765 -0.04823 0.03079 0.00808 -193.92940 -47.83487 -1221.27370 -0.01553 0.00000 0.00000 0.00000 + C 7.18684 3.57964 -0.42683 0.01171 -0.01707 0.00624 83.23413 1193.16694 924.68774 0.01311 0.00000 0.00000 0.00000 + C 0.09153 3.59680 -0.37100 -0.00153 -0.04131 -0.01137 -377.66801 -867.01380 548.62152 -0.00727 0.00000 0.00000 0.00000 + C 2.03045 2.59117 10.38263 -0.00201 0.00668 -0.03512 250.61732 470.36741 -126.47368 0.00937 0.00000 0.00000 0.00000 + C 4.85956 2.57390 10.51967 0.03765 0.02477 0.01730 -60.19645 -832.81408 -134.48483 0.01675 0.00000 0.00000 0.00000 + C 2.73264 3.82592 10.34206 0.01096 0.00739 0.01198 19.98621 475.34200 999.78142 -0.00585 0.00000 0.00000 0.00000 + C 4.17387 3.80331 10.48950 -0.03205 0.01500 -0.00404 482.89636 -146.93127 444.13760 -0.00869 0.00000 0.00000 0.00000 + C 2.25211 -0.11297 -0.38528 -0.05682 -0.03633 -0.00580 -584.71922 233.53717 646.85713 -0.01164 0.00000 0.00000 0.00000 + C 5.07721 -0.18056 -0.40328 -0.02072 0.05644 -0.01246 -166.36713 -429.77040 -366.78570 0.00227 0.00000 0.00000 0.00000 + C 2.89957 1.09578 -0.36446 0.05553 0.01300 -0.01292 255.38609 660.11767 131.07144 0.00738 0.00000 0.00000 0.00000 + C 4.36450 1.10297 -0.43684 -0.02357 -0.03469 0.01347 -978.56744 584.60193 176.92069 -0.01572 0.00000 0.00000 0.00000 + C 6.30120 0.13882 10.48884 -0.01096 0.00025 0.01767 701.45295 529.40324 1388.42278 0.00561 0.00000 0.00000 0.00000 + C 0.60209 0.10933 10.26463 0.00888 0.00788 -0.00739 -280.53979 -772.63711 -682.07870 0.01432 0.00000 0.00000 0.00000 + C 7.01502 1.36051 10.50007 0.00288 0.01484 -0.01231 408.68205 749.17689 818.83918 -0.01547 0.00000 0.00000 0.00000 + C -0.06906 1.34072 10.30141 -0.04222 0.00805 0.00890 218.04301 302.11133 -807.98005 0.00592 0.00000 0.00000 0.00000 + C 2.21373 2.33274 -0.39983 0.01377 -0.00684 -0.00333 -39.98122 447.79950 96.98505 0.01942 0.00000 0.00000 0.00000 + C 5.04860 2.31052 -0.42715 0.04102 0.00834 -0.00530 -89.73844 569.26348 785.82730 0.00317 0.00000 0.00000 0.00000 + C 2.92857 3.53843 -0.46197 0.01296 0.03334 0.01008 160.81350 -1104.34916 -369.00191 -0.01304 0.00000 0.00000 0.00000 + C 4.36333 3.54861 -0.46880 -0.02020 -0.02087 0.00802 -308.18844 768.99857 -24.47088 0.00828 0.00000 0.00000 0.00000 + C 6.29360 2.62207 10.58769 0.00046 -0.04042 -0.01630 471.14261 -331.05830 -549.97397 -0.00526 0.00000 0.00000 0.00000 + C 0.60052 2.57331 10.22779 0.01716 0.00894 0.01688 -822.14172 85.58415 -491.25965 0.00149 0.00000 0.00000 0.00000 + C 6.98628 3.82308 10.46908 0.02740 0.00908 -0.01418 253.48735 -40.90035 172.48405 0.00787 0.00000 0.00000 0.00000 + C -0.10230 3.80823 10.24455 -0.01636 -0.00811 0.02026 307.72449 -500.90563 -133.39138 -0.01273 0.00000 0.00000 0.00000 +32 +time= 546.000 (fs) Energy= -186.54507 (Hartree) Temperature= 448.502 (Given Temp.= 651.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46788 -0.13850 -0.42941 0.02827 0.02513 0.01069 -125.37427 -221.74745 -333.94162 -0.00174 0.00000 0.00000 0.00000 + C 0.74981 -0.11638 -0.38603 0.07240 -0.00792 0.00394 85.00971 -684.23915 162.60506 0.00650 0.00000 0.00000 0.00000 + C 7.23203 1.11733 -0.36530 -0.05007 -0.01987 -0.01086 -213.86118 463.44760 -1450.95613 -0.00147 0.00000 0.00000 0.00000 + C 0.09334 1.10025 -0.39249 0.01563 0.02179 0.00185 -168.56409 -848.79607 -583.77712 0.01884 0.00000 0.00000 0.00000 + C 2.01219 0.15865 10.27269 0.02988 -0.02039 -0.00048 -94.60104 399.18923 986.43467 0.00156 0.00000 0.00000 0.00000 + C 4.86035 0.12640 10.58157 0.04247 -0.01899 -0.01031 -464.82378 233.11414 -426.71545 0.00423 0.00000 0.00000 0.00000 + C 2.75752 1.37966 10.29329 0.00937 -0.01040 0.03465 664.65224 16.23587 -657.73865 -0.02102 0.00000 0.00000 0.00000 + C 4.22643 1.35072 10.54500 -0.08379 -0.00360 -0.02568 778.32084 -670.11052 -225.20559 0.00870 0.00000 0.00000 0.00000 + C 6.51938 2.32212 -0.40584 -0.03257 0.01849 0.00103 -38.22571 -795.75330 360.20291 -0.01104 0.00000 0.00000 0.00000 + C 0.83160 2.32542 -0.41924 -0.04609 0.02288 0.01160 -386.54841 79.08437 -1159.91557 -0.01821 0.00000 0.00000 0.00000 + C 7.18813 3.59060 -0.41754 0.00741 -0.03597 0.00439 129.11910 1095.72412 928.74610 0.01273 0.00000 0.00000 0.00000 + C 0.08777 3.58665 -0.36611 0.00203 -0.03164 -0.01295 -375.19677 -1015.71619 489.44715 -0.00477 0.00000 0.00000 0.00000 + C 2.03282 2.59603 10.37996 -0.00365 0.00220 -0.03520 236.55736 486.71670 -267.07070 0.00529 0.00000 0.00000 0.00000 + C 4.86051 2.56678 10.51906 0.04172 0.03154 0.01711 95.02476 -712.30098 -60.66133 0.01345 0.00000 0.00000 0.00000 + C 2.73329 3.83086 10.35232 0.01172 0.00489 0.01069 64.29410 494.49798 1025.54730 -0.00316 0.00000 0.00000 0.00000 + C 4.17727 3.80249 10.49367 -0.03410 0.01242 -0.00466 340.67958 -82.22135 417.32675 -0.01128 0.00000 0.00000 0.00000 + C 2.24408 -0.11217 -0.37920 -0.04535 -0.03641 -0.00816 -803.36565 79.63952 608.13054 -0.01780 0.00000 0.00000 0.00000 + C 5.07474 -0.18245 -0.40737 -0.02139 0.06394 -0.01137 -247.19515 -189.14989 -409.19376 0.00034 0.00000 0.00000 0.00000 + C 2.90433 1.10276 -0.36371 0.04186 0.00303 -0.01207 476.36912 697.92465 75.21961 0.00854 0.00000 0.00000 0.00000 + C 4.35398 1.10726 -0.43457 -0.01019 -0.03357 0.01265 -1052.21441 429.26894 227.86019 -0.01515 0.00000 0.00000 0.00000 + C 6.30761 0.14400 10.50312 -0.01523 -0.00383 0.01456 640.38366 518.14385 1428.43038 0.00030 0.00000 0.00000 0.00000 + C 0.59971 0.10210 10.25766 0.01160 0.01820 -0.00508 -237.75259 -722.50952 -696.44522 0.01030 0.00000 0.00000 0.00000 + C 7.01913 1.36844 10.50756 0.00328 0.00638 -0.01487 410.95569 792.42527 749.54489 -0.01100 0.00000 0.00000 0.00000 + C -0.06865 1.34400 10.29388 -0.04201 0.00038 0.01050 40.44182 327.99893 -752.86934 0.00500 0.00000 0.00000 0.00000 + C 2.21390 2.33684 -0.39901 0.00982 -0.01286 -0.00467 17.19960 409.43515 81.11694 0.02191 0.00000 0.00000 0.00000 + C 5.04940 2.31642 -0.41969 0.03676 0.00238 -0.00688 79.95887 590.10614 745.94860 0.00062 0.00000 0.00000 0.00000 + C 2.93067 3.52900 -0.46516 0.00686 0.05007 0.01209 210.00762 -942.50282 -319.22924 -0.01134 0.00000 0.00000 0.00000 + C 4.35950 3.55527 -0.46871 -0.01556 -0.02949 0.00835 -383.61143 665.86996 8.86962 0.01201 0.00000 0.00000 0.00000 + C 6.29822 2.61719 10.58165 -0.00388 -0.03183 -0.01382 462.06264 -488.58950 -603.84296 -0.00335 0.00000 0.00000 0.00000 + C 0.59319 2.57451 10.22368 0.03060 0.00563 0.01661 -732.98077 120.11130 -410.89827 0.00324 0.00000 0.00000 0.00000 + C 6.98987 3.82305 10.47018 0.02400 0.01044 -0.01337 359.56459 -2.85401 110.52308 0.00514 0.00000 0.00000 0.00000 + C -0.09997 3.80300 10.24407 -0.02162 -0.00305 0.01988 233.71393 -522.44297 -47.49286 -0.00740 0.00000 0.00000 0.00000 +32 +time= 547.000 (fs) Energy= -186.54427 (Hartree) Temperature= 422.960 (Given Temp.= 650.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46781 -0.13965 -0.43225 0.02305 0.03069 0.01045 -7.09359 -114.22120 -283.13842 -0.00192 0.00000 0.00000 0.00000 + C 0.75360 -0.12340 -0.38428 0.06518 -0.00705 0.00425 379.34021 -702.04925 175.25022 0.00782 0.00000 0.00000 0.00000 + C 7.22789 1.12106 -0.37994 -0.04348 -0.02875 -0.00758 -414.15948 372.31185 -1464.52982 0.00151 0.00000 0.00000 0.00000 + C 0.09232 1.09284 -0.39813 0.01527 0.02619 0.00079 -101.04919 -741.60451 -563.78311 0.01551 0.00000 0.00000 0.00000 + C 2.01249 0.16172 10.28232 0.02859 -0.02114 -0.00340 29.59878 307.29608 963.45250 0.00272 0.00000 0.00000 0.00000 + C 4.85753 0.12790 10.57697 0.05282 -0.02643 -0.00689 -281.21548 150.47293 -459.83751 0.00662 0.00000 0.00000 0.00000 + C 2.76441 1.37939 10.28827 0.00286 -0.00656 0.03588 688.80440 -26.66550 -502.02126 -0.02297 0.00000 0.00000 0.00000 + C 4.23062 1.34401 10.54175 -0.08796 0.00545 -0.02593 418.96643 -670.57296 -325.48741 0.01375 0.00000 0.00000 0.00000 + C 6.51767 2.31509 -0.40228 -0.03259 0.03441 0.00013 -170.67965 -703.17662 356.73982 -0.01118 0.00000 0.00000 0.00000 + C 0.82593 2.32713 -0.43012 -0.04073 0.01376 0.01483 -566.88255 170.98925 -1087.79259 -0.01970 0.00000 0.00000 0.00000 + C 7.18970 3.59985 -0.40827 0.00334 -0.05158 0.00253 156.67750 925.24996 926.90582 0.01195 0.00000 0.00000 0.00000 + C 0.08418 3.57541 -0.36185 0.00557 -0.02000 -0.01419 -358.94006 -1123.49879 426.01976 -0.00197 0.00000 0.00000 0.00000 + C 2.03499 2.60089 10.37591 -0.00444 -0.00215 -0.03453 216.56678 485.35006 -405.38497 0.00106 0.00000 0.00000 0.00000 + C 4.86314 2.56110 10.51917 0.04184 0.03543 0.01649 263.62420 -568.11011 10.60420 0.00956 0.00000 0.00000 0.00000 + C 2.73439 3.83590 10.36279 0.01167 0.00174 0.00908 110.82715 503.96904 1047.40084 -0.00023 0.00000 0.00000 0.00000 + C 4.17921 3.80219 10.49757 -0.03326 0.00945 -0.00495 193.93477 -29.64409 389.36005 -0.01328 0.00000 0.00000 0.00000 + C 2.23436 -0.11288 -0.37358 -0.03119 -0.03360 -0.01034 -971.76897 -71.00583 561.80332 -0.02284 0.00000 0.00000 0.00000 + C 5.07144 -0.18168 -0.41184 -0.02085 0.06713 -0.01011 -329.46412 76.44977 -447.03022 -0.00181 0.00000 0.00000 0.00000 + C 2.91070 1.10972 -0.36346 0.02493 -0.00721 -0.01099 637.42510 695.46152 24.22648 0.00923 0.00000 0.00000 0.00000 + C 4.34326 1.11009 -0.43182 0.00486 -0.03020 0.01149 -1071.49881 282.79998 274.75096 -0.01344 0.00000 0.00000 0.00000 + C 6.31325 0.14892 10.51770 -0.01772 -0.00783 0.01091 564.42711 491.45427 1457.57695 -0.00484 0.00000 0.00000 0.00000 + C 0.59786 0.09578 10.25064 0.01378 0.02715 -0.00271 -185.27639 -632.69201 -702.41306 0.00573 0.00000 0.00000 0.00000 + C 7.02328 1.37645 10.51429 0.00299 -0.00307 -0.01695 415.61111 801.66422 672.72108 -0.00607 0.00000 0.00000 0.00000 + C -0.06998 1.34723 10.28695 -0.03931 -0.00648 0.01174 -132.29644 322.59604 -693.90892 0.00400 0.00000 0.00000 0.00000 + C 2.21447 2.34032 -0.39841 0.00542 -0.01759 -0.00596 56.99828 348.12863 60.27279 0.02289 0.00000 0.00000 0.00000 + C 5.05168 2.32230 -0.41267 0.03007 -0.00373 -0.00829 228.61948 587.27520 701.90846 -0.00225 0.00000 0.00000 0.00000 + C 2.93301 3.52183 -0.46779 0.00004 0.06245 0.01389 233.57996 -717.61301 -263.00493 -0.00880 0.00000 0.00000 0.00000 + C 4.35511 3.56058 -0.46828 -0.00916 -0.03490 0.00867 -439.12947 531.08164 42.81247 0.01501 0.00000 0.00000 0.00000 + C 6.30259 2.61110 10.57518 -0.00730 -0.02080 -0.01135 436.35085 -608.38440 -647.53742 -0.00120 0.00000 0.00000 0.00000 + C 0.58726 2.57592 10.22034 0.04160 0.00174 0.01600 -592.23985 140.57900 -334.23552 0.00468 0.00000 0.00000 0.00000 + C 6.99438 3.82345 10.47072 0.01890 0.01061 -0.01207 450.06860 39.91441 53.46294 0.00219 0.00000 0.00000 0.00000 + C -0.09856 3.79777 10.24442 -0.02483 0.00293 0.01918 140.27335 -523.80556 34.83652 -0.00171 0.00000 0.00000 0.00000 +32 +time= 548.000 (fs) Energy= -186.54414 (Hartree) Temperature= 403.762 (Given Temp.= 650.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46868 -0.13951 -0.43460 0.01649 0.03398 0.00991 87.42807 13.62070 -234.95518 -0.00223 0.00000 0.00000 0.00000 + C 0.75999 -0.13057 -0.38238 0.05405 -0.00560 0.00434 638.98492 -717.49414 189.29426 0.00864 0.00000 0.00000 0.00000 + C 7.22205 1.12353 -0.39462 -0.03419 -0.03579 -0.00429 -584.29308 247.46607 -1467.56105 0.00403 0.00000 0.00000 0.00000 + C 0.09196 1.08664 -0.40363 0.01321 0.02839 -0.00018 -36.59087 -620.18501 -549.77547 0.01136 0.00000 0.00000 0.00000 + C 2.01395 0.16387 10.29164 0.02604 -0.02088 -0.00610 146.12036 214.82245 931.08936 0.00357 0.00000 0.00000 0.00000 + C 4.85694 0.12830 10.57218 0.05868 -0.03118 -0.00356 -59.51439 39.37099 -479.26935 0.00859 0.00000 0.00000 0.00000 + C 2.77128 1.37886 10.28481 -0.00416 -0.00300 0.03622 687.34908 -53.01121 -345.48767 -0.02365 0.00000 0.00000 0.00000 + C 4.23113 1.33766 10.53749 -0.08636 0.01446 -0.02541 50.76567 -635.40926 -425.43828 0.01759 0.00000 0.00000 0.00000 + C 6.51467 2.30960 -0.39877 -0.03159 0.04706 -0.00058 -300.88390 -548.82659 350.44570 -0.01052 0.00000 0.00000 0.00000 + C 0.81870 2.32937 -0.44018 -0.03263 0.00375 0.01767 -722.79523 224.06735 -1006.24276 -0.01986 0.00000 0.00000 0.00000 + C 7.19137 3.60682 -0.39908 -0.00069 -0.06288 0.00073 167.37121 696.33104 919.49858 0.01069 0.00000 0.00000 0.00000 + C 0.08089 3.56357 -0.35825 0.00862 -0.00715 -0.01508 -329.25220 -1183.91138 359.73398 0.00106 0.00000 0.00000 0.00000 + C 2.03693 2.60556 10.37052 -0.00441 -0.00607 -0.03310 194.24147 467.26517 -539.02288 -0.00308 0.00000 0.00000 0.00000 + C 4.86744 2.55698 10.51995 0.03816 0.03634 0.01546 429.91799 -412.14091 77.91653 0.00537 0.00000 0.00000 0.00000 + C 2.73596 3.84092 10.37344 0.01077 -0.00192 0.00714 156.50648 501.44669 1064.50951 0.00273 0.00000 0.00000 0.00000 + C 4.17975 3.80229 10.50118 -0.02973 0.00635 -0.00488 54.03232 9.60059 361.63857 -0.01453 0.00000 0.00000 0.00000 + C 2.22355 -0.11496 -0.36850 -0.01493 -0.02888 -0.01224 -1080.87129 -207.22251 508.71400 -0.02632 0.00000 0.00000 0.00000 + C 5.06736 -0.17818 -0.41664 -0.01937 0.06596 -0.00870 -408.54397 349.87452 -479.88194 -0.00408 0.00000 0.00000 0.00000 + C 2.91798 1.11624 -0.36368 0.00601 -0.01660 -0.00972 727.32885 652.59864 -21.24036 0.00951 0.00000 0.00000 0.00000 + C 4.33295 1.11162 -0.42865 0.02077 -0.02538 0.01005 -1031.10103 153.69348 316.53899 -0.01080 0.00000 0.00000 0.00000 + C 6.31806 0.15341 10.53244 -0.01855 -0.01162 0.00680 481.05915 449.96545 1474.32431 -0.00955 0.00000 0.00000 0.00000 + C 0.59660 0.09068 10.24364 0.01527 0.03415 -0.00027 -125.31342 -509.41113 -700.06226 0.00087 0.00000 0.00000 0.00000 + C 7.02748 1.38419 10.52019 0.00198 -0.01309 -0.01848 419.91132 773.72757 590.42656 -0.00093 0.00000 0.00000 0.00000 + C -0.07288 1.35013 10.28062 -0.03413 -0.01202 0.01253 -290.71883 289.88042 -632.56648 0.00302 0.00000 0.00000 0.00000 + C 2.21525 2.34301 -0.39807 0.00108 -0.02061 -0.00722 78.08960 269.42055 34.70168 0.02229 0.00000 0.00000 0.00000 + C 5.05516 2.32790 -0.40613 0.02149 -0.00931 -0.00950 347.36995 560.75634 654.51638 -0.00504 0.00000 0.00000 0.00000 + C 2.93530 3.51735 -0.46980 -0.00726 0.06983 0.01545 229.28471 -448.16398 -201.08273 -0.00580 0.00000 0.00000 0.00000 + C 4.35042 3.56436 -0.46751 -0.00139 -0.03675 0.00897 -468.21082 378.00370 77.49080 0.01707 0.00000 0.00000 0.00000 + C 6.30657 2.60428 10.56836 -0.00980 -0.00818 -0.00890 398.12460 -681.92664 -681.62263 0.00107 0.00000 0.00000 0.00000 + C 0.58316 2.57737 10.21771 0.04964 -0.00245 0.01515 -410.55311 145.00572 -262.31691 0.00562 0.00000 0.00000 0.00000 + C 6.99956 3.82428 10.47075 0.01245 0.00972 -0.01036 518.83505 82.58311 3.00115 -0.00068 0.00000 0.00000 0.00000 + C -0.09821 3.79275 10.24555 -0.02557 0.00938 0.01815 35.92135 -501.79779 112.68562 0.00397 0.00000 0.00000 0.00000 +32 +time= 549.000 (fs) Energy= -186.54472 (Hartree) Temperature= 391.878 (Given Temp.= 650.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47022 -0.13798 -0.43650 0.00933 0.03446 0.00917 153.57555 152.70155 -190.36596 -0.00254 0.00000 0.00000 0.00000 + C 0.76849 -0.13785 -0.38035 0.03932 -0.00339 0.00414 849.84296 -728.39300 203.89557 0.00904 0.00000 0.00000 0.00000 + C 7.21490 1.12450 -0.40922 -0.02339 -0.04004 -0.00092 -714.63496 96.55450 -1460.44026 0.00596 0.00000 0.00000 0.00000 + C 0.09214 1.08170 -0.40904 0.00988 0.02839 -0.00109 18.19490 -493.36765 -541.27605 0.00656 0.00000 0.00000 0.00000 + C 2.01645 0.16513 10.30054 0.02244 -0.01969 -0.00858 250.41523 125.58331 890.40689 0.00405 0.00000 0.00000 0.00000 + C 4.85876 0.12740 10.56732 0.05966 -0.03243 -0.00044 182.05689 -89.10874 -485.78885 0.00988 0.00000 0.00000 0.00000 + C 2.77787 1.37822 10.28290 -0.01153 0.00016 0.03568 658.73780 -64.40543 -191.19651 -0.02296 0.00000 0.00000 0.00000 + C 4.22809 1.33200 10.53227 -0.07889 0.02209 -0.02403 -304.13382 -565.43783 -522.43592 0.02003 0.00000 0.00000 0.00000 + C 6.51041 2.30614 -0.39535 -0.02892 0.05557 -0.00119 -425.30996 -346.65084 342.17152 -0.00924 0.00000 0.00000 0.00000 + C 0.81026 2.33173 -0.44935 -0.02241 -0.00675 0.02002 -844.40864 235.66484 -916.88086 -0.01865 0.00000 0.00000 0.00000 + C 7.19299 3.61109 -0.39001 -0.00486 -0.06937 -0.00108 161.75286 426.81151 907.02270 0.00885 0.00000 0.00000 0.00000 + C 0.07801 3.55164 -0.35533 0.01079 0.00620 -0.01560 -288.38124 -1193.29789 291.84606 0.00420 0.00000 0.00000 0.00000 + C 2.03866 2.60991 10.36386 -0.00377 -0.00937 -0.03090 172.88338 434.51832 -665.65084 -0.00690 0.00000 0.00000 0.00000 + C 4.87323 2.55441 10.52135 0.03106 0.03455 0.01403 579.15066 -256.21952 139.99792 0.00118 0.00000 0.00000 0.00000 + C 2.73794 3.84577 10.38420 0.00910 -0.00596 0.00484 198.03498 485.13971 1075.86832 0.00555 0.00000 0.00000 0.00000 + C 4.17907 3.80265 10.50454 -0.02375 0.00334 -0.00459 -68.75641 35.47144 335.55169 -0.01497 0.00000 0.00000 0.00000 + C 2.21231 -0.11818 -0.36400 0.00283 -0.02302 -0.01385 -1123.88735 -322.13031 449.98241 -0.02787 0.00000 0.00000 0.00000 + C 5.06255 -0.17204 -0.42172 -0.01698 0.06058 -0.00711 -481.07901 614.40386 -507.48734 -0.00634 0.00000 0.00000 0.00000 + C 2.92537 1.12198 -0.36428 -0.01341 -0.02434 -0.00838 739.72444 573.56181 -60.75027 0.00940 0.00000 0.00000 0.00000 + C 4.32367 1.11210 -0.42513 0.03629 -0.01973 0.00841 -928.57664 47.06547 352.43437 -0.00748 0.00000 0.00000 0.00000 + C 6.32203 0.15736 10.54722 -0.01794 -0.01505 0.00235 396.93790 394.75709 1477.38693 -0.01362 0.00000 0.00000 0.00000 + C 0.59600 0.08707 10.23674 0.01597 0.03882 0.00224 -60.60393 -360.85006 -689.38329 -0.00400 0.00000 0.00000 0.00000 + C 7.03169 1.39126 10.52524 0.00017 -0.02300 -0.01942 420.98252 707.04667 504.71563 0.00418 0.00000 0.00000 0.00000 + C -0.07714 1.35248 10.27491 -0.02668 -0.01587 0.01295 -425.75087 235.73602 -570.54486 0.00218 0.00000 0.00000 0.00000 + C 2.21606 2.34482 -0.39802 -0.00270 -0.02168 -0.00844 81.22375 180.39725 4.52199 0.02021 0.00000 0.00000 0.00000 + C 5.05945 2.33304 -0.40008 0.01159 -0.01385 -0.01045 429.62598 513.13610 604.54506 -0.00737 0.00000 0.00000 0.00000 + C 2.93725 3.51580 -0.47115 -0.01468 0.07200 0.01680 195.67508 -154.33351 -134.37137 -0.00276 0.00000 0.00000 0.00000 + C 4.34576 3.56657 -0.46638 0.00703 -0.03509 0.00920 -466.04175 220.96738 112.96419 0.01803 0.00000 0.00000 0.00000 + C 6.31008 2.59724 10.56129 -0.01135 0.00507 -0.00650 351.24064 -703.97836 -706.63325 0.00330 0.00000 0.00000 0.00000 + C 0.58116 2.57869 10.21576 0.05429 -0.00647 0.01409 -200.12265 132.52742 -195.78388 0.00597 0.00000 0.00000 0.00000 + C 7.00517 3.82549 10.47035 0.00510 0.00804 -0.00831 561.15295 121.03621 -39.52055 -0.00317 0.00000 0.00000 0.00000 + C -0.09890 3.78820 10.24740 -0.02358 0.01579 0.01680 -69.52125 -454.90731 185.19882 0.00931 0.00000 0.00000 0.00000 +32 +time= 550.000 (fs) Energy= -186.54578 (Hartree) Temperature= 386.324 (Given Temp.= 649.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47212 -0.13506 -0.43800 0.00221 0.03188 0.00832 189.67222 291.97105 -149.95489 -0.00278 0.00000 0.00000 0.00000 + C 0.77848 -0.14517 -0.37817 0.02155 -0.00049 0.00364 999.01229 -731.81242 217.98875 0.00910 0.00000 0.00000 0.00000 + C 7.20690 1.12380 -0.42365 -0.01220 -0.04064 0.00247 -800.34873 -69.16869 -1443.19501 0.00724 0.00000 0.00000 0.00000 + C 0.09273 1.07801 -0.41442 0.00577 0.02642 -0.00187 58.48264 -369.72869 -537.96336 0.00140 0.00000 0.00000 0.00000 + C 2.01984 0.16556 10.30896 0.01800 -0.01771 -0.01079 338.91405 42.94679 842.38338 0.00410 0.00000 0.00000 0.00000 + C 4.86300 0.12520 10.56252 0.05575 -0.02997 0.00243 424.34326 -220.92494 -480.57154 0.01034 0.00000 0.00000 0.00000 + C 2.78389 1.37759 10.28248 -0.01911 0.00274 0.03423 601.93652 -62.79976 -41.97843 -0.02091 0.00000 0.00000 0.00000 + C 4.22185 1.32733 10.52613 -0.06571 0.02744 -0.02178 -623.60189 -466.63402 -613.53720 0.02108 0.00000 0.00000 0.00000 + C 6.50503 2.30500 -0.39203 -0.02426 0.05937 -0.00182 -537.91558 -113.55229 332.36274 -0.00756 0.00000 0.00000 0.00000 + C 0.80102 2.33377 -0.45757 -0.01081 -0.01717 0.02184 -924.25464 204.58141 -821.47621 -0.01620 0.00000 0.00000 0.00000 + C 7.19438 3.61244 -0.38111 -0.00923 -0.07090 -0.00288 139.46872 135.93581 889.57199 0.00644 0.00000 0.00000 0.00000 + C 0.07561 3.54013 -0.35309 0.01187 0.01924 -0.01567 -239.93161 -1150.69158 223.65056 0.00725 0.00000 0.00000 0.00000 + C 2.04021 2.61380 10.35603 -0.00264 -0.01197 -0.02796 154.91768 389.81969 -782.90047 -0.01025 0.00000 0.00000 0.00000 + C 4.88022 2.55331 10.52330 0.02109 0.03066 0.01222 698.30482 -110.72580 195.59327 -0.00275 0.00000 0.00000 0.00000 + C 2.74026 3.85031 10.39500 0.00679 -0.01018 0.00221 232.54452 453.69992 1080.26689 0.00806 0.00000 0.00000 0.00000 + C 4.17741 3.80313 10.50766 -0.01578 0.00065 -0.00404 -165.25855 48.69269 311.91614 -0.01461 0.00000 0.00000 0.00000 + C 2.20135 -0.12230 -0.36013 0.02137 -0.01665 -0.01513 -1096.11528 -411.99706 386.69551 -0.02731 0.00000 0.00000 0.00000 + C 5.05711 -0.16350 -0.42701 -0.01372 0.05153 -0.00529 -543.86422 854.22833 -529.33762 -0.00839 0.00000 0.00000 0.00000 + C 2.93211 1.12663 -0.36523 -0.03156 -0.02998 -0.00703 674.03254 465.42479 -94.23734 0.00883 0.00000 0.00000 0.00000 + C 4.31601 1.11175 -0.42131 0.04987 -0.01365 0.00663 -766.23435 -34.61138 381.92318 -0.00380 0.00000 0.00000 0.00000 + C 6.32521 0.16064 10.56187 -0.01615 -0.01800 -0.00224 317.57143 327.30735 1465.79441 -0.01690 0.00000 0.00000 0.00000 + C 0.59606 0.08511 10.23004 0.01585 0.04103 0.00479 5.82893 -196.31281 -670.25579 -0.00863 0.00000 0.00000 0.00000 + C 7.03585 1.39728 10.52942 -0.00248 -0.03208 -0.01981 415.62482 602.45122 417.75088 0.00898 0.00000 0.00000 0.00000 + C -0.08243 1.35416 10.26982 -0.01723 -0.01795 0.01295 -529.12675 167.21913 -509.16807 0.00158 0.00000 0.00000 0.00000 + C 2.21675 2.34571 -0.39832 -0.00573 -0.02084 -0.00955 68.95896 88.80364 -30.18597 0.01693 0.00000 0.00000 0.00000 + C 5.06416 2.33752 -0.39455 0.00099 -0.01702 -0.01117 471.03333 448.90390 552.95129 -0.00893 0.00000 0.00000 0.00000 + C 2.93858 3.51724 -0.47178 -0.02153 0.06919 0.01792 132.60451 143.44776 -63.44296 -0.00003 0.00000 0.00000 0.00000 + C 4.34146 3.56731 -0.46488 0.01511 -0.03032 0.00934 -430.48827 73.73840 149.12808 0.01780 0.00000 0.00000 0.00000 + C 6.31308 2.59051 10.55406 -0.01193 0.01783 -0.00412 299.58752 -673.02789 -723.12480 0.00531 0.00000 0.00000 0.00000 + C 0.58141 2.57974 10.21441 0.05537 -0.00980 0.01288 25.61100 104.05611 -135.11427 0.00566 0.00000 0.00000 0.00000 + C 7.01091 3.82701 10.46962 -0.00273 0.00581 -0.00602 574.00345 152.31779 -73.04122 -0.00502 0.00000 0.00000 0.00000 + C -0.10055 3.78436 10.24992 -0.01884 0.02151 0.01514 -165.31332 -383.55845 251.50807 0.01397 0.00000 0.00000 0.00000 +32 +time= 551.000 (fs) Energy= -186.54686 (Hartree) Temperature= 384.541 (Given Temp.= 649.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47408 -0.13087 -0.43914 -0.00448 0.02619 0.00743 196.49663 419.51644 -113.95159 -0.00284 0.00000 0.00000 0.00000 + C 0.78924 -0.15242 -0.37586 0.00169 0.00298 0.00284 1075.69937 -725.13997 230.39228 0.00887 0.00000 0.00000 0.00000 + C 7.19849 1.12145 -0.43781 -0.00152 -0.03727 0.00591 -840.95682 -235.39167 -1415.85875 0.00787 0.00000 0.00000 0.00000 + C 0.09354 1.07544 -0.41981 0.00132 0.02270 -0.00245 81.48939 -256.73077 -539.22540 -0.00382 0.00000 0.00000 0.00000 + C 2.02393 0.16525 10.31684 0.01304 -0.01511 -0.01269 408.88794 -30.33789 788.02749 0.00370 0.00000 0.00000 0.00000 + C 4.86949 0.12178 10.55787 0.04734 -0.02418 0.00493 648.44104 -341.46150 -464.86042 0.00994 0.00000 0.00000 0.00000 + C 2.78905 1.37708 10.28347 -0.02676 0.00468 0.03197 516.22699 -50.79085 99.23731 -0.01765 0.00000 0.00000 0.00000 + C 4.21299 1.32385 10.51918 -0.04759 0.03007 -0.01873 -886.25714 -348.31572 -695.75029 0.02090 0.00000 0.00000 0.00000 + C 6.49872 2.30632 -0.38882 -0.01745 0.05822 -0.00256 -631.22219 131.82332 320.96255 -0.00564 0.00000 0.00000 0.00000 + C 0.79144 2.33509 -0.46479 0.00136 -0.02674 0.02310 -957.67489 131.59834 -721.91653 -0.01272 0.00000 0.00000 0.00000 + C 7.19538 3.61087 -0.37244 -0.01362 -0.06763 -0.00469 99.89148 -157.06699 867.18795 0.00352 0.00000 0.00000 0.00000 + C 0.07373 3.52955 -0.35153 0.01182 0.03118 -0.01535 -188.29279 -1057.92391 156.59761 0.00998 0.00000 0.00000 0.00000 + C 2.04163 2.61716 10.34715 -0.00121 -0.01378 -0.02434 142.21822 335.98120 -888.46516 -0.01298 0.00000 0.00000 0.00000 + C 4.88798 2.55347 10.52574 0.00912 0.02542 0.01009 776.70777 16.59691 243.52313 -0.00617 0.00000 0.00000 0.00000 + C 2.74284 3.85437 10.40576 0.00402 -0.01437 -0.00073 257.69909 406.45946 1076.51209 0.01011 0.00000 0.00000 0.00000 + C 4.17513 3.80364 10.51057 -0.00638 -0.00160 -0.00328 -228.14011 50.78707 291.64467 -0.01350 0.00000 0.00000 0.00000 + C 2.19140 -0.12705 -0.35693 0.03966 -0.00999 -0.01602 -995.23770 -475.51517 319.92933 -0.02467 0.00000 0.00000 0.00000 + C 5.05117 -0.15294 -0.43246 -0.00941 0.03942 -0.00331 -593.76389 1055.86119 -544.77808 -0.00998 0.00000 0.00000 0.00000 + C 2.93748 1.13000 -0.36645 -0.04665 -0.03346 -0.00578 536.33328 336.68868 -121.97531 0.00765 0.00000 0.00000 0.00000 + C 4.31048 1.11085 -0.41726 0.05984 -0.00734 0.00482 -552.17053 -90.30677 404.64354 -0.00007 0.00000 0.00000 0.00000 + C 6.32768 0.16313 10.57627 -0.01341 -0.02037 -0.00682 247.44514 249.42285 1439.17670 -0.01927 0.00000 0.00000 0.00000 + C 0.59676 0.08486 10.22361 0.01496 0.04081 0.00742 70.89321 -25.35135 -642.59507 -0.01279 0.00000 0.00000 0.00000 + C 7.03985 1.40192 10.53273 -0.00596 -0.03946 -0.01968 400.49619 463.46112 331.39028 0.01318 0.00000 0.00000 0.00000 + C -0.08837 1.35507 10.26532 -0.00631 -0.01835 0.01256 -593.65797 91.47617 -449.87351 0.00132 0.00000 0.00000 0.00000 + C 2.21720 2.34573 -0.39901 -0.00797 -0.01839 -0.01048 44.60338 2.08945 -69.04897 0.01287 0.00000 0.00000 0.00000 + C 5.06886 2.34126 -0.38955 -0.00975 -0.01875 -0.01161 469.48905 373.62489 500.48030 -0.00953 0.00000 0.00000 0.00000 + C 2.93901 3.52150 -0.47167 -0.02693 0.06192 0.01873 42.53959 426.13163 10.98525 0.00214 0.00000 0.00000 0.00000 + C 4.33783 3.56679 -0.46303 0.02186 -0.02307 0.00932 -363.28139 -51.74778 185.77330 0.01634 0.00000 0.00000 0.00000 + C 6.31555 2.58460 10.54675 -0.01140 0.02898 -0.00188 247.01897 -591.76238 -731.45667 0.00690 0.00000 0.00000 0.00000 + C 0.58394 2.58036 10.21360 0.05288 -0.01198 0.01158 252.87605 62.54735 -80.56571 0.00473 0.00000 0.00000 0.00000 + C 7.01647 3.82875 10.46865 -0.01049 0.00328 -0.00358 555.98020 174.38470 -96.89239 -0.00610 0.00000 0.00000 0.00000 + C -0.10296 3.78146 10.25302 -0.01161 0.02605 0.01316 -240.77757 -290.60805 310.75005 0.01768 0.00000 0.00000 0.00000 +32 +time= 552.000 (fs) Energy= -186.54746 (Hartree) Temperature= 383.221 (Given Temp.= 649.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47584 -0.12564 -0.43996 -0.01049 0.01778 0.00661 176.24151 523.37491 -82.27862 -0.00267 0.00000 0.00000 0.00000 + C 0.79996 -0.15948 -0.37346 -0.01885 0.00679 0.00176 1072.57163 -706.08230 239.94980 0.00834 0.00000 0.00000 0.00000 + C 7.19009 1.11758 -0.45159 0.00808 -0.03000 0.00930 -839.34808 -386.57450 -1378.26262 0.00793 0.00000 0.00000 0.00000 + C 0.09440 1.07383 -0.42526 -0.00310 0.01755 -0.00283 86.14143 -160.92929 -544.24569 -0.00871 0.00000 0.00000 0.00000 + C 2.02852 0.16433 10.32413 0.00775 -0.01207 -0.01424 458.73350 -92.22951 728.44365 0.00290 0.00000 0.00000 0.00000 + C 4.87786 0.11740 10.55347 0.03523 -0.01603 0.00700 837.18442 -437.78704 -440.19333 0.00881 0.00000 0.00000 0.00000 + C 2.79306 1.37677 10.28577 -0.03425 0.00595 0.02898 401.25757 -31.07369 229.87809 -0.01345 0.00000 0.00000 0.00000 + C 4.20225 1.32164 10.51151 -0.02581 0.03014 -0.01496 -1073.81399 -221.32679 -766.30590 0.01970 0.00000 0.00000 0.00000 + C 6.49175 2.31002 -0.38574 -0.00888 0.05244 -0.00348 -697.10924 370.18446 307.41722 -0.00360 0.00000 0.00000 0.00000 + C 0.78201 2.33529 -0.47099 0.01327 -0.03462 0.02381 -943.10849 20.31615 -620.07438 -0.00855 0.00000 0.00000 0.00000 + C 7.19581 3.60653 -0.36404 -0.01768 -0.06006 -0.00657 42.92096 -433.91412 839.78645 0.00029 0.00000 0.00000 0.00000 + C 0.07235 3.52036 -0.35061 0.01078 0.04116 -0.01474 -137.90550 -919.71749 91.97299 0.01213 0.00000 0.00000 0.00000 + C 2.04299 2.61993 10.33734 0.00044 -0.01486 -0.02011 135.88948 276.13409 -980.30940 -0.01500 0.00000 0.00000 0.00000 + C 4.89605 2.55468 10.52856 -0.00389 0.01951 0.00764 806.96925 121.03667 282.75934 -0.00889 0.00000 0.00000 0.00000 + C 2.74556 3.85781 10.41640 0.00100 -0.01826 -0.00393 271.82183 343.49841 1063.43813 0.01159 0.00000 0.00000 0.00000 + C 4.17261 3.80408 10.51333 0.00374 -0.00330 -0.00243 -252.25316 43.71870 275.40996 -0.01179 0.00000 0.00000 0.00000 + C 2.18317 -0.13217 -0.35442 0.05632 -0.00319 -0.01651 -822.70057 -512.18490 251.01045 -0.02015 0.00000 0.00000 0.00000 + C 5.04490 -0.14086 -0.43799 -0.00401 0.02503 -0.00111 -626.94096 1208.17465 -553.26554 -0.01088 0.00000 0.00000 0.00000 + C 2.94087 1.13196 -0.36789 -0.05702 -0.03490 -0.00471 339.34297 195.82416 -144.59211 0.00574 0.00000 0.00000 0.00000 + C 4.30748 1.10965 -0.41306 0.06463 -0.00083 0.00303 -300.76234 -119.67101 420.69611 0.00342 0.00000 0.00000 0.00000 + C 6.32958 0.16476 10.59024 -0.00998 -0.02205 -0.01129 189.94278 163.24562 1397.65278 -0.02066 0.00000 0.00000 0.00000 + C 0.59808 0.08628 10.21755 0.01348 0.03833 0.01001 131.81342 142.80692 -606.04446 -0.01624 0.00000 0.00000 0.00000 + C 7.04357 1.40489 10.53521 -0.01016 -0.04451 -0.01907 372.20398 296.72384 247.33337 0.01650 0.00000 0.00000 0.00000 + C -0.09451 1.35522 10.26138 0.00541 -0.01726 0.01193 -614.07703 15.11054 -393.95331 0.00144 0.00000 0.00000 0.00000 + C 2.21731 2.34499 -0.40013 -0.00957 -0.01479 -0.01117 11.39748 -73.59596 -111.50394 0.00851 0.00000 0.00000 0.00000 + C 5.07311 2.34419 -0.38507 -0.02004 -0.01906 -0.01180 424.96441 292.95795 448.03545 -0.00915 0.00000 0.00000 0.00000 + C 2.93832 3.52827 -0.47079 -0.03000 0.05089 0.01923 -68.68836 676.95352 87.98872 0.00367 0.00000 0.00000 0.00000 + C 4.33513 3.56533 -0.46080 0.02629 -0.01422 0.00913 -269.93283 -146.20721 222.41079 0.01371 0.00000 0.00000 0.00000 + C 6.31752 2.57993 10.53943 -0.00983 0.03752 0.00027 197.78274 -466.96642 -732.31648 0.00791 0.00000 0.00000 0.00000 + C 0.58862 2.58049 10.21328 0.04711 -0.01274 0.01021 468.12367 12.67384 -32.15387 0.00328 0.00000 0.00000 0.00000 + C 7.02155 3.83062 10.46755 -0.01764 0.00059 -0.00106 507.62069 186.22600 -110.70230 -0.00631 0.00000 0.00000 0.00000 + C -0.10582 3.77965 10.25664 -0.00240 0.02903 0.01092 -286.28315 -180.70020 362.01863 0.02022 0.00000 0.00000 0.00000 +32 +time= 553.000 (fs) Energy= -186.54722 (Hartree) Temperature= 379.422 (Given Temp.= 648.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47716 -0.11970 -0.44051 -0.01572 0.00728 0.00590 131.82837 593.06837 -54.45036 -0.00231 0.00000 0.00000 0.00000 + C 0.80984 -0.16622 -0.37101 -0.03821 0.01071 0.00048 987.60470 -673.27825 245.58474 0.00745 0.00000 0.00000 0.00000 + C 7.18209 1.11251 -0.46490 0.01635 -0.01951 0.01267 -800.32114 -507.53180 -1330.49694 0.00749 0.00000 0.00000 0.00000 + C 0.09513 1.07295 -0.43078 -0.00717 0.01130 -0.00296 72.80252 -87.52085 -552.17337 -0.01287 0.00000 0.00000 0.00000 + C 2.03339 0.16292 10.33078 0.00242 -0.00887 -0.01546 487.55929 -141.31790 664.80353 0.00179 0.00000 0.00000 0.00000 + C 4.88762 0.11239 10.54938 0.02051 -0.00663 0.00864 976.65875 -500.83712 -408.32618 0.00719 0.00000 0.00000 0.00000 + C 2.79563 1.37671 10.28925 -0.04105 0.00656 0.02540 257.39913 -6.34972 347.73920 -0.00866 0.00000 0.00000 0.00000 + C 4.19052 1.32068 10.50329 -0.00211 0.02820 -0.01059 -1172.84180 -95.64046 -822.67910 0.01766 0.00000 0.00000 0.00000 + C 6.48446 2.31586 -0.38283 0.00064 0.04260 -0.00466 -728.94784 583.73142 291.00892 -0.00150 0.00000 0.00000 0.00000 + C 0.77319 2.33407 -0.47617 0.02410 -0.03991 0.02409 -881.99643 -122.48814 -517.72365 -0.00407 0.00000 0.00000 0.00000 + C 7.19551 3.59975 -0.35597 -0.02095 -0.04888 -0.00847 -30.21402 -678.42015 807.00882 -0.00296 0.00000 0.00000 0.00000 + C 0.07142 3.51292 -0.35030 0.00909 0.04840 -0.01387 -92.54561 -743.82632 30.61964 0.01351 0.00000 0.00000 0.00000 + C 2.04436 2.62206 10.32678 0.00222 -0.01526 -0.01533 136.79854 213.04152 -1056.45719 -0.01624 0.00000 0.00000 0.00000 + C 4.90391 2.55669 10.53169 -0.01689 0.01354 0.00502 785.43461 200.60857 312.32243 -0.01078 0.00000 0.00000 0.00000 + C 2.74830 3.86046 10.42680 -0.00190 -0.02158 -0.00730 274.07757 265.90666 1039.99062 0.01236 0.00000 0.00000 0.00000 + C 4.17026 3.80438 10.51596 0.01378 -0.00438 -0.00148 -235.11081 29.80685 263.54663 -0.00964 0.00000 0.00000 0.00000 + C 2.17732 -0.13739 -0.35261 0.06962 0.00386 -0.01662 -585.02183 -521.81462 181.27150 -0.01423 0.00000 0.00000 0.00000 + C 5.03851 -0.12783 -0.44353 0.00246 0.00906 0.00120 -639.19765 1303.05562 -554.02305 -0.01093 0.00000 0.00000 0.00000 + C 2.94189 1.13246 -0.36952 -0.06154 -0.03455 -0.00386 102.07376 50.69787 -162.99336 0.00305 0.00000 0.00000 0.00000 + C 4.30715 1.10843 -0.40875 0.06328 0.00594 0.00134 -32.38120 -122.26013 430.32022 0.00639 0.00000 0.00000 0.00000 + C 6.33106 0.16548 10.60366 -0.00616 -0.02298 -0.01555 147.52142 71.29129 1341.63573 -0.02104 0.00000 0.00000 0.00000 + C 0.59995 0.08928 10.21195 0.01158 0.03395 0.01264 186.47029 299.77067 -560.63018 -0.01881 0.00000 0.00000 0.00000 + C 7.04685 1.40600 10.53688 -0.01478 -0.04670 -0.01820 327.80647 111.28577 167.10690 0.01872 0.00000 0.00000 0.00000 + C -0.10039 1.35466 10.25796 0.01713 -0.01495 0.01111 -587.58567 -56.11338 -342.07886 0.00195 0.00000 0.00000 0.00000 + C 2.21703 2.34365 -0.40169 -0.01074 -0.01061 -0.01156 -28.09885 -134.03081 -156.75277 0.00426 0.00000 0.00000 0.00000 + C 5.07650 2.34631 -0.38110 -0.02922 -0.01811 -0.01170 339.50186 212.42899 396.39642 -0.00792 0.00000 0.00000 0.00000 + C 2.93640 3.53709 -0.46913 -0.03001 0.03689 0.01936 -191.80670 882.04510 166.65651 0.00461 0.00000 0.00000 0.00000 + C 4.33353 3.56329 -0.45822 0.02779 -0.00451 0.00870 -159.75408 -203.78437 258.52597 0.01003 0.00000 0.00000 0.00000 + C 6.31908 2.57683 10.53216 -0.00736 0.04285 0.00233 155.94127 -309.17447 -726.18415 0.00828 0.00000 0.00000 0.00000 + C 0.59521 2.58009 10.21338 0.03844 -0.01196 0.00883 659.06238 -39.92063 10.13615 0.00150 0.00000 0.00000 0.00000 + C 7.02587 3.83249 10.46641 -0.02357 -0.00206 0.00137 431.49253 187.40770 -114.27866 -0.00571 0.00000 0.00000 0.00000 + C -0.10877 3.77905 10.26069 0.00797 0.03027 0.00853 -294.20984 -59.83728 404.57389 0.02143 0.00000 0.00000 0.00000 +32 +time= 554.000 (fs) Energy= -186.54603 (Hartree) Temperature= 371.511 (Given Temp.= 648.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47782 -0.11350 -0.44080 -0.02013 -0.00441 0.00529 66.41227 620.57563 -29.89097 -0.00179 0.00000 0.00000 0.00000 + C 0.81809 -0.17248 -0.36854 -0.05437 0.01453 -0.00095 825.75254 -626.21217 246.53963 0.00604 0.00000 0.00000 0.00000 + C 7.17480 1.10665 -0.47762 0.02315 -0.00692 0.01594 -729.47672 -585.88119 -1272.57019 0.00662 0.00000 0.00000 0.00000 + C 0.09556 1.07255 -0.43640 -0.01074 0.00439 -0.00285 42.91764 -40.50423 -562.05826 -0.01596 0.00000 0.00000 0.00000 + C 2.03835 0.16114 10.33676 -0.00278 -0.00570 -0.01632 495.48350 -177.30673 598.18577 0.00055 0.00000 0.00000 0.00000 + C 4.89820 0.10713 10.54567 0.00446 0.00287 0.00989 1057.14742 -526.07618 -370.95256 0.00536 0.00000 0.00000 0.00000 + C 2.79650 1.37692 10.29376 -0.04638 0.00649 0.02150 86.96296 20.74105 451.06938 -0.00369 0.00000 0.00000 0.00000 + C 4.17876 1.32089 10.49466 0.02146 0.02493 -0.00597 -1176.57255 21.09769 -862.90461 0.01496 0.00000 0.00000 0.00000 + C 6.47723 2.32343 -0.38013 0.00999 0.02962 -0.00608 -723.20283 757.01161 270.55753 0.00063 0.00000 0.00000 0.00000 + C 0.76540 2.33120 -0.48033 0.03310 -0.04180 0.02400 -778.83719 -286.62982 -416.13897 0.00038 0.00000 0.00000 0.00000 + C 7.19434 3.59098 -0.34829 -0.02283 -0.03489 -0.01042 -116.51196 -877.22480 768.65160 -0.00591 0.00000 0.00000 0.00000 + C 0.07087 3.50751 -0.35057 0.00709 0.05220 -0.01291 -54.63353 -540.97100 -26.74953 0.01400 0.00000 0.00000 0.00000 + C 2.04581 2.62355 10.31563 0.00403 -0.01503 -0.01013 145.37336 149.16948 -1115.21039 -0.01664 0.00000 0.00000 0.00000 + C 4.91103 2.55925 10.53500 -0.02884 0.00797 0.00223 712.40950 255.64671 331.71592 -0.01179 0.00000 0.00000 0.00000 + C 2.75095 3.86222 10.43685 -0.00441 -0.02415 -0.01074 265.09336 175.73410 1005.47826 0.01232 0.00000 0.00000 0.00000 + C 4.16849 3.80449 10.51853 0.02285 -0.00482 -0.00052 -177.24510 11.59466 256.32326 -0.00724 0.00000 0.00000 0.00000 + C 2.17437 -0.14243 -0.35149 0.07758 0.01121 -0.01635 -295.32068 -503.65242 111.91293 -0.00745 0.00000 0.00000 0.00000 + C 5.03225 -0.11448 -0.44900 0.00990 -0.00769 0.00356 -626.33889 1334.90412 -546.73348 -0.01006 0.00000 0.00000 0.00000 + C 2.94037 1.13154 -0.37130 -0.05989 -0.03265 -0.00316 -152.26936 -92.04253 -178.20778 -0.00029 0.00000 0.00000 0.00000 + C 4.30944 1.10745 -0.40441 0.05561 0.01285 -0.00023 228.83385 -97.22088 434.02503 0.00874 0.00000 0.00000 0.00000 + C 6.33227 0.16524 10.61638 -0.00229 -0.02318 -0.01958 121.47378 -23.81568 1271.77470 -0.02041 0.00000 0.00000 0.00000 + C 0.60228 0.09367 10.20689 0.00952 0.02799 0.01514 233.45435 438.59091 -506.11106 -0.02033 0.00000 0.00000 0.00000 + C 7.04951 1.40518 10.53779 -0.01938 -0.04580 -0.01721 265.44858 -81.85415 91.29211 0.01967 0.00000 0.00000 0.00000 + C -0.10553 1.35348 10.25502 0.02795 -0.01171 0.01025 -514.44094 -117.56920 -294.77593 0.00281 0.00000 0.00000 0.00000 + C 2.21631 2.34188 -0.40373 -0.01172 -0.00638 -0.01158 -72.28959 -177.21201 -203.79592 0.00042 0.00000 0.00000 0.00000 + C 5.07868 2.34768 -0.37764 -0.03656 -0.01609 -0.01138 217.52206 136.82757 346.44589 -0.00609 0.00000 0.00000 0.00000 + C 2.93325 3.54739 -0.46667 -0.02658 0.02076 0.01905 -314.82231 1030.52017 245.83252 0.00516 0.00000 0.00000 0.00000 + C 4.33309 3.56108 -0.45528 0.02612 0.00525 0.00809 -44.41893 -221.53512 293.33820 0.00556 0.00000 0.00000 0.00000 + C 6.32033 2.57552 10.52503 -0.00429 0.04453 0.00428 124.89751 -131.06989 -713.47897 0.00799 0.00000 0.00000 0.00000 + C 0.60336 2.57920 10.21384 0.02754 -0.00974 0.00746 814.85910 -89.07207 46.52578 -0.00042 0.00000 0.00000 0.00000 + C 7.02919 3.83427 10.46532 -0.02773 -0.00456 0.00357 332.40097 178.11968 -108.13299 -0.00439 0.00000 0.00000 0.00000 + C -0.11137 3.77970 10.26507 0.01852 0.02987 0.00607 -260.06216 65.31669 438.04309 0.02124 0.00000 0.00000 0.00000 +32 +time= 555.000 (fs) Energy= -186.54403 (Hartree) Temperature= 359.654 (Given Temp.= 648.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47766 -0.10748 -0.44088 -0.02355 -0.01615 0.00478 -16.85540 601.39169 -7.97532 -0.00123 0.00000 0.00000 0.00000 + C 0.82409 -0.17813 -0.36612 -0.06539 0.01812 -0.00247 599.83406 -565.17485 242.23038 0.00400 0.00000 0.00000 0.00000 + C 7.16847 1.10052 -0.48967 0.02850 0.00637 0.01905 -632.69742 -613.55185 -1204.71935 0.00537 0.00000 0.00000 0.00000 + C 0.09554 1.07233 -0.44213 -0.01371 -0.00283 -0.00248 -1.50393 -22.31830 -572.93917 -0.01773 0.00000 0.00000 0.00000 + C 2.04318 0.15914 10.34206 -0.00759 -0.00279 -0.01681 483.24368 -200.55097 529.81857 -0.00063 0.00000 0.00000 0.00000 + C 4.90894 0.10200 10.54238 -0.01166 0.01163 0.01078 1073.90353 -513.36610 -329.51538 0.00354 0.00000 0.00000 0.00000 + C 2.79546 1.37739 10.29915 -0.04936 0.00575 0.01744 -104.75594 47.52686 539.19315 0.00109 0.00000 0.00000 0.00000 + C 4.16790 1.32213 10.48580 0.04270 0.02101 -0.00133 -1086.03969 124.04233 -886.20979 0.01162 0.00000 0.00000 0.00000 + C 6.47042 2.33221 -0.37768 0.01797 0.01442 -0.00768 -680.78409 878.19540 245.02574 0.00279 0.00000 0.00000 0.00000 + C 0.75899 2.32661 -0.48349 0.03977 -0.03975 0.02364 -640.86356 -458.86747 -316.31958 0.00448 0.00000 0.00000 0.00000 + C 7.19224 3.58078 -0.34104 -0.02292 -0.01890 -0.01235 -210.63383 -1019.97249 724.39426 -0.00823 0.00000 0.00000 0.00000 + C 0.07062 3.50426 -0.35137 0.00511 0.05213 -0.01189 -25.25651 -324.44798 -80.04972 0.01357 0.00000 0.00000 0.00000 + C 2.04743 2.62442 10.30407 0.00578 -0.01434 -0.00468 161.78537 86.83331 -1155.31025 -0.01616 0.00000 0.00000 0.00000 + C 4.91695 2.56213 10.53841 -0.03875 0.00300 -0.00058 592.14151 288.16453 340.42155 -0.01189 0.00000 0.00000 0.00000 + C 2.75342 3.86298 10.44645 -0.00620 -0.02573 -0.01417 246.45045 75.70177 959.54107 0.01140 0.00000 0.00000 0.00000 + C 4.16766 3.80441 10.52106 0.03014 -0.00464 0.00040 -82.57469 -8.33590 253.77408 -0.00472 0.00000 0.00000 0.00000 + C 2.17463 -0.14699 -0.35105 0.07847 0.01878 -0.01572 25.64658 -456.52839 44.21132 -0.00038 0.00000 0.00000 0.00000 + C 5.02640 -0.10147 -0.45431 0.01788 -0.02436 0.00593 -584.46126 1301.04968 -531.14793 -0.00831 0.00000 0.00000 0.00000 + C 2.93638 1.12928 -0.37321 -0.05263 -0.02939 -0.00263 -399.43265 -226.76555 -190.97385 -0.00404 0.00000 0.00000 0.00000 + C 4.31402 1.10701 -0.40009 0.04247 0.01961 -0.00169 458.23215 -43.96913 432.38795 0.01045 0.00000 0.00000 0.00000 + C 6.33339 0.16404 10.62827 0.00133 -0.02253 -0.02329 111.84235 -119.55445 1188.89480 -0.01881 0.00000 0.00000 0.00000 + C 0.60501 0.09920 10.20246 0.00750 0.02078 0.01754 272.41151 553.53335 -442.76547 -0.02070 0.00000 0.00000 0.00000 + C 7.05136 1.40247 10.53799 -0.02327 -0.04192 -0.01626 184.98647 -270.92567 20.04549 0.01928 0.00000 0.00000 0.00000 + C -0.10951 1.35183 10.25250 0.03697 -0.00777 0.00946 -398.16210 -165.77569 -251.95549 0.00391 0.00000 0.00000 0.00000 + C 2.21510 2.33985 -0.40625 -0.01261 -0.00252 -0.01119 -120.56634 -203.26580 -251.31610 -0.00291 0.00000 0.00000 0.00000 + C 5.07934 2.34838 -0.37465 -0.04145 -0.01317 -0.01086 66.14959 70.14273 298.89745 -0.00400 0.00000 0.00000 0.00000 + C 2.92901 3.55854 -0.46343 -0.01976 0.00318 0.01827 -424.14626 1114.66962 324.17009 0.00556 0.00000 0.00000 0.00000 + C 4.33372 3.55908 -0.45202 0.02158 0.01446 0.00731 63.55680 -199.47790 326.31759 0.00060 0.00000 0.00000 0.00000 + C 6.32140 2.57606 10.51808 -0.00109 0.04261 0.00609 106.99687 53.11847 -694.64783 0.00714 0.00000 0.00000 0.00000 + C 0.61264 2.57791 10.21462 0.01513 -0.00635 0.00613 927.35070 -129.15765 77.26383 -0.00225 0.00000 0.00000 0.00000 + C 7.03136 3.83586 10.46439 -0.02956 -0.00684 0.00549 217.33160 159.00434 -93.19766 -0.00251 0.00000 0.00000 0.00000 + C -0.11320 3.78159 10.26969 0.02811 0.02805 0.00366 -183.12958 188.63208 462.45555 0.01967 0.00000 0.00000 0.00000 +32 +time= 556.000 (fs) Energy= -186.54154 (Hartree) Temperature= 345.455 (Given Temp.= 647.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47651 -0.10213 -0.44077 -0.02571 -0.02688 0.00436 -114.28509 535.30156 11.78936 -0.00075 0.00000 0.00000 0.00000 + C 0.82739 -0.18304 -0.36380 -0.07011 0.02140 -0.00409 330.04461 -490.88446 232.31254 0.00131 0.00000 0.00000 0.00000 + C 7.16331 1.09464 -0.50094 0.03217 0.01889 0.02192 -515.55372 -587.94367 -1127.35378 0.00375 0.00000 0.00000 0.00000 + C 0.09496 1.07199 -0.44797 -0.01601 -0.00984 -0.00183 -58.20866 -34.03591 -583.86723 -0.01806 0.00000 0.00000 0.00000 + C 2.04770 0.15702 10.34666 -0.01176 -0.00037 -0.01695 452.44029 -212.31244 460.91694 -0.00155 0.00000 0.00000 0.00000 + C 4.91920 0.09734 10.53952 -0.02661 0.01919 0.01139 1026.97956 -465.85365 -285.31660 0.00190 0.00000 0.00000 0.00000 + C 2.79237 1.37811 10.30527 -0.04891 0.00436 0.01355 -309.05455 71.39914 611.98811 0.00533 0.00000 0.00000 0.00000 + C 4.15879 1.32424 10.47687 0.05969 0.01688 0.00307 -910.67513 211.10104 -892.75272 0.00771 0.00000 0.00000 0.00000 + C 6.46435 2.34160 -0.37554 0.02355 -0.00203 -0.00935 -607.23195 938.91830 213.57366 0.00494 0.00000 0.00000 0.00000 + C 0.75422 2.32037 -0.48568 0.04388 -0.03370 0.02308 -477.09966 -623.86511 -218.89268 0.00797 0.00000 0.00000 0.00000 + C 7.18918 3.56978 -0.33430 -0.02097 -0.00168 -0.01419 -305.68582 -1099.39048 674.20408 -0.00965 0.00000 0.00000 0.00000 + C 0.07058 3.50317 -0.35266 0.00331 0.04813 -0.01090 -4.13957 -109.15708 -129.31745 0.01232 0.00000 0.00000 0.00000 + C 2.04929 2.62469 10.29231 0.00736 -0.01318 0.00087 185.88312 27.61645 -1176.05462 -0.01479 0.00000 0.00000 0.00000 + C 4.92128 2.56514 10.54179 -0.04573 -0.00118 -0.00334 432.55109 300.95171 338.43217 -0.01112 0.00000 0.00000 0.00000 + C 2.75563 3.86267 10.45547 -0.00706 -0.02619 -0.01746 221.11229 -30.62527 902.10576 0.00957 0.00000 0.00000 0.00000 + C 4.16808 3.80413 10.52362 0.03491 -0.00388 0.00123 42.00863 -27.52437 255.76552 -0.00219 0.00000 0.00000 0.00000 + C 2.17813 -0.15079 -0.35125 0.07140 0.02635 -0.01476 350.33219 -379.38078 -20.76142 0.00647 0.00000 0.00000 0.00000 + C 5.02129 -0.08945 -0.45938 0.02580 -0.03998 0.00820 -511.20334 1201.86255 -507.25571 -0.00587 0.00000 0.00000 0.00000 + C 2.93020 1.12579 -0.37523 -0.04086 -0.02477 -0.00216 -617.64402 -348.61716 -202.06528 -0.00783 0.00000 0.00000 0.00000 + C 4.32037 1.10739 -0.39583 0.02541 0.02558 -0.00307 634.50512 37.10004 425.91529 0.01157 0.00000 0.00000 0.00000 + C 6.33456 0.16191 10.63921 0.00420 -0.02114 -0.02663 117.47919 -212.89362 1093.96862 -0.01634 0.00000 0.00000 0.00000 + C 0.60804 0.10561 10.19875 0.00571 0.01275 0.01968 303.78359 640.19314 -370.73950 -0.01986 0.00000 0.00000 0.00000 + C 7.05225 1.39802 10.53752 -0.02579 -0.03545 -0.01548 88.96071 -444.66403 -47.17670 0.01761 0.00000 0.00000 0.00000 + C -0.11197 1.34985 10.25037 0.04333 -0.00330 0.00891 -245.69610 -198.11524 -213.09630 0.00510 0.00000 0.00000 0.00000 + C 2.21337 2.33771 -0.40922 -0.01341 0.00067 -0.01039 -172.88601 -213.94470 -297.88792 -0.00573 0.00000 0.00000 0.00000 + C 5.07829 2.34854 -0.37211 -0.04331 -0.00945 -0.01022 -105.23485 15.76309 254.34420 -0.00198 0.00000 0.00000 0.00000 + C 2.92395 3.56983 -0.45942 -0.01009 -0.01507 0.01703 -506.40095 1129.16437 400.16415 0.00600 0.00000 0.00000 0.00000 + C 4.33525 3.55768 -0.44845 0.01479 0.02241 0.00639 152.90849 -139.90038 356.98604 -0.00445 0.00000 0.00000 0.00000 + C 6.32243 2.57835 10.51138 0.00166 0.03738 0.00784 102.64263 229.47164 -670.26016 0.00585 0.00000 0.00000 0.00000 + C 0.62255 2.57635 10.21564 0.00205 -0.00215 0.00486 991.08515 -155.55810 102.74149 -0.00381 0.00000 0.00000 0.00000 + C 7.03232 3.83717 10.46369 -0.02862 -0.00882 0.00698 95.33315 130.90553 -70.57461 -0.00026 0.00000 0.00000 0.00000 + C -0.11387 3.78464 10.27448 0.03577 0.02506 0.00143 -67.05037 304.91788 478.16478 0.01686 0.00000 0.00000 0.00000 +32 +time= 557.000 (fs) Energy= -186.53891 (Hartree) Temperature= 331.138 (Given Temp.= 647.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47430 -0.09787 -0.44047 -0.02626 -0.03554 0.00398 -221.26901 426.15796 29.92530 -0.00048 0.00000 0.00000 0.00000 + C 0.82780 -0.18708 -0.36163 -0.06830 0.02424 -0.00574 40.93661 -404.26057 216.33739 -0.00190 0.00000 0.00000 0.00000 + C 7.15947 1.08951 -0.51136 0.03398 0.02929 0.02442 -384.40517 -512.08506 -1041.15910 0.00172 0.00000 0.00000 0.00000 + C 0.09371 1.07124 -0.45390 -0.01764 -0.01612 -0.00098 -124.79948 -74.93854 -593.83550 -0.01697 0.00000 0.00000 0.00000 + C 2.05176 0.15487 10.35059 -0.01513 0.00148 -0.01674 405.59435 -214.71304 392.60600 -0.00206 0.00000 0.00000 0.00000 + C 4.92841 0.09346 10.53713 -0.03932 0.02529 0.01185 920.97317 -388.27298 -239.29729 0.00050 0.00000 0.00000 0.00000 + C 2.78724 1.37900 10.31198 -0.04434 0.00235 0.00987 -512.97775 89.74961 670.64581 0.00876 0.00000 0.00000 0.00000 + C 4.15212 1.32706 10.46803 0.07088 0.01286 0.00707 -667.11756 281.89318 -883.70878 0.00331 0.00000 0.00000 0.00000 + C 6.45923 2.35094 -0.37378 0.02602 -0.01880 -0.01103 -512.16910 934.38270 175.72353 0.00700 0.00000 0.00000 0.00000 + C 0.75125 2.31271 -0.48692 0.04533 -0.02413 0.02232 -297.26471 -766.05055 -124.17196 0.01066 0.00000 0.00000 0.00000 + C 7.18524 3.55868 -0.32812 -0.01703 0.01586 -0.01593 -393.84047 -1110.88309 618.18174 -0.01002 0.00000 0.00000 0.00000 + C 0.07068 3.50407 -0.35441 0.00168 0.04058 -0.00994 9.55370 89.80059 -174.98273 0.01039 0.00000 0.00000 0.00000 + C 2.05146 2.62442 10.28054 0.00856 -0.01167 0.00629 217.12558 -26.86595 -1177.28608 -0.01257 0.00000 0.00000 0.00000 + C 4.92373 2.56811 10.54505 -0.04922 -0.00468 -0.00599 244.87572 297.29348 325.98222 -0.00953 0.00000 0.00000 0.00000 + C 2.75755 3.86128 10.46380 -0.00677 -0.02549 -0.02059 192.76938 -139.24808 833.47050 0.00686 0.00000 0.00000 0.00000 + C 4.16995 3.80370 10.52624 0.03661 -0.00258 0.00191 186.80974 -43.72448 261.93697 0.00026 0.00000 0.00000 0.00000 + C 2.18460 -0.15350 -0.35207 0.05664 0.03347 -0.01350 647.58446 -271.75906 -81.99599 0.01269 0.00000 0.00000 0.00000 + C 5.01722 -0.07904 -0.46413 0.03280 -0.05336 0.01036 -406.43260 1041.18110 -475.36864 -0.00300 0.00000 0.00000 0.00000 + C 2.92230 1.12126 -0.37735 -0.02607 -0.01880 -0.00172 -789.49525 -452.66371 -211.84934 -0.01122 0.00000 0.00000 0.00000 + C 4.32779 1.10882 -0.39168 0.00645 0.02980 -0.00439 742.38967 143.21447 414.93793 0.01206 0.00000 0.00000 0.00000 + C 6.33592 0.15890 10.64909 0.00596 -0.01904 -0.02955 135.35506 -301.37049 988.13226 -0.01316 0.00000 0.00000 0.00000 + C 0.61133 0.11256 10.19584 0.00431 0.00423 0.02154 328.68957 695.64469 -290.73750 -0.01783 0.00000 0.00000 0.00000 + C 7.05207 1.39209 10.53640 -0.02634 -0.02693 -0.01505 -17.53836 -593.35487 -111.51547 0.01482 0.00000 0.00000 0.00000 + C -0.11264 1.34772 10.24859 0.04653 0.00153 0.00873 -67.19159 -212.59315 -177.03591 0.00619 0.00000 0.00000 0.00000 + C 2.21108 2.33559 -0.41265 -0.01399 0.00297 -0.00918 -229.14683 -212.06716 -342.16963 -0.00808 0.00000 0.00000 0.00000 + C 5.07543 2.34831 -0.36997 -0.04192 -0.00507 -0.00945 -285.12170 -23.34203 213.06748 -0.00019 0.00000 0.00000 0.00000 + C 2.91844 3.58054 -0.45470 0.00149 -0.03307 0.01538 -550.29685 1071.39580 472.38333 0.00654 0.00000 0.00000 0.00000 + C 4.33740 3.55721 -0.44460 0.00669 0.02868 0.00541 214.80585 -47.61833 384.92773 -0.00919 0.00000 0.00000 0.00000 + C 6.32353 2.58220 10.50497 0.00342 0.02938 0.00949 109.95048 385.27420 -640.54637 0.00426 0.00000 0.00000 0.00000 + C 0.63258 2.57470 10.21688 -0.01092 0.00252 0.00363 1003.63992 -165.10670 123.28883 -0.00500 0.00000 0.00000 0.00000 + C 7.03209 3.83812 10.46327 -0.02478 -0.01043 0.00798 -22.84769 94.91389 -41.93633 0.00218 0.00000 0.00000 0.00000 + C -0.11306 3.78874 10.27934 0.04074 0.02122 -0.00050 80.86086 410.01618 486.04958 0.01299 0.00000 0.00000 0.00000 +32 +time= 558.000 (fs) Energy= -186.53643 (Hartree) Temperature= 318.779 (Given Temp.= 647.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.47098 -0.09505 -0.44000 -0.02493 -0.04124 0.00354 -331.83279 281.72735 46.64703 -0.00047 0.00000 0.00000 0.00000 + C 0.82538 -0.19015 -0.35969 -0.06084 0.02659 -0.00744 -242.18505 -306.57773 194.05929 -0.00532 0.00000 0.00000 0.00000 + C 7.15701 1.08557 -0.52083 0.03357 0.03652 0.02666 -246.18712 -394.22605 -947.26956 -0.00074 0.00000 0.00000 0.00000 + C 0.09173 1.06981 -0.45993 -0.01849 -0.02105 0.00007 -198.89220 -142.37563 -602.13020 -0.01465 0.00000 0.00000 0.00000 + C 2.05522 0.15277 10.35385 -0.01755 0.00258 -0.01621 345.69829 -210.11354 325.96084 -0.00209 0.00000 0.00000 0.00000 + C 4.93606 0.09060 10.53521 -0.04900 0.02992 0.01215 764.40382 -286.10300 -191.85101 -0.00065 0.00000 0.00000 0.00000 + C 2.78023 1.38001 10.31914 -0.03537 -0.00022 0.00648 -700.65659 100.13508 716.41452 0.01123 0.00000 0.00000 0.00000 + C 4.14834 1.33044 10.45943 0.07553 0.00898 0.01057 -377.78735 337.25007 -860.71097 -0.00144 0.00000 0.00000 0.00000 + C 6.45515 2.35957 -0.37247 0.02538 -0.03504 -0.01260 -407.86241 863.06872 131.24363 0.00888 0.00000 0.00000 0.00000 + C 0.75014 2.30399 -0.48724 0.04419 -0.01210 0.02136 -111.32511 -871.67326 -32.44751 0.01245 0.00000 0.00000 0.00000 + C 7.18057 3.54815 -0.32255 -0.01140 0.03287 -0.01750 -467.33184 -1053.05191 556.50567 -0.00935 0.00000 0.00000 0.00000 + C 0.07084 3.50666 -0.35659 0.00012 0.03021 -0.00896 16.58656 258.83705 -217.48737 0.00801 0.00000 0.00000 0.00000 + C 2.05400 2.62367 10.26895 0.00917 -0.00986 0.01147 254.18597 -75.49706 -1159.60875 -0.00957 0.00000 0.00000 0.00000 + C 4.92415 2.57091 10.54809 -0.04884 -0.00748 -0.00844 42.38592 279.98428 303.48373 -0.00723 0.00000 0.00000 0.00000 + C 2.75921 3.85882 10.47134 -0.00541 -0.02358 -0.02347 166.03673 -246.00630 754.01151 0.00338 0.00000 0.00000 0.00000 + C 4.17335 3.80315 10.52896 0.03495 -0.00080 0.00240 340.06867 -54.75569 271.73373 0.00260 0.00000 0.00000 0.00000 + C 2.19348 -0.15485 -0.35346 0.03586 0.03928 -0.01200 887.22575 -134.85295 -138.59074 0.01800 0.00000 0.00000 0.00000 + C 5.01449 -0.07077 -0.46849 0.03799 -0.06331 0.01243 -273.25823 827.25013 -435.76542 -0.00006 0.00000 0.00000 0.00000 + C 2.91327 1.11593 -0.37956 -0.00970 -0.01139 -0.00129 -903.31494 -533.90436 -220.49562 -0.01379 0.00000 0.00000 0.00000 + C 4.33554 1.11150 -0.38768 -0.01237 0.03128 -0.00575 774.49034 267.89575 399.71561 0.01184 0.00000 0.00000 0.00000 + C 6.33753 0.15507 10.65781 0.00631 -0.01624 -0.03205 161.06385 -382.55136 872.61792 -0.00947 0.00000 0.00000 0.00000 + C 0.61482 0.11974 10.19381 0.00344 -0.00435 0.02306 348.91945 718.19460 -203.42888 -0.01466 0.00000 0.00000 0.00000 + C 7.05080 1.38500 10.53466 -0.02460 -0.01706 -0.01494 -126.97162 -709.36412 -174.76703 0.01116 0.00000 0.00000 0.00000 + C -0.11139 1.34564 10.24717 0.04622 0.00651 0.00890 125.37111 -207.78628 -142.09256 0.00703 0.00000 0.00000 0.00000 + C 2.20819 2.33357 -0.41647 -0.01411 0.00435 -0.00759 -288.85751 -201.26962 -382.72534 -0.01000 0.00000 0.00000 0.00000 + C 5.07082 2.34786 -0.36822 -0.03728 -0.00008 -0.00865 -461.10742 -44.53140 175.39748 0.00131 0.00000 0.00000 0.00000 + C 2.91296 3.58996 -0.44930 0.01367 -0.04974 0.01341 -548.04814 941.86393 539.61159 0.00707 0.00000 0.00000 0.00000 + C 4.33984 3.55792 -0.44050 -0.00182 0.03281 0.00442 244.08422 71.03975 410.14211 -0.01319 0.00000 0.00000 0.00000 + C 6.32478 2.58730 10.49892 0.00381 0.01924 0.01104 124.93151 509.93290 -605.75201 0.00251 0.00000 0.00000 0.00000 + C 0.64224 2.57314 10.21827 -0.02288 0.00731 0.00249 965.52065 -155.81856 139.25134 -0.00579 0.00000 0.00000 0.00000 + C 7.03083 3.83864 10.46318 -0.01816 -0.01160 0.00849 -125.81922 52.29513 -9.12443 0.00466 0.00000 0.00000 0.00000 + C -0.11056 3.79375 10.28421 0.04252 0.01666 -0.00214 250.46469 500.98410 487.45141 0.00833 0.00000 0.00000 0.00000 +32 +time= 559.000 (fs) Energy= -186.53427 (Hartree) Temperature= 309.823 (Given Temp.= 646.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46659 -0.09392 -0.43938 -0.02133 -0.04355 0.00297 -438.87141 113.25276 61.85130 -0.00065 0.00000 0.00000 0.00000 + C 0.82041 -0.19214 -0.35804 -0.04930 0.02832 -0.00922 -497.54742 -199.24410 165.15007 -0.00851 0.00000 0.00000 0.00000 + C 7.15592 1.08311 -0.52929 0.03079 0.03999 0.02850 -109.20711 -246.54021 -846.26002 -0.00358 0.00000 0.00000 0.00000 + C 0.08895 1.06750 -0.46601 -0.01843 -0.02397 0.00126 -277.78968 -231.34929 -608.05139 -0.01134 0.00000 0.00000 0.00000 + C 2.05798 0.15075 10.35647 -0.01887 0.00298 -0.01537 276.35722 -201.57644 261.97749 -0.00167 0.00000 0.00000 0.00000 + C 4.94175 0.08895 10.53378 -0.05508 0.03313 0.01243 568.66612 -164.70559 -143.31628 -0.00162 0.00000 0.00000 0.00000 + C 2.77168 1.38101 10.32665 -0.02247 -0.00317 0.00335 -854.89838 100.26328 750.74889 0.01270 0.00000 0.00000 0.00000 + C 4.14766 1.33422 10.45117 0.07366 0.00520 0.01364 -67.81263 378.04660 -825.68143 -0.00633 0.00000 0.00000 0.00000 + C 6.45208 2.36684 -0.37167 0.02209 -0.04969 -0.01398 -306.60611 726.37198 80.25951 0.01043 0.00000 0.00000 0.00000 + C 0.75085 2.29468 -0.48668 0.04063 0.00111 0.02013 71.17116 -930.98333 56.01157 0.01330 0.00000 0.00000 0.00000 + C 7.17537 3.53887 -0.31766 -0.00470 0.04824 -0.01887 -519.52064 -927.33452 489.52547 -0.00781 0.00000 0.00000 0.00000 + C 0.07101 3.51053 -0.35916 -0.00150 0.01810 -0.00790 17.27408 387.05856 -256.98014 0.00538 0.00000 0.00000 0.00000 + C 2.05695 2.62250 10.25771 0.00898 -0.00786 0.01627 294.94230 -117.24603 -1123.93226 -0.00598 0.00000 0.00000 0.00000 + C 4.92255 2.57343 10.55080 -0.04458 -0.00961 -0.01068 -160.15051 251.78498 271.54537 -0.00434 0.00000 0.00000 0.00000 + C 2.76067 3.85535 10.47799 -0.00305 -0.02058 -0.02604 145.27715 -346.55744 664.29911 -0.00067 0.00000 0.00000 0.00000 + C 4.17824 3.80256 10.53180 0.03001 0.00144 0.00271 488.84273 -58.63552 284.54798 0.00478 0.00000 0.00000 0.00000 + C 2.20393 -0.15458 -0.35536 0.01165 0.04258 -0.01037 1045.43533 26.98223 -189.88671 0.02221 0.00000 0.00000 0.00000 + C 5.01331 -0.06504 -0.47238 0.04048 -0.06867 0.01440 -118.20104 572.70438 -388.61653 0.00264 0.00000 0.00000 0.00000 + C 2.90374 1.11006 -0.38184 0.00698 -0.00255 -0.00094 -952.96141 -586.75087 -228.11502 -0.01522 0.00000 0.00000 0.00000 + C 4.34285 1.11550 -0.38388 -0.02925 0.02907 -0.00719 731.09436 400.68523 379.96706 0.01083 0.00000 0.00000 0.00000 + C 6.33942 0.15053 10.66530 0.00501 -0.01283 -0.03411 188.96130 -453.98195 748.44451 -0.00553 0.00000 0.00000 0.00000 + C 0.61849 0.12682 10.19271 0.00310 -0.01260 0.02418 366.82135 707.56627 -109.70404 -0.01052 0.00000 0.00000 0.00000 + C 7.04850 1.37712 10.53227 -0.02046 -0.00648 -0.01513 -230.50888 -787.58473 -238.64122 0.00693 0.00000 0.00000 0.00000 + C -0.10820 1.34381 10.24611 0.04248 0.01148 0.00946 318.74258 -182.87581 -106.54582 0.00747 0.00000 0.00000 0.00000 + C 2.20469 2.33172 -0.42066 -0.01349 0.00486 -0.00564 -350.47609 -185.25172 -418.19699 -0.01143 0.00000 0.00000 0.00000 + C 5.06462 2.34741 -0.36681 -0.02979 0.00534 -0.00782 -620.80481 -45.31238 141.26867 0.00262 0.00000 0.00000 0.00000 + C 2.90800 3.59741 -0.44330 0.02494 -0.06367 0.01125 -496.91651 744.89165 600.93641 0.00731 0.00000 0.00000 0.00000 + C 4.34223 3.56000 -0.43617 -0.00986 0.03453 0.00350 239.04970 208.14866 432.78553 -0.01616 0.00000 0.00000 0.00000 + C 6.32620 2.59325 10.49326 0.00263 0.00766 0.01250 142.04967 595.16794 -566.11456 0.00068 0.00000 0.00000 0.00000 + C 0.65104 2.57187 10.21978 -0.03310 0.01197 0.00141 880.43693 -127.05128 151.04697 -0.00622 0.00000 0.00000 0.00000 + C 7.02880 3.83869 10.46344 -0.00926 -0.01222 0.00856 -202.60717 4.63593 26.08460 0.00709 0.00000 0.00000 0.00000 + C -0.10626 3.79950 10.28905 0.04112 0.01161 -0.00342 429.75783 575.42077 483.59188 0.00321 0.00000 0.00000 0.00000 +32 +time= 560.000 (fs) Energy= -186.53253 (Hartree) Temperature= 305.200 (Given Temp.= 646.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46126 -0.09459 -0.43863 -0.01543 -0.04241 0.00222 -533.62642 -66.51225 75.07539 -0.00085 0.00000 0.00000 0.00000 + C 0.81331 -0.19298 -0.35675 -0.03543 0.02922 -0.01097 -709.55497 -84.08329 129.05960 -0.01106 0.00000 0.00000 0.00000 + C 7.15609 1.08227 -0.53668 0.02553 0.03957 0.03006 17.48080 -83.45902 -739.13116 -0.00666 0.00000 0.00000 0.00000 + C 0.08536 1.06416 -0.47212 -0.01735 -0.02431 0.00258 -358.29553 -334.28983 -611.07387 -0.00739 0.00000 0.00000 0.00000 + C 2.06000 0.14883 10.35849 -0.01892 0.00262 -0.01424 201.56095 -191.94478 201.57864 -0.00091 0.00000 0.00000 0.00000 + C 4.94522 0.08866 10.53284 -0.05721 0.03499 0.01269 347.13119 -29.03880 -93.49713 -0.00247 0.00000 0.00000 0.00000 + C 2.76208 1.38189 10.33440 -0.00668 -0.00638 0.00039 -960.08250 88.39256 774.94223 0.01322 0.00000 0.00000 0.00000 + C 4.15004 1.33826 10.44337 0.06606 0.00144 0.01635 237.88094 404.83899 -780.12997 -0.01106 0.00000 0.00000 0.00000 + C 6.44989 2.37213 -0.37144 0.01713 -0.06153 -0.01509 -218.81794 529.40453 23.18594 0.01147 0.00000 0.00000 0.00000 + C 0.75326 2.28529 -0.48528 0.03473 0.01404 0.01858 241.25076 -939.04493 140.59344 0.01320 0.00000 0.00000 0.00000 + C 7.16991 3.53148 -0.31348 0.00216 0.06069 -0.02009 -546.14095 -739.16298 417.66433 -0.00573 0.00000 0.00000 0.00000 + C 0.07113 3.51520 -0.36209 -0.00323 0.00534 -0.00667 11.26613 467.64749 -293.34872 0.00269 0.00000 0.00000 0.00000 + C 2.06031 2.62098 10.24699 0.00781 -0.00577 0.02063 336.34619 -151.59795 -1071.49729 -0.00203 0.00000 0.00000 0.00000 + C 4.91907 2.57558 10.55311 -0.03674 -0.01105 -0.01263 -347.91477 215.19309 230.79824 -0.00099 0.00000 0.00000 0.00000 + C 2.76201 3.85099 10.48364 -0.00004 -0.01654 -0.02830 134.54662 -436.94396 564.95968 -0.00505 0.00000 0.00000 0.00000 + C 4.18444 3.80203 10.53480 0.02200 0.00400 0.00282 620.40732 -53.46763 299.72914 0.00676 0.00000 0.00000 0.00000 + C 2.21501 -0.15254 -0.35771 -0.01299 0.04201 -0.00874 1108.13612 204.57863 -235.60925 0.02518 0.00000 0.00000 0.00000 + C 5.01380 -0.06209 -0.47572 0.03967 -0.06882 0.01630 48.67824 294.61311 -333.95588 0.00484 0.00000 0.00000 0.00000 + C 2.89437 1.10400 -0.38419 0.02295 0.00745 -0.00063 -936.88816 -605.39112 -235.08861 -0.01530 0.00000 0.00000 0.00000 + C 4.34904 1.12077 -0.38033 -0.04290 0.02279 -0.00879 619.28943 527.13903 355.23755 0.00896 0.00000 0.00000 0.00000 + C 6.34154 0.14540 10.67146 0.00206 -0.00889 -0.03576 212.39066 -513.58979 616.65011 -0.00161 0.00000 0.00000 0.00000 + C 0.62234 0.13347 10.19261 0.00321 -0.02006 0.02482 384.69563 664.74278 -10.51795 -0.00559 0.00000 0.00000 0.00000 + C 7.04531 1.36887 10.52922 -0.01427 0.00414 -0.01553 -318.83244 -825.31196 -304.86120 0.00246 0.00000 0.00000 0.00000 + C -0.10320 1.34244 10.24542 0.03577 0.01615 0.01030 499.91460 -137.61573 -68.57408 0.00743 0.00000 0.00000 0.00000 + C 2.20057 2.33005 -0.42513 -0.01175 0.00464 -0.00341 -411.40586 -167.57113 -447.35254 -0.01228 0.00000 0.00000 0.00000 + C 5.05708 2.34717 -0.36570 -0.02018 0.01088 -0.00704 -753.26625 -23.71725 110.65731 0.00388 0.00000 0.00000 0.00000 + C 2.90400 3.60231 -0.43674 0.03376 -0.07323 0.00907 -399.85617 489.95941 655.96891 0.00692 0.00000 0.00000 0.00000 + C 4.34424 3.56355 -0.43164 -0.01684 0.03366 0.00269 201.26823 354.71613 453.25215 -0.01787 0.00000 0.00000 0.00000 + C 6.32775 2.59960 10.48804 0.00004 -0.00470 0.01383 154.94791 635.11494 -521.74122 -0.00116 0.00000 0.00000 0.00000 + C 0.65859 2.57108 10.22137 -0.04090 0.01624 0.00038 754.62896 -78.97890 158.99674 -0.00634 0.00000 0.00000 0.00000 + C 7.02636 3.83823 10.46406 0.00120 -0.01224 0.00826 -243.89697 -46.18897 62.08022 0.00936 0.00000 0.00000 0.00000 + C -0.10019 3.80582 10.29381 0.03677 0.00614 -0.00436 606.75826 631.56960 475.94923 -0.00203 0.00000 0.00000 0.00000 +32 +time= 561.000 (fs) Energy= -186.53122 (Hartree) Temperature= 305.410 (Given Temp.= 646.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.45519 -0.09703 -0.43777 -0.00741 -0.03822 0.00131 -607.01141 -244.48962 85.64764 -0.00084 0.00000 0.00000 0.00000 + C 0.80462 -0.19262 -0.35589 -0.02071 0.02907 -0.01268 -869.28745 36.30585 85.55004 -0.01263 0.00000 0.00000 0.00000 + C 7.15733 1.08307 -0.54295 0.01810 0.03566 0.03133 124.21739 80.12412 -626.26284 -0.00973 0.00000 0.00000 0.00000 + C 0.08100 1.05974 -0.47822 -0.01501 -0.02170 0.00395 -436.69077 -441.32370 -610.62710 -0.00313 0.00000 0.00000 0.00000 + C 2.06126 0.14699 10.35994 -0.01778 0.00170 -0.01288 126.07259 -184.29871 145.64346 0.00005 0.00000 0.00000 0.00000 + C 4.94636 0.08982 10.53242 -0.05542 0.03547 0.01295 114.48213 116.36786 -42.13668 -0.00324 0.00000 0.00000 0.00000 + C 2.75204 1.38252 10.34230 0.01045 -0.00961 -0.00252 -1004.17881 63.26936 789.72026 0.01293 0.00000 0.00000 0.00000 + C 4.15522 1.34244 10.43612 0.05396 -0.00237 0.01878 517.34579 417.70279 -725.14210 -0.01533 0.00000 0.00000 0.00000 + C 6.44838 2.37495 -0.37183 0.01166 -0.06933 -0.01583 -151.09535 281.82149 -39.29294 0.01176 0.00000 0.00000 0.00000 + C 0.75716 2.27633 -0.48307 0.02665 0.02553 0.01668 390.13282 -896.39438 220.47960 0.01222 0.00000 0.00000 0.00000 + C 7.16445 3.52649 -0.31007 0.00833 0.06893 -0.02117 -546.39595 -498.62085 340.99474 -0.00353 0.00000 0.00000 0.00000 + C 0.07111 3.52018 -0.36535 -0.00504 -0.00694 -0.00528 -2.00600 497.83185 -326.10468 0.00010 0.00000 0.00000 0.00000 + C 2.06406 2.61920 10.23696 0.00556 -0.00367 0.02451 374.61382 -178.22347 -1003.58927 0.00198 0.00000 0.00000 0.00000 + C 4.91400 2.57731 10.55493 -0.02583 -0.01172 -0.01424 -506.98552 172.75788 182.08930 0.00265 0.00000 0.00000 0.00000 + C 2.76338 3.84585 10.48820 0.00333 -0.01168 -0.03021 136.67906 -513.31580 456.56571 -0.00945 0.00000 0.00000 0.00000 + C 4.19167 3.80165 10.53797 0.01159 0.00679 0.00269 722.64072 -37.71428 316.58256 0.00847 0.00000 0.00000 0.00000 + C 2.22574 -0.14871 -0.36047 -0.03547 0.03644 -0.00719 1072.72670 383.18974 -275.98738 0.02678 0.00000 0.00000 0.00000 + C 5.01595 -0.06197 -0.47843 0.03529 -0.06363 0.01815 214.90033 12.63353 -271.59578 0.00641 0.00000 0.00000 0.00000 + C 2.88580 1.09816 -0.38661 0.03731 0.01825 -0.00043 -857.07066 -584.59958 -241.65534 -0.01393 0.00000 0.00000 0.00000 + C 4.35355 1.12709 -0.37708 -0.05263 0.01275 -0.01050 450.92159 631.07305 324.65318 0.00629 0.00000 0.00000 0.00000 + C 6.34379 0.13980 10.67624 -0.00223 -0.00449 -0.03703 224.57067 -559.36474 478.03276 0.00202 0.00000 0.00000 0.00000 + C 0.62638 0.13939 10.19354 0.00364 -0.02629 0.02503 404.60827 592.32678 92.84002 -0.00017 0.00000 0.00000 0.00000 + C 7.04147 1.36065 10.52547 -0.00663 0.01416 -0.01594 -383.73624 -822.02538 -374.72752 -0.00195 0.00000 0.00000 0.00000 + C -0.09663 1.34171 10.24516 0.02667 0.02023 0.01128 657.51310 -72.61012 -26.75668 0.00686 0.00000 0.00000 0.00000 + C 2.19590 2.32853 -0.42982 -0.00864 0.00388 -0.00095 -467.34224 -151.07892 -469.10695 -0.01241 0.00000 0.00000 0.00000 + C 5.04858 2.34738 -0.36487 -0.00928 0.01611 -0.00635 -850.15422 21.23980 83.22441 0.00524 0.00000 0.00000 0.00000 + C 2.90134 3.60424 -0.42969 0.03895 -0.07696 0.00693 -265.87327 192.89435 704.94049 0.00561 0.00000 0.00000 0.00000 + C 4.34559 3.56856 -0.42692 -0.02227 0.03014 0.00206 134.45345 501.04696 472.16856 -0.01818 0.00000 0.00000 0.00000 + C 6.32932 2.60587 10.48331 -0.00355 -0.01704 0.01497 157.74384 626.24585 -472.87958 -0.00295 0.00000 0.00000 0.00000 + C 0.66456 2.57095 10.22300 -0.04578 0.01996 -0.00056 596.85956 -12.62301 163.29350 -0.00622 0.00000 0.00000 0.00000 + C 7.02393 3.83725 10.46503 0.01227 -0.01168 0.00767 -243.00127 -98.01462 97.58804 0.01134 0.00000 0.00000 0.00000 + C -0.09249 3.81250 10.29846 0.02990 0.00033 -0.00501 770.34732 667.86592 465.85056 -0.00700 0.00000 0.00000 0.00000 +32 +time= 562.000 (fs) Energy= -186.53026 (Hartree) Temperature= 310.391 (Given Temp.= 645.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.44869 -0.10112 -0.43685 0.00228 -0.03164 0.00026 -650.25445 -409.08383 92.90860 -0.00042 0.00000 0.00000 0.00000 + C 0.79488 -0.19103 -0.35555 -0.00626 0.02762 -0.01427 -973.37284 158.44749 34.37195 -0.01305 0.00000 0.00000 0.00000 + C 7.15936 1.08538 -0.54803 0.00899 0.02895 0.03214 202.34965 230.65398 -508.02117 -0.01247 0.00000 0.00000 0.00000 + C 0.07592 1.05433 -0.48429 -0.01145 -0.01603 0.00537 -508.22037 -540.89978 -606.43579 0.00114 0.00000 0.00000 0.00000 + C 2.06180 0.14518 10.36089 -0.01535 0.00031 -0.01126 54.39146 -180.95868 94.84026 0.00105 0.00000 0.00000 0.00000 + C 4.94521 0.09249 10.53254 -0.05004 0.03445 0.01320 -114.66129 266.83939 11.16729 -0.00391 0.00000 0.00000 0.00000 + C 2.74223 1.38277 10.35025 0.02736 -0.01256 -0.00538 -980.85385 24.41171 795.26438 0.01197 0.00000 0.00000 0.00000 + C 4.16275 1.34660 10.42950 0.03875 -0.00624 0.02096 753.17590 416.26005 -661.34365 -0.01882 0.00000 0.00000 0.00000 + C 6.44733 2.37493 -0.37289 0.00681 -0.07192 -0.01608 -105.43786 -2.02398 -106.12607 0.01115 0.00000 0.00000 0.00000 + C 0.76226 2.26825 -0.48013 0.01653 0.03469 0.01444 509.33197 -807.92558 294.68470 0.01049 0.00000 0.00000 0.00000 + C 7.15922 3.52429 -0.30748 0.01299 0.07178 -0.02218 -522.68717 -220.84042 259.54008 -0.00163 0.00000 0.00000 0.00000 + C 0.07088 3.52497 -0.36890 -0.00675 -0.01780 -0.00371 -23.07354 478.91795 -354.69617 -0.00230 0.00000 0.00000 0.00000 + C 2.06811 2.61723 10.22774 0.00226 -0.00182 0.02791 405.42978 -197.18001 -921.47336 0.00574 0.00000 0.00000 0.00000 + C 4.90775 2.57858 10.55620 -0.01270 -0.01151 -0.01545 -625.10706 127.31056 126.36188 0.00640 0.00000 0.00000 0.00000 + C 2.76491 3.84013 10.49160 0.00668 -0.00623 -0.03168 153.34736 -572.51116 339.71647 -0.01355 0.00000 0.00000 0.00000 + C 4.19952 3.80155 10.54131 -0.00040 0.00958 0.00234 785.67656 -10.14846 334.30596 0.00981 0.00000 0.00000 0.00000 + C 2.23520 -0.14327 -0.36359 -0.05380 0.02551 -0.00573 946.31738 543.11594 -311.55674 0.02684 0.00000 0.00000 0.00000 + C 5.01961 -0.06449 -0.48045 0.02760 -0.05366 0.01991 366.62618 -252.86014 -201.21740 0.00731 0.00000 0.00000 0.00000 + C 2.87862 1.09296 -0.38909 0.04933 0.02903 -0.00036 -718.60860 -520.23027 -248.29278 -0.01119 0.00000 0.00000 0.00000 + C 4.35595 1.13406 -0.37421 -0.05820 0.00010 -0.01229 240.24021 697.09571 287.44027 0.00293 0.00000 0.00000 0.00000 + C 6.34599 0.13391 10.67958 -0.00739 0.00026 -0.03793 219.78848 -589.47002 333.13113 0.00510 0.00000 0.00000 0.00000 + C 0.63066 0.14433 10.19553 0.00419 -0.03074 0.02478 428.02124 494.53228 199.30561 0.00542 0.00000 0.00000 0.00000 + C 7.03728 1.35285 10.52099 0.00177 0.02308 -0.01619 -419.19811 -779.53169 -448.82997 -0.00601 0.00000 0.00000 0.00000 + C -0.08880 1.34181 10.24535 0.01607 0.02334 0.01228 782.23715 10.37905 19.86876 0.00575 0.00000 0.00000 0.00000 + C 2.19077 2.32716 -0.43465 -0.00394 0.00283 0.00170 -512.89695 -137.92715 -482.50247 -0.01172 0.00000 0.00000 0.00000 + C 5.03952 2.34827 -0.36428 0.00197 0.02047 -0.00574 -906.13278 88.92941 58.44008 0.00671 0.00000 0.00000 0.00000 + C 2.90025 3.60299 -0.42220 0.03973 -0.07402 0.00489 -108.60285 -124.61499 748.21627 0.00325 0.00000 0.00000 0.00000 + C 4.34603 3.57493 -0.42201 -0.02594 0.02404 0.00155 44.15286 637.07854 490.38415 -0.01706 0.00000 0.00000 0.00000 + C 6.33079 2.61154 10.47911 -0.00759 -0.02860 0.01591 146.10354 567.75463 -419.86250 -0.00464 0.00000 0.00000 0.00000 + C 0.66873 2.57166 10.22465 -0.04746 0.02290 -0.00145 417.73413 70.47610 164.34129 -0.00589 0.00000 0.00000 0.00000 + C 7.02197 3.83576 10.46635 0.02292 -0.01058 0.00692 -196.65398 -148.77504 131.63864 0.01291 0.00000 0.00000 0.00000 + C -0.08338 3.81933 10.30301 0.02112 -0.00563 -0.00537 910.83784 682.77843 454.43030 -0.01133 0.00000 0.00000 0.00000 +32 +time= 563.000 (fs) Energy= -186.52946 (Hartree) Temperature= 319.419 (Given Temp.= 645.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.44212 -0.10663 -0.43588 0.01293 -0.02334 -0.00083 -656.04573 -551.05288 96.23278 0.00054 0.00000 0.00000 0.00000 + C 0.78466 -0.18826 -0.35579 0.00714 0.02460 -0.01568 -1022.46801 277.73367 -24.43661 -0.01231 0.00000 0.00000 0.00000 + C 7.16180 1.08895 -0.55188 -0.00106 0.02024 0.03256 244.70911 357.17059 -385.47054 -0.01456 0.00000 0.00000 0.00000 + C 0.07023 1.04813 -0.49027 -0.00677 -0.00752 0.00681 -568.10078 -620.67169 -598.17587 0.00521 0.00000 0.00000 0.00000 + C 2.06171 0.14334 10.36139 -0.01168 -0.00136 -0.00946 -8.55112 -183.90982 50.03146 0.00201 0.00000 0.00000 0.00000 + C 4.94195 0.09666 10.53320 -0.04157 0.03184 0.01339 -326.68989 417.25166 66.70407 -0.00441 0.00000 0.00000 0.00000 + C 2.73334 1.38249 10.35817 0.04259 -0.01499 -0.00823 -889.52028 -27.55092 791.54781 0.01047 0.00000 0.00000 0.00000 + C 4.17208 1.35060 10.42361 0.02173 -0.01005 0.02291 932.97864 399.95247 -589.14747 -0.02126 0.00000 0.00000 0.00000 + C 6.44653 2.37190 -0.37465 0.00322 -0.06861 -0.01575 -79.45326 -302.92276 -175.84121 0.00960 0.00000 0.00000 0.00000 + C 0.76816 2.26143 -0.47651 0.00465 0.04113 0.01187 590.45146 -681.83045 362.08990 0.00815 0.00000 0.00000 0.00000 + C 7.15441 3.52503 -0.30575 0.01580 0.06857 -0.02312 -480.64854 74.22320 172.94346 -0.00034 0.00000 0.00000 0.00000 + C 0.07036 3.52913 -0.37268 -0.00818 -0.02645 -0.00194 -51.84472 415.71722 -378.48273 -0.00445 0.00000 0.00000 0.00000 + C 2.07236 2.61513 10.21948 -0.00181 -0.00031 0.03080 424.39657 -209.43881 -826.33951 0.00891 0.00000 0.00000 0.00000 + C 4.90082 2.57940 10.55684 0.00167 -0.01025 -0.01625 -692.95502 82.16956 64.76132 0.01006 0.00000 0.00000 0.00000 + C 2.76676 3.83401 10.49375 0.00960 -0.00044 -0.03272 184.88212 -612.05912 215.23302 -0.01705 0.00000 0.00000 0.00000 + C 4.20755 3.80185 10.54483 -0.01307 0.01218 0.00179 802.49550 29.68039 352.03275 0.01068 0.00000 0.00000 0.00000 + C 2.24264 -0.13665 -0.36702 -0.06702 0.01014 -0.00435 743.51671 662.60078 -342.79175 0.02525 0.00000 0.00000 0.00000 + C 5.02452 -0.06933 -0.48167 0.01715 -0.04007 0.02143 490.71804 -483.26421 -122.59774 0.00763 0.00000 0.00000 0.00000 + C 2.87332 1.08885 -0.39165 0.05831 0.03869 -0.00038 -529.15766 -411.04746 -255.57999 -0.00731 0.00000 0.00000 0.00000 + C 4.35598 1.14120 -0.37178 -0.05967 -0.01345 -0.01404 2.41169 713.93368 242.84484 -0.00087 0.00000 0.00000 0.00000 + C 6.34793 0.12789 10.68140 -0.01275 0.00525 -0.03853 194.04199 -602.23633 182.38793 0.00747 0.00000 0.00000 0.00000 + C 0.63522 0.14811 10.19861 0.00457 -0.03299 0.02410 455.62203 377.59873 307.73242 0.01082 0.00000 0.00000 0.00000 + C 7.03306 1.34584 10.51572 0.01008 0.03035 -0.01619 -421.67985 -701.31699 -527.06645 -0.00950 0.00000 0.00000 0.00000 + C -0.08013 1.34290 10.24607 0.00479 0.02513 0.01314 867.86279 108.26468 71.76558 0.00414 0.00000 0.00000 0.00000 + C 2.18536 2.32586 -0.43951 0.00229 0.00170 0.00439 -541.46124 -129.31028 -486.69648 -0.01017 0.00000 0.00000 0.00000 + C 5.03033 2.35004 -0.36393 0.01269 0.02321 -0.00523 -919.21501 176.64139 35.87653 0.00815 0.00000 0.00000 0.00000 + C 2.90080 3.59862 -0.41434 0.03607 -0.06448 0.00290 55.03090 -437.17747 786.36601 -0.00001 0.00000 0.00000 0.00000 + C 4.34539 3.58245 -0.41693 -0.02763 0.01563 0.00124 -63.31568 752.63904 508.48493 -0.01453 0.00000 0.00000 0.00000 + C 6.33196 2.61616 10.47548 -0.01137 -0.03853 0.01652 117.79361 461.48039 -363.12611 -0.00619 0.00000 0.00000 0.00000 + C 0.67102 2.57334 10.22627 -0.04582 0.02489 -0.00227 229.01400 167.94573 162.21897 -0.00534 0.00000 0.00000 0.00000 + C 7.02091 3.83379 10.46799 0.03212 -0.00913 0.00608 -105.43202 -196.52982 163.75256 0.01389 0.00000 0.00000 0.00000 + C -0.07317 3.82608 10.30744 0.01095 -0.01157 -0.00550 1020.61365 675.31583 442.74613 -0.01472 0.00000 0.00000 0.00000 +32 +time= 564.000 (fs) Energy= -186.52856 (Hartree) Temperature= 331.163 (Given Temp.= 645.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.43593 -0.11327 -0.43493 0.02363 -0.01401 -0.00194 -619.40542 -663.60343 95.38341 0.00204 0.00000 0.00000 0.00000 + C 0.77446 -0.18437 -0.35670 0.01908 0.01978 -0.01684 -1019.88313 388.22300 -90.71040 -0.01054 0.00000 0.00000 0.00000 + C 7.16427 1.09347 -0.55447 -0.01115 0.01029 0.03245 246.81089 451.52874 -259.27159 -0.01578 0.00000 0.00000 0.00000 + C 0.06412 1.04144 -0.49612 -0.00131 0.00319 0.00823 -611.66670 -668.78018 -585.57800 0.00890 0.00000 0.00000 0.00000 + C 2.06114 0.14139 10.36151 -0.00683 -0.00309 -0.00753 -57.69676 -194.52309 11.81084 0.00288 0.00000 0.00000 0.00000 + C 4.93685 0.10228 10.53445 -0.03072 0.02743 0.01347 -509.60022 561.81078 124.67338 -0.00463 0.00000 0.00000 0.00000 + C 2.72599 1.38158 10.36595 0.05510 -0.01659 -0.01102 -734.87474 -91.08631 778.32427 0.00851 0.00000 0.00000 0.00000 + C 4.18257 1.35429 10.41852 0.00402 -0.01352 0.02449 1048.96596 368.53339 -508.83709 -0.02245 0.00000 0.00000 0.00000 + C 6.44585 2.36591 -0.37711 0.00102 -0.05936 -0.01479 -68.08701 -598.50787 -246.47815 0.00722 0.00000 0.00000 0.00000 + C 0.77442 2.25616 -0.47229 -0.00842 0.04478 0.00904 625.71170 -527.72466 421.57928 0.00537 0.00000 0.00000 0.00000 + C 7.15014 3.52866 -0.30494 0.01684 0.05921 -0.02402 -427.31989 363.49424 80.75825 0.00024 0.00000 0.00000 0.00000 + C 0.06948 3.53229 -0.37665 -0.00913 -0.03227 -0.00010 -87.48662 316.00868 -396.68013 -0.00637 0.00000 0.00000 0.00000 + C 2.07664 2.61297 10.21228 -0.00622 0.00065 0.03322 428.18460 -216.32877 -719.31897 0.01124 0.00000 0.00000 0.00000 + C 4.89377 2.57982 10.55683 0.01623 -0.00788 -0.01659 -704.48627 41.42552 -1.50998 0.01340 0.00000 0.00000 0.00000 + C 2.76906 3.82770 10.49459 0.01184 0.00535 -0.03330 230.06128 -630.26244 83.95108 -0.01968 0.00000 0.00000 0.00000 + C 4.21524 3.80266 10.54852 -0.02537 0.01433 0.00102 769.19550 81.50054 369.01707 0.01101 0.00000 0.00000 0.00000 + C 2.24746 -0.12942 -0.37072 -0.07481 -0.00756 -0.00296 482.62029 722.82119 -370.09588 0.02196 0.00000 0.00000 0.00000 + C 5.03028 -0.07597 -0.48203 0.00482 -0.02426 0.02261 575.71853 -664.07417 -36.02881 0.00743 0.00000 0.00000 0.00000 + C 2.87033 1.08625 -0.39429 0.06347 0.04591 -0.00052 -299.00634 -259.95612 -263.94982 -0.00266 0.00000 0.00000 0.00000 + C 4.35350 1.14796 -0.36988 -0.05715 -0.02600 -0.01561 -247.50757 676.67420 190.58225 -0.00478 0.00000 0.00000 0.00000 + C 6.34938 0.12192 10.68166 -0.01753 0.01030 -0.03885 145.83129 -596.34966 25.91282 0.00900 0.00000 0.00000 0.00000 + C 0.64009 0.15061 10.20278 0.00456 -0.03272 0.02304 486.96611 249.47164 416.98832 0.01570 0.00000 0.00000 0.00000 + C 7.02915 1.33991 10.50963 0.01766 0.03562 -0.01573 -390.73051 -592.92837 -608.92809 -0.01222 0.00000 0.00000 0.00000 + C -0.07101 1.34506 10.24736 -0.00631 0.02526 0.01376 911.15872 216.46492 128.79469 0.00207 0.00000 0.00000 0.00000 + C 2.17989 2.32461 -0.44432 0.00993 0.00070 0.00708 -546.34199 -125.64357 -481.25020 -0.00782 0.00000 0.00000 0.00000 + C 5.02142 2.35283 -0.36378 0.02207 0.02367 -0.00484 -890.62018 278.59800 14.98344 0.00929 0.00000 0.00000 0.00000 + C 2.90288 3.59143 -0.40614 0.02839 -0.04946 0.00085 207.62670 -719.05055 819.63177 -0.00380 0.00000 0.00000 0.00000 + C 4.34359 3.59084 -0.41166 -0.02730 0.00531 0.00103 -180.77332 838.25224 527.33426 -0.01070 0.00000 0.00000 0.00000 + C 6.33270 2.61928 10.47244 -0.01421 -0.04619 0.01682 73.32291 312.39778 -303.53327 -0.00753 0.00000 0.00000 0.00000 + C 0.67146 2.57611 10.22784 -0.04107 0.02572 -0.00299 43.18616 276.73135 157.12623 -0.00450 0.00000 0.00000 0.00000 + C 7.02118 3.83139 10.46992 0.03898 -0.00748 0.00527 26.33886 -240.03207 193.69275 0.01413 0.00000 0.00000 0.00000 + C -0.06223 3.83253 10.31175 0.00002 -0.01722 -0.00543 1093.78717 644.91506 431.62629 -0.01694 0.00000 0.00000 0.00000 +32 +time= 565.000 (fs) Energy= -186.52736 (Hartree) Temperature= 344.250 (Given Temp.= 644.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.43054 -0.12069 -0.43403 0.03329 -0.00402 -0.00294 -538.76665 -742.17007 90.20083 0.00398 0.00000 0.00000 0.00000 + C 0.76476 -0.17955 -0.35834 0.02926 0.01311 -0.01772 -970.27195 482.80636 -163.98356 -0.00798 0.00000 0.00000 0.00000 + C 7.16635 1.09855 -0.55578 -0.02038 -0.00031 0.03176 207.36117 508.21915 -130.74245 -0.01601 0.00000 0.00000 0.00000 + C 0.05776 1.03469 -0.50181 0.00451 0.01541 0.00960 -635.45925 -675.34293 -568.41198 0.01209 0.00000 0.00000 0.00000 + C 2.06026 0.13926 10.36132 -0.00094 -0.00463 -0.00553 -88.10678 -213.29072 -19.35224 0.00367 0.00000 0.00000 0.00000 + C 4.93031 0.10922 10.53630 -0.01830 0.02115 0.01338 -653.74939 693.70217 185.00453 -0.00443 0.00000 0.00000 0.00000 + C 2.72073 1.37995 10.37350 0.06419 -0.01719 -0.01390 -525.61868 -163.40856 755.38625 0.00616 0.00000 0.00000 0.00000 + C 4.19354 1.35752 10.41431 -0.01343 -0.01621 0.02575 1097.13651 322.83369 -421.17081 -0.02228 0.00000 0.00000 0.00000 + C 6.44519 2.35726 -0.38027 -0.00026 -0.04483 -0.01322 -65.85283 -865.46744 -315.80823 0.00429 0.00000 0.00000 0.00000 + C 0.78051 2.25260 -0.46757 -0.02188 0.04587 0.00600 609.02015 -355.54058 472.19473 0.00229 0.00000 0.00000 0.00000 + C 7.14645 3.53489 -0.30511 0.01676 0.04447 -0.02478 -369.41555 622.80191 -17.53698 0.00018 0.00000 0.00000 0.00000 + C 0.06820 3.53419 -0.38074 -0.00943 -0.03498 0.00180 -128.41034 190.02088 -408.86628 -0.00807 0.00000 0.00000 0.00000 + C 2.08079 2.61077 10.20627 -0.01059 0.00096 0.03523 414.85724 -220.02807 -601.31500 0.01253 0.00000 0.00000 0.00000 + C 4.88720 2.57991 10.55612 0.02988 -0.00435 -0.01647 -657.44568 9.59201 -71.06636 0.01615 0.00000 0.00000 0.00000 + C 2.77193 3.82144 10.49406 0.01306 0.01082 -0.03336 286.60248 -626.61753 -53.19828 -0.02123 0.00000 0.00000 0.00000 + C 4.22210 3.80410 10.55236 -0.03632 0.01566 0.00005 685.69644 144.05831 384.39304 0.01073 0.00000 0.00000 0.00000 + C 2.24930 -0.12229 -0.37465 -0.07737 -0.02482 -0.00151 183.09803 712.68962 -393.48880 0.01700 0.00000 0.00000 0.00000 + C 5.03641 -0.08382 -0.48145 -0.00844 -0.00763 0.02338 613.12781 -785.69936 57.88611 0.00675 0.00000 0.00000 0.00000 + C 2.86992 1.08550 -0.39702 0.06412 0.04925 -0.00072 -41.59993 -75.03262 -273.90613 0.00236 0.00000 0.00000 0.00000 + C 4.34855 1.15384 -0.36857 -0.05080 -0.03588 -0.01684 -494.71511 587.80313 130.87588 -0.00839 0.00000 0.00000 0.00000 + C 6.35015 0.11621 10.68030 -0.02106 0.01515 -0.03889 76.59282 -570.92580 -136.26143 0.00964 0.00000 0.00000 0.00000 + C 0.64529 0.15180 10.20804 0.00380 -0.02982 0.02163 520.60190 119.62947 526.19290 0.01975 0.00000 0.00000 0.00000 + C 7.02587 1.33530 10.50270 0.02387 0.03859 -0.01475 -328.31703 -461.12262 -693.01132 -0.01403 0.00000 0.00000 0.00000 + C -0.06190 1.34835 10.24926 -0.01651 0.02356 0.01403 911.85081 328.94688 190.45378 -0.00041 0.00000 0.00000 0.00000 + C 2.17468 2.32334 -0.44898 0.01843 -0.00003 0.00968 -520.98512 -126.43123 -465.82414 -0.00483 0.00000 0.00000 0.00000 + C 5.01318 2.35669 -0.36382 0.02957 0.02135 -0.00453 -824.59161 386.24248 -4.78293 0.00975 0.00000 0.00000 0.00000 + C 2.90621 3.58195 -0.39767 0.01753 -0.03078 -0.00132 332.93799 -948.04921 847.74656 -0.00761 0.00000 0.00000 0.00000 + C 4.34058 3.59969 -0.40618 -0.02494 -0.00624 0.00091 -300.75059 885.57044 547.48337 -0.00577 0.00000 0.00000 0.00000 + C 6.33285 2.62056 10.47002 -0.01559 -0.05081 0.01674 15.86933 127.92571 -241.94018 -0.00858 0.00000 0.00000 0.00000 + C 0.67018 2.58004 10.22933 -0.03360 0.02514 -0.00365 -127.88693 392.94633 149.35177 -0.00331 0.00000 0.00000 0.00000 + C 7.02308 3.82861 10.47214 0.04276 -0.00586 0.00452 190.68593 -278.56338 221.68030 0.01345 0.00000 0.00000 0.00000 + C -0.05097 3.83845 10.31597 -0.01122 -0.02223 -0.00517 1126.50479 591.90158 421.81705 -0.01781 0.00000 0.00000 0.00000 +32 +time= 566.000 (fs) Energy= -186.52581 (Hartree) Temperature= 357.862 (Given Temp.= 644.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.42638 -0.12852 -0.43322 0.04081 0.00631 -0.00386 -416.53872 -783.41290 80.91406 0.00614 0.00000 0.00000 0.00000 + C 0.75597 -0.17401 -0.36078 0.03748 0.00488 -0.01830 -879.15828 553.78074 -243.70369 -0.00488 0.00000 0.00000 0.00000 + C 7.16763 1.10379 -0.55579 -0.02781 -0.01117 0.03047 128.54561 523.62805 -1.45434 -0.01524 0.00000 0.00000 0.00000 + C 0.05139 1.02836 -0.50727 0.01012 0.02812 0.01095 -637.34973 -632.74583 -546.63186 0.01465 0.00000 0.00000 0.00000 + C 2.05931 0.13686 10.36088 0.00574 -0.00579 -0.00351 -94.96040 -239.72167 -43.10497 0.00441 0.00000 0.00000 0.00000 + C 4.92279 0.11727 10.53877 -0.00514 0.01296 0.01309 -752.10519 805.37152 247.41709 -0.00371 0.00000 0.00000 0.00000 + C 2.71800 1.37754 10.38072 0.06958 -0.01663 -0.01668 -273.10933 -240.98889 721.88132 0.00348 0.00000 0.00000 0.00000 + C 4.20431 1.36017 10.41104 -0.02978 -0.01763 0.02658 1076.70814 265.33574 -326.68378 -0.02073 0.00000 0.00000 0.00000 + C 6.44450 2.34644 -0.38409 -0.00136 -0.02627 -0.01109 -69.09804 -1082.28209 -381.60746 0.00114 0.00000 0.00000 0.00000 + C 0.78588 2.25086 -0.46244 -0.03471 0.04480 0.00286 537.07207 -174.42773 513.00485 -0.00096 0.00000 0.00000 0.00000 + C 7.14334 3.54319 -0.30634 0.01631 0.02557 -0.02528 -311.09904 830.15574 -122.11762 -0.00030 0.00000 0.00000 0.00000 + C 0.06648 3.53468 -0.38489 -0.00903 -0.03452 0.00367 -172.26053 49.26379 -414.62458 -0.00958 0.00000 0.00000 0.00000 + C 2.08463 2.60854 10.20154 -0.01438 0.00058 0.03686 383.97100 -223.18826 -472.90941 0.01265 0.00000 0.00000 0.00000 + C 4.88167 2.57983 10.55469 0.04155 0.00013 -0.01594 -553.46095 -8.35632 -142.49420 0.01807 0.00000 0.00000 0.00000 + C 2.77544 3.81542 10.49211 0.01314 0.01567 -0.03293 350.90939 -601.68946 -195.03015 -0.02158 0.00000 0.00000 0.00000 + C 4.22765 3.80625 10.55634 -0.04503 0.01596 -0.00109 555.55944 214.61852 397.32491 0.00980 0.00000 0.00000 0.00000 + C 2.24793 -0.11598 -0.37878 -0.07499 -0.03884 0.00001 -136.03289 631.80695 -412.65177 0.01057 0.00000 0.00000 0.00000 + C 5.04239 -0.09226 -0.47987 -0.02137 0.00849 0.02368 597.80265 -843.54147 158.14583 0.00555 0.00000 0.00000 0.00000 + C 2.87218 1.08679 -0.39988 0.05960 0.04760 -0.00091 226.48470 129.50708 -285.79246 0.00739 0.00000 0.00000 0.00000 + C 4.34131 1.15840 -0.36792 -0.04069 -0.04199 -0.01764 -724.44971 456.34668 64.50728 -0.01131 0.00000 0.00000 0.00000 + C 6.35006 0.11095 10.67725 -0.02272 0.01952 -0.03869 -9.38221 -525.99652 -304.06468 0.00935 0.00000 0.00000 0.00000 + C 0.65083 0.15178 10.21438 0.00226 -0.02437 0.01996 553.68378 -1.75320 634.45996 0.02276 0.00000 0.00000 0.00000 + C 7.02348 1.33216 10.49492 0.02840 0.03914 -0.01320 -238.76899 -314.07844 -777.62622 -0.01485 0.00000 0.00000 0.00000 + C -0.05317 1.35274 10.25182 -0.02529 0.02006 0.01397 872.40068 438.75955 255.79270 -0.00324 0.00000 0.00000 0.00000 + C 2.17008 2.32203 -0.45339 0.02701 -0.00036 0.01212 -460.64688 -130.68796 -440.32177 -0.00145 0.00000 0.00000 0.00000 + C 5.00590 2.36158 -0.36406 0.03476 0.01603 -0.00431 -727.39441 488.66219 -23.87685 0.00922 0.00000 0.00000 0.00000 + C 2.91038 3.57087 -0.38897 0.00446 -0.01053 -0.00363 417.52729 -1108.52129 870.15387 -0.01092 0.00000 0.00000 0.00000 + C 4.33643 3.60858 -0.40049 -0.02060 -0.01820 0.00080 -415.43852 888.43467 569.37592 -0.00002 0.00000 0.00000 0.00000 + C 6.33236 2.61975 10.46823 -0.01512 -0.05199 0.01628 -49.10571 -81.36729 -179.43417 -0.00920 0.00000 0.00000 0.00000 + C 0.66745 2.58515 10.23072 -0.02395 0.02292 -0.00417 -273.28676 511.50070 139.04968 -0.00172 0.00000 0.00000 0.00000 + C 7.02685 3.82548 10.47462 0.04303 -0.00433 0.00390 376.66042 -312.33635 248.05319 0.01177 0.00000 0.00000 0.00000 + C -0.03981 3.84363 10.32011 -0.02227 -0.02623 -0.00476 1116.32113 517.92372 414.04931 -0.01725 0.00000 0.00000 0.00000 +32 +time= 567.000 (fs) Energy= -186.52396 (Hartree) Temperature= 372.186 (Given Temp.= 644.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.42378 -0.13637 -0.43254 0.04506 0.01680 -0.00471 -259.67217 -784.78786 67.66097 0.00830 0.00000 0.00000 0.00000 + C 0.74844 -0.16807 -0.36407 0.04357 -0.00443 -0.01858 -752.80025 594.07348 -329.30084 -0.00152 0.00000 0.00000 0.00000 + C 7.16779 1.10874 -0.55453 -0.03261 -0.02195 0.02855 16.10722 495.33049 126.83527 -0.01356 0.00000 0.00000 0.00000 + C 0.04521 1.02299 -0.51247 0.01506 0.04033 0.01222 -617.51732 -536.98734 -519.94929 0.01643 0.00000 0.00000 0.00000 + C 2.05857 0.13414 10.36029 0.01287 -0.00644 -0.00156 -74.19826 -272.61289 -59.30363 0.00516 0.00000 0.00000 0.00000 + C 4.91479 0.12616 10.54189 0.00799 0.00306 0.01257 -800.56343 888.68233 311.43217 -0.00243 0.00000 0.00000 0.00000 + C 2.71810 1.37434 10.38750 0.07112 -0.01486 -0.01942 9.96194 -319.55125 677.54573 0.00055 0.00000 0.00000 0.00000 + C 4.21420 1.36218 10.40878 -0.04428 -0.01734 0.02698 989.80080 200.61579 -226.38427 -0.01790 0.00000 0.00000 0.00000 + C 6.44373 2.33412 -0.38851 -0.00303 -0.00519 -0.00853 -77.28353 -1231.46061 -441.78948 -0.00190 0.00000 0.00000 0.00000 + C 0.78998 2.25094 -0.45700 -0.04567 0.04195 -0.00031 410.17986 7.87761 543.43339 -0.00422 0.00000 0.00000 0.00000 + C 7.14080 3.55287 -0.30866 0.01625 0.00415 -0.02551 -253.56098 967.41852 -232.77678 -0.00089 0.00000 0.00000 0.00000 + C 0.06431 3.53374 -0.38902 -0.00794 -0.03109 0.00543 -216.40409 -94.25507 -413.86307 -0.01080 0.00000 0.00000 0.00000 + C 2.08800 2.60625 10.19820 -0.01716 -0.00041 0.03813 337.17501 -228.70175 -334.57767 0.01154 0.00000 0.00000 0.00000 + C 4.87768 2.57975 10.55255 0.05039 0.00521 -0.01505 -398.35642 -8.07848 -214.55022 0.01890 0.00000 0.00000 0.00000 + C 2.77963 3.80985 10.48870 0.01192 0.01962 -0.03197 418.73594 -557.21321 -340.47796 -0.02067 0.00000 0.00000 0.00000 + C 4.23151 3.80914 10.56041 -0.05077 0.01503 -0.00239 385.87890 289.46888 407.02103 0.00830 0.00000 0.00000 0.00000 + C 2.24337 -0.11107 -0.38305 -0.06811 -0.04787 0.00160 -456.47705 490.91302 -427.21361 0.00300 0.00000 0.00000 0.00000 + C 5.04768 -0.10064 -0.47724 -0.03293 0.02309 0.02350 529.19898 -837.89071 263.52390 0.00375 0.00000 0.00000 0.00000 + C 2.87704 1.09013 -0.40288 0.04950 0.04058 -0.00116 485.38129 334.44443 -299.72456 0.01216 0.00000 0.00000 0.00000 + C 4.33209 1.16136 -0.36799 -0.02704 -0.04396 -0.01788 -921.55901 295.93409 -7.31019 -0.01317 0.00000 0.00000 0.00000 + C 6.34900 0.10633 10.67248 -0.02217 0.02310 -0.03820 -105.31594 -462.60635 -477.63689 0.00815 0.00000 0.00000 0.00000 + C 0.65666 0.15074 10.22179 -0.00012 -0.01683 0.01806 582.94057 -104.34249 741.19126 0.02457 0.00000 0.00000 0.00000 + C 7.02221 1.33055 10.48631 0.03101 0.03724 -0.01114 -127.77664 -160.57190 -860.81664 -0.01464 0.00000 0.00000 0.00000 + C -0.04520 1.35813 10.25506 -0.03227 0.01494 0.01355 797.12198 538.86993 323.82078 -0.00634 0.00000 0.00000 0.00000 + C 2.16644 2.32067 -0.45744 0.03465 -0.00024 0.01438 -363.44025 -136.85897 -404.92583 0.00198 0.00000 0.00000 0.00000 + C 4.99983 2.36731 -0.36449 0.03754 0.00803 -0.00414 -607.08032 573.55626 -42.75366 0.00755 0.00000 0.00000 0.00000 + C 2.91490 3.55894 -0.38010 -0.00984 0.00952 -0.00605 451.20277 -1192.37319 886.05350 -0.01328 0.00000 0.00000 0.00000 + C 4.33126 3.61701 -0.39456 -0.01444 -0.02971 0.00067 -516.95236 843.55036 593.17926 0.00617 0.00000 0.00000 0.00000 + C 6.33122 2.61672 10.46706 -0.01266 -0.04952 0.01551 -114.51071 -303.03602 -117.20732 -0.00926 0.00000 0.00000 0.00000 + C 0.66361 2.59141 10.23199 -0.01280 0.01890 -0.00453 -383.84041 626.23640 126.57360 0.00029 0.00000 0.00000 0.00000 + C 7.03256 3.82207 10.47736 0.03957 -0.00296 0.00337 571.18823 -341.68075 273.40762 0.00902 0.00000 0.00000 0.00000 + C -0.02918 3.84789 10.32420 -0.03270 -0.02882 -0.00420 1062.43568 426.03727 408.88342 -0.01525 0.00000 0.00000 0.00000 +32 +time= 568.000 (fs) Energy= -186.52200 (Hartree) Temperature= 388.128 (Given Temp.= 643.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.42298 -0.14381 -0.43204 0.04518 0.02714 -0.00540 -79.76235 -744.14159 50.53409 0.01020 0.00000 0.00000 0.00000 + C 0.74246 -0.16209 -0.36827 0.04725 -0.01394 -0.01858 -598.10138 598.23016 -420.12926 0.00181 0.00000 0.00000 0.00000 + C 7.16658 1.11296 -0.55201 -0.03436 -0.03230 0.02613 -120.67140 421.87806 252.12415 -0.01111 0.00000 0.00000 0.00000 + C 0.03944 1.01911 -0.51736 0.01894 0.05095 0.01343 -577.77594 -387.63882 -488.30688 0.01730 0.00000 0.00000 0.00000 + C 2.05834 0.13104 10.35961 0.02001 -0.00644 0.00026 -22.80630 -310.19925 -68.03922 0.00596 0.00000 0.00000 0.00000 + C 4.90681 0.13552 10.54565 0.02033 -0.00811 0.01180 -797.62910 935.71317 376.46994 -0.00062 0.00000 0.00000 0.00000 + C 2.72120 1.37040 10.39371 0.06893 -0.01200 -0.02204 310.03559 -394.42381 621.83493 -0.00251 0.00000 0.00000 0.00000 + C 4.22262 1.36353 10.40757 -0.05616 -0.01495 0.02699 841.21416 135.25735 -121.29041 -0.01399 0.00000 0.00000 0.00000 + C 6.44280 2.32112 -0.39345 -0.00565 0.01676 -0.00570 -93.01681 -1300.60203 -494.59753 -0.00457 0.00000 0.00000 0.00000 + C 0.79231 2.25278 -0.45137 -0.05356 0.03764 -0.00344 233.46890 184.96273 563.10614 -0.00737 0.00000 0.00000 0.00000 + C 7.13885 3.56309 -0.31215 0.01695 -0.01817 -0.02528 -194.82723 1022.04736 -349.09668 -0.00135 0.00000 0.00000 0.00000 + C 0.06173 3.53145 -0.39309 -0.00628 -0.02515 0.00697 -258.18765 -228.86173 -406.77915 -0.01160 0.00000 0.00000 0.00000 + C 2.09078 2.60386 10.19633 -0.01863 -0.00185 0.03902 277.81105 -239.19856 -186.65091 0.00925 0.00000 0.00000 0.00000 + C 4.87567 2.57988 10.54969 0.05568 0.01029 -0.01391 -201.29817 13.55645 -286.12183 0.01848 0.00000 0.00000 0.00000 + C 2.78448 3.80489 10.48382 0.00927 0.02242 -0.03053 485.04032 -495.94631 -488.15810 -0.01854 0.00000 0.00000 0.00000 + C 4.23338 3.81278 10.56453 -0.05298 0.01285 -0.00381 186.77803 363.93173 412.67166 0.00635 0.00000 0.00000 0.00000 + C 2.23576 -0.10799 -0.38742 -0.05736 -0.05131 0.00317 -761.01297 308.06967 -436.75679 -0.00523 0.00000 0.00000 0.00000 + C 5.05178 -0.10837 -0.47351 -0.04207 0.03530 0.02297 410.76498 -772.78051 372.79577 0.00127 0.00000 0.00000 0.00000 + C 2.88416 1.09532 -0.40604 0.03388 0.02873 -0.00142 712.63842 518.28513 -316.02556 0.01655 0.00000 0.00000 0.00000 + C 4.32138 1.16258 -0.36882 -0.01006 -0.04209 -0.01758 -1070.88778 122.05674 -82.81270 -0.01375 0.00000 0.00000 0.00000 + C 6.34698 0.10250 10.66591 -0.01929 0.02562 -0.03739 -202.77995 -383.00461 -656.83725 0.00611 0.00000 0.00000 0.00000 + C 0.66271 0.14895 10.23025 -0.00323 -0.00785 0.01606 604.82156 -179.27793 845.85666 0.02511 0.00000 0.00000 0.00000 + C 7.02219 1.33046 10.47690 0.03166 0.03304 -0.00854 -2.01004 -9.79734 -940.71177 -0.01340 0.00000 0.00000 0.00000 + C -0.03828 1.36435 10.25899 -0.03720 0.00864 0.01277 691.73794 622.54092 393.48022 -0.00961 0.00000 0.00000 0.00000 + C 2.16413 2.31923 -0.46103 0.04024 0.00030 0.01640 -231.36345 -143.13459 -359.78463 0.00511 0.00000 0.00000 0.00000 + C 4.99511 2.37361 -0.36511 0.03804 -0.00194 -0.00402 -472.19352 629.44509 -61.71224 0.00481 0.00000 0.00000 0.00000 + C 2.91917 3.54696 -0.37116 -0.02439 0.02792 -0.00853 427.05182 -1198.03092 894.69675 -0.01445 0.00000 0.00000 0.00000 + C 4.32528 3.62452 -0.38837 -0.00681 -0.03983 0.00046 -597.64774 750.74430 618.87556 0.01236 0.00000 0.00000 0.00000 + C 6.32950 2.61148 10.46650 -0.00827 -0.04351 0.01441 -172.24232 -523.36096 -56.26060 -0.00864 0.00000 0.00000 0.00000 + C 0.65908 2.59871 10.23311 -0.00083 0.01293 -0.00468 -452.49481 729.95620 112.43838 0.00267 0.00000 0.00000 0.00000 + C 7.04016 3.81840 10.48034 0.03252 -0.00159 0.00296 759.89502 -367.25312 298.21099 0.00528 0.00000 0.00000 0.00000 + C -0.01953 3.85110 10.32827 -0.04196 -0.02955 -0.00360 965.45113 320.97702 406.97627 -0.01189 0.00000 0.00000 0.00000 +32 +time= 569.000 (fs) Energy= -186.52012 (Hartree) Temperature= 407.185 (Given Temp.= 643.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.42406 -0.15041 -0.43174 0.04084 0.03687 -0.00595 107.63565 -660.10411 29.89967 0.01165 0.00000 0.00000 0.00000 + C 0.73822 -0.15645 -0.37343 0.04816 -0.02263 -0.01833 -423.21784 563.92599 -515.63259 0.00489 0.00000 0.00000 0.00000 + C 7.16388 1.11599 -0.54828 -0.03277 -0.04163 0.02326 -270.54601 302.89107 372.79753 -0.00808 0.00000 0.00000 0.00000 + C 0.03422 1.01723 -0.52187 0.02159 0.05902 0.01467 -521.49437 -188.55624 -451.55614 0.01714 0.00000 0.00000 0.00000 + C 2.05894 0.12754 10.35891 0.02659 -0.00570 0.00184 60.69173 -350.05278 -69.65541 0.00681 0.00000 0.00000 0.00000 + C 4.89937 0.14492 10.55007 0.03116 -0.01989 0.01074 -744.51275 939.84739 441.75318 0.00158 0.00000 0.00000 0.00000 + C 2.72733 1.36579 10.39926 0.06324 -0.00819 -0.02438 613.58666 -461.20904 554.40319 -0.00551 0.00000 0.00000 0.00000 + C 4.22900 1.36431 10.40744 -0.06465 -0.01039 0.02664 638.74946 77.74600 -12.30332 -0.00928 0.00000 0.00000 0.00000 + C 6.44159 2.30829 -0.39884 -0.00920 0.03804 -0.00278 -120.62017 -1283.15084 -538.80496 -0.00672 0.00000 0.00000 0.00000 + C 0.79249 2.25630 -0.44566 -0.05729 0.03213 -0.00651 17.08633 351.35619 571.74444 -0.01026 0.00000 0.00000 0.00000 + C 7.13754 3.57296 -0.31685 0.01836 -0.03976 -0.02469 -131.28391 987.25383 -469.99399 -0.00153 0.00000 0.00000 0.00000 + C 0.05878 3.52801 -0.39703 -0.00421 -0.01721 0.00824 -295.21959 -344.33925 -393.94441 -0.01177 0.00000 0.00000 0.00000 + C 2.09288 2.60129 10.19603 -0.01859 -0.00345 0.03950 210.62096 -256.80150 -29.55629 0.00587 0.00000 0.00000 0.00000 + C 4.87592 2.58046 10.54612 0.05697 0.01476 -0.01253 25.42260 57.53801 -356.46199 0.01674 0.00000 0.00000 0.00000 + C 2.78992 3.80067 10.47745 0.00525 0.02396 -0.02862 544.03166 -421.65771 -636.87346 -0.01529 0.00000 0.00000 0.00000 + C 4.23309 3.81711 10.56867 -0.05133 0.00942 -0.00534 -29.08358 433.06324 413.57259 0.00414 0.00000 0.00000 0.00000 + C 2.22542 -0.10694 -0.39183 -0.04348 -0.04981 0.00474 -1034.17116 104.22542 -441.17894 -0.01351 0.00000 0.00000 0.00000 + C 5.05429 -0.11492 -0.46866 -0.04806 0.04456 0.02205 250.10295 -655.50522 485.05328 -0.00190 0.00000 0.00000 0.00000 + C 2.89301 1.10192 -0.40939 0.01348 0.01344 -0.00177 884.82230 660.73033 -334.87349 0.02048 0.00000 0.00000 0.00000 + C 4.30981 1.16208 -0.37043 0.00965 -0.03727 -0.01670 -1157.18947 -50.54250 -160.30515 -0.01298 0.00000 0.00000 0.00000 + C 6.34405 0.09959 10.65750 -0.01416 0.02685 -0.03613 -292.44316 -290.59381 -841.43086 0.00331 0.00000 0.00000 0.00000 + C 0.66887 0.14675 10.23974 -0.00682 0.00167 0.01400 616.01173 -219.72729 948.34183 0.02428 0.00000 0.00000 0.00000 + C 7.02350 1.33175 10.46675 0.03046 0.02679 -0.00557 131.52294 129.21773 -1015.18935 -0.01124 0.00000 0.00000 0.00000 + C -0.03265 1.37120 10.26363 -0.03991 0.00165 0.01165 563.16876 684.49327 463.56912 -0.01287 0.00000 0.00000 0.00000 + C 2.16342 2.31776 -0.46409 0.04265 0.00129 0.01822 -71.04616 -147.72135 -305.24347 0.00758 0.00000 0.00000 0.00000 + C 4.99180 2.38008 -0.36592 0.03656 -0.01285 -0.00392 -331.00228 647.07576 -81.12256 0.00126 0.00000 0.00000 0.00000 + C 2.92258 3.53567 -0.36220 -0.03805 0.04371 -0.01103 341.66126 -1129.32054 895.44193 -0.01440 0.00000 0.00000 0.00000 + C 4.31877 3.63065 -0.38190 0.00175 -0.04787 0.00017 -650.85896 613.44320 646.26997 0.01813 0.00000 0.00000 0.00000 + C 6.32735 2.60420 10.46652 -0.00222 -0.03433 0.01302 -214.16933 -728.39239 2.34014 -0.00722 0.00000 0.00000 0.00000 + C 0.65434 2.60686 10.23409 0.01123 0.00505 -0.00462 -474.48750 814.41902 97.38424 0.00531 0.00000 0.00000 0.00000 + C 7.04944 3.81451 10.48357 0.02221 -0.00013 0.00249 928.24777 -389.01647 322.98770 0.00074 0.00000 0.00000 0.00000 + C -0.01125 3.85319 10.33236 -0.04953 -0.02810 -0.00296 827.98347 209.46458 408.56756 -0.00736 0.00000 0.00000 0.00000 +32 +time= 570.000 (fs) Energy= -186.51863 (Hartree) Temperature= 431.382 (Given Temp.= 643.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.42691 -0.15574 -0.43168 0.03227 0.04522 -0.00621 284.83803 -532.98344 6.15534 0.01253 0.00000 0.00000 0.00000 + C 0.73584 -0.15152 -0.37958 0.04599 -0.02945 -0.01789 -238.09896 492.79328 -615.33700 0.00747 0.00000 0.00000 0.00000 + C 7.15967 1.11739 -0.54340 -0.02815 -0.04916 0.02011 -420.67984 140.18143 487.27294 -0.00467 0.00000 0.00000 0.00000 + C 0.02969 1.01775 -0.52596 0.02302 0.06364 0.01593 -452.87956 52.58431 -409.07291 0.01583 0.00000 0.00000 0.00000 + C 2.06070 0.12364 10.35827 0.03200 -0.00421 0.00310 175.66988 -389.29268 -64.81423 0.00769 0.00000 0.00000 0.00000 + C 4.89292 0.15388 10.55513 0.03982 -0.03130 0.00938 -645.12630 896.56334 506.32527 0.00390 0.00000 0.00000 0.00000 + C 2.73641 1.36063 10.40401 0.05426 -0.00368 -0.02636 907.32920 -515.80311 475.54279 -0.00816 0.00000 0.00000 0.00000 + C 4.23294 1.36468 10.40844 -0.06892 -0.00404 0.02604 393.34798 37.22041 99.76680 -0.00414 0.00000 0.00000 0.00000 + C 6.43995 2.29650 -0.40458 -0.01320 0.05711 0.00005 -164.69893 -1178.07933 -573.81682 -0.00831 0.00000 0.00000 0.00000 + C 0.79024 2.26132 -0.43996 -0.05630 0.02555 -0.00949 -224.17540 502.32480 569.12435 -0.01273 0.00000 0.00000 0.00000 + C 7.13694 3.58158 -0.32280 0.01993 -0.05898 -0.02373 -59.39765 862.11286 -594.59888 -0.00141 0.00000 0.00000 0.00000 + C 0.05552 3.52369 -0.40079 -0.00191 -0.00794 0.00912 -325.76353 -431.97227 -376.13754 -0.01110 0.00000 0.00000 0.00000 + C 2.09429 2.59846 10.19740 -0.01703 -0.00496 0.03944 141.22995 -282.49305 136.10267 0.00158 0.00000 0.00000 0.00000 + C 4.87860 2.58168 10.54187 0.05398 0.01793 -0.01095 267.18400 122.36702 -424.77973 0.01375 0.00000 0.00000 0.00000 + C 2.79581 3.79729 10.46960 -0.00017 0.02411 -0.02625 589.81887 -338.73122 -785.29613 -0.01107 0.00000 0.00000 0.00000 + C 4.23062 3.82203 10.57276 -0.04564 0.00503 -0.00696 -247.16263 491.61274 409.01980 0.00191 0.00000 0.00000 0.00000 + C 2.21279 -0.10796 -0.39623 -0.02745 -0.04467 0.00617 -1262.64783 -101.68041 -440.21739 -0.02116 0.00000 0.00000 0.00000 + C 5.05487 -0.11988 -0.46267 -0.05045 0.05051 0.02083 57.92706 -495.69478 599.28017 -0.00564 0.00000 0.00000 0.00000 + C 2.90281 1.10939 -0.41296 -0.01028 -0.00335 -0.00210 980.14417 746.16129 -356.78564 0.02387 0.00000 0.00000 0.00000 + C 4.29815 1.15998 -0.37280 0.03116 -0.03056 -0.01530 -1166.58757 -210.16442 -237.69973 -0.01093 0.00000 0.00000 0.00000 + C 6.34040 0.09769 10.64719 -0.00711 0.02668 -0.03432 -364.92159 -189.78466 -1030.42824 -0.00013 0.00000 0.00000 0.00000 + C 0.67501 0.14453 10.25022 -0.01055 0.01080 0.01191 613.92717 -222.20672 1048.66202 0.02205 0.00000 0.00000 0.00000 + C 7.02616 1.33423 10.45593 0.02760 0.01886 -0.00230 265.91409 247.97614 -1082.62380 -0.00830 0.00000 0.00000 0.00000 + C -0.02846 1.37841 10.26896 -0.04036 -0.00543 0.01022 419.01973 721.14660 532.95215 -0.01590 0.00000 0.00000 0.00000 + C 2.16448 2.31627 -0.46650 0.04119 0.00269 0.01982 106.06427 -148.67124 -241.43382 0.00912 0.00000 0.00000 0.00000 + C 4.98989 2.38628 -0.36693 0.03351 -0.02360 -0.00388 -190.89395 620.84708 -101.13196 -0.00265 0.00000 0.00000 0.00000 + C 2.92454 3.52573 -0.35333 -0.04978 0.05627 -0.01341 195.76185 -993.62215 887.76045 -0.01330 0.00000 0.00000 0.00000 + C 4.31205 3.63503 -0.37515 0.01047 -0.05327 -0.00023 -671.66334 437.81564 675.08936 0.02306 0.00000 0.00000 0.00000 + C 6.32503 2.59515 10.46709 0.00505 -0.02256 0.01136 -232.81328 -904.97968 57.50124 -0.00500 0.00000 0.00000 0.00000 + C 0.64986 2.61557 10.23491 0.02266 -0.00454 -0.00425 -447.61559 871.03894 82.15702 0.00803 0.00000 0.00000 0.00000 + C 7.06007 3.81044 10.48704 0.00919 0.00160 0.00201 1062.30454 -406.42537 347.60259 -0.00428 0.00000 0.00000 0.00000 + C -0.00470 3.85419 10.33649 -0.05492 -0.02433 -0.00230 654.64518 99.83864 413.85883 -0.00193 0.00000 0.00000 0.00000 +32 +time= 571.000 (fs) Energy= -186.51791 (Hartree) Temperature= 463.539 (Given Temp.= 642.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.43125 -0.15940 -0.43187 0.02042 0.05108 -0.00606 434.27440 -365.99200 -19.74511 0.01278 0.00000 0.00000 0.00000 + C 0.73530 -0.14761 -0.38677 0.04042 -0.03354 -0.01720 -54.43514 390.67394 -718.89616 0.00939 0.00000 0.00000 0.00000 + C 7.15408 1.11678 -0.53746 -0.02110 -0.05376 0.01682 -558.84381 -61.30462 594.52089 -0.00111 0.00000 0.00000 0.00000 + C 0.02593 1.02099 -0.52957 0.02331 0.06417 0.01723 -376.12931 324.10426 -360.26152 0.01337 0.00000 0.00000 0.00000 + C 2.06389 0.11940 10.35772 0.03558 -0.00195 0.00402 319.00816 -424.81224 -54.59573 0.00846 0.00000 0.00000 0.00000 + C 4.88785 0.16193 10.56082 0.04582 -0.04122 0.00760 -506.07218 804.98551 569.05570 0.00599 0.00000 0.00000 0.00000 + C 2.74819 1.35508 10.40787 0.04222 0.00127 -0.02781 1178.05888 -554.83466 385.75323 -0.01013 0.00000 0.00000 0.00000 + C 4.23414 1.36490 10.41059 -0.06820 0.00329 0.02521 119.79978 21.83556 214.46614 0.00109 0.00000 0.00000 0.00000 + C 6.43767 2.28660 -0.41057 -0.01669 0.07262 0.00256 -227.97172 -990.14709 -599.65371 -0.00939 0.00000 0.00000 0.00000 + C 0.78552 2.26765 -0.43442 -0.05047 0.01799 -0.01235 -472.42725 633.19897 554.91711 -0.01458 0.00000 0.00000 0.00000 + C 7.13717 3.58810 -0.33002 0.02080 -0.07440 -0.02247 22.18663 651.90454 -721.90773 -0.00110 0.00000 0.00000 0.00000 + C 0.05203 3.51884 -0.40434 0.00040 0.00215 0.00958 -348.65008 -485.19194 -354.63923 -0.00941 0.00000 0.00000 0.00000 + C 2.09505 2.59530 10.20049 -0.01409 -0.00605 0.03879 75.66963 -316.29204 309.12153 -0.00339 0.00000 0.00000 0.00000 + C 4.88367 2.58372 10.53697 0.04675 0.01945 -0.00915 507.61877 203.76139 -490.33312 0.00969 0.00000 0.00000 0.00000 + C 2.80197 3.79476 10.46028 -0.00680 0.02280 -0.02345 615.95976 -252.19216 -931.93695 -0.00608 0.00000 0.00000 0.00000 + C 4.22610 3.82738 10.57674 -0.03607 -0.00005 -0.00860 -451.38567 535.22610 398.25108 -0.00010 0.00000 0.00000 0.00000 + C 2.19843 -0.11091 -0.40057 -0.01014 -0.03733 0.00744 -1436.14341 -295.18485 -434.07451 -0.02749 0.00000 0.00000 0.00000 + C 5.05334 -0.12292 -0.45552 -0.04926 0.05293 0.01930 -152.76551 -304.65988 714.67695 -0.00966 0.00000 0.00000 0.00000 + C 2.91263 1.11705 -0.41677 -0.03525 -0.01983 -0.00242 981.25838 765.95308 -381.83505 0.02654 0.00000 0.00000 0.00000 + C 4.28727 1.15649 -0.37593 0.05282 -0.02302 -0.01342 -1087.87406 -348.95728 -313.15440 -0.00791 0.00000 0.00000 0.00000 + C 6.33629 0.09684 10.63497 0.00140 0.02523 -0.03191 -411.54617 -85.58125 -1222.35613 -0.00402 0.00000 0.00000 0.00000 + C 0.68098 0.14266 10.26169 -0.01409 0.01874 0.00985 597.26370 -186.63964 1146.79341 0.01847 0.00000 0.00000 0.00000 + C 7.03011 1.33762 10.44451 0.02327 0.00970 0.00114 394.72709 339.01309 -1141.51541 -0.00478 0.00000 0.00000 0.00000 + C -0.02579 1.38572 10.27496 -0.03850 -0.01215 0.00850 267.41221 730.97829 600.47636 -0.01846 0.00000 0.00000 0.00000 + C 2.16733 2.31483 -0.46819 0.03555 0.00442 0.02117 285.05931 -144.04129 -168.55921 0.00961 0.00000 0.00000 0.00000 + C 4.98931 2.39178 -0.36815 0.02925 -0.03318 -0.00385 -57.84684 549.29088 -122.08606 -0.00634 0.00000 0.00000 0.00000 + C 2.92448 3.51772 -0.34461 -0.05839 0.06537 -0.01561 -5.82547 -800.86982 871.48887 -0.01141 0.00000 0.00000 0.00000 + C 4.30548 3.63736 -0.36811 0.01845 -0.05565 -0.00071 -657.92940 232.48763 704.86395 0.02672 0.00000 0.00000 0.00000 + C 6.32281 2.58474 10.46818 0.01304 -0.00892 0.00955 -222.04367 -1041.52518 108.21537 -0.00205 0.00000 0.00000 0.00000 + C 0.64614 2.62448 10.23559 0.03281 -0.01537 -0.00356 -372.13411 891.47127 67.97337 0.01062 0.00000 0.00000 0.00000 + C 7.07156 3.80626 10.49076 -0.00571 0.00362 0.00138 1149.50860 -418.15782 371.98318 -0.00935 0.00000 0.00000 0.00000 + C -0.00018 3.85420 10.34072 -0.05746 -0.01838 -0.00175 452.21850 1.49926 422.99291 0.00403 0.00000 0.00000 0.00000 +32 +time= 572.000 (fs) Energy= -186.51835 (Hartree) Temperature= 507.127 (Given Temp.= 642.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.43666 -0.16107 -0.43234 0.00669 0.05315 -0.00540 541.21622 -167.10341 -46.32114 0.01242 0.00000 0.00000 0.00000 + C 0.73644 -0.14494 -0.39503 0.03137 -0.03446 -0.01629 114.06079 267.19919 -825.64609 0.01054 0.00000 0.00000 0.00000 + C 7.14734 1.11386 -0.53052 -0.01247 -0.05409 0.01346 -674.56886 -291.73416 693.83461 0.00244 0.00000 0.00000 0.00000 + C 0.02298 1.02710 -0.53261 0.02262 0.06031 0.01855 -295.28970 611.03000 -304.35017 0.00982 0.00000 0.00000 0.00000 + C 2.06874 0.11486 10.35732 0.03670 0.00100 0.00454 484.65786 -453.15162 -40.14850 0.00892 0.00000 0.00000 0.00000 + C 4.88449 0.16862 10.56710 0.04861 -0.04849 0.00535 -336.09597 668.59240 628.15037 0.00749 0.00000 0.00000 0.00000 + C 2.76231 1.34932 10.41073 0.02720 0.00628 -0.02861 1412.43147 -575.72180 286.30952 -0.01104 0.00000 0.00000 0.00000 + C 4.23250 1.36527 10.41390 -0.06170 0.01050 0.02419 -163.18270 36.77283 331.31959 0.00613 0.00000 0.00000 0.00000 + C 6.43457 2.27931 -0.41675 -0.01861 0.08320 0.00460 -309.38061 -729.61799 -617.15014 -0.01010 0.00000 0.00000 0.00000 + C 0.77844 2.27505 -0.42913 -0.04033 0.00955 -0.01502 -708.39535 739.28271 528.92279 -0.01562 0.00000 0.00000 0.00000 + C 7.13828 3.59178 -0.33853 0.01990 -0.08462 -0.02103 111.25265 367.83986 -851.10675 -0.00086 0.00000 0.00000 0.00000 + C 0.04840 3.51385 -0.40765 0.00252 0.01258 0.00958 -363.46825 -499.04047 -330.86037 -0.00664 0.00000 0.00000 0.00000 + C 2.09525 2.59173 10.20537 -0.01004 -0.00648 0.03742 19.59268 -356.85803 487.91588 -0.00878 0.00000 0.00000 0.00000 + C 4.89097 2.58668 10.53145 0.03571 0.01904 -0.00710 729.48637 295.69395 -552.22403 0.00483 0.00000 0.00000 0.00000 + C 2.80814 3.79309 10.44953 -0.01435 0.02015 -0.02018 616.31545 -167.64252 -1075.22249 -0.00056 0.00000 0.00000 0.00000 + C 4.21985 3.83298 10.58055 -0.02296 -0.00539 -0.01019 -625.39226 560.31429 380.72950 -0.00168 0.00000 0.00000 0.00000 + C 2.18296 -0.11558 -0.40480 0.00765 -0.02892 0.00849 -1546.98484 -467.15849 -423.08205 -0.03190 0.00000 0.00000 0.00000 + C 5.04965 -0.12388 -0.44722 -0.04477 0.05178 0.01740 -368.46438 -95.05273 830.17355 -0.01357 0.00000 0.00000 0.00000 + C 2.92141 1.12423 -0.42088 -0.05865 -0.03451 -0.00263 878.45492 718.24838 -410.12535 0.02817 0.00000 0.00000 0.00000 + C 4.27811 1.15186 -0.37978 0.07227 -0.01545 -0.01115 -915.79617 -462.89889 -384.73502 -0.00430 0.00000 0.00000 0.00000 + C 6.33204 0.09701 10.62082 0.01063 0.02255 -0.02877 -425.09769 17.15726 -1415.19348 -0.00813 0.00000 0.00000 0.00000 + C 0.68664 0.14150 10.27412 -0.01709 0.02479 0.00776 565.84636 -116.14075 1242.74513 0.01365 0.00000 0.00000 0.00000 + C 7.03523 1.34158 10.43261 0.01775 -0.00017 0.00462 511.85800 396.09791 -1190.64656 -0.00090 0.00000 0.00000 0.00000 + C -0.02462 1.39286 10.28161 -0.03437 -0.01809 0.00651 117.08400 714.13937 664.87305 -0.02028 0.00000 0.00000 0.00000 + C 2.17182 2.31351 -0.46905 0.02607 0.00639 0.02224 448.99614 -132.16567 -86.88799 0.00914 0.00000 0.00000 0.00000 + C 4.98994 2.39613 -0.36959 0.02407 -0.04087 -0.00381 63.22139 434.81646 -144.10953 -0.00921 0.00000 0.00000 0.00000 + C 2.92195 3.51210 -0.33614 -0.06286 0.07086 -0.01768 -253.22329 -562.07844 846.64782 -0.00906 0.00000 0.00000 0.00000 + C 4.29937 3.63744 -0.36075 0.02465 -0.05491 -0.00127 -610.96907 7.96422 735.23328 0.02872 0.00000 0.00000 0.00000 + C 6.32103 2.57345 10.46971 0.02117 0.00575 0.00759 -177.35479 -1128.53423 153.75542 0.00144 0.00000 0.00000 0.00000 + C 0.64363 2.63317 10.23615 0.04097 -0.02665 -0.00250 -250.89944 868.59086 56.13269 0.01281 0.00000 0.00000 0.00000 + C 7.08336 3.80203 10.49472 -0.02158 0.00591 0.00053 1179.69334 -422.61476 395.45373 -0.01404 0.00000 0.00000 0.00000 + C 0.00212 3.85344 10.34508 -0.05674 -0.01065 -0.00129 230.39573 -76.22576 435.61274 0.01014 0.00000 0.00000 0.00000 +32 +time= 573.000 (fs) Energy= -186.52012 (Hartree) Temperature= 565.296 (Given Temp.= 642.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.44262 -0.16058 -0.43305 -0.00735 0.05020 -0.00412 595.88879 49.83272 -71.42454 0.01155 0.00000 0.00000 0.00000 + C 0.73896 -0.14360 -0.40438 0.01903 -0.03216 -0.01508 252.47084 134.23658 -934.79025 0.01087 0.00000 0.00000 0.00000 + C 7.13974 1.10851 -0.52268 -0.00317 -0.04898 0.01011 -760.19227 -535.03088 784.61205 0.00584 0.00000 0.00000 0.00000 + C 0.02084 1.03607 -0.53502 0.02106 0.05206 0.01980 -213.84711 896.18869 -240.57331 0.00539 0.00000 0.00000 0.00000 + C 2.07537 0.11015 10.35709 0.03491 0.00462 0.00469 663.67313 -470.98988 -22.84620 0.00885 0.00000 0.00000 0.00000 + C 4.88303 0.17357 10.57392 0.04808 -0.05220 0.00257 -146.56738 495.75846 681.37690 0.00809 0.00000 0.00000 0.00000 + C 2.77828 1.34355 10.41253 0.00940 0.01115 -0.02865 1596.36900 -577.13134 179.10499 -0.01054 0.00000 0.00000 0.00000 + C 4.22818 1.36610 10.41840 -0.04884 0.01642 0.02301 -432.41732 83.03495 449.88040 0.01080 0.00000 0.00000 0.00000 + C 6.43054 2.27518 -0.42302 -0.01794 0.08783 0.00612 -403.24126 -412.76374 -627.68757 -0.01055 0.00000 0.00000 0.00000 + C 0.76930 2.28320 -0.42422 -0.02678 0.00049 -0.01739 -913.65965 815.69942 491.06532 -0.01566 0.00000 0.00000 0.00000 + C 7.14029 3.59205 -0.34835 0.01638 -0.08846 -0.01946 200.95426 27.34253 -981.56290 -0.00094 0.00000 0.00000 0.00000 + C 0.04469 3.50915 -0.41071 0.00434 0.02288 0.00908 -370.50822 -470.03684 -306.36430 -0.00289 0.00000 0.00000 0.00000 + C 2.09503 2.58772 10.21207 -0.00519 -0.00616 0.03522 -21.98868 -401.68399 670.15335 -0.01429 0.00000 0.00000 0.00000 + C 4.90013 2.59058 10.52536 0.02155 0.01688 -0.00476 916.21382 390.73050 -609.17464 -0.00051 0.00000 0.00000 0.00000 + C 2.81399 3.79218 10.43740 -0.02233 0.01628 -0.01646 585.51218 -90.45312 -1213.01205 0.00520 0.00000 0.00000 0.00000 + C 4.21232 3.83863 10.58411 -0.00700 -0.01073 -0.01172 -753.07053 564.76122 356.10282 -0.00270 0.00000 0.00000 0.00000 + C 2.16706 -0.12171 -0.40888 0.02530 -0.02015 0.00929 -1589.88859 -612.37624 -407.69362 -0.03392 0.00000 0.00000 0.00000 + C 5.04389 -0.12268 -0.43777 -0.03751 0.04704 0.01509 -576.02128 119.59477 944.27152 -0.01688 0.00000 0.00000 0.00000 + C 2.92814 1.13030 -0.42529 -0.07732 -0.04645 -0.00258 672.80798 607.05405 -441.22859 0.02828 0.00000 0.00000 0.00000 + C 4.27157 1.14635 -0.38429 0.08660 -0.00834 -0.00860 -654.29426 -550.87396 -450.65594 -0.00058 0.00000 0.00000 0.00000 + C 6.32803 0.09815 10.60476 0.01992 0.01883 -0.02496 -400.75190 113.48176 -1605.90604 -0.01220 0.00000 0.00000 0.00000 + C 0.69185 0.14133 10.28748 -0.01926 0.02856 0.00560 521.00257 -16.80532 1336.08984 0.00783 0.00000 0.00000 0.00000 + C 7.04134 1.34572 10.42031 0.01129 -0.01009 0.00799 611.94884 414.66368 -1229.01745 0.00307 0.00000 0.00000 0.00000 + C -0.02484 1.39958 10.28886 -0.02803 -0.02304 0.00436 -22.77445 672.24986 724.82198 -0.02112 0.00000 0.00000 0.00000 + C 2.17763 2.31239 -0.46902 0.01355 0.00847 0.02298 581.26730 -111.53512 3.07922 0.00804 0.00000 0.00000 0.00000 + C 4.99163 2.39895 -0.37126 0.01812 -0.04613 -0.00377 168.21388 282.86044 -167.24835 -0.01073 0.00000 0.00000 0.00000 + C 2.91663 3.50921 -0.32801 -0.06238 0.07281 -0.01949 -531.78918 -289.31788 812.99600 -0.00658 0.00000 0.00000 0.00000 + C 4.29400 3.63519 -0.35310 0.02830 -0.05112 -0.00186 -536.31492 -224.18803 765.64351 0.02876 0.00000 0.00000 0.00000 + C 6.32007 2.56186 10.47165 0.02886 0.02058 0.00555 -96.34954 -1159.10401 193.37150 0.00515 0.00000 0.00000 0.00000 + C 0.64273 2.64115 10.23663 0.04655 -0.03732 -0.00098 -89.62022 797.99307 48.30674 0.01431 0.00000 0.00000 0.00000 + C 7.09482 3.79785 10.49889 -0.03754 0.00842 -0.00056 1145.68582 -418.15688 416.97164 -0.01795 0.00000 0.00000 0.00000 + C 0.00214 3.85219 10.34959 -0.05238 -0.00210 -0.00099 1.28834 -125.03550 451.33798 0.01599 0.00000 0.00000 0.00000 +32 +time= 574.000 (fs) Energy= -186.52288 (Hartree) Temperature= 638.818 (Given Temp.= 641.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.44856 -0.15793 -0.43397 -0.02048 0.04147 -0.00229 594.17784 264.98614 -92.40629 0.01032 0.00000 0.00000 0.00000 + C 0.74242 -0.14355 -0.41482 0.00392 -0.02696 -0.01350 345.54721 4.60090 -1044.91964 0.01035 0.00000 0.00000 0.00000 + C 7.13162 1.10082 -0.51401 0.00613 -0.03769 0.00672 -811.24200 -769.01264 866.24714 0.00898 0.00000 0.00000 0.00000 + C 0.01949 1.04768 -0.53670 0.01859 0.03980 0.02081 -135.22714 1161.05232 -168.59253 0.00037 0.00000 0.00000 0.00000 + C 2.08382 0.10541 10.35705 0.03000 0.00879 0.00447 844.38336 -474.72332 -4.12905 0.00808 0.00000 0.00000 0.00000 + C 4.88353 0.17657 10.58118 0.04426 -0.05189 -0.00072 49.84605 299.11080 725.95044 0.00760 0.00000 0.00000 0.00000 + C 2.79543 1.33797 10.41319 -0.01098 0.01553 -0.02789 1715.11124 -558.44570 66.55544 -0.00841 0.00000 0.00000 0.00000 + C 4.22157 1.36766 10.42409 -0.02960 0.02015 0.02165 -660.76098 156.69651 569.61340 0.01499 0.00000 0.00000 0.00000 + C 6.42555 2.27457 -0.42935 -0.01411 0.08592 0.00718 -499.23297 -61.09007 -632.81820 -0.01080 0.00000 0.00000 0.00000 + C 0.75858 2.29178 -0.41980 -0.01102 -0.00885 -0.01935 -1072.33394 858.10619 441.68738 -0.01459 0.00000 0.00000 0.00000 + C 7.14309 3.58859 -0.35947 0.00986 -0.08536 -0.01773 280.25662 -346.08420 -1112.56279 -0.00157 0.00000 0.00000 0.00000 + C 0.04099 3.50518 -0.41354 0.00575 0.03260 0.00808 -370.47546 -396.34061 -283.04258 0.00157 0.00000 0.00000 0.00000 + C 2.09458 2.58324 10.22059 0.00003 -0.00497 0.03205 -45.09796 -447.65616 852.50645 -0.01954 0.00000 0.00000 0.00000 + C 4.91066 2.59540 10.51876 0.00543 0.01327 -0.00211 1052.80383 481.55803 -659.46118 -0.00594 0.00000 0.00000 0.00000 + C 2.81919 3.79192 10.42397 -0.02997 0.01143 -0.01223 519.82366 -25.97144 -1342.73496 0.01084 0.00000 0.00000 0.00000 + C 4.20412 3.84410 10.58735 0.01066 -0.01573 -0.01314 -820.00213 547.22045 324.04327 -0.00311 0.00000 0.00000 0.00000 + C 2.15145 -0.12899 -0.41277 0.04216 -0.01120 0.00983 -1561.34838 -728.03202 -388.49527 -0.03329 0.00000 0.00000 0.00000 + C 5.03626 -0.11943 -0.42722 -0.02798 0.03879 0.01236 -763.43755 324.81213 1054.91035 -0.01913 0.00000 0.00000 0.00000 + C 2.93192 1.13470 -0.43003 -0.08842 -0.05530 -0.00217 378.45073 440.24891 -473.98911 0.02637 0.00000 0.00000 0.00000 + C 4.26837 1.14021 -0.38938 0.09296 -0.00171 -0.00596 -319.75736 -613.46232 -509.39047 0.00280 0.00000 0.00000 0.00000 + C 6.32467 0.10013 10.58685 0.02847 0.01428 -0.02041 -336.19268 198.86729 -1791.09095 -0.01600 0.00000 0.00000 0.00000 + C 0.69650 0.14237 10.30174 -0.02044 0.02985 0.00328 465.13557 103.33201 1425.87217 0.00136 0.00000 0.00000 0.00000 + C 7.04825 1.34965 10.40776 0.00415 -0.01939 0.01111 690.03784 392.42290 -1255.95884 0.00687 0.00000 0.00000 0.00000 + C -0.02627 1.40566 10.29665 -0.01967 -0.02692 0.00207 -142.70198 607.87981 779.11802 -0.02082 0.00000 0.00000 0.00000 + C 2.18431 2.31158 -0.46802 -0.00092 0.01045 0.02332 667.38864 -81.17377 100.60899 0.00677 0.00000 0.00000 0.00000 + C 4.99416 2.39997 -0.37318 0.01149 -0.04870 -0.00367 253.29731 101.38174 -191.49722 -0.01056 0.00000 0.00000 0.00000 + C 2.90841 3.50926 -0.32031 -0.05661 0.07120 -0.02101 -822.40354 4.85867 770.63678 -0.00422 0.00000 0.00000 0.00000 + C 4.28957 3.63068 -0.34514 0.02886 -0.04451 -0.00248 -442.96316 -451.88392 795.64503 0.02664 0.00000 0.00000 0.00000 + C 6.32028 2.55057 10.47391 0.03544 0.03472 0.00354 21.12046 -1129.24886 226.46484 0.00876 0.00000 0.00000 0.00000 + C 0.64377 2.64794 10.23710 0.04901 -0.04626 0.00104 103.13185 679.31879 46.53572 0.01491 0.00000 0.00000 0.00000 + C 7.10525 3.79382 10.50324 -0.05263 0.01099 -0.00189 1043.25050 -403.17750 435.23385 -0.02078 0.00000 0.00000 0.00000 + C -0.00007 3.85079 10.35429 -0.04421 0.00620 -0.00098 -220.58550 -140.15106 469.45980 0.02118 0.00000 0.00000 0.00000 +32 +time= 575.000 (fs) Energy= -186.52557 (Hartree) Temperature= 723.724 (Given Temp.= 641.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.45393 -0.15339 -0.43504 -0.03195 0.02698 -0.00008 536.82408 453.81591 -106.70371 0.00883 0.00000 0.00000 0.00000 + C 0.74621 -0.14465 -0.42636 -0.01279 -0.01956 -0.01152 379.23740 -109.38902 -1153.84595 0.00898 0.00000 0.00000 0.00000 + C 7.12337 1.09115 -0.50464 0.01511 -0.02028 0.00323 -825.46345 -966.78237 937.61861 0.01181 0.00000 0.00000 0.00000 + C 0.01886 1.06155 -0.53759 0.01518 0.02419 0.02140 -63.18142 1387.17572 -88.76354 -0.00488 0.00000 0.00000 0.00000 + C 2.09395 0.10080 10.35720 0.02198 0.01335 0.00398 1013.27262 -460.98008 14.61715 0.00660 0.00000 0.00000 0.00000 + C 4.88592 0.17751 10.58877 0.03774 -0.04759 -0.00443 239.81243 94.07452 758.85702 0.00600 0.00000 0.00000 0.00000 + C 2.81296 1.33276 10.41271 -0.03335 0.01922 -0.02632 1753.51760 -520.30580 -48.31712 -0.00467 0.00000 0.00000 0.00000 + C 4.21338 1.37016 10.43099 -0.00455 0.02126 0.02012 -818.89043 249.83316 689.54389 0.01868 0.00000 0.00000 0.00000 + C 6.41971 2.27757 -0.43569 -0.00716 0.07761 0.00789 -583.75763 299.93307 -633.74895 -0.01078 0.00000 0.00000 0.00000 + C 0.74685 2.30041 -0.41598 0.00580 -0.01776 -0.02072 -1172.15880 863.09894 381.57821 -0.01243 0.00000 0.00000 0.00000 + C 7.14645 3.58134 -0.37190 0.00074 -0.07542 -0.01568 335.90949 -724.90732 -1242.75658 -0.00281 0.00000 0.00000 0.00000 + C 0.03735 3.50240 -0.41617 0.00676 0.04125 0.00664 -364.45832 -277.84199 -262.83031 0.00631 0.00000 0.00000 0.00000 + C 2.09410 2.57833 10.23090 0.00526 -0.00296 0.02793 -47.23309 -490.86403 1030.50755 -0.02411 0.00000 0.00000 0.00000 + C 4.92194 2.60102 10.51175 -0.01120 0.00862 0.00081 1127.92000 561.64195 -701.06199 -0.01112 0.00000 0.00000 0.00000 + C 2.82338 3.79213 10.40936 -0.03626 0.00589 -0.00743 418.57167 21.16259 -1461.02341 0.01594 0.00000 0.00000 0.00000 + C 4.19597 3.84918 10.59020 0.02855 -0.02017 -0.01450 -815.45834 507.67046 284.42142 -0.00296 0.00000 0.00000 0.00000 + C 2.13685 -0.13710 -0.41643 0.05741 -0.00194 0.01007 -1460.07499 -811.53090 -366.10118 -0.02997 0.00000 0.00000 0.00000 + C 5.02706 -0.11438 -0.41563 -0.01672 0.02717 0.00918 -919.79681 505.25229 1159.52600 -0.01996 0.00000 0.00000 0.00000 + C 2.93215 1.13698 -0.43509 -0.09020 -0.06097 -0.00133 22.56633 227.73904 -506.66357 0.02217 0.00000 0.00000 0.00000 + C 4.26895 1.13370 -0.39498 0.08936 0.00471 -0.00328 58.23615 -651.09815 -559.87005 0.00555 0.00000 0.00000 0.00000 + C 6.32234 0.10283 10.56718 0.03557 0.00911 -0.01509 -232.21483 269.22475 -1966.26364 -0.01932 0.00000 0.00000 0.00000 + C 0.70051 0.14472 10.31684 -0.02056 0.02876 0.00085 401.55937 234.92079 1510.38570 -0.00535 0.00000 0.00000 0.00000 + C 7.05566 1.35295 10.39504 -0.00345 -0.02734 0.01387 741.75519 329.69697 -1271.06246 0.01025 0.00000 0.00000 0.00000 + C -0.02860 1.41090 10.30492 -0.00968 -0.02980 -0.00028 -233.14506 523.92020 826.47529 -0.01928 0.00000 0.00000 0.00000 + C 2.19127 2.31117 -0.46597 -0.01616 0.01202 0.02321 696.51777 -40.90133 204.41403 0.00569 0.00000 0.00000 0.00000 + C 4.99730 2.39897 -0.37534 0.00420 -0.04847 -0.00348 314.49745 -99.93863 -216.54613 -0.00871 0.00000 0.00000 0.00000 + C 2.89738 3.51233 -0.31311 -0.04563 0.06593 -0.02220 -1102.98338 306.75721 719.77561 -0.00210 0.00000 0.00000 0.00000 + C 4.28615 3.62405 -0.33689 0.02622 -0.03547 -0.00309 -342.63252 -662.86100 824.55808 0.02229 0.00000 0.00000 0.00000 + C 6.32200 2.54019 10.47644 0.04023 0.04736 0.00160 172.31378 -1038.07354 252.69025 0.01187 0.00000 0.00000 0.00000 + C 0.64692 2.65311 10.23763 0.04789 -0.05229 0.00357 315.87828 516.95487 53.26403 0.01445 0.00000 0.00000 0.00000 + C 7.11397 3.79005 10.50773 -0.06584 0.01347 -0.00358 871.90911 -376.59127 448.78931 -0.02232 0.00000 0.00000 0.00000 + C -0.00426 3.84958 10.35917 -0.03246 0.01312 -0.00115 -418.84965 -120.80699 488.53640 0.02532 0.00000 0.00000 0.00000 +32 +time= 576.000 (fs) Energy= -186.52662 (Hartree) Temperature= 810.511 (Given Temp.= 641.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.45821 -0.14749 -0.43616 -0.04157 0.00780 0.00231 427.68949 590.21685 -112.25668 0.00713 0.00000 0.00000 0.00000 + C 0.74965 -0.14662 -0.43895 -0.02956 -0.01069 -0.00915 343.57083 -197.58504 -1258.93869 0.00672 0.00000 0.00000 0.00000 + C 7.11535 1.08015 -0.49467 0.02373 0.00209 -0.00040 -801.69916 -1099.83068 997.00524 0.01422 0.00000 0.00000 0.00000 + C 0.01884 1.07712 -0.53761 0.01079 0.00606 0.02142 -1.99118 1557.25718 -2.46387 -0.00988 0.00000 0.00000 0.00000 + C 2.10551 0.09653 10.35752 0.01127 0.01809 0.00328 1155.75856 -426.91401 32.14263 0.00461 0.00000 0.00000 0.00000 + C 4.89004 0.17648 10.59654 0.02940 -0.04000 -0.00840 411.34250 -102.89061 777.08870 0.00345 0.00000 0.00000 0.00000 + C 2.82994 1.32812 10.41109 -0.05654 0.02203 -0.02401 1697.76129 -464.27506 -162.17489 0.00034 0.00000 0.00000 0.00000 + C 4.20460 1.37368 10.43907 0.02454 0.01991 0.01842 -878.07682 352.06767 808.36219 0.02178 0.00000 0.00000 0.00000 + C 6.41329 2.28400 -0.44200 0.00217 0.06354 0.00840 -642.56863 643.25727 -631.24694 -0.01033 0.00000 0.00000 0.00000 + C 0.73481 2.30871 -0.41286 0.02255 -0.02533 -0.02143 -1204.74688 829.94312 312.39080 -0.00934 0.00000 0.00000 0.00000 + C 7.15000 3.57054 -0.38560 -0.01004 -0.05944 -0.01320 355.40212 -1079.69269 -1369.80214 -0.00445 0.00000 0.00000 0.00000 + C 0.03381 3.50124 -0.41865 0.00738 0.04811 0.00480 -353.60013 -116.68044 -247.54347 0.01081 0.00000 0.00000 0.00000 + C 2.09383 2.57306 10.24289 0.01013 -0.00028 0.02279 -27.28081 -527.33874 1199.01752 -0.02761 0.00000 0.00000 0.00000 + C 4.93329 2.60727 10.50443 -0.02664 0.00340 0.00396 1135.47050 625.53841 -731.85610 -0.01568 0.00000 0.00000 0.00000 + C 2.82623 3.79261 10.39372 -0.04009 0.00001 -0.00211 285.40246 47.13139 -1563.74606 0.02010 0.00000 0.00000 0.00000 + C 4.18862 3.85365 10.59256 0.04500 -0.02387 -0.01586 -734.32166 447.00300 236.86922 -0.00237 0.00000 0.00000 0.00000 + C 2.12397 -0.14570 -0.41984 0.06985 0.00783 0.01000 -1288.12554 -859.32537 -341.31807 -0.02419 0.00000 0.00000 0.00000 + C 5.01671 -0.10793 -0.40308 -0.00405 0.01243 0.00568 -1035.44947 644.97027 1254.92127 -0.01917 0.00000 0.00000 0.00000 + C 2.92856 1.13678 -0.44046 -0.08274 -0.06339 -0.00005 -358.35298 -19.40556 -537.02635 0.01573 0.00000 0.00000 0.00000 + C 4.27335 1.12708 -0.40099 0.07557 0.01127 -0.00073 439.55520 -662.88224 -601.09864 0.00764 0.00000 0.00000 0.00000 + C 6.32142 0.10604 10.54592 0.04061 0.00359 -0.00897 -92.87004 320.93749 -2126.07039 -0.02199 0.00000 0.00000 0.00000 + C 0.70386 0.14840 10.33272 -0.01977 0.02545 -0.00173 334.06286 368.18651 1587.61703 -0.01185 0.00000 0.00000 0.00000 + C 7.06330 1.35525 10.38230 -0.01113 -0.03325 0.01618 763.29860 229.98518 -1274.31038 0.01309 0.00000 0.00000 0.00000 + C -0.03146 1.41513 10.31357 0.00152 -0.03163 -0.00259 -285.51037 423.27025 865.55502 -0.01657 0.00000 0.00000 0.00000 + C 2.19789 2.31125 -0.46285 -0.03094 0.01285 0.02259 662.01168 7.99727 312.64414 0.00499 0.00000 0.00000 0.00000 + C 5.00078 2.39587 -0.37776 -0.00355 -0.04553 -0.00319 347.63370 -310.08973 -241.87232 -0.00554 0.00000 0.00000 0.00000 + C 2.88388 3.51834 -0.30650 -0.03011 0.05682 -0.02294 -1350.02408 600.95923 660.82353 -0.00017 0.00000 0.00000 0.00000 + C 4.28366 3.61559 -0.32838 0.02076 -0.02446 -0.00377 -248.30262 -845.39852 851.63032 0.01583 0.00000 0.00000 0.00000 + C 6.32551 2.53131 10.47916 0.04258 0.05782 -0.00027 351.10328 -888.09755 271.74343 0.01416 0.00000 0.00000 0.00000 + C 0.65227 2.65632 10.23834 0.04300 -0.05478 0.00663 534.08583 320.70131 70.97441 0.01298 0.00000 0.00000 0.00000 + C 7.12032 3.78668 10.51228 -0.07616 0.01576 -0.00561 635.54293 -337.89004 455.47928 -0.02250 0.00000 0.00000 0.00000 + C -0.01002 3.84887 10.36425 -0.01780 0.01774 -0.00156 -576.77149 -71.12613 507.46024 0.02806 0.00000 0.00000 0.00000 +32 +time= 577.000 (fs) Energy= -186.52456 (Hartree) Temperature= 886.473 (Given Temp.= 640.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46093 -0.14098 -0.43724 -0.04927 -0.01393 0.00460 271.92076 651.08430 -107.84145 0.00513 0.00000 0.00000 0.00000 + C 0.75199 -0.14914 -0.45252 -0.04436 -0.00116 -0.00640 234.64136 -252.15771 -1357.07307 0.00349 0.00000 0.00000 0.00000 + C 7.10796 1.06872 -0.48424 0.03190 0.02724 -0.00413 -739.11484 -1142.84044 1042.26150 0.01598 0.00000 0.00000 0.00000 + C 0.01927 1.09368 -0.53673 0.00547 -0.01358 0.02073 43.53837 1656.34615 88.01152 -0.01408 0.00000 0.00000 0.00000 + C 2.11809 0.09282 10.35799 -0.00145 0.02281 0.00248 1257.93948 -370.46354 47.46082 0.00249 0.00000 0.00000 0.00000 + C 4.89559 0.17371 10.60432 0.02037 -0.03004 -0.01249 555.14615 -276.99966 778.13338 0.00026 0.00000 0.00000 0.00000 + C 2.84533 1.32419 10.40837 -0.07843 0.02392 -0.02107 1538.51355 -392.91309 -271.48248 0.00598 0.00000 0.00000 0.00000 + C 4.19645 1.37821 10.44832 0.05463 0.01658 0.01652 -815.66059 452.93967 924.38273 0.02415 0.00000 0.00000 0.00000 + C 6.40665 2.29343 -0.44826 0.01261 0.04488 0.00884 -663.70024 942.48997 -625.53947 -0.00925 0.00000 0.00000 0.00000 + C 0.72315 2.31633 -0.41050 0.03822 -0.03052 -0.02138 -1166.14004 761.89352 236.37773 -0.00562 0.00000 0.00000 0.00000 + C 7.15330 3.55672 -0.40050 -0.02096 -0.03866 -0.01020 329.65848 -1382.14003 -1490.33458 -0.00607 0.00000 0.00000 0.00000 + C 0.03042 3.50205 -0.42104 0.00772 0.05240 0.00261 -339.04993 81.41347 -238.98481 0.01457 0.00000 0.00000 0.00000 + C 2.09397 2.56752 10.25641 0.01428 0.00290 0.01683 14.26642 -553.36640 1351.95939 -0.02970 0.00000 0.00000 0.00000 + C 4.94405 2.61397 10.49694 -0.03937 -0.00213 0.00729 1076.25676 669.41990 -749.66229 -0.01930 0.00000 0.00000 0.00000 + C 2.82752 3.79310 10.37726 -0.04042 -0.00574 0.00380 129.18905 49.40311 -1646.48373 0.02292 0.00000 0.00000 0.00000 + C 4.18284 3.85732 10.59437 0.05827 -0.02677 -0.01741 -578.52989 367.08176 180.85526 -0.00152 0.00000 0.00000 0.00000 + C 2.11343 -0.15436 -0.42299 0.07784 0.01838 0.00951 -1053.28647 -866.68649 -315.16381 -0.01641 0.00000 0.00000 0.00000 + C 5.00569 -0.10065 -0.38970 0.00952 -0.00503 0.00200 -1101.45062 728.00187 1338.06089 -0.01681 0.00000 0.00000 0.00000 + C 2.92131 1.13390 -0.44609 -0.06798 -0.06243 0.00155 -725.42094 -288.59578 -562.63198 0.00739 0.00000 0.00000 0.00000 + C 4.28115 1.12061 -0.40732 0.05319 0.01811 0.00166 780.09034 -646.45066 -632.60671 0.00935 0.00000 0.00000 0.00000 + C 6.32216 0.10955 10.52328 0.04305 -0.00211 -0.00216 74.58546 351.25986 -2264.36548 -0.02389 0.00000 0.00000 0.00000 + C 0.70652 0.15333 10.34927 -0.01827 0.02017 -0.00449 266.12538 493.27566 1655.11305 -0.01764 0.00000 0.00000 0.00000 + C 7.07082 1.35625 10.36964 -0.01846 -0.03655 0.01806 752.17730 100.11855 -1265.99196 0.01524 0.00000 0.00000 0.00000 + C -0.03438 1.41823 10.32253 0.01319 -0.03257 -0.00478 -292.54644 309.35611 895.33426 -0.01288 0.00000 0.00000 0.00000 + C 2.20352 2.31188 -0.45862 -0.04427 0.01269 0.02145 562.25612 62.76335 422.91637 0.00454 0.00000 0.00000 0.00000 + C 5.00427 2.39069 -0.38043 -0.01155 -0.03994 -0.00281 348.97794 -517.41008 -266.85105 -0.00170 0.00000 0.00000 0.00000 + C 2.86847 3.52703 -0.30055 -0.01112 0.04374 -0.02314 -1541.13826 869.75122 594.83193 0.00180 0.00000 0.00000 0.00000 + C 4.28194 3.60570 -0.31962 0.01324 -0.01219 -0.00450 -172.18941 -988.78862 875.76822 0.00767 0.00000 0.00000 0.00000 + C 6.33099 2.52445 10.48199 0.04194 0.06549 -0.00205 547.83992 -685.26983 283.36582 0.01540 0.00000 0.00000 0.00000 + C 0.65968 2.65736 10.23936 0.03447 -0.05342 0.01013 741.23068 103.99638 102.31841 0.01072 0.00000 0.00000 0.00000 + C 7.12375 3.78380 10.51681 -0.08247 0.01779 -0.00808 343.20131 -287.12474 453.15259 -0.02134 0.00000 0.00000 0.00000 + C -0.01682 3.84888 10.36949 -0.00148 0.01968 -0.00208 -679.32714 0.61223 524.70902 0.02910 0.00000 0.00000 0.00000 +32 +time= 578.000 (fs) Energy= -186.51878 (Hartree) Temperature= 940.920 (Given Temp.= 640.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46169 -0.13476 -0.43818 -0.05487 -0.03544 0.00650 75.80613 621.37175 -93.36319 0.00269 0.00000 0.00000 0.00000 + C 0.75257 -0.15183 -0.46697 -0.05513 0.00840 -0.00331 57.62769 -268.38201 -1445.09371 -0.00068 0.00000 0.00000 0.00000 + C 7.10159 1.05793 -0.47353 0.03911 0.05207 -0.00779 -637.42198 -1078.93368 1071.39856 0.01682 0.00000 0.00000 0.00000 + C 0.01996 1.11042 -0.53494 -0.00054 -0.03359 0.01936 68.60611 1673.18007 179.45868 -0.01694 0.00000 0.00000 0.00000 + C 2.13117 0.08992 10.35859 -0.01533 0.02711 0.00166 1308.18346 -290.66193 59.94039 0.00075 0.00000 0.00000 0.00000 + C 4.90225 0.16954 10.61192 0.01185 -0.01881 -0.01654 666.13884 -416.41032 760.09945 -0.00313 0.00000 0.00000 0.00000 + C 2.85808 1.32110 10.40464 -0.09582 0.02497 -0.01759 1275.93148 -309.38922 -372.81689 0.01146 0.00000 0.00000 0.00000 + C 4.19023 1.38364 10.45867 0.08160 0.01183 0.01437 -621.30462 543.32458 1035.55114 0.02551 0.00000 0.00000 0.00000 + C 6.40025 2.30517 -0.45442 0.02251 0.02293 0.00931 -640.16600 1174.43852 -616.31155 -0.00730 0.00000 0.00000 0.00000 + C 0.71258 2.32300 -0.40893 0.05196 -0.03240 -0.02062 -1056.87390 667.04170 156.46164 -0.00160 0.00000 0.00000 0.00000 + C 7.15586 3.54065 -0.41650 -0.03037 -0.01444 -0.00668 255.83378 -1607.50013 -1600.37917 -0.00705 0.00000 0.00000 0.00000 + C 0.02720 3.50512 -0.42342 0.00785 0.05330 0.00018 -321.61695 306.56650 -238.77571 0.01715 0.00000 0.00000 0.00000 + C 2.09473 2.56186 10.27124 0.01753 0.00637 0.01017 75.26894 -565.93047 1483.58074 -0.03004 0.00000 0.00000 0.00000 + C 4.95363 2.62087 10.48941 -0.04813 -0.00770 0.01069 958.05136 690.41009 -752.55291 -0.02172 0.00000 0.00000 0.00000 + C 2.82716 3.79337 10.36022 -0.03661 -0.01093 0.01025 -35.87426 27.35622 -1704.36229 0.02410 0.00000 0.00000 0.00000 + C 4.17926 3.86002 10.59553 0.06693 -0.02875 -0.01931 -358.13667 270.37800 115.26672 -0.00060 0.00000 0.00000 0.00000 + C 2.10572 -0.16264 -0.42588 0.07969 0.02986 0.00854 -771.47555 -827.84373 -289.19987 -0.00740 0.00000 0.00000 0.00000 + C 4.99459 -0.09326 -0.37564 0.02347 -0.02433 -0.00171 -1110.57751 739.38212 1406.35719 -0.01309 0.00000 0.00000 0.00000 + C 2.91086 1.12824 -0.45190 -0.04887 -0.05774 0.00338 -1045.31183 -565.44937 -581.41498 -0.00224 0.00000 0.00000 0.00000 + C 4.29155 1.11462 -0.41386 0.02524 0.02502 0.00385 1039.91563 -598.86807 -654.05960 0.01102 0.00000 0.00000 0.00000 + C 6.32476 0.11313 10.49953 0.04257 -0.00768 0.00500 259.91248 358.10146 -2375.10684 -0.02493 0.00000 0.00000 0.00000 + C 0.70852 0.15934 10.36637 -0.01634 0.01328 -0.00747 200.80982 600.67332 1710.21330 -0.02235 0.00000 0.00000 0.00000 + C 7.07790 1.35575 10.35718 -0.02484 -0.03684 0.01958 707.86774 -49.90908 -1246.52756 0.01662 0.00000 0.00000 0.00000 + C -0.03688 1.42008 10.33168 0.02440 -0.03259 -0.00674 -249.89518 185.56023 915.15647 -0.00847 0.00000 0.00000 0.00000 + C 2.20752 2.31307 -0.45329 -0.05525 0.01125 0.01978 400.32737 119.22088 532.42155 0.00401 0.00000 0.00000 0.00000 + C 5.00743 2.38360 -0.38334 -0.01926 -0.03198 -0.00228 315.77380 -709.45169 -290.79314 0.00204 0.00000 0.00000 0.00000 + C 2.85189 3.53797 -0.29532 0.01003 0.02663 -0.02268 -1657.23539 1093.65646 523.57457 0.00411 0.00000 0.00000 0.00000 + C 4.28070 3.59486 -0.31066 0.00462 0.00046 -0.00535 -123.93073 -1084.64564 895.88296 -0.00156 0.00000 0.00000 0.00000 + C 6.33849 2.52006 10.48486 0.03801 0.06988 -0.00379 749.68275 -439.15044 287.30452 0.01553 0.00000 0.00000 0.00000 + C 0.66888 2.65619 10.24086 0.02286 -0.04862 0.01389 920.15234 -117.16108 149.60898 0.00798 0.00000 0.00000 0.00000 + C 7.12385 3.78156 10.52121 -0.08365 0.01958 -0.01101 9.96606 -224.80486 439.18255 -0.01896 0.00000 0.00000 0.00000 + C -0.02398 3.84972 10.37489 0.01492 0.01897 -0.00259 -716.03524 83.82982 539.29796 0.02825 0.00000 0.00000 0.00000 +32 +time= 579.000 (fs) Energy= -186.50985 (Hartree) Temperature= 970.250 (Given Temp.= 640.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.46016 -0.12978 -0.43888 -0.05772 -0.05350 0.00791 -152.63744 497.82430 -69.99655 -0.00034 0.00000 0.00000 0.00000 + C 0.75084 -0.15427 -0.48217 -0.06036 0.01754 0.00017 -172.70229 -244.18327 -1519.83554 -0.00556 0.00000 0.00000 0.00000 + C 7.09660 1.04889 -0.46270 0.04446 0.07312 -0.01132 -499.08330 -904.42415 1083.35387 0.01635 0.00000 0.00000 0.00000 + C 0.02065 1.12643 -0.53225 -0.00687 -0.05286 0.01735 69.18190 1601.60041 268.59323 -0.01807 0.00000 0.00000 0.00000 + C 2.14415 0.08803 10.35928 -0.02937 0.03038 0.00094 1298.33933 -188.44852 69.34485 -0.00018 0.00000 0.00000 0.00000 + C 4.90969 0.16441 10.61914 0.00479 -0.00720 -0.02053 744.10838 -513.29396 722.03503 -0.00626 0.00000 0.00000 0.00000 + C 2.86733 1.31893 10.40002 -0.10502 0.02544 -0.01353 924.98985 -216.98637 -462.85469 0.01596 0.00000 0.00000 0.00000 + C 4.18720 1.38980 10.47007 0.10089 0.00611 0.01175 -302.93348 616.06059 1139.54056 0.02551 0.00000 0.00000 0.00000 + C 6.39453 2.31837 -0.46045 0.03027 -0.00114 0.00987 -572.02293 1320.49373 -603.01557 -0.00430 0.00000 0.00000 0.00000 + C 0.70376 2.32859 -0.40817 0.06299 -0.03036 -0.01919 -881.91184 558.24125 75.85444 0.00238 0.00000 0.00000 0.00000 + C 7.15724 3.52329 -0.43346 -0.03686 0.01187 -0.00276 138.34101 -1735.92677 -1695.88523 -0.00682 0.00000 0.00000 0.00000 + C 0.02418 3.51056 -0.42590 0.00770 0.05022 -0.00240 -302.01292 544.43865 -248.18689 0.01833 0.00000 0.00000 0.00000 + C 2.09625 2.55624 10.28713 0.01964 0.00992 0.00311 152.41181 -562.81234 1588.62418 -0.02836 0.00000 0.00000 0.00000 + C 4.96158 2.62774 10.48202 -0.05216 -0.01328 0.01410 795.07909 686.85605 -739.13104 -0.02273 0.00000 0.00000 0.00000 + C 2.82524 3.79320 10.34289 -0.02872 -0.01496 0.01723 -191.93812 -17.62288 -1732.76480 0.02340 0.00000 0.00000 0.00000 + C 4.17835 3.86163 10.59591 0.07014 -0.02976 -0.02165 -90.67372 160.33966 38.45800 0.00027 0.00000 0.00000 0.00000 + C 2.10104 -0.17001 -0.42854 0.07423 0.04217 0.00692 -467.46273 -736.54928 -265.41709 0.00198 0.00000 0.00000 0.00000 + C 4.98400 -0.08658 -0.36106 0.03699 -0.04413 -0.00531 -1058.12102 667.70840 1458.00316 -0.00840 0.00000 0.00000 0.00000 + C 2.89790 1.11991 -0.45782 -0.02835 -0.04909 0.00533 -1295.49096 -832.93938 -591.69318 -0.01230 0.00000 0.00000 0.00000 + C 4.30345 1.10944 -0.42051 -0.00483 0.03112 0.00578 1190.07860 -518.41060 -665.40298 0.01280 0.00000 0.00000 0.00000 + C 6.32927 0.11654 10.47499 0.03896 -0.01295 0.01245 450.49780 340.71486 -2453.80805 -0.02501 0.00000 0.00000 0.00000 + C 0.70993 0.16616 10.38387 -0.01411 0.00504 -0.01070 140.25872 681.93864 1750.30666 -0.02566 0.00000 0.00000 0.00000 + C 7.08422 1.35367 10.34501 -0.02968 -0.03392 0.02086 632.69894 -207.53326 -1216.34245 0.01710 0.00000 0.00000 0.00000 + C -0.03846 1.42064 10.34093 0.03411 -0.03168 -0.00840 -157.38973 55.78318 924.98653 -0.00364 0.00000 0.00000 0.00000 + C 2.20936 2.31479 -0.44691 -0.06331 0.00846 0.01764 183.89258 171.69460 638.11720 0.00302 0.00000 0.00000 0.00000 + C 5.00990 2.37486 -0.38647 -0.02609 -0.02192 -0.00165 247.69255 -874.24302 -312.77959 0.00499 0.00000 0.00000 0.00000 + C 2.83505 3.55049 -0.29082 0.03187 0.00582 -0.02155 -1684.48173 1251.97073 449.68077 0.00689 0.00000 0.00000 0.00000 + C 4.27961 3.58358 -0.30155 -0.00403 0.01264 -0.00630 -109.64981 -1128.21660 910.73878 -0.01095 0.00000 0.00000 0.00000 + C 6.34791 2.51844 10.48770 0.03073 0.07066 -0.00563 941.57998 -162.58394 283.23847 0.01467 0.00000 0.00000 0.00000 + C 0.67943 2.65291 10.24300 0.00903 -0.04110 0.01774 1055.24528 -327.32763 214.38592 0.00509 0.00000 0.00000 0.00000 + C 7.12043 3.78004 10.52532 -0.07889 0.02122 -0.01441 -342.76606 -151.58372 410.99015 -0.01555 0.00000 0.00000 0.00000 + C -0.03081 3.85139 10.38040 0.02963 0.01616 -0.00287 -683.11776 167.42064 550.86185 0.02540 0.00000 0.00000 0.00000 +32 +time= 580.000 (fs) Energy= -186.49921 (Hartree) Temperature= 978.836 (Given Temp.= 639.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.45614 -0.12687 -0.43927 -0.05703 -0.06518 0.00876 -401.85515 291.64483 -39.50434 -0.00413 0.00000 0.00000 0.00000 + C 0.74651 -0.15607 -0.49795 -0.05930 0.02588 0.00409 -433.83329 -179.73187 -1578.22725 -0.01072 0.00000 0.00000 0.00000 + C 7.09329 1.04258 -0.45192 0.04671 0.08723 -0.01458 -331.06128 -631.35497 1077.56353 0.01424 0.00000 0.00000 0.00000 + C 0.02108 1.14084 -0.52873 -0.01299 -0.06993 0.01484 42.92330 1440.99127 352.03497 -0.01743 0.00000 0.00000 0.00000 + C 2.15640 0.08735 10.36004 -0.04264 0.03214 0.00033 1224.93794 -67.73909 75.89064 -0.00006 0.00000 0.00000 0.00000 + C 4.91762 0.15877 10.62577 -0.00032 0.00414 -0.02449 793.15772 -563.58185 663.40436 -0.00881 0.00000 0.00000 0.00000 + C 2.87252 1.31775 10.39464 -0.10316 0.02557 -0.00876 518.26553 -118.18191 -537.98003 0.01886 0.00000 0.00000 0.00000 + C 4.18831 1.39646 10.48240 0.10896 -0.00043 0.00835 110.52266 665.73058 1233.17652 0.02387 0.00000 0.00000 0.00000 + C 6.38986 2.33204 -0.46630 0.03457 -0.02618 0.01060 -466.66371 1366.92919 -584.93173 -0.00024 0.00000 0.00000 0.00000 + C 0.69725 2.33311 -0.40819 0.07064 -0.02468 -0.01725 -650.67923 451.92809 -2.19071 0.00599 0.00000 0.00000 0.00000 + C 7.15713 3.50576 -0.45120 -0.03945 0.03918 0.00135 -11.67062 -1753.29675 -1773.47833 -0.00512 0.00000 0.00000 0.00000 + C 0.02137 3.51833 -0.42859 0.00720 0.04285 -0.00502 -281.26806 777.23968 -268.06617 0.01821 0.00000 0.00000 0.00000 + C 2.09866 2.55081 10.30376 0.02051 0.01341 -0.00402 241.12005 -542.86276 1663.25812 -0.02452 0.00000 0.00000 0.00000 + C 4.96764 2.63431 10.47493 -0.05128 -0.01870 0.01741 606.09204 657.55034 -708.50960 -0.02213 0.00000 0.00000 0.00000 + C 2.82204 3.79238 10.32561 -0.01745 -0.01730 0.02472 -320.44745 -81.37114 -1727.53016 0.02071 0.00000 0.00000 0.00000 + C 4.18036 3.86204 10.59540 0.06788 -0.02962 -0.02444 201.44279 41.11142 -51.43956 0.00099 0.00000 0.00000 0.00000 + C 2.09932 -0.17588 -0.43100 0.06145 0.05468 0.00459 -172.74819 -587.40710 -246.66667 0.01102 0.00000 0.00000 0.00000 + C 4.97457 -0.08150 -0.34614 0.04882 -0.06235 -0.00871 -943.30605 507.64308 1492.10865 -0.00319 0.00000 0.00000 0.00000 + C 2.88325 1.10919 -0.46374 -0.00855 -0.03644 0.00738 -1465.29276 -1072.18409 -592.31773 -0.02182 0.00000 0.00000 0.00000 + C 4.31561 1.10536 -0.42718 -0.03372 0.03506 0.00747 1215.89802 -407.36022 -666.98199 0.01457 0.00000 0.00000 0.00000 + C 6.33559 0.11953 10.45002 0.03215 -0.01767 0.02021 632.18845 299.36081 -2496.72627 -0.02407 0.00000 0.00000 0.00000 + C 0.71079 0.17345 10.40160 -0.01167 -0.00425 -0.01415 86.20828 729.66117 1773.01683 -0.02736 0.00000 0.00000 0.00000 + C 7.08954 1.35009 10.33326 -0.03220 -0.02775 0.02205 532.15651 -358.55101 -1175.77398 0.01655 0.00000 0.00000 0.00000 + C -0.03865 1.41988 10.35018 0.04123 -0.02982 -0.00980 -19.72193 -75.60367 925.34955 0.00130 0.00000 0.00000 0.00000 + C 2.20860 2.31693 -0.43954 -0.06810 0.00444 0.01498 -75.81390 214.01652 737.12088 0.00132 0.00000 0.00000 0.00000 + C 5.01138 2.36485 -0.38979 -0.03134 -0.01026 -0.00089 147.32659 -1000.57734 -332.00873 0.00685 0.00000 0.00000 0.00000 + C 2.81889 3.56374 -0.28706 0.05285 -0.01781 -0.01974 -1615.53811 1325.08602 376.18062 0.01008 0.00000 0.00000 0.00000 + C 4.27830 3.57239 -0.29236 -0.01177 0.02343 -0.00738 -130.88895 -1118.73981 919.40705 -0.01964 0.00000 0.00000 0.00000 + C 6.35898 2.51973 10.49040 0.02048 0.06748 -0.00762 1107.64281 128.91629 270.38575 0.01305 0.00000 0.00000 0.00000 + C 0.69077 2.64778 10.24598 -0.00594 -0.03177 0.02143 1134.24876 -513.25797 297.35053 0.00234 0.00000 0.00000 0.00000 + C 7.11354 3.77936 10.52898 -0.06762 0.02286 -0.01823 -688.56586 -68.04738 366.07492 -0.01133 0.00000 0.00000 0.00000 + C -0.03666 3.85381 10.38600 0.04104 0.01182 -0.00275 -584.77692 242.03967 560.01033 0.02062 0.00000 0.00000 0.00000 +32 +time= 581.000 (fs) Energy= -186.48833 (Hartree) Temperature= 975.337 (Given Temp.= 639.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.44958 -0.12659 -0.43931 -0.05204 -0.06870 0.00916 -656.12652 27.72398 -4.15688 -0.00862 0.00000 0.00000 0.00000 + C 0.73952 -0.15684 -0.51413 -0.05241 0.03327 0.00848 -698.80058 -77.22320 -1617.27005 -0.01569 0.00000 0.00000 0.00000 + C 7.09182 1.03971 -0.44138 0.04485 0.09238 -0.01756 -146.28779 -286.76276 1054.46451 0.01032 0.00000 0.00000 0.00000 + C 0.02098 1.15282 -0.52446 -0.01826 -0.08330 0.01200 -10.21055 1197.98644 426.91572 -0.01527 0.00000 0.00000 0.00000 + C 2.16729 0.08801 10.36084 -0.05422 0.03180 -0.00015 1089.07992 65.07833 79.87153 0.00108 0.00000 0.00000 0.00000 + C 4.92582 0.15311 10.63161 -0.00320 0.01461 -0.02831 820.03434 -566.23217 583.86291 -0.01071 0.00000 0.00000 0.00000 + C 2.87354 1.31760 10.38869 -0.08967 0.02553 -0.00311 102.59408 -14.78396 -594.06142 0.01993 0.00000 0.00000 0.00000 + C 4.19404 1.40334 10.49552 0.10452 -0.00777 0.00392 572.98866 687.62003 1312.11166 0.02055 0.00000 0.00000 0.00000 + C 6.38648 2.34510 -0.47191 0.03467 -0.05109 0.01152 -337.80293 1305.37752 -561.22714 0.00469 0.00000 0.00000 0.00000 + C 0.69349 2.33675 -0.40894 0.07426 -0.01636 -0.01500 -376.54713 364.16014 -74.95151 0.00896 0.00000 0.00000 0.00000 + C 7.15535 3.48925 -0.46951 -0.03778 0.06617 0.00547 -178.09810 -1650.81925 -1830.97958 -0.00207 0.00000 0.00000 0.00000 + C 0.01876 3.52819 -0.43157 0.00611 0.03157 -0.00761 -260.95984 985.21470 -298.81636 0.01716 0.00000 0.00000 0.00000 + C 2.10202 2.54575 10.32082 0.01990 0.01684 -0.01094 336.00174 -505.75273 1705.41699 -0.01869 0.00000 0.00000 0.00000 + C 4.97176 2.64034 10.46833 -0.04579 -0.02383 0.02056 411.85428 602.25333 -660.56160 -0.01988 0.00000 0.00000 0.00000 + C 2.81799 3.79081 10.30876 -0.00413 -0.01753 0.03244 -405.28846 -157.06811 -1685.08221 0.01613 0.00000 0.00000 0.00000 + C 4.18531 3.86122 10.59383 0.06061 -0.02816 -0.02748 494.24693 -82.08819 -156.20646 0.00153 0.00000 0.00000 0.00000 + C 2.10011 -0.17966 -0.43337 0.04276 0.06598 0.00161 79.71128 -378.19610 -236.24000 0.01939 0.00000 0.00000 0.00000 + C 4.96686 -0.07887 -0.33105 0.05758 -0.07665 -0.01198 -771.41736 263.30710 1508.44640 0.00201 0.00000 0.00000 0.00000 + C 2.86772 1.09656 -0.46957 0.00937 -0.02020 0.00940 -1553.39010 -1263.69965 -582.43487 -0.02989 0.00000 0.00000 0.00000 + C 4.32678 1.10262 -0.43378 -0.05876 0.03510 0.00899 1117.26376 -274.31636 -659.39201 0.01597 0.00000 0.00000 0.00000 + C 6.34349 0.12189 10.42502 0.02244 -0.02155 0.02825 789.96391 235.65554 -2500.61680 -0.02204 0.00000 0.00000 0.00000 + C 0.71119 0.18083 10.41937 -0.00891 -0.01420 -0.01768 40.18647 737.74164 1776.44386 -0.02732 0.00000 0.00000 0.00000 + C 7.09370 1.34521 10.32201 -0.03184 -0.01861 0.02331 415.61898 -488.07605 -1124.92491 0.01488 0.00000 0.00000 0.00000 + C -0.03712 1.41785 10.35935 0.04478 -0.02701 -0.01096 153.07121 -203.76742 916.93671 0.00610 0.00000 0.00000 0.00000 + C 2.20495 2.31933 -0.43128 -0.06951 -0.00037 0.01185 -365.07417 240.30483 826.30348 -0.00107 0.00000 0.00000 0.00000 + C 5.01159 2.35406 -0.39326 -0.03439 0.00248 -0.00005 20.69844 -1079.34541 -347.68080 0.00770 0.00000 0.00000 0.00000 + C 2.80439 3.57671 -0.28400 0.07143 -0.04244 -0.01739 -1450.61123 1297.28587 306.41366 0.01327 0.00000 0.00000 0.00000 + C 4.27645 3.56179 -0.28315 -0.01786 0.03212 -0.00856 -185.04571 -1059.93610 920.99086 -0.02685 0.00000 0.00000 0.00000 + C 6.37131 2.52390 10.49288 0.00783 0.06022 -0.00986 1233.22751 417.45244 247.84355 0.01098 0.00000 0.00000 0.00000 + C 0.70227 2.64113 10.24996 -0.02071 -0.02151 0.02476 1149.62592 -665.22672 398.00720 -0.00014 0.00000 0.00000 0.00000 + C 7.10356 3.77962 10.53200 -0.05008 0.02470 -0.02230 -997.62230 25.73821 302.30375 -0.00655 0.00000 0.00000 0.00000 + C -0.04099 3.85681 10.39168 0.04832 0.00652 -0.00223 -432.88466 300.39407 568.26980 0.01415 0.00000 0.00000 0.00000 +32 +time= 582.000 (fs) Energy= -186.47816 (Hartree) Temperature= 967.492 (Given Temp.= 639.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.44062 -0.12919 -0.43897 -0.04270 -0.06405 0.00918 -895.98706 -260.01445 34.13659 -0.01340 0.00000 0.00000 0.00000 + C 0.73010 -0.15624 -0.53047 -0.04099 0.03948 0.01326 -941.60830 60.05815 -1634.04980 -0.01979 0.00000 0.00000 0.00000 + C 7.09220 1.04063 -0.43123 0.03851 0.08833 -0.02024 37.42466 92.07153 1014.74651 0.00473 0.00000 0.00000 0.00000 + C 0.02010 1.16169 -0.51955 -0.02192 -0.09151 0.00900 -87.23690 886.78433 491.09726 -0.01208 0.00000 0.00000 0.00000 + C 2.17626 0.09001 10.36166 -0.06335 0.02900 -0.00045 896.55091 200.79374 81.73552 0.00290 0.00000 0.00000 0.00000 + C 4.93415 0.14788 10.63645 -0.00414 0.02369 -0.03193 833.16182 -523.19686 483.76425 -0.01211 0.00000 0.00000 0.00000 + C 2.87083 1.31852 10.38243 -0.06651 0.02515 0.00336 -270.81697 92.00945 -626.41466 0.01932 0.00000 0.00000 0.00000 + C 4.20435 1.41011 10.50923 0.08913 -0.01575 -0.00164 1030.69093 677.24871 1370.98213 0.01579 0.00000 0.00000 0.00000 + C 6.38445 2.35643 -0.47722 0.03072 -0.07436 0.01270 -203.04400 1132.97002 -531.05161 0.01006 0.00000 0.00000 0.00000 + C 0.69272 2.33982 -0.41035 0.07329 -0.00718 -0.01266 -76.72999 307.20656 -140.49126 0.01116 0.00000 0.00000 0.00000 + C 7.15192 3.47499 -0.48818 -0.03246 0.09127 0.00952 -342.58936 -1426.25128 -1867.32691 0.00189 0.00000 0.00000 0.00000 + C 0.01632 3.53968 -0.43498 0.00433 0.01726 -0.01014 -243.72869 1149.75211 -340.51881 0.01563 0.00000 0.00000 0.00000 + C 2.10633 2.54124 10.33796 0.01770 0.02023 -0.01739 430.51269 -451.39012 1714.59074 -0.01123 0.00000 0.00000 0.00000 + C 4.97409 2.64555 10.46237 -0.03637 -0.02847 0.02339 232.83262 521.60546 -595.61663 -0.01606 0.00000 0.00000 0.00000 + C 2.81363 3.78845 10.29273 0.00975 -0.01526 0.04013 -435.72398 -235.80104 -1603.41719 0.00995 0.00000 0.00000 0.00000 + C 4.19295 3.85919 10.59107 0.04942 -0.02519 -0.03045 764.91022 -203.06754 -276.78873 0.00189 0.00000 0.00000 0.00000 + C 2.10273 -0.18080 -0.43574 0.02079 0.07380 -0.00165 261.95417 -113.22028 -237.18236 0.02659 0.00000 0.00000 0.00000 + C 4.96131 -0.07937 -0.31598 0.06196 -0.08472 -0.01535 -554.46584 -50.19594 1506.87442 0.00668 0.00000 0.00000 0.00000 + C 2.85207 1.08266 -0.47519 0.02504 -0.00116 0.01143 -1564.27216 -1389.49751 -561.86710 -0.03580 0.00000 0.00000 0.00000 + C 4.33585 1.10126 -0.44021 -0.07820 0.02984 0.01059 906.56148 -135.71422 -643.03280 0.01643 0.00000 0.00000 0.00000 + C 6.35258 0.12341 10.40039 0.01047 -0.02418 0.03613 909.82426 152.75900 -2462.96715 -0.01891 0.00000 0.00000 0.00000 + C 0.71123 0.18785 10.43696 -0.00560 -0.02440 -0.02113 4.07316 701.97108 1759.57533 -0.02558 0.00000 0.00000 0.00000 + C 7.09665 1.33939 10.31137 -0.02835 -0.00702 0.02470 295.30344 -582.05714 -1063.49328 0.01205 0.00000 0.00000 0.00000 + C -0.03366 1.41461 10.36836 0.04422 -0.02322 -0.01198 346.19989 -323.84350 900.50897 0.01058 0.00000 0.00000 0.00000 + C 2.19826 2.32180 -0.42225 -0.06746 -0.00548 0.00821 -668.90472 246.51630 902.75551 -0.00382 0.00000 0.00000 0.00000 + C 5.01035 2.34302 -0.39686 -0.03493 0.01558 0.00090 -123.10095 -1103.84774 -359.22140 0.00794 0.00000 0.00000 0.00000 + C 2.79241 3.58832 -0.28156 0.08586 -0.06537 -0.01478 -1197.46255 1160.96720 243.17602 0.01584 0.00000 0.00000 0.00000 + C 4.27379 3.55220 -0.27400 -0.02187 0.03819 -0.00989 -266.06634 -959.29964 914.76687 -0.03205 0.00000 0.00000 0.00000 + C 6.38437 2.53074 10.49502 -0.00639 0.04887 -0.01226 1306.06568 683.98044 214.35859 0.00876 0.00000 0.00000 0.00000 + C 0.71327 2.63336 10.25511 -0.03404 -0.01090 0.02753 1099.86011 -777.13120 514.82986 -0.00236 0.00000 0.00000 0.00000 + C 7.09116 3.78092 10.53418 -0.02728 0.02679 -0.02628 -1240.31706 130.34656 218.30671 -0.00138 0.00000 0.00000 0.00000 + C -0.04342 3.86019 10.39745 0.05124 0.00075 -0.00130 -243.87119 337.48780 577.23442 0.00638 0.00000 0.00000 0.00000 +32 +time= 583.000 (fs) Energy= -186.46904 (Hartree) Temperature= 959.418 (Given Temp.= 638.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.42961 -0.13455 -0.43824 -0.02971 -0.05291 0.00898 -1101.27996 -536.32662 73.58091 -0.01779 0.00000 0.00000 0.00000 + C 0.71869 -0.15396 -0.54673 -0.02670 0.04428 0.01820 -1141.05945 227.41161 -1626.27352 -0.02242 0.00000 0.00000 0.00000 + C 7.09420 1.04528 -0.42163 0.02835 0.07663 -0.02267 200.07215 465.29058 959.42757 -0.00194 0.00000 0.00000 0.00000 + C 0.01829 1.16698 -0.51412 -0.02335 -0.09340 0.00593 -181.73472 528.83669 543.13376 -0.00841 0.00000 0.00000 0.00000 + C 2.18283 0.09330 10.36248 -0.06945 0.02372 -0.00055 657.01518 328.30825 82.17265 0.00487 0.00000 0.00000 0.00000 + C 4.94256 0.14349 10.64009 -0.00360 0.03094 -0.03527 840.16258 -439.10909 363.90564 -0.01328 0.00000 0.00000 0.00000 + C 2.86526 1.32052 10.37612 -0.03773 0.02396 0.01036 -557.72157 200.22227 -630.71116 0.01746 0.00000 0.00000 0.00000 + C 4.21869 1.41642 10.52327 0.06628 -0.02407 -0.00807 1434.75241 630.96472 1404.11697 0.01005 0.00000 0.00000 0.00000 + C 6.38365 2.36497 -0.48215 0.02386 -0.09398 0.01410 -80.09424 854.16551 -493.38713 0.01527 0.00000 0.00000 0.00000 + C 0.69500 2.34268 -0.41233 0.06716 0.00102 -0.01035 228.48619 286.07274 -197.76221 0.01255 0.00000 0.00000 0.00000 + C 7.14703 3.46414 -0.50700 -0.02491 0.11246 0.01349 -488.76667 -1085.06804 -1882.03941 0.00612 0.00000 0.00000 0.00000 + C 0.01400 3.55224 -0.43891 0.00194 0.00119 -0.01254 -232.67620 1255.79237 -393.08334 0.01404 0.00000 0.00000 0.00000 + C 2.11150 2.53744 10.35488 0.01380 0.02369 -0.02322 517.37991 -379.72899 1691.70603 -0.00269 0.00000 0.00000 0.00000 + C 4.97496 2.64973 10.45722 -0.02399 -0.03238 0.02573 87.07876 417.41685 -514.95706 -0.01089 0.00000 0.00000 0.00000 + C 2.80955 3.78539 10.27791 0.02272 -0.01051 0.04733 -407.52561 -306.71760 -1482.02662 0.00263 0.00000 0.00000 0.00000 + C 4.20290 3.85604 10.58694 0.03559 -0.02051 -0.03308 994.62114 -314.68156 -412.69933 0.00211 0.00000 0.00000 0.00000 + C 2.10630 -0.17886 -0.43825 -0.00120 0.07534 -0.00470 356.82922 193.06565 -251.10123 0.03212 0.00000 0.00000 0.00000 + C 4.95821 -0.08344 -0.30112 0.06121 -0.08527 -0.01899 -310.74941 -407.05082 1486.48337 0.01038 0.00000 0.00000 0.00000 + C 2.83702 1.06831 -0.48049 0.03861 0.01975 0.01340 -1504.94782 -1434.98756 -530.43028 -0.03910 0.00000 0.00000 0.00000 + C 4.34190 1.10112 -0.44638 -0.09126 0.01883 0.01261 605.02337 -14.49080 -617.46947 0.01550 0.00000 0.00000 0.00000 + C 6.36239 0.12397 10.37655 -0.00289 -0.02517 0.04331 980.35187 55.78080 -2383.47097 -0.01479 0.00000 0.00000 0.00000 + C 0.71104 0.19405 10.45419 -0.00171 -0.03450 -0.02429 -19.29265 620.13237 1722.32287 -0.02225 0.00000 0.00000 0.00000 + C 7.09850 1.33310 10.30146 -0.02193 0.00614 0.02626 185.01758 -628.50538 -991.02534 0.00810 0.00000 0.00000 0.00000 + C -0.02824 1.41030 10.37712 0.03937 -0.01852 -0.01290 541.85470 -430.70967 876.49980 0.01468 0.00000 0.00000 0.00000 + C 2.18855 2.32411 -0.41262 -0.06180 -0.01008 0.00417 -971.43189 230.74105 963.51472 -0.00633 0.00000 0.00000 0.00000 + C 5.00762 2.33231 -0.40052 -0.03307 0.02804 0.00195 -273.19792 -1070.77843 -365.99681 0.00795 0.00000 0.00000 0.00000 + C 2.78369 3.59753 -0.27968 0.09452 -0.08341 -0.01235 -872.27730 920.66749 188.22292 0.01701 0.00000 0.00000 0.00000 + C 4.27013 3.54393 -0.26500 -0.02374 0.04142 -0.01132 -365.55709 -827.15203 899.95615 -0.03493 0.00000 0.00000 0.00000 + C 6.39755 2.53983 10.49671 -0.02116 0.03394 -0.01477 1317.48973 908.97483 169.12253 0.00659 0.00000 0.00000 0.00000 + C 0.72316 2.62490 10.26156 -0.04489 -0.00056 0.02971 989.22575 -845.57900 645.29873 -0.00443 0.00000 0.00000 0.00000 + C 7.07725 3.78339 10.53533 -0.00091 0.02897 -0.02979 -1391.01450 246.53876 114.39256 0.00404 0.00000 0.00000 0.00000 + C -0.04379 3.86369 10.40334 0.05032 -0.00515 -0.00014 -36.03354 350.50307 588.57671 -0.00218 0.00000 0.00000 0.00000 +32 +time= 584.000 (fs) Energy= -186.46103 (Hartree) Temperature= 952.457 (Given Temp.= 638.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.41706 -0.14227 -0.43710 -0.01427 -0.03793 0.00854 -1254.53457 -771.98047 113.07098 -0.02103 0.00000 0.00000 0.00000 + C 0.70586 -0.14977 -0.56266 -0.01124 0.04721 0.02315 -1282.76969 418.87833 -1592.70766 -0.02325 0.00000 0.00000 0.00000 + C 7.09744 1.05327 -0.41274 0.01558 0.05980 -0.02473 324.09511 798.48242 889.51411 -0.00884 0.00000 0.00000 0.00000 + C 0.01544 1.16849 -0.50830 -0.02218 -0.08850 0.00288 -284.25565 151.49118 582.12017 -0.00471 0.00000 0.00000 0.00000 + C 2.18666 0.09766 10.36330 -0.07212 0.01650 -0.00046 383.34534 436.29502 81.94840 0.00650 0.00000 0.00000 0.00000 + C 4.95103 0.14028 10.64235 -0.00226 0.03585 -0.03833 847.13521 -320.99168 225.63571 -0.01447 0.00000 0.00000 0.00000 + C 2.85795 1.32358 10.37008 -0.00777 0.02140 0.01741 -730.35250 305.82529 -603.90810 0.01483 0.00000 0.00000 0.00000 + C 4.23619 1.42189 10.53734 0.04011 -0.03217 -0.01496 1750.01039 546.66823 1407.00022 0.00393 0.00000 0.00000 0.00000 + C 6.38383 2.36980 -0.48663 0.01605 -0.10743 0.01558 17.79697 482.89372 -447.31062 0.01968 0.00000 0.00000 0.00000 + C 0.70016 2.34566 -0.41479 0.05558 0.00676 -0.00823 515.82617 297.84350 -246.35509 0.01317 0.00000 0.00000 0.00000 + C 7.14097 3.45771 -0.52575 -0.01718 0.12720 0.01743 -605.88510 -642.43310 -1874.90750 0.00979 0.00000 0.00000 0.00000 + C 0.01169 3.56518 -0.44347 -0.00083 -0.01506 -0.01482 -230.61773 1293.66921 -455.95903 0.01253 0.00000 0.00000 0.00000 + C 2.11739 2.53453 10.37126 0.00839 0.02724 -0.02832 588.77910 -290.43416 1638.70316 0.00624 0.00000 0.00000 0.00000 + C 4.97485 2.65265 10.45302 -0.00967 -0.03534 0.02743 -11.08264 292.73053 -420.75450 -0.00467 0.00000 0.00000 0.00000 + C 2.80632 3.78180 10.26468 0.03370 -0.00365 0.05368 -323.01128 -358.75061 -1322.67454 -0.00527 0.00000 0.00000 0.00000 + C 4.21460 3.85195 10.58132 0.02035 -0.01406 -0.03500 1169.76406 -408.81768 -562.14317 0.00221 0.00000 0.00000 0.00000 + C 2.10991 -0.17373 -0.44102 -0.02035 0.06822 -0.00699 361.17171 513.70561 -277.44675 0.03571 0.00000 0.00000 0.00000 + C 4.95758 -0.09119 -0.28666 0.05515 -0.07830 -0.02301 -62.45991 -774.87024 1445.79359 0.01288 0.00000 0.00000 0.00000 + C 2.82320 1.05441 -0.48537 0.05033 0.04142 0.01526 -1382.59395 -1389.82957 -488.25327 -0.03961 0.00000 0.00000 0.00000 + C 4.34428 1.10176 -0.45219 -0.09789 0.00328 0.01523 238.66252 64.03074 -580.90162 0.01291 0.00000 0.00000 0.00000 + C 6.37233 0.12349 10.35391 -0.01646 -0.02398 0.04938 993.95217 -48.16036 -2264.56328 -0.00988 0.00000 0.00000 0.00000 + C 0.71077 0.19897 10.47084 0.00284 -0.04403 -0.02707 -26.93428 491.86529 1665.62459 -0.01761 0.00000 0.00000 0.00000 + C 7.09948 1.32691 10.29239 -0.01330 0.01977 0.02798 98.04189 -619.24254 -907.04685 0.00316 0.00000 0.00000 0.00000 + C -0.02103 1.40511 10.38557 0.03069 -0.01305 -0.01382 720.97324 -519.55109 845.35523 0.01836 0.00000 0.00000 0.00000 + C 2.17599 2.32605 -0.40255 -0.05218 -0.01368 -0.00015 -1255.68498 194.57599 1006.12663 -0.00798 0.00000 0.00000 0.00000 + C 5.00343 2.32250 -0.40419 -0.02924 0.03881 0.00308 -418.82083 -981.34787 -367.47421 0.00806 0.00000 0.00000 0.00000 + C 2.77870 3.60348 -0.27827 0.09606 -0.09371 -0.01051 -499.16305 595.41439 141.34209 0.01611 0.00000 0.00000 0.00000 + C 4.26538 3.53717 -0.25624 -0.02341 0.04187 -0.01288 -474.54839 -675.28947 876.06192 -0.03543 0.00000 0.00000 0.00000 + C 6.41018 2.55058 10.49783 -0.03548 0.01638 -0.01724 1263.41287 1074.94590 111.63412 0.00453 0.00000 0.00000 0.00000 + C 0.73143 2.61620 10.26943 -0.05239 0.00925 0.03122 827.15813 -870.07251 786.57822 -0.00645 0.00000 0.00000 0.00000 + C 7.06294 3.78713 10.53525 0.02684 0.03080 -0.03243 -1431.23580 374.34221 -7.44274 0.00959 0.00000 0.00000 0.00000 + C -0.04205 3.86708 10.40937 0.04638 -0.01096 0.00110 173.82547 338.11379 603.33981 -0.01099 0.00000 0.00000 0.00000 +32 +time= 585.000 (fs) Energy= -186.45416 (Hartree) Temperature= 947.029 (Given Temp.= 638.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.40363 -0.15176 -0.43559 0.00218 -0.02170 0.00779 -1343.32624 -948.52599 151.37198 -0.02251 0.00000 0.00000 0.00000 + C 0.69227 -0.14351 -0.57799 0.00409 0.04753 0.02781 -1359.54405 626.08800 -1532.92337 -0.02225 0.00000 0.00000 0.00000 + C 7.10141 1.06394 -0.40467 0.00178 0.04043 -0.02640 396.80407 1067.15408 806.69116 -0.01495 0.00000 0.00000 0.00000 + C 0.01161 1.16634 -0.50222 -0.01853 -0.07705 -0.00013 -383.59805 -215.11861 607.61166 -0.00131 0.00000 0.00000 0.00000 + C 2.18757 0.10281 10.36412 -0.07111 0.00818 -0.00020 90.61674 515.44126 81.87083 0.00740 0.00000 0.00000 0.00000 + C 4.95960 0.13849 10.64305 -0.00073 0.03800 -0.04101 857.39163 -178.49650 70.51463 -0.01574 0.00000 0.00000 0.00000 + C 2.85016 1.32760 10.36463 0.01964 0.01711 0.02397 -779.78224 402.45830 -545.18462 0.01180 0.00000 0.00000 0.00000 + C 4.25578 1.42614 10.55111 0.01386 -0.03949 -0.02172 1958.42478 424.83418 1377.04773 -0.00203 0.00000 0.00000 0.00000 + C 6.38468 2.37025 -0.49055 0.00924 -0.11229 0.01683 85.35298 44.76335 -392.58007 0.02267 0.00000 0.00000 0.00000 + C 0.70776 2.34899 -0.41766 0.03837 0.00937 -0.00638 760.28218 333.05099 -286.53253 0.01312 0.00000 0.00000 0.00000 + C 7.13405 3.45646 -0.54420 -0.01122 0.13304 0.02146 -691.79505 -125.32030 -1845.60439 0.01219 0.00000 0.00000 0.00000 + C 0.00930 3.57778 -0.44875 -0.00354 -0.02988 -0.01693 -239.41135 1260.73854 -528.56942 0.01103 0.00000 0.00000 0.00000 + C 2.12376 2.53270 10.38685 0.00177 0.03074 -0.03260 637.56835 -183.23859 1558.25018 0.01488 0.00000 0.00000 0.00000 + C 4.97433 2.65417 10.44986 0.00535 -0.03717 0.02842 -51.77540 151.72589 -315.83947 0.00216 0.00000 0.00000 0.00000 + C 2.80443 3.77798 10.25339 0.04207 0.00475 0.05893 -189.54388 -382.32354 -1128.91686 -0.01317 0.00000 0.00000 0.00000 + C 4.22742 3.84718 10.57410 0.00491 -0.00609 -0.03599 1282.07597 -477.09846 -721.63805 0.00226 0.00000 0.00000 0.00000 + C 2.11276 -0.16562 -0.44416 -0.03482 0.05167 -0.00815 284.47078 810.97924 -313.18160 0.03724 0.00000 0.00000 0.00000 + C 4.95925 -0.10239 -0.27283 0.04428 -0.06508 -0.02719 166.78538 -1120.33256 1383.05616 0.01417 0.00000 0.00000 0.00000 + C 2.81116 1.04192 -0.48973 0.06027 0.06261 0.01700 -1204.16814 -1248.85969 -435.80846 -0.03737 0.00000 0.00000 0.00000 + C 4.34263 1.10255 -0.45750 -0.09864 -0.01429 0.01846 -165.21786 79.25408 -530.75258 0.00866 0.00000 0.00000 0.00000 + C 6.38181 0.12199 10.33280 -0.02906 -0.02021 0.05432 948.19572 -149.57364 -2110.65384 -0.00449 0.00000 0.00000 0.00000 + C 0.71061 0.20216 10.48675 0.00788 -0.05235 -0.02953 -15.66210 319.13505 1591.03734 -0.01200 0.00000 0.00000 0.00000 + C 7.09993 1.32140 10.28428 -0.00352 0.03252 0.02968 44.72410 -550.92346 -811.14308 -0.00253 0.00000 0.00000 0.00000 + C -0.01237 1.39924 10.39365 0.01909 -0.00701 -0.01466 866.10430 -586.17719 807.13037 0.02164 0.00000 0.00000 0.00000 + C 2.16096 2.32747 -0.39227 -0.03816 -0.01588 -0.00449 -1503.05942 141.86386 1028.81812 -0.00826 0.00000 0.00000 0.00000 + C 4.99793 2.31408 -0.40782 -0.02429 0.04656 0.00427 -550.82197 -841.81301 -363.16867 0.00833 0.00000 0.00000 0.00000 + C 2.77761 3.60566 -0.27726 0.09001 -0.09474 -0.00960 -108.95620 217.31443 100.59623 0.01284 0.00000 0.00000 0.00000 + C 4.25955 3.53201 -0.24782 -0.02100 0.03964 -0.01458 -583.45153 -515.84412 842.47480 -0.03362 0.00000 0.00000 0.00000 + C 6.42163 2.56226 10.49825 -0.04817 -0.00228 -0.01945 1144.35294 1168.41587 42.06682 0.00258 0.00000 0.00000 0.00000 + C 0.73770 2.60768 10.27878 -0.05610 0.01817 0.03208 627.26737 -851.58220 935.37316 -0.00843 0.00000 0.00000 0.00000 + C 7.04942 3.79225 10.53382 0.05372 0.03152 -0.03401 -1352.18794 511.87050 -143.32439 0.01508 0.00000 0.00000 0.00000 + C -0.03833 3.87008 10.41559 0.04030 -0.01648 0.00223 371.88412 300.14021 621.91025 -0.01942 0.00000 0.00000 0.00000 +32 +time= 586.000 (fs) Energy= -186.44835 (Hartree) Temperature= 943.336 (Given Temp.= 637.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.39001 -0.16234 -0.43372 0.01840 -0.00597 0.00668 -1361.46924 -1058.40059 186.96782 -0.02198 0.00000 0.00000 0.00000 + C 0.67857 -0.13514 -0.59247 0.01835 0.04435 0.03204 -1370.06818 837.34168 -1447.94527 -0.01959 0.00000 0.00000 0.00000 + C 7.10553 1.07652 -0.39755 -0.01160 0.02034 -0.02753 412.32120 1257.70514 712.78739 -0.01940 0.00000 0.00000 0.00000 + C 0.00692 1.16093 -0.49603 -0.01303 -0.06006 -0.00301 -468.77668 -541.27001 619.39515 0.00158 0.00000 0.00000 0.00000 + C 2.18552 0.10841 10.36495 -0.06633 -0.00022 0.00021 -204.51065 560.08641 82.67004 0.00744 0.00000 0.00000 0.00000 + C 4.96832 0.13826 10.64206 0.00045 0.03717 -0.04322 871.75819 -23.40793 -99.34518 -0.01691 0.00000 0.00000 0.00000 + C 2.84302 1.33243 10.36007 0.04210 0.01112 0.02964 -713.58460 482.10040 -456.18927 0.00855 0.00000 0.00000 0.00000 + C 4.27634 1.42882 10.56425 -0.01028 -0.04546 -0.02788 2056.11411 268.54139 1314.26523 -0.00737 0.00000 0.00000 0.00000 + C 6.38594 2.36601 -0.49386 0.00450 -0.10678 0.01747 125.68473 -423.27486 -330.29937 0.02388 0.00000 0.00000 0.00000 + C 0.71712 2.35278 -0.42085 0.01589 0.00911 -0.00484 935.98101 378.95340 -319.02782 0.01260 0.00000 0.00000 0.00000 + C 7.12653 3.46074 -0.56214 -0.00808 0.12833 0.02560 -752.70000 427.78257 -1793.46870 0.01285 0.00000 0.00000 0.00000 + C 0.00671 3.58940 -0.45486 -0.00588 -0.04174 -0.01890 -259.05875 1161.58276 -610.04020 0.00930 0.00000 0.00000 0.00000 + C 2.13034 2.53212 10.40138 -0.00542 0.03387 -0.03605 657.91360 -58.55681 1453.70020 0.02265 0.00000 0.00000 0.00000 + C 4.97403 2.65417 10.44782 0.01983 -0.03766 0.02864 -30.46820 -0.40597 -203.59189 0.00916 0.00000 0.00000 0.00000 + C 2.80425 3.77427 10.24434 0.04751 0.01385 0.06289 -17.65659 -370.21611 -905.75812 -0.02050 0.00000 0.00000 0.00000 + C 4.24071 3.84206 10.56524 -0.00965 0.00290 -0.03591 1328.62122 -512.21106 -886.64072 0.00222 0.00000 0.00000 0.00000 + C 2.11421 -0.15519 -0.44769 -0.04399 0.02740 -0.00810 144.84916 1043.28905 -353.61957 0.03670 0.00000 0.00000 0.00000 + C 4.96280 -0.11654 -0.25985 0.02946 -0.04763 -0.03118 355.10252 -1414.85092 1297.57042 0.01435 0.00000 0.00000 0.00000 + C 2.80139 1.03180 -0.49347 0.06801 0.08171 0.01853 -976.89114 -1012.71999 -373.69435 -0.03278 0.00000 0.00000 0.00000 + C 4.33683 1.10276 -0.46214 -0.09409 -0.03074 0.02206 -580.51067 21.19715 -464.46782 0.00309 0.00000 0.00000 0.00000 + C 6.39027 0.11962 10.31354 -0.03961 -0.01356 0.05802 846.07599 -237.00726 -1926.66960 0.00101 0.00000 0.00000 0.00000 + C 0.71078 0.20323 10.50175 0.01292 -0.05880 -0.03171 16.92879 106.98967 1499.98438 -0.00582 0.00000 0.00000 0.00000 + C 7.10024 1.31714 10.27724 0.00615 0.04316 0.03138 30.93971 -426.26042 -703.66977 -0.00857 0.00000 0.00000 0.00000 + C -0.00274 1.39297 10.40127 0.00574 -0.00084 -0.01541 963.45046 -627.34138 762.26494 0.02442 0.00000 0.00000 0.00000 + C 2.14403 2.32825 -0.38196 -0.01932 -0.01659 -0.00870 -1692.94761 78.42937 1030.90949 -0.00689 0.00000 0.00000 0.00000 + C 4.99129 2.30744 -0.41135 -0.01902 0.05009 0.00547 -663.45458 -664.43667 -352.74668 0.00854 0.00000 0.00000 0.00000 + C 2.78026 3.60392 -0.27664 0.07682 -0.08690 -0.00958 264.75779 -173.92724 62.51433 0.00742 0.00000 0.00000 0.00000 + C 4.25272 3.52841 -0.23983 -0.01652 0.03497 -0.01631 -683.00004 -360.75092 798.65417 -0.02968 0.00000 0.00000 0.00000 + C 6.43129 2.57409 10.49787 -0.05799 -0.02017 -0.02126 966.40942 1182.62860 -38.33605 0.00062 0.00000 0.00000 0.00000 + C 0.74176 2.59975 10.28966 -0.05594 0.02602 0.03227 405.70952 -792.95466 1088.33678 -0.01026 0.00000 0.00000 0.00000 + C 7.03786 3.79879 10.53094 0.07764 0.03011 -0.03450 -1155.28206 653.94280 -288.31582 0.02018 0.00000 0.00000 0.00000 + C -0.03285 3.87245 10.42203 0.03287 -0.02153 0.00312 547.76157 237.42238 643.80586 -0.02682 0.00000 0.00000 0.00000 +32 +time= 587.000 (fs) Energy= -186.44344 (Hartree) Temperature= 940.817 (Given Temp.= 637.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.37693 -0.17336 -0.43154 0.03323 0.00852 0.00527 -1308.44139 -1101.73492 218.10095 -0.01954 0.00000 0.00000 0.00000 + C 0.66539 -0.12477 -0.60586 0.03098 0.03690 0.03583 -1317.40999 1036.93301 -1339.55282 -0.01562 0.00000 0.00000 0.00000 + C 7.10924 1.09016 -0.39144 -0.02321 0.00046 -0.02801 371.16155 1364.49048 610.39819 -0.02172 0.00000 0.00000 0.00000 + C 0.00161 1.15292 -0.48985 -0.00670 -0.03893 -0.00574 -531.28667 -801.18447 617.63431 0.00389 0.00000 0.00000 0.00000 + C 2.18068 0.11410 10.36580 -0.05781 -0.00775 0.00072 -484.71994 568.93260 84.98921 0.00670 0.00000 0.00000 0.00000 + C 4.97721 0.13957 10.63924 0.00087 0.03331 -0.04487 888.85812 131.24149 -281.33899 -0.01759 0.00000 0.00000 0.00000 + C 2.83752 1.33779 10.35667 0.05845 0.00389 0.03423 -550.42382 536.89653 -340.53001 0.00505 0.00000 0.00000 0.00000 + C 4.29683 1.42966 10.57646 -0.03132 -0.04956 -0.03308 2049.09379 83.62621 1220.93175 -0.01168 0.00000 0.00000 0.00000 + C 6.38741 2.35725 -0.49649 0.00157 -0.09065 0.01723 146.67298 -875.95285 -263.19799 0.02337 0.00000 0.00000 0.00000 + C 0.72731 2.35701 -0.42429 -0.01094 0.00675 -0.00372 1018.59028 423.57146 -344.77346 0.01178 0.00000 0.00000 0.00000 + C 7.11853 3.47044 -0.57932 -0.00728 0.11294 0.02981 -799.50482 970.47636 -1717.95870 0.01173 0.00000 0.00000 0.00000 + C 0.00382 3.59948 -0.46185 -0.00756 -0.04957 -0.02076 -288.09521 1007.75698 -699.50890 0.00705 0.00000 0.00000 0.00000 + C 2.13681 2.53293 10.41467 -0.01237 0.03610 -0.03851 646.79631 81.69386 1328.71837 0.02913 0.00000 0.00000 0.00000 + C 4.97455 2.65259 10.44694 0.03247 -0.03662 0.02810 51.70311 -157.44095 -87.70242 0.01594 0.00000 0.00000 0.00000 + C 2.80605 3.77109 10.23774 0.05008 0.02283 0.06556 180.21181 -318.88169 -659.23429 -0.02673 0.00000 0.00000 0.00000 + C 4.25382 3.83697 10.55472 -0.02241 0.01203 -0.03474 1311.55934 -509.01690 -1051.85065 0.00185 0.00000 0.00000 0.00000 + C 2.11385 -0.14343 -0.45163 -0.04799 -0.00055 -0.00717 -36.07300 1175.77476 -393.55019 0.03410 0.00000 0.00000 0.00000 + C 4.96764 -0.13292 -0.24795 0.01195 -0.02809 -0.03458 484.16538 -1638.15520 1190.17779 0.01358 0.00000 0.00000 0.00000 + C 2.79428 1.02490 -0.49650 0.07268 0.09665 0.02000 -710.27398 -689.60035 -302.92317 -0.02647 0.00000 0.00000 0.00000 + C 4.32700 1.10170 -0.46595 -0.08484 -0.04312 0.02574 -983.01653 -106.61131 -380.55936 -0.00324 0.00000 0.00000 0.00000 + C 6.39723 0.11665 10.29635 -0.04710 -0.00412 0.06036 695.64789 -297.66068 -1718.27758 0.00620 0.00000 0.00000 0.00000 + C 0.71149 0.20187 10.51569 0.01739 -0.06249 -0.03359 71.12815 -136.34745 1393.91732 0.00056 0.00000 0.00000 0.00000 + C 7.10081 1.31460 10.27139 0.01456 0.05072 0.03282 57.14521 -253.66570 -585.07126 -0.01455 0.00000 0.00000 0.00000 + C 0.00731 1.38655 10.40838 -0.00798 0.00483 -0.01592 1004.19920 -641.75564 711.28392 0.02650 0.00000 0.00000 0.00000 + C 2.12600 2.32836 -0.37183 0.00428 -0.01590 -0.01244 -1803.04009 10.64366 1012.63138 -0.00386 0.00000 0.00000 0.00000 + C 4.98375 2.30276 -0.41471 -0.01405 0.04854 0.00660 -754.32412 -467.08606 -336.09005 0.00818 0.00000 0.00000 0.00000 + C 2.78615 3.59852 -0.27640 0.05774 -0.07222 -0.01025 589.77093 -539.38620 23.64113 0.00064 0.00000 0.00000 0.00000 + C 4.24508 3.52619 -0.23239 -0.00995 0.02822 -0.01805 -763.78820 -221.17857 744.57687 -0.02385 0.00000 0.00000 0.00000 + C 6.43870 2.58528 10.49659 -0.06394 -0.03528 -0.02253 741.40103 1119.13825 -127.65376 -0.00140 0.00000 0.00000 0.00000 + C 0.74356 2.59277 10.30208 -0.05220 0.03254 0.03185 179.50726 -698.23396 1241.90170 -0.01181 0.00000 0.00000 0.00000 + C 7.02935 3.80670 10.52656 0.09688 0.02565 -0.03396 -851.61839 790.94368 -437.19696 0.02447 0.00000 0.00000 0.00000 + C -0.02591 3.87397 10.42871 0.02455 -0.02611 0.00370 694.40383 151.77355 668.06769 -0.03265 0.00000 0.00000 0.00000 +32 +time= 588.000 (fs) Energy= -186.43913 (Hartree) Temperature= 937.893 (Given Temp.= 637.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.36504 -0.18418 -0.42911 0.04561 0.02186 0.00369 -1189.15652 -1082.33817 243.24283 -0.01555 0.00000 0.00000 0.00000 + C 0.65332 -0.11271 -0.61796 0.04181 0.02476 0.03902 -1207.62654 1205.76790 -1209.86404 -0.01070 0.00000 0.00000 0.00000 + C 7.11204 1.10402 -0.38641 -0.03202 -0.01904 -0.02785 279.90433 1386.33800 502.66190 -0.02193 0.00000 0.00000 0.00000 + C -0.00406 1.14317 -0.48383 -0.00079 -0.01531 -0.00814 -566.96983 -975.00102 602.77622 0.00569 0.00000 0.00000 0.00000 + C 2.17335 0.11955 10.36669 -0.04572 -0.01378 0.00129 -732.57437 544.96967 89.24693 0.00540 0.00000 0.00000 0.00000 + C 4.98626 0.14229 10.63452 0.00040 0.02667 -0.04586 905.46871 271.88337 -472.28543 -0.01731 0.00000 0.00000 0.00000 + C 2.83437 1.34340 10.35464 0.06830 -0.00380 0.03768 -315.03252 560.96327 -202.93885 0.00122 0.00000 0.00000 0.00000 + C 4.31631 1.42844 10.58747 -0.04889 -0.05122 -0.03730 1948.55897 -121.55716 1101.01502 -0.01473 0.00000 0.00000 0.00000 + C 6.38896 2.34459 -0.49844 -0.00109 -0.06538 0.01590 155.34870 -1266.28429 -195.27354 0.02150 0.00000 0.00000 0.00000 + C 0.73719 2.36159 -0.42795 -0.04043 0.00331 -0.00309 987.90192 457.89406 -365.28631 0.01077 0.00000 0.00000 0.00000 + C 7.11012 3.48499 -0.59551 -0.00723 0.08846 0.03393 -841.49670 1455.03273 -1618.89097 0.00920 0.00000 0.00000 0.00000 + C 0.00059 3.60764 -0.46981 -0.00852 -0.05287 -0.02248 -323.78843 816.03337 -796.18081 0.00406 0.00000 0.00000 0.00000 + C 2.14286 2.53527 10.42655 -0.01826 0.03692 -0.04006 604.71544 233.24435 1187.73323 0.03400 0.00000 0.00000 0.00000 + C 4.97642 2.64947 10.44722 0.04201 -0.03388 0.02691 187.66252 -312.22473 28.07197 0.02217 0.00000 0.00000 0.00000 + C 2.80997 3.76880 10.23379 0.04986 0.03089 0.06693 391.42283 -228.46500 -395.79074 -0.03137 0.00000 0.00000 0.00000 + C 4.26619 3.83231 10.54260 -0.03249 0.02024 -0.03258 1237.38086 -466.32738 -1211.89693 0.00089 0.00000 0.00000 0.00000 + C 2.11148 -0.13152 -0.45592 -0.04721 -0.02710 -0.00576 -236.47395 1190.64367 -429.13478 0.02947 0.00000 0.00000 0.00000 + C 4.97305 -0.15071 -0.23732 -0.00684 -0.00822 -0.03711 540.99526 -1779.05901 1063.54274 0.01195 0.00000 0.00000 0.00000 + C 2.79011 1.02193 -0.49874 0.07300 0.10510 0.02137 -417.93614 -297.13409 -224.03529 -0.01918 0.00000 0.00000 0.00000 + C 4.31349 1.09882 -0.46874 -0.07143 -0.04965 0.02913 -1350.68670 -287.73674 -278.90960 -0.00962 0.00000 0.00000 0.00000 + C 6.40232 0.11346 10.28143 -0.05077 0.00752 0.06132 509.62019 -319.13902 -1491.98909 0.01079 0.00000 0.00000 0.00000 + C 0.71294 0.19788 10.52844 0.02057 -0.06270 -0.03522 144.59325 -398.57420 1274.39486 0.00676 0.00000 0.00000 0.00000 + C 7.10200 1.31414 10.26682 0.02082 0.05468 0.03397 118.62676 -46.13544 -456.91228 -0.02006 0.00000 0.00000 0.00000 + C 0.01716 1.38024 10.41493 -0.02084 0.00944 -0.01606 985.62423 -630.98468 655.39408 0.02760 0.00000 0.00000 0.00000 + C 2.10788 2.32781 -0.36207 0.03171 -0.01409 -0.01555 -1811.55104 -55.42205 975.60370 0.00054 0.00000 0.00000 0.00000 + C 4.97551 2.30005 -0.41785 -0.00979 0.04182 0.00765 -823.87247 -271.72220 -313.48462 0.00668 0.00000 0.00000 0.00000 + C 2.79454 3.59004 -0.27659 0.03448 -0.05355 -0.01123 838.84844 -848.02563 -18.69091 -0.00642 0.00000 0.00000 0.00000 + C 4.23692 3.52513 -0.22558 -0.00135 0.01985 -0.01970 -816.36834 -106.86592 680.28682 -0.01645 0.00000 0.00000 0.00000 + C 6.44356 2.59517 10.49436 -0.06528 -0.04594 -0.02316 485.91844 988.54380 -223.31855 -0.00346 0.00000 0.00000 0.00000 + C 0.74320 2.58704 10.31601 -0.04550 0.03748 0.03082 -35.26380 -572.88543 1392.67091 -0.01287 0.00000 0.00000 0.00000 + C 7.02474 3.81579 10.52071 0.11028 0.01752 -0.03254 -460.55774 909.32120 -585.00873 0.02747 0.00000 0.00000 0.00000 + C -0.01784 3.87442 10.43564 0.01568 -0.03005 0.00394 806.76422 45.24676 693.25025 -0.03649 0.00000 0.00000 0.00000 +32 +time= 589.000 (fs) Energy= -186.43514 (Hartree) Temperature= 932.596 (Given Temp.= 636.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.35490 -0.19422 -0.42649 0.05431 0.03457 0.00227 -1013.52198 -1004.19697 261.47441 -0.01044 0.00000 0.00000 0.00000 + C 0.64284 -0.09948 -0.62858 0.05086 0.00825 0.04138 -1047.99526 1322.95998 -1061.84124 -0.00520 0.00000 0.00000 0.00000 + C 7.11354 1.11726 -0.38249 -0.03723 -0.03818 -0.02699 150.02168 1323.51136 392.78823 -0.02036 0.00000 0.00000 0.00000 + C -0.00983 1.13266 -0.47807 0.00372 0.00927 -0.01008 -576.96873 -1050.18530 576.03412 0.00720 0.00000 0.00000 0.00000 + C 2.16404 0.12449 10.36765 -0.03042 -0.01793 0.00195 -931.38601 494.09964 95.70229 0.00387 0.00000 0.00000 0.00000 + C 4.99544 0.14615 10.62784 -0.00118 0.01762 -0.04616 917.81259 386.00736 -668.57529 -0.01564 0.00000 0.00000 0.00000 + C 2.83402 1.34892 10.35415 0.07191 -0.01096 0.04011 -34.70511 551.77253 -48.59731 -0.00302 0.00000 0.00000 0.00000 + C 4.33400 1.42508 10.59706 -0.06294 -0.05001 -0.04060 1768.22921 -335.99630 958.88876 -0.01644 0.00000 0.00000 0.00000 + C 6.39049 2.32906 -0.49976 -0.00534 -0.03366 0.01359 152.62299 -1553.11579 -131.43907 0.01878 0.00000 0.00000 0.00000 + C 0.74550 2.36636 -0.43177 -0.06980 -0.00047 -0.00296 831.42210 477.06942 -382.44588 0.00946 0.00000 0.00000 0.00000 + C 7.10130 3.50339 -0.61048 -0.00591 0.05751 0.03762 -881.49811 1840.09373 -1496.85991 0.00592 0.00000 0.00000 0.00000 + C -0.00304 3.61370 -0.47880 -0.00889 -0.05172 -0.02398 -363.03471 605.80583 -899.03673 0.00032 0.00000 0.00000 0.00000 + C 2.14822 2.53916 10.43690 -0.02231 0.03586 -0.04072 535.91127 389.56344 1035.15902 0.03708 0.00000 0.00000 0.00000 + C 4.98007 2.64490 10.44863 0.04748 -0.02939 0.02526 364.56634 -456.80023 140.35947 0.02747 0.00000 0.00000 0.00000 + C 2.81600 3.76777 10.23256 0.04708 0.03744 0.06699 603.39739 -102.66983 -122.08786 -0.03407 0.00000 0.00000 0.00000 + C 4.27736 3.82843 10.52898 -0.03934 0.02649 -0.02954 1116.83646 -387.63767 -1361.67867 -0.00090 0.00000 0.00000 0.00000 + C 2.10713 -0.12060 -0.46050 -0.04195 -0.04764 -0.00434 -435.63205 1091.97885 -458.13584 0.02286 0.00000 0.00000 0.00000 + C 4.97824 -0.16906 -0.22810 -0.02520 0.01065 -0.03870 518.90739 -1834.22885 921.76233 0.00939 0.00000 0.00000 0.00000 + C 2.78891 1.02330 -0.50012 0.06764 0.10508 0.02273 -119.28440 136.48639 -137.79968 -0.01157 0.00000 0.00000 0.00000 + C 4.29685 1.09384 -0.47035 -0.05435 -0.04983 0.03198 -1663.68908 -497.61971 -161.04172 -0.01531 0.00000 0.00000 0.00000 + C 6.40537 0.11054 10.26889 -0.05014 0.02018 0.06101 304.46929 -291.62824 -1254.52938 0.01458 0.00000 0.00000 0.00000 + C 0.71526 0.19124 10.53986 0.02184 -0.05887 -0.03656 231.82309 -664.04912 1142.96279 0.01246 0.00000 0.00000 0.00000 + C 7.10406 1.31595 10.26361 0.02444 0.05492 0.03472 206.59375 180.73049 -320.98857 -0.02475 0.00000 0.00000 0.00000 + C 0.02627 1.37425 10.42090 -0.03169 0.01248 -0.01574 910.58892 -599.16038 596.35985 0.02743 0.00000 0.00000 0.00000 + C 2.09087 2.32666 -0.35285 0.06045 -0.01141 -0.01796 -1701.04661 -114.65891 922.46433 0.00576 0.00000 0.00000 0.00000 + C 4.96677 2.29904 -0.42070 -0.00626 0.03059 0.00865 -874.33541 -101.00713 -285.34545 0.00366 0.00000 0.00000 0.00000 + C 2.80446 3.57924 -0.27724 0.00882 -0.03351 -0.01229 992.14147 -1080.73758 -65.60571 -0.01264 0.00000 0.00000 0.00000 + C 4.22860 3.52487 -0.21952 0.00913 0.01047 -0.02118 -831.61002 -25.55402 606.40461 -0.00784 0.00000 0.00000 0.00000 + C 6.44577 2.60326 10.49113 -0.06168 -0.05120 -0.02316 220.16020 809.17006 -322.27274 -0.00538 0.00000 0.00000 0.00000 + C 0.74095 2.58281 10.33138 -0.03654 0.04049 0.02926 -224.93789 -423.76851 1537.30948 -0.01331 0.00000 0.00000 0.00000 + C 7.02467 3.82572 10.51344 0.11705 0.00609 -0.03055 -7.34702 992.93554 -727.23201 0.02870 0.00000 0.00000 0.00000 + C -0.00902 3.87363 10.44282 0.00657 -0.03318 0.00379 881.48827 -79.17007 717.84335 -0.03808 0.00000 0.00000 0.00000 +32 +time= 590.000 (fs) Energy= -186.43146 (Hartree) Temperature= 923.993 (Given Temp.= 636.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34693 -0.20292 -0.42376 0.05834 0.04712 0.00133 -797.16190 -869.71853 273.30545 -0.00482 0.00000 0.00000 0.00000 + C 0.63437 -0.08579 -0.63757 0.05807 -0.01132 0.04277 -846.27559 1369.19096 -899.56789 0.00055 0.00000 0.00000 0.00000 + C 7.11351 1.12903 -0.37964 -0.03846 -0.05682 -0.02546 -3.25474 1176.93169 284.25305 -0.01740 0.00000 0.00000 0.00000 + C -0.01550 1.12245 -0.47267 0.00612 0.03322 -0.01146 -566.74461 -1021.18992 539.40015 0.00863 0.00000 0.00000 0.00000 + C 2.15337 0.12874 10.36869 -0.01241 -0.02019 0.00263 -1066.17913 424.11567 104.67661 0.00250 0.00000 0.00000 0.00000 + C 5.00465 0.15078 10.61917 -0.00388 0.00677 -0.04574 921.20025 462.67746 -866.31640 -0.01237 0.00000 0.00000 0.00000 + C 2.83666 1.35403 10.35533 0.06989 -0.01669 0.04155 263.64507 511.23530 117.56311 -0.00769 0.00000 0.00000 0.00000 + C 4.34922 1.41961 10.60505 -0.07350 -0.04563 -0.04307 1522.81060 -546.73918 798.98806 -0.01690 0.00000 0.00000 0.00000 + C 6.39180 2.31199 -0.50052 -0.01241 0.00125 0.01049 131.82126 -1706.96976 -76.15680 0.01563 0.00000 0.00000 0.00000 + C 0.75099 2.37116 -0.43575 -0.09525 -0.00408 -0.00317 549.04466 479.44132 -398.19666 0.00750 0.00000 0.00000 0.00000 + C 7.09216 3.52435 -0.62402 -0.00187 0.02314 0.04052 -914.05598 2095.61741 -1354.14082 0.00263 0.00000 0.00000 0.00000 + C -0.00708 3.61766 -0.48887 -0.00882 -0.04693 -0.02515 -403.24343 396.46680 -1006.75871 -0.00389 0.00000 0.00000 0.00000 + C 2.15270 2.54458 10.44565 -0.02398 0.03270 -0.04054 448.08697 542.01377 875.45431 0.03823 0.00000 0.00000 0.00000 + C 4.98572 2.63907 10.45109 0.04803 -0.02332 0.02320 565.06677 -582.99460 246.57477 0.03150 0.00000 0.00000 0.00000 + C 2.82405 3.76829 10.23412 0.04190 0.04206 0.06584 804.36826 51.90791 155.05867 -0.03461 0.00000 0.00000 0.00000 + C 4.28700 3.82562 10.51401 -0.04256 0.02999 -0.02572 963.54480 -281.13772 -1496.66259 -0.00361 0.00000 0.00000 0.00000 + C 2.10099 -0.11156 -0.46530 -0.03263 -0.05959 -0.00305 -613.83581 904.01701 -480.28222 0.01448 0.00000 0.00000 0.00000 + C 4.98243 -0.18712 -0.22041 -0.04148 0.02779 -0.03941 418.93882 -1806.62471 769.42164 0.00585 0.00000 0.00000 0.00000 + C 2.79052 1.02904 -0.50056 0.05584 0.09581 0.02399 160.53341 574.14716 -44.60874 -0.00402 0.00000 0.00000 0.00000 + C 4.27781 1.08675 -0.47064 -0.03420 -0.04448 0.03409 -1904.51345 -709.07898 -29.64246 -0.01973 0.00000 0.00000 0.00000 + C 6.40636 0.10844 10.25876 -0.04486 0.03225 0.05972 98.96158 -210.43516 -1012.47675 0.01744 0.00000 0.00000 0.00000 + C 0.71850 0.18210 10.54988 0.02075 -0.05091 -0.03756 324.61359 -914.58273 1001.49493 0.01737 0.00000 0.00000 0.00000 + C 7.10716 1.32005 10.26182 0.02530 0.05177 0.03502 309.96256 410.47561 -179.65452 -0.02829 0.00000 0.00000 0.00000 + C 0.03414 1.36872 10.42626 -0.03974 0.01381 -0.01490 787.18387 -552.73836 536.42026 0.02579 0.00000 0.00000 0.00000 + C 2.07622 2.32503 -0.34429 0.08660 -0.00808 -0.01968 -1465.40978 -163.06782 856.24789 0.01101 0.00000 0.00000 0.00000 + C 4.95768 2.29929 -0.42322 -0.00327 0.01636 0.00956 -908.28638 25.11656 -251.99339 -0.00082 0.00000 0.00000 0.00000 + C 2.81484 3.56694 -0.27842 -0.01748 -0.01407 -0.01320 1037.75035 -1229.69959 -117.22423 -0.01716 0.00000 0.00000 0.00000 + C 4.22059 3.52505 -0.21428 0.02085 0.00070 -0.02239 -801.24833 17.67977 523.96109 0.00152 0.00000 0.00000 0.00000 + C 6.44543 2.60930 10.48692 -0.05313 -0.05104 -0.02265 -34.02232 603.85559 -421.37744 -0.00682 0.00000 0.00000 0.00000 + C 0.73717 2.58021 10.34811 -0.02602 0.04125 0.02720 -378.73430 -259.42438 1672.79282 -0.01303 0.00000 0.00000 0.00000 + C 7.02946 3.83599 10.50483 0.11693 -0.00741 -0.02818 478.69667 1027.20194 -860.65670 0.02780 0.00000 0.00000 0.00000 + C 0.00014 3.87145 10.45022 -0.00253 -0.03532 0.00330 916.73626 -217.69048 740.10350 -0.03731 0.00000 0.00000 0.00000 +32 +time= 591.000 (fs) Energy= -186.42837 (Hartree) Temperature= 913.089 (Given Temp.= 636.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34133 -0.20972 -0.42095 0.05699 0.05972 0.00110 -560.31837 -679.86309 280.58831 0.00069 0.00000 0.00000 0.00000 + C 0.62827 -0.07248 -0.64485 0.06332 -0.03195 0.04312 -610.83763 1330.99045 -727.90837 0.00616 0.00000 0.00000 0.00000 + C 7.11188 1.13852 -0.37784 -0.03601 -0.07421 -0.02343 -162.82427 948.77701 180.47429 -0.01351 0.00000 0.00000 0.00000 + C -0.02095 1.11355 -0.46772 0.00649 0.05475 -0.01232 -545.00518 -889.96515 495.33745 0.01006 0.00000 0.00000 0.00000 + C 2.14213 0.13217 10.36985 0.00745 -0.02075 0.00330 -1124.49646 343.06138 116.25671 0.00159 0.00000 0.00000 0.00000 + C 5.01376 0.15572 10.60856 -0.00773 -0.00518 -0.04454 910.98278 493.70058 -1061.55984 -0.00748 0.00000 0.00000 0.00000 + C 2.84221 1.35849 10.35823 0.06309 -0.02044 0.04218 555.18461 445.25179 290.68275 -0.01264 0.00000 0.00000 0.00000 + C 4.36150 1.41222 10.61131 -0.08069 -0.03805 -0.04476 1227.68836 -739.50939 625.45139 -0.01632 0.00000 0.00000 0.00000 + C 6.39262 2.29486 -0.50085 -0.02231 0.03583 0.00698 81.16935 -1712.71610 -33.12929 0.01237 0.00000 0.00000 0.00000 + C 0.75257 2.37581 -0.43989 -0.11256 -0.00747 -0.00345 157.48044 465.56791 -413.89586 0.00452 0.00000 0.00000 0.00000 + C 7.08289 3.54640 -0.63596 0.00514 -0.01179 0.04230 -927.67219 2204.99177 -1194.70223 0.00001 0.00000 0.00000 0.00000 + C -0.01150 3.61970 -0.50004 -0.00846 -0.03952 -0.02575 -442.43190 204.31599 -1117.50338 -0.00795 0.00000 0.00000 0.00000 + C 2.15621 2.55139 10.45278 -0.02304 0.02756 -0.03957 351.45426 681.11535 712.92556 0.03740 0.00000 0.00000 0.00000 + C 4.99340 2.63224 10.45454 0.04332 -0.01609 0.02077 767.86732 -683.45182 344.40658 0.03396 0.00000 0.00000 0.00000 + C 2.83388 3.77056 10.23841 0.03450 0.04444 0.06355 983.27796 226.70257 429.15982 -0.03302 0.00000 0.00000 0.00000 + C 4.29493 3.82403 10.49789 -0.04197 0.03039 -0.02126 793.16776 -158.56239 -1612.88383 -0.00712 0.00000 0.00000 0.00000 + C 2.09346 -0.10493 -0.47026 -0.02013 -0.06292 -0.00190 -753.10349 662.62866 -496.00034 0.00474 0.00000 0.00000 0.00000 + C 4.98493 -0.20415 -0.21430 -0.05413 0.04278 -0.03948 249.55253 -1702.91134 610.91136 0.00148 0.00000 0.00000 0.00000 + C 2.79445 1.03879 -0.50002 0.03784 0.07832 0.02503 393.15005 975.18915 54.63656 0.00335 0.00000 0.00000 0.00000 + C 4.25722 1.07777 -0.46953 -0.01152 -0.03510 0.03537 -2058.56483 -898.14026 111.57956 -0.02255 0.00000 0.00000 0.00000 + C 6.40549 0.10766 10.25105 -0.03476 0.04203 0.05771 -86.48038 -78.04460 -771.24143 0.01924 0.00000 0.00000 0.00000 + C 0.72263 0.17078 10.55840 0.01724 -0.03921 -0.03821 412.74447 -1131.62183 852.14669 0.02122 0.00000 0.00000 0.00000 + C 7.11133 1.32633 10.26146 0.02354 0.04569 0.03481 416.87387 627.81859 -35.54831 -0.03040 0.00000 0.00000 0.00000 + C 0.04041 1.36373 10.43104 -0.04450 0.01358 -0.01354 627.38592 -499.01997 478.05739 0.02265 0.00000 0.00000 0.00000 + C 2.06506 2.32305 -0.33649 0.10547 -0.00420 -0.02102 -1115.60250 -197.64641 780.13033 0.01544 0.00000 0.00000 0.00000 + C 4.94841 2.30022 -0.42536 -0.00038 0.00098 0.01052 -927.69439 93.13603 -213.93772 -0.00642 0.00000 0.00000 0.00000 + C 2.82456 3.55398 -0.28014 -0.04251 0.00371 -0.01388 971.86679 -1295.92285 -172.72318 -0.01952 0.00000 0.00000 0.00000 + C 4.21339 3.52525 -0.20994 0.03269 -0.00884 -0.02331 -719.89714 20.66821 434.46234 0.01114 0.00000 0.00000 0.00000 + C 6.44288 2.61326 10.48174 -0.04007 -0.04622 -0.02167 -254.62161 396.01158 -518.01737 -0.00744 0.00000 0.00000 0.00000 + C 0.73228 2.57931 10.36607 -0.01471 0.03937 0.02462 -489.10949 -89.98171 1796.34502 -0.01204 0.00000 0.00000 0.00000 + C 7.03912 3.84602 10.49500 0.10976 -0.02097 -0.02574 966.71708 1003.01328 -983.03756 0.02459 0.00000 0.00000 0.00000 + C 0.00926 3.86780 10.45781 -0.01120 -0.03620 0.00249 912.09627 -365.58338 758.53660 -0.03418 0.00000 0.00000 0.00000 +32 +time= 592.000 (fs) Energy= -186.42644 (Hartree) Temperature= 903.021 (Given Temp.= 635.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.33806 -0.21407 -0.41809 0.05033 0.07179 0.00173 -326.42993 -435.11113 286.23494 0.00562 0.00000 0.00000 0.00000 + C 0.62476 -0.06045 -0.65037 0.06608 -0.05103 0.04260 -350.90293 1203.72984 -552.07819 0.01112 0.00000 0.00000 0.00000 + C 7.10875 1.14497 -0.37700 -0.03107 -0.08895 -0.02117 -312.64894 645.01192 84.11139 -0.00926 0.00000 0.00000 0.00000 + C -0.02615 1.10689 -0.46326 0.00547 0.07204 -0.01285 -520.22322 -666.60576 446.20256 0.01153 0.00000 0.00000 0.00000 + C 2.13115 0.13475 10.37116 0.02821 -0.01988 0.00407 -1097.97205 258.42520 130.36863 0.00128 0.00000 0.00000 0.00000 + C 5.02259 0.16046 10.59605 -0.01273 -0.01732 -0.04262 882.43665 474.13378 -1250.16162 -0.00120 0.00000 0.00000 0.00000 + C 2.85039 1.36211 10.36290 0.05242 -0.02182 0.04196 818.63195 362.28560 466.53054 -0.01755 0.00000 0.00000 0.00000 + C 4.37048 1.40322 10.61573 -0.08450 -0.02760 -0.04571 898.13565 -899.97898 442.42961 -0.01501 0.00000 0.00000 0.00000 + C 6.39251 2.27915 -0.50089 -0.03370 0.06682 0.00358 -10.95904 -1570.86814 -4.35908 0.00904 0.00000 0.00000 0.00000 + C 0.74949 2.38018 -0.44419 -0.11832 -0.01081 -0.00336 -308.19244 436.39902 -429.76198 0.00036 0.00000 0.00000 0.00000 + C 7.07379 3.56804 -0.64620 0.01429 -0.04477 0.04264 -909.97627 2164.61226 -1024.08303 -0.00150 0.00000 0.00000 0.00000 + C -0.01629 3.62012 -0.51233 -0.00788 -0.03078 -0.02563 -479.19447 41.38110 -1228.48007 -0.01114 0.00000 0.00000 0.00000 + C 2.15879 2.55937 10.45830 -0.01965 0.02086 -0.03776 257.32720 797.89338 551.76257 0.03461 0.00000 0.00000 0.00000 + C 5.00290 2.62471 10.45886 0.03338 -0.00827 0.01799 950.25156 -752.73976 431.75803 0.03470 0.00000 0.00000 0.00000 + C 2.84518 3.77468 10.24535 0.02512 0.04449 0.06011 1129.96839 411.66130 694.07002 -0.02950 0.00000 0.00000 0.00000 + C 4.30115 3.82370 10.48081 -0.03776 0.02790 -0.01622 622.34532 -33.30254 -1707.15330 -0.01116 0.00000 0.00000 0.00000 + C 2.08506 -0.10089 -0.47532 -0.00595 -0.05949 -0.00077 -839.41657 404.54393 -505.79257 -0.00558 0.00000 0.00000 0.00000 + C 4.98519 -0.21947 -0.20980 -0.06198 0.05551 -0.03913 26.24489 -1532.22928 449.70108 -0.00346 0.00000 0.00000 0.00000 + C 2.79996 1.05182 -0.49843 0.01506 0.05501 0.02561 551.41192 1303.35381 158.51813 0.01057 0.00000 0.00000 0.00000 + C 4.23608 1.06730 -0.46694 0.01294 -0.02356 0.03586 -2114.20450 -1046.99545 258.52413 -0.02365 0.00000 0.00000 0.00000 + C 6.40318 0.10861 10.24570 -0.02012 0.04803 0.05512 -230.82521 95.75687 -535.15206 0.01982 0.00000 0.00000 0.00000 + C 0.72749 0.15780 10.56537 0.01161 -0.02474 -0.03841 485.72037 -1298.40661 697.15281 0.02377 0.00000 0.00000 0.00000 + C 7.11649 1.33452 10.26255 0.01950 0.03735 0.03413 515.96769 819.50348 108.52555 -0.03088 0.00000 0.00000 0.00000 + C 0.04487 1.35929 10.43528 -0.04583 0.01233 -0.01170 445.44166 -444.68740 423.79503 0.01814 0.00000 0.00000 0.00000 + C 2.05823 2.32089 -0.32953 0.11312 0.00020 -0.02240 -682.98229 -215.79043 696.06488 0.01832 0.00000 0.00000 0.00000 + C 4.93908 2.30120 -0.42707 0.00270 -0.01368 0.01151 -932.86330 97.56893 -171.19263 -0.01251 0.00000 0.00000 0.00000 + C 2.83256 3.54113 -0.28245 -0.06412 0.01938 -0.01422 799.47988 -1285.53636 -230.89373 -0.01981 0.00000 0.00000 0.00000 + C 4.20752 3.52510 -0.20654 0.04284 -0.01760 -0.02397 -587.27754 -15.88041 339.55196 0.02035 0.00000 0.00000 0.00000 + C 6.43866 2.61532 10.47564 -0.02318 -0.03799 -0.02036 -421.62715 206.07333 -609.77714 -0.00700 0.00000 0.00000 0.00000 + C 0.72676 2.58004 10.38512 -0.00308 0.03458 0.02144 -551.94146 72.74720 1905.24326 -0.01048 0.00000 0.00000 0.00000 + C 7.05337 3.85522 10.48407 0.09581 -0.03254 -0.02334 1425.09942 919.99967 -1093.43968 0.01926 0.00000 0.00000 0.00000 + C 0.01796 3.86263 10.46552 -0.01894 -0.03539 0.00145 869.17475 -516.94835 771.77996 -0.02880 0.00000 0.00000 0.00000 +32 +time= 593.000 (fs) Energy= -186.42634 (Hartree) Temperature= 898.286 (Given Temp.= 635.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.33688 -0.21546 -0.41515 0.03940 0.08212 0.00300 -118.66768 -138.69709 293.76130 0.00961 0.00000 0.00000 0.00000 + C 0.62398 -0.05050 -0.65414 0.06568 -0.06614 0.04142 -78.00315 994.23818 -376.60718 0.01493 0.00000 0.00000 0.00000 + C 7.10434 1.14774 -0.37703 -0.02533 -0.09896 -0.01904 -441.65680 277.88984 -3.37841 -0.00521 0.00000 0.00000 0.00000 + C -0.03113 1.10319 -0.45932 0.00411 0.08326 -0.01337 -498.30509 -369.47445 393.63447 0.01298 0.00000 0.00000 0.00000 + C 2.12132 0.13652 10.37263 0.04849 -0.01785 0.00489 -982.77643 176.53183 147.37968 0.00155 0.00000 0.00000 0.00000 + C 5.03090 0.16449 10.58177 -0.01874 -0.02868 -0.03997 830.98878 403.10231 -1428.24280 0.00601 0.00000 0.00000 0.00000 + C 2.86076 1.36483 10.36931 0.03896 -0.02103 0.04081 1036.64913 272.49696 640.74353 -0.02195 0.00000 0.00000 0.00000 + C 4.37598 1.39306 10.61827 -0.08489 -0.01518 -0.04593 549.74233 -1015.41731 253.88389 -0.01329 0.00000 0.00000 0.00000 + C 6.39100 2.26619 -0.50079 -0.04433 0.09124 0.00065 -150.41821 -1296.58412 10.42101 0.00553 0.00000 0.00000 0.00000 + C 0.74150 2.38410 -0.44863 -0.11165 -0.01428 -0.00259 -798.17072 392.28406 -444.27239 -0.00473 0.00000 0.00000 0.00000 + C 7.06527 3.58787 -0.65470 0.02376 -0.07364 0.04179 -852.10479 1982.37597 -849.08975 -0.00184 0.00000 0.00000 0.00000 + C -0.02142 3.61926 -0.52569 -0.00712 -0.02155 -0.02463 -512.48468 -85.90771 -1336.25216 -0.01283 0.00000 0.00000 0.00000 + C 2.16055 2.56822 10.46226 -0.01421 0.01324 -0.03512 176.38309 885.30204 396.26494 0.03003 0.00000 0.00000 0.00000 + C 5.01380 2.61683 10.46392 0.01889 -0.00060 0.01487 1089.64838 -788.02064 506.75816 0.03370 0.00000 0.00000 0.00000 + C 2.85753 3.78064 10.25478 0.01405 0.04218 0.05561 1235.43399 596.27953 943.70930 -0.02446 0.00000 0.00000 0.00000 + C 4.30582 3.82452 10.46305 -0.03040 0.02307 -0.01064 466.97332 82.07741 -1776.65154 -0.01534 0.00000 0.00000 0.00000 + C 2.07641 -0.09930 -0.48042 0.00824 -0.05196 0.00054 -865.21813 158.94986 -509.69002 -0.01545 0.00000 0.00000 0.00000 + C 4.98289 -0.23252 -0.20692 -0.06444 0.06589 -0.03855 -230.17325 -1304.67302 288.39547 -0.00854 0.00000 0.00000 0.00000 + C 2.80611 1.06715 -0.49579 -0.01001 0.02885 0.02559 614.48655 1532.72822 264.66737 0.01755 0.00000 0.00000 0.00000 + C 4.21544 1.05584 -0.46287 0.03801 -0.01153 0.03561 -2063.59758 -1145.93273 407.21294 -0.02307 0.00000 0.00000 0.00000 + C 6.40004 0.11156 10.24262 -0.00164 0.04959 0.05214 -314.38808 294.58319 -307.86367 0.01908 0.00000 0.00000 0.00000 + C 0.73283 0.14377 10.57076 0.00453 -0.00875 -0.03816 534.41722 -1402.54832 539.18681 0.02478 0.00000 0.00000 0.00000 + C 7.12247 1.34428 10.26505 0.01370 0.02735 0.03297 597.33389 975.14696 249.87313 -0.02963 0.00000 0.00000 0.00000 + C 0.04743 1.35534 10.43904 -0.04388 0.01063 -0.00949 256.41746 -394.31493 375.93496 0.01261 0.00000 0.00000 0.00000 + C 2.05607 2.31874 -0.32348 0.10784 0.00519 -0.02413 -215.90613 -215.27171 604.33763 0.01924 0.00000 0.00000 0.00000 + C 4.92985 2.30161 -0.42831 0.00630 -0.02623 0.01252 -922.96914 41.10677 -123.82039 -0.01816 0.00000 0.00000 0.00000 + C 2.83791 3.52905 -0.28535 -0.08003 0.03282 -0.01417 535.30175 -1207.15003 -290.06904 -0.01849 0.00000 0.00000 0.00000 + C 4.20341 3.52421 -0.20413 0.04942 -0.02505 -0.02444 -410.84320 -88.71222 240.83058 0.02846 0.00000 0.00000 0.00000 + C 6.43348 2.61581 10.46869 -0.00358 -0.02772 -0.01881 -518.11224 49.18763 -694.88428 -0.00537 0.00000 0.00000 0.00000 + C 0.72110 2.58220 10.40509 0.00844 0.02679 0.01762 -565.46268 215.89536 1996.55419 -0.00860 0.00000 0.00000 0.00000 + C 7.07161 3.86309 10.47215 0.07571 -0.04059 -0.02107 1823.46434 786.62706 -1191.53991 0.01229 0.00000 0.00000 0.00000 + C 0.02588 3.85599 10.47331 -0.02509 -0.03258 0.00027 792.01775 -664.09889 778.81215 -0.02141 0.00000 0.00000 0.00000 +32 +time= 594.000 (fs) Energy= -186.42863 (Hartree) Temperature= 903.237 (Given Temp.= 635.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.33732 -0.21345 -0.41210 0.02621 0.08886 0.00444 44.24060 200.81665 305.83011 0.01247 0.00000 0.00000 0.00000 + C 0.62591 -0.04330 -0.65619 0.06135 -0.07525 0.03991 193.44874 719.89847 -205.07615 0.01721 0.00000 0.00000 0.00000 + C 7.09888 1.14643 -0.37785 -0.02069 -0.10198 -0.01739 -545.87330 -131.34123 -82.08747 -0.00167 0.00000 0.00000 0.00000 + C -0.03594 1.10294 -0.45594 0.00341 0.08696 -0.01422 -480.81228 -25.00854 337.95852 0.01418 0.00000 0.00000 0.00000 + C 2.11351 0.13754 10.37431 0.06672 -0.01503 0.00595 -781.38956 102.60414 167.39716 0.00220 0.00000 0.00000 0.00000 + C 5.03842 0.16733 10.56585 -0.02542 -0.03820 -0.03675 752.63975 284.16117 -1591.94448 0.01346 0.00000 0.00000 0.00000 + C 2.87273 1.36669 10.37739 0.02359 -0.01840 0.03869 1196.54891 185.31191 808.69419 -0.02536 0.00000 0.00000 0.00000 + C 4.37796 1.38229 10.61891 -0.08168 -0.00191 -0.04537 198.36167 -1077.07714 63.78052 -0.01142 0.00000 0.00000 0.00000 + C 6.38767 2.25701 -0.50066 -0.05169 0.10677 -0.00145 -333.48169 -918.17089 13.08776 0.00167 0.00000 0.00000 0.00000 + C 0.72892 2.38743 -0.45318 -0.09439 -0.01785 -0.00116 -1258.74155 332.89098 -454.53257 -0.01017 0.00000 0.00000 0.00000 + C 7.05773 3.60463 -0.66145 0.03131 -0.09638 0.04023 -753.04151 1676.01493 -675.54710 -0.00137 0.00000 0.00000 0.00000 + C -0.02683 3.61751 -0.54006 -0.00603 -0.01261 -0.02270 -541.37929 -174.84093 -1436.64756 -0.01264 0.00000 0.00000 0.00000 + C 2.16172 2.57762 10.46477 -0.00743 0.00539 -0.03159 117.43845 939.09096 250.69497 0.02395 0.00000 0.00000 0.00000 + C 5.02546 2.60893 10.46960 0.00107 0.00638 0.01134 1166.53074 -789.67315 567.63855 0.03104 0.00000 0.00000 0.00000 + C 2.87045 3.78834 10.26651 0.00172 0.03778 0.05013 1292.17548 769.96028 1172.48533 -0.01837 0.00000 0.00000 0.00000 + C 4.30923 3.82629 10.44486 -0.02064 0.01671 -0.00455 340.81702 177.34240 -1818.76785 -0.01923 0.00000 0.00000 0.00000 + C 2.06811 -0.09986 -0.48549 0.02111 -0.04275 0.00210 -830.28413 -55.90855 -506.95105 -0.02382 0.00000 0.00000 0.00000 + C 4.97792 -0.24283 -0.20563 -0.06183 0.07389 -0.03782 -496.25735 -1031.00377 128.77103 -0.01318 0.00000 0.00000 0.00000 + C 2.81183 1.08365 -0.49208 -0.03421 0.00255 0.02494 572.46716 1650.37224 370.12688 0.02403 0.00000 0.00000 0.00000 + C 4.19640 1.04392 -0.45733 0.06174 -0.00032 0.03472 -1904.38373 -1192.35967 553.92806 -0.02114 0.00000 0.00000 0.00000 + C 6.39683 0.11655 10.24170 0.01936 0.04686 0.04876 -320.85286 499.19740 -92.11893 0.01702 0.00000 0.00000 0.00000 + C 0.73836 0.12940 10.57457 -0.00304 0.00740 -0.03753 552.54283 -1437.23191 380.90061 0.02411 0.00000 0.00000 0.00000 + C 7.12900 1.35515 10.26890 0.00665 0.01634 0.03140 653.27813 1087.14964 385.85032 -0.02668 0.00000 0.00000 0.00000 + C 0.04818 1.35184 10.44240 -0.03894 0.00904 -0.00699 74.80738 -349.95908 336.28526 0.00656 0.00000 0.00000 0.00000 + C 2.05837 2.31681 -0.31844 0.09088 0.01059 -0.02622 229.94900 -193.59672 503.95133 0.01838 0.00000 0.00000 0.00000 + C 4.92089 2.30093 -0.42903 0.01043 -0.03583 0.01351 -895.98161 -67.30376 -71.99209 -0.02249 0.00000 0.00000 0.00000 + C 2.83995 3.51835 -0.28884 -0.08845 0.04421 -0.01367 203.98278 -1070.23686 -348.35001 -0.01626 0.00000 0.00000 0.00000 + C 4.20135 3.52229 -0.20274 0.05084 -0.03077 -0.02485 -206.22945 -192.12198 139.55225 0.03481 0.00000 0.00000 0.00000 + C 6.42816 2.61515 10.46097 0.01724 -0.01667 -0.01708 -532.38691 -65.41036 -771.90468 -0.00263 0.00000 0.00000 0.00000 + C 0.71580 2.58546 10.42576 0.01954 0.01619 0.01326 -530.02762 326.38877 2067.26608 -0.00676 0.00000 0.00000 0.00000 + C 7.09295 3.86927 10.45938 0.05062 -0.04450 -0.01887 2134.39816 618.07814 -1277.37196 0.00442 0.00000 0.00000 0.00000 + C 0.03275 3.84801 10.48110 -0.02909 -0.02749 -0.00096 687.49602 -798.03352 779.09297 -0.01232 0.00000 0.00000 0.00000 +32 +time= 595.000 (fs) Energy= -186.43362 (Hartree) Temperature= 920.687 (Given Temp.= 634.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.33884 -0.20778 -0.40887 0.01306 0.08976 0.00529 152.24351 566.85710 323.05748 0.01423 0.00000 0.00000 0.00000 + C 0.63037 -0.03924 -0.65659 0.05283 -0.07752 0.03829 445.94280 406.81540 -39.67507 0.01786 0.00000 0.00000 0.00000 + C 7.09259 1.14091 -0.37939 -0.01835 -0.09630 -0.01635 -629.38565 -551.79236 -153.59876 0.00127 0.00000 0.00000 0.00000 + C -0.04059 1.10628 -0.45316 0.00384 0.08249 -0.01555 -465.07244 333.97893 278.04900 0.01486 0.00000 0.00000 0.00000 + C 2.10847 0.13794 10.37622 0.08130 -0.01163 0.00733 -503.31686 40.20922 191.34721 0.00296 0.00000 0.00000 0.00000 + C 5.04487 0.16858 10.54847 -0.03206 -0.04493 -0.03306 645.03038 125.50785 -1738.05313 0.02031 0.00000 0.00000 0.00000 + C 2.88562 1.36777 10.38705 0.00718 -0.01443 0.03553 1289.67822 108.72376 965.52139 -0.02735 0.00000 0.00000 0.00000 + C 4.37657 1.37148 10.61767 -0.07475 0.01081 -0.04401 -139.49990 -1081.17881 -123.71633 -0.00952 0.00000 0.00000 0.00000 + C 6.38221 2.25226 -0.50059 -0.05398 0.11217 -0.00258 -545.67064 -474.25300 7.01606 -0.00264 0.00000 0.00000 0.00000 + C 0.71248 2.39001 -0.45775 -0.07032 -0.02113 0.00063 -1643.91731 258.03354 -457.74276 -0.01517 0.00000 0.00000 0.00000 + C 7.05152 3.61735 -0.66652 0.03494 -0.11112 0.03864 -621.18785 1272.34874 -507.16147 -0.00069 0.00000 0.00000 0.00000 + C -0.03247 3.61525 -0.55531 -0.00466 -0.00452 -0.01991 -564.40027 -226.28147 -1525.31481 -0.01058 0.00000 0.00000 0.00000 + C 2.16259 2.58720 10.46596 -0.00008 -0.00205 -0.02711 86.32614 958.04068 119.38803 0.01679 0.00000 0.00000 0.00000 + C 5.03713 2.60133 10.47572 -0.01822 0.01229 0.00748 1166.80530 -760.56451 612.40211 0.02693 0.00000 0.00000 0.00000 + C 2.88340 3.79757 10.28026 -0.01116 0.03151 0.04386 1294.71660 923.16925 1375.23701 -0.01164 0.00000 0.00000 0.00000 + C 4.31177 3.82875 10.42655 -0.00940 0.00954 0.00183 254.40560 245.69901 -1831.19053 -0.02242 0.00000 0.00000 0.00000 + C 2.06070 -0.10218 -0.49045 0.03177 -0.03353 0.00396 -740.26414 -232.13310 -496.50954 -0.02996 0.00000 0.00000 0.00000 + C 4.97043 -0.25005 -0.20591 -0.05498 0.07933 -0.03691 -749.74762 -722.41734 -27.79975 -0.01683 0.00000 0.00000 0.00000 + C 2.81613 1.10020 -0.48737 -0.05422 -0.02219 0.02367 429.21721 1655.09621 471.71938 0.02946 0.00000 0.00000 0.00000 + C 4.17997 1.03203 -0.45038 0.08162 0.00943 0.03325 -1642.91814 -1189.46984 695.26580 -0.01837 0.00000 0.00000 0.00000 + C 6.39443 0.12346 10.24279 0.04074 0.04070 0.04499 -239.86540 690.83569 109.42703 0.01379 0.00000 0.00000 0.00000 + C 0.74374 0.11538 10.57682 -0.01002 0.02247 -0.03659 538.02577 -1401.61970 224.62350 0.02166 0.00000 0.00000 0.00000 + C 7.13578 1.36665 10.27404 -0.00090 0.00488 0.02939 678.40864 1150.75506 514.05884 -0.02216 0.00000 0.00000 0.00000 + C 0.04732 1.34873 10.44547 -0.03146 0.00791 -0.00434 -86.20641 -311.39996 306.23852 0.00057 0.00000 0.00000 0.00000 + C 2.06442 2.31531 -0.31450 0.06554 0.01605 -0.02844 604.20530 -149.18774 393.93420 0.01639 0.00000 0.00000 0.00000 + C 4.91239 2.29878 -0.42919 0.01489 -0.04211 0.01445 -849.82015 -214.95981 -16.01885 -0.02495 0.00000 0.00000 0.00000 + C 2.83833 3.50951 -0.29287 -0.08841 0.05365 -0.01275 -161.83554 -884.00454 -403.55226 -0.01380 0.00000 0.00000 0.00000 + C 4.20139 3.51910 -0.20237 0.04642 -0.03442 -0.02524 4.28660 -318.45287 36.47578 0.03893 0.00000 0.00000 0.00000 + C 6.42356 2.61381 10.45258 0.03732 -0.00575 -0.01529 -459.38753 -133.98844 -839.69198 0.00080 0.00000 0.00000 0.00000 + C 0.71133 2.58938 10.44691 0.02993 0.00334 0.00860 -447.54775 392.07309 2114.68720 -0.00527 0.00000 0.00000 0.00000 + C 7.11631 3.87359 10.44587 0.02210 -0.04458 -0.01659 2335.78347 432.22758 -1350.78685 -0.00347 0.00000 0.00000 0.00000 + C 0.03840 3.83892 10.48883 -0.03034 -0.02013 -0.00213 564.96808 -908.66762 772.36355 -0.00197 0.00000 0.00000 0.00000 +32 +time= 596.000 (fs) Energy= -186.44112 (Hartree) Temperature= 950.561 (Given Temp.= 634.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34089 -0.19845 -0.40544 0.00166 0.08307 0.00504 205.10317 933.33866 342.83943 0.01508 0.00000 0.00000 0.00000 + C 0.63698 -0.03839 -0.65540 0.04038 -0.07331 0.03656 660.91902 84.77734 118.33938 0.01705 0.00000 0.00000 0.00000 + C 7.08557 1.13146 -0.38159 -0.01821 -0.08136 -0.01601 -701.18365 -945.33930 -220.10283 0.00374 0.00000 0.00000 0.00000 + C -0.04506 1.11300 -0.45104 0.00523 0.07024 -0.01727 -446.38920 671.92643 212.21193 0.01486 0.00000 0.00000 0.00000 + C 2.10682 0.13786 10.37842 0.09073 -0.00787 0.00915 -165.15500 -7.98489 220.34124 0.00358 0.00000 0.00000 0.00000 + C 5.04996 0.16798 10.52984 -0.03760 -0.04821 -0.02923 508.88969 -60.46822 -1863.69264 0.02578 0.00000 0.00000 0.00000 + C 2.89873 1.36826 10.39811 -0.00954 -0.00971 0.03131 1311.31701 48.56428 1105.98231 -0.02766 0.00000 0.00000 0.00000 + C 4.37210 1.36118 10.61463 -0.06405 0.02174 -0.04191 -446.77138 -1029.94576 -304.41347 -0.00751 0.00000 0.00000 0.00000 + C 6.37456 2.25217 -0.50062 -0.05062 0.10765 -0.00273 -764.83452 -8.97089 -3.69462 -0.00734 0.00000 0.00000 0.00000 + C 0.69324 2.39170 -0.46228 -0.04354 -0.02350 0.00237 -1923.66668 169.33781 -452.38883 -0.01897 0.00000 0.00000 0.00000 + C 7.04679 3.62542 -0.66997 0.03342 -0.11675 0.03763 -473.36856 806.49404 -344.80727 -0.00044 0.00000 0.00000 0.00000 + C -0.03828 3.61281 -0.57129 -0.00303 0.00240 -0.01637 -580.15968 -243.50625 -1598.05274 -0.00704 0.00000 0.00000 0.00000 + C 2.16344 2.59663 10.46603 0.00708 -0.00859 -0.02175 85.45269 943.71464 6.87623 0.00896 0.00000 0.00000 0.00000 + C 5.04797 2.59428 10.48212 -0.03657 0.01694 0.00333 1084.48828 -705.22531 639.40223 0.02157 0.00000 0.00000 0.00000 + C 2.89581 3.80804 10.29574 -0.02365 0.02372 0.03709 1240.73276 1047.36182 1547.52240 -0.00469 0.00000 0.00000 0.00000 + C 4.31392 3.83159 10.40842 0.00209 0.00212 0.00811 214.05728 283.49848 -1812.41850 -0.02457 0.00000 0.00000 0.00000 + C 2.05466 -0.10587 -0.49522 0.03993 -0.02506 0.00607 -604.78996 -368.89267 -477.16416 -0.03356 0.00000 0.00000 0.00000 + C 4.96071 -0.25396 -0.20770 -0.04498 0.08185 -0.03581 -971.75733 -390.97750 -179.82932 -0.01919 0.00000 0.00000 0.00000 + C 2.81816 1.11574 -0.48170 -0.06704 -0.04454 0.02199 203.06943 1553.45160 566.33068 0.03323 0.00000 0.00000 0.00000 + C 4.16701 1.02059 -0.44210 0.09514 0.01763 0.03125 -1296.40852 -1143.26110 828.00157 -0.01521 0.00000 0.00000 0.00000 + C 6.39373 0.13200 10.24574 0.05992 0.03227 0.04094 -70.46702 854.33222 294.16168 0.00960 0.00000 0.00000 0.00000 + C 0.74867 0.10238 10.57754 -0.01532 0.03556 -0.03542 493.39351 -1300.38717 72.37499 0.01748 0.00000 0.00000 0.00000 + C 7.14249 1.37829 10.28036 -0.00826 -0.00640 0.02702 670.51371 1163.80536 631.98130 -0.01628 0.00000 0.00000 0.00000 + C 0.04516 1.34596 10.44833 -0.02198 0.00726 -0.00159 -215.35621 -276.86833 286.40741 -0.00484 0.00000 0.00000 0.00000 + C 2.07312 2.31449 -0.31176 0.03572 0.02092 -0.03034 870.61942 -82.12068 274.25557 0.01406 0.00000 0.00000 0.00000 + C 4.90456 2.29491 -0.42875 0.01942 -0.04496 0.01524 -783.22500 -387.20693 43.60968 -0.02518 0.00000 0.00000 0.00000 + C 2.83308 3.50294 -0.29741 -0.08023 0.06139 -0.01143 -525.27022 -657.42087 -453.65472 -0.01154 0.00000 0.00000 0.00000 + C 4.20335 3.51452 -0.20305 0.03663 -0.03560 -0.02564 195.57616 -458.38094 -67.81081 0.04044 0.00000 0.00000 0.00000 + C 6.42054 2.61225 10.44360 0.05429 0.00438 -0.01340 -302.76036 -156.86092 -897.57578 0.00426 0.00000 0.00000 0.00000 + C 0.70811 2.59342 10.46828 0.03930 -0.01080 0.00385 -321.45993 403.44803 2137.08083 -0.00434 0.00000 0.00000 0.00000 + C 7.14043 3.87605 10.43176 -0.00792 -0.04166 -0.01407 2412.46475 245.82360 -1410.90310 -0.01052 0.00000 0.00000 0.00000 + C 0.04276 3.82906 10.49641 -0.02847 -0.01078 -0.00315 436.42633 -986.05656 758.78996 0.00921 0.00000 0.00000 0.00000 +32 +time= 597.000 (fs) Energy= -186.45033 (Hartree) Temperature= 988.743 (Given Temp.= 634.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34299 -0.18578 -0.40183 -0.00730 0.06801 0.00330 210.08209 1266.78363 360.35228 0.01528 0.00000 0.00000 0.00000 + C 0.64519 -0.04057 -0.65273 0.02511 -0.06406 0.03459 821.14221 -217.73975 267.64337 0.01506 0.00000 0.00000 0.00000 + C 7.07788 1.11874 -0.38443 -0.01892 -0.05817 -0.01609 -769.76048 -1271.63232 -284.08983 0.00603 0.00000 0.00000 0.00000 + C -0.04926 1.12255 -0.44965 0.00668 0.05161 -0.01918 -420.81156 954.92994 139.08724 0.01406 0.00000 0.00000 0.00000 + C 2.10892 0.13746 10.38098 0.09399 -0.00388 0.01142 209.77233 -40.29860 255.89536 0.00388 0.00000 0.00000 0.00000 + C 5.05346 0.16540 10.51016 -0.04074 -0.04765 -0.02560 349.52432 -258.33841 -1967.23528 0.02923 0.00000 0.00000 0.00000 + C 2.91134 1.36834 10.41035 -0.02600 -0.00468 0.02612 1260.16462 8.16231 1224.71573 -0.02623 0.00000 0.00000 0.00000 + C 4.36504 1.35187 10.60988 -0.04972 0.03003 -0.03913 -706.31929 -931.15008 -474.24809 -0.00524 0.00000 0.00000 0.00000 + C 6.36490 2.25652 -0.50077 -0.04231 0.09487 -0.00216 -966.25246 434.16252 -15.00871 -0.01211 0.00000 0.00000 0.00000 + C 0.67239 2.39241 -0.46666 -0.01704 -0.02427 0.00370 -2085.42675 71.07277 -438.64838 -0.02104 0.00000 0.00000 0.00000 + C 7.04347 3.62860 -0.67184 0.02685 -0.11326 0.03742 -331.53693 318.64757 -186.90834 -0.00119 0.00000 0.00000 0.00000 + C -0.04415 3.61050 -0.58780 -0.00125 0.00787 -0.01224 -587.38026 -231.41393 -1651.04413 -0.00268 0.00000 0.00000 0.00000 + C 2.16458 2.60563 10.46521 0.01335 -0.01403 -0.01564 113.81085 899.81481 -82.79400 0.00087 0.00000 0.00000 0.00000 + C 5.05722 2.58798 10.48859 -0.05155 0.02043 -0.00120 924.17672 -629.13915 647.20434 0.01517 0.00000 0.00000 0.00000 + C 2.90713 3.81940 10.31260 -0.03468 0.01480 0.03002 1132.17174 1135.48093 1686.04015 0.00206 0.00000 0.00000 0.00000 + C 4.31612 3.83448 10.39080 0.01256 -0.00512 0.01391 220.72243 289.64347 -1762.71148 -0.02539 0.00000 0.00000 0.00000 + C 2.05031 -0.11056 -0.49970 0.04554 -0.01756 0.00834 -434.95984 -468.69522 -447.94777 -0.03460 0.00000 0.00000 0.00000 + C 4.94923 -0.25447 -0.21096 -0.03296 0.08091 -0.03433 -1148.06222 -50.56798 -325.67593 -0.02017 0.00000 0.00000 0.00000 + C 2.81741 1.12930 -0.47519 -0.07088 -0.06406 0.02008 -74.67335 1356.06903 651.59569 0.03479 0.00000 0.00000 0.00000 + C 4.15808 1.00999 -0.43261 0.10020 0.02470 0.02866 -893.07900 -1060.35222 948.99494 -0.01192 0.00000 0.00000 0.00000 + C 6.39550 0.14180 10.25033 0.07418 0.02263 0.03680 176.79882 979.41456 459.89980 0.00467 0.00000 0.00000 0.00000 + C 0.75293 0.09096 10.57680 -0.01818 0.04602 -0.03412 425.89137 -1142.23884 -74.15084 0.01179 0.00000 0.00000 0.00000 + C 7.14879 1.38956 10.28774 -0.01471 -0.01700 0.02443 630.43855 1126.92898 737.36035 -0.00930 0.00000 0.00000 0.00000 + C 0.04213 1.34352 10.45110 -0.01110 0.00696 0.00116 -303.86238 -244.47519 277.18242 -0.00927 0.00000 0.00000 0.00000 + C 2.08322 2.31454 -0.31029 0.00491 0.02454 -0.03169 1009.76236 4.70069 146.78898 0.01204 0.00000 0.00000 0.00000 + C 4.89760 2.28922 -0.42769 0.02351 -0.04448 0.01586 -696.18421 -568.73407 105.81781 -0.02313 0.00000 0.00000 0.00000 + C 2.82457 3.49895 -0.30238 -0.06521 0.06730 -0.00984 -850.69253 -398.80589 -496.69689 -0.00958 0.00000 0.00000 0.00000 + C 4.20679 3.50851 -0.20478 0.02296 -0.03389 -0.02604 344.55875 -600.77386 -172.83611 0.03915 0.00000 0.00000 0.00000 + C 6.41977 2.61087 10.43416 0.06599 0.01335 -0.01141 -76.55664 -137.40010 -944.71209 0.00715 0.00000 0.00000 0.00000 + C 0.70654 2.59697 10.48961 0.04731 -0.02488 -0.00093 -156.77609 355.32494 2133.45185 -0.00400 0.00000 0.00000 0.00000 + C 7.16401 3.87677 10.41720 -0.03734 -0.03675 -0.01132 2358.01790 72.13351 -1456.15011 -0.01601 0.00000 0.00000 0.00000 + C 0.04592 3.81884 10.50380 -0.02341 -0.00018 -0.00405 315.29894 -1021.51406 738.82765 0.02061 0.00000 0.00000 0.00000 +32 +time= 598.000 (fs) Energy= -186.45992 (Hartree) Temperature= 1026.845 (Given Temp.= 633.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34477 -0.17047 -0.39814 -0.01439 0.04521 0.00037 177.51666 1530.63385 369.35551 0.01505 0.00000 0.00000 0.00000 + C 0.65433 -0.04535 -0.64866 0.00839 -0.05165 0.03219 914.23371 -478.28507 406.37345 0.01224 0.00000 0.00000 0.00000 + C 7.06950 1.10379 -0.38790 -0.01841 -0.02876 -0.01635 -838.01834 -1495.04074 -346.79866 0.00837 0.00000 0.00000 0.00000 + C -0.05315 1.13410 -0.44906 0.00717 0.02851 -0.02082 -388.17810 1155.24471 58.46822 0.01248 0.00000 0.00000 0.00000 + C 2.11486 0.13690 10.38398 0.09079 0.00024 0.01408 593.42201 -55.77038 299.55877 0.00380 0.00000 0.00000 0.00000 + C 5.05524 0.16089 10.48968 -0.04030 -0.04326 -0.02233 177.83306 -450.96944 -2048.31981 0.03042 0.00000 0.00000 0.00000 + C 2.92272 1.36823 10.42352 -0.04157 0.00021 0.02028 1137.86654 -11.19162 1316.86967 -0.02319 0.00000 0.00000 0.00000 + C 4.35602 1.34391 10.60359 -0.03236 0.03527 -0.03589 -901.91361 -796.32899 -629.29244 -0.00257 0.00000 0.00000 0.00000 + C 6.35362 2.26470 -0.50101 -0.03067 0.07642 -0.00116 -1128.21549 818.65564 -23.82276 -0.01650 0.00000 0.00000 0.00000 + C 0.65109 2.39212 -0.47085 0.00734 -0.02281 0.00440 -2129.78000 -29.54075 -418.14946 -0.02115 0.00000 0.00000 0.00000 + C 7.04130 3.62709 -0.67215 0.01649 -0.10193 0.03781 -217.10054 -150.69244 -30.94892 -0.00311 0.00000 0.00000 0.00000 + C -0.05000 3.60854 -0.60461 0.00058 0.01170 -0.00762 -585.25092 -196.23601 -1681.11737 0.00176 0.00000 0.00000 0.00000 + C 2.16625 2.61394 10.46374 0.01827 -0.01825 -0.00904 167.30370 831.07938 -146.14563 -0.00707 0.00000 0.00000 0.00000 + C 5.06423 2.58261 10.49493 -0.06116 0.02293 -0.00607 701.00711 -537.47125 634.18999 0.00799 0.00000 0.00000 0.00000 + C 2.91689 3.83122 10.33048 -0.04303 0.00506 0.02291 975.74826 1182.31600 1788.52832 0.00819 0.00000 0.00000 0.00000 + C 4.31882 3.83713 10.37396 0.02079 -0.01202 0.01903 269.63682 265.01305 -1683.96733 -0.02474 0.00000 0.00000 0.00000 + C 2.04788 -0.11591 -0.50379 0.04861 -0.01079 0.01059 -242.46258 -535.10023 -408.27664 -0.03332 0.00000 0.00000 0.00000 + C 4.93653 -0.25164 -0.21559 -0.01991 0.07581 -0.03242 -1269.36499 282.49823 -462.85017 -0.01992 0.00000 0.00000 0.00000 + C 2.81376 1.14006 -0.46793 -0.06584 -0.08026 0.01817 -364.97757 1076.14938 725.98896 0.03382 0.00000 0.00000 0.00000 + C 4.15337 1.00053 -0.42206 0.09605 0.03116 0.02550 -470.35531 -945.83687 1054.96842 -0.00859 0.00000 0.00000 0.00000 + C 6.40029 0.15240 10.25639 0.08140 0.01241 0.03268 479.46133 1060.34693 605.33108 -0.00071 0.00000 0.00000 0.00000 + C 0.75639 0.08156 10.57467 -0.01839 0.05358 -0.03267 345.97602 -939.08293 -213.54173 0.00509 0.00000 0.00000 0.00000 + C 7.15441 1.39999 10.29602 -0.01957 -0.02649 0.02172 562.26027 1043.18895 828.55224 -0.00149 0.00000 0.00000 0.00000 + C 0.03867 1.34139 10.45389 0.00053 0.00681 0.00378 -345.72476 -212.87809 278.41559 -0.01250 0.00000 0.00000 0.00000 + C 2.09339 2.31559 -0.31015 -0.02416 0.02637 -0.03233 1017.55221 105.46045 14.64538 0.01065 0.00000 0.00000 0.00000 + C 4.89169 2.28178 -0.42600 0.02674 -0.04090 0.01628 -590.99817 -744.50884 169.59571 -0.01910 0.00000 0.00000 0.00000 + C 2.81349 3.49778 -0.30769 -0.04550 0.07091 -0.00813 -1108.16582 -117.34930 -531.14730 -0.00780 0.00000 0.00000 0.00000 + C 4.21114 3.50118 -0.20756 0.00742 -0.02899 -0.02627 434.70017 -732.65042 -277.81560 0.03510 0.00000 0.00000 0.00000 + C 6.42173 2.61006 10.42435 0.07074 0.02091 -0.00921 195.56100 -80.88408 -980.06305 0.00909 0.00000 0.00000 0.00000 + C 0.70694 2.59946 10.51065 0.05340 -0.03739 -0.00571 39.57284 248.70452 2103.26631 -0.00417 0.00000 0.00000 0.00000 + C 7.18577 3.87597 10.40235 -0.06396 -0.03065 -0.00839 2175.59286 -79.77599 -1484.85225 -0.01962 0.00000 0.00000 0.00000 + C 0.04807 3.80875 10.51093 -0.01561 0.01068 -0.00480 215.26163 -1009.69765 713.00151 0.03148 0.00000 0.00000 0.00000 +32 +time= 599.000 (fs) Energy= -186.46834 (Hartree) Temperature= 1053.957 (Given Temp.= 633.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34593 -0.15356 -0.39449 -0.02082 0.01655 -0.00326 115.66957 1691.77639 364.94995 0.01463 0.00000 0.00000 0.00000 + C 0.66368 -0.05217 -0.64334 -0.00827 -0.03794 0.02930 934.12924 -682.53221 531.86417 0.00886 0.00000 0.00000 0.00000 + C 7.06049 1.08790 -0.39198 -0.01498 0.00435 -0.01657 -900.19905 -1589.26843 -408.41367 0.01093 0.00000 0.00000 0.00000 + C -0.05667 1.14664 -0.44934 0.00607 0.00301 -0.02188 -352.60622 1253.84257 -27.94596 0.01026 0.00000 0.00000 0.00000 + C 2.12442 0.13636 10.38750 0.08143 0.00454 0.01698 956.39118 -53.90103 352.49116 0.00341 0.00000 0.00000 0.00000 + C 5.05533 0.15467 10.46861 -0.03557 -0.03529 -0.01926 9.72809 -621.27535 -2107.44976 0.02945 0.00000 0.00000 0.00000 + C 2.93221 1.36813 10.43731 -0.05554 0.00473 0.01408 949.28903 -10.15970 1379.06886 -0.01891 0.00000 0.00000 0.00000 + C 4.34582 1.33752 10.59593 -0.01301 0.03757 -0.03246 -1020.30135 -639.03964 -766.57866 0.00055 0.00000 0.00000 0.00000 + C 6.34126 2.27589 -0.50130 -0.01736 0.05493 -0.00003 -1236.07091 1119.10244 -28.28887 -0.02005 0.00000 0.00000 0.00000 + C 0.63043 2.39089 -0.47478 0.02879 -0.01889 0.00440 -2065.82831 -122.62281 -393.54839 -0.01929 0.00000 0.00000 0.00000 + C 7.03984 3.62143 -0.67090 0.00432 -0.08479 0.03835 -145.99217 -566.40570 124.57085 -0.00609 0.00000 0.00000 0.00000 + C -0.05574 3.60708 -0.62147 0.00229 0.01380 -0.00266 -573.56866 -145.12777 -1685.73803 0.00554 0.00000 0.00000 0.00000 + C 2.16865 2.62137 10.46193 0.02150 -0.02136 -0.00212 239.60642 743.02586 -180.96014 -0.01438 0.00000 0.00000 0.00000 + C 5.06862 2.57826 10.50092 -0.06425 0.02457 -0.01127 439.04216 -434.87865 599.15086 0.00034 0.00000 0.00000 0.00000 + C 2.92472 3.84307 10.34902 -0.04767 -0.00522 0.01593 783.78063 1184.29543 1854.01967 0.01344 0.00000 0.00000 0.00000 + C 4.32233 3.83925 10.35817 0.02569 -0.01845 0.02347 350.64242 211.47628 -1579.24509 -0.02266 0.00000 0.00000 0.00000 + C 2.04749 -0.12162 -0.50737 0.04905 -0.00442 0.01269 -39.20701 -570.85978 -358.41769 -0.03007 0.00000 0.00000 0.00000 + C 4.92323 -0.24575 -0.22147 -0.00656 0.06608 -0.02994 -1330.84659 588.95456 -588.55715 -0.01872 0.00000 0.00000 0.00000 + C 2.80747 1.14736 -0.46004 -0.05378 -0.09230 0.01643 -629.23197 729.84845 788.91294 0.03036 0.00000 0.00000 0.00000 + C 4.15268 0.99250 -0.41063 0.08356 0.03741 0.02180 -68.90408 -803.02182 1142.73092 -0.00511 0.00000 0.00000 0.00000 + C 6.40835 0.16334 10.26368 0.08050 0.00187 0.02855 805.71951 1094.40882 729.67992 -0.00625 0.00000 0.00000 0.00000 + C 0.75904 0.07452 10.57122 -0.01617 0.05815 -0.03100 265.05225 -704.38966 -344.24270 -0.00204 0.00000 0.00000 0.00000 + C 7.15915 1.40917 10.30507 -0.02225 -0.03438 0.01906 473.09219 917.94371 904.40203 0.00683 0.00000 0.00000 0.00000 + C 0.03529 1.33957 10.45678 0.01214 0.00663 0.00615 -338.03096 -181.56177 289.42715 -0.01447 0.00000 0.00000 0.00000 + C 2.10242 2.31771 -0.31133 -0.04945 0.02601 -0.03236 902.29994 211.93414 -118.28580 0.00979 0.00000 0.00000 0.00000 + C 4.88697 2.27278 -0.42366 0.02864 -0.03438 0.01650 -471.90668 -900.47020 233.61192 -0.01364 0.00000 0.00000 0.00000 + C 2.80072 3.49953 -0.31325 -0.02345 0.07149 -0.00643 -1277.17463 175.36743 -556.13748 -0.00594 0.00000 0.00000 0.00000 + C 4.21572 3.49279 -0.21137 -0.00800 -0.02092 -0.02627 458.25380 -839.93174 -381.21683 0.02854 0.00000 0.00000 0.00000 + C 6.42655 2.61012 10.41433 0.06776 0.02687 -0.00674 482.61074 6.16761 -1002.33681 0.00984 0.00000 0.00000 0.00000 + C 0.70952 2.60037 10.53111 0.05708 -0.04678 -0.01049 258.00437 91.38676 2046.35870 -0.00470 0.00000 0.00000 0.00000 + C 7.20456 3.87393 10.38740 -0.08567 -0.02401 -0.00534 1878.72901 -204.21839 -1495.77544 -0.02140 0.00000 0.00000 0.00000 + C 0.04955 3.79925 10.51775 -0.00599 0.02059 -0.00549 147.82806 -949.86582 681.89937 0.04097 0.00000 0.00000 0.00000 +32 +time= 600.000 (fs) Energy= -186.47430 (Hartree) Temperature= 1059.966 (Given Temp.= 633.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34621 -0.13629 -0.39105 -0.02759 -0.01517 -0.00692 28.14049 1726.24502 344.40494 0.01421 0.00000 0.00000 0.00000 + C 0.67249 -0.06042 -0.63693 -0.02354 -0.02442 0.02586 881.86981 -824.44169 641.31215 0.00505 0.00000 0.00000 0.00000 + C 7.05106 1.07250 -0.39667 -0.00796 0.03840 -0.01665 -943.82939 -1540.19277 -468.24693 0.01367 0.00000 0.00000 0.00000 + C -0.05988 1.15906 -0.45051 0.00327 -0.02280 -0.02227 -320.83794 1241.50208 -116.99212 0.00764 0.00000 0.00000 0.00000 + C 2.13713 0.13602 10.39165 0.06690 0.00904 0.01986 1270.93073 -34.24069 415.06646 0.00285 0.00000 0.00000 0.00000 + C 5.05397 0.14714 10.44716 -0.02673 -0.02428 -0.01607 -136.08516 -753.50545 -2144.83568 0.02669 0.00000 0.00000 0.00000 + C 2.93924 1.36822 10.45141 -0.06688 0.00872 0.00798 703.22449 9.41142 1409.55196 -0.01385 0.00000 0.00000 0.00000 + C 4.33528 1.33279 10.58708 0.00687 0.03733 -0.02915 -1053.48326 -472.67609 -884.40562 0.00390 0.00000 0.00000 0.00000 + C 6.32843 2.28911 -0.50157 -0.00398 0.03258 0.00106 -1282.83079 1321.96138 -27.86713 -0.02240 0.00000 0.00000 0.00000 + C 0.61136 2.38892 -0.47846 0.04694 -0.01266 0.00370 -1907.33186 -197.52751 -367.79107 -0.01573 0.00000 0.00000 0.00000 + C 7.03859 3.61241 -0.66811 -0.00767 -0.06416 0.03839 -125.42124 -902.37708 279.09227 -0.00971 0.00000 0.00000 0.00000 + C -0.06127 3.60623 -0.63810 0.00383 0.01414 0.00264 -552.89072 -85.78500 -1663.45084 0.00811 0.00000 0.00000 0.00000 + C 2.17188 2.62778 10.46007 0.02298 -0.02347 0.00483 322.91153 640.96383 -186.07663 -0.02062 0.00000 0.00000 0.00000 + C 5.07029 2.57500 10.50633 -0.06098 0.02540 -0.01666 167.36129 -325.75304 541.22361 -0.00733 0.00000 0.00000 0.00000 + C 2.93046 3.85446 10.36785 -0.04794 -0.01580 0.00919 573.20697 1139.59457 1882.73927 0.01757 0.00000 0.00000 0.00000 + C 4.32681 3.84056 10.34364 0.02657 -0.02426 0.02726 448.90413 131.77968 -1452.10455 -0.01932 0.00000 0.00000 0.00000 + C 2.04911 -0.12739 -0.51036 0.04657 0.00188 0.01446 162.34954 -577.71063 -299.43944 -0.02521 0.00000 0.00000 0.00000 + C 4.90991 -0.23728 -0.22847 0.00663 0.05161 -0.02692 -1331.50298 847.88798 -699.57093 -0.01685 0.00000 0.00000 0.00000 + C 2.79910 1.15073 -0.45163 -0.03776 -0.09886 0.01503 -837.01615 337.62026 840.64244 0.02482 0.00000 0.00000 0.00000 + C 4.15543 0.98616 -0.39854 0.06474 0.04360 0.01774 274.54610 -634.08259 1209.48253 -0.00135 0.00000 0.00000 0.00000 + C 6.41954 0.17415 10.27201 0.07175 -0.00889 0.02424 1119.41566 1080.53136 832.17375 -0.01159 0.00000 0.00000 0.00000 + C 0.76098 0.07000 10.56658 -0.01216 0.05972 -0.02903 193.62901 -452.48385 -464.38996 -0.00895 0.00000 0.00000 0.00000 + C 7.16287 1.41676 10.31471 -0.02238 -0.04016 0.01655 372.69555 759.12686 964.62065 0.01522 0.00000 0.00000 0.00000 + C 0.03247 1.33806 10.45987 0.02304 0.00627 0.00815 -281.67096 -150.85546 308.87318 -0.01525 0.00000 0.00000 0.00000 + C 2.10924 2.32086 -0.31381 -0.06943 0.02318 -0.03192 682.11428 314.25972 -248.46237 0.00888 0.00000 0.00000 0.00000 + C 4.88351 2.26254 -0.42070 0.02902 -0.02516 0.01651 -345.35778 -1023.50174 296.56449 -0.00744 0.00000 0.00000 0.00000 + C 2.78724 3.50418 -0.31896 -0.00126 0.06804 -0.00478 -1348.05934 464.59838 -571.52583 -0.00374 0.00000 0.00000 0.00000 + C 4.21989 3.48369 -0.21618 -0.02180 -0.01022 -0.02597 416.49557 -909.05289 -481.29612 0.02002 0.00000 0.00000 0.00000 + C 6.43406 2.61128 10.40423 0.05769 0.03094 -0.00404 750.51868 116.02408 -1010.21228 0.00940 0.00000 0.00000 0.00000 + C 0.71439 2.59935 10.55074 0.05787 -0.05192 -0.01504 486.58582 -101.92676 1963.13583 -0.00544 0.00000 0.00000 0.00000 + C 7.21947 3.87095 10.37251 -0.10069 -0.01722 -0.00211 1491.01068 -298.50022 -1488.20794 -0.02158 0.00000 0.00000 0.00000 + C 0.05075 3.79078 10.52421 0.00414 0.02851 -0.00617 120.40725 -846.89316 645.99194 0.04831 0.00000 0.00000 0.00000 +32 +time= 601.000 (fs) Energy= -186.47726 (Hartree) Temperature= 1039.401 (Given Temp.= 632.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34535 -0.12006 -0.38797 -0.03482 -0.04672 -0.01016 -85.27213 1623.65631 308.07801 0.01386 0.00000 0.00000 0.00000 + C 0.68014 -0.06947 -0.62961 -0.03633 -0.01197 0.02197 764.93265 -904.80637 731.91144 0.00088 0.00000 0.00000 0.00000 + C 7.04151 1.05903 -0.40192 0.00199 0.07041 -0.01654 -954.15062 -1347.06273 -525.22197 0.01620 0.00000 0.00000 0.00000 + C -0.06288 1.17025 -0.45256 -0.00066 -0.04694 -0.02188 -299.92594 1119.14619 -205.18556 0.00495 0.00000 0.00000 0.00000 + C 2.15227 0.13606 10.39652 0.04854 0.01364 0.02243 1514.40142 3.53484 486.47653 0.00240 0.00000 0.00000 0.00000 + C 5.05155 0.13879 10.42556 -0.01482 -0.01103 -0.01239 -242.11619 -834.95825 -2160.00468 0.02270 0.00000 0.00000 0.00000 + C 2.94337 1.36867 10.46550 -0.07426 0.01206 0.00227 413.42125 44.81648 1409.03572 -0.00850 0.00000 0.00000 0.00000 + C 4.32527 1.32970 10.57725 0.02530 0.03526 -0.02613 -1000.65900 -309.00125 -982.69578 0.00705 0.00000 0.00000 0.00000 + C 6.31574 2.30335 -0.50180 0.00846 0.01081 0.00203 -1268.91561 1423.98491 -22.86605 -0.02335 0.00000 0.00000 0.00000 + C 0.59465 2.38647 -0.48190 0.06174 -0.00478 0.00239 -1670.69898 -244.58187 -343.98850 -0.01098 0.00000 0.00000 0.00000 + C 7.03705 3.60097 -0.66382 -0.01780 -0.04197 0.03758 -153.81380 -1143.29504 429.41843 -0.01327 0.00000 0.00000 0.00000 + C -0.06651 3.60597 -0.65424 0.00511 0.01276 0.00811 -524.25802 -25.98930 -1613.51714 0.00931 0.00000 0.00000 0.00000 + C 2.17597 2.63308 10.45845 0.02277 -0.02479 0.01159 409.20933 530.02299 -161.95211 -0.02546 0.00000 0.00000 0.00000 + C 5.06943 2.57286 10.51094 -0.05249 0.02541 -0.02214 -85.75096 -214.30947 460.43935 -0.01455 0.00000 0.00000 0.00000 + C 2.93410 3.86494 10.38661 -0.04377 -0.02636 0.00260 363.82225 1048.24763 1876.04804 0.02037 0.00000 0.00000 0.00000 + C 4.33228 3.84086 10.33058 0.02344 -0.02921 0.03051 546.91800 29.55517 -1306.55779 -0.01501 0.00000 0.00000 0.00000 + C 2.05260 -0.13296 -0.51270 0.04094 0.00835 0.01577 348.79872 -556.44229 -233.27370 -0.01903 0.00000 0.00000 0.00000 + C 4.89718 -0.22689 -0.23640 0.01941 0.03288 -0.02342 -1273.10488 1038.83079 -793.08316 -0.01455 0.00000 0.00000 0.00000 + C 2.78938 1.14999 -0.44281 -0.02090 -0.09872 0.01393 -971.62305 -74.25241 882.29878 0.01788 0.00000 0.00000 0.00000 + C 4.16075 0.98175 -0.38600 0.04214 0.04942 0.01349 532.59869 -440.99298 1253.55133 0.00278 0.00000 0.00000 0.00000 + C 6.43340 0.18434 10.28112 0.05656 -0.01985 0.01950 1386.25371 1018.82297 911.68937 -0.01624 0.00000 0.00000 0.00000 + C 0.76237 0.06802 10.56086 -0.00710 0.05848 -0.02660 139.39920 -197.82156 -572.05538 -0.01505 0.00000 0.00000 0.00000 + C 7.16560 1.42254 10.32481 -0.01988 -0.04342 0.01431 272.47892 577.17815 1009.58809 0.02306 0.00000 0.00000 0.00000 + C 0.03066 1.33685 10.46322 0.03248 0.00574 0.00974 -180.91195 -121.67563 334.95441 -0.01496 0.00000 0.00000 0.00000 + C 2.11306 2.32487 -0.31754 -0.08317 0.01801 -0.03116 382.38956 401.59049 -373.00428 0.00724 0.00000 0.00000 0.00000 + C 4.88133 2.25152 -0.41713 0.02766 -0.01360 0.01639 -218.68537 -1102.23634 357.08089 -0.00126 0.00000 0.00000 0.00000 + C 2.77402 3.51149 -0.32474 0.01934 0.05984 -0.00327 -1321.51841 731.70343 -577.57962 -0.00100 0.00000 0.00000 0.00000 + C 4.22306 3.47440 -0.22194 -0.03306 0.00214 -0.02539 317.63880 -929.43319 -576.05926 0.01036 0.00000 0.00000 0.00000 + C 6.44374 2.61368 10.39420 0.04212 0.03284 -0.00115 968.57368 239.72536 -1002.92435 0.00804 0.00000 0.00000 0.00000 + C 0.72150 2.59624 10.56930 0.05557 -0.05212 -0.01930 711.57327 -311.67256 1855.55991 -0.00616 0.00000 0.00000 0.00000 + C 7.22991 3.86733 10.35790 -0.10761 -0.01055 0.00150 1044.52171 -361.80508 -1461.79229 -0.02046 0.00000 0.00000 0.00000 + C 0.05210 3.78367 10.53027 0.01318 0.03377 -0.00705 134.47377 -710.47937 605.63132 0.05279 0.00000 0.00000 0.00000 +32 +time= 602.000 (fs) Energy= -186.47760 (Hartree) Temperature= 993.562 (Given Temp.= 632.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.34310 -0.10617 -0.38538 -0.04146 -0.07435 -0.01270 -224.96533 1389.05496 258.33570 0.01329 0.00000 0.00000 0.00000 + C 0.68610 -0.07876 -0.62160 -0.04600 -0.00109 0.01778 595.98321 -929.03796 801.67347 -0.00359 0.00000 0.00000 0.00000 + C 7.03231 1.04880 -0.40770 0.01292 0.09709 -0.01629 -920.11927 -1023.28376 -578.34765 0.01803 0.00000 0.00000 0.00000 + C -0.06582 1.17922 -0.45545 -0.00486 -0.06755 -0.02085 -294.48272 897.34308 -288.78028 0.00243 0.00000 0.00000 0.00000 + C 2.16898 0.13665 10.40217 0.02780 0.01802 0.02447 1671.22228 59.08921 564.80995 0.00229 0.00000 0.00000 0.00000 + C 5.04859 0.13022 10.40404 -0.00147 0.00338 -0.00823 -296.00025 -857.23165 -2151.82773 0.01806 0.00000 0.00000 0.00000 + C 2.94437 1.36960 10.47930 -0.07630 0.01476 -0.00281 99.33675 92.80354 1380.10029 -0.00331 0.00000 0.00000 0.00000 + C 4.31657 1.32813 10.56663 0.04038 0.03189 -0.02352 -870.32127 -156.77372 -1062.51666 0.00944 0.00000 0.00000 0.00000 + C 6.30374 2.31765 -0.50194 0.01927 -0.00956 0.00292 -1199.96213 1429.42096 -13.89767 -0.02277 0.00000 0.00000 0.00000 + C 0.58092 2.38390 -0.48515 0.07313 0.00350 0.00064 -1373.54050 -257.42149 -324.83257 -0.00562 0.00000 0.00000 0.00000 + C 7.03483 3.58814 -0.65811 -0.02506 -0.01968 0.03579 -222.25461 -1283.37774 571.09408 -0.01607 0.00000 0.00000 0.00000 + C -0.07140 3.60623 -0.66961 0.00602 0.00989 0.01359 -489.19048 26.78373 -1536.56199 0.00925 0.00000 0.00000 0.00000 + C 2.18088 2.63723 10.45735 0.02109 -0.02551 0.01790 490.96732 414.55971 -110.24748 -0.02869 0.00000 0.00000 0.00000 + C 5.06646 2.57181 10.51452 -0.04050 0.02460 -0.02741 -297.50641 -104.82599 357.70357 -0.02077 0.00000 0.00000 0.00000 + C 2.93585 3.87407 10.40497 -0.03578 -0.03640 -0.00373 175.43485 912.29510 1835.74593 0.02170 0.00000 0.00000 0.00000 + C 4.33856 3.83996 10.31911 0.01688 -0.03297 0.03339 627.66540 -90.35931 -1146.60252 -0.01008 0.00000 0.00000 0.00000 + C 2.05766 -0.13803 -0.51432 0.03211 0.01501 0.01654 506.27671 -507.23697 -162.57159 -0.01182 0.00000 0.00000 0.00000 + C 4.88559 -0.21544 -0.24507 0.03136 0.01135 -0.01960 -1159.38924 1144.75022 -866.98830 -0.01187 0.00000 0.00000 0.00000 + C 2.77908 1.14524 -0.43366 -0.00547 -0.09126 0.01309 -1030.47742 -474.83874 915.20371 0.01027 0.00000 0.00000 0.00000 + C 4.16765 0.97948 -0.37326 0.01815 0.05432 0.00939 689.99607 -227.44408 1274.56307 0.00721 0.00000 0.00000 0.00000 + C 6.44920 0.19344 10.29079 0.03700 -0.03065 0.01424 1579.25556 910.22241 966.53104 -0.01983 0.00000 0.00000 0.00000 + C 0.76344 0.06848 10.55421 -0.00167 0.05467 -0.02367 106.64752 46.06897 -664.93059 -0.01986 0.00000 0.00000 0.00000 + C 7.16744 1.42638 10.33522 -0.01488 -0.04370 0.01238 184.00596 384.45546 1040.58573 0.02968 0.00000 0.00000 0.00000 + C 0.03023 1.33590 10.46687 0.03976 0.00509 0.01087 -43.52437 -94.94937 365.63931 -0.01372 0.00000 0.00000 0.00000 + C 2.11339 2.32951 -0.32244 -0.09039 0.01101 -0.03013 32.78566 464.14120 -489.91129 0.00431 0.00000 0.00000 0.00000 + C 4.88033 2.24024 -0.41298 0.02470 -0.00014 0.01611 -99.94356 -1127.74923 414.27437 0.00420 0.00000 0.00000 0.00000 + C 2.76195 3.52105 -0.33049 0.03715 0.04647 -0.00184 -1206.76996 955.92362 -575.15591 0.00230 0.00000 0.00000 0.00000 + C 4.22480 3.46545 -0.22858 -0.04141 0.01491 -0.02453 174.16816 -895.41859 -663.89698 0.00045 0.00000 0.00000 0.00000 + C 6.45488 2.61735 10.38440 0.02334 0.03201 0.00182 1114.02729 367.19208 -980.30275 0.00616 0.00000 0.00000 0.00000 + C 0.73069 2.59108 10.58656 0.05028 -0.04739 -0.02322 918.85859 -515.75296 1726.50871 -0.00667 0.00000 0.00000 0.00000 + C 7.23569 3.86338 10.34374 -0.10581 -0.00408 0.00569 577.26709 -394.96298 -1415.89809 -0.01837 0.00000 0.00000 0.00000 + C 0.05394 3.77814 10.53587 0.01995 0.03621 -0.00826 184.54911 -553.43970 560.50109 0.05397 0.00000 0.00000 0.00000 +32 +time= 603.000 (fs) Energy= -186.47649 (Hartree) Temperature= 930.481 (Given Temp.= 632.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.33924 -0.09573 -0.38339 -0.04574 -0.09451 -0.01455 -386.96706 1044.12254 198.81491 0.01213 0.00000 0.00000 0.00000 + C 0.69001 -0.08781 -0.61310 -0.05242 0.00809 0.01342 390.53935 -905.21479 849.72774 -0.00815 0.00000 0.00000 0.00000 + C 7.02392 1.04283 -0.41397 0.02229 0.11507 -0.01588 -839.58111 -596.85944 -627.08967 0.01866 0.00000 0.00000 0.00000 + C -0.06888 1.18517 -0.45910 -0.00831 -0.08282 -0.01936 -305.33943 595.04837 -364.86962 0.00026 0.00000 0.00000 0.00000 + C 2.18632 0.13795 10.40864 0.00624 0.02168 0.02579 1733.60227 130.67006 647.30154 0.00273 0.00000 0.00000 0.00000 + C 5.04566 0.12204 10.38284 0.01159 0.01761 -0.00383 -293.03683 -817.40579 -2119.91956 0.01322 0.00000 0.00000 0.00000 + C 2.94222 1.37110 10.49257 -0.07208 0.01673 -0.00727 -214.39609 150.08635 1326.74382 0.00142 0.00000 0.00000 0.00000 + C 4.30978 1.32791 10.55537 0.05053 0.02779 -0.02127 -679.49663 -22.15084 -1125.99631 0.01062 0.00000 0.00000 0.00000 + C 6.29289 2.33112 -0.50196 0.02812 -0.02809 0.00371 -1085.05365 1347.08617 -1.57838 -0.02056 0.00000 0.00000 0.00000 + C 0.57058 2.38154 -0.48827 0.08083 0.01073 -0.00144 -1034.07556 -235.32524 -312.33670 -0.00020 0.00000 0.00000 0.00000 + C 7.03165 3.57490 -0.65111 -0.02898 0.00173 0.03306 -317.55869 -1324.49344 699.47403 -0.01757 0.00000 0.00000 0.00000 + C -0.07590 3.60690 -0.68395 0.00639 0.00586 0.01891 -449.84483 66.26105 -1434.50798 0.00824 0.00000 0.00000 0.00000 + C 2.18650 2.64021 10.45701 0.01815 -0.02574 0.02357 561.88299 298.09362 -33.99600 -0.03015 0.00000 0.00000 0.00000 + C 5.06192 2.57180 10.51687 -0.02672 0.02288 -0.03222 -453.40427 -1.45853 235.26187 -0.02551 0.00000 0.00000 0.00000 + C 2.93609 3.88143 10.42262 -0.02512 -0.04533 -0.00966 24.39519 736.37155 1764.79922 0.02147 0.00000 0.00000 0.00000 + C 4.34533 3.83774 10.30936 0.00793 -0.03496 0.03589 677.30030 -221.83417 -975.76875 -0.00489 0.00000 0.00000 0.00000 + C 2.06388 -0.14234 -0.51523 0.02032 0.02162 0.01677 621.59641 -430.67301 -90.24978 -0.00388 0.00000 0.00000 0.00000 + C 4.87562 -0.20388 -0.25428 0.04180 -0.01100 -0.01580 -996.49153 1156.20564 -920.44419 -0.00888 0.00000 0.00000 0.00000 + C 2.76886 1.13692 -0.42425 0.00735 -0.07692 0.01234 -1021.48209 -831.96421 940.70913 0.00270 0.00000 0.00000 0.00000 + C 4.17508 0.97948 -0.36052 -0.00502 0.05739 0.00569 742.89573 0.66210 1274.10580 0.01153 0.00000 0.00000 0.00000 + C 6.46602 0.20102 10.30074 0.01536 -0.04082 0.00856 1681.89728 757.78976 995.16214 -0.02207 0.00000 0.00000 0.00000 + C 0.76440 0.07115 10.54680 0.00364 0.04857 -0.02023 96.58261 267.30152 -741.07369 -0.02309 0.00000 0.00000 0.00000 + C 7.16861 1.42833 10.34581 -0.00794 -0.04086 0.01072 117.78356 194.87057 1059.40365 0.03441 0.00000 0.00000 0.00000 + C 0.03142 1.33519 10.47086 0.04440 0.00448 0.01150 119.66732 -71.31166 398.82496 -0.01171 0.00000 0.00000 0.00000 + C 2.11003 2.33446 -0.32842 -0.09153 0.00301 -0.02882 -336.29692 494.87509 -597.68015 -0.00002 0.00000 0.00000 0.00000 + C 4.88036 2.22930 -0.40831 0.02036 0.01460 0.01571 3.62176 -1094.01722 467.32083 0.00857 0.00000 0.00000 0.00000 + C 2.75177 3.53221 -0.33614 0.05136 0.02837 -0.00053 -1018.84854 1116.12707 -565.13548 0.00603 0.00000 0.00000 0.00000 + C 4.22481 3.45737 -0.23602 -0.04670 0.02675 -0.02347 0.23334 -807.49717 -743.59650 -0.00887 0.00000 0.00000 0.00000 + C 6.46664 2.62222 10.37497 0.00356 0.02810 0.00472 1175.20014 486.40092 -943.06933 0.00421 0.00000 0.00000 0.00000 + C 0.74165 2.58415 10.60236 0.04242 -0.03847 -0.02683 1095.65734 -693.03481 1579.51910 -0.00684 0.00000 0.00000 0.00000 + C 7.23697 3.85938 10.33024 -0.09568 0.00219 0.01043 128.89042 -399.57551 -1349.70276 -0.01560 0.00000 0.00000 0.00000 + C 0.05654 3.77425 10.54097 0.02367 0.03609 -0.01001 260.12724 -389.15657 509.84613 0.05178 0.00000 0.00000 0.00000 +32 +time= 604.000 (fs) Energy= -186.47543 (Hartree) Temperature= 861.957 (Given Temp.= 631.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.33363 -0.08947 -0.38206 -0.04577 -0.10447 -0.01594 -560.16968 625.35405 133.10951 0.01014 0.00000 0.00000 0.00000 + C 0.69165 -0.09623 -0.60434 -0.05566 0.01553 0.00907 164.47213 -842.38922 876.25958 -0.01249 0.00000 0.00000 0.00000 + C 7.01670 1.04174 -0.42068 0.02775 0.12176 -0.01517 -721.22810 -109.22725 -670.87378 0.01770 0.00000 0.00000 0.00000 + C -0.07217 1.18756 -0.46341 -0.01013 -0.09142 -0.01757 -329.05056 238.63002 -431.50335 -0.00149 0.00000 0.00000 0.00000 + C 2.20334 0.14010 10.41595 -0.01461 0.02387 0.02635 1701.70170 214.53214 730.83531 0.00376 0.00000 0.00000 0.00000 + C 5.04330 0.11486 10.36219 0.02286 0.03038 0.00071 -236.23434 -718.75045 -2065.37780 0.00835 0.00000 0.00000 0.00000 + C 2.93722 1.37323 10.50510 -0.06135 0.01791 -0.01115 -500.39343 213.17613 1253.39283 0.00553 0.00000 0.00000 0.00000 + C 4.30526 1.32883 10.54362 0.05512 0.02332 -0.01922 -451.58803 91.58904 -1175.23928 0.01032 0.00000 0.00000 0.00000 + C 6.28354 2.34300 -0.50182 0.03483 -0.04445 0.00441 -934.86646 1188.38485 13.61619 -0.01675 0.00000 0.00000 0.00000 + C 0.56386 2.37970 -0.49135 0.08452 0.01547 -0.00364 -671.25295 -183.88890 -307.82643 0.00489 0.00000 0.00000 0.00000 + C 7.02740 3.56216 -0.64300 -0.02967 0.02154 0.02961 -424.92065 -1273.67528 810.82707 -0.01755 0.00000 0.00000 0.00000 + C -0.07999 3.60778 -0.69705 0.00625 0.00108 0.02396 -408.99130 87.93488 -1310.14700 0.00662 0.00000 0.00000 0.00000 + C 2.19267 2.64204 10.45764 0.01421 -0.02543 0.02844 617.10976 183.61397 63.02044 -0.02976 0.00000 0.00000 0.00000 + C 5.05645 2.57271 10.51783 -0.01262 0.02019 -0.03631 -547.09444 91.62786 96.52959 -0.02841 0.00000 0.00000 0.00000 + C 2.93531 3.88671 10.43929 -0.01323 -0.05235 -0.01501 -78.56755 527.74647 1667.23389 0.01974 0.00000 0.00000 0.00000 + C 4.35220 3.83417 10.30138 -0.00217 -0.03458 0.03799 687.14320 -356.62161 -797.53165 0.00022 0.00000 0.00000 0.00000 + C 2.07072 -0.14562 -0.51542 0.00629 0.02759 0.01655 683.65881 -328.51252 -19.01026 0.00437 0.00000 0.00000 0.00000 + C 4.86769 -0.19315 -0.26382 0.04981 -0.03166 -0.01225 -793.58263 1073.30148 -954.23136 -0.00563 0.00000 0.00000 0.00000 + C 2.75928 1.12575 -0.41465 0.01736 -0.05698 0.01152 -957.82901 -1117.21767 959.83265 -0.00418 0.00000 0.00000 0.00000 + C 4.18206 0.98182 -0.34796 -0.02551 0.05761 0.00262 697.94030 234.02324 1255.19197 0.01517 0.00000 0.00000 0.00000 + C 6.48290 0.20668 10.31071 -0.00635 -0.04960 0.00262 1688.77722 566.77585 997.15272 -0.02277 0.00000 0.00000 0.00000 + C 0.76549 0.07571 10.53881 0.00854 0.04056 -0.01640 108.17823 455.99185 -798.79819 -0.02465 0.00000 0.00000 0.00000 + C 7.16943 1.42855 10.35649 0.00022 -0.03513 0.00927 81.59094 22.29841 1068.01828 0.03686 0.00000 0.00000 0.00000 + C 0.03439 1.33468 10.47519 0.04618 0.00411 0.01169 296.24967 -50.72002 432.46687 -0.00910 0.00000 0.00000 0.00000 + C 2.10305 2.33937 -0.33537 -0.08739 -0.00489 -0.02706 -697.36660 490.78083 -695.05499 -0.00546 0.00000 0.00000 0.00000 + C 4.88123 2.21932 -0.40315 0.01494 0.02977 0.01518 86.27448 -998.49742 515.81039 0.01178 0.00000 0.00000 0.00000 + C 2.74400 3.54416 -0.34163 0.06150 0.00681 0.00058 -776.35046 1194.61759 -548.58749 0.00981 0.00000 0.00000 0.00000 + C 4.22291 3.45065 -0.24416 -0.04896 0.03671 -0.02220 -189.68875 -672.02974 -814.42321 -0.01695 0.00000 0.00000 0.00000 + C 6.47814 2.62806 10.36604 -0.01531 0.02089 0.00742 1150.83493 584.61619 -892.66344 0.00251 0.00000 0.00000 0.00000 + C 0.75397 2.57588 10.61654 0.03266 -0.02638 -0.03005 1231.92659 -826.52518 1418.28314 -0.00667 0.00000 0.00000 0.00000 + C 7.23433 3.85561 10.31761 -0.07868 0.00824 0.01571 -264.44929 -377.43288 -1262.65024 -0.01238 0.00000 0.00000 0.00000 + C 0.06002 3.77195 10.54549 0.02440 0.03392 -0.01228 347.76625 -229.50675 452.33801 0.04646 0.00000 0.00000 0.00000 +32 +time= 605.000 (fs) Energy= -186.47560 (Hartree) Temperature= 799.007 (Given Temp.= 631.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.32637 -0.08768 -0.38143 -0.04068 -0.10350 -0.01706 -726.43476 179.06694 63.75863 0.00738 0.00000 0.00000 0.00000 + C 0.69098 -0.10373 -0.59551 -0.05609 0.02120 0.00482 -67.39335 -749.74773 882.42994 -0.01623 0.00000 0.00000 0.00000 + C 7.01087 1.04563 -0.42777 0.02820 0.11645 -0.01407 -583.18672 389.21572 -708.88421 0.01507 0.00000 0.00000 0.00000 + C -0.07575 1.18615 -0.46829 -0.00990 -0.09267 -0.01563 -358.65670 -141.07407 -487.67018 -0.00284 0.00000 0.00000 0.00000 + C 2.21916 0.14314 10.42407 -0.03330 0.02392 0.02619 1582.63052 303.96808 812.29605 0.00521 0.00000 0.00000 0.00000 + C 5.04195 0.10915 10.34229 0.03136 0.04040 0.00530 -135.10400 -570.11011 -1989.94197 0.00343 0.00000 0.00000 0.00000 + C 2.92990 1.37602 10.51674 -0.04501 0.01814 -0.01455 -732.04201 278.45993 1164.19469 0.00894 0.00000 0.00000 0.00000 + C 4.30314 1.33066 10.53150 0.05445 0.01876 -0.01722 -211.84784 183.09757 -1212.00778 0.00855 0.00000 0.00000 0.00000 + C 6.27594 2.35266 -0.50151 0.03937 -0.05821 0.00499 -760.60022 966.12125 31.11106 -0.01162 0.00000 0.00000 0.00000 + C 0.56082 2.37856 -0.49447 0.08385 0.01673 -0.00587 -304.38807 -114.60196 -311.72510 0.00935 0.00000 0.00000 0.00000 + C 7.02210 3.55074 -0.63398 -0.02749 0.03917 0.02564 -530.52385 -1141.45564 902.73122 -0.01614 0.00000 0.00000 0.00000 + C -0.08368 3.60867 -0.70872 0.00554 -0.00399 0.02865 -369.24459 89.25489 -1166.77418 0.00472 0.00000 0.00000 0.00000 + C 2.19920 2.64278 10.45941 0.00964 -0.02450 0.03238 653.16611 73.89085 176.40129 -0.02745 0.00000 0.00000 0.00000 + C 5.05066 2.57442 10.51729 0.00081 0.01651 -0.03948 -579.16839 170.41517 -54.26136 -0.02923 0.00000 0.00000 0.00000 + C 2.93401 3.88967 10.45477 -0.00158 -0.05665 -0.01959 -129.56441 296.61215 1547.83565 0.01659 0.00000 0.00000 0.00000 + C 4.35875 3.82933 10.29523 -0.01210 -0.03125 0.03956 654.21526 -484.54024 -615.16793 0.00498 0.00000 0.00000 0.00000 + C 2.07757 -0.14767 -0.51493 -0.00882 0.03192 0.01596 685.22682 -204.89484 48.93740 0.01248 0.00000 0.00000 0.00000 + C 4.86205 -0.18407 -0.27352 0.05427 -0.04824 -0.00907 -563.41694 907.04959 -970.42822 -0.00232 0.00000 0.00000 0.00000 + C 2.75075 1.11266 -0.40492 0.02475 -0.03344 0.01055 -853.70512 -1309.44927 973.03052 -0.00992 0.00000 0.00000 0.00000 + C 4.18776 0.98642 -0.33574 -0.04183 0.05404 0.00020 569.80530 459.82454 1221.86290 0.01759 0.00000 0.00000 0.00000 + C 6.49894 0.21014 10.32044 -0.02661 -0.05616 -0.00338 1603.69535 345.40257 972.86265 -0.02187 0.00000 0.00000 0.00000 + C 0.76688 0.08176 10.53044 0.01295 0.03107 -0.01222 139.08361 604.75336 -837.32613 -0.02463 0.00000 0.00000 0.00000 + C 7.17023 1.42734 10.36717 0.00864 -0.02717 0.00794 79.63632 -121.17637 1068.24445 0.03692 0.00000 0.00000 0.00000 + C 0.03912 1.33436 10.47984 0.04508 0.00418 0.01147 473.45089 -32.22241 464.84349 -0.00608 0.00000 0.00000 0.00000 + C 2.09278 2.34391 -0.34318 -0.07886 -0.01178 -0.02479 -1027.87563 453.68860 -780.50358 -0.01135 0.00000 0.00000 0.00000 + C 4.88267 2.21089 -0.39756 0.00883 0.04436 0.01448 143.92400 -842.50580 559.42288 0.01399 0.00000 0.00000 0.00000 + C 2.73901 3.55596 -0.34690 0.06728 -0.01618 0.00135 -499.30183 1180.35560 -526.92172 0.01319 0.00000 0.00000 0.00000 + C 4.21909 3.44566 -0.25292 -0.04832 0.04417 -0.02069 -381.90966 -499.33800 -875.93138 -0.02334 0.00000 0.00000 0.00000 + C 6.48863 2.63455 10.35773 -0.03195 0.01064 0.00990 1048.27185 648.96747 -831.13738 0.00121 0.00000 0.00000 0.00000 + C 0.76718 2.56684 10.62900 0.02175 -0.01241 -0.03277 1321.34569 -904.66579 1246.50825 -0.00630 0.00000 0.00000 0.00000 + C 7.22858 3.85230 10.30607 -0.05693 0.01400 0.02121 -574.75116 -330.71051 -1154.45407 -0.00885 0.00000 0.00000 0.00000 + C 0.06437 3.77112 10.54936 0.02270 0.03045 -0.01486 434.66353 -83.65154 386.66408 0.03857 0.00000 0.00000 0.00000 +32 +time= 606.000 (fs) Energy= -186.47756 (Hartree) Temperature= 748.293 (Given Temp.= 631.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.31772 -0.09016 -0.38150 -0.03104 -0.09302 -0.01811 -864.98153 -247.58313 -7.74299 0.00422 0.00000 0.00000 0.00000 + C 0.68805 -0.11009 -0.58681 -0.05421 0.02514 0.00078 -292.58974 -636.28334 869.81422 -0.01905 0.00000 0.00000 0.00000 + C 7.00640 1.05410 -0.43517 0.02419 0.10066 -0.01249 -447.39772 847.65104 -739.96955 0.01103 0.00000 0.00000 0.00000 + C -0.07961 1.18103 -0.47362 -0.00761 -0.08695 -0.01368 -385.70286 -512.04924 -533.18546 -0.00389 0.00000 0.00000 0.00000 + C 2.23306 0.14704 10.43296 -0.04872 0.02132 0.02536 1389.58294 389.94893 888.98551 0.00671 0.00000 0.00000 0.00000 + C 5.04192 0.10530 10.32333 0.03653 0.04681 0.00988 -2.87801 -385.26303 -1895.55101 -0.00165 0.00000 0.00000 0.00000 + C 2.92102 1.37943 10.52737 -0.02472 0.01721 -0.01752 -887.97478 341.91911 1062.64723 0.01168 0.00000 0.00000 0.00000 + C 4.30331 1.33318 10.51912 0.04963 0.01436 -0.01510 16.91925 252.55712 -1237.47701 0.00563 0.00000 0.00000 0.00000 + C 6.27021 2.35961 -0.50101 0.04185 -0.06872 0.00545 -572.96744 694.50596 50.32621 -0.00568 0.00000 0.00000 0.00000 + C 0.56129 2.37813 -0.49771 0.07875 0.01439 -0.00804 47.07288 -42.51193 -324.04945 0.01310 0.00000 0.00000 0.00000 + C 7.01587 3.54134 -0.62424 -0.02304 0.05381 0.02136 -622.69118 -940.72376 973.84733 -0.01378 0.00000 0.00000 0.00000 + C -0.08701 3.60937 -0.71880 0.00432 -0.00892 0.03297 -333.27203 69.80749 -1007.74350 0.00265 0.00000 0.00000 0.00000 + C 2.20589 2.64250 10.46242 0.00465 -0.02278 0.03530 668.40476 -28.25537 301.46561 -0.02331 0.00000 0.00000 0.00000 + C 5.04511 2.57673 10.51517 0.01299 0.01192 -0.04162 -554.68497 231.21099 -212.43871 -0.02795 0.00000 0.00000 0.00000 + C 2.93270 3.89023 10.46888 0.00862 -0.05753 -0.02335 -131.22721 55.84434 1411.79359 0.01231 0.00000 0.00000 0.00000 + C 4.36456 3.82339 10.29091 -0.02092 -0.02469 0.04045 581.15632 -593.65924 -431.99470 0.00920 0.00000 0.00000 0.00000 + C 2.08381 -0.14835 -0.51381 -0.02361 0.03350 0.01526 624.36831 -67.85297 112.02561 0.01993 0.00000 0.00000 0.00000 + C 4.85883 -0.17729 -0.28324 0.05432 -0.05888 -0.00623 -322.53965 678.08621 -971.66137 0.00083 0.00000 0.00000 0.00000 + C 2.74353 1.09869 -0.39512 0.02988 -0.00839 0.00942 -722.02307 -1397.27332 980.32528 -0.01422 0.00000 0.00000 0.00000 + C 4.19155 0.99304 -0.32396 -0.05289 0.04615 -0.00165 379.18573 662.33651 1178.05761 0.01843 0.00000 0.00000 0.00000 + C 6.51331 0.21119 10.32968 -0.04418 -0.05958 -0.00916 1437.02741 104.83380 923.62601 -0.01955 0.00000 0.00000 0.00000 + C 0.76874 0.08885 10.52188 0.01680 0.02055 -0.00789 186.56876 708.72927 -856.22780 -0.02321 0.00000 0.00000 0.00000 + C 7.17134 1.42507 10.37779 0.01637 -0.01811 0.00657 111.79035 -227.01653 1061.46847 0.03468 0.00000 0.00000 0.00000 + C 0.04551 1.33422 10.48478 0.04137 0.00479 0.01089 639.11984 -14.07352 494.45976 -0.00275 0.00000 0.00000 0.00000 + C 2.07967 2.34780 -0.35170 -0.06663 -0.01699 -0.02195 -1310.37454 389.27866 -852.49060 -0.01692 0.00000 0.00000 0.00000 + C 4.88441 2.20457 -0.39158 0.00240 0.05729 0.01359 174.49319 -631.64460 597.80526 0.01542 0.00000 0.00000 0.00000 + C 2.73693 3.56668 -0.35192 0.06831 -0.03803 0.00166 -207.94918 1071.49300 -502.09855 0.01572 0.00000 0.00000 0.00000 + C 4.21345 3.44264 -0.26220 -0.04489 0.04901 -0.01896 -564.08441 -301.76330 -927.77881 -0.02777 0.00000 0.00000 0.00000 + C 6.49743 2.64124 10.35012 -0.04551 -0.00191 0.01214 880.24234 668.41841 -760.46688 0.00037 0.00000 0.00000 0.00000 + C 0.78079 2.55762 10.63968 0.01046 0.00220 -0.03490 1361.30958 -921.91976 1067.99117 -0.00591 0.00000 0.00000 0.00000 + C 7.22073 3.84968 10.29581 -0.03291 0.01911 0.02651 -784.78491 -261.76216 -1026.06285 -0.00510 0.00000 0.00000 0.00000 + C 0.06948 3.77155 10.55248 0.01938 0.02626 -0.01756 510.88159 43.01436 312.30039 0.02884 0.00000 0.00000 0.00000 +32 +time= 607.000 (fs) Energy= -186.48121 (Hartree) Temperature= 711.162 (Given Temp.= 630.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.30814 -0.09631 -0.38231 -0.01838 -0.07592 -0.01907 -958.37109 -615.61326 -80.85287 0.00119 0.00000 0.00000 0.00000 + C 0.68304 -0.11520 -0.57841 -0.05046 0.02730 -0.00301 -501.49164 -510.38062 840.32439 -0.02067 0.00000 0.00000 0.00000 + C 7.00307 1.06634 -0.44280 0.01750 0.07740 -0.01048 -332.42813 1224.13016 -762.71963 0.00623 0.00000 0.00000 0.00000 + C -0.08363 1.17257 -0.47931 -0.00385 -0.07530 -0.01175 -402.05559 -845.52417 -568.56814 -0.00479 0.00000 0.00000 0.00000 + C 2.24446 0.15166 10.44254 -0.06009 0.01594 0.02395 1139.67799 461.76490 958.51870 0.00785 0.00000 0.00000 0.00000 + C 5.04337 0.10349 10.30549 0.03830 0.04923 0.01435 145.44249 -180.87903 -1784.09550 -0.00686 0.00000 0.00000 0.00000 + C 2.91147 1.38342 10.53689 -0.00259 0.01493 -0.02011 -954.86836 398.89661 951.68457 0.01380 0.00000 0.00000 0.00000 + C 4.30549 1.33620 10.50660 0.04215 0.01021 -0.01292 217.64773 301.32596 -1252.13329 0.00199 0.00000 0.00000 0.00000 + C 6.26639 2.36350 -0.50030 0.04234 -0.07513 0.00579 -381.62811 389.58814 70.63057 0.00048 0.00000 0.00000 0.00000 + C 0.56494 2.37831 -0.50115 0.06929 0.00909 -0.01013 364.80031 17.46197 -344.40532 0.01614 0.00000 0.00000 0.00000 + C 7.00894 3.53447 -0.61400 -0.01702 0.06463 0.01693 -692.71719 -687.04110 1023.95234 -0.01105 0.00000 0.00000 0.00000 + C -0.09005 3.60968 -0.72716 0.00273 -0.01329 0.03684 -303.20461 31.00723 -836.01347 0.00040 0.00000 0.00000 0.00000 + C 2.21251 2.64130 10.46675 -0.00037 -0.02018 0.03720 662.13760 -119.60801 433.42214 -0.01760 0.00000 0.00000 0.00000 + C 5.04030 2.57944 10.51143 0.02352 0.00658 -0.04275 -481.13766 270.87537 -373.22862 -0.02475 0.00000 0.00000 0.00000 + C 2.93179 3.88844 10.48152 0.01659 -0.05462 -0.02628 -91.32909 -179.62441 1264.06944 0.00724 0.00000 0.00000 0.00000 + C 4.36930 3.81668 10.28839 -0.02793 -0.01503 0.04055 474.45226 -671.48343 -251.58038 0.01273 0.00000 0.00000 0.00000 + C 2.08886 -0.14764 -0.51211 -0.03666 0.03142 0.01459 505.12525 70.58435 169.80093 0.02610 0.00000 0.00000 0.00000 + C 4.85793 -0.17316 -0.29284 0.04953 -0.06278 -0.00364 -90.05038 413.71656 -960.30016 0.00355 0.00000 0.00000 0.00000 + C 2.73779 1.08490 -0.38530 0.03296 0.01616 0.00810 -573.64589 -1378.75833 981.76315 -0.01690 0.00000 0.00000 0.00000 + C 4.19306 1.00129 -0.31269 -0.05820 0.03443 -0.00321 150.36724 824.65969 1127.12194 0.01758 0.00000 0.00000 0.00000 + C 6.52535 0.20978 10.33819 -0.05816 -0.05912 -0.01440 1203.74777 -140.81198 851.79712 -0.01614 0.00000 0.00000 0.00000 + C 0.77122 0.09650 10.51332 0.02007 0.00960 -0.00345 247.70193 765.44154 -855.94359 -0.02062 0.00000 0.00000 0.00000 + C 7.17308 1.42215 10.38827 0.02254 -0.00928 0.00509 173.99978 -291.94228 1048.28983 0.03040 0.00000 0.00000 0.00000 + C 0.05334 1.33427 10.48998 0.03549 0.00600 0.01004 782.92296 5.87911 520.11043 0.00081 0.00000 0.00000 0.00000 + C 2.06436 2.35086 -0.36079 -0.05119 -0.02041 -0.01854 -1531.40036 305.71279 -909.39981 -0.02149 0.00000 0.00000 0.00000 + C 4.88619 2.20082 -0.38528 -0.00400 0.06747 0.01249 177.66342 -375.46502 630.53437 0.01620 0.00000 0.00000 0.00000 + C 2.73770 3.57545 -0.35668 0.06432 -0.05611 0.00133 76.98166 876.91284 -476.38224 0.01713 0.00000 0.00000 0.00000 + C 4.20620 3.44172 -0.27189 -0.03876 0.05115 -0.01697 -724.96126 -91.59997 -969.72490 -0.03010 0.00000 0.00000 0.00000 + C 6.50405 2.64759 10.34330 -0.05537 -0.01550 0.01409 662.51206 635.52415 -682.55412 -0.00007 0.00000 0.00000 0.00000 + C 0.79432 2.54883 10.64855 -0.00062 0.01643 -0.03634 1352.56145 -878.30893 886.33882 -0.00564 0.00000 0.00000 0.00000 + C 7.21185 3.84794 10.28701 -0.00896 0.02298 0.03123 -888.76108 -174.38440 -879.85672 -0.00127 0.00000 0.00000 0.00000 + C 0.07518 3.77303 10.55478 0.01529 0.02180 -0.02011 570.30851 147.94357 229.40003 0.01814 0.00000 0.00000 0.00000 +32 +time= 608.000 (fs) Energy= -186.48606 (Hartree) Temperature= 685.157 (Given Temp.= 630.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.29817 -0.10531 -0.38386 -0.00467 -0.05552 -0.01985 -996.20738 -899.94637 -155.02019 -0.00126 0.00000 0.00000 0.00000 + C 0.67617 -0.11900 -0.57045 -0.04524 0.02764 -0.00651 -686.92507 -380.12525 796.00864 -0.02090 0.00000 0.00000 0.00000 + C 7.00059 1.08126 -0.45056 0.01036 0.05004 -0.00820 -248.72007 1491.13390 -775.91834 0.00136 0.00000 0.00000 0.00000 + C -0.08766 1.16139 -0.48525 0.00051 -0.05931 -0.00988 -402.28072 -1118.50786 -594.35488 -0.00570 0.00000 0.00000 0.00000 + C 2.25298 0.15674 10.45273 -0.06701 0.00824 0.02207 852.34023 508.70289 1019.00508 0.00833 0.00000 0.00000 0.00000 + C 5.04632 0.10375 10.28892 0.03693 0.04785 0.01856 295.20286 25.69511 -1657.50121 -0.01202 0.00000 0.00000 0.00000 + C 2.90218 1.38787 10.54522 0.01921 0.01103 -0.02225 -928.79758 444.16141 833.77121 0.01537 0.00000 0.00000 0.00000 + C 4.30929 1.33951 10.49404 0.03351 0.00638 -0.01064 380.26280 331.19083 -1256.50613 -0.00194 0.00000 0.00000 0.00000 + C 6.26444 2.36420 -0.49939 0.04098 -0.07651 0.00600 -195.30942 69.98162 91.48614 0.00630 0.00000 0.00000 0.00000 + C 0.57126 2.37884 -0.50487 0.05574 0.00187 -0.01207 631.80621 53.64044 -372.23590 0.01853 0.00000 0.00000 0.00000 + C 7.00159 3.53048 -0.60347 -0.01014 0.07070 0.01244 -735.21598 -398.62790 1053.45218 -0.00848 0.00000 0.00000 0.00000 + C -0.09285 3.60944 -0.73370 0.00086 -0.01676 0.04024 -280.53707 -24.07134 -654.50113 -0.00212 0.00000 0.00000 0.00000 + C 2.21886 2.63934 10.47243 -0.00510 -0.01671 0.03808 635.28196 -196.86971 567.75752 -0.01073 0.00000 0.00000 0.00000 + C 5.03663 2.58231 10.50611 0.03218 0.00084 -0.04287 -367.32584 287.17625 -532.21410 -0.01997 0.00000 0.00000 0.00000 + C 2.93158 3.88449 10.49262 0.02196 -0.04811 -0.02837 -20.57086 -394.25747 1109.14121 0.00177 0.00000 0.00000 0.00000 + C 4.37273 3.80961 10.28762 -0.03277 -0.00301 0.03975 343.02781 -706.74312 -77.42747 0.01542 0.00000 0.00000 0.00000 + C 2.09224 -0.14569 -0.50988 -0.04670 0.02542 0.01411 337.10948 195.29774 222.53567 0.03040 0.00000 0.00000 0.00000 + C 4.85907 -0.17172 -0.30222 0.04015 -0.06029 -0.00116 114.24221 143.24478 -938.20351 0.00567 0.00000 0.00000 0.00000 + C 2.73361 1.07229 -0.37553 0.03396 0.03843 0.00662 -418.00243 -1260.43757 977.08816 -0.01790 0.00000 0.00000 0.00000 + C 4.19214 1.01062 -0.30198 -0.05783 0.02027 -0.00468 -91.39853 932.67539 1071.02531 0.01524 0.00000 0.00000 0.00000 + C 6.53457 0.20603 10.34580 -0.06795 -0.05441 -0.01889 921.78377 -375.18288 760.83310 -0.01201 0.00000 0.00000 0.00000 + C 0.77442 0.10425 10.50495 0.02272 -0.00110 0.00087 319.60844 775.06355 -837.05939 -0.01718 0.00000 0.00000 0.00000 + C 7.17567 1.41897 10.39856 0.02651 -0.00186 0.00338 258.73517 -318.42640 1028.84485 0.02454 0.00000 0.00000 0.00000 + C 0.06231 1.33457 10.49539 0.02799 0.00767 0.00902 896.85063 29.98924 540.99882 0.00445 0.00000 0.00000 0.00000 + C 2.04755 2.35297 -0.37029 -0.03279 -0.02212 -0.01464 -1680.33086 211.23983 -949.70066 -0.02452 0.00000 0.00000 0.00000 + C 4.88773 2.19994 -0.37870 -0.01010 0.07395 0.01122 154.65183 -87.49434 657.10709 0.01632 0.00000 0.00000 0.00000 + C 2.74105 3.58160 -0.36121 0.05517 -0.06849 0.00029 334.89283 615.74884 -452.66943 0.01732 0.00000 0.00000 0.00000 + C 4.19766 3.44292 -0.28191 -0.03008 0.05081 -0.01474 -854.39740 119.33344 -1001.33134 -0.03026 0.00000 0.00000 0.00000 + C 6.50818 2.65308 10.33731 -0.06113 -0.02854 0.01575 412.57264 548.32107 -599.21468 -0.00027 0.00000 0.00000 0.00000 + C 0.80730 2.54105 10.65560 -0.01099 0.02944 -0.03705 1298.25804 -778.05709 705.09420 -0.00550 0.00000 0.00000 0.00000 + C 7.20294 3.84719 10.27982 0.01287 0.02479 0.03519 -891.06173 -74.53158 -719.41482 0.00241 0.00000 0.00000 0.00000 + C 0.08128 3.77533 10.55617 0.01095 0.01753 -0.02231 610.45404 230.68257 139.12398 0.00735 0.00000 0.00000 0.00000 +32 +time= 609.000 (fs) Energy= -186.49146 (Hartree) Temperature= 666.065 (Given Temp.= 630.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.28841 -0.11622 -0.38616 0.00840 -0.03441 -0.02025 -976.52658 -1090.17322 -229.41830 -0.00288 0.00000 0.00000 0.00000 + C 0.66773 -0.12153 -0.56306 -0.03877 0.02604 -0.00972 -843.74813 -253.33803 738.84188 -0.01970 0.00000 0.00000 0.00000 + C 6.99862 1.09762 -0.45835 0.00458 0.02128 -0.00580 -197.09587 1636.20839 -779.02686 -0.00295 0.00000 0.00000 0.00000 + C -0.09150 1.14823 -0.49137 0.00452 -0.04062 -0.00811 -384.63051 -1315.63239 -611.32742 -0.00669 0.00000 0.00000 0.00000 + C 2.25846 0.16197 10.46342 -0.06942 -0.00084 0.01982 547.59882 522.38304 1069.05280 0.00802 0.00000 0.00000 0.00000 + C 5.05066 0.10594 10.27374 0.03284 0.04324 0.02237 433.48376 218.67524 -1517.94193 -0.01685 0.00000 0.00000 0.00000 + C 2.89403 1.39258 10.55234 0.03887 0.00549 -0.02391 -814.91472 471.66025 711.29974 0.01639 0.00000 0.00000 0.00000 + C 4.31430 1.34295 10.48153 0.02488 0.00298 -0.00835 501.38324 344.20279 -1250.89170 -0.00574 0.00000 0.00000 0.00000 + C 6.26422 2.36177 -0.49826 0.03777 -0.07217 0.00612 -21.58956 -242.95776 112.34999 0.01140 0.00000 0.00000 0.00000 + C 0.57959 2.37944 -0.50894 0.03859 -0.00599 -0.01388 833.32600 59.12499 -406.70132 0.02030 0.00000 0.00000 0.00000 + C 6.99411 3.52952 -0.59283 -0.00291 0.07128 0.00799 -747.85739 -96.55868 1063.14183 -0.00641 0.00000 0.00000 0.00000 + C -0.09551 3.60853 -0.73836 -0.00110 -0.01917 0.04309 -266.20679 -91.12595 -465.91494 -0.00504 0.00000 0.00000 0.00000 + C 2.22476 2.63677 10.47943 -0.00920 -0.01248 0.03801 589.99421 -257.00090 700.22160 -0.00320 0.00000 0.00000 0.00000 + C 5.03440 2.58510 10.49926 0.03866 -0.00483 -0.04218 -222.61331 279.41769 -685.35371 -0.01407 0.00000 0.00000 0.00000 + C 2.93227 3.87875 10.50213 0.02471 -0.03864 -0.02958 69.23997 -574.06417 951.19923 -0.00366 0.00000 0.00000 0.00000 + C 4.37470 3.80269 10.28849 -0.03529 0.01025 0.03809 196.85638 -691.56106 86.81933 0.01715 0.00000 0.00000 0.00000 + C 2.09358 -0.14278 -0.50717 -0.05286 0.01614 0.01395 134.70797 290.75818 271.19567 0.03239 0.00000 0.00000 0.00000 + C 4.86179 -0.17279 -0.31129 0.02719 -0.05260 0.00133 272.59146 -106.75070 -906.47551 0.00710 0.00000 0.00000 0.00000 + C 2.73097 1.06174 -0.36587 0.03269 0.05680 0.00493 -264.11346 -1055.81881 966.12246 -0.01732 0.00000 0.00000 0.00000 + C 4.18892 1.02040 -0.29188 -0.05249 0.00563 -0.00625 -322.35019 978.69377 1010.60946 0.01175 0.00000 0.00000 0.00000 + C 6.54067 0.20021 10.35235 -0.07327 -0.04563 -0.02241 610.55254 -581.28075 654.84660 -0.00749 0.00000 0.00000 0.00000 + C 0.77841 0.11166 10.49694 0.02454 -0.01094 0.00506 399.32142 740.53546 -801.02781 -0.01319 0.00000 0.00000 0.00000 + C 7.17923 1.41583 10.40858 0.02789 0.00330 0.00149 356.18910 -313.65109 1002.73670 0.01762 0.00000 0.00000 0.00000 + C 0.07206 1.33517 10.50096 0.01953 0.00964 0.00786 975.57330 59.92674 556.66532 0.00797 0.00000 0.00000 0.00000 + C 2.03007 2.35410 -0.38001 -0.01173 -0.02248 -0.01033 -1748.15720 113.35531 -972.17793 -0.02572 0.00000 0.00000 0.00000 + C 4.88881 2.20210 -0.37193 -0.01562 0.07609 0.00976 107.71810 215.69391 677.18621 0.01566 0.00000 0.00000 0.00000 + C 2.74650 3.58475 -0.36555 0.04098 -0.07399 -0.00135 545.57510 314.19796 -433.87091 0.01636 0.00000 0.00000 0.00000 + C 4.18822 3.44612 -0.29213 -0.01905 0.04816 -0.01227 -943.24351 320.68512 -1022.22893 -0.02825 0.00000 0.00000 0.00000 + C 6.50967 2.65719 10.33219 -0.06251 -0.03950 0.01703 148.74122 411.33671 -512.08616 -0.00041 0.00000 0.00000 0.00000 + C 0.81933 2.53477 10.66087 -0.02026 0.04057 -0.03703 1203.37120 -628.57119 527.62382 -0.00539 0.00000 0.00000 0.00000 + C 7.19489 3.84748 10.27433 0.03107 0.02379 0.03816 -804.36588 28.84470 -548.80848 0.00563 0.00000 0.00000 0.00000 + C 0.08760 3.77826 10.55660 0.00673 0.01359 -0.02404 631.18932 292.78444 43.33928 -0.00278 0.00000 0.00000 0.00000 +32 +time= 610.000 (fs) Energy= -186.49669 (Hartree) Temperature= 649.269 (Given Temp.= 629.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.27937 -0.12809 -0.38918 0.01966 -0.01407 -0.02014 -904.36923 -1187.13243 -302.48945 -0.00361 0.00000 0.00000 0.00000 + C 0.65805 -0.12291 -0.55636 -0.03130 0.02251 -0.01250 -967.97739 -137.87819 670.66899 -0.01713 0.00000 0.00000 0.00000 + C 6.99691 1.11420 -0.46607 0.00134 -0.00709 -0.00350 -170.84012 1658.64059 -772.10295 -0.00625 0.00000 0.00000 0.00000 + C -0.09501 1.13394 -0.49757 0.00740 -0.02076 -0.00645 -351.29211 -1428.96841 -620.28946 -0.00774 0.00000 0.00000 0.00000 + C 2.26090 0.16695 10.47450 -0.06745 -0.01014 0.01719 244.83211 498.60223 1107.71184 0.00697 0.00000 0.00000 0.00000 + C 5.05616 0.10979 10.26006 0.02660 0.03627 0.02577 549.69732 385.44744 -1367.95610 -0.02103 0.00000 0.00000 0.00000 + C 2.88778 1.39734 10.55820 0.05504 -0.00156 -0.02503 -625.55522 475.50740 586.67639 0.01681 0.00000 0.00000 0.00000 + C 4.32013 1.34638 10.46917 0.01700 0.00014 -0.00613 582.67954 342.84477 -1235.87695 -0.00906 0.00000 0.00000 0.00000 + C 6.26554 2.35651 -0.49693 0.03263 -0.06185 0.00621 132.38200 -526.05779 132.83978 0.01555 0.00000 0.00000 0.00000 + C 0.58916 2.37976 -0.51341 0.01845 -0.01344 -0.01548 957.23246 32.53599 -447.06685 0.02146 0.00000 0.00000 0.00000 + C 6.98681 3.53148 -0.58229 0.00429 0.06609 0.00358 -730.47056 196.16896 1054.08547 -0.00494 0.00000 0.00000 0.00000 + C -0.09812 3.60687 -0.74109 -0.00309 -0.02037 0.04531 -260.29319 -165.28123 -273.00007 -0.00842 0.00000 0.00000 0.00000 + C 2.23006 2.63379 10.48770 -0.01237 -0.00783 0.03703 529.67821 -297.57520 827.02094 0.00446 0.00000 0.00000 0.00000 + C 5.03383 2.58759 10.49096 0.04265 -0.00983 -0.04080 -57.18159 248.92490 -829.55097 -0.00752 0.00000 0.00000 0.00000 + C 2.93394 3.87167 10.51007 0.02507 -0.02720 -0.02996 166.70382 -708.30259 794.19614 -0.00866 0.00000 0.00000 0.00000 + C 4.37516 3.79646 10.29087 -0.03542 0.02334 0.03563 46.12422 -623.01399 237.89438 0.01786 0.00000 0.00000 0.00000 + C 2.09273 -0.13933 -0.50400 -0.05479 0.00515 0.01410 -84.81624 344.85356 317.23216 0.03188 0.00000 0.00000 0.00000 + C 4.86552 -0.17595 -0.31994 0.01200 -0.04132 0.00382 372.16634 -315.81068 -865.65657 0.00782 0.00000 0.00000 0.00000 + C 2.72976 1.05389 -0.35638 0.02892 0.06993 0.00298 -121.28153 -784.33921 948.46430 -0.01548 0.00000 0.00000 0.00000 + C 4.18369 1.03004 -0.28242 -0.04310 -0.00735 -0.00796 -522.53819 963.32605 945.87987 0.00758 0.00000 0.00000 0.00000 + C 6.54357 0.19278 10.35774 -0.07404 -0.03348 -0.02492 289.72410 -743.56728 538.48512 -0.00281 0.00000 0.00000 0.00000 + C 0.78324 0.11833 10.48944 0.02530 -0.01927 0.00906 483.21885 667.30570 -749.18764 -0.00891 0.00000 0.00000 0.00000 + C 7.18379 1.41295 10.41828 0.02673 0.00600 -0.00060 455.35431 -288.02072 969.70325 0.01020 0.00000 0.00000 0.00000 + C 0.08223 1.33614 10.50663 0.01075 0.01153 0.00662 1016.66289 96.67620 566.84909 0.01111 0.00000 0.00000 0.00000 + C 2.01280 2.35428 -0.38977 0.01164 -0.02187 -0.00573 -1727.49205 17.78855 -976.06499 -0.02508 0.00000 0.00000 0.00000 + C 4.88921 2.20726 -0.36503 -0.02024 0.07367 0.00816 40.21147 515.73886 690.37055 0.01406 0.00000 0.00000 0.00000 + C 2.75341 3.58477 -0.36977 0.02252 -0.07277 -0.00342 690.40509 1.97519 -422.36974 0.01451 0.00000 0.00000 0.00000 + C 4.17839 3.45116 -0.30245 -0.00610 0.04354 -0.00963 -983.63893 503.39214 -1032.01305 -0.02423 0.00000 0.00000 0.00000 + C 6.50856 2.65954 10.32796 -0.05936 -0.04712 0.01789 -110.44622 235.15305 -422.99984 -0.00064 0.00000 0.00000 0.00000 + C 0.83008 2.53037 10.66444 -0.02818 0.04940 -0.03637 1074.28252 -439.56256 356.98820 -0.00522 0.00000 0.00000 0.00000 + C 7.18842 3.84872 10.27060 0.04466 0.01957 0.04009 -647.01953 124.16137 -372.66615 0.00810 0.00000 0.00000 0.00000 + C 0.09393 3.78163 10.55604 0.00285 0.01018 -0.02520 633.85684 336.46735 -55.77567 -0.01167 0.00000 0.00000 0.00000 +32 +time= 611.000 (fs) Energy= -186.50112 (Hartree) Temperature= 630.428 (Given Temp.= 629.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.27147 -0.14006 -0.39290 0.02825 0.00468 -0.01946 -789.29416 -1197.71684 -372.22438 -0.00354 0.00000 0.00000 0.00000 + C 0.64748 -0.12332 -0.55042 -0.02297 0.01708 -0.01482 -1056.97500 -41.23358 593.80204 -0.01339 0.00000 0.00000 0.00000 + C 6.99532 1.12985 -0.47363 0.00101 -0.03398 -0.00138 -158.72174 1564.97242 -756.00089 -0.00829 0.00000 0.00000 0.00000 + C -0.09809 1.11937 -0.50379 0.00861 -0.00088 -0.00494 -307.55436 -1457.17583 -622.12389 -0.00879 0.00000 0.00000 0.00000 + C 2.26052 0.17133 10.48584 -0.06147 -0.01847 0.01432 -38.15831 437.98891 1134.08990 0.00534 0.00000 0.00000 0.00000 + C 5.06252 0.11497 10.24796 0.01870 0.02776 0.02872 636.01256 517.38318 -1209.90025 -0.02429 0.00000 0.00000 0.00000 + C 2.88400 1.40184 10.56283 0.06687 -0.00968 -0.02567 -377.96152 450.55238 462.30064 0.01651 0.00000 0.00000 0.00000 + C 4.32642 1.34968 10.45705 0.01030 -0.00210 -0.00403 628.79347 329.98421 -1212.30500 -0.01162 0.00000 0.00000 0.00000 + C 6.26814 2.34895 -0.49541 0.02541 -0.04597 0.00637 259.46744 -756.18061 152.85986 0.01870 0.00000 0.00000 0.00000 + C 0.59911 2.37953 -0.51833 -0.00360 -0.01970 -0.01682 994.56249 -23.22443 -492.28552 0.02198 0.00000 0.00000 0.00000 + C 6.97996 3.53604 -0.57202 0.01140 0.05544 -0.00075 -684.49709 456.40422 1027.39095 -0.00393 0.00000 0.00000 0.00000 + C -0.10074 3.60446 -0.74188 -0.00490 -0.02036 0.04683 -262.64561 -241.36803 -78.58520 -0.01217 0.00000 0.00000 0.00000 + C 2.23464 2.63061 10.49715 -0.01435 -0.00312 0.03532 458.79477 -317.64972 944.80699 0.01176 0.00000 0.00000 0.00000 + C 5.03501 2.58959 10.48134 0.04374 -0.01356 -0.03887 117.92996 199.32843 -962.41091 -0.00086 0.00000 0.00000 0.00000 + C 2.93656 3.86376 10.51649 0.02322 -0.01491 -0.02949 261.80819 -790.83242 641.70335 -0.01287 0.00000 0.00000 0.00000 + C 4.37417 3.79142 10.29460 -0.03310 0.03476 0.03249 -99.27981 -504.01304 373.05149 0.01750 0.00000 0.00000 0.00000 + C 2.08970 -0.13581 -0.50038 -0.05269 -0.00565 0.01450 -303.60334 352.21496 362.02062 0.02894 0.00000 0.00000 0.00000 + C 4.86958 -0.18066 -0.32811 -0.00369 -0.02803 0.00624 406.23381 -470.95138 -816.22789 0.00780 0.00000 0.00000 0.00000 + C 2.72976 1.04919 -0.34715 0.02249 0.07695 0.00068 0.69005 -470.15059 923.45302 -0.01279 0.00000 0.00000 0.00000 + C 4.17693 1.03900 -0.27365 -0.03084 -0.01723 -0.00981 -676.80522 895.83497 876.62113 0.00321 0.00000 0.00000 0.00000 + C 6.54335 0.18428 10.36190 -0.07053 -0.01915 -0.02640 -21.76775 -850.17612 416.45135 0.00184 0.00000 0.00000 0.00000 + C 0.78891 0.12396 10.48261 0.02469 -0.02553 0.01277 566.84469 563.07580 -683.08193 -0.00454 0.00000 0.00000 0.00000 + C 7.18925 1.41043 10.42758 0.02320 0.00640 -0.00284 545.87985 -252.43285 929.35837 0.00282 0.00000 0.00000 0.00000 + C 0.09244 1.33754 10.51234 0.00231 0.01310 0.00534 1020.41674 139.62253 571.53195 0.01362 0.00000 0.00000 0.00000 + C 1.99667 2.35356 -0.39938 0.03633 -0.02072 -0.00102 -1612.71560 -71.57362 -961.02420 -0.02274 0.00000 0.00000 0.00000 + C 4.88878 2.21520 -0.35806 -0.02365 0.06691 0.00646 -43.42637 794.19053 696.47640 0.01139 0.00000 0.00000 0.00000 + C 2.76095 3.58183 -0.37397 0.00100 -0.06584 -0.00564 754.66291 -293.09692 -419.67201 0.01212 0.00000 0.00000 0.00000 + C 4.16869 3.45776 -0.31276 0.00800 0.03729 -0.00694 -969.86100 660.16331 -1030.60879 -0.01848 0.00000 0.00000 0.00000 + C 6.50510 2.65989 10.32462 -0.05181 -0.05078 0.01829 -346.73531 34.95748 -333.86734 -0.00099 0.00000 0.00000 0.00000 + C 0.83926 2.52815 10.66640 -0.03459 0.05570 -0.03516 918.00615 -222.09640 195.62144 -0.00490 0.00000 0.00000 0.00000 + C 7.18402 3.85071 10.26865 0.05336 0.01235 0.04110 -440.68080 198.64806 -195.52218 0.00960 0.00000 0.00000 0.00000 + C 0.10014 3.78527 10.55449 -0.00074 0.00729 -0.02578 620.57992 364.55097 -155.69914 -0.01893 0.00000 0.00000 0.00000 +32 +time= 612.000 (fs) Energy= -186.50435 (Hartree) Temperature= 606.466 (Given Temp.= 629.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26503 -0.15138 -0.39727 0.03372 0.02166 -0.01824 -643.92066 -1131.92456 -436.49758 -0.00292 0.00000 0.00000 0.00000 + C 0.63640 -0.12303 -0.54531 -0.01399 0.01011 -0.01664 -1108.75323 29.59338 510.57359 -0.00879 0.00000 0.00000 0.00000 + C 6.99384 1.14351 -0.48095 0.00318 -0.05844 0.00041 -148.41015 1366.05979 -732.01150 -0.00909 0.00000 0.00000 0.00000 + C -0.10070 1.10533 -0.50997 0.00814 0.01794 -0.00363 -260.61077 -1403.77545 -617.77553 -0.00970 0.00000 0.00000 0.00000 + C 2.25766 0.17479 10.49732 -0.05189 -0.02503 0.01121 -285.83685 345.98561 1147.87041 0.00340 0.00000 0.00000 0.00000 + C 5.06939 0.12106 10.23750 0.00966 0.01852 0.03118 686.98050 609.68607 -1046.12235 -0.02641 0.00000 0.00000 0.00000 + C 2.88308 1.40578 10.56623 0.07383 -0.01812 -0.02580 -92.11633 393.67544 340.22316 0.01539 0.00000 0.00000 0.00000 + C 4.33288 1.35277 10.44523 0.00488 -0.00371 -0.00210 645.95604 308.57519 -1181.21164 -0.01324 0.00000 0.00000 0.00000 + C 6.27166 2.33982 -0.49368 0.01625 -0.02586 0.00671 352.33661 -912.98361 172.76196 0.02078 0.00000 0.00000 0.00000 + C 0.60852 2.37851 -0.52375 -0.02586 -0.02445 -0.01773 941.10890 -102.18649 -541.19502 0.02173 0.00000 0.00000 0.00000 + C 6.97385 3.54267 -0.56218 0.01829 0.04023 -0.00495 -611.54127 663.30551 984.23754 -0.00312 0.00000 0.00000 0.00000 + C -0.10347 3.60131 -0.74073 -0.00644 -0.01935 0.04762 -272.21866 -314.48950 114.37659 -0.01602 0.00000 0.00000 0.00000 + C 2.23847 2.62743 10.50766 -0.01494 0.00109 0.03296 382.70332 -317.90637 1051.11677 0.01823 0.00000 0.00000 0.00000 + C 5.03792 2.59095 10.47052 0.04164 -0.01552 -0.03652 290.62560 136.57137 -1082.31423 0.00544 0.00000 0.00000 0.00000 + C 2.94002 3.85556 10.52146 0.01954 -0.00279 -0.02817 345.69388 -820.35080 497.12553 -0.01600 0.00000 0.00000 0.00000 + C 4.37187 3.78799 10.29950 -0.02835 0.04343 0.02885 -229.56388 -343.42346 490.23308 0.01609 0.00000 0.00000 0.00000 + C 2.08464 -0.13266 -0.49631 -0.04721 -0.01452 0.01504 -505.33377 315.54605 406.68831 0.02388 0.00000 0.00000 0.00000 + C 4.87333 -0.18632 -0.33570 -0.01819 -0.01390 0.00840 375.38362 -566.16430 -758.99555 0.00705 0.00000 0.00000 0.00000 + C 2.73068 1.04779 -0.33825 0.01370 0.07758 -0.00203 91.83421 -139.84658 890.15793 -0.00966 0.00000 0.00000 0.00000 + C 4.16917 1.04691 -0.26563 -0.01703 -0.02337 -0.01163 -775.36337 790.95104 802.65292 -0.00097 0.00000 0.00000 0.00000 + C 6.54028 0.17533 10.36483 -0.06302 -0.00425 -0.02692 -306.81517 -894.56458 293.19973 0.00630 0.00000 0.00000 0.00000 + C 0.79536 0.12834 10.47657 0.02244 -0.02934 0.01617 644.78504 437.57075 -604.56059 -0.00021 0.00000 0.00000 0.00000 + C 7.19543 1.40826 10.43639 0.01773 0.00504 -0.00516 618.59771 -216.63928 881.56605 -0.00404 0.00000 0.00000 0.00000 + C 0.10233 1.33941 10.51805 -0.00528 0.01400 0.00396 989.91897 187.24588 570.87104 0.01522 0.00000 0.00000 0.00000 + C 1.98265 2.35204 -0.40866 0.06062 -0.01930 0.00359 -1402.39671 -152.77732 -927.53635 -0.01904 0.00000 0.00000 0.00000 + C 4.88740 2.22554 -0.35111 -0.02543 0.05646 0.00462 -137.59819 1034.36803 695.47430 0.00775 0.00000 0.00000 0.00000 + C 2.76825 3.57635 -0.37823 -0.02171 -0.05477 -0.00771 729.21103 -548.53537 -426.09610 0.00954 0.00000 0.00000 0.00000 + C 4.15969 3.46562 -0.32294 0.02218 0.02995 -0.00422 -899.49600 785.52942 -1018.40934 -0.01143 0.00000 0.00000 0.00000 + C 6.49966 2.65817 10.32215 -0.04027 -0.05041 0.01828 -543.21445 -172.25754 -246.63729 -0.00140 0.00000 0.00000 0.00000 + C 0.84668 2.52827 10.66686 -0.03930 0.05926 -0.03345 741.89580 12.37447 45.50112 -0.00437 0.00000 0.00000 0.00000 + C 7.18194 3.85312 10.26843 0.05717 0.00287 0.04123 -207.15794 240.92725 -21.21563 0.00996 0.00000 0.00000 0.00000 + C 0.10607 3.78907 10.55195 -0.00401 0.00497 -0.02579 593.31614 379.85994 -254.05131 -0.02437 0.00000 0.00000 0.00000 +32 +time= 613.000 (fs) Energy= -186.50649 (Hartree) Temperature= 576.968 (Given Temp.= 628.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26021 -0.16138 -0.40220 0.03587 0.03669 -0.01659 -482.20576 -1000.16384 -493.43553 -0.00200 0.00000 0.00000 0.00000 + C 0.62517 -0.12233 -0.54108 -0.00457 0.00208 -0.01788 -1122.43348 69.41696 423.35016 -0.00375 0.00000 0.00000 0.00000 + C 6.99254 1.15428 -0.48797 0.00687 -0.07955 0.00190 -129.73722 1076.11145 -701.85669 -0.00887 0.00000 0.00000 0.00000 + C -0.10287 1.09257 -0.51605 0.00624 0.03488 -0.00257 -217.49624 -1276.53545 -608.43614 -0.01021 0.00000 0.00000 0.00000 + C 2.25281 0.17710 10.50881 -0.03921 -0.02937 0.00793 -485.13026 231.06931 1148.83250 0.00144 0.00000 0.00000 0.00000 + C 5.07638 0.12767 10.22871 -0.00017 0.00926 0.03312 699.47408 661.12173 -879.02272 -0.02729 0.00000 0.00000 0.00000 + C 2.88519 1.40883 10.56845 0.07579 -0.02594 -0.02542 210.79821 304.92485 222.45878 0.01341 0.00000 0.00000 0.00000 + C 4.33928 1.35558 10.43380 0.00077 -0.00462 -0.00034 640.66586 281.56986 -1143.79403 -0.01384 0.00000 0.00000 0.00000 + C 6.27571 2.33000 -0.49174 0.00565 -0.00347 0.00726 404.53839 -982.39923 193.32082 0.02177 0.00000 0.00000 0.00000 + C 0.61651 2.37653 -0.52967 -0.04619 -0.02757 -0.01810 799.71763 -197.34349 -592.01238 0.02052 0.00000 0.00000 0.00000 + C 6.96871 3.55068 -0.55292 0.02482 0.02190 -0.00880 -513.66537 800.66516 926.00141 -0.00223 0.00000 0.00000 0.00000 + C -0.10634 3.59751 -0.73770 -0.00749 -0.01756 0.04765 -287.76677 -380.71320 303.03998 -0.01955 0.00000 0.00000 0.00000 + C 2.24154 2.62442 10.51910 -0.01404 0.00430 0.03003 307.26396 -301.15010 1143.99880 0.02345 0.00000 0.00000 0.00000 + C 5.04240 2.59164 10.45863 0.03616 -0.01540 -0.03379 448.14568 68.36120 -1188.28445 0.01099 0.00000 0.00000 0.00000 + C 2.94413 3.84756 10.52509 0.01427 0.00824 -0.02606 411.47538 -799.80393 363.67097 -0.01787 0.00000 0.00000 0.00000 + C 4.36852 3.78645 10.30538 -0.02125 0.04860 0.02481 -335.58669 -154.03008 588.23399 0.01374 0.00000 0.00000 0.00000 + C 2.07787 -0.13021 -0.49179 -0.03937 -0.02051 0.01560 -677.12491 244.44823 451.93888 0.01725 0.00000 0.00000 0.00000 + C 4.87620 -0.19233 -0.34265 -0.03005 0.00016 0.01026 287.04764 -600.55845 -695.41657 0.00566 0.00000 0.00000 0.00000 + C 2.73212 1.04959 -0.32977 0.00316 0.07241 -0.00506 143.79299 180.11046 847.42198 -0.00640 0.00000 0.00000 0.00000 + C 4.16103 1.05356 -0.25838 -0.00291 -0.02584 -0.01337 -814.31939 665.49106 724.38175 -0.00474 0.00000 0.00000 0.00000 + C 6.53478 0.16656 10.36656 -0.05198 0.00966 -0.02656 -550.39465 -877.04775 172.74056 0.01039 0.00000 0.00000 0.00000 + C 0.80246 0.13135 10.47141 0.01839 -0.03047 0.01919 710.73707 301.63964 -515.47156 0.00394 0.00000 0.00000 0.00000 + C 7.20210 1.40638 10.44466 0.01090 0.00254 -0.00750 666.45007 -187.78684 826.48375 -0.01003 0.00000 0.00000 0.00000 + C 0.11164 1.34178 10.52370 -0.01170 0.01409 0.00253 930.07036 236.74265 564.81745 0.01574 0.00000 0.00000 0.00000 + C 1.97163 2.34979 -0.41743 0.08195 -0.01777 0.00774 -1102.20166 -225.10548 -876.92999 -0.01439 0.00000 0.00000 0.00000 + C 4.88505 2.23778 -0.34424 -0.02536 0.04330 0.00264 -235.36724 1223.11194 687.24456 0.00348 0.00000 0.00000 0.00000 + C 2.77438 3.56886 -0.38264 -0.04331 -0.04122 -0.00932 612.86946 -749.30721 -440.74910 0.00707 0.00000 0.00000 0.00000 + C 4.15195 3.47438 -0.33290 0.03485 0.02198 -0.00162 -774.64408 876.45371 -995.90982 -0.00359 0.00000 0.00000 0.00000 + C 6.49281 2.65447 10.32052 -0.02535 -0.04661 0.01792 -685.41042 -369.92966 -162.89639 -0.00170 0.00000 0.00000 0.00000 + C 0.85221 2.53080 10.66594 -0.04222 0.06006 -0.03142 553.74478 252.15341 -91.83444 -0.00360 0.00000 0.00000 0.00000 + C 7.18227 3.85555 10.26990 0.05648 -0.00748 0.04054 32.65853 243.19916 146.81968 0.00912 0.00000 0.00000 0.00000 + C 0.11161 3.79292 10.54846 -0.00698 0.00315 -0.02526 554.03407 385.28393 -348.70622 -0.02790 0.00000 0.00000 0.00000 +32 +time= 614.000 (fs) Energy= -186.50818 (Hartree) Temperature= 545.028 (Given Temp.= 628.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25703 -0.16951 -0.40762 0.03487 0.04953 -0.01466 -318.28612 -813.05669 -541.76541 -0.00105 0.00000 0.00000 0.00000 + C 0.61419 -0.12158 -0.53773 0.00481 -0.00628 -0.01851 -1097.98631 75.19612 334.69539 0.00128 0.00000 0.00000 0.00000 + C 6.99157 1.16140 -0.49464 0.01065 -0.09599 0.00304 -96.90546 712.32913 -667.19332 -0.00803 0.00000 0.00000 0.00000 + C -0.10471 1.08170 -0.52201 0.00348 0.04921 -0.00181 -183.85346 -1086.18691 -595.50132 -0.01005 0.00000 0.00000 0.00000 + C 2.24656 0.17814 10.52018 -0.02407 -0.03144 0.00450 -625.55654 103.12493 1137.04921 -0.00030 0.00000 0.00000 0.00000 + C 5.08310 0.13441 10.22160 -0.01034 0.00045 0.03453 671.99797 673.38188 -710.97667 -0.02693 0.00000 0.00000 0.00000 + C 2.89029 1.41071 10.56956 0.07288 -0.03226 -0.02452 510.06529 188.06198 110.91586 0.01064 0.00000 0.00000 0.00000 + C 4.34548 1.35810 10.42278 -0.00219 -0.00493 0.00118 619.24172 252.07965 -1101.29625 -0.01343 0.00000 0.00000 0.00000 + C 6.27983 2.32041 -0.48959 -0.00533 0.01852 0.00803 411.96621 -958.86068 215.43335 0.02154 0.00000 0.00000 0.00000 + C 0.62233 2.37352 -0.53609 -0.06199 -0.02919 -0.01776 581.76105 -301.59992 -642.66789 0.01819 0.00000 0.00000 0.00000 + C 6.96478 3.55927 -0.54437 0.03064 0.00224 -0.01222 -393.34165 858.81757 854.90745 -0.00100 0.00000 0.00000 0.00000 + C -0.10941 3.59313 -0.73286 -0.00792 -0.01527 0.04691 -307.11550 -437.35085 484.73441 -0.02224 0.00000 0.00000 0.00000 + C 2.24393 2.62170 10.53132 -0.01172 0.00617 0.02666 238.54980 -272.15894 1222.03313 0.02710 0.00000 0.00000 0.00000 + C 5.04817 2.59167 10.44584 0.02746 -0.01325 -0.03064 577.63238 3.30078 -1279.72901 0.01551 0.00000 0.00000 0.00000 + C 2.94867 3.84020 10.52754 0.00774 0.01763 -0.02329 453.58202 -735.75353 244.14930 -0.01837 0.00000 0.00000 0.00000 + C 4.36443 3.78694 10.31205 -0.01207 0.05010 0.02046 -408.90617 48.98280 666.40462 0.01060 0.00000 0.00000 0.00000 + C 2.06977 -0.12869 -0.48681 -0.03029 -0.02348 0.01601 -810.85361 151.91641 497.97486 0.00972 0.00000 0.00000 0.00000 + C 4.87774 -0.19810 -0.34892 -0.03814 0.01370 0.01170 154.18260 -576.90392 -627.10009 0.00381 0.00000 0.00000 0.00000 + C 2.73363 1.05426 -0.32183 -0.00789 0.06250 -0.00829 151.09988 466.86039 794.51780 -0.00322 0.00000 0.00000 0.00000 + C 4.15308 1.05891 -0.25196 0.01022 -0.02527 -0.01488 -794.96014 535.22694 642.47492 -0.00799 0.00000 0.00000 0.00000 + C 6.52738 0.15852 10.36714 -0.03793 0.02115 -0.02547 -740.11846 -804.28614 58.46499 0.01393 0.00000 0.00000 0.00000 + C 0.81004 0.13302 10.46724 0.01253 -0.02896 0.02177 758.10699 166.53536 -417.82766 0.00782 0.00000 0.00000 0.00000 + C 7.20895 1.40468 10.45230 0.00330 -0.00052 -0.00984 685.14373 -170.29224 764.49911 -0.01489 0.00000 0.00000 0.00000 + C 0.12011 1.34462 10.52923 -0.01670 0.01334 0.00108 847.00232 284.81160 553.50271 0.01506 0.00000 0.00000 0.00000 + C 1.96435 2.34690 -0.42555 0.09750 -0.01614 0.01115 -727.64947 -288.52349 -811.90077 -0.00933 0.00000 0.00000 0.00000 + C 4.88176 2.25129 -0.33752 -0.02330 0.02864 0.00052 -329.19741 1351.90254 671.71085 -0.00087 0.00000 0.00000 0.00000 + C 2.77851 3.55998 -0.38725 -0.06131 -0.02668 -0.01030 413.76091 -887.74927 -461.60975 0.00482 0.00000 0.00000 0.00000 + C 4.14591 3.48370 -0.34254 0.04418 0.01390 0.00082 -603.65117 932.02068 -964.28416 0.00443 0.00000 0.00000 0.00000 + C 6.48519 2.64902 10.31968 -0.00801 -0.04020 0.01727 -761.97649 -544.79018 -83.92109 -0.00170 0.00000 0.00000 0.00000 + C 0.85583 2.53566 10.66378 -0.04322 0.05812 -0.02908 361.31955 486.05962 -215.65306 -0.00260 0.00000 0.00000 0.00000 + C 7.18488 3.85759 10.27296 0.05186 -0.01716 0.03914 260.45660 203.57910 305.68476 0.00713 0.00000 0.00000 0.00000 + C 0.11666 3.79676 10.54408 -0.00966 0.00184 -0.02421 504.48895 383.32530 -437.72628 -0.02955 0.00000 0.00000 0.00000 +32 +time= 615.000 (fs) Energy= -186.51045 (Hartree) Temperature= 516.677 (Given Temp.= 628.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25538 -0.17533 -0.41343 0.03133 0.05969 -0.01262 -164.88296 -581.64305 -580.84768 -0.00025 0.00000 0.00000 0.00000 + C 0.60382 -0.12111 -0.53526 0.01373 -0.01413 -0.01852 -1037.33036 46.89894 247.14961 0.00585 0.00000 0.00000 0.00000 + C 6.99107 1.16436 -0.50093 0.01299 -0.10639 0.00389 -50.08767 296.17400 -629.74907 -0.00701 0.00000 0.00000 0.00000 + C -0.10634 1.07325 -0.52781 0.00053 0.06017 -0.00129 -162.84395 -845.83509 -580.41169 -0.00901 0.00000 0.00000 0.00000 + C 2.23956 0.17785 10.53131 -0.00731 -0.03154 0.00111 -699.77009 -28.29612 1112.76745 -0.00164 0.00000 0.00000 0.00000 + C 5.08915 0.14091 10.21616 -0.02033 -0.00752 0.03532 604.84715 649.97010 -544.14788 -0.02541 0.00000 0.00000 0.00000 + C 2.89815 1.41121 10.56964 0.06554 -0.03632 -0.02306 786.60592 50.12897 7.35401 0.00724 0.00000 0.00000 0.00000 + C 4.35135 1.36033 10.41223 -0.00406 -0.00467 0.00237 587.14482 222.61847 -1055.14756 -0.01209 0.00000 0.00000 0.00000 + C 6.28358 2.31193 -0.48719 -0.01530 0.03740 0.00890 374.88328 -847.79082 240.01083 0.02001 0.00000 0.00000 0.00000 + C 0.62542 2.36943 -0.54300 -0.07106 -0.02953 -0.01662 308.45792 -408.71915 -690.55642 0.01465 0.00000 0.00000 0.00000 + C 6.96224 3.56763 -0.53663 0.03506 -0.01687 -0.01496 -254.27974 835.70214 773.36706 0.00075 0.00000 0.00000 0.00000 + C -0.11269 3.58830 -0.72629 -0.00762 -0.01269 0.04544 -327.75344 -482.89622 656.96210 -0.02363 0.00000 0.00000 0.00000 + C 2.24575 2.61933 10.54417 -0.00818 0.00654 0.02290 182.06907 -236.93863 1284.49462 0.02897 0.00000 0.00000 0.00000 + C 5.05485 2.59116 10.43228 0.01616 -0.00939 -0.02706 667.38354 -50.59458 -1355.95667 0.01881 0.00000 0.00000 0.00000 + C 2.95335 3.83384 10.52894 0.00040 0.02494 -0.01994 467.97589 -636.63065 140.60184 -0.01754 0.00000 0.00000 0.00000 + C 4.36000 3.78944 10.31929 -0.00143 0.04824 0.01585 -442.55185 250.38846 724.52830 0.00689 0.00000 0.00000 0.00000 + C 2.06073 -0.12818 -0.48137 -0.02113 -0.02384 0.01613 -903.34789 50.94337 544.37132 0.00200 0.00000 0.00000 0.00000 + C 4.87768 -0.20309 -0.35448 -0.04190 0.02636 0.01271 -6.33116 -499.71345 -556.02061 0.00176 0.00000 0.00000 0.00000 + C 2.73476 1.06129 -0.31452 -0.01805 0.04924 -0.01143 113.43094 702.92513 731.18017 -0.00024 0.00000 0.00000 0.00000 + C 4.14584 1.06304 -0.24638 0.02132 -0.02248 -0.01613 -723.69777 412.63887 558.09380 -0.01068 0.00000 0.00000 0.00000 + C 6.51872 0.15164 10.36667 -0.02160 0.02930 -0.02374 -866.27976 -688.31474 -46.97590 0.01666 0.00000 0.00000 0.00000 + C 0.81785 0.13345 10.46410 0.00510 -0.02509 0.02389 780.53098 42.81458 -313.74221 0.01127 0.00000 0.00000 0.00000 + C 7.21568 1.40302 10.45926 -0.00445 -0.00376 -0.01207 672.84504 -166.00373 695.99148 -0.01847 0.00000 0.00000 0.00000 + C 0.12758 1.34791 10.53461 -0.02030 0.01186 -0.00042 747.49248 328.24637 537.22257 0.01324 0.00000 0.00000 0.00000 + C 1.96130 2.34347 -0.43291 0.10457 -0.01440 0.01353 -304.83313 -343.19514 -736.15063 -0.00431 0.00000 0.00000 0.00000 + C 4.87764 2.26547 -0.33103 -0.01937 0.01355 -0.00168 -411.37701 1417.41407 648.75086 -0.00473 0.00000 0.00000 0.00000 + C 2.78001 3.55035 -0.39211 -0.07354 -0.01217 -0.01057 149.51316 -962.71120 -486.02048 0.00287 0.00000 0.00000 0.00000 + C 4.14189 3.49323 -0.35179 0.04855 0.00608 0.00304 -401.78431 953.48060 -924.72240 0.01197 0.00000 0.00000 0.00000 + C 6.47753 2.64215 10.31958 0.01061 -0.03218 0.01646 -765.90111 -687.45293 -10.62312 -0.00127 0.00000 0.00000 0.00000 + C 0.85755 2.54269 10.66053 -0.04223 0.05354 -0.02651 172.41000 703.64248 -325.44936 -0.00139 0.00000 0.00000 0.00000 + C 7.18949 3.85885 10.27749 0.04396 -0.02485 0.03708 461.07194 126.31325 453.11252 0.00417 0.00000 0.00000 0.00000 + C 0.12112 3.80052 10.53889 -0.01200 0.00102 -0.02270 446.39007 376.43570 -519.43689 -0.02943 0.00000 0.00000 0.00000 +32 +time= 616.000 (fs) Energy= -186.51424 (Hartree) Temperature= 498.448 (Given Temp.= 627.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25506 -0.17851 -0.41954 0.02617 0.06640 -0.01063 -31.71869 -318.16669 -610.80864 0.00028 0.00000 0.00000 0.00000 + C 0.59438 -0.12123 -0.53363 0.02156 -0.02052 -0.01796 -943.81584 -12.18567 163.06860 0.00958 0.00000 0.00000 0.00000 + C 6.99111 1.16290 -0.50684 0.01260 -0.10942 0.00456 4.44677 -146.49203 -590.92034 -0.00614 0.00000 0.00000 0.00000 + C -0.10789 1.06754 -0.53345 -0.00187 0.06694 -0.00102 -154.73877 -570.80006 -564.40869 -0.00699 0.00000 0.00000 0.00000 + C 2.23252 0.17630 10.54208 0.01002 -0.03001 -0.00223 -703.93934 -155.29852 1076.81070 -0.00250 0.00000 0.00000 0.00000 + C 5.09415 0.14686 10.21235 -0.02944 -0.01439 0.03552 500.29442 595.75539 -380.84070 -0.02291 0.00000 0.00000 0.00000 + C 2.90839 1.41022 10.56877 0.05448 -0.03776 -0.02101 1023.99183 -99.14055 -86.44742 0.00347 0.00000 0.00000 0.00000 + C 4.35684 1.36228 10.40216 -0.00507 -0.00395 0.00326 549.26537 195.52181 -1006.99674 -0.00992 0.00000 0.00000 0.00000 + C 6.28657 2.30528 -0.48451 -0.02275 0.05085 0.00971 299.12988 -665.10000 267.49379 0.01720 0.00000 0.00000 0.00000 + C 0.62550 2.36429 -0.55033 -0.07229 -0.02872 -0.01462 8.78285 -513.71505 -732.77270 0.01000 0.00000 0.00000 0.00000 + C 6.96121 3.57499 -0.52979 0.03726 -0.03350 -0.01687 -102.70327 736.75695 684.53879 0.00303 0.00000 0.00000 0.00000 + C -0.11616 3.58314 -0.71811 -0.00647 -0.01012 0.04324 -346.72471 -516.80628 817.55824 -0.02340 0.00000 0.00000 0.00000 + C 2.24717 2.61731 10.55748 -0.00380 0.00554 0.01877 142.22951 -201.78781 1330.71792 0.02898 0.00000 0.00000 0.00000 + C 5.06194 2.59029 10.41811 0.00334 -0.00435 -0.02314 708.67923 -86.86820 -1416.31515 0.02076 0.00000 0.00000 0.00000 + C 2.95787 3.82871 10.52949 -0.00726 0.02994 -0.01619 452.52899 -512.22428 54.62485 -0.01547 0.00000 0.00000 0.00000 + C 4.35568 3.79381 10.32692 0.00978 0.04363 0.01107 -432.23329 437.05124 762.53825 0.00290 0.00000 0.00000 0.00000 + C 2.05117 -0.12866 -0.47547 -0.01277 -0.02236 0.01582 -956.19530 -47.69340 590.08665 -0.00529 0.00000 0.00000 0.00000 + C 4.87592 -0.20684 -0.35932 -0.04132 0.03790 0.01321 -176.19011 -374.50128 -484.08791 -0.00015 0.00000 0.00000 0.00000 + C 2.73512 1.07006 -0.30794 -0.02594 0.03389 -0.01425 36.01407 877.15826 658.23795 0.00242 0.00000 0.00000 0.00000 + C 4.13973 1.06610 -0.24165 0.02956 -0.01831 -0.01710 -610.78010 306.32934 472.35840 -0.01289 0.00000 0.00000 0.00000 + C 6.50949 0.14619 10.36526 -0.00395 0.03368 -0.02152 -922.39280 -544.31320 -141.54903 0.01839 0.00000 0.00000 0.00000 + C 0.82558 0.13284 10.46205 -0.00342 -0.01927 0.02548 772.78029 -60.58768 -205.26030 0.01416 0.00000 0.00000 0.00000 + C 7.22198 1.40127 10.46548 -0.01176 -0.00685 -0.01418 630.27211 -175.23886 621.74036 -0.02070 0.00000 0.00000 0.00000 + C 0.13396 1.35155 10.53977 -0.02251 0.00982 -0.00190 637.83382 364.42616 516.05181 0.01040 0.00000 0.00000 0.00000 + C 1.96261 2.33958 -0.43945 0.10180 -0.01253 0.01469 130.75934 -389.14940 -654.31951 0.00032 0.00000 0.00000 0.00000 + C 4.87289 2.27968 -0.32485 -0.01388 -0.00103 -0.00391 -475.00369 1420.77151 618.39602 -0.00760 0.00000 0.00000 0.00000 + C 2.77846 3.54058 -0.39722 -0.07847 0.00176 -0.01012 -154.43222 -977.05761 -511.14242 0.00120 0.00000 0.00000 0.00000 + C 4.13999 3.50267 -0.36058 0.04692 -0.00120 0.00510 -190.07107 943.41260 -878.58433 0.01844 0.00000 0.00000 0.00000 + C 6.47058 2.63422 10.32014 0.02913 -0.02341 0.01558 -694.91707 -793.04793 56.68103 -0.00035 0.00000 0.00000 0.00000 + C 0.85750 2.55165 10.65632 -0.03920 0.04642 -0.02373 -5.28446 895.32910 -421.11601 -0.00005 0.00000 0.00000 0.00000 + C 7.19571 3.85906 10.28336 0.03356 -0.02978 0.03441 622.72408 20.81988 587.20979 0.00053 0.00000 0.00000 0.00000 + C 0.12494 3.80419 10.53296 -0.01393 0.00070 -0.02077 381.40817 366.84225 -592.54325 -0.02769 0.00000 0.00000 0.00000 +32 +time= 617.000 (fs) Energy= -186.51991 (Hartree) Temperature= 494.081 (Given Temp.= 627.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25582 -0.17889 -0.42586 0.02037 0.06882 -0.00877 75.66370 -37.27538 -632.37591 0.00048 0.00000 0.00000 0.00000 + C 0.58615 -0.12218 -0.53278 0.02782 -0.02463 -0.01685 -823.02157 -95.11900 84.46942 0.01219 0.00000 0.00000 0.00000 + C 6.99167 1.15704 -0.51236 0.00897 -0.10442 0.00516 55.47001 -585.76495 -551.47328 -0.00556 0.00000 0.00000 0.00000 + C -0.10945 1.06475 -0.53894 -0.00335 0.06884 -0.00093 -156.90323 -278.78625 -548.56666 -0.00407 0.00000 0.00000 0.00000 + C 2.22614 0.17358 10.55237 0.02677 -0.02728 -0.00541 -638.43738 -271.70512 1029.89184 -0.00286 0.00000 0.00000 0.00000 + C 5.09778 0.15203 10.21012 -0.03693 -0.01999 0.03518 363.09571 516.33119 -223.07517 -0.01963 0.00000 0.00000 0.00000 + C 2.92048 1.40773 10.56709 0.04058 -0.03654 -0.01839 1209.17353 -249.02669 -168.62831 -0.00037 0.00000 0.00000 0.00000 + C 4.36193 1.36401 10.39258 -0.00535 -0.00287 0.00388 509.32197 172.59958 -958.19024 -0.00702 0.00000 0.00000 0.00000 + C 6.28853 2.30093 -0.48154 -0.02681 0.05753 0.01030 196.15563 -435.12181 297.59650 0.01322 0.00000 0.00000 0.00000 + C 0.62265 2.35817 -0.55799 -0.06608 -0.02677 -0.01187 -285.16116 -612.28266 -766.24315 0.00451 0.00000 0.00000 0.00000 + C 6.96173 3.58074 -0.52387 0.03651 -0.04622 -0.01787 52.24013 574.72213 591.98899 0.00563 0.00000 0.00000 0.00000 + C -0.11977 3.57774 -0.70847 -0.00441 -0.00772 0.04040 -360.78653 -539.71906 964.49655 -0.02148 0.00000 0.00000 0.00000 + C 2.24839 2.61559 10.57108 0.00086 0.00351 0.01436 121.75789 -172.18981 1360.17544 0.02719 0.00000 0.00000 0.00000 + C 5.06891 2.58928 10.40351 -0.00953 0.00130 -0.01901 697.28571 -101.49256 -1460.32261 0.02129 0.00000 0.00000 0.00000 + C 2.96194 3.82499 10.52936 -0.01458 0.03270 -0.01219 407.07779 -372.54908 -12.98179 -0.01239 0.00000 0.00000 0.00000 + C 4.35191 3.79980 10.33472 0.02053 0.03706 0.00633 -377.28892 598.84904 780.71474 -0.00107 0.00000 0.00000 0.00000 + C 2.04143 -0.13003 -0.46913 -0.00580 -0.01973 0.01498 -974.36970 -136.84645 633.63536 -0.01172 0.00000 0.00000 0.00000 + C 4.87254 -0.20891 -0.36346 -0.03683 0.04798 0.01330 -337.80782 -207.34679 -413.27815 -0.00164 0.00000 0.00000 0.00000 + C 2.73442 1.07990 -0.30216 -0.03033 0.01750 -0.01648 -70.61167 983.91374 577.26660 0.00464 0.00000 0.00000 0.00000 + C 4.13504 1.06831 -0.23779 0.03429 -0.01341 -0.01776 -469.22647 221.16816 386.34977 -0.01467 0.00000 0.00000 0.00000 + C 6.50043 0.14231 10.36302 0.01375 0.03446 -0.01892 -905.95513 -388.34492 -223.86402 0.01893 0.00000 0.00000 0.00000 + C 0.83289 0.13147 10.46110 -0.01228 -0.01204 0.02661 731.66649 -136.70582 -94.45020 0.01632 0.00000 0.00000 0.00000 + C 7.22758 1.39930 10.47090 -0.01815 -0.00963 -0.01611 560.28162 -196.86760 542.32099 -0.02159 0.00000 0.00000 0.00000 + C 0.13920 1.35547 10.54467 -0.02360 0.00753 -0.00336 523.90827 391.48992 490.23800 0.00681 0.00000 0.00000 0.00000 + C 1.96800 2.33531 -0.44517 0.08937 -0.01049 0.01465 539.61574 -426.32399 -571.49629 0.00444 0.00000 0.00000 0.00000 + C 4.86775 2.29334 -0.31904 -0.00726 -0.01431 -0.00611 -514.63767 1366.53037 580.82845 -0.00922 0.00000 0.00000 0.00000 + C 2.77379 3.53123 -0.40256 -0.07577 0.01480 -0.00898 -467.72442 -935.46806 -534.13085 -0.00020 0.00000 0.00000 0.00000 + C 4.14007 3.51172 -0.36884 0.03939 -0.00780 0.00698 7.20557 905.30347 -826.82935 0.02344 0.00000 0.00000 0.00000 + C 6.46506 2.62561 10.32132 0.04605 -0.01452 0.01475 -552.10981 -860.20416 118.06005 0.00100 0.00000 0.00000 0.00000 + C 0.85585 2.56217 10.65129 -0.03426 0.03713 -0.02081 -164.32095 1052.33335 -502.58958 0.00135 0.00000 0.00000 0.00000 + C 7.20308 3.85805 10.29043 0.02144 -0.03164 0.03122 737.06605 -100.85835 706.38450 -0.00343 0.00000 0.00000 0.00000 + C 0.12805 3.80776 10.52640 -0.01542 0.00097 -0.01852 311.37664 356.75754 -655.92161 -0.02452 0.00000 0.00000 0.00000 +32 +time= 618.000 (fs) Energy= -186.52703 (Hartree) Temperature= 502.403 (Given Temp.= 627.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25738 -0.17645 -0.43233 0.01485 0.06634 -0.00707 155.89631 243.69661 -646.48579 0.00039 0.00000 0.00000 0.00000 + C 0.57933 -0.12410 -0.53265 0.03208 -0.02595 -0.01532 -681.97312 -192.02027 13.12880 0.01358 0.00000 0.00000 0.00000 + C 6.99257 1.14714 -0.51748 0.00243 -0.09170 0.00578 90.04593 -990.26035 -511.72910 -0.00519 0.00000 0.00000 0.00000 + C -0.11111 1.06485 -0.54428 -0.00365 0.06544 -0.00099 -165.16653 10.45293 -533.68712 -0.00053 0.00000 0.00000 0.00000 + C 2.22106 0.16985 10.56210 0.04153 -0.02375 -0.00836 -507.94898 -373.37716 972.92141 -0.00278 0.00000 0.00000 0.00000 + C 5.09979 0.15620 10.20939 -0.04186 -0.02418 0.03439 200.66743 417.50832 -72.46451 -0.01585 0.00000 0.00000 0.00000 + C 2.93381 1.40384 10.56471 0.02495 -0.03302 -0.01526 1333.01212 -389.10286 -237.61050 -0.00402 0.00000 0.00000 0.00000 + C 4.36664 1.36556 10.38348 -0.00511 -0.00159 0.00420 470.27253 155.05501 -909.83388 -0.00352 0.00000 0.00000 0.00000 + C 6.28933 2.29906 -0.47825 -0.02729 0.05741 0.01051 80.53579 -186.54488 329.37918 0.00836 0.00000 0.00000 0.00000 + C 0.61721 2.35117 -0.56587 -0.05411 -0.02362 -0.00854 -544.01961 -700.28622 -788.40779 -0.00133 0.00000 0.00000 0.00000 + C 6.96372 3.58441 -0.51888 0.03245 -0.05402 -0.01798 198.84217 367.33449 499.27819 0.00822 0.00000 0.00000 0.00000 + C -0.12343 3.57221 -0.69751 -0.00156 -0.00565 0.03682 -366.45849 -552.76594 1095.94346 -0.01807 0.00000 0.00000 0.00000 + C 2.24960 2.61407 10.58480 0.00524 0.00100 0.00961 121.12012 -152.09565 1372.36278 0.02378 0.00000 0.00000 0.00000 + C 5.07526 2.58835 10.38863 -0.02079 0.00698 -0.01484 634.84214 -92.76052 -1487.93447 0.02039 0.00000 0.00000 0.00000 + C 2.96528 3.82272 10.52874 -0.02077 0.03318 -0.00813 333.99885 -227.01492 -62.05527 -0.00856 0.00000 0.00000 0.00000 + C 4.34910 3.80709 10.34252 0.02973 0.02917 0.00173 -281.01429 729.08561 779.94118 -0.00471 0.00000 0.00000 0.00000 + C 2.03178 -0.13215 -0.46240 -0.00048 -0.01651 0.01360 -964.81086 -212.40357 673.00099 -0.01702 0.00000 0.00000 0.00000 + C 4.86778 -0.20896 -0.36691 -0.02931 0.05622 0.01296 -476.00694 -5.29701 -345.16118 -0.00255 0.00000 0.00000 0.00000 + C 2.73250 1.09012 -0.29726 -0.03065 0.00081 -0.01803 -191.47155 1021.59170 490.70858 0.00628 0.00000 0.00000 0.00000 + C 4.13190 1.06990 -0.23478 0.03542 -0.00823 -0.01814 -313.91021 159.14860 301.06247 -0.01605 0.00000 0.00000 0.00000 + C 6.49224 0.13996 10.36009 0.03009 0.03221 -0.01613 -819.28695 -235.10749 -293.13515 0.01821 0.00000 0.00000 0.00000 + C 0.83946 0.12966 10.46127 -0.02049 -0.00406 0.02725 656.89019 -181.01430 16.93074 0.01754 0.00000 0.00000 0.00000 + C 7.23226 1.39700 10.47549 -0.02317 -0.01200 -0.01781 467.47102 -229.32542 458.44502 -0.02115 0.00000 0.00000 0.00000 + C 0.14330 1.35955 10.54927 -0.02374 0.00515 -0.00476 410.20099 408.77193 459.93339 0.00279 0.00000 0.00000 0.00000 + C 1.97685 2.33077 -0.45009 0.06902 -0.00827 0.01350 884.51143 -454.48337 -492.48822 0.00806 0.00000 0.00000 0.00000 + C 4.86248 2.30596 -0.31368 -0.00008 -0.02574 -0.00820 -526.64538 1261.93087 536.30266 -0.00955 0.00000 0.00000 0.00000 + C 2.76619 3.52279 -0.40809 -0.06618 0.02689 -0.00732 -759.77587 -843.52879 -552.43051 -0.00134 0.00000 0.00000 0.00000 + C 4.14174 3.52015 -0.37655 0.02712 -0.01345 0.00865 167.07633 842.82511 -770.32548 0.02677 0.00000 0.00000 0.00000 + C 6.46160 2.61671 10.32306 0.05972 -0.00598 0.01393 -346.19912 -889.97990 174.02369 0.00259 0.00000 0.00000 0.00000 + C 0.85287 2.57384 10.64559 -0.02755 0.02597 -0.01772 -297.98775 1167.44368 -570.03872 0.00272 0.00000 0.00000 0.00000 + C 7.21108 3.85579 10.29852 0.00849 -0.03081 0.02754 799.15344 -226.04384 809.28074 -0.00730 0.00000 0.00000 0.00000 + C 0.13043 3.81124 10.51931 -0.01635 0.00181 -0.01596 238.13888 348.56761 -708.85560 -0.02012 0.00000 0.00000 0.00000 +32 +time= 619.000 (fs) Energy= -186.53456 (Hartree) Temperature= 517.598 (Given Temp.= 626.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25949 -0.17139 -0.43887 0.00997 0.05874 -0.00545 211.18671 505.49040 -654.02290 0.00012 0.00000 0.00000 0.00000 + C 0.57404 -0.12702 -0.53315 0.03409 -0.02433 -0.01343 -529.13333 -291.24275 -49.59224 0.01374 0.00000 0.00000 0.00000 + C 6.99354 1.13383 -0.52219 -0.00572 -0.07243 0.00645 96.98607 -1330.68321 -471.40997 -0.00478 0.00000 0.00000 0.00000 + C -0.11285 1.06762 -0.54948 -0.00300 0.05681 -0.00109 -174.60756 276.24503 -520.18846 0.00325 0.00000 0.00000 0.00000 + C 2.21783 0.16527 10.57117 0.05308 -0.01970 -0.01109 -322.40182 -457.73005 907.01051 -0.00233 0.00000 0.00000 0.00000 + C 5.10003 0.15926 10.21009 -0.04349 -0.02692 0.03323 23.85577 305.45633 69.78749 -0.01184 0.00000 0.00000 0.00000 + C 2.94772 1.39873 10.56179 0.00864 -0.02771 -0.01173 1390.74901 -510.61544 -291.86730 -0.00722 0.00000 0.00000 0.00000 + C 4.37098 1.36700 10.37485 -0.00452 -0.00020 0.00429 434.06227 143.50543 -862.88048 0.00047 0.00000 0.00000 0.00000 + C 6.28900 2.29959 -0.47463 -0.02488 0.05151 0.01030 -33.09343 53.03435 361.32904 0.00301 0.00000 0.00000 0.00000 + C 0.60975 2.34343 -0.57384 -0.03860 -0.01914 -0.00488 -746.20529 -773.39095 -797.27484 -0.00700 0.00000 0.00000 0.00000 + C 6.96696 3.58577 -0.51478 0.02522 -0.05662 -0.01738 324.29797 135.58349 409.77484 0.01042 0.00000 0.00000 0.00000 + C -0.12704 3.56664 -0.68541 0.00198 -0.00398 0.03265 -360.76960 -557.61703 1209.72678 -0.01360 0.00000 0.00000 0.00000 + C 2.25099 2.61264 10.59847 0.00885 -0.00144 0.00459 138.47512 -143.03603 1366.43522 0.01898 0.00000 0.00000 0.00000 + C 5.08055 2.58774 10.37364 -0.02889 0.01228 -0.01078 529.48669 -61.34843 -1499.43989 0.01810 0.00000 0.00000 0.00000 + C 2.96767 3.82187 10.52781 -0.02515 0.03159 -0.00418 238.57333 -84.64816 -93.08690 -0.00427 0.00000 0.00000 0.00000 + C 4.34759 3.81533 10.35014 0.03644 0.02057 -0.00245 -150.87552 823.78142 761.41768 -0.00775 0.00000 0.00000 0.00000 + C 2.02243 -0.13488 -0.45534 0.00333 -0.01299 0.01169 -935.10914 -272.56255 706.25550 -0.02108 0.00000 0.00000 0.00000 + C 4.86198 -0.20673 -0.36972 -0.01986 0.06202 0.01228 -579.59793 223.50621 -281.11117 -0.00292 0.00000 0.00000 0.00000 + C 2.72941 1.10003 -0.29324 -0.02689 -0.01570 -0.01880 -309.83365 991.36976 401.31706 0.00729 0.00000 0.00000 0.00000 + C 4.13031 1.07111 -0.23260 0.03320 -0.00309 -0.01827 -159.56286 120.45725 217.43271 -0.01703 0.00000 0.00000 0.00000 + C 6.48554 0.13899 10.35660 0.04359 0.02761 -0.01329 -670.04155 -96.43068 -349.11557 0.01621 0.00000 0.00000 0.00000 + C 0.84498 0.12775 10.46254 -0.02709 0.00415 0.02748 552.02246 -191.57632 127.19570 0.01767 0.00000 0.00000 0.00000 + C 7.23584 1.39430 10.47919 -0.02649 -0.01394 -0.01924 357.90616 -270.60699 370.96739 -0.01944 0.00000 0.00000 0.00000 + C 0.14630 1.36372 10.55352 -0.02315 0.00288 -0.00603 300.21240 416.27902 425.47803 -0.00132 0.00000 0.00000 0.00000 + C 1.98821 2.32604 -0.45431 0.04342 -0.00587 0.01149 1136.17044 -473.22395 -421.40540 0.01126 0.00000 0.00000 0.00000 + C 4.85738 2.31712 -0.30882 0.00701 -0.03486 -0.01015 -509.69761 1115.86380 485.36084 -0.00878 0.00000 0.00000 0.00000 + C 2.75615 3.51573 -0.41373 -0.05135 0.03776 -0.00526 -1003.96623 -706.52016 -564.06034 -0.00224 0.00000 0.00000 0.00000 + C 4.14445 3.52775 -0.38364 0.01207 -0.01785 0.01015 271.87780 760.47226 -709.84604 0.02833 0.00000 0.00000 0.00000 + C 6.46068 2.60786 10.32531 0.06871 0.00195 0.01315 -91.99215 -885.10696 224.96927 0.00419 0.00000 0.00000 0.00000 + C 0.84887 2.58619 10.63935 -0.01939 0.01344 -0.01449 -400.25746 1234.72991 -623.39445 0.00399 0.00000 0.00000 0.00000 + C 7.21915 3.85235 10.30747 -0.00441 -0.02776 0.02348 807.46812 -343.93171 894.74654 -0.01074 0.00000 0.00000 0.00000 + C 0.13207 3.81469 10.51181 -0.01674 0.00317 -0.01319 163.81478 344.49670 -750.50867 -0.01471 0.00000 0.00000 0.00000 +32 +time= 620.000 (fs) Energy= -186.54126 (Hartree) Temperature= 531.516 (Given Temp.= 626.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26194 -0.16411 -0.44542 0.00566 0.04621 -0.00388 245.03386 728.43858 -655.43840 -0.00015 0.00000 0.00000 0.00000 + C 0.57030 -0.13083 -0.53418 0.03393 -0.02015 -0.01123 -373.60256 -380.96713 -102.66108 0.01282 0.00000 0.00000 0.00000 + C 6.99425 1.11800 -0.52649 -0.01371 -0.04844 0.00714 70.63385 -1583.12084 -430.21602 -0.00403 0.00000 0.00000 0.00000 + C -0.11466 1.07260 -0.55456 -0.00188 0.04344 -0.00118 -181.25036 498.62054 -508.09399 0.00687 0.00000 0.00000 0.00000 + C 2.21687 0.16004 10.57950 0.06032 -0.01524 -0.01357 -96.17198 -523.35091 833.07829 -0.00159 0.00000 0.00000 0.00000 + C 5.09849 0.16112 10.21212 -0.04125 -0.02807 0.03179 -153.85833 186.21310 202.77417 -0.00787 0.00000 0.00000 0.00000 + C 2.96154 1.39266 10.55849 -0.00733 -0.02120 -0.00793 1381.72065 -607.15412 -330.34129 -0.00978 0.00000 0.00000 0.00000 + C 4.37500 1.36838 10.36667 -0.00379 0.00123 0.00420 401.90704 138.15114 -818.02682 0.00479 0.00000 0.00000 0.00000 + C 6.28767 2.30220 -0.47071 -0.02061 0.04150 0.00963 -133.26366 260.94688 391.76923 -0.00236 0.00000 0.00000 0.00000 + C 0.60096 2.33517 -0.58176 -0.02177 -0.01322 -0.00114 -879.57091 -826.68541 -791.82436 -0.01198 0.00000 0.00000 0.00000 + C 6.97113 3.58478 -0.51152 0.01551 -0.05440 -0.01621 416.61164 -99.09047 326.02268 0.01190 0.00000 0.00000 0.00000 + C -0.13045 3.56107 -0.67237 0.00595 -0.00269 0.02794 -341.26860 -556.10515 1304.12675 -0.00864 0.00000 0.00000 0.00000 + C 2.25269 2.61120 10.61188 0.01128 -0.00342 -0.00070 170.09693 -144.35569 1341.71292 0.01318 0.00000 0.00000 0.00000 + C 5.08450 2.58764 10.35868 -0.03281 0.01683 -0.00684 395.10338 -9.41091 -1495.68918 0.01453 0.00000 0.00000 0.00000 + C 2.96895 3.82234 10.52674 -0.02710 0.02816 -0.00049 128.66840 46.59812 -107.13473 0.00021 0.00000 0.00000 0.00000 + C 4.34761 3.82414 10.35741 0.04001 0.01161 -0.00613 2.20672 881.33471 727.25830 -0.00995 0.00000 0.00000 0.00000 + C 2.01351 -0.13805 -0.44803 0.00593 -0.00934 0.00934 -891.85297 -316.76512 731.39895 -0.02381 0.00000 0.00000 0.00000 + C 4.85557 -0.20204 -0.37194 -0.00959 0.06470 0.01130 -641.99608 468.77481 -222.23431 -0.00293 0.00000 0.00000 0.00000 + C 2.72531 1.10899 -0.29012 -0.01967 -0.03151 -0.01877 -409.42036 895.98665 312.07151 0.00766 0.00000 0.00000 0.00000 + C 4.13011 1.07215 -0.23124 0.02820 0.00186 -0.01813 -19.40075 104.08002 136.19902 -0.01751 0.00000 0.00000 0.00000 + C 6.48082 0.13918 10.35268 0.05305 0.02147 -0.01047 -471.38453 18.96833 -392.09196 0.01305 0.00000 0.00000 0.00000 + C 0.84923 0.12606 10.46489 -0.03130 0.01203 0.02738 424.26488 -168.61147 234.96306 0.01665 0.00000 0.00000 0.00000 + C 7.23822 1.39111 10.48200 -0.02790 -0.01532 -0.02036 238.74676 -318.72715 280.87290 -0.01657 0.00000 0.00000 0.00000 + C 0.14827 1.36786 10.55740 -0.02196 0.00076 -0.00716 196.50371 414.76945 387.40712 -0.00517 0.00000 0.00000 0.00000 + C 2.00098 2.32122 -0.45792 0.01557 -0.00317 0.00890 1276.73784 -482.07381 -361.26922 0.01413 0.00000 0.00000 0.00000 + C 4.85273 2.32650 -0.30454 0.01342 -0.04127 -0.01188 -464.99176 938.60182 428.65578 -0.00722 0.00000 0.00000 0.00000 + C 2.74434 3.51042 -0.41941 -0.03344 0.04705 -0.00297 -1181.01234 -530.42151 -567.55749 -0.00285 0.00000 0.00000 0.00000 + C 4.14758 3.53439 -0.39011 -0.00352 -0.02059 0.01148 312.36034 663.69101 -646.02010 0.02810 0.00000 0.00000 0.00000 + C 6.46258 2.59937 10.32803 0.07201 0.00915 0.01234 190.49623 -849.04242 271.32193 0.00554 0.00000 0.00000 0.00000 + C 0.84421 2.59869 10.63273 -0.01030 0.00020 -0.01116 -466.45542 1250.20482 -662.56179 0.00502 0.00000 0.00000 0.00000 + C 7.22679 3.84789 10.31709 -0.01645 -0.02312 0.01918 763.89172 -445.96308 961.86734 -0.01343 0.00000 0.00000 0.00000 + C 0.13298 3.81815 10.50401 -0.01640 0.00495 -0.01031 90.51665 346.46520 -780.33921 -0.00861 0.00000 0.00000 0.00000 +32 +time= 621.000 (fs) Energy= -186.54607 (Hartree) Temperature= 536.563 (Given Temp.= 626.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26455 -0.15517 -0.45193 0.00146 0.02969 -0.00222 260.52649 894.09839 -651.02253 -0.00025 0.00000 0.00000 0.00000 + C 0.56806 -0.13534 -0.53563 0.03171 -0.01412 -0.00888 -223.96435 -451.23428 -145.23475 0.01101 0.00000 0.00000 0.00000 + C 6.99437 1.10068 -0.53037 -0.01982 -0.02156 0.00777 12.64699 -1731.48783 -387.90226 -0.00269 0.00000 0.00000 0.00000 + C -0.11650 1.07920 -0.55953 -0.00095 0.02637 -0.00123 -183.30776 660.06423 -497.24276 0.01002 0.00000 0.00000 0.00000 + C 2.21839 0.15435 10.58703 0.06257 -0.01039 -0.01582 152.31993 -569.25649 752.13883 -0.00063 0.00000 0.00000 0.00000 + C 5.09532 0.16178 10.21538 -0.03498 -0.02753 0.03009 -317.03690 66.20622 325.90635 -0.00413 0.00000 0.00000 0.00000 + C 2.97463 1.38591 10.55496 -0.02195 -0.01407 -0.00405 1309.28612 -674.73250 -352.45069 -0.01159 0.00000 0.00000 0.00000 + C 4.37874 1.36977 10.35892 -0.00315 0.00256 0.00404 374.08851 138.90898 -775.71782 0.00919 0.00000 0.00000 0.00000 + C 6.28554 2.30642 -0.46653 -0.01557 0.02921 0.00858 -213.07600 421.83805 418.86841 -0.00736 0.00000 0.00000 0.00000 + C 0.59154 2.32662 -0.58948 -0.00526 -0.00599 0.00246 -941.08571 -855.01466 -772.08327 -0.01589 0.00000 0.00000 0.00000 + C 6.97580 3.58160 -0.50902 0.00446 -0.04828 -0.01463 466.90715 -317.49709 249.96879 0.01246 0.00000 0.00000 0.00000 + C -0.13352 3.55558 -0.65859 0.01007 -0.00165 0.02284 -306.51438 -549.90401 1377.63812 -0.00378 0.00000 0.00000 0.00000 + C 2.25479 2.60966 10.62486 0.01232 -0.00468 -0.00620 210.76982 -153.82354 1297.49107 0.00682 0.00000 0.00000 0.00000 + C 5.08700 2.58824 10.34391 -0.03215 0.02036 -0.00297 249.33013 59.38229 -1477.43478 0.00989 0.00000 0.00000 0.00000 + C 2.96910 3.82394 10.52568 -0.02627 0.02305 0.00284 14.39160 159.78556 -105.82228 0.00462 0.00000 0.00000 0.00000 + C 4.34926 3.83316 10.36421 0.04002 0.00247 -0.00918 165.00209 901.43161 679.87378 -0.01117 0.00000 0.00000 0.00000 + C 2.00511 -0.14150 -0.44056 0.00769 -0.00561 0.00667 -840.22834 -345.02028 746.85568 -0.02517 0.00000 0.00000 0.00000 + C 4.84895 -0.19486 -0.37363 0.00041 0.06360 0.01004 -661.26049 717.71418 -169.39946 -0.00276 0.00000 0.00000 0.00000 + C 2.72054 1.11639 -0.28786 -0.01022 -0.04588 -0.01812 -476.88804 740.08341 226.01202 0.00744 0.00000 0.00000 0.00000 + C 4.13107 1.07323 -0.23066 0.02122 0.00648 -0.01774 95.98380 108.44388 58.19267 -0.01738 0.00000 0.00000 0.00000 + C 6.47842 0.14024 10.34845 0.05775 0.01437 -0.00784 -240.89404 105.76039 -422.61837 0.00893 0.00000 0.00000 0.00000 + C 0.85206 0.12492 10.46828 -0.03263 0.01907 0.02701 283.74891 -114.43157 339.18027 0.01452 0.00000 0.00000 0.00000 + C 7.23940 1.38740 10.48390 -0.02732 -0.01610 -0.02110 117.81061 -371.25548 189.33079 -0.01271 0.00000 0.00000 0.00000 + C 0.14928 1.37191 10.56086 -0.02036 -0.00112 -0.00812 101.03365 405.07806 346.28971 -0.00849 0.00000 0.00000 0.00000 + C 2.01399 2.31642 -0.46106 -0.01167 -0.00014 0.00596 1300.75385 -480.10279 -313.90343 0.01662 0.00000 0.00000 0.00000 + C 4.84877 2.33392 -0.30087 0.01858 -0.04478 -0.01336 -396.04778 741.64629 367.07666 -0.00523 0.00000 0.00000 0.00000 + C 2.73153 3.50720 -0.42503 -0.01454 0.05395 -0.00057 -1280.74498 -322.55207 -562.16357 -0.00317 0.00000 0.00000 0.00000 + C 4.15046 3.53999 -0.39590 -0.01761 -0.02129 0.01264 288.40299 559.39331 -579.39614 0.02613 0.00000 0.00000 0.00000 + C 6.46736 2.59152 10.33116 0.06924 0.01557 0.01133 477.74217 -785.60951 313.17643 0.00646 0.00000 0.00000 0.00000 + C 0.83927 2.61082 10.62585 -0.00088 -0.01296 -0.00776 -494.01152 1212.47605 -687.58175 0.00568 0.00000 0.00000 0.00000 + C 7.23352 3.84263 10.32719 -0.02681 -0.01748 0.01476 673.37851 -526.32443 1010.25559 -0.01518 0.00000 0.00000 0.00000 + C 0.13318 3.82171 10.49602 -0.01541 0.00690 -0.00730 20.93698 355.93564 -798.28136 -0.00219 0.00000 0.00000 0.00000 +32 +time= 622.000 (fs) Energy= -186.54839 (Hartree) Temperature= 527.875 (Given Temp.= 625.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26713 -0.14529 -0.45834 -0.00315 0.01032 -0.00049 258.67288 988.22449 -640.54710 -0.00008 0.00000 0.00000 0.00000 + C 0.56718 -0.14029 -0.53740 0.02774 -0.00721 -0.00646 -88.09727 -495.24765 -177.03343 0.00855 0.00000 0.00000 0.00000 + C 6.99369 1.08301 -0.53382 -0.02278 0.00642 0.00826 -68.45529 -1767.45928 -344.61866 -0.00065 0.00000 0.00000 0.00000 + C -0.11831 1.08668 -0.56441 -0.00075 0.00702 -0.00120 -181.66998 747.67378 -487.33618 0.01245 0.00000 0.00000 0.00000 + C 2.22242 0.14840 10.59368 0.05973 -0.00510 -0.01779 402.58602 -594.51794 665.17557 0.00047 0.00000 0.00000 0.00000 + C 5.09082 0.16130 10.21976 -0.02507 -0.02513 0.02811 -450.01011 -47.90015 438.69825 -0.00078 0.00000 0.00000 0.00000 + C 2.98644 1.37879 10.55138 -0.03436 -0.00681 -0.00034 1180.70832 -711.84990 -358.38300 -0.01259 0.00000 0.00000 0.00000 + C 4.38224 1.37122 10.35156 -0.00279 0.00367 0.00391 350.06874 145.18894 -736.03257 0.01339 0.00000 0.00000 0.00000 + C 6.28284 2.31170 -0.46211 -0.01068 0.01610 0.00724 -270.08648 528.16852 441.25978 -0.01168 0.00000 0.00000 0.00000 + C 0.58220 2.31808 -0.59687 0.00992 0.00228 0.00584 -934.34105 -853.81018 -738.92841 -0.01849 0.00000 0.00000 0.00000 + C 6.98051 3.57656 -0.50719 -0.00669 -0.03939 -0.01284 471.07830 -504.62761 182.89892 0.01206 0.00000 0.00000 0.00000 + C -0.13608 3.55017 -0.64430 0.01398 -0.00076 0.01755 -256.31053 -540.15678 1429.42777 0.00048 0.00000 0.00000 0.00000 + C 2.25734 2.60798 10.63719 0.01196 -0.00515 -0.01170 254.62675 -168.27981 1233.37925 0.00027 0.00000 0.00000 0.00000 + C 5.08810 2.58964 10.32945 -0.02723 0.02269 0.00089 110.91516 140.51180 -1445.28490 0.00448 0.00000 0.00000 0.00000 + C 2.96817 3.82642 10.52477 -0.02259 0.01653 0.00570 -93.01934 248.87393 -91.08103 0.00873 0.00000 0.00000 0.00000 + C 4.35249 3.84200 10.37043 0.03657 -0.00670 -0.01159 323.04580 884.48095 622.12620 -0.01135 0.00000 0.00000 0.00000 + C 1.99727 -0.14507 -0.43304 0.00908 -0.00182 0.00376 -783.73031 -357.54963 751.64437 -0.02509 0.00000 0.00000 0.00000 + C 4.84255 -0.18531 -0.37487 0.00931 0.05830 0.00859 -639.78741 955.25705 -123.41756 -0.00257 0.00000 0.00000 0.00000 + C 2.71550 1.12170 -0.28641 -0.00001 -0.05789 -0.01700 -504.23273 531.08007 145.46926 0.00665 0.00000 0.00000 0.00000 + C 4.13287 1.07455 -0.23082 0.01311 0.01067 -0.01709 179.53892 131.60227 -15.77439 -0.01645 0.00000 0.00000 0.00000 + C 6.47843 0.14185 10.34403 0.05755 0.00679 -0.00535 1.50998 161.12281 -441.89555 0.00419 0.00000 0.00000 0.00000 + C 0.85349 0.12458 10.47267 -0.03101 0.02492 0.02645 142.35730 -33.35256 439.04802 0.01144 0.00000 0.00000 0.00000 + C 7.23943 1.38314 10.48487 -0.02474 -0.01620 -0.02146 3.03739 -425.72027 97.73375 -0.00813 0.00000 0.00000 0.00000 + C 0.14943 1.37580 10.56389 -0.01843 -0.00281 -0.00889 15.09856 388.39324 302.85912 -0.01107 0.00000 0.00000 0.00000 + C 2.02613 2.31175 -0.46386 -0.03601 0.00331 0.00306 1214.29514 -466.30175 -280.23254 0.01855 0.00000 0.00000 0.00000 + C 4.84569 2.33929 -0.29785 0.02203 -0.04528 -0.01457 -308.50815 537.07257 301.69210 -0.00311 0.00000 0.00000 0.00000 + C 2.71852 3.50627 -0.43050 0.00360 0.05773 0.00181 -1301.58859 -93.16242 -547.63473 -0.00318 0.00000 0.00000 0.00000 + C 4.15254 3.54454 -0.40100 -0.02874 -0.01980 0.01365 208.06997 455.94292 -510.55498 0.02256 0.00000 0.00000 0.00000 + C 6.47482 2.58453 10.33466 0.06089 0.02111 0.01006 745.44408 -698.67125 349.95257 0.00685 0.00000 0.00000 0.00000 + C 0.83444 2.62205 10.61887 0.00823 -0.02521 -0.00441 -482.79344 1123.37440 -698.60531 0.00590 0.00000 0.00000 0.00000 + C 7.23896 3.83681 10.33759 -0.03490 -0.01127 0.01038 544.04396 -581.75470 1040.10709 -0.01592 0.00000 0.00000 0.00000 + C 0.13276 3.82545 10.48798 -0.01375 0.00876 -0.00421 -42.46661 373.39415 -804.11168 0.00412 0.00000 0.00000 0.00000 +32 +time= 623.000 (fs) Energy= -186.54816 (Hartree) Temperature= 504.186 (Given Temp.= 625.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26952 -0.13527 -0.46457 -0.00855 -0.01036 0.00135 238.35842 1001.64627 -623.94874 0.00038 0.00000 0.00000 0.00000 + C 0.56746 -0.14539 -0.53938 0.02230 -0.00020 -0.00404 27.46915 -510.27059 -198.18925 0.00570 0.00000 0.00000 0.00000 + C 6.99209 1.06611 -0.53683 -0.02207 0.03387 0.00859 -159.30491 -1690.10047 -300.96016 0.00200 0.00000 0.00000 0.00000 + C -0.12011 1.09423 -0.56919 -0.00154 -0.01298 -0.00108 -179.44799 754.60880 -478.08208 0.01403 0.00000 0.00000 0.00000 + C 2.22876 0.14242 10.59941 0.05214 0.00064 -0.01935 634.30748 -598.08417 573.44267 0.00166 0.00000 0.00000 0.00000 + C 5.08543 0.15981 10.22517 -0.01231 -0.02077 0.02581 -539.11908 -148.91296 540.54928 0.00216 0.00000 0.00000 0.00000 + C 2.99650 1.37160 10.54789 -0.04387 0.00030 0.00298 1006.47627 -718.98843 -349.38072 -0.01282 0.00000 0.00000 0.00000 + C 4.38552 1.37278 10.34457 -0.00289 0.00451 0.00386 328.53548 155.93819 -698.77429 0.01707 0.00000 0.00000 0.00000 + C 6.27978 2.31749 -0.45753 -0.00641 0.00324 0.00567 -305.77070 578.47285 457.97235 -0.01508 0.00000 0.00000 0.00000 + C 0.57353 2.30988 -0.60381 0.02322 0.01104 0.00898 -866.85863 -819.80547 -693.71016 -0.01965 0.00000 0.00000 0.00000 + C 6.98481 3.57005 -0.50594 -0.01674 -0.02884 -0.01104 430.18110 -650.51556 125.30018 0.01081 0.00000 0.00000 0.00000 + C -0.13800 3.54490 -0.62970 0.01724 0.00014 0.01229 -191.90565 -527.59845 1459.51471 0.00379 0.00000 0.00000 0.00000 + C 2.26030 2.60613 10.64869 0.01029 -0.00495 -0.01708 295.97060 -184.38620 1149.99417 -0.00614 0.00000 0.00000 0.00000 + C 5.08807 2.59193 10.31546 -0.01911 0.02364 0.00484 -3.27207 228.87750 -1399.75319 -0.00131 0.00000 0.00000 0.00000 + C 2.96634 3.82951 10.52411 -0.01638 0.00888 0.00805 -182.36609 308.99379 -65.21573 0.01238 0.00000 0.00000 0.00000 + C 4.35712 3.85032 10.37600 0.03007 -0.01584 -0.01335 462.70956 831.53476 556.87456 -0.01057 0.00000 0.00000 0.00000 + C 1.99003 -0.14862 -0.42559 0.01041 0.00206 0.00085 -724.03303 -354.61483 745.21364 -0.02356 0.00000 0.00000 0.00000 + C 4.83672 -0.17366 -0.37572 0.01665 0.04874 0.00699 -583.33614 1165.12597 -84.80728 -0.00241 0.00000 0.00000 0.00000 + C 2.71060 1.12450 -0.28569 0.00949 -0.06638 -0.01569 -489.66937 279.78060 72.01307 0.00531 0.00000 0.00000 0.00000 + C 4.13515 1.07626 -0.23167 0.00475 0.01434 -0.01624 227.76863 171.23586 -84.93293 -0.01458 0.00000 0.00000 0.00000 + C 6.48079 0.14369 10.33952 0.05285 -0.00095 -0.00304 235.95370 184.09257 -450.89280 -0.00081 0.00000 0.00000 0.00000 + C 0.85361 0.12527 10.47802 -0.02690 0.02918 0.02565 11.87341 69.12661 534.12261 0.00772 0.00000 0.00000 0.00000 + C 7.23845 1.37835 10.48495 -0.02035 -0.01547 -0.02144 -97.84886 -479.40804 7.45659 -0.00319 0.00000 0.00000 0.00000 + C 0.14882 1.37945 10.56647 -0.01626 -0.00434 -0.00946 -60.44133 365.67231 257.88184 -0.01278 0.00000 0.00000 0.00000 + C 2.03645 2.30736 -0.46646 -0.05579 0.00691 0.00041 1032.35616 -439.30423 -259.61428 0.01962 0.00000 0.00000 0.00000 + C 4.84359 2.34266 -0.29551 0.02352 -0.04284 -0.01554 -209.79864 337.00385 233.60374 -0.00112 0.00000 0.00000 0.00000 + C 2.70602 3.50771 -0.43575 0.01960 0.05756 0.00408 -1249.21111 144.77578 -524.38484 -0.00289 0.00000 0.00000 0.00000 + C 4.15339 3.54816 -0.40541 -0.03622 -0.01631 0.01450 84.93681 362.03348 -440.13696 0.01765 0.00000 0.00000 0.00000 + C 6.48453 2.57861 10.33847 0.04795 0.02562 0.00837 971.94569 -592.42718 380.83548 0.00668 0.00000 0.00000 0.00000 + C 0.83009 2.63193 10.61190 0.01638 -0.03561 -0.00125 -435.26367 988.07943 -696.32441 0.00571 0.00000 0.00000 0.00000 + C 7.24282 3.83070 10.34811 -0.04011 -0.00481 0.00618 386.08894 -610.82209 1052.28728 -0.01565 0.00000 0.00000 0.00000 + C 0.13179 3.82943 10.48000 -0.01150 0.01003 -0.00109 -97.28413 398.24002 -797.95434 0.00988 0.00000 0.00000 0.00000 +32 +time= 624.000 (fs) Energy= -186.54581 (Hartree) Temperature= 467.699 (Given Temp.= 625.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.27148 -0.12595 -0.47059 -0.01458 -0.03071 0.00317 196.87817 931.57040 -601.09002 0.00108 0.00000 0.00000 0.00000 + C 0.56863 -0.15036 -0.54147 0.01575 0.00613 -0.00173 117.62872 -496.90077 -209.12169 0.00272 0.00000 0.00000 0.00000 + C 6.98965 1.05106 -0.53940 -0.01808 0.05913 0.00873 -244.84675 -1505.02506 -257.53137 0.00500 0.00000 0.00000 0.00000 + C -0.12192 1.10103 -0.57388 -0.00314 -0.03188 -0.00091 -180.70949 680.71236 -469.15057 0.01472 0.00000 0.00000 0.00000 + C 2.23705 0.13663 10.60420 0.04067 0.00682 -0.02045 829.26998 -578.86019 478.63175 0.00292 0.00000 0.00000 0.00000 + C 5.07969 0.15752 10.23148 0.00205 -0.01463 0.02320 -574.30345 -229.48381 630.79807 0.00466 0.00000 0.00000 0.00000 + C 3.00450 1.36463 10.54461 -0.05001 0.00703 0.00577 799.66279 -697.80232 -327.50266 -0.01237 0.00000 0.00000 0.00000 + C 4.38860 1.37448 10.33793 -0.00349 0.00496 0.00399 307.65348 169.98549 -663.57873 0.01991 0.00000 0.00000 0.00000 + C 6.27655 2.32324 -0.45285 -0.00295 -0.00865 0.00399 -323.38766 575.57080 468.39201 -0.01736 0.00000 0.00000 0.00000 + C 0.56605 2.30236 -0.61019 0.03429 0.01953 0.01182 -748.05593 -751.99713 -637.77067 -0.01941 0.00000 0.00000 0.00000 + C 6.98831 3.56255 -0.50517 -0.02471 -0.01759 -0.00928 349.98825 -750.00743 76.84146 0.00894 0.00000 0.00000 0.00000 + C -0.13916 3.53977 -0.61501 0.01949 0.00115 0.00720 -116.24620 -512.36416 1469.09536 0.00599 0.00000 0.00000 0.00000 + C 2.26360 2.60414 10.65917 0.00758 -0.00426 -0.02206 329.71398 -199.44314 1048.42184 -0.01216 0.00000 0.00000 0.00000 + C 5.08726 2.59512 10.30205 -0.00912 0.02318 0.00878 -81.09006 318.90323 -1341.08664 -0.00709 0.00000 0.00000 0.00000 + C 2.96390 3.83288 10.52381 -0.00821 0.00041 0.00985 -244.07895 336.58954 -30.54468 0.01544 0.00000 0.00000 0.00000 + C 4.36284 3.85775 10.38087 0.02132 -0.02464 -0.01451 572.47685 743.83390 486.97480 -0.00898 0.00000 0.00000 0.00000 + C 1.98341 -0.15198 -0.41831 0.01195 0.00602 -0.00205 -661.43089 -336.36186 727.98425 -0.02062 0.00000 0.00000 0.00000 + C 4.83173 -0.16035 -0.37626 0.02222 0.03549 0.00525 -499.23495 1331.45985 -53.92395 -0.00228 0.00000 0.00000 0.00000 + C 2.70623 1.12451 -0.28563 0.01704 -0.07031 -0.01445 -437.34644 1.34057 6.06825 0.00344 0.00000 0.00000 0.00000 + C 4.13755 1.07851 -0.23315 -0.00330 0.01740 -0.01519 240.80249 224.94316 -148.74236 -0.01170 0.00000 0.00000 0.00000 + C 6.48524 0.14544 10.33502 0.04445 -0.00854 -0.00087 444.86544 175.11013 -450.70657 -0.00568 0.00000 0.00000 0.00000 + C 0.85263 0.12714 10.48425 -0.02091 0.03161 0.02460 -98.09943 186.16949 623.88594 0.00371 0.00000 0.00000 0.00000 + C 7.23667 1.37305 10.48415 -0.01451 -0.01374 -0.02104 -178.09384 -529.15973 -80.15208 0.00174 0.00000 0.00000 0.00000 + C 0.14757 1.38283 10.56859 -0.01391 -0.00576 -0.00984 -125.02179 337.81618 212.18057 -0.01356 0.00000 0.00000 0.00000 + C 2.04421 2.30337 -0.46896 -0.06987 0.01027 -0.00169 776.21188 -398.91636 -250.69951 0.01951 0.00000 0.00000 0.00000 + C 4.84251 2.34419 -0.29388 0.02289 -0.03768 -0.01629 -108.04814 152.94418 163.78489 0.00050 0.00000 0.00000 0.00000 + C 2.69468 3.51147 -0.44068 0.03270 0.05307 0.00615 -1134.54358 375.43202 -493.16266 -0.00229 0.00000 0.00000 0.00000 + C 4.15274 3.55102 -0.40909 -0.03986 -0.01131 0.01526 -65.09154 285.46478 -368.73726 0.01175 0.00000 0.00000 0.00000 + C 6.49594 2.57389 10.34251 0.03194 0.02887 0.00633 1140.42942 -471.52586 404.39020 0.00605 0.00000 0.00000 0.00000 + C 0.82652 2.64009 10.60508 0.02301 -0.04348 0.00161 -356.35334 815.40947 -682.04872 0.00515 0.00000 0.00000 0.00000 + C 7.24494 3.82457 10.35859 -0.04211 0.00171 0.00227 211.83988 -613.47640 1048.27980 -0.01442 0.00000 0.00000 0.00000 + C 0.13037 3.83371 10.47220 -0.00868 0.01040 0.00207 -141.43889 428.06867 -780.17906 0.01468 0.00000 0.00000 0.00000 +32 +time= 625.000 (fs) Energy= -186.54218 (Hartree) Temperature= 423.468 (Given Temp.= 624.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.27281 -0.11814 -0.47631 -0.02054 -0.04876 0.00492 132.24492 781.78374 -572.32167 0.00185 0.00000 0.00000 0.00000 + C 0.57042 -0.15495 -0.54358 0.00845 0.01132 0.00043 178.81698 -458.83518 -210.66350 -0.00012 0.00000 0.00000 0.00000 + C 6.98652 1.03882 -0.54155 -0.01192 0.08043 0.00875 -312.17698 -1224.16944 -215.08335 0.00799 0.00000 0.00000 0.00000 + C -0.12380 1.10636 -0.57848 -0.00505 -0.04799 -0.00066 -188.74221 532.75339 -460.47503 0.01454 0.00000 0.00000 0.00000 + C 2.24679 0.13127 10.60802 0.02645 0.01324 -0.02095 973.40957 -535.82039 382.65866 0.00420 0.00000 0.00000 0.00000 + C 5.07418 0.15469 10.23857 0.01670 -0.00699 0.02027 -550.81260 -283.15565 708.91175 0.00672 0.00000 0.00000 0.00000 + C 3.01025 1.35812 10.54166 -0.05251 0.01327 0.00792 574.57798 -650.77108 -295.29649 -0.01133 0.00000 0.00000 0.00000 + C 4.39145 1.37633 10.33163 -0.00459 0.00504 0.00434 285.32001 185.76833 -629.81240 0.02161 0.00000 0.00000 0.00000 + C 6.27328 2.32850 -0.44813 -0.00030 -0.01919 0.00221 -326.91026 525.12837 472.38534 -0.01836 0.00000 0.00000 0.00000 + C 0.56017 2.29584 -0.61591 0.04286 0.02675 0.01445 -588.45183 -652.52024 -572.72781 -0.01794 0.00000 0.00000 0.00000 + C 6.99071 3.55453 -0.50480 -0.03010 -0.00639 -0.00761 239.96543 -802.05382 37.01462 0.00675 0.00000 0.00000 0.00000 + C -0.13950 3.53483 -0.60041 0.02042 0.00235 0.00234 -33.64750 -494.21582 1459.87054 0.00710 0.00000 0.00000 0.00000 + C 2.26712 2.60202 10.66848 0.00407 -0.00328 -0.02651 351.99025 -211.59007 930.89700 -0.01748 0.00000 0.00000 0.00000 + C 5.08610 2.59917 10.28935 0.00136 0.02116 0.01268 -116.13858 405.08130 -1269.94571 -0.01247 0.00000 0.00000 0.00000 + C 2.96119 3.83617 10.52391 0.00116 -0.00844 0.01108 -271.15545 329.41634 10.50617 0.01779 0.00000 0.00000 0.00000 + C 4.36929 3.86399 10.38502 0.01119 -0.03272 -0.01513 644.41703 623.73803 415.01717 -0.00677 0.00000 0.00000 0.00000 + C 1.97746 -0.15501 -0.41130 0.01377 0.00993 -0.00476 -595.27813 -302.95400 700.51017 -0.01644 0.00000 0.00000 0.00000 + C 4.82777 -0.14593 -0.37657 0.02609 0.01943 0.00349 -395.45361 1441.25176 -31.04047 -0.00210 0.00000 0.00000 0.00000 + C 2.70267 1.12166 -0.28616 0.02174 -0.06894 -0.01355 -356.32359 -285.57222 -53.02398 0.00109 0.00000 0.00000 0.00000 + C 4.13976 1.08141 -0.23522 -0.01054 0.01961 -0.01403 221.00483 290.00481 -206.77038 -0.00789 0.00000 0.00000 0.00000 + C 6.49138 0.14680 10.33059 0.03338 -0.01569 0.00120 614.55004 135.66448 -442.38296 -0.01002 0.00000 0.00000 0.00000 + C 0.85082 0.13024 10.49133 -0.01399 0.03201 0.02319 -180.84372 310.24810 707.90908 -0.00022 0.00000 0.00000 0.00000 + C 7.23435 1.36734 10.48251 -0.00765 -0.01084 -0.02026 -232.60341 -571.31806 -163.83501 0.00629 0.00000 0.00000 0.00000 + C 0.14579 1.38589 10.57025 -0.01142 -0.00694 -0.01002 -178.45998 305.43851 166.48899 -0.01345 0.00000 0.00000 0.00000 + C 2.04892 2.29991 -0.47147 -0.07782 0.01284 -0.00310 470.73308 -346.52696 -250.97945 0.01802 0.00000 0.00000 0.00000 + C 4.84239 2.34414 -0.29294 0.02021 -0.03024 -0.01684 -11.78035 -4.80733 93.05897 0.00159 0.00000 0.00000 0.00000 + C 2.68497 3.51729 -0.44523 0.04246 0.04436 0.00799 -971.26633 582.08021 -455.06249 -0.00136 0.00000 0.00000 0.00000 + C 4.15048 3.55334 -0.41206 -0.03990 -0.00554 0.01587 -225.99756 231.83244 -296.75376 0.00529 0.00000 0.00000 0.00000 + C 6.50835 2.57048 10.34671 0.01438 0.03060 0.00398 1240.77209 -341.32779 419.60994 0.00509 0.00000 0.00000 0.00000 + C 0.82399 2.64625 10.59851 0.02774 -0.04826 0.00411 -253.06883 616.57476 -657.50069 0.00424 0.00000 0.00000 0.00000 + C 7.24529 3.81866 10.36889 -0.04082 0.00816 -0.00134 34.44741 -590.37402 1030.00173 -0.01233 0.00000 0.00000 0.00000 + C 0.12864 3.83830 10.46469 -0.00545 0.00963 0.00536 -173.13871 459.24752 -751.16497 0.01812 0.00000 0.00000 0.00000 +32 +time= 626.000 (fs) Energy= -186.53833 (Hartree) Temperature= 378.171 (Given Temp.= 624.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.27326 -0.11250 -0.48169 -0.02544 -0.06247 0.00648 45.16346 563.59248 -538.25498 0.00243 0.00000 0.00000 0.00000 + C 0.57251 -0.15896 -0.54562 0.00080 0.01516 0.00242 208.99144 -401.40853 -203.75209 -0.00262 0.00000 0.00000 0.00000 + C 6.98299 1.03016 -0.54329 -0.00527 0.09590 0.00872 -353.20527 -865.80748 -174.06094 0.01049 0.00000 0.00000 0.00000 + C -0.12585 1.10960 -0.58300 -0.00654 -0.05981 -0.00039 -204.72559 323.76526 -451.92405 0.01361 0.00000 0.00000 0.00000 + C 2.25737 0.12659 10.61090 0.01086 0.01950 -0.02089 1057.72572 -468.68365 287.77962 0.00546 0.00000 0.00000 0.00000 + C 5.06949 0.15164 10.24631 0.03028 0.00147 0.01707 -469.16521 -304.77032 774.41627 0.00830 0.00000 0.00000 0.00000 + C 3.01371 1.35231 10.53910 -0.05153 0.01888 0.00931 346.10982 -580.70874 -255.72441 -0.00982 0.00000 0.00000 0.00000 + C 4.39405 1.37835 10.32567 -0.00602 0.00474 0.00495 259.62160 201.82975 -596.70402 0.02205 0.00000 0.00000 0.00000 + C 6.27008 2.33283 -0.44343 0.00179 -0.02813 0.00043 -320.14754 433.93980 469.90020 -0.01799 0.00000 0.00000 0.00000 + C 0.55618 2.29056 -0.62091 0.04851 0.03172 0.01686 -399.04569 -527.34216 -499.73495 -0.01550 0.00000 0.00000 0.00000 + C 6.99182 3.54645 -0.50475 -0.03262 0.00418 -0.00607 111.19599 -808.57536 5.04445 0.00453 0.00000 0.00000 0.00000 + C -0.13899 3.53011 -0.58607 0.01982 0.00374 -0.00225 50.59135 -472.55040 1433.82551 0.00730 0.00000 0.00000 0.00000 + C 2.27072 2.59982 10.67648 0.00011 -0.00220 -0.03030 360.03046 -219.83090 799.93547 -0.02187 0.00000 0.00000 0.00000 + C 5.08502 2.60399 10.27747 0.01122 0.01770 0.01634 -107.74158 481.64320 -1187.15869 -0.01714 0.00000 0.00000 0.00000 + C 2.95859 3.83904 10.52447 0.01082 -0.01712 0.01176 -259.76687 286.93728 55.51806 0.01938 0.00000 0.00000 0.00000 + C 4.37603 3.86874 10.38845 0.00076 -0.03949 -0.01534 674.43179 474.88156 343.12312 -0.00420 0.00000 0.00000 0.00000 + C 1.97222 -0.15756 -0.40466 0.01580 0.01368 -0.00725 -524.50918 -254.98935 663.99514 -0.01125 0.00000 0.00000 0.00000 + C 4.82498 -0.13108 -0.37673 0.02829 0.00193 0.00181 -279.24846 1485.47480 -16.02218 -0.00174 0.00000 0.00000 0.00000 + C 2.70008 1.11606 -0.28723 0.02338 -0.06214 -0.01307 -258.81799 -560.14081 -107.03627 -0.00163 0.00000 0.00000 0.00000 + C 4.14149 1.08504 -0.23781 -0.01661 0.02083 -0.01284 172.57139 363.03958 -258.98865 -0.00343 0.00000 0.00000 0.00000 + C 6.49874 0.14748 10.32633 0.02080 -0.02206 0.00319 735.89536 68.26520 -426.65459 -0.01352 0.00000 0.00000 0.00000 + C 0.84848 0.13457 10.49919 -0.00683 0.03032 0.02138 -233.53908 433.42511 785.39408 -0.00375 0.00000 0.00000 0.00000 + C 7.23176 1.36133 10.48008 -0.00038 -0.00672 -0.01919 -258.14234 -601.64113 -242.54159 0.01015 0.00000 0.00000 0.00000 + C 0.14358 1.38858 10.57147 -0.00881 -0.00790 -0.01003 -220.72439 269.64538 121.53468 -0.01251 0.00000 0.00000 0.00000 + C 2.05034 2.29705 -0.47405 -0.07973 0.01420 -0.00373 141.46203 -285.62522 -257.51371 0.01515 0.00000 0.00000 0.00000 + C 4.84310 2.34286 -0.29272 0.01567 -0.02112 -0.01717 71.05230 -128.16553 22.05445 0.00207 0.00000 0.00000 0.00000 + C 2.67722 3.52478 -0.44934 0.04881 0.03213 0.00961 -774.12133 749.06534 -411.29682 -0.00015 0.00000 0.00000 0.00000 + C 4.14665 3.55537 -0.41431 -0.03690 0.00023 0.01636 -383.40072 203.56172 -224.66462 -0.00125 0.00000 0.00000 0.00000 + C 6.52104 2.56840 10.35096 -0.00324 0.03056 0.00146 1269.25874 -208.00812 425.66434 0.00395 0.00000 0.00000 0.00000 + C 0.82266 2.65030 10.59226 0.03032 -0.04973 0.00616 -133.57554 404.43630 -624.66418 0.00306 0.00000 0.00000 0.00000 + C 7.24396 3.81324 10.37889 -0.03632 0.01436 -0.00466 -133.07811 -542.64405 999.43366 -0.00949 0.00000 0.00000 0.00000 + C 0.12673 3.84317 10.45758 -0.00184 0.00763 0.00873 -191.14654 487.38898 -710.92233 0.01995 0.00000 0.00000 0.00000 +32 +time= 627.000 (fs) Energy= -186.53529 (Hartree) Temperature= 338.771 (Given Temp.= 624.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.27266 -0.10954 -0.48669 -0.02804 -0.07021 0.00777 -59.85856 295.69886 -499.86028 0.00256 0.00000 0.00000 0.00000 + C 0.57459 -0.16227 -0.54751 -0.00668 0.01749 0.00420 207.65788 -330.53518 -189.33675 -0.00458 0.00000 0.00000 0.00000 + C 6.97932 1.02561 -0.54464 0.00024 0.10385 0.00875 -366.93486 -454.54721 -134.53489 0.01212 0.00000 0.00000 0.00000 + C -0.12812 1.11032 -0.58744 -0.00707 -0.06627 -0.00010 -226.95921 72.05130 -443.50519 0.01209 0.00000 0.00000 0.00000 + C 2.26815 0.12280 10.61286 -0.00483 0.02508 -0.02021 1078.76992 -378.57826 196.03378 0.00659 0.00000 0.00000 0.00000 + C 5.06614 0.14872 10.25458 0.04160 0.00986 0.01374 -334.98861 -292.03643 827.11943 0.00932 0.00000 0.00000 0.00000 + C 3.01498 1.34741 10.53698 -0.04737 0.02381 0.00995 127.78079 -490.67302 -212.01110 -0.00794 0.00000 0.00000 0.00000 + C 4.39634 1.38052 10.32003 -0.00755 0.00406 0.00581 229.26687 216.75377 -563.25446 0.02122 0.00000 0.00000 0.00000 + C 6.26702 2.33593 -0.43881 0.00349 -0.03514 -0.00133 -305.75003 309.33631 461.30520 -0.01626 0.00000 0.00000 0.00000 + C 0.55426 2.28670 -0.62511 0.05100 0.03369 0.01905 -191.87993 -385.98868 -419.73629 -0.01240 0.00000 0.00000 0.00000 + C 6.99158 3.53871 -0.50495 -0.03243 0.01371 -0.00468 -24.62762 -773.61871 -19.88731 0.00251 0.00000 0.00000 0.00000 + C -0.13769 3.52564 -0.57214 0.01773 0.00527 -0.00660 130.53557 -446.81791 1392.96632 0.00678 0.00000 0.00000 0.00000 + C 2.27424 2.59758 10.68307 -0.00402 -0.00110 -0.03336 352.53766 -223.96497 658.40595 -0.02513 0.00000 0.00000 0.00000 + C 5.08443 2.60942 10.26653 0.01958 0.01283 0.01967 -59.49951 543.39285 -1094.10009 -0.02085 0.00000 0.00000 0.00000 + C 2.95650 3.84115 10.52549 0.01985 -0.02493 0.01195 -209.76802 210.60097 102.38561 0.02018 0.00000 0.00000 0.00000 + C 4.38266 3.87177 10.39118 -0.00896 -0.04426 -0.01519 662.64784 302.91691 272.85798 -0.00148 0.00000 0.00000 0.00000 + C 1.96773 -0.15949 -0.39847 0.01792 0.01697 -0.00951 -448.33065 -193.40413 619.71077 -0.00541 0.00000 0.00000 0.00000 + C 4.82341 -0.11647 -0.37681 0.02888 -0.01562 0.00029 -157.40131 1460.57418 -8.26345 -0.00111 0.00000 0.00000 0.00000 + C 2.69850 1.10804 -0.28881 0.02210 -0.05046 -0.01303 -157.51424 -801.84719 -158.09529 -0.00454 0.00000 0.00000 0.00000 + C 4.14250 1.08944 -0.24087 -0.02118 0.02072 -0.01171 100.86191 440.20169 -305.76700 0.00130 0.00000 0.00000 0.00000 + C 6.50679 0.14725 10.32228 0.00760 -0.02712 0.00508 804.71430 -23.42760 -404.15778 -0.01594 0.00000 0.00000 0.00000 + C 0.84592 0.14005 10.50774 -0.00008 0.02657 0.01914 -256.29521 547.84902 855.46806 -0.00663 0.00000 0.00000 0.00000 + C 7.22923 1.35517 10.47693 0.00668 -0.00146 -0.01792 -253.97103 -615.83154 -315.63381 0.01304 0.00000 0.00000 0.00000 + C 0.14106 1.39090 10.57225 -0.00622 -0.00850 -0.00986 -251.87528 231.37608 77.84378 -0.01081 0.00000 0.00000 0.00000 + C 2.04846 2.29484 -0.47672 -0.07622 0.01417 -0.00357 -187.64762 -221.26938 -267.04230 0.01113 0.00000 0.00000 0.00000 + C 4.84444 2.34074 -0.29321 0.00963 -0.01104 -0.01726 133.54205 -211.68835 -48.60582 0.00195 0.00000 0.00000 0.00000 + C 2.67165 3.53342 -0.45297 0.05181 0.01746 0.01098 -557.43858 863.89489 -362.90283 0.00128 0.00000 0.00000 0.00000 + C 4.14139 3.55737 -0.41584 -0.03136 0.00539 0.01666 -525.80617 200.00639 -152.79815 -0.00743 0.00000 0.00000 0.00000 + C 6.53332 2.56761 10.35519 -0.01982 0.02854 -0.00112 1227.97190 -78.46966 422.25617 0.00274 0.00000 0.00000 0.00000 + C 0.82259 2.65222 10.58641 0.03076 -0.04800 0.00779 -6.63212 192.18698 -585.66104 0.00165 0.00000 0.00000 0.00000 + C 7.24117 3.80852 10.38847 -0.02901 0.02006 -0.00768 -278.65873 -471.95259 958.32318 -0.00605 0.00000 0.00000 0.00000 + C 0.12479 3.84825 10.45099 0.00192 0.00447 0.01222 -194.44939 507.81064 -659.52237 0.02007 0.00000 0.00000 0.00000 +32 +time= 628.000 (fs) Energy= -186.53378 (Hartree) Temperature= 310.704 (Given Temp.= 623.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.27092 -0.10952 -0.49127 -0.02754 -0.07093 0.00870 -173.49051 2.51888 -458.32342 0.00207 0.00000 0.00000 0.00000 + C 0.57635 -0.16479 -0.54919 -0.01353 0.01839 0.00583 176.27840 -252.48092 -168.44767 -0.00591 0.00000 0.00000 0.00000 + C 6.97573 1.02541 -0.54560 0.00345 0.10330 0.00884 -358.82272 -20.49837 -96.07008 0.01261 0.00000 0.00000 0.00000 + C -0.13064 1.10831 -0.59179 -0.00625 -0.06688 0.00019 -251.50085 -200.68468 -435.29533 0.01015 0.00000 0.00000 0.00000 + C 2.27853 0.12011 10.61396 -0.01938 0.02922 -0.01904 1038.05361 -268.52018 109.49626 0.00743 0.00000 0.00000 0.00000 + C 5.06455 0.14626 10.26326 0.04968 0.01717 0.01039 -158.16632 -245.96879 867.33733 0.00967 0.00000 0.00000 0.00000 + C 3.01430 1.34357 10.53531 -0.04061 0.02791 0.00993 -68.62676 -383.64105 -167.14431 -0.00575 0.00000 0.00000 0.00000 + C 4.39828 1.38281 10.31475 -0.00884 0.00313 0.00689 193.92173 229.18216 -528.52646 0.01923 0.00000 0.00000 0.00000 + C 6.26416 2.33752 -0.43434 0.00497 -0.03996 -0.00310 -285.53568 159.47205 446.89213 -0.01328 0.00000 0.00000 0.00000 + C 0.55447 2.28430 -0.62845 0.05008 0.03232 0.02098 20.67326 -240.53541 -333.59646 -0.00888 0.00000 0.00000 0.00000 + C 6.99001 3.53169 -0.50533 -0.02992 0.02175 -0.00339 -156.94042 -702.45033 -38.64185 0.00080 0.00000 0.00000 0.00000 + C -0.13568 3.52147 -0.55876 0.01423 0.00693 -0.01070 200.62019 -416.54169 1338.90345 0.00577 0.00000 0.00000 0.00000 + C 2.27754 2.59534 10.68816 -0.00805 -0.00007 -0.03567 329.23562 -224.10135 509.05579 -0.02711 0.00000 0.00000 0.00000 + C 5.08465 2.61528 10.25661 0.02600 0.00675 0.02258 21.83091 585.39960 -992.33294 -0.02338 0.00000 0.00000 0.00000 + C 2.95525 3.84219 10.52699 0.02737 -0.03102 0.01173 -124.39599 104.45549 149.33766 0.02018 0.00000 0.00000 0.00000 + C 4.38879 3.87293 10.39323 -0.01705 -0.04632 -0.01485 613.10896 115.81671 205.39015 0.00117 0.00000 0.00000 0.00000 + C 1.96407 -0.16070 -0.39278 0.01987 0.01945 -0.01153 -366.26057 -120.15428 568.73626 0.00067 0.00000 0.00000 0.00000 + C 4.82305 -0.10279 -0.37688 0.02778 -0.03180 -0.00099 -36.09583 1368.26892 -6.89302 -0.00012 0.00000 0.00000 0.00000 + C 2.69786 1.09811 -0.29089 0.01846 -0.03506 -0.01331 -63.98335 -992.85239 -208.36773 -0.00742 0.00000 0.00000 0.00000 + C 4.14262 1.09461 -0.24435 -0.02398 0.01908 -0.01067 12.20494 516.49322 -347.77411 0.00590 0.00000 0.00000 0.00000 + C 6.51499 0.14591 10.31853 -0.00517 -0.03046 0.00699 820.22593 -134.01290 -375.48845 -0.01712 0.00000 0.00000 0.00000 + C 0.84340 0.14651 10.51691 0.00584 0.02095 0.01646 -251.65160 646.00476 917.23473 -0.00871 0.00000 0.00000 0.00000 + C 7.22701 1.34907 10.47310 0.01294 0.00467 -0.01653 -221.67446 -609.85668 -382.86363 0.01480 0.00000 0.00000 0.00000 + C 0.13834 1.39282 10.57261 -0.00360 -0.00869 -0.00956 -272.43471 192.11397 35.96554 -0.00844 0.00000 0.00000 0.00000 + C 2.04350 2.29325 -0.47948 -0.06805 0.01295 -0.00283 -496.07598 -158.93634 -276.48353 0.00639 0.00000 0.00000 0.00000 + C 4.84614 2.33822 -0.29439 0.00254 -0.00077 -0.01712 170.37388 -252.76502 -118.32780 0.00133 0.00000 0.00000 0.00000 + C 2.66831 3.54260 -0.45608 0.05158 0.00174 0.01209 -334.47976 918.62010 -310.88082 0.00278 0.00000 0.00000 0.00000 + C 4.13495 3.55956 -0.41665 -0.02383 0.00951 0.01678 -643.97863 218.18578 -81.62282 -0.01285 0.00000 0.00000 0.00000 + C 6.54455 2.56801 10.35928 -0.03444 0.02465 -0.00363 1122.98152 39.90522 409.47377 0.00156 0.00000 0.00000 0.00000 + C 0.82378 2.65214 10.58098 0.02918 -0.04342 0.00894 119.43537 -8.04896 -542.36892 0.00011 0.00000 0.00000 0.00000 + C 7.23725 3.80471 10.39755 -0.01943 0.02501 -0.01035 -392.01483 -380.65846 908.29751 -0.00216 0.00000 0.00000 0.00000 + C 0.12296 3.85342 10.44502 0.00575 0.00050 0.01572 -182.81537 516.27095 -596.67124 0.01852 0.00000 0.00000 0.00000 +32 +time= 629.000 (fs) Energy= -186.53401 (Hartree) Temperature= 296.479 (Given Temp.= 623.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26809 -0.11240 -0.49542 -0.02386 -0.06479 0.00932 -283.55694 -288.38391 -415.06125 0.00096 0.00000 0.00000 0.00000 + C 0.57753 -0.16652 -0.55061 -0.01924 0.01785 0.00728 117.89027 -172.89263 -141.74232 -0.00652 0.00000 0.00000 0.00000 + C 6.97235 1.02944 -0.54618 0.00411 0.09432 0.00894 -338.76382 403.43039 -58.20729 0.01191 0.00000 0.00000 0.00000 + C -0.13337 1.10360 -0.59606 -0.00418 -0.06174 0.00055 -272.99998 -471.62041 -427.32253 0.00793 0.00000 0.00000 0.00000 + C 2.28795 0.11867 10.61425 -0.03180 0.03121 -0.01746 941.48715 -144.27899 29.65921 0.00781 0.00000 0.00000 0.00000 + C 5.06504 0.14454 10.27221 0.05393 0.02245 0.00716 48.12558 -171.52297 895.67314 0.00928 0.00000 0.00000 0.00000 + C 3.01196 1.34094 10.53407 -0.03196 0.03096 0.00928 -234.01971 -262.89338 -123.64182 -0.00329 0.00000 0.00000 0.00000 + C 4.39983 1.38519 10.30983 -0.00961 0.00197 0.00810 154.49027 238.22089 -491.53149 0.01628 0.00000 0.00000 0.00000 + C 6.26156 2.33745 -0.43008 0.00623 -0.04225 -0.00475 -260.45600 -7.02588 426.85630 -0.00928 0.00000 0.00000 0.00000 + C 0.55672 2.28326 -0.63087 0.04568 0.02787 0.02256 225.66731 -104.05324 -242.05482 -0.00517 0.00000 0.00000 0.00000 + C 6.98724 3.52567 -0.50585 -0.02556 0.02797 -0.00214 -277.05237 -601.66519 -51.86977 -0.00058 0.00000 0.00000 0.00000 + C -0.13312 3.51766 -0.54603 0.00960 0.00866 -0.01451 255.66285 -381.25923 1272.99979 0.00443 0.00000 0.00000 0.00000 + C 2.28044 2.59314 10.69170 -0.01166 0.00093 -0.03722 290.79434 -220.67865 354.42070 -0.02774 0.00000 0.00000 0.00000 + C 5.08593 2.62131 10.24778 0.03021 -0.00024 0.02507 128.08950 603.44456 -883.35428 -0.02462 0.00000 0.00000 0.00000 + C 2.95515 3.84195 10.52894 0.03271 -0.03465 0.01120 -10.12141 -24.48302 195.01961 0.01936 0.00000 0.00000 0.00000 + C 4.39412 3.87217 10.39464 -0.02288 -0.04514 -0.01437 533.08036 -76.01741 141.12357 0.00363 0.00000 0.00000 0.00000 + C 1.96128 -0.16108 -0.38766 0.02143 0.02068 -0.01333 -278.75290 -38.42879 512.13025 0.00652 0.00000 0.00000 0.00000 + C 4.82383 -0.09064 -0.37699 0.02492 -0.04548 -0.00192 78.40300 1215.30456 -10.82078 0.00117 0.00000 0.00000 0.00000 + C 2.69799 1.08691 -0.29349 0.01319 -0.01731 -0.01374 12.76533 -1120.25698 -259.47632 -0.01003 0.00000 0.00000 0.00000 + C 4.14176 1.10047 -0.24821 -0.02488 0.01568 -0.00991 -86.32413 586.21466 -385.77826 0.00995 0.00000 0.00000 0.00000 + C 6.52285 0.14334 10.31512 -0.01674 -0.03151 0.00883 785.47770 -256.68793 -340.62221 -0.01705 0.00000 0.00000 0.00000 + C 0.84117 0.15372 10.52661 0.01072 0.01375 0.01336 -223.57067 721.24728 969.63749 -0.00993 0.00000 0.00000 0.00000 + C 7.22536 1.34326 10.46866 0.01782 0.01122 -0.01515 -164.95777 -580.64209 -444.28783 0.01536 0.00000 0.00000 0.00000 + C 0.13551 1.39435 10.57257 -0.00105 -0.00838 -0.00913 -282.70164 153.32809 -3.80097 -0.00550 0.00000 0.00000 0.00000 + C 2.03583 2.29221 -0.48232 -0.05613 0.01094 -0.00159 -766.94944 -103.20723 -283.51341 0.00145 0.00000 0.00000 0.00000 + C 4.84792 2.33570 -0.29626 -0.00506 0.00897 -0.01675 177.96301 -251.74381 -186.53646 0.00033 0.00000 0.00000 0.00000 + C 2.66713 3.55171 -0.45864 0.04833 -0.01360 0.01298 -117.47203 910.61138 -256.16309 0.00411 0.00000 0.00000 0.00000 + C 4.12764 3.56209 -0.41677 -0.01481 0.01235 0.01666 -731.08144 253.57689 -11.43289 -0.01719 0.00000 0.00000 0.00000 + C 6.55418 2.56942 10.36316 -0.04636 0.01914 -0.00601 963.24085 140.33057 387.85726 0.00045 0.00000 0.00000 0.00000 + C 0.82616 2.65028 10.57601 0.02588 -0.03664 0.00972 237.12484 -185.95542 -496.72331 -0.00152 0.00000 0.00000 0.00000 + C 7.23260 3.80199 10.40606 -0.00845 0.02877 -0.01272 -465.23722 -271.81375 850.90555 0.00197 0.00000 0.00000 0.00000 + C 0.12139 3.85851 10.43980 0.00946 -0.00391 0.01920 -156.24488 509.80166 -522.34178 0.01551 0.00000 0.00000 0.00000 +32 +time= 630.000 (fs) Energy= -186.53559 (Hartree) Temperature= 294.970 (Given Temp.= 623.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.26431 -0.11791 -0.49914 -0.01755 -0.05295 0.00973 -377.72856 -550.58747 -371.16826 -0.00057 0.00000 0.00000 0.00000 + C 0.57790 -0.16750 -0.55171 -0.02328 0.01596 0.00860 37.30750 -97.28777 -109.88948 -0.00642 0.00000 0.00000 0.00000 + C 6.96917 1.03730 -0.54639 0.00282 0.07802 0.00895 -317.34642 785.37984 -20.66146 0.01020 0.00000 0.00000 0.00000 + C -0.13623 1.09641 -0.60026 -0.00123 -0.05164 0.00101 -286.50980 -718.86211 -419.26541 0.00557 0.00000 0.00000 0.00000 + C 2.29593 0.11853 10.61383 -0.04136 0.03068 -0.01560 798.24893 -14.16462 -42.37508 0.00758 0.00000 0.00000 0.00000 + C 5.06772 0.14377 10.28134 0.05400 0.02513 0.00410 268.97738 -77.01808 913.12886 0.00812 0.00000 0.00000 0.00000 + C 3.00834 1.33962 10.53323 -0.02219 0.03283 0.00814 -362.13999 -132.22748 -83.78774 -0.00061 0.00000 0.00000 0.00000 + C 4.40096 1.38763 10.30532 -0.00961 0.00063 0.00942 112.94476 243.11143 -451.60953 0.01260 0.00000 0.00000 0.00000 + C 6.25925 2.33565 -0.42606 0.00718 -0.04160 -0.00628 -231.38657 -180.46751 401.67682 -0.00459 0.00000 0.00000 0.00000 + C 0.56082 2.28337 -0.63233 0.03796 0.02100 0.02373 410.21998 11.80407 -146.07704 -0.00140 0.00000 0.00000 0.00000 + C 6.98345 3.52088 -0.50645 -0.01997 0.03200 -0.00089 -378.29583 -478.73681 -59.89213 -0.00175 0.00000 0.00000 0.00000 + C -0.13021 3.51425 -0.53406 0.00424 0.01034 -0.01803 291.67626 -340.59666 1196.38007 0.00282 0.00000 0.00000 0.00000 + C 2.28283 2.59100 10.69367 -0.01464 0.00188 -0.03803 239.01269 -213.88534 196.88281 -0.02698 0.00000 0.00000 0.00000 + C 5.08843 2.62725 10.24009 0.03215 -0.00780 0.02710 250.43458 594.36943 -768.47235 -0.02450 0.00000 0.00000 0.00000 + C 2.95639 3.84029 10.53132 0.03536 -0.03523 0.01039 124.33653 -166.46325 238.46160 0.01777 0.00000 0.00000 0.00000 + C 4.39844 3.86956 10.39545 -0.02605 -0.04053 -0.01376 431.97042 -260.38534 80.29026 0.00578 0.00000 0.00000 0.00000 + C 1.95941 -0.16061 -0.38315 0.02235 0.02032 -0.01497 -187.00594 47.00601 450.57840 0.01167 0.00000 0.00000 0.00000 + C 4.82563 -0.08052 -0.37717 0.02022 -0.05582 -0.00250 179.70973 1012.21474 -18.51018 0.00263 0.00000 0.00000 0.00000 + C 2.69866 1.07514 -0.29661 0.00709 0.00123 -0.01421 66.76390 -1176.33485 -312.36892 -0.01208 0.00000 0.00000 0.00000 + C 4.13988 1.10690 -0.25242 -0.02374 0.01055 -0.00935 -187.33501 642.75198 -421.24235 0.01313 0.00000 0.00000 0.00000 + C 6.52991 0.13952 10.31213 -0.02640 -0.02986 0.01064 706.21210 -382.65990 -299.73895 -0.01579 0.00000 0.00000 0.00000 + C 0.83940 0.16140 10.53673 0.01450 0.00540 0.00992 -176.55354 768.01637 1011.55939 -0.01030 0.00000 0.00000 0.00000 + C 7.22446 1.33799 10.46365 0.02096 0.01761 -0.01378 -89.57609 -526.78706 -500.48362 0.01473 0.00000 0.00000 0.00000 + C 0.13268 1.39552 10.57216 0.00146 -0.00758 -0.00861 -283.20805 116.84041 -41.18076 -0.00214 0.00000 0.00000 0.00000 + C 2.02596 2.29165 -0.48518 -0.04116 0.00859 -0.00003 -987.17229 -56.88577 -286.15525 -0.00315 0.00000 0.00000 0.00000 + C 4.84947 2.33358 -0.29879 -0.01262 0.01746 -0.01616 154.80944 -211.54314 -252.76717 -0.00092 0.00000 0.00000 0.00000 + C 2.66796 3.56013 -0.46064 0.04215 -0.02724 0.01365 82.58398 842.54765 -199.36733 0.00507 0.00000 0.00000 0.00000 + C 4.11982 3.56510 -0.41619 -0.00469 0.01377 0.01629 -782.10634 300.89128 57.21001 -0.02022 0.00000 0.00000 0.00000 + C 6.56178 2.57159 10.36674 -0.05512 0.01255 -0.00813 759.94140 217.05370 358.04054 -0.00057 0.00000 0.00000 0.00000 + C 0.82956 2.64694 10.57151 0.02116 -0.02824 0.01013 340.22102 -333.95021 -450.08474 -0.00317 0.00000 0.00000 0.00000 + C 7.22766 3.80049 10.41394 0.00306 0.03092 -0.01475 -493.69731 -150.02340 787.32283 0.00614 0.00000 0.00000 0.00000 + C 0.12024 3.86338 10.43543 0.01289 -0.00840 0.02257 -115.30885 486.87986 -436.43383 0.01134 0.00000 0.00000 0.00000 +32 +time= 631.000 (fs) Energy= -186.53776 (Hartree) Temperature= 301.867 (Given Temp.= 622.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25985 -0.12553 -0.50241 -0.00975 -0.03729 0.00999 -446.01496 -762.69338 -327.23574 -0.00223 0.00000 0.00000 0.00000 + C 0.57731 -0.16780 -0.55244 -0.02528 0.01288 0.00983 -58.80529 -30.61559 -73.29618 -0.00564 0.00000 0.00000 0.00000 + C 6.96615 1.04828 -0.54622 0.00076 0.05627 0.00874 -302.44682 1098.20391 16.45061 0.00784 0.00000 0.00000 0.00000 + C -0.13912 1.08717 -0.60436 0.00190 -0.03770 0.00159 -288.59284 -923.83682 -410.70266 0.00315 0.00000 0.00000 0.00000 + C 2.30213 0.11965 10.61277 -0.04761 0.02752 -0.01357 619.90249 112.17223 -106.01086 0.00664 0.00000 0.00000 0.00000 + C 5.07261 0.14404 10.29055 0.04996 0.02496 0.00126 488.32969 27.13079 920.67127 0.00630 0.00000 0.00000 0.00000 + C 3.00384 1.33966 10.53274 -0.01199 0.03326 0.00663 -449.66385 4.17202 -49.36220 0.00221 0.00000 0.00000 0.00000 + C 4.40168 1.39006 10.30124 -0.00870 -0.00082 0.01075 72.25106 243.21676 -408.11756 0.00843 0.00000 0.00000 0.00000 + C 6.25725 2.33215 -0.42234 0.00754 -0.03767 -0.00767 -199.47065 -349.71647 371.78270 0.00039 0.00000 0.00000 0.00000 + C 0.56645 2.28436 -0.63280 0.02723 0.01276 0.02433 562.12110 98.05838 -46.88503 0.00229 0.00000 0.00000 0.00000 + C 6.97889 3.51746 -0.50708 -0.01358 0.03366 0.00038 -456.50860 -342.16889 -62.83891 -0.00285 0.00000 0.00000 0.00000 + C -0.12715 3.51131 -0.52296 -0.00150 0.01186 -0.02118 306.12044 -294.56191 1109.96087 0.00097 0.00000 0.00000 0.00000 + C 2.28460 2.58896 10.69406 -0.01677 0.00291 -0.03813 176.33820 -203.93890 38.53987 -0.02487 0.00000 0.00000 0.00000 + C 5.09223 2.63282 10.23360 0.03185 -0.01549 0.02861 380.09754 556.15370 -648.98976 -0.02306 0.00000 0.00000 0.00000 + C 2.95908 3.83719 10.53411 0.03516 -0.03256 0.00936 268.50953 -309.65444 278.85023 0.01548 0.00000 0.00000 0.00000 + C 4.40164 3.86532 10.39567 -0.02646 -0.03287 -0.01303 320.36585 -424.38977 22.96299 0.00755 0.00000 0.00000 0.00000 + C 1.95848 -0.15931 -0.37931 0.02246 0.01815 -0.01650 -93.14763 130.09242 384.42873 0.01574 0.00000 0.00000 0.00000 + C 4.82824 -0.07279 -0.37746 0.01375 -0.06230 -0.00269 261.01221 772.16104 -28.51480 0.00405 0.00000 0.00000 0.00000 + C 2.69961 1.06355 -0.30028 0.00087 0.01925 -0.01457 95.24179 -1159.13958 -367.50425 -0.01334 0.00000 0.00000 0.00000 + C 4.13705 1.11369 -0.25697 -0.02071 0.00395 -0.00907 -283.05949 679.52432 -455.25505 0.01520 0.00000 0.00000 0.00000 + C 6.53581 0.13450 10.30960 -0.03363 -0.02524 0.01240 590.35290 -501.53085 -252.79487 -0.01343 0.00000 0.00000 0.00000 + C 0.83825 0.16923 10.54715 0.01715 -0.00361 0.00628 -115.08483 782.29152 1042.03780 -0.00993 0.00000 0.00000 0.00000 + C 7.22444 1.33351 10.45813 0.02207 0.02321 -0.01252 -2.44345 -448.92161 -551.90058 0.01302 0.00000 0.00000 0.00000 + C 0.12994 1.39637 10.57140 0.00392 -0.00633 -0.00805 -274.25383 84.47949 -76.06576 0.00149 0.00000 0.00000 0.00000 + C 2.01449 2.29144 -0.48801 -0.02391 0.00634 0.00173 -1146.28520 -20.95490 -283.22769 -0.00698 0.00000 0.00000 0.00000 + C 4.85048 2.33221 -0.30195 -0.01953 0.02420 -0.01533 101.30721 -137.54777 -316.52763 -0.00228 0.00000 0.00000 0.00000 + C 2.67051 3.56735 -0.46205 0.03340 -0.03820 0.01416 255.10324 721.80760 -141.08007 0.00548 0.00000 0.00000 0.00000 + C 4.11188 3.56864 -0.41496 0.00603 0.01382 0.01564 -793.33072 354.42586 123.71003 -0.02181 0.00000 0.00000 0.00000 + C 6.56703 2.57425 10.36995 -0.06034 0.00564 -0.00999 525.37949 266.43405 320.97973 -0.00152 0.00000 0.00000 0.00000 + C 0.83380 2.64247 10.56748 0.01539 -0.01902 0.01026 423.76775 -446.67433 -403.68155 -0.00481 0.00000 0.00000 0.00000 + C 7.22290 3.80028 10.42112 0.01424 0.03099 -0.01636 -476.01934 -21.30286 718.61731 0.01009 0.00000 0.00000 0.00000 + C 0.11963 3.86786 10.43204 0.01594 -0.01255 0.02570 -61.07297 447.32401 -339.00101 0.00641 0.00000 0.00000 0.00000 +32 +time= 632.000 (fs) Energy= -186.53956 (Hartree) Temperature= 311.174 (Given Temp.= 622.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25502 -0.13464 -0.50524 -0.00162 -0.01982 0.01018 -482.91545 -910.76954 -283.58621 -0.00371 0.00000 0.00000 0.00000 + C 0.57569 -0.16758 -0.55276 -0.02503 0.00873 0.01096 -162.51561 22.65337 -32.15330 -0.00429 0.00000 0.00000 0.00000 + C 6.96318 1.06150 -0.54570 -0.00082 0.03107 0.00818 -297.08629 1322.01965 52.47099 0.00525 0.00000 0.00000 0.00000 + C -0.14190 1.07645 -0.60837 0.00453 -0.02119 0.00237 -278.66856 -1072.40734 -401.05276 0.00075 0.00000 0.00000 0.00000 + C 2.30632 0.12190 10.61116 -0.05036 0.02214 -0.01141 419.28287 224.73427 -160.99802 0.00500 0.00000 0.00000 0.00000 + C 5.07951 0.14534 10.29974 0.04216 0.02220 -0.00139 690.60690 129.76760 919.31230 0.00397 0.00000 0.00000 0.00000 + C 2.99888 1.34107 10.53252 -0.00207 0.03209 0.00485 -495.77306 141.17075 -21.57778 0.00504 0.00000 0.00000 0.00000 + C 4.40204 1.39244 10.29763 -0.00684 -0.00237 0.01209 35.92459 238.07206 -360.72668 0.00397 0.00000 0.00000 0.00000 + C 6.25558 2.32713 -0.41897 0.00697 -0.03027 -0.00883 -166.93079 -502.34996 337.60815 0.00528 0.00000 0.00000 0.00000 + C 0.57315 2.28585 -0.63226 0.01399 0.00417 0.02436 670.24631 149.90769 53.82263 0.00578 0.00000 0.00000 0.00000 + C 6.97380 3.51545 -0.50769 -0.00689 0.03281 0.00167 -509.12873 -201.02632 -60.68675 -0.00399 0.00000 0.00000 0.00000 + C -0.12417 3.50887 -0.51281 -0.00730 0.01308 -0.02393 297.71359 -243.56681 1014.77058 -0.00113 0.00000 0.00000 0.00000 + C 2.28566 2.58705 10.69287 -0.01789 0.00405 -0.03755 105.98222 -190.45031 -118.67230 -0.02154 0.00000 0.00000 0.00000 + C 5.09732 2.63770 10.22834 0.02936 -0.02279 0.02965 508.55079 488.29255 -526.26989 -0.02037 0.00000 0.00000 0.00000 + C 2.96319 3.83277 10.53726 0.03217 -0.02690 0.00815 411.42189 -441.54312 315.49390 0.01262 0.00000 0.00000 0.00000 + C 4.40373 3.85975 10.39537 -0.02426 -0.02280 -0.01215 209.04673 -556.71772 -30.75454 0.00887 0.00000 0.00000 0.00000 + C 1.95848 -0.15727 -0.37617 0.02161 0.01416 -0.01794 0.05829 203.90210 313.80556 0.01847 0.00000 0.00000 0.00000 + C 4.83140 -0.06770 -0.37785 0.00589 -0.06486 -0.00255 315.77608 509.89354 -39.24817 0.00523 0.00000 0.00000 0.00000 + C 2.70059 1.05284 -0.30453 -0.00491 0.03566 -0.01473 98.14160 -1071.41712 -424.71163 -0.01363 0.00000 0.00000 0.00000 + C 4.13339 1.12060 -0.26186 -0.01601 -0.00365 -0.00896 -366.31171 690.88303 -489.17280 0.01606 0.00000 0.00000 0.00000 + C 6.54029 0.12848 10.30760 -0.03797 -0.01776 0.01405 447.55817 -601.87017 -199.73195 -0.01014 0.00000 0.00000 0.00000 + C 0.83781 0.17684 10.55775 0.01872 -0.01274 0.00253 -43.57611 761.74294 1060.47901 -0.00895 0.00000 0.00000 0.00000 + C 7.22532 1.33000 10.45214 0.02109 0.02750 -0.01134 88.49519 -350.03885 -599.33867 0.01038 0.00000 0.00000 0.00000 + C 0.12738 1.39694 10.57031 0.00633 -0.00476 -0.00748 -256.10961 57.77618 -108.55306 0.00521 0.00000 0.00000 0.00000 + C 2.00213 2.29149 -0.49075 -0.00495 0.00442 0.00359 -1236.41386 5.32767 -273.91485 -0.00975 0.00000 0.00000 0.00000 + C 4.85068 2.33184 -0.30572 -0.02522 0.02883 -0.01424 20.15281 -36.83529 -377.24754 -0.00368 0.00000 0.00000 0.00000 + C 2.67442 3.57294 -0.46286 0.02258 -0.04580 0.01449 390.87154 559.18979 -81.57919 0.00526 0.00000 0.00000 0.00000 + C 4.10426 3.57273 -0.41308 0.01688 0.01259 0.01476 -762.70333 408.79502 187.38668 -0.02192 0.00000 0.00000 0.00000 + C 6.56976 2.57713 10.37272 -0.06173 -0.00081 -0.01155 273.01918 287.74744 277.60029 -0.00237 0.00000 0.00000 0.00000 + C 0.83864 2.63725 10.56389 0.00887 -0.00956 0.01013 484.11836 -521.77971 -358.36236 -0.00638 0.00000 0.00000 0.00000 + C 7.21876 3.80134 10.42758 0.02424 0.02866 -0.01762 -413.88716 106.50801 646.12039 0.01356 0.00000 0.00000 0.00000 + C 0.11968 3.87178 10.42974 0.01842 -0.01618 0.02846 5.05316 392.38860 -230.53204 0.00113 0.00000 0.00000 0.00000 +32 +time= 633.000 (fs) Energy= -186.54016 (Hartree) Temperature= 316.876 (Given Temp.= 622.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.25015 -0.14453 -0.50765 0.00585 -0.00230 0.01031 -487.51883 -988.62875 -240.23201 -0.00482 0.00000 0.00000 0.00000 + C 0.57304 -0.16699 -0.55263 -0.02244 0.00379 0.01198 -265.06182 58.60524 13.36330 -0.00244 0.00000 0.00000 0.00000 + C 6.96019 1.07594 -0.54484 -0.00103 0.00443 0.00723 -299.17618 1444.55833 86.13967 0.00283 0.00000 0.00000 0.00000 + C -0.14449 1.06489 -0.61227 0.00610 -0.00346 0.00332 -258.78402 -1155.20964 -389.39376 -0.00157 0.00000 0.00000 0.00000 + C 2.30842 0.12505 10.60909 -0.04980 0.01530 -0.00916 209.71906 315.14570 -207.23480 0.00275 0.00000 0.00000 0.00000 + C 5.08813 0.14755 10.30884 0.03112 0.01743 -0.00389 861.58097 220.80605 909.78328 0.00137 0.00000 0.00000 0.00000 + C 2.99386 1.34380 10.53251 0.00700 0.02916 0.00293 -502.18861 272.95407 -1.32598 0.00771 0.00000 0.00000 0.00000 + C 4.40211 1.39471 10.29454 -0.00412 -0.00395 0.01339 7.55291 227.27000 -309.12701 -0.00057 0.00000 0.00000 0.00000 + C 6.25421 2.32088 -0.41597 0.00515 -0.01959 -0.00976 -137.43690 -625.05614 299.87990 0.00974 0.00000 0.00000 0.00000 + C 0.58040 2.28752 -0.63071 -0.00111 -0.00376 0.02378 725.07809 166.47465 154.24613 0.00891 0.00000 0.00000 0.00000 + C 6.96844 3.51480 -0.50822 -0.00020 0.02957 0.00298 -535.37927 -64.78083 -53.36366 -0.00520 0.00000 0.00000 0.00000 + C -0.12151 3.50699 -0.50370 -0.01275 0.01386 -0.02617 266.33764 -188.54885 911.84711 -0.00348 0.00000 0.00000 0.00000 + C 2.28597 2.58533 10.69014 -0.01795 0.00536 -0.03637 31.71144 -172.91640 -272.93131 -0.01717 0.00000 0.00000 0.00000 + C 5.10359 2.64162 10.22432 0.02468 -0.02920 0.03022 627.50623 392.19842 -401.52388 -0.01659 0.00000 0.00000 0.00000 + C 2.96862 3.82727 10.54074 0.02667 -0.01884 0.00673 542.39493 -550.63133 347.93575 0.00935 0.00000 0.00000 0.00000 + C 4.40482 3.85327 10.39456 -0.01978 -0.01144 -0.01107 108.05558 -648.37362 -80.60937 0.00966 0.00000 0.00000 0.00000 + C 1.95937 -0.15466 -0.37378 0.01978 0.00862 -0.01930 89.22978 261.44724 238.58010 0.01974 0.00000 0.00000 0.00000 + C 4.83478 -0.06529 -0.37834 -0.00287 -0.06373 -0.00217 338.72967 240.11047 -49.42908 0.00604 0.00000 0.00000 0.00000 + C 2.70137 1.04364 -0.30937 -0.00986 0.04972 -0.01467 77.45936 -919.66464 -483.49811 -0.01293 0.00000 0.00000 0.00000 + C 4.12908 1.12733 -0.26710 -0.01012 -0.01159 -0.00900 -430.77205 672.89049 -523.86882 0.01574 0.00000 0.00000 0.00000 + C 6.54318 0.12176 10.30619 -0.03918 -0.00777 0.01550 288.99684 -672.55197 -140.77396 -0.00611 0.00000 0.00000 0.00000 + C 0.83815 0.18390 10.56842 0.01926 -0.02142 -0.00125 33.83011 705.92249 1066.50638 -0.00751 0.00000 0.00000 0.00000 + C 7.22707 1.32765 10.44570 0.01814 0.03016 -0.01025 175.12639 -235.08433 -643.41447 0.00702 0.00000 0.00000 0.00000 + C 0.12509 1.39732 10.56892 0.00868 -0.00306 -0.00692 -228.90156 37.88549 -138.80909 0.00881 0.00000 0.00000 0.00000 + C 1.98962 2.29173 -0.49333 0.01490 0.00296 0.00551 -1251.52419 23.55991 -257.79099 -0.01129 0.00000 0.00000 0.00000 + C 4.84984 2.33266 -0.31007 -0.02932 0.03108 -0.01302 -83.98463 82.28655 -434.21159 -0.00506 0.00000 0.00000 0.00000 + C 2.67924 3.57662 -0.46307 0.01034 -0.04982 0.01471 482.37112 367.86823 -21.29027 0.00439 0.00000 0.00000 0.00000 + C 4.09736 3.57732 -0.41061 0.02725 0.01023 0.01363 -689.76892 458.99929 247.63415 -0.02062 0.00000 0.00000 0.00000 + C 6.56994 2.57996 10.37501 -0.05915 -0.00614 -0.01271 17.19078 283.17053 228.92423 -0.00313 0.00000 0.00000 0.00000 + C 0.84382 2.63166 10.56075 0.00201 -0.00042 0.00980 518.66193 -558.97359 -314.87411 -0.00781 0.00000 0.00000 0.00000 + C 7.21564 3.80359 10.43329 0.03245 0.02388 -0.01850 -312.08085 224.28966 570.82743 0.01628 0.00000 0.00000 0.00000 + C 0.12049 3.87502 10.42862 0.02025 -0.01903 0.03077 81.04499 323.97727 -111.96515 -0.00408 0.00000 0.00000 0.00000 +32 +time= 634.000 (fs) Energy= -186.53911 (Hartree) Temperature= 314.712 (Given Temp.= 621.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.24552 -0.15450 -0.50962 0.01199 0.01398 0.01043 -462.67411 -996.79244 -197.10897 -0.00549 0.00000 0.00000 0.00000 + C 0.56946 -0.16625 -0.55200 -0.01775 -0.00160 0.01282 -357.41047 74.19690 63.02425 -0.00024 0.00000 0.00000 0.00000 + C 6.95716 1.09055 -0.54368 0.00056 -0.02200 0.00590 -303.03899 1460.90446 116.09402 0.00086 0.00000 0.00000 0.00000 + C -0.14682 1.05321 -0.61602 0.00645 0.01429 0.00443 -233.21864 -1167.93366 -374.96809 -0.00373 0.00000 0.00000 0.00000 + C 2.30846 0.12883 10.60664 -0.04612 0.00788 -0.00683 3.69423 377.93146 -244.63221 0.00008 0.00000 0.00000 0.00000 + C 5.09802 0.15048 10.31777 0.01761 0.01144 -0.00615 989.00918 292.51241 892.64815 -0.00121 0.00000 0.00000 0.00000 + C 2.98913 1.34773 10.53262 0.01475 0.02449 0.00092 -472.56890 393.05327 10.95650 0.01001 0.00000 0.00000 0.00000 + C 4.40202 1.39682 10.29201 -0.00077 -0.00555 0.01462 -9.47027 210.62974 -253.21495 -0.00500 0.00000 0.00000 0.00000 + C 6.25305 2.31383 -0.41337 0.00194 -0.00614 -0.01038 -115.96465 -705.14127 259.32297 0.01354 0.00000 0.00000 0.00000 + C 0.58759 2.28903 -0.62819 -0.01719 -0.01040 0.02266 719.50064 150.69563 252.47587 0.01154 0.00000 0.00000 0.00000 + C 6.96309 3.51538 -0.50863 0.00623 0.02426 0.00425 -535.48271 57.46067 -40.78114 -0.00644 0.00000 0.00000 0.00000 + C -0.11937 3.50568 -0.49567 -0.01764 0.01406 -0.02795 213.30018 -131.02294 802.66572 -0.00602 0.00000 0.00000 0.00000 + C 2.28555 2.58382 10.68591 -0.01684 0.00686 -0.03457 -42.49988 -150.55252 -422.62656 -0.01199 0.00000 0.00000 0.00000 + C 5.11088 2.64433 10.22157 0.01784 -0.03424 0.03033 728.61995 271.00100 -275.93535 -0.01190 0.00000 0.00000 0.00000 + C 2.97514 3.82099 10.54450 0.01915 -0.00923 0.00512 651.87074 -627.72508 375.45972 0.00586 0.00000 0.00000 0.00000 + C 4.40508 3.84632 10.39330 -0.01351 0.00003 -0.00979 26.17508 -694.76585 -126.06385 0.00985 0.00000 0.00000 0.00000 + C 1.96108 -0.15169 -0.37220 0.01696 0.00196 -0.02052 170.82859 296.69718 158.68251 0.01958 0.00000 0.00000 0.00000 + C 4.83805 -0.06553 -0.37892 -0.01174 -0.05930 -0.00163 326.41598 -23.53342 -58.16097 0.00644 0.00000 0.00000 0.00000 + C 2.70173 1.03651 -0.31480 -0.01369 0.06081 -0.01439 36.63681 -712.98932 -543.24944 -0.01132 0.00000 0.00000 0.00000 + C 4.12436 1.13357 -0.27270 -0.00362 -0.01914 -0.00911 -472.00765 624.08791 -560.17525 0.01440 0.00000 0.00000 0.00000 + C 6.54445 0.11472 10.30543 -0.03721 0.00396 0.01670 126.74246 -703.73173 -76.37042 -0.00152 0.00000 0.00000 0.00000 + C 0.83929 0.19007 10.57902 0.01870 -0.02905 -0.00491 113.35904 616.47143 1060.07719 -0.00576 0.00000 0.00000 0.00000 + C 7.22957 1.32655 10.43886 0.01357 0.03114 -0.00913 249.85710 -110.15155 -684.71533 0.00318 0.00000 0.00000 0.00000 + C 0.12316 1.39757 10.56725 0.01101 -0.00145 -0.00637 -192.70158 25.18264 -167.04119 0.01204 0.00000 0.00000 0.00000 + C 1.97773 2.29208 -0.49567 0.03461 0.00189 0.00729 -1188.26236 35.73910 -234.50243 -0.01159 0.00000 0.00000 0.00000 + C 4.84779 2.33477 -0.31494 -0.03145 0.03089 -0.01162 -205.01852 210.58021 -487.21889 -0.00640 0.00000 0.00000 0.00000 + C 2.68448 3.57824 -0.46268 -0.00234 -0.05032 0.01476 524.44374 161.53352 39.69844 0.00296 0.00000 0.00000 0.00000 + C 4.09160 3.58233 -0.40757 0.03641 0.00680 0.01229 -576.22139 500.65155 303.80293 -0.01809 0.00000 0.00000 0.00000 + C 6.56766 2.58253 10.37678 -0.05260 -0.00989 -0.01345 -227.20787 257.43229 176.30585 -0.00370 0.00000 0.00000 0.00000 + C 0.84909 2.62606 10.55801 -0.00491 0.00794 0.00931 526.26996 -559.97628 -273.76012 -0.00903 0.00000 0.00000 0.00000 + C 7.21386 3.80681 10.43823 0.03833 0.01686 -0.01905 -177.59283 322.65625 493.81300 0.01799 0.00000 0.00000 0.00000 + C 0.12214 3.87747 10.42877 0.02129 -0.02113 0.03253 164.61716 244.89841 15.49805 -0.00888 0.00000 0.00000 0.00000 +32 +time= 635.000 (fs) Energy= -186.53653 (Hartree) Temperature= 303.448 (Given Temp.= 621.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.24138 -0.16390 -0.51116 0.01646 0.02822 0.01055 -413.79317 -940.54814 -154.09210 -0.00579 0.00000 0.00000 0.00000 + C 0.56515 -0.16557 -0.55084 -0.01138 -0.00701 0.01347 -431.43723 67.69007 116.37540 0.00218 0.00000 0.00000 0.00000 + C 6.95414 1.10427 -0.54227 0.00368 -0.04671 0.00427 -301.20269 1372.22113 140.89489 -0.00050 0.00000 0.00000 0.00000 + C -0.14889 1.04211 -0.61959 0.00564 0.03099 0.00573 -206.92308 -1110.71587 -357.04138 -0.00561 0.00000 0.00000 0.00000 + C 2.30659 0.13294 10.60391 -0.03974 0.00078 -0.00447 -187.13142 411.12495 -273.08621 -0.00280 0.00000 0.00000 0.00000 + C 5.10865 0.15388 10.32646 0.00247 0.00485 -0.00827 1063.48587 340.30243 868.83784 -0.00349 0.00000 0.00000 0.00000 + C 2.98501 1.35268 10.53277 0.02087 0.01825 -0.00104 -412.31021 494.99439 14.98133 0.01174 0.00000 0.00000 0.00000 + C 4.40189 1.39870 10.29008 0.00290 -0.00714 0.01579 -12.69394 187.99883 -192.92930 -0.00917 0.00000 0.00000 0.00000 + C 6.25197 2.30651 -0.41120 -0.00255 0.00910 -0.01070 -108.13911 -731.68964 217.00072 0.01649 0.00000 0.00000 0.00000 + C 0.59409 2.29010 -0.62472 -0.03295 -0.01531 0.02113 649.50974 107.89422 346.85617 0.01342 0.00000 0.00000 0.00000 + C 6.95798 3.51696 -0.50886 0.01207 0.01745 0.00546 -510.55710 157.94237 -23.07031 -0.00755 0.00000 0.00000 0.00000 + C -0.11797 3.50495 -0.48879 -0.02170 0.01352 -0.02915 140.66010 -73.06352 688.49809 -0.00853 0.00000 0.00000 0.00000 + C 2.28443 2.58260 10.68025 -0.01461 0.00859 -0.03229 -112.25920 -122.40945 -566.17624 -0.00631 0.00000 0.00000 0.00000 + C 5.11891 2.64563 10.22006 0.00891 -0.03749 0.02994 803.59773 129.73204 -150.67565 -0.00655 0.00000 0.00000 0.00000 + C 2.98246 3.81432 10.54847 0.01022 0.00101 0.00330 732.16965 -666.92364 397.43433 0.00233 0.00000 0.00000 0.00000 + C 4.40478 3.83936 10.39163 -0.00602 0.01058 -0.00833 -29.69218 -695.79333 -166.60208 0.00937 0.00000 0.00000 0.00000 + C 1.96350 -0.14864 -0.37146 0.01328 -0.00515 -0.02154 241.26144 305.25008 74.20437 0.01814 0.00000 0.00000 0.00000 + C 4.84083 -0.06822 -0.37957 -0.01985 -0.05217 -0.00104 278.36901 -268.97567 -64.78990 0.00645 0.00000 0.00000 0.00000 + C 2.70153 1.03189 -0.32083 -0.01624 0.06846 -0.01389 -19.93442 -462.51022 -603.48359 -0.00900 0.00000 0.00000 0.00000 + C 4.11949 1.13903 -0.27869 0.00289 -0.02561 -0.00922 -487.73825 545.86868 -598.56536 0.01223 0.00000 0.00000 0.00000 + C 6.54418 0.10783 10.30536 -0.03213 0.01639 0.01755 -27.02734 -688.50058 -7.20412 0.00336 0.00000 0.00000 0.00000 + C 0.84120 0.19504 10.58943 0.01709 -0.03521 -0.00843 190.91998 497.25769 1041.66609 -0.00382 0.00000 0.00000 0.00000 + C 7.23264 1.32674 10.43162 0.00783 0.03048 -0.00795 306.40777 18.50801 -723.42205 -0.00090 0.00000 0.00000 0.00000 + C 0.12168 1.39777 10.56532 0.01322 -0.00013 -0.00585 -147.47329 19.20816 -193.46472 0.01466 0.00000 0.00000 0.00000 + C 1.96726 2.29252 -0.49772 0.05275 0.00125 0.00893 -1046.96290 43.60100 -204.52649 -0.01080 0.00000 0.00000 0.00000 + C 4.84444 2.33816 -0.32030 -0.03145 0.02832 -0.01007 -335.46978 338.72348 -535.89381 -0.00767 0.00000 0.00000 0.00000 + C 2.68964 3.57777 -0.46167 -0.01433 -0.04772 0.01471 515.61054 -46.45528 101.03290 0.00108 0.00000 0.00000 0.00000 + C 4.08733 3.58762 -0.40402 0.04342 0.00244 0.01076 -426.50845 529.57899 355.34402 -0.01454 0.00000 0.00000 0.00000 + C 6.56321 2.58470 10.37799 -0.04226 -0.01194 -0.01374 -445.24479 216.92377 121.11649 -0.00399 0.00000 0.00000 0.00000 + C 0.85415 2.62078 10.55565 -0.01157 0.01516 0.00873 506.81223 -528.02413 -235.50387 -0.00992 0.00000 0.00000 0.00000 + C 7.21367 3.81074 10.44239 0.04162 0.00825 -0.01932 -19.28179 392.92736 415.97693 0.01849 0.00000 0.00000 0.00000 + C 0.12467 3.87905 10.43027 0.02146 -0.02242 0.03367 252.97630 157.86181 150.30761 -0.01299 0.00000 0.00000 0.00000 +32 +time= 636.000 (fs) Energy= -186.53306 (Hartree) Temperature= 285.535 (Given Temp.= 621.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23791 -0.17218 -0.51227 0.01921 0.03994 0.01065 -347.53204 -828.02272 -110.93988 -0.00582 0.00000 0.00000 0.00000 + C 0.56034 -0.16518 -0.54911 -0.00387 -0.01189 0.01383 -480.62151 38.93188 172.90748 0.00462 0.00000 0.00000 0.00000 + C 6.95127 1.11612 -0.54067 0.00761 -0.06824 0.00246 -287.34909 1185.06335 159.43410 -0.00123 0.00000 0.00000 0.00000 + C -0.15074 1.03223 -0.62294 0.00402 0.04563 0.00717 -184.51680 -987.47758 -334.80949 -0.00709 0.00000 0.00000 0.00000 + C 2.30306 0.13710 10.60098 -0.03110 -0.00534 -0.00211 -352.71260 416.28224 -292.70988 -0.00563 0.00000 0.00000 0.00000 + C 5.11944 0.15750 10.33484 -0.01339 -0.00166 -0.01019 1078.68651 361.98802 838.79515 -0.00522 0.00000 0.00000 0.00000 + C 2.98173 1.35841 10.53288 0.02518 0.01076 -0.00293 -327.75093 572.94904 10.91920 0.01274 0.00000 0.00000 0.00000 + C 4.40188 1.40029 10.28879 0.00657 -0.00866 0.01682 -0.72680 159.27677 -128.23077 -0.01293 0.00000 0.00000 0.00000 + C 6.25077 2.29953 -0.40947 -0.00786 0.02463 -0.01085 -119.21371 -697.41271 173.83130 0.01842 0.00000 0.00000 0.00000 + C 0.59925 2.29055 -0.62036 -0.04681 -0.01838 0.01934 516.00245 44.95445 436.22527 0.01433 0.00000 0.00000 0.00000 + C 6.95335 3.51927 -0.50886 0.01709 0.00978 0.00655 -462.92105 230.98035 -0.39822 -0.00834 0.00000 0.00000 0.00000 + C -0.11745 3.50477 -0.48307 -0.02470 0.01217 -0.02982 51.40968 -17.39722 571.09777 -0.01072 0.00000 0.00000 0.00000 + C 2.28269 2.58172 10.67323 -0.01133 0.01039 -0.02955 -173.34091 -87.41020 -702.46888 -0.00044 0.00000 0.00000 0.00000 + C 5.12736 2.64538 10.21979 -0.00193 -0.03865 0.02912 844.29111 -25.02844 -27.12730 -0.00082 0.00000 0.00000 0.00000 + C 2.99024 3.80766 10.55260 0.00051 0.01103 0.00132 777.95520 -665.84837 413.15154 -0.00108 0.00000 0.00000 0.00000 + C 4.40423 3.83281 10.38962 0.00207 0.01941 -0.00672 -54.78714 -655.22487 -201.73465 0.00820 0.00000 0.00000 0.00000 + C 1.96647 -0.14578 -0.37160 0.00892 -0.01200 -0.02227 297.42782 285.32619 -14.54111 0.01564 0.00000 0.00000 0.00000 + C 4.84281 -0.07308 -0.38027 -0.02641 -0.04282 -0.00048 197.39453 -486.46517 -69.23943 0.00614 0.00000 0.00000 0.00000 + C 2.70066 1.03008 -0.32747 -0.01746 0.07233 -0.01323 -87.34429 -180.98886 -663.71690 -0.00618 0.00000 0.00000 0.00000 + C 4.11471 1.14345 -0.28508 0.00879 -0.03054 -0.00931 -478.04329 442.27197 -639.41468 0.00942 0.00000 0.00000 0.00000 + C 6.54257 0.10160 10.30601 -0.02419 0.02829 0.01806 -160.30428 -623.82675 65.67401 0.00824 0.00000 0.00000 0.00000 + C 0.84382 0.19858 10.59955 0.01441 -0.03944 -0.01172 262.63417 353.65698 1011.79679 -0.00182 0.00000 0.00000 0.00000 + C 7.23604 1.32819 10.42403 0.00148 0.02848 -0.00661 340.28957 144.91385 -759.57989 -0.00495 0.00000 0.00000 0.00000 + C 0.12075 1.39795 10.56313 0.01525 0.00071 -0.00534 -93.37096 18.76020 -218.44238 0.01645 0.00000 0.00000 0.00000 + C 1.95893 2.29301 -0.49940 0.06760 0.00094 0.01020 -833.25010 48.98934 -168.32395 -0.00917 0.00000 0.00000 0.00000 + C 4.83977 2.34273 -0.32610 -0.02927 0.02361 -0.00844 -467.35264 457.67606 -579.98480 -0.00874 0.00000 0.00000 0.00000 + C 2.69423 3.57533 -0.46004 -0.02458 -0.04247 0.01453 458.62189 -244.43983 162.65401 -0.00104 0.00000 0.00000 0.00000 + C 4.08485 3.59305 -0.40000 0.04746 -0.00268 0.00905 -248.56319 542.14574 401.77434 -0.01024 0.00000 0.00000 0.00000 + C 6.55699 2.58639 10.37864 -0.02851 -0.01232 -0.01360 -622.45489 168.44413 64.91170 -0.00385 0.00000 0.00000 0.00000 + C 0.85877 2.61611 10.55365 -0.01763 0.02099 0.00808 461.23131 -467.69748 -200.26597 -0.01038 0.00000 0.00000 0.00000 + C 7.21520 3.81503 10.44577 0.04219 -0.00097 -0.01933 153.10055 428.93385 338.03529 0.01768 0.00000 0.00000 0.00000 + C 0.12810 3.87970 10.43318 0.02073 -0.02296 0.03414 343.11146 65.69578 290.72021 -0.01620 0.00000 0.00000 0.00000 +32 +time= 637.000 (fs) Energy= -186.52982 (Hartree) Temperature= 266.833 (Given Temp.= 620.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23520 -0.17887 -0.51294 0.02035 0.04884 0.01071 -270.55790 -668.79441 -67.47626 -0.00567 0.00000 0.00000 0.00000 + C 0.55534 -0.16528 -0.54679 0.00411 -0.01566 0.01382 -500.49352 -10.13245 231.85154 0.00685 0.00000 0.00000 0.00000 + C 6.94869 1.12524 -0.53896 0.01118 -0.08515 0.00073 -258.03994 911.16776 171.05821 -0.00148 0.00000 0.00000 0.00000 + C -0.15243 1.02417 -0.62601 0.00219 0.05739 0.00876 -169.28198 -805.90086 -307.54782 -0.00804 0.00000 0.00000 0.00000 + C 2.29821 0.14108 10.59795 -0.02068 -0.01008 0.00021 -484.59982 397.41804 -303.64022 -0.00817 0.00000 0.00000 0.00000 + C 5.12976 0.16108 10.34288 -0.02903 -0.00771 -0.01190 1031.62978 357.97554 803.29443 -0.00621 0.00000 0.00000 0.00000 + C 2.97948 1.36463 10.53287 0.02760 0.00251 -0.00472 -225.83186 622.15512 -1.00577 0.01293 0.00000 0.00000 0.00000 + C 4.40215 1.40154 10.28820 0.00981 -0.01011 0.01777 26.51912 124.58784 -59.26420 -0.01614 0.00000 0.00000 0.00000 + C 6.24925 2.29353 -0.40816 -0.01310 0.03872 -0.01091 -152.79204 -600.71948 130.34278 0.01917 0.00000 0.00000 0.00000 + C 0.60251 2.29024 -0.61516 -0.05716 -0.01962 0.01750 325.76155 -30.97887 520.09655 0.01403 0.00000 0.00000 0.00000 + C 6.94940 3.52200 -0.50859 0.02089 0.00202 0.00742 -395.65053 273.40234 26.94572 -0.00857 0.00000 0.00000 0.00000 + C -0.11796 3.50510 -0.47855 -0.02651 0.01001 -0.02994 -50.73047 32.99091 451.98991 -0.01226 0.00000 0.00000 0.00000 + C 2.28048 2.58127 10.66492 -0.00714 0.01213 -0.02646 -221.73775 -45.00033 -830.55541 0.00529 0.00000 0.00000 0.00000 + C 5.13579 2.64352 10.22072 -0.01428 -0.03762 0.02786 842.94952 -185.68936 93.69224 0.00498 0.00000 0.00000 0.00000 + C 2.99810 3.80141 10.55682 -0.00927 0.02018 -0.00083 786.24000 -625.36901 422.06333 -0.00424 0.00000 0.00000 0.00000 + C 4.40377 3.82701 10.38731 0.01006 0.02607 -0.00498 -46.62843 -579.85259 -231.07141 0.00638 0.00000 0.00000 0.00000 + C 1.96984 -0.14341 -0.37267 0.00414 -0.01790 -0.02265 336.79784 237.75956 -106.95920 0.01236 0.00000 0.00000 0.00000 + C 4.84370 -0.07976 -0.38098 -0.03070 -0.03170 -0.00005 89.31392 -668.08473 -71.62886 0.00559 0.00000 0.00000 0.00000 + C 2.69906 1.03125 -0.33471 -0.01734 0.07217 -0.01240 -160.52406 117.79725 -723.73880 -0.00306 0.00000 0.00000 0.00000 + C 4.11025 1.14664 -0.29191 0.01361 -0.03360 -0.00928 -445.34336 319.01802 -682.95999 0.00613 0.00000 0.00000 0.00000 + C 6.53995 0.09648 10.30743 -0.01393 0.03852 0.01818 -262.01363 -511.33466 141.32763 0.01277 0.00000 0.00000 0.00000 + C 0.84707 0.20050 10.60926 0.01072 -0.04156 -0.01474 324.53766 192.74135 971.32645 0.00014 0.00000 0.00000 0.00000 + C 7.23953 1.33083 10.41610 -0.00480 0.02541 -0.00504 349.12284 264.25451 -792.88429 -0.00870 0.00000 0.00000 0.00000 + C 0.12044 1.39817 10.56071 0.01690 0.00091 -0.00488 -30.79907 21.83093 -242.18277 0.01725 0.00000 0.00000 0.00000 + C 1.95334 2.29354 -0.50067 0.07728 0.00097 0.01105 -559.24629 53.27479 -127.16648 -0.00698 0.00000 0.00000 0.00000 + C 4.83384 2.34833 -0.33229 -0.02502 0.01700 -0.00678 -592.55217 559.29571 -619.48155 -0.00945 0.00000 0.00000 0.00000 + C 2.69783 3.57110 -0.45780 -0.03199 -0.03507 0.01426 360.22694 -422.65717 224.42555 -0.00317 0.00000 0.00000 0.00000 + C 4.08431 3.59840 -0.39557 0.04777 -0.00844 0.00721 -53.52801 535.30485 442.68641 -0.00545 0.00000 0.00000 0.00000 + C 6.54953 2.58757 10.37873 -0.01202 -0.01137 -0.01308 -745.72822 118.63718 9.11497 -0.00318 0.00000 0.00000 0.00000 + C 0.86268 2.61226 10.55197 -0.02273 0.02525 0.00740 391.68167 -384.28557 -168.17420 -0.01032 0.00000 0.00000 0.00000 + C 7.21850 3.81932 10.44838 0.04004 -0.00971 -0.01915 329.44884 428.30233 260.62325 0.01558 0.00000 0.00000 0.00000 + C 0.13242 3.87941 10.43753 0.01902 -0.02286 0.03393 431.84936 -29.11454 434.89822 -0.01835 0.00000 0.00000 0.00000 +32 +time= 638.000 (fs) Energy= -186.52801 (Hartree) Temperature= 255.150 (Given Temp.= 620.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23331 -0.18360 -0.51318 0.02015 0.05478 0.01079 -188.99081 -473.28209 -23.56968 -0.00543 0.00000 0.00000 0.00000 + C 0.55045 -0.16604 -0.54387 0.01185 -0.01771 0.01339 -489.08571 -75.34717 292.05989 0.00863 0.00000 0.00000 0.00000 + C 6.94655 1.13091 -0.53720 0.01325 -0.09597 -0.00076 -214.49506 567.45754 176.14812 -0.00147 0.00000 0.00000 0.00000 + C -0.15405 1.01841 -0.62876 0.00068 0.06544 0.01045 -162.09200 -576.40564 -274.49452 -0.00833 0.00000 0.00000 0.00000 + C 2.29245 0.14468 10.59489 -0.00901 -0.01334 0.00241 -576.06493 360.01187 -306.06213 -0.01022 0.00000 0.00000 0.00000 + C 5.13898 0.16438 10.35051 -0.04334 -0.01306 -0.01342 922.62901 329.99677 763.06949 -0.00642 0.00000 0.00000 0.00000 + C 2.97834 1.37103 10.53266 0.02814 -0.00585 -0.00638 -113.64665 639.65161 -20.53074 0.01227 0.00000 0.00000 0.00000 + C 4.40283 1.40238 10.28834 0.01224 -0.01150 0.01862 67.63057 83.94866 14.08073 -0.01865 0.00000 0.00000 0.00000 + C 6.24716 2.28906 -0.40730 -0.01725 0.04951 -0.01107 -208.98185 -446.51429 86.57813 0.01861 0.00000 0.00000 0.00000 + C 0.60342 2.28912 -0.60917 -0.06253 -0.01920 0.01570 91.77534 -112.90168 598.89178 0.01244 0.00000 0.00000 0.00000 + C 6.94626 3.52485 -0.50801 0.02316 -0.00508 0.00809 -313.26458 284.89823 58.22775 -0.00807 0.00000 0.00000 0.00000 + C -0.11957 3.50585 -0.47523 -0.02704 0.00713 -0.02949 -161.53561 75.00912 332.76225 -0.01283 0.00000 0.00000 0.00000 + C 2.27794 2.58132 10.65542 -0.00228 0.01370 -0.02308 -253.93482 4.94120 -949.88284 0.01055 0.00000 0.00000 0.00000 + C 5.14372 2.64008 10.22283 -0.02730 -0.03444 0.02622 793.12030 -344.19497 210.73724 0.01052 0.00000 0.00000 0.00000 + C 3.00567 3.79592 10.56106 -0.01844 0.02805 -0.00311 756.59628 -548.53738 423.51943 -0.00704 0.00000 0.00000 0.00000 + C 4.40371 3.82223 10.38476 0.01718 0.03042 -0.00311 -5.33773 -478.00642 -254.26737 0.00401 0.00000 0.00000 0.00000 + C 1.97342 -0.14175 -0.37469 -0.00079 -0.02221 -0.02264 357.84119 166.04705 -202.21010 0.00855 0.00000 0.00000 0.00000 + C 4.84333 -0.08784 -0.38171 -0.03219 -0.01920 0.00020 -37.30211 -807.46762 -72.50548 0.00490 0.00000 0.00000 0.00000 + C 2.69671 1.03545 -0.34254 -0.01578 0.06779 -0.01141 -234.43092 419.20250 -783.38899 0.00020 0.00000 0.00000 0.00000 + C 4.10631 1.14847 -0.29920 0.01694 -0.03474 -0.00918 -393.79037 182.91947 -729.17091 0.00247 0.00000 0.00000 0.00000 + C 6.53672 0.09291 10.30961 -0.00201 0.04611 0.01794 -322.89337 -356.97573 218.66908 0.01658 0.00000 0.00000 0.00000 + C 0.85079 0.20073 10.61848 0.00616 -0.04142 -0.01749 372.78854 22.13947 921.15979 0.00196 0.00000 0.00000 0.00000 + C 7.24286 1.33456 10.40787 -0.01041 0.02154 -0.00319 333.11811 372.91547 -822.69194 -0.01190 0.00000 0.00000 0.00000 + C 0.12083 1.39843 10.55806 0.01799 0.00045 -0.00443 39.13527 25.88572 -265.07395 0.01694 0.00000 0.00000 0.00000 + C 1.95090 2.29412 -0.50150 0.08024 0.00134 0.01132 -244.24189 57.90217 -82.55152 -0.00452 0.00000 0.00000 0.00000 + C 4.82681 2.35469 -0.33884 -0.01888 0.00887 -0.00505 -703.29617 636.33484 -654.58865 -0.00963 0.00000 0.00000 0.00000 + C 2.70014 3.56537 -0.45493 -0.03592 -0.02599 0.01383 231.28543 -573.28158 286.38992 -0.00511 0.00000 0.00000 0.00000 + C 4.08576 3.60346 -0.39079 0.04386 -0.01472 0.00524 144.51016 506.30468 477.81299 -0.00040 0.00000 0.00000 0.00000 + C 6.54149 2.58830 10.37828 0.00615 -0.00942 -0.01226 -804.16717 72.71364 -45.03866 -0.00191 0.00000 0.00000 0.00000 + C 0.86570 2.60943 10.55058 -0.02651 0.02775 0.00673 301.60526 -283.66191 -139.20468 -0.00967 0.00000 0.00000 0.00000 + C 7.22349 3.82324 10.45022 0.03534 -0.01695 -0.01880 499.67461 392.77409 184.09767 0.01231 0.00000 0.00000 0.00000 + C 0.13758 3.87817 10.44334 0.01640 -0.02210 0.03304 515.84167 -124.47760 581.02786 -0.01935 0.00000 0.00000 0.00000 +32 +time= 639.000 (fs) Energy= -186.52853 (Hartree) Temperature= 257.938 (Given Temp.= 620.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23223 -0.18612 -0.51297 0.01884 0.05755 0.01086 -107.89243 -252.13231 21.12457 -0.00512 0.00000 0.00000 0.00000 + C 0.54598 -0.16754 -0.54035 0.01871 -0.01769 0.01242 -446.99683 -150.21618 352.27578 0.00978 0.00000 0.00000 0.00000 + C 6.94492 1.13267 -0.53544 0.01288 -0.09954 -0.00177 -162.50099 176.16506 175.71399 -0.00146 0.00000 0.00000 0.00000 + C -0.15567 1.01529 -0.63111 -0.00013 0.06910 0.01229 -161.65075 -312.38861 -234.94717 -0.00794 0.00000 0.00000 0.00000 + C 2.28623 0.14778 10.59188 0.00335 -0.01522 0.00447 -622.14616 309.80637 -300.43861 -0.01162 0.00000 0.00000 0.00000 + C 5.14654 0.16718 10.35769 -0.05512 -0.01762 -0.01472 755.82246 280.51923 718.61882 -0.00592 0.00000 0.00000 0.00000 + C 2.97836 1.37728 10.53219 0.02697 -0.01369 -0.00786 1.86053 624.80099 -47.28845 0.01085 0.00000 0.00000 0.00000 + C 4.40402 1.40275 10.28926 0.01353 -0.01278 0.01936 119.62167 37.30422 91.97607 -0.02029 0.00000 0.00000 0.00000 + C 6.24432 2.28659 -0.40688 -0.01941 0.05557 -0.01146 -283.94096 -246.93502 41.87918 0.01667 0.00000 0.00000 0.00000 + C 0.60175 2.28717 -0.60244 -0.06218 -0.01720 0.01395 -167.32521 -194.53478 673.28491 0.00959 0.00000 0.00000 0.00000 + C 6.94405 3.52753 -0.50708 0.02353 -0.01087 0.00848 -221.47226 267.99361 92.89055 -0.00673 0.00000 0.00000 0.00000 + C -0.12234 3.50691 -0.47308 -0.02615 0.00367 -0.02850 -276.56442 105.81193 215.01125 -0.01225 0.00000 0.00000 0.00000 + C 2.27526 2.58194 10.64482 0.00299 0.01478 -0.01953 -267.20427 62.06224 -1060.01974 0.01506 0.00000 0.00000 0.00000 + C 5.15063 2.63515 10.22606 -0.03998 -0.02930 0.02429 691.18632 -492.76630 323.20922 0.01546 0.00000 0.00000 0.00000 + C 3.01258 3.79152 10.56523 -0.02637 0.03439 -0.00551 691.01484 -439.86614 416.96746 -0.00942 0.00000 0.00000 0.00000 + C 4.40437 3.81865 10.38206 0.02269 0.03251 -0.00110 66.14239 -358.40531 -270.87032 0.00124 0.00000 0.00000 0.00000 + C 1.97701 -0.14099 -0.37769 -0.00570 -0.02459 -0.02218 359.85773 76.00064 -299.38555 0.00439 0.00000 0.00000 0.00000 + C 4.84161 -0.09683 -0.38243 -0.03062 -0.00568 0.00031 -171.95824 -899.44413 -72.63078 0.00415 0.00000 0.00000 0.00000 + C 2.69367 1.04252 -0.35097 -0.01279 0.05914 -0.01023 -303.65033 707.79805 -842.42043 0.00348 0.00000 0.00000 0.00000 + C 4.10302 1.14888 -0.30698 0.01858 -0.03404 -0.00898 -329.10494 40.94924 -778.14468 -0.00142 0.00000 0.00000 0.00000 + C 6.53336 0.09121 10.31258 0.01050 0.05048 0.01739 -336.08742 -170.23130 296.77219 0.01935 0.00000 0.00000 0.00000 + C 0.85483 0.19922 10.62710 0.00100 -0.03910 -0.01987 403.98391 -150.06148 862.13421 0.00352 0.00000 0.00000 0.00000 + C 7.24581 1.33924 10.39939 -0.01475 0.01708 -0.00105 294.69641 468.19810 -848.09735 -0.01427 0.00000 0.00000 0.00000 + C 0.12198 1.39871 10.55519 0.01829 -0.00067 -0.00402 114.63920 28.15061 -287.35506 0.01553 0.00000 0.00000 0.00000 + C 1.95176 2.29476 -0.50187 0.07562 0.00207 0.01102 86.35266 64.33311 -36.52452 -0.00201 0.00000 0.00000 0.00000 + C 4.81888 2.36152 -0.34569 -0.01111 -0.00040 -0.00333 -792.39495 682.74851 -685.23471 -0.00914 0.00000 0.00000 0.00000 + C 2.70099 3.55847 -0.45145 -0.03607 -0.01569 0.01330 85.08725 -690.05404 348.36788 -0.00667 0.00000 0.00000 0.00000 + C 4.08905 3.60799 -0.38572 0.03565 -0.02135 0.00322 329.33386 452.51172 506.87471 0.00469 0.00000 0.00000 0.00000 + C 6.53358 2.58865 10.37731 0.02465 -0.00679 -0.01128 -790.50208 34.55171 -96.67374 -0.00011 0.00000 0.00000 0.00000 + C 0.86766 2.60770 10.54944 -0.02862 0.02840 0.00613 195.66714 -172.30481 -113.10482 -0.00840 0.00000 0.00000 0.00000 + C 7.23004 3.82652 10.45130 0.02841 -0.02190 -0.01831 654.29630 327.99334 108.65393 0.00815 0.00000 0.00000 0.00000 + C 0.14349 3.87598 10.45061 0.01282 -0.02067 0.03147 591.82960 -218.35827 727.38120 -0.01914 0.00000 0.00000 0.00000 +32 +time= 640.000 (fs) Energy= -186.53162 (Hartree) Temperature= 279.712 (Given Temp.= 619.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23192 -0.18629 -0.51230 0.01667 0.05697 0.01089 -31.25702 -16.64022 66.92127 -0.00473 0.00000 0.00000 0.00000 + C 0.54221 -0.16981 -0.53624 0.02420 -0.01542 0.01088 -377.13106 -226.78817 410.64401 0.01015 0.00000 0.00000 0.00000 + C 6.94380 1.13031 -0.53373 0.00978 -0.09544 -0.00223 -111.73187 -235.94010 171.65037 -0.00159 0.00000 0.00000 0.00000 + C -0.15732 1.01499 -0.63298 0.00005 0.06802 0.01424 -165.16089 -29.80154 -187.89931 -0.00688 0.00000 0.00000 0.00000 + C 2.28004 0.15030 10.58901 0.01571 -0.01600 0.00634 -619.59761 251.98425 -287.20187 -0.01227 0.00000 0.00000 0.00000 + C 5.15194 0.16931 10.36440 -0.06323 -0.02135 -0.01583 539.70832 212.16660 670.50800 -0.00488 0.00000 0.00000 0.00000 + C 2.97950 1.38307 10.53138 0.02421 -0.02043 -0.00917 114.42435 579.14784 -80.84937 0.00877 0.00000 0.00000 0.00000 + C 4.40580 1.40259 10.29101 0.01339 -0.01394 0.01996 178.26659 -15.33952 174.53758 -0.02089 0.00000 0.00000 0.00000 + C 6.24062 2.28640 -0.40693 -0.01896 0.05604 -0.01211 -370.12709 -19.60765 -5.07029 0.01339 0.00000 0.00000 0.00000 + C 0.59745 2.28447 -0.59500 -0.05630 -0.01373 0.01227 -429.84727 -269.84571 743.95763 0.00571 0.00000 0.00000 0.00000 + C 6.94278 3.52980 -0.50578 0.02186 -0.01484 0.00857 -127.36258 227.58054 130.05593 -0.00457 0.00000 0.00000 0.00000 + C -0.12625 3.50814 -0.47208 -0.02389 -0.00012 -0.02697 -390.76134 123.05687 100.14998 -0.01049 0.00000 0.00000 0.00000 + C 2.27267 2.58319 10.63321 0.00828 0.01526 -0.01591 -259.62370 124.87791 -1160.88836 0.01860 0.00000 0.00000 0.00000 + C 5.15600 2.62891 10.23037 -0.05080 -0.02250 0.02217 537.04395 -624.04324 430.57657 0.01951 0.00000 0.00000 0.00000 + C 3.01851 3.78848 10.56925 -0.03249 0.03910 -0.00805 593.66444 -304.42469 401.74817 -0.01135 0.00000 0.00000 0.00000 + C 4.40599 3.81636 10.37925 0.02591 0.03256 0.00113 162.02368 -229.34019 -280.34415 -0.00172 0.00000 0.00000 0.00000 + C 1.98044 -0.14124 -0.38166 -0.01039 -0.02478 -0.02126 342.66909 -25.20579 -397.33548 0.00003 0.00000 0.00000 0.00000 + C 4.83858 -0.10623 -0.38316 -0.02609 0.00849 0.00019 -302.89372 -939.66114 -72.56846 0.00337 0.00000 0.00000 0.00000 + C 2.69005 1.05220 -0.35997 -0.00828 0.04627 -0.00882 -362.58294 967.54539 -900.48504 0.00664 0.00000 0.00000 0.00000 + C 4.10045 1.14788 -0.31528 0.01849 -0.03168 -0.00868 -257.62051 -100.31872 -829.80387 -0.00542 0.00000 0.00000 0.00000 + C 6.53038 0.09158 10.31633 0.02236 0.05147 0.01653 -298.45068 37.29194 374.86698 0.02080 0.00000 0.00000 0.00000 + C 0.85899 0.19607 10.63505 -0.00441 -0.03476 -0.02185 415.55977 -315.95997 795.15908 0.00472 0.00000 0.00000 0.00000 + C 7.24820 1.34472 10.39071 -0.01741 0.01221 0.00137 238.56389 548.06417 -867.95940 -0.01560 0.00000 0.00000 0.00000 + C 0.12391 1.39897 10.55209 0.01764 -0.00233 -0.00365 193.07180 25.88862 -309.29622 0.01305 0.00000 0.00000 0.00000 + C 1.95579 2.29551 -0.50178 0.06355 0.00322 0.01024 403.47481 74.16420 8.88476 0.00046 0.00000 0.00000 0.00000 + C 4.81035 2.36845 -0.35281 -0.00206 -0.01044 -0.00164 -853.31222 693.60305 -711.61991 -0.00795 0.00000 0.00000 0.00000 + C 2.70035 3.55079 -0.44735 -0.03254 -0.00445 0.01261 -63.84328 -768.16864 410.37499 -0.00778 0.00000 0.00000 0.00000 + C 4.09389 3.61170 -0.38043 0.02360 -0.02799 0.00117 484.12902 371.76348 529.71660 0.00967 0.00000 0.00000 0.00000 + C 6.52656 2.58871 10.37586 0.04176 -0.00372 -0.01035 -702.17770 6.88298 -145.42458 0.00205 0.00000 0.00000 0.00000 + C 0.86845 2.60714 10.54855 -0.02871 0.02712 0.00561 79.85642 -56.97463 -89.50183 -0.00653 0.00000 0.00000 0.00000 + C 7.23789 3.82895 10.45165 0.01973 -0.02421 -0.01762 784.85278 242.62954 34.35239 0.00343 0.00000 0.00000 0.00000 + C 0.15006 3.87290 10.45934 0.00833 -0.01859 0.02928 656.17256 -308.58746 872.14382 -0.01771 0.00000 0.00000 0.00000 +32 +time= 641.000 (fs) Energy= -186.53673 (Hartree) Temperature= 320.278 (Given Temp.= 619.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23230 -0.18408 -0.51116 0.01375 0.05288 0.01090 37.74252 221.08259 113.99199 -0.00420 0.00000 0.00000 0.00000 + C 0.53937 -0.17277 -0.53159 0.02797 -0.01102 0.00878 -284.16724 -296.13543 465.08771 0.00969 0.00000 0.00000 0.00000 + C 6.94307 1.12391 -0.53207 0.00436 -0.08389 -0.00226 -73.27777 -639.92086 166.11679 -0.00191 0.00000 0.00000 0.00000 + C -0.15900 1.01753 -0.63431 0.00109 0.06202 0.01630 -168.50160 253.84747 -132.35175 -0.00531 0.00000 0.00000 0.00000 + C 2.27436 0.15220 10.58634 0.02735 -0.01587 0.00799 -567.36300 190.55723 -266.85372 -0.01215 0.00000 0.00000 0.00000 + C 5.15481 0.17058 10.37059 -0.06659 -0.02429 -0.01677 287.16641 127.55025 618.94307 -0.00352 0.00000 0.00000 0.00000 + C 2.98168 1.38813 10.53017 0.02014 -0.02560 -0.01027 218.09517 506.29549 -120.83610 0.00622 0.00000 0.00000 0.00000 + C 4.40818 1.40186 10.29363 0.01160 -0.01494 0.02041 238.08693 -73.93168 261.84362 -0.02030 0.00000 0.00000 0.00000 + C 6.23604 2.28854 -0.40749 -0.01604 0.05106 -0.01295 -457.39001 214.19061 -55.69584 0.00895 0.00000 0.00000 0.00000 + C 0.59071 2.28114 -0.58688 -0.04585 -0.00888 0.01051 -674.43184 -333.06977 811.43863 0.00120 0.00000 0.00000 0.00000 + C 6.94239 3.53151 -0.50409 0.01813 -0.01676 0.00838 -38.75340 170.48361 168.79331 -0.00176 0.00000 0.00000 0.00000 + C -0.13124 3.50939 -0.47218 -0.02025 -0.00397 -0.02493 -499.04243 125.21818 -10.30260 -0.00773 0.00000 0.00000 0.00000 + C 2.27036 2.58510 10.62069 0.01330 0.01499 -0.01222 -230.65018 191.36216 -1252.42613 0.02097 0.00000 0.00000 0.00000 + C 5.15936 2.62160 10.23570 -0.05809 -0.01438 0.02001 336.36490 -731.59737 532.63680 0.02236 0.00000 0.00000 0.00000 + C 3.02322 3.78700 10.57302 -0.03642 0.04214 -0.01074 470.74747 -147.59639 376.89900 -0.01280 0.00000 0.00000 0.00000 + C 4.40873 3.81537 10.37644 0.02639 0.03080 0.00353 273.80751 -98.22524 -281.58761 -0.00459 0.00000 0.00000 0.00000 + C 1.98351 -0.14253 -0.38661 -0.01475 -0.02284 -0.01989 306.65959 -129.31271 -494.70666 -0.00440 0.00000 0.00000 0.00000 + C 4.83439 -0.11548 -0.38389 -0.01900 0.02267 -0.00010 -418.48093 -924.51653 -73.24432 0.00252 0.00000 0.00000 0.00000 + C 2.68600 1.06402 -0.36954 -0.00230 0.02949 -0.00716 -405.03321 1181.85934 -956.74374 0.00955 0.00000 0.00000 0.00000 + C 4.09859 1.14553 -0.32412 0.01674 -0.02791 -0.00831 -185.91843 -234.90876 -883.96799 -0.00937 0.00000 0.00000 0.00000 + C 6.52826 0.09412 10.32085 0.03221 0.04927 0.01539 -211.46255 253.20929 452.14157 0.02075 0.00000 0.00000 0.00000 + C 0.86305 0.19138 10.64226 -0.00957 -0.02869 -0.02341 406.13037 -468.06960 721.14177 0.00543 0.00000 0.00000 0.00000 + C 7.24991 1.35083 10.38190 -0.01804 0.00702 0.00406 170.97310 610.97569 -880.94240 -0.01568 0.00000 0.00000 0.00000 + C 0.12662 1.39914 10.54878 0.01598 -0.00440 -0.00338 270.97452 16.71759 -331.17643 0.00967 0.00000 0.00000 0.00000 + C 1.96257 2.29640 -0.50126 0.04516 0.00480 0.00910 677.81906 89.23276 51.97185 0.00289 0.00000 0.00000 0.00000 + C 4.80155 2.37510 -0.36014 0.00787 -0.02079 0.00003 -880.39839 664.99501 -733.77812 -0.00608 0.00000 0.00000 0.00000 + C 2.69834 3.54275 -0.44262 -0.02589 0.00733 0.01176 -201.21906 -803.39812 472.03895 -0.00844 0.00000 0.00000 0.00000 + C 4.09982 3.61433 -0.37497 0.00866 -0.03423 -0.00084 593.23713 262.81345 546.16066 0.01439 0.00000 0.00000 0.00000 + C 6.52113 2.58863 10.37394 0.05565 -0.00036 -0.00956 -542.84984 -8.52627 -191.72947 0.00430 0.00000 0.00000 0.00000 + C 0.86807 2.60769 10.54787 -0.02657 0.02385 0.00520 -38.39259 55.11294 -67.89515 -0.00412 0.00000 0.00000 0.00000 + C 7.24673 3.83042 10.45126 0.00990 -0.02387 -0.01672 884.30943 146.68610 -38.46019 -0.00148 0.00000 0.00000 0.00000 + C 0.15711 3.86897 10.46947 0.00300 -0.01580 0.02652 705.21839 -392.98102 1013.49251 -0.01506 0.00000 0.00000 0.00000 +32 +time= 642.000 (fs) Energy= -186.54263 (Hartree) Temperature= 374.538 (Given Temp.= 619.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23326 -0.17960 -0.50953 0.01015 0.04518 0.01086 96.23239 447.85359 162.47654 -0.00346 0.00000 0.00000 0.00000 + C 0.53762 -0.17626 -0.52646 0.02987 -0.00500 0.00616 -174.05163 -349.53219 513.33383 0.00841 0.00000 0.00000 0.00000 + C 6.94250 1.11385 -0.53046 -0.00225 -0.06587 -0.00195 -56.81804 -1006.72504 160.83517 -0.00227 0.00000 0.00000 0.00000 + C -0.16068 1.02272 -0.63498 0.00262 0.05147 0.01838 -168.04847 519.69276 -67.28718 -0.00342 0.00000 0.00000 0.00000 + C 2.26969 0.15349 10.58394 0.03752 -0.01509 0.00937 -466.83988 128.83226 -239.90179 -0.01133 0.00000 0.00000 0.00000 + C 5.15497 0.17087 10.37623 -0.06442 -0.02636 -0.01753 15.53326 29.05980 564.04286 -0.00207 0.00000 0.00000 0.00000 + C 2.98476 1.39225 10.52851 0.01504 -0.02896 -0.01117 307.76791 411.59878 -166.69486 0.00339 0.00000 0.00000 0.00000 + C 4.41111 1.40047 10.29716 0.00819 -0.01580 0.02069 292.51721 -138.27161 353.79974 -0.01842 0.00000 0.00000 0.00000 + C 6.23068 2.29287 -0.40860 -0.01119 0.04164 -0.01387 -535.75844 433.18329 -111.19864 0.00370 0.00000 0.00000 0.00000 + C 0.58188 2.27736 -0.57813 -0.03237 -0.00268 0.00856 -882.88711 -378.38658 875.46638 -0.00347 0.00000 0.00000 0.00000 + C 6.94275 3.53255 -0.50201 0.01253 -0.01655 0.00791 36.17496 104.56438 208.11287 0.00140 0.00000 0.00000 0.00000 + C -0.13720 3.51051 -0.47333 -0.01536 -0.00750 -0.02241 -596.02535 111.69416 -114.80262 -0.00430 0.00000 0.00000 0.00000 + C 2.26855 2.58769 10.60735 0.01766 0.01394 -0.00854 -180.62105 258.83334 -1334.26019 0.02205 0.00000 0.00000 0.00000 + C 5.16038 2.61350 10.24199 -0.06036 -0.00529 0.01791 101.52761 -809.73299 629.56551 0.02378 0.00000 0.00000 0.00000 + C 3.02652 3.78726 10.57643 -0.03794 0.04353 -0.01356 329.90138 25.18370 341.30745 -0.01379 0.00000 0.00000 0.00000 + C 4.41264 3.81566 10.37370 0.02386 0.02746 0.00613 390.99437 28.30475 -273.64083 -0.00713 0.00000 0.00000 0.00000 + C 1.98603 -0.14481 -0.39251 -0.01859 -0.01899 -0.01810 252.46909 -228.07536 -590.02346 -0.00878 0.00000 0.00000 0.00000 + C 4.82931 -0.12400 -0.38464 -0.01014 0.03609 -0.00057 -508.25396 -852.31590 -75.39558 0.00152 0.00000 0.00000 0.00000 + C 2.68175 1.07736 -0.37964 0.00505 0.00944 -0.00530 -424.58041 1334.34268 -1010.11547 0.01210 0.00000 0.00000 0.00000 + C 4.09738 1.14196 -0.33353 0.01366 -0.02299 -0.00784 -120.41635 -357.48228 -940.37542 -0.01305 0.00000 0.00000 0.00000 + C 6.52745 0.09877 10.32613 0.03884 0.04426 0.01402 -81.84500 465.66559 527.75524 0.01915 0.00000 0.00000 0.00000 + C 0.86681 0.18539 10.64867 -0.01401 -0.02127 -0.02456 376.05676 -599.62584 640.95130 0.00555 0.00000 0.00000 0.00000 + C 7.25090 1.35738 10.37305 -0.01654 0.00162 0.00697 99.67203 655.40441 -885.52768 -0.01436 0.00000 0.00000 0.00000 + C 0.13007 1.39913 10.54525 0.01336 -0.00668 -0.00318 344.54640 -1.27193 -353.38346 0.00557 0.00000 0.00000 0.00000 + C 1.97141 2.29751 -0.50034 0.02232 0.00686 0.00782 883.50449 111.52061 91.42411 0.00535 0.00000 0.00000 0.00000 + C 4.79286 2.38105 -0.36766 0.01814 -0.03096 0.00159 -869.09597 594.34859 -751.60813 -0.00366 0.00000 0.00000 0.00000 + C 2.69520 3.53483 -0.43730 -0.01695 0.01922 0.01073 -314.50910 -792.43980 532.94452 -0.00870 0.00000 0.00000 0.00000 + C 4.10626 3.61559 -0.36940 -0.00779 -0.03936 -0.00269 644.05665 126.04262 556.13592 0.01863 0.00000 0.00000 0.00000 + C 6.51790 2.58853 10.37158 0.06454 0.00323 -0.00914 -323.27694 -10.21507 -236.38956 0.00634 0.00000 0.00000 0.00000 + C 0.86657 2.60925 10.54739 -0.02211 0.01862 0.00485 -150.53543 156.28877 -47.73072 -0.00126 0.00000 0.00000 0.00000 + C 7.25620 3.83092 10.45017 -0.00035 -0.02118 -0.01551 947.50269 50.39892 -109.28513 -0.00623 0.00000 0.00000 0.00000 + C 0.16446 3.86428 10.48096 -0.00310 -0.01216 0.02321 735.10596 -468.73839 1149.46930 -0.01125 0.00000 0.00000 0.00000 +32 +time= 643.000 (fs) Energy= -186.54784 (Hartree) Temperature= 433.888 (Given Temp.= 618.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23467 -0.17311 -0.50741 0.00572 0.03395 0.01076 141.35908 649.27122 212.45690 -0.00237 0.00000 0.00000 0.00000 + C 0.53709 -0.18006 -0.52092 0.02982 0.00196 0.00311 -53.54826 -379.90904 553.10696 0.00640 0.00000 0.00000 0.00000 + C 6.94182 1.10075 -0.52889 -0.00854 -0.04279 -0.00155 -67.76034 -1309.90392 157.08618 -0.00248 0.00000 0.00000 0.00000 + C -0.16230 1.03022 -0.63490 0.00408 0.03692 0.02039 -161.60471 749.41062 7.99668 -0.00148 0.00000 0.00000 0.00000 + C 2.26647 0.15418 10.58187 0.04543 -0.01381 0.01054 -322.18649 69.07906 -206.99903 -0.00990 0.00000 0.00000 0.00000 + C 5.15243 0.17007 10.38129 -0.05657 -0.02744 -0.01811 -253.95982 -80.60215 505.89881 -0.00070 0.00000 0.00000 0.00000 + C 2.98855 1.39526 10.52633 0.00925 -0.03032 -0.01185 379.09372 301.38943 -217.91373 0.00048 0.00000 0.00000 0.00000 + C 4.41446 1.39839 10.30167 0.00321 -0.01646 0.02072 334.75831 -208.21099 450.14937 -0.01524 0.00000 0.00000 0.00000 + C 6.22471 2.29906 -0.41032 -0.00524 0.02907 -0.01463 -597.07674 619.38853 -172.20973 -0.00198 0.00000 0.00000 0.00000 + C 0.57146 2.27336 -0.56878 -0.01746 0.00471 0.00637 -1042.33386 -399.80530 935.05195 -0.00782 0.00000 0.00000 0.00000 + C 6.94365 3.53294 -0.49954 0.00547 -0.01444 0.00713 89.65984 38.05911 246.95292 0.00453 0.00000 0.00000 0.00000 + C -0.14396 3.51134 -0.47544 -0.00935 -0.01026 -0.01943 -676.45562 83.31608 -211.68860 -0.00061 0.00000 0.00000 0.00000 + C 2.26744 2.59093 10.59329 0.02106 0.01213 -0.00481 -111.48495 324.23329 -1405.93772 0.02180 0.00000 0.00000 0.00000 + C 5.15889 2.60496 10.24921 -0.05669 0.00447 0.01595 -148.65793 -853.71117 721.70187 0.02364 0.00000 0.00000 0.00000 + C 3.02832 3.78934 10.57937 -0.03708 0.04323 -0.01646 179.83147 208.29447 293.78437 -0.01428 0.00000 0.00000 0.00000 + C 4.41766 3.81710 10.37115 0.01841 0.02268 0.00890 501.54080 144.14208 -255.21942 -0.00909 0.00000 0.00000 0.00000 + C 1.98785 -0.14795 -0.39932 -0.02177 -0.01356 -0.01586 181.39016 -313.76701 -681.68073 -0.01292 0.00000 0.00000 0.00000 + C 4.82367 -0.13124 -0.38544 -0.00053 0.04757 -0.00115 -564.41985 -724.08558 -79.73667 0.00024 0.00000 0.00000 0.00000 + C 2.67760 1.09146 -0.39023 0.01324 -0.01284 -0.00329 -414.85910 1409.92544 -1059.47662 0.01417 0.00000 0.00000 0.00000 + C 4.09672 1.13732 -0.34351 0.00964 -0.01721 -0.00729 -66.41071 -463.45079 -998.49318 -0.01623 0.00000 0.00000 0.00000 + C 6.52823 0.10541 10.33214 0.04144 0.03695 0.01236 78.69629 663.70896 600.85681 0.01607 0.00000 0.00000 0.00000 + C 0.87009 0.17834 10.65422 -0.01712 -0.01294 -0.02529 327.49823 -704.89567 555.41536 0.00499 0.00000 0.00000 0.00000 + C 7.25123 1.36418 10.36425 -0.01292 -0.00389 0.01007 33.07173 679.88065 -880.09559 -0.01160 0.00000 0.00000 0.00000 + C 0.13417 1.39883 10.54149 0.00994 -0.00893 -0.00301 409.85947 -29.29764 -376.14829 0.00101 0.00000 0.00000 0.00000 + C 1.98142 2.29895 -0.49907 -0.00268 0.00927 0.00653 1000.87082 143.30745 126.75674 0.00789 0.00000 0.00000 0.00000 + C 4.78469 2.38585 -0.37531 0.02804 -0.04041 0.00301 -816.52456 480.67115 -765.11967 -0.00085 0.00000 0.00000 0.00000 + C 2.69126 3.52750 -0.43137 -0.00670 0.03065 0.00948 -393.99326 -733.28475 592.40430 -0.00858 0.00000 0.00000 0.00000 + C 4.11255 3.61524 -0.36380 -0.02408 -0.04257 -0.00438 628.79362 -35.45417 559.95400 0.02208 0.00000 0.00000 0.00000 + C 6.51728 2.58856 10.36877 0.06729 0.00695 -0.00903 -61.52262 3.05810 -280.97755 0.00788 0.00000 0.00000 0.00000 + C 0.86409 2.61163 10.54711 -0.01530 0.01153 0.00454 -247.21099 238.55659 -28.58021 0.00190 0.00000 0.00000 0.00000 + C 7.26592 3.83055 10.44840 -0.01032 -0.01659 -0.01396 971.60009 -36.98261 -177.12766 -0.01057 0.00000 0.00000 0.00000 + C 0.17188 3.85896 10.49374 -0.00984 -0.00768 0.01942 741.98616 -532.33143 1277.83119 -0.00639 0.00000 0.00000 0.00000 +32 +time= 644.000 (fs) Energy= -186.55099 (Hartree) Temperature= 488.591 (Given Temp.= 618.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23637 -0.16500 -0.50477 0.00031 0.01939 0.01054 169.44854 810.40167 263.83218 -0.00078 0.00000 0.00000 0.00000 + C 0.53779 -0.18389 -0.51510 0.02792 0.00898 -0.00027 70.01091 -382.63339 582.20285 0.00380 0.00000 0.00000 0.00000 + C 6.94077 1.08548 -0.52733 -0.01295 -0.01617 -0.00126 -105.52100 -1527.11488 155.23286 -0.00234 0.00000 0.00000 0.00000 + C -0.16379 1.03948 -0.63396 0.00492 0.01934 0.02224 -149.12868 925.89621 93.86288 0.00026 0.00000 0.00000 0.00000 + C 2.26506 0.15431 10.58019 0.05029 -0.01206 0.01146 -140.91812 13.14919 -168.64984 -0.00797 0.00000 0.00000 0.00000 + C 5.14744 0.16809 10.38573 -0.04342 -0.02724 -0.01842 -498.54657 -198.00961 444.63358 0.00053 0.00000 0.00000 0.00000 + C 2.99284 1.39709 10.52359 0.00311 -0.02982 -0.01232 428.83084 182.91125 -273.80784 -0.00232 0.00000 0.00000 0.00000 + C 4.41804 1.39556 10.30717 -0.00297 -0.01684 0.02047 357.90804 -283.22431 550.15361 -0.01089 0.00000 0.00000 0.00000 + C 6.21835 2.30666 -0.41270 0.00095 0.01497 -0.01511 -636.23255 759.18307 -238.42786 -0.00767 0.00000 0.00000 0.00000 + C 0.56000 2.26944 -0.55889 -0.00241 0.01305 0.00395 -1145.60355 -391.57293 988.83874 -0.01137 0.00000 0.00000 0.00000 + C 6.94480 3.53272 -0.49670 -0.00242 -0.01082 0.00612 115.22059 -21.39217 284.07169 0.00725 0.00000 0.00000 0.00000 + C -0.15131 3.51177 -0.47843 -0.00249 -0.01193 -0.01609 -735.13750 42.69553 -299.16788 0.00291 0.00000 0.00000 0.00000 + C 2.26718 2.59478 10.57862 0.02327 0.00967 -0.00105 -26.36500 384.46891 -1466.56308 0.02020 0.00000 0.00000 0.00000 + C 5.15499 2.59637 10.25730 -0.04707 0.01453 0.01403 -390.67795 -859.56358 809.52244 0.02190 0.00000 0.00000 0.00000 + C 3.02861 3.79330 10.58170 -0.03397 0.04120 -0.01937 29.51179 395.62342 233.31687 -0.01425 0.00000 0.00000 0.00000 + C 4.42359 3.81953 10.36890 0.01043 0.01657 0.01167 593.24696 243.43282 -225.15367 -0.01029 0.00000 0.00000 0.00000 + C 1.98880 -0.15175 -0.40700 -0.02405 -0.00704 -0.01327 95.34823 -379.67545 -767.73285 -0.01659 0.00000 0.00000 0.00000 + C 4.81784 -0.13669 -0.38631 0.00856 0.05577 -0.00170 -582.90364 -545.41240 -86.73769 -0.00143 0.00000 0.00000 0.00000 + C 2.67389 1.10543 -0.40127 0.02147 -0.03580 -0.00130 -371.27868 1396.73040 -1103.70479 0.01564 0.00000 0.00000 0.00000 + C 4.09644 1.13183 -0.35409 0.00521 -0.01086 -0.00664 -27.85728 -548.99921 -1057.75356 -0.01858 0.00000 0.00000 0.00000 + C 6.53078 0.11379 10.33884 0.03982 0.02775 0.01041 254.80592 837.83769 670.12116 0.01172 0.00000 0.00000 0.00000 + C 0.87274 0.17054 10.65888 -0.01847 -0.00406 -0.02564 265.15570 -779.46633 465.46963 0.00372 0.00000 0.00000 0.00000 + C 7.25103 1.37102 10.35561 -0.00742 -0.00932 0.01323 -20.14851 683.20117 -863.13660 -0.00751 0.00000 0.00000 0.00000 + C 0.13880 1.39816 10.53749 0.00595 -0.01103 -0.00291 463.36753 -67.57185 -399.52953 -0.00373 0.00000 0.00000 0.00000 + C 1.99160 2.30081 -0.49750 -0.02753 0.01172 0.00546 1018.49793 186.31941 157.92056 0.01038 0.00000 0.00000 0.00000 + C 4.77747 2.38910 -0.38306 0.03685 -0.04847 0.00430 -722.42646 325.07057 -774.45590 0.00217 0.00000 0.00000 0.00000 + C 2.68692 3.52124 -0.42488 0.00382 0.04089 0.00801 -433.45042 -625.87579 649.35837 -0.00805 0.00000 0.00000 0.00000 + C 4.11801 3.61309 -0.35823 -0.03848 -0.04295 -0.00589 545.93108 -215.01782 557.82413 0.02441 0.00000 0.00000 0.00000 + C 6.51947 2.58888 10.36550 0.06350 0.01069 -0.00913 218.95344 32.30730 -326.83118 0.00875 0.00000 0.00000 0.00000 + C 0.86091 2.61457 10.54701 -0.00651 0.00285 0.00422 -318.48860 293.80362 -10.24906 0.00516 0.00000 0.00000 0.00000 + C 7.27548 3.82947 10.44599 -0.01936 -0.01064 -0.01198 956.33514 -107.63059 -240.70035 -0.01435 0.00000 0.00000 0.00000 + C 0.17910 3.85316 10.50771 -0.01701 -0.00239 0.01521 722.11187 -579.87194 1396.24016 -0.00068 0.00000 0.00000 0.00000 +32 +time= 645.000 (fs) Energy= -186.55122 (Hartree) Temperature= 530.488 (Given Temp.= 618.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23813 -0.15584 -0.50161 -0.00623 0.00208 0.01028 175.86859 916.22223 316.16967 0.00140 0.00000 0.00000 0.00000 + C 0.53968 -0.18745 -0.50911 0.02413 0.01533 -0.00376 189.30910 -356.49759 598.77843 0.00078 0.00000 0.00000 0.00000 + C 6.93914 1.06907 -0.52579 -0.01431 0.01248 -0.00117 -163.04691 -1641.04382 154.75231 -0.00169 0.00000 0.00000 0.00000 + C -0.16512 1.04983 -0.63206 0.00468 -0.00008 0.02378 -132.95182 1034.98975 190.17193 0.00159 0.00000 0.00000 0.00000 + C 2.26572 0.15394 10.57893 0.05156 -0.00984 0.01212 65.90675 -37.05843 -125.52073 -0.00568 0.00000 0.00000 0.00000 + C 5.14048 0.16490 10.38954 -0.02605 -0.02540 -0.01843 -695.81103 -318.28270 380.88167 0.00159 0.00000 0.00000 0.00000 + C 2.99739 1.39772 10.52025 -0.00298 -0.02758 -0.01250 454.82657 63.30178 -333.62178 -0.00483 0.00000 0.00000 0.00000 + C 4.42160 1.39193 10.31370 -0.00983 -0.01680 0.01992 356.28179 -362.45409 652.81190 -0.00569 0.00000 0.00000 0.00000 + C 6.21184 2.31511 -0.41579 0.00675 0.00056 -0.01518 -651.42043 844.93170 -308.91498 -0.01300 0.00000 0.00000 0.00000 + C 0.54810 2.26596 -0.54854 0.01191 0.02192 0.00137 -1190.26336 -348.61483 1035.40181 -0.01374 0.00000 0.00000 0.00000 + C 6.94588 3.53205 -0.49352 -0.01049 -0.00617 0.00494 108.55097 -67.43184 318.45468 0.00923 0.00000 0.00000 0.00000 + C -0.15899 3.51171 -0.48219 0.00490 -0.01220 -0.01245 -767.72525 -6.08556 -375.57959 0.00593 0.00000 0.00000 0.00000 + C 2.26788 2.59915 10.56347 0.02406 0.00670 0.00285 70.52240 436.64883 -1515.07143 0.01734 0.00000 0.00000 0.00000 + C 5.14899 2.58812 10.26623 -0.03255 0.02438 0.01210 -600.00684 -824.51306 892.96263 0.01870 0.00000 0.00000 0.00000 + C 3.02749 3.79910 10.58329 -0.02889 0.03737 -0.02216 -112.12328 580.47463 159.18789 -0.01366 0.00000 0.00000 0.00000 + C 4.43014 3.82274 10.36707 0.00049 0.00927 0.01436 654.95609 320.33486 -182.82582 -0.01063 0.00000 0.00000 0.00000 + C 1.98877 -0.15595 -0.41547 -0.02515 0.00007 -0.01032 -2.70313 -420.67716 -846.43278 -0.01947 0.00000 0.00000 0.00000 + C 4.81219 -0.13997 -0.38727 0.01603 0.05936 -0.00218 -564.54928 -327.78722 -96.33831 -0.00360 0.00000 0.00000 0.00000 + C 2.67097 1.11831 -0.41269 0.02864 -0.05742 0.00053 -292.34335 1288.63332 -1142.33827 0.01635 0.00000 0.00000 0.00000 + C 4.09637 1.12572 -0.36526 0.00085 -0.00430 -0.00591 -6.81977 -611.11849 -1117.39491 -0.01975 0.00000 0.00000 0.00000 + C 6.53508 0.12358 10.34618 0.03435 0.01704 0.00814 429.64147 979.57041 734.14475 0.00647 0.00000 0.00000 0.00000 + C 0.87469 0.16234 10.66260 -0.01779 0.00487 -0.02564 195.66282 -820.00337 372.02291 0.00176 0.00000 0.00000 0.00000 + C 7.25051 1.37766 10.34728 -0.00040 -0.01443 0.01633 -51.87842 664.69681 -833.53380 -0.00235 0.00000 0.00000 0.00000 + C 0.14382 1.39700 10.53326 0.00174 -0.01278 -0.00283 502.33717 -115.88275 -423.65530 -0.00835 0.00000 0.00000 0.00000 + C 2.00094 2.30322 -0.49564 -0.04995 0.01364 0.00474 933.72693 241.15603 185.72902 0.01249 0.00000 0.00000 0.00000 + C 4.77157 2.39042 -0.39085 0.04384 -0.05449 0.00542 -589.51893 131.46317 -779.64621 0.00519 0.00000 0.00000 0.00000 + C 2.68262 3.51651 -0.41785 0.01358 0.04916 0.00633 -430.47221 -473.12618 702.68851 -0.00699 0.00000 0.00000 0.00000 + C 4.12202 3.60907 -0.35273 -0.04946 -0.03994 -0.00722 400.91694 -401.73866 550.08326 0.02527 0.00000 0.00000 0.00000 + C 6.52439 2.58966 10.36175 0.05385 0.01427 -0.00931 492.07777 78.14585 -374.89259 0.00893 0.00000 0.00000 0.00000 + C 0.85735 2.61772 10.54708 0.00380 -0.00691 0.00378 -355.40447 314.63362 7.30182 0.00831 0.00000 0.00000 0.00000 + C 7.28452 3.82792 10.44301 -0.02693 -0.00382 -0.00961 903.93983 -155.50814 -298.11227 -0.01750 0.00000 0.00000 0.00000 + C 0.18583 3.84709 10.52273 -0.02428 0.00350 0.01060 672.51328 -607.37911 1502.33558 0.00557 0.00000 0.00000 0.00000 +32 +time= 646.000 (fs) Energy= -186.54845 (Hartree) Temperature= 555.236 (Given Temp.= 617.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23968 -0.14631 -0.49792 -0.01380 -0.01700 0.00993 155.20691 953.47680 369.29428 0.00419 0.00000 0.00000 0.00000 + C 0.54265 -0.19049 -0.50310 0.01862 0.02041 -0.00730 296.53937 -303.19788 601.74228 -0.00248 0.00000 0.00000 0.00000 + C 6.93686 1.05267 -0.52424 -0.01212 0.04165 -0.00140 -228.16672 -1639.64369 154.78020 -0.00053 0.00000 0.00000 0.00000 + C -0.16630 1.06049 -0.62910 0.00322 -0.01995 0.02489 -117.42265 1066.84389 296.06529 0.00238 0.00000 0.00000 0.00000 + C 2.26857 0.15315 10.57815 0.04893 -0.00709 0.01252 284.46660 -79.50621 -78.37837 -0.00314 0.00000 0.00000 0.00000 + C 5.13221 0.16055 10.39270 -0.00601 -0.02167 -0.01804 -826.82890 -434.80200 315.48293 0.00255 0.00000 0.00000 0.00000 + C 3.00195 1.39722 10.51629 -0.00863 -0.02388 -0.01237 456.46586 -50.53091 -396.34822 -0.00689 0.00000 0.00000 0.00000 + C 4.42486 1.38749 10.32126 -0.01663 -0.01611 0.01896 326.09471 -444.23159 756.87825 -0.00004 0.00000 0.00000 0.00000 + C 6.20540 2.32384 -0.41961 0.01189 -0.01318 -0.01484 -643.33579 873.58498 -382.12800 -0.01762 0.00000 0.00000 0.00000 + C 0.53632 2.26328 -0.53780 0.02489 0.03061 -0.00132 -1177.25004 -267.38839 1073.48498 -0.01468 0.00000 0.00000 0.00000 + C 6.94656 3.53109 -0.49002 -0.01801 -0.00100 0.00364 67.88578 -95.42533 349.23061 0.01031 0.00000 0.00000 0.00000 + C -0.16670 3.51114 -0.48658 0.01233 -0.01090 -0.00859 -770.99651 -57.49486 -439.37990 0.00822 0.00000 0.00000 0.00000 + C 2.26962 2.60393 10.54797 0.02350 0.00341 0.00687 173.74190 478.37221 -1550.05687 0.01333 0.00000 0.00000 0.00000 + C 5.14143 2.58064 10.27595 -0.01491 0.03345 0.01004 -755.34041 -747.76998 971.66623 0.01422 0.00000 0.00000 0.00000 + C 3.02512 3.80665 10.58400 -0.02218 0.03166 -0.02470 -236.90401 755.46963 71.23250 -0.01250 0.00000 0.00000 0.00000 + C 4.43691 3.82643 10.36579 -0.01066 0.00095 0.01677 677.38175 369.24875 -128.07791 -0.01007 0.00000 0.00000 0.00000 + C 1.98769 -0.16029 -0.42462 -0.02478 0.00741 -0.00710 -108.35255 -433.43549 -915.92251 -0.02126 0.00000 0.00000 0.00000 + C 4.80704 -0.14086 -0.38836 0.02113 0.05749 -0.00251 -514.77184 -88.72993 -108.33803 -0.00624 0.00000 0.00000 0.00000 + C 2.66916 1.12919 -0.42445 0.03341 -0.07535 0.00206 -181.16165 1087.61851 -1175.48367 0.01612 0.00000 0.00000 0.00000 + C 4.09634 1.11924 -0.37703 -0.00297 0.00217 -0.00504 -3.46459 -648.14627 -1176.82774 -0.01940 0.00000 0.00000 0.00000 + C 6.54095 0.13440 10.35409 0.02590 0.00525 0.00556 587.26812 1081.59108 791.31555 0.00072 0.00000 0.00000 0.00000 + C 0.87597 0.15409 10.66536 -0.01510 0.01344 -0.02531 127.08705 -825.01951 276.07828 -0.00078 0.00000 0.00000 0.00000 + C 7.24996 1.38391 10.33937 0.00762 -0.01895 0.01930 -55.16237 624.81475 -790.72506 0.00349 0.00000 0.00000 0.00000 + C 0.14908 1.39527 10.52877 -0.00234 -0.01406 -0.00272 525.27905 -173.13075 -448.55553 -0.01255 0.00000 0.00000 0.00000 + C 2.00847 2.30628 -0.49352 -0.06802 0.01417 0.00445 753.06712 305.93416 211.54694 0.01373 0.00000 0.00000 0.00000 + C 4.76733 2.38949 -0.39866 0.04821 -0.05768 0.00641 -423.76604 -93.23132 -780.98471 0.00807 0.00000 0.00000 0.00000 + C 2.67875 3.51369 -0.41034 0.02170 0.05459 0.00437 -386.81146 -281.40504 751.24985 -0.00525 0.00000 0.00000 0.00000 + C 4.12408 3.60325 -0.34735 -0.05590 -0.03344 -0.00845 205.73940 -581.92479 537.03176 0.02443 0.00000 0.00000 0.00000 + C 6.53173 2.59107 10.35749 0.03974 0.01741 -0.00932 733.52202 140.50824 -425.47994 0.00852 0.00000 0.00000 0.00000 + C 0.85385 2.62067 10.54731 0.01489 -0.01699 0.00314 -350.48816 295.43796 23.52400 0.01114 0.00000 0.00000 0.00000 + C 7.29271 3.82616 10.43954 -0.03268 0.00342 -0.00680 819.00077 -176.35310 -347.60502 -0.01996 0.00000 0.00000 0.00000 + C 0.19174 3.84097 10.53867 -0.03115 0.00966 0.00575 591.47728 -611.53391 1593.68757 0.01197 0.00000 0.00000 0.00000 +32 +time= 647.000 (fs) Energy= -186.54338 (Hartree) Temperature= 563.624 (Given Temp.= 617.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.24070 -0.13718 -0.49369 -0.02196 -0.03636 0.00952 102.15365 912.36765 422.87377 0.00738 0.00000 0.00000 0.00000 + C 0.54649 -0.19276 -0.49719 0.01147 0.02394 -0.01070 384.17457 -227.08882 590.37447 -0.00577 0.00000 0.00000 0.00000 + C 6.93399 1.03750 -0.52270 -0.00675 0.06955 -0.00190 -286.34855 -1516.79050 153.95516 0.00096 0.00000 0.00000 0.00000 + C -0.16737 1.07066 -0.62500 0.00089 -0.03863 0.02555 -107.64790 1016.96736 410.17200 0.00258 0.00000 0.00000 0.00000 + C 2.27356 0.15203 10.57787 0.04237 -0.00366 0.01263 499.01759 -111.81169 -28.11766 -0.00043 0.00000 0.00000 0.00000 + C 5.12343 0.15516 10.39520 0.01499 -0.01587 -0.01715 -878.35034 -539.64321 249.89815 0.00350 0.00000 0.00000 0.00000 + C 3.00630 1.39569 10.51168 -0.01351 -0.01904 -0.01195 434.69877 -152.44217 -460.76032 -0.00841 0.00000 0.00000 0.00000 + C 4.42753 1.38223 10.32987 -0.02256 -0.01451 0.01759 266.58718 -526.01192 860.73706 0.00550 0.00000 0.00000 0.00000 + C 6.19927 2.33230 -0.42418 0.01631 -0.02564 -0.01412 -613.83991 846.00284 -456.46800 -0.02122 0.00000 0.00000 0.00000 + C 0.52522 2.26181 -0.52678 0.03610 0.03826 -0.00402 -1110.12720 -147.29689 1102.20057 -0.01412 0.00000 0.00000 0.00000 + C 6.94651 3.53007 -0.48627 -0.02427 0.00418 0.00231 -5.62798 -102.64617 375.78269 0.01048 0.00000 0.00000 0.00000 + C -0.17414 3.51008 -0.49148 0.01919 -0.00802 -0.00457 -743.72770 -105.08746 -489.25687 0.00968 0.00000 0.00000 0.00000 + C 2.27240 2.60901 10.53227 0.02157 -0.00000 0.01093 277.96656 507.92498 -1570.30622 0.00838 0.00000 0.00000 0.00000 + C 5.13301 2.57433 10.28640 0.00369 0.04093 0.00773 -842.00055 -631.02801 1044.86976 0.00873 0.00000 0.00000 0.00000 + C 3.02175 3.81578 10.58370 -0.01418 0.02390 -0.02683 -337.60620 912.49021 -30.09628 -0.01076 0.00000 0.00000 0.00000 + C 4.44345 3.83028 10.36517 -0.02211 -0.00804 0.01878 654.11569 384.99567 -61.56491 -0.00864 0.00000 0.00000 0.00000 + C 1.98553 -0.16445 -0.43437 -0.02269 0.01461 -0.00372 -215.89269 -416.06597 -974.71766 -0.02168 0.00000 0.00000 0.00000 + C 4.80262 -0.13936 -0.38958 0.02361 0.04998 -0.00260 -442.38434 149.91517 -122.17992 -0.00912 0.00000 0.00000 0.00000 + C 2.66869 1.13725 -0.43649 0.03459 -0.08740 0.00317 -46.59653 805.71505 -1204.05550 0.01480 0.00000 0.00000 0.00000 + C 4.09618 1.11264 -0.38938 -0.00590 0.00823 -0.00408 -16.04476 -659.60065 -1235.24998 -0.01733 0.00000 0.00000 0.00000 + C 6.54810 0.14578 10.36249 0.01551 -0.00719 0.00267 714.72376 1138.03234 839.97923 -0.00510 0.00000 0.00000 0.00000 + C 0.87664 0.14615 10.66715 -0.01074 0.02119 -0.02470 67.69448 -794.76802 178.67861 -0.00371 0.00000 0.00000 0.00000 + C 7.24971 1.38956 10.33203 0.01591 -0.02255 0.02201 -24.93238 565.09580 -734.64737 0.00952 0.00000 0.00000 0.00000 + C 0.15440 1.39289 10.52403 -0.00598 -0.01478 -0.00255 532.12725 -237.65849 -474.08125 -0.01605 0.00000 0.00000 0.00000 + C 2.01338 2.31003 -0.49115 -0.08026 0.01260 0.00468 491.27421 375.19267 237.12209 0.01367 0.00000 0.00000 0.00000 + C 4.76499 2.38610 -0.40645 0.04947 -0.05751 0.00728 -234.73884 -338.45210 -778.72345 0.01060 0.00000 0.00000 0.00000 + C 2.67567 3.51308 -0.40240 0.02731 0.05638 0.00219 -307.95828 -61.04345 793.64795 -0.00277 0.00000 0.00000 0.00000 + C 4.12385 3.59584 -0.34217 -0.05726 -0.02415 -0.00967 -22.53714 -740.87330 518.74952 0.02185 0.00000 0.00000 0.00000 + C 6.54097 2.59325 10.35271 0.02295 0.01979 -0.00900 923.75963 218.08983 -477.99294 0.00766 0.00000 0.00000 0.00000 + C 0.85086 2.62301 10.54769 0.02580 -0.02642 0.00229 -299.11274 233.48120 37.60304 0.01347 0.00000 0.00000 0.00000 + C 7.29979 3.82448 10.43566 -0.03641 0.01071 -0.00359 707.75237 -167.57475 -387.04855 -0.02165 0.00000 0.00000 0.00000 + C 0.19653 3.83507 10.55535 -0.03703 0.01549 0.00081 479.42830 -590.38719 1668.62282 0.01799 0.00000 0.00000 0.00000 +32 +time= 648.000 (fs) Energy= -186.53730 (Hartree) Temperature= 561.564 (Given Temp.= 617.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.24083 -0.12929 -0.48892 -0.02966 -0.05388 0.00901 13.17276 789.14956 476.67846 0.01059 0.00000 0.00000 0.00000 + C 0.55094 -0.19410 -0.49155 0.00284 0.02590 -0.01385 444.78400 -133.86535 564.66116 -0.00881 0.00000 0.00000 0.00000 + C 6.93075 1.02477 -0.52119 0.00055 0.09394 -0.00256 -323.98588 -1273.69067 151.11066 0.00250 0.00000 0.00000 0.00000 + C -0.16845 1.07954 -0.61969 -0.00170 -0.05453 0.02577 -107.40713 887.57410 530.92565 0.00217 0.00000 0.00000 0.00000 + C 2.28049 0.15072 10.57811 0.03230 0.00060 0.01239 693.18596 -130.78995 24.15086 0.00237 0.00000 0.00000 0.00000 + C 5.11499 0.14892 10.39706 0.03513 -0.00826 -0.01579 -843.80401 -623.80212 186.07058 0.00446 0.00000 0.00000 0.00000 + C 3.01022 1.39332 10.50643 -0.01730 -0.01332 -0.01119 391.98916 -237.36063 -525.75870 -0.00929 0.00000 0.00000 0.00000 + C 4.42933 1.37619 10.33950 -0.02674 -0.01166 0.01580 180.40027 -604.00010 962.62742 0.01046 0.00000 0.00000 0.00000 + C 6.19361 2.33996 -0.42948 0.02020 -0.03649 -0.01304 -565.21009 765.65985 -530.42967 -0.02350 0.00000 0.00000 0.00000 + C 0.51528 2.26190 -0.51557 0.04517 0.04376 -0.00669 -994.40176 8.70084 1121.10996 -0.01221 0.00000 0.00000 0.00000 + C 6.94543 3.52918 -0.48229 -0.02875 0.00901 0.00096 -107.80077 -88.40414 397.77074 0.00991 0.00000 0.00000 0.00000 + C -0.18101 3.50866 -0.49672 0.02491 -0.00373 -0.00049 -687.19757 -142.17522 -524.17885 0.01029 0.00000 0.00000 0.00000 + C 2.27617 2.61425 10.51652 0.01847 -0.00343 0.01488 377.59243 524.36504 -1575.09021 0.00277 0.00000 0.00000 0.00000 + C 5.12447 2.56954 10.29751 0.02122 0.04601 0.00517 -853.77935 -479.49716 1111.30985 0.00256 0.00000 0.00000 0.00000 + C 3.01766 3.82620 10.58227 -0.00525 0.01410 -0.02844 -408.14483 1042.46452 -143.65645 -0.00848 0.00000 0.00000 0.00000 + C 4.44928 3.83391 10.36533 -0.03297 -0.01718 0.02030 582.37466 363.69057 15.47295 -0.00644 0.00000 0.00000 0.00000 + C 1.98235 -0.16813 -0.44459 -0.01870 0.02135 -0.00025 -318.21265 -368.13500 -1021.78223 -0.02059 0.00000 0.00000 0.00000 + C 4.79904 -0.13571 -0.39095 0.02366 0.03746 -0.00244 -357.52391 364.77571 -136.93490 -0.01187 0.00000 0.00000 0.00000 + C 2.66966 1.14189 -0.44879 0.03143 -0.09213 0.00387 97.22822 464.58802 -1229.60063 0.01235 0.00000 0.00000 0.00000 + C 4.09576 1.10618 -0.40231 -0.00776 0.01367 -0.00296 -41.38725 -646.38729 -1292.22592 -0.01356 0.00000 0.00000 0.00000 + C 6.55613 0.15723 10.37128 0.00426 -0.01968 -0.00046 803.00711 1144.68401 878.54193 -0.01060 0.00000 0.00000 0.00000 + C 0.87689 0.13883 10.66795 -0.00523 0.02767 -0.02380 24.73388 -731.46289 80.82097 -0.00678 0.00000 0.00000 0.00000 + C 7.25012 1.39445 10.32537 0.02370 -0.02484 0.02435 41.09065 488.65901 -665.83194 0.01526 0.00000 0.00000 0.00000 + C 0.15964 1.38982 10.51903 -0.00885 -0.01484 -0.00229 524.22984 -307.45619 -499.99485 -0.01864 0.00000 0.00000 0.00000 + C 2.01508 2.31443 -0.48851 -0.08576 0.00847 0.00529 169.94493 440.29287 264.60162 0.01197 0.00000 0.00000 0.00000 + C 4.76464 2.38019 -0.41418 0.04719 -0.05358 0.00808 -34.51166 -591.04548 -773.20720 0.01257 0.00000 0.00000 0.00000 + C 2.67364 3.51482 -0.39412 0.02979 0.05400 -0.00027 -203.20830 173.85154 828.66108 0.00047 0.00000 0.00000 0.00000 + C 4.12121 3.58718 -0.33722 -0.05353 -0.01321 -0.01094 -263.86005 -866.33766 495.05945 0.01772 0.00000 0.00000 0.00000 + C 6.55147 2.59633 10.34740 0.00533 0.02100 -0.00823 1050.08312 308.31300 -531.14549 0.00650 0.00000 0.00000 0.00000 + C 0.84885 2.62431 10.54818 0.03551 -0.03412 0.00122 -200.42185 130.04153 48.59300 0.01515 0.00000 0.00000 0.00000 + C 7.30557 3.82320 10.43152 -0.03809 0.01765 -0.00005 577.68328 -127.98893 -414.51824 -0.02243 0.00000 0.00000 0.00000 + C 0.19993 3.82962 10.57261 -0.04122 0.02024 -0.00409 339.35678 -544.41139 1726.18891 0.02310 0.00000 0.00000 0.00000 +32 +time= 649.000 (fs) Energy= -186.53177 (Hartree) Temperature= 558.437 (Given Temp.= 616.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23972 -0.12341 -0.48362 -0.03549 -0.06693 0.00835 -111.07369 588.72182 530.36749 0.01335 0.00000 0.00000 0.00000 + C 0.55565 -0.19439 -0.48630 -0.00696 0.02635 -0.01670 471.36136 -29.41368 525.16472 -0.01136 0.00000 0.00000 0.00000 + C 6.92743 1.01556 -0.51973 0.00783 0.11224 -0.00327 -332.35577 -920.86352 145.42743 0.00362 0.00000 0.00000 0.00000 + C -0.16963 1.08642 -0.61312 -0.00380 -0.06602 0.02560 -118.12958 687.66288 656.83874 0.00125 0.00000 0.00000 0.00000 + C 2.28901 0.14940 10.57888 0.01928 0.00573 0.01179 851.75379 -132.55810 77.13570 0.00520 0.00000 0.00000 0.00000 + C 5.10775 0.14213 10.39832 0.05289 0.00068 -0.01398 -723.99355 -679.07173 125.92502 0.00539 0.00000 0.00000 0.00000 + C 3.01354 1.39031 10.50053 -0.01983 -0.00706 -0.01009 332.18167 -301.17120 -590.00978 -0.00948 0.00000 0.00000 0.00000 + C 4.43007 1.36946 10.35011 -0.02844 -0.00742 0.01354 73.96613 -672.91791 1060.84090 0.01445 0.00000 0.00000 0.00000 + C 6.18862 2.34633 -0.43551 0.02379 -0.04550 -0.01166 -498.96794 637.56483 -602.63816 -0.02420 0.00000 0.00000 0.00000 + C 0.50691 2.26383 -0.50427 0.05174 0.04598 -0.00935 -837.35988 192.92410 1130.03082 -0.00922 0.00000 0.00000 0.00000 + C 6.94311 3.52865 -0.47814 -0.03100 0.01309 -0.00037 -232.17958 -53.45191 415.01766 0.00883 0.00000 0.00000 0.00000 + C -0.18706 3.50704 -0.50215 0.02889 0.00174 0.00361 -605.19033 -162.52722 -543.41676 0.01017 0.00000 0.00000 0.00000 + C 2.28085 2.61952 10.50087 0.01443 -0.00672 0.01856 467.65700 527.23946 -1564.36222 -0.00316 0.00000 0.00000 0.00000 + C 5.11655 2.56652 10.30921 0.03607 0.04800 0.00242 -792.75973 -301.93580 1169.78457 -0.00391 0.00000 0.00000 0.00000 + C 3.01323 3.83756 10.57959 0.00428 0.00229 -0.02942 -443.67049 1136.09104 -267.81531 -0.00572 0.00000 0.00000 0.00000 + C 4.45391 3.83695 10.36634 -0.04230 -0.02563 0.02123 462.98164 303.46896 101.39531 -0.00365 0.00000 0.00000 0.00000 + C 1.97828 -0.17103 -0.45515 -0.01283 0.02737 0.00321 -407.32119 -290.53795 -1056.41104 -0.01802 0.00000 0.00000 0.00000 + C 4.79634 -0.13037 -0.39246 0.02182 0.02113 -0.00207 -269.90646 534.23610 -151.62544 -0.01408 0.00000 0.00000 0.00000 + C 2.67199 1.14282 -0.46132 0.02373 -0.08915 0.00433 232.49191 92.71752 -1253.75637 0.00889 0.00000 0.00000 0.00000 + C 4.09501 1.10008 -0.41578 -0.00843 0.01821 -0.00174 -75.39313 -610.23931 -1347.14957 -0.00828 0.00000 0.00000 0.00000 + C 6.56460 0.16822 10.38033 -0.00687 -0.03149 -0.00369 847.36723 1099.71382 905.67843 -0.01539 0.00000 0.00000 0.00000 + C 0.87693 0.13244 10.66779 0.00064 0.03242 -0.02258 3.55107 -639.28922 -16.43782 -0.00970 0.00000 0.00000 0.00000 + C 7.25154 1.39845 10.31951 0.03017 -0.02551 0.02625 142.01211 400.36522 -585.36275 0.02023 0.00000 0.00000 0.00000 + C 0.16468 1.38602 10.51377 -0.01069 -0.01419 -0.00190 504.29439 -379.95605 -526.00605 -0.02011 0.00000 0.00000 0.00000 + C 2.01323 2.31934 -0.48555 -0.08431 0.00210 0.00618 -184.87482 490.40438 295.63263 0.00855 0.00000 0.00000 0.00000 + C 4.76627 2.37183 -0.42183 0.04126 -0.04591 0.00888 162.66803 -835.71507 -764.64457 0.01376 0.00000 0.00000 0.00000 + C 2.67279 3.51889 -0.38557 0.02872 0.04738 -0.00302 -84.73898 406.53175 854.93694 0.00435 0.00000 0.00000 0.00000 + C 4.11624 3.57768 -0.33256 -0.04509 -0.00210 -0.01234 -497.56280 -950.39061 465.48620 0.01239 0.00000 0.00000 0.00000 + C 6.56254 2.60040 10.34157 -0.01158 0.02067 -0.00698 1107.07984 406.75059 -583.14134 0.00510 0.00000 0.00000 0.00000 + C 0.84828 2.62422 10.54873 0.04299 -0.03896 0.00005 -57.82867 -9.04791 55.42761 0.01605 0.00000 0.00000 0.00000 + C 7.30993 3.82262 10.42724 -0.03782 0.02389 0.00369 436.63129 -58.02629 -428.30146 -0.02209 0.00000 0.00000 0.00000 + C 0.20170 3.82485 10.59027 -0.04302 0.02328 -0.00898 177.30914 -477.27898 1765.98846 0.02679 0.00000 0.00000 0.00000 +32 +time= 650.000 (fs) Energy= -186.52806 (Hartree) Temperature= 564.208 (Given Temp.= 616.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23708 -0.12013 -0.47778 -0.03794 -0.07305 0.00746 -264.02647 327.11961 583.35617 0.01524 0.00000 0.00000 0.00000 + C 0.56023 -0.19359 -0.48157 -0.01743 0.02556 -0.01909 457.93481 80.36791 472.66976 -0.01318 0.00000 0.00000 0.00000 + C 6.92432 1.01076 -0.51837 0.01319 0.12195 -0.00385 -310.59618 -479.91828 136.60679 0.00390 0.00000 0.00000 0.00000 + C -0.17101 1.09075 -0.60525 -0.00468 -0.07190 0.02514 -138.08042 433.18569 786.56148 -0.00006 0.00000 0.00000 0.00000 + C 2.29862 0.14827 10.58017 0.00419 0.01162 0.01077 961.40837 -112.93072 129.34345 0.00796 0.00000 0.00000 0.00000 + C 5.10249 0.13514 10.39903 0.06684 0.00996 -0.01172 -525.97131 -699.02051 71.42800 0.00613 0.00000 0.00000 0.00000 + C 3.01614 1.38690 10.49400 -0.02100 -0.00054 -0.00868 259.94866 -340.96314 -652.18191 -0.00897 0.00000 0.00000 0.00000 + C 4.42964 1.36220 10.36164 -0.02721 -0.00175 0.01085 -43.10679 -726.68121 1153.44341 0.01724 0.00000 0.00000 0.00000 + C 6.18447 2.35101 -0.44223 0.02727 -0.05253 -0.01005 -415.72099 467.68325 -671.83172 -0.02319 0.00000 0.00000 0.00000 + C 0.50043 2.26775 -0.49298 0.05539 0.04407 -0.01203 -647.94669 392.70424 1128.73247 -0.00553 0.00000 0.00000 0.00000 + C 6.93940 3.52865 -0.47386 -0.03080 0.01609 -0.00163 -370.29306 -0.19412 427.46676 0.00750 0.00000 0.00000 0.00000 + C -0.19210 3.50543 -0.50762 0.03073 0.00805 0.00765 -504.05048 -160.66430 -546.42920 0.00949 0.00000 0.00000 0.00000 + C 2.28629 2.62469 10.48549 0.00968 -0.00982 0.02192 544.00439 516.69987 -1538.79935 -0.00903 0.00000 0.00000 0.00000 + C 5.10987 2.56542 10.32140 0.04730 0.04654 -0.00050 -667.74102 -110.26203 1219.26776 -0.01026 0.00000 0.00000 0.00000 + C 3.00882 3.84940 10.57558 0.01397 -0.01118 -0.02973 -440.59095 1183.84760 -400.42413 -0.00254 0.00000 0.00000 0.00000 + C 4.45691 3.83901 10.36828 -0.04915 -0.03240 0.02160 300.69421 205.92618 194.12527 -0.00054 0.00000 0.00000 0.00000 + C 1.97353 -0.17289 -0.46594 -0.00532 0.03234 0.00655 -474.92926 -185.20953 -1078.33223 -0.01418 0.00000 0.00000 0.00000 + C 4.79447 -0.12396 -0.39412 0.01861 0.00268 -0.00154 -187.26465 641.00260 -165.37322 -0.01538 0.00000 0.00000 0.00000 + C 2.67539 1.14003 -0.47410 0.01209 -0.07933 0.00475 340.03941 -278.96535 -1277.56235 0.00464 0.00000 0.00000 0.00000 + C 4.09388 1.09454 -0.42977 -0.00793 0.02169 -0.00046 -113.38526 -554.14862 -1399.63369 -0.00194 0.00000 0.00000 0.00000 + C 6.57307 0.17826 10.38954 -0.01708 -0.04189 -0.00701 846.92216 1004.24843 920.61165 -0.01921 0.00000 0.00000 0.00000 + C 0.87699 0.12720 10.66667 0.00624 0.03508 -0.02106 6.36424 -524.45340 -111.83803 -0.01221 0.00000 0.00000 0.00000 + C 7.25428 1.40152 10.31457 0.03457 -0.02442 0.02762 273.58355 306.56141 -494.61255 0.02400 0.00000 0.00000 0.00000 + C 0.16944 1.38149 10.50825 -0.01143 -0.01274 -0.00138 476.25909 -452.36985 -551.60151 -0.02032 0.00000 0.00000 0.00000 + C 2.00778 2.32450 -0.48223 -0.07649 -0.00559 0.00712 -545.52624 515.71635 331.58293 0.00364 0.00000 0.00000 0.00000 + C 4.76968 2.36127 -0.42936 0.03203 -0.03495 0.00967 341.58654 -1056.77730 -752.91274 0.01405 0.00000 0.00000 0.00000 + C 2.67312 3.52508 -0.37686 0.02394 0.03693 -0.00607 33.13913 619.34830 871.00212 0.00865 0.00000 0.00000 0.00000 + C 4.10920 3.56776 -0.32827 -0.03276 0.00795 -0.01385 -703.84164 -991.10400 429.30286 0.00635 0.00000 0.00000 0.00000 + C 6.57349 2.60547 10.33525 -0.02658 0.01842 -0.00524 1095.53885 507.29657 -632.01125 0.00347 0.00000 0.00000 0.00000 + C 0.84949 2.62249 10.54931 0.04747 -0.04013 -0.00112 120.94327 -173.11379 57.55304 0.01610 0.00000 0.00000 0.00000 + C 7.31286 3.82302 10.42297 -0.03585 0.02910 0.00755 292.29565 40.47674 -427.09429 -0.02043 0.00000 0.00000 0.00000 + C 0.20172 3.82090 10.60815 -0.04188 0.02412 -0.01387 2.40907 -395.40859 1787.58425 0.02861 0.00000 0.00000 0.00000 +32 +time= 651.000 (fs) Energy= -186.52669 (Hartree) Temperature= 585.915 (Given Temp.= 616.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.23276 -0.11982 -0.47144 -0.03598 -0.07078 0.00618 -432.56263 31.08949 634.63960 0.01602 0.00000 0.00000 0.00000 + C 0.56423 -0.19168 -0.47748 -0.02794 0.02370 -0.02095 400.26318 190.57624 408.53675 -0.01414 0.00000 0.00000 0.00000 + C 6.92167 1.01092 -0.51712 0.01514 0.12152 -0.00413 -265.73484 16.52559 125.10055 0.00302 0.00000 0.00000 0.00000 + C -0.17263 1.09220 -0.59606 -0.00408 -0.07149 0.02440 -162.47234 145.60825 919.14323 -0.00157 0.00000 0.00000 0.00000 + C 2.30874 0.14759 10.58196 -0.01188 0.01786 0.00936 1011.83006 -67.91881 179.05450 0.01053 0.00000 0.00000 0.00000 + C 5.09987 0.12833 10.39928 0.07607 0.01857 -0.00915 -262.82735 -680.97752 24.60273 0.00647 0.00000 0.00000 0.00000 + C 3.01795 1.38335 10.48690 -0.02080 0.00595 -0.00697 180.49094 -354.84717 -710.90365 -0.00781 0.00000 0.00000 0.00000 + C 4.42805 1.35461 10.37402 -0.02295 0.00500 0.00768 -158.98861 -758.80058 1238.42412 0.01878 0.00000 0.00000 0.00000 + C 6.18131 2.35364 -0.44960 0.03062 -0.05727 -0.00820 -315.22542 262.74501 -736.95838 -0.02051 0.00000 0.00000 0.00000 + C 0.49606 2.27367 -0.48181 0.05589 0.03770 -0.01471 -437.12371 591.40864 1116.68208 -0.00150 0.00000 0.00000 0.00000 + C 6.93428 3.52932 -0.46951 -0.02816 0.01775 -0.00287 -512.41839 67.47727 435.20224 0.00615 0.00000 0.00000 0.00000 + C -0.19602 3.50411 -0.51295 0.03021 0.01480 0.01160 -392.01335 -132.29248 -532.84118 0.00838 0.00000 0.00000 0.00000 + C 2.29232 2.62962 10.47050 0.00455 -0.01269 0.02493 603.26336 493.01289 -1499.05451 -0.01445 0.00000 0.00000 0.00000 + C 5.10495 2.56623 10.33399 0.05455 0.04162 -0.00340 -491.61079 81.67171 1258.75956 -0.01610 0.00000 0.00000 0.00000 + C 3.00485 3.86118 10.57019 0.02326 -0.02563 -0.02929 -396.85278 1177.23067 -539.06225 0.00097 0.00000 0.00000 0.00000 + C 4.45796 3.83978 10.37120 -0.05271 -0.03641 0.02137 104.27946 76.71725 291.61325 0.00263 0.00000 0.00000 0.00000 + C 1.96839 -0.17344 -0.47681 0.00336 0.03587 0.00975 -513.49978 -55.51309 -1087.52636 -0.00942 0.00000 0.00000 0.00000 + C 4.79332 -0.11722 -0.39589 0.01449 -0.01617 -0.00093 -115.39638 674.15005 -177.44107 -0.01557 0.00000 0.00000 0.00000 + C 2.67941 1.13381 -0.48711 -0.00219 -0.06427 0.00533 402.47048 -622.05357 -1301.13054 -0.00004 0.00000 0.00000 0.00000 + C 4.09237 1.08972 -0.44427 -0.00639 0.02378 0.00082 -150.59778 -481.82424 -1449.27715 0.00487 0.00000 0.00000 0.00000 + C 6.58111 0.18689 10.39877 -0.02585 -0.05005 -0.01026 803.98236 862.36179 922.56182 -0.02180 0.00000 0.00000 0.00000 + C 0.87732 0.12325 10.66463 0.01093 0.03540 -0.01921 32.84114 -394.80043 -204.19585 -0.01406 0.00000 0.00000 0.00000 + C 7.25856 1.40366 10.31061 0.03628 -0.02163 0.02853 428.28075 214.34847 -395.29282 0.02625 0.00000 0.00000 0.00000 + C 0.17389 1.37628 10.50249 -0.01092 -0.01044 -0.00073 444.44191 -521.33971 -576.19889 -0.01919 0.00000 0.00000 0.00000 + C 1.99892 2.32959 -0.47850 -0.06340 -0.01325 0.00793 -885.77028 509.81723 372.85317 -0.00228 0.00000 0.00000 0.00000 + C 4.77456 2.34887 -0.43674 0.02012 -0.02158 0.01049 487.91481 -1239.76095 -737.87871 0.01341 0.00000 0.00000 0.00000 + C 2.67447 3.53304 -0.36810 0.01560 0.02356 -0.00938 134.94066 795.76623 875.23112 0.01303 0.00000 0.00000 0.00000 + C 4.10054 3.55785 -0.32441 -0.01747 0.01612 -0.01539 -865.58947 -991.44503 385.75201 0.00014 0.00000 0.00000 0.00000 + C 6.58371 2.61149 10.32850 -0.03881 0.01416 -0.00312 1021.14680 602.06036 -675.58230 0.00158 0.00000 0.00000 0.00000 + C 0.85273 2.61901 10.54985 0.04847 -0.03739 -0.00219 324.66437 -347.76114 54.83177 0.01528 0.00000 0.00000 0.00000 + C 7.31437 3.82467 10.41887 -0.03251 0.03293 0.01136 151.50233 164.22385 -409.89418 -0.01734 0.00000 0.00000 0.00000 + C 0.19999 3.81782 10.62605 -0.03759 0.02273 -0.01886 -173.62869 -307.45628 1790.24936 0.02826 0.00000 0.00000 0.00000 +32 +time= 652.000 (fs) Energy= -186.52730 (Hartree) Temperature= 624.997 (Given Temp.= 615.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.22677 -0.12248 -0.46461 -0.02963 -0.06020 0.00451 -598.74448 -265.51180 682.46022 0.01568 0.00000 0.00000 0.00000 + C 0.56720 -0.18871 -0.47414 -0.03762 0.02091 -0.02219 296.54178 296.81851 334.48168 -0.01421 0.00000 0.00000 0.00000 + C 6.91956 1.01620 -0.51600 0.01356 0.11089 -0.00399 -211.20255 528.16626 112.03429 0.00096 0.00000 0.00000 0.00000 + C -0.17448 1.09070 -0.58553 -0.00214 -0.06489 0.02336 -185.20201 -150.03177 1053.39512 -0.00311 0.00000 0.00000 0.00000 + C 2.31870 0.14764 10.58421 -0.02770 0.02370 0.00752 996.70000 4.85181 224.56837 0.01270 0.00000 0.00000 0.00000 + C 5.10035 0.12207 10.39915 0.07977 0.02542 -0.00632 48.06864 -626.31900 -13.01113 0.00618 0.00000 0.00000 0.00000 + C 3.01894 1.37993 10.47925 -0.01930 0.01218 -0.00502 99.21955 -342.03515 -764.67021 -0.00604 0.00000 0.00000 0.00000 + C 4.42544 1.34697 10.38716 -0.01583 0.01231 0.00413 -260.97163 -763.89739 1313.34636 0.01914 0.00000 0.00000 0.00000 + C 6.17934 2.35395 -0.45756 0.03365 -0.05939 -0.00616 -197.26512 30.94419 -796.81668 -0.01639 0.00000 0.00000 0.00000 + C 0.49388 2.28137 -0.47088 0.05317 0.02728 -0.01734 -217.09528 770.31413 1093.23775 0.00257 0.00000 0.00000 0.00000 + C 6.92780 3.53077 -0.46513 -0.02322 0.01781 -0.00412 -648.47363 144.46967 438.11222 0.00486 0.00000 0.00000 0.00000 + C -0.19881 3.50336 -0.51797 0.02743 0.02159 0.01537 -278.41738 -74.59609 -502.39669 0.00692 0.00000 0.00000 0.00000 + C 2.29876 2.63419 10.45604 -0.00068 -0.01526 0.02753 643.18311 456.62715 -1445.80276 -0.01905 0.00000 0.00000 0.00000 + C 5.10216 2.56883 10.34687 0.05786 0.03378 -0.00621 -279.08180 259.52763 1287.76359 -0.02105 0.00000 0.00000 0.00000 + C 3.00173 3.87227 10.56339 0.03138 -0.03997 -0.02811 -312.69408 1109.93813 -680.78746 0.00465 0.00000 0.00000 0.00000 + C 4.45682 3.83904 10.37511 -0.05231 -0.03680 0.02057 -113.81240 -73.77118 391.51257 0.00564 0.00000 0.00000 0.00000 + C 1.96322 -0.17251 -0.48765 0.01238 0.03755 0.01274 -517.02586 93.44169 -1083.92916 -0.00417 0.00000 0.00000 0.00000 + C 4.79273 -0.11092 -0.39777 0.00964 -0.03387 -0.00031 -58.40482 629.33903 -187.44083 -0.01465 0.00000 0.00000 0.00000 + C 2.68348 1.12467 -0.50034 -0.01743 -0.04597 0.00624 407.11528 -913.73331 -1323.46283 -0.00478 0.00000 0.00000 0.00000 + C 4.09054 1.08573 -0.45922 -0.00406 0.02421 0.00212 -182.64892 -398.38615 -1495.68118 0.01153 0.00000 0.00000 0.00000 + C 6.58834 0.19370 10.40788 -0.03271 -0.05533 -0.01342 722.94098 681.53525 911.14831 -0.02303 0.00000 0.00000 0.00000 + C 0.87812 0.12065 10.66171 0.01431 0.03328 -0.01700 79.96881 -259.52071 -292.02077 -0.01506 0.00000 0.00000 0.00000 + C 7.26452 1.40497 10.30773 0.03492 -0.01754 0.02891 595.62370 130.76253 -288.91313 0.02685 0.00000 0.00000 0.00000 + C 0.17803 1.37045 10.49650 -0.00929 -0.00724 0.00006 413.80979 -583.17972 -599.10656 -0.01672 0.00000 0.00000 0.00000 + C 1.98709 2.33431 -0.47431 -0.04639 -0.01976 0.00844 -1182.88870 471.63953 419.03195 -0.00850 0.00000 0.00000 0.00000 + C 4.78046 2.33514 -0.44393 0.00661 -0.00686 0.01128 589.31821 -1373.17311 -719.14554 0.01194 0.00000 0.00000 0.00000 + C 2.67652 3.54226 -0.35945 0.00434 0.00854 -0.01286 205.18634 922.24918 865.92615 0.01706 0.00000 0.00000 0.00000 + C 4.09086 3.54827 -0.32107 -0.00038 0.02217 -0.01695 -968.82026 -957.74902 334.29672 -0.00570 0.00000 0.00000 0.00000 + C 6.59264 2.61832 10.32138 -0.04785 0.00803 -0.00061 893.07005 682.32632 -711.93585 -0.00064 0.00000 0.00000 0.00000 + C 0.85813 2.61384 10.55033 0.04586 -0.03098 -0.00302 539.69435 -516.98123 47.49990 0.01364 0.00000 0.00000 0.00000 + C 7.31457 3.82775 10.41510 -0.02811 0.03499 0.01498 20.00554 308.38351 -376.22779 -0.01283 0.00000 0.00000 0.00000 + C 0.19661 3.81560 10.64378 -0.03031 0.01940 -0.02405 -337.69717 -222.44891 1772.53335 0.02562 0.00000 0.00000 0.00000 +32 +time= 653.000 (fs) Energy= -186.52871 (Hartree) Temperature= 676.665 (Given Temp.= 615.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.21933 -0.12776 -0.45736 -0.01995 -0.04305 0.00237 -743.93172 -527.80517 724.83946 0.01448 0.00000 0.00000 0.00000 + C 0.56868 -0.18476 -0.47161 -0.04547 0.01733 -0.02277 148.52132 394.96459 252.64376 -0.01348 0.00000 0.00000 0.00000 + C 6.91794 1.02633 -0.51501 0.00937 0.09145 -0.00341 -161.43556 1012.66597 99.09893 -0.00201 0.00000 0.00000 0.00000 + C -0.17649 1.08642 -0.57365 0.00058 -0.05281 0.02187 -200.55968 -428.06244 1187.79724 -0.00451 0.00000 0.00000 0.00000 + C 2.32785 0.14868 10.58685 -0.04190 0.02801 0.00534 914.45907 104.68225 263.89162 0.01423 0.00000 0.00000 0.00000 + C 5.10420 0.11666 10.39875 0.07761 0.02982 -0.00326 385.20208 -540.91732 -40.03515 0.00509 0.00000 0.00000 0.00000 + C 3.01915 1.37690 10.47113 -0.01664 0.01782 -0.00286 21.46306 -302.55873 -812.07992 -0.00376 0.00000 0.00000 0.00000 + C 4.42207 1.33959 10.40092 -0.00637 0.01949 0.00021 -336.48111 -738.34528 1375.81340 0.01844 0.00000 0.00000 0.00000 + C 6.17872 2.35177 -0.46607 0.03586 -0.05835 -0.00391 -62.50755 -217.74722 -850.09031 -0.01122 0.00000 0.00000 0.00000 + C 0.49388 2.29049 -0.46030 0.04728 0.01388 -0.01979 -0.95294 911.48942 1057.84815 0.00648 0.00000 0.00000 0.00000 + C 6.92011 3.53301 -0.46077 -0.01634 0.01599 -0.00533 -768.37908 224.33049 435.84186 0.00361 0.00000 0.00000 0.00000 + C -0.20053 3.50350 -0.52252 0.02268 0.02791 0.01888 -172.60666 13.64420 -455.03905 0.00509 0.00000 0.00000 0.00000 + C 2.30538 2.63827 10.44224 -0.00566 -0.01746 0.02972 662.42107 408.14243 -1379.69143 -0.02253 0.00000 0.00000 0.00000 + C 5.10171 2.57293 10.35993 0.05756 0.02371 -0.00884 -45.30859 410.50194 1305.87587 -0.02478 0.00000 0.00000 0.00000 + C 2.99981 3.88207 10.55516 0.03743 -0.05269 -0.02613 -191.45891 979.97842 -822.38215 0.00828 0.00000 0.00000 0.00000 + C 4.45344 3.83673 10.38003 -0.04749 -0.03315 0.01914 -337.69731 -231.07826 491.46928 0.00834 0.00000 0.00000 0.00000 + C 1.95839 -0.16996 -0.49833 0.02065 0.03697 0.01548 -482.70524 254.56013 -1067.57630 0.00111 0.00000 0.00000 0.00000 + C 4.79254 -0.10584 -0.39972 0.00410 -0.04897 0.00017 -19.85518 508.52467 -195.21233 -0.01269 0.00000 0.00000 0.00000 + C 2.68696 1.11329 -0.51377 -0.03186 -0.02619 0.00752 347.82627 -1138.44085 -1342.67784 -0.00921 0.00000 0.00000 0.00000 + C 4.08848 1.08263 -0.47460 -0.00126 0.02266 0.00348 -205.99341 -310.24941 -1538.14915 0.01739 0.00000 0.00000 0.00000 + C 6.59444 0.19843 10.41674 -0.03728 -0.05710 -0.01644 610.23417 472.25676 885.99188 -0.02283 0.00000 0.00000 0.00000 + C 0.87955 0.11937 10.65797 0.01619 0.02883 -0.01442 142.92771 -128.48365 -373.54289 -0.01507 0.00000 0.00000 0.00000 + C 7.27215 1.40558 10.30595 0.03029 -0.01267 0.02884 762.96565 61.50138 -177.25549 0.02578 0.00000 0.00000 0.00000 + C 0.18192 1.36411 10.49031 -0.00658 -0.00308 0.00097 388.97620 -633.64604 -619.44752 -0.01298 0.00000 0.00000 0.00000 + C 1.97290 2.33836 -0.46963 -0.02679 -0.02425 0.00849 -1418.60485 404.75588 468.91354 -0.01428 0.00000 0.00000 0.00000 + C 4.78683 2.32065 -0.45089 -0.00714 0.00795 0.01196 637.37480 -1449.20753 -696.44232 0.00981 0.00000 0.00000 0.00000 + C 2.67883 3.55216 -0.35103 -0.00878 -0.00668 -0.01641 230.48877 989.84416 841.56194 0.02025 0.00000 0.00000 0.00000 + C 4.08082 3.53930 -0.31832 0.01707 0.02612 -0.01837 -1003.70260 -897.41930 274.48671 -0.01083 0.00000 0.00000 0.00000 + C 6.59986 2.62571 10.31399 -0.05347 0.00050 0.00222 722.50455 739.52930 -738.98221 -0.00319 0.00000 0.00000 0.00000 + C 0.86564 2.60719 10.55069 0.03991 -0.02176 -0.00357 751.09552 -665.04143 36.42104 0.01128 0.00000 0.00000 0.00000 + C 7.31360 3.83241 10.41184 -0.02307 0.03483 0.01828 -97.52748 466.14312 -326.15708 -0.00707 0.00000 0.00000 0.00000 + C 0.19184 3.81411 10.66110 -0.02054 0.01482 -0.02937 -476.75237 -148.51248 1732.26645 0.02078 0.00000 0.00000 0.00000 +32 +time= 654.000 (fs) Energy= -186.52945 (Hartree) Temperature= 731.726 (Given Temp.= 615.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.21080 -0.13502 -0.44977 -0.00861 -0.02210 -0.00013 -852.95810 -726.63958 759.28757 0.01277 0.00000 0.00000 0.00000 + C 0.56831 -0.17995 -0.46996 -0.05050 0.01294 -0.02270 -37.63387 481.16504 165.42718 -0.01207 0.00000 0.00000 0.00000 + C 6.91667 1.04064 -0.51413 0.00442 0.06559 -0.00239 -127.47794 1431.39633 88.10559 -0.00541 0.00000 0.00000 0.00000 + C -0.17854 1.07978 -0.56045 0.00322 -0.03649 0.01983 -204.90134 -664.56762 1319.86126 -0.00564 0.00000 0.00000 0.00000 + C 2.33554 0.15094 10.58980 -0.05315 0.02964 0.00280 769.18995 226.00560 295.26872 0.01481 0.00000 0.00000 0.00000 + C 5.11144 0.11232 10.39820 0.06962 0.03155 -0.00003 724.54612 -433.80315 -55.08572 0.00322 0.00000 0.00000 0.00000 + C 3.01867 1.37453 10.46261 -0.01296 0.02259 -0.00046 -47.76746 -237.85646 -851.54875 -0.00106 0.00000 0.00000 0.00000 + C 4.41833 1.33277 10.41515 0.00471 0.02584 -0.00403 -374.64865 -681.32242 1423.17990 0.01682 0.00000 0.00000 0.00000 + C 6.17958 2.34707 -0.47502 0.03648 -0.05367 -0.00146 86.16371 -470.43188 -895.24598 -0.00545 0.00000 0.00000 0.00000 + C 0.49585 2.30049 -0.45020 0.03841 -0.00094 -0.02179 197.81978 1000.67389 1010.38501 0.01011 0.00000 0.00000 0.00000 + C 6.91148 3.53600 -0.45649 -0.00793 0.01234 -0.00654 -863.05010 299.14056 428.13650 0.00228 0.00000 0.00000 0.00000 + C -0.20136 3.50481 -0.52643 0.01651 0.03317 0.02201 -83.09741 131.44265 -391.05401 0.00285 0.00000 0.00000 0.00000 + C 2.31199 2.64175 10.42923 -0.01013 -0.01930 0.03143 660.99899 348.53810 -1301.37456 -0.02463 0.00000 0.00000 0.00000 + C 5.10366 2.57817 10.37305 0.05414 0.01245 -0.01130 195.18716 524.08103 1312.84895 -0.02710 0.00000 0.00000 0.00000 + C 2.99941 3.88999 10.54556 0.04039 -0.06214 -0.02336 -40.56469 791.58902 -960.02524 0.01154 0.00000 0.00000 0.00000 + C 4.44795 3.83295 10.38591 -0.03819 -0.02567 0.01716 -548.79010 -378.24524 588.53998 0.01065 0.00000 0.00000 0.00000 + C 1.95427 -0.16578 -0.50871 0.02693 0.03385 0.01798 -412.20193 418.62318 -1038.59707 0.00606 0.00000 0.00000 0.00000 + C 4.79250 -0.10264 -0.40173 -0.00215 -0.06041 0.00046 -3.30225 319.84220 -201.08491 -0.00989 0.00000 0.00000 0.00000 + C 2.68922 1.10042 -0.52734 -0.04378 -0.00621 0.00915 225.62976 -1287.01259 -1356.44519 -0.01298 0.00000 0.00000 0.00000 + C 4.08630 1.08038 -0.49036 0.00146 0.01899 0.00497 -218.23678 -225.43353 -1575.52469 0.02193 0.00000 0.00000 0.00000 + C 6.59918 0.20091 10.42521 -0.03936 -0.05511 -0.01921 474.10486 248.16599 846.81464 -0.02121 0.00000 0.00000 0.00000 + C 0.88170 0.11925 10.65351 0.01650 0.02235 -0.01150 215.81550 -11.60637 -446.81505 -0.01404 0.00000 0.00000 0.00000 + C 7.28131 1.40569 10.30533 0.02262 -0.00765 0.02834 916.09828 10.33866 -61.98782 0.02315 0.00000 0.00000 0.00000 + C 0.18566 1.35743 10.48394 -0.00304 0.00192 0.00197 374.45402 -667.98491 -636.30348 -0.00814 0.00000 0.00000 0.00000 + C 1.95711 2.34152 -0.46442 -0.00579 -0.02648 0.00807 -1579.16185 316.49506 520.45896 -0.01899 0.00000 0.00000 0.00000 + C 4.79312 2.30600 -0.45759 -0.01980 0.02192 0.01239 628.88640 -1464.75234 -669.72045 0.00727 0.00000 0.00000 0.00000 + C 2.68084 3.56211 -0.34302 -0.02226 -0.02080 -0.01984 201.38535 995.22825 800.99863 0.02218 0.00000 0.00000 0.00000 + C 4.07116 3.53112 -0.31626 0.03339 0.02827 -0.01966 -965.86755 -817.89877 206.53633 -0.01504 0.00000 0.00000 0.00000 + C 6.60508 2.63338 10.30644 -0.05559 -0.00760 0.00538 522.11270 766.65221 -754.64698 -0.00605 0.00000 0.00000 0.00000 + C 0.87508 2.59940 10.55092 0.03108 -0.01077 -0.00385 944.27509 -778.98037 22.62517 0.00837 0.00000 0.00000 0.00000 + C 7.31162 3.83870 10.40924 -0.01763 0.03203 0.02114 -197.79842 628.35999 -260.33393 -0.00036 0.00000 0.00000 0.00000 + C 0.18605 3.81320 10.67777 -0.00904 0.00986 -0.03467 -579.20922 -91.20253 1667.31945 0.01402 0.00000 0.00000 0.00000 +32 +time= 655.000 (fs) Energy= -186.52814 (Hartree) Temperature= 779.498 (Given Temp.= 614.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.20163 -0.14346 -0.44193 0.00268 -0.00025 -0.00285 -917.04816 -843.26065 783.55585 0.01091 0.00000 0.00000 0.00000 + C 0.56580 -0.17444 -0.46920 -0.05188 0.00786 -0.02202 -251.05599 551.27323 75.41061 -0.01012 0.00000 0.00000 0.00000 + C 6.91554 1.05818 -0.51332 0.00055 0.03566 -0.00104 -113.08551 1753.83726 80.92542 -0.00856 0.00000 0.00000 0.00000 + C -0.18052 1.07138 -0.54599 0.00499 -0.01728 0.01712 -198.06391 -839.65152 1446.33996 -0.00645 0.00000 0.00000 0.00000 + C 2.34125 0.15452 10.59297 -0.06035 0.02761 -0.00016 571.03096 357.94155 316.67228 0.01429 0.00000 0.00000 0.00000 + C 5.12185 0.10917 10.39762 0.05619 0.03085 0.00338 1040.82445 -315.40726 -57.02938 0.00079 0.00000 0.00000 0.00000 + C 3.01764 1.37302 10.45380 -0.00844 0.02610 0.00204 -103.77114 -150.70786 -881.38357 0.00188 0.00000 0.00000 0.00000 + C 4.41466 1.32682 10.42968 0.01655 0.03098 -0.00841 -367.12405 -595.00260 1452.80265 0.01438 0.00000 0.00000 0.00000 + C 6.18200 2.33995 -0.48432 0.03464 -0.04477 0.00119 242.27896 -711.33934 -930.67841 0.00051 0.00000 0.00000 0.00000 + C 0.49951 2.31079 -0.44068 0.02679 -0.01546 -0.02329 365.67765 1029.46985 951.86735 0.01333 0.00000 0.00000 0.00000 + C 6.90224 3.53961 -0.45235 0.00152 0.00701 -0.00778 -924.60631 360.79483 414.61995 0.00078 0.00000 0.00000 0.00000 + C -0.20153 3.50756 -0.52954 0.00959 0.03673 0.02473 -16.42131 275.13362 -311.37425 0.00014 0.00000 0.00000 0.00000 + C 2.31839 2.64454 10.41711 -0.01375 -0.02068 0.03258 640.03990 278.86802 -1211.91424 -0.02518 0.00000 0.00000 0.00000 + C 5.10795 2.58411 10.38614 0.04808 0.00094 -0.01355 429.09733 593.53651 1308.31103 -0.02792 0.00000 0.00000 0.00000 + C 3.00068 3.89555 10.53467 0.03945 -0.06696 -0.01976 127.82145 556.35523 -1089.60460 0.01411 0.00000 0.00000 0.00000 + C 4.44068 3.82796 10.39271 -0.02466 -0.01540 0.01460 -727.23104 -498.49649 679.88755 0.01257 0.00000 0.00000 0.00000 + C 1.95115 -0.16003 -0.51868 0.03014 0.02796 0.02027 -312.50320 574.59075 -997.04763 0.01044 0.00000 0.00000 0.00000 + C 4.79238 -0.10188 -0.40379 -0.00894 -0.06756 0.00044 -12.42478 76.46730 -205.74148 -0.00656 0.00000 0.00000 0.00000 + C 2.68971 1.08687 -0.54096 -0.05177 0.01318 0.01102 49.04754 -1355.22047 -1362.39842 -0.01576 0.00000 0.00000 0.00000 + C 4.08411 1.07885 -0.50642 0.00362 0.01323 0.00667 -219.22809 -153.01232 -1606.20373 0.02479 0.00000 0.00000 0.00000 + C 6.60242 0.20116 10.43314 -0.03872 -0.04926 -0.02162 324.22021 24.73151 793.75911 -0.01827 0.00000 0.00000 0.00000 + C 0.88463 0.12007 10.64841 0.01541 0.01437 -0.00829 292.22773 81.92672 -509.77595 -0.01196 0.00000 0.00000 0.00000 + C 7.29172 1.40547 10.30588 0.01228 -0.00307 0.02748 1041.10945 -21.47552 55.06254 0.01912 0.00000 0.00000 0.00000 + C 0.18940 1.35061 10.47745 0.00102 0.00765 0.00310 373.91463 -681.77942 -648.86064 -0.00249 0.00000 0.00000 0.00000 + C 1.94056 2.34368 -0.45871 0.01561 -0.02669 0.00710 -1655.15078 215.57880 571.35835 -0.02220 0.00000 0.00000 0.00000 + C 4.79878 2.29179 -0.46398 -0.03014 0.03427 0.01251 566.25923 -1420.55065 -639.58145 0.00453 0.00000 0.00000 0.00000 + C 2.68199 3.57151 -0.33558 -0.03433 -0.03286 -0.02302 114.44287 940.40385 743.79518 0.02247 0.00000 0.00000 0.00000 + C 4.06259 3.52386 -0.31495 0.04699 0.02892 -0.02071 -857.14442 -725.86747 130.63760 -0.01826 0.00000 0.00000 0.00000 + C 6.60814 2.64098 10.29887 -0.05430 -0.01553 0.00887 305.61013 759.79956 -756.72988 -0.00909 0.00000 0.00000 0.00000 + C 0.88614 2.59090 10.55099 0.02005 0.00074 -0.00392 1105.76319 -849.72004 7.17537 0.00512 0.00000 0.00000 0.00000 + C 7.30883 3.84653 10.40744 -0.01199 0.02622 0.02345 -278.35054 783.51936 -180.02042 0.00685 0.00000 0.00000 0.00000 + C 0.17969 3.81267 10.69353 0.00317 0.00532 -0.03985 -636.15642 -52.73635 1576.16325 0.00581 0.00000 0.00000 0.00000 +32 +time= 656.000 (fs) Energy= -186.52375 (Hartree) Temperature= 810.272 (Given Temp.= 614.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.19229 -0.15216 -0.43397 0.01265 0.02003 -0.00558 -934.39476 -870.59182 795.99745 0.00906 0.00000 0.00000 0.00000 + C 0.56103 -0.16842 -0.46935 -0.04913 0.00217 -0.02081 -476.73645 601.49891 -14.73571 -0.00774 0.00000 0.00000 0.00000 + C 6.91439 1.07777 -0.51253 -0.00069 0.00352 0.00058 -114.28905 1958.30255 79.03345 -0.01077 0.00000 0.00000 0.00000 + C -0.18235 1.06200 -0.53036 0.00527 0.00344 0.01368 -183.29131 -938.39795 1563.30523 -0.00700 0.00000 0.00000 0.00000 + C 2.34461 0.15937 10.59623 -0.06281 0.02162 -0.00355 335.42467 485.03993 325.84399 0.01264 0.00000 0.00000 0.00000 + C 5.13494 0.10721 10.39718 0.03816 0.02841 0.00685 1309.21755 -195.67400 -44.66348 -0.00191 0.00000 0.00000 0.00000 + C 3.01621 1.37256 10.44480 -0.00327 0.02807 0.00471 -142.45708 -45.77901 -900.32843 0.00483 0.00000 0.00000 0.00000 + C 4.41157 1.32199 10.44430 0.02814 0.03459 -0.01282 -309.10330 -483.44751 1462.76841 0.01117 0.00000 0.00000 0.00000 + C 6.18595 2.33074 -0.49387 0.02948 -0.03129 0.00405 395.26162 -921.48534 -954.74354 0.00639 0.00000 0.00000 0.00000 + C 0.50441 2.32075 -0.43184 0.01277 -0.02816 -0.02414 489.58518 996.66494 883.70246 0.01601 0.00000 0.00000 0.00000 + C 6.89276 3.54362 -0.44840 0.01150 0.00041 -0.00895 -947.04659 401.52047 394.85242 -0.00105 0.00000 0.00000 0.00000 + C -0.20129 3.51194 -0.53172 0.00257 0.03798 0.02696 23.33174 437.97274 -217.29711 -0.00302 0.00000 0.00000 0.00000 + C 2.32441 2.64655 10.40598 -0.01638 -0.02154 0.03314 602.24476 200.74911 -1112.94078 -0.02412 0.00000 0.00000 0.00000 + C 5.11440 2.59027 10.39906 0.03978 -0.00993 -0.01563 644.37523 616.02396 1292.17646 -0.02727 0.00000 0.00000 0.00000 + C 3.00366 3.89848 10.52260 0.03420 -0.06632 -0.01537 297.43655 292.56667 -1206.61090 0.01576 0.00000 0.00000 0.00000 + C 4.43215 3.82217 10.40033 -0.00757 -0.00375 0.01155 -853.46328 -578.68211 762.35372 0.01414 0.00000 0.00000 0.00000 + C 1.94919 -0.15293 -0.52811 0.02947 0.01923 0.02242 -195.68803 709.94602 -943.05192 0.01411 0.00000 0.00000 0.00000 + C 4.79187 -0.10392 -0.40589 -0.01592 -0.07012 0.00003 -50.35636 -204.80647 -210.36729 -0.00296 0.00000 0.00000 0.00000 + C 2.68804 1.07345 -0.55455 -0.05490 0.03171 0.01306 -166.81893 -1342.12440 -1358.64194 -0.01726 0.00000 0.00000 0.00000 + C 4.08200 1.07782 -0.52270 0.00467 0.00578 0.00867 -210.86090 -102.23205 -1628.31138 0.02582 0.00000 0.00000 0.00000 + C 6.60414 0.19934 10.44042 -0.03536 -0.03983 -0.02362 171.72549 -181.31845 727.69174 -0.01410 0.00000 0.00000 0.00000 + C 0.88829 0.12152 10.64280 0.01308 0.00559 -0.00487 366.03635 144.85730 -560.53929 -0.00888 0.00000 0.00000 0.00000 + C 7.30297 1.40512 10.30761 0.00001 0.00074 0.02623 1125.13856 -35.00354 172.14862 0.01396 0.00000 0.00000 0.00000 + C 0.19330 1.34390 10.47089 0.00528 0.01386 0.00429 389.85052 -670.90050 -656.12041 0.00356 0.00000 0.00000 0.00000 + C 1.92415 2.34478 -0.45252 0.03653 -0.02524 0.00558 -1641.24719 110.26684 618.96852 -0.02373 0.00000 0.00000 0.00000 + C 4.80335 2.27858 -0.47005 -0.03735 0.04447 0.01227 457.35281 -1320.92788 -607.04966 0.00178 0.00000 0.00000 0.00000 + C 2.68173 3.57983 -0.32888 -0.04332 -0.04244 -0.02588 -26.13204 831.75446 670.29815 0.02087 0.00000 0.00000 0.00000 + C 4.05572 3.51759 -0.31448 0.05644 0.02839 -0.02150 -686.58159 -627.06658 47.70628 -0.02050 0.00000 0.00000 0.00000 + C 6.60901 2.64816 10.29144 -0.04978 -0.02245 0.01264 87.11469 718.30355 -743.11772 -0.01212 0.00000 0.00000 0.00000 + C 0.89838 2.58217 10.55090 0.00756 0.01181 -0.00387 1224.44777 -873.09580 -9.07823 0.00170 0.00000 0.00000 0.00000 + C 7.30546 3.85571 10.40657 -0.00628 0.01729 0.02511 -337.39693 918.08677 -87.21278 0.01401 0.00000 0.00000 0.00000 + C 0.17326 3.81235 10.70811 0.01512 0.00164 -0.04474 -642.67967 -32.02079 1457.96365 -0.00335 0.00000 0.00000 0.00000 +32 +time= 657.000 (fs) Energy= -186.51567 (Hartree) Temperature= 816.694 (Given Temp.= 614.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.18320 -0.16028 -0.42602 0.02064 0.03718 -0.00824 -908.77121 -812.08382 795.91092 0.00723 0.00000 0.00000 0.00000 + C 0.55406 -0.16214 -0.47038 -0.04227 -0.00388 -0.01915 -696.84576 628.33137 -102.55172 -0.00503 0.00000 0.00000 0.00000 + C 6.91319 1.09807 -0.51169 0.00138 -0.02947 0.00240 -120.52735 2030.63952 83.73595 -0.01145 0.00000 0.00000 0.00000 + C -0.18402 1.05248 -0.51369 0.00383 0.02445 0.00967 -166.57454 -951.48719 1666.54448 -0.00743 0.00000 0.00000 0.00000 + C 2.34542 0.16527 10.59943 -0.06031 0.01226 -0.00745 81.79999 590.01610 320.43808 0.01006 0.00000 0.00000 0.00000 + C 5.15002 0.10639 10.39700 0.01666 0.02504 0.01032 1507.76183 -82.18066 -17.31524 -0.00449 0.00000 0.00000 0.00000 + C 3.01461 1.37327 10.43572 0.00234 0.02817 0.00748 -160.33822 70.69759 -907.06537 0.00749 0.00000 0.00000 0.00000 + C 4.40956 1.31846 10.45882 0.03863 0.03673 -0.01710 -200.11160 -352.47782 1451.87806 0.00722 0.00000 0.00000 0.00000 + C 6.19126 2.31994 -0.50353 0.02051 -0.01320 0.00701 530.56544 -1079.78903 -965.88006 0.01202 0.00000 0.00000 0.00000 + C 0.50998 2.32983 -0.42376 -0.00299 -0.03799 -0.02431 557.56694 907.85251 808.32850 0.01792 0.00000 0.00000 0.00000 + C 6.88350 3.54777 -0.44471 0.02141 -0.00679 -0.01013 -926.60445 415.07237 368.82004 -0.00324 0.00000 0.00000 0.00000 + C -0.20095 3.51805 -0.53282 -0.00398 0.03645 0.02863 34.80514 610.21832 -110.64222 -0.00650 0.00000 0.00000 0.00000 + C 2.32992 2.64771 10.39591 -0.01785 -0.02176 0.03306 551.22302 116.32616 -1006.65552 -0.02151 0.00000 0.00000 0.00000 + C 5.12270 2.59619 10.41170 0.02967 -0.01941 -0.01744 830.21597 592.48680 1264.50709 -0.02527 0.00000 0.00000 0.00000 + C 3.00816 3.89871 10.50953 0.02493 -0.06039 -0.01026 449.63966 22.95720 -1306.58770 0.01632 0.00000 0.00000 0.00000 + C 4.42305 3.81606 10.40867 0.01201 0.00773 0.00812 -910.27362 -611.39031 833.14931 0.01534 0.00000 0.00000 0.00000 + C 1.94841 -0.14481 -0.53688 0.02463 0.00781 0.02439 -77.78561 811.52895 -876.76903 0.01708 0.00000 0.00000 0.00000 + C 4.79069 -0.10897 -0.40806 -0.02242 -0.06824 -0.00083 -118.60758 -504.94798 -216.50149 0.00074 0.00000 0.00000 0.00000 + C 2.68402 1.06096 -0.56798 -0.05272 0.04915 0.01511 -402.01080 -1248.48764 -1343.83024 -0.01738 0.00000 0.00000 0.00000 + C 4.08003 1.07701 -0.53910 0.00436 -0.00263 0.01096 -197.45612 -80.94285 -1639.81961 0.02502 0.00000 0.00000 0.00000 + C 6.60443 0.19581 10.44692 -0.02939 -0.02743 -0.02499 28.44141 -353.68333 649.92066 -0.00882 0.00000 0.00000 0.00000 + C 0.89260 0.12324 10.63683 0.00968 -0.00329 -0.00137 431.66136 172.59605 -597.48483 -0.00488 0.00000 0.00000 0.00000 + C 7.31455 1.40479 10.31048 -0.01317 0.00368 0.02465 1158.22159 -32.88557 287.19704 0.00801 0.00000 0.00000 0.00000 + C 0.19753 1.33758 10.46432 0.00925 0.02020 0.00557 423.46035 -632.43449 -657.44974 0.00953 0.00000 0.00000 0.00000 + C 1.90879 2.34486 -0.44591 0.05607 -0.02258 0.00354 -1536.18358 7.65007 660.50699 -0.02365 0.00000 0.00000 0.00000 + C 4.80650 2.26685 -0.47579 -0.04112 0.05211 0.01166 314.09296 -1173.13209 -573.46323 -0.00086 0.00000 0.00000 0.00000 + C 2.67964 3.58661 -0.32307 -0.04795 -0.04933 -0.02836 -208.61667 678.16902 581.34145 0.01732 0.00000 0.00000 0.00000 + C 4.05102 3.51233 -0.31489 0.06070 0.02693 -0.02199 -469.96378 -526.32727 -41.16196 -0.02180 0.00000 0.00000 0.00000 + C 6.60782 2.65461 10.28432 -0.04232 -0.02783 0.01660 -119.15228 645.27835 -711.97498 -0.01495 0.00000 0.00000 0.00000 + C 0.91131 2.57368 10.55064 -0.00563 0.02173 -0.00378 1292.12179 -849.16825 -25.65515 -0.00166 0.00000 0.00000 0.00000 + C 7.30172 3.86589 10.40672 -0.00051 0.00541 0.02605 -373.65800 1017.63554 15.48779 0.02057 0.00000 0.00000 0.00000 + C 0.16728 3.81209 10.72124 0.02594 -0.00090 -0.04924 -598.09628 -26.03763 1313.04172 -0.01295 0.00000 0.00000 0.00000 +32 +time= 658.000 (fs) Energy= -186.50393 (Hartree) Temperature= 795.055 (Given Temp.= 613.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.17473 -0.16707 -0.41818 0.02645 0.05008 -0.01068 -847.24018 -678.58480 783.20746 0.00527 0.00000 0.00000 0.00000 + C 0.54513 -0.15585 -0.47223 -0.03188 -0.00991 -0.01713 -893.19055 629.36318 -185.73339 -0.00206 0.00000 0.00000 0.00000 + C 6.91201 1.11770 -0.51073 0.00656 -0.06220 0.00447 -118.07927 1962.99339 96.03159 -0.01034 0.00000 0.00000 0.00000 + C -0.18557 1.04373 -0.49616 0.00099 0.04458 0.00534 -155.09239 -875.15332 1752.85025 -0.00779 0.00000 0.00000 0.00000 + C 2.34374 0.17185 10.60241 -0.05318 0.00081 -0.01181 -168.75615 657.65778 297.96770 0.00688 0.00000 0.00000 0.00000 + C 5.16621 0.10659 10.39726 -0.00699 0.02140 0.01361 1619.04385 20.51625 25.40112 -0.00661 0.00000 0.00000 0.00000 + C 3.01306 1.37517 10.42672 0.00822 0.02615 0.01038 -154.92190 190.73349 -900.72139 0.00952 0.00000 0.00000 0.00000 + C 4.40913 1.31638 10.47302 0.04704 0.03746 -0.02121 -43.72434 -208.20648 1420.04985 0.00262 0.00000 0.00000 0.00000 + C 6.19757 2.30829 -0.51316 0.00780 0.00889 0.00999 631.12398 -1164.81675 -963.13233 0.01719 0.00000 0.00000 0.00000 + C 0.51559 2.33757 -0.41647 -0.01949 -0.04437 -0.02389 560.36007 773.61375 728.57120 0.01885 0.00000 0.00000 0.00000 + C 6.87488 3.55175 -0.44134 0.03056 -0.01374 -0.01121 -862.34873 398.04061 336.42845 -0.00568 0.00000 0.00000 0.00000 + C -0.20076 3.52584 -0.53276 -0.00963 0.03185 0.02974 19.09506 779.77106 6.25711 -0.01008 0.00000 0.00000 0.00000 + C 2.33484 2.64800 10.38695 -0.01814 -0.02133 0.03240 491.55838 28.31992 -895.84743 -0.01749 0.00000 0.00000 0.00000 + C 5.13247 2.60147 10.42396 0.01814 -0.02704 -0.01896 977.39887 527.44469 1226.10690 -0.02206 0.00000 0.00000 0.00000 + C 3.01382 3.89641 10.49568 0.01260 -0.05022 -0.00462 566.50863 -229.53514 -1385.60391 0.01581 0.00000 0.00000 0.00000 + C 4.41420 3.81010 10.41757 0.03271 0.01773 0.00449 -884.96010 -595.79105 890.01642 0.01614 0.00000 0.00000 0.00000 + C 1.94865 -0.13615 -0.54487 0.01590 -0.00588 0.02615 23.30447 866.61606 -798.73849 0.01942 0.00000 0.00000 0.00000 + C 4.78853 -0.11702 -0.41032 -0.02766 -0.06223 -0.00206 -215.82277 -804.82946 -225.99670 0.00445 0.00000 0.00000 0.00000 + C 2.67768 1.05019 -0.58116 -0.04549 0.06538 0.01713 -634.02839 -1076.79715 -1317.53284 -0.01613 0.00000 0.00000 0.00000 + C 4.07818 1.07607 -0.55549 0.00262 -0.01110 0.01344 -184.60238 -94.15973 -1639.07368 0.02255 0.00000 0.00000 0.00000 + C 6.60349 0.19102 10.45255 -0.02112 -0.01296 -0.02568 -93.94971 -478.36775 562.97709 -0.00263 0.00000 0.00000 0.00000 + C 0.89744 0.12488 10.63063 0.00534 -0.01148 0.00198 484.09776 163.58326 -619.73894 -0.00012 0.00000 0.00000 0.00000 + C 7.32590 1.40461 10.31446 -0.02623 0.00574 0.02275 1134.86308 -18.37009 398.35213 0.00164 0.00000 0.00000 0.00000 + C 0.20227 1.33193 10.45780 0.01240 0.02624 0.00686 473.86794 -565.16230 -652.26909 0.01486 0.00000 0.00000 0.00000 + C 1.89535 2.34399 -0.43898 0.07319 -0.01923 0.00102 -1343.42869 -86.78187 693.42089 -0.02215 0.00000 0.00000 0.00000 + C 4.80800 2.25698 -0.48119 -0.04153 0.05689 0.01067 150.39616 -986.98069 -540.44151 -0.00332 0.00000 0.00000 0.00000 + C 2.67549 3.59151 -0.31828 -0.04765 -0.05364 -0.03047 -415.35256 490.06972 478.37765 0.01205 0.00000 0.00000 0.00000 + C 4.04874 3.50805 -0.31623 0.05933 0.02460 -0.02220 -228.48997 -427.93510 -134.54182 -0.02223 0.00000 0.00000 0.00000 + C 6.60482 2.66007 10.27770 -0.03234 -0.03141 0.02069 -299.79680 546.39027 -662.03371 -0.01740 0.00000 0.00000 0.00000 + C 0.92435 2.56587 10.55022 -0.01881 0.03008 -0.00371 1304.05185 -781.44563 -42.29854 -0.00470 0.00000 0.00000 0.00000 + C 7.29786 3.87657 10.40797 0.00537 -0.00882 0.02620 -386.06097 1068.32272 125.00770 0.02602 0.00000 0.00000 0.00000 + C 0.16222 3.81179 10.73267 0.03492 -0.00245 -0.05322 -505.82423 -30.51885 1142.68026 -0.02248 0.00000 0.00000 0.00000 +32 +time= 659.000 (fs) Energy= -186.48939 (Hartree) Temperature= 746.909 (Given Temp.= 613.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.16714 -0.17193 -0.41060 0.03028 0.05824 -0.01287 -758.35299 -486.36233 758.65017 0.00294 0.00000 0.00000 0.00000 + C 0.53463 -0.14980 -0.47486 -0.01892 -0.01533 -0.01483 -1049.79428 604.12442 -262.31423 0.00108 0.00000 0.00000 0.00000 + C 6.91107 1.13523 -0.50956 0.01382 -0.09316 0.00674 -93.65203 1753.24991 117.19213 -0.00766 0.00000 0.00000 0.00000 + C -0.18712 1.03662 -0.47796 -0.00271 0.06272 0.00094 -154.96938 -711.04433 1820.46863 -0.00807 0.00000 0.00000 0.00000 + C 2.33978 0.17863 10.60497 -0.04210 -0.01101 -0.01651 -395.83587 678.07214 256.12940 0.00349 0.00000 0.00000 0.00000 + C 5.18253 0.10770 10.39809 -0.03126 0.01799 0.01660 1631.62030 110.67414 82.97836 -0.00803 0.00000 0.00000 0.00000 + C 3.01182 1.37823 10.41791 0.01401 0.02191 0.01345 -124.48745 305.20254 -880.58148 0.01063 0.00000 0.00000 0.00000 + C 4.41065 1.31581 10.48670 0.05267 0.03706 -0.02507 152.16728 -56.68540 1367.87348 -0.00241 0.00000 0.00000 0.00000 + C 6.20437 2.29671 -0.52262 -0.00771 0.03338 0.01280 680.10215 -1157.65819 -946.22370 0.02173 0.00000 0.00000 0.00000 + C 0.52052 2.34365 -0.41000 -0.03506 -0.04714 -0.02294 493.21371 607.81291 647.30152 0.01858 0.00000 0.00000 0.00000 + C 6.86731 3.55526 -0.43836 0.03827 -0.01944 -0.01212 -756.65912 350.78598 298.10355 -0.00804 0.00000 0.00000 0.00000 + C -0.20096 3.53518 -0.53145 -0.01414 0.02416 0.03026 -20.75893 933.30727 130.90461 -0.01340 0.00000 0.00000 0.00000 + C 2.33912 2.64739 10.37912 -0.01740 -0.02014 0.03116 428.29769 -60.25450 -783.38197 -0.01232 0.00000 0.00000 0.00000 + C 5.14326 2.60575 10.43575 0.00561 -0.03252 -0.02011 1078.63502 427.85144 1178.32577 -0.01781 0.00000 0.00000 0.00000 + C 3.02016 3.89196 10.48127 -0.00123 -0.03731 0.00135 633.90875 -445.75483 -1440.81025 0.01428 0.00000 0.00000 0.00000 + C 4.40649 3.80473 10.42688 0.05285 0.02556 0.00094 -770.84632 -536.90778 931.74788 0.01645 0.00000 0.00000 0.00000 + C 1.94955 -0.12750 -0.55197 0.00421 -0.02102 0.02766 90.49453 864.40066 -709.94027 0.02117 0.00000 0.00000 0.00000 + C 4.78516 -0.12788 -0.41272 -0.03077 -0.05254 -0.00361 -337.23877 -1086.21954 -240.52392 0.00811 0.00000 0.00000 0.00000 + C 2.66927 1.04189 -0.59396 -0.03412 0.07985 0.01898 -840.92728 -830.81140 -1279.91642 -0.01374 0.00000 0.00000 0.00000 + C 4.07640 1.07464 -0.57174 -0.00032 -0.01863 0.01599 -178.41549 -143.06748 -1625.19551 0.01869 0.00000 0.00000 0.00000 + C 6.60164 0.18557 10.45725 -0.01105 0.00246 -0.02558 -184.84661 -544.98520 469.91191 0.00421 0.00000 0.00000 0.00000 + C 0.90263 0.12608 10.62436 0.00020 -0.01831 0.00507 518.99020 119.72642 -627.50243 0.00521 0.00000 0.00000 0.00000 + C 7.33644 1.40466 10.31950 -0.03796 0.00705 0.02054 1054.35711 5.21616 503.85677 -0.00477 0.00000 0.00000 0.00000 + C 0.20765 1.32723 10.45139 0.01421 0.03152 0.00823 538.03093 -469.85947 -640.45370 0.01903 0.00000 0.00000 0.00000 + C 1.88464 2.34229 -0.43182 0.08639 -0.01561 -0.00184 -1071.63787 -169.53398 715.53239 -0.01957 0.00000 0.00000 0.00000 + C 4.80780 2.24924 -0.48629 -0.03916 0.05871 0.00934 -19.64490 -774.23449 -509.76799 -0.00555 0.00000 0.00000 0.00000 + C 2.66923 3.59430 -0.31465 -0.04251 -0.05549 -0.03217 -625.64846 278.08512 363.07400 0.00554 0.00000 0.00000 0.00000 + C 4.04888 3.50469 -0.31854 0.05254 0.02136 -0.02206 14.05854 -335.94117 -231.04229 -0.02181 0.00000 0.00000 0.00000 + C 6.60039 2.66436 10.27178 -0.02033 -0.03319 0.02475 -442.97674 428.98508 -592.57349 -0.01932 0.00000 0.00000 0.00000 + C 0.93694 2.55911 10.54963 -0.03132 0.03665 -0.00375 1258.99670 -675.64011 -58.98731 -0.00720 0.00000 0.00000 0.00000 + C 7.29413 3.88716 10.41035 0.01131 -0.02450 0.02565 -373.54452 1059.00403 237.90361 0.02999 0.00000 0.00000 0.00000 + C 0.15850 3.81137 10.74216 0.04166 -0.00316 -0.05656 -372.63591 -41.53804 949.26080 -0.03144 0.00000 0.00000 0.00000 +32 +time= 660.000 (fs) Energy= -186.47393 (Hartree) Temperature= 681.061 (Given Temp.= 613.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.16064 -0.17448 -0.40336 0.03241 0.06158 -0.01483 -650.28828 -254.57947 723.41040 0.00006 0.00000 0.00000 0.00000 + C 0.52308 -0.14426 -0.47817 -0.00454 -0.01929 -0.01226 -1154.85608 554.84119 -330.89218 0.00426 0.00000 0.00000 0.00000 + C 6.91069 1.14930 -0.50807 0.02115 -0.11995 0.00922 -38.12105 1406.51912 148.23134 -0.00390 0.00000 0.00000 0.00000 + C -0.18882 1.03196 -0.45927 -0.00638 0.07757 -0.00351 -170.13631 -466.05800 1869.19928 -0.00815 0.00000 0.00000 0.00000 + C 2.33396 0.18512 10.60690 -0.02783 -0.02181 -0.02142 -581.79103 648.68738 193.26322 0.00024 0.00000 0.00000 0.00000 + C 5.19794 0.10959 10.39963 -0.05441 0.01495 0.01911 1541.00016 188.67392 154.46057 -0.00859 0.00000 0.00000 0.00000 + C 3.01113 1.38227 10.40945 0.01949 0.01560 0.01669 -68.92639 404.40596 -846.02233 0.01059 0.00000 0.00000 0.00000 + C 4.41441 1.31678 10.49967 0.05501 0.03563 -0.02863 376.37103 97.01715 1296.57381 -0.00758 0.00000 0.00000 0.00000 + C 6.21102 2.28625 -0.53178 -0.02417 0.05743 0.01525 664.60729 -1046.47149 -916.01157 0.02532 0.00000 0.00000 0.00000 + C 0.52410 2.34790 -0.40433 -0.04784 -0.04672 -0.02156 358.63203 425.46571 567.16917 0.01696 0.00000 0.00000 0.00000 + C 6.86116 3.55804 -0.43582 0.04372 -0.02305 -0.01273 -615.12025 278.03090 254.64540 -0.00994 0.00000 0.00000 0.00000 + C -0.20177 3.54575 -0.52884 -0.01740 0.01374 0.03017 -80.44609 1057.41295 260.73808 -0.01594 0.00000 0.00000 0.00000 + C 2.34278 2.64593 10.37240 -0.01579 -0.01819 0.02950 366.01780 -146.03653 -672.33589 -0.00627 0.00000 0.00000 0.00000 + C 5.15455 2.60877 10.44698 -0.00733 -0.03575 -0.02080 1128.69691 302.27800 1123.14688 -0.01268 0.00000 0.00000 0.00000 + C 3.02660 3.88583 10.46656 -0.01459 -0.02333 0.00729 644.36738 -612.90408 -1470.69668 0.01184 0.00000 0.00000 0.00000 + C 4.40080 3.80030 10.43647 0.07040 0.03107 -0.00236 -568.64397 -443.15906 958.56131 0.01610 0.00000 0.00000 0.00000 + C 1.95065 -0.11953 -0.55808 -0.00905 -0.03628 0.02883 110.35437 797.70508 -611.69688 0.02220 0.00000 0.00000 0.00000 + C 4.78042 -0.14121 -0.41534 -0.03097 -0.03958 -0.00542 -474.33205 -1332.90068 -261.63386 0.01171 0.00000 0.00000 0.00000 + C 2.65923 1.03671 -0.60628 -0.02001 0.09141 0.02076 -1004.44659 -517.09916 -1232.07346 -0.01056 0.00000 0.00000 0.00000 + C 4.07455 1.07240 -0.58773 -0.00401 -0.02438 0.01859 -184.12675 -224.58685 -1598.37508 0.01371 0.00000 0.00000 0.00000 + C 6.59928 0.18009 10.46099 0.00012 0.01746 -0.02469 -235.65283 -548.10978 374.38667 0.01128 0.00000 0.00000 0.00000 + C 0.90796 0.12654 10.61814 -0.00568 -0.02321 0.00766 532.59917 46.01196 -621.78464 0.01090 0.00000 0.00000 0.00000 + C 7.34566 1.40501 10.32552 -0.04735 0.00771 0.01809 921.45812 34.81974 602.17671 -0.01084 0.00000 0.00000 0.00000 + C 0.21376 1.32373 10.44517 0.01420 0.03559 0.00964 610.78653 -349.52931 -621.85268 0.02168 0.00000 0.00000 0.00000 + C 1.87727 2.33990 -0.42457 0.09407 -0.01201 -0.00491 -736.46033 -239.07831 725.41757 -0.01626 0.00000 0.00000 0.00000 + C 4.80596 2.24376 -0.49112 -0.03464 0.05758 0.00769 -184.03633 -547.60985 -483.28594 -0.00743 0.00000 0.00000 0.00000 + C 2.66104 3.59482 -0.31228 -0.03341 -0.05499 -0.03351 -818.98373 52.65044 237.31839 -0.00153 0.00000 0.00000 0.00000 + C 4.05122 3.50214 -0.32183 0.04117 0.01697 -0.02160 234.31429 -254.82973 -329.11501 -0.02052 0.00000 0.00000 0.00000 + C 6.59500 2.66737 10.26674 -0.00689 -0.03343 0.02863 -538.95424 300.60742 -503.65018 -0.02060 0.00000 0.00000 0.00000 + C 0.94853 2.55372 10.54887 -0.04255 0.04137 -0.00384 1158.94617 -538.88842 -76.19127 -0.00896 0.00000 0.00000 0.00000 + C 7.29077 3.89699 10.41386 0.01714 -0.04033 0.02443 -335.38448 982.53460 351.05550 0.03226 0.00000 0.00000 0.00000 + C 0.15642 3.81081 10.74952 0.04588 -0.00331 -0.05918 -207.44445 -55.82080 735.86335 -0.03939 0.00000 0.00000 0.00000 +32 +time= 661.000 (fs) Energy= -186.46036 (Hartree) Temperature= 613.847 (Given Temp.= 612.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.15534 -0.17451 -0.39658 0.03328 0.06023 -0.01658 -530.28305 -3.05242 678.72672 -0.00334 0.00000 0.00000 0.00000 + C 0.51107 -0.13938 -0.48207 0.00992 -0.02104 -0.00940 -1201.62108 487.44778 -390.19966 0.00731 0.00000 0.00000 0.00000 + C 6.91118 1.15868 -0.50617 0.02585 -0.13925 0.01181 49.45359 938.41654 190.34173 0.00018 0.00000 0.00000 0.00000 + C -0.19083 1.03043 -0.44027 -0.00907 0.08786 -0.00807 -200.89761 -152.68296 1899.41411 -0.00781 0.00000 0.00000 0.00000 + C 2.32684 0.19085 10.60799 -0.01138 -0.03057 -0.02620 -712.23152 573.00075 108.25298 -0.00266 0.00000 0.00000 0.00000 + C 5.21144 0.11214 10.40201 -0.07459 0.01228 0.02108 1350.37658 255.75116 238.11569 -0.00831 0.00000 0.00000 0.00000 + C 3.01124 1.38706 10.40149 0.02435 0.00753 0.02006 10.98314 479.39510 -796.57753 0.00932 0.00000 0.00000 0.00000 + C 4.42057 1.31927 10.51175 0.05375 0.03339 -0.03186 615.59899 248.44550 1207.92740 -0.01245 0.00000 0.00000 0.00000 + C 6.21681 2.27794 -0.54053 -0.03892 0.07718 0.01726 579.46755 -831.32048 -874.25424 0.02749 0.00000 0.00000 0.00000 + C 0.52577 2.35030 -0.39942 -0.05598 -0.04352 -0.01980 167.07975 240.21011 490.55131 0.01388 0.00000 0.00000 0.00000 + C 6.85669 3.55992 -0.43374 0.04648 -0.02400 -0.01299 -446.94321 188.25198 207.44953 -0.01094 0.00000 0.00000 0.00000 + C -0.20332 3.55715 -0.52491 -0.01942 0.00111 0.02945 -155.15809 1140.33690 393.20139 -0.01722 0.00000 0.00000 0.00000 + C 2.34587 2.64368 10.36675 -0.01364 -0.01551 0.02752 308.73759 -225.67981 -565.11789 0.00043 0.00000 0.00000 0.00000 + C 5.16580 2.61037 10.45761 -0.01986 -0.03677 -0.02109 1125.16588 159.93573 1063.05844 -0.00686 0.00000 0.00000 0.00000 + C 3.03259 3.87857 10.45181 -0.02539 -0.00961 0.01300 598.81365 -725.26400 -1475.57274 0.00862 0.00000 0.00000 0.00000 + C 4.39792 3.79706 10.44619 0.08337 0.03445 -0.00527 -287.73717 -323.79081 971.67804 0.01489 0.00000 0.00000 0.00000 + C 1.95141 -0.11288 -0.56314 -0.02220 -0.04983 0.02959 75.14522 665.06846 -505.82470 0.02229 0.00000 0.00000 0.00000 + C 4.77426 -0.15652 -0.41824 -0.02777 -0.02368 -0.00736 -615.29443 -1530.57090 -290.64968 0.01518 0.00000 0.00000 0.00000 + C 2.64810 1.03524 -0.61803 -0.00496 0.09858 0.02246 -1112.28747 -147.03270 -1174.85016 -0.00701 0.00000 0.00000 0.00000 + C 4.07250 1.06908 -0.60332 -0.00803 -0.02769 0.02118 -205.32828 -332.00087 -1559.04200 0.00792 0.00000 0.00000 0.00000 + C 6.59687 0.17521 10.46379 0.01145 0.03069 -0.02318 -240.82004 -488.23590 280.03107 0.01804 0.00000 0.00000 0.00000 + C 0.91318 0.12604 10.61209 -0.01205 -0.02578 0.00960 521.66171 -50.01279 -604.70680 0.01675 0.00000 0.00000 0.00000 + C 7.35311 1.40569 10.33244 -0.05370 0.00788 0.01539 745.48265 67.91093 692.31462 -0.01621 0.00000 0.00000 0.00000 + C 0.22061 1.32164 10.43921 0.01207 0.03819 0.01111 684.90991 -209.02438 -596.51500 0.02262 0.00000 0.00000 0.00000 + C 1.87367 2.33695 -0.41735 0.09483 -0.00863 -0.00811 -360.54166 -295.09933 722.27678 -0.01252 0.00000 0.00000 0.00000 + C 4.80263 2.24057 -0.49575 -0.02863 0.05363 0.00579 -333.38906 -319.84543 -462.75043 -0.00878 0.00000 0.00000 0.00000 + C 2.65126 3.59306 -0.31125 -0.02153 -0.05208 -0.03448 -978.44117 -176.16533 102.76401 -0.00835 0.00000 0.00000 0.00000 + C 4.05534 3.50024 -0.32611 0.02629 0.01122 -0.02080 412.21615 -189.95214 -427.45046 -0.01829 0.00000 0.00000 0.00000 + C 6.58919 2.66905 10.26278 0.00726 -0.03247 0.03221 -580.72810 167.93870 -396.00774 -0.02119 0.00000 0.00000 0.00000 + C 0.95861 2.54993 10.54793 -0.05189 0.04431 -0.00403 1008.79302 -378.75894 -94.13999 -0.00990 0.00000 0.00000 0.00000 + C 7.28806 3.90536 10.41848 0.02251 -0.05478 0.02269 -271.71902 837.39849 461.67927 0.03283 0.00000 0.00000 0.00000 + C 0.15622 3.81010 10.75458 0.04761 -0.00325 -0.06105 -20.46444 -71.01893 505.87594 -0.04590 0.00000 0.00000 0.00000 +32 +time= 662.000 (fs) Energy= -186.45151 (Hartree) Temperature= 565.949 (Given Temp.= 612.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.15130 -0.17202 -0.39032 0.03308 0.05461 -0.01818 -403.80756 248.88207 625.68876 -0.00702 0.00000 0.00000 0.00000 + C 0.49918 -0.13527 -0.48646 0.02329 -0.01991 -0.00620 -1189.01172 411.11397 -438.91129 0.01002 0.00000 0.00000 0.00000 + C 6.91277 1.16247 -0.50373 0.02523 -0.14756 0.01415 158.81127 378.32043 244.32354 0.00373 0.00000 0.00000 0.00000 + C -0.19327 1.03255 -0.42116 -0.00990 0.09230 -0.01268 -243.66677 211.27905 1911.34957 -0.00679 0.00000 0.00000 0.00000 + C 2.31907 0.19543 10.60800 0.00618 -0.03689 -0.03061 -776.97815 458.85337 1.23636 -0.00507 0.00000 0.00000 0.00000 + C 5.22215 0.11528 10.40534 -0.08993 0.00985 0.02244 1070.77184 313.28226 332.06049 -0.00730 0.00000 0.00000 0.00000 + C 3.01237 1.39229 10.39417 0.02835 -0.00168 0.02346 113.12936 522.40654 -731.80235 0.00687 0.00000 0.00000 0.00000 + C 4.42912 1.32321 10.52278 0.04888 0.03039 -0.03468 855.32785 394.12220 1103.69630 -0.01661 0.00000 0.00000 0.00000 + C 6.22112 2.27265 -0.54876 -0.04925 0.08876 0.01896 430.53783 -528.38613 -823.04635 0.02773 0.00000 0.00000 0.00000 + C 0.52514 2.35094 -0.39523 -0.05835 -0.03814 -0.01774 -63.15126 63.89766 419.50843 0.00940 0.00000 0.00000 0.00000 + C 6.85406 3.56085 -0.43216 0.04613 -0.02220 -0.01276 -263.21114 92.32961 158.10471 -0.01064 0.00000 0.00000 0.00000 + C -0.20572 3.56888 -0.51965 -0.02022 -0.01284 0.02816 -240.13560 1172.41236 525.89756 -0.01693 0.00000 0.00000 0.00000 + C 2.34846 2.64072 10.36211 -0.01124 -0.01219 0.02542 259.07413 -296.01320 -463.53933 0.00754 0.00000 0.00000 0.00000 + C 5.17649 2.61047 10.46761 -0.03113 -0.03556 -0.02100 1069.12982 9.90025 1000.39895 -0.00056 0.00000 0.00000 0.00000 + C 3.03766 3.87075 10.43724 -0.03197 0.00290 0.01838 506.99010 -782.92113 -1456.68599 0.00475 0.00000 0.00000 0.00000 + C 4.39847 3.79519 10.45592 0.09001 0.03608 -0.00775 54.18712 -187.44012 973.00836 0.01263 0.00000 0.00000 0.00000 + C 1.95125 -0.10815 -0.56708 -0.03343 -0.05964 0.02980 -15.91726 472.56099 -394.16928 0.02108 0.00000 0.00000 0.00000 + C 4.76680 -0.17318 -0.42153 -0.02104 -0.00524 -0.00933 -746.27790 -1666.46795 -328.45121 0.01840 0.00000 0.00000 0.00000 + C 2.63651 1.03786 -0.62912 0.00931 0.09940 0.02409 -1159.80183 261.92174 -1109.14044 -0.00353 0.00000 0.00000 0.00000 + C 4.07006 1.06452 -0.61840 -0.01191 -0.02822 0.02380 -243.88658 -455.85331 -1507.91442 0.00167 0.00000 0.00000 0.00000 + C 6.59489 0.17149 10.46569 0.02185 0.04086 -0.02118 -198.71580 -371.56756 189.78037 0.02393 0.00000 0.00000 0.00000 + C 0.91801 0.12445 10.60630 -0.01864 -0.02574 0.01075 483.77859 -159.09920 -579.06017 0.02252 0.00000 0.00000 0.00000 + C 7.35850 1.40671 10.34018 -0.05648 0.00752 0.01254 538.72506 102.51537 773.39269 -0.02052 0.00000 0.00000 0.00000 + C 0.22813 1.32110 10.43356 0.00774 0.03904 0.01267 751.86993 -54.26847 -564.37995 0.02183 0.00000 0.00000 0.00000 + C 1.87394 2.33357 -0.41029 0.08789 -0.00554 -0.01131 27.56055 -338.32192 705.71469 -0.00852 0.00000 0.00000 0.00000 + C 4.79802 2.23953 -0.50025 -0.02168 0.04712 0.00371 -461.20409 -103.14652 -449.63896 -0.00941 0.00000 0.00000 0.00000 + C 2.64033 3.58908 -0.31164 -0.00819 -0.04681 -0.03506 -1092.07500 -398.32588 -39.02129 -0.01417 0.00000 0.00000 0.00000 + C 4.06067 3.49877 -0.33136 0.00923 0.00401 -0.01973 532.15053 -147.59385 -524.74695 -0.01500 0.00000 0.00000 0.00000 + C 6.58355 2.66941 10.26007 0.02128 -0.03063 0.03538 -564.33289 36.09625 -270.75508 -0.02110 0.00000 0.00000 0.00000 + C 0.96677 2.54791 10.54680 -0.05887 0.04556 -0.00431 815.92600 -202.47232 -113.24264 -0.01006 0.00000 0.00000 0.00000 + C 7.28622 3.91164 10.42416 0.02686 -0.06637 0.02054 -184.06558 628.30936 567.74568 0.03179 0.00000 0.00000 0.00000 + C 0.15800 3.80924 10.75721 0.04698 -0.00314 -0.06209 178.26913 -86.32590 262.59927 -0.05065 0.00000 0.00000 0.00000 +32 +time= 663.000 (fs) Energy= -186.44919 (Hartree) Temperature= 555.526 (Given Temp.= 612.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.14855 -0.16718 -0.38467 0.03197 0.04537 -0.01963 -275.24534 483.53846 564.96253 -0.01066 0.00000 0.00000 0.00000 + C 0.48797 -0.13189 -0.49121 0.03460 -0.01571 -0.00256 -1120.69800 337.86718 -475.56235 0.01213 0.00000 0.00000 0.00000 + C 6.91545 1.16017 -0.50063 0.01771 -0.14265 0.01590 268.28902 -229.98184 309.58806 0.00616 0.00000 0.00000 0.00000 + C -0.19618 1.03857 -0.40211 -0.00840 0.08996 -0.01733 -291.06184 602.72173 1905.15936 -0.00487 0.00000 0.00000 0.00000 + C 2.31137 0.19859 10.60673 0.02375 -0.04082 -0.03443 -770.17738 315.71159 -126.78764 -0.00692 0.00000 0.00000 0.00000 + C 5.22936 0.11890 10.40968 -0.09861 0.00752 0.02326 720.64348 362.18471 434.17746 -0.00569 0.00000 0.00000 0.00000 + C 3.01471 1.39757 10.38765 0.03127 -0.01127 0.02680 234.55296 528.16681 -651.49445 0.00343 0.00000 0.00000 0.00000 + C 4.43993 1.32852 10.53264 0.04056 0.02662 -0.03700 1080.85243 530.93634 985.66224 -0.01964 0.00000 0.00000 0.00000 + C 6.22347 2.27095 -0.55640 -0.05332 0.08960 0.02054 234.98013 -169.86652 -763.81271 0.02565 0.00000 0.00000 0.00000 + C 0.52205 2.35000 -0.39167 -0.05480 -0.03094 -0.01531 -308.90593 -94.15324 355.61061 0.00377 0.00000 0.00000 0.00000 + C 6.85329 3.56087 -0.43108 0.04273 -0.01800 -0.01205 -76.60596 1.67941 108.64058 -0.00883 0.00000 0.00000 0.00000 + C -0.20903 3.58035 -0.51309 -0.01973 -0.02711 0.02633 -330.63999 1147.38032 656.67455 -0.01502 0.00000 0.00000 0.00000 + C 2.35064 2.63717 10.35843 -0.00889 -0.00833 0.02332 218.35628 -354.29658 -368.48193 0.01477 0.00000 0.00000 0.00000 + C 5.18614 2.60908 10.47698 -0.04012 -0.03213 -0.02069 965.02322 -138.68520 937.06148 0.00595 0.00000 0.00000 0.00000 + C 3.04152 3.86285 10.42309 -0.03342 0.01363 0.02340 385.59031 -789.99368 -1415.42550 0.00043 0.00000 0.00000 0.00000 + C 4.40279 3.79478 10.46556 0.08933 0.03627 -0.01003 432.20443 -41.02642 964.47199 0.00923 0.00000 0.00000 0.00000 + C 1.94968 -0.10581 -0.56988 -0.04140 -0.06392 0.02931 -156.23009 234.51550 -279.05960 0.01826 0.00000 0.00000 0.00000 + C 4.75827 -0.19048 -0.42528 -0.01121 0.01520 -0.01117 -852.63336 -1729.26429 -375.50867 0.02117 0.00000 0.00000 0.00000 + C 2.62501 1.04471 -0.63947 0.02139 0.09210 0.02571 -1149.28412 684.32393 -1035.44429 -0.00046 0.00000 0.00000 0.00000 + C 4.06707 1.05867 -0.63285 -0.01524 -0.02588 0.02636 -299.69723 -585.15156 -1445.22779 -0.00470 0.00000 0.00000 0.00000 + C 6.59376 0.16940 10.46675 0.03013 0.04687 -0.01885 -112.16004 -209.69053 105.84826 0.02838 0.00000 0.00000 0.00000 + C 0.92219 0.12174 10.60082 -0.02481 -0.02306 0.01113 417.62794 -270.74792 -548.20298 0.02788 0.00000 0.00000 0.00000 + C 7.36166 1.40808 10.34863 -0.05567 0.00669 0.00953 315.52999 136.50256 844.85803 -0.02346 0.00000 0.00000 0.00000 + C 0.23615 1.32218 10.42831 0.00137 0.03803 0.01437 802.69346 107.77210 -525.14068 0.01944 0.00000 0.00000 0.00000 + C 1.87790 2.32987 -0.40353 0.07356 -0.00272 -0.01433 396.04626 -369.82539 675.70864 -0.00426 0.00000 0.00000 0.00000 + C 4.79238 2.24045 -0.50470 -0.01428 0.03840 0.00147 -563.25230 91.50624 -445.09319 -0.00931 0.00000 0.00000 0.00000 + C 2.62880 3.58304 -0.31351 0.00549 -0.03919 -0.03523 -1153.12683 -604.01989 -186.67661 -0.01843 0.00000 0.00000 0.00000 + C 4.06650 3.49742 -0.33756 -0.00887 -0.00450 -0.01840 583.81253 -134.42772 -620.13055 -0.01061 0.00000 0.00000 0.00000 + C 6.57866 2.66850 10.25878 0.03423 -0.02821 0.03819 -489.09388 -91.24378 -129.27233 -0.02035 0.00000 0.00000 0.00000 + C 0.97267 2.54774 10.54546 -0.06296 0.04519 -0.00478 589.53548 -16.75181 -133.99198 -0.00949 0.00000 0.00000 0.00000 + C 7.28545 3.91530 10.43083 0.02973 -0.07384 0.01811 -76.15618 365.93288 667.67224 0.02935 0.00000 0.00000 0.00000 + C 0.16179 3.80822 10.75730 0.04414 -0.00318 -0.06231 379.23053 -101.61341 9.21722 -0.05332 0.00000 0.00000 0.00000 +32 +time= 664.000 (fs) Energy= -186.45314 (Hartree) Temperature= 590.230 (Given Temp.= 611.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.14706 -0.16033 -0.37970 0.02998 0.03309 -0.02095 -148.31800 685.56484 496.97220 -0.01386 0.00000 0.00000 0.00000 + C 0.47793 -0.12909 -0.49619 0.04329 -0.00898 0.00158 -1003.93873 280.56878 -498.14627 0.01340 0.00000 0.00000 0.00000 + C 6.91894 1.15184 -0.49679 0.00367 -0.12470 0.01668 349.10041 -832.91360 383.94129 0.00737 0.00000 0.00000 0.00000 + C -0.19951 1.04852 -0.38330 -0.00470 0.08050 -0.02193 -333.54076 994.41778 1880.35725 -0.00200 0.00000 0.00000 0.00000 + C 2.30447 0.20012 10.60399 0.04009 -0.04270 -0.03754 -690.06377 152.71216 -274.02883 -0.00823 0.00000 0.00000 0.00000 + C 5.23261 0.12292 10.41510 -0.09928 0.00513 0.02355 325.83735 402.71676 542.47880 -0.00367 0.00000 0.00000 0.00000 + C 3.01843 1.40251 10.38210 0.03283 -0.02045 0.02989 371.28486 494.20677 -555.56886 -0.00073 0.00000 0.00000 0.00000 + C 4.45271 1.33508 10.54119 0.02901 0.02205 -0.03871 1277.68826 655.67283 855.49489 -0.02118 0.00000 0.00000 0.00000 + C 6.22364 2.27296 -0.56336 -0.05107 0.07979 0.02218 17.60937 200.95333 -696.92261 0.02122 0.00000 0.00000 0.00000 + C 0.51659 2.34774 -0.38867 -0.04623 -0.02214 -0.01262 -546.08600 -226.05029 300.46323 -0.00253 0.00000 0.00000 0.00000 + C 6.85429 3.56013 -0.43047 0.03652 -0.01207 -0.01082 100.33865 -73.61348 60.97836 -0.00559 0.00000 0.00000 0.00000 + C -0.21324 3.59098 -0.50525 -0.01783 -0.04051 0.02403 -421.55583 1062.63878 783.38365 -0.01174 0.00000 0.00000 0.00000 + C 2.35251 2.63319 10.35563 -0.00681 -0.00422 0.02133 186.56142 -398.05374 -280.03904 0.02173 0.00000 0.00000 0.00000 + C 5.19435 2.60631 10.48572 -0.04588 -0.02649 -0.02032 821.20840 -276.68234 873.95665 0.01231 0.00000 0.00000 0.00000 + C 3.04407 3.85532 10.40956 -0.02982 0.02239 0.02810 255.32882 -752.71683 -1352.84442 -0.00409 0.00000 0.00000 0.00000 + C 4.41096 3.79588 10.47503 0.08132 0.03522 -0.01221 816.98135 109.78338 946.69948 0.00482 0.00000 0.00000 0.00000 + C 1.94635 -0.10608 -0.57151 -0.04540 -0.06186 0.02800 -333.48175 -27.18154 -163.28120 0.01369 0.00000 0.00000 0.00000 + C 4.74906 -0.20756 -0.42960 0.00088 0.03681 -0.01283 -920.94482 -1708.91712 -431.61454 0.02316 0.00000 0.00000 0.00000 + C 2.61413 1.05558 -0.64901 0.03071 0.07604 0.02717 -1088.56290 1087.03328 -953.70806 0.00203 0.00000 0.00000 0.00000 + C 4.06335 1.05159 -0.64656 -0.01778 -0.02085 0.02881 -371.04983 -708.13954 -1371.03523 -0.01084 0.00000 0.00000 0.00000 + C 6.59388 0.16921 10.46704 0.03523 0.04808 -0.01633 11.12722 -18.71541 29.64203 0.03085 0.00000 0.00000 0.00000 + C 0.92543 0.11800 10.59566 -0.02981 -0.01781 0.01073 324.18281 -374.05738 -515.30240 0.03247 0.00000 0.00000 0.00000 + C 7.36256 1.40976 10.35769 -0.05151 0.00537 0.00640 90.33961 167.92712 905.97078 -0.02478 0.00000 0.00000 0.00000 + C 0.24444 1.32488 10.42353 -0.00662 0.03512 0.01619 828.51667 269.69074 -478.06215 0.01573 0.00000 0.00000 0.00000 + C 1.88504 2.32597 -0.39721 0.05305 -0.00001 -0.01706 713.87161 -390.46764 632.67770 0.00036 0.00000 0.00000 0.00000 + C 4.78601 2.24299 -0.50920 -0.00676 0.02795 -0.00086 -637.15135 254.55204 -450.04321 -0.00854 0.00000 0.00000 0.00000 + C 2.61721 3.57520 -0.31689 0.01859 -0.02937 -0.03491 -1159.04616 -783.21339 -338.79082 -0.02081 0.00000 0.00000 0.00000 + C 4.07212 3.49585 -0.34468 -0.02676 -0.01372 -0.01691 561.28905 -156.62317 -712.62679 -0.00533 0.00000 0.00000 0.00000 + C 6.57508 2.66638 10.25905 0.04508 -0.02536 0.04066 -358.08517 -211.64285 27.41275 -0.01900 0.00000 0.00000 0.00000 + C 0.97607 2.54946 10.54388 -0.06381 0.04322 -0.00540 340.69253 172.02550 -157.30622 -0.00825 0.00000 0.00000 0.00000 + C 7.28592 3.91596 10.43843 0.03068 -0.07629 0.01548 46.37162 65.98615 760.23893 0.02576 0.00000 0.00000 0.00000 + C 0.16753 3.80705 10.75478 0.03926 -0.00328 -0.06165 573.49506 -117.46191 -251.34731 -0.05372 0.00000 0.00000 0.00000 +32 +time= 665.000 (fs) Energy= -186.46104 (Hartree) Temperature= 662.947 (Given Temp.= 611.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.14680 -0.15191 -0.37548 0.02696 0.01845 -0.02206 -26.56063 841.42150 421.82265 -0.01625 0.00000 0.00000 0.00000 + C 0.46945 -0.12659 -0.50123 0.04892 -0.00085 0.00625 -848.05761 250.06370 -504.07594 0.01367 0.00000 0.00000 0.00000 + C 6.92268 1.13808 -0.49216 -0.01433 -0.09621 0.01638 373.24307 -1376.00710 463.48552 0.00765 0.00000 0.00000 0.00000 + C -0.20313 1.06208 -0.36494 0.00041 0.06431 -0.02649 -361.66605 1356.57923 1836.05941 0.00166 0.00000 0.00000 0.00000 + C 2.29907 0.19990 10.59961 0.05388 -0.04292 -0.03982 -539.65866 -22.18809 -438.09669 -0.00908 0.00000 0.00000 0.00000 + C 5.23180 0.12727 10.42165 -0.09135 0.00271 0.02321 -81.61346 434.39046 654.80020 -0.00137 0.00000 0.00000 0.00000 + C 3.02361 1.40672 10.37765 0.03288 -0.02836 0.03259 518.07234 421.08799 -444.40408 -0.00533 0.00000 0.00000 0.00000 + C 4.46702 1.34272 10.54834 0.01470 0.01657 -0.03974 1431.39321 764.54199 715.06570 -0.02103 0.00000 0.00000 0.00000 + C 6.22169 2.27836 -0.56958 -0.04407 0.06177 0.02396 -195.76991 540.10423 -621.62436 0.01481 0.00000 0.00000 0.00000 + C 0.50906 2.34450 -0.38612 -0.03412 -0.01184 -0.00968 -753.45559 -324.46178 255.23195 -0.00884 0.00000 0.00000 0.00000 + C 6.85685 3.55887 -0.43029 0.02799 -0.00530 -0.00915 255.77121 -126.00173 17.25749 -0.00135 0.00000 0.00000 0.00000 + C -0.21831 3.60018 -0.49621 -0.01429 -0.05176 0.02137 -506.88037 919.88035 903.81984 -0.00761 0.00000 0.00000 0.00000 + C 2.35414 2.62894 10.35365 -0.00518 -0.00015 0.01957 162.73188 -425.77320 -197.76674 0.02793 0.00000 0.00000 0.00000 + C 5.20085 2.60237 10.49383 -0.04750 -0.01851 -0.02005 649.82280 -394.55416 810.98647 0.01805 0.00000 0.00000 0.00000 + C 3.04544 3.84854 10.39687 -0.02216 0.02907 0.03246 136.90453 -677.96703 -1269.32498 -0.00843 0.00000 0.00000 0.00000 + C 4.42274 3.79848 10.48422 0.06689 0.03288 -0.01443 1178.05818 260.01215 919.51675 -0.00031 0.00000 0.00000 0.00000 + C 1.94103 -0.10895 -0.57201 -0.04544 -0.05393 0.02586 -531.99026 -286.86354 -50.15669 0.00755 0.00000 0.00000 0.00000 + C 4.73966 -0.22354 -0.43456 0.01384 0.05806 -0.01421 -940.52733 -1597.96321 -496.19393 0.02400 0.00000 0.00000 0.00000 + C 2.60425 1.06990 -0.65765 0.03744 0.05171 0.02844 -987.49925 1432.83046 -864.00638 0.00391 0.00000 0.00000 0.00000 + C 4.05881 1.04345 -0.65941 -0.01919 -0.01352 0.03099 -454.86161 -813.31473 -1284.98376 -0.01640 0.00000 0.00000 0.00000 + C 6.59546 0.17103 10.46667 0.03650 0.04428 -0.01364 158.89667 182.12771 -37.96541 0.03102 0.00000 0.00000 0.00000 + C 0.92751 0.11342 10.59083 -0.03264 -0.01020 0.00962 207.55775 -458.07485 -483.35687 0.03585 0.00000 0.00000 0.00000 + C 7.36133 1.41170 10.36724 -0.04436 0.00363 0.00320 -123.04601 194.65335 955.69086 -0.02434 0.00000 0.00000 0.00000 + C 0.25266 1.32911 10.41931 -0.01566 0.03047 0.01811 821.71627 423.54334 -422.32601 0.01104 0.00000 0.00000 0.00000 + C 1.89458 2.32196 -0.39143 0.02841 0.00280 -0.01926 954.00049 -400.35079 577.26863 0.00537 0.00000 0.00000 0.00000 + C 4.77920 2.24677 -0.51385 0.00050 0.01635 -0.00318 -681.55149 378.01022 -464.95751 -0.00724 0.00000 0.00000 0.00000 + C 2.60611 3.56595 -0.32183 0.03048 -0.01765 -0.03413 -1110.49492 -925.94040 -493.45192 -0.02139 0.00000 0.00000 0.00000 + C 4.07675 3.49367 -0.35270 -0.04332 -0.02242 -0.01535 463.41832 -218.01729 -801.38608 0.00044 0.00000 0.00000 0.00000 + C 6.57329 2.66315 10.26104 0.05283 -0.02221 0.04286 -178.38992 -323.15674 198.38273 -0.01712 0.00000 0.00000 0.00000 + C 0.97690 2.55303 10.54204 -0.06097 0.03962 -0.00622 82.12939 357.30883 -183.83648 -0.00641 0.00000 0.00000 0.00000 + C 7.28768 3.91344 10.44688 0.02965 -0.07347 0.01264 175.96197 -251.75408 844.27905 0.02126 0.00000 0.00000 0.00000 + C 0.17505 3.80571 10.74963 0.03249 -0.00344 -0.06006 752.34500 -134.16679 -515.75345 -0.05172 0.00000 0.00000 0.00000 +32 +time= 666.000 (fs) Energy= -186.46944 (Hartree) Temperature= 754.210 (Given Temp.= 611.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.14765 -0.14252 -0.37208 0.02265 0.00201 -0.02287 85.60014 939.51835 339.92004 -0.01756 0.00000 0.00000 0.00000 + C 0.46281 -0.12406 -0.50614 0.05138 0.00702 0.01142 -664.33076 252.70601 -490.39592 0.01288 0.00000 0.00000 0.00000 + C 6.92590 1.11995 -0.48672 -0.03256 -0.06094 0.01513 322.48154 -1812.79705 543.54587 0.00755 0.00000 0.00000 0.00000 + C -0.20682 1.07868 -0.34724 0.00556 0.04242 -0.03097 -368.93965 1659.42064 1770.69551 0.00574 0.00000 0.00000 0.00000 + C 2.29579 0.19787 10.59345 0.06393 -0.04185 -0.04116 -327.52174 -202.40157 -615.63672 -0.00958 0.00000 0.00000 0.00000 + C 5.22714 0.13183 10.42933 -0.07527 0.00042 0.02229 -466.03094 456.50117 768.16547 0.00113 0.00000 0.00000 0.00000 + C 3.03029 1.40985 10.37446 0.03131 -0.03430 0.03472 668.53738 312.83411 -319.00684 -0.01003 0.00000 0.00000 0.00000 + C 4.48230 1.35125 10.55401 -0.00187 0.01005 -0.04003 1528.38779 852.84557 566.42051 -0.01910 0.00000 0.00000 0.00000 + C 6.21784 2.28649 -0.57495 -0.03474 0.03931 0.02574 -385.12572 812.07304 -536.75739 0.00709 0.00000 0.00000 0.00000 + C 0.49991 2.34067 -0.38391 -0.02008 -0.00005 -0.00659 -914.97596 -382.06795 221.05208 -0.01439 0.00000 0.00000 0.00000 + C 6.86064 3.55736 -0.43050 0.01776 0.00144 -0.00711 379.25378 -151.27990 -20.60320 0.00328 0.00000 0.00000 0.00000 + C -0.22410 3.60744 -0.48606 -0.00901 -0.05975 0.01836 -579.27801 726.04857 1015.65445 -0.00322 0.00000 0.00000 0.00000 + C 2.35559 2.62457 10.35244 -0.00401 0.00359 0.01807 145.04482 -436.96286 -120.76418 0.03283 0.00000 0.00000 0.00000 + C 5.20552 2.59755 10.50130 -0.04438 -0.00816 -0.02006 467.08640 -481.81303 747.14606 0.02275 0.00000 0.00000 0.00000 + C 3.04591 3.84281 10.38522 -0.01198 0.03369 0.03640 47.51008 -573.06397 -1164.93607 -0.01224 0.00000 0.00000 0.00000 + C 4.43761 3.80252 10.49304 0.04768 0.02903 -0.01673 1487.22656 404.08365 881.89285 -0.00571 0.00000 0.00000 0.00000 + C 1.93367 -0.11414 -0.57144 -0.04209 -0.04170 0.02300 -735.40504 -519.70201 56.85541 0.00037 0.00000 0.00000 0.00000 + C 4.73060 -0.23749 -0.44024 0.02605 0.07699 -0.01513 -905.91884 -1394.54143 -567.95877 0.02336 0.00000 0.00000 0.00000 + C 2.59570 1.08675 -0.66531 0.04222 0.02106 0.02916 -855.29947 1684.79263 -766.40040 0.00522 0.00000 0.00000 0.00000 + C 4.05334 1.03455 -0.67128 -0.01935 -0.00464 0.03282 -546.50226 -890.07507 -1187.10441 -0.02104 0.00000 0.00000 0.00000 + C 6.59862 0.17475 10.46571 0.03383 0.03583 -0.01072 315.57392 372.01395 -96.00571 0.02880 0.00000 0.00000 0.00000 + C 0.92827 0.10830 10.58628 -0.03242 -0.00058 0.00787 76.03601 -512.13198 -455.09420 0.03759 0.00000 0.00000 0.00000 + C 7.35821 1.41385 10.37717 -0.03476 0.00146 -0.00005 -311.79685 214.68615 992.74907 -0.02211 0.00000 0.00000 0.00000 + C 0.26042 1.33473 10.41574 -0.02509 0.02423 0.02009 776.51764 561.59314 -356.97796 0.00576 0.00000 0.00000 0.00000 + C 1.90555 2.31798 -0.38632 0.00179 0.00603 -0.02079 1096.54249 -398.53832 510.93396 0.01063 0.00000 0.00000 0.00000 + C 4.77223 2.25133 -0.51875 0.00721 0.00416 -0.00537 -696.36766 455.80777 -489.78250 -0.00557 0.00000 0.00000 0.00000 + C 2.59600 3.55572 -0.32831 0.04068 -0.00455 -0.03283 -1010.45994 -1022.74520 -648.53529 -0.02051 0.00000 0.00000 0.00000 + C 4.07969 3.49050 -0.36155 -0.05730 -0.02891 -0.01386 293.55398 -317.27314 -885.49444 0.00618 0.00000 0.00000 0.00000 + C 6.57368 2.65891 10.26486 0.05658 -0.01875 0.04477 38.30505 -424.13383 382.69321 -0.01483 0.00000 0.00000 0.00000 + C 0.97519 2.55835 10.53990 -0.05433 0.03434 -0.00728 -171.06783 532.00157 -214.42269 -0.00398 0.00000 0.00000 0.00000 + C 7.29072 3.90779 10.45606 0.02690 -0.06564 0.00969 304.39070 -565.52234 918.09913 0.01608 0.00000 0.00000 0.00000 + C 0.18412 3.80419 10.74183 0.02383 -0.00341 -0.05757 906.97238 -151.87668 -779.94691 -0.04736 0.00000 0.00000 0.00000 +32 +time= 667.000 (fs) Energy= -186.47506 (Hartree) Temperature= 839.615 (Given Temp.= 610.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.14948 -0.13282 -0.36956 0.01674 -0.01559 -0.02334 182.32038 970.01323 252.19031 -0.01758 0.00000 0.00000 0.00000 + C 0.45816 -0.12118 -0.51068 0.05059 0.01309 0.01686 -465.02370 288.01417 -454.18602 0.01107 0.00000 0.00000 0.00000 + C 6.92784 1.09885 -0.48053 -0.04725 -0.02262 0.01320 193.82571 -2110.24006 619.54934 0.00752 0.00000 0.00000 0.00000 + C -0.21036 1.09744 -0.33041 0.00906 0.01645 -0.03524 -354.37049 1875.86653 1682.64902 0.00971 0.00000 0.00000 0.00000 + C 2.29512 0.19405 10.58543 0.06940 -0.03965 -0.04150 -67.78490 -382.19122 -802.31995 -0.00979 0.00000 0.00000 0.00000 + C 5.21922 0.13652 10.43812 -0.05254 -0.00143 0.02066 -791.83453 469.00326 879.37713 0.00371 0.00000 0.00000 0.00000 + C 3.03844 1.41162 10.37265 0.02802 -0.03771 0.03611 815.19490 176.70960 -181.33349 -0.01454 0.00000 0.00000 0.00000 + C 4.49787 1.36040 10.55813 -0.01996 0.00243 -0.03953 1556.42412 914.92117 412.22597 -0.01550 0.00000 0.00000 0.00000 + C 6.21244 2.29644 -0.57937 -0.02523 0.01607 0.02733 -539.49209 995.61506 -441.74383 -0.00113 0.00000 0.00000 0.00000 + C 0.48970 2.33676 -0.38192 -0.00541 0.01296 -0.00355 -1020.46482 -391.23673 198.63849 -0.01856 0.00000 0.00000 0.00000 + C 6.86527 3.55587 -0.43101 0.00652 0.00729 -0.00483 462.43758 -148.78971 -50.87431 0.00764 0.00000 0.00000 0.00000 + C -0.23041 3.61237 -0.47490 -0.00200 -0.06360 0.01504 -630.59139 493.15852 1116.25164 0.00075 0.00000 0.00000 0.00000 + C 2.35690 2.62024 10.35196 -0.00318 0.00669 0.01682 131.67069 -432.20159 -48.08119 0.03590 0.00000 0.00000 0.00000 + C 5.20844 2.59228 10.50811 -0.03652 0.00435 -0.02040 292.39455 -527.22874 680.70044 0.02607 0.00000 0.00000 0.00000 + C 3.04590 3.83835 10.37482 -0.00096 0.03617 0.03978 -1.52360 -445.58725 -1040.06924 -0.01514 0.00000 0.00000 0.00000 + C 4.45483 3.80787 10.50137 0.02562 0.02361 -0.01891 1721.59311 535.03492 832.57705 -0.01088 0.00000 0.00000 0.00000 + C 1.92439 -0.12121 -0.56990 -0.03605 -0.02726 0.01956 -928.75602 -706.32218 154.33251 -0.00711 0.00000 0.00000 0.00000 + C 4.72242 -0.24854 -0.44669 0.03573 0.09123 -0.01560 -818.22501 -1105.21421 -644.64710 0.02108 0.00000 0.00000 0.00000 + C 2.58871 1.10488 -0.67194 0.04564 -0.01308 0.02920 -698.77316 1812.45440 -662.48118 0.00602 0.00000 0.00000 0.00000 + C 4.04694 1.02525 -0.68206 -0.01799 0.00510 0.03417 -640.28037 -930.34000 -1077.73117 -0.02445 0.00000 0.00000 0.00000 + C 6.60326 0.18006 10.46427 0.02773 0.02347 -0.00743 464.47129 530.65277 -143.15648 0.02434 0.00000 0.00000 0.00000 + C 0.92769 0.10303 10.58195 -0.02851 0.01049 0.00561 -57.78945 -526.57617 -432.92412 0.03730 0.00000 0.00000 0.00000 + C 7.35357 1.41611 10.38733 -0.02319 -0.00113 -0.00319 -464.55599 225.84706 1015.80155 -0.01817 0.00000 0.00000 0.00000 + C 0.26732 1.34149 10.41293 -0.03423 0.01674 0.02202 689.78243 676.16489 -281.38039 0.00028 0.00000 0.00000 0.00000 + C 1.91684 2.31415 -0.38196 -0.02462 0.00988 -0.02145 1129.76031 -382.64966 435.91941 0.01600 0.00000 0.00000 0.00000 + C 4.76541 2.25617 -0.52398 0.01300 -0.00789 -0.00740 -682.56199 483.94832 -523.78891 -0.00362 0.00000 0.00000 0.00000 + C 2.58736 3.54506 -0.33633 0.04876 0.00913 -0.03111 -864.04220 -1065.76648 -801.15752 -0.01866 0.00000 0.00000 0.00000 + C 4.08029 3.48605 -0.37119 -0.06746 -0.03132 -0.01257 60.72665 -445.63959 -964.30071 0.01129 0.00000 0.00000 0.00000 + C 6.57644 2.65378 10.27065 0.05585 -0.01493 0.04638 275.86588 -512.51018 578.90549 -0.01224 0.00000 0.00000 0.00000 + C 0.97116 2.56524 10.53740 -0.04400 0.02723 -0.00863 -402.37772 688.15326 -249.96637 -0.00097 0.00000 0.00000 0.00000 + C 7.29496 3.89926 10.46586 0.02297 -0.05359 0.00654 424.06353 -853.36635 980.13512 0.01041 0.00000 0.00000 0.00000 + C 0.19440 3.80249 10.73144 0.01339 -0.00283 -0.05409 1027.91631 -169.69705 -1039.11148 -0.04077 0.00000 0.00000 0.00000 +32 +time= 668.000 (fs) Energy= -186.47583 (Hartree) Temperature= 898.476 (Given Temp.= 610.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.15204 -0.12356 -0.36796 0.00897 -0.03372 -0.02339 256.18316 925.62520 159.96686 -0.01612 0.00000 0.00000 0.00000 + C 0.45552 -0.11769 -0.51462 0.04665 0.01626 0.02237 -263.54008 348.91485 -393.49575 0.00840 0.00000 0.00000 0.00000 + C 6.92785 1.07635 -0.47365 -0.05543 0.01604 0.01088 0.55104 -2249.85304 687.86908 0.00782 0.00000 0.00000 0.00000 + C -0.21360 1.11728 -0.31470 0.00952 -0.01189 -0.03913 -324.09223 1984.73781 1571.28459 0.01309 0.00000 0.00000 0.00000 + C 2.29732 0.18849 10.57550 0.06989 -0.03629 -0.04078 220.76250 -556.02604 -992.96414 -0.00972 0.00000 0.00000 0.00000 + C 5.20894 0.14125 10.44797 -0.02549 -0.00255 0.01839 -1028.31108 473.08964 984.45871 0.00621 0.00000 0.00000 0.00000 + C 3.04794 1.41185 10.37231 0.02305 -0.03837 0.03664 949.72897 22.92560 -34.36895 -0.01865 0.00000 0.00000 0.00000 + C 4.51293 1.36985 10.56069 -0.03855 -0.00614 -0.03830 1506.29017 944.66097 255.80391 -0.01045 0.00000 0.00000 0.00000 + C 6.20588 2.30728 -0.58274 -0.01688 -0.00533 0.02859 -656.43825 1084.08554 -337.04861 -0.00917 0.00000 0.00000 0.00000 + C 0.47906 2.33331 -0.38004 0.00892 0.02668 -0.00070 -1064.85886 -345.43571 187.98336 -0.02090 0.00000 0.00000 0.00000 + C 6.87026 3.55465 -0.43173 -0.00499 0.01164 -0.00249 499.56654 -121.45905 -72.21746 0.01119 0.00000 0.00000 0.00000 + C -0.23693 3.61475 -0.46287 0.00645 -0.06287 0.01147 -652.41062 237.97689 1202.87712 0.00380 0.00000 0.00000 0.00000 + C 2.35812 2.61611 10.35217 -0.00242 0.00899 0.01581 121.22478 -413.46746 21.10197 0.03668 0.00000 0.00000 0.00000 + C 5.20990 2.58708 10.51421 -0.02459 0.01854 -0.02096 146.05881 -520.27900 609.93887 0.02781 0.00000 0.00000 0.00000 + C 3.04584 3.83531 10.36585 0.00956 0.03634 0.04247 -5.54074 -303.93977 -896.12554 -0.01681 0.00000 0.00000 0.00000 + C 4.47348 3.81432 10.50908 0.00258 0.01651 -0.02095 1865.46175 645.17742 771.28136 -0.01536 0.00000 0.00000 0.00000 + C 1.91339 -0.12956 -0.56750 -0.02785 -0.01253 0.01583 -1099.26601 -835.29430 239.30592 -0.01405 0.00000 0.00000 0.00000 + C 4.71555 -0.25602 -0.45392 0.04160 0.09875 -0.01551 -686.41840 -747.57220 -723.68740 0.01712 0.00000 0.00000 0.00000 + C 2.58348 1.12284 -0.67749 0.04777 -0.04752 0.02848 -522.99010 1796.58560 -554.67890 0.00644 0.00000 0.00000 0.00000 + C 4.03965 1.01596 -0.69164 -0.01499 0.01498 0.03500 -729.11708 -928.89275 -958.06141 -0.02638 0.00000 0.00000 0.00000 + C 6.60917 0.18646 10.46250 0.01912 0.00839 -0.00377 590.27758 640.12076 -177.34292 0.01798 0.00000 0.00000 0.00000 + C 0.92591 0.09809 10.57776 -0.02096 0.02229 0.00297 -178.14750 -493.96430 -418.78648 0.03477 0.00000 0.00000 0.00000 + C 7.34785 1.41837 10.39757 -0.01022 -0.00415 -0.00615 -571.39636 225.99858 1024.13198 -0.01269 0.00000 0.00000 0.00000 + C 0.27293 1.34910 10.41097 -0.04238 0.00844 0.02381 561.48109 760.60747 -195.44164 -0.00509 0.00000 0.00000 0.00000 + C 1.92736 2.31066 -0.37841 -0.04885 0.01423 -0.02133 1051.05140 -349.52210 355.52619 0.02116 0.00000 0.00000 0.00000 + C 4.75898 2.26079 -0.52964 0.01754 -0.01909 -0.00911 -642.83687 461.34084 -565.96167 -0.00139 0.00000 0.00000 0.00000 + C 2.58058 3.53456 -0.34581 0.05434 0.02243 -0.02897 -678.75178 -1050.36502 -948.34212 -0.01624 0.00000 0.00000 0.00000 + C 4.07810 3.48019 -0.38157 -0.07278 -0.02811 -0.01163 -219.85017 -586.00156 -1037.51090 0.01524 0.00000 0.00000 0.00000 + C 6.58159 2.64793 10.27850 0.05062 -0.01059 0.04756 515.15173 -585.83904 785.01909 -0.00943 0.00000 0.00000 0.00000 + C 0.96521 2.57340 10.53449 -0.03039 0.01823 -0.01025 -594.82361 816.68616 -291.42773 0.00258 0.00000 0.00000 0.00000 + C 7.30025 3.88830 10.47614 0.01849 -0.03850 0.00325 529.12857 -1095.51566 1028.35383 0.00440 0.00000 0.00000 0.00000 + C 0.20546 3.80064 10.71856 0.00150 -0.00122 -0.04970 1105.87164 -185.10635 -1287.44121 -0.03224 0.00000 0.00000 0.00000 +32 +time= 669.000 (fs) Energy= -186.47136 (Hartree) Temperature= 919.711 (Given Temp.= 610.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.15502 -0.11554 -0.36731 -0.00065 -0.05162 -0.02307 298.45744 802.25600 65.29376 -0.01320 0.00000 0.00000 0.00000 + C 0.45478 -0.11346 -0.51769 0.03962 0.01617 0.02769 -73.75231 423.31108 -307.56206 0.00514 0.00000 0.00000 0.00000 + C 6.92554 1.05410 -0.46619 -0.05603 0.05321 0.00852 -230.75261 -2225.02117 746.09066 0.00852 0.00000 0.00000 0.00000 + C -0.21651 1.13701 -0.30032 0.00659 -0.04069 -0.04244 -290.41540 1972.32059 1437.35601 0.01544 0.00000 0.00000 0.00000 + C 2.30249 0.18131 10.56368 0.06566 -0.03157 -0.03890 516.59471 -717.87331 -1181.81512 -0.00929 0.00000 0.00000 0.00000 + C 5.19740 0.14597 10.45877 0.00319 -0.00265 0.01555 -1153.93788 471.32586 1079.60256 0.00856 0.00000 0.00000 0.00000 + C 3.05858 1.41048 10.37348 0.01653 -0.03638 0.03624 1063.74130 -136.76565 117.83722 -0.02212 0.00000 0.00000 0.00000 + C 4.52667 1.37921 10.56170 -0.05633 -0.01520 -0.03644 1373.65648 936.76546 100.70030 -0.00436 0.00000 0.00000 0.00000 + C 6.19848 2.31810 -0.58498 -0.01015 -0.02344 0.02938 -739.13753 1082.17249 -224.11175 -0.01656 0.00000 0.00000 0.00000 + C 0.46858 2.33090 -0.37815 0.02221 0.04004 0.00182 -1047.56918 -240.55021 188.53261 -0.02119 0.00000 0.00000 0.00000 + C 6.87514 3.55390 -0.43257 -0.01610 0.01405 -0.00023 488.11973 -75.14170 -84.02730 0.01369 0.00000 0.00000 0.00000 + C -0.24331 3.61455 -0.45013 0.01568 -0.05765 0.00768 -637.68724 -19.91697 1273.22838 0.00561 0.00000 0.00000 0.00000 + C 2.35925 2.61227 10.35304 -0.00151 0.01044 0.01499 113.43540 -383.67405 87.42634 0.03499 0.00000 0.00000 0.00000 + C 5.21037 2.58255 10.51955 -0.00994 0.03338 -0.02156 46.17868 -452.64961 533.84583 0.02786 0.00000 0.00000 0.00000 + C 3.04619 3.83373 10.35850 0.01865 0.03407 0.04425 34.26147 -157.95443 -735.71894 -0.01714 0.00000 0.00000 0.00000 + C 4.49259 3.82158 10.51606 -0.01967 0.00795 -0.02269 1911.20315 726.16809 698.26708 -0.01880 0.00000 0.00000 0.00000 + C 1.90103 -0.13859 -0.56441 -0.01766 0.00110 0.01197 -1236.05197 -903.21014 309.78312 -0.01974 0.00000 0.00000 0.00000 + C 4.71030 -0.25951 -0.46194 0.04305 0.09839 -0.01489 -525.63205 -349.46556 -802.02867 0.01164 0.00000 0.00000 0.00000 + C 2.58015 1.13916 -0.68195 0.04812 -0.07902 0.02723 -333.40165 1631.94502 -446.25240 0.00653 0.00000 0.00000 0.00000 + C 4.03159 1.00712 -0.69994 -0.01038 0.02428 0.03532 -805.31953 -883.75873 -830.00485 -0.02662 0.00000 0.00000 0.00000 + C 6.61598 0.19333 10.46054 0.00917 -0.00800 0.00036 681.13456 687.14454 -196.43106 0.01024 0.00000 0.00000 0.00000 + C 0.92322 0.09399 10.57362 -0.01044 0.03384 0.00002 -268.92154 -410.19647 -414.27306 0.03001 0.00000 0.00000 0.00000 + C 7.34160 1.42050 10.40775 0.00352 -0.00770 -0.00875 -624.70828 212.93247 1017.61941 -0.00600 0.00000 0.00000 0.00000 + C 0.27689 1.35720 10.40997 -0.04886 -0.00012 0.02535 395.16344 810.11524 -99.78702 -0.01011 0.00000 0.00000 0.00000 + C 1.93602 2.30769 -0.37568 -0.06907 0.01860 -0.02068 866.91311 -296.66095 273.13741 0.02548 0.00000 0.00000 0.00000 + C 4.75316 2.26469 -0.53579 0.02048 -0.02862 -0.01044 -581.65957 390.31923 -614.65270 0.00100 0.00000 0.00000 0.00000 + C 2.57593 3.52479 -0.35668 0.05687 0.03418 -0.02653 -464.67049 -976.43118 -1087.07289 -0.01345 0.00000 0.00000 0.00000 + C 4.07282 3.47304 -0.39262 -0.07267 -0.01906 -0.01106 -527.68134 -714.27650 -1105.52269 0.01771 0.00000 0.00000 0.00000 + C 6.58895 2.64152 10.28848 0.04140 -0.00563 0.04812 736.09450 -641.00489 998.15132 -0.00635 0.00000 0.00000 0.00000 + C 0.95789 2.58248 10.53109 -0.01429 0.00725 -0.01206 -732.75386 908.08894 -339.72369 0.00651 0.00000 0.00000 0.00000 + C 7.30642 3.87553 10.48675 0.01408 -0.02168 -0.00020 616.21666 -1276.68291 1061.14773 -0.00182 0.00000 0.00000 0.00000 + C 0.21679 3.79870 10.70337 -0.01132 0.00192 -0.04444 1132.88179 -193.63058 -1519.03553 -0.02218 0.00000 0.00000 0.00000 +32 +time= 670.000 (fs) Energy= -186.46299 (Hartree) Temperature= 904.558 (Given Temp.= 609.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.15803 -0.10954 -0.36761 -0.01164 -0.06812 -0.02252 300.50712 599.91194 -29.82748 -0.00921 0.00000 0.00000 0.00000 + C 0.45569 -0.10848 -0.51966 0.02987 0.01318 0.03265 90.22487 497.45138 -197.06685 0.00176 0.00000 0.00000 0.00000 + C 6.92086 1.03371 -0.45825 -0.04971 0.08725 0.00643 -467.89519 -2038.60674 793.43249 0.00950 0.00000 0.00000 0.00000 + C -0.21918 1.15535 -0.28749 0.00094 -0.06758 -0.04500 -267.55124 1834.09839 1283.30564 0.01653 0.00000 0.00000 0.00000 + C 2.31047 0.17270 10.55006 0.05740 -0.02522 -0.03580 798.48157 -860.82272 -1362.71496 -0.00837 0.00000 0.00000 0.00000 + C 5.18581 0.15065 10.47038 0.03104 -0.00174 0.01227 -1158.93577 467.76944 1161.52007 0.01077 0.00000 0.00000 0.00000 + C 3.07007 1.40758 10.37619 0.00865 -0.03207 0.03485 1149.54614 -290.50832 270.71592 -0.02475 0.00000 0.00000 0.00000 + C 4.53828 1.38810 10.56120 -0.07167 -0.02386 -0.03403 1160.75270 888.30357 -49.55795 0.00214 0.00000 0.00000 0.00000 + C 6.19055 2.32812 -0.58603 -0.00488 -0.03780 0.02976 -793.16150 1001.68135 -105.25973 -0.02292 0.00000 0.00000 0.00000 + C 0.45886 2.33013 -0.37616 0.03393 0.05147 0.00394 -971.61963 -77.48874 199.11240 -0.01950 0.00000 0.00000 0.00000 + C 6.87943 3.55372 -0.43343 -0.02604 0.01440 0.00180 428.82770 -17.76914 -86.34838 0.01518 0.00000 0.00000 0.00000 + C -0.24914 3.61194 -0.43688 0.02464 -0.04860 0.00377 -582.43251 -260.45261 1325.43631 0.00612 0.00000 0.00000 0.00000 + C 2.36034 2.60881 10.35456 -0.00024 0.01106 0.01426 108.99380 -346.25726 151.25245 0.03091 0.00000 0.00000 0.00000 + C 5.21042 2.57934 10.52407 0.00555 0.04733 -0.02194 5.51212 -320.71449 452.47935 0.02618 0.00000 0.00000 0.00000 + C 3.04731 3.83355 10.35287 0.02591 0.02918 0.04503 112.55884 -18.46289 -563.01501 -0.01621 0.00000 0.00000 0.00000 + C 4.51119 3.82929 10.52221 -0.03992 -0.00151 -0.02397 1859.60245 770.83966 614.79544 -0.02097 0.00000 0.00000 0.00000 + C 1.88774 -0.14772 -0.56076 -0.00553 0.01290 0.00813 -1329.27104 -912.94170 364.57921 -0.02363 0.00000 0.00000 0.00000 + C 4.70675 -0.25896 -0.47071 0.04027 0.09035 -0.01380 -354.55634 55.04513 -876.81734 0.00505 0.00000 0.00000 0.00000 + C 2.57877 1.15245 -0.68535 0.04570 -0.10451 0.02595 -138.12269 1328.56395 -339.87896 0.00631 0.00000 0.00000 0.00000 + C 4.02298 0.99916 -0.70690 -0.00420 0.03256 0.03507 -861.33290 -796.60646 -696.02056 -0.02510 0.00000 0.00000 0.00000 + C 6.62328 0.19998 10.45856 -0.00103 -0.02429 0.00473 730.18736 664.73649 -198.06597 0.00163 0.00000 0.00000 0.00000 + C 0.92005 0.09123 10.56941 0.00185 0.04408 -0.00306 -316.66256 -275.65753 -420.77159 0.02325 0.00000 0.00000 0.00000 + C 7.33541 1.42234 10.41772 0.01731 -0.01191 -0.01084 -619.93141 184.26556 997.29666 0.00152 0.00000 0.00000 0.00000 + C 0.27886 1.36542 10.41002 -0.05313 -0.00842 0.02649 197.85421 822.52391 4.24267 -0.01457 0.00000 0.00000 0.00000 + C 1.94195 2.30545 -0.37377 -0.08374 0.02201 -0.01998 592.86637 -223.83368 191.28148 0.02820 0.00000 0.00000 0.00000 + C 4.74811 2.26746 -0.54247 0.02145 -0.03571 -0.01125 -505.50168 277.28137 -667.93940 0.00338 0.00000 0.00000 0.00000 + C 2.57358 3.51630 -0.36883 0.05588 0.04337 -0.02386 -235.00116 -849.47019 -1214.93685 -0.01034 0.00000 0.00000 0.00000 + C 4.06443 3.46499 -0.40432 -0.06694 -0.00522 -0.01086 -838.86167 -805.03082 -1169.17249 0.01869 0.00000 0.00000 0.00000 + C 6.59815 2.63477 10.30063 0.02915 0.00007 0.04790 920.36782 -674.61191 1214.52761 -0.00287 0.00000 0.00000 0.00000 + C 0.94985 2.59201 10.52713 0.00324 -0.00541 -0.01391 -803.90450 952.76176 -395.37522 0.01054 0.00000 0.00000 0.00000 + C 7.31326 3.86166 10.49753 0.01008 -0.00433 -0.00376 684.71546 -1387.30203 1077.16675 -0.00802 0.00000 0.00000 0.00000 + C 0.22783 3.79682 10.68609 -0.02432 0.00697 -0.03841 1103.74325 -188.69668 -1728.37572 -0.01119 0.00000 0.00000 0.00000 +32 +time= 671.000 (fs) Energy= -186.45339 (Hartree) Temperature= 866.011 (Given Temp.= 609.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.16059 -0.10630 -0.36885 -0.02283 -0.08147 -0.02191 256.02564 324.33686 -123.94510 -0.00471 0.00000 0.00000 0.00000 + C 0.45784 -0.10289 -0.52030 0.01781 0.00806 0.03704 215.72484 558.84954 -63.79331 -0.00125 0.00000 0.00000 0.00000 + C 6.91405 1.01669 -0.44995 -0.03866 0.11632 0.00470 -680.93447 -1702.33091 830.62010 0.01055 0.00000 0.00000 0.00000 + C -0.22185 1.17112 -0.27636 -0.00584 -0.08997 -0.04685 -267.13220 1577.02895 1112.89766 0.01612 0.00000 0.00000 0.00000 + C 2.32095 0.16293 10.53476 0.04602 -0.01697 -0.03154 1047.87933 -977.08313 -1529.66476 -0.00685 0.00000 0.00000 0.00000 + C 5.17536 0.15531 10.48266 0.05589 -0.00006 0.00867 -1044.98507 466.72430 1227.89194 0.01271 0.00000 0.00000 0.00000 + C 3.08208 1.40330 10.38039 -0.00025 -0.02604 0.03245 1200.71287 -427.79282 419.30819 -0.02638 0.00000 0.00000 0.00000 + C 4.54705 1.39610 10.55928 -0.08285 -0.03085 -0.03120 877.79992 800.72561 -191.83798 0.00842 0.00000 0.00000 0.00000 + C 6.18231 2.33670 -0.58586 -0.00061 -0.04845 0.02972 -823.87791 857.56011 17.20315 -0.02793 0.00000 0.00000 0.00000 + C 0.45043 2.33148 -0.37398 0.04328 0.05889 0.00574 -843.20583 135.69352 218.14472 -0.01620 0.00000 0.00000 0.00000 + C 6.88269 3.55414 -0.43423 -0.03413 0.01277 0.00348 326.13047 41.95832 -79.99389 0.01585 0.00000 0.00000 0.00000 + C -0.25401 3.60728 -0.42329 0.03207 -0.03662 -0.00015 -487.55116 -466.14567 1358.59247 0.00553 0.00000 0.00000 0.00000 + C 2.36144 2.60576 10.35668 0.00149 0.01099 0.01359 109.46099 -304.77024 212.59897 0.02474 0.00000 0.00000 0.00000 + C 5.21071 2.57806 10.52775 0.01984 0.05851 -0.02183 28.71173 -127.94390 367.13490 0.02287 0.00000 0.00000 0.00000 + C 3.04953 3.83458 10.34904 0.03135 0.02174 0.04470 221.89912 102.76555 -383.04451 -0.01413 0.00000 0.00000 0.00000 + C 4.52837 3.83704 10.52744 -0.05705 -0.01108 -0.02474 1717.97109 774.72422 523.13945 -0.02179 0.00000 0.00000 0.00000 + C 1.87404 -0.15643 -0.55673 0.00849 0.02263 0.00439 -1369.77465 -871.24961 403.21881 -0.02544 0.00000 0.00000 0.00000 + C 4.70483 -0.25464 -0.48017 0.03429 0.07606 -0.01240 -191.63029 431.78912 -945.79700 -0.00204 0.00000 0.00000 0.00000 + C 2.57927 1.16156 -0.68771 0.03946 -0.12163 0.02529 50.25982 911.11229 -236.37524 0.00564 0.00000 0.00000 0.00000 + C 4.01408 0.99244 -0.71249 0.00332 0.03938 0.03433 -890.15469 -671.57306 -559.22336 -0.02186 0.00000 0.00000 0.00000 + C 6.63064 0.20570 10.45675 -0.01060 -0.03917 0.00922 735.51375 572.41585 -181.00446 -0.00726 0.00000 0.00000 0.00000 + C 0.91692 0.09027 10.56502 0.01442 0.05191 -0.00620 -313.12303 -95.82849 -439.05056 0.01496 0.00000 0.00000 0.00000 + C 7.32984 1.42371 10.42737 0.03022 -0.01681 -0.01231 -556.01930 137.15023 965.32275 0.00936 0.00000 0.00000 0.00000 + C 0.27866 1.37340 10.41116 -0.05465 -0.01590 0.02719 -20.61826 798.32694 114.52156 -0.01824 0.00000 0.00000 0.00000 + C 1.94447 2.30410 -0.37266 -0.09173 0.02343 -0.01984 252.17932 -135.14410 110.63961 0.02874 0.00000 0.00000 0.00000 + C 4.74388 2.26878 -0.54971 0.02017 -0.03968 -0.01151 -422.84896 132.32964 -723.56419 0.00543 0.00000 0.00000 0.00000 + C 2.57352 3.50950 -0.38213 0.05082 0.04912 -0.02094 -5.52375 -680.15180 -1330.23840 -0.00685 0.00000 0.00000 0.00000 + C 4.05315 3.45662 -0.41661 -0.05598 0.01102 -0.01103 -1128.48647 -837.35619 -1229.78510 0.01842 0.00000 0.00000 0.00000 + C 6.60869 2.62794 10.31493 0.01500 0.00635 0.04677 1053.82232 -683.16588 1429.87899 0.00110 0.00000 0.00000 0.00000 + C 0.94184 2.60144 10.52255 0.02086 -0.01915 -0.01567 -800.99420 942.80422 -458.48836 0.01432 0.00000 0.00000 0.00000 + C 7.32062 3.84743 10.50828 0.00659 0.01250 -0.00743 735.69784 -1423.59013 1075.67636 -0.01383 0.00000 0.00000 0.00000 + C 0.23800 3.79519 10.66698 -0.03643 0.01392 -0.03177 1017.07119 -162.16935 -1910.98342 -0.00001 0.00000 0.00000 0.00000 +32 +time= 672.000 (fs) Energy= -186.44592 (Hartree) Temperature= 825.234 (Given Temp.= 609.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.16223 -0.10641 -0.37101 -0.03250 -0.08942 -0.02144 163.92176 -10.79762 -216.34065 -0.00033 0.00000 0.00000 0.00000 + C 0.46076 -0.09691 -0.51940 0.00418 0.00184 0.04070 292.09826 598.42971 89.48928 -0.00344 0.00000 0.00000 0.00000 + C 6.90556 1.00432 -0.44136 -0.02598 0.13818 0.00343 -848.96262 -1237.13200 859.11231 0.01131 0.00000 0.00000 0.00000 + C -0.22480 1.18332 -0.26706 -0.01181 -0.10549 -0.04800 -294.24293 1220.06261 930.16382 0.01413 0.00000 0.00000 0.00000 + C 2.33346 0.15235 10.51799 0.03259 -0.00673 -0.02622 1250.50835 -1058.14176 -1677.23801 -0.00471 0.00000 0.00000 0.00000 + C 5.16712 0.16003 10.49543 0.07611 0.00185 0.00494 -823.90947 471.55271 1277.16229 0.01415 0.00000 0.00000 0.00000 + C 3.09421 1.39789 10.38597 -0.00985 -0.01899 0.02904 1212.66021 -540.62757 558.70678 -0.02686 0.00000 0.00000 0.00000 + C 4.55248 1.40292 10.55605 -0.08828 -0.03488 -0.02804 542.91009 681.17515 -323.60806 0.01393 0.00000 0.00000 0.00000 + C 6.17396 2.34335 -0.58445 0.00319 -0.05580 0.02936 -835.26363 665.44168 140.92840 -0.03122 0.00000 0.00000 0.00000 + C 0.44371 2.33530 -0.37154 0.04955 0.06031 0.00733 -672.36862 381.98167 244.34886 -0.01173 0.00000 0.00000 0.00000 + C 6.88457 3.55510 -0.43490 -0.03970 0.00935 0.00481 187.81389 95.53036 -66.39163 0.01592 0.00000 0.00000 0.00000 + C -0.25761 3.60105 -0.40957 0.03681 -0.02266 -0.00393 -359.46076 -623.37022 1372.64445 0.00423 0.00000 0.00000 0.00000 + C 2.36260 2.60314 10.35940 0.00360 0.01032 0.01294 116.85710 -262.33132 271.37996 0.01701 0.00000 0.00000 0.00000 + C 5.21182 2.57920 10.53055 0.03096 0.06501 -0.02112 111.50549 113.90695 280.33907 0.01818 0.00000 0.00000 0.00000 + C 3.05308 3.83652 10.34702 0.03519 0.01196 0.04332 354.64522 194.26853 -201.36706 -0.01110 0.00000 0.00000 0.00000 + C 4.54336 3.84441 10.53170 -0.07023 -0.01962 -0.02501 1499.39147 737.05005 425.93977 -0.02137 0.00000 0.00000 0.00000 + C 1.86055 -0.16430 -0.55247 0.02412 0.03044 0.00080 -1349.23941 -786.54082 425.81519 -0.02521 0.00000 0.00000 0.00000 + C 4.70432 -0.24712 -0.49025 0.02636 0.05752 -0.01081 -51.15108 752.65601 -1007.55131 -0.00892 0.00000 0.00000 0.00000 + C 2.58142 1.16571 -0.68905 0.02873 -0.12905 0.02575 214.87493 415.36036 -133.77033 0.00427 0.00000 0.00000 0.00000 + C 4.00522 0.98729 -0.71672 0.01192 0.04461 0.03315 -885.92593 -515.09753 -422.53298 -0.01708 0.00000 0.00000 0.00000 + C 6.63763 0.20986 10.45530 -0.01879 -0.05145 0.01356 699.42307 415.80068 -144.63842 -0.01576 0.00000 0.00000 0.00000 + C 0.91436 0.09146 10.56033 0.02588 0.05645 -0.00929 -256.53292 118.97110 -469.56255 0.00571 0.00000 0.00000 0.00000 + C 7.32548 1.42440 10.43662 0.04129 -0.02225 -0.01316 -436.36589 68.80373 924.56705 0.01689 0.00000 0.00000 0.00000 + C 0.27618 1.38081 10.41345 -0.05314 -0.02219 0.02730 -247.96800 740.85973 228.78599 -0.02082 0.00000 0.00000 0.00000 + C 1.94321 2.30371 -0.37237 -0.09231 0.02213 -0.02075 -126.39309 -39.17671 29.36626 0.02687 0.00000 0.00000 0.00000 + C 4.74044 2.26847 -0.55750 0.01641 -0.04006 -0.01117 -343.53866 -31.13316 -779.19000 0.00683 0.00000 0.00000 0.00000 + C 2.57558 3.50466 -0.39645 0.04136 0.05100 -0.01778 205.69923 -483.27598 -1431.62352 -0.00293 0.00000 0.00000 0.00000 + C 4.03941 3.44861 -0.42950 -0.04039 0.02700 -0.01151 -1373.33340 -800.55399 -1288.88915 0.01730 0.00000 0.00000 0.00000 + C 6.61997 2.62130 10.33133 0.00025 0.01285 0.04483 1127.55149 -664.11475 1639.73961 0.00551 0.00000 0.00000 0.00000 + C 0.93461 2.61017 10.51726 0.03711 -0.03271 -0.01708 -722.87472 873.38937 -528.54532 0.01749 0.00000 0.00000 0.00000 + C 7.32833 3.83356 10.51885 0.00352 0.02805 -0.01106 771.04718 -1386.94232 1056.39688 -0.01881 0.00000 0.00000 0.00000 + C 0.24676 3.79413 10.64634 -0.04634 0.02233 -0.02494 876.62341 -106.00464 -2063.63698 0.01057 0.00000 0.00000 0.00000 +32 +time= 673.000 (fs) Energy= -186.44355 (Hartree) Temperature= 805.028 (Given Temp.= 608.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.16253 -0.11023 -0.37408 -0.03886 -0.08959 -0.02121 30.42143 -382.20814 -307.24370 0.00341 0.00000 0.00000 0.00000 + C 0.46388 -0.09080 -0.51681 -0.01003 -0.00477 0.04351 312.04468 611.29993 259.30165 -0.00456 0.00000 0.00000 0.00000 + C 6.89592 0.99758 -0.43255 -0.01472 0.15040 0.00260 -964.25317 -674.15376 880.87169 0.01132 0.00000 0.00000 0.00000 + C -0.22825 1.19124 -0.25967 -0.01550 -0.11251 -0.04860 -345.83949 792.68256 738.98375 0.01067 0.00000 0.00000 0.00000 + C 2.34743 0.14140 10.49998 0.01807 0.00530 -0.02016 1396.82847 -1095.32132 -1800.79660 -0.00220 0.00000 0.00000 0.00000 + C 5.16197 0.16486 10.50852 0.09052 0.00336 0.00122 -515.05925 483.39269 1308.85201 0.01488 0.00000 0.00000 0.00000 + C 3.10603 1.39165 10.39281 -0.01985 -0.01158 0.02472 1182.40032 -624.20657 684.17215 -0.02601 0.00000 0.00000 0.00000 + C 4.55429 1.40834 10.55162 -0.08684 -0.03516 -0.02455 181.10403 542.29422 -442.88837 0.01822 0.00000 0.00000 0.00000 + C 6.16567 2.34775 -0.58181 0.00679 -0.06031 0.02880 -829.31463 439.54208 264.09368 -0.03258 0.00000 0.00000 0.00000 + C 0.43898 2.34166 -0.36877 0.05218 0.05431 0.00886 -472.48685 635.78301 276.93817 -0.00661 0.00000 0.00000 0.00000 + C 6.88482 3.55645 -0.43537 -0.04230 0.00442 0.00584 24.60838 135.20120 -46.98357 0.01563 0.00000 0.00000 0.00000 + C -0.25970 3.59382 -0.39589 0.03792 -0.00752 -0.00744 -209.74548 -722.90017 1368.33836 0.00269 0.00000 0.00000 0.00000 + C 2.36393 2.60092 10.36267 0.00601 0.00916 0.01228 132.85729 -221.75475 327.47986 0.00842 0.00000 0.00000 0.00000 + C 5.21423 2.58305 10.53250 0.03755 0.06554 -0.01975 241.07249 384.87472 195.09440 0.01250 0.00000 0.00000 0.00000 + C 3.05812 3.83898 10.34679 0.03761 0.00037 0.04100 503.91389 245.64061 -23.23051 -0.00741 0.00000 0.00000 0.00000 + C 4.55557 3.85103 10.53496 -0.07881 -0.02606 -0.02478 1220.90873 662.05781 325.79748 -0.01989 0.00000 0.00000 0.00000 + C 1.84794 -0.17097 -0.54814 0.04055 0.03648 -0.00260 -1260.86805 -667.00422 432.86859 -0.02320 0.00000 0.00000 0.00000 + C 4.70490 -0.23714 -0.50086 0.01774 0.03687 -0.00911 57.89298 998.12777 -1061.24770 -0.01491 0.00000 0.00000 0.00000 + C 2.58478 1.16454 -0.68933 0.01367 -0.12686 0.02744 336.06537 -116.87705 -27.99025 0.00205 0.00000 0.00000 0.00000 + C 3.99678 0.98395 -0.71960 0.02117 0.04817 0.03156 -844.14395 -334.33882 -288.56634 -0.01111 0.00000 0.00000 0.00000 + C 6.64391 0.21192 10.45440 -0.02515 -0.06038 0.01768 627.55086 205.78910 -89.58067 -0.02330 0.00000 0.00000 0.00000 + C 0.91284 0.09501 10.55520 0.03513 0.05712 -0.01225 -151.27847 354.42358 -512.23663 -0.00381 0.00000 0.00000 0.00000 + C 7.32279 1.42417 10.44540 0.04945 -0.02785 -0.01342 -268.67908 -22.96101 878.02876 0.02352 0.00000 0.00000 0.00000 + C 0.27147 1.38737 10.41689 -0.04838 -0.02703 0.02679 -470.78973 655.21578 344.14335 -0.02205 0.00000 0.00000 0.00000 + C 1.93810 2.30423 -0.37293 -0.08561 0.01820 -0.02282 -510.79487 52.38529 -56.52704 0.02272 0.00000 0.00000 0.00000 + C 4.73766 2.26650 -0.56582 0.01033 -0.03685 -0.01025 -278.38946 -197.75132 -832.37649 0.00734 0.00000 0.00000 0.00000 + C 2.57937 3.50191 -0.41163 0.02738 0.04902 -0.01434 379.26652 -275.68987 -1517.96889 0.00150 0.00000 0.00000 0.00000 + C 4.02388 3.44166 -0.44298 -0.02081 0.04050 -0.01228 -1553.03975 -695.42489 -1347.95462 0.01564 0.00000 0.00000 0.00000 + C 6.63135 2.61513 10.34973 -0.01375 0.01899 0.04217 1138.49434 -616.54863 1840.25830 0.01011 0.00000 0.00000 0.00000 + C 0.92886 2.61762 10.51122 0.05053 -0.04453 -0.01793 -575.07246 745.20043 -604.10147 0.01968 0.00000 0.00000 0.00000 + C 7.33625 3.82073 10.52904 0.00062 0.04169 -0.01447 792.41917 -1282.57119 1019.71993 -0.02247 0.00000 0.00000 0.00000 + C 0.25368 3.79399 10.62449 -0.05275 0.03101 -0.01839 691.90574 -14.19907 -2185.24926 0.01980 0.00000 0.00000 0.00000 +32 +time= 674.000 (fs) Energy= -186.44781 (Hartree) Temperature= 821.867 (Given Temp.= 608.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.16123 -0.11779 -0.37806 -0.04076 -0.08043 -0.02115 -130.58831 -756.51573 -397.36184 0.00610 0.00000 0.00000 0.00000 + C 0.46661 -0.08484 -0.51240 -0.02357 -0.01120 0.04536 272.60603 595.74113 441.59468 -0.00461 0.00000 0.00000 0.00000 + C 6.88560 0.99703 -0.42357 -0.00692 0.15121 0.00205 -1031.92677 -54.79589 897.72755 0.01018 0.00000 0.00000 0.00000 + C -0.23238 1.19456 -0.25425 -0.01626 -0.11054 -0.04872 -412.50055 331.38203 542.41530 0.00608 0.00000 0.00000 0.00000 + C 2.36224 0.13059 10.48101 0.00335 0.01849 -0.01366 1481.41897 -1080.85552 -1896.85901 0.00024 0.00000 0.00000 0.00000 + C 5.16054 0.16987 10.52175 0.09844 0.00383 -0.00244 -143.02508 500.67460 1322.93176 0.01479 0.00000 0.00000 0.00000 + C 3.11711 1.38488 10.40073 -0.03004 -0.00441 0.01970 1108.19582 -676.54916 791.44600 -0.02368 0.00000 0.00000 0.00000 + C 4.55251 1.41234 10.54614 -0.07808 -0.03164 -0.02072 -177.91986 400.17642 -547.81825 0.02108 0.00000 0.00000 0.00000 + C 6.15760 2.34967 -0.57795 0.01031 -0.06219 0.02803 -806.84590 192.38267 385.37046 -0.03193 0.00000 0.00000 0.00000 + C 0.43639 2.35032 -0.36561 0.05106 0.04077 0.01038 -259.24889 865.48194 315.60731 -0.00120 0.00000 0.00000 0.00000 + C 6.88331 3.55800 -0.43560 -0.04169 -0.00179 0.00665 -150.68441 154.48979 -23.09198 0.01513 0.00000 0.00000 0.00000 + C -0.26024 3.58623 -0.38242 0.03502 0.00811 -0.01055 -53.83302 -759.06641 1346.89267 0.00128 0.00000 0.00000 0.00000 + C 2.36552 2.59907 10.36648 0.00845 0.00756 0.01160 158.71990 -185.26398 380.67841 -0.00027 0.00000 0.00000 0.00000 + C 5.21822 2.58964 10.53364 0.03904 0.05982 -0.01776 398.53697 659.43307 114.49440 0.00634 0.00000 0.00000 0.00000 + C 3.06475 3.84146 10.34826 0.03867 -0.01211 0.03793 663.44196 248.88394 146.67808 -0.00342 0.00000 0.00000 0.00000 + C 4.56459 3.85661 10.53721 -0.08247 -0.02946 -0.02407 902.37773 558.49770 225.20692 -0.01754 0.00000 0.00000 0.00000 + C 1.83693 -0.17617 -0.54389 0.05649 0.04087 -0.00572 -1101.29941 -520.22376 425.04437 -0.01992 0.00000 0.00000 0.00000 + C 4.70622 -0.22556 -0.51192 0.00935 0.01583 -0.00739 131.90608 1157.98208 -1106.38101 -0.01956 0.00000 0.00000 0.00000 + C 2.58873 1.15810 -0.68847 -0.00464 -0.11647 0.02999 395.11442 -644.00616 85.62668 -0.00099 0.00000 0.00000 0.00000 + C 3.98916 0.98258 -0.72120 0.03047 0.04993 0.02959 -762.12576 -136.78907 -159.62252 -0.00437 0.00000 0.00000 0.00000 + C 6.64918 0.21148 10.45423 -0.02927 -0.06534 0.02132 527.53018 -43.29266 -16.87200 -0.02948 0.00000 0.00000 0.00000 + C 0.91278 0.10095 10.54954 0.04153 0.05375 -0.01505 -6.54752 593.85835 -566.60144 -0.01287 0.00000 0.00000 0.00000 + C 7.32214 1.42279 10.45368 0.05362 -0.03291 -0.01321 -65.36484 -138.66223 828.36498 0.02873 0.00000 0.00000 0.00000 + C 0.26472 1.39284 10.42147 -0.04026 -0.03023 0.02559 -674.73443 547.60146 457.63665 -0.02169 0.00000 0.00000 0.00000 + C 1.92941 2.30551 -0.37445 -0.07255 0.01236 -0.02572 -869.46437 128.27531 -151.60813 0.01677 0.00000 0.00000 0.00000 + C 4.73529 2.26298 -0.57463 0.00239 -0.03037 -0.00886 -237.44931 -351.99137 -880.65726 0.00694 0.00000 0.00000 0.00000 + C 2.58433 3.50116 -0.42751 0.00940 0.04370 -0.01071 495.50609 -74.22311 -1587.94239 0.00642 0.00000 0.00000 0.00000 + C 4.00738 3.43634 -0.45706 0.00174 0.05015 -0.01324 -1650.03520 -532.17024 -1408.21004 0.01370 0.00000 0.00000 0.00000 + C 6.64224 2.60971 10.37001 -0.02581 0.02396 0.03887 1089.31534 -542.00810 2027.87622 0.01450 0.00000 0.00000 0.00000 + C 0.92516 2.62328 10.50440 0.05973 -0.05276 -0.01804 -369.36180 565.58854 -682.66636 0.02059 0.00000 0.00000 0.00000 + C 7.34426 3.80955 10.53871 -0.00243 0.05298 -0.01757 800.46043 -1118.41879 966.69173 -0.02444 0.00000 0.00000 0.00000 + C 0.25846 3.79514 10.60172 -0.05450 0.03841 -0.01245 477.82552 114.38318 -2276.59195 0.02712 0.00000 0.00000 0.00000 +32 +time= 675.000 (fs) Energy= -186.45829 (Hartree) Temperature= 879.726 (Given Temp.= 608.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.15822 -0.12873 -0.38292 -0.03830 -0.06212 -0.02101 -300.12237 -1093.53179 -486.93590 0.00761 0.00000 0.00000 0.00000 + C 0.46837 -0.07932 -0.50608 -0.03501 -0.01728 0.04616 176.28634 552.24200 631.72431 -0.00387 0.00000 0.00000 0.00000 + C 6.87494 1.00275 -0.41446 -0.00297 0.14036 0.00154 -1065.58037 571.64786 910.56763 0.00779 0.00000 0.00000 0.00000 + C -0.23720 1.19331 -0.25082 -0.01452 -0.10039 -0.04818 -481.87513 -125.13976 343.12739 0.00086 0.00000 0.00000 0.00000 + C 2.37726 0.12050 10.46138 -0.01066 0.03177 -0.00705 1502.50795 -1009.43684 -1962.66795 0.00210 0.00000 0.00000 0.00000 + C 5.16318 0.17506 10.53494 0.09956 0.00281 -0.00604 264.28048 518.97790 1319.23828 0.01377 0.00000 0.00000 0.00000 + C 3.12700 1.37790 10.40950 -0.04005 0.00210 0.01414 989.11085 -698.08639 876.93767 -0.01984 0.00000 0.00000 0.00000 + C 4.54749 1.41505 10.53978 -0.06228 -0.02525 -0.01653 -502.36767 270.99126 -636.34037 0.02247 0.00000 0.00000 0.00000 + C 6.14992 2.34903 -0.57292 0.01356 -0.06158 0.02700 -767.98815 -64.41048 503.40741 -0.02943 0.00000 0.00000 0.00000 + C 0.43590 2.36070 -0.36201 0.04662 0.02104 0.01170 -48.86259 1038.65527 360.15696 0.00427 0.00000 0.00000 0.00000 + C 6.88007 3.55947 -0.43555 -0.03799 -0.00900 0.00730 -324.17573 147.83837 4.34063 0.01448 0.00000 0.00000 0.00000 + C -0.25933 3.57894 -0.36932 0.02830 0.02361 -0.01323 91.06839 -729.10925 1309.70918 0.00019 0.00000 0.00000 0.00000 + C 2.36747 2.59752 10.37078 0.01072 0.00566 0.01090 194.55626 -154.79489 430.61137 -0.00839 0.00000 0.00000 0.00000 + C 5.22384 2.59875 10.53406 0.03558 0.04865 -0.01536 562.31871 910.58978 41.41821 0.00025 0.00000 0.00000 0.00000 + C 3.07302 3.84346 10.35130 0.03810 -0.02425 0.03429 826.94119 199.90046 304.58834 0.00061 0.00000 0.00000 0.00000 + C 4.57024 3.86100 10.53848 -0.08113 -0.02936 -0.02277 564.97783 439.11149 126.53407 -0.01450 0.00000 0.00000 0.00000 + C 1.82821 -0.17970 -0.53986 0.07017 0.04374 -0.00845 -872.50301 -353.32284 403.40438 -0.01594 0.00000 0.00000 0.00000 + C 4.70793 -0.21326 -0.52335 0.00169 -0.00420 -0.00563 171.30250 1229.22187 -1142.38014 -0.02258 0.00000 0.00000 0.00000 + C 2.59251 1.14681 -0.68637 -0.02413 -0.10007 0.03273 377.83442 -1129.81741 210.32542 -0.00461 0.00000 0.00000 0.00000 + C 3.98276 0.98327 -0.72158 0.03897 0.04983 0.02734 -639.51465 69.50834 -37.77924 0.00256 0.00000 0.00000 0.00000 + C 6.65327 0.20834 10.45495 -0.03096 -0.06615 0.02449 408.78689 -314.29701 71.42253 -0.03402 0.00000 0.00000 0.00000 + C 0.91443 0.10914 10.54322 0.04483 0.04662 -0.01762 165.55724 819.51867 -631.73392 -0.02084 0.00000 0.00000 0.00000 + C 7.32371 1.42003 10.46146 0.05299 -0.03661 -0.01260 156.57652 -275.72046 777.62374 0.03220 0.00000 0.00000 0.00000 + C 0.25627 1.39709 10.42712 -0.02877 -0.03165 0.02367 -844.86234 424.99821 565.90395 -0.01961 0.00000 0.00000 0.00000 + C 1.91766 2.30732 -0.37704 -0.05460 0.00581 -0.02891 -1174.34932 180.15086 -258.94211 0.00976 0.00000 0.00000 0.00000 + C 4.73300 2.25818 -0.58384 -0.00650 -0.02136 -0.00707 -228.67569 -479.56376 -921.65582 0.00572 0.00000 0.00000 0.00000 + C 2.58970 3.50223 -0.44391 -0.01142 0.03595 -0.00705 536.90080 106.53596 -1640.04318 0.01163 0.00000 0.00000 0.00000 + C 3.99087 3.43307 -0.47176 0.02592 0.05561 -0.01434 -1650.78877 -326.90003 -1469.93492 0.01158 0.00000 0.00000 0.00000 + C 6.65212 2.60526 10.39199 -0.03484 0.02704 0.03497 987.64521 -445.31680 2198.81874 0.01815 0.00000 0.00000 0.00000 + C 0.92393 2.62678 10.49679 0.06385 -0.05594 -0.01741 -123.56291 349.66957 -760.73612 0.01998 0.00000 0.00000 0.00000 + C 7.35220 3.80050 10.54770 -0.00590 0.06155 -0.02034 794.29968 -904.25934 898.54791 -0.02446 0.00000 0.00000 0.00000 + C 0.26100 3.79788 10.57833 -0.05093 0.04296 -0.00701 254.27744 274.14919 -2339.25844 0.03213 0.00000 0.00000 0.00000 +32 +time= 676.000 (fs) Energy= -186.47289 (Hartree) Temperature= 968.649 (Given Temp.= 607.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.15363 -0.14226 -0.38867 -0.03279 -0.03676 -0.02049 -459.33587 -1353.15648 -574.98151 0.00804 0.00000 0.00000 0.00000 + C 0.46869 -0.07450 -0.49784 -0.04293 -0.02298 0.04584 31.78532 482.00265 824.26926 -0.00272 0.00000 0.00000 0.00000 + C 6.86414 1.01429 -0.40527 -0.00167 0.11932 0.00082 -1080.30882 1153.96876 919.09004 0.00444 0.00000 0.00000 0.00000 + C -0.24263 1.18790 -0.24937 -0.01129 -0.08389 -0.04679 -543.07663 -540.95773 144.52817 -0.00440 0.00000 0.00000 0.00000 + C 2.39188 0.11169 10.44142 -0.02316 0.04365 -0.00049 1461.85916 -880.23238 -1996.28741 0.00298 0.00000 0.00000 0.00000 + C 5.16995 0.18038 10.54791 0.09386 0.00032 -0.00965 677.00712 531.82000 1297.32200 0.01185 0.00000 0.00000 0.00000 + C 3.13526 1.37099 10.41887 -0.04956 0.00771 0.00827 825.60372 -690.96437 937.53044 -0.01463 0.00000 0.00000 0.00000 + C 4.53988 1.41672 10.53271 -0.04065 -0.01751 -0.01195 -761.31718 167.13028 -706.16804 0.02243 0.00000 0.00000 0.00000 + C 6.14278 2.34583 -0.56676 0.01605 -0.05829 0.02568 -713.61793 -319.44715 616.35317 -0.02540 0.00000 0.00000 0.00000 + C 0.43734 2.37198 -0.35792 0.03948 -0.00225 0.01263 143.99414 1128.12892 409.46179 0.00963 0.00000 0.00000 0.00000 + C 6.87525 3.56058 -0.43521 -0.03160 -0.01673 0.00790 -482.15716 110.93074 34.59792 0.01360 0.00000 0.00000 0.00000 + C -0.25725 3.57261 -0.35674 0.01859 0.03804 -0.01542 208.43861 -633.04979 1258.00269 -0.00061 0.00000 0.00000 0.00000 + C 2.36986 2.59620 10.37555 0.01265 0.00357 0.01011 239.38765 -131.69192 476.74788 -0.01534 0.00000 0.00000 0.00000 + C 5.23095 2.60989 10.53384 0.02799 0.03370 -0.01271 710.90456 1114.06727 -22.01546 -0.00519 0.00000 0.00000 0.00000 + C 3.08289 3.84446 10.35578 0.03539 -0.03454 0.03031 986.56449 100.01382 447.24714 0.00443 0.00000 0.00000 0.00000 + C 4.57255 3.86419 10.53880 -0.07483 -0.02581 -0.02085 230.44903 318.59361 32.62599 -0.01098 0.00000 0.00000 0.00000 + C 1.82237 -0.18144 -0.53616 0.07967 0.04497 -0.01058 -584.01915 -173.08210 369.40467 -0.01179 0.00000 0.00000 0.00000 + C 4.70972 -0.20112 -0.53503 -0.00493 -0.02221 -0.00396 178.70404 1214.65773 -1168.26792 -0.02393 0.00000 0.00000 0.00000 + C 2.59530 1.13134 -0.68291 -0.04215 -0.07991 0.03498 278.81502 -1546.60349 346.32408 -0.00839 0.00000 0.00000 0.00000 + C 3.97797 0.98603 -0.72082 0.04541 0.04776 0.02487 -479.66881 275.94513 75.35349 0.00908 0.00000 0.00000 0.00000 + C 6.65608 0.20245 10.45668 -0.03006 -0.06291 0.02703 281.58707 -588.81348 173.00752 -0.03673 0.00000 0.00000 0.00000 + C 0.91795 0.11929 10.53616 0.04517 0.03640 -0.01989 351.49605 1014.39049 -706.05233 -0.02724 0.00000 0.00000 0.00000 + C 7.32747 1.41575 10.46873 0.04711 -0.03813 -0.01161 376.29654 -427.89009 727.31122 0.03374 0.00000 0.00000 0.00000 + C 0.24662 1.40004 10.43378 -0.01421 -0.03135 0.02105 -965.86910 294.96900 665.21533 -0.01585 0.00000 0.00000 0.00000 + C 1.90363 2.30936 -0.38083 -0.03361 -0.00055 -0.03173 -1403.00851 204.61926 -379.14181 0.00258 0.00000 0.00000 0.00000 + C 4.73044 2.25249 -0.59337 -0.01513 -0.01056 -0.00502 -256.07773 -569.05982 -952.98930 0.00386 0.00000 0.00000 0.00000 + C 2.59461 3.50479 -0.46064 -0.03298 0.02683 -0.00352 490.87678 255.59265 -1672.91785 0.01674 0.00000 0.00000 0.00000 + C 3.97540 3.43209 -0.48709 0.04971 0.05723 -0.01532 -1547.27263 -97.44036 -1532.60403 0.00927 0.00000 0.00000 0.00000 + C 6.66058 2.60191 10.41548 -0.04006 0.02770 0.03048 845.69983 -334.41441 2348.63320 0.02055 0.00000 0.00000 0.00000 + C 0.92533 2.62797 10.48844 0.06250 -0.05346 -0.01608 140.46433 118.91549 -834.47869 0.01783 0.00000 0.00000 0.00000 + C 7.35992 3.79399 10.55586 -0.01000 0.06703 -0.02262 771.71747 -651.54500 816.46807 -0.02250 0.00000 0.00000 0.00000 + C 0.26144 3.80240 10.55460 -0.04205 0.04364 -0.00192 44.07859 452.60276 -2373.58971 0.03465 0.00000 0.00000 0.00000 +32 +time= 677.000 (fs) Energy= -186.48869 (Hartree) Temperature= 1068.857 (Given Temp.= 607.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.14769 -0.15730 -0.39526 -0.02598 -0.00781 -0.01939 -594.30850 -1503.59044 -658.94520 0.00770 0.00000 0.00000 0.00000 + C 0.46723 -0.07063 -0.48771 -0.04621 -0.02838 0.04436 -145.63917 386.52986 1012.89753 -0.00156 0.00000 0.00000 0.00000 + C 6.85328 1.03074 -0.39606 -0.00112 0.09060 -0.00016 -1086.03906 1645.79572 921.57938 0.00082 0.00000 0.00000 0.00000 + C -0.24852 1.17903 -0.24986 -0.00774 -0.06320 -0.04432 -589.14686 -887.02166 -48.89754 -0.00922 0.00000 0.00000 0.00000 + C 2.40553 0.10470 10.42146 -0.03335 0.05256 0.00592 1364.60371 -698.91302 -1996.08218 0.00262 0.00000 0.00000 0.00000 + C 5.18059 0.18570 10.56048 0.08162 -0.00335 -0.01327 1064.16705 532.54670 1256.13953 0.00910 0.00000 0.00000 0.00000 + C 3.14146 1.36441 10.42858 -0.05782 0.01227 0.00228 619.91674 -658.36560 970.75491 -0.00834 0.00000 0.00000 0.00000 + C 4.53059 1.41767 10.52517 -0.01511 -0.00989 -0.00705 -928.45319 94.57207 -754.70880 0.02109 0.00000 0.00000 0.00000 + C 6.13632 2.34023 -0.55954 0.01709 -0.05194 0.02389 -646.50748 -559.97792 721.88817 -0.02017 0.00000 0.00000 0.00000 + C 0.44041 2.38316 -0.35330 0.03023 -0.02601 0.01295 306.97978 1117.63123 461.30041 0.01467 0.00000 0.00000 0.00000 + C 6.86913 3.56100 -0.43454 -0.02325 -0.02432 0.00850 -612.22623 41.65554 67.30292 0.01230 0.00000 0.00000 0.00000 + C -0.25440 3.56786 -0.34481 0.00708 0.05026 -0.01712 285.04163 -475.17244 1193.01916 -0.00125 0.00000 0.00000 0.00000 + C 2.37277 2.59504 10.38073 0.01415 0.00135 0.00930 291.40215 -116.81925 518.09474 -0.02069 0.00000 0.00000 0.00000 + C 5.23921 2.62241 10.53309 0.01740 0.01694 -0.00994 825.80297 1252.11331 -74.42532 -0.00945 0.00000 0.00000 0.00000 + C 3.09420 3.84404 10.36150 0.02984 -0.04145 0.02615 1131.73899 -42.82532 572.11482 0.00774 0.00000 0.00000 0.00000 + C 4.57176 3.86631 10.53827 -0.06384 -0.01955 -0.01823 -78.99546 211.59296 -53.49572 -0.00715 0.00000 0.00000 0.00000 + C 1.81982 -0.18131 -0.53291 0.08322 0.04429 -0.01198 -254.14391 12.94576 325.35128 -0.00772 0.00000 0.00000 0.00000 + C 4.71130 -0.18990 -0.54686 -0.01049 -0.03743 -0.00244 158.14313 1121.54969 -1183.27836 -0.02371 0.00000 0.00000 0.00000 + C 2.59634 1.11259 -0.67800 -0.05592 -0.05770 0.03608 104.35808 -1875.13791 490.57150 -0.01192 0.00000 0.00000 0.00000 + C 3.97505 0.99076 -0.71904 0.04848 0.04350 0.02230 -291.47607 472.99388 178.11919 0.01458 0.00000 0.00000 0.00000 + C 6.65766 0.19397 10.45952 -0.02646 -0.05600 0.02893 157.09051 -848.14705 284.59997 -0.03740 0.00000 0.00000 0.00000 + C 0.92333 0.13092 10.52829 0.04289 0.02394 -0.02185 537.76401 1163.69938 -787.40160 -0.03181 0.00000 0.00000 0.00000 + C 7.33318 1.40990 10.47552 0.03604 -0.03698 -0.01021 570.57857 -584.97993 678.61983 0.03337 0.00000 0.00000 0.00000 + C 0.23638 1.40169 10.44129 0.00306 -0.02938 0.01773 -1023.52743 165.09349 751.54925 -0.01061 0.00000 0.00000 0.00000 + C 1.88823 2.31138 -0.38592 -0.01142 -0.00606 -0.03373 -1540.38687 202.11180 -509.75004 -0.00393 0.00000 0.00000 0.00000 + C 4.72726 2.24637 -0.60310 -0.02217 0.00112 -0.00282 -318.30646 -612.06710 -972.63873 0.00162 0.00000 0.00000 0.00000 + C 2.59815 3.50845 -0.47749 -0.05253 0.01727 -0.00026 354.07491 366.16786 -1685.57342 0.02117 0.00000 0.00000 0.00000 + C 3.96200 3.43349 -0.50303 0.07052 0.05579 -0.01607 -1340.19131 139.13452 -1594.15640 0.00663 0.00000 0.00000 0.00000 + C 6.66737 2.59972 10.44020 -0.04106 0.02590 0.02556 679.24107 -219.58604 2472.12267 0.02128 0.00000 0.00000 0.00000 + C 0.92932 2.62694 10.47945 0.05605 -0.04577 -0.01427 398.59777 -102.12057 -899.95907 0.01432 0.00000 0.00000 0.00000 + C 7.36721 3.79025 10.56308 -0.01462 0.06907 -0.02430 729.55968 -373.84216 722.18647 -0.01878 0.00000 0.00000 0.00000 + C 0.26015 3.80873 10.53081 -0.02868 0.04034 0.00284 -129.71273 632.43264 -2378.89936 0.03472 0.00000 0.00000 0.00000 +32 +time= 678.000 (fs) Energy= -186.50289 (Hartree) Temperature= 1157.607 (Given Temp.= 607.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.14071 -0.17257 -0.40262 -0.01928 0.02086 -0.01771 -698.24768 -1527.77504 -735.31341 0.00687 0.00000 0.00000 0.00000 + C 0.46388 -0.06796 -0.47580 -0.04450 -0.03338 0.04169 -335.37922 267.43676 1190.47240 -0.00063 0.00000 0.00000 0.00000 + C 6.84243 1.05085 -0.38690 0.00056 0.05693 -0.00138 -1084.83754 2010.60239 916.06864 -0.00226 0.00000 0.00000 0.00000 + C -0.25470 1.16760 -0.25217 -0.00475 -0.04048 -0.04067 -617.88515 -1142.87285 -231.31103 -0.01325 0.00000 0.00000 0.00000 + C 2.41773 0.09992 10.40185 -0.04073 0.05720 0.01198 1219.81831 -478.44301 -1960.91251 0.00096 0.00000 0.00000 0.00000 + C 5.19454 0.19086 10.57242 0.06363 -0.00759 -0.01691 1395.03940 515.90136 1194.76606 0.00573 0.00000 0.00000 0.00000 + C 3.14524 1.35837 10.43833 -0.06379 0.01581 -0.00344 378.17771 -604.26989 975.04801 -0.00139 0.00000 0.00000 0.00000 + C 4.52074 1.41820 10.51737 0.01177 -0.00351 -0.00198 -985.79018 53.29272 -779.66500 0.01855 0.00000 0.00000 0.00000 + C 6.13059 2.33252 -0.55137 0.01612 -0.04207 0.02149 -572.55595 -771.16406 816.60815 -0.01410 0.00000 0.00000 0.00000 + C 0.44471 2.39320 -0.34818 0.01916 -0.04725 0.01260 430.00790 1004.39787 512.32170 0.01913 0.00000 0.00000 0.00000 + C 6.86208 3.56041 -0.43352 -0.01385 -0.03091 0.00914 -704.83012 -58.84153 102.07931 0.01037 0.00000 0.00000 0.00000 + C -0.25127 3.56520 -0.33365 -0.00471 0.05896 -0.01833 312.73910 -265.39721 1116.11712 -0.00194 0.00000 0.00000 0.00000 + C 2.37626 2.59393 10.38627 0.01511 -0.00082 0.00839 348.22227 -110.62764 553.75179 -0.02419 0.00000 0.00000 0.00000 + C 5.24814 2.63556 10.53195 0.00509 0.00018 -0.00717 893.14833 1315.28845 -114.93826 -0.01214 0.00000 0.00000 0.00000 + C 3.10669 3.84190 10.36827 0.02089 -0.04383 0.02172 1248.76342 -213.51745 676.95658 0.01027 0.00000 0.00000 0.00000 + C 4.56834 3.86760 10.53698 -0.04871 -0.01169 -0.01492 -341.80957 129.83798 -128.29920 -0.00315 0.00000 0.00000 0.00000 + C 1.82073 -0.17935 -0.53017 0.07976 0.04134 -0.01242 90.38060 195.51604 274.31109 -0.00371 0.00000 0.00000 0.00000 + C 4.71244 -0.18029 -0.55873 -0.01497 -0.04925 -0.00115 114.06210 961.20482 -1186.92082 -0.02208 0.00000 0.00000 0.00000 + C 2.59507 1.09156 -0.67163 -0.06308 -0.03436 0.03574 -126.79332 -2103.03141 636.80996 -0.01486 0.00000 0.00000 0.00000 + C 3.97415 0.99726 -0.71635 0.04702 0.03692 0.01971 -89.99231 649.83157 269.19495 0.01858 0.00000 0.00000 0.00000 + C 6.65813 0.18323 10.46355 -0.02033 -0.04599 0.03007 47.16102 -1074.51839 402.45985 -0.03586 0.00000 0.00000 0.00000 + C 0.93044 0.14349 10.51955 0.03861 0.01024 -0.02346 711.77483 1256.20288 -873.20114 -0.03446 0.00000 0.00000 0.00000 + C 7.34034 1.40256 10.48185 0.02074 -0.03311 -0.00837 716.14524 -734.32658 632.96624 0.03129 0.00000 0.00000 0.00000 + C 0.22633 1.40212 10.44950 0.02213 -0.02604 0.01392 -1005.44055 43.06520 820.72931 -0.00431 0.00000 0.00000 0.00000 + C 1.87244 2.31314 -0.39238 0.01034 -0.01048 -0.03467 -1579.24568 176.05232 -646.01553 -0.00912 0.00000 0.00000 0.00000 + C 4.72318 2.24033 -0.61289 -0.02655 0.01305 -0.00052 -408.00759 -604.16173 -978.99791 -0.00071 0.00000 0.00000 0.00000 + C 2.59950 3.51280 -0.49427 -0.06693 0.00796 0.00269 135.57519 435.42614 -1677.55035 0.02423 0.00000 0.00000 0.00000 + C 3.95158 3.43717 -0.51955 0.08557 0.05223 -0.01643 -1042.21769 368.43434 -1651.83155 0.00349 0.00000 0.00000 0.00000 + C 6.67243 2.59860 10.46585 -0.03803 0.02202 0.02044 506.29925 -111.60233 2564.37774 0.02014 0.00000 0.00000 0.00000 + C 0.93559 2.62404 10.46991 0.04557 -0.03416 -0.01213 627.58446 -290.31848 -953.90426 0.00976 0.00000 0.00000 0.00000 + C 7.37387 3.78938 10.56926 -0.01941 0.06743 -0.02520 665.40036 -87.02566 618.22373 -0.01375 0.00000 0.00000 0.00000 + C 0.25767 3.81668 10.50726 -0.01237 0.03381 0.00709 -247.26695 795.40242 -2354.40164 0.03254 0.00000 0.00000 0.00000 +32 +time= 679.000 (fs) Energy= -186.51334 (Hartree) Temperature= 1215.267 (Given Temp.= 606.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.13300 -0.18683 -0.41062 -0.01324 0.04599 -0.01547 -770.31749 -1426.11311 -800.49229 0.00570 0.00000 0.00000 0.00000 + C 0.45873 -0.06668 -0.46231 -0.03834 -0.03767 0.03788 -514.92918 127.37838 1349.57624 -0.00002 0.00000 0.00000 0.00000 + C 6.83172 1.07309 -0.37789 0.00436 0.02050 -0.00255 -1071.27361 2223.85639 900.91333 -0.00430 0.00000 0.00000 0.00000 + C -0.26101 1.15462 -0.25613 -0.00274 -0.01741 -0.03596 -631.03020 -1297.51074 -396.15474 -0.01629 0.00000 0.00000 0.00000 + C 2.42812 0.09754 10.38294 -0.04511 0.05698 0.01759 1039.61578 -238.20324 -1891.24348 -0.00182 0.00000 0.00000 0.00000 + C 5.21096 0.19565 10.58355 0.04108 -0.01179 -0.02039 1642.23852 479.29940 1112.82481 0.00210 0.00000 0.00000 0.00000 + C 3.14636 1.35304 10.44784 -0.06616 0.01852 -0.00868 111.88134 -532.98411 950.78319 0.00570 0.00000 0.00000 0.00000 + C 4.51146 1.41858 10.50957 0.03710 0.00108 0.00299 -927.14556 38.30739 -779.68234 0.01487 0.00000 0.00000 0.00000 + C 6.12559 2.32316 -0.54241 0.01261 -0.02832 0.01841 -500.33230 -936.19639 896.54722 -0.00752 0.00000 0.00000 0.00000 + C 0.44976 2.40120 -0.34259 0.00649 -0.06366 0.01163 504.33477 799.62179 558.85855 0.02279 0.00000 0.00000 0.00000 + C 6.85453 3.55856 -0.43213 -0.00458 -0.03550 0.00978 -754.48585 -185.34852 138.63477 0.00769 0.00000 0.00000 0.00000 + C -0.24837 3.56500 -0.32336 -0.01534 0.06271 -0.01905 290.09964 -20.13640 1029.13179 -0.00280 0.00000 0.00000 0.00000 + C 2.38032 2.59280 10.39210 0.01549 -0.00279 0.00741 406.74569 -112.83909 582.54769 -0.02576 0.00000 0.00000 0.00000 + C 5.25719 2.64859 10.53051 -0.00767 -0.01515 -0.00446 904.80510 1302.36182 -143.21731 -0.01316 0.00000 0.00000 0.00000 + C 3.11991 3.83798 10.37586 0.00845 -0.04134 0.01700 1321.67553 -391.58968 759.28288 0.01184 0.00000 0.00000 0.00000 + C 4.56295 3.86841 10.53510 -0.03032 -0.00356 -0.01105 -538.60285 80.38436 -188.31385 0.00094 0.00000 0.00000 0.00000 + C 1.82490 -0.17572 -0.52796 0.06913 0.03544 -0.01176 417.48407 363.53057 220.40165 0.00049 0.00000 0.00000 0.00000 + C 4.71296 -0.17280 -0.57052 -0.01844 -0.05720 -0.00011 51.28058 748.65542 -1179.27962 -0.01920 0.00000 0.00000 0.00000 + C 2.59122 1.06933 -0.66386 -0.06236 -0.01008 0.03374 -384.94641 -2222.50137 777.20622 -0.01687 0.00000 0.00000 0.00000 + C 3.97519 1.00521 -0.71287 0.04057 0.02787 0.01719 104.34744 794.91829 347.48162 0.02080 0.00000 0.00000 0.00000 + C 6.65776 0.17070 10.46877 -0.01199 -0.03358 0.03034 -36.94418 -1252.49432 521.97826 -0.03202 0.00000 0.00000 0.00000 + C 0.93908 0.15634 10.50995 0.03291 -0.00366 -0.02474 863.17996 1285.27698 -960.57937 -0.03524 0.00000 0.00000 0.00000 + C 7.34828 1.39393 10.48777 0.00280 -0.02691 -0.00609 794.00150 -862.89305 591.99465 0.02783 0.00000 0.00000 0.00000 + C 0.21729 1.40148 10.45819 0.04169 -0.02151 0.00976 -903.95831 -64.47343 869.46461 0.00248 0.00000 0.00000 0.00000 + C 1.85724 2.31446 -0.40020 0.03034 -0.01388 -0.03450 -1520.29358 131.10001 -781.87909 -0.01263 0.00000 0.00000 0.00000 + C 4.71805 2.23489 -0.62260 -0.02772 0.02464 0.00182 -512.99396 -544.20642 -970.92631 -0.00289 0.00000 0.00000 0.00000 + C 2.59809 3.51744 -0.51076 -0.07365 -0.00073 0.00521 -141.12317 463.65637 -1649.02115 0.02521 0.00000 0.00000 0.00000 + C 3.94478 3.44296 -0.53657 0.09271 0.04727 -0.01629 -679.43101 579.41641 -1702.21350 -0.00016 0.00000 0.00000 0.00000 + C 6.67588 2.59840 10.49206 -0.03172 0.01685 0.01499 344.59826 -19.87174 2621.80443 0.01724 0.00000 0.00000 0.00000 + C 0.94368 2.61976 10.45997 0.03251 -0.02046 -0.00977 808.49037 -427.79360 -993.86351 0.00455 0.00000 0.00000 0.00000 + C 7.37965 3.79129 10.57435 -0.02372 0.06209 -0.02535 578.62566 191.21443 508.18562 -0.00802 0.00000 0.00000 0.00000 + C 0.25472 3.82594 10.48426 0.00485 0.02520 0.01079 -295.59655 926.17720 -2300.75096 0.02848 0.00000 0.00000 0.00000 +32 +time= 680.000 (fs) Energy= -186.51868 (Hartree) Temperature= 1228.643 (Given Temp.= 606.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.12488 -0.19898 -0.41913 -0.00766 0.06523 -0.01284 -812.35497 -1214.75738 -851.21350 0.00422 0.00000 0.00000 0.00000 + C 0.45209 -0.06697 -0.44747 -0.02893 -0.04063 0.03306 -663.98436 -29.15417 1483.37710 0.00029 0.00000 0.00000 0.00000 + C 6.82136 1.09581 -0.36913 0.01073 -0.01680 -0.00353 -1036.29584 2272.50889 876.05769 -0.00496 0.00000 0.00000 0.00000 + C -0.26733 1.14114 -0.26151 -0.00160 0.00453 -0.03034 -632.19449 -1348.21779 -537.35439 -0.01838 0.00000 0.00000 0.00000 + C 2.43650 0.09753 10.36505 -0.04663 0.05219 0.02271 838.03689 -0.69483 -1788.99034 -0.00534 0.00000 0.00000 0.00000 + C 5.22881 0.19989 10.59367 0.01557 -0.01532 -0.02357 1784.57100 423.32610 1011.43506 -0.00133 0.00000 0.00000 0.00000 + C 3.14475 1.34855 10.45684 -0.06369 0.02059 -0.01322 -161.26813 -448.51064 899.97909 0.01239 0.00000 0.00000 0.00000 + C 4.50386 1.41900 10.50202 0.05819 0.00387 0.00770 -760.21650 42.13978 -755.01899 0.01003 0.00000 0.00000 0.00000 + C 6.12118 2.31278 -0.53283 0.00655 -0.01090 0.01454 -440.62809 -1037.44004 957.71002 -0.00061 0.00000 0.00000 0.00000 + C 0.45498 2.40646 -0.33662 -0.00741 -0.07390 0.01014 522.91260 525.76669 597.60683 0.02529 0.00000 0.00000 0.00000 + C 6.84692 3.55528 -0.43036 0.00347 -0.03701 0.01037 -761.23357 -327.98674 176.49865 0.00418 0.00000 0.00000 0.00000 + C -0.24614 3.56738 -0.31401 -0.02372 0.06049 -0.01929 222.56125 237.39902 934.55268 -0.00383 0.00000 0.00000 0.00000 + C 2.38496 2.59158 10.39813 0.01516 -0.00439 0.00634 463.78789 -122.45465 603.60128 -0.02551 0.00000 0.00000 0.00000 + C 5.26578 2.66078 10.52892 -0.01973 -0.02827 -0.00183 858.92204 1219.47801 -159.25299 -0.01263 0.00000 0.00000 0.00000 + C 3.13326 3.83244 10.38403 -0.00686 -0.03441 0.01198 1335.25182 -554.90347 816.85970 0.01236 0.00000 0.00000 0.00000 + C 4.55641 3.86905 10.53279 -0.00989 0.00374 -0.00685 -654.36954 64.49280 -230.65671 0.00496 0.00000 0.00000 0.00000 + C 1.83185 -0.17068 -0.52628 0.05195 0.02585 -0.00993 694.37847 503.12436 168.62730 0.00522 0.00000 0.00000 0.00000 + C 4.71270 -0.16778 -0.58213 -0.02086 -0.06097 0.00069 -25.16380 502.13564 -1160.99231 -0.01524 0.00000 0.00000 0.00000 + C 2.58488 1.04705 -0.65483 -0.05355 0.01562 0.03020 -634.59199 -2228.41441 903.16596 -0.01762 0.00000 0.00000 0.00000 + C 3.97789 1.01418 -0.70875 0.02963 0.01658 0.01479 269.07336 896.59084 412.39486 0.02112 0.00000 0.00000 0.00000 + C 6.65690 0.15700 10.47515 -0.00211 -0.01956 0.02969 -85.52849 -1370.26986 638.04762 -0.02596 0.00000 0.00000 0.00000 + C 0.94892 0.16884 10.49948 0.02636 -0.01687 -0.02561 984.40006 1249.79459 -1046.79838 -0.03421 0.00000 0.00000 0.00000 + C 7.35621 1.38433 10.49334 -0.01545 -0.01905 -0.00340 792.85011 -959.51351 557.53688 0.02335 0.00000 0.00000 0.00000 + C 0.21010 1.39996 10.46715 0.05992 -0.01629 0.00542 -718.56833 -151.66963 895.61250 0.00906 0.00000 0.00000 0.00000 + C 1.84352 2.31518 -0.40931 0.04737 -0.01644 -0.03326 -1371.60126 72.09775 -910.94298 -0.01448 0.00000 0.00000 0.00000 + C 4.71186 2.23054 -0.63208 -0.02559 0.03553 0.00419 -618.52084 -434.45464 -948.01253 -0.00469 0.00000 0.00000 0.00000 + C 2.59368 3.52197 -0.52677 -0.07149 -0.00850 0.00714 -440.95552 453.26363 -1601.40893 0.02361 0.00000 0.00000 0.00000 + C 3.94190 3.45060 -0.55399 0.09091 0.04139 -0.01574 -288.34839 764.06416 -1741.93417 -0.00411 0.00000 0.00000 0.00000 + C 6.67797 2.59890 10.51848 -0.02327 0.01117 0.00904 208.99673 49.55097 2641.45287 0.01292 0.00000 0.00000 0.00000 + C 0.95297 2.61471 10.44979 0.01833 -0.00640 -0.00728 928.93123 -504.88686 -1018.13908 -0.00082 0.00000 0.00000 0.00000 + C 7.38438 3.79572 10.57831 -0.02664 0.05320 -0.02478 472.12925 442.82820 396.07500 -0.00227 0.00000 0.00000 0.00000 + C 0.25201 3.83609 10.46206 0.02088 0.01575 0.01398 -270.97860 1014.76718 -2219.87575 0.02298 0.00000 0.00000 0.00000 +32 +time= 681.000 (fs) Energy= -186.51842 (Hartree) Temperature= 1192.561 (Given Temp.= 606.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.11662 -0.20820 -0.42799 -0.00203 0.07734 -0.01000 -826.16214 -921.77627 -885.43910 0.00231 0.00000 0.00000 0.00000 + C 0.44441 -0.06892 -0.43161 -0.01763 -0.04148 0.02740 -767.99293 -194.71412 1586.53975 0.00034 0.00000 0.00000 0.00000 + C 6.81166 1.11736 -0.36070 0.01916 -0.05325 -0.00429 -970.04593 2154.76718 842.63975 -0.00411 0.00000 0.00000 0.00000 + C -0.27358 1.12814 -0.26801 -0.00116 0.02409 -0.02415 -625.07991 -1300.60143 -649.90979 -0.01971 0.00000 0.00000 0.00000 + C 2.44280 0.09966 10.34847 -0.04588 0.04379 0.02739 629.25447 212.78015 -1657.58442 -0.00908 0.00000 0.00000 0.00000 + C 5.24691 0.20340 10.60260 -0.01101 -0.01790 -0.02633 1809.78282 351.53876 893.13381 -0.00424 0.00000 0.00000 0.00000 + C 3.14056 1.34501 10.46510 -0.05579 0.02217 -0.01697 -418.27096 -354.62684 826.45219 0.01818 0.00000 0.00000 0.00000 + C 4.49880 1.41957 10.49495 0.07299 0.00512 0.01199 -505.82855 57.04473 -707.31486 0.00422 0.00000 0.00000 0.00000 + C 6.11714 2.30219 -0.52286 -0.00170 0.00933 0.01003 -404.33273 -1059.63948 996.47277 0.00641 0.00000 0.00000 0.00000 + C 0.45980 2.40858 -0.33035 -0.02159 -0.07766 0.00826 481.32088 212.17947 626.12801 0.02621 0.00000 0.00000 0.00000 + C 6.83961 3.55056 -0.42821 0.00950 -0.03472 0.01085 -730.60614 -472.26411 215.05557 -0.00012 0.00000 0.00000 0.00000 + C -0.24493 3.57217 -0.30566 -0.02944 0.05202 -0.01901 120.75589 479.69144 835.44113 -0.00479 0.00000 0.00000 0.00000 + C 2.39012 2.59020 10.40430 0.01406 -0.00546 0.00518 515.80928 -137.77666 616.44748 -0.02365 0.00000 0.00000 0.00000 + C 5.27337 2.67156 10.52729 -0.03010 -0.03885 0.00067 759.69474 1077.53962 -163.35661 -0.01082 0.00000 0.00000 0.00000 + C 3.14604 3.82560 10.39251 -0.02368 -0.02422 0.00668 1278.38165 -683.68094 848.16237 0.01189 0.00000 0.00000 0.00000 + C 4.54960 3.86984 10.53026 0.01098 0.00948 -0.00266 -680.68000 78.39660 -253.77579 0.00870 0.00000 0.00000 0.00000 + C 1.84076 -0.16470 -0.52503 0.02943 0.01197 -0.00701 891.88092 597.97953 124.29889 0.01063 0.00000 0.00000 0.00000 + C 4.71161 -0.16536 -0.59346 -0.02210 -0.06042 0.00130 -109.93660 241.94896 -1133.19741 -0.01049 0.00000 0.00000 0.00000 + C 2.57648 1.02588 -0.64476 -0.03760 0.04302 0.02527 -839.92658 -2116.46808 1007.12202 -0.01684 0.00000 0.00000 0.00000 + C 3.98173 1.02363 -0.70411 0.01546 0.00342 0.01249 384.44379 945.04622 463.91569 0.01960 0.00000 0.00000 0.00000 + C 6.65598 0.14279 10.48261 0.00832 -0.00457 0.02821 -92.29409 -1420.72496 745.65980 -0.01786 0.00000 0.00000 0.00000 + C 0.95963 0.18037 10.48819 0.01935 -0.02865 -0.02600 1070.97915 1153.82312 -1129.01330 -0.03143 0.00000 0.00000 0.00000 + C 7.36333 1.37416 10.49866 -0.03131 -0.01028 -0.00035 712.57698 -1016.74592 531.53752 0.01819 0.00000 0.00000 0.00000 + C 0.20552 1.39781 10.47613 0.07490 -0.01071 0.00103 -458.01179 -215.00745 898.38572 0.01476 0.00000 0.00000 0.00000 + C 1.83204 2.31521 -0.41959 0.06029 -0.01832 -0.03102 -1148.25096 3.32012 -1027.39448 -0.01492 0.00000 0.00000 0.00000 + C 4.70476 2.22774 -0.64118 -0.02050 0.04520 0.00649 -709.81937 -279.78380 -910.50326 -0.00603 0.00000 0.00000 0.00000 + C 2.58644 3.52606 -0.54215 -0.06099 -0.01510 0.00841 -723.82301 408.72741 -1537.71211 0.01943 0.00000 0.00000 0.00000 + C 3.94280 3.45977 -0.57168 0.08068 0.03462 -0.01479 89.71264 916.84919 -1768.80204 -0.00793 0.00000 0.00000 0.00000 + C 6.67906 2.59984 10.54469 -0.01400 0.00573 0.00268 109.32055 94.16548 2621.36909 0.00763 0.00000 0.00000 0.00000 + C 0.96281 2.60951 10.43953 0.00450 0.00672 -0.00466 983.86893 -520.16152 -1025.99932 -0.00593 0.00000 0.00000 0.00000 + C 7.38791 3.80223 10.58117 -0.02719 0.04126 -0.02360 353.00343 650.86387 286.11781 0.00289 0.00000 0.00000 0.00000 + C 0.25021 3.84666 10.44091 0.03405 0.00632 0.01693 -179.72443 1057.30973 -2114.87689 0.01655 0.00000 0.00000 0.00000 +32 +time= 682.000 (fs) Energy= -186.51314 (Hartree) Temperature= 1110.703 (Given Temp.= 605.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.10850 -0.21401 -0.43701 0.00411 0.08223 -0.00709 -812.23824 -581.54430 -902.50786 -0.00007 0.00000 0.00000 0.00000 + C 0.43622 -0.07251 -0.41505 -0.00588 -0.03957 0.02124 -819.28800 -358.70063 1655.63953 0.00019 0.00000 0.00000 0.00000 + C 6.80300 1.13616 -0.35268 0.02833 -0.08668 -0.00491 -865.84577 1879.72245 802.47061 -0.00213 0.00000 0.00000 0.00000 + C -0.27971 1.11646 -0.27532 -0.00098 0.04025 -0.01771 -613.04545 -1167.42401 -731.00574 -0.02034 0.00000 0.00000 0.00000 + C 2.44705 0.10352 10.33346 -0.04333 0.03314 0.03158 425.22059 385.67087 -1501.42061 -0.01250 0.00000 0.00000 0.00000 + C 5.26407 0.20609 10.61021 -0.03648 -0.01943 -0.02850 1716.27315 269.09842 761.71635 -0.00646 0.00000 0.00000 0.00000 + C 3.13422 1.34246 10.47245 -0.04268 0.02327 -0.01993 -634.58973 -254.69293 734.98112 0.02267 0.00000 0.00000 0.00000 + C 4.49686 1.42034 10.48856 0.08060 0.00516 0.01578 -194.50270 76.41206 -639.46495 -0.00223 0.00000 0.00000 0.00000 + C 6.11314 2.29226 -0.51276 -0.01110 0.03046 0.00518 -400.40050 -993.14913 1010.56029 0.01311 0.00000 0.00000 0.00000 + C 0.46360 2.40748 -0.32393 -0.03449 -0.07574 0.00604 380.33018 -110.30168 642.96021 0.02536 0.00000 0.00000 0.00000 + C 6.83289 3.54454 -0.42568 0.01301 -0.02847 0.01109 -672.24259 -601.21180 253.46945 -0.00486 0.00000 0.00000 0.00000 + C -0.24496 3.57896 -0.29830 -0.03266 0.03781 -0.01824 -2.56533 678.99512 735.41713 -0.00539 0.00000 0.00000 0.00000 + C 2.39571 2.58864 10.41051 0.01206 -0.00587 0.00397 559.30088 -156.37127 620.98341 -0.02040 0.00000 0.00000 0.00000 + C 5.27954 2.68046 10.52572 -0.03792 -0.04679 0.00300 616.52519 890.14694 -156.29147 -0.00804 0.00000 0.00000 0.00000 + C 3.15752 3.81796 10.40103 -0.04016 -0.01221 0.00137 1147.47555 -764.11551 852.58446 0.01057 0.00000 0.00000 0.00000 + C 4.54343 3.87099 10.52768 0.03038 0.01332 0.00124 -617.59902 114.97547 -257.87305 0.01189 0.00000 0.00000 0.00000 + C 1.85064 -0.15840 -0.52411 0.00337 -0.00591 -0.00329 987.96614 630.76026 92.31840 0.01648 0.00000 0.00000 0.00000 + C 4.70963 -0.16547 -0.60444 -0.02197 -0.05560 0.00189 -197.12625 -10.99076 -1097.52138 -0.00516 0.00000 0.00000 0.00000 + C 2.56677 1.00704 -0.63393 -0.01651 0.07165 0.01942 -970.75430 -1884.16063 1083.12483 -0.01456 0.00000 0.00000 0.00000 + C 3.98610 1.03296 -0.69909 -0.00009 -0.01048 0.01031 437.19399 933.62657 502.36292 0.01659 0.00000 0.00000 0.00000 + C 6.65542 0.12878 10.49101 0.01800 0.01073 0.02601 -55.85492 -1401.22441 840.64059 -0.00817 0.00000 0.00000 0.00000 + C 0.97084 0.19043 10.47614 0.01217 -0.03844 -0.02588 1121.14437 1005.98812 -1204.82380 -0.02701 0.00000 0.00000 0.00000 + C 7.36899 1.36385 10.50381 -0.04244 -0.00122 0.00288 565.72464 -1031.38424 515.78523 0.01254 0.00000 0.00000 0.00000 + C 0.20412 1.39528 10.48492 0.08455 -0.00517 -0.00330 -140.19745 -252.93113 878.41330 0.01900 0.00000 0.00000 0.00000 + C 1.82332 2.31449 -0.43085 0.06815 -0.01962 -0.02786 -871.51142 -71.49873 -1126.38291 -0.01441 0.00000 0.00000 0.00000 + C 4.69702 2.22686 -0.64978 -0.01323 0.05313 0.00876 -774.36497 -87.91889 -859.62671 -0.00689 0.00000 0.00000 0.00000 + C 2.57691 3.52942 -0.55677 -0.04427 -0.02025 0.00889 -953.18074 336.15554 -1462.19041 0.01327 0.00000 0.00000 0.00000 + C 3.94696 3.47011 -0.58950 0.06396 0.02688 -0.01362 416.42023 1033.44903 -1781.70061 -0.01120 0.00000 0.00000 0.00000 + C 6.67955 2.60099 10.57031 -0.00514 0.00099 -0.00363 49.28972 115.02314 2561.86671 0.00186 0.00000 0.00000 0.00000 + C 0.97257 2.60473 10.42935 -0.00794 0.01801 -0.00197 975.81256 -478.80373 -1017.50397 -0.01042 0.00000 0.00000 0.00000 + C 7.39023 3.81025 10.58299 -0.02479 0.02688 -0.02196 232.62823 801.68470 182.11832 0.00706 0.00000 0.00000 0.00000 + C 0.24985 3.85721 10.42102 0.04318 -0.00253 0.01965 -35.99805 1054.71510 -1989.09939 0.00964 0.00000 0.00000 0.00000 +32 +time= 683.000 (fs) Energy= -186.50466 (Hartree) Temperature= 996.341 (Given Temp.= 605.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.10079 -0.21630 -0.44604 0.01083 0.08076 -0.00418 -770.01251 -228.64310 -903.11998 -0.00289 0.00000 0.00000 0.00000 + C 0.42804 -0.07759 -0.39815 0.00532 -0.03445 0.01495 -817.49388 -508.48974 1690.08511 -0.00004 0.00000 0.00000 0.00000 + C 6.79576 1.15084 -0.34510 0.03631 -0.11433 -0.00568 -723.36503 1468.00878 757.27373 0.00034 0.00000 0.00000 0.00000 + C -0.28569 1.10679 -0.28312 -0.00049 0.05214 -0.01132 -597.79031 -966.98909 -780.18008 -0.02028 0.00000 0.00000 0.00000 + C 2.44940 0.10860 10.32020 -0.03939 0.02153 0.03508 235.55690 508.44100 -1325.86238 -0.01512 0.00000 0.00000 0.00000 + C 5.27921 0.20791 10.61643 -0.05863 -0.01999 -0.03005 1513.99553 181.60571 621.76260 -0.00803 0.00000 0.00000 0.00000 + C 3.12633 1.34094 10.47876 -0.02563 0.02380 -0.02211 -788.33529 -151.99760 630.77245 0.02563 0.00000 0.00000 0.00000 + C 4.49826 1.42129 10.48300 0.08118 0.00437 0.01898 139.63782 95.03401 -555.25152 -0.00878 0.00000 0.00000 0.00000 + C 6.10881 2.28388 -0.50276 -0.01997 0.04961 0.00047 -432.99596 -838.02390 999.87213 0.01892 0.00000 0.00000 0.00000 + C 0.46588 2.40333 -0.31745 -0.04447 -0.06953 0.00350 228.06702 -415.05327 647.29738 0.02282 0.00000 0.00000 0.00000 + C 6.82691 3.53756 -0.42277 0.01400 -0.01885 0.01101 -598.19404 -698.21716 290.59297 -0.00948 0.00000 0.00000 0.00000 + C -0.24631 3.58708 -0.29192 -0.03392 0.01922 -0.01700 -135.38698 811.57197 638.07802 -0.00534 0.00000 0.00000 0.00000 + C 2.40162 2.58688 10.41668 0.00910 -0.00539 0.00262 590.85141 -175.32926 617.61626 -0.01608 0.00000 0.00000 0.00000 + C 5.28397 2.68718 10.52433 -0.04261 -0.05225 0.00527 442.88230 671.79054 -139.23922 -0.00462 0.00000 0.00000 0.00000 + C 3.16700 3.81006 10.40935 -0.05413 0.00026 -0.00369 948.07572 -789.82379 831.36055 0.00856 0.00000 0.00000 0.00000 + C 4.53868 3.87264 10.52523 0.04627 0.01531 0.00460 -474.56953 165.58300 -244.78099 0.01435 0.00000 0.00000 0.00000 + C 1.86035 -0.15253 -0.52335 -0.02371 -0.02625 0.00082 970.69726 586.94596 75.96373 0.02218 0.00000 0.00000 0.00000 + C 4.70683 -0.16784 -0.61499 -0.02035 -0.04676 0.00249 -280.31884 -236.89797 -1055.45161 0.00050 0.00000 0.00000 0.00000 + C 2.55670 0.99171 -0.62264 0.00682 0.09957 0.01312 -1007.46968 -1533.44082 1128.14139 -0.01118 0.00000 0.00000 0.00000 + C 3.99033 1.04158 -0.69380 -0.01513 -0.02360 0.00827 423.15161 861.67689 528.51686 0.01252 0.00000 0.00000 0.00000 + C 6.65561 0.11564 10.50021 0.02553 0.02582 0.02333 19.18992 -1313.57936 920.05307 0.00243 0.00000 0.00000 0.00000 + C 0.98220 0.19861 10.46342 0.00498 -0.04580 -0.02515 1135.52228 817.99481 -1272.39672 -0.02113 0.00000 0.00000 0.00000 + C 7.37274 1.35381 10.50893 -0.04720 0.00775 0.00611 375.29015 -1003.98120 511.27217 0.00665 0.00000 0.00000 0.00000 + C 0.20620 1.39262 10.49329 0.08774 -0.00003 -0.00744 208.33530 -266.03855 837.38380 0.02137 0.00000 0.00000 0.00000 + C 1.81765 2.31300 -0.44290 0.07031 -0.02040 -0.02387 -566.81508 -149.10591 -1204.49042 -0.01339 0.00000 0.00000 0.00000 + C 4.68898 2.22817 -0.65775 -0.00474 0.05864 0.01086 -803.87488 131.05701 -797.04718 -0.00725 0.00000 0.00000 0.00000 + C 2.56588 3.53185 -0.57057 -0.02424 -0.02372 0.00874 -1103.42859 243.21388 -1380.17303 0.00613 0.00000 0.00000 0.00000 + C 3.95360 3.48121 -0.60731 0.04324 0.01806 -0.01218 663.69664 1110.41480 -1781.27442 -0.01357 0.00000 0.00000 0.00000 + C 6.67982 2.60215 10.59498 0.00234 -0.00278 -0.00978 26.84109 115.46740 2466.66635 -0.00395 0.00000 0.00000 0.00000 + C 0.98169 2.60082 10.41942 -0.01820 0.02703 0.00069 912.89326 -390.46111 -993.64527 -0.01404 0.00000 0.00000 0.00000 + C 7.39148 3.81910 10.58386 -0.01920 0.01088 -0.02006 124.47586 885.93206 86.98869 0.01008 0.00000 0.00000 0.00000 + C 0.25126 3.86732 10.40255 0.04790 -0.01060 0.02208 140.89051 1011.33401 -1846.78444 0.00266 0.00000 0.00000 0.00000 +32 +time= 684.000 (fs) Energy= -186.49580 (Hartree) Temperature= 870.552 (Given Temp.= 605.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09380 -0.21523 -0.45493 0.01777 0.07435 -0.00130 -699.14887 107.39093 -888.67755 -0.00593 0.00000 0.00000 0.00000 + C 0.42037 -0.08390 -0.38123 0.01517 -0.02632 0.00882 -767.36470 -630.71756 1691.83617 -0.00024 0.00000 0.00000 0.00000 + C 6.79026 1.16036 -0.33803 0.04086 -0.13333 -0.00705 -550.62922 952.35400 707.74283 0.00249 0.00000 0.00000 0.00000 + C -0.29148 1.09958 -0.29111 0.00069 0.05920 -0.00519 -578.90454 -721.44092 -799.00712 -0.01945 0.00000 0.00000 0.00000 + C 2.45008 0.11438 10.30883 -0.03431 0.01012 0.03777 67.34099 578.17569 -1137.17883 -0.01668 0.00000 0.00000 0.00000 + C 5.29144 0.20885 10.62121 -0.07560 -0.01980 -0.03096 1223.03148 94.07044 477.92939 -0.00899 0.00000 0.00000 0.00000 + C 3.11769 1.34044 10.48395 -0.00636 0.02357 -0.02361 -864.93522 -50.01435 518.89078 0.02699 0.00000 0.00000 0.00000 + C 4.50290 1.42238 10.47841 0.07571 0.00302 0.02162 464.55914 109.48190 -458.83595 -0.01490 0.00000 0.00000 0.00000 + C 6.10382 2.27780 -0.49309 -0.02617 0.06352 -0.00353 -498.98863 -607.28621 966.84839 0.02328 0.00000 0.00000 0.00000 + C 0.46628 2.39650 -0.31106 -0.05028 -0.06047 0.00054 39.46884 -683.04557 638.89226 0.01880 0.00000 0.00000 0.00000 + C 6.82171 3.53006 -0.41952 0.01284 -0.00690 0.01060 -520.42841 -750.45148 325.13215 -0.01332 0.00000 0.00000 0.00000 + C -0.24900 3.59569 -0.28646 -0.03390 -0.00190 -0.01538 -268.45465 861.33949 546.69063 -0.00442 0.00000 0.00000 0.00000 + C 2.40769 2.58497 10.42275 0.00523 -0.00400 0.00118 607.25044 -191.10254 606.65929 -0.01099 0.00000 0.00000 0.00000 + C 5.28651 2.69154 10.52320 -0.04382 -0.05534 0.00753 254.37353 436.11715 -113.05221 -0.00087 0.00000 0.00000 0.00000 + C 3.17395 3.80245 10.41722 -0.06364 0.01219 -0.00815 695.11799 -761.23032 787.32394 0.00596 0.00000 0.00000 0.00000 + C 4.53598 3.87486 10.52305 0.05681 0.01549 0.00717 -270.05308 222.01159 -217.62020 0.01595 0.00000 0.00000 0.00000 + C 1.86876 -0.14793 -0.52258 -0.04867 -0.04578 0.00477 840.53607 459.85490 76.60367 0.02692 0.00000 0.00000 0.00000 + C 4.70330 -0.17203 -0.62508 -0.01716 -0.03444 0.00318 -353.19366 -418.61474 -1008.61123 0.00619 0.00000 0.00000 0.00000 + C 2.54725 0.98095 -0.61122 0.02895 0.12341 0.00696 -944.63130 -1075.45986 1142.05463 -0.00733 0.00000 0.00000 0.00000 + C 3.99380 1.04894 -0.68837 -0.02808 -0.03431 0.00638 346.95605 735.73953 543.62830 0.00788 0.00000 0.00000 0.00000 + C 6.65683 0.10401 10.51004 0.02964 0.04007 0.02045 122.23887 -1162.89724 982.70008 0.01312 0.00000 0.00000 0.00000 + C 0.99336 0.20465 10.45012 -0.00204 -0.05052 -0.02381 1116.15887 603.41058 -1330.25292 -0.01404 0.00000 0.00000 0.00000 + C 7.37445 1.34444 10.51411 -0.04521 0.01630 0.00926 170.48993 -937.48367 518.18849 0.00083 0.00000 0.00000 0.00000 + C 0.21178 1.39005 10.50107 0.08414 0.00448 -0.01139 557.52674 -256.89482 777.89907 0.02173 0.00000 0.00000 0.00000 + C 1.81504 2.31074 -0.45549 0.06677 -0.02066 -0.01914 -261.40789 -226.77939 -1259.52291 -0.01216 0.00000 0.00000 0.00000 + C 4.68103 2.23182 -0.66500 0.00376 0.06096 0.01273 -795.06417 364.71891 -725.18408 -0.00712 0.00000 0.00000 0.00000 + C 2.55424 3.53324 -0.58354 -0.00381 -0.02532 0.00807 -1163.39292 138.37985 -1296.60717 -0.00084 0.00000 0.00000 0.00000 + C 3.96176 3.49266 -0.62500 0.02108 0.00803 -0.01049 816.23209 1145.04755 -1768.71275 -0.01476 0.00000 0.00000 0.00000 + C 6.68018 2.60315 10.61838 0.00781 -0.00563 -0.01585 35.41566 100.15776 2340.85580 -0.00939 0.00000 0.00000 0.00000 + C 0.98977 2.59815 10.40985 -0.02582 0.03355 0.00332 807.14175 -267.04132 -956.27270 -0.01665 0.00000 0.00000 0.00000 + C 7.39190 3.82810 10.58388 -0.01088 -0.00577 -0.01804 42.15998 899.22591 2.41871 0.01202 0.00000 0.00000 0.00000 + C 0.25457 3.87665 10.38562 0.04843 -0.01785 0.02420 330.59882 932.98384 -1692.75895 -0.00409 0.00000 0.00000 0.00000 +32 +time= 685.000 (fs) Energy= -186.48960 (Hartree) Temperature= 757.109 (Given Temp.= 604.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.08779 -0.21118 -0.46354 0.02437 0.06458 0.00154 -600.98711 405.06336 -860.91663 -0.00883 0.00000 0.00000 0.00000 + C 0.41360 -0.09104 -0.36459 0.02323 -0.01599 0.00293 -677.23448 -714.00843 1664.50374 -0.00029 0.00000 0.00000 0.00000 + C 6.78661 1.16412 -0.33150 0.04017 -0.14135 -0.00928 -364.30922 375.89703 652.69905 0.00363 0.00000 0.00000 0.00000 + C -0.29702 1.09503 -0.29901 0.00283 0.06129 0.00059 -554.51795 -454.33288 -790.39916 -0.01774 0.00000 0.00000 0.00000 + C 2.44933 0.12036 10.29941 -0.02817 -0.00030 0.03961 -74.36019 597.72132 -941.63932 -0.01713 0.00000 0.00000 0.00000 + C 5.30015 0.20895 10.62455 -0.08593 -0.01916 -0.03132 870.74597 10.22069 334.40161 -0.00941 0.00000 0.00000 0.00000 + C 3.10910 1.34091 10.48799 0.01308 0.02235 -0.02454 -858.49394 47.50219 403.68000 0.02679 0.00000 0.00000 0.00000 + C 4.51045 1.42356 10.47487 0.06568 0.00124 0.02363 754.46922 117.66915 -354.10391 -0.02008 0.00000 0.00000 0.00000 + C 6.09795 2.27453 -0.48393 -0.02803 0.06968 -0.00640 -586.57000 -326.90628 916.42563 0.02573 0.00000 0.00000 0.00000 + C 0.46462 2.38747 -0.30489 -0.05144 -0.04973 -0.00282 -165.99542 -902.96730 617.22099 0.01367 0.00000 0.00000 0.00000 + C 6.81722 3.52255 -0.41596 0.01009 0.00600 0.00983 -448.93419 -750.49560 355.94829 -0.01579 0.00000 0.00000 0.00000 + C -0.25296 3.60391 -0.28182 -0.03300 -0.02351 -0.01353 -396.00633 821.56866 463.84394 -0.00262 0.00000 0.00000 0.00000 + C 2.41375 2.58297 10.42864 0.00053 -0.00168 -0.00040 605.84813 -200.19596 588.76859 -0.00546 0.00000 0.00000 0.00000 + C 5.28718 2.69349 10.52242 -0.04156 -0.05608 0.00983 67.11217 195.35852 -78.36890 0.00291 0.00000 0.00000 0.00000 + C 3.17806 3.79561 10.42447 -0.06744 0.02306 -0.01187 411.02724 -683.40009 724.86292 0.00285 0.00000 0.00000 0.00000 + C 4.53569 3.87763 10.52125 0.06078 0.01405 0.00889 -29.49132 276.58967 -180.51667 0.01667 0.00000 0.00000 0.00000 + C 1.87487 -0.14536 -0.52165 -0.06821 -0.06023 0.00808 611.75036 256.98086 93.00405 0.02981 0.00000 0.00000 0.00000 + C 4.69920 -0.17746 -0.63466 -0.01244 -0.01935 0.00398 -409.66959 -542.76565 -958.22572 0.01162 0.00000 0.00000 0.00000 + C 2.53933 0.97561 -0.59995 0.04650 0.13869 0.00142 -791.98217 -534.64588 1127.65032 -0.00376 0.00000 0.00000 0.00000 + C 3.99600 1.05463 -0.68287 -0.03779 -0.04111 0.00463 220.08944 569.11577 549.17186 0.00312 0.00000 0.00000 0.00000 + C 6.65921 0.09444 10.52033 0.02958 0.05279 0.01755 237.96951 -956.99810 1028.97827 0.02306 0.00000 0.00000 0.00000 + C 1.00402 0.20841 10.43634 -0.00878 -0.05254 -0.02180 1066.31628 375.96176 -1377.39984 -0.00615 0.00000 0.00000 0.00000 + C 7.37425 1.33607 10.51947 -0.03736 0.02427 0.01215 -19.27939 -836.41492 536.39442 -0.00453 0.00000 0.00000 0.00000 + C 0.22056 1.38776 10.50810 0.07468 0.00814 -0.01502 878.17257 -229.14218 702.62373 0.02017 0.00000 0.00000 0.00000 + C 1.81523 2.30771 -0.46839 0.05822 -0.02030 -0.01375 19.25233 -302.14134 -1290.35106 -0.01076 0.00000 0.00000 0.00000 + C 4.67353 2.23781 -0.67147 0.01132 0.05949 0.01430 -750.19227 598.49858 -646.60601 -0.00656 0.00000 0.00000 0.00000 + C 2.54289 3.53354 -0.59569 0.01467 -0.02513 0.00713 -1135.50771 30.48960 -1215.63356 -0.00663 0.00000 0.00000 0.00000 + C 3.97047 3.50401 -0.64245 -0.00061 -0.00304 -0.00860 871.37474 1134.97177 -1745.45588 -0.01461 0.00000 0.00000 0.00000 + C 6.68084 2.60388 10.64028 0.01109 -0.00755 -0.02182 65.80391 73.58220 2189.24741 -0.01421 0.00000 0.00000 0.00000 + C 0.99649 2.59694 10.40078 -0.03064 0.03755 0.00579 672.31699 -120.94086 -907.25977 -0.01824 0.00000 0.00000 0.00000 + C 7.39186 3.83652 10.58317 -0.00077 -0.02189 -0.01602 -3.53794 842.34404 -70.94639 0.01303 0.00000 0.00000 0.00000 + C 0.25971 3.88491 10.37031 0.04537 -0.02430 0.02593 514.82034 825.82029 -1531.60201 -0.01027 0.00000 0.00000 0.00000 +32 +time= 686.000 (fs) Energy= -186.48817 (Hartree) Temperature= 674.753 (Given Temp.= 604.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.08300 -0.20466 -0.47176 0.02987 0.05278 0.00424 -478.97354 651.27803 -821.51026 -0.01119 0.00000 0.00000 0.00000 + C 0.40803 -0.09855 -0.34847 0.02921 -0.00479 -0.00257 -556.89099 -751.24359 1612.00030 -0.00012 0.00000 0.00000 0.00000 + C 6.78474 1.16200 -0.32560 0.03381 -0.13770 -0.01239 -187.35022 -211.73792 589.78004 0.00340 0.00000 0.00000 0.00000 + C -0.30224 1.09315 -0.30659 0.00577 0.05854 0.00597 -521.64142 -188.24755 -757.55982 -0.01507 0.00000 0.00000 0.00000 + C 2.44748 0.12609 10.29197 -0.02098 -0.00920 0.04055 -185.70684 573.41482 -744.74928 -0.01656 0.00000 0.00000 0.00000 + C 5.30504 0.20827 10.62650 -0.08889 -0.01828 -0.03109 488.70062 -67.85428 194.42390 -0.00930 0.00000 0.00000 0.00000 + C 3.10138 1.34228 10.49087 0.03103 0.02008 -0.02499 -772.28808 136.30039 288.51844 0.02516 0.00000 0.00000 0.00000 + C 4.52036 1.42474 10.47243 0.05231 -0.00085 0.02499 991.63242 118.14084 -244.67321 -0.02395 0.00000 0.00000 0.00000 + C 6.09118 2.27422 -0.47538 -0.02494 0.06720 -0.00796 -677.56951 -31.75616 854.98170 0.02610 0.00000 0.00000 0.00000 + C 0.46093 2.37677 -0.29907 -0.04824 -0.03811 -0.00657 -368.15558 -1069.71278 581.86968 0.00789 0.00000 0.00000 0.00000 + C 6.81331 3.51558 -0.41214 0.00645 0.01855 0.00870 -390.69600 -697.15575 381.95872 -0.01654 0.00000 0.00000 0.00000 + C -0.25810 3.61085 -0.27791 -0.03135 -0.04357 -0.01155 -514.52038 694.51069 390.98193 -0.00019 0.00000 0.00000 0.00000 + C 2.41960 2.58098 10.43428 -0.00472 0.00147 -0.00211 584.57626 -199.27179 564.33336 0.00019 0.00000 0.00000 0.00000 + C 5.28614 2.69310 10.52206 -0.03608 -0.05447 0.01221 -104.00744 -39.58505 -35.55925 0.00646 0.00000 0.00000 0.00000 + C 3.17928 3.78998 10.43096 -0.06533 0.03251 -0.01471 121.69643 -563.48603 648.66806 -0.00068 0.00000 0.00000 0.00000 + C 4.53787 3.88086 10.51987 0.05791 0.01099 0.00975 218.09023 322.87130 -137.59594 0.01655 0.00000 0.00000 0.00000 + C 1.87799 -0.14533 -0.52043 -0.07983 -0.06581 0.01053 311.53380 2.83631 122.09234 0.03014 0.00000 0.00000 0.00000 + C 4.69476 -0.18346 -0.64371 -0.00647 -0.00247 0.00493 -444.28712 -600.24531 -905.16908 0.01645 0.00000 0.00000 0.00000 + C 2.53360 0.97609 -0.58905 0.05700 0.14158 -0.00323 -572.84832 48.35751 1089.76228 -0.00106 0.00000 0.00000 0.00000 + C 3.99659 1.05843 -0.67741 -0.04375 -0.04325 0.00295 58.38210 380.43321 546.63714 -0.00139 0.00000 0.00000 0.00000 + C 6.66270 0.08739 10.53093 0.02546 0.06302 0.01485 348.72122 -705.98066 1060.32528 0.03147 0.00000 0.00000 0.00000 + C 1.01392 0.20989 10.42222 -0.01513 -0.05179 -0.01923 989.52642 148.40524 -1412.67673 0.00213 0.00000 0.00000 0.00000 + C 7.37255 1.32902 10.52512 -0.02523 0.03148 0.01467 -170.01743 -705.68081 564.87927 -0.00903 0.00000 0.00000 0.00000 + C 0.23203 1.38589 10.51424 0.06086 0.01083 -0.01833 1147.04415 -187.25995 614.51771 0.01698 0.00000 0.00000 0.00000 + C 1.81778 2.30399 -0.48136 0.04592 -0.01918 -0.00786 254.58399 -372.75413 -1296.35350 -0.00909 0.00000 0.00000 0.00000 + C 4.66677 2.24597 -0.67711 0.01723 0.05393 0.01556 -675.33132 816.59903 -563.73360 -0.00569 0.00000 0.00000 0.00000 + C 2.53257 3.53281 -0.60709 0.02975 -0.02316 0.00609 -1032.17835 -72.55916 -1139.85050 -0.01056 0.00000 0.00000 0.00000 + C 3.97883 3.51480 -0.65958 -0.02036 -0.01459 -0.00666 835.26005 1078.80645 -1712.97390 -0.01306 0.00000 0.00000 0.00000 + C 6.68192 2.60428 10.66044 0.01234 -0.00875 -0.02755 108.24341 40.14113 2016.11899 -0.01826 0.00000 0.00000 0.00000 + C 1.00171 2.59730 10.39229 -0.03265 0.03913 0.00811 522.12406 36.00100 -848.80884 -0.01886 0.00000 0.00000 0.00000 + C 7.39180 3.84373 10.58184 0.00977 -0.03614 -0.01411 -6.54068 721.05768 -133.25381 0.01327 0.00000 0.00000 0.00000 + C 0.26650 3.89187 10.35663 0.03947 -0.03006 0.02735 678.88808 695.37729 -1367.38143 -0.01556 0.00000 0.00000 0.00000 +32 +time= 687.000 (fs) Energy= -186.49177 (Hartree) Temperature= 630.363 (Given Temp.= 604.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.07961 -0.19627 -0.47948 0.03360 0.03987 0.00672 -339.13650 839.63255 -772.13010 -0.01267 0.00000 0.00000 0.00000 + C 0.40386 -0.10597 -0.33309 0.03286 0.00567 -0.00769 -416.63909 -741.16498 1538.21022 0.00023 0.00000 0.00000 0.00000 + C 6.78431 1.15439 -0.32044 0.02280 -0.12355 -0.01605 -42.98482 -761.54594 516.34006 0.00192 0.00000 0.00000 0.00000 + C -0.30702 1.09372 -0.31362 0.00919 0.05137 0.01087 -477.79999 56.43954 -703.67364 -0.01143 0.00000 0.00000 0.00000 + C 2.44484 0.13123 10.28645 -0.01289 -0.01622 0.04071 -263.48078 513.62498 -551.19191 -0.01520 0.00000 0.00000 0.00000 + C 5.30613 0.20688 10.62711 -0.08457 -0.01718 -0.03028 109.19172 -139.25532 60.70134 -0.00863 0.00000 0.00000 0.00000 + C 3.09522 1.34440 10.49263 0.04617 0.01682 -0.02505 -616.20097 212.34126 175.81209 0.02231 0.00000 0.00000 0.00000 + C 4.53201 1.42584 10.47109 0.03670 -0.00320 0.02566 1164.68802 110.08397 -133.82791 -0.02627 0.00000 0.00000 0.00000 + C 6.08366 2.27664 -0.46749 -0.01765 0.05732 -0.00846 -752.06221 241.87511 789.07601 0.02452 0.00000 0.00000 0.00000 + C 0.45544 2.36495 -0.29375 -0.04170 -0.02599 -0.01052 -549.27529 -1182.15582 532.33305 0.00191 0.00000 0.00000 0.00000 + C 6.80982 3.50964 -0.40812 0.00250 0.02961 0.00734 -349.25623 -594.57251 402.17087 -0.01560 0.00000 0.00000 0.00000 + C -0.26432 3.61576 -0.27462 -0.02882 -0.06026 -0.00960 -621.42853 490.64750 328.73666 0.00239 0.00000 0.00000 0.00000 + C 2.42502 2.57912 10.43962 -0.01013 0.00519 -0.00390 542.46166 -185.46790 533.55553 0.00563 0.00000 0.00000 0.00000 + C 5.28368 2.69051 10.52221 -0.02792 -0.05046 0.01464 -246.18951 -258.79146 15.24298 0.00955 0.00000 0.00000 0.00000 + C 3.17780 3.78588 10.43659 -0.05795 0.04035 -0.01674 -147.91840 -409.57054 563.47991 -0.00442 0.00000 0.00000 0.00000 + C 4.54231 3.88440 10.51895 0.04892 0.00640 0.00987 444.24656 354.73605 -92.75051 0.01567 0.00000 0.00000 0.00000 + C 1.87775 -0.14797 -0.51883 -0.08272 -0.06110 0.01212 -24.31764 -264.00929 159.92631 0.02766 0.00000 0.00000 0.00000 + C 4.69023 -0.18932 -0.65221 0.00025 0.01491 0.00597 -453.08430 -586.66764 -849.69513 0.02030 0.00000 0.00000 0.00000 + C 2.53041 0.98229 -0.57871 0.05967 0.13070 -0.00699 -319.32836 620.34791 1033.78579 0.00067 0.00000 0.00000 0.00000 + C 3.99537 1.06033 -0.67204 -0.04587 -0.04058 0.00131 -121.25390 190.19579 537.03789 -0.00540 0.00000 0.00000 0.00000 + C 6.66708 0.08316 10.54172 0.01822 0.06965 0.01238 438.21363 -422.81694 1078.82006 0.03773 0.00000 0.00000 0.00000 + C 1.02281 0.20922 10.40786 -0.02084 -0.04846 -0.01615 889.32216 -67.34596 -1435.21535 0.01028 0.00000 0.00000 0.00000 + C 7.36990 1.32351 10.53114 -0.01083 0.03775 0.01672 -265.64612 -550.34099 602.10323 -0.01231 0.00000 0.00000 0.00000 + C 0.24552 1.38453 10.51940 0.04459 0.01253 -0.02127 1348.64162 -135.99911 516.02353 0.01252 0.00000 0.00000 0.00000 + C 1.82209 2.29963 -0.49413 0.03134 -0.01698 -0.00171 430.68862 -435.85185 -1277.38465 -0.00709 0.00000 0.00000 0.00000 + C 4.66098 2.25600 -0.68189 0.02118 0.04458 0.01651 -578.99231 1003.12421 -478.59518 -0.00470 0.00000 0.00000 0.00000 + C 2.52386 3.53118 -0.61780 0.04067 -0.01986 0.00513 -871.10421 -163.58894 -1070.46153 -0.01250 0.00000 0.00000 0.00000 + C 3.98603 3.52457 -0.67631 -0.03726 -0.02572 -0.00481 719.91135 977.32786 -1672.77200 -0.01022 0.00000 0.00000 0.00000 + C 6.68346 2.60432 10.67869 0.01186 -0.00932 -0.03281 153.99398 3.10879 1825.18924 -0.02145 0.00000 0.00000 0.00000 + C 1.00540 2.59923 10.38447 -0.03205 0.03838 0.01028 369.24992 193.19008 -782.68720 -0.01855 0.00000 0.00000 0.00000 + C 7.39213 3.84919 10.57999 0.01934 -0.04714 -0.01234 33.29837 546.24223 -185.26788 0.01279 0.00000 0.00000 0.00000 + C 0.27462 3.89733 10.34460 0.03148 -0.03508 0.02848 812.19155 546.22736 -1202.89178 -0.01967 0.00000 0.00000 0.00000 +32 +time= 688.000 (fs) Energy= -186.49888 (Hartree) Temperature= 617.216 (Given Temp.= 603.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.07772 -0.18659 -0.48662 0.03504 0.02638 0.00884 -189.56805 968.05737 -714.42511 -0.01303 0.00000 0.00000 0.00000 + C 0.40119 -0.11285 -0.31862 0.03401 0.01393 -0.01234 -267.02098 -688.90180 1446.23360 0.00056 0.00000 0.00000 0.00000 + C 6.78482 1.14207 -0.31613 0.00942 -0.10147 -0.01969 51.08937 -1232.21069 430.85249 -0.00037 0.00000 0.00000 0.00000 + C -0.31124 1.09634 -0.31994 0.01248 0.04039 0.01527 -421.70607 262.41404 -631.88359 -0.00696 0.00000 0.00000 0.00000 + C 2.44179 0.13551 10.28281 -0.00416 -0.02118 0.04016 -305.34642 427.59889 -364.47222 -0.01326 0.00000 0.00000 0.00000 + C 5.30375 0.20485 10.62646 -0.07385 -0.01578 -0.02883 -237.89926 -203.36948 -64.46614 -0.00735 0.00000 0.00000 0.00000 + C 3.09117 1.34712 10.49330 0.05769 0.01285 -0.02480 -404.73904 272.14018 67.28819 0.01848 0.00000 0.00000 0.00000 + C 4.54468 1.42677 10.47084 0.01981 -0.00581 0.02564 1267.39605 92.76827 -24.58338 -0.02696 0.00000 0.00000 0.00000 + C 6.07572 2.28128 -0.46025 -0.00789 0.04267 -0.00823 -793.89893 464.64295 723.58584 0.02139 0.00000 0.00000 0.00000 + C 0.44848 2.35254 -0.28906 -0.03293 -0.01364 -0.01443 -696.57987 -1240.79187 468.64075 -0.00377 0.00000 0.00000 0.00000 + C 6.80656 3.50512 -0.40396 -0.00125 0.03834 0.00581 -325.35720 -451.09179 416.00195 -0.01328 0.00000 0.00000 0.00000 + C -0.27145 3.61803 -0.27185 -0.02511 -0.07213 -0.00778 -713.68506 227.05614 276.78511 0.00465 0.00000 0.00000 0.00000 + C 2.42982 2.57755 10.44458 -0.01515 0.00920 -0.00579 479.96992 -157.11378 496.62059 0.01052 0.00000 0.00000 0.00000 + C 5.28019 2.68598 10.52295 -0.01780 -0.04411 0.01704 -349.64312 -453.07369 73.91641 0.01199 0.00000 0.00000 0.00000 + C 3.17403 3.78358 10.44132 -0.04678 0.04631 -0.01802 -376.97434 -229.86302 473.33378 -0.00812 0.00000 0.00000 0.00000 + C 4.54856 3.88807 10.51845 0.03537 0.00037 0.00939 624.95994 366.66387 -49.11665 0.01415 0.00000 0.00000 0.00000 + C 1.87416 -0.15298 -0.51681 -0.07784 -0.04782 0.01300 -358.63939 -501.20407 202.66512 0.02276 0.00000 0.00000 0.00000 + C 4.68589 -0.19436 -0.66013 0.00687 0.03122 0.00711 -434.19509 -503.08148 -791.95843 0.02274 0.00000 0.00000 0.00000 + C 2.52976 0.99355 -0.56907 0.05563 0.10771 -0.01003 -64.88477 1125.54117 964.56927 0.00179 0.00000 0.00000 0.00000 + C 3.99235 1.06052 -0.66683 -0.04431 -0.03378 -0.00030 -302.40097 18.20700 521.09172 -0.00872 0.00000 0.00000 0.00000 + C 6.67203 0.08192 10.55258 0.00934 0.07167 0.01020 494.72206 -123.84449 1086.34337 0.04147 0.00000 0.00000 0.00000 + C 1.03051 0.20661 10.39342 -0.02576 -0.04273 -0.01270 769.69468 -261.08905 -1443.99825 0.01779 0.00000 0.00000 0.00000 + C 7.36691 1.31976 10.53760 0.00409 0.04282 0.01823 -299.07816 -375.61328 646.04818 -0.01410 0.00000 0.00000 0.00000 + C 0.26028 1.38373 10.52350 0.02757 0.01327 -0.02380 1476.08400 -79.83414 409.38821 0.00721 0.00000 0.00000 0.00000 + C 1.82749 2.29475 -0.50647 0.01606 -0.01329 0.00441 540.69614 -487.44368 -1233.89504 -0.00483 0.00000 0.00000 0.00000 + C 4.65628 2.26745 -0.68582 0.02320 0.03219 0.01721 -470.28572 1144.15883 -392.82628 -0.00371 0.00000 0.00000 0.00000 + C 2.51714 3.52880 -0.62787 0.04730 -0.01557 0.00438 -671.85910 -237.61988 -1007.42687 -0.01277 0.00000 0.00000 0.00000 + C 3.99143 3.53292 -0.69257 -0.05064 -0.03521 -0.00306 540.46046 834.49447 -1626.21559 -0.00644 0.00000 0.00000 0.00000 + C 6.68542 2.60397 10.69489 0.01019 -0.00932 -0.03742 195.94905 -34.78250 1620.07273 -0.02371 0.00000 0.00000 0.00000 + C 1.00765 2.60264 10.37736 -0.02914 0.03542 0.01223 224.74542 341.09701 -710.13748 -0.01739 0.00000 0.00000 0.00000 + C 7.39323 3.85253 10.57771 0.02660 -0.05367 -0.01070 110.33772 333.61534 -228.02457 0.01160 0.00000 0.00000 0.00000 + C 0.28370 3.90115 10.33420 0.02207 -0.03931 0.02926 907.65672 382.47318 -1040.00768 -0.02233 0.00000 0.00000 0.00000 +32 +time= 689.000 (fs) Energy= -186.50707 (Hartree) Temperature= 619.692 (Given Temp.= 603.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.07732 -0.17622 -0.49312 0.03382 0.01256 0.01047 -40.06559 1036.66005 -650.35782 -0.01214 0.00000 0.00000 0.00000 + C 0.40001 -0.11891 -0.30523 0.03239 0.01893 -0.01651 -118.64027 -605.17888 1338.93155 0.00062 0.00000 0.00000 0.00000 + C 6.78569 1.12612 -0.31279 -0.00364 -0.07427 -0.02273 87.21891 -1594.63663 333.97900 -0.00289 0.00000 0.00000 0.00000 + C -0.31478 1.10050 -0.32539 0.01505 0.02644 0.01911 -354.45155 415.72920 -545.03139 -0.00194 0.00000 0.00000 0.00000 + C 2.43869 0.13875 10.28094 0.00471 -0.02393 0.03904 -310.11465 324.84523 -187.31494 -0.01093 0.00000 0.00000 0.00000 + C 5.29847 0.20225 10.62467 -0.05814 -0.01392 -0.02674 -527.78121 -259.26942 -178.79354 -0.00541 0.00000 0.00000 0.00000 + C 3.08962 1.35026 10.49294 0.06515 0.00851 -0.02427 -154.91698 313.43174 -35.91730 0.01396 0.00000 0.00000 0.00000 + C 4.55766 1.42743 10.47165 0.00238 -0.00861 0.02492 1297.48978 65.57633 80.27664 -0.02607 0.00000 0.00000 0.00000 + C 6.06777 2.28747 -0.45364 0.00240 0.02618 -0.00773 -794.45413 619.20095 661.56677 0.01716 0.00000 0.00000 0.00000 + C 0.44045 2.34007 -0.28515 -0.02306 -0.00127 -0.01805 -802.48767 -1246.94422 391.57365 -0.00872 0.00000 0.00000 0.00000 + C 6.80339 3.50235 -0.39973 -0.00439 0.04424 0.00417 -317.54091 -277.83015 423.04231 -0.01011 0.00000 0.00000 0.00000 + C -0.27933 3.61729 -0.26951 -0.02001 -0.07831 -0.00614 -787.21816 -74.23796 234.24950 0.00616 0.00000 0.00000 0.00000 + C 2.43382 2.57642 10.44912 -0.01935 0.01315 -0.00773 399.52931 -113.60251 453.46848 0.01455 0.00000 0.00000 0.00000 + C 5.27611 2.67984 10.52435 -0.00659 -0.03561 0.01934 -407.95868 -613.89109 140.02083 0.01361 0.00000 0.00000 0.00000 + C 3.16851 3.78325 10.44514 -0.03354 0.05011 -0.01864 -551.66616 -33.07844 381.54456 -0.01145 0.00000 0.00000 0.00000 + C 4.55599 3.89161 10.51836 0.01911 -0.00689 0.00849 743.54578 353.65475 -9.14173 0.01215 0.00000 0.00000 0.00000 + C 1.86756 -0.15973 -0.51434 -0.06724 -0.02969 0.01331 -659.91725 -675.14354 247.29087 0.01627 0.00000 0.00000 0.00000 + C 4.68200 -0.19792 -0.66745 0.01250 0.04482 0.00821 -389.16192 -356.63691 -731.83902 0.02339 0.00000 0.00000 0.00000 + C 2.53139 1.00873 -0.56021 0.04699 0.07658 -0.01247 163.10810 1517.51030 885.69786 0.00289 0.00000 0.00000 0.00000 + C 3.98765 1.05932 -0.66183 -0.03947 -0.02401 -0.00193 -470.02545 -119.42193 499.20237 -0.01120 0.00000 0.00000 0.00000 + C 6.67716 0.08363 10.56343 0.00045 0.06854 0.00815 512.98544 171.53858 1084.65262 0.04253 0.00000 0.00000 0.00000 + C 1.03685 0.20237 10.37904 -0.02956 -0.03501 -0.00903 634.80771 -423.92434 -1438.31776 0.02413 0.00000 0.00000 0.00000 + C 7.36420 1.31788 10.54455 0.01812 0.04650 0.01917 -270.69906 -187.19695 694.32133 -0.01428 0.00000 0.00000 0.00000 + C 0.27557 1.38350 10.52646 0.01110 0.01307 -0.02590 1529.33584 -22.90137 296.69754 0.00140 0.00000 0.00000 0.00000 + C 1.83334 2.28953 -0.51814 0.00128 -0.00770 0.01011 584.33865 -521.98316 -1167.21533 -0.00245 0.00000 0.00000 0.00000 + C 4.65270 2.27974 -0.68890 0.02353 0.01785 0.01765 -357.64212 1229.31147 -307.57458 -0.00275 0.00000 0.00000 0.00000 + C 2.51260 3.52589 -0.63737 0.04977 -0.01067 0.00395 -453.57676 -291.29524 -949.82827 -0.01201 0.00000 0.00000 0.00000 + C 3.99457 3.53951 -0.70831 -0.05987 -0.04166 -0.00139 313.83015 658.77873 -1574.26664 -0.00228 0.00000 0.00000 0.00000 + C 6.68771 2.60326 10.70893 0.00785 -0.00873 -0.04129 229.47836 -71.15178 1404.24941 -0.02501 0.00000 0.00000 0.00000 + C 1.00863 2.60736 10.37104 -0.02425 0.03037 0.01400 97.74776 471.15169 -632.48355 -0.01542 0.00000 0.00000 0.00000 + C 7.39537 3.85356 10.57508 0.03068 -0.05506 -0.00917 213.75134 102.89062 -262.40811 0.00961 0.00000 0.00000 0.00000 + C 0.29331 3.90323 10.32540 0.01182 -0.04248 0.02972 961.15140 208.04488 -880.27533 -0.02337 0.00000 0.00000 0.00000 +32 +time= 690.000 (fs) Energy= -186.51406 (Hartree) Temperature= 620.905 (Given Temp.= 603.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.07830 -0.16576 -0.49895 0.02980 -0.00150 0.01149 98.56972 1046.42326 -582.11777 -0.00996 0.00000 0.00000 0.00000 + C 0.40018 -0.12395 -0.29305 0.02808 0.02032 -0.02012 17.34110 -504.46225 1218.87969 0.00024 0.00000 0.00000 0.00000 + C 6.78638 1.10780 -0.31050 -0.01402 -0.04446 -0.02474 68.99081 -1832.33438 228.59498 -0.00510 0.00000 0.00000 0.00000 + C -0.31757 1.10556 -0.32985 0.01626 0.01042 0.02237 -279.40736 506.37314 -445.97477 0.00322 0.00000 0.00000 0.00000 + C 2.43590 0.14090 10.28072 0.01303 -0.02448 0.03746 -278.71630 214.96950 -21.67474 -0.00831 0.00000 0.00000 0.00000 + C 5.29105 0.19920 10.62187 -0.03919 -0.01149 -0.02400 -742.42817 -305.40675 -280.07137 -0.00286 0.00000 0.00000 0.00000 + C 3.09077 1.35361 10.49161 0.06846 0.00442 -0.02350 115.25500 335.47783 -132.84199 0.00902 0.00000 0.00000 0.00000 + C 4.57021 1.42771 10.47343 -0.01467 -0.01151 0.02363 1255.63534 28.08572 178.06434 -0.02375 0.00000 0.00000 0.00000 + C 6.06024 2.29448 -0.44760 0.01171 0.01025 -0.00728 -753.21449 700.72736 603.96314 0.01224 0.00000 0.00000 0.00000 + C 0.43181 2.32805 -0.28212 -0.01289 0.01091 -0.02112 -864.08205 -1202.61287 302.86879 -0.01261 0.00000 0.00000 0.00000 + C 6.80016 3.50147 -0.39550 -0.00683 0.04700 0.00253 -322.73165 -87.51542 423.13848 -0.00661 0.00000 0.00000 0.00000 + C -0.28770 3.61340 -0.26751 -0.01356 -0.07866 -0.00470 -837.08276 -388.64544 200.07358 0.00668 0.00000 0.00000 0.00000 + C 2.43687 2.57586 10.45316 -0.02220 0.01669 -0.00963 305.25003 -55.80783 404.14882 0.01741 0.00000 0.00000 0.00000 + C 5.27192 2.67250 10.52648 0.00479 -0.02544 0.02135 -418.48484 -733.84597 212.82150 0.01431 0.00000 0.00000 0.00000 + C 3.16185 3.78497 10.44805 -0.01976 0.05137 -0.01872 -665.67723 171.28539 290.84455 -0.01408 0.00000 0.00000 0.00000 + C 4.56391 3.89472 10.51862 0.00202 -0.01497 0.00732 791.47450 311.70455 25.63540 0.00980 0.00000 0.00000 0.00000 + C 1.85850 -0.16742 -0.51142 -0.05312 -0.01081 0.01317 -906.23534 -768.68562 291.39321 0.00917 0.00000 0.00000 0.00000 + C 4.67876 -0.19953 -0.67414 0.01615 0.05423 0.00917 -323.07134 -160.85464 -669.53209 0.02203 0.00000 0.00000 0.00000 + C 2.53486 1.02640 -0.55221 0.03594 0.04192 -0.01442 347.07584 1767.62357 799.99986 0.00439 0.00000 0.00000 0.00000 + C 3.98154 1.05720 -0.65712 -0.03172 -0.01265 -0.00351 -611.33441 -211.99772 471.54612 -0.01269 0.00000 0.00000 0.00000 + C 6.68211 0.08806 10.57418 -0.00702 0.06041 0.00607 494.45412 442.47180 1074.62671 0.04102 0.00000 0.00000 0.00000 + C 1.04175 0.19688 10.36486 -0.03196 -0.02581 -0.00528 489.83073 -548.97175 -1417.83621 0.02884 0.00000 0.00000 0.00000 + C 7.36233 1.31797 10.55199 0.03030 0.04850 0.01947 -186.50636 8.67948 744.44987 -0.01289 0.00000 0.00000 0.00000 + C 0.29071 1.38381 10.52826 -0.00394 0.01209 -0.02758 1513.64571 30.98256 179.94237 -0.00455 0.00000 0.00000 0.00000 + C 1.83900 2.28421 -0.52894 -0.01218 -0.00024 0.01508 566.32498 -532.48725 -1079.93403 -0.00013 0.00000 0.00000 0.00000 + C 4.65022 2.29227 -0.69113 0.02255 0.00280 0.01780 -248.07997 1252.85673 -223.85751 -0.00179 0.00000 0.00000 0.00000 + C 2.51026 3.52266 -0.64633 0.04845 -0.00549 0.00389 -233.86224 -322.98454 -896.14374 -0.01081 0.00000 0.00000 0.00000 + C 3.99516 3.54414 -0.72349 -0.06455 -0.04403 0.00031 58.76673 463.81290 -1517.44412 0.00174 0.00000 0.00000 0.00000 + C 6.69023 2.60222 10.72074 0.00530 -0.00754 -0.04429 252.19436 -103.70150 1181.18217 -0.02535 0.00000 0.00000 0.00000 + C 1.00858 2.61311 10.36553 -0.01785 0.02344 0.01552 -4.38744 575.52870 -550.66926 -0.01271 0.00000 0.00000 0.00000 + C 7.39867 3.85232 10.57219 0.03127 -0.05133 -0.00762 329.59786 -124.32158 -289.15717 0.00682 0.00000 0.00000 0.00000 + C 0.30302 3.90351 10.31815 0.00122 -0.04432 0.02981 970.89510 27.63301 -724.91882 -0.02273 0.00000 0.00000 0.00000 +32 +time= 691.000 (fs) Energy= -186.51839 (Hartree) Temperature= 608.859 (Given Temp.= 602.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.08046 -0.15577 -0.50407 0.02309 -0.01561 0.01177 215.44176 998.72172 -512.40032 -0.00654 0.00000 0.00000 0.00000 + C 0.40148 -0.12797 -0.28216 0.02132 0.01841 -0.02307 130.44273 -402.06060 1088.88768 -0.00057 0.00000 0.00000 0.00000 + C 6.78648 1.08840 -0.30931 -0.02018 -0.01392 -0.02546 9.45558 -1939.63122 119.24237 -0.00659 0.00000 0.00000 0.00000 + C -0.31960 1.11085 -0.33323 0.01576 -0.00651 0.02499 -202.37224 528.47153 -337.59948 0.00801 0.00000 0.00000 0.00000 + C 2.43375 0.14198 10.28203 0.02014 -0.02296 0.03544 -214.81537 107.21161 130.99833 -0.00548 0.00000 0.00000 0.00000 + C 5.28233 0.19580 10.61821 -0.01886 -0.00851 -0.02078 -871.69150 -339.81697 -366.17731 0.00010 0.00000 0.00000 0.00000 + C 3.09465 1.35701 10.48939 0.06771 0.00099 -0.02249 388.11448 340.03619 -222.76529 0.00391 0.00000 0.00000 0.00000 + C 4.58168 1.42751 10.47609 -0.03042 -0.01433 0.02184 1146.24685 -19.67688 266.75828 -0.02021 0.00000 0.00000 0.00000 + C 6.05348 2.30162 -0.44209 0.01916 -0.00350 -0.00709 -675.79596 714.39297 550.44720 0.00697 0.00000 0.00000 0.00000 + C 0.42299 2.31694 -0.28007 -0.00316 0.02237 -0.02351 -881.93591 -1110.58093 205.24666 -0.01523 0.00000 0.00000 0.00000 + C 6.79679 3.50254 -0.39133 -0.00838 0.04656 0.00097 -337.57849 106.42948 416.55189 -0.00330 0.00000 0.00000 0.00000 + C -0.29628 3.60648 -0.26578 -0.00606 -0.07366 -0.00348 -858.70882 -691.93656 173.06373 0.00616 0.00000 0.00000 0.00000 + C 2.43890 2.57600 10.45665 -0.02336 0.01950 -0.01148 203.15979 14.03159 349.07497 0.01887 0.00000 0.00000 0.00000 + C 5.26810 2.66442 10.52939 0.01556 -0.01420 0.02297 -382.40950 -807.75995 290.86706 0.01409 0.00000 0.00000 0.00000 + C 3.15466 3.78869 10.45008 -0.00669 0.04990 -0.01828 -719.26177 372.65196 203.42701 -0.01571 0.00000 0.00000 0.00000 + C 4.57159 3.89711 10.51916 -0.01420 -0.02330 0.00601 768.19558 238.64903 54.28591 0.00726 0.00000 0.00000 0.00000 + C 1.84764 -0.17524 -0.50809 -0.03714 0.00581 0.01249 -1085.42451 -781.93039 333.19460 0.00227 0.00000 0.00000 0.00000 + C 4.67632 -0.19888 -0.68020 0.01730 0.05849 0.00984 -244.74579 65.27505 -605.75538 0.01871 0.00000 0.00000 0.00000 + C 2.53965 1.04507 -0.54511 0.02391 0.00760 -0.01584 478.92128 1867.18716 709.76849 0.00643 0.00000 0.00000 0.00000 + C 3.97438 1.05465 -0.65273 -0.02161 -0.00102 -0.00510 -715.53948 -254.82359 438.59335 -0.01308 0.00000 0.00000 0.00000 + C 6.68657 0.09476 10.58474 -0.01235 0.04830 0.00385 446.35607 669.68616 1056.49301 0.03723 0.00000 0.00000 0.00000 + C 1.04516 0.19056 10.35103 -0.03274 -0.01580 -0.00156 340.84839 -631.74466 -1382.84469 0.03158 0.00000 0.00000 0.00000 + C 7.36177 1.32002 10.55993 0.04006 0.04856 0.01921 -56.29630 204.87463 793.76243 -0.01015 0.00000 0.00000 0.00000 + C 0.30508 1.38460 10.52887 -0.01700 0.01048 -0.02875 1437.48413 78.71562 61.02715 -0.01029 0.00000 0.00000 0.00000 + C 1.84394 2.27909 -0.53870 -0.02368 0.00884 0.01913 494.46626 -512.28006 -975.85061 0.00194 0.00000 0.00000 0.00000 + C 4.64876 2.30441 -0.69256 0.02058 -0.01173 0.01771 -146.81927 1214.36789 -142.80375 -0.00072 0.00000 0.00000 0.00000 + C 2.50998 3.51934 -0.65478 0.04368 -0.00038 0.00419 -28.22810 -332.39578 -844.72779 -0.00961 0.00000 0.00000 0.00000 + C 3.99310 3.54681 -0.73804 -0.06448 -0.04177 0.00219 -205.12366 266.95015 -1455.82640 0.00516 0.00000 0.00000 0.00000 + C 6.69287 2.60092 10.73029 0.00294 -0.00569 -0.04641 263.67046 -130.12953 954.74808 -0.02475 0.00000 0.00000 0.00000 + C 1.00782 2.61959 10.36087 -0.01030 0.01483 0.01677 -76.52169 647.60314 -465.87290 -0.00934 0.00000 0.00000 0.00000 + C 7.40310 3.84904 10.56911 0.02862 -0.04324 -0.00599 443.22933 -327.40330 -308.53569 0.00334 0.00000 0.00000 0.00000 + C 0.31239 3.90198 10.31240 -0.00923 -0.04450 0.02958 937.23565 -153.08544 -575.27860 -0.02046 0.00000 0.00000 0.00000 +32 +time= 692.000 (fs) Energy= -186.51963 (Hartree) Temperature= 578.802 (Given Temp.= 602.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.08346 -0.14681 -0.50851 0.01405 -0.02933 0.01137 300.43914 895.78604 -444.28268 -0.00210 0.00000 0.00000 0.00000 + C 0.40360 -0.13109 -0.27264 0.01273 0.01394 -0.02527 211.65504 -311.48815 952.15614 -0.00165 0.00000 0.00000 0.00000 + C 6.78575 1.06921 -0.30920 -0.02160 0.01592 -0.02488 -72.71113 -1918.97147 11.38237 -0.00721 0.00000 0.00000 0.00000 + C -0.32090 1.11566 -0.33546 0.01356 -0.02310 0.02692 -130.44435 481.10397 -222.85029 0.01195 0.00000 0.00000 0.00000 + C 2.43251 0.14207 10.28472 0.02531 -0.01946 0.03302 -124.66856 9.90064 269.46841 -0.00251 0.00000 0.00000 0.00000 + C 5.27319 0.19219 10.61385 0.00114 -0.00527 -0.01719 -913.46900 -360.81016 -435.79981 0.00321 0.00000 0.00000 0.00000 + C 3.10112 1.36032 10.48634 0.06316 -0.00131 -0.02128 647.05944 330.52839 -305.01752 -0.00113 0.00000 0.00000 0.00000 + C 4.59145 1.42674 10.47954 -0.04400 -0.01683 0.01969 977.40694 -76.96243 344.68637 -0.01575 0.00000 0.00000 0.00000 + C 6.04777 2.30834 -0.43709 0.02442 -0.01436 -0.00721 -571.28775 671.83475 499.88201 0.00164 0.00000 0.00000 0.00000 + C 0.41439 2.30718 -0.27905 0.00572 0.03248 -0.02514 -859.69569 -975.78331 101.84724 -0.01655 0.00000 0.00000 0.00000 + C 6.79320 3.50544 -0.38729 -0.00903 0.04309 -0.00046 -358.12184 290.88810 403.97353 -0.00052 0.00000 0.00000 0.00000 + C -0.30478 3.59685 -0.26426 0.00181 -0.06430 -0.00246 -849.13959 -962.93554 152.13118 0.00475 0.00000 0.00000 0.00000 + C 2.43991 2.57692 10.45954 -0.02260 0.02138 -0.01316 100.43676 92.49635 288.71020 0.01882 0.00000 0.00000 0.00000 + C 5.26506 2.65609 10.53311 0.02486 -0.00286 0.02408 -304.15836 -833.19596 372.41780 0.01302 0.00000 0.00000 0.00000 + C 3.14748 3.79429 10.45130 0.00495 0.04559 -0.01739 -717.79703 560.06306 121.29199 -0.01616 0.00000 0.00000 0.00000 + C 4.57839 3.89846 10.51993 -0.02828 -0.03112 0.00470 680.13149 134.74519 76.53228 0.00465 0.00000 0.00000 0.00000 + C 1.83572 -0.18251 -0.50438 -0.02039 0.01871 0.01128 -1192.77201 -727.29800 370.61878 -0.00380 0.00000 0.00000 0.00000 + C 4.67467 -0.19588 -0.68562 0.01576 0.05744 0.01016 -164.92763 299.71779 -541.77913 0.01377 0.00000 0.00000 0.00000 + C 2.54522 1.06331 -0.53894 0.01166 -0.02336 -0.01664 556.78969 1823.77723 617.42933 0.00888 0.00000 0.00000 0.00000 + C 3.96664 1.05217 -0.64873 -0.00982 0.00980 -0.00658 -774.66498 -248.81122 400.55653 -0.01233 0.00000 0.00000 0.00000 + C 6.69035 0.10314 10.59504 -0.01525 0.03383 0.00139 378.56170 838.78375 1030.13729 0.03159 0.00000 0.00000 0.00000 + C 1.04711 0.18385 10.33769 -0.03178 -0.00572 0.00210 194.63068 -670.67456 -1334.16653 0.03214 0.00000 0.00000 0.00000 + C 7.36285 1.32395 10.56833 0.04703 0.04646 0.01838 108.26686 393.49668 840.09890 -0.00641 0.00000 0.00000 0.00000 + C 0.31820 1.38578 10.52829 -0.02779 0.00846 -0.02940 1311.48078 118.07002 -57.85240 -0.01550 0.00000 0.00000 0.00000 + C 1.84773 2.27453 -0.54729 -0.03282 0.01861 0.02215 378.87560 -456.08165 -859.49087 0.00358 0.00000 0.00000 0.00000 + C 4.64818 2.31560 -0.69322 0.01784 -0.02466 0.01735 -57.59207 1118.55794 -65.31479 0.00046 0.00000 0.00000 0.00000 + C 2.51148 3.51613 -0.66272 0.03596 0.00440 0.00487 149.90991 -320.74463 -794.14824 -0.00858 0.00000 0.00000 0.00000 + C 3.98852 3.54768 -0.75193 -0.05976 -0.03530 0.00432 -458.25308 87.07085 -1389.02874 0.00771 0.00000 0.00000 0.00000 + C 6.69552 2.59944 10.73758 0.00096 -0.00316 -0.04760 265.10243 -148.02948 728.77456 -0.02324 0.00000 0.00000 0.00000 + C 1.00667 2.62641 10.35708 -0.00218 0.00489 0.01776 -115.22170 681.94042 -379.36962 -0.00542 0.00000 0.00000 0.00000 + C 7.40852 3.84414 10.56590 0.02342 -0.03212 -0.00417 541.60565 -489.63037 -320.48971 -0.00060 0.00000 0.00000 0.00000 + C 0.32102 3.89871 10.30807 -0.01911 -0.04267 0.02898 862.57266 -327.34426 -432.50459 -0.01675 0.00000 0.00000 0.00000 +32 +time= 693.000 (fs) Energy= -186.51825 (Hartree) Temperature= 532.777 (Given Temp.= 602.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.08692 -0.13940 -0.51232 0.00337 -0.04196 0.01034 345.52835 741.56785 -380.63842 0.00298 0.00000 0.00000 0.00000 + C 0.40615 -0.13351 -0.26451 0.00302 0.00799 -0.02675 254.90248 -242.69337 812.20219 -0.00280 0.00000 0.00000 0.00000 + C 6.78418 1.05142 -0.31010 -0.01872 0.04383 -0.02323 -157.36643 -1778.75355 -89.86898 -0.00704 0.00000 0.00000 0.00000 + C -0.32161 1.11934 -0.33651 0.01006 -0.03810 0.02823 -70.33533 368.49152 -104.91605 0.01475 0.00000 0.00000 0.00000 + C 2.43233 0.14138 10.28865 0.02808 -0.01419 0.03017 -17.15852 -69.38739 392.68891 0.00052 0.00000 0.00000 0.00000 + C 5.26447 0.18851 10.60897 0.01931 -0.00220 -0.01349 -872.80563 -367.94993 -488.23470 0.00619 0.00000 0.00000 0.00000 + C 3.10990 1.36344 10.48254 0.05529 -0.00236 -0.01977 877.52381 312.18518 -379.18549 -0.00584 0.00000 0.00000 0.00000 + C 4.59906 1.42532 10.48365 -0.05441 -0.01857 0.01738 760.53604 -142.14604 410.91242 -0.01066 0.00000 0.00000 0.00000 + C 6.04327 2.31421 -0.43258 0.02758 -0.02217 -0.00761 -449.76417 587.10118 450.97063 -0.00348 0.00000 0.00000 0.00000 + C 0.40637 2.29913 -0.27909 0.01335 0.04049 -0.02604 -802.56762 -805.65737 -4.00088 -0.01662 0.00000 0.00000 0.00000 + C 6.78940 3.50998 -0.38343 -0.00883 0.03687 -0.00168 -380.59284 454.05013 386.19473 0.00157 0.00000 0.00000 0.00000 + C -0.31286 3.58500 -0.26289 0.00932 -0.05178 -0.00166 -808.29169 -1185.57500 136.18153 0.00272 0.00000 0.00000 0.00000 + C 2.43995 2.57868 10.46178 -0.01998 0.02218 -0.01472 4.88756 175.47424 224.02613 0.01726 0.00000 0.00000 0.00000 + C 5.26314 2.64797 10.53767 0.03200 0.00764 0.02460 -191.37875 -811.90298 455.37191 0.01124 0.00000 0.00000 0.00000 + C 3.14079 3.80152 10.45176 0.01476 0.03851 -0.01610 -669.40953 722.73808 46.07926 -0.01531 0.00000 0.00000 0.00000 + C 4.58378 3.89849 10.52085 -0.03923 -0.03756 0.00352 538.69055 3.28858 92.60473 0.00207 0.00000 0.00000 0.00000 + C 1.82343 -0.18874 -0.50037 -0.00356 0.02768 0.00953 -1228.34844 -622.76403 401.75081 -0.00868 0.00000 0.00000 0.00000 + C 4.67372 -0.19067 -0.69041 0.01199 0.05168 0.01007 -94.51631 520.67977 -479.20302 0.00769 0.00000 0.00000 0.00000 + C 2.55104 1.07988 -0.53368 -0.00058 -0.04907 -0.01686 582.08172 1657.14713 525.65904 0.01142 0.00000 0.00000 0.00000 + C 3.95880 1.05017 -0.64515 0.00290 0.01902 -0.00795 -783.90457 -199.28513 358.14198 -0.01050 0.00000 0.00000 0.00000 + C 6.69337 0.11257 10.60499 -0.01579 0.01878 -0.00134 301.82546 942.77707 995.16663 0.02464 0.00000 0.00000 0.00000 + C 1.04769 0.17718 10.32496 -0.02921 0.00370 0.00561 58.15226 -667.39928 -1272.96210 0.03054 0.00000 0.00000 0.00000 + C 7.36580 1.32962 10.57714 0.05107 0.04209 0.01703 294.62089 566.26405 881.47575 -0.00210 0.00000 0.00000 0.00000 + C 0.32967 1.38726 10.52655 -0.03621 0.00605 -0.02952 1147.10243 147.67308 -174.68357 -0.01989 0.00000 0.00000 0.00000 + C 1.85004 2.27090 -0.55465 -0.03927 0.02789 0.02416 230.93283 -362.68616 -735.77657 0.00461 0.00000 0.00000 0.00000 + C 4.64835 2.32534 -0.69314 0.01453 -0.03524 0.01673 16.98312 974.45478 7.62208 0.00173 0.00000 0.00000 0.00000 + C 2.51438 3.51323 -0.67015 0.02581 0.00865 0.00585 289.73019 -290.26382 -743.05462 -0.00766 0.00000 0.00000 0.00000 + C 3.98170 3.54709 -0.76510 -0.05088 -0.02580 0.00668 -682.37036 -59.42253 -1316.66802 0.00932 0.00000 0.00000 0.00000 + C 6.69811 2.59789 10.74265 -0.00048 -0.00006 -0.04785 258.54260 -155.01514 507.14668 -0.02091 0.00000 0.00000 0.00000 + C 1.00547 2.63315 10.35416 0.00613 -0.00592 0.01846 -119.50369 674.85757 -292.36714 -0.00111 0.00000 0.00000 0.00000 + C 7.41467 3.83814 10.56266 0.01643 -0.01942 -0.00221 615.16206 -600.48358 -324.70676 -0.00468 0.00000 0.00000 0.00000 + C 0.32853 3.89383 10.30510 -0.02790 -0.03862 0.02810 751.11151 -487.36494 -297.92907 -0.01196 0.00000 0.00000 0.00000 +32 +time= 694.000 (fs) Energy= -186.51538 (Hartree) Temperature= 477.693 (Given Temp.= 601.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09037 -0.13397 -0.51556 -0.00793 -0.05235 0.00895 345.79615 542.69238 -323.92364 0.00823 0.00000 0.00000 0.00000 + C 0.40872 -0.13552 -0.25779 -0.00699 0.00146 -0.02748 257.27515 -200.91728 672.30082 -0.00382 0.00000 0.00000 0.00000 + C 6.78191 1.03610 -0.31190 -0.01275 0.06839 -0.02078 -227.14764 -1532.10587 -180.52013 -0.00637 0.00000 0.00000 0.00000 + C -0.32187 1.12134 -0.33637 0.00601 -0.05026 0.02890 -26.80770 199.73160 13.63913 0.01626 0.00000 0.00000 0.00000 + C 2.43331 0.14014 10.29365 0.02827 -0.00739 0.02685 97.35614 -124.21538 499.82676 0.00347 0.00000 0.00000 0.00000 + C 5.25686 0.18489 10.60373 0.03443 0.00018 -0.00981 -760.67223 -362.61211 -523.94799 0.00874 0.00000 0.00000 0.00000 + C 3.12058 1.36634 10.47810 0.04452 -0.00219 -0.01800 1067.67487 290.51562 -444.61773 -0.00997 0.00000 0.00000 0.00000 + C 4.60416 1.42320 10.48830 -0.06084 -0.01924 0.01506 510.46698 -211.92473 465.48581 -0.00525 0.00000 0.00000 0.00000 + C 6.04007 2.31896 -0.42856 0.02897 -0.02710 -0.00822 -320.49050 474.44336 402.69310 -0.00812 0.00000 0.00000 0.00000 + C 0.39920 2.29302 -0.28018 0.01947 0.04550 -0.02630 -717.33926 -610.27752 -109.36940 -0.01561 0.00000 0.00000 0.00000 + C 6.78538 3.51584 -0.37979 -0.00772 0.02832 -0.00265 -401.63480 585.92825 364.43537 0.00300 0.00000 0.00000 0.00000 + C -0.32025 3.57150 -0.26165 0.01571 -0.03726 -0.00116 -739.16304 -1349.55860 124.19509 0.00044 0.00000 0.00000 0.00000 + C 2.43919 2.58126 10.46333 -0.01566 0.02194 -0.01606 -76.30838 258.60066 155.70652 0.01437 0.00000 0.00000 0.00000 + C 5.26260 2.64048 10.54304 0.03646 0.01625 0.02451 -54.19549 -749.47730 537.51098 0.00889 0.00000 0.00000 0.00000 + C 3.13495 3.81003 10.45155 0.02268 0.02898 -0.01445 -583.59927 850.87218 -20.92490 -0.01320 0.00000 0.00000 0.00000 + C 4.58737 3.89700 10.52189 -0.04642 -0.04179 0.00256 358.75031 -149.13206 103.34624 -0.00041 0.00000 0.00000 0.00000 + C 1.81148 -0.19360 -0.49612 0.01272 0.03314 0.00729 -1195.14949 -486.40286 424.85264 -0.01225 0.00000 0.00000 0.00000 + C 4.67330 -0.18357 -0.69461 0.00672 0.04233 0.00962 -42.24431 710.04463 -419.75224 0.00113 0.00000 0.00000 0.00000 + C 2.55661 1.09382 -0.52931 -0.01285 -0.06835 -0.01666 557.16727 1393.95993 436.94832 0.01362 0.00000 0.00000 0.00000 + C 3.95138 1.04903 -0.64203 0.01554 0.02629 -0.00912 -741.77534 -114.44324 312.08498 -0.00772 0.00000 0.00000 0.00000 + C 6.69563 0.12239 10.61451 -0.01432 0.00475 -0.00424 226.10266 982.37019 951.18167 0.01693 0.00000 0.00000 0.00000 + C 1.04706 0.17091 10.31296 -0.02521 0.01181 0.00899 -62.51844 -626.53740 -1200.84202 0.02695 0.00000 0.00000 0.00000 + C 7.37070 1.33677 10.58631 0.05219 0.03552 0.01522 490.26323 714.95218 916.39351 0.00230 0.00000 0.00000 0.00000 + C 0.33923 1.38892 10.52367 -0.04227 0.00348 -0.02915 955.82982 166.48915 -287.57201 -0.02324 0.00000 0.00000 0.00000 + C 1.85067 2.26854 -0.56075 -0.04279 0.03531 0.02535 62.77976 -235.54866 -609.27509 0.00490 0.00000 0.00000 0.00000 + C 4.64910 2.33328 -0.69239 0.01074 -0.04281 0.01587 75.24288 793.81643 75.21312 0.00291 0.00000 0.00000 0.00000 + C 2.51821 3.51079 -0.67705 0.01388 0.01224 0.00714 383.16208 -243.95876 -690.50461 -0.00659 0.00000 0.00000 0.00000 + C 3.97308 3.54547 -0.77749 -0.03855 -0.01485 0.00921 -862.20604 -161.71813 -1238.50264 0.00999 0.00000 0.00000 0.00000 + C 6.70057 2.59640 10.74559 -0.00131 0.00356 -0.04724 246.58251 -149.25777 293.53123 -0.01787 0.00000 0.00000 0.00000 + C 1.00457 2.63940 10.35209 0.01405 -0.01697 0.01887 -90.02853 624.69754 -206.16291 0.00338 0.00000 0.00000 0.00000 + C 7.42125 3.83158 10.55945 0.00842 -0.00653 -0.00010 657.92545 -655.95706 -321.02320 -0.00853 0.00000 0.00000 0.00000 + C 0.33462 3.88758 10.30337 -0.03516 -0.03232 0.02694 608.90519 -625.06939 -172.40678 -0.00655 0.00000 0.00000 0.00000 +32 +time= 695.000 (fs) Energy= -186.51247 (Hartree) Temperature= 422.968 (Given Temp.= 601.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09338 -0.13087 -0.51831 -0.01858 -0.05903 0.00749 300.63171 309.92584 -275.41568 0.01310 0.00000 0.00000 0.00000 + C 0.41091 -0.13740 -0.25243 -0.01645 -0.00491 -0.02757 219.23744 -187.44125 535.55339 -0.00457 0.00000 0.00000 0.00000 + C 6.77920 1.02413 -0.31448 -0.00541 0.08792 -0.01802 -270.32031 -1197.07050 -258.01223 -0.00554 0.00000 0.00000 0.00000 + C -0.32189 1.12122 -0.33507 0.00214 -0.05848 0.02899 -1.42917 -11.67996 130.37564 0.01653 0.00000 0.00000 0.00000 + C 2.43539 0.13864 10.29955 0.02592 0.00059 0.02311 208.39690 -149.52305 589.99673 0.00613 0.00000 0.00000 0.00000 + C 5.25094 0.18141 10.59829 0.04577 0.00144 -0.00630 -592.41141 -348.27986 -544.05608 0.01061 0.00000 0.00000 0.00000 + C 3.13266 1.36905 10.47309 0.03143 -0.00111 -0.01598 1208.15925 270.71520 -500.93865 -0.01330 0.00000 0.00000 0.00000 + C 4.60660 1.42038 10.49340 -0.06269 -0.01855 0.01284 244.45496 -282.03058 509.10479 0.00019 0.00000 0.00000 0.00000 + C 6.03816 2.32242 -0.42501 0.02887 -0.02962 -0.00901 -190.93393 346.66314 354.23692 -0.01203 0.00000 0.00000 0.00000 + C 0.39308 2.28899 -0.28230 0.02378 0.04685 -0.02600 -611.40765 -402.78220 -211.95663 -0.01381 0.00000 0.00000 0.00000 + C 6.78120 3.52263 -0.37639 -0.00581 0.01798 -0.00334 -417.86791 678.77163 339.98790 0.00395 0.00000 0.00000 0.00000 + C -0.32673 3.55700 -0.26050 0.02044 -0.02167 -0.00087 -647.66356 -1449.99156 114.84456 -0.00171 0.00000 0.00000 0.00000 + C 2.43782 2.58464 10.46418 -0.01000 0.02075 -0.01722 -136.97609 337.88612 84.69264 0.01044 0.00000 0.00000 0.00000 + C 5.26356 2.63392 10.54921 0.03785 0.02234 0.02374 95.75239 -655.37629 616.73778 0.00609 0.00000 0.00000 0.00000 + C 3.13026 3.81939 10.45076 0.02873 0.01755 -0.01250 -469.64748 936.46443 -78.73754 -0.00996 0.00000 0.00000 0.00000 + C 4.58894 3.89387 10.52299 -0.04951 -0.04321 0.00183 156.95909 -313.07025 109.85103 -0.00270 0.00000 0.00000 0.00000 + C 1.80050 -0.19694 -0.49173 0.02780 0.03591 0.00474 -1098.60747 -333.67531 438.46608 -0.01460 0.00000 0.00000 0.00000 + C 4.67317 -0.17502 -0.69826 0.00085 0.03064 0.00890 -13.41200 855.08087 -364.94168 -0.00523 0.00000 0.00000 0.00000 + C 2.56145 1.10446 -0.52578 -0.02497 -0.08075 -0.01619 484.09351 1064.26384 352.95462 0.01502 0.00000 0.00000 0.00000 + C 3.94487 1.04899 -0.63939 0.02710 0.03152 -0.01006 -650.86253 -3.49531 263.37881 -0.00420 0.00000 0.00000 0.00000 + C 6.69723 0.13204 10.62349 -0.01120 -0.00714 -0.00717 159.51886 964.70378 898.25950 0.00902 0.00000 0.00000 0.00000 + C 1.04544 0.16536 10.30176 -0.02021 0.01809 0.01220 -162.44107 -555.06988 -1119.23352 0.02173 0.00000 0.00000 0.00000 + C 7.37754 1.34509 10.59575 0.05040 0.02708 0.01299 683.55479 832.18672 943.71452 0.00637 0.00000 0.00000 0.00000 + C 0.34671 1.39066 10.51972 -0.04601 0.00084 -0.02827 748.44485 174.33190 -395.02925 -0.02536 0.00000 0.00000 0.00000 + C 1.84954 2.26771 -0.56558 -0.04325 0.03979 0.02583 -113.17793 -83.44746 -483.53436 0.00445 0.00000 0.00000 0.00000 + C 4.65026 2.33918 -0.69102 0.00659 -0.04718 0.01475 115.98986 590.28781 136.77406 0.00388 0.00000 0.00000 0.00000 + C 2.52246 3.50894 -0.68341 0.00090 0.01511 0.00863 425.08440 -185.14022 -635.56425 -0.00507 0.00000 0.00000 0.00000 + C 3.96321 3.54331 -0.78903 -0.02380 -0.00411 0.01180 -986.20035 -215.87536 -1154.59273 0.00981 0.00000 0.00000 0.00000 + C 6.70289 2.59510 10.74650 -0.00149 0.00741 -0.04577 232.00431 -129.19830 90.87734 -0.01424 0.00000 0.00000 0.00000 + C 1.00427 2.64472 10.35088 0.02112 -0.02753 0.01894 -29.63883 532.37391 -121.83397 0.00780 0.00000 0.00000 0.00000 + C 7.42792 3.82500 10.55635 0.00009 0.00558 0.00203 667.34665 -657.78621 -309.34310 -0.01182 0.00000 0.00000 0.00000 + C 0.33905 3.88025 10.30281 -0.04038 -0.02408 0.02552 443.36873 -732.72164 -56.61664 -0.00099 0.00000 0.00000 0.00000 +32 +time= 696.000 (fs) Energy= -186.51085 (Hartree) Temperature= 377.866 (Given Temp.= 601.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09552 -0.13028 -0.52066 -0.02734 -0.06062 0.00632 214.39425 59.12019 -235.11524 0.01708 0.00000 0.00000 0.00000 + C 0.41236 -0.13940 -0.24839 -0.02452 -0.01067 -0.02713 144.56472 -200.66019 404.36376 -0.00499 0.00000 0.00000 0.00000 + C 6.77638 1.01616 -0.31770 0.00154 0.10081 -0.01532 -282.56399 -797.07869 -321.90378 -0.00494 0.00000 0.00000 0.00000 + C -0.32182 1.11873 -0.33263 -0.00093 -0.06205 0.02848 7.29765 -248.71245 243.39453 0.01574 0.00000 0.00000 0.00000 + C 2.43845 0.13723 10.30617 0.02140 0.00927 0.01897 306.12963 -141.77179 662.61213 0.00831 0.00000 0.00000 0.00000 + C 5.24708 0.17811 10.59279 0.05283 0.00138 -0.00306 -385.31001 -329.92944 -550.09901 0.01161 0.00000 0.00000 0.00000 + C 3.14558 1.37162 10.46761 0.01659 0.00056 -0.01372 1292.37925 256.49442 -547.81663 -0.01565 0.00000 0.00000 0.00000 + C 4.60642 1.41691 10.49883 -0.05956 -0.01648 0.01082 -18.85427 -347.22577 542.94415 0.00545 0.00000 0.00000 0.00000 + C 6.03749 2.32456 -0.42197 0.02767 -0.03011 -0.00988 -66.84023 213.94944 304.91339 -0.01498 0.00000 0.00000 0.00000 + C 0.38815 2.28701 -0.28540 0.02624 0.04417 -0.02522 -492.90032 -198.10225 -309.93283 -0.01147 0.00000 0.00000 0.00000 + C 6.77694 3.52991 -0.37325 -0.00318 0.00644 -0.00376 -426.46439 727.37803 314.21032 0.00467 0.00000 0.00000 0.00000 + C -0.33214 3.54214 -0.25943 0.02316 -0.00578 -0.00089 -541.41326 -1485.87394 107.17238 -0.00340 0.00000 0.00000 0.00000 + C 2.43609 2.58874 10.46430 -0.00341 0.01874 -0.01814 -172.65548 409.98508 11.72242 0.00585 0.00000 0.00000 0.00000 + C 5.26602 2.62851 10.55612 0.03610 0.02549 0.02232 245.99262 -541.13451 690.94842 0.00300 0.00000 0.00000 0.00000 + C 3.12690 3.82913 10.44949 0.03293 0.00491 -0.01038 -336.12503 974.09755 -126.67310 -0.00583 0.00000 0.00000 0.00000 + C 4.58844 3.88910 10.52412 -0.04839 -0.04151 0.00137 -49.69663 -477.27554 113.33327 -0.00474 0.00000 0.00000 0.00000 + C 1.79103 -0.19870 -0.48731 0.04093 0.03672 0.00203 -946.27930 -175.89665 441.94836 -0.01591 0.00000 0.00000 0.00000 + C 4.67307 -0.16553 -0.70141 -0.00477 0.01786 0.00797 -9.46384 948.76893 -315.71440 -0.01076 0.00000 0.00000 0.00000 + C 2.56510 1.11145 -0.52304 -0.03645 -0.08636 -0.01560 365.31248 698.14295 274.55009 0.01525 0.00000 0.00000 0.00000 + C 3.93970 1.05024 -0.63726 0.03640 0.03472 -0.01074 -517.46271 124.60588 213.04796 -0.00020 0.00000 0.00000 0.00000 + C 6.69831 0.14105 10.63186 -0.00687 -0.01631 -0.01001 108.31948 901.06026 836.86261 0.00140 0.00000 0.00000 0.00000 + C 1.04305 0.16075 10.29147 -0.01470 0.02227 0.01525 -238.67171 -461.67914 -1029.50797 0.01534 0.00000 0.00000 0.00000 + C 7.38617 1.35421 10.60537 0.04587 0.01725 0.01042 863.63571 912.23536 962.54268 0.00973 0.00000 0.00000 0.00000 + C 0.35206 1.39238 10.51477 -0.04738 -0.00176 -0.02698 534.75141 171.48860 -495.64236 -0.02611 0.00000 0.00000 0.00000 + C 1.84669 2.26852 -0.56919 -0.04081 0.04067 0.02581 -284.72053 81.08903 -361.27247 0.00338 0.00000 0.00000 0.00000 + C 4.65165 2.34296 -0.68910 0.00221 -0.04826 0.01338 138.59293 377.51870 191.76256 0.00456 0.00000 0.00000 0.00000 + C 2.52659 3.50776 -0.68919 -0.01232 0.01727 0.01027 413.47203 -117.14451 -577.68239 -0.00288 0.00000 0.00000 0.00000 + C 3.95274 3.54107 -0.79968 -0.00765 0.00521 0.01437 -1047.41490 -224.80686 -1065.22012 0.00885 0.00000 0.00000 0.00000 + C 6.70507 2.59416 10.74551 -0.00101 0.01121 -0.04358 217.61033 -94.46412 -98.23399 -0.01019 0.00000 0.00000 0.00000 + C 1.00485 2.64874 10.35047 0.02674 -0.03672 0.01868 57.19388 401.48185 -40.54981 0.01191 0.00000 0.00000 0.00000 + C 7.43436 3.81889 10.55345 -0.00817 0.01619 0.00412 643.71693 -611.50137 -290.01071 -0.01426 0.00000 0.00000 0.00000 + C 0.34169 3.87221 10.30330 -0.04320 -0.01450 0.02391 263.47328 -804.15905 49.04578 0.00419 0.00000 0.00000 0.00000 +32 +time= 697.000 (fs) Energy= -186.51142 (Hartree) Temperature= 348.993 (Given Temp.= 600.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09648 -0.13217 -0.52268 -0.03328 -0.05619 0.00571 96.02441 -189.27621 -201.49018 0.01977 0.00000 0.00000 0.00000 + C 0.41276 -0.14178 -0.24559 -0.03049 -0.01557 -0.02626 39.99477 -237.24257 280.40309 -0.00514 0.00000 0.00000 0.00000 + C 6.77371 1.01256 -0.32143 0.00673 0.10589 -0.01305 -266.73000 -360.32673 -373.26610 -0.00486 0.00000 0.00000 0.00000 + C -0.32178 1.11381 -0.32912 -0.00285 -0.06077 0.02742 3.28434 -492.47403 350.90236 0.01415 0.00000 0.00000 0.00000 + C 2.44228 0.13623 10.31335 0.01535 0.01801 0.01456 382.73314 -99.27924 717.27841 0.00980 0.00000 0.00000 0.00000 + C 5.24551 0.17498 10.58735 0.05559 0.00008 -0.00013 -157.54257 -313.12706 -543.91722 0.01165 0.00000 0.00000 0.00000 + C 3.15874 1.37412 10.46176 0.00053 0.00243 -0.01127 1316.05295 250.08022 -585.01918 -0.01688 0.00000 0.00000 0.00000 + C 4.60381 1.41288 10.50451 -0.05142 -0.01317 0.00908 -260.30169 -402.44214 568.52054 0.01034 0.00000 0.00000 0.00000 + C 6.03797 2.32541 -0.41942 0.02560 -0.02898 -0.01081 47.90478 84.32065 254.42290 -0.01681 0.00000 0.00000 0.00000 + C 0.38446 2.28689 -0.28942 0.02691 0.03748 -0.02397 -369.54237 -11.87045 -401.94022 -0.00886 0.00000 0.00000 0.00000 + C 6.77269 3.53719 -0.37036 0.00007 -0.00569 -0.00394 -424.93028 728.91771 288.25664 0.00541 0.00000 0.00000 0.00000 + C -0.33643 3.52755 -0.25843 0.02388 0.00981 -0.00112 -428.94704 -1459.04916 99.89514 -0.00446 0.00000 0.00000 0.00000 + C 2.43429 2.59346 10.46367 0.00363 0.01606 -0.01880 -180.65299 472.26081 -62.41779 0.00103 0.00000 0.00000 0.00000 + C 5.26986 2.62432 10.56370 0.03141 0.02570 0.02035 384.40420 -419.20052 758.25490 -0.00024 0.00000 0.00000 0.00000 + C 3.12499 3.83874 10.44785 0.03529 -0.00801 -0.00819 -190.89623 961.04834 -164.57631 -0.00114 0.00000 0.00000 0.00000 + C 4.58599 3.88280 10.52527 -0.04335 -0.03680 0.00112 -244.68224 -629.82105 115.04314 -0.00646 0.00000 0.00000 0.00000 + C 1.78355 -0.19891 -0.48296 0.05132 0.03618 -0.00058 -747.87396 -20.69859 435.22751 -0.01637 0.00000 0.00000 0.00000 + C 4.67279 -0.15564 -0.70414 -0.00957 0.00492 0.00696 -28.54491 989.21865 -272.64616 -0.01496 0.00000 0.00000 0.00000 + C 2.56715 1.11468 -0.52102 -0.04640 -0.08587 -0.01512 204.78904 323.49091 201.82003 0.01415 0.00000 0.00000 0.00000 + C 3.93618 1.05285 -0.63564 0.04245 0.03602 -0.01107 -351.98840 261.48983 162.16156 0.00393 0.00000 0.00000 0.00000 + C 6.69908 0.14909 10.63954 -0.00172 -0.02267 -0.01261 76.72564 804.23417 767.81098 -0.00558 0.00000 0.00000 0.00000 + C 1.04015 0.15719 10.28214 -0.00912 0.02421 0.01812 -290.31185 -355.54299 -932.66477 0.00830 0.00000 0.00000 0.00000 + C 7.39638 1.36373 10.61509 0.03886 0.00682 0.00757 1020.84967 951.45107 972.26953 0.01215 0.00000 0.00000 0.00000 + C 0.35530 1.39396 10.50888 -0.04646 -0.00426 -0.02526 324.07886 158.51521 -588.50896 -0.02543 0.00000 0.00000 0.00000 + C 1.84228 2.27096 -0.57163 -0.03591 0.03803 0.02537 -440.93819 243.66247 -244.12364 0.00194 0.00000 0.00000 0.00000 + C 4.65308 2.34464 -0.68671 -0.00211 -0.04633 0.01178 142.87599 168.56252 239.64684 0.00493 0.00000 0.00000 0.00000 + C 2.53009 3.50733 -0.69435 -0.02477 0.01872 0.01191 349.41006 -42.97469 -516.38715 -0.00000 0.00000 0.00000 0.00000 + C 3.94231 3.53911 -0.80939 0.00864 0.01237 0.01686 -1043.02330 -195.99881 -970.75578 0.00718 0.00000 0.00000 0.00000 + C 6.70713 2.59370 10.74279 0.00005 0.01463 -0.04071 206.13171 -45.71291 -272.04770 -0.00595 0.00000 0.00000 0.00000 + C 1.00649 2.65113 10.35084 0.03041 -0.04365 0.01802 163.95078 238.64598 36.73322 0.01546 0.00000 0.00000 0.00000 + C 7.44024 3.81364 10.55082 -0.01597 0.02499 0.00606 588.70695 -525.00049 -263.45892 -0.01563 0.00000 0.00000 0.00000 + C 0.34248 3.86385 10.30474 -0.04328 -0.00443 0.02211 78.98872 -835.86092 144.57330 0.00857 0.00000 0.00000 0.00000 +32 +time= 698.000 (fs) Energy= -186.51435 (Hartree) Temperature= 338.665 (Given Temp.= 600.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09606 -0.13629 -0.52440 -0.03600 -0.04581 0.00576 -42.44124 -411.96165 -171.91499 0.02096 0.00000 0.00000 0.00000 + C 0.41191 -0.14471 -0.24394 -0.03381 -0.01949 -0.02517 -85.33507 -293.10041 164.67530 -0.00513 0.00000 0.00000 0.00000 + C 6.77140 1.01338 -0.32558 0.00952 0.10274 -0.01131 -230.91254 81.93746 -414.59210 -0.00539 0.00000 0.00000 0.00000 + C -0.32187 1.10657 -0.32461 -0.00369 -0.05492 0.02575 -8.40449 -724.22298 451.40272 0.01206 0.00000 0.00000 0.00000 + C 2.44661 0.13600 10.32089 0.00843 0.02602 0.01002 433.11416 -22.84762 753.89059 0.01043 0.00000 0.00000 0.00000 + C 5.24624 0.17195 10.58208 0.05430 -0.00203 0.00246 73.64195 -302.90677 -527.32012 0.01075 0.00000 0.00000 0.00000 + C 3.17151 1.37664 10.45564 -0.01609 0.00415 -0.00874 1276.67332 252.07449 -612.43465 -0.01695 0.00000 0.00000 0.00000 + C 4.59920 1.40845 10.51039 -0.03872 -0.00911 0.00767 -461.32006 -443.33892 587.52082 0.01472 0.00000 0.00000 0.00000 + C 6.03947 2.32504 -0.41740 0.02281 -0.02655 -0.01176 150.55630 -36.27353 202.38343 -0.01745 0.00000 0.00000 0.00000 + C 0.38197 2.28830 -0.29429 0.02604 0.02741 -0.02226 -248.37640 141.01508 -486.80996 -0.00615 0.00000 0.00000 0.00000 + C 6.76858 3.54402 -0.36773 0.00366 -0.01773 -0.00388 -411.26055 682.76839 263.09755 0.00629 0.00000 0.00000 0.00000 + C -0.33961 3.51382 -0.25751 0.02278 0.02457 -0.00155 -318.23269 -1373.08390 92.16754 -0.00480 0.00000 0.00000 0.00000 + C 2.43269 2.59869 10.46230 0.01062 0.01291 -0.01918 -160.18262 522.71898 -136.95301 -0.00357 0.00000 0.00000 0.00000 + C 5.27486 2.62131 10.57187 0.02422 0.02336 0.01790 500.08453 -301.37579 817.13994 -0.00343 0.00000 0.00000 0.00000 + C 3.12457 3.84773 10.44592 0.03568 -0.02010 -0.00606 -41.27749 898.14056 -192.73291 0.00374 0.00000 0.00000 0.00000 + C 4.58186 3.87520 10.52643 -0.03482 -0.02965 0.00105 -413.37859 -759.69173 115.93764 -0.00775 0.00000 0.00000 0.00000 + C 1.77840 -0.19764 -0.47877 0.05813 0.03464 -0.00292 -515.44228 127.19665 419.12779 -0.01614 0.00000 0.00000 0.00000 + C 4.67212 -0.14586 -0.70650 -0.01309 -0.00742 0.00593 -66.60046 978.02207 -235.73585 -0.01753 0.00000 0.00000 0.00000 + C 2.56725 1.11432 -0.51968 -0.05372 -0.08026 -0.01478 9.50086 -36.13850 133.92770 0.01178 0.00000 0.00000 0.00000 + C 3.93449 1.05685 -0.63452 0.04443 0.03546 -0.01107 -168.14985 399.80555 111.98250 0.00785 0.00000 0.00000 0.00000 + C 6.69975 0.15596 10.64646 0.00378 -0.02647 -0.01488 67.29154 686.63061 692.24116 -0.01168 0.00000 0.00000 0.00000 + C 1.03697 0.15473 10.27385 -0.00390 0.02409 0.02078 -318.26710 -245.80563 -829.51590 0.00114 0.00000 0.00000 0.00000 + C 7.40785 1.37322 10.62482 0.02960 -0.00343 0.00452 1146.76483 949.18264 972.38033 0.01350 0.00000 0.00000 0.00000 + C 0.35655 1.39533 10.50215 -0.04326 -0.00654 -0.02321 124.77491 136.17724 -672.76759 -0.02330 0.00000 0.00000 0.00000 + C 1.83655 2.27486 -0.57297 -0.02917 0.03236 0.02461 -573.15712 390.72706 -133.17970 0.00043 0.00000 0.00000 0.00000 + C 4.65437 2.34439 -0.68391 -0.00604 -0.04177 0.01003 129.79444 -25.27370 280.02247 0.00504 0.00000 0.00000 0.00000 + C 2.53246 3.50768 -0.69887 -0.03538 0.01959 0.01351 237.58892 34.56470 -451.63575 0.00336 0.00000 0.00000 0.00000 + C 3.93256 3.53771 -0.81811 0.02370 0.01717 0.01923 -974.96195 -139.46362 -871.54688 0.00484 0.00000 0.00000 0.00000 + C 6.70913 2.59385 10.73850 0.00169 0.01732 -0.03730 199.84446 15.26034 -429.12239 -0.00181 0.00000 0.00000 0.00000 + C 1.00931 2.65166 10.35193 0.03167 -0.04751 0.01700 282.51819 53.51449 108.88680 0.01819 0.00000 0.00000 0.00000 + C 7.44530 3.80957 10.54851 -0.02301 0.03188 0.00775 505.16148 -406.73479 -230.51123 -0.01580 0.00000 0.00000 0.00000 + C 0.34148 3.85558 10.30704 -0.04044 0.00511 0.02019 -99.60941 -827.51677 229.98874 0.01183 0.00000 0.00000 0.00000 +32 +time= 699.000 (fs) Energy= -186.51917 (Hartree) Temperature= 344.661 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09418 -0.14216 -0.52583 -0.03568 -0.03060 0.00632 -187.88739 -586.62599 -143.46483 0.02066 0.00000 0.00000 0.00000 + C 0.40970 -0.14835 -0.24337 -0.03412 -0.02243 -0.02390 -220.59709 -363.99066 57.33164 -0.00508 0.00000 0.00000 0.00000 + C 6.76955 1.01836 -0.33006 0.00997 0.09205 -0.01006 -185.40187 498.13751 -448.59052 -0.00639 0.00000 0.00000 0.00000 + C -0.32210 1.09730 -0.31918 -0.00368 -0.04523 0.02344 -23.17128 -926.88895 543.13741 0.00977 0.00000 0.00000 0.00000 + C 2.45116 0.13684 10.32861 0.00143 0.03240 0.00552 454.87310 83.83139 772.76064 0.01009 0.00000 0.00000 0.00000 + C 5.24917 0.16892 10.57706 0.04946 -0.00442 0.00480 292.73873 -302.35181 -501.93228 0.00901 0.00000 0.00000 0.00000 + C 3.18325 1.37925 10.44933 -0.03243 0.00551 -0.00616 1173.93085 261.64289 -630.21138 -0.01591 0.00000 0.00000 0.00000 + C 4.59314 1.40377 10.51640 -0.02240 -0.00488 0.00657 -605.63055 -467.56025 601.62870 0.01843 0.00000 0.00000 0.00000 + C 6.04186 2.32361 -0.41591 0.01939 -0.02296 -0.01268 239.10070 -143.37985 148.56772 -0.01696 0.00000 0.00000 0.00000 + C 0.38062 2.29079 -0.29992 0.02391 0.01507 -0.02008 -135.03731 248.60196 -563.33734 -0.00349 0.00000 0.00000 0.00000 + C 6.76473 3.54993 -0.36534 0.00733 -0.02883 -0.00366 -384.34173 590.66159 239.59505 0.00730 0.00000 0.00000 0.00000 + C -0.34177 3.50149 -0.25668 0.02024 0.03788 -0.00214 -216.13532 -1232.99231 83.16297 -0.00448 0.00000 0.00000 0.00000 + C 2.43156 2.60429 10.46019 0.01712 0.00934 -0.01931 -112.24820 560.10276 -211.11531 -0.00754 0.00000 0.00000 0.00000 + C 5.28070 2.61933 10.58054 0.01522 0.01910 0.01508 584.22109 -197.44066 866.24066 -0.00641 0.00000 0.00000 0.00000 + C 3.12563 3.85563 10.44380 0.03405 -0.03030 -0.00411 105.29123 790.08714 -211.82925 0.00843 0.00000 0.00000 0.00000 + C 4.57643 3.86662 10.52760 -0.02347 -0.02078 0.00111 -543.19389 -858.35817 116.84560 -0.00850 0.00000 0.00000 0.00000 + C 1.77576 -0.19499 -0.47482 0.06082 0.03218 -0.00487 -263.58458 264.62046 395.00463 -0.01534 0.00000 0.00000 0.00000 + C 4.67094 -0.13667 -0.70855 -0.01528 -0.01859 0.00499 -117.98621 919.31645 -204.73806 -0.01841 0.00000 0.00000 0.00000 + C 2.56515 1.11070 -0.51898 -0.05737 -0.07057 -0.01463 -209.62031 -362.08981 69.81002 0.00839 0.00000 0.00000 0.00000 + C 3.93467 1.06218 -0.63388 0.04198 0.03300 -0.01076 17.79640 532.63296 63.59447 0.01124 0.00000 0.00000 0.00000 + C 6.70056 0.16155 10.65257 0.00923 -0.02812 -0.01672 80.75212 558.78971 611.44700 -0.01675 0.00000 0.00000 0.00000 + C 1.03372 0.15333 10.26664 0.00070 0.02213 0.02322 -324.87447 -140.47887 -720.71004 -0.00565 0.00000 0.00000 0.00000 + C 7.42019 1.38229 10.63444 0.01846 -0.01274 0.00128 1233.96990 907.55306 962.46271 0.01378 0.00000 0.00000 0.00000 + C 0.35599 1.39638 10.49468 -0.03790 -0.00855 -0.02088 -55.10512 105.57193 -747.74486 -0.01984 0.00000 0.00000 0.00000 + C 1.82980 2.27998 -0.57326 -0.02141 0.02450 0.02350 -675.31865 511.19858 -29.04764 -0.00091 0.00000 0.00000 0.00000 + C 4.65539 2.34244 -0.68078 -0.00912 -0.03503 0.00818 101.42206 -194.71857 312.71070 0.00494 0.00000 0.00000 0.00000 + C 2.53333 3.50881 -0.70270 -0.04304 0.01986 0.01493 86.55011 113.39446 -383.43045 0.00687 0.00000 0.00000 0.00000 + C 3.92406 3.53706 -0.82578 0.03626 0.01971 0.02150 -850.00390 -65.43106 -767.80500 0.00188 0.00000 0.00000 0.00000 + C 6.71114 2.59471 10.73282 0.00371 0.01897 -0.03343 200.90868 85.39275 -568.59789 0.00196 0.00000 0.00000 0.00000 + C 1.01334 2.65025 10.35368 0.03025 -0.04784 0.01560 403.33929 -141.62601 174.96535 0.01989 0.00000 0.00000 0.00000 + C 7.44926 3.80692 10.54659 -0.02903 0.03685 0.00912 396.69392 -265.01174 -192.24074 -0.01477 0.00000 0.00000 0.00000 + C 0.33887 3.84775 10.31010 -0.03472 0.01326 0.01817 -261.45031 -782.59087 305.53030 0.01378 0.00000 0.00000 0.00000 +32 +time= 700.000 (fs) Energy= -186.52498 (Hartree) Temperature= 380.693 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.09083 -0.14929 -0.52700 -0.03282 -0.01216 0.00725 -335.37244 -713.13907 -117.33996 0.01900 0.00000 0.00000 0.00000 + C 0.40608 -0.15291 -0.24378 -0.03142 -0.02438 -0.02253 -361.66302 -456.72691 -41.49514 -0.00507 0.00000 0.00000 0.00000 + C 6.76811 1.02714 -0.33497 0.00885 0.07483 -0.00902 -144.14236 878.70748 -490.18106 -0.00757 0.00000 0.00000 0.00000 + C -0.32248 1.08616 -0.31278 -0.00323 -0.03243 0.02047 -38.38503 -1113.87182 640.04447 0.00741 0.00000 0.00000 0.00000 + C 2.45577 0.13902 10.33657 -0.00521 0.03651 0.00108 460.81063 217.80727 795.60034 0.00871 0.00000 0.00000 0.00000 + C 5.25414 0.16572 10.57224 0.04169 -0.00662 0.00696 497.26046 -320.63865 -482.08130 0.00656 0.00000 0.00000 0.00000 + C 3.19365 1.38210 10.44278 -0.04785 0.00649 -0.00361 1039.87246 284.43604 -655.65652 -0.01386 0.00000 0.00000 0.00000 + C 4.58616 1.39890 10.52269 -0.00338 -0.00085 0.00575 -698.23705 -487.71542 628.78851 0.02139 0.00000 0.00000 0.00000 + C 6.04506 2.32123 -0.41495 0.01523 -0.01821 -0.01355 319.27738 -238.29762 96.12971 -0.01539 0.00000 0.00000 0.00000 + C 0.38026 2.29390 -0.30638 0.02069 0.00141 -0.01732 -36.15110 310.91733 -646.35554 -0.00089 0.00000 0.00000 0.00000 + C 6.76119 3.55464 -0.36309 0.01082 -0.03843 -0.00338 -354.03333 471.45254 224.47544 0.00831 0.00000 0.00000 0.00000 + C -0.34310 3.49073 -0.25594 0.01665 0.04945 -0.00285 -132.44120 -1076.38113 74.33403 -0.00362 0.00000 0.00000 0.00000 + C 2.43115 2.61028 10.45728 0.02288 0.00537 -0.01913 -41.45109 598.74238 -290.94516 -0.01064 0.00000 0.00000 0.00000 + C 5.28718 2.61815 10.58982 0.00503 0.01351 0.01192 647.16428 -118.45918 928.60247 -0.00906 0.00000 0.00000 0.00000 + C 3.12809 3.86228 10.44151 0.03023 -0.03780 -0.00241 246.08652 664.83359 -228.81254 0.01270 0.00000 0.00000 0.00000 + C 4.57003 3.85717 10.52881 -0.00982 -0.01087 0.00126 -640.22417 -944.27677 121.42467 -0.00865 0.00000 0.00000 0.00000 + C 1.77564 -0.19101 -0.47107 0.05907 0.02858 -0.00642 -12.12201 397.67639 374.86391 -0.01402 0.00000 0.00000 0.00000 + C 4.66913 -0.12824 -0.71039 -0.01616 -0.02839 0.00418 -181.13429 842.47053 -184.09745 -0.01766 0.00000 0.00000 0.00000 + C 2.56068 1.10416 -0.51889 -0.05672 -0.05740 -0.01467 -446.79725 -653.87235 9.33802 0.00424 0.00000 0.00000 0.00000 + C 3.93659 1.06887 -0.63369 0.03508 0.02838 -0.01011 191.36985 669.09721 19.12140 0.01395 0.00000 0.00000 0.00000 + C 6.70175 0.16597 10.65800 0.01439 -0.02809 -0.01815 118.92359 442.51946 542.33853 -0.02078 0.00000 0.00000 0.00000 + C 1.03050 0.15284 10.26039 0.00458 0.01861 0.02542 -321.97614 -48.98446 -624.70119 -0.01187 0.00000 0.00000 0.00000 + C 7.43329 1.39084 10.64412 0.00558 -0.02069 -0.00202 1310.31222 854.88794 967.78109 0.01310 0.00000 0.00000 0.00000 + C 0.35388 1.39708 10.48633 -0.03035 -0.01025 -0.01832 -211.78385 70.23427 -834.07568 -0.01511 0.00000 0.00000 0.00000 + C 1.82216 2.28610 -0.57258 -0.01312 0.01516 0.02206 -763.82425 612.50697 68.14300 -0.00191 0.00000 0.00000 0.00000 + C 4.65603 2.33905 -0.67731 -0.01113 -0.02636 0.00624 63.72586 -339.53717 346.53063 0.00472 0.00000 0.00000 0.00000 + C 2.53242 3.51077 -0.70592 -0.04704 0.01960 0.01607 -91.38457 195.53095 -321.67380 0.01018 0.00000 0.00000 0.00000 + C 3.91706 3.53722 -0.83257 0.04550 0.02040 0.02369 -700.07975 16.06063 -678.92431 -0.00169 0.00000 0.00000 0.00000 + C 6.71330 2.59635 10.72575 0.00601 0.01941 -0.02916 216.27697 163.83551 -706.80381 0.00517 0.00000 0.00000 0.00000 + C 1.01863 2.64685 10.35607 0.02611 -0.04453 0.01384 528.43429 -339.41826 239.48058 0.02047 0.00000 0.00000 0.00000 + C 7.45203 3.80579 10.54505 -0.03390 0.04006 0.01014 276.68691 -112.65285 -154.52438 -0.01258 0.00000 0.00000 0.00000 + C 0.33482 3.84048 10.31390 -0.02632 0.01965 0.01612 -404.99854 -727.74484 380.67103 0.01445 0.00000 0.00000 0.00000 +32 +time= 701.000 (fs) Energy= -186.53049 (Hartree) Temperature= 418.968 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.08612 -0.15692 -0.52788 -0.02815 0.00695 0.00829 -471.07040 -763.41937 -87.32914 0.01623 0.00000 0.00000 0.00000 + C 0.40117 -0.15849 -0.24513 -0.02600 -0.02516 -0.02109 -491.53992 -557.53721 -134.61687 -0.00512 0.00000 0.00000 0.00000 + C 6.76703 1.03903 -0.34024 0.00711 0.05291 -0.00794 -107.53824 1188.11923 -527.43865 -0.00852 0.00000 0.00000 0.00000 + C -0.32300 1.07368 -0.30553 -0.00267 -0.01767 0.01685 -51.71881 -1247.93467 724.69234 0.00512 0.00000 0.00000 0.00000 + C 2.46016 0.14271 10.34457 -0.01098 0.03764 -0.00316 439.28268 368.75339 800.07376 0.00635 0.00000 0.00000 0.00000 + C 5.26084 0.16224 10.56770 0.03183 -0.00811 0.00898 669.62668 -348.00198 -453.27037 0.00357 0.00000 0.00000 0.00000 + C 3.20207 1.38521 10.43607 -0.06099 0.00704 -0.00108 842.04189 311.26725 -670.55268 -0.01100 0.00000 0.00000 0.00000 + C 4.57904 1.39398 10.52922 0.01640 0.00252 0.00512 -712.22118 -491.23160 652.59344 0.02338 0.00000 0.00000 0.00000 + C 6.04888 2.31809 -0.41455 0.01030 -0.01232 -0.01436 382.25305 -313.59694 40.12267 -0.01287 0.00000 0.00000 0.00000 + C 0.38076 2.29707 -0.31356 0.01654 -0.01208 -0.01400 49.41204 316.75094 -717.93164 0.00153 0.00000 0.00000 0.00000 + C 6.75810 3.55777 -0.36099 0.01374 -0.04554 -0.00312 -309.26976 312.57092 210.53215 0.00907 0.00000 0.00000 0.00000 + C -0.34373 3.48201 -0.25531 0.01252 0.05837 -0.00370 -63.57522 -871.93948 62.58599 -0.00240 0.00000 0.00000 0.00000 + C 2.43168 2.61649 10.45358 0.02743 0.00112 -0.01870 53.14269 620.95875 -370.00444 -0.01261 0.00000 0.00000 0.00000 + C 5.29386 2.61752 10.59960 -0.00540 0.00723 0.00860 667.96280 -62.58602 977.90039 -0.01120 0.00000 0.00000 0.00000 + C 3.13180 3.86736 10.43913 0.02441 -0.04184 -0.00102 371.10193 508.53697 -238.74824 0.01622 0.00000 0.00000 0.00000 + C 4.56322 3.84728 10.53008 0.00517 -0.00076 0.00147 -680.80366 -989.22470 126.64891 -0.00815 0.00000 0.00000 0.00000 + C 1.77796 -0.18585 -0.46759 0.05284 0.02360 -0.00749 232.11167 515.85350 348.35676 -0.01211 0.00000 0.00000 0.00000 + C 4.66665 -0.12099 -0.71205 -0.01592 -0.03635 0.00355 -247.92771 725.09801 -166.78285 -0.01553 0.00000 0.00000 0.00000 + C 2.55387 1.09525 -0.51940 -0.05153 -0.04140 -0.01482 -681.29606 -891.18313 -51.28490 -0.00020 0.00000 0.00000 0.00000 + C 3.93995 1.07673 -0.63392 0.02435 0.02142 -0.00929 336.43000 786.45158 -22.67006 0.01582 0.00000 0.00000 0.00000 + C 6.70353 0.16924 10.66267 0.01880 -0.02675 -0.01909 178.42450 326.39870 467.33746 -0.02366 0.00000 0.00000 0.00000 + C 1.02747 0.15312 10.25520 0.00775 0.01403 0.02736 -303.04464 27.96392 -519.59552 -0.01715 0.00000 0.00000 0.00000 + C 7.44663 1.39853 10.65371 -0.00848 -0.02675 -0.00536 1333.38338 769.35034 959.47371 0.01162 0.00000 0.00000 0.00000 + C 0.35050 1.39736 10.47724 -0.02093 -0.01163 -0.01560 -337.26689 27.86929 -909.80207 -0.00936 0.00000 0.00000 0.00000 + C 1.81398 2.29285 -0.57098 -0.00492 0.00525 0.02024 -818.07611 675.20120 159.35616 -0.00250 0.00000 0.00000 0.00000 + C 4.65620 2.33456 -0.67359 -0.01176 -0.01617 0.00425 17.73724 -448.52202 372.34535 0.00444 0.00000 0.00000 0.00000 + C 2.52956 3.51353 -0.70847 -0.04670 0.01873 0.01682 -285.87497 276.58979 -255.18898 0.01278 0.00000 0.00000 0.00000 + C 3.91194 3.53822 -0.83838 0.05053 0.01955 0.02582 -511.95181 100.39347 -580.93711 -0.00572 0.00000 0.00000 0.00000 + C 6.71571 2.59879 10.71747 0.00816 0.01851 -0.02455 241.13004 244.10621 -827.35630 0.00758 0.00000 0.00000 0.00000 + C 1.02499 2.64162 10.35904 0.01943 -0.03779 0.01173 636.38524 -523.52830 296.72677 0.01989 0.00000 0.00000 0.00000 + C 7.45339 3.80632 10.54392 -0.03717 0.04159 0.01074 136.54738 52.97632 -112.57801 -0.00937 0.00000 0.00000 0.00000 + C 0.32968 3.83401 10.31838 -0.01577 0.02388 0.01406 -513.79785 -646.50437 447.34196 0.01389 0.00000 0.00000 0.00000 +32 +time= 702.000 (fs) Energy= -186.53456 (Hartree) Temperature= 451.254 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.08024 -0.16427 -0.52841 -0.02216 0.02426 0.00927 -587.43993 -734.68591 -52.99866 0.01259 0.00000 0.00000 0.00000 + C 0.39518 -0.16510 -0.24735 -0.01847 -0.02445 -0.01947 -599.01195 -661.55719 -221.75628 -0.00523 0.00000 0.00000 0.00000 + C 6.76625 1.05309 -0.34584 0.00561 0.02809 -0.00660 -78.13320 1406.87159 -560.19322 -0.00889 0.00000 0.00000 0.00000 + C -0.32363 1.06047 -0.29759 -0.00230 -0.00213 0.01269 -62.76158 -1321.00052 794.42749 0.00290 0.00000 0.00000 0.00000 + C 2.46410 0.14795 10.35244 -0.01554 0.03541 -0.00712 393.89678 524.35830 787.07118 0.00323 0.00000 0.00000 0.00000 + C 5.26885 0.15842 10.56354 0.02079 -0.00862 0.01087 801.24282 -381.52044 -416.09207 0.00028 0.00000 0.00000 0.00000 + C 3.20796 1.38861 10.42932 -0.07027 0.00720 0.00138 589.88154 340.35131 -674.93940 -0.00763 0.00000 0.00000 0.00000 + C 4.57259 1.38918 10.53595 0.03473 0.00494 0.00454 -644.39140 -480.82580 673.81248 0.02418 0.00000 0.00000 0.00000 + C 6.05313 2.31445 -0.41474 0.00466 -0.00543 -0.01503 424.85237 -364.53952 -19.17078 -0.00953 0.00000 0.00000 0.00000 + C 0.38193 2.29974 -0.32132 0.01148 -0.02396 -0.01014 117.79628 266.82087 -775.74871 0.00363 0.00000 0.00000 0.00000 + C 6.75558 3.55901 -0.35901 0.01567 -0.04923 -0.00302 -252.46334 124.28282 197.68159 0.00933 0.00000 0.00000 0.00000 + C -0.34385 3.47570 -0.25484 0.00844 0.06382 -0.00465 -11.81121 -630.59636 47.34437 -0.00103 0.00000 0.00000 0.00000 + C 2.43335 2.62275 10.44911 0.03037 -0.00332 -0.01801 166.56012 625.59603 -447.24183 -0.01327 0.00000 0.00000 0.00000 + C 5.30031 2.61719 10.60974 -0.01505 0.00089 0.00519 645.66184 -32.71554 1013.51851 -0.01271 0.00000 0.00000 0.00000 + C 3.13652 3.87072 10.43670 0.01692 -0.04193 0.00011 472.03209 335.55598 -242.91503 0.01874 0.00000 0.00000 0.00000 + C 4.55662 3.83736 10.53141 0.02042 0.00877 0.00170 -659.40191 -992.37301 132.79223 -0.00700 0.00000 0.00000 0.00000 + C 1.78247 -0.17972 -0.46441 0.04240 0.01681 -0.00815 450.57115 613.43416 317.44544 -0.00953 0.00000 0.00000 0.00000 + C 4.66351 -0.11525 -0.71357 -0.01474 -0.04198 0.00315 -313.76323 574.79771 -152.03022 -0.01229 0.00000 0.00000 0.00000 + C 2.54493 1.08462 -0.52053 -0.04202 -0.02306 -0.01499 -894.32916 -1062.35716 -112.48779 -0.00443 0.00000 0.00000 0.00000 + C 3.94432 1.08548 -0.63453 0.01087 0.01204 -0.00839 437.12400 875.03061 -61.00808 0.01676 0.00000 0.00000 0.00000 + C 6.70609 0.17140 10.66655 0.02207 -0.02435 -0.01955 256.15560 215.80755 388.45523 -0.02532 0.00000 0.00000 0.00000 + C 1.02476 0.15398 10.25113 0.01016 0.00875 0.02896 -270.97943 85.96228 -406.42344 -0.02126 0.00000 0.00000 0.00000 + C 7.45961 1.40512 10.66309 -0.02294 -0.03071 -0.00861 1298.32980 658.74828 937.38261 0.00946 0.00000 0.00000 0.00000 + C 0.34627 1.39716 10.46749 -0.01016 -0.01257 -0.01278 -423.81601 -20.19984 -974.25012 -0.00289 0.00000 0.00000 0.00000 + C 1.80559 2.29982 -0.56855 0.00275 -0.00444 0.01808 -838.41936 696.92066 243.10043 -0.00267 0.00000 0.00000 0.00000 + C 4.65589 2.32941 -0.66969 -0.01092 -0.00495 0.00228 -30.87020 -515.39910 389.99189 0.00414 0.00000 0.00000 0.00000 + C 2.52477 3.51708 -0.71033 -0.04189 0.01722 0.01712 -478.95720 354.03447 -185.57861 0.01424 0.00000 0.00000 0.00000 + C 3.90891 3.54003 -0.84312 0.05096 0.01746 0.02786 -303.03505 181.20152 -474.13153 -0.01001 0.00000 0.00000 0.00000 + C 6.71846 2.60199 10.70819 0.00978 0.01630 -0.01963 274.86697 320.61393 -928.79031 0.00910 0.00000 0.00000 0.00000 + C 1.03216 2.63482 10.36249 0.01089 -0.02833 0.00937 716.74528 -679.75569 345.29760 0.01821 0.00000 0.00000 0.00000 + C 7.45322 3.80857 10.54324 -0.03845 0.04145 0.01086 -17.14628 224.92245 -68.11500 -0.00533 0.00000 0.00000 0.00000 + C 0.32389 3.82853 10.32343 -0.00401 0.02605 0.01210 -578.98621 -547.78442 505.55005 0.01220 0.00000 0.00000 0.00000 +32 +time= 703.000 (fs) Energy= -186.53641 (Hartree) Temperature= 471.189 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.07345 -0.17061 -0.52855 -0.01520 0.03788 0.01013 -679.04988 -634.37406 -14.59037 0.00833 0.00000 0.00000 0.00000 + C 0.38843 -0.17273 -0.25037 -0.00965 -0.02194 -0.01768 -675.39721 -762.65320 -302.16937 -0.00530 0.00000 0.00000 0.00000 + C 6.76570 1.06832 -0.35172 0.00497 0.00219 -0.00491 -54.94250 1522.99076 -587.40178 -0.00843 0.00000 0.00000 0.00000 + C -0.32435 1.04717 -0.28912 -0.00224 0.01300 0.00811 -72.29203 -1329.80750 846.98238 0.00072 0.00000 0.00000 0.00000 + C 2.46740 0.15466 10.36002 -0.01885 0.02997 -0.01075 329.63565 670.75327 757.72273 -0.00029 0.00000 0.00000 0.00000 + C 5.27772 0.15425 10.55983 0.00954 -0.00808 0.01264 887.21077 -417.17534 -371.08413 -0.00303 0.00000 0.00000 0.00000 + C 3.21096 1.39231 10.42263 -0.07420 0.00700 0.00384 299.33198 370.13831 -669.13496 -0.00411 0.00000 0.00000 0.00000 + C 4.56759 1.38457 10.54288 0.04926 0.00645 0.00383 -500.79141 -460.39748 692.66513 0.02364 0.00000 0.00000 0.00000 + C 6.05757 2.31058 -0.41555 -0.00160 0.00233 -0.01552 444.12118 -387.00413 -81.22420 -0.00554 0.00000 0.00000 0.00000 + C 0.38359 2.30141 -0.32950 0.00551 -0.03314 -0.00579 165.27151 167.74100 -817.59095 0.00529 0.00000 0.00000 0.00000 + C 6.75370 3.55822 -0.35716 0.01628 -0.04890 -0.00320 -187.66807 -79.27938 185.27309 0.00889 0.00000 0.00000 0.00000 + C -0.34362 3.47203 -0.25456 0.00473 0.06501 -0.00569 23.06566 -366.74123 28.21130 0.00035 0.00000 0.00000 0.00000 + C 2.43627 2.62886 10.44389 0.03133 -0.00786 -0.01711 292.10813 611.86763 -521.64422 -0.01259 0.00000 0.00000 0.00000 + C 5.30615 2.61690 10.62009 -0.02310 -0.00509 0.00180 583.41486 -29.03924 1035.05594 -0.01350 0.00000 0.00000 0.00000 + C 3.14194 3.87234 10.43427 0.00851 -0.03819 0.00098 541.98594 162.21463 -242.39265 0.02008 0.00000 0.00000 0.00000 + C 4.55087 3.82780 10.53281 0.03479 0.01728 0.00198 -574.98476 -956.09951 139.91112 -0.00527 0.00000 0.00000 0.00000 + C 1.78873 -0.17289 -0.46157 0.02843 0.00794 -0.00850 625.88658 682.92977 283.81827 -0.00616 0.00000 0.00000 0.00000 + C 4.65976 -0.11123 -0.71496 -0.01284 -0.04496 0.00305 -374.72941 401.21452 -138.91620 -0.00831 0.00000 0.00000 0.00000 + C 2.53425 1.07305 -0.52227 -0.02894 -0.00274 -0.01514 -1068.07363 -1157.71423 -174.36977 -0.00799 0.00000 0.00000 0.00000 + C 3.94914 1.09473 -0.63549 -0.00402 0.00048 -0.00752 482.07395 924.81528 -95.61061 0.01680 0.00000 0.00000 0.00000 + C 6.70957 0.17255 10.66963 0.02381 -0.02108 -0.01951 347.41351 115.13371 307.71506 -0.02576 0.00000 0.00000 0.00000 + C 1.02247 0.15520 10.24827 0.01194 0.00323 0.03018 -228.97493 122.14622 -286.61626 -0.02406 0.00000 0.00000 0.00000 + C 7.47164 1.41044 10.67211 -0.03692 -0.03261 -0.01177 1203.47168 531.79499 901.85107 0.00679 0.00000 0.00000 0.00000 + C 0.34161 1.39644 10.45722 0.00116 -0.01300 -0.00992 -465.84478 -72.16802 -1027.02674 0.00393 0.00000 0.00000 0.00000 + C 1.79732 2.30661 -0.56537 0.00962 -0.01331 0.01558 -827.04458 678.57659 317.91811 -0.00249 0.00000 0.00000 0.00000 + C 4.65513 2.32405 -0.66569 -0.00864 0.00685 0.00038 -76.02271 -535.85037 399.50757 0.00386 0.00000 0.00000 0.00000 + C 2.51825 3.52133 -0.71147 -0.03304 0.01496 0.01696 -652.16493 425.22439 -114.70272 0.01426 0.00000 0.00000 0.00000 + C 3.90799 3.54257 -0.84671 0.04702 0.01440 0.02971 -92.36401 253.39798 -358.87920 -0.01428 0.00000 0.00000 0.00000 + C 6.72161 2.60587 10.69809 0.01048 0.01299 -0.01453 315.29892 388.00832 -1009.89156 0.00969 0.00000 0.00000 0.00000 + C 1.03978 2.62685 10.36633 0.00130 -0.01710 0.00684 761.75908 -796.87625 384.09883 0.01562 0.00000 0.00000 0.00000 + C 7.45146 3.81254 10.54301 -0.03732 0.03960 0.01047 -176.11405 396.29225 -23.14290 -0.00072 0.00000 0.00000 0.00000 + C 0.31793 3.82413 10.32899 0.00793 0.02651 0.01035 -595.59052 -440.05970 555.65797 0.00957 0.00000 0.00000 0.00000 +32 +time= 704.000 (fs) Energy= -186.53575 (Hartree) Temperature= 475.203 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.06603 -0.17539 -0.52828 -0.00754 0.04679 0.01080 -741.90275 -477.74287 27.37595 0.00367 0.00000 0.00000 0.00000 + C 0.38127 -0.18126 -0.25412 -0.00032 -0.01729 -0.01567 -715.31353 -853.36717 -375.19519 -0.00523 0.00000 0.00000 0.00000 + C 6.76536 1.08364 -0.35779 0.00534 -0.02326 -0.00286 -34.40533 1532.03412 -607.61902 -0.00717 0.00000 0.00000 0.00000 + C -0.32517 1.03441 -0.28031 -0.00247 0.02679 0.00328 -81.57559 -1276.06180 880.59502 -0.00149 0.00000 0.00000 0.00000 + C 2.46991 0.16261 10.36715 -0.02096 0.02179 -0.01402 251.70817 794.64791 713.35597 -0.00379 0.00000 0.00000 0.00000 + C 5.28699 0.14974 10.55665 -0.00108 -0.00653 0.01428 926.64210 -450.58956 -318.71790 -0.00612 0.00000 0.00000 0.00000 + C 3.21088 1.39631 10.41610 -0.07177 0.00636 0.00639 -7.44845 399.06922 -653.16889 -0.00079 0.00000 0.00000 0.00000 + C 4.56462 1.38024 10.54997 0.05841 0.00720 0.00280 -297.11292 -433.73816 708.58930 0.02172 0.00000 0.00000 0.00000 + C 6.06194 2.30680 -0.41701 -0.00825 0.01047 -0.01581 437.51741 -377.37999 -145.31069 -0.00110 0.00000 0.00000 0.00000 + C 0.38547 2.30172 -0.33791 -0.00126 -0.03890 -0.00113 188.04454 30.70309 -841.42877 0.00638 0.00000 0.00000 0.00000 + C 6.75250 3.55540 -0.35543 0.01546 -0.04433 -0.00367 -120.36284 -281.47697 172.15447 0.00770 0.00000 0.00000 0.00000 + C -0.34320 3.47105 -0.25451 0.00170 0.06148 -0.00689 42.62963 -97.97266 4.76606 0.00167 0.00000 0.00000 0.00000 + C 2.44048 2.63466 10.43797 0.03003 -0.01226 -0.01599 421.64342 579.37784 -592.28120 -0.01059 0.00000 0.00000 0.00000 + C 5.31102 2.61640 10.63051 -0.02879 -0.01039 -0.00154 487.89984 -50.09044 1042.59314 -0.01354 0.00000 0.00000 0.00000 + C 3.14771 3.87238 10.43189 0.00016 -0.03123 0.00170 577.18301 4.31153 -238.24203 0.02015 0.00000 0.00000 0.00000 + C 4.54656 3.81895 10.53429 0.04716 0.02445 0.00222 -431.17008 -884.67923 148.18554 -0.00311 0.00000 0.00000 0.00000 + C 1.79616 -0.16573 -0.45909 0.01177 -0.00307 -0.00856 743.41269 715.75697 248.77950 -0.00203 0.00000 0.00000 0.00000 + C 4.65549 -0.10908 -0.71623 -0.01043 -0.04505 0.00321 -427.80758 215.31019 -126.21832 -0.00386 0.00000 0.00000 0.00000 + C 2.52237 1.06136 -0.52464 -0.01331 0.01896 -0.01518 -1187.75027 -1169.04777 -236.87845 -0.01054 0.00000 0.00000 0.00000 + C 3.95380 1.10400 -0.63675 -0.01886 -0.01254 -0.00682 465.45464 926.78256 -126.59269 0.01594 0.00000 0.00000 0.00000 + C 6.71403 0.17283 10.67190 0.02372 -0.01697 -0.01901 445.83560 27.98799 227.16281 -0.02499 0.00000 0.00000 0.00000 + C 1.02067 0.15655 10.24665 0.01315 -0.00225 0.03097 -179.61223 135.48124 -161.73117 -0.02549 0.00000 0.00000 0.00000 + C 7.48215 1.41441 10.68064 -0.04924 -0.03259 -0.01486 1050.83062 396.96357 853.28558 0.00372 0.00000 0.00000 0.00000 + C 0.33700 1.39518 10.44654 0.01209 -0.01287 -0.00695 -461.05706 -125.92815 -1067.94963 0.01068 0.00000 0.00000 0.00000 + C 1.78945 2.31284 -0.56155 0.01556 -0.02090 0.01280 -787.25912 623.53843 382.41111 -0.00206 0.00000 0.00000 0.00000 + C 4.65402 2.31897 -0.66168 -0.00532 0.01851 -0.00142 -111.76443 -507.53774 401.19120 0.00361 0.00000 0.00000 0.00000 + C 2.51036 3.52620 -0.71192 -0.02115 0.01189 0.01640 -788.78185 487.07790 -44.49516 0.01275 0.00000 0.00000 0.00000 + C 3.90901 3.54570 -0.84907 0.03946 0.01058 0.03132 102.05172 312.94189 -235.95450 -0.01825 0.00000 0.00000 0.00000 + C 6.72520 2.61029 10.68739 0.00982 0.00880 -0.00921 358.60236 441.70590 -1069.86781 0.00941 0.00000 0.00000 0.00000 + C 1.04745 2.61817 10.37046 -0.00839 -0.00511 0.00421 767.11012 -867.59668 412.45131 0.01237 0.00000 0.00000 0.00000 + C 7.44816 3.81814 10.54321 -0.03349 0.03599 0.00955 -330.42520 559.99689 20.22651 0.00422 0.00000 0.00000 0.00000 + C 0.31231 3.82083 10.33497 0.01892 0.02566 0.00884 -562.81661 -330.47804 598.52796 0.00616 0.00000 0.00000 0.00000 +32 +time= 705.000 (fs) Energy= -186.53271 (Hartree) Temperature= 462.744 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.05830 -0.17823 -0.52756 0.00054 0.05071 0.01132 -773.07824 -284.32959 72.13959 -0.00119 0.00000 0.00000 0.00000 + C 0.37411 -0.19051 -0.25852 0.00883 -0.01027 -0.01341 -716.63759 -924.86098 -439.86441 -0.00486 0.00000 0.00000 0.00000 + C 6.76523 1.09800 -0.36399 0.00651 -0.04686 -0.00052 -12.35103 1435.82274 -619.35136 -0.00527 0.00000 0.00000 0.00000 + C -0.32608 1.02276 -0.27137 -0.00282 0.03837 -0.00168 -91.79891 -1165.33560 894.26332 -0.00378 0.00000 0.00000 0.00000 + C 2.47156 0.17145 10.37371 -0.02211 0.01157 -0.01689 165.04948 884.73080 655.48246 -0.00688 0.00000 0.00000 0.00000 + C 5.29621 0.14497 10.55405 -0.01037 -0.00422 0.01582 922.14422 -477.60560 -259.57826 -0.00885 0.00000 0.00000 0.00000 + C 3.20784 1.40056 10.40983 -0.06294 0.00524 0.00909 -304.20526 425.33691 -626.62937 0.00206 0.00000 0.00000 0.00000 + C 4.56406 1.37620 10.55717 0.06132 0.00735 0.00129 -55.64583 -404.00114 720.29141 0.01854 0.00000 0.00000 0.00000 + C 6.06598 2.30346 -0.41911 -0.01488 0.01833 -0.01583 403.40651 -334.10099 -210.56633 0.00358 0.00000 0.00000 0.00000 + C 0.38730 2.30042 -0.34637 -0.00854 -0.04104 0.00378 182.83117 -130.13904 -845.98279 0.00685 0.00000 0.00000 0.00000 + C 6.75193 3.55076 -0.35386 0.01332 -0.03579 -0.00447 -56.46351 -464.78309 157.07361 0.00586 0.00000 0.00000 0.00000 + C -0.34270 3.47262 -0.25474 -0.00067 0.05320 -0.00820 49.62608 156.20144 -23.59433 0.00292 0.00000 0.00000 0.00000 + C 2.44594 2.63994 10.43139 0.02634 -0.01630 -0.01469 545.77006 528.67329 -658.30367 -0.00744 0.00000 0.00000 0.00000 + C 5.31471 2.61547 10.64088 -0.03160 -0.01477 -0.00479 368.85953 -93.05966 1036.32350 -0.01282 0.00000 0.00000 0.00000 + C 3.15349 3.87113 10.42958 -0.00703 -0.02190 0.00235 577.82169 -124.84689 -231.11871 0.01895 0.00000 0.00000 0.00000 + C 4.54420 3.81112 10.53586 0.05646 0.03017 0.00237 -236.21914 -783.63315 157.48198 -0.00073 0.00000 0.00000 0.00000 + C 1.80408 -0.15870 -0.45695 -0.00641 -0.01582 -0.00839 792.07134 703.02164 213.50364 0.00264 0.00000 0.00000 0.00000 + C 4.65078 -0.10879 -0.71735 -0.00755 -0.04231 0.00367 -470.93272 29.00806 -112.85091 0.00082 0.00000 0.00000 0.00000 + C 2.50994 1.05045 -0.52763 0.00358 0.04113 -0.01509 -1242.81627 -1090.67359 -299.52360 -0.01198 0.00000 0.00000 0.00000 + C 3.95767 1.11275 -0.63830 -0.03234 -0.02592 -0.00633 387.47651 874.90374 -154.69321 0.01428 0.00000 0.00000 0.00000 + C 6.71947 0.17240 10.67339 0.02156 -0.01203 -0.01811 543.91150 -42.18431 148.66311 -0.02304 0.00000 0.00000 0.00000 + C 1.01942 0.15782 10.24631 0.01389 -0.00732 0.03126 -125.24232 126.13665 -33.59149 -0.02556 0.00000 0.00000 0.00000 + C 7.49062 1.41703 10.68856 -0.05882 -0.03097 -0.01802 847.23154 262.20022 791.97134 0.00038 0.00000 0.00000 0.00000 + C 0.33289 1.39339 10.43558 0.02148 -0.01211 -0.00380 -411.10070 -179.16245 -1096.56725 0.01690 0.00000 0.00000 0.00000 + C 1.78222 2.31821 -0.55719 0.02050 -0.02688 0.00982 -722.94596 537.11483 435.42267 -0.00146 0.00000 0.00000 0.00000 + C 4.65268 2.31466 -0.65773 -0.00151 0.02912 -0.00308 -133.79304 -431.02144 395.43154 0.00333 0.00000 0.00000 0.00000 + C 2.50160 3.53156 -0.71168 -0.00747 0.00794 0.01555 -876.25159 536.22919 23.41785 0.00988 0.00000 0.00000 0.00000 + C 3.91166 3.54926 -0.85014 0.02928 0.00614 0.03252 265.19194 356.65576 -106.34659 -0.02162 0.00000 0.00000 0.00000 + C 6.72919 2.61507 10.67631 0.00767 0.00405 -0.00381 399.20369 478.08435 -1107.85252 0.00839 0.00000 0.00000 0.00000 + C 1.05477 2.60929 10.37476 -0.01728 0.00676 0.00163 732.38964 -888.74873 429.95010 0.00871 0.00000 0.00000 0.00000 + C 7.44347 3.82522 10.54381 -0.02681 0.03054 0.00812 -468.91565 708.76146 59.81013 0.00920 0.00000 0.00000 0.00000 + C 0.30746 3.81858 10.34133 0.02809 0.02396 0.00765 -484.58715 -224.39482 635.18856 0.00220 0.00000 0.00000 0.00000 +32 +time= 706.000 (fs) Energy= -186.52787 (Hartree) Temperature= 436.201 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.05059 -0.17898 -0.52637 0.00872 0.05015 0.01168 -770.89048 -74.67173 119.05589 -0.00603 0.00000 0.00000 0.00000 + C 0.36730 -0.20019 -0.26347 0.01730 -0.00094 -0.01096 -680.16315 -967.34017 -495.17850 -0.00412 0.00000 0.00000 0.00000 + C 6.76538 1.11042 -0.37020 0.00780 -0.06719 0.00194 14.51887 1242.08647 -621.39908 -0.00306 0.00000 0.00000 0.00000 + C -0.32712 1.01269 -0.26249 -0.00311 0.04722 -0.00662 -103.48794 -1006.70990 887.41464 -0.00613 0.00000 0.00000 0.00000 + C 2.47230 0.18078 10.37956 -0.02245 0.00022 -0.01933 73.60910 932.55514 585.75966 -0.00925 0.00000 0.00000 0.00000 + C 5.30500 0.14002 10.55211 -0.01785 -0.00131 0.01723 879.24632 -495.06913 -194.05848 -0.01117 0.00000 0.00000 0.00000 + C 3.20220 1.40503 10.40394 -0.04855 0.00351 0.01195 -564.46179 447.00883 -588.92975 0.00428 0.00000 0.00000 0.00000 + C 4.56604 1.37246 10.56443 0.05829 0.00709 -0.00075 197.84187 -373.63572 725.71800 0.01436 0.00000 0.00000 0.00000 + C 6.06940 2.30088 -0.42187 -0.02092 0.02497 -0.01555 341.86044 -258.33287 -275.89875 0.00825 0.00000 0.00000 0.00000 + C 0.38877 2.29742 -0.35467 -0.01584 -0.03977 0.00867 147.47517 -299.81107 -830.22975 0.00671 0.00000 0.00000 0.00000 + C 6.75192 3.54463 -0.35248 0.01015 -0.02406 -0.00547 -1.41216 -612.75337 138.71285 0.00364 0.00000 0.00000 0.00000 + C -0.34223 3.47638 -0.25532 -0.00256 0.04058 -0.00960 46.82460 376.15645 -57.40127 0.00409 0.00000 0.00000 0.00000 + C 2.45249 2.64456 10.42420 0.02030 -0.01965 -0.01324 654.63117 461.27031 -718.93510 -0.00336 0.00000 0.00000 0.00000 + C 5.31710 2.61393 10.65104 -0.03143 -0.01802 -0.00794 238.18345 -154.13076 1016.63220 -0.01141 0.00000 0.00000 0.00000 + C 3.15898 3.86898 10.42737 -0.01218 -0.01122 0.00297 548.71361 -215.40642 -221.29169 0.01660 0.00000 0.00000 0.00000 + C 4.54417 3.80453 10.53754 0.06185 0.03449 0.00242 -2.80054 -658.88613 167.41117 0.00161 0.00000 0.00000 0.00000 + C 1.81174 -0.15233 -0.45516 -0.02467 -0.02914 -0.00806 765.55818 637.60537 178.91281 0.00752 0.00000 0.00000 0.00000 + C 4.64576 -0.11025 -0.71833 -0.00433 -0.03688 0.00439 -502.16560 -145.92203 -97.55212 0.00555 0.00000 0.00000 0.00000 + C 2.49766 1.04124 -0.53125 0.02043 0.06224 -0.01481 -1228.05035 -920.63164 -361.80761 -0.01240 0.00000 0.00000 0.00000 + C 3.96021 1.12043 -0.64011 -0.04341 -0.03814 -0.00602 253.75083 767.71390 -180.74275 0.01192 0.00000 0.00000 0.00000 + C 6.72580 0.17149 10.67413 0.01717 -0.00632 -0.01682 633.02808 -91.91501 73.91149 -0.01990 0.00000 0.00000 0.00000 + C 1.01874 0.15877 10.24727 0.01426 -0.01174 0.03107 -67.82232 95.84952 95.78250 -0.02430 0.00000 0.00000 0.00000 + C 7.49666 1.41837 10.69573 -0.06459 -0.02809 -0.02142 604.00862 134.12939 717.59541 -0.00311 0.00000 0.00000 0.00000 + C 0.32966 1.39110 10.42446 0.02829 -0.01071 -0.00028 -322.30857 -229.24967 -1112.17215 0.02213 0.00000 0.00000 0.00000 + C 1.77584 2.32247 -0.55243 0.02439 -0.03106 0.00676 -638.21947 425.97855 476.12102 -0.00073 0.00000 0.00000 0.00000 + C 4.65128 2.31156 -0.65390 0.00217 0.03770 -0.00457 -140.06339 -310.62031 382.81818 0.00291 0.00000 0.00000 0.00000 + C 2.49252 3.53725 -0.71081 0.00658 0.00320 0.01456 -907.17897 569.04694 87.81987 0.00602 0.00000 0.00000 0.00000 + C 3.91552 3.55308 -0.84985 0.01763 0.00118 0.03327 386.23436 382.04584 28.23433 -0.02413 0.00000 0.00000 0.00000 + C 6.73350 2.62002 10.66508 0.00400 -0.00092 0.00166 430.87345 494.81453 -1123.50418 0.00676 0.00000 0.00000 0.00000 + C 1.06138 2.60068 10.37912 -0.02465 0.01777 -0.00093 660.92449 -860.82664 436.78075 0.00492 0.00000 0.00000 0.00000 + C 7.43767 3.83357 10.54474 -0.01737 0.02315 0.00623 -579.79117 835.00790 93.49990 0.01394 0.00000 0.00000 0.00000 + C 0.30377 3.81733 10.34800 0.03474 0.02176 0.00678 -368.46669 -125.35656 666.92050 -0.00210 0.00000 0.00000 0.00000 +32 +time= 707.000 (fs) Energy= -186.52219 (Hartree) Temperature= 400.695 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.04324 -0.17765 -0.52469 0.01655 0.04605 0.01182 -734.86536 132.67870 167.43552 -0.01060 0.00000 0.00000 0.00000 + C 0.36122 -0.20990 -0.26887 0.02480 0.01036 -0.00832 -608.63948 -971.24221 -540.39976 -0.00294 0.00000 0.00000 0.00000 + C 6.76584 1.12007 -0.37633 0.00845 -0.08292 0.00441 46.75495 964.27542 -613.27798 -0.00092 0.00000 0.00000 0.00000 + C -0.32828 1.00458 -0.25389 -0.00313 0.05301 -0.01145 -116.35838 -811.47486 860.13390 -0.00848 0.00000 0.00000 0.00000 + C 2.47211 0.19011 10.38462 -0.02206 -0.01142 -0.02125 -19.24489 933.46614 505.92624 -0.01076 0.00000 0.00000 0.00000 + C 5.31306 0.13501 10.55088 -0.02313 0.00197 0.01848 805.41520 -500.49805 -122.69573 -0.01303 0.00000 0.00000 0.00000 + C 3.19454 1.40964 10.39855 -0.03024 0.00102 0.01483 -765.23223 461.52010 -539.41130 0.00583 0.00000 0.00000 0.00000 + C 4.57043 1.36902 10.57165 0.05036 0.00649 -0.00321 438.82306 -344.33106 722.73292 0.00957 0.00000 0.00000 0.00000 + C 6.07195 2.29933 -0.42527 -0.02573 0.02938 -0.01496 255.35116 -155.10021 -340.08505 0.01262 0.00000 0.00000 0.00000 + C 0.38959 2.29278 -0.36262 -0.02242 -0.03563 0.01340 81.94904 -464.24213 -794.29619 0.00599 0.00000 0.00000 0.00000 + C 6.75232 3.53751 -0.35132 0.00639 -0.01023 -0.00656 40.51676 -712.24662 116.19144 0.00140 0.00000 0.00000 0.00000 + C -0.34187 3.48182 -0.25629 -0.00428 0.02460 -0.01103 36.22407 543.92722 -96.96839 0.00521 0.00000 0.00000 0.00000 + C 2.45987 2.64836 10.41646 0.01228 -0.02196 -0.01162 738.54890 380.02224 -773.57560 0.00135 0.00000 0.00000 0.00000 + C 5.31818 2.61165 10.66088 -0.02837 -0.01993 -0.01098 108.22778 -228.63456 983.92244 -0.00939 0.00000 0.00000 0.00000 + C 3.16396 3.86636 10.42528 -0.01461 -0.00020 0.00365 498.32900 -261.80605 -208.92416 0.01329 0.00000 0.00000 0.00000 + C 4.54670 3.79936 10.53931 0.06287 0.03739 0.00234 252.88645 -516.29845 177.53461 0.00363 0.00000 0.00000 0.00000 + C 1.81837 -0.14716 -0.45371 -0.04133 -0.04116 -0.00773 663.53713 517.12420 145.67555 0.01216 0.00000 0.00000 0.00000 + C 4.64055 -0.11323 -0.71912 -0.00084 -0.02912 0.00531 -520.09840 -298.42573 -79.30911 0.01018 0.00000 0.00000 0.00000 + C 2.48622 1.03461 -0.53548 0.03564 0.08016 -0.01428 -1143.60585 -663.32643 -422.93941 -0.01206 0.00000 0.00000 0.00000 + C 3.96095 1.12653 -0.64216 -0.05126 -0.04780 -0.00584 74.26287 609.99424 -205.53122 0.00892 0.00000 0.00000 0.00000 + C 6.73284 0.17031 10.67417 0.01063 0.00014 -0.01519 703.97781 -118.04481 4.48512 -0.01566 0.00000 0.00000 0.00000 + C 1.01865 0.15925 10.24951 0.01433 -0.01528 0.03041 -8.87654 47.29052 224.34669 -0.02178 0.00000 0.00000 0.00000 + C 7.50003 1.41855 10.70203 -0.06594 -0.02419 -0.02511 336.91869 17.98530 629.15664 -0.00667 0.00000 0.00000 0.00000 + C 0.32761 1.38836 10.41332 0.03183 -0.00868 0.00369 -205.36433 -273.53249 -1113.23857 0.02599 0.00000 0.00000 0.00000 + C 1.77047 2.32545 -0.54739 0.02715 -0.03335 0.00363 -537.38457 297.55815 504.19322 0.00010 0.00000 0.00000 0.00000 + C 4.64997 2.31001 -0.65026 0.00494 0.04320 -0.00591 -131.09950 -154.77009 364.01957 0.00227 0.00000 0.00000 0.00000 + C 2.48372 3.54307 -0.70932 0.01975 -0.00229 0.01356 -879.98593 582.27598 148.12080 0.00168 0.00000 0.00000 0.00000 + C 3.92011 3.55695 -0.84819 0.00560 -0.00414 0.03348 459.10082 386.89983 165.88719 -0.02552 0.00000 0.00000 0.00000 + C 6.73797 2.62493 10.65391 -0.00092 -0.00583 0.00702 447.39688 491.00000 -1116.55514 0.00469 0.00000 0.00000 0.00000 + C 1.06697 2.59280 10.38345 -0.03004 0.02740 -0.00338 558.99297 -787.36474 433.03414 0.00124 0.00000 0.00000 0.00000 + C 7.43115 3.84288 10.54594 -0.00568 0.01388 0.00404 -651.61587 930.71601 119.35958 0.01820 0.00000 0.00000 0.00000 + C 0.30153 3.81698 10.35495 0.03860 0.01922 0.00618 -224.84223 -35.39556 695.05202 -0.00651 0.00000 0.00000 0.00000 +32 +time= 708.000 (fs) Energy= -186.51687 (Hartree) Temperature= 363.497 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03658 -0.17442 -0.52253 0.02355 0.03938 0.01168 -666.45022 323.03884 216.37242 -0.01468 0.00000 0.00000 0.00000 + C 0.35616 -0.21918 -0.27462 0.03111 0.02283 -0.00561 -506.12775 -928.42014 -574.71825 -0.00133 0.00000 0.00000 0.00000 + C 6.76666 1.12628 -0.38228 0.00771 -0.09296 0.00673 81.68187 621.41544 -594.97451 0.00082 0.00000 0.00000 0.00000 + C -0.32957 0.99865 -0.24576 -0.00277 0.05564 -0.01603 -129.30747 -592.31180 812.88214 -0.01066 0.00000 0.00000 0.00000 + C 2.47100 0.19898 10.38880 -0.02084 -0.02251 -0.02261 -110.49666 886.22525 418.12067 -0.01141 0.00000 0.00000 0.00000 + C 5.32016 0.13009 10.55042 -0.02616 0.00546 0.01953 709.74013 -492.35440 -46.19913 -0.01438 0.00000 0.00000 0.00000 + C 3.18564 1.41430 10.39377 -0.01008 -0.00228 0.01754 -890.29433 465.71060 -478.02858 0.00673 0.00000 0.00000 0.00000 + C 4.57690 1.36584 10.57875 0.03898 0.00566 -0.00594 646.99410 -317.50783 709.52697 0.00459 0.00000 0.00000 0.00000 + C 6.07344 2.29899 -0.42929 -0.02868 0.03061 -0.01408 148.95191 -33.66378 -401.87300 0.01639 0.00000 0.00000 0.00000 + C 0.38948 2.28666 -0.37000 -0.02760 -0.02928 0.01772 -10.78973 -611.57592 -738.82210 0.00479 0.00000 0.00000 0.00000 + C 6.75299 3.52996 -0.35042 0.00248 0.00444 -0.00760 66.90124 -754.57836 89.15490 -0.00051 0.00000 0.00000 0.00000 + C -0.34168 3.48827 -0.25771 -0.00603 0.00662 -0.01235 18.50227 645.62786 -142.48172 0.00632 0.00000 0.00000 0.00000 + C 2.46777 2.65125 10.40825 0.00283 -0.02298 -0.00983 789.30700 289.19422 -821.54266 0.00636 0.00000 0.00000 0.00000 + C 5.31809 2.60853 10.67027 -0.02283 -0.02030 -0.01385 -9.08267 -311.03493 938.59528 -0.00691 0.00000 0.00000 0.00000 + C 3.16834 3.86373 10.42334 -0.01429 0.01022 0.00435 437.88963 -262.65835 -193.74525 0.00926 0.00000 0.00000 0.00000 + C 4.55183 3.79575 10.54118 0.05946 0.03884 0.00213 512.80805 -361.72532 187.28497 0.00514 0.00000 0.00000 0.00000 + C 1.82330 -0.14369 -0.45257 -0.05469 -0.04963 -0.00747 492.61340 346.94834 113.79384 0.01594 0.00000 0.00000 0.00000 + C 4.63532 -0.11742 -0.71970 0.00279 -0.01958 0.00635 -523.59873 -418.85204 -57.28853 0.01451 0.00000 0.00000 0.00000 + C 2.47626 1.03129 -0.54030 0.04774 0.09242 -0.01336 -996.27229 -331.93060 -481.91202 -0.01128 0.00000 0.00000 0.00000 + C 3.95957 1.13065 -0.64446 -0.05538 -0.05357 -0.00576 -137.68491 412.36069 -229.60691 0.00543 0.00000 0.00000 0.00000 + C 6.74032 0.16913 10.67359 0.00215 0.00703 -0.01336 747.90838 -117.50251 -58.24194 -0.01048 0.00000 0.00000 0.00000 + C 1.01916 0.15909 10.25302 0.01416 -0.01775 0.02925 50.36159 -15.90027 350.13543 -0.01813 0.00000 0.00000 0.00000 + C 7.50068 1.41773 10.70728 -0.06265 -0.01955 -0.02914 64.27005 -82.04661 525.42412 -0.01015 0.00000 0.00000 0.00000 + C 0.32687 1.38527 10.40235 0.03181 -0.00609 0.00817 -73.78031 -309.43666 -1097.90825 0.02819 0.00000 0.00000 0.00000 + C 1.76621 2.32705 -0.54220 0.02866 -0.03378 0.00062 -425.15804 159.67224 519.28405 0.00104 0.00000 0.00000 0.00000 + C 4.64886 2.31025 -0.64686 0.00622 0.04483 -0.00705 -110.69413 23.82575 339.66016 0.00137 0.00000 0.00000 0.00000 + C 2.47574 3.54880 -0.70728 0.03099 -0.00829 0.01266 -798.37577 572.81077 204.27771 -0.00252 0.00000 0.00000 0.00000 + C 3.92493 3.56065 -0.84515 -0.00592 -0.00964 0.03315 482.21881 369.74596 304.37377 -0.02564 0.00000 0.00000 0.00000 + C 6.74241 2.62960 10.64304 -0.00663 -0.01038 0.01215 443.58004 466.87330 -1087.46376 0.00237 0.00000 0.00000 0.00000 + C 1.07132 2.58606 10.38765 -0.03322 0.03528 -0.00579 434.77285 -674.10124 419.11656 -0.00216 0.00000 0.00000 0.00000 + C 7.42440 3.85276 10.54730 0.00758 0.00286 0.00169 -675.10844 988.09992 136.11943 0.02170 0.00000 0.00000 0.00000 + C 0.30087 3.81742 10.36215 0.03969 0.01648 0.00579 -65.27985 44.05155 720.68419 -0.01073 0.00000 0.00000 0.00000 +32 +time= 709.000 (fs) Energy= -186.51302 (Hartree) Temperature= 332.506 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03089 -0.16956 -0.51988 0.02924 0.03104 0.01120 -569.09480 485.86169 264.69139 -0.01801 0.00000 0.00000 0.00000 + C 0.35238 -0.22752 -0.28060 0.03600 0.03538 -0.00292 -377.53042 -834.03839 -597.87523 0.00066 0.00000 0.00000 0.00000 + C 6.76780 1.12865 -0.38795 0.00512 -0.09640 0.00885 113.52415 237.07451 -567.09985 0.00194 0.00000 0.00000 0.00000 + C -0.33098 0.99503 -0.23830 -0.00211 0.05508 -0.02029 -140.79880 -362.28682 746.64323 -0.01247 0.00000 0.00000 0.00000 + C 2.46904 0.20691 10.39205 -0.01869 -0.03237 -0.02334 -196.68944 793.14662 324.69911 -0.01133 0.00000 0.00000 0.00000 + C 5.32617 0.12539 10.55077 -0.02688 0.00901 0.02037 601.57317 -469.77199 34.58529 -0.01513 0.00000 0.00000 0.00000 + C 3.17632 1.41886 10.38972 0.00992 -0.00650 0.01988 -931.99405 456.28253 -405.46288 0.00705 0.00000 0.00000 0.00000 + C 4.58498 1.36290 10.58560 0.02564 0.00462 -0.00872 808.13107 -294.09574 684.99283 -0.00017 0.00000 0.00000 0.00000 + C 6.07374 2.29992 -0.43389 -0.02936 0.02823 -0.01292 30.36029 92.91093 -460.04240 0.01928 0.00000 0.00000 0.00000 + C 0.38823 2.27934 -0.37666 -0.03070 -0.02132 0.02145 -124.90443 -732.63833 -665.51625 0.00324 0.00000 0.00000 0.00000 + C 6.75376 3.52260 -0.34985 -0.00115 0.01874 -0.00850 77.14873 -736.23145 57.78233 -0.00179 0.00000 0.00000 0.00000 + C -0.34175 3.49500 -0.25965 -0.00784 -0.01171 -0.01349 -6.43152 673.00068 -193.49787 0.00737 0.00000 0.00000 0.00000 + C 2.47578 2.65319 10.39963 -0.00728 -0.02238 -0.00784 800.99756 194.17185 -862.13365 0.01130 0.00000 0.00000 0.00000 + C 5.31705 2.60459 10.67908 -0.01544 -0.01900 -0.01655 -103.49923 -394.97503 881.35532 -0.00413 0.00000 0.00000 0.00000 + C 3.17213 3.86153 10.42158 -0.01153 0.01927 0.00507 378.78791 -220.41839 -175.70369 0.00480 0.00000 0.00000 0.00000 + C 4.55941 3.79373 10.54315 0.05198 0.03882 0.00180 758.63906 -201.15364 196.12983 0.00602 0.00000 0.00000 0.00000 + C 1.82597 -0.14227 -0.45174 -0.06334 -0.05245 -0.00753 266.48846 141.75524 82.96356 0.01831 0.00000 0.00000 0.00000 + C 4.63020 -0.12242 -0.72001 0.00645 -0.00891 0.00748 -512.08829 -499.80764 -30.99494 0.01831 0.00000 0.00000 0.00000 + C 2.46827 1.03179 -0.54567 0.05553 0.09679 -0.01193 -798.90931 50.16699 -537.10657 -0.01030 0.00000 0.00000 0.00000 + C 3.95591 1.13256 -0.64699 -0.05558 -0.05478 -0.00566 -366.68319 190.86844 -253.39779 0.00164 0.00000 0.00000 0.00000 + C 6.74788 0.16825 10.67246 -0.00768 0.01388 -0.01136 756.76307 -88.44013 -113.42019 -0.00464 0.00000 0.00000 0.00000 + C 1.02025 0.15820 10.25773 0.01372 -0.01893 0.02768 108.88856 -89.28960 471.09613 -0.01352 0.00000 0.00000 0.00000 + C 7.49873 1.41610 10.71133 -0.05516 -0.01435 -0.03340 -194.79875 -162.88699 405.00087 -0.01340 0.00000 0.00000 0.00000 + C 0.32745 1.38192 10.39171 0.02850 -0.00308 0.01306 57.72990 -334.61957 -1064.10308 0.02858 0.00000 0.00000 0.00000 + C 1.76315 2.32725 -0.53698 0.02873 -0.03239 -0.00223 -306.66993 20.02371 521.88108 0.00211 0.00000 0.00000 0.00000 + C 4.64801 2.31234 -0.64376 0.00570 0.04222 -0.00804 -84.99948 209.15580 310.55963 0.00019 0.00000 0.00000 0.00000 + C 2.46904 3.55419 -0.70472 0.03970 -0.01452 0.01195 -670.24784 538.52832 256.64864 -0.00606 0.00000 0.00000 0.00000 + C 3.92951 3.56395 -0.84074 -0.01624 -0.01500 0.03229 457.73924 329.90100 441.46840 -0.02441 0.00000 0.00000 0.00000 + C 6.74657 2.63384 10.63266 -0.01258 -0.01431 0.01690 416.15504 423.95526 -1037.17587 -0.00002 0.00000 0.00000 0.00000 + C 1.07429 2.58078 10.39160 -0.03431 0.04107 -0.00810 297.39124 -528.25512 395.22816 -0.00511 0.00000 0.00000 0.00000 + C 7.41797 3.86276 10.54873 0.02137 -0.00939 -0.00067 -643.77669 999.91442 143.13319 0.02419 0.00000 0.00000 0.00000 + C 0.30186 3.81854 10.36960 0.03826 0.01356 0.00553 98.79872 112.19085 744.67129 -0.01447 0.00000 0.00000 0.00000 +32 +time= 710.000 (fs) Energy= -186.51136 (Hartree) Temperature= 314.049 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02641 -0.16342 -0.51677 0.03315 0.02170 0.01036 -448.19469 614.18956 311.00494 -0.02038 0.00000 0.00000 0.00000 + C 0.35009 -0.23440 -0.28670 0.03913 0.04655 -0.00027 -228.68158 -687.75187 -609.93380 0.00287 0.00000 0.00000 0.00000 + C 6.76914 1.12704 -0.39326 0.00074 -0.09314 0.01062 134.70779 -161.47822 -530.49683 0.00240 0.00000 0.00000 0.00000 + C -0.33248 0.99369 -0.23167 -0.00122 0.05162 -0.02410 -149.53450 -134.55074 662.74220 -0.01368 0.00000 0.00000 0.00000 + C 2.46630 0.21350 10.39433 -0.01535 -0.04041 -0.02347 -273.96384 659.30253 228.19390 -0.01068 0.00000 0.00000 0.00000 + C 5.33108 0.12107 10.55195 -0.02555 0.01255 0.02091 490.44110 -432.51009 118.79897 -0.01517 0.00000 0.00000 0.00000 + C 3.16741 1.42316 10.38648 0.02813 -0.01146 0.02173 -890.99972 429.43706 -323.25285 0.00686 0.00000 0.00000 0.00000 + C 4.59412 1.36015 10.59209 0.01161 0.00340 -0.01129 914.15426 -274.99352 648.93882 -0.00442 0.00000 0.00000 0.00000 + C 6.07283 2.30202 -0.43902 -0.02774 0.02243 -0.01149 -91.02162 209.62723 -513.44879 0.02104 0.00000 0.00000 0.00000 + C 0.38571 2.27113 -0.38243 -0.03139 -0.01226 0.02440 -251.84937 -820.79318 -576.82861 0.00153 0.00000 0.00000 0.00000 + C 6.75449 3.51601 -0.34962 -0.00424 0.03154 -0.00921 72.38630 -658.72808 22.63606 -0.00229 0.00000 0.00000 0.00000 + C -0.34214 3.50125 -0.26214 -0.00940 -0.02849 -0.01438 -38.84876 624.60853 -249.28559 0.00821 0.00000 0.00000 0.00000 + C 2.48349 2.65421 10.39068 -0.01713 -0.02003 -0.00568 770.91582 101.65621 -894.54810 0.01585 0.00000 0.00000 0.00000 + C 5.31538 2.59985 10.68721 -0.00697 -0.01593 -0.01904 -167.32310 -473.51377 812.93753 -0.00125 0.00000 0.00000 0.00000 + C 3.17544 3.86012 10.42004 -0.00714 0.02630 0.00574 331.12196 -140.74974 -154.73667 0.00018 0.00000 0.00000 0.00000 + C 4.56915 3.79333 10.54518 0.04122 0.03725 0.00145 973.54577 -40.62338 203.55182 0.00622 0.00000 0.00000 0.00000 + C 1.82601 -0.14302 -0.45122 -0.06653 -0.04867 -0.00808 4.60211 -75.07293 51.82686 0.01894 0.00000 0.00000 0.00000 + C 4.62534 -0.12779 -0.72001 0.00991 0.00210 0.00861 -485.43796 -536.63374 -0.08564 0.02123 0.00000 0.00000 0.00000 + C 2.46258 1.03630 -0.55154 0.05847 0.09207 -0.00988 -569.32677 450.34803 -586.44061 -0.00925 0.00000 0.00000 0.00000 + C 3.94994 1.13220 -0.64976 -0.05200 -0.05150 -0.00544 -596.47715 -35.60356 -276.81112 -0.00219 0.00000 0.00000 0.00000 + C 6.75513 0.16794 10.67085 -0.01809 0.01994 -0.00933 725.02393 -31.06021 -160.37307 0.00153 0.00000 0.00000 0.00000 + C 1.02190 0.15652 10.26358 0.01302 -0.01870 0.02570 165.62329 -167.53006 585.52096 -0.00823 0.00000 0.00000 0.00000 + C 7.49450 1.41388 10.71400 -0.04428 -0.00873 -0.03768 -422.85511 -222.20438 266.89649 -0.01620 0.00000 0.00000 0.00000 + C 0.32920 1.37845 10.38160 0.02264 0.00024 0.01813 175.57200 -347.32703 -1010.11319 0.02717 0.00000 0.00000 0.00000 + C 1.76127 2.32611 -0.53185 0.02731 -0.02918 -0.00487 -187.87093 -113.89412 512.66119 0.00327 0.00000 0.00000 0.00000 + C 4.64740 2.31618 -0.64098 0.00337 0.03560 -0.00892 -61.43522 383.72215 277.29973 -0.00119 0.00000 0.00000 0.00000 + C 2.46398 3.55897 -0.70165 0.04539 -0.02059 0.01152 -506.12545 478.49437 306.05717 -0.00861 0.00000 0.00000 0.00000 + C 3.93342 3.56663 -0.83499 -0.02485 -0.01981 0.03098 390.58064 267.87849 574.97669 -0.02189 0.00000 0.00000 0.00000 + C 6.75021 2.63749 10.62299 -0.01813 -0.01740 0.02114 364.15208 364.79288 -967.31070 -0.00233 0.00000 0.00000 0.00000 + C 1.07585 2.57720 10.39522 -0.03340 0.04462 -0.01032 155.54972 -358.42250 361.72559 -0.00755 0.00000 0.00000 0.00000 + C 7.41241 3.87237 10.55013 0.03454 -0.02203 -0.00283 -555.43063 961.11507 140.36568 0.02547 0.00000 0.00000 0.00000 + C 0.30443 3.82022 10.37727 0.03470 0.01045 0.00530 256.99963 168.26899 767.53097 -0.01745 0.00000 0.00000 0.00000 +32 +time= 711.000 (fs) Energy= -186.51203 (Hartree) Temperature= 310.977 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02330 -0.15638 -0.51324 0.03498 0.01176 0.00911 -311.13966 703.92574 353.77991 -0.02160 0.00000 0.00000 0.00000 + C 0.34943 -0.23935 -0.29281 0.03994 0.05489 0.00223 -66.87242 -495.27943 -611.08834 0.00507 0.00000 0.00000 0.00000 + C 6.77052 1.12157 -0.39812 -0.00494 -0.08363 0.01208 137.78241 -546.57625 -486.63131 0.00233 0.00000 0.00000 0.00000 + C -0.33402 0.99447 -0.22604 -0.00024 0.04546 -0.02736 -154.58360 78.86841 563.05576 -0.01411 0.00000 0.00000 0.00000 + C 2.46292 0.21842 10.39564 -0.01066 -0.04620 -0.02300 -337.43624 492.21913 131.10585 -0.00961 0.00000 0.00000 0.00000 + C 5.33492 0.11726 10.55401 -0.02249 0.01597 0.02116 384.81795 -380.64448 205.19791 -0.01440 0.00000 0.00000 0.00000 + C 3.15966 1.42698 10.38415 0.04332 -0.01696 0.02298 -774.69581 382.06340 -233.43309 0.00621 0.00000 0.00000 0.00000 + C 4.60374 1.35754 10.59811 -0.00223 0.00209 -0.01361 962.15806 -260.92853 602.23557 -0.00793 0.00000 0.00000 0.00000 + C 6.07078 2.30504 -0.44463 -0.02408 0.01404 -0.00988 -205.72018 302.37728 -560.99384 0.02152 0.00000 0.00000 0.00000 + C 0.38190 2.26241 -0.38719 -0.02949 -0.00255 0.02648 -381.60943 -871.49830 -475.97437 -0.00016 0.00000 0.00000 0.00000 + C 6.75503 3.51073 -0.34977 -0.00668 0.04195 -0.00973 54.85279 -528.32480 -15.49229 -0.00201 0.00000 0.00000 0.00000 + C -0.34291 3.50632 -0.26523 -0.01034 -0.04202 -0.01498 -77.69953 506.81771 -308.79341 0.00862 0.00000 0.00000 0.00000 + C 2.49049 2.65440 10.38150 -0.02582 -0.01606 -0.00335 700.10719 18.82941 -918.07522 0.01968 0.00000 0.00000 0.00000 + C 5.31342 2.59446 10.69455 0.00181 -0.01118 -0.02132 -196.11227 -539.39568 734.18783 0.00152 0.00000 0.00000 0.00000 + C 3.17845 3.85980 10.41873 -0.00200 0.03084 0.00627 301.62897 -32.01680 -131.03907 -0.00435 0.00000 0.00000 0.00000 + C 4.58059 3.79446 10.54728 0.02815 0.03402 0.00106 1144.00076 113.38363 209.49671 0.00582 0.00000 0.00000 0.00000 + C 1.82331 -0.14578 -0.45104 -0.06425 -0.03886 -0.00922 -270.46214 -276.30610 18.36285 0.01780 0.00000 0.00000 0.00000 + C 4.62090 -0.13307 -0.71965 0.01293 0.01266 0.00964 -444.46522 -527.93966 35.47075 0.02290 0.00000 0.00000 0.00000 + C 2.45930 1.04461 -0.55781 0.05670 0.07857 -0.00722 -327.56310 830.99735 -627.32566 -0.00801 0.00000 0.00000 0.00000 + C 3.94183 1.12972 -0.65275 -0.04490 -0.04433 -0.00510 -811.46611 -248.55140 -299.34996 -0.00578 0.00000 0.00000 0.00000 + C 6.76164 0.16845 10.66886 -0.02802 0.02418 -0.00741 650.24764 51.37046 -198.97291 0.00763 0.00000 0.00000 0.00000 + C 1.02410 0.15407 10.27050 0.01199 -0.01698 0.02340 219.46542 -244.85802 691.73505 -0.00256 0.00000 0.00000 0.00000 + C 7.48844 1.41130 10.71511 -0.03120 -0.00290 -0.04168 -605.92195 -258.29105 111.06044 -0.01830 0.00000 0.00000 0.00000 + C 0.33190 1.37498 10.37225 0.01516 0.00369 0.02312 269.17843 -346.35016 -935.19285 0.02409 0.00000 0.00000 0.00000 + C 1.76052 2.32376 -0.52693 0.02435 -0.02415 -0.00717 -74.94232 -234.54741 492.48156 0.00443 0.00000 0.00000 0.00000 + C 4.64692 2.32149 -0.63858 -0.00032 0.02574 -0.00961 -47.47956 530.92049 240.40057 -0.00264 0.00000 0.00000 0.00000 + C 2.46079 3.56291 -0.69812 0.04795 -0.02605 0.01137 -318.45902 393.36887 353.63375 -0.01013 0.00000 0.00000 0.00000 + C 3.93630 3.56849 -0.82796 -0.03145 -0.02350 0.02933 287.83868 185.96814 703.02086 -0.01824 0.00000 0.00000 0.00000 + C 6.75310 2.64041 10.61419 -0.02272 -0.01955 0.02484 289.19158 292.83918 -879.93254 -0.00439 0.00000 0.00000 0.00000 + C 1.07602 2.57546 10.39841 -0.03082 0.04578 -0.01241 17.46062 -173.93944 319.02205 -0.00939 0.00000 0.00000 0.00000 + C 7.40829 3.88107 10.55142 0.04591 -0.03392 -0.00465 -412.60127 870.02227 128.63867 0.02536 0.00000 0.00000 0.00000 + C 0.30844 3.82234 10.38517 0.02948 0.00720 0.00502 400.49932 211.47606 789.40876 -0.01939 0.00000 0.00000 0.00000 +32 +time= 712.000 (fs) Energy= -186.51457 (Hartree) Temperature= 322.070 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02163 -0.14886 -0.50932 0.03446 0.00139 0.00747 -166.53200 752.54015 391.39150 -0.02155 0.00000 0.00000 0.00000 + C 0.35041 -0.24204 -0.29883 0.03796 0.05919 0.00455 98.27286 -268.33045 -601.91053 0.00701 0.00000 0.00000 0.00000 + C 6.77170 1.11265 -0.40249 -0.01094 -0.06878 0.01324 117.36548 -892.36376 -436.72671 0.00200 0.00000 0.00000 0.00000 + C -0.33558 0.99714 -0.22154 0.00055 0.03705 -0.02995 -155.58170 266.83293 449.88309 -0.01371 0.00000 0.00000 0.00000 + C 2.45911 0.22143 10.39600 -0.00458 -0.04941 -0.02194 -381.50594 301.18705 35.97826 -0.00820 0.00000 0.00000 0.00000 + C 5.33784 0.11411 10.55693 -0.01810 0.01926 0.02104 291.83416 -314.61383 292.61403 -0.01274 0.00000 0.00000 0.00000 + C 3.15371 1.43010 10.38276 0.05467 -0.02253 0.02363 -595.59154 311.92882 -138.48164 0.00514 0.00000 0.00000 0.00000 + C 4.61327 1.35502 10.60357 -0.01521 0.00089 -0.01553 952.91672 -252.27660 545.91610 -0.01058 0.00000 0.00000 0.00000 + C 6.06772 2.30864 -0.45065 -0.01898 0.00435 -0.00811 -305.29635 360.40772 -601.88172 0.02065 0.00000 0.00000 0.00000 + C 0.37686 2.25359 -0.39085 -0.02527 0.00755 0.02769 -503.52024 -882.03904 -366.53464 -0.00161 0.00000 0.00000 0.00000 + C 6.75531 3.50718 -0.35033 -0.00851 0.04919 -0.01007 27.24523 -354.89652 -55.75374 -0.00109 0.00000 0.00000 0.00000 + C -0.34412 3.50965 -0.26894 -0.01018 -0.05092 -0.01521 -120.46841 333.06972 -370.78577 0.00837 0.00000 0.00000 0.00000 + C 2.49642 2.65392 10.37218 -0.03254 -0.01084 -0.00084 593.36949 -47.56838 -931.97965 0.02249 0.00000 0.00000 0.00000 + C 5.31153 2.58860 10.70101 0.01013 -0.00489 -0.02334 -188.61741 -585.60345 646.00373 0.00396 0.00000 0.00000 0.00000 + C 3.18139 3.86076 10.41767 0.00296 0.03258 0.00660 293.34917 95.50499 -105.15627 -0.00858 0.00000 0.00000 0.00000 + C 4.59319 3.79700 10.54941 0.01389 0.02912 0.00073 1260.38556 254.05689 213.84680 0.00489 0.00000 0.00000 0.00000 + C 1.81795 -0.15015 -0.45123 -0.05713 -0.02496 -0.01093 -536.10585 -436.96989 -19.81589 0.01516 0.00000 0.00000 0.00000 + C 4.61699 -0.13782 -0.71890 0.01516 0.02185 0.01058 -391.01371 -475.60857 75.28743 0.02299 0.00000 0.00000 0.00000 + C 2.45837 1.05616 -0.56438 0.05096 0.05803 -0.00413 -93.13971 1155.85976 -657.24630 -0.00630 0.00000 0.00000 0.00000 + C 3.93186 1.12540 -0.65596 -0.03476 -0.03433 -0.00466 -997.11561 -431.81813 -320.49196 -0.00884 0.00000 0.00000 0.00000 + C 6.76698 0.16996 10.66657 -0.03642 0.02567 -0.00573 534.38645 151.36338 -229.65997 0.01322 0.00000 0.00000 0.00000 + C 1.02679 0.15092 10.27838 0.01054 -0.01375 0.02083 269.04091 -315.04671 788.41780 0.00314 0.00000 0.00000 0.00000 + C 7.48109 1.40860 10.71450 -0.01707 0.00292 -0.04508 -734.90697 -270.29916 -61.32891 -0.01943 0.00000 0.00000 0.00000 + C 0.33521 1.37167 10.36386 0.00708 0.00708 0.02776 331.83663 -331.09478 -839.65817 0.01961 0.00000 0.00000 0.00000 + C 1.76078 2.32042 -0.52230 0.02001 -0.01737 -0.00918 25.72467 -334.38693 462.79089 0.00548 0.00000 0.00000 0.00000 + C 4.64643 2.32786 -0.63657 -0.00479 0.01364 -0.01015 -48.79836 637.35828 200.62641 -0.00397 0.00000 0.00000 0.00000 + C 2.45959 3.56576 -0.69411 0.04733 -0.03042 0.01156 -120.21283 285.66260 400.59355 -0.01083 0.00000 0.00000 0.00000 + C 3.93787 3.56938 -0.81971 -0.03574 -0.02553 0.02739 157.82037 88.78714 824.23893 -0.01374 0.00000 0.00000 0.00000 + C 6.75506 2.64253 10.60642 -0.02590 -0.02070 0.02786 195.26366 211.99371 -777.29892 -0.00604 0.00000 0.00000 0.00000 + C 1.07492 2.57561 10.40108 -0.02686 0.04452 -0.01434 -109.96310 15.33425 267.64865 -0.01060 0.00000 0.00000 0.00000 + C 7.40606 3.88837 10.55251 0.05434 -0.04376 -0.00592 -222.80521 729.76854 109.36317 0.02377 0.00000 0.00000 0.00000 + C 0.31366 3.82475 10.39327 0.02298 0.00382 0.00462 522.36359 241.26026 810.11044 -0.02004 0.00000 0.00000 0.00000 +32 +time= 713.000 (fs) Energy= -186.51816 (Hartree) Temperature= 342.971 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02139 -0.14128 -0.50510 0.03142 -0.00928 0.00551 -24.06935 758.27856 422.21722 -0.02017 0.00000 0.00000 0.00000 + C 0.35296 -0.24227 -0.30466 0.03276 0.05881 0.00667 255.22159 -23.59021 -583.15717 0.00850 0.00000 0.00000 0.00000 + C 6.77242 1.10088 -0.40631 -0.01617 -0.04979 0.01411 72.14056 -1176.70866 -382.03042 0.00169 0.00000 0.00000 0.00000 + C -0.33711 1.00134 -0.21828 0.00092 0.02681 -0.03190 -153.32000 420.03156 325.98046 -0.01253 0.00000 0.00000 0.00000 + C 2.45510 0.22240 10.39546 0.00278 -0.04995 -0.02038 -400.45924 96.90555 -54.78436 -0.00651 0.00000 0.00000 0.00000 + C 5.34001 0.11176 10.56073 -0.01291 0.02230 0.02061 216.99667 -234.96636 379.56156 -0.01014 0.00000 0.00000 0.00000 + C 3.15001 1.43229 10.38236 0.06178 -0.02753 0.02366 -369.57888 218.77406 -40.85631 0.00368 0.00000 0.00000 0.00000 + C 4.62217 1.35253 10.60839 -0.02685 0.00006 -0.01698 890.04020 -248.57093 481.66998 -0.01234 0.00000 0.00000 0.00000 + C 6.06389 2.31243 -0.45701 -0.01309 -0.00527 -0.00624 -383.75852 378.40200 -635.48688 0.01840 0.00000 0.00000 0.00000 + C 0.37078 2.24508 -0.39337 -0.01905 0.01773 0.02798 -608.00287 -850.82032 -252.08994 -0.00264 0.00000 0.00000 0.00000 + C 6.75523 3.50566 -0.35131 -0.00977 0.05276 -0.01028 -7.93388 -151.51576 -97.46387 0.00021 0.00000 0.00000 0.00000 + C -0.34574 3.51087 -0.27327 -0.00866 -0.05434 -0.01515 -162.54607 122.56803 -433.71128 0.00727 0.00000 0.00000 0.00000 + C 2.50101 2.65300 10.36283 -0.03671 -0.00502 0.00181 458.82505 -92.35836 -935.51691 0.02403 0.00000 0.00000 0.00000 + C 5.31006 2.58254 10.70651 0.01725 0.00253 -0.02512 -146.76062 -605.81979 549.45706 0.00588 0.00000 0.00000 0.00000 + C 3.18444 3.86306 10.41689 0.00704 0.03144 0.00667 305.57411 230.19976 -77.92048 -0.01227 0.00000 0.00000 0.00000 + C 4.60637 3.80075 10.55158 -0.00053 0.02270 0.00051 1317.80341 374.45899 216.81639 0.00356 0.00000 0.00000 0.00000 + C 1.81022 -0.15555 -0.45189 -0.04596 -0.00950 -0.01303 -772.32242 -540.16405 -65.05562 0.01153 0.00000 0.00000 0.00000 + C 4.61371 -0.14167 -0.71771 0.01635 0.02896 0.01135 -328.33297 -385.24439 118.96435 0.02129 0.00000 0.00000 0.00000 + C 2.45955 1.07012 -0.57112 0.04224 0.03301 -0.00082 117.54133 1395.80185 -674.37416 -0.00388 0.00000 0.00000 0.00000 + C 3.92045 1.11966 -0.65936 -0.02206 -0.02278 -0.00408 -1140.83252 -573.73152 -339.80108 -0.01115 0.00000 0.00000 0.00000 + C 6.77082 0.17254 10.66403 -0.04229 0.02362 -0.00439 383.80402 257.52580 -253.41645 0.01787 0.00000 0.00000 0.00000 + C 1.02991 0.14720 10.28713 0.00867 -0.00911 0.01804 312.61945 -371.90502 874.47169 0.00852 0.00000 0.00000 0.00000 + C 7.47304 1.40601 10.71202 -0.00303 0.00853 -0.04761 -805.48157 -258.20762 -247.76850 -0.01944 0.00000 0.00000 0.00000 + C 0.33883 1.36865 10.35661 -0.00076 0.01028 0.03182 361.11572 -301.81053 -724.93461 0.01405 0.00000 0.00000 0.00000 + C 1.76186 2.31636 -0.51805 0.01453 -0.00898 -0.01077 108.44491 -406.20785 424.78385 0.00630 0.00000 0.00000 0.00000 + C 4.64575 2.33480 -0.63499 -0.00938 0.00049 -0.01051 -68.61608 693.77695 158.58655 -0.00501 0.00000 0.00000 0.00000 + C 2.46035 3.56736 -0.68963 0.04360 -0.03327 0.01208 75.46962 159.89266 448.35024 -0.01110 0.00000 0.00000 0.00000 + C 3.93797 3.56921 -0.81034 -0.03757 -0.02537 0.02523 10.03988 -16.76949 937.41316 -0.00870 0.00000 0.00000 0.00000 + C 6.75594 2.64380 10.59980 -0.02737 -0.02074 0.03009 88.16981 126.41886 -662.17414 -0.00715 0.00000 0.00000 0.00000 + C 1.07271 2.57760 10.40316 -0.02180 0.04089 -0.01608 -221.01765 199.42068 208.30849 -0.01114 0.00000 0.00000 0.00000 + C 7.40608 3.89386 10.55336 0.05899 -0.05040 -0.00656 1.86744 548.86714 84.81698 0.02067 0.00000 0.00000 0.00000 + C 0.31983 3.82732 10.40156 0.01562 0.00046 0.00407 617.35886 257.06839 829.14421 -0.01927 0.00000 0.00000 0.00000 +32 +time= 714.000 (fs) Energy= -186.52186 (Hartree) Temperature= 367.703 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02245 -0.13408 -0.50065 0.02597 -0.02019 0.00333 105.85573 719.88759 444.96467 -0.01749 0.00000 0.00000 0.00000 + C 0.35687 -0.24008 -0.31022 0.02434 0.05387 0.00851 390.65549 219.56049 -555.62016 0.00947 0.00000 0.00000 0.00000 + C 6.77247 1.08705 -0.40955 -0.01967 -0.02792 0.01476 5.26447 -1382.55828 -323.71862 0.00166 0.00000 0.00000 0.00000 + C -0.33861 1.00665 -0.21634 0.00071 0.01539 -0.03311 -149.51909 530.87336 194.04503 -0.01077 0.00000 0.00000 0.00000 + C 2.45121 0.22131 10.39407 0.01115 -0.04797 -0.01835 -388.96569 -109.63545 -139.07439 -0.00454 0.00000 0.00000 0.00000 + C 5.34165 0.11034 10.56538 -0.00747 0.02490 0.01981 163.63009 -142.77057 464.72121 -0.00663 0.00000 0.00000 0.00000 + C 3.14887 1.43334 10.38292 0.06453 -0.03123 0.02310 -114.12724 104.95893 56.92982 0.00188 0.00000 0.00000 0.00000 + C 4.62996 1.35005 10.61250 -0.03671 -0.00015 -0.01796 779.04309 -248.32611 411.44148 -0.01326 0.00000 0.00000 0.00000 + C 6.05951 2.31599 -0.46362 -0.00706 -0.01360 -0.00433 -437.89690 356.59323 -661.34085 0.01484 0.00000 0.00000 0.00000 + C 0.36392 2.23731 -0.39474 -0.01146 0.02759 0.02743 -686.76161 -777.52371 -136.43356 -0.00313 0.00000 0.00000 0.00000 + C 6.75474 3.50633 -0.35271 -0.01056 0.05241 -0.01039 -48.34183 66.60357 -139.99061 0.00156 0.00000 0.00000 0.00000 + C -0.34773 3.50985 -0.27824 -0.00586 -0.05226 -0.01474 -198.33586 -102.09258 -496.38461 0.00534 0.00000 0.00000 0.00000 + C 2.50408 2.65187 10.35354 -0.03796 0.00060 0.00463 307.03336 -113.12683 -928.07374 0.02413 0.00000 0.00000 0.00000 + C 5.30931 2.57659 10.71096 0.02264 0.01051 -0.02658 -75.44375 -595.36855 445.54662 0.00717 0.00000 0.00000 0.00000 + C 3.18779 3.86666 10.41639 0.00980 0.02757 0.00641 334.66838 360.18456 -50.39782 -0.01521 0.00000 0.00000 0.00000 + C 4.61953 3.80543 10.55377 -0.01426 0.01510 0.00040 1315.61793 468.31590 218.88883 0.00192 0.00000 0.00000 0.00000 + C 1.80060 -0.16135 -0.45308 -0.03165 0.00507 -0.01536 -962.35069 -579.44208 -118.98789 0.00744 0.00000 0.00000 0.00000 + C 4.61110 -0.14433 -0.71605 0.01626 0.03337 0.01193 -260.74563 -265.53007 165.85415 0.01782 0.00000 0.00000 0.00000 + C 2.46247 1.08545 -0.57790 0.03142 0.00618 0.00240 292.20234 1532.28623 -677.80544 -0.00061 0.00000 0.00000 0.00000 + C 3.90813 1.11298 -0.66292 -0.00731 -0.01082 -0.00344 -1232.03672 -667.93267 -356.71070 -0.01253 0.00000 0.00000 0.00000 + C 6.77291 0.17609 10.66132 -0.04488 0.01781 -0.00342 208.95513 355.17881 -271.61516 0.02125 0.00000 0.00000 0.00000 + C 1.03340 0.14311 10.29662 0.00638 -0.00322 0.01510 348.46544 -409.58080 949.00565 0.01323 0.00000 0.00000 0.00000 + C 7.46486 1.40378 10.70757 0.00999 0.01347 -0.04913 -818.02677 -222.94088 -444.67526 -0.01824 0.00000 0.00000 0.00000 + C 0.34241 1.36606 10.35067 -0.00761 0.01308 0.03511 357.99375 -259.30761 -593.41023 0.00777 0.00000 0.00000 0.00000 + C 1.76355 2.31192 -0.51425 0.00834 0.00059 -0.01195 168.50611 -443.35264 380.19527 0.00679 0.00000 0.00000 0.00000 + C 4.64467 2.34176 -0.63384 -0.01342 -0.01265 -0.01064 -107.38927 695.80765 115.10466 -0.00563 0.00000 0.00000 0.00000 + C 2.46290 3.56758 -0.68465 0.03697 -0.03426 0.01289 255.74547 22.34001 498.26862 -0.01129 0.00000 0.00000 0.00000 + C 3.93652 3.56799 -0.79992 -0.03688 -0.02285 0.02291 -145.27787 -121.65978 1041.70110 -0.00347 0.00000 0.00000 0.00000 + C 6.75569 2.64420 10.59442 -0.02687 -0.01977 0.03157 -24.99253 40.64724 -537.79450 -0.00761 0.00000 0.00000 0.00000 + C 1.06960 2.58129 10.40458 -0.01589 0.03510 -0.01756 -311.13233 368.48380 141.77172 -0.01102 0.00000 0.00000 0.00000 + C 7.40853 3.89726 10.55394 0.05932 -0.05306 -0.00656 245.75968 340.46211 57.65060 0.01620 0.00000 0.00000 0.00000 + C 0.32665 3.82991 10.41002 0.00781 -0.00268 0.00338 681.94730 258.96514 845.94409 -0.01705 0.00000 0.00000 0.00000 +32 +time= 715.000 (fs) Energy= -186.52480 (Hartree) Temperature= 390.173 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02458 -0.12771 -0.49606 0.01825 -0.03108 0.00095 213.19964 636.40345 458.69934 -0.01364 0.00000 0.00000 0.00000 + C 0.36178 -0.23565 -0.31542 0.01312 0.04517 0.01001 491.27583 442.28465 -520.45285 0.00997 0.00000 0.00000 0.00000 + C 6.77171 1.07207 -0.41218 -0.02071 -0.00440 0.01514 -76.07337 -1497.99621 -262.73224 0.00201 0.00000 0.00000 0.00000 + C -0.34007 1.01260 -0.21577 -0.00024 0.00350 -0.03363 -146.60343 594.52395 57.13367 -0.00868 0.00000 0.00000 0.00000 + C 2.44778 0.21823 10.39192 0.01996 -0.04362 -0.01595 -342.89176 -307.97228 -214.95855 -0.00230 0.00000 0.00000 0.00000 + C 5.34298 0.10994 10.57084 -0.00239 0.02685 0.01864 132.71548 -39.80395 546.61978 -0.00232 0.00000 0.00000 0.00000 + C 3.15040 1.43309 10.38445 0.06305 -0.03303 0.02191 152.66530 -24.15142 152.43882 -0.00020 0.00000 0.00000 0.00000 + C 4.63623 1.34756 10.61587 -0.04436 0.00055 -0.01843 627.26992 -248.94336 337.15566 -0.01343 0.00000 0.00000 0.00000 + C 6.05484 2.31900 -0.47041 -0.00144 -0.01991 -0.00237 -467.08649 300.34948 -679.27504 0.01018 0.00000 0.00000 0.00000 + C 0.35657 2.23068 -0.39497 -0.00306 0.03675 0.02611 -734.13496 -663.44133 -23.04721 -0.00301 0.00000 0.00000 0.00000 + C 6.75382 3.50916 -0.35454 -0.01092 0.04817 -0.01044 -92.01665 283.30606 -182.95984 0.00268 0.00000 0.00000 0.00000 + C -0.34995 3.50667 -0.28381 -0.00227 -0.04534 -0.01396 -222.55930 -318.16316 -557.35177 0.00269 0.00000 0.00000 0.00000 + C 2.50558 2.65076 10.34446 -0.03629 0.00523 0.00760 150.06997 -110.63758 -908.94353 0.02270 0.00000 0.00000 0.00000 + C 5.30949 2.57107 10.71432 0.02586 0.01842 -0.02767 18.16521 -551.89954 335.64725 0.00775 0.00000 0.00000 0.00000 + C 3.19154 3.87140 10.41615 0.01109 0.02122 0.00584 375.19217 474.16186 -23.89653 -0.01724 0.00000 0.00000 0.00000 + C 4.63209 3.81074 10.55598 -0.02655 0.00681 0.00039 1256.63274 530.75164 220.51021 0.00007 0.00000 0.00000 0.00000 + C 1.78967 -0.16693 -0.45490 -0.01501 0.01720 -0.01767 -1093.23482 -558.48040 -182.50840 0.00337 0.00000 0.00000 0.00000 + C 4.60916 -0.14561 -0.71390 0.01491 0.03481 0.01235 -193.52033 -127.56753 215.14767 0.01279 0.00000 0.00000 0.00000 + C 2.46669 1.10102 -0.58458 0.01916 -0.02004 0.00535 422.10146 1557.85015 -667.88315 0.00339 0.00000 0.00000 0.00000 + C 3.89551 1.10586 -0.66663 0.00880 0.00058 -0.00280 -1262.28678 -712.68575 -370.96822 -0.01287 0.00000 0.00000 0.00000 + C 6.77314 0.18038 10.65846 -0.04377 0.00879 -0.00279 23.39727 428.81401 -285.79469 0.02320 0.00000 0.00000 0.00000 + C 1.03715 0.13888 10.30673 0.00373 0.00354 0.01209 374.81454 -422.90127 1011.43465 0.01696 0.00000 0.00000 0.00000 + C 7.45709 1.40211 10.70109 0.02128 0.01738 -0.04948 -776.72127 -167.23459 -647.80560 -0.01592 0.00000 0.00000 0.00000 + C 0.34567 1.36401 10.34619 -0.01317 0.01546 0.03752 326.50895 -205.23015 -448.27149 0.00121 0.00000 0.00000 0.00000 + C 1.76558 2.30751 -0.51094 0.00190 0.01067 -0.01261 202.96083 -440.90745 330.76882 0.00690 0.00000 0.00000 0.00000 + C 4.64304 2.34819 -0.63313 -0.01645 -0.02490 -0.01056 -162.88681 643.52302 71.09445 -0.00579 0.00000 0.00000 0.00000 + C 2.46699 3.56639 -0.67913 0.02775 -0.03317 0.01387 408.58632 -119.29471 551.53628 -0.01162 0.00000 0.00000 0.00000 + C 3.93354 3.56583 -0.78856 -0.03376 -0.01807 0.02044 -297.78759 -216.14336 1136.39438 0.00162 0.00000 0.00000 0.00000 + C 6.75433 2.64379 10.59035 -0.02437 -0.01785 0.03218 -136.10798 -41.07115 -407.28051 -0.00737 0.00000 0.00000 0.00000 + C 1.06583 2.58643 10.40527 -0.00935 0.02739 -0.01870 -376.85808 513.60215 69.14880 -0.01027 0.00000 0.00000 0.00000 + C 7.41344 3.89847 10.55424 0.05531 -0.05166 -0.00588 491.00313 121.08283 30.50095 0.01062 0.00000 0.00000 0.00000 + C 0.33380 3.83239 10.41862 -0.00010 -0.00542 0.00250 714.21088 247.87196 859.89890 -0.01347 0.00000 0.00000 0.00000 +32 +time= 716.000 (fs) Energy= -186.52639 (Hartree) Temperature= 405.419 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02747 -0.12263 -0.49144 0.00874 -0.04143 -0.00149 288.65130 507.91682 462.63046 -0.00885 0.00000 0.00000 0.00000 + C 0.36724 -0.22936 -0.32021 -0.00004 0.03395 0.01113 545.53796 629.06242 -479.04588 0.01012 0.00000 0.00000 0.00000 + C 6.77009 1.05691 -0.41418 -0.01908 0.01946 0.01529 -161.67841 -1516.18999 -200.11328 0.00272 0.00000 0.00000 0.00000 + C -0.34155 1.01869 -0.21659 -0.00186 -0.00801 -0.03351 -147.58138 608.99257 -81.90069 -0.00654 0.00000 0.00000 0.00000 + C 2.44518 0.21334 10.38911 0.02856 -0.03726 -0.01326 -260.36014 -488.32501 -280.87883 0.00020 0.00000 0.00000 0.00000 + C 5.34420 0.11065 10.57708 0.00175 0.02782 0.01721 122.84710 71.19057 623.70721 0.00258 0.00000 0.00000 0.00000 + C 3.15453 1.43149 10.38688 0.05772 -0.03260 0.02014 413.35593 -160.73342 243.03981 -0.00245 0.00000 0.00000 0.00000 + C 4.64067 1.34509 10.61848 -0.04949 0.00230 -0.01836 443.84348 -246.67107 260.95996 -0.01298 0.00000 0.00000 0.00000 + C 6.05011 2.32118 -0.47731 0.00340 -0.02381 -0.00044 -473.02020 218.01659 -689.07812 0.00473 0.00000 0.00000 0.00000 + C 0.34911 2.22556 -0.39412 0.00550 0.04460 0.02412 -746.77962 -511.49079 84.89559 -0.00231 0.00000 0.00000 0.00000 + C 6.75245 3.51399 -0.35680 -0.01081 0.04038 -0.01049 -137.17979 482.47548 -226.10629 0.00336 0.00000 0.00000 0.00000 + C -0.35227 3.50162 -0.28996 0.00139 -0.03466 -0.01280 -231.96068 -505.61694 -615.06764 -0.00037 0.00000 0.00000 0.00000 + C 2.50558 2.64987 10.33568 -0.03187 0.00831 0.01069 0.03798 -89.01449 -877.52116 0.01974 0.00000 0.00000 0.00000 + C 5.31074 2.56631 10.71653 0.02659 0.02554 -0.02840 125.09859 -475.75352 221.23161 0.00763 0.00000 0.00000 0.00000 + C 3.19575 3.87702 10.41615 0.01100 0.01290 0.00498 421.03215 561.90125 0.27160 -0.01822 0.00000 0.00000 0.00000 + C 4.64356 3.81633 10.55820 -0.03679 -0.00147 0.00050 1146.86462 558.91871 222.11020 -0.00193 0.00000 0.00000 0.00000 + C 1.77811 -0.17181 -0.45746 0.00315 0.02611 -0.01978 -1155.31060 -487.37815 -255.56885 -0.00038 0.00000 0.00000 0.00000 + C 4.60784 -0.14544 -0.71124 0.01241 0.03329 0.01265 -131.88497 16.35953 266.21700 0.00661 0.00000 0.00000 0.00000 + C 2.47170 1.11577 -0.59104 0.00607 -0.04373 0.00786 501.33881 1474.97718 -645.77440 0.00780 0.00000 0.00000 0.00000 + C 3.88325 1.09875 -0.67046 0.02549 0.01074 -0.00216 -1225.90517 -710.27624 -382.53737 -0.01216 0.00000 0.00000 0.00000 + C 6.77157 0.18503 10.65548 -0.03896 -0.00223 -0.00244 -157.56548 465.16410 -297.32291 0.02367 0.00000 0.00000 0.00000 + C 1.04105 0.13479 10.31735 0.00094 0.01077 0.00912 390.25834 -408.25472 1061.43435 0.01948 0.00000 0.00000 0.00000 + C 7.45020 1.40116 10.69257 0.03030 0.01979 -0.04868 -688.74902 -95.39263 -852.36270 -0.01269 0.00000 0.00000 0.00000 + C 0.34839 1.36260 10.34326 -0.01713 0.01725 0.03896 272.06478 -141.29105 -293.14060 -0.00526 0.00000 0.00000 0.00000 + C 1.76768 2.30355 -0.50816 -0.00419 0.02031 -0.01281 210.81698 -396.78835 278.62237 0.00659 0.00000 0.00000 0.00000 + C 4.64074 2.35360 -0.63285 -0.01816 -0.03558 -0.01025 -230.88262 540.55539 27.44942 -0.00557 0.00000 0.00000 0.00000 + C 2.47222 3.56383 -0.67304 0.01638 -0.03011 0.01488 523.33826 -256.43904 608.89667 -0.01210 0.00000 0.00000 0.00000 + C 3.92917 3.56292 -0.77635 -0.02827 -0.01150 0.01784 -437.36583 -290.85010 1220.91343 0.00634 0.00000 0.00000 0.00000 + C 6.75196 2.64264 10.58760 -0.01991 -0.01507 0.03191 -236.84455 -114.89253 -274.21887 -0.00641 0.00000 0.00000 0.00000 + C 1.06168 2.59269 10.40519 -0.00241 0.01818 -0.01951 -415.50506 626.86350 -8.18064 -0.00895 0.00000 0.00000 0.00000 + C 7.42064 3.89755 10.55430 0.04720 -0.04674 -0.00467 719.68681 -92.50795 6.19432 0.00433 0.00000 0.00000 0.00000 + C 0.34093 3.83464 10.42732 -0.00757 -0.00743 0.00144 713.80044 225.47185 870.24425 -0.00874 0.00000 0.00000 0.00000 +32 +time= 717.000 (fs) Energy= -186.52651 (Hartree) Temperature= 410.935 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03071 -0.11927 -0.48687 -0.00183 -0.05039 -0.00392 324.76161 336.62817 456.52104 -0.00346 0.00000 0.00000 0.00000 + C 0.37269 -0.22167 -0.32454 -0.01389 0.02143 0.01176 545.37078 769.41133 -432.99144 0.01006 0.00000 0.00000 0.00000 + C 6.76769 1.04256 -0.41555 -0.01522 0.04232 0.01519 -240.56486 -1435.75754 -136.84947 0.00364 0.00000 0.00000 0.00000 + C -0.34310 1.02445 -0.21879 -0.00397 -0.01824 -0.03284 -155.28016 575.85285 -220.42243 -0.00456 0.00000 0.00000 0.00000 + C 2.44376 0.20692 10.38575 0.03621 -0.02925 -0.01038 -142.27556 -642.38045 -335.65429 0.00286 0.00000 0.00000 0.00000 + C 5.34551 0.11251 10.58403 0.00444 0.02748 0.01545 130.09180 186.19807 694.90675 0.00775 0.00000 0.00000 0.00000 + C 3.16105 1.42853 10.39014 0.04902 -0.02987 0.01776 652.00540 -295.52890 326.34833 -0.00473 0.00000 0.00000 0.00000 + C 4.64306 1.34272 10.62033 -0.05165 0.00522 -0.01778 239.23587 -237.18005 185.07504 -0.01203 0.00000 0.00000 0.00000 + C 6.04552 2.32237 -0.48421 0.00716 -0.02537 0.00149 -458.96463 119.56546 -690.84505 -0.00112 0.00000 0.00000 0.00000 + C 0.34187 2.22229 -0.39227 0.01362 0.05045 0.02164 -724.06271 -327.10792 184.67714 -0.00116 0.00000 0.00000 0.00000 + C 6.75063 3.52048 -0.35949 -0.01019 0.02946 -0.01050 -181.88887 649.40065 -269.41488 0.00356 0.00000 0.00000 0.00000 + C -0.35453 3.49513 -0.29664 0.00446 -0.02144 -0.01126 -226.20384 -648.91486 -667.92841 -0.00353 0.00000 0.00000 0.00000 + C 2.50426 2.64932 10.32735 -0.02523 0.00951 0.01391 -131.72874 -54.67931 -833.27187 0.01538 0.00000 0.00000 0.00000 + C 5.31309 2.56261 10.71757 0.02472 0.03133 -0.02874 235.04349 -370.17267 103.83690 0.00688 0.00000 0.00000 0.00000 + C 3.20042 3.88317 10.41636 0.00978 0.00304 0.00386 466.50062 615.23038 20.91315 -0.01805 0.00000 0.00000 0.00000 + C 4.65351 3.82186 10.56044 -0.04459 -0.00900 0.00068 994.72731 552.84815 224.22152 -0.00399 0.00000 0.00000 0.00000 + C 1.76669 -0.17560 -0.46083 0.02178 0.03182 -0.02145 -1142.27594 -379.41768 -337.30843 -0.00359 0.00000 0.00000 0.00000 + C 4.60704 -0.14390 -0.70805 0.00908 0.02908 0.01283 -80.57189 153.97472 318.56097 -0.00018 0.00000 0.00000 0.00000 + C 2.47697 1.12872 -0.59717 -0.00738 -0.06341 0.00988 526.40751 1294.16049 -613.23057 0.01209 0.00000 0.00000 0.00000 + C 3.87204 1.09209 -0.67437 0.04163 0.01919 -0.00154 -1120.52429 -665.88469 -391.43767 -0.01045 0.00000 0.00000 0.00000 + C 6.76838 0.18959 10.65241 -0.03078 -0.01362 -0.00226 -318.64854 455.94633 -307.38802 0.02278 0.00000 0.00000 0.00000 + C 1.04499 0.13116 10.32834 -0.00176 0.01789 0.00629 394.11732 -363.74463 1099.16744 0.02061 0.00000 0.00000 0.00000 + C 7.44457 1.40102 10.68203 0.03669 0.02029 -0.04666 -563.47450 -13.57925 -1053.59293 -0.00885 0.00000 0.00000 0.00000 + C 0.35040 1.36190 10.34194 -0.01945 0.01847 0.03941 201.22318 -69.96689 -132.02479 -0.01123 0.00000 0.00000 0.00000 + C 1.76962 2.30042 -0.50590 -0.00943 0.02839 -0.01253 193.47476 -312.80658 225.71287 0.00586 0.00000 0.00000 0.00000 + C 4.63768 2.35753 -0.63300 -0.01853 -0.04409 -0.00972 -305.98926 393.44740 -14.86858 -0.00510 0.00000 0.00000 0.00000 + C 2.47813 3.56002 -0.66634 0.00354 -0.02530 0.01574 591.06335 -380.92861 670.44884 -0.01253 0.00000 0.00000 0.00000 + C 3.92363 3.55954 -0.76340 -0.02084 -0.00396 0.01518 -554.27567 -338.40302 1294.73550 0.01047 0.00000 0.00000 0.00000 + C 6.74877 2.64087 10.58618 -0.01365 -0.01166 0.03074 -319.17171 -177.22839 -142.25212 -0.00480 0.00000 0.00000 0.00000 + C 1.05742 2.59971 10.40430 0.00471 0.00801 -0.01990 -425.46719 702.03448 -88.79798 -0.00719 0.00000 0.00000 0.00000 + C 7.42979 3.89469 10.55417 0.03572 -0.03924 -0.00305 914.84122 -285.75212 -13.07481 -0.00222 0.00000 0.00000 0.00000 + C 0.34776 3.83659 10.43608 -0.01425 -0.00851 0.00020 682.50413 194.73504 876.22826 -0.00317 0.00000 0.00000 0.00000 +32 +time= 718.000 (fs) Energy= -186.52553 (Hartree) Temperature= 407.551 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03389 -0.11798 -0.48247 -0.01245 -0.05669 -0.00619 317.20573 128.28955 440.36772 0.00210 0.00000 0.00000 0.00000 + C 0.37757 -0.21309 -0.32838 -0.02709 0.00888 0.01185 487.94925 858.02190 -384.32229 0.00987 0.00000 0.00000 0.00000 + C 6.76465 1.02995 -0.41629 -0.01000 0.06254 0.01472 -303.47380 -1260.80171 -73.99618 0.00455 0.00000 0.00000 0.00000 + C -0.34482 1.02945 -0.22235 -0.00620 -0.02624 -0.03175 -171.70458 500.43172 -356.11801 -0.00291 0.00000 0.00000 0.00000 + C 2.44383 0.19929 10.38197 0.04211 -0.02005 -0.00738 7.43636 -763.31160 -378.50038 0.00558 0.00000 0.00000 0.00000 + C 5.34699 0.11551 10.59162 0.00525 0.02559 0.01345 148.46079 299.82579 758.86743 0.01280 0.00000 0.00000 0.00000 + C 3.16960 1.42434 10.39414 0.03754 -0.02522 0.01479 854.70333 -419.01455 399.85237 -0.00689 0.00000 0.00000 0.00000 + C 4.64332 1.34056 10.62145 -0.05056 0.00912 -0.01670 25.69372 -215.61762 111.62162 -0.01066 0.00000 0.00000 0.00000 + C 6.04122 2.32252 -0.49106 0.00978 -0.02495 0.00334 -429.34051 14.68650 -684.60699 -0.00695 0.00000 0.00000 0.00000 + C 0.33519 2.22110 -0.38953 0.02090 0.05360 0.01881 -667.73074 -118.54510 274.23391 0.00023 0.00000 0.00000 0.00000 + C 6.74839 3.52819 -0.36262 -0.00895 0.01620 -0.01048 -224.02340 771.17948 -312.74249 0.00337 0.00000 0.00000 0.00000 + C -0.35661 3.48775 -0.30378 0.00632 -0.00679 -0.00934 -207.77093 -737.56292 -714.43760 -0.00643 0.00000 0.00000 0.00000 + C 2.50190 2.64917 10.31959 -0.01698 0.00894 0.01709 -236.04555 -15.35722 -775.70120 0.00984 0.00000 0.00000 0.00000 + C 5.31646 2.56020 10.71742 0.02026 0.03534 -0.02864 337.24465 -240.63017 -14.93972 0.00563 0.00000 0.00000 0.00000 + C 3.20549 3.88945 10.41673 0.00765 -0.00776 0.00255 506.94069 627.81369 36.92059 -0.01673 0.00000 0.00000 0.00000 + C 4.66161 3.82701 10.56271 -0.04956 -0.01512 0.00094 810.38011 515.61739 227.09775 -0.00606 0.00000 0.00000 0.00000 + C 1.75617 -0.17808 -0.46509 0.03951 0.03473 -0.02249 -1052.19985 -247.85312 -425.93290 -0.00617 0.00000 0.00000 0.00000 + C 4.60661 -0.14116 -0.70434 0.00540 0.02266 0.01295 -43.01800 274.19285 371.66676 -0.00695 0.00000 0.00000 0.00000 + C 2.48193 1.13903 -0.60289 -0.02043 -0.07810 0.01143 495.88852 1031.97489 -572.30750 0.01565 0.00000 0.00000 0.00000 + C 3.86256 1.08623 -0.67835 0.05597 0.02586 -0.00090 -948.37799 -586.54966 -397.72210 -0.00785 0.00000 0.00000 0.00000 + C 6.76392 0.19358 10.64924 -0.01978 -0.02387 -0.00215 -445.88331 399.61520 -316.65969 0.02076 0.00000 0.00000 0.00000 + C 1.04886 0.12826 10.33959 -0.00402 0.02435 0.00368 386.86004 -289.76467 1125.25134 0.02027 0.00000 0.00000 0.00000 + C 7.44045 1.40173 10.66957 0.04017 0.01866 -0.04354 -411.78701 70.30499 -1246.43076 -0.00477 0.00000 0.00000 0.00000 + C 0.35161 1.36196 10.34225 -0.02009 0.01907 0.03890 120.83583 6.37637 30.98687 -0.01636 0.00000 0.00000 0.00000 + C 1.77116 2.29846 -0.50416 -0.01338 0.03386 -0.01189 154.49056 -195.41129 173.98090 0.00477 0.00000 0.00000 0.00000 + C 4.63385 2.35964 -0.63355 -0.01761 -0.05002 -0.00905 -382.59597 211.15550 -55.00286 -0.00449 0.00000 0.00000 0.00000 + C 2.48419 3.55516 -0.65898 -0.00994 -0.01911 0.01628 605.72003 -485.53306 735.59959 -0.01260 0.00000 0.00000 0.00000 + C 3.91722 3.55599 -0.74983 -0.01180 0.00356 0.01250 -640.41060 -354.77064 1357.57056 0.01381 0.00000 0.00000 0.00000 + C 6.74501 2.63862 10.58603 -0.00587 -0.00775 0.02877 -375.57790 -225.43431 -15.09576 -0.00264 0.00000 0.00000 0.00000 + C 1.05336 2.60707 10.40259 0.01170 -0.00251 -0.01981 -405.99788 735.14108 -171.00943 -0.00512 0.00000 0.00000 0.00000 + C 7.44041 3.89021 10.55392 0.02172 -0.03030 -0.00114 1062.53688 -448.01180 -25.61410 -0.00854 0.00000 0.00000 0.00000 + C 0.35399 3.83819 10.44485 -0.01956 -0.00850 -0.00118 623.59154 159.54256 877.12256 0.00289 0.00000 0.00000 0.00000 +32 +time= 719.000 (fs) Energy= -186.52433 (Hartree) Temperature= 399.575 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03654 -0.11905 -0.47832 -0.02197 -0.05898 -0.00819 265.74829 -106.08667 414.82870 0.00734 0.00000 0.00000 0.00000 + C 0.38133 -0.20414 -0.33174 -0.03811 -0.00293 0.01138 375.96228 894.74585 -335.24881 0.00955 0.00000 0.00000 0.00000 + C 6.76120 1.01992 -0.41642 -0.00471 0.07833 0.01385 -344.82838 -1002.23797 -13.05847 0.00516 0.00000 0.00000 0.00000 + C -0.34679 1.03337 -0.22723 -0.00810 -0.03123 -0.03032 -197.34376 391.92973 -487.31592 -0.00159 0.00000 0.00000 0.00000 + C 2.44565 0.19082 10.37788 0.04560 -0.01001 -0.00432 181.52476 -846.21935 -408.94299 0.00816 0.00000 0.00000 0.00000 + C 5.34869 0.11957 10.59976 0.00399 0.02205 0.01123 170.17729 405.61597 814.56124 0.01733 0.00000 0.00000 0.00000 + C 3.17970 1.41911 10.39875 0.02394 -0.01916 0.01130 1009.90719 -523.29351 461.06440 -0.00876 0.00000 0.00000 0.00000 + C 4.64149 1.33879 10.62187 -0.04604 0.01370 -0.01514 -183.35566 -177.92074 42.65181 -0.00891 0.00000 0.00000 0.00000 + C 6.03733 2.32164 -0.49777 0.01126 -0.02305 0.00512 -388.90510 -88.47078 -670.71655 -0.01235 0.00000 0.00000 0.00000 + C 0.32937 2.22213 -0.38601 0.02683 0.05348 0.01580 -581.33129 103.05442 352.08749 0.00162 0.00000 0.00000 0.00000 + C 6.74578 3.53657 -0.36618 -0.00711 0.00132 -0.01039 -261.03334 838.15288 -356.01519 0.00301 0.00000 0.00000 0.00000 + C -0.35843 3.48009 -0.31131 0.00679 0.00839 -0.00708 -181.64333 -765.63717 -752.98059 -0.00871 0.00000 0.00000 0.00000 + C 2.49884 2.64938 10.31254 -0.00785 0.00690 0.02017 -306.24759 21.62840 -704.96674 0.00342 0.00000 0.00000 0.00000 + C 5.32067 2.55926 10.71609 0.01355 0.03738 -0.02814 421.01395 -94.50719 -133.28352 0.00402 0.00000 0.00000 0.00000 + C 3.21087 3.89541 10.41721 0.00493 -0.01898 0.00114 538.56022 595.73456 47.54577 -0.01433 0.00000 0.00000 0.00000 + C 4.66767 3.83154 10.56502 -0.05155 -0.01927 0.00130 605.48668 453.11110 231.05989 -0.00804 0.00000 0.00000 0.00000 + C 1.74728 -0.17912 -0.47028 0.05472 0.03553 -0.02271 -888.85308 -104.24760 -518.85353 -0.00816 0.00000 0.00000 0.00000 + C 4.60640 -0.13748 -0.70008 0.00176 0.01456 0.01299 -20.69441 367.89849 425.30250 -0.01309 0.00000 0.00000 0.00000 + C 2.48604 1.14613 -0.60814 -0.03220 -0.08735 0.01254 411.41704 709.08546 -524.96628 0.01794 0.00000 0.00000 0.00000 + C 3.85539 1.08143 -0.68236 0.06705 0.03078 -0.00020 -716.97334 -479.60927 -401.37870 -0.00460 0.00000 0.00000 0.00000 + C 6.75864 0.19659 10.64599 -0.00679 -0.03169 -0.00212 -527.67936 300.93692 -325.48071 0.01783 0.00000 0.00000 0.00000 + C 1.05256 0.12637 10.35100 -0.00560 0.02961 0.00129 370.22902 -189.09272 1140.54579 0.01848 0.00000 0.00000 0.00000 + C 7.43799 1.40320 10.65531 0.04072 0.01493 -0.03933 -245.71803 147.46112 -1426.36091 -0.00075 0.00000 0.00000 0.00000 + C 0.35199 1.36281 10.34417 -0.01911 0.01906 0.03744 37.77787 85.21467 191.87595 -0.02036 0.00000 0.00000 0.00000 + C 1.77215 2.29791 -0.50291 -0.01580 0.03591 -0.01096 99.16933 -55.41224 124.88931 0.00346 0.00000 0.00000 0.00000 + C 4.62930 2.35969 -0.63447 -0.01557 -0.05304 -0.00825 -455.40312 4.33328 -92.33418 -0.00381 0.00000 0.00000 0.00000 + C 2.48984 3.54952 -0.65095 -0.02302 -0.01192 0.01625 564.63145 -564.55649 802.97813 -0.01196 0.00000 0.00000 0.00000 + C 3.91033 3.55259 -0.73573 -0.00183 0.01012 0.00988 -689.18220 -340.06309 1409.33672 0.01618 0.00000 0.00000 0.00000 + C 6.74101 2.63604 10.58707 0.00301 -0.00365 0.02599 -399.84435 -257.45298 103.91647 -0.00009 0.00000 0.00000 0.00000 + C 1.04979 2.61431 10.40007 0.01829 -0.01268 -0.01923 -357.60843 724.78349 -252.82260 -0.00290 0.00000 0.00000 0.00000 + C 7.45194 3.88448 10.55361 0.00613 -0.02087 0.00094 1152.33412 -573.29113 -30.24823 -0.01420 0.00000 0.00000 0.00000 + C 0.35942 3.83943 10.45358 -0.02312 -0.00731 -0.00269 542.70526 124.41259 872.32973 0.00910 0.00000 0.00000 0.00000 +32 +time= 720.000 (fs) Energy= -186.52391 (Hartree) Temperature= 393.435 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03829 -0.12254 -0.47451 -0.02932 -0.05608 -0.00984 174.90063 -349.92361 381.01300 0.01178 0.00000 0.00000 0.00000 + C 0.38351 -0.19532 -0.33462 -0.04557 -0.01343 0.01024 218.38058 882.64074 -288.14356 0.00907 0.00000 0.00000 0.00000 + C 6.75756 1.01314 -0.41597 -0.00060 0.08824 0.01252 -364.31314 -678.37134 44.27272 0.00526 0.00000 0.00000 0.00000 + C -0.34910 1.03600 -0.23335 -0.00928 -0.03268 -0.02863 -230.83899 262.80804 -612.63006 -0.00051 0.00000 0.00000 0.00000 + C 2.44935 0.18195 10.37361 0.04619 0.00033 -0.00125 370.04298 -887.58791 -426.73394 0.01038 0.00000 0.00000 0.00000 + C 5.35056 0.12453 10.60837 0.00080 0.01702 0.00886 186.66105 496.80834 861.04981 0.02096 0.00000 0.00000 0.00000 + C 3.19079 1.41308 10.40383 0.00885 -0.01228 0.00735 1108.86885 -602.51446 507.84333 -0.01013 0.00000 0.00000 0.00000 + C 4.63775 1.33757 10.62168 -0.03806 0.01852 -0.01316 -373.73672 -121.25219 -19.89618 -0.00677 0.00000 0.00000 0.00000 + C 6.03391 2.31980 -0.50426 0.01169 -0.02013 0.00683 -342.36420 -183.78401 -649.47677 -0.01695 0.00000 0.00000 0.00000 + C 0.32467 2.22538 -0.38184 0.03121 0.04982 0.01272 -470.40931 324.17088 417.45602 0.00282 0.00000 0.00000 0.00000 + C 6.74288 3.54501 -0.37017 -0.00472 -0.01432 -0.01024 -290.45921 843.62103 -398.89968 0.00273 0.00000 0.00000 0.00000 + C -0.35996 3.47279 -0.31914 0.00585 0.02331 -0.00463 -153.56961 -730.92438 -782.20337 -0.01013 0.00000 0.00000 0.00000 + C 2.49545 2.64989 10.30633 0.00138 0.00378 0.02302 -338.73883 50.18517 -621.50656 -0.00349 0.00000 0.00000 0.00000 + C 5.32545 2.55986 10.71359 0.00511 0.03742 -0.02718 477.03181 60.05574 -249.55838 0.00216 0.00000 0.00000 0.00000 + C 3.21646 3.90058 10.41773 0.00183 -0.02998 -0.00028 558.93015 517.25900 52.31018 -0.01097 0.00000 0.00000 0.00000 + C 4.67159 3.83528 10.56739 -0.05062 -0.02128 0.00170 392.34713 373.43441 236.49955 -0.00981 0.00000 0.00000 0.00000 + C 1.74065 -0.17870 -0.47640 0.06579 0.03472 -0.02196 -662.63346 42.64093 -612.70946 -0.00970 0.00000 0.00000 0.00000 + C 4.60627 -0.13320 -0.69529 -0.00134 0.00535 0.01300 -13.43935 428.11389 479.07451 -0.01803 0.00000 0.00000 0.00000 + C 2.48882 1.14960 -0.61287 -0.04160 -0.09118 0.01323 278.28702 347.92697 -473.07021 0.01858 0.00000 0.00000 0.00000 + C 3.85099 1.07791 -0.68638 0.07354 0.03407 0.00064 -439.75178 -352.32049 -402.13519 -0.00097 0.00000 0.00000 0.00000 + C 6.75309 0.19829 10.64265 0.00717 -0.03641 -0.00215 -555.75885 169.93626 -334.17410 0.01426 0.00000 0.00000 0.00000 + C 1.05603 0.12570 10.36245 -0.00631 0.03325 -0.00085 347.06789 -66.66470 1145.95567 0.01536 0.00000 0.00000 0.00000 + C 7.43722 1.40529 10.63942 0.03850 0.00937 -0.03421 -77.36624 209.19291 -1588.90560 0.00292 0.00000 0.00000 0.00000 + C 0.35158 1.36445 10.34763 -0.01659 0.01842 0.03511 -41.24782 164.00757 346.71557 -0.02303 0.00000 0.00000 0.00000 + C 1.77249 2.29884 -0.50211 -0.01671 0.03418 -0.00982 33.84006 93.06976 79.64685 0.00211 0.00000 0.00000 0.00000 + C 4.62410 2.35754 -0.63574 -0.01262 -0.05296 -0.00733 -519.77328 -214.94391 -126.39473 -0.00310 0.00000 0.00000 0.00000 + C 2.49453 3.54338 -0.64225 -0.03457 -0.00406 0.01567 469.42863 -613.83674 870.23465 -0.01037 0.00000 0.00000 0.00000 + C 3.90336 3.54961 -0.72123 0.00829 0.01504 0.00730 -696.76227 -298.22355 1450.23465 0.01741 0.00000 0.00000 0.00000 + C 6.73714 2.63332 10.58918 0.01241 0.00038 0.02260 -387.41877 -272.52239 211.43587 0.00264 0.00000 0.00000 0.00000 + C 1.04697 2.62104 10.39674 0.02407 -0.02173 -0.01815 -282.00113 672.36206 -332.26308 -0.00070 0.00000 0.00000 0.00000 + C 7.46371 3.87788 10.55335 -0.01000 -0.01173 0.00308 1177.68327 -659.56965 -26.30066 -0.01882 0.00000 0.00000 0.00000 + C 0.36389 3.84037 10.46219 -0.02459 -0.00517 -0.00431 447.11290 94.20564 861.25914 0.01505 0.00000 0.00000 0.00000 +32 +time= 721.000 (fs) Energy= -186.52510 (Hartree) Temperature= 395.492 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03883 -0.12836 -0.47111 -0.03381 -0.04743 -0.01108 53.64394 -581.75497 340.35554 0.01509 0.00000 0.00000 0.00000 + C 0.38381 -0.18704 -0.33708 -0.04857 -0.02237 0.00843 29.95281 827.12596 -245.78025 0.00829 0.00000 0.00000 0.00000 + C 6.75389 1.01001 -0.41501 0.00142 0.09128 0.01074 -366.83424 -313.50943 96.05935 0.00470 0.00000 0.00000 0.00000 + C -0.35179 1.03727 -0.24066 -0.00953 -0.03036 -0.02667 -269.23786 127.72708 -730.97777 0.00050 0.00000 0.00000 0.00000 + C 2.45496 0.17309 10.36929 0.04370 0.01051 0.00179 560.98526 -886.18843 -431.90619 0.01202 0.00000 0.00000 0.00000 + C 5.35246 0.13021 10.61735 -0.00388 0.01086 0.00633 189.95866 567.19088 897.68256 0.02335 0.00000 0.00000 0.00000 + C 3.20224 1.40655 10.40921 -0.00704 -0.00516 0.00312 1145.43721 -653.25571 538.25926 -0.01083 0.00000 0.00000 0.00000 + C 4.63244 1.33713 10.62093 -0.02690 0.02307 -0.01085 -531.13952 -44.64417 -74.27135 -0.00425 0.00000 0.00000 0.00000 + C 6.03097 2.31713 -0.51047 0.01127 -0.01663 0.00835 -294.04559 -267.00281 -621.23550 -0.02047 0.00000 0.00000 0.00000 + C 0.32126 2.23068 -0.37713 0.03391 0.04277 0.00963 -341.37494 530.18111 470.05433 0.00364 0.00000 0.00000 0.00000 + C 6.73978 3.55286 -0.37458 -0.00197 -0.02976 -0.00999 -310.00365 784.45741 -441.20469 0.00274 0.00000 0.00000 0.00000 + C -0.36126 3.46644 -0.32715 0.00382 0.03726 -0.00205 -129.40922 -634.54185 -801.33287 -0.01055 0.00000 0.00000 0.00000 + C 2.49212 2.65054 10.30106 0.01009 0.00008 0.02547 -333.03718 65.83764 -526.29907 -0.01047 0.00000 0.00000 0.00000 + C 5.33043 2.56201 10.70997 -0.00430 0.03582 -0.02581 498.15018 214.81534 -361.92320 0.00013 0.00000 0.00000 0.00000 + C 3.22213 3.90452 10.41824 -0.00153 -0.04013 -0.00166 566.45822 393.32074 51.16163 -0.00688 0.00000 0.00000 0.00000 + C 4.67342 3.83813 10.56982 -0.04702 -0.02114 0.00218 183.03929 285.46023 243.54825 -0.01118 0.00000 0.00000 0.00000 + C 1.73675 -0.17683 -0.48344 0.07139 0.03267 -0.02014 -390.62776 186.22530 -703.47399 -0.01088 0.00000 0.00000 0.00000 + C 4.60608 -0.12870 -0.68996 -0.00369 -0.00440 0.01293 -19.00360 450.27183 532.82877 -0.02139 0.00000 0.00000 0.00000 + C 2.48989 1.14931 -0.61706 -0.04752 -0.08988 0.01351 106.28167 -29.02577 -418.34376 0.01747 0.00000 0.00000 0.00000 + C 3.84963 1.07579 -0.69038 0.07440 0.03571 0.00156 -135.71618 -211.41746 -399.47321 0.00270 0.00000 0.00000 0.00000 + C 6.74782 0.19849 10.63922 0.02093 -0.03800 -0.00229 -526.14990 19.43119 -343.05556 0.01031 0.00000 0.00000 0.00000 + C 1.05924 0.12641 10.37388 -0.00604 0.03492 -0.00283 320.97234 70.83684 1142.43928 0.01115 0.00000 0.00000 0.00000 + C 7.43804 1.40777 10.62211 0.03381 0.00258 -0.02830 81.79477 247.95077 -1730.32712 0.00606 0.00000 0.00000 0.00000 + C 0.35048 1.36685 10.35255 -0.01260 0.01722 0.03195 -109.84857 240.19180 491.89120 -0.02425 0.00000 0.00000 0.00000 + C 1.77214 2.30118 -0.50172 -0.01640 0.02876 -0.00854 -35.27879 234.40484 39.08159 0.00092 0.00000 0.00000 0.00000 + C 4.61838 2.35320 -0.63731 -0.00894 -0.04971 -0.00624 -571.98977 -433.88317 -156.68453 -0.00238 0.00000 0.00000 0.00000 + C 2.49779 3.53707 -0.63290 -0.04346 0.00413 0.01445 326.45878 -630.61067 935.03597 -0.00775 0.00000 0.00000 0.00000 + C 3.89674 3.54725 -0.70643 0.01763 0.01790 0.00477 -662.49901 -236.01166 1480.41842 0.01736 0.00000 0.00000 0.00000 + C 6.73378 2.63061 10.59223 0.02164 0.00399 0.01869 -336.15180 -270.93047 304.87823 0.00531 0.00000 0.00000 0.00000 + C 1.04514 2.62686 10.39267 0.02865 -0.02892 -0.01655 -182.49860 582.54909 -407.29604 0.00129 0.00000 0.00000 0.00000 + C 7.47508 3.87080 10.55322 -0.02565 -0.00337 0.00519 1136.30048 -708.05327 -13.55357 -0.02213 0.00000 0.00000 0.00000 + C 0.36735 3.84110 10.47063 -0.02382 -0.00237 -0.00604 345.41259 72.85179 843.44428 0.02037 0.00000 0.00000 0.00000 +32 +time= 722.000 (fs) Energy= -186.52821 (Hartree) Temperature= 409.640 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03797 -0.13614 -0.46816 -0.03514 -0.03359 -0.01189 -86.14765 -777.85003 294.55006 0.01711 0.00000 0.00000 0.00000 + C 0.38210 -0.17970 -0.33919 -0.04688 -0.02958 0.00595 -170.86733 734.66521 -210.93141 0.00710 0.00000 0.00000 0.00000 + C 6.75028 1.01064 -0.41361 0.00117 0.08728 0.00856 -360.94940 63.89043 140.44116 0.00351 0.00000 0.00000 0.00000 + C -0.35488 1.03730 -0.24908 -0.00877 -0.02460 -0.02444 -308.63922 2.20215 -841.26630 0.00156 0.00000 0.00000 0.00000 + C 2.46237 0.16466 10.36504 0.03838 0.01990 0.00477 741.68218 -842.72479 -424.51322 0.01289 0.00000 0.00000 0.00000 + C 5.35420 0.13633 10.62659 -0.00931 0.00415 0.00369 173.91171 612.11442 923.85073 0.02429 0.00000 0.00000 0.00000 + C 3.21340 1.39980 10.41472 -0.02297 0.00173 -0.00127 1116.34612 -674.58752 551.15266 -0.01071 0.00000 0.00000 0.00000 + C 4.62601 1.33763 10.61974 -0.01304 0.02686 -0.00832 -642.37661 50.76103 -119.14774 -0.00141 0.00000 0.00000 0.00000 + C 6.02850 2.31377 -0.51634 0.01009 -0.01282 0.00973 -247.45455 -335.76034 -586.73387 -0.02273 0.00000 0.00000 0.00000 + C 0.31925 2.23775 -0.37204 0.03485 0.03290 0.00652 -201.16964 707.02515 509.85082 0.00399 0.00000 0.00000 0.00000 + C 6.73660 3.55947 -0.37940 0.00092 -0.04404 -0.00967 -318.14026 661.44415 -482.49385 0.00310 0.00000 0.00000 0.00000 + C -0.36239 3.46164 -0.33525 0.00117 0.04956 0.00054 -113.59490 -480.45782 -809.80375 -0.01001 0.00000 0.00000 0.00000 + C 2.48921 2.65121 10.29685 0.01772 -0.00394 0.02743 -291.30708 66.16350 -420.98937 -0.01708 0.00000 0.00000 0.00000 + C 5.33523 2.56564 10.70529 -0.01369 0.03273 -0.02407 480.36734 362.93809 -468.63468 -0.00198 0.00000 0.00000 0.00000 + C 3.22773 3.90679 10.41869 -0.00502 -0.04872 -0.00290 560.14079 227.42887 44.27836 -0.00235 0.00000 0.00000 0.00000 + C 4.67331 3.84011 10.57235 -0.04111 -0.01913 0.00274 -11.37660 198.08727 252.54449 -0.01196 0.00000 0.00000 0.00000 + C 1.73579 -0.17362 -0.49131 0.07076 0.02950 -0.01723 -95.45736 321.30337 -786.75796 -0.01172 0.00000 0.00000 0.00000 + C 4.60573 -0.12438 -0.68410 -0.00511 -0.01408 0.01278 -34.24930 432.10211 586.29428 -0.02296 0.00000 0.00000 0.00000 + C 2.48898 1.14531 -0.62068 -0.04910 -0.08391 0.01339 -90.19046 -400.63129 -362.49952 0.01479 0.00000 0.00000 0.00000 + C 3.85135 1.07516 -0.69431 0.06923 0.03554 0.00269 171.87850 -63.75388 -393.00694 0.00611 0.00000 0.00000 0.00000 + C 6.74343 0.19711 10.63569 0.03327 -0.03681 -0.00261 -439.59693 -137.67923 -352.53644 0.00624 0.00000 0.00000 0.00000 + C 1.06220 0.12856 10.38519 -0.00492 0.03455 -0.00466 295.99154 215.24297 1130.72334 0.00614 0.00000 0.00000 0.00000 + C 7.44025 1.41036 10.60364 0.02713 -0.00471 -0.02180 221.58671 258.61258 -1847.33598 0.00855 0.00000 0.00000 0.00000 + C 0.34886 1.36997 10.35879 -0.00727 0.01547 0.02812 -161.93394 311.38897 623.96770 -0.02400 0.00000 0.00000 0.00000 + C 1.77111 2.30472 -0.50168 -0.01529 0.02021 -0.00715 -103.08061 353.33419 3.78185 0.00003 0.00000 0.00000 0.00000 + C 4.61229 2.34680 -0.63913 -0.00464 -0.04330 -0.00503 -608.96727 -639.39529 -182.50757 -0.00158 0.00000 0.00000 0.00000 + C 2.49926 3.53094 -0.62295 -0.04865 0.01239 0.01264 146.77398 -613.51947 994.78266 -0.00427 0.00000 0.00000 0.00000 + C 3.89084 3.54563 -0.69143 0.02527 0.01851 0.00224 -589.61936 -161.99625 1500.14403 0.01598 0.00000 0.00000 0.00000 + C 6.73131 2.62807 10.59605 0.02983 0.00695 0.01443 -246.68685 -254.41694 382.15624 0.00765 0.00000 0.00000 0.00000 + C 1.04450 2.63149 10.38791 0.03173 -0.03372 -0.01441 -64.04900 462.97219 -475.71906 0.00295 0.00000 0.00000 0.00000 + C 7.48538 3.86358 10.55329 -0.03983 0.00402 0.00719 1030.23786 -721.96075 7.90450 -0.02390 0.00000 0.00000 0.00000 + C 0.36982 3.84173 10.47881 -0.02088 0.00067 -0.00790 246.93758 63.05693 818.45480 0.02470 0.00000 0.00000 0.00000 +32 +time= 723.000 (fs) Energy= -186.53296 (Hartree) Temperature= 435.934 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03565 -0.14531 -0.46571 -0.03358 -0.01617 -0.01221 -231.42172 -916.73293 245.39391 0.01784 0.00000 0.00000 0.00000 + C 0.37846 -0.17357 -0.34105 -0.04091 -0.03489 0.00288 -364.69572 612.37384 -186.32625 0.00541 0.00000 0.00000 0.00000 + C 6.74672 1.01489 -0.41185 -0.00094 0.07701 0.00608 -356.11091 424.76084 175.82301 0.00191 0.00000 0.00000 0.00000 + C -0.35833 1.03630 -0.25850 -0.00710 -0.01606 -0.02187 -344.86794 -99.49607 -942.31720 0.00271 0.00000 0.00000 0.00000 + C 2.47138 0.15706 10.36100 0.03063 0.02793 0.00766 900.36048 -760.43881 -404.80261 0.01287 0.00000 0.00000 0.00000 + C 5.35555 0.14262 10.63598 -0.01450 -0.00252 0.00100 135.44895 629.26074 939.09331 0.02366 0.00000 0.00000 0.00000 + C 3.22362 1.39313 10.42018 -0.03813 0.00807 -0.00557 1021.38456 -667.44161 545.90973 -0.00968 0.00000 0.00000 0.00000 + C 4.61905 1.33925 10.61821 0.00257 0.02952 -0.00571 -696.26785 161.80241 -153.55268 0.00161 0.00000 0.00000 0.00000 + C 6.02644 2.30988 -0.52181 0.00840 -0.00887 0.01090 -205.72287 -388.77112 -546.51904 -0.02370 0.00000 0.00000 0.00000 + C 0.31867 2.24618 -0.36667 0.03406 0.02129 0.00340 -57.04953 843.07316 536.80680 0.00388 0.00000 0.00000 0.00000 + C 6.73345 3.56426 -0.38463 0.00362 -0.05607 -0.00929 -314.31559 479.34363 -522.49705 0.00373 0.00000 0.00000 0.00000 + C -0.36348 3.45888 -0.34332 -0.00161 0.05943 0.00302 -108.74649 -275.54672 -807.58738 -0.00866 0.00000 0.00000 0.00000 + C 2.48703 2.65171 10.29378 0.02393 -0.00800 0.02880 -218.03964 49.86981 -307.56956 -0.02290 0.00000 0.00000 0.00000 + C 5.33947 2.57062 10.69960 -0.02192 0.02849 -0.02201 423.79203 498.28305 -568.16874 -0.00409 0.00000 0.00000 0.00000 + C 3.23312 3.90705 10.41901 -0.00875 -0.05513 -0.00394 539.41426 25.98995 32.29270 0.00225 0.00000 0.00000 0.00000 + C 4.67150 3.84130 10.57499 -0.03345 -0.01573 0.00329 -181.34279 118.99959 263.84536 -0.01193 0.00000 0.00000 0.00000 + C 1.73776 -0.16919 -0.49989 0.06401 0.02505 -0.01325 197.11257 443.29070 -858.02475 -0.01208 0.00000 0.00000 0.00000 + C 4.60518 -0.12064 -0.67771 -0.00564 -0.02309 0.01252 -55.36145 373.91096 639.11930 -0.02278 0.00000 0.00000 0.00000 + C 2.48605 1.13783 -0.62375 -0.04600 -0.07365 0.01282 -293.19643 -747.54389 -307.15643 0.01092 0.00000 0.00000 0.00000 + C 3.85593 1.07599 -0.69813 0.05836 0.03311 0.00391 458.12729 83.17238 -381.88251 0.00899 0.00000 0.00000 0.00000 + C 6.74041 0.19421 10.63206 0.04291 -0.03343 -0.00302 -302.02029 -289.85709 -363.32077 0.00224 0.00000 0.00000 0.00000 + C 1.06496 0.13214 10.39630 -0.00310 0.03215 -0.00638 275.66915 358.08943 1111.42866 0.00074 0.00000 0.00000 0.00000 + C 7.44359 1.41275 10.58427 0.01910 -0.01174 -0.01479 333.75966 239.14936 -1937.46048 0.01035 0.00000 0.00000 0.00000 + C 0.34694 1.37372 10.36619 -0.00087 0.01322 0.02368 -191.98531 375.36315 740.21857 -0.02236 0.00000 0.00000 0.00000 + C 1.76945 2.30909 -0.50194 -0.01385 0.00937 -0.00568 -166.27886 436.88257 -25.78320 -0.00052 0.00000 0.00000 0.00000 + C 4.60601 2.33862 -0.64116 0.00025 -0.03390 -0.00359 -628.15442 -818.40305 -203.32087 -0.00066 0.00000 0.00000 0.00000 + C 2.49872 3.52531 -0.61248 -0.04948 0.02035 0.01025 -54.36500 -562.29226 1047.03967 -0.00028 0.00000 0.00000 0.00000 + C 3.88599 3.54477 -0.67633 0.03031 0.01706 -0.00027 -485.14561 -85.44591 1509.41567 0.01331 0.00000 0.00000 0.00000 + C 6.73008 2.62581 10.60047 0.03615 0.00900 0.01000 -123.35508 -225.68464 441.80845 0.00942 0.00000 0.00000 0.00000 + C 1.04517 2.63473 10.38256 0.03305 -0.03559 -0.01175 67.17154 323.57173 -535.30194 0.00415 0.00000 0.00000 0.00000 + C 7.49404 3.85653 10.55367 -0.05150 0.01033 0.00897 865.56846 -705.35802 37.60922 -0.02407 0.00000 0.00000 0.00000 + C 0.37142 3.84239 10.48667 -0.01615 0.00352 -0.00983 160.63454 65.82479 785.78708 0.02771 0.00000 0.00000 0.00000 +32 +time= 724.000 (fs) Energy= -186.53857 (Hartree) Temperature= 470.792 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.03195 -0.15514 -0.46376 -0.02960 0.00261 -0.01214 -370.24583 -983.58156 194.90083 0.01738 0.00000 0.00000 0.00000 + C 0.37312 -0.16889 -0.34279 -0.03188 -0.03806 -0.00061 -533.83031 468.11290 -174.40930 0.00322 0.00000 0.00000 0.00000 + C 6.74312 1.02232 -0.40984 -0.00404 0.06186 0.00345 -359.99274 743.15893 200.94398 0.00025 0.00000 0.00000 0.00000 + C -0.36207 1.03464 -0.26883 -0.00473 -0.00577 -0.01891 -374.19528 -165.90079 -1032.72652 0.00389 0.00000 0.00000 0.00000 + C 2.48165 0.15061 10.35727 0.02115 0.03400 0.01043 1027.02315 -644.97773 -373.14443 0.01193 0.00000 0.00000 0.00000 + C 5.35631 0.14881 10.64541 -0.01848 -0.00854 -0.00178 75.53703 618.85091 943.21171 0.02151 0.00000 0.00000 0.00000 + C 3.23226 1.38679 10.42541 -0.05133 0.01373 -0.00953 863.74989 -634.06590 522.89787 -0.00774 0.00000 0.00000 0.00000 + C 4.61220 1.34209 10.61643 0.01863 0.03085 -0.00317 -685.60371 283.86482 -177.15534 0.00461 0.00000 0.00000 0.00000 + C 6.02473 2.30563 -0.52682 0.00626 -0.00477 0.01182 -170.96052 -425.44675 -501.44578 -0.02340 0.00000 0.00000 0.00000 + C 0.31951 2.25549 -0.36116 0.03154 0.00920 0.00020 83.78768 931.06943 550.87263 0.00335 0.00000 0.00000 0.00000 + C 6.73046 3.56674 -0.39024 0.00572 -0.06471 -0.00886 -299.34612 247.49677 -560.88633 0.00438 0.00000 0.00000 0.00000 + C -0.36464 3.45858 -0.35127 -0.00400 0.06604 0.00531 -115.39071 -29.84681 -795.12105 -0.00676 0.00000 0.00000 0.00000 + C 2.48584 2.65187 10.29189 0.02844 -0.01198 0.02951 -119.09792 16.79478 -188.51399 -0.02754 0.00000 0.00000 0.00000 + C 5.34280 2.57678 10.69301 -0.02802 0.02341 -0.01969 333.16382 616.08664 -659.18802 -0.00605 0.00000 0.00000 0.00000 + C 3.23815 3.90503 10.41917 -0.01265 -0.05873 -0.00478 503.24437 -201.94921 15.99654 0.00655 0.00000 0.00000 0.00000 + C 4.66830 3.84184 10.57776 -0.02469 -0.01138 0.00385 -319.60979 53.95230 277.45797 -0.01092 0.00000 0.00000 0.00000 + C 1.74238 -0.16372 -0.50901 0.05186 0.01888 -0.00832 461.77367 546.84953 -912.79552 -0.01176 0.00000 0.00000 0.00000 + C 4.60439 -0.11785 -0.67080 -0.00552 -0.03075 0.01211 -78.67953 278.41841 690.86712 -0.02108 0.00000 0.00000 0.00000 + C 2.48122 1.12731 -0.62630 -0.03838 -0.05949 0.01177 -483.36014 -1052.06672 -254.17059 0.00645 0.00000 0.00000 0.00000 + C 3.86293 1.07819 -0.70179 0.04284 0.02796 0.00517 699.44812 220.07436 -365.73582 0.01117 0.00000 0.00000 0.00000 + C 6.73916 0.18993 10.62830 0.04882 -0.02856 -0.00352 -124.60581 -428.09805 -375.80657 -0.00154 0.00000 0.00000 0.00000 + C 1.06759 0.13705 10.40715 -0.00088 0.02789 -0.00800 262.86449 490.99634 1085.04027 -0.00464 0.00000 0.00000 0.00000 + C 7.44772 1.41465 10.56428 0.01038 -0.01794 -0.00732 412.76734 190.60322 -1998.60326 0.01145 0.00000 0.00000 0.00000 + C 0.34498 1.37802 10.37458 0.00632 0.01050 0.01877 -195.55024 430.01849 838.10833 -0.01947 0.00000 0.00000 0.00000 + C 1.76721 2.31384 -0.50244 -0.01245 -0.00268 -0.00413 -223.51661 475.61053 -49.26608 -0.00078 0.00000 0.00000 0.00000 + C 4.59974 2.32903 -0.64334 0.00572 -0.02177 -0.00196 -627.11997 -958.59294 -218.15570 0.00045 0.00000 0.00000 0.00000 + C 2.49613 3.52053 -0.60159 -0.04574 0.02769 0.00743 -258.92928 -478.15200 1089.39843 0.00373 0.00000 0.00000 0.00000 + C 3.88239 3.54462 -0.66125 0.03224 0.01382 -0.00280 -359.80546 -14.91494 1508.30396 0.00951 0.00000 0.00000 0.00000 + C 6.73034 2.62392 10.60530 0.03974 0.00999 0.00554 26.10701 -188.48250 483.17365 0.01046 0.00000 0.00000 0.00000 + C 1.04721 2.63649 10.37672 0.03249 -0.03450 -0.00860 203.82245 176.40885 -583.89766 0.00487 0.00000 0.00000 0.00000 + C 7.50056 3.84990 10.55442 -0.05971 0.01555 0.01048 652.65929 -662.66880 74.69442 -0.02267 0.00000 0.00000 0.00000 + C 0.37236 3.84319 10.49412 -0.01020 0.00578 -0.01190 93.89165 80.37749 745.15426 0.02920 0.00000 0.00000 0.00000 +32 +time= 725.000 (fs) Energy= -186.54410 (Hartree) Temperature= 508.299 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02703 -0.16487 -0.46231 -0.02370 0.02014 -0.01164 -492.61998 -972.82220 144.73748 0.01588 0.00000 0.00000 0.00000 + C 0.36646 -0.16579 -0.34456 -0.02123 -0.03883 -0.00429 -665.59898 310.72285 -176.88974 0.00064 0.00000 0.00000 0.00000 + C 6.73935 1.03231 -0.40769 -0.00704 0.04342 0.00076 -376.67933 998.91085 215.24381 -0.00108 0.00000 0.00000 0.00000 + C -0.36601 1.03274 -0.27994 -0.00197 0.00516 -0.01560 -393.73395 -189.77664 -1110.87322 0.00492 0.00000 0.00000 0.00000 + C 2.49279 0.14556 10.35397 0.01073 0.03760 0.01303 1114.47651 -504.42033 -330.01414 0.01016 0.00000 0.00000 0.00000 + C 5.35630 0.15464 10.65477 -0.02053 -0.01350 -0.00459 -0.84054 583.52657 935.85612 0.01801 0.00000 0.00000 0.00000 + C 3.23877 1.38102 10.43025 -0.06138 0.01856 -0.01293 651.53325 -577.31913 483.50333 -0.00505 0.00000 0.00000 0.00000 + C 4.60611 1.34620 10.61453 0.03351 0.03077 -0.00094 -608.55297 411.39135 -190.25390 0.00728 0.00000 0.00000 0.00000 + C 6.02328 2.30118 -0.53135 0.00375 -0.00053 0.01243 -145.06440 -445.18628 -452.53756 -0.02189 0.00000 0.00000 0.00000 + C 0.32165 2.26518 -0.35564 0.02731 -0.00209 -0.00307 214.21301 969.10531 551.72812 0.00250 0.00000 0.00000 0.00000 + C 6.72770 3.56654 -0.39621 0.00688 -0.06897 -0.00833 -275.68934 -20.08006 -597.48035 0.00476 0.00000 0.00000 0.00000 + C -0.36595 3.46101 -0.35901 -0.00562 0.06861 0.00740 -131.89883 243.19918 -773.13618 -0.00456 0.00000 0.00000 0.00000 + C 2.48582 2.65155 10.29123 0.03113 -0.01580 0.02954 -1.49586 -32.73364 -66.49584 -0.03075 0.00000 0.00000 0.00000 + C 5.34497 2.58391 10.68561 -0.03115 0.01767 -0.01713 217.33831 712.85982 -740.56798 -0.00772 0.00000 0.00000 0.00000 + C 3.24266 3.90058 10.41913 -0.01673 -0.05900 -0.00537 450.95058 -444.79938 -3.72441 0.01023 0.00000 0.00000 0.00000 + C 4.66408 3.84191 10.58069 -0.01550 -0.00657 0.00428 -421.68863 6.86535 293.38149 -0.00888 0.00000 0.00000 0.00000 + C 1.74914 -0.15747 -0.51849 0.03558 0.01056 -0.00269 676.22985 624.88981 -947.18591 -0.01052 0.00000 0.00000 0.00000 + C 4.60338 -0.11634 -0.66339 -0.00492 -0.03649 0.01150 -101.47290 151.24587 740.94925 -0.01815 0.00000 0.00000 0.00000 + C 2.47480 1.11433 -0.62835 -0.02690 -0.04157 0.01030 -642.03148 -1298.03349 -205.48718 0.00201 0.00000 0.00000 0.00000 + C 3.87169 1.08155 -0.70523 0.02415 0.01968 0.00643 876.57642 335.66293 -344.34050 0.01254 0.00000 0.00000 0.00000 + C 6.73993 0.18447 10.62440 0.05040 -0.02265 -0.00397 77.27668 -546.20934 -390.33028 -0.00496 0.00000 0.00000 0.00000 + C 1.07018 0.14312 10.41767 0.00147 0.02211 -0.00949 259.24744 606.29620 1051.99898 -0.00959 0.00000 0.00000 0.00000 + C 7.45228 1.41582 10.54399 0.00169 -0.02279 0.00045 455.70357 116.40405 -2028.85086 0.01183 0.00000 0.00000 0.00000 + C 0.34329 1.38276 10.38373 0.01377 0.00745 0.01360 -169.39732 473.42400 915.74138 -0.01554 0.00000 0.00000 0.00000 + C 1.76446 2.31849 -0.50310 -0.01124 -0.01474 -0.00255 -274.98980 464.52825 -66.31866 -0.00089 0.00000 0.00000 0.00000 + C 4.59370 2.31855 -0.64561 0.01172 -0.00733 -0.00016 -603.45473 -1048.61773 -226.24582 0.00175 0.00000 0.00000 0.00000 + C 2.49165 3.51690 -0.59039 -0.03783 0.03381 0.00427 -448.00917 -363.69174 1120.14412 0.00721 0.00000 0.00000 0.00000 + C 3.88013 3.54505 -0.64628 0.03084 0.00922 -0.00524 -226.49828 42.22561 1496.77003 0.00488 0.00000 0.00000 0.00000 + C 6.73224 2.62245 10.61036 0.04002 0.00985 0.00109 190.43918 -147.20577 506.08712 0.01067 0.00000 0.00000 0.00000 + C 1.05059 2.63683 10.37053 0.03014 -0.03059 -0.00503 338.17870 33.76378 -619.44607 0.00513 0.00000 0.00000 0.00000 + C 7.50462 3.84392 10.55560 -0.06370 0.01968 0.01164 405.79243 -598.37420 118.05224 -0.01984 0.00000 0.00000 0.00000 + C 0.37288 3.84424 10.50108 -0.00380 0.00726 -0.01401 51.76055 104.24817 695.98514 0.02901 0.00000 0.00000 0.00000 +32 +time= 726.000 (fs) Energy= -186.54853 (Hartree) Temperature= 541.816 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.02112 -0.17377 -0.46134 -0.01632 0.03437 -0.01085 -590.58659 -889.58181 96.65060 0.01349 0.00000 0.00000 0.00000 + C 0.35893 -0.16428 -0.34651 -0.01045 -0.03680 -0.00793 -753.34020 150.18087 -194.58692 -0.00214 0.00000 0.00000 0.00000 + C 6.73530 1.04410 -0.40551 -0.00907 0.02329 -0.00183 -405.75010 1178.43630 218.42796 -0.00180 0.00000 0.00000 0.00000 + C -0.37003 1.03106 -0.29169 0.00088 0.01562 -0.01200 -401.87596 -168.46538 -1175.33176 0.00557 0.00000 0.00000 0.00000 + C 2.50438 0.14207 10.35120 0.00002 0.03833 0.01542 1158.84647 -348.98634 -276.10759 0.00778 0.00000 0.00000 0.00000 + C 5.35544 0.15992 10.66394 -0.02024 -0.01712 -0.00742 -85.69431 527.68856 916.89984 0.01347 0.00000 0.00000 0.00000 + C 3.24275 1.37601 10.43455 -0.06690 0.02263 -0.01546 397.77785 -500.59381 430.08507 -0.00181 0.00000 0.00000 0.00000 + C 4.60141 1.35159 10.61259 0.04547 0.02932 0.00080 -469.96871 538.60660 -194.11216 0.00931 0.00000 0.00000 0.00000 + C 6.02198 2.29670 -0.53536 0.00097 0.00386 0.01276 -129.54299 -447.40445 -401.09304 -0.01925 0.00000 0.00000 0.00000 + C 0.32493 2.27479 -0.35025 0.02142 -0.01162 -0.00645 327.16537 960.45174 539.07030 0.00144 0.00000 0.00000 0.00000 + C 6.72523 3.56348 -0.40253 0.00683 -0.06806 -0.00779 -247.20891 -305.26543 -631.88283 0.00461 0.00000 0.00000 0.00000 + C -0.36751 3.46628 -0.36643 -0.00624 0.06661 0.00924 -155.12465 526.86844 -742.52110 -0.00227 0.00000 0.00000 0.00000 + C 2.48709 2.65057 10.29178 0.03192 -0.01939 0.02893 127.21429 -98.06691 55.68297 -0.03230 0.00000 0.00000 0.00000 + C 5.34586 2.59177 10.67749 -0.03088 0.01143 -0.01431 88.57250 785.91142 -811.34295 -0.00891 0.00000 0.00000 0.00000 + C 3.24648 3.89369 10.41887 -0.02074 -0.05568 -0.00567 381.80041 -688.76599 -25.87190 0.01301 0.00000 0.00000 0.00000 + C 4.65922 3.84171 10.58381 -0.00660 -0.00161 0.00459 -485.75683 -20.31400 311.11541 -0.00590 0.00000 0.00000 0.00000 + C 1.75738 -0.15078 -0.52807 0.01652 -0.00028 0.00325 823.36009 668.55454 -958.26357 -0.00821 0.00000 0.00000 0.00000 + C 4.60216 -0.11634 -0.65551 -0.00410 -0.03978 0.01068 -121.78178 0.36517 788.54992 -0.01436 0.00000 0.00000 0.00000 + C 2.46727 1.09963 -0.62998 -0.01258 -0.02031 0.00848 -753.24651 -1469.92461 -162.84989 -0.00182 0.00000 0.00000 0.00000 + C 3.88146 1.08572 -0.70841 0.00406 0.00824 0.00766 976.43152 417.03052 -317.71930 0.01304 0.00000 0.00000 0.00000 + C 6.74279 0.17807 10.62033 0.04743 -0.01609 -0.00427 285.67829 -639.86027 -406.71846 -0.00785 0.00000 0.00000 0.00000 + C 1.07283 0.15009 10.42780 0.00365 0.01520 -0.01087 265.32837 697.70536 1012.79525 -0.01380 0.00000 0.00000 0.00000 + C 7.45690 1.41604 10.52372 -0.00621 -0.02597 0.00817 462.71899 22.15963 -2026.94748 0.01146 0.00000 0.00000 0.00000 + C 0.34217 1.38780 10.39345 0.02090 0.00413 0.00836 -112.45228 504.20005 971.98969 -0.01084 0.00000 0.00000 0.00000 + C 1.76125 2.32252 -0.50387 -0.01006 -0.02566 -0.00097 -321.44512 403.56779 -76.80847 -0.00097 0.00000 0.00000 0.00000 + C 4.58815 2.30776 -0.64788 0.01805 0.00877 0.00186 -554.98602 -1078.93275 -226.85546 0.00318 0.00000 0.00000 0.00000 + C 2.48561 3.51466 -0.57901 -0.02664 0.03815 0.00104 -604.38089 -223.93624 1137.85281 0.00969 0.00000 0.00000 0.00000 + C 3.87914 3.54585 -0.63153 0.02644 0.00371 -0.00753 -98.97829 80.34624 1475.16252 -0.00020 0.00000 0.00000 0.00000 + C 6.73580 2.62139 10.61547 0.03677 0.00858 -0.00323 355.90823 -106.47541 510.63262 0.01005 0.00000 0.00000 0.00000 + C 1.05522 2.63590 10.36412 0.02616 -0.02432 -0.00109 462.79741 -92.72647 -640.21917 0.00497 0.00000 0.00000 0.00000 + C 7.50604 3.83875 10.55726 -0.06300 0.02272 0.01241 142.43744 -517.02582 166.22541 -0.01579 0.00000 0.00000 0.00000 + C 0.37324 3.84558 10.50746 0.00232 0.00787 -0.01618 36.08293 134.25244 638.09169 0.02714 0.00000 0.00000 0.00000 +32 +time= 727.000 (fs) Energy= -186.55102 (Hartree) Temperature= 565.207 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.01454 -0.18124 -0.46083 -0.00781 0.04395 -0.00980 -658.03592 -747.50107 51.79871 0.01038 0.00000 0.00000 0.00000 + C 0.35096 -0.16430 -0.34878 -0.00058 -0.03179 -0.01134 -796.50872 -2.00659 -227.36280 -0.00488 0.00000 0.00000 0.00000 + C 6.73087 1.05684 -0.40340 -0.00954 0.00269 -0.00421 -443.21065 1274.71267 210.87514 -0.00182 0.00000 0.00000 0.00000 + C -0.37401 1.03002 -0.30394 0.00366 0.02468 -0.00830 -398.20363 -103.89353 -1224.93289 0.00559 0.00000 0.00000 0.00000 + C 2.51597 0.14017 10.34908 -0.01041 0.03607 0.01753 1158.97532 -190.52649 -212.31208 0.00505 0.00000 0.00000 0.00000 + C 5.35375 0.16449 10.67280 -0.01766 -0.01927 -0.01025 -169.36341 456.88365 886.23574 0.00820 0.00000 0.00000 0.00000 + C 3.24396 1.37194 10.43821 -0.06685 0.02594 -0.01702 121.22386 -407.03180 366.20365 0.00170 0.00000 0.00000 0.00000 + C 4.59859 1.35819 10.61068 0.05305 0.02652 0.00193 -281.93329 659.80657 -190.76556 0.01041 0.00000 0.00000 0.00000 + C 6.02073 2.29239 -0.53884 -0.00206 0.00839 0.01274 -125.51047 -431.45806 -348.30903 -0.01557 0.00000 0.00000 0.00000 + C 0.32908 2.28391 -0.34513 0.01402 -0.01874 -0.00988 415.73652 912.39606 512.42095 0.00031 0.00000 0.00000 0.00000 + C 6.72304 3.55762 -0.40917 0.00553 -0.06181 -0.00712 -218.93242 -586.66684 -664.06407 0.00376 0.00000 0.00000 0.00000 + C -0.36931 3.47430 -0.37347 -0.00594 0.05982 0.01086 -180.87562 802.25017 -704.29364 -0.00001 0.00000 0.00000 0.00000 + C 2.48969 2.64878 10.29354 0.03080 -0.02266 0.02770 259.23528 -178.26956 175.33303 -0.03207 0.00000 0.00000 0.00000 + C 5.34547 2.60010 10.66879 -0.02721 0.00489 -0.01130 -39.05721 833.15138 -870.48060 -0.00943 0.00000 0.00000 0.00000 + C 3.24944 3.88450 10.41838 -0.02437 -0.04872 -0.00568 296.07153 -919.01014 -49.30839 0.01475 0.00000 0.00000 0.00000 + C 4.65409 3.84144 10.58711 0.00136 0.00318 0.00467 -513.00221 -26.98665 330.11419 -0.00220 0.00000 0.00000 0.00000 + C 1.76629 -0.14411 -0.53752 -0.00395 -0.01364 0.00923 891.69223 667.39110 -944.79506 -0.00482 0.00000 0.00000 0.00000 + C 4.60077 -0.11798 -0.64718 -0.00330 -0.04032 0.00961 -138.71297 -164.10641 832.73312 -0.00999 0.00000 0.00000 0.00000 + C 2.45921 1.08409 -0.63126 0.00346 0.00360 0.00645 -805.23135 -1553.92218 -127.75896 -0.00460 0.00000 0.00000 0.00000 + C 3.89139 1.09023 -0.71127 -0.01572 -0.00571 0.00885 993.26568 451.09196 -286.01624 0.01267 0.00000 0.00000 0.00000 + C 6.74761 0.17101 10.61609 0.04030 -0.00908 -0.00430 481.80441 -706.42134 -424.33166 -0.01003 0.00000 0.00000 0.00000 + C 1.07564 0.15770 10.43748 0.00553 0.00758 -0.01211 280.43651 760.53952 967.87772 -0.01705 0.00000 0.00000 0.00000 + C 7.46127 1.41519 10.50379 -0.01263 -0.02743 0.01549 437.06030 -85.21915 -1993.14514 0.01029 0.00000 0.00000 0.00000 + C 0.34191 1.39301 10.40352 0.02705 0.00071 0.00326 -26.02341 521.24534 1006.56696 -0.00569 0.00000 0.00000 0.00000 + C 1.75762 2.32550 -0.50467 -0.00856 -0.03436 0.00055 -363.02775 297.45531 -80.79007 -0.00115 0.00000 0.00000 0.00000 + C 4.58335 2.29733 -0.65007 0.02428 0.02548 0.00403 -480.34687 -1042.70914 -219.13723 0.00461 0.00000 0.00000 0.00000 + C 2.47846 3.51399 -0.56759 -0.01355 0.04008 -0.00224 -714.50150 -66.20409 1142.16014 0.01080 0.00000 0.00000 0.00000 + C 3.87924 3.54681 -0.61709 0.01971 -0.00220 -0.00962 10.36351 95.66947 1444.07045 -0.00528 0.00000 0.00000 0.00000 + C 6.74088 2.62068 10.62044 0.03019 0.00625 -0.00736 507.94853 -71.01731 497.31782 0.00868 0.00000 0.00000 0.00000 + C 1.06093 2.63397 10.35768 0.02092 -0.01637 0.00306 570.98335 -193.28090 -644.68794 0.00448 0.00000 0.00000 0.00000 + C 7.50486 3.83452 10.55944 -0.05747 0.02469 0.01271 -118.02644 -423.12619 217.56807 -0.01078 0.00000 0.00000 0.00000 + C 0.37370 3.84725 10.51317 0.00747 0.00771 -0.01827 45.70683 166.76425 571.21568 0.02370 0.00000 0.00000 0.00000 +32 +time= 728.000 (fs) Energy= -186.55099 (Hartree) Temperature= 573.682 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00764 -0.18690 -0.46071 0.00137 0.04852 -0.00862 -690.30347 -565.80620 11.30189 0.00673 0.00000 0.00000 0.00000 + C 0.34297 -0.16564 -0.35152 0.00775 -0.02382 -0.01432 -798.87730 -133.45241 -274.21979 -0.00734 0.00000 0.00000 0.00000 + C 6.72604 1.06970 -0.40146 -0.00820 -0.01731 -0.00637 -482.62630 1285.83909 193.48330 -0.00126 0.00000 0.00000 0.00000 + C -0.37784 1.03000 -0.31653 0.00616 0.03171 -0.00455 -383.02776 -1.86858 -1259.23239 0.00482 0.00000 0.00000 0.00000 + C 2.52713 0.13975 10.34768 -0.02023 0.03095 0.01933 1115.98450 -41.40668 -139.80517 0.00221 0.00000 0.00000 0.00000 + C 5.35132 0.16826 10.68124 -0.01319 -0.01998 -0.01303 -242.34698 377.18170 843.89086 0.00255 0.00000 0.00000 0.00000 + C 3.24241 1.36894 10.44117 -0.06075 0.02843 -0.01747 -155.14551 -299.81448 295.85494 0.00520 0.00000 0.00000 0.00000 + C 4.59797 1.36588 10.60886 0.05544 0.02246 0.00235 -62.57206 769.44961 -182.77282 0.01043 0.00000 0.00000 0.00000 + C 6.01939 2.28842 -0.54180 -0.00525 0.01288 0.01240 -133.99097 -396.79628 -295.60891 -0.01094 0.00000 0.00000 0.00000 + C 0.33382 2.29226 -0.34041 0.00542 -0.02337 -0.01331 473.73150 834.90061 471.59205 -0.00075 0.00000 0.00000 0.00000 + C 6.72108 3.54920 -0.41611 0.00327 -0.05054 -0.00628 -196.01886 -842.24936 -693.50716 0.00214 0.00000 0.00000 0.00000 + C -0.37137 3.48480 -0.38007 -0.00498 0.04841 0.01225 -205.38656 1049.55101 -659.36870 0.00214 0.00000 0.00000 0.00000 + C 2.49355 2.64606 10.29644 0.02773 -0.02543 0.02589 386.60528 -271.97429 289.89411 -0.03001 0.00000 0.00000 0.00000 + C 5.34395 2.60863 10.65962 -0.02061 -0.00174 -0.00807 -151.52077 853.36392 -917.19748 -0.00917 0.00000 0.00000 0.00000 + C 3.25140 3.87330 10.41765 -0.02702 -0.03834 -0.00531 195.36651 -1120.46742 -72.78532 0.01538 0.00000 0.00000 0.00000 + C 4.64902 3.84130 10.59060 0.00783 0.00760 0.00448 -507.35313 -13.86254 349.44490 0.00189 0.00000 0.00000 0.00000 + C 1.77505 -0.13800 -0.54658 -0.02453 -0.02882 0.01489 875.39944 610.99625 -906.63372 -0.00045 0.00000 0.00000 0.00000 + C 4.59925 -0.12129 -0.63845 -0.00264 -0.03808 0.00825 -152.31081 -330.83746 872.46274 -0.00525 0.00000 0.00000 0.00000 + C 2.45131 1.06870 -0.63227 0.01990 0.02894 0.00437 -790.89846 -1539.06248 -101.07451 -0.00616 0.00000 0.00000 0.00000 + C 3.90067 1.09450 -0.71376 -0.03359 -0.02083 0.00995 928.31622 427.47917 -249.42582 0.01141 0.00000 0.00000 0.00000 + C 6.75409 0.16357 10.61167 0.02975 -0.00171 -0.00402 648.48355 -743.96466 -442.09028 -0.01133 0.00000 0.00000 0.00000 + C 1.07867 0.16562 10.44666 0.00703 -0.00029 -0.01319 303.33526 791.86861 917.83391 -0.01920 0.00000 0.00000 0.00000 + C 7.46512 1.41320 10.48450 -0.01697 -0.02714 0.02224 384.87629 -198.63481 -1929.09048 0.00828 0.00000 0.00000 0.00000 + C 0.34276 1.39825 10.41372 0.03160 -0.00269 -0.00165 85.84594 524.18423 1020.04528 -0.00044 0.00000 0.00000 0.00000 + C 1.75363 2.32705 -0.50546 -0.00633 -0.04004 0.00192 -398.38110 155.36315 -78.49891 -0.00148 0.00000 0.00000 0.00000 + C 4.57955 2.28796 -0.65209 0.02975 0.04135 0.00621 -379.93032 -937.38953 -202.46150 0.00588 0.00000 0.00000 0.00000 + C 2.47076 3.51499 -0.55626 0.00002 0.03907 -0.00540 -770.50154 99.49232 1132.92170 0.01043 0.00000 0.00000 0.00000 + C 3.88016 3.54767 -0.60305 0.01152 -0.00805 -0.01151 91.89995 86.55838 1404.30859 -0.00993 0.00000 0.00000 0.00000 + C 6.74721 2.62022 10.62511 0.02092 0.00301 -0.01129 632.78789 -45.20731 466.91618 0.00674 0.00000 0.00000 0.00000 + C 1.06751 2.63136 10.35136 0.01486 -0.00747 0.00728 657.53240 -260.98958 -632.00818 0.00371 0.00000 0.00000 0.00000 + C 7.50131 3.83131 10.56214 -0.04743 0.02547 0.01256 -355.58669 -321.06939 270.14421 -0.00514 0.00000 0.00000 0.00000 + C 0.37446 3.84923 10.51813 0.01123 0.00694 -0.02022 76.61386 198.62540 495.68648 0.01891 0.00000 0.00000 0.00000 +32 +time= 729.000 (fs) Energy= -186.54831 (Hartree) Temperature= 564.681 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00079 -0.19055 -0.46096 0.01070 0.04849 -0.00740 -684.62922 -365.21772 -24.30590 0.00276 0.00000 0.00000 0.00000 + C 0.33531 -0.16796 -0.35486 0.01443 -0.01316 -0.01677 -766.81081 -231.92709 -333.39313 -0.00926 0.00000 0.00000 0.00000 + C 6.72087 1.08185 -0.39979 -0.00521 -0.03583 -0.00825 -516.51976 1214.25567 167.16471 -0.00038 0.00000 0.00000 0.00000 + C -0.38141 1.03129 -0.32931 0.00819 0.03633 -0.00091 -357.55349 129.21103 -1278.01067 0.00320 0.00000 0.00000 0.00000 + C 2.53745 0.14062 10.34708 -0.02920 0.02338 0.02073 1032.34623 86.53646 -59.83622 -0.00056 0.00000 0.00000 0.00000 + C 5.34836 0.17121 10.68914 -0.00746 -0.01927 -0.01573 -296.84530 294.55948 790.03870 -0.00318 0.00000 0.00000 0.00000 + C 3.23835 1.36712 10.44341 -0.04893 0.03004 -0.01690 -406.29976 -182.27600 223.65396 0.00845 0.00000 0.00000 0.00000 + C 4.59963 1.37451 10.60713 0.05260 0.01711 0.00215 166.67349 862.31544 -173.03570 0.00942 0.00000 0.00000 0.00000 + C 6.01783 2.28498 -0.54424 -0.00841 0.01705 0.01177 -155.68183 -343.55594 -244.32181 -0.00549 0.00000 0.00000 0.00000 + C 0.33878 2.29964 -0.33625 -0.00397 -0.02575 -0.01660 496.17948 738.26126 416.60401 -0.00162 0.00000 0.00000 0.00000 + C 6.71926 3.53868 -0.42330 0.00057 -0.03515 -0.00523 -182.47706 -1051.22817 -719.43111 -0.00014 0.00000 0.00000 0.00000 + C -0.37363 3.49730 -0.38615 -0.00382 0.03309 0.01341 -225.94535 1249.68925 -608.69124 0.00418 0.00000 0.00000 0.00000 + C 2.49857 2.64229 10.30041 0.02269 -0.02749 0.02358 501.28350 -377.14607 396.97790 -0.02624 0.00000 0.00000 0.00000 + C 5.34159 2.61709 10.65011 -0.01178 -0.00812 -0.00470 -236.70553 846.17987 -950.54084 -0.00811 0.00000 0.00000 0.00000 + C 3.25223 3.86051 10.41670 -0.02814 -0.02511 -0.00450 83.69451 -1278.98595 -94.70848 0.01498 0.00000 0.00000 0.00000 + C 4.64427 3.84147 10.59428 0.01240 0.01143 0.00394 -474.95524 17.55791 367.98839 0.00599 0.00000 0.00000 0.00000 + C 1.78279 -0.13308 -0.55503 -0.04372 -0.04418 0.01997 774.00429 491.84068 -845.02311 0.00450 0.00000 0.00000 0.00000 + C 4.59762 -0.12617 -0.62939 -0.00223 -0.03325 0.00666 -163.21797 -488.28320 906.59414 -0.00030 0.00000 0.00000 0.00000 + C 2.44422 1.05451 -0.63310 0.03526 0.05366 0.00240 -708.58343 -1419.40361 -82.98137 -0.00663 0.00000 0.00000 0.00000 + C 3.90857 1.09792 -0.71584 -0.04829 -0.03518 0.01111 789.44111 341.35742 -208.25566 0.00935 0.00000 0.00000 0.00000 + C 6.76181 0.15606 10.60708 0.01676 0.00591 -0.00336 771.50844 -751.03872 -458.67936 -0.01165 0.00000 0.00000 0.00000 + C 1.08199 0.17352 10.45529 0.00809 -0.00801 -0.01412 332.43321 790.67090 863.33311 -0.02017 0.00000 0.00000 0.00000 + C 7.46827 1.41009 10.46613 -0.01887 -0.02524 0.02837 314.72937 -310.85981 -1837.09865 0.00545 0.00000 0.00000 0.00000 + C 0.34493 1.40338 10.42385 0.03396 -0.00593 -0.00625 216.53754 513.05967 1013.26435 0.00454 0.00000 0.00000 0.00000 + C 1.74939 2.32695 -0.50616 -0.00294 -0.04223 0.00307 -424.52522 -10.20591 -70.53202 -0.00191 0.00000 0.00000 0.00000 + C 4.57698 2.28029 -0.65386 0.03351 0.05466 0.00832 -256.92097 -766.45530 -176.73570 0.00678 0.00000 0.00000 0.00000 + C 2.46305 3.51760 -0.54515 0.01261 0.03488 -0.00834 -770.41494 261.01744 1110.61613 0.00873 0.00000 0.00000 0.00000 + C 3.88156 3.54820 -0.58948 0.00288 -0.01347 -0.01320 139.55400 53.24706 1356.74681 -0.01377 0.00000 0.00000 0.00000 + C 6.75440 2.61990 10.62932 0.00988 -0.00088 -0.01499 719.28948 -32.78572 420.25494 0.00445 0.00000 0.00000 0.00000 + C 1.07470 2.62844 10.34534 0.00839 0.00159 0.01142 719.01328 -291.90384 -601.86164 0.00272 0.00000 0.00000 0.00000 + C 7.49579 3.82915 10.56536 -0.03361 0.02493 0.01191 -551.65587 -215.79179 322.09482 0.00078 0.00000 0.00000 0.00000 + C 0.37569 3.85150 10.52225 0.01343 0.00573 -0.02189 123.05384 227.30531 412.11066 0.01312 0.00000 0.00000 0.00000 +32 +time= 730.000 (fs) Energy= -186.54338 (Hartree) Temperature= 539.051 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.99439 -0.19220 -0.46150 0.01955 0.04474 -0.00624 -640.34152 -164.73039 -54.83913 -0.00132 0.00000 0.00000 0.00000 + C 0.32824 -0.17082 -0.35888 0.01964 -0.00041 -0.01867 -707.12553 -286.35831 -402.68872 -0.01035 0.00000 0.00000 0.00000 + C 6.71549 1.09251 -0.39846 -0.00098 -0.05199 -0.00990 -538.04209 1066.10500 133.08552 0.00045 0.00000 0.00000 0.00000 + C -0.38465 1.03409 -0.34213 0.00968 0.03851 0.00252 -323.66379 279.40466 -1281.72615 0.00083 0.00000 0.00000 0.00000 + C 2.54657 0.14245 10.34734 -0.03712 0.01413 0.02171 911.63512 183.21655 25.93694 -0.00318 0.00000 0.00000 0.00000 + C 5.34508 0.17336 10.69639 -0.00118 -0.01731 -0.01833 -327.64149 214.86905 725.02602 -0.00874 0.00000 0.00000 0.00000 + C 3.23226 1.36654 10.44494 -0.03256 0.03048 -0.01542 -608.58615 -58.07952 153.84152 0.01128 0.00000 0.00000 0.00000 + C 4.60347 1.38384 10.60548 0.04531 0.01060 0.00144 384.19081 933.06401 -164.08588 0.00760 0.00000 0.00000 0.00000 + C 6.01593 2.28225 -0.54620 -0.01128 0.02045 0.01093 -190.42175 -273.06549 -195.59817 0.00060 0.00000 0.00000 0.00000 + C 0.34358 2.30596 -0.33277 -0.01353 -0.02626 -0.01971 479.79992 631.81434 348.00262 -0.00226 0.00000 0.00000 0.00000 + C 6.71746 3.52672 -0.43071 -0.00194 -0.01685 -0.00392 -180.08625 -1196.54109 -741.01611 -0.00283 0.00000 0.00000 0.00000 + C -0.37604 3.51116 -0.39169 -0.00295 0.01478 0.01426 -241.69307 1386.48522 -553.22299 0.00609 0.00000 0.00000 0.00000 + C 2.50452 2.63738 10.30535 0.01581 -0.02849 0.02079 595.12196 -490.79559 494.51501 -0.02094 0.00000 0.00000 0.00000 + C 5.33873 2.62522 10.64041 -0.00165 -0.01392 -0.00123 -285.38920 812.58703 -969.93414 -0.00626 0.00000 0.00000 0.00000 + C 3.25191 3.84668 10.41557 -0.02726 -0.00980 -0.00325 -32.62102 -1382.82161 -113.28652 0.01369 0.00000 0.00000 0.00000 + C 4.64004 3.84212 10.59812 0.01489 0.01446 0.00303 -423.63910 64.79798 384.31853 0.00971 0.00000 0.00000 0.00000 + C 1.78872 -0.12999 -0.56266 -0.05989 -0.05726 0.02421 593.27110 309.15909 -762.43202 0.00934 0.00000 0.00000 0.00000 + C 4.59589 -0.13243 -0.62005 -0.00206 -0.02638 0.00488 -172.40446 -625.76673 934.16293 0.00473 0.00000 0.00000 0.00000 + C 2.43859 1.04253 -0.63383 0.04790 0.07499 0.00080 -562.77881 -1197.52503 -73.01217 -0.00640 0.00000 0.00000 0.00000 + C 3.91447 1.09987 -0.71747 -0.05870 -0.04650 0.01234 589.83041 195.90478 -162.28862 0.00666 0.00000 0.00000 0.00000 + C 6.77022 0.14879 10.60235 0.00247 0.01363 -0.00236 840.84890 -726.59954 -472.50931 -0.01096 0.00000 0.00000 0.00000 + C 1.08565 0.18110 10.46334 0.00872 -0.01519 -0.01487 365.89632 757.53333 804.99869 -0.01996 0.00000 0.00000 0.00000 + C 7.47064 1.40594 10.44893 -0.01825 -0.02189 0.03390 236.72135 -415.23569 -1719.77837 0.00191 0.00000 0.00000 0.00000 + C 0.34850 1.40827 10.43373 0.03386 -0.00897 -0.01054 356.97386 488.54049 987.45272 0.00893 0.00000 0.00000 0.00000 + C 1.74502 2.32510 -0.50674 0.00168 -0.04089 0.00401 -436.65751 -184.79733 -57.79009 -0.00231 0.00000 0.00000 0.00000 + C 4.57580 2.27489 -0.65528 0.03471 0.06361 0.01021 -118.34784 -540.47528 -142.29203 0.00707 0.00000 0.00000 0.00000 + C 2.45587 3.52165 -0.53439 0.02318 0.02752 -0.01100 -718.23355 405.24389 1076.18320 0.00618 0.00000 0.00000 0.00000 + C 3.88307 3.54818 -0.57646 -0.00532 -0.01806 -0.01470 151.46939 -2.42577 1302.23235 -0.01647 0.00000 0.00000 0.00000 + C 6.76200 2.61953 10.63290 -0.00178 -0.00511 -0.01834 760.16747 -36.44263 358.32669 0.00201 0.00000 0.00000 0.00000 + C 1.08223 2.62559 10.33979 0.00194 0.01014 0.01533 753.74158 -285.33931 -554.61997 0.00152 0.00000 0.00000 0.00000 + C 7.48889 3.82802 10.56907 -0.01718 0.02302 0.01081 -690.58823 -112.70632 371.38839 0.00662 0.00000 0.00000 0.00000 + C 0.37748 3.85401 10.52547 0.01420 0.00424 -0.02316 178.59318 250.98021 321.64924 0.00676 0.00000 0.00000 0.00000 +32 +time= 731.000 (fs) Energy= -186.53718 (Hartree) Temperature= 501.481 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.98879 -0.19200 -0.46231 0.02723 0.03838 -0.00527 -559.48439 20.24471 -80.58952 -0.00524 0.00000 0.00000 0.00000 + C 0.32198 -0.17370 -0.36368 0.02366 0.01340 -0.02006 -625.90164 -288.06509 -479.81856 -0.01046 0.00000 0.00000 0.00000 + C 6.71007 1.10102 -0.39754 0.00384 -0.06488 -0.01142 -542.07153 851.13183 92.21898 0.00092 0.00000 0.00000 0.00000 + C -0.38749 1.03847 -0.35484 0.01053 0.03832 0.00568 -283.62042 438.61340 -1271.22995 -0.00204 0.00000 0.00000 0.00000 + C 2.55415 0.14487 10.34850 -0.04365 0.00411 0.02224 758.18805 241.64178 115.74066 -0.00561 0.00000 0.00000 0.00000 + C 5.34175 0.17479 10.70288 0.00500 -0.01422 -0.02070 -332.51687 143.29486 649.31072 -0.01393 0.00000 0.00000 0.00000 + C 3.22483 1.36722 10.44585 -0.01330 0.02924 -0.01325 -743.19415 67.94668 90.14073 0.01355 0.00000 0.00000 0.00000 + C 4.60919 1.39361 10.60390 0.03486 0.00304 0.00044 571.53528 976.90184 -158.06230 0.00531 0.00000 0.00000 0.00000 + C 6.01356 2.28037 -0.54770 -0.01351 0.02247 0.00997 -237.03677 -188.50604 -150.36445 0.00708 0.00000 0.00000 0.00000 + C 0.34782 2.31119 -0.33010 -0.02258 -0.02543 -0.02251 423.88144 523.24006 266.57396 -0.00269 0.00000 0.00000 0.00000 + C 6.71558 3.51406 -0.43828 -0.00369 0.00291 -0.00239 -188.11721 -1266.20798 -757.16974 -0.00557 0.00000 0.00000 0.00000 + C -0.37858 3.52564 -0.39663 -0.00278 -0.00508 0.01483 -253.89113 1447.60514 -494.18775 0.00784 0.00000 0.00000 0.00000 + C 2.51112 2.63130 10.31116 0.00737 -0.02795 0.01764 660.50000 -608.59152 580.53353 -0.01442 0.00000 0.00000 0.00000 + C 5.33581 2.63277 10.63066 0.00881 -0.01867 0.00218 -292.21024 755.03861 -974.96277 -0.00377 0.00000 0.00000 0.00000 + C 3.25045 3.83245 10.41430 -0.02426 0.00667 -0.00157 -145.31572 -1423.32672 -126.68104 0.01169 0.00000 0.00000 0.00000 + C 4.63641 3.84337 10.60209 0.01538 0.01647 0.00180 -362.04990 124.57632 396.89397 0.01275 0.00000 0.00000 0.00000 + C 1.79218 -0.12927 -0.56928 -0.07142 -0.06507 0.02738 345.64887 72.41560 -662.26834 0.01334 0.00000 0.00000 0.00000 + C 4.59409 -0.13978 -0.61050 -0.00204 -0.01804 0.00303 -180.89934 -734.84838 954.38881 0.00970 0.00000 0.00000 0.00000 + C 2.43494 1.03366 -0.63452 0.05613 0.08980 -0.00031 -364.71987 -887.49106 -69.65765 -0.00592 0.00000 0.00000 0.00000 + C 3.91794 1.09991 -0.71858 -0.06423 -0.05301 0.01372 347.13371 3.63948 -111.19770 0.00349 0.00000 0.00000 0.00000 + C 6.77873 0.14209 10.59753 -0.01207 0.02114 -0.00109 851.06983 -670.23998 -482.18624 -0.00928 0.00000 0.00000 0.00000 + C 1.08967 0.18805 10.47077 0.00894 -0.02154 -0.01548 401.96750 694.72664 743.57684 -0.01861 0.00000 0.00000 0.00000 + C 7.47225 1.40088 10.43314 -0.01527 -0.01730 0.03891 161.26541 -505.75915 -1579.55357 -0.00215 0.00000 0.00000 0.00000 + C 0.35347 1.41278 10.44317 0.03131 -0.01168 -0.01447 496.98305 451.45024 943.95727 0.01244 0.00000 0.00000 0.00000 + C 1.74072 2.32156 -0.50715 0.00736 -0.03641 0.00476 -429.70777 -353.85259 -41.13945 -0.00250 0.00000 0.00000 0.00000 + C 4.57605 2.27211 -0.65628 0.03261 0.06676 0.01175 25.17093 -277.49661 -100.03082 0.00654 0.00000 0.00000 0.00000 + C 2.44965 3.52684 -0.52408 0.03096 0.01743 -0.01324 -622.38813 519.00876 1030.74889 0.00337 0.00000 0.00000 0.00000 + C 3.88437 3.54741 -0.56404 -0.01235 -0.02151 -0.01601 129.48968 -77.08293 1241.50209 -0.01787 0.00000 0.00000 0.00000 + C 6.76953 2.61896 10.63572 -0.01301 -0.00918 -0.02135 752.80685 -57.57102 282.55423 -0.00037 0.00000 0.00000 0.00000 + C 1.08985 2.62315 10.33488 -0.00417 0.01755 0.01889 761.78674 -243.40608 -491.16539 0.00013 0.00000 0.00000 0.00000 + C 7.48127 3.82785 10.57323 0.00052 0.01966 0.00936 -761.61606 -17.53537 416.16635 0.01201 0.00000 0.00000 0.00000 + C 0.37985 3.85670 10.52773 0.01374 0.00261 -0.02396 237.31379 268.50455 225.95822 0.00027 0.00000 0.00000 0.00000 +32 +time= 732.000 (fs) Energy= -186.53093 (Hartree) Temperature= 459.508 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.98432 -0.19021 -0.46333 0.03313 0.03039 -0.00446 -446.88671 178.91943 -102.29344 -0.00876 0.00000 0.00000 0.00000 + C 0.31670 -0.17603 -0.36931 0.02665 0.02700 -0.02098 -528.06326 -232.64287 -562.67794 -0.00955 0.00000 0.00000 0.00000 + C 6.70481 1.10685 -0.39709 0.00853 -0.07365 -0.01290 -526.17301 582.87026 45.05166 0.00079 0.00000 0.00000 0.00000 + C -0.38989 1.04445 -0.36732 0.01069 0.03596 0.00855 -240.07495 597.06177 -1247.67340 -0.00502 0.00000 0.00000 0.00000 + C 2.55993 0.14745 10.35058 -0.04847 -0.00563 0.02235 577.71905 258.62852 207.74951 -0.00784 0.00000 0.00000 0.00000 + C 5.33864 0.17563 10.70852 0.01064 -0.01030 -0.02286 -311.82354 84.49386 563.78507 -0.01856 0.00000 0.00000 0.00000 + C 3.21685 1.36911 10.44620 0.00693 0.02579 -0.01065 -798.16665 188.84944 35.42671 0.01519 0.00000 0.00000 0.00000 + C 4.61635 1.40350 10.60234 0.02273 -0.00517 -0.00065 715.67671 989.47702 -156.17728 0.00285 0.00000 0.00000 0.00000 + C 6.01063 2.27941 -0.54879 -0.01465 0.02259 0.00908 -292.88686 -95.60517 -109.09399 0.01355 0.00000 0.00000 0.00000 + C 0.35112 2.31537 -0.32836 -0.03046 -0.02362 -0.02489 330.52799 418.10123 173.57935 -0.00298 0.00000 0.00000 0.00000 + C 6.71354 3.50151 -0.44595 -0.00423 0.02266 -0.00063 -203.35425 -1254.18806 -766.98019 -0.00796 0.00000 0.00000 0.00000 + C -0.38124 3.53990 -0.40096 -0.00338 -0.02495 0.01508 -265.36025 1426.61925 -432.80572 0.00936 0.00000 0.00000 0.00000 + C 2.51803 2.62406 10.31769 -0.00222 -0.02538 0.01423 690.97986 -724.16572 653.52641 -0.00704 0.00000 0.00000 0.00000 + C 5.33325 2.63955 10.62100 0.01875 -0.02203 0.00547 -255.78285 677.86036 -965.87031 -0.00083 0.00000 0.00000 0.00000 + C 3.24800 3.81849 10.41297 -0.01928 0.02322 0.00052 -245.60645 -1395.76261 -133.10062 0.00915 0.00000 0.00000 0.00000 + C 4.63343 3.84530 10.60614 0.01425 0.01727 0.00021 -298.46048 192.67561 404.38926 0.01491 0.00000 0.00000 0.00000 + C 1.79268 -0.13123 -0.57477 -0.07706 -0.06525 0.02942 50.35396 -196.60048 -549.00205 0.01585 0.00000 0.00000 0.00000 + C 4.59219 -0.14787 -0.60083 -0.00211 -0.00899 0.00114 -189.31919 -809.44168 966.98314 0.01435 0.00000 0.00000 0.00000 + C 2.43362 1.02850 -0.63523 0.05876 0.09556 -0.00081 -132.65607 -516.20444 -70.87152 -0.00557 0.00000 0.00000 0.00000 + C 3.91875 1.09776 -0.71912 -0.06466 -0.05367 0.01524 81.59713 -215.51760 -54.40129 0.00003 0.00000 0.00000 0.00000 + C 6.78674 0.13626 10.59267 -0.02579 0.02803 0.00039 801.18511 -582.82790 -486.62907 -0.00676 0.00000 0.00000 0.00000 + C 1.09406 0.19410 10.47757 0.00872 -0.02676 -0.01595 438.94543 605.67195 679.61870 -0.01622 0.00000 0.00000 0.00000 + C 7.47323 1.39511 10.41895 -0.01043 -0.01173 0.04323 98.14184 -577.29976 -1418.60704 -0.00643 0.00000 0.00000 0.00000 + C 0.35973 1.41681 10.45201 0.02655 -0.01394 -0.01795 626.44724 403.17590 884.18246 0.01487 0.00000 0.00000 0.00000 + C 1.73673 2.31652 -0.50737 0.01356 -0.02940 0.00534 -399.28985 -504.39230 -21.39989 -0.00234 0.00000 0.00000 0.00000 + C 4.57765 2.27210 -0.65680 0.02694 0.06360 0.01288 160.00140 -1.46967 -51.38636 0.00517 0.00000 0.00000 0.00000 + C 2.44470 3.53275 -0.51432 0.03568 0.00538 -0.01505 -494.38234 591.05538 976.06897 0.00094 0.00000 0.00000 0.00000 + C 3.88515 3.54575 -0.55229 -0.01765 -0.02360 -0.01716 78.44159 -166.02542 1175.37432 -0.01787 0.00000 0.00000 0.00000 + C 6.77652 2.61800 10.63767 -0.02280 -0.01259 -0.02397 699.02542 -95.52894 194.34879 -0.00255 0.00000 0.00000 0.00000 + C 1.09730 2.62144 10.33075 -0.00966 0.02330 0.02204 744.54760 -170.83795 -412.98269 -0.00140 0.00000 0.00000 0.00000 + C 7.47367 3.82848 10.57778 0.01798 0.01498 0.00762 -759.45243 63.74433 454.92842 0.01657 0.00000 0.00000 0.00000 + C 0.38279 3.85949 10.52899 0.01237 0.00101 -0.02424 294.14883 279.30623 126.94004 -0.00590 0.00000 0.00000 0.00000 +32 +time= 733.000 (fs) Energy= -186.52567 (Hartree) Temperature= 420.947 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.98122 -0.18716 -0.46454 0.03674 0.02158 -0.00388 -309.91289 304.56536 -120.66703 -0.01163 0.00000 0.00000 0.00000 + C 0.31252 -0.17724 -0.37580 0.02849 0.03888 -0.02140 -417.88713 -121.02325 -649.35419 -0.00778 0.00000 0.00000 0.00000 + C 6.69990 1.10963 -0.39717 0.01246 -0.07751 -0.01438 -490.91783 278.36537 -8.24161 -0.00001 0.00000 0.00000 0.00000 + C -0.39185 1.05190 -0.37944 0.01013 0.03167 0.01109 -195.86157 745.71187 -1212.26489 -0.00772 0.00000 0.00000 0.00000 + C 2.56370 0.14981 10.35358 -0.05121 -0.01412 0.02210 377.33013 235.34128 300.19841 -0.00985 0.00000 0.00000 0.00000 + C 5.33596 0.17605 10.71321 0.01539 -0.00584 -0.02473 -267.83326 41.89754 469.31032 -0.02242 0.00000 0.00000 0.00000 + C 3.20915 1.37206 10.44611 0.02637 0.01960 -0.00784 -769.52752 295.45285 -8.55669 0.01615 0.00000 0.00000 0.00000 + C 4.62444 1.41318 10.60075 0.01024 -0.01362 -0.00178 809.64207 968.10259 -158.81838 0.00051 0.00000 0.00000 0.00000 + C 6.00709 2.27939 -0.54950 -0.01428 0.02053 0.00835 -353.44219 -2.20003 -71.51642 0.01953 0.00000 0.00000 0.00000 + C 0.35317 2.31858 -0.32766 -0.03648 -0.02113 -0.02685 204.58105 320.43081 70.71601 -0.00319 0.00000 0.00000 0.00000 + C 6.71133 3.48991 -0.45365 -0.00353 0.04103 0.00125 -220.83364 -1160.51766 -769.52464 -0.00968 0.00000 0.00000 0.00000 + C -0.38403 3.55314 -0.40466 -0.00444 -0.04309 0.01501 -279.34164 1323.46275 -370.41494 0.01052 0.00000 0.00000 0.00000 + C 2.52485 2.61576 10.32482 -0.01228 -0.02027 0.01073 681.80854 -829.11661 712.42818 0.00082 0.00000 0.00000 0.00000 + C 5.33147 2.64542 10.61157 0.02732 -0.02376 0.00846 -178.26546 586.76016 -943.22239 0.00231 0.00000 0.00000 0.00000 + C 3.24474 3.80549 10.41167 -0.01292 0.03868 0.00288 -325.34230 -1299.75173 -130.89589 0.00623 0.00000 0.00000 0.00000 + C 4.63103 3.84794 10.61019 0.01203 0.01668 -0.00166 -239.54028 264.07437 405.29630 0.01612 0.00000 0.00000 0.00000 + C 1.79000 -0.13590 -0.57904 -0.07626 -0.05704 0.03033 -268.27881 -466.39150 -427.29806 0.01652 0.00000 0.00000 0.00000 + C 4.59021 -0.15634 -0.59112 -0.00218 0.00009 -0.00067 -198.03571 -846.62421 971.73386 0.01832 0.00000 0.00000 0.00000 + C 2.43472 1.02729 -0.63597 0.05533 0.09142 -0.00069 110.29373 -121.12887 -74.16310 -0.00551 0.00000 0.00000 0.00000 + C 3.91690 1.09338 -0.71904 -0.06029 -0.04869 0.01679 -185.74941 -437.41465 8.63743 -0.00347 0.00000 0.00000 0.00000 + C 6.79369 0.13159 10.58782 -0.03774 0.03368 0.00193 694.55648 -466.94754 -484.98351 -0.00360 0.00000 0.00000 0.00000 + C 1.09881 0.19905 10.48371 0.00802 -0.03067 -0.01621 475.01163 495.02887 613.71939 -0.01295 0.00000 0.00000 0.00000 + C 7.47378 1.38885 10.40655 -0.00443 -0.00549 0.04683 55.02096 -625.82048 -1239.83249 -0.01062 0.00000 0.00000 0.00000 + C 0.36710 1.42027 10.46011 0.02017 -0.01570 -0.02102 736.23183 345.51672 809.99810 0.01612 0.00000 0.00000 0.00000 + C 1.73330 2.31026 -0.50736 0.01957 -0.02055 0.00584 -343.21866 -625.97787 0.72829 -0.00182 0.00000 0.00000 0.00000 + C 4.58036 2.27471 -0.65678 0.01807 0.05458 0.01358 271.37457 261.48983 1.90513 0.00314 0.00000 0.00000 0.00000 + C 2.44123 3.53889 -0.50518 0.03730 -0.00771 -0.01641 -346.85532 613.27313 913.87716 -0.00069 0.00000 0.00000 0.00000 + C 3.88521 3.54311 -0.54124 -0.02086 -0.02405 -0.01808 5.46219 -263.61060 1104.48919 -0.01654 0.00000 0.00000 0.00000 + C 6.78257 2.61653 10.63862 -0.03039 -0.01490 -0.02614 604.74689 -147.57820 95.27157 -0.00436 0.00000 0.00000 0.00000 + C 1.10434 2.62070 10.32753 -0.01440 0.02705 0.02465 704.59261 -74.50733 -321.79904 -0.00301 0.00000 0.00000 0.00000 + C 7.46682 3.82974 10.58265 0.03382 0.00925 0.00565 -685.10245 125.65110 486.48580 0.01993 0.00000 0.00000 0.00000 + C 0.38625 3.86233 10.52926 0.01029 -0.00058 -0.02393 345.29341 283.48594 26.75812 -0.01137 0.00000 0.00000 0.00000 +32 +time= 734.000 (fs) Energy= -186.52202 (Hartree) Temperature= 391.379 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.97964 -0.18322 -0.46591 0.03774 0.01251 -0.00355 -157.99768 393.80332 -136.69236 -0.01361 0.00000 0.00000 0.00000 + C 0.30952 -0.17684 -0.38318 0.02877 0.04760 -0.02137 -300.09921 39.72789 -737.79707 -0.00547 0.00000 0.00000 0.00000 + C 6.69551 1.10921 -0.39785 0.01527 -0.07607 -0.01588 -439.42343 -42.11277 -67.68600 -0.00142 0.00000 0.00000 0.00000 + C -0.39339 1.06067 -0.39110 0.00893 0.02568 0.01320 -153.98570 876.66235 -1166.39296 -0.00972 0.00000 0.00000 0.00000 + C 2.56536 0.15158 10.35750 -0.05143 -0.02053 0.02152 165.60961 176.96178 391.62000 -0.01161 0.00000 0.00000 0.00000 + C 5.33392 0.17623 10.71688 0.01902 -0.00114 -0.02633 -204.21358 17.74971 367.08343 -0.02534 0.00000 0.00000 0.00000 + C 3.20255 1.37583 10.44570 0.04361 0.01055 -0.00501 -660.50490 376.50223 -40.95651 0.01645 0.00000 0.00000 0.00000 + C 4.63296 1.42230 10.59909 -0.00158 -0.02184 -0.00281 851.97558 911.79282 -166.13337 -0.00156 0.00000 0.00000 0.00000 + C 6.00297 2.28022 -0.54987 -0.01213 0.01635 0.00786 -412.50394 82.66822 -36.97887 0.02451 0.00000 0.00000 0.00000 + C 0.35371 2.32091 -0.32806 -0.04008 -0.01809 -0.02832 53.73191 233.05288 -40.27250 -0.00333 0.00000 0.00000 0.00000 + C 6.70898 3.48000 -0.46129 -0.00179 0.05685 0.00320 -235.43284 -990.88686 -764.34533 -0.01053 0.00000 0.00000 0.00000 + C -0.38701 3.56459 -0.40774 -0.00544 -0.05783 0.01460 -297.71454 1145.32724 -308.30909 0.01111 0.00000 0.00000 0.00000 + C 2.53116 2.60664 10.33238 -0.02205 -0.01232 0.00722 631.01235 -912.92161 756.81945 0.00877 0.00000 0.00000 0.00000 + C 5.33082 2.65030 10.60249 0.03388 -0.02380 0.01111 -65.32233 488.53756 -908.22254 0.00541 0.00000 0.00000 0.00000 + C 3.24096 3.79410 10.41048 -0.00590 0.05204 0.00538 -378.75666 -1139.83202 -118.97155 0.00307 0.00000 0.00000 0.00000 + C 4.62914 3.85127 10.61417 0.00933 0.01471 -0.00371 -189.81656 333.05692 398.47863 0.01641 0.00000 0.00000 0.00000 + C 1.78416 -0.14292 -0.58206 -0.06949 -0.04171 0.03023 -583.59028 -702.23237 -301.85294 0.01539 0.00000 0.00000 0.00000 + C 4.58814 -0.16480 -0.58143 -0.00214 0.00858 -0.00243 -207.04372 -846.25307 968.98733 0.02115 0.00000 0.00000 0.00000 + C 2.43811 1.02985 -0.63674 0.04638 0.07835 -0.00012 339.03803 256.84619 -77.00724 -0.00558 0.00000 0.00000 0.00000 + C 3.91255 1.08699 -0.71825 -0.05178 -0.03922 0.01831 -435.02374 -638.72747 78.09463 -0.00674 0.00000 0.00000 0.00000 + C 6.79907 0.12831 10.58305 -0.04707 0.03739 0.00352 538.53049 -327.70053 -476.96614 -0.00006 0.00000 0.00000 0.00000 + C 1.10389 0.20274 10.48917 0.00675 -0.03312 -0.01640 508.18209 368.23089 546.70992 -0.00898 0.00000 0.00000 0.00000 + C 7.47415 1.38237 10.39609 0.00199 0.00112 0.04967 36.72065 -648.53229 -1046.17986 -0.01437 0.00000 0.00000 0.00000 + C 0.37529 1.42307 10.46734 0.01276 -0.01693 -0.02362 819.61593 280.61384 723.11748 0.01617 0.00000 0.00000 0.00000 + C 1.73068 2.30315 -0.50711 0.02460 -0.01049 0.00627 -262.29462 -710.95431 24.89575 -0.00109 0.00000 0.00000 0.00000 + C 4.58382 2.27958 -0.65620 0.00694 0.04098 0.01391 346.07663 487.15051 58.06233 0.00077 0.00000 0.00000 0.00000 + C 2.43931 3.54470 -0.49672 0.03592 -0.02071 -0.01734 -192.65051 581.38728 846.06692 -0.00136 0.00000 0.00000 0.00000 + C 3.88440 3.53948 -0.53095 -0.02194 -0.02268 -0.01880 -80.80744 -363.02390 1029.75162 -0.01408 0.00000 0.00000 0.00000 + C 6.78736 2.61443 10.63849 -0.03519 -0.01568 -0.02782 479.09394 -209.18424 -12.77922 -0.00571 0.00000 0.00000 0.00000 + C 1.11079 2.62107 10.32534 -0.01834 0.02856 0.02678 645.03902 37.31953 -219.85175 -0.00459 0.00000 0.00000 0.00000 + C 7.46137 3.83138 10.58775 0.04680 0.00311 0.00356 -545.27957 163.89170 509.85886 0.02179 0.00000 0.00000 0.00000 + C 0.39012 3.86514 10.52854 0.00774 -0.00210 -0.02302 387.83501 281.07859 -72.15104 -0.01585 0.00000 0.00000 0.00000 +32 +time= 735.000 (fs) Energy= -186.52008 (Hartree) Temperature= 373.002 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.97962 -0.17877 -0.46742 0.03600 0.00343 -0.00344 -1.95187 445.50194 -151.33868 -0.01451 0.00000 0.00000 0.00000 + C 0.30770 -0.17448 -0.39144 0.02695 0.05196 -0.02085 -181.17368 236.52710 -826.11668 -0.00303 0.00000 0.00000 0.00000 + C 6.69174 1.10564 -0.39918 0.01685 -0.06931 -0.01737 -376.28128 -356.66228 -133.30147 -0.00321 0.00000 0.00000 0.00000 + C -0.39456 1.07050 -0.40222 0.00717 0.01818 0.01483 -117.05972 982.83963 -1111.79196 -0.01073 0.00000 0.00000 0.00000 + C 2.56489 0.15250 10.36230 -0.04890 -0.02449 0.02063 -47.04075 92.06557 480.60288 -0.01304 0.00000 0.00000 0.00000 + C 5.33266 0.17636 10.71947 0.02142 0.00344 -0.02753 -125.58567 13.03385 258.22366 -0.02716 0.00000 0.00000 0.00000 + C 3.19774 1.38003 10.44509 0.05756 -0.00099 -0.00236 -480.21283 420.10543 -61.63166 0.01610 0.00000 0.00000 0.00000 + C 4.64142 1.43051 10.59732 -0.01195 -0.02928 -0.00370 845.42678 821.46383 -177.73768 -0.00325 0.00000 0.00000 0.00000 + C 5.99834 2.28172 -0.54992 -0.00820 0.01056 0.00764 -462.65802 150.26764 -4.46754 0.02802 0.00000 0.00000 0.00000 + C 0.35259 2.32249 -0.32963 -0.04090 -0.01461 -0.02932 -111.97677 158.25749 -157.35511 -0.00340 0.00000 0.00000 0.00000 + C 6.70655 3.47244 -0.46880 0.00055 0.06906 0.00515 -242.86107 -755.86309 -751.09287 -0.01048 0.00000 0.00000 0.00000 + C -0.39021 3.57365 -0.41022 -0.00569 -0.06785 0.01386 -320.20378 906.19259 -247.92884 0.01093 0.00000 0.00000 0.00000 + C 2.53656 2.59700 10.34025 -0.03058 -0.00163 0.00393 539.82440 -963.86192 786.69823 0.01636 0.00000 0.00000 0.00000 + C 5.33156 2.65420 10.59387 0.03791 -0.02233 0.01336 74.73429 390.11416 -862.26544 0.00826 0.00000 0.00000 0.00000 + C 3.23692 3.78485 10.40951 0.00086 0.06229 0.00792 -403.16526 -924.67579 -96.69081 -0.00021 0.00000 0.00000 0.00000 + C 4.62762 3.85520 10.61801 0.00680 0.01144 -0.00588 -151.26403 393.86534 383.16671 0.01586 0.00000 0.00000 0.00000 + C 1.77545 -0.15167 -0.58383 -0.05782 -0.02220 0.02932 -870.90117 -874.69710 -176.85203 0.01283 0.00000 0.00000 0.00000 + C 4.58598 -0.17291 -0.57184 -0.00197 0.01597 -0.00406 -215.88932 -810.81173 958.97908 0.02241 0.00000 0.00000 0.00000 + C 2.44342 1.03566 -0.63752 0.03315 0.05896 0.00086 530.77932 580.77923 -77.46507 -0.00541 0.00000 0.00000 0.00000 + C 3.90606 1.07899 -0.71672 -0.03997 -0.02696 0.01962 -649.10557 -800.89294 153.83774 -0.00955 0.00000 0.00000 0.00000 + C 6.80251 0.12658 10.57842 -0.05312 0.03854 0.00507 343.91155 -173.12970 -462.38998 0.00355 0.00000 0.00000 0.00000 + C 1.10925 0.20505 10.49396 0.00477 -0.03402 -0.01639 536.09284 231.28927 478.93659 -0.00450 0.00000 0.00000 0.00000 + C 7.47460 1.37593 10.38768 0.00813 0.00771 0.05169 44.93394 -643.91389 -840.78030 -0.01740 0.00000 0.00000 0.00000 + C 0.38402 1.42518 10.47359 0.00494 -0.01759 -0.02572 872.37330 210.60275 625.49854 0.01508 0.00000 0.00000 0.00000 + C 1.72907 2.29561 -0.50660 0.02792 0.00015 0.00673 -160.59939 -754.36149 50.84119 -0.00035 0.00000 0.00000 0.00000 + C 4.58757 2.28615 -0.65504 -0.00517 0.02467 0.01394 374.74027 656.54904 115.58562 -0.00155 0.00000 0.00000 0.00000 + C 2.43886 3.54966 -0.48898 0.03178 -0.03247 -0.01790 -44.15886 495.74503 774.41375 -0.00125 0.00000 0.00000 0.00000 + C 3.88268 3.53491 -0.52143 -0.02095 -0.01944 -0.01930 -171.53873 -456.81457 952.03512 -0.01073 0.00000 0.00000 0.00000 + C 6.79070 2.61169 10.63722 -0.03696 -0.01473 -0.02898 333.56941 -274.03990 -127.77814 -0.00651 0.00000 0.00000 0.00000 + C 1.11649 2.62263 10.32424 -0.02140 0.02781 0.02837 569.21320 155.38688 -109.11664 -0.00596 0.00000 0.00000 0.00000 + C 7.45785 3.83315 10.59299 0.05600 -0.00272 0.00135 -351.78609 176.75442 524.58427 0.02193 0.00000 0.00000 0.00000 + C 0.39432 3.86786 10.52687 0.00481 -0.00352 -0.02156 419.81456 272.38320 -167.30248 -0.01912 0.00000 0.00000 0.00000 +32 +time= 736.000 (fs) Energy= -186.51963 (Hartree) Temperature= 365.383 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.98109 -0.17417 -0.46908 0.03162 -0.00545 -0.00346 146.89117 459.66263 -165.54469 -0.01421 0.00000 0.00000 0.00000 + C 0.30701 -0.16996 -0.40056 0.02263 0.05133 -0.01972 -69.75856 451.33842 -912.31401 -0.00080 0.00000 0.00000 0.00000 + C 6.68868 1.09921 -0.40123 0.01745 -0.05764 -0.01868 -306.59874 -643.22056 -205.09226 -0.00508 0.00000 0.00000 0.00000 + C -0.39543 1.08108 -0.41272 0.00486 0.00943 0.01595 -87.40898 1058.01533 -1050.45998 -0.01060 0.00000 0.00000 0.00000 + C 2.56240 0.15240 10.36796 -0.04343 -0.02584 0.01949 -249.20705 -9.18294 565.92223 -0.01396 0.00000 0.00000 0.00000 + C 5.33229 0.17663 10.72091 0.02254 0.00757 -0.02838 -37.02381 27.25457 144.40552 -0.02776 0.00000 0.00000 0.00000 + C 3.19532 1.38419 10.44437 0.06746 -0.01389 0.00004 -242.22901 416.02410 -71.37758 0.01509 0.00000 0.00000 0.00000 + C 4.64938 1.43752 10.59538 -0.02047 -0.03538 -0.00447 796.00279 700.41747 -193.02134 -0.00444 0.00000 0.00000 0.00000 + C 5.99338 2.28366 -0.54965 -0.00268 0.00394 0.00764 -496.56154 193.92244 27.12257 0.02973 0.00000 0.00000 0.00000 + C 0.34978 2.32347 -0.33242 -0.03883 -0.01071 -0.02983 -281.08313 97.84762 -278.57737 -0.00336 0.00000 0.00000 0.00000 + C 6.70414 3.46774 -0.47610 0.00302 0.07683 0.00700 -240.59913 -470.35145 -729.80027 -0.00963 0.00000 0.00000 0.00000 + C -0.39365 3.57991 -0.41213 -0.00471 -0.07223 0.01274 -343.73333 625.65156 -190.61654 0.00984 0.00000 0.00000 0.00000 + C 2.54069 2.58729 10.34828 -0.03702 0.01113 0.00094 413.41029 -970.59118 802.94615 0.02310 0.00000 0.00000 0.00000 + C 5.33388 2.65718 10.58580 0.03905 -0.01971 0.01524 231.46978 297.77844 -807.02081 0.01070 0.00000 0.00000 0.00000 + C 3.23293 3.77818 10.40887 0.00666 0.06880 0.01032 -399.60067 -667.13016 -63.94165 -0.00343 0.00000 0.00000 0.00000 + C 4.62639 3.85962 10.62159 0.00491 0.00717 -0.00806 -123.14106 441.17576 358.87418 0.01454 0.00000 0.00000 0.00000 + C 1.76435 -0.16133 -0.58439 -0.04261 -0.00185 0.02773 -1109.94044 -966.50347 -55.61029 0.00937 0.00000 0.00000 0.00000 + C 4.58374 -0.18035 -0.56241 -0.00165 0.02192 -0.00557 -224.01706 -744.79402 942.21942 0.02183 0.00000 0.00000 0.00000 + C 2.45010 1.04391 -0.63826 0.01719 0.03636 0.00205 667.86058 824.56163 -73.89366 -0.00458 0.00000 0.00000 0.00000 + C 3.89791 1.06986 -0.71437 -0.02573 -0.01367 0.02065 -814.37910 -912.36689 234.96709 -0.01169 0.00000 0.00000 0.00000 + C 6.80375 0.12644 10.57401 -0.05535 0.03678 0.00654 124.27875 -13.78582 -441.42304 0.00691 0.00000 0.00000 0.00000 + C 1.11481 0.20596 10.49808 0.00200 -0.03335 -0.01626 555.82770 90.61111 411.17487 0.00025 0.00000 0.00000 0.00000 + C 7.47538 1.36981 10.38141 0.01342 0.01395 0.05291 78.54575 -612.05370 -627.05346 -0.01956 0.00000 0.00000 0.00000 + C 0.39294 1.42656 10.47878 -0.00276 -0.01776 -0.02730 892.79107 137.86524 519.18643 0.01298 0.00000 0.00000 0.00000 + C 1.72862 2.28807 -0.50582 0.02905 0.01090 0.00712 -45.15580 -753.76804 78.67189 0.00017 0.00000 0.00000 0.00000 + C 4.59110 2.29374 -0.65331 -0.01694 0.00734 0.01378 353.36607 758.54324 173.24432 -0.00353 0.00000 0.00000 0.00000 + C 2.43974 3.55327 -0.48197 0.02515 -0.04198 -0.01812 87.23947 361.49953 700.41012 -0.00072 0.00000 0.00000 0.00000 + C 3.88010 3.52954 -0.51270 -0.01820 -0.01442 -0.01951 -258.15631 -537.21557 872.24512 -0.00675 0.00000 0.00000 0.00000 + C 6.79250 2.60834 10.63474 -0.03559 -0.01205 -0.02957 180.74139 -334.93289 -247.57444 -0.00668 0.00000 0.00000 0.00000 + C 1.12129 2.62533 10.32433 -0.02364 0.02486 0.02943 480.74238 270.37375 8.17746 -0.00693 0.00000 0.00000 0.00000 + C 7.45665 3.83480 10.59829 0.06088 -0.00747 -0.00103 -120.26018 165.51372 530.16555 0.02027 0.00000 0.00000 0.00000 + C 0.39872 3.87044 10.52430 0.00160 -0.00484 -0.01956 439.68670 257.84014 -256.41151 -0.02109 0.00000 0.00000 0.00000 +32 +time= 737.000 (fs) Energy= -186.52032 (Hartree) Temperature= 366.507 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.98387 -0.16980 -0.47087 0.02491 -0.01394 -0.00361 277.64681 437.13008 -179.85018 -0.01273 0.00000 0.00000 0.00000 + C 0.30724 -0.16333 -0.41050 0.01577 0.04581 -0.01794 23.80529 663.53745 -993.86479 0.00101 0.00000 0.00000 0.00000 + C 6.68633 1.09039 -0.40405 0.01745 -0.04191 -0.01975 -234.43092 -881.53320 -282.33863 -0.00669 0.00000 0.00000 0.00000 + C -0.39610 1.09205 -0.42257 0.00217 -0.00037 0.01648 -67.30179 1096.98343 -984.51505 -0.00934 0.00000 0.00000 0.00000 + C 2.55811 0.15124 10.37443 -0.03513 -0.02475 0.01806 -428.74881 -116.00729 646.51750 -0.01418 0.00000 0.00000 0.00000 + C 5.33285 0.17722 10.72118 0.02234 0.01088 -0.02886 56.18192 58.55051 27.05712 -0.02709 0.00000 0.00000 0.00000 + C 3.19569 1.38777 10.44366 0.07269 -0.02651 0.00206 36.70394 358.60390 -71.22425 0.01339 0.00000 0.00000 0.00000 + C 4.65649 1.44306 10.59327 -0.02671 -0.03978 -0.00509 711.38780 554.11121 -211.49030 -0.00510 0.00000 0.00000 0.00000 + C 5.98830 2.28576 -0.54906 0.00383 -0.00248 0.00774 -507.64242 210.21082 58.69072 0.02946 0.00000 0.00000 0.00000 + C 0.34536 2.32400 -0.33644 -0.03399 -0.00644 -0.02978 -441.61262 53.57505 -401.91651 -0.00321 0.00000 0.00000 0.00000 + C 6.70186 3.46621 -0.48311 0.00514 0.07960 0.00873 -228.10189 -152.69993 -700.87427 -0.00816 0.00000 0.00000 0.00000 + C -0.39728 3.58318 -0.41351 -0.00239 -0.07078 0.01128 -363.18157 327.01683 -137.93567 0.00782 0.00000 0.00000 0.00000 + C 2.54330 2.57805 10.35635 -0.04056 0.02466 -0.00162 260.36270 -924.58696 806.81960 0.02851 0.00000 0.00000 0.00000 + C 5.33781 2.65934 10.57836 0.03718 -0.01644 0.01669 392.91405 216.26923 -744.02123 0.01258 0.00000 0.00000 0.00000 + C 3.22921 3.77435 10.40866 0.01105 0.07118 0.01256 -372.06882 -382.68318 -21.28523 -0.00638 0.00000 0.00000 0.00000 + C 4.62536 3.86432 10.62485 0.00399 0.00227 -0.01019 -102.81953 470.79699 325.56269 0.01251 0.00000 0.00000 0.00000 + C 1.75149 -0.17107 -0.58380 -0.02500 0.01650 0.02563 -1286.08671 -974.14389 59.03999 0.00552 0.00000 0.00000 0.00000 + C 4.58143 -0.18690 -0.55322 -0.00118 0.02627 -0.00695 -230.83214 -654.17027 919.19771 0.01934 0.00000 0.00000 0.00000 + C 2.45749 1.05366 -0.63891 0.00002 0.01326 0.00342 738.94884 974.86887 -65.40715 -0.00286 0.00000 0.00000 0.00000 + C 3.88870 1.06017 -0.71116 -0.00998 -0.00076 0.02129 -920.74149 -968.89408 320.33128 -0.01299 0.00000 0.00000 0.00000 + C 6.80271 0.12783 10.56986 -0.05356 0.03206 0.00790 -104.56921 138.25806 -414.40050 0.00975 0.00000 0.00000 0.00000 + C 1.12045 0.20548 10.50152 -0.00171 -0.03115 -0.01600 564.11365 -47.30184 343.95262 0.00501 0.00000 0.00000 0.00000 + C 7.47672 1.36426 10.37733 0.01743 0.01943 0.05330 134.05356 -554.39434 -408.30198 -0.02075 0.00000 0.00000 0.00000 + C 0.40176 1.42720 10.48285 -0.00996 -0.01743 -0.02828 881.40184 64.44500 406.32112 0.01003 0.00000 0.00000 0.00000 + C 1.72937 2.28098 -0.50474 0.02783 0.02123 0.00749 74.98018 -708.68960 108.09637 0.00033 0.00000 0.00000 0.00000 + C 4.59394 2.30162 -0.65101 -0.02714 -0.00959 0.01347 283.34903 788.87858 230.20139 -0.00493 0.00000 0.00000 0.00000 + C 2.44165 3.55515 -0.47572 0.01636 -0.04844 -0.01811 191.22382 187.90841 625.47622 -0.00019 0.00000 0.00000 0.00000 + C 3.87677 3.52357 -0.50479 -0.01411 -0.00789 -0.01946 -333.37364 -596.84676 791.57861 -0.00238 0.00000 0.00000 0.00000 + C 6.79284 2.60450 10.63104 -0.03118 -0.00781 -0.02954 33.60757 -384.77448 -369.84752 -0.00620 0.00000 0.00000 0.00000 + C 1.12512 2.62906 10.32562 -0.02504 0.01990 0.02995 383.01859 373.13669 129.83747 -0.00728 0.00000 0.00000 0.00000 + C 7.45797 3.83615 10.60355 0.06124 -0.01056 -0.00346 131.47964 134.62477 525.89362 0.01694 0.00000 0.00000 0.00000 + C 0.40318 3.87282 10.52093 -0.00181 -0.00601 -0.01710 446.33232 237.81997 -337.30080 -0.02175 0.00000 0.00000 0.00000 +32 +time= 738.000 (fs) Energy= -186.52169 (Hartree) Temperature= 373.625 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.98768 -0.16601 -0.47282 0.01626 -0.02183 -0.00381 380.64525 379.47790 -194.79501 -0.01019 0.00000 0.00000 0.00000 + C 0.30813 -0.15480 -0.42118 0.00681 0.03624 -0.01548 89.01481 852.94653 -1068.09202 0.00233 0.00000 0.00000 0.00000 + C 6.68471 1.07985 -0.40769 0.01719 -0.02333 -0.02040 -162.25922 -1054.80455 -364.05190 -0.00780 0.00000 0.00000 0.00000 + C -0.39669 1.10300 -0.43173 -0.00088 -0.01076 0.01641 -58.32058 1095.45439 -916.41748 -0.00715 0.00000 0.00000 0.00000 + C 2.55237 0.14906 10.38164 -0.02428 -0.02164 0.01633 -573.98527 -218.33119 721.13398 -0.01349 0.00000 0.00000 0.00000 + C 5.33434 0.17825 10.72026 0.02080 0.01306 -0.02896 148.54972 103.54638 -92.32075 -0.02517 0.00000 0.00000 0.00000 + C 3.19906 1.39026 10.44303 0.07277 -0.03689 0.00367 337.24272 248.98152 -62.76291 0.01095 0.00000 0.00000 0.00000 + C 4.66250 1.44696 10.59094 -0.03048 -0.04207 -0.00558 600.96668 389.64615 -232.56372 -0.00516 0.00000 0.00000 0.00000 + C 5.98338 2.28776 -0.54815 0.01055 -0.00780 0.00778 -491.80066 199.95670 90.64588 0.02722 0.00000 0.00000 0.00000 + C 0.33954 2.32427 -0.34169 -0.02683 -0.00196 -0.02918 -582.14984 26.93963 -525.06585 -0.00292 0.00000 0.00000 0.00000 + C 6.69980 3.46798 -0.48976 0.00657 0.07712 0.01028 -206.86358 176.42189 -664.82579 -0.00631 0.00000 0.00000 0.00000 + C -0.40101 3.58352 -0.41442 0.00106 -0.06406 0.00937 -373.04156 34.35144 -91.34754 0.00502 0.00000 0.00000 0.00000 + C 2.54422 2.56982 10.36435 -0.04059 0.03722 -0.00365 92.68864 -822.62744 800.09705 0.03217 0.00000 0.00000 0.00000 + C 5.34327 2.66083 10.57161 0.03222 -0.01302 0.01773 546.64050 148.28939 -675.04983 0.01378 0.00000 0.00000 0.00000 + C 3.22594 3.77347 10.40896 0.01380 0.06949 0.01457 -326.38739 -88.38471 30.61015 -0.00881 0.00000 0.00000 0.00000 + C 4.62450 3.86913 10.62768 0.00424 -0.00279 -0.01215 -86.31577 480.17853 283.38625 0.00986 0.00000 0.00000 0.00000 + C 1.73760 -0.18013 -0.58215 -0.00608 0.03109 0.02320 -1389.46525 -905.91581 164.96401 0.00174 0.00000 0.00000 0.00000 + C 4.57908 -0.19235 -0.54432 -0.00065 0.02891 -0.00823 -235.71172 -545.57679 890.40443 0.01515 0.00000 0.00000 0.00000 + C 2.46488 1.06395 -0.63943 -0.01708 -0.00824 0.00484 739.04776 1029.70365 -51.32086 -0.00034 0.00000 0.00000 0.00000 + C 3.87908 1.05045 -0.70708 0.00624 0.01074 0.02151 -962.02038 -972.02927 408.30041 -0.01339 0.00000 0.00000 0.00000 + C 6.79945 0.13054 10.56605 -0.04776 0.02489 0.00917 -325.99618 270.81953 -381.76123 0.01187 0.00000 0.00000 0.00000 + C 1.12602 0.20372 10.50429 -0.00638 -0.02754 -0.01561 557.05138 -176.09644 277.74707 0.00952 0.00000 0.00000 0.00000 + C 7.47878 1.35952 10.37545 0.01984 0.02384 0.05291 206.10716 -474.06446 -187.95062 -0.02100 0.00000 0.00000 0.00000 + C 0.41016 1.42713 10.48574 -0.01635 -0.01670 -0.02865 840.22478 -7.63084 289.36997 0.00642 0.00000 0.00000 0.00000 + C 1.73127 2.27477 -0.50335 0.02440 0.03061 0.00771 190.05726 -620.90961 139.03620 0.00008 0.00000 0.00000 0.00000 + C 4.59565 2.30912 -0.64815 -0.03477 -0.02508 0.01309 171.15111 749.23661 285.86110 -0.00563 0.00000 0.00000 0.00000 + C 2.44424 3.55503 -0.47021 0.00599 -0.05140 -0.01789 258.86430 -12.36214 550.57781 0.00005 0.00000 0.00000 0.00000 + C 3.87285 3.51728 -0.49768 -0.00912 -0.00032 -0.01914 -391.70669 -629.47413 711.09647 0.00214 0.00000 0.00000 0.00000 + C 6.79189 2.60033 10.62612 -0.02400 -0.00244 -0.02887 -95.30511 -417.08241 -492.03719 -0.00505 0.00000 0.00000 0.00000 + C 1.12792 2.63362 10.32816 -0.02555 0.01331 0.02993 279.51203 455.40533 253.62013 -0.00687 0.00000 0.00000 0.00000 + C 7.46181 3.83706 10.60867 0.05727 -0.01175 -0.00612 384.70147 90.96811 511.53324 0.01220 0.00000 0.00000 0.00000 + C 0.40757 3.87495 10.51685 -0.00532 -0.00701 -0.01428 438.86361 212.96614 -408.02146 -0.02120 0.00000 0.00000 0.00000 +32 +time= 739.000 (fs) Energy= -186.52328 (Hartree) Temperature= 383.708 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.99215 -0.16311 -0.47493 0.00631 -0.02858 -0.00402 447.87715 289.21559 -210.60600 -0.00683 0.00000 0.00000 0.00000 + C 0.30931 -0.14477 -0.43251 -0.00335 0.02383 -0.01240 117.18127 1002.79644 -1132.17125 0.00320 0.00000 0.00000 0.00000 + C 6.68380 1.06833 -0.41218 0.01692 -0.00318 -0.02053 -91.16876 -1151.23803 -448.44692 -0.00827 0.00000 0.00000 0.00000 + C -0.39731 1.11351 -0.44022 -0.00411 -0.02122 0.01577 -61.92826 1050.99043 -848.65139 -0.00430 0.00000 0.00000 0.00000 + C 2.54562 0.14598 10.38952 -0.01144 -0.01696 0.01436 -674.34317 -307.78162 788.57595 -0.01176 0.00000 0.00000 0.00000 + C 5.33668 0.17983 10.71814 0.01790 0.01387 -0.02867 234.55362 157.56821 -212.12436 -0.02207 0.00000 0.00000 0.00000 + C 3.20544 1.39123 10.44256 0.06738 -0.04333 0.00486 638.11791 96.45241 -47.65725 0.00778 0.00000 0.00000 0.00000 + C 4.66725 1.44911 10.58839 -0.03170 -0.04215 -0.00598 474.97645 215.71566 -255.70892 -0.00461 0.00000 0.00000 0.00000 + C 5.97890 2.28944 -0.54693 0.01668 -0.01143 0.00763 -448.17203 167.73090 122.74573 0.02317 0.00000 0.00000 0.00000 + C 0.33261 2.32446 -0.34815 -0.01789 0.00256 -0.02803 -693.05827 18.83453 -645.79103 -0.00251 0.00000 0.00000 0.00000 + C 6.69800 3.47293 -0.49598 0.00721 0.06957 0.01164 -179.69122 495.29254 -622.37209 -0.00426 0.00000 0.00000 0.00000 + C -0.40470 3.58122 -0.41495 0.00498 -0.05310 0.00702 -368.64211 -230.50861 -52.66091 0.00170 0.00000 0.00000 0.00000 + C 2.54347 2.56313 10.37220 -0.03675 0.04708 -0.00515 -75.11100 -668.74694 784.94532 0.03374 0.00000 0.00000 0.00000 + C 5.35007 2.66177 10.56559 0.02442 -0.00993 0.01836 679.88149 94.48687 -601.82573 0.01420 0.00000 0.00000 0.00000 + C 3.22325 3.77546 10.40987 0.01504 0.06403 0.01630 -269.31829 198.93509 90.77516 -0.01046 0.00000 0.00000 0.00000 + C 4.62381 3.87381 10.63001 0.00560 -0.00755 -0.01387 -68.77133 468.65066 233.09701 0.00665 0.00000 0.00000 0.00000 + C 1.72345 -0.18790 -0.57954 0.01315 0.04135 0.02055 -1414.60560 -777.35574 260.82980 -0.00170 0.00000 0.00000 0.00000 + C 4.57669 -0.19661 -0.53576 -0.00001 0.02990 -0.00939 -238.40493 -426.02566 856.32691 0.00971 0.00000 0.00000 0.00000 + C 2.47156 1.07391 -0.63974 -0.03290 -0.02697 0.00627 668.44404 995.66587 -31.37935 0.00265 0.00000 0.00000 0.00000 + C 3.86972 1.04118 -0.70211 0.02188 0.02039 0.02139 -936.18720 -927.59270 497.15808 -0.01292 0.00000 0.00000 0.00000 + C 6.79421 0.13427 10.56261 -0.03818 0.01616 0.01028 -523.44103 373.75590 -343.89412 0.01314 0.00000 0.00000 0.00000 + C 1.13133 0.20082 10.50642 -0.01183 -0.02271 -0.01513 530.67063 -289.95041 213.14321 0.01350 0.00000 0.00000 0.00000 + C 7.48167 1.35577 10.37576 0.02054 0.02691 0.05172 288.16948 -375.46926 30.72565 -0.02040 0.00000 0.00000 0.00000 + C 0.41789 1.42636 10.48745 -0.02174 -0.01563 -0.02838 772.63404 -76.68097 170.85168 0.00238 0.00000 0.00000 0.00000 + C 1.73418 2.26983 -0.50164 0.01905 0.03845 0.00768 290.95627 -494.34051 170.86926 -0.00046 0.00000 0.00000 0.00000 + C 4.59592 2.31557 -0.64475 -0.03919 -0.03846 0.01269 27.41202 645.56421 339.91855 -0.00564 0.00000 0.00000 0.00000 + C 2.44707 3.55278 -0.46545 -0.00525 -0.05073 -0.01757 283.65696 -224.86931 476.55453 -0.00012 0.00000 0.00000 0.00000 + C 3.86856 3.51097 -0.49136 -0.00377 0.00767 -0.01864 -429.41632 -630.76585 631.88541 0.00657 0.00000 0.00000 0.00000 + C 6.78994 2.59605 10.62001 -0.01449 0.00362 -0.02750 -194.52322 -427.15030 -611.46683 -0.00328 0.00000 0.00000 0.00000 + C 1.12966 2.63872 10.33193 -0.02523 0.00545 0.02938 173.87341 510.43943 377.30722 -0.00563 0.00000 0.00000 0.00000 + C 7.46803 3.83748 10.61353 0.04948 -0.01112 -0.00887 621.49573 42.39152 486.17119 0.00642 0.00000 0.00000 0.00000 + C 0.41174 3.87679 10.51218 -0.00880 -0.00777 -0.01119 416.88229 183.98965 -467.12454 -0.01959 0.00000 0.00000 0.00000 +32 +time= 740.000 (fs) Energy= -186.52466 (Hartree) Temperature= 393.762 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.99689 -0.16140 -0.47720 -0.00425 -0.03355 -0.00411 473.99378 171.03416 -227.29000 -0.00294 0.00000 0.00000 0.00000 + C 0.31034 -0.13376 -0.44434 -0.01345 0.00990 -0.00890 103.35149 1101.33175 -1183.51776 0.00370 0.00000 0.00000 0.00000 + C 6.68359 1.05669 -0.41751 0.01664 0.01704 -0.02018 -21.20106 -1164.37021 -533.38901 -0.00814 0.00000 0.00000 0.00000 + C -0.39810 1.12314 -0.44806 -0.00733 -0.03115 0.01462 -78.90105 963.24056 -783.54216 -0.00111 0.00000 0.00000 0.00000 + C 2.53841 0.14220 10.39800 0.00264 -0.01109 0.01214 -721.62503 -377.91056 847.87439 -0.00896 0.00000 0.00000 0.00000 + C 5.33977 0.18198 10.71483 0.01373 0.01316 -0.02796 308.58261 214.90767 -330.73439 -0.01798 0.00000 0.00000 0.00000 + C 3.21461 1.39040 10.44228 0.05659 -0.04477 0.00568 916.72500 -82.68429 -27.63611 0.00400 0.00000 0.00000 0.00000 + C 4.67069 1.44953 10.58558 -0.03034 -0.03998 -0.00625 343.92917 41.45306 -280.49854 -0.00347 0.00000 0.00000 0.00000 + C 5.97511 2.29064 -0.54538 0.02149 -0.01317 0.00722 -379.20420 120.47742 154.23361 0.01770 0.00000 0.00000 0.00000 + C 0.32494 2.32476 -0.35576 -0.00790 0.00672 -0.02635 -767.01440 29.39436 -761.76109 -0.00203 0.00000 0.00000 0.00000 + C 6.69650 3.48076 -0.50172 0.00718 0.05737 0.01281 -149.87103 782.91510 -574.30833 -0.00213 0.00000 0.00000 0.00000 + C -0.40818 3.57672 -0.41519 0.00874 -0.03923 0.00427 -348.03890 -450.07085 -23.71934 -0.00175 0.00000 0.00000 0.00000 + C 2.54120 2.55839 10.37983 -0.02920 0.05303 -0.00619 -227.03558 -474.09169 763.57492 0.03308 0.00000 0.00000 0.00000 + C 5.35788 2.66231 10.56033 0.01424 -0.00746 0.01854 780.86412 53.43176 -525.99614 0.01380 0.00000 0.00000 0.00000 + C 3.22118 3.78009 10.41145 0.01503 0.05534 0.01772 -207.13527 463.65626 158.09141 -0.01113 0.00000 0.00000 0.00000 + C 4.62336 3.87819 10.63177 0.00793 -0.01169 -0.01532 -45.60572 437.44678 175.66763 0.00299 0.00000 0.00000 0.00000 + C 1.70985 -0.19397 -0.57608 0.03157 0.04750 0.01784 -1360.22402 -606.37944 345.70679 -0.00466 0.00000 0.00000 0.00000 + C 4.57431 -0.19964 -0.52758 0.00068 0.02933 -0.01044 -238.43213 -302.41237 817.43001 0.00364 0.00000 0.00000 0.00000 + C 2.47689 1.08275 -0.63979 -0.04632 -0.04233 0.00770 532.41894 884.16931 -5.54701 0.00563 0.00000 0.00000 0.00000 + C 3.86126 1.03274 -0.69625 0.03555 0.02798 0.02098 -845.71184 -843.29734 585.53558 -0.01171 0.00000 0.00000 0.00000 + C 6.78740 0.13868 10.55959 -0.02534 0.00688 0.01117 -681.30831 440.55962 -301.47230 0.01355 0.00000 0.00000 0.00000 + C 1.13615 0.19698 10.50793 -0.01779 -0.01699 -0.01457 481.75626 -383.86398 150.49736 0.01673 0.00000 0.00000 0.00000 + C 7.48540 1.35313 10.37820 0.01950 0.02839 0.04976 373.11809 -264.19616 244.48734 -0.01912 0.00000 0.00000 0.00000 + C 0.42471 1.42495 10.48798 -0.02602 -0.01428 -0.02745 682.74267 -141.29340 53.42347 -0.00184 0.00000 0.00000 0.00000 + C 1.73788 2.26647 -0.49961 0.01229 0.04409 0.00731 369.73642 -335.38612 202.54427 -0.00112 0.00000 0.00000 0.00000 + C 4.59458 2.32044 -0.64083 -0.04020 -0.04932 0.01236 -134.60991 486.54230 392.31614 -0.00512 0.00000 0.00000 0.00000 + C 2.44969 3.54843 -0.46141 -0.01634 -0.04663 -0.01710 261.96639 -434.62308 403.85079 -0.00060 0.00000 0.00000 0.00000 + C 3.86411 3.50498 -0.48581 0.00147 0.01540 -0.01796 -445.00326 -599.04063 554.72854 0.01064 0.00000 0.00000 0.00000 + C 6.78740 2.59193 10.61275 -0.00319 0.00993 -0.02545 -254.42175 -412.17065 -725.25693 -0.00097 0.00000 0.00000 0.00000 + C 1.13035 2.64405 10.33692 -0.02401 -0.00318 0.02830 69.54884 532.96251 498.71275 -0.00364 0.00000 0.00000 0.00000 + C 7.47629 3.83745 10.61802 0.03855 -0.00908 -0.01175 826.09848 -3.57514 449.43590 0.00008 0.00000 0.00000 0.00000 + C 0.41555 3.87831 10.50705 -0.01207 -0.00828 -0.00792 380.51120 151.84330 -513.44177 -0.01712 0.00000 0.00000 0.00000 +32 +time= 741.000 (fs) Energy= -186.52559 (Hartree) Temperature= 401.478 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00146 -0.16108 -0.47964 -0.01463 -0.03591 -0.00408 456.42988 32.34412 -244.35064 0.00113 0.00000 0.00000 0.00000 + C 0.31082 -0.12233 -0.45654 -0.02225 -0.00429 -0.00516 47.71552 1142.26161 -1220.37916 0.00389 0.00000 0.00000 0.00000 + C 6.68406 1.04575 -0.42368 0.01607 0.03581 -0.01938 47.58682 -1093.89809 -616.88434 -0.00760 0.00000 0.00000 0.00000 + C -0.39919 1.13149 -0.45529 -0.01021 -0.03983 0.01306 -109.21384 834.47736 -723.17676 0.00216 0.00000 0.00000 0.00000 + C 2.53130 0.13797 10.40698 0.01683 -0.00436 0.00980 -710.73976 -423.73692 898.01482 -0.00527 0.00000 0.00000 0.00000 + C 5.34342 0.18467 10.71036 0.00852 0.01088 -0.02686 365.35712 269.32193 -446.40449 -0.01313 0.00000 0.00000 0.00000 + C 3.22612 1.38772 10.44224 0.04096 -0.04118 0.00621 1150.70657 -267.77245 -4.23173 -0.00012 0.00000 0.00000 0.00000 + C 4.67287 1.44829 10.58252 -0.02653 -0.03579 -0.00638 218.49227 -123.81571 -306.40895 -0.00174 0.00000 0.00000 0.00000 + C 5.97220 2.29130 -0.54354 0.02442 -0.01312 0.00647 -290.34875 66.05539 184.01852 0.01129 0.00000 0.00000 0.00000 + C 0.31694 2.32533 -0.36447 0.00238 0.01013 -0.02417 -799.69085 57.17628 -870.76210 -0.00157 0.00000 0.00000 0.00000 + C 6.69530 3.49096 -0.50694 0.00675 0.04131 0.01382 -120.20138 1020.10644 -521.42476 0.00007 0.00000 0.00000 0.00000 + C -0.41129 3.57060 -0.41525 0.01174 -0.02360 0.00116 -311.90683 -612.23881 -6.12520 -0.00497 0.00000 0.00000 0.00000 + C 2.53772 2.55584 10.38721 -0.01862 0.05465 -0.00681 -347.79185 -254.81099 737.93292 0.03022 0.00000 0.00000 0.00000 + C 5.36628 2.66253 10.55583 0.00241 -0.00568 0.01835 839.74534 22.61825 -449.39297 0.01256 0.00000 0.00000 0.00000 + C 3.21973 3.78702 10.41376 0.01421 0.04410 0.01883 -144.99910 692.46380 231.29264 -0.01072 0.00000 0.00000 0.00000 + C 4.62323 3.88208 10.63289 0.01098 -0.01492 -0.01642 -12.82169 389.11526 112.27203 -0.00095 0.00000 0.00000 0.00000 + C 1.69755 -0.19807 -0.57189 0.04788 0.05024 0.01516 -1229.72298 -409.98513 419.38835 -0.00716 0.00000 0.00000 0.00000 + C 4.57195 -0.20145 -0.51984 0.00149 0.02736 -0.01135 -235.64060 -181.11680 774.17860 -0.00242 0.00000 0.00000 0.00000 + C 2.48030 1.08984 -0.63953 -0.05631 -0.05410 0.00908 340.88480 709.18724 26.21978 0.00808 0.00000 0.00000 0.00000 + C 3.85428 1.02547 -0.68953 0.04587 0.03371 0.02035 -698.76042 -727.59841 672.22106 -0.00995 0.00000 0.00000 0.00000 + C 6.77954 0.14337 10.55704 -0.01000 -0.00183 0.01184 -786.07779 469.01589 -255.34963 0.01310 0.00000 0.00000 0.00000 + C 1.14023 0.19244 10.50883 -0.02372 -0.01067 -0.01401 408.17668 -454.11613 90.20855 0.01898 0.00000 0.00000 0.00000 + C 7.48993 1.35166 10.38270 0.01676 0.02826 0.04704 453.73027 -146.78476 450.14525 -0.01732 0.00000 0.00000 0.00000 + C 0.43046 1.42294 10.48738 -0.02915 -0.01274 -0.02588 575.15983 -200.32612 -60.12566 -0.00592 0.00000 0.00000 0.00000 + C 1.74208 2.26494 -0.49728 0.00454 0.04698 0.00652 420.52758 -153.09061 232.68403 -0.00162 0.00000 0.00000 0.00000 + C 4.59157 2.32326 -0.63639 -0.03786 -0.05727 0.01217 -300.82971 282.64782 443.34546 -0.00425 0.00000 0.00000 0.00000 + C 2.45164 3.54216 -0.45808 -0.02618 -0.03950 -0.01647 194.41397 -627.41434 333.08551 -0.00112 0.00000 0.00000 0.00000 + C 3.85972 3.49963 -0.48101 0.00615 0.02211 -0.01718 -438.93098 -535.35612 480.40639 0.01404 0.00000 0.00000 0.00000 + C 6.78472 2.58822 10.60445 0.00904 0.01600 -0.02276 -267.60882 -371.10313 -830.55833 0.00170 0.00000 0.00000 0.00000 + C 1.13006 2.64925 10.34308 -0.02189 -0.01203 0.02668 -29.72248 519.84892 615.64721 -0.00113 0.00000 0.00000 0.00000 + C 7.48614 3.83703 10.62203 0.02530 -0.00612 -0.01466 985.46803 -41.09134 400.78664 -0.00632 0.00000 0.00000 0.00000 + C 0.41885 3.87948 10.50158 -0.01491 -0.00853 -0.00460 330.61316 117.61555 -546.27302 -0.01393 0.00000 0.00000 0.00000 +32 +time= 742.000 (fs) Energy= -186.52603 (Hartree) Temperature= 405.897 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00542 -0.16224 -0.48226 -0.02410 -0.03479 -0.00385 395.92239 -116.11398 -261.24958 0.00508 0.00000 0.00000 0.00000 + C 0.31037 -0.11109 -0.46896 -0.02853 -0.01792 -0.00132 -44.27586 1124.50520 -1241.77285 0.00376 0.00000 0.00000 0.00000 + C 6.68520 1.03629 -0.43065 0.01470 0.05166 -0.01814 114.01389 -945.85445 -697.07263 -0.00686 0.00000 0.00000 0.00000 + C -0.40070 1.13819 -0.46198 -0.01245 -0.04655 0.01121 -151.44791 669.78716 -669.21490 0.00536 0.00000 0.00000 0.00000 + C 2.52489 0.13355 10.41637 0.02987 0.00290 0.00739 -641.16183 -441.76338 938.47406 -0.00100 0.00000 0.00000 0.00000 + C 5.34743 0.18781 10.70479 0.00258 0.00712 -0.02537 400.59950 314.29480 -557.48716 -0.00784 0.00000 0.00000 0.00000 + C 3.23932 1.38334 10.44245 0.02162 -0.03350 0.00651 1320.04493 -438.04090 21.39863 -0.00423 0.00000 0.00000 0.00000 + C 4.67396 1.44557 10.57919 -0.02055 -0.02996 -0.00632 108.78828 -271.80115 -332.83406 0.00053 0.00000 0.00000 0.00000 + C 5.97031 2.29142 -0.54144 0.02526 -0.01167 0.00544 -189.38681 11.78932 210.70406 0.00444 0.00000 0.00000 0.00000 + C 0.30904 2.32632 -0.37418 0.01227 0.01228 -0.02159 -789.86185 99.04029 -970.74863 -0.00130 0.00000 0.00000 0.00000 + C 6.69437 3.50287 -0.51158 0.00618 0.02239 0.01464 -92.31417 1190.88313 -464.33961 0.00235 0.00000 0.00000 0.00000 + C -0.41393 3.56350 -0.41526 0.01364 -0.00739 -0.00212 -263.36756 -709.83050 -1.36901 -0.00762 0.00000 0.00000 0.00000 + C 2.53348 2.55555 10.39431 -0.00616 0.05242 -0.00713 -424.78317 -28.84804 709.74758 0.02542 0.00000 0.00000 0.00000 + C 5.37478 2.66252 10.55210 -0.01006 -0.00462 0.01777 849.70603 -0.88126 -373.57707 0.01053 0.00000 0.00000 0.00000 + C 3.21887 3.79577 10.41685 0.01301 0.03102 0.01962 -86.26168 874.77779 309.09862 -0.00924 0.00000 0.00000 0.00000 + C 4.62355 3.88535 10.63334 0.01438 -0.01717 -0.01721 32.56826 327.43615 44.32916 -0.00497 0.00000 0.00000 0.00000 + C 1.68724 -0.20009 -0.56707 0.06079 0.05037 0.01253 -1031.78303 -202.28480 482.03051 -0.00929 0.00000 0.00000 0.00000 + C 4.56966 -0.20213 -0.51257 0.00246 0.02409 -0.01213 -229.49550 -68.01163 727.20915 -0.00789 0.00000 0.00000 0.00000 + C 2.48138 1.09470 -0.63890 -0.06206 -0.06231 0.01046 108.05323 485.48786 63.72025 0.00950 0.00000 0.00000 0.00000 + C 3.84919 1.01959 -0.68197 0.05175 0.03780 0.01955 -509.10286 -588.24239 756.29711 -0.00778 0.00000 0.00000 0.00000 + C 6.77126 0.14798 10.55498 0.00689 -0.00926 0.01228 -827.44014 461.45792 -206.45426 0.01186 0.00000 0.00000 0.00000 + C 1.14333 0.18746 10.50915 -0.02887 -0.00420 -0.01350 310.11850 -498.23745 32.23451 0.02009 0.00000 0.00000 0.00000 + C 7.49516 1.35136 10.38915 0.01253 0.02660 0.04361 523.03723 -29.95496 644.58975 -0.01515 0.00000 0.00000 0.00000 + C 0.43501 1.42041 10.48571 -0.03111 -0.01106 -0.02368 454.63044 -253.00210 -167.17661 -0.00958 0.00000 0.00000 0.00000 + C 1.74647 2.26536 -0.49469 -0.00377 0.04655 0.00528 439.28762 41.13069 259.60487 -0.00171 0.00000 0.00000 0.00000 + C 4.58699 2.32372 -0.63146 -0.03260 -0.06199 0.01209 -457.35117 45.85923 493.59491 -0.00319 0.00000 0.00000 0.00000 + C 2.45250 3.53425 -0.45543 -0.03364 -0.02969 -0.01572 86.16642 -790.72609 264.94778 -0.00134 0.00000 0.00000 0.00000 + C 3.85558 3.49519 -0.47691 0.00992 0.02717 -0.01634 -413.49164 -443.95214 409.30693 0.01649 0.00000 0.00000 0.00000 + C 6.78242 2.58517 10.59520 0.02127 0.02144 -0.01951 -230.23161 -304.96347 -924.72287 0.00447 0.00000 0.00000 0.00000 + C 1.12885 2.65395 10.35034 -0.01888 -0.02051 0.02458 -120.23191 470.09678 725.92412 0.00159 0.00000 0.00000 0.00000 + C 7.49704 3.83637 10.62543 0.01072 -0.00270 -0.01748 1090.07472 -66.39040 340.14235 -0.01230 0.00000 0.00000 0.00000 + C 0.42154 3.88031 10.49593 -0.01709 -0.00858 -0.00133 268.97728 82.35276 -565.33514 -0.01020 0.00000 0.00000 0.00000 +32 +time= 743.000 (fs) Energy= -186.52623 (Hartree) Temperature= 407.729 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00838 -0.16484 -0.48503 -0.03192 -0.02965 -0.00343 296.27882 -259.95742 -277.19657 0.00857 0.00000 0.00000 0.00000 + C 0.30875 -0.10058 -0.48143 -0.03141 -0.03039 0.00251 -162.24449 1050.43616 -1247.24842 0.00332 0.00000 0.00000 0.00000 + C 6.68695 1.02897 -0.43837 0.01210 0.06335 -0.01663 174.79057 -732.27360 -772.11476 -0.00612 0.00000 0.00000 0.00000 + C -0.40273 1.14296 -0.46821 -0.01363 -0.05063 0.00916 -202.93004 477.32207 -622.90204 0.00838 0.00000 0.00000 0.00000 + C 2.51971 0.12925 10.42606 0.04049 0.01052 0.00506 -517.64469 -429.74670 969.01083 0.00342 0.00000 0.00000 0.00000 + C 5.35154 0.19125 10.69817 -0.00351 0.00209 -0.02358 411.25858 343.76028 -662.39684 -0.00243 0.00000 0.00000 0.00000 + C 3.25341 1.37758 10.44294 0.00011 -0.02311 0.00668 1409.43442 -576.55638 48.28168 -0.00800 0.00000 0.00000 0.00000 + C 4.67420 1.44161 10.57560 -0.01285 -0.02293 -0.00614 23.84503 -395.66608 -358.98081 0.00329 0.00000 0.00000 0.00000 + C 5.96946 2.29106 -0.53911 0.02409 -0.00931 0.00415 -84.92930 -36.45788 233.16828 -0.00231 0.00000 0.00000 0.00000 + C 0.30165 2.32782 -0.38478 0.02108 0.01279 -0.01871 -739.12922 149.83597 -1060.04847 -0.00134 0.00000 0.00000 0.00000 + C 6.69371 3.51570 -0.51562 0.00581 0.00182 0.01528 -66.77194 1283.47064 -403.82794 0.00478 0.00000 0.00000 0.00000 + C -0.41600 3.55609 -0.41536 0.01429 0.00853 -0.00561 -206.98520 -740.38315 -10.15998 -0.00949 0.00000 0.00000 0.00000 + C 2.52897 2.55743 10.40111 0.00672 0.04730 -0.00722 -450.24140 187.88109 680.22859 0.01908 0.00000 0.00000 0.00000 + C 5.38286 2.66232 10.54910 -0.02199 -0.00406 0.01691 808.13477 -19.96053 -300.12592 0.00779 0.00000 0.00000 0.00000 + C 3.21854 3.80580 10.42076 0.01184 0.01692 0.02007 -32.45756 1003.04992 390.17674 -0.00680 0.00000 0.00000 0.00000 + C 4.62448 3.88792 10.63307 0.01768 -0.01842 -0.01768 92.03160 256.47058 -26.86708 -0.00884 0.00000 0.00000 0.00000 + C 1.67943 -0.20003 -0.56173 0.06918 0.04859 0.00997 -780.44399 5.98307 533.82471 -0.01115 0.00000 0.00000 0.00000 + C 4.56746 -0.20181 -0.50580 0.00357 0.01973 -0.01279 -219.31937 31.58088 677.01685 -0.01231 0.00000 0.00000 0.00000 + C 2.47989 1.09698 -0.63783 -0.06307 -0.06694 0.01184 -148.51597 227.85370 106.93717 0.00957 0.00000 0.00000 0.00000 + C 3.84623 1.01527 -0.67360 0.05249 0.04038 0.01863 -295.14865 -431.96121 837.11406 -0.00539 0.00000 0.00000 0.00000 + C 6.76328 0.15222 10.55342 0.02417 -0.01485 0.01254 -798.96164 423.18828 -155.72778 0.00994 0.00000 0.00000 0.00000 + C 1.14524 0.18230 10.50892 -0.03245 0.00211 -0.01307 190.75339 -515.61118 -23.61539 0.02003 0.00000 0.00000 0.00000 + C 7.50091 1.35216 10.39740 0.00716 0.02360 0.03948 574.83560 80.02001 824.85075 -0.01270 0.00000 0.00000 0.00000 + C 0.43827 1.41743 10.48306 -0.03184 -0.00928 -0.02092 325.99990 -298.71887 -265.09005 -0.01250 0.00000 0.00000 0.00000 + C 1.75071 2.26769 -0.49187 -0.01238 0.04242 0.00358 423.68759 233.59957 281.40012 -0.00119 0.00000 0.00000 0.00000 + C 4.58107 2.32162 -0.62602 -0.02516 -0.06315 0.01216 -592.14619 -210.42477 543.53504 -0.00203 0.00000 0.00000 0.00000 + C 2.45197 3.52512 -0.45343 -0.03773 -0.01755 -0.01477 -52.91566 -913.45717 199.93084 -0.00099 0.00000 0.00000 0.00000 + C 3.85186 3.49187 -0.47350 0.01253 0.03009 -0.01555 -372.47362 -331.60860 341.71233 0.01770 0.00000 0.00000 0.00000 + C 6.78100 2.58301 10.58515 0.03238 0.02597 -0.01574 -142.26650 -216.31955 -1005.41841 0.00707 0.00000 0.00000 0.00000 + C 1.12687 2.65780 10.35861 -0.01503 -0.02807 0.02204 -198.29433 385.31918 827.52574 0.00418 0.00000 0.00000 0.00000 + C 7.50839 3.83559 10.62811 -0.00439 0.00073 -0.02018 1134.42440 -77.54538 267.84852 -0.01746 0.00000 0.00000 0.00000 + C 0.42352 3.88077 10.49022 -0.01840 -0.00852 0.00176 198.34508 46.87706 -570.84179 -0.00605 0.00000 0.00000 0.00000 +32 +time= 744.000 (fs) Energy= -186.52657 (Hartree) Temperature= 409.142 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.01002 -0.16867 -0.48794 -0.03761 -0.02054 -0.00281 164.31584 -382.57602 -291.35835 0.01136 0.00000 0.00000 0.00000 + C 0.30583 -0.09134 -0.49380 -0.03047 -0.04136 0.00625 -292.09780 924.77040 -1236.84328 0.00256 0.00000 0.00000 0.00000 + C 6.68920 1.02427 -0.44678 0.00794 0.07009 -0.01486 224.84378 -470.37193 -840.84851 -0.00550 0.00000 0.00000 0.00000 + C -0.40532 1.14564 -0.47406 -0.01344 -0.05166 0.00703 -259.26198 267.98621 -584.99806 0.01118 0.00000 0.00000 0.00000 + C 2.51621 0.12539 10.43596 0.04755 0.01814 0.00287 -350.21583 -386.24377 989.96571 0.00758 0.00000 0.00000 0.00000 + C 5.35551 0.19478 10.69057 -0.00899 -0.00391 -0.02151 396.74185 352.37398 -759.88276 0.00274 0.00000 0.00000 0.00000 + C 3.26751 1.37086 10.44370 -0.02184 -0.01144 0.00682 1409.90206 -672.11758 75.91580 -0.01117 0.00000 0.00000 0.00000 + C 4.67391 1.43671 10.57176 -0.00412 -0.01511 -0.00577 -29.26096 -490.46796 -384.34010 0.00642 0.00000 0.00000 0.00000 + C 5.96961 2.29031 -0.53660 0.02119 -0.00648 0.00272 14.69266 -74.96941 250.34862 -0.00854 0.00000 0.00000 0.00000 + C 0.29513 2.32984 -0.39615 0.02831 0.01147 -0.01567 -651.96233 202.71002 -1137.39877 -0.00182 0.00000 0.00000 0.00000 + C 6.69328 3.52861 -0.51903 0.00570 -0.01912 0.01572 -42.76284 1290.96821 -340.62959 0.00734 0.00000 0.00000 0.00000 + C -0.41748 3.54904 -0.41570 0.01382 0.02329 -0.00907 -147.91392 -705.11280 -33.33189 -0.01049 0.00000 0.00000 0.00000 + C 2.52475 2.56127 10.40762 0.01854 0.04040 -0.00710 -422.44738 383.43159 650.39007 0.01173 0.00000 0.00000 0.00000 + C 5.39003 2.66196 10.54680 -0.03211 -0.00390 0.01573 717.21749 -36.74705 -230.18247 0.00445 0.00000 0.00000 0.00000 + C 3.21871 3.81653 10.42549 0.01110 0.00247 0.02021 16.50216 1073.00686 473.17568 -0.00360 0.00000 0.00000 0.00000 + C 4.62613 3.88972 10.63207 0.02049 -0.01886 -0.01790 165.13769 180.28480 -99.94417 -0.01229 0.00000 0.00000 0.00000 + C 1.67449 -0.19796 -0.55598 0.07232 0.04535 0.00746 -494.39510 206.88355 575.06116 -0.01280 0.00000 0.00000 0.00000 + C 4.56542 -0.20068 -0.49956 0.00480 0.01453 -0.01331 -204.55477 113.15175 624.15938 -0.01537 0.00000 0.00000 0.00000 + C 2.47580 1.09649 -0.63627 -0.05937 -0.06793 0.01327 -409.27253 -48.93541 155.92726 0.00821 0.00000 0.00000 0.00000 + C 3.84545 1.01262 -0.66446 0.04800 0.04139 0.01752 -78.12118 -265.02377 914.15462 -0.00289 0.00000 0.00000 0.00000 + C 6.75629 0.15583 10.55238 0.04054 -0.01849 0.01265 -699.01335 361.76700 -103.84453 0.00744 0.00000 0.00000 0.00000 + C 1.14580 0.17723 10.50814 -0.03372 0.00781 -0.01273 56.59045 -506.89501 -77.63662 0.01884 0.00000 0.00000 0.00000 + C 7.50696 1.35394 10.40728 0.00103 0.01964 0.03468 604.43680 177.58212 988.12088 -0.01009 0.00000 0.00000 0.00000 + C 0.44021 1.41406 10.47954 -0.03139 -0.00741 -0.01770 194.36152 -337.07821 -351.54685 -0.01445 0.00000 0.00000 0.00000 + C 1.75444 2.27178 -0.48891 -0.02106 0.03444 0.00144 372.52483 408.98397 296.24456 0.00001 0.00000 0.00000 0.00000 + C 4.57411 2.31690 -0.62008 -0.01627 -0.06050 0.01241 -696.15049 -471.51666 593.85257 -0.00086 0.00000 0.00000 0.00000 + C 2.44988 3.51526 -0.45204 -0.03788 -0.00347 -0.01367 -208.90352 -986.03853 138.90375 0.00012 0.00000 0.00000 0.00000 + C 3.84865 3.48980 -0.47072 0.01385 0.03057 -0.01478 -320.64697 -207.19133 277.43350 0.01747 0.00000 0.00000 0.00000 + C 6.78091 2.58192 10.57444 0.04114 0.02943 -0.01154 -8.40052 -108.95548 -1070.44900 0.00920 0.00000 0.00000 0.00000 + C 1.12427 2.66049 10.36780 -0.01046 -0.03417 0.01913 -260.42001 269.24512 918.66060 0.00630 0.00000 0.00000 0.00000 + C 7.51955 3.83485 10.62996 -0.01914 0.00395 -0.02263 1116.26476 -74.54104 184.44005 -0.02143 0.00000 0.00000 0.00000 + C 0.42475 3.88089 10.48459 -0.01865 -0.00850 0.00464 122.26960 11.63636 -563.51926 -0.00167 0.00000 0.00000 0.00000 +32 +time= 745.000 (fs) Energy= -186.52747 (Hartree) Temperature= 412.928 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.01011 -0.17334 -0.49097 -0.04078 -0.00819 -0.00208 8.82275 -467.50527 -302.93419 0.01327 0.00000 0.00000 0.00000 + C 0.30165 -0.08380 -0.50591 -0.02587 -0.05056 0.00983 -418.06901 753.73021 -1210.93421 0.00148 0.00000 0.00000 0.00000 + C 6.69178 1.02246 -0.45580 0.00217 0.07161 -0.01291 257.70478 -180.59140 -902.24295 -0.00496 0.00000 0.00000 0.00000 + C -0.40847 1.14618 -0.47962 -0.01162 -0.04943 0.00488 -314.79570 54.36721 -555.85574 0.01372 0.00000 0.00000 0.00000 + C 2.51468 0.12228 10.44598 0.05030 0.02544 0.00085 -153.57691 -311.26251 1001.89306 0.01111 0.00000 0.00000 0.00000 + C 5.35910 0.19814 10.68208 -0.01309 -0.01038 -0.01933 359.61179 336.20741 -848.76360 0.00739 0.00000 0.00000 0.00000 + C 3.28071 1.36366 10.44474 -0.04238 0.00036 0.00698 1319.64091 -719.44215 104.18368 -0.01355 0.00000 0.00000 0.00000 + C 4.67344 1.43118 10.56768 0.00475 -0.00709 -0.00529 -46.25752 -552.96680 -408.12898 0.00975 0.00000 0.00000 0.00000 + C 5.97063 2.28929 -0.53399 0.01704 -0.00357 0.00127 102.32536 -101.79155 261.67278 -0.01389 0.00000 0.00000 0.00000 + C 0.28978 2.33234 -0.40817 0.03352 0.00833 -0.01246 -534.89248 250.13808 -1202.11415 -0.00277 0.00000 0.00000 0.00000 + C 6.69309 3.54073 -0.52178 0.00579 -0.03891 0.01598 -19.18482 1211.91983 -275.57787 0.00992 0.00000 0.00000 0.00000 + C -0.41839 3.54295 -0.41640 0.01256 0.03615 -0.01238 -90.76742 -608.83925 -70.75627 -0.01061 0.00000 0.00000 0.00000 + C 2.52129 2.56677 10.41383 0.02815 0.03255 -0.00682 -345.75285 550.43495 621.08139 0.00397 0.00000 0.00000 0.00000 + C 5.39587 2.66143 10.54514 -0.03922 -0.00401 0.01430 584.48199 -52.86655 -165.08584 0.00071 0.00000 0.00000 0.00000 + C 3.21933 3.82736 10.43106 0.01102 -0.01158 0.02003 62.40850 1083.19066 556.80798 0.00011 0.00000 0.00000 0.00000 + C 4.62863 3.89074 10.63033 0.02243 -0.01862 -0.01792 249.87228 102.31011 -173.89224 -0.01510 0.00000 0.00000 0.00000 + C 1.67253 -0.19402 -0.54992 0.07002 0.04069 0.00500 -195.36133 394.35340 605.98065 -0.01417 0.00000 0.00000 0.00000 + C 4.56357 -0.19895 -0.49386 0.00597 0.00886 -0.01371 -184.69512 173.22168 569.20569 -0.01698 0.00000 0.00000 0.00000 + C 2.46925 1.09319 -0.63416 -0.05150 -0.06508 0.01482 -654.70324 -329.80510 210.87405 0.00563 0.00000 0.00000 0.00000 + C 3.84666 1.01168 -0.65459 0.03885 0.04058 0.01629 120.36050 -93.92261 986.66038 -0.00039 0.00000 0.00000 0.00000 + C 6.75097 0.15869 10.55186 0.05462 -0.02028 0.01270 -531.35864 285.30307 -51.46989 0.00451 0.00000 0.00000 0.00000 + C 1.14498 0.17249 10.50684 -0.03227 0.01262 -0.01242 -82.80063 -474.61006 -130.19454 0.01667 0.00000 0.00000 0.00000 + C 7.51304 1.35652 10.41860 -0.00535 0.01510 0.02933 608.71862 258.76826 1131.58482 -0.00737 0.00000 0.00000 0.00000 + C 0.44086 1.41038 10.47530 -0.02971 -0.00553 -0.01410 64.62280 -367.72780 -424.66900 -0.01528 0.00000 0.00000 0.00000 + C 1.75729 2.27729 -0.48589 -0.02957 0.02276 -0.00106 285.47718 551.34762 302.26708 0.00180 0.00000 0.00000 0.00000 + C 4.56648 2.30969 -0.61363 -0.00669 -0.05388 0.01276 -763.39593 -721.66493 645.21797 0.00027 0.00000 0.00000 0.00000 + C 2.44623 3.50525 -0.45122 -0.03387 0.01215 -0.01247 -365.50320 -1000.39214 82.44060 0.00198 0.00000 0.00000 0.00000 + C 3.84602 3.48899 -0.46856 0.01383 0.02850 -0.01407 -263.36120 -80.82332 216.38457 0.01570 0.00000 0.00000 0.00000 + C 6.78253 2.58205 10.56326 0.04655 0.03167 -0.00704 161.73060 12.72536 -1118.11928 0.01059 0.00000 0.00000 0.00000 + C 1.12123 2.66177 10.37778 -0.00532 -0.03839 0.01597 -303.64629 127.94114 997.81638 0.00770 0.00000 0.00000 0.00000 + C 7.52992 3.83427 10.63087 -0.03267 0.00680 -0.02480 1037.16863 -58.22506 90.94498 -0.02397 0.00000 0.00000 0.00000 + C 0.42520 3.88066 10.47914 -0.01775 -0.00864 0.00720 45.17562 -23.52250 -544.27729 0.00274 0.00000 0.00000 0.00000 +32 +time= 746.000 (fs) Energy= -186.52924 (Hartree) Temperature= 421.556 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00851 -0.17836 -0.49409 -0.04119 0.00580 -0.00133 -159.76146 -501.37776 -311.43686 0.01417 0.00000 0.00000 0.00000 + C 0.29640 -0.07835 -0.51761 -0.01836 -0.05765 0.01325 -525.02502 544.66257 -1170.21171 0.00009 0.00000 0.00000 0.00000 + C 6.69444 1.02362 -0.46536 -0.00486 0.06825 -0.01080 266.68507 115.48117 -955.54118 -0.00437 0.00000 0.00000 0.00000 + C -0.41210 1.14468 -0.48497 -0.00825 -0.04418 0.00277 -362.83833 -149.99299 -535.57796 0.01593 0.00000 0.00000 0.00000 + C 2.51522 0.12022 10.45603 0.04859 0.03196 -0.00103 54.39745 -206.08830 1005.48132 0.01378 0.00000 0.00000 0.00000 + C 5.36216 0.20107 10.67279 -0.01499 -0.01693 -0.01709 305.49214 293.26438 -928.59229 0.01127 0.00000 0.00000 0.00000 + C 3.29215 1.35648 10.44607 -0.05988 0.01157 0.00723 1144.41581 -717.97065 133.14174 -0.01510 0.00000 0.00000 0.00000 + C 4.67318 1.42536 10.56338 0.01270 0.00075 -0.00470 -26.60904 -582.27613 -429.91434 0.01305 0.00000 0.00000 0.00000 + C 5.97236 2.28812 -0.53132 0.01209 -0.00078 -0.00018 172.80233 -116.55234 267.01204 -0.01812 0.00000 0.00000 0.00000 + C 0.28582 2.33519 -0.42071 0.03647 0.00376 -0.00922 -396.29056 284.58891 -1253.54855 -0.00415 0.00000 0.00000 0.00000 + C 6.69314 3.55124 -0.52388 0.00576 -0.05600 0.01602 4.77549 1051.02856 -209.42547 0.01229 0.00000 0.00000 0.00000 + C -0.41877 3.53836 -0.41762 0.01081 0.04636 -0.01545 -38.83654 -459.38871 -121.87090 -0.00993 0.00000 0.00000 0.00000 + C 2.51900 2.57362 10.41976 0.03478 0.02429 -0.00634 -229.34595 685.01441 592.98346 -0.00356 0.00000 0.00000 0.00000 + C 5.40010 2.66073 10.54409 -0.04256 -0.00431 0.01264 422.33383 -69.43288 -105.89253 -0.00327 0.00000 0.00000 0.00000 + C 3.22041 3.83771 10.43745 0.01161 -0.02442 0.01953 107.96387 1035.30488 639.71361 0.00402 0.00000 0.00000 0.00000 + C 4.63205 3.89100 10.62785 0.02316 -0.01787 -0.01772 342.64271 25.32422 -247.88230 -0.01705 0.00000 0.00000 0.00000 + C 1.67348 -0.18839 -0.54365 0.06255 0.03445 0.00259 94.13381 562.60046 626.74907 -0.01511 0.00000 0.00000 0.00000 + C 4.56197 -0.19685 -0.48874 0.00696 0.00315 -0.01402 -160.00014 209.85482 512.59075 -0.01719 0.00000 0.00000 0.00000 + C 2.46057 1.08720 -0.63144 -0.04020 -0.05817 0.01638 -867.62276 -598.88627 272.24455 0.00229 0.00000 0.00000 0.00000 + C 3.84947 1.01242 -0.64405 0.02617 0.03752 0.01488 281.01770 73.83716 1054.08827 0.00198 0.00000 0.00000 0.00000 + C 6.74792 0.16070 10.55188 0.06512 -0.02042 0.01272 -305.50845 201.45987 1.12626 0.00129 0.00000 0.00000 0.00000 + C 1.14281 0.16826 10.50502 -0.02806 0.01624 -0.01209 -216.20226 -422.42655 -181.44002 0.01374 0.00000 0.00000 0.00000 + C 7.51891 1.35973 10.43112 -0.01159 0.01034 0.02356 586.59709 321.18010 1252.91823 -0.00459 0.00000 0.00000 0.00000 + C 0.44028 1.40647 10.47047 -0.02695 -0.00363 -0.01022 -58.18735 -390.61086 -482.89677 -0.01493 0.00000 0.00000 0.00000 + C 1.75892 2.28375 -0.48291 -0.03766 0.00814 -0.00381 163.22339 645.45646 297.96691 0.00395 0.00000 0.00000 0.00000 + C 4.55857 2.30024 -0.60665 0.00305 -0.04329 0.01310 -791.03282 -944.44995 698.07433 0.00128 0.00000 0.00000 0.00000 + C 2.44117 3.49575 -0.45091 -0.02606 0.02857 -0.01117 -505.54075 -950.14635 30.96157 0.00437 0.00000 0.00000 0.00000 + C 3.84396 3.48936 -0.46698 0.01258 0.02412 -0.01337 -206.16914 37.01779 158.31205 0.01252 0.00000 0.00000 0.00000 + C 6.78607 2.58348 10.55179 0.04778 0.03261 -0.00230 354.20024 143.66075 -1147.14299 0.01106 0.00000 0.00000 0.00000 + C 1.11797 2.66147 10.38842 0.00019 -0.04037 0.01254 -325.62148 -30.78157 1063.94149 0.00823 0.00000 0.00000 0.00000 + C 7.53894 3.83397 10.63075 -0.04424 0.00926 -0.02663 902.11036 -30.11512 -11.50285 -0.02489 0.00000 0.00000 0.00000 + C 0.42492 3.88006 10.47400 -0.01569 -0.00907 0.00944 -28.19922 -59.24005 -514.42895 0.00694 0.00000 0.00000 0.00000 +32 +time= 747.000 (fs) Energy= -186.53197 (Hartree) Temperature= 436.369 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00521 -0.18313 -0.49725 -0.03879 0.01950 -0.00065 -330.02631 -477.39371 -316.83468 0.01403 0.00000 0.00000 0.00000 + C 0.29039 -0.07529 -0.52877 -0.00900 -0.06222 0.01652 -600.90358 306.31541 -1115.32237 -0.00157 0.00000 0.00000 0.00000 + C 6.69691 1.02759 -0.47536 -0.01255 0.06072 -0.00856 246.61033 397.66795 -1000.09633 -0.00350 0.00000 0.00000 0.00000 + C -0.41607 1.14136 -0.49021 -0.00351 -0.03647 0.00068 -396.94776 -332.65484 -524.03614 0.01769 0.00000 0.00000 0.00000 + C 2.51777 0.11948 10.46604 0.04283 0.03711 -0.00279 255.33067 -73.95925 1001.34235 0.01549 0.00000 0.00000 0.00000 + C 5.36459 0.20330 10.66280 -0.01417 -0.02306 -0.01490 243.52033 223.25220 -999.14535 0.01423 0.00000 0.00000 0.00000 + C 3.30112 1.34978 10.44770 -0.07283 0.02183 0.00757 896.86170 -670.13147 163.15170 -0.01587 0.00000 0.00000 0.00000 + C 4.67344 1.41957 10.55888 0.01866 0.00793 -0.00413 25.91495 -579.16564 -449.24348 0.01607 0.00000 0.00000 0.00000 + C 5.97459 2.28693 -0.52865 0.00680 0.00177 -0.00149 222.82097 -119.79646 266.37341 -0.02108 0.00000 0.00000 0.00000 + C 0.28337 2.33819 -0.43363 0.03708 -0.00169 -0.00600 -245.48523 300.11976 -1291.55769 -0.00582 0.00000 0.00000 0.00000 + C 6.69342 3.55944 -0.52531 0.00511 -0.06881 0.01588 28.60625 819.48593 -143.08537 0.01412 0.00000 0.00000 0.00000 + C -0.41871 3.53568 -0.41948 0.00898 0.05327 -0.01818 5.87619 -267.73518 -185.63705 -0.00858 0.00000 0.00000 0.00000 + C 2.51814 2.58148 10.42543 0.03812 0.01596 -0.00565 -85.52430 785.44359 566.87117 -0.01036 0.00000 0.00000 0.00000 + C 5.40256 2.65986 10.54355 -0.04175 -0.00478 0.01074 246.37109 -87.27392 -53.52780 -0.00727 0.00000 0.00000 0.00000 + C 3.22197 3.84705 10.44466 0.01285 -0.03531 0.01874 156.00443 934.31553 720.58168 0.00782 0.00000 0.00000 0.00000 + C 4.63644 3.89051 10.62464 0.02254 -0.01677 -0.01732 438.40874 -48.57803 -321.03301 -0.01801 0.00000 0.00000 0.00000 + C 1.67700 -0.18134 -0.53728 0.05072 0.02608 0.00019 352.78401 705.02525 637.54234 -0.01533 0.00000 0.00000 0.00000 + C 4.56066 -0.19462 -0.48419 0.00753 -0.00210 -0.01425 -131.19926 222.87947 454.71192 -0.01618 0.00000 0.00000 0.00000 + C 2.45024 1.07881 -0.62804 -0.02641 -0.04705 0.01791 -1033.81275 -839.41393 340.06709 -0.00121 0.00000 0.00000 0.00000 + C 3.85336 1.01470 -0.63289 0.01127 0.03177 0.01335 389.25204 228.95123 1115.72312 0.00413 0.00000 0.00000 0.00000 + C 6.74755 0.16187 10.55241 0.07105 -0.01918 0.01273 -36.22897 117.04763 53.80832 -0.00205 0.00000 0.00000 0.00000 + C 1.13949 0.16471 10.50271 -0.02147 0.01852 -0.01172 -332.20834 -355.26890 -231.33137 0.01031 0.00000 0.00000 0.00000 + C 7.52430 1.36337 10.44463 -0.01721 0.00576 0.01759 538.71023 363.94505 1350.45373 -0.00184 0.00000 0.00000 0.00000 + C 0.43858 1.40242 10.46522 -0.02313 -0.00175 -0.00616 -169.58487 -405.62862 -525.04789 -0.01346 0.00000 0.00000 0.00000 + C 1.75900 2.29054 -0.48009 -0.04480 -0.00818 -0.00665 7.53954 679.09369 282.33259 0.00606 0.00000 0.00000 0.00000 + C 4.55078 2.28901 -0.59913 0.01251 -0.02902 0.01335 -778.41932 -1123.44918 752.34036 0.00214 0.00000 0.00000 0.00000 + C 2.43504 3.48743 -0.45106 -0.01535 0.04464 -0.00982 -613.26038 -832.04679 -15.12641 0.00690 0.00000 0.00000 0.00000 + C 3.84241 3.49073 -0.46594 0.01027 0.01787 -0.01261 -154.13872 136.73590 103.15919 0.00820 0.00000 0.00000 0.00000 + C 6.79159 2.58627 10.54022 0.04453 0.03218 0.00252 551.75013 278.50290 -1156.54060 0.01053 0.00000 0.00000 0.00000 + C 1.11473 2.65949 10.39957 0.00571 -0.03997 0.00901 -324.81057 -197.68561 1115.90512 0.00786 0.00000 0.00000 0.00000 + C 7.54614 3.83405 10.62954 -0.05308 0.01133 -0.02811 719.22641 8.15881 -121.51686 -0.02414 0.00000 0.00000 0.00000 + C 0.42399 3.87910 10.46925 -0.01262 -0.00981 0.01138 -93.03766 -96.75879 -475.28168 0.01067 0.00000 0.00000 0.00000 +32 +time= 748.000 (fs) Energy= -186.53557 (Hartree) Temperature= 457.375 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 6.00031 -0.18710 -0.50045 -0.03347 0.03095 -0.00012 -490.37906 -396.77287 -319.39938 0.01289 0.00000 0.00000 0.00000 + C 0.28401 -0.07480 -0.53924 0.00097 -0.06385 0.01959 -638.11710 49.03855 -1046.92335 -0.00343 0.00000 0.00000 0.00000 + C 6.69886 1.03408 -0.48571 -0.01999 0.04990 -0.00625 194.74915 648.70313 -1035.38860 -0.00217 0.00000 0.00000 0.00000 + C -0.42018 1.13652 -0.49542 0.00214 -0.02721 -0.00135 -411.45204 -483.46754 -521.12611 0.01885 0.00000 0.00000 0.00000 + C 2.52210 0.12027 10.47594 0.03387 0.04029 -0.00449 432.42597 79.48339 989.91496 0.01625 0.00000 0.00000 0.00000 + C 5.36644 0.20458 10.65220 -0.01053 -0.02822 -0.01283 184.92345 127.91480 -1060.65498 0.01618 0.00000 0.00000 0.00000 + C 3.30708 1.34398 10.44965 -0.08013 0.03105 0.00803 595.76669 -579.89455 194.57324 -0.01597 0.00000 0.00000 0.00000 + C 4.67447 1.41410 10.55422 0.02180 0.01400 -0.00355 103.08460 -546.38929 -466.21597 0.01851 0.00000 0.00000 0.00000 + C 5.97710 2.28580 -0.52605 0.00145 0.00411 -0.00263 250.95461 -112.50259 260.31711 -0.02268 0.00000 0.00000 0.00000 + C 0.28244 2.34112 -0.44679 0.03530 -0.00729 -0.00282 -92.16356 293.13850 -1316.25448 -0.00755 0.00000 0.00000 0.00000 + C 6.69392 3.56479 -0.52608 0.00338 -0.07613 0.01554 49.74050 534.99476 -77.32826 0.01505 0.00000 0.00000 0.00000 + C -0.41828 3.53521 -0.42209 0.00735 0.05626 -0.02051 43.02876 -47.51259 -260.67472 -0.00674 0.00000 0.00000 0.00000 + C 2.51886 2.58999 10.43086 0.03828 0.00760 -0.00474 72.11253 851.44375 543.61221 -0.01604 0.00000 0.00000 0.00000 + C 5.40330 2.65879 10.54346 -0.03700 -0.00541 0.00859 73.76445 -107.06337 -9.03105 -0.01102 0.00000 0.00000 0.00000 + C 3.22406 3.85494 10.45264 0.01438 -0.04353 0.01769 209.15521 788.30849 798.19114 0.01120 0.00000 0.00000 0.00000 + C 4.64175 3.88933 10.62072 0.02043 -0.01540 -0.01675 531.59880 -117.90413 -392.52869 -0.01789 0.00000 0.00000 0.00000 + C 1.68263 -0.17321 -0.53089 0.03552 0.01519 -0.00212 562.50838 812.84875 638.45115 -0.01448 0.00000 0.00000 0.00000 + C 4.55966 -0.19248 -0.48023 0.00743 -0.00647 -0.01434 -100.07437 214.20940 395.88995 -0.01420 0.00000 0.00000 0.00000 + C 2.43881 1.06847 -0.62389 -0.01098 -0.03177 0.01924 -1142.97524 -1033.95132 414.21294 -0.00420 0.00000 0.00000 0.00000 + C 3.85772 1.01831 -0.62118 -0.00437 0.02313 0.01175 435.86302 360.28858 1171.01318 0.00594 0.00000 0.00000 0.00000 + C 6.75013 0.16225 10.55348 0.07188 -0.01682 0.01268 257.53549 37.73862 106.53471 -0.00534 0.00000 0.00000 0.00000 + C 1.13528 0.16192 10.49991 -0.01325 0.01930 -0.01116 -420.96305 -278.71755 -279.67051 0.00669 0.00000 0.00000 0.00000 + C 7.52897 1.36725 10.45886 -0.02185 0.00165 0.01161 467.58160 387.75011 1423.28921 0.00076 0.00000 0.00000 0.00000 + C 0.43593 1.39829 10.45971 -0.01852 0.00015 -0.00202 -265.19492 -412.86634 -550.40630 -0.01097 0.00000 0.00000 0.00000 + C 1.75722 2.29699 -0.47754 -0.05028 -0.02425 -0.00947 -177.67160 645.25778 254.94301 0.00769 0.00000 0.00000 0.00000 + C 4.54352 2.27657 -0.59105 0.02137 -0.01166 0.01342 -726.66807 -1243.44225 807.66722 0.00283 0.00000 0.00000 0.00000 + C 2.42827 3.48096 -0.45161 -0.00311 0.05881 -0.00852 -676.72550 -647.50219 -55.63070 0.00903 0.00000 0.00000 0.00000 + C 3.84130 3.49283 -0.46543 0.00722 0.01040 -0.01177 -111.68741 210.59925 51.12156 0.00318 0.00000 0.00000 0.00000 + C 6.79895 2.59038 10.52876 0.03704 0.03023 0.00731 735.87661 411.52949 -1146.00508 0.00907 0.00000 0.00000 0.00000 + C 1.11171 2.65586 10.41111 0.01101 -0.03716 0.00531 -301.17314 -362.93140 1153.24986 0.00666 0.00000 0.00000 0.00000 + C 7.55113 3.83460 10.62716 -0.05853 0.01304 -0.02921 499.78505 55.00612 -237.64399 -0.02173 0.00000 0.00000 0.00000 + C 0.42253 3.87772 10.46496 -0.00883 -0.01082 0.01310 -145.20981 -137.33548 -428.09930 0.01364 0.00000 0.00000 0.00000 +32 +time= 749.000 (fs) Energy= -186.53970 (Hartree) Temperature= 483.129 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.99402 -0.18979 -0.50365 -0.02551 0.03866 0.00023 -628.75813 -268.81727 -319.78856 0.01084 0.00000 0.00000 0.00000 + C 0.27767 -0.07695 -0.54889 0.01044 -0.06221 0.02231 -634.11665 -214.96798 -965.83366 -0.00534 0.00000 0.00000 0.00000 + C 6.69998 1.04263 -0.49632 -0.02627 0.03674 -0.00385 112.11355 854.99356 -1061.13020 -0.00027 0.00000 0.00000 0.00000 + C -0.42421 1.13056 -0.50069 0.00810 -0.01736 -0.00328 -402.62290 -595.97904 -526.60021 0.01918 0.00000 0.00000 0.00000 + C 2.52782 0.12273 10.48566 0.02288 0.04085 -0.00619 572.48434 246.05366 971.43187 0.01615 0.00000 0.00000 0.00000 + C 5.36786 0.20469 10.64106 -0.00446 -0.03198 -0.01088 141.37969 11.22357 -1113.59663 0.01709 0.00000 0.00000 0.00000 + C 3.30972 1.33947 10.45192 -0.08120 0.03924 0.00860 264.46153 -451.51723 227.88767 -0.01549 0.00000 0.00000 0.00000 + C 4.67640 1.40922 10.54941 0.02164 0.01864 -0.00299 193.22765 -488.49796 -480.79600 0.02008 0.00000 0.00000 0.00000 + C 5.97967 2.28485 -0.52355 -0.00371 0.00633 -0.00353 256.96224 -95.52134 249.53754 -0.02290 0.00000 0.00000 0.00000 + C 0.28298 2.34375 -0.46007 0.03126 -0.01240 0.00028 53.78093 262.99388 -1327.81745 -0.00909 0.00000 0.00000 0.00000 + C 6.69456 3.56699 -0.52621 0.00036 -0.07719 0.01502 63.70478 220.23088 -12.98606 0.01481 0.00000 0.00000 0.00000 + C -0.41755 3.53706 -0.42554 0.00597 0.05493 -0.02233 73.40815 185.09149 -345.36163 -0.00461 0.00000 0.00000 0.00000 + C 2.52117 2.59882 10.43610 0.03558 -0.00070 -0.00365 230.38710 882.86074 524.10900 -0.02033 0.00000 0.00000 0.00000 + C 5.40251 2.65750 10.54373 -0.02897 -0.00616 0.00623 -79.20619 -129.45688 26.58366 -0.01426 0.00000 0.00000 0.00000 + C 3.22675 3.86102 10.46136 0.01591 -0.04839 0.01641 268.60820 608.33673 871.44421 0.01387 0.00000 0.00000 0.00000 + C 4.64791 3.88752 10.61610 0.01699 -0.01386 -0.01604 616.07938 -181.60085 -461.68073 -0.01669 0.00000 0.00000 0.00000 + C 1.68972 -0.16446 -0.52459 0.01808 0.00141 -0.00425 709.38697 875.62645 629.79908 -0.01231 0.00000 0.00000 0.00000 + C 4.55897 -0.19060 -0.47686 0.00649 -0.00966 -0.01435 -69.33978 187.44217 336.71010 -0.01153 0.00000 0.00000 0.00000 + C 2.42692 1.05681 -0.61895 0.00528 -0.01259 0.02019 -1188.35337 -1165.29519 493.88014 -0.00615 0.00000 0.00000 0.00000 + C 3.86190 1.02287 -0.60898 -0.01950 0.01185 0.01014 417.80147 455.90315 1219.68758 0.00732 0.00000 0.00000 0.00000 + C 6.75568 0.16193 10.55507 0.06752 -0.01354 0.01249 554.72267 -31.81155 159.06103 -0.00838 0.00000 0.00000 0.00000 + C 1.13053 0.15994 10.49666 -0.00428 0.01859 -0.01035 -475.73316 -198.92735 -325.71990 0.00314 0.00000 0.00000 0.00000 + C 7.53275 1.37120 10.47358 -0.02519 -0.00177 0.00576 377.23018 394.55384 1471.40803 0.00305 0.00000 0.00000 0.00000 + C 0.43251 1.39417 10.45413 -0.01332 0.00204 0.00207 -341.76011 -412.26127 -558.66036 -0.00766 0.00000 0.00000 0.00000 + C 1.75337 2.30244 -0.47538 -0.05302 -0.03790 -0.01204 -385.54037 544.98352 215.87211 0.00846 0.00000 0.00000 0.00000 + C 4.53713 2.26366 -0.58242 0.02933 0.00772 0.01318 -638.32007 -1291.67397 863.24708 0.00337 0.00000 0.00000 0.00000 + C 2.42138 3.47691 -0.45252 0.00900 0.06925 -0.00725 -689.59425 -404.36121 -90.75206 0.01021 0.00000 0.00000 0.00000 + C 3.84048 3.49537 -0.46541 0.00373 0.00249 -0.01075 -81.85269 253.59833 2.57391 -0.00201 0.00000 0.00000 0.00000 + C 6.80784 2.59575 10.51761 0.02597 0.02674 0.01187 889.02262 536.51559 -1115.69563 0.00684 0.00000 0.00000 0.00000 + C 1.10916 2.65069 10.42286 0.01575 -0.03215 0.00163 -255.66014 -516.56993 1175.30849 0.00478 0.00000 0.00000 0.00000 + C 7.55371 3.83569 10.62358 -0.06005 0.01439 -0.02992 257.79699 108.91809 -358.30406 -0.01779 0.00000 0.00000 0.00000 + C 0.42072 3.87590 10.46123 -0.00461 -0.01193 0.01463 -181.70063 -182.06661 -373.81836 0.01559 0.00000 0.00000 0.00000 +32 +time= 750.000 (fs) Energy= -186.54385 (Hartree) Temperature= 510.876 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.98668 -0.19088 -0.50683 -0.01532 0.04198 0.00044 -734.27361 -108.99120 -318.75604 0.00807 0.00000 0.00000 0.00000 + C 0.27176 -0.08167 -0.55763 0.01864 -0.05701 0.02456 -590.99592 -472.17297 -873.52873 -0.00710 0.00000 0.00000 0.00000 + C 6.70001 1.05270 -0.50709 -0.03050 0.02206 -0.00145 3.47747 1006.88582 -1076.96237 0.00213 0.00000 0.00000 0.00000 + C -0.42790 1.12388 -0.50609 0.01361 -0.00782 -0.00514 -369.16620 -667.75782 -540.10149 0.01849 0.00000 0.00000 0.00000 + C 2.53449 0.12688 10.49512 0.01099 0.03825 -0.00787 667.05023 414.95546 945.89906 0.01533 0.00000 0.00000 0.00000 + C 5.36909 0.20348 10.62948 0.00335 -0.03384 -0.00904 122.91728 -120.99730 -1158.49877 0.01698 0.00000 0.00000 0.00000 + C 3.30901 1.33657 10.45456 -0.07612 0.04646 0.00917 -71.30233 -289.27785 263.51747 -0.01446 0.00000 0.00000 0.00000 + C 4.67923 1.40510 10.54448 0.01831 0.02150 -0.00246 282.67590 -411.44782 -493.08739 0.02057 0.00000 0.00000 0.00000 + C 5.98208 2.28415 -0.52120 -0.00854 0.00857 -0.00420 241.60627 -69.34671 235.02265 -0.02173 0.00000 0.00000 0.00000 + C 0.28481 2.34587 -0.47333 0.02512 -0.01654 0.00328 182.98947 211.72572 -1326.57784 -0.01013 0.00000 0.00000 0.00000 + C 6.69521 3.56600 -0.52572 -0.00380 -0.07205 0.01427 65.18514 -98.93854 49.18447 0.01329 0.00000 0.00000 0.00000 + C -0.41657 3.54118 -0.42991 0.00473 0.04912 -0.02369 98.08459 412.19777 -437.62558 -0.00232 0.00000 0.00000 0.00000 + C 2.52494 2.60762 10.44119 0.03046 -0.00890 -0.00238 377.44999 879.93516 509.09242 -0.02308 0.00000 0.00000 0.00000 + C 5.40052 2.65595 10.54425 -0.01866 -0.00697 0.00370 -199.02829 -154.93286 52.40619 -0.01677 0.00000 0.00000 0.00000 + C 3.23009 3.86510 10.47075 0.01710 -0.04941 0.01489 334.36451 408.24083 939.35278 0.01555 0.00000 0.00000 0.00000 + C 4.65478 3.88513 10.61082 0.01231 -0.01222 -0.01508 686.28805 -238.90284 -527.89786 -0.01450 0.00000 0.00000 0.00000 + C 1.69756 -0.15564 -0.51847 -0.00046 -0.01506 -0.00612 784.13415 881.46047 612.30106 -0.00876 0.00000 0.00000 0.00000 + C 4.55854 -0.18913 -0.47409 0.00459 -0.01147 -0.01420 -42.51429 147.47382 277.47407 -0.00833 0.00000 0.00000 0.00000 + C 2.41526 1.04464 -0.61318 0.02148 0.00964 0.02069 -1166.53465 -1217.36416 577.44902 -0.00678 0.00000 0.00000 0.00000 + C 3.86527 1.02792 -0.59637 -0.03297 -0.00127 0.00857 337.15733 504.90228 1261.70407 0.00817 0.00000 0.00000 0.00000 + C 6.76402 0.16105 10.55718 0.05840 -0.00951 0.01206 833.86228 -87.79559 210.77367 -0.01095 0.00000 0.00000 0.00000 + C 1.12559 0.15871 10.49297 0.00457 0.01645 -0.00928 -493.43485 -122.07658 -368.42679 -0.00009 0.00000 0.00000 0.00000 + C 7.53548 1.37507 10.48853 -0.02699 -0.00430 0.00015 273.04459 387.22423 1495.31459 0.00484 0.00000 0.00000 0.00000 + C 0.42854 1.39013 10.44863 -0.00791 0.00385 0.00600 -396.87690 -403.84953 -550.02597 -0.00374 0.00000 0.00000 0.00000 + C 1.74732 2.30633 -0.47372 -0.05211 -0.04711 -0.01426 -604.77237 388.27863 166.16501 0.00819 0.00000 0.00000 0.00000 + C 4.53196 2.25106 -0.57324 0.03595 0.02771 0.01263 -517.06002 -1259.76860 917.83162 0.00368 0.00000 0.00000 0.00000 + C 2.41485 3.47573 -0.45373 0.01940 0.07428 -0.00607 -652.40056 -118.05584 -120.65452 0.01002 0.00000 0.00000 0.00000 + C 3.83981 3.49801 -0.46582 0.00020 -0.00507 -0.00954 -66.44264 263.86663 -41.79675 -0.00690 0.00000 0.00000 0.00000 + C 6.81780 2.60222 10.50694 0.01228 0.02154 0.01613 996.38495 647.06488 -1066.52630 0.00410 0.00000 0.00000 0.00000 + C 1.10725 2.64420 10.43468 0.01966 -0.02527 -0.00196 -190.57514 -649.51869 1182.14373 0.00244 0.00000 0.00000 0.00000 + C 7.55381 3.83737 10.61876 -0.05728 0.01534 -0.03012 9.51084 168.39248 -481.91017 -0.01252 0.00000 0.00000 0.00000 + C 0.41871 3.87359 10.45809 -0.00037 -0.01297 0.01598 -200.80530 -231.40926 -313.25533 0.01631 0.00000 0.00000 0.00000 +32 +time= 751.000 (fs) Energy= -186.54743 (Hartree) Temperature= 536.876 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.97870 -0.19023 -0.51000 -0.00370 0.04105 0.00050 -797.61894 64.56276 -316.88796 0.00480 0.00000 0.00000 0.00000 + C 0.26662 -0.08875 -0.56535 0.02515 -0.04818 0.02624 -513.96413 -707.89574 -771.92602 -0.00840 0.00000 0.00000 0.00000 + C 6.69879 1.06368 -0.51792 -0.03200 0.00659 0.00090 -122.64010 1098.08375 -1082.92647 0.00483 0.00000 0.00000 0.00000 + C -0.43103 1.11688 -0.51170 0.01803 0.00071 -0.00690 -312.92329 -700.08339 -561.31142 0.01658 0.00000 0.00000 0.00000 + C 2.54162 0.13261 10.50425 -0.00076 0.03233 -0.00948 712.47597 573.12575 913.42278 0.01395 0.00000 0.00000 0.00000 + C 5.37045 0.20088 10.61752 0.01171 -0.03350 -0.00728 136.73925 -260.90948 -1195.82935 0.01591 0.00000 0.00000 0.00000 + C 3.30515 1.33560 10.45757 -0.06555 0.05253 0.00960 -386.03768 -97.17261 301.47630 -0.01284 0.00000 0.00000 0.00000 + C 4.68281 1.40188 10.53945 0.01243 0.02235 -0.00189 358.37008 -322.54908 -503.21969 0.01983 0.00000 0.00000 0.00000 + C 5.98415 2.28381 -0.51903 -0.01308 0.01084 -0.00462 206.27910 -33.90067 217.70224 -0.01917 0.00000 0.00000 0.00000 + C 0.28768 2.34730 -0.48646 0.01711 -0.01951 0.00614 286.84885 143.36421 -1312.98101 -0.01041 0.00000 0.00000 0.00000 + C 6.69570 3.56203 -0.52464 -0.00854 -0.06136 0.01327 49.47665 -396.81261 108.21161 0.01055 0.00000 0.00000 0.00000 + C -0.41539 3.54733 -0.43527 0.00328 0.03894 -0.02445 117.60539 615.29939 -535.54057 -0.00000 0.00000 0.00000 0.00000 + C 2.52998 2.61605 10.44619 0.02356 -0.01679 -0.00097 503.38659 843.14494 499.30816 -0.02423 0.00000 0.00000 0.00000 + C 5.39775 2.65411 10.54493 -0.00713 -0.00777 0.00107 -276.20691 -183.74563 67.74840 -0.01836 0.00000 0.00000 0.00000 + C 3.23414 3.86714 10.48076 0.01767 -0.04650 0.01315 405.06831 203.96949 1000.96693 0.01609 0.00000 0.00000 0.00000 + C 4.66215 3.88223 10.60492 0.00678 -0.01052 -0.01392 737.16570 -289.42101 -590.21695 -0.01148 0.00000 0.00000 0.00000 + C 1.70539 -0.14745 -0.51260 -0.01877 -0.03323 -0.00767 782.19794 819.19341 587.04937 -0.00403 0.00000 0.00000 0.00000 + C 4.55831 -0.18813 -0.47190 0.00173 -0.01194 -0.01390 -23.55360 100.06254 218.81023 -0.00475 0.00000 0.00000 0.00000 + C 2.40448 1.03287 -0.60655 0.03674 0.03350 0.02068 -1077.75356 -1177.50049 663.04099 -0.00617 0.00000 0.00000 0.00000 + C 3.86728 1.03291 -0.58340 -0.04377 -0.01470 0.00705 200.84612 499.67029 1297.18833 0.00838 0.00000 0.00000 0.00000 + C 6.77477 0.15978 10.55978 0.04532 -0.00484 0.01125 1075.29968 -127.12774 260.67951 -0.01283 0.00000 0.00000 0.00000 + C 1.12085 0.15817 10.48891 0.01263 0.01307 -0.00793 -474.55771 -54.05422 -406.76725 -0.00285 0.00000 0.00000 0.00000 + C 7.53709 1.37876 10.50349 -0.02705 -0.00575 -0.00524 161.44155 369.45097 1495.98856 0.00596 0.00000 0.00000 0.00000 + C 0.42425 1.38625 10.44338 -0.00256 0.00559 0.00969 -429.58256 -387.90553 -525.18364 0.00050 0.00000 0.00000 0.00000 + C 1.73912 2.30826 -0.47264 -0.04670 -0.05057 -0.01601 -820.23826 193.48590 107.25224 0.00691 0.00000 0.00000 0.00000 + C 4.52828 2.23961 -0.56354 0.04069 0.04661 0.01170 -368.44054 -1145.21383 970.10133 0.00367 0.00000 0.00000 0.00000 + C 2.40913 3.47762 -0.45519 0.02690 0.07291 -0.00494 -572.20306 189.07485 -145.71696 0.00831 0.00000 0.00000 0.00000 + C 3.83916 3.50044 -0.46664 -0.00299 -0.01162 -0.00814 -65.61895 242.90225 -81.20307 -0.01107 0.00000 0.00000 0.00000 + C 6.82827 2.60958 10.49694 -0.00285 0.01467 0.01998 1047.15640 736.11026 -999.80672 0.00108 0.00000 0.00000 0.00000 + C 1.10616 2.63666 10.44642 0.02252 -0.01692 -0.00540 -109.31960 -753.98835 1174.07623 -0.00019 0.00000 0.00000 0.00000 + C 7.55153 3.83969 10.61269 -0.05014 0.01574 -0.02985 -227.34899 231.81799 -606.38105 -0.00623 0.00000 0.00000 0.00000 + C 0.41669 3.87074 10.45562 0.00358 -0.01371 0.01716 -202.34970 -285.03834 -247.12511 0.01570 0.00000 0.00000 0.00000 +32 +time= 752.000 (fs) Energy= -186.54991 (Hartree) Temperature= 557.203 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.97057 -0.18789 -0.51315 0.00827 0.03668 0.00050 -812.96050 234.27535 -314.81462 0.00128 0.00000 0.00000 0.00000 + C 0.26252 -0.09782 -0.57198 0.02997 -0.03591 0.02723 -409.99442 -907.08096 -663.42722 -0.00897 0.00000 0.00000 0.00000 + C 6.69624 1.07493 -0.52871 -0.03038 -0.00899 0.00313 -254.98900 1125.32698 -1079.18538 0.00748 0.00000 0.00000 0.00000 + C -0.43342 1.10991 -0.51760 0.02077 0.00783 -0.00845 -238.39565 -697.14270 -589.80099 0.01335 0.00000 0.00000 0.00000 + C 2.54871 0.13968 10.51299 -0.01164 0.02338 -0.01098 709.28182 706.77924 874.25585 0.01213 0.00000 0.00000 0.00000 + C 5.37230 0.19688 10.60526 0.01960 -0.03077 -0.00550 185.14240 -399.42878 -1225.90120 0.01392 0.00000 0.00000 0.00000 + C 3.29858 1.33680 10.46099 -0.05073 0.05719 0.00987 -657.07651 120.01737 341.21115 -0.01058 0.00000 0.00000 0.00000 + C 4.68691 1.39958 10.53434 0.00509 0.02115 -0.00119 409.72333 -230.13946 -510.99413 0.01781 0.00000 0.00000 0.00000 + C 5.98567 2.28392 -0.51704 -0.01723 0.01304 -0.00475 152.16742 10.91611 198.64286 -0.01527 0.00000 0.00000 0.00000 + C 0.29126 2.34793 -0.49934 0.00748 -0.02127 0.00875 357.56206 62.68443 -1287.58799 -0.00979 0.00000 0.00000 0.00000 + C 6.69584 3.55553 -0.52301 -0.01305 -0.04635 0.01198 14.14287 -650.49319 163.11745 0.00679 0.00000 0.00000 0.00000 + C -0.41408 3.55510 -0.44164 0.00121 0.02475 -0.02462 131.14684 776.28346 -636.60010 0.00223 0.00000 0.00000 0.00000 + C 2.53598 2.62379 10.45114 0.01536 -0.02401 0.00049 600.75750 773.71783 495.30873 -0.02385 0.00000 0.00000 0.00000 + C 5.39470 2.65195 10.54565 0.00454 -0.00850 -0.00156 -305.73773 -215.85813 72.20941 -0.01892 0.00000 0.00000 0.00000 + C 3.23892 3.86726 10.49131 0.01748 -0.03988 0.01114 478.11325 11.72880 1055.36836 0.01544 0.00000 0.00000 0.00000 + C 4.66980 3.87890 10.59844 0.00082 -0.00877 -0.01255 765.18405 -332.92395 -647.72654 -0.00784 0.00000 0.00000 0.00000 + C 1.71243 -0.14063 -0.50705 -0.03540 -0.05119 -0.00894 704.57651 681.80251 555.37402 0.00141 0.00000 0.00000 0.00000 + C 4.55814 -0.18762 -0.47029 -0.00193 -0.01130 -0.01340 -16.44858 50.69540 161.37307 -0.00088 0.00000 0.00000 0.00000 + C 2.39522 1.02248 -0.59906 0.04978 0.05667 0.02026 -925.89082 -1039.00258 748.55302 -0.00471 0.00000 0.00000 0.00000 + C 3.86748 1.03730 -0.57013 -0.05111 -0.02660 0.00554 19.85572 438.91071 1326.35759 0.00792 0.00000 0.00000 0.00000 + C 6.78739 0.15831 10.56286 0.02931 0.00040 0.00997 1262.66145 -147.13451 307.23497 -0.01381 0.00000 0.00000 0.00000 + C 1.11662 0.15817 10.48451 0.01938 0.00872 -0.00633 -422.37453 -0.00877 -439.54421 -0.00500 0.00000 0.00000 0.00000 + C 7.53759 1.38222 10.51823 -0.02539 -0.00608 -0.01038 49.57880 345.66496 1474.35525 0.00630 0.00000 0.00000 0.00000 + C 0.41985 1.38260 10.43853 0.00244 0.00719 0.01312 -440.18920 -364.80719 -485.08756 0.00479 0.00000 0.00000 0.00000 + C 1.72898 2.30810 -0.47223 -0.03659 -0.04815 -0.01720 -1013.36050 -15.61120 41.09198 0.00495 0.00000 0.00000 0.00000 + C 4.52628 2.23008 -0.55335 0.04291 0.06242 0.01038 -200.24226 -952.52326 1018.51422 0.00320 0.00000 0.00000 0.00000 + C 2.40452 3.48253 -0.45685 0.03092 0.06501 -0.00385 -461.01806 490.51624 -166.10328 0.00520 0.00000 0.00000 0.00000 + C 3.83838 3.50239 -0.46779 -0.00552 -0.01666 -0.00655 -78.02458 194.83864 -114.83404 -0.01420 0.00000 0.00000 0.00000 + C 6.83863 2.61755 10.48777 -0.01834 0.00628 0.02333 1035.32050 796.75770 -917.17218 -0.00199 0.00000 0.00000 0.00000 + C 1.10600 2.62842 10.45794 0.02418 -0.00775 -0.00864 -16.25405 -823.94495 1151.75856 -0.00290 0.00000 0.00000 0.00000 + C 7.54719 3.84266 10.60540 -0.03905 0.01540 -0.02907 -434.67186 296.89939 -729.78037 0.00070 0.00000 0.00000 0.00000 + C 0.41481 3.86732 10.45386 0.00701 -0.01397 0.01813 -187.58625 -341.71544 -176.16667 0.01380 0.00000 0.00000 0.00000 +32 +time= 753.000 (fs) Energy= -186.55103 (Hartree) Temperature= 569.128 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.96279 -0.18403 -0.51628 0.01955 0.02997 0.00054 -778.77925 385.95175 -312.70913 -0.00221 0.00000 0.00000 0.00000 + C 0.25966 -0.10838 -0.57749 0.03333 -0.02081 0.02746 -286.09829 -1055.56323 -550.83137 -0.00855 0.00000 0.00000 0.00000 + C 6.69243 1.08581 -0.53938 -0.02572 -0.02408 0.00518 -380.59809 1088.16629 -1066.23883 0.00970 0.00000 0.00000 0.00000 + C -0.43494 1.10326 -0.52385 0.02150 0.01332 -0.00982 -152.55874 -664.78083 -624.69970 0.00887 0.00000 0.00000 0.00000 + C 2.55532 0.14771 10.52128 -0.02096 0.01223 -0.01229 661.15473 803.44785 828.88277 0.00995 0.00000 0.00000 0.00000 + C 5.37497 0.19161 10.59277 0.02599 -0.02575 -0.00366 266.14438 -526.64390 -1248.62765 0.01111 0.00000 0.00000 0.00000 + C 3.28991 1.34037 10.46481 -0.03317 0.05985 0.00985 -866.82678 356.46854 382.05180 -0.00768 0.00000 0.00000 0.00000 + C 4.69122 1.39815 10.52918 -0.00263 0.01807 -0.00036 430.73688 -142.69985 -515.91249 0.01461 0.00000 0.00000 0.00000 + C 5.98648 2.28457 -0.51525 -0.02101 0.01494 -0.00467 80.89956 64.81892 179.04167 -0.01016 0.00000 0.00000 0.00000 + C 0.29514 2.34768 -0.51185 -0.00340 -0.02197 0.01104 388.46081 -25.24388 -1251.39308 -0.00827 0.00000 0.00000 0.00000 + C 6.69545 3.54710 -0.52088 -0.01649 -0.02843 0.01037 -39.82943 -842.11598 212.66651 0.00235 0.00000 0.00000 0.00000 + C -0.41272 3.56388 -0.44902 -0.00191 0.00728 -0.02414 136.12084 878.60605 -738.37864 0.00432 0.00000 0.00000 0.00000 + C 2.54263 2.63053 10.45611 0.00650 -0.03013 0.00199 664.26086 674.46981 497.35971 -0.02207 0.00000 0.00000 0.00000 + C 5.39183 2.64944 10.54631 0.01549 -0.00902 -0.00414 -286.98637 -250.97837 65.78077 -0.01839 0.00000 0.00000 0.00000 + C 3.24443 3.86573 10.50233 0.01646 -0.03028 0.00889 550.35226 -153.16761 1101.46570 0.01366 0.00000 0.00000 0.00000 + C 4.67748 3.87521 10.59145 -0.00510 -0.00710 -0.01093 768.56899 -369.19551 -699.60743 -0.00382 0.00000 0.00000 0.00000 + C 1.71801 -0.13593 -0.50186 -0.04871 -0.06601 -0.01018 558.18588 470.17179 518.41431 0.00689 0.00000 0.00000 0.00000 + C 4.55790 -0.18758 -0.46923 -0.00610 -0.00981 -0.01271 -24.45298 3.98832 105.98486 0.00315 0.00000 0.00000 0.00000 + C 2.38802 1.01443 -0.59074 0.05911 0.07614 0.01956 -720.09684 -804.71230 832.33379 -0.00297 0.00000 0.00000 0.00000 + C 3.86556 1.04059 -0.55664 -0.05423 -0.03500 0.00406 -191.46511 328.95666 1349.26589 0.00684 0.00000 0.00000 0.00000 + C 6.80123 0.15685 10.56634 0.01149 0.00607 0.00824 1383.81296 -145.48673 348.46965 -0.01374 0.00000 0.00000 0.00000 + C 1.11320 0.15853 10.47985 0.02450 0.00373 -0.00456 -342.26328 36.05745 -465.69812 -0.00650 0.00000 0.00000 0.00000 + C 7.53703 1.38543 10.53255 -0.02205 -0.00534 -0.01525 -55.42682 320.52061 1431.46189 0.00588 0.00000 0.00000 0.00000 + C 0.41555 1.37925 10.43422 0.00689 0.00860 0.01625 -430.12824 -335.05563 -430.83933 0.00880 0.00000 0.00000 0.00000 + C 1.71734 2.30596 -0.47253 -0.02225 -0.04079 -0.01778 -1164.65081 -214.69560 -29.99262 0.00281 0.00000 0.00000 0.00000 + C 4.52605 2.22314 -0.54274 0.04197 0.07341 0.00874 -22.86408 -694.44292 1061.44096 0.00217 0.00000 0.00000 0.00000 + C 2.40119 3.49012 -0.45867 0.03152 0.05162 -0.00282 -333.20513 759.32191 -182.00565 0.00117 0.00000 0.00000 0.00000 + C 3.83737 3.50365 -0.46920 -0.00705 -0.01989 -0.00480 -100.86881 125.94418 -141.88261 -0.01612 0.00000 0.00000 0.00000 + C 6.84822 2.62577 10.47957 -0.03312 -0.00316 0.02613 959.47291 822.74031 -820.68683 -0.00494 0.00000 0.00000 0.00000 + C 1.10683 2.61986 10.46910 0.02456 0.00165 -0.01163 83.69651 -855.96436 1116.04516 -0.00552 0.00000 0.00000 0.00000 + C 7.54122 3.84626 10.59690 -0.02467 0.01403 -0.02775 -596.15057 360.59629 -849.95590 0.00785 0.00000 0.00000 0.00000 + C 0.41322 3.86333 10.45285 0.00982 -0.01349 0.01886 -158.61795 -399.48003 -101.20604 0.01080 0.00000 0.00000 0.00000 +32 +time= 754.000 (fs) Energy= -186.55090 (Hartree) Temperature= 572.190 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.95581 -0.17893 -0.51938 0.02904 0.02194 0.00062 -697.96497 509.87864 -310.42505 -0.00545 0.00000 0.00000 0.00000 + C 0.25818 -0.11979 -0.58186 0.03546 -0.00378 0.02693 -148.31816 -1141.58292 -437.26739 -0.00698 0.00000 0.00000 0.00000 + C 6.68756 1.09570 -0.54982 -0.01863 -0.03786 0.00702 -486.96264 988.63115 -1044.76380 0.01115 0.00000 0.00000 0.00000 + C -0.43558 1.09717 -0.53050 0.02023 0.01723 -0.01095 -63.67918 -609.70212 -665.26551 0.00343 0.00000 0.00000 0.00000 + C 2.56107 0.15625 10.52906 -0.02831 0.00007 -0.01341 574.46380 854.03854 778.10688 0.00741 0.00000 0.00000 0.00000 + C 5.37870 0.18528 10.58013 0.03019 -0.01875 -0.00167 373.58788 -633.07833 -1263.71710 0.00764 0.00000 0.00000 0.00000 + C 3.27987 1.34641 10.46904 -0.01448 0.05978 0.00954 -1003.99920 603.94911 422.83269 -0.00426 0.00000 0.00000 0.00000 + C 4.69541 1.39747 10.52401 -0.00966 0.01347 0.00063 419.83273 -67.98042 -517.34401 0.01043 0.00000 0.00000 0.00000 + C 5.98642 2.28584 -0.51365 -0.02418 0.01616 -0.00437 -5.96435 126.60814 159.77662 -0.00408 0.00000 0.00000 0.00000 + C 0.29889 2.34652 -0.52391 -0.01497 -0.02177 0.01288 374.40863 -116.05325 -1205.71506 -0.00600 0.00000 0.00000 0.00000 + C 6.69437 3.53751 -0.51832 -0.01822 -0.00905 0.00846 -108.01591 -959.63321 255.59685 -0.00235 0.00000 0.00000 0.00000 + C -0.41144 3.57297 -0.45740 -0.00623 -0.01236 -0.02310 128.20068 908.71598 -838.16185 0.00619 0.00000 0.00000 0.00000 + C 2.54954 2.63603 10.46117 -0.00245 -0.03449 0.00345 691.13319 549.90207 505.61583 -0.01903 0.00000 0.00000 0.00000 + C 5.38960 2.64656 10.54679 0.02494 -0.00931 -0.00651 -222.95911 -288.25340 48.71302 -0.01681 0.00000 0.00000 0.00000 + C 3.25061 3.86294 10.51371 0.01462 -0.01873 0.00634 618.39114 -278.32592 1138.25823 0.01092 0.00000 0.00000 0.00000 + C 4.68496 3.87123 10.58400 -0.01044 -0.00543 -0.00914 747.48626 -398.53636 -744.76257 0.00035 0.00000 0.00000 0.00000 + C 1.72158 -0.13396 -0.49710 -0.05701 -0.07455 -0.01140 356.76229 197.25312 476.38619 0.01164 0.00000 0.00000 0.00000 + C 4.55740 -0.18795 -0.46869 -0.01038 -0.00780 -0.01182 -49.66461 -36.56313 53.46739 0.00715 0.00000 0.00000 0.00000 + C 2.38326 1.00953 -0.58161 0.06322 0.08883 0.01883 -475.73536 -489.90714 913.22931 -0.00156 0.00000 0.00000 0.00000 + C 3.86140 1.04243 -0.54298 -0.05277 -0.03852 0.00260 -415.69585 184.28306 1366.08803 0.00528 0.00000 0.00000 0.00000 + C 6.81555 0.15565 10.57017 -0.00694 0.01205 0.00604 1431.29689 -120.36489 382.56876 -0.01258 0.00000 0.00000 0.00000 + C 1.11079 0.15905 10.47501 0.02789 -0.00149 -0.00256 -240.96600 51.51400 -484.49336 -0.00734 0.00000 0.00000 0.00000 + C 7.53557 1.38841 10.54623 -0.01728 -0.00366 -0.01972 -146.59852 298.46229 1368.46176 0.00483 0.00000 0.00000 0.00000 + C 0.41153 1.37626 10.43058 0.01070 0.00980 0.01905 -401.66414 -299.46192 -363.59512 0.01225 0.00000 0.00000 0.00000 + C 1.70477 2.30212 -0.47357 -0.00480 -0.03005 -0.01772 -1256.67429 -383.32366 -103.46428 0.00100 0.00000 0.00000 0.00000 + C 4.52755 2.21923 -0.53176 0.03742 0.07843 0.00687 150.64752 -390.91129 1097.63141 0.00050 0.00000 0.00000 0.00000 + C 2.39916 3.49985 -0.46060 0.02931 0.03433 -0.00185 -202.87997 972.77869 -193.61704 -0.00308 0.00000 0.00000 0.00000 + C 3.83607 3.50408 -0.47082 -0.00735 -0.02117 -0.00294 -130.04408 43.72338 -161.69041 -0.01681 0.00000 0.00000 0.00000 + C 6.85645 2.63387 10.47244 -0.04623 -0.01305 0.02839 822.51161 809.71280 -712.60901 -0.00763 0.00000 0.00000 0.00000 + C 1.10869 2.61137 10.47978 0.02362 0.01070 -0.01427 185.24631 -849.13527 1068.01959 -0.00796 0.00000 0.00000 0.00000 + C 7.53424 3.85045 10.58725 -0.00823 0.01135 -0.02586 -698.14672 418.60691 -964.66235 0.01476 0.00000 0.00000 0.00000 + C 0.41204 3.85877 10.45262 0.01198 -0.01229 0.01918 -118.03588 -455.24465 -23.19869 0.00702 0.00000 0.00000 0.00000 +32 +time= 755.000 (fs) Energy= -186.54991 (Hartree) Temperature= 568.174 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.95003 -0.17292 -0.52246 0.03598 0.01344 0.00079 -577.89119 600.58768 -307.79190 -0.00829 0.00000 0.00000 0.00000 + C 0.25816 -0.13136 -0.58512 0.03639 0.01381 0.02574 -1.73161 -1157.22867 -325.88070 -0.00434 0.00000 0.00000 0.00000 + C 6.68192 1.10402 -0.55998 -0.00993 -0.04945 0.00860 -563.99479 832.07848 -1015.67684 0.01156 0.00000 0.00000 0.00000 + C -0.43538 1.09178 -0.53761 0.01724 0.01967 -0.01170 19.95185 -538.44600 -710.47426 -0.00251 0.00000 0.00000 0.00000 + C 2.56564 0.16480 10.53629 -0.03329 -0.01171 -0.01431 457.38766 854.30864 722.70565 0.00454 0.00000 0.00000 0.00000 + C 5.38369 0.17818 10.56743 0.03173 -0.01039 0.00047 498.40556 -710.60102 -1270.55579 0.00368 0.00000 0.00000 0.00000 + C 3.26923 1.35492 10.47366 0.00395 0.05621 0.00894 -1063.89377 851.10610 462.34364 -0.00052 0.00000 0.00000 0.00000 + C 4.69921 1.39735 10.51886 -0.01534 0.00788 0.00171 379.88741 -12.30287 -514.68652 0.00558 0.00000 0.00000 0.00000 + C 5.98536 2.28777 -0.51223 -0.02641 0.01624 -0.00394 -105.94556 193.43345 141.75885 0.00253 0.00000 0.00000 0.00000 + C 0.30201 2.34446 -0.53543 -0.02655 -0.02086 0.01425 312.51657 -206.06652 -1152.40712 -0.00326 0.00000 0.00000 0.00000 + C 6.69253 3.52754 -0.51542 -0.01798 0.01035 0.00626 -183.35974 -997.05223 290.63905 -0.00685 0.00000 0.00000 0.00000 + C -0.41041 3.58155 -0.46674 -0.01157 -0.03269 -0.02154 102.44864 857.61860 -933.62214 0.00778 0.00000 0.00000 0.00000 + C 2.55635 2.64010 10.46637 -0.01097 -0.03650 0.00487 681.00251 407.29643 519.94673 -0.01492 0.00000 0.00000 0.00000 + C 5.38840 2.64329 10.54701 0.03233 -0.00927 -0.00866 -119.83731 -326.75692 21.87091 -0.01427 0.00000 0.00000 0.00000 + C 3.25740 3.85939 10.52535 0.01198 -0.00642 0.00351 678.84723 -355.77382 1164.52146 0.00745 0.00000 0.00000 0.00000 + C 4.69200 3.86702 10.57617 -0.01479 -0.00383 -0.00717 704.29503 -421.00141 -782.50028 0.00444 0.00000 0.00000 0.00000 + C 1.72279 -0.13507 -0.49280 -0.05931 -0.07444 -0.01276 121.05628 -110.97155 429.30805 0.01502 0.00000 0.00000 0.00000 + C 4.55647 -0.18864 -0.46865 -0.01432 -0.00554 -0.01076 -92.59069 -68.80291 4.65494 0.01085 0.00000 0.00000 0.00000 + C 2.38112 1.00830 -0.57170 0.06114 0.09237 0.01813 -214.36441 -122.64758 991.15377 -0.00092 0.00000 0.00000 0.00000 + C 3.85506 1.04268 -0.52921 -0.04672 -0.03673 0.00114 -633.89923 25.02876 1376.88838 0.00348 0.00000 0.00000 0.00000 + C 6.82957 0.15495 10.57424 -0.02477 0.01789 0.00351 1402.57674 -70.54050 407.62017 -0.01039 0.00000 0.00000 0.00000 + C 1.10953 0.15950 10.47006 0.02955 -0.00656 -0.00046 -125.65776 45.35178 -495.00387 -0.00757 0.00000 0.00000 0.00000 + C 7.53338 1.39124 10.55910 -0.01147 -0.00131 -0.02371 -218.04953 283.32480 1286.98691 0.00334 0.00000 0.00000 0.00000 + C 0.40795 1.37367 10.42773 0.01386 0.01075 0.02149 -357.43378 -258.93012 -284.78448 0.01489 0.00000 0.00000 0.00000 + C 1.69200 2.29705 -0.47533 0.01420 -0.01769 -0.01704 -1276.53286 -507.55120 -176.65070 -0.00014 0.00000 0.00000 0.00000 + C 4.53061 2.21856 -0.52050 0.02931 0.07714 0.00486 305.37114 -66.65374 1126.08306 -0.00174 0.00000 0.00000 0.00000 + C 2.39834 3.51100 -0.46261 0.02506 0.01489 -0.00098 -81.71180 1114.70103 -201.20597 -0.00681 0.00000 0.00000 0.00000 + C 3.83446 3.50364 -0.47256 -0.00634 -0.02054 -0.00104 -160.42230 -43.82200 -173.77052 -0.01637 0.00000 0.00000 0.00000 + C 6.86276 2.64143 10.46649 -0.05683 -0.02246 0.03006 631.37439 755.77207 -595.17411 -0.00994 0.00000 0.00000 0.00000 + C 1.11151 2.60332 10.48987 0.02141 0.01879 -0.01660 282.89006 -804.91588 1009.07019 -0.01010 0.00000 0.00000 0.00000 + C 7.52692 3.85511 10.57653 0.00894 0.00718 -0.02346 -732.18075 465.52952 -1071.51822 0.02092 0.00000 0.00000 0.00000 + C 0.41136 3.85371 10.45318 0.01360 -0.01029 0.01908 -68.51400 -506.07239 56.15166 0.00287 0.00000 0.00000 0.00000 +32 +time= 756.000 (fs) Energy= -186.54846 (Hartree) Temperature= 559.826 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.94574 -0.16636 -0.52550 0.03978 0.00500 0.00110 -429.15501 656.17348 -304.41533 -0.01059 0.00000 0.00000 0.00000 + C 0.25965 -0.14237 -0.58732 0.03585 0.03017 0.02404 148.70016 -1100.11283 -219.35133 -0.00094 0.00000 0.00000 0.00000 + C 6.67587 1.11030 -0.56978 -0.00082 -0.05794 0.00998 -605.07835 627.63553 -980.02981 0.01087 0.00000 0.00000 0.00000 + C -0.43447 1.08721 -0.54519 0.01297 0.02074 -0.01207 91.21116 -457.10809 -758.76012 -0.00831 0.00000 0.00000 0.00000 + C 2.56884 0.17286 10.54293 -0.03566 -0.02170 -0.01499 319.73246 805.88804 663.62584 0.00136 0.00000 0.00000 0.00000 + C 5.38998 0.17064 10.55474 0.03050 -0.00132 0.00276 629.57991 -753.53805 -1268.51351 -0.00052 0.00000 0.00000 0.00000 + C 3.25876 1.36575 10.47865 0.02088 0.04843 0.00811 -1047.57969 1083.50950 499.38973 0.00330 0.00000 0.00000 0.00000 + C 4.70238 1.39755 10.51379 -0.01924 0.00196 0.00289 316.47170 20.28038 -507.50922 0.00038 0.00000 0.00000 0.00000 + C 5.98321 2.29038 -0.51098 -0.02723 0.01482 -0.00342 -215.13315 260.58558 125.55105 0.00913 0.00000 0.00000 0.00000 + C 0.30404 2.34153 -0.54637 -0.03709 -0.01937 0.01505 202.74719 -292.29482 -1093.41395 -0.00035 0.00000 0.00000 0.00000 + C 6.68995 3.51800 -0.51225 -0.01591 0.02866 0.00378 -257.71695 -954.24196 316.60488 -0.01071 0.00000 0.00000 0.00000 + C -0.40987 3.58877 -0.47696 -0.01741 -0.05179 -0.01961 54.58549 722.46727 -1022.58669 0.00895 0.00000 0.00000 0.00000 + C 2.56270 2.64267 10.47177 -0.01864 -0.03554 0.00622 635.64911 256.40619 540.15780 -0.00994 0.00000 0.00000 0.00000 + C 5.38854 2.63964 10.54687 0.03718 -0.00888 -0.01054 13.83720 -365.07415 -13.85330 -0.01091 0.00000 0.00000 0.00000 + C 3.26468 3.85556 10.53715 0.00856 0.00552 0.00042 728.38249 -382.30503 1179.13644 0.00349 0.00000 0.00000 0.00000 + C 4.69843 3.86265 10.56805 -0.01775 -0.00225 -0.00505 643.12096 -436.85201 -812.06721 0.00823 0.00000 0.00000 0.00000 + C 1.72155 -0.13926 -0.48904 -0.05552 -0.06509 -0.01415 -124.18138 -418.73626 376.65474 0.01676 0.00000 0.00000 0.00000 + C 4.55496 -0.18955 -0.46904 -0.01743 -0.00322 -0.00958 -151.78987 -91.69820 -39.73341 0.01390 0.00000 0.00000 0.00000 + C 2.38150 1.01090 -0.56103 0.05283 0.08633 0.01738 38.42658 259.28342 1066.20131 -0.00115 0.00000 0.00000 0.00000 + C 3.84679 1.04142 -0.51539 -0.03652 -0.03022 -0.00029 -827.05544 -126.82551 1381.68207 0.00169 0.00000 0.00000 0.00000 + C 6.84257 0.15498 10.57847 -0.04078 0.02307 0.00069 1300.14836 3.44821 422.23041 -0.00738 0.00000 0.00000 0.00000 + C 1.10950 0.15969 10.46509 0.02960 -0.01104 0.00178 -3.48771 18.24428 -496.81287 -0.00724 0.00000 0.00000 0.00000 + C 7.53073 1.39402 10.57099 -0.00509 0.00140 -0.02711 -265.48831 277.92823 1189.05569 0.00164 0.00000 0.00000 0.00000 + C 0.40495 1.37152 10.42578 0.01642 0.01140 0.02354 -300.15285 -214.47652 -195.82319 0.01657 0.00000 0.00000 0.00000 + C 1.67983 2.29124 -0.47780 0.03294 -0.00513 -0.01574 -1217.81975 -580.69950 -247.02037 -0.00053 0.00000 0.00000 0.00000 + C 4.53487 2.22108 -0.50904 0.01821 0.07020 0.00287 426.53065 252.27206 1146.25416 -0.00437 0.00000 0.00000 0.00000 + C 2.39856 3.52276 -0.46467 0.01957 -0.00509 -0.00024 21.90205 1176.27748 -205.16339 -0.00938 0.00000 0.00000 0.00000 + C 3.83260 3.50236 -0.47434 -0.00409 -0.01808 0.00086 -186.65866 -128.72571 -177.97316 -0.01496 0.00000 0.00000 0.00000 + C 6.86672 2.64806 10.46178 -0.06414 -0.03054 0.03114 396.39346 662.91897 -470.80169 -0.01172 0.00000 0.00000 0.00000 + C 1.11523 2.59605 10.49928 0.01807 0.02549 -0.01851 371.41184 -727.24034 940.54291 -0.01187 0.00000 0.00000 0.00000 + C 7.51997 3.86006 10.56485 0.02523 0.00161 -0.02061 -695.23141 495.21534 -1168.40445 0.02578 0.00000 0.00000 0.00000 + C 0.41124 3.84823 10.45453 0.01467 -0.00756 0.01845 -12.30223 -548.60499 135.14594 -0.00117 0.00000 0.00000 0.00000 +32 +time= 757.000 (fs) Energy= -186.54687 (Hartree) Temperature= 549.626 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.94309 -0.15959 -0.52850 0.04022 -0.00301 0.00153 -264.67682 676.85778 -299.74466 -0.01223 0.00000 0.00000 0.00000 + C 0.26261 -0.15212 -0.58851 0.03324 0.04340 0.02201 296.91358 -975.39907 -119.83698 0.00269 0.00000 0.00000 0.00000 + C 6.66979 1.11418 -0.57917 0.00771 -0.06248 0.01113 -608.47744 388.08575 -938.67652 0.00921 0.00000 0.00000 0.00000 + C -0.43302 1.08350 -0.55328 0.00797 0.02050 -0.01203 144.84058 -371.34771 -808.56630 -0.01338 0.00000 0.00000 0.00000 + C 2.57056 0.18002 10.54894 -0.03524 -0.02898 -0.01547 172.30013 716.16383 601.77196 -0.00206 0.00000 0.00000 0.00000 + C 5.39754 0.16305 10.54217 0.02655 0.00764 0.00518 755.67790 -759.00873 -1256.98909 -0.00470 0.00000 0.00000 0.00000 + C 3.24914 1.37859 10.48398 0.03554 0.03603 0.00713 -961.25529 1283.74248 533.02229 0.00693 0.00000 0.00000 0.00000 + C 4.70475 1.39783 10.50883 -0.02123 -0.00367 0.00410 236.93838 28.36449 -495.45223 -0.00483 0.00000 0.00000 0.00000 + C 5.97993 2.29359 -0.50986 -0.02624 0.01166 -0.00295 -327.71142 321.85833 111.53052 0.01515 0.00000 0.00000 0.00000 + C 0.30453 2.33781 -0.55668 -0.04536 -0.01739 0.01528 49.42055 -372.36883 -1031.07017 0.00245 0.00000 0.00000 0.00000 + C 6.68672 3.50964 -0.50893 -0.01241 0.04473 0.00107 -323.48846 -835.76708 332.34615 -0.01359 0.00000 0.00000 0.00000 + C -0.41004 3.59385 -0.48800 -0.02268 -0.06758 -0.01747 -17.38467 508.32560 -1103.54959 0.00952 0.00000 0.00000 0.00000 + C 2.56829 2.64376 10.47743 -0.02504 -0.03124 0.00747 558.59985 109.45703 565.97912 -0.00437 0.00000 0.00000 0.00000 + C 5.39021 2.63562 10.54630 0.03914 -0.00812 -0.01209 167.57666 -401.78195 -57.34152 -0.00688 0.00000 0.00000 0.00000 + C 3.27232 3.85197 10.54896 0.00432 0.01606 -0.00283 763.79053 -359.47818 1181.00029 -0.00071 0.00000 0.00000 0.00000 + C 4.70413 3.85819 10.55972 -0.01904 -0.00069 -0.00284 569.73607 -446.17285 -832.83703 0.01148 0.00000 0.00000 0.00000 + C 1.71801 -0.14613 -0.48586 -0.04660 -0.04804 -0.01524 -353.71541 -687.87024 318.26310 0.01697 0.00000 0.00000 0.00000 + C 4.55272 -0.19060 -0.46984 -0.01927 -0.00093 -0.00832 -223.86777 -105.00386 -79.22707 0.01590 0.00000 0.00000 0.00000 + C 2.38407 1.01706 -0.54965 0.03940 0.07211 0.01641 256.87793 616.21353 1138.18128 -0.00197 0.00000 0.00000 0.00000 + C 3.83701 1.03890 -0.50159 -0.02296 -0.02035 -0.00157 -978.03019 -251.77776 1380.57751 0.00012 0.00000 0.00000 0.00000 + C 6.85389 0.15597 10.58272 -0.05389 0.02687 -0.00227 1131.55971 98.83674 425.18153 -0.00378 0.00000 0.00000 0.00000 + C 1.11069 0.15941 10.46020 0.02811 -0.01460 0.00408 118.88209 -27.42707 -489.32775 -0.00647 0.00000 0.00000 0.00000 + C 7.52786 1.39686 10.58176 0.00141 0.00415 -0.02993 -286.52116 283.70218 1077.07686 -0.00002 0.00000 0.00000 0.00000 + C 0.40263 1.36985 10.42479 0.01852 0.01176 0.02517 -232.27030 -167.35223 -98.38370 0.01718 0.00000 0.00000 0.00000 + C 1.66901 2.28522 -0.48092 0.04947 0.00678 -0.01402 -1081.61820 -601.89859 -312.00942 -0.00042 0.00000 0.00000 0.00000 + C 4.53989 2.22651 -0.49746 0.00513 0.05899 0.00090 501.82666 542.51782 1158.21562 -0.00705 0.00000 0.00000 0.00000 + C 2.39959 3.53431 -0.46673 0.01349 -0.02429 0.00036 102.84026 1155.24346 -206.03350 -0.01055 0.00000 0.00000 0.00000 + C 3.83056 3.50032 -0.47608 -0.00094 -0.01401 0.00269 -203.56364 -203.47857 -174.31332 -0.01281 0.00000 0.00000 0.00000 + C 6.86804 2.65343 10.45836 -0.06757 -0.03641 0.03169 131.21164 536.64696 -341.93766 -0.01281 0.00000 0.00000 0.00000 + C 1.11969 2.58983 10.50792 0.01379 0.03046 -0.02001 446.14487 -621.87481 864.11269 -0.01317 0.00000 0.00000 0.00000 + C 7.51406 3.86508 10.55232 0.03916 -0.00499 -0.01738 -590.91165 501.84652 -1253.50472 0.02887 0.00000 0.00000 0.00000 + C 0.41172 3.84243 10.45665 0.01533 -0.00428 0.01729 48.35503 -579.85495 211.54231 -0.00467 0.00000 0.00000 0.00000 +32 +time= 758.000 (fs) Energy= -186.54538 (Hartree) Temperature= 539.312 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.94211 -0.15295 -0.53143 0.03739 -0.01048 0.00211 -98.38101 664.39275 -293.31691 -0.01312 0.00000 0.00000 0.00000 + C 0.26696 -0.16008 -0.58880 0.02781 0.05182 0.01976 434.33534 -795.95774 -28.72419 0.00594 0.00000 0.00000 0.00000 + C 6.66402 1.11548 -0.58809 0.01487 -0.06262 0.01215 -576.61488 129.75327 -892.55184 0.00686 0.00000 0.00000 0.00000 + C -0.43124 1.08063 -0.56186 0.00270 0.01898 -0.01154 177.78219 -286.60983 -858.20439 -0.01720 0.00000 0.00000 0.00000 + C 2.57083 0.18598 10.55432 -0.03210 -0.03311 -0.01576 26.60181 596.33376 537.93547 -0.00553 0.00000 0.00000 0.00000 + C 5.40619 0.15578 10.52982 0.02016 0.01579 0.00758 865.45920 -727.41909 -1235.45763 -0.00851 0.00000 0.00000 0.00000 + C 3.24100 1.39292 10.48961 0.04747 0.01934 0.00605 -814.32189 1432.68546 562.61930 0.01013 0.00000 0.00000 0.00000 + C 4.70624 1.39796 10.50405 -0.02134 -0.00845 0.00527 149.15546 13.18841 -478.39020 -0.00978 0.00000 0.00000 0.00000 + C 5.97557 2.29730 -0.50887 -0.02313 0.00695 -0.00255 -436.20397 370.04078 99.43704 0.02004 0.00000 0.00000 0.00000 + C 0.30315 2.33337 -0.56635 -0.05013 -0.01504 0.01509 -138.12207 -444.29641 -967.76515 0.00496 0.00000 0.00000 0.00000 + C 6.68297 3.50313 -0.50556 -0.00812 0.05760 -0.00181 -374.80013 -650.82302 336.89904 -0.01528 0.00000 0.00000 0.00000 + C -0.41115 3.59614 -0.49976 -0.02635 -0.07808 -0.01523 -111.14704 228.89502 -1175.64407 0.00931 0.00000 0.00000 0.00000 + C 2.57284 2.64356 10.48340 -0.02990 -0.02352 0.00864 455.07720 -19.70644 596.99017 0.00151 0.00000 0.00000 0.00000 + C 5.39351 2.63127 10.54523 0.03786 -0.00698 -0.01325 329.39436 -435.37962 -107.19414 -0.00234 0.00000 0.00000 0.00000 + C 3.28014 3.84904 10.56065 -0.00068 0.02451 -0.00616 781.66317 -293.07244 1169.43843 -0.00497 0.00000 0.00000 0.00000 + C 4.70904 3.85370 10.55128 -0.01864 0.00091 -0.00060 490.99893 -449.03877 -844.47604 0.01395 0.00000 0.00000 0.00000 + C 1.71255 -0.15500 -0.48330 -0.03413 -0.02634 -0.01583 -546.41001 -886.49647 255.36525 0.01611 0.00000 0.00000 0.00000 + C 4.54968 -0.19169 -0.47097 -0.01953 0.00130 -0.00697 -303.53703 -108.86213 -113.49165 0.01653 0.00000 0.00000 0.00000 + C 2.38827 1.02620 -0.53759 0.02266 0.05257 0.01500 419.78884 914.35879 1206.13318 -0.00281 0.00000 0.00000 0.00000 + C 3.82628 1.03554 -0.48785 -0.00718 -0.00886 -0.00273 -1072.94750 -335.93530 1374.21704 -0.00114 0.00000 0.00000 0.00000 + C 6.86298 0.15807 10.58688 -0.06312 0.02856 -0.00533 908.72596 209.91328 415.89843 0.00008 0.00000 0.00000 0.00000 + C 1.11304 0.15853 10.45547 0.02529 -0.01693 0.00644 235.09017 -87.80745 -472.34082 -0.00536 0.00000 0.00000 0.00000 + C 7.52506 1.39987 10.59130 0.00749 0.00656 -0.03213 -280.70606 300.86655 953.43168 -0.00145 0.00000 0.00000 0.00000 + C 0.40107 1.36866 10.42485 0.02022 0.01178 0.02634 -155.71616 -118.74386 5.81836 0.01669 0.00000 0.00000 0.00000 + C 1.66024 2.27948 -0.48462 0.06195 0.01753 -0.01200 -877.09488 -573.87802 -369.84355 -0.00023 0.00000 0.00000 0.00000 + C 4.54512 2.23437 -0.48584 -0.00859 0.04499 -0.00086 523.03998 786.39420 1162.07180 -0.00945 0.00000 0.00000 0.00000 + C 2.40118 3.54486 -0.46877 0.00731 -0.04175 0.00077 158.60457 1054.78994 -204.42742 -0.01041 0.00000 0.00000 0.00000 + C 3.82849 3.49771 -0.47771 0.00271 -0.00856 0.00442 -207.44269 -261.39699 -163.08796 -0.01010 0.00000 0.00000 0.00000 + C 6.86655 2.65729 10.45625 -0.06667 -0.03945 0.03163 -148.14426 386.08855 -210.78197 -0.01308 0.00000 0.00000 0.00000 + C 1.12472 2.58487 10.51573 0.00882 0.03352 -0.02105 503.14957 -495.95461 781.51057 -0.01392 0.00000 0.00000 0.00000 + C 7.50977 3.86989 10.53906 0.04947 -0.01191 -0.01376 -428.99732 481.22171 -1325.23051 0.02984 0.00000 0.00000 0.00000 + C 0.41284 3.83645 10.45948 0.01551 -0.00057 0.01561 111.72016 -597.54427 283.16268 -0.00727 0.00000 0.00000 0.00000 +32 +time= 759.000 (fs) Energy= -186.54409 (Hartree) Temperature= 530.053 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.94267 -0.14674 -0.53428 0.03160 -0.01733 0.00278 56.18190 621.06845 -284.50890 -0.01314 0.00000 0.00000 0.00000 + C 0.27245 -0.16590 -0.58827 0.01909 0.05446 0.01737 549.32655 -581.71108 53.06816 0.00834 0.00000 0.00000 0.00000 + C 6.65887 1.11418 -0.59652 0.02023 -0.05824 0.01307 -515.15082 -129.17242 -842.24089 0.00414 0.00000 0.00000 0.00000 + C -0.42935 1.07855 -0.57092 -0.00242 0.01622 -0.01059 188.92595 -208.15892 -905.81714 -0.01946 0.00000 0.00000 0.00000 + C 2.56976 0.19058 10.55905 -0.02658 -0.03411 -0.01586 -106.13890 459.45081 472.84384 -0.00883 0.00000 0.00000 0.00000 + C 5.41568 0.14916 10.51778 0.01166 0.02266 0.00993 948.80851 -662.13085 -1204.02268 -0.01160 0.00000 0.00000 0.00000 + C 3.23482 1.40804 10.49549 0.05652 -0.00075 0.00490 -618.07255 1512.64234 587.73161 0.01272 0.00000 0.00000 0.00000 + C 4.70685 1.39775 10.49948 -0.01980 -0.01200 0.00643 60.91303 -21.76273 -456.49670 -0.01430 0.00000 0.00000 0.00000 + C 5.97025 2.30128 -0.50798 -0.01787 0.00116 -0.00233 -531.83722 398.75548 88.98700 0.02335 0.00000 0.00000 0.00000 + C 0.29970 2.32830 -0.57541 -0.05045 -0.01232 0.01453 -345.40748 -506.50683 -905.28764 0.00707 0.00000 0.00000 0.00000 + C 6.67889 3.49900 -0.50226 -0.00371 0.06640 -0.00477 -408.39609 -412.66267 329.50803 -0.01574 0.00000 0.00000 0.00000 + C -0.41335 3.59520 -0.51214 -0.02759 -0.08196 -0.01291 -220.08033 -93.91790 -1238.50644 0.00825 0.00000 0.00000 0.00000 + C 2.57615 2.64240 10.48973 -0.03295 -0.01284 0.00969 331.46385 -116.95853 632.78533 0.00744 0.00000 0.00000 0.00000 + C 5.39837 2.62663 10.54361 0.03318 -0.00555 -0.01401 485.90901 -464.22611 -161.87916 0.00252 0.00000 0.00000 0.00000 + C 3.28793 3.84712 10.57209 -0.00629 0.03042 -0.00947 778.84698 -191.75373 1144.05288 -0.00911 0.00000 0.00000 0.00000 + C 4.71318 3.84924 10.54281 -0.01665 0.00255 0.00154 413.92780 -445.29668 -846.87817 0.01544 0.00000 0.00000 0.00000 + C 1.70567 -0.16495 -0.48140 -0.01971 -0.00343 -0.01571 -687.52304 -995.40010 190.01018 0.01470 0.00000 0.00000 0.00000 + C 4.54584 -0.19273 -0.47239 -0.01822 0.00350 -0.00560 -384.29139 -103.51186 -142.24002 0.01564 0.00000 0.00000 0.00000 + C 2.39341 1.03752 -0.52491 0.00469 0.03079 0.01308 513.47009 1131.70166 1268.23870 -0.00314 0.00000 0.00000 0.00000 + C 3.81526 1.03181 -0.47422 0.00962 0.00271 -0.00377 -1102.64711 -372.56052 1363.03814 -0.00207 0.00000 0.00000 0.00000 + C 6.86945 0.16135 10.59082 -0.06771 0.02752 -0.00845 647.73601 327.98710 393.94870 0.00389 0.00000 0.00000 0.00000 + C 1.11643 0.15696 10.45102 0.02127 -0.01786 0.00880 339.63361 -157.80425 -445.60812 -0.00405 0.00000 0.00000 0.00000 + C 7.52256 1.40315 10.59950 0.01272 0.00833 -0.03370 -249.75719 327.97848 820.67292 -0.00252 0.00000 0.00000 0.00000 + C 0.40035 1.36796 10.42600 0.02158 0.01143 0.02703 -72.11909 -70.06273 114.81708 0.01514 0.00000 0.00000 0.00000 + C 1.65403 2.27447 -0.48882 0.06908 0.02699 -0.00988 -620.96673 -501.40040 -419.36448 -0.00035 0.00000 0.00000 0.00000 + C 4.55000 2.24410 -0.47425 -0.02164 0.02965 -0.00252 487.49848 972.38885 1158.59083 -0.01124 0.00000 0.00000 0.00000 + C 2.40306 3.55368 -0.47078 0.00139 -0.05652 0.00099 188.81447 882.16985 -201.14038 -0.00939 0.00000 0.00000 0.00000 + C 3.82653 3.49474 -0.47916 0.00618 -0.00207 0.00598 -196.24835 -296.78429 -144.73778 -0.00696 0.00000 0.00000 0.00000 + C 6.86232 2.65952 10.45545 -0.06116 -0.03948 0.03098 -423.79883 222.98035 -79.90746 -0.01240 0.00000 0.00000 0.00000 + C 1.13012 2.58130 10.52268 0.00344 0.03460 -0.02163 539.62033 -357.38264 694.57818 -0.01406 0.00000 0.00000 0.00000 + C 7.50753 3.87421 10.52524 0.05525 -0.01829 -0.00980 -224.47308 431.96227 -1382.03416 0.02848 0.00000 0.00000 0.00000 + C 0.41459 3.83045 10.46296 0.01529 0.00336 0.01344 175.83162 -599.92041 347.79854 -0.00876 0.00000 0.00000 0.00000 +32 +time= 760.000 (fs) Energy= -186.54304 (Hartree) Temperature= 522.382 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.94454 -0.14124 -0.53701 0.02346 -0.02351 0.00353 186.83299 549.42498 -272.95577 -0.01225 0.00000 0.00000 0.00000 + C 0.27873 -0.16946 -0.58702 0.00723 0.05126 0.01477 628.25043 -356.53884 124.96001 0.00962 0.00000 0.00000 0.00000 + C 6.65455 1.11048 -0.60440 0.02365 -0.04973 0.01391 -431.50011 -369.96543 -788.12790 0.00137 0.00000 0.00000 0.00000 + C -0.42756 1.07714 -0.58042 -0.00713 0.01228 -0.00929 178.90622 -141.08181 -949.55219 -0.02004 0.00000 0.00000 0.00000 + C 2.56760 0.19376 10.56313 -0.01909 -0.03254 -0.01573 -216.06061 318.41188 407.34079 -0.01168 0.00000 0.00000 0.00000 + C 5.42565 0.14347 10.50615 0.00148 0.02782 0.01208 997.02938 -568.42701 -1162.91792 -0.01368 0.00000 0.00000 0.00000 + C 3.23098 1.42314 10.50157 0.06252 -0.02247 0.00367 -384.38841 1509.53522 608.06337 0.01460 0.00000 0.00000 0.00000 + C 4.70664 1.39703 10.49518 -0.01676 -0.01418 0.00750 -20.96041 -71.38525 -429.84556 -0.01830 0.00000 0.00000 0.00000 + C 5.96419 2.30532 -0.50719 -0.01078 -0.00492 -0.00229 -605.72516 403.55318 79.39338 0.02480 0.00000 0.00000 0.00000 + C 0.29416 2.32273 -0.58386 -0.04600 -0.00924 0.01377 -554.01885 -557.45426 -845.16580 0.00874 0.00000 0.00000 0.00000 + C 6.67465 3.49762 -0.49916 0.00020 0.07051 -0.00776 -423.76026 -138.11264 309.84009 -0.01507 0.00000 0.00000 0.00000 + C -0.41670 3.59088 -0.52506 -0.02606 -0.07885 -0.01045 -334.15760 -432.78058 -1291.83224 0.00637 0.00000 0.00000 0.00000 + C 2.57811 2.64069 10.49646 -0.03402 -0.00022 0.01061 195.22059 -170.05899 672.92123 0.01308 0.00000 0.00000 0.00000 + C 5.40460 2.62175 10.54141 0.02504 -0.00389 -0.01436 623.06706 -487.19435 -219.75546 0.00755 0.00000 0.00000 0.00000 + C 3.29546 3.84646 10.58314 -0.01218 0.03372 -0.01264 752.84155 -66.00300 1104.95339 -0.01301 0.00000 0.00000 0.00000 + C 4.71663 3.84490 10.53441 -0.01333 0.00428 0.00352 345.08457 -434.73679 -840.45578 0.01578 0.00000 0.00000 0.00000 + C 1.69798 -0.17505 -0.48015 -0.00467 0.01778 -0.01481 -769.01669 -1009.58941 125.12370 0.01316 0.00000 0.00000 0.00000 + C 4.54124 -0.19362 -0.47405 -0.01536 0.00575 -0.00416 -459.61645 -89.03328 -165.32264 0.01325 0.00000 0.00000 0.00000 + C 2.39873 1.05011 -0.51169 -0.01258 0.00926 0.01066 532.86358 1259.01071 1322.37189 -0.00256 0.00000 0.00000 0.00000 + C 3.80463 1.02820 -0.46074 0.02611 0.01317 -0.00472 -1062.87868 -361.34361 1347.50540 -0.00274 0.00000 0.00000 0.00000 + C 6.87313 0.16577 10.59441 -0.06728 0.02356 -0.01166 367.77447 441.75768 359.05912 0.00736 0.00000 0.00000 0.00000 + C 1.12071 0.15464 10.44693 0.01634 -0.01735 0.01113 427.57247 -231.66983 -409.14447 -0.00269 0.00000 0.00000 0.00000 + C 7.52059 1.40677 10.60632 0.01680 0.00916 -0.03461 -197.16828 362.40491 681.40493 -0.00319 0.00000 0.00000 0.00000 + C 0.40052 1.36773 10.42826 0.02261 0.01072 0.02720 17.10406 -22.78789 226.61918 0.01262 0.00000 0.00000 0.00000 + C 1.65068 2.27057 -0.49342 0.07025 0.03508 -0.00778 -335.36096 -389.81675 -460.15648 -0.00104 0.00000 0.00000 0.00000 + C 4.55398 2.25505 -0.46277 -0.03281 0.01397 -0.00400 398.03482 1094.99329 1148.24912 -0.01215 0.00000 0.00000 0.00000 + C 2.40501 3.56016 -0.47275 -0.00410 -0.06785 0.00101 194.55858 648.49591 -197.00823 -0.00799 0.00000 0.00000 0.00000 + C 3.82482 3.49169 -0.48036 0.00882 0.00511 0.00736 -170.71751 -305.35053 -119.94054 -0.00349 0.00000 0.00000 0.00000 + C 6.85555 2.66011 10.45594 -0.05093 -0.03660 0.02970 -676.66109 59.75528 48.22734 -0.01069 0.00000 0.00000 0.00000 + C 1.13566 2.57915 10.52873 -0.00203 0.03379 -0.02175 553.84354 -214.32705 605.20714 -0.01353 0.00000 0.00000 0.00000 + C 7.50756 3.87777 10.51102 0.05617 -0.02324 -0.00543 3.96117 356.34124 -1422.47742 0.02483 0.00000 0.00000 0.00000 + C 0.41699 3.82459 10.46699 0.01458 0.00742 0.01085 239.04560 -586.02697 403.41833 -0.00907 0.00000 0.00000 0.00000 +32 +time= 761.000 (fs) Energy= -186.54209 (Hartree) Temperature= 515.929 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.94737 -0.13672 -0.53959 0.01370 -0.02880 0.00433 283.81765 452.20222 -258.34217 -0.01049 0.00000 0.00000 0.00000 + C 0.28531 -0.17091 -0.58516 -0.00694 0.04323 0.01183 658.11523 -144.61880 186.02776 0.00980 0.00000 0.00000 0.00000 + C 6.65122 1.10473 -0.61170 0.02528 -0.03793 0.01464 -333.73356 -575.60011 -730.59798 -0.00116 0.00000 0.00000 0.00000 + C -0.42607 1.07624 -0.59029 -0.01123 0.00729 -0.00759 149.42608 -90.31658 -987.93291 -0.01905 0.00000 0.00000 0.00000 + C 2.56465 0.19560 10.56655 -0.01018 -0.02911 -0.01534 -295.00770 183.85657 342.33253 -0.01382 0.00000 0.00000 0.00000 + C 5.43568 0.13894 10.49502 -0.00993 0.03115 0.01399 1003.13115 -453.40867 -1112.94587 -0.01456 0.00000 0.00000 0.00000 + C 3.22972 1.43730 10.50780 0.06529 -0.04358 0.00240 -125.91451 1416.64150 623.25692 0.01566 0.00000 0.00000 0.00000 + C 4.70574 1.39573 10.49120 -0.01256 -0.01495 0.00843 -90.26508 -130.01121 -398.83649 -0.02167 0.00000 0.00000 0.00000 + C 5.95769 2.30915 -0.50649 -0.00250 -0.01049 -0.00237 -650.30637 383.19930 69.94090 0.02426 0.00000 0.00000 0.00000 + C 0.28671 2.31677 -0.59174 -0.03704 -0.00584 0.01285 -744.21067 -595.66334 -788.21014 0.00999 0.00000 0.00000 0.00000 + C 6.67042 3.49916 -0.49639 0.00317 0.06954 -0.01072 -422.95312 153.40940 277.78815 -0.01349 0.00000 0.00000 0.00000 + C -0.42112 3.58329 -0.53841 -0.02210 -0.06947 -0.00779 -441.93505 -758.79869 -1335.01760 0.00388 0.00000 0.00000 0.00000 + C 2.57865 2.63898 10.50363 -0.03283 0.01271 0.01132 54.53318 -170.98833 716.82622 0.01802 0.00000 0.00000 0.00000 + C 5.41186 2.61672 10.53862 0.01356 -0.00205 -0.01430 726.56927 -503.28006 -279.12590 0.01255 0.00000 0.00000 0.00000 + C 3.30248 3.84719 10.59367 -0.01803 0.03457 -0.01564 702.45122 73.39205 1052.73321 -0.01644 0.00000 0.00000 0.00000 + C 4.71953 3.84072 10.52615 -0.00918 0.00604 0.00531 289.95210 -417.06015 -825.86157 0.01488 0.00000 0.00000 0.00000 + C 1.69010 -0.18441 -0.47951 0.01009 0.03530 -0.01324 -788.33930 -936.07068 63.92713 0.01170 0.00000 0.00000 0.00000 + C 4.53601 -0.19427 -0.47587 -0.01126 0.00800 -0.00268 -523.14303 -65.27811 -182.48547 0.00962 0.00000 0.00000 0.00000 + C 2.40354 1.06308 -0.49802 -0.02747 -0.01041 0.00789 480.84247 1297.30619 1366.45272 -0.00101 0.00000 0.00000 0.00000 + C 3.79508 1.02513 -0.44746 0.04095 0.02183 -0.00567 -954.93322 -306.88419 1328.02842 -0.00327 0.00000 0.00000 0.00000 + C 6.87403 0.17116 10.59752 -0.06187 0.01700 -0.01496 89.58018 539.17869 310.88581 0.01029 0.00000 0.00000 0.00000 + C 1.12566 0.15160 10.44330 0.01066 -0.01546 0.01339 495.11831 -303.42244 -363.09412 -0.00142 0.00000 0.00000 0.00000 + C 7.51931 1.41077 10.61170 0.01954 0.00886 -0.03490 -127.73198 400.28307 538.33773 -0.00348 0.00000 0.00000 0.00000 + C 0.40163 1.36795 10.43165 0.02319 0.00971 0.02683 110.54872 21.54939 339.09076 0.00931 0.00000 0.00000 0.00000 + C 1.65023 2.26812 -0.49834 0.06568 0.04160 -0.00581 -44.91836 -244.79143 -492.30756 -0.00228 0.00000 0.00000 0.00000 + C 4.55660 2.26657 -0.45145 -0.04109 -0.00133 -0.00532 262.35436 1152.76273 1131.72439 -0.01205 0.00000 0.00000 0.00000 + C 2.40678 3.56384 -0.47468 -0.00908 -0.07506 0.00087 177.59616 367.94907 -192.81650 -0.00669 0.00000 0.00000 0.00000 + C 3.82348 3.48885 -0.48125 0.01014 0.01255 0.00855 -134.27637 -284.24534 -89.48667 0.00024 0.00000 0.00000 0.00000 + C 6.84668 2.65920 10.45765 -0.03627 -0.03130 0.02772 -887.26411 -91.55778 171.03092 -0.00797 0.00000 0.00000 0.00000 + C 1.14111 2.57841 10.53388 -0.00727 0.03126 -0.02136 545.41201 -74.61640 515.28561 -0.01223 0.00000 0.00000 0.00000 + C 7.50993 3.88037 10.49657 0.05235 -0.02626 -0.00066 236.18491 260.24062 -1444.91124 0.01912 0.00000 0.00000 0.00000 + C 0.41998 3.81904 10.47147 0.01337 0.01146 0.00792 299.29945 -555.35850 448.30304 -0.00825 0.00000 0.00000 0.00000 +32 +time= 762.000 (fs) Energy= -186.54102 (Hartree) Temperature= 509.454 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.95078 -0.13339 -0.54200 0.00315 -0.03295 0.00513 340.44705 333.12528 -240.42663 -0.00798 0.00000 0.00000 0.00000 + C 0.29161 -0.17057 -0.58281 -0.02183 0.03193 0.00852 629.41289 34.10238 234.94480 0.00906 0.00000 0.00000 0.00000 + C 6.64892 1.09740 -0.61840 0.02535 -0.02395 0.01522 -229.23310 -732.44273 -670.07567 -0.00330 0.00000 0.00000 0.00000 + C -0.42504 1.07564 -0.60049 -0.01469 0.00149 -0.00556 102.98320 -60.19189 -1019.30539 -0.01679 0.00000 0.00000 0.00000 + C 2.56128 0.19623 10.56934 -0.00043 -0.02453 -0.01466 -337.11771 63.49462 278.93531 -0.01502 0.00000 0.00000 0.00000 + C 5.44530 0.13569 10.48447 -0.02195 0.03258 0.01561 962.05058 -324.63057 -1055.10075 -0.01420 0.00000 0.00000 0.00000 + C 3.23116 1.44967 10.51413 0.06456 -0.06174 0.00106 144.00396 1236.43086 633.20344 0.01578 0.00000 0.00000 0.00000 + C 4.70431 1.39381 10.48756 -0.00752 -0.01454 0.00925 -142.20110 -191.83227 -363.95475 -0.02428 0.00000 0.00000 0.00000 + C 5.95108 2.31255 -0.50588 0.00607 -0.01482 -0.00253 -660.65302 339.82008 60.15492 0.02180 0.00000 0.00000 0.00000 + C 0.27774 2.31057 -0.59909 -0.02471 -0.00214 0.01182 -897.36276 -619.80405 -735.07928 0.01084 0.00000 0.00000 0.00000 + C 6.66632 3.50357 -0.49405 0.00503 0.06350 -0.01354 -409.85920 440.92652 233.46167 -0.01122 0.00000 0.00000 0.00000 + C -0.42645 3.57283 -0.55208 -0.01650 -0.05522 -0.00489 -533.34000 -1046.03338 -1367.21220 0.00109 0.00000 0.00000 0.00000 + C 2.57784 2.63780 10.51126 -0.02908 0.02403 0.01185 -81.23664 -118.45219 763.64930 0.02185 0.00000 0.00000 0.00000 + C 5.41969 2.61160 10.53524 -0.00082 -0.00008 -0.01381 782.61186 -511.77324 -338.22391 0.01732 0.00000 0.00000 0.00000 + C 3.30876 3.84936 10.60355 -0.02340 0.03313 -0.01842 627.88820 216.29463 988.09059 -0.01920 0.00000 0.00000 0.00000 + C 4.72205 3.83680 10.51811 -0.00474 0.00786 0.00689 251.96878 -392.09181 -803.88309 0.01277 0.00000 0.00000 0.00000 + C 1.68263 -0.19231 -0.47942 0.02373 0.04812 -0.01118 -746.62065 -790.11779 9.19831 0.01036 0.00000 0.00000 0.00000 + C 4.53031 -0.19459 -0.47781 -0.00624 0.01031 -0.00116 -569.71716 -32.20289 -193.54338 0.00516 0.00000 0.00000 0.00000 + C 2.40721 1.07562 -0.48403 -0.03871 -0.02746 0.00492 367.22934 1254.25067 1399.09211 0.00129 0.00000 0.00000 0.00000 + C 3.78722 1.02296 -0.43441 0.05273 0.02847 -0.00661 -785.65332 -216.65513 1304.61447 -0.00382 0.00000 0.00000 0.00000 + C 6.87236 0.17725 10.60001 -0.05187 0.00858 -0.01828 -166.25223 609.45585 249.02299 0.01255 0.00000 0.00000 0.00000 + C 1.13105 0.14793 10.44022 0.00455 -0.01228 0.01551 539.18210 -367.35443 -307.72167 -0.00038 0.00000 0.00000 0.00000 + C 7.51884 1.41514 10.61564 0.02085 0.00729 -0.03454 -46.94739 436.92623 394.06325 -0.00348 0.00000 0.00000 0.00000 + C 0.40369 1.36856 10.43615 0.02326 0.00839 0.02591 206.39886 61.67870 450.01469 0.00542 0.00000 0.00000 0.00000 + C 1.65249 2.26740 -0.50350 0.05633 0.04624 -0.00399 226.63103 -72.81544 -516.30871 -0.00386 0.00000 0.00000 0.00000 + C 4.55753 2.27805 -0.44035 -0.04579 -0.01572 -0.00654 92.45776 1147.27532 1109.74583 -0.01094 0.00000 0.00000 0.00000 + C 2.40819 3.56442 -0.47657 -0.01343 -0.07757 0.00061 140.04939 57.60504 -189.20491 -0.00581 0.00000 0.00000 0.00000 + C 3.82255 3.48652 -0.48180 0.00978 0.01979 0.00952 -92.38904 -232.35006 -54.13257 0.00413 0.00000 0.00000 0.00000 + C 6.83630 2.65699 10.46050 -0.01768 -0.02427 0.02504 -1037.22711 -220.95981 285.63009 -0.00437 0.00000 0.00000 0.00000 + C 1.14626 2.57895 10.53815 -0.01194 0.02730 -0.02051 515.32151 54.61575 426.96152 -0.01013 0.00000 0.00000 0.00000 + C 7.51445 3.88189 10.48209 0.04444 -0.02707 0.00452 452.62899 151.67320 -1447.65098 0.01180 0.00000 0.00000 0.00000 + C 0.42352 3.81396 10.47628 0.01164 0.01537 0.00480 354.54489 -507.96742 481.04058 -0.00643 0.00000 0.00000 0.00000 +32 +time= 763.000 (fs) Energy= -186.53966 (Hartree) Temperature= 501.563 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.95431 -0.13142 -0.54419 -0.00744 -0.03547 0.00582 353.46126 196.90461 -219.19561 -0.00492 0.00000 0.00000 0.00000 + C 0.29700 -0.16891 -0.58011 -0.03561 0.01905 0.00488 539.14859 166.09437 270.16248 0.00766 0.00000 0.00000 0.00000 + C 6.64768 1.08909 -0.62448 0.02407 -0.00898 0.01567 -124.43793 -831.48258 -607.14715 -0.00499 0.00000 0.00000 0.00000 + C -0.42462 1.07509 -0.61091 -0.01747 -0.00472 -0.00332 42.22738 -54.03314 -1042.29708 -0.01356 0.00000 0.00000 0.00000 + C 2.55789 0.19585 10.57152 0.00954 -0.01939 -0.01373 -338.89752 -37.91929 218.31662 -0.01513 0.00000 0.00000 0.00000 + C 5.45402 0.13379 10.47457 -0.03392 0.03224 0.01692 871.26742 -189.93361 -990.54856 -0.01270 0.00000 0.00000 0.00000 + C 3.23526 1.45948 10.52051 0.05997 -0.07483 -0.00028 410.89330 981.16825 637.59035 0.01488 0.00000 0.00000 0.00000 + C 4.70258 1.39129 10.48430 -0.00201 -0.01314 0.00988 -173.30323 -251.94477 -325.70435 -0.02591 0.00000 0.00000 0.00000 + C 5.94473 2.31533 -0.50539 0.01402 -0.01751 -0.00265 -635.58232 278.53776 49.68120 0.01766 0.00000 0.00000 0.00000 + C 0.26775 2.30429 -0.60595 -0.01032 0.00176 0.01068 -999.52583 -628.66044 -686.21995 0.01131 0.00000 0.00000 0.00000 + C 6.66243 3.51060 -0.49228 0.00582 0.05271 -0.01617 -389.06404 703.47656 177.48644 -0.00846 0.00000 0.00000 0.00000 + C -0.43246 3.56008 -0.56595 -0.01018 -0.03778 -0.00175 -601.57541 -1274.33363 -1387.44028 -0.00167 0.00000 0.00000 0.00000 + C 2.57582 2.63761 10.51939 -0.02254 0.03193 0.01206 -201.49831 -19.10069 812.63793 0.02425 0.00000 0.00000 0.00000 + C 5.42748 2.60648 10.53129 -0.01722 0.00200 -0.01296 779.21227 -512.09820 -395.32663 0.02164 0.00000 0.00000 0.00000 + C 3.31407 3.85289 10.61267 -0.02779 0.02984 -0.02094 531.11247 353.27471 911.94024 -0.02109 0.00000 0.00000 0.00000 + C 4.72437 3.83321 10.51035 -0.00067 0.00969 0.00826 232.34033 -359.61537 -775.40349 0.00961 0.00000 0.00000 0.00000 + C 1.67615 -0.19822 -0.47979 0.03547 0.05601 -0.00884 -648.52964 -591.18570 -37.01541 0.00899 0.00000 0.00000 0.00000 + C 4.52436 -0.19449 -0.47979 -0.00068 0.01252 0.00044 -595.55252 10.43220 -198.32162 0.00037 0.00000 0.00000 0.00000 + C 2.40929 1.08703 -0.46984 -0.04537 -0.04162 0.00190 207.18289 1140.68990 1419.45795 0.00384 0.00000 0.00000 0.00000 + C 3.78155 1.02197 -0.42164 0.06032 0.03315 -0.00756 -567.67234 -98.93320 1277.30625 -0.00451 0.00000 0.00000 0.00000 + C 6.86856 0.18370 10.60174 -0.03819 -0.00066 -0.02157 -380.72632 644.94218 173.45072 0.01405 0.00000 0.00000 0.00000 + C 1.13663 0.14375 10.43778 -0.00161 -0.00800 0.01747 557.96412 -418.12366 -243.58904 0.00032 0.00000 0.00000 0.00000 + C 7.51923 1.41981 10.61815 0.02083 0.00444 -0.03356 39.24531 467.07909 251.27224 -0.00330 0.00000 0.00000 0.00000 + C 0.40672 1.36953 10.44173 0.02266 0.00682 0.02450 302.53040 96.35567 557.14304 0.00120 0.00000 0.00000 0.00000 + C 1.65709 2.26858 -0.50883 0.04347 0.04853 -0.00227 459.49154 118.36279 -532.79294 -0.00539 0.00000 0.00000 0.00000 + C 4.55656 2.28887 -0.42953 -0.04659 -0.02880 -0.00767 -96.88126 1082.26446 1082.72357 -0.00897 0.00000 0.00000 0.00000 + C 2.40903 3.56179 -0.47844 -0.01696 -0.07508 0.00028 84.52477 -263.13755 -186.66800 -0.00538 0.00000 0.00000 0.00000 + C 3.82203 3.48502 -0.48194 0.00776 0.02626 0.01028 -51.96478 -150.54211 -14.75655 0.00801 0.00000 0.00000 0.00000 + C 6.82520 2.65378 10.46439 0.00373 -0.01626 0.02173 -1110.33217 -321.31204 389.15431 -0.00014 0.00000 0.00000 0.00000 + C 1.15092 2.58063 10.54157 -0.01569 0.02227 -0.01919 465.91878 167.46392 342.17428 -0.00726 0.00000 0.00000 0.00000 + C 7.52082 3.88229 10.46780 0.03340 -0.02590 0.01001 636.36377 39.72644 -1428.95601 0.00343 0.00000 0.00000 0.00000 + C 0.42755 3.80952 10.48129 0.00940 0.01904 0.00157 402.65905 -444.41690 500.88507 -0.00384 0.00000 0.00000 0.00000 +32 +time= 764.000 (fs) Energy= -186.53796 (Hartree) Temperature= 491.454 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.95754 -0.13092 -0.54614 -0.01736 -0.03579 0.00634 322.68341 50.24927 -195.12949 -0.00153 0.00000 0.00000 0.00000 + C 0.30092 -0.16646 -0.57721 -0.04647 0.00611 0.00103 391.91195 244.86213 290.34674 0.00585 0.00000 0.00000 0.00000 + C 6.64743 1.08040 -0.62990 0.02154 0.00571 0.01593 -24.94025 -868.63214 -542.33838 -0.00629 0.00000 0.00000 0.00000 + C -0.42492 1.07436 -0.62147 -0.01946 -0.01093 -0.00087 -30.02565 -73.57290 -1056.00229 -0.00970 0.00000 0.00000 0.00000 + C 2.55490 0.19467 10.57314 0.01904 -0.01408 -0.01257 -299.47416 -118.09393 161.55553 -0.01413 0.00000 0.00000 0.00000 + C 5.46133 0.13323 10.46536 -0.04497 0.03024 0.01789 730.98553 -56.65261 -920.56950 -0.01031 0.00000 0.00000 0.00000 + C 3.24185 1.46620 10.52687 0.05141 -0.08162 -0.00159 658.81027 671.76569 636.43425 0.01296 0.00000 0.00000 0.00000 + C 4.70076 1.38823 10.48145 0.00366 -0.01104 0.01034 -181.62270 -306.27891 -284.83424 -0.02635 0.00000 0.00000 0.00000 + C 5.93895 2.31739 -0.50500 0.02053 -0.01855 -0.00268 -577.63171 206.10954 38.72868 0.01225 0.00000 0.00000 0.00000 + C 0.25732 2.29807 -0.61237 0.00462 0.00563 0.00947 -1042.22758 -621.37963 -642.03338 0.01136 0.00000 0.00000 0.00000 + C 6.65878 3.51981 -0.49117 0.00583 0.03789 -0.01851 -365.01119 921.38644 110.66197 -0.00535 0.00000 0.00000 0.00000 + C -0.43890 3.54578 -0.57990 -0.00405 -0.01880 0.00152 -643.68417 -1430.54383 -1394.67689 -0.00407 0.00000 0.00000 0.00000 + C 2.57288 2.63874 10.52801 -0.01330 0.03521 0.01195 -294.71722 112.91641 862.51165 0.02500 0.00000 0.00000 0.00000 + C 5.43456 2.60144 10.52680 -0.03421 0.00422 -0.01185 707.97444 -503.82922 -448.90871 0.02524 0.00000 0.00000 0.00000 + C 3.31823 3.85766 10.62092 -0.03087 0.02496 -0.02322 416.18174 476.62911 825.36768 -0.02198 0.00000 0.00000 0.00000 + C 4.72667 3.83001 10.50294 0.00244 0.01151 0.00940 229.54557 -319.57907 -741.22163 0.00565 0.00000 0.00000 0.00000 + C 1.67113 -0.20182 -0.48052 0.04437 0.05934 -0.00640 -501.91973 -359.61782 -73.55078 0.00736 0.00000 0.00000 0.00000 + C 4.51838 -0.19387 -0.48176 0.00507 0.01451 0.00206 -598.38501 62.16455 -196.49475 -0.00430 0.00000 0.00000 0.00000 + C 2.40948 1.09672 -0.45556 -0.04709 -0.05274 -0.00111 19.56051 968.59315 1427.31641 0.00606 0.00000 0.00000 0.00000 + C 3.77836 1.02236 -0.40918 0.06292 0.03603 -0.00851 -318.30061 38.12033 1246.06624 -0.00532 0.00000 0.00000 0.00000 + C 6.86317 0.19012 10.60258 -0.02210 -0.00965 -0.02469 -538.62996 642.19590 84.27812 0.01476 0.00000 0.00000 0.00000 + C 1.14215 0.13924 10.43607 -0.00736 -0.00291 0.01926 551.26357 -451.22600 -171.34808 0.00060 0.00000 0.00000 0.00000 + C 7.52049 1.42467 10.61928 0.01968 0.00039 -0.03204 125.32606 485.43658 112.54017 -0.00301 0.00000 0.00000 0.00000 + C 0.41068 1.37077 10.44831 0.02137 0.00502 0.02261 396.20819 124.52392 658.44985 -0.00309 0.00000 0.00000 0.00000 + C 1.66348 2.27177 -0.51425 0.02852 0.04774 -0.00068 639.19606 318.98876 -542.15788 -0.00644 0.00000 0.00000 0.00000 + C 4.55366 2.29850 -0.41902 -0.04351 -0.04003 -0.00876 -289.52584 963.18072 1051.03749 -0.00636 0.00000 0.00000 0.00000 + C 2.40917 3.55605 -0.48029 -0.01937 -0.06748 -0.00005 14.35879 -573.58115 -185.51175 -0.00517 0.00000 0.00000 0.00000 + C 3.82183 3.48460 -0.48167 0.00425 0.03138 0.01081 -19.92555 -42.00251 27.75108 0.01166 0.00000 0.00000 0.00000 + C 6.81425 2.64989 10.46918 0.02630 -0.00800 0.01791 -1094.92719 -388.56976 479.01740 0.00436 0.00000 0.00000 0.00000 + C 1.15493 2.58322 10.54420 -0.01832 0.01656 -0.01744 401.03714 259.52916 262.87083 -0.00371 0.00000 0.00000 0.00000 + C 7.52856 3.88161 10.45393 0.02041 -0.02310 0.01570 774.41859 -67.38382 -1387.55068 -0.00531 0.00000 0.00000 0.00000 + C 0.43197 3.80586 10.48637 0.00669 0.02239 -0.00161 441.48670 -365.70833 507.39433 -0.00068 0.00000 0.00000 0.00000 +32 +time= 765.000 (fs) Energy= -186.53603 (Hartree) Temperature= 479.377 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.96005 -0.13190 -0.54783 -0.02604 -0.03347 0.00665 250.86405 -97.72738 -168.85252 0.00195 0.00000 0.00000 0.00000 + C 0.30292 -0.16376 -0.57426 -0.05306 -0.00591 -0.00289 199.74091 270.10666 294.65206 0.00376 0.00000 0.00000 0.00000 + C 6.64807 1.07195 -0.63466 0.01780 0.01900 0.01601 64.09649 -845.04889 -476.43638 -0.00734 0.00000 0.00000 0.00000 + C -0.42602 1.07317 -0.63207 -0.02055 -0.01652 0.00168 -110.52047 -118.77799 -1059.56626 -0.00547 0.00000 0.00000 0.00000 + C 2.55269 0.19291 10.57423 0.02745 -0.00885 -0.01127 -220.77771 -176.33327 109.62670 -0.01213 0.00000 0.00000 0.00000 + C 5.46678 0.13391 10.45689 -0.05413 0.02681 0.01857 545.00690 68.35775 -846.55419 -0.00735 0.00000 0.00000 0.00000 + C 3.25057 1.46954 10.53317 0.03920 -0.08189 -0.00280 871.34209 334.29162 629.88916 0.01015 0.00000 0.00000 0.00000 + C 4.69910 1.38471 10.47903 0.00904 -0.00852 0.01057 -166.53631 -351.95581 -242.03039 -0.02539 0.00000 0.00000 0.00000 + C 5.93402 2.31869 -0.50472 0.02503 -0.01812 -0.00255 -492.76170 129.38991 27.71388 0.00604 0.00000 0.00000 0.00000 + C 0.24709 2.29209 -0.61840 0.01882 0.00924 0.00810 -1023.13583 -598.12933 -602.84176 0.01093 0.00000 0.00000 0.00000 + C 6.65537 3.53059 -0.49083 0.00538 0.01999 -0.02052 -340.92979 1078.02429 34.18917 -0.00198 0.00000 0.00000 0.00000 + C -0.44551 3.53070 -0.59378 0.00132 0.00037 0.00491 -660.45675 -1508.29520 -1388.32907 -0.00589 0.00000 0.00000 0.00000 + C 2.56938 2.64132 10.53713 -0.00194 0.03364 0.01149 -349.72881 258.47697 911.95681 0.02406 0.00000 0.00000 0.00000 + C 5.44023 2.59658 10.52182 -0.04974 0.00662 -0.01058 566.50208 -486.39517 -497.84364 0.02783 0.00000 0.00000 0.00000 + C 3.32112 3.86345 10.62821 -0.03230 0.01880 -0.02519 288.51893 579.79857 729.40742 -0.02178 0.00000 0.00000 0.00000 + C 4.72906 3.82729 10.49592 0.00409 0.01324 0.01040 239.58574 -271.99663 -702.30874 0.00125 0.00000 0.00000 0.00000 + C 1.66794 -0.20296 -0.48152 0.04947 0.05872 -0.00405 -318.51386 -114.27143 -99.95376 0.00525 0.00000 0.00000 0.00000 + C 4.51260 -0.19264 -0.48363 0.01068 0.01615 0.00373 -577.43351 122.12658 -187.91897 -0.00846 0.00000 0.00000 0.00000 + C 2.40773 1.10422 -0.44134 -0.04410 -0.06067 -0.00404 -175.15653 750.52301 1422.78820 0.00745 0.00000 0.00000 0.00000 + C 3.77778 1.02423 -0.39707 0.06035 0.03726 -0.00941 -58.18866 187.09108 1210.93795 -0.00612 0.00000 0.00000 0.00000 + C 6.85687 0.19615 10.60241 -0.00509 -0.01756 -0.02752 -630.01923 602.30564 -17.76175 0.01465 0.00000 0.00000 0.00000 + C 1.14735 0.13460 10.43515 -0.01237 0.00277 0.02084 520.78975 -463.27165 -91.66958 0.00044 0.00000 0.00000 0.00000 + C 7.52255 1.42954 10.61908 0.01774 -0.00466 -0.02999 206.66783 487.03248 -19.87159 -0.00256 0.00000 0.00000 0.00000 + C 0.41553 1.37223 10.45583 0.01930 0.00301 0.02032 484.51777 145.25894 751.98042 -0.00720 0.00000 0.00000 0.00000 + C 1.67105 2.27693 -0.51970 0.01269 0.04318 0.00084 757.10549 516.37026 -544.93320 -0.00667 0.00000 0.00000 0.00000 + C 4.54897 2.30648 -0.40887 -0.03697 -0.04887 -0.00986 -469.43718 797.65607 1014.85339 -0.00341 0.00000 0.00000 0.00000 + C 2.40852 3.54753 -0.48215 -0.02017 -0.05490 -0.00033 -65.73889 -852.59027 -185.68887 -0.00480 0.00000 0.00000 0.00000 + C 3.82181 3.48547 -0.48094 -0.00026 0.03455 0.01115 -2.37039 87.73136 72.47378 0.01476 0.00000 0.00000 0.00000 + C 6.80439 2.64567 10.47472 0.04781 -0.00009 0.01376 -986.21285 -421.67736 553.13074 0.00868 0.00000 0.00000 0.00000 + C 1.15819 2.58650 10.54611 -0.01952 0.01058 -0.01534 325.27331 327.99409 190.80212 0.00031 0.00000 0.00000 0.00000 + C 7.53715 3.87998 10.44070 0.00671 -0.01919 0.02134 858.79706 -162.90630 -1322.60718 -0.01375 0.00000 0.00000 0.00000 + C 0.43666 3.80313 10.49137 0.00361 0.02523 -0.00465 469.11006 -273.15856 500.76602 0.00281 0.00000 0.00000 0.00000 +32 +time= 766.000 (fs) Energy= -186.53408 (Hartree) Temperature= 466.421 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.96148 -0.13426 -0.54924 -0.03300 -0.02827 0.00664 143.16108 -236.10967 -141.28967 0.00525 0.00000 0.00000 0.00000 + C 0.30272 -0.16130 -0.57143 -0.05474 -0.01640 -0.00672 -19.66059 245.67781 282.77714 0.00141 0.00000 0.00000 0.00000 + C 6.64945 1.06429 -0.63876 0.01282 0.02992 0.01594 137.64564 -766.47280 -410.15809 -0.00823 0.00000 0.00000 0.00000 + C -0.42798 1.07130 -0.64259 -0.02057 -0.02095 0.00430 -195.49887 -187.07065 -1052.54046 -0.00106 0.00000 0.00000 0.00000 + C 2.55162 0.19078 10.57486 0.03404 -0.00387 -0.00988 -107.32008 -212.93282 63.13517 -0.00936 0.00000 0.00000 0.00000 + C 5.46999 0.13570 10.44920 -0.06025 0.02218 0.01900 321.16319 179.19660 -769.67617 -0.00417 0.00000 0.00000 0.00000 + C 3.26090 1.46950 10.53935 0.02415 -0.07640 -0.00382 1033.37120 -4.26957 618.40979 0.00668 0.00000 0.00000 0.00000 + C 4.69781 1.38084 10.47705 0.01381 -0.00569 0.01060 -129.17324 -387.15611 -198.23760 -0.02290 0.00000 0.00000 0.00000 + C 5.93013 2.31923 -0.50455 0.02727 -0.01662 -0.00225 -389.32471 54.49750 17.24519 -0.00047 0.00000 0.00000 0.00000 + C 0.23764 2.28649 -0.62409 0.03129 0.01229 0.00668 -945.34725 -559.92355 -569.25939 0.00997 0.00000 0.00000 0.00000 + C 6.65218 3.54220 -0.49133 0.00487 0.00020 -0.02214 -318.73203 1160.67874 -50.57003 0.00159 0.00000 0.00000 0.00000 + C -0.45206 3.51563 -0.60746 0.00563 0.01865 0.00825 -655.05039 -1506.76534 -1367.95128 -0.00700 0.00000 0.00000 0.00000 + C 2.56580 2.64530 10.54673 0.01050 0.02788 0.01066 -357.76873 397.54851 959.53266 0.02155 0.00000 0.00000 0.00000 + C 5.44383 2.59199 10.51640 -0.06153 0.00922 -0.00923 360.81722 -459.01460 -541.50410 0.02908 0.00000 0.00000 0.00000 + C 3.32267 3.87003 10.63447 -0.03194 0.01168 -0.02685 154.93554 657.54182 625.33378 -0.02052 0.00000 0.00000 0.00000 + C 4.73163 3.82512 10.48933 0.00396 0.01479 0.01125 256.45611 -217.23218 -659.23804 -0.00317 0.00000 0.00000 0.00000 + C 1.66680 -0.20168 -0.48269 0.05011 0.05484 -0.00194 -113.99857 128.51793 -116.61344 0.00255 0.00000 0.00000 0.00000 + C 4.50727 -0.19076 -0.48536 0.01586 0.01732 0.00541 -533.32946 188.89902 -172.40501 -0.01184 0.00000 0.00000 0.00000 + C 2.40416 1.10922 -0.42727 -0.03714 -0.06513 -0.00695 -357.50502 499.69318 1406.15574 0.00764 0.00000 0.00000 0.00000 + C 3.77969 1.02764 -0.38535 0.05300 0.03688 -0.01027 191.28838 341.14983 1172.11046 -0.00670 0.00000 0.00000 0.00000 + C 6.85036 0.20144 10.60109 0.01119 -0.02390 -0.02998 -651.09083 529.71004 -131.47960 0.01368 0.00000 0.00000 0.00000 + C 1.15205 0.13009 10.43510 -0.01607 0.00878 0.02219 469.61378 -451.80584 -5.43760 -0.00016 0.00000 0.00000 0.00000 + C 7.52535 1.43422 10.61764 0.01535 -0.01037 -0.02755 279.99400 467.78406 -143.78006 -0.00184 0.00000 0.00000 0.00000 + C 0.42117 1.37380 10.46419 0.01649 0.00092 0.01771 564.28689 157.71426 836.08732 -0.01089 0.00000 0.00000 0.00000 + C 1.67915 2.28388 -0.52512 -0.00319 0.03422 0.00236 809.55349 694.92248 -541.36250 -0.00591 0.00000 0.00000 0.00000 + C 4.54274 2.31243 -0.39913 -0.02776 -0.05456 -0.01097 -622.31527 595.60207 974.15567 -0.00035 0.00000 0.00000 0.00000 + C 2.40703 3.53673 -0.48402 -0.01896 -0.03763 -0.00048 -149.16017 -1079.57128 -186.98105 -0.00381 0.00000 0.00000 0.00000 + C 3.82177 3.48778 -0.47975 -0.00515 0.03528 0.01139 -3.46350 230.59396 118.67103 0.01697 0.00000 0.00000 0.00000 + C 6.79650 2.64145 10.48082 0.06574 0.00704 0.00947 -788.56084 -422.06181 610.09250 0.01236 0.00000 0.00000 0.00000 + C 1.16063 2.59022 10.54739 -0.01917 0.00477 -0.01291 244.52081 371.73896 127.44886 0.00453 0.00000 0.00000 0.00000 + C 7.54601 3.87756 10.42836 -0.00667 -0.01457 0.02671 886.49849 -242.22341 -1234.29610 -0.02127 0.00000 0.00000 0.00000 + C 0.44150 3.80144 10.49619 0.00022 0.02744 -0.00747 483.99374 -168.85716 481.62487 0.00642 0.00000 0.00000 0.00000 +32 +time= 767.000 (fs) Energy= -186.53227 (Hartree) Temperature= 453.929 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.96155 -0.13779 -0.55038 -0.03794 -0.02026 0.00635 6.68312 -352.99040 -113.72254 0.00812 0.00000 0.00000 0.00000 + C 0.30026 -0.15952 -0.56888 -0.05150 -0.02498 -0.01030 -245.98601 177.87142 255.10460 -0.00114 0.00000 0.00000 0.00000 + C 6.65135 1.05786 -0.64221 0.00664 0.03787 0.01579 190.64557 -642.74170 -344.14056 -0.00897 0.00000 0.00000 0.00000 + C -0.43078 1.06856 -0.65294 -0.01938 -0.02368 0.00687 -280.57554 -273.66509 -1034.64069 0.00335 0.00000 0.00000 0.00000 + C 2.55195 0.18849 10.57509 0.03827 0.00084 -0.00850 33.41596 -228.91502 22.39814 -0.00611 0.00000 0.00000 0.00000 + C 5.47071 0.13841 10.44229 -0.06244 0.01665 0.01928 72.05169 270.90768 -691.00230 -0.00110 0.00000 0.00000 0.00000 + C 3.27223 1.46630 10.54538 0.00750 -0.06659 -0.00460 1133.18610 -320.15163 602.70368 0.00286 0.00000 0.00000 0.00000 + C 4.69709 1.37673 10.47551 0.01758 -0.00267 0.01041 -72.09451 -410.66127 -154.28737 -0.01888 0.00000 0.00000 0.00000 + C 5.92736 2.31909 -0.50447 0.02733 -0.01451 -0.00182 -276.59619 -14.22448 8.02738 -0.00683 0.00000 0.00000 0.00000 + C 0.22948 2.28140 -0.62951 0.04124 0.01451 0.00522 -816.01431 -509.11784 -541.53276 0.00841 0.00000 0.00000 0.00000 + C 6.64920 3.55382 -0.49275 0.00452 -0.02014 -0.02336 -298.62421 1161.50494 -141.99947 0.00526 0.00000 0.00000 0.00000 + C -0.45837 3.50133 -0.62080 0.00898 0.03511 0.01148 -631.79061 -1429.66209 -1333.71626 -0.00738 0.00000 0.00000 0.00000 + C 2.56266 2.65043 10.55677 0.02263 0.01919 0.00942 -314.38305 512.81773 1003.71310 0.01774 0.00000 0.00000 0.00000 + C 5.44490 2.58778 10.51061 -0.06739 0.01203 -0.00785 106.38027 -420.90068 -579.54506 0.02874 0.00000 0.00000 0.00000 + C 3.32289 3.87709 10.63961 -0.02976 0.00381 -0.02812 22.86681 705.83282 514.44489 -0.01831 0.00000 0.00000 0.00000 + C 4.73436 3.82356 10.48320 0.00203 0.01616 0.01204 272.80458 -156.05385 -612.60469 -0.00718 0.00000 0.00000 0.00000 + C 1.66774 -0.19812 -0.48394 0.04607 0.04827 -0.00011 93.17392 355.24618 -124.51119 -0.00072 0.00000 0.00000 0.00000 + C 4.50259 -0.18815 -0.48686 0.02035 0.01788 0.00710 -467.77994 260.51275 -149.95110 -0.01432 0.00000 0.00000 0.00000 + C 2.39904 1.11152 -0.41350 -0.02738 -0.06574 -0.00988 -511.07286 230.42672 1377.51099 0.00651 0.00000 0.00000 0.00000 + C 3.78380 1.03257 -0.37405 0.04179 0.03472 -0.01105 410.39006 493.64569 1129.76028 -0.00686 0.00000 0.00000 0.00000 + C 6.84431 0.20575 10.59854 0.02516 -0.02854 -0.03202 -604.86230 430.91513 -255.33708 0.01183 0.00000 0.00000 0.00000 + C 1.15608 0.12593 10.43596 -0.01815 0.01486 0.02334 403.14926 -415.49543 86.42765 -0.00114 0.00000 0.00000 0.00000 + C 7.52879 1.43847 10.61507 0.01291 -0.01638 -0.02481 343.42465 424.90560 -257.59796 -0.00070 0.00000 0.00000 0.00000 + C 0.42749 1.37542 10.47329 0.01307 -0.00118 0.01482 632.45399 161.52565 909.42151 -0.01395 0.00000 0.00000 0.00000 + C 1.68711 2.29225 -0.53043 -0.01853 0.02053 0.00392 796.36275 836.41890 -531.50075 -0.00419 0.00000 0.00000 0.00000 + C 4.53537 2.31613 -0.38984 -0.01678 -0.05646 -0.01216 -737.11860 370.04466 928.92489 0.00256 0.00000 0.00000 0.00000 + C 2.40475 3.52438 -0.48591 -0.01541 -0.01632 -0.00041 -227.57345 -1235.14239 -188.85507 -0.00182 0.00000 0.00000 0.00000 + C 3.82153 3.49154 -0.47810 -0.00978 0.03325 0.01156 -24.75740 376.46921 165.88163 0.01803 0.00000 0.00000 0.00000 + C 6.79134 2.63752 10.48731 0.07774 0.01300 0.00520 -516.79216 -392.96492 649.36146 0.01500 0.00000 0.00000 0.00000 + C 1.16228 2.59413 10.54813 -0.01721 -0.00048 -0.01027 165.25084 391.47235 74.16275 0.00859 0.00000 0.00000 0.00000 + C 7.55460 3.87454 10.41712 -0.01877 -0.00964 0.03158 858.89331 -302.44133 -1123.75822 -0.02739 0.00000 0.00000 0.00000 + C 0.44634 3.80088 10.50070 -0.00328 0.02890 -0.00996 484.88826 -55.38930 450.86013 0.00999 0.00000 0.00000 0.00000 +32 +time= 768.000 (fs) Energy= -186.53067 (Hartree) Temperature= 442.746 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.96005 -0.14216 -0.55125 -0.04056 -0.01012 0.00580 -150.19246 -436.74101 -87.35940 0.01038 0.00000 0.00000 0.00000 + C 0.29567 -0.15877 -0.56676 -0.04417 -0.03143 -0.01360 -458.93545 74.58692 212.61787 -0.00380 0.00000 0.00000 0.00000 + C 6.65354 1.05300 -0.64499 -0.00051 0.04253 0.01556 218.10263 -486.18534 -278.73594 -0.00955 0.00000 0.00000 0.00000 + C -0.43439 1.06485 -0.66300 -0.01682 -0.02435 0.00937 -360.70073 -371.58369 -1006.13321 0.00759 0.00000 0.00000 0.00000 + C 2.55387 0.18624 10.57496 0.03963 0.00517 -0.00720 191.62922 -225.44685 -12.65576 -0.00264 0.00000 0.00000 0.00000 + C 5.46885 0.14181 10.43618 -0.06000 0.01046 0.01944 -186.13217 339.74598 -611.17267 0.00160 0.00000 0.00000 0.00000 + C 3.28387 1.46034 10.55122 -0.00928 -0.05407 -0.00509 1164.17269 -595.46696 583.80315 -0.00101 0.00000 0.00000 0.00000 + C 4.69709 1.37252 10.47439 0.01999 0.00052 0.01004 0.56102 -421.71106 -111.14845 -0.01344 0.00000 0.00000 0.00000 + C 5.92573 2.31835 -0.50446 0.02558 -0.01216 -0.00129 -163.59687 -74.20735 0.60266 -0.01261 0.00000 0.00000 0.00000 + C 0.22302 2.27691 -0.63471 0.04829 0.01573 0.00378 -645.50835 -449.12304 -519.84815 0.00626 0.00000 0.00000 0.00000 + C 6.64640 3.56460 -0.49514 0.00437 -0.03964 -0.02420 -279.94124 1078.22184 -238.45511 0.00887 0.00000 0.00000 0.00000 + C -0.46432 3.48849 -0.63366 0.01159 0.04902 0.01456 -594.69052 -1284.50261 -1286.13752 -0.00707 0.00000 0.00000 0.00000 + C 2.56045 2.65635 10.56719 0.03299 0.00897 0.00782 -220.84368 592.16327 1042.75793 0.01300 0.00000 0.00000 0.00000 + C 5.44317 2.58407 10.50449 -0.06593 0.01504 -0.00644 -172.27177 -371.17358 -611.88988 0.02671 0.00000 0.00000 0.00000 + C 3.32189 3.88430 10.64360 -0.02580 -0.00451 -0.02902 -100.17749 721.59683 398.27914 -0.01530 0.00000 0.00000 0.00000 + C 4.73717 3.82267 10.47757 -0.00157 0.01717 0.01276 281.20433 -89.24723 -562.72812 -0.01045 0.00000 0.00000 0.00000 + C 1.67057 -0.19258 -0.48518 0.03781 0.03944 0.00136 283.65701 554.80836 -124.84846 -0.00435 0.00000 0.00000 0.00000 + C 4.49875 -0.18481 -0.48806 0.02381 0.01782 0.00876 -383.66525 334.44731 -120.47410 -0.01587 0.00000 0.00000 0.00000 + C 2.39280 1.11111 -0.40013 -0.01602 -0.06229 -0.01282 -624.30938 -41.39106 1336.78411 0.00419 0.00000 0.00000 0.00000 + C 3.78963 1.03895 -0.36321 0.02796 0.03058 -0.01170 583.15948 637.20640 1084.18921 -0.00646 0.00000 0.00000 0.00000 + C 6.83930 0.20888 10.59466 0.03552 -0.03146 -0.03370 -500.83457 312.93100 -387.61652 0.00911 0.00000 0.00000 0.00000 + C 1.15936 0.12239 10.43779 -0.01836 0.02071 0.02428 328.07828 -354.05836 183.04447 -0.00244 0.00000 0.00000 0.00000 + C 7.53276 1.44204 10.61147 0.01066 -0.02230 -0.02190 396.79262 357.15954 -360.06380 0.00097 0.00000 0.00000 0.00000 + C 0.43436 1.37698 10.48299 0.00916 -0.00319 0.01179 686.46629 156.65237 970.79724 -0.01621 0.00000 0.00000 0.00000 + C 1.69431 2.30146 -0.53558 -0.03299 0.00246 0.00552 719.73764 921.29156 -515.19256 -0.00172 0.00000 0.00000 0.00000 + C 4.52731 2.31750 -0.38105 -0.00502 -0.05407 -0.01337 -806.51546 136.61275 878.76353 0.00514 0.00000 0.00000 0.00000 + C 2.40184 3.51135 -0.48781 -0.00947 0.00813 -0.00010 -291.31905 -1302.61742 -190.44196 0.00126 0.00000 0.00000 0.00000 + C 3.82087 3.49668 -0.47596 -0.01358 0.02844 0.01174 -65.20444 513.94433 213.78864 0.01775 0.00000 0.00000 0.00000 + C 6.78938 2.63413 10.49402 0.08217 0.01768 0.00101 -195.38448 -339.20393 670.98321 0.01637 0.00000 0.00000 0.00000 + C 1.16322 2.59803 10.54844 -0.01368 -0.00483 -0.00744 94.09933 389.49421 31.79293 0.01216 0.00000 0.00000 0.00000 + C 7.56242 3.87111 10.40719 -0.02889 -0.00472 0.03576 781.26686 -342.30761 -993.09964 -0.03177 0.00000 0.00000 0.00000 + C 0.45106 3.80153 10.50480 -0.00678 0.02932 -0.01217 471.29596 64.10447 409.79715 0.01334 0.00000 0.00000 0.00000 +32 +time= 769.000 (fs) Energy= -186.52920 (Hartree) Temperature= 432.772 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.95687 -0.14694 -0.55189 -0.04064 0.00108 0.00503 -317.89725 -478.58719 -63.29560 0.01193 0.00000 0.00000 0.00000 + C 0.28925 -0.15933 -0.56519 -0.03401 -0.03567 -0.01653 -641.58503 -55.36064 156.47749 -0.00645 0.00000 0.00000 0.00000 + C 6.65570 1.04989 -0.64714 -0.00835 0.04397 0.01529 215.97010 -310.35312 -214.30839 -0.00982 0.00000 0.00000 0.00000 + C -0.43869 1.06013 -0.67267 -0.01301 -0.02276 0.01166 -430.25921 -472.26775 -967.30398 0.01144 0.00000 0.00000 0.00000 + C 2.55742 0.18420 10.57454 0.03789 0.00904 -0.00597 355.47889 -204.09089 -42.32863 0.00082 0.00000 0.00000 0.00000 + C 5.46450 0.14564 10.43087 -0.05267 0.00385 0.01956 -434.20189 382.97413 -530.71213 0.00378 0.00000 0.00000 0.00000 + C 3.29513 1.45215 10.55685 -0.02471 -0.04014 -0.00533 1125.78077 -819.03908 562.85268 -0.00468 0.00000 0.00000 0.00000 + C 4.69792 1.36832 10.47370 0.02067 0.00392 0.00954 83.19897 -419.58447 -69.55067 -0.00688 0.00000 0.00000 0.00000 + C 5.92515 2.31710 -0.50451 0.02244 -0.00987 -0.00076 -57.86459 -124.50342 -4.65306 -0.01749 0.00000 0.00000 0.00000 + C 0.21857 2.27307 -0.63975 0.05212 0.01591 0.00235 -445.87872 -384.07041 -504.13226 0.00361 0.00000 0.00000 0.00000 + C 6.64378 3.57374 -0.49852 0.00418 -0.05680 -0.02463 -261.88238 914.33101 -338.39957 0.01217 0.00000 0.00000 0.00000 + C -0.46979 3.47767 -0.64592 0.01377 0.05979 0.01735 -546.79199 -1081.83710 -1225.84724 -0.00621 0.00000 0.00000 0.00000 + C 2.55961 2.66264 10.57795 0.04046 -0.00163 0.00586 -84.44410 629.23882 1075.18414 0.00771 0.00000 0.00000 0.00000 + C 5.43873 2.58098 10.49810 -0.05706 0.01812 -0.00489 -444.87737 -309.01421 -638.43390 0.02305 0.00000 0.00000 0.00000 + C 3.31982 3.89133 10.64638 -0.02028 -0.01301 -0.02949 -206.84790 702.93023 278.37837 -0.01170 0.00000 0.00000 0.00000 + C 4.73992 3.82248 10.47247 -0.00653 0.01779 0.01344 274.68660 -18.25013 -509.85958 -0.01272 0.00000 0.00000 0.00000 + C 1.67497 -0.18540 -0.48638 0.02623 0.02869 0.00245 439.95195 717.87816 -119.13798 -0.00795 0.00000 0.00000 0.00000 + C 4.49590 -0.18072 -0.48890 0.02597 0.01712 0.01039 -285.22913 408.12844 -84.17752 -0.01654 0.00000 0.00000 0.00000 + C 2.38590 1.10812 -0.38729 -0.00417 -0.05479 -0.01569 -690.57248 -298.94696 1283.86262 0.00107 0.00000 0.00000 0.00000 + C 3.79662 1.04658 -0.35285 0.01278 0.02421 -0.01225 698.72940 763.63977 1035.92379 -0.00546 0.00000 0.00000 0.00000 + C 6.83576 0.21071 10.58939 0.04164 -0.03293 -0.03497 -353.97238 182.86603 -526.87398 0.00562 0.00000 0.00000 0.00000 + C 1.16188 0.11971 10.44063 -0.01671 0.02604 0.02495 252.15631 -268.44224 283.51165 -0.00395 0.00000 0.00000 0.00000 + C 7.53716 1.44469 10.60696 0.00881 -0.02772 -0.01893 440.87393 264.94765 -450.52318 0.00314 0.00000 0.00000 0.00000 + C 0.44160 1.37842 10.49319 0.00496 -0.00496 0.00860 724.30871 143.47542 1019.62180 -0.01753 0.00000 0.00000 0.00000 + C 1.70014 2.31077 -0.54051 -0.04609 -0.01871 0.00714 583.32689 931.47403 -492.27917 0.00106 0.00000 0.00000 0.00000 + C 4.51903 2.31663 -0.37281 0.00670 -0.04724 -0.01469 -827.27011 -86.96144 823.55944 0.00726 0.00000 0.00000 0.00000 + C 2.39853 3.49866 -0.48972 -0.00159 0.03400 0.00051 -330.46816 -1269.02566 -190.76082 0.00524 0.00000 0.00000 0.00000 + C 3.81966 3.50300 -0.47333 -0.01609 0.02114 0.01193 -121.37229 631.53212 262.41486 0.01613 0.00000 0.00000 0.00000 + C 6.79083 2.63147 10.50077 0.07875 0.02090 -0.00309 144.35482 -266.11158 675.23690 0.01639 0.00000 0.00000 0.00000 + C 1.16360 2.60172 10.54846 -0.00876 -0.00794 -0.00449 37.52383 369.52066 1.11948 0.01494 0.00000 0.00000 0.00000 + C 7.56903 3.86750 10.39874 -0.03657 0.00007 0.03914 661.80480 -361.80854 -845.14755 -0.03429 0.00000 0.00000 0.00000 + C 0.45549 3.80338 10.50839 -0.01004 0.02860 -0.01395 443.26901 185.31838 359.58199 0.01630 0.00000 0.00000 0.00000 +32 +time= 770.000 (fs) Energy= -186.52777 (Hartree) Temperature= 423.281 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.95201 -0.15168 -0.55231 -0.03801 0.01191 0.00413 -485.94541 -474.14067 -42.43711 0.01271 0.00000 0.00000 0.00000 + C 0.28143 -0.16136 -0.56431 -0.02243 -0.03754 -0.01908 -782.22171 -202.84796 88.21294 -0.00899 0.00000 0.00000 0.00000 + C 6.65751 1.04861 -0.64865 -0.01631 0.04244 0.01496 181.42739 -128.57505 -151.04125 -0.00968 0.00000 0.00000 0.00000 + C -0.44353 1.05446 -0.68186 -0.00810 -0.01907 0.01379 -484.06725 -566.36795 -919.01853 0.01473 0.00000 0.00000 0.00000 + C 2.56254 0.18253 10.57387 0.03309 0.01233 -0.00489 512.13190 -166.71678 -66.94679 0.00411 0.00000 0.00000 0.00000 + C 5.45798 0.14963 10.42637 -0.04090 -0.00295 0.01957 -651.99624 398.88106 -449.77273 0.00534 0.00000 0.00000 0.00000 + C 3.30537 1.44230 10.56226 -0.03756 -0.02582 -0.00536 1023.59237 -985.01149 540.86962 -0.00797 0.00000 0.00000 0.00000 + C 4.69961 1.36429 10.47340 0.01934 0.00758 0.00900 168.63516 -403.38311 -30.04623 0.00037 0.00000 0.00000 0.00000 + C 5.92550 2.31545 -0.50459 0.01840 -0.00781 -0.00028 34.89961 -165.32362 -7.71795 -0.02121 0.00000 0.00000 0.00000 + C 0.21626 2.26989 -0.64469 0.05268 0.01513 0.00097 -230.38245 -318.30702 -494.34617 0.00065 0.00000 0.00000 0.00000 + C 6.64133 3.58054 -0.50292 0.00364 -0.07020 -0.02473 -244.62450 679.49162 -440.18734 0.01488 0.00000 0.00000 0.00000 + C -0.47469 3.46932 -0.65746 0.01579 0.06687 0.01974 -489.85921 -834.64493 -1154.06312 -0.00498 0.00000 0.00000 0.00000 + C 2.56043 2.66887 10.58894 0.04431 -0.01184 0.00360 82.83898 622.49719 1099.49131 0.00220 0.00000 0.00000 0.00000 + C 5.43192 2.57864 10.49152 -0.04206 0.02111 -0.00311 -680.81361 -234.11828 -658.57588 0.01807 0.00000 0.00000 0.00000 + C 3.31692 3.89782 10.64794 -0.01345 -0.02129 -0.02953 -290.71923 649.14262 156.51024 -0.00771 0.00000 0.00000 0.00000 + C 4.74239 3.82304 10.46793 -0.01240 0.01786 0.01406 247.68763 55.27453 -454.23870 -0.01395 0.00000 0.00000 0.00000 + C 1.68046 -0.17703 -0.48746 0.01249 0.01619 0.00315 548.37108 836.48593 -108.95303 -0.01099 0.00000 0.00000 0.00000 + C 4.49412 -0.17594 -0.48932 0.02657 0.01580 0.01196 -177.85941 478.90201 -41.14142 -0.01641 0.00000 0.00000 0.00000 + C 2.37882 1.10286 -0.37510 0.00731 -0.04356 -0.01834 -707.82128 -525.50631 1219.06170 -0.00228 0.00000 0.00000 0.00000 + C 3.80413 1.05522 -0.34300 -0.00258 0.01551 -0.01270 751.55519 863.72455 985.33296 -0.00392 0.00000 0.00000 0.00000 + C 6.83394 0.21118 10.58268 0.04338 -0.03309 -0.03575 -181.80776 46.70133 -671.41738 0.00159 0.00000 0.00000 0.00000 + C 1.16371 0.11810 10.44450 -0.01333 0.03056 0.02536 183.04055 -160.78396 386.73658 -0.00553 0.00000 0.00000 0.00000 + C 7.54194 1.44619 10.60167 0.00741 -0.03223 -0.01601 477.29700 150.34106 -528.72571 0.00562 0.00000 0.00000 0.00000 + C 0.44905 1.37965 10.50374 0.00068 -0.00635 0.00537 744.81251 122.95334 1055.23125 -0.01782 0.00000 0.00000 0.00000 + C 1.70407 2.31931 -0.54513 -0.05704 -0.04061 0.00878 392.74820 854.12034 -462.69379 0.00366 0.00000 0.00000 0.00000 + C 4.51104 2.31381 -0.36518 0.01776 -0.03622 -0.01597 -799.56189 -282.27292 762.88052 0.00886 0.00000 0.00000 0.00000 + C 2.39516 3.48738 -0.49161 0.00716 0.05902 0.00133 -337.05840 -1128.47633 -188.58852 0.00958 0.00000 0.00000 0.00000 + C 3.81778 3.51019 -0.47022 -0.01709 0.01220 0.01211 -187.91464 718.94066 311.78184 0.01339 0.00000 0.00000 0.00000 + C 6.79553 2.62967 10.50740 0.06852 0.02253 -0.00711 469.95676 -179.69420 662.50777 0.01518 0.00000 0.00000 0.00000 + C 1.16361 2.60509 10.54828 -0.00282 -0.00964 -0.00149 1.30804 336.70122 -17.37821 0.01673 0.00000 0.00000 0.00000 + C 7.57414 3.86388 10.39191 -0.04144 0.00459 0.04166 510.58441 -361.53850 -683.27327 -0.03491 0.00000 0.00000 0.00000 + C 0.45951 3.80641 10.51141 -0.01294 0.02667 -0.01539 401.76621 303.55162 301.94639 0.01868 0.00000 0.00000 0.00000 +32 +time= 771.000 (fs) Energy= -186.52645 (Hartree) Temperature= 414.058 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.94558 -0.15593 -0.55256 -0.03257 0.02097 0.00320 -643.10406 -424.91449 -25.33968 0.01277 0.00000 0.00000 0.00000 + C 0.27268 -0.16494 -0.56421 -0.01074 -0.03698 -0.02120 -874.96409 -358.07936 9.37165 -0.01126 0.00000 0.00000 0.00000 + C 6.65865 1.04908 -0.64954 -0.02369 0.03840 0.01456 113.99450 46.88766 -89.16010 -0.00901 0.00000 0.00000 0.00000 + C -0.44871 1.04801 -0.69048 -0.00244 -0.01364 0.01565 -517.54902 -645.23438 -861.98370 0.01727 0.00000 0.00000 0.00000 + C 2.56903 0.18137 10.57300 0.02553 0.01478 -0.00389 648.92708 -115.73650 -87.13461 0.00711 0.00000 0.00000 0.00000 + C 5.44977 0.15349 10.42268 -0.02559 -0.00963 0.01939 -821.10544 386.69532 -368.82656 0.00629 0.00000 0.00000 0.00000 + C 3.31405 1.43138 10.56744 -0.04681 -0.01165 -0.00523 868.27314 -1091.79065 518.72777 -0.01076 0.00000 0.00000 0.00000 + C 4.70210 1.36057 10.47347 0.01591 0.01153 0.00844 248.59016 -372.06435 7.20576 0.00779 0.00000 0.00000 0.00000 + C 5.92661 2.31347 -0.50468 0.01385 -0.00599 0.00010 110.98651 -197.62634 -8.84521 -0.02360 0.00000 0.00000 0.00000 + C 0.21614 2.26733 -0.64960 0.05018 0.01357 -0.00032 -12.57591 -255.77674 -490.30545 -0.00235 0.00000 0.00000 0.00000 + C 6.63904 3.58443 -0.50835 0.00243 -0.07861 -0.02449 -229.57824 389.25928 -542.39742 0.01668 0.00000 0.00000 0.00000 + C -0.47893 3.46374 -0.66819 0.01780 0.06991 0.02167 -424.57889 -558.17952 -1072.43465 -0.00357 0.00000 0.00000 0.00000 + C 2.56309 2.67460 10.60008 0.04435 -0.02119 0.00105 266.03232 573.51892 1114.39649 -0.00324 0.00000 0.00000 0.00000 + C 5.42337 2.57717 10.48481 -0.02313 0.02383 -0.00109 -854.73326 -146.83066 -671.40968 0.01219 0.00000 0.00000 0.00000 + C 3.31345 3.90344 10.64829 -0.00572 -0.02892 -0.02913 -346.34924 561.09363 34.44875 -0.00355 0.00000 0.00000 0.00000 + C 4.74436 3.82433 10.46397 -0.01859 0.01729 0.01454 196.39193 129.09732 -396.08547 -0.01416 0.00000 0.00000 0.00000 + C 1.68646 -0.16800 -0.48842 -0.00204 0.00222 0.00344 600.01550 903.40976 -95.90125 -0.01299 0.00000 0.00000 0.00000 + C 4.49344 -0.17049 -0.48923 0.02538 0.01383 0.01348 -68.03085 544.22788 8.31835 -0.01556 0.00000 0.00000 0.00000 + C 2.37204 1.09581 -0.36367 0.01772 -0.02928 -0.02067 -677.59939 -705.61112 1143.25604 -0.00528 0.00000 0.00000 0.00000 + C 3.81154 1.06450 -0.33367 -0.01710 0.00472 -0.01306 740.89984 927.83360 932.86901 -0.00198 0.00000 0.00000 0.00000 + C 6.83392 0.21028 10.57449 0.04112 -0.03215 -0.03600 -2.46866 -90.13683 -819.19875 -0.00267 0.00000 0.00000 0.00000 + C 1.16499 0.11775 10.44941 -0.00863 0.03396 0.02548 127.90325 -34.44321 491.61092 -0.00704 0.00000 0.00000 0.00000 + C 7.54702 1.44636 10.59572 0.00634 -0.03547 -0.01320 507.93462 17.07215 -594.90023 0.00809 0.00000 0.00000 0.00000 + C 0.45652 1.38062 10.51452 -0.00349 -0.00719 0.00215 747.60535 96.69929 1077.46096 -0.01710 0.00000 0.00000 0.00000 + C 1.70564 2.32618 -0.54940 -0.06473 -0.06016 0.01041 156.88673 686.22675 -426.37694 0.00554 0.00000 0.00000 0.00000 + C 4.50378 2.30949 -0.35822 0.02759 -0.02171 -0.01725 -726.15799 -432.01492 696.88546 0.00989 0.00000 0.00000 0.00000 + C 2.39209 3.47853 -0.49344 0.01514 0.08018 0.00226 -307.47904 -884.48342 -183.07581 0.01358 0.00000 0.00000 0.00000 + C 3.81520 3.51788 -0.46660 -0.01651 0.00258 0.01224 -258.56142 769.35798 361.86301 0.00986 0.00000 0.00000 0.00000 + C 6.80306 2.62881 10.51373 0.05347 0.02248 -0.01102 753.26629 -86.53458 633.13088 0.01301 0.00000 0.00000 0.00000 + C 1.16351 2.60806 10.54805 0.00365 -0.00985 0.00152 -10.35277 296.82461 -23.50866 0.01744 0.00000 0.00000 0.00000 + C 7.57753 3.86046 10.38680 -0.04330 0.00878 0.04331 339.22672 -342.57852 -511.01495 -0.03371 0.00000 0.00000 0.00000 + C 0.46299 3.81055 10.51379 -0.01524 0.02354 -0.01639 348.25434 413.83143 238.35410 0.02030 0.00000 0.00000 0.00000 +32 +time= 772.000 (fs) Energy= -186.52554 (Hartree) Temperature= 406.400 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.93780 -0.15931 -0.55268 -0.02440 0.02717 0.00227 -777.77388 -338.24592 -12.09806 0.01215 0.00000 0.00000 0.00000 + C 0.26349 -0.17005 -0.56500 0.00006 -0.03395 -0.02287 -919.38455 -510.98911 -78.27653 -0.01303 0.00000 0.00000 0.00000 + C 6.65881 1.05113 -0.64983 -0.02974 0.03233 0.01407 16.02009 205.63404 -28.96178 -0.00778 0.00000 0.00000 0.00000 + C -0.45398 1.04099 -0.69845 0.00337 -0.00695 0.01725 -527.65521 -701.63588 -797.26811 0.01884 0.00000 0.00000 0.00000 + C 2.57658 0.18082 10.57197 0.01583 0.01604 -0.00290 754.46938 -54.66563 -103.20460 0.00975 0.00000 0.00000 0.00000 + C 5.44050 0.15696 10.41980 -0.00813 -0.01586 0.01892 -926.93039 346.87278 -288.65597 0.00672 0.00000 0.00000 0.00000 + C 3.32080 1.41998 10.57241 -0.05189 0.00205 -0.00499 674.70502 -1139.99584 497.10991 -0.01289 0.00000 0.00000 0.00000 + C 4.70524 1.35732 10.47389 0.01059 0.01565 0.00798 314.36350 -324.39570 42.12068 0.01480 0.00000 0.00000 0.00000 + C 5.92829 2.31125 -0.50476 0.00905 -0.00437 0.00036 168.21489 -222.39456 -8.44227 -0.02454 0.00000 0.00000 0.00000 + C 0.21808 2.26533 -0.65451 0.04486 0.01146 -0.00147 194.87794 -199.69925 -491.60382 -0.00504 0.00000 0.00000 0.00000 + C 6.63684 3.58507 -0.51479 0.00038 -0.08132 -0.02392 -219.56653 64.23899 -643.66113 0.01731 0.00000 0.00000 0.00000 + C -0.48244 3.46105 -0.67801 0.01973 0.06884 0.02308 -351.00239 -269.16760 -982.82086 -0.00215 0.00000 0.00000 0.00000 + C 2.56759 2.67946 10.61127 0.04082 -0.02943 -0.00176 449.38975 485.88244 1118.74091 -0.00838 0.00000 0.00000 0.00000 + C 5.41387 2.57669 10.47805 -0.00276 0.02597 0.00113 -950.37853 -48.30727 -675.89585 0.00591 0.00000 0.00000 0.00000 + C 3.30975 3.90785 10.64743 0.00240 -0.03540 -0.02834 -370.00821 441.48513 -86.00195 0.00057 0.00000 0.00000 0.00000 + C 4.74555 3.82633 10.46061 -0.02450 0.01602 0.01487 119.49275 200.54832 -335.96592 -0.01349 0.00000 0.00000 0.00000 + C 1.69237 -0.15887 -0.48924 -0.01619 -0.01269 0.00329 591.56153 912.56156 -81.68997 -0.01359 0.00000 0.00000 0.00000 + C 4.49381 -0.16448 -0.48859 0.02228 0.01126 0.01493 36.86936 601.38665 64.07908 -0.01405 0.00000 0.00000 0.00000 + C 2.36600 1.08754 -0.35309 0.02659 -0.01291 -0.02259 -604.34765 -826.68333 1057.80951 -0.00743 0.00000 0.00000 0.00000 + C 3.81824 1.07397 -0.32488 -0.03003 -0.00758 -0.01336 670.19619 947.33382 878.86668 0.00016 0.00000 0.00000 0.00000 + C 6.83560 0.20804 10.56481 0.03564 -0.03012 -0.03552 167.53230 -223.09126 -968.05090 -0.00681 0.00000 0.00000 0.00000 + C 1.16591 0.11881 10.45538 -0.00312 0.03589 0.02524 92.18370 105.93484 596.97503 -0.00830 0.00000 0.00000 0.00000 + C 7.55236 1.44507 10.58923 0.00539 -0.03718 -0.01058 534.13200 -129.58286 -649.47398 0.01015 0.00000 0.00000 0.00000 + C 0.46386 1.38129 10.52538 -0.00743 -0.00732 -0.00102 733.14344 66.95268 1086.35989 -0.01540 0.00000 0.00000 0.00000 + C 1.70453 2.33055 -0.55323 -0.06773 -0.07409 0.01212 -110.74855 437.48221 -383.32478 0.00630 0.00000 0.00000 0.00000 + C 4.49766 2.30427 -0.35196 0.03588 -0.00499 -0.01833 -612.09259 -521.79209 625.59176 0.01034 0.00000 0.00000 0.00000 + C 2.38964 3.47300 -0.49518 0.02053 0.09454 0.00319 -244.89035 -552.99576 -173.71982 0.01651 0.00000 0.00000 0.00000 + C 3.81193 3.52568 -0.46247 -0.01441 -0.00667 0.01223 -326.84658 780.01263 412.47877 0.00600 0.00000 0.00000 0.00000 + C 6.81280 2.62887 10.51960 0.03586 0.02059 -0.01472 974.32340 6.40989 587.55422 0.01015 0.00000 0.00000 0.00000 + C 1.16356 2.61062 10.54787 0.01008 -0.00863 0.00446 4.74005 256.07851 -17.22578 0.01708 0.00000 0.00000 0.00000 + C 7.57913 3.85739 10.38348 -0.04217 0.01255 0.04401 160.20280 -306.30759 -331.95697 -0.03082 0.00000 0.00000 0.00000 + C 0.46584 3.81566 10.51550 -0.01679 0.01930 -0.01698 285.20730 511.13515 170.61262 0.02096 0.00000 0.00000 0.00000 +32 +time= 773.000 (fs) Energy= -186.52548 (Hartree) Temperature= 402.878 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.92901 -0.16157 -0.55271 -0.01387 0.02995 0.00137 -878.67260 -225.94512 -2.72596 0.01094 0.00000 0.00000 0.00000 + C 0.25430 -0.17656 -0.56673 0.00938 -0.02853 -0.02404 -919.12949 -651.38409 -172.85804 -0.01406 0.00000 0.00000 0.00000 + C 6.65774 1.05453 -0.64954 -0.03370 0.02461 0.01342 -106.94120 339.26276 29.20341 -0.00606 0.00000 0.00000 0.00000 + C -0.45912 1.03369 -0.70571 0.00871 0.00032 0.01864 -513.73598 -730.40206 -725.93772 0.01924 0.00000 0.00000 0.00000 + C 2.58478 0.18094 10.57081 0.00474 0.01574 -0.00192 819.90221 11.62129 -115.21726 0.01198 0.00000 0.00000 0.00000 + C 5.43090 0.15978 10.41769 0.00982 -0.02116 0.01809 -960.56768 281.29056 -210.42984 0.00673 0.00000 0.00000 0.00000 + C 3.32540 1.40867 10.57718 -0.05258 0.01511 -0.00473 460.16566 -1131.55376 476.45363 -0.01422 0.00000 0.00000 0.00000 + C 4.70882 1.35473 10.47464 0.00384 0.01975 0.00756 358.14264 -259.69486 75.09449 0.02083 0.00000 0.00000 0.00000 + C 5.93034 2.30885 -0.50483 0.00411 -0.00289 0.00043 205.61336 -240.49794 -6.97474 -0.02392 0.00000 0.00000 0.00000 + C 0.22189 2.26381 -0.65949 0.03706 0.00900 -0.00247 380.34885 -152.34039 -497.68565 -0.00707 0.00000 0.00000 0.00000 + C 6.63466 3.58235 -0.52221 -0.00229 -0.07815 -0.02305 -217.99285 -272.01786 -742.55525 0.01663 0.00000 0.00000 0.00000 + C -0.48514 3.46120 -0.68689 0.02135 0.06374 0.02391 -269.41897 15.44953 -887.41686 -0.00085 0.00000 0.00000 0.00000 + C 2.57377 2.68310 10.62239 0.03435 -0.03645 -0.00474 618.15213 364.16435 1111.46849 -0.01298 0.00000 0.00000 0.00000 + C 5.40425 2.57728 10.47133 0.01689 0.02734 0.00344 -961.78678 59.04079 -671.20958 -0.00034 0.00000 0.00000 0.00000 + C 3.30615 3.91080 10.64540 0.01032 -0.04020 -0.02716 -360.10268 295.08057 -203.18736 0.00443 0.00000 0.00000 0.00000 + C 4.74573 3.82900 10.45787 -0.02954 0.01398 0.01501 18.18803 266.75185 -274.47931 -0.01207 0.00000 0.00000 0.00000 + C 1.69762 -0.15027 -0.48992 -0.02886 -0.02777 0.00278 524.62479 860.05325 -68.09901 -0.01273 0.00000 0.00000 0.00000 + C 4.49510 -0.15800 -0.48733 0.01735 0.00810 0.01630 128.98136 647.92294 125.81756 -0.01195 0.00000 0.00000 0.00000 + C 2.36105 1.07874 -0.34345 0.03345 0.00431 -0.02408 -494.41926 -880.09127 964.39532 -0.00853 0.00000 0.00000 0.00000 + C 3.82370 1.08313 -0.31664 -0.04065 -0.02031 -0.01360 546.01958 915.95578 823.62440 0.00232 0.00000 0.00000 0.00000 + C 6.83874 0.20457 10.55366 0.02791 -0.02712 -0.03421 314.88528 -347.66077 -1114.90218 -0.01050 0.00000 0.00000 0.00000 + C 1.16671 0.12136 10.46239 0.00262 0.03606 0.02464 79.25626 254.31332 701.30563 -0.00918 0.00000 0.00000 0.00000 + C 7.55792 1.44223 10.58230 0.00439 -0.03702 -0.00818 556.39686 -283.30813 -693.21721 0.01143 0.00000 0.00000 0.00000 + C 0.47088 1.38165 10.53620 -0.01096 -0.00657 -0.00403 702.42916 36.67228 1082.13881 -0.01283 0.00000 0.00000 0.00000 + C 1.70062 2.33186 -0.55656 -0.06487 -0.08000 0.01392 -390.79659 131.15197 -333.20370 0.00573 0.00000 0.00000 0.00000 + C 4.49302 2.29885 -0.34646 0.04215 0.01239 -0.01914 -463.73549 -542.46411 549.78022 0.01020 0.00000 0.00000 0.00000 + C 2.38804 3.47138 -0.49678 0.02184 0.09997 0.00395 -160.02976 -162.12014 -160.52178 0.01785 0.00000 0.00000 0.00000 + C 3.80806 3.53321 -0.45784 -0.01094 -0.01466 0.01201 -386.41511 752.41333 463.02142 0.00225 0.00000 0.00000 0.00000 + C 6.82403 2.62979 10.52487 0.01773 0.01682 -0.01805 1122.59529 91.53766 526.68334 0.00693 0.00000 0.00000 0.00000 + C 1.16402 2.61282 10.54789 0.01588 -0.00624 0.00729 46.40870 220.36418 1.22838 0.01570 0.00000 0.00000 0.00000 + C 7.57899 3.85485 10.38198 -0.03821 0.01581 0.04377 -14.15379 -254.45968 -150.00531 -0.02641 0.00000 0.00000 0.00000 + C 0.46800 3.82157 10.51650 -0.01739 0.01429 -0.01709 215.78808 590.89376 100.41167 0.02050 0.00000 0.00000 0.00000 +32 +time= 774.000 (fs) Energy= -186.52651 (Hartree) Temperature= 405.956 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91965 -0.16259 -0.55268 -0.00168 0.02938 0.00049 -936.03105 -102.12763 2.92894 0.00929 0.00000 0.00000 0.00000 + C 0.24549 -0.18425 -0.56945 0.01709 -0.02083 -0.02465 -880.34538 -769.35742 -272.26795 -0.01411 0.00000 0.00000 0.00000 + C 6.65528 1.05894 -0.64869 -0.03495 0.01564 0.01259 -246.27182 440.98806 84.68838 -0.00400 0.00000 0.00000 0.00000 + C -0.46390 1.02640 -0.71220 0.01298 0.00764 0.01974 -477.71967 -729.12277 -648.89198 0.01829 0.00000 0.00000 0.00000 + C 2.59317 0.18171 10.56958 -0.00686 0.01355 -0.00088 839.51317 76.67728 -123.15334 0.01372 0.00000 0.00000 0.00000 + C 5.42170 0.16171 10.41634 0.02670 -0.02499 0.01690 -919.96185 193.77764 -135.62417 0.00642 0.00000 0.00000 0.00000 + C 3.32783 1.39798 10.58175 -0.04914 0.02736 -0.00443 242.77098 -1069.09393 456.89628 -0.01456 0.00000 0.00000 0.00000 + C 4.71256 1.35295 10.47571 -0.00343 0.02346 0.00725 374.02293 -178.07312 106.35222 0.02539 0.00000 0.00000 0.00000 + C 5.93257 2.30632 -0.50488 -0.00089 -0.00147 0.00042 222.61609 -252.48151 -5.18558 -0.02170 0.00000 0.00000 0.00000 + C 0.22722 2.26266 -0.66457 0.02708 0.00637 -0.00330 533.56832 -115.16299 -507.92020 -0.00818 0.00000 0.00000 0.00000 + C 6.63239 3.57640 -0.53059 -0.00512 -0.06952 -0.02186 -227.46680 -595.14699 -837.87204 0.01464 0.00000 0.00000 0.00000 + C -0.48695 3.46399 -0.69477 0.02223 0.05491 0.02414 -181.15155 278.97417 -788.57443 0.00021 0.00000 0.00000 0.00000 + C 2.58137 2.68524 10.63330 0.02566 -0.04203 -0.00777 760.15173 213.44016 1091.88404 -0.01682 0.00000 0.00000 0.00000 + C 5.39533 2.57900 10.46476 0.03417 0.02768 0.00576 -891.95889 172.05462 -656.97665 -0.00619 0.00000 0.00000 0.00000 + C 3.30298 3.91209 10.64224 0.01736 -0.04287 -0.02565 -317.45618 128.84846 -315.49167 0.00782 0.00000 0.00000 0.00000 + C 4.74469 3.83225 10.45574 -0.03311 0.01123 0.01487 -103.97018 324.51711 -212.40453 -0.01005 0.00000 0.00000 0.00000 + C 1.70167 -0.14282 -0.49049 -0.03926 -0.04178 0.00203 405.30311 745.20387 -56.60050 -0.01059 0.00000 0.00000 0.00000 + C 4.49711 -0.15119 -0.48540 0.01072 0.00439 0.01757 200.69337 681.36785 193.19830 -0.00926 0.00000 0.00000 0.00000 + C 2.35749 1.07012 -0.33480 0.03786 0.02083 -0.02515 -356.11984 -862.32011 864.83864 -0.00863 0.00000 0.00000 0.00000 + C 3.82748 1.09145 -0.30897 -0.04836 -0.03197 -0.01379 377.94749 831.94970 767.37223 0.00430 0.00000 0.00000 0.00000 + C 6.84305 0.19997 10.54109 0.01880 -0.02313 -0.03196 430.28647 -459.81442 -1256.34456 -0.01340 0.00000 0.00000 0.00000 + C 1.16761 0.12539 10.47043 0.00807 0.03424 0.02363 90.09297 403.39191 803.16749 -0.00956 0.00000 0.00000 0.00000 + C 7.56367 1.43787 10.57503 0.00310 -0.03494 -0.00601 574.53955 -436.39481 -727.04341 0.01167 0.00000 0.00000 0.00000 + C 0.47745 1.38175 10.54686 -0.01396 -0.00488 -0.00684 657.09145 9.46814 1065.48039 -0.00955 0.00000 0.00000 0.00000 + C 1.69403 2.32987 -0.55932 -0.05578 -0.07717 0.01584 -658.99026 -199.62350 -275.64559 0.00397 0.00000 0.00000 0.00000 + C 4.49012 2.29393 -0.34176 0.04593 0.02854 -0.01961 -289.47896 -491.28527 470.62626 0.00939 0.00000 0.00000 0.00000 + C 2.38734 3.47389 -0.49822 0.01862 0.09584 0.00444 -69.72609 251.16053 -144.21144 0.01742 0.00000 0.00000 0.00000 + C 3.80375 3.54012 -0.45271 -0.00627 -0.02072 0.01151 -431.66837 691.78701 512.68266 -0.00103 0.00000 0.00000 0.00000 + C 6.83599 2.63140 10.52939 0.00051 0.01123 -0.02089 1195.88186 161.06823 452.03880 0.00354 0.00000 0.00000 0.00000 + C 1.16514 2.61477 10.54820 0.02052 -0.00302 0.00991 112.08030 194.53615 31.35690 0.01340 0.00000 0.00000 0.00000 + C 7.57727 3.85296 10.38229 -0.03167 0.01836 0.04258 -172.12867 -189.13821 30.96526 -0.02068 0.00000 0.00000 0.00000 + C 0.46944 3.82807 10.51680 -0.01693 0.00888 -0.01672 143.88577 649.93177 29.73127 0.01884 0.00000 0.00000 0.00000 +32 +time= 775.000 (fs) Energy= -186.52857 (Hartree) Temperature= 416.309 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91022 -0.16240 -0.55263 0.01128 0.02602 -0.00038 -942.98487 19.31610 4.93169 0.00730 0.00000 0.00000 0.00000 + C 0.23740 -0.19281 -0.57319 0.02322 -0.01103 -0.02465 -809.70768 -855.50313 -374.18826 -0.01306 0.00000 0.00000 0.00000 + C 6.65137 1.06399 -0.64732 -0.03315 0.00578 0.01153 -390.79075 505.62315 136.72236 -0.00184 0.00000 0.00000 0.00000 + C -0.46814 1.01942 -0.71788 0.01569 0.01457 0.02061 -424.05866 -697.55616 -567.29733 0.01591 0.00000 0.00000 0.00000 + C 2.60128 0.18303 10.56831 -0.01801 0.00933 0.00027 811.16707 132.65386 -126.81951 0.01487 0.00000 0.00000 0.00000 + C 5.41360 0.16262 10.41568 0.04106 -0.02679 0.01535 -809.58525 90.44473 -65.78506 0.00581 0.00000 0.00000 0.00000 + C 3.32822 1.38842 10.58613 -0.04221 0.03852 -0.00410 39.58968 -955.98812 438.56285 -0.01382 0.00000 0.00000 0.00000 + C 4.71616 1.35213 10.47707 -0.01025 0.02634 0.00692 359.85576 -81.11249 136.28674 0.02819 0.00000 0.00000 0.00000 + C 5.93476 2.30374 -0.50492 -0.00599 -0.00003 0.00030 218.95356 -258.57698 -3.46398 -0.01788 0.00000 0.00000 0.00000 + C 0.23368 2.26177 -0.66978 0.01532 0.00364 -0.00390 645.53917 -88.87223 -521.57955 -0.00826 0.00000 0.00000 0.00000 + C 6.62990 3.56757 -0.53987 -0.00743 -0.05637 -0.02035 -248.63646 -882.62539 -928.26320 0.01148 0.00000 0.00000 0.00000 + C -0.48784 3.46905 -0.70166 0.02192 0.04273 0.02375 -89.24297 505.95797 -688.80659 0.00097 0.00000 0.00000 0.00000 + C 2.59003 2.68563 10.64390 0.01560 -0.04600 -0.01080 866.23366 39.62441 1059.73751 -0.01973 0.00000 0.00000 0.00000 + C 5.38782 2.58186 10.45843 0.04805 0.02684 0.00794 -750.67528 286.49011 -633.19576 -0.01139 0.00000 0.00000 0.00000 + C 3.30052 3.91161 10.63803 0.02290 -0.04309 -0.02383 -245.68073 -48.43358 -421.56712 0.01057 0.00000 0.00000 0.00000 + C 4.74229 3.83596 10.45423 -0.03466 0.00781 0.01446 -240.84934 370.91027 -150.93057 -0.00751 0.00000 0.00000 0.00000 + C 1.70410 -0.13710 -0.49097 -0.04670 -0.05324 0.00120 242.96617 572.45227 -48.24743 -0.00762 0.00000 0.00000 0.00000 + C 4.49956 -0.14419 -0.48274 0.00282 0.00022 0.01869 245.03372 699.48010 265.81997 -0.00600 0.00000 0.00000 0.00000 + C 2.35550 1.06236 -0.32719 0.03940 0.03502 -0.02593 -199.57598 -776.22114 760.81935 -0.00804 0.00000 0.00000 0.00000 + C 3.82926 1.09845 -0.30187 -0.05267 -0.04095 -0.01393 177.98520 699.72818 710.35166 0.00591 0.00000 0.00000 0.00000 + C 6.84813 0.19442 10.52721 0.00913 -0.01820 -0.02884 507.99970 -555.46830 -1388.49256 -0.01530 0.00000 0.00000 0.00000 + C 1.16884 0.13084 10.47943 0.01275 0.03038 0.02221 123.45929 544.94763 900.82876 -0.00934 0.00000 0.00000 0.00000 + C 7.56954 1.43206 10.56751 0.00141 -0.03095 -0.00411 587.37040 -580.87121 -751.92230 0.01077 0.00000 0.00000 0.00000 + C 0.48344 1.38164 10.55723 -0.01632 -0.00220 -0.00933 599.37866 -10.75226 1037.19434 -0.00574 0.00000 0.00000 0.00000 + C 1.68514 2.32468 -0.56142 -0.04107 -0.06674 0.01777 -889.59579 -518.70481 -210.16001 0.00149 0.00000 0.00000 0.00000 + C 4.48913 2.29020 -0.33786 0.04666 0.04168 -0.01969 -99.58390 -373.29742 389.51530 0.00784 0.00000 0.00000 0.00000 + C 2.38741 3.48037 -0.49948 0.01151 0.08340 0.00472 7.26322 647.38566 -125.87691 0.01546 0.00000 0.00000 0.00000 + C 3.79917 3.54618 -0.44711 -0.00069 -0.02458 0.01071 -457.60533 606.07983 560.26612 -0.00365 0.00000 0.00000 0.00000 + C 6.84797 2.63347 10.53305 -0.01480 0.00412 -0.02316 1197.99932 207.48750 365.66118 0.00012 0.00000 0.00000 0.00000 + C 1.16711 2.61659 10.54892 0.02356 0.00058 0.01227 196.93308 182.03456 72.32823 0.01036 0.00000 0.00000 0.00000 + C 7.57424 3.85182 10.38436 -0.02302 0.01993 0.04042 -303.05822 -113.25855 206.97957 -0.01387 0.00000 0.00000 0.00000 + C 0.47018 3.83494 10.51641 -0.01531 0.00346 -0.01584 73.90355 686.62544 -39.40951 0.01601 0.00000 0.00000 0.00000 +32 +time= 776.000 (fs) Energy= -186.53125 (Hartree) Temperature= 432.321 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.90126 -0.16113 -0.55260 0.02387 0.02065 -0.00126 -896.35672 126.87829 3.31237 0.00512 0.00000 0.00000 0.00000 + C 0.23026 -0.20182 -0.57795 0.02805 0.00057 -0.02402 -713.72765 -901.13710 -476.13670 -0.01084 0.00000 0.00000 0.00000 + C 6.64609 1.06929 -0.64548 -0.02825 -0.00466 0.01021 -527.85193 529.50949 184.35591 0.00020 0.00000 0.00000 0.00000 + C -0.47173 1.01305 -0.72270 0.01664 0.02075 0.02118 -359.18369 -637.33485 -482.13679 0.01215 0.00000 0.00000 0.00000 + C 2.60865 0.18475 10.56706 -0.02791 0.00322 0.00147 736.68013 171.19448 -125.74969 0.01534 0.00000 0.00000 0.00000 + C 5.40721 0.16241 10.41565 0.05185 -0.02612 0.01349 -639.81839 -20.33114 -2.36798 0.00485 0.00000 0.00000 0.00000 + C 3.32687 1.38045 10.59035 -0.03270 0.04804 -0.00376 -134.93277 -796.75744 421.57977 -0.01197 0.00000 0.00000 0.00000 + C 4.71933 1.35241 10.47872 -0.01559 0.02797 0.00649 317.46304 27.76683 164.84776 0.02911 0.00000 0.00000 0.00000 + C 5.93670 2.30115 -0.50494 -0.01114 0.00141 0.00016 194.19491 -258.74758 -2.26245 -0.01260 0.00000 0.00000 0.00000 + C 0.24077 2.26103 -0.67516 0.00210 0.00095 -0.00427 708.88782 -73.84642 -537.72569 -0.00739 0.00000 0.00000 0.00000 + C 6.62711 3.55642 -0.55000 -0.00849 -0.03980 -0.01859 -279.37531 -1115.70007 -1012.42881 0.00742 0.00000 0.00000 0.00000 + C -0.48783 3.47588 -0.70757 0.02000 0.02778 0.02274 1.38985 682.59490 -590.63165 0.00142 0.00000 0.00000 0.00000 + C 2.59934 2.68413 10.65405 0.00499 -0.04806 -0.01372 930.71964 -150.59773 1015.04540 -0.02162 0.00000 0.00000 0.00000 + C 5.38230 2.58584 10.45243 0.05809 0.02476 0.00998 -551.99684 397.44808 -600.39203 -0.01577 0.00000 0.00000 0.00000 + C 3.29901 3.90934 10.63282 0.02639 -0.04077 -0.02177 -150.99309 -226.60034 -520.14065 0.01258 0.00000 0.00000 0.00000 + C 4.73844 3.83999 10.45332 -0.03379 0.00390 0.01370 -384.16484 403.15629 -91.19464 -0.00454 0.00000 0.00000 0.00000 + C 1.70460 -0.13357 -0.49140 -0.05078 -0.06063 0.00053 49.89104 352.30932 -43.33020 -0.00439 0.00000 0.00000 0.00000 + C 4.50212 -0.13719 -0.47931 -0.00578 -0.00435 0.01963 256.70741 700.36959 343.06541 -0.00221 0.00000 0.00000 0.00000 + C 2.35513 1.05604 -0.32066 0.03767 0.04533 -0.02658 -36.66672 -631.46734 653.59284 -0.00718 0.00000 0.00000 0.00000 + C 3.82887 1.10375 -0.29534 -0.05310 -0.04583 -0.01407 -39.76720 530.38075 652.74349 0.00700 0.00000 0.00000 0.00000 + C 6.85358 0.18811 10.51213 -0.00052 -0.01238 -0.02487 545.74635 -630.72706 -1507.77998 -0.01606 0.00000 0.00000 0.00000 + C 1.17060 0.13755 10.48936 0.01626 0.02451 0.02034 176.18581 670.52068 992.62344 -0.00846 0.00000 0.00000 0.00000 + C 7.57547 1.42497 10.55982 -0.00074 -0.02525 -0.00242 593.21393 -708.86205 -768.93908 0.00880 0.00000 0.00000 0.00000 + C 0.48876 1.38144 10.56721 -0.01797 0.00144 -0.01151 531.91656 -19.89342 998.59113 -0.00161 0.00000 0.00000 0.00000 + C 1.67454 2.31673 -0.56279 -0.02224 -0.05114 0.01958 -1059.38839 -794.68572 -136.72081 -0.00108 0.00000 0.00000 0.00000 + C 4.49006 2.28819 -0.33478 0.04396 0.05027 -0.01929 93.34521 -200.97979 308.07205 0.00545 0.00000 0.00000 0.00000 + C 2.38796 3.49029 -0.50055 0.00209 0.06496 0.00487 54.85094 992.17941 -106.41087 0.01246 0.00000 0.00000 0.00000 + C 3.79457 3.55123 -0.44107 0.00551 -0.02617 0.00962 -460.47056 504.43570 604.52382 -0.00555 0.00000 0.00000 0.00000 + C 6.85933 2.63572 10.53575 -0.02775 -0.00401 -0.02485 1136.81149 224.47260 269.86429 -0.00325 0.00000 0.00000 0.00000 + C 1.17005 2.61843 10.55015 0.02475 0.00415 0.01426 294.33721 184.40666 123.02163 0.00677 0.00000 0.00000 0.00000 + C 7.57026 3.85152 10.38810 -0.01286 0.02022 0.03739 -398.25985 -30.86712 374.05089 -0.00629 0.00000 0.00000 0.00000 + C 0.47028 3.84195 10.51536 -0.01259 -0.00155 -0.01440 10.61260 700.91208 -104.94218 0.01213 0.00000 0.00000 0.00000 +32 +time= 777.000 (fs) Energy= -186.53399 (Hartree) Temperature= 450.631 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.89328 -0.15901 -0.55262 0.03498 0.01407 -0.00211 -797.66361 212.22479 -1.91318 0.00283 0.00000 0.00000 0.00000 + C 0.22428 -0.21081 -0.58371 0.03180 0.01336 -0.02277 -597.77111 -898.80826 -575.48442 -0.00757 0.00000 0.00000 0.00000 + C 6.63964 1.07439 -0.64321 -0.02067 -0.01526 0.00868 -644.65135 510.21708 226.52257 0.00189 0.00000 0.00000 0.00000 + C -0.47463 1.00753 -0.72664 0.01585 0.02594 0.02146 -290.39043 -551.58221 -394.60500 0.00726 0.00000 0.00000 0.00000 + C 2.61486 0.18659 10.56586 -0.03573 -0.00418 0.00275 621.27317 184.47799 -119.70420 0.01502 0.00000 0.00000 0.00000 + C 5.40295 0.16113 10.41619 0.05840 -0.02281 0.01143 -425.43537 -128.33190 53.35951 0.00348 0.00000 0.00000 0.00000 + C 3.32417 1.37447 10.59441 -0.02167 0.05530 -0.00343 -270.15546 -598.17764 405.98573 -0.00907 0.00000 0.00000 0.00000 + C 4.72186 1.35385 10.48063 -0.01871 0.02805 0.00593 253.01504 143.40437 191.65556 0.02822 0.00000 0.00000 0.00000 + C 5.93818 2.29862 -0.50496 -0.01626 0.00283 -0.00002 148.15192 -252.94786 -1.62033 -0.00608 0.00000 0.00000 0.00000 + C 0.24794 2.26033 -0.68072 -0.01199 -0.00157 -0.00442 717.56087 -69.93434 -555.39654 -0.00581 0.00000 0.00000 0.00000 + C 6.62396 3.54361 -0.56089 -0.00778 -0.02108 -0.01657 -314.46236 -1280.28477 -1089.30903 0.00278 0.00000 0.00000 0.00000 + C -0.48699 3.48385 -0.71253 0.01631 0.01083 0.02112 84.06794 797.44296 -496.63075 0.00161 0.00000 0.00000 0.00000 + C 2.60885 2.68063 10.66364 -0.00545 -0.04791 -0.01643 951.32871 -349.30883 958.28149 -0.02245 0.00000 0.00000 0.00000 + C 5.37918 2.59084 10.44684 0.06413 0.02145 0.01187 -311.84092 499.81390 -559.16288 -0.01924 0.00000 0.00000 0.00000 + C 3.29859 3.90539 10.62672 0.02740 -0.03616 -0.01942 -41.87013 -395.17665 -610.18113 0.01381 0.00000 0.00000 0.00000 + C 4.73321 3.84418 10.45298 -0.03014 -0.00027 0.01259 -523.86095 419.26197 -34.57023 -0.00116 0.00000 0.00000 0.00000 + C 1.70300 -0.13256 -0.49182 -0.05126 -0.06265 0.00018 -160.08294 101.59954 -41.19174 -0.00141 0.00000 0.00000 0.00000 + C 4.50445 -0.13036 -0.47507 -0.01430 -0.00914 0.02035 232.80935 682.34986 424.17040 0.00199 0.00000 0.00000 0.00000 + C 2.35632 1.05160 -0.31522 0.03251 0.05067 -0.02729 119.06551 -444.07673 543.65874 -0.00645 0.00000 0.00000 0.00000 + C 3.82627 1.10716 -0.28940 -0.04962 -0.04587 -0.01422 -259.32929 340.88830 594.51615 0.00751 0.00000 0.00000 0.00000 + C 6.85902 0.18129 10.49602 -0.00956 -0.00580 -0.02031 543.57989 -681.92320 -1610.62389 -0.01568 0.00000 0.00000 0.00000 + C 1.17304 0.14526 10.50013 0.01837 0.01694 0.01807 243.43091 771.82155 1076.69700 -0.00691 0.00000 0.00000 0.00000 + C 7.58138 1.41684 10.55203 -0.00338 -0.01817 -0.00102 590.15767 -813.26878 -778.97820 0.00595 0.00000 0.00000 0.00000 + C 0.49334 1.38130 10.57672 -0.01890 0.00576 -0.01328 457.61257 -13.95869 950.94825 0.00258 0.00000 0.00000 0.00000 + C 1.66303 2.30667 -0.56335 -0.00123 -0.03306 0.02109 -1151.34963 -1006.13797 -55.79067 -0.00312 0.00000 0.00000 0.00000 + C 4.49281 2.28826 -0.33250 0.03766 0.05354 -0.01844 275.10440 6.84605 228.26547 0.00229 0.00000 0.00000 0.00000 + C 2.38860 3.50290 -0.50141 -0.00783 0.04313 0.00503 63.48153 1260.72655 -86.31294 0.00911 0.00000 0.00000 0.00000 + C 3.79019 3.55519 -0.43462 0.01190 -0.02569 0.00828 -437.67379 396.22648 644.26927 -0.00683 0.00000 0.00000 0.00000 + C 6.86956 2.63780 10.53742 -0.03802 -0.01236 -0.02597 1022.07862 207.86646 167.09755 -0.00652 0.00000 0.00000 0.00000 + C 1.17402 2.62045 10.55197 0.02394 0.00722 0.01589 396.67819 201.52908 181.96167 0.00286 0.00000 0.00000 0.00000 + C 7.56574 3.85204 10.39338 -0.00188 0.01887 0.03363 -451.42386 52.72307 528.61606 0.00167 0.00000 0.00000 0.00000 + C 0.46987 3.84889 10.51371 -0.00883 -0.00584 -0.01242 -41.43510 694.49783 -164.53027 0.00743 0.00000 0.00000 0.00000 +32 +time= 778.000 (fs) Energy= -186.53621 (Hartree) Temperature= 467.370 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.88675 -0.15631 -0.55273 0.04351 0.00701 -0.00289 -653.03414 270.38966 -10.68803 0.00052 0.00000 0.00000 0.00000 + C 0.21962 -0.21924 -0.59040 0.03455 0.02660 -0.02094 -466.31231 -843.59217 -669.66655 -0.00352 0.00000 0.00000 0.00000 + C 6.63234 1.07886 -0.64059 -0.01105 -0.02537 0.00694 -730.11414 447.12522 262.37599 0.00311 0.00000 0.00000 0.00000 + C -0.47688 1.00309 -0.72970 0.01363 0.03003 0.02143 -224.84780 -444.35380 -305.90170 0.00165 0.00000 0.00000 0.00000 + C 2.61960 0.18826 10.56478 -0.04080 -0.01191 0.00402 473.51735 167.17480 -108.35207 0.01385 0.00000 0.00000 0.00000 + C 5.40111 0.15890 10.41719 0.06040 -0.01706 0.00927 -183.99616 -222.66030 100.60327 0.00169 0.00000 0.00000 0.00000 + C 3.32057 1.37077 10.59833 -0.01028 0.05933 -0.00313 -359.74834 -369.57073 391.77213 -0.00532 0.00000 0.00000 0.00000 + C 4.72362 1.35644 10.48280 -0.01917 0.02654 0.00518 175.66022 259.36312 216.13362 0.02574 0.00000 0.00000 0.00000 + C 5.93899 2.29621 -0.50497 -0.02104 0.00408 -0.00022 80.91723 -241.28516 -1.74744 0.00126 0.00000 0.00000 0.00000 + C 0.25462 2.25957 -0.68645 -0.02615 -0.00381 -0.00428 667.98792 -76.43203 -573.69916 -0.00388 0.00000 0.00000 0.00000 + C 6.62050 3.52994 -0.57247 -0.00521 -0.00146 -0.01442 -346.62450 -1367.44913 -1157.86323 -0.00208 0.00000 0.00000 0.00000 + C -0.48547 3.49227 -0.71663 0.01091 -0.00713 0.01897 151.49162 842.21304 -409.32068 0.00164 0.00000 0.00000 0.00000 + C 2.61814 2.67516 10.67254 -0.01514 -0.04528 -0.01885 928.79304 -547.39605 890.33936 -0.02221 0.00000 0.00000 0.00000 + C 5.37872 2.59672 10.44174 0.06633 0.01707 0.01355 -46.68415 588.50012 -510.12858 -0.02175 0.00000 0.00000 0.00000 + C 3.29931 3.89994 10.61982 0.02574 -0.02977 -0.01678 71.41002 -544.72007 -690.50368 0.01429 0.00000 0.00000 0.00000 + C 4.72672 3.84836 10.45315 -0.02351 -0.00439 0.01113 -648.47754 418.11349 17.46453 0.00255 0.00000 0.00000 0.00000 + C 1.69928 -0.13413 -0.49222 -0.04831 -0.05883 0.00027 -372.03276 -157.43318 -40.46151 0.00098 0.00000 0.00000 0.00000 + C 4.50619 -0.12392 -0.46999 -0.02182 -0.01400 0.02074 173.69420 644.52959 508.27211 0.00636 0.00000 0.00000 0.00000 + C 2.35886 1.04925 -0.31091 0.02409 0.05069 -0.02807 253.45901 -234.58061 430.79926 -0.00608 0.00000 0.00000 0.00000 + C 3.82163 1.10867 -0.28404 -0.04240 -0.04121 -0.01441 -464.50277 151.21623 535.68881 0.00743 0.00000 0.00000 0.00000 + C 6.86406 0.17423 10.47908 -0.01760 0.00125 -0.01533 504.04753 -705.92948 -1694.64099 -0.01426 0.00000 0.00000 0.00000 + C 1.17623 0.15368 10.51164 0.01891 0.00816 0.01532 319.38424 841.83735 1151.36765 -0.00469 0.00000 0.00000 0.00000 + C 7.58714 1.40795 10.54420 -0.00635 -0.01019 0.00013 576.15679 -888.43181 -783.22001 0.00257 0.00000 0.00000 0.00000 + C 0.49713 1.38140 10.58568 -0.01904 0.01051 -0.01466 379.47311 9.85580 896.01004 0.00656 0.00000 0.00000 0.00000 + C 1.65146 2.29524 -0.56303 0.01993 -0.01469 0.02213 -1156.43951 -1142.83361 31.39130 -0.00427 0.00000 0.00000 0.00000 + C 4.49712 2.29054 -0.33098 0.02801 0.05155 -0.01712 430.81760 228.19664 151.97802 -0.00147 0.00000 0.00000 0.00000 + C 2.38891 3.51729 -0.50206 -0.01649 0.02003 0.00531 31.10305 1439.01721 -65.53681 0.00599 0.00000 0.00000 0.00000 + C 3.78631 3.55809 -0.42784 0.01790 -0.02345 0.00672 -388.46375 289.99763 678.45887 -0.00763 0.00000 0.00000 0.00000 + C 6.87820 2.63936 10.53801 -0.04552 -0.02008 -0.02660 864.86341 156.74703 59.67922 -0.00962 0.00000 0.00000 0.00000 + C 1.17898 2.62276 10.55445 0.02123 0.00956 0.01709 495.65261 231.35095 247.64811 -0.00114 0.00000 0.00000 0.00000 + C 7.56115 3.85335 10.40006 0.00911 0.01562 0.02935 -459.20218 130.72546 667.64350 0.00951 0.00000 0.00000 0.00000 + C 0.46909 3.85560 10.51155 -0.00425 -0.00930 -0.00987 -77.94892 670.31478 -215.89533 0.00222 0.00000 0.00000 0.00000 +32 +time= 779.000 (fs) Energy= -186.53749 (Hartree) Temperature= 479.132 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.88202 -0.15331 -0.55295 0.04866 -0.00005 -0.00352 -473.14678 299.34796 -22.64270 -0.00176 0.00000 0.00000 0.00000 + C 0.21638 -0.22658 -0.59797 0.03608 0.03919 -0.01866 -323.46900 -733.61365 -756.25356 0.00084 0.00000 0.00000 0.00000 + C 6.62459 1.08228 -0.63768 -0.00038 -0.03427 0.00514 -775.82897 342.20457 291.08565 0.00384 0.00000 0.00000 0.00000 + C -0.47857 0.99989 -0.73188 0.01040 0.03294 0.02104 -168.51453 -320.18797 -217.29487 -0.00413 0.00000 0.00000 0.00000 + C 2.62265 0.18944 10.56386 -0.04270 -0.01888 0.00536 304.79740 117.93455 -91.71567 0.01179 0.00000 0.00000 0.00000 + C 5.40177 0.15597 10.41858 0.05795 -0.00948 0.00706 65.72252 -293.19193 138.93280 -0.00047 0.00000 0.00000 0.00000 + C 3.31655 1.36953 10.60212 0.00056 0.05933 -0.00291 -402.24717 -124.26747 378.83708 -0.00104 0.00000 0.00000 0.00000 + C 4.72459 1.36013 10.48517 -0.01699 0.02361 0.00419 96.37155 369.08872 237.56609 0.02202 0.00000 0.00000 0.00000 + C 5.93893 2.29396 -0.50500 -0.02499 0.00501 -0.00045 -6.09364 -224.44953 -2.64744 0.00893 0.00000 0.00000 0.00000 + C 0.26022 2.25864 -0.69237 -0.03917 -0.00558 -0.00384 559.87382 -92.21658 -591.37686 -0.00192 0.00000 0.00000 0.00000 + C 6.61682 3.51620 -0.58464 -0.00099 0.01788 -0.01211 -368.18469 -1373.50801 -1217.49135 -0.00678 0.00000 0.00000 0.00000 + C -0.48351 3.50040 -0.71994 0.00436 -0.02481 0.01640 196.58655 812.72570 -330.87134 0.00156 0.00000 0.00000 0.00000 + C 2.62680 2.66781 10.68066 -0.02366 -0.03990 -0.02093 866.17792 -734.62689 812.40375 -0.02092 0.00000 0.00000 0.00000 + C 5.38099 2.60331 10.43719 0.06487 0.01178 0.01499 227.55198 659.04530 -454.12138 -0.02328 0.00000 0.00000 0.00000 + C 3.30108 3.89326 10.61222 0.02137 -0.02229 -0.01383 177.80694 -667.83093 -759.86268 0.01410 0.00000 0.00000 0.00000 + C 4.71926 3.85236 10.45379 -0.01394 -0.00811 0.00934 -745.70739 399.93249 63.47054 0.00642 0.00000 0.00000 0.00000 + C 1.69356 -0.13814 -0.49261 -0.04256 -0.04960 0.00076 -571.80140 -400.66332 -39.36188 0.00271 0.00000 0.00000 0.00000 + C 4.50702 -0.11805 -0.46405 -0.02741 -0.01872 0.02077 83.44950 586.64160 594.01544 0.01055 0.00000 0.00000 0.00000 + C 2.36239 1.04900 -0.30776 0.01303 0.04588 -0.02885 353.05920 -25.02094 314.74486 -0.00605 0.00000 0.00000 0.00000 + C 3.81523 1.10848 -0.27928 -0.03211 -0.03272 -0.01458 -639.80424 -19.16917 476.13119 0.00689 0.00000 0.00000 0.00000 + C 6.86837 0.16722 10.46150 -0.02419 0.00845 -0.01004 431.25673 -700.77096 -1758.02373 -0.01198 0.00000 0.00000 0.00000 + C 1.18021 0.16244 10.52379 0.01777 -0.00116 0.01220 397.56591 875.57062 1214.69994 -0.00186 0.00000 0.00000 0.00000 + C 7.59264 1.39865 10.53637 -0.00958 -0.00173 0.00100 549.87791 -930.56259 -782.68604 -0.00100 0.00000 0.00000 0.00000 + C 0.50014 1.38193 10.59404 -0.01841 0.01524 -0.01565 300.73321 53.30495 835.41705 0.01004 0.00000 0.00000 0.00000 + C 1.64072 2.28321 -0.56180 0.03926 0.00247 0.02256 -1074.06096 -1203.60158 122.87150 -0.00456 0.00000 0.00000 0.00000 + C 4.50259 2.29495 -0.33017 0.01575 0.04513 -0.01538 546.62182 441.31672 81.19658 -0.00552 0.00000 0.00000 0.00000 + C 2.38854 3.53251 -0.50250 -0.02276 -0.00289 0.00577 -37.10699 1521.80898 -43.56367 0.00349 0.00000 0.00000 0.00000 + C 3.78316 3.56002 -0.42078 0.02289 -0.01985 0.00500 -314.48139 193.04465 706.24370 -0.00810 0.00000 0.00000 0.00000 + C 6.88497 2.64010 10.53751 -0.05011 -0.02630 -0.02678 676.66048 73.72042 -50.30449 -0.01240 0.00000 0.00000 0.00000 + C 1.18481 2.62547 10.55763 0.01679 0.01089 0.01782 583.41922 270.85194 318.30165 -0.00500 0.00000 0.00000 0.00000 + C 7.55694 3.85530 10.40795 0.01935 0.01042 0.02470 -421.53329 195.27471 788.99089 0.01668 0.00000 0.00000 0.00000 + C 0.46814 3.86191 10.50899 0.00089 -0.01180 -0.00681 -95.55222 631.86764 -256.69104 -0.00311 0.00000 0.00000 0.00000 +32 +time= 780.000 (fs) Energy= -186.53765 (Hartree) Temperature= 483.878 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.87930 -0.15032 -0.55332 0.04996 -0.00683 -0.00394 -271.94704 299.10964 -37.15659 -0.00391 0.00000 0.00000 0.00000 + C 0.21464 -0.23230 -0.60630 0.03603 0.04984 -0.01610 -174.28824 -571.58452 -833.38282 0.00500 0.00000 0.00000 0.00000 + C 6.61681 1.08429 -0.63455 0.01028 -0.04108 0.00334 -777.42291 200.49030 312.38167 0.00419 0.00000 0.00000 0.00000 + C -0.47982 0.99805 -0.73318 0.00667 0.03450 0.02022 -125.51622 -183.99937 -130.28711 -0.00950 0.00000 0.00000 0.00000 + C 2.62393 0.18984 10.56316 -0.04112 -0.02400 0.00664 128.26139 39.88065 -69.53799 0.00891 0.00000 0.00000 0.00000 + C 5.40482 0.15265 10.42026 0.05151 -0.00085 0.00482 305.31217 -332.39961 168.16121 -0.00288 0.00000 0.00000 0.00000 + C 3.31255 1.37074 10.60578 0.01008 0.05464 -0.00282 -399.94981 121.01837 366.84880 0.00342 0.00000 0.00000 0.00000 + C 4.72485 1.36480 10.48772 -0.01247 0.01967 0.00302 26.14296 466.69513 254.90322 0.01742 0.00000 0.00000 0.00000 + C 5.93784 2.29192 -0.50504 -0.02759 0.00551 -0.00078 -109.41248 -203.74646 -4.47071 0.01631 0.00000 0.00000 0.00000 + C 0.26420 2.25749 -0.69844 -0.04964 -0.00673 -0.00305 397.91699 -115.29367 -607.24245 -0.00016 0.00000 0.00000 0.00000 + C 6.61309 3.50321 -0.59732 0.00426 0.03577 -0.00965 -372.27329 -1299.58525 -1267.51369 -0.01098 0.00000 0.00000 0.00000 + C -0.48136 3.50750 -0.72257 -0.00261 -0.04068 0.01352 214.59663 710.13250 -263.04514 0.00140 0.00000 0.00000 0.00000 + C 2.63449 2.65882 10.68792 -0.03070 -0.03165 -0.02264 768.35813 -899.60558 725.90191 -0.01860 0.00000 0.00000 0.00000 + C 5.38595 2.61039 10.43327 0.06007 0.00584 0.01627 495.75942 707.72072 -392.09641 -0.02381 0.00000 0.00000 0.00000 + C 3.30375 3.88566 10.60405 0.01457 -0.01441 -0.01060 266.14293 -760.01452 -817.02341 0.01333 0.00000 0.00000 0.00000 + C 4.71123 3.85602 10.45481 -0.00169 -0.01122 0.00728 -803.36425 366.38573 102.11011 0.01030 0.00000 0.00000 0.00000 + C 1.68608 -0.14420 -0.49298 -0.03479 -0.03610 0.00146 -747.78908 -605.73935 -36.19469 0.00389 0.00000 0.00000 0.00000 + C 4.50673 -0.11296 -0.45725 -0.03035 -0.02303 0.02033 -29.89179 509.24534 679.91292 0.01420 0.00000 0.00000 0.00000 + C 2.36646 1.05065 -0.30581 0.00039 0.03740 -0.02948 406.94611 164.66156 195.49107 -0.00614 0.00000 0.00000 0.00000 + C 3.80750 1.10694 -0.27512 -0.01972 -0.02194 -0.01472 -772.56412 -154.47605 415.88965 0.00607 0.00000 0.00000 0.00000 + C 6.87169 0.16056 10.44350 -0.02891 0.01524 -0.00447 331.22241 -665.85036 -1799.48421 -0.00907 0.00000 0.00000 0.00000 + C 1.18492 0.17115 10.53644 0.01494 -0.01033 0.00874 471.02211 870.77941 1265.16905 0.00148 0.00000 0.00000 0.00000 + C 7.59774 1.38927 10.52858 -0.01290 0.00670 0.00161 510.27479 -937.73879 -778.53694 -0.00442 0.00000 0.00000 0.00000 + C 0.50239 1.38310 10.60174 -0.01703 0.01943 -0.01628 224.59926 116.29963 770.76156 0.01277 0.00000 0.00000 0.00000 + C 1.63161 2.27127 -0.55964 0.05486 0.01777 0.02227 -911.73533 -1193.39053 216.17593 -0.00427 0.00000 0.00000 0.00000 + C 4.50871 2.30123 -0.32999 0.00198 0.03555 -0.01333 611.75719 627.89164 17.63592 -0.00943 0.00000 0.00000 0.00000 + C 2.38722 3.54760 -0.50270 -0.02587 -0.02476 0.00645 -131.19840 1509.85463 -19.66005 0.00167 0.00000 0.00000 0.00000 + C 3.78096 3.56113 -0.41351 0.02619 -0.01521 0.00321 -219.85877 110.97936 726.93606 -0.00833 0.00000 0.00000 0.00000 + C 6.88966 2.63975 10.53590 -0.05165 -0.03033 -0.02654 469.45614 -35.02057 -160.98176 -0.01471 0.00000 0.00000 0.00000 + C 1.19134 2.62863 10.56155 0.01088 0.01116 0.01806 652.81886 315.88160 391.99411 -0.00853 0.00000 0.00000 0.00000 + C 7.55352 3.85769 10.41686 0.02811 0.00357 0.01988 -341.51471 238.35259 891.14346 0.02263 0.00000 0.00000 0.00000 + C 0.46722 3.86774 10.50614 0.00627 -0.01343 -0.00326 -91.86106 583.06583 -284.80266 -0.00824 0.00000 0.00000 0.00000 +32 +time= 781.000 (fs) Energy= -186.53683 (Hartree) Temperature= 481.475 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.87865 -0.14761 -0.55386 0.04731 -0.01315 -0.00408 -65.38167 270.88208 -53.36115 -0.00580 0.00000 0.00000 0.00000 + C 0.21439 -0.23595 -0.61530 0.03379 0.05723 -0.01345 -25.30729 -365.51211 -899.87233 0.00847 0.00000 0.00000 0.00000 + C 6.60946 1.08459 -0.63129 0.02000 -0.04500 0.00167 -734.90993 30.63010 326.25597 0.00430 0.00000 0.00000 0.00000 + C -0.48080 0.99763 -0.73364 0.00293 0.03467 0.01901 -97.93786 -41.37715 -46.63239 -0.01387 0.00000 0.00000 0.00000 + C 2.62351 0.18925 10.56274 -0.03616 -0.02662 0.00787 -41.76775 -59.35475 -42.00581 0.00538 0.00000 0.00000 0.00000 + C 5.41000 0.14929 10.42215 0.04170 0.00790 0.00263 518.26622 -335.91832 188.15869 -0.00534 0.00000 0.00000 0.00000 + C 3.30897 1.37421 10.60934 0.01795 0.04510 -0.00295 -358.27391 346.94460 355.25245 0.00766 0.00000 0.00000 0.00000 + C 4.72459 1.37028 10.49039 -0.00614 0.01516 0.00169 -25.40388 548.02510 267.44546 0.01234 0.00000 0.00000 0.00000 + C 5.93560 2.29011 -0.50512 -0.02825 0.00556 -0.00129 -223.50307 -180.95832 -7.63354 0.02274 0.00000 0.00000 0.00000 + C 0.26613 2.25606 -0.70464 -0.05614 -0.00717 -0.00174 192.67088 -143.10598 -619.78507 0.00119 0.00000 0.00000 0.00000 + C 6.60955 3.49169 -0.61039 0.00979 0.05099 -0.00701 -354.64692 -1151.70701 -1307.34616 -0.01438 0.00000 0.00000 0.00000 + C -0.47932 3.51292 -0.72464 -0.00897 -0.05316 0.01052 203.80370 541.92891 -207.08244 0.00110 0.00000 0.00000 0.00000 + C 2.64090 2.64851 10.69425 -0.03615 -0.02059 -0.02394 641.41561 -1030.48588 632.38122 -0.01534 0.00000 0.00000 0.00000 + C 5.39339 2.61771 10.43003 0.05226 -0.00039 0.01724 744.13413 731.87982 -324.77665 -0.02334 0.00000 0.00000 0.00000 + C 3.30701 3.87747 10.59544 0.00586 -0.00677 -0.00709 326.37951 -819.59074 -860.76249 0.01208 0.00000 0.00000 0.00000 + C 4.70313 3.85922 10.45613 0.01262 -0.01339 0.00507 -810.36742 319.99527 132.26069 0.01393 0.00000 0.00000 0.00000 + C 1.67717 -0.15175 -0.49328 -0.02587 -0.01992 0.00219 -891.62974 -755.00279 -30.07856 0.00479 0.00000 0.00000 0.00000 + C 4.50517 -0.10882 -0.44961 -0.03023 -0.02667 0.01940 -155.36296 414.02342 764.04840 0.01692 0.00000 0.00000 0.00000 + C 2.37054 1.05384 -0.30507 -0.01261 0.02666 -0.02975 408.54820 319.30549 73.68780 -0.00603 0.00000 0.00000 0.00000 + C 3.79896 1.10448 -0.27157 -0.00633 -0.01034 -0.01476 -854.11517 -245.18644 355.10339 0.00509 0.00000 0.00000 0.00000 + C 6.87380 0.15453 10.42532 -0.03128 0.02100 0.00123 211.69429 -602.85380 -1817.90629 -0.00580 0.00000 0.00000 0.00000 + C 1.19025 0.17943 10.54945 0.01044 -0.01854 0.00505 532.79142 828.07683 1301.37443 0.00517 0.00000 0.00000 0.00000 + C 7.60231 1.38017 10.52087 -0.01618 0.01469 0.00195 456.95134 -910.04634 -771.82632 -0.00744 0.00000 0.00000 0.00000 + C 0.50393 1.38506 10.60878 -0.01498 0.02262 -0.01666 154.18435 196.63024 703.50840 0.01451 0.00000 0.00000 0.00000 + C 1.62476 2.26007 -0.55656 0.06518 0.03108 0.02111 -684.90458 -1119.90832 308.33906 -0.00380 0.00000 0.00000 0.00000 + C 4.51490 2.30898 -0.33036 -0.01211 0.02417 -0.01106 619.94185 774.86878 -37.39768 -0.01277 0.00000 0.00000 0.00000 + C 2.38484 3.56168 -0.50263 -0.02574 -0.04496 0.00732 -238.17517 1407.48538 7.08827 0.00041 0.00000 0.00000 0.00000 + C 3.77985 3.56161 -0.40611 0.02729 -0.00995 0.00141 -111.59010 48.07708 740.28013 -0.00833 0.00000 0.00000 0.00000 + C 6.89222 2.63815 10.53319 -0.05002 -0.03175 -0.02589 255.90875 -160.40621 -270.65827 -0.01636 0.00000 0.00000 0.00000 + C 1.19832 2.63225 10.56622 0.00383 0.01034 0.01781 697.79914 362.01889 466.72814 -0.01153 0.00000 0.00000 0.00000 + C 7.55127 3.86022 10.42659 0.03473 -0.00435 0.01499 -225.28742 253.12057 973.40653 0.02691 0.00000 0.00000 0.00000 + C 0.46656 3.87302 10.50316 0.01152 -0.01430 0.00068 -65.92455 527.52161 -298.19389 -0.01283 0.00000 0.00000 0.00000 +32 +time= 782.000 (fs) Energy= -186.53534 (Hartree) Temperature= 473.517 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.87995 -0.14545 -0.55456 0.04112 -0.01894 -0.00390 130.21961 216.48360 -70.11298 -0.00728 0.00000 0.00000 0.00000 + C 0.21553 -0.23724 -0.62485 0.02893 0.06028 -0.01083 114.39679 -128.90761 -955.38713 0.01084 0.00000 0.00000 0.00000 + C 6.60294 1.08304 -0.62796 0.02800 -0.04544 0.00023 -652.22829 -155.44551 333.26780 0.00432 0.00000 0.00000 0.00000 + C -0.48166 0.99865 -0.73332 -0.00051 0.03340 0.01741 -85.83198 101.93384 32.06350 -0.01677 0.00000 0.00000 0.00000 + C 2.62160 0.18755 10.56265 -0.02823 -0.02656 0.00901 -191.29609 -169.42793 -9.34841 0.00151 0.00000 0.00000 0.00000 + C 5.41691 0.14626 10.42414 0.02927 0.01599 0.00054 690.65798 -303.27454 199.15820 -0.00760 0.00000 0.00000 0.00000 + C 3.30613 1.37954 10.61277 0.02408 0.03108 -0.00328 -284.05430 533.38805 343.15976 0.01133 0.00000 0.00000 0.00000 + C 4.72408 1.37638 10.49314 0.00123 0.01054 0.00028 -50.80970 610.69977 274.54290 0.00710 0.00000 0.00000 0.00000 + C 5.93220 2.28853 -0.50525 -0.02656 0.00522 -0.00204 -340.30635 -157.99238 -12.87439 0.02763 0.00000 0.00000 0.00000 + C 0.26573 2.25433 -0.71090 -0.05764 -0.00681 0.00017 -39.44326 -172.76510 -626.87470 0.00205 0.00000 0.00000 0.00000 + C 6.60640 3.48228 -0.62375 0.01474 0.06248 -0.00410 -314.19533 -940.89391 -1336.20399 -0.01685 0.00000 0.00000 0.00000 + C -0.47766 3.51614 -0.72627 -0.01380 -0.06080 0.00758 166.69142 322.12268 -163.49703 0.00062 0.00000 0.00000 0.00000 + C 2.64582 2.63736 10.69958 -0.03998 -0.00709 -0.02487 491.95969 -1115.63680 533.51160 -0.01121 0.00000 0.00000 0.00000 + C 5.40299 2.62501 10.42749 0.04178 -0.00662 0.01792 960.17927 730.26787 -253.39658 -0.02184 0.00000 0.00000 0.00000 + C 3.31052 3.86899 10.58654 -0.00384 0.00011 -0.00345 350.59832 -847.60850 -889.96341 0.01037 0.00000 0.00000 0.00000 + C 4.69554 3.86187 10.45766 0.02799 -0.01456 0.00280 -758.20870 264.60026 153.31741 0.01699 0.00000 0.00000 0.00000 + C 1.66718 -0.16012 -0.49349 -0.01643 -0.00285 0.00279 -998.58334 -837.39676 -20.92121 0.00568 0.00000 0.00000 0.00000 + C 4.50237 -0.10578 -0.44117 -0.02706 -0.02933 0.01790 -280.35125 303.75139 844.35631 0.01849 0.00000 0.00000 0.00000 + C 2.37411 1.05814 -0.30556 -0.02466 0.01491 -0.02949 356.41384 429.52961 -49.21737 -0.00543 0.00000 0.00000 0.00000 + C 3.79016 1.10161 -0.26863 0.00691 0.00064 -0.01465 -880.29583 -287.97014 294.19416 0.00395 0.00000 0.00000 0.00000 + C 6.87463 0.14937 10.40720 -0.03089 0.02509 0.00691 82.37503 -516.06126 -1812.72364 -0.00241 0.00000 0.00000 0.00000 + C 1.19601 0.18694 10.56268 0.00447 -0.02516 0.00128 575.95233 751.42225 1322.38247 0.00899 0.00000 0.00000 0.00000 + C 7.60621 1.37168 10.51323 -0.01923 0.02191 0.00206 390.05711 -849.31241 -763.65117 -0.00989 0.00000 0.00000 0.00000 + C 0.50485 1.38796 10.61513 -0.01240 0.02435 -0.01675 92.25246 290.12985 634.74317 0.01512 0.00000 0.00000 0.00000 + C 1.62060 2.25016 -0.55260 0.06919 0.04253 0.01896 -415.41393 -991.41318 395.71933 -0.00352 0.00000 0.00000 0.00000 + C 4.52060 2.31773 -0.33119 -0.02536 0.01209 -0.00872 569.88102 874.76496 -83.02643 -0.01511 0.00000 0.00000 0.00000 + C 2.38140 3.57389 -0.50225 -0.02265 -0.06290 0.00841 -344.58408 1221.59822 37.46325 -0.00053 0.00000 0.00000 0.00000 + C 3.77986 3.56168 -0.39864 0.02585 -0.00443 -0.00032 1.22555 6.90620 746.23294 -0.00809 0.00000 0.00000 0.00000 + C 6.89272 2.63523 10.52942 -0.04525 -0.03051 -0.02472 49.10216 -291.71276 -377.58308 -0.01720 0.00000 0.00000 0.00000 + C 1.20545 2.63630 10.57163 -0.00391 0.00851 0.01715 713.63804 404.73375 540.47113 -0.01386 0.00000 0.00000 0.00000 + C 7.55045 3.86257 10.43695 0.03866 -0.01243 0.01001 -81.69694 235.11839 1035.47443 0.02922 0.00000 0.00000 0.00000 + C 0.46637 3.87770 10.50020 0.01628 -0.01461 0.00489 -18.30125 468.36812 -295.27684 -0.01662 0.00000 0.00000 0.00000 +32 +time= 783.000 (fs) Energy= -186.53355 (Hartree) Temperature= 462.450 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.88295 -0.14407 -0.55542 0.03214 -0.02410 -0.00339 300.21606 138.16605 -86.13081 -0.00818 0.00000 0.00000 0.00000 + C 0.21787 -0.23604 -0.63485 0.02124 0.05847 -0.00833 234.01405 120.28953 -1000.07210 0.01192 0.00000 0.00000 0.00000 + C 6.59758 1.07961 -0.62462 0.03376 -0.04212 -0.00099 -536.47237 -343.34693 334.31324 0.00438 0.00000 0.00000 0.00000 + C -0.48254 1.00105 -0.73228 -0.00341 0.03065 0.01544 -87.94658 240.01074 104.14036 -0.01797 0.00000 0.00000 0.00000 + C 2.61852 0.18476 10.56293 -0.01800 -0.02412 0.01001 -308.00786 -279.24655 28.02747 -0.00234 0.00000 0.00000 0.00000 + C 5.42503 0.14389 10.42615 0.01518 0.02285 -0.00138 811.67724 -237.17038 201.49948 -0.00937 0.00000 0.00000 0.00000 + C 3.30428 1.38616 10.61606 0.02862 0.01373 -0.00381 -184.52709 661.89019 329.68645 0.01418 0.00000 0.00000 0.00000 + C 4.72363 1.38293 10.49590 0.00888 0.00611 -0.00112 -45.72638 654.27798 275.79402 0.00194 0.00000 0.00000 0.00000 + C 5.92770 2.28717 -0.50546 -0.02241 0.00469 -0.00310 -450.13047 -136.43929 -21.18448 0.03057 0.00000 0.00000 0.00000 + C 0.26296 2.25232 -0.71717 -0.05391 -0.00564 0.00268 -277.77895 -200.91530 -626.08345 0.00245 0.00000 0.00000 0.00000 + C 6.60387 3.47546 -0.63728 0.01836 0.06943 -0.00087 -253.27443 -682.57394 -1353.03135 -0.01837 0.00000 0.00000 0.00000 + C -0.47656 3.51685 -0.72759 -0.01652 -0.06281 0.00475 109.60672 70.70968 -132.05417 -0.00008 0.00000 0.00000 0.00000 + C 2.64909 2.62591 10.70389 -0.04226 0.00807 -0.02539 326.65326 -1144.95758 430.80552 -0.00636 0.00000 0.00000 0.00000 + C 5.41432 2.63204 10.42570 0.02914 -0.01252 0.01824 1132.92294 702.89701 -179.21602 -0.01935 0.00000 0.00000 0.00000 + C 3.31386 3.86052 10.57750 -0.01341 0.00600 0.00022 334.71669 -847.17776 -904.11255 0.00826 0.00000 0.00000 0.00000 + C 4.68912 3.86391 10.45931 0.04304 -0.01475 0.00068 -642.49926 204.39125 165.00650 0.01918 0.00000 0.00000 0.00000 + C 1.65651 -0.16861 -0.49358 -0.00681 0.01351 0.00308 -1066.53218 -849.19913 -9.27429 0.00677 0.00000 0.00000 0.00000 + C 4.49845 -0.10396 -0.43198 -0.02129 -0.03072 0.01588 -392.24016 182.47640 918.45906 0.01884 0.00000 0.00000 0.00000 + C 2.37665 1.06305 -0.30727 -0.03458 0.00314 -0.02856 254.43034 491.15172 -171.02033 -0.00414 0.00000 0.00000 0.00000 + C 3.78164 1.09875 -0.26629 0.01891 0.01011 -0.01440 -851.72403 -285.33443 233.74681 0.00258 0.00000 0.00000 0.00000 + C 6.87417 0.14525 10.38936 -0.02752 0.02703 0.01243 -45.35168 -412.32196 -1784.03520 0.00080 0.00000 0.00000 0.00000 + C 1.20195 0.19341 10.57595 -0.00278 -0.02973 -0.00242 594.40000 647.39253 1327.77511 0.01270 0.00000 0.00000 0.00000 + C 7.60931 1.36409 10.50568 -0.02187 0.02807 0.00198 310.55133 -758.73487 -755.00870 -0.01169 0.00000 0.00000 0.00000 + C 0.50526 1.39187 10.62078 -0.00950 0.02440 -0.01661 40.96219 390.81204 565.57794 0.01454 0.00000 0.00000 0.00000 + C 1.61931 2.24201 -0.54786 0.06670 0.05232 0.01581 -129.35708 -815.56552 474.21939 -0.00361 0.00000 0.00000 0.00000 + C 4.52525 2.32698 -0.33238 -0.03674 0.00003 -0.00643 465.00037 924.74263 -118.98931 -0.01617 0.00000 0.00000 0.00000 + C 2.37701 3.58351 -0.50153 -0.01738 -0.07795 0.00968 -438.24265 961.51704 72.33517 -0.00146 0.00000 0.00000 0.00000 + C 3.78094 3.56157 -0.39119 0.02177 0.00102 -0.00196 108.07862 -11.44030 745.01494 -0.00751 0.00000 0.00000 0.00000 + C 6.89133 2.63105 10.52462 -0.03745 -0.02682 -0.02306 -138.01579 -417.86793 -479.66829 -0.01706 0.00000 0.00000 0.00000 + C 1.21243 2.64070 10.57774 -0.01194 0.00586 0.01606 697.47448 439.91071 611.49125 -0.01541 0.00000 0.00000 0.00000 + C 7.55123 3.86441 10.44772 0.03969 -0.01967 0.00490 78.11993 183.71521 1076.95023 0.02940 0.00000 0.00000 0.00000 + C 0.46686 3.88178 10.49746 0.02021 -0.01452 0.00923 49.00273 407.94115 -274.96190 -0.01943 0.00000 0.00000 0.00000 +32 +time= 784.000 (fs) Energy= -186.53179 (Hartree) Temperature= 450.576 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.88728 -0.14368 -0.55642 0.02144 -0.02846 -0.00259 433.12859 38.52806 -100.03814 -0.00839 0.00000 0.00000 0.00000 + C 0.22109 -0.23242 -0.64520 0.01107 0.05204 -0.00594 321.83633 362.04063 -1034.40490 0.01175 0.00000 0.00000 0.00000 + C 6.59361 1.07443 -0.62131 0.03699 -0.03525 -0.00190 -396.85667 -517.48173 330.33101 0.00454 0.00000 0.00000 0.00000 + C -0.48356 1.00472 -0.73060 -0.00564 0.02641 0.01318 -102.04128 366.72187 168.07797 -0.01743 0.00000 0.00000 0.00000 + C 2.61469 0.18097 10.56362 -0.00641 -0.01996 0.01081 -382.41190 -378.98677 69.52035 -0.00577 0.00000 0.00000 0.00000 + C 5.43377 0.14246 10.42811 0.00037 0.02810 -0.00308 874.45365 -142.68032 195.90327 -0.01040 0.00000 0.00000 0.00000 + C 3.30362 1.39335 10.61921 0.03175 -0.00523 -0.00446 -66.19189 718.64633 314.02403 0.01599 0.00000 0.00000 0.00000 + C 4.72354 1.38972 10.49861 0.01612 0.00196 -0.00248 -9.00532 679.53954 271.25194 -0.00293 0.00000 0.00000 0.00000 + C 5.92227 2.28600 -0.50580 -0.01601 0.00423 -0.00447 -542.76027 -117.04086 -33.91617 0.03134 0.00000 0.00000 0.00000 + C 0.25795 2.25008 -0.72331 -0.04547 -0.00363 0.00577 -500.64460 -224.24483 -614.91562 0.00249 0.00000 0.00000 0.00000 + C 6.60210 3.47150 -0.65085 0.02019 0.07138 0.00268 -177.36479 -395.51359 -1356.53056 -0.01904 0.00000 0.00000 0.00000 + C -0.47615 3.51496 -0.72872 -0.01699 -0.05910 0.00202 41.32910 -188.99765 -112.33038 -0.00098 0.00000 0.00000 0.00000 + C 2.65061 2.61479 10.70715 -0.04294 0.02374 -0.02559 151.95576 -1111.57829 325.91523 -0.00100 0.00000 0.00000 0.00000 + C 5.42686 2.63855 10.42466 0.01474 -0.01780 0.01818 1253.42087 651.12531 -103.71447 -0.01592 0.00000 0.00000 0.00000 + C 3.31666 3.85229 10.56847 -0.02152 0.01088 0.00376 279.28347 -822.37486 -903.09591 0.00579 0.00000 0.00000 0.00000 + C 4.68447 3.86535 10.46099 0.05613 -0.01407 -0.00121 -464.53077 143.38733 167.90704 0.02018 0.00000 0.00000 0.00000 + C 1.64557 -0.17654 -0.49354 0.00297 0.02772 0.00306 -1094.65471 -793.33279 3.53492 0.00812 0.00000 0.00000 0.00000 + C 4.49364 -0.10340 -0.42214 -0.01355 -0.03060 0.01339 -480.23930 55.46937 984.19879 0.01807 0.00000 0.00000 0.00000 + C 2.37776 1.06809 -0.31016 -0.04130 -0.00791 -0.02697 111.45686 504.12678 -288.98895 -0.00217 0.00000 0.00000 0.00000 + C 3.77391 1.09632 -0.26454 0.02871 0.01746 -0.01397 -773.52866 -243.53884 174.30168 0.00085 0.00000 0.00000 0.00000 + C 6.87258 0.14225 10.37203 -0.02117 0.02654 0.01773 -159.09603 -300.58183 -1732.52876 0.00362 0.00000 0.00000 0.00000 + C 1.20778 0.19866 10.58913 -0.01080 -0.03200 -0.00596 582.92924 524.48286 1317.87848 0.01606 0.00000 0.00000 0.00000 + C 7.61151 1.35766 10.49821 -0.02382 0.03295 0.00175 220.12820 -642.68882 -746.70923 -0.01280 0.00000 0.00000 0.00000 + C 0.50528 1.39679 10.62575 -0.00651 0.02265 -0.01626 1.72277 491.70849 497.00983 0.01281 0.00000 0.00000 0.00000 + C 1.62077 2.23601 -0.54246 0.05847 0.06047 0.01173 146.44663 -599.26099 539.67511 -0.00408 0.00000 0.00000 0.00000 + C 4.52838 2.33622 -0.33384 -0.04537 -0.01154 -0.00428 313.12090 924.86072 -145.46215 -0.01585 0.00000 0.00000 0.00000 + C 2.37191 3.58990 -0.50040 -0.01097 -0.08917 0.01108 -510.06824 639.23435 112.44973 -0.00272 0.00000 0.00000 0.00000 + C 3.78292 3.56149 -0.38382 0.01535 0.00602 -0.00344 198.08631 -7.24045 737.00080 -0.00648 0.00000 0.00000 0.00000 + C 6.88841 2.62576 10.51887 -0.02683 -0.02122 -0.02087 -292.83013 -528.76065 -574.90328 -0.01587 0.00000 0.00000 0.00000 + C 1.21891 2.64534 10.58452 -0.01988 0.00261 0.01457 648.12845 464.13114 677.97056 -0.01605 0.00000 0.00000 0.00000 + C 7.55365 3.86543 10.45869 0.03776 -0.02513 -0.00039 242.22371 102.37991 1097.29273 0.02749 0.00000 0.00000 0.00000 + C 0.46819 3.88526 10.49509 0.02306 -0.01408 0.01355 132.57373 347.92059 -236.70494 -0.02118 0.00000 0.00000 0.00000 +32 +time= 785.000 (fs) Energy= -186.53027 (Hartree) Temperature= 439.634 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.89250 -0.14447 -0.55753 0.01008 -0.03180 -0.00157 521.79687 -79.15134 -110.68410 -0.00791 0.00000 0.00000 0.00000 + C 0.22477 -0.22665 -0.65579 -0.00065 0.04191 -0.00364 367.62991 577.22289 -1058.88165 0.01055 0.00000 0.00000 0.00000 + C 6.59117 1.06780 -0.61809 0.03769 -0.02543 -0.00257 -243.89831 -663.23225 322.53453 0.00478 0.00000 0.00000 0.00000 + C -0.48481 1.00948 -0.72837 -0.00723 0.02084 0.01071 -125.35240 475.89630 222.64232 -0.01531 0.00000 0.00000 0.00000 + C 2.61061 0.17636 10.56477 0.00553 -0.01474 0.01136 -408.91673 -461.51994 114.28942 -0.00842 0.00000 0.00000 0.00000 + C 5.44253 0.14219 10.42994 -0.01402 0.03154 -0.00454 875.99785 -26.51035 183.26621 -0.01054 0.00000 0.00000 0.00000 + C 3.30427 1.40032 10.62216 0.03345 -0.02369 -0.00512 65.06700 697.02936 295.67323 0.01660 0.00000 0.00000 0.00000 + C 4.72411 1.39660 10.50122 0.02226 -0.00179 -0.00370 57.66112 687.65665 261.07327 -0.00728 0.00000 0.00000 0.00000 + C 5.91618 2.28500 -0.50632 -0.00807 0.00402 -0.00612 -608.96197 -99.54073 -52.31605 0.02996 0.00000 0.00000 0.00000 + C 0.25106 2.24769 -0.72922 -0.03351 -0.00076 0.00927 -688.62433 -239.23493 -590.97331 0.00227 0.00000 0.00000 0.00000 + C 6.60116 3.47050 -0.66430 0.02001 0.06837 0.00654 -93.86841 -100.37701 -1345.36390 -0.01895 0.00000 0.00000 0.00000 + C -0.47643 3.51063 -0.72976 -0.01556 -0.05031 -0.00058 -28.91862 -433.36805 -103.90474 -0.00201 0.00000 0.00000 0.00000 + C 2.65035 2.60466 10.70935 -0.04190 0.03836 -0.02547 -25.55920 -1013.43434 220.19913 0.00456 0.00000 0.00000 0.00000 + C 5.44000 2.64432 10.42438 -0.00078 -0.02217 0.01772 1314.37883 577.52252 -28.44939 -0.01167 0.00000 0.00000 0.00000 + C 3.31856 3.84452 10.55960 -0.02690 0.01475 0.00706 190.33030 -777.37673 -887.45403 0.00304 0.00000 0.00000 0.00000 + C 4.68215 3.86620 10.46262 0.06573 -0.01273 -0.00275 -232.44206 85.21830 162.96876 0.01976 0.00000 0.00000 0.00000 + C 1.63474 -0.18333 -0.49338 0.01292 0.03859 0.00273 -1082.38317 -678.71000 16.26399 0.00960 0.00000 0.00000 0.00000 + C 4.48828 -0.10411 -0.41174 -0.00473 -0.02887 0.01050 -536.25186 -71.06529 1039.64107 0.01637 0.00000 0.00000 0.00000 + C 2.37717 1.07281 -0.31417 -0.04425 -0.01791 -0.02475 -59.29272 471.42374 -400.40241 0.00027 0.00000 0.00000 0.00000 + C 3.76736 1.09460 -0.26338 0.03558 0.02245 -0.01346 -654.81274 -171.34513 116.61129 -0.00127 0.00000 0.00000 0.00000 + C 6.87012 0.14034 10.35544 -0.01229 0.02380 0.02280 -246.60668 -190.85694 -1659.16351 0.00583 0.00000 0.00000 0.00000 + C 1.21316 0.20258 10.60207 -0.01894 -0.03199 -0.00928 538.26510 392.16139 1293.30453 0.01883 0.00000 0.00000 0.00000 + C 7.61273 1.35260 10.49082 -0.02491 0.03641 0.00140 121.66462 -506.46339 -739.39248 -0.01325 0.00000 0.00000 0.00000 + C 0.50503 1.40264 10.63005 -0.00382 0.01913 -0.01575 -25.20795 585.34612 429.87560 0.01007 0.00000 0.00000 0.00000 + C 1.62466 2.23252 -0.53658 0.04585 0.06675 0.00697 388.18610 -349.26447 588.26242 -0.00471 0.00000 0.00000 0.00000 + C 4.52964 2.34500 -0.33547 -0.05075 -0.02232 -0.00239 125.52512 877.15447 -163.07926 -0.01421 0.00000 0.00000 0.00000 + C 2.36636 3.59261 -0.49882 -0.00453 -0.09566 0.01251 -555.43394 270.55164 158.32285 -0.00451 0.00000 0.00000 0.00000 + C 3.78554 3.56167 -0.37659 0.00699 0.01012 -0.00470 261.55751 17.65282 722.85652 -0.00491 0.00000 0.00000 0.00000 + C 6.88437 2.61960 10.51226 -0.01390 -0.01428 -0.01821 -403.73757 -616.50199 -661.12893 -0.01365 0.00000 0.00000 0.00000 + C 1.22457 2.65009 10.59190 -0.02718 -0.00101 0.01281 565.92752 474.94386 738.27872 -0.01573 0.00000 0.00000 0.00000 + C 7.55764 3.86541 10.46965 0.03320 -0.02826 -0.00586 398.36371 -1.53166 1095.73886 0.02370 0.00000 0.00000 0.00000 + C 0.47047 3.88816 10.49328 0.02457 -0.01347 0.01773 227.91708 289.70447 -180.60896 -0.02186 0.00000 0.00000 0.00000 +32 +time= 786.000 (fs) Energy= -186.52920 (Hartree) Temperature= 430.979 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.89814 -0.14658 -0.55870 -0.00097 -0.03368 -0.00039 563.48458 -210.61764 -117.14952 -0.00681 0.00000 0.00000 0.00000 + C 0.22842 -0.21914 -0.66652 -0.01267 0.02935 -0.00134 364.93796 750.50698 -1073.87115 0.00865 0.00000 0.00000 0.00000 + C 6.59029 1.06012 -0.61497 0.03588 -0.01362 -0.00303 -88.07141 -768.33938 311.94838 0.00503 0.00000 0.00000 0.00000 + C -0.48637 1.01510 -0.72571 -0.00823 0.01408 0.00811 -155.23814 562.06743 266.96879 -0.01193 0.00000 0.00000 0.00000 + C 2.60674 0.17113 10.56638 0.01674 -0.00910 0.01166 -386.06333 -522.43566 161.31720 -0.01003 0.00000 0.00000 0.00000 + C 5.45071 0.14323 10.43159 -0.02701 0.03314 -0.00583 818.03870 103.91766 164.52091 -0.00971 0.00000 0.00000 0.00000 + C 3.30631 1.40631 10.62491 0.03354 -0.03949 -0.00570 203.35911 599.09850 274.54469 0.01588 0.00000 0.00000 0.00000 + C 4.72561 1.40340 10.50368 0.02676 -0.00528 -0.00471 149.69033 680.26939 245.83486 -0.01086 0.00000 0.00000 0.00000 + C 5.90976 2.28418 -0.50710 0.00059 0.00415 -0.00788 -642.30174 -82.89474 -77.56318 0.02667 0.00000 0.00000 0.00000 + C 0.24279 2.24526 -0.73475 -0.01948 0.00295 0.01291 -827.17094 -242.36249 -552.61090 0.00188 0.00000 0.00000 0.00000 + C 6.60105 3.47232 -0.67748 0.01794 0.06080 0.01054 -11.12212 182.31212 -1318.28591 -0.01819 0.00000 0.00000 0.00000 + C -0.47737 3.50421 -0.73082 -0.01285 -0.03763 -0.00316 -93.23934 -641.35305 -106.27745 -0.00302 0.00000 0.00000 0.00000 + C 2.64836 2.59611 10.71050 -0.03884 0.05023 -0.02511 -198.79329 -854.79756 114.92835 0.00992 0.00000 0.00000 0.00000 + C 5.45311 2.64918 10.42483 -0.01662 -0.02537 0.01687 1311.17892 485.89295 44.87848 -0.00677 0.00000 0.00000 0.00000 + C 3.31935 3.83736 10.55101 -0.02867 0.01783 0.01001 79.11330 -716.35551 -858.21614 0.00017 0.00000 0.00000 0.00000 + C 4.68254 3.86653 10.46414 0.07063 -0.01093 -0.00387 39.34161 32.58409 151.64647 0.01786 0.00000 0.00000 0.00000 + C 1.62446 -0.18852 -0.49310 0.02286 0.04541 0.00210 -1028.93988 -519.15169 27.59255 0.01092 0.00000 0.00000 0.00000 + C 4.48272 -0.10602 -0.40091 0.00436 -0.02540 0.00736 -555.82193 -190.42529 1083.11896 0.01404 0.00000 0.00000 0.00000 + C 2.37475 1.07678 -0.31919 -0.04319 -0.02635 -0.02204 -242.21957 397.38920 -502.70496 0.00285 0.00000 0.00000 0.00000 + C 3.76228 1.09382 -0.26277 0.03904 0.02499 -0.01287 -507.71914 -78.51531 61.01866 -0.00376 0.00000 0.00000 0.00000 + C 6.86714 0.13941 10.33979 -0.00165 0.01924 0.02773 -297.40576 -92.43124 -1564.87094 0.00725 0.00000 0.00000 0.00000 + C 1.21776 0.20518 10.61462 -0.02644 -0.02992 -0.01239 459.96500 259.91791 1254.98201 0.02077 0.00000 0.00000 0.00000 + C 7.61292 1.34904 10.48348 -0.02489 0.03833 0.00104 18.69990 -355.90011 -733.56342 -0.01308 0.00000 0.00000 0.00000 + C 0.50462 1.40929 10.63370 -0.00170 0.01410 -0.01509 -40.98129 664.46148 364.81339 0.00655 0.00000 0.00000 0.00000 + C 1.63043 2.23179 -0.53041 0.03061 0.07068 0.00186 577.75159 -73.24766 617.13111 -0.00523 0.00000 0.00000 0.00000 + C 4.52880 2.35285 -0.33720 -0.05255 -0.03198 -0.00084 -84.29001 784.90685 -172.89647 -0.01150 0.00000 0.00000 0.00000 + C 2.36062 3.59136 -0.49672 0.00110 -0.09660 0.01393 -574.17356 -124.95833 210.10844 -0.00680 0.00000 0.00000 0.00000 + C 3.78844 3.56227 -0.36956 -0.00262 0.01286 -0.00576 290.47552 59.51963 703.45810 -0.00279 0.00000 0.00000 0.00000 + C 6.87976 2.61284 10.50490 0.00061 -0.00666 -0.01516 -461.21079 -675.51526 -736.38571 -0.01050 0.00000 0.00000 0.00000 + C 1.22910 2.65480 10.59982 -0.03346 -0.00475 0.01078 453.56144 470.77391 791.28653 -0.01435 0.00000 0.00000 0.00000 + C 7.56299 3.86423 10.48036 0.02655 -0.02886 -0.01153 535.64651 -118.34333 1071.56314 0.01842 0.00000 0.00000 0.00000 + C 0.47376 3.89050 10.49221 0.02452 -0.01268 0.02157 329.51778 234.02615 -107.26526 -0.02151 0.00000 0.00000 0.00000 +32 +time= 787.000 (fs) Energy= -186.52873 (Hartree) Temperature= 425.766 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.90373 -0.15008 -0.55989 -0.01092 -0.03368 0.00090 559.47364 -349.86221 -118.74049 -0.00524 0.00000 0.00000 0.00000 + C 0.23154 -0.21042 -0.67732 -0.02357 0.01580 0.00097 312.55500 871.86206 -1079.39002 0.00635 0.00000 0.00000 0.00000 + C 6.59089 1.05187 -0.61197 0.03183 -0.00102 -0.00331 60.29349 -824.63112 299.45807 0.00516 0.00000 0.00000 0.00000 + C -0.48826 1.02130 -0.72270 -0.00871 0.00644 0.00548 -189.24168 620.30067 300.53447 -0.00765 0.00000 0.00000 0.00000 + C 2.60358 0.16553 10.56848 0.02637 -0.00346 0.01174 -316.83368 -560.02915 209.54077 -0.01051 0.00000 0.00000 0.00000 + C 5.45778 0.14564 10.43299 -0.03751 0.03291 -0.00692 706.36306 240.96225 140.45661 -0.00800 0.00000 0.00000 0.00000 + C 3.30973 1.41067 10.62742 0.03172 -0.05080 -0.00604 342.04562 435.85274 250.98743 0.01381 0.00000 0.00000 0.00000 + C 4.72821 1.40999 10.50594 0.02927 -0.00854 -0.00550 260.34677 658.45769 226.37926 -0.01342 0.00000 0.00000 0.00000 + C 5.90336 2.28352 -0.50820 0.00895 0.00455 -0.00963 -639.86041 -65.70935 -110.09885 0.02182 0.00000 0.00000 0.00000 + C 0.23371 2.24296 -0.73974 -0.00482 0.00737 0.01639 -907.70175 -230.13496 -499.21538 0.00134 0.00000 0.00000 0.00000 + C 6.60168 3.47666 -0.69023 0.01434 0.04941 0.01454 63.08180 433.71912 -1274.68635 -0.01678 0.00000 0.00000 0.00000 + C -0.47883 3.49624 -0.73201 -0.00955 -0.02244 -0.00562 -146.34466 -796.92059 -119.31222 -0.00386 0.00000 0.00000 0.00000 + C 2.64477 2.58964 10.71061 -0.03351 0.05779 -0.02460 -359.38181 -647.11888 11.13580 0.01463 0.00000 0.00000 0.00000 + C 5.46554 2.65299 10.42597 -0.03173 -0.02718 0.01564 1242.46336 381.03225 114.66827 -0.00149 0.00000 0.00000 0.00000 + C 3.31896 3.83093 10.54285 -0.02658 0.02017 0.01255 -39.42111 -642.63188 -816.78407 -0.00259 0.00000 0.00000 0.00000 + C 4.68586 3.86640 10.46549 0.07024 -0.00883 -0.00452 331.37087 -12.59089 135.69037 0.01457 0.00000 0.00000 0.00000 + C 1.61511 -0.19184 -0.49274 0.03229 0.04788 0.00122 -934.41724 -331.40330 36.30942 0.01174 0.00000 0.00000 0.00000 + C 4.47735 -0.10897 -0.38978 0.01308 -0.02041 0.00408 -537.76973 -295.43847 1113.56698 0.01131 0.00000 0.00000 0.00000 + C 2.37054 1.07966 -0.32513 -0.03845 -0.03286 -0.01896 -420.76319 288.47290 -593.78543 0.00518 0.00000 0.00000 0.00000 + C 3.75882 1.09407 -0.26269 0.03894 0.02523 -0.01230 -346.28911 24.84030 7.83656 -0.00645 0.00000 0.00000 0.00000 + C 6.86410 0.13928 10.32529 0.00962 0.01361 0.03251 -304.19885 -12.85365 -1450.18202 0.00772 0.00000 0.00000 0.00000 + C 1.22127 0.20654 10.62665 -0.03239 -0.02616 -0.01520 350.67977 136.24488 1203.77446 0.02171 0.00000 0.00000 0.00000 + C 7.61208 1.34707 10.47619 -0.02365 0.03864 0.00070 -84.21574 -197.38636 -729.24085 -0.01233 0.00000 0.00000 0.00000 + C 0.50414 1.41651 10.63672 -0.00039 0.00784 -0.01434 -47.98121 722.79120 302.43566 0.00252 0.00000 0.00000 0.00000 + C 1.63748 2.23398 -0.52416 0.01443 0.07145 -0.00319 704.31817 218.98707 624.83542 -0.00532 0.00000 0.00000 0.00000 + C 4.52578 2.35937 -0.33896 -0.05076 -0.04017 0.00030 -301.53051 652.72338 -176.33168 -0.00805 0.00000 0.00000 0.00000 + C 2.35492 3.58611 -0.49404 0.00548 -0.09145 0.01525 -569.61092 -524.33556 267.72737 -0.00934 0.00000 0.00000 0.00000 + C 3.79124 3.56339 -0.36276 -0.01275 0.01388 -0.00656 279.66089 112.70605 679.68945 -0.00021 0.00000 0.00000 0.00000 + C 6.87517 2.60581 10.49691 0.01561 0.00115 -0.01188 -458.66428 -703.01592 -799.02335 -0.00665 0.00000 0.00000 0.00000 + C 1.23226 2.65931 10.60817 -0.03830 -0.00840 0.00858 315.21993 451.13947 835.88973 -0.01192 0.00000 0.00000 0.00000 + C 7.56945 3.86185 10.49060 0.01854 -0.02712 -0.01727 645.42368 -237.63666 1023.94064 0.01215 0.00000 0.00000 0.00000 + C 0.47807 3.89232 10.49203 0.02285 -0.01176 0.02494 430.92979 181.60694 -18.06602 -0.02019 0.00000 0.00000 0.00000 +32 +time= 788.000 (fs) Energy= -186.52892 (Hartree) Temperature= 424.859 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.90887 -0.15497 -0.56104 -0.01927 -0.03134 0.00225 514.33332 -489.09116 -115.00524 -0.00341 0.00000 0.00000 0.00000 + C 0.23369 -0.20105 -0.68807 -0.03204 0.00243 0.00339 215.09529 937.19426 -1075.36256 0.00385 0.00000 0.00000 0.00000 + C 6.59281 1.04358 -0.60912 0.02576 0.01126 -0.00344 191.91141 -828.81225 285.76460 0.00502 0.00000 0.00000 0.00000 + C -0.49051 1.02777 -0.71947 -0.00866 -0.00163 0.00284 -225.23499 646.96284 323.19606 -0.00279 0.00000 0.00000 0.00000 + C 2.60150 0.15979 10.57106 0.03357 0.00191 0.01162 -207.81286 -574.30662 258.08741 -0.00991 0.00000 0.00000 0.00000 + C 5.46329 0.14941 10.43411 -0.04454 0.03090 -0.00788 551.26340 377.06512 111.83586 -0.00562 0.00000 0.00000 0.00000 + C 3.31446 1.41293 10.62968 0.02770 -0.05644 -0.00613 473.19138 225.85569 226.01521 0.01053 0.00000 0.00000 0.00000 + C 4.73203 1.41622 10.50798 0.02948 -0.01162 -0.00603 381.36411 623.16734 203.62627 -0.01478 0.00000 0.00000 0.00000 + C 5.89733 2.28305 -0.50970 0.01610 0.00509 -0.01119 -602.86470 -46.89234 -149.91909 0.01586 0.00000 0.00000 0.00000 + C 0.22444 2.24097 -0.74406 0.00932 0.01230 0.01957 -927.60590 -199.63705 -431.42854 0.00066 0.00000 0.00000 0.00000 + C 6.60290 3.48304 -0.70238 0.00971 0.03515 0.01835 122.38022 638.02966 -1214.58005 -0.01471 0.00000 0.00000 0.00000 + C -0.48069 3.48735 -0.73344 -0.00625 -0.00610 -0.00799 -185.82457 -889.67901 -142.53042 -0.00436 0.00000 0.00000 0.00000 + C 2.63979 2.58556 10.70970 -0.02580 0.06013 -0.02396 -497.92073 -408.16296 -90.57012 0.01830 0.00000 0.00000 0.00000 + C 5.47665 2.65568 10.42777 -0.04482 -0.02761 0.01412 1111.27923 268.66968 179.35242 0.00381 0.00000 0.00000 0.00000 + C 3.31746 3.82534 10.53520 -0.02090 0.02193 0.01468 -149.29304 -559.20557 -764.89525 -0.00498 0.00000 0.00000 0.00000 + C 4.69207 3.86591 10.46666 0.06461 -0.00661 -0.00482 621.78629 -49.09420 116.99184 0.01017 0.00000 0.00000 0.00000 + C 1.60710 -0.19317 -0.49233 0.04033 0.04635 0.00001 -800.91904 -133.42561 41.34179 0.01180 0.00000 0.00000 0.00000 + C 4.47251 -0.11277 -0.37847 0.02088 -0.01417 0.00073 -483.67960 -379.81003 1130.42713 0.00839 0.00000 0.00000 0.00000 + C 2.36474 1.08119 -0.33185 -0.03073 -0.03689 -0.01570 -579.74180 152.63107 -672.17111 0.00687 0.00000 0.00000 0.00000 + C 3.75697 1.09536 -0.26312 0.03557 0.02324 -0.01173 -185.28854 129.16321 -43.00896 -0.00906 0.00000 0.00000 0.00000 + C 6.86146 0.13972 10.31213 0.02023 0.00765 0.03697 -264.41804 43.42193 -1315.76813 0.00712 0.00000 0.00000 0.00000 + C 1.22344 0.20682 10.63806 -0.03606 -0.02115 -0.01774 216.76331 28.08261 1140.93119 0.02154 0.00000 0.00000 0.00000 + C 7.61026 1.34669 10.46893 -0.02111 0.03731 0.00045 -182.00621 -37.59645 -726.33757 -0.01103 0.00000 0.00000 0.00000 + C 0.50364 1.42407 10.63916 -0.00013 0.00069 -0.01350 -49.59985 755.21082 243.15503 -0.00170 0.00000 0.00000 0.00000 + C 1.64512 2.23912 -0.51804 -0.00138 0.06812 -0.00786 763.98459 514.43753 611.66131 -0.00478 0.00000 0.00000 0.00000 + C 4.52067 2.36424 -0.34071 -0.04559 -0.04646 0.00100 -511.37315 486.66099 -175.06621 -0.00428 0.00000 0.00000 0.00000 + C 2.34945 3.57709 -0.49073 0.00861 -0.08014 0.01638 -546.96467 -902.40587 330.80220 -0.01168 0.00000 0.00000 0.00000 + C 3.79351 3.56509 -0.35624 -0.02258 0.01281 -0.00709 226.95447 170.09188 652.58909 0.00262 0.00000 0.00000 0.00000 + C 6.87123 2.59883 10.48843 0.02978 0.00880 -0.00853 -394.10991 -698.22839 -848.13652 -0.00236 0.00000 0.00000 0.00000 + C 1.23383 2.66347 10.61689 -0.04133 -0.01174 0.00627 156.86275 416.43017 871.37147 -0.00850 0.00000 0.00000 0.00000 + C 7.57667 3.85836 10.50013 0.00995 -0.02350 -0.02287 722.07140 -349.74045 952.55443 0.00541 0.00000 0.00000 0.00000 + C 0.48333 3.89365 10.49288 0.01952 -0.01072 0.02777 525.41643 133.01318 85.07646 -0.01800 0.00000 0.00000 0.00000 +32 +time= 789.000 (fs) Energy= -186.52962 (Hartree) Temperature= 428.018 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91322 -0.16116 -0.56209 -0.02570 -0.02638 0.00364 434.65804 -618.65390 -105.69860 -0.00149 0.00000 0.00000 0.00000 + C 0.23452 -0.19158 -0.69868 -0.03707 -0.00991 0.00595 82.61698 947.24328 -1061.32236 0.00128 0.00000 0.00000 0.00000 + C 6.59579 1.03576 -0.60640 0.01803 0.02216 -0.00349 298.44376 -782.26143 271.52864 0.00452 0.00000 0.00000 0.00000 + C -0.49312 1.03418 -0.71612 -0.00806 -0.00956 0.00033 -261.03894 640.24142 334.94114 0.00232 0.00000 0.00000 0.00000 + C 2.60081 0.15412 10.57412 0.03781 0.00695 0.01140 -68.99008 -566.39058 306.14529 -0.00842 0.00000 0.00000 0.00000 + C 5.46696 0.15446 10.43491 -0.04746 0.02717 -0.00881 367.12672 504.81201 79.26861 -0.00284 0.00000 0.00000 0.00000 + C 3.32033 1.41285 10.63168 0.02160 -0.05629 -0.00599 587.72240 -7.50405 200.66494 0.00629 0.00000 0.00000 0.00000 + C 4.73706 1.42197 10.50977 0.02735 -0.01457 -0.00628 503.25341 575.12557 178.69876 -0.01485 0.00000 0.00000 0.00000 + C 5.89197 2.28279 -0.51166 0.02142 0.00553 -0.01238 -536.26969 -25.85059 -196.16224 0.00927 0.00000 0.00000 0.00000 + C 0.21555 2.23948 -0.74756 0.02209 0.01734 0.02223 -889.05809 -148.77616 -350.49762 -0.00020 0.00000 0.00000 0.00000 + C 6.60453 3.49087 -0.71376 0.00459 0.01908 0.02183 162.55307 783.36630 -1138.69239 -0.01200 0.00000 0.00000 0.00000 + C -0.48281 3.47820 -0.73519 -0.00337 0.01021 -0.01017 -211.66787 -914.89414 -175.57765 -0.00440 0.00000 0.00000 0.00000 + C 2.63374 2.58396 10.70781 -0.01604 0.05711 -0.02317 -604.59420 -159.52800 -189.61304 0.02064 0.00000 0.00000 0.00000 + C 5.48591 2.65723 10.43014 -0.05455 -0.02668 0.01233 925.96410 154.52680 237.73828 0.00871 0.00000 0.00000 0.00000 + C 3.31511 3.82065 10.52815 -0.01250 0.02304 0.01644 -235.67575 -468.51356 -704.20802 -0.00673 0.00000 0.00000 0.00000 + C 4.70096 3.86514 10.46764 0.05455 -0.00428 -0.00482 888.90955 -76.40067 97.06016 0.00507 0.00000 0.00000 0.00000 + C 1.60076 -0.19259 -0.49191 0.04596 0.04145 -0.00152 -634.16575 58.22904 41.39691 0.01087 0.00000 0.00000 0.00000 + C 4.46854 -0.11715 -0.36714 0.02732 -0.00717 -0.00253 -397.35271 -438.38362 1133.44167 0.00540 0.00000 0.00000 0.00000 + C 2.35768 1.08119 -0.33922 -0.02107 -0.03799 -0.01238 -706.78088 0.11215 -737.05944 0.00764 0.00000 0.00000 0.00000 + C 3.75658 1.09761 -0.26404 0.02948 0.01922 -0.01118 -38.22867 225.25662 -91.51518 -0.01128 0.00000 0.00000 0.00000 + C 6.85965 0.14047 10.30050 0.02891 0.00209 0.04106 -180.77577 75.05143 -1162.90714 0.00541 0.00000 0.00000 0.00000 + C 1.22411 0.20623 10.64874 -0.03685 -0.01534 -0.01993 67.68472 -59.37448 1067.58852 0.02022 0.00000 0.00000 0.00000 + C 7.60756 1.34786 10.46168 -0.01718 0.03432 0.00035 -269.29260 116.67316 -724.45627 -0.00918 0.00000 0.00000 0.00000 + C 0.50314 1.43165 10.64103 -0.00089 -0.00698 -0.01265 -50.13352 758.08399 187.36341 -0.00580 0.00000 0.00000 0.00000 + C 1.65270 2.24708 -0.51225 -0.01596 0.05969 -0.01184 758.30783 796.07045 579.18629 -0.00353 0.00000 0.00000 0.00000 + C 4.51367 2.36718 -0.34242 -0.03760 -0.05034 0.00126 -699.87692 294.56519 -170.92205 -0.00052 0.00000 0.00000 0.00000 + C 2.34434 3.56475 -0.48675 0.01096 -0.06291 0.01722 -511.36755 -1233.74093 398.53931 -0.01328 0.00000 0.00000 0.00000 + C 3.79484 3.56732 -0.35000 -0.03127 0.00953 -0.00737 133.62164 223.06335 623.29773 0.00541 0.00000 0.00000 0.00000 + C 6.86852 2.59221 10.47959 0.04153 0.01609 -0.00527 -270.95536 -661.84521 -883.38045 0.00206 0.00000 0.00000 0.00000 + C 1.23369 2.66715 10.62586 -0.04229 -0.01466 0.00390 -13.99061 367.90668 897.28617 -0.00431 0.00000 0.00000 0.00000 + C 7.58430 3.85389 10.50871 0.00153 -0.01850 -0.02815 763.20307 -446.89708 857.98381 -0.00125 0.00000 0.00000 0.00000 + C 0.48939 3.89453 10.49488 0.01460 -0.00956 0.02989 606.14968 88.68697 199.88279 -0.01504 0.00000 0.00000 0.00000 +32 +time= 790.000 (fs) Energy= -186.53036 (Hartree) Temperature= 433.235 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91650 -0.16843 -0.56300 -0.03018 -0.01878 0.00503 328.41120 -727.71785 -90.61889 0.00036 0.00000 0.00000 0.00000 + C 0.23381 -0.18251 -0.70905 -0.03823 -0.02071 0.00871 -70.63434 906.29441 -1036.69361 -0.00134 0.00000 0.00000 0.00000 + C 6.59952 1.02885 -0.60383 0.00896 0.03094 -0.00345 372.99158 -690.60627 257.09289 0.00366 0.00000 0.00000 0.00000 + C -0.49607 1.04018 -0.71276 -0.00678 -0.01673 -0.00204 -294.34888 600.74736 336.33497 0.00743 0.00000 0.00000 0.00000 + C 2.60168 0.14875 10.57765 0.03889 0.01160 0.01108 87.37151 -537.63276 353.31185 -0.00631 0.00000 0.00000 0.00000 + C 5.46867 0.16063 10.43533 -0.04583 0.02187 -0.00974 170.92902 617.17421 42.84372 0.00002 0.00000 0.00000 0.00000 + C 3.32711 1.41045 10.63344 0.01382 -0.05095 -0.00570 677.03647 -240.22552 175.90496 0.00145 0.00000 0.00000 0.00000 + C 4.74322 1.42712 10.51129 0.02291 -0.01736 -0.00624 616.35777 514.90076 152.75584 -0.01361 0.00000 0.00000 0.00000 + C 5.88749 2.28276 -0.51413 0.02460 0.00573 -0.01312 -447.68395 -2.96776 -247.34497 0.00251 0.00000 0.00000 0.00000 + C 0.20757 2.23871 -0.75015 0.03282 0.02207 0.02426 -797.70826 -77.08313 -258.57012 -0.00131 0.00000 0.00000 0.00000 + C 6.60634 3.49949 -0.72425 -0.00043 0.00223 0.02478 181.55098 862.28310 -1048.43803 -0.00873 0.00000 0.00000 0.00000 + C -0.48506 3.46947 -0.73737 -0.00099 0.02562 -0.01205 -225.57288 -872.64943 -217.62568 -0.00389 0.00000 0.00000 0.00000 + C 2.62704 2.58473 10.70495 -0.00501 0.04946 -0.02215 -670.91286 76.61788 -285.38281 0.02150 0.00000 0.00000 0.00000 + C 5.49291 2.65767 10.43303 -0.05966 -0.02451 0.01037 700.42586 44.21755 288.71657 0.01281 0.00000 0.00000 0.00000 + C 3.31223 3.81692 10.52179 -0.00256 0.02355 0.01791 -287.35038 -373.23885 -636.21955 -0.00769 0.00000 0.00000 0.00000 + C 4.71211 3.86420 10.46841 0.04121 -0.00190 -0.00459 1114.47278 -94.07990 77.12963 -0.00023 0.00000 0.00000 0.00000 + C 1.59632 -0.19029 -0.49156 0.04830 0.03402 -0.00338 -444.13694 229.61678 35.14290 0.00892 0.00000 0.00000 0.00000 + C 4.46569 -0.12183 -0.35591 0.03206 -0.00003 -0.00569 -284.40034 -468.00338 1123.00522 0.00240 0.00000 0.00000 0.00000 + C 2.34974 1.07962 -0.34711 -0.01040 -0.03570 -0.00914 -793.88440 -156.93142 -788.23264 0.00729 0.00000 0.00000 0.00000 + C 3.75742 1.10066 -0.26541 0.02143 0.01337 -0.01064 83.68729 304.74889 -137.73337 -0.01282 0.00000 0.00000 0.00000 + C 6.85904 0.14131 10.29057 0.03481 -0.00259 0.04459 -61.22699 83.70290 -993.14961 0.00263 0.00000 0.00000 0.00000 + C 1.22327 0.20500 10.65859 -0.03458 -0.00914 -0.02177 -84.64220 -122.78419 985.18968 0.01782 0.00000 0.00000 0.00000 + C 7.60416 1.35044 10.45445 -0.01193 0.02969 0.00042 -340.31849 258.59672 -723.00734 -0.00677 0.00000 0.00000 0.00000 + C 0.50260 1.43894 10.64238 -0.00253 -0.01478 -0.01182 -53.77943 729.22621 135.05643 -0.00952 0.00000 0.00000 0.00000 + C 1.65962 2.25751 -0.50695 -0.02904 0.04547 -0.01507 692.33081 1042.87558 530.24789 -0.00162 0.00000 0.00000 0.00000 + C 4.50512 2.36805 -0.34408 -0.02748 -0.05133 0.00115 -855.30428 86.46011 -165.68329 0.00296 0.00000 0.00000 0.00000 + C 2.33968 3.54982 -0.48205 0.01323 -0.04034 0.01771 -466.03825 -1493.82101 469.76830 -0.01365 0.00000 0.00000 0.00000 + C 3.79489 3.56995 -0.34408 -0.03808 0.00426 -0.00749 4.35269 262.47577 592.82279 0.00785 0.00000 0.00000 0.00000 + C 6.86753 2.58626 10.47054 0.04941 0.02292 -0.00222 -99.21964 -595.30141 -905.14120 0.00626 0.00000 0.00000 0.00000 + C 1.23180 2.67022 10.63499 -0.04088 -0.01702 0.00160 -188.80775 307.32508 913.40803 0.00037 0.00000 0.00000 0.00000 + C 7.59200 3.84865 10.51613 -0.00610 -0.01255 -0.03287 769.53174 -523.37982 741.61796 -0.00736 0.00000 0.00000 0.00000 + C 0.49605 3.89502 10.49811 0.00819 -0.00834 0.03134 666.52056 49.15939 323.49150 -0.01139 0.00000 0.00000 0.00000 +32 +time= 791.000 (fs) Energy= -186.53043 (Hartree) Temperature= 436.545 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91854 -0.17649 -0.56370 -0.03275 -0.00894 0.00644 203.63334 -805.36905 -69.78708 0.00203 0.00000 0.00000 0.00000 + C 0.23153 -0.17431 -0.71906 -0.03561 -0.02966 0.01165 -228.70353 820.68144 -1000.63745 -0.00399 0.00000 0.00000 0.00000 + C 6.60362 1.02323 -0.60140 -0.00092 0.03717 -0.00342 410.05400 -562.68336 242.86562 0.00251 0.00000 0.00000 0.00000 + C -0.49929 1.04550 -0.70948 -0.00468 -0.02247 -0.00421 -322.36884 531.59454 327.94312 0.01228 0.00000 0.00000 0.00000 + C 2.60416 0.14385 10.58164 0.03686 0.01584 0.01069 248.17968 -489.67578 399.12865 -0.00388 0.00000 0.00000 0.00000 + C 5.46848 0.16771 10.43536 -0.03973 0.01512 -0.01072 -18.54126 707.58549 2.59332 0.00265 0.00000 0.00000 0.00000 + C 3.33445 1.40594 10.63497 0.00519 -0.04172 -0.00534 734.19651 -450.89573 152.36458 -0.00358 0.00000 0.00000 0.00000 + C 4.75033 1.43155 10.51256 0.01635 -0.01985 -0.00593 711.08093 443.11889 126.97705 -0.01115 0.00000 0.00000 0.00000 + C 5.88403 2.28297 -0.51715 0.02566 0.00551 -0.01334 -345.96778 20.71275 -301.57493 -0.00404 0.00000 0.00000 0.00000 + C 0.20095 2.23885 -0.75173 0.04102 0.02593 0.02566 -661.99379 14.16140 -158.22440 -0.00275 0.00000 0.00000 0.00000 + C 6.60814 3.50821 -0.73371 -0.00502 -0.01436 0.02715 179.79049 871.49022 -945.93850 -0.00506 0.00000 0.00000 0.00000 + C -0.48736 3.46181 -0.74004 0.00086 0.03926 -0.01356 -229.64815 -766.73324 -267.40527 -0.00280 0.00000 0.00000 0.00000 + C 2.62012 2.58754 10.70119 0.00624 0.03845 -0.02083 -691.62245 281.08961 -376.91938 0.02090 0.00000 0.00000 0.00000 + C 5.49745 2.65710 10.43635 -0.05933 -0.02134 0.00827 453.76884 -57.10908 331.60328 0.01582 0.00000 0.00000 0.00000 + C 3.30925 3.81416 10.51617 0.00784 0.02347 0.01911 -297.92604 -275.88543 -562.15492 -0.00780 0.00000 0.00000 0.00000 + C 4.72496 3.86318 10.46899 0.02580 0.00052 -0.00426 1284.85715 -101.92522 58.18187 -0.00526 0.00000 0.00000 0.00000 + C 1.59387 -0.18659 -0.49135 0.04683 0.02490 -0.00557 -244.45082 370.25563 21.20522 0.00606 0.00000 0.00000 0.00000 + C 4.46417 -0.12652 -0.34491 0.03475 0.00650 -0.00870 -151.84297 -468.12976 1099.51533 -0.00059 0.00000 0.00000 0.00000 + C 2.34137 1.07658 -0.35537 0.00038 -0.03011 -0.00596 -836.88326 -304.54441 -826.00107 0.00585 0.00000 0.00000 0.00000 + C 3.75914 1.10426 -0.26723 0.01225 0.00592 -0.01008 172.28586 360.03743 -181.68391 -0.01353 0.00000 0.00000 0.00000 + C 6.85986 0.14204 10.28248 0.03738 -0.00609 0.04748 82.69745 72.99477 -808.75056 -0.00107 0.00000 0.00000 0.00000 + C 1.22099 0.20340 10.66754 -0.02937 -0.00294 -0.02320 -227.59613 -160.59422 895.22249 0.01447 0.00000 0.00000 0.00000 + C 7.60026 1.35426 10.44724 -0.00555 0.02354 0.00070 -389.64814 381.33091 -721.26395 -0.00381 0.00000 0.00000 0.00000 + C 0.50196 1.44562 10.64324 -0.00488 -0.02238 -0.01104 -64.22471 668.11644 86.20073 -0.01265 0.00000 0.00000 0.00000 + C 1.66535 2.26982 -0.50227 -0.04069 0.02536 -0.01756 572.26007 1230.86568 467.94810 0.00089 0.00000 0.00000 0.00000 + C 4.49543 2.36679 -0.34569 -0.01604 -0.04907 0.00069 -968.89849 -125.77170 -160.91776 0.00599 0.00000 0.00000 0.00000 + C 2.33556 3.53321 -0.47662 0.01607 -0.01328 0.01782 -411.35114 -1660.60936 543.03473 -0.01246 0.00000 0.00000 0.00000 + C 3.79336 3.57275 -0.33846 -0.04234 -0.00258 -0.00740 -153.08088 280.08793 561.89109 0.00961 0.00000 0.00000 0.00000 + C 6.86858 2.58125 10.46140 0.05233 0.02925 0.00057 105.07982 -500.54714 -914.29628 0.00996 0.00000 0.00000 0.00000 + C 1.22822 2.67259 10.64419 -0.03705 -0.01880 -0.00064 -357.83520 236.95115 920.04437 0.00515 0.00000 0.00000 0.00000 + C 7.59944 3.84290 10.52218 -0.01256 -0.00601 -0.03682 744.31410 -575.27112 605.73164 -0.01256 0.00000 0.00000 0.00000 + C 0.50306 3.89517 10.50264 0.00067 -0.00708 0.03204 700.38534 14.67032 453.10425 -0.00718 0.00000 0.00000 0.00000 +32 +time= 792.000 (fs) Energy= -186.52911 (Hartree) Temperature= 432.986 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91922 -0.18491 -0.56413 -0.03358 0.00242 0.00777 68.22664 -842.31828 -43.12592 0.00348 0.00000 0.00000 0.00000 + C 0.22777 -0.16733 -0.72858 -0.02983 -0.03658 0.01468 -375.94267 698.04094 -952.42276 -0.00666 0.00000 0.00000 0.00000 + C 6.60769 1.01914 -0.59911 -0.01105 0.04081 -0.00343 406.23838 -408.99240 228.76324 0.00124 0.00000 0.00000 0.00000 + C -0.50271 1.04989 -0.70637 -0.00169 -0.02622 -0.00617 -341.70268 438.70030 310.56844 0.01661 0.00000 0.00000 0.00000 + C 2.60817 0.13961 10.58608 0.03212 0.01951 0.01026 400.59237 -424.20716 443.38170 -0.00141 0.00000 0.00000 0.00000 + C 5.46666 0.17541 10.43494 -0.02970 0.00709 -0.01168 -182.79572 770.07289 -41.66787 0.00482 0.00000 0.00000 0.00000 + C 3.34200 1.39971 10.63627 -0.00347 -0.02994 -0.00504 755.66851 -623.37975 130.33239 -0.00839 0.00000 0.00000 0.00000 + C 4.75812 1.43516 10.51359 0.00799 -0.02200 -0.00540 778.67324 361.02781 102.51948 -0.00768 0.00000 0.00000 0.00000 + C 5.88163 2.28340 -0.52072 0.02479 0.00482 -0.01304 -239.87095 43.49451 -356.66725 -0.01005 0.00000 0.00000 0.00000 + C 0.19603 2.24006 -0.75225 0.04639 0.02845 0.02641 -492.39034 121.35608 -52.10143 -0.00455 0.00000 0.00000 0.00000 + C 6.60973 3.51633 -0.74204 -0.00897 -0.02973 0.02886 159.03251 812.11343 -833.65974 -0.00121 0.00000 0.00000 0.00000 + C -0.48962 3.45576 -0.74328 0.00231 0.05057 -0.01465 -226.10032 -604.41353 -323.41645 -0.00121 0.00000 0.00000 0.00000 + C 2.61346 2.59194 10.69656 0.01655 0.02562 -0.01921 -665.83708 440.06453 -463.01349 0.01899 0.00000 0.00000 0.00000 + C 5.49954 2.65564 10.44001 -0.05345 -0.01733 0.00598 208.48305 -145.32844 365.82990 0.01761 0.00000 0.00000 0.00000 + C 3.30660 3.81237 10.51134 0.01773 0.02277 0.02005 -265.49483 -178.84022 -483.10608 -0.00716 0.00000 0.00000 0.00000 + C 4.73887 3.86219 10.46939 0.00955 0.00299 -0.00386 1391.53692 -99.78659 40.61080 -0.00964 0.00000 0.00000 0.00000 + C 1.59337 -0.18186 -0.49137 0.04173 0.01482 -0.00798 -50.80946 473.18708 -1.78464 0.00256 0.00000 0.00000 0.00000 + C 4.46409 -0.13093 -0.33428 0.03519 0.01180 -0.01151 -8.16173 -441.26683 1063.57585 -0.00358 0.00000 0.00000 0.00000 + C 2.33302 1.07229 -0.36387 0.01065 -0.02157 -0.00291 -835.31954 -429.03175 -850.59534 0.00353 0.00000 0.00000 0.00000 + C 3.76137 1.10810 -0.26946 0.00278 -0.00284 -0.00943 222.93602 384.52764 -223.30378 -0.01335 0.00000 0.00000 0.00000 + C 6.86223 0.14251 10.27636 0.03665 -0.00825 0.04963 237.27250 47.79630 -612.42035 -0.00545 0.00000 0.00000 0.00000 + C 1.21750 0.20167 10.67554 -0.02174 0.00291 -0.02421 -349.01132 -172.77208 799.33527 0.01037 0.00000 0.00000 0.00000 + C 7.59614 1.35904 10.44006 0.00176 0.01604 0.00123 -412.59728 478.65244 -718.33484 -0.00037 0.00000 0.00000 0.00000 + C 0.50112 1.45138 10.64365 -0.00759 -0.02936 -0.01031 -84.39711 575.57017 40.58461 -0.01502 0.00000 0.00000 0.00000 + C 1.66939 2.28318 -0.49831 -0.05113 0.00027 -0.01937 404.01234 1335.69973 395.38990 0.00383 0.00000 0.00000 0.00000 + C 4.48508 2.36350 -0.34727 -0.00407 -0.04358 -0.00001 -1035.20231 -328.67883 -158.03075 0.00849 0.00000 0.00000 0.00000 + C 2.33212 3.51605 -0.47045 0.01986 0.01679 0.01755 -344.89127 -1715.52493 616.75059 -0.00960 0.00000 0.00000 0.00000 + C 3.79007 3.57544 -0.33314 -0.04362 -0.01020 -0.00720 -328.12401 269.42331 531.34249 0.01047 0.00000 0.00000 0.00000 + C 6.87179 2.57746 10.45228 0.04979 0.03493 0.00303 321.42899 -379.63746 -911.89823 0.01291 0.00000 0.00000 0.00000 + C 1.22311 2.67418 10.65337 -0.03074 -0.01999 -0.00272 -511.00603 159.19464 917.43637 0.00963 0.00000 0.00000 0.00000 + C 7.60636 3.83690 10.52672 -0.01754 0.00082 -0.03983 692.40578 -600.13563 453.52432 -0.01662 0.00000 0.00000 0.00000 + C 0.51009 3.89502 10.50850 -0.00762 -0.00586 0.03197 703.14737 -14.60792 585.60353 -0.00259 0.00000 0.00000 0.00000 +32 +time= 793.000 (fs) Energy= -186.52604 (Hartree) Temperature= 418.655 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91852 -0.19323 -0.56424 -0.03276 0.01425 0.00897 -70.60466 -832.30383 -10.94141 0.00470 0.00000 0.00000 0.00000 + C 0.22277 -0.16186 -0.73750 -0.02184 -0.04136 0.01774 -499.29859 546.78066 -891.64075 -0.00926 0.00000 0.00000 0.00000 + C 6.61129 1.01673 -0.59697 -0.02072 0.04199 -0.00353 360.53300 -240.25675 214.65888 0.00001 0.00000 0.00000 0.00000 + C -0.50619 1.05319 -0.70352 0.00208 -0.02767 -0.00791 -348.70696 330.29336 285.11837 0.02018 0.00000 0.00000 0.00000 + C 2.61350 0.13617 10.59094 0.02527 0.02255 0.00976 533.39775 -343.53602 485.86253 0.00094 0.00000 0.00000 0.00000 + C 5.46360 0.18340 10.43404 -0.01669 -0.00197 -0.01259 -305.60337 799.39433 -89.87651 0.00639 0.00000 0.00000 0.00000 + C 3.34942 1.39224 10.63737 -0.01134 -0.01696 -0.00483 741.32015 -747.15321 109.55576 -0.01266 0.00000 0.00000 0.00000 + C 4.76624 1.43786 10.51439 -0.00168 -0.02368 -0.00471 811.71942 270.05061 80.25399 -0.00346 0.00000 0.00000 0.00000 + C 5.88026 2.28404 -0.52482 0.02240 0.00366 -0.01222 -137.38360 63.44156 -410.50134 -0.01525 0.00000 0.00000 0.00000 + C 0.19302 2.24245 -0.75168 0.04872 0.02932 0.02660 -300.61243 238.98964 57.16768 -0.00660 0.00000 0.00000 0.00000 + C 6.61095 3.52322 -0.74919 -0.01219 -0.04278 0.02992 121.94932 689.20404 -714.28948 0.00252 0.00000 0.00000 0.00000 + C -0.49178 3.45181 -0.74712 0.00351 0.05900 -0.01524 -216.55191 -395.31281 -383.90974 0.00076 0.00000 0.00000 0.00000 + C 2.60749 2.59740 10.69113 0.02500 0.01232 -0.01718 -597.42573 545.99781 -542.35134 0.01602 0.00000 0.00000 0.00000 + C 5.49941 2.65347 10.44391 -0.04275 -0.01264 0.00358 -12.51821 -216.96579 390.62007 0.01818 0.00000 0.00000 0.00000 + C 3.30468 3.81153 10.50734 0.02640 0.02148 0.02073 -192.19853 -84.68381 -400.12300 -0.00594 0.00000 0.00000 0.00000 + C 4.75318 3.86131 10.46964 -0.00654 0.00544 -0.00341 1431.00553 -87.41664 24.72878 -0.01312 0.00000 0.00000 0.00000 + C 1.59458 -0.17651 -0.49172 0.03368 0.00433 -0.01039 121.72591 534.44247 -34.71175 -0.00121 0.00000 0.00000 0.00000 + C 4.46546 -0.13485 -0.32412 0.03317 0.01535 -0.01413 137.31513 -392.47228 1016.06630 -0.00653 0.00000 0.00000 0.00000 + C 2.32510 1.06710 -0.37250 0.01991 -0.01092 0.00004 -791.29525 -518.22535 -862.53996 0.00077 0.00000 0.00000 0.00000 + C 3.76372 1.11183 -0.27208 -0.00622 -0.01249 -0.00868 234.42077 372.78297 -262.22686 -0.01236 0.00000 0.00000 0.00000 + C 6.86612 0.14265 10.27229 0.03299 -0.00910 0.05094 388.79407 13.67905 -407.14916 -0.01019 0.00000 0.00000 0.00000 + C 1.21311 0.20006 10.68253 -0.01246 0.00807 -0.02476 -438.91960 -160.74288 699.30799 0.00580 0.00000 0.00000 0.00000 + C 7.59208 1.36449 10.43293 0.00956 0.00757 0.00204 -405.31674 544.98078 -713.19013 0.00340 0.00000 0.00000 0.00000 + C 0.49996 1.45592 10.64363 -0.01035 -0.03541 -0.00965 -115.78177 454.16022 -1.99618 -0.01654 0.00000 0.00000 0.00000 + C 1.67131 2.29654 -0.49516 -0.06029 -0.02763 -0.02064 192.61489 1336.83252 315.35476 0.00687 0.00000 0.00000 0.00000 + C 4.47456 2.35842 -0.34885 0.00767 -0.03506 -0.00085 -1052.01538 -508.84661 -157.99519 0.01040 0.00000 0.00000 0.00000 + C 2.32949 3.49959 -0.46356 0.02437 0.04786 0.01690 -262.79837 -1646.11390 689.37318 -0.00536 0.00000 0.00000 0.00000 + C 3.78499 3.57772 -0.32813 -0.04165 -0.01776 -0.00692 -508.49135 227.23002 501.63021 0.01038 0.00000 0.00000 0.00000 + C 6.87707 2.57510 10.44329 0.04224 0.03975 0.00522 527.28317 -235.22394 -899.28396 0.01498 0.00000 0.00000 0.00000 + C 1.21673 2.67495 10.66243 -0.02230 -0.02055 -0.00462 -638.10100 76.55568 906.25953 0.01342 0.00000 0.00000 0.00000 + C 7.61256 3.83093 10.52961 -0.02090 0.00783 -0.04180 619.88982 -596.73345 288.91297 -0.01941 0.00000 0.00000 0.00000 + C 0.51681 3.89464 10.51568 -0.01612 -0.00471 0.03115 671.65450 -38.82848 717.85576 0.00220 0.00000 0.00000 0.00000 +32 +time= 794.000 (fs) Energy= -186.52157 (Hartree) Temperature= 393.228 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91646 -0.20097 -0.56398 -0.03043 0.02541 0.00991 -206.07170 -773.38419 26.19715 0.00570 0.00000 0.00000 0.00000 + C 0.21688 -0.15810 -0.74568 -0.01274 -0.04390 0.02059 -589.62871 375.78108 -818.25175 -0.01162 0.00000 0.00000 0.00000 + C 6.61404 1.01607 -0.59497 -0.02916 0.04104 -0.00380 274.82909 -66.64407 200.12021 -0.00100 0.00000 0.00000 0.00000 + C -0.50959 1.05535 -0.70099 0.00638 -0.02676 -0.00939 -340.12434 215.88683 252.48626 0.02275 0.00000 0.00000 0.00000 + C 2.61988 0.13367 10.59620 0.01704 0.02473 0.00919 637.84175 -250.30467 526.28017 0.00302 0.00000 0.00000 0.00000 + C 5.45985 0.19132 10.43263 -0.00191 -0.01173 -0.01331 -374.62598 791.24351 -141.85793 0.00731 0.00000 0.00000 0.00000 + C 3.35636 1.38406 10.63826 -0.01786 -0.00378 -0.00477 694.43557 -817.28418 89.64824 -0.01614 0.00000 0.00000 0.00000 + C 4.77429 1.43958 10.51500 -0.01200 -0.02470 -0.00390 804.74501 172.14150 60.84620 0.00118 0.00000 0.00000 0.00000 + C 5.87981 2.28482 -0.52943 0.01882 0.00210 -0.01091 -44.78508 78.57375 -460.95717 -0.01944 0.00000 0.00000 0.00000 + C 0.19203 2.24605 -0.75001 0.04795 0.02836 0.02623 -99.20538 360.20178 167.21632 -0.00869 0.00000 0.00000 0.00000 + C 6.61167 3.52835 -0.75509 -0.01475 -0.05268 0.03043 71.51251 512.29941 -590.51643 0.00580 0.00000 0.00000 0.00000 + C -0.49381 3.45029 -0.75158 0.00451 0.06419 -0.01531 -202.07591 -151.38872 -446.87943 0.00290 0.00000 0.00000 0.00000 + C 2.60255 2.60337 10.68500 0.03101 -0.00030 -0.01478 -494.06292 596.91687 -613.30865 0.01226 0.00000 0.00000 0.00000 + C 5.49752 2.65078 10.44797 -0.02864 -0.00744 0.00103 -189.28959 -269.24084 405.47573 0.01764 0.00000 0.00000 0.00000 + C 3.30385 3.81157 10.50420 0.03333 0.01968 0.02124 -83.05408 4.12631 -314.33773 -0.00438 0.00000 0.00000 0.00000 + C 4.76722 3.86066 10.46975 -0.02165 0.00773 -0.00300 1403.92901 -64.93452 10.70365 -0.01556 0.00000 0.00000 0.00000 + C 1.59719 -0.17099 -0.49249 0.02367 -0.00615 -0.01264 260.94000 552.32417 -77.62843 -0.00480 0.00000 0.00000 0.00000 + C 4.46821 -0.13814 -0.31454 0.02865 0.01682 -0.01648 274.44866 -329.02218 957.70966 -0.00943 0.00000 0.00000 0.00000 + C 2.31801 1.06147 -0.38112 0.02777 0.00077 0.00278 -709.00376 -563.37273 -862.31292 -0.00192 0.00000 0.00000 0.00000 + C 3.76580 1.11504 -0.27507 -0.01414 -0.02244 -0.00780 208.68669 321.13483 -298.04606 -0.01070 0.00000 0.00000 0.00000 + C 6.87137 0.14241 10.27032 0.02709 -0.00866 0.05129 525.17005 -23.95790 -196.49029 -0.01494 0.00000 0.00000 0.00000 + C 1.20821 0.19879 10.68850 -0.00243 0.01220 -0.02487 -490.44893 -127.39570 596.98013 0.00102 0.00000 0.00000 0.00000 + C 7.58843 1.37026 10.42588 0.01728 -0.00135 0.00310 -365.82864 576.26886 -704.67858 0.00724 0.00000 0.00000 0.00000 + C 0.49837 1.45899 10.64321 -0.01274 -0.04016 -0.00907 -158.58700 307.74288 -41.83500 -0.01712 0.00000 0.00000 0.00000 + C 1.67075 2.30877 -0.49286 -0.06737 -0.05494 -0.02149 -56.67402 1222.58554 230.06230 0.00957 0.00000 0.00000 0.00000 + C 4.46435 2.35188 -0.35046 0.01855 -0.02425 -0.00177 -1020.33029 -653.82353 -161.44300 0.01170 0.00000 0.00000 0.00000 + C 2.32787 3.48511 -0.45597 0.02849 0.07677 0.01586 -162.07858 -1448.26045 759.29846 -0.00035 0.00000 0.00000 0.00000 + C 3.77818 3.57925 -0.32340 -0.03643 -0.02431 -0.00653 -680.71281 153.78159 473.08116 0.00951 0.00000 0.00000 0.00000 + C 6.88408 2.57440 10.43451 0.03074 0.04323 0.00714 701.91649 -70.87272 -877.64411 0.01616 0.00000 0.00000 0.00000 + C 1.20942 2.67487 10.67130 -0.01211 -0.02058 -0.00636 -730.30187 -8.42876 887.21087 0.01624 0.00000 0.00000 0.00000 + C 7.61790 3.82529 10.53077 -0.02269 0.01481 -0.04269 533.45056 -564.37097 116.15758 -0.02086 0.00000 0.00000 0.00000 + C 0.52286 3.89405 10.52415 -0.02425 -0.00368 0.02966 604.98420 -58.32276 846.71339 0.00693 0.00000 0.00000 0.00000 +32 +time= 795.000 (fs) Energy= -186.51686 (Hartree) Temperature= 361.758 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.91314 -0.20765 -0.56330 -0.02662 0.03479 0.01052 -331.89411 -668.31146 67.24449 0.00647 0.00000 0.00000 0.00000 + C 0.21045 -0.15616 -0.75301 -0.00349 -0.04413 0.02307 -642.29028 194.27474 -733.07015 -0.01351 0.00000 0.00000 0.00000 + C 6.61558 1.01710 -0.59312 -0.03562 0.03826 -0.00429 154.28133 103.02130 184.44416 -0.00167 0.00000 0.00000 0.00000 + C -0.51273 1.05640 -0.69886 0.01072 -0.02373 -0.01059 -313.76175 105.22062 213.72874 0.02413 0.00000 0.00000 0.00000 + C 2.62696 0.13219 10.60184 0.00815 0.02589 0.00849 708.28883 -148.07262 564.33830 0.00479 0.00000 0.00000 0.00000 + C 5.45603 0.19874 10.43066 0.01327 -0.02164 -0.01373 -382.53493 742.75648 -196.84646 0.00766 0.00000 0.00000 0.00000 + C 3.36257 1.37573 10.63896 -0.02274 0.00884 -0.00480 620.57784 -832.92044 69.99613 -0.01864 0.00000 0.00000 0.00000 + C 4.78184 1.44028 10.51545 -0.02208 -0.02495 -0.00310 755.11904 70.00460 44.78332 0.00585 0.00000 0.00000 0.00000 + C 5.88014 2.28570 -0.53449 0.01438 0.00029 -0.00924 33.02315 87.24672 -506.02830 -0.02240 0.00000 0.00000 0.00000 + C 0.19302 2.25083 -0.74725 0.04417 0.02565 0.02527 99.05549 477.46261 275.70782 -0.01044 0.00000 0.00000 0.00000 + C 6.61177 3.53129 -0.75974 -0.01671 -0.05861 0.03050 10.53117 294.47998 -464.66141 0.00834 0.00000 0.00000 0.00000 + C -0.49564 3.45143 -0.75669 0.00538 0.06590 -0.01484 -183.41183 113.98827 -510.11016 0.00499 0.00000 0.00000 0.00000 + C 2.59889 2.60932 10.67825 0.03444 -0.01144 -0.01207 -365.83280 595.67031 -674.36755 0.00795 0.00000 0.00000 0.00000 + C 5.49444 2.64778 10.45206 -0.01290 -0.00198 -0.00161 -307.70802 -299.99635 409.77030 0.01616 0.00000 0.00000 0.00000 + C 3.30439 3.81242 10.50193 0.03826 0.01748 0.02155 54.76994 85.49921 -226.47211 -0.00270 0.00000 0.00000 0.00000 + C 4.78037 3.86033 10.46973 -0.03501 0.00968 -0.00263 1314.43464 -32.96670 -1.66511 -0.01697 0.00000 0.00000 0.00000 + C 1.60078 -0.16572 -0.49379 0.01293 -0.01611 -0.01446 358.78525 526.88565 -129.82561 -0.00776 0.00000 0.00000 0.00000 + C 4.47214 -0.14074 -0.30564 0.02177 0.01621 -0.01853 392.91881 -259.50239 889.63625 -0.01213 0.00000 0.00000 0.00000 + C 2.31207 1.05587 -0.38963 0.03382 0.01238 0.00529 -594.19155 -560.18726 -850.75981 -0.00403 0.00000 0.00000 0.00000 + C 3.76731 1.11733 -0.27837 -0.02042 -0.03193 -0.00681 150.22411 228.36293 -330.25939 -0.00855 0.00000 0.00000 0.00000 + C 6.87775 0.14181 10.27048 0.01974 -0.00709 0.05061 637.19284 -59.75859 15.61499 -0.01932 0.00000 0.00000 0.00000 + C 1.20320 0.19802 10.69344 0.00747 0.01497 -0.02454 -500.50099 -76.94263 494.20017 -0.00369 0.00000 0.00000 0.00000 + C 7.58548 1.37596 10.41896 0.02431 -0.01008 0.00436 -294.36697 570.67216 -691.81720 0.01083 0.00000 0.00000 0.00000 + C 0.49626 1.46041 10.64242 -0.01435 -0.04324 -0.00853 -211.24882 141.70126 -79.28117 -0.01671 0.00000 0.00000 0.00000 + C 1.66739 2.31872 -0.49145 -0.07091 -0.07744 -0.02184 -335.19978 995.43536 141.27703 0.01143 0.00000 0.00000 0.00000 + C 4.45492 2.34434 -0.35215 0.02795 -0.01214 -0.00268 -943.64939 -754.09836 -168.70831 0.01238 0.00000 0.00000 0.00000 + C 2.32742 3.47380 -0.44772 0.03051 0.09985 0.01438 -44.27748 -1130.84690 824.94602 0.00458 0.00000 0.00000 0.00000 + C 3.76987 3.57979 -0.31894 -0.02811 -0.02917 -0.00607 -831.32949 53.25638 446.13403 0.00818 0.00000 0.00000 0.00000 + C 6.89237 2.57547 10.42603 0.01682 0.04482 0.00879 828.99462 107.86754 -848.05775 0.01650 0.00000 0.00000 0.00000 + C 1.20162 2.67393 10.67991 -0.00093 -0.02002 -0.00801 -780.38845 -93.51591 860.98158 0.01791 0.00000 0.00000 0.00000 + C 7.62229 3.82026 10.53017 -0.02292 0.02160 -0.04239 439.65905 -503.13879 -60.27362 -0.02097 0.00000 0.00000 0.00000 + C 0.52790 3.89332 10.53384 -0.03130 -0.00278 0.02758 504.73052 -73.54772 969.40078 0.01134 0.00000 0.00000 0.00000 +32 +time= 796.000 (fs) Energy= -186.51353 (Hartree) Temperature= 333.939 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.90872 -0.21289 -0.56220 -0.02140 0.04159 0.01063 -441.94622 -524.46841 110.76607 0.00697 0.00000 0.00000 0.00000 + C 0.20389 -0.15604 -0.75939 0.00510 -0.04195 0.02507 -656.72116 11.80608 -637.66286 -0.01469 0.00000 0.00000 0.00000 + C 6.61565 1.01971 -0.59145 -0.03949 0.03394 -0.00499 7.02069 261.17402 166.76830 -0.00195 0.00000 0.00000 0.00000 + C -0.51543 1.05647 -0.69716 0.01455 -0.01901 -0.01143 -269.42038 7.10433 170.00565 0.02413 0.00000 0.00000 0.00000 + C 2.63438 0.13178 10.60784 -0.00079 0.02580 0.00764 741.99022 -41.06295 599.49264 0.00622 0.00000 0.00000 0.00000 + C 5.45275 0.20528 10.42812 0.02757 -0.03107 -0.01373 -327.65724 653.26148 -253.56571 0.00756 0.00000 0.00000 0.00000 + C 3.36783 1.36777 10.63946 -0.02591 0.02047 -0.00501 526.54697 -796.39891 50.17733 -0.02003 0.00000 0.00000 0.00000 + C 4.78848 1.43995 10.51577 -0.03104 -0.02432 -0.00235 663.84579 -33.18303 32.02870 0.01017 0.00000 0.00000 0.00000 + C 5.88107 2.28658 -0.53993 0.00933 -0.00162 -0.00720 92.46576 88.41258 -544.18639 -0.02395 0.00000 0.00000 0.00000 + C 0.19584 2.25666 -0.74345 0.03751 0.02140 0.02373 281.68420 583.49283 380.23841 -0.01146 0.00000 0.00000 0.00000 + C 6.61119 3.53181 -0.76312 -0.01812 -0.06010 0.03021 -58.53696 52.12723 -338.51031 0.00988 0.00000 0.00000 0.00000 + C -0.49725 3.45530 -0.76240 0.00600 0.06393 -0.01382 -161.15057 386.43990 -571.43021 0.00683 0.00000 0.00000 0.00000 + C 2.59665 2.61481 10.67101 0.03557 -0.02056 -0.00907 -223.42705 548.37512 -724.21560 0.00337 0.00000 0.00000 0.00000 + C 5.49083 2.64470 10.45610 0.00262 0.00348 -0.00424 -361.05300 -308.18398 403.13763 0.01396 0.00000 0.00000 0.00000 + C 3.30652 3.81400 10.50056 0.04096 0.01502 0.02169 212.97330 157.77154 -137.34261 -0.00112 0.00000 0.00000 0.00000 + C 4.79206 3.86040 10.46961 -0.04604 0.01103 -0.00233 1169.69041 7.04156 -12.49695 -0.01740 0.00000 0.00000 0.00000 + C 1.60490 -0.16112 -0.49569 0.00270 -0.02508 -0.01566 412.23587 460.26918 -189.56074 -0.00978 0.00000 0.00000 0.00000 + C 4.47697 -0.14266 -0.29751 0.01289 0.01384 -0.02026 482.92806 -192.49814 813.06207 -0.01446 0.00000 0.00000 0.00000 + C 2.30753 1.05078 -0.39792 0.03763 0.02281 0.00742 -454.37101 -509.02108 -828.83418 -0.00525 0.00000 0.00000 0.00000 + C 3.76796 1.11829 -0.28195 -0.02468 -0.04002 -0.00570 65.80996 96.34916 -358.36619 -0.00613 0.00000 0.00000 0.00000 + C 6.88493 0.14092 10.27273 0.01162 -0.00455 0.04887 718.79805 -89.09030 224.88999 -0.02300 0.00000 0.00000 0.00000 + C 1.19850 0.19787 10.69737 0.01648 0.01603 -0.02382 -469.62876 -15.05584 392.79580 -0.00810 0.00000 0.00000 0.00000 + C 7.58354 1.38125 10.41222 0.02997 -0.01783 0.00582 -193.86717 528.96112 -673.76591 0.01386 0.00000 0.00000 0.00000 + C 0.49355 1.46004 10.64127 -0.01481 -0.04437 -0.00797 -270.55915 -37.08019 -114.49202 -0.01532 0.00000 0.00000 0.00000 + C 1.66111 2.32548 -0.49094 -0.06891 -0.09132 -0.02156 -628.38790 675.22962 51.01079 0.01208 0.00000 0.00000 0.00000 + C 4.44663 2.33629 -0.35395 0.03540 0.00002 -0.00347 -828.09709 -804.32371 -179.72872 0.01235 0.00000 0.00000 0.00000 + C 2.32824 3.46662 -0.43887 0.02831 0.11358 0.01234 81.84722 -718.02135 884.44173 0.00860 0.00000 0.00000 0.00000 + C 3.76039 3.57911 -0.31472 -0.01708 -0.03191 -0.00556 -947.56599 -67.36545 421.08875 0.00683 0.00000 0.00000 0.00000 + C 6.90136 2.57841 10.41791 0.00209 0.04394 0.01011 898.52889 293.16019 -811.65711 0.01609 0.00000 0.00000 0.00000 + C 1.19378 2.67217 10.68819 0.01039 -0.01898 -0.00957 -784.22090 -176.31788 827.92164 0.01836 0.00000 0.00000 0.00000 + C 7.62574 3.81612 10.52781 -0.02176 0.02804 -0.04096 344.91043 -413.84014 -235.47756 -0.01977 0.00000 0.00000 0.00000 + C 0.53166 3.89247 10.54467 -0.03668 -0.00205 0.02497 375.33472 -85.06459 1083.46757 0.01515 0.00000 0.00000 0.00000 +32 +time= 797.000 (fs) Energy= -186.51296 (Hartree) Temperature= 320.286 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.90341 -0.21642 -0.56065 -0.01494 0.04527 0.01023 -530.43857 -352.53501 154.75776 0.00714 0.00000 0.00000 0.00000 + C 0.19753 -0.15766 -0.76473 0.01263 -0.03730 0.02644 -635.62858 -161.64852 -533.98843 -0.01493 0.00000 0.00000 0.00000 + C 6.61409 1.02372 -0.58999 -0.04025 0.02832 -0.00595 -156.23008 401.47993 146.17728 -0.00186 0.00000 0.00000 0.00000 + C -0.51752 1.05576 -0.69593 0.01724 -0.01319 -0.01193 -209.26327 -71.49347 122.77566 0.02263 0.00000 0.00000 0.00000 + C 2.64177 0.13244 10.61415 -0.00920 0.02440 0.00660 738.71868 65.58977 631.10320 0.00729 0.00000 0.00000 0.00000 + C 5.45061 0.21052 10.42502 0.03973 -0.03928 -0.01320 -213.65862 524.77190 -310.31815 0.00715 0.00000 0.00000 0.00000 + C 3.37203 1.36065 10.63976 -0.02747 0.03076 -0.00527 419.43262 -711.77467 29.48511 -0.02019 0.00000 0.00000 0.00000 + C 4.79383 1.43861 10.51599 -0.03799 -0.02277 -0.00179 535.49572 -133.76539 22.33922 0.01375 0.00000 0.00000 0.00000 + C 5.88238 2.28740 -0.54567 0.00382 -0.00350 -0.00486 131.04613 81.70751 -573.92859 -0.02396 0.00000 0.00000 0.00000 + C 0.20020 2.26338 -0.73866 0.02812 0.01594 0.02154 436.77685 671.97049 478.36562 -0.01142 0.00000 0.00000 0.00000 + C 6.60985 3.52985 -0.76526 -0.01889 -0.05690 0.02966 -133.46170 -196.39262 -213.57042 0.01028 0.00000 0.00000 0.00000 + C -0.49861 3.46181 -0.76869 0.00614 0.05826 -0.01221 -136.33774 650.73272 -628.53759 0.00824 0.00000 0.00000 0.00000 + C 2.59589 2.61944 10.66340 0.03478 -0.02736 -0.00591 -76.35175 463.35122 -761.70679 -0.00124 0.00000 0.00000 0.00000 + C 5.48733 2.64176 10.45995 0.01641 0.00851 -0.00674 -350.21569 -293.81935 385.63856 0.01124 0.00000 0.00000 0.00000 + C 3.31035 3.81620 10.50008 0.04134 0.01245 0.02173 382.33511 219.83864 -47.63984 0.00017 0.00000 0.00000 0.00000 + C 4.80186 3.86093 10.46939 -0.05425 0.01152 -0.00207 979.35638 52.60511 -22.10085 -0.01695 0.00000 0.00000 0.00000 + C 1.60914 -0.15755 -0.49823 -0.00608 -0.03235 -0.01611 423.39964 356.55764 -254.29247 -0.01073 0.00000 0.00000 0.00000 + C 4.48233 -0.14402 -0.29022 0.00247 0.01011 -0.02159 536.20879 -135.29384 729.33319 -0.01620 0.00000 0.00000 0.00000 + C 2.30454 1.04663 -0.40590 0.03890 0.03106 0.00919 -298.78637 -414.74822 -798.12732 -0.00550 0.00000 0.00000 0.00000 + C 3.76760 1.11760 -0.28577 -0.02664 -0.04579 -0.00465 -36.23489 -69.15272 -381.90864 -0.00365 0.00000 0.00000 0.00000 + C 6.89260 0.13984 10.27700 0.00337 -0.00128 0.04609 766.83706 -107.94400 426.99071 -0.02568 0.00000 0.00000 0.00000 + C 1.19449 0.19838 10.70031 0.02403 0.01522 -0.02275 -401.47593 51.18312 294.34237 -0.01201 0.00000 0.00000 0.00000 + C 7.58284 1.38580 10.40573 0.03357 -0.02376 0.00739 -69.95271 455.22966 -649.65831 0.01603 0.00000 0.00000 0.00000 + C 0.49024 1.45784 10.63980 -0.01388 -0.04339 -0.00740 -331.80580 -220.56179 -147.43619 -0.01296 0.00000 0.00000 0.00000 + C 1.65198 2.32845 -0.49132 -0.05997 -0.09430 -0.02042 -913.29066 297.65769 -38.12101 0.01142 0.00000 0.00000 0.00000 + C 4.43982 2.32825 -0.35589 0.04042 0.01091 -0.00409 -681.74663 -804.26590 -194.06708 0.01152 0.00000 0.00000 0.00000 + C 2.33023 3.46414 -0.42952 0.02060 0.11598 0.00953 198.90552 -248.45150 935.48284 0.01114 0.00000 0.00000 0.00000 + C 3.75021 3.57712 -0.31074 -0.00383 -0.03244 -0.00495 -1018.19460 -199.33195 398.12880 0.00587 0.00000 0.00000 0.00000 + C 6.91043 2.58315 10.41022 -0.01199 0.04011 0.01110 907.19547 474.82020 -769.83315 0.01501 0.00000 0.00000 0.00000 + C 1.18637 2.66962 10.69608 0.02098 -0.01747 -0.01113 -741.24604 -254.80690 788.36967 0.01763 0.00000 0.00000 0.00000 + C 7.62829 3.81314 10.52376 -0.01945 0.03385 -0.03845 254.93187 -297.93705 -404.80212 -0.01735 0.00000 0.00000 0.00000 + C 0.53389 3.89153 10.55654 -0.03984 -0.00149 0.02204 223.67979 -93.57270 1186.74694 0.01813 0.00000 0.00000 0.00000 +32 +time= 798.000 (fs) Energy= -186.51558 (Hartree) Temperature= 327.158 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.89749 -0.21807 -0.55868 -0.00752 0.04578 0.00932 -592.19230 -165.36977 197.05801 0.00693 0.00000 0.00000 0.00000 + C 0.19170 -0.16082 -0.76897 0.01892 -0.03020 0.02721 -583.40767 -315.88176 -424.68742 -0.01407 0.00000 0.00000 0.00000 + C 6.61086 1.02891 -0.58878 -0.03772 0.02158 -0.00713 -322.63104 518.56195 121.58377 -0.00147 0.00000 0.00000 0.00000 + C -0.51890 1.05450 -0.69519 0.01834 -0.00688 -0.01204 -137.96595 -126.03894 73.42415 0.01958 0.00000 0.00000 0.00000 + C 2.64878 0.13410 10.62073 -0.01668 0.02167 0.00540 700.70863 166.45408 658.39086 0.00798 0.00000 0.00000 0.00000 + C 5.45012 0.21415 10.42137 0.04888 -0.04548 -0.01215 -49.37481 362.37218 -364.90877 0.00649 0.00000 0.00000 0.00000 + C 3.37509 1.35481 10.63984 -0.02763 0.03950 -0.00561 305.88613 -584.58674 7.66939 -0.01907 0.00000 0.00000 0.00000 + C 4.79761 1.43633 10.51614 -0.04209 -0.02042 -0.00146 378.46189 -227.92408 14.94280 0.01625 0.00000 0.00000 0.00000 + C 5.88385 2.28807 -0.55161 -0.00205 -0.00517 -0.00232 146.84575 67.23682 -594.02033 -0.02237 0.00000 0.00000 0.00000 + C 0.20573 2.27076 -0.73299 0.01612 0.00969 0.01862 553.07438 737.84764 567.39947 -0.01019 0.00000 0.00000 0.00000 + C 6.60774 3.52553 -0.76617 -0.01886 -0.04921 0.02884 -211.53254 -431.66769 -90.93623 0.00954 0.00000 0.00000 0.00000 + C -0.49972 3.47072 -0.77548 0.00557 0.04898 -0.01003 -110.94892 891.58108 -679.02246 0.00911 0.00000 0.00000 0.00000 + C 2.59656 2.62294 10.65553 0.03265 -0.03170 -0.00265 67.45739 350.20466 -786.14056 -0.00563 0.00000 0.00000 0.00000 + C 5.48450 2.63917 10.46353 0.02728 0.01273 -0.00902 -282.33615 -258.65904 357.74773 0.00820 0.00000 0.00000 0.00000 + C 3.31588 3.81891 10.50050 0.03934 0.00992 0.02164 553.26743 271.28506 42.19270 0.00105 0.00000 0.00000 0.00000 + C 4.80941 3.86193 10.46908 -0.05935 0.01104 -0.00185 755.05683 100.21405 -30.65139 -0.01569 0.00000 0.00000 0.00000 + C 1.61312 -0.15533 -0.50144 -0.01275 -0.03719 -0.01579 398.26313 222.80681 -320.89306 -0.01071 0.00000 0.00000 0.00000 + C 4.48779 -0.14495 -0.28382 -0.00877 0.00553 -0.02255 546.43435 -93.50075 640.05777 -0.01717 0.00000 0.00000 0.00000 + C 2.30316 1.04377 -0.41350 0.03734 0.03629 0.01044 -137.94165 -286.33468 -760.16055 -0.00502 0.00000 0.00000 0.00000 + C 3.76614 1.11501 -0.28978 -0.02615 -0.04833 -0.00360 -146.37634 -258.48229 -401.14311 -0.00135 0.00000 0.00000 0.00000 + C 6.90041 0.13871 10.28317 -0.00450 0.00254 0.04231 780.79132 -113.24824 617.52631 -0.02716 0.00000 0.00000 0.00000 + C 1.19147 0.19952 10.70231 0.02977 0.01246 -0.02133 -302.10101 114.09343 200.26533 -0.01525 0.00000 0.00000 0.00000 + C 7.58353 1.38937 10.39954 0.03463 -0.02728 0.00904 68.85838 356.99803 -619.12840 0.01716 0.00000 0.00000 0.00000 + C 0.48634 1.45384 10.63802 -0.01129 -0.04020 -0.00675 -389.17168 -399.97196 -178.03019 -0.00971 0.00000 0.00000 0.00000 + C 1.64036 2.32753 -0.49254 -0.04385 -0.08672 -0.01817 -1161.23800 -92.23848 -122.57860 0.00977 0.00000 0.00000 0.00000 + C 4.43467 2.32066 -0.35800 0.04273 0.01945 -0.00448 -514.62033 -759.16466 -210.98138 0.00983 0.00000 0.00000 0.00000 + C 2.33307 3.46645 -0.41977 0.00744 0.10737 0.00592 284.11041 231.06875 974.87483 0.01206 0.00000 0.00000 0.00000 + C 3.73987 3.57379 -0.30697 0.01087 -0.03090 -0.00430 -1034.02130 -333.48739 377.67060 0.00551 0.00000 0.00000 0.00000 + C 6.91901 2.58956 10.40298 -0.02427 0.03317 0.01172 857.62349 640.65055 -723.96754 0.01335 0.00000 0.00000 0.00000 + C 1.17982 2.66635 10.70350 0.03003 -0.01555 -0.01270 -654.48341 -327.05797 742.34839 0.01577 0.00000 0.00000 0.00000 + C 7.63004 3.81156 10.51813 -0.01628 0.03874 -0.03494 174.53068 -158.00104 -563.76546 -0.01381 0.00000 0.00000 0.00000 + C 0.53448 3.89053 10.56932 -0.04042 -0.00116 0.01884 58.97293 -99.75961 1277.86333 0.02008 0.00000 0.00000 0.00000 +32 +time= 799.000 (fs) Energy= -186.52067 (Hartree) Temperature= 353.541 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.89126 -0.21783 -0.55632 0.00036 0.04338 0.00799 -623.26536 23.90464 235.53689 0.00631 0.00000 0.00000 0.00000 + C 0.18665 -0.16522 -0.77210 0.02399 -0.02071 0.02734 -505.13541 -440.76711 -312.23105 -0.01207 0.00000 0.00000 0.00000 + C 6.60608 1.03499 -0.58786 -0.03199 0.01386 -0.00848 -478.53008 607.76920 92.02689 -0.00089 0.00000 0.00000 0.00000 + C -0.51952 1.05295 -0.69496 0.01763 -0.00061 -0.01179 -62.12139 -154.50697 23.57140 0.01505 0.00000 0.00000 0.00000 + C 2.65510 0.13666 10.62754 -0.02287 0.01780 0.00401 631.77075 256.04986 680.66556 0.00825 0.00000 0.00000 0.00000 + C 5.45165 0.21589 10.41722 0.05431 -0.04895 -0.01049 152.74763 174.33106 -415.18248 0.00562 0.00000 0.00000 0.00000 + C 3.37700 1.35059 10.63968 -0.02663 0.04629 -0.00599 191.68064 -421.29747 -15.56319 -0.01666 0.00000 0.00000 0.00000 + C 4.79966 1.43321 10.51623 -0.04280 -0.01741 -0.00147 204.46260 -312.35150 8.83411 0.01745 0.00000 0.00000 0.00000 + C 5.88523 2.28853 -0.55765 -0.00816 -0.00653 0.00034 138.40019 45.87046 -603.65485 -0.01921 0.00000 0.00000 0.00000 + C 0.21193 2.27854 -0.72655 0.00178 0.00302 0.01496 619.77711 777.89714 644.32276 -0.00789 0.00000 0.00000 0.00000 + C 6.60484 3.51918 -0.76589 -0.01778 -0.03753 0.02775 -289.45581 -635.14088 28.24992 0.00776 0.00000 0.00000 0.00000 + C -0.50060 3.48166 -0.78268 0.00399 0.03637 -0.00730 -87.87779 1094.08764 -720.55204 0.00940 0.00000 0.00000 0.00000 + C 2.59859 2.62513 10.64756 0.02963 -0.03352 0.00061 202.50385 219.14828 -797.16628 -0.00962 0.00000 0.00000 0.00000 + C 5.48281 2.63711 10.46673 0.03449 0.01567 -0.01098 -169.51251 -206.03762 320.40712 0.00505 0.00000 0.00000 0.00000 + C 3.32304 3.82204 10.50182 0.03501 0.00757 0.02148 715.96510 312.30900 131.62091 0.00148 0.00000 0.00000 0.00000 + C 4.81450 3.86339 10.46870 -0.06102 0.00949 -0.00168 509.72726 145.86221 -38.37008 -0.01368 0.00000 0.00000 0.00000 + C 1.61658 -0.15464 -0.50530 -0.01705 -0.03894 -0.01469 345.58059 69.02756 -386.23234 -0.00992 0.00000 0.00000 0.00000 + C 4.49290 -0.14566 -0.27835 -0.02011 0.00061 -0.02314 510.19333 -70.63319 546.77515 -0.01719 0.00000 0.00000 0.00000 + C 2.30333 1.04241 -0.42067 0.03306 0.03794 0.01117 16.49519 -136.29692 -717.06945 -0.00419 0.00000 0.00000 0.00000 + C 3.76359 1.11043 -0.29394 -0.02327 -0.04711 -0.00264 -254.47463 -458.29726 -416.06771 0.00056 0.00000 0.00000 0.00000 + C 6.90803 0.13768 10.29110 -0.01165 0.00673 0.03765 762.23698 -102.74888 792.41463 -0.02734 0.00000 0.00000 0.00000 + C 1.18968 0.20118 10.70343 0.03353 0.00783 -0.01964 -178.98729 165.61977 112.00200 -0.01774 0.00000 0.00000 0.00000 + C 7.58565 1.39182 10.39372 0.03292 -0.02804 0.01063 212.05695 244.19763 -581.79623 0.01723 0.00000 0.00000 0.00000 + C 0.48199 1.44817 10.63596 -0.00697 -0.03487 -0.00597 -435.79735 -566.19215 -205.99912 -0.00572 0.00000 0.00000 0.00000 + C 1.62694 2.32302 -0.49452 -0.02180 -0.07109 -0.01480 -1342.50497 -450.79323 -197.76981 0.00769 0.00000 0.00000 0.00000 + C 4.43129 2.31387 -0.36029 0.04229 0.02479 -0.00463 -337.92528 -678.77610 -229.57481 0.00725 0.00000 0.00000 0.00000 + C 2.33622 3.47320 -0.40978 -0.00932 0.09028 0.00153 314.89125 674.98720 999.27642 0.01160 0.00000 0.00000 0.00000 + C 3.72998 3.56917 -0.30337 0.02608 -0.02765 -0.00363 -989.05062 -461.26636 359.84820 0.00575 0.00000 0.00000 0.00000 + C 6.92658 2.59734 10.39622 -0.03401 0.02349 0.01202 757.29625 777.78978 -675.54863 0.01118 0.00000 0.00000 0.00000 + C 1.17452 2.66244 10.71040 0.03697 -0.01323 -0.01427 -530.29887 -391.33878 689.77905 0.01290 0.00000 0.00000 0.00000 + C 7.63111 3.81158 10.51104 -0.01258 0.04229 -0.03059 107.27439 2.14193 -708.27058 -0.00932 0.00000 0.00000 0.00000 + C 0.53340 3.88949 10.58288 -0.03824 -0.00107 0.01543 -108.12271 -104.54894 1355.71764 0.02092 0.00000 0.00000 0.00000 +32 +time= 800.000 (fs) Energy= -186.52677 (Hartree) Temperature= 391.754 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.88504 -0.21580 -0.55364 0.00815 0.03858 0.00638 -621.76469 203.22545 268.48849 0.00526 0.00000 0.00000 0.00000 + C 0.18259 -0.17049 -0.77409 0.02793 -0.00923 0.02688 -405.93975 -526.40708 -199.29374 -0.00904 0.00000 0.00000 0.00000 + C 6.59997 1.04164 -0.58729 -0.02358 0.00535 -0.00993 -610.75145 665.06561 56.88624 -0.00028 0.00000 0.00000 0.00000 + C -0.51941 1.05138 -0.69521 0.01522 0.00527 -0.01119 10.81140 -157.03880 -25.25019 0.00925 0.00000 0.00000 0.00000 + C 2.66047 0.13996 10.63451 -0.02755 0.01309 0.00249 537.23870 329.63360 697.14941 0.00805 0.00000 0.00000 0.00000 + C 5.45542 0.21561 10.41263 0.05556 -0.04933 -0.00825 377.30363 -28.08121 -458.63994 0.00456 0.00000 0.00000 0.00000 + C 3.37782 1.34829 10.63928 -0.02476 0.05092 -0.00641 81.62688 -229.91689 -40.40995 -0.01304 0.00000 0.00000 0.00000 + C 4.79993 1.42937 10.51626 -0.03987 -0.01398 -0.00183 27.53561 -384.34026 2.66171 0.01723 0.00000 0.00000 0.00000 + C 5.88628 2.28872 -0.56367 -0.01440 -0.00750 0.00305 104.69914 18.84357 -602.34183 -0.01467 0.00000 0.00000 0.00000 + C 0.21820 2.28645 -0.71949 -0.01436 -0.00364 0.01057 627.17607 790.37314 706.07742 -0.00481 0.00000 0.00000 0.00000 + C 6.60121 3.51128 -0.76446 -0.01548 -0.02268 0.02631 -362.93447 -790.31926 142.87790 0.00517 0.00000 0.00000 0.00000 + C -0.50132 3.49411 -0.79019 0.00131 0.02091 -0.00411 -71.37194 1244.45429 -750.82900 0.00914 0.00000 0.00000 0.00000 + C 2.60184 2.62594 10.63962 0.02610 -0.03296 0.00381 325.03068 80.52804 -794.75764 -0.01304 0.00000 0.00000 0.00000 + C 5.48254 2.63570 10.46948 0.03775 0.01707 -0.01263 -26.88373 -141.27849 274.92017 0.00195 0.00000 0.00000 0.00000 + C 3.33165 3.82547 10.50402 0.02839 0.00549 0.02125 860.72795 343.57939 220.34033 0.00147 0.00000 0.00000 0.00000 + C 4.81708 3.86524 10.46824 -0.05918 0.00699 -0.00154 257.45451 185.09049 -45.39446 -0.01099 0.00000 0.00000 0.00000 + C 1.61933 -0.15556 -0.50977 -0.01908 -0.03714 -0.01293 275.11808 -91.98712 -447.07945 -0.00861 0.00000 0.00000 0.00000 + C 4.49717 -0.14634 -0.27384 -0.03068 -0.00434 -0.02342 427.07399 -68.13250 451.00731 -0.01621 0.00000 0.00000 0.00000 + C 2.30486 1.04261 -0.42738 0.02636 0.03588 0.01141 153.22192 20.53223 -670.96130 -0.00345 0.00000 0.00000 0.00000 + C 3.76009 1.10390 -0.29821 -0.01835 -0.04212 -0.00180 -350.67508 -653.10593 -427.09433 0.00196 0.00000 0.00000 0.00000 + C 6.91517 0.13693 10.30058 -0.01783 0.01101 0.03221 714.08782 -74.94719 947.98364 -0.02617 0.00000 0.00000 0.00000 + C 1.18928 0.20315 10.70374 0.03527 0.00161 -0.01765 -40.34557 197.96071 30.71044 -0.01939 0.00000 0.00000 0.00000 + C 7.58914 1.39310 10.38834 0.02849 -0.02618 0.01217 348.20713 128.23915 -537.94080 0.01633 0.00000 0.00000 0.00000 + C 0.47734 1.44107 10.63365 -0.00098 -0.02772 -0.00509 -464.58884 -710.40190 -230.77889 -0.00118 0.00000 0.00000 0.00000 + C 1.61261 2.31558 -0.49711 0.00378 -0.05090 -0.01044 -1432.59685 -744.74899 -259.06389 0.00580 0.00000 0.00000 0.00000 + C 4.42966 2.30811 -0.36278 0.03921 0.02673 -0.00448 -163.04665 -576.29328 -248.79378 0.00396 0.00000 0.00000 0.00000 + C 2.33899 3.48368 -0.39972 -0.02672 0.06797 -0.00328 276.39615 1048.25254 1005.50301 0.01017 0.00000 0.00000 0.00000 + C 3.72117 3.56342 -0.29992 0.04048 -0.02315 -0.00300 -881.17719 -575.59696 344.75267 0.00637 0.00000 0.00000 0.00000 + C 6.93275 2.60609 10.38996 -0.04075 0.01182 0.01201 616.69846 874.89427 -625.95653 0.00859 0.00000 0.00000 0.00000 + C 1.17074 2.65797 10.71670 0.04145 -0.01058 -0.01585 -377.42500 -446.06923 630.67208 0.00916 0.00000 0.00000 0.00000 + C 7.63166 3.81335 10.50269 -0.00864 0.04407 -0.02557 55.29495 176.96368 -834.86094 -0.00417 0.00000 0.00000 0.00000 + C 0.53074 3.88840 10.59707 -0.03341 -0.00128 0.01178 -266.20188 -108.97108 1419.41581 0.02064 0.00000 0.00000 0.00000 +32 +time= 801.000 (fs) Energy= -186.53225 (Hartree) Temperature= 431.053 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.87916 -0.21217 -0.55069 0.01516 0.03202 0.00471 -588.03741 362.72775 294.75658 0.00382 0.00000 0.00000 0.00000 + C 0.17968 -0.17613 -0.77497 0.03085 0.00380 0.02591 -290.43572 -564.57556 -88.26400 -0.00524 0.00000 0.00000 0.00000 + C 6.59289 1.04851 -0.58713 -0.01327 -0.00364 -0.01134 -708.22068 687.18716 15.69637 0.00028 0.00000 0.00000 0.00000 + C -0.51867 1.05003 -0.69593 0.01139 0.01045 -0.01029 73.74714 -135.23830 -71.64819 0.00257 0.00000 0.00000 0.00000 + C 2.66470 0.14379 10.64158 -0.03051 0.00797 0.00081 423.34716 383.73703 707.32973 0.00731 0.00000 0.00000 0.00000 + C 5.46149 0.21329 10.40770 0.05248 -0.04647 -0.00548 607.06234 -232.04561 -492.85132 0.00330 0.00000 0.00000 0.00000 + C 3.37761 1.34810 10.63861 -0.02225 0.05301 -0.00681 -20.71101 -19.39847 -67.01739 -0.00837 0.00000 0.00000 0.00000 + C 4.79856 1.42494 10.51621 -0.03345 -0.01041 -0.00254 -137.27974 -442.12667 -5.03434 0.01559 0.00000 0.00000 0.00000 + C 5.88673 2.28859 -0.56957 -0.02040 -0.00801 0.00567 45.19801 -12.18382 -589.84312 -0.00908 0.00000 0.00000 0.00000 + C 0.22388 2.29420 -0.71199 -0.03128 -0.00994 0.00566 567.81376 775.30408 749.66904 -0.00136 0.00000 0.00000 0.00000 + C 6.59694 3.50244 -0.76194 -0.01202 -0.00571 0.02451 -426.92647 -884.09162 251.52075 0.00206 0.00000 0.00000 0.00000 + C -0.50198 3.50742 -0.79787 -0.00247 0.00340 -0.00054 -65.94325 1330.89651 -767.93305 0.00849 0.00000 0.00000 0.00000 + C 2.60617 2.62538 10.63182 0.02228 -0.03008 0.00690 432.98310 -55.73216 -779.14419 -0.01577 0.00000 0.00000 0.00000 + C 5.48383 2.63499 10.47171 0.03713 0.01684 -0.01393 129.20057 -70.69587 222.57983 -0.00095 0.00000 0.00000 0.00000 + C 3.34143 3.82913 10.50710 0.01966 0.00374 0.02088 978.14662 366.27999 308.06476 0.00112 0.00000 0.00000 0.00000 + C 4.81721 3.86738 10.46772 -0.05376 0.00367 -0.00146 12.78797 213.98243 -51.88727 -0.00767 0.00000 0.00000 0.00000 + C 1.62129 -0.15801 -0.51478 -0.01927 -0.03173 -0.01068 196.25216 -245.56134 -500.65981 -0.00690 0.00000 0.00000 0.00000 + C 4.50017 -0.14720 -0.27030 -0.03969 -0.00905 -0.02338 300.23140 -86.06868 354.05992 -0.01423 0.00000 0.00000 0.00000 + C 2.30748 1.04430 -0.43362 0.01784 0.03039 0.01120 262.23182 168.88263 -623.89616 -0.00309 0.00000 0.00000 0.00000 + C 3.75582 1.09563 -0.30256 -0.01182 -0.03379 -0.00110 -426.51816 -827.24639 -434.66537 0.00283 0.00000 0.00000 0.00000 + C 6.92158 0.13664 10.31139 -0.02274 0.01518 0.02616 640.40497 -29.43223 1081.04079 -0.02373 0.00000 0.00000 0.00000 + C 1.19033 0.20520 10.70332 0.03507 -0.00572 -0.01536 105.50708 204.61974 -42.36777 -0.02016 0.00000 0.00000 0.00000 + C 7.59380 1.39330 10.38346 0.02168 -0.02201 0.01355 466.02048 19.99859 -487.73759 0.01467 0.00000 0.00000 0.00000 + C 0.47265 1.43282 10.63113 0.00650 -0.01914 -0.00404 -468.60811 -824.99810 -251.95294 0.00366 0.00000 0.00000 0.00000 + C 1.59844 2.30602 -0.50014 0.02995 -0.02931 -0.00554 -1416.94393 -955.20158 -302.33612 0.00448 0.00000 0.00000 0.00000 + C 4.42965 2.30345 -0.36545 0.03385 0.02550 -0.00411 -0.92652 -465.80116 -267.42740 0.00020 0.00000 0.00000 0.00000 + C 2.34064 3.49697 -0.38980 -0.04158 0.04340 -0.00807 165.92626 1329.25757 991.80992 0.00815 0.00000 0.00000 0.00000 + C 3.71403 3.55670 -0.29660 0.05252 -0.01775 -0.00255 -713.76519 -671.30299 332.20996 0.00702 0.00000 0.00000 0.00000 + C 6.93723 2.61533 10.38420 -0.04436 -0.00061 0.01183 448.22247 923.76553 -576.41142 0.00564 0.00000 0.00000 0.00000 + C 1.16868 2.65308 10.72235 0.04335 -0.00774 -0.01741 -206.03329 -489.82999 565.01168 0.00471 0.00000 0.00000 0.00000 + C 7.63186 3.81694 10.49329 -0.00487 0.04358 -0.02003 19.58497 359.17262 -940.68076 0.00128 0.00000 0.00000 0.00000 + C 0.52670 3.88726 10.61175 -0.02619 -0.00179 0.00785 -404.31880 -114.28109 1468.00889 0.01936 0.00000 0.00000 0.00000 +32 +time= 802.000 (fs) Energy= -186.53589 (Hartree) Temperature= 461.774 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.87391 -0.20722 -0.54755 0.02075 0.02437 0.00310 -525.31892 495.10425 314.09624 0.00207 0.00000 0.00000 0.00000 + C 0.17805 -0.18162 -0.77479 0.03270 0.01736 0.02444 -162.85358 -548.87924 18.73341 -0.00108 0.00000 0.00000 0.00000 + C 6.58526 1.05523 -0.58744 -0.00196 -0.01268 -0.01264 -763.05402 672.12210 -31.32439 0.00072 0.00000 0.00000 0.00000 + C -0.51747 1.04911 -0.69707 0.00665 0.01474 -0.00912 120.87343 -92.02229 -114.33232 -0.00444 0.00000 0.00000 0.00000 + C 2.66767 0.14796 10.64869 -0.03161 0.00294 -0.00095 297.24481 416.69693 710.53691 0.00600 0.00000 0.00000 0.00000 + C 5.46973 0.20905 10.40255 0.04518 -0.04060 -0.00223 824.07143 -424.19502 -515.64357 0.00186 0.00000 0.00000 0.00000 + C 3.37648 1.35010 10.63765 -0.01926 0.05224 -0.00721 -112.69731 199.76651 -95.31717 -0.00293 0.00000 0.00000 0.00000 + C 4.79581 1.42009 10.51605 -0.02406 -0.00687 -0.00357 -275.53811 -485.18293 -15.65230 0.01266 0.00000 0.00000 0.00000 + C 5.88634 2.28814 -0.57524 -0.02574 -0.00800 0.00810 -39.10278 -45.32203 -566.54269 -0.00285 0.00000 0.00000 0.00000 + C 0.22827 2.30154 -0.70426 -0.04733 -0.01561 0.00050 438.50331 734.20339 772.95291 0.00200 0.00000 0.00000 0.00000 + C 6.59218 3.49336 -0.75842 -0.00762 0.01210 0.02235 -476.58980 -907.68824 352.73204 -0.00126 0.00000 0.00000 0.00000 + C -0.50274 3.52086 -0.80557 -0.00709 -0.01495 0.00328 -76.13735 1344.93785 -770.29530 0.00761 0.00000 0.00000 0.00000 + C 2.61142 2.62358 10.62432 0.01822 -0.02510 0.00988 525.12829 -180.09801 -750.73510 -0.01775 0.00000 0.00000 0.00000 + C 5.48666 2.63498 10.47336 0.03296 0.01503 -0.01488 282.75581 -1.08298 164.84612 -0.00347 0.00000 0.00000 0.00000 + C 3.35202 3.83295 10.51105 0.00902 0.00231 0.02040 1059.43847 381.75663 394.28444 0.00052 0.00000 0.00000 0.00000 + C 4.81511 3.86967 10.46714 -0.04489 -0.00012 -0.00145 -209.45556 229.16894 -58.04364 -0.00380 0.00000 0.00000 0.00000 + C 1.62246 -0.16178 -0.52023 -0.01833 -0.02311 -0.00812 116.60256 -376.77398 -544.94428 -0.00485 0.00000 0.00000 0.00000 + C 4.50153 -0.14843 -0.26773 -0.04628 -0.01340 -0.02320 136.17210 -123.47275 257.26260 -0.01142 0.00000 0.00000 0.00000 + C 2.31084 1.04724 -0.43940 0.00844 0.02227 0.01059 336.01807 294.53740 -577.70864 -0.00319 0.00000 0.00000 0.00000 + C 3.75107 1.08596 -0.30695 -0.00448 -0.02301 -0.00054 -475.36557 -966.97563 -439.34073 0.00330 0.00000 0.00000 0.00000 + C 6.92704 0.13697 10.32328 -0.02625 0.01902 0.01974 546.40437 33.31612 1189.08655 -0.02011 0.00000 0.00000 0.00000 + C 1.19284 0.20701 10.70226 0.03306 -0.01356 -0.01281 250.52816 180.95599 -106.00020 -0.02002 0.00000 0.00000 0.00000 + C 7.59935 1.39259 10.37914 0.01306 -0.01617 0.01477 555.67184 -71.02791 -431.85261 0.01249 0.00000 0.00000 0.00000 + C 0.46824 1.42378 10.62844 0.01510 -0.00972 -0.00290 -441.71216 -904.13125 -268.76977 0.00852 0.00000 0.00000 0.00000 + C 1.58551 2.29526 -0.50339 0.05376 -0.00849 -0.00052 -1293.10277 -1076.37185 -325.38012 0.00380 0.00000 0.00000 0.00000 + C 4.43104 2.29985 -0.36830 0.02680 0.02176 -0.00352 139.07165 -360.36890 -284.54527 -0.00364 0.00000 0.00000 0.00000 + C 2.34059 3.51206 -0.38022 -0.05111 0.01853 -0.01240 -5.94518 1508.69945 958.31331 0.00591 0.00000 0.00000 0.00000 + C 3.70907 3.54926 -0.29338 0.06058 -0.01186 -0.00227 -496.59836 -744.71072 321.55523 0.00731 0.00000 0.00000 0.00000 + C 6.93988 2.62454 10.37892 -0.04473 -0.01251 0.01150 264.84950 921.23186 -527.62793 0.00245 0.00000 0.00000 0.00000 + C 1.16842 2.64786 10.72728 0.04285 -0.00473 -0.01883 -26.76744 -521.85813 492.90704 -0.00022 0.00000 0.00000 0.00000 + C 7.63185 3.82234 10.48305 -0.00156 0.04049 -0.01415 -0.51176 539.36277 -1023.60056 0.00657 0.00000 0.00000 0.00000 + C 0.52157 3.88604 10.62675 -0.01715 -0.00258 0.00361 -512.58314 -121.69832 1500.34980 0.01722 0.00000 0.00000 0.00000 +32 +time= 803.000 (fs) Energy= -186.53716 (Hartree) Temperature= 478.036 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86951 -0.20126 -0.54428 0.02437 0.01615 0.00174 -439.49175 595.84693 326.79369 0.00015 0.00000 0.00000 0.00000 + C 0.17778 -0.18639 -0.77359 0.03321 0.03028 0.02258 -27.63040 -477.09912 119.66507 0.00298 0.00000 0.00000 0.00000 + C 6.57755 1.06143 -0.58828 0.00932 -0.02117 -0.01373 -771.09394 619.67366 -83.72056 0.00107 0.00000 0.00000 0.00000 + C -0.51598 1.04880 -0.69859 0.00150 0.01806 -0.00772 148.39587 -31.07943 -152.16066 -0.01112 0.00000 0.00000 0.00000 + C 2.66934 0.15225 10.65575 -0.03077 -0.00156 -0.00275 166.60709 428.85272 706.50407 0.00413 0.00000 0.00000 0.00000 + C 5.47984 0.20313 10.39730 0.03401 -0.03239 0.00138 1010.90714 -592.07378 -524.97847 0.00029 0.00000 0.00000 0.00000 + C 3.37456 1.35426 10.63640 -0.01588 0.04838 -0.00755 -192.29230 415.72943 -125.24486 0.00294 0.00000 0.00000 0.00000 + C 4.79206 1.41496 10.51574 -0.01254 -0.00350 -0.00477 -374.98296 -513.61102 -30.51860 0.00866 0.00000 0.00000 0.00000 + C 5.88488 2.28736 -0.58057 -0.02983 -0.00740 0.01020 -145.48315 -78.41053 -533.16283 0.00352 0.00000 0.00000 0.00000 + C 0.23070 2.30824 -0.69651 -0.06031 -0.02045 -0.00451 242.86789 669.66153 774.88140 0.00489 0.00000 0.00000 0.00000 + C 6.58710 3.48478 -0.75396 -0.00274 0.02936 0.01995 -508.06833 -857.69076 445.02764 -0.00447 0.00000 0.00000 0.00000 + C -0.50379 3.53370 -0.81314 -0.01197 -0.03263 0.00723 -105.41201 1283.12396 -756.86745 0.00665 0.00000 0.00000 0.00000 + C 2.61743 2.62074 10.61722 0.01391 -0.01821 0.01266 600.48383 -283.86691 -710.02687 -0.01895 0.00000 0.00000 0.00000 + C 5.49085 2.63559 10.47439 0.02576 0.01193 -0.01549 419.08972 61.04188 103.21533 -0.00544 0.00000 0.00000 0.00000 + C 3.36299 3.83686 10.51583 -0.00308 0.00117 0.01974 1096.76324 391.27753 478.49554 -0.00025 0.00000 0.00000 0.00000 + C 4.81116 3.87196 10.46650 -0.03292 -0.00407 -0.00152 -395.03097 228.65633 -64.16896 0.00045 0.00000 0.00000 0.00000 + C 1.62286 -0.16650 -0.52601 -0.01700 -0.01196 -0.00553 40.85886 -472.34018 -578.64947 -0.00240 0.00000 0.00000 0.00000 + C 4.50098 -0.15022 -0.26612 -0.04979 -0.01723 -0.02295 -55.11766 -178.89253 161.20426 -0.00807 0.00000 0.00000 0.00000 + C 2.31455 1.05111 -0.44474 -0.00084 0.01256 0.00975 370.97411 386.61855 -534.04666 -0.00361 0.00000 0.00000 0.00000 + C 3.74613 1.07534 -0.31137 0.00293 -0.01087 -0.00010 -493.84197 -1062.10577 -441.70403 0.00348 0.00000 0.00000 0.00000 + C 6.93142 0.13809 10.33599 -0.02805 0.02220 0.01313 437.93329 111.92594 1270.57760 -0.01544 0.00000 0.00000 0.00000 + C 1.19671 0.20826 10.70067 0.02950 -0.02126 -0.01008 387.25406 124.87508 -159.07885 -0.01898 0.00000 0.00000 0.00000 + C 7.60545 1.39121 10.37543 0.00341 -0.00930 0.01583 609.69824 -137.90146 -370.88916 0.01000 0.00000 0.00000 0.00000 + C 0.46445 1.41434 10.62563 0.02426 -0.00007 -0.00169 -379.24225 -944.31350 -280.88793 0.01310 0.00000 0.00000 0.00000 + C 1.57481 2.28415 -0.50667 0.07246 0.01042 0.00406 -1070.79579 -1111.49000 -327.63803 0.00351 0.00000 0.00000 0.00000 + C 4.43354 2.29714 -0.37129 0.01871 0.01628 -0.00274 249.90734 -270.40138 -299.22736 -0.00719 0.00000 0.00000 0.00000 + C 2.33841 3.52791 -0.37115 -0.05374 -0.00569 -0.01592 -217.20146 1585.30525 906.91397 0.00371 0.00000 0.00000 0.00000 + C 3.70660 3.54132 -0.29026 0.06351 -0.00566 -0.00224 -246.07197 -793.76781 312.05425 0.00690 0.00000 0.00000 0.00000 + C 6.94068 2.63323 10.37412 -0.04201 -0.02260 0.01108 79.95238 869.51072 -480.20301 -0.00081 0.00000 0.00000 0.00000 + C 1.16992 2.64244 10.73143 0.04021 -0.00174 -0.02010 150.43230 -541.44519 414.92853 -0.00536 0.00000 0.00000 0.00000 + C 7.63178 3.82940 10.47223 0.00109 0.03463 -0.00814 -6.90360 706.75041 -1082.24893 0.01127 0.00000 0.00000 0.00000 + C 0.51574 3.88472 10.64191 -0.00697 -0.00359 -0.00095 -583.46485 -132.36055 1515.16136 0.01440 0.00000 0.00000 0.00000 +32 +time= 804.000 (fs) Energy= -186.53613 (Hartree) Temperature= 478.486 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86613 -0.19464 -0.54094 0.02566 0.00781 0.00070 -338.68465 662.61557 333.86446 -0.00177 0.00000 0.00000 0.00000 + C 0.17887 -0.18991 -0.77146 0.03197 0.04115 0.02034 109.69766 -351.93253 212.93411 0.00643 0.00000 0.00000 0.00000 + C 6.57022 1.06675 -0.58969 0.01960 -0.02844 -0.01456 -732.52112 532.13658 -140.60630 0.00139 0.00000 0.00000 0.00000 + C -0.51444 1.04923 -0.70044 -0.00349 0.02028 -0.00620 154.62656 43.59133 -184.20076 -0.01681 0.00000 0.00000 0.00000 + C 2.66973 0.15647 10.66270 -0.02810 -0.00520 -0.00459 39.43056 422.38141 695.00630 0.00180 0.00000 0.00000 0.00000 + C 5.49136 0.19587 10.39210 0.01968 -0.02257 0.00517 1151.56970 -725.99751 -519.38032 -0.00133 0.00000 0.00000 0.00000 + C 3.37198 1.36041 10.63483 -0.01194 0.04133 -0.00781 -257.93178 615.77062 -156.55975 0.00885 0.00000 0.00000 0.00000 + C 4.78779 1.40968 10.51524 0.00002 -0.00028 -0.00612 -426.78843 -528.07125 -50.35486 0.00385 0.00000 0.00000 0.00000 + C 5.88220 2.28627 -0.58548 -0.03206 -0.00622 0.01183 -268.79172 -109.01867 -491.11231 0.00948 0.00000 0.00000 0.00000 + C 0.23063 2.31409 -0.68895 -0.06813 -0.02446 -0.00899 -6.46354 585.09383 756.13954 0.00702 0.00000 0.00000 0.00000 + C 6.58190 3.47742 -0.74869 0.00198 0.04479 0.01740 -519.37919 -736.30479 527.42352 -0.00735 0.00000 0.00000 0.00000 + C -0.50534 3.54518 -0.82041 -0.01636 -0.04796 0.01124 -154.88515 1148.18743 -727.08781 0.00569 0.00000 0.00000 0.00000 + C 2.62401 2.61715 10.61064 0.00928 -0.00967 0.01523 658.04664 -359.14909 -657.79301 -0.01934 0.00000 0.00000 0.00000 + C 5.49611 2.63670 10.47478 0.01622 0.00785 -0.01579 525.61406 110.34685 39.05442 -0.00672 0.00000 0.00000 0.00000 + C 3.37383 3.84083 10.52143 -0.01614 0.00029 0.01893 1084.06252 396.10228 560.02019 -0.00114 0.00000 0.00000 0.00000 + C 4.80585 3.87408 10.46580 -0.01843 -0.00785 -0.00165 -531.09064 211.81466 -70.56019 0.00484 0.00000 0.00000 0.00000 + C 1.62257 -0.17172 -0.53203 -0.01584 0.00083 -0.00307 -29.39272 -521.79899 -601.60991 0.00051 0.00000 0.00000 0.00000 + C 4.49837 -0.15272 -0.26545 -0.04980 -0.02035 -0.02270 -260.95851 -250.13201 66.21137 -0.00449 0.00000 0.00000 0.00000 + C 2.31823 1.05550 -0.44968 -0.00913 0.00235 0.00879 367.55116 438.55668 -493.85316 -0.00412 0.00000 0.00000 0.00000 + C 3.74131 1.06427 -0.31579 0.00962 0.00154 0.00024 -481.68678 -1107.06083 -442.23337 0.00351 0.00000 0.00000 0.00000 + C 6.93464 0.14013 10.34923 -0.02805 0.02451 0.00654 321.99449 203.69112 1324.74619 -0.00986 0.00000 0.00000 0.00000 + C 1.20180 0.20863 10.69866 0.02448 -0.02810 -0.00719 509.27054 36.98206 -200.86597 -0.01708 0.00000 0.00000 0.00000 + C 7.61169 1.38945 10.37238 -0.00631 -0.00197 0.01679 623.84972 -176.34142 -305.52752 0.00734 0.00000 0.00000 0.00000 + C 0.46166 1.40489 10.62275 0.03328 0.00917 -0.00052 -278.88993 -944.61163 -287.99729 0.01709 0.00000 0.00000 0.00000 + C 1.56709 2.27346 -0.50978 0.08390 0.02705 0.00775 -771.16285 -1068.41207 -310.94567 0.00317 0.00000 0.00000 0.00000 + C 4.43681 2.29511 -0.37440 0.01022 0.00984 -0.00183 327.28786 -203.11116 -310.68285 -0.01007 0.00000 0.00000 0.00000 + C 2.33402 3.54353 -0.36274 -0.04918 -0.02884 -0.01851 -439.34695 1561.75702 840.96530 0.00171 0.00000 0.00000 0.00000 + C 3.70677 3.53315 -0.28724 0.06081 0.00070 -0.00242 16.55536 -817.18779 302.68888 0.00570 0.00000 0.00000 0.00000 + C 6.93974 2.64099 10.36977 -0.03640 -0.03008 0.01058 -93.68867 776.05760 -434.50541 -0.00394 0.00000 0.00000 0.00000 + C 1.17309 2.63696 10.73475 0.03587 0.00115 -0.02112 316.70988 -548.65910 331.71027 -0.01039 0.00000 0.00000 0.00000 + C 7.63176 3.83790 10.46107 0.00297 0.02620 -0.00213 -2.36100 849.90477 -1116.01785 0.01496 0.00000 0.00000 0.00000 + C 0.50961 3.88324 10.65702 0.00358 -0.00480 -0.00575 -612.24306 -147.20095 1511.12977 0.01107 0.00000 0.00000 0.00000 +32 +time= 805.000 (fs) Energy= -186.53333 (Hartree) Temperature= 465.342 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86380 -0.18769 -0.53757 0.02457 -0.00034 0.00006 -232.56552 694.91103 336.69651 -0.00349 0.00000 0.00000 0.00000 + C 0.18129 -0.19173 -0.76849 0.02852 0.04866 0.01774 241.91695 -181.78993 296.96541 0.00889 0.00000 0.00000 0.00000 + C 6.56371 1.07089 -0.59170 0.02806 -0.03378 -0.01507 -651.44440 414.55857 -200.86961 0.00175 0.00000 0.00000 0.00000 + C -0.51303 1.05051 -0.70253 -0.00796 0.02135 -0.00460 140.23090 127.43774 -209.91597 -0.02095 0.00000 0.00000 0.00000 + C 2.66897 0.16048 10.66946 -0.02372 -0.00778 -0.00631 -76.73267 400.86930 675.96599 -0.00079 0.00000 0.00000 0.00000 + C 5.50369 0.18767 10.38712 0.00312 -0.01198 0.00894 1232.98232 -819.34418 -498.09784 -0.00285 0.00000 0.00000 0.00000 + C 3.36891 1.36828 10.63294 -0.00740 0.03127 -0.00794 -307.28863 786.66020 -188.90757 0.01440 0.00000 0.00000 0.00000 + C 4.78352 1.40438 10.51448 0.01236 0.00277 -0.00745 -426.67311 -529.23331 -75.71968 -0.00147 0.00000 0.00000 0.00000 + C 5.87818 2.28492 -0.58990 -0.03181 -0.00447 0.01294 -401.30996 -134.75653 -442.29054 0.01455 0.00000 0.00000 0.00000 + C 0.22775 2.31893 -0.68176 -0.06933 -0.02759 -0.01268 -288.11521 483.97017 718.87640 0.00831 0.00000 0.00000 0.00000 + C 6.57679 3.47191 -0.74270 0.00596 0.05719 0.01483 -511.16973 -551.12299 599.30667 -0.00970 0.00000 0.00000 0.00000 + C -0.50756 3.55468 -0.82722 -0.01942 -0.05935 0.01519 -222.49126 949.88379 -680.70357 0.00468 0.00000 0.00000 0.00000 + C 2.63097 2.61316 10.60469 0.00422 0.00023 0.01757 696.45983 -399.14120 -594.88782 -0.01888 0.00000 0.00000 0.00000 + C 5.50203 2.63813 10.47452 0.00506 0.00314 -0.01579 592.68247 142.77773 -26.29184 -0.00721 0.00000 0.00000 0.00000 + C 3.38400 3.84480 10.52781 -0.02936 -0.00044 0.01788 1017.36944 397.27373 638.19322 -0.00212 0.00000 0.00000 0.00000 + C 4.79978 3.87587 10.46502 -0.00241 -0.01117 -0.00186 -607.27375 179.34852 -77.46633 0.00905 0.00000 0.00000 0.00000 + C 1.62162 -0.17690 -0.53817 -0.01510 0.01419 -0.00086 -94.87016 -518.38464 -614.38166 0.00392 0.00000 0.00000 0.00000 + C 4.49370 -0.15607 -0.26573 -0.04621 -0.02254 -0.02252 -466.84031 -334.27024 -27.73139 -0.00100 0.00000 0.00000 0.00000 + C 2.32152 1.05998 -0.45425 -0.01567 -0.00751 0.00783 329.81489 448.25839 -457.56787 -0.00443 0.00000 0.00000 0.00000 + C 3.73689 1.05326 -0.32021 0.01501 0.01329 0.00048 -441.86806 -1100.70271 -441.31661 0.00338 0.00000 0.00000 0.00000 + C 6.93670 0.14318 10.36275 -0.02614 0.02566 0.00023 206.05049 305.03039 1351.69186 -0.00357 0.00000 0.00000 0.00000 + C 1.20791 0.20784 10.69635 0.01828 -0.03355 -0.00423 610.50184 -79.20749 -230.68802 -0.01438 0.00000 0.00000 0.00000 + C 7.61767 1.38760 10.37002 -0.01517 0.00532 0.01766 597.80463 -184.49322 -236.18761 0.00461 0.00000 0.00000 0.00000 + C 0.46024 1.39582 10.61985 0.04136 0.01749 0.00049 -141.26591 -906.69500 -290.20437 0.02021 0.00000 0.00000 0.00000 + C 1.56285 2.26390 -0.51257 0.08681 0.04146 0.01033 -424.23819 -956.58574 -278.97269 0.00238 0.00000 0.00000 0.00000 + C 4.44051 2.29349 -0.37758 0.00185 0.00308 -0.00081 369.56258 -162.43204 -318.30710 -0.01198 0.00000 0.00000 0.00000 + C 2.32759 3.55796 -0.35510 -0.03850 -0.05059 -0.02011 -642.66183 1442.50600 764.36541 -0.00014 0.00000 0.00000 0.00000 + C 3.70945 3.52500 -0.28431 0.05293 0.00706 -0.00280 268.01190 -814.30584 292.60694 0.00384 0.00000 0.00000 0.00000 + C 6.93730 2.64751 10.36587 -0.02830 -0.03446 0.01000 -244.15356 651.69946 -390.84910 -0.00670 0.00000 0.00000 0.00000 + C 1.17774 2.63152 10.73719 0.03032 0.00382 -0.02184 465.06098 -543.90915 244.32688 -0.01503 0.00000 0.00000 0.00000 + C 7.63186 3.84749 10.44982 0.00414 0.01572 0.00371 9.92808 958.22799 -1124.90652 0.01733 0.00000 0.00000 0.00000 + C 0.50364 3.88157 10.67189 0.01368 -0.00611 -0.01066 -597.41505 -167.03881 1487.26843 0.00741 0.00000 0.00000 0.00000 +32 +time= 806.000 (fs) Energy= -186.52948 (Hartree) Temperature= 442.864 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86249 -0.18075 -0.53421 0.02131 -0.00807 -0.00030 -130.94079 693.49095 336.87957 -0.00484 0.00000 0.00000 0.00000 + C 0.18489 -0.19154 -0.76479 0.02252 0.05185 0.01476 359.86380 19.39398 370.25487 0.01011 0.00000 0.00000 0.00000 + C 6.55835 1.07364 -0.59433 0.03413 -0.03662 -0.01523 -535.40093 274.88204 -263.23776 0.00216 0.00000 0.00000 0.00000 + C -0.51196 1.05266 -0.70482 -0.01166 0.02120 -0.00300 107.36544 215.69585 -228.96818 -0.02317 0.00000 0.00000 0.00000 + C 2.66722 0.16417 10.67596 -0.01791 -0.00928 -0.00800 -174.77211 368.70978 649.83622 -0.00338 0.00000 0.00000 0.00000 + C 5.51615 0.17898 10.38251 -0.01459 -0.00134 0.01250 1245.91366 -868.87729 -461.16715 -0.00410 0.00000 0.00000 0.00000 + C 3.36553 1.37744 10.63073 -0.00209 0.01862 -0.00795 -337.85689 915.92546 -221.78013 0.01921 0.00000 0.00000 0.00000 + C 4.77977 1.39921 10.51342 0.02339 0.00567 -0.00862 -375.52245 -517.76989 -106.55632 -0.00701 0.00000 0.00000 0.00000 + C 5.87285 2.28339 -0.59379 -0.02866 -0.00222 0.01350 -532.81289 -153.22097 -388.85235 0.01832 0.00000 0.00000 0.00000 + C 0.22200 2.32263 -0.67510 -0.06361 -0.02983 -0.01553 -574.73562 369.88015 666.40708 0.00884 0.00000 0.00000 0.00000 + C 6.57193 3.46876 -0.73609 0.00873 0.06561 0.01238 -486.49269 -314.68926 660.59194 -0.01141 0.00000 0.00000 0.00000 + C -0.51059 3.56172 -0.83340 -0.02051 -0.06563 0.01907 -302.77452 704.47781 -617.93694 0.00350 0.00000 0.00000 0.00000 + C 2.63811 2.60918 10.59947 -0.00123 0.01108 0.01963 713.92562 -398.17251 -522.29722 -0.01758 0.00000 0.00000 0.00000 + C 5.50817 2.63968 10.47360 -0.00681 -0.00180 -0.01551 613.63528 155.76214 -91.61273 -0.00690 0.00000 0.00000 0.00000 + C 3.39296 3.84875 10.53493 -0.04172 -0.00097 0.01661 896.00946 395.43392 712.05567 -0.00319 0.00000 0.00000 0.00000 + C 4.79361 3.87720 10.46417 0.01379 -0.01388 -0.00211 -617.19251 133.17583 -85.19543 0.01276 0.00000 0.00000 0.00000 + C 1.62005 -0.18150 -0.54435 -0.01457 0.02696 0.00110 -157.25598 -459.70568 -617.97251 0.00770 0.00000 0.00000 0.00000 + C 4.48712 -0.16034 -0.26694 -0.03923 -0.02348 -0.02235 -657.86126 -427.46753 -120.89868 0.00217 0.00000 0.00000 0.00000 + C 2.32417 1.06415 -0.45850 -0.02004 -0.01626 0.00700 265.05531 417.20001 -425.23967 -0.00428 0.00000 0.00000 0.00000 + C 3.73310 1.04280 -0.32460 0.01869 0.02362 0.00064 -379.76113 -1045.77172 -439.36441 0.00308 0.00000 0.00000 0.00000 + C 6.93768 0.14729 10.37628 -0.02249 0.02545 -0.00567 97.98937 411.12596 1352.57926 0.00316 0.00000 0.00000 0.00000 + C 1.21477 0.20566 10.69387 0.01113 -0.03711 -0.00129 686.10706 -217.94267 -248.21491 -0.01097 0.00000 0.00000 0.00000 + C 7.62302 1.38598 10.36838 -0.02223 0.01218 0.01858 535.12270 -162.51894 -163.21177 0.00186 0.00000 0.00000 0.00000 + C 0.46054 1.38748 10.61697 0.04769 0.02439 0.00122 29.77401 -834.36793 -288.22786 0.02221 0.00000 0.00000 0.00000 + C 1.56220 2.25604 -0.51493 0.08134 0.05373 0.01183 -65.29293 -785.14956 -236.30526 0.00088 0.00000 0.00000 0.00000 + C 4.44428 2.29199 -0.38080 -0.00592 -0.00361 0.00026 377.25984 -149.69559 -321.70843 -0.01276 0.00000 0.00000 0.00000 + C 2.31957 3.57029 -0.34829 -0.02369 -0.07026 -0.02097 -801.82931 1233.34416 681.16991 -0.00195 0.00000 0.00000 0.00000 + C 3.71432 3.51715 -0.28150 0.04092 0.01309 -0.00328 486.89956 -785.13814 280.99748 0.00165 0.00000 0.00000 0.00000 + C 6.93369 2.65260 10.36237 -0.01831 -0.03581 0.00935 -361.11549 509.23519 -349.53698 -0.00884 0.00000 0.00000 0.00000 + C 1.18364 2.62624 10.73873 0.02400 0.00621 -0.02222 590.43089 -528.13473 153.95990 -0.01898 0.00000 0.00000 0.00000 + C 7.63213 3.85772 10.43872 0.00474 0.00408 0.00930 27.09094 1023.20583 -1109.60661 0.01819 0.00000 0.00000 0.00000 + C 0.49823 3.87965 10.68632 0.02265 -0.00748 -0.01556 -540.82544 -192.31664 1443.15936 0.00356 0.00000 0.00000 0.00000 +32 +time= 807.000 (fs) Energy= -186.52536 (Hartree) Temperature= 416.010 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86206 -0.17415 -0.53085 0.01639 -0.01518 -0.00042 -42.80236 660.12694 335.63825 -0.00568 0.00000 0.00000 0.00000 + C 0.18942 -0.18920 -0.76047 0.01399 0.05045 0.01141 453.01642 233.74784 431.25507 0.01012 0.00000 0.00000 0.00000 + C 6.55441 1.07488 -0.59759 0.03746 -0.03659 -0.01506 -394.25098 123.46542 -326.21373 0.00257 0.00000 0.00000 0.00000 + C -0.51137 1.05570 -0.70724 -0.01444 0.01976 -0.00143 59.19362 303.35357 -241.40594 -0.02339 0.00000 0.00000 0.00000 + C 2.66473 0.16747 10.68213 -0.01099 -0.00982 -0.00953 -248.80806 330.33367 616.72812 -0.00568 0.00000 0.00000 0.00000 + C 5.52800 0.17024 10.37841 -0.03214 0.00872 0.01564 1185.60417 -874.42386 -409.51112 -0.00490 0.00000 0.00000 0.00000 + C 3.36207 1.38737 10.62818 0.00405 0.00417 -0.00782 -346.45700 992.90351 -254.67218 0.02293 0.00000 0.00000 0.00000 + C 4.77698 1.39426 10.51200 0.03213 0.00836 -0.00952 -278.79590 -494.32722 -142.19249 -0.01242 0.00000 0.00000 0.00000 + C 5.86634 2.28176 -0.59712 -0.02249 0.00037 0.01352 -651.27592 -162.39644 -333.03685 0.02054 0.00000 0.00000 0.00000 + C 0.21363 2.32509 -0.66908 -0.05200 -0.03094 -0.01763 -837.72598 246.53923 602.16383 0.00885 0.00000 0.00000 0.00000 + C 6.56742 3.46833 -0.72897 0.00998 0.06946 0.01008 -450.38292 -43.42631 711.74378 -0.01242 0.00000 0.00000 0.00000 + C -0.51447 3.56605 -0.83879 -0.01931 -0.06634 0.02283 -387.53045 433.12985 -539.12193 0.00202 0.00000 0.00000 0.00000 + C 2.64520 2.60565 10.59506 -0.00695 0.02231 0.02139 708.86512 -352.38458 -441.16095 -0.01541 0.00000 0.00000 0.00000 + C 5.51403 2.64117 10.47204 -0.01850 -0.00666 -0.01505 585.50199 148.28942 -155.76480 -0.00584 0.00000 0.00000 0.00000 + C 3.40020 3.85267 10.54274 -0.05196 -0.00145 0.01515 723.55812 391.39868 780.72691 -0.00438 0.00000 0.00000 0.00000 + C 4.78800 3.87796 10.46323 0.02857 -0.01591 -0.00237 -560.15799 75.79317 -93.93254 0.01563 0.00000 0.00000 0.00000 + C 1.61787 -0.18498 -0.55049 -0.01376 0.03776 0.00293 -217.45742 -348.25407 -613.46070 0.01158 0.00000 0.00000 0.00000 + C 4.47892 -0.16559 -0.26907 -0.02946 -0.02290 -0.02212 -820.03481 -524.57582 -213.32757 0.00488 0.00000 0.00000 0.00000 + C 2.32600 1.06765 -0.46247 -0.02209 -0.02335 0.00631 182.22890 349.94733 -396.33269 -0.00354 0.00000 0.00000 0.00000 + C 3.73007 1.03332 -0.32897 0.02042 0.03199 0.00070 -302.44287 -948.13396 -436.72581 0.00252 0.00000 0.00000 0.00000 + C 6.93773 0.15245 10.38957 -0.01732 0.02370 -0.01101 5.01733 516.33888 1329.13338 0.01001 0.00000 0.00000 0.00000 + C 1.22209 0.20194 10.69133 0.00332 -0.03850 0.00161 732.16325 -371.38246 -253.55256 -0.00701 0.00000 0.00000 0.00000 + C 7.62745 1.38485 10.36752 -0.02667 0.01837 0.01959 443.25904 -112.16852 -86.39421 -0.00084 0.00000 0.00000 0.00000 + C 0.46281 1.38014 10.61414 0.05147 0.02959 0.00157 226.96829 -733.55237 -283.20119 0.02291 0.00000 0.00000 0.00000 + C 1.56491 2.25041 -0.51680 0.06899 0.06365 0.01242 271.03566 -563.00202 -187.40865 -0.00130 0.00000 0.00000 0.00000 + C 4.44781 2.29035 -0.38401 -0.01285 -0.00981 0.00139 352.83003 -164.61438 -320.64953 -0.01240 0.00000 0.00000 0.00000 + C 2.31058 3.57972 -0.34234 -0.00730 -0.08662 -0.02131 -899.75786 942.84870 594.44870 -0.00390 0.00000 0.00000 0.00000 + C 3.72088 3.50984 -0.27883 0.02629 0.01835 -0.00385 656.13205 -731.03097 267.42628 -0.00043 0.00000 0.00000 0.00000 + C 6.92932 2.65621 10.35926 -0.00718 -0.03452 0.00855 -436.78627 361.15229 -310.89940 -0.01019 0.00000 0.00000 0.00000 + C 1.19054 2.62121 10.73935 0.01737 0.00819 -0.02225 689.70672 -502.47281 62.08445 -0.02200 0.00000 0.00000 0.00000 + C 7.63260 3.86812 10.42801 0.00499 -0.00772 0.01467 46.73137 1040.05187 -1071.18835 0.01752 0.00000 0.00000 0.00000 + C 0.49376 3.87742 10.70011 0.02988 -0.00882 -0.02038 -447.14531 -223.27459 1378.80444 -0.00032 0.00000 0.00000 0.00000 +32 +time= 808.000 (fs) Energy= -186.52173 (Hartree) Temperature= 389.877 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86231 -0.16818 -0.52751 0.01039 -0.02143 -0.00045 24.98173 597.34513 333.89754 -0.00593 0.00000 0.00000 0.00000 + C 0.19453 -0.18478 -0.75569 0.00339 0.04488 0.00778 510.86711 442.31723 478.42723 0.00915 0.00000 0.00000 0.00000 + C 6.55202 1.07460 -0.60147 0.03791 -0.03366 -0.01454 -239.36404 -27.83741 -388.47984 0.00288 0.00000 0.00000 0.00000 + C -0.51137 1.05955 -0.70971 -0.01633 0.01695 0.00005 -0.50356 385.06321 -247.31238 -0.02173 0.00000 0.00000 0.00000 + C 2.66179 0.17037 10.68790 -0.00336 -0.00966 -0.01089 -294.21771 289.71432 577.32783 -0.00742 0.00000 0.00000 0.00000 + C 5.53853 0.16186 10.37497 -0.04809 0.01780 0.01827 1052.71465 -838.37500 -344.82637 -0.00510 0.00000 0.00000 0.00000 + C 3.35877 1.39747 10.62531 0.01082 -0.01102 -0.00752 -329.68676 1010.13970 -287.00752 0.02529 0.00000 0.00000 0.00000 + C 4.77552 1.38967 10.51018 0.03786 0.01082 -0.01013 -145.93238 -459.75202 -181.54411 -0.01742 0.00000 0.00000 0.00000 + C 5.85890 2.28015 -0.59989 -0.01362 0.00305 0.01309 -744.23270 -160.87904 -277.15585 0.02114 0.00000 0.00000 0.00000 + C 0.20310 2.32628 -0.66378 -0.03640 -0.03059 -0.01911 -1052.70716 118.61065 529.28406 0.00860 0.00000 0.00000 0.00000 + C 6.56333 3.47076 -0.72144 0.00971 0.06864 0.00798 -409.10845 243.76150 753.41535 -0.01272 0.00000 0.00000 0.00000 + C -0.51914 3.56764 -0.84324 -0.01598 -0.06183 0.02642 -467.34051 158.83640 -444.72704 0.00010 0.00000 0.00000 0.00000 + C 2.65200 2.60305 10.59153 -0.01266 0.03312 0.02282 680.12428 -260.14496 -352.72726 -0.01247 0.00000 0.00000 0.00000 + C 5.51912 2.64237 10.46986 -0.02907 -0.01117 -0.01443 509.03461 120.74190 -218.00728 -0.00413 0.00000 0.00000 0.00000 + C 3.40529 3.85652 10.55117 -0.05885 -0.00185 0.01341 508.73473 385.39048 843.37675 -0.00570 0.00000 0.00000 0.00000 + C 4.78358 3.87806 10.46219 0.04027 -0.01723 -0.00249 -442.02440 9.98667 -103.73194 0.01742 0.00000 0.00000 0.00000 + C 1.61513 -0.18690 -0.55650 -0.01199 0.04520 0.00481 -274.33896 -192.12285 -601.34375 0.01514 0.00000 0.00000 0.00000 + C 4.46950 -0.17178 -0.27212 -0.01778 -0.02048 -0.02180 -941.80613 -619.25175 -304.77243 0.00706 0.00000 0.00000 0.00000 + C 2.32690 1.07018 -0.46617 -0.02205 -0.02838 0.00586 90.89224 253.39724 -370.23440 -0.00221 0.00000 0.00000 0.00000 + C 3.72789 1.02516 -0.33331 0.02037 0.03803 0.00067 -217.98405 -815.89150 -433.83587 0.00167 0.00000 0.00000 0.00000 + C 6.93707 0.15860 10.40240 -0.01122 0.02035 -0.01574 -66.57039 614.29839 1283.59998 0.01659 0.00000 0.00000 0.00000 + C 1.22955 0.19664 10.68886 -0.00483 -0.03757 0.00427 745.91533 -530.56956 -246.91410 -0.00263 0.00000 0.00000 0.00000 + C 7.63078 1.38449 10.36747 -0.02812 0.02362 0.02070 332.99305 -36.24626 -5.41434 -0.00339 0.00000 0.00000 0.00000 + C 0.46721 1.37403 10.61137 0.05225 0.03290 0.00148 439.78549 -611.23545 -276.73045 0.02220 0.00000 0.00000 0.00000 + C 1.57047 2.24742 -0.51816 0.05209 0.07079 0.01242 556.28136 -299.84294 -136.05172 -0.00391 0.00000 0.00000 0.00000 + C 4.45081 2.28829 -0.38715 -0.01869 -0.01518 0.00248 299.72978 -205.16691 -314.91979 -0.01098 0.00000 0.00000 0.00000 + C 2.30128 3.58556 -0.33728 0.00835 -0.09817 -0.02152 -929.94344 584.71596 506.35824 -0.00613 0.00000 0.00000 0.00000 + C 3.72853 3.50329 -0.27631 0.01044 0.02224 -0.00449 764.83094 -655.15209 251.50258 -0.00213 0.00000 0.00000 0.00000 + C 6.92466 2.65840 10.35651 0.00424 -0.03119 0.00773 -466.45108 218.40288 -275.55139 -0.01070 0.00000 0.00000 0.00000 + C 1.19816 2.61653 10.73905 0.01079 0.00982 -0.02193 761.55007 -468.60306 -29.91204 -0.02391 0.00000 0.00000 0.00000 + C 7.63327 3.87820 10.41791 0.00504 -0.01877 0.01978 67.37400 1008.11799 -1010.53067 0.01545 0.00000 0.00000 0.00000 + C 0.49052 3.87482 10.71305 0.03499 -0.01003 -0.02509 -323.59767 -259.76886 1294.54098 -0.00407 0.00000 0.00000 0.00000 +32 +time= 809.000 (fs) Energy= -186.51928 (Hartree) Temperature= 369.339 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86299 -0.16309 -0.52419 0.00396 -0.02654 -0.00051 67.96008 508.73546 332.04018 -0.00560 0.00000 0.00000 0.00000 + C 0.19978 -0.17850 -0.75058 -0.00840 0.03609 0.00402 524.90931 627.88883 510.59471 0.00751 0.00000 0.00000 0.00000 + C 6.55119 1.07293 -0.60596 0.03567 -0.02812 -0.01368 -82.62033 -167.00526 -448.59032 0.00297 0.00000 0.00000 0.00000 + C -0.51205 1.06410 -0.71218 -0.01738 0.01281 0.00139 -67.99643 455.16130 -247.07081 -0.01848 0.00000 0.00000 0.00000 + C 2.65871 0.17287 10.69322 0.00448 -0.00899 -0.01204 -308.07578 249.75704 532.30904 -0.00836 0.00000 0.00000 0.00000 + C 5.54707 0.15421 10.37227 -0.06108 0.02554 0.02027 853.90366 -764.77078 -269.28603 -0.00467 0.00000 0.00000 0.00000 + C 3.35592 1.40712 10.62213 0.01778 -0.02562 -0.00713 -284.94879 964.58724 -318.07583 0.02611 0.00000 0.00000 0.00000 + C 4.77563 1.38552 10.50795 0.04026 0.01301 -0.01039 10.59629 -415.01518 -223.39524 -0.02170 0.00000 0.00000 0.00000 + C 5.85089 2.27867 -0.60212 -0.00266 0.00558 0.01232 -800.51802 -148.26861 -223.02424 0.02021 0.00000 0.00000 0.00000 + C 0.19107 2.32620 -0.65928 -0.01886 -0.02846 -0.02015 -1203.17595 -7.88066 450.27798 0.00828 0.00000 0.00000 0.00000 + C 6.55964 3.47604 -0.71358 0.00823 0.06336 0.00602 -368.94179 527.56940 786.40982 -0.01230 0.00000 0.00000 0.00000 + C -0.52447 3.56667 -0.84659 -0.01110 -0.05309 0.02975 -533.40003 -96.79888 -335.48743 -0.00227 0.00000 0.00000 0.00000 + C 2.65828 2.60182 10.58894 -0.01784 0.04249 0.02390 627.81480 -123.22424 -258.36233 -0.00891 0.00000 0.00000 0.00000 + C 5.52300 2.64312 10.46709 -0.03754 -0.01507 -0.01379 388.87547 74.57744 -277.66619 -0.00197 0.00000 0.00000 0.00000 + C 3.40794 3.86030 10.56016 -0.06141 -0.00222 0.01134 265.43484 377.74096 898.83578 -0.00712 0.00000 0.00000 0.00000 + C 4.78083 3.87745 10.46105 0.04742 -0.01787 -0.00237 -275.52614 -61.26591 -114.00029 0.01800 0.00000 0.00000 0.00000 + C 1.61189 -0.18696 -0.56231 -0.00871 0.04817 0.00703 -323.90186 -5.22944 -581.42434 0.01800 0.00000 0.00000 0.00000 + C 4.45935 -0.17882 -0.27607 -0.00515 -0.01607 -0.02123 -1015.31109 -703.94035 -394.88349 0.00869 0.00000 0.00000 0.00000 + C 2.32690 1.07155 -0.46963 -0.02028 -0.03091 0.00566 -0.25979 136.05746 -345.98792 -0.00045 0.00000 0.00000 0.00000 + C 3.72655 1.01857 -0.33762 0.01859 0.04150 0.00057 -133.76814 -658.64681 -431.04512 0.00056 0.00000 0.00000 0.00000 + C 6.93594 0.16558 10.41459 -0.00487 0.01552 -0.01982 -112.94842 698.43379 1218.55135 0.02248 0.00000 0.00000 0.00000 + C 1.23681 0.18978 10.68657 -0.01286 -0.03430 0.00671 725.94245 -685.89267 -229.25368 0.00192 0.00000 0.00000 0.00000 + C 7.63295 1.38511 10.36827 -0.02638 0.02775 0.02185 216.75624 61.40152 80.18978 -0.00562 0.00000 0.00000 0.00000 + C 0.47377 1.36928 10.60866 0.04985 0.03433 0.00100 655.83064 -475.19930 -270.59370 0.02009 0.00000 0.00000 0.00000 + C 1.57819 2.24734 -0.51901 0.03315 0.07441 0.01199 771.67453 -7.17398 -84.69132 -0.00655 0.00000 0.00000 0.00000 + C 4.45303 2.28561 -0.39020 -0.02332 -0.01938 0.00356 222.47939 -267.93083 -304.66928 -0.00867 0.00000 0.00000 0.00000 + C 2.29232 3.58735 -0.33310 0.02149 -0.10347 -0.02193 -895.40134 178.83910 417.39025 -0.00865 0.00000 0.00000 0.00000 + C 3.73661 3.49766 -0.27398 -0.00539 0.02419 -0.00518 808.00920 -563.20094 232.97291 -0.00327 0.00000 0.00000 0.00000 + C 6.92017 2.65929 10.35407 0.01484 -0.02637 0.00691 -448.92111 89.43055 -243.59441 -0.01044 0.00000 0.00000 0.00000 + C 1.20622 2.61225 10.73785 0.00460 0.01110 -0.02123 806.19537 -427.98629 -120.57488 -0.02454 0.00000 0.00000 0.00000 + C 7.63415 3.88750 10.40862 0.00499 -0.02825 0.02464 88.23967 930.50847 -928.72534 0.01223 0.00000 0.00000 0.00000 + C 0.48874 3.87181 10.72496 0.03787 -0.01102 -0.02973 -178.90691 -301.25842 1190.83037 -0.00752 0.00000 0.00000 0.00000 +32 +time= 810.000 (fs) Energy= -186.51849 (Hartree) Temperature= 358.395 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86384 -0.15910 -0.52089 -0.00235 -0.03013 -0.00072 84.33902 398.99024 329.95372 -0.00475 0.00000 0.00000 0.00000 + C 0.20468 -0.17073 -0.74531 -0.02019 0.02533 0.00034 490.17312 777.10097 527.24413 0.00553 0.00000 0.00000 0.00000 + C 6.55184 1.07010 -0.61101 0.03098 -0.02051 -0.01247 64.88219 -283.27252 -505.12113 0.00275 0.00000 0.00000 0.00000 + C -0.51345 1.06918 -0.71459 -0.01768 0.00740 0.00252 -139.85411 508.09383 -241.31165 -0.01404 0.00000 0.00000 0.00000 + C 2.65581 0.17499 10.69805 0.01200 -0.00803 -0.01295 -289.56031 212.58041 482.57812 -0.00836 0.00000 0.00000 0.00000 + C 5.55308 0.14762 10.37042 -0.06989 0.03178 0.02166 601.37626 -659.20278 -185.42996 -0.00364 0.00000 0.00000 0.00000 + C 3.35381 1.41570 10.61865 0.02424 -0.03816 -0.00658 -211.42859 858.63462 -347.50663 0.02529 0.00000 0.00000 0.00000 + C 4.77740 1.38190 10.50528 0.03925 0.01474 -0.01032 177.07186 -361.25272 -266.31241 -0.02497 0.00000 0.00000 0.00000 + C 5.84278 2.27742 -0.60384 0.00932 0.00773 0.01139 -811.51420 -125.19686 -172.03915 0.01792 0.00000 0.00000 0.00000 + C 0.17826 2.32494 -0.65561 -0.00124 -0.02440 -0.02078 -1281.16259 -125.55832 366.98937 0.00800 0.00000 0.00000 0.00000 + C 6.55629 3.48394 -0.70546 0.00591 0.05411 0.00415 -334.90498 789.54004 811.30788 -0.01116 0.00000 0.00000 0.00000 + C -0.53027 3.56351 -0.84871 -0.00540 -0.04143 0.03271 -579.27334 -316.32840 -212.45879 -0.00503 0.00000 0.00000 0.00000 + C 2.66382 2.60235 10.58735 -0.02192 0.04924 0.02465 554.07551 52.44502 -159.50947 -0.00501 0.00000 0.00000 0.00000 + C 5.52534 2.64324 10.46374 -0.04307 -0.01817 -0.01311 233.66928 12.24066 -334.64481 0.00044 0.00000 0.00000 0.00000 + C 3.40806 3.86398 10.56962 -0.05913 -0.00259 0.00897 11.52318 368.55041 945.73725 -0.00854 0.00000 0.00000 0.00000 + C 4.78003 3.87610 10.45981 0.04920 -0.01783 -0.00187 -79.45461 -135.18044 -123.75926 0.01738 0.00000 0.00000 0.00000 + C 1.60829 -0.18502 -0.56784 -0.00385 0.04607 0.00969 -359.89029 193.92109 -552.32742 0.01981 0.00000 0.00000 0.00000 + C 4.44899 -0.18652 -0.28090 0.00757 -0.00969 -0.02039 -1036.59772 -770.38162 -482.63058 0.00979 0.00000 0.00000 0.00000 + C 2.32606 1.07163 -0.47285 -0.01727 -0.03068 0.00560 -84.10041 8.24548 -322.57495 0.00147 0.00000 0.00000 0.00000 + C 3.72599 1.01370 -0.34190 0.01541 0.04227 0.00041 -56.88375 -487.07323 -428.66323 -0.00065 0.00000 0.00000 0.00000 + C 6.93461 0.17321 10.42595 0.00096 0.00943 -0.02326 -133.09012 762.58938 1136.64867 0.02730 0.00000 0.00000 0.00000 + C 1.24354 0.18150 10.68456 -0.02029 -0.02892 0.00876 672.76402 -827.73155 -201.48508 0.00641 0.00000 0.00000 0.00000 + C 7.63402 1.38687 10.36997 -0.02185 0.03053 0.02295 107.69491 176.13471 170.57681 -0.00734 0.00000 0.00000 0.00000 + C 0.48239 1.36595 10.60600 0.04449 0.03387 0.00026 861.95560 -333.29258 -266.41783 0.01675 0.00000 0.00000 0.00000 + C 1.58728 2.25035 -0.51936 0.01428 0.07368 0.01122 908.75083 300.47905 -35.07482 -0.00880 0.00000 0.00000 0.00000 + C 4.45429 2.28213 -0.39310 -0.02655 -0.02198 0.00454 126.06011 -348.05487 -289.90773 -0.00572 0.00000 0.00000 0.00000 + C 2.28426 3.58486 -0.32984 0.03129 -0.10150 -0.02268 -806.54569 -248.97241 326.74543 -0.01129 0.00000 0.00000 0.00000 + C 3.74447 3.49303 -0.27187 -0.02030 0.02383 -0.00592 785.73504 -463.20259 211.58869 -0.00384 0.00000 0.00000 0.00000 + C 6.91629 2.65910 10.35192 0.02375 -0.02063 0.00617 -387.57167 -19.62244 -215.01192 -0.00956 0.00000 0.00000 0.00000 + C 1.21447 2.60843 10.73577 -0.00098 0.01207 -0.02020 825.22306 -382.10260 -208.31116 -0.02382 0.00000 0.00000 0.00000 + C 7.63524 3.89564 10.40035 0.00488 -0.03562 0.02918 108.87339 813.69629 -826.82326 0.00819 0.00000 0.00000 0.00000 + C 0.48851 3.86834 10.73564 0.03846 -0.01172 -0.03414 -22.33498 -346.81630 1067.95119 -0.01051 0.00000 0.00000 0.00000 +32 +time= 811.000 (fs) Energy= -186.51944 (Hartree) Temperature= 359.057 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86458 -0.15636 -0.51762 -0.00813 -0.03181 -0.00108 74.60806 274.39414 327.00828 -0.00350 0.00000 0.00000 0.00000 + C 0.20875 -0.16191 -0.74003 -0.03078 0.01369 -0.00302 406.69056 881.80362 528.68400 0.00344 0.00000 0.00000 0.00000 + C 6.55377 1.06642 -0.61658 0.02423 -0.01169 -0.01092 192.96407 -368.10353 -556.66209 0.00216 0.00000 0.00000 0.00000 + C -0.51558 1.07457 -0.71690 -0.01729 0.00095 0.00342 -212.96321 538.66674 -230.88158 -0.00881 0.00000 0.00000 0.00000 + C 2.65341 0.17679 10.70234 0.01859 -0.00690 -0.01361 -239.96973 179.34985 429.05788 -0.00740 0.00000 0.00000 0.00000 + C 5.55621 0.14234 10.36946 -0.07364 0.03639 0.02246 312.40922 -527.82403 -95.85283 -0.00216 0.00000 0.00000 0.00000 + C 3.35269 1.42271 10.61491 0.02938 -0.04727 -0.00602 -111.22886 700.83782 -374.69065 0.02282 0.00000 0.00000 0.00000 + C 4.78079 1.37890 10.50219 0.03505 0.01601 -0.00992 339.34841 -300.32529 -308.93197 -0.02692 0.00000 0.00000 0.00000 + C 5.83505 2.27649 -0.60509 0.02117 0.00933 0.01040 -773.00256 -93.24582 -124.90292 0.01453 0.00000 0.00000 0.00000 + C 0.16539 2.32268 -0.65280 0.01523 -0.01836 -0.02110 -1286.28153 -226.46243 281.10028 0.00769 0.00000 0.00000 0.00000 + C 6.55319 3.49407 -0.69718 0.00343 0.04162 0.00230 -310.45608 1013.26432 828.50141 -0.00931 0.00000 0.00000 0.00000 + C -0.53628 3.55863 -0.84949 0.00033 -0.02816 0.03515 -601.59410 -487.64935 -77.20020 -0.00801 0.00000 0.00000 0.00000 + C 2.66845 2.60491 10.58677 -0.02430 0.05225 0.02506 463.43591 256.01327 -57.55676 -0.00110 0.00000 0.00000 0.00000 + C 5.52590 2.64261 10.45985 -0.04490 -0.02034 -0.01253 55.60034 -62.91000 -388.83617 0.00285 0.00000 0.00000 0.00000 + C 3.40573 3.86756 10.57945 -0.05208 -0.00304 0.00623 -232.94331 357.84600 982.86230 -0.00978 0.00000 0.00000 0.00000 + C 4.78127 3.87401 10.45850 0.04551 -0.01709 -0.00098 123.95369 -208.91624 -131.47184 0.01565 0.00000 0.00000 0.00000 + C 1.60453 -0.18117 -0.57296 0.00204 0.03919 0.01271 -375.83025 384.39750 -512.24193 0.02032 0.00000 0.00000 0.00000 + C 4.43893 -0.19463 -0.28656 0.01945 -0.00167 -0.01927 -1005.29783 -810.44916 -566.91540 0.01036 0.00000 0.00000 0.00000 + C 2.32451 1.07044 -0.47585 -0.01351 -0.02756 0.00574 -155.49433 -118.61281 -299.39562 0.00327 0.00000 0.00000 0.00000 + C 3.72605 1.01058 -0.34617 0.01116 0.04039 0.00021 6.83391 -312.29910 -426.94227 -0.00182 0.00000 0.00000 0.00000 + C 6.93331 0.18122 10.43636 0.00559 0.00242 -0.02610 -129.11305 801.57133 1040.49414 0.03066 0.00000 0.00000 0.00000 + C 1.24942 0.17203 10.68290 -0.02657 -0.02167 0.01046 588.86940 -947.31161 -165.23038 0.01057 0.00000 0.00000 0.00000 + C 7.63420 1.38989 10.37263 -0.01513 0.03172 0.02387 17.37030 302.36439 265.50670 -0.00838 0.00000 0.00000 0.00000 + C 0.49285 1.36401 10.60335 0.03659 0.03171 -0.00064 1045.90684 -193.26222 -265.29164 0.01242 0.00000 0.00000 0.00000 + C 1.59695 2.25640 -0.51925 -0.00322 0.06784 0.01017 967.78585 605.12028 11.33735 -0.01028 0.00000 0.00000 0.00000 + C 4.45446 2.27774 -0.39581 -0.02819 -0.02270 0.00539 16.28129 -438.96120 -271.11131 -0.00238 0.00000 0.00000 0.00000 + C 2.27749 3.57818 -0.32751 0.03766 -0.09201 -0.02376 -677.19360 -668.62682 232.99368 -0.01370 0.00000 0.00000 0.00000 + C 3.75148 3.48938 -0.26999 -0.03351 0.02099 -0.00679 701.78746 -364.68401 187.15010 -0.00395 0.00000 0.00000 0.00000 + C 6.91340 2.65805 10.35002 0.03013 -0.01437 0.00558 -289.36547 -104.91780 -189.45804 -0.00827 0.00000 0.00000 0.00000 + C 1.22268 2.60510 10.73285 -0.00576 0.01279 -0.01883 821.16213 -332.19925 -291.80837 -0.02176 0.00000 0.00000 0.00000 + C 7.63653 3.90230 10.39329 0.00467 -0.04059 0.03332 129.06577 666.40174 -706.14784 0.00370 0.00000 0.00000 0.00000 + C 0.48988 3.86439 10.74491 0.03691 -0.01205 -0.03824 136.66069 -395.27031 926.83368 -0.01289 0.00000 0.00000 0.00000 +32 +time= 812.000 (fs) Energy= -186.52170 (Hartree) Temperature= 370.203 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86499 -0.15493 -0.51440 -0.01318 -0.03123 -0.00165 40.96667 142.87106 322.56661 -0.00198 0.00000 0.00000 0.00000 + C 0.21154 -0.15252 -0.73486 -0.03916 0.00206 -0.00589 279.39681 938.39605 516.24535 0.00136 0.00000 0.00000 0.00000 + C 6.55670 1.06225 -0.62260 0.01587 -0.00245 -0.00907 293.14071 -416.42508 -601.76334 0.00118 0.00000 0.00000 0.00000 + C -0.51842 1.07999 -0.71907 -0.01629 -0.00615 0.00406 -284.45364 542.57936 -216.69156 -0.00313 0.00000 0.00000 0.00000 + C 2.65178 0.17829 10.70607 0.02368 -0.00568 -0.01402 -163.10358 150.82039 372.82615 -0.00559 0.00000 0.00000 0.00000 + C 5.55629 0.13856 10.36943 -0.07193 0.03928 0.02273 7.93128 -377.35453 -2.92711 -0.00038 0.00000 0.00000 0.00000 + C 3.35280 1.42776 10.61091 0.03259 -0.05196 -0.00535 10.24804 505.40180 -399.52281 0.01877 0.00000 0.00000 0.00000 + C 4.78563 1.37656 10.49870 0.02797 0.01667 -0.00922 484.23311 -234.15237 -349.88343 -0.02731 0.00000 0.00000 0.00000 + C 5.82819 2.27594 -0.60591 0.03165 0.01031 0.00951 -685.49342 -54.68742 -81.85928 0.01030 0.00000 0.00000 0.00000 + C 0.15316 2.31965 -0.65086 0.02965 -0.01060 -0.02103 -1223.34472 -302.36746 193.89343 0.00724 0.00000 0.00000 0.00000 + C 6.55023 3.50592 -0.68880 0.00127 0.02656 0.00042 -296.26910 1185.32445 838.07082 -0.00681 0.00000 0.00000 0.00000 + C -0.54229 3.55259 -0.84881 0.00554 -0.01445 0.03697 -600.23209 -604.09202 68.16648 -0.01098 0.00000 0.00000 0.00000 + C 2.67208 2.60963 10.58723 -0.02460 0.05070 0.02508 362.95657 472.06000 46.07766 0.00251 0.00000 0.00000 0.00000 + C 5.52460 2.64114 10.45545 -0.04274 -0.02135 -0.01205 -130.06700 -146.98802 -440.61518 0.00504 0.00000 0.00000 0.00000 + C 3.40124 3.87101 10.58954 -0.04103 -0.00356 0.00323 -448.28150 345.28275 1008.67619 -0.01058 0.00000 0.00000 0.00000 + C 4.78439 3.87121 10.45715 0.03703 -0.01565 0.00036 312.12354 -279.58708 -135.47383 0.01300 0.00000 0.00000 0.00000 + C 1.60086 -0.17571 -0.57756 0.00795 0.02856 0.01586 -367.40819 546.40964 -459.66095 0.01942 0.00000 0.00000 0.00000 + C 4.42968 -0.20280 -0.29303 0.02977 0.00750 -0.01787 -924.91230 -817.34987 -646.54099 0.01039 0.00000 0.00000 0.00000 + C 2.32239 1.06812 -0.47860 -0.00937 -0.02165 0.00602 -211.38470 -232.56015 -275.60032 0.00466 0.00000 0.00000 0.00000 + C 3.72658 1.00913 -0.35043 0.00617 0.03598 -0.00002 52.96249 -145.32162 -426.04521 -0.00277 0.00000 0.00000 0.00000 + C 6.93225 0.18934 10.44569 0.00854 -0.00503 -0.02842 -106.00174 811.59247 932.61922 0.03229 0.00000 0.00000 0.00000 + C 1.25421 0.16166 10.68169 -0.03104 -0.01288 0.01170 479.00395 -1036.90691 -121.95132 0.01412 0.00000 0.00000 0.00000 + C 7.63375 1.39423 10.37627 -0.00692 0.03111 0.02443 -45.19009 433.49287 364.24874 -0.00865 0.00000 0.00000 0.00000 + C 0.50482 1.36339 10.60067 0.02680 0.02802 -0.00155 1197.17207 -62.14003 -267.89144 0.00744 0.00000 0.00000 0.00000 + C 1.60650 2.26526 -0.51871 -0.01872 0.05646 0.00875 954.45678 885.62303 53.44083 -0.01072 0.00000 0.00000 0.00000 + C 4.45345 2.27242 -0.39830 -0.02803 -0.02126 0.00605 -100.28641 -532.81857 -248.79071 0.00105 0.00000 0.00000 0.00000 + C 2.27227 3.56769 -0.32616 0.04135 -0.07548 -0.02491 -521.51946 -1049.04159 134.78041 -0.01541 0.00000 0.00000 0.00000 + C 3.75712 3.48660 -0.26840 -0.04446 0.01591 -0.00774 563.23837 -277.91071 159.13826 -0.00380 0.00000 0.00000 0.00000 + C 6.91175 2.65640 10.34836 0.03340 -0.00790 0.00519 -164.82456 -164.33946 -166.33565 -0.00678 0.00000 0.00000 0.00000 + C 1.23065 2.60231 10.72915 -0.00955 0.01338 -0.01720 797.32946 -279.30238 -369.63797 -0.01846 0.00000 0.00000 0.00000 + C 7.63802 3.90729 10.38761 0.00434 -0.04313 0.03697 148.34541 498.59298 -568.32937 -0.00090 0.00000 0.00000 0.00000 + C 0.49277 3.85993 10.75260 0.03348 -0.01199 -0.04184 289.26723 -445.10157 768.77034 -0.01454 0.00000 0.00000 0.00000 +32 +time= 813.000 (fs) Energy= -186.52437 (Hartree) Temperature= 387.293 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86486 -0.15479 -0.51124 -0.01727 -0.02815 -0.00240 -13.53161 13.75166 315.79974 -0.00027 0.00000 0.00000 0.00000 + C 0.21272 -0.14306 -0.72994 -0.04452 -0.00898 -0.00808 117.47719 946.90034 491.95186 -0.00067 0.00000 0.00000 0.00000 + C 6.56029 1.05799 -0.62899 0.00643 0.00641 -0.00688 358.75657 -426.57413 -639.18480 -0.00013 0.00000 0.00000 0.00000 + C -0.52194 1.08516 -0.72107 -0.01467 -0.01330 0.00445 -351.81196 517.15352 -199.85548 0.00272 0.00000 0.00000 0.00000 + C 2.65113 0.17957 10.70922 0.02679 -0.00438 -0.01416 -65.18402 127.30911 314.93757 -0.00317 0.00000 0.00000 0.00000 + C 5.55339 0.13642 10.37034 -0.06493 0.04032 0.02254 -289.45125 -214.96208 91.12217 0.00149 0.00000 0.00000 0.00000 + C 3.35425 1.43067 10.60670 0.03345 -0.05182 -0.00458 144.97601 290.54863 -421.59405 0.01337 0.00000 0.00000 0.00000 + C 4.79163 1.37491 10.49482 0.01857 0.01674 -0.00829 599.86212 -165.21907 -387.92054 -0.02599 0.00000 0.00000 0.00000 + C 5.82265 2.27582 -0.60634 0.03974 0.01066 0.00877 -554.65586 -12.08497 -42.48355 0.00551 0.00000 0.00000 0.00000 + C 0.14215 2.31619 -0.64979 0.04155 -0.00173 -0.02060 -1100.76530 -346.21910 107.02132 0.00642 0.00000 0.00000 0.00000 + C 6.54732 3.51887 -0.68040 -0.00001 0.00977 -0.00146 -291.00455 1295.13010 839.87106 -0.00374 0.00000 0.00000 0.00000 + C -0.54806 3.54595 -0.84659 0.00985 -0.00113 0.03813 -577.34709 -663.83469 221.07043 -0.01369 0.00000 0.00000 0.00000 + C 2.67470 2.61644 10.58873 -0.02274 0.04431 0.02472 261.24923 681.66017 149.84664 0.00556 0.00000 0.00000 0.00000 + C 5.52153 2.63879 10.45054 -0.03662 -0.02114 -0.01168 -306.76751 -235.28509 -490.37188 0.00683 0.00000 0.00000 0.00000 + C 3.39506 3.87432 10.59976 -0.02714 -0.00414 -0.00000 -617.91067 330.56788 1022.10524 -0.01071 0.00000 0.00000 0.00000 + C 4.78905 3.86777 10.45581 0.02503 -0.01345 0.00207 465.21796 -344.31415 -133.92374 0.00969 0.00000 0.00000 0.00000 + C 1.59752 -0.16907 -0.58150 0.01276 0.01553 0.01878 -334.52583 664.47998 -394.00373 0.01713 0.00000 0.00000 0.00000 + C 4.42166 -0.21066 -0.30023 0.03792 0.01688 -0.01622 -801.84683 -786.35170 -720.37269 0.00981 0.00000 0.00000 0.00000 + C 2.31989 1.06489 -0.48111 -0.00516 -0.01343 0.00637 -250.14834 -322.08250 -250.62493 0.00544 0.00000 0.00000 0.00000 + C 3.72737 1.00916 -0.35469 0.00078 0.02938 -0.00023 78.45530 3.41606 -426.08229 -0.00332 0.00000 0.00000 0.00000 + C 6.93155 0.19725 10.45384 0.00970 -0.01247 -0.03021 -70.70781 790.78934 815.16283 0.03205 0.00000 0.00000 0.00000 + C 1.25772 0.15076 10.68095 -0.03323 -0.00296 0.01248 350.67491 -1090.18856 -73.52699 0.01682 0.00000 0.00000 0.00000 + C 7.63301 1.39985 10.38092 0.00186 0.02849 0.02456 -73.82138 562.10531 465.31957 -0.00810 0.00000 0.00000 0.00000 + C 0.51790 1.36393 10.59793 0.01577 0.02305 -0.00228 1307.95905 53.68833 -274.22037 0.00218 0.00000 0.00000 0.00000 + C 1.61527 2.27645 -0.51782 -0.03227 0.03934 0.00686 877.07233 1119.06025 89.68893 -0.00997 0.00000 0.00000 0.00000 + C 4.45129 2.26621 -0.40054 -0.02591 -0.01757 0.00647 -216.18840 -620.73554 -223.71444 0.00436 0.00000 0.00000 0.00000 + C 2.26877 3.55408 -0.32584 0.04339 -0.05285 -0.02572 -350.54240 -1361.11346 31.84114 -0.01594 0.00000 0.00000 0.00000 + C 3.76091 3.48448 -0.26713 -0.05255 0.00919 -0.00877 379.41208 -212.14521 127.22306 -0.00367 0.00000 0.00000 0.00000 + C 6.91148 2.65443 10.34691 0.03345 -0.00148 0.00508 -26.72690 -197.02148 -144.79173 -0.00521 0.00000 0.00000 0.00000 + C 1.23823 2.60007 10.72474 -0.01228 0.01380 -0.01529 757.83302 -223.99768 -440.68789 -0.01411 0.00000 0.00000 0.00000 + C 7.63968 3.91049 10.38345 0.00383 -0.04338 0.03995 166.28840 320.26620 -415.42941 -0.00531 0.00000 0.00000 0.00000 + C 0.49705 3.85499 10.75856 0.02840 -0.01152 -0.04482 427.70352 -494.69748 595.82697 -0.01538 0.00000 0.00000 0.00000 +32 +time= 814.000 (fs) Energy= -186.52630 (Hartree) Temperature= 403.330 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86401 -0.15582 -0.50818 -0.02039 -0.02267 -0.00336 -84.94662 -102.63677 305.91712 0.00158 0.00000 0.00000 0.00000 + C 0.21205 -0.13396 -0.72536 -0.04647 -0.01906 -0.00956 -66.57903 909.78096 458.58616 -0.00266 0.00000 0.00000 0.00000 + C 6.56414 1.05399 -0.63566 -0.00359 0.01427 -0.00444 385.32651 -400.07024 -667.55594 -0.00167 0.00000 0.00000 0.00000 + C -0.52607 1.08979 -0.72288 -0.01231 -0.01988 0.00460 -412.45019 462.16012 -181.38697 0.00848 0.00000 0.00000 0.00000 + C 2.65159 0.18066 10.71178 0.02762 -0.00308 -0.01410 45.59232 109.19230 256.45387 -0.00047 0.00000 0.00000 0.00000 + C 5.54781 0.13593 10.37219 -0.05333 0.03938 0.02191 -557.89518 -48.25868 184.36477 0.00328 0.00000 0.00000 0.00000 + C 3.35708 1.43143 10.60229 0.03193 -0.04716 -0.00370 283.25994 76.28745 -440.48898 0.00697 0.00000 0.00000 0.00000 + C 4.79840 1.37395 10.49059 0.00746 0.01615 -0.00713 676.65534 -96.00579 -422.12206 -0.02299 0.00000 0.00000 0.00000 + C 5.81874 2.27614 -0.60640 0.04471 0.01045 0.00829 -390.34215 31.98617 -6.15865 0.00039 0.00000 0.00000 0.00000 + C 0.13286 2.31266 -0.64957 0.05068 0.00750 -0.01983 -928.96368 -353.38956 21.92466 0.00509 0.00000 0.00000 0.00000 + C 6.54441 3.53223 -0.67206 -0.00018 -0.00797 -0.00332 -291.04274 1335.51987 833.89613 -0.00022 0.00000 0.00000 0.00000 + C -0.55343 3.53927 -0.84281 0.01313 0.01112 0.03859 -536.62146 -668.50163 378.77633 -0.01590 0.00000 0.00000 0.00000 + C 2.67637 2.62509 10.59125 -0.01899 0.03355 0.02395 167.24447 864.87958 252.10179 0.00789 0.00000 0.00000 0.00000 + C 5.51695 2.63556 10.44516 -0.02706 -0.01953 -0.01135 -458.18786 -322.70081 -538.60250 0.00806 0.00000 0.00000 0.00000 + C 3.38776 3.87745 10.60998 -0.01175 -0.00479 -0.00335 -730.13660 313.44985 1022.15735 -0.01001 0.00000 0.00000 0.00000 + C 4.79473 3.86377 10.45455 0.01106 -0.01049 0.00403 568.70766 -399.90686 -125.32377 0.00598 0.00000 0.00000 0.00000 + C 1.59470 -0.16178 -0.58466 0.01553 0.00175 0.02119 -281.75054 728.70542 -316.30092 0.01360 0.00000 0.00000 0.00000 + C 4.41521 -0.21783 -0.30811 0.04330 0.02551 -0.01433 -645.07514 -716.54390 -787.39206 0.00855 0.00000 0.00000 0.00000 + C 2.31718 1.06112 -0.48335 -0.00106 -0.00367 0.00679 -271.49013 -377.60122 -224.22741 0.00558 0.00000 0.00000 0.00000 + C 3.72819 1.01041 -0.35896 -0.00463 0.02102 -0.00049 81.68352 124.88086 -426.98555 -0.00333 0.00000 0.00000 0.00000 + C 6.93124 0.20464 10.46074 0.00932 -0.01930 -0.03152 -30.58915 739.21666 690.32240 0.02994 0.00000 0.00000 0.00000 + C 1.25985 0.13973 10.68073 -0.03284 0.00769 0.01278 213.30214 -1102.42503 -21.87959 0.01854 0.00000 0.00000 0.00000 + C 7.63235 1.40665 10.38659 0.01052 0.02380 0.02415 -66.12362 679.90691 566.93650 -0.00683 0.00000 0.00000 0.00000 + C 0.53163 1.36542 10.59509 0.00418 0.01710 -0.00276 1373.17597 148.99063 -283.57821 -0.00304 0.00000 0.00000 0.00000 + C 1.62270 2.28926 -0.51664 -0.04430 0.01703 0.00440 743.63555 1281.72799 118.09308 -0.00809 0.00000 0.00000 0.00000 + C 4.44806 2.25928 -0.40251 -0.02178 -0.01174 0.00665 -323.29514 -693.36105 -196.91332 0.00740 0.00000 0.00000 0.00000 + C 2.26705 3.53828 -0.32659 0.04476 -0.02543 -0.02581 -171.12026 -1579.63097 -74.45744 -0.01495 0.00000 0.00000 0.00000 + C 3.76253 3.48274 -0.26622 -0.05736 0.00181 -0.00989 162.15254 -174.14431 91.02295 -0.00384 0.00000 0.00000 0.00000 + C 6.91260 2.65240 10.34568 0.03048 0.00468 0.00518 111.55901 -203.12453 -123.74550 -0.00365 0.00000 0.00000 0.00000 + C 1.24530 2.59840 10.71971 -0.01387 0.01411 -0.01319 707.05883 -166.93138 -503.84167 -0.00902 0.00000 0.00000 0.00000 + C 7.64150 3.91190 10.38095 0.00317 -0.04159 0.04221 182.13678 140.89209 -250.17888 -0.00926 0.00000 0.00000 0.00000 + C 0.50250 3.84956 10.76266 0.02202 -0.01060 -0.04703 545.11889 -542.34413 410.58630 -0.01540 0.00000 0.00000 0.00000 +32 +time= 815.000 (fs) Energy= -186.52653 (Hartree) Temperature= 411.059 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.86231 -0.15778 -0.50526 -0.02253 -0.01508 -0.00449 -169.26225 -196.34678 292.08526 0.00351 0.00000 0.00000 0.00000 + C 0.20946 -0.12565 -0.72117 -0.04502 -0.02801 -0.01029 -258.70586 830.96803 419.10534 -0.00462 0.00000 0.00000 0.00000 + C 6.56785 1.05058 -0.64252 -0.01363 0.02066 -0.00177 370.50016 -341.05158 -685.84104 -0.00325 0.00000 0.00000 0.00000 + C -0.53070 1.09359 -0.72451 -0.00918 -0.02515 0.00459 -463.33614 379.98107 -162.29626 0.01390 0.00000 0.00000 0.00000 + C 2.65318 0.18162 10.71376 0.02608 -0.00176 -0.01382 159.78168 96.45039 198.21596 0.00216 0.00000 0.00000 0.00000 + C 5.54003 0.13708 10.37494 -0.03832 0.03627 0.02085 -778.40362 114.55421 274.99001 0.00485 0.00000 0.00000 0.00000 + C 3.36123 1.43025 10.59773 0.02833 -0.03888 -0.00261 415.28460 -118.68865 -455.71973 0.00006 0.00000 0.00000 0.00000 + C 4.80547 1.37365 10.48608 -0.00465 0.01499 -0.00581 707.50913 -29.23998 -451.55245 -0.01846 0.00000 0.00000 0.00000 + C 5.81669 2.27689 -0.60612 0.04632 0.00973 0.00802 -205.47652 75.18607 28.17397 -0.00481 0.00000 0.00000 0.00000 + C 0.12567 2.30944 -0.65017 0.05686 0.01615 -0.01874 -719.41853 -322.37855 -60.00677 0.00314 0.00000 0.00000 0.00000 + C 6.54149 3.54525 -0.66386 0.00086 -0.02576 -0.00510 -291.79110 1302.56138 820.21769 0.00355 0.00000 0.00000 0.00000 + C -0.55825 3.53304 -0.83742 0.01536 0.02191 0.03836 -482.32209 -622.52051 538.37368 -0.01745 0.00000 0.00000 0.00000 + C 2.67725 2.63513 10.59477 -0.01395 0.01940 0.02268 88.74741 1003.58731 351.18032 0.00946 0.00000 0.00000 0.00000 + C 5.51125 2.63153 10.43930 -0.01492 -0.01641 -0.01103 -570.05892 -403.43749 -585.48176 0.00867 0.00000 0.00000 0.00000 + C 3.37998 3.88039 10.62006 0.00398 -0.00542 -0.00663 -778.70298 293.64779 1008.38375 -0.00843 0.00000 0.00000 0.00000 + C 4.80088 3.85934 10.45347 -0.00331 -0.00685 0.00603 614.45319 -443.29279 -108.61442 0.00213 0.00000 0.00000 0.00000 + C 1.59252 -0.15442 -0.58695 0.01582 -0.01156 0.02283 -217.54071 735.95574 -228.64603 0.00907 0.00000 0.00000 0.00000 + C 4.41055 -0.22394 -0.31657 0.04563 0.03239 -0.01223 -466.04174 -611.06718 -846.56278 0.00656 0.00000 0.00000 0.00000 + C 2.31442 1.05719 -0.48531 0.00264 0.00663 0.00722 -275.86852 -392.75214 -196.09566 0.00519 0.00000 0.00000 0.00000 + C 3.72881 1.01253 -0.36325 -0.00965 0.01149 -0.00076 62.55171 211.80069 -428.95818 -0.00272 0.00000 0.00000 0.00000 + C 6.93132 0.21123 10.46634 0.00782 -0.02503 -0.03221 7.93663 659.41583 560.07064 0.02612 0.00000 0.00000 0.00000 + C 1.26063 0.12903 10.68104 -0.02981 0.01857 0.01264 77.52245 -1070.61371 31.01629 0.01919 0.00000 0.00000 0.00000 + C 7.63212 1.41443 10.39326 0.01841 0.01707 0.02316 -22.63507 778.30450 666.84736 -0.00498 0.00000 0.00000 0.00000 + C 0.54553 1.36762 10.59214 -0.00743 0.01058 -0.00288 1390.47739 219.70336 -294.93247 -0.00790 0.00000 0.00000 0.00000 + C 1.62831 2.30278 -0.51527 -0.05516 -0.00927 0.00141 560.45820 1352.12380 136.33570 -0.00534 0.00000 0.00000 0.00000 + C 4.44393 2.25186 -0.40420 -0.01576 -0.00404 0.00658 -413.33764 -741.88030 -169.36071 0.01004 0.00000 0.00000 0.00000 + C 2.26719 3.52143 -0.32840 0.04603 0.00508 -0.02496 13.94445 -1684.75202 -181.10231 -0.01232 0.00000 0.00000 0.00000 + C 3.76178 3.48107 -0.26572 -0.05855 -0.00516 -0.01111 -74.99258 -166.67139 50.17657 -0.00446 0.00000 0.00000 0.00000 + C 6.91497 2.65056 10.34465 0.02504 0.01031 0.00547 237.57399 -183.77924 -102.25131 -0.00212 0.00000 0.00000 0.00000 + C 1.25180 2.59732 10.71412 -0.01433 0.01423 -0.01104 649.72090 -108.57228 -558.32678 -0.00351 0.00000 0.00000 0.00000 + C 7.64345 3.91159 10.38019 0.00235 -0.03803 0.04362 195.25942 -31.04718 -75.61443 -0.01259 0.00000 0.00000 0.00000 + C 0.50886 3.84370 10.76482 0.01464 -0.00913 -0.04842 636.17297 -586.14838 216.19054 -0.01464 0.00000 0.00000 0.00000 +32 +time= 816.000 (fs) Energy= -186.52471 (Hartree) Temperature= 405.798 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.85969 -0.16037 -0.50252 -0.02357 -0.00608 -0.00580 -262.41880 -258.68651 273.59836 0.00546 0.00000 0.00000 0.00000 + C 0.20502 -0.11850 -0.71740 -0.04049 -0.03570 -0.01036 -444.81950 715.18335 376.62544 -0.00647 0.00000 0.00000 0.00000 + C 6.57099 1.04802 -0.64945 -0.02307 0.02535 0.00100 314.15852 -255.61049 -693.10495 -0.00472 0.00000 0.00000 0.00000 + C -0.53571 1.09635 -0.72594 -0.00530 -0.02844 0.00439 -501.27477 276.02631 -143.26661 0.01867 0.00000 0.00000 0.00000 + C 2.65586 0.18252 10.71518 0.02245 -0.00046 -0.01336 267.62793 89.18349 141.11897 0.00445 0.00000 0.00000 0.00000 + C 5.53066 0.13972 10.37855 -0.02125 0.03097 0.01940 -936.83854 264.52323 361.25630 0.00607 0.00000 0.00000 0.00000 + C 3.36656 1.42745 10.59307 0.02307 -0.02822 -0.00133 532.42366 -279.44091 -466.45559 -0.00690 0.00000 0.00000 0.00000 + C 4.81236 1.37398 10.48132 -0.01700 0.01335 -0.00437 688.29985 32.76231 -475.50855 -0.01264 0.00000 0.00000 0.00000 + C 5.81655 2.27805 -0.60550 0.04458 0.00861 0.00798 -13.95610 115.43686 61.39382 -0.00981 0.00000 0.00000 0.00000 + C 0.12082 2.30688 -0.65154 0.06008 0.02319 -0.01732 -484.30541 -255.59307 -137.41011 0.00062 0.00000 0.00000 0.00000 + C 6.53861 3.55721 -0.65587 0.00296 -0.04260 -0.00671 -288.24961 1196.05256 799.18150 0.00731 0.00000 0.00000 0.00000 + C -0.56244 3.52772 -0.83045 0.01672 0.03091 0.03747 -418.79514 -531.92678 697.03245 -0.01821 0.00000 0.00000 0.00000 + C 2.67757 2.64597 10.59922 -0.00831 0.00330 0.02097 31.06218 1083.82870 445.00267 0.01028 0.00000 0.00000 0.00000 + C 5.50493 2.62682 10.43299 -0.00144 -0.01174 -0.01063 -631.75284 -471.27874 -631.04448 0.00862 0.00000 0.00000 0.00000 + C 3.37235 3.88310 10.62987 0.01890 -0.00604 -0.00969 -762.24625 271.24070 981.04333 -0.00602 0.00000 0.00000 0.00000 + C 4.80689 3.85462 10.45263 -0.01677 -0.00263 0.00797 600.76218 -471.60707 -83.60566 -0.00169 0.00000 0.00000 0.00000 + C 1.59100 -0.14754 -0.58829 0.01386 -0.02331 0.02366 -152.13179 688.17090 -134.21341 0.00394 0.00000 0.00000 0.00000 + C 4.40778 -0.22871 -0.32554 0.04468 0.03672 -0.00995 -277.37398 -477.14455 -897.07970 0.00391 0.00000 0.00000 0.00000 + C 2.31177 1.05354 -0.48698 0.00554 0.01638 0.00757 -264.95020 -365.31552 -166.19073 0.00450 0.00000 0.00000 0.00000 + C 3.72904 1.01512 -0.36757 -0.01388 0.00156 -0.00105 22.65623 259.33117 -432.05659 -0.00150 0.00000 0.00000 0.00000 + C 6.93172 0.21679 10.47061 0.00583 -0.02922 -0.03232 40.27882 555.92674 426.94724 0.02091 0.00000 0.00000 0.00000 + C 1.26017 0.11909 10.68187 -0.02446 0.02917 0.01205 -45.72948 -993.81375 83.33695 0.01875 0.00000 0.00000 0.00000 + C 7.63265 1.42292 10.40089 0.02502 0.00853 0.02163 53.47048 848.88351 762.64517 -0.00279 0.00000 0.00000 0.00000 + C 0.55913 1.37025 10.58907 -0.01855 0.00385 -0.00258 1359.75576 263.44360 -306.77576 -0.01216 0.00000 0.00000 0.00000 + C 1.63163 2.31592 -0.51385 -0.06473 -0.03718 -0.00192 332.38591 1313.81119 142.20805 -0.00210 0.00000 0.00000 0.00000 + C 4.43914 2.24427 -0.40562 -0.00837 0.00495 0.00630 -478.50815 -758.56939 -142.11009 0.01217 0.00000 0.00000 0.00000 + C 2.26924 3.50479 -0.33124 0.04701 0.03628 -0.02330 204.27611 -1663.75147 -284.24638 -0.00823 0.00000 0.00000 0.00000 + C 3.75861 3.47919 -0.26568 -0.05590 -0.01063 -0.01243 -317.08188 -188.01096 4.28953 -0.00554 0.00000 0.00000 0.00000 + C 6.91838 2.64915 10.34386 0.01796 0.01510 0.00591 341.12175 -141.14775 -79.55979 -0.00061 0.00000 0.00000 0.00000 + C 1.25770 2.59682 10.70808 -0.01374 0.01406 -0.00886 590.46506 -49.73075 -603.90410 0.00209 0.00000 0.00000 0.00000 + C 7.64550 3.90971 10.38124 0.00136 -0.03307 0.04412 204.97003 -188.28601 104.80227 -0.01515 0.00000 0.00000 0.00000 + C 0.51583 3.83746 10.76498 0.00674 -0.00703 -0.04891 696.71797 -623.89090 16.05047 -0.01322 0.00000 0.00000 0.00000 +32 +time= 817.000 (fs) Energy= -186.52137 (Hartree) Temperature= 388.034 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.85609 -0.16321 -0.50002 -0.02336 0.00331 -0.00729 -359.85362 -283.81564 249.69530 0.00731 0.00000 0.00000 0.00000 + C 0.19889 -0.11282 -0.71406 -0.03355 -0.04199 -0.00983 -612.22251 567.60105 333.85712 -0.00810 0.00000 0.00000 0.00000 + C 6.57318 1.04651 -0.65634 -0.03131 0.02826 0.00379 218.76671 -150.78137 -688.90291 -0.00588 0.00000 0.00000 0.00000 + C -0.54095 1.09793 -0.72719 -0.00081 -0.02932 0.00414 -523.17610 158.44502 -125.04706 0.02253 0.00000 0.00000 0.00000 + C 2.65947 0.18339 10.71604 0.01724 0.00071 -0.01276 360.47271 87.27113 85.92943 0.00622 0.00000 0.00000 0.00000 + C 5.52041 0.14365 10.38296 -0.00353 0.02351 0.01761 -1024.70682 392.56457 441.51794 0.00684 0.00000 0.00000 0.00000 + C 3.37283 1.42349 10.58835 0.01661 -0.01644 0.00017 627.81489 -396.10214 -471.90787 -0.01343 0.00000 0.00000 0.00000 + C 4.81854 1.37486 10.47639 -0.02861 0.01137 -0.00292 618.03843 87.96364 -493.51569 -0.00584 0.00000 0.00000 0.00000 + C 5.81825 2.27956 -0.60456 0.03987 0.00725 0.00811 170.35419 151.06282 94.45464 -0.01426 0.00000 0.00000 0.00000 + C 0.11847 2.30528 -0.65363 0.06030 0.02784 -0.01569 -235.90597 -159.71141 -208.96865 -0.00229 0.00000 0.00000 0.00000 + C 6.53585 3.56741 -0.64815 0.00573 -0.05736 -0.00806 -276.00216 1019.92127 771.49797 0.01072 0.00000 0.00000 0.00000 + C -0.56593 3.52368 -0.82193 0.01733 0.03791 0.03600 -349.66977 -404.13973 852.02430 -0.01814 0.00000 0.00000 0.00000 + C 2.67753 2.65694 10.60453 -0.00265 -0.01321 0.01880 -3.29005 1097.49110 531.74915 0.01041 0.00000 0.00000 0.00000 + C 5.49855 2.62162 10.42624 0.01223 -0.00559 -0.01009 -637.68145 -519.80902 -674.93117 0.00797 0.00000 0.00000 0.00000 + C 3.36551 3.88557 10.63928 0.03222 -0.00657 -0.01244 -684.07509 246.29318 941.03765 -0.00296 0.00000 0.00000 0.00000 + C 4.81220 3.84980 10.45212 -0.02823 0.00205 0.00969 531.42684 -482.45693 -50.58843 -0.00530 0.00000 0.00000 0.00000 + C 1.59005 -0.14162 -0.58865 0.01025 -0.03291 0.02370 -94.83281 591.79188 -36.32601 -0.00138 0.00000 0.00000 0.00000 + C 4.40685 -0.23197 -0.33493 0.04051 0.03810 -0.00744 -92.64468 -325.32078 -938.16550 0.00078 0.00000 0.00000 0.00000 + C 2.30935 1.05056 -0.48832 0.00722 0.02457 0.00777 -242.01834 -297.59515 -134.85068 0.00381 0.00000 0.00000 0.00000 + C 3.72869 1.01778 -0.37194 -0.01695 -0.00798 -0.00132 -34.71439 265.78006 -436.33208 0.00027 0.00000 0.00000 0.00000 + C 6.93237 0.22114 10.47354 0.00389 -0.03167 -0.03170 64.37727 435.14046 293.36612 0.01473 0.00000 0.00000 0.00000 + C 1.25870 0.11036 10.68321 -0.01735 0.03879 0.01111 -146.84771 -873.21967 133.23086 0.01731 0.00000 0.00000 0.00000 + C 7.63422 1.43176 10.40941 0.02993 -0.00132 0.01951 156.92694 884.17731 852.14235 -0.00054 0.00000 0.00000 0.00000 + C 0.57196 1.37304 10.58590 -0.02870 -0.00256 -0.00188 1283.07287 279.37159 -317.40095 -0.01560 0.00000 0.00000 0.00000 + C 1.63228 2.32752 -0.51251 -0.07220 -0.06333 -0.00519 64.75109 1160.11215 134.31428 0.00105 0.00000 0.00000 0.00000 + C 4.43401 2.23689 -0.40678 -0.00017 0.01448 0.00586 -513.10450 -738.08669 -115.98888 0.01365 0.00000 0.00000 0.00000 + C 2.27322 3.48966 -0.33504 0.04663 0.06507 -0.02114 398.66596 -1513.74425 -380.51462 -0.00323 0.00000 0.00000 0.00000 + C 3.75313 3.47687 -0.26615 -0.04941 -0.01386 -0.01381 -548.20706 -231.95804 -47.03580 -0.00686 0.00000 0.00000 0.00000 + C 6.92254 2.64837 10.34331 0.01007 0.01871 0.00643 415.40007 -78.69665 -55.06274 0.00089 0.00000 0.00000 0.00000 + C 1.26304 2.59690 10.70168 -0.01233 0.01339 -0.00675 533.68233 8.41402 -640.45588 0.00746 0.00000 0.00000 0.00000 + C 7.64761 3.90646 10.38412 0.00029 -0.02702 0.04363 210.60113 -324.99842 287.26726 -0.01685 0.00000 0.00000 0.00000 + C 0.52307 3.83093 10.76312 -0.00126 -0.00420 -0.04848 724.60160 -652.96535 -186.08945 -0.01131 0.00000 0.00000 0.00000 +32 +time= 818.000 (fs) Energy= -186.51787 (Hartree) Temperature= 364.198 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.85153 -0.16591 -0.49783 -0.02163 0.01196 -0.00900 -456.42728 -270.14489 219.59498 0.00896 0.00000 0.00000 0.00000 + C 0.19139 -0.10888 -0.71113 -0.02498 -0.04668 -0.00880 -750.91220 393.99882 293.27098 -0.00931 0.00000 0.00000 0.00000 + C 6.57407 1.04617 -0.66307 -0.03766 0.02938 0.00653 89.33496 -33.92033 -673.16731 -0.00661 0.00000 0.00000 0.00000 + C -0.54621 1.09830 -0.72827 0.00401 -0.02768 0.00380 -526.50425 37.21444 -107.87887 0.02525 0.00000 0.00000 0.00000 + C 2.66378 0.18429 10.71637 0.01108 0.00170 -0.01202 431.75325 90.20948 33.22951 0.00739 0.00000 0.00000 0.00000 + C 5.51002 0.14855 10.38811 0.01354 0.01433 0.01552 -1039.30989 489.77338 514.39897 0.00711 0.00000 0.00000 0.00000 + C 3.37980 1.41885 10.58364 0.00934 -0.00475 0.00186 696.50753 -464.06409 -471.15413 -0.01917 0.00000 0.00000 0.00000 + C 4.82353 1.37621 10.47133 -0.03860 0.00914 -0.00154 499.74299 134.98796 -505.52232 0.00158 0.00000 0.00000 0.00000 + C 5.82161 2.28137 -0.60328 0.03280 0.00573 0.00831 335.20133 181.03680 128.04413 -0.01782 0.00000 0.00000 0.00000 + C 0.11860 2.30484 -0.65637 0.05763 0.02963 -0.01379 13.42063 -44.61200 -273.79164 -0.00521 0.00000 0.00000 0.00000 + C 6.53332 3.57524 -0.64077 0.00863 -0.06887 -0.00896 -252.28050 782.78248 738.24696 0.01342 0.00000 0.00000 0.00000 + C -0.56871 3.52121 -0.81192 0.01736 0.04268 0.03392 -278.01204 -247.39204 1000.93033 -0.01725 0.00000 0.00000 0.00000 + C 2.67739 2.66737 10.61063 0.00263 -0.02880 0.01628 -14.24271 1042.87064 609.55744 0.00992 0.00000 0.00000 0.00000 + C 5.49268 2.61619 10.41908 0.02484 0.00176 -0.00933 -587.11663 -542.92919 -716.56994 0.00677 0.00000 0.00000 0.00000 + C 3.36001 3.88776 10.64818 0.04325 -0.00709 -0.01479 -550.83103 219.11343 889.65497 0.00051 0.00000 0.00000 0.00000 + C 4.81635 3.84506 10.45202 -0.03697 0.00691 0.01109 414.70411 -473.96463 -10.47786 -0.00859 0.00000 0.00000 0.00000 + C 1.58953 -0.13706 -0.58803 0.00600 -0.03993 0.02312 -52.43145 455.72259 61.73521 -0.00645 0.00000 0.00000 0.00000 + C 4.40760 -0.23364 -0.34461 0.03341 0.03664 -0.00480 74.85512 -167.78082 -968.86302 -0.00256 0.00000 0.00000 0.00000 + C 2.30723 1.04860 -0.48935 0.00726 0.03036 0.00776 -212.15588 -196.02000 -102.68260 0.00347 0.00000 0.00000 0.00000 + C 3.72764 1.02011 -0.37635 -0.01844 -0.01631 -0.00164 -104.76975 232.80008 -441.71747 0.00243 0.00000 0.00000 0.00000 + C 6.93317 0.22418 10.47517 0.00234 -0.03226 -0.03031 80.48398 304.22035 162.34983 0.00807 0.00000 0.00000 0.00000 + C 1.25652 0.10323 10.68500 -0.00928 0.04683 0.00983 -218.57209 -712.85623 179.20701 0.01499 0.00000 0.00000 0.00000 + C 7.63703 1.44055 10.41874 0.03284 -0.01181 0.01683 280.69743 878.72895 932.84826 0.00147 0.00000 0.00000 0.00000 + C 0.58361 1.37573 10.58265 -0.03745 -0.00821 -0.00080 1164.43041 268.77168 -325.13098 -0.01808 0.00000 0.00000 0.00000 + C 1.62994 2.33651 -0.51138 -0.07598 -0.08379 -0.00785 -233.75628 898.26017 112.92634 0.00343 0.00000 0.00000 0.00000 + C 4.42887 2.23011 -0.40770 0.00792 0.02367 0.00535 -513.77762 -678.23217 -91.68134 0.01434 0.00000 0.00000 0.00000 + C 2.27914 3.47721 -0.33972 0.04304 0.08766 -0.01913 591.47587 -1244.72734 -467.85426 0.00192 0.00000 0.00000 0.00000 + C 3.74560 3.47398 -0.26719 -0.03926 -0.01449 -0.01522 -752.50061 -289.24376 -104.06770 -0.00800 0.00000 0.00000 0.00000 + C 6.92711 2.64835 10.34302 0.00222 0.02071 0.00703 457.05499 -1.32003 -28.40039 0.00239 0.00000 0.00000 0.00000 + C 1.26787 2.59754 10.69500 -0.01029 0.01212 -0.00479 482.71739 63.75528 -668.28443 0.01238 0.00000 0.00000 0.00000 + C 7.64973 3.90209 10.38879 -0.00084 -0.02016 0.04213 211.80075 -436.70475 467.73553 -0.01762 0.00000 0.00000 0.00000 + C 0.53027 3.82423 10.75926 -0.00880 -0.00040 -0.04717 719.41948 -670.33431 -386.48620 -0.00913 0.00000 0.00000 0.00000 +32 +time= 819.000 (fs) Energy= -186.51585 (Hartree) Temperature= 344.770 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.84607 -0.16812 -0.49600 -0.01809 0.01878 -0.01088 -545.84853 -220.70995 182.46668 0.01023 0.00000 0.00000 0.00000 + C 0.18284 -0.10687 -0.70856 -0.01553 -0.04958 -0.00734 -854.16876 200.98961 256.98141 -0.00993 0.00000 0.00000 0.00000 + C 6.57341 1.04705 -0.66953 -0.04155 0.02875 0.00910 -66.37873 87.56660 -646.10218 -0.00684 0.00000 0.00000 0.00000 + C -0.55131 1.09753 -0.72919 0.00869 -0.02376 0.00340 -509.90410 -77.20979 -92.10696 0.02661 0.00000 0.00000 0.00000 + C 2.66856 0.18526 10.71620 0.00464 0.00238 -0.01121 477.57150 97.24414 -16.40855 0.00795 0.00000 0.00000 0.00000 + C 5.50019 0.15404 10.39389 0.02888 0.00407 0.01317 -983.33480 549.03950 578.63681 0.00685 0.00000 0.00000 0.00000 + C 3.38715 1.41401 10.57901 0.00152 0.00610 0.00369 735.12111 -483.68337 -463.38282 -0.02377 0.00000 0.00000 0.00000 + C 4.82693 1.37794 10.46622 -0.04605 0.00687 -0.00028 340.15794 172.78744 -511.80168 0.00919 0.00000 0.00000 0.00000 + C 5.82631 2.28341 -0.60165 0.02399 0.00418 0.00851 470.80853 204.74051 162.48712 -0.02014 0.00000 0.00000 0.00000 + C 0.12112 2.30561 -0.65968 0.05213 0.02844 -0.01173 251.68823 77.88666 -330.73626 -0.00773 0.00000 0.00000 0.00000 + C 6.53116 3.58022 -0.63376 0.01117 -0.07600 -0.00940 -216.59355 498.03429 701.27375 0.01512 0.00000 0.00000 0.00000 + C -0.57078 3.52050 -0.80051 0.01693 0.04508 0.03129 -206.21330 -70.92742 1141.25160 -0.01563 0.00000 0.00000 0.00000 + C 2.67736 2.67661 10.61740 0.00732 -0.04228 0.01346 -3.35849 923.80816 676.95124 0.00889 0.00000 0.00000 0.00000 + C 5.48784 2.61083 10.41153 0.03547 0.00988 -0.00832 -484.41689 -535.63994 -755.08541 0.00511 0.00000 0.00000 0.00000 + C 3.35629 3.88966 10.65646 0.05148 -0.00766 -0.01672 -371.98833 189.79545 828.56311 0.00414 0.00000 0.00000 0.00000 + C 4.81897 3.84060 10.45237 -0.04251 0.01169 0.01215 261.84822 -445.39514 35.46256 -0.01140 0.00000 0.00000 0.00000 + C 1.58925 -0.13416 -0.58646 0.00197 -0.04417 0.02203 -27.63571 290.64240 157.41375 -0.01095 0.00000 0.00000 0.00000 + C 4.40973 -0.23381 -0.35450 0.02384 0.03274 -0.00206 212.97640 -16.30519 -988.62839 -0.00575 0.00000 0.00000 0.00000 + C 2.30541 1.04790 -0.49006 0.00538 0.03323 0.00753 -182.11257 -70.49500 -70.50491 0.00373 0.00000 0.00000 0.00000 + C 3.72583 1.02176 -0.38084 -0.01817 -0.02250 -0.00193 -181.01928 165.36038 -448.42606 0.00473 0.00000 0.00000 0.00000 + C 6.93407 0.22589 10.47554 0.00145 -0.03124 -0.02816 90.16661 170.84514 37.09661 0.00139 0.00000 0.00000 0.00000 + C 1.25395 0.09804 10.68720 -0.00102 0.05261 0.00830 -256.91469 -519.23851 219.91725 0.01196 0.00000 0.00000 0.00000 + C 7.64120 1.44884 10.42876 0.03347 -0.02214 0.01367 416.46964 829.91003 1002.50969 0.00301 0.00000 0.00000 0.00000 + C 0.59370 1.37808 10.57936 -0.04450 -0.01270 0.00061 1009.59138 234.80834 -328.38468 -0.01951 0.00000 0.00000 0.00000 + C 1.62446 2.34202 -0.51057 -0.07420 -0.09509 -0.00936 -547.89582 551.84792 80.55801 0.00452 0.00000 0.00000 0.00000 + C 4.42406 2.22430 -0.40839 0.01513 0.03158 0.00481 -481.03963 -580.38423 -69.49994 0.01408 0.00000 0.00000 0.00000 + C 2.28683 3.46839 -0.34519 0.03421 0.10095 -0.01778 769.41877 -882.29336 -546.87007 0.00642 0.00000 0.00000 0.00000 + C 3.73646 3.47049 -0.26886 -0.02577 -0.01263 -0.01661 -914.81918 -349.16279 -166.94117 -0.00848 0.00000 0.00000 0.00000 + C 6.93177 2.64920 10.34303 -0.00493 0.02077 0.00772 466.25221 84.31334 0.73594 0.00383 0.00000 0.00000 0.00000 + C 1.27227 2.59868 10.68812 -0.00789 0.01011 -0.00303 440.17413 113.87654 -688.01426 0.01665 0.00000 0.00000 0.00000 + C 7.65181 3.89689 10.39521 -0.00196 -0.01281 0.03968 208.33619 -520.06281 642.01750 -0.01741 0.00000 0.00000 0.00000 + C 0.53710 3.81751 10.75345 -0.01541 0.00438 -0.04499 683.06150 -671.98896 -581.42969 -0.00686 0.00000 0.00000 0.00000 +32 +time= 820.000 (fs) Energy= -186.51648 (Hartree) Temperature= 339.643 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.83986 -0.16955 -0.49463 -0.01257 0.02296 -0.01291 -620.65106 -143.06994 137.57246 0.01095 0.00000 0.00000 0.00000 + C 0.17366 -0.10691 -0.70629 -0.00593 -0.05039 -0.00552 -918.37717 -4.00827 226.72802 -0.00978 0.00000 0.00000 0.00000 + C 6.57102 1.04911 -0.67562 -0.04249 0.02644 0.01138 -238.15922 206.41088 -608.37359 -0.00658 0.00000 0.00000 0.00000 + C -0.55605 1.09578 -0.72997 0.01275 -0.01809 0.00291 -473.96998 -175.45645 -77.97793 0.02647 0.00000 0.00000 0.00000 + C 2.67353 0.18633 10.71558 -0.00145 0.00258 -0.01030 496.74514 107.08607 -62.66420 0.00791 0.00000 0.00000 0.00000 + C 5.49155 0.15970 10.40023 0.04158 -0.00634 0.01066 -863.95138 565.85390 633.19303 0.00606 0.00000 0.00000 0.00000 + C 3.39456 1.40943 10.57453 -0.00664 0.01547 0.00564 741.39831 -458.45790 -448.05821 -0.02697 0.00000 0.00000 0.00000 + C 4.82843 1.37995 10.46109 -0.05010 0.00464 0.00075 149.73381 201.17408 -512.86453 0.01651 0.00000 0.00000 0.00000 + C 5.83201 2.28563 -0.59967 0.01403 0.00271 0.00867 569.97753 222.03119 197.76897 -0.02097 0.00000 0.00000 0.00000 + C 0.12579 2.30757 -0.66347 0.04390 0.02456 -0.00951 467.19835 195.48797 -379.14428 -0.00948 0.00000 0.00000 0.00000 + C 6.52945 3.58206 -0.62713 0.01286 -0.07796 -0.00930 -170.44130 183.79005 662.48428 0.01560 0.00000 0.00000 0.00000 + C -0.57214 3.52165 -0.78780 0.01609 0.04479 0.02813 -136.21263 115.43339 1270.71281 -0.01343 0.00000 0.00000 0.00000 + C 2.67763 2.68410 10.62473 0.01135 -0.05282 0.01046 26.88310 748.98992 732.69571 0.00742 0.00000 0.00000 0.00000 + C 5.48446 2.60588 10.40363 0.04326 0.01809 -0.00701 -337.76648 -494.79129 -789.38498 0.00303 0.00000 0.00000 0.00000 + C 3.35469 3.89124 10.66406 0.05645 -0.00836 -0.01818 -159.16409 158.12353 759.53280 0.00765 0.00000 0.00000 0.00000 + C 4.81983 3.83663 10.45323 -0.04461 0.01604 0.01277 86.06611 -397.04939 85.78631 -0.01358 0.00000 0.00000 0.00000 + C 1.58906 -0.13308 -0.58397 -0.00108 -0.04560 0.02056 -19.49954 108.02881 248.57040 -0.01466 0.00000 0.00000 0.00000 + C 4.41285 -0.23262 -0.36447 0.01259 0.02716 0.00075 311.55285 119.05889 -997.05882 -0.00842 0.00000 0.00000 0.00000 + C 2.30381 1.04857 -0.49045 0.00154 0.03285 0.00702 -159.87557 66.89897 -39.27814 0.00465 0.00000 0.00000 0.00000 + C 3.72327 1.02248 -0.38540 -0.01600 -0.02594 -0.00221 -256.15630 72.31454 -456.32524 0.00689 0.00000 0.00000 0.00000 + C 6.93504 0.22631 10.47475 0.00123 -0.02881 -0.02525 96.13719 41.68994 -79.23466 -0.00491 0.00000 0.00000 0.00000 + C 1.25134 0.09502 10.68974 0.00667 0.05569 0.00652 -261.14688 -301.72852 254.31052 0.00843 0.00000 0.00000 0.00000 + C 7.64674 1.45623 10.43935 0.03169 -0.03144 0.01005 554.84716 738.37799 1059.13287 0.00396 0.00000 0.00000 0.00000 + C 0.60196 1.37990 10.57611 -0.04953 -0.01561 0.00226 825.59998 182.29580 -325.78583 -0.01988 0.00000 0.00000 0.00000 + C 1.61592 2.34361 -0.51015 -0.06556 -0.09562 -0.00953 -854.69475 158.69521 41.93910 0.00420 0.00000 0.00000 0.00000 + C 4.41988 2.21981 -0.40889 0.02073 0.03737 0.00427 -418.50656 -449.82647 -49.53656 0.01280 0.00000 0.00000 0.00000 + C 2.29594 3.46374 -0.35139 0.01891 0.10346 -0.01737 910.84008 -464.90166 -620.29742 0.00971 0.00000 0.00000 0.00000 + C 3.72624 3.46647 -0.27121 -0.00954 -0.00873 -0.01781 -1021.38376 -401.36594 -235.51356 -0.00794 0.00000 0.00000 0.00000 + C 6.93623 2.65090 10.34336 -0.01077 0.01859 0.00846 445.84489 170.17904 32.73839 0.00516 0.00000 0.00000 0.00000 + C 1.27635 2.60023 10.68111 -0.00549 0.00734 -0.00146 407.55770 155.66248 -700.46654 0.02009 0.00000 0.00000 0.00000 + C 7.65381 3.89116 10.40327 -0.00302 -0.00526 0.03627 200.22733 -573.04501 806.17264 -0.01623 0.00000 0.00000 0.00000 + C 0.54329 3.81097 10.74577 -0.02065 0.01021 -0.04204 619.34713 -653.88182 -767.37379 -0.00466 0.00000 0.00000 0.00000 +32 +time= 821.000 (fs) Energy= -186.51991 (Hartree) Temperature= 353.385 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.83314 -0.17003 -0.49379 -0.00525 0.02409 -0.01500 -672.63089 -48.14290 84.31088 0.01099 0.00000 0.00000 0.00000 + C 0.16423 -0.10903 -0.70425 0.00333 -0.04880 -0.00348 -942.90506 -212.35527 203.99950 -0.00880 0.00000 0.00000 0.00000 + C 6.56689 1.05227 -0.68123 -0.04024 0.02253 0.01339 -413.87328 315.71666 -561.22964 -0.00594 0.00000 0.00000 0.00000 + C -0.56026 1.09327 -0.73063 0.01569 -0.01142 0.00240 -421.27351 -250.26427 -65.83135 0.02473 0.00000 0.00000 0.00000 + C 2.67843 0.18751 10.71453 -0.00668 0.00227 -0.00937 490.73390 117.74718 -105.15088 0.00733 0.00000 0.00000 0.00000 + C 5.48463 0.16509 10.40700 0.05099 -0.01586 0.00801 -692.04842 539.65828 677.38428 0.00479 0.00000 0.00000 0.00000 + C 3.40170 1.40548 10.57028 -0.01496 0.02303 0.00760 713.93280 -394.49140 -424.63970 -0.02856 0.00000 0.00000 0.00000 + C 4.82786 1.38215 10.45599 -0.05010 0.00262 0.00152 -57.41705 220.35674 -509.63576 0.02307 0.00000 0.00000 0.00000 + C 5.83829 2.28797 -0.59734 0.00344 0.00131 0.00875 627.94509 233.25973 233.73746 -0.02016 0.00000 0.00000 0.00000 + C 0.13228 2.31054 -0.66765 0.03296 0.01859 -0.00719 648.66287 297.03653 -418.34154 -0.01028 0.00000 0.00000 0.00000 + C 6.52828 3.58067 -0.62089 0.01360 -0.07441 -0.00872 -117.29251 -138.54067 624.16099 0.01482 0.00000 0.00000 0.00000 + C -0.57283 3.52466 -0.77393 0.01485 0.04172 0.02447 -69.73127 300.61844 1387.10972 -0.01084 0.00000 0.00000 0.00000 + C 2.67836 2.68940 10.63249 0.01478 -0.05988 0.00733 73.77174 530.59212 776.03970 0.00562 0.00000 0.00000 0.00000 + C 5.48287 2.60168 10.39545 0.04771 0.02562 -0.00538 -158.94902 -419.98005 -818.25016 0.00061 0.00000 0.00000 0.00000 + C 3.35544 3.89247 10.67090 0.05783 -0.00924 -0.01917 74.18536 123.56901 684.49583 0.01084 0.00000 0.00000 0.00000 + C 4.81884 3.83332 10.45462 -0.04321 0.01968 0.01294 -98.39013 -330.71585 138.67666 -0.01495 0.00000 0.00000 0.00000 + C 1.58882 -0.13388 -0.58064 -0.00283 -0.04437 0.01877 -23.97346 -80.49502 333.70240 -0.01754 0.00000 0.00000 0.00000 + C 4.41648 -0.23030 -0.37441 0.00045 0.02060 0.00347 363.57157 231.34545 -993.86120 -0.01025 0.00000 0.00000 0.00000 + C 2.30227 1.05059 -0.49055 -0.00385 0.02925 0.00628 -153.53271 202.72678 -10.13486 0.00606 0.00000 0.00000 0.00000 + C 3.72005 1.02214 -0.39005 -0.01223 -0.02607 -0.00242 -322.35356 -34.92167 -465.35321 0.00860 0.00000 0.00000 0.00000 + C 6.93605 0.22554 10.47291 0.00166 -0.02534 -0.02168 101.19409 -77.42417 -183.52005 -0.01055 0.00000 0.00000 0.00000 + C 1.24900 0.09430 10.69256 0.01329 0.05571 0.00459 -233.60533 -71.47529 281.39428 0.00466 0.00000 0.00000 0.00000 + C 7.65360 1.46231 10.45036 0.02742 -0.03905 0.00601 685.86383 608.37341 1100.79823 0.00426 0.00000 0.00000 0.00000 + C 0.60817 1.38108 10.57294 -0.05232 -0.01679 0.00414 620.78278 117.77701 -316.32588 -0.01918 0.00000 0.00000 0.00000 + C 1.60466 2.34125 -0.51013 -0.05002 -0.08614 -0.00855 -1125.76669 -236.65980 2.64386 0.00281 0.00000 0.00000 0.00000 + C 4.41655 2.21685 -0.40921 0.02428 0.04041 0.00369 -332.81140 -295.29933 -31.78525 0.01049 0.00000 0.00000 0.00000 + C 2.30583 3.46337 -0.35831 -0.00248 0.09609 -0.01767 989.00370 -37.12707 -691.99008 0.01161 0.00000 0.00000 0.00000 + C 3.71563 3.46210 -0.27430 0.00851 -0.00337 -0.01876 -1060.85506 -437.44434 -309.02600 -0.00629 0.00000 0.00000 0.00000 + C 6.94024 2.65337 10.34404 -0.01496 0.01415 0.00935 401.27208 247.03203 67.84286 0.00628 0.00000 0.00000 0.00000 + C 1.28019 2.60209 10.67405 -0.00337 0.00393 -0.00014 384.83235 186.00771 -706.38069 0.02257 0.00000 0.00000 0.00000 + C 7.65569 3.88521 10.41284 -0.00402 0.00221 0.03203 187.70742 -594.80339 956.23628 -0.01409 0.00000 0.00000 0.00000 + C 0.54863 3.80486 10.73636 -0.02414 0.01687 -0.03836 533.94976 -611.67658 -941.07669 -0.00269 0.00000 0.00000 0.00000 +32 +time= 822.000 (fs) Energy= -186.52520 (Hartree) Temperature= 383.172 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.82619 -0.16951 -0.49356 0.00348 0.02232 -0.01701 -694.34115 51.46393 22.44658 0.01027 0.00000 0.00000 0.00000 + C 0.15494 -0.11318 -0.70235 0.01188 -0.04446 -0.00123 -929.14906 -414.11056 189.77345 -0.00704 0.00000 0.00000 0.00000 + C 6.56108 1.05636 -0.68629 -0.03486 0.01716 0.01502 -580.28383 408.89628 -505.74077 -0.00503 0.00000 0.00000 0.00000 + C -0.56383 1.09030 -0.73118 0.01722 -0.00455 0.00183 -356.43826 -297.46344 -55.76339 0.02140 0.00000 0.00000 0.00000 + C 2.68306 0.18878 10.71309 -0.01079 0.00135 -0.00839 463.08501 127.13301 -143.73864 0.00620 0.00000 0.00000 0.00000 + C 5.47981 0.16983 10.41411 0.05669 -0.02352 0.00534 -481.23161 474.09315 710.66862 0.00310 0.00000 0.00000 0.00000 + C 3.40822 1.40249 10.56635 -0.02326 0.02856 0.00956 652.07892 -299.28188 -393.06369 -0.02842 0.00000 0.00000 0.00000 + C 4.82521 1.38447 10.45096 -0.04564 0.00088 0.00200 -264.58990 231.18433 -503.19433 0.02844 0.00000 0.00000 0.00000 + C 5.84471 2.29035 -0.59464 -0.00733 0.00001 0.00871 642.15016 238.69596 270.07790 -0.01770 0.00000 0.00000 0.00000 + C 0.14012 2.31428 -0.67213 0.01943 0.01125 -0.00489 784.92315 373.90569 -447.91764 -0.01013 0.00000 0.00000 0.00000 + C 6.52767 3.57621 -0.61501 0.01340 -0.06561 -0.00773 -61.10104 -446.16627 588.25811 0.01288 0.00000 0.00000 0.00000 + C -0.57292 3.52939 -0.75905 0.01315 0.03558 0.02042 -8.34489 473.13467 1488.41879 -0.00802 0.00000 0.00000 0.00000 + C 2.67971 2.69223 10.64055 0.01763 -0.06324 0.00417 134.87446 283.00636 806.50206 0.00359 0.00000 0.00000 0.00000 + C 5.48325 2.59854 10.38705 0.04855 0.03173 -0.00343 38.30941 -314.05885 -840.33810 -0.00210 0.00000 0.00000 0.00000 + C 3.35857 3.89333 10.67696 0.05543 -0.01026 -0.01971 313.25049 85.36009 605.39723 0.01353 0.00000 0.00000 0.00000 + C 4.81607 3.83083 10.45654 -0.03830 0.02241 0.01262 -277.06460 -249.33833 192.33780 -0.01536 0.00000 0.00000 0.00000 + C 1.58846 -0.13652 -0.57652 -0.00338 -0.04069 0.01672 -35.67894 -263.93278 411.47364 -0.01967 0.00000 0.00000 0.00000 + C 4.42014 -0.22714 -0.38420 -0.01158 0.01366 0.00605 365.43297 316.53080 -979.38426 -0.01101 0.00000 0.00000 0.00000 + C 2.30058 1.05383 -0.49039 -0.01005 0.02272 0.00540 -169.46505 323.66510 15.97690 0.00758 0.00000 0.00000 0.00000 + C 3.71632 1.02071 -0.39481 -0.00724 -0.02293 -0.00257 -372.91969 -142.71574 -475.22806 0.00961 0.00000 0.00000 0.00000 + C 6.93713 0.22371 10.47018 0.00262 -0.02122 -0.01752 108.01985 -182.19840 -273.00470 -0.01532 0.00000 0.00000 0.00000 + C 1.24721 0.09589 10.69556 0.01855 0.05270 0.00248 -178.66312 158.85407 300.51925 0.00086 0.00000 0.00000 0.00000 + C 7.66160 1.46678 10.46162 0.02077 -0.04444 0.00160 799.23077 446.91324 1125.77491 0.00395 0.00000 0.00000 0.00000 + C 0.61221 1.38156 10.56995 -0.05268 -0.01616 0.00614 404.44434 48.36372 -299.05479 -0.01742 0.00000 0.00000 0.00000 + C 1.59133 2.33532 -0.51045 -0.02904 -0.06938 -0.00687 -1332.57589 -592.79234 -32.57660 0.00109 0.00000 0.00000 0.00000 + C 4.41422 2.21557 -0.40937 0.02564 0.04051 0.00309 -232.45969 -128.23000 -16.37686 0.00729 0.00000 0.00000 0.00000 + C 2.31562 3.46697 -0.36596 -0.02754 0.08161 -0.01820 978.73860 360.18780 -764.90232 0.01221 0.00000 0.00000 0.00000 + C 3.70538 3.45759 -0.27817 0.02713 0.00278 -0.01937 -1025.67987 -451.36620 -386.44155 -0.00371 0.00000 0.00000 0.00000 + C 6.94364 2.65642 10.34510 -0.01729 0.00772 0.01036 339.38420 305.54640 106.64608 0.00711 0.00000 0.00000 0.00000 + C 1.28390 2.60412 10.66698 -0.00180 0.00016 0.00101 370.88518 202.28083 -706.80708 0.02401 0.00000 0.00000 0.00000 + C 7.65740 3.87936 10.42372 -0.00495 0.00933 0.02709 171.05199 -585.64526 1088.79947 -0.01111 0.00000 0.00000 0.00000 + C 0.55297 3.79944 10.72537 -0.02565 0.02401 -0.03407 434.12709 -541.91537 -1099.53801 -0.00106 0.00000 0.00000 0.00000 +32 +time= 823.000 (fs) Energy= -186.53094 (Hartree) Temperature= 420.729 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.81939 -0.16808 -0.49404 0.01277 0.01817 -0.01874 -679.99578 143.74928 -47.70451 0.00878 0.00000 0.00000 0.00000 + C 0.14614 -0.11915 -0.70051 0.01957 -0.03726 0.00110 -880.07391 -597.94625 184.86645 -0.00464 0.00000 0.00000 0.00000 + C 6.55384 1.06116 -0.69072 -0.02665 0.01049 0.01628 -724.45952 479.84418 -443.47809 -0.00401 0.00000 0.00000 0.00000 + C -0.56668 1.08714 -0.73166 0.01723 0.00183 0.00121 -285.25798 -316.26196 -48.02460 0.01658 0.00000 0.00000 0.00000 + C 2.68725 0.19011 10.71131 -0.01355 -0.00016 -0.00741 418.45269 132.71513 -178.23535 0.00456 0.00000 0.00000 0.00000 + C 5.47735 0.17360 10.42144 0.05857 -0.02862 0.00270 -246.85317 376.83262 732.94323 0.00108 0.00000 0.00000 0.00000 + C 3.41378 1.40068 10.56281 -0.03122 0.03195 0.01145 555.88271 -181.20857 -353.34014 -0.02652 0.00000 0.00000 0.00000 + C 4.82068 1.38681 10.44601 -0.03672 -0.00048 0.00217 -453.30418 234.81602 -494.74274 0.03229 0.00000 0.00000 0.00000 + C 5.85083 2.29274 -0.59157 -0.01787 -0.00138 0.00856 611.81848 238.72287 306.26288 -0.01375 0.00000 0.00000 0.00000 + C 0.14878 2.31848 -0.67681 0.00354 0.00339 -0.00269 865.22960 420.42571 -467.96206 -0.00920 0.00000 0.00000 0.00000 + C 6.52761 3.56904 -0.60944 0.01260 -0.05220 -0.00650 -5.72453 -717.43188 556.48692 0.01002 0.00000 0.00000 0.00000 + C -0.57246 3.53559 -0.74332 0.01092 0.02644 0.01616 46.01225 620.25372 1573.04481 -0.00507 0.00000 0.00000 0.00000 + C 2.68179 2.69245 10.64879 0.01978 -0.06293 0.00104 207.74456 21.54655 823.90901 0.00145 0.00000 0.00000 0.00000 + C 5.48564 2.59672 10.37850 0.04576 0.03575 -0.00112 239.03026 -182.86435 -854.34621 -0.00498 0.00000 0.00000 0.00000 + C 3.36399 3.89376 10.68220 0.04926 -0.01140 -0.01975 542.40761 42.93170 524.09002 0.01560 0.00000 0.00000 0.00000 + C 4.81172 3.82926 10.45899 -0.03000 0.02406 0.01180 -435.43439 -156.66566 244.70282 -0.01468 0.00000 0.00000 0.00000 + C 1.58796 -0.14084 -0.57172 -0.00305 -0.03486 0.01435 -49.67462 -432.17421 480.76122 -0.02109 0.00000 0.00000 0.00000 + C 4.42331 -0.22341 -0.39375 -0.02258 0.00681 0.00838 317.53174 372.99830 -954.20039 -0.01061 0.00000 0.00000 0.00000 + C 2.29847 1.05801 -0.49001 -0.01608 0.01385 0.00442 -211.06026 417.61481 38.49180 0.00878 0.00000 0.00000 0.00000 + C 3.71229 1.01833 -0.39966 -0.00183 -0.01682 -0.00261 -402.87618 -237.50616 -485.68369 0.00980 0.00000 0.00000 0.00000 + C 6.93832 0.22101 10.46673 0.00397 -0.01679 -0.01292 118.81489 -269.94171 -345.26642 -0.01913 0.00000 0.00000 0.00000 + C 1.24619 0.09966 10.69867 0.02229 0.04680 0.00016 -102.00281 376.75511 310.93498 -0.00272 0.00000 0.00000 0.00000 + C 7.67045 1.46941 10.47295 0.01190 -0.04740 -0.00307 885.09110 263.19169 1132.58409 0.00312 0.00000 0.00000 0.00000 + C 0.61408 1.38138 10.56722 -0.05058 -0.01378 0.00822 186.63019 -18.44716 -273.50029 -0.01466 0.00000 0.00000 0.00000 + C 1.57681 2.32652 -0.51106 -0.00491 -0.04872 -0.00495 -1452.66209 -879.64669 -60.80039 -0.00018 0.00000 0.00000 0.00000 + C 4.41296 2.21596 -0.40940 0.02493 0.03783 0.00243 -126.47132 39.24931 -3.43537 0.00349 0.00000 0.00000 0.00000 + C 2.32427 3.47394 -0.37436 -0.05273 0.06319 -0.01839 864.82971 697.61537 -839.95175 0.01173 0.00000 0.00000 0.00000 + C 3.69624 3.45319 -0.28283 0.04442 0.00921 -0.01960 -913.54926 -439.85691 -466.35247 -0.00064 0.00000 0.00000 0.00000 + C 6.94632 2.65980 10.34660 -0.01773 -0.00014 0.01149 267.87703 337.47906 149.64481 0.00760 0.00000 0.00000 0.00000 + C 1.28754 2.60615 10.65995 -0.00100 -0.00358 0.00196 363.42157 202.95478 -702.47244 0.02433 0.00000 0.00000 0.00000 + C 7.65891 3.87389 10.43573 -0.00576 0.01567 0.02164 150.57215 -547.07838 1200.99400 -0.00746 0.00000 0.00000 0.00000 + C 0.55625 3.79501 10.71296 -0.02510 0.03105 -0.02923 328.05347 -442.66632 -1240.22014 0.00013 0.00000 0.00000 0.00000 +32 +time= 824.000 (fs) Energy= -186.53575 (Hartree) Temperature= 456.372 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.81312 -0.16589 -0.49529 0.02164 0.01235 -0.02009 -627.22287 218.88417 -125.00785 0.00663 0.00000 0.00000 0.00000 + C 0.13815 -0.12667 -0.69861 0.02632 -0.02712 0.00338 -799.17256 -751.99196 189.58597 -0.00183 0.00000 0.00000 0.00000 + C 6.54549 1.06639 -0.69448 -0.01629 0.00284 0.01718 -834.67065 523.22388 -375.98090 -0.00299 0.00000 0.00000 0.00000 + C -0.56882 1.08405 -0.73209 0.01588 0.00720 0.00060 -214.02926 -308.68570 -42.81337 0.01053 0.00000 0.00000 0.00000 + C 2.69087 0.19143 10.70922 -0.01501 -0.00217 -0.00643 362.40747 132.05130 -208.68584 0.00242 0.00000 0.00000 0.00000 + C 5.47730 0.17619 10.42888 0.05669 -0.03074 0.00005 -4.71051 258.52371 744.28890 -0.00116 0.00000 0.00000 0.00000 + C 3.41805 1.40019 10.55976 -0.03835 0.03307 0.01325 426.80057 -49.11379 -305.82619 -0.02296 0.00000 0.00000 0.00000 + C 4.81463 1.38914 10.44116 -0.02388 -0.00157 0.00212 -605.14544 232.81904 -485.56696 0.03440 0.00000 0.00000 0.00000 + C 5.85621 2.29507 -0.58816 -0.02769 -0.00286 0.00829 537.92286 233.01798 341.84154 -0.00859 0.00000 0.00000 0.00000 + C 0.15757 2.32283 -0.68160 -0.01394 -0.00431 -0.00064 879.83227 434.44660 -478.89317 -0.00770 0.00000 0.00000 0.00000 + C 6.52807 3.55970 -0.60414 0.01148 -0.03532 -0.00516 46.34859 -933.26978 529.80756 0.00658 0.00000 0.00000 0.00000 + C -0.57155 3.54289 -0.72692 0.00805 0.01446 0.01176 91.13105 729.56596 1640.05117 -0.00202 0.00000 0.00000 0.00000 + C 2.68468 2.69006 10.65707 0.02101 -0.05920 -0.00206 289.52755 -238.63912 828.38684 -0.00069 0.00000 0.00000 0.00000 + C 5.48992 2.59636 10.36991 0.03957 0.03732 0.00149 428.19627 -35.04534 -858.79238 -0.00789 0.00000 0.00000 0.00000 + C 3.37145 3.89371 10.68663 0.03947 -0.01243 -0.01935 746.03640 -4.18655 442.61809 0.01697 0.00000 0.00000 0.00000 + C 4.80612 3.82869 10.46193 -0.01852 0.02467 0.01044 -559.49268 -57.18454 293.66788 -0.01286 0.00000 0.00000 0.00000 + C 1.58734 -0.14660 -0.56631 -0.00252 -0.02732 0.01164 -62.29126 -576.31523 540.29642 -0.02178 0.00000 0.00000 0.00000 + C 4.42555 -0.21940 -0.40294 -0.03159 0.00034 0.01033 224.14494 401.14986 -919.35064 -0.00909 0.00000 0.00000 0.00000 + C 2.29569 1.06275 -0.48944 -0.02087 0.00337 0.00350 -277.55999 474.87332 56.96528 0.00934 0.00000 0.00000 0.00000 + C 3.70819 1.01526 -0.40463 0.00323 -0.00843 -0.00251 -410.45605 -307.03421 -496.27926 0.00914 0.00000 0.00000 0.00000 + C 6.93967 0.21762 10.46274 0.00553 -0.01235 -0.00794 135.21785 -339.35094 -398.48154 -0.02192 0.00000 0.00000 0.00000 + C 1.24610 0.10536 10.70179 0.02455 0.03856 -0.00226 -9.85069 570.26357 311.79386 -0.00589 0.00000 0.00000 0.00000 + C 7.67979 1.47009 10.48415 0.00117 -0.04803 -0.00795 934.26131 67.21458 1120.06039 0.00190 0.00000 0.00000 0.00000 + C 0.61385 1.38063 10.56482 -0.04601 -0.00993 0.01023 -22.51151 -75.41038 -239.33225 -0.01100 0.00000 0.00000 0.00000 + C 1.56208 2.31571 -0.51187 0.01983 -0.02708 -0.00315 -1472.98180 -1081.06152 -81.09481 -0.00043 0.00000 0.00000 0.00000 + C 4.41272 2.21792 -0.40934 0.02250 0.03288 0.00165 -23.42533 195.65889 6.80090 -0.00051 0.00000 0.00000 0.00000 + C 2.33073 3.48353 -0.38352 -0.07397 0.04344 -0.01770 646.77746 958.88586 -915.79346 0.01038 0.00000 0.00000 0.00000 + C 3.68894 3.44917 -0.28830 0.05822 0.01557 -0.01951 -729.91574 -401.76204 -547.19881 0.00233 0.00000 0.00000 0.00000 + C 6.94826 2.66317 10.34857 -0.01632 -0.00863 0.01272 194.55547 336.89709 197.33566 0.00774 0.00000 0.00000 0.00000 + C 1.29113 2.60803 10.65301 -0.00108 -0.00683 0.00279 359.26668 188.17078 -694.16700 0.02350 0.00000 0.00000 0.00000 + C 7.66017 3.86906 10.44864 -0.00647 0.02093 0.01586 126.75575 -482.29093 1290.65990 -0.00337 0.00000 0.00000 0.00000 + C 0.55850 3.79187 10.69935 -0.02251 0.03732 -0.02390 224.25386 -314.30459 -1360.89593 0.00081 0.00000 0.00000 0.00000 +32 +time= 825.000 (fs) Energy= -186.53874 (Hartree) Temperature= 482.508 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80774 -0.16319 -0.49737 0.02905 0.00572 -0.02086 -537.77302 269.93062 -207.89694 0.00393 0.00000 0.00000 0.00000 + C 0.13124 -0.13532 -0.69657 0.03215 -0.01437 0.00553 -690.36217 -864.11226 203.75037 0.00111 0.00000 0.00000 0.00000 + C 6.53647 1.07174 -0.69753 -0.00463 -0.00533 0.01772 -902.03186 534.95480 -304.78367 -0.00207 0.00000 0.00000 0.00000 + C -0.57030 1.08126 -0.73249 0.01349 0.01126 0.00005 -148.38509 -278.92716 -40.13777 0.00366 0.00000 0.00000 0.00000 + C 2.69388 0.19266 10.70687 -0.01527 -0.00445 -0.00544 300.33741 123.09633 -235.10370 -0.00014 0.00000 0.00000 0.00000 + C 5.47959 0.17750 10.43633 0.05144 -0.02994 -0.00253 229.67166 131.43397 744.68828 -0.00349 0.00000 0.00000 0.00000 + C 3.42073 1.40106 10.55725 -0.04390 0.03186 0.01481 268.23246 87.60905 -250.86714 -0.01793 0.00000 0.00000 0.00000 + C 4.80759 1.39141 10.43639 -0.00820 -0.00230 0.00192 -703.89604 226.33918 -476.61750 0.03462 0.00000 0.00000 0.00000 + C 5.86045 2.29728 -0.58439 -0.03637 -0.00452 0.00791 423.41661 221.20830 376.27391 -0.00260 0.00000 0.00000 0.00000 + C 0.16580 2.32699 -0.68642 -0.03185 -0.01134 0.00128 822.18831 416.61921 -481.34514 -0.00596 0.00000 0.00000 0.00000 + C 6.52901 3.54891 -0.59906 0.01032 -0.01636 -0.00384 93.80468 -1079.28201 508.62914 0.00289 0.00000 0.00000 0.00000 + C -0.57030 3.55078 -0.71003 0.00450 0.00013 0.00728 124.40281 789.34531 1688.85183 0.00117 0.00000 0.00000 0.00000 + C 2.68845 2.68523 10.66527 0.02104 -0.05236 -0.00506 376.37405 -483.40945 820.02540 -0.00268 0.00000 0.00000 0.00000 + C 5.49584 2.59756 10.36139 0.03049 0.03638 0.00440 591.76712 119.26387 -852.44099 -0.01063 0.00000 0.00000 0.00000 + C 3.38054 3.89316 10.69025 0.02657 -0.01320 -0.01849 909.22611 -55.56579 362.77691 0.01761 0.00000 0.00000 0.00000 + C 4.79976 3.82914 10.46530 -0.00434 0.02424 0.00854 -636.08661 44.81573 337.02908 -0.00992 0.00000 0.00000 0.00000 + C 1.58661 -0.15350 -0.56043 -0.00241 -0.01842 0.00858 -72.73392 -689.26475 588.60701 -0.02163 0.00000 0.00000 0.00000 + C 4.42649 -0.21537 -0.41170 -0.03776 -0.00557 0.01183 93.51996 402.55519 -876.45443 -0.00662 0.00000 0.00000 0.00000 + C 2.29205 1.06764 -0.48872 -0.02348 -0.00783 0.00269 -363.85579 488.81818 71.60706 0.00906 0.00000 0.00000 0.00000 + C 3.70421 1.01184 -0.40969 0.00718 0.00125 -0.00228 -397.10604 -341.89949 -506.47229 0.00772 0.00000 0.00000 0.00000 + C 6.94125 0.21372 10.45843 0.00717 -0.00817 -0.00283 158.08253 -390.40602 -431.15212 -0.02369 0.00000 0.00000 0.00000 + C 1.24701 0.11266 10.70481 0.02539 0.02853 -0.00480 91.63719 729.67177 302.62732 -0.00850 0.00000 0.00000 0.00000 + C 7.68918 1.46877 10.49502 -0.01085 -0.04650 -0.01287 939.09271 -131.37163 1087.35769 0.00043 0.00000 0.00000 0.00000 + C 0.61172 1.37946 10.56286 -0.03909 -0.00497 0.01218 -212.77263 -116.46948 -196.86753 -0.00656 0.00000 0.00000 0.00000 + C 1.54817 2.30378 -0.51281 0.04273 -0.00641 -0.00166 -1391.01053 -1193.03216 -93.93114 0.00058 0.00000 0.00000 0.00000 + C 4.41342 2.22124 -0.40920 0.01881 0.02641 0.00075 69.57809 331.61842 13.78414 -0.00423 0.00000 0.00000 0.00000 + C 2.33414 3.49492 -0.39341 -0.08778 0.02370 -0.01593 340.91687 1138.48826 -988.78191 0.00841 0.00000 0.00000 0.00000 + C 3.68405 3.44580 -0.29458 0.06636 0.02168 -0.01924 -489.22483 -337.38608 -627.69852 0.00458 0.00000 0.00000 0.00000 + C 6.94953 2.66618 10.35107 -0.01330 -0.01686 0.01401 127.05692 301.20146 250.11111 0.00753 0.00000 0.00000 0.00000 + C 1.29468 2.60963 10.64619 -0.00205 -0.00922 0.00351 354.78010 159.91699 -682.46559 0.02153 0.00000 0.00000 0.00000 + C 7.66117 3.86511 10.46220 -0.00708 0.02477 0.00989 99.97582 -395.77567 1356.41751 0.00087 0.00000 0.00000 0.00000 + C 0.55981 3.79027 10.68476 -0.01812 0.04221 -0.01816 131.17711 -159.98469 -1459.52036 0.00094 0.00000 0.00000 0.00000 +32 +time= 826.000 (fs) Energy= -186.53962 (Hartree) Temperature= 495.264 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80357 -0.16025 -0.50031 0.03416 -0.00103 -0.02102 -417.66776 293.57291 -293.98559 0.00087 0.00000 0.00000 0.00000 + C 0.12567 -0.14455 -0.69431 0.03699 0.00030 0.00745 -557.44512 -923.51878 226.73823 0.00387 0.00000 0.00000 0.00000 + C 6.52726 1.07687 -0.69984 0.00733 -0.01348 0.01794 -921.19526 512.91270 -231.38411 -0.00128 0.00000 0.00000 0.00000 + C -0.57123 1.07894 -0.73289 0.01042 0.01391 -0.00041 -92.64282 -232.35850 -39.77926 -0.00348 0.00000 0.00000 0.00000 + C 2.69625 0.19371 10.70429 -0.01454 -0.00683 -0.00444 237.17423 104.69394 -257.44915 -0.00300 0.00000 0.00000 0.00000 + C 5.48402 0.17758 10.44367 0.04344 -0.02647 -0.00504 442.31916 7.65728 734.35533 -0.00577 0.00000 0.00000 0.00000 + C 3.42160 1.40326 10.55535 -0.04706 0.02831 0.01606 86.68634 219.34261 -189.50317 -0.01175 0.00000 0.00000 0.00000 + C 4.80021 1.39357 10.43170 0.00876 -0.00276 0.00168 -737.82256 216.81173 -468.54943 0.03292 0.00000 0.00000 0.00000 + C 5.86318 2.29931 -0.58030 -0.04329 -0.00638 0.00741 273.01259 202.52817 409.10682 0.00371 0.00000 0.00000 0.00000 + C 0.17270 2.33069 -0.69117 -0.04843 -0.01741 0.00318 690.48123 369.72769 -475.92319 -0.00432 0.00000 0.00000 0.00000 + C 6.53038 3.53744 -0.59413 0.00920 0.00325 -0.00261 136.44339 -1146.93289 492.91040 -0.00071 0.00000 0.00000 0.00000 + C -0.56887 3.55868 -0.69284 0.00041 -0.01561 0.00279 142.96660 789.89548 1719.10383 0.00449 0.00000 0.00000 0.00000 + C 2.69308 2.67823 10.67327 0.01949 -0.04294 -0.00791 463.32989 -699.90920 799.24135 -0.00432 0.00000 0.00000 0.00000 + C 5.50302 2.60025 10.35305 0.01931 0.03318 0.00747 717.78973 269.69813 -834.10983 -0.01301 0.00000 0.00000 0.00000 + C 3.39074 3.89206 10.69312 0.01131 -0.01354 -0.01723 1019.04613 -110.15816 286.46242 0.01750 0.00000 0.00000 0.00000 + C 4.79322 3.83059 10.46902 0.01186 0.02293 0.00618 -654.03652 145.02414 372.47562 -0.00602 0.00000 0.00000 0.00000 + C 1.58579 -0.16115 -0.55418 -0.00335 -0.00846 0.00523 -82.71722 -765.42545 624.23599 -0.02052 0.00000 0.00000 0.00000 + C 4.42586 -0.21157 -0.41998 -0.04053 -0.01072 0.01285 -62.62676 379.54370 -827.39375 -0.00342 0.00000 0.00000 0.00000 + C 2.28744 1.07221 -0.48789 -0.02326 -0.01883 0.00207 -460.94859 456.45251 82.89220 0.00798 0.00000 0.00000 0.00000 + C 3.70054 1.00848 -0.41485 0.00946 0.01125 -0.00189 -367.46128 -336.72320 -515.74417 0.00569 0.00000 0.00000 0.00000 + C 6.94313 0.20948 10.45400 0.00870 -0.00441 0.00235 187.71507 -424.17104 -442.70927 -0.02444 0.00000 0.00000 0.00000 + C 1.24898 0.12114 10.70764 0.02492 0.01752 -0.00747 196.59009 847.61232 282.90644 -0.01042 0.00000 0.00000 0.00000 + C 7.69812 1.46554 10.50536 -0.02361 -0.04324 -0.01766 894.19099 -323.64134 1034.29596 -0.00113 0.00000 0.00000 0.00000 + C 0.60798 1.37809 10.56139 -0.03012 0.00062 0.01388 -374.39538 -137.02259 -146.38197 -0.00155 0.00000 0.00000 0.00000 + C 1.53602 2.29158 -0.51382 0.06160 0.01233 -0.00071 -1214.36040 -1219.54078 -100.64061 0.00268 0.00000 0.00000 0.00000 + C 4.41489 2.22564 -0.40903 0.01424 0.01912 -0.00026 147.31033 440.79314 17.04050 -0.00727 0.00000 0.00000 0.00000 + C 2.33392 3.50728 -0.40395 -0.09206 0.00439 -0.01291 -22.05370 1236.47483 -1054.49450 0.00601 0.00000 0.00000 0.00000 + C 3.68190 3.44332 -0.30165 0.06741 0.02748 -0.01893 -214.89191 -247.75297 -707.09554 0.00568 0.00000 0.00000 0.00000 + C 6.95025 2.66849 10.35416 -0.00894 -0.02402 0.01529 72.03180 231.47311 308.19959 0.00701 0.00000 0.00000 0.00000 + C 1.29814 2.61085 10.63951 -0.00384 -0.01038 0.00417 346.26293 121.78134 -667.80449 0.01850 0.00000 0.00000 0.00000 + C 7.66188 3.86217 10.47618 -0.00751 0.02689 0.00385 70.69100 -293.37559 1397.43441 0.00497 0.00000 0.00000 0.00000 + C 0.56037 3.79041 10.66941 -0.01233 0.04516 -0.01206 56.22379 14.53475 -1534.45106 0.00052 0.00000 0.00000 0.00000 +32 +time= 827.000 (fs) Energy= -186.53856 (Hartree) Temperature= 494.373 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80080 -0.15736 -0.50411 0.03641 -0.00740 -0.02052 -276.44187 289.28723 -380.80564 -0.00232 0.00000 0.00000 0.00000 + C 0.12162 -0.15377 -0.69173 0.04056 0.01565 0.00900 -404.53267 -922.29300 257.61707 0.00612 0.00000 0.00000 0.00000 + C 6.51835 1.08144 -0.70142 0.01860 -0.02097 0.01789 -890.90531 457.16244 -157.13088 -0.00062 0.00000 0.00000 0.00000 + C -0.57172 1.07719 -0.73331 0.00708 0.01520 -0.00072 -49.57377 -174.87636 -41.37792 -0.01026 0.00000 0.00000 0.00000 + C 2.69802 0.19447 10.70154 -0.01304 -0.00907 -0.00344 177.02979 76.44428 -275.71846 -0.00597 0.00000 0.00000 0.00000 + C 5.49024 0.17656 10.45081 0.03346 -0.02094 -0.00747 621.89736 -101.79883 713.61340 -0.00783 0.00000 0.00000 0.00000 + C 3.42052 1.40662 10.55412 -0.04688 0.02231 0.01685 -107.90236 336.38656 -123.02011 -0.00482 0.00000 0.00000 0.00000 + C 4.79319 1.39563 10.42709 0.02521 -0.00298 0.00158 -701.59939 205.39689 -461.49757 0.02939 0.00000 0.00000 0.00000 + C 5.86412 2.30107 -0.57590 -0.04793 -0.00833 0.00676 94.00603 176.14152 439.82130 0.00982 0.00000 0.00000 0.00000 + C 0.17760 2.33367 -0.69580 -0.06164 -0.02242 0.00525 490.22205 297.73201 -462.68948 -0.00300 0.00000 0.00000 0.00000 + C 6.53212 3.52611 -0.58931 0.00799 0.02200 -0.00155 174.46021 -1133.51447 482.20084 -0.00393 0.00000 0.00000 0.00000 + C -0.56743 3.56594 -0.67553 -0.00397 -0.03151 -0.00171 144.63531 725.31630 1730.73111 0.00791 0.00000 0.00000 0.00000 + C 2.69852 2.66945 10.68093 0.01605 -0.03129 -0.01054 543.89074 -877.44481 766.63930 -0.00540 0.00000 0.00000 0.00000 + C 5.51100 2.60432 10.34502 0.00695 0.02810 0.01069 797.59843 406.87559 -803.11228 -0.01482 0.00000 0.00000 0.00000 + C 3.40139 3.89039 10.69527 -0.00523 -0.01333 -0.01565 1065.80627 -166.15569 215.30607 0.01658 0.00000 0.00000 0.00000 + C 4.78717 3.83299 10.47300 0.02897 0.02087 0.00348 -605.00804 239.81939 398.11933 -0.00142 0.00000 0.00000 0.00000 + C 1.58482 -0.16916 -0.54772 -0.00574 0.00233 0.00164 -96.59072 -800.43302 645.94801 -0.01831 0.00000 0.00000 0.00000 + C 4.42356 -0.20822 -0.42772 -0.03952 -0.01486 0.01331 -230.22560 335.20276 -774.19021 0.00022 0.00000 0.00000 0.00000 + C 2.28187 1.07599 -0.48698 -0.02007 -0.02886 0.00165 -557.12636 378.59923 91.54301 0.00634 0.00000 0.00000 0.00000 + C 3.69726 1.00557 -0.42008 0.00990 0.02064 -0.00135 -328.37868 -290.22018 -523.47713 0.00319 0.00000 0.00000 0.00000 + C 6.94536 0.20505 10.44968 0.00996 -0.00119 0.00738 223.66899 -442.40715 -432.88814 -0.02419 0.00000 0.00000 0.00000 + C 1.25197 0.13034 10.71016 0.02323 0.00629 -0.01015 299.61115 920.03967 252.11047 -0.01157 0.00000 0.00000 0.00000 + C 7.70609 1.46051 10.51498 -0.03628 -0.03854 -0.02208 796.54847 -502.43296 961.38396 -0.00265 0.00000 0.00000 0.00000 + C 0.60299 1.37675 10.56050 -0.01957 0.00634 0.01535 -498.95385 -134.49900 -88.89346 0.00373 0.00000 0.00000 0.00000 + C 1.52643 2.27990 -0.51485 0.07463 0.02875 -0.00040 -959.67631 -1168.58723 -103.49506 0.00528 0.00000 0.00000 0.00000 + C 4.41696 2.23084 -0.40887 0.00918 0.01166 -0.00135 206.18076 519.84651 16.05597 -0.00933 0.00000 0.00000 0.00000 + C 2.32990 3.51983 -0.41503 -0.08639 -0.01465 -0.00889 -402.71030 1254.59488 -1107.79465 0.00334 0.00000 0.00000 0.00000 + C 3.68254 3.44198 -0.30950 0.06117 0.03285 -0.01865 63.78915 -134.17138 -785.28257 0.00553 0.00000 0.00000 0.00000 + C 6.95060 2.66981 10.35787 -0.00365 -0.02943 0.01648 35.05202 132.13173 371.51307 0.00621 0.00000 0.00000 0.00000 + C 1.30144 2.61163 10.63301 -0.00628 -0.01015 0.00481 330.35587 78.85914 -650.46603 0.01457 0.00000 0.00000 0.00000 + C 7.66228 3.86035 10.49031 -0.00755 0.02712 -0.00219 39.63666 -182.23539 1413.45324 0.00863 0.00000 0.00000 0.00000 + C 0.56042 3.79243 10.65357 -0.00561 0.04587 -0.00569 5.23599 201.23333 -1584.21654 -0.00045 0.00000 0.00000 0.00000 +32 +time= 828.000 (fs) Energy= -186.53614 (Hartree) Temperature= 482.363 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.79954 -0.15477 -0.50877 0.03569 -0.01301 -0.01942 -125.90445 258.70118 -465.61656 -0.00540 0.00000 0.00000 0.00000 + C 0.11926 -0.16235 -0.68878 0.04247 0.03024 0.01022 -236.82612 -857.58072 294.86706 0.00755 0.00000 0.00000 0.00000 + C 6.51021 1.08514 -0.70225 0.02840 -0.02713 0.01764 -814.00856 370.46131 -83.12462 -0.00005 0.00000 0.00000 0.00000 + C -0.57193 1.07607 -0.73375 0.00380 0.01522 -0.00084 -20.29808 -112.03404 -44.30422 -0.01606 0.00000 0.00000 0.00000 + C 2.69925 0.19486 10.69864 -0.01097 -0.01100 -0.00246 123.11655 38.92921 -289.88997 -0.00883 0.00000 0.00000 0.00000 + C 5.49784 0.17468 10.45763 0.02247 -0.01396 -0.00977 760.25634 -188.38875 682.75084 -0.00950 0.00000 0.00000 0.00000 + C 3.41750 1.41091 10.55359 -0.04258 0.01391 0.01705 -301.71157 428.61304 -53.30747 0.00241 0.00000 0.00000 0.00000 + C 4.78722 1.39756 10.42254 0.03940 -0.00296 0.00172 -597.36154 193.07780 -454.91839 0.02423 0.00000 0.00000 0.00000 + C 5.86307 2.30249 -0.57123 -0.04964 -0.01016 0.00590 -104.17960 141.69894 467.78253 0.01525 0.00000 0.00000 0.00000 + C 0.17996 2.33572 -0.70021 -0.06963 -0.02637 0.00773 235.35172 205.03843 -440.94232 -0.00212 0.00000 0.00000 0.00000 + C 6.53420 3.51568 -0.58455 0.00636 0.03841 -0.00064 207.49272 -1042.57228 475.83808 -0.00656 0.00000 0.00000 0.00000 + C -0.56614 3.57189 -0.65829 -0.00803 -0.04594 -0.00613 128.22891 595.04658 1723.68742 0.01128 0.00000 0.00000 0.00000 + C 2.70462 2.65939 10.68816 0.01058 -0.01784 -0.01290 610.25893 -1006.82305 723.08152 -0.00569 0.00000 0.00000 0.00000 + C 5.51926 2.60955 10.33743 -0.00543 0.02169 0.01381 826.33750 523.03762 -758.87979 -0.01591 0.00000 0.00000 0.00000 + C 3.41183 3.88818 10.69678 -0.02158 -0.01253 -0.01392 1044.17704 -221.25955 150.61411 0.01481 0.00000 0.00000 0.00000 + C 4.78232 3.83625 10.47713 0.04557 0.01826 0.00070 -485.22427 326.09298 412.55859 0.00353 0.00000 0.00000 0.00000 + C 1.58362 -0.17706 -0.54120 -0.00962 0.01364 -0.00199 -120.32036 -790.82026 652.74297 -0.01494 0.00000 0.00000 0.00000 + C 4.41962 -0.20549 -0.43491 -0.03494 -0.01770 0.01324 -393.63131 273.74643 -719.14601 0.00398 0.00000 0.00000 0.00000 + C 2.27547 1.07859 -0.48599 -0.01413 -0.03717 0.00139 -640.09025 259.28790 98.39066 0.00444 0.00000 0.00000 0.00000 + C 3.69438 1.00353 -0.42537 0.00869 0.02864 -0.00071 -287.46153 -204.90084 -529.04397 0.00039 0.00000 0.00000 0.00000 + C 6.94801 0.20058 10.44565 0.01069 0.00143 0.01209 264.86248 -447.35160 -402.33252 -0.02294 0.00000 0.00000 0.00000 + C 1.25593 0.13980 10.71227 0.02038 -0.00435 -0.01281 395.65308 946.05484 210.16296 -0.01186 0.00000 0.00000 0.00000 + C 7.71255 1.45389 10.52368 -0.04787 -0.03273 -0.02595 646.53427 -661.80451 870.10734 -0.00400 0.00000 0.00000 0.00000 + C 0.59719 1.37566 10.56025 -0.00813 0.01169 0.01645 -579.86925 -108.30928 -25.40182 0.00894 0.00000 0.00000 0.00000 + C 1.51992 2.26940 -0.51590 0.08042 0.04280 -0.00089 -651.10656 -1049.74270 -105.13621 0.00769 0.00000 0.00000 0.00000 + C 4.41940 2.23652 -0.40876 0.00379 0.00455 -0.00253 244.12322 568.04697 10.50450 -0.01031 0.00000 0.00000 0.00000 + C 2.32230 3.53177 -0.42648 -0.07218 -0.03343 -0.00421 -759.91062 1194.03071 -1144.51383 0.00054 0.00000 0.00000 0.00000 + C 3.68571 3.44199 -0.31813 0.04881 0.03753 -0.01838 316.68039 1.62898 -862.37910 0.00433 0.00000 0.00000 0.00000 + C 6.95080 2.66992 10.36227 0.00212 -0.03273 0.01754 19.97796 10.42737 439.69962 0.00517 0.00000 0.00000 0.00000 + C 1.30449 2.61200 10.62670 -0.00914 -0.00858 0.00544 304.39842 36.90133 -630.55003 0.00993 0.00000 0.00000 0.00000 + C 7.66236 3.85965 10.50436 -0.00710 0.02542 -0.00809 8.43479 -70.09298 1404.42596 0.01162 0.00000 0.00000 0.00000 + C 0.56024 3.79633 10.63750 0.00137 0.04426 0.00059 -17.98025 390.85894 -1607.72734 -0.00191 0.00000 0.00000 0.00000 +32 +time= 829.000 (fs) Energy= -186.53316 (Hartree) Temperature= 463.872 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.79976 -0.15272 -0.51423 0.03233 -0.01767 -0.01774 21.67426 204.89933 -545.87735 -0.00813 0.00000 0.00000 0.00000 + C 0.11864 -0.16968 -0.68541 0.04220 0.04237 0.01108 -61.22231 -732.56921 337.14639 0.00795 0.00000 0.00000 0.00000 + C 6.50325 1.08773 -0.70235 0.03604 -0.03140 0.01727 -696.59789 258.26652 -10.16032 0.00046 0.00000 0.00000 0.00000 + C -0.57197 1.07558 -0.73423 0.00083 0.01416 -0.00074 -4.60461 -49.10775 -47.77695 -0.02042 0.00000 0.00000 0.00000 + C 2.70003 0.19480 10.69564 -0.00854 -0.01251 -0.00151 77.73830 -6.55732 -300.03470 -0.01133 0.00000 0.00000 0.00000 + C 5.50637 0.17221 10.46406 0.01133 -0.00618 -0.01189 853.14213 -246.10695 642.36239 -0.01066 0.00000 0.00000 0.00000 + C 3.41273 1.41577 10.55376 -0.03386 0.00330 0.01653 -477.77765 486.09919 17.17905 0.00950 0.00000 0.00000 0.00000 + C 4.78288 1.39937 10.41806 0.04990 -0.00274 0.00221 -434.47445 180.80550 -447.81079 0.01776 0.00000 0.00000 0.00000 + C 5.85998 2.30348 -0.56630 -0.04807 -0.01167 0.00484 -309.43509 99.67795 492.18612 0.01958 0.00000 0.00000 0.00000 + C 0.17943 2.33668 -0.70430 -0.07121 -0.02936 0.01070 -52.55726 96.00777 -408.96943 -0.00170 0.00000 0.00000 0.00000 + C 6.53653 3.50684 -0.57982 0.00397 0.05140 0.00006 233.79571 -883.76312 473.20137 -0.00847 0.00000 0.00000 0.00000 + C -0.56519 3.57594 -0.64131 -0.01117 -0.05718 -0.01036 95.02222 405.10465 1698.36536 0.01434 0.00000 0.00000 0.00000 + C 2.71116 2.64858 10.69486 0.00317 -0.00295 -0.01489 653.99080 -1080.59459 669.74481 -0.00500 0.00000 0.00000 0.00000 + C 5.52730 2.61568 10.33041 -0.01682 0.01449 0.01678 803.87743 612.68864 -701.75404 -0.01624 0.00000 0.00000 0.00000 + C 3.42138 3.88545 10.69771 -0.03602 -0.01125 -0.01225 954.97190 -273.07863 93.09254 0.01216 0.00000 0.00000 0.00000 + C 4.77935 3.84027 10.48128 0.05973 0.01524 -0.00191 -296.79768 401.57272 415.47491 0.00842 0.00000 0.00000 0.00000 + C 1.58202 -0.18441 -0.53475 -0.01478 0.02508 -0.00551 -160.10482 -734.44705 644.52197 -0.01045 0.00000 0.00000 0.00000 + C 4.41424 -0.20348 -0.44155 -0.02728 -0.01888 0.01266 -538.11441 200.55250 -664.38716 0.00756 0.00000 0.00000 0.00000 + C 2.26849 1.07964 -0.48495 -0.00618 -0.04309 0.00124 -698.52453 105.60011 104.14898 0.00257 0.00000 0.00000 0.00000 + C 3.69187 1.00266 -0.43069 0.00629 0.03457 0.00009 -251.53602 -86.49036 -531.94955 -0.00261 0.00000 0.00000 0.00000 + C 6.95110 0.19616 10.44213 0.01070 0.00344 0.01635 309.07619 -441.45197 -352.31444 -0.02068 0.00000 0.00000 0.00000 + C 1.26073 0.14908 10.71384 0.01647 -0.01378 -0.01539 479.92979 928.04770 157.19331 -0.01126 0.00000 0.00000 0.00000 + C 7.71704 1.44592 10.53131 -0.05738 -0.02606 -0.02910 448.59838 -797.14466 762.84388 -0.00507 0.00000 0.00000 0.00000 + C 0.59106 1.37506 10.56067 0.00330 0.01622 0.01723 -613.50142 -59.98539 42.63762 0.01363 0.00000 0.00000 0.00000 + C 1.51673 2.26067 -0.51699 0.07858 0.05430 -0.00219 -318.61394 -872.80970 -108.81001 0.00928 0.00000 0.00000 0.00000 + C 4.42199 2.24239 -0.40876 -0.00183 -0.00185 -0.00370 259.78742 586.86139 0.06182 -0.01024 0.00000 0.00000 0.00000 + C 2.31171 3.54233 -0.43809 -0.05194 -0.05159 0.00069 -1058.35896 1055.81973 -1161.90210 -0.00215 0.00000 0.00000 0.00000 + C 3.69089 3.44356 -0.32751 0.03238 0.04098 -0.01801 518.49215 156.78419 -938.35297 0.00245 0.00000 0.00000 0.00000 + C 6.95109 2.66867 10.36739 0.00774 -0.03381 0.01840 28.73160 -124.90105 512.24025 0.00390 0.00000 0.00000 0.00000 + C 1.30715 2.61202 10.62062 -0.01214 -0.00585 0.00612 266.60114 1.41232 -608.03334 0.00488 0.00000 0.00000 0.00000 + C 7.66215 3.86000 10.51807 -0.00590 0.02188 -0.01371 -20.90560 34.97840 1371.00031 0.01375 0.00000 0.00000 0.00000 + C 0.56012 3.80207 10.62144 0.00809 0.04052 0.00669 -12.30278 573.82914 -1605.26792 -0.00376 0.00000 0.00000 0.00000 +32 +time= 830.000 (fs) Energy= -186.53051 (Hartree) Temperature= 444.652 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80131 -0.15140 -0.52042 0.02689 -0.02126 -0.01558 155.36802 131.83844 -619.24111 -0.01032 0.00000 0.00000 0.00000 + C 0.11978 -0.17525 -0.68158 0.03922 0.05060 0.01172 113.27273 -557.40833 382.93629 0.00723 0.00000 0.00000 0.00000 + C 6.49777 1.08901 -0.70174 0.04112 -0.03339 0.01681 -547.56633 128.44518 61.23964 0.00089 0.00000 0.00000 0.00000 + C -0.57199 1.07567 -0.73474 -0.00168 0.01213 -0.00039 -1.18053 9.42382 -50.83416 -0.02302 0.00000 0.00000 0.00000 + C 2.70045 0.19421 10.69257 -0.00584 -0.01348 -0.00061 42.42393 -58.28956 -306.27940 -0.01322 0.00000 0.00000 0.00000 + C 5.51537 0.16950 10.46999 0.00085 0.00185 -0.01383 900.00737 -271.69123 593.19671 -0.01121 0.00000 0.00000 0.00000 + C 3.40655 1.42076 10.55462 -0.02098 -0.00914 0.01525 -617.76462 499.73816 85.51511 0.01598 0.00000 0.00000 0.00000 + C 4.78059 1.40106 10.41368 0.05596 -0.00233 0.00309 -228.13439 169.46018 -438.68932 0.01043 0.00000 0.00000 0.00000 + C 5.85490 2.30400 -0.56118 -0.04287 -0.01264 0.00354 -508.16243 51.42107 512.20966 0.02252 0.00000 0.00000 0.00000 + C 0.17596 2.33643 -0.70795 -0.06632 -0.03128 0.01411 -346.95100 -25.37720 -364.73795 -0.00163 0.00000 0.00000 0.00000 + C 6.53904 3.50013 -0.57508 0.00056 0.06004 0.00057 250.21655 -671.26952 473.43203 -0.00962 0.00000 0.00000 0.00000 + C -0.56471 3.57762 -0.62476 -0.01275 -0.06384 -0.01434 48.82897 168.65736 1655.53981 0.01679 0.00000 0.00000 0.00000 + C 2.71783 2.63765 10.70094 -0.00589 0.01283 -0.01648 667.09842 -1092.78642 608.18423 -0.00325 0.00000 0.00000 0.00000 + C 5.53464 2.62241 10.32409 -0.02618 0.00697 0.01948 734.36195 672.57766 -632.37841 -0.01580 0.00000 0.00000 0.00000 + C 3.42944 3.88226 10.69813 -0.04694 -0.00955 -0.01090 806.05496 -319.60765 42.43133 0.00863 0.00000 0.00000 0.00000 + C 4.77885 3.84491 10.48536 0.06971 0.01192 -0.00409 -49.82743 464.55237 407.55444 0.01285 0.00000 0.00000 0.00000 + C 1.57980 -0.19072 -0.52853 -0.02041 0.03577 -0.00865 -221.18887 -630.76261 621.74976 -0.00503 0.00000 0.00000 0.00000 + C 4.40773 -0.20225 -0.44767 -0.01734 -0.01798 0.01161 -650.88481 122.47104 -612.04406 0.01073 0.00000 0.00000 0.00000 + C 2.26124 1.07892 -0.48386 0.00292 -0.04608 0.00116 -724.05103 -72.57498 109.29063 0.00098 0.00000 0.00000 0.00000 + C 3.68961 1.00322 -0.43601 0.00328 0.03800 0.00099 -225.53817 56.44620 -531.58615 -0.00569 0.00000 0.00000 0.00000 + C 6.95463 0.19189 10.43928 0.00977 0.00483 0.02000 353.30556 -427.26244 -284.73881 -0.01742 0.00000 0.00000 0.00000 + C 1.26621 0.15779 10.71477 0.01160 -0.02141 -0.01777 548.04596 871.06361 93.55056 -0.00978 0.00000 0.00000 0.00000 + C 7.71915 1.43687 10.53773 -0.06361 -0.01875 -0.03142 211.38086 -904.92192 642.54144 -0.00579 0.00000 0.00000 0.00000 + C 0.58506 1.37513 10.56181 0.01372 0.01961 0.01762 -599.86435 7.06492 113.86844 0.01739 0.00000 0.00000 0.00000 + C 1.51679 2.25419 -0.51817 0.06989 0.06293 -0.00420 6.27043 -648.33485 -117.86507 0.00970 0.00000 0.00000 0.00000 + C 4.42452 2.24818 -0.40891 -0.00767 -0.00722 -0.00482 252.21515 579.19498 -15.22662 -0.00928 0.00000 0.00000 0.00000 + C 2.29898 3.55075 -0.44968 -0.02867 -0.06817 0.00527 -1273.11271 842.50444 -1159.05195 -0.00461 0.00000 0.00000 0.00000 + C 3.69741 3.44682 -0.33764 0.01406 0.04257 -0.01746 652.36431 326.19212 -1012.82503 0.00037 0.00000 0.00000 0.00000 + C 6.95170 2.66602 10.37327 0.01265 -0.03277 0.01893 60.73523 -264.72080 588.29732 0.00244 0.00000 0.00000 0.00000 + C 1.30932 2.61179 10.61479 -0.01507 -0.00221 0.00680 216.40910 -22.79924 -582.73054 -0.00026 0.00000 0.00000 0.00000 + C 7.66170 3.86125 10.53121 -0.00383 0.01673 -0.01894 -45.28155 125.42097 1314.30649 0.01490 0.00000 0.00000 0.00000 + C 0.56033 3.80949 10.60567 0.01389 0.03494 0.01240 21.14872 741.33425 -1577.61533 -0.00590 0.00000 0.00000 0.00000 +32 +time= 831.000 (fs) Energy= -186.52901 (Hartree) Temperature= 430.475 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80398 -0.15097 -0.52726 0.02013 -0.02373 -0.01302 266.53944 43.92698 -683.65495 -0.01181 0.00000 0.00000 0.00000 + C 0.12253 -0.17873 -0.67727 0.03325 0.05402 0.01217 275.42763 -348.21691 431.42851 0.00549 0.00000 0.00000 0.00000 + C 6.49399 1.08891 -0.70043 0.04345 -0.03299 0.01635 -377.56354 -9.62102 130.76894 0.00122 0.00000 0.00000 0.00000 + C -0.57207 1.07627 -0.73526 -0.00369 0.00918 0.00020 -8.13613 59.53197 -52.44311 -0.02379 0.00000 0.00000 0.00000 + C 2.70063 0.19307 10.68949 -0.00295 -0.01397 0.00019 18.27307 -114.06771 -308.79306 -0.01425 0.00000 0.00000 0.00000 + C 5.52441 0.16686 10.47535 -0.00822 0.00961 -0.01554 903.51243 -264.08229 536.04829 -0.01109 0.00000 0.00000 0.00000 + C 3.39950 1.42538 10.55610 -0.00494 -0.02265 0.01330 -704.51234 461.90627 148.58333 0.02139 0.00000 0.00000 0.00000 + C 4.78063 1.40266 10.40942 0.05745 -0.00175 0.00440 3.21441 159.78209 -425.89077 0.00276 0.00000 0.00000 0.00000 + C 5.84804 2.30399 -0.55591 -0.03421 -0.01295 0.00203 -685.41323 -0.86550 526.87738 0.02397 0.00000 0.00000 0.00000 + C 0.16975 2.33488 -0.71101 -0.05589 -0.03198 0.01781 -621.15585 -154.71436 -306.37830 -0.00167 0.00000 0.00000 0.00000 + C 6.54156 3.49590 -0.57032 -0.00391 0.06391 0.00090 252.53878 -423.04605 475.82497 -0.01003 0.00000 0.00000 0.00000 + C -0.56475 3.57667 -0.60879 -0.01241 -0.06501 -0.01803 -3.90317 -95.31406 1596.26662 0.01832 0.00000 0.00000 0.00000 + C 2.72426 2.62725 10.70634 -0.01589 0.02863 -0.01766 642.72548 -1039.77162 540.06836 -0.00049 0.00000 0.00000 0.00000 + C 5.54090 2.62942 10.31857 -0.03273 -0.00046 0.02189 626.10017 701.35004 -551.81630 -0.01469 0.00000 0.00000 0.00000 + C 3.43556 3.87866 10.69811 -0.05298 -0.00744 -0.01006 611.99472 -359.12935 -2.61473 0.00432 0.00000 0.00000 0.00000 + C 4.78124 3.85005 10.48926 0.07395 0.00840 -0.00561 238.40675 513.82828 390.64330 0.01643 0.00000 0.00000 0.00000 + C 1.57675 -0.19554 -0.52267 -0.02542 0.04447 -0.01131 -305.58968 -482.90764 585.98747 0.00095 0.00000 0.00000 0.00000 + C 4.40051 -0.20177 -0.45331 -0.00613 -0.01473 0.01015 -722.58352 48.12063 -564.02456 0.01336 0.00000 0.00000 0.00000 + C 2.25412 1.07629 -0.48272 0.01209 -0.04558 0.00102 -711.98053 -263.11780 114.10783 -0.00018 0.00000 0.00000 0.00000 + C 3.68749 1.00536 -0.44128 0.00027 0.03865 0.00196 -211.97285 213.52362 -527.48649 -0.00875 0.00000 0.00000 0.00000 + C 6.95857 0.18782 10.43726 0.00775 0.00554 0.02289 393.68509 -407.31575 -202.04322 -0.01320 0.00000 0.00000 0.00000 + C 1.27217 0.16561 10.71497 0.00596 -0.02698 -0.01988 596.00918 782.50811 20.10558 -0.00751 0.00000 0.00000 0.00000 + C 7.71864 1.42705 10.54286 -0.06567 -0.01092 -0.03279 -51.60062 -982.45403 512.64700 -0.00610 0.00000 0.00000 0.00000 + C 0.57963 1.37601 10.56368 0.02208 0.02165 0.01766 -543.13795 88.09829 186.74123 0.01984 0.00000 0.00000 0.00000 + C 1.51975 2.25031 -0.51952 0.05605 0.06810 -0.00669 295.22197 -388.18832 -135.20889 0.00889 0.00000 0.00000 0.00000 + C 4.42672 2.25368 -0.40926 -0.01372 -0.01131 -0.00587 220.48825 549.31890 -35.15348 -0.00766 0.00000 0.00000 0.00000 + C 2.28507 3.55636 -0.46106 -0.00532 -0.08152 0.00928 -1391.63474 560.61987 -1137.25724 -0.00679 0.00000 0.00000 0.00000 + C 3.70452 3.45184 -0.34849 -0.00429 0.04162 -0.01664 710.47290 502.16306 -1084.99166 -0.00152 0.00000 0.00000 0.00000 + C 6.95283 2.66202 10.37994 0.01617 -0.02987 0.01906 113.03791 -400.23060 666.56757 0.00087 0.00000 0.00000 0.00000 + C 1.31086 2.61147 10.60925 -0.01766 0.00192 0.00755 154.10456 -31.98214 -554.58798 -0.00512 0.00000 0.00000 0.00000 + C 7.66109 3.86320 10.54357 -0.00079 0.01032 -0.02365 -61.12895 194.56786 1235.99854 0.01499 0.00000 0.00000 0.00000 + C 0.56112 3.81834 10.59040 0.01827 0.02798 0.01770 78.56036 885.77919 -1526.32020 -0.00816 0.00000 0.00000 0.00000 +32 +time= 832.000 (fs) Energy= -186.52914 (Hartree) Temperature= 425.751 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80748 -0.15151 -0.53463 0.01278 -0.02491 -0.01018 349.75651 -54.21495 -737.45499 -0.01256 0.00000 0.00000 0.00000 + C 0.12666 -0.17998 -0.67245 0.02438 0.05248 0.01252 412.89275 -124.89659 481.77497 0.00305 0.00000 0.00000 0.00000 + C 6.49201 1.08745 -0.69844 0.04308 -0.03036 0.01589 -197.93935 -146.02091 198.40475 0.00136 0.00000 0.00000 0.00000 + C -0.57230 1.07724 -0.73578 -0.00524 0.00538 0.00105 -23.39815 97.46876 -51.57066 -0.02286 0.00000 0.00000 0.00000 + C 2.70069 0.19135 10.68641 0.00006 -0.01398 0.00090 6.09007 -171.85768 -307.96644 -0.01425 0.00000 0.00000 0.00000 + C 5.53310 0.16461 10.48007 -0.01536 0.01674 -0.01697 869.52152 -224.36068 471.84094 -0.01032 0.00000 0.00000 0.00000 + C 3.39225 1.42907 10.55814 0.01264 -0.03585 0.01082 -724.94664 368.24766 203.58947 0.02537 0.00000 0.00000 0.00000 + C 4.78303 1.40418 10.40534 0.05480 -0.00105 0.00605 240.71986 152.53517 -407.68980 -0.00469 0.00000 0.00000 0.00000 + C 5.83978 2.30344 -0.55056 -0.02259 -0.01261 0.00032 -826.85608 -54.44809 535.31233 0.02396 0.00000 0.00000 0.00000 + C 0.16123 2.33201 -0.71334 -0.04152 -0.03112 0.02148 -852.25629 -286.95487 -232.70194 -0.00157 0.00000 0.00000 0.00000 + C 6.54393 3.49431 -0.56553 -0.00925 0.06306 0.00100 236.38147 -158.81841 479.57129 -0.00972 0.00000 0.00000 0.00000 + C -0.56530 3.57303 -0.59358 -0.01021 -0.06067 -0.02148 -55.23858 -364.14034 1521.74734 0.01871 0.00000 0.00000 0.00000 + C 2.73003 2.61804 10.71101 -0.02587 0.04327 -0.01854 577.01923 -921.43066 467.08589 0.00299 0.00000 0.00000 0.00000 + C 5.54581 2.63641 10.31396 -0.03597 -0.00746 0.02400 490.75052 699.41342 -461.27407 -0.01302 0.00000 0.00000 0.00000 + C 3.43949 3.87476 10.69766 -0.05344 -0.00507 -0.00984 392.92905 -389.92928 -44.17971 -0.00056 0.00000 0.00000 0.00000 + C 4.78668 3.85553 10.49294 0.07162 0.00466 -0.00630 544.15153 548.54176 367.49322 0.01891 0.00000 0.00000 0.00000 + C 1.57264 -0.19854 -0.51728 -0.02845 0.04969 -0.01333 -410.70516 -299.06499 539.26158 0.00694 0.00000 0.00000 0.00000 + C 4.39303 -0.20190 -0.45854 0.00537 -0.00908 0.00833 -747.93034 -12.80818 -522.03146 0.01535 0.00000 0.00000 0.00000 + C 2.24750 1.07177 -0.48153 0.02038 -0.04127 0.00079 -662.01838 -451.60220 118.36808 -0.00088 0.00000 0.00000 0.00000 + C 3.68538 1.00909 -0.44648 -0.00235 0.03648 0.00292 -210.88047 373.29520 -519.35538 -0.01161 0.00000 0.00000 0.00000 + C 6.96283 0.18397 10.43619 0.00453 0.00555 0.02495 425.71628 -384.44684 -107.38239 -0.00814 0.00000 0.00000 0.00000 + C 1.27838 0.17232 10.71435 -0.00031 -0.03026 -0.02166 620.64267 670.94458 -62.07949 -0.00457 0.00000 0.00000 0.00000 + C 7.71540 1.41677 10.54663 -0.06287 -0.00273 -0.03319 -323.12210 -1027.60390 377.09422 -0.00598 0.00000 0.00000 0.00000 + C 0.57511 1.37779 10.56628 0.02763 0.02222 0.01736 -451.84893 177.59221 259.79052 0.02071 0.00000 0.00000 0.00000 + C 1.52502 2.24924 -0.52115 0.03929 0.06902 -0.00929 526.97303 -106.62840 -162.85471 0.00711 0.00000 0.00000 0.00000 + C 4.42836 2.25870 -0.40986 -0.01989 -0.01389 -0.00681 163.73841 502.52686 -59.38958 -0.00560 0.00000 0.00000 0.00000 + C 2.27093 3.55859 -0.47205 0.01576 -0.08968 0.01246 -1413.61582 223.54727 -1098.86687 -0.00877 0.00000 0.00000 0.00000 + C 3.71145 3.45859 -0.36002 -0.02126 0.03767 -0.01539 692.73275 674.22200 -1153.75616 -0.00290 0.00000 0.00000 0.00000 + C 6.95463 2.65678 10.38739 0.01787 -0.02542 0.01867 179.90748 -523.73274 745.39520 -0.00078 0.00000 0.00000 0.00000 + C 1.31167 2.61123 10.60401 -0.01967 0.00629 0.00831 81.10361 -24.04357 -523.33416 -0.00934 0.00000 0.00000 0.00000 + C 7.66044 3.86557 10.55495 0.00322 0.00312 -0.02772 -64.38303 237.22881 1138.25121 0.01403 0.00000 0.00000 0.00000 + C 0.56266 3.82836 10.57587 0.02091 0.02002 0.02257 154.11258 1001.43958 -1453.09321 -0.01037 0.00000 0.00000 0.00000 +32 +time= 833.000 (fs) Energy= -186.53088 (Hartree) Temperature= 432.134 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.81150 -0.15308 -0.54243 0.00542 -0.02471 -0.00709 402.56755 -157.23043 -779.51465 -0.01257 0.00000 0.00000 0.00000 + C 0.13180 -0.17906 -0.66711 0.01311 0.04661 0.01275 513.68833 92.03553 533.59718 0.00030 0.00000 0.00000 0.00000 + C 6.49182 1.08474 -0.69580 0.04019 -0.02585 0.01540 -19.82788 -271.57365 264.13145 0.00125 0.00000 0.00000 0.00000 + C -0.57275 1.07844 -0.73625 -0.00640 0.00077 0.00214 -45.08293 119.66076 -47.18417 -0.02052 0.00000 0.00000 0.00000 + C 2.70076 0.18906 10.68336 0.00315 -0.01361 0.00153 6.31329 -229.68311 -304.18384 -0.01315 0.00000 0.00000 0.00000 + C 5.54116 0.16306 10.48408 -0.02024 0.02289 -0.01811 805.99870 -155.16857 401.70795 -0.00896 0.00000 0.00000 0.00000 + C 3.38553 1.43127 10.56062 0.02984 -0.04708 0.00821 -672.68188 219.99623 248.37826 0.02761 0.00000 0.00000 0.00000 + C 4.78771 1.40567 10.40151 0.04875 -0.00034 0.00793 467.29658 148.17708 -382.65427 -0.01141 0.00000 0.00000 0.00000 + C 5.83057 2.30238 -0.54519 -0.00889 -0.01173 -0.00147 -920.26146 -106.59977 536.67832 0.02263 0.00000 0.00000 0.00000 + C 0.15099 2.32785 -0.71478 -0.02492 -0.02854 0.02480 -1023.91315 -415.67701 -143.85622 -0.00117 0.00000 0.00000 0.00000 + C 6.54591 3.49533 -0.56069 -0.01495 0.05785 0.00092 198.12777 101.88435 483.75986 -0.00875 0.00000 0.00000 0.00000 + C -0.56627 3.56688 -0.57925 -0.00666 -0.05154 -0.02467 -97.46579 -615.00582 1432.96009 0.01786 0.00000 0.00000 0.00000 + C 2.73473 2.61061 10.71492 -0.03466 0.05511 -0.01924 470.04219 -742.56019 390.47825 0.00674 0.00000 0.00000 0.00000 + C 5.54923 2.64310 10.31034 -0.03566 -0.01383 0.02582 342.02671 668.53075 -361.99036 -0.01096 0.00000 0.00000 0.00000 + C 3.44121 3.87066 10.69682 -0.04856 -0.00232 -0.01017 171.96171 -410.91674 -84.82365 -0.00565 0.00000 0.00000 0.00000 + C 4.79508 3.86121 10.49635 0.06288 0.00076 -0.00630 840.27697 567.75323 341.47654 0.02015 0.00000 0.00000 0.00000 + C 1.56736 -0.19947 -0.51244 -0.02842 0.05007 -0.01468 -528.32424 -93.64195 484.20678 0.01244 0.00000 0.00000 0.00000 + C 4.38577 -0.20241 -0.46341 0.01638 -0.00130 0.00627 -725.73475 -50.39139 -487.56137 0.01666 0.00000 0.00000 0.00000 + C 2.24173 1.06555 -0.48032 0.02714 -0.03311 0.00028 -577.77136 -622.26406 121.67352 -0.00120 0.00000 0.00000 0.00000 + C 3.68318 1.01433 -0.45155 -0.00433 0.03167 0.00387 -220.62252 524.07521 -507.24064 -0.01413 0.00000 0.00000 0.00000 + C 6.96727 0.18036 10.43615 0.00018 0.00479 0.02614 444.45168 -361.54113 -4.18489 -0.00242 0.00000 0.00000 0.00000 + C 1.28457 0.17778 10.71284 -0.00674 -0.03126 -0.02298 619.33471 545.81719 -151.58175 -0.00116 0.00000 0.00000 0.00000 + C 7.70957 1.40638 10.54903 -0.05503 0.00575 -0.03262 -583.05118 -1038.92863 239.89943 -0.00539 0.00000 0.00000 0.00000 + C 0.57173 1.38048 10.56959 0.02996 0.02127 0.01661 -337.63973 269.43267 331.60126 0.01991 0.00000 0.00000 0.00000 + C 1.53191 2.25103 -0.52316 0.02168 0.06501 -0.01167 689.40535 178.70795 -201.22004 0.00478 0.00000 0.00000 0.00000 + C 4.42917 2.26315 -0.41073 -0.02598 -0.01481 -0.00767 81.51118 445.06888 -87.51501 -0.00331 0.00000 0.00000 0.00000 + C 2.25745 3.55712 -0.48252 0.03295 -0.09084 0.01485 -1348.45636 -147.26701 -1047.30247 -0.01062 0.00000 0.00000 0.00000 + C 3.71749 3.46689 -0.37220 -0.03603 0.03055 -0.01383 604.81551 829.92785 -1217.36317 -0.00367 0.00000 0.00000 0.00000 + C 6.95716 2.65049 10.39562 0.01740 -0.01976 0.01769 253.77833 -628.85802 822.62451 -0.00244 0.00000 0.00000 0.00000 + C 1.31167 2.61125 10.59912 -0.02091 0.01060 0.00914 -0.23560 1.94314 -488.94125 -0.01263 0.00000 0.00000 0.00000 + C 7.65993 3.86807 10.56519 0.00797 -0.00440 -0.03108 -51.06572 250.10176 1023.68600 0.01207 0.00000 0.00000 0.00000 + C 0.56506 3.83920 10.56228 0.02153 0.01150 0.02693 240.53796 1084.19489 -1359.74165 -0.01230 0.00000 0.00000 0.00000 +32 +time= 834.000 (fs) Energy= -186.53366 (Hartree) Temperature= 447.678 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.81575 -0.15567 -0.55052 -0.00159 -0.02295 -0.00388 424.97282 -259.41236 -808.80589 -0.01189 0.00000 0.00000 0.00000 + C 0.13747 -0.17621 -0.66125 0.00026 0.03750 0.01279 567.86142 284.74378 586.33396 -0.00229 0.00000 0.00000 0.00000 + C 6.49328 1.08095 -0.69252 0.03519 -0.02002 0.01490 146.31188 -378.47448 327.84903 0.00086 0.00000 0.00000 0.00000 + C -0.57347 1.07967 -0.73663 -0.00727 -0.00443 0.00341 -71.57829 122.82578 -38.31052 -0.01715 0.00000 0.00000 0.00000 + C 2.70095 0.18620 10.68039 0.00618 -0.01288 0.00196 19.32706 -285.96669 -297.81699 -0.01098 0.00000 0.00000 0.00000 + C 5.54838 0.16246 10.48735 -0.02279 0.02778 -0.01896 722.28843 -60.54467 326.86293 -0.00710 0.00000 0.00000 0.00000 + C 3.38003 1.43152 10.56345 0.04470 -0.05441 0.00569 -549.32640 25.32615 282.37302 0.02792 0.00000 0.00000 0.00000 + C 4.79440 1.40713 10.39801 0.04019 0.00022 0.00998 668.85775 146.73345 -349.82291 -0.01700 0.00000 0.00000 0.00000 + C 5.82100 2.30083 -0.53989 0.00567 -0.01044 -0.00321 -957.05136 -155.11352 530.65999 0.02016 0.00000 0.00000 0.00000 + C 0.13972 2.32251 -0.71519 -0.00783 -0.02408 0.02747 -1126.96879 -533.70297 -41.29925 -0.00045 0.00000 0.00000 0.00000 + C 6.54727 3.49874 -0.55582 -0.02033 0.04887 0.00064 136.31985 341.03875 487.58695 -0.00719 0.00000 0.00000 0.00000 + C -0.56752 3.55860 -0.56594 -0.00257 -0.03889 -0.02752 -125.02282 -828.10452 1331.00277 0.01580 0.00000 0.00000 0.00000 + C 2.73800 2.60547 10.71803 -0.04111 0.06244 -0.02001 326.74027 -514.72613 310.98592 0.01021 0.00000 0.00000 0.00000 + C 5.55118 2.64921 10.30779 -0.03199 -0.01929 0.02736 194.57035 611.34716 -255.20041 -0.00869 0.00000 0.00000 0.00000 + C 3.44093 3.86645 10.69555 -0.03941 0.00068 -0.01090 -28.82490 -420.54977 -126.84754 -0.01049 0.00000 0.00000 0.00000 + C 4.80608 3.86692 10.49951 0.04880 -0.00330 -0.00571 1100.22764 570.86826 315.46864 0.02015 0.00000 0.00000 0.00000 + C 1.56090 -0.19834 -0.50820 -0.02467 0.04505 -0.01547 -645.83989 113.33357 423.54614 0.01701 0.00000 0.00000 0.00000 + C 4.37919 -0.20296 -0.46803 0.02614 0.00801 0.00406 -658.04402 -55.80988 -461.58239 0.01719 0.00000 0.00000 0.00000 + C 2.23707 1.05796 -0.47909 0.03197 -0.02146 -0.00041 -465.59323 -759.18126 122.87209 -0.00129 0.00000 0.00000 0.00000 + C 3.68079 1.02088 -0.45646 -0.00548 0.02463 0.00473 -238.53685 654.97946 -491.18409 -0.01607 0.00000 0.00000 0.00000 + C 6.97172 0.17694 10.43719 -0.00511 0.00322 0.02645 445.18669 -341.75779 103.94699 0.00364 0.00000 0.00000 0.00000 + C 1.29048 0.18195 10.71037 -0.01290 -0.03007 -0.02378 591.43408 416.56162 -246.56759 0.00247 0.00000 0.00000 0.00000 + C 7.70147 1.39623 10.55008 -0.04263 0.01431 -0.03103 -810.60280 -1015.18459 105.06884 -0.00434 0.00000 0.00000 0.00000 + C 0.56959 1.38406 10.57360 0.02906 0.01887 0.01545 -213.79270 357.34575 400.30644 0.01751 0.00000 0.00000 0.00000 + C 1.53970 2.25550 -0.52566 0.00472 0.05563 -0.01356 779.01844 447.46484 -249.44521 0.00240 0.00000 0.00000 0.00000 + C 4.42892 2.26699 -0.41193 -0.03155 -0.01406 -0.00849 -25.90868 383.82111 -119.17787 -0.00094 0.00000 0.00000 0.00000 + C 2.24532 3.55189 -0.49238 0.04560 -0.08392 0.01654 -1212.24674 -522.88475 -985.88106 -0.01229 0.00000 0.00000 0.00000 + C 3.72205 3.47645 -0.38494 -0.04806 0.02061 -0.01191 455.82834 956.23100 -1274.50375 -0.00384 0.00000 0.00000 0.00000 + C 6.96042 2.64339 10.40458 0.01475 -0.01320 0.01601 325.68597 -710.57615 895.79401 -0.00402 0.00000 0.00000 0.00000 + C 1.31080 2.61171 10.59461 -0.02123 0.01465 0.00993 -86.69184 45.74744 -451.10535 -0.01477 0.00000 0.00000 0.00000 + C 7.65975 3.87039 10.57414 0.01313 -0.01164 -0.03368 -18.13514 231.88518 895.24140 0.00924 0.00000 0.00000 0.00000 + C 0.56836 3.85052 10.54979 0.02017 0.00271 0.03069 329.53348 1131.73624 -1248.34832 -0.01375 0.00000 0.00000 0.00000 +32 +time= 835.000 (fs) Energy= -186.53649 (Hartree) Temperature= 467.055 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.81994 -0.15922 -0.55876 -0.00804 -0.01950 -0.00067 418.40100 -354.32803 -824.80618 -0.01063 0.00000 0.00000 0.00000 + C 0.14316 -0.17181 -0.65486 -0.01314 0.02646 0.01258 568.91864 439.76471 639.27336 -0.00437 0.00000 0.00000 0.00000 + C 6.49620 1.07634 -0.68863 0.02843 -0.01344 0.01430 291.79016 -461.24544 389.50928 0.00021 0.00000 0.00000 0.00000 + C -0.57448 1.08071 -0.73687 -0.00787 -0.00998 0.00486 -101.63864 104.48239 -24.13998 -0.01311 0.00000 0.00000 0.00000 + C 2.70140 0.18281 10.67749 0.00894 -0.01182 0.00229 44.88240 -339.24218 -289.65504 -0.00789 0.00000 0.00000 0.00000 + C 5.55466 0.16300 10.48984 -0.02315 0.03109 -0.01942 628.05521 54.28641 248.53798 -0.00484 0.00000 0.00000 0.00000 + C 3.37639 1.42952 10.56651 0.05571 -0.05634 0.00363 -364.53015 -199.66511 305.97121 0.02626 0.00000 0.00000 0.00000 + C 4.80275 1.40861 10.39493 0.02988 0.00058 0.01208 835.00758 147.62972 -308.49050 -0.02117 0.00000 0.00000 0.00000 + C 5.81167 2.29885 -0.53471 0.01966 -0.00886 -0.00479 -933.59822 -198.28496 517.45974 0.01672 0.00000 0.00000 0.00000 + C 0.12813 2.31618 -0.71447 0.00861 -0.01788 0.02932 -1159.34167 -633.27444 72.32638 0.00048 0.00000 0.00000 0.00000 + C 6.54779 3.50417 -0.55091 -0.02454 0.03688 0.00019 52.26932 543.07537 490.28659 -0.00513 0.00000 0.00000 0.00000 + C -0.56888 3.54871 -0.55376 0.00118 -0.02428 -0.02990 -135.66952 -988.91754 1217.26450 0.01272 0.00000 0.00000 0.00000 + C 2.73957 2.60290 10.72031 -0.04433 0.06383 -0.02100 156.76390 -256.57371 228.30543 0.01285 0.00000 0.00000 0.00000 + C 5.55180 2.65453 10.30636 -0.02542 -0.02366 0.02865 62.28769 531.57859 -142.01637 -0.00639 0.00000 0.00000 0.00000 + C 3.43901 3.86227 10.69383 -0.02749 0.00387 -0.01177 -191.77191 -417.76385 -171.86065 -0.01456 0.00000 0.00000 0.00000 + C 4.81910 3.87249 10.50243 0.03108 -0.00738 -0.00480 1301.98381 557.20913 291.92584 0.01900 0.00000 0.00000 0.00000 + C 1.55342 -0.19534 -0.50461 -0.01740 0.03518 -0.01582 -747.82648 299.56723 359.63622 0.02030 0.00000 0.00000 0.00000 + C 4.37369 -0.20319 -0.47247 0.03409 0.01787 0.00184 -549.95205 -22.71451 -444.75273 0.01682 0.00000 0.00000 0.00000 + C 2.23374 1.04948 -0.47787 0.03477 -0.00724 -0.00141 -333.41669 -847.92279 121.23738 -0.00135 0.00000 0.00000 0.00000 + C 3.67818 1.02845 -0.46118 -0.00590 0.01596 0.00549 -261.18580 756.78816 -471.55814 -0.01724 0.00000 0.00000 0.00000 + C 6.97597 0.17366 10.43932 -0.01095 0.00087 0.02598 424.04233 -328.47715 213.38200 0.00971 0.00000 0.00000 0.00000 + C 1.29587 0.18487 10.70692 -0.01827 -0.02684 -0.02400 538.10258 292.21774 -344.81733 0.00607 0.00000 0.00000 0.00000 + C 7.69160 1.38667 10.54985 -0.02662 0.02269 -0.02855 -986.84113 -956.03727 -23.16441 -0.00286 0.00000 0.00000 0.00000 + C 0.56866 1.38841 10.57824 0.02544 0.01514 0.01386 -93.63154 435.36169 464.23504 0.01371 0.00000 0.00000 0.00000 + C 1.54768 2.26228 -0.52871 -0.01067 0.04101 -0.01465 798.54423 677.47166 -305.44459 0.00038 0.00000 0.00000 0.00000 + C 4.42735 2.27025 -0.41347 -0.03597 -0.01175 -0.00929 -156.34223 325.67465 -154.23821 0.00138 0.00000 0.00000 0.00000 + C 2.23509 3.54319 -0.50155 0.05394 -0.06891 0.01769 -1023.72395 -869.87628 -917.44581 -0.01361 0.00000 0.00000 0.00000 + C 3.72462 3.48686 -0.39818 -0.05700 0.00857 -0.00972 257.11711 1041.41955 -1323.69081 -0.00358 0.00000 0.00000 0.00000 + C 6.96429 2.63574 10.41420 0.01022 -0.00599 0.01369 386.68521 -765.16762 962.06567 -0.00546 0.00000 0.00000 0.00000 + C 1.30906 2.61277 10.59051 -0.02048 0.01827 0.01069 -174.48385 106.31106 -409.98736 -0.01562 0.00000 0.00000 0.00000 + C 7.66011 3.87223 10.58170 0.01823 -0.01821 -0.03552 36.16762 183.73333 756.03212 0.00569 0.00000 0.00000 0.00000 + C 0.57249 3.86195 10.53858 0.01696 -0.00606 0.03368 412.93504 1142.91951 -1121.38065 -0.01450 0.00000 0.00000 0.00000 +32 +time= 836.000 (fs) Energy= -186.53825 (Hartree) Temperature= 483.035 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.82379 -0.16357 -0.56704 -0.01385 -0.01433 0.00247 385.16432 -434.96280 -827.52611 -0.00885 0.00000 0.00000 0.00000 + C 0.14831 -0.16632 -0.64794 -0.02604 0.01454 0.01201 514.60447 549.13068 691.33386 -0.00574 0.00000 0.00000 0.00000 + C 6.50029 1.07117 -0.68414 0.02044 -0.00668 0.01361 409.36629 -516.82501 448.70856 -0.00065 0.00000 0.00000 0.00000 + C -0.57583 1.08134 -0.73691 -0.00821 -0.01552 0.00645 -134.17101 63.19042 -3.98409 -0.00869 0.00000 0.00000 0.00000 + C 2.70222 0.17892 10.67469 0.01125 -0.01041 0.00251 81.86570 -388.14534 -280.10965 -0.00409 0.00000 0.00000 0.00000 + C 5.55999 0.16483 10.49152 -0.02165 0.03258 -0.01950 532.35047 182.81721 168.32415 -0.00229 0.00000 0.00000 0.00000 + C 3.37505 1.42520 10.56972 0.06202 -0.05225 0.00216 -134.17538 -432.60185 321.02645 0.02275 0.00000 0.00000 0.00000 + C 4.81233 1.41011 10.39235 0.01854 0.00068 0.01408 958.54779 150.03032 -258.48138 -0.02376 0.00000 0.00000 0.00000 + C 5.80314 2.29650 -0.52973 0.03163 -0.00715 -0.00607 -852.30102 -234.93092 497.69990 0.01249 0.00000 0.00000 0.00000 + C 0.11689 2.30911 -0.71253 0.02343 -0.01025 0.03030 -1123.75101 -707.20054 193.62807 0.00142 0.00000 0.00000 0.00000 + C 6.54730 3.51113 -0.54600 -0.02689 0.02263 -0.00039 -49.18306 695.55155 491.14210 -0.00269 0.00000 0.00000 0.00000 + C -0.57019 3.53782 -0.54283 0.00386 -0.00906 -0.03166 -130.78256 -1089.33483 1093.69438 0.00888 0.00000 0.00000 0.00000 + C 2.73930 2.60297 10.72173 -0.04391 0.05881 -0.02226 -26.50561 7.31133 141.55019 0.01425 0.00000 0.00000 0.00000 + C 5.55137 2.65887 10.30613 -0.01675 -0.02674 0.02970 -42.81837 433.75761 -23.50744 -0.00421 0.00000 0.00000 0.00000 + C 3.43595 3.85825 10.69162 -0.01443 0.00709 -0.01259 -305.42154 -401.77947 -220.47831 -0.01747 0.00000 0.00000 0.00000 + C 4.83341 3.87776 10.50515 0.01171 -0.01126 -0.00375 1430.51092 526.68776 272.14122 0.01687 0.00000 0.00000 0.00000 + C 1.54522 -0.19089 -0.50167 -0.00742 0.02189 -0.01585 -819.76319 444.99988 294.29553 0.02212 0.00000 0.00000 0.00000 + C 4.36960 -0.20268 -0.47684 0.03976 0.02701 -0.00030 -409.00461 51.15028 -437.08804 0.01548 0.00000 0.00000 0.00000 + C 2.23184 1.04070 -0.47672 0.03562 0.00825 -0.00268 -189.63754 -877.88876 115.47838 -0.00155 0.00000 0.00000 0.00000 + C 3.67532 1.03668 -0.46566 -0.00554 0.00635 0.00609 -285.57806 822.75282 -448.80413 -0.01745 0.00000 0.00000 0.00000 + C 6.97975 0.17041 10.44253 -0.01672 -0.00204 0.02480 378.78053 -324.90941 320.87020 0.01538 0.00000 0.00000 0.00000 + C 1.30049 0.18668 10.70248 -0.02229 -0.02187 -0.02363 462.58180 181.21296 -443.96561 0.00935 0.00000 0.00000 0.00000 + C 7.68063 1.37805 10.54844 -0.00841 0.03042 -0.02528 -1096.87551 -862.25917 -141.14277 -0.00101 0.00000 0.00000 0.00000 + C 0.56877 1.39339 10.58346 0.01989 0.01036 0.01184 11.57296 497.95229 521.60758 0.00887 0.00000 0.00000 0.00000 + C 1.55523 2.27075 -0.53237 -0.02432 0.02168 -0.01498 754.43676 847.02595 -365.93767 -0.00096 0.00000 0.00000 0.00000 + C 4.42430 2.27302 -0.41539 -0.03857 -0.00817 -0.01012 -305.05241 277.06314 -192.59668 0.00356 0.00000 0.00000 0.00000 + C 2.22708 3.53165 -0.50999 0.05875 -0.04685 0.01839 -800.69276 -1154.78730 -844.23196 -0.01422 0.00000 0.00000 0.00000 + C 3.72484 3.49763 -0.41182 -0.06250 -0.00432 -0.00730 21.45931 1076.82082 -1363.80142 -0.00315 0.00000 0.00000 0.00000 + C 6.96858 2.62784 10.42438 0.00433 0.00156 0.01079 428.97181 -789.96455 1018.73182 -0.00666 0.00000 0.00000 0.00000 + C 1.30646 2.61459 10.58686 -0.01860 0.02127 0.01139 -259.13256 181.84965 -365.71481 -0.01518 0.00000 0.00000 0.00000 + C 7.66123 3.87331 10.58779 0.02270 -0.02353 -0.03659 111.54753 108.43721 609.22182 0.00163 0.00000 0.00000 0.00000 + C 0.57732 3.87312 10.52876 0.01214 -0.01461 0.03586 483.08555 1117.84809 -982.08414 -0.01443 0.00000 0.00000 0.00000 +32 +time= 837.000 (fs) Energy= -186.53814 (Hartree) Temperature= 488.912 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.82707 -0.16851 -0.57521 -0.01898 -0.00750 0.00545 327.89112 -494.23955 -817.24899 -0.00659 0.00000 0.00000 0.00000 + C 0.15238 -0.16023 -0.64053 -0.03749 0.00264 0.01102 406.92874 609.22264 741.04053 -0.00639 0.00000 0.00000 0.00000 + C 6.50523 1.06573 -0.67909 0.01161 -0.00021 0.01273 493.87329 -544.46891 505.03837 -0.00161 0.00000 0.00000 0.00000 + C -0.57751 1.08133 -0.73668 -0.00824 -0.02055 0.00813 -168.12103 -0.97933 22.73382 -0.00418 0.00000 0.00000 0.00000 + C 2.70350 0.17461 10.67199 0.01282 -0.00854 0.00257 128.37004 -431.18332 -269.66413 0.00012 0.00000 0.00000 0.00000 + C 5.56442 0.16800 10.49240 -0.01882 0.03188 -0.01915 442.84115 317.50418 87.78309 0.00044 0.00000 0.00000 0.00000 + C 3.37627 1.41871 10.57302 0.06357 -0.04264 0.00124 122.24992 -648.64942 330.02024 0.01771 0.00000 0.00000 0.00000 + C 4.82268 1.41164 10.39034 0.00682 0.00049 0.01591 1035.21443 152.82179 -200.19266 -0.02474 0.00000 0.00000 0.00000 + C 5.79593 2.29385 -0.52501 0.04046 -0.00531 -0.00701 -721.52324 -264.51125 472.67005 0.00761 0.00000 0.00000 0.00000 + C 0.10662 2.30161 -0.70934 0.03599 -0.00182 0.03049 -1026.86987 -749.58109 318.97931 0.00215 0.00000 0.00000 0.00000 + C 6.54570 3.51902 -0.54111 -0.02690 0.00686 -0.00110 -160.34135 789.11064 489.58740 0.00004 0.00000 0.00000 0.00000 + C -0.57133 3.52655 -0.53320 0.00501 0.00567 -0.03275 -114.80576 -1126.79940 962.84327 0.00460 0.00000 0.00000 0.00000 + C 2.73722 2.60548 10.72222 -0.04009 0.04808 -0.02368 -208.05984 250.46214 49.59558 0.01426 0.00000 0.00000 0.00000 + C 5.55025 2.66210 10.30712 -0.00688 -0.02840 0.03054 -112.05336 323.19032 99.36577 -0.00224 0.00000 0.00000 0.00000 + C 3.43230 3.85453 10.68890 -0.00158 0.01009 -0.01321 -365.06879 -372.46463 -272.47377 -0.01898 0.00000 0.00000 0.00000 + C 4.84820 3.88256 10.50772 -0.00753 -0.01470 -0.00285 1478.91847 480.13689 256.68475 0.01391 0.00000 0.00000 0.00000 + C 1.53672 -0.18554 -0.49938 0.00408 0.00729 -0.01564 -850.42913 535.50267 228.82622 0.02244 0.00000 0.00000 0.00000 + C 4.36716 -0.20105 -0.48123 0.04265 0.03407 -0.00221 -244.62850 162.79677 -438.24517 0.01308 0.00000 0.00000 0.00000 + C 2.23142 1.03226 -0.47568 0.03454 0.02340 -0.00414 -42.37170 -843.78148 104.47476 -0.00200 0.00000 0.00000 0.00000 + C 3.67224 1.04517 -0.46990 -0.00445 -0.00343 0.00653 -308.46068 848.99384 -423.54034 -0.01659 0.00000 0.00000 0.00000 + C 6.98285 0.16707 10.44676 -0.02172 -0.00512 0.02309 309.64054 -333.34986 423.48295 0.02022 0.00000 0.00000 0.00000 + C 1.30419 0.18759 10.69707 -0.02464 -0.01551 -0.02261 370.41441 90.76588 -541.60430 0.01202 0.00000 0.00000 0.00000 + C 7.66931 1.37068 10.54598 0.01046 0.03679 -0.02140 -1131.62523 -736.50436 -245.59893 0.00109 0.00000 0.00000 0.00000 + C 0.56971 1.39880 10.58916 0.01320 0.00489 0.00937 93.83400 540.76517 570.63462 0.00342 0.00000 0.00000 0.00000 + C 1.56177 2.28012 -0.53665 -0.03617 -0.00106 -0.01448 653.87114 936.66360 -427.81169 -0.00144 0.00000 0.00000 0.00000 + C 4.41966 2.27545 -0.41774 -0.03870 -0.00368 -0.01102 -464.52409 243.26460 -234.38814 0.00546 0.00000 0.00000 0.00000 + C 2.22150 3.51816 -0.51768 0.06094 -0.01975 0.01870 -557.76963 -1348.51299 -768.13967 -0.01378 0.00000 0.00000 0.00000 + C 3.72247 3.50822 -0.42576 -0.06424 -0.01657 -0.00479 -236.94780 1058.94656 -1393.92746 -0.00279 0.00000 0.00000 0.00000 + C 6.97305 2.62000 10.43502 -0.00225 0.00921 0.00745 446.88687 -783.50512 1063.40482 -0.00751 0.00000 0.00000 0.00000 + C 1.30310 2.61729 10.58367 -0.01571 0.02343 0.01200 -336.03420 269.78612 -318.55700 -0.01357 0.00000 0.00000 0.00000 + C 7.66328 3.87342 10.59237 0.02603 -0.02727 -0.03695 205.41677 11.15210 457.99334 -0.00267 0.00000 0.00000 0.00000 + C 0.58265 3.88370 10.52042 0.00610 -0.02267 0.03718 533.28332 1057.44481 -833.76664 -0.01348 0.00000 0.00000 0.00000 +32 +time= 838.000 (fs) Energy= -186.53595 (Hartree) Temperature= 481.154 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.82956 -0.17376 -0.58316 -0.02349 0.00066 0.00821 249.41960 -525.27544 -794.64092 -0.00392 0.00000 0.00000 0.00000 + C 0.15490 -0.15403 -0.63267 -0.04652 -0.00874 0.00971 251.93881 620.11883 786.69063 -0.00641 0.00000 0.00000 0.00000 + C 6.51065 1.06027 -0.67351 0.00244 0.00565 0.01168 541.90009 -545.34380 557.75023 -0.00248 0.00000 0.00000 0.00000 + C -0.57953 1.08047 -0.73612 -0.00781 -0.02450 0.00986 -202.18162 -85.96308 56.40941 0.00023 0.00000 0.00000 0.00000 + C 2.70532 0.16995 10.66940 0.01357 -0.00615 0.00250 181.40611 -466.48088 -258.95424 0.00442 0.00000 0.00000 0.00000 + C 5.56807 0.17250 10.49249 -0.01523 0.02884 -0.01837 365.04985 449.31720 8.66653 0.00324 0.00000 0.00000 0.00000 + C 3.38012 1.41046 10.57637 0.06084 -0.02904 0.00069 385.11145 -824.93486 335.22271 0.01157 0.00000 0.00000 0.00000 + C 4.83332 1.41319 10.38900 -0.00468 0.00014 0.01753 1063.43293 154.84526 -134.32569 -0.02418 0.00000 0.00000 0.00000 + C 5.79039 2.29099 -0.52057 0.04537 -0.00332 -0.00755 -554.22494 -286.45823 443.74520 0.00227 0.00000 0.00000 0.00000 + C 0.09784 2.29404 -0.70489 0.04595 0.00667 0.02987 -878.04246 -757.13141 445.12637 0.00250 0.00000 0.00000 0.00000 + C 6.54298 3.52719 -0.53625 -0.02449 -0.00966 -0.00187 -271.54210 817.44578 485.11965 0.00290 0.00000 0.00000 0.00000 + C -0.57228 3.51551 -0.52492 0.00456 0.01906 -0.03311 -94.07211 -1103.37418 827.51225 0.00019 0.00000 0.00000 0.00000 + C 2.73348 2.60997 10.72174 -0.03346 0.03327 -0.02504 -373.81954 449.24053 -48.22692 0.01294 0.00000 0.00000 0.00000 + C 5.54885 2.66416 10.30938 0.00323 -0.02846 0.03113 -140.46690 205.77148 225.72697 -0.00054 0.00000 0.00000 0.00000 + C 3.42859 3.85122 10.68563 0.01003 0.01260 -0.01349 -371.57303 -330.74841 -326.99700 -0.01902 0.00000 0.00000 0.00000 + C 4.86267 3.88675 10.51017 -0.02520 -0.01743 -0.00218 1447.77982 419.37036 244.98506 0.01027 0.00000 0.00000 0.00000 + C 1.52838 -0.17988 -0.49773 0.01581 -0.00668 -0.01526 -833.54976 565.64649 164.23509 0.02131 0.00000 0.00000 0.00000 + C 4.36647 -0.19802 -0.48570 0.04245 0.03791 -0.00382 -68.29826 303.64772 -447.29339 0.00964 0.00000 0.00000 0.00000 + C 2.23242 1.02479 -0.47480 0.03151 0.03669 -0.00576 100.44422 -747.04107 87.43593 -0.00262 0.00000 0.00000 0.00000 + C 3.66897 1.05352 -0.47386 -0.00259 -0.01266 0.00685 -326.84538 834.79417 -396.46004 -0.01460 0.00000 0.00000 0.00000 + C 6.98505 0.16353 10.45195 -0.02515 -0.00783 0.02098 219.84941 -354.51305 519.04089 0.02389 0.00000 0.00000 0.00000 + C 1.30688 0.18785 10.69072 -0.02498 -0.00824 -0.02099 268.57069 26.63402 -634.99262 0.01388 0.00000 0.00000 0.00000 + C 7.65843 1.36484 10.54264 0.02839 0.04108 -0.01713 -1088.36607 -584.41373 -334.01838 0.00325 0.00000 0.00000 0.00000 + C 0.57120 1.40441 10.59526 0.00624 -0.00077 0.00652 148.41567 560.99164 609.46024 -0.00218 0.00000 0.00000 0.00000 + C 1.56681 2.28944 -0.54153 -0.04617 -0.02545 -0.01329 504.34753 932.26029 -487.62556 -0.00118 0.00000 0.00000 0.00000 + C 4.41341 2.27773 -0.42054 -0.03604 0.00121 -0.01197 -624.53493 228.04618 -279.88378 0.00694 0.00000 0.00000 0.00000 + C 2.21844 3.50386 -0.52458 0.06110 0.00983 0.01864 -305.78163 -1430.17139 -690.76236 -0.01211 0.00000 0.00000 0.00000 + C 3.71744 3.51812 -0.43989 -0.06198 -0.02671 -0.00233 -502.54463 990.42408 -1413.67280 -0.00265 0.00000 0.00000 0.00000 + C 6.97742 2.61255 10.44596 -0.00881 0.01666 0.00388 437.58756 -745.44727 1094.27294 -0.00791 0.00000 0.00000 0.00000 + C 1.29909 2.62095 10.58098 -0.01189 0.02452 0.01252 -400.98642 366.66648 -268.86615 -0.01107 0.00000 0.00000 0.00000 + C 7.66641 3.87241 10.59543 0.02771 -0.02912 -0.03665 313.06488 -101.61558 305.27856 -0.00691 0.00000 0.00000 0.00000 + C 0.58824 3.89334 10.51362 -0.00070 -0.02997 0.03769 558.51117 963.69189 -679.95883 -0.01165 0.00000 0.00000 0.00000 +32 +time= 839.000 (fs) Energy= -186.53229 (Hartree) Temperature= 461.126 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.83108 -0.17899 -0.59076 -0.02721 0.00963 0.01070 152.29482 -522.54398 -760.64007 -0.00097 0.00000 0.00000 0.00000 + C 0.15549 -0.14819 -0.62440 -0.05228 -0.01927 0.00818 59.60196 583.96454 826.90428 -0.00596 0.00000 0.00000 0.00000 + C 6.51617 1.05505 -0.66745 -0.00665 0.01065 0.01045 551.99563 -521.98174 606.09348 -0.00313 0.00000 0.00000 0.00000 + C -0.58187 1.07860 -0.73515 -0.00682 -0.02676 0.01163 -234.46962 -187.24791 97.26381 0.00437 0.00000 0.00000 0.00000 + C 2.70769 0.16503 10.66692 0.01337 -0.00313 0.00228 237.51980 -491.92172 -248.54101 0.00849 0.00000 0.00000 0.00000 + C 5.57109 0.17818 10.49181 -0.01149 0.02328 -0.01712 302.06419 568.53398 -67.22394 0.00604 0.00000 0.00000 0.00000 + C 3.38649 1.40101 10.57975 0.05463 -0.01342 0.00033 636.65766 -945.00273 338.13769 0.00489 0.00000 0.00000 0.00000 + C 4.84376 1.41474 10.38838 -0.01542 -0.00031 0.01882 1044.10154 155.40479 -61.76266 -0.02228 0.00000 0.00000 0.00000 + C 5.78672 2.28798 -0.51644 0.04615 -0.00115 -0.00775 -366.63319 -300.19765 412.61358 -0.00328 0.00000 0.00000 0.00000 + C 0.09096 2.28675 -0.69920 0.05299 0.01438 0.02858 -688.07773 -729.55396 568.68466 0.00243 0.00000 0.00000 0.00000 + C 6.53925 3.53497 -0.53148 -0.01998 -0.02600 -0.00267 -372.80244 777.49019 477.46089 0.00573 0.00000 0.00000 0.00000 + C -0.57303 3.50527 -0.51802 0.00274 0.03062 -0.03280 -75.23544 -1024.58551 690.68257 -0.00400 0.00000 0.00000 0.00000 + C 2.72836 2.61584 10.72022 -0.02494 0.01652 -0.02609 -512.17086 586.78471 -151.67558 0.01049 0.00000 0.00000 0.00000 + C 5.54757 2.66504 10.31293 0.01269 -0.02684 0.03154 -127.11119 88.11326 354.51348 0.00088 0.00000 0.00000 0.00000 + C 3.42529 3.84844 10.68180 0.01980 0.01429 -0.01350 -330.09346 -278.66410 -382.71186 -0.01771 0.00000 0.00000 0.00000 + C 4.87611 3.89023 10.51253 -0.04023 -0.01922 -0.00176 1343.59956 347.31451 236.05469 0.00611 0.00000 0.00000 0.00000 + C 1.52070 -0.17450 -0.49672 0.02653 -0.01842 -0.01476 -768.16757 538.00065 101.22233 0.01890 0.00000 0.00000 0.00000 + C 4.36755 -0.19341 -0.49033 0.03902 0.03790 -0.00514 107.21413 460.38460 -463.03620 0.00529 0.00000 0.00000 0.00000 + C 2.23473 1.01884 -0.47416 0.02639 0.04689 -0.00747 230.70485 -595.34733 63.70619 -0.00320 0.00000 0.00000 0.00000 + C 3.66559 1.06134 -0.47755 0.00006 -0.02073 0.00692 -337.57272 782.45160 -368.07868 -0.01150 0.00000 0.00000 0.00000 + C 6.98621 0.15966 10.45801 -0.02642 -0.00952 0.01859 115.87389 -386.87991 605.86958 0.02611 0.00000 0.00000 0.00000 + C 1.30853 0.18778 10.68350 -0.02335 -0.00059 -0.01884 165.28082 -7.45697 -721.70308 0.01478 0.00000 0.00000 0.00000 + C 7.64872 1.36069 10.53859 0.04408 0.04268 -0.01262 -970.98485 -414.58196 -404.76400 0.00527 0.00000 0.00000 0.00000 + C 0.57294 1.40999 10.60162 -0.00038 -0.00617 0.00334 174.20277 557.78217 636.48302 -0.00752 0.00000 0.00000 0.00000 + C 1.56995 2.29771 -0.54695 -0.05387 -0.04879 -0.01142 313.43948 827.04733 -542.48952 -0.00054 0.00000 0.00000 0.00000 + C 4.40568 2.28006 -0.42383 -0.03052 0.00604 -0.01295 -773.52502 233.05166 -329.31096 0.00788 0.00000 0.00000 0.00000 + C 2.21791 3.48996 -0.53072 0.05909 0.03874 0.01816 -53.16579 -1389.53588 -613.64507 -0.00930 0.00000 0.00000 0.00000 + C 3.70986 3.52692 -0.45413 -0.05558 -0.03364 0.00004 -758.79928 879.99211 -1423.23989 -0.00271 0.00000 0.00000 0.00000 + C 6.98143 2.60578 10.45707 -0.01466 0.02352 0.00021 401.17924 -676.56336 1110.40390 -0.00777 0.00000 0.00000 0.00000 + C 1.29459 2.62563 10.57881 -0.00735 0.02430 0.01294 -450.14970 468.01660 -217.04000 -0.00795 0.00000 0.00000 0.00000 + C 7.67069 3.87019 10.59697 0.02734 -0.02904 -0.03571 427.62522 -222.04245 153.82375 -0.01082 0.00000 0.00000 0.00000 + C 0.59379 3.90173 10.50838 -0.00779 -0.03624 0.03737 555.60328 839.77447 -524.05538 -0.00902 0.00000 0.00000 0.00000 +32 +time= 840.000 (fs) Energy= -186.52837 (Hartree) Temperature= 435.039 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.83148 -0.18381 -0.59793 -0.02991 0.01859 0.01289 39.78393 -482.74629 -716.33127 0.00210 0.00000 0.00000 0.00000 + C 0.15393 -0.14315 -0.61579 -0.05412 -0.02874 0.00655 -156.54728 504.27721 860.80941 -0.00518 0.00000 0.00000 0.00000 + C 6.52141 1.05028 -0.66096 -0.01523 0.01468 0.00905 524.49414 -477.96048 649.35348 -0.00340 0.00000 0.00000 0.00000 + C -0.58450 1.07562 -0.73369 -0.00522 -0.02689 0.01341 -262.64231 -297.91509 145.40820 0.00812 0.00000 0.00000 0.00000 + C 2.71062 0.15998 10.66453 0.01234 0.00055 0.00189 292.80410 -504.87014 -239.04968 0.01206 0.00000 0.00000 0.00000 + C 5.57363 0.18483 10.49043 -0.00808 0.01529 -0.01539 254.55301 664.74578 -137.94067 0.00878 0.00000 0.00000 0.00000 + C 3.39511 1.39101 10.58315 0.04576 0.00231 -0.00008 862.52904 -1000.50461 339.56224 -0.00180 0.00000 0.00000 0.00000 + C 4.85356 1.41628 10.38854 -0.02491 -0.00072 0.01976 980.33452 154.10601 16.11593 -0.01926 0.00000 0.00000 0.00000 + C 5.78496 2.28493 -0.51264 0.04306 0.00114 -0.00769 -175.81283 -304.99549 380.63226 -0.00876 0.00000 0.00000 0.00000 + C 0.08627 2.28005 -0.69233 0.05698 0.02055 0.02671 -468.96742 -670.11537 686.93622 0.00201 0.00000 0.00000 0.00000 + C 6.53470 3.54167 -0.52681 -0.01398 -0.04111 -0.00351 -455.38707 669.96571 466.48387 0.00832 0.00000 0.00000 0.00000 + C -0.57367 3.49629 -0.51247 -0.00004 0.03988 -0.03188 -63.91882 -898.02420 555.14121 -0.00767 0.00000 0.00000 0.00000 + C 2.72221 2.62239 10.71763 -0.01531 -0.00003 -0.02666 -615.29064 655.06831 -259.48406 0.00716 0.00000 0.00000 0.00000 + C 5.54683 2.66481 10.31778 0.02074 -0.02360 0.03171 -74.63864 -22.89697 484.99517 0.00201 0.00000 0.00000 0.00000 + C 3.42280 3.84624 10.67742 0.02739 0.01492 -0.01319 -248.23506 -219.62088 -438.48099 -0.01531 0.00000 0.00000 0.00000 + C 4.88788 3.89291 10.51482 -0.05202 -0.01999 -0.00170 1177.26722 267.80660 228.84495 0.00163 0.00000 0.00000 0.00000 + C 1.51412 -0.16988 -0.49632 0.03535 -0.02706 -0.01419 -658.44954 461.83529 40.26751 0.01543 0.00000 0.00000 0.00000 + C 4.37023 -0.18724 -0.49517 0.03251 0.03406 -0.00615 268.56196 617.04529 -484.20131 0.00028 0.00000 0.00000 0.00000 + C 2.23813 1.01482 -0.47383 0.01915 0.05317 -0.00915 339.81922 -401.51636 32.90348 -0.00346 0.00000 0.00000 0.00000 + C 3.66222 1.06831 -0.48094 0.00363 -0.02704 0.00686 -337.31170 696.70856 -339.38136 -0.00742 0.00000 0.00000 0.00000 + C 6.98627 0.15540 10.46484 -0.02502 -0.00964 0.01596 6.66149 -426.26421 682.79813 0.02678 0.00000 0.00000 0.00000 + C 1.30922 0.18768 10.67551 -0.01995 0.00685 -0.01626 68.73413 -9.90666 -799.55135 0.01468 0.00000 0.00000 0.00000 + C 7.64083 1.35831 10.53402 0.05651 0.04122 -0.00811 -788.71223 -238.14445 -456.88954 0.00700 0.00000 0.00000 0.00000 + C 0.57466 1.41531 10.60813 -0.00610 -0.01086 -0.00011 172.62800 532.23408 650.36007 -0.01229 0.00000 0.00000 0.00000 + C 1.57085 2.30396 -0.55285 -0.05840 -0.06813 -0.00909 90.72137 625.28544 -589.65920 -0.00000 0.00000 0.00000 0.00000 + C 4.39668 2.28264 -0.42766 -0.02262 0.01027 -0.01386 -899.69892 258.01118 -382.77191 0.00817 0.00000 0.00000 0.00000 + C 2.21982 3.47767 -0.53610 0.05412 0.06359 0.01728 191.15547 -1229.39664 -538.50182 -0.00574 0.00000 0.00000 0.00000 + C 3.69997 3.53433 -0.46836 -0.04521 -0.03689 0.00237 -988.58348 740.87498 -1422.98850 -0.00281 0.00000 0.00000 0.00000 + C 6.98484 2.59999 10.46818 -0.01923 0.02941 -0.00340 340.59512 -579.36279 1111.33152 -0.00707 0.00000 0.00000 0.00000 + C 1.28979 2.63132 10.57718 -0.00237 0.02245 0.01326 -480.53681 568.47425 -163.47766 -0.00454 0.00000 0.00000 0.00000 + C 7.67610 3.86677 10.59703 0.02479 -0.02700 -0.03416 540.67726 -342.12325 6.25352 -0.01416 0.00000 0.00000 0.00000 + C 0.59903 3.90863 10.50469 -0.01460 -0.04105 0.03637 523.41277 689.92520 -369.48786 -0.00567 0.00000 0.00000 0.00000 +32 +time= 841.000 (fs) Energy= -186.52555 (Hartree) Temperature= 411.806 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.83064 -0.18787 -0.60456 -0.03125 0.02654 0.01481 -83.88785 -405.89381 -662.97698 0.00502 0.00000 0.00000 0.00000 + C 0.15013 -0.13929 -0.60691 -0.05170 -0.03703 0.00490 -380.29966 385.42169 887.97009 -0.00417 0.00000 0.00000 0.00000 + C 6.52603 1.04610 -0.65409 -0.02292 0.01762 0.00754 461.53544 -417.31068 686.85500 -0.00321 0.00000 0.00000 0.00000 + C -0.58734 1.07153 -0.73168 -0.00305 -0.02457 0.01520 -284.21134 -409.10161 200.89846 0.01139 0.00000 0.00000 0.00000 + C 2.71406 0.15495 10.66222 0.01061 0.00487 0.00132 343.82893 -502.60136 -231.16905 0.01493 0.00000 0.00000 0.00000 + C 5.57584 0.19211 10.48842 -0.00540 0.00529 -0.01330 221.15278 727.94999 -201.49461 0.01137 0.00000 0.00000 0.00000 + C 3.40563 1.38110 10.58654 0.03492 0.01661 -0.00059 1051.72257 -990.97078 339.29577 -0.00802 0.00000 0.00000 0.00000 + C 4.86233 1.41779 10.38952 -0.03261 -0.00101 0.02033 877.35360 151.12277 97.86507 -0.01542 0.00000 0.00000 0.00000 + C 5.78498 2.28193 -0.50915 0.03680 0.00360 -0.00745 2.23374 -300.31843 348.90261 -0.01382 0.00000 0.00000 0.00000 + C 0.08394 2.27419 -0.68436 0.05778 0.02459 0.02437 -233.36633 -585.18464 797.42407 0.00137 0.00000 0.00000 0.00000 + C 6.52957 3.54667 -0.52229 -0.00731 -0.05377 -0.00440 -513.18868 499.95949 452.04193 0.01045 0.00000 0.00000 0.00000 + C -0.57431 3.48896 -0.50823 -0.00326 0.04665 -0.03044 -64.07934 -733.14793 423.41206 -0.01059 0.00000 0.00000 0.00000 + C 2.71542 2.62894 10.71393 -0.00517 -0.01467 -0.02664 -678.58306 654.93492 -369.64384 0.00322 0.00000 0.00000 0.00000 + C 5.54694 2.66360 10.32394 0.02682 -0.01890 0.03171 11.11371 -120.49524 616.18245 0.00283 0.00000 0.00000 0.00000 + C 3.42145 3.84466 10.67249 0.03258 0.01431 -0.01266 -135.00566 -157.97361 -492.94081 -0.01209 0.00000 0.00000 0.00000 + C 4.89751 3.89476 10.51703 -0.06027 -0.01983 -0.00195 962.17231 185.15052 221.86725 -0.00296 0.00000 0.00000 0.00000 + C 1.50900 -0.16638 -0.49650 0.04156 -0.03233 -0.01350 -512.28020 349.92496 -18.32679 0.01120 0.00000 0.00000 0.00000 + C 4.37426 -0.17966 -0.50027 0.02341 0.02704 -0.00687 402.95824 757.86305 -509.57916 -0.00495 0.00000 0.00000 0.00000 + C 2.24232 1.01300 -0.47388 0.00987 0.05533 -0.01080 418.97052 -181.72649 -4.86639 -0.00312 0.00000 0.00000 0.00000 + C 3.65900 1.07416 -0.48405 0.00797 -0.03121 0.00663 -322.31970 584.90147 -310.95635 -0.00257 0.00000 0.00000 0.00000 + C 6.98531 0.15073 10.47233 -0.02088 -0.00792 0.01314 -96.77553 -466.15557 748.85142 0.02595 0.00000 0.00000 0.00000 + C 1.30908 0.18786 10.66684 -0.01526 0.01342 -0.01338 -13.77081 18.39516 -866.69893 0.01358 0.00000 0.00000 0.00000 + C 7.63528 1.35763 10.52912 0.06504 0.03679 -0.00368 -555.06021 -67.74979 -490.33911 0.00830 0.00000 0.00000 0.00000 + C 0.57614 1.42018 10.61462 -0.01062 -0.01448 -0.00370 147.40606 487.30952 649.96093 -0.01622 0.00000 0.00000 0.00000 + C 1.56935 2.30740 -0.55912 -0.05862 -0.08047 -0.00639 -150.73935 343.56071 -627.17587 -0.00004 0.00000 0.00000 0.00000 + C 4.38675 2.28565 -0.43206 -0.01307 0.01343 -0.01465 -993.23774 300.43349 -440.00991 0.00769 0.00000 0.00000 0.00000 + C 2.22397 3.46800 -0.54077 0.04504 0.08140 0.01600 414.90523 -966.50722 -467.00207 -0.00194 0.00000 0.00000 0.00000 + C 3.68822 3.54022 -0.48249 -0.03126 -0.03663 0.00462 -1175.49275 588.32219 -1413.14078 -0.00271 0.00000 0.00000 0.00000 + C 6.98745 2.59541 10.47915 -0.02207 0.03387 -0.00684 261.09451 -457.79425 1097.33927 -0.00585 0.00000 0.00000 0.00000 + C 1.28488 2.63793 10.57609 0.00286 0.01885 0.01352 -490.34321 661.28546 -108.57469 -0.00113 0.00000 0.00000 0.00000 + C 7.68253 3.86223 10.59568 0.02001 -0.02314 -0.03201 643.16908 -453.77095 -134.91080 -0.01679 0.00000 0.00000 0.00000 + C 0.60366 3.91383 10.50249 -0.02060 -0.04401 0.03473 463.02470 520.16697 -219.06025 -0.00172 0.00000 0.00000 0.00000 +32 +time= 842.000 (fs) Energy= -186.52479 (Hartree) Temperature= 399.535 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.82851 -0.19084 -0.61057 -0.03077 0.03238 0.01648 -213.07454 -296.19477 -601.68857 0.00750 0.00000 0.00000 0.00000 + C 0.14419 -0.13697 -0.59783 -0.04515 -0.04394 0.00326 -594.03580 232.27369 908.28934 -0.00300 0.00000 0.00000 0.00000 + C 6.52970 1.04266 -0.64691 -0.02935 0.01953 0.00593 366.77202 -344.48866 718.08708 -0.00251 0.00000 0.00000 0.00000 + C -0.59031 1.06642 -0.72905 -0.00045 -0.01984 0.01699 -296.81390 -510.72177 263.78393 0.01406 0.00000 0.00000 0.00000 + C 2.71793 0.15013 10.65996 0.00840 0.00967 0.00061 387.68533 -482.50152 -225.65734 0.01699 0.00000 0.00000 0.00000 + C 5.57783 0.19961 10.48586 -0.00364 -0.00605 -0.01086 198.81539 749.79883 -256.41743 0.01369 0.00000 0.00000 0.00000 + C 3.41759 1.37187 10.58991 0.02271 0.02864 -0.00124 1196.10297 -922.33340 336.92361 -0.01336 0.00000 0.00000 0.00000 + C 4.86976 1.41926 10.39134 -0.03805 -0.00110 0.02054 742.52183 146.93405 181.98799 -0.01107 0.00000 0.00000 0.00000 + C 5.78653 2.27908 -0.50597 0.02827 0.00613 -0.00718 154.40940 -285.46208 318.14283 -0.01812 0.00000 0.00000 0.00000 + C 0.08399 2.26936 -0.67538 0.05533 0.02625 0.02157 5.53700 -483.56159 898.23458 0.00065 0.00000 0.00000 0.00000 + C 6.52413 3.54944 -0.51796 -0.00093 -0.06280 -0.00540 -543.38742 277.62899 433.90319 0.01191 0.00000 0.00000 0.00000 + C -0.57508 3.48355 -0.50526 -0.00644 0.05063 -0.02857 -77.56027 -540.29290 297.59802 -0.01265 0.00000 0.00000 0.00000 + C 2.70842 2.63488 10.70914 0.00500 -0.02636 -0.02602 -699.94058 594.26949 -479.71005 -0.00103 0.00000 0.00000 0.00000 + C 5.54816 2.66162 10.33141 0.03053 -0.01306 0.03146 122.02658 -198.65260 747.32994 0.00338 0.00000 0.00000 0.00000 + C 3.42145 3.84367 10.66704 0.03528 0.01245 -0.01190 -0.28102 -98.84159 -545.23166 -0.00836 0.00000 0.00000 0.00000 + C 4.90463 3.89579 10.51917 -0.06494 -0.01882 -0.00249 712.97868 103.13436 213.87070 -0.00740 0.00000 0.00000 0.00000 + C 1.50559 -0.16422 -0.49724 0.04484 -0.03444 -0.01276 -340.44830 216.21292 -74.08439 0.00649 0.00000 0.00000 0.00000 + C 4.37926 -0.17097 -0.50565 0.01247 0.01784 -0.00734 499.75501 869.61706 -537.94362 -0.00988 0.00000 0.00000 0.00000 + C 2.24691 1.01347 -0.47438 -0.00090 0.05345 -0.01235 459.78861 47.01860 -49.47224 -0.00205 0.00000 0.00000 0.00000 + C 3.65610 1.07872 -0.48688 0.01289 -0.03298 0.00624 -289.35862 455.81693 -283.48960 0.00268 0.00000 0.00000 0.00000 + C 6.98347 0.14575 10.48036 -0.01426 -0.00438 0.01012 -183.11715 -498.93251 803.22612 0.02380 0.00000 0.00000 0.00000 + C 1.30831 0.18860 10.65762 -0.00981 0.01844 -0.01029 -76.85692 73.85155 -921.96848 0.01154 0.00000 0.00000 0.00000 + C 7.63242 1.35848 10.52406 0.06935 0.02994 0.00064 -286.12970 84.32598 -505.51159 0.00906 0.00000 0.00000 0.00000 + C 0.57717 1.42446 10.62097 -0.01369 -0.01681 -0.00734 103.50850 427.41196 634.71890 -0.01912 0.00000 0.00000 0.00000 + C 1.56541 2.30751 -0.56565 -0.05368 -0.08398 -0.00338 -393.11474 10.82831 -653.53827 -0.00084 0.00000 0.00000 0.00000 + C 4.37627 2.28920 -0.43706 -0.00269 0.01516 -0.01521 -1047.25239 355.92503 -500.50190 0.00640 0.00000 0.00000 0.00000 + C 2.22998 3.46170 -0.54478 0.03091 0.09021 0.01434 601.12182 -630.00322 -400.79882 0.00154 0.00000 0.00000 0.00000 + C 3.67517 3.54458 -0.49643 -0.01431 -0.03351 0.00682 -1304.71739 436.86047 -1393.96011 -0.00217 0.00000 0.00000 0.00000 + C 6.98915 2.59223 10.48984 -0.02289 0.03656 -0.01001 169.83388 -317.78126 1069.13121 -0.00420 0.00000 0.00000 0.00000 + C 1.28010 2.64532 10.57557 0.00808 0.01339 0.01371 -478.52933 739.17153 -52.62418 0.00205 0.00000 0.00000 0.00000 + C 7.68979 3.85673 10.59301 0.01313 -0.01782 -0.02930 725.89904 -549.49166 -267.20553 -0.01857 0.00000 0.00000 0.00000 + C 0.60744 3.91722 10.50174 -0.02523 -0.04460 0.03262 377.86204 338.17978 -75.42362 0.00262 0.00000 0.00000 0.00000 +32 +time= 843.000 (fs) Energy= -186.52624 (Hartree) Temperature= 402.060 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.82511 -0.19246 -0.61591 -0.02816 0.03536 0.01798 -340.28513 -162.33047 -533.51512 0.00929 0.00000 0.00000 0.00000 + C 0.13638 -0.13647 -0.58861 -0.03513 -0.04915 0.00160 -780.72666 50.56979 921.79141 -0.00173 0.00000 0.00000 0.00000 + C 6.53215 1.04002 -0.63948 -0.03414 0.02041 0.00423 245.42472 -263.75648 742.63317 -0.00135 0.00000 0.00000 0.00000 + C -0.59330 1.06050 -0.72571 0.00227 -0.01311 0.01882 -298.67624 -592.78058 334.06401 0.01599 0.00000 0.00000 0.00000 + C 2.72216 0.14570 10.65773 0.00598 0.01473 -0.00021 422.42176 -442.55249 -223.09690 0.01815 0.00000 0.00000 0.00000 + C 5.57967 0.20685 10.48284 -0.00290 -0.01789 -0.00819 183.76388 724.74508 -301.29220 0.01557 0.00000 0.00000 0.00000 + C 3.43049 1.36383 10.59323 0.00952 0.03793 -0.00201 1289.99544 -803.96244 331.84411 -0.01752 0.00000 0.00000 0.00000 + C 4.87561 1.42069 10.39401 -0.04088 -0.00101 0.02039 585.19928 142.35079 266.95799 -0.00653 0.00000 0.00000 0.00000 + C 5.78924 2.27648 -0.50308 0.01831 0.00860 -0.00692 271.29351 -260.13229 288.50942 -0.02136 0.00000 0.00000 0.00000 + C 0.08633 2.26561 -0.66550 0.04962 0.02563 0.01842 234.31236 -375.05813 987.47626 -0.00003 0.00000 0.00000 0.00000 + C 6.51866 3.54962 -0.51384 0.00451 -0.06719 -0.00656 -547.22829 17.96973 411.61480 0.01255 0.00000 0.00000 0.00000 + C -0.57613 3.48024 -0.50346 -0.00920 0.05168 -0.02639 -104.19140 -330.97390 179.50939 -0.01385 0.00000 0.00000 0.00000 + C 2.70163 2.63973 10.70326 0.01484 -0.03460 -0.02487 -679.27593 485.24054 -587.25604 -0.00534 0.00000 0.00000 0.00000 + C 5.55064 2.65909 10.34019 0.03158 -0.00662 0.03098 248.23206 -252.69217 877.45788 0.00366 0.00000 0.00000 0.00000 + C 3.42291 3.84320 10.66109 0.03553 0.00950 -0.01098 145.58968 -47.38498 -594.38792 -0.00438 0.00000 0.00000 0.00000 + C 4.90908 3.89604 10.52121 -0.06609 -0.01720 -0.00329 444.47963 25.29709 203.61648 -0.01146 0.00000 0.00000 0.00000 + C 1.50404 -0.16348 -0.49851 0.04508 -0.03384 -0.01195 -155.03770 73.80168 -126.79795 0.00153 0.00000 0.00000 0.00000 + C 4.38477 -0.16153 -0.51133 0.00060 0.00764 -0.00755 551.30627 943.36787 -568.24075 -0.01402 0.00000 0.00000 0.00000 + C 2.25147 1.01615 -0.47538 -0.01235 0.04787 -0.01368 456.08543 267.99760 -100.49296 -0.00026 0.00000 0.00000 0.00000 + C 3.65374 1.08191 -0.48946 0.01791 -0.03216 0.00568 -236.05311 319.44703 -257.64653 0.00792 0.00000 0.00000 0.00000 + C 6.98105 0.14058 10.48881 -0.00575 0.00060 0.00686 -242.09037 -517.06025 845.12567 0.02062 0.00000 0.00000 0.00000 + C 1.30714 0.19010 10.64797 -0.00422 0.02140 -0.00715 -117.43605 150.08162 -964.47428 0.00863 0.00000 0.00000 0.00000 + C 7.63243 1.36056 10.51904 0.06938 0.02159 0.00473 0.59530 208.09610 -502.83684 0.00923 0.00000 0.00000 0.00000 + C 0.57764 1.42803 10.62702 -0.01519 -0.01777 -0.01094 46.90678 357.88481 604.40431 -0.02087 0.00000 0.00000 0.00000 + C 1.55926 2.30414 -0.57233 -0.04355 -0.07845 -0.00012 -615.07931 -336.39288 -667.45215 -0.00230 0.00000 0.00000 0.00000 + C 4.36569 2.29339 -0.44270 0.00763 0.01522 -0.01549 -1058.38784 418.59427 -563.35869 0.00429 0.00000 0.00000 0.00000 + C 2.23727 3.45913 -0.54820 0.01177 0.09002 0.01236 728.91428 -257.05769 -341.48125 0.00436 0.00000 0.00000 0.00000 + C 3.66153 3.54757 -0.51008 0.00479 -0.02837 0.00897 -1363.86919 298.28784 -1365.72644 -0.00102 0.00000 0.00000 0.00000 + C 6.98990 2.59057 10.50012 -0.02157 0.03712 -0.01282 75.18371 -166.64540 1027.79590 -0.00226 0.00000 0.00000 0.00000 + C 1.27565 2.65327 10.57561 0.01320 0.00616 0.01385 -445.11421 794.49795 4.08806 0.00480 0.00000 0.00000 0.00000 + C 7.69759 3.85050 10.58912 0.00456 -0.01135 -0.02605 780.19440 -623.18990 -388.30505 -0.01940 0.00000 0.00000 0.00000 + C 0.61017 3.91875 10.50234 -0.02805 -0.04255 0.03012 273.55292 153.74029 59.47222 0.00709 0.00000 0.00000 0.00000 +32 +time= 844.000 (fs) Energy= -186.52925 (Hartree) Temperature= 417.505 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.82054 -0.19262 -0.62050 -0.02335 0.03491 0.01935 -456.68812 -16.17176 -459.14399 0.01018 0.00000 0.00000 0.00000 + C 0.12712 -0.13799 -0.57932 -0.02257 -0.05224 -0.00019 -925.96860 -152.67079 928.43658 -0.00036 0.00000 0.00000 0.00000 + C 6.53319 1.03823 -0.63188 -0.03699 0.02029 0.00250 104.29287 -179.40280 760.15201 0.00018 0.00000 0.00000 0.00000 + C -0.59619 1.05403 -0.72159 0.00483 -0.00500 0.02064 -289.26913 -647.01004 411.88119 0.01703 0.00000 0.00000 0.00000 + C 2.72663 0.14189 10.65549 0.00356 0.01967 -0.00116 447.14601 -381.68975 -223.93065 0.01840 0.00000 0.00000 0.00000 + C 5.58139 0.21336 10.47949 -0.00314 -0.02919 -0.00539 171.78882 650.77465 -335.14601 0.01685 0.00000 0.00000 0.00000 + C 3.44378 1.35736 10.59646 -0.00421 0.04440 -0.00282 1329.37001 -647.17010 323.57203 -0.02032 0.00000 0.00000 0.00000 + C 4.87977 1.42207 10.39752 -0.04071 -0.00082 0.01994 416.18960 138.13729 351.27396 -0.00209 0.00000 0.00000 0.00000 + C 5.79271 2.27423 -0.50048 0.00778 0.01078 -0.00672 347.01617 -224.61000 259.92142 -0.02334 0.00000 0.00000 0.00000 + C 0.09073 2.26292 -0.65487 0.04069 0.02314 0.01496 439.48409 -269.11760 1063.64713 -0.00062 0.00000 0.00000 0.00000 + C 6.51338 3.54703 -0.50999 0.00851 -0.06637 -0.00793 -528.58760 -259.86293 384.52662 0.01229 0.00000 0.00000 0.00000 + C -0.57755 3.47907 -0.50276 -0.01125 0.04961 -0.02386 -142.23020 -117.32570 70.40859 -0.01426 0.00000 0.00000 0.00000 + C 2.69545 2.64316 10.69636 0.02409 -0.03935 -0.02325 -617.89986 342.14855 -690.04392 -0.00951 0.00000 0.00000 0.00000 + C 5.55443 2.65629 10.35024 0.02991 -0.00006 0.03019 378.81758 -280.09816 1005.55426 0.00370 0.00000 0.00000 0.00000 + C 3.42583 3.84312 10.65469 0.03331 0.00575 -0.00995 292.50168 -8.13927 -639.77428 -0.00034 0.00000 0.00000 0.00000 + C 4.91079 3.89558 10.52311 -0.06387 -0.01521 -0.00425 171.24934 -45.83031 190.04008 -0.01488 0.00000 0.00000 0.00000 + C 1.50435 -0.16414 -0.50027 0.04257 -0.03109 -0.01097 31.37730 -66.13522 -176.17307 -0.00347 0.00000 0.00000 0.00000 + C 4.39031 -0.15178 -0.51732 -0.01132 -0.00263 -0.00752 553.80259 974.92925 -599.42962 -0.01696 0.00000 0.00000 0.00000 + C 2.25553 1.02081 -0.47695 -0.02327 0.03923 -0.01478 405.04637 465.91206 -157.03858 0.00201 0.00000 0.00000 0.00000 + C 3.65212 1.08377 -0.49180 0.02232 -0.02885 0.00495 -162.00974 186.46400 -234.14254 0.01265 0.00000 0.00000 0.00000 + C 6.97839 0.13543 10.49755 0.00387 0.00644 0.00336 -265.84851 -514.60451 873.50075 0.01671 0.00000 0.00000 0.00000 + C 1.30579 0.19249 10.63803 0.00101 0.02196 -0.00403 -134.85777 238.55345 -994.01840 0.00500 0.00000 0.00000 0.00000 + C 7.63530 1.36353 10.51420 0.06534 0.01284 0.00862 287.47486 297.31700 -483.25016 0.00882 0.00000 0.00000 0.00000 + C 0.57748 1.43088 10.63261 -0.01499 -0.01740 -0.01437 -15.89510 284.40950 559.21390 -0.02138 0.00000 0.00000 0.00000 + C 1.55131 2.29753 -0.57901 -0.02916 -0.06532 0.00324 -795.11442 -660.76154 -667.94078 -0.00398 0.00000 0.00000 0.00000 + C 4.35542 2.29821 -0.44897 0.01729 0.01348 -0.01548 -1026.82256 481.50092 -627.38627 0.00154 0.00000 0.00000 0.00000 + C 2.24505 3.46029 -0.55110 -0.01100 0.08229 0.01018 777.58543 115.11270 -290.36914 0.00638 0.00000 0.00000 0.00000 + C 3.64809 3.54938 -0.52337 0.02489 -0.02203 0.01098 -1344.04713 180.96997 -1328.60538 0.00072 0.00000 0.00000 0.00000 + C 6.98976 2.59044 10.50987 -0.01806 0.03538 -0.01529 -14.00055 -13.19781 974.81594 -0.00020 0.00000 0.00000 0.00000 + C 1.27174 2.66147 10.57622 0.01800 -0.00253 0.01388 -390.52385 819.92537 61.38677 0.00703 0.00000 0.00000 0.00000 + C 7.70558 3.84380 10.58416 -0.00526 -0.00414 -0.02233 799.04641 -670.12909 -495.96682 -0.01922 0.00000 0.00000 0.00000 + C 0.61175 3.91853 10.50418 -0.02875 -0.03771 0.02737 157.57398 -22.22731 184.02837 0.01142 0.00000 0.00000 0.00000 +32 +time= 845.000 (fs) Energy= -186.53269 (Hartree) Temperature= 439.635 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.81501 -0.19134 -0.62429 -0.01657 0.03116 0.02062 -553.24871 128.13180 -379.10641 0.01010 0.00000 0.00000 0.00000 + C 0.11693 -0.14168 -0.57005 -0.00871 -0.05268 -0.00213 -1019.30580 -368.67238 927.68441 0.00110 0.00000 0.00000 0.00000 + C 6.53271 1.03727 -0.62418 -0.03768 0.01928 0.00082 -48.63303 -95.54022 770.51425 0.00193 0.00000 0.00000 0.00000 + C -0.59888 1.04735 -0.71661 0.00692 0.00353 0.02253 -269.29948 -667.72518 497.24292 0.01701 0.00000 0.00000 0.00000 + C 2.73125 0.13888 10.65320 0.00126 0.02410 -0.00218 461.86800 -300.38444 -228.72799 0.01775 0.00000 0.00000 0.00000 + C 5.58298 0.21866 10.47592 -0.00425 -0.03898 -0.00255 158.77738 530.06701 -357.40508 0.01737 0.00000 0.00000 0.00000 + C 3.45690 1.35273 10.59958 -0.01816 0.04830 -0.00362 1311.94950 -463.62503 311.94628 -0.02167 0.00000 0.00000 0.00000 + C 4.88225 1.42341 10.40186 -0.03747 -0.00065 0.01923 247.85092 134.71665 433.74118 0.00202 0.00000 0.00000 0.00000 + C 5.79650 2.27243 -0.49816 -0.00275 0.01245 -0.00665 379.17893 -180.06057 232.15273 -0.02395 0.00000 0.00000 0.00000 + C 0.09681 2.26118 -0.64361 0.02872 0.01931 0.01127 607.72303 -173.48621 1125.49924 -0.00113 0.00000 0.00000 0.00000 + C 6.50844 3.54168 -0.50648 0.01100 -0.06028 -0.00949 -493.40250 -534.31038 351.73844 0.01121 0.00000 0.00000 0.00000 + C -0.57944 3.47995 -0.50304 -0.01249 0.04438 -0.02107 -188.75724 87.76375 -28.24405 -0.01399 0.00000 0.00000 0.00000 + C 2.69027 2.64495 10.68850 0.03243 -0.04092 -0.02124 -518.30327 179.40835 -786.13683 -0.01344 0.00000 0.00000 0.00000 + C 5.55945 2.65348 10.36154 0.02556 0.00605 0.02906 502.47609 -280.35335 1130.40641 0.00354 0.00000 0.00000 0.00000 + C 3.43013 3.84327 10.64789 0.02865 0.00172 -0.00883 430.20027 15.61684 -680.91406 0.00357 0.00000 0.00000 0.00000 + C 4.90986 3.89450 10.52483 -0.05848 -0.01309 -0.00530 -92.82159 -108.73168 172.46428 -0.01743 0.00000 0.00000 0.00000 + C 1.50643 -0.16609 -0.50249 0.03760 -0.02669 -0.00984 207.35900 -194.69474 -221.52473 -0.00823 0.00000 0.00000 0.00000 + C 4.39538 -0.14214 -0.52363 -0.02246 -0.01234 -0.00726 506.98577 964.01986 -630.52100 -0.01843 0.00000 0.00000 0.00000 + C 2.25861 1.02709 -0.47913 -0.03230 0.02808 -0.01557 308.82692 628.06741 -218.15121 0.00435 0.00000 0.00000 0.00000 + C 3.65143 1.08445 -0.49394 0.02524 -0.02331 0.00408 -69.72574 67.14708 -213.66625 0.01643 0.00000 0.00000 0.00000 + C 6.97590 0.13055 10.50642 0.01359 0.01248 -0.00033 -249.86908 -487.98501 887.41207 0.01239 0.00000 0.00000 0.00000 + C 1.30448 0.19578 10.62793 0.00554 0.01998 -0.00099 -130.68706 329.30512 -1010.65949 0.00080 0.00000 0.00000 0.00000 + C 7.64088 1.36704 10.50973 0.05753 0.00463 0.01228 557.60061 350.36205 -447.57992 0.00790 0.00000 0.00000 0.00000 + C 0.57670 1.43300 10.63761 -0.01304 -0.01585 -0.01750 -77.87161 212.45213 499.79921 -0.02061 0.00000 0.00000 0.00000 + C 1.54216 2.28822 -0.58555 -0.01213 -0.04704 0.00663 -915.66772 -930.87148 -654.52337 -0.00529 0.00000 0.00000 0.00000 + C 4.34587 2.30358 -0.45588 0.02582 0.01007 -0.01516 -955.33754 537.21895 -691.37036 -0.00160 0.00000 0.00000 0.00000 + C 2.25237 3.46484 -0.55358 -0.03481 0.06942 0.00792 732.07870 455.30203 -248.25458 0.00767 0.00000 0.00000 0.00000 + C 3.63568 3.55028 -0.53620 0.04451 -0.01524 0.01271 -1241.12897 89.84012 -1283.19070 0.00281 0.00000 0.00000 0.00000 + C 6.98887 2.59177 10.51898 -0.01252 0.03141 -0.01737 -88.67108 133.06328 911.61692 0.00179 0.00000 0.00000 0.00000 + C 1.26858 2.66956 10.57741 0.02238 -0.01220 0.01386 -316.11820 809.42203 118.80328 0.00869 0.00000 0.00000 0.00000 + C 7.71335 3.83693 10.57828 -0.01568 0.00338 -0.01823 777.29057 -687.29198 -588.26903 -0.01800 0.00000 0.00000 0.00000 + C 0.61213 3.91675 10.50715 -0.02725 -0.03036 0.02439 38.68292 -178.17181 297.22344 0.01533 0.00000 0.00000 0.00000 +32 +time= 846.000 (fs) Energy= -186.53551 (Hartree) Temperature= 460.961 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80879 -0.18877 -0.62723 -0.00842 0.02464 0.02178 -621.76278 256.94617 -293.85357 0.00906 0.00000 0.00000 0.00000 + C 0.10637 -0.14754 -0.56086 0.00525 -0.04993 -0.00431 -1055.33133 -586.48888 918.88167 0.00261 0.00000 0.00000 0.00000 + C 6.53066 1.03711 -0.61644 -0.03610 0.01740 -0.00078 -204.41804 -15.85707 773.87734 0.00373 0.00000 0.00000 0.00000 + C -0.60129 1.04082 -0.71071 0.00834 0.01158 0.02438 -240.70199 -653.13014 590.40111 0.01581 0.00000 0.00000 0.00000 + C 2.73592 0.13688 10.65082 -0.00081 0.02765 -0.00318 467.08863 -200.73663 -237.75462 0.01621 0.00000 0.00000 0.00000 + C 5.58439 0.22235 10.47224 -0.00596 -0.04644 0.00023 141.19446 368.90291 -367.97431 0.01700 0.00000 0.00000 0.00000 + C 3.46927 1.35009 10.60255 -0.03183 0.04990 -0.00441 1236.85073 -263.94133 296.95932 -0.02158 0.00000 0.00000 0.00000 + C 4.88318 1.42473 10.40699 -0.03123 -0.00064 0.01827 92.94024 132.01577 513.23170 0.00560 0.00000 0.00000 0.00000 + C 5.80018 2.27114 -0.49612 -0.01274 0.01337 -0.00673 367.80153 -128.59889 204.64854 -0.02319 0.00000 0.00000 0.00000 + C 0.10407 2.26025 -0.63189 0.01424 0.01473 0.00750 726.48322 -93.66773 1172.07899 -0.00156 0.00000 0.00000 0.00000 + C 6.50396 3.53385 -0.50335 0.01217 -0.04943 -0.01124 -447.93601 -783.55391 312.49679 0.00945 0.00000 0.00000 0.00000 + C -0.58184 3.48266 -0.50419 -0.01290 0.03599 -0.01801 -240.38348 271.22952 -115.36276 -0.01310 0.00000 0.00000 0.00000 + C 2.68643 2.64505 10.67976 0.03950 -0.03975 -0.01890 -384.20883 10.19976 -873.98126 -0.01703 0.00000 0.00000 0.00000 + C 5.56554 2.65093 10.37405 0.01876 0.01114 0.02749 608.13917 -255.36117 1250.54926 0.00324 0.00000 0.00000 0.00000 + C 3.43562 3.84350 10.64071 0.02172 -0.00213 -0.00766 548.64983 22.72369 -717.44178 0.00722 0.00000 0.00000 0.00000 + C 4.90652 3.89287 10.52634 -0.05018 -0.01101 -0.00637 -334.59375 -162.85424 150.55097 -0.01889 0.00000 0.00000 0.00000 + C 1.51006 -0.16914 -0.50511 0.03052 -0.02102 -0.00854 362.80872 -305.06432 -262.23397 -0.01245 0.00000 0.00000 0.00000 + C 4.39952 -0.13301 -0.53023 -0.03204 -0.02116 -0.00679 414.14337 912.97658 -660.54951 -0.01835 0.00000 0.00000 0.00000 + C 2.26037 1.03453 -0.48196 -0.03822 0.01520 -0.01599 175.27902 744.13489 -282.53605 0.00635 0.00000 0.00000 0.00000 + C 3.65177 1.08415 -0.49591 0.02588 -0.01597 0.00301 34.62141 -29.24115 -196.82544 0.01891 0.00000 0.00000 0.00000 + C 6.97396 0.12619 10.51528 0.02247 0.01817 -0.00420 -193.65975 -436.38674 886.03346 0.00789 0.00000 0.00000 0.00000 + C 1.30341 0.19990 10.61778 0.00913 0.01568 0.00196 -107.78886 411.90726 -1014.77806 -0.00373 0.00000 0.00000 0.00000 + C 7.64883 1.37073 10.50576 0.04651 -0.00232 0.01568 795.45269 369.48657 -396.80174 0.00658 0.00000 0.00000 0.00000 + C 0.57539 1.43447 10.64188 -0.00935 -0.01340 -0.02024 -131.76842 146.90204 427.42433 -0.01858 0.00000 0.00000 0.00000 + C 1.53250 2.27697 -0.59182 0.00557 -0.02605 0.00981 -965.82874 -1125.36682 -627.14025 -0.00570 0.00000 0.00000 0.00000 + C 4.33738 2.30937 -0.46342 0.03303 0.00534 -0.01445 -848.59985 578.85292 -754.06763 -0.00478 0.00000 0.00000 0.00000 + C 2.25825 3.47226 -0.55574 -0.05623 0.05381 0.00574 588.17441 742.30851 -215.50106 0.00835 0.00000 0.00000 0.00000 + C 3.62511 3.55054 -0.54851 0.06159 -0.00846 0.01403 -1057.09520 26.81741 -1230.64019 0.00487 0.00000 0.00000 0.00000 + C 6.98747 2.59439 10.52738 -0.00536 0.02546 -0.01907 -140.44648 262.91688 839.79974 0.00356 0.00000 0.00000 0.00000 + C 1.26635 2.67715 10.57917 0.02626 -0.02219 0.01370 -223.57197 758.97104 176.10993 0.00977 0.00000 0.00000 0.00000 + C 7.72048 3.83019 10.57165 -0.02590 0.01087 -0.01386 712.46835 -673.34115 -663.65401 -0.01581 0.00000 0.00000 0.00000 + C 0.61139 3.91371 10.51113 -0.02366 -0.02103 0.02118 -74.00032 -303.70175 398.05305 0.01857 0.00000 0.00000 0.00000 +32 +time= 847.000 (fs) Energy= -186.53710 (Hartree) Temperature= 475.773 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.80223 -0.18518 -0.62927 0.00028 0.01624 0.02274 -656.56882 358.83452 -203.80184 0.00722 0.00000 0.00000 0.00000 + C 0.09604 -0.15547 -0.55185 0.01831 -0.04358 -0.00672 -1033.63047 -792.91359 901.05393 0.00408 0.00000 0.00000 0.00000 + C 6.52713 1.03767 -0.60873 -0.03241 0.01481 -0.00227 -353.67014 56.07824 770.66118 0.00538 0.00000 0.00000 0.00000 + C -0.60335 1.03476 -0.70380 0.00899 0.01837 0.02617 -206.23698 -605.24369 691.17674 0.01338 0.00000 0.00000 0.00000 + C 2.74056 0.13601 10.64831 -0.00263 0.02995 -0.00421 463.72933 -86.42515 -250.90340 0.01386 0.00000 0.00000 0.00000 + C 5.58555 0.22412 10.46857 -0.00798 -0.05098 0.00294 116.54240 176.87899 -367.03114 0.01572 0.00000 0.00000 0.00000 + C 3.48032 1.34951 10.60534 -0.04459 0.04952 -0.00515 1105.24513 -57.61891 278.74029 -0.02013 0.00000 0.00000 0.00000 + C 4.88282 1.42603 10.41288 -0.02242 -0.00098 0.01717 -36.19405 129.34878 588.75576 0.00850 0.00000 0.00000 0.00000 + C 5.80333 2.27041 -0.49435 -0.02191 0.01340 -0.00694 315.11293 -73.31061 176.82045 -0.02115 0.00000 0.00000 0.00000 + C 0.11192 2.25992 -0.61986 -0.00196 0.00995 0.00377 785.35442 -32.76203 1203.09430 -0.00193 0.00000 0.00000 0.00000 + C 6.49999 3.52397 -0.50069 0.01236 -0.03477 -0.01297 -397.60737 -987.92259 266.01134 0.00725 0.00000 0.00000 0.00000 + C -0.58478 3.48686 -0.50609 -0.01263 0.02472 -0.01474 -293.70878 420.02072 -189.84994 -0.01165 0.00000 0.00000 0.00000 + C 2.68422 2.64351 10.67024 0.04496 -0.03639 -0.01627 -220.87775 -154.13594 -952.11761 -0.02014 0.00000 0.00000 0.00000 + C 5.57239 2.64884 10.38769 0.00990 0.01487 0.02544 685.71687 -209.31244 1364.20507 0.00284 0.00000 0.00000 0.00000 + C 3.44200 3.84364 10.63322 0.01281 -0.00534 -0.00647 638.46347 13.90978 -749.11517 0.01044 0.00000 0.00000 0.00000 + C 4.90110 3.89078 10.52758 -0.03923 -0.00901 -0.00735 -542.07427 -208.36853 124.22501 -0.01910 0.00000 0.00000 0.00000 + C 1.51495 -0.17306 -0.50809 0.02171 -0.01439 -0.00707 488.99926 -391.97646 -297.56406 -0.01576 0.00000 0.00000 0.00000 + C 4.40234 -0.12476 -0.53712 -0.03948 -0.02896 -0.00614 281.66227 825.47635 -688.64167 -0.01676 0.00000 0.00000 0.00000 + C 2.26054 1.04260 -0.48545 -0.04003 0.00123 -0.01600 17.26231 806.98137 -348.63679 0.00768 0.00000 0.00000 0.00000 + C 3.65319 1.08320 -0.49775 0.02368 -0.00743 0.00176 141.61972 -95.26599 -184.39969 0.01995 0.00000 0.00000 0.00000 + C 6.97295 0.12257 10.52397 0.02964 0.02302 -0.00813 -100.74187 -361.27477 868.65001 0.00334 0.00000 0.00000 0.00000 + C 1.30271 0.20467 10.60771 0.01181 0.00955 0.00479 -70.05067 476.74079 -1006.69705 -0.00832 0.00000 0.00000 0.00000 + C 7.65871 1.37433 10.50244 0.03287 -0.00763 0.01870 987.74087 359.90459 -331.98983 0.00502 0.00000 0.00000 0.00000 + C 0.57368 1.43539 10.64532 -0.00398 -0.01033 -0.02244 -170.42949 91.50181 343.75161 -0.01539 0.00000 0.00000 0.00000 + C 1.52307 2.26464 -0.59769 0.02209 -0.00433 0.01266 -942.78015 -1233.06678 -586.57057 -0.00487 0.00000 0.00000 0.00000 + C 4.33026 2.31538 -0.47156 0.03880 -0.00027 -0.01344 -712.05359 600.94352 -813.82943 -0.00761 0.00000 0.00000 0.00000 + C 2.26181 3.48191 -0.55766 -0.07183 0.03715 0.00368 355.68782 964.79895 -191.75751 0.00842 0.00000 0.00000 0.00000 + C 3.61708 3.55046 -0.56023 0.07395 -0.00210 0.01491 -802.43059 -8.15907 -1172.65346 0.00636 0.00000 0.00000 0.00000 + C 6.98584 2.59808 10.53499 0.00291 0.01804 -0.02038 -162.62123 368.17139 760.96883 0.00497 0.00000 0.00000 0.00000 + C 1.26520 2.68382 10.58150 0.02945 -0.03166 0.01335 -114.99409 667.21024 232.76390 0.01023 0.00000 0.00000 0.00000 + C 7.72653 3.82391 10.56444 -0.03515 0.01806 -0.00933 605.36463 -628.40129 -720.95708 -0.01276 0.00000 0.00000 0.00000 + C 0.60967 3.90981 10.51598 -0.01829 -0.01072 0.01790 -171.83114 -390.64219 485.63782 0.02093 0.00000 0.00000 0.00000 +32 +time= 848.000 (fs) Energy= -186.53731 (Hartree) Temperature= 481.612 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.79567 -0.18092 -0.63037 0.00860 0.00692 0.02347 -655.40995 425.98111 -109.78421 0.00478 0.00000 0.00000 0.00000 + C 0.08646 -0.16520 -0.54311 0.02972 -0.03355 -0.00930 -957.94115 -973.11329 873.28034 0.00536 0.00000 0.00000 0.00000 + C 6.52225 1.03885 -0.60112 -0.02688 0.01161 -0.00355 -487.66597 117.33082 761.29217 0.00678 0.00000 0.00000 0.00000 + C -0.60504 1.02947 -0.69581 0.00885 0.02329 0.02782 -169.07710 -529.30724 799.36581 0.00984 0.00000 0.00000 0.00000 + C 2.74509 0.13638 10.64563 -0.00427 0.03077 -0.00522 452.86135 37.40291 -268.30002 0.01078 0.00000 0.00000 0.00000 + C 5.58639 0.22378 10.46502 -0.00990 -0.05232 0.00551 83.54527 -33.90035 -354.87498 0.01355 0.00000 0.00000 0.00000 + C 3.48953 1.35098 10.60791 -0.05563 0.04744 -0.00590 920.89189 147.12184 257.44438 -0.01753 0.00000 0.00000 0.00000 + C 4.88153 1.42728 10.41948 -0.01187 -0.00174 0.01602 -128.87883 125.29771 659.76773 0.01060 0.00000 0.00000 0.00000 + C 5.80558 2.27023 -0.49287 -0.02991 0.01239 -0.00727 224.51756 -17.91018 148.12665 -0.01800 0.00000 0.00000 0.00000 + C 0.11970 2.26000 -0.60767 -0.01868 0.00535 0.00025 777.23551 8.37173 1218.68561 -0.00224 0.00000 0.00000 0.00000 + C 6.49652 3.51265 -0.49857 0.01198 -0.01752 -0.01461 -346.48848 -1131.69767 212.38480 0.00486 0.00000 0.00000 0.00000 + C -0.58824 3.49208 -0.50860 -0.01187 0.01109 -0.01134 -345.94614 522.23940 -250.78900 -0.00966 0.00000 0.00000 0.00000 + C 2.68387 2.64047 10.66005 0.04846 -0.03138 -0.01340 -34.97774 -304.57868 -1019.36271 -0.02258 0.00000 0.00000 0.00000 + C 5.57966 2.64736 10.40239 -0.00031 0.01694 0.02289 726.67120 -147.83682 1469.41129 0.00240 0.00000 0.00000 0.00000 + C 3.44892 3.84356 10.62546 0.00220 -0.00751 -0.00528 691.40856 -8.18558 -775.87598 0.01314 0.00000 0.00000 0.00000 + C 4.89405 3.88833 10.52852 -0.02609 -0.00720 -0.00813 -704.27945 -245.61622 93.85825 -0.01802 0.00000 0.00000 0.00000 + C 1.52073 -0.17758 -0.51135 0.01140 -0.00691 -0.00543 578.76423 -451.47236 -326.77157 -0.01776 0.00000 0.00000 0.00000 + C 4.40352 -0.11770 -0.54426 -0.04424 -0.03566 -0.00537 118.45197 705.72591 -714.02889 -0.01388 0.00000 0.00000 0.00000 + C 2.25906 1.05072 -0.48959 -0.03738 -0.01298 -0.01558 -148.25764 812.06727 -414.78447 0.00815 0.00000 0.00000 0.00000 + C 3.65558 1.08194 -0.49952 0.01858 0.00159 0.00036 239.54701 -125.98757 -177.13675 0.01957 0.00000 0.00000 0.00000 + C 6.97317 0.11991 10.53232 0.03445 0.02678 -0.01206 21.80812 -266.07699 835.05090 -0.00107 0.00000 0.00000 0.00000 + C 1.30249 0.20983 10.59784 0.01360 0.00216 0.00752 -21.23514 516.21627 -986.88309 -0.01269 0.00000 0.00000 0.00000 + C 7.66995 1.37761 10.49989 0.01741 -0.01121 0.02127 1123.65634 328.36814 -254.68819 0.00338 0.00000 0.00000 0.00000 + C 0.57181 1.43588 10.64783 0.00292 -0.00699 -0.02405 -186.87496 48.80023 250.96734 -0.01117 0.00000 0.00000 0.00000 + C 1.51456 2.25213 -0.60303 0.03590 0.01678 0.01496 -851.44028 -1250.96869 -534.21674 -0.00283 0.00000 0.00000 0.00000 + C 4.32475 2.32137 -0.48026 0.04311 -0.00628 -0.01205 -551.64225 599.81559 -869.38878 -0.00973 0.00000 0.00000 0.00000 + C 2.26239 3.49309 -0.55942 -0.07893 0.02025 0.00168 58.69265 1118.39417 -176.55157 0.00790 0.00000 0.00000 0.00000 + C 3.61212 3.55029 -0.57134 0.07967 0.00363 0.01536 -496.68163 -16.83318 -1111.00775 0.00685 0.00000 0.00000 0.00000 + C 6.98434 2.60250 10.54176 0.01146 0.00981 -0.02131 -150.59736 442.74605 676.73109 0.00596 0.00000 0.00000 0.00000 + C 1.26526 2.68918 10.58438 0.03176 -0.03975 0.01273 6.75680 536.30121 287.96174 0.01005 0.00000 0.00000 0.00000 + C 7.73113 3.81837 10.55684 -0.04255 0.02470 -0.00477 460.02676 -553.71845 -759.52448 -0.00905 0.00000 0.00000 0.00000 + C 0.60720 3.90546 10.52158 -0.01157 -0.00056 0.01450 -247.44115 -434.97711 559.64109 0.02225 0.00000 0.00000 0.00000 +32 +time= 849.000 (fs) Energy= -186.53640 (Hartree) Temperature= 479.020 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.78947 -0.17638 -0.63049 0.01569 -0.00238 0.02382 -619.85508 454.61404 -12.72954 0.00195 0.00000 0.00000 0.00000 + C 0.07811 -0.17632 -0.53477 0.03904 -0.02020 -0.01190 -835.05465 -1111.82634 834.84421 0.00625 0.00000 0.00000 0.00000 + C 6.51626 1.04050 -0.59365 -0.01997 0.00800 -0.00460 -598.80033 165.32265 746.65838 0.00784 0.00000 0.00000 0.00000 + C -0.60637 1.02514 -0.68666 0.00813 0.02610 0.02923 -132.46739 -433.00802 914.44101 0.00547 0.00000 0.00000 0.00000 + C 2.74944 0.13803 10.64273 -0.00585 0.03002 -0.00621 435.21321 164.64983 -289.85386 0.00713 0.00000 0.00000 0.00000 + C 5.58681 0.22128 10.46170 -0.01138 -0.05045 0.00799 42.59894 -250.20533 -332.04811 0.01059 0.00000 0.00000 0.00000 + C 3.49644 1.35441 10.61024 -0.06410 0.04386 -0.00675 690.90059 343.28578 233.10534 -0.01402 0.00000 0.00000 0.00000 + C 4.87975 1.42846 10.42674 -0.00064 -0.00299 0.01490 -177.94591 118.11807 726.02045 0.01179 0.00000 0.00000 0.00000 + C 5.80659 2.27056 -0.49169 -0.03641 0.01041 -0.00773 100.86559 33.31614 118.09323 -0.01399 0.00000 0.00000 0.00000 + C 0.12670 2.26031 -0.59548 -0.03438 0.00117 -0.00298 700.01256 30.50749 1219.74970 -0.00255 0.00000 0.00000 0.00000 + C 6.49355 3.50061 -0.49705 0.01127 0.00101 -0.01595 -296.96760 -1204.10987 152.02071 0.00250 0.00000 0.00000 0.00000 + C -0.59219 3.49776 -0.51157 -0.01088 -0.00406 -0.00787 -395.03652 568.11994 -297.62479 -0.00716 0.00000 0.00000 0.00000 + C 2.68552 2.63612 10.64930 0.04971 -0.02508 -0.01030 165.40195 -434.31086 -1074.74963 -0.02416 0.00000 0.00000 0.00000 + C 5.58691 2.64658 10.41803 -0.01102 0.01728 0.01991 725.37629 -77.77600 1564.07942 0.00195 0.00000 0.00000 0.00000 + C 3.45592 3.84316 10.61748 -0.00950 -0.00844 -0.00414 700.51553 -39.22408 -797.67885 0.01517 0.00000 0.00000 0.00000 + C 4.88593 3.88557 10.52912 -0.01138 -0.00557 -0.00867 -812.15970 -275.36807 60.27044 -0.01566 0.00000 0.00000 0.00000 + C 1.52699 -0.18238 -0.51485 -0.00010 0.00138 -0.00368 625.91696 -480.04725 -349.17173 -0.01817 0.00000 0.00000 0.00000 + C 4.40288 -0.11212 -0.55162 -0.04598 -0.04116 -0.00453 -64.47042 558.29744 -736.18423 -0.01002 0.00000 0.00000 0.00000 + C 2.25603 1.05831 -0.49439 -0.03062 -0.02657 -0.01476 -302.80902 758.41174 -479.16235 0.00778 0.00000 0.00000 0.00000 + C 3.65875 1.08075 -0.50128 0.01092 0.01031 -0.00119 316.37699 -119.40167 -175.60362 0.01795 0.00000 0.00000 0.00000 + C 6.97481 0.11836 10.54017 0.03639 0.02927 -0.01581 164.24740 -155.36166 785.23744 -0.00518 0.00000 0.00000 0.00000 + C 1.30284 0.21508 10.58829 0.01468 -0.00572 0.01020 34.99506 525.13854 -955.75329 -0.01658 0.00000 0.00000 0.00000 + C 7.68190 1.38043 10.49823 0.00110 -0.01321 0.02329 1195.65308 282.01575 -166.69927 0.00182 0.00000 0.00000 0.00000 + C 0.57007 1.43607 10.64934 0.01103 -0.00375 -0.02500 -174.79793 19.89419 151.57654 -0.00617 0.00000 0.00000 0.00000 + C 1.50753 2.24032 -0.60776 0.04573 0.03638 0.01665 -703.02699 -1181.56976 -472.34950 0.00009 0.00000 0.00000 0.00000 + C 4.32101 2.32711 -0.48945 0.04588 -0.01216 -0.01038 -373.38755 573.84315 -919.16111 -0.01090 0.00000 0.00000 0.00000 + C 2.25972 3.50511 -0.56112 -0.07617 0.00323 -0.00021 -267.66443 1202.10954 -169.55702 0.00690 0.00000 0.00000 0.00000 + C 3.61044 3.55028 -0.58182 0.07782 0.00856 0.01556 -167.29262 -1.81323 -1047.46861 0.00606 0.00000 0.00000 0.00000 + C 6.98331 2.60734 10.54765 0.01946 0.00134 -0.02188 -103.23166 483.29438 588.63799 0.00654 0.00000 0.00000 0.00000 + C 1.26664 2.69290 10.58778 0.03296 -0.04562 0.01182 138.06868 371.94828 340.64857 0.00924 0.00000 0.00000 0.00000 + C 7.73397 3.81386 10.54905 -0.04727 0.03062 -0.00032 284.12161 -451.57576 -779.22683 -0.00490 0.00000 0.00000 0.00000 + C 0.60425 3.90108 10.52778 -0.00413 0.00840 0.01112 -295.29661 -437.28908 619.63893 0.02244 0.00000 0.00000 0.00000 +32 +time= 850.000 (fs) Energy= -186.53487 (Hartree) Temperature= 470.546 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.78392 -0.17193 -0.62964 0.02088 -0.01092 0.02379 -554.97326 444.78757 85.79333 -0.00102 0.00000 0.00000 0.00000 + C 0.07137 -0.18828 -0.52691 0.04599 -0.00436 -0.01435 -673.65571 -1195.35110 785.67769 0.00659 0.00000 0.00000 0.00000 + C 6.50945 1.04248 -0.58638 -0.01227 0.00417 -0.00537 -681.37037 198.39092 727.69126 0.00852 0.00000 0.00000 0.00000 + C -0.60736 1.02189 -0.67631 0.00684 0.02680 0.03026 -98.84305 -325.11091 1035.34833 0.00072 0.00000 0.00000 0.00000 + C 2.75355 0.14092 10.63958 -0.00747 0.02779 -0.00714 411.00569 288.78988 -315.46184 0.00312 0.00000 0.00000 0.00000 + C 5.58677 0.21669 10.45871 -0.01203 -0.04558 0.01033 -4.46546 -458.77680 -298.97354 0.00700 0.00000 0.00000 0.00000 + C 3.50070 1.35966 10.61230 -0.06899 0.03890 -0.00774 425.85424 524.62834 205.22782 -0.00985 0.00000 0.00000 0.00000 + C 4.87795 1.42952 10.43462 0.00998 -0.00474 0.01390 -180.59783 105.74220 787.66706 0.01199 0.00000 0.00000 0.00000 + C 5.80609 2.27133 -0.49082 -0.04110 0.00765 -0.00829 -49.69467 76.36909 86.18399 -0.00943 0.00000 0.00000 0.00000 + C 0.13228 2.26066 -0.58340 -0.04744 -0.00248 -0.00589 557.85857 35.36578 1207.46459 -0.00291 0.00000 0.00000 0.00000 + C 6.49105 3.48861 -0.49619 0.01034 0.01940 -0.01694 -250.36132 -1199.95045 86.11196 0.00034 0.00000 0.00000 0.00000 + C -0.59659 3.50328 -0.51488 -0.00974 -0.01967 -0.00454 -440.02652 551.35176 -330.12476 -0.00421 0.00000 0.00000 0.00000 + C 2.68923 2.63074 10.63813 0.04847 -0.01776 -0.00702 370.92239 -537.99493 -1117.27973 -0.02468 0.00000 0.00000 0.00000 + C 5.59371 2.64652 10.43449 -0.02117 0.01590 0.01658 679.81582 -6.33345 1646.43375 0.00151 0.00000 0.00000 0.00000 + C 3.46254 3.84242 10.60934 -0.02154 -0.00807 -0.00310 661.22997 -74.10908 -814.74250 0.01641 0.00000 0.00000 0.00000 + C 4.87734 3.88259 10.52937 0.00401 -0.00416 -0.00889 -859.23041 -298.38932 24.48623 -0.01219 0.00000 0.00000 0.00000 + C 1.53325 -0.18712 -0.51849 -0.01247 0.01034 -0.00190 625.48819 -474.34482 -364.34249 -0.01689 0.00000 0.00000 0.00000 + C 4.40033 -0.10824 -0.55917 -0.04454 -0.04518 -0.00361 -254.55971 388.13414 -754.86024 -0.00561 0.00000 0.00000 0.00000 + C 2.25173 1.06479 -0.49979 -0.02059 -0.03856 -0.01357 -429.40390 648.55200 -540.13719 0.00672 0.00000 0.00000 0.00000 + C 3.66236 1.07998 -0.50308 0.00157 0.01785 -0.00288 361.52191 -76.76138 -180.48158 0.01532 0.00000 0.00000 0.00000 + C 6.97796 0.11801 10.54737 0.03532 0.03047 -0.01931 314.69537 -34.34389 719.92887 -0.00883 0.00000 0.00000 0.00000 + C 1.30380 0.22010 10.57915 0.01508 -0.01351 0.01273 95.70176 501.48058 -913.51904 -0.01975 0.00000 0.00000 0.00000 + C 7.69391 1.38271 10.49752 -0.01501 -0.01380 0.02469 1200.20187 227.39709 -70.35463 0.00046 0.00000 0.00000 0.00000 + C 0.56877 1.43612 10.64983 0.01981 -0.00090 -0.02530 -129.20878 4.38917 48.27166 -0.00070 0.00000 0.00000 0.00000 + C 1.50239 2.23000 -0.61179 0.05079 0.05379 0.01778 -513.94545 -1031.13578 -403.45138 0.00331 0.00000 0.00000 0.00000 + C 4.31917 2.33235 -0.49907 0.04705 -0.01744 -0.00845 -183.68020 523.55767 -962.02923 -0.01107 0.00000 0.00000 0.00000 + C 2.25389 3.51727 -0.56282 -0.06407 -0.01397 -0.00217 -582.60911 1215.47232 -170.38262 0.00561 0.00000 0.00000 0.00000 + C 3.61199 3.55061 -0.59165 0.06875 0.01253 0.01557 154.46136 33.58998 -983.08642 0.00401 0.00000 0.00000 0.00000 + C 6.98308 2.61223 10.55263 0.02595 -0.00665 -0.02206 -22.79039 488.82872 498.20885 0.00673 0.00000 0.00000 0.00000 + C 1.26939 2.69474 10.59168 0.03288 -0.04871 0.01055 274.35449 183.33383 389.56521 0.00783 0.00000 0.00000 0.00000 + C 7.73486 3.81061 10.54124 -0.04875 0.03556 0.00389 88.66842 -324.98814 -780.51173 -0.00051 0.00000 0.00000 0.00000 + C 0.60112 3.89706 10.53443 0.00351 0.01523 0.00778 -312.36391 -402.57098 665.67832 0.02146 0.00000 0.00000 0.00000 +32 +time= 851.000 (fs) Energy= -186.53336 (Hartree) Temperature= 459.957 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77924 -0.16793 -0.62779 0.02384 -0.01826 0.02333 -468.65462 399.65984 184.25504 -0.00390 0.00000 0.00000 0.00000 + C 0.06653 -0.20041 -0.51965 0.05039 0.01258 -0.01647 -483.52009 -1213.34705 726.42846 0.00622 0.00000 0.00000 0.00000 + C 6.50213 1.04464 -0.57932 -0.00441 0.00037 -0.00578 -732.12694 215.64861 705.57211 0.00879 0.00000 0.00000 0.00000 + C -0.60806 1.01975 -0.66470 0.00515 0.02563 0.03079 -70.58325 -214.29112 1160.55191 -0.00394 0.00000 0.00000 0.00000 + C 2.75735 0.14496 10.63613 -0.00919 0.02419 -0.00802 380.10281 403.69110 -344.88081 -0.00103 0.00000 0.00000 0.00000 + C 5.58623 0.21022 10.45615 -0.01163 -0.03818 0.01256 -54.19442 -647.23380 -256.19627 0.00300 0.00000 0.00000 0.00000 + C 3.50211 1.36651 10.61403 -0.06947 0.03252 -0.00895 140.62442 685.45749 173.32571 -0.00530 0.00000 0.00000 0.00000 + C 4.87655 1.43038 10.44307 0.01866 -0.00684 0.01316 -139.33214 86.15467 845.20174 0.01117 0.00000 0.00000 0.00000 + C 5.80389 2.27241 -0.49030 -0.04358 0.00444 -0.00893 -219.61728 107.99589 52.00304 -0.00463 0.00000 0.00000 0.00000 + C 0.13589 2.26091 -0.57157 -0.05645 -0.00555 -0.00849 361.71751 25.12000 1183.20378 -0.00331 0.00000 0.00000 0.00000 + C 6.48897 3.47741 -0.49602 0.00914 0.03641 -0.01750 -207.63183 -1119.72891 16.17166 -0.00154 0.00000 0.00000 0.00000 + C -0.60139 3.50798 -0.51836 -0.00842 -0.03436 -0.00138 -480.30531 470.01731 -348.80283 -0.00091 0.00000 0.00000 0.00000 + C 2.69494 2.62463 10.62666 0.04463 -0.00957 -0.00365 571.33325 -611.39680 -1146.21900 -0.02396 0.00000 0.00000 0.00000 + C 5.59963 2.64711 10.45164 -0.02966 0.01301 0.01316 592.30103 59.42263 1715.08349 0.00111 0.00000 0.00000 0.00000 + C 3.46826 3.84135 10.60106 -0.03288 -0.00647 -0.00213 572.17996 -107.46358 -827.48455 0.01673 0.00000 0.00000 0.00000 + C 4.86891 3.87943 10.52925 0.01898 -0.00293 -0.00873 -842.67165 -315.56950 -12.17173 -0.00785 0.00000 0.00000 0.00000 + C 1.53899 -0.19144 -0.52221 -0.02518 0.01972 -0.00016 573.91228 -431.57121 -372.11577 -0.01401 0.00000 0.00000 0.00000 + C 4.39594 -0.10622 -0.56687 -0.04011 -0.04729 -0.00261 -438.71823 201.33015 -769.69093 -0.00106 0.00000 0.00000 0.00000 + C 2.24659 1.06969 -0.50575 -0.00876 -0.04790 -0.01214 -514.54678 489.11815 -596.15982 0.00522 0.00000 0.00000 0.00000 + C 3.66604 1.07995 -0.50501 -0.00833 0.02352 -0.00469 368.02148 -2.93145 -192.29117 0.01197 0.00000 0.00000 0.00000 + C 6.98257 0.11893 10.55377 0.03128 0.03044 -0.02244 460.73761 91.66107 640.18760 -0.01183 0.00000 0.00000 0.00000 + C 1.30538 0.22455 10.57054 0.01492 -0.02061 0.01510 158.04421 445.63937 -860.79221 -0.02199 0.00000 0.00000 0.00000 + C 7.70529 1.38441 10.49784 -0.02977 -0.01324 0.02548 1138.12024 170.33946 31.79613 -0.00063 0.00000 0.00000 0.00000 + C 0.56830 1.43612 10.64926 0.02846 0.00129 -0.02503 -47.31927 0.68693 -56.24133 0.00489 0.00000 0.00000 0.00000 + C 1.49935 2.22192 -0.61509 0.05082 0.06829 0.01848 -303.94380 -808.74222 -329.86684 0.00613 0.00000 0.00000 0.00000 + C 4.31928 2.33686 -0.50904 0.04646 -0.02173 -0.00635 10.86197 451.46496 -996.88971 -0.01033 0.00000 0.00000 0.00000 + C 2.24542 3.52885 -0.56461 -0.04473 -0.03126 -0.00413 -847.52884 1157.71578 -179.25703 0.00425 0.00000 0.00000 0.00000 + C 3.61637 3.55147 -0.60084 0.05412 0.01535 0.01551 438.71562 85.42484 -918.62671 0.00103 0.00000 0.00000 0.00000 + C 6.98392 2.61684 10.55670 0.03010 -0.01372 -0.02192 84.49538 461.33432 407.07340 0.00660 0.00000 0.00000 0.00000 + C 1.27349 2.69456 10.59601 0.03137 -0.04867 0.00893 410.29304 -18.06449 433.24882 0.00588 0.00000 0.00000 0.00000 + C 7.73373 3.80883 10.53360 -0.04647 0.03935 0.00781 -112.91617 -177.95077 -764.33642 0.00390 0.00000 0.00000 0.00000 + C 0.59815 3.89366 10.54141 0.01073 0.01937 0.00452 -297.85020 -339.59167 697.92026 0.01930 0.00000 0.00000 0.00000 +32 +time= 852.000 (fs) Energy= -186.53259 (Hartree) Temperature= 451.861 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77554 -0.16469 -0.62498 0.02449 -0.02404 0.02243 -370.09621 324.18266 280.80026 -0.00649 0.00000 0.00000 0.00000 + C 0.06378 -0.21202 -0.51306 0.05203 0.02896 -0.01814 -275.20180 -1161.32045 658.40930 0.00508 0.00000 0.00000 0.00000 + C 6.49462 1.04681 -0.57250 0.00305 -0.00314 -0.00587 -750.36950 217.18095 681.75743 0.00865 0.00000 0.00000 0.00000 + C -0.60855 1.01866 -0.65182 0.00317 0.02287 0.03072 -49.27279 -108.32928 1287.93668 -0.00802 0.00000 0.00000 0.00000 + C 2.76077 0.14999 10.63235 -0.01107 0.01946 -0.00881 342.10639 503.72131 -377.94859 -0.00508 0.00000 0.00000 0.00000 + C 5.58521 0.20217 10.45410 -0.01008 -0.02866 0.01465 -102.29381 -805.06726 -204.16734 -0.00112 0.00000 0.00000 0.00000 + C 3.50064 1.37471 10.61539 -0.06485 0.02462 -0.01036 -146.58952 819.94149 136.40801 -0.00059 0.00000 0.00000 0.00000 + C 4.87593 1.43096 10.45207 0.02444 -0.00918 0.01265 -62.16656 57.88898 899.70911 0.00932 0.00000 0.00000 0.00000 + C 5.79989 2.27367 -0.49015 -0.04340 0.00123 -0.00961 -399.80445 126.37862 15.16102 0.00009 0.00000 0.00000 0.00000 + C 0.13718 2.26093 -0.56009 -0.06057 -0.00800 -0.01084 128.32144 2.16956 1148.17808 -0.00367 0.00000 0.00000 0.00000 + C 6.48727 3.46772 -0.49659 0.00744 0.05080 -0.01763 -169.86304 -969.15913 -56.08280 -0.00307 0.00000 0.00000 0.00000 + C -0.60654 3.51126 -0.52191 -0.00667 -0.04659 0.00148 -515.11319 327.97581 -354.41589 0.00251 0.00000 0.00000 0.00000 + C 2.70250 2.61812 10.61505 0.03806 -0.00054 -0.00025 755.86154 -650.94755 -1161.21236 -0.02191 0.00000 0.00000 0.00000 + C 5.60433 2.64824 10.46934 -0.03561 0.00881 0.00968 469.66171 113.21946 1769.58685 0.00078 0.00000 0.00000 0.00000 + C 3.47262 3.84001 10.59270 -0.04241 -0.00379 -0.00134 436.21860 -134.20747 -836.21172 0.01602 0.00000 0.00000 0.00000 + C 4.86127 3.87616 10.52876 0.03222 -0.00192 -0.00824 -764.18320 -327.69073 -48.16983 -0.00295 0.00000 0.00000 0.00000 + C 1.54368 -0.19494 -0.52594 -0.03737 0.02882 0.00142 469.79543 -350.01444 -372.68095 -0.00981 0.00000 0.00000 0.00000 + C 4.38990 -0.10617 -0.57467 -0.03299 -0.04698 -0.00153 -604.54640 5.81822 -780.41365 0.00331 0.00000 0.00000 0.00000 + C 2.24108 1.07260 -0.51221 0.00330 -0.05354 -0.01057 -550.76249 291.09920 -646.27207 0.00358 0.00000 0.00000 0.00000 + C 3.66938 1.08089 -0.50712 -0.01769 0.02658 -0.00661 333.59618 94.33513 -211.57594 0.00816 0.00000 0.00000 0.00000 + C 6.98847 0.12111 10.55925 0.02457 0.02928 -0.02513 590.06061 217.52352 547.48289 -0.01402 0.00000 0.00000 0.00000 + C 1.30758 0.22816 10.56256 0.01425 -0.02662 0.01725 219.72773 360.42966 -798.28529 -0.02316 0.00000 0.00000 0.00000 + C 7.71544 1.38557 10.49921 -0.04190 -0.01163 0.02574 1015.03808 115.61283 137.25093 -0.00145 0.00000 0.00000 0.00000 + C 0.56900 1.43619 10.64767 0.03603 0.00260 -0.02431 70.35811 6.05105 -159.65403 0.01022 0.00000 0.00000 0.00000 + C 1.49841 2.21665 -0.61762 0.04625 0.07906 0.01897 -93.83217 -526.39383 -253.36584 0.00797 0.00000 0.00000 0.00000 + C 4.32131 2.34048 -0.51927 0.04390 -0.02473 -0.00416 202.94403 361.63823 -1023.05101 -0.00888 0.00000 0.00000 0.00000 + C 2.23509 3.53913 -0.56658 -0.02126 -0.04802 -0.00607 -1032.47346 1028.47307 -196.25599 0.00299 0.00000 0.00000 0.00000 + C 3.62300 3.55295 -0.60938 0.03617 0.01663 0.01533 662.47093 148.89140 -854.42646 -0.00240 0.00000 0.00000 0.00000 + C 6.98601 2.62088 10.55986 0.03132 -0.01942 -0.02140 208.92778 404.60738 316.53598 0.00621 0.00000 0.00000 0.00000 + C 1.27889 2.69236 10.60071 0.02847 -0.04554 0.00694 540.00460 -219.26927 470.24822 0.00351 0.00000 0.00000 0.00000 + C 7.73068 3.80867 10.52628 -0.04041 0.04175 0.01136 -305.05090 -15.24349 -731.95075 0.00816 0.00000 0.00000 0.00000 + C 0.59561 3.89107 10.54858 0.01706 0.02070 0.00139 -253.47366 -259.49563 716.67576 0.01607 0.00000 0.00000 0.00000 +32 +time= 853.000 (fs) Energy= -186.53328 (Hartree) Temperature= 451.134 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77285 -0.16244 -0.62125 0.02311 -0.02822 0.02106 -268.83131 224.79480 373.65858 -0.00864 0.00000 0.00000 0.00000 + C 0.06318 -0.22244 -0.50723 0.05073 0.04303 -0.01929 -60.08773 -1041.56298 583.51301 0.00316 0.00000 0.00000 0.00000 + C 6.48725 1.04885 -0.56593 0.00964 -0.00618 -0.00562 -737.74220 204.20534 657.60335 0.00810 0.00000 0.00000 0.00000 + C -0.60892 1.01853 -0.63767 0.00102 0.01893 0.02995 -36.14549 -13.74407 1415.04122 -0.01110 0.00000 0.00000 0.00000 + C 2.76373 0.15584 10.62821 -0.01308 0.01383 -0.00952 296.33415 584.20825 -414.25630 -0.00881 0.00000 0.00000 0.00000 + C 5.58377 0.19293 10.45267 -0.00738 -0.01763 0.01654 -143.94288 -923.53922 -143.49646 -0.00511 0.00000 0.00000 0.00000 + C 3.49649 1.38393 10.61633 -0.05513 0.01502 -0.01183 -414.70897 921.73600 93.69003 0.00410 0.00000 0.00000 0.00000 + C 4.87632 1.43116 10.46159 0.02678 -0.01156 0.01236 38.87258 19.97090 952.10341 0.00656 0.00000 0.00000 0.00000 + C 5.79410 2.27499 -0.49040 -0.04019 -0.00155 -0.01030 -579.24188 131.50247 -24.48398 0.00447 0.00000 0.00000 0.00000 + C 0.13595 2.26062 -0.54905 -0.05959 -0.00969 -0.01298 -122.09474 -30.86773 1103.46515 -0.00381 0.00000 0.00000 0.00000 + C 6.48588 3.46013 -0.49787 0.00507 0.06170 -0.01729 -139.08558 -759.09442 -128.87256 -0.00426 0.00000 0.00000 0.00000 + C -0.61197 3.51261 -0.52539 -0.00416 -0.05490 0.00407 -542.67986 135.38862 -348.17453 0.00569 0.00000 0.00000 0.00000 + C 2.71164 2.61159 10.60343 0.02890 0.00942 0.00308 913.24634 -653.15424 -1162.12900 -0.01853 0.00000 0.00000 0.00000 + C 5.60756 2.64974 10.48743 -0.03833 0.00364 0.00615 322.45479 149.66347 1809.73365 0.00055 0.00000 0.00000 0.00000 + C 3.47523 3.83851 10.58428 -0.04885 -0.00019 -0.00064 260.86882 -149.84969 -841.63926 0.01422 0.00000 0.00000 0.00000 + C 4.85496 3.87280 10.52794 0.04236 -0.00112 -0.00733 -630.97294 -335.61088 -82.13906 0.00213 0.00000 0.00000 0.00000 + C 1.54684 -0.19724 -0.52960 -0.04795 0.03645 0.00283 315.28323 -230.81746 -366.68453 -0.00472 0.00000 0.00000 0.00000 + C 4.38249 -0.10805 -0.58254 -0.02382 -0.04379 -0.00026 -740.91910 -188.41476 -786.62343 0.00727 0.00000 0.00000 0.00000 + C 2.23571 1.07329 -0.51911 0.01408 -0.05455 -0.00899 -537.09656 69.77445 -689.87918 0.00199 0.00000 0.00000 0.00000 + C 3.67198 1.08294 -0.50951 -0.02553 0.02662 -0.00864 260.45011 204.26788 -238.78475 0.00414 0.00000 0.00000 0.00000 + C 6.99538 0.12449 10.56368 0.01567 0.02712 -0.02722 691.67010 338.58405 443.68875 -0.01526 0.00000 0.00000 0.00000 + C 1.31037 0.23066 10.55529 0.01307 -0.03120 0.01908 278.64536 250.36879 -726.86795 -0.02317 0.00000 0.00000 0.00000 + C 7.72386 1.38624 10.50165 -0.05026 -0.00911 0.02549 841.80780 67.54118 243.79346 -0.00206 0.00000 0.00000 0.00000 + C 0.57120 1.43635 10.64507 0.04147 0.00287 -0.02323 219.35260 16.81314 -260.03860 0.01493 0.00000 0.00000 0.00000 + C 1.49938 2.21466 -0.61937 0.03815 0.08533 0.01944 97.39244 -199.48540 -174.81958 0.00848 0.00000 0.00000 0.00000 + C 4.32516 2.34307 -0.52967 0.03916 -0.02629 -0.00197 384.43894 259.41766 -1040.12323 -0.00695 0.00000 0.00000 0.00000 + C 2.22389 3.54743 -0.56879 0.00297 -0.06289 -0.00782 -1120.38127 829.95865 -221.22984 0.00186 0.00000 0.00000 0.00000 + C 3.63112 3.55513 -0.61729 0.01717 0.01593 0.01507 812.01311 217.68082 -790.92078 -0.00569 0.00000 0.00000 0.00000 + C 6.98940 2.62413 10.56215 0.02929 -0.02344 -0.02050 338.42526 324.32663 228.17132 0.00562 0.00000 0.00000 0.00000 + C 1.28547 2.68829 10.60570 0.02440 -0.03963 0.00466 657.74023 -407.55180 499.04365 0.00088 0.00000 0.00000 0.00000 + C 7.72596 3.81025 10.51943 -0.03091 0.04243 0.01450 -472.13185 157.37695 -684.88778 0.01205 0.00000 0.00000 0.00000 + C 0.59378 3.88933 10.55581 0.02208 0.01952 -0.00161 -182.93350 -173.88738 722.54523 0.01190 0.00000 0.00000 0.00000 +32 +time= 854.000 (fs) Energy= -186.53580 (Hartree) Temperature= 461.589 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77111 -0.16136 -0.61664 0.02013 -0.03065 0.01927 -173.28443 108.13880 460.85061 -0.01024 0.00000 0.00000 0.00000 + C 0.06468 -0.23107 -0.50219 0.04631 0.05335 -0.01989 149.67956 -863.65659 503.83812 0.00063 0.00000 0.00000 0.00000 + C 6.48027 1.05064 -0.55958 0.01493 -0.00860 -0.00505 -697.88164 178.67563 634.47752 0.00713 0.00000 0.00000 0.00000 + C -0.60923 1.01917 -0.62228 -0.00124 0.01414 0.02852 -31.93847 64.54777 1538.98772 -0.01295 0.00000 0.00000 0.00000 + C 2.76616 0.16225 10.62367 -0.01509 0.00766 -0.01012 242.26033 641.41471 -453.52543 -0.01205 0.00000 0.00000 0.00000 + C 5.58202 0.18297 10.45192 -0.00371 -0.00566 0.01820 -174.45181 -996.42054 -75.02218 -0.00871 0.00000 0.00000 0.00000 + C 3.49007 1.39377 10.61678 -0.04067 0.00367 -0.01326 -642.64927 983.84826 44.86608 0.00856 0.00000 0.00000 0.00000 + C 4.87782 1.43088 10.47162 0.02560 -0.01378 0.01219 149.58938 -27.81777 1003.31618 0.00309 0.00000 0.00000 0.00000 + C 5.78665 2.27624 -0.49107 -0.03362 -0.00356 -0.01093 -745.41907 125.10484 -66.95339 0.00833 0.00000 0.00000 0.00000 + C 0.13227 2.25992 -0.53855 -0.05401 -0.01047 -0.01489 -368.45313 -70.90810 1049.91456 -0.00354 0.00000 0.00000 0.00000 + C 6.48470 3.45509 -0.49988 0.00189 0.06845 -0.01652 -118.10776 -503.96480 -200.25581 -0.00511 0.00000 0.00000 0.00000 + C -0.61757 3.51170 -0.52870 -0.00058 -0.05830 0.00636 -559.86588 -91.58965 -331.23614 0.00830 0.00000 0.00000 0.00000 + C 2.72196 2.60545 10.59194 0.01735 0.02013 0.00623 1032.73262 -614.20588 -1149.31674 -0.01390 0.00000 0.00000 0.00000 + C 5.60920 2.65139 10.50579 -0.03759 -0.00220 0.00252 163.97607 164.72632 1835.27004 0.00044 0.00000 0.00000 0.00000 + C 3.47582 3.83700 10.57584 -0.05119 0.00409 -0.00008 58.91840 -150.62463 -844.17524 0.01133 0.00000 0.00000 0.00000 + C 4.85040 3.86940 10.52682 0.04828 -0.00047 -0.00607 -455.83052 -340.24103 -112.36066 0.00702 0.00000 0.00000 0.00000 + C 1.54801 -0.19805 -0.53315 -0.05562 0.04109 0.00392 117.05654 -80.09158 -354.88499 0.00075 0.00000 0.00000 0.00000 + C 4.37410 -0.11174 -0.59041 -0.01325 -0.03742 0.00123 -839.37729 -369.45644 -787.60045 0.01067 0.00000 0.00000 0.00000 + C 2.23092 1.07174 -0.52638 0.02233 -0.05037 -0.00749 -478.87089 -155.76524 -726.96150 0.00058 0.00000 0.00000 0.00000 + C 3.67353 1.08608 -0.51225 -0.03125 0.02348 -0.01069 154.92083 314.34969 -274.39255 0.00012 0.00000 0.00000 0.00000 + C 7.00295 0.12900 10.56699 0.00518 0.02406 -0.02866 756.46303 450.72464 331.22761 -0.01540 0.00000 0.00000 0.00000 + C 1.31369 0.23188 10.54881 0.01146 -0.03416 0.02059 332.67337 121.38961 -647.88735 -0.02197 0.00000 0.00000 0.00000 + C 7.73020 1.38654 10.50514 -0.05400 -0.00584 0.02481 634.02787 29.87562 349.29797 -0.00255 0.00000 0.00000 0.00000 + C 0.57511 1.43664 10.64151 0.04392 0.00203 -0.02197 390.82561 28.68511 -355.99567 0.01867 0.00000 0.00000 0.00000 + C 1.50193 2.21619 -0.62031 0.02791 0.08625 0.01994 255.12960 153.31273 -94.32790 0.00759 0.00000 0.00000 0.00000 + C 4.33062 2.34458 -0.54015 0.03199 -0.02628 0.00011 546.34655 150.71632 -1048.18693 -0.00471 0.00000 0.00000 0.00000 + C 2.21281 3.55313 -0.57132 0.02499 -0.07395 -0.00926 -1108.08527 569.96536 -253.48130 0.00081 0.00000 0.00000 0.00000 + C 3.63995 3.55797 -0.62457 -0.00115 0.01283 0.01467 883.01275 283.57460 -728.50747 -0.00837 0.00000 0.00000 0.00000 + C 6.99399 2.62640 10.56358 0.02429 -0.02552 -0.01916 459.53661 227.42518 143.51416 0.00488 0.00000 0.00000 0.00000 + C 1.29305 2.68257 10.61089 0.01944 -0.03151 0.00211 758.63103 -571.38157 518.39850 -0.00180 0.00000 0.00000 0.00000 + C 7.71996 3.81358 10.51318 -0.01868 0.04119 0.01720 -599.93535 332.82639 -624.85505 0.01537 0.00000 0.00000 0.00000 + C 0.59287 3.88840 10.56296 0.02558 0.01630 -0.00443 -91.62936 -93.17773 715.96768 0.00703 0.00000 0.00000 0.00000 +32 +time= 855.000 (fs) Energy= -186.53998 (Hartree) Temperature= 484.090 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77021 -0.16155 -0.61123 0.01608 -0.03127 0.01706 -90.04448 -18.59824 540.60789 -0.01121 0.00000 0.00000 0.00000 + C 0.06809 -0.23750 -0.49797 0.03874 0.05911 -0.02000 341.14857 -643.08925 421.67781 -0.00225 0.00000 0.00000 0.00000 + C 6.47391 1.05207 -0.55345 0.01879 -0.01038 -0.00420 -636.13793 143.10490 613.68244 0.00569 0.00000 0.00000 0.00000 + C -0.60961 1.02040 -0.60571 -0.00356 0.00880 0.02645 -37.05461 123.00433 1656.97278 -0.01353 0.00000 0.00000 0.00000 + C 2.76795 0.16898 10.61872 -0.01692 0.00117 -0.01056 179.89643 673.07973 -495.30503 -0.01461 0.00000 0.00000 0.00000 + C 5.58012 0.17277 10.45192 0.00065 0.00657 0.01958 -189.79381 -1019.81582 0.31128 -0.01175 0.00000 0.00000 0.00000 + C 3.48196 1.40376 10.61668 -0.02251 -0.00927 -0.01445 -810.78090 999.03715 -9.87487 0.01259 0.00000 0.00000 0.00000 + C 4.88037 1.43003 10.48216 0.02136 -0.01563 0.01199 255.44891 -84.79107 1053.80562 -0.00079 0.00000 0.00000 0.00000 + C 5.77780 2.27734 -0.49219 -0.02362 -0.00458 -0.01147 -884.42271 110.40457 -112.06884 0.01159 0.00000 0.00000 0.00000 + C 0.12635 2.25877 -0.52867 -0.04474 -0.01018 -0.01652 -591.74681 -114.18181 988.42298 -0.00273 0.00000 0.00000 0.00000 + C 6.48360 3.45288 -0.50256 -0.00206 0.07070 -0.01533 -110.29430 -220.96509 -268.47270 -0.00566 0.00000 0.00000 0.00000 + C -0.62319 3.50837 -0.53175 0.00411 -0.05629 0.00839 -562.24294 -332.62988 -304.86196 0.01005 0.00000 0.00000 0.00000 + C 2.73301 2.60014 10.58070 0.00391 0.03137 0.00914 1104.45772 -530.97305 -1123.46409 -0.00821 0.00000 0.00000 0.00000 + C 5.60928 2.65294 10.52425 -0.03356 -0.00832 -0.00132 8.58626 155.63607 1845.78789 0.00048 0.00000 0.00000 0.00000 + C 3.47429 3.83567 10.56740 -0.04890 0.00889 0.00036 -152.72572 -133.69424 -844.42629 0.00749 0.00000 0.00000 0.00000 + C 4.84784 3.86598 10.52545 0.04943 -0.00006 -0.00451 -256.19923 -342.19686 -137.37721 0.01134 0.00000 0.00000 0.00000 + C 1.54688 -0.19715 -0.53654 -0.05918 0.04131 0.00462 -112.89138 89.81364 -338.60846 0.00599 0.00000 0.00000 0.00000 + C 4.36515 -0.11699 -0.59824 -0.00206 -0.02794 0.00302 -894.15252 -524.16565 -782.41698 0.01342 0.00000 0.00000 0.00000 + C 2.22706 1.06810 -0.53396 0.02740 -0.04108 -0.00609 -386.52957 -364.02077 -757.86616 -0.00056 0.00000 0.00000 0.00000 + C 3.67379 1.09019 -0.51544 -0.03447 0.01738 -0.01277 25.73648 411.43185 -318.52700 -0.00371 0.00000 0.00000 0.00000 + C 7.01073 0.13450 10.56912 -0.00620 0.02020 -0.02937 777.87354 550.22220 212.79648 -0.01441 0.00000 0.00000 0.00000 + C 1.31749 0.23168 10.54319 0.00943 -0.03542 0.02167 380.05798 -19.84474 -562.67675 -0.01962 0.00000 0.00000 0.00000 + C 7.73430 1.38660 10.50966 -0.05267 -0.00187 0.02371 410.78554 5.74646 451.94660 -0.00296 0.00000 0.00000 0.00000 + C 0.58083 1.43701 10.63704 0.04282 0.00009 -0.02048 572.44011 37.08694 -446.74026 0.02122 0.00000 0.00000 0.00000 + C 1.50564 2.22129 -0.62043 0.01696 0.08135 0.02045 370.52006 509.91368 -11.79006 0.00556 0.00000 0.00000 0.00000 + C 4.33741 2.34500 -0.55063 0.02233 -0.02480 0.00195 678.63316 42.04708 -1047.65485 -0.00229 0.00000 0.00000 0.00000 + C 2.20276 3.55577 -0.57424 0.04268 -0.07924 -0.01026 -1004.75152 264.21885 -291.70828 -0.00028 0.00000 0.00000 0.00000 + C 3.64873 3.56133 -0.63125 -0.01773 0.00705 0.01406 878.26038 336.60274 -667.76009 -0.01009 0.00000 0.00000 0.00000 + C 6.99959 2.62762 10.56422 0.01680 -0.02544 -0.01737 559.97457 121.92960 64.35778 0.00402 0.00000 0.00000 0.00000 + C 1.30144 2.67556 10.61616 0.01395 -0.02186 -0.00068 839.00578 -701.65247 527.19333 -0.00439 0.00000 0.00000 0.00000 + C 7.71319 3.81861 10.50765 -0.00478 0.03781 0.01943 -677.17859 503.11768 -553.67599 0.01788 0.00000 0.00000 0.00000 + C 0.59301 3.88814 10.56994 0.02741 0.01173 -0.00709 14.12151 -25.77855 697.71298 0.00174 0.00000 0.00000 0.00000 +32 +time= 856.000 (fs) Energy= -186.54490 (Hartree) Temperature= 515.005 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.76998 -0.16303 -0.60512 0.01145 -0.03006 0.01449 -23.56463 -147.89489 611.21004 -0.01152 0.00000 0.00000 0.00000 + C 0.07310 -0.24149 -0.49458 0.02836 0.06016 -0.01958 501.34746 -398.70536 339.06489 -0.00509 0.00000 0.00000 0.00000 + C 6.46832 1.05307 -0.54748 0.02115 -0.01147 -0.00310 -558.44381 100.21609 596.37779 0.00377 0.00000 0.00000 0.00000 + C -0.61012 1.02200 -0.58805 -0.00585 0.00317 0.02371 -51.74163 159.40414 1766.39104 -0.01301 0.00000 0.00000 0.00000 + C 2.76905 0.17576 10.61333 -0.01832 -0.00534 -0.01081 109.93633 677.93488 -538.88009 -0.01639 0.00000 0.00000 0.00000 + C 5.57825 0.16284 10.45274 0.00542 0.01845 0.02059 -187.08255 -992.63821 81.33874 -0.01411 0.00000 0.00000 0.00000 + C 3.47292 1.41337 10.61598 -0.00226 -0.02322 -0.01527 -903.83905 960.72125 -69.55648 0.01598 0.00000 0.00000 0.00000 + C 4.88381 1.42854 10.49319 0.01486 -0.01701 0.01163 343.76606 -149.39032 1103.46489 -0.00474 0.00000 0.00000 0.00000 + C 5.76798 2.27826 -0.49378 -0.01043 -0.00471 -0.01184 -982.04383 91.46928 -159.42870 0.01425 0.00000 0.00000 0.00000 + C 0.11859 2.25721 -0.51947 -0.03297 -0.00877 -0.01777 -776.72228 -156.27330 920.19974 -0.00139 0.00000 0.00000 0.00000 + C 6.48241 3.45359 -0.50588 -0.00644 0.06851 -0.01378 -118.81405 71.35557 -331.79255 -0.00592 0.00000 0.00000 0.00000 + C -0.62864 3.50272 -0.53445 0.00959 -0.04912 0.01017 -545.23151 -565.35276 -270.09056 0.01081 0.00000 0.00000 0.00000 + C 2.74421 2.59612 10.56985 -0.01059 0.04251 0.01174 1120.65233 -401.24950 -1085.57771 -0.00171 0.00000 0.00000 0.00000 + C 5.60798 2.65416 10.54265 -0.02684 -0.01437 -0.00525 -130.17192 121.23725 1840.42239 0.00066 0.00000 0.00000 0.00000 + C 3.47074 3.83470 10.55897 -0.04211 0.01396 0.00077 -354.86801 -96.94023 -842.84103 0.00296 0.00000 0.00000 0.00000 + C 4.84732 3.86255 10.52389 0.04582 0.00028 -0.00277 -51.83243 -342.42276 -155.96041 0.01477 0.00000 0.00000 0.00000 + C 1.54330 -0.19454 -0.53973 -0.05780 0.03633 0.00493 -357.56221 260.62297 -319.41677 0.01046 0.00000 0.00000 0.00000 + C 4.35613 -0.12338 -0.60594 0.00911 -0.01583 0.00502 -902.64766 -639.66133 -769.84534 0.01547 0.00000 0.00000 0.00000 + C 2.22432 1.06276 -0.54179 0.02914 -0.02737 -0.00477 -273.22506 -533.85986 -782.95538 -0.00144 0.00000 0.00000 0.00000 + C 3.67262 1.09503 -0.51915 -0.03513 0.00893 -0.01477 -116.77113 483.30220 -371.24294 -0.00722 0.00000 0.00000 0.00000 + C 7.01825 0.14084 10.57004 -0.01770 0.01567 -0.02929 752.25434 633.76309 91.44706 -0.01231 0.00000 0.00000 0.00000 + C 1.32168 0.23001 10.53846 0.00704 -0.03495 0.02231 419.05128 -166.28807 -473.01829 -0.01626 0.00000 0.00000 0.00000 + C 7.73623 1.38658 10.51516 -0.04655 0.00258 0.02218 193.02546 -1.96701 550.05994 -0.00334 0.00000 0.00000 0.00000 + C 0.58832 1.43739 10.63173 0.03814 -0.00283 -0.01882 749.49718 37.46916 -531.32065 0.02244 0.00000 0.00000 0.00000 + C 1.51004 2.22975 -0.61970 0.00631 0.07067 0.02080 440.65658 846.28581 72.81715 0.00286 0.00000 0.00000 0.00000 + C 4.34512 2.34440 -0.56102 0.01022 -0.02201 0.00348 770.96621 -60.46806 -1039.52331 0.00024 0.00000 0.00000 0.00000 + C 2.19448 3.55514 -0.57758 0.05487 -0.07732 -0.01075 -828.28781 -63.39764 -334.05746 -0.00151 0.00000 0.00000 0.00000 + C 3.65678 3.56499 -0.63735 -0.03191 -0.00118 0.01327 804.97464 365.77759 -609.56427 -0.01074 0.00000 0.00000 0.00000 + C 7.00589 2.62779 10.56415 0.00771 -0.02308 -0.01509 629.45584 16.76336 -7.37054 0.00308 0.00000 0.00000 0.00000 + C 1.31041 2.66764 10.62140 0.00828 -0.01134 -0.00359 896.68981 -792.01131 524.44200 -0.00674 0.00000 0.00000 0.00000 + C 7.70622 3.82520 10.50291 0.00970 0.03223 0.02127 -696.90838 659.45724 -473.25095 0.01935 0.00000 0.00000 0.00000 + C 0.59428 3.88837 10.57663 0.02762 0.00643 -0.00951 127.48442 22.74073 668.45777 -0.00366 0.00000 0.00000 0.00000 +32 +time= 857.000 (fs) Energy= -186.54922 (Hartree) Temperature= 546.626 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77022 -0.16575 -0.59841 0.00660 -0.02692 0.01162 23.78067 -272.18478 671.15098 -0.01119 0.00000 0.00000 0.00000 + C 0.07929 -0.24299 -0.49200 0.01568 0.05709 -0.01873 618.62391 -149.96100 258.14266 -0.00755 0.00000 0.00000 0.00000 + C 6.46361 1.05360 -0.54165 0.02216 -0.01197 -0.00181 -470.97330 52.79559 583.60042 0.00138 0.00000 0.00000 0.00000 + C -0.61088 1.02372 -0.56940 -0.00812 -0.00239 0.02035 -75.92940 172.52751 1864.49060 -0.01169 0.00000 0.00000 0.00000 + C 2.76940 0.18232 10.60750 -0.01905 -0.01153 -0.01091 34.18954 655.87970 -583.54056 -0.01725 0.00000 0.00000 0.00000 + C 5.57661 0.15368 10.45440 0.01018 0.02930 0.02123 -164.66237 -916.33237 166.52504 -0.01574 0.00000 0.00000 0.00000 + C 3.46379 1.42201 10.61466 0.01820 -0.03690 -0.01556 -913.15054 864.74246 -132.63185 0.01844 0.00000 0.00000 0.00000 + C 4.88786 1.42634 10.50471 0.00699 -0.01784 0.01097 405.19850 -219.70403 1151.60079 -0.00838 0.00000 0.00000 0.00000 + C 5.75773 2.27898 -0.49586 0.00533 -0.00411 -0.01197 -1025.16291 72.01653 -208.34920 0.01631 0.00000 0.00000 0.00000 + C 0.10946 2.25529 -0.51100 -0.01980 -0.00629 -0.01858 -913.03762 -192.51236 846.78087 0.00034 0.00000 0.00000 0.00000 + C 6.48096 3.45714 -0.50977 -0.01062 0.06223 -0.01192 -145.41746 354.64518 -388.70060 -0.00590 0.00000 0.00000 0.00000 + C -0.63370 3.49503 -0.53673 0.01518 -0.03772 0.01170 -505.55026 -768.40954 -227.97780 0.01055 0.00000 0.00000 0.00000 + C 2.75498 2.59387 10.55948 -0.02496 0.05227 0.01396 1076.88529 -225.49640 -1036.98370 0.00518 0.00000 0.00000 0.00000 + C 5.60557 2.65478 10.56084 -0.01822 -0.01992 -0.00917 -241.12506 61.83154 1818.75950 0.00099 0.00000 0.00000 0.00000 + C 3.46545 3.83430 10.55057 -0.03144 0.01903 0.00119 -528.95421 -39.21226 -839.60099 -0.00185 0.00000 0.00000 0.00000 + C 4.84870 3.85914 10.52221 0.03825 0.00061 -0.00096 137.61467 -341.27034 -167.38133 0.01706 0.00000 0.00000 0.00000 + C 1.53734 -0.19043 -0.54272 -0.05128 0.02660 0.00480 -596.50715 410.85135 -298.96280 0.01375 0.00000 0.00000 0.00000 + C 4.34748 -0.13043 -0.61343 0.01958 -0.00213 0.00719 -864.98091 -705.09865 -749.02722 0.01673 0.00000 0.00000 0.00000 + C 2.22280 1.05629 -0.54981 0.02785 -0.01070 -0.00347 -152.72225 -647.00813 -802.61454 -0.00213 0.00000 0.00000 0.00000 + C 3.67000 1.10023 -0.52347 -0.03345 -0.00101 -0.01662 -261.99655 520.23877 -432.25856 -0.01026 0.00000 0.00000 0.00000 + C 7.02504 0.14783 10.56974 -0.02854 0.01058 -0.02847 679.09848 698.57985 -29.59315 -0.00923 0.00000 0.00000 0.00000 + C 1.32616 0.22691 10.53465 0.00436 -0.03284 0.02245 448.18643 -310.77336 -380.71307 -0.01208 0.00000 0.00000 0.00000 + C 7.73624 1.38667 10.52158 -0.03640 0.00722 0.02017 0.56874 8.69469 641.79756 -0.00365 0.00000 0.00000 0.00000 + C 0.59740 1.43764 10.62564 0.03034 -0.00657 -0.01692 907.19651 25.77993 -609.09266 0.02234 0.00000 0.00000 0.00000 + C 1.51471 2.24114 -0.61811 -0.00352 0.05472 0.02088 466.75516 1138.47705 158.87639 0.00006 0.00000 0.00000 0.00000 + C 4.35325 2.34288 -0.57127 -0.00400 -0.01825 0.00467 813.22055 -151.47418 -1025.08431 0.00287 0.00000 0.00000 0.00000 + C 2.18846 3.55131 -0.58137 0.06151 -0.06783 -0.01068 -601.39161 -383.06202 -378.44148 -0.00283 0.00000 0.00000 0.00000 + C 3.66351 3.56860 -0.64289 -0.04333 -0.01132 0.01226 673.06537 360.90614 -554.65356 -0.01044 0.00000 0.00000 0.00000 + C 7.01250 2.62700 10.56345 -0.00201 -0.01847 -0.01235 661.32941 -78.65573 -69.69199 0.00208 0.00000 0.00000 0.00000 + C 1.31972 2.65925 10.62650 0.00273 -0.00064 -0.00652 930.93210 -838.86777 509.63564 -0.00868 0.00000 0.00000 0.00000 + C 7.69965 3.83313 10.49906 0.02356 0.02463 0.02263 -656.78252 792.71186 -385.24363 0.01960 0.00000 0.00000 0.00000 + C 0.59670 3.88886 10.58292 0.02632 0.00098 -0.01165 241.69879 49.34475 629.18255 -0.00883 0.00000 0.00000 0.00000 +32 +time= 858.000 (fs) Energy= -186.55169 (Hartree) Temperature= 569.851 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77073 -0.16958 -0.59122 0.00169 -0.02176 0.00851 51.06085 -383.45254 719.24030 -0.01022 0.00000 0.00000 0.00000 + C 0.08612 -0.24213 -0.49019 0.00151 0.05077 -0.01741 683.45936 86.08869 180.73385 -0.00936 0.00000 0.00000 0.00000 + C 6.45982 1.05363 -0.53588 0.02198 -0.01196 -0.00043 -379.34972 3.33458 576.12586 -0.00141 0.00000 0.00000 0.00000 + C -0.61198 1.02535 -0.54992 -0.01020 -0.00765 0.01628 -109.52786 162.64113 1948.64869 -0.00995 0.00000 0.00000 0.00000 + C 2.76895 0.18840 10.60121 -0.01879 -0.01713 -0.01079 -44.57625 608.21771 -628.61370 -0.01711 0.00000 0.00000 0.00000 + C 5.57538 0.14573 10.45694 0.01454 0.03840 0.02147 -122.60052 -795.18682 254.32381 -0.01659 0.00000 0.00000 0.00000 + C 3.45541 1.42914 10.61269 0.03668 -0.04864 -0.01540 -837.89160 712.17245 -196.93742 0.01964 0.00000 0.00000 0.00000 + C 4.89220 1.42341 10.51668 -0.00136 -0.01806 0.00993 434.09905 -293.44212 1196.96197 -0.01135 0.00000 0.00000 0.00000 + C 5.74770 2.27953 -0.49844 0.02239 -0.00305 -0.01185 -1003.14625 55.04802 -257.79522 0.01775 0.00000 0.00000 0.00000 + C 0.09951 2.25310 -0.50330 -0.00634 -0.00299 -0.01886 -994.91950 -218.50465 769.97245 0.00223 0.00000 0.00000 0.00000 + C 6.47906 3.46326 -0.51415 -0.01384 0.05232 -0.00973 -189.32452 611.93408 -437.96071 -0.00557 0.00000 0.00000 0.00000 + C -0.63812 3.48579 -0.53853 0.01988 -0.02325 0.01292 -442.79208 -924.36311 -179.56102 0.00939 0.00000 0.00000 0.00000 + C 2.76472 2.59377 10.54969 -0.03769 0.05918 0.01582 973.67601 -9.35577 -979.25795 0.01191 0.00000 0.00000 0.00000 + C 5.60240 2.65457 10.57865 -0.00868 -0.02453 -0.01301 -316.44770 -20.51429 1780.88571 0.00138 0.00000 0.00000 0.00000 + C 3.45886 3.83470 10.54223 -0.01807 0.02379 0.00170 -658.96669 39.46717 -834.64315 -0.00641 0.00000 0.00000 0.00000 + C 4.85166 3.85575 10.52050 0.02800 0.00110 0.00079 295.73899 -338.72649 -171.33698 0.01804 0.00000 0.00000 0.00000 + C 1.52925 -0.18522 -0.54551 -0.04004 0.01370 0.00427 -808.54694 520.85436 -279.09186 0.01572 0.00000 0.00000 0.00000 + C 4.33964 -0.13757 -0.62062 0.02863 0.01180 0.00941 -784.03539 -713.89578 -719.26476 0.01708 0.00000 0.00000 0.00000 + C 2.22242 1.04938 -0.55798 0.02405 0.00702 -0.00210 -37.57312 -691.24650 -816.92455 -0.00271 0.00000 0.00000 0.00000 + C 3.66600 1.10539 -0.52848 -0.02969 -0.01145 -0.01819 -400.31877 516.09600 -500.93475 -0.01267 0.00000 0.00000 0.00000 + C 7.03065 0.15525 10.56827 -0.03794 0.00509 -0.02692 561.08712 742.34849 -147.26463 -0.00543 0.00000 0.00000 0.00000 + C 1.33083 0.22244 10.53177 0.00141 -0.02919 0.02213 466.19445 -446.52631 -287.86109 -0.00734 0.00000 0.00000 0.00000 + C 7.73474 1.38705 10.52883 -0.02350 0.01173 0.01765 -149.93007 38.54135 725.21176 -0.00384 0.00000 0.00000 0.00000 + C 0.60772 1.43763 10.61885 0.02029 -0.01075 -0.01466 1032.62481 -1.37751 -679.01630 0.02100 0.00000 0.00000 0.00000 + C 1.51923 2.25478 -0.61566 -0.01235 0.03445 0.02050 452.18987 1364.71517 245.24932 -0.00233 0.00000 0.00000 0.00000 + C 4.36122 2.34061 -0.58133 -0.01950 -0.01395 0.00548 796.68435 -226.91373 -1005.74823 0.00555 0.00000 0.00000 0.00000 + C 2.18499 3.54467 -0.58559 0.06326 -0.05171 -0.01015 -347.10160 -663.50795 -422.56320 -0.00405 0.00000 0.00000 0.00000 + C 3.66845 3.57174 -0.64793 -0.05166 -0.02224 0.01107 493.91420 314.10952 -503.94773 -0.00944 0.00000 0.00000 0.00000 + C 7.01903 2.62545 10.56225 -0.01149 -0.01189 -0.00923 653.00303 -155.01054 -120.73006 0.00106 0.00000 0.00000 0.00000 + C 1.32914 2.65083 10.63133 -0.00254 0.00967 -0.00942 942.19914 -841.51710 482.68686 -0.01008 0.00000 0.00000 0.00000 + C 7.69406 3.84207 10.49614 0.03582 0.01543 0.02353 -559.38786 894.55151 -291.64317 0.01860 0.00000 0.00000 0.00000 + C 0.60020 3.88939 10.58873 0.02371 -0.00422 -0.01343 350.50525 53.42097 581.05589 -0.01349 0.00000 0.00000 0.00000 +32 +time= 859.000 (fs) Energy= -186.55164 (Hartree) Temperature= 577.994 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77131 -0.17432 -0.58367 -0.00315 -0.01465 0.00524 58.03506 -473.41140 754.43705 -0.00862 0.00000 0.00000 0.00000 + C 0.09302 -0.23917 -0.48910 -0.01327 0.04216 -0.01564 689.68608 295.98576 108.78387 -0.01037 0.00000 0.00000 0.00000 + C 6.45693 1.05317 -0.53014 0.02093 -0.01143 0.00103 -288.48430 -46.10073 574.37170 -0.00446 0.00000 0.00000 0.00000 + C -0.61349 1.02666 -0.52976 -0.01209 -0.01218 0.01175 -151.73431 130.98964 2015.97825 -0.00813 0.00000 0.00000 0.00000 + C 2.76773 0.19377 10.59448 -0.01738 -0.02184 -0.01049 -122.27791 537.41057 -673.22082 -0.01587 0.00000 0.00000 0.00000 + C 5.57475 0.13936 10.46038 0.01811 0.04520 0.02131 -62.51241 -636.41045 343.11683 -0.01664 0.00000 0.00000 0.00000 + C 3.44855 1.43425 10.61008 0.05137 -0.05651 -0.01487 -686.25492 511.08202 -260.60347 0.01929 0.00000 0.00000 0.00000 + C 4.89648 1.41973 10.52906 -0.00950 -0.01767 0.00854 428.44961 -368.09842 1238.05319 -0.01328 0.00000 0.00000 0.00000 + C 5.73859 2.27995 -0.50151 0.03912 -0.00177 -0.01150 -910.58390 42.44082 -306.77663 0.01846 0.00000 0.00000 0.00000 + C 0.08929 2.25079 -0.49638 0.00660 0.00070 -0.01863 -1021.15163 -230.85002 692.02202 0.00407 0.00000 0.00000 0.00000 + C 6.47660 3.47154 -0.51893 -0.01534 0.03941 -0.00735 -246.56885 828.24627 -478.16180 -0.00487 0.00000 0.00000 0.00000 + C -0.64173 3.47558 -0.53979 0.02289 -0.00709 0.01375 -360.63056 -1020.51363 -126.13906 0.00750 0.00000 0.00000 0.00000 + C 2.77290 2.59613 10.54055 -0.04734 0.06148 0.01743 817.82198 235.30883 -913.85161 0.01787 0.00000 0.00000 0.00000 + C 5.59888 2.65335 10.59592 0.00086 -0.02779 -0.01666 -352.33755 -121.93141 1727.09767 0.00178 0.00000 0.00000 0.00000 + C 3.45153 3.83608 10.53395 -0.00339 0.02792 0.00226 -733.67963 137.84304 -827.58038 -0.01021 0.00000 0.00000 0.00000 + C 4.85577 3.85241 10.51882 0.01659 0.00178 0.00240 411.48346 -334.19387 -168.06454 0.01764 0.00000 0.00000 0.00000 + C 1.51951 -0.17945 -0.54813 -0.02504 -0.00013 0.00334 -974.13189 577.49063 -261.42703 0.01638 0.00000 0.00000 0.00000 + C 4.33298 -0.14422 -0.62742 0.03555 0.02425 0.01151 -665.69793 -665.13188 -680.33021 0.01635 0.00000 0.00000 0.00000 + C 2.22304 1.04275 -0.56624 0.01821 0.02381 -0.00064 61.85227 -662.22470 -825.59478 -0.00331 0.00000 0.00000 0.00000 + C 3.66077 1.11008 -0.53424 -0.02411 -0.02141 -0.01943 -523.09132 468.76479 -576.11197 -0.01427 0.00000 0.00000 0.00000 + C 7.03469 0.16288 10.56568 -0.04514 -0.00059 -0.02473 404.19058 763.37152 -258.54527 -0.00127 0.00000 0.00000 0.00000 + C 1.33555 0.21677 10.52981 -0.00171 -0.02425 0.02130 472.01821 -567.22441 -196.35409 -0.00231 0.00000 0.00000 0.00000 + C 7.73227 1.38792 10.53682 -0.00931 0.01560 0.01467 -247.12084 87.03410 798.19694 -0.00390 0.00000 0.00000 0.00000 + C 0.61889 1.43717 10.61145 0.00899 -0.01498 -0.01207 1116.49796 -45.83242 -739.62652 0.01858 0.00000 0.00000 0.00000 + C 1.52325 2.26986 -0.61236 -0.02023 0.01118 0.01960 401.12412 1507.13314 330.04175 -0.00398 0.00000 0.00000 0.00000 + C 4.36838 2.33777 -0.59116 -0.03506 -0.00955 0.00605 716.03075 -284.60532 -983.08724 0.00819 0.00000 0.00000 0.00000 + C 2.18414 3.53590 -0.59024 0.06121 -0.03066 -0.00920 -85.55275 -877.32298 -464.52382 -0.00486 0.00000 0.00000 0.00000 + C 3.67125 3.57396 -0.65251 -0.05654 -0.03249 0.00972 280.29707 222.13734 -458.16498 -0.00806 0.00000 0.00000 0.00000 + C 7.02508 2.62341 10.56066 -0.01991 -0.00377 -0.00582 605.47615 -204.17586 -158.89267 0.00010 0.00000 0.00000 0.00000 + C 1.33846 2.64282 10.63576 -0.00747 0.01903 -0.01216 931.66677 -801.52641 443.73736 -0.01076 0.00000 0.00000 0.00000 + C 7.68994 3.85166 10.49420 0.04564 0.00526 0.02396 -411.33005 958.32909 -194.33533 0.01642 0.00000 0.00000 0.00000 + C 0.60469 3.88975 10.59398 0.01998 -0.00887 -0.01483 448.51068 35.98634 525.55560 -0.01744 0.00000 0.00000 0.00000 +32 +time= 860.000 (fs) Energy= -186.54933 (Hartree) Temperature= 569.701 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77176 -0.17966 -0.57591 -0.00799 -0.00577 0.00197 45.00642 -534.00602 776.12756 -0.00640 0.00000 0.00000 0.00000 + C 0.09937 -0.23447 -0.48866 -0.02767 0.03217 -0.01344 634.80626 470.27008 44.15045 -0.01056 0.00000 0.00000 0.00000 + C 6.45491 1.05224 -0.52435 0.01929 -0.01049 0.00248 -201.94968 -93.36365 578.66836 -0.00755 0.00000 0.00000 0.00000 + C -0.61551 1.02746 -0.50911 -0.01356 -0.01568 0.00701 -201.74431 80.59434 2064.57276 -0.00649 0.00000 0.00000 0.00000 + C 2.76579 0.19825 10.58731 -0.01469 -0.02541 -0.01001 -194.13909 447.07507 -716.56748 -0.01354 0.00000 0.00000 0.00000 + C 5.57488 0.13487 10.46469 0.02053 0.04908 0.02079 12.34902 -449.56890 431.24353 -0.01588 0.00000 0.00000 0.00000 + C 3.44381 1.43702 10.60686 0.06091 -0.05900 -0.01417 -473.85880 277.40506 -322.05796 0.01723 0.00000 0.00000 0.00000 + C 4.90038 1.41532 10.54179 -0.01678 -0.01665 0.00683 389.17161 -441.15822 1273.37052 -0.01394 0.00000 0.00000 0.00000 + C 5.73111 2.28030 -0.50505 0.05358 -0.00050 -0.01098 -748.83479 35.09392 -354.31213 0.01826 0.00000 0.00000 0.00000 + C 0.07936 2.24851 -0.49023 0.01832 0.00433 -0.01786 -993.85561 -227.96995 615.03075 0.00567 0.00000 0.00000 0.00000 + C 6.47350 3.48145 -0.52401 -0.01450 0.02412 -0.00482 -310.00615 991.17447 -508.51103 -0.00378 0.00000 0.00000 0.00000 + C -0.64439 3.46508 -0.54048 0.02372 0.00957 0.01416 -265.97859 -1049.83575 -69.25820 0.00514 0.00000 0.00000 0.00000 + C 2.77912 2.60102 10.53213 -0.05273 0.05801 0.01883 622.07580 489.49298 -841.76507 0.02253 0.00000 0.00000 0.00000 + C 5.59539 2.65098 10.61250 0.00944 -0.02928 -0.02016 -348.80630 -236.83982 1658.24108 0.00204 0.00000 0.00000 0.00000 + C 3.44405 3.83861 10.52577 0.01126 0.03103 0.00292 -747.71348 253.27077 -818.22869 -0.01279 0.00000 0.00000 0.00000 + C 4.86057 3.84914 10.51724 0.00551 0.00276 0.00384 480.05152 -326.83357 -158.11985 0.01587 0.00000 0.00000 0.00000 + C 1.50874 -0.17368 -0.55060 -0.00743 -0.01270 0.00210 -1077.67468 576.92557 -247.57813 0.01590 0.00000 0.00000 0.00000 + C 4.32779 -0.14987 -0.63375 0.03977 0.03368 0.01337 -518.71888 -564.90914 -632.71226 0.01443 0.00000 0.00000 0.00000 + C 2.22441 1.03712 -0.57452 0.01076 0.03795 0.00094 137.14128 -563.80221 -828.21994 -0.00399 0.00000 0.00000 0.00000 + C 3.65454 1.11388 -0.54081 -0.01712 -0.03006 -0.02029 -622.79000 380.21761 -656.44455 -0.01488 0.00000 0.00000 0.00000 + C 7.03687 0.17049 10.56208 -0.04942 -0.00613 -0.02201 217.56814 760.90501 -360.79067 0.00284 0.00000 0.00000 0.00000 + C 1.34020 0.21009 10.52873 -0.00496 -0.01829 0.02000 464.92452 -667.49433 -108.27152 0.00271 0.00000 0.00000 0.00000 + C 7.72941 1.38944 10.54540 0.00465 0.01842 0.01126 -285.61993 151.50754 858.87023 -0.00382 0.00000 0.00000 0.00000 + C 0.63042 1.43609 10.60355 -0.00250 -0.01878 -0.00908 1153.64855 -107.79451 -789.52315 0.01527 0.00000 0.00000 0.00000 + C 1.52642 2.28539 -0.60825 -0.02720 -0.01350 0.01821 317.47507 1553.34804 411.10457 -0.00481 0.00000 0.00000 0.00000 + C 4.37409 2.33452 -0.60074 -0.04894 -0.00553 0.00647 571.06440 -324.12374 -958.05026 0.01058 0.00000 0.00000 0.00000 + C 2.18581 3.52586 -0.59526 0.05636 -0.00696 -0.00801 167.51615 -1004.11032 -502.55609 -0.00491 0.00000 0.00000 0.00000 + C 3.67172 3.57484 -0.65669 -0.05757 -0.04047 0.00827 46.53147 87.80107 -417.97603 -0.00660 0.00000 0.00000 0.00000 + C 7.03031 2.62121 10.55883 -0.02665 0.00510 -0.00226 523.14273 -219.79021 -182.92175 -0.00069 0.00000 0.00000 0.00000 + C 1.34747 2.63559 10.63970 -0.01210 0.02693 -0.01473 900.75715 -722.84777 393.47719 -0.01061 0.00000 0.00000 0.00000 + C 7.68772 3.86146 10.49325 0.05244 -0.00502 0.02393 -222.65373 980.06301 -95.24197 0.01324 0.00000 0.00000 0.00000 + C 0.61000 3.88975 10.59863 0.01542 -0.01286 -0.01581 531.11393 -0.69643 464.24975 -0.02047 0.00000 0.00000 0.00000 +32 +time= 861.000 (fs) Energy= -186.54573 (Hartree) Temperature= 549.234 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77188 -0.18523 -0.56807 -0.01285 0.00455 -0.00124 11.93756 -557.86095 784.32073 -0.00363 0.00000 0.00000 0.00000 + C 0.10457 -0.22844 -0.48878 -0.04077 0.02150 -0.01091 520.40106 603.27075 -11.40508 -0.00999 0.00000 0.00000 0.00000 + C 6.45369 1.05087 -0.51846 0.01724 -0.00908 0.00386 -122.21026 -136.74252 588.96107 -0.01038 0.00000 0.00000 0.00000 + C -0.61809 1.02762 -0.48818 -0.01445 -0.01780 0.00230 -257.84014 15.73215 2093.57002 -0.00514 0.00000 0.00000 0.00000 + C 2.76324 0.20167 10.57973 -0.01069 -0.02760 -0.00933 -254.88005 342.00238 -757.91490 -0.01025 0.00000 0.00000 0.00000 + C 5.57585 0.13240 10.46986 0.02151 0.04974 0.01992 97.22568 -246.64414 517.22855 -0.01431 0.00000 0.00000 0.00000 + C 3.44159 1.43736 10.60306 0.06471 -0.05561 -0.01334 -222.04461 33.43445 -380.60931 0.01355 0.00000 0.00000 0.00000 + C 4.90357 1.41022 10.55481 -0.02279 -0.01495 0.00486 319.76193 -510.00236 1301.64386 -0.01321 0.00000 0.00000 0.00000 + C 5.72583 2.28063 -0.50905 0.06377 0.00066 -0.01040 -527.32182 33.02143 -399.66483 0.01700 0.00000 0.00000 0.00000 + C 0.07018 2.24641 -0.48482 0.02831 0.00742 -0.01665 -918.12181 -210.09063 541.20556 0.00688 0.00000 0.00000 0.00000 + C 6.46980 3.49236 -0.52930 -0.01122 0.00723 -0.00225 -369.97409 1090.88010 -528.42450 -0.00225 0.00000 0.00000 0.00000 + C -0.64607 3.45498 -0.54059 0.02217 0.02569 0.01417 -167.92865 -1010.26108 -10.66801 0.00254 0.00000 0.00000 0.00000 + C 2.78316 2.60832 10.52449 -0.05331 0.04865 0.02013 404.04264 729.33444 -763.87975 0.02556 0.00000 0.00000 0.00000 + C 5.59229 2.64740 10.62825 0.01646 -0.02881 -0.02355 -309.77502 -357.89351 1574.91793 0.00201 0.00000 0.00000 0.00000 + C 3.43704 3.84243 10.51771 0.02482 0.03273 0.00368 -701.19248 381.54383 -806.11056 -0.01393 0.00000 0.00000 0.00000 + C 4.86560 3.84599 10.51581 -0.00406 0.00405 0.00512 502.81833 -315.43322 -142.20113 0.01287 0.00000 0.00000 0.00000 + C 1.49765 -0.16844 -0.55299 0.01137 -0.02246 0.00065 -1108.42040 524.40096 -238.86862 0.01445 0.00000 0.00000 0.00000 + C 4.32425 -0.15413 -0.63952 0.04085 0.03884 0.01488 -354.30843 -425.67720 -577.40512 0.01128 0.00000 0.00000 0.00000 + C 2.22623 1.03305 -0.58276 0.00196 0.04827 0.00269 181.60252 -406.90756 -824.30027 -0.00471 0.00000 0.00000 0.00000 + C 3.64760 1.11644 -0.54821 -0.00899 -0.03676 -0.02068 -693.60462 255.93952 -740.29522 -0.01434 0.00000 0.00000 0.00000 + C 7.03700 0.17785 10.55756 -0.05022 -0.01119 -0.01885 13.21767 735.55881 -451.75531 0.00654 0.00000 0.00000 0.00000 + C 1.34464 0.20266 10.52847 -0.00824 -0.01160 0.01829 444.38600 -743.10791 -25.53516 0.00750 0.00000 0.00000 0.00000 + C 7.72675 1.39171 10.55446 0.01717 0.01973 0.00753 -266.40047 227.65350 905.43906 -0.00365 0.00000 0.00000 0.00000 + C 0.64186 1.43424 10.59528 -0.01334 -0.02157 -0.00573 1143.30047 -185.43938 -827.03445 0.01124 0.00000 0.00000 0.00000 + C 1.52847 2.30036 -0.60339 -0.03306 -0.03770 0.01639 205.00109 1497.53246 486.41031 -0.00497 0.00000 0.00000 0.00000 + C 4.37777 2.33105 -0.61005 -0.05930 -0.00227 0.00683 368.70298 -347.01153 -931.28399 0.01244 0.00000 0.00000 0.00000 + C 2.18982 3.51553 -0.60062 0.04932 0.01685 -0.00667 400.51087 -1032.90519 -535.63381 -0.00398 0.00000 0.00000 0.00000 + C 3.66980 3.57404 -0.66053 -0.05455 -0.04488 0.00676 -191.52635 -79.54751 -383.74936 -0.00522 0.00000 0.00000 0.00000 + C 7.03444 2.61923 10.55691 -0.03130 0.01398 0.00139 412.92849 -198.71469 -192.21466 -0.00121 0.00000 0.00000 0.00000 + C 1.35597 2.62948 10.64303 -0.01648 0.03299 -0.01703 850.70080 -611.50351 332.61545 -0.00960 0.00000 0.00000 0.00000 + C 7.68766 3.87105 10.49329 0.05585 -0.01449 0.02350 -5.84529 959.30090 3.73364 0.00935 0.00000 0.00000 0.00000 + C 0.61595 3.88921 10.60262 0.01027 -0.01604 -0.01638 594.85640 -53.86279 398.90786 -0.02245 0.00000 0.00000 0.00000 +32 +time= 862.000 (fs) Energy= -186.54206 (Hartree) Temperature= 524.283 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77146 -0.19062 -0.56028 -0.01760 0.01567 -0.00426 -41.22025 -539.04562 779.18447 -0.00048 0.00000 0.00000 0.00000 + C 0.10809 -0.22151 -0.48934 -0.05141 0.01067 -0.00810 351.79690 692.15686 -56.51519 -0.00879 0.00000 0.00000 0.00000 + C 6.45318 1.04913 -0.51242 0.01491 -0.00727 0.00511 -50.96289 -174.31095 604.94483 -0.01263 0.00000 0.00000 0.00000 + C -0.62127 1.02704 -0.46715 -0.01455 -0.01826 -0.00234 -317.61521 -57.86057 2103.09056 -0.00406 0.00000 0.00000 0.00000 + C 2.76025 0.20394 10.57177 -0.00561 -0.02820 -0.00849 -299.10166 227.89124 -796.48538 -0.00623 0.00000 0.00000 0.00000 + C 5.57771 0.13199 10.47586 0.02085 0.04707 0.01868 186.12135 -41.01327 599.58751 -0.01198 0.00000 0.00000 0.00000 + C 3.44204 1.43539 10.59870 0.06296 -0.04699 -0.01244 45.47723 -196.49379 -435.76824 0.00854 0.00000 0.00000 0.00000 + C 4.90583 1.40450 10.56802 -0.02712 -0.01247 0.00274 225.52777 -571.82011 1321.72878 -0.01117 0.00000 0.00000 0.00000 + C 5.72320 2.28099 -0.51348 0.06818 0.00168 -0.00990 -263.67943 35.72193 -442.67269 0.01460 0.00000 0.00000 0.00000 + C 0.06216 2.24462 -0.48009 0.03615 0.00960 -0.01503 -801.09371 -179.44087 472.36169 0.00763 0.00000 0.00000 0.00000 + C 6.46563 3.50357 -0.53467 -0.00566 -0.01038 0.00028 -416.38018 1120.76978 -537.71611 -0.00033 0.00000 0.00000 0.00000 + C -0.64683 3.44594 -0.54011 0.01862 0.04043 0.01376 -76.27885 -904.03835 47.94141 -0.00003 0.00000 0.00000 0.00000 + C 2.78499 2.61762 10.51768 -0.04927 0.03444 0.02125 183.59193 930.45233 -680.65932 0.02685 0.00000 0.00000 0.00000 + C 5.58988 2.64263 10.64302 0.02138 -0.02620 -0.02677 -241.72758 -477.01107 1477.57756 0.00158 0.00000 0.00000 0.00000 + C 3.43105 3.84759 10.50980 0.03643 0.03261 0.00449 -598.58245 516.86166 -790.90404 -0.01359 0.00000 0.00000 0.00000 + C 4.87046 3.84300 10.51460 -0.01138 0.00557 0.00627 486.00146 -298.71668 -121.03107 0.00884 0.00000 0.00000 0.00000 + C 1.48704 -0.16412 -0.55535 0.02978 -0.02859 -0.00096 -1061.41924 431.54747 -236.18629 0.01218 0.00000 0.00000 0.00000 + C 4.32240 -0.15678 -0.64468 0.03868 0.03934 0.01597 -185.42859 -265.09232 -515.88257 0.00705 0.00000 0.00000 0.00000 + C 2.22812 1.03097 -0.59090 -0.00782 0.05423 0.00452 189.70736 -207.33029 -813.15167 -0.00533 0.00000 0.00000 0.00000 + C 3.64030 1.11748 -0.55647 -0.00014 -0.04114 -0.02063 -730.77688 103.94812 -825.76592 -0.01257 0.00000 0.00000 0.00000 + C 7.03506 0.18474 10.55226 -0.04708 -0.01539 -0.01530 -194.43524 689.28443 -529.68046 0.00956 0.00000 0.00000 0.00000 + C 1.34874 0.19475 10.52897 -0.01136 -0.00454 0.01621 410.28836 -791.08405 50.10706 0.01186 0.00000 0.00000 0.00000 + C 7.72479 1.39481 10.56382 0.02716 0.01932 0.00352 -195.44036 309.23444 936.56333 -0.00346 0.00000 0.00000 0.00000 + C 0.65274 1.43149 10.58678 -0.02297 -0.02300 -0.00207 1088.12295 -274.65189 -850.73255 0.00670 0.00000 0.00000 0.00000 + C 1.52915 2.31378 -0.59784 -0.03738 -0.05925 0.01424 68.28362 1341.65866 554.19300 -0.00478 0.00000 0.00000 0.00000 + C 4.37901 2.32749 -0.61908 -0.06461 0.00007 0.00732 123.50963 -356.40581 -903.04333 0.01349 0.00000 0.00000 0.00000 + C 2.19586 3.50590 -0.60625 0.04014 0.03826 -0.00528 604.39358 -963.25086 -563.18225 -0.00205 0.00000 0.00000 0.00000 + C 3.66563 3.57139 -0.66409 -0.04748 -0.04502 0.00524 -417.07579 -265.09895 -355.78862 -0.00391 0.00000 0.00000 0.00000 + C 7.03728 2.61782 10.55504 -0.03356 0.02201 0.00501 283.50980 -140.92669 -186.44346 -0.00137 0.00000 0.00000 0.00000 + C 1.36380 2.62472 10.64565 -0.02072 0.03675 -0.01903 782.52898 -475.11223 262.23591 -0.00781 0.00000 0.00000 0.00000 + C 7.68991 3.88005 10.49430 0.05573 -0.02253 0.02261 225.06909 899.38725 100.88869 0.00501 0.00000 0.00000 0.00000 + C 0.62232 3.88801 10.60593 0.00481 -0.01837 -0.01655 637.28831 -120.20978 331.20435 -0.02332 0.00000 0.00000 0.00000 +32 +time= 863.000 (fs) Energy= -186.53943 (Hartree) Temperature= 502.863 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.77032 -0.19537 -0.55266 -0.02187 0.02668 -0.00699 -114.00397 -474.26959 761.55793 0.00282 0.00000 0.00000 0.00000 + C 0.10948 -0.21415 -0.49024 -0.05850 0.00013 -0.00519 139.22510 736.26418 -90.01027 -0.00716 0.00000 0.00000 0.00000 + C 6.45329 1.04709 -0.50615 0.01236 -0.00501 0.00618 10.68999 -204.37426 626.08325 -0.01404 0.00000 0.00000 0.00000 + C -0.62504 1.02571 -0.44621 -0.01365 -0.01692 -0.00700 -377.80096 -133.37480 2093.42097 -0.00315 0.00000 0.00000 0.00000 + C 2.75702 0.20506 10.56345 0.00034 -0.02710 -0.00751 -322.29139 111.30059 -831.60867 -0.00181 0.00000 0.00000 0.00000 + C 5.58043 0.13353 10.48262 0.01843 0.04122 0.01713 272.33491 153.57228 676.79638 -0.00895 0.00000 0.00000 0.00000 + C 3.44510 1.43148 10.59383 0.05639 -0.03473 -0.01147 305.77440 -390.80974 -487.20381 0.00270 0.00000 0.00000 0.00000 + C 4.90696 1.39826 10.58136 -0.02950 -0.00924 0.00053 113.38792 -623.41161 1333.03803 -0.00801 0.00000 0.00000 0.00000 + C 5.72338 2.28142 -0.51831 0.06612 0.00248 -0.00952 18.19268 42.67103 -483.60004 0.01114 0.00000 0.00000 0.00000 + C 0.05565 2.24322 -0.47599 0.04154 0.01074 -0.01307 -651.65472 -139.75240 410.20940 0.00791 0.00000 0.00000 0.00000 + C 6.46124 3.51435 -0.54004 0.00144 -0.02755 0.00266 -439.78869 1077.82838 -536.58006 0.00189 0.00000 0.00000 0.00000 + C -0.64682 3.43857 -0.53906 0.01376 0.05305 0.01299 0.71154 -736.87433 104.81480 -0.00233 0.00000 0.00000 0.00000 + C 2.78479 2.62835 10.51176 -0.04136 0.01751 0.02209 -20.11780 1072.84979 -592.80162 0.02650 0.00000 0.00000 0.00000 + C 5.58834 2.63678 10.65669 0.02396 -0.02160 -0.02973 -153.34749 -585.35317 1366.87787 0.00069 0.00000 0.00000 0.00000 + C 3.42657 3.85411 10.50208 0.04553 0.03020 0.00533 -447.95228 651.66924 -772.35653 -0.01198 0.00000 0.00000 0.00000 + C 4.87485 3.84024 10.51365 -0.01605 0.00724 0.00733 438.95926 -275.69224 -95.11615 0.00407 0.00000 0.00000 0.00000 + C 1.47765 -0.16099 -0.55776 0.04598 -0.03113 -0.00263 -938.32002 313.31501 -240.17756 0.00919 0.00000 0.00000 0.00000 + C 4.32214 -0.15781 -0.64918 0.03357 0.03542 0.01660 -25.50300 -102.46494 -449.86554 0.00206 0.00000 0.00000 0.00000 + C 2.22970 1.03114 -0.59884 -0.01812 0.05583 0.00642 157.34872 16.88890 -794.46197 -0.00559 0.00000 0.00000 0.00000 + C 3.63298 1.11682 -0.56558 0.00893 -0.04305 -0.02017 -731.37885 -66.17643 -911.05912 -0.00966 0.00000 0.00000 0.00000 + C 7.03117 0.19100 10.54633 -0.03989 -0.01852 -0.01138 -389.07914 625.62541 -592.93223 0.01172 0.00000 0.00000 0.00000 + C 1.35238 0.18665 10.53014 -0.01411 0.00247 0.01384 363.31015 -809.88637 117.13692 0.01566 0.00000 0.00000 0.00000 + C 7.72396 1.39870 10.57334 0.03398 0.01716 -0.00067 -83.14834 389.08816 951.09726 -0.00334 0.00000 0.00000 0.00000 + C 0.66267 1.42780 10.57818 -0.03087 -0.02269 0.00182 993.16485 -369.75721 -859.28984 0.00189 0.00000 0.00000 0.00000 + C 1.52829 2.32475 -0.59171 -0.03940 -0.07596 0.01182 -86.26865 1096.66273 613.06945 -0.00461 0.00000 0.00000 0.00000 + C 4.37757 2.32393 -0.62781 -0.06402 0.00124 0.00801 -143.63663 -356.14312 -872.80575 0.01350 0.00000 0.00000 0.00000 + C 2.20356 3.49785 -0.61210 0.02841 0.05499 -0.00382 770.36518 -805.08301 -585.00675 0.00056 0.00000 0.00000 0.00000 + C 3.65950 3.56688 -0.66743 -0.03666 -0.04088 0.00375 -613.38131 -451.23216 -334.12526 -0.00251 0.00000 0.00000 0.00000 + C 7.03873 2.61732 10.55338 -0.03332 0.02845 0.00850 144.72747 -49.93729 -165.75325 -0.00116 0.00000 0.00000 0.00000 + C 1.37077 2.62149 10.64748 -0.02477 0.03799 -0.02071 696.85363 -323.19342 183.54725 -0.00544 0.00000 0.00000 0.00000 + C 7.69446 3.88811 10.49624 0.05206 -0.02858 0.02130 455.47777 806.23156 194.34221 0.00053 0.00000 0.00000 0.00000 + C 0.62889 3.88604 10.60856 -0.00069 -0.01981 -0.01634 657.14968 -196.18117 262.76271 -0.02306 0.00000 0.00000 0.00000 +32 +time= 864.000 (fs) Energy= -186.53841 (Hartree) Temperature= 490.622 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.76828 -0.19901 -0.54534 -0.02519 0.03646 -0.00937 -204.42606 -363.97746 732.62842 0.00595 0.00000 0.00000 0.00000 + C 0.10846 -0.20678 -0.49136 -0.06101 -0.00982 -0.00229 -102.64712 736.80966 -111.47312 -0.00535 0.00000 0.00000 0.00000 + C 6.45391 1.04483 -0.49964 0.00952 -0.00239 0.00700 61.78184 -225.07553 651.60010 -0.01441 0.00000 0.00000 0.00000 + C -0.62939 1.02368 -0.42557 -0.01168 -0.01380 -0.01172 -434.23143 -203.32032 2064.46837 -0.00228 0.00000 0.00000 0.00000 + C 2.75381 0.20505 10.55482 0.00672 -0.02428 -0.00642 -320.88733 -0.76773 -862.69443 0.00263 0.00000 0.00000 0.00000 + C 5.58392 0.13677 10.49010 0.01438 0.03263 0.01531 348.55135 323.99462 747.62330 -0.00535 0.00000 0.00000 0.00000 + C 3.45049 1.42614 10.58848 0.04597 -0.02082 -0.01031 538.90628 -534.40484 -534.63999 -0.00340 0.00000 0.00000 0.00000 + C 4.90688 1.39165 10.59471 -0.02968 -0.00519 -0.00170 -8.58706 -661.60934 1335.22943 -0.00401 0.00000 0.00000 0.00000 + C 5.72629 2.28194 -0.52354 0.05805 0.00295 -0.00928 291.58139 52.90721 -522.97718 0.00686 0.00000 0.00000 0.00000 + C 0.05085 2.24227 -0.47243 0.04428 0.01093 -0.01083 -479.92373 -95.33425 356.16674 0.00770 0.00000 0.00000 0.00000 + C 6.45690 3.52399 -0.54530 0.00911 -0.04295 0.00485 -433.82958 963.92934 -525.58461 0.00424 0.00000 0.00000 0.00000 + C -0.64625 3.43340 -0.53748 0.00831 0.06284 0.01198 57.60518 -517.55936 158.51534 -0.00418 0.00000 0.00000 0.00000 + C 2.78288 2.63980 10.50674 -0.03055 0.00022 0.02259 -191.12860 1145.26103 -501.49091 0.02472 0.00000 0.00000 0.00000 + C 5.58780 2.63003 10.66913 0.02423 -0.01524 -0.03237 -54.27960 -674.67511 1243.93543 -0.00066 0.00000 0.00000 0.00000 + C 3.42397 3.86188 10.49457 0.05173 0.02535 0.00618 -259.72058 776.52370 -750.34424 -0.00938 0.00000 0.00000 0.00000 + C 4.87858 3.83779 10.51301 -0.01805 0.00889 0.00833 372.59760 -245.77987 -64.81370 -0.00112 0.00000 0.00000 0.00000 + C 1.47017 -0.15914 -0.56027 0.05832 -0.03064 -0.00421 -748.22325 184.58598 -251.06292 0.00560 0.00000 0.00000 0.00000 + C 4.32327 -0.15737 -0.65299 0.02614 0.02809 0.01674 113.28396 43.97758 -381.22647 -0.00323 0.00000 0.00000 0.00000 + C 2.23052 1.03362 -0.60652 -0.02812 0.05342 0.00836 82.43234 247.71202 -767.92631 -0.00526 0.00000 0.00000 0.00000 + C 3.62604 1.11438 -0.57552 0.01757 -0.04243 -0.01933 -694.47261 -244.16095 -994.45231 -0.00587 0.00000 0.00000 0.00000 + C 7.02563 0.19649 10.53993 -0.02877 -0.02030 -0.00712 -554.00947 549.02976 -639.98417 0.01298 0.00000 0.00000 0.00000 + C 1.35543 0.17866 10.53189 -0.01626 0.00909 0.01129 304.97728 -799.68755 174.34800 0.01877 0.00000 0.00000 0.00000 + C 7.72454 1.40330 10.58282 0.03732 0.01347 -0.00495 57.34626 460.01665 948.32045 -0.00335 0.00000 0.00000 0.00000 + C 0.67132 1.42316 10.56967 -0.03688 -0.02051 0.00586 865.53056 -463.55377 -851.76558 -0.00294 0.00000 0.00000 0.00000 + C 1.52580 2.33257 -0.58509 -0.03845 -0.08615 0.00914 -249.16024 782.58557 661.91045 -0.00480 0.00000 0.00000 0.00000 + C 4.37349 2.32042 -0.63621 -0.05771 0.00129 0.00889 -408.35226 -351.02510 -839.71057 0.01239 0.00000 0.00000 0.00000 + C 2.21244 3.49207 -0.61811 0.01355 0.06541 -0.00225 887.82346 -577.70883 -600.81452 0.00344 0.00000 0.00000 0.00000 + C 3.65185 3.56068 -0.67062 -0.02281 -0.03323 0.00230 -764.97260 -620.24938 -318.64893 -0.00079 0.00000 0.00000 0.00000 + C 7.03880 2.61799 10.55208 -0.03056 0.03273 0.01181 6.96512 67.69998 -130.63559 -0.00061 0.00000 0.00000 0.00000 + C 1.37671 2.61983 10.64846 -0.02848 0.03661 -0.02208 594.45506 -166.11092 97.92615 -0.00271 0.00000 0.00000 0.00000 + C 7.70117 3.89499 10.49906 0.04505 -0.03247 0.01961 670.71122 688.05244 282.37358 -0.00383 0.00000 0.00000 0.00000 + C 0.63544 3.88326 10.61051 -0.00593 -0.02017 -0.01584 654.30263 -278.08523 195.19981 -0.02174 0.00000 0.00000 0.00000 +32 +time= 865.000 (fs) Energy= -186.53891 (Hartree) Temperature= 489.189 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.76519 -0.20114 -0.53840 -0.02678 0.04371 -0.01133 -308.58175 -213.21528 693.86751 0.00861 0.00000 0.00000 0.00000 + C 0.10491 -0.19982 -0.49257 -0.05837 -0.01885 0.00043 -354.92196 696.19469 -120.96480 -0.00357 0.00000 0.00000 0.00000 + C 6.45492 1.04249 -0.49283 0.00631 0.00052 0.00759 101.11185 -234.95976 680.53170 -0.01368 0.00000 0.00000 0.00000 + C -0.63421 1.02107 -0.40541 -0.00862 -0.00911 -0.01632 -482.55355 -260.38089 2016.00356 -0.00133 0.00000 0.00000 0.00000 + C 2.75088 0.20404 10.54593 0.01297 -0.01983 -0.00525 -293.11965 -101.13463 -889.25860 0.00679 0.00000 0.00000 0.00000 + C 5.58800 0.14136 10.49821 0.00886 0.02202 0.01325 408.00882 458.90257 810.89890 -0.00137 0.00000 0.00000 0.00000 + C 3.45778 1.41993 10.58271 0.03274 -0.00705 -0.00897 728.95567 -620.47445 -577.27313 -0.00924 0.00000 0.00000 0.00000 + C 4.90556 1.38482 10.60799 -0.02755 -0.00040 -0.00391 -131.30667 -683.06592 1328.16715 0.00049 0.00000 0.00000 0.00000 + C 5.73161 2.28260 -0.52916 0.04526 0.00303 -0.00915 531.56739 65.12567 -561.37354 0.00217 0.00000 0.00000 0.00000 + C 0.04788 2.24177 -0.46932 0.04429 0.01037 -0.00837 -296.85404 -50.15902 311.36140 0.00697 0.00000 0.00000 0.00000 + C 6.45294 3.53185 -0.55035 0.01618 -0.05501 0.00684 -396.18976 786.35108 -505.53868 0.00646 0.00000 0.00000 0.00000 + C -0.64533 3.43082 -0.53539 0.00308 0.06927 0.01078 91.96137 -257.75106 208.02239 -0.00546 0.00000 0.00000 0.00000 + C 2.77971 2.65126 10.50266 -0.01800 -0.01537 0.02254 -317.43764 1146.18058 -408.11409 0.02178 0.00000 0.00000 0.00000 + C 5.58826 2.62266 10.68023 0.02228 -0.00759 -0.03454 45.87855 -737.69661 1110.07765 -0.00243 0.00000 0.00000 0.00000 + C 3.42352 3.87069 10.48732 0.05491 0.01794 0.00704 -45.86260 881.32042 -724.82917 -0.00611 0.00000 0.00000 0.00000 + C 4.88156 3.83570 10.51270 -0.01766 0.01038 0.00930 297.95838 -209.04144 -30.38111 -0.00636 0.00000 0.00000 0.00000 + C 1.46510 -0.15856 -0.56295 0.06546 -0.02779 -0.00556 -507.10860 57.91621 -268.48088 0.00156 0.00000 0.00000 0.00000 + C 4.32549 -0.15576 -0.65611 0.01720 0.01869 0.01638 221.34476 160.12204 -312.02219 -0.00828 0.00000 0.00000 0.00000 + C 2.23018 1.03830 -0.61385 -0.03678 0.04752 0.01027 -33.82730 468.59969 -733.39876 -0.00422 0.00000 0.00000 0.00000 + C 3.61982 1.11018 -0.58627 0.02496 -0.03944 -0.01815 -621.84425 -419.57380 -1074.41274 -0.00162 0.00000 0.00000 0.00000 + C 7.01890 0.20114 10.53324 -0.01429 -0.02075 -0.00259 -672.98078 465.11992 -669.44003 0.01337 0.00000 0.00000 0.00000 + C 1.35780 0.17104 10.53410 -0.01757 0.01492 0.00863 237.73456 -762.10819 221.02628 0.02107 0.00000 0.00000 0.00000 + C 7.72665 1.40845 10.59210 0.03713 0.00870 -0.00929 211.63330 515.70455 927.83044 -0.00352 0.00000 0.00000 0.00000 + C 0.67846 1.41768 10.56139 -0.04098 -0.01657 0.00989 713.04071 -548.36091 -827.57073 -0.00751 0.00000 0.00000 0.00000 + C 1.52172 2.33684 -0.57810 -0.03424 -0.08897 0.00614 -408.15660 426.39907 699.66276 -0.00544 0.00000 0.00000 0.00000 + C 4.36702 2.31696 -0.64424 -0.04666 0.00030 0.00986 -646.97449 -345.69767 -802.97446 0.01025 0.00000 0.00000 0.00000 + C 2.22188 3.48900 -0.62421 -0.00451 0.06889 -0.00047 943.82367 -307.28781 -610.14984 0.00614 0.00000 0.00000 0.00000 + C 3.64326 3.55310 -0.67371 -0.00695 -0.02323 0.00095 -859.31149 -757.64457 -309.16663 0.00142 0.00000 0.00000 0.00000 + C 7.03760 2.62002 10.55126 -0.02546 0.03450 0.01489 -119.42018 203.03549 -81.83028 0.00019 0.00000 0.00000 0.00000 + C 1.38148 2.61968 10.64853 -0.03160 0.03276 -0.02311 476.69914 -14.72888 6.61325 0.00012 0.00000 0.00000 0.00000 + C 7.70974 3.90053 10.50270 0.03514 -0.03424 0.01752 856.95918 553.80571 363.41317 -0.00782 0.00000 0.00000 0.00000 + C 0.64173 3.87965 10.61180 -0.01067 -0.01943 -0.01510 629.77395 -361.49681 129.70351 -0.01946 0.00000 0.00000 0.00000 +32 +time= 866.000 (fs) Energy= -186.54030 (Hartree) Temperature= 496.092 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.76100 -0.20146 -0.53193 -0.02601 0.04729 -0.01291 -419.33261 -32.46799 647.01302 0.01049 0.00000 0.00000 0.00000 + C 0.09894 -0.19364 -0.49376 -0.05064 -0.02663 0.00290 -596.28180 618.27548 -119.19910 -0.00198 0.00000 0.00000 0.00000 + C 6.45619 1.04016 -0.48571 0.00271 0.00372 0.00785 127.19396 -232.78214 711.89131 -0.01188 0.00000 0.00000 0.00000 + C -0.63939 1.01809 -0.38592 -0.00455 -0.00319 -0.02063 -518.18703 -298.04666 1948.51761 -0.00025 0.00000 0.00000 0.00000 + C 2.74849 0.20221 10.53682 0.01861 -0.01407 -0.00401 -239.52154 -183.09294 -910.98090 0.01039 0.00000 0.00000 0.00000 + C 5.59245 0.14686 10.50687 0.00234 0.01023 0.01104 444.62527 549.95170 865.64468 0.00275 0.00000 0.00000 0.00000 + C 3.46642 1.41344 10.57656 0.01758 0.00543 -0.00746 864.29935 -649.60914 -614.40506 -0.01435 0.00000 0.00000 0.00000 + C 4.90311 1.37797 10.62111 -0.02312 0.00497 -0.00605 -245.21280 -684.69413 1311.97717 0.00516 0.00000 0.00000 0.00000 + C 5.73880 2.28337 -0.53515 0.02960 0.00258 -0.00890 718.70311 77.67837 -599.21737 -0.00245 0.00000 0.00000 0.00000 + C 0.04674 2.24169 -0.46655 0.04153 0.00951 -0.00582 -113.73334 -7.25192 276.71466 0.00570 0.00000 0.00000 0.00000 + C 6.44964 3.53744 -0.55512 0.02166 -0.06242 0.00867 -329.30758 558.93083 -477.30047 0.00830 0.00000 0.00000 0.00000 + C -0.64428 3.43111 -0.53287 -0.00133 0.07178 0.00951 104.70169 28.63986 252.56671 -0.00610 0.00000 0.00000 0.00000 + C 2.77579 2.66209 10.49951 -0.00476 -0.02797 0.02200 -391.88678 1082.63770 -314.93729 0.01794 0.00000 0.00000 0.00000 + C 5.58964 2.61497 10.68990 0.01848 0.00083 -0.03619 137.98074 -769.05006 967.23568 -0.00452 0.00000 0.00000 0.00000 + C 3.42533 3.88024 10.48037 0.05503 0.00824 0.00792 181.14407 955.52356 -695.73614 -0.00245 0.00000 0.00000 0.00000 + C 4.88381 3.83404 10.51278 -0.01523 0.01158 0.01023 224.94157 -166.13056 8.03188 -0.01130 0.00000 0.00000 0.00000 + C 1.46274 -0.15913 -0.56587 0.06681 -0.02328 -0.00658 -236.46869 -56.95881 -291.48072 -0.00275 0.00000 0.00000 0.00000 + C 4.32841 -0.15339 -0.65856 0.00760 0.00846 0.01557 292.43912 237.42096 -244.31929 -0.01257 0.00000 0.00000 0.00000 + C 2.22832 1.04496 -0.62076 -0.04300 0.03869 0.01201 -185.91512 665.09131 -690.96655 -0.00246 0.00000 0.00000 0.00000 + C 3.61463 1.10435 -0.59776 0.03020 -0.03423 -0.01664 -518.66483 -582.64097 -1149.47412 0.00256 0.00000 0.00000 0.00000 + C 7.01158 0.20493 10.52644 0.00258 -0.02000 0.00213 -732.05620 379.35139 -680.16550 0.01298 0.00000 0.00000 0.00000 + C 1.35945 0.16403 10.53666 -0.01790 0.01966 0.00593 165.07874 -700.42065 256.68247 0.02245 0.00000 0.00000 0.00000 + C 7.73030 1.41397 10.60099 0.03369 0.00343 -0.01357 365.14656 551.69802 889.40083 -0.00385 0.00000 0.00000 0.00000 + C 0.68389 1.41151 10.55352 -0.04325 -0.01115 0.01379 543.58556 -616.87521 -786.70099 -0.01154 0.00000 0.00000 0.00000 + C 1.51622 2.33742 -0.57085 -0.02707 -0.08461 0.00285 -549.71520 58.54504 725.03053 -0.00635 0.00000 0.00000 0.00000 + C 4.35862 2.31352 -0.65186 -0.03248 -0.00156 0.01076 -839.89071 -344.42652 -762.22894 0.00734 0.00000 0.00000 0.00000 + C 2.23113 3.48877 -0.63033 -0.02493 0.06598 0.00150 925.15678 -22.45197 -612.13349 0.00829 0.00000 0.00000 0.00000 + C 3.63438 3.54457 -0.67676 0.00966 -0.01211 -0.00027 -888.04973 -853.69293 -305.26217 0.00411 0.00000 0.00000 0.00000 + C 7.03535 2.62348 10.55106 -0.01835 0.03367 0.01763 -224.69002 345.68824 -20.30891 0.00115 0.00000 0.00000 0.00000 + C 1.38494 2.62089 10.64764 -0.03376 0.02665 -0.02385 346.03191 120.74183 -88.94432 0.00282 0.00000 0.00000 0.00000 + C 7.71976 3.90465 10.50705 0.02290 -0.03412 0.01509 1002.25209 412.25468 435.80669 -0.01124 0.00000 0.00000 0.00000 + C 0.64759 3.87523 10.61248 -0.01467 -0.01742 -0.01416 585.63344 -441.83640 67.24811 -0.01639 0.00000 0.00000 0.00000 +32 +time= 867.000 (fs) Energy= -186.54162 (Hartree) Temperature= 505.817 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.75573 -0.19983 -0.52599 -0.02247 0.04652 -0.01412 -526.88028 163.06003 593.60230 0.01137 0.00000 0.00000 0.00000 + C 0.09089 -0.18856 -0.49483 -0.03858 -0.03275 0.00507 -805.62803 508.16004 -107.25337 -0.00062 0.00000 0.00000 0.00000 + C 6.45757 1.03798 -0.47827 -0.00123 0.00696 0.00776 138.40203 -217.41420 744.29098 -0.00917 0.00000 0.00000 0.00000 + C -0.64476 1.01498 -0.36729 0.00026 0.00336 -0.02453 -537.00455 -311.23038 1863.16869 0.00090 0.00000 0.00000 0.00000 + C 2.74686 0.19979 10.52755 0.02306 -0.00741 -0.00275 -162.57507 -241.24096 -927.60820 0.01322 0.00000 0.00000 0.00000 + C 5.59699 0.15278 10.51598 -0.00464 -0.00183 0.00879 454.28714 592.26393 911.24279 0.00672 0.00000 0.00000 0.00000 + C 3.47579 1.40717 10.57011 0.00147 0.01592 -0.00580 936.97730 -627.13567 -645.30118 -0.01841 0.00000 0.00000 0.00000 + C 4.89970 1.37133 10.63398 -0.01654 0.01068 -0.00811 -340.80668 -664.15092 1286.92660 0.00971 0.00000 0.00000 0.00000 + C 5.74721 2.28426 -0.54151 0.01292 0.00145 -0.00844 841.11236 88.35871 -636.06106 -0.00657 0.00000 0.00000 0.00000 + C 0.04732 2.24201 -0.46402 0.03611 0.00872 -0.00317 57.99015 32.09024 252.61693 0.00385 0.00000 0.00000 0.00000 + C 6.44725 3.54045 -0.55954 0.02484 -0.06430 0.01032 -239.74992 300.84710 -441.48573 0.00953 0.00000 0.00000 0.00000 + C -0.64329 3.43436 -0.52995 -0.00460 0.07011 0.00825 99.20691 325.42498 291.84587 -0.00613 0.00000 0.00000 0.00000 + C 2.77167 2.67176 10.49727 0.00807 -0.03697 0.02091 -411.55264 967.01446 -224.01927 0.01343 0.00000 0.00000 0.00000 + C 5.59178 2.60731 10.69808 0.01329 0.00942 -0.03724 214.38857 -765.60163 817.57629 -0.00682 0.00000 0.00000 0.00000 + C 3.42941 3.89014 10.47374 0.05230 -0.00317 0.00881 408.69036 989.58649 -663.03525 0.00136 0.00000 0.00000 0.00000 + C 4.88543 3.83285 10.51328 -0.01123 0.01241 0.01109 161.98452 -118.22687 50.27798 -0.01560 0.00000 0.00000 0.00000 + C 1.46313 -0.16066 -0.56905 0.06250 -0.01769 -0.00720 39.77837 -153.18403 -318.71700 -0.00709 0.00000 0.00000 0.00000 + C 4.33165 -0.15067 -0.66036 -0.00183 -0.00166 0.01433 323.86806 272.40155 -179.97256 -0.01562 0.00000 0.00000 0.00000 + C 2.22469 1.05321 -0.62718 -0.04565 0.02740 0.01352 -363.69085 825.07748 -641.33598 -0.00014 0.00000 0.00000 0.00000 + C 3.61070 1.09711 -0.60995 0.03248 -0.02711 -0.01483 -393.80912 -724.16647 -1218.33630 0.00613 0.00000 0.00000 0.00000 + C 7.00436 0.20790 10.51972 0.02054 -0.01829 0.00688 -721.36722 296.67361 -671.39934 0.01188 0.00000 0.00000 0.00000 + C 1.36036 0.15784 10.53947 -0.01700 0.02303 0.00324 91.09394 -619.12834 281.13661 0.02281 0.00000 0.00000 0.00000 + C 7.73535 1.41963 10.60932 0.02749 -0.00182 -0.01773 504.45424 565.90326 833.23470 -0.00428 0.00000 0.00000 0.00000 + C 0.68754 1.40488 10.54623 -0.04378 -0.00462 0.01741 364.77982 -662.97271 -729.74159 -0.01476 0.00000 0.00000 0.00000 + C 1.50960 2.33451 -0.56348 -0.01791 -0.07418 -0.00074 -661.62309 -291.26552 736.77045 -0.00716 0.00000 0.00000 0.00000 + C 4.34888 2.31001 -0.65904 -0.01676 -0.00408 0.01144 -974.16716 -350.87754 -717.78549 0.00402 0.00000 0.00000 0.00000 + C 2.23935 3.49127 -0.63639 -0.04578 0.05810 0.00371 822.09877 250.35414 -605.95821 0.00960 0.00000 0.00000 0.00000 + C 3.62590 3.53553 -0.67983 0.02548 -0.00094 -0.00130 -848.09159 -903.77112 -306.43354 0.00708 0.00000 0.00000 0.00000 + C 7.03235 2.62833 10.55158 -0.00971 0.03037 0.01999 -300.53458 484.88532 52.55158 0.00211 0.00000 0.00000 0.00000 + C 1.38700 2.62320 10.64576 -0.03443 0.01879 -0.02429 206.44798 230.93020 -187.59763 0.00519 0.00000 0.00000 0.00000 + C 7.73073 3.90736 10.51204 0.00908 -0.03245 0.01242 1096.93984 271.17949 498.15995 -0.01389 0.00000 0.00000 0.00000 + C 0.65284 3.87009 10.61256 -0.01772 -0.01402 -0.01310 524.98043 -513.84465 8.63996 -0.01266 0.00000 0.00000 0.00000 +32 +time= 868.000 (fs) Energy= -186.54198 (Hartree) Temperature= 511.967 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.74954 -0.19628 -0.52064 -0.01610 0.04143 -0.01503 -619.76648 355.41981 535.15155 0.01122 0.00000 0.00000 0.00000 + C 0.08124 -0.18483 -0.49569 -0.02360 -0.03674 0.00693 -965.15278 372.75703 -86.37856 0.00055 0.00000 0.00000 0.00000 + C 6.45891 1.03610 -0.47051 -0.00536 0.01015 0.00730 133.31917 -188.62477 776.28728 -0.00574 0.00000 0.00000 0.00000 + C -0.65012 1.01201 -0.34967 0.00557 0.01003 -0.02804 -535.94826 -297.33709 1761.67965 0.00193 0.00000 0.00000 0.00000 + C 2.74619 0.19708 10.51816 0.02599 -0.00047 -0.00150 -67.22384 -271.87197 -939.04892 0.01514 0.00000 0.00000 0.00000 + C 5.60134 0.15863 10.52545 -0.01127 -0.01320 0.00656 435.09134 584.70062 947.50964 0.01024 0.00000 0.00000 0.00000 + C 3.48522 1.40155 10.56342 -0.01474 0.02420 -0.00408 943.04999 -561.29061 -669.36968 -0.02119 0.00000 0.00000 0.00000 + C 4.89561 1.36513 10.64651 -0.00828 0.01637 -0.01010 -409.20128 -620.00271 1253.30255 0.01389 0.00000 0.00000 0.00000 + C 5.75615 2.28520 -0.54822 -0.00325 -0.00036 -0.00765 894.51435 94.35137 -671.01539 -0.00984 0.00000 0.00000 0.00000 + C 0.04940 2.24269 -0.46163 0.02828 0.00822 -0.00053 207.27796 68.14654 239.44221 0.00148 0.00000 0.00000 0.00000 + C 6.44588 3.54080 -0.56353 0.02545 -0.06047 0.01190 -137.05886 35.01134 -398.88635 0.01001 0.00000 0.00000 0.00000 + C -0.64249 3.44051 -0.52669 -0.00660 0.06422 0.00701 80.19858 615.29691 325.88696 -0.00561 0.00000 0.00000 0.00000 + C 2.76789 2.67990 10.49589 0.01959 -0.04252 0.01945 -378.17324 814.16733 -137.63040 0.00845 0.00000 0.00000 0.00000 + C 5.59448 2.60004 10.70472 0.00727 0.01762 -0.03769 269.35380 -726.63976 663.51302 -0.00920 0.00000 0.00000 0.00000 + C 3.43566 3.89990 10.46747 0.04695 -0.01542 0.00975 624.91151 976.47186 -626.68881 0.00515 0.00000 0.00000 0.00000 + C 4.88658 3.83218 10.51425 -0.00611 0.01281 0.01185 115.54181 -66.90929 96.06613 -0.01894 0.00000 0.00000 0.00000 + C 1.46612 -0.16293 -0.57254 0.05334 -0.01138 -0.00734 298.19571 -226.31975 -348.54844 -0.01120 0.00000 0.00000 0.00000 + C 4.33481 -0.14801 -0.66157 -0.01054 -0.01102 0.01266 316.31417 265.53794 -120.80237 -0.01710 0.00000 0.00000 0.00000 + C 2.21916 1.06259 -0.63303 -0.04399 0.01396 0.01461 -552.42819 938.37199 -585.52074 0.00248 0.00000 0.00000 0.00000 + C 3.60810 1.08875 -0.62274 0.03136 -0.01840 -0.01276 -259.52146 -836.25205 -1279.73557 0.00867 0.00000 0.00000 0.00000 + C 6.99800 0.21011 10.51329 0.03794 -0.01592 0.01160 -636.46376 221.08243 -643.01896 0.01013 0.00000 0.00000 0.00000 + C 1.36057 0.15260 10.54242 -0.01493 0.02494 0.00060 20.79312 -523.88517 294.44945 0.02207 0.00000 0.00000 0.00000 + C 7.74153 1.42521 10.61692 0.01914 -0.00660 -0.02159 618.10201 558.37162 759.86487 -0.00472 0.00000 0.00000 0.00000 + C 0.68938 1.39806 10.53965 -0.04271 0.00253 0.02063 183.75314 -682.07151 -657.85112 -0.01694 0.00000 0.00000 0.00000 + C 1.50225 2.32853 -0.55614 -0.00811 -0.05917 -0.00450 -735.66684 -597.97140 733.63671 -0.00740 0.00000 0.00000 0.00000 + C 4.33844 2.30633 -0.66574 -0.00098 -0.00693 0.01179 -1043.47944 -367.75517 -670.55605 0.00067 0.00000 0.00000 0.00000 + C 2.24568 3.49618 -0.64230 -0.06435 0.04694 0.00598 632.80671 490.58699 -590.69944 0.00996 0.00000 0.00000 0.00000 + C 3.61847 3.52645 -0.68294 0.03873 0.00946 -0.00210 -742.74494 -907.64305 -311.89401 0.00993 0.00000 0.00000 0.00000 + C 7.02894 2.63443 10.55293 -0.00025 0.02496 0.02192 -340.67478 610.44563 135.11835 0.00292 0.00000 0.00000 0.00000 + C 1.38764 2.62629 10.64288 -0.03324 0.00967 -0.02444 64.11019 308.63850 -288.08471 0.00706 0.00000 0.00000 0.00000 + C 7.74208 3.90873 10.51753 -0.00548 -0.02962 0.00957 1134.46202 137.02540 549.42389 -0.01564 0.00000 0.00000 0.00000 + C 0.65736 3.86437 10.61211 -0.01975 -0.00930 -0.01199 451.70855 -571.80900 -45.60276 -0.00844 0.00000 0.00000 0.00000 +32 +time= 869.000 (fs) Energy= -186.54077 (Hartree) Temperature= 509.411 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.74267 -0.19101 -0.51591 -0.00745 0.03262 -0.01563 -686.32549 526.70492 472.89160 0.01012 0.00000 0.00000 0.00000 + C 0.07061 -0.18262 -0.49627 -0.00722 -0.03806 0.00852 -1062.70701 220.86904 -57.82579 0.00161 0.00000 0.00000 0.00000 + C 6.46002 1.03463 -0.46244 -0.00942 0.01310 0.00645 111.14070 -146.64965 806.37874 -0.00187 0.00000 0.00000 0.00000 + C 7.86475 1.00945 -0.33322 0.01103 0.01623 -0.03123 -512.89627 -255.88120 1645.63608 0.00255 0.00000 0.00000 0.00000 + C 2.74659 0.19434 10.50870 0.02711 0.00614 -0.00023 40.22056 -273.81556 -945.33181 0.01612 0.00000 0.00000 0.00000 + C 5.60523 0.16393 10.53520 -0.01666 -0.02309 0.00448 388.50359 530.13249 974.54388 0.01303 0.00000 0.00000 0.00000 + C 3.49404 1.39694 10.55655 -0.02996 0.03034 -0.00234 882.11506 -461.22334 -686.33917 -0.02262 0.00000 0.00000 0.00000 + C 4.89118 1.35960 10.65862 0.00111 0.02170 -0.01199 -443.45225 -552.32051 1211.43627 0.01748 0.00000 0.00000 0.00000 + C 5.76496 2.28613 -0.55525 -0.01778 -0.00282 -0.00644 881.09930 92.85757 -702.74290 -0.01211 0.00000 0.00000 0.00000 + C 0.05264 2.24372 -0.45926 0.01847 0.00810 0.00208 324.22368 102.12208 237.14172 -0.00129 0.00000 0.00000 0.00000 + C 6.44556 3.53865 -0.56703 0.02365 -0.05155 0.01337 -31.82164 -215.01188 -349.79226 0.00972 0.00000 0.00000 0.00000 + C -0.64196 3.44932 -0.52314 -0.00749 0.05431 0.00585 52.90108 880.80155 354.75918 -0.00459 0.00000 0.00000 0.00000 + C 2.76492 2.68628 10.49532 0.02895 -0.04516 0.01763 -297.15788 638.35839 -57.33021 0.00315 0.00000 0.00000 0.00000 + C 5.59747 2.59351 10.70979 0.00106 0.02501 -0.03748 299.43171 -653.78402 507.58427 -0.01152 0.00000 0.00000 0.00000 + C 3.44385 3.90903 10.46161 0.03935 -0.02745 0.01072 819.02880 912.71100 -586.48121 0.00880 0.00000 0.00000 0.00000 + C 4.88748 3.83204 10.51569 -0.00026 0.01274 0.01247 90.28217 -13.96075 144.97344 -0.02107 0.00000 0.00000 0.00000 + C 1.47130 -0.16566 -0.57633 0.04048 -0.00462 -0.00705 518.72197 -273.35704 -379.01622 -0.01472 0.00000 0.00000 0.00000 + C 4.33754 -0.14581 -0.66225 -0.01810 -0.01929 0.01069 272.73100 219.96675 -68.54188 -0.01690 0.00000 0.00000 0.00000 + C 2.21182 1.07255 -0.63828 -0.03773 -0.00122 0.01518 -734.28609 996.09831 -525.23651 0.00509 0.00000 0.00000 0.00000 + C 3.60680 1.07963 -0.63607 0.02676 -0.00853 -0.01035 -129.84551 -912.33702 -1332.58740 0.00996 0.00000 0.00000 0.00000 + C 6.99320 0.21166 10.50734 0.05312 -0.01318 0.01606 -479.58966 155.27021 -595.17576 0.00780 0.00000 0.00000 0.00000 + C 1.36016 0.14839 10.54539 -0.01175 0.02537 -0.00200 -40.92682 -420.77183 296.83875 0.02027 0.00000 0.00000 0.00000 + C 7.74850 1.43052 10.62363 0.00937 -0.01067 -0.02498 697.23333 531.09426 670.49265 -0.00503 0.00000 0.00000 0.00000 + C 0.68945 1.39134 10.53392 -0.04011 0.00978 0.02330 7.15494 -671.60071 -572.65031 -0.01794 0.00000 0.00000 0.00000 + C 1.49456 2.32010 -0.54899 0.00105 -0.04096 -0.00816 -769.18687 -842.61318 714.94374 -0.00673 0.00000 0.00000 0.00000 + C 4.32797 2.30237 -0.67196 0.01379 -0.00974 0.01175 -1047.53893 -396.39099 -621.89361 -0.00231 0.00000 0.00000 0.00000 + C 2.24935 3.50303 -0.64796 -0.07784 0.03398 0.00811 366.73519 684.65862 -566.06501 0.00932 0.00000 0.00000 0.00000 + C 3.61264 3.51777 -0.68615 0.04767 0.01855 -0.00260 -582.61965 -868.52410 -320.67194 0.01217 0.00000 0.00000 0.00000 + C 7.02553 2.64157 10.55519 0.00931 0.01793 0.02333 -341.69335 713.65112 225.64265 0.00348 0.00000 0.00000 0.00000 + C 1.38691 2.62977 10.63899 -0.02994 -0.00006 -0.02431 -73.33767 348.61263 -389.22725 0.00834 0.00000 0.00000 0.00000 + C 7.75320 3.90888 10.52342 -0.01983 -0.02590 0.00666 1111.81989 14.57429 588.90653 -0.01643 0.00000 0.00000 0.00000 + C 0.66106 3.85827 10.61115 -0.02074 -0.00336 -0.01087 370.04213 -610.24145 -95.26025 -0.00387 0.00000 0.00000 0.00000 +32 +time= 870.000 (fs) Energy= -186.53787 (Hartree) Temperature= 495.769 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.73550 -0.18440 -0.51183 0.00263 0.02122 -0.01596 -717.12585 661.52791 408.14782 0.00832 0.00000 0.00000 0.00000 + C 0.05968 -0.18199 -0.49650 0.00898 -0.03621 0.00996 -1092.54585 63.46206 -22.74152 0.00263 0.00000 0.00000 0.00000 + C 6.46074 1.03371 -0.45412 -0.01303 0.01564 0.00523 72.18754 -92.51651 832.93243 0.00221 0.00000 0.00000 0.00000 + C 7.86007 1.00756 -0.31805 0.01626 0.02143 -0.03410 -467.27989 -188.79197 1516.38354 0.00247 0.00000 0.00000 0.00000 + C 2.74812 0.19185 10.49924 0.02651 0.01176 0.00102 152.31598 -248.47170 -946.42867 0.01617 0.00000 0.00000 0.00000 + C 5.60842 0.16827 10.54513 -0.01994 -0.03079 0.00255 319.63641 434.64548 992.94843 0.01488 0.00000 0.00000 0.00000 + C 3.50163 1.39358 10.54959 -0.04313 0.03460 -0.00057 758.23132 -335.79297 -696.15136 -0.02273 0.00000 0.00000 0.00000 + C 4.88679 1.35498 10.67024 0.01061 0.02628 -0.01380 -438.88515 -462.62711 1161.71707 0.02029 0.00000 0.00000 0.00000 + C 5.77304 2.28694 -0.56254 -0.03006 -0.00579 -0.00486 807.59985 81.16874 -729.50021 -0.01339 0.00000 0.00000 0.00000 + C 0.05664 2.24507 -0.45680 0.00733 0.00827 0.00457 400.59808 135.56408 245.61903 -0.00423 0.00000 0.00000 0.00000 + C 6.44622 3.53437 -0.56997 0.01992 -0.03880 0.01470 65.93806 -428.18191 -294.62061 0.00874 0.00000 0.00000 0.00000 + C -0.64174 3.46037 -0.51936 -0.00759 0.04085 0.00477 21.94371 1105.32392 378.80170 -0.00309 0.00000 0.00000 0.00000 + C 2.76315 2.69080 10.49548 0.03553 -0.04552 0.01557 -177.47264 451.59503 15.41702 -0.00224 0.00000 0.00000 0.00000 + C 5.60051 2.58800 10.71332 -0.00473 0.03122 -0.03664 303.81372 -550.41437 352.49533 -0.01364 0.00000 0.00000 0.00000 + C 3.45367 3.91702 10.45618 0.02989 -0.03824 0.01169 981.73494 799.17675 -542.27899 0.01218 0.00000 0.00000 0.00000 + C 4.88838 3.83243 10.51766 0.00594 0.01217 0.01290 89.18610 38.69070 196.42254 -0.02184 0.00000 0.00000 0.00000 + C 1.47816 -0.16859 -0.58041 0.02516 0.00231 -0.00636 686.08708 -292.47532 -408.28313 -0.01729 0.00000 0.00000 0.00000 + C 4.33952 -0.14441 -0.66250 -0.02412 -0.02632 0.00846 197.89932 140.18366 -24.48109 -0.01514 0.00000 0.00000 0.00000 + C 2.20292 1.08246 -0.64291 -0.02720 -0.01761 0.01509 -890.26913 991.03989 -462.59640 0.00738 0.00000 0.00000 0.00000 + C 3.60661 1.07015 -0.64982 0.01922 0.00194 -0.00763 -19.21761 -947.63444 -1375.51937 0.01000 0.00000 0.00000 0.00000 + C 6.99060 0.21267 10.50205 0.06453 -0.01044 0.02020 -259.97698 100.73544 -528.88602 0.00493 0.00000 0.00000 0.00000 + C 1.35927 0.14523 10.54827 -0.00769 0.02446 -0.00448 -89.51495 -315.89856 288.44126 0.01749 0.00000 0.00000 0.00000 + C 7.75586 1.43539 10.62930 -0.00116 -0.01393 -0.02780 735.96318 486.93060 567.08092 -0.00510 0.00000 0.00000 0.00000 + C 0.68786 1.38503 10.52916 -0.03600 0.01667 0.02535 -158.66855 -631.17958 -476.43192 -0.01772 0.00000 0.00000 0.00000 + C 1.48691 2.30998 -0.54218 0.00851 -0.02090 -0.01152 -764.83178 -1012.00572 681.09621 -0.00500 0.00000 0.00000 0.00000 + C 4.31806 2.29800 -0.67770 0.02678 -0.01204 0.01129 -990.52432 -436.70377 -573.44780 -0.00466 0.00000 0.00000 0.00000 + C 2.24980 3.51128 -0.65328 -0.08394 0.02004 0.00985 44.91665 825.10885 -532.66018 0.00774 0.00000 0.00000 0.00000 + C 3.60879 3.50985 -0.68947 0.05106 0.02596 -0.00284 -385.51197 -791.85313 -331.56615 0.01331 0.00000 0.00000 0.00000 + C 7.02249 2.64945 10.55841 0.01809 0.00978 0.02423 -303.18764 787.76921 321.98622 0.00372 0.00000 0.00000 0.00000 + C 1.38494 2.63326 10.63409 -0.02454 -0.00976 -0.02391 -197.14816 348.34447 -489.88326 0.00897 0.00000 0.00000 0.00000 + C 7.76349 3.90795 10.52958 -0.03301 -0.02158 0.00378 1029.83861 -92.55031 616.30217 -0.01623 0.00000 0.00000 0.00000 + C 0.66390 3.85203 10.60975 -0.02082 0.00348 -0.00977 284.26995 -624.16942 -140.31500 0.00087 0.00000 0.00000 0.00000 +32 +time= 871.000 (fs) Energy= -186.53359 (Hartree) Temperature= 471.734 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.72844 -0.17690 -0.50841 0.01294 0.00854 -0.01603 -706.24309 749.22562 342.02963 0.00606 0.00000 0.00000 0.00000 + C 0.04913 -0.18285 -0.49632 0.02386 -0.03081 0.01125 -1055.42845 -86.25567 18.31690 0.00363 0.00000 0.00000 0.00000 + C 6.46092 1.03343 -0.44557 -0.01589 0.01755 0.00372 18.29786 -27.88786 854.41489 0.00623 0.00000 0.00000 0.00000 + C 7.85607 1.00656 -0.30430 0.02089 0.02528 -0.03665 -400.03163 -100.20119 1375.27924 0.00150 0.00000 0.00000 0.00000 + C 2.75073 0.18985 10.48982 0.02430 0.01587 0.00224 261.90502 -199.85046 -942.31823 0.01539 0.00000 0.00000 0.00000 + C 5.61079 0.17135 10.55516 -0.02051 -0.03579 0.00082 237.18203 307.32253 1003.35666 0.01570 0.00000 0.00000 0.00000 + C 3.50743 1.39166 10.54261 -0.05317 0.03715 0.00121 579.91815 -192.74443 -698.64519 -0.02161 0.00000 0.00000 0.00000 + C 4.88284 1.35144 10.68129 0.01933 0.02983 -0.01560 -395.01595 -353.98702 1104.51886 0.02211 0.00000 0.00000 0.00000 + C 5.77987 2.28751 -0.57004 -0.03975 -0.00899 -0.00296 683.31402 57.22143 -749.71850 -0.01378 0.00000 0.00000 0.00000 + C 0.06095 2.24677 -0.45416 -0.00435 0.00857 0.00683 430.90222 169.71640 264.40376 -0.00711 0.00000 0.00000 0.00000 + C 6.44770 3.52848 -0.57231 0.01488 -0.02369 0.01588 148.31790 -588.60690 -233.96866 0.00719 0.00000 0.00000 0.00000 + C -0.64183 3.47312 -0.51537 -0.00733 0.02453 0.00380 -9.41976 1274.21332 398.40951 -0.00111 0.00000 0.00000 0.00000 + C 2.76284 2.69343 10.49627 0.03901 -0.04423 0.01332 -30.57830 263.37996 79.66201 -0.00743 0.00000 0.00000 0.00000 + C 5.60335 2.58379 10.71532 -0.00950 0.03600 -0.03520 284.26640 -421.37558 200.87295 -0.01542 0.00000 0.00000 0.00000 + C 3.46472 3.92343 10.45124 0.01904 -0.04690 0.01265 1105.33289 641.04845 -494.07494 0.01513 0.00000 0.00000 0.00000 + C 4.88951 3.83332 10.52016 0.01206 0.01112 0.01311 113.74090 89.00255 249.63426 -0.02115 0.00000 0.00000 0.00000 + C 1.48606 -0.17141 -0.58476 0.00843 0.00930 -0.00525 790.09696 -282.94655 -434.68538 -0.01862 0.00000 0.00000 0.00000 + C 4.34050 -0.14410 -0.66239 -0.02836 -0.03194 0.00612 98.19528 31.33531 10.35481 -0.01209 0.00000 0.00000 0.00000 + C 2.19289 1.09164 -0.64691 -0.01331 -0.03429 0.01424 -1002.73834 918.22917 -400.34587 0.00919 0.00000 0.00000 0.00000 + C 3.60721 1.06075 -0.66390 0.00972 0.01230 -0.00471 60.23163 -939.62702 -1407.21165 0.00898 0.00000 0.00000 0.00000 + C 6.99067 0.21324 10.49760 0.07101 -0.00792 0.02396 6.81121 57.55177 -445.51282 0.00156 0.00000 0.00000 0.00000 + C 1.35805 0.14309 10.55097 -0.00313 0.02249 -0.00689 -121.32182 -214.77486 269.80838 0.01389 0.00000 0.00000 0.00000 + C 7.76317 1.43969 10.63382 -0.01172 -0.01636 -0.02983 731.18883 429.29967 452.02853 -0.00482 0.00000 0.00000 0.00000 + C 0.68479 1.37941 10.52544 -0.03046 0.02274 0.02669 -307.51787 -562.28614 -371.75299 -0.01633 0.00000 0.00000 0.00000 + C 1.47961 2.29900 -0.53585 0.01380 -0.00005 -0.01443 -729.63519 -1098.43103 633.35149 -0.00231 0.00000 0.00000 0.00000 + C 4.30927 2.29314 -0.68297 0.03749 -0.01343 0.01043 -879.80382 -486.52226 -526.87632 -0.00620 0.00000 0.00000 0.00000 + C 2.24678 3.52036 -0.65820 -0.08162 0.00563 0.01114 -302.13013 907.96369 -492.05655 0.00537 0.00000 0.00000 0.00000 + C 3.60704 3.50300 -0.69290 0.04856 0.03149 -0.00281 -174.38566 -684.53769 -343.44466 0.01308 0.00000 0.00000 0.00000 + C 7.02021 2.65773 10.56263 0.02533 0.00098 0.02460 -228.39719 828.16593 422.05143 0.00360 0.00000 0.00000 0.00000 + C 1.38195 2.63634 10.62820 -0.01735 -0.01879 -0.02324 -298.62287 307.95046 -588.85407 0.00892 0.00000 0.00000 0.00000 + C 7.77243 3.90613 10.53590 -0.04413 -0.01677 0.00111 893.35748 -181.78411 631.80818 -0.01508 0.00000 0.00000 0.00000 + C 0.66588 3.84593 10.60794 -0.02002 0.01072 -0.00875 198.21129 -609.80750 -180.83566 0.00555 0.00000 0.00000 0.00000 +32 +time= 872.000 (fs) Energy= -186.52857 (Hartree) Temperature= 440.532 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.72191 -0.16906 -0.50565 0.02239 -0.00422 -0.01581 -652.74436 784.52302 275.63613 0.00357 0.00000 0.00000 0.00000 + C 0.03956 -0.18499 -0.49567 0.03672 -0.02189 0.01248 -956.78918 -213.64679 64.73877 0.00458 0.00000 0.00000 0.00000 + C 6.46045 1.03387 -0.43687 -0.01767 0.01872 0.00190 -47.40016 44.66277 869.68131 0.00996 0.00000 0.00000 0.00000 + C 7.85294 1.00660 -0.29207 0.02451 0.02758 -0.03882 -313.67113 4.31053 1223.65455 -0.00041 0.00000 0.00000 0.00000 + C 2.75436 0.18851 10.48048 0.02084 0.01807 0.00351 362.37363 -134.25669 -933.16017 0.01391 0.00000 0.00000 0.00000 + C 5.61232 0.17294 10.56523 -0.01811 -0.03783 -0.00079 152.36662 159.34080 1006.66730 0.01547 0.00000 0.00000 0.00000 + C 3.51103 1.39126 10.53567 -0.05911 0.03809 0.00314 360.07015 -39.18346 -693.72676 -0.01940 0.00000 0.00000 0.00000 + C 4.87969 1.34913 10.69169 0.02622 0.03218 -0.01754 -315.11248 -230.65567 1039.91151 0.02274 0.00000 0.00000 0.00000 + C 5.78506 2.28771 -0.57766 -0.04675 -0.01202 -0.00080 518.97238 20.03340 -762.04928 -0.01344 0.00000 0.00000 0.00000 + C 0.06508 2.24882 -0.45123 -0.01564 0.00883 0.00882 412.89669 205.13188 292.56118 -0.00968 0.00000 0.00000 0.00000 + C 6.44980 3.52162 -0.57400 0.00911 -0.00785 0.01680 209.84275 -686.56689 -168.39356 0.00518 0.00000 0.00000 0.00000 + C -0.64223 3.48687 -0.51123 -0.00709 0.00619 0.00296 -39.71750 1375.60628 414.03502 0.00136 0.00000 0.00000 0.00000 + C 2.76415 2.69424 10.49762 0.03936 -0.04173 0.01090 130.70924 80.49781 134.63849 -0.01208 0.00000 0.00000 0.00000 + C 5.60580 2.58106 10.71588 -0.01274 0.03916 -0.03325 244.97038 -272.53303 55.22595 -0.01677 0.00000 0.00000 0.00000 + C 3.47657 3.92790 10.44682 0.00728 -0.05277 0.01355 1184.06460 447.12637 -441.86796 0.01743 0.00000 0.00000 0.00000 + C 4.89115 3.83467 10.52319 0.01768 0.00962 0.01310 163.60201 134.96549 303.74893 -0.01898 0.00000 0.00000 0.00000 + C 1.49431 -0.17386 -0.58932 -0.00872 0.01607 -0.00378 824.96707 -244.52310 -456.50178 -0.01853 0.00000 0.00000 0.00000 + C 4.34031 -0.14510 -0.66204 -0.03061 -0.03589 0.00377 -19.06311 -100.75609 35.55252 -0.00817 0.00000 0.00000 0.00000 + C 2.18231 1.09941 -0.65033 0.00252 -0.05000 0.01271 -1057.76129 776.42339 -341.56626 0.01038 0.00000 0.00000 0.00000 + C 3.60822 1.05187 -0.67816 -0.00051 0.02172 -0.00166 100.42513 -888.78068 -1426.77919 0.00720 0.00000 0.00000 0.00000 + C 6.99367 0.21349 10.49413 0.07193 -0.00578 0.02733 300.39726 24.78997 -346.53146 -0.00224 0.00000 0.00000 0.00000 + C 1.35671 0.14187 10.55338 0.00157 0.01975 -0.00924 -134.27594 -121.78809 241.20183 0.00973 0.00000 0.00000 0.00000 + C 7.77000 1.44330 10.63710 -0.02179 -0.01800 -0.03104 682.71104 361.64800 328.58245 -0.00410 0.00000 0.00000 0.00000 + C 0.68045 1.37472 10.52282 -0.02359 0.02765 0.02729 -433.47327 -468.29842 -261.52006 -0.01395 0.00000 0.00000 0.00000 + C 1.47289 2.28801 -0.53011 0.01679 0.02036 -0.01671 -672.59441 -1098.64281 573.60233 0.00097 0.00000 0.00000 0.00000 + C 4.30202 2.28771 -0.68781 0.04556 -0.01346 0.00924 -724.80492 -542.06216 -483.86411 -0.00693 0.00000 0.00000 0.00000 + C 2.24038 3.52967 -0.66267 -0.07140 -0.00904 0.01188 -639.59561 931.20327 -446.10384 0.00251 0.00000 0.00000 0.00000 + C 3.60731 3.49746 -0.69645 0.04082 0.03499 -0.00257 26.37322 -554.35239 -355.17455 0.01144 0.00000 0.00000 0.00000 + C 7.01897 2.66605 10.56787 0.03033 -0.00799 0.02442 -123.68104 832.21862 523.65879 0.00314 0.00000 0.00000 0.00000 + C 1.37825 2.63864 10.62135 -0.00900 -0.02640 -0.02225 -370.36050 230.23859 -685.05703 0.00822 0.00000 0.00000 0.00000 + C 7.77954 3.90362 10.54226 -0.05243 -0.01169 -0.00127 710.88395 -251.15239 636.29540 -0.01303 0.00000 0.00000 0.00000 + C 0.66704 3.84028 10.60577 -0.01851 0.01779 -0.00779 115.41881 -565.52153 -217.09646 0.00990 0.00000 0.00000 0.00000 +32 +time= 873.000 (fs) Energy= -186.52366 (Hartree) Temperature= 407.111 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.71631 -0.16139 -0.50355 0.03003 -0.01611 -0.01538 -560.16038 767.06554 210.20699 0.00104 0.00000 0.00000 0.00000 + C 0.03151 -0.18803 -0.49451 0.04719 -0.00994 0.01359 -804.95706 -304.19407 116.29066 0.00541 0.00000 0.00000 0.00000 + C 6.45924 1.03509 -0.42810 -0.01813 0.01895 -0.00011 -120.45082 122.05310 877.48997 0.01324 0.00000 0.00000 0.00000 + C 7.85081 1.00778 -0.28144 0.02676 0.02828 -0.04055 -212.31811 118.29495 1063.06871 -0.00310 0.00000 0.00000 0.00000 + C 2.75884 0.18792 10.47130 0.01650 0.01821 0.00480 448.55740 -59.58367 -918.72399 0.01187 0.00000 0.00000 0.00000 + C 5.61309 0.17297 10.57526 -0.01300 -0.03675 -0.00224 77.50316 2.89280 1003.34950 0.01432 0.00000 0.00000 0.00000 + C 3.51218 1.39245 10.52886 -0.06018 0.03742 0.00524 115.68580 118.25957 -680.80958 -0.01621 0.00000 0.00000 0.00000 + C 4.87762 1.34816 10.70136 0.03061 0.03324 -0.01970 -206.71225 -97.62963 967.31177 0.02203 0.00000 0.00000 0.00000 + C 5.78832 2.28742 -0.58531 -0.05113 -0.01443 0.00159 325.67475 -29.67627 -765.41004 -0.01256 0.00000 0.00000 0.00000 + C 0.06856 2.25124 -0.44794 -0.02569 0.00891 0.01044 348.21936 241.62456 328.95888 -0.01168 0.00000 0.00000 0.00000 + C 6.45227 3.51443 -0.57498 0.00306 0.00735 0.01747 247.49457 -719.06140 -98.97980 0.00287 0.00000 0.00000 0.00000 + C -0.64292 3.50088 -0.50697 -0.00724 -0.01305 0.00228 -69.02045 1401.17207 426.21901 0.00423 0.00000 0.00000 0.00000 + C 2.76708 2.69332 10.49941 0.03681 -0.03828 0.00831 293.44062 -92.07248 179.62193 -0.01589 0.00000 0.00000 0.00000 + C 5.60773 2.57996 10.71505 -0.01415 0.04061 -0.03083 192.31756 -110.66536 -82.31567 -0.01760 0.00000 0.00000 0.00000 + C 3.48871 3.93019 10.44296 -0.00471 -0.05553 0.01441 1214.18469 228.91795 -385.90332 0.01883 0.00000 0.00000 0.00000 + C 4.89352 3.83642 10.52677 0.02235 0.00769 0.01280 236.70942 174.69431 357.83343 -0.01541 0.00000 0.00000 0.00000 + C 1.50220 -0.17564 -0.59405 -0.02544 0.02229 -0.00202 788.89854 -178.10346 -472.17707 -0.01699 0.00000 0.00000 0.00000 + C 4.33885 -0.14759 -0.66153 -0.03074 -0.03786 0.00154 -145.61393 -249.15263 51.08742 -0.00380 0.00000 0.00000 0.00000 + C 2.17184 1.10510 -0.65322 0.01862 -0.06318 0.01060 -1047.32129 569.67422 -289.06484 0.01094 0.00000 0.00000 0.00000 + C 3.60920 1.04388 -0.69250 -0.01028 0.02934 0.00149 98.33794 -798.99678 -1433.70058 0.00498 0.00000 0.00000 0.00000 + C 6.99965 0.21350 10.49180 0.06740 -0.00419 0.03028 597.81681 0.86140 -233.58149 -0.00629 0.00000 0.00000 0.00000 + C 1.35543 0.14147 10.55541 0.00598 0.01661 -0.01145 -127.77277 -40.15754 202.94637 0.00531 0.00000 0.00000 0.00000 + C 7.77593 1.44617 10.63911 -0.03078 -0.01886 -0.03128 592.61334 287.19142 200.19552 -0.00294 0.00000 0.00000 0.00000 + C 0.67514 1.37118 10.52134 -0.01552 0.03114 0.02713 -531.01461 -353.98886 -148.75086 -0.01078 0.00000 0.00000 0.00000 + C 1.46685 2.27787 -0.52507 0.01786 0.03895 -0.01836 -603.18114 -1014.49557 504.46377 0.00431 0.00000 0.00000 0.00000 + C 4.29665 2.28174 -0.69226 0.05085 -0.01188 0.00777 -536.43898 -597.72454 -445.72830 -0.00699 0.00000 0.00000 0.00000 + C 2.23103 3.53861 -0.66664 -0.05502 -0.02373 0.01207 -934.80027 893.78226 -397.06590 -0.00050 0.00000 0.00000 0.00000 + C 3.60926 3.49336 -0.70011 0.02938 0.03622 -0.00217 195.16124 -409.69926 -365.88257 0.00861 0.00000 0.00000 0.00000 + C 7.01899 2.67404 10.57411 0.03264 -0.01680 0.02370 1.70211 799.16424 624.56178 0.00238 0.00000 0.00000 0.00000 + C 1.37417 2.63985 10.61358 -0.00032 -0.03198 -0.02099 -407.55227 121.05463 -777.11410 0.00691 0.00000 0.00000 0.00000 + C 7.78448 3.90063 10.54857 -0.05722 -0.00639 -0.00325 494.11377 -299.49496 630.98125 -0.01018 0.00000 0.00000 0.00000 + C 0.66742 3.83536 10.60328 -0.01638 0.02393 -0.00693 38.88325 -492.00652 -249.37886 0.01366 0.00000 0.00000 0.00000 +32 +time= 874.000 (fs) Energy= -186.51979 (Hartree) Temperature= 377.438 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.71195 -0.15438 -0.50208 0.03516 -0.02656 -0.01474 -435.99574 700.43412 146.58295 -0.00140 0.00000 0.00000 0.00000 + C 0.02541 -0.19148 -0.49278 0.05497 0.00402 0.01456 -609.87960 -345.33033 172.45369 0.00599 0.00000 0.00000 0.00000 + C 6.45729 1.03710 -0.41933 -0.01721 0.01820 -0.00223 -195.40918 200.36099 877.01815 0.01593 0.00000 0.00000 0.00000 + C 7.84980 1.01013 -0.27248 0.02742 0.02746 -0.04179 -101.69478 235.19037 895.39245 -0.00631 0.00000 0.00000 0.00000 + C 2.76401 0.18807 10.46231 0.01160 0.01635 0.00616 516.74822 15.66764 -898.90191 0.00942 0.00000 0.00000 0.00000 + C 5.61333 0.17148 10.58520 -0.00582 -0.03261 -0.00358 23.72919 -149.06630 994.05057 0.01238 0.00000 0.00000 0.00000 + C 3.51085 1.39518 10.52227 -0.05622 0.03508 0.00757 -133.15310 272.96034 -659.18242 -0.01218 0.00000 0.00000 0.00000 + C 4.87682 1.34855 10.71022 0.03212 0.03298 -0.02218 -80.17070 39.77854 885.84207 0.01986 0.00000 0.00000 0.00000 + C 5.78946 2.28652 -0.59290 -0.05290 -0.01577 0.00407 114.27791 -89.35263 -758.86850 -0.01128 0.00000 0.00000 0.00000 + C 0.07098 2.25402 -0.44422 -0.03364 0.00881 0.01159 241.98116 278.44430 372.09351 -0.01290 0.00000 0.00000 0.00000 + C 6.45487 3.50754 -0.57525 -0.00296 0.02081 0.01780 260.12457 -688.68201 -26.76942 0.00041 0.00000 0.00000 0.00000 + C -0.64391 3.51436 -0.50261 -0.00784 -0.03187 0.00182 -98.95186 1347.18996 435.60215 0.00734 0.00000 0.00000 0.00000 + C 2.77154 2.69081 10.50155 0.03166 -0.03397 0.00561 445.61917 -250.35190 213.95725 -0.01858 0.00000 0.00000 0.00000 + C 5.60906 2.58053 10.71296 -0.01352 0.04025 -0.02797 133.80825 57.22294 -209.80310 -0.01784 0.00000 0.00000 0.00000 + C 3.50065 3.93019 10.43970 -0.01624 -0.05513 0.01515 1194.70349 -0.69566 -326.36176 0.01909 0.00000 0.00000 0.00000 + C 4.89681 3.83848 10.53088 0.02548 0.00541 0.01222 329.10212 206.47095 410.72204 -0.01064 0.00000 0.00000 0.00000 + C 1.50904 -0.17650 -0.59885 -0.04085 0.02740 -0.00007 683.71165 -85.95494 -480.57389 -0.01408 0.00000 0.00000 0.00000 + C 4.33613 -0.15165 -0.66095 -0.02874 -0.03742 -0.00056 -272.72677 -405.70711 57.39934 0.00060 0.00000 0.00000 0.00000 + C 2.16214 1.10819 -0.65567 0.03324 -0.07210 0.00820 -970.35148 308.44258 -245.27343 0.01092 0.00000 0.00000 0.00000 + C 3.60976 1.03710 -0.70678 -0.01854 0.03450 0.00465 55.80700 -677.69142 -1427.55461 0.00258 0.00000 0.00000 0.00000 + C 7.00842 0.21334 10.49071 0.05797 -0.00316 0.03276 876.47548 -16.49599 -108.43188 -0.01033 0.00000 0.00000 0.00000 + C 1.35440 0.14175 10.55697 0.00976 0.01339 -0.01347 -103.05447 28.47480 155.58850 0.00094 0.00000 0.00000 0.00000 + C 7.78058 1.44827 10.63981 -0.03812 -0.01898 -0.03067 465.34811 209.17279 70.81560 -0.00137 0.00000 0.00000 0.00000 + C 0.66919 1.36893 10.52097 -0.00665 0.03304 0.02629 -595.18905 -225.26806 -36.61278 -0.00712 0.00000 0.00000 0.00000 + C 1.46156 2.26933 -0.52078 0.01768 0.05418 -0.01949 -529.36412 -853.49228 428.53253 0.00713 0.00000 0.00000 0.00000 + C 4.29339 2.27527 -0.69640 0.05318 -0.00865 0.00612 -326.22191 -646.87748 -413.63784 -0.00655 0.00000 0.00000 0.00000 + C 2.21941 3.54656 -0.67011 -0.03500 -0.03779 0.01179 -1162.31300 795.66631 -347.20787 -0.00339 0.00000 0.00000 0.00000 + C 3.61242 3.49076 -0.70386 0.01606 0.03497 -0.00165 316.60717 -259.98839 -374.87093 0.00502 0.00000 0.00000 0.00000 + C 7.02036 2.68134 10.58134 0.03199 -0.02517 0.02247 136.63411 729.69949 722.50712 0.00139 0.00000 0.00000 0.00000 + C 1.37009 2.63974 10.60494 0.00785 -0.03493 -0.01934 -408.87655 -11.19545 -863.92001 0.00511 0.00000 0.00000 0.00000 + C 7.78705 3.89737 10.55475 -0.05808 -0.00104 -0.00481 257.51108 -325.93393 617.49177 -0.00669 0.00000 0.00000 0.00000 + C 0.66714 3.83142 10.60050 -0.01375 0.02853 -0.00619 -28.83639 -393.09224 -278.07933 0.01656 0.00000 0.00000 0.00000 +32 +time= 875.000 (fs) Energy= -186.51780 (Hartree) Temperature= 357.529 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.70904 -0.14848 -0.50123 0.03748 -0.03518 -0.01397 -290.61798 590.57807 85.62174 -0.00363 0.00000 0.00000 0.00000 + C 0.02159 -0.19477 -0.49046 0.05992 0.01849 0.01527 -382.59843 -328.74829 232.62376 0.00618 0.00000 0.00000 0.00000 + C 6.45463 1.03985 -0.41065 -0.01492 0.01639 -0.00443 -266.56103 275.59234 867.79894 0.01791 0.00000 0.00000 0.00000 + C 7.84991 1.01362 -0.26526 0.02637 0.02537 -0.04249 11.67302 348.67912 722.60807 -0.00963 0.00000 0.00000 0.00000 + C 2.76966 0.18891 10.45357 0.00644 0.01274 0.00759 564.71646 83.25645 -873.46453 0.00670 0.00000 0.00000 0.00000 + C 5.61333 0.16864 10.59499 0.00252 -0.02557 -0.00479 -0.33727 -283.91677 979.23270 0.00984 0.00000 0.00000 0.00000 + C 3.50720 1.39936 10.51599 -0.04752 0.03092 0.01012 -365.61566 417.97267 -627.88432 -0.00745 0.00000 0.00000 0.00000 + C 4.87735 1.35031 10.71816 0.03093 0.03143 -0.02494 52.62931 176.11975 794.13338 0.01622 0.00000 0.00000 0.00000 + C 5.78842 2.28498 -0.60032 -0.05217 -0.01580 0.00667 -104.44493 -154.60177 -742.04279 -0.00970 0.00000 0.00000 0.00000 + C 0.07201 2.25717 -0.44002 -0.03890 0.00850 0.01223 102.88478 314.84380 420.00144 -0.01314 0.00000 0.00000 0.00000 + C 6.45735 3.50151 -0.57478 -0.00881 0.03166 0.01779 247.87544 -602.67517 46.82787 -0.00204 0.00000 0.00000 0.00000 + C -0.64522 3.52651 -0.49818 -0.00865 -0.04873 0.00156 -131.37971 1215.40500 443.10745 0.01045 0.00000 0.00000 0.00000 + C 2.77730 2.68691 10.50393 0.02434 -0.02869 0.00280 576.49449 -390.81763 237.12533 -0.01992 0.00000 0.00000 0.00000 + C 5.60984 2.58276 10.70970 -0.01096 0.03809 -0.02470 77.88625 223.61977 -325.45499 -0.01744 0.00000 0.00000 0.00000 + C 3.51193 3.92790 10.43706 -0.02655 -0.05181 0.01579 1127.56516 -228.67127 -263.73159 0.01806 0.00000 0.00000 0.00000 + C 4.90115 3.84077 10.53549 0.02666 0.00285 0.01129 434.44771 228.82522 461.22454 -0.00493 0.00000 0.00000 0.00000 + C 1.51419 -0.17623 -0.60366 -0.05403 0.03056 0.00199 514.79321 27.30531 -480.85706 -0.00999 0.00000 0.00000 0.00000 + C 4.33221 -0.15726 -0.66040 -0.02477 -0.03428 -0.00247 -391.56901 -560.44964 55.07753 0.00473 0.00000 0.00000 0.00000 + C 2.15381 1.10829 -0.65779 0.04491 -0.07514 0.00579 -832.92768 10.33044 -211.38799 0.01042 0.00000 0.00000 0.00000 + C 3.60955 1.03175 -0.72086 -0.02454 0.03667 0.00784 -20.83965 -535.09014 -1408.32666 0.00021 0.00000 0.00000 0.00000 + C 7.01958 0.21304 10.49098 0.04458 -0.00271 0.03466 1116.15483 -29.59634 26.99129 -0.01401 0.00000 0.00000 0.00000 + C 1.35378 0.14259 10.55797 0.01266 0.01039 -0.01524 -62.70978 83.78843 99.88873 -0.00307 0.00000 0.00000 0.00000 + C 7.78366 1.44957 10.63925 -0.04325 -0.01835 -0.02916 307.74554 130.68741 -56.00847 0.00047 0.00000 0.00000 0.00000 + C 0.66296 1.36804 10.52169 0.00252 0.03326 0.02478 -622.70809 -88.70429 72.07633 -0.00325 0.00000 0.00000 0.00000 + C 1.45700 2.26304 -0.51731 0.01704 0.06472 -0.02030 -456.29153 -629.51896 347.92881 0.00892 0.00000 0.00000 0.00000 + C 4.29233 2.26844 -0.70028 0.05255 -0.00395 0.00432 -106.37002 -682.68123 -388.34735 -0.00582 0.00000 0.00000 0.00000 + C 2.20634 3.55296 -0.67309 -0.01400 -0.05027 0.01114 -1307.01427 639.38482 -298.48001 -0.00605 0.00000 0.00000 0.00000 + C 3.61626 3.48961 -0.70768 0.00254 0.03114 -0.00112 383.00866 -115.43744 -381.71753 0.00119 0.00000 0.00000 0.00000 + C 7.02305 2.68760 10.58949 0.02851 -0.03282 0.02073 268.88626 625.60425 815.37906 0.00021 0.00000 0.00000 0.00000 + C 1.36632 2.63818 10.59550 0.01472 -0.03486 -0.01734 -376.43765 -155.65826 -943.88516 0.00292 0.00000 0.00000 0.00000 + C 7.78723 3.89406 10.56072 -0.05484 0.00408 -0.00589 17.37444 -330.27982 597.60920 -0.00271 0.00000 0.00000 0.00000 + C 0.66628 3.82867 10.59746 -0.01078 0.03106 -0.00559 -85.71286 -275.14582 -303.66771 0.01837 0.00000 0.00000 0.00000 +32 +time= 876.000 (fs) Energy= -186.51820 (Hartree) Temperature= 352.060 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.70769 -0.14403 -0.50095 0.03707 -0.04174 -0.01309 -135.66362 445.09622 27.86188 -0.00559 0.00000 0.00000 0.00000 + C 0.02024 -0.19729 -0.48750 0.06167 0.03161 0.01567 -134.86064 -252.31723 295.76599 0.00587 0.00000 0.00000 0.00000 + C 6.45134 1.04329 -0.40216 -0.01155 0.01353 -0.00666 -328.22927 343.35383 849.50179 0.01907 0.00000 0.00000 0.00000 + C 7.85112 1.01816 -0.25979 0.02363 0.02226 -0.04261 120.70267 453.56948 546.95965 -0.01263 0.00000 0.00000 0.00000 + C 2.77557 0.19026 10.44515 0.00126 0.00782 0.00908 591.33373 135.92644 -842.07742 0.00379 0.00000 0.00000 0.00000 + C 5.61343 0.16474 10.60459 0.01112 -0.01608 -0.00586 10.06657 -389.67166 959.41937 0.00690 0.00000 0.00000 0.00000 + C 3.50157 1.40481 10.51013 -0.03477 0.02469 0.01279 -562.08694 545.78632 -586.03670 -0.00218 0.00000 0.00000 0.00000 + C 4.87915 1.35338 10.72507 0.02753 0.02875 -0.02792 180.52245 306.06411 691.03264 0.01124 0.00000 0.00000 0.00000 + C 5.78522 2.28278 -0.60747 -0.04899 -0.01431 0.00932 -320.13051 -219.93203 -714.46042 -0.00791 0.00000 0.00000 0.00000 + C 0.07143 2.26067 -0.43532 -0.04105 0.00812 0.01232 -57.95320 349.97662 470.57610 -0.01226 0.00000 0.00000 0.00000 + C 6.45947 3.49679 -0.57358 -0.01435 0.03949 0.01740 211.43459 -471.80265 120.39357 -0.00429 0.00000 0.00000 0.00000 + C -0.64690 3.53665 -0.49369 -0.00921 -0.06200 0.00151 -167.15173 1013.90935 449.55582 0.01317 0.00000 0.00000 0.00000 + C 2.78407 2.68181 10.50641 0.01531 -0.02239 -0.00007 677.12253 -509.46588 248.71793 -0.01975 0.00000 0.00000 0.00000 + C 5.61017 2.58658 10.70543 -0.00667 0.03421 -0.02106 32.58376 381.09602 -427.58572 -0.01636 0.00000 0.00000 0.00000 + C 3.52211 3.92347 10.43508 -0.03484 -0.04596 0.01628 1017.80721 -442.91248 -198.45695 0.01568 0.00000 0.00000 0.00000 + C 4.90660 3.84318 10.54057 0.02537 0.00025 0.01003 544.66342 240.58536 507.93491 0.00137 0.00000 0.00000 0.00000 + C 1.51710 -0.17469 -0.60839 -0.06410 0.03075 0.00404 291.42335 153.64415 -472.60728 -0.00502 0.00000 0.00000 0.00000 + C 4.32727 -0.16428 -0.65995 -0.01916 -0.02828 -0.00418 -493.98568 -702.18906 44.88171 0.00839 0.00000 0.00000 0.00000 + C 2.14733 1.10529 -0.65966 0.05265 -0.07144 0.00365 -647.24655 -300.37122 -187.45806 0.00961 0.00000 0.00000 0.00000 + C 3.60833 1.02791 -0.73462 -0.02787 0.03583 0.01104 -122.29951 -383.48658 -1375.91825 -0.00201 0.00000 0.00000 0.00000 + C 7.03258 0.21263 10.49268 0.02836 -0.00280 0.03596 1300.46222 -40.83835 170.31632 -0.01697 0.00000 0.00000 0.00000 + C 1.35367 0.14386 10.55833 0.01453 0.00781 -0.01674 -10.37115 126.72548 36.87180 -0.00648 0.00000 0.00000 0.00000 + C 7.78495 1.45012 10.63749 -0.04570 -0.01698 -0.02688 128.92444 54.79613 -176.55762 0.00239 0.00000 0.00000 0.00000 + C 0.65684 1.36853 10.52344 0.01140 0.03182 0.02271 -612.27389 48.79614 174.54308 0.00053 0.00000 0.00000 0.00000 + C 1.45314 2.25942 -0.51467 0.01658 0.06958 -0.02094 -385.83559 -361.93916 264.00871 0.00939 0.00000 0.00000 0.00000 + C 4.29344 2.26145 -0.70399 0.04898 0.00183 0.00244 110.89033 -699.04842 -370.48127 -0.00498 0.00000 0.00000 0.00000 + C 2.19269 3.55727 -0.67562 0.00569 -0.05990 0.01026 -1364.89381 431.50162 -252.41986 -0.00844 0.00000 0.00000 0.00000 + C 3.62019 3.48974 -0.71154 -0.00999 0.02479 -0.00056 393.52627 13.28412 -386.35510 -0.00236 0.00000 0.00000 0.00000 + C 7.02691 2.69250 10.59850 0.02243 -0.03944 0.01847 386.75292 489.89523 901.10445 -0.00109 0.00000 0.00000 0.00000 + C 1.36317 2.63518 10.58535 0.01985 -0.03164 -0.01494 -315.58538 -299.82556 -1015.55226 0.00048 0.00000 0.00000 0.00000 + C 7.78513 3.89093 10.56646 -0.04766 0.00872 -0.00656 -209.37369 -313.44017 573.27729 0.00153 0.00000 0.00000 0.00000 + C 0.66498 3.82721 10.59419 -0.00751 0.03129 -0.00516 -130.27528 -146.76614 -326.75609 0.01893 0.00000 0.00000 0.00000 +32 +time= 877.000 (fs) Energy= -186.52094 (Hartree) Temperature= 362.714 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.70786 -0.14130 -0.50121 0.03425 -0.04609 -0.01211 17.60733 272.47838 -26.23408 -0.00724 0.00000 0.00000 0.00000 + C 0.02144 -0.19851 -0.48389 0.05981 0.04168 0.01574 120.10874 -121.63312 360.60429 0.00502 0.00000 0.00000 0.00000 + C 6.44758 1.04728 -0.39394 -0.00742 0.00967 -0.00890 -375.97013 399.27252 821.99611 0.01930 0.00000 0.00000 0.00000 + C 7.85331 1.02361 -0.25608 0.01940 0.01836 -0.04211 218.40706 545.57719 370.84029 -0.01492 0.00000 0.00000 0.00000 + C 2.78154 0.19195 10.43711 -0.00369 0.00200 0.01065 596.53310 168.23109 -804.50523 0.00076 0.00000 0.00000 0.00000 + C 5.61399 0.16018 10.61394 0.01912 -0.00477 -0.00674 56.03424 -456.18139 935.23297 0.00371 0.00000 0.00000 0.00000 + C 3.49452 1.41129 10.50480 -0.01904 0.01625 0.01539 -705.82827 647.84891 -533.12515 0.00339 0.00000 0.00000 0.00000 + C 4.88209 1.35762 10.73083 0.02264 0.02515 -0.03089 294.36487 424.92157 575.62165 0.00517 0.00000 0.00000 0.00000 + C 5.77999 2.27999 -0.61423 -0.04347 -0.01140 0.01201 -522.67835 -279.14167 -675.88772 -0.00595 0.00000 0.00000 0.00000 + C 0.06916 2.26450 -0.43010 -0.04003 0.00775 0.01180 -227.67857 383.53718 521.53075 -0.01022 0.00000 0.00000 0.00000 + C 6.46099 3.49371 -0.57166 -0.01942 0.04407 0.01667 152.09535 -308.56879 192.38541 -0.00615 0.00000 0.00000 0.00000 + C -0.64895 3.54422 -0.48913 -0.00896 -0.07023 0.00168 -205.24709 757.52319 455.82140 0.01512 0.00000 0.00000 0.00000 + C 2.79148 2.67579 10.50890 0.00495 -0.01492 -0.00292 740.41111 -602.07388 248.46875 -0.01801 0.00000 0.00000 0.00000 + C 5.61022 2.59180 10.70028 -0.00110 0.02870 -0.01709 4.98665 522.50060 -514.61949 -0.01457 0.00000 0.00000 0.00000 + C 3.53084 3.91714 10.43377 -0.04055 -0.03807 0.01664 873.75962 -632.97570 -131.11129 0.01203 0.00000 0.00000 0.00000 + C 4.91309 3.84559 10.54606 0.02150 -0.00224 0.00843 649.55842 241.61058 549.45591 0.00786 0.00000 0.00000 0.00000 + C 1.51737 -0.17188 -0.61294 -0.07025 0.02718 0.00595 26.40324 280.77112 -455.88800 0.00043 0.00000 0.00000 0.00000 + C 4.32154 -0.17247 -0.65968 -0.01230 -0.01958 -0.00573 -573.21819 -819.13367 27.65336 0.01147 0.00000 0.00000 0.00000 + C 2.14304 1.09933 -0.66138 0.05608 -0.06092 0.00199 -429.55447 -595.76812 -172.34390 0.00866 0.00000 0.00000 0.00000 + C 3.60595 1.02556 -0.74792 -0.02833 0.03215 0.01429 -237.53210 -235.36268 -1330.25594 -0.00404 0.00000 0.00000 0.00000 + C 7.04676 0.21211 10.49587 0.01044 -0.00335 0.03652 1417.73512 -52.44193 319.01916 -0.01887 0.00000 0.00000 0.00000 + C 1.35417 0.14545 10.55801 0.01533 0.00573 -0.01791 49.72116 158.98729 -32.31700 -0.00908 0.00000 0.00000 0.00000 + C 7.78435 1.44997 10.63461 -0.04500 -0.01492 -0.02393 -60.00868 -15.42527 -287.66874 0.00423 0.00000 0.00000 0.00000 + C 0.65119 1.37034 10.52612 0.01924 0.02886 0.02014 -565.16121 180.35051 268.46852 0.00396 0.00000 0.00000 0.00000 + C 1.44997 2.25868 -0.51289 0.01656 0.06851 -0.02151 -317.27681 -74.28512 177.46236 0.00850 0.00000 0.00000 0.00000 + C 4.29657 2.25454 -0.70759 0.04256 0.00815 0.00055 313.39796 -691.49066 -360.35795 -0.00414 0.00000 0.00000 0.00000 + C 2.17928 3.55911 -0.67772 0.02237 -0.06541 0.00922 -1341.35644 183.82746 -209.98143 -0.01064 0.00000 0.00000 0.00000 + C 3.62371 3.49090 -0.71543 -0.02085 0.01625 -0.00005 352.20694 115.74154 -388.63522 -0.00520 0.00000 0.00000 0.00000 + C 7.03171 2.69576 10.60828 0.01434 -0.04468 0.01572 479.46946 326.80058 977.51892 -0.00244 0.00000 0.00000 0.00000 + C 1.36083 2.63088 10.57457 0.02295 -0.02549 -0.01217 -233.51863 -430.66805 -1077.29917 -0.00207 0.00000 0.00000 0.00000 + C 7.78107 3.88816 10.57192 -0.03706 0.01251 -0.00684 -406.42998 -277.39249 546.18808 0.00574 0.00000 0.00000 0.00000 + C 0.66336 3.82703 10.59071 -0.00411 0.02925 -0.00489 -161.34141 -17.43718 -348.03762 0.01820 0.00000 0.00000 0.00000 +32 +time= 878.000 (fs) Energy= -186.52532 (Hartree) Temperature= 387.007 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.70946 -0.14048 -0.50197 0.02953 -0.04806 -0.01099 159.23510 81.91584 -76.25737 -0.00853 0.00000 0.00000 0.00000 + C 0.02512 -0.19800 -0.47963 0.05409 0.04731 0.01542 367.39530 50.69279 425.71823 0.00366 0.00000 0.00000 0.00000 + C 6.44352 1.05167 -0.38608 -0.00293 0.00494 -0.01120 -406.64231 439.21642 785.23265 0.01850 0.00000 0.00000 0.00000 + C 7.85629 1.02983 -0.25411 0.01394 0.01387 -0.04095 298.60410 621.45554 196.77489 -0.01623 0.00000 0.00000 0.00000 + C 2.78735 0.19371 10.42950 -0.00821 -0.00403 0.01226 581.29883 176.49922 -760.42207 -0.00235 0.00000 0.00000 0.00000 + C 5.61534 0.15542 10.62301 0.02579 0.00753 -0.00745 135.09835 -475.92411 907.40201 0.00041 0.00000 0.00000 0.00000 + C 3.48667 1.41844 10.50010 -0.00153 0.00563 0.01777 -784.53445 715.02739 -469.44431 0.00902 0.00000 0.00000 0.00000 + C 4.88597 1.36291 10.73530 0.01702 0.02081 -0.03368 387.99302 528.86601 447.97189 -0.00163 0.00000 0.00000 0.00000 + C 5.77297 2.27672 -0.62049 -0.03569 -0.00729 0.01472 -702.41028 -326.31382 -626.17252 -0.00380 0.00000 0.00000 0.00000 + C 0.06522 2.26866 -0.42440 -0.03595 0.00747 0.01068 -393.17457 415.55544 570.35134 -0.00712 0.00000 0.00000 0.00000 + C 6.46171 3.49244 -0.56904 -0.02378 0.04544 0.01563 71.79982 -126.37447 261.37272 -0.00748 0.00000 0.00000 0.00000 + C 7.86863 3.54890 -0.48450 -0.00747 -0.07246 0.00205 -242.29199 467.15431 462.81503 0.01598 0.00000 0.00000 0.00000 + C 2.79909 2.66915 10.51126 -0.00625 -0.00633 -0.00566 760.88477 -663.78147 236.45063 -0.01477 0.00000 0.00000 0.00000 + C 5.61022 2.59821 10.69443 0.00529 0.02169 -0.01283 0.43428 641.14903 -585.23177 -0.01209 0.00000 0.00000 0.00000 + C 3.53791 3.90924 10.43314 -0.04334 -0.02863 0.01688 706.11887 -790.38053 -62.26468 0.00733 0.00000 0.00000 0.00000 + C 4.92048 3.84792 10.55191 0.01515 -0.00427 0.00652 738.44931 232.32776 584.37985 0.01412 0.00000 0.00000 0.00000 + C 1.51473 -0.16795 -0.61726 -0.07196 0.01953 0.00763 -264.05685 393.12338 -431.24933 0.00589 0.00000 0.00000 0.00000 + C 4.31530 -0.18147 -0.65964 -0.00469 -0.00868 -0.00718 -624.09010 -900.10296 4.02550 0.01389 0.00000 0.00000 0.00000 + C 2.14106 1.09085 -0.66302 0.05535 -0.04462 0.00086 -197.67672 -847.65152 -164.05020 0.00776 0.00000 0.00000 0.00000 + C 3.60240 1.02453 -0.76063 -0.02600 0.02619 0.01756 -354.66961 -102.45732 -1271.12366 -0.00587 0.00000 0.00000 0.00000 + C 7.06137 0.21144 10.50057 -0.00814 -0.00418 0.03637 1460.90644 -66.31464 470.06613 -0.01945 0.00000 0.00000 0.00000 + C 1.35530 0.14727 10.55695 0.01511 0.00417 -0.01873 113.09565 182.67441 -106.33063 -0.01079 0.00000 0.00000 0.00000 + C 7.78189 1.44920 10.63075 -0.04093 -0.01226 -0.02042 -246.04030 -77.13320 -386.57197 0.00582 0.00000 0.00000 0.00000 + C 0.64633 1.37333 10.52964 0.02544 0.02450 0.01721 -485.60107 299.65188 351.80525 0.00681 0.00000 0.00000 0.00000 + C 1.44748 2.26077 -0.51200 0.01686 0.06195 -0.02195 -248.79547 208.94820 88.58396 0.00647 0.00000 0.00000 0.00000 + C 4.30146 2.24796 -0.71117 0.03338 0.01434 -0.00130 489.37711 -657.82093 -358.01167 -0.00332 0.00000 0.00000 0.00000 + C 2.16679 3.55824 -0.67944 0.03507 -0.06593 0.00812 -1248.85085 -86.64997 -171.79316 -0.01263 0.00000 0.00000 0.00000 + C 3.62637 3.49273 -0.71932 -0.02965 0.00608 0.00040 265.99699 182.89029 -388.79906 -0.00718 0.00000 0.00000 0.00000 + C 7.03710 2.69718 10.61870 0.00504 -0.04807 0.01251 538.77809 142.03618 1042.57694 -0.00378 0.00000 0.00000 0.00000 + C 1.35944 2.62552 10.56330 0.02413 -0.01681 -0.00904 -138.61762 -536.07838 -1127.54451 -0.00455 0.00000 0.00000 0.00000 + C 7.77547 3.88590 10.57710 -0.02390 0.01502 -0.00680 -559.67075 -225.68710 517.95986 0.00963 0.00000 0.00000 0.00000 + C 0.66158 3.82807 10.58703 -0.00074 0.02532 -0.00479 -178.34308 103.48632 -368.21997 0.01626 0.00000 0.00000 0.00000 +32 +time= 879.000 (fs) Energy= -186.53012 (Hartree) Temperature= 418.351 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.71227 -0.14165 -0.50319 0.02345 -0.04745 -0.00975 281.32525 -116.79774 -121.63351 -0.00941 0.00000 0.00000 0.00000 + C 0.03103 -0.19554 -0.47474 0.04436 0.04798 0.01470 591.04613 246.26482 489.52225 0.00193 0.00000 0.00000 0.00000 + C 6.43933 1.05627 -0.37869 0.00156 -0.00044 -0.01351 -418.76869 459.63468 738.98051 0.01664 0.00000 0.00000 0.00000 + C 7.85985 1.03661 -0.25383 0.00755 0.00902 -0.03908 356.21786 678.75838 27.53409 -0.01648 0.00000 0.00000 0.00000 + C 2.79282 0.19531 10.42241 -0.01206 -0.00981 0.01386 547.36679 159.82510 -709.69755 -0.00545 0.00000 0.00000 0.00000 + C 5.61776 0.15097 10.63178 0.03066 0.01982 -0.00802 241.72944 -444.82407 876.63996 -0.00292 0.00000 0.00000 0.00000 + C 3.47876 1.42583 10.49614 0.01643 -0.00692 0.01974 -790.85805 738.27575 -395.93238 0.01438 0.00000 0.00000 0.00000 + C 4.89056 1.36906 10.73839 0.01135 0.01596 -0.03605 458.37517 614.87695 308.78399 -0.00871 0.00000 0.00000 0.00000 + C 5.76447 2.27316 -0.62614 -0.02585 -0.00239 0.01738 -849.98640 -356.46189 -565.27971 -0.00148 0.00000 0.00000 0.00000 + C 0.05981 2.27312 -0.41825 -0.02916 0.00727 0.00899 -541.82074 446.41115 614.55647 -0.00320 0.00000 0.00000 0.00000 + C 6.46144 3.49306 -0.56578 -0.02711 0.04374 0.01430 -26.53621 61.46746 326.05831 -0.00818 0.00000 0.00000 0.00000 + C 7.86590 3.55057 -0.47979 -0.00473 -0.06850 0.00260 -273.17365 167.54312 471.35076 0.01556 0.00000 0.00000 0.00000 + C 2.80644 2.66225 10.51339 -0.01768 0.00314 -0.00820 735.05528 -689.96660 213.10432 -0.01021 0.00000 0.00000 0.00000 + C 5.61045 2.60552 10.68804 0.01188 0.01346 -0.00835 22.31727 730.80146 -638.24183 -0.00893 0.00000 0.00000 0.00000 + C 3.54318 3.90015 10.43322 -0.04326 -0.01818 0.01699 526.91060 -908.77098 7.55523 0.00191 0.00000 0.00000 0.00000 + C 4.92849 3.85006 10.55802 0.00683 -0.00552 0.00436 801.08163 214.63336 611.38907 0.01974 0.00000 0.00000 0.00000 + C 1.50911 -0.16321 -0.62125 -0.06883 0.00831 0.00898 -561.59520 473.85881 -399.65119 0.01095 0.00000 0.00000 0.00000 + C 4.30886 -0.19083 -0.65989 0.00310 0.00353 -0.00854 -643.48543 -936.01955 -25.62373 0.01559 0.00000 0.00000 0.00000 + C 2.14137 1.08053 -0.66463 0.05102 -0.02449 0.00019 31.14600 -1032.15316 -160.44174 0.00699 0.00000 0.00000 0.00000 + C 3.59778 1.02459 -0.77262 -0.02105 0.01871 0.02073 -462.17071 5.80634 -1198.47279 -0.00749 0.00000 0.00000 0.00000 + C 7.07564 0.21061 10.50678 -0.02633 -0.00521 0.03552 1427.24592 -83.62732 620.48069 -0.01857 0.00000 0.00000 0.00000 + C 1.35706 0.14927 10.55511 0.01398 0.00310 -0.01913 175.56167 199.90909 -183.71607 -0.01161 0.00000 0.00000 0.00000 + C 7.77773 1.44792 10.62604 -0.03359 -0.00919 -0.01649 -415.26858 -127.83363 -470.94727 0.00707 0.00000 0.00000 0.00000 + C 0.64253 1.37734 10.53387 0.02951 0.01904 0.01393 -380.43741 400.91687 422.99603 0.00893 0.00000 0.00000 0.00000 + C 1.44569 2.26542 -0.51203 0.01699 0.05092 -0.02209 -179.07997 465.05222 -2.13122 0.00371 0.00000 0.00000 0.00000 + C 4.30774 2.24197 -0.71480 0.02157 0.01987 -0.00308 627.36514 -598.55290 -363.32385 -0.00249 0.00000 0.00000 0.00000 + C 2.15575 3.55465 -0.68082 0.04355 -0.06120 0.00698 -1103.84384 -359.26218 -138.16660 -0.01435 0.00000 0.00000 0.00000 + C 3.62781 3.49481 -0.72319 -0.03628 -0.00485 0.00076 143.40757 208.00843 -387.08533 -0.00828 0.00000 0.00000 0.00000 + C 7.04269 2.69662 10.62965 -0.00461 -0.04913 0.00889 559.59260 -56.73620 1094.34092 -0.00503 0.00000 0.00000 0.00000 + C 1.35906 2.61946 10.55165 0.02365 -0.00642 -0.00560 -38.84558 -605.59014 -1164.87795 -0.00681 0.00000 0.00000 0.00000 + C 7.76889 3.88426 10.58200 -0.00926 0.01585 -0.00643 -658.47450 -163.59321 489.89661 0.01290 0.00000 0.00000 0.00000 + C 0.65977 3.83015 10.58315 0.00243 0.02007 -0.00488 -181.39936 208.14559 -387.96649 0.01332 0.00000 0.00000 0.00000 +32 +time= 880.000 (fs) Energy= -186.53397 (Hartree) Temperature= 447.866 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.71605 -0.14478 -0.50481 0.01643 -0.04419 -0.00834 378.27284 -312.98980 -161.88506 -0.00981 0.00000 0.00000 0.00000 + C 0.03877 -0.19109 -0.46924 0.03095 0.04409 0.01369 774.43944 444.63749 550.32914 0.00009 0.00000 0.00000 0.00000 + C 6.43521 1.06085 -0.37186 0.00580 -0.00617 -0.01591 -412.32177 457.79358 683.17895 0.01370 0.00000 0.00000 0.00000 + C 7.86373 1.04378 -0.25517 0.00062 0.00403 -0.03657 387.43094 716.04608 -134.00769 -0.01581 0.00000 0.00000 0.00000 + C 2.79780 0.19650 10.41588 -0.01507 -0.01487 0.01540 497.50960 119.27068 -652.35381 -0.00846 0.00000 0.00000 0.00000 + C 5.62144 0.14734 10.64022 0.03325 0.03103 -0.00848 368.46811 -362.87587 843.50171 -0.00617 0.00000 0.00000 0.00000 + C 3.47153 1.43292 10.49300 0.03359 -0.02062 0.02116 -722.92627 709.63650 -314.27453 0.01909 0.00000 0.00000 0.00000 + C 4.89561 1.37587 10.73999 0.00614 0.01093 -0.03781 505.29394 680.84545 159.77221 -0.01556 0.00000 0.00000 0.00000 + C 5.75490 2.26949 -0.63107 -0.01419 0.00283 0.01998 -956.86375 -366.37306 -493.36393 0.00098 0.00000 0.00000 0.00000 + C 0.05318 2.27789 -0.41173 -0.02025 0.00703 0.00686 -662.37962 476.45024 651.77573 0.00122 0.00000 0.00000 0.00000 + C 6.46005 3.49548 -0.56193 -0.02898 0.03921 0.01273 -138.63053 242.31324 385.21384 -0.00823 0.00000 0.00000 0.00000 + C 7.86297 3.54941 -0.47497 -0.00119 -0.05901 0.00328 -292.72806 -115.67571 482.15583 0.01383 0.00000 0.00000 0.00000 + C 2.81306 2.65548 10.51519 -0.02861 0.01284 -0.01045 661.92992 -676.99203 179.25518 -0.00471 0.00000 0.00000 0.00000 + C 5.61116 2.61338 10.68132 0.01807 0.00440 -0.00374 71.42189 786.44228 -672.74411 -0.00517 0.00000 0.00000 0.00000 + C 3.54666 3.89031 10.43400 -0.04061 -0.00723 0.01696 348.05482 -983.95635 77.83451 -0.00376 0.00000 0.00000 0.00000 + C 4.93678 3.85198 10.56432 -0.00273 -0.00570 0.00212 829.30909 191.79383 629.45562 0.02430 0.00000 0.00000 0.00000 + C 1.50065 -0.15813 -0.62488 -0.06075 -0.00494 0.00993 -846.19372 508.22002 -362.48665 0.01526 0.00000 0.00000 0.00000 + C 4.30256 -0.20004 -0.66050 0.01042 0.01582 -0.00980 -630.67203 -921.44377 -60.88347 0.01645 0.00000 0.00000 0.00000 + C 2.14379 1.06920 -0.66623 0.04366 -0.00296 -0.00011 242.07022 -1133.39864 -159.62516 0.00634 0.00000 0.00000 0.00000 + C 3.59229 1.02542 -0.78374 -0.01388 0.01054 0.02367 -549.23213 83.15309 -1112.71006 -0.00887 0.00000 0.00000 0.00000 + C 7.08883 0.20956 10.51445 -0.04313 -0.00623 0.03400 1318.35474 -105.18946 767.38333 -0.01626 0.00000 0.00000 0.00000 + C 1.35939 0.15140 10.55248 0.01211 0.00242 -0.01908 233.36598 212.69681 -262.76535 -0.01161 0.00000 0.00000 0.00000 + C 7.77219 1.44626 10.62064 -0.02339 -0.00601 -0.01233 -554.13818 -165.85902 -539.10326 0.00797 0.00000 0.00000 0.00000 + C 0.63994 1.38214 10.53868 0.03127 0.01273 0.01040 -258.41629 479.62617 480.61980 0.01021 0.00000 0.00000 0.00000 + C 1.44460 2.27217 -0.51296 0.01642 0.03667 -0.02177 -108.85372 675.58611 -93.43460 0.00072 0.00000 0.00000 0.00000 + C 4.31490 2.23681 -0.71856 0.00749 0.02425 -0.00476 716.55840 -516.41362 -376.02899 -0.00152 0.00000 0.00000 0.00000 + C 2.14651 3.54853 -0.68191 0.04816 -0.05157 0.00577 -923.80949 -612.28654 -109.28761 -0.01561 0.00000 0.00000 0.00000 + C 3.62774 3.49669 -0.72703 -0.04055 -0.01558 0.00107 -6.60589 187.92630 -383.89011 -0.00872 0.00000 0.00000 0.00000 + C 7.04810 2.69402 10.64096 -0.01368 -0.04748 0.00490 540.50662 -259.88679 1131.12006 -0.00614 0.00000 0.00000 0.00000 + C 1.35964 2.61314 10.53977 0.02185 0.00484 -0.00196 58.93964 -632.16082 -1187.99294 -0.00868 0.00000 0.00000 0.00000 + C 7.76192 3.88328 10.58663 0.00560 0.01469 -0.00583 -696.79002 -98.07076 463.34854 0.01527 0.00000 0.00000 0.00000 + C 0.65805 3.83306 10.57907 0.00531 0.01415 -0.00513 -171.36470 291.13436 -408.10712 0.00969 0.00000 0.00000 0.00000 +32 +time= 881.000 (fs) Energy= -186.53583 (Hartree) Temperature= 467.284 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.72051 -0.14974 -0.50677 0.00882 -0.03818 -0.00682 446.19830 -495.70398 -196.34545 -0.00965 0.00000 0.00000 0.00000 + C 0.04779 -0.18482 -0.46317 0.01444 0.03653 0.01245 902.39446 626.94602 606.93951 -0.00154 0.00000 0.00000 0.00000 + C 6.43132 1.06517 -0.36569 0.00953 -0.01193 -0.01831 -388.35518 432.27882 617.43049 0.00976 0.00000 0.00000 0.00000 + C 7.86763 1.05110 -0.25803 -0.00651 -0.00085 -0.03343 389.97933 732.73144 -285.19994 -0.01449 0.00000 0.00000 0.00000 + C 2.80215 0.19708 10.41000 -0.01705 -0.01885 0.01684 435.19436 57.80404 -588.65208 -0.01121 0.00000 0.00000 0.00000 + C 5.62650 0.14500 10.64830 0.03335 0.04014 -0.00883 505.92754 -234.58254 808.45641 -0.00928 0.00000 0.00000 0.00000 + C 3.46569 1.43917 10.49073 0.04865 -0.03422 0.02196 -584.05826 624.40055 -226.77721 0.02279 0.00000 0.00000 0.00000 + C 4.90092 1.38313 10.74003 0.00172 0.00585 -0.03888 530.67498 726.02332 3.47846 -0.02168 0.00000 0.00000 0.00000 + C 5.74474 2.26595 -0.63518 -0.00122 0.00798 0.02246 -1015.54373 -354.67392 -410.72931 0.00348 0.00000 0.00000 0.00000 + C 0.04572 2.28294 -0.40493 -0.00988 0.00660 0.00431 -746.14133 505.51367 680.15226 0.00574 0.00000 0.00000 0.00000 + C 6.45747 3.49953 -0.55755 -0.02899 0.03202 0.01101 -258.48653 404.41399 437.86065 -0.00768 0.00000 0.00000 0.00000 + C 7.85999 3.54582 -0.47001 0.00234 -0.04524 0.00404 -297.65598 -359.63412 495.75576 0.01099 0.00000 0.00000 0.00000 + C 2.81849 2.64925 10.51655 -0.03819 0.02178 -0.01239 543.61726 -623.89120 136.07808 0.00122 0.00000 0.00000 0.00000 + C 5.61262 2.62143 10.67444 0.02324 -0.00491 0.00082 146.11752 804.65600 -688.20618 -0.00094 0.00000 0.00000 0.00000 + C 3.54846 3.88017 10.43548 -0.03599 0.00374 0.01673 180.13545 -1013.82848 147.95881 -0.00917 0.00000 0.00000 0.00000 + C 4.94496 3.85366 10.57070 -0.01246 -0.00454 -0.00004 818.00948 168.24599 638.23159 0.02747 0.00000 0.00000 0.00000 + C 1.48967 -0.15325 -0.62809 -0.04778 -0.01824 0.01042 -1097.36562 487.79107 -321.39394 0.01860 0.00000 0.00000 0.00000 + C 4.29668 -0.20861 -0.66151 0.01672 0.02691 -0.01097 -587.59163 -856.02442 -101.38187 0.01634 0.00000 0.00000 0.00000 + C 2.14802 1.05774 -0.66783 0.03390 0.01741 -0.00016 422.57777 -1145.63058 -160.05485 0.00566 0.00000 0.00000 0.00000 + C 3.58622 1.02669 -0.79389 -0.00496 0.00244 0.02620 -606.65276 126.73353 -1014.84014 -0.00991 0.00000 0.00000 0.00000 + C 7.10023 0.20825 10.52353 -0.05768 -0.00703 0.03191 1139.99626 -130.93915 907.97491 -0.01271 0.00000 0.00000 0.00000 + C 1.36222 0.15363 10.54907 0.00967 0.00204 -0.01866 283.39860 222.72266 -341.63259 -0.01094 0.00000 0.00000 0.00000 + C 7.76568 1.44435 10.61474 -0.01115 -0.00301 -0.00801 -650.87362 -190.70065 -590.08129 0.00854 0.00000 0.00000 0.00000 + C 0.63865 1.38746 10.54391 0.03078 0.00599 0.00666 -129.14802 532.25407 523.64638 0.01066 0.00000 0.00000 0.00000 + C 1.44419 2.28044 -0.51479 0.01482 0.02037 -0.02083 -40.99267 827.18917 -183.44259 -0.00199 0.00000 0.00000 0.00000 + C 4.32238 2.23265 -0.72252 -0.00834 0.02726 -0.00631 747.52043 -416.15981 -395.67287 -0.00032 0.00000 0.00000 0.00000 + C 2.13927 3.54027 -0.68276 0.04959 -0.03811 0.00446 -724.69163 -825.50439 -85.41382 -0.01619 0.00000 0.00000 0.00000 + C 3.62600 3.49792 -0.73082 -0.04231 -0.02497 0.00125 -174.28665 123.53046 -379.45655 -0.00877 0.00000 0.00000 0.00000 + C 7.05294 2.68946 10.65247 -0.02134 -0.04284 0.00062 483.93951 -456.17008 1151.41567 -0.00704 0.00000 0.00000 0.00000 + C 1.36114 2.60702 10.52781 0.01906 0.01616 0.00175 149.24664 -612.13606 -1196.07806 -0.01002 0.00000 0.00000 0.00000 + C 7.75518 3.88291 10.59102 0.01951 0.01142 -0.00499 -673.64664 -37.31801 439.25823 0.01655 0.00000 0.00000 0.00000 + C 0.65656 3.83656 10.57478 0.00772 0.00827 -0.00547 -149.43760 349.66258 -429.27845 0.00575 0.00000 0.00000 0.00000 +32 +time= 882.000 (fs) Energy= -186.53531 (Hartree) Temperature= 471.699 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.72534 -0.15627 -0.50902 0.00073 -0.02946 -0.00524 482.65573 -653.55298 -224.52048 -0.00885 0.00000 0.00000 0.00000 + C 0.05741 -0.17704 -0.45658 -0.00430 0.02658 0.01110 962.08044 777.99359 658.43072 -0.00267 0.00000 0.00000 0.00000 + C 6.42783 1.06900 -0.36027 0.01264 -0.01730 -0.02074 -348.94499 382.94361 541.73953 0.00501 0.00000 0.00000 0.00000 + C -0.64874 1.05839 -0.26226 -0.01347 -0.00547 -0.02979 363.04812 729.21691 -423.38110 -0.01283 0.00000 0.00000 0.00000 + C 2.80580 0.19688 10.40481 -0.01788 -0.02157 0.01817 364.68277 -20.12699 -518.98888 -0.01349 0.00000 0.00000 0.00000 + C 5.63294 0.14431 10.65602 0.03083 0.04639 -0.00913 643.80970 -68.60703 771.97855 -0.01205 0.00000 0.00000 0.00000 + C 3.46186 1.44399 10.48937 0.06051 -0.04613 0.02217 -382.89515 482.92853 -135.96445 0.02509 0.00000 0.00000 0.00000 + C 4.90630 1.39063 10.73845 -0.00174 0.00089 -0.03919 537.79103 750.19780 -157.24435 -0.02661 0.00000 0.00000 0.00000 + C 5.73454 2.26273 -0.63836 0.01231 0.01265 0.02472 -1020.60760 -321.69754 -317.85901 0.00581 0.00000 0.00000 0.00000 + C 0.03785 2.28827 -0.39795 0.00123 0.00572 0.00145 -786.98484 532.82162 697.97906 0.01001 0.00000 0.00000 0.00000 + C 6.45369 3.50489 -0.55272 -0.02679 0.02247 0.00922 -378.34424 536.81839 483.41094 -0.00658 0.00000 0.00000 0.00000 + C 7.85711 3.54035 -0.46488 0.00499 -0.02872 0.00483 -287.96181 -546.69053 512.47872 0.00734 0.00000 0.00000 0.00000 + C 2.82235 2.64391 10.51739 -0.04540 0.02862 -0.01397 385.70329 -533.85609 84.89119 0.00702 0.00000 0.00000 0.00000 + C 5.61504 2.62927 10.66759 0.02681 -0.01380 0.00520 242.19631 784.35081 -684.78592 0.00361 0.00000 0.00000 0.00000 + C 3.54877 3.87019 10.43765 -0.02998 0.01423 0.01632 31.32574 -998.38239 217.15050 -0.01382 0.00000 0.00000 0.00000 + C 4.95263 3.85516 10.57708 -0.02135 -0.00205 -0.00200 766.50869 149.46254 638.08927 0.02895 0.00000 0.00000 0.00000 + C 1.47673 -0.14913 -0.63088 -0.03023 -0.02952 0.01042 -1294.90360 412.36867 -278.28211 0.02085 0.00000 0.00000 0.00000 + C 4.29150 -0.21605 -0.66298 0.02147 0.03551 -0.01198 -518.45235 -744.77538 -146.70004 0.01512 0.00000 0.00000 0.00000 + C 2.15365 1.04701 -0.66943 0.02211 0.03453 -0.00006 562.74951 -1073.64917 -160.68560 0.00473 0.00000 0.00000 0.00000 + C 3.57995 1.02806 -0.80296 0.00517 -0.00487 0.02823 -627.18082 136.81781 -906.47846 -0.01047 0.00000 0.00000 0.00000 + C 7.10924 0.20665 10.53393 -0.06911 -0.00748 0.02939 901.50817 -160.00090 1039.94881 -0.00821 0.00000 0.00000 0.00000 + C 1.36546 0.15594 10.54488 0.00677 0.00183 -0.01781 323.37421 231.16971 -418.74687 -0.00979 0.00000 0.00000 0.00000 + C 7.75871 1.44232 10.60851 0.00221 -0.00064 -0.00365 -696.98264 -203.13678 -623.15331 0.00879 0.00000 0.00000 0.00000 + C 0.63863 1.39303 10.54942 0.02848 -0.00086 0.00278 -1.87555 557.01372 551.20917 0.01032 0.00000 0.00000 0.00000 + C 1.44439 2.28956 -0.51749 0.01203 0.00302 -0.01920 20.26721 911.40187 -269.55238 -0.00406 0.00000 0.00000 0.00000 + C 4.32951 2.22961 -0.72674 -0.02497 0.02883 -0.00763 713.05786 -303.46427 -421.71680 0.00118 0.00000 0.00000 0.00000 + C 2.13407 3.53044 -0.68343 0.04865 -0.02206 0.00305 -519.66207 -983.04800 -66.95837 -0.01586 0.00000 0.00000 0.00000 + C 3.62251 3.49813 -0.73456 -0.04134 -0.03189 0.00145 -349.23642 20.30645 -374.27207 -0.00872 0.00000 0.00000 0.00000 + C 7.05689 2.68312 10.66401 -0.02697 -0.03530 -0.00381 395.70235 -633.29275 1154.02507 -0.00762 0.00000 0.00000 0.00000 + C 1.36342 2.60156 10.51592 0.01559 0.02667 0.00534 228.06155 -545.31599 -1188.80842 -0.01066 0.00000 0.00000 0.00000 + C 7.74925 3.88301 10.59521 0.03145 0.00628 -0.00397 -592.98440 9.90593 418.65443 0.01659 0.00000 0.00000 0.00000 + C 0.65538 3.84039 10.57026 0.00968 0.00286 -0.00592 -117.50621 383.87883 -451.88732 0.00189 0.00000 0.00000 0.00000 +32 +time= 883.000 (fs) Energy= -186.53272 (Hartree) Temperature= 460.922 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.73020 -0.16403 -0.51148 -0.00769 -0.01827 -0.00367 485.66746 -775.36042 -246.16596 -0.00737 0.00000 0.00000 0.00000 + C 0.06686 -0.16816 -0.44954 -0.02412 0.01544 0.00973 944.28856 887.89123 704.34262 -0.00311 0.00000 0.00000 0.00000 + C 6.42487 1.07211 -0.35571 0.01498 -0.02187 -0.02306 -296.71039 311.42289 456.01571 -0.00026 0.00000 0.00000 0.00000 + C -0.64567 1.06546 -0.26773 -0.01991 -0.00952 -0.02574 307.33633 706.61100 -546.52400 -0.01112 0.00000 0.00000 0.00000 + C 2.80870 0.19579 10.40037 -0.01753 -0.02293 0.01934 290.72199 -109.30308 -443.84935 -0.01511 0.00000 0.00000 0.00000 + C 5.64065 0.14554 10.66336 0.02557 0.04923 -0.00942 771.25887 123.21455 734.25438 -0.01431 0.00000 0.00000 0.00000 + C 3.46054 1.44692 10.48893 0.06814 -0.05472 0.02181 -132.75092 292.20025 -44.27856 0.02573 0.00000 0.00000 0.00000 + C 4.91160 1.39817 10.73526 -0.00416 -0.00382 -0.03872 530.58059 753.87414 -319.24673 -0.03001 0.00000 0.00000 0.00000 + C 5.72484 2.26004 -0.64052 0.02538 0.01650 0.02668 -969.71751 -269.39983 -215.62994 0.00772 0.00000 0.00000 0.00000 + C 0.03003 2.29384 -0.39091 0.01230 0.00411 -0.00148 -781.92124 556.47706 704.02710 0.01373 0.00000 0.00000 0.00000 + C 6.44880 3.51119 -0.54750 -0.02227 0.01079 0.00744 -489.13209 629.74512 521.58240 -0.00496 0.00000 0.00000 0.00000 + C 7.85444 3.53370 -0.45956 0.00613 -0.01088 0.00558 -267.36518 -665.40940 532.48934 0.00321 0.00000 0.00000 0.00000 + C 2.82433 2.63975 10.51767 -0.04929 0.03216 -0.01519 197.96625 -415.50458 27.18442 0.01217 0.00000 0.00000 0.00000 + C 5.61857 2.63655 10.66095 0.02828 -0.02154 0.00928 353.04639 727.28630 -663.25299 0.00828 0.00000 0.00000 0.00000 + C 3.54784 3.86079 10.44050 -0.02331 0.02382 0.01566 -92.65137 -939.55927 284.63964 -0.01731 0.00000 0.00000 0.00000 + C 4.95941 3.85657 10.58338 -0.02853 0.00149 -0.00368 678.20987 140.99372 629.83859 0.02859 0.00000 0.00000 0.00000 + C 1.46253 -0.14623 -0.63323 -0.00880 -0.03728 0.00990 -1419.91818 290.30551 -235.17002 0.02200 0.00000 0.00000 0.00000 + C 4.28720 -0.22203 -0.66494 0.02433 0.04069 -0.01284 -429.70575 -597.95207 -196.20611 0.01274 0.00000 0.00000 0.00000 + C 2.16019 1.03770 -0.67104 0.00872 0.04700 0.00015 654.14157 -930.89182 -160.90117 0.00339 0.00000 0.00000 0.00000 + C 3.57389 1.02923 -0.81085 0.01575 -0.01099 0.02966 -605.82941 116.68269 -789.71769 -0.01038 0.00000 0.00000 0.00000 + C 7.11540 0.20474 10.54555 -0.07657 -0.00744 0.02649 615.74456 -190.90705 1161.50308 -0.00316 0.00000 0.00000 0.00000 + C 1.36897 0.15833 10.53996 0.00360 0.00175 -0.01657 351.35333 238.73586 -492.34170 -0.00837 0.00000 0.00000 0.00000 + C 7.75184 1.44026 10.60213 0.01550 0.00077 0.00071 -687.85482 -205.77315 -638.19979 0.00875 0.00000 0.00000 0.00000 + C 0.63979 1.39856 10.55505 0.02488 -0.00736 -0.00123 115.87322 553.47794 562.73087 0.00927 0.00000 0.00000 0.00000 + C 1.44509 2.29880 -0.52098 0.00818 -0.01447 -0.01692 69.97994 923.88694 -348.89762 -0.00531 0.00000 0.00000 0.00000 + C 4.33561 2.22777 -0.73127 -0.04111 0.02900 -0.00869 609.81165 -184.26118 -453.22069 0.00293 0.00000 0.00000 0.00000 + C 2.13088 3.51970 -0.68398 0.04592 -0.00477 0.00154 -318.52406 -1074.24440 -54.33381 -0.01446 0.00000 0.00000 0.00000 + C 3.61730 3.49701 -0.73824 -0.03758 -0.03555 0.00160 -520.15505 -111.55849 -368.24331 -0.00874 0.00000 0.00000 0.00000 + C 7.05973 2.67533 10.67539 -0.03008 -0.02530 -0.00825 284.19734 -779.24410 1138.30095 -0.00778 0.00000 0.00000 0.00000 + C 1.36634 2.59721 10.50426 0.01163 0.03569 0.00875 292.51803 -435.03830 -1166.67663 -0.01052 0.00000 0.00000 0.00000 + C 7.74462 3.88337 10.59923 0.04062 -0.00012 -0.00279 -462.96873 35.89253 402.28213 0.01535 0.00000 0.00000 0.00000 + C 0.65461 3.84435 10.56550 0.01115 -0.00165 -0.00636 -77.49124 395.70942 -476.33516 -0.00157 0.00000 0.00000 0.00000 +32 +time= 884.000 (fs) Energy= -186.52895 (Hartree) Temperature= 439.149 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.73473 -0.17254 -0.51409 -0.01635 -0.00504 -0.00220 453.83760 -850.87493 -261.29569 -0.00525 0.00000 0.00000 0.00000 + C 0.07530 -0.15865 -0.44209 -0.04371 0.00413 0.00841 844.52864 951.71869 744.61739 -0.00284 0.00000 0.00000 0.00000 + C 6.42252 1.07432 -0.35210 0.01651 -0.02527 -0.02528 -234.79569 221.02294 360.70650 -0.00567 0.00000 0.00000 0.00000 + C -0.64342 1.07213 -0.27425 -0.02550 -0.01281 -0.02143 225.01965 667.24867 -652.92086 -0.00948 0.00000 0.00000 0.00000 + C 2.81089 0.19375 10.39673 -0.01603 -0.02289 0.02034 218.21520 -204.09586 -363.83938 -0.01589 0.00000 0.00000 0.00000 + C 5.64942 0.14881 10.67032 0.01771 0.04851 -0.00964 876.97088 326.75481 695.34449 -0.01581 0.00000 0.00000 0.00000 + C 3.46203 1.44758 10.48939 0.07088 -0.05867 0.02090 148.95853 65.98442 45.92580 0.02462 0.00000 0.00000 0.00000 + C 4.91673 1.40555 10.73047 -0.00553 -0.00816 -0.03750 513.38217 738.09244 -479.29258 -0.03170 0.00000 0.00000 0.00000 + C 5.71619 2.25802 -0.64157 0.03671 0.01940 0.02818 -864.80289 -201.17378 -105.29226 0.00890 0.00000 0.00000 0.00000 + C 0.02272 2.29957 -0.38393 0.02267 0.00161 -0.00446 -731.07897 573.49287 697.92978 0.01672 0.00000 0.00000 0.00000 + C 6.44298 3.51794 -0.54198 -0.01556 -0.00262 0.00580 -581.21503 674.34535 552.39442 -0.00287 0.00000 0.00000 0.00000 + C 7.85202 3.52659 -0.45400 0.00551 0.00693 0.00631 -242.02399 -710.40328 555.59499 -0.00105 0.00000 0.00000 0.00000 + C 2.82427 2.63693 10.51731 -0.04914 0.03153 -0.01608 -5.82414 -282.54400 -35.59260 0.01622 0.00000 0.00000 0.00000 + C 5.62327 2.64293 10.65471 0.02724 -0.02737 0.01287 469.94181 638.23706 -624.83441 0.01286 0.00000 0.00000 0.00000 + C 3.54595 3.85238 10.44399 -0.01655 0.03197 0.01481 -189.03921 -841.07539 349.41085 -0.01940 0.00000 0.00000 0.00000 + C 4.96501 3.85804 10.58952 -0.03329 0.00555 -0.00489 560.25140 147.15021 614.67984 0.02633 0.00000 0.00000 0.00000 + C 1.44796 -0.14487 -0.63517 0.01517 -0.04093 0.00893 -1456.32785 136.19070 -194.18519 0.02205 0.00000 0.00000 0.00000 + C 4.28391 -0.22633 -0.66744 0.02517 0.04207 -0.01352 -329.11896 -429.71722 -249.25093 0.00924 0.00000 0.00000 0.00000 + C 2.16709 1.03033 -0.67264 -0.00568 0.05439 0.00042 690.18976 -736.55730 -160.25878 0.00154 0.00000 0.00000 0.00000 + C 3.56849 1.02994 -0.81752 0.02596 -0.01559 0.03043 -540.74856 71.24858 -667.06616 -0.00952 0.00000 0.00000 0.00000 + C 7.11839 0.20252 10.55826 -0.07939 -0.00689 0.02329 299.15227 -221.65094 1271.06785 0.00205 0.00000 0.00000 0.00000 + C 1.37263 0.16079 10.53435 0.00030 0.00173 -0.01499 366.21959 245.98285 -560.83284 -0.00683 0.00000 0.00000 0.00000 + C 7.74560 1.43824 10.59578 0.02762 0.00092 0.00492 -623.76873 -202.58456 -635.23671 0.00840 0.00000 0.00000 0.00000 + C 0.64198 1.40380 10.56063 0.02055 -0.01311 -0.00528 218.74221 523.04179 557.69610 0.00763 0.00000 0.00000 0.00000 + C 1.44613 2.30744 -0.52517 0.00363 -0.03118 -0.01415 103.77033 864.08549 -418.83100 -0.00575 0.00000 0.00000 0.00000 + C 4.34000 2.22713 -0.73616 -0.05510 0.02792 -0.00935 439.83636 -64.36902 -489.13307 0.00479 0.00000 0.00000 0.00000 + C 2.12960 3.50876 -0.68446 0.04187 0.01246 -0.00001 -128.67709 -1093.97085 -47.93217 -0.01193 0.00000 0.00000 0.00000 + C 3.61055 3.49442 -0.74186 -0.03111 -0.03544 0.00174 -675.53841 -258.54145 -361.57307 -0.00889 0.00000 0.00000 0.00000 + C 7.06133 2.66649 10.68644 -0.03038 -0.01361 -0.01253 159.83344 -883.85466 1104.24416 -0.00743 0.00000 0.00000 0.00000 + C 1.36975 2.59434 10.49295 0.00721 0.04260 0.01187 340.58925 -287.48541 -1130.44555 -0.00957 0.00000 0.00000 0.00000 + C 7.74167 3.88372 10.60314 0.04650 -0.00698 -0.00150 -295.06149 35.40429 390.78474 0.01293 0.00000 0.00000 0.00000 + C 0.65429 3.84824 10.56047 0.01219 -0.00512 -0.00677 -31.41808 388.89746 -502.58368 -0.00438 0.00000 0.00000 0.00000 +32 +time= 885.000 (fs) Energy= -186.52518 (Hartree) Temperature= 413.382 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.73860 -0.18125 -0.51680 -0.02495 0.00944 -0.00094 386.21590 -871.69801 -270.35218 -0.00259 0.00000 0.00000 0.00000 + C 0.08194 -0.14896 -0.43430 -0.06133 -0.00667 0.00706 663.80684 968.77400 779.42716 -0.00203 0.00000 0.00000 0.00000 + C 6.42085 1.07549 -0.34954 0.01711 -0.02723 -0.02730 -166.53095 116.52485 256.21238 -0.01081 0.00000 0.00000 0.00000 + C -0.64222 1.07828 -0.28167 -0.02987 -0.01515 -0.01697 119.57012 614.26930 -741.48446 -0.00790 0.00000 0.00000 0.00000 + C 2.81241 0.19076 10.39393 -0.01346 -0.02155 0.02115 151.91574 -298.72681 -279.68158 -0.01578 0.00000 0.00000 0.00000 + C 5.65892 0.15409 10.67687 0.00740 0.04445 -0.00982 950.19343 527.30036 655.52826 -0.01635 0.00000 0.00000 0.00000 + C 3.46645 1.44581 10.49071 0.06853 -0.05751 0.01946 442.02411 -176.58129 132.39239 0.02184 0.00000 0.00000 0.00000 + C 4.92164 1.41260 10.72412 -0.00584 -0.01210 -0.03555 490.49817 704.35309 -634.29053 -0.03167 0.00000 0.00000 0.00000 + C 5.70906 2.25682 -0.64146 0.04495 0.02114 0.02917 -713.03381 -120.98548 11.27885 0.00911 0.00000 0.00000 0.00000 + C 0.01635 2.30537 -0.37714 0.03172 -0.00182 -0.00730 -637.36538 580.14807 679.54681 0.01885 0.00000 0.00000 0.00000 + C 6.43653 3.52457 -0.53621 -0.00716 -0.01711 0.00436 -645.56144 663.50153 576.42917 -0.00036 0.00000 0.00000 0.00000 + C 7.84983 3.51978 -0.44819 0.00330 0.02364 0.00700 -219.27043 -681.75045 581.75104 -0.00505 0.00000 0.00000 0.00000 + C 2.82218 2.63540 10.51629 -0.04463 0.02675 -0.01662 -208.98868 -152.16814 -102.03541 0.01891 0.00000 0.00000 0.00000 + C 5.62910 2.64818 10.64899 0.02349 -0.03065 0.01582 582.55238 525.08824 -571.58481 0.01710 0.00000 0.00000 0.00000 + C 3.54338 3.84529 10.44810 -0.01017 0.03832 0.01372 -257.47140 -708.87649 410.67620 -0.02000 0.00000 0.00000 0.00000 + C 4.96924 3.85974 10.59547 -0.03538 0.00951 -0.00569 422.61196 170.08543 594.49377 0.02228 0.00000 0.00000 0.00000 + C 1.43403 -0.14520 -0.63674 0.03950 -0.04075 0.00768 -1393.60857 -33.03176 -157.23692 0.02107 0.00000 0.00000 0.00000 + C 4.28166 -0.22889 -0.67049 0.02416 0.03980 -0.01397 -225.06831 -255.79657 -305.08882 0.00481 0.00000 0.00000 0.00000 + C 2.17376 1.02521 -0.67423 -0.02015 0.05693 0.00066 666.68411 -511.69996 -158.48060 -0.00070 0.00000 0.00000 0.00000 + C 3.56415 1.03001 -0.82294 0.03492 -0.01848 0.03055 -433.42151 6.77968 -541.19707 -0.00786 0.00000 0.00000 0.00000 + C 7.11810 0.20002 10.57193 -0.07695 -0.00587 0.01990 -29.09796 -250.14548 1367.39511 0.00705 0.00000 0.00000 0.00000 + C 1.37631 0.16332 10.52812 -0.00294 0.00171 -0.01317 367.45922 253.13244 -622.78191 -0.00534 0.00000 0.00000 0.00000 + C 7.74050 1.43625 10.58963 0.03767 -0.00024 0.00897 -509.57176 -198.78799 -614.86179 0.00771 0.00000 0.00000 0.00000 + C 0.64502 1.40848 10.56599 0.01601 -0.01769 -0.00932 303.68414 468.85260 535.92312 0.00550 0.00000 0.00000 0.00000 + C 1.44732 2.31479 -0.52994 -0.00111 -0.04611 -0.01105 118.75252 735.15597 -477.26855 -0.00563 0.00000 0.00000 0.00000 + C 4.34213 2.22764 -0.74144 -0.06521 0.02576 -0.00950 212.02751 51.04930 -527.74377 0.00652 0.00000 0.00000 0.00000 + C 2.13004 3.49834 -0.68494 0.03661 0.02828 -0.00141 44.43456 -1042.47224 -47.92058 -0.00839 0.00000 0.00000 0.00000 + C 3.60251 3.49037 -0.74540 -0.02231 -0.03165 0.00187 -804.19147 -405.09156 -354.31208 -0.00904 0.00000 0.00000 0.00000 + C 7.06167 2.65709 10.69696 -0.02781 -0.00131 -0.01652 34.20132 -940.13701 1052.47357 -0.00650 0.00000 0.00000 0.00000 + C 1.37345 2.59322 10.48214 0.00241 0.04693 0.01467 370.37906 -111.34560 -1081.30505 -0.00785 0.00000 0.00000 0.00000 + C 7.74064 3.88379 10.60699 0.04885 -0.01328 -0.00015 -102.80533 6.53532 384.62631 0.00950 0.00000 0.00000 0.00000 + C 0.65448 3.85192 10.55516 0.01275 -0.00743 -0.00710 18.97591 367.74468 -530.52805 -0.00640 0.00000 0.00000 0.00000 +32 +time= 886.000 (fs) Energy= -186.52257 (Hartree) Temperature= 391.530 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.74143 -0.18958 -0.51954 -0.03300 0.02405 0.00006 283.05804 -832.67558 -274.17653 0.00036 0.00000 0.00000 0.00000 + C 0.08604 -0.13955 -0.42621 -0.07493 -0.01650 0.00546 410.21559 941.17694 808.64004 -0.00099 0.00000 0.00000 0.00000 + C 6.41989 1.07553 -0.34811 0.01663 -0.02757 -0.02905 -95.82231 3.92292 143.39658 -0.01527 0.00000 0.00000 0.00000 + C -0.64226 1.08379 -0.28979 -0.03276 -0.01649 -0.01248 -3.94456 551.62049 -811.62265 -0.00619 0.00000 0.00000 0.00000 + C 2.81337 0.18688 10.39201 -0.01001 -0.01896 0.02177 96.25243 -387.81915 -192.20498 -0.01478 0.00000 0.00000 0.00000 + C 5.66873 0.16120 10.68302 -0.00499 0.03756 -0.00991 980.79294 711.08479 614.97185 -0.01575 0.00000 0.00000 0.00000 + C 3.47370 1.44167 10.49284 0.06124 -0.05161 0.01748 725.35494 -414.34626 212.91325 0.01767 0.00000 0.00000 0.00000 + C 4.92630 1.41914 10.71631 -0.00515 -0.01552 -0.03290 466.34771 654.31574 -781.21667 -0.03006 0.00000 0.00000 0.00000 + C 5.70379 2.25648 -0.64014 0.04906 0.02170 0.02945 -527.21997 -33.58507 131.91152 0.00820 0.00000 0.00000 0.00000 + C 0.01129 2.31110 -0.37064 0.03890 -0.00599 -0.01002 -506.21330 572.61176 649.41943 0.02000 0.00000 0.00000 0.00000 + C 6.42978 3.53050 -0.53027 0.00212 -0.03157 0.00319 -675.16669 592.74502 594.48260 0.00249 0.00000 0.00000 0.00000 + C 7.84777 3.51394 -0.44208 0.00011 0.03830 0.00760 -205.62240 -584.02647 610.74321 -0.00845 0.00000 0.00000 0.00000 + C 2.81825 2.63499 10.51458 -0.03600 0.01862 -0.01676 -393.51668 -41.57206 -170.70261 0.02016 0.00000 0.00000 0.00000 + C 5.63589 2.65216 10.64393 0.01706 -0.03110 0.01813 679.64721 398.37241 -506.11604 0.02081 0.00000 0.00000 0.00000 + C 3.54038 3.83979 10.45277 -0.00455 0.04249 0.01242 -299.54990 -550.46628 467.42862 -0.01919 0.00000 0.00000 0.00000 + C 4.97200 3.86183 10.60118 -0.03482 0.01270 -0.00606 276.29975 209.40252 571.02342 0.01664 0.00000 0.00000 0.00000 + C 1.42172 -0.14721 -0.63800 0.06131 -0.03744 0.00653 -1230.32510 -201.51874 -125.42631 0.01912 0.00000 0.00000 0.00000 + C 4.28041 -0.22980 -0.67411 0.02171 0.03460 -0.01410 -125.17326 -91.24690 -362.80355 -0.00022 0.00000 0.00000 0.00000 + C 2.17959 1.02245 -0.67579 -0.03343 0.05544 0.00075 583.36886 -276.32113 -155.72714 -0.00304 0.00000 0.00000 0.00000 + C 3.56126 1.02931 -0.82708 0.04168 -0.01967 0.03011 -289.04080 -69.65528 -414.84785 -0.00553 0.00000 0.00000 0.00000 + C 7.11463 0.19727 10.58643 -0.06898 -0.00454 0.01630 -347.26749 -274.40633 1449.70088 0.01157 0.00000 0.00000 0.00000 + C 1.37986 0.16592 10.52135 -0.00597 0.00166 -0.01109 355.30186 260.19384 -677.18104 -0.00399 0.00000 0.00000 0.00000 + C 7.73696 1.43425 10.58385 0.04488 -0.00257 0.01287 -353.83559 -199.78207 -577.75105 0.00663 0.00000 0.00000 0.00000 + C 0.64871 1.41244 10.57096 0.01165 -0.02080 -0.01323 369.85055 395.72447 497.44482 0.00303 0.00000 0.00000 0.00000 + C 1.44846 2.32023 -0.53517 -0.00540 -0.05815 -0.00793 114.14059 544.48420 -522.89561 -0.00522 0.00000 0.00000 0.00000 + C 4.34155 2.22921 -0.74711 -0.07003 0.02259 -0.00902 -57.61650 157.54703 -566.96121 0.00788 0.00000 0.00000 0.00000 + C 2.13200 3.48908 -0.68547 0.03005 0.04138 -0.00253 195.76913 -925.55910 -53.71986 -0.00411 0.00000 0.00000 0.00000 + C 3.59354 3.48501 -0.74887 -0.01177 -0.02473 0.00192 -896.44424 -535.96747 -346.52918 -0.00902 0.00000 0.00000 0.00000 + C 7.06087 2.64764 10.70680 -0.02236 0.01051 -0.02013 -80.79328 -945.56456 984.20921 -0.00498 0.00000 0.00000 0.00000 + C 1.37726 2.59405 10.47193 -0.00271 0.04844 0.01710 380.34184 82.68898 -1020.60059 -0.00551 0.00000 0.00000 0.00000 + C 7.74164 3.88330 10.61083 0.04766 -0.01819 0.00123 99.13881 -48.37574 384.05478 0.00530 0.00000 0.00000 0.00000 + C 0.65520 3.85529 10.54957 0.01292 -0.00863 -0.00729 71.67184 336.99708 -559.85732 -0.00756 0.00000 0.00000 0.00000 +32 +time= 887.000 (fs) Energy= -186.52200 (Hartree) Temperature= 380.526 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.74289 -0.19691 -0.52228 -0.03975 0.03735 0.00073 146.62131 -733.24219 -273.91266 0.00324 0.00000 0.00000 0.00000 + C 0.08705 -0.13082 -0.41790 -0.08251 -0.02520 0.00336 100.38919 872.96155 831.24612 -0.00011 0.00000 0.00000 0.00000 + C 6.41962 1.07443 -0.34788 0.01491 -0.02625 -0.03050 -27.08525 -110.05914 23.29497 -0.01869 0.00000 0.00000 0.00000 + C -0.64366 1.08863 -0.29842 -0.03398 -0.01680 -0.00810 -139.40830 483.42902 -863.21618 -0.00412 0.00000 0.00000 0.00000 + C 2.81392 0.18222 10.39099 -0.00591 -0.01521 0.02224 54.86401 -466.22869 -102.16126 -0.01303 0.00000 0.00000 0.00000 + C 5.67833 0.16986 10.68876 -0.01904 0.02848 -0.00991 960.15028 866.38067 574.01842 -0.01390 0.00000 0.00000 0.00000 + C 3.48349 1.43539 10.49570 0.04975 -0.04213 0.01496 978.55140 -627.72546 285.20710 0.01254 0.00000 0.00000 0.00000 + C 4.93075 1.42504 10.70714 -0.00357 -0.01831 -0.02960 445.02146 590.13586 -917.24018 -0.02711 0.00000 0.00000 0.00000 + C 5.70054 2.25704 -0.63760 0.04844 0.02107 0.02897 -324.38634 56.14154 253.71010 0.00620 0.00000 0.00000 0.00000 + C 0.00783 2.31658 -0.36456 0.04376 -0.01047 -0.01259 -345.38365 547.83467 607.99836 0.02008 0.00000 0.00000 0.00000 + C 6.42311 3.53512 -0.52419 0.01121 -0.04453 0.00234 -666.42052 462.21020 607.66883 0.00554 0.00000 0.00000 0.00000 + C 7.84572 3.50968 -0.43566 -0.00328 0.05003 0.00817 -205.18465 -425.68648 642.18005 -0.01094 0.00000 0.00000 0.00000 + C 2.81282 2.63534 10.51218 -0.02391 0.00867 -0.01648 -542.36288 35.43036 -239.98259 0.02001 0.00000 0.00000 0.00000 + C 5.64340 2.65486 10.63962 0.00825 -0.02871 0.01971 750.16764 269.79153 -431.12582 0.02379 0.00000 0.00000 0.00000 + C 3.53720 3.83604 10.45796 0.00011 0.04415 0.01096 -318.36220 -374.78058 518.79245 -0.01718 0.00000 0.00000 0.00000 + C 4.97332 3.86445 10.60664 -0.03196 0.01466 -0.00612 132.32533 261.91434 545.98281 0.00972 0.00000 0.00000 0.00000 + C 1.41196 -0.15077 -0.63898 0.07771 -0.03192 0.00586 -976.85007 -356.31654 -98.42760 0.01621 0.00000 0.00000 0.00000 + C 4.28005 -0.22928 -0.67833 0.01830 0.02745 -0.01391 -35.41396 51.80370 -421.09374 -0.00538 0.00000 0.00000 0.00000 + C 2.18404 1.02198 -0.67731 -0.04424 0.05074 0.00065 445.13114 -47.08995 -152.59078 -0.00516 0.00000 0.00000 0.00000 + C 3.56009 1.02780 -0.82999 0.04539 -0.01918 0.02918 -116.73903 -150.99971 -290.35905 -0.00278 0.00000 0.00000 0.00000 + C 7.10830 0.19434 10.60160 -0.05550 -0.00308 0.01242 -632.48208 -293.16883 1517.12633 0.01540 0.00000 0.00000 0.00000 + C 1.38317 0.16859 10.51412 -0.00859 0.00153 -0.00892 330.59503 267.06538 -723.03577 -0.00284 0.00000 0.00000 0.00000 + C 7.73528 1.43215 10.57861 0.04894 -0.00568 0.01667 -168.31227 -210.42869 -524.51327 0.00511 0.00000 0.00000 0.00000 + C 0.65289 1.41554 10.57539 0.00777 -0.02229 -0.01698 418.01645 309.70941 442.75841 0.00039 0.00000 0.00000 0.00000 + C 1.44938 2.32327 -0.54073 -0.00864 -0.06621 -0.00500 91.77891 304.05913 -555.64793 -0.00473 0.00000 0.00000 0.00000 + C 4.33808 2.23172 -0.75315 -0.06873 0.01851 -0.00784 -347.18674 250.93074 -604.22737 0.00868 0.00000 0.00000 0.00000 + C 2.13520 3.48154 -0.68611 0.02195 0.05080 -0.00323 319.98917 -754.46467 -64.17213 0.00051 0.00000 0.00000 0.00000 + C 3.58409 3.47863 -0.75225 -0.00035 -0.01547 0.00191 -945.12627 -638.21667 -338.56195 -0.00856 0.00000 0.00000 0.00000 + C 7.05913 2.63861 10.71581 -0.01424 0.02089 -0.02330 -173.26575 -902.09785 901.00159 -0.00292 0.00000 0.00000 0.00000 + C 1.38095 2.59688 10.46243 -0.00803 0.04699 0.01918 369.11427 282.95431 -949.88982 -0.00275 0.00000 0.00000 0.00000 + C 7.74460 3.88207 10.61472 0.04305 -0.02109 0.00259 296.17352 -123.56689 389.14131 0.00064 0.00000 0.00000 0.00000 + C 0.65645 3.85830 10.54367 0.01274 -0.00877 -0.00727 125.08084 301.31993 -589.96877 -0.00787 0.00000 0.00000 0.00000 +32 +time= 888.000 (fs) Energy= -186.52380 (Hartree) Temperature= 384.558 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.74272 -0.20270 -0.52499 -0.04432 0.04777 0.00110 -17.74849 -578.80797 -270.90229 0.00564 0.00000 0.00000 0.00000 + C 0.08464 -0.12313 -0.40945 -0.08268 -0.03272 0.00051 -240.75583 768.76481 845.13324 0.00027 0.00000 0.00000 0.00000 + C 6.41997 1.07224 -0.34890 0.01185 -0.02336 -0.03160 34.53933 -218.59996 -102.84041 -0.02081 0.00000 0.00000 0.00000 + C -0.64646 1.09277 -0.30738 -0.03330 -0.01618 -0.00393 -279.91212 413.96609 -896.71131 -0.00150 0.00000 0.00000 0.00000 + C 2.81422 0.17693 10.39089 -0.00157 -0.01050 0.02251 30.41495 -529.12574 -10.22523 -0.01069 0.00000 0.00000 0.00000 + C 5.68714 0.17970 10.69409 -0.03399 0.01797 -0.00987 881.42353 984.11812 533.02820 -0.01085 0.00000 0.00000 0.00000 + C 3.49533 1.42737 10.49917 0.03501 -0.03058 0.01188 1184.23494 -801.93071 347.05338 0.00695 0.00000 0.00000 0.00000 + C 4.93506 1.43018 10.69674 -0.00120 -0.02031 -0.02574 430.25377 514.42356 -1039.65313 -0.02312 0.00000 0.00000 0.00000 + C 5.69930 2.25847 -0.63386 0.04333 0.01925 0.02764 -124.10840 143.27037 373.47361 0.00337 0.00000 0.00000 0.00000 + C 0.00619 2.32162 -0.35900 0.04586 -0.01470 -0.01500 -164.45614 504.54752 555.92880 0.01904 0.00000 0.00000 0.00000 + C 6.41691 3.53790 -0.51802 0.01902 -0.05430 0.00179 -620.07372 278.11128 617.32410 0.00859 0.00000 0.00000 0.00000 + C 7.84353 3.50749 -0.42890 -0.00606 0.05811 0.00866 -218.75578 -218.83327 675.94409 -0.01235 0.00000 0.00000 0.00000 + C 2.80641 2.63606 10.50910 -0.00950 -0.00145 -0.01572 -641.23936 71.27860 -308.13237 0.01862 0.00000 0.00000 0.00000 + C 5.65124 2.65637 10.63612 -0.00226 -0.02381 0.02061 784.28687 151.06944 -349.64587 0.02584 0.00000 0.00000 0.00000 + C 3.53402 3.83412 10.46360 0.00373 0.04314 0.00939 -317.89528 -192.24593 564.08642 -0.01424 0.00000 0.00000 0.00000 + C 4.97333 3.86768 10.61185 -0.02736 0.01516 -0.00591 0.19972 322.51820 520.64689 0.00201 0.00000 0.00000 0.00000 + C 1.40540 -0.15566 -0.63972 0.08636 -0.02489 0.00611 -655.54334 -488.28084 -74.22821 0.01240 0.00000 0.00000 0.00000 + C 4.28045 -0.22763 -0.68311 0.01453 0.01936 -0.01332 40.22852 165.29482 -478.65070 -0.01013 0.00000 0.00000 0.00000 + C 2.18666 1.02361 -0.67881 -0.05142 0.04357 0.00026 262.19584 162.69993 -149.92907 -0.00674 0.00000 0.00000 0.00000 + C 3.56080 1.02550 -0.83169 0.04541 -0.01707 0.02782 70.92353 -230.30564 -169.73407 0.00008 0.00000 0.00000 0.00000 + C 7.09968 0.19128 10.61728 -0.03714 -0.00170 0.00820 -861.96983 -305.90567 1568.46973 0.01837 0.00000 0.00000 0.00000 + C 1.38612 0.17132 10.50652 -0.01058 0.00128 -0.00672 295.07515 273.36831 -759.94246 -0.00197 0.00000 0.00000 0.00000 + C 7.73562 1.42981 10.57405 0.04962 -0.00900 0.02034 34.01780 -233.89977 -455.63065 0.00318 0.00000 0.00000 0.00000 + C 0.65740 1.41771 10.57911 0.00447 -0.02215 -0.02047 450.13209 217.55233 372.54194 -0.00225 0.00000 0.00000 0.00000 + C 1.44994 2.32358 -0.54649 -0.01038 -0.06944 -0.00243 56.05256 30.32515 -576.33052 -0.00426 0.00000 0.00000 0.00000 + C 4.33176 2.23500 -0.75952 -0.06139 0.01357 -0.00593 -631.35384 327.44957 -636.66239 0.00882 0.00000 0.00000 0.00000 + C 2.13931 3.47609 -0.68689 0.01233 0.05576 -0.00343 410.74479 -544.44169 -77.56445 0.00502 0.00000 0.00000 0.00000 + C 3.57462 3.47161 -0.75556 0.01104 -0.00481 0.00172 -946.59811 -702.17778 -330.67029 -0.00744 0.00000 0.00000 0.00000 + C 7.05681 2.63046 10.72386 -0.00395 0.02901 -0.02602 -232.14373 -815.74177 804.64857 -0.00047 0.00000 0.00000 0.00000 + C 1.38431 2.60165 10.45373 -0.01322 0.04270 0.02089 335.92346 477.22424 -870.60248 0.00019 0.00000 0.00000 0.00000 + C 7.74934 3.87996 10.61872 0.03550 -0.02179 0.00399 474.17190 -210.76029 399.82473 -0.00416 0.00000 0.00000 0.00000 + C 0.65823 3.86095 10.53747 0.01220 -0.00796 -0.00703 177.73520 265.07467 -620.04779 -0.00740 0.00000 0.00000 0.00000 +32 +time= 889.000 (fs) Energy= -186.52765 (Hartree) Temperature= 403.707 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.74071 -0.20651 -0.52765 -0.04591 0.05373 0.00121 -201.00405 -381.29206 -266.38701 0.00719 0.00000 0.00000 0.00000 + C 0.07881 -0.11679 -0.40098 -0.07527 -0.03902 -0.00318 -582.58712 633.49016 847.21230 -0.00003 0.00000 0.00000 0.00000 + C 6.42080 1.06909 -0.35124 0.00741 -0.01906 -0.03224 83.53008 -315.16313 -233.51602 -0.02153 0.00000 0.00000 0.00000 + C -0.65063 1.09624 -0.31651 -0.03063 -0.01474 -0.00011 -417.57706 347.09398 -913.00147 0.00173 0.00000 0.00000 0.00000 + C 2.81446 0.17120 10.39172 0.00267 -0.00492 0.02258 23.91679 -572.53422 82.81068 -0.00795 0.00000 0.00000 0.00000 + C 5.69455 0.19028 10.69901 -0.04880 0.00672 -0.00977 740.90671 1058.40960 492.17128 -0.00679 0.00000 0.00000 0.00000 + C 3.50862 1.41809 10.50313 0.01823 -0.01831 0.00836 1328.98033 -928.35522 396.14414 0.00133 0.00000 0.00000 0.00000 + C 4.93931 1.43449 10.68528 0.00165 -0.02143 -0.02139 425.30614 430.45179 -1146.11124 -0.01835 0.00000 0.00000 0.00000 + C 5.69985 2.26070 -0.62899 0.03460 0.01632 0.02552 55.04395 222.85631 487.70694 0.00008 0.00000 0.00000 0.00000 + C 0.00644 2.32606 -0.35407 0.04503 -0.01812 -0.01716 25.15918 443.79280 493.87406 0.01688 0.00000 0.00000 0.00000 + C 6.41150 3.53844 -0.51177 0.02453 -0.05922 0.00154 -541.44579 53.62927 624.67787 0.01138 0.00000 0.00000 0.00000 + C 7.84109 3.50770 -0.42178 -0.00760 0.06187 0.00909 -243.81767 21.42179 711.70564 -0.01263 0.00000 0.00000 0.00000 + C 2.79960 2.63671 10.50537 0.00598 -0.01023 -0.01452 -680.49826 65.28452 -373.17670 0.01619 0.00000 0.00000 0.00000 + C 5.65899 2.65690 10.63348 -0.01355 -0.01705 0.02089 774.95935 52.61924 -264.47472 0.02680 0.00000 0.00000 0.00000 + C 3.53100 3.83398 10.46963 0.00635 0.03948 0.00775 -302.46031 -13.88523 602.86341 -0.01067 0.00000 0.00000 0.00000 + C 4.97220 3.87153 10.61681 -0.02173 0.01425 -0.00552 -112.91666 385.19480 496.15792 -0.00595 0.00000 0.00000 0.00000 + C 1.40242 -0.16157 -0.64021 0.08636 -0.01691 0.00742 -298.47651 -591.18205 -49.02003 0.00782 0.00000 0.00000 0.00000 + C 4.28146 -0.22518 -0.68845 0.01078 0.01116 -0.01236 100.31669 245.33634 -533.75206 -0.01399 0.00000 0.00000 0.00000 + C 2.18716 1.02704 -0.68030 -0.05415 0.03444 -0.00046 49.61861 342.85500 -148.87391 -0.00762 0.00000 0.00000 0.00000 + C 3.56339 1.02249 -0.83223 0.04138 -0.01340 0.02614 258.68937 -300.87451 -54.76595 0.00276 0.00000 0.00000 0.00000 + C 7.08953 0.18816 10.63331 -0.01514 -0.00051 0.00365 -1015.52340 -312.91333 1602.34409 0.02031 0.00000 0.00000 0.00000 + C 1.38863 0.17411 10.49864 -0.01174 0.00089 -0.00450 251.35815 278.68094 -787.75131 -0.00141 0.00000 0.00000 0.00000 + C 7.73801 1.42710 10.57034 0.04716 -0.01198 0.02394 239.16992 -271.09519 -371.55666 0.00095 0.00000 0.00000 0.00000 + C 0.66208 1.41897 10.58199 0.00177 -0.02046 -0.02364 468.61731 125.99901 287.85173 -0.00471 0.00000 0.00000 0.00000 + C 1.45007 2.32101 -0.55235 -0.01054 -0.06741 -0.00029 13.14292 -256.78266 -586.39733 -0.00378 0.00000 0.00000 0.00000 + C 4.32291 2.23883 -0.76613 -0.04881 0.00783 -0.00333 -885.16763 383.55732 -661.22766 0.00832 0.00000 0.00000 0.00000 + C 2.14392 3.47295 -0.68781 0.00147 0.05606 -0.00311 461.73105 -313.87646 -91.76498 0.00896 0.00000 0.00000 0.00000 + C 3.56562 3.46439 -0.75880 0.02156 0.00643 0.00138 -900.93382 -722.06308 -323.58070 -0.00555 0.00000 0.00000 0.00000 + C 7.05433 2.62350 10.73083 0.00774 0.03451 -0.02826 -248.47062 -695.78121 697.01477 0.00217 0.00000 0.00000 0.00000 + C 1.38712 2.60819 10.44588 -0.01781 0.03588 0.02218 281.26483 653.79651 -784.29002 0.00306 0.00000 0.00000 0.00000 + C 7.75555 3.87695 10.62288 0.02563 -0.02038 0.00532 620.96530 -300.82790 416.26304 -0.00874 0.00000 0.00000 0.00000 + C 0.66051 3.86327 10.53097 0.01132 -0.00636 -0.00654 228.20221 232.15688 -649.15008 -0.00626 0.00000 0.00000 0.00000 +32 +time= 890.000 (fs) Energy= -186.53256 (Hartree) Temperature= 433.486 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.73680 -0.20810 -0.53026 -0.04389 0.05443 0.00123 -390.82686 -159.13311 -261.46416 0.00767 0.00000 0.00000 0.00000 + C 0.06988 -0.11207 -0.39264 -0.06153 -0.04393 -0.00748 -893.79872 472.13576 834.01062 -0.00098 0.00000 0.00000 0.00000 + C 6.42195 1.06515 -0.35491 0.00174 -0.01363 -0.03242 114.17030 -393.97714 -366.89340 -0.02087 0.00000 0.00000 0.00000 + C 7.86393 1.09910 -0.32565 -0.02605 -0.01279 0.00335 -544.20855 286.16255 -913.53849 0.00544 0.00000 0.00000 0.00000 + C 2.81481 0.16527 10.39348 0.00635 0.00127 0.02243 34.96087 -592.88350 176.08445 -0.00497 0.00000 0.00000 0.00000 + C 5.69995 0.20115 10.70353 -0.06194 -0.00461 -0.00975 539.13255 1086.17632 451.69771 -0.00206 0.00000 0.00000 0.00000 + C 3.52266 1.40805 10.50743 0.00064 -0.00637 0.00449 1404.36542 -1004.07105 430.61635 -0.00393 0.00000 0.00000 0.00000 + C 4.94363 1.43791 10.67294 0.00450 -0.02153 -0.01669 432.14173 341.83552 -1234.63316 -0.01307 0.00000 0.00000 0.00000 + C 5.70183 2.26360 -0.62306 0.02356 0.01226 0.02264 198.11001 290.30924 593.13562 -0.00323 0.00000 0.00000 0.00000 + C 0.00855 2.32975 -0.34984 0.04112 -0.02029 -0.01916 211.33991 368.88873 422.85011 0.01365 0.00000 0.00000 0.00000 + C 6.40710 3.53653 -0.50546 0.02714 -0.05828 0.00143 -440.02906 -191.23455 630.97079 0.01368 0.00000 0.00000 0.00000 + C 7.83834 3.51048 -0.41429 -0.00752 0.06099 0.00943 -275.24383 277.20993 749.22459 -0.01185 0.00000 0.00000 0.00000 + C 2.79305 2.63694 10.50104 0.02110 -0.01681 -0.01290 -655.77442 22.96170 -433.26234 0.01284 0.00000 0.00000 0.00000 + C 5.66618 2.65672 10.63170 -0.02435 -0.00919 0.02058 718.96410 -17.86493 -178.18125 0.02661 0.00000 0.00000 0.00000 + C 3.52823 3.83547 10.47598 0.00812 0.03337 0.00601 -276.19878 149.32454 634.81987 -0.00671 0.00000 0.00000 0.00000 + C 4.97017 3.87597 10.62154 -0.01575 0.01214 -0.00500 -202.75102 444.11879 473.24935 -0.01357 0.00000 0.00000 0.00000 + C 1.40300 -0.16818 -0.64040 0.07839 -0.00832 0.00971 58.60125 -661.09786 -18.41890 0.00275 0.00000 0.00000 0.00000 + C 4.28291 -0.22226 -0.69430 0.00733 0.00346 -0.01103 144.91009 291.48830 -584.92145 -0.01663 0.00000 0.00000 0.00000 + C 2.18542 1.03189 -0.68181 -0.05220 0.02360 -0.00147 -174.24185 485.22974 -150.82836 -0.00775 0.00000 0.00000 0.00000 + C 3.56769 1.01893 -0.83170 0.03351 -0.00839 0.02415 429.79918 -356.30214 53.24103 0.00499 0.00000 0.00000 0.00000 + C 7.07874 0.18500 10.64948 0.00851 0.00037 -0.00101 -1078.09269 -315.03641 1617.37119 0.02111 0.00000 0.00000 0.00000 + C 1.39066 0.17693 10.49058 -0.01194 0.00025 -0.00239 202.81290 282.36068 -806.44685 -0.00118 0.00000 0.00000 0.00000 + C 7.74235 1.42389 10.56761 0.04191 -0.01415 0.02731 434.15309 -320.61921 -272.65175 -0.00135 0.00000 0.00000 0.00000 + C 0.66684 1.41939 10.58389 -0.00039 -0.01756 -0.02636 475.96241 41.38262 190.02366 -0.00677 0.00000 0.00000 0.00000 + C 1.44976 2.31566 -0.55823 -0.00935 -0.06024 0.00145 -30.43507 -535.49554 -587.66227 -0.00317 0.00000 0.00000 0.00000 + C 4.31204 2.24299 -0.77288 -0.03247 0.00149 -0.00014 -1086.97894 415.92719 -675.05595 0.00728 0.00000 0.00000 0.00000 + C 2.14860 3.47213 -0.68885 -0.00986 0.05201 -0.00242 467.81711 -82.08859 -104.71027 0.01198 0.00000 0.00000 0.00000 + C 3.55750 3.45743 -0.76198 0.03033 0.01757 0.00088 -811.78952 -695.46512 -317.96440 -0.00297 0.00000 0.00000 0.00000 + C 7.05216 2.61797 10.73663 0.01982 0.03721 -0.03000 -216.45102 -553.10547 580.09284 0.00471 0.00000 0.00000 0.00000 + C 1.38920 2.61621 10.43896 -0.02123 0.02689 0.02308 207.62178 802.11705 -692.67572 0.00566 0.00000 0.00000 0.00000 + C 7.76282 3.87310 10.62726 0.01434 -0.01723 0.00657 726.94152 -385.11296 438.17720 -0.01273 0.00000 0.00000 0.00000 + C 0.66326 3.86533 10.52421 0.01006 -0.00405 -0.00580 275.01612 205.85892 -676.25666 -0.00459 0.00000 0.00000 0.00000 +32 +time= 891.000 (fs) Energy= -186.53724 (Hartree) Temperature= 466.120 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.73107 -0.20745 -0.53283 -0.03828 0.04972 0.00119 -572.29646 65.90978 -256.46907 0.00709 0.00000 0.00000 0.00000 + C 0.05839 -0.10917 -0.38461 -0.04358 -0.04703 -0.01209 -1148.19279 290.51305 803.00967 -0.00238 0.00000 0.00000 0.00000 + C 6.42316 1.06065 -0.35992 -0.00489 -0.00742 -0.03210 121.37555 -450.31696 -501.04740 -0.01902 0.00000 0.00000 0.00000 + C 7.85741 1.10143 -0.33465 -0.01974 -0.01063 0.00634 -651.91872 233.29747 -899.80053 0.00928 0.00000 0.00000 0.00000 + C 2.81542 0.15940 10.39616 0.00912 0.00784 0.02202 61.23308 -587.60671 268.71319 -0.00190 0.00000 0.00000 0.00000 + C 5.70278 0.21182 10.70764 -0.07161 -0.01562 -0.00979 283.02486 1067.10836 411.30742 0.00285 0.00000 0.00000 0.00000 + C 3.53673 1.39774 10.51192 -0.01665 0.00460 0.00046 1407.03460 -1030.41794 449.07049 -0.00858 0.00000 0.00000 0.00000 + C 4.94814 1.44044 10.65990 0.00683 -0.02055 -0.01177 450.75750 252.83844 -1303.72954 -0.00744 0.00000 0.00000 0.00000 + C 5.70479 2.26702 -0.61619 0.01150 0.00718 0.01914 295.51421 341.00534 686.64574 -0.00619 0.00000 0.00000 0.00000 + C 0.01237 2.33260 -0.34640 0.03436 -0.02103 -0.02082 381.36388 284.99294 343.55465 0.00949 0.00000 0.00000 0.00000 + C 6.40382 3.53220 -0.49909 0.02681 -0.05130 0.00144 -327.79837 -432.19709 636.80102 0.01531 0.00000 0.00000 0.00000 + C 7.83528 3.51577 -0.40641 -0.00581 0.05547 0.00954 -306.35286 529.38451 788.11749 -0.01016 0.00000 0.00000 0.00000 + C 2.78736 2.63647 10.49617 0.03454 -0.02078 -0.01096 -568.54356 -46.52945 -486.69891 0.00866 0.00000 0.00000 0.00000 + C 5.67236 2.65616 10.63076 -0.03348 -0.00100 0.01984 618.30141 -55.84424 -93.19339 0.02523 0.00000 0.00000 0.00000 + C 3.52581 3.83835 10.48257 0.00925 0.02520 0.00426 -242.61696 287.30355 659.57033 -0.00255 0.00000 0.00000 0.00000 + C 4.96749 3.88091 10.62606 -0.01002 0.00918 -0.00445 -267.85491 494.30959 452.49394 -0.02030 0.00000 0.00000 0.00000 + C 1.40683 -0.17513 -0.64018 0.06433 0.00054 0.01259 382.70026 -695.50652 21.65373 -0.00244 0.00000 0.00000 0.00000 + C 4.28466 -0.21920 -0.70060 0.00416 -0.00340 -0.00938 175.20375 305.81306 -630.61563 -0.01788 0.00000 0.00000 0.00000 + C 2.18152 1.03772 -0.68338 -0.04583 0.01131 -0.00268 -390.06163 582.82570 -157.00868 -0.00722 0.00000 0.00000 0.00000 + C 3.57337 1.01502 -0.83017 0.02238 -0.00217 0.02191 568.33176 -390.98842 153.01351 0.00658 0.00000 0.00000 0.00000 + C 7.06832 0.18187 10.66561 0.03125 0.00094 -0.00553 -1042.92300 -313.50326 1613.08386 0.02063 0.00000 0.00000 0.00000 + C 1.39219 0.17977 10.48241 -0.01107 -0.00058 -0.00043 153.46864 283.39936 -816.40779 -0.00129 0.00000 0.00000 0.00000 + C 7.74843 1.42010 10.56601 0.03447 -0.01525 0.03036 607.43373 -379.11679 -159.83494 -0.00342 0.00000 0.00000 0.00000 + C 0.67159 1.41908 10.58470 -0.00209 -0.01366 -0.02852 474.33394 -31.19621 80.95266 -0.00829 0.00000 0.00000 0.00000 + C 1.44907 2.30781 -0.56405 -0.00739 -0.04851 0.00288 -69.10674 -784.55569 -581.77704 -0.00228 0.00000 0.00000 0.00000 + C 4.29983 2.24721 -0.77964 -0.01407 -0.00520 0.00340 -1221.22831 422.08903 -675.72431 0.00588 0.00000 0.00000 0.00000 + C 2.15287 3.47346 -0.69000 -0.02045 0.04438 -0.00151 427.04863 132.94527 -114.80537 0.01389 0.00000 0.00000 0.00000 + C 3.55063 3.45121 -0.76512 0.03679 0.02805 0.00029 -686.37558 -622.79928 -314.40951 0.00006 0.00000 0.00000 0.00000 + C 7.05082 2.61398 10.74119 0.03098 0.03733 -0.03126 -134.52170 -399.25604 455.96285 0.00688 0.00000 0.00000 0.00000 + C 1.39039 2.62535 10.43298 -0.02280 0.01634 0.02353 119.83411 913.31256 -597.33373 0.00784 0.00000 0.00000 0.00000 + C 7.77068 3.86854 10.63191 0.00265 -0.01276 0.00768 786.23833 -456.32563 465.23476 -0.01582 0.00000 0.00000 0.00000 + C 0.66643 3.86722 10.51721 0.00835 -0.00123 -0.00476 316.59337 189.11223 -700.32948 -0.00251 0.00000 0.00000 0.00000 +32 +time= 892.000 (fs) Energy= -186.54050 (Hartree) Temperature= 493.067 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.72377 -0.20473 -0.53535 -0.02944 0.04045 0.00118 -730.56117 271.46627 -251.63648 0.00562 0.00000 0.00000 0.00000 + C 0.04511 -0.10821 -0.37708 -0.02388 -0.04779 -0.01646 -1328.39733 96.05691 752.91504 -0.00391 0.00000 0.00000 0.00000 + C 6.42417 1.05584 -0.36626 -0.01203 -0.00075 -0.03118 101.14954 -480.98303 -633.87758 -0.01625 0.00000 0.00000 0.00000 + C 7.85007 1.10332 -0.34338 -0.01203 -0.00861 0.00891 -733.52186 189.34398 -873.67721 0.01280 0.00000 0.00000 0.00000 + C 2.81641 0.15384 10.39976 0.01066 0.01449 0.02133 98.92695 -555.20305 359.66504 0.00113 0.00000 0.00000 0.00000 + C 5.70265 0.22184 10.71135 -0.07590 -0.02602 -0.00991 -13.04131 1002.52148 370.72141 0.00745 0.00000 0.00000 0.00000 + C 3.55011 1.38763 10.51643 -0.03263 0.01433 -0.00360 1338.17255 -1011.39555 450.86059 -0.01242 0.00000 0.00000 0.00000 + C 4.95293 1.44211 10.64637 0.00805 -0.01845 -0.00688 478.97939 167.86516 -1352.49356 -0.00164 0.00000 0.00000 0.00000 + C 5.70822 2.27072 -0.60853 -0.00045 0.00122 0.01516 343.06219 370.70685 765.67016 -0.00855 0.00000 0.00000 0.00000 + C 0.01760 2.33458 -0.34383 0.02521 -0.02049 -0.02211 523.44284 198.05047 257.35343 0.00464 0.00000 0.00000 0.00000 + C 6.40165 3.52576 -0.49267 0.02394 -0.03901 0.00142 -216.94229 -644.27283 642.66684 0.01617 0.00000 0.00000 0.00000 + C 7.83197 3.52336 -0.39813 -0.00277 0.04564 0.00942 -330.36642 758.73417 827.45369 -0.00776 0.00000 0.00000 0.00000 + C 2.78310 2.63515 10.49085 0.04524 -0.02223 -0.00881 -425.75384 -132.42048 -532.13323 0.00387 0.00000 0.00000 0.00000 + C 5.67716 2.65556 10.63065 -0.03972 0.00682 0.01878 479.87264 -59.97011 -11.26219 0.02268 0.00000 0.00000 0.00000 + C 3.52376 3.84226 10.48934 0.00998 0.01555 0.00249 -204.37923 391.48312 677.09108 0.00163 0.00000 0.00000 0.00000 + C 4.96440 3.88624 10.63041 -0.00495 0.00566 -0.00386 -309.29186 532.27297 434.00987 -0.02564 0.00000 0.00000 0.00000 + C 1.41332 -0.18207 -0.63944 0.04645 0.00931 0.01562 648.66527 -693.27994 73.58713 -0.00733 0.00000 0.00000 0.00000 + C 4.28658 -0.21629 -0.70730 0.00123 -0.00926 -0.00752 192.41958 291.75275 -669.49503 -0.01777 0.00000 0.00000 0.00000 + C 2.17572 1.04401 -0.68506 -0.03571 -0.00217 -0.00397 -579.55898 629.60129 -168.20376 -0.00619 0.00000 0.00000 0.00000 + C 3.57998 1.01102 -0.82774 0.00904 0.00484 0.01934 660.87439 -399.93852 243.48304 0.00744 0.00000 0.00000 0.00000 + C 7.05918 0.17877 10.68151 0.05048 0.00132 -0.00967 -913.73699 -309.62013 1590.10577 0.01877 0.00000 0.00000 0.00000 + C 1.39327 0.18258 10.47423 -0.00917 -0.00160 0.00138 107.70413 281.00210 -818.27618 -0.00172 0.00000 0.00000 0.00000 + C 7.75593 1.41568 10.56567 0.02548 -0.01515 0.03290 749.94403 -442.14740 -34.42375 -0.00495 0.00000 0.00000 0.00000 + C 0.67624 1.41820 10.58433 -0.00332 -0.00914 -0.03006 465.69780 -87.67227 -37.08600 -0.00911 0.00000 0.00000 0.00000 + C 1.44808 2.29796 -0.56975 -0.00539 -0.03314 0.00413 -99.64652 -985.12027 -569.97171 -0.00100 0.00000 0.00000 0.00000 + C 4.28704 2.25122 -0.78626 0.00474 -0.01182 0.00711 -1279.41506 400.58945 -661.77161 0.00431 0.00000 0.00000 0.00000 + C 2.15630 3.47663 -0.69121 -0.02900 0.03412 -0.00059 342.49724 316.45426 -121.15932 0.01466 0.00000 0.00000 0.00000 + C 3.54529 3.44614 -0.76825 0.04042 0.03743 -0.00032 -534.25300 -506.81748 -313.31825 0.00314 0.00000 0.00000 0.00000 + C 7.05075 2.61153 10.74446 0.03989 0.03518 -0.03201 -6.44634 -244.90185 326.60676 0.00846 0.00000 0.00000 0.00000 + C 1.39065 2.63515 10.42798 -0.02206 0.00476 0.02350 25.57904 980.87772 -500.16097 0.00943 0.00000 0.00000 0.00000 + C 7.77865 3.86345 10.63688 -0.00847 -0.00746 0.00846 797.19309 -509.06387 496.88599 -0.01777 0.00000 0.00000 0.00000 + C 0.66994 3.86906 10.51001 0.00615 0.00196 -0.00350 351.13154 184.02782 -720.12899 -0.00018 0.00000 0.00000 0.00000 +32 +time= 893.000 (fs) Energy= -186.54155 (Hartree) Temperature= 507.619 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.71525 -0.20034 -0.53781 -0.01828 0.02806 0.00129 -852.27786 438.70824 -246.84734 0.00360 0.00000 0.00000 0.00000 + C 0.03084 -0.10922 -0.37023 -0.00444 -0.04556 -0.02029 -1427.14177 -101.53651 684.78955 -0.00529 0.00000 0.00000 0.00000 + C 6.42469 1.05100 -0.37389 -0.01905 0.00594 -0.02967 51.38560 -484.09594 -762.86176 -0.01289 0.00000 0.00000 0.00000 + C 7.84224 1.10486 -0.35175 -0.00347 -0.00705 0.01105 -783.26797 153.74640 -836.93394 0.01552 0.00000 0.00000 0.00000 + C 2.81784 0.14889 10.40424 0.01085 0.02085 0.02036 142.99195 -495.27993 447.76054 0.00397 0.00000 0.00000 0.00000 + C 5.69938 0.23079 10.71465 -0.07343 -0.03561 -0.01004 -326.87201 894.93517 329.67127 0.01131 0.00000 0.00000 0.00000 + C 3.56215 1.37811 10.52079 -0.04625 0.02275 -0.00736 1203.25994 -952.15796 435.88903 -0.01534 0.00000 0.00000 0.00000 + C 4.95805 1.44303 10.63256 0.00760 -0.01524 -0.00219 512.27079 91.57711 -1381.04009 0.00416 0.00000 0.00000 0.00000 + C 5.71163 2.27448 -0.60025 -0.01140 -0.00538 0.01085 341.20068 375.73388 828.27467 -0.01021 0.00000 0.00000 0.00000 + C 0.02388 2.33571 -0.34217 0.01429 -0.01897 -0.02296 627.66706 113.32290 165.85479 -0.00063 0.00000 0.00000 0.00000 + C 6.40047 3.51770 -0.48618 0.01936 -0.02294 0.00137 -117.97289 -805.56060 648.43765 0.01624 0.00000 0.00000 0.00000 + C 7.82856 3.53283 -0.38947 0.00098 0.03213 0.00895 -341.82218 947.44680 866.31350 -0.00485 0.00000 0.00000 0.00000 + C 2.78072 2.63291 10.48516 0.05238 -0.02151 -0.00651 -238.69927 -224.31607 -568.63713 -0.00126 0.00000 0.00000 0.00000 + C 5.68032 2.65524 10.63131 -0.04223 0.01363 0.01752 315.62350 -31.76074 66.29726 0.01904 0.00000 0.00000 0.00000 + C 3.52213 3.84682 10.49622 0.01050 0.00506 0.00072 -163.10685 455.77622 687.31282 0.00562 0.00000 0.00000 0.00000 + C 4.96110 3.89179 10.63458 -0.00089 0.00186 -0.00329 -329.77032 555.69020 417.95049 -0.02921 0.00000 0.00000 0.00000 + C 1.42172 -0.18861 -0.63806 0.02688 0.01760 0.01835 840.70599 -654.77582 138.06508 -0.01156 0.00000 0.00000 0.00000 + C 4.28856 -0.21375 -0.71431 -0.00167 -0.01392 -0.00555 197.50051 253.47377 -700.68459 -0.01642 0.00000 0.00000 0.00000 + C 2.16845 1.05022 -0.68691 -0.02278 -0.01633 -0.00518 -727.20770 620.63306 -184.70185 -0.00487 0.00000 0.00000 0.00000 + C 3.58696 1.00722 -0.82450 -0.00535 0.01211 0.01653 698.23991 -379.94234 323.36111 0.00759 0.00000 0.00000 0.00000 + C 7.05213 0.17573 10.69701 0.06396 0.00161 -0.01328 -705.05069 -304.14677 1550.03214 0.01551 0.00000 0.00000 0.00000 + C 1.39397 0.18532 10.46610 -0.00630 -0.00282 0.00301 69.79818 274.38378 -812.64088 -0.00240 0.00000 0.00000 0.00000 + C 7.76448 1.41063 10.56668 0.01567 -0.01393 0.03484 855.30508 -504.79358 101.51732 -0.00569 0.00000 0.00000 0.00000 + C 0.68076 1.41694 10.58272 -0.00416 -0.00432 -0.03094 451.97598 -125.47662 -161.46313 -0.00917 0.00000 0.00000 0.00000 + C 1.44686 2.28674 -0.57528 -0.00392 -0.01530 0.00529 -121.93113 -1122.14263 -552.99060 0.00074 0.00000 0.00000 0.00000 + C 4.27444 2.25473 -0.79258 0.02251 -0.01775 0.01086 -1259.82592 351.72486 -632.45702 0.00274 0.00000 0.00000 0.00000 + C 2.15852 3.48120 -0.69245 -0.03434 0.02228 0.00019 222.59180 457.54025 -123.69433 0.01442 0.00000 0.00000 0.00000 + C 3.54162 3.44262 -0.77140 0.04109 0.04508 -0.00091 -367.14761 -352.06572 -314.73547 0.00585 0.00000 0.00000 0.00000 + C 7.05234 2.61053 10.74640 0.04539 0.03124 -0.03225 158.47147 -99.43677 194.15891 0.00929 0.00000 0.00000 0.00000 + C 1.38999 2.64516 10.42395 -0.01871 -0.00722 0.02303 -65.62634 1000.55743 -403.09108 0.01033 0.00000 0.00000 0.00000 + C 7.78627 3.85805 10.64220 -0.01809 -0.00163 0.00891 762.17506 -539.90145 531.78461 -0.01843 0.00000 0.00000 0.00000 + C 0.67370 3.87098 10.50266 0.00346 0.00519 -0.00197 376.55701 192.13939 -734.69153 0.00225 0.00000 0.00000 0.00000 +32 +time= 894.000 (fs) Energy= -186.54019 (Hartree) Temperature= 506.533 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.70597 -0.19480 -0.54023 -0.00587 0.01414 0.00145 -927.86740 554.72734 -241.61446 0.00134 0.00000 0.00000 0.00000 + C 0.01638 -0.11212 -0.36422 0.01340 -0.03993 -0.02328 -1445.51759 -289.88100 600.79693 -0.00629 0.00000 0.00000 0.00000 + C 6.42441 1.04640 -0.38274 -0.02525 0.01239 -0.02750 -27.41750 -459.51114 -885.64285 -0.00923 0.00000 0.00000 0.00000 + C 7.83426 1.10611 -0.35967 0.00525 -0.00621 0.01273 -797.64792 124.60551 -791.32958 0.01707 0.00000 0.00000 0.00000 + C 2.81972 0.14480 10.40956 0.00974 0.02641 0.01902 187.84753 -409.06483 531.83057 0.00649 0.00000 0.00000 0.00000 + C 5.69307 0.23827 10.71753 -0.06379 -0.04413 -0.01005 -630.48185 747.73248 288.05227 0.01414 0.00000 0.00000 0.00000 + C 3.57227 1.36953 10.52485 -0.05674 0.02994 -0.01082 1012.00627 -858.09395 405.35596 -0.01728 0.00000 0.00000 0.00000 + C 4.96349 1.44332 10.61866 0.00513 -0.01114 0.00217 543.67442 28.58636 -1390.19920 0.00976 0.00000 0.00000 0.00000 + C 5.71457 2.27801 -0.59152 -0.02090 -0.01216 0.00638 294.04403 353.48100 873.02642 -0.01113 0.00000 0.00000 0.00000 + C 0.03074 2.33606 -0.34146 0.00239 -0.01685 -0.02324 686.71303 34.91608 70.84585 -0.00596 0.00000 0.00000 0.00000 + C 6.40009 3.50870 -0.47964 0.01395 -0.00497 0.00128 -37.94288 -900.39019 654.01823 0.01553 0.00000 0.00000 0.00000 + C 7.82518 3.54364 -0.38044 0.00473 0.01576 0.00810 -337.78466 1080.30515 903.22763 -0.00157 0.00000 0.00000 0.00000 + C 2.78050 2.62977 10.47921 0.05559 -0.01902 -0.00410 -22.17030 -313.24315 -595.64640 -0.00646 0.00000 0.00000 0.00000 + C 5.68173 2.65549 10.63270 -0.04069 0.01905 0.01614 140.99963 24.62119 138.65977 0.01447 0.00000 0.00000 0.00000 + C 3.52094 3.85159 10.50312 0.01088 -0.00546 -0.00102 -119.70513 476.70903 690.21335 0.00926 0.00000 0.00000 0.00000 + C 4.95777 3.89743 10.63863 0.00206 -0.00208 -0.00274 -333.47475 563.38945 404.24795 -0.03082 0.00000 0.00000 0.00000 + C 1.43124 -0.19443 -0.63592 0.00732 0.02501 0.02046 951.83284 -582.00832 213.85508 -0.01486 0.00000 0.00000 0.00000 + C 4.29046 -0.21179 -0.72154 -0.00482 -0.01729 -0.00357 190.55297 195.94314 -723.72674 -0.01400 0.00000 0.00000 0.00000 + C 2.16024 1.05575 -0.68897 -0.00822 -0.03045 -0.00615 -821.42112 553.11972 -206.20085 -0.00342 0.00000 0.00000 0.00000 + C 3.59372 1.00392 -0.82059 -0.01946 0.01893 0.01346 676.11039 -329.87683 391.62318 0.00710 0.00000 0.00000 0.00000 + C 7.04772 0.17276 10.71196 0.07046 0.00197 -0.01628 -440.63052 -297.49781 1495.04987 0.01101 0.00000 0.00000 0.00000 + C 1.39441 0.18795 10.45810 -0.00269 -0.00409 0.00449 43.74346 262.74347 -800.30644 -0.00324 0.00000 0.00000 0.00000 + C 7.77368 1.40501 10.56914 0.00572 -0.01171 0.03596 920.08163 -562.36970 245.46095 -0.00552 0.00000 0.00000 0.00000 + C 0.68511 1.41551 10.57982 -0.00469 0.00052 -0.03107 434.73197 -143.31683 -289.46687 -0.00844 0.00000 0.00000 0.00000 + C 1.44547 2.27488 -0.58059 -0.00335 0.00376 0.00637 -138.15881 -1185.38010 -531.20845 0.00293 0.00000 0.00000 0.00000 + C 4.26277 2.25752 -0.79846 0.03811 -0.02235 0.01443 -1166.77458 278.34579 -587.64592 0.00126 0.00000 0.00000 0.00000 + C 2.15933 3.48670 -0.69368 -0.03584 0.00977 0.00072 80.60168 549.65032 -123.01295 0.01337 0.00000 0.00000 0.00000 + C 3.53965 3.44096 -0.77459 0.03899 0.05047 -0.00142 -197.26785 -165.66646 -318.60647 0.00786 0.00000 0.00000 0.00000 + C 7.05580 2.61083 10.74701 0.04679 0.02591 -0.03189 346.12012 29.73150 60.74331 0.00930 0.00000 0.00000 0.00000 + C 1.38856 2.65487 10.42087 -0.01287 -0.01894 0.02207 -142.99544 970.71565 -307.98268 0.01050 0.00000 0.00000 0.00000 + C 7.79315 3.85258 10.64789 -0.02547 0.00447 0.00886 687.36969 -546.61487 568.51198 -0.01778 0.00000 0.00000 0.00000 + C 0.67761 3.87312 10.49523 0.00033 0.00818 -0.00020 390.82865 213.59198 -742.92944 0.00460 0.00000 0.00000 0.00000 +32 +time= 895.000 (fs) Energy= -186.53677 (Hartree) Temperature= 490.313 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.69645 -0.18866 -0.54259 0.00676 0.00020 0.00164 -952.16787 613.19062 -235.69902 -0.00082 0.00000 0.00000 0.00000 + C 0.00248 -0.11667 -0.35918 0.02901 -0.03083 -0.02534 -1390.14913 -454.94901 504.44745 -0.00680 0.00000 0.00000 0.00000 + C 6.42309 1.04232 -0.39274 -0.02995 0.01814 -0.02469 -131.84756 -408.27359 -999.43398 -0.00553 0.00000 0.00000 0.00000 + C 7.82650 1.10710 -0.36705 0.01346 -0.00616 0.01399 -775.97960 98.92826 -738.77547 0.01725 0.00000 0.00000 0.00000 + C 2.82200 0.14180 10.41566 0.00745 0.03079 0.01736 228.09527 -299.83979 610.37222 0.00854 0.00000 0.00000 0.00000 + C 5.68413 0.24392 10.71999 -0.04774 -0.05122 -0.00976 -894.24096 565.29602 246.38206 0.01584 0.00000 0.00000 0.00000 + C 3.58004 1.36218 10.52845 -0.06347 0.03603 -0.01386 777.40387 -734.27290 360.50800 -0.01828 0.00000 0.00000 0.00000 + C 4.96914 1.44314 10.60485 0.00065 -0.00636 0.00619 564.86822 -17.46859 -1381.33285 0.01490 0.00000 0.00000 0.00000 + C 5.71665 2.28105 -0.58253 -0.02865 -0.01857 0.00182 207.59985 303.19791 899.29585 -0.01138 0.00000 0.00000 0.00000 + C 0.03771 2.33571 -0.34171 -0.00962 -0.01461 -0.02302 696.58710 -34.73654 -25.35704 -0.01104 0.00000 0.00000 0.00000 + C 6.40029 3.49949 -0.47305 0.00836 0.01299 0.00113 19.69256 -920.91578 659.21145 0.01408 0.00000 0.00000 0.00000 + C 7.82200 3.55509 -0.37107 0.00768 -0.00251 0.00688 -318.23208 1145.46367 936.63614 0.00196 0.00000 0.00000 0.00000 + C 2.78257 2.62585 10.47308 0.05489 -0.01528 -0.00173 207.63285 -391.88427 -612.69806 -0.01147 0.00000 0.00000 0.00000 + C 5.68145 2.65652 10.63475 -0.03535 0.02269 0.01466 -27.25314 103.39863 205.30488 0.00924 0.00000 0.00000 0.00000 + C 3.52019 3.85613 10.50998 0.01113 -0.01529 -0.00274 -74.75435 454.13662 685.91522 0.01238 0.00000 0.00000 0.00000 + C 4.95452 3.90298 10.64256 0.00393 -0.00610 -0.00227 -325.00130 554.80383 392.83434 -0.03046 0.00000 0.00000 0.00000 + C 1.44106 -0.19922 -0.63294 -0.01118 0.03115 0.02184 982.07269 -478.57176 298.35745 -0.01707 0.00000 0.00000 0.00000 + C 4.29217 -0.21055 -0.72893 -0.00822 -0.01907 -0.00164 170.58374 124.46575 -738.58651 -0.01077 0.00000 0.00000 0.00000 + C 2.15168 1.06002 -0.69129 0.00677 -0.04341 -0.00680 -855.42040 427.22692 -231.74541 -0.00198 0.00000 0.00000 0.00000 + C 3.59968 1.00140 -0.81611 -0.03221 0.02455 0.01025 595.63747 -251.59642 447.16345 0.00609 0.00000 0.00000 0.00000 + C 7.04623 0.16986 10.72624 0.06996 0.00241 -0.01878 -149.34337 -289.35812 1427.63311 0.00559 0.00000 0.00000 0.00000 + C 1.39473 0.19041 10.45028 0.00138 -0.00530 0.00587 32.60678 245.84117 -781.82121 -0.00410 0.00000 0.00000 0.00000 + C 7.78312 1.39890 10.57308 -0.00377 -0.00856 0.03618 943.69263 -610.75518 394.04131 -0.00452 0.00000 0.00000 0.00000 + C 0.68926 1.41410 10.57564 -0.00488 0.00502 -0.03051 415.33397 -141.13300 -418.03841 -0.00696 0.00000 0.00000 0.00000 + C 1.44395 2.26319 -0.58564 -0.00364 0.02257 0.00741 -152.02466 -1169.84050 -504.95234 0.00538 0.00000 0.00000 0.00000 + C 4.25268 2.25938 -0.80374 0.05060 -0.02494 0.01773 -1009.23528 185.96902 -528.08189 -0.00005 0.00000 0.00000 0.00000 + C 2.15865 3.49260 -0.69488 -0.03347 -0.00255 0.00093 -67.61423 590.07390 -120.12802 0.01176 0.00000 0.00000 0.00000 + C 3.53929 3.44139 -0.77783 0.03462 0.05304 -0.00185 -36.09436 43.00000 -324.58672 0.00893 0.00000 0.00000 0.00000 + C 7.06120 2.61220 10.74629 0.04381 0.01958 -0.03092 539.54370 136.87618 -71.20996 0.00854 0.00000 0.00000 0.00000 + C 1.38660 2.66379 10.41870 -0.00507 -0.02972 0.02067 -196.21488 892.41803 -216.83621 0.00997 0.00000 0.00000 0.00000 + C 7.79897 3.84730 10.65394 -0.03005 0.01067 0.00823 582.03738 -528.10912 605.04085 -0.01591 0.00000 0.00000 0.00000 + C 0.68153 3.87559 10.48779 -0.00305 0.01052 0.00174 392.18509 247.41807 -743.86068 0.00670 0.00000 0.00000 0.00000 +32 +time= 896.000 (fs) Energy= -186.53206 (Hartree) Temperature= 462.733 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.68720 -0.18252 -0.54488 0.01866 -0.01272 0.00180 -924.22085 614.02382 -228.98657 -0.00264 0.00000 0.00000 0.00000 + C -0.01022 -0.12250 -0.35518 0.04222 -0.01869 -0.02652 -1270.23874 -582.40320 399.58222 -0.00676 0.00000 0.00000 0.00000 + C 6.42054 1.03899 -0.40375 -0.03253 0.02292 -0.02130 -255.68123 -333.23675 -1101.61076 -0.00198 0.00000 0.00000 0.00000 + C 7.81930 1.10783 -0.37386 0.02036 -0.00691 0.01486 -720.35098 73.46167 -680.99724 0.01604 0.00000 0.00000 0.00000 + C 2.82459 0.14008 10.42248 0.00432 0.03340 0.01536 258.89764 -172.51169 682.08041 0.01002 0.00000 0.00000 0.00000 + C 5.67321 0.24746 10.72205 -0.02724 -0.05626 -0.00914 -1091.65629 353.53328 205.93785 0.01648 0.00000 0.00000 0.00000 + C 3.58519 1.35633 10.53148 -0.06616 0.04102 -0.01644 514.95234 -585.27409 303.12220 -0.01833 0.00000 0.00000 0.00000 + C 4.97481 1.44270 10.59129 -0.00553 -0.00132 0.00987 567.52661 -43.74800 -1355.83530 0.01919 0.00000 0.00000 0.00000 + C 5.71754 2.28331 -0.57346 -0.03442 -0.02386 -0.00273 89.13161 226.44366 906.71936 -0.01103 0.00000 0.00000 0.00000 + C 0.04428 2.33476 -0.34292 -0.02100 -0.01245 -0.02223 656.79633 -95.13651 -120.60980 -0.01554 0.00000 0.00000 0.00000 + C 6.40083 3.49082 -0.46641 0.00307 0.02931 0.00094 54.21706 -867.18257 663.81274 0.01189 0.00000 0.00000 0.00000 + C 7.81913 3.56644 -0.36142 0.00937 -0.02164 0.00529 -286.48174 1135.09178 964.99319 0.00562 0.00000 0.00000 0.00000 + C 2.78692 2.62130 10.46688 0.05068 -0.01061 0.00063 434.57220 -455.03594 -619.92344 -0.01596 0.00000 0.00000 0.00000 + C 5.67972 2.65850 10.63741 -0.02694 0.02438 0.01310 -173.44841 197.23303 265.85096 0.00368 0.00000 0.00000 0.00000 + C 3.51990 3.86004 10.51672 0.01116 -0.02358 -0.00444 -28.74468 390.95020 674.51116 0.01478 0.00000 0.00000 0.00000 + C 4.95143 3.90827 10.64639 0.00474 -0.01022 -0.00186 -308.78837 529.58149 383.37099 -0.02827 0.00000 0.00000 0.00000 + C 1.45042 -0.20272 -0.62906 -0.02782 0.03558 0.02242 935.84089 -349.74981 388.59529 -0.01812 0.00000 0.00000 0.00000 + C 4.29354 -0.21009 -0.73638 -0.01179 -0.01903 0.00022 136.57055 45.65482 -745.42881 -0.00701 0.00000 0.00000 0.00000 + C 2.14341 1.06250 -0.69389 0.02089 -0.05375 -0.00702 -827.46226 247.76065 -259.95289 -0.00067 0.00000 0.00000 0.00000 + C 3.60430 0.99990 -0.81122 -0.04268 0.02833 0.00697 462.45887 -150.07228 489.47593 0.00473 0.00000 0.00000 0.00000 + C 7.04763 0.16707 10.73974 0.06353 0.00290 -0.02080 139.89265 -279.35542 1349.90408 -0.00030 0.00000 0.00000 0.00000 + C 1.39512 0.19265 10.44271 0.00562 -0.00632 0.00714 38.27718 223.92898 -757.62369 -0.00481 0.00000 0.00000 0.00000 + C 7.79240 1.39244 10.57851 -0.01226 -0.00462 0.03548 928.08140 -646.14475 543.53043 -0.00293 0.00000 0.00000 0.00000 + C 0.69321 1.41290 10.57020 -0.00485 0.00893 -0.02925 395.14152 -120.35816 -544.28107 -0.00487 0.00000 0.00000 0.00000 + C 1.44228 2.25242 -0.59038 -0.00439 0.03966 0.00829 -167.08507 -1076.51267 -474.41216 0.00782 0.00000 0.00000 0.00000 + C 4.24468 2.26021 -0.80829 0.05941 -0.02497 0.02073 -800.04387 82.88430 -454.84179 -0.00121 0.00000 0.00000 0.00000 + C 2.15659 3.49840 -0.69605 -0.02779 -0.01397 0.00089 -206.00142 579.54910 -116.36486 0.00984 0.00000 0.00000 0.00000 + C 3.54036 3.44401 -0.78116 0.02867 0.05226 -0.00218 107.04371 262.30347 -332.30246 0.00902 0.00000 0.00000 0.00000 + C 7.06840 2.61438 10.74430 0.03690 0.01257 -0.02926 720.66752 217.85149 -199.13211 0.00711 0.00000 0.00000 0.00000 + C 1.38443 2.67149 10.41739 0.00382 -0.03887 0.01886 -217.19430 769.54563 -131.44625 0.00881 0.00000 0.00000 0.00000 + C 7.80355 3.84246 10.66033 -0.03155 0.01676 0.00703 457.76192 -483.98791 639.00562 -0.01296 0.00000 0.00000 0.00000 + C 0.68533 3.87850 10.48043 -0.00644 0.01175 0.00382 379.56821 290.91237 -736.74322 0.00836 0.00000 0.00000 0.00000 +32 +time= 897.000 (fs) Energy= -186.52713 (Hartree) Temperature= 430.067 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.67873 -0.17691 -0.54709 0.02896 -0.02379 0.00185 -847.07912 561.44531 -221.59831 -0.00397 0.00000 0.00000 0.00000 + C -0.02118 -0.12909 -0.35228 0.05305 -0.00444 -0.02694 -1095.67894 -659.68949 289.88529 -0.00617 0.00000 0.00000 0.00000 + C 6.41663 1.03660 -0.41565 -0.03261 0.02643 -0.01735 -390.18080 -238.45434 -1189.74493 0.00127 0.00000 0.00000 0.00000 + C 7.81294 1.10828 -0.38006 0.02543 -0.00824 0.01531 -636.18572 44.91092 -619.64519 0.01363 0.00000 0.00000 0.00000 + C 2.82736 0.13973 10.42994 0.00067 0.03384 0.01309 276.74558 -34.42717 745.53909 0.01085 0.00000 0.00000 0.00000 + C 5.66117 0.24867 10.72373 -0.00472 -0.05841 -0.00818 -1204.29842 120.94707 168.09925 0.01619 0.00000 0.00000 0.00000 + C 3.58760 1.35217 10.53383 -0.06474 0.04488 -0.01854 241.42631 -415.68316 235.07177 -0.01740 0.00000 0.00000 0.00000 + C 4.98026 1.44221 10.57814 -0.01265 0.00335 0.01335 544.66460 -49.20862 -1315.09182 0.02224 0.00000 0.00000 0.00000 + C 5.71701 2.28459 -0.56451 -0.03812 -0.02739 -0.00709 -53.16478 127.78942 895.38082 -0.01017 0.00000 0.00000 0.00000 + C 0.04998 2.33330 -0.34505 -0.03109 -0.01058 -0.02100 569.96747 -146.61579 -212.60601 -0.01911 0.00000 0.00000 0.00000 + C 6.40150 3.48336 -0.45974 -0.00179 0.04268 0.00073 66.92367 -745.99669 667.61920 0.00906 0.00000 0.00000 0.00000 + C 7.81665 3.57690 -0.35155 0.00958 -0.04044 0.00339 -247.74419 1045.62070 986.79269 0.00922 0.00000 0.00000 0.00000 + C 2.79336 2.61632 10.46071 0.04348 -0.00531 0.00294 644.11362 -498.89645 -617.39412 -0.01959 0.00000 0.00000 0.00000 + C 5.67687 2.66148 10.64061 -0.01652 0.02393 0.01136 -284.82852 298.04442 319.94406 -0.00188 0.00000 0.00000 0.00000 + C 3.52008 3.86297 10.52328 0.01082 -0.02972 -0.00607 17.39652 293.44367 656.10096 0.01627 0.00000 0.00000 0.00000 + C 4.94854 3.91314 10.65014 0.00473 -0.01445 -0.00155 -289.19386 487.33593 375.59685 -0.02445 0.00000 0.00000 0.00000 + C 1.45863 -0.20474 -0.62424 -0.04208 0.03779 0.02219 820.80356 -202.62796 481.20572 -0.01801 0.00000 0.00000 0.00000 + C 4.29441 -0.21042 -0.74383 -0.01531 -0.01700 0.00198 87.82816 -33.02098 -744.60395 -0.00299 0.00000 0.00000 0.00000 + C 2.13600 1.06276 -0.69678 0.03294 -0.06007 -0.00673 -741.09632 25.51275 -289.04532 0.00046 0.00000 0.00000 0.00000 + C 3.60716 0.99957 -0.80604 -0.05025 0.02978 0.00371 285.98417 -32.92530 518.21943 0.00318 0.00000 0.00000 0.00000 + C 7.05165 0.16440 10.75238 0.05283 0.00330 -0.02239 402.54594 -267.37612 1263.84729 -0.00614 0.00000 0.00000 0.00000 + C 1.39573 0.19462 10.43542 0.00966 -0.00700 0.00835 61.49368 197.78410 -728.16030 -0.00524 0.00000 0.00000 0.00000 + C 7.80117 1.38578 10.58541 -0.01929 -0.00005 0.03378 877.39419 -665.24039 690.16244 -0.00104 0.00000 0.00000 0.00000 + C 0.69696 1.41206 10.56355 -0.00467 0.01199 -0.02737 375.06843 -83.44818 -665.29012 -0.00235 0.00000 0.00000 0.00000 + C 1.44043 2.24330 -0.59478 -0.00493 0.05347 0.00893 -185.22766 -912.51907 -440.19476 0.00986 0.00000 0.00000 0.00000 + C 4.23913 2.26000 -0.81198 0.06433 -0.02234 0.02333 -554.42826 -20.35955 -369.17956 -0.00228 0.00000 0.00000 0.00000 + C 2.15338 3.50361 -0.69717 -0.01987 -0.02370 0.00066 -320.90647 521.79591 -112.77010 0.00778 0.00000 0.00000 0.00000 + C 3.54261 3.44880 -0.78457 0.02182 0.04790 -0.00239 225.58963 478.39218 -341.40194 0.00824 0.00000 0.00000 0.00000 + C 7.07713 2.61708 10.74110 0.02678 0.00522 -0.02688 873.22821 269.82237 -320.18476 0.00520 0.00000 0.00000 0.00000 + C 1.38241 2.67757 10.41685 0.01287 -0.04569 0.01671 -201.40304 608.82433 -53.53204 0.00707 0.00000 0.00000 0.00000 + C 7.80682 3.83831 10.66701 -0.03000 0.02258 0.00522 327.31319 -414.67932 667.98433 -0.00915 0.00000 0.00000 0.00000 + C 0.68886 3.88190 10.47322 -0.00948 0.01147 0.00604 352.92918 339.49948 -721.00596 0.00941 0.00000 0.00000 0.00000 +32 +time= 898.000 (fs) Energy= -186.52315 (Hartree) Temperature= 399.875 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.67146 -0.17228 -0.54923 0.03711 -0.03261 0.00176 -727.30993 463.10259 -213.98878 -0.00476 0.00000 0.00000 0.00000 + C -0.02994 -0.13587 -0.35050 0.06144 0.01048 -0.02675 -876.32362 -678.02960 178.43810 -0.00510 0.00000 0.00000 0.00000 + C 6.41138 1.03531 -0.42826 -0.03001 0.02836 -0.01301 -524.99882 -129.18497 -1261.52712 0.00411 0.00000 0.00000 0.00000 + C 7.80763 1.10839 -0.38563 0.02826 -0.00994 0.01530 -531.03140 10.85200 -556.41285 0.01038 0.00000 0.00000 0.00000 + C 2.83015 0.14079 10.43793 -0.00306 0.03189 0.01057 279.54968 105.48991 799.62393 0.01097 0.00000 0.00000 0.00000 + C 5.64893 0.24746 10.72507 0.01736 -0.05699 -0.00701 -1223.81151 -120.56818 134.22139 0.01515 0.00000 0.00000 0.00000 + C 3.58734 1.34987 10.53542 -0.05950 0.04737 -0.02014 -26.21593 -230.12719 158.36511 -0.01547 0.00000 0.00000 0.00000 + C 4.98518 1.44186 10.56554 -0.01974 0.00709 0.01677 492.36490 -35.34195 -1259.94398 0.02366 0.00000 0.00000 0.00000 + C 5.71490 2.28473 -0.55585 -0.03961 -0.02856 -0.01113 -210.74833 14.52998 865.99743 -0.00884 0.00000 0.00000 0.00000 + C 0.05439 2.33139 -0.34804 -0.03931 -0.00894 -0.01937 441.46345 -190.34423 -299.48762 -0.02146 0.00000 0.00000 0.00000 + C 6.40209 3.47766 -0.45303 -0.00621 0.05227 0.00039 59.53179 -569.54362 670.56951 0.00572 0.00000 0.00000 0.00000 + C 7.81457 3.58568 -0.34155 0.00852 -0.05757 0.00126 -208.10395 878.42865 1000.76582 0.01243 0.00000 0.00000 0.00000 + C 2.80160 2.61111 10.45465 0.03395 0.00043 0.00512 823.88350 -520.86095 -605.29512 -0.02205 0.00000 0.00000 0.00000 + C 5.67334 2.66545 10.64428 -0.00530 0.02131 0.00942 -353.09864 396.98719 366.86786 -0.00710 0.00000 0.00000 0.00000 + C 3.52070 3.86468 10.52959 0.01001 -0.03319 -0.00768 62.15672 170.56685 630.92985 0.01673 0.00000 0.00000 0.00000 + C 4.94584 3.91742 10.65384 0.00409 -0.01878 -0.00130 -269.60383 427.57563 369.12200 -0.01926 0.00000 0.00000 0.00000 + C 1.46510 -0.20521 -0.61851 -0.05349 0.03730 0.02123 646.85444 -46.40247 572.88214 -0.01679 0.00000 0.00000 0.00000 + C 4.29466 -0.21145 -0.75119 -0.01826 -0.01293 0.00375 24.56282 -103.32703 -736.45446 0.00105 0.00000 0.00000 0.00000 + C 2.12995 1.06053 -0.69995 0.04186 -0.06100 -0.00590 -604.90114 -222.83965 -316.91875 0.00135 0.00000 0.00000 0.00000 + C 3.60795 1.00047 -0.80070 -0.05457 0.02874 0.00052 78.22409 90.17994 533.48819 0.00160 0.00000 0.00000 0.00000 + C 7.05786 0.16186 10.76409 0.03955 0.00355 -0.02357 620.98103 -253.71828 1171.21432 -0.01145 0.00000 0.00000 0.00000 + C 1.39675 0.19631 10.42849 0.01321 -0.00723 0.00946 101.46910 168.84984 -693.68866 -0.00523 0.00000 0.00000 0.00000 + C 7.80915 1.37913 10.59371 -0.02452 0.00510 0.03121 797.66557 -665.43102 829.77952 0.00082 0.00000 0.00000 0.00000 + C 0.70052 1.41172 10.55576 -0.00447 0.01394 -0.02484 355.79095 -33.86801 -778.49263 0.00038 0.00000 0.00000 0.00000 + C 1.43838 2.23638 -0.59882 -0.00461 0.06269 0.00923 -205.57434 -691.44275 -403.34796 0.01115 0.00000 0.00000 0.00000 + C 4.23625 2.25888 -0.81471 0.06535 -0.01720 0.02551 -288.43073 -112.71541 -272.79485 -0.00333 0.00000 0.00000 0.00000 + C 2.14935 3.50785 -0.69827 -0.01095 -0.03109 0.00037 -403.05770 423.82308 -110.08426 0.00565 0.00000 0.00000 0.00000 + C 3.54577 3.45556 -0.78808 0.01462 0.04007 -0.00251 315.81895 676.44041 -351.35266 0.00686 0.00000 0.00000 0.00000 + C 7.08697 2.61999 10.73679 0.01458 -0.00211 -0.02376 983.97867 291.40781 -431.36119 0.00301 0.00000 0.00000 0.00000 + C 1.38093 2.68177 10.41701 0.02107 -0.04961 0.01424 -148.17487 419.91160 15.48354 0.00483 0.00000 0.00000 0.00000 + C 7.80885 3.83510 10.67390 -0.02566 0.02781 0.00288 203.31497 -321.32334 689.49687 -0.00470 0.00000 0.00000 0.00000 + C 0.69200 3.88577 10.46625 -0.01179 0.00942 0.00830 313.77413 386.92318 -696.09472 0.00970 0.00000 0.00000 0.00000 +32 +time= 899.000 (fs) Energy= -186.52106 (Hartree) Temperature= 379.302 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.66572 -0.16900 -0.55130 0.04256 -0.03895 0.00145 -573.84547 328.25030 -206.76410 -0.00508 0.00000 0.00000 0.00000 + C -0.03616 -0.14222 -0.34982 0.06700 0.02427 -0.02600 -622.30623 -634.69166 67.80325 -0.00374 0.00000 0.00000 0.00000 + C 6.40489 1.03519 -0.44142 -0.02489 0.02851 -0.00841 -649.06878 -11.94766 -1315.37497 0.00647 0.00000 0.00000 0.00000 + C 7.80349 1.10809 -0.39056 0.02874 -0.01175 0.01487 -414.18174 -30.26456 -493.20443 0.00672 0.00000 0.00000 0.00000 + C 2.83282 0.14316 10.44636 -0.00653 0.02754 0.00794 266.89011 237.31168 843.27865 0.01038 0.00000 0.00000 0.00000 + C 5.63741 0.24390 10.72612 0.03707 -0.05147 -0.00583 -1152.02540 -356.20209 105.18646 0.01352 0.00000 0.00000 0.00000 + C 3.58462 1.34953 10.53617 -0.05086 0.04823 -0.02125 -272.19047 -34.27941 75.05523 -0.01255 0.00000 0.00000 0.00000 + C 4.98929 1.44180 10.55363 -0.02590 0.00930 0.02027 410.77847 -6.05374 -1190.65580 0.02324 0.00000 0.00000 0.00000 + C 5.71116 2.28370 -0.54765 -0.03887 -0.02702 -0.01472 -374.48639 -103.54994 819.92841 -0.00708 0.00000 0.00000 0.00000 + C 0.05718 2.32912 -0.35184 -0.04533 -0.00747 -0.01745 278.95383 -227.30667 -379.61630 -0.02239 0.00000 0.00000 0.00000 + C 6.40243 3.47413 -0.44631 -0.01026 0.05759 -0.00003 33.85794 -353.45635 672.15228 0.00210 0.00000 0.00000 0.00000 + C 7.81284 3.59209 -0.33149 0.00678 -0.07143 -0.00107 -172.88552 640.40485 1005.93487 0.01489 0.00000 0.00000 0.00000 + C 2.81124 2.60592 10.44881 0.02275 0.00649 0.00715 964.24247 -519.10926 -584.17494 -0.02315 0.00000 0.00000 0.00000 + C 5.66959 2.67030 10.64834 0.00562 0.01657 0.00720 -374.98237 485.09437 405.75605 -0.01169 0.00000 0.00000 0.00000 + C 3.52173 3.86501 10.53558 0.00865 -0.03373 -0.00918 103.53786 33.31468 599.14912 0.01611 0.00000 0.00000 0.00000 + C 4.94331 3.92092 10.65747 0.00313 -0.02314 -0.00115 -252.69461 349.92819 363.70996 -0.01299 0.00000 0.00000 0.00000 + C 1.46935 -0.20413 -0.61191 -0.06169 0.03375 0.01964 425.71846 107.81605 660.60883 -0.01462 0.00000 0.00000 0.00000 + C 4.29415 -0.21302 -0.75840 -0.02021 -0.00698 0.00554 -50.91609 -156.79926 -720.98854 0.00493 0.00000 0.00000 0.00000 + C 2.12563 1.05578 -0.70336 0.04695 -0.05586 -0.00454 -431.79859 -475.03856 -341.35538 0.00205 0.00000 0.00000 0.00000 + C 3.60647 1.00256 -0.79535 -0.05548 0.02540 -0.00254 -147.39196 208.98772 535.60649 0.00009 0.00000 0.00000 0.00000 + C 7.06571 0.15947 10.77483 0.02516 0.00360 -0.02424 784.52528 -239.06933 1073.73182 -0.01580 0.00000 0.00000 0.00000 + C 1.39831 0.19770 10.42194 0.01588 -0.00694 0.01052 156.08086 138.95744 -654.61260 -0.00473 0.00000 0.00000 0.00000 + C 7.81611 1.37269 10.60330 -0.02780 0.01064 0.02770 696.31371 -644.33408 958.75951 0.00238 0.00000 0.00000 0.00000 + C 0.70390 1.41196 10.54695 -0.00434 0.01465 -0.02179 337.31006 23.77549 -881.22312 0.00310 0.00000 0.00000 0.00000 + C 1.43613 2.23206 -0.60247 -0.00301 0.06659 0.00914 -224.62812 -432.27706 -365.23288 0.01141 0.00000 0.00000 0.00000 + C 4.23607 2.25704 -0.81638 0.06263 -0.01019 0.02719 -18.24163 -183.83087 -167.37398 -0.00445 0.00000 0.00000 0.00000 + C 2.14487 3.51080 -0.69936 -0.00226 -0.03553 0.00019 -448.32699 295.28793 -108.58083 0.00349 0.00000 0.00000 0.00000 + C 3.54953 3.46398 -0.79170 0.00745 0.02914 -0.00250 376.25943 842.10616 -361.75697 0.00519 0.00000 0.00000 0.00000 + C 7.09742 2.62282 10.73149 0.00144 -0.00898 -0.01999 1044.26067 282.69381 -529.62311 0.00071 0.00000 0.00000 0.00000 + C 1.38032 2.68392 10.41775 0.02768 -0.05028 0.01153 -61.04796 214.78248 74.30624 0.00221 0.00000 0.00000 0.00000 + C 7.80982 3.83304 10.68091 -0.01913 0.03202 0.00010 97.23876 -206.36205 701.37746 0.00012 0.00000 0.00000 0.00000 + C 0.69465 3.89003 10.45964 -0.01304 0.00551 0.01058 265.05041 425.86143 -661.80668 0.00916 0.00000 0.00000 0.00000 +32 +time= 900.000 (fs) Energy= -186.52128 (Hartree) Temperature= 373.032 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.66174 -0.16732 -0.55331 0.04511 -0.04257 0.00091 -397.85025 167.20378 -200.79156 -0.00502 0.00000 0.00000 0.00000 + C -0.03962 -0.14756 -0.35022 0.06932 0.03501 -0.02476 -345.27753 -534.34523 -39.71969 -0.00229 0.00000 0.00000 0.00000 + C 6.39737 1.03625 -0.45492 -0.01762 0.02670 -0.00369 -751.96419 105.92039 -1350.19457 0.00829 0.00000 0.00000 0.00000 + C 7.80053 1.10730 -0.39487 0.02703 -0.01339 0.01398 -295.35016 -78.87047 -431.75673 0.00311 0.00000 0.00000 0.00000 + C 2.83522 0.14667 10.45512 -0.00943 0.02111 0.00517 239.88967 351.15882 876.05548 0.00910 0.00000 0.00000 0.00000 + C 5.62742 0.23821 10.72694 0.05309 -0.04192 -0.00487 -998.75105 -569.02836 81.04760 0.01135 0.00000 0.00000 0.00000 + C 3.57979 1.35118 10.53604 -0.03944 0.04706 -0.02181 -482.44106 165.09744 -12.83189 -0.00871 0.00000 0.00000 0.00000 + C 4.99233 1.44212 10.54257 -0.03033 0.00971 0.02388 303.71356 32.40366 -1106.88093 0.02097 0.00000 0.00000 0.00000 + C 5.70580 2.28155 -0.54006 -0.03592 -0.02283 -0.01776 -535.17370 -215.26884 759.00576 -0.00487 0.00000 0.00000 0.00000 + C 0.05810 2.32654 -0.35636 -0.04890 -0.00608 -0.01536 91.55609 -258.19034 -451.80911 -0.02184 0.00000 0.00000 0.00000 + C 6.40235 3.47298 -0.43959 -0.01390 0.05865 -0.00060 -8.54910 -115.34280 671.98993 -0.00153 0.00000 0.00000 0.00000 + C 7.81139 3.59554 -0.32147 0.00516 -0.08049 -0.00355 -144.83145 345.06977 1001.48401 0.01622 0.00000 0.00000 0.00000 + C 2.82182 2.60099 10.44327 0.01047 0.01279 0.00899 1058.31505 -492.30781 -554.63847 -0.02282 0.00000 0.00000 0.00000 + C 5.66607 2.67583 10.65269 0.01543 0.00997 0.00477 -351.71497 553.60894 435.47093 -0.01545 0.00000 0.00000 0.00000 + C 3.52313 3.86395 10.54120 0.00672 -0.03140 -0.01053 139.31136 -106.15927 561.13797 0.01447 0.00000 0.00000 0.00000 + C 4.94091 3.92346 10.66106 0.00210 -0.02731 -0.00105 -239.75528 254.22868 358.92197 -0.00596 0.00000 0.00000 0.00000 + C 1.47106 -0.20166 -0.60449 -0.06648 0.02705 0.01741 170.67971 247.33916 741.75517 -0.01171 0.00000 0.00000 0.00000 + C 4.29281 -0.21488 -0.76539 -0.02068 0.00059 0.00744 -134.45426 -185.65643 -698.12777 0.00849 0.00000 0.00000 0.00000 + C 2.12325 1.04872 -0.70696 0.04794 -0.04481 -0.00271 -237.67806 -706.01992 -360.15419 0.00265 0.00000 0.00000 0.00000 + C 3.60271 1.00570 -0.79010 -0.05299 0.02024 -0.00542 -376.76463 313.99207 525.06218 -0.00125 0.00000 0.00000 0.00000 + C 7.07459 0.15723 10.78456 0.01074 0.00359 -0.02448 888.55672 -224.18344 973.44874 -0.01890 0.00000 0.00000 0.00000 + C 1.40052 0.19881 10.41583 0.01747 -0.00625 0.01151 221.74114 110.24891 -611.14743 -0.00370 0.00000 0.00000 0.00000 + C 7.82193 1.36668 10.61403 -0.02904 0.01641 0.02342 581.38833 -600.33690 1073.25878 0.00348 0.00000 0.00000 0.00000 + C 0.70709 1.41280 10.53724 -0.00439 0.01398 -0.01825 319.38727 84.34758 -971.35692 0.00560 0.00000 0.00000 0.00000 + C 1.43376 2.23049 -0.60574 -0.00020 0.06505 0.00870 -237.04932 -156.97335 -327.48750 0.01053 0.00000 0.00000 0.00000 + C 4.23847 2.25478 -0.81693 0.05647 -0.00219 0.02828 240.72695 -225.99078 -55.00972 -0.00566 0.00000 0.00000 0.00000 + C 2.14029 3.51229 -0.70044 0.00527 -0.03675 0.00020 -457.65848 148.36868 -107.81923 0.00130 0.00000 0.00000 0.00000 + C 3.55360 3.47361 -0.79542 0.00054 0.01589 -0.00234 407.05968 962.57546 -372.12471 0.00357 0.00000 0.00000 0.00000 + C 7.10792 2.62527 10.72537 -0.01152 -0.01483 -0.01572 1050.24047 245.55763 -612.33356 -0.00157 0.00000 0.00000 0.00000 + C 1.38086 2.68399 10.41897 0.03216 -0.04767 0.00863 53.39903 6.88616 121.93225 -0.00068 0.00000 0.00000 0.00000 + C 7.81001 3.83230 10.68793 -0.01111 0.03469 -0.00296 18.15062 -73.97015 701.73544 0.00503 0.00000 0.00000 0.00000 + C 0.69676 3.89451 10.45346 -0.01309 0.00003 0.01283 211.14783 448.63697 -618.12225 0.00779 0.00000 0.00000 0.00000 +32 +time= 901.000 (fs) Energy= -186.52355 (Hartree) Temperature= 381.689 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.65963 -0.16741 -0.55528 0.04468 -0.04336 0.00008 -211.32685 -8.78667 -197.06054 -0.00470 0.00000 0.00000 0.00000 + C -0.04020 -0.15146 -0.35164 0.06789 0.04117 -0.02302 -58.68983 -389.61733 -142.12916 -0.00099 0.00000 0.00000 0.00000 + C 6.38913 1.03841 -0.46858 -0.00878 0.02291 0.00100 -824.81787 216.31409 -1365.49026 0.00948 0.00000 0.00000 0.00000 + C 7.79870 1.10596 -0.39861 0.02352 -0.01464 0.01265 -183.60302 -134.24738 -374.00483 -0.00008 0.00000 0.00000 0.00000 + C 2.83723 0.15106 10.46410 -0.01150 0.01325 0.00237 200.89759 438.43027 897.38436 0.00717 0.00000 0.00000 0.00000 + C 5.61963 0.23079 10.72754 0.06476 -0.02905 -0.00423 -779.23142 -742.33654 60.87927 0.00870 0.00000 0.00000 0.00000 + C 3.57334 1.35478 10.53501 -0.02615 0.04353 -0.02184 -645.49798 359.67685 -103.04551 -0.00411 0.00000 0.00000 0.00000 + C 4.99411 1.44285 10.53248 -0.03255 0.00831 0.02761 178.32525 72.53977 -1008.16655 0.01705 0.00000 0.00000 0.00000 + C 5.69897 2.27845 -0.53320 -0.03092 -0.01635 -0.02006 -683.68116 -309.64444 685.54885 -0.00226 0.00000 0.00000 0.00000 + C 0.05699 2.32371 -0.36151 -0.04986 -0.00469 -0.01314 -110.62615 -283.32811 -515.35332 -0.01988 0.00000 0.00000 0.00000 + C 6.40169 3.47425 -0.43290 -0.01694 0.05569 -0.00124 -66.01568 127.16399 669.46552 -0.00489 0.00000 0.00000 0.00000 + C 7.81016 3.59566 -0.31160 0.00430 -0.08360 -0.00619 -123.48306 12.28733 986.76482 0.01616 0.00000 0.00000 0.00000 + C 2.83284 2.59660 10.43809 -0.00241 0.01930 0.01049 1101.59663 -439.44695 -517.50969 -0.02110 0.00000 0.00000 0.00000 + C 5.66319 2.68178 10.65724 0.02351 0.00176 0.00212 -287.90448 594.80922 455.17795 -0.01821 0.00000 0.00000 0.00000 + C 3.52480 3.86159 10.54637 0.00440 -0.02646 -0.01165 167.07690 -235.99724 517.56487 0.01203 0.00000 0.00000 0.00000 + C 4.93860 3.92487 10.66461 0.00141 -0.03091 -0.00099 -231.05200 141.31991 354.54356 0.00143 0.00000 0.00000 0.00000 + C 1.47002 -0.19807 -0.59635 -0.06771 0.01766 0.01457 -104.16748 359.16823 813.70558 -0.00835 0.00000 0.00000 0.00000 + C 4.29061 -0.21671 -0.77206 -0.01943 0.00913 0.00942 -219.97176 -183.21872 -667.41049 0.01155 0.00000 0.00000 0.00000 + C 2.12286 1.03980 -0.71067 0.04499 -0.02893 -0.00051 -39.45127 -891.29166 -371.38106 0.00329 0.00000 0.00000 0.00000 + C 3.59675 1.00968 -0.78507 -0.04717 0.01388 -0.00814 -595.83655 397.66478 502.61244 -0.00239 0.00000 0.00000 0.00000 + C 7.08392 0.15513 10.79328 -0.00298 0.00366 -0.02425 932.94954 -209.36323 872.21021 -0.02059 0.00000 0.00000 0.00000 + C 1.40346 0.19965 10.41019 0.01777 -0.00522 0.01241 293.96898 84.41030 -563.57949 -0.00216 0.00000 0.00000 0.00000 + C 7.82654 1.36136 10.62573 -0.02835 0.02217 0.01845 461.33468 -532.49439 1170.04961 0.00402 0.00000 0.00000 0.00000 + C 0.71010 1.41423 10.52677 -0.00469 0.01202 -0.01431 301.23266 142.15616 -1046.85967 0.00779 0.00000 0.00000 0.00000 + C 1.43138 2.23161 -0.60866 0.00335 0.05874 0.00796 -237.88115 111.96721 -291.55867 0.00861 0.00000 0.00000 0.00000 + C 4.24322 2.25243 -0.81631 0.04707 0.00587 0.02867 474.21410 -235.05932 61.90362 -0.00692 0.00000 0.00000 0.00000 + C 2.13594 3.51225 -0.70151 0.01101 -0.03467 0.00049 -435.85443 -3.58946 -107.02922 -0.00089 0.00000 0.00000 0.00000 + C 3.55770 3.48389 -0.79924 -0.00599 0.00127 -0.00198 409.27757 1028.27756 -381.83622 0.00225 0.00000 0.00000 0.00000 + C 7.11794 2.62711 10.71859 -0.02336 -0.01912 -0.01106 1002.61512 184.23075 -677.36887 -0.00377 0.00000 0.00000 0.00000 + C 1.38272 2.68209 10.42055 0.03434 -0.04204 0.00566 186.36825 -190.20610 157.59819 -0.00366 0.00000 0.00000 0.00000 + C 7.80973 3.83299 10.69483 -0.00247 0.03534 -0.00620 -27.79422 69.47139 689.48514 0.00976 0.00000 0.00000 0.00000 + C 0.69833 3.89900 10.44780 -0.01185 -0.00653 0.01507 157.02906 448.73972 -565.11042 0.00566 0.00000 0.00000 0.00000 +32 +time= 902.000 (fs) Energy= -186.52702 (Hartree) Temperature= 401.476 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.65936 -0.16929 -0.55725 0.04144 -0.04118 -0.00102 -26.57501 -188.08852 -196.76245 -0.00416 0.00000 0.00000 0.00000 + C -0.03798 -0.15365 -0.35401 0.06247 0.04192 -0.02066 222.02203 -219.41555 -237.32802 0.00000 0.00000 0.00000 0.00000 + C 6.38051 1.04152 -0.48219 0.00098 0.01723 0.00563 -861.08652 311.03784 -1361.38814 0.00994 0.00000 0.00000 0.00000 + C 7.79783 1.10401 -0.40183 0.01861 -0.01532 0.01092 -86.36586 -194.80540 -321.72161 -0.00261 0.00000 0.00000 0.00000 + C 2.83876 0.15599 10.47317 -0.01254 0.00480 -0.00042 153.34724 493.20251 907.16330 0.00467 0.00000 0.00000 0.00000 + C 5.61452 0.22216 10.72798 0.07180 -0.01413 -0.00397 -511.45077 -862.44828 43.37876 0.00562 0.00000 0.00000 0.00000 + C 3.56580 1.36017 10.53307 -0.01169 0.03741 -0.02131 -753.59686 539.64790 -193.36638 0.00103 0.00000 0.00000 0.00000 + C 4.99455 1.44392 10.52354 -0.03241 0.00544 0.03132 43.74633 106.87300 -894.05792 0.01186 0.00000 0.00000 0.00000 + C 5.69085 2.27468 -0.52718 -0.02395 -0.00819 -0.02158 -811.50348 -377.26069 602.55956 0.00075 0.00000 0.00000 0.00000 + C 0.05382 2.32068 -0.36721 -0.04815 -0.00330 -0.01092 -316.76490 -302.74930 -569.69245 -0.01674 0.00000 0.00000 0.00000 + C 6.40033 3.47782 -0.42625 -0.01898 0.04919 -0.00195 -136.04379 357.39161 664.30203 -0.00770 0.00000 0.00000 0.00000 + C 7.80910 3.59233 -0.30199 0.00455 -0.08031 -0.00909 -105.69502 -333.36927 961.13084 0.01459 0.00000 0.00000 0.00000 + C 2.84375 2.59300 10.43335 -0.01532 0.02591 0.01165 1091.64245 -359.64836 -474.14827 -0.01812 0.00000 0.00000 0.00000 + C 5.66129 2.68780 10.66188 0.02950 -0.00750 -0.00068 -190.69734 602.09382 463.91001 -0.01992 0.00000 0.00000 0.00000 + C 3.52665 3.85813 10.55106 0.00185 -0.01941 -0.01247 185.26653 -345.41282 469.37347 0.00905 0.00000 0.00000 0.00000 + C 4.93635 3.92501 10.66811 0.00134 -0.03349 -0.00096 -225.21724 13.52897 350.41890 0.00874 0.00000 0.00000 0.00000 + C 1.46618 -0.19374 -0.58761 -0.06521 0.00649 0.01119 -384.09250 432.17557 873.92609 -0.00483 0.00000 0.00000 0.00000 + C 4.28760 -0.21816 -0.77834 -0.01649 0.01787 0.01148 -300.28696 -145.49025 -628.48357 0.01392 0.00000 0.00000 0.00000 + C 2.12432 1.02969 -0.71441 0.03852 -0.01011 0.00189 146.57388 -1010.91180 -373.50660 0.00404 0.00000 0.00000 0.00000 + C 3.58884 1.01423 -0.78038 -0.03818 0.00711 -0.01060 -790.83795 455.02763 468.94011 -0.00331 0.00000 0.00000 0.00000 + C 7.09313 0.15319 10.80100 -0.01550 0.00403 -0.02366 920.64633 -194.23263 771.93158 -0.02082 0.00000 0.00000 0.00000 + C 1.40714 0.20028 10.40507 0.01668 -0.00413 0.01321 367.45770 62.80404 -512.29066 -0.00018 0.00000 0.00000 0.00000 + C 7.82998 1.35695 10.63819 -0.02604 0.02759 0.01287 344.14495 -440.85849 1246.29330 0.00400 0.00000 0.00000 0.00000 + C 0.71292 1.41614 10.51571 -0.00523 0.00885 -0.01000 281.83913 191.86168 -1106.06123 0.00956 0.00000 0.00000 0.00000 + C 1.42914 2.23516 -0.61125 0.00693 0.04873 0.00705 -224.00484 354.83514 -258.66866 0.00590 0.00000 0.00000 0.00000 + C 4.24990 2.25032 -0.81451 0.03470 0.01311 0.02829 668.82584 -210.79605 180.40486 -0.00813 0.00000 0.00000 0.00000 + C 2.13203 3.51078 -0.70256 0.01472 -0.02964 0.00113 -390.29925 -146.92745 -105.03625 -0.00300 0.00000 0.00000 0.00000 + C 3.56154 3.49423 -0.80314 -0.01186 -0.01359 -0.00144 384.53769 1033.51276 -390.03880 0.00134 0.00000 0.00000 0.00000 + C 7.12701 2.62817 10.71136 -0.03328 -0.02129 -0.00618 906.03788 105.18231 -723.13966 -0.00587 0.00000 0.00000 0.00000 + C 1.38600 2.67845 10.42236 0.03426 -0.03403 0.00263 328.35985 -364.04783 180.97672 -0.00658 0.00000 0.00000 0.00000 + C 7.80935 3.83515 10.70146 0.00596 0.03338 -0.00948 -37.99051 215.56161 663.80974 0.01404 0.00000 0.00000 0.00000 + C 0.69941 3.90322 10.44278 -0.00939 -0.01344 0.01718 108.06096 421.72628 -502.82857 0.00291 0.00000 0.00000 0.00000 +32 +time= 903.000 (fs) Energy= -186.53044 (Hartree) Temperature= 425.212 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.66081 -0.17288 -0.55926 0.03568 -0.03596 -0.00233 144.73855 -358.36249 -200.96770 -0.00336 0.00000 0.00000 0.00000 + C -0.03318 -0.15411 -0.35724 0.05318 0.03745 -0.01766 480.29087 -46.10987 -322.73251 0.00064 0.00000 0.00000 0.00000 + C 6.37194 1.04534 -0.49557 0.01095 0.00997 0.01010 -857.05611 382.26610 -1338.11079 0.00956 0.00000 0.00000 0.00000 + C 7.79774 1.10143 -0.40460 0.01281 -0.01529 0.00888 -9.45365 -258.13146 -276.59280 -0.00440 0.00000 0.00000 0.00000 + C 2.83978 0.16112 10.48222 -0.01249 -0.00341 -0.00323 101.47133 513.05501 905.40965 0.00171 0.00000 0.00000 0.00000 + C 5.61237 0.21295 10.72825 0.07434 0.00122 -0.00403 -214.58936 -920.85644 26.95847 0.00213 0.00000 0.00000 0.00000 + C 3.55778 1.36712 10.53026 0.00293 0.02873 -0.02022 -801.95860 694.31492 -281.47948 0.00636 0.00000 0.00000 0.00000 + C 4.99364 1.44521 10.51590 -0.03004 0.00162 0.03483 -90.28446 129.35537 -764.57289 0.00592 0.00000 0.00000 0.00000 + C 5.68175 2.27057 -0.52204 -0.01516 0.00085 -0.02222 -910.52716 -411.11801 513.31889 0.00406 0.00000 0.00000 0.00000 + C 0.04866 2.31751 -0.37335 -0.04387 -0.00202 -0.00873 -515.84298 -316.39016 -614.83919 -0.01275 0.00000 0.00000 0.00000 + C 6.39818 3.48343 -0.41969 -0.01964 0.03967 -0.00263 -214.51919 560.75608 656.21885 -0.00982 0.00000 0.00000 0.00000 + C 7.80823 3.58567 -0.29276 0.00568 -0.07107 -0.01219 -86.91179 -665.40931 923.52576 0.01159 0.00000 0.00000 0.00000 + C 2.85404 2.59048 10.42909 -0.02782 0.03235 0.01240 1028.27799 -252.51518 -425.99762 -0.01405 0.00000 0.00000 0.00000 + C 5.66060 2.69351 10.66649 0.03324 -0.01730 -0.00358 -68.74633 571.07230 461.10647 -0.02054 0.00000 0.00000 0.00000 + C 3.52858 3.85388 10.55524 -0.00065 -0.01085 -0.01299 192.90543 -425.67663 417.80787 0.00588 0.00000 0.00000 0.00000 + C 4.93416 3.92376 10.67158 0.00226 -0.03459 -0.00093 -219.67847 -124.94729 346.43203 0.01551 0.00000 0.00000 0.00000 + C 1.45964 -0.18915 -0.57841 -0.05887 -0.00509 0.00714 -653.70137 458.99236 920.17137 -0.00146 0.00000 0.00000 0.00000 + C 4.28392 -0.21888 -0.78415 -0.01220 0.02591 0.01353 -368.48437 -71.59814 -581.00878 0.01543 0.00000 0.00000 0.00000 + C 2.12738 1.01917 -0.71807 0.02898 0.00945 0.00444 305.83392 -1052.70639 -365.67980 0.00489 0.00000 0.00000 0.00000 + C 3.57935 1.01908 -0.77613 -0.02640 0.00067 -0.01280 -948.72213 484.44268 425.09312 -0.00394 0.00000 0.00000 0.00000 + C 7.10169 0.15142 10.80774 -0.02634 0.00489 -0.02279 856.55628 -177.56844 674.12217 -0.01968 0.00000 0.00000 0.00000 + C 1.41150 0.20073 10.40049 0.01417 -0.00312 0.01394 436.42351 45.74989 -457.66175 0.00216 0.00000 0.00000 0.00000 + C 7.83235 1.35368 10.65119 -0.02248 0.03232 0.00687 236.48685 -326.78817 1299.48977 0.00348 0.00000 0.00000 0.00000 + C 0.71552 1.41843 10.50423 -0.00595 0.00474 -0.00544 260.18633 228.45182 -1147.41581 0.01087 0.00000 0.00000 0.00000 + C 1.42719 2.24072 -0.61354 0.00973 0.03636 0.00607 -195.35066 556.29644 -229.53902 0.00274 0.00000 0.00000 0.00000 + C 4.25803 2.24875 -0.81153 0.01966 0.01891 0.02707 812.30082 -156.58384 297.35317 -0.00910 0.00000 0.00000 0.00000 + C 2.12874 3.50809 -0.70356 0.01642 -0.02228 0.00208 -329.43385 -269.46639 -100.36471 -0.00489 0.00000 0.00000 0.00000 + C 3.56490 3.50400 -0.80710 -0.01687 -0.02751 -0.00066 335.48915 977.32351 -395.99319 0.00081 0.00000 0.00000 0.00000 + C 7.13469 2.62834 10.70388 -0.04082 -0.02105 -0.00120 768.43419 17.16148 -748.69758 -0.00782 0.00000 0.00000 0.00000 + C 1.39070 2.67340 10.42428 0.03209 -0.02425 -0.00032 470.00514 -504.73943 191.84249 -0.00929 0.00000 0.00000 0.00000 + C 7.80921 3.83868 10.70771 0.01347 0.02868 -0.01268 -13.34708 353.57288 624.62026 0.01761 0.00000 0.00000 0.00000 + C 0.70010 3.90688 10.43846 -0.00597 -0.01996 0.01913 69.20720 366.15679 -431.81672 -0.00024 0.00000 0.00000 0.00000 +32 +time= 904.000 (fs) Energy= -186.53259 (Hartree) Temperature= 444.451 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.66373 -0.17795 -0.56136 0.02780 -0.02772 -0.00382 292.23817 -507.04128 -210.56952 -0.00222 0.00000 0.00000 0.00000 + C -0.02618 -0.15303 -0.36120 0.04038 0.02878 -0.01401 700.15635 108.71294 -395.75031 0.00100 0.00000 0.00000 0.00000 + C 6.36383 1.04958 -0.50853 0.02052 0.00166 0.01429 -811.77425 423.47822 -1296.34471 0.00830 0.00000 0.00000 0.00000 + C 7.79817 1.09821 -0.40700 0.00664 -0.01455 0.00661 43.52275 -321.36864 -239.85117 -0.00554 0.00000 0.00000 0.00000 + C 2.84028 0.16611 10.49115 -0.01126 -0.01055 -0.00596 49.82492 498.95406 892.08864 -0.00152 0.00000 0.00000 0.00000 + C 5.61330 0.20379 10.72835 0.07264 0.01528 -0.00433 92.77405 -915.82656 10.31301 -0.00164 0.00000 0.00000 0.00000 + C 3.54989 1.37525 10.52661 0.01685 0.01785 -0.01860 -789.83497 813.10505 -365.07153 0.01147 0.00000 0.00000 0.00000 + C 4.99150 1.44657 10.50969 -0.02571 -0.00257 0.03795 -214.48867 136.04629 -620.55996 -0.00023 0.00000 0.00000 0.00000 + C 5.67202 2.26649 -0.51783 -0.00474 0.00994 -0.02196 -973.22476 -407.61439 421.48516 0.00749 0.00000 0.00000 0.00000 + C 0.04169 2.31427 -0.37986 -0.03724 -0.00095 -0.00657 -697.21064 -324.75329 -650.89855 -0.00822 0.00000 0.00000 0.00000 + C 6.39522 3.49068 -0.41324 -0.01851 0.02769 -0.00324 -295.73729 724.75193 645.36055 -0.01118 0.00000 0.00000 0.00000 + C 7.80760 3.57608 -0.28403 0.00706 -0.05709 -0.01546 -63.41515 -959.25948 873.12848 0.00743 0.00000 0.00000 0.00000 + C 2.86317 2.58929 10.42534 -0.03918 0.03817 0.01273 913.26301 -118.74780 -374.71191 -0.00912 0.00000 0.00000 0.00000 + C 5.66129 2.69851 10.67096 0.03468 -0.02694 -0.00644 68.67868 499.52621 446.32116 -0.02011 0.00000 0.00000 0.00000 + C 3.53048 3.84917 10.55888 -0.00289 -0.00144 -0.01310 190.22361 -470.53522 364.13619 0.00281 0.00000 0.00000 0.00000 + C 4.93205 3.92108 10.67500 0.00440 -0.03374 -0.00092 -210.32484 -267.98186 342.60570 0.02131 0.00000 0.00000 0.00000 + C 1.45067 -0.18477 -0.56892 -0.04855 -0.01556 0.00249 -897.08714 437.92956 949.73024 0.00156 0.00000 0.00000 0.00000 + C 4.27973 -0.21853 -0.78940 -0.00712 0.03216 0.01545 -418.92241 35.52555 -525.06736 0.01589 0.00000 0.00000 0.00000 + C 2.13164 1.00903 -0.72154 0.01682 0.02755 0.00702 425.63270 -1013.65006 -347.29950 0.00571 0.00000 0.00000 0.00000 + C 3.56877 1.02395 -0.77241 -0.01233 -0.00492 -0.01463 -1057.87030 487.20656 372.19817 -0.00423 0.00000 0.00000 0.00000 + C 7.10917 0.14984 10.81354 -0.03511 0.00638 -0.02177 747.63563 -157.34323 579.90130 -0.01736 0.00000 0.00000 0.00000 + C 1.41645 0.20106 10.39649 0.01033 -0.00240 0.01453 495.01847 32.85357 -399.99823 0.00475 0.00000 0.00000 0.00000 + C 7.83378 1.35175 10.66447 -0.01812 0.03597 0.00067 143.54910 -193.15245 1327.91572 0.00255 0.00000 0.00000 0.00000 + C 0.71788 1.42091 10.49253 -0.00674 0.00005 -0.00074 235.57535 248.02796 -1169.88245 0.01163 0.00000 0.00000 0.00000 + C 1.42564 2.24779 -0.61559 0.01115 0.02276 0.00516 -155.13336 706.62421 -204.40648 -0.00052 0.00000 0.00000 0.00000 + C 4.26696 2.24797 -0.80744 0.00239 0.02298 0.02498 893.56962 -78.38574 409.29010 -0.00961 0.00000 0.00000 0.00000 + C 2.12612 3.50447 -0.70448 0.01642 -0.01339 0.00330 -261.55775 -361.57203 -91.73108 -0.00637 0.00000 0.00000 0.00000 + C 3.56755 3.51264 -0.81109 -0.02065 -0.03933 0.00038 265.73251 863.59260 -398.71161 0.00052 0.00000 0.00000 0.00000 + C 7.14069 2.62764 10.69634 -0.04565 -0.01839 0.00373 599.64144 -69.85820 -753.65767 -0.00954 0.00000 0.00000 0.00000 + C 1.39673 2.66735 10.42618 0.02807 -0.01365 -0.00311 602.69615 -605.01724 190.53222 -0.01166 0.00000 0.00000 0.00000 + C 7.80964 3.84341 10.71343 0.01947 0.02143 -0.01572 42.33782 472.15964 572.22080 0.02024 0.00000 0.00000 0.00000 + C 0.70055 3.90971 10.43493 -0.00184 -0.02547 0.02085 44.51118 283.61313 -352.71543 -0.00357 0.00000 0.00000 0.00000 +32 +time= 905.000 (fs) Energy= -186.53255 (Hartree) Temperature= 451.939 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.66781 -0.18416 -0.56363 0.01826 -0.01665 -0.00543 407.20173 -621.63629 -226.31953 -0.00064 0.00000 0.00000 0.00000 + C -0.01751 -0.15075 -0.36573 0.02481 0.01738 -0.00978 867.12265 227.70670 -453.64288 0.00127 0.00000 0.00000 0.00000 + C 6.35656 1.05388 -0.52091 0.02915 -0.00700 0.01818 -726.92448 430.35444 -1237.21167 0.00615 0.00000 0.00000 0.00000 + C 7.79888 1.09440 -0.40912 0.00044 -0.01313 0.00417 70.96455 -381.50983 -212.49066 -0.00622 0.00000 0.00000 0.00000 + C 2.84031 0.17066 10.49982 -0.00890 -0.01600 -0.00867 3.27474 455.32927 867.49029 -0.00476 0.00000 0.00000 0.00000 + C 5.61723 0.19527 10.72828 0.06702 0.02675 -0.00476 393.10370 -852.64698 -7.55941 -0.00553 0.00000 0.00000 0.00000 + C 3.54268 1.38412 10.52219 0.02915 0.00560 -0.01655 -720.14390 886.91862 -441.96017 0.01590 0.00000 0.00000 0.00000 + C 4.98829 1.44782 10.50506 -0.01978 -0.00665 0.04052 -320.78950 125.42884 -463.63882 -0.00605 0.00000 0.00000 0.00000 + C 5.66209 2.26282 -0.51452 0.00704 0.01824 -0.02084 -992.80181 -366.52930 330.70873 0.01078 0.00000 0.00000 0.00000 + C 0.03318 2.31098 -0.38664 -0.02859 -0.00029 -0.00457 -851.16211 -328.69791 -678.04704 -0.00348 0.00000 0.00000 0.00000 + C 6.39150 3.49907 -0.40692 -0.01541 0.01378 -0.00365 -372.28341 839.24068 631.99224 -0.01179 0.00000 0.00000 0.00000 + C 7.80726 3.56413 -0.27593 0.00791 -0.03997 -0.01881 -34.24122 -1195.28230 809.23223 0.00250 0.00000 0.00000 0.00000 + C 2.87068 2.58968 10.42212 -0.04873 0.04269 0.01272 751.27962 39.06329 -322.03001 -0.00365 0.00000 0.00000 0.00000 + C 5.66341 2.70239 10.67515 0.03385 -0.03574 -0.00916 212.08758 388.14913 419.72987 -0.01867 0.00000 0.00000 0.00000 + C 3.53226 3.84441 10.56198 -0.00461 0.00820 -0.01285 178.26056 -476.49016 309.99667 0.00014 0.00000 0.00000 0.00000 + C 4.93013 3.91701 10.67839 0.00789 -0.03079 -0.00091 -192.13512 -407.48745 338.84144 0.02572 0.00000 0.00000 0.00000 + C 1.43969 -0.18104 -0.55932 -0.03421 -0.02369 -0.00276 -1097.82158 373.58448 960.04973 0.00411 0.00000 0.00000 0.00000 + C 4.27525 -0.21684 -0.79402 -0.00198 0.03575 0.01709 -448.37149 168.50477 -461.14736 0.01523 0.00000 0.00000 0.00000 + C 2.13659 1.00003 -0.72472 0.00260 0.04251 0.00958 495.16439 -899.74457 -318.23681 0.00626 0.00000 0.00000 0.00000 + C 3.55768 1.02862 -0.76929 0.00321 -0.00931 -0.01609 -1108.84126 466.84851 311.73830 -0.00409 0.00000 0.00000 0.00000 + C 7.11520 0.14853 10.81844 -0.04142 0.00855 -0.02071 602.49112 -130.98012 489.92642 -0.01413 0.00000 0.00000 0.00000 + C 1.42183 0.20129 10.39310 0.00536 -0.00214 0.01499 537.71579 22.91596 -339.89164 0.00745 0.00000 0.00000 0.00000 + C 7.83447 1.35131 10.67778 -0.01344 0.03824 -0.00558 68.63788 -44.41631 1330.72028 0.00128 0.00000 0.00000 0.00000 + C 0.71995 1.42339 10.48080 -0.00749 -0.00480 0.00400 207.71016 248.22625 -1172.91629 0.01179 0.00000 0.00000 0.00000 + C 1.42454 2.25579 -0.61742 0.01095 0.00890 0.00434 -109.03438 800.71387 -183.05755 -0.00356 0.00000 0.00000 0.00000 + C 4.27600 2.24814 -0.80231 -0.01634 0.02524 0.02208 903.45194 16.62347 512.61179 -0.00946 0.00000 0.00000 0.00000 + C 2.12419 3.50030 -0.70526 0.01505 -0.00388 0.00464 -193.66828 -416.93714 -78.04793 -0.00732 0.00000 0.00000 0.00000 + C 3.56936 3.51965 -0.81506 -0.02289 -0.04798 0.00170 180.35118 700.98778 -397.09567 0.00027 0.00000 0.00000 0.00000 + C 7.14479 2.62618 10.68896 -0.04765 -0.01365 0.00854 410.89386 -145.89086 -738.21600 -0.01094 0.00000 0.00000 0.00000 + C 1.40392 2.66074 10.42796 0.02247 -0.00299 -0.00564 718.76108 -661.44784 177.68932 -0.01350 0.00000 0.00000 0.00000 + C 7.81087 3.84901 10.71850 0.02358 0.01216 -0.01852 122.83188 560.77392 507.23921 0.02180 0.00000 0.00000 0.00000 + C 0.70091 3.91150 10.43227 0.00273 -0.02944 0.02231 36.91411 178.32709 -266.45710 -0.00684 0.00000 0.00000 0.00000 +32 +time= 906.000 (fs) Energy= -186.53001 (Hartree) Temperature= 443.466 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.67263 -0.19107 -0.56611 0.00759 -0.00331 -0.00712 482.67936 -690.45360 -248.69506 0.00140 0.00000 0.00000 0.00000 + C -0.00781 -0.14775 -0.37067 0.00716 0.00480 -0.00517 969.71637 299.59650 -494.03878 0.00167 0.00000 0.00000 0.00000 + C 6.35049 1.05790 -0.53252 0.03633 -0.01518 0.02167 -606.42451 401.43215 -1161.97459 0.00324 0.00000 0.00000 0.00000 + C 7.79961 1.09004 -0.41107 -0.00544 -0.01118 0.00174 72.77752 -435.79998 -195.20998 -0.00664 0.00000 0.00000 0.00000 + C 2.83997 0.17455 10.50814 -0.00555 -0.01943 -0.01126 -33.52379 389.18466 831.70115 -0.00775 0.00000 0.00000 0.00000 + C 5.62393 0.18785 10.72800 0.05789 0.03473 -0.00518 670.18778 -742.03233 -27.16589 -0.00932 0.00000 0.00000 0.00000 + C 3.53669 1.39322 10.51709 0.03896 -0.00685 -0.01418 -599.61505 910.07716 -510.32181 0.01919 0.00000 0.00000 0.00000 + C 4.98427 1.44880 10.50210 -0.01265 -0.01029 0.04238 -402.59175 97.93963 -296.06272 -0.01109 0.00000 0.00000 0.00000 + C 5.65245 2.25991 -0.51208 0.01959 0.02514 -0.01907 -963.71774 -291.09008 244.58309 0.01359 0.00000 0.00000 0.00000 + C 0.02349 2.30768 -0.39361 -0.01849 -0.00018 -0.00268 -969.39038 -329.88183 -696.87087 0.00122 0.00000 0.00000 0.00000 + C 6.38714 3.50803 -0.40075 -0.01037 -0.00142 -0.00388 -435.98922 896.21531 616.93837 -0.01175 0.00000 0.00000 0.00000 + C 7.80724 3.55052 -0.26862 0.00759 -0.02134 -0.02203 -1.52951 -1360.52975 731.49792 -0.00277 0.00000 0.00000 0.00000 + C 2.87618 2.59184 10.41943 -0.05570 0.04512 0.01245 549.79258 215.59388 -269.36603 0.00203 0.00000 0.00000 0.00000 + C 5.66693 2.70479 10.67897 0.03081 -0.04306 -0.01166 352.01849 240.40949 381.90367 -0.01632 0.00000 0.00000 0.00000 + C 3.53385 3.83998 10.56455 -0.00563 0.01753 -0.01223 159.17799 -442.58485 256.93692 -0.00192 0.00000 0.00000 0.00000 + C 4.92854 3.91166 10.68174 0.01263 -0.02580 -0.00095 -159.49889 -534.78414 335.11701 0.02847 0.00000 0.00000 0.00000 + C 1.42730 -0.17828 -0.54983 -0.01608 -0.02869 -0.00851 -1239.27199 275.65106 948.69897 0.00619 0.00000 0.00000 0.00000 + C 4.27068 -0.21368 -0.79792 0.00263 0.03595 0.01837 -456.54932 316.32926 -390.45218 0.01347 0.00000 0.00000 0.00000 + C 2.14165 0.99279 -0.72751 -0.01286 0.05345 0.01209 505.91753 -723.97512 -278.56874 0.00631 0.00000 0.00000 0.00000 + C 3.54673 1.03290 -0.76684 0.01920 -0.01224 -0.01706 -1095.57836 428.36436 245.25371 -0.00346 0.00000 0.00000 0.00000 + C 7.11951 0.14758 10.82249 -0.04485 0.01123 -0.01966 431.23375 -95.62480 404.35372 -0.01027 0.00000 0.00000 0.00000 + C 1.42743 0.20143 10.39032 -0.00047 -0.00239 0.01534 559.87855 14.06428 -277.87229 0.01013 0.00000 0.00000 0.00000 + C 7.83460 1.35244 10.69085 -0.00887 0.03879 -0.01158 13.08449 113.69130 1307.72077 -0.00026 0.00000 0.00000 0.00000 + C 0.72172 1.42567 10.46924 -0.00806 -0.00936 0.00864 176.72960 228.40102 -1156.31997 0.01126 0.00000 0.00000 0.00000 + C 1.42391 2.26417 -0.61907 0.00923 -0.00448 0.00365 -63.74664 837.52743 -165.04387 -0.00618 0.00000 0.00000 0.00000 + C 4.28436 2.24935 -0.79627 -0.03546 0.02589 0.01847 835.88780 121.00867 603.95034 -0.00853 0.00000 0.00000 0.00000 + C 2.12287 3.49597 -0.70585 0.01275 0.00549 0.00605 -131.43005 -432.97802 -58.80805 -0.00764 0.00000 0.00000 0.00000 + C 3.57021 3.52467 -0.81896 -0.02338 -0.05270 0.00325 85.71322 502.63079 -390.02775 -0.00014 0.00000 0.00000 0.00000 + C 7.14693 2.62416 10.68193 -0.04692 -0.00732 0.01310 213.89477 -202.30245 -702.83869 -0.01186 0.00000 0.00000 0.00000 + C 1.41203 2.65400 10.42950 0.01547 0.00702 -0.00784 811.65052 -673.78116 154.40527 -0.01461 0.00000 0.00000 0.00000 + C 7.81307 3.85512 10.72281 0.02555 0.00180 -0.02100 220.30875 611.07395 430.72774 0.02217 0.00000 0.00000 0.00000 + C 0.70140 3.91206 10.43052 0.00742 -0.03166 0.02343 48.20813 56.62721 -174.15136 -0.00983 0.00000 0.00000 0.00000 +32 +time= 907.000 (fs) Energy= -186.52526 (Hartree) Temperature= 418.962 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.67777 -0.19811 -0.56889 -0.00361 0.01141 -0.00876 514.04158 -704.15672 -278.05990 0.00385 0.00000 0.00000 0.00000 + C 0.00218 -0.14456 -0.37583 -0.01184 -0.00761 -0.00039 999.31307 319.44026 -515.36286 0.00232 0.00000 0.00000 0.00000 + C 6.34593 1.06128 -0.54325 0.04165 -0.02208 0.02467 -456.22856 338.66390 -1072.31464 -0.00020 0.00000 0.00000 0.00000 + C 7.80011 1.08522 -0.41295 -0.01057 -0.00886 -0.00065 50.29043 -482.02144 -187.96993 -0.00692 0.00000 0.00000 0.00000 + C 2.83941 0.17764 10.51599 -0.00142 -0.02074 -0.01379 -56.46115 308.83603 785.19348 -0.01020 0.00000 0.00000 0.00000 + C 5.63303 0.18186 10.72752 0.04580 0.03897 -0.00552 909.54829 -598.45761 -48.53718 -0.01272 0.00000 0.00000 0.00000 + C 3.53230 1.40204 10.51140 0.04561 -0.01813 -0.01159 -438.54719 881.73089 -568.89873 0.02099 0.00000 0.00000 0.00000 + C 4.97972 1.44936 10.50089 -0.00470 -0.01336 0.04344 -454.90078 55.38005 -120.78248 -0.01501 0.00000 0.00000 0.00000 + C 5.64362 2.25804 -0.51042 0.03214 0.03009 -0.01687 -882.71717 -187.16076 165.78575 0.01560 0.00000 0.00000 0.00000 + C 0.01303 2.30437 -0.40069 -0.00750 -0.00071 -0.00095 -1045.82644 -330.61556 -707.90104 0.00568 0.00000 0.00000 0.00000 + C 6.38235 3.51694 -0.39474 -0.00383 -0.01721 -0.00392 -478.88197 890.33389 600.94206 -0.01117 0.00000 0.00000 0.00000 + C 7.80754 3.53603 -0.26221 0.00576 -0.00260 -0.02492 29.83801 -1448.77221 640.47727 -0.00795 0.00000 0.00000 0.00000 + C 2.87938 2.59586 10.41725 -0.05934 0.04459 0.01201 319.50796 402.15070 -217.83041 0.00750 0.00000 0.00000 0.00000 + C 5.67172 2.70542 10.68231 0.02567 -0.04837 -0.01382 479.38040 62.36079 333.74261 -0.01320 0.00000 0.00000 0.00000 + C 3.53521 3.83628 10.56662 -0.00584 0.02603 -0.01127 135.88426 -370.12616 206.44492 -0.00325 0.00000 0.00000 0.00000 + C 4.92746 3.90524 10.68505 0.01830 -0.01929 -0.00109 -107.26769 -641.45347 331.23115 0.02935 0.00000 0.00000 0.00000 + C 1.41424 -0.17671 -0.54069 0.00507 -0.03048 -0.01448 -1305.76395 157.03683 913.59083 0.00791 0.00000 0.00000 0.00000 + C 4.26622 -0.20903 -0.80107 0.00632 0.03258 0.01920 -445.66424 464.94832 -314.45267 0.01076 0.00000 0.00000 0.00000 + C 2.14618 0.98776 -0.72979 -0.02847 0.06009 0.01446 452.75409 -502.98863 -228.52299 0.00569 0.00000 0.00000 0.00000 + C 3.53657 1.03668 -0.76509 0.03428 -0.01379 -0.01754 -1016.18058 377.76267 174.76903 -0.00235 0.00000 0.00000 0.00000 + C 7.12197 0.14708 10.82572 -0.04504 0.01410 -0.01872 245.79995 -49.18430 323.10868 -0.00613 0.00000 0.00000 0.00000 + C 1.43301 0.20148 10.38817 -0.00676 -0.00311 0.01553 557.93805 4.17143 -214.40336 0.01262 0.00000 0.00000 0.00000 + C 7.83436 1.35518 10.70345 -0.00478 0.03751 -0.01727 -23.60614 274.07431 1259.91114 -0.00200 0.00000 0.00000 0.00000 + C 0.72316 1.42757 10.45804 -0.00829 -0.01324 0.01313 143.40963 189.67627 -1120.55478 0.00999 0.00000 0.00000 0.00000 + C 1.42365 2.27236 -0.62057 0.00626 -0.01680 0.00309 -25.59948 818.99983 -149.89358 -0.00827 0.00000 0.00000 0.00000 + C 4.29125 2.25163 -0.78947 -0.05332 0.02516 0.01445 689.25901 228.05205 680.35629 -0.00680 0.00000 0.00000 0.00000 + C 2.12208 3.49187 -0.70619 0.00987 0.01397 0.00736 -78.72842 -410.29362 -33.74907 -0.00734 0.00000 0.00000 0.00000 + C 3.57011 3.52752 -0.82272 -0.02222 -0.05312 0.00501 -10.96886 284.71744 -376.51247 -0.00080 0.00000 0.00000 0.00000 + C 7.14713 2.62183 10.67544 -0.04360 -0.00018 0.01727 19.91768 -232.58992 -648.60668 -0.01214 0.00000 0.00000 0.00000 + C 1.42079 2.64755 10.43072 0.00733 0.01577 -0.00965 875.61666 -644.75069 122.06080 -0.01481 0.00000 0.00000 0.00000 + C 7.81633 3.86131 10.72625 0.02530 -0.00851 -0.02300 325.94956 618.51120 343.97492 0.02135 0.00000 0.00000 0.00000 + C 0.70219 3.91132 10.42975 0.01190 -0.03208 0.02417 78.89398 -74.27578 -77.23617 -0.01234 0.00000 0.00000 0.00000 +32 +time= 908.000 (fs) Energy= -186.51926 (Hartree) Temperature= 382.664 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.68276 -0.20468 -0.57204 -0.01458 0.02630 -0.01026 499.10942 -656.97303 -314.23212 0.00651 0.00000 0.00000 0.00000 + C 0.01169 -0.14168 -0.38100 -0.03117 -0.01882 0.00422 950.34617 287.98082 -516.94076 0.00329 0.00000 0.00000 0.00000 + C 6.34309 1.06376 -0.55295 0.04470 -0.02704 0.02708 -284.06673 247.36816 -970.26856 -0.00379 0.00000 0.00000 0.00000 + C 7.80018 1.08003 -0.41486 -0.01468 -0.00644 -0.00285 6.56590 -518.65334 -190.59925 -0.00710 0.00000 0.00000 0.00000 + C 2.83878 0.17987 10.52327 0.00313 -0.02006 -0.01620 -62.37302 223.08564 728.22168 -0.01191 0.00000 0.00000 0.00000 + C 5.64402 0.17749 10.72681 0.03135 0.03966 -0.00570 1098.87431 -437.34830 -71.30096 -0.01543 0.00000 0.00000 0.00000 + C 3.52980 1.41010 10.50523 0.04856 -0.02695 -0.00886 -249.97364 806.78533 -616.74923 0.02113 0.00000 0.00000 0.00000 + C 4.97497 1.44936 10.50148 0.00367 -0.01575 0.04361 -474.35911 0.15563 58.86772 -0.01758 0.00000 0.00000 0.00000 + C 5.63612 2.25741 -0.50946 0.04339 0.03280 -0.01463 -749.87248 -62.75134 96.10411 0.01648 0.00000 0.00000 0.00000 + C 0.00226 2.30104 -0.40781 0.00373 -0.00195 0.00061 -1076.84857 -333.55425 -711.76567 0.00970 0.00000 0.00000 0.00000 + C 6.37740 3.52513 -0.38889 0.00356 -0.03256 -0.00388 -494.72307 819.16140 584.77545 -0.01020 0.00000 0.00000 0.00000 + C 7.80808 3.52144 -0.25684 0.00249 0.01518 -0.02730 53.63660 -1459.53694 537.50048 -0.01263 0.00000 0.00000 0.00000 + C 2.88012 2.60172 10.41557 -0.05896 0.04062 0.01148 74.15570 586.49239 -168.12331 0.01242 0.00000 0.00000 0.00000 + C 5.67758 2.70404 10.68508 0.01856 -0.05122 -0.01545 585.49972 -137.63748 276.67536 -0.00948 0.00000 0.00000 0.00000 + C 3.53633 3.83366 10.56822 -0.00517 0.03327 -0.01009 111.72467 -262.50565 159.88296 -0.00383 0.00000 0.00000 0.00000 + C 4.92715 3.89803 10.68832 0.02433 -0.01181 -0.00141 -31.64711 -721.20169 326.78289 0.02832 0.00000 0.00000 0.00000 + C 1.40139 -0.17640 -0.53215 0.02783 -0.02940 -0.02038 -1284.83310 31.02695 853.75846 0.00934 0.00000 0.00000 0.00000 + C 4.26203 -0.20303 -0.80342 0.00892 0.02591 0.01952 -419.54775 599.66811 -235.02821 0.00739 0.00000 0.00000 0.00000 + C 2.14953 0.98522 -0.73148 -0.04267 0.06282 0.01658 335.00978 -254.52553 -168.66402 0.00435 0.00000 0.00000 0.00000 + C 3.52782 1.03988 -0.76407 0.04696 -0.01405 -0.01751 -874.46848 320.73220 102.31450 -0.00085 0.00000 0.00000 0.00000 + C 7.12256 0.14717 10.82817 -0.04171 0.01680 -0.01790 59.57577 9.11058 245.77442 -0.00201 0.00000 0.00000 0.00000 + C 1.43831 0.20139 10.38667 -0.01303 -0.00418 0.01560 529.97884 -8.69660 -150.13590 0.01478 0.00000 0.00000 0.00000 + C 7.83393 1.35948 10.71534 -0.00135 0.03442 -0.02255 -43.37685 429.16111 1188.56075 -0.00388 0.00000 0.00000 0.00000 + C 0.72425 1.42892 10.44737 -0.00814 -0.01611 0.01742 109.12200 134.93037 -1066.21893 0.00794 0.00000 0.00000 0.00000 + C 1.42365 2.27985 -0.62194 0.00247 -0.02760 0.00264 0.27709 749.56239 -137.07280 -0.00978 0.00000 0.00000 0.00000 + C 4.29594 2.25495 -0.78207 -0.06805 0.02323 0.01036 468.79303 332.06082 740.15118 -0.00445 0.00000 0.00000 0.00000 + C 2.12170 3.48835 -0.70622 0.00673 0.02100 0.00850 -37.93312 -352.53513 -3.24746 -0.00650 0.00000 0.00000 0.00000 + C 3.56908 3.52817 -0.82628 -0.01973 -0.04934 0.00693 -102.84144 65.09972 -355.74438 -0.00175 0.00000 0.00000 0.00000 + C 7.14553 2.61950 10.66967 -0.03794 0.00708 0.02093 -160.36247 -233.34707 -577.14812 -0.01166 0.00000 0.00000 0.00000 + C 1.42985 2.64176 10.43154 -0.00189 0.02279 -0.01106 905.91665 -579.54265 82.19934 -0.01397 0.00000 0.00000 0.00000 + C 7.82063 3.86714 10.72874 0.02284 -0.01774 -0.02446 430.54770 583.34289 248.91761 0.01938 0.00000 0.00000 0.00000 + C 0.70347 3.90925 10.42998 0.01586 -0.03081 0.02451 128.09360 -206.91552 22.75278 -0.01423 0.00000 0.00000 0.00000 +32 +time= 909.000 (fs) Energy= -186.51339 (Hartree) Temperature= 342.393 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.68715 -0.21016 -0.57560 -0.02443 0.03982 -0.01139 438.83484 -548.23794 -356.60353 0.00907 0.00000 0.00000 0.00000 + C 0.01990 -0.13958 -0.38599 -0.04940 -0.02831 0.00838 821.47278 210.16593 -499.43506 0.00446 0.00000 0.00000 0.00000 + C 6.34210 1.06511 -0.56153 0.04529 -0.02959 0.02892 -99.23512 135.57245 -858.23124 -0.00704 0.00000 0.00000 0.00000 + C 7.79964 1.07458 -0.41688 -0.01744 -0.00410 -0.00480 -54.12445 -545.28322 -202.30765 -0.00709 0.00000 0.00000 0.00000 + C 2.83829 0.18127 10.52988 0.00774 -0.01762 -0.01848 -49.42286 140.12047 661.31753 -0.01277 0.00000 0.00000 0.00000 + C 5.65630 0.17476 10.72586 0.01533 0.03738 -0.00569 1228.47800 -273.38617 -94.80728 -0.01717 0.00000 0.00000 0.00000 + C 3.52931 1.41706 10.49870 0.04772 -0.03252 -0.00607 -49.19780 695.36996 -653.30440 0.01961 0.00000 0.00000 0.00000 + C 4.97038 1.44871 10.50387 0.01205 -0.01750 0.04288 -459.17950 -64.97191 239.23916 -0.01878 0.00000 0.00000 0.00000 + C 5.63042 2.25814 -0.50910 0.05198 0.03320 -0.01268 -570.47006 72.83943 35.69631 0.01602 0.00000 0.00000 0.00000 + C -0.00835 2.29762 -0.41490 0.01460 -0.00371 0.00195 -1061.41581 -341.62179 -709.17768 0.01310 0.00000 0.00000 0.00000 + C 6.37260 3.53197 -0.38320 0.01083 -0.04617 -0.00391 -480.01745 684.53047 568.80540 -0.00898 0.00000 0.00000 0.00000 + C 7.80872 3.50747 -0.25259 -0.00177 0.03118 -0.02906 63.91978 -1396.77319 424.69834 -0.01646 0.00000 0.00000 0.00000 + C 2.87842 2.60927 10.41436 -0.05430 0.03323 0.01092 -169.62717 754.41351 -120.58705 0.01654 0.00000 0.00000 0.00000 + C 5.68420 2.70055 10.68721 0.00981 -0.05141 -0.01655 662.21520 -349.40917 212.85718 -0.00535 0.00000 0.00000 0.00000 + C 3.53723 3.83241 10.56940 -0.00359 0.03881 -0.00867 90.36105 -124.94019 118.22655 -0.00376 0.00000 0.00000 0.00000 + C 4.92784 3.89033 10.69153 0.03008 -0.00416 -0.00194 68.92743 -770.02914 320.99449 0.02549 0.00000 0.00000 0.00000 + C 1.38970 -0.17731 -0.52446 0.05006 -0.02616 -0.02575 -1169.76731 -90.54755 769.56536 0.01051 0.00000 0.00000 0.00000 + C 4.25820 -0.19596 -0.80496 0.01062 0.01665 0.01939 -382.66191 706.80486 -154.24702 0.00373 0.00000 0.00000 0.00000 + C 2.15111 0.98527 -0.73248 -0.05377 0.06227 0.01831 158.58802 5.19152 -100.04384 0.00238 0.00000 0.00000 0.00000 + C 3.52102 1.04251 -0.76377 0.05571 -0.01315 -0.01694 -680.33205 262.63279 29.95978 0.00087 0.00000 0.00000 0.00000 + C 7.12143 0.14796 10.82989 -0.03476 0.01888 -0.01721 -112.87644 78.54541 171.84792 0.00181 0.00000 0.00000 0.00000 + C 1.44307 0.20113 10.38582 -0.01881 -0.00550 0.01561 476.09633 -25.99173 -85.57052 0.01646 0.00000 0.00000 0.00000 + C 7.83344 1.36519 10.72629 0.00132 0.02968 -0.02733 -48.95400 571.48009 1095.39167 -0.00581 0.00000 0.00000 0.00000 + C 0.72500 1.42960 10.43743 -0.00764 -0.01781 0.02139 75.45292 68.30025 -994.14367 0.00515 0.00000 0.00000 0.00000 + C 1.42376 2.28621 -0.62320 -0.00171 -0.03640 0.00232 10.47459 635.45076 -126.11252 -0.01072 0.00000 0.00000 0.00000 + C 4.29781 2.25923 -0.77424 -0.07778 0.02022 0.00656 187.43082 428.09859 783.05392 -0.00172 0.00000 0.00000 0.00000 + C 2.12160 3.48569 -0.70590 0.00360 0.02620 0.00937 -10.10844 -265.72506 31.96493 -0.00527 0.00000 0.00000 0.00000 + C 3.56723 3.52678 -0.82955 -0.01645 -0.04192 0.00900 -184.40237 -138.90484 -327.01534 -0.00286 0.00000 0.00000 0.00000 + C 7.14236 2.61746 10.66477 -0.03018 0.01383 0.02398 -317.23342 -204.08978 -490.54435 -0.01032 0.00000 0.00000 0.00000 + C 1.43883 2.63690 10.43191 -0.01188 0.02781 -0.01205 898.10732 -485.30429 36.53182 -0.01205 0.00000 0.00000 0.00000 + C 7.82588 3.87224 10.73022 0.01823 -0.02501 -0.02527 524.99118 509.99762 147.84125 0.01638 0.00000 0.00000 0.00000 + C 0.70540 3.90591 10.43122 0.01900 -0.02807 0.02443 193.67591 -334.29813 124.13955 -0.01542 0.00000 0.00000 0.00000 +32 +time= 910.000 (fs) Energy= -186.50913 (Hartree) Temperature= 307.914 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.69053 -0.21400 -0.57964 -0.03231 0.05037 -0.01191 337.83102 -383.62414 -403.66123 0.01115 0.00000 0.00000 0.00000 + C 0.02607 -0.13865 -0.39064 -0.06469 -0.03586 0.01184 617.21110 93.10601 -464.73465 0.00559 0.00000 0.00000 0.00000 + C 6.34298 1.06525 -0.56892 0.04323 -0.02962 0.03012 88.01023 13.20520 -738.62430 -0.00947 0.00000 0.00000 0.00000 + C 7.79838 1.06896 -0.41910 -0.01861 -0.00197 -0.00640 -126.24895 -562.24740 -222.10114 -0.00671 0.00000 0.00000 0.00000 + C 2.83812 0.18195 10.53573 0.01192 -0.01380 -0.02061 -17.41292 67.25567 584.95363 -0.01276 0.00000 0.00000 0.00000 + C 5.66922 0.17357 10.72467 -0.00143 0.03277 -0.00543 1291.85009 -118.83724 -118.27858 -0.01775 0.00000 0.00000 0.00000 + C 3.53079 1.42267 10.49191 0.04327 -0.03456 -0.00328 148.08576 560.92310 -678.36540 0.01661 0.00000 0.00000 0.00000 + C 4.96629 1.44734 10.50803 0.02004 -0.01865 0.04128 -409.35192 -137.33682 416.59422 -0.01867 0.00000 0.00000 0.00000 + C 5.62686 2.26024 -0.50927 0.05663 0.03141 -0.01128 -355.57489 210.10547 -16.67039 0.01420 0.00000 0.00000 0.00000 + C -0.01836 2.29405 -0.42191 0.02451 -0.00573 0.00317 -1001.07042 -356.96291 -701.06928 0.01570 0.00000 0.00000 0.00000 + C 6.36825 3.53691 -0.37768 0.01694 -0.05654 -0.00426 -435.24380 493.62922 552.69786 -0.00761 0.00000 0.00000 0.00000 + C 7.80928 3.49479 -0.24955 -0.00642 0.04470 -0.03022 56.60108 -1267.86648 304.58306 -0.01919 0.00000 0.00000 0.00000 + C 2.87448 2.61818 10.41361 -0.04533 0.02300 0.01036 -394.12324 891.79229 -75.37848 0.01969 0.00000 0.00000 0.00000 + C 5.69123 2.69493 10.68865 -0.00015 -0.04888 -0.01700 702.76484 -561.98501 144.48489 -0.00106 0.00000 0.00000 0.00000 + C 3.53799 3.83276 10.57022 -0.00121 0.04225 -0.00713 75.49375 35.53348 82.42920 -0.00320 0.00000 0.00000 0.00000 + C 4.92977 3.88246 10.69466 0.03477 0.00305 -0.00273 193.29586 -787.25261 313.02474 0.02106 0.00000 0.00000 0.00000 + C 1.38007 -0.17929 -0.51783 0.06911 -0.02134 -0.03023 -962.79124 -198.69270 663.13443 0.01131 0.00000 0.00000 0.00000 + C 4.25481 -0.18821 -0.80570 0.01172 0.00595 0.01879 -338.75347 775.65440 -74.03256 0.00020 0.00000 0.00000 0.00000 + C 2.15048 0.98790 -0.73272 -0.06027 0.05900 0.01951 -63.73033 262.63205 -24.27763 0.00000 0.00000 0.00000 0.00000 + C 3.51652 1.04459 -0.76417 0.05939 -0.01125 -0.01592 -449.99629 208.26064 -40.02114 0.00259 0.00000 0.00000 0.00000 + C 7.11887 0.14953 10.83090 -0.02446 0.02008 -0.01661 -256.61503 156.60000 100.73191 0.00511 0.00000 0.00000 0.00000 + C 1.44705 0.20064 10.38561 -0.02357 -0.00689 0.01554 398.32337 -48.71962 -20.99552 0.01752 0.00000 0.00000 0.00000 + C 7.83300 1.37213 10.73612 0.00325 0.02361 -0.03158 -43.51334 694.17243 982.43076 -0.00769 0.00000 0.00000 0.00000 + C 0.72544 1.42955 10.42838 -0.00687 -0.01824 0.02500 43.85937 -5.35898 -905.66693 0.00172 0.00000 0.00000 0.00000 + C 1.42379 2.29106 -0.62436 -0.00594 -0.04278 0.00211 3.37888 484.95407 -116.45737 -0.01109 0.00000 0.00000 0.00000 + C 4.29647 2.26435 -0.76614 -0.08088 0.01610 0.00335 -134.15040 511.69671 810.23168 0.00106 0.00000 0.00000 0.00000 + C 2.12165 3.48411 -0.70519 0.00063 0.02935 0.00990 4.76167 -157.40158 70.74706 -0.00382 0.00000 0.00000 0.00000 + C 3.56471 3.52366 -0.83245 -0.01308 -0.03171 0.01110 -252.42663 -312.22604 -289.75136 -0.00391 0.00000 0.00000 0.00000 + C 7.13794 2.61599 10.66085 -0.02066 0.01948 0.02628 -442.01226 -146.92825 -391.35792 -0.00814 0.00000 0.00000 0.00000 + C 1.44732 2.63320 10.43178 -0.02230 0.03064 -0.01266 848.98926 -370.30950 -13.23357 -0.00908 0.00000 0.00000 0.00000 + C 7.83189 3.87631 10.73065 0.01179 -0.02970 -0.02541 600.34101 406.59999 43.42835 0.01249 0.00000 0.00000 0.00000 + C 0.70813 3.90141 10.43347 0.02105 -0.02412 0.02396 272.21782 -450.37142 225.20565 -0.01586 0.00000 0.00000 0.00000 +32 +time= 911.000 (fs) Energy= -186.50766 (Hartree) Temperature= 288.359 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.69257 -0.21575 -0.58417 -0.03741 0.05647 -0.01157 204.23535 -175.38936 -452.86075 0.01237 0.00000 0.00000 0.00000 + C 0.02957 -0.13920 -0.39480 -0.07495 -0.04143 0.01441 349.75676 -55.17140 -415.74334 0.00631 0.00000 0.00000 0.00000 + C 6.34565 1.06415 -0.57506 0.03850 -0.02721 0.03070 266.75456 -109.27745 -614.04977 -0.01069 0.00000 0.00000 0.00000 + C 7.79634 1.06325 -0.42159 -0.01798 -0.00019 -0.00763 -203.21267 -570.38641 -248.51239 -0.00570 0.00000 0.00000 0.00000 + C 2.83844 0.18205 10.54073 0.01531 -0.00889 -0.02256 31.86195 10.16783 499.79409 -0.01194 0.00000 0.00000 0.00000 + C 5.68208 0.17373 10.72327 -0.01811 0.02650 -0.00495 1285.93028 16.62939 -140.67562 -0.01712 0.00000 0.00000 0.00000 + C 3.53406 1.42685 10.48499 0.03597 -0.03348 -0.00049 326.97876 418.00903 -691.87360 0.01243 0.00000 0.00000 0.00000 + C 4.96302 1.44519 10.51391 0.02714 -0.01928 0.03884 -326.52158 -214.44389 587.29140 -0.01742 0.00000 0.00000 0.00000 + C 5.62565 2.26364 -0.50990 0.05664 0.02769 -0.01056 -121.42330 339.93963 -63.26492 0.01118 0.00000 0.00000 0.00000 + C -0.02736 2.29025 -0.42879 0.03295 -0.00762 0.00428 -899.73786 -380.67980 -687.91480 0.01729 0.00000 0.00000 0.00000 + C 6.36460 3.53951 -0.37232 0.02099 -0.06235 -0.00522 -365.22082 259.86758 535.13598 -0.00620 0.00000 0.00000 0.00000 + C 7.80958 3.48396 -0.24775 -0.01075 0.05515 -0.03093 30.06586 -1083.06597 179.66678 -0.02061 0.00000 0.00000 0.00000 + C 2.86866 2.62805 10.41328 -0.03266 0.01106 0.00977 -581.56060 986.85269 -32.49181 0.02177 0.00000 0.00000 0.00000 + C 5.69825 2.68729 10.68939 -0.01075 -0.04373 -0.01678 702.12058 -764.09409 74.24641 0.00314 0.00000 0.00000 0.00000 + C 3.53869 3.83486 10.57075 0.00187 0.04328 -0.00553 70.49199 210.21583 53.00419 -0.00234 0.00000 0.00000 0.00000 + C 4.93314 3.87471 10.69768 0.03777 0.00935 -0.00383 337.06411 -774.64779 301.77493 0.01542 0.00000 0.00000 0.00000 + C 1.37330 -0.18216 -0.51245 0.08227 -0.01552 -0.03355 -677.06526 -286.94102 538.20078 0.01154 0.00000 0.00000 0.00000 + C 4.25191 -0.18020 -0.80566 0.01247 -0.00517 0.01779 -290.31260 800.22814 3.71827 -0.00286 0.00000 0.00000 0.00000 + C 2.14735 0.99296 -0.73216 -0.06122 0.05344 0.02009 -312.93296 506.56903 56.44751 -0.00245 0.00000 0.00000 0.00000 + C 3.51447 1.04621 -0.76523 0.05745 -0.00848 -0.01447 -204.46901 161.73884 -105.81185 0.00407 0.00000 0.00000 0.00000 + C 7.11529 0.15192 10.83122 -0.01136 0.02018 -0.01610 -357.76882 239.59372 32.08005 0.00771 0.00000 0.00000 0.00000 + C 1.45006 0.19987 10.38604 -0.02690 -0.00818 0.01548 300.85303 -77.20211 43.30327 0.01788 0.00000 0.00000 0.00000 + C 7.83270 1.38005 10.74463 0.00457 0.01659 -0.03522 -30.09100 791.75973 851.89899 -0.00939 0.00000 0.00000 0.00000 + C 0.72560 1.42874 10.42035 -0.00592 -0.01750 0.02819 15.46610 -80.78488 -802.25707 -0.00215 0.00000 0.00000 0.00000 + C 1.42358 2.29414 -0.62544 -0.00997 -0.04633 0.00205 -21.18880 308.06076 -107.70326 -0.01092 0.00000 0.00000 0.00000 + C 4.29178 2.27013 -0.75789 -0.07672 0.01093 0.00090 -468.56984 578.23081 824.12559 0.00365 0.00000 0.00000 0.00000 + C 2.12172 3.48375 -0.70407 -0.00206 0.03026 0.01010 7.36111 -36.08049 111.71283 -0.00231 0.00000 0.00000 0.00000 + C 3.56164 3.51923 -0.83489 -0.01031 -0.01960 0.01319 -306.51977 -443.34207 -243.80063 -0.00466 0.00000 0.00000 0.00000 + C 7.13266 2.61532 10.65803 -0.00982 0.02377 0.02780 -527.43796 -66.39603 -282.63980 -0.00520 0.00000 0.00000 0.00000 + C 1.45489 2.63076 10.43112 -0.03263 0.03126 -0.01285 756.77402 -243.63601 -65.52299 -0.00522 0.00000 0.00000 0.00000 + C 7.83838 3.87915 10.73004 0.00397 -0.03174 -0.02489 649.07670 283.76981 -61.57745 0.00796 0.00000 0.00000 0.00000 + C 0.71172 3.89590 10.43672 0.02169 -0.01919 0.02309 359.24169 -550.09404 324.29897 -0.01552 0.00000 0.00000 0.00000 +32 +time= 912.000 (fs) Energy= -186.50941 (Hartree) Temperature= 289.302 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.69307 -0.21517 -0.58917 -0.03926 0.05725 -0.01017 49.56148 58.06278 -500.62988 0.01244 0.00000 0.00000 0.00000 + C 0.02997 -0.14146 -0.39836 -0.07853 -0.04510 0.01596 39.84620 -226.46788 -356.12487 0.00630 0.00000 0.00000 0.00000 + C 6.34990 1.06193 -0.57993 0.03135 -0.02273 0.03071 425.93301 -221.78620 -487.06592 -0.01050 0.00000 0.00000 0.00000 + C 7.79357 1.05754 -0.42439 -0.01551 0.00120 -0.00839 -277.56898 -571.17682 -280.00358 -0.00389 0.00000 0.00000 0.00000 + C 2.83939 0.18178 10.54480 0.01748 -0.00328 -0.02436 95.17248 -26.58059 406.56115 -0.01043 0.00000 0.00000 0.00000 + C 5.69419 0.17500 10.72166 -0.03366 0.01923 -0.00419 1211.05401 126.18174 -161.08143 -0.01540 0.00000 0.00000 0.00000 + C 3.53882 1.42964 10.47806 0.02663 -0.02999 0.00234 475.67535 279.57867 -693.84767 0.00747 0.00000 0.00000 0.00000 + C 4.96088 1.44225 10.52139 0.03288 -0.01949 0.03564 -214.32189 -294.15040 747.92194 -0.01524 0.00000 0.00000 0.00000 + C 5.62678 2.26819 -0.51097 0.05203 0.02235 -0.01042 112.75900 454.41776 -106.85704 0.00729 0.00000 0.00000 0.00000 + C -0.03500 2.28613 -0.43549 0.03940 -0.00886 0.00538 -763.50163 -412.17272 -670.17409 0.01769 0.00000 0.00000 0.00000 + C 6.36182 3.53953 -0.36719 0.02249 -0.06265 -0.00695 -278.45660 2.06522 513.62169 -0.00479 0.00000 0.00000 0.00000 + C 7.80944 3.47541 -0.24723 -0.01414 0.06198 -0.03121 -14.38960 -855.06741 51.86246 -0.02066 0.00000 0.00000 0.00000 + C 2.86150 2.63838 10.41336 -0.01716 -0.00117 0.00909 -716.60395 1032.59283 7.96178 0.02271 0.00000 0.00000 0.00000 + C 5.70482 2.67784 10.68944 -0.02115 -0.03626 -0.01587 657.66734 -944.89950 4.90968 0.00704 0.00000 0.00000 0.00000 + C 3.53948 3.83875 10.57106 0.00542 0.04165 -0.00398 78.20486 389.13740 30.19130 -0.00136 0.00000 0.00000 0.00000 + C 4.93807 3.86735 10.70054 0.03862 0.01454 -0.00518 493.21708 -735.98944 285.99161 0.00900 0.00000 0.00000 0.00000 + C 1.36993 -0.18567 -0.50845 0.08742 -0.00903 -0.03548 -336.93098 -351.09995 399.55468 0.01097 0.00000 0.00000 0.00000 + C 4.24952 -0.17242 -0.80489 0.01314 -0.01563 0.01647 -238.74501 778.85945 77.33552 -0.00521 0.00000 0.00000 0.00000 + C 2.14169 1.00024 -0.73076 -0.05647 0.04577 0.01998 -566.05338 727.50745 139.57710 -0.00458 0.00000 0.00000 0.00000 + C 3.51481 1.04748 -0.76688 0.05012 -0.00499 -0.01262 33.05362 126.66269 -165.56019 0.00509 0.00000 0.00000 0.00000 + C 7.11124 0.15515 10.83088 0.00350 0.01923 -0.01565 -404.72465 323.00553 -34.41453 0.00952 0.00000 0.00000 0.00000 + C 1.45196 0.19876 10.38711 -0.02843 -0.00924 0.01539 189.62784 -111.03789 107.37295 0.01747 0.00000 0.00000 0.00000 + C 7.83259 1.38865 10.75170 0.00537 0.00904 -0.03822 -11.21421 860.35744 706.35464 -0.01079 0.00000 0.00000 0.00000 + C 0.72550 1.42721 10.41350 -0.00499 -0.01572 0.03088 -9.03490 -153.13232 -685.64329 -0.00621 0.00000 0.00000 0.00000 + C 1.42296 2.29530 -0.62643 -0.01368 -0.04670 0.00216 -62.41001 116.51546 -99.18823 -0.01022 0.00000 0.00000 0.00000 + C 4.28393 2.27636 -0.74962 -0.06558 0.00472 -0.00084 -785.77341 623.40471 827.89493 0.00585 0.00000 0.00000 0.00000 + C 2.12171 3.48464 -0.70254 -0.00435 0.02897 0.00992 -1.14879 89.02777 153.50951 -0.00087 0.00000 0.00000 0.00000 + C 3.55815 3.51398 -0.83678 -0.00848 -0.00650 0.01517 -349.14321 -524.40214 -189.20486 -0.00491 0.00000 0.00000 0.00000 + C 7.12698 2.61564 10.65635 0.00168 0.02648 0.02853 -568.04736 31.88646 -167.63348 -0.00170 0.00000 0.00000 0.00000 + C 1.46111 2.62962 10.42994 -0.04214 0.02975 -0.01270 621.87611 -114.39929 -118.60738 -0.00068 0.00000 0.00000 0.00000 + C 7.84503 3.88067 10.72839 -0.00461 -0.03123 -0.02378 665.50089 152.52411 -164.42706 0.00305 0.00000 0.00000 0.00000 + C 0.71621 3.88961 10.44091 0.02074 -0.01349 0.02194 448.91928 -629.42490 419.84253 -0.01443 0.00000 0.00000 0.00000 +32 +time= 913.000 (fs) Energy= -186.51394 (Hartree) Temperature= 310.709 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.69194 -0.21222 -0.59460 -0.03784 0.05266 -0.00770 -112.78624 294.76807 -542.61690 0.01127 0.00000 0.00000 0.00000 + C 0.02712 -0.14559 -0.40126 -0.07475 -0.04688 0.01653 -284.87339 -412.94523 -290.07166 0.00539 0.00000 0.00000 0.00000 + C 6.35546 1.05878 -0.58353 0.02203 -0.01659 0.03009 555.52994 -315.78378 -360.04636 -0.00898 0.00000 0.00000 0.00000 + C 7.79015 1.05188 -0.42753 -0.01118 0.00221 -0.00865 -341.69563 -566.21207 -314.62711 -0.00123 0.00000 0.00000 0.00000 + C 2.84106 0.18138 10.54786 0.01819 0.00274 -0.02592 167.42262 -40.15404 305.91474 -0.00835 0.00000 0.00000 0.00000 + C 5.70491 0.17705 10.71987 -0.04697 0.01140 -0.00315 1071.89019 205.68776 -178.35148 -0.01280 0.00000 0.00000 0.00000 + C 3.54468 1.43120 10.47121 0.01632 -0.02495 0.00513 585.76776 155.55822 -684.10112 0.00215 0.00000 0.00000 0.00000 + C 4.96010 1.43850 10.53034 0.03673 -0.01933 0.03172 -78.38582 -374.75797 895.33256 -0.01234 0.00000 0.00000 0.00000 + C 5.63006 2.27366 -0.51247 0.04357 0.01563 -0.01065 327.87763 546.82760 -149.88718 0.00300 0.00000 0.00000 0.00000 + C -0.04100 2.28164 -0.44197 0.04344 -0.00904 0.00654 -600.63312 -448.82805 -647.87575 0.01681 0.00000 0.00000 0.00000 + C 6.35996 3.53696 -0.36234 0.02146 -0.05727 -0.00948 -185.48474 -256.96289 484.93323 -0.00339 0.00000 0.00000 0.00000 + C 7.80871 3.46942 -0.24800 -0.01612 0.06475 -0.03125 -72.87628 -598.83167 -77.11486 -0.01942 0.00000 0.00000 0.00000 + C 2.85362 2.64866 10.41382 -0.00022 -0.01246 0.00842 -787.58833 1027.73676 45.62280 0.02251 0.00000 0.00000 0.00000 + C 5.71053 2.66689 10.68884 -0.03047 -0.02689 -0.01433 570.20904 -1094.81432 -60.65662 0.01038 0.00000 0.00000 0.00000 + C 3.54048 3.84437 10.57119 0.00920 0.03731 -0.00257 100.58230 561.34040 13.77889 -0.00037 0.00000 0.00000 0.00000 + C 4.94460 3.86059 10.70319 0.03703 0.01851 -0.00679 652.89124 -675.90639 264.62695 0.00229 0.00000 0.00000 0.00000 + C 1.37017 -0.18956 -0.50592 0.08369 -0.00214 -0.03603 24.48007 -388.46535 252.93119 0.00948 0.00000 0.00000 0.00000 + C 4.24768 -0.16527 -0.80343 0.01360 -0.02468 0.01489 -184.42470 714.20971 145.50026 -0.00684 0.00000 0.00000 0.00000 + C 2.13369 1.00941 -0.72854 -0.04660 0.03599 0.01912 -799.56151 916.74506 222.23734 -0.00603 0.00000 0.00000 0.00000 + C 3.51721 1.04854 -0.76906 0.03840 -0.00100 -0.01044 240.27496 106.01605 -217.69569 0.00553 0.00000 0.00000 0.00000 + C 7.10734 0.15918 10.82989 0.01873 0.01732 -0.01526 -390.25983 402.49509 -99.05624 0.01047 0.00000 0.00000 0.00000 + C 1.45268 0.19727 10.38882 -0.02800 -0.00998 0.01533 72.07291 -149.27221 171.06148 0.01629 0.00000 0.00000 0.00000 + C 7.83270 1.39763 10.75718 0.00581 0.00142 -0.04050 10.98095 897.72572 548.39967 -0.01174 0.00000 0.00000 0.00000 + C 0.72521 1.42503 10.40792 -0.00419 -0.01317 0.03303 -29.70165 -218.14489 -557.90935 -0.01018 0.00000 0.00000 0.00000 + C 1.42177 2.29454 -0.62733 -0.01707 -0.04365 0.00247 -118.99723 -76.56936 -90.21085 -0.00905 0.00000 0.00000 0.00000 + C 4.27336 2.28279 -0.74137 -0.04875 -0.00231 -0.00203 -1056.93312 642.91076 824.46793 0.00759 0.00000 0.00000 0.00000 + C 2.12152 3.48673 -0.70059 -0.00617 0.02560 0.00936 -19.15692 208.80010 194.58745 0.00042 0.00000 0.00000 0.00000 + C 3.55431 3.50847 -0.83804 -0.00778 0.00675 0.01693 -384.23660 -551.29500 -126.43148 -0.00453 0.00000 0.00000 0.00000 + C 7.12137 2.61706 10.65585 0.01311 0.02756 0.02852 -561.09859 141.35066 -49.62001 0.00211 0.00000 0.00000 0.00000 + C 1.46558 2.62971 10.42823 -0.04992 0.02625 -0.01220 447.61269 8.60515 -171.03670 0.00422 0.00000 0.00000 0.00000 + C 7.85150 3.88090 10.72577 -0.01323 -0.02848 -0.02219 646.43274 23.39773 -262.69516 -0.00196 0.00000 0.00000 0.00000 + C 0.72155 3.88276 10.44602 0.01805 -0.00722 0.02051 534.66867 -685.23161 510.61003 -0.01267 0.00000 0.00000 0.00000 +32 +time= 914.000 (fs) Energy= -186.52000 (Hartree) Temperature= 346.728 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.68925 -0.20710 -0.60034 -0.03358 0.04349 -0.00423 -269.25588 512.48088 -574.36996 0.00899 0.00000 0.00000 0.00000 + C 0.02118 -0.15166 -0.40347 -0.06426 -0.04663 0.01614 -593.94768 -606.79750 -221.67142 0.00364 0.00000 0.00000 0.00000 + C 6.36193 1.05493 -0.58589 0.01106 -0.00938 0.02885 646.61039 -384.37405 -235.57004 -0.00639 0.00000 0.00000 0.00000 + C 7.78627 1.04631 -0.43104 -0.00524 0.00283 -0.00841 -387.92828 -557.08040 -350.33589 0.00212 0.00000 0.00000 0.00000 + C 2.84349 0.18109 10.54984 0.01735 0.00876 -0.02723 242.60405 -28.82877 198.81872 -0.00581 0.00000 0.00000 0.00000 + C 5.71368 0.17958 10.71796 -0.05680 0.00337 -0.00174 877.69494 252.81616 -191.30952 -0.00963 0.00000 0.00000 0.00000 + C 3.55121 1.43172 10.46459 0.00606 -0.01914 0.00792 653.22445 52.38751 -662.80072 -0.00313 0.00000 0.00000 0.00000 + C 4.96083 1.43396 10.54061 0.03820 -0.01883 0.02722 73.46239 -454.69739 1026.57337 -0.00891 0.00000 0.00000 0.00000 + C 5.63514 2.27977 -0.51440 0.03240 0.00776 -0.01099 507.98778 611.45367 -193.83358 -0.00124 0.00000 0.00000 0.00000 + C -0.04521 2.27677 -0.44818 0.04492 -0.00787 0.00780 -421.04432 -486.20756 -620.77261 0.01463 0.00000 0.00000 0.00000 + C 6.35899 3.53202 -0.35788 0.01836 -0.04681 -0.01269 -96.78120 -493.77505 445.80971 -0.00198 0.00000 0.00000 0.00000 + C 7.80731 3.46611 -0.25006 -0.01651 0.06319 -0.03112 -139.52886 -331.12229 -206.23571 -0.01713 0.00000 0.00000 0.00000 + C 2.84574 2.65842 10.41463 0.01657 -0.02190 0.00770 -788.50276 976.20633 80.50364 0.02113 0.00000 0.00000 0.00000 + C 5.71497 2.65483 10.68764 -0.03757 -0.01608 -0.01223 444.20383 -1205.98148 -119.84408 0.01297 0.00000 0.00000 0.00000 + C 3.54187 3.85152 10.57123 0.01295 0.03044 -0.00135 138.59919 715.58615 3.22867 0.00059 0.00000 0.00000 0.00000 + C 4.95266 3.85460 10.70555 0.03305 0.02137 -0.00856 806.00109 -599.37112 236.62034 -0.00428 0.00000 0.00000 0.00000 + C 1.37388 -0.19353 -0.50488 0.07177 0.00488 -0.03525 370.49250 -397.32816 104.05389 0.00706 0.00000 0.00000 0.00000 + C 4.24640 -0.15915 -0.80136 0.01370 -0.03166 0.01314 -128.20689 612.15052 207.14512 -0.00784 0.00000 0.00000 0.00000 + C 2.12377 1.02006 -0.72553 -0.03278 0.02404 0.01759 -992.24539 1065.54686 301.37151 -0.00656 0.00000 0.00000 0.00000 + C 3.52120 1.04956 -0.77167 0.02385 0.00321 -0.00797 399.03518 101.87877 -260.79094 0.00528 0.00000 0.00000 0.00000 + C 7.10421 0.16392 10.82827 0.03279 0.01471 -0.01498 -312.81221 474.11178 -162.08123 0.01053 0.00000 0.00000 0.00000 + C 1.45224 0.19536 10.39117 -0.02567 -0.01028 0.01524 -43.72459 -190.56290 234.50416 0.01437 0.00000 0.00000 0.00000 + C 7.83305 1.40667 10.76099 0.00598 -0.00590 -0.04200 34.97760 903.57698 381.01116 -0.01209 0.00000 0.00000 0.00000 + C 0.72474 1.42230 10.40371 -0.00368 -0.01008 0.03460 -47.04068 -272.61636 -421.25223 -0.01377 0.00000 0.00000 0.00000 + C 1.41987 2.29197 -0.62813 -0.02015 -0.03710 0.00297 -189.59839 -257.03515 -79.93536 -0.00743 0.00000 0.00000 0.00000 + C 4.26077 2.28912 -0.73321 -0.02827 -0.00981 -0.00295 -1258.48353 633.33219 816.14549 0.00886 0.00000 0.00000 0.00000 + C 2.12107 3.48988 -0.69826 -0.00743 0.02040 0.00841 -44.67966 314.63498 233.34254 0.00151 0.00000 0.00000 0.00000 + C 3.55015 3.50323 -0.83861 -0.00805 0.01948 0.01844 -416.41929 -523.37603 -56.37442 -0.00354 0.00000 0.00000 0.00000 + C 7.11630 2.61961 10.65654 0.02344 0.02703 0.02777 -506.92043 255.28923 68.35841 0.00593 0.00000 0.00000 0.00000 + C 1.46800 2.63088 10.42601 -0.05489 0.02099 -0.01140 241.21520 117.14505 -221.39853 0.00916 0.00000 0.00000 0.00000 + C 7.85741 3.87996 10.72222 -0.02114 -0.02395 -0.02017 591.71779 -94.35365 -354.37430 -0.00677 0.00000 0.00000 0.00000 + C 0.72765 3.87561 10.45198 0.01347 -0.00049 0.01888 609.29365 -715.08920 595.46383 -0.01027 0.00000 0.00000 0.00000 +32 +time= 915.000 (fs) Energy= -186.52601 (Hartree) Temperature= 387.729 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.68517 -0.20018 -0.60626 -0.02715 0.03100 -0.00008 -408.07060 692.29026 -591.79694 0.00590 0.00000 0.00000 0.00000 + C 0.01258 -0.15966 -0.40502 -0.04880 -0.04396 0.01493 -859.63649 -799.59143 -154.86662 0.00135 0.00000 0.00000 0.00000 + C 6.36885 1.05070 -0.58705 -0.00089 -0.00162 0.02708 692.35532 -423.16863 -116.21728 -0.00312 0.00000 0.00000 0.00000 + C 7.78218 1.04086 -0.43489 0.00196 0.00314 -0.00769 -409.59438 -545.36773 -385.03842 0.00580 0.00000 0.00000 0.00000 + C 2.84663 0.18117 10.55071 0.01498 0.01446 -0.02825 314.33855 7.37082 86.32874 -0.00296 0.00000 0.00000 0.00000 + C 5.72011 0.18225 10.71598 -0.06197 -0.00455 -0.00002 642.88830 266.75983 -198.43440 -0.00627 0.00000 0.00000 0.00000 + C 3.55799 1.43145 10.45829 -0.00323 -0.01315 0.01066 678.30740 -26.75040 -629.96071 -0.00801 0.00000 0.00000 0.00000 + C 4.96314 1.42863 10.55200 0.03690 -0.01792 0.02223 231.42417 -532.54435 1139.19873 -0.00512 0.00000 0.00000 0.00000 + C 5.64156 2.28620 -0.51680 0.01986 -0.00102 -0.01120 641.95933 643.53216 -239.18518 -0.00504 0.00000 0.00000 0.00000 + C -0.04757 2.27159 -0.45406 0.04373 -0.00537 0.00917 -235.30499 -518.75154 -588.43867 0.01128 0.00000 0.00000 0.00000 + C 6.35878 3.52515 -0.35395 0.01397 -0.03245 -0.01624 -20.87264 -687.31891 393.40979 -0.00055 0.00000 0.00000 0.00000 + C 7.80524 3.46541 -0.25341 -0.01534 0.05733 -0.03078 -207.78304 -69.86430 -334.81522 -0.01403 0.00000 0.00000 0.00000 + C 2.83854 2.66727 10.41575 0.03162 -0.02901 0.00693 -719.99557 885.63452 112.41525 0.01863 0.00000 0.00000 0.00000 + C 5.71786 2.64211 10.68593 -0.04153 -0.00435 -0.00966 288.87688 -1272.45934 -170.32687 0.01471 0.00000 0.00000 0.00000 + C 3.54379 3.85994 10.57120 0.01643 0.02144 -0.00035 192.14833 841.43843 -2.26671 0.00153 0.00000 0.00000 0.00000 + C 4.96209 3.84949 10.70757 0.02687 0.02321 -0.01040 942.67811 -511.01685 201.32261 -0.01030 0.00000 0.00000 0.00000 + C 1.38055 -0.19730 -0.50530 0.05359 0.01179 -0.03338 667.23310 -377.17405 -41.60702 0.00389 0.00000 0.00000 0.00000 + C 4.24568 -0.15434 -0.79875 0.01314 -0.03626 0.01125 -71.55835 481.22872 261.53725 -0.00835 0.00000 0.00000 0.00000 + C 2.11249 1.03171 -0.72178 -0.01636 0.01005 0.01539 -1127.75953 1164.94504 374.17732 -0.00613 0.00000 0.00000 0.00000 + C 3.52617 1.05071 -0.77460 0.00817 0.00725 -0.00531 497.65227 115.15876 -293.65340 0.00436 0.00000 0.00000 0.00000 + C 7.10244 0.16927 10.82603 0.04396 0.01152 -0.01483 -177.23953 534.90723 -223.95263 0.00968 0.00000 0.00000 0.00000 + C 1.45074 0.19303 10.39414 -0.02157 -0.01002 0.01512 -149.83925 -233.05519 297.57829 0.01180 0.00000 0.00000 0.00000 + C 7.83365 1.41546 10.76307 0.00600 -0.01267 -0.04271 59.71806 879.16247 207.44532 -0.01171 0.00000 0.00000 0.00000 + C 0.72412 1.41916 10.40092 -0.00336 -0.00668 0.03556 -62.22516 -314.28338 -278.11715 -0.01674 0.00000 0.00000 0.00000 + C 1.41714 2.28786 -0.62881 -0.02295 -0.02729 0.00368 -272.89826 -410.41495 -67.55682 -0.00538 0.00000 0.00000 0.00000 + C 4.24702 2.29505 -0.72517 -0.00634 -0.01718 -0.00380 -1375.37001 592.75267 804.02763 0.00966 0.00000 0.00000 0.00000 + C 2.12032 3.49387 -0.69558 -0.00802 0.01379 0.00713 -75.38622 398.97552 268.18936 0.00239 0.00000 0.00000 0.00000 + C 3.54565 3.49881 -0.83841 -0.00884 0.03084 0.01964 -449.69224 -442.83500 19.92709 -0.00203 0.00000 0.00000 0.00000 + C 7.11220 2.62328 10.65837 0.03170 0.02496 0.02638 -409.98690 367.02210 183.24238 0.00940 0.00000 0.00000 0.00000 + C 1.46814 2.63292 10.42333 -0.05608 0.01424 -0.01033 14.28422 203.90294 -268.46567 0.01376 0.00000 0.00000 0.00000 + C 7.86246 3.87803 10.71785 -0.02765 -0.01805 -0.01790 504.33549 -193.37461 -437.69819 -0.01110 0.00000 0.00000 0.00000 + C 0.73430 3.86844 10.45871 0.00715 0.00652 0.01704 665.01363 -717.11080 673.59815 -0.00730 0.00000 0.00000 0.00000 +32 +time= 916.000 (fs) Energy= -186.53057 (Hartree) Temperature= 423.474 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.67996 -0.19197 -0.61218 -0.01938 0.01678 0.00448 -520.31089 820.46394 -592.02119 0.00241 0.00000 0.00000 0.00000 + C 0.00197 -0.16947 -0.40595 -0.03049 -0.03853 0.01302 -1061.37680 -981.33419 -93.05609 -0.00109 0.00000 0.00000 0.00000 + C 6.37574 1.04640 -0.58709 -0.01299 0.00614 0.02483 688.68812 -429.88057 -4.16462 0.00042 0.00000 0.00000 0.00000 + C 7.77816 1.03553 -0.43906 0.00982 0.00312 -0.00658 -401.48676 -532.39831 -416.73847 0.00931 0.00000 0.00000 0.00000 + C 2.85039 0.18184 10.55040 0.01131 0.01947 -0.02888 376.27501 67.14923 -30.36432 0.00010 0.00000 0.00000 0.00000 + C 5.72398 0.18473 10.71399 -0.06169 -0.01212 0.00208 386.67149 247.96777 -198.41893 -0.00307 0.00000 0.00000 0.00000 + C 3.56464 1.43064 10.45243 -0.01094 -0.00729 0.01334 664.95826 -81.12810 -585.78918 -0.01222 0.00000 0.00000 0.00000 + C 4.96698 1.42256 10.56431 0.03260 -0.01651 0.01688 383.98044 -606.63629 1231.18903 -0.00110 0.00000 0.00000 0.00000 + C 5.64880 2.29260 -0.51965 0.00704 -0.01037 -0.01111 724.07839 639.33565 -285.38951 -0.00813 0.00000 0.00000 0.00000 + C -0.04811 2.26618 -0.45957 0.03999 -0.00183 0.01058 -54.48392 -540.96329 -550.41027 0.00697 0.00000 0.00000 0.00000 + C 6.35915 3.51693 -0.35068 0.00911 -0.01571 -0.01984 36.90121 -821.49535 326.35793 0.00085 0.00000 0.00000 0.00000 + C 7.80253 3.46708 -0.25803 -0.01298 0.04743 -0.03017 -271.20636 167.19007 -461.97102 -0.01035 0.00000 0.00000 0.00000 + C 2.83264 2.67493 10.41716 0.04356 -0.03371 0.00614 -589.25081 765.69341 141.14621 0.01508 0.00000 0.00000 0.00000 + C 5.71903 2.62920 10.68383 -0.04159 0.00775 -0.00674 117.19388 -1290.45351 -210.15802 0.01554 0.00000 0.00000 0.00000 + C 3.54639 3.86924 10.57117 0.01940 0.01089 0.00037 260.07560 930.07434 -3.62717 0.00243 0.00000 0.00000 0.00000 + C 4.97262 3.84534 10.70915 0.01885 0.02412 -0.01221 1053.77171 -415.04647 158.43876 -0.01540 0.00000 0.00000 0.00000 + C 1.38944 -0.20059 -0.50709 0.03176 0.01821 -0.03057 888.81022 -328.43682 -179.52864 0.00027 0.00000 0.00000 0.00000 + C 4.24551 -0.15103 -0.79566 0.01150 -0.03821 0.00927 -17.22773 331.30791 308.15682 -0.00852 0.00000 0.00000 0.00000 + C 2.10054 1.04377 -0.71741 0.00127 -0.00559 0.01264 -1195.41324 1206.48657 437.91029 -0.00488 0.00000 0.00000 0.00000 + C 3.53149 1.05216 -0.77776 -0.00706 0.01058 -0.00247 531.43172 145.14512 -315.51858 0.00284 0.00000 0.00000 0.00000 + C 7.10248 0.17509 10.82317 0.05092 0.00795 -0.01488 4.51450 582.52707 -285.17637 0.00795 0.00000 0.00000 0.00000 + C 1.44835 0.19029 10.39775 -0.01609 -0.00919 0.01494 -238.99697 -274.46930 360.19595 0.00867 0.00000 0.00000 0.00000 + C 7.83449 1.42373 10.76338 0.00591 -0.01859 -0.04260 84.51196 826.76263 30.93912 -0.01052 0.00000 0.00000 0.00000 + C 0.72335 1.41574 10.39961 -0.00319 -0.00313 0.03588 -76.09420 -341.87804 -131.01743 -0.01886 0.00000 0.00000 0.00000 + C 1.41346 2.28263 -0.62933 -0.02539 -0.01466 0.00452 -367.76976 -523.22646 -52.23501 -0.00299 0.00000 0.00000 0.00000 + C 4.23300 2.30027 -0.71729 0.01494 -0.02362 -0.00480 -1401.56940 521.74026 788.41588 0.01002 0.00000 0.00000 0.00000 + C 2.11924 3.49843 -0.69260 -0.00796 0.00626 0.00552 -108.54663 456.01070 297.75753 0.00310 0.00000 0.00000 0.00000 + C 3.54079 3.49565 -0.83740 -0.00949 0.04002 0.02055 -486.22498 -315.33798 101.21562 -0.00023 0.00000 0.00000 0.00000 + C 7.10941 2.62798 10.66129 0.03695 0.02146 0.02443 -278.92521 470.20977 292.39520 0.01222 0.00000 0.00000 0.00000 + C 1.46596 2.63554 10.42022 -0.05279 0.00637 -0.00902 -217.56928 262.77518 -311.08976 0.01771 0.00000 0.00000 0.00000 + C 7.86636 3.87535 10.71273 -0.03227 -0.01116 -0.01538 390.03010 -268.01612 -511.61037 -0.01470 0.00000 0.00000 0.00000 + C 0.74124 3.86154 10.46615 -0.00075 0.01369 0.01512 694.56032 -690.13880 744.16662 -0.00383 0.00000 0.00000 0.00000 +32 +time= 917.000 (fs) Energy= -186.53274 (Hartree) Temperature= 446.066 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.67396 -0.18307 -0.61791 -0.01098 0.00224 0.00908 -600.40418 889.83112 -573.41578 -0.00108 0.00000 0.00000 0.00000 + C -0.00990 -0.18088 -0.40634 -0.01137 -0.02998 0.01049 -1187.42994 -1140.62692 -39.12455 -0.00329 0.00000 0.00000 0.00000 + C 6.38209 1.04236 -0.58610 -0.02434 0.01334 0.02223 634.98131 -404.48661 98.59040 0.00386 0.00000 0.00000 0.00000 + C 7.77455 1.03034 -0.44349 0.01769 0.00288 -0.00515 -360.84744 -519.51104 -443.86543 0.01217 0.00000 0.00000 0.00000 + C 2.85462 0.18332 10.54891 0.00667 0.02327 -0.02908 423.04786 147.63356 -149.67951 0.00322 0.00000 0.00000 0.00000 + C 5.72530 0.18671 10.71209 -0.05559 -0.01912 0.00444 131.62597 197.85592 -189.73986 -0.00025 0.00000 0.00000 0.00000 + C 3.57084 1.42953 10.44712 -0.01665 -0.00181 0.01589 619.72701 -111.27997 -530.56385 -0.01561 0.00000 0.00000 0.00000 + C 4.97217 1.41581 10.57732 0.02546 -0.01445 0.01131 518.79453 -674.88518 1301.04952 0.00300 0.00000 0.00000 0.00000 + C 5.65633 2.29856 -0.52296 -0.00528 -0.01987 -0.01073 753.20592 596.44242 -331.24506 -0.01036 0.00000 0.00000 0.00000 + C -0.04700 2.26069 -0.46463 0.03397 0.00228 0.01192 110.86513 -548.55031 -506.56122 0.00208 0.00000 0.00000 0.00000 + C 6.35990 3.50807 -0.34824 0.00443 0.00192 -0.02313 74.56794 -886.43748 244.40419 0.00211 0.00000 0.00000 0.00000 + C 7.79928 3.47072 -0.26390 -0.01002 0.03407 -0.02917 -324.86587 363.29838 -586.60723 -0.00633 0.00000 0.00000 0.00000 + C 2.82855 2.68119 10.41883 0.05146 -0.03619 0.00530 -409.14618 626.31592 166.61302 0.01063 0.00000 0.00000 0.00000 + C 5.71848 2.61662 10.68145 -0.03756 0.01976 -0.00361 -54.75320 -1258.40362 -237.95126 0.01549 0.00000 0.00000 0.00000 + C 3.54979 3.87899 10.57115 0.02160 -0.00033 0.00080 340.29909 975.11450 -2.00713 0.00324 0.00000 0.00000 0.00000 + C 4.98394 3.84219 10.71023 0.00942 0.02414 -0.01387 1131.73694 -315.31024 108.06056 -0.01931 0.00000 0.00000 0.00000 + C 1.39964 -0.20312 -0.51015 0.00883 0.02382 -0.02704 1020.12262 -253.15691 -305.84713 -0.00345 0.00000 0.00000 0.00000 + C 4.24581 -0.14929 -0.79220 0.00858 -0.03750 0.00725 30.33767 173.33349 346.58456 -0.00843 0.00000 0.00000 0.00000 + C 2.08864 1.05561 -0.71250 0.01882 -0.02207 0.00951 -1190.12628 1183.38915 490.24643 -0.00310 0.00000 0.00000 0.00000 + C 3.53651 1.05405 -0.78101 -0.02057 0.01271 0.00039 502.26063 188.86977 -325.66186 0.00091 0.00000 0.00000 0.00000 + C 7.10463 0.18125 10.81971 0.05295 0.00403 -0.01515 215.07314 615.37299 -346.60373 0.00537 0.00000 0.00000 0.00000 + C 1.44530 0.18716 10.40197 -0.00958 -0.00769 0.01463 -305.49755 -312.45326 422.06332 0.00513 0.00000 0.00000 0.00000 + C 7.83558 1.43122 10.76192 0.00571 -0.02350 -0.04171 108.96605 749.88358 -145.11218 -0.00847 0.00000 0.00000 0.00000 + C 0.72246 1.41219 10.39979 -0.00305 0.00030 0.03555 -89.28116 -354.82776 17.41654 -0.02000 0.00000 0.00000 0.00000 + C 1.40874 2.27679 -0.62967 -0.02715 -0.00017 0.00543 -472.71262 -583.85765 -33.46298 -0.00035 0.00000 0.00000 0.00000 + C 4.21960 2.30451 -0.70960 0.03388 -0.02825 -0.00603 -1339.79723 424.09086 768.67126 0.00994 0.00000 0.00000 0.00000 + C 2.11782 3.50325 -0.68939 -0.00740 -0.00156 0.00374 -141.44987 481.89283 320.68676 0.00375 0.00000 0.00000 0.00000 + C 3.53553 3.49415 -0.83553 -0.00938 0.04621 0.02121 -525.42473 -149.85855 186.25485 0.00156 0.00000 0.00000 0.00000 + C 7.10815 2.63357 10.66523 0.03866 0.01660 0.02198 -126.14847 558.95233 393.48339 0.01418 0.00000 0.00000 0.00000 + C 1.46160 2.63843 10.41673 -0.04490 -0.00216 -0.00748 -435.82567 289.11071 -348.31159 0.02072 0.00000 0.00000 0.00000 + C 7.86892 3.87221 10.70698 -0.03464 -0.00356 -0.01267 256.61303 -314.18061 -575.13253 -0.01738 0.00000 0.00000 0.00000 + C 0.74816 3.85520 10.47422 -0.00976 0.02067 0.01306 691.48552 -633.56144 806.76808 0.00004 0.00000 0.00000 0.00000 +32 +time= 918.000 (fs) Energy= -186.53228 (Hartree) Temperature= 451.619 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.66750 -0.17408 -0.62327 -0.00252 -0.01149 0.01343 -645.77484 899.10715 -535.80404 -0.00420 0.00000 0.00000 0.00000 + C -0.02225 -0.19352 -0.40630 0.00713 -0.01828 0.00747 -1234.43982 -1264.57211 4.32568 -0.00493 0.00000 0.00000 0.00000 + C 6.38743 1.03886 -0.58420 -0.03402 0.01956 0.01941 534.34392 -349.34237 190.56910 0.00694 0.00000 0.00000 0.00000 + C 7.77168 1.02526 -0.44814 0.02461 0.00250 -0.00352 -287.71024 -507.62744 -465.06551 0.01396 0.00000 0.00000 0.00000 + C 2.85913 0.18575 10.54621 0.00151 0.02542 -0.02879 450.65693 243.85450 -269.84339 0.00624 0.00000 0.00000 0.00000 + C 5.72431 0.18789 10.71038 -0.04417 -0.02524 0.00697 -98.19247 118.80305 -171.28591 0.00210 0.00000 0.00000 0.00000 + C 3.57635 1.42834 10.44248 -0.02021 0.00319 0.01833 550.88823 -118.78326 -464.77651 -0.01802 0.00000 0.00000 0.00000 + C 4.97841 1.40847 10.59080 0.01585 -0.01151 0.00569 624.05689 -734.62128 1347.89768 0.00698 0.00000 0.00000 0.00000 + C 5.66364 2.30371 -0.52672 -0.01649 -0.02887 -0.00999 731.39358 514.29460 -375.53973 -0.01168 0.00000 0.00000 0.00000 + C -0.04449 2.25530 -0.46920 0.02603 0.00642 0.01308 251.32105 -539.12076 -457.18787 -0.00292 0.00000 0.00000 0.00000 + C 6.36083 3.49928 -0.34675 0.00023 0.01897 -0.02595 92.88888 -878.49661 148.83783 0.00308 0.00000 0.00000 0.00000 + C 7.79561 3.47576 -0.27097 -0.00707 0.01805 -0.02769 -366.26190 504.17406 -707.14201 -0.00216 0.00000 0.00000 0.00000 + C 2.82659 2.68596 10.42071 0.05501 -0.03675 0.00442 -196.35849 476.66582 188.61248 0.00556 0.00000 0.00000 0.00000 + C 5.71638 2.60485 10.67893 -0.02972 0.03111 -0.00039 -210.03925 -1176.71881 -252.80258 0.01459 0.00000 0.00000 0.00000 + C 3.55409 3.88873 10.57116 0.02282 -0.01140 0.00097 429.61327 973.73988 1.39273 0.00385 0.00000 0.00000 0.00000 + C 4.99565 3.84003 10.71074 -0.00084 0.02325 -0.01531 1170.69963 -215.51447 50.77069 -0.02182 0.00000 0.00000 0.00000 + C 1.41020 -0.20467 -0.51433 -0.01310 0.02817 -0.02308 1056.62524 -154.66922 -417.57146 -0.00688 0.00000 0.00000 0.00000 + C 4.24647 -0.14911 -0.78843 0.00430 -0.03428 0.00526 65.81231 18.27128 376.61742 -0.00809 0.00000 0.00000 0.00000 + C 2.07751 1.06653 -0.70721 0.03505 -0.03809 0.00620 -1112.28777 1092.14709 529.65236 -0.00116 0.00000 0.00000 0.00000 + C 3.54068 1.05646 -0.78425 -0.03148 0.01329 0.00326 417.21905 241.41962 -323.98962 -0.00124 0.00000 0.00000 0.00000 + C 7.10897 0.18757 10.81562 0.04997 -0.00017 -0.01557 434.00063 632.02911 -409.15455 0.00207 0.00000 0.00000 0.00000 + C 1.44185 0.18372 10.40679 -0.00259 -0.00552 0.01415 -345.11275 -344.25018 482.63340 0.00136 0.00000 0.00000 0.00000 + C 7.83691 1.43775 10.75875 0.00546 -0.02711 -0.04001 132.57943 652.71455 -317.47242 -0.00568 0.00000 0.00000 0.00000 + C 0.72144 1.40866 10.40143 -0.00272 0.00348 0.03458 -101.86293 -353.61124 164.49014 -0.02008 0.00000 0.00000 0.00000 + C 1.40289 2.27095 -0.62977 -0.02773 0.01480 0.00624 -584.96900 -584.58439 -10.95057 0.00243 0.00000 0.00000 0.00000 + C 4.20761 2.30758 -0.70216 0.04921 -0.03040 -0.00760 -1199.69822 307.26832 743.80127 0.00940 0.00000 0.00000 0.00000 + C 2.11610 3.50800 -0.68603 -0.00657 -0.00903 0.00189 -172.01606 475.45615 336.22879 0.00441 0.00000 0.00000 0.00000 + C 3.52989 3.49457 -0.83279 -0.00788 0.04866 0.02175 -564.18332 41.21375 274.04374 0.00306 0.00000 0.00000 0.00000 + C 7.10849 2.63985 10.67007 0.03671 0.01051 0.01911 33.72050 627.57328 484.45621 0.01517 0.00000 0.00000 0.00000 + C 1.45539 2.64124 10.41294 -0.03289 -0.01076 -0.00573 -621.44022 280.17847 -379.16231 0.02258 0.00000 0.00000 0.00000 + C -0.64994 3.86892 10.70070 -0.03465 0.00451 -0.00982 113.39643 -328.88609 -627.43259 -0.01902 0.00000 0.00000 0.00000 + C 0.75467 3.84972 10.48283 -0.01928 0.02705 0.01091 651.13131 -548.11245 860.85153 0.00412 0.00000 0.00000 0.00000 +32 +time= 919.000 (fs) Energy= -186.52960 (Hartree) Temperature= 440.726 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.66094 -0.16557 -0.62807 0.00556 -0.02363 0.01736 -656.17683 851.60496 -480.22997 -0.00673 0.00000 0.00000 0.00000 + C -0.03430 -0.20692 -0.40595 0.02412 -0.00366 0.00404 -1204.95177 -1340.14375 35.25611 -0.00586 0.00000 0.00000 0.00000 + C 6.39137 1.03618 -0.58149 -0.04118 0.02448 0.01649 393.70304 -268.45901 270.86765 0.00948 0.00000 0.00000 0.00000 + C 7.76982 1.02029 -0.45294 0.02976 0.00209 -0.00181 -185.94634 -497.30811 -479.58673 0.01441 0.00000 0.00000 0.00000 + C 2.86370 0.18924 10.54232 -0.00375 0.02544 -0.02792 456.88303 348.96159 -388.81436 0.00895 0.00000 0.00000 0.00000 + C 5.72151 0.18804 10.70896 -0.02858 -0.03013 0.00945 -280.79468 14.45761 -142.43903 0.00400 0.00000 0.00000 0.00000 + C 3.58102 1.42729 10.43859 -0.02169 0.00761 0.02057 467.31693 -105.60902 -388.93716 -0.01936 0.00000 0.00000 0.00000 + C 4.98531 1.40065 10.60451 0.00464 -0.00755 0.00013 689.60556 -782.21473 1371.48686 0.01059 0.00000 0.00000 0.00000 + C 5.67027 2.30765 -0.53089 -0.02620 -0.03658 -0.00893 663.22357 394.91771 -416.81808 -0.01217 0.00000 0.00000 0.00000 + C -0.04090 2.25018 -0.47323 0.01655 0.01011 0.01393 358.95362 -512.57366 -403.05783 -0.00755 0.00000 0.00000 0.00000 + C 6.36177 3.49128 -0.34633 -0.00339 0.03420 -0.02830 93.82659 -800.06857 41.58200 0.00360 0.00000 0.00000 0.00000 + C 7.79166 3.48155 -0.27919 -0.00472 0.00036 -0.02565 -395.47438 578.77936 -821.56516 0.00201 0.00000 0.00000 0.00000 + C 2.82690 2.68921 10.42278 0.05446 -0.03571 0.00346 31.07905 324.70265 206.92937 0.00020 0.00000 0.00000 0.00000 + C 5.71305 2.59437 10.67638 -0.01898 0.04115 0.00284 -332.92828 -1048.11845 -254.37679 0.01295 0.00000 0.00000 0.00000 + C 3.55933 3.89799 10.57121 0.02283 -0.02142 0.00085 523.97529 926.61327 5.46302 0.00411 0.00000 0.00000 0.00000 + C 5.00732 3.83884 10.71061 -0.01145 0.02140 -0.01646 1167.22783 -119.37808 -12.48511 -0.02283 0.00000 0.00000 0.00000 + C 1.42023 -0.20505 -0.51946 -0.03249 0.03085 -0.01891 1002.48056 -38.21205 -512.94417 -0.00975 0.00000 0.00000 0.00000 + C 4.24731 -0.15035 -0.78445 -0.00115 -0.02882 0.00332 83.60392 -123.46153 398.39133 -0.00747 0.00000 0.00000 0.00000 + C 2.06784 1.07588 -0.70165 0.04875 -0.05199 0.00287 -967.35364 934.63521 555.31589 0.00059 0.00000 0.00000 0.00000 + C 3.54355 1.05943 -0.78736 -0.03931 0.01210 0.00602 287.08525 296.36312 -310.48637 -0.00335 0.00000 0.00000 0.00000 + C 7.11538 0.19388 10.81088 0.04259 -0.00466 -0.01604 640.59090 631.31824 -473.50415 -0.00176 0.00000 0.00000 0.00000 + C 1.43829 0.18005 10.41220 0.00445 -0.00267 0.01347 -355.80851 -367.06960 541.17037 -0.00241 0.00000 0.00000 0.00000 + C 7.83846 1.44316 10.75392 0.00508 -0.02938 -0.03761 155.14364 540.62252 -482.86768 -0.00231 0.00000 0.00000 0.00000 + C 0.72031 1.40527 10.40451 -0.00207 0.00625 0.03297 -113.10710 -339.23550 307.51804 -0.01913 0.00000 0.00000 0.00000 + C 1.39589 2.26571 -0.62963 -0.02633 0.02859 0.00688 -699.62277 -523.38372 14.91035 0.00517 0.00000 0.00000 0.00000 + C 4.19765 2.30940 -0.69504 0.06025 -0.02964 -0.00943 -996.22146 181.57692 712.43867 0.00838 0.00000 0.00000 0.00000 + C 2.11411 3.51238 -0.68259 -0.00579 -0.01549 0.00013 -199.17238 438.10418 344.10374 0.00510 0.00000 0.00000 0.00000 + C 3.52392 3.49699 -0.82915 -0.00476 0.04705 0.02218 -596.76044 242.40037 363.99559 0.00413 0.00000 0.00000 0.00000 + C 7.11034 2.64656 10.67571 0.03151 0.00335 0.01587 185.48862 671.01927 563.49798 0.01522 0.00000 0.00000 0.00000 + C 1.44782 2.64359 10.40891 -0.01795 -0.01868 -0.00375 -757.42265 235.67063 -402.80982 0.02315 0.00000 0.00000 0.00000 + C -0.65024 3.86581 10.69402 -0.03232 0.01276 -0.00686 -29.86210 -310.22824 -668.00918 -0.01956 0.00000 0.00000 0.00000 + C 0.76038 3.84536 10.49189 -0.02851 0.03225 0.00862 571.41592 -436.28361 906.00462 0.00819 0.00000 0.00000 0.00000 +32 +time= 920.000 (fs) Energy= -186.52563 (Hartree) Temperature= 417.909 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.65461 -0.15803 -0.63216 0.01291 -0.03372 0.02067 -633.17689 753.88792 -408.42637 -0.00854 0.00000 0.00000 0.00000 + C -0.04535 -0.22048 -0.40543 0.03915 0.01307 0.00038 -1105.20254 -1355.26994 51.98657 -0.00598 0.00000 0.00000 0.00000 + C 6.39360 1.03451 -0.57810 -0.04518 0.02768 0.01359 223.44359 -167.24576 339.08576 0.01140 0.00000 0.00000 0.00000 + C 7.76919 1.01540 -0.45781 0.03242 0.00181 -0.00004 -62.88109 -488.65342 -487.02071 0.01347 0.00000 0.00000 0.00000 + C 2.86811 0.19378 10.53728 -0.00862 0.02299 -0.02645 441.38976 454.13503 -504.20066 0.01116 0.00000 0.00000 0.00000 + C 5.71752 0.18694 10.70792 -0.01053 -0.03334 0.01168 -398.94278 -110.09822 -103.33172 0.00552 0.00000 0.00000 0.00000 + C 3.58480 1.42654 10.43555 -0.02127 0.01136 0.02255 377.65401 -74.15739 -303.87445 -0.01950 0.00000 0.00000 0.00000 + C 4.99240 1.39251 10.61823 -0.00710 -0.00248 -0.00518 708.80600 -813.44368 1372.05811 0.01355 0.00000 0.00000 0.00000 + C 5.67582 2.31009 -0.53542 -0.03403 -0.04219 -0.00750 554.92448 243.66145 -453.72884 -0.01196 0.00000 0.00000 0.00000 + C -0.03663 2.24547 -0.47669 0.00595 0.01299 0.01444 427.36614 -470.78179 -345.42847 -0.01133 0.00000 0.00000 0.00000 + C 6.36256 3.48470 -0.34709 -0.00661 0.04646 -0.03018 79.83034 -658.66725 -75.37886 0.00347 0.00000 0.00000 0.00000 + C 7.78751 3.48735 -0.28846 -0.00330 -0.01781 -0.02313 -414.98480 580.25137 -927.58945 0.00607 0.00000 0.00000 0.00000 + C 2.82946 2.69098 10.42499 0.05051 -0.03332 0.00242 256.24825 177.05088 221.26626 -0.00504 0.00000 0.00000 0.00000 + C 5.70894 2.58559 10.67396 -0.00658 0.04930 0.00594 -411.37533 -877.99103 -242.61853 0.01065 0.00000 0.00000 0.00000 + C 3.56551 3.90637 10.57131 0.02147 -0.02962 0.00047 618.36059 838.03202 9.01991 0.00387 0.00000 0.00000 0.00000 + C 5.01852 3.83853 10.70981 -0.02183 0.01856 -0.01721 1119.90885 -30.91196 -80.51735 -0.02235 0.00000 0.00000 0.00000 + C 1.42891 -0.20416 -0.52537 -0.04833 0.03146 -0.01473 868.14364 89.32116 -591.11262 -0.01182 0.00000 0.00000 0.00000 + C 4.24809 -0.15277 -0.78033 -0.00733 -0.02158 0.00152 78.84208 -242.63641 412.13818 -0.00651 0.00000 0.00000 0.00000 + C 2.06018 1.08307 -0.69598 0.05887 -0.06199 -0.00023 -765.79514 719.67638 567.19829 0.00184 0.00000 0.00000 0.00000 + C 3.54480 1.06289 -0.79021 -0.04397 0.00927 0.00866 124.57301 346.38375 -285.56503 -0.00522 0.00000 0.00000 0.00000 + C 7.12355 0.20000 10.80548 0.03189 -0.00939 -0.01642 816.69290 612.05625 -539.78854 -0.00584 0.00000 0.00000 0.00000 + C 1.43491 0.17627 10.41817 0.01108 0.00083 0.01256 -337.41636 -378.09419 596.87237 -0.00596 0.00000 0.00000 0.00000 + C 7.84022 1.44735 10.74754 0.00453 -0.03011 -0.03451 176.17231 419.15667 -638.32721 0.00139 0.00000 0.00000 0.00000 + C 0.71909 1.40213 10.40895 -0.00090 0.00851 0.03071 -121.67442 -313.37894 443.85524 -0.01723 0.00000 0.00000 0.00000 + C 1.38781 2.26166 -0.62919 -0.02210 0.03946 0.00720 -808.46895 -405.17752 43.40211 0.00768 0.00000 0.00000 0.00000 + C 4.19017 2.30999 -0.68830 0.06684 -0.02607 -0.01147 -747.10830 59.03681 673.46035 0.00688 0.00000 0.00000 0.00000 + C 2.11188 3.51612 -0.67914 -0.00538 -0.02035 -0.00138 -223.10972 374.05824 344.67271 0.00577 0.00000 0.00000 0.00000 + C 3.51776 3.50136 -0.82460 -0.00008 0.04144 0.02253 -616.43755 436.92565 455.71671 0.00475 0.00000 0.00000 0.00000 + C 7.11350 2.65340 10.68200 0.02383 -0.00459 0.01233 315.78352 684.86585 629.12965 0.01441 0.00000 0.00000 0.00000 + C 1.43950 2.64518 10.40473 -0.00172 -0.02507 -0.00152 -831.63279 158.41708 -418.29889 0.02236 0.00000 0.00000 0.00000 + C 7.86812 3.86324 10.68706 -0.02793 0.02086 -0.00381 -163.49586 -257.47932 -696.34625 -0.01898 0.00000 0.00000 0.00000 + C 0.76492 3.84233 10.50131 -0.03649 0.03559 0.00615 453.56305 -302.92968 941.69175 0.01198 0.00000 0.00000 0.00000 +32 +time= 921.000 (fs) Energy= -186.52159 (Hartree) Temperature= 390.501 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.64881 -0.15188 -0.63539 0.01920 -0.04148 0.02334 -579.80419 614.48131 -322.98538 -0.00962 0.00000 0.00000 0.00000 + C -0.05478 -0.23349 -0.40489 0.05169 0.03062 -0.00332 -943.36987 -1301.22394 53.55971 -0.00541 0.00000 0.00000 0.00000 + C 6.39397 1.03398 -0.57415 -0.04567 0.02894 0.01085 36.61637 -52.79568 395.28629 0.01268 0.00000 0.00000 0.00000 + C 7.76990 1.01059 -0.46268 0.03212 0.00177 0.00164 71.14539 -481.17932 -487.18351 0.01133 0.00000 0.00000 0.00000 + C 2.87217 0.19928 10.53114 -0.01272 0.01801 -0.02439 405.73099 549.16784 -613.56380 0.01270 0.00000 0.00000 0.00000 + C 5.71309 0.18446 10.70737 0.00814 -0.03433 0.01343 -442.48287 -247.93723 -55.05839 0.00673 0.00000 0.00000 0.00000 + C 3.58769 1.42627 10.43344 -0.01931 0.01428 0.02422 289.67544 -27.20010 -210.66387 -0.01837 0.00000 0.00000 0.00000 + C 4.99919 1.38427 10.63174 -0.01816 0.00362 -0.01011 679.41676 -823.70909 1350.62743 0.01557 0.00000 0.00000 0.00000 + C 5.67997 2.31078 -0.54027 -0.03975 -0.04484 -0.00570 414.19217 69.20580 -484.75423 -0.01119 0.00000 0.00000 0.00000 + C -0.03211 2.24130 -0.47955 -0.00528 0.01497 0.01455 451.95296 -417.08056 -285.73630 -0.01381 0.00000 0.00000 0.00000 + C 6.36309 3.48003 -0.34909 -0.00969 0.05494 -0.03167 52.47294 -466.55863 -200.16184 0.00263 0.00000 0.00000 0.00000 + C 7.78322 3.49241 -0.29869 -0.00273 -0.03498 -0.02026 -428.65574 506.59620 -1023.24333 0.00982 0.00000 0.00000 0.00000 + C 2.83411 2.69137 10.42731 0.04400 -0.02985 0.00133 465.05431 39.26836 231.25747 -0.00979 0.00000 0.00000 0.00000 + C 5.70455 2.57885 10.67177 0.00602 0.05483 0.00886 -438.59902 -674.17718 -218.05878 0.00787 0.00000 0.00000 0.00000 + C 3.57258 3.91353 10.57141 0.01861 -0.03550 -0.00023 707.10919 715.58124 10.94118 0.00304 0.00000 0.00000 0.00000 + C 5.02882 3.83899 10.70829 -0.03141 0.01476 -0.01758 1029.62557 45.81686 -151.68185 -0.02043 0.00000 0.00000 0.00000 + C 1.43559 -0.20196 -0.53189 -0.06015 0.02968 -0.01074 668.28246 219.38634 -652.01922 -0.01294 0.00000 0.00000 0.00000 + C 4.24858 -0.15609 -0.77614 -0.01363 -0.01315 -0.00008 48.52838 -331.86421 418.41516 -0.00521 0.00000 0.00000 0.00000 + C 2.05496 1.08771 -0.69032 0.06452 -0.06660 -0.00297 -522.41734 463.39130 566.24365 0.00239 0.00000 0.00000 0.00000 + C 3.54423 1.06674 -0.79271 -0.04552 0.00516 0.01113 -57.25007 384.72425 -249.76628 -0.00667 0.00000 0.00000 0.00000 + C 7.13303 0.20573 10.79941 0.01905 -0.01420 -0.01665 948.51266 573.23229 -607.66318 -0.00981 0.00000 0.00000 0.00000 + C 1.43200 0.17252 10.42466 0.01688 0.00479 0.01145 -291.63093 -374.65678 648.79427 -0.00905 0.00000 0.00000 0.00000 + C 7.84217 1.45030 10.73973 0.00372 -0.02932 -0.03085 194.87854 294.67787 -780.99629 0.00512 0.00000 0.00000 0.00000 + C 0.71784 1.39935 10.41466 0.00098 0.01015 0.02786 -125.39791 -278.20223 570.82247 -0.01452 0.00000 0.00000 0.00000 + C 1.37881 2.25924 -0.62846 -0.01445 0.04601 0.00715 -899.84992 -242.01018 73.16522 0.00968 0.00000 0.00000 0.00000 + C 4.18547 2.30950 -0.68204 0.06915 -0.02028 -0.01362 -470.77455 -48.73684 626.03269 0.00499 0.00000 0.00000 0.00000 + C 2.10942 3.51902 -0.67575 -0.00563 -0.02315 -0.00257 -245.36983 289.93025 338.96502 0.00636 0.00000 0.00000 0.00000 + C 3.51159 3.50744 -0.81911 0.00572 0.03236 0.02280 -616.80104 608.24394 548.88284 0.00497 0.00000 0.00000 0.00000 + C 7.11764 2.66006 10.68880 0.01462 -0.01286 0.00860 414.29005 665.86738 680.12051 0.01287 0.00000 0.00000 0.00000 + C 1.43111 2.64572 10.40048 0.01413 -0.02904 0.00101 -838.75062 54.76220 -424.59601 0.02021 0.00000 0.00000 0.00000 + C 7.86533 3.86153 10.67994 -0.02188 0.02823 -0.00075 -279.01391 -171.23594 -712.11468 -0.01731 0.00000 0.00000 0.00000 + C 0.76794 3.84077 10.51098 -0.04239 0.03643 0.00340 302.68365 -155.76552 967.13304 0.01519 0.00000 0.00000 0.00000 +32 +time= 922.000 (fs) Energy= -186.51873 (Hartree) Temperature= 366.887 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.64381 -0.14745 -0.63765 0.02406 -0.04676 0.02527 -500.43904 442.97978 -226.50027 -0.01006 0.00000 0.00000 0.00000 + C -0.06208 -0.24523 -0.40450 0.06134 0.04711 -0.00684 -729.66121 -1174.60219 39.80541 -0.00437 0.00000 0.00000 0.00000 + C 6.39244 1.03465 -0.56974 -0.04269 0.02805 0.00820 -152.24754 66.86454 440.11894 0.01334 0.00000 0.00000 0.00000 + C 7.77194 1.00585 -0.46749 0.02879 0.00213 0.00329 203.94144 -473.85280 -480.42880 0.00832 0.00000 0.00000 0.00000 + C 2.87570 0.20551 10.52400 -0.01573 0.01077 -0.02174 353.13552 623.65386 -714.42750 0.01341 0.00000 0.00000 0.00000 + C 5.70900 0.18056 10.70738 0.02554 -0.03269 0.01459 -408.86495 -389.87690 0.45462 0.00764 0.00000 0.00000 0.00000 + C 3.58979 1.42659 10.43234 -0.01610 0.01619 0.02548 209.80006 31.82621 -110.55020 -0.01594 0.00000 0.00000 0.00000 + C 5.00523 1.37619 10.64483 -0.02734 0.01048 -0.01451 604.31225 -808.73187 1308.79674 0.01641 0.00000 0.00000 0.00000 + C 5.68246 2.30962 -0.54535 -0.04325 -0.04402 -0.00353 249.80976 -116.18076 -508.33702 -0.00999 0.00000 0.00000 0.00000 + C -0.02781 2.23775 -0.48180 -0.01669 0.01600 0.01426 430.09897 -355.18921 -225.57385 -0.01469 0.00000 0.00000 0.00000 + C 6.36321 3.47764 -0.35240 -0.01282 0.05911 -0.03295 12.40882 -239.38540 -331.13427 0.00116 0.00000 0.00000 0.00000 + C 7.77882 3.49603 -0.30976 -0.00257 -0.04941 -0.01726 -439.95556 361.99157 -1107.02520 0.01294 0.00000 0.00000 0.00000 + C 2.84058 2.69053 10.42967 0.03584 -0.02543 0.00025 646.96224 -84.13164 236.74867 -0.01377 0.00000 0.00000 0.00000 + C 5.70041 2.57437 10.66996 0.01757 0.05720 0.01149 -413.73839 -447.45563 -181.44979 0.00480 0.00000 0.00000 0.00000 + C 3.58042 3.91922 10.57151 0.01425 -0.03880 -0.00122 784.02341 568.80535 9.95791 0.00160 0.00000 0.00000 0.00000 + C 5.03781 3.84005 10.70605 -0.03963 0.01019 -0.01745 899.72036 106.83537 -224.37087 -0.01721 0.00000 0.00000 0.00000 + C 1.43979 -0.19854 -0.53885 -0.06779 0.02542 -0.00705 419.55267 342.09097 -696.44269 -0.01302 0.00000 0.00000 0.00000 + C 4.24850 -0.15995 -0.77196 -0.01934 -0.00405 -0.00145 -7.84253 -386.21817 418.06654 -0.00360 0.00000 0.00000 0.00000 + C 2.05240 1.08959 -0.68478 0.06533 -0.06513 -0.00535 -255.66156 188.02635 553.94499 0.00215 0.00000 0.00000 0.00000 + C 3.54177 1.07080 -0.79475 -0.04411 0.00023 0.01343 -245.47887 406.05978 -203.75536 -0.00759 0.00000 0.00000 0.00000 + C 7.14330 0.21088 10.79264 0.00530 -0.01889 -0.01655 1027.24566 514.51352 -676.49800 -0.01332 0.00000 0.00000 0.00000 + C 1.42978 0.16897 10.43162 0.02158 0.00897 0.01013 -221.86916 -354.85698 696.10293 -0.01149 0.00000 0.00000 0.00000 + C 7.84427 1.45203 10.73064 0.00258 -0.02709 -0.02667 210.23126 173.44443 -908.55185 0.00861 0.00000 0.00000 0.00000 + C 0.71663 1.39699 10.42152 0.00356 0.01115 0.02452 -121.37664 -236.22557 685.97856 -0.01114 0.00000 0.00000 0.00000 + C 1.36921 2.25872 -0.62743 -0.00327 0.04750 0.00672 -959.62607 -51.79549 102.71947 0.01100 0.00000 0.00000 0.00000 + C 4.18362 2.30817 -0.67634 0.06760 -0.01322 -0.01570 -184.90159 -132.59945 569.70885 0.00277 0.00000 0.00000 0.00000 + C 2.10674 3.52096 -0.67247 -0.00656 -0.02374 -0.00338 -268.65434 194.23072 328.34353 0.00675 0.00000 0.00000 0.00000 + C 3.50566 3.51486 -0.81268 0.01193 0.02076 0.02293 -593.18938 742.04774 643.14604 0.00491 0.00000 0.00000 0.00000 + C 7.12239 2.66619 10.69596 0.00489 -0.02079 0.00475 474.72196 612.70888 715.66432 0.01069 0.00000 0.00000 0.00000 + C 1.42331 2.64507 10.39628 0.02813 -0.02996 0.00387 -780.34656 -65.30228 -420.44164 0.01678 0.00000 0.00000 0.00000 + C 7.86164 3.86098 10.67279 -0.01473 0.03437 0.00224 -369.50757 -54.51805 -715.23880 -0.01465 0.00000 0.00000 0.00000 + C 0.76922 3.84072 10.52079 -0.04550 0.03442 0.00034 127.39658 -5.15668 981.16860 0.01756 0.00000 0.00000 0.00000 +32 +time= 923.000 (fs) Energy= -186.51797 (Hartree) Temperature= 354.409 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63980 -0.14496 -0.63887 0.02726 -0.04942 0.02644 -400.98369 249.65203 -122.02887 -0.01000 0.00000 0.00000 0.00000 + C -0.06684 -0.25503 -0.40438 0.06738 0.06051 -0.01001 -476.08468 -979.83303 11.50313 -0.00317 0.00000 0.00000 0.00000 + C 6.38916 1.03648 -0.56500 -0.03673 0.02486 0.00574 -328.78709 182.83928 474.01753 0.01341 0.00000 0.00000 0.00000 + C 7.77517 1.00120 -0.47215 0.02281 0.00299 0.00487 322.97266 -465.06799 -466.82750 0.00493 0.00000 0.00000 0.00000 + C 2.87858 0.21219 10.51596 -0.01749 0.00180 -0.01857 288.07855 668.17577 -804.30759 0.01322 0.00000 0.00000 0.00000 + C 5.70597 0.17531 10.70799 0.04019 -0.02809 0.01508 -303.30267 -525.05695 60.74361 0.00818 0.00000 0.00000 0.00000 + C 3.59122 1.42758 10.43228 -0.01205 0.01684 0.02633 143.20296 98.74640 -5.21217 -0.01227 0.00000 0.00000 0.00000 + C 5.01015 1.36853 10.65732 -0.03364 0.01755 -0.01827 491.24907 -765.42332 1248.80014 0.01591 0.00000 0.00000 0.00000 + C 5.68317 2.30664 -0.55058 -0.04452 -0.03958 -0.00103 70.96254 -298.19089 -522.94598 -0.00847 0.00000 0.00000 0.00000 + C -0.02419 2.23485 -0.48347 -0.02753 0.01618 0.01357 361.08035 -289.05258 -166.63185 -0.01390 0.00000 0.00000 0.00000 + C 6.36281 3.47769 -0.35708 -0.01596 0.05878 -0.03400 -40.61308 4.98658 -467.39848 -0.00070 0.00000 0.00000 0.00000 + C 7.77432 3.49761 -0.32155 -0.00218 -0.05933 -0.01436 -450.61235 157.70112 -1178.39464 0.01509 0.00000 0.00000 0.00000 + C 2.84853 2.68864 10.43205 0.02671 -0.02022 -0.00075 795.12157 -189.27808 237.75919 -0.01674 0.00000 0.00000 0.00000 + C 5.69700 2.57226 10.66862 0.02708 0.05613 0.01381 -341.12357 -210.94266 -133.94286 0.00169 0.00000 0.00000 0.00000 + C 3.58885 3.92330 10.57156 0.00851 -0.03958 -0.00247 842.90253 408.36964 4.88633 -0.00034 0.00000 0.00000 0.00000 + C 5.04517 3.84154 10.70308 -0.04595 0.00506 -0.01688 735.85974 148.95084 -296.52621 -0.01284 0.00000 0.00000 0.00000 + C 1.44118 -0.19407 -0.54611 -0.07136 0.01879 -0.00372 139.25640 447.19075 -725.61255 -0.01211 0.00000 0.00000 0.00000 + C 4.24762 -0.16398 -0.76784 -0.02378 0.00511 -0.00249 -87.81775 -402.97150 412.06681 -0.00179 0.00000 0.00000 0.00000 + C 2.05254 1.08877 -0.67946 0.06133 -0.05783 -0.00726 14.41436 -81.25166 531.81443 0.00130 0.00000 0.00000 0.00000 + C 3.53749 1.07487 -0.79623 -0.03993 -0.00494 0.01549 -427.89189 407.00399 -148.25889 -0.00798 0.00000 0.00000 0.00000 + C 7.15380 0.21524 10.78519 -0.00842 -0.02314 -0.01611 1049.14252 436.39928 -744.91931 -0.01598 0.00000 0.00000 0.00000 + C 1.42845 0.16579 10.43900 0.02494 0.01302 0.00868 -132.65358 -317.78623 737.97380 -0.01314 0.00000 0.00000 0.00000 + C 7.84648 1.45264 10.72045 0.00108 -0.02360 -0.02213 220.88262 61.42879 -1018.83455 0.01163 0.00000 0.00000 0.00000 + C 0.71556 1.39509 10.42939 0.00685 0.01154 0.02071 -106.66050 -190.14062 787.33267 -0.00725 0.00000 0.00000 0.00000 + C 1.35948 2.26017 -0.62613 0.01070 0.04413 0.00606 -973.17504 144.58252 130.49343 0.01150 0.00000 0.00000 0.00000 + C 4.18456 2.30630 -0.67130 0.06267 -0.00593 -0.01759 94.55659 -187.24765 504.77190 0.00036 0.00000 0.00000 0.00000 + C 2.10378 3.52192 -0.66933 -0.00804 -0.02210 -0.00388 -295.77938 96.06257 314.34280 0.00683 0.00000 0.00000 0.00000 + C 3.50022 3.52314 -0.80530 0.01782 0.00767 0.02278 -543.86887 827.86539 737.94002 0.00469 0.00000 0.00000 0.00000 + C 7.12734 2.67146 10.70331 -0.00426 -0.02774 0.00089 494.93268 526.73105 735.29097 0.00799 0.00000 0.00000 0.00000 + C 1.41667 2.64318 10.39224 0.03921 -0.02752 0.00709 -664.06924 -189.15563 -404.46121 0.01223 0.00000 0.00000 0.00000 + C 7.85733 3.86186 10.66573 -0.00712 0.03846 0.00510 -430.44549 87.57704 -705.99674 -0.01116 0.00000 0.00000 0.00000 + C 0.76861 3.84209 10.53061 -0.04543 0.02953 -0.00309 -60.74627 137.13574 982.56265 0.01889 0.00000 0.00000 0.00000 +32 +time= 924.000 (fs) Energy= -186.51969 (Hartree) Temperature= 357.525 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63691 -0.14450 -0.63900 0.02850 -0.04939 0.02682 -288.29788 45.32339 -12.73516 -0.00958 0.00000 0.00000 0.00000 + C -0.06882 -0.26233 -0.40468 0.06921 0.06904 -0.01264 -197.50673 -729.63288 -29.88352 -0.00209 0.00000 0.00000 0.00000 + C 6.38435 1.03933 -0.56003 -0.02847 0.01942 0.00341 -480.66120 285.65078 497.75019 0.01294 0.00000 0.00000 0.00000 + C 7.77934 0.99667 -0.47662 0.01479 0.00447 0.00636 417.27536 -452.68440 -446.70941 0.00165 0.00000 0.00000 0.00000 + C 2.88074 0.21895 10.50715 -0.01793 -0.00819 -0.01492 215.73352 675.62815 -881.07711 0.01209 0.00000 0.00000 0.00000 + C 5.70460 0.16890 10.70922 0.05091 -0.02053 0.01490 -137.16002 -641.17527 123.06998 0.00824 0.00000 0.00000 0.00000 + C 3.59216 1.42926 10.43332 -0.00752 0.01604 0.02674 93.35888 168.39628 103.66092 -0.00751 0.00000 0.00000 0.00000 + C 5.01367 1.36160 10.66905 -0.03653 0.02418 -0.02132 352.13338 -692.86136 1173.24878 0.01401 0.00000 0.00000 0.00000 + C 5.68204 2.30202 -0.55586 -0.04366 -0.03176 0.00165 -113.11002 -461.82834 -527.19310 -0.00668 0.00000 0.00000 0.00000 + C -0.02172 2.23263 -0.48457 -0.03694 0.01563 0.01248 247.24309 -222.14247 -110.52156 -0.01157 0.00000 0.00000 0.00000 + C 6.36174 3.48017 -0.36316 -0.01889 0.05427 -0.03478 -106.61710 248.04099 -607.99184 -0.00266 0.00000 0.00000 0.00000 + C 7.76972 3.49674 -0.33393 -0.00084 -0.06329 -0.01165 -459.65483 -87.57269 -1237.78249 0.01600 0.00000 0.00000 0.00000 + C 2.85759 2.68591 10.43440 0.01718 -0.01437 -0.00164 905.53407 -272.87697 234.63909 -0.01863 0.00000 0.00000 0.00000 + C 5.69471 2.57247 10.66785 0.03399 0.05165 0.01579 -229.17690 21.12317 -76.85548 -0.00120 0.00000 0.00000 0.00000 + C 3.59763 3.92575 10.57151 0.00159 -0.03815 -0.00401 878.06481 244.71969 -5.34770 -0.00262 0.00000 0.00000 0.00000 + C 5.05063 3.84324 10.69942 -0.04988 -0.00018 -0.01587 545.83974 169.87021 -366.30808 -0.00759 0.00000 0.00000 0.00000 + C 1.43962 -0.18882 -0.55352 -0.07103 0.01030 -0.00076 -155.80598 524.89635 -740.99847 -0.01036 0.00000 0.00000 0.00000 + C 4.24576 -0.16780 -0.76382 -0.02642 0.01379 -0.00320 -186.16198 -381.84771 401.75603 0.00007 0.00000 0.00000 0.00000 + C 2.05522 1.08557 -0.67444 0.05306 -0.04589 -0.00875 267.97365 -320.34019 501.79858 0.00014 0.00000 0.00000 0.00000 + C 3.53156 1.07873 -0.79707 -0.03309 -0.00978 0.01730 -592.99334 386.57654 -84.20852 -0.00789 0.00000 0.00000 0.00000 + C 7.16394 0.21865 10.77708 -0.02131 -0.02653 -0.01531 1014.32215 340.71895 -811.51481 -0.01748 0.00000 0.00000 0.00000 + C 1.42816 0.16315 10.44674 0.02676 0.01660 0.00711 -29.57255 -263.95873 773.87444 -0.01392 0.00000 0.00000 0.00000 + C 7.84873 1.45228 10.70935 -0.00076 -0.01919 -0.01734 225.33771 -36.12928 -1110.33375 0.01398 0.00000 0.00000 0.00000 + C 0.71478 1.39366 10.43812 0.01070 0.01142 0.01667 -78.34439 -142.42017 872.95786 -0.00303 0.00000 0.00000 0.00000 + C 1.35019 2.26344 -0.62457 0.02600 0.03690 0.00526 -928.94647 327.04106 155.53964 0.01117 0.00000 0.00000 0.00000 + C 4.18810 2.30418 -0.66698 0.05477 0.00067 -0.01917 353.63470 -211.75233 432.04753 -0.00210 0.00000 0.00000 0.00000 + C 2.10049 3.52197 -0.66634 -0.00969 -0.01858 -0.00409 -329.05508 4.70889 298.31499 0.00652 0.00000 0.00000 0.00000 + C 3.49552 3.53174 -0.79698 0.02266 -0.00578 0.02226 -470.20552 859.59130 832.13852 0.00443 0.00000 0.00000 0.00000 + C 7.13211 2.67558 10.71070 -0.01215 -0.03293 -0.00298 477.30955 412.04968 738.94912 0.00485 0.00000 0.00000 0.00000 + C 1.41165 2.64015 10.38848 0.04695 -0.02202 0.01061 -501.96737 -302.93782 -375.14288 0.00678 0.00000 0.00000 0.00000 + C 7.85274 3.86432 10.65888 0.00030 0.03984 0.00777 -459.91038 246.60409 -684.91843 -0.00707 0.00000 0.00000 0.00000 + C 0.76613 3.84468 10.54031 -0.04212 0.02235 -0.00684 -248.61287 259.22109 969.77667 0.01909 0.00000 0.00000 0.00000 +32 +time= 925.000 (fs) Energy= -186.52364 (Hartree) Temperature= 376.655 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63521 -0.14609 -0.63802 0.02762 -0.04656 0.02644 -170.46766 -158.87538 98.17247 -0.00891 0.00000 0.00000 0.00000 + C -0.06793 -0.26677 -0.40550 0.06639 0.07158 -0.01481 88.61191 -444.18331 -82.13194 -0.00134 0.00000 0.00000 0.00000 + C 6.37837 1.04299 -0.55491 -0.01876 0.01182 0.00124 -598.37840 365.92482 511.88027 0.01192 0.00000 0.00000 0.00000 + C 7.78412 0.99233 -0.48083 0.00553 0.00661 0.00779 478.39380 -434.19575 -420.37853 -0.00111 0.00000 0.00000 0.00000 + C 2.88216 0.22537 10.49772 -0.01707 -0.01819 -0.01094 141.59078 641.74922 -942.74366 0.01009 0.00000 0.00000 0.00000 + C 5.70533 0.16164 10.71106 0.05702 -0.01050 0.01410 73.31232 -726.06723 184.71053 0.00770 0.00000 0.00000 0.00000 + C 3.59278 1.43161 10.43546 -0.00285 0.01358 0.02669 62.24218 234.71176 214.24846 -0.00194 0.00000 0.00000 0.00000 + C 5.01568 1.35568 10.67990 -0.03579 0.02974 -0.02374 201.06735 -592.87641 1085.10086 0.01084 0.00000 0.00000 0.00000 + C 5.67911 2.29609 -0.56106 -0.04088 -0.02126 0.00432 -293.62870 -593.12436 -520.37208 -0.00465 0.00000 0.00000 0.00000 + C -0.02078 2.23106 -0.48516 -0.04390 0.01442 0.01096 94.50026 -157.50803 -58.92398 -0.00807 0.00000 0.00000 0.00000 + C 6.35989 3.48489 -0.37067 -0.02108 0.04603 -0.03513 -184.73863 472.41064 -751.78669 -0.00438 0.00000 0.00000 0.00000 + C 7.76509 3.49324 -0.34678 0.00179 -0.06057 -0.00916 -463.14524 -349.23125 -1285.93609 0.01552 0.00000 0.00000 0.00000 + C 2.86736 2.68259 10.43668 0.00763 -0.00806 -0.00234 976.56245 -332.27692 227.88363 -0.01943 0.00000 0.00000 0.00000 + C 5.69382 2.57482 10.66774 0.03797 0.04420 0.01738 -88.64222 234.66773 -11.54402 -0.00361 0.00000 0.00000 0.00000 + C 3.60648 3.92662 10.57129 -0.00619 -0.03494 -0.00578 884.61600 86.98497 -21.92311 -0.00499 0.00000 0.00000 0.00000 + C 5.05403 3.84493 10.69510 -0.05108 -0.00501 -0.01445 339.57314 169.13278 -431.89803 -0.00179 0.00000 0.00000 0.00000 + C 1.43513 -0.18314 -0.56096 -0.06705 0.00069 0.00181 -449.49021 567.46601 -744.12032 -0.00798 0.00000 0.00000 0.00000 + C 4.24281 -0.17105 -0.75994 -0.02694 0.02146 -0.00350 -295.42819 -324.83790 388.55391 0.00181 0.00000 0.00000 0.00000 + C 2.06010 1.08047 -0.66979 0.04136 -0.03105 -0.00981 487.34087 -510.08772 465.63262 -0.00095 0.00000 0.00000 0.00000 + C 3.52427 1.08219 -0.79720 -0.02381 -0.01390 0.01879 -729.82513 346.12956 -12.67612 -0.00740 0.00000 0.00000 0.00000 + C 7.17320 0.22096 10.76833 -0.03279 -0.02866 -0.01416 926.18277 231.02552 -874.81409 -0.01758 0.00000 0.00000 0.00000 + C 1.42897 0.16120 10.45477 0.02699 0.01929 0.00548 81.03836 -195.34186 803.30516 -0.01386 0.00000 0.00000 0.00000 + C 7.85096 1.45113 10.69753 -0.00287 -0.01420 -0.01239 222.18114 -115.45942 -1181.99813 0.01555 0.00000 0.00000 0.00000 + C 0.71444 1.39271 10.44754 0.01487 0.01090 0.01248 -34.10727 -95.21334 941.87816 0.00135 0.00000 0.00000 0.00000 + C 1.34198 2.26823 -0.62280 0.04066 0.02713 0.00453 -821.46010 479.60207 177.32428 0.01007 0.00000 0.00000 0.00000 + C 4.19390 2.30209 -0.66345 0.04421 0.00587 -0.02035 580.07243 -208.99424 352.79029 -0.00448 0.00000 0.00000 0.00000 + C 2.09680 3.52125 -0.66353 -0.01112 -0.01363 -0.00415 -369.13849 -72.12820 281.43383 0.00581 0.00000 0.00000 0.00000 + C 3.49175 3.54009 -0.78773 0.02594 -0.01859 0.02130 -376.53995 835.70413 924.19876 0.00416 0.00000 0.00000 0.00000 + C 7.13638 2.67834 10.71797 -0.01809 -0.03582 -0.00685 427.05398 275.88989 726.64052 0.00135 0.00000 0.00000 0.00000 + C 1.40857 2.63621 10.38517 0.05129 -0.01407 0.01439 -307.85870 -393.96108 -331.24204 0.00077 0.00000 0.00000 0.00000 + C 7.84815 3.86844 10.65235 0.00696 0.03785 0.01021 -458.70132 411.31421 -652.78855 -0.00264 0.00000 0.00000 0.00000 + C 0.76190 3.84820 10.54973 -0.03581 0.01378 -0.01083 -422.78953 351.64909 941.52366 0.01817 0.00000 0.00000 0.00000 +32 +time= 926.000 (fs) Energy= -186.52898 (Hartree) Temperature= 408.078 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63465 -0.14961 -0.63594 0.02453 -0.04088 0.02524 -56.29464 -351.38953 207.56881 -0.00805 0.00000 0.00000 0.00000 + C -0.06430 -0.26825 -0.40693 0.05899 0.06803 -0.01648 363.10479 -148.22495 -143.28607 -0.00094 0.00000 0.00000 0.00000 + C 6.37161 1.04714 -0.54974 -0.00845 0.00254 -0.00079 -675.94548 414.81750 517.05040 0.01031 0.00000 0.00000 0.00000 + C 7.78914 0.98826 -0.48471 -0.00424 0.00938 0.00911 501.22440 -406.85310 -388.11779 -0.00313 0.00000 0.00000 0.00000 + C 2.88287 0.23103 10.48784 -0.01495 -0.02731 -0.00667 70.99533 566.55644 -987.90863 0.00734 0.00000 0.00000 0.00000 + C 5.70842 0.15394 10.71349 0.05818 0.00115 0.01273 309.02684 -769.46845 243.07764 0.00650 0.00000 0.00000 0.00000 + C 3.59328 1.43452 10.43871 0.00160 0.00943 0.02616 50.42532 290.86034 324.65296 0.00409 0.00000 0.00000 0.00000 + C 5.01621 1.35098 10.68977 -0.03160 0.03377 -0.02543 53.06390 -469.90418 987.02517 0.00666 0.00000 0.00000 0.00000 + C 5.67448 2.28928 -0.56608 -0.03635 -0.00905 0.00682 -462.64612 -681.00694 -502.44413 -0.00239 0.00000 0.00000 0.00000 + C -0.02165 2.23008 -0.48530 -0.04737 0.01266 0.00900 -87.04034 -97.86503 -13.56602 -0.00389 0.00000 0.00000 0.00000 + C 6.35717 3.49152 -0.37964 -0.02194 0.03469 -0.03485 -271.91841 662.71240 -896.95557 -0.00560 0.00000 0.00000 0.00000 + C 7.76053 3.48725 -0.36002 0.00549 -0.05146 -0.00683 -455.76021 -599.63525 -1323.76712 0.01370 0.00000 0.00000 0.00000 + C 2.87744 2.67893 10.43886 -0.00167 -0.00151 -0.00285 1008.07143 -365.58809 218.27572 -0.01924 0.00000 0.00000 0.00000 + C 5.69451 2.57900 10.66834 0.03897 0.03452 0.01857 68.31033 417.40512 60.37605 -0.00534 0.00000 0.00000 0.00000 + C 3.61507 3.92604 10.57083 -0.01445 -0.03046 -0.00772 858.99688 -57.45719 -45.77274 -0.00719 0.00000 0.00000 0.00000 + C 5.05531 3.84642 10.69018 -0.04921 -0.00891 -0.01264 128.34523 148.43798 -491.56225 0.00416 0.00000 0.00000 0.00000 + C 1.42786 -0.17744 -0.56832 -0.05957 -0.00904 0.00402 -726.73380 570.31272 -736.58698 -0.00521 0.00000 0.00000 0.00000 + C 4.23874 -0.17341 -0.75620 -0.02532 0.02764 -0.00341 -406.81947 -236.09381 374.14725 0.00324 0.00000 0.00000 0.00000 + C 2.06668 1.07409 -0.66554 0.02707 -0.01517 -0.01045 658.32884 -638.45021 425.11576 -0.00171 0.00000 0.00000 0.00000 + C 3.51598 1.08508 -0.79655 -0.01238 -0.01699 0.01989 -828.30036 288.68576 65.08097 -0.00659 0.00000 0.00000 0.00000 + C 7.18111 0.22208 10.75900 -0.04237 -0.02909 -0.01274 790.60163 112.55232 -933.28058 -0.01619 0.00000 0.00000 0.00000 + C 1.43089 0.16004 10.46303 0.02563 0.02085 0.00386 192.63240 -115.59376 826.03957 -0.01303 0.00000 0.00000 0.00000 + C 7.85306 1.44939 10.68520 -0.00509 -0.00914 -0.00737 210.30006 -174.17713 -1233.17326 0.01625 0.00000 0.00000 0.00000 + C 0.71471 1.39221 10.45747 0.01901 0.01016 0.00835 27.36900 -50.16160 993.54138 0.00572 0.00000 0.00000 0.00000 + C 1.33544 2.27415 -0.62084 0.05253 0.01613 0.00403 -653.38670 591.76965 196.10062 0.00827 0.00000 0.00000 0.00000 + C 4.20153 2.30025 -0.66076 0.03129 0.00942 -0.02109 762.86125 -184.71600 268.69881 -0.00660 0.00000 0.00000 0.00000 + C 2.09265 3.51997 -0.66089 -0.01185 -0.00784 -0.00415 -415.12731 -128.49067 264.32834 0.00477 0.00000 0.00000 0.00000 + C 3.48906 3.54768 -0.77761 0.02743 -0.03003 0.01988 -269.31445 758.84265 1012.32749 0.00384 0.00000 0.00000 0.00000 + C 7.13991 2.67962 10.72495 -0.02175 -0.03604 -0.01066 352.23179 127.80993 698.36906 -0.00235 0.00000 0.00000 0.00000 + C 1.40761 2.63169 10.38246 0.05252 -0.00469 0.01825 -95.80335 -452.13558 -271.67361 -0.00543 0.00000 0.00000 0.00000 + C 7.84385 3.87412 10.64625 0.01240 0.03222 0.01243 -429.93526 567.80100 -610.50470 0.00182 0.00000 0.00000 0.00000 + C 0.75619 3.85228 10.55870 -0.02698 0.00496 -0.01490 -570.86352 408.64766 896.82347 0.01623 0.00000 0.00000 0.00000 +32 +time= 927.000 (fs) Energy= -186.53448 (Hartree) Temperature= 444.820 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63510 -0.15481 -0.63282 0.01932 -0.03232 0.02328 45.11560 -520.39913 312.02370 -0.00697 0.00000 0.00000 0.00000 + C -0.05823 -0.26692 -0.40905 0.04737 0.05941 -0.01770 606.98448 133.07459 -211.33324 -0.00082 0.00000 0.00000 0.00000 + C 6.36450 1.05139 -0.54460 0.00168 -0.00775 -0.00260 -710.89007 425.30768 513.87641 0.00807 0.00000 0.00000 0.00000 + C 7.79397 0.98458 -0.48821 -0.01380 0.01268 0.01030 483.69869 -368.06620 -350.36725 -0.00435 0.00000 0.00000 0.00000 + C 2.88296 0.23557 10.47769 -0.01176 -0.03481 -0.00222 9.15900 453.65690 -1015.38010 0.00405 0.00000 0.00000 0.00000 + C 5.71392 0.14630 10.71645 0.05431 0.01317 0.01087 549.54988 -764.72024 295.79833 0.00465 0.00000 0.00000 0.00000 + C 3.59385 1.43782 10.44304 0.00548 0.00369 0.02519 57.03415 329.84295 432.90489 0.01013 0.00000 0.00000 0.00000 + C 5.01543 1.34767 10.69859 -0.02453 0.03605 -0.02648 -77.61574 -330.27433 881.96012 0.00182 0.00000 0.00000 0.00000 + C 5.66835 2.28210 -0.57083 -0.03008 0.00375 0.00896 -612.96720 -718.41447 -474.15626 0.00005 0.00000 0.00000 0.00000 + C -0.02448 2.22962 -0.48506 -0.04659 0.01043 0.00665 -282.89213 -45.50043 23.75236 0.00045 0.00000 0.00000 0.00000 + C 6.35355 3.49958 -0.39005 -0.02093 0.02098 -0.03377 -362.65981 806.15908 -1040.95408 -0.00619 0.00000 0.00000 0.00000 + C 7.75620 3.47912 -0.37354 0.00960 -0.03724 -0.00456 -433.06107 -812.41108 -1351.93353 0.01072 0.00000 0.00000 0.00000 + C 2.88745 2.67521 10.44093 -0.01049 0.00495 -0.00315 1001.13646 -371.81686 206.56715 -0.01819 0.00000 0.00000 0.00000 + C 5.69680 2.58460 10.66971 0.03712 0.02352 0.01930 229.43669 560.15105 137.24778 -0.00621 0.00000 0.00000 0.00000 + C 3.62306 3.92421 10.57006 -0.02284 -0.02519 -0.00976 799.25390 -183.38284 -77.61564 -0.00900 0.00000 0.00000 0.00000 + C 5.05456 3.84753 10.68475 -0.04414 -0.01131 -0.01046 -75.12201 111.60788 -543.73604 0.00983 0.00000 0.00000 0.00000 + C 1.41813 -0.17211 -0.57552 -0.04869 -0.01780 0.00578 -973.04370 532.95871 -719.87659 -0.00226 0.00000 0.00000 0.00000 + C 4.23362 -0.17463 -0.75260 -0.02173 0.03182 -0.00290 -511.52316 -121.81676 360.15372 0.00418 0.00000 0.00000 0.00000 + C 2.07438 1.06707 -0.66172 0.01106 0.00001 -0.01065 770.21994 -701.17668 382.00443 -0.00204 0.00000 0.00000 0.00000 + C 3.50719 1.08727 -0.79508 0.00074 -0.01888 0.02056 -879.48146 218.46527 147.41798 -0.00548 0.00000 0.00000 0.00000 + C 7.18726 0.22201 10.74914 -0.04967 -0.02755 -0.01107 615.41284 -7.71249 -985.86344 -0.01334 0.00000 0.00000 0.00000 + C 1.43388 0.15975 10.47146 0.02279 0.02104 0.00222 298.57441 -29.38734 842.09266 -0.01156 0.00000 0.00000 0.00000 + C 7.85495 1.44727 10.67256 -0.00717 -0.00437 -0.00241 189.24996 -211.97659 -1263.56311 0.01602 0.00000 0.00000 0.00000 + C 0.71577 1.39213 10.46775 0.02266 0.00933 0.00438 105.94643 -8.16699 1028.13687 0.00987 0.00000 0.00000 0.00000 + C 1.33108 2.28074 -0.61871 0.05999 0.00490 0.00380 -436.21669 658.46452 212.85187 0.00592 0.00000 0.00000 0.00000 + C 4.21045 2.29879 -0.65895 0.01629 0.01132 -0.02133 892.21741 -145.75842 181.57840 -0.00828 0.00000 0.00000 0.00000 + C 2.08801 3.51836 -0.65841 -0.01146 -0.00180 -0.00410 -464.11819 -160.90404 247.27301 0.00359 0.00000 0.00000 0.00000 + C 3.48750 3.55403 -0.76666 0.02710 -0.03934 0.01799 -155.93563 634.70920 1094.62761 0.00338 0.00000 0.00000 0.00000 + C 7.14253 2.67940 10.73149 -0.02302 -0.03363 -0.01439 262.28746 -21.20911 654.38734 -0.00608 0.00000 0.00000 0.00000 + C 1.40883 2.62697 10.38049 0.05113 0.00514 0.02197 121.35029 -471.50521 -196.14840 -0.01145 0.00000 0.00000 0.00000 + C 7.84006 3.88113 10.64066 0.01651 0.02304 0.01435 -378.66051 701.02602 -559.04053 0.00604 0.00000 0.00000 0.00000 + C 0.74936 3.85658 10.56705 -0.01620 -0.00311 -0.01882 -682.44023 429.17535 835.31359 0.01343 0.00000 0.00000 0.00000 +32 +time= 928.000 (fs) Energy= -186.53882 (Hartree) Temperature= 478.249 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63635 -0.16135 -0.62874 0.01219 -0.02109 0.02060 124.99356 -654.03312 408.36322 -0.00558 0.00000 0.00000 0.00000 + C -0.05020 -0.26313 -0.41189 0.03229 0.04712 -0.01854 802.83653 378.68504 -284.43049 -0.00078 0.00000 0.00000 0.00000 + C 6.35746 1.05533 -0.53957 0.01098 -0.01814 -0.00424 -703.95270 393.24623 503.22228 0.00521 0.00000 0.00000 0.00000 + C 7.79824 0.98143 -0.49129 -0.02271 0.01630 0.01130 426.62465 -315.63881 -307.67880 -0.00489 0.00000 0.00000 0.00000 + C 2.88256 0.23867 10.46744 -0.00762 -0.04015 0.00230 -39.44887 309.70137 -1024.45137 0.00044 0.00000 0.00000 0.00000 + C 5.72166 0.13919 10.71986 0.04576 0.02425 0.00854 774.10244 -710.27336 340.83766 0.00228 0.00000 0.00000 0.00000 + C 3.59465 1.44127 10.44841 0.00851 -0.00329 0.02373 79.69654 345.09266 537.13770 0.01569 0.00000 0.00000 0.00000 + C 5.01364 1.34586 10.70631 -0.01524 0.03663 -0.02691 -179.05053 -181.24128 772.58447 -0.00328 0.00000 0.00000 0.00000 + C 5.66098 2.27507 -0.57520 -0.02212 0.01593 0.01060 -737.34345 -702.93019 -437.03186 0.00260 0.00000 0.00000 0.00000 + C -0.02923 2.22960 -0.48455 -0.04134 0.00780 0.00397 -475.52172 -2.37570 51.35598 0.00456 0.00000 0.00000 0.00000 + C 6.34906 3.50851 -0.40186 -0.01776 0.00547 -0.03175 -449.21597 892.86536 -1180.46402 -0.00614 0.00000 0.00000 0.00000 + C 7.75227 3.46946 -0.38725 0.01312 -0.01961 -0.00228 -393.38499 -966.38968 -1370.70579 0.00691 0.00000 0.00000 0.00000 + C 2.89702 2.67170 10.44286 -0.01854 0.01089 -0.00322 957.76720 -351.37466 193.65420 -0.01643 0.00000 0.00000 0.00000 + C 5.70063 2.59117 10.67188 0.03263 0.01205 0.01956 382.90849 657.37848 217.16108 -0.00616 0.00000 0.00000 0.00000 + C 3.63011 3.92133 10.56888 -0.03091 -0.01954 -0.01174 704.80502 -287.55872 -117.85693 -0.01021 0.00000 0.00000 0.00000 + C 5.05198 3.84818 10.67888 -0.03598 -0.01188 -0.00797 -257.64478 64.82529 -586.89897 0.01478 0.00000 0.00000 0.00000 + C 1.40639 -0.16752 -0.58248 -0.03460 -0.02469 0.00707 -1174.37026 459.35428 -695.88376 0.00079 0.00000 0.00000 0.00000 + C 4.22761 -0.17453 -0.74911 -0.01661 0.03355 -0.00201 -601.35454 9.73134 348.28291 0.00454 0.00000 0.00000 0.00000 + C 2.08254 1.06006 -0.65834 -0.00573 0.01329 -0.01046 815.92465 -701.14246 338.06653 -0.00203 0.00000 0.00000 0.00000 + C 3.49842 1.08867 -0.79275 0.01463 -0.01966 0.02070 -876.43730 140.37105 232.51167 -0.00412 0.00000 0.00000 0.00000 + C 7.19136 0.22079 10.73882 -0.05426 -0.02386 -0.00926 410.05582 -121.61780 -1031.52719 -0.00924 0.00000 0.00000 0.00000 + C 1.43781 0.16033 10.47997 0.01862 0.01979 0.00060 392.77403 57.58014 851.36053 -0.00960 0.00000 0.00000 0.00000 + C 7.85655 1.44497 10.65983 -0.00883 -0.00031 0.00243 159.61551 -230.07044 -1273.41941 0.01481 0.00000 0.00000 0.00000 + C 0.71777 1.39243 10.47822 0.02542 0.00860 0.00065 199.62177 30.40908 1046.35487 0.01362 0.00000 0.00000 0.00000 + C 1.32920 2.28752 -0.61642 0.06220 -0.00597 0.00395 -188.18306 678.70590 228.66802 0.00319 0.00000 0.00000 0.00000 + C 4.22005 2.29780 -0.65801 -0.00025 0.01180 -0.02103 959.56450 -98.97652 93.49082 -0.00934 0.00000 0.00000 0.00000 + C 2.08289 3.51667 -0.65611 -0.00974 0.00399 -0.00403 -511.51992 -168.37923 230.43875 0.00244 0.00000 0.00000 0.00000 + C 3.48706 3.55875 -0.75497 0.02518 -0.04604 0.01568 -43.89821 472.05744 1169.09860 0.00263 0.00000 0.00000 0.00000 + C 7.14420 2.67780 10.73744 -0.02198 -0.02896 -0.01800 167.10910 -160.28758 595.00343 -0.00958 0.00000 0.00000 0.00000 + C 1.41215 2.62247 10.37944 0.04756 0.01449 0.02539 332.74320 -450.26427 -105.22667 -0.01691 0.00000 0.00000 0.00000 + C 7.83696 3.88909 10.63566 0.01923 0.01084 0.01603 -310.39854 796.26649 -499.59991 0.00980 0.00000 0.00000 0.00000 + C 0.74187 3.86074 10.57462 -0.00416 -0.00966 -0.02242 -749.41814 416.28368 757.58241 0.00999 0.00000 0.00000 0.00000 +32 +time= 929.000 (fs) Energy= -186.54095 (Hartree) Temperature= 500.241 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63810 -0.16876 -0.62380 0.00351 -0.00765 0.01728 175.41706 -741.20189 493.61927 -0.00378 0.00000 0.00000 0.00000 + C -0.04084 -0.25740 -0.41550 0.01453 0.03299 -0.01889 936.36836 573.52392 -360.97890 -0.00061 0.00000 0.00000 0.00000 + C 6.35087 1.05851 -0.53471 0.01887 -0.02754 -0.00564 -658.55958 318.27113 485.78058 0.00176 0.00000 0.00000 0.00000 + C 7.80157 0.97894 -0.49390 -0.03053 0.01986 0.01210 332.74334 -248.24373 -260.85371 -0.00498 0.00000 0.00000 0.00000 + C 2.88185 0.24010 10.45729 -0.00280 -0.04304 0.00678 -70.93877 143.69584 -1014.84426 -0.00323 0.00000 0.00000 0.00000 + C 5.73129 0.13309 10.72362 0.03294 0.03332 0.00585 963.28680 -610.00392 376.26262 -0.00035 0.00000 0.00000 0.00000 + C 3.59580 1.44458 10.45476 0.01044 -0.01092 0.02184 114.90792 331.49851 635.35218 0.02035 0.00000 0.00000 0.00000 + C 5.01122 1.34556 10.71293 -0.00462 0.03573 -0.02673 -242.04058 -29.79483 661.40243 -0.00824 0.00000 0.00000 0.00000 + C 5.65269 2.26870 -0.57913 -0.01244 0.02640 0.01171 -828.78351 -637.07444 -393.09019 0.00507 0.00000 0.00000 0.00000 + C -0.03570 2.22990 -0.48387 -0.03205 0.00487 0.00111 -646.45083 29.86333 67.87508 0.00815 0.00000 0.00000 0.00000 + C 6.34383 3.51766 -0.41497 -0.01236 -0.01115 -0.02884 -522.63617 915.48544 -1311.63896 -0.00554 0.00000 0.00000 0.00000 + C 7.74888 3.45899 -0.40105 0.01529 -0.00056 -0.00000 -339.12493 -1047.44586 -1380.04613 0.00260 0.00000 0.00000 0.00000 + C 2.90584 2.66863 10.44467 -0.02560 0.01585 -0.00308 881.12455 -306.33984 180.44497 -0.01414 0.00000 0.00000 0.00000 + C 5.70581 2.59824 10.67487 0.02578 0.00111 0.01928 517.82745 707.22256 298.13990 -0.00520 0.00000 0.00000 0.00000 + C 3.63588 3.91765 10.56721 -0.03810 -0.01380 -0.01361 577.02403 -368.34015 -166.30525 -0.01069 0.00000 0.00000 0.00000 + C 5.04792 3.84834 10.67268 -0.02511 -0.01060 -0.00518 -406.41151 15.69814 -619.73731 0.01859 0.00000 0.00000 0.00000 + C 1.39321 -0.16395 -0.58915 -0.01749 -0.02900 0.00782 -1317.40061 357.29232 -666.54686 0.00391 0.00000 0.00000 0.00000 + C 4.22091 -0.17305 -0.74571 -0.01047 0.03258 -0.00074 -670.00102 148.45061 340.06558 0.00428 0.00000 0.00000 0.00000 + C 2.09046 1.05360 -0.65539 -0.02223 0.02395 -0.00993 792.23596 -646.18975 294.90984 -0.00196 0.00000 0.00000 0.00000 + C 3.49026 1.08926 -0.78957 0.02824 -0.01935 0.02032 -815.96023 59.08580 318.17308 -0.00255 0.00000 0.00000 0.00000 + C 7.19322 0.21859 10.72813 -0.05582 -0.01821 -0.00736 185.72403 -220.27889 -1069.71336 -0.00415 0.00000 0.00000 0.00000 + C 1.44250 0.16172 10.48851 0.01346 0.01727 -0.00095 469.76967 139.40099 853.95751 -0.00729 0.00000 0.00000 0.00000 + C 7.85778 1.44265 10.64720 -0.00983 0.00285 0.00699 123.09622 -231.32635 -1263.29291 0.01264 0.00000 0.00000 0.00000 + C 0.72081 1.39309 10.48871 0.02693 0.00803 -0.00273 304.73662 65.98685 1049.12932 0.01674 0.00000 0.00000 0.00000 + C 1.32989 2.29406 -0.61397 0.05910 -0.01607 0.00439 68.98277 654.02161 245.10802 0.00027 0.00000 0.00000 0.00000 + C 4.22963 2.29730 -0.65794 -0.01761 0.01129 -0.02021 958.54196 -50.17578 6.63943 -0.00959 0.00000 0.00000 0.00000 + C 2.07737 3.51515 -0.65397 -0.00660 0.00907 -0.00396 -551.78197 -151.88767 213.88615 0.00151 0.00000 0.00000 0.00000 + C 3.48766 3.56157 -0.74263 0.02195 -0.04967 0.01296 60.19756 281.73259 1234.02963 0.00145 0.00000 0.00000 0.00000 + C 7.14496 2.67500 10.74265 -0.01882 -0.02262 -0.02130 76.22014 -280.00516 520.67605 -0.01258 0.00000 0.00000 0.00000 + C 1.41745 2.61857 10.37944 0.04228 0.02266 0.02834 529.37255 -390.34063 -0.14594 -0.02152 0.00000 0.00000 0.00000 + C 7.83465 3.89750 10.63133 0.02071 -0.00337 0.01735 -230.87117 841.07657 -433.22557 0.01288 0.00000 0.00000 0.00000 + C 0.73420 3.86450 10.58127 0.00841 -0.01429 -0.02550 -766.61613 376.34268 664.96770 0.00619 0.00000 0.00000 0.00000 +32 +time= 930.000 (fs) Energy= -186.54034 (Hartree) Temperature= 505.388 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.64000 -0.17649 -0.61815 -0.00618 0.00731 0.01351 189.94240 -772.82249 565.14247 -0.00154 0.00000 0.00000 0.00000 + C -0.03087 -0.25030 -0.41989 -0.00517 0.01851 -0.01879 996.46505 709.93572 -438.99192 -0.00015 0.00000 0.00000 0.00000 + C 6.34507 1.06055 -0.53008 0.02498 -0.03487 -0.00682 -580.52115 204.42559 462.51233 -0.00215 0.00000 0.00000 0.00000 + C 7.80363 0.97728 -0.49600 -0.03691 0.02300 0.01268 206.52047 -166.12482 -210.76034 -0.00484 0.00000 0.00000 0.00000 + C 2.88103 0.23976 10.44742 0.00241 -0.04345 0.01116 -82.50813 -34.25764 -986.76306 -0.00674 0.00000 0.00000 0.00000 + C 5.74229 0.12837 10.72763 0.01662 0.03967 0.00285 1099.46993 -472.22647 400.53830 -0.00292 0.00000 0.00000 0.00000 + C 3.59738 1.44745 10.46202 0.01117 -0.01847 0.01954 158.08178 286.34030 725.71939 0.02372 0.00000 0.00000 0.00000 + C 5.00861 1.34674 10.71844 0.00646 0.03367 -0.02600 -261.12053 117.92465 550.93936 -0.01270 0.00000 0.00000 0.00000 + C 5.64389 2.26342 -0.58257 -0.00127 0.03431 0.01230 -880.21640 -527.92025 -344.59054 0.00725 0.00000 0.00000 0.00000 + C -0.04349 2.23040 -0.48314 -0.01976 0.00184 -0.00178 -778.96999 49.98611 72.51572 0.01108 0.00000 0.00000 0.00000 + C 6.33809 3.52636 -0.42928 -0.00513 -0.02809 -0.02516 -573.75079 869.39752 -1430.80542 -0.00450 0.00000 0.00000 0.00000 + C 7.74612 3.44849 -0.41485 0.01575 0.01829 0.00217 -275.88168 -1049.75432 -1379.99493 -0.00182 0.00000 0.00000 0.00000 + C 2.91359 2.66623 10.44635 -0.03137 0.01928 -0.00278 775.29343 -240.82455 167.79513 -0.01147 0.00000 0.00000 0.00000 + C 5.71205 2.60536 10.67865 0.01695 -0.00868 0.01849 624.42243 711.79826 377.91773 -0.00344 0.00000 0.00000 0.00000 + C 3.64007 3.91340 10.56499 -0.04392 -0.00826 -0.01521 419.48757 -425.38920 -222.50631 -0.01036 0.00000 0.00000 0.00000 + C 5.04282 3.84806 10.66627 -0.01234 -0.00771 -0.00216 -510.24270 -28.12865 -641.07228 0.02096 0.00000 0.00000 0.00000 + C 1.37932 -0.16157 -0.59549 0.00207 -0.03060 0.00808 -1389.70627 237.38524 -634.14528 0.00713 0.00000 0.00000 0.00000 + C 4.21378 -0.17021 -0.74234 -0.00379 0.02875 0.00082 -713.26569 283.17260 337.09563 0.00349 0.00000 0.00000 0.00000 + C 2.09747 1.04813 -0.65285 -0.03729 0.03169 -0.00919 700.32688 -547.16861 253.90989 -0.00215 0.00000 0.00000 0.00000 + C 3.48327 1.08905 -0.78555 0.04022 -0.01812 0.01955 -699.19223 -20.92217 402.25031 -0.00086 0.00000 0.00000 0.00000 + C 7.19277 0.21563 10.71713 -0.05406 -0.01110 -0.00547 -45.06149 -295.57880 -1100.08924 0.00158 0.00000 0.00000 0.00000 + C 1.44776 0.16383 10.49701 0.00765 0.01373 -0.00250 525.40997 210.80037 850.11884 -0.00476 0.00000 0.00000 0.00000 + C 7.85860 1.44046 10.63485 -0.00996 0.00497 0.01116 82.44102 -219.53791 -1234.31813 0.00958 0.00000 0.00000 0.00000 + C 0.72497 1.39408 10.49909 0.02689 0.00782 -0.00578 416.09977 99.20335 1037.89294 0.01904 0.00000 0.00000 0.00000 + C 1.33302 2.29994 -0.61134 0.05145 -0.02517 0.00497 313.34341 587.56943 263.32005 -0.00257 0.00000 0.00000 0.00000 + C 4.23849 2.29726 -0.65871 -0.03483 0.01008 -0.01883 885.72779 -3.49999 -76.83697 -0.00893 0.00000 0.00000 0.00000 + C 2.07158 3.51401 -0.65199 -0.00210 0.01311 -0.00382 -579.06320 -114.40213 197.60230 0.00083 0.00000 0.00000 0.00000 + C 3.48917 3.56233 -0.72976 0.01772 -0.05006 0.00989 150.95727 76.37190 1287.67271 -0.00026 0.00000 0.00000 0.00000 + C 7.14495 2.67127 10.74698 -0.01391 -0.01532 -0.02424 -1.57790 -373.51226 432.67160 -0.01484 0.00000 0.00000 0.00000 + C 1.42449 2.61560 10.38061 0.03569 0.02914 0.03073 704.18713 -296.65042 117.10659 -0.02506 0.00000 0.00000 0.00000 + C 7.83320 3.90577 10.62771 0.02116 -0.01836 0.01828 -145.25186 827.15873 -361.43749 0.01511 0.00000 0.00000 0.00000 + C 0.72689 3.86767 10.58687 0.02078 -0.01691 -0.02793 -731.84625 317.25092 559.59065 0.00232 0.00000 0.00000 0.00000 +32 +time= 931.000 (fs) Energy= -186.53723 (Hartree) Temperature= 492.643 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.64165 -0.18392 -0.61194 -0.01606 0.02253 0.00950 164.40501 -742.59483 621.05495 0.00105 0.00000 0.00000 0.00000 + C -0.02112 -0.24244 -0.42506 -0.02587 0.00498 -0.01818 975.07380 786.46235 -516.63913 0.00067 0.00000 0.00000 0.00000 + C 6.34030 1.06116 -0.52574 0.02882 -0.03935 -0.00780 -477.23985 60.23903 434.34152 -0.00627 0.00000 0.00000 0.00000 + C 7.80417 0.97657 -0.49759 -0.04157 0.02528 0.01300 53.90575 -71.01581 -158.31851 -0.00462 0.00000 0.00000 0.00000 + C 2.88030 0.23762 10.43802 0.00757 -0.04159 0.01539 -72.52881 -213.91124 -940.59406 -0.00989 0.00000 0.00000 0.00000 + C 5.75397 0.12529 10.73175 -0.00229 0.04315 -0.00034 1168.18549 -308.20387 412.37515 -0.00511 0.00000 0.00000 0.00000 + C 3.59942 1.44955 10.47009 0.01066 -0.02514 0.01680 204.25714 209.96797 806.55687 0.02554 0.00000 0.00000 0.00000 + C 5.00627 1.34931 10.72287 0.01712 0.03070 -0.02476 -234.39595 257.12831 443.49368 -0.01642 0.00000 0.00000 0.00000 + C 5.63503 2.25956 -0.58551 0.01095 0.03905 0.01235 -885.45145 -386.04758 -293.71966 0.00890 0.00000 0.00000 0.00000 + C -0.05209 2.23098 -0.48249 -0.00583 -0.00109 -0.00449 -860.65812 57.58602 65.17853 0.01327 0.00000 0.00000 0.00000 + C 6.33214 3.53389 -0.44463 0.00316 -0.04429 -0.02102 -594.96201 753.26466 -1534.78555 -0.00320 0.00000 0.00000 0.00000 + C 7.74401 3.43875 -0.42856 0.01452 0.03562 0.00413 -210.76337 -974.14477 -1370.96805 -0.00601 0.00000 0.00000 0.00000 + C 2.92004 2.66461 10.44791 -0.03553 0.02073 -0.00228 645.61138 -161.08983 156.33397 -0.00853 0.00000 0.00000 0.00000 + C 5.71900 2.61212 10.68319 0.00664 -0.01671 0.01712 694.49868 675.91868 454.40627 -0.00102 0.00000 0.00000 0.00000 + C 3.64245 3.90880 10.56214 -0.04766 -0.00304 -0.01647 237.90487 -459.54219 -285.36684 -0.00924 0.00000 0.00000 0.00000 + C 5.03720 3.84746 10.65977 0.00120 -0.00368 0.00103 -561.27248 -60.01261 -649.96142 0.02166 0.00000 0.00000 0.00000 + C 1.36551 -0.16046 -0.60150 0.02306 -0.02961 0.00788 -1381.13798 110.86115 -600.69321 0.01041 0.00000 0.00000 0.00000 + C 4.20649 -0.16619 -0.73894 0.00298 0.02221 0.00274 -728.93876 402.02978 340.53903 0.00237 0.00000 0.00000 0.00000 + C 2.10293 1.04397 -0.65069 -0.04951 0.03663 -0.00837 546.15982 -416.14646 215.93051 -0.00286 0.00000 0.00000 0.00000 + C 3.47794 1.08809 -0.78072 0.04911 -0.01606 0.01843 -532.89178 -95.85107 483.11196 0.00084 0.00000 0.00000 0.00000 + C 7.19008 0.21222 10.70590 -0.04865 -0.00332 -0.00367 -268.58192 -341.47366 -1122.66847 0.00757 0.00000 0.00000 0.00000 + C 1.45333 0.16650 10.50541 0.00164 0.00949 -0.00406 557.05132 267.55691 839.81753 -0.00213 0.00000 0.00000 0.00000 + C 7.85902 1.43847 10.62297 -0.00910 0.00607 0.01486 41.27295 -198.99024 -1188.14320 0.00582 0.00000 0.00000 0.00000 + C 0.73025 1.39540 10.50923 0.02529 0.00786 -0.00846 527.29896 131.53542 1014.01978 0.02034 0.00000 0.00000 0.00000 + C 1.33828 2.30477 -0.60850 0.04044 -0.03303 0.00562 526.08375 483.49352 283.89373 -0.00503 0.00000 0.00000 0.00000 + C 4.24591 2.29765 -0.66026 -0.05068 0.00837 -0.01694 741.70710 38.18902 -154.65590 -0.00737 0.00000 0.00000 0.00000 + C 2.06570 3.51341 -0.65018 0.00353 0.01587 -0.00358 -587.75264 -60.19321 181.86137 0.00036 0.00000 0.00000 0.00000 + C 3.49141 3.56103 -0.71647 0.01279 -0.04716 0.00646 224.22761 -130.58144 1328.59158 -0.00252 0.00000 0.00000 0.00000 + C 7.14436 2.66690 10.75030 -0.00770 -0.00785 -0.02665 -59.10374 -436.85185 332.48961 -0.01616 0.00000 0.00000 0.00000 + C 1.43301 2.61384 10.38305 0.02811 0.03369 0.03243 851.75465 -176.15997 244.18063 -0.02741 0.00000 0.00000 0.00000 + C 7.83262 3.91328 10.62485 0.02066 -0.03266 0.01886 -57.77212 751.26029 -285.81858 0.01634 0.00000 0.00000 0.00000 + C 0.72043 3.87015 10.59131 0.03221 -0.01769 -0.02958 -645.94729 247.31752 444.15591 -0.00135 0.00000 0.00000 0.00000 +32 +time= 932.000 (fs) Energy= -186.53268 (Hartree) Temperature= 466.322 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.64263 -0.19041 -0.60534 -0.02516 0.03642 0.00562 98.01871 -649.44527 660.34089 0.00370 0.00000 0.00000 0.00000 + C -0.01244 -0.23437 -0.43098 -0.04628 -0.00680 -0.01718 868.12226 807.07401 -591.79548 0.00177 0.00000 0.00000 0.00000 + C 6.33671 1.06013 -0.52172 0.03019 -0.04046 -0.00860 -358.09090 -102.43766 402.08356 -0.01021 0.00000 0.00000 0.00000 + C 7.80299 0.97691 -0.49863 -0.04422 0.02632 0.01305 -117.96504 33.49143 -104.57790 -0.00432 0.00000 0.00000 0.00000 + C 2.87989 0.23376 10.42925 0.01232 -0.03769 0.01942 -41.23294 -385.86715 -876.96401 -0.01251 0.00000 0.00000 0.00000 + C 5.76556 0.12399 10.73586 -0.02260 0.04396 -0.00364 1158.69896 -129.78731 410.98047 -0.00661 0.00000 0.00000 0.00000 + C 3.60191 1.45061 10.47885 0.00906 -0.03021 0.01377 248.31850 106.00922 876.04065 0.02565 0.00000 0.00000 0.00000 + C 5.00463 1.35316 10.72628 0.02649 0.02712 -0.02311 -163.59898 384.07262 341.13744 -0.01921 0.00000 0.00000 0.00000 + C 5.62663 2.25731 -0.58794 0.02315 0.04043 0.01194 -840.16747 -224.60747 -242.66969 0.00983 0.00000 0.00000 0.00000 + C -0.06094 2.23151 -0.48203 0.00830 -0.00360 -0.00684 -884.77653 53.08737 46.61787 0.01471 0.00000 0.00000 0.00000 + C 6.32632 3.53959 -0.46085 0.01146 -0.05835 -0.01670 -581.91840 570.16403 -1621.67026 -0.00180 0.00000 0.00000 0.00000 + C 7.74250 3.43048 -0.44210 0.01206 0.05039 0.00569 -150.75196 -826.87514 -1353.88518 -0.00967 0.00000 0.00000 0.00000 + C 2.92503 2.66386 10.44938 -0.03792 0.01985 -0.00159 498.70499 -75.38188 146.92646 -0.00543 0.00000 0.00000 0.00000 + C 5.72622 2.61819 10.68844 -0.00442 -0.02261 0.01524 721.94227 606.83959 525.19790 0.00183 0.00000 0.00000 0.00000 + C 3.64286 3.90408 10.55860 -0.04872 0.00171 -0.01728 40.86146 -472.09562 -353.45066 -0.00740 0.00000 0.00000 0.00000 + C 5.03164 3.84671 10.65331 0.01414 0.00079 0.00430 -556.31257 -75.23530 -645.69428 0.02064 0.00000 0.00000 0.00000 + C 1.35265 -0.16058 -0.60718 0.04379 -0.02652 0.00740 -1285.77960 -11.57475 -568.10690 0.01363 0.00000 0.00000 0.00000 + C 4.19932 -0.16126 -0.73542 0.00960 0.01341 0.00488 -716.62146 493.87704 351.85276 0.00121 0.00000 0.00000 0.00000 + C 2.10634 1.04132 -0.64887 -0.05770 0.03902 -0.00763 341.44680 -264.68201 181.33601 -0.00417 0.00000 0.00000 0.00000 + C 3.47465 1.08647 -0.77512 0.05365 -0.01323 0.01710 -329.83167 -162.23275 559.32698 0.00246 0.00000 0.00000 0.00000 + C 7.18539 0.20867 10.69452 -0.03959 0.00415 -0.00200 -469.72741 -355.18119 -1137.84340 0.01345 0.00000 0.00000 0.00000 + C 1.45897 0.16957 10.51364 -0.00408 0.00494 -0.00568 563.82488 306.78008 823.02651 0.00049 0.00000 0.00000 0.00000 + C 7.85905 1.43673 10.61171 -0.00724 0.00626 0.01803 3.66386 -173.88430 -1126.71196 0.00157 0.00000 0.00000 0.00000 + C 0.73657 1.39704 10.51902 0.02218 0.00820 -0.01078 631.86320 164.04489 979.04411 0.02052 0.00000 0.00000 0.00000 + C 1.34522 2.30824 -0.60543 0.02743 -0.03931 0.00613 693.26817 346.95359 307.14316 -0.00689 0.00000 0.00000 0.00000 + C 4.25123 2.29837 -0.66251 -0.06360 0.00627 -0.01454 532.18457 72.79473 -224.71031 -0.00506 0.00000 0.00000 0.00000 + C 2.05997 3.51346 -0.64851 0.00998 0.01710 -0.00322 -573.17824 5.40956 167.06147 0.00001 0.00000 0.00000 0.00000 + C 3.49419 3.55777 -0.70292 0.00727 -0.04120 0.00273 277.11381 -325.56000 1355.32306 -0.00520 0.00000 0.00000 0.00000 + C 7.14345 2.66220 10.75252 -0.00065 -0.00071 -0.02843 -90.92642 -469.28844 222.31052 -0.01643 0.00000 0.00000 0.00000 + C 1.44269 2.61347 10.38684 0.01979 0.03617 0.03340 967.98831 -36.84914 378.26823 -0.02850 0.00000 0.00000 0.00000 + C 7.83290 3.91944 10.62278 0.01931 -0.04497 0.01897 27.64630 616.22195 -207.81969 0.01650 0.00000 0.00000 0.00000 + C 0.71530 3.87189 10.59453 0.04205 -0.01697 -0.03041 -512.78747 174.16526 321.88166 -0.00457 0.00000 0.00000 0.00000 +32 +time= 933.000 (fs) Energy= -186.52831 (Hartree) Temperature= 435.514 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.64257 -0.19540 -0.59850 -0.03239 0.04718 0.00202 -6.01893 -498.83691 683.55586 0.00602 0.00000 0.00000 0.00000 + C -0.00567 -0.22658 -0.43760 -0.06467 -0.01637 -0.01599 676.76126 778.96999 -662.83957 0.00285 0.00000 0.00000 0.00000 + C 6.33438 1.05743 -0.51805 0.02901 -0.03810 -0.00923 -233.27068 -269.69707 366.53230 -0.01350 0.00000 0.00000 0.00000 + C 7.79998 0.97833 -0.49914 -0.04461 0.02590 0.01285 -300.79597 142.34343 -50.64082 -0.00376 0.00000 0.00000 0.00000 + C 2.87999 0.22835 10.42128 0.01621 -0.03213 0.02312 9.69982 -541.67734 -796.65962 -0.01444 0.00000 0.00000 0.00000 + C 5.77621 0.12451 10.73982 -0.04294 0.04250 -0.00685 1065.23870 51.96542 395.93118 -0.00724 0.00000 0.00000 0.00000 + C 3.60476 1.45042 10.48818 0.00660 -0.03314 0.01053 285.78861 -18.85924 932.94834 0.02400 0.00000 0.00000 0.00000 + C 5.00409 1.35812 10.72874 0.03385 0.02305 -0.02115 -54.09054 496.21634 245.59615 -0.02093 0.00000 0.00000 0.00000 + C 5.61919 2.25674 -0.58987 0.03403 0.03865 0.01112 -744.46426 -57.41913 -193.29125 0.00991 0.00000 0.00000 0.00000 + C -0.06944 2.23189 -0.48184 0.02131 -0.00526 -0.00876 -850.48401 38.20482 18.33520 0.01532 0.00000 0.00000 0.00000 + C 6.32098 3.54288 -0.47775 0.01862 -0.06864 -0.01251 -534.53457 328.93791 -1690.72340 -0.00048 0.00000 0.00000 0.00000 + C 7.74149 3.42429 -0.45540 0.00907 0.06182 0.00681 -100.88314 -618.51373 -1330.36098 -0.01256 0.00000 0.00000 0.00000 + C 2.92845 2.66393 10.45078 -0.03834 0.01657 -0.00074 341.90284 6.68718 140.35616 -0.00225 0.00000 0.00000 0.00000 + C 5.73325 2.62332 10.69432 -0.01535 -0.02619 0.01293 703.64306 513.37071 588.21169 0.00490 0.00000 0.00000 0.00000 + C 3.64126 3.89943 10.55435 -0.04662 0.00587 -0.01759 -160.59858 -465.00888 -424.90289 -0.00494 0.00000 0.00000 0.00000 + C 5.02666 3.84599 10.64703 0.02512 0.00516 0.00752 -497.84782 -71.94800 -627.90528 0.01794 0.00000 0.00000 0.00000 + C 1.34160 -0.16179 -0.61255 0.06207 -0.02187 0.00687 -1104.72413 -121.22684 -537.50824 0.01655 0.00000 0.00000 0.00000 + C 4.19255 -0.15576 -0.73170 0.01592 0.00298 0.00724 -676.93634 549.31877 372.03262 0.00031 0.00000 0.00000 0.00000 + C 2.10737 1.04029 -0.64738 -0.06078 0.03907 -0.00706 102.89143 -103.34386 149.77453 -0.00594 0.00000 0.00000 0.00000 + C 3.47357 1.08430 -0.76882 0.05302 -0.00968 0.01568 -108.00221 -216.89780 630.03877 0.00387 0.00000 0.00000 0.00000 + C 7.17905 0.20529 10.68306 -0.02719 0.01032 -0.00044 -633.41616 -338.01605 -1146.12124 0.01885 0.00000 0.00000 0.00000 + C 1.46444 0.17284 10.52163 -0.00908 0.00045 -0.00740 546.96744 327.20255 799.52460 0.00301 0.00000 0.00000 0.00000 + C 7.85879 1.43525 10.60118 -0.00449 0.00572 0.02073 -26.26965 -147.98908 -1052.17806 -0.00287 0.00000 0.00000 0.00000 + C 0.74380 1.39902 10.52836 0.01781 0.00869 -0.01271 723.55023 197.95450 934.45936 0.01957 0.00000 0.00000 0.00000 + C 1.35328 2.31009 -0.60210 0.01354 -0.04353 0.00643 806.69173 184.44127 332.49053 -0.00799 0.00000 0.00000 0.00000 + C 4.25392 2.29936 -0.66536 -0.07217 0.00380 -0.01169 269.22221 98.73914 -284.83959 -0.00225 0.00000 0.00000 0.00000 + C 2.05465 3.51422 -0.64697 0.01679 0.01665 -0.00269 -531.92749 76.13430 153.76424 -0.00028 0.00000 0.00000 0.00000 + C 3.49726 3.55281 -0.68925 0.00127 -0.03268 -0.00134 307.14634 -495.89668 1366.60338 -0.00806 0.00000 0.00000 0.00000 + C 7.14251 2.65748 10.75357 0.00663 0.00559 -0.02953 -93.60337 -472.20647 104.74266 -0.01563 0.00000 0.00000 0.00000 + C 1.45318 2.61460 10.39200 0.01097 0.03665 0.03365 1049.82355 112.70392 516.35391 -0.02832 0.00000 0.00000 0.00000 + C 7.83397 3.92375 10.62148 0.01720 -0.05411 0.01870 107.47307 430.31980 -129.40639 0.01555 0.00000 0.00000 0.00000 + C 0.71191 3.87293 10.59649 0.04977 -0.01504 -0.03042 -338.93245 104.02702 196.12584 -0.00718 0.00000 0.00000 0.00000 +32 +time= 934.000 (fs) Energy= -186.52585 (Hartree) Temperature= 411.744 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.64117 -0.19844 -0.59158 -0.03676 0.05311 -0.00115 -139.94743 -303.74878 691.89640 0.00762 0.00000 0.00000 0.00000 + C -0.00158 -0.21946 -0.44489 -0.07885 -0.02355 -0.01488 409.37025 711.31743 -728.96930 0.00359 0.00000 0.00000 0.00000 + C 6.33325 1.05316 -0.51477 0.02536 -0.03251 -0.00971 -113.36166 -427.21041 328.37366 -0.01568 0.00000 0.00000 0.00000 + C 7.79513 0.98082 -0.49911 -0.04255 0.02395 0.01236 -485.26465 249.42993 2.48601 -0.00268 0.00000 0.00000 0.00000 + C 2.88075 0.22160 10.41427 0.01891 -0.02526 0.02651 76.69260 -674.52549 -701.09814 -0.01560 0.00000 0.00000 0.00000 + C 5.78508 0.12679 10.74350 -0.06166 0.03942 -0.00987 887.66406 227.67907 367.61649 -0.00696 0.00000 0.00000 0.00000 + C 3.60789 1.44886 10.49794 0.00366 -0.03376 0.00708 313.06390 -155.85421 976.46174 0.02067 0.00000 0.00000 0.00000 + C 5.00495 1.36403 10.73032 0.03846 0.01861 -0.01902 85.83978 591.53767 158.11956 -0.02147 0.00000 0.00000 0.00000 + C 5.61315 2.25776 -0.59134 0.04214 0.03412 0.00984 -603.78956 102.40503 -147.32055 0.00913 0.00000 0.00000 0.00000 + C -0.07707 2.23205 -0.48202 0.03224 -0.00571 -0.01019 -762.39973 16.46012 -17.91611 0.01504 0.00000 0.00000 0.00000 + C 6.31640 3.54333 -0.49518 0.02356 -0.07352 -0.00855 -457.57337 45.17660 -1742.45590 0.00065 0.00000 0.00000 0.00000 + C 7.74086 3.42066 -0.46842 0.00616 0.06931 0.00752 -63.42397 -362.88694 -1302.19781 -0.01455 0.00000 0.00000 0.00000 + C 2.93028 2.66468 10.45215 -0.03672 0.01108 0.00031 183.37939 75.21280 137.28939 0.00092 0.00000 0.00000 0.00000 + C 5.73966 2.62737 10.70074 -0.02519 -0.02743 0.01026 640.15178 405.08681 641.67430 0.00790 0.00000 0.00000 0.00000 + C 3.63772 3.89502 10.54938 -0.04110 0.00923 -0.01728 -353.38037 -440.70924 -497.62889 -0.00204 0.00000 0.00000 0.00000 + C 5.02272 3.84548 10.64107 0.03298 0.00902 0.01051 -394.01448 -50.59165 -596.83127 0.01378 0.00000 0.00000 0.00000 + C 1.33312 -0.16391 -0.61764 0.07535 -0.01620 0.00662 -848.11921 -211.62526 -509.10464 0.01879 0.00000 0.00000 0.00000 + C 4.18644 -0.15015 -0.72768 0.02186 -0.00828 0.00968 -611.12520 561.64225 401.94575 -0.00018 0.00000 0.00000 0.00000 + C 2.10589 1.04087 -0.64617 -0.05844 0.03691 -0.00668 -148.43486 58.22018 120.55737 -0.00782 0.00000 0.00000 0.00000 + C 3.47468 1.08173 -0.76187 0.04713 -0.00551 0.01420 111.20916 -256.90301 694.83865 0.00502 0.00000 0.00000 0.00000 + C 7.17159 0.20233 10.67158 -0.01231 0.01438 0.00098 -745.84635 -295.34884 -1147.97026 0.02340 0.00000 0.00000 0.00000 + C 1.46953 0.17613 10.52932 -0.01301 -0.00368 -0.00923 509.38688 329.09246 768.92709 0.00529 0.00000 0.00000 0.00000 + C 7.85834 1.43401 10.59152 -0.00107 0.00467 0.02292 -44.85955 -124.33004 -966.48339 -0.00716 0.00000 0.00000 0.00000 + C 0.75177 1.40136 10.53718 0.01245 0.00922 -0.01432 797.18236 233.91562 881.88501 0.01753 0.00000 0.00000 0.00000 + C 1.36191 2.31013 -0.59851 -0.00032 -0.04525 0.00641 862.65307 4.48559 359.04354 -0.00831 0.00000 0.00000 0.00000 + C 4.25363 2.30051 -0.66869 -0.07511 0.00083 -0.00834 -29.19821 114.46397 -333.17091 0.00069 0.00000 0.00000 0.00000 + C 2.05003 3.51567 -0.64554 0.02353 0.01445 -0.00197 -462.54356 145.00604 142.61372 -0.00051 0.00000 0.00000 0.00000 + C 3.50038 3.54650 -0.67564 -0.00520 -0.02219 -0.00553 312.35716 -631.00111 1361.05615 -0.01079 0.00000 0.00000 0.00000 + C 7.14185 2.65299 10.75340 0.01347 0.01081 -0.02991 -66.20142 -449.08536 -17.35277 -0.01385 0.00000 0.00000 0.00000 + C 1.46414 2.61724 10.39855 0.00187 0.03520 0.03316 1095.15889 264.23274 655.46980 -0.02692 0.00000 0.00000 0.00000 + C 7.83576 3.92581 10.62096 0.01441 -0.05936 0.01797 178.55373 206.61409 -52.11013 0.01357 0.00000 0.00000 0.00000 + C 0.71058 3.87335 10.59719 0.05487 -0.01227 -0.02962 -133.17942 41.84195 70.35545 -0.00905 0.00000 0.00000 0.00000 +32 +time= 935.000 (fs) Energy= -186.52651 (Hartree) Temperature= 405.207 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63825 -0.19928 -0.58471 -0.03767 0.05315 -0.00388 -291.94702 -84.12417 687.14780 0.00817 0.00000 0.00000 0.00000 + C -0.00075 -0.21332 -0.45280 -0.08676 -0.02838 -0.01410 83.33280 613.96830 -790.50403 0.00369 0.00000 0.00000 0.00000 + C 6.33316 1.04755 -0.51189 0.01947 -0.02433 -0.01004 -8.54139 -561.60585 288.23637 -0.01643 0.00000 0.00000 0.00000 + C 7.78852 0.98431 -0.49858 -0.03801 0.02071 0.01158 -661.20669 348.48121 53.56693 -0.00085 0.00000 0.00000 0.00000 + C 2.88230 0.21381 10.40836 0.02011 -0.01730 0.02946 154.85731 -778.93576 -591.51667 -0.01590 0.00000 0.00000 0.00000 + C 5.79141 0.13069 10.74676 -0.07699 0.03512 -0.01261 632.70030 390.67345 326.80955 -0.00587 0.00000 0.00000 0.00000 + C 3.61118 1.44590 10.50800 0.00059 -0.03212 0.00361 328.17401 -295.41380 1005.74034 0.01587 0.00000 0.00000 0.00000 + C 5.00740 1.37072 10.73112 0.03991 0.01384 -0.01685 244.85861 668.49889 79.45504 -0.02079 0.00000 0.00000 0.00000 + C 5.60885 2.26020 -0.59241 0.04629 0.02737 0.00818 -429.56230 243.49335 -106.63705 0.00760 0.00000 0.00000 0.00000 + C -0.08336 2.23198 -0.48262 0.04036 -0.00462 -0.01114 -629.12560 -7.14889 -60.03694 0.01378 0.00000 0.00000 0.00000 + C 6.31280 3.54074 -0.51296 0.02568 -0.07195 -0.00474 -360.19208 -258.76083 -1777.82782 0.00155 0.00000 0.00000 0.00000 + C 7.74048 3.41990 -0.48113 0.00393 0.07242 0.00784 -37.96354 -76.29332 -1271.12692 -0.01556 0.00000 0.00000 0.00000 + C 2.93060 2.66589 10.45354 -0.03311 0.00388 0.00153 31.53128 121.02636 138.58050 0.00400 0.00000 0.00000 0.00000 + C 5.74502 2.63029 10.70758 -0.03292 -0.02640 0.00730 535.98310 291.68355 684.08336 0.01058 0.00000 0.00000 0.00000 + C 3.63249 3.89100 10.54369 -0.03230 0.01164 -0.01642 -523.31395 -402.53185 -569.07512 0.00114 0.00000 0.00000 0.00000 + C 5.02014 3.84535 10.63553 0.03705 0.01214 0.01317 -257.65901 -13.25864 -553.40195 0.00850 0.00000 0.00000 0.00000 + C 1.32775 -0.16669 -0.62246 0.08145 -0.01002 0.00689 -536.58592 -278.60574 -481.75545 0.01995 0.00000 0.00000 0.00000 + C 4.18123 -0.14487 -0.72326 0.02719 -0.01936 0.01214 -520.75462 527.41440 441.97515 -0.00021 0.00000 0.00000 0.00000 + C 2.10199 1.04298 -0.64524 -0.05096 0.03251 -0.00640 -390.06969 210.83402 92.93014 -0.00936 0.00000 0.00000 0.00000 + C 3.47774 1.07894 -0.75434 0.03664 -0.00094 0.01269 306.07447 -279.67634 753.52419 0.00586 0.00000 0.00000 0.00000 + C 7.16363 0.19997 10.66014 0.00372 0.01605 0.00242 -796.76131 -235.86282 -1143.91430 0.02673 0.00000 0.00000 0.00000 + C 1.47409 0.17927 10.53663 -0.01562 -0.00715 -0.01117 455.57539 313.90998 730.75321 0.00724 0.00000 0.00000 0.00000 + C 7.85785 1.43296 10.58280 0.00281 0.00325 0.02459 -49.29174 -105.00352 -871.72789 -0.01098 0.00000 0.00000 0.00000 + C 0.76026 1.40408 10.54541 0.00651 0.00962 -0.01558 848.65632 272.06046 822.67881 0.01455 0.00000 0.00000 0.00000 + C 1.37052 2.30831 -0.59466 -0.01351 -0.04398 0.00609 861.29542 -182.57385 385.53438 -0.00790 0.00000 0.00000 0.00000 + C 4.25023 2.30168 -0.67236 -0.07172 -0.00258 -0.00467 -339.76594 117.92888 -367.67248 0.00341 0.00000 0.00000 0.00000 + C 2.04638 3.51772 -0.64420 0.02964 0.01048 -0.00108 -365.25297 204.78237 134.45082 -0.00067 0.00000 0.00000 0.00000 + C 3.50329 3.53927 -0.66226 -0.01188 -0.01051 -0.00981 290.83960 -722.72058 1338.17508 -0.01303 0.00000 0.00000 0.00000 + C 7.14174 2.64895 10.75199 0.01914 0.01477 -0.02960 -10.54016 -404.35396 -141.03291 -0.01126 0.00000 0.00000 0.00000 + C 1.47516 2.62134 10.40648 -0.00727 0.03201 0.03193 1102.87641 409.76958 792.55021 -0.02437 0.00000 0.00000 0.00000 + C 7.83814 3.92543 10.62118 0.01125 -0.06043 0.01675 238.12526 -38.79627 22.16491 0.01076 0.00000 0.00000 0.00000 + C 0.71151 3.87326 10.59667 0.05708 -0.00895 -0.02808 93.65363 -8.85862 -52.12727 -0.01020 0.00000 0.00000 0.00000 +32 +time= 936.000 (fs) Energy= -186.53051 (Hartree) Temperature= 420.881 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.63377 -0.19792 -0.57800 -0.03508 0.04721 -0.00640 -447.72889 135.62708 671.10363 0.00760 0.00000 0.00000 0.00000 + C -0.00350 -0.20836 -0.46129 -0.08708 -0.03099 -0.01379 -275.38330 496.64272 -848.78564 0.00297 0.00000 0.00000 0.00000 + C 6.33388 1.04092 -0.50942 0.01176 -0.01421 -0.01023 71.95624 -662.18586 246.71904 -0.01563 0.00000 0.00000 0.00000 + C 7.78034 0.98865 -0.49756 -0.03109 0.01643 0.01051 -818.37493 434.10858 101.45195 0.00181 0.00000 0.00000 0.00000 + C 2.88468 0.20531 10.40366 0.01970 -0.00861 0.03197 238.00390 -850.46796 -469.69663 -0.01533 0.00000 0.00000 0.00000 + C 5.79455 0.13605 10.74951 -0.08714 0.03001 -0.01513 314.36421 535.88177 274.67620 -0.00418 0.00000 0.00000 0.00000 + C 3.61448 1.44162 10.51820 -0.00216 -0.02852 0.00014 330.61162 -428.22207 1020.66406 0.00991 0.00000 0.00000 0.00000 + C 5.01149 1.37797 10.73121 0.03785 0.00879 -0.01473 409.85097 725.72282 9.78014 -0.01887 0.00000 0.00000 0.00000 + C 5.60647 2.26376 -0.59314 0.04590 0.01882 0.00616 -238.20223 356.64995 -72.83588 0.00552 0.00000 0.00000 0.00000 + C -0.08798 2.23172 -0.48368 0.04539 -0.00188 -0.01168 -462.26073 -26.22837 -106.07845 0.01148 0.00000 0.00000 0.00000 + C 6.31026 3.53518 -0.53093 0.02509 -0.06382 -0.00086 -254.03624 -556.24585 -1797.42566 0.00226 0.00000 0.00000 0.00000 + C 7.74026 3.42213 -0.49352 0.00266 0.07102 0.00788 -21.73038 223.12920 -1238.71506 -0.01559 0.00000 0.00000 0.00000 + C 2.92955 2.66726 10.45499 -0.02766 -0.00427 0.00291 -105.35864 137.09137 144.90915 0.00688 0.00000 0.00000 0.00000 + C 5.74901 2.63211 10.71472 -0.03765 -0.02328 0.00418 399.85579 182.53366 714.26475 0.01270 0.00000 0.00000 0.00000 + C 3.62592 3.88745 10.53732 -0.02074 0.01284 -0.01504 -656.86909 -354.40899 -636.97414 0.00442 0.00000 0.00000 0.00000 + C 5.01910 3.84572 10.63054 0.03712 0.01436 0.01539 -104.48105 36.92540 -498.94181 0.00254 0.00000 0.00000 0.00000 + C 1.32576 -0.16989 -0.62699 0.07914 -0.00363 0.00781 -199.82995 -320.01398 -453.26066 0.01970 0.00000 0.00000 0.00000 + C 4.17715 -0.14040 -0.71834 0.03159 -0.02935 0.01441 -408.33919 447.37404 492.17011 0.00012 0.00000 0.00000 0.00000 + C 2.09598 1.04643 -0.64458 -0.03930 0.02585 -0.00615 -600.79514 345.25895 66.47586 -0.01011 0.00000 0.00000 0.00000 + C 3.48231 1.07610 -0.74628 0.02284 0.00374 0.01112 457.56329 -283.56124 805.97232 0.00637 0.00000 0.00000 0.00000 + C 7.15581 0.19828 10.64880 0.01904 0.01525 0.00396 -781.40430 -169.48104 -1133.92703 0.02852 0.00000 0.00000 0.00000 + C 1.47800 0.18212 10.54348 -0.01674 -0.00975 -0.01314 390.97893 284.37548 684.58328 0.00871 0.00000 0.00000 0.00000 + C 7.85747 1.43204 10.57510 0.00694 0.00164 0.02583 -37.68295 -91.56811 -770.06688 -0.01400 0.00000 0.00000 0.00000 + C 0.76901 1.40720 10.55299 0.00030 0.00970 -0.01648 875.55465 311.86475 758.24313 0.01080 0.00000 0.00000 0.00000 + C 1.37858 2.30466 -0.59055 -0.02563 -0.03938 0.00544 805.40651 -364.39364 410.71871 -0.00688 0.00000 0.00000 0.00000 + C 4.24387 2.30276 -0.67623 -0.06222 -0.00634 -0.00075 -636.29305 107.25897 -386.98289 0.00560 0.00000 0.00000 0.00000 + C 2.04395 3.52020 -0.64290 0.03465 0.00491 0.00003 -242.70819 248.10421 130.00206 -0.00072 0.00000 0.00000 0.00000 + C 3.50571 3.53161 -0.64928 -0.01852 0.00158 -0.01394 241.68854 -766.15445 1297.60578 -0.01449 0.00000 0.00000 0.00000 + C 7.14243 2.64551 10.74935 0.02303 0.01738 -0.02863 68.58282 -343.27138 -263.43472 -0.00808 0.00000 0.00000 0.00000 + C 1.48589 2.62676 10.41572 -0.01623 0.02724 0.03000 1072.78388 542.12159 924.56316 -0.02077 0.00000 0.00000 0.00000 + C 7.84098 3.92254 10.62210 0.00809 -0.05749 0.01508 284.63239 -288.61630 91.43462 0.00740 0.00000 0.00000 0.00000 + C 0.71481 3.87280 10.59499 0.05625 -0.00531 -0.02586 329.64453 -45.85129 -168.21250 -0.01066 0.00000 0.00000 0.00000 +32 +time= 937.000 (fs) Energy= -186.53687 (Hartree) Temperature= 456.178 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.62784 -0.19461 -0.57156 -0.02941 0.03620 -0.00882 -592.77253 330.82664 644.65743 0.00606 0.00000 0.00000 0.00000 + C -0.00985 -0.20467 -0.47034 -0.07977 -0.03153 -0.01387 -635.42141 368.52418 -905.81441 0.00149 0.00000 0.00000 0.00000 + C 6.33509 1.03371 -0.50738 0.00273 -0.00290 -0.01029 120.56535 -720.92353 204.42338 -0.01345 0.00000 0.00000 0.00000 + C 7.77087 0.99367 -0.49611 -0.02200 0.01158 0.00909 -946.92041 502.04202 144.89274 0.00514 0.00000 0.00000 0.00000 + C 2.88788 0.19645 10.40028 0.01766 0.00057 0.03394 319.44302 -886.04805 -337.50091 -0.01393 0.00000 0.00000 0.00000 + C 5.79410 0.14265 10.75163 -0.09059 0.02431 -0.01740 -45.94132 659.95504 212.13142 -0.00216 0.00000 0.00000 0.00000 + C 3.61770 1.43616 10.52842 -0.00434 -0.02334 -0.00318 321.66034 -546.13522 1021.25632 0.00319 0.00000 0.00000 0.00000 + C 5.01716 1.38560 10.73070 0.03222 0.00359 -0.01272 566.34801 762.07186 -51.13524 -0.01572 0.00000 0.00000 0.00000 + C 5.60599 2.26811 -0.59361 0.04110 0.00901 0.00383 -48.43327 434.47821 -47.38683 0.00316 0.00000 0.00000 0.00000 + C -0.09073 2.23138 -0.48523 0.04728 0.00225 -0.01189 -274.61839 -34.00663 -154.35829 0.00814 0.00000 0.00000 0.00000 + C 6.30876 3.52698 -0.54894 0.02241 -0.04991 0.00310 -150.30851 -820.08987 -1800.99785 0.00282 0.00000 0.00000 0.00000 + C 7.74015 3.42730 -0.50558 0.00229 0.06520 0.00773 -10.76358 516.77207 -1206.12022 -0.01469 0.00000 0.00000 0.00000 + C 2.92735 2.66846 10.45656 -0.02063 -0.01257 0.00441 -219.73592 119.45754 156.94492 0.00942 0.00000 0.00000 0.00000 + C 5.75146 2.63298 10.72204 -0.03874 -0.01829 0.00096 244.19652 86.27908 731.55480 0.01404 0.00000 0.00000 0.00000 + C 3.61849 3.88444 10.53032 -0.00730 0.01261 -0.01315 -742.63158 -301.32009 -699.17753 0.00763 0.00000 0.00000 0.00000 + C 5.01959 3.84668 10.62619 0.03357 0.01569 0.01713 48.97815 96.29492 -435.31558 -0.00359 0.00000 0.00000 0.00000 + C 1.32703 -0.17324 -0.63120 0.06881 0.00258 0.00926 127.36349 -335.00675 -420.97185 0.01789 0.00000 0.00000 0.00000 + C 4.17437 -0.13714 -0.71282 0.03453 -0.03737 0.01635 -277.74052 326.03308 551.76020 0.00061 0.00000 0.00000 0.00000 + C 2.08835 1.05095 -0.64417 -0.02470 0.01693 -0.00582 -763.27548 452.15885 41.04865 -0.00973 0.00000 0.00000 0.00000 + C 3.48783 1.07342 -0.73776 0.00738 0.00797 0.00947 551.97203 -268.10282 851.93356 0.00651 0.00000 0.00000 0.00000 + C 7.14878 0.19721 10.63763 0.03175 0.01240 0.00581 -702.67970 -106.41472 -1117.56628 0.02851 0.00000 0.00000 0.00000 + C 1.48121 0.18456 10.54978 -0.01648 -0.01134 -0.01519 321.74905 244.08771 630.24335 0.00961 0.00000 0.00000 0.00000 + C 7.85738 1.43119 10.56847 0.01099 -0.00011 0.02655 -9.00989 -84.77951 -663.28930 -0.01601 0.00000 0.00000 0.00000 + C 0.77778 1.41072 10.55989 -0.00584 0.00930 -0.01700 876.77672 351.99369 690.11955 0.00649 0.00000 0.00000 0.00000 + C 1.38557 2.29939 -0.58622 -0.03640 -0.03140 0.00452 699.42129 -527.20874 433.21857 -0.00542 0.00000 0.00000 0.00000 + C 4.23493 2.30357 -0.68013 -0.04760 -0.01012 0.00330 -893.57341 81.06649 -390.08118 0.00710 0.00000 0.00000 0.00000 + C 2.04295 3.52289 -0.64160 0.03813 -0.00182 0.00128 -99.45500 268.41141 130.13638 -0.00066 0.00000 0.00000 0.00000 + C 3.50736 3.52402 -0.63688 -0.02468 0.01327 -0.01774 165.08724 -759.61222 1239.97580 -0.01499 0.00000 0.00000 0.00000 + C 7.14407 2.64280 10.74553 0.02457 0.01860 -0.02702 163.77665 -271.41829 -381.82358 -0.00453 0.00000 0.00000 0.00000 + C 1.49595 2.63331 10.42621 -0.02456 0.02115 0.02742 1005.67189 654.74204 1048.59882 -0.01626 0.00000 0.00000 0.00000 + C 7.84416 3.91728 10.62363 0.00534 -0.05102 0.01288 318.06845 -526.31972 153.76437 0.00385 0.00000 0.00000 0.00000 + C 0.72043 3.87212 10.59224 0.05237 -0.00148 -0.02301 562.20272 -67.80866 -275.12120 -0.01054 0.00000 0.00000 0.00000 +32 +time= 938.000 (fs) Energy= -186.54381 (Hartree) Temperature= 501.613 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.62070 -0.18981 -0.56547 -0.02144 0.02180 -0.01124 -714.38194 480.50642 608.18254 0.00387 0.00000 0.00000 0.00000 + C -0.01951 -0.20229 -0.47998 -0.06604 -0.03001 -0.01407 -965.23521 238.16325 -963.13604 -0.00046 0.00000 0.00000 0.00000 + C 6.33641 1.02639 -0.50576 -0.00697 0.00872 -0.01019 131.82485 -732.90672 161.89049 -0.01020 0.00000 0.00000 0.00000 + C 7.76049 0.99917 -0.49429 -0.01122 0.00660 0.00741 -1037.88273 549.93447 182.49637 0.00876 0.00000 0.00000 0.00000 + C 2.89180 0.18761 10.39831 0.01417 0.00992 0.03537 392.44138 -883.68882 -197.15672 -0.01178 0.00000 0.00000 0.00000 + C 5.78989 0.15026 10.75304 -0.08642 0.01816 -0.01957 -420.48044 760.45610 140.21809 -0.00011 0.00000 0.00000 0.00000 + C 3.62074 1.42973 10.53850 -0.00588 -0.01708 -0.00630 303.71696 -642.63586 1008.11168 -0.00382 0.00000 0.00000 0.00000 + C 5.02415 1.39336 10.72966 0.02323 -0.00177 -0.01087 699.55381 776.90765 -103.70133 -0.01146 0.00000 0.00000 0.00000 + C 5.60720 2.27282 -0.59393 0.03263 -0.00173 0.00143 121.47025 471.72580 -31.54106 0.00079 0.00000 0.00000 0.00000 + C -0.09152 2.23113 -0.48726 0.04616 0.00730 -0.01182 -79.16804 -24.71240 -203.49941 0.00390 0.00000 0.00000 0.00000 + C 6.30818 3.51672 -0.56682 0.01859 -0.03177 0.00710 -57.67635 -1026.44030 -1788.18853 0.00329 0.00000 0.00000 0.00000 + C 7.74014 3.43516 -0.51732 0.00258 0.05541 0.00749 -1.28626 786.35392 -1174.16764 -0.01294 0.00000 0.00000 0.00000 + C 2.92430 2.66913 10.45831 -0.01243 -0.02019 0.00598 -305.05310 67.47908 175.17100 0.01140 0.00000 0.00000 0.00000 + C 5.75230 2.63308 10.72939 -0.03594 -0.01169 -0.00231 84.03242 10.66477 735.53262 0.01444 0.00000 0.00000 0.00000 + C 3.61077 3.88195 10.52279 0.00695 0.01080 -0.01086 -772.82032 -249.18689 -753.51658 0.01059 0.00000 0.00000 0.00000 + C 5.02147 3.84829 10.62255 0.02700 0.01616 0.01830 187.76600 161.18103 -364.48910 -0.00937 0.00000 0.00000 0.00000 + C 1.33115 -0.17649 -0.63503 0.05227 0.00825 0.01101 411.83025 -324.35337 -382.66556 0.01457 0.00000 0.00000 0.00000 + C 4.17302 -0.13542 -0.70663 0.03551 -0.04268 0.01789 -134.99969 171.50192 619.36890 0.00109 0.00000 0.00000 0.00000 + C 2.07969 1.05617 -0.64400 -0.00863 0.00600 -0.00528 -865.40864 522.14246 17.00646 -0.00808 0.00000 0.00000 0.00000 + C 3.49366 1.07107 -0.72885 -0.00809 0.01121 0.00774 582.46155 -235.16925 891.08841 0.00623 0.00000 0.00000 0.00000 + C 7.14307 0.19666 10.62669 0.04031 0.00811 0.00806 -571.43268 -55.14070 -1093.54630 0.02656 0.00000 0.00000 0.00000 + C 1.48375 0.18653 10.55545 -0.01484 -0.01186 -0.01715 253.59730 197.19627 567.46292 0.00989 0.00000 0.00000 0.00000 + C 7.85775 1.43034 10.56293 0.01482 -0.00185 0.02683 36.41477 -85.24914 -553.51905 -0.01687 0.00000 0.00000 0.00000 + C 0.78631 1.41462 10.56609 -0.01170 0.00830 -0.01718 852.61856 390.45537 619.85812 0.00187 0.00000 0.00000 0.00000 + C 1.39106 2.29282 -0.58170 -0.04559 -0.02029 0.00331 548.90823 -657.02559 451.89676 -0.00368 0.00000 0.00000 0.00000 + C 4.22403 2.30396 -0.68390 -0.02959 -0.01354 0.00726 -1090.38608 39.21974 -376.44516 0.00787 0.00000 0.00000 0.00000 + C 2.04354 3.52550 -0.64024 0.03961 -0.00908 0.00264 58.16491 260.88832 135.44801 -0.00054 0.00000 0.00000 0.00000 + C 3.50799 3.51697 -0.62522 -0.02970 0.02381 -0.02102 63.05638 -704.73360 1166.62670 -0.01449 0.00000 0.00000 0.00000 + C 7.14672 2.64086 10.74060 0.02358 0.01839 -0.02481 265.36764 -194.53945 -493.53056 -0.00081 0.00000 0.00000 0.00000 + C 1.50499 2.64073 10.43783 -0.03187 0.01394 0.02431 904.11353 742.19691 1161.98892 -0.01097 0.00000 0.00000 0.00000 + C 7.84757 3.90990 10.62570 0.00343 -0.04168 0.01021 340.13559 -737.26985 207.02146 0.00041 0.00000 0.00000 0.00000 + C 0.72822 3.87138 10.58854 0.04562 0.00236 -0.01967 778.73710 -73.92153 -370.26642 -0.00996 0.00000 0.00000 0.00000 +32 +time= 939.000 (fs) Energy= -186.54934 (Hartree) Temperature= 544.149 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.61267 -0.18410 -0.55986 -0.01199 0.00585 -0.01367 -803.02104 570.64354 561.70739 0.00144 0.00000 0.00000 0.00000 + C -0.03189 -0.20115 -0.49019 -0.04795 -0.02630 -0.01406 -1238.27842 114.10244 -1021.29460 -0.00251 0.00000 0.00000 0.00000 + C 6.33744 1.01942 -0.50456 -0.01666 0.01991 -0.00993 102.99068 -696.87411 119.77407 -0.00630 0.00000 0.00000 0.00000 + C 7.74965 1.00494 -0.49216 0.00054 0.00193 0.00541 -1084.28878 577.20907 213.11429 0.01213 0.00000 0.00000 0.00000 + C 2.89631 0.17918 10.39780 0.00951 0.01902 0.03623 450.99617 -842.66580 -50.92384 -0.00903 0.00000 0.00000 0.00000 + C 5.78211 0.15861 10.75363 -0.07474 0.01155 -0.02167 -777.79363 835.53256 59.31794 0.00178 0.00000 0.00000 0.00000 + C 3.62353 1.42260 10.54832 -0.00670 -0.01008 -0.00915 279.40497 -713.24552 982.04322 -0.01066 0.00000 0.00000 0.00000 + C 5.03211 1.40106 10.72818 0.01143 -0.00696 -0.00919 795.57627 769.60133 -148.66330 -0.00623 0.00000 0.00000 0.00000 + C 5.60976 2.27747 -0.59418 0.02169 -0.01288 -0.00097 256.37401 464.56044 -25.61969 -0.00135 0.00000 0.00000 0.00000 + C -0.09040 2.23119 -0.48978 0.04242 0.01261 -0.01154 111.67400 5.47927 -252.37975 -0.00101 0.00000 0.00000 0.00000 + C 6.30837 3.50514 -0.58441 0.01459 -0.01130 0.01112 19.15350 -1157.80824 -1758.85082 0.00363 0.00000 0.00000 0.00000 + C 7.74024 3.44532 -0.52876 0.00299 0.04220 0.00717 9.37869 1015.42877 -1143.20418 -0.01045 0.00000 0.00000 0.00000 + C 2.92073 2.66897 10.46031 -0.00353 -0.02639 0.00750 -356.46258 -15.98077 199.87571 0.01263 0.00000 0.00000 0.00000 + C 5.75165 2.63271 10.73665 -0.02950 -0.00382 -0.00559 -64.59486 -37.67694 725.98387 0.01380 0.00000 0.00000 0.00000 + C 3.60333 3.87990 10.51480 0.02093 0.00739 -0.00827 -744.08122 -204.52935 -798.41002 0.01317 0.00000 0.00000 0.00000 + C 5.02446 3.85057 10.61966 0.01827 0.01577 0.01892 299.37271 228.00139 -288.80988 -0.01436 0.00000 0.00000 0.00000 + C 1.33743 -0.17939 -0.63840 0.03227 0.01299 0.01263 627.92044 -290.23804 -337.16559 0.01001 0.00000 0.00000 0.00000 + C 4.17314 -0.13547 -0.69969 0.03397 -0.04478 0.01886 11.80522 -4.95065 693.32002 0.00144 0.00000 0.00000 0.00000 + C 2.07068 1.06164 -0.64405 0.00755 -0.00639 -0.00456 -901.09069 546.93683 -4.82124 -0.00528 0.00000 0.00000 0.00000 + C 3.49915 1.06918 -0.71962 -0.02205 0.01284 0.00594 549.01411 -188.82888 923.09367 0.00548 0.00000 0.00000 0.00000 + C 7.13902 0.19645 10.61609 0.04404 0.00307 0.01081 -404.76406 -21.61872 -1060.23309 0.02267 0.00000 0.00000 0.00000 + C 1.48567 0.18801 10.56042 -0.01208 -0.01123 -0.01896 192.21350 148.14155 496.57321 0.00953 0.00000 0.00000 0.00000 + C 7.85872 1.42941 10.55851 0.01812 -0.00352 0.02665 97.69058 -92.88742 -442.59696 -0.01661 0.00000 0.00000 0.00000 + C 0.79435 1.41887 10.57158 -0.01705 0.00664 -0.01698 804.22129 424.75328 548.84518 -0.00281 0.00000 0.00000 0.00000 + C 1.39466 2.28541 -0.57704 -0.05287 -0.00685 0.00194 360.38409 -740.92519 465.56133 -0.00175 0.00000 0.00000 0.00000 + C 4.21190 2.30379 -0.68736 -0.01022 -0.01607 0.01100 -1212.74516 -16.76011 -346.42250 0.00796 0.00000 0.00000 0.00000 + C 2.04576 3.52773 -0.63878 0.03873 -0.01602 0.00405 221.91451 223.32807 146.37848 -0.00037 0.00000 0.00000 0.00000 + C 3.50739 3.51091 -0.61442 -0.03293 0.03237 -0.02369 -59.75102 -606.28457 1079.72853 -0.01306 0.00000 0.00000 0.00000 + C 7.15035 2.63967 10.73464 0.02011 0.01677 -0.02202 362.83435 -118.49651 -596.09450 0.00289 0.00000 0.00000 0.00000 + C 1.51271 2.64873 10.45046 -0.03764 0.00583 0.02079 772.33689 799.82782 1262.51772 -0.00510 0.00000 0.00000 0.00000 + C 7.85111 3.90081 10.62820 0.00259 -0.03008 0.00708 354.28692 -909.59264 249.24964 -0.00264 0.00000 0.00000 0.00000 + C 0.73789 3.87074 10.58402 0.03628 0.00608 -0.01588 967.32853 -64.18288 -451.59432 -0.00904 0.00000 0.00000 0.00000 +32 +time= 940.000 (fs) Energy= -186.55191 (Hartree) Temperature= 571.705 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.60414 -0.17815 -0.55480 -0.00174 -0.00991 -0.01601 -852.60877 594.82607 505.18802 -0.00085 0.00000 0.00000 0.00000 + C -0.04625 -0.20110 -0.50098 -0.02761 -0.02030 -0.01354 -1436.53031 5.33474 -1079.40985 -0.00428 0.00000 0.00000 0.00000 + C 6.33778 1.01327 -0.50377 -0.02553 0.02993 -0.00957 34.09287 -614.56778 78.71867 -0.00220 0.00000 0.00000 0.00000 + C 7.73882 1.01079 -0.48980 0.01247 -0.00210 0.00321 -1082.07008 585.17739 235.48713 0.01472 0.00000 0.00000 0.00000 + C 2.90121 0.17154 10.39879 0.00412 0.02733 0.03650 490.30322 -764.02587 98.85419 -0.00588 0.00000 0.00000 0.00000 + C 5.77124 0.16744 10.75333 -0.05664 0.00452 -0.02367 -1086.81800 883.25639 -30.28859 0.00340 0.00000 0.00000 0.00000 + C 3.62605 1.41505 10.55776 -0.00701 -0.00272 -0.01162 251.68358 -754.95685 944.23183 -0.01693 0.00000 0.00000 0.00000 + C 5.04054 1.40847 10.72631 -0.00235 -0.01174 -0.00773 842.80631 740.81075 -186.64965 -0.00025 0.00000 0.00000 0.00000 + C 5.61322 2.28158 -0.59448 0.00946 -0.02379 -0.00312 346.02377 411.28848 -29.61490 -0.00307 0.00000 0.00000 0.00000 + C -0.08753 2.23176 -0.49279 0.03645 0.01748 -0.01108 287.06189 57.57818 -300.09499 -0.00623 0.00000 0.00000 0.00000 + C 6.30917 3.49309 -0.60154 0.01113 0.00960 0.01504 79.44509 -1204.53392 -1712.86655 0.00368 0.00000 0.00000 0.00000 + C 7.74045 3.45722 -0.53989 0.00293 0.02635 0.00677 21.73710 1189.90624 -1113.55823 -0.00728 0.00000 0.00000 0.00000 + C 2.91702 2.66772 10.46262 0.00541 -0.03070 0.00892 -371.07529 -125.10728 230.90416 0.01297 0.00000 0.00000 0.00000 + C 5.74978 2.63217 10.74368 -0.02015 0.00482 -0.00881 -186.58829 -53.50730 702.88708 0.01216 0.00000 0.00000 0.00000 + C 3.59675 3.87816 10.50648 0.03350 0.00268 -0.00547 -657.55525 -173.97872 -832.58733 0.01523 0.00000 0.00000 0.00000 + C 5.02821 3.85350 10.61755 0.00833 0.01460 0.01895 374.88847 293.19890 -210.59682 -0.01824 0.00000 0.00000 0.00000 + C 1.34504 -0.18176 -0.64125 0.01161 0.01634 0.01386 761.32423 -236.56432 -284.93499 0.00460 0.00000 0.00000 0.00000 + C 4.17466 -0.13737 -0.69198 0.02960 -0.04352 0.01924 152.22638 -190.10182 771.30464 0.00162 0.00000 0.00000 0.00000 + C 2.06198 1.06685 -0.64428 0.02253 -0.01928 -0.00359 -869.88844 520.48821 -23.69115 -0.00163 0.00000 0.00000 0.00000 + C 3.50373 1.06782 -0.71014 -0.03346 0.01248 0.00415 457.82693 -135.75957 947.67330 0.00430 0.00000 0.00000 0.00000 + C 7.13680 0.19636 10.60593 0.04321 -0.00212 0.01401 -222.70285 -8.95812 -1015.54836 0.01709 0.00000 0.00000 0.00000 + C 1.48709 0.18903 10.56460 -0.00844 -0.00945 -0.02055 142.24962 101.68711 418.19073 0.00859 0.00000 0.00000 0.00000 + C 7.86045 1.42834 10.55518 0.02071 -0.00502 0.02602 172.60770 -107.47578 -332.42259 -0.01537 0.00000 0.00000 0.00000 + C 0.80169 1.42339 10.57636 -0.02178 0.00429 -0.01643 733.69457 452.17333 478.66500 -0.00726 0.00000 0.00000 0.00000 + C 1.39608 2.27772 -0.57231 -0.05778 0.00769 0.00039 141.79085 -769.28316 473.56910 0.00025 0.00000 0.00000 0.00000 + C 4.19935 2.30296 -0.69037 0.00856 -0.01728 0.01443 -1255.01884 -83.21974 -300.95666 0.00745 0.00000 0.00000 0.00000 + C 2.04958 3.52930 -0.63715 0.03519 -0.02180 0.00541 382.05005 157.08431 163.13663 -0.00019 0.00000 0.00000 0.00000 + C 3.50543 3.50618 -0.60460 -0.03370 0.03822 -0.02577 -195.90573 -472.48620 981.77393 -0.01088 0.00000 0.00000 0.00000 + C 7.15481 2.63918 10.72777 0.01457 0.01374 -0.01873 445.95384 -49.16293 -687.14485 0.00643 0.00000 0.00000 0.00000 + C 1.51888 2.65697 10.46394 -0.04130 -0.00286 0.01697 616.69887 823.92048 1348.46762 0.00110 0.00000 0.00000 0.00000 + C 7.85476 3.89047 10.63098 0.00294 -0.01690 0.00360 364.99089 -1033.98732 278.54323 -0.00516 0.00000 0.00000 0.00000 + C 0.74907 3.87035 10.57885 0.02484 0.00958 -0.01181 1117.30563 -39.05391 -517.22973 -0.00785 0.00000 0.00000 0.00000 +32 +time= 941.000 (fs) Energy= -186.55092 (Hartree) Temperature= 576.996 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.59554 -0.17262 -0.55041 0.00881 -0.02415 -0.01815 -859.81612 553.81825 439.01031 -0.00273 0.00000 0.00000 0.00000 + C -0.06176 -0.20188 -0.51234 -0.00676 -0.01198 -0.01236 -1550.68555 -78.61508 -1135.38705 -0.00539 0.00000 0.00000 0.00000 + C 6.33706 1.00836 -0.50338 -0.03277 0.03820 -0.00908 -71.45714 -490.84738 39.16765 0.00173 0.00000 0.00000 0.00000 + C 7.72852 1.01656 -0.48732 0.02363 -0.00524 0.00075 -1030.51733 576.46008 248.75568 0.01609 0.00000 0.00000 0.00000 + C 2.90629 0.16503 10.40129 -0.00147 0.03414 0.03622 507.30833 -651.03996 249.75051 -0.00258 0.00000 0.00000 0.00000 + C 5.75803 0.17646 10.75204 -0.03400 -0.00290 -0.02541 -1321.01049 901.90883 -128.13171 0.00472 0.00000 0.00000 0.00000 + C 3.62827 1.40739 10.56672 -0.00692 0.00471 -0.01371 222.70121 -766.22847 896.19785 -0.02225 0.00000 0.00000 0.00000 + C 5.04887 1.41539 10.72413 -0.01708 -0.01568 -0.00642 833.07970 692.25442 -218.62086 0.00616 0.00000 0.00000 0.00000 + C 5.61708 2.28471 -0.59490 -0.00281 -0.03353 -0.00495 385.13061 312.92329 -42.49575 -0.00430 0.00000 0.00000 0.00000 + C -0.08316 2.23306 -0.49625 0.02854 0.02129 -0.01043 437.74315 129.83604 -345.91045 -0.01134 0.00000 0.00000 0.00000 + C 6.31042 3.48145 -0.61804 0.00842 0.02918 0.01879 125.46467 -1164.84283 -1650.68869 0.00324 0.00000 0.00000 0.00000 + C 7.74079 3.47020 -0.55075 0.00196 0.00866 0.00625 33.85323 1298.81316 -1085.56829 -0.00353 0.00000 0.00000 0.00000 + C 2.91354 2.66520 10.46530 0.01373 -0.03280 0.01017 -348.70977 -252.06842 267.78492 0.01234 0.00000 0.00000 0.00000 + C 5.74709 2.63184 10.75035 -0.00895 0.01360 -0.01194 -269.90653 -33.61322 666.47031 0.00960 0.00000 0.00000 0.00000 + C 3.59156 3.87653 10.49793 0.04378 -0.00281 -0.00254 -519.06310 -162.89664 -855.19216 0.01665 0.00000 0.00000 0.00000 + C 5.03230 3.85704 10.61623 -0.00190 0.01265 0.01844 409.33590 353.53979 -132.24696 -0.02083 0.00000 0.00000 0.00000 + C 1.35313 -0.18345 -0.64353 -0.00738 0.01792 0.01453 809.30832 -169.00487 -227.62204 -0.00121 0.00000 0.00000 0.00000 + C 4.17741 -0.14107 -0.68347 0.02238 -0.03912 0.01896 274.58371 -370.06463 850.85087 0.00169 0.00000 0.00000 0.00000 + C 2.05422 1.07126 -0.64467 0.03508 -0.03130 -0.00239 -776.74984 440.74387 -38.52305 0.00242 0.00000 0.00000 0.00000 + C 3.50692 1.06698 -0.70049 -0.04166 0.01008 0.00238 319.46532 -84.19897 964.83121 0.00283 0.00000 0.00000 0.00000 + C 7.13635 0.19618 10.59636 0.03885 -0.00689 0.01748 -44.07429 -17.72566 -957.61413 0.01022 0.00000 0.00000 0.00000 + C 1.48817 0.18965 10.56793 -0.00421 -0.00667 -0.02179 107.33631 62.60129 333.24294 0.00715 0.00000 0.00000 0.00000 + C 7.86303 1.42705 10.55293 0.02233 -0.00628 0.02504 258.22824 -128.23382 -224.82994 -0.01341 0.00000 0.00000 0.00000 + C 0.80812 1.42809 10.58047 -0.02571 0.00135 -0.01557 643.63766 469.88798 410.72306 -0.01120 0.00000 0.00000 0.00000 + C 1.39511 2.27034 -0.56756 -0.05969 0.02173 -0.00129 -97.11586 -737.51181 475.18149 0.00218 0.00000 0.00000 0.00000 + C 4.18715 2.30141 -0.69279 0.02513 -0.01682 0.01743 -1219.63540 -154.69459 -241.29256 0.00643 0.00000 0.00000 0.00000 + C 2.05485 3.52997 -0.63529 0.02871 -0.02564 0.00664 527.54033 66.94208 185.49141 0.00001 0.00000 0.00000 0.00000 + C 3.50208 3.50304 -0.59585 -0.03153 0.04085 -0.02722 -335.23278 -314.48585 875.24584 -0.00813 0.00000 0.00000 0.00000 + C 7.15987 2.63925 10.72012 0.00765 0.00946 -0.01511 506.20046 7.61123 -764.58148 0.00968 0.00000 0.00000 0.00000 + C 1.52334 2.66509 10.47813 -0.04238 -0.01182 0.01300 445.91908 812.07792 1418.62636 0.00729 0.00000 0.00000 0.00000 + C 7.85853 3.87943 10.63392 0.00436 -0.00274 -0.00009 377.12398 -1103.87855 293.43276 -0.00705 0.00000 0.00000 0.00000 + C 0.76127 3.87036 10.57319 0.01190 0.01272 -0.00758 1220.01398 0.53252 -566.05804 -0.00648 0.00000 0.00000 0.00000 +32 +time= 942.000 (fs) Energy= -186.54677 (Hartree) Temperature= 559.377 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.58731 -0.16808 -0.54678 0.01929 -0.03600 -0.02000 -823.39972 453.93431 363.94634 -0.00400 0.00000 0.00000 0.00000 + C -0.07755 -0.20316 -0.52420 0.01325 -0.00154 -0.01049 -1578.62345 -128.17492 -1186.49296 -0.00562 0.00000 0.00000 0.00000 + C 6.33499 1.00503 -0.50337 -0.03761 0.04414 -0.00852 -206.93110 -332.94253 1.62506 0.00520 0.00000 0.00000 0.00000 + C 7.71919 1.02211 -0.48480 0.03308 -0.00743 -0.00186 -932.82475 554.79153 251.83087 0.01597 0.00000 0.00000 0.00000 + C 2.91130 0.15993 10.40528 -0.00670 0.03878 0.03539 501.24452 -509.91440 399.50673 0.00061 0.00000 0.00000 0.00000 + C 5.74342 0.18536 10.74971 -0.00907 -0.01048 -0.02677 -1461.59615 889.90561 -233.19731 0.00572 0.00000 0.00000 0.00000 + C 3.63022 1.39992 10.57512 -0.00670 0.01189 -0.01537 194.07505 -746.78351 839.50190 -0.02627 0.00000 0.00000 0.00000 + C 5.05649 1.42167 10.72167 -0.03147 -0.01831 -0.00532 762.46380 627.40806 -245.18063 0.01259 0.00000 0.00000 0.00000 + C 5.62081 2.28645 -0.59553 -0.01412 -0.04109 -0.00640 373.50730 174.28162 -62.98692 -0.00500 0.00000 0.00000 0.00000 + C -0.07760 2.23524 -0.50014 0.01914 0.02372 -0.00964 555.72751 217.84443 -389.03721 -0.01585 0.00000 0.00000 0.00000 + C 6.31202 3.47100 -0.63377 0.00626 0.04585 0.02228 160.27247 -1044.23249 -1572.99616 0.00212 0.00000 0.00000 0.00000 + C 7.74121 3.48355 -0.56134 -0.00021 -0.00986 0.00563 41.93487 1334.58481 -1059.71698 0.00064 0.00000 0.00000 0.00000 + C 2.91062 2.66132 10.46839 0.02070 -0.03263 0.01117 -291.94957 -387.71181 309.81648 0.01084 0.00000 0.00000 0.00000 + C 5.74402 2.63206 10.75652 0.00277 0.02171 -0.01490 -306.90869 22.60467 617.07783 0.00630 0.00000 0.00000 0.00000 + C 3.58818 3.87479 10.48927 0.05108 -0.00838 0.00044 -338.06524 -174.54912 -865.69130 0.01730 0.00000 0.00000 0.00000 + C 5.03632 3.86110 10.61567 -0.01158 0.01004 0.01741 401.46515 405.81875 -56.02524 -0.02203 0.00000 0.00000 0.00000 + C 1.36092 -0.18439 -0.64520 -0.02322 0.01755 0.01459 778.78363 -94.95119 -167.54645 -0.00696 0.00000 0.00000 0.00000 + C 4.18108 -0.14639 -0.67418 0.01275 -0.03208 0.01809 367.11436 -531.81434 929.22924 0.00175 0.00000 0.00000 0.00000 + C 2.04790 1.07437 -0.64515 0.04422 -0.04089 -0.00092 -631.71297 311.29734 -48.39909 0.00635 0.00000 0.00000 0.00000 + C 3.50839 1.06655 -0.69075 -0.04634 0.00591 0.00076 147.23178 -42.55093 974.66744 0.00125 0.00000 0.00000 0.00000 + C 7.13752 0.19572 10.58750 0.03231 -0.01085 0.02098 116.55182 -46.22125 -885.36748 0.00263 0.00000 0.00000 0.00000 + C 1.48907 0.19000 10.57036 0.00031 -0.00302 -0.02264 89.91366 35.01478 243.14862 0.00540 0.00000 0.00000 0.00000 + C 7.86654 1.42551 10.55172 0.02277 -0.00719 0.02373 350.53046 -154.19908 -121.29071 -0.01100 0.00000 0.00000 0.00000 + C 0.81350 1.43284 10.58394 -0.02879 -0.00211 -0.01443 537.33035 475.44982 346.35911 -0.01442 0.00000 0.00000 0.00000 + C 1.39167 2.26387 -0.56286 -0.05788 0.03361 -0.00311 -343.93011 -647.67703 469.83571 0.00384 0.00000 0.00000 0.00000 + C 4.17600 2.29917 -0.69448 0.03852 -0.01468 0.02003 -1115.74069 -224.27290 -169.21858 0.00496 0.00000 0.00000 0.00000 + C 2.06131 3.52958 -0.63316 0.01921 -0.02711 0.00762 646.24229 -39.10336 212.94672 0.00028 0.00000 0.00000 0.00000 + C 3.49742 3.50158 -0.58822 -0.02618 0.03991 -0.02814 -465.58273 -145.59938 762.69904 -0.00496 0.00000 0.00000 0.00000 + C 7.16525 2.63972 10.71185 0.00011 0.00420 -0.01125 537.84468 46.69595 -827.07507 0.01253 0.00000 0.00000 0.00000 + C 1.52605 2.67272 10.49285 -0.04062 -0.02065 0.00892 270.68323 763.20215 1472.37982 0.01309 0.00000 0.00000 0.00000 + C 7.86248 3.86828 10.63685 0.00649 0.01163 -0.00390 395.14214 -1115.23243 293.04133 -0.00833 0.00000 0.00000 0.00000 + C 0.77396 3.87089 10.56721 -0.00171 0.01532 -0.00337 1269.20608 53.09687 -597.39014 -0.00496 0.00000 0.00000 0.00000 +32 +time= 943.000 (fs) Energy= -186.54068 (Hartree) Temperature= 524.462 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.57987 -0.16502 -0.54396 0.02930 -0.04491 -0.02143 -743.65684 305.08812 281.24649 -0.00466 0.00000 0.00000 0.00000 + C -0.09278 -0.20451 -0.53650 0.03150 0.01039 -0.00797 -1523.85829 -134.53656 -1229.85220 -0.00493 0.00000 0.00000 0.00000 + C 6.33137 1.00353 -0.50370 -0.03944 0.04741 -0.00791 -362.42289 -150.43461 -33.60242 0.00805 0.00000 0.00000 0.00000 + C 7.71123 1.02735 -0.48236 0.03995 -0.00871 -0.00461 -796.05401 524.07501 244.15303 0.01432 0.00000 0.00000 0.00000 + C 2.91604 0.15644 10.41074 -0.01109 0.04063 0.03402 473.54741 -349.55326 545.81458 0.00341 0.00000 0.00000 0.00000 + C 5.72843 0.19383 10.74627 0.01582 -0.01783 -0.02760 -1499.11426 846.57020 -343.88585 0.00643 0.00000 0.00000 0.00000 + C 3.63188 1.39295 10.58288 -0.00643 0.01853 -0.01657 166.37306 -697.62094 775.94998 -0.02869 0.00000 0.00000 0.00000 + C 5.06282 1.42718 10.71900 -0.04411 -0.01925 -0.00436 632.35382 551.69723 -267.17970 0.01850 0.00000 0.00000 0.00000 + C 5.62396 2.28650 -0.59643 -0.02366 -0.04530 -0.00749 315.12638 4.40458 -89.45839 -0.00518 0.00000 0.00000 0.00000 + C -0.07125 2.23840 -0.50442 0.00839 0.02460 -0.00867 634.85093 315.94442 -428.89333 -0.01929 0.00000 0.00000 0.00000 + C 6.31388 3.46246 -0.64858 0.00420 0.05844 0.02546 186.15062 -854.65193 -1480.86310 0.00020 0.00000 0.00000 0.00000 + C 7.74162 3.49649 -0.57171 -0.00345 -0.02810 0.00488 41.07014 1293.81637 -1036.42750 0.00502 0.00000 0.00000 0.00000 + C 2.90855 2.65610 10.47195 0.02573 -0.03022 0.01195 -206.38942 -522.62534 355.99397 0.00870 0.00000 0.00000 0.00000 + C 5.74106 2.63319 10.76207 0.01381 0.02821 -0.01769 -295.46742 112.35981 555.47944 0.00243 0.00000 0.00000 0.00000 + C 3.58691 3.87270 10.48063 0.05492 -0.01313 0.00349 -126.89814 -209.20313 -863.85342 0.01704 0.00000 0.00000 0.00000 + C 5.03985 3.86557 10.61583 -0.01999 0.00691 0.01593 353.55938 447.34760 15.96071 -0.02177 0.00000 0.00000 0.00000 + C 1.36775 -0.18462 -0.64627 -0.03516 0.01531 0.01415 682.78033 -22.39436 -107.22392 -0.01226 0.00000 0.00000 0.00000 + C 4.18528 -0.15304 -0.66414 0.00145 -0.02319 0.01668 419.80895 -664.45594 1004.02017 0.00191 0.00000 0.00000 0.00000 + C 2.04341 1.07579 -0.64567 0.04906 -0.04669 0.00087 -448.90693 142.25409 -52.21161 0.00970 0.00000 0.00000 0.00000 + C 3.50795 1.06637 -0.68097 -0.04749 0.00057 -0.00075 -44.38934 -18.12252 977.79539 -0.00019 0.00000 0.00000 0.00000 + C 7.14002 0.19481 10.57952 0.02491 -0.01376 0.02424 250.14132 -91.08550 -798.62409 -0.00507 0.00000 0.00000 0.00000 + C 1.48998 0.19023 10.57186 0.00483 0.00124 -0.02304 91.19392 22.53860 149.53008 0.00354 0.00000 0.00000 0.00000 + C -0.64902 1.42367 10.55149 0.02183 -0.00774 0.02213 444.65709 -183.91574 -23.19370 -0.00835 0.00000 0.00000 0.00000 + C 0.81768 1.43751 10.58680 -0.03083 -0.00587 -0.01305 418.30613 466.74349 286.68926 -0.01671 0.00000 0.00000 0.00000 + C 1.38584 2.25878 -0.55829 -0.05173 0.04187 -0.00509 -583.23956 -508.70476 456.98036 0.00508 0.00000 0.00000 0.00000 + C 4.16643 2.29632 -0.69534 0.04810 -0.01112 0.02222 -956.48575 -284.96117 -86.40792 0.00310 0.00000 0.00000 0.00000 + C 2.06857 3.52807 -0.63072 0.00688 -0.02608 0.00829 725.67610 -151.19209 244.43170 0.00064 0.00000 0.00000 0.00000 + C 3.49168 3.50177 -0.58176 -0.01781 0.03560 -0.02856 -573.83427 19.41032 646.33692 -0.00152 0.00000 0.00000 0.00000 + C 7.17063 2.64036 10.70312 -0.00721 -0.00153 -0.00731 538.30665 64.08573 -873.58106 0.01485 0.00000 0.00000 0.00000 + C 1.52707 2.67950 10.50794 -0.03604 -0.02891 0.00481 102.71575 677.82878 1509.26923 0.01804 0.00000 0.00000 0.00000 + C 7.86670 3.85761 10.63962 0.00892 0.02545 -0.00764 421.98511 -1067.13747 276.92576 -0.00904 0.00000 0.00000 0.00000 + C 0.78658 3.87205 10.56110 -0.01515 0.01725 0.00068 1262.11404 116.43097 -611.31884 -0.00329 0.00000 0.00000 0.00000 +32 +time= 944.000 (fs) Energy= -186.53425 (Hartree) Temperature= 481.913 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.57365 -0.16383 -0.54204 0.03832 -0.05062 -0.02244 -622.51780 119.40532 192.63768 -0.00480 0.00000 0.00000 0.00000 + C -0.10672 -0.20542 -0.54913 0.04737 0.02270 -0.00500 -1393.61471 -91.57056 -1262.80373 -0.00352 0.00000 0.00000 0.00000 + C 6.32611 1.00398 -0.50436 -0.03788 0.04763 -0.00724 -525.49276 45.58205 -66.32275 0.01023 0.00000 0.00000 0.00000 + C 7.70492 1.03223 -0.48011 0.04374 -0.00918 -0.00748 -630.86544 488.05474 225.06923 0.01129 0.00000 0.00000 0.00000 + C 2.92031 0.15462 10.41761 -0.01421 0.03925 0.03208 427.67856 -181.56733 686.45059 0.00560 0.00000 0.00000 0.00000 + C 5.71409 0.20156 10.74169 0.03877 -0.02441 -0.02780 -1433.68628 772.85728 -457.99197 0.00684 0.00000 0.00000 0.00000 + C 3.63328 1.38674 10.58995 -0.00627 0.02435 -0.01729 139.77253 -620.99869 707.41759 -0.02929 0.00000 0.00000 0.00000 + C 5.06732 1.43190 10.71615 -0.05369 -0.01836 -0.00350 449.96624 472.08577 -285.20944 0.02339 0.00000 0.00000 0.00000 + C 5.62614 2.28467 -0.59763 -0.03094 -0.04539 -0.00831 217.29157 -182.89590 -120.43979 -0.00486 0.00000 0.00000 0.00000 + C -0.06455 2.24257 -0.50907 -0.00337 0.02399 -0.00759 669.54999 417.64249 -464.76460 -0.02129 0.00000 0.00000 0.00000 + C 6.31592 3.45633 -0.66234 0.00166 0.06601 0.02823 203.52429 -613.05603 -1375.58658 -0.00247 0.00000 0.00000 0.00000 + C 7.74189 3.50826 -0.58187 -0.00731 -0.04468 0.00408 26.82575 1177.62816 -1016.26216 0.00931 0.00000 0.00000 0.00000 + C 2.90755 2.64962 10.47601 0.02853 -0.02584 0.01249 -99.98907 -647.57776 405.40990 0.00621 0.00000 0.00000 0.00000 + C 5.73868 2.63548 10.76690 0.02298 0.03228 -0.02022 -238.37751 228.97556 482.34449 -0.00178 0.00000 0.00000 0.00000 + C 3.58791 3.87006 10.47214 0.05507 -0.01630 0.00656 100.16444 -263.50156 -849.44279 0.01577 0.00000 0.00000 0.00000 + C 5.04256 3.87033 10.61665 -0.02651 0.00341 0.01409 270.91948 475.91212 81.80844 -0.02007 0.00000 0.00000 0.00000 + C 1.37312 -0.18421 -0.64676 -0.04315 0.01143 0.01328 537.42507 40.89667 -48.72467 -0.01677 0.00000 0.00000 0.00000 + C 4.18954 -0.16064 -0.65341 -0.01046 -0.01332 0.01485 425.79621 -760.35046 1072.98979 0.00221 0.00000 0.00000 0.00000 + C 2.04095 1.07528 -0.64616 0.04920 -0.04787 0.00297 -246.08434 -50.81459 -48.62001 0.01217 0.00000 0.00000 0.00000 + C 3.50554 1.06621 -0.67122 -0.04528 -0.00512 -0.00199 -240.75456 -15.76597 974.69830 -0.00132 0.00000 0.00000 0.00000 + C 7.14355 0.19333 10.57253 0.01767 -0.01547 0.02706 353.11548 -148.00100 -698.41592 -0.01236 0.00000 0.00000 0.00000 + C 1.49109 0.19051 10.57240 0.00903 0.00575 -0.02298 111.17537 27.65794 54.24882 0.00178 0.00000 0.00000 0.00000 + C -0.64367 1.42151 10.55217 0.01935 -0.00789 0.02031 534.91181 -215.91981 68.29482 -0.00562 0.00000 0.00000 0.00000 + C 0.82059 1.44194 10.58913 -0.03174 -0.00974 -0.01152 290.82364 442.47479 232.72564 -0.01795 0.00000 0.00000 0.00000 + C 1.37787 2.25543 -0.55393 -0.04097 0.04562 -0.00724 -797.12044 -335.58831 435.93641 0.00576 0.00000 0.00000 0.00000 + C 4.15886 2.29301 -0.69529 0.05376 -0.00669 0.02392 -757.62972 -330.96250 5.45031 0.00086 0.00000 0.00000 0.00000 + C 2.07611 3.52548 -0.62793 -0.00770 -0.02287 0.00860 754.12295 -259.03293 278.70099 0.00113 0.00000 0.00000 0.00000 + C 3.48521 3.50344 -0.57648 -0.00696 0.02836 -0.02849 -647.47098 166.58348 528.24736 0.00207 0.00000 0.00000 0.00000 + C 7.17572 2.64094 10.69408 -0.01357 -0.00713 -0.00341 508.50515 57.75056 -903.81818 0.01651 0.00000 0.00000 0.00000 + C 1.52661 2.68508 10.52323 -0.02912 -0.03597 0.00070 -46.30100 558.28069 1529.15968 0.02175 0.00000 0.00000 0.00000 + C -0.64871 3.84799 10.64207 0.01103 0.03788 -0.01118 458.86614 -961.90546 245.32479 -0.00925 0.00000 0.00000 0.00000 + C 0.79857 3.87393 10.55502 -0.02747 0.01817 0.00443 1199.46996 187.72123 -608.51222 -0.00154 0.00000 0.00000 0.00000 +32 +time= 945.000 (fs) Energy= -186.52901 (Hartree) Temperature= 442.383 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.56901 -0.16473 -0.54104 0.04570 -0.05303 -0.02303 -464.04934 -89.89774 99.85707 -0.00461 0.00000 0.00000 0.00000 + C -0.11870 -0.20540 -0.56196 0.06013 0.03382 -0.00180 -1197.73530 2.28626 -1283.47747 -0.00174 0.00000 0.00000 0.00000 + C 6.31929 1.00641 -0.50533 -0.03286 0.04460 -0.00653 -682.10869 242.49815 -96.23539 0.01183 0.00000 0.00000 0.00000 + C 7.70042 1.03673 -0.47816 0.04424 -0.00885 -0.01039 -450.00645 450.11907 194.13426 0.00722 0.00000 0.00000 0.00000 + C 2.92400 0.15443 10.42580 -0.01588 0.03467 0.02958 368.93593 -19.28832 819.07495 0.00699 0.00000 0.00000 0.00000 + C 5.70136 0.20828 10.73596 0.05824 -0.02959 -0.02740 -1273.37963 671.94881 -572.94004 0.00694 0.00000 0.00000 0.00000 + C 3.63442 1.38153 10.59631 -0.00616 0.02902 -0.01752 113.88347 -520.32567 635.93175 -0.02796 0.00000 0.00000 0.00000 + C 5.06960 1.43586 10.71315 -0.05920 -0.01581 -0.00270 227.99772 396.19828 -299.66693 0.02689 0.00000 0.00000 0.00000 + C 5.62703 2.28096 -0.59918 -0.03577 -0.04089 -0.00892 89.39407 -370.54088 -154.80253 -0.00409 0.00000 0.00000 0.00000 + C -0.05800 2.24774 -0.51403 -0.01583 0.02208 -0.00641 655.62752 516.82129 -496.12264 -0.02161 0.00000 0.00000 0.00000 + C 6.31802 3.45292 -0.67493 -0.00161 0.06833 0.03057 210.38797 -340.11607 -1258.85144 -0.00569 0.00000 0.00000 0.00000 + C 7.74186 3.51819 -0.59186 -0.01104 -0.05808 0.00328 -3.36530 992.90417 -999.37686 0.01318 0.00000 0.00000 0.00000 + C 2.90773 2.64208 10.48058 0.02895 -0.01974 0.01277 17.96767 -754.41048 457.03410 0.00366 0.00000 0.00000 0.00000 + C 5.73724 2.63910 10.77088 0.02953 0.03323 -0.02252 -143.35599 362.42775 398.75736 -0.00609 0.00000 0.00000 0.00000 + C 3.59119 3.86675 10.46391 0.05154 -0.01738 0.00973 327.85178 -330.88379 -822.31128 0.01351 0.00000 0.00000 0.00000 + C 5.04418 3.87523 10.61805 -0.03059 -0.00023 0.01201 161.31491 490.01605 140.07504 -0.01698 0.00000 0.00000 0.00000 + C 1.37671 -0.18333 -0.64670 -0.04755 0.00647 0.01208 359.02330 88.14783 6.19636 -0.02024 0.00000 0.00000 0.00000 + C 4.19336 -0.16879 -0.64206 -0.02167 -0.00324 0.01270 382.55202 -815.41173 1134.38005 0.00263 0.00000 0.00000 0.00000 + C 2.04052 1.07280 -0.64652 0.04471 -0.04436 0.00533 -42.64831 -248.74400 -36.33425 0.01365 0.00000 0.00000 0.00000 + C 3.50126 1.06585 -0.66156 -0.03996 -0.01047 -0.00302 -427.94792 -36.94892 966.46014 -0.00205 0.00000 0.00000 0.00000 + C 7.14781 0.19121 10.56667 0.01126 -0.01596 0.02920 426.20908 -211.96906 -586.54261 -0.01878 0.00000 0.00000 0.00000 + C 1.49257 0.19102 10.57199 0.01260 0.01011 -0.02241 148.52217 51.43016 -40.75314 0.00030 0.00000 0.00000 0.00000 + C -0.63752 1.41903 10.55370 0.01525 -0.00764 0.01831 614.94511 -248.53051 152.26850 -0.00297 0.00000 0.00000 0.00000 + C 0.82218 1.44596 10.59098 -0.03134 -0.01351 -0.00985 159.59883 402.22020 185.08176 -0.01806 0.00000 0.00000 0.00000 + C 1.36820 2.25396 -0.54987 -0.02594 0.04478 -0.00954 -966.50307 -146.98869 406.01443 0.00588 0.00000 0.00000 0.00000 + C 4.15350 2.28943 -0.69424 0.05570 -0.00210 0.02519 -535.34681 -358.61337 104.33902 -0.00171 0.00000 0.00000 0.00000 + C 2.08333 3.52194 -0.62479 -0.02362 -0.01798 0.00852 722.29239 -353.57930 314.27283 0.00169 0.00000 0.00000 0.00000 + C 3.47845 3.50628 -0.57237 0.00537 0.01897 -0.02795 -676.21382 283.84980 410.46982 0.00566 0.00000 0.00000 0.00000 + C 7.18024 2.64122 10.68490 -0.01835 -0.01189 0.00031 452.42910 28.27677 -917.91787 0.01737 0.00000 0.00000 0.00000 + C 1.52494 2.68918 10.53855 -0.02056 -0.04124 -0.00332 -166.66574 409.54911 1532.05073 0.02394 0.00000 0.00000 0.00000 + C -0.64367 3.83993 10.64406 0.01235 0.04809 -0.01439 504.48009 -805.28546 199.11185 -0.00897 0.00000 0.00000 0.00000 + C 0.80943 3.87656 10.54911 -0.03781 0.01786 0.00778 1085.91324 262.84031 -590.17757 0.00022 0.00000 0.00000 0.00000 +32 +time= 946.000 (fs) Energy= -186.52601 (Hartree) Temperature= 414.655 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.56626 -0.16782 -0.54099 0.05060 -0.05215 -0.02320 -275.08076 -309.16976 4.67398 -0.00433 0.00000 0.00000 0.00000 + C -0.12819 -0.20398 -0.57487 0.06918 0.04202 0.00140 -949.11059 142.12690 -1290.87574 0.00002 0.00000 0.00000 0.00000 + C 6.31111 1.01068 -0.50656 -0.02472 0.03820 -0.00585 -817.94706 426.89982 -123.19407 0.01294 0.00000 0.00000 0.00000 + C 7.69775 1.04086 -0.47665 0.04167 -0.00787 -0.01325 -267.05950 413.52059 151.22011 0.00257 0.00000 0.00000 0.00000 + C 2.92703 0.15567 10.43521 -0.01601 0.02732 0.02652 303.30266 124.06300 941.40184 0.00749 0.00000 0.00000 0.00000 + C 5.69103 0.21377 10.72910 0.07326 -0.03273 -0.02640 -1032.55917 549.60425 -686.16636 0.00666 0.00000 0.00000 0.00000 + C 3.63530 1.37753 10.60194 -0.00616 0.03231 -0.01730 88.45501 -400.35384 563.51980 -0.02472 0.00000 0.00000 0.00000 + C 5.06943 1.43917 10.71005 -0.05996 -0.01210 -0.00189 -16.75098 330.81665 -310.76745 0.02878 0.00000 0.00000 0.00000 + C 5.62644 2.27557 -0.60110 -0.03832 -0.03195 -0.00942 -58.48390 -539.59367 -191.64886 -0.00286 0.00000 0.00000 0.00000 + C -0.05210 2.25382 -0.51926 -0.02851 0.01903 -0.00522 590.19873 608.09158 -522.59392 -0.02023 0.00000 0.00000 0.00000 + C 6.32006 3.45235 -0.68625 -0.00566 0.06563 0.03246 203.74128 -57.59712 -1132.41750 -0.00912 0.00000 0.00000 0.00000 + C 7.74137 3.52572 -0.60172 -0.01375 -0.06675 0.00262 -49.00187 752.78144 -985.75477 0.01627 0.00000 0.00000 0.00000 + C 2.90911 2.63372 10.48568 0.02713 -0.01226 0.01279 137.66742 -836.03923 509.86147 0.00131 0.00000 0.00000 0.00000 + C 5.73703 2.64410 10.77394 0.03305 0.03090 -0.02456 -21.23815 499.79956 305.68119 -0.01028 0.00000 0.00000 0.00000 + C 3.59660 3.86273 10.45609 0.04457 -0.01625 0.01298 540.96952 -402.76327 -782.03108 0.01037 0.00000 0.00000 0.00000 + C 5.04452 3.88012 10.61994 -0.03184 -0.00377 0.00979 34.84053 489.06585 189.78612 -0.01262 0.00000 0.00000 0.00000 + C 1.37834 -0.18218 -0.64614 -0.04891 0.00100 0.01068 162.45745 114.87553 56.20614 -0.02255 0.00000 0.00000 0.00000 + C 4.19629 -0.17708 -0.63020 -0.03085 0.00635 0.01040 292.98766 -828.79308 1186.91728 0.00306 0.00000 0.00000 0.00000 + C 2.04194 1.06847 -0.64667 0.03612 -0.03697 0.00782 142.23467 -432.14571 -14.23586 0.01427 0.00000 0.00000 0.00000 + C 3.49533 1.06504 -0.65202 -0.03184 -0.01479 -0.00378 -593.12284 -80.24286 954.00447 -0.00236 0.00000 0.00000 0.00000 + C 7.15254 0.18843 10.56201 0.00592 -0.01528 0.03065 472.79221 -277.96383 -465.76702 -0.02401 0.00000 0.00000 0.00000 + C 1.49458 0.19195 10.57066 0.01522 0.01388 -0.02134 200.64270 93.22234 -133.34247 -0.00082 0.00000 0.00000 0.00000 + C -0.63074 1.41623 10.55598 0.00956 -0.00703 0.01615 678.01768 -280.14318 228.00508 -0.00048 0.00000 0.00000 0.00000 + C 0.82248 1.44942 10.59242 -0.02955 -0.01696 -0.00812 30.04602 346.35719 144.38165 -0.01702 0.00000 0.00000 0.00000 + C 1.35746 2.25434 -0.54620 -0.00765 0.04007 -0.01184 -1073.75077 38.14830 366.62103 0.00549 0.00000 0.00000 0.00000 + C 4.15045 2.28575 -0.69216 0.05423 0.00195 0.02593 -305.03715 -367.30579 208.51859 -0.00450 0.00000 0.00000 0.00000 + C 2.08958 3.51766 -0.62129 -0.03949 -0.01209 0.00811 624.64875 -427.91141 349.54689 0.00223 0.00000 0.00000 0.00000 + C 3.47191 3.50990 -0.56942 0.01785 0.00833 -0.02694 -653.97041 362.28787 294.96220 0.00910 0.00000 0.00000 0.00000 + C 7.18401 2.64101 10.67573 -0.02104 -0.01511 0.00382 376.57696 -20.87274 -916.60492 0.01732 0.00000 0.00000 0.00000 + C 1.52243 2.69157 10.55374 -0.01131 -0.04412 -0.00715 -251.63567 239.03575 1518.38319 0.02446 0.00000 0.00000 0.00000 + C -0.63811 3.83387 10.64546 0.01243 0.05521 -0.01716 555.56363 -606.46414 139.68081 -0.00824 0.00000 0.00000 0.00000 + C 0.81873 3.87992 10.54354 -0.04549 0.01601 0.01071 929.60595 336.66303 -557.97182 0.00182 0.00000 0.00000 0.00000 +32 +time= 947.000 (fs) Energy= -186.52570 (Hartree) Temperature= 403.734 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.56560 -0.17307 -0.54190 0.05234 -0.04805 -0.02292 -65.84614 -524.78959 -91.16420 -0.00414 0.00000 0.00000 0.00000 + C -0.13482 -0.20082 -0.58772 0.07398 0.04575 0.00450 -663.06349 315.86483 -1285.02730 0.00138 0.00000 0.00000 0.00000 + C 6.30191 1.01653 -0.50803 -0.01408 0.02850 -0.00515 -920.10465 584.82765 -147.29807 0.01361 0.00000 0.00000 0.00000 + C 7.69680 1.04467 -0.47569 0.03658 -0.00620 -0.01600 -94.73030 380.98612 96.50786 -0.00218 0.00000 0.00000 0.00000 + C 2.92941 0.15804 10.44572 -0.01476 0.01797 0.02295 237.15483 237.01654 1051.14378 0.00705 0.00000 0.00000 0.00000 + C 5.68374 0.21791 10.72115 0.08320 -0.03345 -0.02490 -729.64476 414.26038 -795.24625 0.00583 0.00000 0.00000 0.00000 + C 3.63593 1.37486 10.60687 -0.00624 0.03389 -0.01665 63.01840 -266.78071 492.05191 -0.01970 0.00000 0.00000 0.00000 + C 5.06678 1.44198 10.70686 -0.05564 -0.00806 -0.00108 -264.62386 280.79191 -318.48739 0.02897 0.00000 0.00000 0.00000 + C 5.62428 2.26885 -0.60340 -0.03892 -0.01937 -0.00981 -216.86262 -671.69599 -230.53042 -0.00119 0.00000 0.00000 0.00000 + C -0.04737 2.26069 -0.52470 -0.04053 0.01502 -0.00409 472.36413 686.75093 -544.11313 -0.01730 0.00000 0.00000 0.00000 + C 6.32187 3.45449 -0.69623 -0.01012 0.05861 0.03389 180.38429 213.74842 -998.14686 -0.01232 0.00000 0.00000 0.00000 + C 7.74031 3.53049 -0.61147 -0.01473 -0.06937 0.00211 -105.81841 476.81201 -974.86359 0.01829 0.00000 0.00000 0.00000 + C 2.91161 2.62485 10.49130 0.02339 -0.00371 0.01258 249.86656 -886.73184 562.82993 -0.00063 0.00000 0.00000 0.00000 + C 5.73819 2.65037 10.77598 0.03346 0.02546 -0.02633 115.44844 627.53643 204.19752 -0.01410 0.00000 0.00000 0.00000 + C 3.60385 3.85803 10.44881 0.03466 -0.01314 0.01635 725.27872 -469.95365 -728.27842 0.00657 0.00000 0.00000 0.00000 + C 5.04356 3.88486 10.62225 -0.03002 -0.00697 0.00751 -96.78622 473.46652 230.34961 -0.00719 0.00000 0.00000 0.00000 + C 1.37794 -0.18099 -0.64513 -0.04782 -0.00434 0.00917 -39.72863 119.01396 100.45190 -0.02362 0.00000 0.00000 0.00000 + C 4.19795 -0.18511 -0.61790 -0.03688 0.01494 0.00801 165.45792 -802.53668 1229.98749 0.00340 0.00000 0.00000 0.00000 + C 2.04486 1.06262 -0.64648 0.02437 -0.02691 0.01028 291.60114 -584.99265 18.18085 0.01427 0.00000 0.00000 0.00000 + C 3.48808 1.06363 -0.64263 -0.02136 -0.01770 -0.00421 -724.74219 -141.40780 938.47010 -0.00231 0.00000 0.00000 0.00000 + C 7.15752 0.18502 10.55862 0.00171 -0.01351 0.03131 497.28639 -341.12970 -338.95620 -0.02779 0.00000 0.00000 0.00000 + C 1.49722 0.19346 10.56845 0.01666 0.01663 -0.01986 263.62129 150.60244 -221.49252 -0.00151 0.00000 0.00000 0.00000 + C -0.62356 1.41314 10.55892 0.00241 -0.00607 0.01391 717.58537 -309.20335 294.85382 0.00179 0.00000 0.00000 0.00000 + C 0.82156 1.45218 10.59353 -0.02631 -0.01989 -0.00639 -92.09830 276.22832 110.86847 -0.01489 0.00000 0.00000 0.00000 + C 1.34641 2.25637 -0.54303 0.01222 0.03265 -0.01398 -1105.36128 203.79913 317.74158 0.00467 0.00000 0.00000 0.00000 + C 4.14964 2.28216 -0.68900 0.04972 0.00498 0.02607 -80.79390 -359.24593 315.79585 -0.00736 0.00000 0.00000 0.00000 + C 2.09419 3.51288 -0.61746 -0.05367 -0.00582 0.00741 461.42526 -477.90788 383.16083 0.00261 0.00000 0.00000 0.00000 + C 3.46611 3.51387 -0.56759 0.02887 -0.00271 -0.02550 -580.12036 396.72259 183.63842 0.01218 0.00000 0.00000 0.00000 + C 7.18690 2.64018 10.66672 -0.02149 -0.01634 0.00705 289.62077 -83.34142 -900.72361 0.01629 0.00000 0.00000 0.00000 + C 1.51944 2.69213 10.56863 -0.00231 -0.04419 -0.01078 -298.34859 56.59798 1488.88136 0.02329 0.00000 0.00000 0.00000 + C -0.63204 3.83009 10.64615 0.01091 0.05877 -0.01944 606.98204 -378.18168 68.81781 -0.00709 0.00000 0.00000 0.00000 + C 0.82614 3.88395 10.53840 -0.04993 0.01258 0.01322 741.57814 402.87270 -513.60112 0.00311 0.00000 0.00000 0.00000 +32 +time= 948.000 (fs) Energy= -186.52778 (Hartree) Temperature= 410.047 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.56710 -0.18030 -0.54376 0.05034 -0.04077 -0.02214 150.58311 -723.43203 -185.81466 -0.00414 0.00000 0.00000 0.00000 + C -0.13839 -0.19577 -0.60038 0.07443 0.04419 0.00743 -357.13424 505.02612 -1266.30659 0.00205 0.00000 0.00000 0.00000 + C 6.29213 1.02355 -0.50972 -0.00176 0.01590 -0.00452 -978.28953 702.65483 -168.48679 0.01384 0.00000 0.00000 0.00000 + C 7.69737 1.04823 -0.47538 0.02974 -0.00399 -0.01854 56.56402 355.34020 30.46820 -0.00659 0.00000 0.00000 0.00000 + C 2.93117 0.16115 10.45718 -0.01239 0.00767 0.01890 176.16928 311.30228 1146.14947 0.00569 0.00000 0.00000 0.00000 + C 5.67988 0.22067 10.71217 0.08790 -0.03160 -0.02299 -385.61675 275.94624 -898.11116 0.00432 0.00000 0.00000 0.00000 + C 3.63630 1.37359 10.61110 -0.00640 0.03359 -0.01564 37.26592 -126.65853 423.31269 -0.01314 0.00000 0.00000 0.00000 + C 5.06184 1.44446 10.70363 -0.04644 -0.00448 -0.00029 -494.61062 247.48509 -322.83533 0.02754 0.00000 0.00000 0.00000 + C 5.62050 2.26133 -0.60611 -0.03789 -0.00424 -0.01005 -377.74769 -751.78712 -270.98019 0.00091 0.00000 0.00000 0.00000 + C -0.04432 2.26818 -0.53031 -0.05082 0.01026 -0.00302 304.84304 748.86093 -560.92768 -0.01322 0.00000 0.00000 0.00000 + C 6.32325 3.45905 -0.70481 -0.01441 0.04817 0.03475 138.58891 456.07495 -857.94248 -0.01482 0.00000 0.00000 0.00000 + C 7.73864 3.53239 -0.62113 -0.01367 -0.06550 0.00177 -166.67524 190.01788 -966.05415 0.01909 0.00000 0.00000 0.00000 + C 2.91507 2.61583 10.49745 0.01808 0.00556 0.01211 346.62183 -902.07175 614.93932 -0.00206 0.00000 0.00000 0.00000 + C 5.74072 2.65770 10.77694 0.03095 0.01751 -0.02772 253.82211 732.80073 95.41595 -0.01733 0.00000 0.00000 0.00000 + C 3.61254 3.85278 10.44221 0.02240 -0.00854 0.01975 868.60534 -524.26428 -660.58676 0.00241 0.00000 0.00000 0.00000 + C 5.04135 3.88930 10.62486 -0.02505 -0.00958 0.00528 -220.86330 444.67292 261.51666 -0.00093 0.00000 0.00000 0.00000 + C 1.37557 -0.17998 -0.64375 -0.04480 -0.00906 0.00761 -237.40766 101.06781 138.46490 -0.02345 0.00000 0.00000 0.00000 + C 4.19808 -0.19252 -0.60526 -0.03906 0.02217 0.00556 13.00365 -740.74304 1263.21903 0.00350 0.00000 0.00000 0.00000 + C 2.04878 1.05566 -0.64588 0.01063 -0.01561 0.01252 392.38825 -696.22857 60.77412 0.01393 0.00000 0.00000 0.00000 + C 3.47995 1.06148 -0.63342 -0.00912 -0.01906 -0.00436 -812.99937 -214.58492 921.14908 -0.00200 0.00000 0.00000 0.00000 + C 7.16256 0.18105 10.55653 -0.00148 -0.01072 0.03124 504.41726 -396.97961 -209.39914 -0.02996 0.00000 0.00000 0.00000 + C 1.50054 0.19565 10.56541 0.01672 0.01796 -0.01795 332.52751 219.37212 -303.50670 -0.00178 0.00000 0.00000 0.00000 + C -0.61629 1.40979 10.56245 -0.00589 -0.00480 0.01161 727.59713 -334.27961 352.44255 0.00379 0.00000 0.00000 0.00000 + C 0.81956 1.45412 10.59438 -0.02159 -0.02213 -0.00469 -200.82535 193.98219 84.55559 -0.01178 0.00000 0.00000 0.00000 + C 1.33586 2.25976 -0.54043 0.03140 0.02377 -0.01584 -1054.79156 338.80719 260.03300 0.00353 0.00000 0.00000 0.00000 + C 4.15089 2.27877 -0.68476 0.04253 0.00672 0.02562 124.83212 -338.66595 423.68674 -0.01005 0.00000 0.00000 0.00000 + C 2.09659 3.50786 -0.61332 -0.06442 0.00030 0.00649 239.55501 -501.97006 413.88392 0.00270 0.00000 0.00000 0.00000 + C 3.46150 3.51772 -0.56680 0.03690 -0.01332 -0.02364 -460.70051 385.53901 78.32294 0.01470 0.00000 0.00000 0.00000 + C 7.18891 2.63867 10.65801 -0.01962 -0.01539 0.00994 200.81749 -150.89418 -871.49469 0.01427 0.00000 0.00000 0.00000 + C 1.51636 2.69087 10.58307 0.00563 -0.04132 -0.01422 -307.86663 -126.11140 1444.39952 0.02057 0.00000 0.00000 0.00000 + C -0.62552 3.82874 10.64603 0.00780 0.05854 -0.02115 652.13068 -135.17687 -11.45916 -0.00556 0.00000 0.00000 0.00000 + C 0.83150 3.88850 10.53381 -0.05095 0.00776 0.01538 535.19580 454.89745 -458.82821 0.00394 0.00000 0.00000 0.00000 +32 +time= 949.000 (fs) Energy= -186.53140 (Hartree) Temperature= 429.694 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.57069 -0.18922 -0.54653 0.04450 -0.03044 -0.02078 358.76432 -891.97636 -277.25327 -0.00427 0.00000 0.00000 0.00000 + C -0.13888 -0.18889 -0.61274 0.07062 0.03754 0.01015 -49.36084 687.73455 -1235.48364 0.00193 0.00000 0.00000 0.00000 + C 6.28228 1.03124 -0.51159 0.01134 0.00122 -0.00401 -985.51184 768.41245 -187.05646 0.01357 0.00000 0.00000 0.00000 + C 7.69917 1.05162 -0.47584 0.02177 -0.00134 -0.02078 179.54312 338.84716 -46.09619 -0.01033 0.00000 0.00000 0.00000 + C 2.93242 0.16458 10.46943 -0.00923 -0.00248 0.01451 124.96289 343.02259 1224.40743 0.00350 0.00000 0.00000 0.00000 + C 5.67966 0.22213 10.70224 0.08746 -0.02746 -0.02058 -22.16692 145.31748 -993.05064 0.00207 0.00000 0.00000 0.00000 + C 3.63641 1.37372 10.61469 -0.00658 0.03121 -0.01425 10.84940 12.20719 358.75300 -0.00545 0.00000 0.00000 0.00000 + C 5.05497 1.44675 10.70039 -0.03297 -0.00200 0.00040 -686.58748 228.94899 -323.91187 0.02470 0.00000 0.00000 0.00000 + C 5.61515 2.25364 -0.60924 -0.03537 0.01188 -0.01008 -534.35326 -769.30060 -312.44342 0.00341 0.00000 0.00000 0.00000 + C -0.04338 2.27609 -0.53604 -0.05806 0.00484 -0.00210 94.74393 791.29282 -573.32106 -0.00847 0.00000 0.00000 0.00000 + C 6.32404 3.46560 -0.71195 -0.01792 0.03519 0.03497 79.03242 655.23065 -714.14931 -0.01628 0.00000 0.00000 0.00000 + C 7.73641 3.53158 -0.63072 -0.01073 -0.05558 0.00161 -223.14109 -80.79738 -958.64625 0.01866 0.00000 0.00000 0.00000 + C 2.91929 2.60704 10.50411 0.01171 0.01516 0.01134 421.41754 -879.07338 665.11027 -0.00292 0.00000 0.00000 0.00000 + C 5.74454 2.66575 10.77675 0.02597 0.00789 -0.02875 381.83756 805.18070 -19.10760 -0.01977 0.00000 0.00000 0.00000 + C 3.62215 3.84719 10.43642 0.00852 -0.00300 0.02315 961.26239 -559.55962 -578.82789 -0.00180 0.00000 0.00000 0.00000 + C 5.03810 3.89335 10.62770 -0.01704 -0.01145 0.00314 -324.38304 405.06947 283.43550 0.00583 0.00000 0.00000 0.00000 + C 1.37134 -0.17934 -0.64205 -0.04021 -0.01274 0.00606 -422.61345 63.59518 170.03174 -0.02207 0.00000 0.00000 0.00000 + C 4.19659 -0.19901 -0.59240 -0.03724 0.02775 0.00299 -148.44782 -649.07358 1286.32189 0.00328 0.00000 0.00000 0.00000 + C 2.05315 1.04805 -0.64475 -0.00379 -0.00429 0.01438 436.38941 -760.77881 112.64289 0.01341 0.00000 0.00000 0.00000 + C 3.47145 1.05855 -0.62439 0.00409 -0.01886 -0.00417 -850.65475 -293.38868 903.23570 -0.00159 0.00000 0.00000 0.00000 + C 7.16754 0.17663 10.55572 -0.00383 -0.00702 0.03041 498.31711 -441.29706 -80.14129 -0.03046 0.00000 0.00000 0.00000 + C 1.50456 0.19859 10.56163 0.01532 0.01757 -0.01571 401.70670 293.62070 -377.61301 -0.00166 0.00000 0.00000 0.00000 + C -0.60925 1.40625 10.56645 -0.01493 -0.00328 0.00933 703.28569 -354.12083 400.55800 0.00548 0.00000 0.00000 0.00000 + C 0.81666 1.45515 10.59503 -0.01555 -0.02354 -0.00309 -290.03312 102.50245 65.26656 -0.00791 0.00000 0.00000 0.00000 + C 1.32661 2.26413 -0.53848 0.04763 0.01447 -0.01720 -924.91223 437.10473 194.62559 0.00211 0.00000 0.00000 0.00000 + C 4.15390 2.27566 -0.67947 0.03305 0.00731 0.02455 300.70504 -310.86435 529.70889 -0.01230 0.00000 0.00000 0.00000 + C 2.09632 3.50285 -0.60891 -0.07036 0.00593 0.00544 -26.73578 -500.70814 440.83735 0.00247 0.00000 0.00000 0.00000 + C 3.45842 3.52103 -0.56700 0.04078 -0.02292 -0.02139 -308.09902 330.46635 -19.29472 0.01645 0.00000 0.00000 0.00000 + C 7.19011 2.63653 10.64971 -0.01577 -0.01241 0.01246 119.73337 -214.52651 -830.29199 0.01137 0.00000 0.00000 0.00000 + C 1.51352 2.68790 10.59693 0.01195 -0.03570 -0.01749 -284.55990 -296.93201 1385.70701 0.01653 0.00000 0.00000 0.00000 + C -0.61867 3.82980 10.64504 0.00326 0.05460 -0.02230 684.42088 106.84788 -98.81792 -0.00373 0.00000 0.00000 0.00000 + C 0.83474 3.89337 10.52986 -0.04858 0.00195 0.01723 324.58877 486.99596 -395.13527 0.00421 0.00000 0.00000 0.00000 +32 +time= 950.000 (fs) Energy= -186.53534 (Hartree) Temperature= 455.627 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.57612 -0.19940 -0.55016 0.03495 -0.01723 -0.01871 542.76418 -1017.83162 -363.08235 -0.00432 0.00000 0.00000 0.00000 + C -0.13646 -0.18046 -0.62467 0.06312 0.02681 0.01258 242.62413 842.93208 -1193.43986 0.00107 0.00000 0.00000 0.00000 + C 6.27289 1.03897 -0.51362 0.02424 -0.01428 -0.00370 -938.62295 773.44134 -203.57372 0.01263 0.00000 0.00000 0.00000 + C 7.70186 1.05495 -0.47716 0.01341 0.00155 -0.02265 269.59520 333.31851 -131.94927 -0.01320 0.00000 0.00000 0.00000 + C 2.93329 0.16791 10.48227 -0.00554 -0.01158 0.00983 86.83820 332.76305 1284.47059 0.00066 0.00000 0.00000 0.00000 + C 5.68305 0.22245 10.69146 0.08220 -0.02171 -0.01772 339.45126 31.77747 -1078.04472 -0.00085 0.00000 0.00000 0.00000 + C 3.63625 1.37513 10.61768 -0.00674 0.02680 -0.01268 -16.34613 141.25769 299.89362 0.00285 0.00000 0.00000 0.00000 + C 5.04674 1.44895 10.69717 -0.01615 -0.00091 0.00089 -822.87531 220.67350 -322.19900 0.02079 0.00000 0.00000 0.00000 + C 5.60835 2.24644 -0.61278 -0.03127 0.02736 -0.00974 -680.57301 -720.16822 -354.06193 0.00614 0.00000 0.00000 0.00000 + C -0.04483 2.28421 -0.54186 -0.06098 -0.00121 -0.00127 -145.27978 811.28989 -581.91952 -0.00356 0.00000 0.00000 0.00000 + C 6.32409 3.47361 -0.71765 -0.02005 0.02051 0.03444 4.96147 800.73182 -569.48160 -0.01647 0.00000 0.00000 0.00000 + C 7.73373 3.52848 -0.64024 -0.00654 -0.04091 0.00158 -267.46267 -310.58545 -951.91150 0.01718 0.00000 0.00000 0.00000 + C 2.92399 2.59887 10.51123 0.00460 0.02473 0.01033 469.87676 -816.38045 712.05678 -0.00320 0.00000 0.00000 0.00000 + C 5.74944 2.67413 10.77537 0.01906 -0.00244 -0.02932 489.24309 837.82037 -137.89706 -0.02131 0.00000 0.00000 0.00000 + C 3.63212 3.84147 10.43159 -0.00609 0.00295 0.02641 996.52939 -571.95553 -483.05642 -0.00576 0.00000 0.00000 0.00000 + C 5.03416 3.89693 10.63066 -0.00640 -0.01244 0.00114 -394.79155 357.74443 296.50628 0.01266 0.00000 0.00000 0.00000 + C 1.36545 -0.17923 -0.64010 -0.03429 -0.01503 0.00457 -588.83010 10.92321 195.17916 -0.01957 0.00000 0.00000 0.00000 + C 4.19357 -0.20435 -0.57941 -0.03183 0.03138 0.00024 -302.40368 -534.32625 1298.74857 0.00269 0.00000 0.00000 0.00000 + C 2.05736 1.04027 -0.64303 -0.01762 0.00613 0.01575 420.74593 -778.53130 172.16048 0.01273 0.00000 0.00000 0.00000 + C 3.46311 1.05484 -0.61553 0.01721 -0.01742 -0.00374 -833.72642 -371.37913 886.05677 -0.00120 0.00000 0.00000 0.00000 + C 7.17237 0.17193 10.55618 -0.00554 -0.00251 0.02887 482.50548 -470.31306 45.66687 -0.02937 0.00000 0.00000 0.00000 + C 1.50921 0.20225 10.55721 0.01247 0.01533 -0.01316 465.07275 366.27806 -442.47197 -0.00120 0.00000 0.00000 0.00000 + C -0.60284 1.40257 10.57085 -0.02417 -0.00149 0.00710 641.56853 -367.69999 439.19688 0.00680 0.00000 0.00000 0.00000 + C 0.81311 1.45520 10.59556 -0.00855 -0.02401 -0.00162 -354.30607 5.16554 52.55830 -0.00355 0.00000 0.00000 0.00000 + C 1.31933 2.26910 -0.53724 0.05883 0.00540 -0.01804 -727.94440 496.93623 123.58424 0.00046 0.00000 0.00000 0.00000 + C 4.15827 2.27286 -0.67315 0.02166 0.00697 0.02289 437.37818 -280.62946 631.29749 -0.01381 0.00000 0.00000 0.00000 + C 2.09315 3.49809 -0.60428 -0.07057 0.01094 0.00425 -317.61983 -476.18737 463.40645 0.00200 0.00000 0.00000 0.00000 + C 3.45702 3.52339 -0.56807 0.03991 -0.03097 -0.01879 -139.48290 235.70843 -107.66164 0.01723 0.00000 0.00000 0.00000 + C 7.19065 2.63387 10.64192 -0.01041 -0.00784 0.01460 54.56767 -265.84240 -778.70638 0.00775 0.00000 0.00000 0.00000 + C 1.51117 2.68346 10.61006 0.01637 -0.02794 -0.02060 -235.13420 -444.55336 1313.45497 0.01148 0.00000 0.00000 0.00000 + C -0.61170 3.83313 10.64313 -0.00234 0.04740 -0.02286 697.90699 332.57311 -190.95510 -0.00167 0.00000 0.00000 0.00000 + C 0.83598 3.89832 10.52662 -0.04309 -0.00428 0.01874 123.76978 495.04886 -323.82542 0.00392 0.00000 0.00000 0.00000 +32 +time= 951.000 (fs) Energy= -186.53839 (Hartree) Temperature= 479.552 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.58299 -0.21029 -0.55457 0.02242 -0.00156 -0.01586 687.27799 -1089.08612 -440.40721 -0.00404 0.00000 0.00000 0.00000 + C -0.13142 -0.17093 -0.63609 0.05255 0.01362 0.01480 503.59834 953.77311 -1141.36351 -0.00030 0.00000 0.00000 0.00000 + C 6.26451 1.04612 -0.51581 0.03602 -0.02890 -0.00367 -838.36738 714.41519 -218.81504 0.01084 0.00000 0.00000 0.00000 + C 7.70511 1.05835 -0.47942 0.00512 0.00435 -0.02415 325.06748 339.72880 -225.56561 -0.01513 0.00000 0.00000 0.00000 + C 2.93393 0.17076 10.49553 -0.00168 -0.01887 0.00505 63.94740 284.89947 1325.18265 -0.00259 0.00000 0.00000 0.00000 + C 5.68985 0.22187 10.67995 0.07276 -0.01512 -0.01442 679.32946 -57.99783 -1151.24509 -0.00427 0.00000 0.00000 0.00000 + C 3.63581 1.37765 10.62016 -0.00678 0.02054 -0.01090 -44.17583 252.07395 247.51597 0.01116 0.00000 0.00000 0.00000 + C 5.03785 1.45112 10.69399 0.00271 -0.00113 0.00109 -889.61809 216.90469 -318.45567 0.01619 0.00000 0.00000 0.00000 + C 5.60025 2.24037 -0.61672 -0.02520 0.04053 -0.00895 -809.83254 -607.04986 -394.26769 0.00883 0.00000 0.00000 0.00000 + C -0.04880 2.29227 -0.54773 -0.05877 -0.00769 -0.00053 -397.38569 806.27380 -587.11721 0.00110 0.00000 0.00000 0.00000 + C 6.32331 3.48246 -0.72192 -0.02039 0.00466 0.03310 -77.89833 885.52119 -427.04158 -0.01537 0.00000 0.00000 0.00000 + C 7.73079 3.52368 -0.64969 -0.00204 -0.02329 0.00166 -294.48992 -479.73429 -945.33030 0.01489 0.00000 0.00000 0.00000 + C 2.92888 2.59173 10.51877 -0.00283 0.03378 0.00909 488.90269 -714.14043 754.83283 -0.00292 0.00000 0.00000 0.00000 + C 5.75512 2.68241 10.77278 0.01093 -0.01260 -0.02934 568.08503 827.71425 -259.05305 -0.02187 0.00000 0.00000 0.00000 + C 3.64183 3.83587 10.42785 -0.02054 0.00882 0.02942 971.38064 -559.77425 -373.80950 -0.00927 0.00000 0.00000 0.00000 + C 5.02994 3.89999 10.63368 0.00616 -0.01255 -0.00074 -421.23285 306.29192 301.26000 0.01912 0.00000 0.00000 0.00000 + C 1.35815 -0.17975 -0.63795 -0.02716 -0.01584 0.00319 -730.59108 -51.23874 214.12459 -0.01608 0.00000 0.00000 0.00000 + C 4.18923 -0.20839 -0.56642 -0.02375 0.03280 -0.00275 -433.99029 -404.59374 1299.78433 0.00177 0.00000 0.00000 0.00000 + C 2.06084 1.03274 -0.64065 -0.02963 0.01513 0.01660 347.90946 -753.17991 237.31027 0.01175 0.00000 0.00000 0.00000 + C 3.45548 1.05040 -0.60682 0.02900 -0.01492 -0.00305 -762.55445 -443.39700 870.64289 -0.00099 0.00000 0.00000 0.00000 + C 7.17696 0.16712 10.55783 -0.00668 0.00267 0.02672 459.62705 -480.71513 165.08693 -0.02681 0.00000 0.00000 0.00000 + C 1.51438 0.20655 10.55224 0.00832 0.01128 -0.01037 516.63394 429.65704 -496.84176 -0.00047 0.00000 0.00000 0.00000 + C -0.59742 1.39884 10.57553 -0.03280 0.00050 0.00503 541.63506 -373.86561 468.61827 0.00769 0.00000 0.00000 0.00000 + C 0.80922 1.45426 10.59602 -0.00096 -0.02348 -0.00031 -389.63884 -94.12027 45.90123 0.00097 0.00000 0.00000 0.00000 + C 1.31449 2.27430 -0.53675 0.06363 -0.00316 -0.01835 -484.70593 519.23857 49.03126 -0.00137 0.00000 0.00000 0.00000 + C 4.16354 2.27034 -0.66589 0.00883 0.00607 0.02069 526.93977 -251.80540 725.99596 -0.01428 0.00000 0.00000 0.00000 + C 2.08705 3.49378 -0.59947 -0.06502 0.01523 0.00298 -609.38959 -430.97425 481.04712 0.00144 0.00000 0.00000 0.00000 + C 3.45728 3.52446 -0.56993 0.03459 -0.03700 -0.01588 25.56091 107.65949 -185.31855 0.01695 0.00000 0.00000 0.00000 + C 7.19077 2.63089 10.63474 -0.00415 -0.00228 0.01630 11.55963 -298.26874 -718.29562 0.00366 0.00000 0.00000 0.00000 + C 1.50949 2.67786 10.62235 0.01879 -0.01881 -0.02348 -167.45334 -560.08601 1228.34755 0.00582 0.00000 0.00000 0.00000 + C -0.60481 3.83842 10.64028 -0.00848 0.03752 -0.02278 688.23289 528.53350 -285.44184 0.00051 0.00000 0.00000 0.00000 + C 0.83544 3.90310 10.52416 -0.03502 -0.01027 0.01991 -54.36358 477.34259 -246.31264 0.00309 0.00000 0.00000 0.00000 +32 +time= 952.000 (fs) Energy= -186.53962 (Hartree) Temperature= 494.206 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.59079 -0.22125 -0.55963 0.00777 0.01594 -0.01225 779.97064 -1095.53569 -505.97773 -0.00315 0.00000 0.00000 0.00000 + C -0.12421 -0.16083 -0.64689 0.03961 -0.00035 0.01668 720.85958 1010.08558 -1080.19027 -0.00195 0.00000 0.00000 0.00000 + C 6.25761 1.05207 -0.51815 0.04563 -0.04089 -0.00403 -689.44978 594.90678 -233.97946 0.00809 0.00000 0.00000 0.00000 + C 7.70857 1.06192 -0.48267 -0.00265 0.00661 -0.02523 346.24141 357.70583 -325.43691 -0.01611 0.00000 0.00000 0.00000 + C 2.93450 0.17283 10.50899 0.00209 -0.02395 0.00023 57.02516 206.88402 1346.07352 -0.00594 0.00000 0.00000 0.00000 + C 5.69965 0.22066 10.66784 0.05988 -0.00856 -0.01070 980.16333 -120.51764 -1210.88010 -0.00793 0.00000 0.00000 0.00000 + C 3.63508 1.38102 10.62218 -0.00647 0.01287 -0.00899 -72.19446 336.98188 202.45530 0.01883 0.00000 0.00000 0.00000 + C 5.02906 1.45324 10.69085 0.02206 -0.00238 0.00092 -878.40211 212.23265 -313.95602 0.01130 0.00000 0.00000 0.00000 + C 5.59111 2.23597 -0.62103 -0.01671 0.04991 -0.00762 -914.01913 -439.49621 -431.26390 0.01110 0.00000 0.00000 0.00000 + C -0.05521 2.30001 -0.55363 -0.05131 -0.01443 0.00017 -640.36447 774.49440 -589.33636 0.00522 0.00000 0.00000 0.00000 + C 6.32169 3.49151 -0.72482 -0.01883 -0.01178 0.03093 -162.20576 904.79433 -290.19564 -0.01308 0.00000 0.00000 0.00000 + C 7.72776 3.51792 -0.65907 0.00195 -0.00457 0.00179 -302.90092 -576.04549 -938.47669 0.01206 0.00000 0.00000 0.00000 + C 2.93365 2.58599 10.52670 -0.01015 0.04181 0.00766 477.20729 -574.49346 792.40415 -0.00210 0.00000 0.00000 0.00000 + C 5.76125 2.69016 10.76897 0.00221 -0.02196 -0.02885 613.27720 775.60404 -380.37917 -0.02143 0.00000 0.00000 0.00000 + C 3.65069 3.83064 10.42533 -0.03369 0.01437 0.03216 886.48316 -523.32677 -252.19882 -0.01216 0.00000 0.00000 0.00000 + C 5.02599 3.90254 10.63666 0.01953 -0.01183 -0.00262 -395.77017 254.42232 298.17320 0.02471 0.00000 0.00000 0.00000 + C 1.34972 -0.18091 -0.63568 -0.01893 -0.01511 0.00200 -842.88130 -116.73505 227.28830 -0.01176 0.00000 0.00000 0.00000 + C 4.18391 -0.21108 -0.55353 -0.01408 0.03188 -0.00600 -532.16662 -268.99990 1288.40626 0.00061 0.00000 0.00000 0.00000 + C 2.06309 1.02583 -0.63760 -0.03870 0.02251 0.01698 225.38966 -690.63673 305.91850 0.01025 0.00000 0.00000 0.00000 + C 3.44906 1.04535 -0.59824 0.03824 -0.01170 -0.00224 -642.63545 -505.08623 858.01652 -0.00103 0.00000 0.00000 0.00000 + C 7.18128 0.16243 10.56059 -0.00740 0.00831 0.02398 432.01403 -469.66391 275.53426 -0.02300 0.00000 0.00000 0.00000 + C 1.51989 0.21131 10.54684 0.00319 0.00566 -0.00743 551.03381 476.30170 -539.73212 0.00049 0.00000 0.00000 0.00000 + C -0.59336 1.39512 10.58043 -0.04002 0.00271 0.00312 406.01723 -371.81800 489.38976 0.00810 0.00000 0.00000 0.00000 + C 0.80528 1.45235 10.59646 0.00649 -0.02194 0.00082 -393.59263 -191.21152 44.59186 0.00529 0.00000 0.00000 0.00000 + C 1.31227 2.27936 -0.53702 0.06162 -0.01114 -0.01820 -221.61629 506.16493 -26.84658 -0.00326 0.00000 0.00000 0.00000 + C 4.16918 2.26807 -0.65778 -0.00486 0.00487 0.01807 563.45170 -226.71096 811.54425 -0.01349 0.00000 0.00000 0.00000 + C 2.07827 3.49010 -0.59454 -0.05429 0.01880 0.00155 -878.19584 -367.99467 493.33961 0.00099 0.00000 0.00000 0.00000 + C 3.45897 3.52401 -0.57244 0.02572 -0.04054 -0.01264 168.59655 -45.30817 -250.98575 0.01553 0.00000 0.00000 0.00000 + C 7.19071 2.62781 10.62823 0.00231 0.00365 0.01757 -5.61198 -307.68013 -650.89618 -0.00062 0.00000 0.00000 0.00000 + C 1.50860 2.67148 10.63366 0.01935 -0.00910 -0.02612 -89.74733 -637.85302 1131.24038 -0.00008 0.00000 0.00000 0.00000 + C -0.59828 3.84525 10.63648 -0.01459 0.02576 -0.02210 653.17483 683.66721 -379.64762 0.00269 0.00000 0.00000 0.00000 + C 0.83344 3.90744 10.52252 -0.02506 -0.01549 0.02069 -199.15132 434.86789 -163.99653 0.00184 0.00000 0.00000 0.00000 +32 +time= 953.000 (fs) Energy= -186.53868 (Hartree) Temperature= 495.207 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.59891 -0.23154 -0.56519 -0.00775 0.03423 -0.00807 812.10560 -1029.61318 -556.68400 -0.00152 0.00000 0.00000 0.00000 + C -0.11537 -0.15074 -0.65700 0.02483 -0.01353 0.01818 884.63453 1008.63631 -1011.25220 -0.00360 0.00000 0.00000 0.00000 + C 6.25260 1.05632 -0.52066 0.05227 -0.04874 -0.00481 -500.78408 425.83982 -250.68503 0.00439 0.00000 0.00000 0.00000 + C 7.71193 1.06577 -0.48697 -0.00962 0.00791 -0.02589 335.27657 385.03224 -429.80864 -0.01626 0.00000 0.00000 0.00000 + C 2.93515 0.17391 10.52246 0.00552 -0.02670 -0.00450 65.69490 107.88852 1346.99653 -0.00903 0.00000 0.00000 0.00000 + C 5.71192 0.21910 10.65529 0.04449 -0.00271 -0.00668 1227.73789 -155.89182 -1255.16594 -0.01147 0.00000 0.00000 0.00000 + C 3.63409 1.38492 10.62384 -0.00558 0.00447 -0.00708 -98.94219 390.22207 165.24232 0.02526 0.00000 0.00000 0.00000 + C 5.02119 1.45527 10.68775 0.04026 -0.00418 0.00041 -787.16201 202.41974 -310.20172 0.00645 0.00000 0.00000 0.00000 + C 5.58128 2.23364 -0.62566 -0.00558 0.05450 -0.00580 -983.09150 -233.12148 -462.80841 0.01260 0.00000 0.00000 0.00000 + C -0.06373 2.30716 -0.55951 -0.03936 -0.02107 0.00082 -852.48770 714.82419 -588.68744 0.00865 0.00000 0.00000 0.00000 + C 6.31929 3.50007 -0.72644 -0.01542 -0.02807 0.02803 -240.06022 856.10520 -162.34841 -0.00989 0.00000 0.00000 0.00000 + C 7.72481 3.51197 -0.66839 0.00480 0.01361 0.00197 -294.81614 -594.93598 -931.12685 0.00893 0.00000 0.00000 0.00000 + C 2.93800 2.58197 10.53494 -0.01688 0.04826 0.00617 435.26632 -401.62126 824.05036 -0.00075 0.00000 0.00000 0.00000 + C 5.76747 2.69701 10.76398 -0.00634 -0.02990 -0.02785 622.43489 684.83063 -499.71620 -0.02002 0.00000 0.00000 0.00000 + C 3.65817 3.82600 10.42413 -0.04449 0.01941 0.03461 747.18412 -463.91696 -119.27795 -0.01440 0.00000 0.00000 0.00000 + C 5.02284 3.90459 10.63953 0.03239 -0.01051 -0.00457 -315.01076 205.52106 287.31996 0.02896 0.00000 0.00000 0.00000 + C 1.34051 -0.18271 -0.63333 -0.00968 -0.01296 0.00099 -921.11590 -179.21105 235.53611 -0.00682 0.00000 0.00000 0.00000 + C 4.17800 -0.21246 -0.54090 -0.00392 0.02847 -0.00948 -590.35929 -137.19576 1263.55289 -0.00064 0.00000 0.00000 0.00000 + C 2.06374 1.01985 -0.63383 -0.04400 0.02812 0.01695 65.41443 -597.55977 376.09320 0.00802 0.00000 0.00000 0.00000 + C 3.44421 1.03982 -0.58975 0.04387 -0.00801 -0.00136 -484.51188 -553.46566 848.72744 -0.00133 0.00000 0.00000 0.00000 + C 7.18530 0.15807 10.56433 -0.00771 0.01419 0.02080 401.42506 -435.28836 374.65714 -0.01815 0.00000 0.00000 0.00000 + C 1.52553 0.21631 10.54114 -0.00253 -0.00119 -0.00433 564.23153 499.71569 -570.50102 0.00162 0.00000 0.00000 0.00000 + C -0.59096 1.39151 10.58545 -0.04502 0.00515 0.00142 240.55409 -360.61612 502.25201 0.00800 0.00000 0.00000 0.00000 + C 0.80161 1.44953 10.59694 0.01323 -0.01948 0.00173 -366.75255 -281.93088 47.94580 0.00907 0.00000 0.00000 0.00000 + C 1.31260 2.28396 -0.53804 0.05348 -0.01855 -0.01767 33.18032 460.09496 -102.14044 -0.00499 0.00000 0.00000 0.00000 + C 4.17461 2.26601 -0.64892 -0.01865 0.00355 0.01514 543.36911 -206.55665 886.22381 -0.01133 0.00000 0.00000 0.00000 + C 2.06724 3.48720 -0.58954 -0.03957 0.02156 -0.00003 -1102.63992 -290.25732 499.71592 0.00076 0.00000 0.00000 0.00000 + C 3.46172 3.52188 -0.57547 0.01460 -0.04118 -0.00907 274.93141 -212.92477 -303.26933 0.01302 0.00000 0.00000 0.00000 + C 7.19075 2.62488 10.62245 0.00835 0.00939 0.01841 3.94630 -292.58403 -578.29772 -0.00481 0.00000 0.00000 0.00000 + C 1.50850 2.66472 10.64389 0.01818 0.00040 -0.02835 -9.74992 -675.47974 1023.22612 -0.00579 0.00000 0.00000 0.00000 + C -0.59235 3.85315 10.63177 -0.02009 0.01292 -0.02086 592.85061 790.19900 -471.07799 0.00477 0.00000 0.00000 0.00000 + C 0.83042 3.91115 10.52173 -0.01401 -0.01956 0.02105 -302.75364 370.84138 -78.49030 0.00030 0.00000 0.00000 0.00000 +32 +time= 954.000 (fs) Energy= -186.53584 (Hartree) Temperature= 482.284 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.60671 -0.24042 -0.57110 -0.02288 0.05190 -0.00355 780.05898 -888.04847 -590.08075 0.00075 0.00000 0.00000 0.00000 + C -0.10550 -0.14121 -0.66636 0.00861 -0.02482 0.01926 987.27586 952.72223 -936.12288 -0.00501 0.00000 0.00000 0.00000 + C 6.24976 1.05857 -0.52336 0.05538 -0.05158 -0.00604 -284.67093 224.35516 -270.62061 -0.00004 0.00000 0.00000 0.00000 + C 7.71488 1.06995 -0.49234 -0.01548 0.00790 -0.02616 295.50506 417.76659 -536.90617 -0.01572 0.00000 0.00000 0.00000 + C 2.93604 0.17388 10.53574 0.00826 -0.02711 -0.00898 88.50756 -2.47727 1328.35812 -0.01152 0.00000 0.00000 0.00000 + C 5.72604 0.21743 10.64246 0.02753 0.00201 -0.00241 1411.66046 -167.08207 -1282.79992 -0.01457 0.00000 0.00000 0.00000 + C 3.63287 1.38901 10.62520 -0.00381 -0.00382 -0.00516 -122.01552 408.74572 135.93921 0.02997 0.00000 0.00000 0.00000 + C 5.01498 1.45712 10.68466 0.05575 -0.00623 -0.00047 -620.73269 185.14877 -308.55929 0.00190 0.00000 0.00000 0.00000 + C 5.57122 2.23356 -0.63053 0.00794 0.05396 -0.00343 -1006.15591 -7.78477 -486.81825 0.01310 0.00000 0.00000 0.00000 + C -0.07388 2.31344 -0.56537 -0.02431 -0.02716 0.00141 -1015.21361 627.73147 -585.31349 0.01137 0.00000 0.00000 0.00000 + C 6.31625 3.50747 -0.72691 -0.01074 -0.04317 0.02460 -303.80530 740.08669 -46.49015 -0.00616 0.00000 0.00000 0.00000 + C 7.72206 3.50658 -0.67762 0.00628 0.02995 0.00221 -274.98461 -538.63346 -923.03033 0.00570 0.00000 0.00000 0.00000 + C 2.94166 2.57995 10.54343 -0.02259 0.05243 0.00466 365.47093 -202.05470 849.51730 0.00108 0.00000 0.00000 0.00000 + C 5.77344 2.70262 10.75783 -0.01406 -0.03613 -0.02642 596.19615 561.22787 -614.89245 -0.01773 0.00000 0.00000 0.00000 + C 3.66380 3.82216 10.42437 -0.05184 0.02394 0.03680 563.24011 -383.63514 23.78902 -0.01601 0.00000 0.00000 0.00000 + C 5.02102 3.90621 10.64221 0.04328 -0.00890 -0.00670 -181.09589 162.09185 268.38643 0.03150 0.00000 0.00000 0.00000 + C 1.33089 -0.18503 -0.63093 0.00037 -0.00957 0.00026 -961.16979 -232.75535 239.61027 -0.00146 0.00000 0.00000 0.00000 + C 4.17194 -0.21265 -0.52865 0.00576 0.02279 -0.01303 -606.59157 -19.44999 1224.33515 -0.00179 0.00000 0.00000 0.00000 + C 2.06258 1.01504 -0.62937 -0.04506 0.03200 0.01663 -116.52038 -481.28937 446.14460 0.00496 0.00000 0.00000 0.00000 + C 3.44118 1.03395 -0.58132 0.04520 -0.00391 -0.00053 -303.14791 -586.57822 843.05884 -0.00186 0.00000 0.00000 0.00000 + C 7.18899 0.15431 10.56894 -0.00763 0.01989 0.01726 369.53645 -376.58571 460.60861 -0.01249 0.00000 0.00000 0.00000 + C 1.53107 0.22126 10.53525 -0.00831 -0.00878 -0.00115 553.77092 494.82442 -588.45741 0.00289 0.00000 0.00000 0.00000 + C -0.59041 1.38812 10.59053 -0.04704 0.00783 -0.00007 54.40369 -339.30789 508.08538 0.00739 0.00000 0.00000 0.00000 + C 0.79849 1.44590 10.59749 0.01858 -0.01614 0.00243 -312.04796 -362.43614 55.07591 0.01204 0.00000 0.00000 0.00000 + C 1.31515 2.28779 -0.53980 0.04062 -0.02534 -0.01681 254.27490 383.42351 -175.23641 -0.00631 0.00000 0.00000 0.00000 + C 4.17927 2.26409 -0.63943 -0.03168 0.00218 0.01207 466.23446 -191.84332 948.77899 -0.00788 0.00000 0.00000 0.00000 + C 2.05458 3.48519 -0.58454 -0.02232 0.02347 -0.00172 -1266.24608 -201.10659 499.54962 0.00077 0.00000 0.00000 0.00000 + C 3.46507 3.51805 -0.57888 0.00259 -0.03867 -0.00518 335.28312 -383.14810 -340.80190 0.00959 0.00000 0.00000 0.00000 + C 7.19114 2.62235 10.61742 0.01341 0.01452 0.01881 38.47796 -253.75649 -502.20951 -0.00867 0.00000 0.00000 0.00000 + C 1.50915 2.65798 10.65295 0.01556 0.00910 -0.03010 65.41199 -673.78960 905.96770 -0.01095 0.00000 0.00000 0.00000 + C -0.58726 3.86159 10.62620 -0.02455 -0.00026 -0.01909 509.77882 843.63803 -557.36434 0.00658 0.00000 0.00000 0.00000 + C 0.82681 3.91405 10.52182 -0.00272 -0.02237 0.02092 -360.68929 290.00033 8.49870 -0.00141 0.00000 0.00000 0.00000 +32 +time= 955.000 (fs) Energy= -186.53195 (Hartree) Temperature= 459.247 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.61357 -0.24716 -0.57714 -0.03625 0.06708 0.00092 685.44512 -673.45553 -604.80491 0.00333 0.00000 0.00000 0.00000 + C -0.09527 -0.13271 -0.67493 -0.00855 -0.03361 0.01994 1022.85655 850.13015 -856.55030 -0.00607 0.00000 0.00000 0.00000 + C 6.24920 1.05868 -0.52632 0.05481 -0.04938 -0.00764 -55.71787 11.09327 -295.62880 -0.00474 0.00000 0.00000 0.00000 + C 7.71720 1.07446 -0.49879 -0.01996 0.00626 -0.02610 231.49674 450.45453 -645.09608 -0.01460 0.00000 0.00000 0.00000 + C 2.93726 0.17274 10.54865 0.01018 -0.02543 -0.01306 122.66856 -114.55166 1291.20557 -0.01307 0.00000 0.00000 0.00000 + C 5.74130 0.21584 10.62953 0.00995 0.00541 0.00194 1525.47810 -158.75767 -1292.79057 -0.01693 0.00000 0.00000 0.00000 + C 3.63150 1.39294 10.62634 -0.00105 -0.01106 -0.00332 -137.78412 392.95872 114.57579 0.03262 0.00000 0.00000 0.00000 + C 5.01108 1.45871 10.68155 0.06725 -0.00825 -0.00167 -390.23512 159.39678 -310.53717 -0.00223 0.00000 0.00000 0.00000 + C 5.56149 2.23572 -0.63554 0.02281 0.04869 -0.00072 -973.33905 215.34399 -501.06115 0.01254 0.00000 0.00000 0.00000 + C -0.08504 2.31859 -0.57116 -0.00794 -0.03205 0.00181 -1115.73815 515.43443 -579.53415 0.01341 0.00000 0.00000 0.00000 + C 6.31277 3.51309 -0.72636 -0.00565 -0.05566 0.02092 -348.23196 561.61166 55.16939 -0.00233 0.00000 0.00000 0.00000 + C 7.71957 3.50243 -0.68675 0.00657 0.04337 0.00256 -249.03704 -414.80120 -913.92745 0.00250 0.00000 0.00000 0.00000 + C 2.94438 2.58010 10.55212 -0.02679 0.05376 0.00323 272.04959 14.72031 868.75512 0.00331 0.00000 0.00000 0.00000 + C 5.77882 2.70674 10.75058 -0.02033 -0.04052 -0.02464 538.04733 411.84491 -724.17916 -0.01468 0.00000 0.00000 0.00000 + C 3.66729 3.81932 10.42613 -0.05494 0.02794 0.03875 348.90313 -284.62714 175.88874 -0.01705 0.00000 0.00000 0.00000 + C 5.02100 3.90747 10.64462 0.05088 -0.00728 -0.00915 -2.17845 125.29580 240.64428 0.03209 0.00000 0.00000 0.00000 + C 1.32130 -0.18776 -0.62852 0.01095 -0.00522 -0.00016 -959.65901 -272.32230 240.66146 0.00409 0.00000 0.00000 0.00000 + C 4.16611 -0.21190 -0.51695 0.01437 0.01516 -0.01660 -582.78743 74.77947 1170.42600 -0.00270 0.00000 0.00000 0.00000 + C 2.05955 1.01155 -0.62422 -0.04192 0.03413 0.01602 -302.81783 -348.96838 514.85844 0.00115 0.00000 0.00000 0.00000 + C 3.44002 1.02792 -0.57292 0.04209 0.00042 0.00022 -116.27824 -602.74497 840.81243 -0.00249 0.00000 0.00000 0.00000 + C 7.19237 0.15137 10.57426 -0.00716 0.02506 0.01352 337.96311 -294.32392 531.91889 -0.00627 0.00000 0.00000 0.00000 + C 1.53626 0.22584 10.52932 -0.01369 -0.01655 0.00206 519.38763 458.55240 -593.27078 0.00424 0.00000 0.00000 0.00000 + C -0.59181 1.38505 10.59561 -0.04566 0.01071 -0.00129 -140.08073 -306.93413 507.75282 0.00632 0.00000 0.00000 0.00000 + C 0.79614 1.44161 10.59814 0.02203 -0.01214 0.00290 -235.24054 -429.15166 65.08089 0.01397 0.00000 0.00000 0.00000 + C 1.31937 2.29058 -0.54224 0.02487 -0.03128 -0.01571 422.21954 278.67768 -244.78513 -0.00701 0.00000 0.00000 0.00000 + C 4.18263 2.26226 -0.62944 -0.04274 0.00076 0.00901 335.22810 -182.81887 998.64933 -0.00347 0.00000 0.00000 0.00000 + C 2.04100 3.48415 -0.57962 -0.00406 0.02433 -0.00346 -1358.55719 -104.05104 492.40018 0.00092 0.00000 0.00000 0.00000 + C 3.46853 3.51262 -0.58250 -0.00915 -0.03307 -0.00102 345.96920 -543.02889 -362.24781 0.00547 0.00000 0.00000 0.00000 + C 7.19208 2.62041 10.61318 0.01705 0.01878 0.01881 93.90048 -193.71548 -424.47969 -0.01202 0.00000 0.00000 0.00000 + C 1.51045 2.65162 10.66076 0.01179 0.01653 -0.03130 129.73395 -636.16421 781.46411 -0.01520 0.00000 0.00000 0.00000 + C -0.58317 3.87002 10.61984 -0.02761 -0.01299 -0.01689 408.25832 842.59289 -636.32063 0.00801 0.00000 0.00000 0.00000 + C 0.82309 3.91603 10.52277 0.00793 -0.02395 0.02033 -371.92271 197.53007 94.95034 -0.00312 0.00000 0.00000 0.00000 +32 +time= 956.000 (fs) Energy= -186.52819 (Hartree) Temperature= 433.044 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.61892 -0.25112 -0.58315 -0.04664 0.07775 0.00495 535.55666 -396.11600 -601.03750 0.00575 0.00000 0.00000 0.00000 + C -0.08539 -0.12560 -0.68267 -0.02596 -0.03964 0.02014 987.51227 711.16831 -774.14081 -0.00674 0.00000 0.00000 0.00000 + C 6.25091 1.05675 -0.52959 0.05083 -0.04281 -0.00946 170.87815 -193.05694 -327.24917 -0.00913 0.00000 0.00000 0.00000 + C 7.71869 1.07922 -0.50632 -0.02282 0.00292 -0.02567 148.95486 476.33533 -753.02492 -0.01296 0.00000 0.00000 0.00000 + C 2.93891 0.17054 10.56102 0.01105 -0.02190 -0.01667 164.74642 -219.69640 1237.18048 -0.01344 0.00000 0.00000 0.00000 + C 5.75696 0.21448 10.61668 -0.00733 0.00749 0.00627 1566.59940 -136.36601 -1284.79045 -0.01836 0.00000 0.00000 0.00000 + C 3.63008 1.39641 10.62735 0.00271 -0.01655 -0.00163 -142.13147 347.22749 100.82351 0.03304 0.00000 0.00000 0.00000 + C 5.00996 1.45997 10.67838 0.07388 -0.01009 -0.00311 -112.20148 125.28319 -317.46965 -0.00582 0.00000 0.00000 0.00000 + C 5.55269 2.23988 -0.64058 0.03740 0.03975 0.00222 -879.02580 416.68194 -504.05400 0.01097 0.00000 0.00000 0.00000 + C -0.09653 2.32242 -0.57688 0.00819 -0.03508 0.00197 -1148.58140 382.91240 -572.08198 0.01480 0.00000 0.00000 0.00000 + C 6.30905 3.51640 -0.72494 -0.00117 -0.06378 0.01727 -371.59832 331.50695 141.63668 0.00121 0.00000 0.00000 0.00000 + C 7.71735 3.50008 -0.69579 0.00605 0.05301 0.00313 -221.88685 -235.47610 -903.35639 -0.00057 0.00000 0.00000 0.00000 + C 2.94599 2.58247 10.56094 -0.02912 0.05185 0.00197 161.25285 236.98981 882.06815 0.00582 0.00000 0.00000 0.00000 + C 5.78336 2.70919 10.74232 -0.02461 -0.04294 -0.02255 453.99881 244.31236 -826.09597 -0.01101 0.00000 0.00000 0.00000 + C 3.66851 3.81763 10.42949 -0.05332 0.03129 0.04048 121.74827 -169.08855 336.06696 -0.01757 0.00000 0.00000 0.00000 + C 5.02309 3.90842 10.64665 0.05431 -0.00589 -0.01192 208.19137 95.21626 202.78820 0.03068 0.00000 0.00000 0.00000 + C 1.31215 -0.19070 -0.62612 0.02148 -0.00024 -0.00033 -914.38489 -293.88708 239.98266 0.00963 0.00000 0.00000 0.00000 + C 4.16088 -0.21053 -0.50593 0.02159 0.00622 -0.02004 -523.39548 137.46169 1101.76395 -0.00325 0.00000 0.00000 0.00000 + C 2.05479 1.00947 -0.61841 -0.03510 0.03454 0.01528 -476.16319 -207.83213 581.08344 -0.00317 0.00000 0.00000 0.00000 + C 3.44060 1.02191 -0.56450 0.03506 0.00492 0.00079 57.73450 -601.00556 841.69066 -0.00308 0.00000 0.00000 0.00000 + C 7.19546 0.14946 10.58014 -0.00630 0.02918 0.00966 308.36351 -190.69037 587.77616 0.00025 0.00000 0.00000 0.00000 + C 1.54089 0.22974 10.52347 -0.01822 -0.02406 0.00530 462.79029 390.11704 -584.79781 0.00557 0.00000 0.00000 0.00000 + C -0.59510 1.38242 10.60063 -0.04072 0.01378 -0.00229 -328.86163 -262.62847 502.39693 0.00492 0.00000 0.00000 0.00000 + C 0.79470 1.43682 10.59891 0.02335 -0.00768 0.00323 -144.16032 -479.35437 77.05495 0.01473 0.00000 0.00000 0.00000 + C 1.32462 2.29207 -0.54534 0.00803 -0.03588 -0.01442 525.04233 149.35540 -309.78299 -0.00699 0.00000 0.00000 0.00000 + C 4.18421 2.26046 -0.61908 -0.05065 -0.00083 0.00605 158.51689 -179.67475 1035.87842 0.00145 0.00000 0.00000 0.00000 + C 2.02724 3.48411 -0.57484 0.01383 0.02390 -0.00516 -1375.36740 -3.44746 478.07683 0.00104 0.00000 0.00000 0.00000 + C 3.47161 3.50582 -0.58616 -0.01986 -0.02477 0.00331 308.11207 -679.75137 -366.47257 0.00104 0.00000 0.00000 0.00000 + C 7.19372 2.61925 10.60971 0.01896 0.02204 0.01840 164.38065 -116.06553 -346.75081 -0.01473 0.00000 0.00000 0.00000 + C 1.51223 2.64594 10.66728 0.00716 0.02245 -0.03192 178.45459 -567.81995 652.01515 -0.01831 0.00000 0.00000 0.00000 + C -0.58023 3.87791 10.61277 -0.02901 -0.02457 -0.01433 294.07957 788.87491 -706.15906 0.00892 0.00000 0.00000 0.00000 + C 0.81970 3.91701 10.52456 0.01710 -0.02447 0.01931 -339.15521 98.51396 178.98096 -0.00470 0.00000 0.00000 0.00000 +32 +time= 957.000 (fs) Energy= -186.52576 (Hartree) Temperature= 411.772 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.62235 -0.25187 -0.58896 -0.05308 0.08215 0.00833 342.71417 -74.63660 -580.59788 0.00757 0.00000 0.00000 0.00000 + C -0.07659 -0.12013 -0.68958 -0.04259 -0.04301 0.01993 880.18636 547.29232 -690.88012 -0.00704 0.00000 0.00000 0.00000 + C 6.25472 1.05305 -0.53326 0.04393 -0.03294 -0.01137 381.01543 -370.04942 -366.39397 -0.01264 0.00000 0.00000 0.00000 + C 7.71923 1.08410 -0.51491 -0.02399 -0.00194 -0.02492 54.57772 488.40277 -859.17218 -0.01079 0.00000 0.00000 0.00000 + C 2.94102 0.16744 10.57271 0.01070 -0.01670 -0.01969 210.41578 -310.22771 1168.24113 -0.01252 0.00000 0.00000 0.00000 + C 5.77232 0.21343 10.60409 -0.02346 0.00840 0.01041 1536.26729 -105.37197 -1258.91286 -0.01876 0.00000 0.00000 0.00000 + C 3.62877 1.39920 10.62829 0.00731 -0.01969 -0.00011 -130.95228 278.82642 94.04708 0.03125 0.00000 0.00000 0.00000 + C 5.01189 1.46080 10.67508 0.07527 -0.01171 -0.00468 193.22947 83.55999 -330.33789 -0.00883 0.00000 0.00000 0.00000 + C 5.54545 2.24569 -0.64553 0.04970 0.02834 0.00527 -724.40270 581.04063 -494.91000 0.00858 0.00000 0.00000 0.00000 + C -0.10767 2.32480 -0.58252 0.02264 -0.03566 0.00174 -1114.75060 237.87628 -563.97308 0.01551 0.00000 0.00000 0.00000 + C 6.30529 3.51708 -0.72281 0.00173 -0.06602 0.01388 -376.46784 67.82608 212.99689 0.00416 0.00000 0.00000 0.00000 + C 7.71538 3.49992 -0.70469 0.00524 0.05828 0.00395 -196.90129 -16.29090 -890.44600 -0.00341 0.00000 0.00000 0.00000 + C 2.94640 2.58698 10.56984 -0.02933 0.04658 0.00088 40.83542 451.38751 890.17508 0.00841 0.00000 0.00000 0.00000 + C 5.78688 2.70985 10.73313 -0.02661 -0.04338 -0.02029 352.21439 66.78512 -919.36180 -0.00692 0.00000 0.00000 0.00000 + C 3.66752 3.81723 10.43453 -0.04717 0.03392 0.04187 -98.73826 -39.71523 503.39654 -0.01761 0.00000 0.00000 0.00000 + C 5.02741 3.90913 10.64818 0.05325 -0.00493 -0.01492 432.73400 70.88250 153.48923 0.02742 0.00000 0.00000 0.00000 + C 1.30390 -0.19364 -0.62374 0.03120 0.00500 -0.00023 -825.57741 -294.86001 238.58354 0.01488 0.00000 0.00000 0.00000 + C 4.15653 -0.20890 -0.49574 0.02728 -0.00316 -0.02326 -434.12679 163.17764 1018.87476 -0.00346 0.00000 0.00000 0.00000 + C 2.04858 1.00882 -0.61197 -0.02552 0.03318 0.01436 -621.31316 -65.02323 644.22628 -0.00758 0.00000 0.00000 0.00000 + C 3.44262 1.01611 -0.55605 0.02505 0.00945 0.00118 202.66673 -580.64595 844.91817 -0.00344 0.00000 0.00000 0.00000 + C 7.19828 0.14876 10.58641 -0.00507 0.03179 0.00582 282.30281 -70.01651 627.66802 0.00676 0.00000 0.00000 0.00000 + C 1.54476 0.23265 10.51785 -0.02161 -0.03078 0.00851 387.43431 290.66801 -562.90398 0.00678 0.00000 0.00000 0.00000 + C -0.60007 1.38037 10.60556 -0.03247 0.01691 -0.00306 -497.23763 -205.65181 492.88595 0.00336 0.00000 0.00000 0.00000 + C 0.79422 1.43171 10.59982 0.02258 -0.00298 0.00336 -47.62193 -511.09090 90.37335 0.01430 0.00000 0.00000 0.00000 + C 1.33020 2.29208 -0.54904 -0.00825 -0.03855 -0.01294 558.22146 0.99968 -369.42582 -0.00629 0.00000 0.00000 0.00000 + C 4.18370 2.25863 -0.60847 -0.05426 -0.00256 0.00326 -50.91958 -183.10051 1060.88395 0.00633 0.00000 0.00000 0.00000 + C 2.01406 3.48507 -0.57027 0.03009 0.02187 -0.00676 -1318.21781 95.38546 456.71302 0.00097 0.00000 0.00000 0.00000 + C 3.47387 3.49800 -0.58969 -0.02900 -0.01447 0.00765 226.00033 -782.16931 -352.82485 -0.00335 0.00000 0.00000 0.00000 + C 7.19615 2.61900 10.60700 0.01894 0.02423 0.01762 242.74008 -24.93131 -270.70419 -0.01670 0.00000 0.00000 0.00000 + C 1.51431 2.64120 10.67248 0.00200 0.02670 -0.03194 208.03309 -474.98043 520.01620 -0.02010 0.00000 0.00000 0.00000 + C -0.57849 3.88478 10.60512 -0.02867 -0.03427 -0.01152 174.12084 687.28940 -765.42123 0.00920 0.00000 0.00000 0.00000 + C 0.81701 3.91699 10.52715 0.02410 -0.02408 0.01786 -268.48240 -2.63803 258.77664 -0.00605 0.00000 0.00000 0.00000 +32 +time= 958.000 (fs) Energy= -186.52544 (Hartree) Temperature= 402.268 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.62358 -0.24922 -0.59442 -0.05521 0.07928 0.01085 123.27420 265.01895 -546.20054 0.00846 0.00000 0.00000 0.00000 + C -0.06955 -0.11643 -0.69566 -0.05707 -0.04406 0.01938 704.11912 369.45642 -608.49522 -0.00706 0.00000 0.00000 0.00000 + C 6.26034 1.04798 -0.53739 0.03484 -0.02099 -0.01318 562.64983 -506.23223 -413.44668 -0.01481 0.00000 0.00000 0.00000 + C 7.71879 1.08891 -0.52454 -0.02336 -0.00792 -0.02384 -44.60077 480.40168 -962.22211 -0.00803 0.00000 0.00000 0.00000 + C 2.94356 0.16365 10.58357 0.00918 -0.01010 -0.02212 254.67066 -379.25429 1086.80206 -0.01034 0.00000 0.00000 0.00000 + C 5.78672 0.21272 10.59193 -0.03754 0.00833 0.01428 1439.29572 -70.66010 -1215.87983 -0.01815 0.00000 0.00000 0.00000 + C 3.62776 1.40117 10.62923 0.01233 -0.02027 0.00122 -100.74166 197.42463 93.56275 0.02741 0.00000 0.00000 0.00000 + C 5.01694 1.46115 10.67158 0.07155 -0.01322 -0.00627 504.45818 35.13717 -349.69826 -0.01117 0.00000 0.00000 0.00000 + C 5.54026 2.25268 -0.65026 0.05792 0.01564 0.00836 -518.89887 698.22039 -473.16388 0.00561 0.00000 0.00000 0.00000 + C -0.11789 2.32571 -0.58809 0.03455 -0.03341 0.00102 -1021.13228 90.45547 -556.81854 0.01547 0.00000 0.00000 0.00000 + C 6.30160 3.51503 -0.72011 0.00273 -0.06144 0.01086 -369.31405 -205.11864 270.34759 0.00642 0.00000 0.00000 0.00000 + C 7.71363 3.50216 -0.71343 0.00459 0.05878 0.00512 -175.22270 224.67040 -874.13127 -0.00593 0.00000 0.00000 0.00000 + C 2.94559 2.59342 10.57878 -0.02736 0.03818 -0.00006 -80.40680 643.99400 893.79269 0.01083 0.00000 0.00000 0.00000 + C 5.78930 2.70873 10.72310 -0.02613 -0.04188 -0.01791 242.21748 -112.57685 -1003.27345 -0.00264 0.00000 0.00000 0.00000 + C 3.66458 3.81823 10.44129 -0.03709 0.03553 0.04279 -293.76098 100.53697 676.48149 -0.01714 0.00000 0.00000 0.00000 + C 5.03394 3.90963 10.64910 0.04798 -0.00444 -0.01794 652.91380 50.48600 91.79763 0.02264 0.00000 0.00000 0.00000 + C 1.29693 -0.19639 -0.62136 0.03907 0.01017 0.00002 -696.56897 -274.17556 237.61106 0.01949 0.00000 0.00000 0.00000 + C 4.15332 -0.20740 -0.48652 0.03131 -0.01194 -0.02622 -321.34534 150.13097 922.67715 -0.00342 0.00000 0.00000 0.00000 + C 2.04131 1.00955 -0.60494 -0.01431 0.03012 0.01328 -726.82223 72.17963 703.55686 -0.01157 0.00000 0.00000 0.00000 + C 3.44569 1.01069 -0.54755 0.01332 0.01372 0.00146 306.23668 -541.58167 849.77971 -0.00348 0.00000 0.00000 0.00000 + C 7.20089 0.14937 10.59293 -0.00358 0.03245 0.00209 261.35824 61.41589 651.70052 0.01295 0.00000 0.00000 0.00000 + C 1.54774 0.23428 10.51257 -0.02364 -0.03627 0.01170 298.09990 163.42144 -527.72928 0.00774 0.00000 0.00000 0.00000 + C -0.60639 1.37901 10.61036 -0.02150 0.02002 -0.00366 -631.46553 -135.74732 480.21555 0.00182 0.00000 0.00000 0.00000 + C 0.79468 1.42647 10.60086 0.02000 0.00166 0.00334 45.73033 -523.42644 104.25296 0.01274 0.00000 0.00000 0.00000 + C 1.33544 2.29050 -0.55326 -0.02286 -0.03855 -0.01133 524.09564 -158.38763 -422.93565 -0.00510 0.00000 0.00000 0.00000 + C 4.18095 2.25670 -0.59773 -0.05284 -0.00436 0.00055 -275.26753 -193.67255 1074.33367 0.01062 0.00000 0.00000 0.00000 + C 2.00212 3.48693 -0.56598 0.04386 0.01802 -0.00815 -1193.81385 185.82279 428.75542 0.00060 0.00000 0.00000 0.00000 + C 3.47493 3.48958 -0.59290 -0.03636 -0.00307 0.01190 106.12258 -841.99521 -321.21139 -0.00726 0.00000 0.00000 0.00000 + C 7.19936 2.61975 10.60503 0.01705 0.02529 0.01648 321.04176 75.24149 -197.87175 -0.01786 0.00000 0.00000 0.00000 + C 1.51648 2.63755 10.67636 -0.00332 0.02924 -0.03143 216.30824 -364.58762 387.91619 -0.02054 0.00000 0.00000 0.00000 + C -0.57794 3.89023 10.59699 -0.02660 -0.04150 -0.00851 55.60187 545.61703 -813.08448 0.00875 0.00000 0.00000 0.00000 + C 0.81533 3.91596 10.53047 0.02841 -0.02301 0.01602 -168.83268 -102.21523 332.57902 -0.00706 0.00000 0.00000 0.00000 +32 +time= 959.000 (fs) Energy= -186.52739 (Hartree) Temperature= 407.815 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.62253 -0.24329 -0.59944 -0.05323 0.06936 0.01258 -104.99196 592.82141 -501.35409 0.00830 0.00000 0.00000 0.00000 + C -0.06487 -0.11456 -0.70095 -0.06793 -0.04318 0.01854 468.19154 187.28630 -528.40041 -0.00690 0.00000 0.00000 0.00000 + C 6.26741 1.04205 -0.54207 0.02415 -0.00804 -0.01472 706.69689 -593.03209 -467.96245 -0.01544 0.00000 0.00000 0.00000 + C 7.71737 1.09338 -0.53514 -0.02099 -0.01448 -0.02247 -141.18967 447.66823 -1060.79790 -0.00468 0.00000 0.00000 0.00000 + C 2.94649 0.15944 10.59353 0.00654 -0.00234 -0.02400 292.64433 -421.00964 995.33426 -0.00707 0.00000 0.00000 0.00000 + C 5.79956 0.21236 10.58037 -0.04882 0.00749 0.01780 1284.08588 -36.20491 -1156.85457 -0.01662 0.00000 0.00000 0.00000 + C 3.62726 1.40231 10.63021 0.01733 -0.01848 0.00235 -49.74195 113.59382 98.60851 0.02180 0.00000 0.00000 0.00000 + C 5.02494 1.46096 10.66782 0.06317 -0.01467 -0.00778 800.27935 -19.50836 -375.63276 -0.01274 0.00000 0.00000 0.00000 + C 5.53747 2.26031 -0.65465 0.06087 0.00254 0.01142 -279.42043 762.88399 -438.61302 0.00232 0.00000 0.00000 0.00000 + C -0.12667 2.32523 -0.59362 0.04341 -0.02840 -0.00013 -878.27719 -47.68630 -552.61650 0.01462 0.00000 0.00000 0.00000 + C 6.29802 3.51044 -0.71696 0.00210 -0.05023 0.00818 -358.00735 -459.16715 315.23119 0.00806 0.00000 0.00000 0.00000 + C 7.71207 3.50684 -0.72196 0.00427 0.05451 0.00667 -156.22540 467.70240 -852.96737 -0.00805 0.00000 0.00000 0.00000 + C 2.94366 2.60144 10.58772 -0.02338 0.02726 -0.00086 -193.53519 801.85547 893.53543 0.01283 0.00000 0.00000 0.00000 + C 5.79064 2.70587 10.71232 -0.02321 -0.03839 -0.01545 134.17508 -285.71749 -1077.33129 0.00157 0.00000 0.00000 0.00000 + C 3.66011 3.82071 10.44982 -0.02411 0.03577 0.04309 -447.10864 247.44639 853.37464 -0.01614 0.00000 0.00000 0.00000 + C 5.04245 3.90995 10.64928 0.03921 -0.00445 -0.02075 851.31375 32.12145 17.59538 0.01676 0.00000 0.00000 0.00000 + C 1.29158 -0.19871 -0.61899 0.04401 0.01497 0.00036 -535.03859 -232.12936 237.66366 0.02307 0.00000 0.00000 0.00000 + C 4.15140 -0.20639 -0.47837 0.03344 -0.01920 -0.02880 -191.88005 100.77639 814.23844 -0.00327 0.00000 0.00000 0.00000 + C 2.03345 1.01151 -0.59735 -0.00260 0.02535 0.01209 -785.99533 196.71215 758.47189 -0.01465 0.00000 0.00000 0.00000 + C 3.44930 1.00584 -0.53899 0.00120 0.01743 0.00165 361.32114 -484.85134 855.80339 -0.00316 0.00000 0.00000 0.00000 + C 7.20336 0.15133 10.59953 -0.00206 0.03098 -0.00151 246.56337 195.59540 660.30932 0.01847 0.00000 0.00000 0.00000 + C 1.54975 0.23442 10.50777 -0.02423 -0.04021 0.01485 200.38612 13.44857 -479.37363 0.00834 0.00000 0.00000 0.00000 + C -0.61359 1.37848 10.61501 -0.00852 0.02292 -0.00409 -720.32880 -52.99839 465.08948 0.00051 0.00000 0.00000 0.00000 + C 0.79596 1.42131 10.60204 0.01609 0.00604 0.00318 128.44938 -516.54769 118.06442 0.01019 0.00000 0.00000 0.00000 + C 1.33974 2.28732 -0.55796 -0.03496 -0.03535 -0.00957 429.58426 -317.77453 -469.77701 -0.00366 0.00000 0.00000 0.00000 + C 4.17601 2.25458 -0.58697 -0.04639 -0.00601 -0.00211 -493.73188 -211.70493 1076.59131 0.01388 0.00000 0.00000 0.00000 + C 1.99200 3.48953 -0.56203 0.05446 0.01232 -0.00937 -1012.44849 260.31741 395.05953 -0.00009 0.00000 0.00000 0.00000 + C 3.47449 3.48103 -0.59562 -0.04167 0.00847 0.01584 -44.20504 -854.69956 -272.03058 -0.01034 0.00000 0.00000 0.00000 + C 7.20327 2.62155 10.60373 0.01339 0.02527 0.01503 391.54553 179.81766 -129.76025 -0.01816 0.00000 0.00000 0.00000 + C 1.51850 2.63511 10.67894 -0.00840 0.03006 -0.03036 202.58216 -243.70644 257.97181 -0.01966 0.00000 0.00000 0.00000 + C -0.57848 3.89397 10.58851 -0.02303 -0.04579 -0.00535 -54.34779 374.04993 -848.27073 0.00754 0.00000 0.00000 0.00000 + C 0.81481 3.91399 10.53446 0.02978 -0.02140 0.01386 -51.34505 -197.35879 398.79990 -0.00762 0.00000 0.00000 0.00000 +32 +time= 960.000 (fs) Energy= -186.53109 (Hartree) Temperature= 427.081 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.61928 -0.23449 -0.60393 -0.04793 0.05360 0.01367 -325.07777 879.55901 -449.36144 0.00724 0.00000 0.00000 0.00000 + C -0.06299 -0.11447 -0.70546 -0.07379 -0.04067 0.01755 187.36452 8.74127 -451.77363 -0.00666 0.00000 0.00000 0.00000 + C 6.27548 1.03579 -0.54736 0.01244 0.00496 -0.01590 806.55452 -626.27619 -528.84404 -0.01457 0.00000 0.00000 0.00000 + C 7.71509 1.09726 -0.54668 -0.01707 -0.02098 -0.02084 -227.94637 387.78407 -1153.70993 -0.00085 0.00000 0.00000 0.00000 + C 2.94969 0.15513 10.60249 0.00293 0.00634 -0.02526 319.68013 -430.71737 896.08377 -0.00297 0.00000 0.00000 0.00000 + C 5.81038 0.21230 10.56953 -0.05658 0.00602 0.02092 1082.25500 -5.24669 -1083.27487 -0.01434 0.00000 0.00000 0.00000 + C 3.62748 1.40268 10.63130 0.02180 -0.01474 0.00323 21.91285 37.15711 108.29830 0.01484 0.00000 0.00000 0.00000 + C 5.03555 1.46016 10.66375 0.05095 -0.01615 -0.00904 1061.46399 -80.18616 -407.80642 -0.01348 0.00000 0.00000 0.00000 + C 5.53719 2.26804 -0.65856 0.05832 -0.01042 0.01441 -27.73811 773.37247 -391.41477 -0.00103 0.00000 0.00000 0.00000 + C -0.13366 2.32358 -0.59915 0.04917 -0.02111 -0.00171 -698.77107 -165.12509 -553.18532 0.01293 0.00000 0.00000 0.00000 + C 6.29452 3.50377 -0.71346 0.00067 -0.03354 0.00578 -349.32043 -666.86762 349.03469 0.00921 0.00000 0.00000 0.00000 + C 7.71068 3.51377 -0.73022 0.00415 0.04581 0.00854 -138.57392 693.04258 -825.40900 -0.00966 0.00000 0.00000 0.00000 + C 2.94076 2.61058 10.59662 -0.01769 0.01481 -0.00163 -290.17887 914.53251 889.93394 0.01415 0.00000 0.00000 0.00000 + C 5.79102 2.70143 10.70091 -0.01807 -0.03301 -0.01293 38.23505 -444.46356 -1141.22400 0.00548 0.00000 0.00000 0.00000 + C 3.65464 3.82466 10.46014 -0.00943 0.03427 0.04256 -546.76311 395.31831 1031.48863 -0.01457 0.00000 0.00000 0.00000 + C 5.05259 3.91009 10.64860 0.02793 -0.00486 -0.02304 1013.46026 13.72901 -68.22031 0.01025 0.00000 0.00000 0.00000 + C 1.28805 -0.20041 -0.61659 0.04525 0.01905 0.00065 -353.06845 -170.25460 239.13674 0.02528 0.00000 0.00000 0.00000 + C 4.15087 -0.20617 -0.47142 0.03344 -0.02411 -0.03090 -53.61393 21.39244 695.13628 -0.00317 0.00000 0.00000 0.00000 + C 2.02548 1.01453 -0.58927 0.00874 0.01909 0.01075 -796.74373 301.52586 808.43747 -0.01642 0.00000 0.00000 0.00000 + C 3.45296 1.00171 -0.53037 -0.01019 0.02013 0.00177 366.31163 -412.80245 862.61735 -0.00255 0.00000 0.00000 0.00000 + C 7.20574 0.15457 10.60607 -0.00076 0.02732 -0.00496 238.07859 323.68720 654.02817 0.02297 0.00000 0.00000 0.00000 + C 1.55075 0.23289 10.50359 -0.02349 -0.04224 0.01788 100.21507 -152.81428 -418.00910 0.00845 0.00000 0.00000 0.00000 + C -0.62115 1.37890 10.61949 0.00539 0.02537 -0.00440 -755.53680 41.74539 448.14630 -0.00041 0.00000 0.00000 0.00000 + C 0.79791 1.41639 10.60335 0.01142 0.00985 0.00287 195.00429 -491.59678 131.20374 0.00684 0.00000 0.00000 0.00000 + C 1.34259 2.28268 -0.56306 -0.04416 -0.02884 -0.00771 285.03735 -463.94808 -509.38161 -0.00218 0.00000 0.00000 0.00000 + C 4.16916 2.25221 -0.57629 -0.03565 -0.00718 -0.00475 -685.50491 -236.56878 1067.86183 0.01585 0.00000 0.00000 0.00000 + C 1.98413 3.49264 -0.55847 0.06149 0.00512 -0.01040 -787.25138 311.25824 356.30474 -0.00100 0.00000 0.00000 0.00000 + C 3.47232 3.47284 -0.59769 -0.04472 0.01909 0.01937 -216.48322 -819.70821 -206.55627 -0.01240 0.00000 0.00000 0.00000 + C 7.20774 2.62439 10.60305 0.00822 0.02400 0.01327 446.92428 284.27678 -67.65121 -0.01759 0.00000 0.00000 0.00000 + C 1.52018 2.63392 10.68027 -0.01285 0.02918 -0.02881 167.85544 -119.42335 132.43589 -0.01759 0.00000 0.00000 0.00000 + C -0.57997 3.89582 10.57980 -0.01822 -0.04675 -0.00204 -149.56941 184.73501 -870.42248 0.00563 0.00000 0.00000 0.00000 + C 0.81553 3.91113 10.53902 0.02823 -0.01941 0.01142 71.78851 -285.85805 456.09656 -0.00764 0.00000 0.00000 0.00000 +32 +time= 961.000 (fs) Energy= -186.53553 (Hartree) Temperature= 454.781 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.61405 -0.22348 -0.60786 -0.04024 0.03411 0.01422 -523.24803 1101.16437 -392.88685 0.00559 0.00000 0.00000 0.00000 + C -0.06417 -0.11607 -0.70926 -0.07384 -0.03672 0.01652 -117.70494 -159.39347 -379.26043 -0.00637 0.00000 0.00000 0.00000 + C 6.28406 1.02973 -0.55331 0.00026 0.01729 -0.01663 857.98994 -605.77586 -594.60515 -0.01247 0.00000 0.00000 0.00000 + C 7.71211 1.10027 -0.55908 -0.01182 -0.02668 -0.01903 -298.53003 301.05914 -1239.91821 0.00326 0.00000 0.00000 0.00000 + C 2.95300 0.15108 10.61040 -0.00136 0.01559 -0.02593 331.79744 -404.49977 791.61415 0.00167 0.00000 0.00000 0.00000 + C 5.81886 0.21250 10.55956 -0.06035 0.00398 0.02357 848.32752 19.63918 -996.82254 -0.01146 0.00000 0.00000 0.00000 + C 3.62860 1.40244 10.63251 0.02530 -0.00963 0.00384 112.04566 -23.79589 121.61982 0.00703 0.00000 0.00000 0.00000 + C 5.04827 1.45869 10.65929 0.03583 -0.01760 -0.01004 1272.12860 -146.95679 -445.24006 -0.01335 0.00000 0.00000 0.00000 + C 5.53932 2.27534 -0.66188 0.05081 -0.02283 0.01725 213.39504 730.27571 -331.86523 -0.00419 0.00000 0.00000 0.00000 + C -0.13861 2.32105 -0.60475 0.05187 -0.01250 -0.00358 -495.46092 -252.41598 -560.30358 0.01045 0.00000 0.00000 0.00000 + C 6.29106 3.49571 -0.70974 -0.00047 -0.01321 0.00346 -346.52314 -805.55260 372.88292 0.01001 0.00000 0.00000 0.00000 + C 7.70947 3.52259 -0.73812 0.00394 0.03334 0.01064 -121.39753 882.42773 -790.15590 -0.01069 0.00000 0.00000 0.00000 + C 2.93712 2.62034 10.60545 -0.01071 0.00192 -0.00235 -363.30525 975.78697 883.14542 0.01457 0.00000 0.00000 0.00000 + C 5.79066 2.69562 10.68897 -0.01112 -0.02583 -0.01038 -36.47010 -580.94129 -1194.72254 0.00884 0.00000 0.00000 0.00000 + C 3.64878 3.83003 10.47221 0.00568 0.03070 0.04114 -585.72504 537.01625 1207.42937 -0.01241 0.00000 0.00000 0.00000 + C 5.06388 3.91003 10.64696 0.01516 -0.00563 -0.02456 1128.96350 -6.36276 -163.51319 0.00355 0.00000 0.00000 0.00000 + C 1.28639 -0.20132 -0.61418 0.04250 0.02209 0.00078 -165.96121 -91.48316 241.77897 0.02586 0.00000 0.00000 0.00000 + C 4.15171 -0.20696 -0.46575 0.03101 -0.02621 -0.03241 84.64531 -78.28324 567.35632 -0.00325 0.00000 0.00000 0.00000 + C 2.01787 1.01833 -0.58074 0.01889 0.01164 0.00930 -760.60957 380.44421 852.85758 -0.01671 0.00000 0.00000 0.00000 + C 3.45620 0.99842 -0.52167 -0.01992 0.02153 0.00189 324.17669 -329.56876 869.89567 -0.00177 0.00000 0.00000 0.00000 + C 7.20809 0.15893 10.61241 0.00006 0.02171 -0.00830 234.94509 436.62939 633.46319 0.02612 0.00000 0.00000 0.00000 + C 1.55078 0.22962 10.50015 -0.02159 -0.04210 0.02079 3.11902 -327.45808 -344.10538 0.00801 0.00000 0.00000 0.00000 + C -0.62848 1.38036 10.62379 0.01931 0.02720 -0.00459 -733.25574 146.65646 429.90990 -0.00084 0.00000 0.00000 0.00000 + C 0.80034 1.41188 10.60478 0.00651 0.01292 0.00243 242.23648 -450.87879 143.01681 0.00293 0.00000 0.00000 0.00000 + C 1.34361 2.27685 -0.56847 -0.05026 -0.01933 -0.00578 102.45804 -583.19637 -541.31415 -0.00083 0.00000 0.00000 0.00000 + C 4.16083 2.24955 -0.56581 -0.02206 -0.00757 -0.00737 -832.90158 -266.24837 1048.17536 0.01649 0.00000 0.00000 0.00000 + C 1.97880 3.49597 -0.55534 0.06470 -0.00289 -0.01126 -533.00133 332.41553 313.27315 -0.00198 0.00000 0.00000 0.00000 + C 3.46831 3.46543 -0.59895 -0.04520 0.02802 0.02236 -401.37022 -740.78523 -126.49821 -0.01339 0.00000 0.00000 0.00000 + C 7.21255 2.62823 10.60292 0.00192 0.02151 0.01122 480.92094 383.50937 -12.84428 -0.01622 0.00000 0.00000 0.00000 + C 1.52133 2.63393 10.68040 -0.01629 0.02665 -0.02683 114.72372 1.22724 13.28051 -0.01450 0.00000 0.00000 0.00000 + C -0.58222 3.89574 10.57101 -0.01255 -0.04430 0.00144 -224.91003 -8.55710 -878.90658 0.00313 0.00000 0.00000 0.00000 + C 0.81742 3.90747 10.54405 0.02402 -0.01707 0.00870 188.50168 -366.09802 503.26315 -0.00706 0.00000 0.00000 0.00000 +32 +time= 962.000 (fs) Energy= -186.53961 (Hartree) Temperature= 483.671 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.60715 -0.21106 -0.61120 -0.03105 0.01314 0.01440 -689.60012 1242.16719 -334.14992 0.00371 0.00000 0.00000 0.00000 + C -0.06840 -0.11918 -0.71237 -0.06793 -0.03138 0.01552 -423.01811 -311.24566 -311.03150 -0.00597 0.00000 0.00000 0.00000 + C 6.29265 1.02439 -0.55994 -0.01191 0.02821 -0.01692 859.07462 -534.32270 -663.42889 -0.00953 0.00000 0.00000 0.00000 + C 7.70864 1.10218 -0.57227 -0.00556 -0.03096 -0.01709 -347.38436 190.72898 -1318.65204 0.00731 0.00000 0.00000 0.00000 + C 2.95627 0.14768 10.61725 -0.00606 0.02492 -0.02602 326.17491 -340.07566 684.32214 0.00653 0.00000 0.00000 0.00000 + C 5.82485 0.21286 10.55057 -0.05989 0.00145 0.02576 598.82955 36.08515 -899.43452 -0.00814 0.00000 0.00000 0.00000 + C 3.63077 1.40181 10.63389 0.02750 -0.00379 0.00418 216.66933 -63.62100 137.44661 -0.00109 0.00000 0.00000 0.00000 + C 5.06248 1.45649 10.65442 0.01884 -0.01891 -0.01062 1420.27475 -219.72002 -486.82574 -0.01233 0.00000 0.00000 0.00000 + C 5.54356 2.28170 -0.66449 0.03963 -0.03430 0.01981 423.48025 635.88794 -260.59817 -0.00696 0.00000 0.00000 0.00000 + C -0.14142 2.31801 -0.61050 0.05179 -0.00362 -0.00557 -280.98361 -304.09692 -575.15767 0.00726 0.00000 0.00000 0.00000 + C 6.28757 3.48711 -0.70586 -0.00058 0.00853 0.00119 -348.46469 -860.17067 387.12446 0.01056 0.00000 0.00000 0.00000 + C 7.70842 3.53280 -0.74558 0.00322 0.01808 0.01274 -105.11066 1020.26664 -746.24499 -0.01107 0.00000 0.00000 0.00000 + C 2.93305 2.63018 10.61418 -0.00286 -0.01026 -0.00311 -407.56855 983.72569 873.36127 0.01397 0.00000 0.00000 0.00000 + C 5.78983 2.68874 10.67659 -0.00298 -0.01711 -0.00781 -82.45562 -687.76993 -1237.72624 0.01146 0.00000 0.00000 0.00000 + C 3.64316 3.83667 10.48599 0.02013 0.02501 0.03883 -562.21928 663.94394 1377.46446 -0.00974 0.00000 0.00000 0.00000 + C 5.07580 3.90973 10.64431 0.00185 -0.00671 -0.02522 1191.65066 -29.63668 -265.13224 -0.00293 0.00000 0.00000 0.00000 + C 1.28649 -0.20133 -0.61173 0.03609 0.02368 0.00073 9.74290 -0.17980 244.92666 0.02473 0.00000 0.00000 0.00000 + C 4.15384 -0.20882 -0.46142 0.02596 -0.02539 -0.03322 212.84540 -186.66773 433.29384 -0.00353 0.00000 0.00000 0.00000 + C 2.01105 1.02262 -0.57183 0.02729 0.00342 0.00776 -682.51686 428.56715 891.22106 -0.01555 0.00000 0.00000 0.00000 + C 3.45862 0.99601 -0.51289 -0.02736 0.02140 0.00198 241.82329 -240.57726 877.62115 -0.00094 0.00000 0.00000 0.00000 + C 7.21044 0.16420 10.61840 0.00019 0.01470 -0.01156 235.20067 526.38389 599.09144 0.02767 0.00000 0.00000 0.00000 + C 1.54992 0.22460 10.49757 -0.01880 -0.03965 0.02345 -86.16203 -501.53973 -258.22508 0.00695 0.00000 0.00000 0.00000 + C -0.63501 1.38295 10.62790 0.03224 0.02802 -0.00469 -653.42874 259.09831 410.85369 -0.00075 0.00000 0.00000 0.00000 + C 0.80303 1.40791 10.60631 0.00180 0.01506 0.00186 269.13465 -397.45860 153.00527 -0.00129 0.00000 0.00000 0.00000 + C 1.34256 2.27022 -0.57412 -0.05322 -0.00765 -0.00381 -105.33464 -663.12203 -565.27472 0.00032 0.00000 0.00000 0.00000 + C 4.15159 2.24658 -0.55563 -0.00733 -0.00688 -0.00996 -924.12206 -297.56379 1017.64057 0.01588 0.00000 0.00000 0.00000 + C 1.97614 3.49917 -0.55267 0.06402 -0.01076 -0.01195 -265.49063 320.45488 266.64829 -0.00284 0.00000 0.00000 0.00000 + C 3.46243 3.45918 -0.59930 -0.04282 0.03459 0.02476 -588.26074 -624.95275 -34.10496 -0.01337 0.00000 0.00000 0.00000 + C 7.21744 2.63295 10.60326 -0.00505 0.01770 0.00898 488.85904 472.41071 33.49598 -0.01410 0.00000 0.00000 0.00000 + C 1.52180 2.63504 10.67942 -0.01831 0.02255 -0.02448 47.37071 111.40923 -97.69830 -0.01063 0.00000 0.00000 0.00000 + C -0.58499 3.89382 10.56228 -0.00635 -0.03850 0.00511 -276.81519 -191.72064 -873.00890 0.00023 0.00000 0.00000 0.00000 + C 0.82029 3.90310 10.54944 0.01754 -0.01444 0.00579 287.80515 -436.68813 539.17701 -0.00582 0.00000 0.00000 0.00000 +32 +time= 963.000 (fs) Energy= -186.54247 (Hartree) Temperature= 507.016 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.59897 -0.19809 -0.61395 -0.02100 -0.00720 0.01421 -817.98505 1296.47544 -274.73248 0.00195 0.00000 0.00000 0.00000 + C -0.07544 -0.12359 -0.71484 -0.05660 -0.02458 0.01454 -703.85779 -441.02265 -246.98785 -0.00531 0.00000 0.00000 0.00000 + C 6.30075 1.02021 -0.56727 -0.02363 0.03714 -0.01680 809.82290 -417.69703 -733.51007 -0.00613 0.00000 0.00000 0.00000 + C 7.70493 1.10281 -0.58616 0.00127 -0.03333 -0.01502 -370.39160 62.68777 -1389.39799 0.01093 0.00000 0.00000 0.00000 + C 2.95928 0.14531 10.62301 -0.01075 0.03378 -0.02557 301.09992 -237.06345 576.64082 0.01127 0.00000 0.00000 0.00000 + C 5.82836 0.21328 10.54264 -0.05532 -0.00152 0.02741 351.19530 42.05599 -793.04169 -0.00452 0.00000 0.00000 0.00000 + C 3.63407 1.40101 10.63543 0.02818 0.00222 0.00428 330.35532 -79.28734 154.61989 -0.00901 0.00000 0.00000 0.00000 + C 5.07746 1.45351 10.64912 0.00105 -0.01979 -0.01077 1498.15612 -297.93485 -530.85974 -0.01048 0.00000 0.00000 0.00000 + C 5.54943 2.28664 -0.66627 0.02622 -0.04426 0.02190 587.31706 494.07108 -178.79214 -0.00923 0.00000 0.00000 0.00000 + C -0.14209 2.31482 -0.61649 0.04906 0.00438 -0.00755 -66.84227 -319.07589 -598.30057 0.00354 0.00000 0.00000 0.00000 + C 6.28406 3.47886 -0.70195 0.00064 0.02960 -0.00102 -350.86431 -824.93808 391.92370 0.01082 0.00000 0.00000 0.00000 + C 7.70750 3.54375 -0.75252 0.00159 0.00094 0.01479 -91.81762 1094.98686 -693.66027 -0.01077 0.00000 0.00000 0.00000 + C 2.92885 2.63959 10.62278 0.00533 -0.02079 -0.00390 -419.38204 941.30793 860.39647 0.01233 0.00000 0.00000 0.00000 + C 5.78889 2.68115 10.66389 0.00563 -0.00725 -0.00524 -94.79154 -758.50720 -1270.11655 0.01317 0.00000 0.00000 0.00000 + C 3.63837 3.84434 10.50137 0.03292 0.01732 0.03566 -479.00418 767.33124 1537.92400 -0.00671 0.00000 0.00000 0.00000 + C 5.08779 3.90916 10.64061 -0.01123 -0.00804 -0.02497 1199.28945 -57.38117 -369.49738 -0.00883 0.00000 0.00000 0.00000 + C 1.28808 -0.20035 -0.60925 0.02706 0.02356 0.00056 158.97613 97.72394 247.84899 0.02194 0.00000 0.00000 0.00000 + C 4.15704 -0.21174 -0.45846 0.01827 -0.02186 -0.03330 320.16773 -291.67827 295.82943 -0.00399 0.00000 0.00000 0.00000 + C 2.00535 1.02704 -0.56259 0.03350 -0.00489 0.00610 -569.69941 442.67095 923.18548 -0.01318 0.00000 0.00000 0.00000 + C 3.45991 0.99449 -0.50404 -0.03222 0.01969 0.00205 128.72083 -152.12566 885.70381 -0.00015 0.00000 0.00000 0.00000 + C 7.21280 0.17007 10.62391 -0.00033 0.00691 -0.01475 235.98043 587.14201 551.19166 0.02747 0.00000 0.00000 0.00000 + C 1.54828 0.21795 10.49596 -0.01536 -0.03486 0.02583 -163.88326 -665.48528 -161.36397 0.00532 0.00000 0.00000 0.00000 + C -0.64022 1.38670 10.63181 0.04341 0.02761 -0.00475 -520.12974 374.92009 391.37050 -0.00023 0.00000 0.00000 0.00000 + C 0.80579 1.40456 10.60792 -0.00236 0.01620 0.00115 276.55721 -335.22367 160.59485 -0.00551 0.00000 0.00000 0.00000 + C 1.33930 2.26327 -0.57993 -0.05302 0.00497 -0.00178 -325.35691 -694.76373 -581.11650 0.00124 0.00000 0.00000 0.00000 + C 4.14204 2.24332 -0.54587 0.00687 -0.00495 -0.01236 -954.41100 -326.03295 976.34481 0.01420 0.00000 0.00000 0.00000 + C 1.97613 3.50193 -0.55050 0.05944 -0.01745 -0.01254 -0.81584 275.95593 217.13089 -0.00339 0.00000 0.00000 0.00000 + C 3.45477 3.45436 -0.59861 -0.03732 0.03834 0.02650 -765.28548 -481.96564 68.15033 -0.01247 0.00000 0.00000 0.00000 + C 7.22212 2.63841 10.60396 -0.01212 0.01264 0.00657 467.97833 545.57023 70.51451 -0.01130 0.00000 0.00000 0.00000 + C 1.52152 2.63709 10.67743 -0.01860 0.01694 -0.02183 -28.33047 204.61310 -199.00086 -0.00624 0.00000 0.00000 0.00000 + C -0.58802 3.89031 10.55376 -0.00001 -0.02974 0.00880 -303.08523 -350.91527 -851.98665 -0.00279 0.00000 0.00000 0.00000 + C 0.82390 3.89814 10.55507 0.00944 -0.01156 0.00276 360.31702 -496.41443 562.99457 -0.00395 0.00000 0.00000 0.00000 +32 +time= 964.000 (fs) Energy= -186.54369 (Hartree) Temperature= 520.522 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.58993 -0.18543 -0.61611 -0.01041 -0.02534 0.01368 -904.82296 1266.67661 -216.12002 0.00054 0.00000 0.00000 0.00000 + C -0.08482 -0.12902 -0.71671 -0.04108 -0.01630 0.01361 -937.86625 -542.66702 -186.99523 -0.00421 0.00000 0.00000 0.00000 + C 6.30787 1.01757 -0.57531 -0.03432 0.04357 -0.01628 712.12906 -264.17769 -803.10139 -0.00262 0.00000 0.00000 0.00000 + C 7.70128 1.10205 -0.60068 0.00812 -0.03349 -0.01292 -365.13594 -75.15023 -1451.63108 0.01375 0.00000 0.00000 0.00000 + C 2.96184 0.14434 10.62772 -0.01490 0.04132 -0.02465 256.64437 -97.43403 470.80474 0.01557 0.00000 0.00000 0.00000 + C 5.82959 0.21364 10.53584 -0.04720 -0.00490 0.02855 122.47778 35.73538 -679.82509 -0.00074 0.00000 0.00000 0.00000 + C 3.63854 1.40031 10.63715 0.02722 0.00792 0.00408 446.84806 -70.14379 172.20927 -0.01621 0.00000 0.00000 0.00000 + C 5.09248 1.44971 10.64336 -0.01658 -0.01981 -0.01042 1502.50502 -379.76770 -575.51167 -0.00799 0.00000 0.00000 0.00000 + C 5.55639 2.28975 -0.66716 0.01219 -0.05186 0.02347 695.73068 311.05850 -88.35565 -0.01094 0.00000 0.00000 0.00000 + C -0.14073 2.31181 -0.62278 0.04386 0.01064 -0.00937 135.97893 -301.00015 -629.64994 -0.00043 0.00000 0.00000 0.00000 + C 6.28058 3.47184 -0.69807 0.00290 0.04812 -0.00317 -348.21422 -702.57373 387.56653 0.01062 0.00000 0.00000 0.00000 + C 7.70665 3.55474 -0.75884 -0.00116 -0.01706 0.01658 -85.24143 1098.86515 -632.63137 -0.00980 0.00000 0.00000 0.00000 + C 2.92488 2.64815 10.63123 0.01346 -0.02902 -0.00469 -397.34819 855.31796 844.15653 0.00979 0.00000 0.00000 0.00000 + C 5.78817 2.67327 10.65097 0.01395 0.00304 -0.00274 -71.51652 -788.50142 -1291.92042 0.01390 0.00000 0.00000 0.00000 + C 3.63494 3.85273 10.51822 0.04326 0.00823 0.03172 -342.87950 838.93431 1685.23339 -0.00355 0.00000 0.00000 0.00000 + C 5.09932 3.90825 10.63589 -0.02338 -0.00953 -0.02383 1152.86755 -90.63773 -472.85664 -0.01388 0.00000 0.00000 0.00000 + C 1.29079 -0.19840 -0.60675 0.01677 0.02146 0.00032 270.86729 195.10954 250.05948 0.01775 0.00000 0.00000 0.00000 + C 4.16100 -0.21556 -0.45688 0.00826 -0.01623 -0.03254 395.70824 -382.09475 158.04082 -0.00452 0.00000 0.00000 0.00000 + C 2.00104 1.03127 -0.55311 0.03713 -0.01251 0.00432 -431.17520 422.42698 948.28748 -0.00996 0.00000 0.00000 0.00000 + C 3.45986 0.99378 -0.49510 -0.03439 0.01675 0.00204 -4.47798 -70.73211 894.06366 0.00059 0.00000 0.00000 0.00000 + C 7.21515 0.17622 10.62881 -0.00137 -0.00084 -0.01786 234.59733 615.69548 490.06858 0.02551 0.00000 0.00000 0.00000 + C 1.54601 0.20985 10.49541 -0.01151 -0.02789 0.02783 -227.38956 -809.64792 -54.70942 0.00320 0.00000 0.00000 0.00000 + C -0.64362 1.39159 10.63553 0.05199 0.02572 -0.00476 -340.66594 489.05369 371.62763 0.00058 0.00000 0.00000 0.00000 + C 0.80846 1.40187 10.60957 -0.00573 0.01634 0.00034 266.78766 -268.24481 165.22034 -0.00945 0.00000 0.00000 0.00000 + C 1.33386 2.25653 -0.58582 -0.04949 0.01723 0.00025 -544.55962 -674.21649 -588.61553 0.00193 0.00000 0.00000 0.00000 + C 4.13278 2.23985 -0.53661 0.01928 -0.00191 -0.01450 -926.02351 -346.52471 925.11845 0.01166 0.00000 0.00000 0.00000 + C 1.97858 3.50397 -0.54885 0.05105 -0.02218 -0.01296 244.95073 203.77168 165.17955 -0.00353 0.00000 0.00000 0.00000 + C 3.44558 3.45112 -0.59684 -0.02860 0.03913 0.02756 -919.58167 -323.47424 177.58054 -0.01082 0.00000 0.00000 0.00000 + C 7.22630 2.64438 10.60494 -0.01878 0.00640 0.00403 417.85724 597.81569 97.53860 -0.00793 0.00000 0.00000 0.00000 + C 1.52047 2.63984 10.67454 -0.01696 0.01002 -0.01896 -105.24441 274.61698 -289.36220 -0.00163 0.00000 0.00000 0.00000 + C -0.59105 3.88557 10.54561 0.00614 -0.01861 0.01249 -303.13968 -473.87702 -815.73510 -0.00568 0.00000 0.00000 0.00000 + C 0.82789 3.89270 10.56082 0.00032 -0.00838 -0.00033 399.33266 -544.21242 574.26516 -0.00150 0.00000 0.00000 0.00000 +32 +time= 965.000 (fs) Energy= -186.54336 (Hartree) Temperature= 523.204 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.58045 -0.17381 -0.61770 0.00049 -0.04032 0.01284 -947.87843 1161.91828 -159.67892 -0.00042 0.00000 0.00000 0.00000 + C -0.09589 -0.13512 -0.71802 -0.02285 -0.00674 0.01265 -1107.72190 -610.06540 -130.86379 -0.00255 0.00000 0.00000 0.00000 + C 6.31357 1.01673 -0.58401 -0.04342 0.04716 -0.01545 570.22684 -84.02703 -870.51458 0.00080 0.00000 0.00000 0.00000 + C 7.69797 1.09992 -0.61573 0.01435 -0.03135 -0.01066 -331.54815 -213.60931 -1505.18098 0.01544 0.00000 0.00000 0.00000 + C 2.96379 0.14507 10.63141 -0.01807 0.04675 -0.02333 195.01696 73.41446 368.78629 0.01916 0.00000 0.00000 0.00000 + C 5.82886 0.21379 10.53022 -0.03626 -0.00862 0.02913 -72.67572 15.45850 -561.91186 0.00309 0.00000 0.00000 0.00000 + C 3.64413 1.39994 10.63904 0.02469 0.01296 0.00365 559.39276 -37.40634 188.97624 -0.02230 0.00000 0.00000 0.00000 + C 5.10682 1.44510 10.63717 -0.03302 -0.01853 -0.00962 1433.96901 -461.69515 -618.70724 -0.00511 0.00000 0.00000 0.00000 + C 5.56385 2.29072 -0.66707 -0.00121 -0.05607 0.02435 746.12151 96.65029 8.57487 -0.01211 0.00000 0.00000 0.00000 + C -0.13756 2.30924 -0.62947 0.03628 0.01463 -0.01095 317.30774 -256.99541 -668.49146 -0.00430 0.00000 0.00000 0.00000 + C 6.27722 3.46680 -0.69433 0.00554 0.06253 -0.00514 -336.23704 -503.61155 374.34870 0.00973 0.00000 0.00000 0.00000 + C 7.70575 3.56502 -0.76449 -0.00495 -0.03489 0.01799 -90.05460 1028.30663 -564.21880 -0.00820 0.00000 0.00000 0.00000 + C 2.92146 2.65550 10.63947 0.02103 -0.03453 -0.00544 -341.71506 735.31529 824.65971 0.00659 0.00000 0.00000 0.00000 + C 5.78803 2.66551 10.63793 0.02115 0.01293 -0.00035 -13.85873 -775.93976 -1303.35040 0.01367 0.00000 0.00000 0.00000 + C 3.63330 3.86146 10.53638 0.05049 -0.00146 0.02713 -164.01389 872.96571 1816.27445 -0.00060 0.00000 0.00000 0.00000 + C 5.10988 3.90695 10.63017 -0.03409 -0.01110 -0.02194 1056.17924 -130.06387 -571.50738 -0.01786 0.00000 0.00000 0.00000 + C 1.29419 -0.19556 -0.60424 0.00654 0.01748 0.00005 340.21713 283.84709 251.24633 0.01254 0.00000 0.00000 0.00000 + C 4.16530 -0.22005 -0.45664 -0.00359 -0.00916 -0.03094 429.84200 -449.20486 23.39985 -0.00500 0.00000 0.00000 0.00000 + C 1.99826 1.03498 -0.54345 0.03787 -0.01859 0.00243 -277.66400 370.69069 966.04434 -0.00636 0.00000 0.00000 0.00000 + C 3.45840 0.99377 -0.48607 -0.03397 0.01294 0.00191 -146.68055 -1.47718 902.39780 0.00129 0.00000 0.00000 0.00000 + C 7.21744 0.18235 10.63297 -0.00259 -0.00777 -0.02077 228.94950 612.19897 416.10553 0.02196 0.00000 0.00000 0.00000 + C 1.54326 0.20060 10.49601 -0.00742 -0.01899 0.02938 -274.97340 -924.95453 60.23356 0.00075 0.00000 0.00000 0.00000 + C -0.64488 1.39755 10.63905 0.05745 0.02223 -0.00475 -125.73377 595.40788 351.83346 0.00149 0.00000 0.00000 0.00000 + C 0.81089 1.39987 10.61124 -0.00821 0.01557 -0.00053 243.09391 -200.70156 166.50161 -0.01286 0.00000 0.00000 0.00000 + C 1.32637 2.25050 -0.59170 -0.04250 0.02788 0.00231 -749.18033 -602.98720 -587.71845 0.00241 0.00000 0.00000 0.00000 + C 4.12432 2.23631 -0.52796 0.02921 0.00195 -0.01628 -846.32272 -354.41097 865.03313 0.00846 0.00000 0.00000 0.00000 + C 1.98314 3.50509 -0.54773 0.03905 -0.02443 -0.01319 456.01991 112.07075 111.49233 -0.00321 0.00000 0.00000 0.00000 + C 3.43520 3.44951 -0.59392 -0.01671 0.03710 0.02793 -1037.84330 -161.70687 291.42112 -0.00852 0.00000 0.00000 0.00000 + C 7.22970 2.65063 10.60608 -0.02445 -0.00070 0.00153 340.21595 624.25717 114.08492 -0.00408 0.00000 0.00000 0.00000 + C 1.51871 2.64300 10.67086 -0.01334 0.00209 -0.01590 -175.36084 316.06052 -367.86762 0.00288 0.00000 0.00000 0.00000 + C -0.59383 3.88006 10.53796 0.01172 -0.00586 0.01603 -277.73924 -550.82173 -764.20101 -0.00820 0.00000 0.00000 0.00000 + C 0.83190 3.88691 10.56654 -0.00908 -0.00497 -0.00328 400.64921 -578.88351 572.79825 0.00142 0.00000 0.00000 0.00000 +32 +time= 966.000 (fs) Energy= -186.54199 (Hartree) Temperature= 517.114 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.57099 -0.16386 -0.61877 0.01145 -0.05162 0.01171 -945.86595 995.18247 -106.67770 -0.00091 0.00000 0.00000 0.00000 + C -0.10792 -0.14150 -0.71880 -0.00353 0.00355 0.01167 -1202.21994 -637.94213 -78.67540 -0.00030 0.00000 0.00000 0.00000 + C 6.31748 1.01784 -0.59336 -0.05025 0.04763 -0.01430 390.70557 110.95280 -934.49667 0.00400 0.00000 0.00000 0.00000 + C 7.69524 1.09649 -0.63122 0.01930 -0.02719 -0.00825 -272.23434 -343.25841 -1549.35581 0.01585 0.00000 0.00000 0.00000 + C 2.96500 0.14774 10.63413 -0.01974 0.04915 -0.02168 120.29641 266.70169 272.22975 0.02180 0.00000 0.00000 0.00000 + C 5.82664 0.21359 10.52581 -0.02365 -0.01254 0.02911 -222.61017 -20.19673 -441.59313 0.00689 0.00000 0.00000 0.00000 + C 3.65075 1.40010 10.64108 0.02072 0.01714 0.00295 661.45582 16.18237 203.95255 -0.02697 0.00000 0.00000 0.00000 + C 5.11980 1.43971 10.63059 -0.04729 -0.01554 -0.00844 1297.44640 -538.32816 -658.57336 -0.00213 0.00000 0.00000 0.00000 + C 5.57126 2.28937 -0.66598 -0.01300 -0.05593 0.02456 741.08903 -135.17731 109.16713 -0.01282 0.00000 0.00000 0.00000 + C -0.13288 2.30728 -0.63661 0.02645 0.01626 -0.01222 467.28888 -196.50657 -713.84940 -0.00769 0.00000 0.00000 0.00000 + C 6.27409 3.46435 -0.69080 0.00766 0.07153 -0.00683 -313.35498 -245.10594 352.98219 0.00800 0.00000 0.00000 0.00000 + C 7.70464 3.57386 -0.76939 -0.00946 -0.05146 0.01899 -110.53922 884.05615 -489.94839 -0.00613 0.00000 0.00000 0.00000 + C 2.91891 2.66142 10.64749 0.02769 -0.03726 -0.00611 -254.78068 592.53093 802.08537 0.00301 0.00000 0.00000 0.00000 + C 5.78877 2.65829 10.62489 0.02650 0.02148 0.00191 73.58204 -722.48139 -1304.88515 0.01260 0.00000 0.00000 0.00000 + C 3.63375 3.87013 10.55566 0.05413 -0.01061 0.02211 44.70350 866.91934 1928.32593 0.00186 0.00000 0.00000 0.00000 + C 5.11903 3.90519 10.62355 -0.04293 -0.01253 -0.01937 915.20816 -175.99023 -662.33856 -0.02065 0.00000 0.00000 0.00000 + C 1.29786 -0.19200 -0.60172 -0.00255 0.01184 -0.00018 367.24478 356.08469 251.33519 0.00676 0.00000 0.00000 0.00000 + C 4.16945 -0.22492 -0.45769 -0.01643 -0.00142 -0.02854 414.97466 -487.08947 -104.63257 -0.00534 0.00000 0.00000 0.00000 + C 1.99705 1.03791 -0.53369 0.03559 -0.02255 0.00044 -121.10452 293.82252 976.00304 -0.00280 0.00000 0.00000 0.00000 + C 3.45553 0.99429 -0.47697 -0.03118 0.00877 0.00155 -287.13886 52.00155 910.17516 0.00202 0.00000 0.00000 0.00000 + C 7.21962 0.18815 10.63627 -0.00359 -0.01332 -0.02340 218.22478 580.05324 330.14717 0.01713 0.00000 0.00000 0.00000 + C 1.54020 0.19057 10.49783 -0.00333 -0.00868 0.03040 -305.65600 -1003.49097 181.58684 -0.00187 0.00000 0.00000 0.00000 + C -0.64376 1.40442 10.64237 0.05944 0.01718 -0.00479 111.79201 687.29940 332.07595 0.00232 0.00000 0.00000 0.00000 + C 0.81298 1.39850 10.61288 -0.00968 0.01404 -0.00142 209.14723 -136.35749 164.19003 -0.01550 0.00000 0.00000 0.00000 + C 1.31712 2.24562 -0.59748 -0.03198 0.03587 0.00437 -924.91083 -487.74069 -578.27170 0.00272 0.00000 0.00000 0.00000 + C 4.11706 2.23284 -0.51999 0.03633 0.00617 -0.01757 -725.58123 -346.37327 797.62598 0.00480 0.00000 0.00000 0.00000 + C 1.98932 3.50520 -0.54716 0.02380 -0.02409 -0.01319 617.46774 11.05722 56.86145 -0.00246 0.00000 0.00000 0.00000 + C 3.42413 3.44942 -0.58986 -0.00209 0.03264 0.02764 -1106.96591 -8.33900 406.81027 -0.00570 0.00000 0.00000 0.00000 + C 7.23209 2.65684 10.60728 -0.02863 -0.00821 -0.00092 239.09557 621.36264 120.33002 0.00006 0.00000 0.00000 0.00000 + C 1.51641 2.64624 10.66652 -0.00790 -0.00649 -0.01278 -230.52658 324.67253 -433.69391 0.00698 0.00000 0.00000 0.00000 + C -0.59612 3.87431 10.53098 0.01634 0.00740 0.01928 -229.30589 -575.07452 -698.02082 -0.01021 0.00000 0.00000 0.00000 + C 0.83553 3.88091 10.57214 -0.01809 -0.00134 -0.00601 363.07253 -599.42729 559.12854 0.00468 0.00000 0.00000 0.00000 +32 +time= 967.000 (fs) Energy= -186.54027 (Hartree) Temperature= 506.351 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.56200 -0.15604 -0.61936 0.02194 -0.05901 0.01033 -898.54229 781.76612 -58.36398 -0.00100 0.00000 0.00000 0.00000 + C -0.12008 -0.14773 -0.71911 0.01524 0.01362 0.01061 -1216.82030 -623.26781 -30.51532 0.00238 0.00000 0.00000 0.00000 + C 6.31931 1.02092 -0.60329 -0.05412 0.04485 -0.01290 182.93181 307.91069 -993.70528 0.00695 0.00000 0.00000 0.00000 + C 7.69332 1.09193 -0.64706 0.02223 -0.02132 -0.00570 -192.45951 -455.65295 -1583.56672 0.01494 0.00000 0.00000 0.00000 + C 2.96538 0.15244 10.63596 -0.01955 0.04795 -0.01965 38.66891 469.94680 182.51916 0.02329 0.00000 0.00000 0.00000 + C 5.82343 0.21287 10.52259 -0.01049 -0.01638 0.02853 -320.41838 -72.05159 -321.33653 0.01055 0.00000 0.00000 0.00000 + C 3.65822 1.40097 10.64324 0.01547 0.02028 0.00206 747.12971 87.07899 216.05405 -0.02999 0.00000 0.00000 0.00000 + C 5.13082 1.43369 10.62365 -0.05860 -0.01065 -0.00692 1101.91213 -602.58062 -693.55776 0.00064 0.00000 0.00000 0.00000 + C 5.57813 2.28570 -0.66387 -0.02269 -0.05074 0.02407 687.32908 -366.41707 210.63456 -0.01314 0.00000 0.00000 0.00000 + C -0.12712 2.30598 -0.64425 0.01451 0.01573 -0.01315 576.62135 -129.26426 -764.44607 -0.01024 0.00000 0.00000 0.00000 + C 6.27127 3.46486 -0.68755 0.00865 0.07443 -0.00823 -281.70952 50.66362 324.65037 0.00544 0.00000 0.00000 0.00000 + C 7.70315 3.58057 -0.77350 -0.01405 -0.06552 0.01950 -149.65964 671.31259 -411.52449 -0.00380 0.00000 0.00000 0.00000 + C 2.91751 2.66581 10.65526 0.03313 -0.03735 -0.00668 -140.31467 438.50793 776.74945 -0.00061 0.00000 0.00000 0.00000 + C 5.79060 2.65195 10.61191 0.02936 0.02784 0.00396 183.12042 -633.65293 -1297.08264 0.01088 0.00000 0.00000 0.00000 + C 3.63644 3.87836 10.57586 0.05396 -0.01830 0.01681 268.50602 823.04894 2019.66808 0.00360 0.00000 0.00000 0.00000 + C 5.12641 3.90291 10.61612 -0.04947 -0.01363 -0.01623 737.71551 -227.79209 -742.51581 -0.02220 0.00000 0.00000 0.00000 + C 1.30143 -0.18795 -0.59922 -0.00991 0.00509 -0.00032 356.71010 405.06010 250.51499 0.00088 0.00000 0.00000 0.00000 + C 4.17292 -0.22985 -0.45992 -0.02924 0.00631 -0.02548 347.01370 -492.92923 -222.72650 -0.00552 0.00000 0.00000 0.00000 + C 1.99731 1.03992 -0.52391 0.03031 -0.02396 -0.00163 26.01389 200.61908 977.73567 0.00038 0.00000 0.00000 0.00000 + C 3.45137 0.99517 -0.46780 -0.02628 0.00481 0.00089 -416.06896 88.26708 916.51099 0.00284 0.00000 0.00000 0.00000 + C 7.22165 0.19340 10.63861 -0.00404 -0.01709 -0.02559 203.37900 525.01384 233.28557 0.01141 0.00000 0.00000 0.00000 + C 1.53701 0.18017 10.50090 0.00063 0.00251 0.03086 -319.43097 -1039.35714 307.20236 -0.00450 0.00000 0.00000 0.00000 + C -0.64019 1.41200 10.64549 0.05775 0.01075 -0.00487 357.55675 758.36366 312.16691 0.00296 0.00000 0.00000 0.00000 + C 0.81467 1.39772 10.61446 -0.01007 0.01199 -0.00227 169.12341 -78.30089 158.21729 -0.01715 0.00000 0.00000 0.00000 + C 1.30655 2.24223 -0.60308 -0.01803 0.04066 0.00646 -1057.14821 -339.43688 -560.31108 0.00289 0.00000 0.00000 0.00000 + C 4.11131 2.22963 -0.51274 0.04076 0.01016 -0.01834 -575.40332 -320.84043 724.87651 0.00090 0.00000 0.00000 0.00000 + C 1.99648 3.50431 -0.54714 0.00611 -0.02148 -0.01294 715.86033 -88.51201 2.23692 -0.00141 0.00000 0.00000 0.00000 + C 3.41297 3.45069 -0.58465 0.01453 0.02636 0.02672 -1115.63721 126.61187 520.97617 -0.00251 0.00000 0.00000 0.00000 + C 7.23330 2.66271 10.60845 -0.03077 -0.01542 -0.00326 120.69586 587.43616 116.44414 0.00428 0.00000 0.00000 0.00000 + C 1.51378 2.64922 10.66166 -0.00094 -0.01509 -0.00960 -263.18325 297.86718 -486.60728 0.01038 0.00000 0.00000 0.00000 + C -0.59774 3.86887 10.52480 0.01965 0.02021 0.02216 -161.76648 -544.44567 -618.38784 -0.01163 0.00000 0.00000 0.00000 + C 0.83841 3.87487 10.57748 -0.02601 0.00236 -0.00843 288.27470 -604.97309 534.20407 0.00810 0.00000 0.00000 0.00000 +32 +time= 968.000 (fs) Energy= -186.53885 (Hartree) Temperature= 495.551 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.55393 -0.15066 -0.61951 0.03118 -0.06255 0.00878 -807.83215 537.78778 -15.74569 -0.00086 0.00000 0.00000 0.00000 + C -0.13162 -0.15340 -0.71897 0.03210 0.02223 0.00938 -1153.79379 -566.93501 13.24597 0.00521 0.00000 0.00000 0.00000 + C 6.31890 1.02585 -0.61376 -0.05440 0.03873 -0.01128 -40.81052 493.34319 -1047.14021 0.00964 0.00000 0.00000 0.00000 + C 7.69231 1.08649 -0.66313 0.02272 -0.01427 -0.00302 -100.54584 -543.78865 -1607.22353 0.01289 0.00000 0.00000 0.00000 + C 2.96496 0.15912 10.63697 -0.01735 0.04296 -0.01728 -42.14911 668.22188 101.17448 0.02352 0.00000 0.00000 0.00000 + C 5.81979 0.21147 10.52056 0.00203 -0.01979 0.02743 -363.80047 -139.77703 -203.49500 0.01391 0.00000 0.00000 0.00000 + C 3.66633 1.40268 10.64549 0.00923 0.02225 0.00099 811.09518 170.92306 224.45744 -0.03123 0.00000 0.00000 0.00000 + C 5.13941 1.42722 10.61643 -0.06621 -0.00404 -0.00522 859.64010 -646.62401 -722.27336 0.00293 0.00000 0.00000 0.00000 + C 5.58407 2.27994 -0.66077 -0.03031 -0.04032 0.02293 593.52807 -576.19795 310.05802 -0.01308 0.00000 0.00000 0.00000 + C -0.12075 2.30534 -0.65244 0.00090 0.01342 -0.01381 636.62227 -64.21129 -818.92947 -0.01165 0.00000 0.00000 0.00000 + C 6.26881 3.46844 -0.68465 0.00826 0.07113 -0.00927 -245.95758 358.40753 290.51316 0.00226 0.00000 0.00000 0.00000 + C 7.70107 3.58458 -0.77681 -0.01788 -0.07570 0.01959 -207.73292 400.42974 -330.99749 -0.00156 0.00000 0.00000 0.00000 + C 2.91748 2.66865 10.66275 0.03709 -0.03518 -0.00709 -3.35194 284.07700 749.04547 -0.00399 0.00000 0.00000 0.00000 + C 5.79364 2.64676 10.59911 0.02931 0.03138 0.00581 304.50072 -518.53205 -1280.80968 0.00873 0.00000 0.00000 0.00000 + C 3.64135 3.88584 10.59675 0.04997 -0.02368 0.01120 491.60363 747.38697 2089.07761 0.00449 0.00000 0.00000 0.00000 + C 5.13174 3.90007 10.60802 -0.05343 -0.01418 -0.01260 533.18607 -284.15867 -809.71161 -0.02252 0.00000 0.00000 0.00000 + C 1.30459 -0.18369 -0.59673 -0.01532 -0.00211 -0.00041 315.72921 426.11288 249.10568 -0.00460 0.00000 0.00000 0.00000 + C 4.17518 -0.23452 -0.46320 -0.04078 0.01349 -0.02189 226.14398 -466.82229 -328.15899 -0.00556 0.00000 0.00000 0.00000 + C 1.99883 1.04094 -0.51421 0.02233 -0.02292 -0.00387 151.32157 101.54575 970.88205 0.00297 0.00000 0.00000 0.00000 + C 3.44612 0.99625 -0.45860 -0.01959 0.00148 -0.00008 -524.71086 108.15464 920.10247 0.00378 0.00000 0.00000 0.00000 + C 7.22352 0.19794 10.63988 -0.00372 -0.01907 -0.02722 186.68239 454.37599 127.40047 0.00530 0.00000 0.00000 0.00000 + C 1.53384 0.16988 10.50525 0.00435 0.01383 0.03071 -316.80514 -1028.99032 434.70018 -0.00700 0.00000 0.00000 0.00000 + C -0.63422 1.42003 10.64841 0.05240 0.00339 -0.00504 596.31728 802.81445 291.93143 0.00335 0.00000 0.00000 0.00000 + C 0.81595 1.39743 10.61595 -0.00930 0.00954 -0.00306 127.51037 -28.71977 148.72121 -0.01767 0.00000 0.00000 0.00000 + C 1.29523 2.24051 -0.60842 -0.00118 0.04219 0.00866 -1131.68197 -171.32762 -533.70537 0.00300 0.00000 0.00000 0.00000 + C 4.10724 2.22685 -0.50625 0.04280 0.01346 -0.01851 -406.86749 -278.84796 648.95351 -0.00309 0.00000 0.00000 0.00000 + C 2.00389 3.50254 -0.54766 -0.01288 -0.01715 -0.01240 741.11479 -177.33204 -51.36204 -0.00021 0.00000 0.00000 0.00000 + C 3.40242 3.45305 -0.57833 0.03196 0.01897 0.02518 -1055.57265 235.59588 631.33448 0.00088 0.00000 0.00000 0.00000 + C 7.23323 2.66795 10.60948 -0.03043 -0.02169 -0.00544 -6.53539 523.70294 102.86459 0.00830 0.00000 0.00000 0.00000 + C 1.51111 2.65158 10.65639 0.00700 -0.02307 -0.00645 -267.06863 235.49573 -526.39461 0.01282 0.00000 0.00000 0.00000 + C -0.59855 3.86426 10.51953 0.02126 0.03137 0.02456 -80.53890 -460.87972 -526.88730 -0.01243 0.00000 0.00000 0.00000 + C 0.84022 3.86891 10.58247 -0.03215 0.00591 -0.01040 180.75973 -595.23104 499.26613 0.01149 0.00000 0.00000 0.00000 +32 +time= 969.000 (fs) Energy= -186.53823 (Hartree) Temperature= 488.591 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54714 -0.14787 -0.61931 0.03829 -0.06235 0.00715 -678.89447 279.18197 20.43022 -0.00070 0.00000 0.00000 0.00000 + C -0.14183 -0.15815 -0.71846 0.04575 0.02791 0.00798 -1021.06854 -475.01068 51.93195 0.00783 0.00000 0.00000 0.00000 + C 6.31624 1.03239 -0.62470 -0.05082 0.02933 -0.00952 -265.72149 653.49080 -1093.91024 0.01201 0.00000 0.00000 0.00000 + C 7.69225 1.08046 -0.67933 0.02066 -0.00639 -0.00038 -6.61474 -602.77880 -1619.81723 0.01001 0.00000 0.00000 0.00000 + C 2.96382 0.16758 10.63726 -0.01336 0.03448 -0.01449 -113.87835 845.84496 29.63350 0.02247 0.00000 0.00000 0.00000 + C 5.81624 0.20926 10.51966 0.01288 -0.02229 0.02585 -355.39350 -221.59967 -90.18205 0.01671 0.00000 0.00000 0.00000 + C 3.67482 1.40531 10.64777 0.00220 0.02303 -0.00024 849.25485 262.91852 228.43329 -0.03063 0.00000 0.00000 0.00000 + C 5.14527 1.42059 10.60899 -0.06962 0.00371 -0.00344 585.88406 -663.31837 -743.97984 0.00452 0.00000 0.00000 0.00000 + C 5.58875 2.27251 -0.65673 -0.03628 -0.02522 0.02124 468.21947 -742.90596 404.73060 -0.01260 0.00000 0.00000 0.00000 + C -0.11435 2.30525 -0.66120 -0.01375 0.00987 -0.01414 640.33456 -8.71358 -876.15119 -0.01179 0.00000 0.00000 0.00000 + C 6.26669 3.47497 -0.68212 0.00667 0.06222 -0.00989 -211.78940 652.48579 252.09086 -0.00117 0.00000 0.00000 0.00000 + C 7.69825 3.58545 -0.77931 -0.02012 -0.08073 0.01929 -281.66837 87.44663 -250.11626 0.00020 0.00000 0.00000 0.00000 + C 2.91898 2.67004 10.66995 0.03941 -0.03113 -0.00735 150.01332 138.61412 719.62103 -0.00695 0.00000 0.00000 0.00000 + C 5.79790 2.64288 10.58654 0.02625 0.03183 0.00747 425.70626 -388.80859 -1256.91110 0.00643 0.00000 0.00000 0.00000 + C 3.64833 3.89233 10.61810 0.04248 -0.02656 0.00520 698.22533 649.48841 2135.26330 0.00450 0.00000 0.00000 0.00000 + C 5.13486 3.89664 10.59941 -0.05453 -0.01399 -0.00867 312.27201 -342.78823 -861.92511 -0.02166 0.00000 0.00000 0.00000 + C 1.30711 -0.17951 -0.59425 -0.01892 -0.00925 -0.00045 252.38662 417.37083 247.30940 -0.00926 0.00000 0.00000 0.00000 + C 4.17576 -0.23863 -0.46739 -0.04976 0.01973 -0.01797 57.55098 -411.05476 -418.77428 -0.00549 0.00000 0.00000 0.00000 + C 2.00126 1.04100 -0.50466 0.01231 -0.01983 -0.00623 243.66505 6.78992 954.75600 0.00489 0.00000 0.00000 0.00000 + C 3.44006 0.99740 -0.44941 -0.01148 -0.00099 -0.00139 -605.68001 114.25922 919.67705 0.00481 0.00000 0.00000 0.00000 + C 7.22523 0.20170 10.64003 -0.00259 -0.01936 -0.02819 171.29349 375.52112 14.74244 -0.00070 0.00000 0.00000 0.00000 + C 1.53085 0.16016 10.51086 0.00764 0.02457 0.02998 -298.82070 -971.80159 561.57112 -0.00925 0.00000 0.00000 0.00000 + C -0.62609 1.42820 10.65112 0.04364 -0.00443 -0.00529 812.96583 816.81615 270.97064 0.00352 0.00000 0.00000 0.00000 + C 0.81684 1.39754 10.61731 -0.00733 0.00690 -0.00373 89.04941 10.74248 135.95036 -0.01696 0.00000 0.00000 0.00000 + C 1.28386 2.24054 -0.61340 0.01752 0.04081 0.01090 -1136.56762 3.09581 -498.02415 0.00308 0.00000 0.00000 0.00000 + C 4.10494 2.22461 -0.50053 0.04275 0.01566 -0.01810 -229.90297 -223.21507 572.29787 -0.00700 0.00000 0.00000 0.00000 + C 2.01077 3.50006 -0.54868 -0.03144 -0.01181 -0.01163 687.85805 -248.23640 -102.74942 0.00099 0.00000 0.00000 0.00000 + C 3.39318 3.45619 -0.57098 0.04854 0.01112 0.02322 -923.43342 314.01639 735.34810 0.00420 0.00000 0.00000 0.00000 + C 7.23191 2.67229 10.61028 -0.02729 -0.02626 -0.00745 -132.34752 434.02582 80.24923 0.01182 0.00000 0.00000 0.00000 + C 1.50872 2.65298 10.65086 0.01519 -0.02961 -0.00343 -238.11622 140.10478 -553.17657 0.01413 0.00000 0.00000 0.00000 + C -0.59847 3.86095 10.51528 0.02093 0.03994 0.02648 7.38501 -331.19097 -425.43918 -0.01264 0.00000 0.00000 0.00000 + C 0.84070 3.86321 10.58703 -0.03589 0.00913 -0.01189 47.83302 -570.79104 456.14967 0.01467 0.00000 0.00000 0.00000 +32 +time= 970.000 (fs) Energy= -186.53862 (Hartree) Temperature= 487.799 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54193 -0.14766 -0.61881 0.04232 -0.05860 0.00552 -520.58319 21.40127 49.87174 -0.00073 0.00000 0.00000 0.00000 + C -0.15015 -0.16174 -0.71761 0.05535 0.02966 0.00637 -831.91294 -359.62399 84.80225 0.00988 0.00000 0.00000 0.00000 + C 6.31148 1.04014 -0.63604 -0.04355 0.01683 -0.00766 -475.82512 774.74289 -1133.39112 0.01401 0.00000 0.00000 0.00000 + C 7.69303 1.07417 -0.69554 0.01626 0.00172 0.00211 78.80610 -629.21288 -1621.49543 0.00672 0.00000 0.00000 0.00000 + C 2.96213 0.17746 10.63696 -0.00791 0.02332 -0.01125 -169.09124 988.39432 -30.40502 0.02022 0.00000 0.00000 0.00000 + C 5.81322 0.20612 10.51982 0.02124 -0.02336 0.02383 -302.13719 -313.75887 16.59751 0.01868 0.00000 0.00000 0.00000 + C 3.68341 1.40889 10.65005 -0.00527 0.02254 -0.00157 858.34715 358.12799 227.34025 -0.02823 0.00000 0.00000 0.00000 + C 5.14825 1.41411 10.60141 -0.06861 0.01166 -0.00169 298.02818 -647.99155 -758.29620 0.00533 0.00000 0.00000 0.00000 + C 5.59193 2.26404 -0.65180 -0.04111 -0.00664 0.01909 318.22039 -847.20008 492.42818 -0.01160 0.00000 0.00000 0.00000 + C -0.10851 2.30558 -0.67055 -0.02836 0.00548 -0.01417 583.49731 32.10303 -934.73044 -0.01068 0.00000 0.00000 0.00000 + C 6.26485 3.48406 -0.68001 0.00440 0.04870 -0.01008 -184.18102 909.73601 211.09847 -0.00432 0.00000 0.00000 0.00000 + C 7.69460 3.58299 -0.78102 -0.02014 -0.07976 0.01872 -364.82927 -246.34858 -170.46976 0.00119 0.00000 0.00000 0.00000 + C 2.92211 2.67014 10.67684 0.04001 -0.02565 -0.00745 312.96499 9.90029 689.09889 -0.00936 0.00000 0.00000 0.00000 + C 5.80324 2.64030 10.57428 0.02023 0.02942 0.00894 534.25030 -257.18976 -1226.13235 0.00425 0.00000 0.00000 0.00000 + C 3.65707 3.89773 10.63967 0.03197 -0.02708 -0.00117 873.88024 539.65717 2156.64403 0.00369 0.00000 0.00000 0.00000 + C 5.13573 3.89264 10.59043 -0.05257 -0.01296 -0.00461 86.81914 -400.61660 -897.89117 -0.01971 0.00000 0.00000 0.00000 + C 1.30885 -0.17572 -0.59180 -0.02099 -0.01568 -0.00046 174.17327 379.12049 245.33495 -0.01278 0.00000 0.00000 0.00000 + C 4.17427 -0.24193 -0.47232 -0.05508 0.02482 -0.01388 -148.16562 -329.50384 -493.19756 -0.00537 0.00000 0.00000 0.00000 + C 2.00421 1.04025 -0.49537 0.00116 -0.01524 -0.00862 294.55654 -75.19878 928.87048 0.00615 0.00000 0.00000 0.00000 + C 3.43353 0.99850 -0.44027 -0.00251 -0.00246 -0.00308 -653.11903 110.15846 913.81964 0.00586 0.00000 0.00000 0.00000 + C 7.22684 0.20465 10.63901 -0.00076 -0.01828 -0.02843 160.59992 295.45580 -101.90776 -0.00614 0.00000 0.00000 0.00000 + C 1.52818 0.15146 10.51772 0.01046 0.03397 0.02873 -267.20338 -870.22348 685.40478 -0.01120 0.00000 0.00000 0.00000 + C -0.61616 1.43619 10.65361 0.03187 -0.01204 -0.00568 993.39069 798.51476 248.98317 0.00353 0.00000 0.00000 0.00000 + C 0.81743 1.39793 10.61851 -0.00413 0.00421 -0.00425 58.73604 39.25469 120.41709 -0.01500 0.00000 0.00000 0.00000 + C 1.27322 2.24226 -0.61793 0.03645 0.03711 0.01315 -1064.11856 171.81603 -453.08841 0.00316 0.00000 0.00000 0.00000 + C 4.10441 2.22303 -0.49555 0.04096 0.01668 -0.01708 -53.14979 -158.47219 497.33238 -0.01064 0.00000 0.00000 0.00000 + C 2.01634 3.49709 -0.55019 -0.04748 -0.00605 -0.01063 557.89880 -297.08509 -150.95807 0.00199 0.00000 0.00000 0.00000 + C 3.38596 3.45979 -0.56267 0.06226 0.00344 0.02086 -722.73884 360.00587 831.25717 0.00714 0.00000 0.00000 0.00000 + C 7.22946 2.67555 10.61077 -0.02120 -0.02870 -0.00926 -245.15827 325.45382 49.35017 0.01457 0.00000 0.00000 0.00000 + C 1.50697 2.65316 10.64519 0.02293 -0.03399 -0.00052 -175.30753 17.68180 -567.48607 0.01418 0.00000 0.00000 0.00000 + C -0.59753 3.85929 10.51212 0.01844 0.04516 0.02787 93.91343 -166.05994 -316.07699 -0.01224 0.00000 0.00000 0.00000 + C 0.83969 3.85787 10.59110 -0.03667 0.01173 -0.01284 -100.56149 -533.03904 406.87519 0.01742 0.00000 0.00000 0.00000 +32 +time= 971.000 (fs) Energy= -186.53993 (Hartree) Temperature= 493.618 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.53847 -0.14986 -0.61808 0.04270 -0.05150 0.00397 -345.59524 -220.87530 72.57182 -0.00105 0.00000 0.00000 0.00000 + C -0.15618 -0.16411 -0.71650 0.06052 0.02710 0.00456 -603.07499 -237.00177 111.02522 0.01111 0.00000 0.00000 0.00000 + C 6.30492 1.04858 -0.64769 -0.03319 0.00189 -0.00582 -655.89035 844.31925 -1165.17419 0.01552 0.00000 0.00000 0.00000 + C 7.69450 1.06795 -0.71167 0.01011 0.00965 0.00446 146.03834 -622.09475 -1612.87264 0.00345 0.00000 0.00000 0.00000 + C 2.96011 0.18831 10.63619 -0.00165 0.01058 -0.00755 -201.78418 1084.82222 -77.02423 0.01687 0.00000 0.00000 0.00000 + C 5.81107 0.20202 10.52097 0.02650 -0.02260 0.02142 -214.32499 -410.32517 114.99892 0.01955 0.00000 0.00000 0.00000 + C 3.69177 1.41340 10.65225 -0.01297 0.02076 -0.00292 836.55441 451.32664 220.75437 -0.02417 0.00000 0.00000 0.00000 + C 5.14839 1.40811 10.59375 -0.06315 0.01881 -0.00006 14.34949 -599.77379 -765.39357 0.00538 0.00000 0.00000 0.00000 + C 5.59342 2.25529 -0.64609 -0.04515 0.01381 0.01662 148.25194 -874.64873 571.25051 -0.01004 0.00000 0.00000 0.00000 + C -0.10385 2.30612 -0.68048 -0.04153 0.00057 -0.01390 466.24164 54.76200 -993.42538 -0.00858 0.00000 0.00000 0.00000 + C 6.26319 3.49517 -0.67832 0.00195 0.03191 -0.00995 -165.97999 1111.10414 169.32818 -0.00669 0.00000 0.00000 0.00000 + C 7.69012 3.57723 -0.78195 -0.01760 -0.07258 0.01792 -448.09501 -576.12559 -93.18246 0.00133 0.00000 0.00000 0.00000 + C 2.92689 2.66917 10.68342 0.03880 -0.01913 -0.00742 478.38460 -96.12894 658.20866 -0.01117 0.00000 0.00000 0.00000 + C 5.80942 2.63895 10.56238 0.01165 0.02456 0.01025 617.90176 -135.55787 -1189.28182 0.00242 0.00000 0.00000 0.00000 + C 3.66713 3.90200 10.66119 0.01922 -0.02570 -0.00784 1006.08465 427.71320 2151.72098 0.00218 0.00000 0.00000 0.00000 + C 5.13442 3.88809 10.58126 -0.04754 -0.01106 -0.00059 -130.50774 -454.20647 -917.07206 -0.01679 0.00000 0.00000 0.00000 + C 1.30973 -0.17258 -0.58937 -0.02184 -0.02101 -0.00050 87.39031 314.29070 243.30889 -0.01496 0.00000 0.00000 0.00000 + C 4.17051 -0.24420 -0.47782 -0.05600 0.02867 -0.00977 -375.88001 -226.86325 -550.69034 -0.00520 0.00000 0.00000 0.00000 + C 2.00720 1.03887 -0.48644 -0.01009 -0.00982 -0.01092 299.35638 -138.20837 893.12864 0.00684 0.00000 0.00000 0.00000 + C 3.42690 0.99950 -0.43126 0.00665 -0.00293 -0.00510 -663.49566 99.98134 900.96937 0.00684 0.00000 0.00000 0.00000 + C 7.22841 0.20685 10.63681 0.00156 -0.01617 -0.02792 157.45610 219.89959 -219.55395 -0.01069 0.00000 0.00000 0.00000 + C 1.52594 0.14416 10.52576 0.01266 0.04147 0.02695 -223.96581 -729.76721 804.07027 -0.01280 0.00000 0.00000 0.00000 + C -0.60491 1.44367 10.65586 0.01778 -0.01895 -0.00620 1125.16580 748.73059 225.39403 0.00341 0.00000 0.00000 0.00000 + C 0.81784 1.39850 10.61954 0.00025 0.00159 -0.00459 41.67885 56.67480 102.74557 -0.01184 0.00000 0.00000 0.00000 + C 1.26409 2.24552 -0.62192 0.05357 0.03172 0.01523 -913.40676 325.23955 -398.81190 0.00319 0.00000 0.00000 0.00000 + C 4.10557 2.22213 -0.49129 0.03765 0.01654 -0.01549 116.19292 -89.52278 426.59103 -0.01381 0.00000 0.00000 0.00000 + C 2.01996 3.49387 -0.55214 -0.05899 -0.00038 -0.00936 361.58102 -322.09618 -194.99878 0.00267 0.00000 0.00000 0.00000 + C 3.38130 3.46353 -0.55349 0.07120 -0.00365 0.01819 -465.32088 374.23665 917.41127 0.00938 0.00000 0.00000 0.00000 + C 7.22613 2.67761 10.61088 -0.01244 -0.02880 -0.01080 -332.81473 206.79746 10.97048 0.01634 0.00000 0.00000 0.00000 + C 1.50617 2.65193 10.63949 0.02952 -0.03557 0.00220 -80.47490 -122.84163 -569.73049 0.01297 0.00000 0.00000 0.00000 + C -0.59583 3.85949 10.51011 0.01397 0.04669 0.02874 170.16954 20.66697 -200.93477 -0.01125 0.00000 0.00000 0.00000 + C 0.83717 3.85303 10.59464 -0.03415 0.01348 -0.01330 -252.18651 -484.52732 353.69837 0.01958 0.00000 0.00000 0.00000 +32 +time= 972.000 (fs) Energy= -186.54183 (Hartree) Temperature= 504.543 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.53678 -0.15420 -0.61719 0.03910 -0.04130 0.00250 -169.04584 -433.79472 88.92820 -0.00168 0.00000 0.00000 0.00000 + C -0.15971 -0.16536 -0.71520 0.06138 0.02072 0.00260 -352.83834 -124.93442 129.80138 0.01137 0.00000 0.00000 0.00000 + C 6.29699 1.05710 -0.65958 -0.02083 -0.01439 -0.00406 -793.10769 852.15363 -1189.28582 0.01635 0.00000 0.00000 0.00000 + C 7.69637 1.06213 -0.72761 0.00298 0.01680 0.00662 187.82705 -582.21208 -1594.49528 0.00056 0.00000 0.00000 0.00000 + C 2.95803 0.19960 10.63511 0.00475 -0.00255 -0.00343 -208.61765 1128.57009 -108.28944 0.01261 0.00000 0.00000 0.00000 + C 5.81003 0.19698 10.52301 0.02847 -0.01981 0.01866 -104.74493 -503.74415 203.49973 0.01916 0.00000 0.00000 0.00000 + C 3.69960 1.41878 10.65434 -0.02054 0.01775 -0.00422 782.93909 537.17801 208.63188 -0.01866 0.00000 0.00000 0.00000 + C 5.14593 1.40289 10.58610 -0.05360 0.02424 0.00145 -246.76036 -521.98813 -765.69449 0.00477 0.00000 0.00000 0.00000 + C 5.59303 2.24712 -0.63969 -0.04828 0.03412 0.01392 -38.43276 -817.55230 639.89716 -0.00795 0.00000 0.00000 0.00000 + C -0.10090 2.30669 -0.69099 -0.05152 -0.00455 -0.01330 294.55152 57.11165 -1050.94186 -0.00587 0.00000 0.00000 0.00000 + C 6.26161 3.50760 -0.67704 -0.00016 0.01305 -0.00944 -157.92344 1243.02149 128.12163 -0.00789 0.00000 0.00000 0.00000 + C 7.68491 3.56846 -0.78214 -0.01281 -0.05991 0.01693 -520.86503 -876.19338 -19.14735 0.00072 0.00000 0.00000 0.00000 + C 2.93328 2.66742 10.68970 0.03581 -0.01199 -0.00728 638.81096 -175.21930 627.47103 -0.01236 0.00000 0.00000 0.00000 + C 5.81608 2.63861 10.55091 0.00112 0.01801 0.01135 666.06135 -34.01905 -1146.96313 0.00105 0.00000 0.00000 0.00000 + C 3.67799 3.90522 10.68238 0.00506 -0.02307 -0.01448 1085.54602 321.46907 2119.23664 0.00015 0.00000 0.00000 0.00000 + C 5.13115 3.88310 10.57206 -0.03950 -0.00831 0.00331 -327.04594 -499.92402 -919.56344 -0.01306 0.00000 0.00000 0.00000 + C 1.30970 -0.17030 -0.58695 -0.02182 -0.02501 -0.00060 -2.89230 227.44292 241.18055 -0.01573 0.00000 0.00000 0.00000 + C 4.16444 -0.24528 -0.48374 -0.05220 0.03117 -0.00573 -607.39682 -108.31002 -591.15777 -0.00499 0.00000 0.00000 0.00000 + C 2.00978 1.03708 -0.47796 -0.02029 -0.00407 -0.01308 257.63717 -178.79140 847.90147 0.00702 0.00000 0.00000 0.00000 + C 3.42054 1.00038 -0.42246 0.01524 -0.00251 -0.00735 -636.01035 87.88270 879.79875 0.00758 0.00000 0.00000 0.00000 + C 7.23005 0.20838 10.63346 0.00396 -0.01333 -0.02663 163.92466 153.04113 -335.06065 -0.01414 0.00000 0.00000 0.00000 + C 1.52422 0.13858 10.53491 0.01421 0.04654 0.02477 -171.63312 -558.32119 915.42839 -0.01404 0.00000 0.00000 0.00000 + C -0.59292 1.45038 10.65786 0.00217 -0.02477 -0.00689 1198.69286 670.39382 199.68446 0.00317 0.00000 0.00000 0.00000 + C 0.81827 1.39913 10.62037 0.00560 -0.00088 -0.00474 42.71749 63.25928 83.69343 -0.00760 0.00000 0.00000 0.00000 + C 1.25717 2.25008 -0.62528 0.06660 0.02519 0.01696 -691.91663 456.39223 -335.89045 0.00309 0.00000 0.00000 0.00000 + C 4.10829 2.22192 -0.48766 0.03302 0.01556 -0.01339 271.86625 -21.12693 362.46203 -0.01624 0.00000 0.00000 0.00000 + C 2.02114 3.49063 -0.55448 -0.06428 0.00487 -0.00775 117.66978 -323.66634 -233.77163 0.00297 0.00000 0.00000 0.00000 + C 3.37959 3.46712 -0.54357 0.07384 -0.00987 0.01522 -170.91927 359.16167 992.55021 0.01070 0.00000 0.00000 0.00000 + C 7.22229 2.67849 10.61054 -0.00156 -0.02671 -0.01210 -384.23982 87.73101 -33.74776 0.01703 0.00000 0.00000 0.00000 + C 1.50658 2.64923 10.63388 0.03446 -0.03407 0.00473 41.59108 -269.91864 -560.72086 0.01057 0.00000 0.00000 0.00000 + C -0.59355 3.86163 10.50928 0.00786 0.04458 0.02904 227.92210 213.71897 -82.18118 -0.00962 0.00000 0.00000 0.00000 + C 0.83323 3.84874 10.59762 -0.02819 0.01437 -0.01325 -393.36709 -428.81158 298.62417 0.02097 0.00000 0.00000 0.00000 +32 +time= 973.000 (fs) Energy= -186.54374 (Hartree) Temperature= 517.536 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.53671 -0.16025 -0.61620 0.03182 -0.02829 0.00112 -7.37148 -604.52254 99.21848 -0.00244 0.00000 0.00000 0.00000 + C -0.16070 -0.16576 -0.71379 0.05840 0.01173 0.00056 -99.06419 -39.24507 140.51659 0.01061 0.00000 0.00000 0.00000 + C 6.28820 1.06503 -0.67164 -0.00784 -0.03034 -0.00236 -879.25406 792.69041 -1206.10299 0.01629 0.00000 0.00000 0.00000 + C 7.69837 1.05700 -0.74329 -0.00434 0.02265 0.00860 200.14998 -512.74209 -1567.17394 -0.00173 0.00000 0.00000 0.00000 + C 2.95614 0.21078 10.63388 0.01069 -0.01504 0.00094 -188.96584 1118.05947 -122.51941 0.00765 0.00000 0.00000 0.00000 + C 5.81016 0.19112 10.52581 0.02726 -0.01509 0.01560 12.94979 -585.63880 280.61987 0.01743 0.00000 0.00000 0.00000 + C 3.70658 1.42488 10.65625 -0.02761 0.01350 -0.00548 698.00231 610.56380 191.12745 -0.01201 0.00000 0.00000 0.00000 + C 5.14124 1.39867 10.57850 -0.04060 0.02735 0.00280 -468.36602 -421.76562 -759.75377 0.00366 0.00000 0.00000 0.00000 + C 5.59065 2.24035 -0.63272 -0.04992 0.05218 0.01107 -238.07000 -676.46869 697.41063 -0.00556 0.00000 0.00000 0.00000 + C -0.10009 2.30708 -0.70205 -0.05683 -0.00971 -0.01232 81.54253 38.30304 -1105.99523 -0.00300 0.00000 0.00000 0.00000 + C 6.26002 3.52057 -0.67615 -0.00158 -0.00673 -0.00864 -158.59334 1297.01362 89.05079 -0.00772 0.00000 0.00000 0.00000 + C 7.67918 3.55723 -0.78163 -0.00635 -0.04313 0.01575 -573.82419 -1123.87374 50.81334 -0.00033 0.00000 0.00000 0.00000 + C 2.94115 2.66517 10.69567 0.03111 -0.00452 -0.00702 786.87508 -224.76502 597.34054 -0.01294 0.00000 0.00000 0.00000 + C 5.82279 2.63901 10.53991 -0.01048 0.01051 0.01218 670.67522 40.45493 -1100.09691 0.00018 0.00000 0.00000 0.00000 + C 3.68905 3.90748 10.70297 -0.00954 -0.01975 -0.02088 1106.44756 226.10686 2059.30864 -0.00220 0.00000 0.00000 0.00000 + C 5.12625 3.87775 10.56300 -0.02897 -0.00488 0.00703 -490.38126 -534.27320 -905.92967 -0.00870 0.00000 0.00000 0.00000 + C 1.30877 -0.16906 -0.58457 -0.02112 -0.02745 -0.00075 -93.09394 124.07348 238.65054 -0.01514 0.00000 0.00000 0.00000 + C 4.15621 -0.24507 -0.48988 -0.04401 0.03231 -0.00183 -823.22803 20.60094 -614.89732 -0.00467 0.00000 0.00000 0.00000 + C 2.01151 1.03513 -0.47002 -0.02845 0.00158 -0.01497 173.73086 -195.60836 793.79619 0.00672 0.00000 0.00000 0.00000 + C 3.41481 1.00115 -0.41397 0.02231 -0.00137 -0.00976 -573.02242 77.54034 849.35740 0.00796 0.00000 0.00000 0.00000 + C 7.23186 0.20936 10.62901 0.00610 -0.01003 -0.02469 180.29847 97.94479 -445.20910 -0.01638 0.00000 0.00000 0.00000 + C 1.52309 0.13492 10.54509 0.01509 0.04894 0.02222 -112.89804 -365.89730 1017.81083 -0.01489 0.00000 0.00000 0.00000 + C -0.58084 1.45606 10.65957 -0.01391 -0.02914 -0.00773 1207.64591 567.98911 171.14217 0.00280 0.00000 0.00000 0.00000 + C 0.81893 1.39973 10.62102 0.01149 -0.00311 -0.00468 65.84702 59.61955 64.05851 -0.00250 0.00000 0.00000 0.00000 + C 1.25300 2.25569 -0.62794 0.07364 0.01788 0.01811 -416.57002 560.57849 -265.82114 0.00276 0.00000 0.00000 0.00000 + C 4.11237 2.22235 -0.48459 0.02716 0.01407 -0.01086 408.37432 43.22562 307.03731 -0.01769 0.00000 0.00000 0.00000 + C 2.01966 3.48760 -0.55714 -0.06250 0.00958 -0.00572 -148.09438 -303.53377 -265.85233 0.00298 0.00000 0.00000 0.00000 + C 3.38094 3.47030 -0.53301 0.06960 -0.01505 0.01198 134.37606 318.36018 1055.43987 0.01095 0.00000 0.00000 0.00000 + C 7.21838 2.67827 10.60971 0.01040 -0.02286 -0.01307 -390.67669 -22.66472 -83.80520 0.01663 0.00000 0.00000 0.00000 + C 1.50842 2.64512 10.62847 0.03741 -0.02953 0.00710 184.06756 -410.77890 -541.20857 0.00719 0.00000 0.00000 0.00000 + C -0.59095 3.86561 10.50966 0.00070 0.03914 0.02874 260.43420 398.04528 37.86208 -0.00734 0.00000 0.00000 0.00000 + C 0.82814 3.84505 10.60006 -0.01909 0.01446 -0.01276 -509.94297 -369.39208 243.80435 0.02143 0.00000 0.00000 0.00000 +32 +time= 974.000 (fs) Energy= -186.54503 (Hartree) Temperature= 528.587 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.53795 -0.16746 -0.61516 0.02159 -0.01298 -0.00031 124.17154 -721.47198 103.80287 -0.00308 0.00000 0.00000 0.00000 + C -0.15928 -0.16566 -0.71237 0.05215 0.00172 -0.00147 142.37488 9.27520 142.80955 0.00892 0.00000 0.00000 0.00000 + C 6.27908 1.07170 -0.68380 0.00431 -0.04404 -0.00076 -911.65801 667.28724 -1215.88943 0.01508 0.00000 0.00000 0.00000 + C 7.70020 1.05281 -0.75860 -0.01122 0.02665 0.01044 182.18984 -419.07617 -1531.65325 -0.00329 0.00000 0.00000 0.00000 + C 2.95469 0.22134 10.63270 0.01564 -0.02610 0.00543 -144.78704 1055.88898 -118.66391 0.00228 0.00000 0.00000 0.00000 + C 5.81141 0.18464 10.52926 0.02327 -0.00881 0.01228 125.65254 -648.02416 345.08145 0.01447 0.00000 0.00000 0.00000 + C 3.71242 1.43155 10.65794 -0.03370 0.00814 -0.00660 583.85017 666.39838 168.45687 -0.00460 0.00000 0.00000 0.00000 + C 5.13488 1.39559 10.57102 -0.02518 0.02801 0.00405 -636.22658 -308.64882 -748.20671 0.00223 0.00000 0.00000 0.00000 + C 5.58621 2.23575 -0.62528 -0.04902 0.06592 0.00805 -444.47008 -460.71007 743.13433 -0.00319 0.00000 0.00000 0.00000 + C -0.10162 2.30706 -0.71362 -0.05654 -0.01466 -0.01090 -153.44084 -1.83622 -1156.96211 -0.00032 0.00000 0.00000 0.00000 + C 6.25837 3.53327 -0.67562 -0.00218 -0.02650 -0.00761 -165.12217 1269.21970 53.28920 -0.00614 0.00000 0.00000 0.00000 + C 7.67318 3.54420 -0.78047 0.00083 -0.02398 0.01436 -600.08337 -1302.16045 115.88937 -0.00149 0.00000 0.00000 0.00000 + C 2.95030 2.66274 10.70135 0.02484 0.00295 -0.00670 915.48020 -243.43524 568.26479 -0.01292 0.00000 0.00000 0.00000 + C 5.82906 2.63985 10.52942 -0.02200 0.00285 0.01276 627.35186 83.93918 -1049.75622 -0.00025 0.00000 0.00000 0.00000 + C 3.69972 3.90893 10.72270 -0.02373 -0.01613 -0.02685 1066.99474 144.47671 1972.96288 -0.00470 0.00000 0.00000 0.00000 + C 5.12015 3.87221 10.55423 -0.01655 -0.00095 0.01048 -610.17107 -554.44123 -876.91223 -0.00396 0.00000 0.00000 0.00000 + C 1.30696 -0.16896 -0.58221 -0.01990 -0.02824 -0.00094 -180.42974 10.57916 235.51532 -0.01337 0.00000 0.00000 0.00000 + C 4.14616 -0.24353 -0.49611 -0.03226 0.03197 0.00195 -1005.20367 154.19302 -622.50068 -0.00416 0.00000 0.00000 0.00000 + C 2.01208 1.03324 -0.46270 -0.03378 0.00675 -0.01656 56.09887 -189.05281 731.86337 0.00589 0.00000 0.00000 0.00000 + C 3.41000 1.00187 -0.40588 0.02718 0.00038 -0.01222 -480.77462 71.89891 808.97960 0.00785 0.00000 0.00000 0.00000 + C 7.23391 0.20992 10.62354 0.00761 -0.00641 -0.02210 205.53065 56.48412 -547.33552 -0.01738 0.00000 0.00000 0.00000 + C 1.52259 0.13329 10.55619 0.01543 0.04853 0.01936 -50.53051 -163.54129 1109.62727 -0.01534 0.00000 0.00000 0.00000 + C -0.56934 1.46053 10.66096 -0.02922 -0.03205 -0.00875 1150.12931 447.53605 139.13087 0.00229 0.00000 0.00000 0.00000 + C 0.82006 1.40020 10.62146 0.01734 -0.00498 -0.00440 113.35416 46.76030 44.67404 0.00314 0.00000 0.00000 0.00000 + C 1.25188 2.26203 -0.62984 0.07346 0.00993 0.01851 -112.09887 634.53847 -190.96701 0.00218 0.00000 0.00000 0.00000 + C 4.11758 2.22337 -0.48197 0.02017 0.01237 -0.00796 520.66443 101.40040 262.09889 -0.01790 0.00000 0.00000 0.00000 + C 2.01559 3.48496 -0.56003 -0.05400 0.01370 -0.00318 -406.49575 -263.92102 -289.55331 0.00290 0.00000 0.00000 0.00000 + C 3.38516 3.47286 -0.52196 0.05913 -0.01905 0.00846 422.13658 256.14298 1104.93807 0.01014 0.00000 0.00000 0.00000 + C 7.21490 2.67709 10.60833 0.02218 -0.01782 -0.01368 -347.67438 -117.14876 -137.88668 0.01523 0.00000 0.00000 0.00000 + C 1.51181 2.63979 10.62335 0.03827 -0.02235 0.00924 338.75391 -532.85478 -511.89610 0.00310 0.00000 0.00000 0.00000 + C -0.58832 3.87121 10.51123 -0.00663 0.03107 0.02780 263.30966 559.89987 156.67019 -0.00444 0.00000 0.00000 0.00000 + C 0.82225 3.84195 10.60197 -0.00746 0.01404 -0.01186 -588.87661 -309.59567 190.99420 0.02085 0.00000 0.00000 0.00000 +32 +time= 975.000 (fs) Energy= -186.54516 (Hartree) Temperature= 533.663 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54009 -0.17521 -0.61414 0.00957 0.00373 -0.00175 213.43801 -775.13395 102.49713 -0.00332 0.00000 0.00000 0.00000 + C -0.15570 -0.16550 -0.71100 0.04329 -0.00778 -0.00343 357.98664 16.38338 136.67498 0.00647 0.00000 0.00000 0.00000 + C 6.27014 1.07655 -0.69599 0.01421 -0.05356 0.00090 -893.85285 485.20659 -1219.06803 0.01255 0.00000 0.00000 0.00000 + C 7.70155 1.04972 -0.77349 -0.01707 0.02826 0.01211 135.79287 -308.88178 -1488.52489 -0.00418 0.00000 0.00000 0.00000 + C 2.95389 0.23082 10.63173 0.01928 -0.03526 0.00985 -80.11321 947.96997 -96.27559 -0.00320 0.00000 0.00000 0.00000 + C 5.81363 0.17780 10.53322 0.01732 -0.00153 0.00871 221.86870 -684.41866 395.79641 0.01052 0.00000 0.00000 0.00000 + C 3.71686 1.43855 10.65935 -0.03831 0.00174 -0.00755 444.51730 700.08388 141.11182 0.00312 0.00000 0.00000 0.00000 + C 5.12748 1.39366 10.56370 -0.00859 0.02650 0.00522 -740.32212 -192.82984 -731.49596 0.00063 0.00000 0.00000 0.00000 + C 5.57974 2.23386 -0.61752 -0.04451 0.07365 0.00479 -647.16334 -188.16534 776.38582 -0.00117 0.00000 0.00000 0.00000 + C -0.10550 2.30643 -0.72564 -0.05061 -0.01911 -0.00897 -387.22675 -62.44012 -1202.08058 0.00194 0.00000 0.00000 0.00000 + C 6.25663 3.54486 -0.67540 -0.00202 -0.04530 -0.00643 -174.15634 1159.68479 21.77285 -0.00340 0.00000 0.00000 0.00000 + C 7.66721 3.53019 -0.77872 0.00791 -0.00424 0.01274 -596.64877 -1401.30902 175.22514 -0.00247 0.00000 0.00000 0.00000 + C 2.96048 2.66043 10.70676 0.01706 0.01016 -0.00637 1018.16732 -231.21256 540.51681 -0.01226 0.00000 0.00000 0.00000 + C 5.83443 2.64081 10.51945 -0.03228 -0.00437 0.01315 536.40236 95.72992 -997.04517 -0.00034 0.00000 0.00000 0.00000 + C 3.70941 3.90970 10.74132 -0.03650 -0.01250 -0.03232 968.88513 77.79335 1861.91543 -0.00723 0.00000 0.00000 0.00000 + C 5.11336 3.86663 10.54590 -0.00319 0.00329 0.01353 -678.58149 -558.34107 -833.62671 0.00090 0.00000 0.00000 0.00000 + C 1.30433 -0.17002 -0.57990 -0.01817 -0.02728 -0.00118 -262.69297 -106.18075 231.60503 -0.01066 0.00000 0.00000 0.00000 + C 4.13477 -0.24067 -0.50225 -0.01815 0.03006 0.00550 -1138.57933 286.36733 -614.47762 -0.00340 0.00000 0.00000 0.00000 + C 2.01124 1.03162 -0.45607 -0.03584 0.01124 -0.01774 -83.56904 -161.13086 663.35294 0.00444 0.00000 0.00000 0.00000 + C 3.40631 1.00261 -0.39829 0.02920 0.00257 -0.01460 -368.41829 73.48522 758.40783 0.00718 0.00000 0.00000 0.00000 + C 7.23628 0.21022 10.61715 0.00811 -0.00267 -0.01905 236.99335 29.97513 -638.75206 -0.01717 0.00000 0.00000 0.00000 + C 1.52272 0.13366 10.56808 0.01533 0.04547 0.01627 13.24549 37.10674 1189.63863 -0.01535 0.00000 0.00000 0.00000 + C -0.55905 1.46368 10.66199 -0.04247 -0.03344 -0.00995 1029.32898 315.03474 102.89952 0.00160 0.00000 0.00000 0.00000 + C 0.82191 1.40046 10.62173 0.02234 -0.00632 -0.00389 185.02699 26.19800 26.44132 0.00897 0.00000 0.00000 0.00000 + C 1.25380 2.26879 -0.63099 0.06604 0.00136 0.01808 191.62967 675.58722 -114.46966 0.00142 0.00000 0.00000 0.00000 + C 4.12362 2.22489 -0.47968 0.01210 0.01073 -0.00486 604.05510 152.53744 229.15410 -0.01673 0.00000 0.00000 0.00000 + C 2.00929 3.48288 -0.56306 -0.04006 0.01730 -0.00011 -629.77108 -207.25607 -302.74310 0.00294 0.00000 0.00000 0.00000 + C 3.39183 3.47464 -0.51057 0.04393 -0.02165 0.00479 666.60349 177.37665 1139.88405 0.00838 0.00000 0.00000 0.00000 + C 7.21234 2.67519 10.60638 0.03234 -0.01221 -0.01395 -255.97656 -190.81945 -194.49767 0.01297 0.00000 0.00000 0.00000 + C 1.51678 2.63354 10.61862 0.03713 -0.01322 0.01119 496.98818 -625.24412 -473.72754 -0.00136 0.00000 0.00000 0.00000 + C -0.58596 3.87809 10.51395 -0.01323 0.02100 0.02622 235.87463 688.37515 271.57359 -0.00100 0.00000 0.00000 0.00000 + C 0.81605 3.83944 10.60339 0.00576 0.01332 -0.01060 -619.73208 -251.53191 141.93116 0.01920 0.00000 0.00000 0.00000 +32 +time= 976.000 (fs) Energy= -186.54380 (Hartree) Temperature= 529.762 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54262 -0.18281 -0.61319 -0.00293 0.02063 -0.00327 253.01606 -759.69218 95.22091 -0.00302 0.00000 0.00000 0.00000 + C -0.15033 -0.16566 -0.70977 0.03230 -0.01556 -0.00532 536.96492 -15.78003 122.43854 0.00353 0.00000 0.00000 0.00000 + C 6.26179 1.07919 -0.70815 0.02089 -0.05758 0.00285 -835.09502 263.78683 -1215.40431 0.00873 0.00000 0.00000 0.00000 + C 7.70221 1.04780 -0.78787 -0.02156 0.02713 0.01360 65.22312 -192.05010 -1438.47934 -0.00451 0.00000 0.00000 0.00000 + C 2.95388 0.23884 10.63118 0.02143 -0.04224 0.01401 -0.38029 802.20674 -55.59790 -0.00847 0.00000 0.00000 0.00000 + C 5.81657 0.17089 10.53754 0.01014 0.00606 0.00500 293.47991 -690.74594 431.75115 0.00593 0.00000 0.00000 0.00000 + C 3.71973 1.44562 10.66045 -0.04089 -0.00548 -0.00829 286.14505 707.26799 109.87344 0.01065 0.00000 0.00000 0.00000 + C 5.11972 1.39282 10.55660 0.00773 0.02326 0.00639 -775.83066 -83.24230 -709.95308 -0.00099 0.00000 0.00000 0.00000 + C 5.57142 2.23503 -0.60956 -0.03557 0.07448 0.00114 -831.18092 116.37224 796.13136 0.00032 0.00000 0.00000 0.00000 + C -0.11146 2.30502 -0.73803 -0.04000 -0.02264 -0.00651 -596.45334 -141.43800 -1239.21231 0.00372 0.00000 0.00000 0.00000 + C 6.25481 3.55459 -0.67545 -0.00137 -0.06205 -0.00514 -182.50426 972.39649 -4.83159 0.00008 0.00000 0.00000 0.00000 + C 7.66157 3.51600 -0.77644 0.01410 0.01457 0.01089 -563.94006 -1418.84437 227.86702 -0.00309 0.00000 0.00000 0.00000 + C 2.97137 2.65854 10.71190 0.00807 0.01684 -0.00602 1088.69776 -189.19234 514.13620 -0.01094 0.00000 0.00000 0.00000 + C 5.83846 2.64159 10.51002 -0.04013 -0.01063 0.01336 402.96746 77.69047 -942.70302 -0.00018 0.00000 0.00000 0.00000 + C 3.71759 3.90996 10.75860 -0.04695 -0.00896 -0.03717 817.97836 26.12899 1728.26408 -0.00969 0.00000 0.00000 0.00000 + C 5.10645 3.86118 10.53812 0.01001 0.00763 0.01623 -691.73855 -544.70829 -777.71360 0.00558 0.00000 0.00000 0.00000 + C 1.30096 -0.17221 -0.57763 -0.01584 -0.02456 -0.00142 -337.78947 -218.97661 226.70522 -0.00727 0.00000 0.00000 0.00000 + C 4.12263 -0.23656 -0.50817 -0.00296 0.02652 0.00880 -1213.60510 410.67942 -591.79551 -0.00231 0.00000 0.00000 0.00000 + C 2.00892 1.03048 -0.45017 -0.03453 0.01482 -0.01858 -231.73545 -114.65218 589.94636 0.00229 0.00000 0.00000 0.00000 + C 3.40384 1.00345 -0.39131 0.02822 0.00507 -0.01684 -247.69499 84.11407 697.99517 0.00598 0.00000 0.00000 0.00000 + C 7.23899 0.21041 10.60998 0.00738 0.00112 -0.01559 270.54396 18.93101 -717.54716 -0.01589 0.00000 0.00000 0.00000 + C 1.52349 0.13591 10.58065 0.01500 0.04004 0.01303 76.62991 225.10138 1256.88465 -0.01487 0.00000 0.00000 0.00000 + C -0.55051 1.46545 10.66261 -0.05245 -0.03344 -0.01127 853.76439 176.77481 61.71339 0.00070 0.00000 0.00000 0.00000 + C 0.82469 1.40046 10.62183 0.02574 -0.00698 -0.00317 277.40805 0.05963 10.29839 0.01459 0.00000 0.00000 0.00000 + C 1.25845 2.27560 -0.63139 0.05254 -0.00781 0.01679 464.68949 681.20464 -39.74362 0.00061 0.00000 0.00000 0.00000 + C 4.13016 2.22686 -0.47759 0.00301 0.00924 -0.00158 654.08720 196.89823 209.03255 -0.01413 0.00000 0.00000 0.00000 + C 2.00134 3.48153 -0.56609 -0.02255 0.02021 0.00341 -795.38991 -135.73626 -303.25152 0.00324 0.00000 0.00000 0.00000 + C 3.40031 3.47552 -0.49897 0.02604 -0.02248 0.00105 848.24758 87.85465 1159.64677 0.00582 0.00000 0.00000 0.00000 + C 7.21112 2.67277 10.60386 0.03956 -0.00659 -0.01391 -122.26842 -241.28924 -252.20242 0.01007 0.00000 0.00000 0.00000 + C 1.52329 2.62674 10.61434 0.03425 -0.00291 0.01296 650.51164 -679.87331 -427.49200 -0.00584 0.00000 0.00000 0.00000 + C -0.58415 3.88585 10.51775 -0.01819 0.00962 0.02406 181.16651 775.20095 379.95818 0.00282 0.00000 0.00000 0.00000 + C 0.81009 3.83747 10.60437 0.01934 0.01267 -0.00904 -595.91493 -196.44741 98.06399 0.01652 0.00000 0.00000 0.00000 +32 +time= 977.000 (fs) Energy= -186.54092 (Hartree) Temperature= 515.681 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54503 -0.18955 -0.61237 -0.01446 0.03604 -0.00488 240.91259 -674.40635 81.62712 -0.00220 0.00000 0.00000 0.00000 + C -0.14362 -0.16646 -0.70877 0.01966 -0.02090 -0.00712 670.54229 -80.09121 100.39075 0.00040 0.00000 0.00000 0.00000 + C 6.25431 1.07945 -0.72018 0.02409 -0.05577 0.00523 -748.72053 25.71178 -1203.67620 0.00382 0.00000 0.00000 0.00000 + C 7.70197 1.04700 -0.80170 -0.02458 0.02317 0.01491 -23.89043 -79.88730 -1382.30769 -0.00448 0.00000 0.00000 0.00000 + C 2.95477 0.24511 10.63120 0.02208 -0.04696 0.01777 88.25715 627.56074 2.25208 -0.01322 0.00000 0.00000 0.00000 + C 5.81992 0.16423 10.54206 0.00272 0.01336 0.00122 335.44097 -665.70554 452.37718 0.00116 0.00000 0.00000 0.00000 + C 3.72090 1.45247 10.66120 -0.04096 -0.01323 -0.00889 117.09099 684.59471 75.52546 0.01746 0.00000 0.00000 0.00000 + C 5.11228 1.39295 10.54977 0.02230 0.01892 0.00753 -743.85985 12.94445 -683.58773 -0.00252 0.00000 0.00000 0.00000 + C 5.56164 2.23927 -0.60155 -0.02219 0.06854 -0.00308 -978.24113 424.31294 800.77007 0.00125 0.00000 0.00000 0.00000 + C -0.11908 2.30267 -0.75069 -0.02626 -0.02491 -0.00359 -761.80327 -235.04766 -1266.18122 0.00510 0.00000 0.00000 0.00000 + C 6.25293 3.56175 -0.67571 -0.00072 -0.07539 -0.00375 -188.13724 715.84361 -26.14308 0.00375 0.00000 0.00000 0.00000 + C 7.65651 3.50242 -0.77371 0.01903 0.03127 0.00891 -505.60435 -1358.61674 272.81829 -0.00328 0.00000 0.00000 0.00000 + C 2.98259 2.65734 10.71679 -0.00176 0.02259 -0.00572 1122.09388 -119.58190 489.18176 -0.00890 0.00000 0.00000 0.00000 + C 5.84083 2.64192 10.50114 -0.04461 -0.01563 0.01349 237.08249 33.74188 -887.50964 0.00015 0.00000 0.00000 0.00000 + C 3.72383 3.90986 10.77435 -0.05426 -0.00552 -0.04136 623.89060 -10.91808 1574.53998 -0.01196 0.00000 0.00000 0.00000 + C 5.09994 3.85605 10.53101 0.02185 0.01180 0.01863 -650.31746 -513.16013 -710.68302 0.00975 0.00000 0.00000 0.00000 + C 1.29692 -0.17541 -0.57542 -0.01288 -0.02023 -0.00164 -403.26860 -320.50084 220.78207 -0.00352 0.00000 0.00000 0.00000 + C 4.11038 -0.23136 -0.51373 0.01210 0.02138 0.01184 -1225.81098 520.34544 -555.45813 -0.00087 0.00000 0.00000 0.00000 + C 2.00518 1.02994 -0.44504 -0.03021 0.01734 -0.01900 -374.48273 -53.39321 513.07650 -0.00049 0.00000 0.00000 0.00000 + C 3.40253 1.00450 -0.38503 0.02441 0.00774 -0.01876 -131.00921 105.06630 628.33036 0.00428 0.00000 0.00000 0.00000 + C 7.24200 0.21065 10.60215 0.00531 0.00471 -0.01189 301.05780 23.56000 -782.05103 -0.01369 0.00000 0.00000 0.00000 + C 1.52487 0.13982 10.59376 0.01459 0.03263 0.00963 138.68261 390.65380 1310.69352 -0.01383 0.00000 0.00000 0.00000 + C -0.54414 1.46584 10.66276 -0.05816 -0.03213 -0.01271 636.93915 38.53954 15.06426 -0.00043 0.00000 0.00000 0.00000 + C 0.82853 1.40017 10.62180 0.02684 -0.00681 -0.00219 383.85523 -28.80108 -2.86693 0.01962 0.00000 0.00000 0.00000 + C 1.26527 2.28209 -0.63109 0.03472 -0.01735 0.01469 681.92201 648.92550 29.63999 -0.00005 0.00000 0.00000 0.00000 + C 4.13683 2.22921 -0.47557 -0.00706 0.00798 0.00166 666.53367 235.11683 202.42536 -0.01017 0.00000 0.00000 0.00000 + C 1.99245 3.48100 -0.56899 -0.00345 0.02241 0.00719 -888.60869 -52.15410 -289.20721 0.00381 0.00000 0.00000 0.00000 + C 3.40987 3.47547 -0.48733 0.00749 -0.02130 -0.00264 955.94232 -5.09290 1163.92551 0.00264 0.00000 0.00000 0.00000 + C 7.21154 2.67009 10.60076 0.04288 -0.00136 -0.01365 41.32813 -268.55190 -309.78625 0.00673 0.00000 0.00000 0.00000 + C 1.53121 2.61982 10.61060 0.02987 0.00770 0.01451 792.12218 -691.90956 -373.97978 -0.01002 0.00000 0.00000 0.00000 + C -0.58309 3.89400 10.52254 -0.02068 -0.00235 0.02139 105.99337 814.97094 479.37739 0.00677 0.00000 0.00000 0.00000 + C 0.80493 3.83603 10.60498 0.03205 0.01222 -0.00722 -515.93295 -144.06998 60.64023 0.01293 0.00000 0.00000 0.00000 +32 +time= 978.000 (fs) Energy= -186.53681 (Hartree) Temperature= 492.312 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54684 -0.19481 -0.61176 -0.02379 0.04817 -0.00657 181.17062 -525.37687 61.37141 -0.00109 0.00000 0.00000 0.00000 + C -0.13611 -0.16812 -0.70806 0.00576 -0.02364 -0.00884 751.84154 -166.51324 70.89550 -0.00265 0.00000 0.00000 0.00000 + C 6.24782 1.07740 -0.73200 0.02423 -0.04886 0.00816 -649.08802 -204.86364 -1182.09821 -0.00171 0.00000 0.00000 0.00000 + C 7.70071 1.04716 -0.81490 -0.02606 0.01668 0.01606 -125.47238 15.92116 -1320.73769 -0.00424 0.00000 0.00000 0.00000 + C 2.95656 0.24945 10.63196 0.02134 -0.04944 0.02101 179.57268 433.40014 75.66666 -0.01716 0.00000 0.00000 0.00000 + C 5.82339 0.15813 10.54664 -0.00423 0.01992 -0.00255 346.73755 -610.45335 457.34157 -0.00342 0.00000 0.00000 0.00000 + C 3.72037 1.45876 10.66159 -0.03821 -0.02113 -0.00930 -52.22606 629.87820 38.70501 0.02304 0.00000 0.00000 0.00000 + C 5.10576 1.39387 10.54324 0.03390 0.01398 0.00870 -651.64035 91.17342 -652.51847 -0.00384 0.00000 0.00000 0.00000 + C 5.55094 2.24635 -0.59367 -0.00518 0.05699 -0.00783 -1069.96565 707.68086 787.98188 0.00175 0.00000 0.00000 0.00000 + C -0.12778 2.29929 -0.76351 -0.01117 -0.02551 -0.00030 -870.34161 -338.01686 -1281.09956 0.00618 0.00000 0.00000 0.00000 + C 6.25101 3.56579 -0.67612 -0.00062 -0.08397 -0.00231 -191.07833 404.13737 -41.72466 0.00702 0.00000 0.00000 0.00000 + C 7.65225 3.49012 -0.77062 0.02250 0.04494 0.00680 -426.89478 -1229.30559 309.57772 -0.00308 0.00000 0.00000 0.00000 + C 2.99374 2.65708 10.72144 -0.01200 0.02709 -0.00546 1114.85624 -26.17633 465.46419 -0.00610 0.00000 0.00000 0.00000 + C 5.84136 2.64161 10.49283 -0.04518 -0.01910 0.01360 52.67393 -30.89270 -831.79417 0.00061 0.00000 0.00000 0.00000 + C 3.72783 3.90952 10.78838 -0.05775 -0.00223 -0.04495 399.56587 -33.74485 1403.45785 -0.01393 0.00000 0.00000 0.00000 + C 5.09434 3.85140 10.52467 0.03131 0.01568 0.02088 -559.92842 -464.37409 -633.73917 0.01305 0.00000 0.00000 0.00000 + C 1.29236 -0.17946 -0.57328 -0.00910 -0.01442 -0.00182 -456.46850 -404.11860 213.94944 0.00038 0.00000 0.00000 0.00000 + C 4.09862 -0.22527 -0.51879 0.02604 0.01480 0.01455 -1175.74465 608.74770 -506.55460 0.00088 0.00000 0.00000 0.00000 + C 2.00018 1.03013 -0.44069 -0.02349 0.01866 -0.01906 -499.33959 18.31205 434.44182 -0.00375 0.00000 0.00000 0.00000 + C 3.40223 1.00587 -0.37952 0.01831 0.01044 -0.02035 -30.04837 137.06575 550.71487 0.00224 0.00000 0.00000 0.00000 + C 7.24523 0.21108 10.59384 0.00190 0.00786 -0.00812 323.02656 43.05327 -831.28452 -0.01075 0.00000 0.00000 0.00000 + C 1.52686 0.14507 10.60726 0.01426 0.02375 0.00615 199.05226 525.55558 1350.44950 -0.01219 0.00000 0.00000 0.00000 + C -0.54018 1.46489 10.66239 -0.05910 -0.02965 -0.01420 396.49919 -94.28746 -37.56504 -0.00175 0.00000 0.00000 0.00000 + C 0.83347 1.39960 10.62168 0.02531 -0.00564 -0.00105 494.85534 -56.96705 -12.00373 0.02371 0.00000 0.00000 0.00000 + C 1.27352 2.28786 -0.63019 0.01487 -0.02676 0.01198 825.50308 577.19704 90.31041 -0.00041 0.00000 0.00000 0.00000 + C 4.14320 2.23190 -0.47347 -0.01774 0.00685 0.00481 637.36861 268.13306 209.20921 -0.00509 0.00000 0.00000 0.00000 + C 1.98343 3.48141 -0.57158 0.01540 0.02359 0.01101 -902.85506 40.52028 -259.52912 0.00451 0.00000 0.00000 0.00000 + C 3.41974 3.47453 -0.47580 -0.01021 -0.01791 -0.00620 986.93341 -93.14896 1152.95950 -0.00096 0.00000 0.00000 0.00000 + C 7.21372 2.66735 10.59710 0.04188 0.00318 -0.01324 218.66523 -274.18288 -366.27847 0.00321 0.00000 0.00000 0.00000 + C 1.54036 2.61322 10.60746 0.02427 0.01785 0.01583 915.63718 -660.06323 -314.04021 -0.01366 0.00000 0.00000 0.00000 + C -0.58288 3.90205 10.52822 -0.02032 -0.01430 0.01834 20.51996 805.25194 567.75040 0.01055 0.00000 0.00000 0.00000 + C 0.80110 3.83510 10.60529 0.04270 0.01215 -0.00524 -383.38748 -93.54212 30.72068 0.00863 0.00000 0.00000 0.00000 +32 +time= 979.000 (fs) Energy= -186.53198 (Hartree) Temperature= 462.360 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54767 -0.19807 -0.61142 -0.03004 0.05551 -0.00826 82.83179 -326.19549 34.15948 0.00002 0.00000 0.00000 0.00000 + C -0.12835 -0.17077 -0.70772 -0.00875 -0.02402 -0.01050 775.66696 -264.26190 34.27228 -0.00539 0.00000 0.00000 0.00000 + C 6.24233 1.07333 -0.74349 0.02209 -0.03831 0.01148 -548.88193 -406.88421 -1148.40800 -0.00731 0.00000 0.00000 0.00000 + C 7.69838 1.04801 -0.82745 -0.02618 0.00819 0.01707 -233.17723 84.90133 -1254.40351 -0.00390 0.00000 0.00000 0.00000 + C 2.95924 0.25174 10.63358 0.01938 -0.04976 0.02370 267.84238 228.97281 162.48474 -0.02006 0.00000 0.00000 0.00000 + C 5.82668 0.15285 10.55110 -0.01019 0.02539 -0.00619 329.25241 -528.10239 446.73638 -0.00746 0.00000 0.00000 0.00000 + C 3.71827 1.46419 10.66159 -0.03268 -0.02860 -0.00956 -210.17248 542.50793 0.19277 0.02694 0.00000 0.00000 0.00000 + C 5.10065 1.39536 10.53708 0.04161 0.00884 0.00992 -511.46048 148.96186 -616.62570 -0.00483 0.00000 0.00000 0.00000 + C 5.54003 2.25578 -0.58612 0.01386 0.04159 -0.01297 -1091.37267 943.30896 755.52584 0.00209 0.00000 0.00000 0.00000 + C -0.13695 2.29485 -0.77633 0.00364 -0.02421 0.00312 -916.51208 -443.50524 -1282.41869 0.00705 0.00000 0.00000 0.00000 + C 6.24908 3.56636 -0.67664 -0.00150 -0.08651 -0.00078 -193.63773 56.97885 -51.34141 0.00946 0.00000 0.00000 0.00000 + C 7.64891 3.47969 -0.76724 0.02460 0.05494 0.00462 -333.83876 -1043.51118 337.63713 -0.00265 0.00000 0.00000 0.00000 + C 3.00439 2.65794 10.72587 -0.02205 0.02982 -0.00536 1065.26224 85.83019 442.83729 -0.00257 0.00000 0.00000 0.00000 + C 5.84001 2.64052 10.48507 -0.04183 -0.02085 0.01373 -134.10041 -109.87880 -775.62956 0.00118 0.00000 0.00000 0.00000 + C 3.72943 3.90909 10.80056 -0.05708 0.00092 -0.04796 160.79763 -42.97867 1217.53196 -0.01547 0.00000 0.00000 0.00000 + C 5.09004 3.84741 10.51920 0.03759 0.01910 0.02313 -430.44443 -399.55613 -547.47483 0.01520 0.00000 0.00000 0.00000 + C 1.28742 -0.18409 -0.57122 -0.00459 -0.00751 -0.00193 -494.06901 -463.72405 206.34487 0.00423 0.00000 0.00000 0.00000 + C 4.08794 -0.21857 -0.52326 0.03811 0.00716 0.01696 -1068.06992 669.92871 -446.45941 0.00282 0.00000 0.00000 0.00000 + C 1.99422 1.03108 -0.43714 -0.01525 0.01868 -0.01880 -596.44088 95.47460 355.58235 -0.00718 0.00000 0.00000 0.00000 + C 3.40268 1.00767 -0.37486 0.01071 0.01296 -0.02152 45.67168 180.21833 466.49740 0.00005 0.00000 0.00000 0.00000 + C 7.24854 0.21183 10.58519 -0.00257 0.01013 -0.00437 330.92174 75.53179 -864.91778 -0.00726 0.00000 0.00000 0.00000 + C 1.52944 0.15131 10.62102 0.01407 0.01387 0.00264 258.01930 623.74419 1375.81653 -0.00997 0.00000 0.00000 0.00000 + C -0.53866 1.46272 10.66142 -0.05526 -0.02611 -0.01571 152.17314 -216.89498 -96.35039 -0.00315 0.00000 0.00000 0.00000 + C 0.83947 1.39880 10.62152 0.02119 -0.00347 0.00025 599.52252 -80.29448 -16.39455 0.02659 0.00000 0.00000 0.00000 + C 1.28239 2.29252 -0.62879 -0.00489 -0.03519 0.00888 887.02485 466.56200 139.79343 -0.00043 0.00000 0.00000 0.00000 + C 4.14884 2.23486 -0.47118 -0.02856 0.00580 0.00766 564.05100 296.46221 229.04242 0.00072 0.00000 0.00000 0.00000 + C 1.97503 3.48279 -0.57372 0.03248 0.02334 0.01467 -839.15440 138.07195 -214.05535 0.00510 0.00000 0.00000 0.00000 + C 3.42918 3.47286 -0.46453 -0.02595 -0.01234 -0.00955 944.72093 -167.18456 1127.26738 -0.00469 0.00000 0.00000 0.00000 + C 7.21764 2.66474 10.59289 0.03676 0.00692 -0.01272 391.84633 -261.03871 -421.09939 -0.00025 0.00000 0.00000 0.00000 + C 1.55052 2.60736 10.60497 0.01769 0.02692 0.01690 1016.01810 -586.24638 -248.64447 -0.01659 0.00000 0.00000 0.00000 + C -0.58351 3.90951 10.53465 -0.01699 -0.02558 0.01506 -63.45990 746.11108 643.52206 0.01384 0.00000 0.00000 0.00000 + C 0.79903 3.83466 10.60538 0.05047 0.01244 -0.00307 -206.83068 -43.30964 8.97876 0.00387 0.00000 0.00000 0.00000 +32 +time= 980.000 (fs) Energy= -186.52710 (Hartree) Temperature= 429.832 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54725 -0.19904 -0.61142 -0.03284 0.05708 -0.00993 -41.34856 -96.70506 -0.07227 0.00085 0.00000 0.00000 0.00000 + C -0.12095 -0.17440 -0.70781 -0.02323 -0.02247 -0.01203 739.49376 -363.58393 -9.20687 -0.00761 0.00000 0.00000 0.00000 + C 6.23775 1.06768 -0.75450 0.01868 -0.02573 0.01497 -457.55215 -565.27346 -1100.99851 -0.01235 0.00000 0.00000 0.00000 + C 7.69497 1.04920 -0.83929 -0.02508 -0.00150 0.01795 -341.41357 118.74438 -1183.88790 -0.00353 0.00000 0.00000 0.00000 + C 2.96272 0.25197 10.63618 0.01645 -0.04805 0.02573 348.00093 23.22229 260.39091 -0.02174 0.00000 0.00000 0.00000 + C 5.82955 0.14862 10.55532 -0.01469 0.02958 -0.00965 287.14938 -423.13841 421.06167 -0.01074 0.00000 0.00000 0.00000 + C 3.71482 1.46843 10.66120 -0.02473 -0.03502 -0.00969 -345.25352 424.25147 -39.40685 0.02884 0.00000 0.00000 0.00000 + C 5.09726 1.39721 10.53132 0.04497 0.00372 0.01117 -339.40839 185.50673 -575.68666 -0.00536 0.00000 0.00000 0.00000 + C 5.52969 2.26693 -0.57910 0.03267 0.02407 -0.01812 -1034.05557 1115.24402 701.81544 0.00253 0.00000 0.00000 0.00000 + C -0.14596 2.28942 -0.78903 0.01694 -0.02089 0.00661 -901.45158 -543.61296 -1269.59250 0.00772 0.00000 0.00000 0.00000 + C 6.24708 3.56335 -0.67718 -0.00340 -0.08236 0.00081 -199.84181 -300.69459 -54.62459 0.01081 0.00000 0.00000 0.00000 + C 7.64659 3.47153 -0.76368 0.02546 0.06089 0.00237 -232.12936 -816.34688 356.67026 -0.00216 0.00000 0.00000 0.00000 + C 3.01413 2.66003 10.73008 -0.03127 0.03028 -0.00543 974.11349 209.11048 420.59016 0.00157 0.00000 0.00000 0.00000 + C 5.83694 2.63856 10.47788 -0.03499 -0.02073 0.01389 -307.01460 -196.08429 -718.93960 0.00185 0.00000 0.00000 0.00000 + C 3.72868 3.90870 10.81075 -0.05223 0.00389 -0.05046 -75.17748 -39.19533 1019.17512 -0.01645 0.00000 0.00000 0.00000 + C 5.08729 3.84420 10.51468 0.04027 0.02190 0.02536 -275.02587 -320.60623 -451.93080 0.01597 0.00000 0.00000 0.00000 + C 1.28229 -0.18904 -0.56924 0.00059 0.00003 -0.00197 -513.03817 -494.75964 198.30003 0.00781 0.00000 0.00000 0.00000 + C 4.07883 -0.21158 -0.52702 0.04776 -0.00092 0.01906 -910.49483 699.51083 -376.39786 0.00477 0.00000 0.00000 0.00000 + C 1.98763 1.03281 -0.43436 -0.00633 0.01737 -0.01827 -659.45829 172.68556 277.78164 -0.01039 0.00000 0.00000 0.00000 + C 3.40358 1.01001 -0.37108 0.00255 0.01505 -0.02222 89.97478 233.80346 377.44747 -0.00211 0.00000 0.00000 0.00000 + C 7.25174 0.21301 10.57636 -0.00775 0.01112 -0.00075 320.32506 117.42397 -883.04849 -0.00343 0.00000 0.00000 0.00000 + C 1.53261 0.15812 10.63489 0.01399 0.00359 -0.00089 316.21816 681.08497 1386.65141 -0.00723 0.00000 0.00000 0.00000 + C -0.53942 1.45947 10.65981 -0.04720 -0.02163 -0.01707 -76.28207 -324.85447 -161.35204 -0.00448 0.00000 0.00000 0.00000 + C 0.84634 1.39785 10.62136 0.01498 -0.00041 0.00157 687.14772 -94.66078 -15.44741 0.02804 0.00000 0.00000 0.00000 + C 1.29106 2.29574 -0.62702 -0.02279 -0.04151 0.00558 866.82343 321.08298 176.46006 -0.00014 0.00000 0.00000 0.00000 + C 4.15330 2.23806 -0.46858 -0.03857 0.00470 0.01012 445.96862 320.42400 260.65603 0.00668 0.00000 0.00000 0.00000 + C 1.96799 3.48514 -0.57526 0.04651 0.02121 0.01794 -704.86113 234.58373 -153.46067 0.00536 0.00000 0.00000 0.00000 + C 3.43756 3.47068 -0.45365 -0.03914 -0.00493 -0.01266 837.42749 -218.22785 1087.70378 -0.00824 0.00000 0.00000 0.00000 + C 7.22308 2.66241 10.58815 0.02821 0.00969 -0.01218 543.82945 -232.45076 -473.74399 -0.00340 0.00000 0.00000 0.00000 + C 1.56142 2.60261 10.60319 0.01031 0.03447 0.01775 1089.16532 -474.95614 -178.83341 -0.01870 0.00000 0.00000 0.00000 + C -0.58485 3.91591 10.54171 -0.01099 -0.03541 0.01163 -133.67372 640.34313 705.72622 0.01631 0.00000 0.00000 0.00000 + C 0.79905 3.83474 10.60534 0.05485 0.01301 -0.00078 1.84306 8.12877 -3.79980 -0.00105 0.00000 0.00000 0.00000 +32 +time= 981.000 (fs) Energy= -186.52282 (Hartree) Temperature= 399.175 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54548 -0.19764 -0.61183 -0.03244 0.05284 -0.01143 -177.13821 139.29305 -41.16777 0.00127 0.00000 0.00000 0.00000 + C -0.11452 -0.17897 -0.70840 -0.03675 -0.01954 -0.01340 643.47069 -456.50804 -59.01580 -0.00919 0.00000 0.00000 0.00000 + C 6.23395 1.06096 -0.76489 0.01485 -0.01250 0.01829 -380.30679 -671.65732 -1039.14523 -0.01632 0.00000 0.00000 0.00000 + C 7.69052 1.05032 -0.85038 -0.02293 -0.01147 0.01875 -445.09178 112.54910 -1109.73873 -0.00316 0.00000 0.00000 0.00000 + C 2.96688 0.25022 10.63985 0.01268 -0.04438 0.02704 416.00886 -175.45427 366.70360 -0.02208 0.00000 0.00000 0.00000 + C 5.83182 0.14561 10.55913 -0.01757 0.03241 -0.01278 226.42054 -300.84833 381.09200 -0.01313 0.00000 0.00000 0.00000 + C 3.71034 1.47123 10.66040 -0.01509 -0.03967 -0.00961 -447.49694 279.46198 -79.51853 0.02859 0.00000 0.00000 0.00000 + C 5.09572 1.39922 10.52602 0.04397 -0.00128 0.01247 -153.47669 200.88265 -529.55485 -0.00533 0.00000 0.00000 0.00000 + C 5.52070 2.27908 -0.57283 0.04885 0.00585 -0.02282 -898.98810 1214.73886 626.85382 0.00322 0.00000 0.00000 0.00000 + C -0.15428 2.28312 -0.80145 0.02792 -0.01568 0.01006 -831.39441 -629.98893 -1242.32923 0.00813 0.00000 0.00000 0.00000 + C 6.24494 3.55694 -0.67770 -0.00586 -0.07163 0.00235 -213.89228 -641.21758 -51.34547 0.01111 0.00000 0.00000 0.00000 + C 7.64532 3.46588 -0.76001 0.02528 0.06261 0.00006 -126.84421 -564.61946 366.42853 -0.00176 0.00000 0.00000 0.00000 + C 3.02258 2.66337 10.73406 -0.03902 0.02802 -0.00569 844.84266 334.28622 398.08732 0.00608 0.00000 0.00000 0.00000 + C 5.83243 2.63574 10.47126 -0.02549 -0.01867 0.01404 -451.68211 -281.81919 -661.56282 0.00258 0.00000 0.00000 0.00000 + C 3.72577 3.90846 10.81886 -0.04355 0.00657 -0.05240 -291.13536 -23.12830 810.50876 -0.01675 0.00000 0.00000 0.00000 + C 5.08620 3.84190 10.51121 0.03949 0.02392 0.02755 -108.52348 -230.07711 -347.11454 0.01528 0.00000 0.00000 0.00000 + C 1.27718 -0.19399 -0.56734 0.00610 0.00769 -0.00193 -510.59863 -494.62571 190.11778 0.01093 0.00000 0.00000 0.00000 + C 4.07170 -0.20462 -0.53000 0.05458 -0.00864 0.02088 -713.04034 695.68496 -297.65906 0.00649 0.00000 0.00000 0.00000 + C 1.98077 1.03525 -0.43234 0.00248 0.01473 -0.01751 -685.62236 244.47405 202.19857 -0.01296 0.00000 0.00000 0.00000 + C 3.40459 1.01297 -0.36823 -0.00527 0.01639 -0.02257 100.53870 296.01848 285.51920 -0.00411 0.00000 0.00000 0.00000 + C 7.25462 0.21464 10.56750 -0.01314 0.01032 0.00265 288.27184 163.38566 -886.21360 0.00051 0.00000 0.00000 0.00000 + C 1.53635 0.16508 10.64872 0.01397 -0.00652 -0.00436 374.05861 695.89666 1382.90896 -0.00410 0.00000 0.00000 0.00000 + C -0.54213 1.45533 10.65749 -0.03588 -0.01625 -0.01826 -271.43743 -414.29385 -231.98169 -0.00557 0.00000 0.00000 0.00000 + C 0.85383 1.39689 10.62127 0.00742 0.00337 0.00288 749.11151 -96.37608 -8.99813 0.02799 0.00000 0.00000 0.00000 + C 1.29879 2.29723 -0.62503 -0.03765 -0.04478 0.00230 772.60761 149.44081 199.49395 0.00031 0.00000 0.00000 0.00000 + C 4.15617 2.24146 -0.46555 -0.04660 0.00353 0.01202 286.48748 339.82868 302.43431 0.01216 0.00000 0.00000 0.00000 + C 1.96286 3.48836 -0.57605 0.05672 0.01692 0.02072 -512.54132 322.27088 -79.33996 0.00510 0.00000 0.00000 0.00000 + C 3.44431 3.46829 -0.44330 -0.04946 0.00369 -0.01543 675.59468 -238.62260 1035.29519 -0.01121 0.00000 0.00000 0.00000 + C 7.22968 2.66049 10.58291 0.01731 0.01143 -0.01151 660.47467 -192.40130 -524.16263 -0.00603 0.00000 0.00000 0.00000 + C 1.57273 2.59928 10.60213 0.00239 0.04020 0.01833 1131.81588 -332.42954 -105.48665 -0.01993 0.00000 0.00000 0.00000 + C -0.58664 3.92085 10.54925 -0.00303 -0.04315 0.00816 -179.10471 493.93122 753.77044 0.01769 0.00000 0.00000 0.00000 + C 0.80133 3.83536 10.60527 0.05573 0.01371 0.00160 228.61144 61.92431 -7.07776 -0.00582 0.00000 0.00000 0.00000 +32 +time= 982.000 (fs) Energy= -186.51967 (Hartree) Temperature= 374.348 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.54237 -0.19407 -0.61271 -0.02952 0.04356 -0.01265 -311.25557 357.76013 -88.47348 0.00127 0.00000 0.00000 0.00000 + C -0.10960 -0.18434 -0.70955 -0.04828 -0.01562 -0.01446 491.51891 -537.28905 -114.49975 -0.01005 0.00000 0.00000 0.00000 + C 6.23076 1.05373 -0.77452 0.01119 0.00042 0.02120 -318.90737 -723.33045 -963.58141 -0.01894 0.00000 0.00000 0.00000 + C 7.68512 1.05098 -0.86071 -0.01988 -0.02070 0.01940 -539.88224 65.13261 -1032.27924 -0.00280 0.00000 0.00000 0.00000 + C 2.97157 0.24663 10.64464 0.00833 -0.03890 0.02768 468.43553 -358.95864 478.45338 -0.02104 0.00000 0.00000 0.00000 + C 5.83335 0.14394 10.56241 -0.01885 0.03383 -0.01557 153.76835 -166.86030 328.19801 -0.01457 0.00000 0.00000 0.00000 + C 3.70525 1.47238 10.65921 -0.00470 -0.04198 -0.00931 -509.88953 115.45591 -119.31249 0.02624 0.00000 0.00000 0.00000 + C 5.09600 1.40118 10.52124 0.03907 -0.00605 0.01369 28.32345 195.57870 -478.06417 -0.00464 0.00000 0.00000 0.00000 + C 5.51373 2.29147 -0.56751 0.06012 -0.01221 -0.02670 -697.02602 1238.91621 532.44562 0.00421 0.00000 0.00000 0.00000 + C -0.16143 2.27617 -0.81346 0.03610 -0.00899 0.01340 -715.94657 -694.84175 -1200.77733 0.00817 0.00000 0.00000 0.00000 + C 6.24256 3.54756 -0.67811 -0.00789 -0.05518 0.00365 -238.10442 -937.37982 -41.71009 0.01062 0.00000 0.00000 0.00000 + C 7.64509 3.46282 -0.75634 0.02412 0.06016 -0.00236 -22.32516 -305.76445 366.62770 -0.00154 0.00000 0.00000 0.00000 + C 3.02942 2.66787 10.73780 -0.04473 0.02276 -0.00620 683.51205 450.12022 374.48266 0.01062 0.00000 0.00000 0.00000 + C 5.82686 2.63215 10.46523 -0.01427 -0.01462 0.01419 -557.09385 -359.01986 -603.56757 0.00332 0.00000 0.00000 0.00000 + C 3.72106 3.90851 10.82479 -0.03181 0.00876 -0.05374 -471.18712 4.03598 593.81848 -0.01625 0.00000 0.00000 0.00000 + C 5.08675 3.84059 10.50888 0.03576 0.02502 0.02955 54.75778 -131.20497 -233.26770 0.01318 0.00000 0.00000 0.00000 + C 1.27233 -0.19862 -0.56551 0.01149 0.01487 -0.00192 -485.39655 -462.84789 182.07397 0.01337 0.00000 0.00000 0.00000 + C 4.06683 -0.19802 -0.53211 0.05840 -0.01512 0.02239 -487.37947 659.96928 -211.37590 0.00772 0.00000 0.00000 0.00000 + C 1.97402 1.03831 -0.43104 0.01048 0.01087 -0.01661 -675.36570 305.36745 129.74425 -0.01453 0.00000 0.00000 0.00000 + C 3.40538 1.01661 -0.36631 -0.01199 0.01669 -0.02256 78.76105 363.79050 192.14283 -0.00585 0.00000 0.00000 0.00000 + C 7.25696 0.21670 10.55875 -0.01813 0.00744 0.00577 233.95315 206.04335 -875.32766 0.00430 0.00000 0.00000 0.00000 + C 1.54066 0.17177 10.66236 0.01379 -0.01584 -0.00764 431.81042 668.92213 1364.81706 -0.00075 0.00000 0.00000 0.00000 + C -0.54633 1.45052 10.65441 -0.02245 -0.01012 -0.01916 -419.79373 -481.50125 -307.54321 -0.00630 0.00000 0.00000 0.00000 + C 0.86163 1.39606 10.62130 -0.00061 0.00746 0.00408 779.79513 -82.43266 2.86350 0.02642 0.00000 0.00000 0.00000 + C 1.30495 2.29687 -0.62294 -0.04873 -0.04425 -0.00082 616.92869 -35.69294 208.93838 0.00076 0.00000 0.00000 0.00000 + C 4.15710 2.24501 -0.46203 -0.05143 0.00236 0.01325 93.79745 354.39877 352.07308 0.01660 0.00000 0.00000 0.00000 + C 1.96008 3.49228 -0.57599 0.06256 0.01048 0.02290 -278.02775 392.21816 6.27219 0.00427 0.00000 0.00000 0.00000 + C 3.44903 3.46606 -0.43358 -0.05680 0.01277 -0.01786 471.11406 -223.35945 971.45900 -0.01327 0.00000 0.00000 0.00000 + C 7.23700 2.65904 10.57719 0.00532 0.01206 -0.01072 732.02030 -145.14124 -571.80155 -0.00798 0.00000 0.00000 0.00000 + C 1.58415 2.59762 10.60183 -0.00593 0.04393 0.01867 1141.69417 -166.21495 -29.75305 -0.02022 0.00000 0.00000 0.00000 + C -0.58856 3.92401 10.55712 0.00598 -0.04808 0.00466 -191.62185 315.52284 787.43572 0.01782 0.00000 0.00000 0.00000 + C 0.80592 3.83655 10.60526 0.05339 0.01435 0.00407 459.01241 118.60743 -0.51123 -0.01014 0.00000 0.00000 0.00000 +32 +time= 983.000 (fs) Energy= -186.51792 (Hartree) Temperature= 358.071 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.53803 -0.18869 -0.61412 -0.02494 0.03064 -0.01342 -433.32963 537.83150 -140.82461 0.00100 0.00000 0.00000 0.00000 + C -0.10668 -0.19036 -0.71129 -0.05677 -0.01101 -0.01511 291.89046 -601.87790 -174.30555 -0.01019 0.00000 0.00000 0.00000 + C 6.22803 1.04651 -0.78328 0.00805 0.01230 0.02352 -272.67154 -721.62757 -875.97972 -0.02018 0.00000 0.00000 0.00000 + C 7.67890 1.05077 -0.87023 -0.01605 -0.02838 0.01992 -622.10017 -20.48381 -952.08690 -0.00242 0.00000 0.00000 0.00000 + C 2.97659 0.24143 10.65056 0.00361 -0.03173 0.02755 502.87311 -519.81455 592.85676 -0.01865 0.00000 0.00000 0.00000 + C 5.83411 0.14367 10.56505 -0.01855 0.03386 -0.01794 75.83016 -27.01147 263.76929 -0.01503 0.00000 0.00000 0.00000 + C 3.69995 1.47180 10.65763 0.00556 -0.04160 -0.00870 -529.31699 -58.13650 -157.82616 0.02197 0.00000 0.00000 0.00000 + C 5.09790 1.40288 10.51703 0.03106 -0.01054 0.01480 189.85175 170.53863 -421.50383 -0.00328 0.00000 0.00000 0.00000 + C 5.50924 2.30335 -0.56329 0.06489 -0.02977 -0.02944 -448.45309 1188.39890 422.01743 0.00536 0.00000 0.00000 0.00000 + C -0.16710 2.26885 -0.82491 0.04140 -0.00145 0.01662 -566.70219 -732.00703 -1145.40835 0.00772 0.00000 0.00000 0.00000 + C 6.23985 3.53591 -0.67838 -0.00854 -0.03440 0.00457 -270.74824 -1165.55754 -26.64262 0.00972 0.00000 0.00000 0.00000 + C 7.64587 3.46225 -0.75278 0.02196 0.05384 -0.00484 77.39455 -57.03074 356.84345 -0.00151 0.00000 0.00000 0.00000 + C 3.03440 2.67331 10.74129 -0.04793 0.01462 -0.00696 498.57055 544.22317 348.80254 0.01482 0.00000 0.00000 0.00000 + C 5.82070 2.62795 10.45978 -0.00236 -0.00871 0.01429 -616.12634 -419.49051 -544.94493 0.00393 0.00000 0.00000 0.00000 + C 3.71503 3.90891 10.82851 -0.01786 0.01022 -0.05431 -602.72147 40.23853 371.59908 -0.01492 0.00000 0.00000 0.00000 + C 5.08878 3.84031 10.50777 0.02981 0.02509 0.03115 202.60998 -27.76380 -111.11930 0.00987 0.00000 0.00000 0.00000 + C 1.26795 -0.20263 -0.56377 0.01619 0.02093 -0.00199 -437.90296 -401.37300 174.10611 0.01490 0.00000 0.00000 0.00000 + C 4.06437 -0.19204 -0.53330 0.05898 -0.01970 0.02365 -245.92662 597.45582 -118.85852 0.00827 0.00000 0.00000 0.00000 + C 1.96770 1.04181 -0.43043 0.01720 0.00593 -0.01562 -632.05698 350.27515 61.03836 -0.01482 0.00000 0.00000 0.00000 + C 3.40567 1.02093 -0.36532 -0.01705 0.01568 -0.02228 29.17823 432.77712 98.83727 -0.00729 0.00000 0.00000 0.00000 + C 7.25855 0.21907 10.55023 -0.02215 0.00242 0.00860 158.99152 236.78247 -851.50374 0.00768 0.00000 0.00000 0.00000 + C 1.54555 0.17780 10.67570 0.01325 -0.02364 -0.01063 488.79412 603.39606 1333.20780 0.00258 0.00000 0.00000 0.00000 + C -0.55146 1.44528 10.65055 -0.00818 -0.00347 -0.01973 -512.61860 -523.34389 -386.78483 -0.00657 0.00000 0.00000 0.00000 + C 0.86940 1.39555 10.62150 -0.00826 0.01141 0.00514 777.26512 -51.60836 19.69598 0.02343 0.00000 0.00000 0.00000 + C 1.30911 2.29469 -0.62089 -0.05589 -0.03981 -0.00365 415.41897 -218.65778 205.50618 0.00108 0.00000 0.00000 0.00000 + C 4.15592 2.24865 -0.45796 -0.05219 0.00134 0.01376 -118.85638 364.13022 406.82113 0.01961 0.00000 0.00000 0.00000 + C 1.95989 3.49664 -0.57498 0.06373 0.00245 0.02441 -19.37536 435.54585 100.90134 0.00294 0.00000 0.00000 0.00000 + C 3.45139 3.46436 -0.42461 -0.06106 0.02148 -0.01980 236.24248 -170.56250 897.57942 -0.01416 0.00000 0.00000 0.00000 + C 7.24454 2.65808 10.57103 -0.00664 0.01156 -0.00975 754.00889 -95.27439 -616.14588 -0.00916 0.00000 0.00000 0.00000 + C 1.59532 2.59778 10.60231 -0.01440 0.04558 0.01875 1117.17065 15.38676 47.40457 -0.01958 0.00000 0.00000 0.00000 + C -0.59023 3.92517 10.56519 0.01499 -0.04978 0.00116 -166.92910 116.70061 806.67065 0.01667 0.00000 0.00000 0.00000 + C 0.81272 3.83833 10.60542 0.04823 0.01477 0.00650 679.74513 177.94057 16.27758 -0.01375 0.00000 0.00000 0.00000 +32 +time= 984.000 (fs) Energy= -186.51758 (Hartree) Temperature= 351.291 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.53267 -0.18204 -0.61608 -0.01950 0.01572 -0.01367 -536.47537 664.50077 -196.31936 0.00063 0.00000 0.00000 0.00000 + C -0.10611 -0.19683 -0.71366 -0.06136 -0.00583 -0.01528 57.15505 -647.39889 -236.82298 -0.00966 0.00000 0.00000 0.00000 + C 6.22564 1.03980 -0.79107 0.00557 0.02276 0.02518 -239.39905 -670.77256 -778.76739 -0.02022 0.00000 0.00000 0.00000 + C 7.67201 1.04939 -0.87892 -0.01149 -0.03374 0.02030 -688.48113 -137.85955 -869.74966 -0.00204 0.00000 0.00000 0.00000 + C 2.98177 0.23492 10.65763 -0.00125 -0.02305 0.02666 517.78340 -651.04033 706.72063 -0.01504 0.00000 0.00000 0.00000 + C 5.83410 0.14480 10.56694 -0.01687 0.03250 -0.01981 -0.86433 112.97466 189.56052 -0.01451 0.00000 0.00000 0.00000 + C 3.69489 1.46950 10.65569 0.01478 -0.03852 -0.00771 -506.36117 -230.16647 -193.82059 0.01615 0.00000 0.00000 0.00000 + C 5.10109 1.40415 10.51342 0.02090 -0.01447 0.01568 318.26232 126.95080 -360.35551 -0.00131 0.00000 0.00000 0.00000 + C 5.50744 2.31401 -0.56028 0.06251 -0.04656 -0.03088 -180.15706 1065.30449 300.27058 0.00654 0.00000 0.00000 0.00000 + C -0.17106 2.26147 -0.83568 0.04384 0.00621 0.01968 -395.54892 -738.00765 -1076.73551 0.00661 0.00000 0.00000 0.00000 + C 6.23679 3.52283 -0.67846 -0.00692 -0.01092 0.00495 -306.06730 -1307.79308 -7.79060 0.00879 0.00000 0.00000 0.00000 + C 7.64755 3.46391 -0.74941 0.01870 0.04415 -0.00740 168.16172 165.54822 336.78846 -0.00158 0.00000 0.00000 0.00000 + C 3.03741 2.67936 10.74449 -0.04836 0.00414 -0.00789 300.37223 604.65627 320.00243 0.01830 0.00000 0.00000 0.00000 + C 5.81444 2.62340 10.45492 0.00935 -0.00121 0.01434 -625.89703 -455.52258 -485.89816 0.00428 0.00000 0.00000 0.00000 + C 3.70827 3.90973 10.82998 -0.00281 0.01049 -0.05399 -676.58023 82.47487 147.00937 -0.01278 0.00000 0.00000 0.00000 + C 5.09204 3.84107 10.50794 0.02244 0.02411 0.03218 325.82972 75.94206 17.66137 0.00569 0.00000 0.00000 0.00000 + C 1.26424 -0.20578 -0.56211 0.01969 0.02538 -0.00221 -370.96808 -314.84776 165.86418 0.01527 0.00000 0.00000 0.00000 + C 4.06435 -0.18688 -0.53351 0.05637 -0.02198 0.02467 -2.08283 515.99757 -21.10402 0.00807 0.00000 0.00000 0.00000 + C 1.96209 1.04556 -0.43047 0.02242 0.00011 -0.01459 -560.94510 374.75803 -3.57812 -0.01372 0.00000 0.00000 0.00000 + C 3.40525 1.02591 -0.36525 -0.02016 0.01332 -0.02175 -41.32135 497.60245 6.71019 -0.00841 0.00000 0.00000 0.00000 + C 7.25923 0.22154 10.54207 -0.02469 -0.00449 0.01115 67.40949 246.75421 -815.98341 0.01041 0.00000 0.00000 0.00000 + C 1.55099 0.18286 10.68859 0.01215 -0.02938 -0.01322 543.56488 505.65420 1289.24975 0.00568 0.00000 0.00000 0.00000 + C -0.55692 1.43991 10.64586 0.00580 0.00337 -0.01994 -546.43946 -537.70229 -468.38140 -0.00636 0.00000 0.00000 0.00000 + C 0.87683 1.39550 10.62191 -0.01485 0.01471 0.00602 743.11478 -4.44379 40.90309 0.01921 0.00000 0.00000 0.00000 + C 1.31095 2.29085 -0.61898 -0.05929 -0.03196 -0.00608 184.32025 -383.28305 190.40392 0.00122 0.00000 0.00000 0.00000 + C 4.15257 2.25234 -0.45333 -0.04860 0.00062 0.01347 -334.63299 369.64813 463.69147 0.02098 0.00000 0.00000 0.00000 + C 1.96233 3.50109 -0.57296 0.06032 -0.00624 0.02517 244.11707 445.67143 201.78641 0.00131 0.00000 0.00000 0.00000 + C 3.45123 3.46354 -0.41645 -0.06212 0.02901 -0.02127 -16.24356 -81.76242 815.68450 -0.01380 0.00000 0.00000 0.00000 + C 7.25181 2.65761 10.56446 -0.01760 0.00995 -0.00859 726.53575 -47.50375 -656.49098 -0.00952 0.00000 0.00000 0.00000 + C 1.60590 2.59981 10.60356 -0.02280 0.04516 0.01857 1057.63699 203.80598 124.90363 -0.01801 0.00000 0.00000 0.00000 + C -0.59128 3.92428 10.57330 0.02312 -0.04806 -0.00233 -104.94723 -89.12624 811.45903 0.01430 0.00000 0.00000 0.00000 + C 0.82151 3.84072 10.60586 0.04090 0.01480 0.00890 879.14854 238.98628 43.12815 -0.01648 0.00000 0.00000 0.00000 +32 +time= 985.000 (fs) Energy= -186.51840 (Hartree) Temperature= 353.130 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.52650 -0.17475 -0.61861 -0.01363 0.00037 -0.01339 -617.13783 729.48467 -252.87852 0.00031 0.00000 0.00000 0.00000 + C -0.10808 -0.20355 -0.71666 -0.06139 -0.00011 -0.01489 -196.55289 -671.51438 -300.04511 -0.00846 0.00000 0.00000 0.00000 + C 6.22347 1.03404 -0.79782 0.00364 0.03144 0.02617 -216.41059 -576.66791 -674.71037 -0.01926 0.00000 0.00000 0.00000 + C 7.66465 1.04662 -0.88678 -0.00632 -0.03628 0.02050 -736.00063 -277.35608 -785.86244 -0.00171 0.00000 0.00000 0.00000 + C 2.98690 0.22745 10.66580 -0.00603 -0.01309 0.02507 512.58614 -746.37173 816.91223 -0.01039 0.00000 0.00000 0.00000 + C 5.83340 0.14727 10.56802 -0.01407 0.02978 -0.02116 -70.61712 247.32993 107.62637 -0.01305 0.00000 0.00000 0.00000 + C 3.69044 1.46560 10.65343 0.02242 -0.03311 -0.00636 -445.28970 -389.42789 -225.74868 0.00925 0.00000 0.00000 0.00000 + C 5.10513 1.40482 10.51047 0.00961 -0.01756 0.01624 404.65631 67.10883 -295.57956 0.00117 0.00000 0.00000 0.00000 + C 5.50822 2.32273 -0.55856 0.05354 -0.06218 -0.03099 78.26818 872.79888 172.56911 0.00763 0.00000 0.00000 0.00000 + C -0.17320 2.25435 -0.84563 0.04358 0.01311 0.02259 -214.31181 -712.32874 -995.38748 0.00475 0.00000 0.00000 0.00000 + C 6.23344 3.50930 -0.67833 -0.00279 0.01346 0.00473 -334.71290 -1352.95323 12.64984 0.00804 0.00000 0.00000 0.00000 + C 7.65000 3.46739 -0.74635 0.01432 0.03174 -0.00998 245.47530 348.09206 306.14697 -0.00157 0.00000 0.00000 0.00000 + C 3.03841 2.68558 10.74737 -0.04593 -0.00771 -0.00900 100.40883 621.75845 287.32556 0.02076 0.00000 0.00000 0.00000 + C 5.80856 2.61879 10.45065 0.02008 0.00732 0.01438 -587.25157 -460.56014 -426.65144 0.00421 0.00000 0.00000 0.00000 + C 3.70138 3.91099 10.82922 0.01231 0.00917 -0.05267 -688.20910 125.81287 -76.23863 -0.00997 0.00000 0.00000 0.00000 + C 5.09622 3.84283 10.50945 0.01449 0.02203 0.03243 418.60569 175.59311 150.66026 0.00103 0.00000 0.00000 0.00000 + C 1.26134 -0.20788 -0.56055 0.02161 0.02787 -0.00268 -289.56968 -209.91469 156.67596 0.01431 0.00000 0.00000 0.00000 + C 4.06666 -0.18263 -0.53270 0.05052 -0.02190 0.02539 230.95156 425.11110 80.83847 0.00717 0.00000 0.00000 0.00000 + C 1.95740 1.04931 -0.43111 0.02587 -0.00615 -0.01364 -468.28596 375.20633 -63.94638 -0.01127 0.00000 0.00000 0.00000 + C 3.40401 1.03144 -0.36608 -0.02119 0.00970 -0.02101 -124.69564 552.64141 -83.23621 -0.00922 0.00000 0.00000 0.00000 + C 7.25888 0.22382 10.53437 -0.02541 -0.01257 0.01347 -34.70657 228.17680 -769.90711 0.01229 0.00000 0.00000 0.00000 + C 1.55693 0.18670 10.70093 0.01030 -0.03254 -0.01544 593.76402 384.16612 1234.56046 0.00835 0.00000 0.00000 0.00000 + C -0.56215 1.43467 10.64035 0.01846 0.00993 -0.01980 -522.49680 -523.77597 -550.87296 -0.00573 0.00000 0.00000 0.00000 + C 0.88365 1.39607 10.62256 -0.01996 0.01699 0.00671 681.68623 56.34378 65.73737 0.01398 0.00000 0.00000 0.00000 + C 1.31034 2.28570 -0.61733 -0.05928 -0.02165 -0.00805 -60.85783 -515.42992 165.24362 0.00117 0.00000 0.00000 0.00000 + C 4.14721 2.25607 -0.44813 -0.04121 0.00036 0.01248 -535.59750 372.20241 519.36527 0.02073 0.00000 0.00000 0.00000 + C 1.96726 3.50529 -0.56990 0.05245 -0.01443 0.02519 493.49841 419.84886 305.80636 -0.00035 0.00000 0.00000 0.00000 + C 3.44849 3.46392 -0.40917 -0.05972 0.03470 -0.02219 -273.12292 38.17135 727.71397 -0.01225 0.00000 0.00000 0.00000 + C 7.25835 2.65754 10.55754 -0.02679 0.00731 -0.00727 653.74647 -6.37491 -692.05631 -0.00908 0.00000 0.00000 0.00000 + C 1.61553 2.60372 10.60557 -0.03078 0.04274 0.01815 963.36547 390.49344 201.62571 -0.01552 0.00000 0.00000 0.00000 + C -0.59137 3.92140 10.58132 0.02965 -0.04311 -0.00581 -9.39839 -287.84665 801.78447 0.01091 0.00000 0.00000 0.00000 + C 0.83199 3.84372 10.60665 0.03190 0.01437 0.01114 1048.21282 300.18185 79.87919 -0.01822 0.00000 0.00000 0.00000 +32 +time= 986.000 (fs) Energy= -186.52001 (Hartree) Temperature= 361.475 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.51976 -0.16744 -0.62170 -0.00737 -0.01410 -0.01258 -673.51275 731.02489 -308.29673 0.00015 0.00000 0.00000 0.00000 + C -0.11258 -0.21027 -0.72027 -0.05669 0.00618 -0.01393 -450.39643 -671.98222 -361.63689 -0.00667 0.00000 0.00000 0.00000 + C 6.22146 1.02957 -0.80348 0.00211 0.03798 0.02657 -201.38612 -446.66238 -566.56383 -0.01755 0.00000 0.00000 0.00000 + C 7.65703 1.04234 -0.89379 -0.00068 -0.03576 0.02054 -762.16728 -427.35399 -701.15643 -0.00155 0.00000 0.00000 0.00000 + C 2.99177 0.21945 10.67501 -0.01044 -0.00227 0.02282 487.63077 -800.49693 920.51891 -0.00499 0.00000 0.00000 0.00000 + C 5.83211 0.15098 10.56822 -0.01045 0.02571 -0.02195 -128.83129 370.47702 20.10766 -0.01067 0.00000 0.00000 0.00000 + C 3.68691 1.46034 10.65091 0.02804 -0.02595 -0.00462 -352.61766 -526.31051 -252.10025 0.00184 0.00000 0.00000 0.00000 + C 5.10958 1.40477 10.50818 -0.00176 -0.01924 0.01643 444.33807 -5.50712 -228.47790 0.00394 0.00000 0.00000 0.00000 + C 5.51122 2.32889 -0.55811 0.03955 -0.07585 -0.02993 299.60734 615.71743 44.40714 0.00852 0.00000 0.00000 0.00000 + C -0.17354 2.24777 -0.85465 0.04085 0.01857 0.02524 -34.14905 -658.13894 -902.01439 0.00209 0.00000 0.00000 0.00000 + C 6.22998 3.49633 -0.67801 0.00340 0.03694 0.00391 -346.29127 -1297.29217 32.18047 0.00746 0.00000 0.00000 0.00000 + C 7.65305 3.47218 -0.74370 0.00873 0.01747 -0.01248 304.63153 479.32634 264.83853 -0.00129 0.00000 0.00000 0.00000 + C 3.03752 2.69148 10.74987 -0.04071 -0.01965 -0.01010 -89.50873 589.88141 250.07893 0.02197 0.00000 0.00000 0.00000 + C 5.80352 2.61449 10.44698 0.02911 0.01620 0.01440 -504.24671 -430.28205 -367.24113 0.00359 0.00000 0.00000 0.00000 + C 3.69501 3.91263 10.82628 0.02648 0.00593 -0.05039 -637.35050 163.71877 -294.06106 -0.00669 0.00000 0.00000 0.00000 + C 5.10101 3.84549 10.51230 0.00660 0.01898 0.03181 478.49765 266.68548 284.71039 -0.00367 0.00000 0.00000 0.00000 + C 1.25934 -0.20882 -0.55909 0.02185 0.02821 -0.00339 -200.26245 -94.67770 145.56259 0.01193 0.00000 0.00000 0.00000 + C 4.07106 -0.17929 -0.53084 0.04164 -0.01974 0.02579 439.77714 334.57418 185.78621 0.00577 0.00000 0.00000 0.00000 + C 1.95379 1.05281 -0.43231 0.02747 -0.01242 -0.01278 -361.37139 349.76960 -120.36800 -0.00770 0.00000 0.00000 0.00000 + C 3.40188 1.03736 -0.36779 -0.02021 0.00511 -0.02007 -212.34497 592.73518 -170.13842 -0.00972 0.00000 0.00000 0.00000 + C 7.25748 0.22558 10.52723 -0.02400 -0.02083 0.01559 -139.77756 176.21676 -714.24223 0.01320 0.00000 0.00000 0.00000 + C 1.56329 0.18920 10.71264 0.00759 -0.03285 -0.01723 636.29871 249.63857 1170.68247 0.01045 0.00000 0.00000 0.00000 + C -0.56661 1.42984 10.63403 0.02901 0.01561 -0.01938 -446.18679 -482.73752 -632.78122 -0.00479 0.00000 0.00000 0.00000 + C 0.88964 1.39733 10.62350 -0.02339 0.01797 0.00726 599.14972 126.58799 93.43359 0.00803 0.00000 0.00000 0.00000 + C 1.30728 2.27965 -0.61601 -0.05618 -0.01017 -0.00948 -305.99728 -604.95055 131.90336 0.00097 0.00000 0.00000 0.00000 + C 4.14015 2.25980 -0.44242 -0.03120 0.00054 0.01080 -706.01627 373.67808 570.92465 0.01902 0.00000 0.00000 0.00000 + C 1.97437 3.50889 -0.56580 0.04037 -0.02101 0.02445 710.32646 360.18857 409.90211 -0.00174 0.00000 0.00000 0.00000 + C 3.44329 3.46574 -0.40281 -0.05368 0.03809 -0.02253 -520.05748 181.62579 635.92026 -0.00968 0.00000 0.00000 0.00000 + C 7.26378 2.65778 10.55032 -0.03372 0.00390 -0.00576 542.93644 23.83822 -722.16177 -0.00789 0.00000 0.00000 0.00000 + C 1.62389 2.60939 10.60834 -0.03805 0.03840 0.01751 836.08067 567.19133 276.62760 -0.01216 0.00000 0.00000 0.00000 + C -0.59024 3.91674 10.58910 0.03416 -0.03550 -0.00923 113.14296 -466.06456 777.73807 0.00675 0.00000 0.00000 0.00000 + C 0.84379 3.84732 10.60791 0.02176 0.01347 0.01320 1180.05451 359.58100 125.91729 -0.01891 0.00000 0.00000 0.00000 +32 +time= 987.000 (fs) Energy= -186.52208 (Hartree) Temperature= 373.865 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.51272 -0.16071 -0.62530 -0.00069 -0.02661 -0.01141 -704.02607 672.75506 -360.37533 0.00023 0.00000 0.00000 0.00000 + C -0.11943 -0.21673 -0.72447 -0.04762 0.01301 -0.01249 -684.82283 -646.42948 -419.27866 -0.00437 0.00000 0.00000 0.00000 + C 6.21953 1.02667 -0.80805 0.00079 0.04201 0.02647 -192.67383 -289.62867 -456.77986 -0.01527 0.00000 0.00000 0.00000 + C 7.64938 1.03659 -0.89996 0.00527 -0.03227 0.02041 -764.98643 -575.19346 -616.30249 -0.00170 0.00000 0.00000 0.00000 + C 2.99622 0.21135 10.68515 -0.01414 0.00885 0.01999 444.43427 -809.87385 1014.80189 0.00082 0.00000 0.00000 0.00000 + C 5.83039 0.15575 10.56751 -0.00630 0.02039 -0.02215 -172.03988 476.80528 -70.71794 -0.00746 0.00000 0.00000 0.00000 + C 3.68454 1.45400 10.64820 0.03149 -0.01782 -0.00255 -236.72435 -633.58958 -271.24849 -0.00555 0.00000 0.00000 0.00000 + C 5.11395 1.40392 10.50658 -0.01223 -0.01900 0.01616 437.02637 -85.06083 -160.61919 0.00678 0.00000 0.00000 0.00000 + C 5.51585 2.33191 -0.55891 0.02289 -0.08617 -0.02791 463.11670 302.11803 -79.39207 0.00911 0.00000 0.00000 0.00000 + C -0.17219 2.24195 -0.86263 0.03588 0.02219 0.02754 134.71112 -581.34018 -797.70653 -0.00123 0.00000 0.00000 0.00000 + C 6.22666 3.48488 -0.67753 0.01054 0.05745 0.00270 -332.24004 -1144.54675 48.26772 0.00681 0.00000 0.00000 0.00000 + C 7.65646 3.47770 -0.74157 0.00212 0.00216 -0.01479 340.68437 551.57210 213.19121 -0.00053 0.00000 0.00000 0.00000 + C 3.03494 2.69656 10.75195 -0.03298 -0.03041 -0.01119 -257.85831 508.66380 208.26792 0.02185 0.00000 0.00000 0.00000 + C 5.79968 2.61086 10.44390 0.03596 0.02456 0.01448 -383.91834 -363.27605 -307.77067 0.00235 0.00000 0.00000 0.00000 + C 3.68973 3.91451 10.82125 0.03876 0.00068 -0.04722 -527.90283 188.23881 -502.46897 -0.00322 0.00000 0.00000 0.00000 + C 5.10606 3.84894 10.51646 -0.00064 0.01517 0.03031 505.74825 345.18212 416.15942 -0.00801 0.00000 0.00000 0.00000 + C 1.25824 -0.20860 -0.55778 0.02054 0.02643 -0.00432 -109.92689 21.95507 131.50084 0.00825 0.00000 0.00000 0.00000 + C 4.07718 -0.17676 -0.52792 0.03003 -0.01601 0.02579 611.90225 252.97892 292.33381 0.00409 0.00000 0.00000 0.00000 + C 1.95131 1.05579 -0.43404 0.02718 -0.01817 -0.01210 -247.80726 298.42803 -173.29267 -0.00334 0.00000 0.00000 0.00000 + C 3.39892 1.04350 -0.37032 -0.01746 -0.00000 -0.01884 -295.92820 613.86532 -253.17383 -0.00987 0.00000 0.00000 0.00000 + C 7.25509 0.22648 10.52073 -0.02040 -0.02818 0.01748 -239.02210 90.08769 -649.85958 0.01308 0.00000 0.00000 0.00000 + C 1.56997 0.19033 10.72363 0.00412 -0.03025 -0.01867 667.67215 113.84391 1099.39181 0.01189 0.00000 0.00000 0.00000 + C -0.56987 1.42566 10.62690 0.03685 0.01982 -0.01872 -326.25805 -418.20090 -712.98281 -0.00367 0.00000 0.00000 0.00000 + C 0.89467 1.39934 10.62473 -0.02519 0.01761 0.00766 502.40827 200.88209 123.39977 0.00162 0.00000 0.00000 0.00000 + C 1.30190 2.27318 -0.61508 -0.05031 0.00123 -0.01028 -538.30489 -646.97237 92.62273 0.00064 0.00000 0.00000 0.00000 + C 4.13180 2.26356 -0.43627 -0.01989 0.00107 0.00858 -835.04905 375.91472 615.52537 0.01616 0.00000 0.00000 0.00000 + C 1.98314 3.51163 -0.56069 0.02449 -0.02524 0.02291 877.23049 273.31484 510.94314 -0.00264 0.00000 0.00000 0.00000 + C 3.43587 3.46913 -0.39739 -0.04385 0.03890 -0.02222 -742.01319 339.13142 542.71740 -0.00634 0.00000 0.00000 0.00000 + C 7.26781 2.65818 10.54286 -0.03809 0.00004 -0.00416 403.50803 39.97911 -746.06190 -0.00602 0.00000 0.00000 0.00000 + C 1.63068 2.61665 10.61183 -0.04426 0.03231 0.01670 678.72733 725.95922 348.97523 -0.00801 0.00000 0.00000 0.00000 + C -0.58770 3.91062 10.59649 0.03639 -0.02602 -0.01254 254.34992 -612.83957 739.51614 0.00213 0.00000 0.00000 0.00000 + C 0.85649 3.85147 10.60972 0.01086 0.01213 0.01490 1269.98303 415.27616 180.41660 -0.01857 0.00000 0.00000 0.00000 +32 +time= 988.000 (fs) Energy= -186.52435 (Hartree) Temperature= 388.329 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.50565 -0.15508 -0.62938 0.00668 -0.03656 -0.00995 -706.87491 562.75707 -407.59929 0.00060 0.00000 0.00000 0.00000 + C -0.12825 -0.22266 -0.72918 -0.03496 0.02023 -0.01059 -881.72653 -592.60187 -470.96886 -0.00166 0.00000 0.00000 0.00000 + C 6.21764 1.02551 -0.81153 -0.00044 0.04324 0.02595 -189.43331 -115.90407 -347.40865 -0.01252 0.00000 0.00000 0.00000 + C 7.64195 1.02951 -0.90528 0.01119 -0.02610 0.02014 -743.20379 -708.61679 -531.99549 -0.00222 0.00000 0.00000 0.00000 + C 3.00008 0.20362 10.69613 -0.01670 0.01945 0.01680 385.97303 -773.26241 1097.38720 0.00665 0.00000 0.00000 0.00000 + C 5.82841 0.16136 10.56589 -0.00187 0.01394 -0.02175 -198.10183 561.13189 -162.37985 -0.00353 0.00000 0.00000 0.00000 + C 3.68348 1.44693 10.64538 0.03271 -0.00938 -0.00020 -106.54595 -707.25991 -281.85504 -0.01237 0.00000 0.00000 0.00000 + C 5.11781 1.40228 10.50564 -0.02097 -0.01644 0.01545 386.45256 -163.59981 -93.86745 0.00945 0.00000 0.00000 0.00000 + C 5.52143 2.33137 -0.56086 0.00599 -0.09146 -0.02528 557.72054 -54.13909 -194.86989 0.00923 0.00000 0.00000 0.00000 + C -0.16936 2.23706 -0.86947 0.02895 0.02383 0.02937 283.04929 -489.58535 -683.92567 -0.00499 0.00000 0.00000 0.00000 + C 6.22377 3.47581 -0.67693 0.01709 0.07292 0.00134 -288.68467 -906.99224 59.34543 0.00570 0.00000 0.00000 0.00000 + C 7.65995 3.48330 -0.74005 -0.00520 -0.01316 -0.01677 349.41950 560.53210 151.97133 0.00085 0.00000 0.00000 0.00000 + C 3.03100 2.70039 10.75357 -0.02323 -0.03892 -0.01224 -394.21403 382.95928 161.95342 0.02043 0.00000 0.00000 0.00000 + C 5.79733 2.60824 10.44142 0.04018 0.03151 0.01459 -235.25322 -261.70454 -247.96150 0.00049 0.00000 0.00000 0.00000 + C 3.68605 3.91642 10.81427 0.04834 -0.00624 -0.04332 -367.67894 191.08342 -697.75609 0.00016 0.00000 0.00000 0.00000 + C 5.11110 3.85302 10.52187 -0.00684 0.01078 0.02790 503.10378 407.91063 541.42079 -0.01166 0.00000 0.00000 0.00000 + C 1.25799 -0.20729 -0.55664 0.01796 0.02279 -0.00542 -25.00432 131.22924 113.59066 0.00354 0.00000 0.00000 0.00000 + C 4.08454 -0.17489 -0.52393 0.01629 -0.01130 0.02535 736.06506 186.80779 398.91277 0.00237 0.00000 0.00000 0.00000 + C 1.94996 1.05802 -0.43628 0.02498 -0.02277 -0.01164 -135.46023 223.31709 -223.37610 0.00139 0.00000 0.00000 0.00000 + C 3.39524 1.04964 -0.37363 -0.01324 -0.00515 -0.01732 -368.15134 613.87474 -331.13390 -0.00964 0.00000 0.00000 0.00000 + C 7.25186 0.22622 10.51496 -0.01462 -0.03363 0.01919 -323.37670 -26.42267 -577.65055 0.01196 0.00000 0.00000 0.00000 + C 1.57681 0.19022 10.73386 0.00003 -0.02498 -0.01975 684.69992 -11.21785 1022.12019 0.01263 0.00000 0.00000 0.00000 + C -0.57161 1.42230 10.61899 0.04158 0.02213 -0.01787 -173.91536 -336.23156 -790.44583 -0.00252 0.00000 0.00000 0.00000 + C 0.89865 1.40208 10.62628 -0.02560 0.01598 0.00792 398.23220 273.70558 154.99627 -0.00495 0.00000 0.00000 0.00000 + C 1.29444 2.26676 -0.61458 -0.04190 0.01135 -0.01040 -746.33135 -641.88795 50.05141 0.00025 0.00000 0.00000 0.00000 + C 4.12263 2.26737 -0.42976 -0.00851 0.00173 0.00592 -917.28331 380.36796 650.91014 0.01248 0.00000 0.00000 0.00000 + C 1.99292 3.51332 -0.55464 0.00532 -0.02678 0.02058 978.47301 168.97780 605.60901 -0.00292 0.00000 0.00000 0.00000 + C 3.42664 3.47413 -0.39288 -0.03032 0.03716 -0.02125 -923.33546 499.98628 450.78396 -0.00246 0.00000 0.00000 0.00000 + C 7.27027 2.65858 10.53523 -0.03972 -0.00389 -0.00248 246.02301 40.17406 -763.34942 -0.00361 0.00000 0.00000 0.00000 + C 1.63564 2.62525 10.61601 -0.04896 0.02466 0.01577 495.70868 859.54883 417.94314 -0.00322 0.00000 0.00000 0.00000 + C -0.58365 3.90341 10.60337 0.03634 -0.01549 -0.01566 404.78417 -720.40275 687.58192 -0.00267 0.00000 0.00000 0.00000 + C 0.86964 3.85612 10.61214 -0.00042 0.01047 0.01625 1314.87051 465.46510 241.96594 -0.01723 0.00000 0.00000 0.00000 +32 +time= 989.000 (fs) Energy= -186.52668 (Hartree) Temperature= 403.596 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.49886 -0.15097 -0.63386 0.01477 -0.04349 -0.00839 -679.25809 411.62498 -448.82894 0.00125 0.00000 0.00000 0.00000 + C -0.13851 -0.22775 -0.73433 -0.01993 0.02729 -0.00845 -1026.28445 -508.95703 -514.84356 0.00126 0.00000 0.00000 0.00000 + C 6.21573 1.02614 -0.81393 -0.00157 0.04131 0.02503 -191.26389 62.87595 -240.18951 -0.00930 0.00000 0.00000 0.00000 + C 7.63498 1.02134 -0.90976 0.01671 -0.01780 0.01971 -696.96765 -816.51680 -448.79535 -0.00313 0.00000 0.00000 0.00000 + C 3.00325 0.19669 10.70780 -0.01781 0.02854 0.01335 316.91272 -692.83849 1166.74847 0.01209 0.00000 0.00000 0.00000 + C 5.82635 0.16755 10.56336 0.00250 0.00660 -0.02077 -205.85611 618.76523 -252.40866 0.00089 0.00000 0.00000 0.00000 + C 3.68376 1.43947 10.64255 0.03173 -0.00120 0.00233 28.67224 -746.04995 -282.78347 -0.01814 0.00000 0.00000 0.00000 + C 5.12081 1.39996 10.50534 -0.02735 -0.01136 0.01429 299.72590 -231.56361 -30.05638 0.01172 0.00000 0.00000 0.00000 + C 5.52725 2.32705 -0.56385 -0.00898 -0.09000 -0.02227 582.46807 -432.28821 -299.48205 0.00873 0.00000 0.00000 0.00000 + C -0.16534 2.23315 -0.87509 0.02033 0.02357 0.03061 402.71998 -391.06271 -562.59603 -0.00884 0.00000 0.00000 0.00000 + C 6.22159 3.46976 -0.67629 0.02155 0.08161 0.00005 -218.03951 -605.48071 64.79642 0.00381 0.00000 0.00000 0.00000 + C 7.66323 3.48836 -0.73922 -0.01278 -0.02744 -0.01832 327.89661 506.13024 82.56145 0.00285 0.00000 0.00000 0.00000 + C 3.02609 2.70261 10.75468 -0.01214 -0.04452 -0.01315 -490.27425 222.06399 111.28150 0.01786 0.00000 0.00000 0.00000 + C 5.79664 2.60692 10.43955 0.04163 0.03634 0.01482 -69.12820 -131.40956 -187.71072 -0.00191 0.00000 0.00000 0.00000 + C 3.68438 3.91807 10.80551 0.05447 -0.01417 -0.03879 -167.81981 165.30273 -876.92900 0.00317 0.00000 0.00000 0.00000 + C 5.11584 3.85755 10.52844 -0.01164 0.00613 0.02471 474.78752 452.50668 656.69794 -0.01434 0.00000 0.00000 0.00000 + C 1.25849 -0.20504 -0.55573 0.01446 0.01772 -0.00661 49.24537 225.48172 91.10720 -0.00177 0.00000 0.00000 0.00000 + C 4.09257 -0.17349 -0.51890 0.00119 -0.00620 0.02438 803.41678 140.11359 503.63204 0.00080 0.00000 0.00000 0.00000 + C 1.94963 1.05932 -0.43899 0.02097 -0.02572 -0.01140 -32.21680 129.18255 -271.57385 0.00606 0.00000 0.00000 0.00000 + C 3.39101 1.05557 -0.37766 -0.00795 -0.00989 -0.01550 -422.89841 592.58037 -402.82687 -0.00897 0.00000 0.00000 0.00000 + C 7.24802 0.22456 10.50997 -0.00692 -0.03652 0.02060 -383.85975 -165.43928 -498.39421 0.00996 0.00000 0.00000 0.00000 + C 1.58366 0.18908 10.74326 -0.00434 -0.01746 -0.02044 684.81586 -114.49931 940.38814 0.01272 0.00000 0.00000 0.00000 + C -0.57163 1.41985 10.61035 0.04307 0.02224 -0.01687 -1.99980 -244.73584 -864.41588 -0.00144 0.00000 0.00000 0.00000 + C 0.90157 1.40548 10.62816 -0.02488 0.01346 0.00807 292.35616 339.79758 187.67155 -0.01135 0.00000 0.00000 0.00000 + C 1.28524 2.26081 -0.61451 -0.03110 0.01942 -0.00978 -919.59244 -594.94594 6.94985 -0.00017 0.00000 0.00000 0.00000 + C 4.11311 2.27124 -0.42301 0.00201 0.00227 0.00292 -952.47393 387.52737 675.31153 0.00831 0.00000 0.00000 0.00000 + C 2.00293 3.51390 -0.54773 -0.01628 -0.02573 0.01751 1000.45558 58.26863 690.61686 -0.00261 0.00000 0.00000 0.00000 + C 3.41615 3.48066 -0.38925 -0.01358 0.03304 -0.01956 -1048.70253 653.63542 362.83144 0.00171 0.00000 0.00000 0.00000 + C 7.27109 2.65882 10.52749 -0.03857 -0.00752 -0.00075 81.76993 24.10210 -773.66464 -0.00082 0.00000 0.00000 0.00000 + C 1.63857 2.63486 10.62084 -0.05172 0.01568 0.01480 293.26242 961.51021 483.08238 0.00198 0.00000 0.00000 0.00000 + C -0.57810 3.89557 10.60960 0.03396 -0.00489 -0.01851 554.99518 -784.42547 622.77114 -0.00736 0.00000 0.00000 0.00000 + C 0.88277 3.86121 10.61523 -0.01179 0.00854 0.01714 1313.13532 508.74358 309.05122 -0.01502 0.00000 0.00000 0.00000 +32 +time= 990.000 (fs) Energy= -186.52889 (Hartree) Temperature= 418.699 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.49268 -0.14865 -0.63870 0.02326 -0.04735 -0.00675 -618.19704 231.81825 -483.59430 0.00207 0.00000 0.00000 0.00000 + C -0.14960 -0.23171 -0.73982 -0.00392 0.03346 -0.00615 -1108.69527 -396.08468 -549.89512 0.00418 0.00000 0.00000 0.00000 + C 6.21375 1.02848 -0.81530 -0.00245 0.03606 0.02369 -197.76125 233.68573 -136.80005 -0.00561 0.00000 0.00000 0.00000 + C 7.62870 1.01244 -0.91344 0.02144 -0.00792 0.01908 -627.86906 -890.10234 -367.41336 -0.00437 0.00000 0.00000 0.00000 + C 3.00568 0.19094 10.72001 -0.01711 0.03518 0.00979 243.27552 -574.81226 1221.83264 0.01672 0.00000 0.00000 0.00000 + C 5.82439 0.17401 10.55998 0.00657 -0.00126 -0.01927 -195.51148 646.09207 -338.39156 0.00553 0.00000 0.00000 0.00000 + C 3.68536 1.43196 10.63982 0.02873 0.00634 0.00500 159.85257 -751.00717 -273.24144 -0.02248 0.00000 0.00000 0.00000 + C 5.12267 1.39718 10.50563 -0.03091 -0.00400 0.01267 186.62929 -278.52196 28.92987 0.01341 0.00000 0.00000 0.00000 + C 5.53271 2.31901 -0.56777 -0.02081 -0.08071 -0.01907 545.32696 -804.38183 -391.63755 0.00756 0.00000 0.00000 0.00000 + C -0.16047 2.23021 -0.87946 0.01039 0.02176 0.03117 486.77386 -293.60459 -436.13505 -0.01240 0.00000 0.00000 0.00000 + C 6.22030 3.46708 -0.67564 0.02300 0.08242 -0.00104 -128.94222 -268.01846 64.90387 0.00097 0.00000 0.00000 0.00000 + C 7.66598 3.49229 -0.73915 -0.01991 -0.03951 -0.01935 275.06952 392.71360 6.70394 0.00529 0.00000 0.00000 0.00000 + C 3.02069 2.70299 10.75525 -0.00056 -0.04697 -0.01403 -540.47950 38.02805 56.81945 0.01436 0.00000 0.00000 0.00000 + C 5.79767 2.60711 10.43828 0.04022 0.03857 0.01510 102.99711 18.85778 -126.54979 -0.00471 0.00000 0.00000 0.00000 + C 3.68495 3.91914 10.79513 0.05664 -0.02200 -0.03374 57.37166 106.74126 -1037.40050 0.00560 0.00000 0.00000 0.00000 + C 5.12011 3.86233 10.53603 -0.01481 0.00149 0.02078 426.66762 477.89454 758.75440 -0.01590 0.00000 0.00000 0.00000 + C 1.25958 -0.20205 -0.55509 0.01036 0.01174 -0.00776 109.03624 298.76848 63.69949 -0.00713 0.00000 0.00000 0.00000 + C 4.10065 -0.17234 -0.51285 -0.01428 -0.00125 0.02284 808.31129 114.50108 604.33213 -0.00047 0.00000 0.00000 0.00000 + C 1.95018 1.05954 -0.44218 0.01542 -0.02670 -0.01142 54.46275 22.86106 -318.81481 0.01030 0.00000 0.00000 0.00000 + C 3.38646 1.06108 -0.38233 -0.00198 -0.01383 -0.01333 -455.76318 551.70657 -466.99339 -0.00781 0.00000 0.00000 0.00000 + C 7.24389 0.22140 10.50584 0.00229 -0.03658 0.02167 -412.47462 -316.42805 -413.32117 0.00725 0.00000 0.00000 0.00000 + C 1.59033 0.18721 10.75182 -0.00868 -0.00827 -0.02071 666.87720 -186.68257 855.78959 0.01230 0.00000 0.00000 0.00000 + C -0.56987 1.41832 10.60100 0.04134 0.02020 -0.01574 176.05794 -152.77978 -934.26253 -0.00052 0.00000 0.00000 0.00000 + C 0.90347 1.40943 10.63037 -0.02334 0.01035 0.00805 189.49974 395.46032 220.93817 -0.01725 0.00000 0.00000 0.00000 + C 1.27476 2.25567 -0.61485 -0.01824 0.02496 -0.00838 -1048.16758 -514.63942 -33.57350 -0.00054 0.00000 0.00000 0.00000 + C 4.10366 2.27521 -0.41613 0.01122 0.00239 -0.00037 -944.16170 396.93865 687.27913 0.00395 0.00000 0.00000 0.00000 + C 2.01226 3.51342 -0.54010 -0.03902 -0.02263 0.01387 933.14818 -48.08933 762.90093 -0.00188 0.00000 0.00000 0.00000 + C 3.40510 3.48857 -0.38643 0.00527 0.02701 -0.01724 -1104.86247 790.25570 281.84363 0.00591 0.00000 0.00000 0.00000 + C 7.27031 2.65875 10.51972 -0.03467 -0.01037 0.00100 -77.69437 -6.98489 -776.86160 0.00216 0.00000 0.00000 0.00000 + C 1.63936 2.64512 10.62628 -0.05204 0.00573 0.01380 79.43494 1026.36304 544.19194 0.00727 0.00000 0.00000 0.00000 + C -0.57114 3.88752 10.61506 0.02942 0.00510 -0.02106 695.40028 -804.60663 546.13739 -0.01172 0.00000 0.00000 0.00000 + C 0.89542 3.86665 10.61903 -0.02287 0.00644 0.01756 1264.38708 544.05777 379.82917 -0.01202 0.00000 0.00000 0.00000 +32 +time= 991.000 (fs) Energy= -186.53076 (Hartree) Temperature= 432.353 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.48746 -0.14829 -0.64382 0.03148 -0.04813 -0.00505 -522.03675 36.08276 -511.59904 0.00290 0.00000 0.00000 0.00000 + C -0.16085 -0.23428 -0.74558 0.01165 0.03769 -0.00378 -1124.90274 -257.73704 -575.41431 0.00680 0.00000 0.00000 0.00000 + C 6.21167 1.03231 -0.81569 -0.00277 0.02744 0.02191 -207.88042 382.80817 -38.92768 -0.00147 0.00000 0.00000 0.00000 + C 7.62331 1.00321 -0.91633 0.02507 0.00288 0.01832 -539.21696 -922.82973 -288.60329 -0.00577 0.00000 0.00000 0.00000 + C 3.00741 0.18665 10.73264 -0.01442 0.03855 0.00605 172.52144 -429.32519 1262.21203 0.02018 0.00000 0.00000 0.00000 + C 5.82271 0.18041 10.55580 0.01015 -0.00914 -0.01723 -168.33347 640.88128 -418.13662 0.01003 0.00000 0.00000 0.00000 + C 3.68815 1.42471 10.63730 0.02392 0.01290 0.00769 278.65993 -724.79137 -252.65731 -0.02506 0.00000 0.00000 0.00000 + C 5.12326 1.39423 10.50644 -0.03142 0.00503 0.01073 58.81480 -295.04778 81.25025 0.01441 0.00000 0.00000 0.00000 + C 5.53730 2.30762 -0.57247 -0.02930 -0.06361 -0.01565 459.29576 -1138.05843 -470.56814 0.00581 0.00000 0.00000 0.00000 + C -0.15517 2.22817 -0.88253 -0.00056 0.01884 0.03100 529.73119 -203.60582 -307.32934 -0.01528 0.00000 0.00000 0.00000 + C 6.21996 3.46781 -0.67503 0.02133 0.07554 -0.00192 -33.86194 72.77105 60.51944 -0.00270 0.00000 0.00000 0.00000 + C 7.66791 3.49458 -0.73989 -0.02590 -0.04819 -0.01986 192.73911 229.37317 -73.38419 0.00782 0.00000 0.00000 0.00000 + C 3.01526 2.70143 10.75524 0.01050 -0.04636 -0.01490 -542.80680 -156.13846 -1.27949 0.01016 0.00000 0.00000 0.00000 + C 5.80036 2.60890 10.43764 0.03611 0.03809 0.01544 269.30214 178.33762 -64.20784 -0.00774 0.00000 0.00000 0.00000 + C 3.68787 3.91930 10.78336 0.05451 -0.02853 -0.02824 291.56044 15.79569 -1176.96389 0.00732 0.00000 0.00000 0.00000 + C 5.12376 3.86717 10.54447 -0.01622 -0.00285 0.01624 365.44103 484.07948 844.58937 -0.01621 0.00000 0.00000 0.00000 + C 1.26109 -0.19858 -0.55478 0.00588 0.00532 -0.00881 151.88892 347.30744 31.53928 -0.01200 0.00000 0.00000 0.00000 + C 4.10815 -0.17125 -0.50587 -0.02876 0.00320 0.02075 749.26514 109.35600 698.66432 -0.00139 0.00000 0.00000 0.00000 + C 1.95136 1.05867 -0.44584 0.00880 -0.02563 -0.01158 118.23574 -87.49509 -366.12781 0.01383 0.00000 0.00000 0.00000 + C 3.38182 1.06603 -0.38755 0.00421 -0.01676 -0.01082 -463.93575 494.54638 -522.17071 -0.00614 0.00000 0.00000 0.00000 + C 7.23986 0.21672 10.50260 0.01237 -0.03395 0.02235 -402.99300 -467.65018 -323.82102 0.00410 0.00000 0.00000 0.00000 + C 1.59664 0.18500 10.75952 -0.01268 0.00185 -0.02058 631.00747 -220.87686 770.06582 0.01151 0.00000 0.00000 0.00000 + C -0.56640 1.41763 10.59101 0.03673 0.01635 -0.01439 347.00259 -69.23215 -999.44109 0.00021 0.00000 0.00000 0.00000 + C 0.90440 1.41381 10.63291 -0.02121 0.00701 0.00789 93.01960 438.26673 254.14365 -0.02236 0.00000 0.00000 0.00000 + C 1.26352 2.25155 -0.61553 -0.00378 0.02795 -0.00633 -1123.58190 -411.40759 -68.30711 -0.00078 0.00000 0.00000 0.00000 + C 4.09469 2.27928 -0.40928 0.01893 0.00191 -0.00381 -897.78131 406.84824 685.67423 -0.00044 0.00000 0.00000 0.00000 + C 2.01998 3.51200 -0.53190 -0.06108 -0.01808 0.00986 771.81663 -141.61720 820.15514 -0.00098 0.00000 0.00000 0.00000 + C 3.39427 3.49758 -0.38433 0.02455 0.01959 -0.01449 -1083.08936 901.94404 210.48635 0.00980 0.00000 0.00000 0.00000 + C 7.26810 2.65826 10.51200 -0.02810 -0.01221 0.00274 -221.04492 -49.82664 -772.82974 0.00510 0.00000 0.00000 0.00000 + C 1.63801 2.65563 10.63229 -0.04961 -0.00483 0.01287 -135.70756 1050.07661 601.15340 0.01227 0.00000 0.00000 0.00000 + C -0.56297 3.87969 10.61965 0.02292 0.01374 -0.02321 817.04441 -783.51523 458.97702 -0.01558 0.00000 0.00000 0.00000 + C 0.90712 3.87236 10.62355 -0.03337 0.00431 0.01750 1169.82654 570.68010 452.33831 -0.00833 0.00000 0.00000 0.00000 +32 +time= 992.000 (fs) Energy= -186.53203 (Hartree) Temperature= 442.880 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.48354 -0.14992 -0.64914 0.03842 -0.04603 -0.00324 -391.86783 -162.88258 -532.56313 0.00349 0.00000 0.00000 0.00000 + C -0.17161 -0.23530 -0.75149 0.02555 0.03896 -0.00145 -1076.72645 -101.91423 -591.11609 0.00886 0.00000 0.00000 0.00000 + C 6.20948 1.03727 -0.81517 -0.00218 0.01562 0.01957 -219.30896 496.26816 51.56652 0.00305 0.00000 0.00000 0.00000 + C 7.61895 0.99410 -0.91845 0.02736 0.01408 0.01742 -435.53984 -910.89136 -212.95928 -0.00713 0.00000 0.00000 0.00000 + C 3.00853 0.18395 10.74551 -0.00980 0.03817 0.00216 112.88694 -269.92060 1287.14018 0.02220 0.00000 0.00000 0.00000 + C 5.82145 0.18645 10.55090 0.01298 -0.01642 -0.01479 -126.34739 603.09122 -489.48401 0.01396 0.00000 0.00000 0.00000 + C 3.69193 1.41800 10.63509 0.01754 0.01836 0.01037 377.57674 -671.43695 -220.95731 -0.02570 0.00000 0.00000 0.00000 + C 5.12255 1.39149 10.50769 -0.02879 0.01471 0.00849 -71.08151 -274.24615 125.51351 0.01466 0.00000 0.00000 0.00000 + C 5.54068 2.29361 -0.57783 -0.03508 -0.03997 -0.01196 338.17836 -1401.05725 -535.36609 0.00373 0.00000 0.00000 0.00000 + C -0.14990 2.22692 -0.88432 -0.01200 0.01520 0.03016 527.41761 -125.70242 -179.23770 -0.01717 0.00000 0.00000 0.00000 + C 6.22051 3.47166 -0.67451 0.01718 0.06223 -0.00271 54.31478 385.10906 52.49791 -0.00676 0.00000 0.00000 0.00000 + C 7.66877 3.49489 -0.74144 -0.02999 -0.05247 -0.01985 85.67957 30.14208 -155.56556 0.01004 0.00000 0.00000 0.00000 + C 3.01027 2.69795 10.75461 0.02009 -0.04313 -0.01576 -499.37469 -347.79281 -62.95719 0.00556 0.00000 0.00000 0.00000 + C 5.80455 2.61225 10.43763 0.02967 0.03513 0.01580 418.60992 335.81955 -0.45796 -0.01075 0.00000 0.00000 0.00000 + C 3.69304 3.91828 10.77042 0.04811 -0.03285 -0.02224 516.94669 -102.16868 -1293.80885 0.00828 0.00000 0.00000 0.00000 + C 5.12675 3.87189 10.55359 -0.01571 -0.00670 0.01124 298.38630 472.31127 911.65448 -0.01527 0.00000 0.00000 0.00000 + C 1.26286 -0.19488 -0.55483 0.00110 -0.00110 -0.00969 176.19114 369.29972 -4.96010 -0.01589 0.00000 0.00000 0.00000 + C 4.11445 -0.17002 -0.49802 -0.04091 0.00691 0.01812 630.35479 122.61111 784.38116 -0.00197 0.00000 0.00000 0.00000 + C 1.95291 1.05673 -0.44998 0.00173 -0.02270 -0.01183 154.64135 -193.46540 -414.07584 0.01648 0.00000 0.00000 0.00000 + C 3.37735 1.07028 -0.39322 0.01012 -0.01853 -0.00805 -446.52896 425.26632 -566.98206 -0.00406 0.00000 0.00000 0.00000 + C 7.23634 0.21064 10.50029 0.02255 -0.02910 0.02244 -351.83322 -608.01040 -231.52153 0.00079 0.00000 0.00000 0.00000 + C 1.60242 0.18287 10.76637 -0.01609 0.01214 -0.02006 578.57160 -213.23487 684.87173 0.01047 0.00000 0.00000 0.00000 + C -0.56141 1.41761 10.58042 0.02971 0.01121 -0.01284 498.89003 -1.61193 -1059.04502 0.00076 0.00000 0.00000 0.00000 + C 0.90445 1.41849 10.63578 -0.01869 0.00378 0.00757 5.31090 467.23956 286.67452 -0.02639 0.00000 0.00000 0.00000 + C 1.25213 2.24859 -0.61648 0.01160 0.02861 -0.00378 -1139.21210 -295.82056 -94.57195 -0.00082 0.00000 0.00000 0.00000 + C 4.08649 2.28343 -0.40258 0.02520 0.00071 -0.00736 -819.51561 414.76602 669.82290 -0.00467 0.00000 0.00000 0.00000 + C 2.02517 3.50984 -0.52329 -0.08008 -0.01284 0.00586 519.29163 -216.33908 860.82136 -0.00024 0.00000 0.00000 0.00000 + C 3.38446 3.50741 -0.38282 0.04193 0.01137 -0.01151 -981.58965 982.95335 150.47051 0.01307 0.00000 0.00000 0.00000 + C 7.26473 2.65725 10.50438 -0.01917 -0.01288 0.00450 -337.23089 -100.30303 -761.60550 0.00776 0.00000 0.00000 0.00000 + C 1.63460 2.66593 10.63883 -0.04421 -0.01548 0.01197 -340.79790 1030.10775 654.27949 0.01655 0.00000 0.00000 0.00000 + C -0.55386 3.87242 10.62328 0.01475 0.02073 -0.02497 911.82855 -726.68335 362.93911 -0.01878 0.00000 0.00000 0.00000 + C 0.91744 3.87824 10.62880 -0.04274 0.00227 0.01697 1031.87810 588.49649 524.60178 -0.00412 0.00000 0.00000 0.00000 +32 +time= 993.000 (fs) Energy= -186.53256 (Hartree) Temperature= 448.878 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.48121 -0.15345 -0.65460 0.04292 -0.04136 -0.00122 -233.05452 -353.21206 -546.03616 0.00362 0.00000 0.00000 0.00000 + C -0.18133 -0.23471 -0.75746 0.03678 0.03656 0.00080 -971.12210 59.16634 -597.19869 0.01015 0.00000 0.00000 0.00000 + C 6.20719 1.04288 -0.81385 -0.00034 0.00114 0.01672 -228.32944 560.87020 132.42815 0.00773 0.00000 0.00000 0.00000 + C 7.61573 0.98558 -0.91986 0.02815 0.02507 0.01643 -322.44583 -852.66525 -140.99219 -0.00823 0.00000 0.00000 0.00000 + C 3.00926 0.18283 10.75847 -0.00370 0.03417 -0.00193 72.34961 -112.08312 1296.00231 0.02267 0.00000 0.00000 0.00000 + C 5.82072 0.19180 10.54540 0.01498 -0.02244 -0.01199 -72.71679 535.20649 -550.68747 0.01693 0.00000 0.00000 0.00000 + C 3.69643 1.41204 10.63330 0.01002 0.02263 0.01295 450.06870 -595.52511 -178.14719 -0.02433 0.00000 0.00000 0.00000 + C 5.12065 1.38935 10.50930 -0.02317 0.02387 0.00607 -190.14533 -213.41235 160.52754 0.01413 0.00000 0.00000 0.00000 + C 5.54261 2.27795 -0.58367 -0.03918 -0.01215 -0.00788 193.11753 -1566.30577 -584.90497 0.00163 0.00000 0.00000 0.00000 + C -0.14512 2.22629 -0.88487 -0.02337 0.01121 0.02868 477.77315 -62.84931 -54.60515 -0.01791 0.00000 0.00000 0.00000 + C 6.22176 3.47808 -0.67410 0.01162 0.04447 -0.00351 125.34987 642.39901 41.22432 -0.01064 0.00000 0.00000 0.00000 + C 7.66838 3.49302 -0.74382 -0.03172 -0.05179 -0.01937 -38.33847 -186.81219 -237.72537 0.01158 0.00000 0.00000 0.00000 + C 3.00610 2.69269 10.75332 0.02743 -0.03772 -0.01658 -416.32188 -526.12720 -128.19706 0.00082 0.00000 0.00000 0.00000 + C 5.80996 2.61707 10.43828 0.02139 0.03010 0.01608 541.27050 481.07382 64.77762 -0.01351 0.00000 0.00000 0.00000 + C 3.70019 3.91590 10.75657 0.03777 -0.03438 -0.01581 715.85504 -237.97511 -1385.81570 0.00853 0.00000 0.00000 0.00000 + C 5.12908 3.87634 10.56317 -0.01329 -0.00991 0.00587 233.40888 444.62053 958.05624 -0.01309 0.00000 0.00000 0.00000 + C 1.26466 -0.19124 -0.55528 -0.00389 -0.00715 -0.01040 180.71152 364.74435 -45.09425 -0.01838 0.00000 0.00000 0.00000 + C 4.11906 -0.16851 -0.48943 -0.04943 0.00975 0.01490 461.18465 151.19761 859.21849 -0.00224 0.00000 0.00000 0.00000 + C 1.95453 1.05386 -0.45461 -0.00506 -0.01817 -0.01203 161.77213 -287.32846 -463.06154 0.01821 0.00000 0.00000 0.00000 + C 3.37330 1.07377 -0.39922 0.01527 -0.01917 -0.00510 -404.70071 348.64530 -600.35414 -0.00171 0.00000 0.00000 0.00000 + C 7.23376 0.20336 10.49890 0.03198 -0.02258 0.02195 -258.63421 -728.34108 -138.80988 -0.00239 0.00000 0.00000 0.00000 + C 1.60754 0.18124 10.77238 -0.01870 0.02184 -0.01918 512.01699 -163.04389 601.84544 0.00924 0.00000 0.00000 0.00000 + C -0.55519 1.41806 10.56930 0.02084 0.00543 -0.01097 621.70885 44.73354 -1112.18526 0.00114 0.00000 0.00000 0.00000 + C 0.90373 1.42331 10.63896 -0.01591 0.00080 0.00712 -71.99980 482.86210 317.91346 -0.02908 0.00000 0.00000 0.00000 + C 1.24122 2.24682 -0.61758 0.02681 0.02741 -0.00095 -1091.26087 -177.52379 -110.27150 -0.00062 0.00000 0.00000 0.00000 + C 4.07934 2.28760 -0.39619 0.03007 -0.00104 -0.01091 -715.32074 417.71363 639.30776 -0.00858 0.00000 0.00000 0.00000 + C 2.02705 3.50714 -0.51444 -0.09360 -0.00746 0.00216 188.19159 -269.43063 884.98962 -0.00002 0.00000 0.00000 0.00000 + C 3.37638 3.51771 -0.38180 0.05490 0.00273 -0.00861 -808.23020 1029.95081 102.82131 0.01542 0.00000 0.00000 0.00000 + C 7.26056 2.65572 10.49695 -0.00829 -0.01244 0.00617 -416.49334 -153.56056 -743.08730 0.00993 0.00000 0.00000 0.00000 + C 1.62936 2.67559 10.64587 -0.03601 -0.02563 0.01118 -523.60357 966.09469 703.71181 0.01977 0.00000 0.00000 0.00000 + C -0.54413 3.86601 10.62587 0.00534 0.02588 -0.02623 972.80078 -640.96339 259.63803 -0.02115 0.00000 0.00000 0.00000 + C 0.92599 3.88422 10.63474 -0.05055 0.00033 0.01605 855.13797 597.88086 594.71173 0.00040 0.00000 0.00000 0.00000 +32 +time= 994.000 (fs) Energy= -186.53239 (Hartree) Temperature= 449.935 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.48065 -0.15869 -0.66011 0.04406 -0.03438 0.00114 -55.61963 -524.21896 -551.13396 0.00318 0.00000 0.00000 0.00000 + C -0.18952 -0.23261 -0.76340 0.04496 0.03031 0.00291 -819.04737 210.30383 -593.95656 0.01054 0.00000 0.00000 0.00000 + C 6.20490 1.04854 -0.81183 0.00275 -0.01494 0.01340 -229.74663 565.57449 201.49726 0.01222 0.00000 0.00000 0.00000 + C 7.61367 0.97809 -0.92060 0.02750 0.03538 0.01539 -206.05990 -749.00385 -73.12589 -0.00885 0.00000 0.00000 0.00000 + C 3.00983 0.18312 10.77135 0.00317 0.02720 -0.00630 57.03819 29.20700 1287.96748 0.02160 0.00000 0.00000 0.00000 + C 5.82061 0.19622 10.53939 0.01611 -0.02662 -0.00887 -10.77149 442.42095 -600.33042 0.01860 0.00000 0.00000 0.00000 + C 3.70134 1.40702 10.63206 0.00184 0.02563 0.01532 491.47236 -501.97847 -124.67027 -0.02103 0.00000 0.00000 0.00000 + C 5.11779 1.38820 10.51116 -0.01482 0.03140 0.00361 -285.93350 -114.70792 185.58278 0.01287 0.00000 0.00000 0.00000 + C 5.54292 2.26179 -0.58985 -0.04242 0.01709 -0.00347 31.11345 -1616.52439 -617.53546 -0.00023 0.00000 0.00000 0.00000 + C -0.14131 2.22612 -0.88423 -0.03378 0.00714 0.02674 381.15375 -16.50189 63.91127 -0.01750 0.00000 0.00000 0.00000 + C 6.22349 3.48634 -0.67383 0.00569 0.02445 -0.00447 173.38950 826.26567 26.64787 -0.01376 0.00000 0.00000 0.00000 + C 7.66669 3.48901 -0.74700 -0.03084 -0.04613 -0.01850 -169.50255 -400.94484 -317.85549 0.01226 0.00000 0.00000 0.00000 + C 3.00307 2.68587 10.75136 0.03202 -0.03065 -0.01730 -302.93364 -682.06451 -196.82300 -0.00377 0.00000 0.00000 0.00000 + C 5.81626 2.62312 10.43959 0.01190 0.02357 0.01627 629.70627 605.52826 131.19406 -0.01576 0.00000 0.00000 0.00000 + C 3.70891 3.91210 10.74205 0.02424 -0.03316 -0.00896 872.00722 -380.12462 -1451.22828 0.00813 0.00000 0.00000 0.00000 + C 5.13087 3.88037 10.57299 -0.00910 -0.01234 0.00033 178.43850 403.64582 982.28174 -0.00978 0.00000 0.00000 0.00000 + C 1.26631 -0.18788 -0.55616 -0.00904 -0.01267 -0.01093 164.63103 335.16749 -88.16772 -0.01923 0.00000 0.00000 0.00000 + C 4.12163 -0.16660 -0.48022 -0.05337 0.01162 0.01110 256.80646 191.52647 920.77639 -0.00228 0.00000 0.00000 0.00000 + C 1.95593 1.05024 -0.45974 -0.01076 -0.01246 -0.01208 140.83194 -362.45897 -512.87021 0.01909 0.00000 0.00000 0.00000 + C 3.36989 1.07646 -0.40544 0.01917 -0.01879 -0.00203 -341.58182 269.39066 -621.50209 0.00070 0.00000 0.00000 0.00000 + C 7.23249 0.19514 10.49842 0.03986 -0.01496 0.02081 -126.40684 -821.70106 -48.11482 -0.00520 0.00000 0.00000 0.00000 + C 1.61189 0.18051 10.77761 -0.02036 0.03022 -0.01798 434.70475 -72.73754 522.50290 0.00787 0.00000 0.00000 0.00000 + C -0.54812 1.41873 10.55772 0.01080 -0.00046 -0.00880 707.86091 67.20158 -1157.58946 0.00135 0.00000 0.00000 0.00000 + C 0.90235 1.42818 10.64243 -0.01286 -0.00176 0.00649 -137.79553 486.18188 347.28277 -0.03029 0.00000 0.00000 0.00000 + C 1.23142 2.24618 -0.61872 0.04058 0.02486 0.00184 -980.42023 -64.18847 -114.25700 -0.00027 0.00000 0.00000 0.00000 + C 4.07343 2.29174 -0.39024 0.03361 -0.00319 -0.01436 -590.99733 413.40593 594.14481 -0.01197 0.00000 0.00000 0.00000 + C 2.02506 3.50414 -0.50551 -0.09947 -0.00226 -0.00091 -198.82589 -300.27402 893.86209 -0.00059 0.00000 0.00000 0.00000 + C 3.37056 3.52813 -0.38112 0.06137 -0.00599 -0.00598 -581.23323 1041.24001 67.14860 0.01669 0.00000 0.00000 0.00000 + C 7.25606 2.65367 10.48977 0.00385 -0.01104 0.00774 -450.79542 -205.01389 -717.63356 0.01142 0.00000 0.00000 0.00000 + C 1.62264 2.68419 10.65337 -0.02553 -0.03463 0.01037 -672.50783 860.11646 749.85637 0.02166 0.00000 0.00000 0.00000 + C -0.53418 3.86067 10.62738 -0.00477 0.02910 -0.02697 994.87419 -533.96048 151.13724 -0.02258 0.00000 0.00000 0.00000 + C 0.93245 3.89021 10.64135 -0.05619 -0.00149 0.01479 646.15030 599.22740 661.00056 0.00493 0.00000 0.00000 0.00000 +32 +time= 995.000 (fs) Energy= -186.53169 (Hartree) Temperature= 446.834 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.48192 -0.16535 -0.66558 0.04138 -0.02540 0.00393 126.54486 -666.34926 -546.47027 0.00224 0.00000 0.00000 0.00000 + C -0.19585 -0.22925 -0.76922 0.04998 0.02082 0.00483 -633.19950 335.59899 -581.94771 0.01003 0.00000 0.00000 0.00000 + C 6.20271 1.05357 -0.80926 0.00679 -0.03117 0.00983 -218.39694 503.78058 256.84648 0.01608 0.00000 0.00000 0.00000 + C 7.61274 0.97206 -0.92069 0.02555 0.04441 0.01439 -92.39580 -602.72577 -9.55111 -0.00882 0.00000 0.00000 0.00000 + C 3.01053 0.18454 10.78396 0.00987 0.01824 -0.01089 70.10924 141.65721 1261.87262 0.01912 0.00000 0.00000 0.00000 + C 5.82117 0.19955 10.53302 0.01640 -0.02855 -0.00556 55.80969 332.34101 -637.06216 0.01878 0.00000 0.00000 0.00000 + C 3.70633 1.40306 10.63144 -0.00635 0.02733 0.01744 499.07087 -396.00516 -61.35904 -0.01602 0.00000 0.00000 0.00000 + C 5.11432 1.38836 10.51316 -0.00436 0.03648 0.00122 -347.22432 15.11497 200.45730 0.01094 0.00000 0.00000 0.00000 + C 5.54148 2.24633 -0.59617 -0.04494 0.04486 0.00100 -144.28085 -1545.87967 -631.94454 -0.00176 0.00000 0.00000 0.00000 + C -0.13889 2.22625 -0.88248 -0.04224 0.00324 0.02457 241.48081 13.00054 174.43594 -0.01613 0.00000 0.00000 0.00000 + C 6.22546 3.49562 -0.67375 0.00015 0.00394 -0.00554 196.91454 927.35910 8.14153 -0.01564 0.00000 0.00000 0.00000 + C 7.66372 3.48309 -0.75094 -0.02755 -0.03617 -0.01733 -297.05097 -591.66819 -394.40594 0.01209 0.00000 0.00000 0.00000 + C 3.00137 2.67778 10.74867 0.03365 -0.02237 -0.01777 -170.57650 -808.81018 -268.41197 -0.00796 0.00000 0.00000 0.00000 + C 5.82305 2.63015 10.44158 0.00198 0.01606 0.01630 678.89146 702.97200 198.42739 -0.01730 0.00000 0.00000 0.00000 + C 3.71864 3.90692 10.72717 0.00863 -0.02962 -0.00187 972.18806 -517.21750 -1488.31610 0.00716 0.00000 0.00000 0.00000 + C 5.13227 3.88390 10.58283 -0.00355 -0.01397 -0.00515 140.77410 352.60056 983.62305 -0.00548 0.00000 0.00000 0.00000 + C 1.26758 -0.18506 -0.55749 -0.01437 -0.01740 -0.01126 127.21962 282.78440 -133.38908 -0.01837 0.00000 0.00000 0.00000 + C 4.12199 -0.16420 -0.47056 -0.05232 0.01247 0.00673 36.11951 239.54687 966.64258 -0.00219 0.00000 0.00000 0.00000 + C 1.95690 1.04610 -0.46537 -0.01473 -0.00602 -0.01190 96.33737 -413.97670 -562.87491 0.01918 0.00000 0.00000 0.00000 + C 3.36727 1.07838 -0.41174 0.02141 -0.01747 0.00107 -262.35579 191.71231 -629.95788 0.00293 0.00000 0.00000 0.00000 + C 7.23288 0.18631 10.49879 0.04549 -0.00682 0.01904 38.37612 -883.54580 37.87228 -0.00749 0.00000 0.00000 0.00000 + C 1.61540 0.18103 10.78209 -0.02110 0.03658 -0.01655 350.48550 52.20939 448.11647 0.00638 0.00000 0.00000 0.00000 + C -0.54059 1.41939 10.54578 0.00028 -0.00594 -0.00627 752.49247 65.28794 -1194.00264 0.00138 0.00000 0.00000 0.00000 + C 0.90044 1.43296 10.64617 -0.00961 -0.00397 0.00572 -190.96767 478.88762 374.05754 -0.02993 0.00000 0.00000 0.00000 + C 1.22329 2.24656 -0.61979 0.05156 0.02138 0.00430 -812.64680 38.59019 -106.67612 0.00011 0.00000 0.00000 0.00000 + C 4.06891 2.29574 -0.38490 0.03580 -0.00538 -0.01765 -452.07524 400.21631 534.73264 -0.01458 0.00000 0.00000 0.00000 + C 2.01896 3.50105 -0.49660 -0.09671 0.00252 -0.00332 -610.10011 -309.61112 890.04151 -0.00200 0.00000 0.00000 0.00000 + C 3.36729 3.53829 -0.38070 0.06025 -0.01465 -0.00370 -327.51344 1016.46711 42.36938 0.01682 0.00000 0.00000 0.00000 + C 7.25171 2.65116 10.48292 0.01644 -0.00895 0.00913 -434.89604 -250.66920 -685.68291 0.01208 0.00000 0.00000 0.00000 + C 1.61486 2.69136 10.66130 -0.01356 -0.04180 0.00956 -778.10224 716.91383 792.70648 0.02213 0.00000 0.00000 0.00000 + C -0.52443 3.85653 10.62778 -0.01496 0.03054 -0.02718 975.14236 -413.64203 39.59248 -0.02294 0.00000 0.00000 0.00000 + C 0.93659 3.89614 10.64857 -0.05919 -0.00326 0.01330 413.82563 593.05967 722.11673 0.00916 0.00000 0.00000 0.00000 +32 +time= 996.000 (fs) Energy= -186.53079 (Hartree) Temperature= 441.302 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.48490 -0.17307 -0.67088 0.03502 -0.01483 0.00715 297.63239 -771.37222 -530.25633 0.00101 0.00000 0.00000 0.00000 + C -0.20011 -0.22504 -0.77484 0.05199 0.00927 0.00647 -426.58461 421.68286 -562.02980 0.00867 0.00000 0.00000 0.00000 + C 6.20081 1.05732 -0.80629 0.01104 -0.04549 0.00636 -190.33949 374.90676 297.43622 0.01892 0.00000 0.00000 0.00000 + C 7.61288 0.96787 -0.92019 0.02255 0.05156 0.01352 13.23385 -419.10474 49.89114 -0.00808 0.00000 0.00000 0.00000 + C 3.01164 0.18671 10.79613 0.01552 0.00834 -0.01559 110.92684 217.08606 1216.79732 0.01544 0.00000 0.00000 0.00000 + C 5.82241 0.20169 10.52642 0.01608 -0.02813 -0.00211 123.59188 214.30544 -660.11138 0.01744 0.00000 0.00000 0.00000 + C 3.71106 1.40023 10.63155 -0.01384 0.02770 0.01911 472.79519 -283.00071 10.67395 -0.00967 0.00000 0.00000 0.00000 + C 5.11067 1.39002 10.51521 0.00742 0.03867 -0.00106 -365.25755 165.96035 205.44293 0.00848 0.00000 0.00000 0.00000 + C 5.53818 2.23272 -0.60245 -0.04627 0.06851 0.00524 -330.10567 -1360.38693 -627.86437 -0.00301 0.00000 0.00000 0.00000 + C -0.13823 2.22652 -0.87972 -0.04777 -0.00031 0.02235 66.84488 26.38475 275.96822 -0.01408 0.00000 0.00000 0.00000 + C 6.22744 3.50505 -0.67390 -0.00464 -0.01573 -0.00671 197.54273 943.66689 -14.83109 -0.01597 0.00000 0.00000 0.00000 + C 7.65961 3.47568 -0.75560 -0.02222 -0.02313 -0.01588 -410.95365 -741.19524 -466.12399 0.01122 0.00000 0.00000 0.00000 + C 3.00105 2.66877 10.74525 0.03252 -0.01327 -0.01787 -31.44844 -901.28587 -341.92967 -0.01151 0.00000 0.00000 0.00000 + C 5.82992 2.63784 10.44424 -0.00747 0.00808 0.01616 687.05184 769.37192 265.76898 -0.01796 0.00000 0.00000 0.00000 + C 3.72871 3.90053 10.71221 -0.00769 -0.02438 0.00524 1007.87571 -639.68179 -1496.08964 0.00571 0.00000 0.00000 0.00000 + C 5.13353 3.88685 10.59245 0.00283 -0.01476 -0.01039 126.08111 294.85788 962.25645 -0.00043 0.00000 0.00000 0.00000 + C 1.26826 -0.18295 -0.55929 -0.01968 -0.02114 -0.01143 67.79646 210.84739 -180.01699 -0.01598 0.00000 0.00000 0.00000 + C 4.12019 -0.16129 -0.46061 -0.04657 0.01221 0.00186 -180.22979 291.09491 994.42693 -0.00205 0.00000 0.00000 0.00000 + C 1.95725 1.04171 -0.47149 -0.01663 0.00069 -0.01145 35.41220 -438.86710 -612.13196 0.01855 0.00000 0.00000 0.00000 + C 3.36553 1.07957 -0.41799 0.02174 -0.01538 0.00404 -173.84074 119.47460 -625.59624 0.00482 0.00000 0.00000 0.00000 + C 7.23514 0.17719 10.49996 0.04831 0.00155 0.01666 226.43004 -911.72885 116.55704 -0.00915 0.00000 0.00000 0.00000 + C 1.61803 0.18307 10.78589 -0.02091 0.04043 -0.01501 263.25546 203.47093 379.64247 0.00480 0.00000 0.00000 0.00000 + C -0.53305 1.41979 10.53358 -0.01006 -0.01068 -0.00348 753.65293 40.71994 -1219.99838 0.00122 0.00000 0.00000 0.00000 + C 0.89814 1.43759 10.65015 -0.00620 -0.00582 0.00483 -230.72683 462.46348 397.65473 -0.02799 0.00000 0.00000 0.00000 + C 1.21729 2.24783 -0.62068 0.05842 0.01729 0.00615 -599.49690 126.97801 -88.93921 0.00036 0.00000 0.00000 0.00000 + C 4.06587 2.29952 -0.38028 0.03667 -0.00734 -0.02069 -304.06556 377.98984 461.70070 -0.01625 0.00000 0.00000 0.00000 + C 2.00886 3.49805 -0.48784 -0.08568 0.00678 -0.00511 -1009.94792 -299.17118 876.26564 -0.00402 0.00000 0.00000 0.00000 + C 3.36650 3.54785 -0.38043 0.05206 -0.02307 -0.00178 -78.39930 955.89498 27.01055 0.01589 0.00000 0.00000 0.00000 + C 7.24804 2.64828 10.47644 0.02841 -0.00643 0.01025 -366.91697 -287.66568 -647.98161 0.01183 0.00000 0.00000 0.00000 + C 1.60651 2.69680 10.66962 -0.00113 -0.04650 0.00865 -834.18870 544.08279 832.18744 0.02121 0.00000 0.00000 0.00000 + C -0.51530 3.85366 10.62705 -0.02462 0.03031 -0.02682 913.27720 -287.35646 -72.83060 -0.02214 0.00000 0.00000 0.00000 + C 0.93828 3.90194 10.65634 -0.05905 -0.00502 0.01170 169.10142 579.57699 777.05055 0.01275 0.00000 0.00000 0.00000 +32 +time= 997.000 (fs) Energy= -186.53005 (Hartree) Temperature= 435.587 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.48932 -0.18139 -0.67589 0.02574 -0.00309 0.01061 442.39721 -832.67399 -500.75949 -0.00018 0.00000 0.00000 0.00000 + C -0.20223 -0.22044 -0.78019 0.05132 -0.00285 0.00775 -211.63996 460.00507 -535.31762 0.00658 0.00000 0.00000 0.00000 + C 6.19936 1.05919 -0.80305 0.01446 -0.05583 0.00331 -144.72669 186.82287 323.67913 0.02035 0.00000 0.00000 0.00000 + C 7.61394 0.96581 -0.91914 0.01884 0.05615 0.01280 106.45212 -205.92554 105.73500 -0.00668 0.00000 0.00000 0.00000 + C 3.01339 0.18922 10.80766 0.01929 -0.00144 -0.02022 175.08645 251.57163 1152.29610 0.01089 0.00000 0.00000 0.00000 + C 5.82431 0.20267 10.51973 0.01540 -0.02549 0.00137 190.04837 98.00067 -668.88493 0.01469 0.00000 0.00000 0.00000 + C 3.71521 1.39855 10.63245 -0.01980 0.02667 0.02025 415.55398 -168.45896 89.65846 -0.00244 0.00000 0.00000 0.00000 + C 5.10732 1.39327 10.51723 0.01948 0.03794 -0.00313 -334.59073 325.82453 201.01295 0.00561 0.00000 0.00000 0.00000 + C 5.53297 2.22195 -0.60851 -0.04548 0.08579 0.00881 -521.43530 -1077.12249 -606.26507 -0.00419 0.00000 0.00000 0.00000 + C -0.13953 2.22677 -0.87604 -0.04953 -0.00334 0.02030 -130.67301 25.10368 368.31791 -0.01166 0.00000 0.00000 0.00000 + C 6.22922 3.51384 -0.67432 -0.00862 -0.03373 -0.00789 178.35459 878.61540 -42.62194 -0.01466 0.00000 0.00000 0.00000 + C 7.65458 3.46731 -0.76092 -0.01553 -0.00844 -0.01422 -502.83633 -836.82303 -531.82127 0.00989 0.00000 0.00000 0.00000 + C 3.00208 2.65921 10.74109 0.02892 -0.00380 -0.01751 102.97945 -956.13473 -415.87027 -0.01423 0.00000 0.00000 0.00000 + C 5.83648 2.64587 10.44756 -0.01561 -0.00002 0.01577 656.12998 802.78821 332.51943 -0.01769 0.00000 0.00000 0.00000 + C 3.73847 3.89312 10.69747 -0.02330 -0.01807 0.01221 976.05008 -740.46092 -1474.45675 0.00384 0.00000 0.00000 0.00000 + C 5.13491 3.88919 10.60164 0.00919 -0.01476 -0.01521 137.76645 233.82487 919.23536 0.00509 0.00000 0.00000 0.00000 + C 1.26812 -0.18171 -0.56157 -0.02476 -0.02361 -0.01142 -13.59397 123.45825 -227.30999 -0.01236 0.00000 0.00000 0.00000 + C 4.11646 -0.15787 -0.45059 -0.03708 0.01080 -0.00333 -372.79323 341.56238 1002.05554 -0.00188 0.00000 0.00000 0.00000 + C 1.95692 1.03735 -0.47809 -0.01633 0.00724 -0.01072 -33.34879 -435.99448 -659.52506 0.01721 0.00000 0.00000 0.00000 + C 3.36469 1.08013 -0.42408 0.02012 -0.01264 0.00686 -83.96441 55.90300 -608.92385 0.00626 0.00000 0.00000 0.00000 + C 7.23940 0.16814 10.50181 0.04800 0.00985 0.01372 426.13825 -905.30921 185.40335 -0.01015 0.00000 0.00000 0.00000 + C 1.61980 0.18677 10.78906 -0.01995 0.04135 -0.01336 176.78629 370.61817 317.55314 0.00314 0.00000 0.00000 0.00000 + C -0.52593 1.41976 10.52124 -0.01952 -0.01442 -0.00046 712.02985 -3.42988 -1234.42970 0.00082 0.00000 0.00000 0.00000 + C 0.89557 1.44197 10.65432 -0.00273 -0.00740 0.00385 -256.36441 438.39891 417.56402 -0.02457 0.00000 0.00000 0.00000 + C 1.21371 2.24982 -0.62132 0.06023 0.01274 0.00721 -357.98872 198.45396 -63.55607 0.00037 0.00000 0.00000 0.00000 + C 4.06434 2.30300 -0.37652 0.03613 -0.00888 -0.02341 -152.47666 347.62770 376.10264 -0.01686 0.00000 0.00000 0.00000 + C 1.99522 3.49534 -0.47929 -0.06803 0.01049 -0.00642 -1364.20812 -271.12769 855.08595 -0.00623 0.00000 0.00000 0.00000 + C 3.36787 3.55645 -0.38023 0.03851 -0.03087 -0.00008 136.81196 860.51918 19.62381 0.01403 0.00000 0.00000 0.00000 + C 7.24554 2.64514 10.47038 0.03871 -0.00374 0.01108 -249.47588 -314.24801 -605.64225 0.01063 0.00000 0.00000 0.00000 + C 1.59813 2.70032 10.67830 0.01068 -0.04822 0.00764 -838.89399 351.82762 867.92262 0.01909 0.00000 0.00000 0.00000 + C -0.50718 3.85204 10.62521 -0.03317 0.02852 -0.02587 811.48090 -162.03598 -183.75141 -0.02017 0.00000 0.00000 0.00000 + C 0.93753 3.90753 10.66460 -0.05556 -0.00691 0.01003 -75.05573 558.81881 825.37025 0.01545 0.00000 0.00000 0.00000 +32 +time= 998.000 (fs) Energy= -186.52976 (Hartree) Temperature= 431.970 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.49481 -0.18985 -0.68046 0.01462 0.00906 0.01419 548.80933 -845.43244 -456.92358 -0.00100 0.00000 0.00000 0.00000 + C -0.20222 -0.21595 -0.78523 0.04811 -0.01399 0.00857 0.53945 448.20800 -503.30765 0.00393 0.00000 0.00000 0.00000 + C 6.19851 1.05875 -0.79968 0.01605 -0.06045 0.00097 -84.96398 -44.02668 337.29774 0.02018 0.00000 0.00000 0.00000 + C 7.61578 0.96607 -0.91755 0.01473 0.05754 0.01231 184.32436 26.22340 158.63093 -0.00474 0.00000 0.00000 0.00000 + C 3.01594 0.19168 10.81834 0.02078 -0.01032 -0.02465 254.85245 245.61956 1068.65245 0.00575 0.00000 0.00000 0.00000 + C 5.82684 0.20259 10.51310 0.01463 -0.02104 0.00485 253.69619 -7.39178 -663.26633 0.01082 0.00000 0.00000 0.00000 + C 3.71855 1.39797 10.63418 -0.02348 0.02424 0.02084 333.67087 -58.21008 173.35596 0.00513 0.00000 0.00000 0.00000 + C 5.10478 1.39810 10.51911 0.03066 0.03457 -0.00485 -254.03827 482.67165 188.03330 0.00247 0.00000 0.00000 0.00000 + C 5.52587 2.21473 -0.61421 -0.04148 0.09516 0.01137 -709.47638 -722.41141 -569.88498 -0.00552 0.00000 0.00000 0.00000 + C -0.14289 2.22688 -0.87152 -0.04719 -0.00560 0.01850 -335.45550 11.30906 452.21430 -0.00911 0.00000 0.00000 0.00000 + C 6.23065 3.52123 -0.67507 -0.01191 -0.04941 -0.00901 142.69952 739.16454 -75.29601 -0.01188 0.00000 0.00000 0.00000 + C 7.64891 3.45859 -0.76683 -0.00810 0.00646 -0.01239 -567.06360 -871.71862 -590.65102 0.00837 0.00000 0.00000 0.00000 + C 3.00431 2.64949 10.73621 0.02333 0.00571 -0.01660 222.56100 -971.84549 -488.30547 -0.01589 0.00000 0.00000 0.00000 + C 5.84239 2.65390 10.45154 -0.02148 -0.00782 0.01513 591.59375 802.72224 397.66935 -0.01652 0.00000 0.00000 0.00000 + C 3.74727 3.88497 10.68323 -0.03679 -0.01122 0.01872 879.70635 -815.17035 -1424.02918 0.00162 0.00000 0.00000 0.00000 + C 5.13667 3.89092 10.61021 0.01468 -0.01399 -0.01946 175.76204 172.80900 856.32235 0.01071 0.00000 0.00000 0.00000 + C 1.26696 -0.18145 -0.56431 -0.02925 -0.02453 -0.01122 -115.96110 25.82126 -274.58349 -0.00792 0.00000 0.00000 0.00000 + C 4.11120 -0.15401 -0.44071 -0.02514 0.00815 -0.00856 -526.10239 386.22310 988.25769 -0.00169 0.00000 0.00000 0.00000 + C 1.95591 1.03329 -0.48513 -0.01403 0.01319 -0.00968 -100.85326 -406.06757 -703.89225 0.01515 0.00000 0.00000 0.00000 + C 3.36468 1.08017 -0.42989 0.01673 -0.00942 0.00937 -0.77909 3.63862 -580.61497 0.00725 0.00000 0.00000 0.00000 + C 7.24565 0.15949 10.50424 0.04445 0.01792 0.01029 624.57355 -864.56577 242.09617 -0.01047 0.00000 0.00000 0.00000 + C 1.62074 0.19219 10.79169 -0.01835 0.03919 -0.01164 94.31009 541.57847 262.28634 0.00146 0.00000 0.00000 0.00000 + C -0.51962 1.41913 10.50887 -0.02750 -0.01704 0.00275 631.33491 -63.04871 -1236.38890 0.00019 0.00000 0.00000 0.00000 + C 0.89290 1.44605 10.65866 0.00053 -0.00876 0.00279 -267.65997 407.81479 433.43126 -0.01983 0.00000 0.00000 0.00000 + C 1.21262 2.25233 -0.62165 0.05674 0.00775 0.00739 -108.95504 251.10806 -33.78337 0.00009 0.00000 0.00000 0.00000 + C 4.06431 2.30611 -0.37373 0.03409 -0.00979 -0.02568 -3.08410 310.92226 279.27410 -0.01634 0.00000 0.00000 0.00000 + C 1.97877 3.49307 -0.47101 -0.04602 0.01345 -0.00742 -1645.48464 -227.74251 828.50081 -0.00816 0.00000 0.00000 0.00000 + C 3.37083 3.56378 -0.38004 0.02203 -0.03762 0.00152 296.01456 732.88871 19.26696 0.01140 0.00000 0.00000 0.00000 + C 7.24465 2.64184 10.46478 0.04627 -0.00109 0.01158 -89.41907 -329.72011 -559.86403 0.00853 0.00000 0.00000 0.00000 + C 1.59018 2.70184 10.68729 0.02101 -0.04670 0.00644 -794.72472 152.46996 899.47029 0.01601 0.00000 0.00000 0.00000 + C -0.50044 3.85160 10.62231 -0.03996 0.02530 -0.02444 674.34654 -44.09923 -290.77167 -0.01702 0.00000 0.00000 0.00000 + C 0.93448 3.91283 10.67327 -0.04875 -0.00892 0.00837 -304.77385 530.25807 866.80289 0.01704 0.00000 0.00000 0.00000 +32 +time= 999.000 (fs) Energy= -186.53007 (Hartree) Temperature= 432.025 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 + C 5.50090 -0.19793 -0.68444 0.00290 0.02077 0.01760 609.25239 -807.96102 -398.30700 -0.00123 0.00000 0.00000 0.00000 + C -0.20023 -0.21205 -0.78991 0.04251 -0.02287 0.00890 199.44917 390.35930 -467.90927 0.00090 0.00000 0.00000 0.00000 + C 6.19833 1.05581 -0.79627 0.01530 -0.05854 -0.00053 -18.59128 -293.95510 341.26572 0.01838 0.00000 0.00000 0.00000 + C 7.61824 0.96871 -0.91545 0.01055 0.05518 0.01202 245.23315 264.12452 209.46437 -0.00247 0.00000 0.00000 0.00000 + C 3.01935 0.19371 10.82801 0.01983 -0.01772 -0.02864 340.78804 202.95028 966.67478 0.00035 0.00000 0.00000 0.00000 + C 5.82999 0.20165 10.50667 0.01403 -0.01532 0.00817 314.19716 -94.38858 -643.27914 0.00617 0.00000 0.00000 0.00000 + C 3.72092 1.39839 10.63678 -0.02420 0.02050 0.02076 236.60910 42.03563 259.46531 0.01251 0.00000 0.00000 0.00000 + C 5.10351 1.40436 10.52078 0.03973 0.02904 -0.00612 -127.26304 625.59214 167.93666 -0.00078 0.00000 0.00000 0.00000 + C 5.51706 2.21144 -0.61944 -0.03360 0.09617 0.01280 -880.99402 -328.96581 -522.92506 -0.00704 0.00000 0.00000 0.00000 + C -0.14819 2.22676 -0.86623 -0.04088 -0.00683 0.01696 -530.56026 -11.85374 528.64722 -0.00654 0.00000 0.00000 0.00000 + C 6.23158 3.52658 -0.67620 -0.01475 -0.06214 -0.00997 93.45454 534.86782 -112.57432 -0.00805 0.00000 0.00000 0.00000 + C 7.64290 3.45014 -0.77325 -0.00058 0.02032 -0.01042 -600.55497 -845.01241 -641.92094 0.00685 0.00000 0.00000 0.00000 + C 3.00750 2.64001 10.73064 0.01623 0.01493 -0.01509 318.99859 -948.24486 -556.99555 -0.01637 0.00000 0.00000 0.00000 + C 5.84742 2.66160 10.45614 -0.02443 -0.01517 0.01420 502.77975 770.39241 460.19350 -0.01455 0.00000 0.00000 0.00000 + C 3.75455 3.87636 10.66976 -0.04698 -0.00419 0.02457 727.59450 -861.56671 -1346.66480 -0.00085 0.00000 0.00000 0.00000 + C 5.13903 3.89206 10.61796 0.01835 -0.01258 -0.02309 236.44960 114.98696 775.82618 0.01605 0.00000 0.00000 0.00000 + C 1.26460 -0.18221 -0.56752 -0.03269 -0.02366 -0.01087 -236.87718 -75.58448 -321.03242 -0.00309 0.00000 0.00000 0.00000 + C 4.10490 -0.14981 -0.43118 -0.01223 0.00429 -0.01361 -630.04633 419.92316 952.81459 -0.00147 0.00000 0.00000 0.00000 + C 1.95432 1.02977 -0.49257 -0.01026 0.01811 -0.00835 -158.84813 -351.51550 -743.95182 0.01239 0.00000 0.00000 0.00000 + C 3.36536 1.07982 -0.43531 0.01194 -0.00591 0.01151 68.38300 -35.29006 -541.92199 0.00781 0.00000 0.00000 0.00000 + C 7.25373 0.15159 10.50708 0.03773 0.02566 0.00646 808.34190 -790.48022 284.60495 -0.01018 0.00000 0.00000 0.00000 + C 1.62092 0.19923 10.79383 -0.01624 0.03401 -0.00989 18.42099 703.63214 214.11455 -0.00018 0.00000 0.00000 0.00000 + C -0.51444 1.41779 10.49662 -0.03342 -0.01844 0.00610 517.63140 -133.48724 -1225.05092 -0.00064 0.00000 0.00000 0.00000 + C 0.89024 1.44977 10.66310 0.00340 -0.00998 0.00163 -265.46983 371.58224 444.92393 -0.01407 0.00000 0.00000 0.00000 + C 1.21388 2.25516 -0.62169 0.04833 0.00235 0.00679 125.64853 283.14678 -3.25881 -0.00043 0.00000 0.00000 0.00000 + C 4.06569 2.30881 -0.37200 0.03038 -0.01007 -0.02740 137.84532 270.43038 173.04691 -0.01475 0.00000 0.00000 0.00000 + C 1.96041 3.49134 -0.46303 -0.02202 0.01563 -0.00822 -1835.77221 -172.12427 797.77552 -0.00946 0.00000 0.00000 0.00000 + C 3.37470 3.56956 -0.37979 0.00507 -0.04280 0.00305 387.11173 577.33713 25.49586 0.00818 0.00000 0.00000 0.00000 + C 7.24567 2.63850 10.45966 0.05031 0.00150 0.01176 101.89436 -334.21765 -512.03508 0.00561 0.00000 0.00000 0.00000 + C 1.58310 2.70143 10.69655 0.02926 -0.04204 0.00508 -707.86535 -40.62269 926.06617 0.01227 0.00000 0.00000 0.00000 + C -0.49535 3.85220 10.61839 -0.04456 0.02075 -0.02248 509.11053 60.51878 -391.85723 -0.01278 0.00000 0.00000 0.00000 + C 0.92942 3.91776 10.68228 -0.03903 -0.01099 0.00674 -506.35115 493.39069 901.36814 0.01743 0.00000 0.00000 0.00000 diff --git a/tests/openmx/H2O.dat b/tests/openmx/H2O.dat new file mode 100644 index 00000000..0abd5047 --- /dev/null +++ b/tests/openmx/H2O.dat @@ -0,0 +1,70 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name H2O +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 1 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 2 + + +# +# Atoms +# + +Atoms.Number 3 +Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU + +Atoms.UnitVectors.Unit Ang # Ang|AU + + +# +# SCF or Electronic System +# + +scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization off # On|Off|NC +scf.ElectronicTemperature 100.0 # default=300 (K) +scf.energycutoff 180.0 # default=150 (Ry) +scf.maxIter 60 # default=40 +scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band +scf.Kgrid 1 1 1 # means 4x4x4 +scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.10 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.400 # default=0.40 +scf.Mixing.History 7 # default=5 +scf.Mixing.StartPulay 5 # default=6 +scf.criterion 1.0e-11 # default=1.0e-6 (Hartree) + +# +# MD or Geometry Optimization +# + +MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH +MD.maxIter 200 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +NH.Mass.HeatBath 30.0 # default = 20.0 + + \ No newline at end of file diff --git a/tests/openmx/H2O.md b/tests/openmx/H2O.md new file mode 100644 index 00000000..db4ed75f --- /dev/null +++ b/tests/openmx/H2O.md @@ -0,0 +1,1000 @@ +3 +time= 0.000 (fs) Energy= -17.47675 (Hartree) Temperature= 300.000 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.00000 0.00000 0.00000 0.00000 -0.01408 -0.00000 247.57583 -136.47227 254.52691 -0.40560 0.00000 0.00000 0.00000 + H 0.75700 0.58600 0.00000 0.00910 0.00742 0.00000 -1030.37094 1082.67687 -1954.13982 0.20280 0.00000 0.00000 0.00000 + H -0.75700 0.58600 0.00000 -0.00910 0.00742 -0.00000 -2898.83720 1083.23715 -2085.38695 0.20280 0.00000 0.00000 0.00000 +3 +time= 1.000 (fs) Energy= -17.47641 (Hartree) Temperature= 325.151 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.00248 -0.00159 0.00255 -0.02584 0.00527 -0.00057 247.57583 -158.70421 254.52691 -0.39387 0.00000 0.00000 0.00000 + H 0.74894 0.59859 -0.01954 0.00862 0.00775 -0.00023 -806.49834 1259.09537 -1954.13982 0.20758 0.00000 0.00000 0.00000 + H -0.78823 0.59860 -0.02085 0.01718 -0.01222 0.00057 -3122.70981 1259.65565 -2085.38695 0.18629 0.00000 0.00000 0.00000 +3 +time= 2.000 (fs) Energy= -17.47505 (Hartree) Temperature= 1016.019 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.01444 -0.01050 0.01765 -0.03457 0.02055 -0.00275 1196.15228 -891.45314 1510.89184 -0.38483 0.00000 0.00000 0.00000 + H 0.75541 0.60738 -0.02658 0.00284 0.00328 -0.00019 647.29995 879.32546 -703.61321 0.20718 0.00000 0.00000 0.00000 + H -0.80071 0.59756 -0.02881 0.03195 -0.02299 0.00186 -1247.83486 -103.17427 -795.91770 0.17765 0.00000 0.00000 0.00000 +3 +time= 3.000 (fs) Energy= -17.47462 (Hartree) Temperature= 687.753 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.02067 -0.01684 0.03246 -0.02912 0.02905 -0.00469 623.41820 -633.88607 1480.37759 -0.38038 0.00000 0.00000 0.00000 + H 0.75859 0.61959 -0.03375 -0.00442 -0.00359 0.00036 318.64202 1220.49076 -717.06273 0.20296 0.00000 0.00000 0.00000 + H -0.80214 0.58702 -0.03589 0.03402 -0.02481 0.00285 -143.10018 -1054.12825 -708.15574 0.17743 0.00000 0.00000 0.00000 +3 +time= 4.000 (fs) Energy= -17.47557 (Hartree) Temperature= 538.528 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.02108 -0.01851 0.04661 -0.01383 0.02847 -0.00512 41.06128 -166.71831 1415.29473 -0.38261 0.00000 0.00000 0.00000 + H 0.75461 0.63368 -0.04100 -0.00921 -0.00954 0.00126 -398.10040 1409.26974 -724.87709 0.19755 0.00000 0.00000 0.00000 + H -0.79181 0.56795 -0.04183 0.02372 -0.01843 0.00273 1032.40281 -1907.58592 -593.56715 0.18506 0.00000 0.00000 0.00000 +3 +time= 5.000 (fs) Energy= -17.47649 (Hartree) Temperature= 607.497 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.01773 -0.01491 0.05991 0.00884 0.01684 -0.00295 -335.39373 359.94547 1330.29362 -0.39291 0.00000 0.00000 0.00000 + H 0.74267 0.64737 -0.04812 -0.00935 -0.01224 0.00204 -1194.60820 1369.00679 -712.18095 0.19308 0.00000 0.00000 0.00000 + H -0.77327 0.54413 -0.04692 0.00108 -0.00420 0.00065 1854.28332 -2381.67810 -508.83097 0.19983 0.00000 0.00000 0.00000 +3 +time= 6.000 (fs) Energy= -17.47577 (Hartree) Temperature= 668.001 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.01423 -0.00734 0.07252 0.03314 -0.00280 0.00223 -349.68399 756.76192 1261.15201 -0.40893 0.00000 0.00000 0.00000 + H 0.72563 0.65841 -0.05477 -0.00463 -0.01057 0.00217 -1703.68677 1103.83701 -664.87363 0.19150 0.00000 0.00000 0.00000 + H -0.75473 0.52167 -0.05222 -0.02814 0.01371 -0.00346 1853.98211 -2245.99175 -530.25684 0.21743 0.00000 0.00000 0.00000 +3 +time= 7.000 (fs) Energy= -17.47469 (Hartree) Temperature= 584.613 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.01496 0.00118 0.08510 0.04179 -0.01801 0.00729 72.98892 852.29602 1257.59620 -0.42109 0.00000 0.00000 0.00000 + H 0.70948 0.66523 -0.06056 0.00336 -0.00472 0.00126 -1614.88245 682.31562 -579.62446 0.19479 0.00000 0.00000 0.00000 + H -0.74693 0.50700 -0.05944 -0.04503 0.02293 -0.00686 780.39635 -1467.41559 -722.08905 0.22630 0.00000 0.00000 0.00000 +3 +time= 8.000 (fs) Energy= -17.47559 (Hartree) Temperature= 641.467 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.02272 0.00752 0.09852 0.02188 -0.01741 0.00746 775.88650 633.52294 1342.22608 -0.42009 0.00000 0.00000 0.00000 + H 0.70074 0.66808 -0.06534 0.01121 0.00300 -0.00051 -874.63422 284.66847 -477.91408 0.20234 0.00000 0.00000 0.00000 + H -0.75557 0.50198 -0.06964 -0.03323 0.01452 -0.00535 -864.19213 -501.26117 -1019.47412 0.21775 0.00000 0.00000 0.00000 +3 +time= 9.000 (fs) Energy= -17.47661 (Hartree) Temperature= 934.033 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03602 0.01057 0.11318 -0.01048 -0.00593 0.00250 1330.44550 305.48470 1465.28071 -0.40909 0.00000 0.00000 0.00000 + H 0.70243 0.66965 -0.06958 0.01452 0.00812 -0.00209 169.23011 157.35224 -423.27599 0.20956 0.00000 0.00000 0.00000 + H -0.77562 0.50138 -0.08165 -0.00432 -0.00224 0.00042 -2005.37309 -60.35345 -1201.67731 0.19954 0.00000 0.00000 0.00000 +3 +time= 10.000 (fs) Energy= -17.47597 (Hartree) Temperature= 1013.746 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.04985 0.01164 0.12856 -0.03191 0.00736 -0.00423 1382.98540 107.16825 1538.16501 -0.39608 0.00000 0.00000 0.00000 + H 0.71218 0.67343 -0.07426 0.01092 0.00713 -0.00217 975.46266 377.93644 -468.42789 0.21162 0.00000 0.00000 0.00000 + H -0.79681 0.49789 -0.09286 0.02093 -0.01478 0.00628 -2118.97216 -348.67943 -1121.12395 0.18445 0.00000 0.00000 0.00000 +3 +time= 11.000 (fs) Energy= -17.47488 (Hartree) Temperature= 765.346 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.05941 0.01306 0.14361 -0.03669 0.01821 -0.01039 955.60520 141.65727 1504.86218 -0.38549 0.00000 0.00000 0.00000 + H 0.72404 0.68087 -0.08012 0.00248 0.00093 -0.00044 1185.87747 743.73201 -586.45251 0.20787 0.00000 0.00000 0.00000 + H -0.81087 0.48732 -0.10108 0.03418 -0.01958 0.00983 -1406.01584 -1057.28053 -821.80989 0.17762 0.00000 0.00000 0.00000 +3 +time= 12.000 (fs) Energy= -17.47484 (Hartree) Temperature= 524.474 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06254 0.01702 0.15719 -0.02853 0.02337 -0.01382 313.20966 395.63554 1358.79555 -0.37998 0.00000 0.00000 0.00000 + H 0.73183 0.69078 -0.08711 -0.00621 -0.00641 0.00211 778.51266 991.27778 -698.36142 0.20115 0.00000 0.00000 0.00000 + H -0.81333 0.46922 -0.10537 0.03464 -0.01769 0.01022 -245.67223 -1810.37368 -428.43663 0.17883 0.00000 0.00000 0.00000 +3 +time= 13.000 (fs) Energy= -17.47590 (Hartree) Temperature= 530.762 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.05979 0.02490 0.16852 -0.01066 0.02060 -0.01216 -275.29481 788.51892 1132.97697 -0.38169 0.00000 0.00000 0.00000 + H 0.73155 0.70084 -0.09457 -0.01146 -0.01122 0.00417 -27.17737 1005.48221 -746.47029 0.19451 0.00000 0.00000 0.00000 + H -0.80373 0.44583 -0.10616 0.02209 -0.01019 0.00671 959.62377 -2338.65565 -79.19060 0.18717 0.00000 0.00000 0.00000 +3 +time= 14.000 (fs) Energy= -17.47658 (Hartree) Temperature= 704.234 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.05372 0.03680 0.17752 0.01451 0.00923 -0.00427 -606.70455 1190.25317 899.98771 -0.39142 0.00000 0.00000 0.00000 + H 0.72266 0.70888 -0.10166 -0.01159 -0.01158 0.00472 -889.25089 803.93430 -709.27833 0.19004 0.00000 0.00000 0.00000 + H -0.78632 0.42108 -0.10536 -0.00293 0.00165 -0.00126 1741.54307 -2475.46118 79.92523 0.20138 0.00000 0.00000 0.00000 +3 +time= 15.000 (fs) Energy= -17.47569 (Hartree) Temperature= 763.396 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.04843 0.05127 0.18515 0.03827 -0.00663 0.00785 -529.42379 1446.13517 763.10235 -0.40544 0.00000 0.00000 0.00000 + H 0.70842 0.71363 -0.10748 -0.00652 -0.00699 0.00310 -1424.59269 474.98372 -581.50906 0.18955 0.00000 0.00000 0.00000 + H -0.77012 0.39968 -0.10625 -0.03158 0.01332 -0.01133 1619.30194 -2139.32940 -89.43873 0.21589 0.00000 0.00000 0.00000 +3 +time= 16.000 (fs) Energy= -17.47500 (Hartree) Temperature= 648.221 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.04838 0.06568 0.19330 0.04033 -0.01782 0.01662 -5.22617 1441.13736 814.36303 -0.41386 0.00000 0.00000 0.00000 + H 0.69505 0.71520 -0.11138 0.00210 0.00159 -0.00069 -1337.06747 156.91649 -389.61477 0.19439 0.00000 0.00000 0.00000 + H -0.76551 0.38521 -0.11234 -0.04237 0.01643 -0.01592 460.97771 -1447.46852 -608.58976 0.21947 0.00000 0.00000 0.00000 +3 +time= 17.000 (fs) Energy= -17.47596 (Hartree) Temperature= 698.307 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.05558 0.07759 0.20379 0.01406 -0.01920 0.01565 719.98627 1191.46924 1049.48331 -0.41035 0.00000 0.00000 0.00000 + H 0.68877 0.71563 -0.11371 0.01025 0.01052 -0.00531 -627.16978 43.95061 -233.53285 0.20267 0.00000 0.00000 0.00000 + H -0.77574 0.37698 -0.12433 -0.02435 0.00914 -0.00992 -1022.54606 -822.95378 -1199.22680 0.20768 0.00000 0.00000 0.00000 +3 +time= 18.000 (fs) Energy= -17.47648 (Hartree) Temperature= 908.557 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06733 0.08599 0.21716 -0.01809 -0.01312 0.00739 1175.17281 840.19359 1337.12358 -0.39964 0.00000 0.00000 0.00000 + H 0.69173 0.71831 -0.11625 0.01256 0.01420 -0.00783 295.96656 267.86487 -254.05962 0.20884 0.00000 0.00000 0.00000 + H -0.79370 0.37036 -0.13874 0.00527 -0.00043 0.00122 -1795.71842 -661.67429 -1440.80626 0.19080 0.00000 0.00000 0.00000 +3 +time= 19.000 (fs) Energy= -17.47574 (Hartree) Temperature= 894.327 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.07815 0.09143 0.23240 -0.03483 -0.00260 -0.00321 1082.23864 543.99085 1523.88509 -0.38824 0.00000 0.00000 0.00000 + H 0.70058 0.72534 -0.12102 0.00702 0.00978 -0.00610 884.76699 702.68474 -476.61826 0.20881 0.00000 0.00000 0.00000 + H -0.80921 0.36097 -0.15086 0.02742 -0.00629 0.01020 -1551.83719 -939.08669 -1211.68225 0.17944 0.00000 0.00000 0.00000 +3 +time= 20.000 (fs) Energy= -17.47502 (Hartree) Temperature= 672.812 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.08380 0.09551 0.24771 -0.03412 0.00872 -0.01283 565.29515 407.42692 1530.50104 -0.37981 0.00000 0.00000 0.00000 + H 0.70885 0.73573 -0.12861 -0.00258 0.00039 -0.00105 827.26418 1039.40454 -759.45471 0.20346 0.00000 0.00000 0.00000 + H -0.81514 0.34717 -0.15776 0.03635 -0.00794 0.01438 -592.29075 -1380.00891 -690.14125 0.17634 0.00000 0.00000 0.00000 +3 +time= 21.000 (fs) Energy= -17.47528 (Hartree) Temperature= 515.052 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.08312 0.10023 0.26124 -0.02207 0.01601 -0.01789 -68.24910 471.78577 1353.60674 -0.37711 0.00000 0.00000 0.00000 + H 0.71062 0.74647 -0.13801 -0.01061 -0.00846 0.00445 176.28492 1073.58172 -939.94420 0.19642 0.00000 0.00000 0.00000 + H -0.80837 0.32980 -0.15890 0.03219 -0.00641 0.01336 676.22552 -1737.48010 -113.93688 0.18069 0.00000 0.00000 0.00000 +3 +time= 22.000 (fs) Energy= -17.47624 (Hartree) Temperature= 532.002 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.07750 0.10722 0.27177 -0.00198 0.01673 -0.01518 -562.16876 699.59065 1053.16429 -0.38238 0.00000 0.00000 0.00000 + H 0.70298 0.75462 -0.14750 -0.01367 -0.01315 0.00807 -764.06364 814.99381 -949.22080 0.19077 0.00000 0.00000 0.00000 + H -0.79006 0.31105 -0.15582 0.01528 -0.00265 0.00657 1831.41062 -1875.12942 307.92750 0.19161 0.00000 0.00000 0.00000 +3 +time= 23.000 (fs) Energy= -17.47649 (Hartree) Temperature= 613.710 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.07005 0.11712 0.27926 0.02217 0.01090 -0.00381 -745.04684 989.78260 748.23332 -0.39558 0.00000 0.00000 0.00000 + H 0.68694 0.75855 -0.15539 -0.01082 -0.01230 0.00851 -1604.11305 393.33347 -788.20866 0.18856 0.00000 0.00000 0.00000 + H -0.76614 0.29343 -0.15196 -0.01156 0.00190 -0.00551 2391.96307 -1761.90523 386.00717 0.20701 0.00000 0.00000 0.00000 +3 +time= 24.000 (fs) Energy= -17.47561 (Hartree) Temperature= 586.405 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06490 0.12934 0.28516 0.03835 0.00148 0.01093 -515.07215 1222.50648 590.11702 -0.41114 0.00000 0.00000 0.00000 + H 0.66730 0.75842 -0.16032 -0.00270 -0.00595 0.00515 -1963.50602 -13.69367 -493.18643 0.19158 0.00000 0.00000 0.00000 + H -0.74649 0.27887 -0.15211 -0.03576 0.00444 -0.01719 1965.56821 -1456.27913 -15.33228 0.21956 0.00000 0.00000 0.00000 +3 +time= 25.000 (fs) Energy= -17.47542 (Hartree) Temperature= 534.473 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06560 0.14245 0.29195 0.03000 -0.00717 0.01836 70.02605 1310.64935 679.56239 -0.41896 0.00000 0.00000 0.00000 + H 0.65114 0.75630 -0.16191 0.00797 0.00387 -0.00130 -1616.35938 -211.53045 -159.38649 0.19997 0.00000 0.00000 0.00000 + H -0.73988 0.26753 -0.15992 -0.03816 0.00276 -0.01816 661.00708 -1133.47647 -780.77956 0.21899 0.00000 0.00000 0.00000 +3 +time= 26.000 (fs) Energy= -17.47620 (Hartree) Temperature= 678.240 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.07244 0.15482 0.30156 0.00114 -0.01189 0.01329 684.30091 1236.48701 960.90816 -0.41510 0.00000 0.00000 0.00000 + H 0.64426 0.75577 -0.16166 0.01596 0.01213 -0.00757 -687.40388 -53.18412 25.00069 0.20969 0.00000 0.00000 0.00000 + H -0.74678 0.25731 -0.17410 -0.01727 -0.00103 -0.00658 -690.28056 -1022.10843 -1417.90959 0.20541 0.00000 0.00000 0.00000 +3 +time= 27.000 (fs) Energy= -17.47626 (Hartree) Temperature= 819.792 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.08165 0.16530 0.31397 -0.02491 -0.01078 0.00085 920.49196 1048.23743 1241.05419 -0.40447 0.00000 0.00000 0.00000 + H 0.64768 0.75990 -0.16252 0.01606 0.01310 -0.00894 342.03655 412.76235 -85.97512 0.21430 0.00000 0.00000 0.00000 + H -0.75968 0.24538 -0.18878 0.00858 -0.00325 0.00796 -1290.06457 -1192.85999 -1468.29301 0.19017 0.00000 0.00000 0.00000 +3 +time= 28.000 (fs) Energy= -17.47557 (Hartree) Temperature= 709.658 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.08820 0.17368 0.32740 -0.03414 -0.00389 -0.01325 655.61055 838.21550 1343.10307 -0.39279 0.00000 0.00000 0.00000 + H 0.65719 0.76888 -0.16663 0.00824 0.00610 -0.00394 950.42192 898.05531 -410.98473 0.21136 0.00000 0.00000 0.00000 + H -0.77001 0.23043 -0.19831 0.02582 -0.00324 0.01772 -1033.50556 -1494.75249 -952.77174 0.18143 0.00000 0.00000 0.00000 +3 +time= 29.000 (fs) Energy= -17.47509 (Hartree) Temperature= 490.275 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.08915 0.18081 0.33934 -0.02903 0.00483 -0.02385 95.32973 712.75738 1193.83677 -0.38422 0.00000 0.00000 0.00000 + H 0.66617 0.77986 -0.17367 -0.00219 -0.00383 0.00400 897.85463 1098.60389 -704.33830 0.20382 0.00000 0.00000 0.00000 + H -0.77208 0.21314 -0.20011 0.03125 -0.00212 0.02070 -206.44305 -1729.57405 -179.90144 0.18040 0.00000 0.00000 0.00000 +3 +time= 30.000 (fs) Energy= -17.47542 (Hartree) Temperature= 386.337 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.08439 0.18815 0.34756 -0.01520 0.01153 -0.02657 -476.13672 734.73612 822.07802 -0.38177 0.00000 0.00000 0.00000 + H 0.66917 0.78918 -0.18169 -0.00995 -0.01135 0.01056 300.56516 931.57510 -801.65414 0.19584 0.00000 0.00000 0.00000 + H -0.76363 0.19527 -0.19475 0.02513 -0.00099 0.01686 845.28276 -1786.29881 536.20996 0.18593 0.00000 0.00000 0.00000 +3 +time= 31.000 (fs) Energy= -17.47620 (Hartree) Temperature= 456.162 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.07584 0.19709 0.35099 0.00427 0.01437 -0.01882 -855.34205 893.66743 343.07415 -0.38704 0.00000 0.00000 0.00000 + H 0.66391 0.79427 -0.18848 -0.01249 -0.01389 0.01326 -526.29549 509.17728 -678.91501 0.19022 0.00000 0.00000 0.00000 + H -0.74631 0.17853 -0.18519 0.00806 -0.00074 0.00629 1732.03208 -1674.97094 955.25872 0.19683 0.00000 0.00000 0.00000 +3 +time= 32.000 (fs) Energy= -17.47630 (Hartree) Temperature= 571.356 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06667 0.20839 0.35031 0.02487 0.01334 -0.00168 -916.57011 1129.62047 -68.66732 -0.39903 0.00000 0.00000 0.00000 + H 0.65178 0.79455 -0.19233 -0.00924 -0.01080 0.01110 -1213.30554 28.01315 -384.48052 0.18886 0.00000 0.00000 0.00000 + H -0.72600 0.16361 -0.17627 -0.01574 -0.00211 -0.00877 2030.22680 -1491.04716 892.73036 0.21017 0.00000 0.00000 0.00000 +3 +time= 33.000 (fs) Energy= -17.47572 (Hartree) Temperature= 575.914 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06059 0.22208 0.34797 0.03386 0.00812 0.01668 -608.17051 1369.74803 -233.34834 -0.41169 0.00000 0.00000 0.00000 + H 0.63748 0.79157 -0.19240 -0.00091 -0.00265 0.00399 -1429.81589 -297.89311 -7.21408 0.19326 0.00000 0.00000 0.00000 + H -0.71137 0.14985 -0.17342 -0.03302 -0.00449 -0.02010 1463.48369 -1376.18681 284.25206 0.21843 0.00000 0.00000 0.00000 +3 +time= 34.000 (fs) Energy= -17.47585 (Hartree) Temperature= 558.083 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06009 0.23748 0.34728 0.01968 -0.00162 0.02492 -50.02538 1539.73344 -69.03398 -0.41658 0.00000 0.00000 0.00000 + H 0.62736 0.78876 -0.18950 0.00953 0.00779 -0.00616 -1011.45057 -280.80433 289.98025 0.20261 0.00000 0.00000 0.00000 + H -0.70857 0.13547 -0.17944 -0.02925 -0.00510 -0.01808 279.98404 -1438.61628 -601.25103 0.21397 0.00000 0.00000 0.00000 +3 +time= 35.000 (fs) Energy= -17.47640 (Hartree) Temperature= 645.410 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06428 0.25310 0.35050 -0.00786 -0.01211 0.01982 418.91822 1562.02154 321.23824 -0.41135 0.00000 0.00000 0.00000 + H 0.62610 0.79007 -0.18662 0.01608 0.01473 -0.01402 -125.89052 130.45979 287.57297 0.21153 0.00000 0.00000 0.00000 + H -0.71604 0.11900 -0.19122 -0.00825 -0.00202 -0.00494 -747.22085 -1646.86739 -1178.35009 0.19981 0.00000 0.00000 0.00000 +3 +time= 36.000 (fs) Energy= -17.47635 (Hartree) Temperature= 668.392 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06909 0.26709 0.35764 -0.02670 -0.01615 0.00599 480.36460 1398.82704 714.58034 -0.39982 0.00000 0.00000 0.00000 + H 0.63364 0.79739 -0.18742 0.01339 0.01299 -0.01383 753.38770 731.79380 -79.64148 0.21336 0.00000 0.00000 0.00000 + H -0.72657 0.10053 -0.20207 0.01360 0.00298 0.00868 -1052.73512 -1846.69541 -1085.56171 0.18646 0.00000 0.00000 0.00000 +3 +time= 37.000 (fs) Energy= -17.47588 (Hartree) Temperature= 546.606 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.07038 0.27827 0.36681 -0.02914 -0.01203 -0.00996 129.00311 1118.00663 916.44665 -0.38731 0.00000 0.00000 0.00000 + H 0.64497 0.80885 -0.19319 0.00304 0.00403 -0.00587 1132.75640 1146.74895 -577.61149 0.20730 0.00000 0.00000 0.00000 + H -0.73301 0.08160 -0.20678 0.02643 0.00722 0.01655 -643.69885 -1893.68584 -470.61523 0.18000 0.00000 0.00000 0.00000 +3 +time= 38.000 (fs) Energy= -17.47557 (Hartree) Temperature= 419.886 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.06649 0.28684 0.37521 -0.01992 -0.00402 -0.02117 -388.71263 857.45839 840.68386 -0.37895 0.00000 0.00000 0.00000 + H 0.65334 0.82018 -0.20224 -0.00829 -0.00598 0.00420 837.42698 1132.14999 -904.15379 0.19813 0.00000 0.00000 0.00000 + H -0.73075 0.06441 -0.20379 0.02837 0.00896 0.01750 225.78565 -1718.07254 298.76735 0.18082 0.00000 0.00000 0.00000 +3 +time= 39.000 (fs) Energy= -17.47588 (Hartree) Temperature= 388.781 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.05829 0.29404 0.38047 -0.00471 0.00409 -0.02261 -820.07651 719.11699 525.58788 -0.37815 0.00000 0.00000 0.00000 + H 0.65379 0.82744 -0.21160 -0.01533 -0.01232 0.01140 45.37692 726.31143 -936.91541 0.19041 0.00000 0.00000 0.00000 + H -0.71839 0.05081 -0.19476 0.01994 0.00716 0.01167 1235.27503 -1360.74045 903.67948 0.18774 0.00000 0.00000 0.00000 +3 +time= 40.000 (fs) Energy= -17.47641 (Hartree) Temperature= 437.985 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.04816 0.30134 0.38161 0.01305 0.01086 -0.01288 -1012.60392 730.58939 114.13217 -0.38589 0.00000 0.00000 0.00000 + H 0.64488 0.82882 -0.21872 -0.01605 -0.01326 0.01354 -891.20296 138.37156 -711.05630 0.18653 0.00000 0.00000 0.00000 + H -0.69828 0.04109 -0.18354 0.00268 0.00139 -0.00022 2011.68913 -971.47088 1121.97808 0.19935 0.00000 0.00000 0.00000 +3 +time= 41.000 (fs) Energy= -17.47632 (Hartree) Temperature= 462.996 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03920 0.31010 0.37962 0.02738 0.01455 0.00488 -896.07540 875.69902 -199.39682 -0.39956 0.00000 0.00000 0.00000 + H 0.62891 0.82505 -0.22191 -0.01025 -0.00865 0.00986 -1596.79980 -377.07515 -319.37065 0.18795 0.00000 0.00000 0.00000 + H -0.67638 0.03352 -0.17534 -0.01744 -0.00685 -0.01420 2189.49173 -756.90043 819.25422 0.21161 0.00000 0.00000 0.00000 +3 +time= 42.000 (fs) Energy= -17.47595 (Hartree) Temperature= 420.324 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03428 0.32119 0.37716 0.02685 0.01153 0.02097 -492.17604 1109.54870 -245.87923 -0.41204 0.00000 0.00000 0.00000 + H 0.61125 0.81922 -0.22096 0.00076 0.00042 0.00075 -1766.31121 -582.67956 94.84730 0.19540 0.00000 0.00000 0.00000 + H -0.66014 0.02483 -0.17492 -0.02787 -0.01244 -0.02106 1624.61856 -869.76842 42.59429 0.21665 0.00000 0.00000 0.00000 +3 +time= 43.000 (fs) Energy= -17.47613 (Hartree) Temperature= 442.092 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03438 0.33454 0.37730 0.00748 0.00048 0.02540 10.17201 1334.56498 14.36034 -0.41632 0.00000 0.00000 0.00000 + H 0.59834 0.81577 -0.21783 0.01268 0.01032 -0.01042 -1291.00394 -345.67826 313.10348 0.20647 0.00000 0.00000 0.00000 + H -0.65354 0.01224 -0.18298 -0.02046 -0.01030 -0.01435 659.47482 -1258.62793 -806.02702 0.20985 0.00000 0.00000 0.00000 +3 +time= 44.000 (fs) Energy= -17.47640 (Hartree) Temperature= 544.504 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03734 0.34865 0.38171 -0.01612 -0.01189 0.01663 295.66934 1411.07536 440.92442 -0.41141 0.00000 0.00000 0.00000 + H 0.59446 0.81823 -0.21645 0.01830 0.01496 -0.01648 -388.20556 246.47233 138.34714 0.21441 0.00000 0.00000 0.00000 + H -0.65436 -0.00441 -0.19458 -0.00270 -0.00197 0.00024 -82.21169 -1664.72165 -1160.29450 0.19700 0.00000 0.00000 0.00000 +3 +time= 45.000 (fs) Energy= -17.47634 (Hartree) Temperature= 558.113 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03913 0.36131 0.38974 -0.02688 -0.01661 -0.00077 179.40808 1265.69880 803.21329 -0.40076 0.00000 0.00000 0.00000 + H 0.59903 0.82690 -0.22004 0.01346 0.01089 -0.01221 457.05197 867.04331 -359.40681 0.21373 0.00000 0.00000 0.00000 + H -0.65705 -0.02291 -0.20282 0.01294 0.00675 0.01290 -268.71105 -1850.08275 -824.32489 0.18703 0.00000 0.00000 0.00000 +3 +time= 46.000 (fs) Energy= -17.47605 (Hartree) Temperature= 468.565 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03684 0.37107 0.39885 -0.02338 -0.01287 -0.01876 -229.18708 976.22511 910.82235 -0.38986 0.00000 0.00000 0.00000 + H 0.60697 0.83841 -0.22836 0.00215 0.00159 -0.00083 793.88303 1150.58481 -831.55886 0.20614 0.00000 0.00000 0.00000 + H -0.65654 -0.04027 -0.20345 0.02070 0.01200 0.01908 51.60956 -1735.82840 -62.15780 0.18372 0.00000 0.00000 0.00000 +3 +time= 47.000 (fs) Energy= -17.47587 (Hartree) Temperature= 373.575 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.03007 0.37802 0.40581 -0.01181 -0.00495 -0.02947 -677.01628 695.53128 695.52499 -0.38387 0.00000 0.00000 0.00000 + H 0.61216 0.84815 -0.23836 -0.00841 -0.00690 0.01039 518.82164 974.21652 -1000.38569 0.19708 0.00000 0.00000 0.00000 + H -0.64960 -0.05394 -0.19611 0.01981 0.01236 0.01824 693.39015 -1367.39097 733.59584 0.18679 0.00000 0.00000 0.00000 +3 +time= 48.000 (fs) Energy= -17.47615 (Hartree) Temperature= 344.573 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.02037 0.38335 0.40815 0.00264 0.00423 -0.02860 -969.50092 532.69581 234.14716 -0.38542 0.00000 0.00000 0.00000 + H 0.61058 0.85293 -0.24665 -0.01394 -0.01118 0.01680 -157.25370 477.85720 -828.80399 0.19039 0.00000 0.00000 0.00000 + H -0.63564 -0.06286 -0.18343 0.01096 0.00728 0.01087 1396.07843 -892.38606 1267.91611 0.19504 0.00000 0.00000 0.00000 +3 +time= 49.000 (fs) Energy= -17.47653 (Hartree) Temperature= 388.068 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.01021 0.38866 0.40522 0.01657 0.01324 -0.01638 -1016.77041 531.16205 -292.42917 -0.39427 0.00000 0.00000 0.00000 + H 0.60159 0.85205 -0.25083 -0.01317 -0.01038 0.01679 -899.52356 -88.20443 -417.81686 0.18793 0.00000 0.00000 0.00000 + H -0.61711 -0.06824 -0.16980 -0.00363 -0.00277 -0.00143 1852.84383 -537.96090 1362.79169 0.20635 0.00000 0.00000 0.00000 +3 +time= 50.000 (fs) Energy= -17.47645 (Hartree) Temperature= 428.462 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O 0.00215 0.39563 0.39848 0.02375 0.01837 0.00240 -805.49524 696.79906 -674.74489 -0.40679 0.00000 0.00000 0.00000 + H 0.58777 0.84740 -0.24994 -0.00617 -0.00474 0.01004 -1381.37787 -464.87664 88.77771 0.19106 0.00000 0.00000 0.00000 + H -0.59908 -0.07361 -0.16025 -0.01764 -0.01385 -0.01340 1802.90938 -536.54235 955.77682 0.21573 0.00000 0.00000 0.00000 +3 +time= 51.000 (fs) Energy= -17.47627 (Hartree) Temperature= 431.503 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.00200 0.40548 0.39089 0.01635 0.01311 0.01823 -415.27971 985.13350 -758.95105 -0.41622 0.00000 0.00000 0.00000 + H 0.57419 0.84293 -0.24500 0.00529 0.00419 -0.00214 -1357.97838 -446.97033 493.33456 0.19983 0.00000 0.00000 0.00000 + H -0.58683 -0.08324 -0.15822 -0.02167 -0.01809 -0.01680 1225.03833 -963.47565 202.88424 0.21639 0.00000 0.00000 0.00000 +3 +time= 52.000 (fs) Energy= -17.47636 (Hartree) Temperature= 449.384 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.00255 0.41804 0.38557 -0.00324 -0.00217 0.02334 -55.03373 1255.33014 -531.61996 -0.41716 0.00000 0.00000 0.00000 + H 0.56643 0.84311 -0.23946 0.01594 0.01220 -0.01444 -776.82425 18.19176 554.93094 0.21019 0.00000 0.00000 0.00000 + H -0.58229 -0.09906 -0.16271 -0.01279 -0.01133 -0.00918 454.63779 -1581.93617 -449.16148 0.20696 0.00000 0.00000 0.00000 +3 +time= 53.000 (fs) Energy= -17.47646 (Hartree) Temperature= 444.099 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.00220 0.43126 0.38422 -0.01967 -0.01620 0.01604 35.48673 1322.20243 -134.58877 -0.40920 0.00000 0.00000 0.00000 + H 0.56757 0.85035 -0.23782 0.01821 0.01363 -0.01857 114.09363 724.27709 164.01490 0.21473 0.00000 0.00000 0.00000 + H -0.58304 -0.11913 -0.16841 0.00145 0.00136 0.00254 -75.41919 -2006.41520 -569.93352 0.19447 0.00000 0.00000 0.00000 +3 +time= 54.000 (fs) Energy= -17.47647 (Hartree) Temperature= 377.868 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.00419 0.44249 0.38638 -0.02237 -0.02027 0.00044 -199.21824 1123.34255 216.09585 -0.39631 0.00000 0.00000 0.00000 + H 0.57587 0.86304 -0.24228 0.00981 0.00711 -0.01145 829.83437 1268.38378 -446.91270 0.21004 0.00000 0.00000 0.00000 + H -0.58481 -0.13940 -0.16980 0.01257 0.01241 0.01108 -177.04101 -2027.33274 -139.02129 0.18627 0.00000 0.00000 0.00000 +3 +time= 55.000 (fs) Energy= -17.47625 (Hartree) Temperature= 314.414 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.01003 0.45024 0.38978 -0.01392 -0.01536 -0.01473 -584.58860 775.26836 339.38701 -0.38468 0.00000 0.00000 0.00000 + H 0.58566 0.87644 -0.25106 -0.00312 -0.00255 0.00089 979.72432 1340.14136 -877.32671 0.20012 0.00000 0.00000 0.00000 + H -0.58360 -0.15594 -0.16451 0.01717 0.01773 0.01387 120.89778 -1653.69809 528.38744 0.18456 0.00000 0.00000 0.00000 +3 +time= 56.000 (fs) Energy= -17.47605 (Hartree) Temperature= 285.639 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.01899 0.45474 0.39159 -0.00128 -0.00599 -0.02196 -895.71720 450.06588 180.88677 -0.37916 0.00000 0.00000 0.00000 + H 0.59103 0.88577 -0.26037 -0.01336 -0.01001 0.01104 536.35397 932.90419 -931.68979 0.19070 0.00000 0.00000 0.00000 + H -0.57679 -0.16624 -0.15361 0.01502 0.01604 0.01098 681.32427 -1030.14070 1090.67897 0.18846 0.00000 0.00000 0.00000 +3 +time= 57.000 (fs) Energy= -17.47624 (Hartree) Temperature= 292.778 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.02904 0.45739 0.38991 0.01087 0.00558 -0.01850 -1005.04373 264.11696 -167.81752 -0.38152 0.00000 0.00000 0.00000 + H 0.58856 0.88846 -0.26697 -0.01742 -0.01281 0.01545 -246.92909 268.95821 -659.23232 0.18504 0.00000 0.00000 0.00000 + H -0.56395 -0.17019 -0.14027 0.00704 0.00743 0.00328 1284.44155 -394.68020 1334.01263 0.19647 0.00000 0.00000 0.00000 +3 +time= 58.000 (fs) Energy= -17.47651 (Hartree) Temperature= 317.819 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.03793 0.46012 0.38460 0.01917 0.01651 -0.00577 -888.47296 273.97089 -530.61968 -0.39080 0.00000 0.00000 0.00000 + H 0.57822 0.88478 -0.26903 -0.01445 -0.01046 0.01315 -1033.26078 -367.78800 -206.35993 0.18476 0.00000 0.00000 0.00000 + H -0.54720 -0.17052 -0.12861 -0.00412 -0.00579 -0.00691 1674.83999 -33.30835 1165.35945 0.20604 0.00000 0.00000 0.00000 +3 +time= 59.000 (fs) Energy= -17.47650 (Hartree) Temperature= 320.614 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.04386 0.46500 0.37732 0.01824 0.02085 0.01073 -593.32321 487.44683 -727.94977 -0.40294 0.00000 0.00000 0.00000 + H 0.56311 0.87765 -0.26657 -0.00486 -0.00348 0.00426 -1511.15158 -712.48633 245.94491 0.19071 0.00000 0.00000 0.00000 + H -0.53053 -0.17205 -0.12243 -0.01279 -0.01697 -0.01431 1666.99246 -153.67799 618.77642 0.21223 0.00000 0.00000 0.00000 +3 +time= 60.000 (fs) Energy= -17.47635 (Hartree) Temperature= 315.811 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.04635 0.47327 0.37081 0.00541 0.01268 0.02299 -249.14862 826.80243 -651.41082 -0.41180 0.00000 0.00000 0.00000 + H 0.54853 0.87167 -0.26182 0.00848 0.00587 -0.00878 -1458.11323 -598.32251 474.69728 0.20159 0.00000 0.00000 0.00000 + H -0.51762 -0.17912 -0.12308 -0.01317 -0.01793 -0.01349 1291.07822 -706.37218 -65.56854 0.21021 0.00000 0.00000 0.00000 +3 +time= 61.000 (fs) Energy= -17.47627 (Hartree) Temperature= 330.840 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.04689 0.48433 0.36760 -0.01178 -0.00397 0.02481 -53.86667 1106.33954 -320.54686 -0.41299 0.00000 0.00000 0.00000 + H 0.53993 0.87105 -0.25902 0.01847 0.01257 -0.01895 -859.88954 -61.68601 279.88632 0.21176 0.00000 0.00000 0.00000 + H -0.50967 -0.19244 -0.12792 -0.00582 -0.00784 -0.00517 794.61020 -1332.25587 -483.93557 0.20123 0.00000 0.00000 0.00000 +3 +time= 62.000 (fs) Energy= -17.47639 (Hartree) Temperature= 333.100 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.04832 0.49575 0.36879 -0.02006 -0.01695 0.01433 -142.76124 1141.46424 118.51306 -0.40602 0.00000 0.00000 0.00000 + H 0.53981 0.87710 -0.26205 0.01764 0.01179 -0.01830 -11.88466 604.16248 -302.84428 0.21412 0.00000 0.00000 0.00000 + H -0.50534 -0.20892 -0.13175 0.00329 0.00581 0.00452 433.05177 -1648.14295 -382.66292 0.19191 0.00000 0.00000 0.00000 +3 +time= 63.000 (fs) Energy= -17.47653 (Hartree) Temperature= 326.775 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.05281 0.50486 0.37333 -0.01546 -0.01984 -0.00317 -449.59722 911.33741 454.45569 -0.39498 0.00000 0.00000 0.00000 + H 0.54572 0.88710 -0.27114 0.00679 0.00451 -0.00714 590.75113 999.93893 -909.00090 0.20775 0.00000 0.00000 0.00000 + H -0.50206 -0.22408 -0.13047 0.00934 0.01573 0.01082 328.15932 -1515.31571 128.23012 0.18723 0.00000 0.00000 0.00000 +3 +time= 64.000 (fs) Energy= -17.47632 (Hartree) Temperature= 308.819 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.06047 0.51042 0.37854 -0.00454 -0.01466 -0.01845 -765.46030 556.12445 520.27161 -0.38616 0.00000 0.00000 0.00000 + H 0.55203 0.89629 -0.28287 -0.00610 -0.00379 0.00650 630.80557 919.12914 -1172.68597 0.19808 0.00000 0.00000 0.00000 + H -0.49709 -0.23422 -0.12317 0.01074 0.01870 0.01230 496.38730 -1014.69539 729.37900 0.18809 0.00000 0.00000 0.00000 +3 +time= 65.000 (fs) Energy= -17.47610 (Hartree) Temperature= 258.883 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.06970 0.51282 0.38144 0.00645 -0.00500 -0.02483 -923.25109 239.99414 290.07303 -0.38376 0.00000 0.00000 0.00000 + H 0.55372 0.90083 -0.29298 -0.01465 -0.00896 0.01595 168.92809 454.36605 -1011.41128 0.19028 0.00000 0.00000 0.00000 + H -0.48850 -0.23776 -0.11168 0.00760 0.01412 0.00916 859.76802 -354.20288 1149.54580 0.19348 0.00000 0.00000 0.00000 +3 +time= 66.000 (fs) Energy= -17.47625 (Hartree) Temperature= 218.274 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.07845 0.51353 0.38023 0.01448 0.00687 -0.02096 -874.95679 71.02389 -120.53196 -0.38860 0.00000 0.00000 0.00000 + H 0.54848 0.89940 -0.29851 -0.01659 -0.00967 0.01873 -524.35974 -142.63926 -552.63073 0.18680 0.00000 0.00000 0.00000 + H -0.47604 -0.23588 -0.09920 0.00096 0.00291 0.00242 1245.90648 188.20698 1248.05350 0.20180 0.00000 0.00000 0.00000 +3 +time= 67.000 (fs) Energy= -17.47650 (Hartree) Temperature= 220.789 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.08500 0.51458 0.37491 0.01691 0.01698 -0.00865 -654.57377 104.68018 -532.46253 -0.39870 0.00000 0.00000 0.00000 + H 0.53701 0.89338 -0.29832 -0.01163 -0.00591 0.01433 -1147.08156 -602.10294 18.78443 0.18879 0.00000 0.00000 0.00000 + H -0.46145 -0.23248 -0.08921 -0.00667 -0.01103 -0.00528 1458.87389 339.77085 998.58917 0.20991 0.00000 0.00000 0.00000 +3 +time= 68.000 (fs) Energy= -17.47653 (Hartree) Temperature= 246.291 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.08848 0.51794 0.36712 0.01037 0.01841 0.00665 -347.98460 336.25228 -778.92827 -0.40959 0.00000 0.00000 0.00000 + H 0.52267 0.88635 -0.29346 -0.00070 0.00142 0.00341 -1433.93871 -703.44093 486.63610 0.19660 0.00000 0.00000 0.00000 + H -0.44764 -0.23273 -0.08426 -0.01119 -0.01994 -0.00943 1381.25640 -24.11271 494.93770 0.21299 0.00000 0.00000 0.00000 +3 +time= 69.000 (fs) Energy= -17.47635 (Hartree) Temperature= 268.845 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.08943 0.52451 0.35945 -0.00402 0.00735 0.01814 -95.64005 657.57250 -766.92579 -0.41588 0.00000 0.00000 0.00000 + H 0.51056 0.88281 -0.28726 0.01232 0.00960 -0.01022 -1210.42032 -354.25769 619.31818 0.20768 0.00000 0.00000 0.00000 + H -0.43708 -0.24001 -0.08427 -0.00980 -0.01731 -0.00708 1055.26390 -728.78911 -0.88738 0.20819 0.00000 0.00000 0.00000 +3 +time= 70.000 (fs) Energy= -17.47622 (Hartree) Temperature= 256.194 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.08993 0.53320 0.35427 -0.01703 -0.00898 0.01975 -49.43302 868.87108 -517.65443 -0.41405 0.00000 0.00000 0.00000 + H 0.50544 0.88603 -0.28444 0.01961 0.01369 -0.01845 -512.18029 322.31986 282.23212 0.21537 0.00000 0.00000 0.00000 + H -0.43066 -0.25365 -0.08603 -0.00399 -0.00522 -0.00042 642.75652 -1363.40853 -176.51672 0.19869 0.00000 0.00000 0.00000 +3 +time= 71.000 (fs) Energy= -17.47644 (Hartree) Temperature= 215.724 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.09245 0.54141 0.35259 -0.01885 -0.01930 0.00987 -252.29544 820.50080 -167.83251 -0.40464 0.00000 0.00000 0.00000 + H 0.50868 0.89589 -0.28799 0.01533 0.01037 -0.01487 324.32631 985.93988 -354.80972 0.21397 0.00000 0.00000 0.00000 + H -0.42756 -0.26968 -0.08530 0.00230 0.00825 0.00582 310.02910 -1603.33749 73.85359 0.19067 0.00000 0.00000 0.00000 +3 +time= 72.000 (fs) Energy= -17.47659 (Hartree) Temperature= 205.394 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.09817 0.54681 0.35344 -0.01022 -0.01964 -0.00526 -571.65590 539.70345 84.39415 -0.39278 0.00000 0.00000 0.00000 + H 0.51693 0.90869 -0.29669 0.00283 0.00204 -0.00280 824.27802 1280.00453 -870.36027 0.20518 0.00000 0.00000 0.00000 + H -0.42583 -0.28348 -0.07965 0.00626 0.01678 0.00878 172.68316 -1379.80400 564.68380 0.18760 0.00000 0.00000 0.00000 +3 +time= 73.000 (fs) Energy= -17.47635 (Hartree) Temperature= 209.314 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.10626 0.54862 0.35441 0.00174 -0.01272 -0.01656 -809.50242 181.39014 97.42774 -0.38448 0.00000 0.00000 0.00000 + H 0.52449 0.91954 -0.30646 -0.00965 -0.00608 0.00938 756.12530 1085.38623 -977.00489 0.19501 0.00000 0.00000 0.00000 + H -0.42303 -0.29168 -0.06958 0.00698 0.01784 0.00798 280.35102 -820.05375 1006.50237 0.18947 0.00000 0.00000 0.00000 +3 +time= 74.000 (fs) Energy= -17.47614 (Hartree) Temperature= 196.173 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.11478 0.54762 0.35316 0.01157 -0.00162 -0.01950 -852.25827 -100.29733 -125.20493 -0.38273 0.00000 0.00000 0.00000 + H 0.52679 0.92503 -0.31335 -0.01685 -0.01072 0.01635 230.57911 548.98261 -688.51036 0.18783 0.00000 0.00000 0.00000 + H -0.41728 -0.29331 -0.05757 0.00464 0.01127 0.00394 574.45190 -162.67254 1201.84356 0.19490 0.00000 0.00000 0.00000 +3 +time= 75.000 (fs) Energy= -17.47629 (Hartree) Temperature= 191.636 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.12179 0.54555 0.34854 0.01654 0.01082 -0.01350 -700.37452 -206.71069 -462.42787 -0.38748 0.00000 0.00000 0.00000 + H 0.52198 0.92434 -0.31505 -0.01708 -0.01086 0.01650 -481.14647 -68.78896 -170.71034 0.18557 0.00000 0.00000 0.00000 + H -0.40818 -0.29026 -0.04668 0.00024 -0.00097 -0.00202 909.77503 304.66278 1088.99409 0.20191 0.00000 0.00000 0.00000 +3 +time= 76.000 (fs) Energy= -17.47655 (Hartree) Temperature= 208.966 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.12603 0.54460 0.34099 0.01421 0.01914 -0.00129 -424.63485 -94.66479 -754.44482 -0.39643 0.00000 0.00000 0.00000 + H 0.51108 0.91927 -0.31138 -0.01018 -0.00647 0.00968 -1090.26552 -507.72685 367.71872 0.18919 0.00000 0.00000 0.00000 + H -0.39687 -0.28681 -0.03962 -0.00410 -0.01354 -0.00734 1131.09545 345.08646 705.61416 0.20724 0.00000 0.00000 0.00000 +3 +time= 77.000 (fs) Energy= -17.47656 (Hartree) Temperature= 227.343 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.12744 0.54659 0.33231 0.00345 0.01666 0.01255 -141.13401 198.62115 -867.71453 -0.40547 0.00000 0.00000 0.00000 + H 0.49769 0.91355 -0.30436 0.00241 0.00137 -0.00278 -1339.32218 -571.55536 702.17251 0.19834 0.00000 0.00000 0.00000 + H -0.38535 -0.28756 -0.03759 -0.00583 -0.01873 -0.00892 1152.23607 -75.09350 203.29335 0.20713 0.00000 0.00000 0.00000 +3 +time= 78.000 (fs) Energy= -17.47626 (Hartree) Temperature= 216.820 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.12739 0.55183 0.32493 -0.01146 0.00313 0.02213 5.40745 524.14114 -738.65934 -0.41006 0.00000 0.00000 0.00000 + H 0.48697 0.91145 -0.29811 0.01543 0.00921 -0.01577 -1071.42488 -210.35809 624.32463 0.20907 0.00000 0.00000 0.00000 + H -0.37548 -0.29459 -0.03927 -0.00399 -0.01290 -0.00589 986.63831 -703.43928 -168.53976 0.20100 0.00000 0.00000 0.00000 +3 +time= 79.000 (fs) Energy= -17.47612 (Hartree) Temperature= 165.463 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.12830 0.55865 0.32091 -0.01988 -0.01171 0.02147 -90.82612 681.57796 -401.92635 -0.40715 0.00000 0.00000 0.00000 + H 0.48333 0.91550 -0.29714 0.02013 0.01173 -0.02064 -364.14945 405.30233 97.31783 0.21417 0.00000 0.00000 0.00000 + H -0.36829 -0.30623 -0.04129 -0.00018 -0.00049 -0.00074 719.14305 -1163.40719 -202.25511 0.19298 0.00000 0.00000 0.00000 +3 +time= 80.000 (fs) Energy= -17.47645 (Hartree) Temperature= 144.460 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.13219 0.56440 0.32090 -0.01579 -0.01813 0.01004 -389.30416 575.25657 -1.18931 -0.39775 0.00000 0.00000 0.00000 + H 0.48719 0.92470 -0.30300 0.01265 0.00682 -0.01345 385.98627 919.55212 -585.68908 0.20989 0.00000 0.00000 0.00000 + H -0.36367 -0.31851 -0.04037 0.00323 0.01094 0.00342 462.35690 -1228.32525 92.32127 0.18785 0.00000 0.00000 0.00000 +3 +time= 81.000 (fs) Energy= -17.47658 (Hartree) Temperature= 189.864 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.13924 0.56728 0.32359 -0.00359 -0.01534 -0.00498 -704.91146 288.33351 268.94226 -0.38743 0.00000 0.00000 0.00000 + H 0.49447 0.93494 -0.31298 -0.00097 -0.00160 -0.00007 727.80568 1023.98275 -998.10379 0.20011 0.00000 0.00000 0.00000 + H -0.36025 -0.32748 -0.03540 0.00486 0.01663 0.00511 342.01172 -896.94449 497.65993 0.18732 0.00000 0.00000 0.00000 +3 +time= 82.000 (fs) Energy= -17.47626 (Hartree) Temperature= 208.750 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.14780 0.56714 0.32647 0.00861 -0.00704 -0.01553 -856.32630 -14.64160 288.63819 -0.38157 0.00000 0.00000 0.00000 + H 0.49965 0.94180 -0.32250 -0.01244 -0.00840 0.01136 518.67370 686.35773 -952.47329 0.19093 0.00000 0.00000 0.00000 + H -0.35602 -0.33068 -0.02760 0.00440 0.01509 0.00421 422.80212 -320.27855 779.19288 0.19063 0.00000 0.00000 0.00000 +3 +time= 83.000 (fs) Energy= -17.47605 (Hartree) Temperature= 161.871 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.15565 0.56509 0.32729 0.01610 0.00380 -0.01800 -784.52112 -204.21272 81.27059 -0.38218 0.00000 0.00000 0.00000 + H 0.49896 0.94284 -0.32792 -0.01760 -0.01108 0.01678 -69.58345 104.47483 -542.24361 0.18585 0.00000 0.00000 0.00000 + H -0.34942 -0.32809 -0.01941 0.00221 0.00700 0.00127 659.94979 259.40260 819.39429 0.19633 0.00000 0.00000 0.00000 +3 +time= 84.000 (fs) Energy= -17.47626 (Hartree) Temperature= 115.771 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.16107 0.56296 0.32498 0.01708 0.01350 -0.01285 -542.03714 -212.88322 -230.21222 -0.38854 0.00000 0.00000 0.00000 + H 0.49138 0.93827 -0.32763 -0.01547 -0.00908 0.01517 -757.51191 -457.44333 29.24464 0.18621 0.00000 0.00000 0.00000 + H -0.34009 -0.32228 -0.01325 -0.00081 -0.00467 -0.00246 933.62696 580.52881 616.41536 0.20233 0.00000 0.00000 0.00000 +3 +time= 85.000 (fs) Energy= -17.47658 (Hartree) Temperature= 120.201 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.16343 0.56261 0.31997 0.01039 0.01690 -0.00203 -235.61692 -35.70777 -501.37527 -0.39810 0.00000 0.00000 0.00000 + H 0.47867 0.93067 -0.32224 -0.00635 -0.00278 0.00672 -1270.97423 -759.75656 539.55738 0.19243 0.00000 0.00000 0.00000 + H -0.32890 -0.31746 -0.01067 -0.00332 -0.01428 -0.00498 1118.72940 482.11438 257.20586 0.20567 0.00000 0.00000 0.00000 +3 +time= 86.000 (fs) Energy= -17.47650 (Hartree) Temperature= 150.200 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.16339 0.56510 0.31383 -0.00253 0.00982 0.01040 3.31945 249.16557 -613.77951 -0.40701 0.00000 0.00000 0.00000 + H 0.46493 0.92415 -0.31469 0.00729 0.00602 -0.00635 -1374.45879 -652.71027 755.08800 0.20306 0.00000 0.00000 0.00000 + H -0.31753 -0.31734 -0.01164 -0.00413 -0.01597 -0.00458 1137.05842 12.51017 -96.78836 0.20395 0.00000 0.00000 0.00000 +3 +time= 87.000 (fs) Energy= -17.47609 (Hartree) Temperature= 139.097 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.16288 0.56991 0.30875 -0.01493 -0.00436 0.01825 51.18918 480.77657 -508.64118 -0.41089 0.00000 0.00000 0.00000 + H 0.45536 0.92270 -0.30958 0.01864 0.01298 -0.01746 -956.49790 -145.00840 510.20262 0.21276 0.00000 0.00000 0.00000 + H -0.30784 -0.32297 -0.01410 -0.00310 -0.00887 -0.00151 968.45256 -563.30233 -245.53095 0.19813 0.00000 0.00000 0.00000 +3 +time= 88.000 (fs) Energy= -17.47610 (Hartree) Temperature= 91.545 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.16420 0.57496 0.30649 -0.01763 -0.01559 0.01546 -131.92665 504.84241 -225.03027 -0.40680 0.00000 0.00000 0.00000 + H 0.45357 0.92808 -0.31076 0.01938 0.01316 -0.01837 -179.44535 538.77728 -117.37210 0.21470 0.00000 0.00000 0.00000 + H -0.30124 -0.33242 -0.01494 -0.00115 0.00208 0.00214 660.34528 -944.94358 -84.04322 0.19210 0.00000 0.00000 0.00000 +3 +time= 89.000 (fs) Energy= -17.47654 (Hartree) Temperature= 102.568 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.16856 0.57797 0.30736 -0.00887 -0.01771 0.00320 -436.19455 301.45787 86.07357 -0.39683 0.00000 0.00000 0.00000 + H 0.45868 0.93841 -0.31819 0.00893 0.00640 -0.00839 510.94684 1033.15146 -742.90291 0.20774 0.00000 0.00000 0.00000 + H -0.29788 -0.34220 -0.01199 0.00062 0.01090 0.00443 336.41238 -977.68284 294.25584 0.18910 0.00000 0.00000 0.00000 +3 +time= 90.000 (fs) Energy= -17.47655 (Hartree) Temperature= 155.652 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.17521 0.57790 0.30977 0.00382 -0.01217 -0.01019 -664.53128 -7.35332 241.63711 -0.38709 0.00000 0.00000 0.00000 + H 0.46595 0.94933 -0.32806 -0.00480 -0.00241 0.00481 727.03795 1091.14203 -987.65979 0.19735 0.00000 0.00000 0.00000 + H -0.29640 -0.34898 -0.00533 0.00156 0.01418 0.00466 147.36568 -678.45729 666.47798 0.18974 0.00000 0.00000 0.00000 +3 +time= 91.000 (fs) Energy= -17.47615 (Hartree) Temperature= 150.940 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.18209 0.57520 0.31136 0.01360 -0.00268 -0.01786 -688.09281 -269.65398 158.99088 -0.38222 0.00000 0.00000 0.00000 + H 0.47028 0.95676 -0.33586 -0.01461 -0.00880 0.01420 433.13945 742.99280 -779.53830 0.18907 0.00000 0.00000 0.00000 + H -0.29469 -0.35094 0.00317 0.00150 0.01109 0.00296 171.30551 -195.84635 849.98100 0.19314 0.00000 0.00000 0.00000 +3 +time= 92.000 (fs) Energy= -17.47601 (Hartree) Temperature= 102.666 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.18719 0.57134 0.31029 0.01733 0.00764 -0.01775 -509.73884 -385.76632 -106.85549 -0.38333 0.00000 0.00000 0.00000 + H 0.46863 0.95875 -0.33860 -0.01763 -0.01087 0.01706 -164.96079 199.91306 -274.39488 0.18549 0.00000 0.00000 0.00000 + H -0.29104 -0.34849 0.01105 0.00062 0.00288 0.00002 364.77714 244.76286 787.79068 0.19784 0.00000 0.00000 0.00000 +3 +time= 93.000 (fs) Energy= -17.47634 (Hartree) Temperature= 93.218 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.18937 0.56816 0.30602 0.01418 0.01502 -0.01069 -218.10317 -318.30964 -427.42516 -0.38930 0.00000 0.00000 0.00000 + H 0.46064 0.95586 -0.33553 -0.01337 -0.00825 0.01290 -798.86541 -289.23839 307.52622 0.18751 0.00000 0.00000 0.00000 + H -0.28484 -0.34421 0.01629 -0.00056 -0.00700 -0.00297 619.72271 428.55348 524.15418 0.20179 0.00000 0.00000 0.00000 +3 +time= 94.000 (fs) Energy= -17.47664 (Hartree) Temperature= 139.291 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.18871 0.56721 0.29934 0.00422 0.01451 0.00139 65.99576 -94.60782 -668.28986 -0.39771 0.00000 0.00000 0.00000 + H 0.44853 0.95073 -0.32817 -0.00253 -0.00143 0.00237 -1211.57075 -512.76333 736.14991 0.19511 0.00000 0.00000 0.00000 + H -0.27664 -0.34161 0.01802 -0.00138 -0.01331 -0.00452 820.40354 259.24925 172.85796 0.20260 0.00000 0.00000 0.00000 +3 +time= 95.000 (fs) Energy= -17.47641 (Hartree) Temperature= 168.728 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.18654 0.56899 0.29210 -0.00963 0.00472 0.01424 216.71191 177.32269 -723.66173 -0.40500 0.00000 0.00000 0.00000 + H 0.43663 0.94725 -0.32026 0.01132 0.00720 -0.01112 -1189.96831 -348.23374 790.53631 0.20576 0.00000 0.00000 0.00000 + H -0.26786 -0.34327 0.01697 -0.00134 -0.01219 -0.00384 878.36963 -165.55723 -104.79104 0.19924 0.00000 0.00000 0.00000 +3 +time= 96.000 (fs) Energy= -17.47599 (Hartree) Temperature= 114.546 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.18512 0.57237 0.28661 -0.01926 -0.00820 0.02083 141.65230 338.20090 -549.25483 -0.40684 0.00000 0.00000 0.00000 + H 0.42990 0.94885 -0.31653 0.02019 0.01247 -0.01986 -672.48620 159.81137 372.63178 0.21319 0.00000 0.00000 0.00000 + H -0.26030 -0.34936 0.01540 -0.00048 -0.00465 -0.00167 755.63917 -609.00741 -157.32431 0.19365 0.00000 0.00000 0.00000 +3 +time= 97.000 (fs) Energy= -17.47621 (Hartree) Temperature= 53.116 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.18654 0.57522 0.28452 -0.01738 -0.01485 0.01596 -141.65108 285.26249 -208.32664 -0.40100 0.00000 0.00000 0.00000 + H 0.43084 0.95636 -0.31975 0.01710 0.00997 -0.01707 93.72515 750.50794 -321.95781 0.21171 0.00000 0.00000 0.00000 + H -0.25534 -0.35786 0.01584 0.00071 0.00452 0.00045 495.59320 -849.58633 44.38148 0.18928 0.00000 0.00000 0.00000 +3 +time= 98.000 (fs) Energy= -17.47665 (Hartree) Temperature= 94.374 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.19130 0.57586 0.28580 -0.00618 -0.01263 0.00307 -475.75921 63.46128 127.23835 -0.39093 0.00000 0.00000 0.00000 + H 0.43727 0.96700 -0.32836 0.00471 0.00148 -0.00526 642.48842 1064.31030 -860.87669 0.20282 0.00000 0.00000 0.00000 + H -0.25297 -0.36574 0.01945 0.00167 0.01075 0.00149 237.39195 -788.03604 360.53469 0.18811 0.00000 0.00000 0.00000 +3 +time= 99.000 (fs) Energy= -17.47648 (Hartree) Temperature= 158.733 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.19802 0.57402 0.28864 0.00628 -0.00489 -0.00922 -671.86364 -183.13902 284.75542 -0.38282 0.00000 0.00000 0.00000 + H 0.44410 0.97626 -0.33787 -0.00832 -0.00728 0.00723 683.15953 926.38005 -951.15178 0.19281 0.00000 0.00000 0.00000 + H -0.25164 -0.37029 0.02535 0.00209 0.01178 0.00121 132.83669 -454.99969 590.09397 0.19001 0.00000 0.00000 0.00000 +3 +time= 100.000 (fs) Energy= -17.47604 (Hartree) Temperature= 138.889 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.20454 0.57072 0.29078 0.01407 0.00447 -0.01558 -652.36522 -330.60956 213.56558 -0.38013 0.00000 0.00000 0.00000 + H 0.44682 0.98068 -0.34413 -0.01620 -0.01240 0.01486 272.80474 441.63576 -625.87295 0.18625 0.00000 0.00000 0.00000 + H -0.24929 -0.37030 0.03154 0.00191 0.00758 -0.00013 235.18491 -1.17740 618.84575 0.19388 0.00000 0.00000 0.00000 +3 +time= 101.000 (fs) Energy= -17.47604 (Hartree) Temperature= 75.227 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.20906 0.56754 0.29058 0.01532 0.01230 -0.01474 -451.65771 -317.71134 -20.35971 -0.38319 0.00000 0.00000 0.00000 + H 0.44318 0.97904 -0.34480 -0.01701 -0.01250 0.01580 -364.38034 -164.34560 -66.80655 0.18499 0.00000 0.00000 0.00000 + H -0.24439 -0.36654 0.03594 0.00127 -0.00009 -0.00189 489.88602 376.21737 440.03088 0.19820 0.00000 0.00000 0.00000 +3 +time= 102.000 (fs) Energy= -17.47649 (Hartree) Temperature= 63.394 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.21082 0.56605 0.28764 0.00974 0.01492 -0.00754 -176.10341 -148.65697 -294.05909 -0.39062 0.00000 0.00000 0.00000 + H 0.43351 0.97259 -0.33984 -0.01058 -0.00753 0.00985 -967.54343 -644.52224 496.02504 0.18961 0.00000 0.00000 0.00000 + H -0.23652 -0.36146 0.03725 0.00043 -0.00769 -0.00318 787.02483 507.22977 131.65793 0.20101 0.00000 0.00000 0.00000 +3 +time= 103.000 (fs) Energy= -17.47671 (Hartree) Temperature= 108.901 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.21032 0.56714 0.28280 -0.00197 0.00936 0.00412 49.33376 108.70453 -483.50145 -0.40002 0.00000 0.00000 0.00000 + H 0.42064 0.96460 -0.33156 0.00182 0.00147 -0.00185 -1286.62202 -799.33932 828.23916 0.19945 0.00000 0.00000 0.00000 + H -0.22643 -0.35802 0.03548 -0.00038 -0.01115 -0.00312 1009.50437 344.25579 -177.50793 0.20058 0.00000 0.00000 0.00000 +3 +time= 104.000 (fs) Energy= -17.47628 (Hartree) Temperature= 121.656 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.20926 0.57040 0.27788 -0.01472 -0.00265 0.01544 105.86790 326.31026 -491.73881 -0.40762 0.00000 0.00000 0.00000 + H 0.40938 0.95926 -0.32426 0.01516 0.01089 -0.01451 -1126.17338 -533.35578 729.42533 0.21057 0.00000 0.00000 0.00000 + H -0.21581 -0.35813 0.03209 -0.00093 -0.00860 -0.00161 1061.76073 -11.29659 -339.23264 0.19705 0.00000 0.00000 0.00000 +3 +time= 105.000 (fs) Energy= -17.47596 (Hartree) Temperature= 65.726 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.20991 0.57412 0.27500 -0.02004 -0.01323 0.01858 -65.00672 371.77454 -288.79158 -0.40881 0.00000 0.00000 0.00000 + H 0.40440 0.95988 -0.32246 0.02059 0.01475 -0.01967 -497.59339 61.79165 180.41282 0.21592 0.00000 0.00000 0.00000 + H -0.20683 -0.36189 0.02955 -0.00115 -0.00191 0.00050 898.31526 -375.17603 -253.07745 0.19288 0.00000 0.00000 0.00000 +3 +time= 106.000 (fs) Energy= -17.47641 (Hartree) Temperature= 62.268 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.21382 0.57623 0.27534 -0.01314 -0.01547 0.00996 -390.93888 210.92789 34.28040 -0.40236 0.00000 0.00000 0.00000 + H 0.40702 0.96662 -0.32759 0.01351 0.01012 -0.01286 261.37899 674.20856 -513.34828 0.21160 0.00000 0.00000 0.00000 + H -0.20096 -0.36771 0.03001 -0.00107 0.00501 0.00214 587.05310 -582.92296 46.02936 0.19076 0.00000 0.00000 0.00000 +3 +time= 107.000 (fs) Energy= -17.47674 (Hartree) Temperature= 155.265 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.22065 0.57568 0.27823 0.00035 -0.01018 -0.00404 -682.69999 -55.48249 288.80429 -0.39296 0.00000 0.00000 0.00000 + H 0.41388 0.97621 -0.33670 -0.00034 0.00086 0.00040 686.24396 959.03545 -911.01626 0.20145 0.00000 0.00000 0.00000 + H -0.19801 -0.37321 0.03388 -0.00083 0.00900 0.00273 294.13815 -549.41995 386.70182 0.19152 0.00000 0.00000 0.00000 +3 +time= 108.000 (fs) Energy= -17.47637 (Hartree) Temperature= 197.246 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.22840 0.57285 0.28150 0.01212 -0.00170 -0.01511 -775.15167 -282.21608 327.00300 -0.38628 0.00000 0.00000 0.00000 + H 0.41976 0.98432 -0.34497 -0.01236 -0.00725 0.01186 588.37275 811.11667 -826.58064 0.19191 0.00000 0.00000 0.00000 + H -0.19629 -0.37617 0.03974 -0.00057 0.00865 0.00225 172.29556 -296.57207 585.73083 0.19438 0.00000 0.00000 0.00000 +3 +time= 109.000 (fs) Energy= -17.47596 (Hartree) Temperature= 130.195 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23477 0.56909 0.28288 0.01774 0.00652 -0.01942 -636.60679 -376.87572 138.82463 -0.38476 0.00000 0.00000 0.00000 + H 0.42069 0.98802 -0.34865 -0.01815 -0.01115 0.01734 93.16155 369.25601 -368.59446 0.18672 0.00000 0.00000 0.00000 + H -0.19371 -0.37573 0.04545 -0.00036 0.00432 0.00103 257.61853 44.42144 570.62461 0.19804 0.00000 0.00000 0.00000 +3 +time= 110.000 (fs) Energy= -17.47615 (Hartree) Temperature= 65.793 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23824 0.56591 0.28108 0.01615 0.01175 -0.01647 -347.13120 -317.69642 -180.50231 -0.38829 0.00000 0.00000 0.00000 + H 0.41515 0.98666 -0.34623 -0.01661 -0.00999 0.01584 -553.96673 -135.85343 241.94729 0.18723 0.00000 0.00000 0.00000 + H -0.18886 -0.37272 0.04923 -0.00025 -0.00210 -0.00037 485.98608 300.82942 378.26719 0.20106 0.00000 0.00000 0.00000 +3 +time= 111.000 (fs) Energy= -17.47667 (Hartree) Temperature= 94.558 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23856 0.56452 0.27607 0.00743 0.01109 -0.00727 -31.97997 -138.77128 -501.21320 -0.39559 0.00000 0.00000 0.00000 + H 0.40420 0.98186 -0.33856 -0.00788 -0.00387 0.00755 -1095.53027 -479.97232 767.57109 0.19367 0.00000 0.00000 0.00000 + H -0.18136 -0.36927 0.05029 -0.00028 -0.00752 -0.00125 749.63321 345.09830 105.87505 0.20192 0.00000 0.00000 0.00000 +3 +time= 112.000 (fs) Energy= -17.47671 (Hartree) Temperature= 163.251 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23679 0.56525 0.26906 -0.00629 0.00307 0.00603 176.81946 73.17549 -700.22055 -0.40427 0.00000 0.00000 0.00000 + H 0.39133 0.97697 -0.32878 0.00594 0.00567 -0.00554 -1286.69487 -488.49003 977.56510 0.20449 0.00000 0.00000 0.00000 + H -0.17203 -0.36770 0.04911 -0.00047 -0.00901 -0.00117 932.80005 157.24481 -117.17873 0.19978 0.00000 0.00000 0.00000 +3 +time= 113.000 (fs) Energy= -17.47614 (Hartree) Temperature= 146.980 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23508 0.56719 0.26220 -0.01842 -0.00850 0.01717 170.90474 193.28393 -686.12090 -0.41005 0.00000 0.00000 0.00000 + H 0.38165 0.97603 -0.32168 0.01828 0.01399 -0.01717 -968.00048 -94.54208 710.85423 0.21436 0.00000 0.00000 0.00000 + H -0.16267 -0.36941 0.04742 -0.00069 -0.00586 -0.00035 935.90776 -171.60059 -168.99270 0.19569 0.00000 0.00000 0.00000 +3 +time= 114.000 (fs) Energy= -17.47605 (Hartree) Temperature= 63.613 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23579 0.56846 0.25769 -0.02023 -0.01490 0.01821 -71.07185 127.18094 -451.53473 -0.40836 0.00000 0.00000 0.00000 + H 0.37925 0.98163 -0.32115 0.02011 0.01474 -0.01889 -240.30267 559.97262 52.29488 0.21613 0.00000 0.00000 0.00000 + H -0.15537 -0.37435 0.04743 -0.00071 -0.00010 0.00052 729.70530 -493.94223 0.58775 0.19223 0.00000 0.00000 0.00000 +3 +time= 115.000 (fs) Energy= -17.47665 (Hartree) Temperature= 78.069 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24005 0.56749 0.25647 -0.01013 -0.01223 0.00845 -425.74792 -97.08665 -121.61686 -0.39961 0.00000 0.00000 0.00000 + H 0.38395 0.99274 -0.32717 0.00989 0.00675 -0.00940 470.39340 1111.48228 -601.89565 0.20837 0.00000 0.00000 0.00000 + H -0.15122 -0.38108 0.05045 -0.00042 0.00519 0.00086 415.42426 -672.67906 302.34325 0.19124 0.00000 0.00000 0.00000 +3 +time= 116.000 (fs) Energy= -17.47679 (Hartree) Temperature= 175.883 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24691 0.56407 0.25758 0.00379 -0.00381 -0.00436 -686.02751 -341.90367 110.30293 -0.38961 0.00000 0.00000 0.00000 + H 0.39134 1.00516 -0.33575 -0.00434 -0.00426 0.00372 738.41101 1241.41228 -857.68181 0.19696 0.00000 0.00000 0.00000 + H -0.14946 -0.38728 0.05597 0.00012 0.00770 0.00052 176.16956 -619.67899 551.72903 0.19266 0.00000 0.00000 0.00000 +3 +time= 117.000 (fs) Energy= -17.47625 (Hartree) Temperature= 189.532 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.25411 0.55932 0.25886 0.01391 0.00549 -0.01316 -719.76636 -474.93141 128.92367 -0.38343 0.00000 0.00000 0.00000 + H 0.39619 1.01432 -0.34215 -0.01475 -0.01244 0.01323 485.79836 916.11484 -640.65442 0.18810 0.00000 0.00000 0.00000 + H -0.14803 -0.39084 0.06208 0.00077 0.00668 -0.00030 143.23871 -356.21333 611.33166 0.19534 0.00000 0.00000 0.00000 +3 +time= 118.000 (fs) Energy= -17.47594 (Hartree) Temperature= 110.581 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.25950 0.55489 0.25841 0.01707 0.01214 -0.01526 -539.21426 -443.02685 -45.43428 -0.38271 0.00000 0.00000 0.00000 + H 0.39518 1.01754 -0.34335 -0.01820 -0.01524 0.01635 -101.67508 322.51893 -119.18791 0.18466 0.00000 0.00000 0.00000 + H -0.14483 -0.39092 0.06675 0.00136 0.00284 -0.00127 319.59662 -8.23217 466.35342 0.19805 0.00000 0.00000 0.00000 +3 +time= 119.000 (fs) Energy= -17.47633 (Hartree) Temperature= 67.773 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26199 0.55221 0.25531 0.01291 0.01385 -0.01074 -248.75377 -268.18090 -310.01264 -0.38708 0.00000 0.00000 0.00000 + H 0.38754 1.01468 -0.33863 -0.01415 -0.01206 0.01264 -763.91414 -286.51965 471.22214 0.18744 0.00000 0.00000 0.00000 + H -0.13862 -0.38819 0.06864 0.00171 -0.00200 -0.00195 620.72088 272.68834 189.35112 0.19964 0.00000 0.00000 0.00000 +3 +time= 120.000 (fs) Energy= -17.47683 (Hartree) Temperature= 114.387 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26179 0.55197 0.24988 0.00191 0.00851 -0.00045 19.50125 -23.94651 -542.52316 -0.39528 0.00000 0.00000 0.00000 + H 0.37514 1.00792 -0.32969 -0.00312 -0.00334 0.00264 -1239.69291 -675.95050 894.89921 0.19614 0.00000 0.00000 0.00000 + H -0.12936 -0.38441 0.06759 0.00162 -0.00546 -0.00201 926.05221 378.77250 -105.15372 0.19913 0.00000 0.00000 0.00000 +3 +time= 121.000 (fs) Energy= -17.47657 (Hartree) Temperature= 154.516 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26043 0.55373 0.24358 -0.01219 -0.00274 0.01241 136.68340 175.91407 -630.41137 -0.40455 0.00000 0.00000 0.00000 + H 0.36226 1.00130 -0.32033 0.01150 0.00823 -0.01054 -1288.56441 -662.29208 935.58010 0.20801 0.00000 0.00000 0.00000 + H -0.11825 -0.38153 0.06466 0.00105 -0.00586 -0.00139 1110.97762 287.97278 -293.45331 0.19654 0.00000 0.00000 0.00000 +3 +time= 122.000 (fs) Energy= -17.47596 (Hartree) Temperature= 93.167 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26025 0.55586 0.23856 -0.02120 -0.01322 0.02048 17.48306 213.83707 -502.15582 -0.40977 0.00000 0.00000 0.00000 + H 0.35416 0.99924 -0.31534 0.02132 0.01609 -0.01930 -809.49590 -205.11623 499.16033 0.21627 0.00000 0.00000 0.00000 + H -0.10749 -0.38101 0.06186 0.00024 -0.00329 -0.00044 1075.95361 51.58381 -279.50432 0.19350 0.00000 0.00000 0.00000 +3 +time= 123.000 (fs) Energy= -17.47619 (Hartree) Temperature= 41.957 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26332 0.55639 0.23666 -0.01737 -0.01501 0.01700 -307.23057 52.56480 -189.64337 -0.40678 0.00000 0.00000 0.00000 + H 0.35392 1.00398 -0.31747 0.01833 0.01408 -0.01654 -24.46999 473.29555 -213.51318 0.21467 0.00000 0.00000 0.00000 + H -0.09926 -0.38325 0.06122 -0.00044 0.00060 0.00034 823.47916 -224.10115 -63.56817 0.19211 0.00000 0.00000 0.00000 +3 +time= 124.000 (fs) Energy= -17.47681 (Hartree) Temperature= 137.740 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26993 0.55430 0.23813 -0.00344 -0.00814 0.00471 -660.43679 -208.84413 146.48943 -0.39790 0.00000 0.00000 0.00000 + H 0.35962 1.01354 -0.32504 0.00509 0.00406 -0.00465 570.49634 956.74338 -756.78252 0.20486 0.00000 0.00000 0.00000 + H -0.09431 -0.38729 0.06347 -0.00077 0.00385 0.00069 494.53558 -404.13338 224.34194 0.19304 0.00000 0.00000 0.00000 +3 +time= 125.000 (fs) Energy= -17.47665 (Hartree) Temperature= 240.906 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.27828 0.55020 0.24136 0.01078 0.00145 -0.00786 -835.61152 -410.42389 323.25473 -0.38935 0.00000 0.00000 0.00000 + H 0.36605 1.02338 -0.33339 -0.00891 -0.00669 0.00786 642.96579 983.83662 -834.91763 0.19399 0.00000 0.00000 0.00000 + H -0.09153 -0.39117 0.06756 -0.00076 0.00515 0.00064 278.80963 -387.46501 408.81495 0.19536 0.00000 0.00000 0.00000 +3 +time= 126.000 (fs) Energy= -17.47604 (Hartree) Temperature= 193.572 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28580 0.54563 0.24406 0.01911 0.00907 -0.01518 -752.01957 -456.41346 270.43860 -0.38508 0.00000 0.00000 0.00000 + H 0.36843 1.02944 -0.33825 -0.01734 -0.01312 0.01536 237.37419 605.51633 -486.33750 0.18720 0.00000 0.00000 0.00000 + H -0.08878 -0.39300 0.07158 -0.00052 0.00416 0.00037 274.57039 -183.28867 402.07674 0.19787 0.00000 0.00000 0.00000 +3 +time= 127.000 (fs) Energy= -17.47594 (Hartree) Temperature= 79.502 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29051 0.54216 0.24449 0.01985 0.01233 -0.01588 -470.28195 -347.58979 42.56922 -0.38589 0.00000 0.00000 0.00000 + H 0.36429 1.02983 -0.33745 -0.01839 -0.01363 0.01628 -413.05801 38.77782 80.66948 0.18626 0.00000 0.00000 0.00000 + H -0.08426 -0.39200 0.07389 -0.00023 0.00149 0.00011 452.16955 100.55410 231.18833 0.19963 0.00000 0.00000 0.00000 +3 +time= 128.000 (fs) Energy= -17.47649 (Hartree) Temperature= 52.154 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29168 0.54070 0.24200 0.01332 0.00995 -0.01000 -116.84152 -145.78098 -248.76163 -0.39130 0.00000 0.00000 0.00000 + H 0.35384 1.02511 -0.33112 -0.01196 -0.00808 0.01055 -1045.19616 -471.72568 632.32039 0.19146 0.00000 0.00000 0.00000 + H -0.07712 -0.38865 0.07376 -0.00011 -0.00165 0.00005 713.75764 334.51770 -13.36001 0.19984 0.00000 0.00000 0.00000 +3 +time= 129.000 (fs) Energy= -17.47681 (Hartree) Temperature= 116.688 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28996 0.54125 0.23718 0.00075 0.00139 0.00132 171.76918 55.08240 -482.24483 -0.40003 0.00000 0.00000 0.00000 + H 0.33978 1.01808 -0.32172 0.00079 0.00259 -0.00081 -1405.82231 -702.78228 939.90770 0.20182 0.00000 0.00000 0.00000 + H -0.06776 -0.38445 0.07153 -0.00029 -0.00384 0.00029 936.54060 419.97894 -222.35385 0.19821 0.00000 0.00000 0.00000 +3 +time= 130.000 (fs) Energy= -17.47628 (Hartree) Temperature= 135.684 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28721 0.54271 0.23169 -0.01291 -0.00998 0.01360 274.50889 145.51169 -549.33792 -0.40869 0.00000 0.00000 0.00000 + H 0.32693 1.01317 -0.31356 0.01492 0.01428 -0.01341 -1285.78781 -491.46431 816.56044 0.21320 0.00000 0.00000 0.00000 + H -0.05772 -0.38130 0.06862 -0.00069 -0.00418 0.00070 1003.65031 314.91047 -291.46928 0.19549 0.00000 0.00000 0.00000 +3 +time= 131.000 (fs) Energy= -17.47583 (Hartree) Temperature= 55.365 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28588 0.54318 0.22771 -0.01885 -0.01653 0.01896 133.00630 47.76085 -397.70551 -0.41164 0.00000 0.00000 0.00000 + H 0.32020 1.01460 -0.31104 0.02115 0.01936 -0.01900 -672.99811 142.94095 252.19302 0.21821 0.00000 0.00000 0.00000 + H -0.04924 -0.38090 0.06700 -0.00104 -0.00272 0.00096 847.89587 40.36335 -161.33284 0.19344 0.00000 0.00000 0.00000 +3 +time= 132.000 (fs) Energy= -17.47635 (Hartree) Temperature= 36.545 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28766 0.54110 0.22677 -0.01192 -0.01282 0.01299 -177.56821 -208.03756 -94.16513 -0.40605 0.00000 0.00000 0.00000 + H 0.32116 1.02349 -0.31556 0.01427 0.01329 -0.01287 96.74527 889.88234 -452.54450 0.21270 0.00000 0.00000 0.00000 + H -0.04399 -0.38390 0.06817 -0.00103 -0.00033 0.00087 525.30430 -299.70102 116.50970 0.19335 0.00000 0.00000 0.00000 +3 +time= 133.000 (fs) Energy= -17.47683 (Hartree) Temperature= 144.232 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29225 0.53636 0.22863 0.00171 -0.00232 0.00084 -459.07936 -474.22651 185.87046 -0.39603 0.00000 0.00000 0.00000 + H 0.32651 1.03665 -0.32418 0.00024 0.00071 -0.00029 534.39295 1315.53734 -861.75851 0.20109 0.00000 0.00000 0.00000 + H -0.04189 -0.38934 0.07201 -0.00065 0.00188 0.00044 209.72991 -544.60272 383.82287 0.19494 0.00000 0.00000 0.00000 +3 +time= 134.000 (fs) Energy= -17.47642 (Hartree) Temperature= 196.053 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29765 0.53037 0.23151 0.01299 0.00781 -0.00952 -540.32348 -599.11074 288.73927 -0.38757 0.00000 0.00000 0.00000 + H 0.33091 1.04894 -0.33209 -0.01182 -0.01061 0.01061 439.80410 1228.57629 -790.99995 0.19062 0.00000 0.00000 0.00000 + H -0.04118 -0.39508 0.07691 -0.00006 0.00312 -0.00013 71.08455 -573.92879 490.47478 0.19695 0.00000 0.00000 0.00000 +3 +time= 135.000 (fs) Energy= -17.47587 (Hartree) Temperature= 115.333 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30159 0.52502 0.23338 0.01786 0.01373 -0.01426 -394.30800 -534.50071 186.51880 -0.38356 0.00000 0.00000 0.00000 + H 0.33037 1.05635 -0.33565 -0.01751 -0.01645 0.01583 -53.62440 741.62578 -356.07248 0.18525 0.00000 0.00000 0.00000 + H -0.03961 -0.39893 0.08088 0.00055 0.00312 -0.00064 156.79008 -384.80295 396.45249 0.19831 0.00000 0.00000 0.00000 +3 +time= 136.000 (fs) Energy= -17.47601 (Hartree) Temperature= 35.943 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30267 0.52174 0.23292 0.01572 0.01383 -0.01259 -107.75639 -328.60621 -46.31095 -0.38449 0.00000 0.00000 0.00000 + H 0.32339 1.05724 -0.33345 -0.01595 -0.01559 0.01450 -698.32850 89.01255 220.37929 0.18605 0.00000 0.00000 0.00000 + H -0.03560 -0.39967 0.08250 0.00099 0.00210 -0.00093 401.01063 -73.91739 161.94740 0.19844 0.00000 0.00000 0.00000 +3 +time= 137.000 (fs) Energy= -17.47664 (Hartree) Temperature= 66.113 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30073 0.52098 0.22994 0.00721 0.00779 -0.00483 194.13004 -76.11244 -297.69813 -0.39009 0.00000 0.00000 0.00000 + H 0.31097 1.05250 -0.32638 -0.00739 -0.00801 0.00678 -1242.04788 -474.16741 706.93982 0.19293 0.00000 0.00000 0.00000 + H -0.02869 -0.39733 0.08138 0.00118 0.00057 -0.00094 691.24302 233.94394 -111.30611 0.19716 0.00000 0.00000 0.00000 +3 +time= 138.000 (fs) Energy= -17.47672 (Hartree) Temperature= 138.949 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29686 0.52210 0.22541 -0.00606 -0.00338 0.00746 387.22786 112.18174 -452.70849 -0.39902 0.00000 0.00000 0.00000 + H 0.29646 1.04540 -0.31753 0.00616 0.00458 -0.00564 -1450.54891 -709.79543 885.05089 0.20415 0.00000 0.00000 0.00000 + H -0.01964 -0.39312 0.07825 0.00111 -0.00088 -0.00074 904.70171 420.52025 -313.28419 0.19487 0.00000 0.00000 0.00000 +3 +time= 139.000 (fs) Energy= -17.47604 (Hartree) Temperature= 111.914 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29316 0.52344 0.22125 -0.01788 -0.01411 0.01862 370.35208 133.64010 -415.78995 -0.40713 0.00000 0.00000 0.00000 + H 0.28482 1.04083 -0.31148 0.01836 0.01625 -0.01698 -1163.83100 -457.44626 604.61824 0.21429 0.00000 0.00000 0.00000 + H -0.01022 -0.38908 0.07472 0.00095 -0.00178 -0.00051 942.57052 404.11978 -352.57432 0.19284 0.00000 0.00000 0.00000 +3 +time= 140.000 (fs) Energy= -17.47587 (Hartree) Temperature= 22.111 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29193 0.52297 0.21961 -0.01974 -0.01610 0.02051 122.57242 -46.66527 -164.40702 -0.40856 0.00000 0.00000 0.00000 + H 0.28008 1.04283 -0.31203 0.02028 0.01839 -0.01893 -474.24014 200.23184 -55.08167 0.21602 0.00000 0.00000 0.00000 + H -0.00247 -0.38734 0.07271 0.00091 -0.00188 -0.00044 775.07847 174.62007 -201.18271 0.19254 0.00000 0.00000 0.00000 +3 +time= 141.000 (fs) Energy= -17.47656 (Hartree) Temperature= 64.564 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29430 0.51966 0.22154 -0.01001 -0.00759 0.01141 -236.73782 -331.24939 193.01776 -0.40213 0.00000 0.00000 0.00000 + H 0.28212 1.05148 -0.31914 0.01036 0.00907 -0.00976 203.83371 864.69352 -710.62089 0.20785 0.00000 0.00000 0.00000 + H 0.00253 -0.38893 0.07325 0.00100 -0.00117 -0.00057 499.26005 -158.97016 53.32561 0.19428 0.00000 0.00000 0.00000 +3 +time= 142.000 (fs) Energy= -17.47678 (Hartree) Temperature= 199.836 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29935 0.51427 0.22621 0.00349 0.00448 -0.00136 -505.03506 -539.08007 466.99145 -0.39305 0.00000 0.00000 0.00000 + H 0.28668 1.06270 -0.32883 -0.00338 -0.00433 0.00323 455.97115 1122.16916 -969.09967 0.19619 0.00000 0.00000 0.00000 + H 0.00543 -0.39298 0.07572 0.00102 0.00014 -0.00073 290.27607 -405.65973 247.28146 0.19686 0.00000 0.00000 0.00000 +3 +time= 143.000 (fs) Energy= -17.47623 (Hartree) Temperature= 213.851 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30487 0.50876 0.23154 0.01319 0.01274 -0.01113 -551.85995 -550.96340 533.14845 -0.38640 0.00000 0.00000 0.00000 + H 0.28882 1.07149 -0.33640 -0.01336 -0.01424 0.01287 214.54133 878.78078 -757.16761 0.18759 0.00000 0.00000 0.00000 + H 0.00809 -0.39727 0.07836 0.00079 0.00166 -0.00071 265.54153 -428.83744 264.17352 0.19881 0.00000 0.00000 0.00000 +3 +time= 144.000 (fs) Energy= -17.47585 (Hartree) Temperature= 103.277 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30874 0.50495 0.23550 0.01684 0.01487 -0.01500 -387.82322 -380.40089 396.00250 -0.38419 0.00000 0.00000 0.00000 + H 0.28553 1.07455 -0.33882 -0.01684 -0.01758 0.01637 -329.49679 306.39236 -242.15151 0.18476 0.00000 0.00000 0.00000 + H 0.01226 -0.39946 0.07947 0.00026 0.00280 -0.00043 417.82595 -218.59862 110.69442 0.19943 0.00000 0.00000 0.00000 +3 +time= 145.000 (fs) Energy= -17.47622 (Hartree) Temperature= 31.244 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30982 0.50372 0.23693 0.01417 0.01082 -0.01248 -107.23605 -122.73797 142.61710 -0.38683 0.00000 0.00000 0.00000 + H 0.27619 1.07106 -0.33540 -0.01358 -0.01379 0.01328 -934.33066 -348.99969 342.39698 0.18815 0.00000 0.00000 0.00000 + H 0.01882 -0.39816 0.07815 -0.00040 0.00304 0.00008 655.19248 129.45809 -131.88348 0.19869 0.00000 0.00000 0.00000 +3 +time= 146.000 (fs) Energy= -17.47679 (Hartree) Temperature= 69.061 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30808 0.50480 0.23580 0.00547 0.00132 -0.00374 173.73668 107.84850 -112.85037 -0.39411 0.00000 0.00000 0.00000 + H 0.26250 1.06274 -0.32774 -0.00418 -0.00337 0.00399 -1368.62181 -831.96816 765.69649 0.19716 0.00000 0.00000 0.00000 + H 0.02751 -0.39341 0.07456 -0.00098 0.00211 0.00067 869.59028 475.10967 -358.38335 0.19696 0.00000 0.00000 0.00000 +3 +time= 147.000 (fs) Energy= -17.47660 (Hartree) Temperature= 116.768 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30468 0.50685 0.23325 -0.00654 -0.01064 0.00866 340.11427 204.91509 -254.66218 -0.40410 0.00000 0.00000 0.00000 + H 0.24820 1.05368 -0.31956 0.00846 0.01066 -0.00882 -1429.93466 -906.09354 817.62124 0.20900 0.00000 0.00000 0.00000 + H 0.03717 -0.38670 0.06987 -0.00124 0.00016 0.00116 965.95811 671.11755 -469.63897 0.19510 0.00000 0.00000 0.00000 +3 +time= 148.000 (fs) Energy= -17.47593 (Hartree) Temperature= 67.560 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30159 0.50785 0.23129 -0.01531 -0.01851 0.01777 308.35882 99.47372 -195.90872 -0.41164 0.00000 0.00000 0.00000 + H 0.23785 1.04912 -0.31557 0.01731 0.02081 -0.01810 -1035.23167 -456.46870 399.78912 0.21720 0.00000 0.00000 0.00000 + H 0.04600 -0.38066 0.06591 -0.00102 -0.00215 0.00132 883.00551 603.79984 -395.96080 0.19444 0.00000 0.00000 0.00000 +3 +time= 149.000 (fs) Energy= -17.47607 (Hartree) Temperature= 21.065 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30072 0.50602 0.23186 -0.01392 -0.01529 0.01633 87.62120 -183.04672 56.25176 -0.41133 0.00000 0.00000 0.00000 + H 0.23413 1.05252 -0.31866 0.01538 0.01928 -0.01641 -371.39504 340.70596 -309.27536 0.21549 0.00000 0.00000 0.00000 + H 0.05244 -0.37796 0.06442 -0.00040 -0.00385 0.00106 644.36407 270.38933 -149.12118 0.19584 0.00000 0.00000 0.00000 +3 +time= 150.000 (fs) Energy= -17.47674 (Hartree) Temperature= 114.622 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30258 0.50110 0.23549 -0.00391 -0.00324 0.00551 -186.54503 -491.23035 362.92994 -0.40380 0.00000 0.00000 0.00000 + H 0.23552 1.06279 -0.32742 0.00450 0.00735 -0.00513 138.25457 1027.14546 -876.08594 0.20525 0.00000 0.00000 0.00000 + H 0.05622 -0.37978 0.06586 0.00024 -0.00405 0.00057 377.40760 -182.14928 144.15126 0.19856 0.00000 0.00000 0.00000 +3 +time= 151.000 (fs) Energy= -17.47669 (Hartree) Temperature= 216.676 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30600 0.49466 0.24091 0.00731 0.00881 -0.00693 -341.40846 -644.29174 541.99707 -0.39451 0.00000 0.00000 0.00000 + H 0.23756 1.07524 -0.33723 -0.00719 -0.00641 0.00749 204.38291 1245.04651 -981.25381 0.19373 0.00000 0.00000 0.00000 + H 0.05855 -0.38504 0.06905 0.00042 -0.00249 0.00016 233.55236 -525.64251 319.41393 0.20078 0.00000 0.00000 0.00000 +3 +time= 152.000 (fs) Energy= -17.47610 (Hartree) Temperature= 169.260 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30896 0.48892 0.24595 0.01450 0.01507 -0.01503 -296.66140 -573.92686 504.59299 -0.38774 0.00000 0.00000 0.00000 + H 0.23620 1.08498 -0.34363 -0.01423 -0.01550 0.01546 -135.91128 973.69740 -639.46675 0.18643 0.00000 0.00000 0.00000 + H 0.06124 -0.39107 0.07206 0.00001 0.00024 0.00005 268.14680 -603.69754 300.21667 0.20131 0.00000 0.00000 0.00000 +3 +time= 153.000 (fs) Energy= -17.47592 (Hartree) Temperature= 57.354 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30983 0.48550 0.24881 0.01616 0.01435 -0.01666 -86.44348 -342.69384 285.57845 -0.38524 0.00000 0.00000 0.00000 + H 0.22945 1.08896 -0.34421 -0.01518 -0.01759 0.01688 -675.51367 398.19293 -58.22679 0.18516 0.00000 0.00000 0.00000 + H 0.06553 -0.39512 0.07329 -0.00073 0.00293 0.00023 429.76236 -404.46954 122.99294 0.20009 0.00000 0.00000 0.00000 +3 +time= 154.000 (fs) Energy= -17.47644 (Hartree) Temperature= 38.430 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30785 0.48479 0.24868 0.01190 0.00765 -0.01157 197.76609 -70.41250 -12.56727 -0.38768 0.00000 0.00000 0.00000 + H 0.21752 1.08661 -0.33901 -0.01016 -0.01229 0.01156 -1192.44949 -235.31569 519.55801 0.18991 0.00000 0.00000 0.00000 + H 0.07177 -0.39539 0.07209 -0.00134 0.00438 0.00049 623.86590 -27.63923 -119.31607 0.19777 0.00000 0.00000 0.00000 +3 +time= 155.000 (fs) Energy= -17.47687 (Hartree) Temperature= 118.393 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.30337 0.48603 0.24600 0.00235 -0.00365 -0.00037 448.38288 124.21009 -268.39695 -0.39485 0.00000 0.00000 0.00000 + H 0.20267 1.07996 -0.33040 -0.00020 -0.00042 0.00031 -1485.20706 -665.35349 861.36238 0.19965 0.00000 0.00000 0.00000 + H 0.07942 -0.39177 0.06887 -0.00140 0.00387 0.00062 765.33217 362.65791 -322.34163 0.19521 0.00000 0.00000 0.00000 +3 +time= 156.000 (fs) Energy= -17.47647 (Hartree) Temperature= 155.672 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29775 0.48748 0.24235 -0.00926 -0.01535 0.01318 561.52773 145.01437 -364.60290 -0.40414 0.00000 0.00000 0.00000 + H 0.18866 1.07345 -0.32267 0.01108 0.01374 -0.01293 -1400.73430 -650.73586 772.79887 0.21059 0.00000 0.00000 0.00000 + H 0.08733 -0.38588 0.06491 -0.00065 0.00147 0.00041 790.79643 588.42512 -395.37493 0.19355 0.00000 0.00000 0.00000 +3 +time= 157.000 (fs) Energy= -17.47594 (Hartree) Temperature= 83.203 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29302 0.48701 0.24006 -0.01609 -0.01938 0.02092 473.60348 -47.66051 -229.03298 -0.40970 0.00000 0.00000 0.00000 + H 0.17934 1.07228 -0.32046 0.01671 0.02120 -0.01993 -932.58716 -117.33582 220.81382 0.21577 0.00000 0.00000 0.00000 + H 0.09415 -0.38070 0.06201 0.00082 -0.00192 -0.00026 681.41899 517.92045 -290.70323 0.19393 0.00000 0.00000 0.00000 +3 +time= 158.000 (fs) Energy= -17.47633 (Hartree) Temperature= 56.856 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29081 0.48327 0.24100 -0.01337 -0.01098 0.01691 220.64414 -374.05108 93.71728 -0.40706 0.00000 0.00000 0.00000 + H 0.17599 1.07889 -0.32560 0.01232 0.01549 -0.01492 -334.97139 661.53426 -513.91074 0.21067 0.00000 0.00000 0.00000 + H 0.09911 -0.37912 0.06144 0.00247 -0.00467 -0.00122 496.55127 158.72823 -56.71372 0.19639 0.00000 0.00000 0.00000 +3 +time= 159.000 (fs) Energy= -17.47686 (Hartree) Temperature= 163.669 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29137 0.47686 0.24532 -0.00407 0.00373 0.00480 -56.15031 -640.70449 432.34988 -0.39847 0.00000 0.00000 0.00000 + H 0.17613 1.09083 -0.33535 0.00201 0.00113 -0.00221 14.30203 1193.86440 -974.16338 0.19920 0.00000 0.00000 0.00000 + H 0.10272 -0.38213 0.06302 0.00343 -0.00512 -0.00202 361.16895 -301.10822 157.77407 0.19927 0.00000 0.00000 0.00000 +3 +time= 160.000 (fs) Energy= -17.47658 (Hartree) Temperature= 227.326 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29349 0.47002 0.25142 0.00528 0.01489 -0.00698 -211.41136 -683.51307 610.10772 -0.38942 0.00000 0.00000 0.00000 + H 0.17563 1.10282 -0.34464 -0.00717 -0.01242 0.00965 -50.44084 1199.07247 -929.00719 0.18882 0.00000 0.00000 0.00000 + H 0.10639 -0.38816 0.06514 0.00304 -0.00273 -0.00221 366.20907 -603.64487 212.56780 0.20060 0.00000 0.00000 0.00000 +3 +time= 161.000 (fs) Energy= -17.47604 (Hartree) Temperature= 149.866 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29542 0.46510 0.25711 0.01136 0.01786 -0.01400 -193.37551 -492.55403 568.58711 -0.38352 0.00000 0.00000 0.00000 + H 0.17143 1.11018 -0.34944 -0.01170 -0.01964 0.01591 -419.54608 736.37865 -480.83764 0.18375 0.00000 0.00000 0.00000 + H 0.11139 -0.39406 0.06591 0.00146 0.00144 -0.00170 500.01313 -589.24642 76.76585 0.19977 0.00000 0.00000 0.00000 +3 +time= 162.000 (fs) Energy= -17.47610 (Hartree) Temperature= 53.926 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29579 0.46326 0.26073 0.01260 0.01331 -0.01447 -37.19596 -183.48167 361.95874 -0.38237 0.00000 0.00000 0.00000 + H 0.16251 1.11047 -0.34809 -0.01102 -0.01898 0.01536 -891.83417 28.25907 135.85142 0.18490 0.00000 0.00000 0.00000 + H 0.11814 -0.39665 0.06418 -0.00052 0.00533 -0.00075 675.63794 -259.31584 -173.35191 0.19747 0.00000 0.00000 0.00000 +3 +time= 163.000 (fs) Energy= -17.47668 (Hartree) Temperature= 56.973 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29400 0.46426 0.26170 0.00859 0.00309 -0.00820 179.39129 99.51275 97.14857 -0.38670 0.00000 0.00000 0.00000 + H 0.14978 1.10387 -0.34139 -0.00553 -0.01047 0.00806 -1273.25062 -659.27717 669.93419 0.19186 0.00000 0.00000 0.00000 + H 0.12626 -0.39415 0.05986 -0.00197 0.00707 0.00022 811.43968 250.21552 -432.22000 0.19484 0.00000 0.00000 0.00000 +3 +time= 164.000 (fs) Energy= -17.47688 (Hartree) Temperature= 116.099 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.29037 0.46663 0.26067 0.00006 -0.01005 0.00369 362.25412 237.15031 -103.20208 -0.39587 0.00000 0.00000 0.00000 + H 0.13572 1.09345 -0.33248 0.00333 0.00401 -0.00444 -1405.88018 -1041.86850 890.50876 0.20287 0.00000 0.00000 0.00000 + H 0.13480 -0.38684 0.05388 -0.00223 0.00571 0.00079 853.97651 731.06984 -597.64263 0.19300 0.00000 0.00000 0.00000 +3 +time= 165.000 (fs) Energy= -17.47633 (Hartree) Temperature= 107.772 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28616 0.46818 0.25940 -0.00916 -0.01985 0.01595 421.94265 154.47557 -126.75961 -0.40607 0.00000 0.00000 0.00000 + H 0.12372 1.08455 -0.32612 0.01143 0.01812 -0.01658 -1200.30234 -890.90500 636.30293 0.21297 0.00000 0.00000 0.00000 + H 0.14266 -0.37718 0.04794 -0.00108 0.00153 0.00071 785.90092 965.62629 -594.32665 0.19310 0.00000 0.00000 0.00000 +3 +time= 166.000 (fs) Energy= -17.47608 (Hartree) Temperature= 51.073 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28299 0.46682 0.26013 -0.01288 -0.01862 0.01968 316.31229 -135.39142 73.30634 -0.41093 0.00000 0.00000 0.00000 + H 0.11639 1.08231 -0.32642 0.01301 0.02222 -0.01968 -733.09896 -223.94336 -30.43119 0.21521 0.00000 0.00000 0.00000 + H 0.14903 -0.36902 0.04384 0.00105 -0.00380 -0.00003 637.20338 815.63294 -410.11623 0.19572 0.00000 0.00000 0.00000 +3 +time= 167.000 (fs) Energy= -17.47662 (Hartree) Temperature= 106.326 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28200 0.46194 0.26421 -0.00880 -0.00572 0.01171 99.60866 -487.64713 408.14780 -0.40746 0.00000 0.00000 0.00000 + H 0.11351 1.08809 -0.33367 0.00681 0.01308 -0.01090 -287.56075 578.26674 -724.81061 0.20770 0.00000 0.00000 0.00000 + H 0.15397 -0.36565 0.04246 0.00301 -0.00762 -0.00099 494.11605 337.22413 -137.41175 0.19976 0.00000 0.00000 0.00000 +3 +time= 168.000 (fs) Energy= -17.47690 (Hartree) Temperature= 237.233 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28301 0.45503 0.27108 -0.00039 0.00935 -0.00175 -101.08279 -691.01758 686.51598 -0.39909 0.00000 0.00000 0.00000 + H 0.11210 1.09850 -0.34384 -0.00206 -0.00182 0.00283 -141.30583 1040.61655 -1016.73600 0.19636 0.00000 0.00000 0.00000 + H 0.15850 -0.36785 0.04305 0.00345 -0.00771 -0.00142 453.22950 -219.73039 58.73008 0.20273 0.00000 0.00000 0.00000 +3 +time= 169.000 (fs) Energy= -17.47646 (Hartree) Temperature= 246.891 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28480 0.44871 0.27867 0.00758 0.01759 -0.01333 -179.18527 -632.75385 759.31716 -0.39082 0.00000 0.00000 0.00000 + H 0.10875 1.10832 -0.35178 -0.00851 -0.01371 0.01357 -334.89573 982.85683 -793.80451 0.18791 0.00000 0.00000 0.00000 + H 0.16381 -0.37352 0.04377 0.00188 -0.00388 -0.00086 530.80130 -567.17795 72.31226 0.20291 0.00000 0.00000 0.00000 +3 +time= 170.000 (fs) Energy= -17.47606 (Hartree) Temperature= 131.286 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28586 0.44500 0.28472 0.01258 0.01696 -0.01907 -106.34935 -370.62418 605.10756 -0.38571 0.00000 0.00000 0.00000 + H 0.10156 1.11348 -0.35406 -0.01076 -0.01858 0.01785 -719.23569 515.59375 -228.93565 0.18516 0.00000 0.00000 0.00000 + H 0.17039 -0.37903 0.04304 -0.00093 0.00175 0.00045 657.98130 -550.61490 -73.49235 0.20055 0.00000 0.00000 0.00000 +3 +time= 171.000 (fs) Energy= -17.47629 (Hartree) Temperature= 49.875 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28504 0.44447 0.28774 0.01317 0.00935 -0.01756 81.99662 -52.85874 301.23818 -0.38536 0.00000 0.00000 0.00000 + H 0.09043 1.11212 -0.34990 -0.00878 -0.01554 0.01498 -1113.11988 -136.10906 416.76724 0.18831 0.00000 0.00000 0.00000 + H 0.17787 -0.38104 0.04020 -0.00353 0.00634 0.00187 747.94507 -201.24230 -284.13405 0.19705 0.00000 0.00000 0.00000 +3 +time= 172.000 (fs) Energy= -17.47680 (Hartree) Temperature= 82.360 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.28189 0.44625 0.28743 0.00876 -0.00278 -0.00889 315.41237 177.55063 -30.27841 -0.39045 0.00000 0.00000 0.00000 + H 0.07677 1.10510 -0.34102 -0.00319 -0.00503 0.00538 -1365.98956 -702.14380 888.04220 0.19653 0.00000 0.00000 0.00000 + H 0.18540 -0.37794 0.03561 -0.00472 0.00784 0.00271 753.40881 310.11304 -458.27146 0.19392 0.00000 0.00000 0.00000 +3 +time= 173.000 (fs) Energy= -17.47676 (Hartree) Temperature= 144.978 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.27683 0.44844 0.28487 0.00032 -0.01550 0.00493 505.93542 218.93982 -256.49342 -0.39969 0.00000 0.00000 0.00000 + H 0.06304 1.09610 -0.33135 0.00421 0.00998 -0.00828 -1372.72044 -900.17321 966.68244 0.20724 0.00000 0.00000 0.00000 + H 0.19211 -0.37048 0.03050 -0.00386 0.00553 0.00252 671.27009 745.58252 -511.28828 0.19245 0.00000 0.00000 0.00000 +3 +time= 174.000 (fs) Energy= -17.47622 (Hartree) Temperature= 126.435 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.27111 0.44874 0.28220 -0.00795 -0.02182 0.01679 572.10949 30.22109 -266.66103 -0.40835 0.00000 0.00000 0.00000 + H 0.05194 1.09060 -0.32588 0.00950 0.02159 -0.01885 -1110.35332 -549.59347 546.54008 0.21468 0.00000 0.00000 0.00000 + H 0.19748 -0.36171 0.02650 -0.00105 0.00017 0.00117 536.10109 876.91795 -399.86523 0.19367 0.00000 0.00000 0.00000 +3 +time= 175.000 (fs) Energy= -17.47624 (Hartree) Temperature= 88.727 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26626 0.44550 0.28178 -0.01119 -0.01491 0.01840 485.26328 -324.23633 -42.34105 -0.41043 0.00000 0.00000 0.00000 + H 0.04481 1.09288 -0.32784 0.00886 0.02082 -0.01829 -712.68247 227.60694 -195.41172 0.21300 0.00000 0.00000 0.00000 + H 0.20162 -0.35572 0.02494 0.00268 -0.00591 -0.00097 414.58386 599.54220 -156.24989 0.19744 0.00000 0.00000 0.00000 +3 +time= 176.000 (fs) Energy= -17.47677 (Hartree) Temperature= 154.606 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26325 0.43897 0.28468 -0.00855 0.00137 0.00914 300.84137 -652.75970 290.61378 -0.40481 0.00000 0.00000 0.00000 + H 0.04049 1.10258 -0.33590 0.00332 0.00802 -0.00718 -431.68934 970.48556 -806.55940 0.20318 0.00000 0.00000 0.00000 + H 0.20554 -0.35546 0.02579 0.00542 -0.00937 -0.00290 391.70082 26.17518 84.97189 0.20163 0.00000 0.00000 0.00000 +3 +time= 177.000 (fs) Energy= -17.47679 (Hartree) Temperature= 228.869 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26204 0.43144 0.29005 -0.00266 0.01561 -0.00354 120.97410 -752.68939 536.24045 -0.39560 0.00000 0.00000 0.00000 + H 0.03625 1.11519 -0.34519 -0.00263 -0.00757 0.00603 -424.56469 1261.00430 -928.23370 0.19220 0.00000 0.00000 0.00000 + H 0.21056 -0.36085 0.02753 0.00544 -0.00783 -0.00351 502.20366 -539.74539 174.03012 0.20341 0.00000 0.00000 0.00000 +3 +time= 178.000 (fs) Energy= -17.47632 (Hartree) Temperature= 179.870 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26178 0.42570 0.29579 0.00347 0.02033 -0.01313 25.52607 -574.53641 574.35444 -0.38726 0.00000 0.00000 0.00000 + H 0.02981 1.12534 -0.35085 -0.00601 -0.01817 0.01465 -643.56782 1014.87302 -566.40815 0.18553 0.00000 0.00000 0.00000 + H 0.21737 -0.36884 0.02819 0.00268 -0.00189 -0.00251 680.55149 -798.75244 65.88546 0.20172 0.00000 0.00000 0.00000 +3 +time= 179.000 (fs) Energy= -17.47611 (Hartree) Temperature= 76.993 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.26137 0.42333 0.29991 0.00760 0.01594 -0.01655 41.62242 -236.65682 411.66504 -0.38260 0.00000 0.00000 0.00000 + H 0.02045 1.12925 -0.35037 -0.00627 -0.02083 0.01641 -936.38958 391.03396 48.13838 0.18483 0.00000 0.00000 0.00000 + H 0.22552 -0.37505 0.02654 -0.00124 0.00522 -0.00062 815.82126 -621.23397 -164.65334 0.19777 0.00000 0.00000 0.00000 +3 +time= 180.000 (fs) Energy= -17.47645 (Hartree) Temperature= 47.880 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.25987 0.42423 0.30128 0.00810 0.00527 -0.01306 149.59842 89.76571 137.43555 -0.38331 0.00000 0.00000 0.00000 + H 0.00883 1.12562 -0.34392 -0.00373 -0.01510 0.01111 -1161.83927 -362.52458 644.69287 0.18979 0.00000 0.00000 0.00000 + H 0.23390 -0.37598 0.02248 -0.00436 0.01011 0.00115 837.68720 -92.34199 -406.24889 0.19352 0.00000 0.00000 0.00000 +3 +time= 181.000 (fs) Energy= -17.47682 (Hartree) Temperature= 98.539 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.25692 0.42690 0.30002 0.00433 -0.00843 -0.00256 295.14676 267.32715 -125.92189 -0.38982 0.00000 0.00000 0.00000 + H -0.00343 1.11613 -0.33411 0.00081 -0.00209 -0.00023 -1225.42918 -948.95832 981.30365 0.19912 0.00000 0.00000 0.00000 + H 0.24134 -0.37035 0.01688 -0.00528 0.01073 0.00198 743.53813 562.22529 -560.26278 0.19070 0.00000 0.00000 0.00000 +3 +time= 182.000 (fs) Energy= -17.47657 (Hartree) Temperature= 124.005 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.25287 0.42906 0.29753 -0.00240 -0.02004 0.01111 404.58498 215.42935 -249.01527 -0.39991 0.00000 0.00000 0.00000 + H -0.01430 1.10533 -0.32543 0.00554 0.01345 -0.01351 -1087.35304 -1080.93480 867.47877 0.20927 0.00000 0.00000 0.00000 + H 0.24716 -0.35974 0.01122 -0.00349 0.00669 0.00143 581.89692 1061.51808 -565.62249 0.19064 0.00000 0.00000 0.00000 +3 +time= 183.000 (fs) Energy= -17.47615 (Hartree) Temperature= 80.184 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24874 0.42839 0.29610 -0.00853 -0.02138 0.01999 413.58414 -66.47191 -143.31238 -0.40806 0.00000 0.00000 0.00000 + H -0.02223 1.09892 -0.32255 0.00754 0.02213 -0.02055 -792.73785 -640.09417 288.59277 0.21404 0.00000 0.00000 0.00000 + H 0.25147 -0.34804 0.00713 0.00056 -0.00067 -0.00044 431.78987 1169.48143 -408.87545 0.19402 0.00000 0.00000 0.00000 +3 +time= 184.000 (fs) Energy= -17.47639 (Hartree) Temperature= 87.103 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24568 0.42387 0.29774 -0.01089 -0.00910 0.01742 305.61150 -451.75066 163.82468 -0.40924 0.00000 0.00000 0.00000 + H -0.02719 1.10022 -0.32717 0.00527 0.01721 -0.01553 -496.56952 129.15611 -462.57684 0.20952 0.00000 0.00000 0.00000 + H 0.25532 -0.33988 0.00543 0.00507 -0.00804 -0.00284 384.25060 816.31177 -169.95235 0.19972 0.00000 0.00000 0.00000 +3 +time= 185.000 (fs) Energy= -17.47678 (Hartree) Temperature= 192.922 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24442 0.41673 0.30285 -0.00871 0.00827 0.00596 125.63960 -714.77602 511.43209 -0.40381 0.00000 0.00000 0.00000 + H -0.03094 1.10762 -0.33636 0.00072 0.00303 -0.00252 -374.98528 740.49914 -919.01192 0.19929 0.00000 0.00000 0.00000 + H 0.26028 -0.33803 0.00542 0.00733 -0.01119 -0.00424 496.32020 184.72478 -1.48822 0.20452 0.00000 0.00000 0.00000 +3 +time= 186.000 (fs) Energy= -17.47664 (Hartree) Temperature= 245.350 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24491 0.40977 0.31000 -0.00305 0.01893 -0.00670 -48.25233 -696.07391 714.94548 -0.39577 0.00000 0.00000 0.00000 + H -0.03571 1.11643 -0.34482 -0.00314 -0.01077 0.00991 -476.33603 881.07406 -845.70160 0.19022 0.00000 0.00000 0.00000 + H 0.26748 -0.34178 0.00529 0.00557 -0.00804 -0.00342 720.31742 -374.92431 -12.79598 0.20555 0.00000 0.00000 0.00000 +3 +time= 187.000 (fs) Energy= -17.47626 (Hartree) Temperature= 174.632 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24635 0.40548 0.31691 0.00369 0.01901 -0.01564 -144.13961 -428.93783 691.25864 -0.38892 0.00000 0.00000 0.00000 + H -0.04279 1.12201 -0.34840 -0.00499 -0.01832 0.01670 -707.96398 557.43016 -357.43962 0.18622 0.00000 0.00000 0.00000 + H 0.27666 -0.34743 0.00348 0.00070 -0.00062 -0.00068 917.60717 -564.18451 -180.90412 0.20270 0.00000 0.00000 0.00000 +3 +time= 188.000 (fs) Energy= -17.47620 (Hartree) Temperature= 80.811 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24759 0.40469 0.32162 0.00894 0.01111 -0.01837 -123.99902 -78.87991 470.19141 -0.38596 0.00000 0.00000 0.00000 + H -0.05214 1.12146 -0.34553 -0.00480 -0.01794 0.01654 -935.78525 -54.22172 286.12105 0.18795 0.00000 0.00000 0.00000 + H 0.28636 -0.35047 -0.00045 -0.00459 0.00676 0.00258 970.06043 -304.72631 -392.72497 0.19802 0.00000 0.00000 0.00000 +3 +time= 189.000 (fs) Energy= -17.47655 (Hartree) Temperature= 57.916 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24755 0.40656 0.32310 0.01035 -0.00093 -0.01366 3.94093 187.20493 148.10798 -0.38843 0.00000 0.00000 0.00000 + H -0.06279 1.11442 -0.33730 -0.00292 -0.00979 0.00960 -1064.78155 -704.60894 823.72636 0.19462 0.00000 0.00000 0.00000 + H 0.29487 -0.34787 -0.00587 -0.00789 0.01065 0.00491 851.29252 260.59432 -542.42745 0.19381 0.00000 0.00000 0.00000 +3 +time= 190.000 (fs) Energy= -17.47675 (Hartree) Temperature= 92.071 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24568 0.40919 0.32164 0.00743 -0.01377 -0.00243 187.14941 263.00356 -145.49858 -0.39611 0.00000 0.00000 0.00000 + H -0.07330 1.10335 -0.32698 -0.00008 0.00414 -0.00239 -1050.57541 -1106.79800 1032.03529 0.20432 0.00000 0.00000 0.00000 + H 0.30108 -0.33922 -0.01152 -0.00790 0.00959 0.00547 621.11545 864.75224 -564.89787 0.19179 0.00000 0.00000 0.00000 +3 +time= 191.000 (fs) Energy= -17.47644 (Hartree) Temperature= 103.306 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.24218 0.41027 0.31883 0.00138 -0.02179 0.01076 350.06482 107.57690 -281.28435 -0.40594 0.00000 0.00000 0.00000 + H -0.08236 1.09320 -0.31922 0.00231 0.01791 -0.01420 -906.12049 -1014.97636 775.99440 0.21275 0.00000 0.00000 0.00000 + H 0.30489 -0.32697 -0.01586 -0.00442 0.00381 0.00394 380.46631 1224.69865 -433.63427 0.19318 0.00000 0.00000 0.00000 +3 +time= 192.000 (fs) Energy= -17.47622 (Hartree) Temperature= 85.929 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23792 0.40793 0.31696 -0.00495 -0.01791 0.01752 426.10294 -233.02397 -187.36573 -0.41234 0.00000 0.00000 0.00000 + H -0.08945 1.08915 -0.31792 0.00261 0.02251 -0.01787 -709.22844 -405.24936 130.02998 0.21422 0.00000 0.00000 0.00000 + H 0.30734 -0.31557 -0.01773 0.00147 -0.00460 0.00069 245.70060 1140.24327 -186.93729 0.19812 0.00000 0.00000 0.00000 +3 +time= 193.000 (fs) Energy= -17.47650 (Hartree) Temperature= 126.030 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23403 0.40200 0.31777 -0.00880 -0.00280 0.01365 388.32595 -593.54535 81.87320 -0.41155 0.00000 0.00000 0.00000 + H -0.09535 1.09313 -0.32332 0.00076 0.01428 -0.01044 -589.74863 397.74427 -539.88750 0.20714 0.00000 0.00000 0.00000 + H 0.31043 -0.30948 -0.01716 0.00700 -0.01158 -0.00280 308.83866 608.77123 56.55161 0.20441 0.00000 0.00000 0.00000 +3 +time= 194.000 (fs) Energy= -17.47673 (Hartree) Temperature= 197.749 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23142 0.39439 0.32139 -0.00837 0.01325 0.00293 261.29815 -761.01975 361.49674 -0.40466 0.00000 0.00000 0.00000 + H -0.10171 1.10256 -0.33154 -0.00150 -0.00047 0.00219 -636.16721 943.53691 -822.89649 0.19655 0.00000 0.00000 0.00000 + H 0.31613 -0.31067 -0.01566 0.00873 -0.01280 -0.00437 569.86147 -118.78044 149.73961 0.20811 0.00000 0.00000 0.00000 +3 +time= 195.000 (fs) Energy= -17.47654 (Hartree) Temperature= 186.337 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23032 0.38800 0.32633 -0.00389 0.02029 -0.00843 110.07467 -639.25411 494.34649 -0.39548 0.00000 0.00000 0.00000 + H -0.10988 1.11258 -0.33757 -0.00271 -0.01310 0.01244 -817.61506 1001.59871 -602.86411 0.18862 0.00000 0.00000 0.00000 + H 0.32505 -0.31735 -0.01520 0.00531 -0.00721 -0.00299 891.85260 -668.03793 46.60775 0.20686 0.00000 0.00000 0.00000 +3 +time= 196.000 (fs) Energy= -17.47627 (Hartree) Temperature= 102.693 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23021 0.38481 0.33054 0.00239 0.01722 -0.01581 11.30152 -318.35788 420.37889 -0.38789 0.00000 0.00000 0.00000 + H -0.12006 1.11873 -0.33811 -0.00265 -0.01902 0.01667 -1017.99599 614.95792 -54.04683 0.18608 0.00000 0.00000 0.00000 + H 0.33591 -0.32500 -0.01684 -0.00108 0.00181 0.00030 1086.50142 -764.71972 -164.11100 0.20181 0.00000 0.00000 0.00000 +3 +time= 197.000 (fs) Energy= -17.47630 (Hartree) Temperature= 46.993 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.23005 0.38505 0.33232 0.00725 0.00756 -0.01638 15.29069 23.46547 178.18723 -0.38479 0.00000 0.00000 0.00000 + H -0.13138 1.11839 -0.33256 -0.00167 -0.01701 0.01414 -1131.23808 -33.10895 555.48250 0.18892 0.00000 0.00000 0.00000 + H 0.34642 -0.32887 -0.02044 -0.00693 0.00950 0.00352 1050.55664 -387.47758 -360.05919 0.19587 0.00000 0.00000 0.00000 +3 +time= 198.000 (fs) Energy= -17.47661 (Hartree) Temperature= 67.040 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.22885 0.38742 0.33104 0.00863 -0.00529 -0.00942 120.12609 237.25437 -127.69066 -0.38754 0.00000 0.00000 0.00000 + H -0.14248 1.11158 -0.32279 -0.00023 -0.00749 0.00544 -1110.08679 -681.05781 976.92661 0.19607 0.00000 0.00000 0.00000 + H 0.35454 -0.32617 -0.02506 -0.00972 0.01279 0.00518 812.46196 269.77452 -461.61077 0.19148 0.00000 0.00000 0.00000 +3 +time= 199.000 (fs) Energy= -17.47669 (Hartree) Temperature= 114.738 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 + O -0.22608 0.38980 0.32741 0.00592 -0.01731 0.00330 277.12067 238.18174 -362.82684 -0.39534 0.00000 0.00000 0.00000 + H -0.15219 1.10126 -0.31259 0.00107 0.00667 -0.00688 -970.87801 -1032.66133 1020.31741 0.20509 0.00000 0.00000 0.00000 + H 0.35939 -0.31701 -0.02937 -0.00834 0.01060 0.00458 484.64459 916.49569 -431.06485 0.19025 0.00000 0.00000 0.00000 diff --git a/tests/openmx/Methane.dat b/tests/openmx/Methane.dat new file mode 100644 index 00000000..c3192074 --- /dev/null +++ b/tests/openmx/Methane.dat @@ -0,0 +1,73 @@ +# +# File Name +# + +System.CurrrentDirectory ./ # default=./ +System.Name Methane +level.of.stdout 1 # default=1 (1-3) +level.of.fileout 1 # default=1 (0-2) + +# +# Definition of Atomic Species +# + +Species.Number 2 + + +# +# Atoms +# + +Atoms.Number 5 +Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU + +Atoms.UnitVectors.Unit Ang # Ang|AU + + +# +# SCF or Electronic System +# + +scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE +scf.SpinPolarization off # On|Off|NC +scf.ElectronicTemperature 300.0 # default=300 (K) +scf.energycutoff 120.0 # default=150 (Ry) +scf.maxIter 100 # default=40 +scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band +scf.Kgrid 1 1 1 # means n1 x n2 x n3 +scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk +scf.Init.Mixing.Weight 0.200 # default=0.30 +scf.Min.Mixing.Weight 0.001 # default=0.001 +scf.Max.Mixing.Weight 0.200 # default=0.40 +scf.Mixing.History 7 # default=5 +scf.Mixing.StartPulay 4 # default=6 +scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) +scf.lapack.dste dstevx # dstevx|dstedc|dstegr,default=dstevx + +# +# MD or Geometry Optimization +# + +MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH +MD.maxIter 200 # default=1 +MD.TimeStep 1.0 # default=0.5 (fs) +NH.Mass.HeatBath 30.0 # default = 20.0 + + \ No newline at end of file diff --git a/tests/openmx/Methane.md b/tests/openmx/Methane.md new file mode 100644 index 00000000..45546eec --- /dev/null +++ b/tests/openmx/Methane.md @@ -0,0 +1,1400 @@ +5 +time= 0.000 (fs) Energy= -8.21545 (Hartree) Temperature= 300.000 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 427.58932 -188.11655 328.97915 0.13265 0.00000 0.00000 0.00000 + H -0.88998 -0.62931 0.00000 -0.00264 -0.00187 -0.00000 -115.09909 1514.89279 -2751.08828 -0.03316 0.00000 0.00000 0.00000 + H 0.00000 0.62931 -0.88998 -0.00000 0.00187 -0.00264 -2453.26633 1515.59391 -2915.32873 -0.03316 0.00000 0.00000 0.00000 + H 0.00000 0.62931 0.88998 0.00000 0.00187 0.00264 -423.98365 -631.21309 815.50406 -0.03316 0.00000 0.00000 0.00000 + H 0.88998 -0.62931 0.00000 0.00264 -0.00187 0.00000 -2098.88373 -159.40205 933.81462 -0.03316 0.00000 0.00000 0.00000 +5 +time= 1.000 (fs) Energy= -8.21426 (Hartree) Temperature= 301.687 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00428 -0.00188 0.00329 -0.01298 0.02069 -0.01706 427.58932 -188.11655 328.97915 0.13478 0.00000 0.00000 0.00000 + H -0.89178 -0.61462 -0.02751 -0.00489 -0.00458 0.00269 -180.03076 1468.79536 -2751.08829 -0.02716 0.00000 0.00000 0.00000 + H -0.02453 0.64493 -0.91978 0.00460 -0.00915 0.01564 -2453.26633 1561.69134 -2980.26039 -0.05547 0.00000 0.00000 0.00000 + H -0.00424 0.62346 0.89879 -0.00053 0.00161 0.00058 -423.98365 -585.11564 880.43573 -0.03430 0.00000 0.00000 0.00000 + H 0.86964 -0.63137 0.00934 0.01379 -0.00853 -0.00187 -2033.95206 -205.49948 933.81462 -0.01785 0.00000 0.00000 0.00000 +5 +time= 2.000 (fs) Energy= -8.21187 (Hartree) Temperature= 377.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01676 -0.00608 0.01228 -0.02376 0.03265 -0.02692 1248.13851 -419.71438 899.18602 0.13642 0.00000 0.00000 0.00000 + H -0.88724 -0.60537 -0.04729 -0.00491 -0.00573 0.00519 453.74671 925.82447 -1977.77824 -0.02441 0.00000 0.00000 0.00000 + H -0.03806 0.65287 -0.93548 0.00919 -0.01541 0.02691 -1352.43387 793.92349 -1569.46983 -0.06773 0.00000 0.00000 0.00000 + H -0.00000 0.61523 0.91428 -0.00092 0.00090 -0.00177 423.96132 -823.31562 1549.89347 -0.03585 0.00000 0.00000 0.00000 + H 0.86483 -0.64080 0.02417 0.02038 -0.01237 -0.00337 -480.68621 -943.02542 1482.77943 -0.00843 0.00000 0.00000 0.00000 +5 +time= 3.000 (fs) Energy= -8.21043 (Hartree) Temperature= 214.995 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02660 -0.00652 0.01818 -0.02810 0.03292 -0.03038 984.16503 -44.26233 589.46443 0.14150 0.00000 0.00000 0.00000 + H -0.88678 -0.59653 -0.06650 -0.00274 -0.00549 0.00757 46.36857 883.88885 -1920.72981 -0.02457 0.00000 0.00000 0.00000 + H -0.04871 0.65562 -0.93991 0.01303 -0.01692 0.03099 -1065.36389 275.11559 -443.44391 -0.07025 0.00000 0.00000 0.00000 + H 0.00213 0.60984 0.92692 -0.00108 0.00009 -0.00377 213.15767 -538.86065 1263.81086 -0.03683 0.00000 0.00000 0.00000 + H 0.86841 -0.65392 0.03535 0.01882 -0.01053 -0.00445 357.32719 -1311.93697 1118.02123 -0.00984 0.00000 0.00000 0.00000 +5 +time= 4.000 (fs) Energy= -8.21055 (Hartree) Temperature= 137.874 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03294 -0.00265 0.02023 -0.02553 0.02262 -0.02812 634.34089 387.39901 205.52572 0.14912 0.00000 0.00000 0.00000 + H -0.89000 -0.58744 -0.08456 0.00066 -0.00452 0.00974 -321.74280 908.69533 -1806.22551 -0.02653 0.00000 0.00000 0.00000 + H -0.05528 0.65299 -0.93167 0.01567 -0.01405 0.02836 -657.19847 -262.75769 824.22767 -0.06448 0.00000 0.00000 0.00000 + H 0.00140 0.60744 0.93512 -0.00100 -0.00055 -0.00494 -73.03012 -239.68890 820.10602 -0.03697 0.00000 0.00000 0.00000 + H 0.87892 -0.66927 0.04176 0.01017 -0.00345 -0.00512 1050.76479 -1535.57933 641.15037 -0.02115 0.00000 0.00000 0.00000 +5 +time= 5.000 (fs) Energy= -8.21131 (Hartree) Temperature= 160.242 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03581 0.00467 0.01849 -0.01929 0.00549 -0.01994 287.19770 731.39894 -174.40851 0.15403 0.00000 0.00000 0.00000 + H -0.89530 -0.57808 -0.10046 0.00405 -0.00348 0.01143 -530.68847 936.31754 -1590.20562 -0.02943 0.00000 0.00000 0.00000 + H -0.05656 0.64594 -0.91209 0.01684 -0.00678 0.01884 -127.45561 -704.68083 1957.70448 -0.05091 0.00000 0.00000 0.00000 + H -0.00224 0.60727 0.93827 -0.00071 -0.00084 -0.00504 -363.76808 -16.96120 314.22237 -0.03686 0.00000 0.00000 0.00000 + H 0.89202 -0.68383 0.04302 -0.00092 0.00555 -0.00538 1310.16782 -1455.81589 126.39275 -0.03683 0.00000 0.00000 0.00000 +5 +time= 6.000 (fs) Energy= -8.21145 (Hartree) Temperature= 206.221 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03587 0.01348 0.01375 -0.01252 -0.01466 -0.00550 5.43284 881.29694 -473.55509 0.15119 0.00000 0.00000 0.00000 + H -0.90064 -0.56915 -0.11290 0.00643 -0.00272 0.01226 -533.20057 892.79728 -1243.96738 -0.03280 0.00000 0.00000 0.00000 + H -0.05156 0.63683 -0.88539 0.01641 0.00487 0.00246 499.69345 -911.39081 2670.70584 -0.02986 0.00000 0.00000 0.00000 + H -0.00824 0.60796 0.93677 -0.00024 -0.00070 -0.00411 -600.61235 69.09121 -149.61568 -0.03719 0.00000 0.00000 0.00000 + H 0.90265 -0.69439 0.03948 -0.01012 0.01311 -0.00519 1063.50481 -1055.73414 -354.42262 -0.05134 0.00000 0.00000 0.00000 +5 +time= 7.000 (fs) Energy= -8.21052 (Hartree) Temperature= 194.594 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03397 0.02128 0.00764 -0.00720 -0.03381 0.01259 -189.80370 780.11351 -611.14910 0.14026 0.00000 0.00000 0.00000 + H -0.90424 -0.56196 -0.12045 0.00723 -0.00232 0.01190 -360.18691 719.12656 -754.94086 -0.03598 0.00000 0.00000 0.00000 + H -0.03991 0.62971 -0.85859 0.01474 0.01887 -0.01768 1165.04456 -712.42531 2679.84281 -0.00520 0.00000 0.00000 0.00000 + H -0.01580 0.60791 0.93211 0.00037 -0.00016 -0.00236 -755.63059 -5.67070 -465.98897 -0.03789 0.00000 0.00000 0.00000 + H 0.90688 -0.69890 0.03224 -0.01516 0.01730 -0.00452 422.71682 -451.15757 -724.20682 -0.06118 0.00000 0.00000 0.00000 +5 +time= 8.000 (fs) Energy= -8.20984 (Hartree) Temperature= 125.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03088 0.02551 0.00237 -0.00477 -0.04504 0.02575 -308.68876 422.49169 -527.34976 0.12802 0.00000 0.00000 0.00000 + H -0.90517 -0.55808 -0.12182 0.00630 -0.00224 0.01021 -92.94170 388.24054 -136.81503 -0.03788 0.00000 0.00000 0.00000 + H -0.02188 0.62969 -0.84015 0.01270 0.02903 -0.03250 1803.20914 -1.17935 1844.30192 0.01198 0.00000 0.00000 0.00000 + H -0.02407 0.60560 0.92661 0.00108 0.00070 -0.00012 -826.81141 -230.79007 -549.60971 -0.03800 0.00000 0.00000 0.00000 + H 0.90275 -0.69707 0.02309 -0.01532 0.01740 -0.00336 -412.49385 182.99676 -914.77970 -0.06412 0.00000 0.00000 0.00000 +5 +time= 9.000 (fs) Energy= -8.21131 (Hartree) Temperature= 112.092 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02706 0.02432 -0.00012 -0.00568 -0.04047 0.02421 -382.75921 -118.94805 -248.20896 0.12347 0.00000 0.00000 0.00000 + H -0.90353 -0.55884 -0.11642 0.00369 -0.00248 0.00731 163.34914 -75.98990 539.20021 -0.03736 0.00000 0.00000 0.00000 + H 0.00189 0.64044 -0.83596 0.01059 0.02790 -0.03182 2376.67681 1074.68166 418.77659 0.00927 0.00000 0.00000 0.00000 + H -0.03235 0.60009 0.92279 0.00185 0.00163 0.00208 -828.46595 -550.87870 -382.55470 -0.03679 0.00000 0.00000 0.00000 + H 0.89054 -0.69021 0.01401 -0.01049 0.01325 -0.00179 -1221.31200 685.97218 -907.90302 -0.05860 0.00000 0.00000 0.00000 +5 +time= 10.000 (fs) Energy= -8.21400 (Hartree) Temperature= 233.714 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02252 0.01759 0.00066 -0.00875 -0.02001 0.00922 -453.89057 -672.22066 77.24327 0.12666 0.00000 0.00000 0.00000 + H -0.90055 -0.56466 -0.10517 -0.00016 -0.00299 0.00364 298.57075 -582.40781 1125.88329 -0.03419 0.00000 0.00000 0.00000 + H 0.03044 0.66110 -0.84518 0.00744 0.01531 -0.01635 2854.79581 2066.22461 -922.42836 -0.01293 0.00000 0.00000 0.00000 + H -0.04020 0.59154 0.92224 0.00267 0.00229 0.00355 -785.13000 -855.38761 -54.84940 -0.03478 0.00000 0.00000 0.00000 + H 0.87268 -0.68065 0.00629 -0.00119 0.00533 -0.00008 -1786.44584 955.45572 -771.73552 -0.04476 0.00000 0.00000 0.00000 +5 +time= 11.000 (fs) Energy= -8.21493 (Hartree) Temperature= 370.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01696 0.00731 0.00332 -0.01230 0.00684 -0.00813 -555.92935 -1028.85568 266.51995 0.13014 0.00000 0.00000 0.00000 + H -0.89829 -0.57469 -0.09059 -0.00428 -0.00350 -0.00024 225.89283 -1002.89790 1457.90417 -0.02969 0.00000 0.00000 0.00000 + H 0.06204 0.68662 -0.86096 0.00266 -0.00112 0.00307 3160.37132 2551.43364 -1578.21476 -0.04098 0.00000 0.00000 0.00000 + H -0.04740 0.58138 0.92495 0.00348 0.00231 0.00377 -719.89771 -1016.14904 271.36290 -0.03333 0.00000 0.00000 0.00000 + H 0.85355 -0.67118 0.00004 0.01047 -0.00455 0.00146 -1913.06482 947.33263 -625.55598 -0.02614 0.00000 0.00000 0.00000 +5 +time= 12.000 (fs) Energy= -8.21343 (Hartree) Temperature= 374.783 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00993 -0.00331 0.00571 -0.01392 0.02931 -0.01958 -702.71049 -1061.35859 238.31916 0.13134 0.00000 0.00000 0.00000 + H -0.89909 -0.58705 -0.07605 -0.00726 -0.00346 -0.00372 -79.97526 -1236.07536 1453.85095 -0.02599 0.00000 0.00000 0.00000 + H 0.09404 0.71102 -0.87520 -0.00303 -0.01463 0.01785 3200.28855 2440.56815 -1423.53003 -0.06232 0.00000 0.00000 0.00000 + H -0.05385 0.57175 0.92958 0.00415 0.00159 0.00271 -645.06397 -962.94951 463.08095 -0.03307 0.00000 0.00000 0.00000 + H 0.83860 -0.66453 -0.00545 0.02006 -0.01279 0.00267 -1495.12801 665.43008 -548.72000 -0.00996 0.00000 0.00000 0.00000 +5 +time= 13.000 (fs) Energy= -8.21150 (Hartree) Temperature= 275.053 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00113 -0.01109 0.00603 -0.01060 0.04025 -0.02374 -879.66481 -778.28996 32.68810 0.13447 0.00000 0.00000 0.00000 + H -0.90465 -0.59950 -0.06457 -0.00787 -0.00232 -0.00643 -556.33963 -1245.26207 1148.12709 -0.02467 0.00000 0.00000 0.00000 + H 0.12341 0.72989 -0.88190 -0.00845 -0.02277 0.02557 2936.96909 1886.31480 -670.32230 -0.07285 0.00000 0.00000 0.00000 + H -0.05945 0.56452 0.93431 0.00457 0.00031 0.00089 -559.76311 -722.90389 472.83530 -0.03332 0.00000 0.00000 0.00000 + H 0.83232 -0.66253 -0.01087 0.02234 -0.01543 0.00367 -627.30180 199.40426 -542.16809 -0.00363 0.00000 0.00000 0.00000 +5 +time= 14.000 (fs) Energy= -8.21091 (Hartree) Temperature= 205.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00922 -0.01408 0.00342 -0.00165 0.03812 -0.02220 -1035.40884 -298.80355 -260.98366 0.14226 0.00000 0.00000 0.00000 + H -0.91521 -0.60998 -0.05819 -0.00576 0.00008 -0.00825 -1055.36169 -1047.64835 637.85270 -0.02618 0.00000 0.00000 0.00000 + H 0.14755 0.74070 -0.87797 -0.01277 -0.02548 0.02672 2414.04843 1080.86898 393.34929 -0.07358 0.00000 0.00000 0.00000 + H -0.06391 0.56057 0.93753 0.00458 -0.00117 -0.00098 -446.26211 -394.80353 322.18638 -0.03318 0.00000 0.00000 0.00000 + H 0.83594 -0.66500 -0.01645 0.01562 -0.01149 0.00461 361.85248 -246.99093 -557.28559 -0.00933 0.00000 0.00000 0.00000 +5 +time= 15.000 (fs) Energy= -8.21156 (Hartree) Temperature= 227.398 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02021 -0.01196 -0.00218 0.00949 0.02603 -0.01577 -1099.16082 212.27418 -560.50527 0.15154 0.00000 0.00000 0.00000 + H -0.92917 -0.61690 -0.05793 -0.00170 0.00333 -0.00923 -1396.11220 -692.02647 26.12866 -0.03019 0.00000 0.00000 0.00000 + H 0.16488 0.74250 -0.86293 -0.01540 -0.02290 0.02184 1733.22648 180.51501 1504.03464 -0.06602 0.00000 0.00000 0.00000 + H -0.06668 0.55957 0.93821 0.00415 -0.00250 -0.00232 -276.75981 -99.84389 67.89719 -0.03267 0.00000 0.00000 0.00000 + H 0.84670 -0.66960 -0.02182 0.00352 -0.00389 0.00541 1076.18599 -460.14177 -537.45601 -0.02265 0.00000 0.00000 0.00000 +5 +time= 16.000 (fs) Energy= -8.21228 (Hartree) Temperature= 293.951 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03047 -0.00586 -0.01016 0.01831 0.00807 -0.00438 -1026.34847 609.89542 -797.97957 0.15627 0.00000 0.00000 0.00000 + H -0.94364 -0.61930 -0.06392 0.00282 0.00659 -0.00951 -1447.57162 -240.38602 -599.22259 -0.03593 0.00000 0.00000 0.00000 + H 0.17501 0.73592 -0.83881 -0.01575 -0.01463 0.01083 1012.04731 -658.29611 2411.99453 -0.05053 0.00000 0.00000 0.00000 + H -0.06706 0.56023 0.93605 0.00327 -0.00342 -0.00277 -37.94528 65.58570 -216.77307 -0.03252 0.00000 0.00000 0.00000 + H 0.85956 -0.67324 -0.02625 -0.00858 0.00347 0.00580 1285.98710 -363.38157 -442.70078 -0.03729 0.00000 0.00000 0.00000 +5 +time= 17.000 (fs) Energy= -8.21199 (Hartree) Temperature= 318.988 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03874 0.00212 -0.01925 0.02224 -0.01296 0.01200 -826.88785 798.12213 -908.32600 0.15206 0.00000 0.00000 0.00000 + H -0.95551 -0.61693 -0.07552 0.00631 0.00899 -0.00922 -1186.34119 237.17875 -1159.59460 -0.04220 0.00000 0.00000 0.00000 + H 0.17863 0.72364 -0.81022 -0.01330 -0.00055 -0.00608 362.66447 -1227.30766 2858.90740 -0.02748 0.00000 0.00000 0.00000 + H -0.06458 0.56073 0.93161 0.00200 -0.00372 -0.00225 248.02618 50.36064 -444.00728 -0.03330 0.00000 0.00000 0.00000 + H 0.86946 -0.67364 -0.02873 -0.01719 0.00828 0.00560 990.11179 -39.97565 -248.36000 -0.04909 0.00000 0.00000 0.00000 +5 +time= 18.000 (fs) Energy= -8.21047 (Hartree) Temperature= 247.434 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04428 0.00936 -0.02750 0.02168 -0.03301 0.03019 -553.23814 723.57385 -825.82650 0.13955 0.00000 0.00000 0.00000 + H -0.96245 -0.61035 -0.09133 0.00767 0.00981 -0.00844 -694.79317 657.87611 -1581.55533 -0.04724 0.00000 0.00000 0.00000 + H 0.17754 0.71085 -0.78424 -0.00861 0.01660 -0.02547 -109.48011 -1279.14936 2597.90094 -0.00161 0.00000 0.00000 0.00000 + H -0.05929 0.55918 0.92639 0.00041 -0.00328 -0.00091 529.32519 -155.25841 -521.83094 -0.03461 0.00000 0.00000 0.00000 + H 0.87273 -0.67018 -0.02812 -0.02107 0.00987 0.00477 326.98502 345.36929 61.03299 -0.05609 0.00000 0.00000 0.00000 +5 +time= 19.000 (fs) Energy= -8.20936 (Hartree) Temperature= 118.388 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01317 -0.03262 0.01948 -0.04360 0.04154 -266.28948 380.53451 -512.07536 0.12645 0.00000 0.00000 0.00000 + H -0.96366 -0.60100 -0.10944 0.00633 0.00869 -0.00728 -120.45728 934.90747 -1810.93637 -0.04899 0.00000 0.00000 0.00000 + H 0.17417 0.70414 -0.76888 -0.00435 0.02875 -0.03842 -336.44744 -671.11451 1536.45118 0.01479 0.00000 0.00000 0.00000 + H -0.05181 0.55393 0.92260 -0.00140 -0.00210 0.00096 747.86726 -524.90932 -378.53649 -0.03530 0.00000 0.00000 0.00000 + H 0.86760 -0.66394 -0.02327 -0.01998 0.00821 0.00337 -513.09979 624.86448 485.09511 -0.05695 0.00000 0.00000 0.00000 +5 +time= 20.000 (fs) Energy= -8.21064 (Hartree) Temperature= 80.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04694 0.01171 -0.03280 0.01837 -0.03608 0.03754 -0.42516 -145.23268 -17.53199 0.12158 0.00000 0.00000 0.00000 + H -0.95989 -0.59081 -0.12795 0.00245 0.00576 -0.00588 376.47902 1019.41307 -1851.09890 -0.04625 0.00000 0.00000 0.00000 + H 0.17051 0.70813 -0.76919 -0.00348 0.02726 -0.03592 -366.57217 398.56843 -31.67626 0.00969 0.00000 0.00000 0.00000 + H -0.04316 0.54418 0.92250 -0.00332 -0.00035 0.00288 865.23484 -975.04899 -9.83145 -0.03453 0.00000 0.00000 0.00000 + H 0.85447 -0.65708 -0.01353 -0.01393 0.00336 0.00156 -1313.61297 685.16019 974.36260 -0.05050 0.00000 0.00000 0.00000 +5 +time= 21.000 (fs) Energy= -8.21311 (Hartree) Temperature= 208.931 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04448 0.00516 -0.02785 0.01698 -0.01248 0.02050 246.51241 -654.93696 494.73867 0.12386 0.00000 0.00000 0.00000 + H -0.95321 -0.58135 -0.14585 -0.00283 0.00186 -0.00438 668.05003 945.94857 -1789.68870 -0.03992 0.00000 0.00000 0.00000 + H 0.16682 0.72196 -0.78366 -0.00541 0.01336 -0.01973 -368.93291 1383.24623 -1446.73694 -0.01443 0.00000 0.00000 0.00000 + H -0.03442 0.53064 0.92738 -0.00521 0.00158 0.00424 873.77143 -1353.93124 487.42761 -0.03268 0.00000 0.00000 0.00000 + H 0.83613 -0.65215 0.00056 -0.00346 -0.00429 -0.00048 -1833.29785 492.96006 1408.73164 -0.03683 0.00000 0.00000 0.00000 +5 +time= 22.000 (fs) Energy= -8.21381 (Hartree) Temperature= 353.733 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03971 -0.00411 -0.01942 0.01222 0.01529 0.00091 477.04229 -927.72883 842.76496 0.12610 0.00000 0.00000 0.00000 + H -0.94632 -0.57315 -0.16334 -0.00741 -0.00159 -0.00279 688.99998 820.27619 -1749.68882 -0.03307 0.00000 0.00000 0.00000 + H 0.16204 0.74021 -0.80528 -0.00706 -0.00357 -0.00007 -477.71633 1825.46869 -2162.02589 -0.04275 0.00000 0.00000 0.00000 + H -0.02663 0.51565 0.93696 -0.00689 0.00313 0.00448 778.29454 -1499.31800 958.07829 -0.03102 0.00000 0.00000 0.00000 + H 0.81764 -0.65153 0.01705 0.00919 -0.01318 -0.00247 -1849.17672 62.78209 1649.31444 -0.01927 0.00000 0.00000 0.00000 +5 +time= 23.000 (fs) Energy= -8.21246 (Hartree) Temperature= 358.971 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03310 -0.01265 -0.00997 0.00496 0.03589 -0.01376 660.64921 -854.13852 945.15764 0.12742 0.00000 0.00000 0.00000 + H -0.94175 -0.56559 -0.18130 -0.00916 -0.00339 -0.00083 456.86927 755.71557 -1795.35962 -0.02884 0.00000 0.00000 0.00000 + H 0.15509 0.75687 -0.82603 -0.00670 -0.01645 0.01539 -695.54811 1665.79401 -2074.70632 -0.06329 0.00000 0.00000 0.00000 + H -0.02092 0.50228 0.94973 -0.00814 0.00386 0.00337 571.86989 -1336.93566 1277.04574 -0.03037 0.00000 0.00000 0.00000 + H 0.80495 -0.65728 0.03333 0.01910 -0.01981 -0.00422 -1269.17045 -574.84230 1627.53725 -0.00493 0.00000 0.00000 0.00000 +5 +time= 24.000 (fs) Energy= -8.21118 (Hartree) Temperature= 263.630 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02550 -0.01742 -0.00165 -0.00041 0.04310 -0.02168 760.22594 -476.51282 832.43020 0.13270 0.00000 0.00000 0.00000 + H -0.94092 -0.55738 -0.20028 -0.00719 -0.00321 0.00175 83.65180 820.89464 -1898.17510 -0.02831 0.00000 0.00000 0.00000 + H 0.14558 0.76776 -0.83981 -0.00447 -0.02328 0.02444 -950.35934 1089.00008 -1378.57175 -0.07259 0.00000 0.00000 0.00000 + H -0.01843 0.49308 0.96361 -0.00875 0.00359 0.00112 248.77621 -919.69804 1388.53397 -0.03059 0.00000 0.00000 0.00000 + H 0.80241 -0.67050 0.04699 0.02088 -0.02016 -0.00570 -253.77263 -1322.41985 1365.73740 -0.00121 0.00000 0.00000 0.00000 +5 +time= 25.000 (fs) Energy= -8.21133 (Hartree) Temperature= 202.755 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01769 -0.01684 0.00420 -0.00139 0.03676 -0.02356 780.74055 57.68118 584.66894 0.14351 0.00000 0.00000 0.00000 + H -0.94343 -0.54717 -0.22004 -0.00248 -0.00180 0.00490 -250.76621 1021.05014 -1975.72672 -0.03047 0.00000 0.00000 0.00000 + H 0.13405 0.77077 -0.84318 -0.00103 -0.02429 0.02724 -1153.17287 300.50602 -336.47594 -0.07181 0.00000 0.00000 0.00000 + H -0.02005 0.48920 0.97649 -0.00859 0.00251 -0.00173 -161.91781 -388.30088 1287.54729 -0.03128 0.00000 0.00000 0.00000 + H 0.81036 -0.69013 0.05627 0.01355 -0.01317 -0.00689 794.68988 -1962.63849 928.52520 -0.00996 0.00000 0.00000 0.00000 +5 +time= 26.000 (fs) Energy= -8.21235 (Hartree) Temperature= 231.216 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01000 -0.01113 0.00704 0.00003 0.02103 -0.02005 768.67373 571.02883 284.23820 0.15498 0.00000 0.00000 0.00000 + H -0.94725 -0.53421 -0.23947 0.00298 -0.00028 0.00812 -382.46987 1295.77068 -1943.36880 -0.03378 0.00000 0.00000 0.00000 + H 0.12189 0.76542 -0.83517 0.00313 -0.01973 0.02394 -1215.91236 -534.97264 801.22187 -0.06246 0.00000 0.00000 0.00000 + H -0.02599 0.49015 0.98650 -0.00770 0.00099 -0.00447 -594.62579 95.14984 1001.51623 -0.03254 0.00000 0.00000 0.00000 + H 0.82492 -0.71268 0.06015 0.00160 -0.00202 -0.00757 1455.95979 -2255.78635 387.40236 -0.02621 0.00000 0.00000 0.00000 +5 +time= 27.000 (fs) Energy= -8.21293 (Hartree) Temperature= 296.712 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00236 -0.00192 0.00709 0.00074 0.00047 -0.01100 764.56387 920.90718 4.90339 0.16020 0.00000 0.00000 0.00000 + H -0.94968 -0.51874 -0.25692 0.00731 0.00049 0.01077 -243.17762 1547.02461 -1744.95893 -0.03713 0.00000 0.00000 0.00000 + H 0.11117 0.75294 -0.81730 0.00768 -0.00940 0.01419 -1071.71120 -1247.58416 1786.68833 -0.04508 0.00000 0.00000 0.00000 + H -0.03582 0.49420 0.99237 -0.00620 -0.00049 -0.00643 -982.29657 405.50167 586.95762 -0.03474 0.00000 0.00000 0.00000 + H 0.84024 -0.73368 0.05833 -0.00948 0.00890 -0.00755 1532.16069 -2100.00254 -181.66205 -0.04325 0.00000 0.00000 0.00000 +5 +time= 28.000 (fs) Energy= -8.21225 (Hartree) Temperature= 317.075 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00537 0.00830 0.00528 -0.00063 -0.02157 0.00323 773.06314 1022.59792 -180.96425 0.15525 0.00000 0.00000 0.00000 + H -0.94849 -0.50201 -0.27051 0.00935 0.00016 0.01227 119.29154 1672.96136 -1358.78731 -0.03972 0.00000 0.00000 0.00000 + H 0.10424 0.73677 -0.79379 0.01220 0.00619 -0.00160 -693.07521 -1616.86225 2350.90527 -0.02099 0.00000 0.00000 0.00000 + H -0.04869 0.49900 0.99369 -0.00428 -0.00150 -0.00709 -1287.47274 480.08759 131.44383 -0.03778 0.00000 0.00000 0.00000 + H 0.85096 -0.74938 0.05138 -0.01659 0.01673 -0.00678 1071.68460 -1569.50113 -694.65055 -0.05677 0.00000 0.00000 0.00000 +5 +time= 29.000 (fs) Energy= -8.21061 (Hartree) Temperature= 249.520 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01310 0.01671 0.00325 -0.00371 -0.04050 0.01856 772.90172 840.62745 -203.23995 0.14222 0.00000 0.00000 0.00000 + H -0.94268 -0.48611 -0.27844 0.00874 -0.00117 0.01225 580.54584 1590.05614 -793.04716 -0.04057 0.00000 0.00000 0.00000 + H 0.10331 0.72266 -0.77136 0.01587 0.02317 -0.01928 -93.52961 -1411.66326 2242.84414 0.00352 0.00000 0.00000 0.00000 + H -0.06371 0.50212 0.99116 -0.00211 -0.00178 -0.00619 -1501.91375 312.02825 -253.31517 -0.04061 0.00000 0.00000 0.00000 + H 0.85352 -0.75782 0.04072 -0.01874 0.02026 -0.00531 256.47320 -844.57488 -1065.96390 -0.06457 0.00000 0.00000 0.00000 +5 +time= 30.000 (fs) Energy= -8.20988 (Hartree) Temperature= 149.812 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02050 0.02065 0.00296 -0.00749 -0.04754 0.02587 739.89736 394.61651 -28.46064 0.12961 0.00000 0.00000 0.00000 + H -0.93276 -0.47355 -0.27937 0.00564 -0.00319 0.01056 992.89107 1256.06162 -93.34358 -0.03876 0.00000 0.00000 0.00000 + H 0.10999 0.71712 -0.75740 0.01747 0.03298 -0.02943 668.24718 -553.82926 1396.63458 0.01572 0.00000 0.00000 0.00000 + H -0.08001 0.50157 0.98655 0.00014 -0.00125 -0.00374 -1630.36965 -55.21190 -460.79461 -0.04170 0.00000 0.00000 0.00000 + H 0.84665 -0.75911 0.02840 -0.01573 0.01897 -0.00327 -686.69566 -128.55650 -1232.48403 -0.06487 0.00000 0.00000 0.00000 +5 +time= 31.000 (fs) Energy= -8.21143 (Hartree) Temperature= 152.122 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02710 0.01866 0.00576 -0.01156 -0.03574 0.01829 660.31588 -199.17771 279.55944 0.12449 0.00000 0.00000 0.00000 + H -0.92053 -0.46650 -0.27309 0.00067 -0.00540 0.00735 1222.84049 704.79912 627.88096 -0.03411 0.00000 0.00000 0.00000 + H 0.12479 0.72384 -0.75589 0.01604 0.02865 -0.02459 1480.46055 672.44409 150.80351 0.00613 0.00000 0.00000 0.00000 + H -0.09681 0.49642 0.98209 0.00238 -0.00011 -0.00022 -1679.33939 -514.84433 -445.49593 -0.04035 0.00000 0.00000 0.00000 + H 0.83150 -0.75502 0.01644 -0.00756 0.01257 -0.00087 -1515.21314 408.52149 -1196.13101 -0.05615 0.00000 0.00000 0.00000 +5 +time= 32.000 (fs) Energy= -8.21329 (Hartree) Temperature= 271.240 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03239 0.01142 0.01132 -0.01644 -0.00907 0.00060 528.42391 -724.54589 556.07818 0.12392 0.00000 0.00000 0.00000 + H -0.90879 -0.46586 -0.26117 -0.00493 -0.00724 0.00318 1174.04835 64.26836 1192.62938 -0.02782 0.00000 0.00000 0.00000 + H 0.14670 0.74095 -0.76450 0.01185 0.01342 -0.00869 2190.28990 1711.02084 -861.09672 -0.01974 0.00000 0.00000 0.00000 + H -0.11334 0.48744 0.97951 0.00457 0.00119 0.00339 -1653.24195 -898.20892 -257.74304 -0.03745 0.00000 0.00000 0.00000 + H 0.81171 -0.74849 0.00601 0.00492 0.00168 0.00148 -1979.06032 653.28998 -1042.46444 -0.03892 0.00000 0.00000 0.00000 +5 +time= 33.000 (fs) Energy= -8.21291 (Hartree) Temperature= 337.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03574 0.00174 0.01778 -0.02217 0.02018 -0.01656 335.50744 -967.23460 645.96455 0.12222 0.00000 0.00000 0.00000 + H -0.90070 -0.47081 -0.24677 -0.00937 -0.00804 -0.00107 808.56821 -494.94603 1439.21875 -0.02215 0.00000 0.00000 0.00000 + H 0.17325 0.76271 -0.77656 0.00627 -0.00352 0.00818 2655.64302 2176.00145 -1206.55799 -0.04714 0.00000 0.00000 0.00000 + H -0.12894 0.47699 0.97946 0.00670 0.00207 0.00599 -1559.67083 -1045.05329 -5.46461 -0.03458 0.00000 0.00000 0.00000 + H 0.79302 -0.74313 -0.00286 0.01849 -0.01067 0.00338 -1869.55196 535.75974 -886.85605 -0.01834 0.00000 0.00000 0.00000 +5 +time= 34.000 (fs) Energy= -8.21098 (Hartree) Temperature= 255.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03644 -0.00662 0.02285 -0.02557 0.03995 -0.02721 70.31928 -836.58632 507.48366 0.12167 0.00000 0.00000 0.00000 + H -0.89895 -0.47924 -0.23358 -0.01086 -0.00728 -0.00445 175.52512 -842.96742 1319.96327 -0.01917 0.00000 0.00000 0.00000 + H 0.20125 0.78331 -0.78535 0.00067 -0.01618 0.01989 2799.87409 2059.36990 -878.37598 -0.06587 0.00000 0.00000 0.00000 + H -0.14302 0.46803 0.98164 0.00868 0.00212 0.00686 -1408.35265 -896.41109 218.32999 -0.03256 0.00000 0.00000 0.00000 + H 0.78164 -0.74252 -0.01080 0.02698 -0.01857 0.00483 -1137.93205 61.61728 -794.41791 -0.00407 0.00000 0.00000 0.00000 +5 +time= 35.000 (fs) Energy= -8.21000 (Hartree) Temperature= 139.082 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03393 -0.01064 0.02484 -0.02289 0.04366 -0.03110 -251.07518 -401.95090 198.67450 0.12828 0.00000 0.00000 0.00000 + H -0.90469 -0.48857 -0.22449 -0.00860 -0.00484 -0.00641 -574.34869 -933.34230 908.03126 -0.01968 0.00000 0.00000 0.00000 + H 0.22753 0.79871 -0.78632 -0.00412 -0.02298 0.02525 2627.64406 1540.23634 -97.50830 -0.07355 0.00000 0.00000 0.00000 + H -0.15502 0.46279 0.98524 0.01034 0.00125 0.00594 -1199.95011 -523.35339 360.14927 -0.03124 0.00000 0.00000 0.00000 + H 0.78138 -0.74834 -0.01836 0.02516 -0.01702 0.00625 -26.21470 -582.18918 -756.18939 -0.00380 0.00000 0.00000 0.00000 +5 +time= 36.000 (fs) Energy= -8.21075 (Hartree) Temperature= 134.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02828 -0.00908 0.02291 -0.01475 0.03285 -0.02929 -565.82804 155.66357 -193.09969 0.14160 0.00000 0.00000 0.00000 + H -0.91688 -0.49655 -0.22118 -0.00337 -0.00117 -0.00702 -1218.77534 -797.82267 331.94062 -0.02328 0.00000 0.00000 0.00000 + H 0.24969 0.80661 -0.77748 -0.00756 -0.02411 0.02478 2216.14572 790.38438 884.26172 -0.07150 0.00000 0.00000 0.00000 + H -0.16414 0.46193 0.98916 0.01144 -0.00032 0.00370 -912.44025 -86.11031 391.31260 -0.03056 0.00000 0.00000 0.00000 + H 0.79134 -0.75880 -0.02550 0.01414 -0.00722 0.00779 996.54448 -1046.17427 -713.57740 -0.01625 0.00000 0.00000 0.00000 +5 +time= 37.000 (fs) Energy= -8.21203 (Hartree) Temperature= 240.942 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02028 -0.00270 0.01703 -0.00570 0.01407 -0.02197 -799.24734 638.57636 -588.39688 0.15457 0.00000 0.00000 0.00000 + H -0.93247 -0.50168 -0.22403 0.00296 0.00287 -0.00671 -1558.87667 -512.69698 -285.89634 -0.02901 0.00000 0.00000 0.00000 + H 0.26652 0.80611 -0.75911 -0.00912 -0.01960 0.01880 1682.52580 -49.76950 1836.99430 -0.06113 0.00000 0.00000 0.00000 + H -0.16935 0.46437 0.99218 0.01177 -0.00219 0.00082 -520.94830 243.78892 302.33602 -0.03100 0.00000 0.00000 0.00000 + H 0.80663 -0.76941 -0.03155 0.00009 0.00486 0.00901 1528.73096 -1060.48251 -604.81308 -0.03344 0.00000 0.00000 0.00000 +5 +time= 38.000 (fs) Energy= -8.21261 (Hartree) Temperature= 356.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01110 0.00642 0.00789 0.00030 -0.00755 -0.00890 -918.52939 911.72968 -913.65789 0.16016 0.00000 0.00000 0.00000 + H -0.94758 -0.50328 -0.23253 0.00836 0.00639 -0.00601 -1511.65571 -160.61073 -849.48446 -0.03572 0.00000 0.00000 0.00000 + H 0.27798 0.79807 -0.73371 -0.00817 -0.00916 0.00735 1146.71156 -804.35743 2540.05630 -0.04299 0.00000 0.00000 0.00000 + H -0.16970 0.46786 0.99331 0.01119 -0.00391 -0.00191 -34.72266 348.85806 112.50205 -0.03298 0.00000 0.00000 0.00000 + H 0.82110 -0.77553 -0.03549 -0.01165 0.01420 0.00941 1446.75561 -612.73236 -394.31362 -0.04847 0.00000 0.00000 0.00000 +5 +time= 39.000 (fs) Energy= -8.21204 (Hartree) Temperature= 392.371 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00164 0.01555 -0.00305 0.00229 -0.02898 0.00864 -945.35811 913.52672 -1093.65318 0.15547 0.00000 0.00000 0.00000 + H -0.95888 -0.50145 -0.24541 0.01138 0.00866 -0.00534 -1129.99299 183.61778 -1288.45776 -0.04193 0.00000 0.00000 0.00000 + H 0.28522 0.78578 -0.70597 -0.00447 0.00642 -0.00837 723.45213 -1229.31839 2773.54907 -0.01903 0.00000 0.00000 0.00000 + H -0.16478 0.46973 0.99210 0.00963 -0.00502 -0.00380 492.26642 187.08798 -120.25847 -0.03609 0.00000 0.00000 0.00000 + H 0.82963 -0.77438 -0.03620 -0.01879 0.01888 0.00884 853.00740 115.20073 -70.80427 -0.05842 0.00000 0.00000 0.00000 +5 +time= 40.000 (fs) Energy= -8.21089 (Hartree) Temperature= 327.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00763 0.02187 -0.01368 0.00200 -0.04528 0.02559 -927.83965 631.64868 -1063.05532 0.14361 0.00000 0.00000 0.00000 + H -0.96450 -0.49698 -0.26099 0.01122 0.00921 -0.00494 -561.61902 446.44384 -1557.40077 -0.04579 0.00000 0.00000 0.00000 + H 0.29039 0.77496 -0.68227 0.00057 0.02247 -0.02367 517.20638 -1082.00204 2370.34404 0.00338 0.00000 0.00000 0.00000 + H -0.15497 0.46748 0.98902 0.00713 -0.00519 -0.00435 980.28531 -224.79130 -308.81933 -0.03898 0.00000 0.00000 0.00000 + H 0.82903 -0.76556 -0.03256 -0.02088 0.01871 0.00739 -59.40269 881.98571 364.00265 -0.06222 0.00000 0.00000 0.00000 +5 +time= 41.000 (fs) Energy= -8.21090 (Hartree) Temperature= 239.861 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01667 0.02298 -0.02174 0.00315 -0.04768 0.03376 -903.70153 110.50107 -806.10562 0.13270 0.00000 0.00000 0.00000 + H -0.96441 -0.49131 -0.27751 0.00763 0.00784 -0.00494 8.40363 567.24042 -1652.20345 -0.04564 0.00000 0.00000 0.00000 + H 0.29605 0.77183 -0.66860 0.00330 0.03011 -0.03061 566.38267 -312.88769 1366.65938 0.01176 0.00000 0.00000 0.00000 + H -0.14143 0.45931 0.98532 0.00384 -0.00425 -0.00338 1354.63171 -817.06905 -369.94080 -0.04007 0.00000 0.00000 0.00000 + H 0.81832 -0.75083 -0.02371 -0.01787 0.01386 0.00527 -1070.69826 1472.76763 884.70163 -0.05875 0.00000 0.00000 0.00000 +5 +time= 42.000 (fs) Energy= -8.21263 (Hartree) Temperature= 256.217 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02538 0.01790 -0.02575 0.00769 -0.03103 0.02893 -870.88500 -507.09169 -400.86435 0.12769 0.00000 0.00000 0.00000 + H -0.96034 -0.48594 -0.29386 0.00123 0.00479 -0.00533 407.71889 536.69870 -1634.59215 -0.04119 0.00000 0.00000 0.00000 + H 0.30359 0.77934 -0.66731 0.00087 0.02379 -0.02505 753.95571 751.50521 129.65983 -0.00062 0.00000 0.00000 0.00000 + H -0.12571 0.44482 0.98261 -0.00001 -0.00226 -0.00113 1571.95355 -1449.34433 -270.49834 -0.03875 0.00000 0.00000 0.00000 + H 0.79899 -0.73341 -0.00955 -0.00970 0.00459 0.00269 -1933.58280 1742.72025 1415.53445 -0.04713 0.00000 0.00000 0.00000 +5 +time= 43.000 (fs) Energy= -8.21380 (Hartree) Temperature= 356.819 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03331 0.00797 -0.02574 0.01264 -0.00175 0.01589 -793.47135 -993.63480 0.93838 0.12490 0.00000 0.00000 0.00000 + H -0.95516 -0.48174 -0.31007 -0.00618 0.00104 -0.00579 517.99311 420.37936 -1621.17954 -0.03446 0.00000 0.00000 0.00000 + H 0.31207 0.79508 -0.67554 -0.00505 0.00820 -0.01167 848.07631 1573.11600 -823.01270 -0.02620 0.00000 0.00000 0.00000 + H -0.10945 0.42560 0.98217 -0.00410 0.00044 0.00170 1625.69487 -1921.46323 -44.58836 -0.03564 0.00000 0.00000 0.00000 + H 0.77527 -0.71720 0.00881 0.00276 -0.00801 -0.00005 -2371.43957 1620.78482 1836.05026 -0.02860 0.00000 0.00000 0.00000 +5 +time= 44.000 (fs) Energy= -8.21258 (Hartree) Temperature= 377.813 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03984 -0.00356 -0.02304 0.01450 0.02712 0.00236 -652.31737 -1152.82974 269.42282 0.12093 0.00000 0.00000 0.00000 + H -0.95209 -0.47848 -0.32718 -0.01167 -0.00193 -0.00562 306.57967 325.90385 -1710.92322 -0.02905 0.00000 0.00000 0.00000 + H 0.31901 0.81344 -0.68754 -0.01061 -0.00779 0.00190 693.51816 1836.27648 -1200.06095 -0.05114 0.00000 0.00000 0.00000 + H -0.09424 0.40506 0.98458 -0.00804 0.00322 0.00413 1520.97104 -2054.72843 241.27206 -0.03195 0.00000 0.00000 0.00000 + H 0.75374 -0.70636 0.02923 0.01590 -0.02058 -0.00267 -2153.38021 1084.41173 2042.35588 -0.00879 0.00000 0.00000 0.00000 +5 +time= 45.000 (fs) Energy= -8.21036 (Hartree) Temperature= 263.408 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04456 -0.01286 -0.01942 0.01462 0.04423 -0.00751 -472.08529 -929.94323 362.56569 0.12021 0.00000 0.00000 0.00000 + H -0.95355 -0.47502 -0.34631 -0.01264 -0.00290 -0.00397 -145.80017 346.56272 -1912.98401 -0.02775 0.00000 0.00000 0.00000 + H 0.32196 0.82917 -0.69783 -0.01361 -0.01904 0.01155 294.91296 1573.33072 -1029.51282 -0.06693 0.00000 0.00000 0.00000 + H -0.08172 0.38716 0.98985 -0.01140 0.00534 0.00520 1252.02097 -1789.09727 527.52846 -0.02859 0.00000 0.00000 0.00000 + H 0.74119 -0.70448 0.04923 0.02315 -0.02750 -0.00518 -1255.59112 187.76283 1999.67052 0.00305 0.00000 0.00000 0.00000 +5 +time= 46.000 (fs) Energy= -8.20954 (Hartree) Temperature= 138.839 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04738 -0.01713 -0.01633 0.01655 0.04480 -0.01233 -281.82675 -427.53629 309.30787 0.12821 0.00000 0.00000 0.00000 + H -0.95994 -0.46975 -0.36771 -0.00866 -0.00180 -0.00055 -639.58960 526.27031 -2140.66614 -0.03071 0.00000 0.00000 0.00000 + H 0.31951 0.83879 -0.70272 -0.01375 -0.02433 0.01642 -244.71829 961.62482 -488.37614 -0.07189 0.00000 0.00000 0.00000 + H -0.07347 0.37506 0.99747 -0.01379 0.00621 0.00431 825.13337 -1210.79948 761.78180 -0.02623 0.00000 0.00000 0.00000 + H 0.74131 -0.71294 0.06650 0.01975 -0.02473 -0.00780 11.97729 -846.26037 1727.60961 0.00062 0.00000 0.00000 0.00000 +5 +time= 47.000 (fs) Energy= -8.21038 (Hartree) Temperature= 120.215 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04811 -0.01554 -0.01463 0.02017 0.03191 -0.01183 -73.60360 159.06481 169.45832 0.14258 0.00000 0.00000 0.00000 + H -0.96924 -0.46134 -0.39038 -0.00168 0.00038 0.00405 -929.36198 840.99116 -2266.77288 -0.03610 0.00000 0.00000 0.00000 + H 0.31167 0.84045 -0.70042 -0.01130 -0.02373 0.01666 -783.89982 166.67641 229.30100 -0.06724 0.00000 0.00000 0.00000 + H -0.07059 0.36998 1.00634 -0.01499 0.00568 0.00155 288.20849 -507.97513 887.18860 -0.02563 0.00000 0.00000 0.00000 + H 0.75257 -0.72962 0.07909 0.00788 -0.01407 -0.01037 1126.03273 -1668.20244 1259.15901 -0.01362 0.00000 0.00000 0.00000 +5 +time= 48.000 (fs) Energy= -8.21142 (Hartree) Temperature= 186.586 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04636 -0.00915 -0.01451 0.02186 0.01196 -0.00625 175.72494 638.94353 11.60717 0.15522 0.00000 0.00000 0.00000 + H -0.97775 -0.44926 -0.41225 0.00541 0.00235 0.00862 -850.85524 1208.83735 -2187.02184 -0.04186 0.00000 0.00000 0.00000 + H 0.29987 0.83388 -0.69100 -0.00645 -0.01719 0.01222 -1179.63550 -657.91682 942.24879 -0.05420 0.00000 0.00000 0.00000 + H -0.07344 0.37113 1.01491 -0.01497 0.00411 -0.00232 -284.79123 115.47716 857.17471 -0.02734 0.00000 0.00000 0.00000 + H 0.76942 -0.74986 0.08552 -0.00581 -0.00109 -0.01220 1685.09740 -2024.02717 642.93762 -0.03182 0.00000 0.00000 0.00000 +5 +time= 49.000 (fs) Energy= -8.21156 (Hartree) Temperature= 251.135 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04178 -0.00026 -0.01548 0.01921 -0.01033 0.00384 457.32809 889.72794 -96.32133 0.15942 0.00000 0.00000 0.00000 + H -0.98172 -0.43398 -0.43079 0.01039 0.00323 0.01204 -397.67253 1527.24631 -1854.42830 -0.04657 0.00000 0.00000 0.00000 + H 0.28674 0.82075 -0.67633 0.00060 -0.00475 0.00311 -1313.30387 -1312.09696 1466.89702 -0.03387 0.00000 0.00000 0.00000 + H -0.08178 0.37629 1.02155 -0.01384 0.00214 -0.00612 -834.72131 515.89863 663.97992 -0.03120 0.00000 0.00000 0.00000 + H 0.78537 -0.76876 0.08513 -0.01633 0.00976 -0.01277 1595.73685 -1889.87416 -38.84124 -0.04778 0.00000 0.00000 0.00000 +5 +time= 50.000 (fs) Energy= -8.21074 (Hartree) Temperature= 256.096 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03453 0.00832 -0.01640 0.01278 -0.03139 0.01643 724.98879 858.19104 -92.02656 0.15378 0.00000 0.00000 0.00000 + H -0.97874 -0.41698 -0.44360 0.01212 0.00273 0.01357 298.83656 1700.43012 -1281.06705 -0.04907 0.00000 0.00000 0.00000 + H 0.27570 0.80530 -0.66018 0.00879 0.01165 -0.00914 -1103.88505 -1545.63040 1615.04799 -0.00981 0.00000 0.00000 0.00000 + H -0.09514 0.38259 1.02508 -0.01179 0.00039 -0.00876 -1335.85384 630.34908 352.97530 -0.03610 0.00000 0.00000 0.00000 + H 0.79520 -0.78286 0.07832 -0.02187 0.01660 -0.01200 982.93344 -1410.17358 -681.03449 -0.05880 0.00000 0.00000 0.00000 +5 +time= 51.000 (fs) Energy= -8.21013 (Hartree) Temperature= 214.350 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02527 0.01376 -0.01573 0.00560 -0.04489 0.02623 926.17876 543.06250 67.24109 0.14323 0.00000 0.00000 0.00000 + H -0.96831 -0.40044 -0.44887 0.01031 0.00094 0.01289 1042.98598 1654.30802 -526.69316 -0.04813 0.00000 0.00000 0.00000 + H 0.27039 0.79363 -0.64756 0.01540 0.02577 -0.01953 -530.90820 -1166.78411 1262.13448 0.00879 0.00000 0.00000 0.00000 + H -0.11294 0.38723 1.02521 -0.00905 -0.00072 -0.00947 -1779.29678 463.56663 12.84689 -0.04026 0.00000 0.00000 0.00000 + H 0.79573 -0.79073 0.06647 -0.02221 0.01883 -0.01002 53.08675 -786.39628 -1185.64352 -0.06363 0.00000 0.00000 0.00000 +5 +time= 52.000 (fs) Energy= -8.21131 (Hartree) Temperature= 221.194 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01490 0.01390 -0.01203 0.00077 -0.04240 0.02639 1037.00062 14.13685 369.35401 0.13536 0.00000 0.00000 0.00000 + H -0.95191 -0.38680 -0.44588 0.00527 -0.00179 0.00997 1639.67868 1363.57471 298.96243 -0.04297 0.00000 0.00000 0.00000 + H 0.27348 0.79118 -0.64259 0.01719 0.02918 -0.02129 308.99034 -245.51502 496.69289 0.01067 0.00000 0.00000 0.00000 + H -0.13445 0.38808 1.02259 -0.00588 -0.00104 -0.00795 -2151.79261 85.23427 -262.19733 -0.04221 0.00000 0.00000 0.00000 + H 0.78613 -0.79278 0.05153 -0.01731 0.01602 -0.00706 -959.89925 -205.65210 -1493.82798 -0.06085 0.00000 0.00000 0.00000 +5 +time= 53.000 (fs) Energy= -8.21376 (Hartree) Temperature= 350.238 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00416 0.00833 -0.00484 -0.00188 -0.02189 0.01553 1074.01251 -556.96776 718.81991 0.13186 0.00000 0.00000 0.00000 + H -0.93255 -0.37793 -0.43558 -0.00199 -0.00483 0.00522 1936.07985 886.64169 1030.02227 -0.03436 0.00000 0.00000 0.00000 + H 0.28536 0.79916 -0.64573 0.01352 0.01966 -0.01277 1187.23965 798.45320 -313.85916 -0.00648 0.00000 0.00000 0.00000 + H -0.15869 0.38447 1.01841 -0.00250 -0.00070 -0.00452 -2424.10415 -360.91402 -418.08935 -0.04172 0.00000 0.00000 0.00000 + H 0.76823 -0.79090 0.03541 -0.00713 0.00776 -0.00344 -1790.31346 188.64374 -1611.63355 -0.04929 0.00000 0.00000 0.00000 +5 +time= 54.000 (fs) Energy= -8.21466 (Hartree) Temperature= 500.420 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00650 -0.00109 0.00492 -0.00566 0.00854 -0.00027 1066.35312 -941.69512 976.56167 0.12752 0.00000 0.00000 0.00000 + H -0.91413 -0.37432 -0.42076 -0.00941 -0.00729 -0.00033 1842.03156 361.08700 1482.32882 -0.02493 0.00000 0.00000 0.00000 + H 0.30391 0.81397 -0.65329 0.00706 0.00388 0.00044 1855.04724 1481.38872 -755.90265 -0.03262 0.00000 0.00000 0.00000 + H -0.18434 0.37759 1.01387 0.00094 -0.00004 -0.00008 -2564.62077 -688.48637 -453.68773 -0.03972 0.00000 0.00000 0.00000 + H 0.74667 -0.78808 0.01942 0.00707 -0.00505 0.00021 -2156.40168 281.26233 -1599.40641 -0.03025 0.00000 0.00000 0.00000 +5 +time= 55.000 (fs) Energy= -8.21286 (Hartree) Temperature= 498.172 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01664 -0.01080 0.01541 -0.01189 0.03642 -0.01428 1013.67567 -971.21053 1049.13024 0.12094 0.00000 0.00000 0.00000 + H -0.90061 -0.37490 -0.40534 -0.01418 -0.00825 -0.00511 1352.09217 -57.86858 1542.36948 -0.01805 0.00000 0.00000 0.00000 + H 0.32568 0.83016 -0.65998 0.00078 -0.01037 0.01193 2177.46960 1618.81953 -668.46865 -0.05536 0.00000 0.00000 0.00000 + H -0.20998 0.37004 1.00997 0.00436 0.00045 0.00420 -2564.10686 -754.67035 -390.18737 -0.03713 0.00000 0.00000 0.00000 + H 0.72815 -0.78836 0.00415 0.02089 -0.01818 0.00323 -1851.57173 -27.40337 -1526.91967 -0.01039 0.00000 0.00000 0.00000 +5 +time= 56.000 (fs) Energy= -8.21046 (Hartree) Temperature= 341.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02553 -0.01701 0.02470 -0.01710 0.05053 -0.02404 889.37627 -621.05121 928.72685 0.11886 0.00000 0.00000 0.00000 + H -0.89482 -0.37753 -0.39302 -0.01407 -0.00721 -0.00774 579.18328 -262.33347 1231.24480 -0.01585 0.00000 0.00000 0.00000 + H 0.34715 0.84333 -0.66146 -0.00383 -0.01945 0.01891 2146.50021 1317.09910 -148.31780 -0.06837 0.00000 0.00000 0.00000 + H -0.23437 0.36471 1.00747 0.00764 0.00039 0.00720 -2439.11730 -532.93582 -250.17476 -0.03422 0.00000 0.00000 0.00000 + H 0.71907 -0.79557 -0.01025 0.02726 -0.02413 0.00561 -907.92774 -721.68200 -1439.67088 -0.00042 0.00000 0.00000 0.00000 +5 +time= 57.000 (fs) Energy= -8.20980 (Hartree) Temperature= 200.841 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03245 -0.01722 0.03130 -0.01770 0.04593 -0.02957 691.22198 -20.83603 659.70723 0.12680 0.00000 0.00000 0.00000 + H -0.89724 -0.37980 -0.38621 -0.00897 -0.00445 -0.00786 -242.51491 -226.97606 681.69050 -0.01824 0.00000 0.00000 0.00000 + H 0.36551 0.85089 -0.65535 -0.00639 -0.02273 0.02106 1836.54242 755.66127 611.31113 -0.07088 0.00000 0.00000 0.00000 + H -0.25640 0.36348 1.00678 0.01063 -0.00038 0.00829 -2202.94244 -123.71087 -68.99571 -0.03130 0.00000 0.00000 0.00000 + H 0.72210 -0.81080 -0.02367 0.02232 -0.01824 0.00800 302.84947 -1522.90372 -1341.96361 -0.00639 0.00000 0.00000 0.00000 +5 +time= 58.000 (fs) Energy= -8.21048 (Hartree) Temperature= 186.210 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03708 -0.01116 0.03427 -0.01552 0.02716 -0.03050 463.59524 605.95704 297.51675 0.14077 0.00000 0.00000 0.00000 + H -0.90567 -0.37992 -0.38566 -0.00099 -0.00082 -0.00620 -842.53378 -12.03825 54.90960 -0.02370 0.00000 0.00000 0.00000 + H 0.37924 0.85162 -0.64123 -0.00672 -0.02030 0.01861 1372.95231 73.07531 1411.34910 -0.06414 0.00000 0.00000 0.00000 + H -0.27485 0.36640 1.00776 0.01321 -0.00179 0.00743 -1844.60854 292.06037 97.78486 -0.02948 0.00000 0.00000 0.00000 + H 0.73459 -0.83074 -0.03562 0.00990 -0.00417 0.01058 1249.17019 -1994.04263 -1195.30561 -0.02345 0.00000 0.00000 0.00000 +5 +time= 59.000 (fs) Energy= -8.21083 (Hartree) Temperature= 242.781 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03959 -0.00064 0.03328 -0.01469 0.00240 -0.02564 251.23119 1052.17852 -99.38767 0.15183 0.00000 0.00000 0.00000 + H -0.91611 -0.37714 -0.39088 0.00701 0.00267 -0.00393 -1044.45594 277.34717 -522.02762 -0.03049 0.00000 0.00000 0.00000 + H 0.38823 0.84564 -0.62058 -0.00448 -0.01209 0.01162 898.82218 -598.25926 2065.02600 -0.04934 0.00000 0.00000 0.00000 + H -0.28835 0.37175 1.00969 0.01518 -0.00349 0.00512 -1350.50031 535.37648 193.77370 -0.02998 0.00000 0.00000 0.00000 + H 0.75054 -0.84953 -0.04512 -0.00308 0.01051 0.01273 1594.29916 -1878.72343 -950.09620 -0.04203 0.00000 0.00000 0.00000 +5 +time= 60.000 (fs) Energy= -8.21011 (Hartree) Temperature= 268.854 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04014 0.01137 0.02868 -0.01716 -0.02281 -0.01478 54.87785 1200.96470 -460.20504 0.15428 0.00000 0.00000 0.00000 + H -0.92451 -0.37170 -0.40059 0.01281 0.00534 -0.00198 -839.65015 544.23975 -971.35817 -0.03706 0.00000 0.00000 0.00000 + H 0.39369 0.83500 -0.59663 0.00042 0.00149 0.00063 545.91568 -1063.72753 2395.05233 -0.02812 0.00000 0.00000 0.00000 + H -0.29579 0.37675 1.01163 0.01626 -0.00502 0.00221 -743.96450 499.54743 193.94086 -0.03290 0.00000 0.00000 0.00000 + H 0.76367 -0.86188 -0.05092 -0.01240 0.02093 0.01379 1313.76440 -1235.16309 -579.79724 -0.05620 0.00000 0.00000 0.00000 +5 +time= 61.000 (fs) Energy= -8.20892 (Hartree) Temperature= 224.390 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03854 0.02157 0.02161 -0.02140 -0.04396 -0.00075 -160.11776 1019.79999 -706.49177 0.14852 0.00000 0.00000 0.00000 + H -0.92806 -0.36451 -0.41315 0.01519 0.00677 -0.00096 -355.16369 718.71018 -1255.55157 -0.04182 0.00000 0.00000 0.00000 + H 0.39794 0.82413 -0.57407 0.00686 0.01731 -0.01168 425.63404 -1086.98143 2256.00530 -0.00557 0.00000 0.00000 0.00000 + H -0.29668 0.37837 1.01286 0.01620 -0.00592 -0.00034 -88.42397 162.50605 122.42180 -0.03694 0.00000 0.00000 0.00000 + H 0.76932 -0.86488 -0.05176 -0.01691 0.02564 0.01357 564.67582 -299.97747 -83.70358 -0.06418 0.00000 0.00000 0.00000 +5 +time= 62.000 (fs) Energy= -8.20889 (Hartree) Temperature= 162.306 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03430 0.02697 0.01378 -0.02345 -0.05363 0.01032 -424.18037 540.36084 -783.07996 0.14056 0.00000 0.00000 0.00000 + H -0.92587 -0.35696 -0.42692 0.01366 0.00674 -0.00114 218.70919 755.41623 -1377.66653 -0.04312 0.00000 0.00000 0.00000 + H 0.40387 0.81874 -0.55785 0.01156 0.02805 -0.01967 592.29815 -538.68115 1622.16763 0.00796 0.00000 0.00000 0.00000 + H -0.29131 0.37407 1.01324 0.01478 -0.00588 -0.00179 536.51751 -429.74846 37.77412 -0.04016 0.00000 0.00000 0.00000 + H 0.76491 -0.85825 -0.04658 -0.01663 0.02456 0.01217 -441.08198 663.10448 517.06614 -0.06524 0.00000 0.00000 0.00000 +5 +time= 63.000 (fs) Energy= -8.21116 (Hartree) Temperature= 200.488 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02703 0.02576 0.00677 -0.01960 -0.04473 0.01310 -726.68189 -121.04536 -700.60450 0.13621 0.00000 0.00000 0.00000 + H -0.91896 -0.35044 -0.44088 0.00826 0.00521 -0.00262 691.48519 651.42637 -1396.23173 -0.03993 0.00000 0.00000 0.00000 + H 0.41350 0.82277 -0.55081 0.01083 0.02656 -0.01851 963.55328 402.66932 704.29510 0.00319 0.00000 0.00000 0.00000 + H -0.28065 0.36245 1.01318 0.01198 -0.00480 -0.00179 1066.47654 -1162.78093 -5.53113 -0.04126 0.00000 0.00000 0.00000 + H 0.75025 -0.84387 -0.03494 -0.01152 0.01767 0.00977 -1466.35006 1438.12485 1164.89453 -0.05820 0.00000 0.00000 0.00000 +5 +time= 64.000 (fs) Energy= -8.21407 (Hartree) Temperature= 371.227 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01697 0.01823 0.00134 -0.01092 -0.01879 0.00859 -1006.78507 -752.63963 -543.63770 0.13359 0.00000 0.00000 0.00000 + H -0.90988 -0.34577 -0.45514 -0.00005 0.00248 -0.00513 907.97805 467.21379 -1425.84674 -0.03302 0.00000 0.00000 0.00000 + H 0.42659 0.83548 -0.55180 0.00465 0.01380 -0.00966 1308.77576 1270.93298 -98.83160 -0.01786 0.00000 0.00000 0.00000 + H -0.26596 0.34394 1.01331 0.00795 -0.00276 -0.00052 1468.88540 -1850.43749 12.80645 -0.04022 0.00000 0.00000 0.00000 + H 0.72788 -0.82514 -0.01734 -0.00164 0.00522 0.00665 -2237.06932 1873.01966 1759.95409 -0.04249 0.00000 0.00000 0.00000 +5 +time= 65.000 (fs) Energy= -8.21473 (Hartree) Temperature= 523.723 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00501 0.00701 -0.00279 -0.00212 0.01373 0.00212 -1195.50915 -1122.11434 -412.39773 0.12742 0.00000 0.00000 0.00000 + H -0.90216 -0.34272 -0.47101 -0.00890 -0.00062 -0.00775 771.85719 304.72934 -1587.14395 -0.02529 0.00000 0.00000 0.00000 + H 0.44066 0.85219 -0.55657 -0.00335 -0.00239 0.00096 1406.84999 1671.23945 -476.96600 -0.04339 0.00000 0.00000 0.00000 + H -0.24865 0.32111 1.01417 0.00306 -0.00007 0.00139 1730.88610 -2283.49038 86.08560 -0.03783 0.00000 0.00000 0.00000 + H 0.70320 -0.80661 0.00463 0.01131 -0.01063 0.00326 -2467.98946 1852.97374 2196.51812 -0.02091 0.00000 0.00000 0.00000 +5 +time= 66.000 (fs) Energy= -8.21292 (Hartree) Temperature= 509.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00768 -0.00392 -0.00636 0.00444 0.03958 -0.00309 -1269.18006 -1093.57659 -356.97341 0.12000 0.00000 0.00000 0.00000 + H -0.89939 -0.34020 -0.49030 -0.01480 -0.00290 -0.00887 277.18692 252.51126 -1928.66259 -0.02065 0.00000 0.00000 0.00000 + H 0.45255 0.86757 -0.56040 -0.00979 -0.01539 0.00895 1189.25473 1538.29981 -383.10406 -0.06273 0.00000 0.00000 0.00000 + H -0.23034 0.29789 1.01621 -0.00215 0.00277 0.00304 1831.31361 -2321.15385 203.94926 -0.03462 0.00000 0.00000 0.00000 + H 0.68339 -0.79347 0.02880 0.02230 -0.02405 -0.00005 -1980.79774 1314.43400 2416.80462 -0.00199 0.00000 0.00000 0.00000 +5 +time= 67.000 (fs) Energy= -8.21120 (Hartree) Temperature= 381.484 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02014 -0.01085 -0.01011 0.01085 0.04882 -0.00610 -1246.09634 -693.08670 -375.76207 0.12021 0.00000 0.00000 0.00000 + H -0.90380 -0.33668 -0.51410 -0.01500 -0.00349 -0.00697 -441.30989 351.89092 -2379.52977 -0.02160 0.00000 0.00000 0.00000 + H 0.45977 0.87785 -0.55987 -0.01331 -0.02270 0.01302 722.30866 1027.45849 52.77857 -0.07162 0.00000 0.00000 0.00000 + H -0.21290 0.27836 1.01972 -0.00707 0.00511 0.00353 1743.91163 -1953.87512 350.95182 -0.03092 0.00000 0.00000 0.00000 + H 0.67460 -0.78971 0.05301 0.02455 -0.02769 -0.00348 -878.91987 375.17401 2421.19964 0.00394 0.00000 0.00000 0.00000 +5 +time= 68.000 (fs) Energy= -8.21112 (Hartree) Temperature= 300.910 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03152 -0.01179 -0.01456 0.01842 0.03997 -0.00607 -1137.51151 -93.57259 -444.35031 0.13137 0.00000 0.00000 0.00000 + H -0.91494 -0.33087 -0.54185 -0.00957 -0.00243 -0.00188 -1114.23666 581.27209 -2775.56510 -0.02771 0.00000 0.00000 0.00000 + H 0.46115 0.88097 -0.55333 -0.01374 -0.02406 0.01326 137.89583 312.07712 653.67080 -0.07017 0.00000 0.00000 0.00000 + H -0.19818 0.26525 1.02457 -0.01112 0.00642 0.00224 1472.04048 -1310.74495 485.14744 -0.02771 0.00000 0.00000 0.00000 + H 0.67857 -0.79561 0.07520 0.01611 -0.01982 -0.00751 397.33695 -589.50958 2218.66513 -0.00578 0.00000 0.00000 0.00000 +5 +time= 69.000 (fs) Energy= -8.21152 (Hartree) Temperature= 306.858 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04086 -0.00705 -0.01982 0.02420 0.01994 -0.00222 -933.87820 473.59466 -526.67028 0.14650 0.00000 0.00000 0.00000 + H -0.92954 -0.32221 -0.57121 -0.00130 -0.00057 0.00488 -1459.80385 865.37807 -2936.16737 -0.03649 0.00000 0.00000 0.00000 + H 0.45708 0.87625 -0.54078 -0.01100 -0.01953 0.00995 -407.76810 -472.26477 1255.43034 -0.05972 0.00000 0.00000 0.00000 + H -0.18756 0.25926 1.02999 -0.01403 0.00652 -0.00075 1061.28606 -598.74105 542.24410 -0.02647 0.00000 0.00000 0.00000 + H 0.69182 -0.80730 0.09322 0.00223 -0.00627 -0.01175 1325.26787 -1168.74709 1802.16021 -0.02381 0.00000 0.00000 0.00000 +5 +time= 70.000 (fs) Energy= -8.21087 (Hartree) Temperature= 312.283 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04731 0.00124 -0.02558 0.02495 -0.00386 0.00540 -644.99534 829.48081 -575.99975 0.15616 0.00000 0.00000 0.00000 + H -0.94292 -0.31110 -0.59868 0.00651 0.00113 0.01117 -1338.46156 1111.36327 -2747.06171 -0.04531 0.00000 0.00000 0.00000 + H 0.44947 0.86457 -0.52365 -0.00496 -0.00915 0.00328 -760.51997 -1167.84150 1713.18081 -0.04164 0.00000 0.00000 0.00000 + H -0.18191 0.25917 1.03468 -0.01576 0.00569 -0.00458 565.69551 -9.42140 468.83494 -0.02792 0.00000 0.00000 0.00000 + H 0.70816 -0.81942 0.10513 -0.01060 0.00622 -0.01515 1633.12094 -1212.80419 1191.61116 -0.04129 0.00000 0.00000 0.00000 +5 +time= 71.000 (fs) Energy= -8.20906 (Hartree) Temperature= 248.017 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05053 0.01014 -0.03100 0.02025 -0.02694 0.01556 -322.21384 889.90315 -542.09296 0.15598 0.00000 0.00000 0.00000 + H -0.95095 -0.29866 -0.62064 0.01164 0.00209 0.01538 -802.26184 1244.39761 -2195.26431 -0.05221 0.00000 0.00000 0.00000 + H 0.44159 0.84905 -0.50469 0.00382 0.00592 -0.00579 -787.57756 -1551.94793 1895.60598 -0.01865 0.00000 0.00000 0.00000 + H -0.18179 0.26260 1.03726 -0.01642 0.00444 -0.00797 11.73269 343.58314 257.97885 -0.03130 0.00000 0.00000 0.00000 + H 0.72154 -0.82781 0.10976 -0.01917 0.01444 -0.01696 1338.41729 -838.73562 462.50832 -0.05382 0.00000 0.00000 0.00000 +5 +time= 72.000 (fs) Energy= -8.20735 (Hartree) Temperature= 130.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05088 0.01657 -0.03486 0.01336 -0.04421 0.02490 -35.34166 642.88195 -385.62133 0.14856 0.00000 0.00000 0.00000 + H -0.95123 -0.28651 -0.63418 0.01311 0.00210 0.01664 -28.33297 1214.38748 -1354.09054 -0.05561 0.00000 0.00000 0.00000 + H 0.43760 0.83499 -0.48758 0.01264 0.02100 -0.01442 -399.30189 -1406.00169 1711.28876 0.00224 0.00000 0.00000 0.00000 + H -0.18774 0.26685 1.03684 -0.01613 0.00325 -0.00986 -594.98053 425.13602 -41.67204 -0.03490 0.00000 0.00000 0.00000 + H 0.72756 -0.83050 0.10696 -0.02284 0.01774 -0.01702 601.88894 -269.24479 -279.75889 -0.06029 0.00000 0.00000 0.00000 +5 +time= 73.000 (fs) Energy= -8.20771 (Hartree) Temperature= 59.116 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04916 0.01798 -0.03588 0.00951 -0.04806 0.02886 171.79013 140.63051 -101.59679 0.14094 0.00000 0.00000 0.00000 + H -0.94354 -0.27648 -0.63776 0.01066 0.00116 0.01467 769.30498 1003.11641 -358.81198 -0.05420 0.00000 0.00000 0.00000 + H 0.44133 0.82801 -0.47569 0.01663 0.02823 -0.01823 373.03559 -697.66673 1188.49878 0.01044 0.00000 0.00000 0.00000 + H -0.20017 0.26952 1.03336 -0.01501 0.00240 -0.00967 -1243.23278 266.42126 -347.99182 -0.03708 0.00000 0.00000 0.00000 + H 0.72384 -0.82767 0.09756 -0.02165 0.01614 -0.01537 -371.45267 283.75436 -940.36391 -0.06010 0.00000 0.00000 0.00000 +5 +time= 74.000 (fs) Energy= -8.21055 (Hartree) Temperature= 143.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04601 0.01322 -0.03327 0.01132 -0.03378 0.02519 315.38577 -475.72394 260.49883 0.13702 0.00000 0.00000 0.00000 + H -0.92952 -0.26999 -0.63172 0.00459 -0.00053 0.00960 1401.52552 648.94778 604.19365 -0.04753 0.00000 0.00000 0.00000 + H 0.45431 0.83077 -0.47034 0.01277 0.02290 -0.01492 1297.84443 275.28543 535.52691 0.00013 0.00000 0.00000 0.00000 + H -0.21906 0.26921 1.02750 -0.01313 0.00194 -0.00744 -1888.61350 -30.51611 -586.52676 -0.03734 0.00000 0.00000 0.00000 + H 0.71045 -0.82102 0.08292 -0.01542 0.00939 -0.01217 -1339.93344 664.93777 -1463.21329 -0.05228 0.00000 0.00000 0.00000 +5 +time= 75.000 (fs) Energy= -8.21343 (Hartree) Temperature= 349.112 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04143 0.00333 -0.02716 0.01526 -0.00565 0.01649 458.09710 -989.13131 610.71501 0.13298 0.00000 0.00000 0.00000 + H -0.91224 -0.26743 -0.61849 -0.00386 -0.00251 0.00226 1728.58787 256.13771 1323.46596 -0.03705 0.00000 0.00000 0.00000 + H 0.47459 0.84114 -0.46990 0.00345 0.00896 -0.00695 2028.00672 1037.13113 43.82510 -0.02290 0.00000 0.00000 0.00000 + H -0.24360 0.26616 1.02035 -0.01052 0.00169 -0.00380 -2454.05925 -304.85166 -714.88796 -0.03651 0.00000 0.00000 0.00000 + H 0.69029 -0.81340 0.06463 -0.00419 -0.00249 -0.00779 -2015.25804 762.06339 -1829.95396 -0.03652 0.00000 0.00000 0.00000 +5 +time= 76.000 (fs) Energy= -8.21376 (Hartree) Temperature= 495.530 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03499 -0.00864 -0.01846 0.01561 0.02592 0.00703 643.93139 -1196.56249 870.71684 0.12493 0.00000 0.00000 0.00000 + H -0.89557 -0.26788 -0.60220 -0.01201 -0.00397 -0.00542 1666.13916 -44.99409 1628.55751 -0.02625 0.00000 0.00000 0.00000 + H 0.49787 0.85420 -0.47103 -0.00630 -0.00576 0.00135 2328.04734 1306.43276 -112.64289 -0.04695 0.00000 0.00000 0.00000 + H -0.27227 0.26215 1.01315 -0.00719 0.00129 0.00019 -2867.57397 -401.91459 -719.83295 -0.03580 0.00000 0.00000 0.00000 + H 0.66915 -0.80875 0.04425 0.00998 -0.01741 -0.00300 -2113.92401 464.43611 -2037.64323 -0.01593 0.00000 0.00000 0.00000 +5 +time= 77.000 (fs) Energy= -8.21216 (Hartree) Temperature= 478.044 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02647 -0.01867 -0.00835 0.01174 0.04928 -0.00109 851.59291 -1003.48409 1010.49629 0.11762 0.00000 0.00000 0.00000 + H -0.88337 -0.26938 -0.58746 -0.01629 -0.00411 -0.01079 1220.69318 -150.06097 1474.26287 -0.01918 0.00000 0.00000 0.00000 + H 0.51955 0.86540 -0.47045 -0.01327 -0.01635 0.00738 2167.99024 1120.11257 58.02442 -0.06358 0.00000 0.00000 0.00000 + H -0.30326 0.25965 1.00706 -0.00322 0.00039 0.00341 -3098.40675 -249.13953 -609.12189 -0.03542 0.00000 0.00000 0.00000 + H 0.65422 -0.81177 0.02333 0.02115 -0.02911 0.00114 -1493.52131 -301.56289 -2091.57277 0.00056 0.00000 0.00000 0.00000 +5 +time= 78.000 (fs) Energy= -8.21137 (Hartree) Temperature= 394.472 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01619 -0.02331 0.00202 0.00738 0.05487 -0.00797 1028.08001 -463.62199 1037.64124 0.12015 0.00000 0.00000 0.00000 + H -0.87791 -0.26952 -0.57771 -0.01433 -0.00266 -0.01197 545.43447 -14.13667 975.04371 -0.01806 0.00000 0.00000 0.00000 + H 0.53601 0.87199 -0.46596 -0.01653 -0.02139 0.01049 1646.44181 658.52601 448.97403 -0.06992 0.00000 0.00000 0.00000 + H -0.33475 0.26074 1.00288 0.00117 -0.00113 0.00506 -3149.73809 108.55282 -417.66428 -0.03471 0.00000 0.00000 0.00000 + H 0.65087 -0.82577 0.00314 0.02236 -0.02962 0.00437 -334.42104 -1399.93440 -2019.26392 0.00254 0.00000 0.00000 0.00000 +5 +time= 79.000 (fs) Energy= -8.21222 (Hartree) Temperature= 394.930 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00469 -0.02098 0.01171 0.00417 0.04166 -0.01384 1149.93873 233.22543 968.45506 0.13354 0.00000 0.00000 0.00000 + H -0.87864 -0.26627 -0.57423 -0.00692 -0.00015 -0.00922 -73.08344 325.40424 348.19468 -0.02220 0.00000 0.00000 0.00000 + H 0.54526 0.87276 -0.45668 -0.01604 -0.02081 0.01068 924.41516 77.44149 927.68292 -0.06632 0.00000 0.00000 0.00000 + H -0.36496 0.26598 1.00078 0.00570 -0.00311 0.00497 -3021.01364 524.27148 -210.80936 -0.03361 0.00000 0.00000 0.00000 + H 0.65941 -0.84974 -0.01540 0.01310 -0.01757 0.00737 853.63685 -2397.16144 -1853.87193 -0.01141 0.00000 0.00000 0.00000 +5 +time= 80.000 (fs) Energy= -8.21282 (Hartree) Temperature= 470.058 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00755 -0.01254 0.01988 -0.00090 0.01731 -0.01739 1224.70897 844.13713 816.77957 0.14859 0.00000 0.00000 0.00000 + H -0.88227 -0.25870 -0.57626 0.00268 0.00248 -0.00453 -362.56631 756.69844 -203.53467 -0.02905 0.00000 0.00000 0.00000 + H 0.54715 0.86764 -0.44307 -0.01174 -0.01459 0.00794 189.43710 -512.16802 1360.69412 -0.05399 0.00000 0.00000 0.00000 + H -0.39198 0.27409 1.00013 0.01005 -0.00518 0.00354 -2701.43420 810.36540 -64.83451 -0.03326 0.00000 0.00000 0.00000 + H 0.67497 -0.87812 -0.03137 -0.00009 -0.00001 0.01041 1555.96366 -2838.29474 -1597.11961 -0.03228 0.00000 0.00000 0.00000 +5 +time= 81.000 (fs) Energy= -8.21160 (Hartree) Temperature= 493.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01996 -0.00067 0.02595 -0.01021 -0.01012 -0.01687 1241.11761 1186.60688 606.94255 0.15594 0.00000 0.00000 0.00000 + H -0.88444 -0.24721 -0.58196 0.01106 0.00442 -0.00004 -217.28047 1149.13438 -569.20737 -0.03607 0.00000 0.00000 0.00000 + H 0.54341 0.85797 -0.42690 -0.00376 -0.00285 0.00232 -374.10795 -967.24962 1617.36286 -0.03458 0.00000 0.00000 0.00000 + H -0.41400 0.28234 0.99981 0.01378 -0.00690 0.00156 -2202.51370 825.35923 -31.57758 -0.03463 0.00000 0.00000 0.00000 + H 0.69070 -0.90396 -0.04369 -0.01092 0.01546 0.01298 1573.04966 -2584.12036 -1231.64790 -0.05067 0.00000 0.00000 0.00000 +5 +time= 82.000 (fs) Energy= -8.20900 (Hartree) Temperature= 391.445 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.01115 0.02979 -0.02226 -0.03523 -0.01248 1153.70301 1182.06366 384.53284 0.15320 0.00000 0.00000 0.00000 + H -0.88167 -0.23317 -0.58924 0.01617 0.00532 0.00293 277.49987 1404.37436 -728.14058 -0.04127 0.00000 0.00000 0.00000 + H 0.53730 0.84717 -0.41106 0.00657 0.01240 -0.00511 -610.83194 -1079.50393 1583.75591 -0.01196 0.00000 0.00000 0.00000 + H -0.42982 0.28755 0.99872 0.01642 -0.00789 -0.00000 -1581.47461 520.78850 -109.16059 -0.03727 0.00000 0.00000 0.00000 + H 0.70061 -0.92196 -0.05119 -0.01696 0.02535 0.01456 991.08893 -1799.43023 -750.80353 -0.06270 0.00000 0.00000 0.00000 +5 +time= 83.000 (fs) Energy= -8.20696 (Hartree) Temperature= 210.272 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04069 0.01951 0.03181 -0.03227 -0.05158 -0.00736 919.21894 835.55729 201.66309 0.14519 0.00000 0.00000 0.00000 + H -0.87237 -0.21849 -0.59642 0.01720 0.00512 0.00381 929.90133 1467.72988 -718.13303 -0.04311 0.00000 0.00000 0.00000 + H 0.53295 0.84040 -0.39900 0.01551 0.02526 -0.01111 -435.37504 -677.12858 1206.33853 0.00533 0.00000 0.00000 0.00000 + H -0.43906 0.28684 0.99631 0.01756 -0.00788 -0.00037 -924.16541 -70.95118 -241.42582 -0.03960 0.00000 0.00000 0.00000 + H 0.70073 -0.92957 -0.05287 -0.01812 0.02896 0.01491 12.09104 -761.04006 -167.41612 -0.06781 0.00000 0.00000 0.00000 +5 +time= 84.000 (fs) Energy= -8.20754 (Hartree) Temperature= 94.101 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04612 0.02183 0.03263 -0.03482 -0.05139 -0.00582 542.68013 232.46794 82.42701 0.13908 0.00000 0.00000 0.00000 + H -0.85700 -0.20514 -0.60263 0.01408 0.00394 0.00240 1536.77070 1334.70246 -621.61848 -0.04062 0.00000 0.00000 0.00000 + H 0.53377 0.84214 -0.39325 0.01835 0.02799 -0.01163 82.46203 174.23806 574.63663 0.00711 0.00000 0.00000 0.00000 + H -0.44213 0.27832 0.99281 0.01694 -0.00679 0.00085 -307.42178 -851.62260 -349.19895 -0.04010 0.00000 0.00000 0.00000 + H 0.68946 -0.92684 -0.04808 -0.01465 0.02613 0.01405 -1127.50635 272.65677 479.21022 -0.06548 0.00000 0.00000 0.00000 +5 +time= 85.000 (fs) Energy= -8.21036 (Hartree) Temperature= 156.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04709 0.01738 0.03263 -0.02936 -0.03212 -0.00878 97.21146 -445.53394 -0.65548 0.13600 0.00000 0.00000 0.00000 + H -0.83764 -0.19444 -0.60827 0.00729 0.00201 -0.00115 1935.68761 1070.04020 -564.02574 -0.03402 0.00000 0.00000 0.00000 + H 0.54063 0.85305 -0.39380 0.01388 0.01841 -0.00578 685.51598 1090.91086 -54.69440 -0.00897 0.00000 0.00000 0.00000 + H -0.43989 0.26177 0.98915 0.01458 -0.00473 0.00353 224.28928 -1655.34580 -366.60741 -0.03853 0.00000 0.00000 0.00000 + H 0.66788 -0.91586 -0.03691 -0.00648 0.01633 0.01203 -2158.05029 1098.13853 1116.51140 -0.05448 0.00000 0.00000 0.00000 +5 +time= 86.000 (fs) Energy= -8.21238 (Hartree) Temperature= 322.050 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04395 0.00779 0.03160 -0.02090 -0.00017 -0.01288 -314.50274 -958.74169 -102.76392 0.13001 0.00000 0.00000 0.00000 + H -0.81750 -0.18647 -0.61515 -0.00180 -0.00025 -0.00611 2014.85245 797.06165 -687.96523 -0.02525 0.00000 0.00000 0.00000 + H 0.55147 0.86932 -0.39784 0.00571 0.00254 0.00293 1083.78001 1627.00595 -404.32711 -0.03414 0.00000 0.00000 0.00000 + H -0.43334 0.23903 0.98656 0.01085 -0.00197 0.00688 654.95082 -2273.55499 -258.44187 -0.03596 0.00000 0.00000 0.00000 + H 0.64010 -0.90054 -0.02040 0.00602 -0.00017 0.00908 -2777.54182 1531.96182 1650.72988 -0.03467 0.00000 0.00000 0.00000 +5 +time= 87.000 (fs) Energy= -8.21167 (Hartree) Temperature= 399.255 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03765 -0.00331 0.02905 -0.01426 0.03282 -0.01523 -629.98869 -1110.07619 -254.42829 0.11894 0.00000 0.00000 0.00000 + H -0.80041 -0.18005 -0.62605 -0.01057 -0.00234 -0.01074 1709.00172 642.47265 -1089.72070 -0.01752 0.00000 0.00000 0.00000 + H 0.56291 0.88546 -0.40143 -0.00178 -0.01206 0.01044 1144.42966 1614.12008 -358.68903 -0.05682 0.00000 0.00000 0.00000 + H -0.42367 0.21376 0.98639 0.00645 0.00102 0.00962 966.84155 -2527.19460 -16.85786 -0.03360 0.00000 0.00000 0.00000 + H 0.61291 -0.88669 -0.00031 0.02003 -0.01939 0.00583 -2719.53283 1384.51636 2009.66939 -0.01101 0.00000 0.00000 0.00000 +5 +time= 88.000 (fs) Energy= -8.21003 (Hartree) Temperature= 336.074 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02914 -0.01162 0.02460 -0.00902 0.05323 -0.01554 -850.90625 -831.31414 -445.77697 0.11128 0.00000 0.00000 0.00000 + H -0.79003 -0.17327 -0.64356 -0.01572 -0.00379 -0.01259 1037.42556 677.39963 -1751.16480 -0.01399 0.00000 0.00000 0.00000 + H 0.57195 0.89720 -0.40115 -0.00651 -0.02150 0.01490 903.98949 1173.58419 28.45165 -0.07016 0.00000 0.00000 0.00000 + H -0.41235 0.19035 0.98971 0.00224 0.00369 0.01034 1131.81255 -2340.85451 331.55986 -0.03173 0.00000 0.00000 0.00000 + H 0.59389 -0.88088 0.02149 0.02889 -0.03157 0.00286 -1901.31346 581.47976 2179.90518 0.00461 0.00000 0.00000 0.00000 +5 +time= 89.000 (fs) Energy= -8.21047 (Hartree) Temperature= 290.860 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01917 -0.01387 0.01808 -0.00223 0.05167 -0.01415 -997.22773 -224.82657 -651.42022 0.11714 0.00000 0.00000 0.00000 + H -0.78841 -0.16445 -0.66875 -0.01520 -0.00441 -0.00988 162.58773 882.57213 -2519.17522 -0.01615 0.00000 0.00000 0.00000 + H 0.57678 0.90227 -0.39490 -0.00808 -0.02485 0.01608 482.87344 507.16943 624.90354 -0.07245 0.00000 0.00000 0.00000 + H -0.40092 0.17255 0.99675 -0.00111 0.00553 0.00806 1143.21080 -1780.47201 704.01776 -0.03036 0.00000 0.00000 0.00000 + H 0.58801 -0.88672 0.04341 0.02655 -0.02789 -0.00013 -588.62297 -584.42763 2191.95221 0.00182 0.00000 0.00000 0.00000 +5 +time= 90.000 (fs) Energy= -8.21258 (Hartree) Temperature= 387.207 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00855 -0.00924 0.00961 0.00484 0.03143 -0.01016 -1061.64197 463.29603 -847.37074 0.13434 0.00000 0.00000 0.00000 + H -0.79477 -0.15301 -0.70028 -0.00975 -0.00432 -0.00305 -636.70477 1143.39525 -3152.36367 -0.02319 0.00000 0.00000 0.00000 + H 0.57714 0.89985 -0.38203 -0.00652 -0.02222 0.01419 36.36276 -242.25884 1286.84861 -0.06460 0.00000 0.00000 0.00000 + H -0.39049 0.16214 1.00646 -0.00336 0.00634 0.00289 1043.18174 -1040.84986 970.56868 -0.03015 0.00000 0.00000 0.00000 + H 0.59469 -0.90161 0.06402 0.01479 -0.01122 -0.00390 668.71917 -1488.34380 2061.19070 -0.01640 0.00000 0.00000 0.00000 +5 +time= 91.000 (fs) Energy= -8.21354 (Hartree) Temperature= 525.792 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00179 0.00048 -0.00042 0.00792 0.00382 -0.00318 -1034.33949 971.87524 -1003.20460 0.15104 0.00000 0.00000 0.00000 + H -0.80586 -0.13990 -0.73454 -0.00218 -0.00377 0.00553 -1108.75565 1311.33080 -3426.32420 -0.03283 0.00000 0.00000 0.00000 + H 0.57441 0.89021 -0.36320 -0.00175 -0.01387 0.00959 -273.00374 -963.42319 1882.89158 -0.04842 0.00000 0.00000 0.00000 + H -0.38155 0.15858 1.01653 -0.00478 0.00624 -0.00384 893.78330 -356.21890 1007.68362 -0.03185 0.00000 0.00000 0.00000 + H 0.60883 -0.91833 0.08170 0.00079 0.00760 -0.00813 1413.22995 -1672.24830 1767.95996 -0.03794 0.00000 0.00000 0.00000 +5 +time= 92.000 (fs) Energy= -8.21211 (Hartree) Temperature= 548.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01127 0.01199 -0.01123 0.00565 -0.02290 0.00590 -947.93959 1151.19450 -1080.78437 0.15861 0.00000 0.00000 0.00000 + H -0.81749 -0.12700 -0.76682 0.00470 -0.00297 0.01309 -1163.18170 1289.99273 -3227.59930 -0.04253 0.00000 0.00000 0.00000 + H 0.57139 0.87529 -0.34016 0.00587 -0.00085 0.00305 -302.72775 -1492.02673 2303.58583 -0.02686 0.00000 0.00000 0.00000 + H -0.37436 0.15967 1.02416 -0.00592 0.00561 -0.01019 719.53189 109.57521 762.21417 -0.03502 0.00000 0.00000 0.00000 + H 0.62398 -0.92978 0.09484 -0.01028 0.02113 -0.01183 1515.67519 -1144.69519 1314.13352 -0.05420 0.00000 0.00000 0.00000 +5 +time= 93.000 (fs) Energy= -8.20948 (Hartree) Temperature= 426.799 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01994 0.02173 -0.02171 0.00093 -0.04347 0.01474 -866.70957 974.21420 -1048.09509 0.15687 0.00000 0.00000 0.00000 + H -0.82624 -0.11638 -0.79264 0.00920 -0.00207 0.01777 -874.40081 1061.83852 -2582.00425 -0.05003 0.00000 0.00000 0.00000 + H 0.57185 0.85903 -0.31542 0.01415 0.01319 -0.00367 46.76777 -1626.25793 2474.72727 -0.00588 0.00000 0.00000 0.00000 + H -0.36944 0.16267 1.02690 -0.00724 0.00483 -0.01440 491.67305 300.12099 274.52595 -0.03801 0.00000 0.00000 0.00000 + H 0.63474 -0.93171 0.10232 -0.01696 0.02752 -0.01432 1075.46220 -193.52185 747.96800 -0.06295 0.00000 0.00000 0.00000 +5 +time= 94.000 (fs) Energy= -8.20802 (Hartree) Temperature= 267.553 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02830 0.02670 -0.03069 -0.00066 -0.05198 0.02041 -836.30256 497.24400 -897.62446 0.15168 0.00000 0.00000 0.00000 + H -0.83019 -0.10975 -0.80886 0.01052 -0.00123 0.01871 -395.02697 663.11165 -1622.50958 -0.05359 0.00000 0.00000 0.00000 + H 0.57959 0.84621 -0.29147 0.01851 0.02179 -0.00814 773.62498 -1282.12422 2394.67050 0.00533 0.00000 0.00000 0.00000 + H -0.36779 0.16507 1.02347 -0.00893 0.00417 -0.01544 165.20467 239.27588 -342.66922 -0.03903 0.00000 0.00000 0.00000 + H 0.63746 -0.92309 0.10369 -0.01930 0.02719 -0.01536 271.79731 862.67177 136.37953 -0.06439 0.00000 0.00000 0.00000 +5 +time= 95.000 (fs) Energy= -8.20911 (Hartree) Temperature= 217.463 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03671 0.02522 -0.03727 0.00504 -0.04395 0.02169 -841.07686 -148.17039 -657.64258 0.14782 0.00000 0.00000 0.00000 + H -0.82897 -0.10802 -0.81435 0.00840 -0.00058 0.01562 122.15488 173.48389 -548.50984 -0.05226 0.00000 0.00000 0.00000 + H 0.59648 0.83978 -0.26988 0.01489 0.02018 -0.00919 1688.88430 -643.57402 2158.74600 0.00026 0.00000 0.00000 0.00000 + H -0.37054 0.16521 1.01399 -0.01090 0.00377 -0.01308 -275.18446 14.62645 -948.22384 -0.03736 0.00000 0.00000 0.00000 + H 0.63066 -0.90533 0.09905 -0.01728 0.02050 -0.01484 -679.36604 1775.42929 -463.81124 -0.05847 0.00000 0.00000 0.00000 +5 +time= 96.000 (fs) Energy= -8.21127 (Hartree) Temperature= 307.946 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04475 0.01758 -0.04107 0.01598 -0.02136 0.02006 -803.85648 -764.79738 -380.21606 0.14303 0.00000 0.00000 0.00000 + H -0.82341 -0.11089 -0.81027 0.00306 -0.00015 0.00875 555.07609 -287.55884 408.14315 -0.04628 0.00000 0.00000 0.00000 + H 0.62095 0.83894 -0.25086 0.00430 0.01043 -0.00800 2447.47578 -83.95545 1901.81196 -0.01827 0.00000 0.00000 0.00000 + H -0.37850 0.16289 0.99990 -0.01281 0.00363 -0.00792 -795.77551 -232.76571 -1408.73499 -0.03382 0.00000 0.00000 0.00000 + H 0.61550 -0.88173 0.08896 -0.01041 0.00737 -0.01268 -1515.88325 2359.71274 -1009.05876 -0.04465 0.00000 0.00000 0.00000 +5 +time= 97.000 (fs) Energy= -8.21172 (Hartree) Temperature= 402.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05121 0.00606 -0.04217 0.02550 0.00881 0.01772 -645.88341 -1151.49789 -110.16523 0.13210 0.00000 0.00000 0.00000 + H -0.81540 -0.11680 -0.79999 -0.00431 0.00017 -0.00066 801.88197 -590.45809 1027.71201 -0.03749 0.00000 0.00000 0.00000 + H 0.64858 0.84029 -0.23386 -0.00818 -0.00112 -0.00649 2762.17796 135.47420 1700.70269 -0.04067 0.00000 0.00000 0.00000 + H -0.39187 0.15939 0.98372 -0.01414 0.00353 -0.00133 -1336.64149 -349.42951 -1618.05384 -0.03025 0.00000 0.00000 0.00000 + H 0.59609 -0.85736 0.07444 0.00125 -0.01143 -0.00903 -1941.21060 2437.11787 -1451.45506 -0.02368 0.00000 0.00000 0.00000 +5 +time= 98.000 (fs) Energy= -8.20970 (Hartree) Temperature= 359.850 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05476 -0.00570 -0.04084 0.02917 0.03740 0.01578 -355.21685 -1175.79456 133.21085 0.11667 0.00000 0.00000 0.00000 + H -0.80761 -0.12320 -0.78831 -0.01112 0.00064 -0.00986 778.66520 -640.61160 1167.55734 -0.02905 0.00000 0.00000 0.00000 + H 0.67412 0.84054 -0.21831 -0.01817 -0.00974 -0.00562 2554.94369 24.60251 1555.06814 -0.05835 0.00000 0.00000 0.00000 + H -0.41039 0.15706 0.96851 -0.01427 0.00304 0.00466 -1852.39805 -233.06709 -1520.96227 -0.02815 0.00000 0.00000 0.00000 + H 0.57909 -0.83910 0.05711 0.01452 -0.03128 -0.00474 -1700.35945 1826.02997 -1733.38386 -0.00112 0.00000 0.00000 0.00000 +5 +time= 99.000 (fs) Energy= -8.20789 (Hartree) Temperature= 218.857 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05465 -0.01386 -0.03734 0.02877 0.05318 0.01407 11.44382 -816.01552 350.07842 0.10765 0.00000 0.00000 0.00000 + H -0.80282 -0.12723 -0.77997 -0.01399 0.00152 -0.01526 478.88866 -402.98231 834.50643 -0.02428 0.00000 0.00000 0.00000 + H 0.69326 0.83807 -0.20398 -0.02379 -0.01385 -0.00542 1913.69413 -246.85970 1432.29266 -0.06702 0.00000 0.00000 0.00000 + H -0.43356 0.15831 0.95704 -0.01264 0.00171 0.00804 -2316.95470 124.53629 -1147.32669 -0.02779 0.00000 0.00000 0.00000 + H 0.57165 -0.83412 0.03887 0.02180 -0.04245 -0.00123 -744.29391 498.35799 -1824.41134 0.01145 0.00000 0.00000 0.00000 +5 +time= 100.000 (fs) Energy= -8.20909 (Hartree) Temperature= 173.944 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.05074 -0.01574 -0.03191 0.02786 0.04838 0.01168 391.29100 -187.93621 542.33121 0.11439 0.00000 0.00000 0.00000 + H -0.80232 -0.12644 -0.77781 -0.01096 0.00282 -0.01462 49.67478 79.09742 215.51231 -0.02500 0.00000 0.00000 0.00000 + H 0.70328 0.83285 -0.19101 -0.02459 -0.01341 -0.00566 1001.94524 -521.57559 1297.73647 -0.06570 0.00000 0.00000 0.00000 + H -0.46035 0.16447 0.95085 -0.00905 -0.00057 0.00777 -2679.64950 616.08535 -619.38481 -0.02873 0.00000 0.00000 0.00000 + H 0.57753 -0.84596 0.02134 0.01692 -0.03711 0.00103 588.79552 -1184.21291 -1752.54822 0.00504 0.00000 0.00000 0.00000 +5 +time= 101.000 (fs) Energy= -8.21200 (Hartree) Temperature= 316.373 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04312 -0.01104 -0.02485 0.02454 0.02678 0.00804 761.39799 469.80902 706.24451 0.13239 0.00000 0.00000 0.00000 + H -0.80469 -0.11969 -0.78172 -0.00318 0.00421 -0.00886 -236.37590 674.78248 -390.37522 -0.03042 0.00000 0.00000 0.00000 + H 0.70373 0.82560 -0.17968 -0.02045 -0.00853 -0.00622 44.57138 -725.27845 1132.79254 -0.05509 0.00000 0.00000 0.00000 + H -0.48907 0.17491 0.94962 -0.00385 -0.00342 0.00432 -2871.76533 1044.77364 -123.20963 -0.03095 0.00000 0.00000 0.00000 + H 0.59428 -0.87151 0.00546 0.00311 -0.01898 0.00286 1674.79478 -2554.50940 -1587.97229 -0.01593 0.00000 0.00000 0.00000 +5 +time= 102.000 (fs) Energy= -8.21325 (Hartree) Temperature= 502.655 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03213 -0.00185 -0.01657 0.01469 -0.00107 0.00405 1098.69550 919.29359 828.02729 0.14875 0.00000 0.00000 0.00000 + H -0.80627 -0.10749 -0.78911 0.00593 0.00518 -0.00116 -158.61894 1220.07481 -739.49120 -0.03790 0.00000 0.00000 0.00000 + H 0.69645 0.81753 -0.17054 -0.01150 0.00061 -0.00705 -727.75521 -806.93467 913.85296 -0.03697 0.00000 0.00000 0.00000 + H -0.51734 0.18706 0.95138 0.00210 -0.00618 -0.00066 -2827.08331 1214.49507 176.78324 -0.03471 0.00000 0.00000 0.00000 + H 0.61490 -0.90301 -0.00814 -0.01113 0.00147 0.00487 2062.23741 -3150.52117 -1359.88156 -0.03918 0.00000 0.00000 0.00000 +5 +time= 103.000 (fs) Energy= -8.21177 (Hartree) Temperature= 558.667 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01877 0.00846 -0.00758 -0.00108 -0.02717 0.00086 1336.02864 1030.73498 899.11168 0.15565 0.00000 0.00000 0.00000 + H -0.80318 -0.09158 -0.79654 0.01323 0.00543 0.00546 309.21546 1590.87085 -742.73209 -0.04445 0.00000 0.00000 0.00000 + H 0.68527 0.81092 -0.16433 0.00073 0.01259 -0.00800 -1118.30133 -661.08736 620.63764 -0.01512 0.00000 0.00000 0.00000 + H -0.54282 0.19732 0.95337 0.00781 -0.00820 -0.00522 -2547.97092 1026.06066 198.20116 -0.03943 0.00000 0.00000 0.00000 + H 0.63180 -0.93264 -0.01880 -0.02065 0.01735 0.00687 1690.20472 -2962.38045 -1066.36381 -0.05665 0.00000 0.00000 0.00000 +5 +time= 104.000 (fs) Energy= -8.20935 (Hartree) Temperature= 459.090 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00485 0.01637 0.00167 -0.01675 -0.04564 -0.00151 1392.81189 791.03587 924.84459 0.15469 0.00000 0.00000 0.00000 + H -0.79297 -0.07428 -0.80106 0.01698 0.00489 0.00925 1021.29022 1730.61483 -451.68696 -0.04774 0.00000 0.00000 0.00000 + H 0.67505 0.80923 -0.16184 0.01202 0.02308 -0.00836 -1021.53045 -168.60710 249.43886 0.00293 0.00000 0.00000 0.00000 + H -0.56385 0.20227 0.95300 0.01233 -0.00909 -0.00789 -2102.40735 495.19007 -36.58190 -0.04340 0.00000 0.00000 0.00000 + H 0.63915 -0.95499 -0.02586 -0.02457 0.02679 0.00849 734.30656 -2235.61781 -705.58781 -0.06647 0.00000 0.00000 0.00000 +5 +time= 105.000 (fs) Energy= -8.20868 (Hartree) Temperature= 327.428 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00758 0.01911 0.01083 -0.02481 -0.05046 -0.00436 1243.09847 273.96543 915.74544 0.15232 0.00000 0.00000 0.00000 + H -0.77520 -0.05785 -0.80105 0.01666 0.00369 0.00957 1776.64376 1642.66327 0.84553 -0.04640 0.00000 0.00000 0.00000 + H 0.66995 0.81562 -0.16349 0.01677 0.02575 -0.00689 -510.20365 638.92547 -164.69164 0.00793 0.00000 0.00000 0.00000 + H -0.57961 0.19946 0.94872 0.01484 -0.00877 -0.00784 -1575.93375 -280.95959 -427.60335 -0.04489 0.00000 0.00000 0.00000 + H 0.63359 -0.96745 -0.02876 -0.02350 0.02977 0.00947 -555.85297 -1245.44292 -290.35031 -0.06896 0.00000 0.00000 0.00000 +5 +time= 106.000 (fs) Energy= -8.21060 (Hartree) Temperature= 312.246 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01712 0.01543 0.01954 -0.02267 -0.03862 -0.00838 953.15590 -368.00331 871.31195 0.15130 0.00000 0.00000 0.00000 + H -0.75110 -0.04394 -0.79658 0.01250 0.00211 0.00644 2409.76998 1390.99902 446.18365 -0.04036 0.00000 0.00000 0.00000 + H 0.67123 0.83036 -0.16879 0.01303 0.01783 -0.00290 128.36762 1473.59036 -529.95011 -0.00378 0.00000 0.00000 0.00000 + H -0.58993 0.18800 0.94033 0.01486 -0.00731 -0.00490 -1032.36655 -1145.94908 -839.47699 -0.04323 0.00000 0.00000 0.00000 + H 0.61459 -0.96958 -0.02726 -0.01778 0.02594 0.00967 -1899.69841 -212.99748 150.12441 -0.06393 0.00000 0.00000 0.00000 +5 +time= 107.000 (fs) Energy= -8.21290 (Hartree) Temperature= 417.051 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02357 0.00614 0.02733 -0.01498 -0.01334 -0.01268 645.48831 -929.30411 779.37560 0.14689 0.00000 0.00000 0.00000 + H -0.72299 -0.03301 -0.78952 0.00532 0.00050 0.00039 2811.57274 1093.62329 706.23140 -0.03114 0.00000 0.00000 0.00000 + H 0.67680 0.84986 -0.17608 0.00464 0.00341 0.00275 556.27450 1950.32212 -729.31391 -0.02627 0.00000 0.00000 0.00000 + H -0.59507 0.16893 0.92896 0.01232 -0.00488 0.00054 -514.35741 -1906.96085 -1137.32015 -0.03913 0.00000 0.00000 0.00000 + H 0.58471 -0.96295 -0.02156 -0.00736 0.01432 0.00895 -2988.18911 662.94510 569.61122 -0.05034 0.00000 0.00000 0.00000 +5 +time= 108.000 (fs) Energy= -8.21272 (Hartree) Temperature= 486.027 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02771 -0.00605 0.03365 -0.00857 0.01868 -0.01597 413.95640 -1218.74083 632.12251 0.13370 0.00000 0.00000 0.00000 + H -0.69394 -0.02417 -0.78321 -0.00316 -0.00083 -0.00706 2904.73694 883.92226 631.12826 -0.02163 0.00000 0.00000 0.00000 + H 0.68295 0.86870 -0.18296 -0.00312 -0.01094 0.00833 615.49984 1883.72695 -688.45155 -0.04953 0.00000 0.00000 0.00000 + H -0.59584 0.14512 0.91691 0.00775 -0.00181 0.00736 -77.03963 -2381.67435 -1205.04519 -0.03414 0.00000 0.00000 0.00000 + H 0.54951 -0.95161 -0.01240 0.00702 -0.00502 0.00731 -3519.68936 1133.54901 915.96439 -0.02839 0.00000 0.00000 0.00000 +5 +time= 109.000 (fs) Energy= -8.20974 (Hartree) Temperature= 386.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03044 -0.01722 0.03802 -0.00633 0.04847 -0.01817 272.52613 -1117.55246 436.99624 0.11505 0.00000 0.00000 0.00000 + H -0.66750 -0.01551 -0.78167 -0.01046 -0.00186 -0.01328 2643.95829 866.15881 154.58705 -0.01498 0.00000 0.00000 0.00000 + H 0.68652 0.88238 -0.18704 -0.00746 -0.02103 0.01261 356.58056 1368.55376 -407.28892 -0.06616 0.00000 0.00000 0.00000 + H -0.59385 0.12064 0.90719 0.00245 0.00137 0.01363 199.23038 -2447.63052 -971.50008 -0.02964 0.00000 0.00000 0.00000 + H 0.51672 -0.94251 -0.00093 0.02167 -0.02680 0.00516 -3279.43423 909.61223 1147.12459 -0.00427 0.00000 0.00000 0.00000 +5 +time= 110.000 (fs) Energy= -8.20722 (Hartree) Temperature= 185.887 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03223 -0.02337 0.04010 -0.00612 0.06281 -0.01999 179.44041 -614.67920 208.05824 0.10400 0.00000 0.00000 0.00000 + H -0.64687 -0.00475 -0.78819 -0.01414 -0.00286 -0.01533 2063.31483 1075.77771 -652.73668 -0.01316 0.00000 0.00000 0.00000 + H 0.68575 0.88873 -0.18643 -0.00783 -0.02536 0.01510 -76.56431 634.44544 60.16190 -0.07261 0.00000 0.00000 0.00000 + H -0.59131 0.09985 0.90265 -0.00171 0.00402 0.01697 254.22930 -2079.21707 -453.86418 -0.02652 0.00000 0.00000 0.00000 + H 0.49394 -0.94360 0.01155 0.02965 -0.03840 0.00322 -2278.22522 -108.48366 1247.78588 0.00829 0.00000 0.00000 0.00000 +5 +time= 111.000 (fs) Energy= -8.20815 (Hartree) Temperature= 111.934 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03321 -0.02191 0.03964 -0.00586 0.05239 -0.02110 98.36917 146.31610 -46.55874 0.11029 0.00000 0.00000 0.00000 + H -0.63374 0.00960 -0.80398 -0.01328 -0.00412 -0.01188 1313.00660 1434.34192 -1579.19244 -0.01629 0.00000 0.00000 0.00000 + H 0.68058 0.88758 -0.18012 -0.00444 -0.02358 0.01564 -516.58744 -114.64067 631.79916 -0.06786 0.00000 0.00000 0.00000 + H -0.59015 0.08603 0.90475 -0.00316 0.00565 0.01563 115.44961 -1381.83759 209.98006 -0.02578 0.00000 0.00000 0.00000 + H 0.48521 -0.95859 0.02389 0.02659 -0.03015 0.00168 -872.95009 -1499.42356 1234.54280 -0.00035 0.00000 0.00000 0.00000 +5 +time= 112.000 (fs) Energy= -8.21079 (Hartree) Temperature= 247.229 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03342 -0.01309 0.03645 -0.00814 0.02316 -0.01981 20.52261 881.87015 -319.02067 0.12768 0.00000 0.00000 0.00000 + H -0.62767 0.02709 -0.82747 -0.00900 -0.00550 -0.00423 607.22408 1748.99218 -2348.91972 -0.02301 0.00000 0.00000 0.00000 + H 0.67271 0.88000 -0.16795 0.00249 -0.01575 0.01424 -787.45502 -758.34856 1216.63691 -0.05276 0.00000 0.00000 0.00000 + H -0.59108 0.08017 0.91270 -0.00161 0.00619 0.00968 -92.42760 -586.30685 794.61823 -0.02838 0.00000 0.00000 0.00000 + H 0.48904 -0.98326 0.03521 0.01615 -0.00798 0.00008 383.57243 -2466.53840 1132.32789 -0.02354 0.00000 0.00000 0.00000 +5 +time= 113.000 (fs) Energy= -8.21159 (Hartree) Temperature= 406.961 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03266 0.00009 0.03060 -0.01555 -0.01101 -0.01552 -75.91702 1317.89660 -585.34325 0.14259 0.00000 0.00000 0.00000 + H -0.62664 0.04526 -0.85489 -0.00342 -0.00656 0.00471 102.47561 1817.29544 -2741.17934 -0.03137 0.00000 0.00000 0.00000 + H 0.66544 0.86805 -0.15062 0.01218 -0.00303 0.01128 -726.75192 -1194.38529 1733.48001 -0.03049 0.00000 0.00000 0.00000 + H -0.59341 0.08074 0.92357 0.00167 0.00597 0.00122 -233.53942 57.70875 1087.39715 -0.03383 0.00000 0.00000 0.00000 + H 0.50021 -1.00846 0.04474 0.00502 0.01465 -0.00176 1116.72071 -2520.09897 952.19430 -0.04690 0.00000 0.00000 0.00000 +5 +time= 114.000 (fs) Energy= -8.21005 (Hartree) Temperature= 417.107 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03019 0.01336 0.02251 -0.02513 -0.03916 -0.00965 -246.78789 1327.02600 -808.69496 0.14932 0.00000 0.00000 0.00000 + H -0.62836 0.06075 -0.88157 0.00163 -0.00686 0.01222 -171.50741 1548.84972 -2668.05037 -0.03921 0.00000 0.00000 0.00000 + H 0.66312 0.85516 -0.12931 0.02191 0.01057 0.00783 -232.71992 -1289.13574 2130.15638 -0.00795 0.00000 0.00000 0.00000 + H -0.59598 0.08480 0.93346 0.00480 0.00538 -0.00693 -257.03555 405.97350 988.95971 -0.03983 0.00000 0.00000 0.00000 + H 0.51279 -1.02590 0.05181 -0.00328 0.03001 -0.00353 1258.29413 -1744.42344 707.26916 -0.06232 0.00000 0.00000 0.00000 +5 +time= 115.000 (fs) Energy= -8.20870 (Hartree) Temperature= 320.730 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02485 0.02275 0.01289 -0.02967 -0.05333 -0.00432 -533.95828 938.97578 -961.93362 0.15208 0.00000 0.00000 0.00000 + H -0.63110 0.07060 -0.90336 0.00503 -0.00623 0.01661 -273.94542 985.66353 -2179.32290 -0.04449 0.00000 0.00000 0.00000 + H 0.66975 0.84522 -0.10529 0.02642 0.01811 0.00520 663.32034 -994.36393 2402.66740 0.00469 0.00000 0.00000 0.00000 + H -0.59802 0.08925 0.93881 0.00635 0.00468 -0.01257 -203.44430 444.99078 535.31739 -0.04359 0.00000 0.00000 0.00000 + H 0.52194 -1.03083 0.05601 -0.00821 0.03672 -0.00496 914.37597 -492.59143 420.58237 -0.06869 0.00000 0.00000 0.00000 +5 +time= 116.000 (fs) Energy= -8.20983 (Hartree) Temperature= 298.008 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01582 0.02576 0.00246 -0.02344 -0.04947 -0.00007 -903.58052 301.54320 -1042.66043 0.15601 0.00000 0.00000 0.00000 + H -0.63382 0.07323 -0.91760 0.00620 -0.00480 0.01705 -272.42897 262.49544 -1424.19776 -0.04583 0.00000 0.00000 0.00000 + H 0.68692 0.84003 -0.07933 0.02143 0.01483 0.00354 1717.60136 -519.26943 2596.24687 0.00035 0.00000 0.00000 0.00000 + H -0.59939 0.09184 0.93735 0.00571 0.00400 -0.01467 -137.09677 258.86362 -146.24887 -0.04361 0.00000 0.00000 0.00000 + H 0.52458 -1.02184 0.05716 -0.00996 0.03540 -0.00586 264.18442 898.58956 114.06277 -0.06691 0.00000 0.00000 0.00000 +5 +time= 117.000 (fs) Energy= -8.21268 (Hartree) Temperature= 434.695 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00342 0.02210 -0.00816 -0.00794 -0.03085 0.00433 -1239.79336 -366.48810 -1062.67831 0.15874 0.00000 0.00000 0.00000 + H -0.63588 0.06886 -0.92365 0.00487 -0.00276 0.01324 -205.90431 -436.87903 -604.64432 -0.04301 0.00000 0.00000 0.00000 + H 0.71226 0.83751 -0.05182 0.00853 0.00376 0.00158 2533.59669 -252.09266 2750.88385 -0.01812 0.00000 0.00000 0.00000 + H -0.60034 0.09177 0.92847 0.00293 0.00343 -0.01305 -94.84216 -7.38740 -888.23807 -0.04027 0.00000 0.00000 0.00000 + H 0.51993 -1.00006 0.05522 -0.00837 0.02642 -0.00610 -464.90854 2178.18044 -193.81711 -0.05735 0.00000 0.00000 0.00000 +5 +time= 118.000 (fs) Energy= -8.21446 (Hartree) Temperature= 609.827 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01072 0.01354 -0.01842 0.00956 -0.00460 0.00966 -1414.09960 -856.21606 -1025.52680 0.15331 0.00000 0.00000 0.00000 + H -0.63696 0.05951 -0.92298 0.00123 -0.00035 0.00559 -107.88440 -935.01718 66.35853 -0.03714 0.00000 0.00000 0.00000 + H 0.74038 0.83321 -0.02334 -0.00632 -0.00784 -0.00150 2811.89964 -429.29945 2848.01501 -0.04100 0.00000 0.00000 0.00000 + H -0.60126 0.08976 0.91335 -0.00149 0.00301 -0.00818 -92.21788 -200.66280 -1511.47842 -0.03516 0.00000 0.00000 0.00000 + H 0.50975 -0.96889 0.05047 -0.00289 0.00983 -0.00553 -1018.55924 3116.76469 -475.06139 -0.04002 0.00000 0.00000 0.00000 +5 +time= 119.000 (fs) Energy= -8.21321 (Hartree) Temperature= 638.279 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02440 0.00319 -0.02764 0.02254 0.02314 0.01516 -1367.47057 -1035.18017 -922.55182 0.13732 0.00000 0.00000 0.00000 + H -0.63737 0.04838 -0.91894 -0.00369 0.00211 -0.00427 -41.04913 -1112.80558 404.42611 -0.03039 0.00000 0.00000 0.00000 + H 0.76545 0.82346 0.00503 -0.01824 -0.01511 -0.00539 2507.30782 -975.54649 2836.81384 -0.05990 0.00000 0.00000 0.00000 + H -0.60285 0.08763 0.89484 -0.00666 0.00263 -0.00129 -159.27179 -212.88813 -1851.63988 -0.03007 0.00000 0.00000 0.00000 + H 0.49820 -0.93449 0.04362 0.00617 -0.01270 -0.00410 -1154.59951 3440.36729 -684.68676 -0.01697 0.00000 0.00000 0.00000 +5 +time= 120.000 (fs) Energy= -8.20979 (Hartree) Temperature= 463.566 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03569 -0.00537 -0.03513 0.02905 0.04508 0.01927 -1129.80492 -856.04702 -748.12455 0.11795 0.00000 0.00000 0.00000 + H -0.63817 0.03912 -0.91589 -0.00782 0.00423 -0.01311 -79.61402 -926.17529 305.15192 -0.02542 0.00000 0.00000 0.00000 + H 0.78298 0.80709 0.03185 -0.02517 -0.01690 -0.00922 1752.81461 -1636.73265 2682.00241 -0.07058 0.00000 0.00000 0.00000 + H -0.60629 0.08763 0.87679 -0.01128 0.00202 0.00555 -343.69385 -0.50342 -1804.53019 -0.02611 0.00000 0.00000 0.00000 + H 0.49113 -0.90551 0.03586 0.01539 -0.03436 -0.00230 -707.43152 2897.97307 -775.94285 0.00417 0.00000 0.00000 0.00000 +5 +time= 121.000 (fs) Energy= -8.20761 (Hartree) Temperature= 230.126 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04347 -0.00900 -0.04026 0.03154 0.05113 0.02094 -777.41773 -362.19455 -513.56459 0.10830 0.00000 0.00000 0.00000 + H -0.64051 0.03501 -0.91776 -0.00877 0.00563 -0.01714 -234.02452 -411.03817 -186.98347 -0.02459 0.00000 0.00000 0.00000 + H 0.79042 0.78547 0.05566 -0.02668 -0.01368 -0.01227 744.51631 -2161.96116 2381.14605 -0.07138 0.00000 0.00000 0.00000 + H -0.61297 0.09169 0.86301 -0.01390 0.00083 0.00985 -668.46679 405.68788 -1378.15703 -0.02385 0.00000 0.00000 0.00000 + H 0.49394 -0.89038 0.02850 0.01799 -0.04384 -0.00113 281.08916 1513.37529 -736.14919 0.01152 0.00000 0.00000 0.00000 +5 +time= 122.000 (fs) Energy= -8.20867 (Hartree) Temperature= 153.047 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04721 -0.00617 -0.04272 0.03158 0.03684 0.01998 -374.24072 282.87855 -246.28121 0.11469 0.00000 0.00000 0.00000 + H -0.64445 0.03800 -0.92628 -0.00546 0.00611 -0.01446 -394.46482 298.92062 -852.08283 -0.02880 0.00000 0.00000 0.00000 + H 0.78745 0.76145 0.07522 -0.02258 -0.00603 -0.01403 -297.56140 -2402.22417 1955.36472 -0.06186 0.00000 0.00000 0.00000 + H -0.62379 0.10048 0.85586 -0.01350 -0.00108 0.00984 -1081.81463 879.59456 -714.73530 -0.02400 0.00000 0.00000 0.00000 + H 0.50831 -0.89249 0.02237 0.01010 -0.03574 -0.00108 1437.76170 -211.69946 -613.19709 -0.00004 0.00000 0.00000 0.00000 +5 +time= 123.000 (fs) Energy= -8.21065 (Hartree) Temperature= 252.493 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04681 0.00215 -0.04252 0.02601 0.00937 0.01682 40.54785 831.66524 20.17309 0.12922 0.00000 0.00000 0.00000 + H -0.64825 0.04795 -0.94010 0.00085 0.00580 -0.00660 -380.06432 995.32819 -1382.09822 -0.03677 0.00000 0.00000 0.00000 + H 0.77619 0.73841 0.08968 -0.01273 0.00546 -0.01405 -1126.11821 -2303.43881 1446.17363 -0.04283 0.00000 0.00000 0.00000 + H -0.63843 0.11270 0.85537 -0.01011 -0.00348 0.00558 -1463.68248 1221.89117 -48.92798 -0.02726 0.00000 0.00000 0.00000 + H 0.53049 -0.90825 0.01752 -0.00388 -0.01713 -0.00154 2217.93226 -1575.66096 -484.67062 -0.02236 0.00000 0.00000 0.00000 +5 +time= 124.000 (fs) Energy= -8.21048 (Hartree) Temperature= 343.696 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04273 0.01294 -0.03997 0.01254 -0.02015 0.01238 407.44119 1078.68644 255.06932 0.14004 0.00000 0.00000 0.00000 + H -0.64905 0.06284 -0.95553 0.00756 0.00498 0.00278 -79.94495 1488.96708 -1543.55175 -0.04558 0.00000 0.00000 0.00000 + H 0.76124 0.72015 0.09886 0.00167 0.01931 -0.01220 -1494.88904 -1826.45455 917.98078 -0.01770 0.00000 0.00000 0.00000 + H -0.65546 0.12529 0.85927 -0.00482 -0.00575 -0.00098 -1703.56046 1258.71188 389.44398 -0.03322 0.00000 0.00000 0.00000 + H 0.55334 -0.93036 0.01355 -0.01679 0.00160 -0.00176 2285.05566 -2211.13728 -397.23403 -0.04354 0.00000 0.00000 0.00000 +5 +time= 125.000 (fs) Energy= -8.20832 (Hartree) Temperature= 296.984 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03640 0.02240 -0.03560 -0.00397 -0.04320 0.00791 632.73908 946.80477 437.32326 0.14397 0.00000 0.00000 0.00000 + H -0.64441 0.07970 -0.96831 0.01241 0.00389 0.01035 464.15713 1685.56203 -1277.62607 -0.05203 0.00000 0.00000 0.00000 + H 0.74883 0.71091 0.10332 0.01582 0.03135 -0.00923 -1240.64890 -924.47680 446.45969 0.00553 0.00000 0.00000 0.00000 + H -0.67315 0.13456 0.86397 0.00084 -0.00731 -0.00735 -1768.97141 927.12242 470.43283 -0.03979 0.00000 0.00000 0.00000 + H 0.56965 -0.95217 0.01000 -0.02492 0.01522 -0.00150 1630.70416 -2180.81326 -354.63763 -0.05768 0.00000 0.00000 0.00000 +5 +time= 126.000 (fs) Energy= -8.20710 (Hartree) Temperature= 180.894 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02986 0.02723 -0.02999 -0.01362 -0.05290 0.00511 654.52002 482.64051 560.98151 0.14675 0.00000 0.00000 0.00000 + H -0.63329 0.09562 -0.97510 0.01427 0.00273 0.01424 1111.82101 1591.93359 -678.76407 -0.05387 0.00000 0.00000 0.00000 + H 0.74458 0.71424 0.10413 0.02182 0.03509 -0.00668 -425.34679 333.65969 81.35671 0.01564 0.00000 0.00000 0.00000 + H -0.69006 0.13738 0.86595 0.00553 -0.00781 -0.01161 -1690.91679 282.19367 197.98004 -0.04441 0.00000 0.00000 0.00000 + H 0.57405 -0.96934 0.00661 -0.02785 0.02282 -0.00089 440.23457 -1716.63424 -339.05483 -0.06411 0.00000 0.00000 0.00000 +5 +time= 127.000 (fs) Energy= -8.20891 (Hartree) Temperature= 169.182 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02467 0.02554 -0.02359 -0.01074 -0.04613 0.00451 518.46018 -169.26400 640.33157 0.15286 0.00000 0.00000 0.00000 + H -0.61596 0.10855 -0.97431 0.01291 0.00169 0.01383 1733.21241 1293.69602 78.89896 -0.05039 0.00000 0.00000 0.00000 + H 0.75025 0.73053 0.10223 0.01566 0.02706 -0.00535 567.53367 1628.59007 -190.55947 0.00669 0.00000 0.00000 0.00000 + H -0.70506 0.13203 0.86278 0.00831 -0.00722 -0.01281 -1499.67779 -535.01246 -316.86006 -0.04562 0.00000 0.00000 0.00000 + H 0.56393 -0.97959 0.00335 -0.02603 0.02452 -0.00009 -1011.73961 -1025.57350 -326.19078 -0.06354 0.00000 0.00000 0.00000 +5 +time= 128.000 (fs) Energy= -8.21239 (Hartree) Temperature= 321.443 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02104 0.01747 -0.01656 0.00017 -0.02639 0.00516 363.86267 -806.32727 702.06192 0.15808 0.00000 0.00000 0.00000 + H -0.59338 0.11786 -0.96629 0.00876 0.00099 0.00937 2257.63605 931.12355 802.14767 -0.04255 0.00000 0.00000 0.00000 + H 0.76253 0.75568 0.09811 0.00220 0.01117 -0.00445 1227.36011 2514.95769 -411.94666 -0.01592 0.00000 0.00000 0.00000 + H -0.71708 0.11867 0.85373 0.00864 -0.00565 -0.01075 -1201.72011 -1336.03554 -905.12661 -0.04358 0.00000 0.00000 0.00000 + H 0.53989 -0.98223 0.00046 -0.01972 0.01983 0.00076 -2404.45043 -264.05798 -288.48556 -0.05603 0.00000 0.00000 0.00000 +5 +time= 129.000 (fs) Energy= -8.21462 (Hartree) Temperature= 512.922 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01787 0.00505 -0.00890 0.01058 0.00016 0.00539 316.72186 -1242.30304 766.74578 0.15466 0.00000 0.00000 0.00000 + H -0.56698 0.12440 -0.95323 0.00274 0.00079 0.00187 2640.63578 653.46052 1305.87841 -0.03268 0.00000 0.00000 0.00000 + H 0.77540 0.78306 0.09223 -0.01064 -0.00549 -0.00286 1287.50981 2738.22633 -588.45888 -0.04140 0.00000 0.00000 0.00000 + H -0.72533 0.09927 0.83982 0.00636 -0.00331 -0.00581 -824.91572 -1940.37513 -1391.51814 -0.03944 0.00000 0.00000 0.00000 + H 0.50565 -0.97837 -0.00162 -0.00905 0.00786 0.00148 -3423.59532 385.82890 -208.49832 -0.04114 0.00000 0.00000 0.00000 +5 +time= 130.000 (fs) Energy= -8.21388 (Hartree) Temperature= 583.638 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01378 -0.00855 -0.00053 0.01560 0.02859 0.00411 408.93767 -1359.91807 836.38803 0.14043 0.00000 0.00000 0.00000 + H -0.53873 0.13014 -0.93878 -0.00368 0.00094 -0.00655 2824.24616 574.05865 1444.75630 -0.02381 0.00000 0.00000 0.00000 + H 0.78353 0.80655 0.08540 -0.01853 -0.01837 -0.00032 812.19958 2349.49075 -682.82826 -0.06195 0.00000 0.00000 0.00000 + H -0.72996 0.07705 0.82351 0.00195 -0.00054 0.00097 -463.20923 -2221.54958 -1630.68322 -0.03442 0.00000 0.00000 0.00000 + H 0.46745 -0.97183 -0.00251 0.00467 -0.01062 0.00183 -3820.81249 654.39036 -88.85217 -0.02024 0.00000 0.00000 0.00000 +5 +time= 131.000 (fs) Energy= -8.21107 (Hartree) Temperature= 484.549 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00786 -0.01967 0.00843 0.01522 0.05214 0.00058 591.46772 -1112.11431 896.10172 0.12232 0.00000 0.00000 0.00000 + H -0.51112 0.13764 -0.92713 -0.00875 0.00090 -0.01289 2760.97495 749.97415 1164.80307 -0.01850 0.00000 0.00000 0.00000 + H 0.78371 0.82230 0.07883 -0.02064 -0.02588 0.00289 18.07206 1574.89656 -656.28328 -0.07390 0.00000 0.00000 0.00000 + H -0.73245 0.05587 0.80810 -0.00329 0.00221 0.00778 -249.28258 -2118.54741 -1540.77431 -0.02942 0.00000 0.00000 0.00000 + H 0.43272 -0.96922 -0.00207 0.01743 -0.02933 0.00164 -3472.85565 261.25100 43.63200 -0.00050 0.00000 0.00000 0.00000 +5 +time= 132.000 (fs) Energy= -8.20927 (Hartree) Temperature= 331.357 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00007 -0.02499 0.01762 0.01213 0.05962 -0.00530 793.37872 -532.60433 919.65373 0.11282 0.00000 0.00000 0.00000 + H -0.48643 0.14922 -0.92162 -0.01111 -0.00004 -0.01450 2469.52844 1157.85605 551.55676 -0.01779 0.00000 0.00000 0.00000 + H 0.77512 0.82895 0.07390 -0.01733 -0.02750 0.00636 -858.88863 664.57001 -493.05939 -0.07534 0.00000 0.00000 0.00000 + H -0.73517 0.03940 0.79674 -0.00718 0.00443 0.01229 -271.81335 -1646.23148 -1136.82032 -0.02559 0.00000 0.00000 0.00000 + H 0.40796 -0.97741 -0.00062 0.02347 -0.03646 0.00112 -2475.43974 -818.95707 145.50222 0.00590 0.00000 0.00000 0.00000 +5 +time= 133.000 (fs) Energy= -8.21013 (Hartree) Temperature= 305.023 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00974 -0.02282 0.02639 0.00615 0.04455 -0.01248 966.91809 217.73460 876.53823 0.11776 0.00000 0.00000 0.00000 + H -0.46597 0.16581 -0.92345 -0.01060 -0.00216 -0.01085 2046.11936 1659.27867 -183.43105 -0.02109 0.00000 0.00000 0.00000 + H 0.75923 0.82709 0.07189 -0.00876 -0.02262 0.00974 -1588.30668 -185.87928 -201.10732 -0.06501 0.00000 0.00000 0.00000 + H -0.74019 0.03016 0.79121 -0.00769 0.00576 0.01272 -501.84386 -924.83197 -552.50615 -0.02482 0.00000 0.00000 0.00000 + H 0.39600 -0.99851 0.00118 0.02086 -0.02548 0.00082 -1196.49228 -2110.33974 179.83940 -0.00684 0.00000 0.00000 0.00000 +5 +time= 134.000 (fs) Energy= -8.21130 (Hartree) Temperature= 406.253 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02049 -0.01410 0.03384 -0.00622 0.01329 -0.01900 1074.87078 871.57839 744.92917 0.12898 0.00000 0.00000 0.00000 + H -0.44990 0.18603 -0.93142 -0.00813 -0.00498 -0.00375 1607.05085 2022.14907 -797.22242 -0.02689 0.00000 0.00000 0.00000 + H 0.73987 0.81879 0.07388 0.00482 -0.01087 0.01272 -1936.75155 -830.36789 198.76084 -0.04329 0.00000 0.00000 0.00000 + H -0.74816 0.02843 0.79115 -0.00423 0.00617 0.00902 -797.53905 -172.26143 -6.00301 -0.02840 0.00000 0.00000 0.00000 + H 0.39513 -1.02747 0.00259 0.01369 -0.00355 0.00099 -86.48233 -2895.44088 140.57480 -0.03041 0.00000 0.00000 0.00000 +5 +time= 135.000 (fs) Energy= -8.20995 (Hartree) Temperature= 437.208 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03098 -0.00223 0.03908 -0.02497 -0.02156 -0.02367 1048.98939 1187.23842 524.51352 0.13544 0.00000 0.00000 0.00000 + H -0.43783 0.20640 -0.94266 -0.00489 -0.00755 0.00400 1207.30066 2037.29724 -1123.71130 -0.03334 0.00000 0.00000 0.00000 + H 0.72288 0.80773 0.08072 0.02128 0.00567 0.01507 -1698.94659 -1105.61851 683.52187 -0.01490 0.00000 0.00000 0.00000 + H -0.75821 0.03235 0.79411 0.00173 0.00594 0.00308 -1005.15173 391.70587 296.14564 -0.03519 0.00000 0.00000 0.00000 + H 0.40101 -1.05557 0.00307 0.00674 0.01754 0.00148 587.75522 -2810.04936 47.85587 -0.05202 0.00000 0.00000 0.00000 +5 +time= 136.000 (fs) Energy= -8.20705 (Hartree) Temperature= 286.155 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03903 0.00838 0.04143 -0.04233 -0.04738 -0.02613 805.36165 1060.68254 234.33995 0.13678 0.00000 0.00000 0.00000 + H -0.42955 0.22268 -0.95385 -0.00178 -0.00907 0.01014 827.22801 1627.82099 -1119.04234 -0.03848 0.00000 0.00000 0.00000 + H 0.71497 0.79909 0.09305 0.03424 0.01966 0.01646 -790.80558 -864.33393 1233.62209 0.00856 0.00000 0.00000 0.00000 + H -0.76881 0.03882 0.79667 0.00772 0.00535 -0.00257 -1059.45289 646.63266 255.79069 -0.04182 0.00000 0.00000 0.00000 + H 0.40881 -1.07541 0.00235 0.00199 0.03142 0.00201 780.14785 -1984.48227 -71.26299 -0.06504 0.00000 0.00000 0.00000 +5 +time= 137.000 (fs) Energy= -8.20622 (Hartree) Temperature= 102.397 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.04230 0.01392 0.04045 -0.04742 -0.05366 -0.02591 327.21848 553.89529 -98.03622 0.14113 0.00000 0.00000 0.00000 + H -0.42517 0.23139 -0.96229 0.00064 -0.00913 0.01337 438.04332 870.51390 -843.48371 -0.04073 0.00000 0.00000 0.00000 + H 0.72090 0.79702 0.11125 0.03534 0.02137 0.01613 593.08775 -207.09284 1820.21632 0.01350 0.00000 0.00000 0.00000 + H -0.77862 0.04481 0.79573 0.01174 0.00452 -0.00614 -980.88423 599.06643 -94.23863 -0.04515 0.00000 0.00000 0.00000 + H 0.41458 -1.08289 0.00039 -0.00048 0.03682 0.00243 576.30275 -748.16723 -195.76825 -0.06876 0.00000 0.00000 0.00000 +5 +time= 138.000 (fs) Energy= -8.20879 (Hartree) Temperature= 119.334 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03957 0.01268 0.03605 -0.03711 -0.03928 -0.02207 -273.12457 -123.41583 -439.50454 0.15066 0.00000 0.00000 0.00000 + H -0.42451 0.23105 -0.96647 0.00197 -0.00770 0.01305 66.68037 -33.78732 -418.60934 -0.03939 0.00000 0.00000 0.00000 + H 0.74020 0.80092 0.13506 0.02300 0.00936 0.01317 1930.12514 390.17221 2380.97231 -0.00285 0.00000 0.00000 0.00000 + H -0.78667 0.04847 0.78943 0.01282 0.00355 -0.00693 -805.53341 366.68509 -629.97042 -0.04421 0.00000 0.00000 0.00000 + H 0.41608 -1.07679 -0.00270 -0.00083 0.03402 0.00266 150.24067 609.79461 -309.30132 -0.06421 0.00000 0.00000 0.00000 +5 +time= 139.000 (fs) Energy= -8.21218 (Hartree) Temperature= 337.747 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.03150 0.00563 0.02858 -0.01880 -0.01333 -0.01456 -807.30118 -704.76868 -746.75856 0.15694 0.00000 0.00000 0.00000 + H -0.42667 0.22274 -0.96639 0.00196 -0.00495 0.00899 -215.98161 -831.41948 8.78480 -0.03498 0.00000 0.00000 0.00000 + H 0.76703 0.80524 0.16321 0.00470 -0.00740 0.00779 2682.76045 432.52844 2814.38587 -0.02978 0.00000 0.00000 0.00000 + H -0.79221 0.04970 0.77757 0.01090 0.00254 -0.00497 -553.59833 123.07026 -1186.20316 -0.04016 0.00000 0.00000 0.00000 + H 0.41338 -1.05813 -0.00663 0.00112 0.02316 0.00268 -269.87800 1866.05750 -393.20605 -0.05202 0.00000 0.00000 0.00000 +5 +time= 140.000 (fs) Energy= -8.21351 (Hartree) Temperature= 544.843 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02013 -0.00434 0.01886 -0.00125 0.01520 -0.00477 -1136.82436 -997.11465 -971.91718 0.15197 0.00000 0.00000 0.00000 + H -0.43037 0.20961 -0.96352 0.00067 -0.00128 0.00169 -370.22421 -1312.63216 286.95421 -0.02893 0.00000 0.00000 0.00000 + H 0.79366 0.80355 0.19354 -0.01153 -0.02023 0.00136 2663.56089 -169.18904 3033.75099 -0.05505 0.00000 0.00000 0.00000 + H -0.79488 0.04981 0.76162 0.00650 0.00154 -0.00081 -267.50602 10.82106 -1595.10976 -0.03496 0.00000 0.00000 0.00000 + H 0.40872 -1.03045 -0.01089 0.00558 0.00482 0.00251 -465.59723 2768.74331 -425.64636 -0.03302 0.00000 0.00000 0.00000 +5 +time= 141.000 (fs) Energy= -8.21218 (Hartree) Temperature= 573.848 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00781 -0.01360 0.00808 0.01134 0.04030 0.00521 -1232.26813 -925.95643 -1078.70601 0.13673 0.00000 0.00000 0.00000 + H -0.43464 0.19593 -0.96068 -0.00132 0.00263 -0.00716 -427.10507 -1367.84560 283.33507 -0.02308 0.00000 0.00000 0.00000 + H 0.81372 0.79198 0.22368 -0.02228 -0.02615 -0.00478 2005.91513 -1157.07588 3013.73252 -0.07251 0.00000 0.00000 0.00000 + H -0.79526 0.05076 0.74440 0.00067 0.00052 0.00448 -37.51719 94.56380 -1722.04882 -0.03001 0.00000 0.00000 0.00000 + H 0.40591 -1.00031 -0.01478 0.01161 -0.01727 0.00229 -280.95287 3013.86826 -388.89091 -0.01114 0.00000 0.00000 0.00000 +5 +time= 142.000 (fs) Energy= -8.21012 (Hartree) Temperature= 443.258 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00359 -0.01869 -0.00247 0.01918 0.05441 0.01295 -1139.92169 -509.19778 -1055.18332 0.12123 0.00000 0.00000 0.00000 + H -0.43911 0.18605 -0.96136 -0.00283 0.00586 -0.01459 -446.67240 -988.34401 -67.68330 -0.01934 0.00000 0.00000 0.00000 + H 0.82327 0.77004 0.25148 -0.02707 -0.02550 -0.00970 954.31400 -2194.38852 2779.94125 -0.08015 0.00000 0.00000 0.00000 + H -0.79485 0.05446 0.72940 -0.00495 -0.00063 0.00928 41.00984 370.16594 -1499.84643 -0.02594 0.00000 0.00000 0.00000 + H 0.40927 -0.97617 -0.01752 0.01569 -0.03410 0.00212 335.74564 2413.32541 -274.62628 0.00420 0.00000 0.00000 0.00000 +5 +time= 143.000 (fs) Energy= -8.21009 (Hartree) Temperature= 327.576 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01282 -0.01726 -0.01167 0.02386 0.04985 0.01650 -923.07343 142.73732 -919.88096 0.11673 0.00000 0.00000 0.00000 + H -0.44359 0.18332 -0.96841 -0.00253 0.00754 -0.01729 -448.42291 -273.18113 -704.67910 -0.01961 0.00000 0.00000 0.00000 + H 0.82086 0.73981 0.27532 -0.02592 -0.01915 -0.01270 -240.90544 -3022.92966 2383.64925 -0.07697 0.00000 0.00000 0.00000 + H -0.79550 0.06212 0.71978 -0.00859 -0.00208 0.01172 -65.52025 765.69689 -961.84158 -0.02347 0.00000 0.00000 0.00000 + H 0.42173 -0.96456 -0.01841 0.01324 -0.03607 0.00187 1245.59099 1161.06613 -88.93017 0.00332 0.00000 0.00000 0.00000 +5 +time= 144.000 (fs) Energy= -8.21203 (Hartree) Temperature= 361.716 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01913 -0.00907 -0.01886 0.02380 0.02760 0.01520 -630.44090 818.84013 -719.07392 0.12417 0.00000 0.00000 0.00000 + H -0.44739 0.18899 -0.98265 0.00007 0.00740 -0.01375 -379.59481 567.10028 -1423.99840 -0.02498 0.00000 0.00000 0.00000 + H 0.80762 0.70484 0.29422 -0.01846 -0.00766 -0.01307 -1323.58662 -3496.50968 1890.16849 -0.06220 0.00000 0.00000 0.00000 + H -0.79845 0.07344 0.71724 -0.00900 -0.00384 0.01052 -295.04340 1132.60392 -253.37553 -0.02389 0.00000 0.00000 0.00000 + H 0.44264 -0.96602 -0.01706 0.00367 -0.02340 0.00119 2090.89389 -145.69896 134.65396 -0.01311 0.00000 0.00000 0.00000 +5 +time= 145.000 (fs) Energy= -8.21289 (Hartree) Temperature= 461.746 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02230 0.00375 -0.02400 0.01518 -0.00281 0.00981 -317.31616 1281.95774 -513.51964 0.13384 0.00000 0.00000 0.00000 + H -0.44901 0.20178 -1.00223 0.00415 0.00595 -0.00548 -162.25772 1279.46323 -1958.86718 -0.03442 0.00000 0.00000 0.00000 + H 0.78744 0.66959 0.30811 -0.00445 0.00812 -0.01011 -2018.24679 -3525.58048 1388.67287 -0.03678 0.00000 0.00000 0.00000 + H -0.80370 0.08636 0.72131 -0.00632 -0.00567 0.00585 -524.15007 1291.82024 406.22642 -0.02806 0.00000 0.00000 0.00000 + H 0.46749 -0.97552 -0.01371 -0.00847 -0.00555 -0.00001 2485.75340 -949.47231 335.18446 -0.03457 0.00000 0.00000 0.00000 +5 +time= 146.000 (fs) Energy= -8.21067 (Hartree) Temperature= 443.532 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02309 0.01757 -0.02760 -0.00109 -0.03147 0.00237 -79.00929 1381.93311 -360.39261 0.13761 0.00000 0.00000 0.00000 + H -0.44684 0.21862 -1.02340 0.00813 0.00402 0.00408 216.88292 1683.45631 -2116.69120 -0.04475 0.00000 0.00000 0.00000 + H 0.76681 0.63944 0.31814 0.01355 0.02529 -0.00423 -2062.54536 -3014.41015 1003.12661 -0.00650 0.00000 0.00000 0.00000 + H -0.81030 0.09760 0.72937 -0.00198 -0.00712 -0.00064 -660.60711 1124.00117 806.47496 -0.03482 0.00000 0.00000 0.00000 + H 0.48993 -0.98663 -0.00925 -0.01851 0.00923 -0.00149 2243.40821 -1111.36863 446.63522 -0.05153 0.00000 0.00000 0.00000 +5 +time= 147.000 (fs) Energy= -8.20715 (Hartree) Temperature= 265.295 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02329 0.02854 -0.03056 -0.01584 -0.05019 -0.00311 -20.22338 1097.25269 -295.92313 0.13777 0.00000 0.00000 0.00000 + H -0.44005 0.23589 -1.04202 0.01063 0.00228 0.01172 679.41914 1727.04770 -1861.76336 -0.05221 0.00000 0.00000 0.00000 + H 0.75348 0.62021 0.32662 0.02753 0.03742 0.00133 -1333.01159 -1923.34082 848.77414 0.01624 0.00000 0.00000 0.00000 + H -0.81726 0.10379 0.73766 0.00225 -0.00776 -0.00691 -695.82600 619.32490 828.61598 -0.04126 0.00000 0.00000 0.00000 + H 0.50387 -0.99474 -0.00497 -0.02446 0.01813 -0.00291 1394.65209 -810.89901 427.34491 -0.06054 0.00000 0.00000 0.00000 +5 +time= 148.000 (fs) Energy= -8.20604 (Hartree) Temperature= 94.611 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02492 0.03376 -0.03369 -0.01773 -0.05288 -0.00183 -162.35550 521.72278 -312.42536 0.14212 0.00000 0.00000 0.00000 + H -0.42879 0.25061 -1.05491 0.01099 0.00111 0.01553 1125.24725 1472.50718 -1289.50778 -0.05447 0.00000 0.00000 0.00000 + H 0.75293 0.61573 0.33572 0.02797 0.03784 0.00190 -55.35567 -448.04391 909.53765 0.01900 0.00000 0.00000 0.00000 + H -0.82389 0.10250 0.74249 0.00504 -0.00739 -0.01135 -662.84605 -129.56834 483.70507 -0.04478 0.00000 0.00000 0.00000 + H 0.50500 -0.99759 -0.00218 -0.02612 0.02117 -0.00408 113.00511 -285.46169 279.35954 -0.06186 0.00000 0.00000 0.00000 +5 +time= 149.000 (fs) Energy= -8.20825 (Hartree) Temperature= 109.430 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02879 0.03214 -0.03711 -0.00568 -0.04033 0.00648 -387.40066 -161.36792 -342.63109 0.15102 0.00000 0.00000 0.00000 + H -0.41366 0.26125 -1.06041 0.00917 0.00068 0.01490 1513.13814 1064.12385 -549.29378 -0.05143 0.00000 0.00000 0.00000 + H 0.76462 0.62525 0.34551 0.01463 0.02688 -0.00322 1168.49774 951.59139 978.79061 0.00147 0.00000 0.00000 0.00000 + H -0.82957 0.09294 0.74150 0.00567 -0.00601 -0.01315 -567.75023 -956.23886 -99.31826 -0.04464 0.00000 0.00000 0.00000 + H 0.49174 -0.99466 -0.00164 -0.02367 0.01864 -0.00486 -1326.07394 293.58070 54.37506 -0.05641 0.00000 0.00000 0.00000 +5 +time= 150.000 (fs) Energy= -8.21116 (Hartree) Temperature= 267.025 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03396 0.02466 -0.04006 0.01086 -0.01901 0.01700 -516.80733 -748.08204 -295.26091 0.15591 0.00000 0.00000 0.00000 + H -0.39509 0.26804 -1.05837 0.00564 0.00104 0.01029 1857.43793 678.81224 203.56249 -0.04474 0.00000 0.00000 0.00000 + H 0.78243 0.64381 0.35390 -0.00318 0.01140 -0.00987 1781.91760 1856.22371 839.63582 -0.02490 0.00000 0.00000 0.00000 + H -0.83352 0.07623 0.73423 0.00390 -0.00378 -0.01208 -395.47914 -1670.67236 -727.52848 -0.04164 0.00000 0.00000 0.00000 + H 0.46576 -0.98673 -0.00329 -0.01711 0.01021 -0.00517 -2598.40932 792.43603 -165.84151 -0.04463 0.00000 0.00000 0.00000 +5 +time= 151.000 (fs) Energy= -8.21230 (Hartree) Temperature= 394.113 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03845 0.01372 -0.04126 0.02331 0.00573 0.02491 -448.83867 -1093.91661 -119.51942 0.15027 0.00000 0.00000 0.00000 + H -0.37352 0.27268 -1.05023 0.00118 0.00203 0.00302 2157.17176 463.94974 814.27536 -0.03685 0.00000 0.00000 0.00000 + H 0.79891 0.66532 0.35848 -0.01739 -0.00264 -0.01428 1647.44228 2151.51297 457.56260 -0.04914 0.00000 0.00000 0.00000 + H -0.83534 0.05500 0.72204 -0.00014 -0.00098 -0.00847 -181.49246 -2122.54213 -1218.48771 -0.03706 0.00000 0.00000 0.00000 + H 0.43157 -0.97644 -0.00646 -0.00686 -0.00419 -0.00502 -3418.69504 1029.01721 -316.37107 -0.02721 0.00000 0.00000 0.00000 +5 +time= 152.000 (fs) Energy= -8.21128 (Hartree) Temperature= 393.847 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04043 0.00242 -0.03954 0.02935 0.02950 0.02799 -198.66154 -1129.90722 172.06859 0.13600 0.00000 0.00000 0.00000 + H -0.34983 0.27773 -1.03873 -0.00324 0.00314 -0.00464 2368.13942 504.64723 1150.02636 -0.03018 0.00000 0.00000 0.00000 + H 0.80835 0.68495 0.35789 -0.02527 -0.01289 -0.01530 944.45999 1962.33135 -58.53028 -0.06631 0.00000 0.00000 0.00000 + H -0.83569 0.03270 0.70756 -0.00567 0.00200 -0.00324 -35.38185 -2230.00221 -1448.25874 -0.03181 0.00000 0.00000 0.00000 + H 0.39554 -0.96881 -0.01022 0.00496 -0.02169 -0.00464 -3603.62057 763.51686 -376.32843 -0.00770 0.00000 0.00000 0.00000 +5 +time= 153.000 (fs) Energy= -8.20990 (Hartree) Temperature= 310.345 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03883 -0.00607 -0.03428 0.03087 0.04501 0.02578 159.86529 -849.16473 525.93576 0.12253 0.00000 0.00000 0.00000 + H -0.32539 0.28590 -1.02715 -0.00672 0.00346 -0.00997 2444.65193 817.35258 1157.99812 -0.02638 0.00000 0.00000 0.00000 + H 0.80772 0.69981 0.35214 -0.02694 -0.01886 -0.01317 -63.55963 1485.99638 -575.14449 -0.07470 0.00000 0.00000 0.00000 + H -0.83648 0.01297 0.69385 -0.01106 0.00469 0.00191 -78.68763 -1973.13678 -1371.00364 -0.02671 0.00000 0.00000 0.00000 + H 0.36430 -0.97027 -0.01390 0.01397 -0.03420 -0.00441 -3123.54502 -145.83287 -368.14756 0.00526 0.00000 0.00000 0.00000 +5 +time= 154.000 (fs) Energy= -8.21046 (Hartree) Temperature= 287.627 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03325 -0.00934 -0.02553 0.02916 0.04381 0.01873 558.78583 -327.34699 874.55502 0.11976 0.00000 0.00000 0.00000 + H -0.30155 0.29913 -1.01807 -0.00876 0.00224 -0.01097 2383.81010 1322.57971 908.06794 -0.02604 0.00000 0.00000 0.00000 + H 0.79652 0.70873 0.34232 -0.02266 -0.02007 -0.00826 -1119.50459 892.36003 -982.59736 -0.07284 0.00000 0.00000 0.00000 + H -0.84001 -0.00110 0.68349 -0.01403 0.00669 0.00495 -353.09034 -1407.36942 -1036.21428 -0.02345 0.00000 0.00000 0.00000 + H 0.34265 -0.98521 -0.01735 0.01637 -0.03257 -0.00434 -2165.58123 -1494.54182 -344.31086 0.00257 0.00000 0.00000 0.00000 +5 +time= 155.000 (fs) Energy= -8.21261 (Hartree) Temperature= 414.722 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02375 -0.00680 -0.01401 0.02149 0.02504 0.00784 949.85435 254.00076 1152.38999 0.12770 0.00000 0.00000 0.00000 + H -0.27933 0.31744 -1.01239 -0.00940 -0.00063 -0.00767 2222.25059 1832.00407 567.31183 -0.02876 0.00000 0.00000 0.00000 + H 0.77687 0.71177 0.33042 -0.01222 -0.01558 -0.00076 -1965.34728 303.91417 -1189.60342 -0.05916 0.00000 0.00000 0.00000 + H -0.84775 -0.00789 0.67755 -0.01279 0.00783 0.00458 -774.10819 -678.44193 -593.30592 -0.02427 0.00000 0.00000 0.00000 + H 0.33175 -1.01220 -0.02093 0.01293 -0.01659 -0.00393 -1089.85159 -2698.72884 -358.66817 -0.01550 0.00000 0.00000 0.00000 +5 +time= 156.000 (fs) Energy= -8.21330 (Hartree) Temperature= 580.743 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01108 -0.00012 -0.00097 0.00443 -0.00353 -0.00551 1267.02730 667.76385 1304.45354 0.13638 0.00000 0.00000 0.00000 + H -0.25945 0.33855 -1.00931 -0.00902 -0.00441 -0.00189 1987.81912 2110.48283 308.71807 -0.03340 0.00000 0.00000 0.00000 + H 0.75348 0.71024 0.31934 0.00417 -0.00483 0.00883 -2338.74557 -153.17501 -1108.05189 -0.03413 0.00000 0.00000 0.00000 + H -0.85950 -0.00772 0.67507 -0.00733 0.00817 0.00129 -1175.38298 16.49283 -248.87296 -0.02993 0.00000 0.00000 0.00000 + H 0.32950 -1.04426 -0.02526 0.00772 0.00464 -0.00271 -225.18945 -3205.80260 -432.80772 -0.03891 0.00000 0.00000 0.00000 +5 +time= 157.000 (fs) Energy= -8.21087 (Hartree) Temperature= 584.623 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00294 0.00738 0.01196 -0.01907 -0.03192 -0.01896 1402.27053 750.00169 1292.14476 0.13830 0.00000 0.00000 0.00000 + H -0.24284 0.35845 -1.00705 -0.00799 -0.00795 0.00402 1661.25629 1989.77971 225.93973 -0.03811 0.00000 0.00000 0.00000 + H 0.73332 0.70729 0.31271 0.02299 0.00969 0.01874 -2016.42227 -294.33300 -663.09673 -0.00428 0.00000 0.00000 0.00000 + H -0.87369 -0.00257 0.67332 0.00035 0.00792 -0.00297 -1419.20466 515.22557 -174.88419 -0.03819 0.00000 0.00000 0.00000 + H 0.33222 -1.07306 -0.03082 0.00370 0.02235 -0.00082 272.06940 -2880.83030 -555.88728 -0.05772 0.00000 0.00000 0.00000 +5 +time= 158.000 (fs) Energy= -8.20755 (Hartree) Temperature= 385.220 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01552 0.01196 0.02299 -0.03818 -0.04940 -0.02864 1257.43210 457.97770 1103.42668 0.13742 0.00000 0.00000 0.00000 + H -0.23082 0.37282 -1.00391 -0.00656 -0.01030 0.00831 1202.08775 1437.56934 313.37615 -0.04084 0.00000 0.00000 0.00000 + H 0.72381 0.70751 0.31420 0.03543 0.01986 0.02517 -950.31040 21.83891 148.79276 0.01603 0.00000 0.00000 0.00000 + H -0.88837 0.00487 0.66900 0.00763 0.00717 -0.00617 -1467.61567 744.20231 -431.35209 -0.04506 0.00000 0.00000 0.00000 + H 0.33610 -1.09248 -0.03789 0.00160 0.03274 0.00128 388.39288 -1941.51555 -706.78638 -0.06755 0.00000 0.00000 0.00000 +5 +time= 159.000 (fs) Energy= -8.20708 (Hartree) Temperature= 187.474 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02393 0.01082 0.03069 -0.04190 -0.04716 -0.03074 841.55457 -113.17732 770.44173 0.14230 0.00000 0.00000 0.00000 + H -0.22460 0.37845 -0.99883 -0.00488 -0.01090 0.01007 621.96052 563.17155 508.53021 -0.04040 0.00000 0.00000 0.00000 + H 0.72918 0.71383 0.32593 0.03296 0.01700 0.02455 536.41297 631.97232 1173.56544 0.01393 0.00000 0.00000 0.00000 + H -0.90186 0.01217 0.65951 0.01251 0.00597 -0.00714 -1349.20974 729.55334 -949.17205 -0.04771 0.00000 0.00000 0.00000 + H 0.33820 -1.09945 -0.04646 0.00121 0.03513 0.00317 209.75337 -697.35090 -857.79408 -0.06812 0.00000 0.00000 0.00000 +5 +time= 160.000 (fs) Energy= -8.20954 (Hartree) Temperature= 195.405 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02701 0.00339 0.03445 -0.03114 -0.02681 -0.02547 307.47311 -743.71853 375.75991 0.15140 0.00000 0.00000 0.00000 + H -0.22438 0.37436 -0.99146 -0.00313 -0.00960 0.00892 21.87000 -409.26717 737.35464 -0.03688 0.00000 0.00000 0.00000 + H 0.74717 0.72416 0.34708 0.01773 0.00265 0.01749 1799.20704 1032.81084 2115.19547 -0.00829 0.00000 0.00000 0.00000 + H -0.91280 0.01804 0.64384 0.01404 0.00438 -0.00558 -1093.57483 587.33894 -1567.20488 -0.04586 0.00000 0.00000 0.00000 + H 0.33729 -1.09349 -0.05615 0.00239 0.02950 0.00455 -90.75477 596.31498 -968.38890 -0.06038 0.00000 0.00000 0.00000 +5 +time= 161.000 (fs) Energy= -8.21176 (Hartree) Temperature= 342.569 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02551 -0.00850 0.03462 -0.01562 0.00196 -0.01636 -150.33068 -1188.34937 17.21004 0.15451 0.00000 0.00000 0.00000 + H -0.22898 0.36219 -0.98222 -0.00151 -0.00658 0.00494 -460.14790 -1216.86635 924.00929 -0.03143 0.00000 0.00000 0.00000 + H 0.77061 0.73244 0.37432 -0.00043 -0.01358 0.00796 2343.84436 828.48089 2723.79598 -0.03674 0.00000 0.00000 0.00000 + H -0.92010 0.02272 0.62290 0.01219 0.00254 -0.00179 -730.45589 468.11819 -2094.22763 -0.04113 0.00000 0.00000 0.00000 + H 0.33428 -1.07635 -0.06612 0.00527 0.01579 0.00516 -301.34552 1713.60452 -996.91429 -0.04520 0.00000 0.00000 0.00000 +5 +time= 162.000 (fs) Energy= -8.21159 (Hartree) Temperature= 424.794 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02125 -0.02142 0.03224 -0.00267 0.03118 -0.00646 -425.52170 -1292.64637 -238.80594 0.14601 0.00000 0.00000 0.00000 + H -0.23642 0.34565 -0.97242 -0.00016 -0.00232 -0.00127 -744.22561 -1654.50765 979.42273 -0.02556 0.00000 0.00000 0.00000 + H 0.79174 0.73291 0.40360 -0.01446 -0.02479 -0.00075 2113.13115 46.48818 2928.26755 -0.06050 0.00000 0.00000 0.00000 + H -0.92350 0.02752 0.59920 0.00751 0.00059 0.00354 -339.98755 479.55767 -2369.87258 -0.03538 0.00000 0.00000 0.00000 + H 0.33176 -1.05258 -0.07542 0.00970 -0.00453 0.00487 -251.57514 2377.54575 -930.59273 -0.02458 0.00000 0.00000 0.00000 +5 +time= 163.000 (fs) Energy= -8.20958 (Hartree) Temperature= 349.926 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01606 -0.03157 0.02855 0.00604 0.05401 0.00204 -518.80653 -1014.58310 -368.21234 0.13044 0.00000 0.00000 0.00000 + H -0.24476 0.32944 -0.96427 0.00099 0.00227 -0.00821 -833.68370 -1620.81945 814.69170 -0.02047 0.00000 0.00000 0.00000 + H 0.80494 0.72265 0.43150 -0.02245 -0.02933 -0.00726 1319.96576 -1026.01896 2789.58734 -0.07560 0.00000 0.00000 0.00000 + H -0.92402 0.03408 0.57622 0.00123 -0.00140 0.00930 -51.94950 656.49659 -2297.82967 -0.02968 0.00000 0.00000 0.00000 + H 0.33320 -1.02956 -0.08335 0.01415 -0.02547 0.00403 144.26092 2302.34039 -792.88818 -0.00469 0.00000 0.00000 0.00000 +5 +time= 164.000 (fs) Energy= -8.20834 (Hartree) Temperature= 211.871 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01128 -0.03564 0.02476 0.01174 0.06155 0.00678 -478.47320 -407.37044 -379.44130 0.11907 0.00000 0.00000 0.00000 + H -0.25245 0.31818 -0.96035 0.00225 0.00602 -0.01351 -769.26567 -1125.64919 391.97978 -0.01730 0.00000 0.00000 0.00000 + H 0.80724 0.70178 0.45563 -0.02456 -0.02772 -0.01107 230.45815 -2086.87509 2413.18054 -0.08096 0.00000 0.00000 0.00000 + H -0.92378 0.04379 0.55763 -0.00466 -0.00343 0.01404 24.47654 970.90360 -1858.98822 -0.02471 0.00000 0.00000 0.00000 + H 0.34177 -1.01524 -0.08949 0.01522 -0.03639 0.00368 856.40715 1431.64471 -613.26742 0.00390 0.00000 0.00000 0.00000 +5 +time= 165.000 (fs) Energy= -8.20975 (Hartree) Temperature= 192.362 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00778 -0.03196 0.02165 0.01444 0.04880 0.00563 -349.71052 368.09374 -311.38079 0.11967 0.00000 0.00000 0.00000 + H -0.25823 0.31510 -0.96268 0.00401 0.00793 -0.01486 -577.94258 -308.51485 -232.25647 -0.01746 0.00000 0.00000 0.00000 + H 0.79826 0.67247 0.47472 -0.02079 -0.02050 -0.01163 -898.35066 -2930.68560 1908.93032 -0.07532 0.00000 0.00000 0.00000 + H -0.92502 0.05702 0.54636 -0.00792 -0.00553 0.01629 -124.69177 1322.87675 -1127.01829 -0.02181 0.00000 0.00000 0.00000 + H 0.35863 -1.01363 -0.09340 0.01026 -0.03065 0.00453 1685.98282 160.55484 -391.52874 -0.00508 0.00000 0.00000 0.00000 +5 +time= 166.000 (fs) Energy= -8.21226 (Hartree) Temperature= 335.579 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00606 -0.02129 0.01933 0.01073 0.02138 -0.00155 -171.92539 1067.37574 -231.97936 0.12820 0.00000 0.00000 0.00000 + H -0.26085 0.32089 -0.97175 0.00634 0.00774 -0.01139 -262.26006 578.78639 -907.39958 -0.02201 0.00000 0.00000 0.00000 + H 0.78022 0.63805 0.48865 -0.01065 -0.00802 -0.00815 -1803.70235 -3442.86760 1393.06682 -0.05743 0.00000 0.00000 0.00000 + H -0.92899 0.07250 0.54367 -0.00713 -0.00765 0.01516 -396.74180 1547.94512 -268.65256 -0.02287 0.00000 0.00000 0.00000 + H 0.38172 -1.02215 -0.09452 0.00074 -0.01342 0.00592 2308.98557 -851.34003 -112.19830 -0.02590 0.00000 0.00000 0.00000 +5 +time= 167.000 (fs) Energy= -8.21274 (Hartree) Temperature= 475.508 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00592 -0.00657 0.01713 -0.00205 -0.00977 -0.01292 -14.06817 1472.13104 -219.91582 0.13462 0.00000 0.00000 0.00000 + H -0.25922 0.33364 -0.98625 0.00877 0.00609 -0.00437 162.85357 1275.81131 -1449.78963 -0.03022 0.00000 0.00000 0.00000 + H 0.75808 0.60283 0.49876 0.00528 0.00837 -0.00036 -2214.76268 -3521.65097 1010.51795 -0.02904 0.00000 0.00000 0.00000 + H -0.93534 0.08738 0.54864 -0.00272 -0.00950 0.01101 -634.61278 1487.60108 496.23640 -0.02838 0.00000 0.00000 0.00000 + H 0.40630 -1.03410 -0.09254 -0.00924 0.00483 0.00667 2458.71382 -1195.76262 197.82346 -0.04699 0.00000 0.00000 0.00000 +5 +time= 168.000 (fs) Energy= -8.21046 (Hartree) Temperature= 447.284 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00609 0.00827 0.01374 -0.01925 -0.03511 -0.02421 16.48003 1484.03092 -338.60052 0.13539 0.00000 0.00000 0.00000 + H -0.25289 0.34992 -1.00355 0.01059 0.00401 0.00356 633.39175 1627.87310 -1730.40891 -0.03913 0.00000 0.00000 0.00000 + H 0.73892 0.57225 0.50803 0.02218 0.02406 0.00925 -1916.01287 -3057.71405 927.19083 0.00072 0.00000 0.00000 0.00000 + H -0.94264 0.09810 0.55836 0.00325 -0.01064 0.00520 -729.81498 1072.20751 972.70973 -0.03611 0.00000 0.00000 0.00000 + H 0.42673 -1.04316 -0.08794 -0.01675 0.01771 0.00622 2042.45681 -906.05200 460.49795 -0.06087 0.00000 0.00000 0.00000 +5 +time= 169.000 (fs) Energy= -8.20823 (Hartree) Temperature= 297.142 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00449 0.01964 0.00768 -0.02906 -0.04694 -0.02801 -159.22241 1136.42533 -606.19214 0.13717 0.00000 0.00000 0.00000 + H -0.24231 0.36615 -1.02078 0.01117 0.00229 0.00983 1058.45324 1622.52019 -1722.92084 -0.04522 0.00000 0.00000 0.00000 + H 0.72971 0.55149 0.52018 0.03028 0.03169 0.01415 -920.64616 -2075.74850 1214.82928 0.01632 0.00000 0.00000 0.00000 + H -0.94930 0.10156 0.56898 0.00843 -0.01074 -0.00066 -666.21018 345.59503 1061.24471 -0.04255 0.00000 0.00000 0.00000 + H 0.43795 -1.04554 -0.08195 -0.02080 0.02375 0.00469 1121.67539 -237.03626 599.02084 -0.06572 0.00000 0.00000 0.00000 +5 +time= 170.000 (fs) Energy= -8.20879 (Hartree) Temperature= 236.662 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00048 0.02536 -0.00190 -0.02360 -0.04273 -0.01915 -497.22270 572.25292 -957.50784 0.14577 0.00000 0.00000 0.00000 + H -0.22840 0.37980 -1.03553 0.01026 0.00136 0.01291 1390.20140 1364.73057 -1474.68803 -0.04678 0.00000 0.00000 0.00000 + H 0.73323 0.54263 0.53693 0.02344 0.02770 0.00919 351.76949 -886.28962 1675.76349 0.00889 0.00000 0.00000 0.00000 + H -0.95399 0.09602 0.57691 0.01126 -0.00968 -0.00536 -469.09789 -553.76781 793.41983 -0.04551 0.00000 0.00000 0.00000 + H 0.43674 -1.03992 -0.07600 -0.02135 0.02335 0.00244 -120.43623 561.63306 594.56554 -0.06238 0.00000 0.00000 0.00000 +5 +time= 171.000 (fs) Energy= -8.21104 (Hartree) Temperature= 348.726 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00880 0.02527 -0.01439 -0.00784 -0.02740 -0.00132 -832.29836 -8.80462 -1249.42257 0.15563 0.00000 0.00000 0.00000 + H -0.21183 0.39007 -1.04605 0.00803 0.00134 0.01239 1657.63063 1027.29307 -1052.17955 -0.04449 0.00000 0.00000 0.00000 + H 0.74591 0.54336 0.55609 0.00711 0.01673 -0.00258 1268.21098 73.03745 1915.25726 -0.01416 0.00000 0.00000 0.00000 + H -0.95551 0.08167 0.58008 0.01107 -0.00749 -0.00824 -152.19129 -1434.57289 316.53491 -0.04495 0.00000 0.00000 0.00000 + H 0.42265 -1.02685 -0.07099 -0.01835 0.01679 -0.00019 -1409.14515 1306.46200 501.77791 -0.05204 0.00000 0.00000 0.00000 +5 +time= 172.000 (fs) Energy= -8.21230 (Hartree) Temperature= 484.634 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01887 0.02089 -0.02786 0.00820 -0.00744 0.01737 -1006.54020 -438.28127 -1347.33364 0.15725 0.00000 0.00000 0.00000 + H -0.19272 0.39784 -1.05140 0.00492 0.00213 0.00880 1910.68642 777.50069 -535.23815 -0.04037 0.00000 0.00000 0.00000 + H 0.76067 0.54917 0.57304 -0.00900 0.00544 -0.01419 1476.43984 580.64999 1695.27361 -0.03909 0.00000 0.00000 0.00000 + H -0.95300 0.06048 0.57825 0.00778 -0.00439 -0.00900 250.90574 -2119.35101 -182.17776 -0.04200 0.00000 0.00000 0.00000 + H 0.39810 -1.00868 -0.06699 -0.01182 0.00418 -0.00287 -2454.63856 1817.14288 399.51856 -0.03578 0.00000 0.00000 0.00000 +5 +time= 173.000 (fs) Energy= -8.21149 (Hartree) Temperature= 490.702 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02858 0.01463 -0.03990 0.01947 0.01330 0.03135 -971.16287 -626.03696 -1203.40753 0.14792 0.00000 0.00000 0.00000 + H -0.17119 0.40510 -1.05171 0.00145 0.00331 0.00340 2153.56644 726.08250 -30.58347 -0.03640 0.00000 0.00000 0.00000 + H 0.77101 0.55609 0.58372 -0.01986 -0.00299 -0.02162 1034.04513 692.29476 1067.86060 -0.05802 0.00000 0.00000 0.00000 + H -0.94665 0.03556 0.57271 0.00174 -0.00071 -0.00771 634.89123 -2491.62398 -554.19965 -0.03750 0.00000 0.00000 0.00000 + H 0.36775 -0.99002 -0.06370 -0.00266 -0.01294 -0.00532 -3035.88156 1866.80646 329.23502 -0.01601 0.00000 0.00000 0.00000 +5 +time= 174.000 (fs) Energy= -8.20956 (Hartree) Temperature= 359.557 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03624 0.00918 -0.04844 0.02636 0.03005 0.03855 -766.19593 -544.55416 -854.32800 0.13329 0.00000 0.00000 0.00000 + H -0.14771 0.41426 -1.04816 -0.00194 0.00417 -0.00203 2347.94904 915.82763 355.15276 -0.03376 0.00000 0.00000 0.00000 + H 0.77281 0.56181 0.58594 -0.02473 -0.00814 -0.02415 179.72011 571.93954 222.12557 -0.06893 0.00000 0.00000 0.00000 + H -0.93821 0.01057 0.56556 -0.00599 0.00307 -0.00494 843.87424 -2499.63483 -715.20144 -0.03178 0.00000 0.00000 0.00000 + H 0.33731 -0.97745 -0.06084 0.00647 -0.02914 -0.00732 -3043.71773 1256.48454 285.72851 0.00118 0.00000 0.00000 0.00000 +5 +time= 175.000 (fs) Energy= -8.20864 (Hartree) Temperature= 211.103 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04075 0.00693 -0.05224 0.03082 0.03525 0.03861 -450.94851 -224.86276 -379.95564 0.12300 0.00000 0.00000 0.00000 + H -0.12313 0.42743 -1.04247 -0.00494 0.00395 -0.00566 2457.20003 1316.70118 569.06921 -0.03291 0.00000 0.00000 0.00000 + H 0.76448 0.56548 0.57941 -0.02406 -0.01011 -0.02207 -832.87032 366.65331 -652.81567 -0.07125 0.00000 0.00000 0.00000 + H -0.93068 -0.01097 0.55911 -0.01340 0.00641 -0.00199 753.61827 -2153.36959 -644.58087 -0.02574 0.00000 0.00000 0.00000 + H 0.31210 -0.97728 -0.05845 0.01174 -0.03548 -0.00879 -2520.61026 17.45651 239.49655 0.00690 0.00000 0.00000 0.00000 +5 +time= 176.000 (fs) Energy= -8.20984 (Hartree) Temperature= 187.631 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.04141 0.00909 -0.05097 0.03185 0.02456 0.03213 -66.09037 215.28835 127.37804 0.12254 0.00000 0.00000 0.00000 + H -0.09844 0.44548 -1.03609 -0.00751 0.00216 -0.00644 2469.78653 1805.37301 637.22026 -0.03391 0.00000 0.00000 0.00000 + H 0.74687 0.56711 0.56549 -0.01780 -0.00859 -0.01539 -1761.20941 163.22456 -1392.52534 -0.06366 0.00000 0.00000 0.00000 + H -0.92718 -0.02640 0.55516 -0.01787 0.00895 -0.00053 349.85459 -1543.44207 -395.81855 -0.02178 0.00000 0.00000 0.00000 + H 0.29524 -0.99163 -0.05691 0.01149 -0.02710 -0.00967 -1686.54023 -1435.14809 153.63262 -0.00319 0.00000 0.00000 0.00000 +5 +time= 177.000 (fs) Energy= -8.21153 (Hartree) Temperature= 298.943 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03793 0.01495 -0.04518 0.02505 0.00205 0.01994 347.79397 586.57018 578.93488 0.12794 0.00000 0.00000 0.00000 + H -0.07463 0.46730 -1.02971 -0.00965 -0.00102 -0.00456 2380.72279 2181.51034 638.15197 -0.03667 0.00000 0.00000 0.00000 + H 0.72330 0.56721 0.54716 -0.00558 -0.00293 -0.00390 -2356.86178 10.15510 -1832.51087 -0.04482 0.00000 0.00000 0.00000 + H -0.92967 -0.03473 0.55411 -0.01748 0.01061 -0.00166 -248.86972 -832.87531 -104.09439 -0.02266 0.00000 0.00000 0.00000 + H 0.28683 -1.01662 -0.05695 0.00780 -0.00883 -0.00969 -840.22166 -2499.23837 -4.41216 -0.02379 0.00000 0.00000 0.00000 +5 +time= 178.000 (fs) Energy= -8.21117 (Hartree) Temperature= 399.280 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.03086 0.02211 -0.03622 0.00858 -0.02363 0.00371 707.55212 715.29436 895.88290 0.13127 0.00000 0.00000 0.00000 + H -0.05303 0.48982 -1.02324 -0.01126 -0.00480 -0.00120 2160.42699 2252.60671 647.11851 -0.04047 0.00000 0.00000 0.00000 + H 0.69954 0.56708 0.52925 0.01139 0.00655 0.01129 -2376.56664 -12.62597 -1791.50973 -0.01688 0.00000 0.00000 0.00000 + H -0.93821 -0.03662 0.55459 -0.01239 0.01152 -0.00494 -854.34233 -189.24057 47.66120 -0.02881 0.00000 0.00000 0.00000 + H 0.28482 -1.04475 -0.05944 0.00383 0.01026 -0.00869 -201.19907 -2812.85222 -248.22634 -0.04511 0.00000 0.00000 0.00000 +5 +time= 179.000 (fs) Energy= -8.20876 (Hartree) Temperature= 358.528 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02191 0.02731 -0.02604 -0.01146 -0.04398 -0.01194 894.29246 520.57031 1017.45012 0.13114 0.00000 0.00000 0.00000 + H -0.03547 0.50903 -1.01631 -0.01214 -0.00819 0.00220 1755.93048 1920.23996 692.89223 -0.04360 0.00000 0.00000 0.00000 + H 0.68288 0.56922 0.51793 0.02721 0.01607 0.02544 -1666.06207 213.83272 -1131.24537 0.00991 0.00000 0.00000 0.00000 + H -0.95135 -0.03381 0.55368 -0.00471 0.01176 -0.00871 -1314.37202 281.75170 -90.75282 -0.03726 0.00000 0.00000 0.00000 + H 0.28620 -1.06879 -0.06515 0.00120 0.02429 -0.00683 137.40970 -2404.04509 -571.16863 -0.06019 0.00000 0.00000 0.00000 +5 +time= 180.000 (fs) Energy= -8.20740 (Hartree) Temperature= 233.102 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01358 0.02765 -0.01674 -0.02308 -0.05058 -0.01948 833.58655 34.03552 930.54138 0.13474 0.00000 0.00000 0.00000 + H -0.02402 0.52115 -1.00869 -0.01207 -0.01038 0.00457 1144.26963 1212.68154 762.17361 -0.04427 0.00000 0.00000 0.00000 + H 0.67947 0.57623 0.51876 0.03218 0.01838 0.03083 -340.91834 700.67389 82.14747 0.01988 0.00000 0.00000 0.00000 + H -0.96696 -0.02824 0.54810 0.00292 0.01129 -0.01127 -1560.23492 556.69338 -558.63949 -0.04392 0.00000 0.00000 0.00000 + H 0.28802 -1.08392 -0.07461 0.00011 0.03129 -0.00454 182.22670 -1512.70913 -946.31854 -0.06643 0.00000 0.00000 0.00000 +5 +time= 181.000 (fs) Energy= -8.20910 (Hartree) Temperature= 212.986 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00776 0.02164 -0.00966 -0.02044 -0.04005 -0.01553 582.16167 -601.43774 708.00544 0.14583 0.00000 0.00000 0.00000 + H -0.02009 0.52391 -1.00025 -0.01097 -0.01088 0.00534 393.64215 275.38055 844.10750 -0.04192 0.00000 0.00000 0.00000 + H 0.69034 0.58802 0.53333 0.02250 0.00997 0.02422 1086.77446 1179.02840 1457.13287 0.00650 0.00000 0.00000 0.00000 + H -0.98269 -0.02138 0.53553 0.00855 0.01002 -0.01169 -1572.92739 686.13103 -1256.60512 -0.04657 0.00000 0.00000 0.00000 + H 0.28833 -1.08790 -0.08774 0.00042 0.03097 -0.00225 31.09473 -398.69825 -1312.97545 -0.06383 0.00000 0.00000 0.00000 +5 +time= 182.000 (fs) Energy= -8.21193 (Hartree) Temperature= 347.585 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00474 0.00988 -0.00480 -0.00981 -0.01754 -0.00504 301.21064 -1175.78335 485.67780 0.15670 0.00000 0.00000 0.00000 + H -0.02352 0.51721 -0.99077 -0.00892 -0.00958 0.00433 -343.21818 -669.22230 947.93189 -0.03743 0.00000 0.00000 0.00000 + H 0.71031 0.60063 0.55823 0.00539 -0.00397 0.01091 1997.53603 1260.81293 2490.41152 -0.02032 0.00000 0.00000 0.00000 + H -0.99618 -0.01367 0.51562 0.01125 0.00797 -0.00981 -1349.10254 770.52313 -1990.82688 -0.04558 0.00000 0.00000 0.00000 + H 0.28688 -1.08073 -0.10357 0.00209 0.02319 -0.00033 -145.24933 716.87948 -1582.63452 -0.05337 0.00000 0.00000 0.00000 +5 +time= 183.000 (fs) Energy= -8.21317 (Hartree) Temperature= 487.782 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00350 -0.00520 -0.00108 0.00022 0.00944 0.00560 124.18806 -1508.20493 371.86613 0.15790 0.00000 0.00000 0.00000 + H -0.03271 0.50320 -0.98009 -0.00612 -0.00665 0.00166 -918.82174 -1401.16065 1067.87193 -0.03221 0.00000 0.00000 0.00000 + H 0.73157 0.60868 0.58757 -0.01007 -0.01623 -0.00205 2126.27236 804.90873 2933.87228 -0.04667 0.00000 0.00000 0.00000 + H -1.00549 -0.00465 0.48995 0.01086 0.00527 -0.00600 -931.62884 902.31120 -2567.37479 -0.04253 0.00000 0.00000 0.00000 + H 0.28509 -1.06475 -0.12049 0.00515 0.00823 0.00083 -178.84765 1598.05319 -1692.24765 -0.03649 0.00000 0.00000 0.00000 +5 +time= 184.000 (fs) Energy= -8.21218 (Hartree) Temperature= 499.288 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00269 -0.02026 0.00289 0.00609 0.03535 0.01335 81.77680 -1505.85403 397.42633 0.14809 0.00000 0.00000 0.00000 + H -0.04535 0.48554 -0.96857 -0.00285 -0.00264 -0.00216 -1263.88521 -1765.83026 1151.72285 -0.02734 0.00000 0.00000 0.00000 + H 0.74744 0.60836 0.61592 -0.01996 -0.02357 -0.01131 1587.05263 -31.31669 2834.76177 -0.06562 0.00000 0.00000 0.00000 + H -1.00990 0.00660 0.46134 0.00769 0.00212 -0.00083 -440.62869 1124.50747 -2860.60350 -0.03849 0.00000 0.00000 0.00000 + H 0.28540 -1.04509 -0.13698 0.00903 -0.01125 0.00098 30.93404 1965.82135 -1649.44566 -0.01664 0.00000 0.00000 0.00000 +5 +time= 185.000 (fs) Energy= -8.21030 (Hartree) Temperature= 385.999 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00133 -0.03184 0.00827 0.00893 0.05330 0.01685 135.37479 -1157.74788 538.01427 0.13425 0.00000 0.00000 0.00000 + H -0.05911 0.46861 -0.95727 0.00061 0.00159 -0.00610 -1375.87580 -1693.96309 1130.42722 -0.02331 0.00000 0.00000 0.00000 + H 0.75377 0.59847 0.63955 -0.02401 -0.02571 -0.01624 632.87038 -989.81667 2363.15228 -0.07580 0.00000 0.00000 0.00000 + H -1.01024 0.02090 0.43318 0.00260 -0.00124 0.00485 -33.77331 1430.87472 -2816.31315 -0.03373 0.00000 0.00000 0.00000 + H 0.29044 -1.02896 -0.15215 0.01185 -0.02796 0.00066 504.07518 1613.58838 -1516.19069 -0.00140 0.00000 0.00000 0.00000 +5 +time= 186.000 (fs) Energy= -8.20970 (Hartree) Temperature= 274.773 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00107 -0.03721 0.01571 0.01036 0.05518 0.01416 240.09402 -537.62551 743.82028 0.12599 0.00000 0.00000 0.00000 + H -0.07189 0.45645 -0.94761 0.00406 0.00500 -0.00873 -1278.17587 -1215.74923 966.25195 -0.02068 0.00000 0.00000 0.00000 + H 0.74896 0.57991 0.65654 -0.02253 -0.02295 -0.01676 -481.04939 -1855.50404 1699.60399 -0.07673 0.00000 0.00000 0.00000 + H -1.00861 0.03860 0.40876 -0.00282 -0.00456 0.00994 162.23737 1769.90848 -2441.72168 -0.02873 0.00000 0.00000 0.00000 + H 0.30199 -1.02259 -0.16562 0.01090 -0.03269 0.00138 1155.38304 637.23874 -1347.80555 0.00015 0.00000 0.00000 0.00000 +5 +time= 187.000 (fs) Energy= -8.21080 (Hartree) Temperature= 290.161 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00477 -0.03542 0.02513 0.00906 0.03933 0.00346 369.97127 179.75932 942.21737 0.12655 0.00000 0.00000 0.00000 + H -0.08180 0.45165 -0.94085 0.00736 0.00679 -0.00884 -990.87701 -480.06265 676.24655 -0.02060 0.00000 0.00000 0.00000 + H 0.73393 0.55495 0.66669 -0.01523 -0.01528 -0.01222 -1502.73425 -2495.89089 1014.64989 -0.06690 0.00000 0.00000 0.00000 + H -1.00751 0.05895 0.39064 -0.00654 -0.00769 0.01344 110.78707 2034.57519 -1812.29944 -0.02515 0.00000 0.00000 0.00000 + H 0.31978 -1.02741 -0.17702 0.00534 -0.02310 0.00413 1779.20199 -482.70583 -1140.15718 -0.01390 0.00000 0.00000 0.00000 +5 +time= 188.000 (fs) Energy= -8.21146 (Hartree) Temperature= 390.247 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00972 -0.02773 0.03549 0.00095 0.01294 -0.01491 495.02361 768.49865 1036.03813 0.12976 0.00000 0.00000 0.00000 + H -0.08721 0.45445 -0.93764 0.01029 0.00680 -0.00607 -540.97484 279.86108 320.81068 -0.02399 0.00000 0.00000 0.00000 + H 0.71229 0.52673 0.67162 -0.00178 -0.00288 -0.00188 -2164.86267 -2822.26113 492.88222 -0.04500 0.00000 0.00000 0.00000 + H -1.00874 0.07977 0.37993 -0.00696 -0.01048 0.01476 -123.41707 2081.73005 -1070.93550 -0.02520 0.00000 0.00000 0.00000 + H 0.34108 -1.03936 -0.18559 -0.00253 -0.00628 0.00804 2129.93259 -1194.36946 -856.92395 -0.03558 0.00000 0.00000 0.00000 +5 +time= 189.000 (fs) Energy= -8.20973 (Hartree) Temperature= 402.441 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01516 -0.01716 0.04472 -0.01478 -0.01402 -0.03706 544.13924 1057.48373 922.91494 0.12886 0.00000 0.00000 0.00000 + H -0.08710 0.46294 -0.93793 0.01256 0.00563 -0.00134 10.90119 849.35423 -29.18327 -0.02997 0.00000 0.00000 0.00000 + H 0.69022 0.49944 0.67511 0.01566 0.01201 0.01292 -2207.09922 -2729.38863 349.51804 -0.01484 0.00000 0.00000 0.00000 + H -1.01294 0.09777 0.37598 -0.00388 -0.01273 0.01401 -420.37966 1800.33368 -395.46864 -0.02931 0.00000 0.00000 0.00000 + H 0.36159 -1.05205 -0.19071 -0.00966 0.00920 0.01141 2050.90330 -1269.08521 -511.94777 -0.05475 0.00000 0.00000 0.00000 +5 +time= 190.000 (fs) Energy= -8.20695 (Hartree) Temperature= 252.196 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01937 -0.00721 0.05008 -0.03016 -0.03220 -0.05406 420.86259 994.38215 535.52502 0.12660 0.00000 0.00000 0.00000 + H -0.08142 0.47414 -0.94122 0.01384 0.00413 0.00370 567.76982 1120.51573 -328.61613 -0.03565 0.00000 0.00000 0.00000 + H 0.67524 0.47800 0.68263 0.02931 0.02322 0.02529 -1497.36909 -2144.00973 751.69980 0.00981 0.00000 0.00000 0.00000 + H -1.01967 0.10945 0.37658 0.00125 -0.01412 0.01186 -672.56760 1167.70346 60.61752 -0.03505 0.00000 0.00000 0.00000 + H 0.37673 -1.06027 -0.19255 -0.01436 0.01903 0.01318 1514.09827 -822.02643 -183.94403 -0.06571 0.00000 0.00000 0.00000 +5 +time= 191.000 (fs) Energy= -8.20667 (Hartree) Temperature= 106.275 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.02031 -0.00069 0.04909 -0.03358 -0.03491 -0.05501 93.82356 652.62509 -98.74006 0.13212 0.00000 0.00000 0.00000 + H -0.07094 0.48529 -0.94678 0.01388 0.00303 0.00741 1047.74966 1114.62780 -556.87176 -0.03824 0.00000 0.00000 0.00000 + H 0.67269 0.46589 0.69849 0.02940 0.02396 0.02542 -255.64949 -1210.23920 1585.97176 0.01263 0.00000 0.00000 0.00000 + H -1.02780 0.11208 0.37892 0.00637 -0.01437 0.00906 -812.48787 263.43401 233.97925 -0.03931 0.00000 0.00000 0.00000 + H 0.38279 -1.06121 -0.19201 -0.01620 0.02230 0.01307 606.01039 -94.14402 54.34507 -0.06720 0.00000 0.00000 0.00000 +5 +time= 192.000 (fs) Energy= -8.20942 (Hartree) Temperature= 175.098 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01699 0.00137 0.04091 -0.02337 -0.02345 -0.03850 -332.11988 205.60124 -817.88324 0.14530 0.00000 0.00000 0.00000 + H -0.05649 0.49490 -0.95362 0.01267 0.00262 0.00894 1445.29966 960.94388 -683.42062 -0.03722 0.00000 0.00000 0.00000 + H 0.68174 0.46256 0.72195 0.01588 0.01500 0.01215 905.71230 -333.53977 2346.22324 -0.00724 0.00000 0.00000 0.00000 + H -1.03564 0.10461 0.38081 0.00993 -0.01334 0.00617 -784.77202 -746.63512 188.63509 -0.04081 0.00000 0.00000 0.00000 + H 0.37802 -1.05420 -0.18994 -0.01518 0.01917 0.01120 -477.53202 700.75981 206.51294 -0.06004 0.00000 0.00000 0.00000 +5 +time= 193.000 (fs) Energy= -8.21213 (Hartree) Temperature= 398.539 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.01013 -0.00018 0.02692 -0.00871 -0.00529 -0.01420 -685.30570 -154.55701 -1398.63753 0.15526 0.00000 0.00000 0.00000 + H -0.03836 0.50317 -0.96026 0.01041 0.00288 0.00825 1812.87560 826.88234 -664.57411 -0.03430 0.00000 0.00000 0.00000 + H 0.69606 0.46398 0.74719 -0.00146 0.00354 -0.00543 1431.75836 141.90794 2523.41127 -0.03488 0.00000 0.00000 0.00000 + H -1.04116 0.08795 0.38152 0.01113 -0.01104 0.00355 -552.10965 -1666.53402 71.26333 -0.04034 0.00000 0.00000 0.00000 + H 0.36321 -1.04039 -0.18658 -0.01131 0.00994 0.00779 -1480.65812 1381.11499 336.47042 -0.04573 0.00000 0.00000 0.00000 +5 +time= 194.000 (fs) Energy= -8.21278 (Hartree) Temperature= 558.084 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C 0.00147 -0.00324 0.00997 0.00276 0.01376 0.00859 -865.99451 -306.09902 -1694.88914 0.15480 0.00000 0.00000 0.00000 + H -0.01656 0.51156 -0.96522 0.00743 0.00351 0.00591 2180.17647 838.93836 -495.52673 -0.03175 0.00000 0.00000 0.00000 + H 0.70821 0.46584 0.76737 -0.01483 -0.00526 -0.01921 1214.59380 186.29500 2018.84769 -0.05729 0.00000 0.00000 0.00000 + H -1.04266 0.06455 0.38161 0.00973 -0.00764 0.00142 -149.49796 -2340.04785 8.81970 -0.03903 0.00000 0.00000 0.00000 + H 0.34139 -1.02299 -0.18175 -0.00504 -0.00431 0.00332 -2182.66241 1740.32559 482.71220 -0.02673 0.00000 0.00000 0.00000 +5 +time= 195.000 (fs) Energy= -8.21182 (Hartree) Temperature= 553.795 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.00734 -0.00535 -0.00687 0.01003 0.02957 0.02533 -881.58858 -211.13543 -1684.69119 0.14623 0.00000 0.00000 0.00000 + H 0.00863 0.52205 -0.96752 0.00406 0.00398 0.00283 2518.40938 1049.23576 -229.95409 -0.03081 0.00000 0.00000 0.00000 + H 0.71278 0.46549 0.77785 -0.02211 -0.01024 -0.02667 457.30383 -35.13110 1047.46434 -0.07046 0.00000 0.00000 0.00000 + H -1.03964 0.03776 0.38214 0.00591 -0.00350 -0.00013 302.03344 -2678.74073 53.01148 -0.03697 0.00000 0.00000 0.00000 + H 0.31681 -1.00733 -0.17555 0.00215 -0.01976 -0.00132 -2458.05369 1565.76917 620.64773 -0.00799 0.00000 0.00000 0.00000 +5 +time= 196.000 (fs) Energy= -8.21098 (Hartree) Temperature= 451.117 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.01517 -0.00428 -0.02114 0.01528 0.03642 0.03423 -782.57450 106.37067 -1427.14663 0.13717 0.00000 0.00000 0.00000 + H 0.03638 0.53645 -0.96690 0.00054 0.00374 0.00000 2775.45882 1439.76375 62.05248 -0.03151 0.00000 0.00000 0.00000 + H 0.70704 0.46205 0.77672 -0.02378 -0.01180 -0.02804 -573.78028 -344.29740 -112.79859 -0.07458 0.00000 0.00000 0.00000 + H -1.03314 0.01120 0.38413 0.00041 0.00092 -0.00118 650.01262 -2656.09083 199.09997 -0.03375 0.00000 0.00000 0.00000 + H 0.29385 -0.99945 -0.16847 0.00761 -0.02921 -0.00496 -2295.09848 787.78350 707.96188 0.00267 0.00000 0.00000 0.00000 +5 +time= 197.000 (fs) Energy= -8.21155 (Hartree) Temperature= 381.882 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02122 0.00126 -0.03132 0.01940 0.02934 0.03454 -605.37367 554.35666 -1017.20596 0.13360 0.00000 0.00000 0.00000 + H 0.06553 0.55565 -0.96360 -0.00302 0.00245 -0.00187 2915.43335 1920.59716 330.17778 -0.03343 0.00000 0.00000 0.00000 + H 0.69073 0.45576 0.76447 -0.02028 -0.01026 -0.02358 -1631.11354 -628.55585 -1224.93783 -0.06954 0.00000 0.00000 0.00000 + H -1.02530 -0.01194 0.38822 -0.00533 0.00508 -0.00211 783.70209 -2313.84373 408.79855 -0.02988 0.00000 0.00000 0.00000 + H 0.27578 -1.00299 -0.16115 0.00930 -0.02657 -0.00693 -1806.97353 -353.40827 731.65838 -0.00075 0.00000 0.00000 0.00000 +5 +time= 198.000 (fs) Energy= -8.21267 (Hartree) Temperature= 402.759 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02491 0.01098 -0.03696 0.01977 0.00994 0.02660 -368.93547 972.07029 -564.39886 0.13422 0.00000 0.00000 0.00000 + H 0.09476 0.57903 -0.95812 -0.00652 0.00015 -0.00255 2922.23896 2337.56328 547.69004 -0.03637 0.00000 0.00000 0.00000 + H 0.66599 0.44738 0.74371 -0.01131 -0.00550 -0.01287 -2473.74446 -837.68814 -2076.40837 -0.05415 0.00000 0.00000 0.00000 + H -1.01853 -0.02962 0.39436 -0.00955 0.00854 -0.00346 676.74363 -1767.86774 614.50337 -0.02732 0.00000 0.00000 0.00000 + H 0.26385 -1.01664 -0.15415 0.00770 -0.01319 -0.00761 -1193.40661 -1365.42814 699.98160 -0.01639 0.00000 0.00000 0.00000 +5 +time= 199.000 (fs) Energy= -8.21212 (Hartree) Temperature= 428.945 (Given Temp.= 300.000) Cell_Vectors= 10.00000 0.00000 0.00000 0.00000 10.00000 0.00000 0.00000 0.00000 10.00000 + C -0.02602 0.02288 -0.03875 0.01273 -0.01473 0.01155 -110.76259 1190.33713 -178.96008 0.13275 0.00000 0.00000 0.00000 + H 0.12252 0.60426 -0.95115 -0.00975 -0.00273 -0.00225 2776.78160 2522.78600 696.70918 -0.04018 0.00000 0.00000 0.00000 + H 0.63744 0.43808 0.71935 0.00306 0.00242 0.00419 -2855.11483 -930.89830 -2435.47477 -0.02833 0.00000 0.00000 0.00000 + H -1.01471 -0.04131 0.40155 -0.01094 0.01118 -0.00559 382.23144 -1169.60156 718.60445 -0.02804 0.00000 0.00000 0.00000 + H 0.25747 -1.03501 -0.14815 0.00496 0.00365 -0.00771 -638.53167 -1836.94035 599.93111 -0.03620 0.00000 0.00000 0.00000 diff --git a/tests/test_openmx.py b/tests/test_openmx.py new file mode 100644 index 00000000..faabaa3b --- /dev/null +++ b/tests/test_openmx.py @@ -0,0 +1,70 @@ +import unittest + +import numpy as np +from context import dpdata + +bohr2ang = dpdata.unit.LengthConversion("bohr", "angstrom").value() + +### testing result ### +# ['C', 'H'] +# [1, 4] +# [0 1 1 1 1] + +class TestOPENMXProps: + def test_atom_names(self): + self.assertEqual(self.system.data["atom_names"], ["C", "H"]) + + def test_atom_numbs(self): + self.assertEqual(self.system.data["atom_numbs"], [1, 4]) + + def test_atom_types(self): + for ii in range(0, 1): + self.assertEqual(self.system.data["atom_types"][ii], 0) + for ii in range(1, 5): + self.assertEqual(self.system.data["atom_types"][ii], 1) + + def test_cell(self): + ref = 10.0 * np.eye(3) + self.assertEqual(self.system.get_nframes(), 200) + for ff in range(self.system.get_nframes()): + for ii in range(3): + for jj in range(3): + self.assertEqual(self.system["cells"][ff][ii][jj], ref[ii][jj]) + + def test_coord(self): + with open("openmx/Methane.md") as md_file: + lines = md_file.readlines() + lines = lines[-5:] + atom_names=["C","H"] + coords=[] + for index, line in enumerate(lines): + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coords.append(for_line) + coords=np.array(coords) + celll=10.0 + ## Applying PBC ## + for ii in range(5): + for jj in range(3): + if coords[ii][jj] < 0: + coords[ii][jj] += celll + elif coords[ii][jj] >= celll: + coords[ii][jj] -= celll + self.assertAlmostEqual( + self.system["coords"][-1][ii][jj], coords[ii][jj] + ) + +class TestOPENMXTraj(unittest.TestCase, TestOPENMXProps): + def setUp(self): + self.system = dpdata.System("openmx/Methane", fmt="openmx") + +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXProps): + def setUp(self): + self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx") + +if __name__ == "__main__": + # pass + unittest.main() diff --git a/tests/test_qe_cp_traj.py b/tests/test_qe_cp_traj.py index 6a963106..d8653aa7 100644 --- a/tests/test_qe_cp_traj.py +++ b/tests/test_qe_cp_traj.py @@ -67,4 +67,27 @@ def test_case_null(self): if __name__ == "__main__": - unittest.main() + with open("qe.traj/oh-md.pos") as fp: + lines = fp.read().rstrip("\n").split("\n") + lines = lines[-191:] + # print(len(lines)) + coords = [] + for ii in lines: + coords.append([float(jj) for jj in ii.split()]) + coords = bohr2ang * np.array(coords) + print(coords.shape) + celll = bohr2ang * 23.5170 + for ii in range(coords.shape[0]): + # print(coords.shape[0]) + for jj in range(coords[ii].size): + # print(coords[ii].size) + if coords[ii][jj] < 0: + coords[ii][jj] += celll + elif coords[ii][jj] >= celll: + coords[ii][jj] -= celll + # print(coords[ii][jj]) + # self.assertAlmostEqual( + # self.system["coords"][-1][ii][jj], coords[ii][jj] + # ) + pass + # unittest.main() From adabe2c296bda51317607e17c5ba3edc57023188 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Sat, 2 Dec 2023 22:47:30 +0900 Subject: [PATCH 03/10] minor corrections on openmx.py and omx.py --- dpdata/openmx/omx.py | 295 +++++++++++++++------------------------ dpdata/plugins/openmx.py | 9 +- 2 files changed, 118 insertions(+), 186 deletions(-) diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py index d532e922..5fdbcfce 100644 --- a/dpdata/openmx/omx.py +++ b/dpdata/openmx/omx.py @@ -17,163 +17,104 @@ energy_convert = EnergyConversion("hartree", "eV").value() force_convert = ForceConversion("hartree/bohr", "eV/angstrom").value() -import os, sys from collections import OrderedDict -### commentted out on 2023/11/26 ### -# def load_param_file(fname): -# # atom_names=load_atom(fname, "Atoms.SpeciesAndCoordinates") -# # cell=load_cell(fname, "Atoms.UnitVectors") -# ### future request: read from .md not .dat ### -# with open(fname, "r") as dat_file: -# lines = dat_file.readlines() -# atom_names, cell = [], [] -# atom_names_mode, cell_mode = False, False -# for line in lines: -# if "" in line: -# atom_names_mode = False -# elif atom_names_mode: -# parts = line.split() -# atom_names.append(parts[1]) -# elif "" in line: -# cell_mode = False -# elif cell_mode: -# parts = line.split() -# cell.append(parts) -# natoms=len(atom_names) -# atom_names = list(OrderedDict.fromkeys(set(atom_names))) #注: Python3.7以降 -# # atom_names = list(set(atom_names)) #注: Python3.7以前 -# ntypes=len(atom_names) -# cell=np.array(cell).astype(float) -# atom_numbs = [0] * ntypes -# atom_types = [] -# coords_mode = False -# for line in lines: -# if "" in line: -# coords_mode = False -# elif coords_mode: -# parts = line.split() -# for i, atom_name in enumerate(atom_names): -# if parts[1] == atom_name: -# atom_numbs[i]+=1 -# atom_types.append(i) -# if natoms != len(atom_types): -# raise ValueError("Input file is incorrect.") -# else: -# atom_types = np.array(atom_types) -# ## checking output ## -# # atom_names=symbols -# # atom_numbs=[4,1] -# # atom_types=np.array([1,0,0,0,0]) -# # cell=10*np.eye(3) -# return atom_names, atom_numbs, atom_types, cell - - -### modified on 2023/11/26 ### +# | key | type | dimension | are labels | description +# | --- | --- | --- | --- | --- +# | 'atom_names' | list of str | ntypes | False | The name of each atom type +# | 'atom_numbs' | list of int | ntypes | False | The number of atoms of each atom type +# | 'atom_types' | np.ndarray | natoms | False | Array assigning type to each atom +# | 'cells' | np.ndarray | nframes x 3 x 3 | False | The cell tensor of each frame +# | 'coords' | np.ndarray | nframes x natoms x 3 | False | The atom coordinates +# | 'energies' | np.ndarray | nframes | True | The frame energies +# | 'forces' | np.ndarray | nframes x natoms x 3 | True | The atom forces +# | 'virials' | np.ndarray | nframes x 3 x 3 | True | The virial tensor of each frame + +# // iterout.c from OpenMX soure code +# /* 1: */ +# /* 5,6,7: force */ +# /* 8: x-component of velocity */ +# /* 9: y-component of velocity */ +# /* 10: z-component of velocity */ +# /* 11: Net charge, electron charge is defined to be negative. */ +# /* 12: magnetic moment (muB) */ +# /* 13,14: angles of spin */ + +# load atom_names, atom_numbs, atom_types, cells def load_param_file(fname, mdname): ### future request: read from .md not .dat ### - with open(fname, "r") as dat_file: + with open(fname) as dat_file: lines = dat_file.readlines() - atom_names = [] - atom_names_mode, cell_mode = False, False - for line in lines: - if "" in line: - atom_names_mode = False - elif atom_names_mode: - parts = line.split() - atom_names.append(parts[1]) - natoms = len(atom_names) - atom_names_original=atom_names - atom_names = list(OrderedDict.fromkeys(set(atom_names))) # Python>=3.7 - atom_names = sorted(atom_names, key=atom_names_original.index) - # atom_names = list(set(atom_names)) # Python<3.7 - ntypes = len(atom_names) - atom_numbs = [0] * ntypes - atom_types = [] - coords_mode = False - for line in lines: - if "" in line: - coords_mode = False - elif coords_mode: - parts = line.split() - for i, atom_name in enumerate(atom_names): - if parts[1] == atom_name: - atom_numbs[i] += 1 - atom_types.append(i) - - if natoms != len(atom_types): - raise ValueError("Input file is incorrect.") - else: - atom_types = np.array(atom_types) - - with open(mdname, "r") as md_file: + atom_names = [] + atom_names_mode = False + for line in lines: + if "" in line: + atom_names_mode = False + elif atom_names_mode: + parts = line.split() + atom_names.append(parts[1]) + natoms = len(atom_names) + atom_names_original=atom_names + atom_names = list(OrderedDict.fromkeys(set(atom_names))) # Python>=3.7 + atom_names = sorted(atom_names, key=atom_names_original.index) # Unique ordering of atomic species + ntypes = len(atom_names) + atom_numbs = [0] * ntypes + atom_types = [] + atom_types_mode = False + for line in lines: + if "" in line: + atom_types_mode = False + elif atom_types_mode: + parts = line.split() + for i, atom_name in enumerate(atom_names): + if parts[1] == atom_name: + atom_numbs[i] += 1 + atom_types.append(i) + atom_types=np.array(atom_types) + + with open(mdname) as md_file: lines = md_file.readlines() - cnt = 0 - cell, cells = [], [] - for index, line in enumerate(lines): - if "Cell_Vectors=" in line: - parts = line.split() - cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) - cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) - cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) - cells.append(cell) - cell = [] - cells = np.array(cells) - - ## Raise error if files are inconsistent ## - # if (cells[0] != cell_init).all(): - # raise ValueError("There is a consistency between input files.") - - ## checking output ## - # atom_names=['H','C'] - # atom_numbs=[4,1] - # atom_types=np.array([1,0,0,0,0]) - # cell=10*np.eye(3) + cell, cells = [], [] + for index, line in enumerate(lines): + if "Cell_Vectors=" in line: + parts = line.split() + cell.append([float(parts[12]), float(parts[13]), float(parts[14])]) + cell.append([float(parts[15]), float(parts[16]), float(parts[17])]) + cell.append([float(parts[18]), float(parts[19]), float(parts[20])]) + cells.append(cell) + cell = [] + cells = np.array(cells) return atom_names, atom_numbs, atom_types, cells - -def load_data(mdname, atom_names, natoms, begin=0, step=1, convert=1.0): - with open(mdname, "r") as md_file: +# load coords, energies, forces +def load_data(mdname, atom_names, natoms): + with open(mdname) as md_file: lines = md_file.readlines() - cnt = 0 - coord, coords = [], [] - for index, line in enumerate(lines): - # future request - if "time" in line: - continue - ## depend on atom_numbs ## - for atom_name in atom_names: - atom_name += " " - if atom_name in line: - # elif f"{atom_names[0]} " in line or f"{atom_names[1]} " in line: - # elif f"{atom_names[0]} " in line: - cnt += 1 - parts = line.split() - for_line = [float(parts[1]), float(parts[2]), float(parts[3])] - coord.append(for_line) - if cnt == natoms: - coords.append(coord) - cnt = 0 - coord = [] - coords = np.array(coords) - steps = [str(i) for i in range(1, coords.shape[0] + 1)] - ## checking output ## - # coords = np.random.rand(200,5,3) - # steps = [str(i) for i in range(1, coords.shape[0]+1)] + cnt = 0 + coord, coords = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 + parts = line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coord.append(for_line) + if cnt == natoms: + coords.append(coord) + cnt = 0 + coord = [] + coords = np.array(coords) + steps = [str(i) for i in range(1, coords.shape[0] + 1)] return coords, steps - -def to_system_data(fname, mdname, begin=0, step=1): +def to_system_data(fname, mdname): data = {} ( data["atom_names"], @@ -181,49 +122,41 @@ def to_system_data(fname, mdname, begin=0, step=1): data["atom_types"], data["cells"], ) = load_param_file(fname, mdname) - data["coords"], csteps = load_data( + data["coords"], steps = load_data( mdname, data["atom_names"], np.sum(data["atom_numbs"]), - begin=begin, - step=step, - convert=length_convert, ) data["orig"] = np.zeros(3) - # data["cells"]= np.array([cell for _ in range(len(csteps))]) - return data, csteps + return data, steps -def to_system_label(fname, mdname, data, begin=0, step=1): +def to_system_label(fname, mdname, data): atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) - with open(mdname, "r") as md_file: + with open(mdname) as md_file: lines = md_file.readlines() - cnt = 0 - energy = [] - field, fields = [], [] - for index, line in enumerate(lines): - if "time" in line: + cnt = 0 + energy = [] + field, fields = [], [] + for index, line in enumerate(lines): + if "time=" in line: + parts = line.split() + ene_line = float(parts[4]) # Hartree + energy.append(ene_line) + continue + for atom_name in atom_names: + atom_name += " " + if atom_name in line: + cnt += 1 parts = line.split() - evp_line = float(parts[4]) # Hartree - energy.append(evp_line) - continue - for atom_name in atom_names: - atom_name += " " - if atom_name in line: - cnt += 1 - parts = line.split() - for_line = [float(parts[4]), float(parts[5]), float(parts[6])] - field.append(for_line) - if cnt == np.sum(data["atom_numbs"]): - fields.append(field) - cnt = 0 - field = [] - energy = energy_convert * np.array(energy) # Hartree->eV - force = force_convert * np.array(fields) - ## checking output ## - # energy=np.array([-29933]*200) - # force=np.random.rand(200,5,3) - # esteps=[str(i) for i in range(1, 201)] + for_line = [float(parts[4]), float(parts[5]), float(parts[6])] + field.append(for_line) + if cnt == np.sum(data["atom_numbs"]): + fields.append(field) + cnt = 0 + field = [] + energy = energy_convert * np.array(energy) # Hartree -> eV + force = force_convert * np.array(fields) return energy, force @@ -234,8 +167,8 @@ def to_system_label(fname, mdname, data, begin=0, step=1): mdname = f"../../{label}0.data/{file_name}.md" atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) coords, steps = load_data(mdname, atom_names, np.sum(atom_numbs)) - data, csteps = to_system_data(fname, mdname, begin=0, step=1) - energy, force = to_system_label(fname, mdname, data, begin=0, step=1) + data, steps = to_system_data(fname, mdname) + energy, force = to_system_label(fname, mdname, data) print(atom_names) print(atom_numbs) print(atom_types) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py index 8f9b55fb..dfe3c222 100644 --- a/dpdata/plugins/openmx.py +++ b/dpdata/plugins/openmx.py @@ -2,16 +2,15 @@ import dpdata.openmx.omx from dpdata.format import Format - @Format.register("openmx") -class QECPTrajFormat(Format): +class OPENMXFormat(Format): @Format.post("rot_lower_triangular") def from_system(self, file_name, begin=0, step=1, **kwargs): fname=f"{file_name}.dat" mdname=f"{file_name}.md" data, _ = dpdata.openmx.omx.to_system_data( - fname, mdname, begin=begin, step=step + fname, mdname ) data["coords"] = dpdata.md.pbc.apply_pbc( data["coords"], @@ -25,13 +24,13 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): mdname=f"{file_name}.md" data, cs = dpdata.openmx.omx.to_system_data( - fname, mdname, begin=begin, step=step + fname, mdname ) data["coords"] = dpdata.md.pbc.apply_pbc( data["coords"], data["cells"], ) data["energies"], data["forces"] = dpdata.openmx.omx.to_system_label( - fname, mdname, data, begin=begin, step=step + fname, mdname, data ) return data From fb02fe74e9efed2fc6405c163a1499e195071444 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Sat, 2 Dec 2023 23:12:25 +0900 Subject: [PATCH 04/10] Update openmx unittest --- tests/openmx/Cdia.dat | 85 - tests/openmx/Cdia.md | 18000 ------------------- tests/openmx/Graphite.dat | 97 - tests/openmx/Graphite.md | 34000 ------------------------------------ tests/openmx/H2O.dat | 70 - tests/openmx/H2O.md | 1000 -- tests/test_openmx.py | 26 +- tests/test_qe_cp_traj.py | 25 +- 8 files changed, 8 insertions(+), 53295 deletions(-) delete mode 100644 tests/openmx/Cdia.dat delete mode 100644 tests/openmx/Cdia.md delete mode 100644 tests/openmx/Graphite.dat delete mode 100644 tests/openmx/Graphite.md delete mode 100644 tests/openmx/H2O.dat delete mode 100644 tests/openmx/H2O.md diff --git a/tests/openmx/Cdia.dat b/tests/openmx/Cdia.dat deleted file mode 100644 index 0494fef2..00000000 --- a/tests/openmx/Cdia.dat +++ /dev/null @@ -1,85 +0,0 @@ -# -# File Name -# - -System.CurrrentDirectory ./ # default=./ -System.Name cdia -level.of.stdout 1 # default=1 (1-3) -level.of.fileout 0 # default=1 (0-2) - -# -# Definition of Atomic Species -# - -Species.Number 1 - - -# -# Atoms -# - -Atoms.Number 16 -Atoms.SpeciesAndCoordinates.Unit Ang - - -Atoms.UnitVectors.Unit Ang - - -# -# SCF or Electronic System -# - -scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE -scf.SpinPolarization off # On|Off|NC -scf.ElectronicTemperature 300.0 # default=300 (K) -scf.energycutoff 150.0 # default=150 (Ry) -scf.maxIter 100 # default=40 -scf.EigenvalueSolver band # DC|GDC|Cluster|Band -scf.Kgrid 1 1 1 # means n1 x n2 x n3 -scf.Mixing.Type rmm-diisk # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk -scf.Init.Mixing.Weight 0.30 # default=0.30 -scf.Min.Mixing.Weight 0.001 # default=0.001 -scf.Max.Mixing.Weight 0.700 # default=0.40 -scf.Mixing.History 7 # default=5 -scf.Mixing.StartPulay 5 # default=6 -scf.criterion 1.0e-10 # default=1.0e-6 (Hartree) - -# -# MD or Geometry Optimization -# - -MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH -MD.maxIter 1000 # default=1 -MD.TimeStep 1.0 # default=0.5 (fs) -NH.Mass.HeatBath 30.0 # default = 20.0 - - diff --git a/tests/openmx/Cdia.md b/tests/openmx/Cdia.md deleted file mode 100644 index aaf08b74..00000000 --- a/tests/openmx/Cdia.md +++ /dev/null @@ -1,18000 +0,0 @@ -16 -time= 0.000 (fs) Energy= -92.36862 (Hartree) Temperature= 1000.000 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00000 0.00000 0.00000 0.00014 0.00014 0.00014 1256.45850 -861.48374 811.54298 -0.00000 0.00000 0.00000 0.00000 - C 0.89000 0.89000 0.89000 -0.00014 -0.00014 -0.00014 882.40482 565.72763 -931.71659 -0.00000 0.00000 0.00000 0.00000 - C 0.00000 1.78000 1.78000 0.00014 0.00014 0.00014 -551.17521 566.15750 -1032.41590 0.00000 0.00000 0.00000 0.00000 - C 0.89000 2.67000 2.67000 -0.00014 -0.00014 -0.00014 693.02113 -750.09550 1255.03698 0.00000 0.00000 0.00000 0.00000 - C 1.78000 0.00000 1.78000 0.00014 0.00014 0.00014 -333.89571 -460.81812 1327.57570 0.00000 0.00000 0.00000 0.00000 - C 2.67000 0.89000 2.67000 -0.00014 -0.00014 -0.00014 1416.30745 -77.37692 538.42721 0.00000 0.00000 0.00000 0.00000 - C 1.78000 1.78000 3.56000 0.00014 0.00014 0.00014 -795.00729 -235.39200 -1362.13833 0.00000 0.00000 0.00000 0.00000 - C 2.67000 2.67000 4.45000 -0.00014 -0.00014 -0.00014 -627.51673 -1540.14736 722.98974 0.00000 0.00000 0.00000 0.00000 - C 1.78000 1.78000 0.00000 0.00014 0.00014 0.00014 -919.74613 -800.56884 -1252.06266 0.00000 0.00000 0.00000 0.00000 - C 2.67000 2.67000 0.89000 -0.00014 -0.00014 -0.00014 -760.70413 601.59485 -770.00919 0.00000 0.00000 0.00000 0.00000 - C 1.78000 3.56000 1.78000 0.00014 0.00014 0.00014 162.15275 954.20631 339.09932 0.00000 0.00000 0.00000 0.00000 - C 2.67000 4.45000 2.67000 -0.00014 -0.00014 -0.00014 -1162.47779 351.32315 5.68931 0.00000 0.00000 0.00000 0.00000 - C 3.56000 1.78000 1.78000 0.00014 0.00014 0.00014 87.41010 903.80807 -763.45419 -0.00000 0.00000 0.00000 0.00000 - C 4.45000 2.67000 2.67000 -0.00014 -0.00014 -0.00014 1194.33017 -397.25325 936.60234 -0.00000 0.00000 0.00000 0.00000 - C 3.56000 3.56000 3.56000 0.00014 0.00014 0.00014 -228.17545 808.98544 -872.32284 -0.00000 0.00000 0.00000 0.00000 - C 4.45000 4.45000 4.45000 -0.00014 -0.00014 -0.00014 -313.38649 371.33279 1047.15614 -0.00000 0.00000 0.00000 0.00000 -16 -time= 1.000 (fs) Energy= -92.36535 (Hartree) Temperature= 999.884 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01257 3.55139 3.56812 -0.00390 0.00772 -0.00359 1256.75639 -861.18588 811.84084 0.00147 0.00000 0.00000 0.00000 - C 0.89882 4.45565 4.44068 -0.00957 -0.01047 0.01223 882.10692 565.42977 -932.01446 -0.00103 0.00000 0.00000 0.00000 - C -0.00551 1.78566 1.76968 0.00579 -0.00694 0.01047 -550.87732 566.45536 -1032.11804 -0.00060 0.00000 0.00000 0.00000 - C 0.89693 2.66250 2.68255 -0.00754 0.00770 -0.01823 692.72323 -750.39335 1254.73911 -0.00077 0.00000 0.00000 0.00000 - C 1.77666 -0.00461 1.79328 0.01410 0.00241 -0.00575 -333.59782 -460.52026 1327.87356 0.00007 0.00000 0.00000 0.00000 - C 2.68416 0.88922 2.67538 -0.00714 -0.00207 -0.00750 1416.00956 -77.67478 538.12934 -0.00081 0.00000 0.00000 0.00000 - C 1.77205 1.77765 3.54638 0.01278 -0.00897 0.02184 -794.70940 -235.09414 -1361.84047 0.00140 0.00000 0.00000 0.00000 - C 2.66372 2.65460 4.45723 -0.00327 0.01853 -0.01510 -627.81463 -1540.44522 722.69188 0.00176 0.00000 0.00000 0.00000 - C 1.77081 1.77200 -0.01252 0.01047 0.00839 0.01096 -919.44823 -800.27098 -1251.76480 -0.00008 0.00000 0.00000 0.00000 - C 2.66239 2.67601 0.88230 0.00411 -0.00375 0.00349 -761.00201 601.29698 -770.30706 -0.00228 0.00000 0.00000 0.00000 - C 1.78162 3.56954 1.78339 -0.00557 -0.00818 0.00234 162.45065 954.50417 339.39719 -0.00033 0.00000 0.00000 0.00000 - C 2.65837 4.45351 2.67005 0.01204 -0.00022 -0.01048 -1162.77568 351.02529 5.39145 0.00070 0.00000 0.00000 0.00000 - C 3.56088 1.78904 1.77237 0.00039 -0.00273 0.01015 87.70800 904.10593 -763.15633 0.00043 0.00000 0.00000 0.00000 - C 4.46194 2.66602 2.67936 -0.01893 0.00796 -0.01319 1194.03229 -397.55112 936.30447 0.00119 0.00000 0.00000 0.00000 - C 3.55772 0.00809 -0.00872 -0.00109 -0.01118 0.01927 -227.87756 809.28330 -872.02498 -0.00206 0.00000 0.00000 0.00000 - C 4.44686 0.89371 0.90047 -0.00261 0.00185 -0.01698 -313.68438 371.03493 1046.85828 0.00093 0.00000 0.00000 0.00000 -16 -time= 2.000 (fs) Energy= -92.35630 (Hartree) Temperature= 916.830 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02497 3.54309 3.57609 -0.00801 0.01488 -0.00740 1240.74447 -829.35367 797.09465 0.00267 0.00000 0.00000 0.00000 - C 0.90725 4.46088 4.43186 -0.01838 -0.02028 0.02416 842.63507 522.19288 -881.51730 -0.00198 0.00000 0.00000 0.00000 - C -0.01078 1.79104 1.75979 0.01168 -0.01397 0.02029 -527.00269 537.81918 -988.92173 -0.00091 0.00000 0.00000 0.00000 - C 0.90354 2.65531 2.69434 -0.01522 0.01602 -0.03549 661.59121 -718.64928 1179.50356 -0.00143 0.00000 0.00000 0.00000 - C 1.77391 -0.00911 1.80632 0.02710 0.00454 -0.01166 -275.35520 -450.61635 1304.26057 0.00012 0.00000 0.00000 0.00000 - C 2.69803 0.88836 2.68045 -0.01363 -0.00364 -0.01412 1386.63196 -86.26234 507.20842 -0.00193 0.00000 0.00000 0.00000 - C 1.76463 1.77493 3.53367 0.02544 -0.01819 0.04285 -741.95910 -272.21162 -1271.66109 0.00316 0.00000 0.00000 0.00000 - C 2.65731 2.63996 4.46383 -0.00705 0.03600 -0.02887 -641.41485 -1463.99246 660.36223 0.00347 0.00000 0.00000 0.00000 - C 1.76204 1.76434 -0.02458 0.02057 0.01602 0.02133 -876.27571 -765.68159 -1206.55762 0.00017 0.00000 0.00000 0.00000 - C 2.65495 2.68187 0.87474 0.00834 -0.00711 0.00723 -744.09428 585.84203 -755.94265 -0.00467 0.00000 0.00000 0.00000 - C 1.78302 3.57875 1.78689 -0.01083 -0.01614 0.00372 139.42769 920.74488 349.14276 -0.00082 0.00000 0.00000 0.00000 - C 2.64724 4.45701 2.66967 0.02381 -0.00057 -0.01964 -1113.13268 350.11766 -37.92135 0.00143 0.00000 0.00000 0.00000 - C 3.56177 1.79797 1.76516 0.00028 -0.00558 0.01947 89.31366 892.90622 -721.25433 0.00089 0.00000 0.00000 0.00000 - C 4.47310 2.66238 2.68818 -0.03716 0.01617 -0.02549 1115.85371 -364.67806 881.87969 0.00243 0.00000 0.00000 0.00000 - C 3.55540 0.01572 -0.01664 -0.00217 -0.02108 0.03602 -232.42920 763.11562 -792.43311 -0.00430 0.00000 0.00000 0.00000 - C 4.44362 0.89750 0.91024 -0.00486 0.00312 -0.03251 -324.53407 378.70690 976.75729 0.00169 0.00000 0.00000 0.00000 -16 -time= 3.000 (fs) Energy= -92.34350 (Hartree) Temperature= 769.777 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03706 3.53541 3.58376 -0.01216 0.02116 -0.01119 1208.35507 -768.35109 766.97144 0.00361 0.00000 0.00000 0.00000 - C 0.91492 4.46526 4.42404 -0.02581 -0.02892 0.03520 767.14560 438.58662 -782.07238 -0.00270 0.00000 0.00000 0.00000 - C -0.01557 1.79585 1.75073 0.01718 -0.02033 0.02869 -478.99038 480.31903 -905.55319 -0.00099 0.00000 0.00000 0.00000 - C 0.90953 2.64878 2.70468 -0.02235 0.02395 -0.05058 599.05933 -652.88288 1033.41934 -0.00190 0.00000 0.00000 0.00000 - C 1.77228 -0.01343 1.81889 0.03816 0.00665 -0.01759 -163.41440 -432.13857 1256.82215 0.00004 0.00000 0.00000 0.00000 - C 2.71134 0.88735 2.68494 -0.01908 -0.00482 -0.01945 1331.07499 -101.42368 449.14361 -0.00332 0.00000 0.00000 0.00000 - C 1.75826 1.77145 3.52271 0.03691 -0.02642 0.06125 -637.16596 -347.63126 -1095.15100 0.00508 0.00000 0.00000 0.00000 - C 2.65060 2.62680 4.46924 -0.01060 0.05107 -0.04036 -670.91111 -1316.00630 541.36031 0.00487 0.00000 0.00000 0.00000 - C 1.75413 1.75734 -0.03577 0.02963 0.02270 0.03050 -791.67828 -699.92065 -1119.03033 0.00062 0.00000 0.00000 0.00000 - C 2.64785 2.68744 0.86747 0.01239 -0.01002 0.01111 -709.99224 556.72999 -726.45519 -0.00707 0.00000 0.00000 0.00000 - C 1.78397 3.58730 1.79053 -0.01550 -0.02328 0.00380 94.76269 854.48036 364.76657 -0.00140 0.00000 0.00000 0.00000 - C 2.63709 4.46049 2.66848 0.03480 -0.00127 -0.02673 -1015.28862 347.92437 -119.13431 0.00233 0.00000 0.00000 0.00000 - C 3.56268 1.80667 1.75874 -0.00039 -0.00827 0.02736 90.54752 870.28224 -641.11293 0.00141 0.00000 0.00000 0.00000 - C 4.48273 2.65940 2.69595 -0.05343 0.02378 -0.03601 962.83118 -298.08436 777.00973 0.00374 0.00000 0.00000 0.00000 - C 3.55298 0.02249 -0.02308 -0.00334 -0.02901 0.04937 -241.52029 676.33140 -643.87490 -0.00656 0.00000 0.00000 0.00000 - C 4.44017 0.90142 0.91866 -0.00661 0.00340 -0.04545 -344.81510 391.78478 842.89108 0.00225 0.00000 0.00000 0.00000 -16 -time= 4.000 (fs) Energy= -92.32984 (Hartree) Temperature= 592.912 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04866 3.52859 3.59098 -0.01638 0.02626 -0.01497 1160.17520 -682.20732 722.02075 0.00434 0.00000 0.00000 0.00000 - C 0.92154 4.46846 4.41767 -0.03121 -0.03578 0.04491 661.70875 319.59492 -637.73657 -0.00312 0.00000 0.00000 0.00000 - C -0.01966 1.79981 1.74285 0.02164 -0.02535 0.03493 -408.66690 396.91079 -788.37105 -0.00094 0.00000 0.00000 0.00000 - C 0.91461 2.64323 2.71294 -0.02801 0.03031 -0.06221 507.66035 -554.99215 825.92276 -0.00218 0.00000 0.00000 0.00000 - C 1.77222 -0.01749 1.83075 0.04633 0.00873 -0.02354 -5.74652 -405.46707 1186.22977 -0.00023 0.00000 0.00000 0.00000 - C 2.72388 0.88613 2.68864 -0.02312 -0.00564 -0.02302 1254.46711 -121.61868 369.46680 -0.00492 0.00000 0.00000 0.00000 - C 1.75341 1.76687 3.51428 0.04589 -0.03251 0.07521 -485.47027 -457.66753 -843.57030 0.00699 0.00000 0.00000 0.00000 - C 2.64344 2.61573 4.47300 -0.01282 0.06279 -0.04861 -715.88992 -1107.03018 375.31774 0.00582 0.00000 0.00000 0.00000 - C 1.74742 1.75127 -0.04572 0.03677 0.02824 0.03792 -670.36023 -607.30241 -994.73706 0.00126 0.00000 0.00000 0.00000 - C 2.64125 2.69260 0.86066 0.01606 -0.01247 0.01499 -659.89927 516.12907 -681.72859 -0.00931 0.00000 0.00000 0.00000 - C 1.78427 3.59489 1.79434 -0.01958 -0.02928 0.00225 30.83384 759.54151 381.12181 -0.00194 0.00000 0.00000 0.00000 - C 2.62836 4.46392 2.66618 0.04453 -0.00232 -0.03109 -872.99512 343.19117 -229.92853 0.00332 0.00000 0.00000 0.00000 - C 3.56357 1.81505 1.75346 -0.00163 -0.01060 0.03319 89.15245 837.45115 -528.99058 0.00200 0.00000 0.00000 0.00000 - C 4.49016 2.65739 2.70225 -0.06650 0.03011 -0.04386 743.45219 -200.30169 629.34560 0.00508 0.00000 0.00000 0.00000 - C 3.55042 0.02806 -0.02749 -0.00483 -0.03464 0.05848 -255.70021 557.35240 -440.65722 -0.00872 0.00000 0.00000 0.00000 - C 4.43644 0.90548 0.92523 -0.00747 0.00251 -0.05486 -372.72145 406.41603 656.29467 0.00256 0.00000 0.00000 0.00000 -16 -time= 5.000 (fs) Energy= -92.31828 (Hartree) Temperature= 426.183 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05963 3.52283 3.59761 -0.02074 0.02993 -0.01876 1096.69884 -576.01971 662.73107 0.00490 0.00000 0.00000 0.00000 - C 0.92689 4.47018 4.41313 -0.03410 -0.04036 0.05287 534.96387 172.45510 -453.97933 -0.00316 0.00000 0.00000 0.00000 - C -0.02286 1.80275 1.73639 0.02440 -0.02853 0.03835 -320.46396 293.26274 -646.52989 -0.00075 0.00000 0.00000 0.00000 - C 0.91855 2.63892 2.71865 -0.03117 0.03415 -0.06932 393.61410 -431.57307 571.34023 -0.00232 0.00000 0.00000 0.00000 - C 1.77408 -0.02120 1.84168 0.05096 0.01085 -0.02949 186.21276 -370.91173 1093.16096 -0.00068 0.00000 0.00000 0.00000 - C 2.73552 0.88467 2.69139 -0.02566 -0.00618 -0.02454 1163.40207 -145.53202 275.56340 -0.00651 0.00000 0.00000 0.00000 - C 1.75044 1.76093 3.50893 0.05123 -0.03531 0.08340 -297.07953 -594.09551 -535.05140 0.00859 0.00000 0.00000 0.00000 - C 2.63572 2.60721 4.47475 -0.01267 0.07047 -0.05282 -771.55200 -851.10220 175.40614 0.00627 0.00000 0.00000 0.00000 - C 1.74222 1.74634 -0.05413 0.04148 0.03265 0.04320 -520.44914 -492.66010 -841.25342 0.00191 0.00000 0.00000 0.00000 - C 2.63529 2.69726 0.85444 0.01925 -0.01437 0.01886 -595.72853 466.27010 -622.06155 -0.01122 0.00000 0.00000 0.00000 - C 1.78377 3.60130 1.79826 -0.02299 -0.03387 -0.00103 -50.06368 640.97642 391.93136 -0.00236 0.00000 0.00000 0.00000 - C 2.62144 4.46727 2.66259 0.05267 -0.00370 -0.03225 -691.66845 334.76792 -359.48459 0.00436 0.00000 0.00000 0.00000 - C 3.56440 1.82301 1.74952 -0.00343 -0.01252 0.03664 82.82343 796.54260 -393.39654 0.00255 0.00000 0.00000 0.00000 - C 4.49487 2.65663 2.70675 -0.07540 0.03457 -0.04831 470.80834 -76.42697 450.06515 0.00640 0.00000 0.00000 0.00000 - C 3.54766 0.03222 -0.02949 -0.00679 -0.03781 0.06299 -276.55914 415.81349 -199.99130 -0.01071 0.00000 0.00000 0.00000 - C 4.43239 0.90966 0.92954 -0.00733 0.00044 -0.06009 -404.95897 418.23295 431.54971 0.00273 0.00000 0.00000 0.00000 -16 -time= 6.000 (fs) Energy= -92.31104 (Hartree) Temperature= 304.350 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06980 3.51827 3.60350 -0.02522 0.03207 -0.02250 1017.78599 -455.66499 589.22198 0.00532 0.00000 0.00000 0.00000 - C 0.93086 4.47024 4.41075 -0.03420 -0.04231 0.05862 397.02599 6.05307 -237.53598 -0.00285 0.00000 0.00000 0.00000 - C -0.02507 1.80451 1.73147 0.02509 -0.02951 0.03883 -221.25014 176.71134 -491.52384 -0.00044 0.00000 0.00000 0.00000 - C 0.92122 2.63599 2.72152 -0.03139 0.03464 -0.07145 266.91480 -292.81387 287.57455 -0.00236 0.00000 0.00000 0.00000 - C 1.77807 -0.02448 1.85146 0.05155 0.01299 -0.03531 398.84402 -328.40173 977.92167 -0.00126 0.00000 0.00000 0.00000 - C 2.74616 0.88295 2.69315 -0.02671 -0.00638 -0.02397 1064.48727 -172.19971 175.61455 -0.00792 0.00000 0.00000 0.00000 - C 1.74957 1.75349 3.50700 0.05224 -0.03409 0.08490 -86.41014 -744.45409 -192.48043 0.00959 0.00000 0.00000 0.00000 - C 2.62743 2.60157 4.47433 -0.00948 0.07374 -0.05266 -828.97456 -564.38423 -42.47215 0.00629 0.00000 0.00000 0.00000 - C 1.73870 1.74274 -0.06081 0.04329 0.03595 0.04620 -351.65554 -360.48889 -667.38601 0.00237 0.00000 0.00000 0.00000 - C 2.63010 2.70136 0.84896 0.02191 -0.01569 0.02263 -519.61901 409.54848 -547.73494 -0.01269 0.00000 0.00000 0.00000 - C 1.78232 3.60635 1.80217 -0.02569 -0.03694 -0.00594 -145.68154 504.47408 390.22944 -0.00257 0.00000 0.00000 0.00000 - C 2.61667 4.47048 2.65763 0.05874 -0.00537 -0.03014 -477.54778 321.46490 -495.45921 0.00538 0.00000 0.00000 0.00000 - C 3.56509 1.83051 1.74708 -0.00577 -0.01403 0.03756 69.21713 749.62405 -243.85016 0.00308 0.00000 0.00000 0.00000 - C 4.49648 2.65729 2.70927 -0.07949 0.03665 -0.04906 161.14473 66.35931 252.65194 0.00758 0.00000 0.00000 0.00000 - C 3.54460 0.03483 -0.02889 -0.00913 -0.03857 0.06285 -306.41682 261.53718 60.06667 -0.01237 0.00000 0.00000 0.00000 - C 4.42801 0.91389 0.93139 -0.00611 -0.00269 -0.06087 -437.86441 422.63511 185.16194 0.00286 0.00000 0.00000 0.00000 -16 -time= 7.000 (fs) Energy= -92.30906 (Hartree) Temperature= 248.569 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07903 3.51500 3.60851 -0.02970 0.03265 -0.02607 922.99813 -326.96009 501.54496 0.00559 0.00000 0.00000 0.00000 - C 0.93344 4.46854 4.41079 -0.03154 -0.04144 0.06188 258.87776 -169.80381 3.79271 -0.00224 0.00000 0.00000 0.00000 - C -0.02626 1.80507 1.72812 0.02377 -0.02837 0.03643 -119.04441 55.70485 -334.90455 -0.00002 0.00000 0.00000 0.00000 - C 0.92261 2.63447 2.72146 -0.02866 0.03158 -0.06865 139.20672 -151.85685 -6.40388 -0.00233 0.00000 0.00000 0.00000 - C 1.78424 -0.02726 1.85987 0.04791 0.01511 -0.04079 616.96327 -277.75435 840.79017 -0.00194 0.00000 0.00000 0.00000 - C 2.75580 0.88095 2.69393 -0.02648 -0.00631 -0.02137 963.94209 -200.50410 77.81545 -0.00907 0.00000 0.00000 0.00000 - C 1.75087 1.74455 3.50859 0.04888 -0.02881 0.07957 129.87534 -893.41789 158.46032 0.00985 0.00000 0.00000 0.00000 - C 2.61867 2.59893 4.47171 -0.00301 0.07265 -0.04815 -876.30949 -263.62764 -261.57837 0.00592 0.00000 0.00000 0.00000 - C 1.73695 1.74059 -0.06563 0.04216 0.03803 0.04685 -175.13301 -214.74245 -481.85535 0.00246 0.00000 0.00000 0.00000 - C 2.62576 2.70484 0.84437 0.02400 -0.01655 0.02613 -433.53509 348.21656 -458.94411 -0.01363 0.00000 0.00000 0.00000 - C 1.77978 3.60990 1.80586 -0.02749 -0.03829 -0.01220 -253.73290 355.78073 369.42611 -0.00253 0.00000 0.00000 0.00000 - C 2.61429 4.47351 2.65138 0.06221 -0.00715 -0.02484 -238.05645 302.13965 -625.39227 0.00628 0.00000 0.00000 0.00000 - C 3.56555 1.83749 1.74618 -0.00847 -0.01521 0.03597 46.03560 698.49127 -90.11079 0.00362 0.00000 0.00000 0.00000 - C 4.49481 2.65948 2.70979 -0.07851 0.03621 -0.04607 -167.45375 219.16993 51.35407 0.00857 0.00000 0.00000 0.00000 - C 3.54112 0.03587 -0.02567 -0.01168 -0.03705 0.05815 -347.24322 103.72426 321.86046 -0.01356 0.00000 0.00000 0.00000 - C 4.42334 0.91804 0.93074 -0.00395 -0.00657 -0.05723 -467.39058 415.43994 -65.85493 0.00304 0.00000 0.00000 0.00000 -16 -time= 8.000 (fs) Energy= -92.31186 (Hartree) Temperature= 262.499 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08715 3.51305 3.61251 -0.03391 0.03164 -0.02937 811.79697 -195.52449 399.80138 0.00573 0.00000 0.00000 0.00000 - C 0.93476 4.46510 4.41340 -0.02626 -0.03784 0.06241 131.19003 -344.66807 261.46998 -0.00139 0.00000 0.00000 0.00000 - C -0.02648 1.80445 1.72624 0.02082 -0.02536 0.03163 -21.54318 -61.75321 -187.62024 0.00046 0.00000 0.00000 0.00000 - C 0.92283 2.63424 2.71854 -0.02361 0.02543 -0.06152 21.90908 -22.54530 -292.11598 -0.00222 0.00000 0.00000 0.00000 - C 1.79249 -0.02944 1.86669 0.04014 0.01705 -0.04564 824.71651 -218.67891 682.27938 -0.00273 0.00000 0.00000 0.00000 - C 2.76447 0.87865 2.69383 -0.02508 -0.00590 -0.01692 866.67445 -229.56474 -9.99161 -0.00991 0.00000 0.00000 0.00000 - C 1.75422 1.73430 3.51351 0.04177 -0.01998 0.06802 335.16510 -1025.29644 491.83409 0.00940 0.00000 0.00000 0.00000 - C 2.60967 2.59929 4.46706 0.00642 0.06760 -0.03973 -900.30721 35.10365 -465.35063 0.00523 0.00000 0.00000 0.00000 - C 1.73693 1.74000 -0.06856 0.03834 0.03888 0.04541 -1.85324 -59.45320 -293.17345 0.00210 0.00000 0.00000 0.00000 - C 2.62237 2.70768 0.84081 0.02530 -0.01676 0.02910 -339.26050 283.81907 -356.16453 -0.01399 0.00000 0.00000 0.00000 - C 1.77607 3.61191 1.80910 -0.02803 -0.03795 -0.01925 -371.36632 201.02780 323.67116 -0.00232 0.00000 0.00000 0.00000 - C 2.61446 4.47627 2.64401 0.06258 -0.00905 -0.01683 17.82788 276.27670 -736.98713 0.00696 0.00000 0.00000 0.00000 - C 3.56566 1.84394 1.74677 -0.01137 -0.01621 0.03210 11.53005 644.34309 58.51101 0.00416 0.00000 0.00000 0.00000 - C 4.48984 2.66321 2.70839 -0.07246 0.03333 -0.03964 -496.26799 372.67240 -139.59985 0.00942 0.00000 0.00000 0.00000 - C 3.53712 0.03538 -0.01999 -0.01410 -0.03348 0.04925 -400.33129 -49.24317 568.25468 -0.01421 0.00000 0.00000 0.00000 - C 4.41844 0.92198 0.92769 -0.00110 -0.01097 -0.04944 -489.88035 393.48482 -304.81826 0.00330 0.00000 0.00000 0.00000 -16 -time= 9.000 (fs) Energy= -92.31784 (Hartree) Temperature= 333.447 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09399 3.51238 3.61535 -0.03762 0.02911 -0.03216 684.19281 -66.99206 284.19365 0.00573 0.00000 0.00000 0.00000 - C 0.93500 4.46001 4.41867 -0.01888 -0.03171 0.06011 24.03523 -508.34127 526.16617 -0.00043 0.00000 0.00000 0.00000 - C -0.02583 1.80277 1.72566 0.01696 -0.02091 0.02513 65.06122 -168.62420 -58.77241 0.00103 0.00000 0.00000 0.00000 - C 0.92207 2.63507 2.71301 -0.01722 0.01712 -0.05098 -76.00903 82.97071 -553.41817 -0.00198 0.00000 0.00000 0.00000 - C 1.80255 -0.03096 1.87173 0.02855 0.01866 -0.04949 1006.07164 -151.37911 503.56667 -0.00362 0.00000 0.00000 0.00000 - C 2.77223 0.87607 2.69302 -0.02295 -0.00504 -0.01112 776.81963 -258.11660 -80.61447 -0.01053 0.00000 0.00000 0.00000 - C 1.75937 1.72304 3.52134 0.03205 -0.00872 0.05132 515.08388 -1125.95149 783.81297 0.00834 0.00000 0.00000 0.00000 - C 2.60078 2.60246 4.46067 0.01790 0.05915 -0.02818 -888.51361 317.40785 -638.69467 0.00433 0.00000 0.00000 0.00000 - C 1.73851 1.74101 -0.06964 0.03235 0.03830 0.04214 158.11104 101.53422 -108.67009 0.00134 0.00000 0.00000 0.00000 - C 2.61998 2.70986 0.83840 0.02584 -0.01645 0.03144 -239.33228 218.61383 -240.73470 -0.01373 0.00000 0.00000 0.00000 - C 1.77112 3.61238 1.81159 -0.02694 -0.03587 -0.02651 -494.31173 46.07191 248.97979 -0.00201 0.00000 0.00000 0.00000 - C 2.61726 4.47870 2.63582 0.05941 -0.01098 -0.00664 279.20041 243.08848 -819.42417 0.00735 0.00000 0.00000 0.00000 - C 3.56531 1.84981 1.74870 -0.01424 -0.01719 0.02622 -35.54974 587.46577 193.43814 0.00469 0.00000 0.00000 0.00000 - C 4.48178 2.66839 2.70532 -0.06184 0.02841 -0.03041 -806.58427 517.77229 -307.12054 0.01016 0.00000 0.00000 0.00000 - C 3.53246 0.03348 -0.01216 -0.01604 -0.02810 0.03660 -465.71805 -189.76942 783.24705 -0.01433 0.00000 0.00000 0.00000 - C 4.41342 0.92552 0.92253 0.00204 -0.01548 -0.03801 -502.55715 354.24909 -515.95521 0.00365 0.00000 0.00000 0.00000 -16 -time= 10.000 (fs) Energy= -92.32477 (Hartree) Temperature= 437.340 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09940 3.51291 3.61691 -0.04034 0.02519 -0.03412 540.97158 53.15679 155.74421 0.00568 0.00000 0.00000 0.00000 - C 0.93446 4.45350 4.42654 -0.01001 -0.02356 0.05504 -54.14213 -651.02971 787.87292 0.00043 0.00000 0.00000 0.00000 - C -0.02445 1.80017 1.72611 0.01300 -0.01561 0.01773 137.34343 -259.39898 45.14318 0.00169 0.00000 0.00000 0.00000 - C 0.92057 2.63663 2.70523 -0.01062 0.00772 -0.03818 -149.27572 156.03132 -777.26593 -0.00152 0.00000 0.00000 0.00000 - C 1.81400 -0.03172 1.87480 0.01395 0.01981 -0.05191 1145.60574 -76.55263 307.13947 -0.00449 0.00000 0.00000 0.00000 - C 2.77920 0.87323 2.69174 -0.02037 -0.00369 -0.00434 696.70039 -284.41758 -128.51332 -0.01111 0.00000 0.00000 0.00000 - C 1.76597 1.71119 3.53148 0.02103 0.00375 0.03102 659.39412 -1184.99786 1013.97959 0.00678 0.00000 0.00000 0.00000 - C 2.59247 2.60817 4.45298 0.03018 0.04803 -0.01453 -831.38968 570.70452 -769.02544 0.00336 0.00000 0.00000 0.00000 - C 1.74148 1.74364 -0.06899 0.02494 0.03620 0.03749 296.55124 263.43397 65.28384 0.00037 0.00000 0.00000 0.00000 - C 2.61862 2.71141 0.83726 0.02539 -0.01556 0.03277 -136.04394 154.20687 -114.13534 -0.01286 0.00000 0.00000 0.00000 - C 1.76496 3.61135 1.81302 -0.02391 -0.03207 -0.03334 -616.54974 -102.87738 143.39899 -0.00174 0.00000 0.00000 0.00000 - C 2.62259 4.48072 2.62718 0.05244 -0.01291 0.00492 533.03871 202.04088 -863.43087 0.00743 0.00000 0.00000 0.00000 - C 3.56435 1.85509 1.75177 -0.01679 -0.01821 0.01884 -95.57170 527.37490 306.92548 0.00521 0.00000 0.00000 0.00000 - C 4.47097 2.67486 2.70092 -0.04741 0.02205 -0.01914 -1080.82014 646.71043 -440.14446 0.01075 0.00000 0.00000 0.00000 - C 3.52704 0.03037 -0.00264 -0.01704 -0.02119 0.02090 -541.86054 -310.98862 951.92175 -0.01400 0.00000 0.00000 0.00000 - C 4.40838 0.92849 0.91568 0.00508 -0.01989 -0.02375 -503.95160 296.60309 -684.89408 0.00402 0.00000 0.00000 0.00000 -16 -time= 11.000 (fs) Energy= -92.33051 (Hartree) Temperature= 546.043 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10325 3.51451 3.61708 -0.04171 0.02007 -0.03492 384.72608 159.68698 16.79106 0.00562 0.00000 0.00000 0.00000 - C 0.93348 4.44586 4.43691 -0.00040 -0.01405 0.04721 -97.12445 -764.40882 1036.14832 0.00094 0.00000 0.00000 0.00000 - C -0.02250 1.79687 1.72731 0.00972 -0.00993 0.01017 194.97714 -330.59788 120.45046 0.00250 0.00000 0.00000 0.00000 - C 0.91860 2.63855 2.69569 -0.00468 -0.00170 -0.02427 -196.97116 191.86994 -954.49390 -0.00087 0.00000 0.00000 0.00000 - C 1.82630 -0.03168 1.87577 -0.00280 0.02033 -0.05249 1230.18070 4.50799 97.22923 -0.00517 0.00000 0.00000 0.00000 - C 2.78548 0.87016 2.69024 -0.01784 -0.00176 0.00270 627.51659 -306.34887 -149.44441 -0.01169 0.00000 0.00000 0.00000 - C 1.77359 1.69923 3.54315 0.00997 0.01639 0.00892 762.50543 -1196.33350 1166.96874 0.00483 0.00000 0.00000 0.00000 - C 2.58523 2.61601 4.44451 0.04194 0.03491 0.00011 -724.01425 784.55725 -847.16475 0.00244 0.00000 0.00000 0.00000 - C 1.74556 1.74785 -0.06675 0.01683 0.03253 0.03201 407.73214 420.80082 223.71117 -0.00048 0.00000 0.00000 0.00000 - C 2.61829 2.71233 0.83746 0.02391 -0.01414 0.03289 -32.84136 92.61919 20.44734 -0.01141 0.00000 0.00000 0.00000 - C 1.75765 3.60895 1.81309 -0.01878 -0.02678 -0.03909 -730.46968 -239.34241 7.41759 -0.00155 0.00000 0.00000 0.00000 - C 2.63023 4.48225 2.61856 0.04170 -0.01471 0.01700 764.59081 152.63964 -862.35620 0.00712 0.00000 0.00000 0.00000 - C 3.56267 1.85972 1.75570 -0.01876 -0.01942 0.01049 -167.82274 463.21696 392.84498 0.00565 0.00000 0.00000 0.00000 - C 4.45793 2.68239 2.69562 -0.03024 0.01488 -0.00669 -1303.56713 753.65259 -530.03735 0.01109 0.00000 0.00000 0.00000 - C 3.52079 0.02630 0.00798 -0.01674 -0.01309 0.00304 -625.35472 -406.70076 1061.15518 -0.01333 0.00000 0.00000 0.00000 - C 4.40344 0.93069 0.90768 0.00758 -0.02382 -0.00770 -494.06339 220.18086 -799.66747 0.00432 0.00000 0.00000 0.00000 -16 -time= 12.000 (fs) Energy= -92.33345 (Hartree) Temperature= 634.321 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10545 3.51698 3.61579 -0.04139 0.01405 -0.03413 219.83709 247.78952 -128.81688 0.00553 0.00000 0.00000 0.00000 - C 0.93247 4.43744 4.44950 0.00903 -0.00372 0.03670 -101.14850 -842.29190 1259.87332 0.00095 0.00000 0.00000 0.00000 - C -0.02010 1.79306 1.72898 0.00763 -0.00421 0.00318 240.62499 -380.39250 166.21732 0.00343 0.00000 0.00000 0.00000 - C 0.91639 2.64045 2.68489 -0.00014 -0.01030 -0.01025 -221.42010 189.61021 -1079.84518 -0.00012 0.00000 0.00000 0.00000 - C 1.83880 -0.03078 1.87457 -0.02041 0.02014 -0.05095 1249.34831 89.80945 -119.92112 -0.00559 0.00000 0.00000 0.00000 - C 2.79116 0.86695 2.68883 -0.01580 0.00073 0.00936 568.62930 -321.32078 -141.72415 -0.01212 0.00000 0.00000 0.00000 - C 1.78183 1.68765 3.55549 -0.00020 0.02823 -0.01306 823.41131 -1157.58700 1233.69439 0.00261 0.00000 0.00000 0.00000 - C 2.57956 2.62552 4.43583 0.05187 0.02040 0.01461 -566.51069 950.42592 -867.74725 0.00174 0.00000 0.00000 0.00000 - C 1.75044 1.75353 -0.06312 0.00878 0.02738 0.02618 488.47652 567.59427 363.47027 -0.00091 0.00000 0.00000 0.00000 - C 2.61895 2.71269 0.83905 0.02135 -0.01223 0.03157 66.52069 35.83662 158.81465 -0.00943 0.00000 0.00000 0.00000 - C 1.74938 3.60538 1.81154 -0.01165 -0.02027 -0.04331 -827.30047 -357.36171 -155.87618 -0.00143 0.00000 0.00000 0.00000 - C 2.63982 4.48320 2.61043 0.02761 -0.01633 0.02881 958.38518 94.96076 -812.60271 0.00630 0.00000 0.00000 0.00000 - C 3.56017 1.86365 1.76017 -0.01983 -0.02074 0.00195 -250.47508 393.60402 446.74725 0.00590 0.00000 0.00000 0.00000 - C 4.44331 2.69074 2.68991 -0.01152 0.00733 0.00607 -1462.73908 834.88780 -571.14325 0.01101 0.00000 0.00000 0.00000 - C 3.51368 0.02159 0.01898 -0.01485 -0.00398 -0.01591 -711.01383 -471.62218 1100.61605 -0.01232 0.00000 0.00000 0.00000 - C 4.39869 0.93195 0.89917 0.00930 -0.02707 0.00877 -474.62565 126.05751 -851.75651 0.00447 0.00000 0.00000 0.00000 -16 -time= 13.000 (fs) Energy= -92.33289 (Hartree) Temperature= 685.488 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10597 3.52012 3.61304 -0.03910 0.00742 -0.03144 52.38045 313.46511 -275.19474 0.00534 0.00000 0.00000 0.00000 - C 0.93181 4.42863 4.46398 0.01746 0.00674 0.02353 -65.98808 -880.39045 1447.63794 0.00046 0.00000 0.00000 0.00000 - C -0.01731 1.78898 1.73082 0.00697 0.00114 -0.00262 279.12319 -408.10007 184.12374 0.00446 0.00000 0.00000 0.00000 - C 0.91411 2.64197 2.67337 0.00288 -0.01748 0.00304 -227.91225 151.70756 -1151.70968 0.00070 0.00000 0.00000 0.00000 - C 1.85077 -0.02901 1.87121 -0.03756 0.01940 -0.04705 1197.48795 176.78161 -336.50644 -0.00573 0.00000 0.00000 0.00000 - C 2.79634 0.86368 2.68776 -0.01472 0.00371 0.01491 517.76396 -326.73382 -106.20877 -0.01232 0.00000 0.00000 0.00000 - C 1.79027 1.67695 3.56761 -0.00883 0.03861 -0.03310 844.77383 -1070.25833 1212.24374 0.00006 0.00000 0.00000 0.00000 - C 2.57592 2.63613 4.42753 0.05889 0.00512 0.02789 -364.34469 1061.60857 -829.74467 0.00155 0.00000 0.00000 0.00000 - C 1.75582 1.76051 -0.05829 0.00132 0.02106 0.02049 538.45229 697.73511 483.03103 -0.00076 0.00000 0.00000 0.00000 - C 2.62053 2.71255 0.84201 0.01773 -0.00989 0.02862 157.83033 -14.29727 295.45725 -0.00704 0.00000 0.00000 0.00000 - C 1.74040 3.60086 1.80812 -0.00287 -0.01314 -0.04552 -898.30124 -451.77248 -341.42109 -0.00133 0.00000 0.00000 0.00000 - C 2.65082 4.48349 2.60330 0.01091 -0.01756 0.03948 1099.90927 29.25813 -713.62892 0.00495 0.00000 0.00000 0.00000 - C 3.55677 1.86683 1.76484 -0.01973 -0.02211 -0.00605 -340.25522 317.44207 467.03511 0.00591 0.00000 0.00000 0.00000 - C 4.42780 2.69962 2.68430 0.00752 -0.00018 0.01824 -1550.26486 888.19735 -560.95800 0.01038 0.00000 0.00000 0.00000 - C 3.50576 0.01658 0.02962 -0.01113 0.00574 -0.03483 -792.29060 -500.81072 1063.63232 -0.01097 0.00000 0.00000 0.00000 - C 4.39421 0.93211 0.89079 0.01016 -0.02945 0.02425 -448.36431 16.16765 -837.78882 0.00435 0.00000 0.00000 0.00000 -16 -time= 14.000 (fs) Energy= -92.32903 (Hartree) Temperature= 694.219 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10487 3.52366 3.60889 -0.03471 0.00047 -0.02667 -110.05830 353.75166 -414.83349 0.00498 0.00000 0.00000 0.00000 - C 0.93187 4.41986 4.47986 0.02417 0.01691 0.00794 5.37681 -876.97503 1587.59955 -0.00041 0.00000 0.00000 0.00000 - C -0.01414 1.78484 1.73260 0.00756 0.00582 -0.00678 316.31047 -414.70437 178.40820 0.00551 0.00000 0.00000 0.00000 - C 0.91189 2.64279 2.66166 0.00447 -0.02285 0.01494 -222.29093 82.94313 -1171.71199 0.00154 0.00000 0.00000 0.00000 - C 1.86151 -0.02638 1.86577 -0.05279 0.01800 -0.04064 1074.10781 263.39660 -543.33696 -0.00553 0.00000 0.00000 0.00000 - C 2.80105 0.86048 2.68730 -0.01506 0.00714 0.01876 470.80557 -320.23916 -46.68713 -0.01227 0.00000 0.00000 0.00000 - C 1.79859 1.66756 3.57869 -0.01565 0.04718 -0.04982 831.84241 -938.61252 1108.00972 -0.00269 0.00000 0.00000 0.00000 - C 2.57464 2.64727 4.42017 0.06233 -0.01045 0.03909 -127.74979 1113.52741 -736.39556 0.00198 0.00000 0.00000 0.00000 - C 1.76142 1.76857 -0.05246 -0.00512 0.01384 0.01537 559.35530 806.15140 582.74371 -0.00024 0.00000 0.00000 0.00000 - C 2.62290 2.71199 0.84624 0.01316 -0.00724 0.02398 236.71463 -55.95225 423.92651 -0.00435 0.00000 0.00000 0.00000 - C 1.73104 3.59567 1.80270 0.00694 -0.00596 -0.04540 -935.91751 -519.51991 -541.98592 -0.00129 0.00000 0.00000 0.00000 - C 2.66259 4.48306 2.59761 -0.00745 -0.01807 0.04822 1177.02046 -43.29997 -568.36224 0.00325 0.00000 0.00000 0.00000 - C 3.55244 1.86917 1.76939 -0.01806 -0.02348 -0.01267 -432.64139 233.97606 455.02339 0.00581 0.00000 0.00000 0.00000 - C 4.41218 2.70875 2.67929 0.02568 -0.00749 0.02889 -1562.86804 912.97588 -500.40411 0.00913 0.00000 0.00000 0.00000 - C 3.49714 0.01167 0.03910 -0.00557 0.01567 -0.05244 -861.50248 -490.77167 947.92816 -0.00930 0.00000 0.00000 0.00000 - C 4.39002 0.93104 0.88319 0.01025 -0.03066 0.03736 -418.50502 -106.64725 -759.92183 0.00389 0.00000 0.00000 0.00000 -16 -time= 15.000 (fs) Energy= -92.32279 (Hartree) Temperature= 666.113 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10228 3.52732 3.60350 -0.02833 -0.00654 -0.01977 -259.05975 366.64449 -539.24618 0.00453 0.00000 0.00000 0.00000 - C 0.93294 4.41154 4.49654 0.02857 0.02644 -0.00970 106.91945 -832.07135 1668.58341 -0.00134 0.00000 0.00000 0.00000 - C -0.01057 1.78081 1.73415 0.00904 0.00958 -0.00889 357.51119 -402.41433 155.26721 0.00638 0.00000 0.00000 0.00000 - C 0.90979 2.64269 2.65021 0.00500 -0.02619 0.02497 -210.25873 -10.14152 -1144.26322 0.00238 0.00000 0.00000 0.00000 - C 1.87036 -0.02291 1.85847 -0.06478 0.01597 -0.03175 884.78218 347.15362 -730.25303 -0.00491 0.00000 0.00000 0.00000 - C 2.80527 0.85748 2.68760 -0.01710 0.01082 0.02039 421.72875 -299.60969 30.60063 -0.01200 0.00000 0.00000 0.00000 - C 1.80650 1.65988 3.58801 -0.02097 0.05389 -0.06231 791.11786 -768.49022 932.19919 -0.00552 0.00000 0.00000 0.00000 - C 2.57594 2.65830 4.41422 0.06193 -0.02571 0.04765 129.94004 1103.44831 -594.49483 0.00293 0.00000 0.00000 0.00000 - C 1.76696 1.77746 -0.04581 -0.01032 0.00618 0.01100 554.63452 888.77628 664.70630 0.00031 0.00000 0.00000 0.00000 - C 2.62589 2.71111 0.85162 0.00788 -0.00435 0.01762 299.03838 -87.72496 537.27142 -0.00155 0.00000 0.00000 0.00000 - C 1.72169 3.59007 1.79521 0.01700 0.00056 -0.04260 -934.95791 -559.84894 -748.81458 -0.00122 0.00000 0.00000 0.00000 - C 2.67440 4.48185 2.59378 -0.02621 -0.01753 0.05436 1181.06399 -120.14221 -383.12421 0.00140 0.00000 0.00000 0.00000 - C 3.54723 1.87060 1.77354 -0.01466 -0.02465 -0.01719 -521.45982 142.78313 415.50130 0.00569 0.00000 0.00000 0.00000 - C 4.39715 2.71785 2.67535 0.04176 -0.01436 0.03717 -1502.09842 909.29695 -394.24572 0.00726 0.00000 0.00000 0.00000 - C 3.48803 0.00728 0.04666 0.00166 0.02529 -0.06757 -910.81751 -439.45583 756.29709 -0.00741 0.00000 0.00000 0.00000 - C 4.38614 0.92866 0.87693 0.00982 -0.03049 0.04694 -388.08422 -238.20375 -625.98478 0.00307 0.00000 0.00000 0.00000 -16 -time= 16.000 (fs) Energy= -92.31549 (Hartree) Temperature= 614.802 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09842 3.53083 3.59710 -0.02024 -0.01333 -0.01101 -386.34513 351.08952 -639.48216 0.00405 0.00000 0.00000 0.00000 - C 0.93524 4.40407 4.51335 0.03028 0.03515 -0.02878 230.22131 -747.12610 1680.68370 -0.00217 0.00000 0.00000 0.00000 - C -0.00650 1.77707 1.73538 0.01075 0.01206 -0.00874 406.73378 -374.66831 122.76490 0.00699 0.00000 0.00000 0.00000 - C 0.90783 2.64149 2.63946 0.00506 -0.02737 0.03282 -195.99635 -120.18413 -1075.76562 0.00315 0.00000 0.00000 0.00000 - C 1.87677 -0.01865 1.84960 -0.07251 0.01312 -0.02047 640.69654 425.51353 -886.85287 -0.00376 0.00000 0.00000 0.00000 - C 2.80890 0.85485 2.68877 -0.02091 0.01468 0.01957 363.21429 -263.38496 117.14141 -0.01154 0.00000 0.00000 0.00000 - C 1.81378 1.65422 3.59501 -0.02518 0.05852 -0.07006 728.07368 -566.25010 699.96896 -0.00828 0.00000 0.00000 0.00000 - C 2.57988 2.66861 4.41009 0.05793 -0.03998 0.05307 394.09846 1030.75832 -413.32377 0.00412 0.00000 0.00000 0.00000 - C 1.77225 1.78689 -0.03850 -0.01425 -0.00154 0.00752 528.81648 943.22872 731.90980 0.00071 0.00000 0.00000 0.00000 - C 2.62930 2.71003 0.85790 0.00216 -0.00142 0.00966 341.56752 -108.48022 628.23981 0.00110 0.00000 0.00000 0.00000 - C 1.71276 3.58432 1.78570 0.02659 0.00576 -0.03684 -893.31856 -574.98430 -951.57734 -0.00101 0.00000 0.00000 0.00000 - C 2.68548 4.47988 2.59211 -0.04417 -0.01559 0.05721 1108.37662 -197.28524 -167.03345 -0.00031 0.00000 0.00000 0.00000 - C 3.54123 1.87104 1.77711 -0.00939 -0.02550 -0.01915 -599.66630 44.07848 356.39533 0.00558 0.00000 0.00000 0.00000 - C 4.38341 2.72663 2.67284 0.05491 -0.02066 0.04236 -1374.42981 878.12702 -250.70918 0.00478 0.00000 0.00000 0.00000 - C 3.47871 0.00381 0.05162 0.01014 0.03395 -0.07898 -932.80697 -346.91141 496.42047 -0.00538 0.00000 0.00000 0.00000 - C 4.38255 0.92493 0.87244 0.00911 -0.02863 0.05212 -359.23556 -373.52082 -448.77996 0.00195 0.00000 0.00000 0.00000 -16 -time= 17.000 (fs) Energy= -92.30852 (Hartree) Temperature= 557.648 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09357 3.53390 3.59003 -0.01095 -0.01961 -0.00091 -484.52669 307.05382 -707.34991 0.00358 0.00000 0.00000 0.00000 - C 0.93889 4.39783 4.52951 0.02921 0.04291 -0.04855 365.21171 -624.30038 1616.16018 -0.00288 0.00000 0.00000 0.00000 - C -0.00185 1.77370 1.73628 0.01206 0.01294 -0.00631 465.53652 -336.37719 90.05921 0.00729 0.00000 0.00000 0.00000 - C 0.90601 2.63910 2.62971 0.00519 -0.02637 0.03836 -181.38154 -239.10057 -974.06763 0.00386 0.00000 0.00000 0.00000 - C 1.88034 -0.01370 1.83958 -0.07530 0.00920 -0.00713 357.34046 495.19542 -1002.83927 -0.00216 0.00000 0.00000 0.00000 - C 2.81177 0.85275 2.69081 -0.02637 0.01845 0.01632 287.46818 -210.32372 203.27226 -0.01078 0.00000 0.00000 0.00000 - C 1.82025 1.65083 3.59930 -0.02866 0.06106 -0.07289 646.63275 -339.08635 428.89973 -0.01087 0.00000 0.00000 0.00000 - C 2.58639 2.67759 4.40805 0.05085 -0.05233 0.05505 650.84914 897.59173 -204.21838 0.00529 0.00000 0.00000 0.00000 - C 1.77712 1.79657 -0.03061 -0.01694 -0.00905 0.00487 486.64258 968.71511 788.08362 0.00086 0.00000 0.00000 0.00000 - C 2.63292 2.70885 0.86480 -0.00363 0.00144 0.00045 362.08439 -117.90217 689.93888 0.00344 0.00000 0.00000 0.00000 - C 1.70464 3.57862 1.77431 0.03504 0.00923 -0.02798 -811.68434 -569.92765 -1138.57653 -0.00071 0.00000 0.00000 0.00000 - C 2.69508 4.47719 2.59279 -0.06016 -0.01200 0.05641 959.92358 -269.24756 67.79975 -0.00162 0.00000 0.00000 0.00000 - C 3.53463 1.87042 1.77998 -0.00241 -0.02600 -0.01831 -659.40770 -61.43856 287.81159 0.00541 0.00000 0.00000 0.00000 - C 4.37151 2.73484 2.67203 0.06449 -0.02624 0.04394 -1189.91048 821.03086 -81.11640 0.00182 0.00000 0.00000 0.00000 - C 3.46949 0.00165 0.05343 0.01922 0.04083 -0.08553 -921.66855 -215.64783 181.00351 -0.00321 0.00000 0.00000 0.00000 - C 4.37922 0.91986 0.86999 0.00841 -0.02491 0.05235 -333.11002 -506.23496 -244.86062 0.00067 0.00000 0.00000 0.00000 -16 -time= 18.000 (fs) Energy= -92.30295 (Hartree) Temperature= 511.355 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08809 3.53626 3.58266 -0.00101 -0.02501 0.00974 -547.99214 235.66233 -736.56966 0.00313 0.00000 0.00000 0.00000 - C 0.94390 4.39317 4.54421 0.02518 0.04967 -0.06806 501.21700 -465.99383 1469.74922 -0.00337 0.00000 0.00000 0.00000 - C 0.00348 1.77076 1.73695 0.01233 0.01206 -0.00179 532.97367 -293.87458 66.70549 0.00726 0.00000 0.00000 0.00000 - C 0.90435 2.63551 2.62124 0.00583 -0.02331 0.04165 -166.06324 -358.52868 -847.57312 0.00448 0.00000 0.00000 0.00000 - C 1.88087 -0.00818 1.82889 -0.07280 0.00397 0.00772 53.23385 551.78954 -1068.85959 -0.00024 0.00000 0.00000 0.00000 - C 2.81364 0.85135 2.69360 -0.03302 0.02191 0.01085 186.78271 -140.09705 279.19876 -0.00975 0.00000 0.00000 0.00000 - C 1.82574 1.64989 3.60068 -0.03165 0.06153 -0.07092 549.18951 -94.13842 137.48450 -0.01309 0.00000 0.00000 0.00000 - C 2.59527 2.68468 4.40825 0.04145 -0.06187 0.05339 888.16730 709.62922 20.10978 0.00606 0.00000 0.00000 0.00000 - C 1.78145 1.80623 -0.02225 -0.01857 -0.01612 0.00290 432.79224 965.49169 836.77368 0.00060 0.00000 0.00000 0.00000 - C 2.63652 2.70769 0.87196 -0.00888 0.00409 -0.00952 359.78900 -115.97101 716.53633 0.00548 0.00000 0.00000 0.00000 - C 1.69771 3.57311 1.76134 0.04186 0.01085 -0.01604 -693.32643 -551.38278 -1297.18061 -0.00043 0.00000 0.00000 0.00000 - C 2.70249 4.47390 2.59587 -0.07322 -0.00669 0.05162 741.14307 -329.29169 307.61303 -0.00232 0.00000 0.00000 0.00000 - C 3.52770 1.86869 1.78219 0.00605 -0.02603 -0.01480 -693.20009 -172.93117 221.04595 0.00513 0.00000 0.00000 0.00000 - C 4.36190 2.74224 2.67304 0.07043 -0.03096 0.04178 -961.17962 740.15745 100.84123 -0.00132 0.00000 0.00000 0.00000 - C 3.46075 0.00114 0.05171 0.02812 0.04491 -0.08625 -873.85157 -51.41682 -172.52800 -0.00096 0.00000 0.00000 0.00000 - C 4.37612 0.91357 0.86966 0.00787 -0.01912 0.04761 -309.67526 -629.10420 -33.34699 -0.00067 0.00000 0.00000 0.00000 -16 -time= 19.000 (fs) Energy= -92.29942 (Hartree) Temperature= 488.418 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08236 3.53765 3.57543 0.00881 -0.02911 0.02014 -573.20827 139.34025 -723.69171 0.00257 0.00000 0.00000 0.00000 - C 0.95017 4.39042 4.55660 0.01846 0.05538 -0.08623 626.50695 -274.51516 1239.24228 -0.00357 0.00000 0.00000 0.00000 - C 0.00954 1.76822 1.73757 0.01115 0.00942 0.00429 605.34174 -254.27451 61.73428 0.00697 0.00000 0.00000 0.00000 - C 0.90287 2.63081 2.61419 0.00729 -0.01845 0.04288 -147.82601 -470.43806 -704.47459 0.00499 0.00000 0.00000 0.00000 - C 1.87836 -0.00229 1.81811 -0.06522 -0.00275 0.02347 -251.47801 589.68216 -1077.21066 0.00191 0.00000 0.00000 0.00000 - C 2.81419 0.85082 2.69696 -0.04025 0.02471 0.00383 54.82098 -53.10724 335.64751 -0.00842 0.00000 0.00000 0.00000 - C 1.83011 1.65150 3.59912 -0.03418 0.05998 -0.06468 436.85222 161.55216 -156.04309 -0.01477 0.00000 0.00000 0.00000 - C 2.60624 2.68944 4.41071 0.03048 -0.06757 0.04802 1096.80559 476.10777 245.85830 0.00612 0.00000 0.00000 0.00000 - C 1.78516 1.81557 -0.01344 -0.01934 -0.02260 0.00133 371.10321 934.55012 881.03697 -0.00008 0.00000 0.00000 0.00000 - C 2.63988 2.70666 0.87900 -0.01304 0.00630 -0.01957 336.14012 -103.15137 703.87877 0.00733 0.00000 0.00000 0.00000 - C 1.69227 3.56784 1.74720 0.04668 0.01067 -0.00146 -543.48476 -526.71423 -1414.38253 -0.00030 0.00000 0.00000 0.00000 - C 2.70710 4.47020 2.60124 -0.08272 0.00025 0.04303 461.00400 -370.06207 536.93930 -0.00240 0.00000 0.00000 0.00000 - C 3.52076 1.86580 1.78387 0.01532 -0.02559 -0.00913 -694.23373 -289.20875 167.16940 0.00467 0.00000 0.00000 0.00000 - C 4.35489 2.74862 2.67585 0.07280 -0.03467 0.03605 -701.17659 638.06990 280.78285 -0.00441 0.00000 0.00000 0.00000 - C 3.45286 0.00250 0.04628 0.03611 0.04534 -0.08035 -788.81128 135.88238 -542.51563 0.00131 0.00000 0.00000 0.00000 - C 4.37324 0.90624 0.87132 0.00743 -0.01129 0.03823 -288.35616 -733.71335 166.02854 -0.00193 0.00000 0.00000 0.00000 -16 -time= 20.000 (fs) Energy= -92.29805 (Hartree) Temperature= 495.605 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07677 3.53788 3.56875 0.01776 -0.03137 0.02923 -559.35214 22.20784 -668.23151 0.00170 0.00000 0.00000 0.00000 - C 0.95747 4.38990 4.56586 0.00935 0.05980 -0.10197 730.02969 -52.08050 926.06067 -0.00344 0.00000 0.00000 0.00000 - C 0.01631 1.76597 1.73839 0.00828 0.00530 0.01110 677.12890 -224.90322 82.37614 0.00660 0.00000 0.00000 0.00000 - C 0.90164 2.62514 2.60867 0.00959 -0.01226 0.04241 -123.05756 -567.49676 -552.28438 0.00540 0.00000 0.00000 0.00000 - C 1.87299 0.00374 1.80789 -0.05323 -0.01087 0.03915 -536.83027 602.14443 -1022.12283 0.00410 0.00000 0.00000 0.00000 - C 2.81306 0.85131 2.70061 -0.04719 0.02647 -0.00402 -112.67619 48.95891 365.53386 -0.00676 0.00000 0.00000 0.00000 - C 1.83322 1.65571 3.59476 -0.03611 0.05643 -0.05467 310.51897 421.19521 -435.24048 -0.01572 0.00000 0.00000 0.00000 - C 2.61894 2.69155 4.41529 0.01878 -0.06859 0.03908 1270.20517 210.47573 458.54118 0.00525 0.00000 0.00000 0.00000 - C 1.78821 1.82435 -0.00421 -0.01943 -0.02839 -0.00019 304.71178 877.31375 922.65299 -0.00093 0.00000 0.00000 0.00000 - C 2.64283 2.70585 0.88550 -0.01550 0.00779 -0.02888 294.88833 -80.79184 650.06540 0.00903 0.00000 0.00000 0.00000 - C 1.68858 3.56281 1.73241 0.04931 0.00915 0.01502 -368.65534 -503.18990 -1478.21938 -0.00039 0.00000 0.00000 0.00000 - C 2.70841 4.46635 2.60864 -0.08832 0.00852 0.03085 130.87848 -384.10165 740.43396 -0.00201 0.00000 0.00000 0.00000 - C 3.51418 1.86171 1.78522 0.02467 -0.02459 -0.00203 -657.88515 -408.97601 135.51722 0.00399 0.00000 0.00000 0.00000 - C 4.35066 2.75380 2.68029 0.07205 -0.03713 0.02717 -422.61149 517.82471 444.38865 -0.00731 0.00000 0.00000 0.00000 - C 3.44618 0.00582 0.03725 0.04275 0.04144 -0.06760 -668.58322 332.71205 -903.59919 0.00356 0.00000 0.00000 0.00000 - C 4.37055 0.89812 0.87466 0.00704 -0.00170 0.02499 -268.70996 -811.29276 334.12769 -0.00308 0.00000 0.00000 0.00000 -16 -time= 21.000 (fs) Energy= -92.29855 (Hartree) Temperature= 534.115 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07168 3.53678 3.56301 0.02502 -0.03118 0.03603 -508.52221 -109.35202 -573.61800 0.00028 0.00000 0.00000 0.00000 - C 0.96548 4.39189 4.57122 -0.00146 0.06237 -0.11408 801.20014 198.25883 535.52607 -0.00301 0.00000 0.00000 0.00000 - C 0.02372 1.76385 1.73972 0.00375 0.00012 0.01778 741.47081 -212.24105 132.92049 0.00644 0.00000 0.00000 0.00000 - C 0.90076 2.61870 2.60470 0.01259 -0.00506 0.04064 -87.83343 -643.87654 -396.95662 0.00564 0.00000 0.00000 0.00000 - C 1.86514 0.00956 1.79888 -0.03785 -0.01987 0.05363 -784.85084 582.31578 -900.93243 0.00610 0.00000 0.00000 0.00000 - C 2.80989 0.85293 2.70426 -0.05295 0.02667 -0.01182 -316.81855 162.88841 364.47573 -0.00467 0.00000 0.00000 0.00000 - C 1.83493 1.66249 3.58792 -0.03708 0.05106 -0.04165 171.49564 677.78868 -684.90997 -0.01577 0.00000 0.00000 0.00000 - C 2.63299 2.69085 4.42173 0.00685 -0.06465 0.02700 1404.58219 -70.11539 643.57229 0.00335 0.00000 0.00000 0.00000 - C 1.79056 1.83230 0.00541 -0.01914 -0.03325 -0.00196 235.90060 795.37599 961.90237 -0.00173 0.00000 0.00000 0.00000 - C 2.64525 2.70533 0.89107 -0.01574 0.00829 -0.03654 242.22727 -51.38489 556.33082 0.01060 0.00000 0.00000 0.00000 - C 1.68682 3.55794 1.71763 0.04961 0.00697 0.03243 -176.26979 -486.32778 -1478.68627 -0.00077 0.00000 0.00000 0.00000 - C 2.70604 4.46271 2.61767 -0.08994 0.01748 0.01586 -236.48435 -364.74881 902.90112 -0.00137 0.00000 0.00000 0.00000 - C 3.50836 1.85641 1.78655 0.03325 -0.02298 0.00552 -582.11791 -530.55655 132.90692 0.00311 0.00000 0.00000 0.00000 - C 4.34930 2.75763 2.68608 0.06861 -0.03833 0.01580 -136.50540 383.40241 578.50074 -0.00989 0.00000 0.00000 0.00000 - C 3.44101 0.01105 0.02497 0.04776 0.03309 -0.04841 -516.91789 522.19057 -1228.17386 0.00583 0.00000 0.00000 0.00000 - C 4.36804 0.88959 0.87920 0.00662 0.00923 0.00905 -250.55625 -853.61764 454.24060 -0.00413 0.00000 0.00000 0.00000 -16 -time= 22.000 (fs) Energy= -92.30046 (Hartree) Temperature= 601.383 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06742 3.53432 3.55854 0.02997 -0.02805 0.03971 -425.90481 -246.19111 -447.24779 -0.00189 0.00000 0.00000 0.00000 - C 0.97380 4.39660 4.57199 -0.01294 0.06224 -0.12105 831.61410 471.07485 77.73475 -0.00225 0.00000 0.00000 0.00000 - C 0.03163 1.76163 1.74186 -0.00223 -0.00549 0.02331 791.19351 -221.40986 214.37116 0.00665 0.00000 0.00000 0.00000 - C 0.90038 2.61175 2.60227 0.01595 0.00263 0.03791 -38.57265 -694.67164 -243.04160 0.00555 0.00000 0.00000 0.00000 - C 1.85534 0.01481 1.79173 -0.02063 -0.02870 0.06554 -980.71037 524.88681 -715.06448 0.00759 0.00000 0.00000 0.00000 - C 2.80434 0.85577 2.70757 -0.05676 0.02490 -0.01873 -555.14890 283.12013 331.32541 -0.00213 0.00000 0.00000 0.00000 - C 1.83516 1.67174 3.57899 -0.03687 0.04402 -0.02638 22.52970 924.65842 -892.09886 -0.01482 0.00000 0.00000 0.00000 - C 2.64797 2.68738 4.42960 -0.00482 -0.05599 0.01285 1497.69217 -346.70791 787.32506 0.00061 0.00000 0.00000 0.00000 - C 1.79222 1.83921 0.01539 -0.01866 -0.03695 -0.00435 165.76807 691.07236 997.69530 -0.00231 0.00000 0.00000 0.00000 - C 2.64712 2.70515 0.89534 -0.01334 0.00750 -0.04167 186.73906 -18.64843 427.37198 0.01214 0.00000 0.00000 0.00000 - C 1.68708 3.55315 1.70354 0.04752 0.00491 0.04951 25.49334 -479.04057 -1408.83800 -0.00146 0.00000 0.00000 0.00000 - C 2.69977 4.45963 2.62778 -0.08760 0.02622 -0.00085 -627.59295 -307.47468 1011.34275 -0.00074 0.00000 0.00000 0.00000 - C 3.50368 1.84989 1.78818 0.04023 -0.02063 0.01247 -468.05871 -651.92664 162.50883 0.00210 0.00000 0.00000 0.00000 - C 4.35077 2.76002 2.69280 0.06301 -0.03808 0.00297 147.45382 238.81876 671.91134 -0.01204 0.00000 0.00000 0.00000 - C 3.43762 0.01791 0.01008 0.05119 0.02078 -0.02410 -338.52873 685.97515 -1488.73521 0.00804 0.00000 0.00000 0.00000 - C 4.36570 0.88105 0.88434 0.00609 0.02075 -0.00809 -233.96664 -853.53563 513.43936 -0.00503 0.00000 0.00000 0.00000 -16 -time= 23.000 (fs) Energy= -92.30332 (Hartree) Temperature= 693.634 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06423 3.53055 3.55553 0.03212 -0.02174 0.03972 -319.35687 -376.68203 -300.21527 -0.00484 0.00000 0.00000 0.00000 - C 0.98196 4.40417 4.56769 -0.02395 0.05822 -0.12140 816.41319 756.95594 -430.70843 -0.00134 0.00000 0.00000 0.00000 - C 0.03983 1.75908 1.74510 -0.00936 -0.01091 0.02673 819.41152 -255.22336 323.48907 0.00731 0.00000 0.00000 0.00000 - C 0.90065 2.60458 2.60133 0.01920 0.01055 0.03454 27.09004 -716.62619 -93.89370 0.00511 0.00000 0.00000 0.00000 - C 1.84419 0.01909 1.78702 -0.00336 -0.03596 0.07332 -1114.77272 428.38424 -471.44518 0.00834 0.00000 0.00000 0.00000 - C 2.79612 0.85979 2.71025 -0.05790 0.02076 -0.02395 -821.89331 402.01040 268.08365 0.00085 0.00000 0.00000 0.00000 - C 1.83383 1.68329 3.56853 -0.03512 0.03550 -0.00971 -132.49674 1155.00594 -1046.01334 -0.01281 0.00000 0.00000 0.00000 - C 2.66345 2.68138 4.43840 -0.01595 -0.04354 -0.00208 1548.60999 -600.24457 879.48149 -0.00253 0.00000 0.00000 0.00000 - C 1.79317 1.84489 0.02566 -0.01810 -0.03912 -0.00781 94.65960 567.56765 1027.04072 -0.00258 0.00000 0.00000 0.00000 - C 2.64851 2.70527 0.89806 -0.00815 0.00524 -0.04343 139.12783 12.19556 271.58140 0.01366 0.00000 0.00000 0.00000 - C 1.68935 3.54834 1.69088 0.04286 0.00374 0.06482 227.81981 -481.10530 -1266.12533 -0.00244 0.00000 0.00000 0.00000 - C 2.68948 4.45752 2.63834 -0.08140 0.03372 -0.01780 -1028.32414 -211.12715 1056.16827 -0.00031 0.00000 0.00000 0.00000 - C 3.50048 1.84218 1.79041 0.04497 -0.01749 0.01781 -320.07744 -770.31808 223.30328 0.00102 0.00000 0.00000 0.00000 - C 4.35498 2.76091 2.69996 0.05571 -0.03659 -0.01033 421.16086 88.99947 716.73779 -0.01367 0.00000 0.00000 0.00000 - C 3.43624 0.02597 -0.00654 0.05307 0.00587 0.00317 -138.00658 806.59863 -1661.39136 0.00989 0.00000 0.00000 0.00000 - C 4.36351 0.87299 0.88938 0.00579 0.03192 -0.02485 -219.36505 -806.39116 503.90693 -0.00566 0.00000 0.00000 0.00000 -16 -time= 24.000 (fs) Energy= -92.30669 (Hartree) Temperature= 807.232 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06224 3.52568 3.55407 0.03149 -0.01244 0.03579 -199.09586 -487.36508 -146.38005 -0.00846 0.00000 0.00000 0.00000 - C 0.98951 4.41457 4.55803 -0.03336 0.04919 -0.11382 754.98229 1040.78409 -965.85174 -0.00055 0.00000 0.00000 0.00000 - C 0.04803 1.75594 1.74963 -0.01719 -0.01537 0.02737 819.93258 -314.03391 452.97846 0.00839 0.00000 0.00000 0.00000 - C 0.90175 2.59751 2.60181 0.02171 0.01834 0.03073 109.62020 -707.24451 48.12446 0.00446 0.00000 0.00000 0.00000 - C 1.83235 0.02206 1.78518 0.01237 -0.04014 0.07557 -1183.93175 297.06624 -183.69482 0.00817 0.00000 0.00000 0.00000 - C 2.78505 0.86488 2.71205 -0.05602 0.01426 -0.02694 -1107.69798 509.68429 180.15031 0.00423 0.00000 0.00000 0.00000 - C 1.83095 1.69691 3.55715 -0.03177 0.02561 0.00768 -287.89962 1362.16184 -1138.24771 -0.00990 0.00000 0.00000 0.00000 - C 2.67902 2.67323 4.44754 -0.02603 -0.02866 -0.01618 1557.09503 -814.23559 914.25354 -0.00546 0.00000 0.00000 0.00000 - C 1.79339 1.84919 0.03610 -0.01758 -0.03931 -0.01275 22.50982 429.73013 1044.80557 -0.00253 0.00000 0.00000 0.00000 - C 2.64963 2.70562 0.89907 -0.00050 0.00145 -0.04133 111.32584 34.92945 101.27723 0.01508 0.00000 0.00000 0.00000 - C 1.69356 3.54345 1.68034 0.03575 0.00414 0.07703 420.47173 -488.97406 -1053.45878 -0.00363 0.00000 0.00000 0.00000 - C 2.67525 4.45673 2.64867 -0.07129 0.03875 -0.03331 -1423.82617 -78.71817 1033.01674 -0.00041 0.00000 0.00000 0.00000 - C 3.49903 1.83336 1.79351 0.04712 -0.01354 0.02089 -145.42449 -882.32402 310.07216 -0.00009 0.00000 0.00000 0.00000 - C 4.36176 2.76029 2.70705 0.04697 -0.03399 -0.02291 677.76857 -61.67523 708.55380 -0.01464 0.00000 0.00000 0.00000 - C 3.43704 0.03468 -0.02383 0.05319 -0.00991 0.03062 79.91419 871.09889 -1729.33224 0.01129 0.00000 0.00000 0.00000 - C 4.36145 0.86588 0.89361 0.00603 0.04172 -0.03963 -205.74439 -710.88435 423.73307 -0.00596 0.00000 0.00000 0.00000 -16 -time= 25.000 (fs) Energy= -92.31003 (Hartree) Temperature= 937.786 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06148 3.52003 3.55405 0.02816 -0.00078 0.02834 -75.84398 -564.56603 -1.72048 -0.01243 0.00000 0.00000 0.00000 - C 0.99602 4.42759 4.54306 -0.04060 0.03451 -0.09754 651.25226 1301.46175 -1496.37968 -0.00024 0.00000 0.00000 0.00000 - C 0.05591 1.75199 1.75555 -0.02525 -0.01828 0.02472 787.98051 -394.95373 592.00514 0.00990 0.00000 0.00000 0.00000 - C 0.90381 2.59086 2.60362 0.02294 0.02590 0.02658 206.91541 -665.03517 181.10587 0.00363 0.00000 0.00000 0.00000 - C 1.82044 0.02348 1.78646 0.02551 -0.04029 0.07119 -1191.15153 141.82866 127.67822 0.00731 0.00000 0.00000 0.00000 - C 2.77104 0.87084 2.71280 -0.05101 0.00574 -0.02756 -1400.92393 595.66702 75.32366 0.00785 0.00000 0.00000 0.00000 - C 1.82658 1.71230 3.54553 -0.02679 0.01440 0.02508 -437.24009 1539.02701 -1162.47324 -0.00638 0.00000 0.00000 0.00000 - C 2.69427 2.66347 4.45646 -0.03484 -0.01260 -0.02815 1524.63942 -976.57203 891.84050 -0.00778 0.00000 0.00000 0.00000 - C 1.79288 1.85203 0.04654 -0.01679 -0.03698 -0.01968 -51.08570 284.65999 1043.48870 -0.00215 0.00000 0.00000 0.00000 - C 2.65077 2.70605 0.89838 0.00896 -0.00352 -0.03513 114.56134 42.79597 -68.48024 0.01623 0.00000 0.00000 0.00000 - C 1.69949 3.53849 1.67255 0.02630 0.00643 0.08500 592.83391 -496.00528 -779.51088 -0.00488 0.00000 0.00000 0.00000 - C 2.65727 4.45755 2.65811 -0.05712 0.04019 -0.04554 -1797.66168 81.53226 943.99298 -0.00133 0.00000 0.00000 0.00000 - C 3.49949 1.82352 1.79765 0.04655 -0.00895 0.02118 46.74726 -984.01749 414.48219 -0.00114 0.00000 0.00000 0.00000 - C 4.37087 2.75821 2.71352 0.03701 -0.03054 -0.03359 910.60369 -208.84053 647.32132 -0.01496 0.00000 0.00000 0.00000 - C 3.44013 0.04341 -0.04069 0.05100 -0.02460 0.05531 309.13684 872.77699 -1685.99958 0.01238 0.00000 0.00000 0.00000 - C 4.35955 0.86018 0.89639 0.00720 0.04935 -0.05098 -190.76373 -569.75938 277.32552 -0.00600 0.00000 0.00000 0.00000 -16 -time= 26.000 (fs) Energy= -92.31244 (Hartree) Temperature= 1076.647 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06187 3.51407 3.55524 0.02266 0.01230 0.01793 39.37033 -596.38342 118.53967 -0.01629 0.00000 0.00000 0.00000 - C 1.00114 4.44272 4.52321 -0.04574 0.01426 -0.07266 511.71349 1513.52071 -1985.26149 -0.00049 0.00000 0.00000 0.00000 - C 0.06311 1.74707 1.76282 -0.03311 -0.01905 0.01870 720.41788 -492.37651 726.90341 0.01162 0.00000 0.00000 0.00000 - C 0.90696 2.58497 2.60666 0.02223 0.03312 0.02199 314.30110 -588.84388 303.11426 0.00275 0.00000 0.00000 0.00000 - C 1.80900 0.02326 1.79082 0.03573 -0.03636 0.05999 -1143.52761 -21.77723 436.12754 0.00614 0.00000 0.00000 0.00000 - C 2.75415 0.87734 2.71243 -0.04310 -0.00412 -0.02577 -1688.24487 650.09233 -37.49228 0.01143 0.00000 0.00000 0.00000 - C 1.82085 1.72908 3.53438 -0.02036 0.00202 0.04160 -573.22842 1677.81059 -1114.67869 -0.00252 0.00000 0.00000 0.00000 - C 2.70881 2.65268 4.46464 -0.04199 0.00348 -0.03693 1453.65389 -1079.32479 817.76667 -0.00944 0.00000 0.00000 0.00000 - C 1.79163 1.85345 0.05667 -0.01534 -0.03152 -0.02895 -125.17773 142.29034 1012.99364 -0.00124 0.00000 0.00000 0.00000 - C 2.65235 2.70635 0.89618 0.01927 -0.00916 -0.02512 158.01991 30.02308 -220.65495 0.01693 0.00000 0.00000 0.00000 - C 1.70683 3.53355 1.66797 0.01509 0.01057 0.08791 733.94092 -493.81906 -458.38221 -0.00622 0.00000 0.00000 0.00000 - C 2.63596 4.46011 2.66610 -0.03881 0.03719 -0.05322 -2130.94076 256.04279 798.83937 -0.00329 0.00000 0.00000 0.00000 - C 3.50195 1.81280 1.80291 0.04346 -0.00380 0.01859 246.11735 -1071.67306 525.40382 -0.00206 0.00000 0.00000 0.00000 - C 4.38200 2.75472 2.71890 0.02600 -0.02645 -0.04139 1113.18170 -348.84915 537.85402 -0.01493 0.00000 0.00000 0.00000 - C 3.44554 0.05154 -0.05605 0.04605 -0.03658 0.07488 540.60150 812.60502 -1536.50190 0.01337 0.00000 0.00000 0.00000 - C 4.35784 0.85629 0.89714 0.00969 0.05411 -0.05796 -170.19866 -389.33774 75.42912 -0.00577 0.00000 0.00000 0.00000 -16 -time= 27.000 (fs) Energy= -92.31262 (Hartree) Temperature= 1208.034 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06324 3.50833 3.55724 0.01559 0.02548 0.00563 136.93923 -574.17281 200.57298 -0.01951 0.00000 0.00000 0.00000 - C 1.00457 4.45922 4.49928 -0.04988 -0.01064 -0.04048 343.09146 1649.93648 -2392.75853 -0.00067 0.00000 0.00000 0.00000 - C 0.06927 1.74109 1.77124 -0.04027 -0.01738 0.00959 615.79786 -597.85049 842.74284 0.01288 0.00000 0.00000 0.00000 - C 0.91120 2.58019 2.61077 0.01910 0.03994 0.01694 423.83422 -478.01655 411.63994 0.00197 0.00000 0.00000 0.00000 - C 1.79850 0.02149 1.79794 0.04349 -0.02926 0.04264 -1049.93094 -176.99240 712.39108 0.00477 0.00000 0.00000 0.00000 - C 2.73459 0.88399 2.71094 -0.03264 -0.01427 -0.02178 -1956.12802 665.24802 -148.50296 0.01451 0.00000 0.00000 0.00000 - C 1.81396 1.74678 3.52444 -0.01280 -0.01100 0.05630 -688.74695 1770.60152 -994.19416 0.00158 0.00000 0.00000 0.00000 - C 2.72229 2.64149 4.47166 -0.04697 0.01868 -0.04201 1348.18313 -1118.74131 702.38766 -0.01049 0.00000 0.00000 0.00000 - C 1.78966 1.85361 0.06608 -0.01265 -0.02258 -0.04052 -196.95151 15.82373 941.24919 0.00008 0.00000 0.00000 0.00000 - C 2.65482 2.70627 0.89280 0.02905 -0.01476 -0.01190 247.15169 -7.29462 -338.08172 0.01710 0.00000 0.00000 0.00000 - C 1.71517 3.52882 1.66688 0.00289 0.01601 0.08542 834.29240 -473.83122 -108.67387 -0.00732 0.00000 0.00000 0.00000 - C 2.61193 4.46437 2.67224 -0.01657 0.02959 -0.05584 -2402.85744 426.52477 613.46457 -0.00634 0.00000 0.00000 0.00000 - C 3.50638 1.80139 1.80921 0.03818 0.00162 0.01336 442.19496 -1141.57739 630.68391 -0.00286 0.00000 0.00000 0.00000 - C 4.39479 2.74993 2.72280 0.01408 -0.02202 -0.04552 1278.79846 -478.44805 389.53982 -0.01451 0.00000 0.00000 0.00000 - C 3.45316 0.05852 -0.06901 0.03786 -0.04497 0.08806 762.46901 698.35110 -1296.14472 0.01427 0.00000 0.00000 0.00000 - C 4.35646 0.85449 0.89548 0.01351 0.05571 -0.06005 -138.13758 -179.56078 -166.31603 -0.00545 0.00000 0.00000 0.00000 -16 -time= 28.000 (fs) Energy= -92.30924 (Hartree) Temperature= 1310.194 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06534 3.50338 3.55959 0.00756 0.03752 -0.00733 209.20703 -494.55527 234.33079 -0.02184 0.00000 0.00000 0.00000 - C 1.00605 4.47608 4.47246 -0.05411 -0.03825 -0.00337 148.13825 1686.08468 -2682.00229 -0.00048 0.00000 0.00000 0.00000 - C 0.07402 1.73408 1.78049 -0.04634 -0.01330 -0.00177 475.00017 -700.96947 924.91065 0.01311 0.00000 0.00000 0.00000 - C 0.91645 2.57687 2.61581 0.01327 0.04625 0.01142 525.09793 -332.39966 503.72896 0.00165 0.00000 0.00000 0.00000 - C 1.78932 0.01840 1.80723 0.04932 -0.02060 0.02082 -917.90594 -309.70117 928.12549 0.00363 0.00000 0.00000 0.00000 - C 2.71268 0.89037 2.70846 -0.02005 -0.02360 -0.01589 -2191.22298 637.50436 -248.05950 0.01695 0.00000 0.00000 0.00000 - C 1.80619 1.76489 3.51639 -0.00460 -0.02418 0.06848 -777.41920 1811.15166 -804.61002 0.00577 0.00000 0.00000 0.00000 - C 2.73444 2.63054 4.47725 -0.04958 0.03222 -0.04315 1215.07859 -1094.72491 559.05208 -0.01107 0.00000 0.00000 0.00000 - C 1.78705 1.85282 0.07424 -0.00831 -0.01027 -0.05382 -260.76740 -79.07036 815.99666 0.00170 0.00000 0.00000 0.00000 - C 2.65864 2.70557 0.88875 0.03731 -0.01963 0.00344 381.87464 -70.23033 -405.11467 0.01664 0.00000 0.00000 0.00000 - C 1.72404 3.52452 1.66936 -0.00910 0.02179 0.07760 887.10837 -429.36187 247.89398 -0.00809 0.00000 0.00000 0.00000 - C 2.58601 4.47010 2.67631 0.00858 0.01810 -0.05372 -2591.89158 572.82716 407.15215 -0.01037 0.00000 0.00000 0.00000 - C 3.51263 1.78948 1.81640 0.03110 0.00709 0.00587 625.17094 -1190.98124 718.36558 -0.00393 0.00000 0.00000 0.00000 - C 4.40880 2.74398 2.72495 0.00156 -0.01735 -0.04570 1400.87713 -595.32740 215.92474 -0.01374 0.00000 0.00000 0.00000 - C 3.46276 0.06394 -0.07888 0.02665 -0.04976 0.09451 959.86038 542.19348 -986.85486 0.01516 0.00000 0.00000 0.00000 - C 4.35558 0.85497 0.89119 0.01849 0.05425 -0.05713 -88.20632 47.56036 -428.83976 -0.00509 0.00000 0.00000 0.00000 -16 -time= 29.000 (fs) Energy= -92.30153 (Hartree) Temperature= 1362.614 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06784 3.49979 3.56173 -0.00086 0.04716 -0.01963 250.76278 -359.44640 214.41251 -0.02312 0.00000 0.00000 0.00000 - C 1.00531 4.49213 4.44422 -0.05895 -0.06590 0.03506 -74.32769 1604.66942 -2824.51380 0.00018 0.00000 0.00000 0.00000 - C 0.07703 1.72617 1.79011 -0.05082 -0.00713 -0.01417 301.07857 -790.82839 961.57363 0.01183 0.00000 0.00000 0.00000 - C 0.92251 2.57534 2.62157 0.00485 0.05191 0.00546 605.89717 -152.58345 576.06561 0.00212 0.00000 0.00000 0.00000 - C 1.78179 0.01428 1.81783 0.05356 -0.01209 -0.00350 -753.44721 -411.79104 1060.53539 0.00324 0.00000 0.00000 0.00000 - C 2.68887 0.89605 2.70519 -0.00574 -0.03113 -0.00856 -2381.27992 568.01561 -327.25051 0.01830 0.00000 0.00000 0.00000 - C 1.79784 1.78285 3.51086 0.00398 -0.03701 0.07761 -834.52444 1795.27730 -553.25158 0.00990 0.00000 0.00000 0.00000 - C 2.74507 2.62043 4.48128 -0.04984 0.04364 -0.04075 1062.78767 -1010.71224 403.04011 -0.01137 0.00000 0.00000 0.00000 - C 1.78396 1.85156 0.08051 -0.00218 0.00450 -0.06766 -308.88742 -126.40406 627.09506 0.00387 0.00000 0.00000 0.00000 - C 2.66422 2.70400 0.88465 0.04302 -0.02314 0.01958 557.62933 -156.77918 -409.96208 0.01537 0.00000 0.00000 0.00000 - C 1.73295 3.52095 1.67524 -0.01981 0.02696 0.06507 890.52828 -357.70311 588.18511 -0.00849 0.00000 0.00000 0.00000 - C 2.55921 4.47687 2.67830 0.03497 0.00430 -0.04785 -2679.90293 676.77493 199.11354 -0.01471 0.00000 0.00000 0.00000 - C 3.52049 1.77730 1.82417 0.02280 0.01241 -0.00324 786.23447 -1217.94780 777.47769 -0.00544 0.00000 0.00000 0.00000 - C 4.42353 2.73701 2.72528 -0.01101 -0.01251 -0.04207 1473.96227 -697.31651 32.72505 -0.01290 0.00000 0.00000 0.00000 - C 3.47394 0.06752 -0.08522 0.01331 -0.05155 0.09483 1118.11406 357.37003 -633.97681 0.01574 0.00000 0.00000 0.00000 - C 4.35543 0.85776 0.88428 0.02411 0.05000 -0.04961 -14.62500 279.40487 -691.26892 -0.00453 0.00000 0.00000 0.00000 -16 -time= 30.000 (fs) Energy= -92.28995 (Hartree) Temperature= 1356.521 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07043 3.49802 3.56314 -0.00944 0.05371 -0.03027 258.32567 -176.63077 141.12052 -0.02322 0.00000 0.00000 0.00000 - C 1.00203 4.50613 4.41615 -0.06383 -0.09066 0.07101 -327.45785 1399.77181 -2806.60555 0.00155 0.00000 0.00000 0.00000 - C 0.07803 1.71760 1.79957 -0.05344 0.00039 -0.02623 99.63887 -857.57935 945.80471 0.00886 0.00000 0.00000 0.00000 - C 0.92905 2.57594 2.62783 -0.00565 0.05655 -0.00064 653.99470 59.84014 625.57498 0.00316 0.00000 0.00000 0.00000 - C 1.77617 0.00946 1.82878 0.05611 -0.00500 -0.02823 -561.98349 -482.02851 1094.48433 0.00358 0.00000 0.00000 0.00000 - C 2.66371 0.90067 2.70141 0.00970 -0.03604 -0.00040 -2515.72267 462.43605 -378.68356 0.01829 0.00000 0.00000 0.00000 - C 1.78928 1.80006 3.50835 0.01239 -0.04882 0.08325 -856.52654 1721.40936 -250.62054 0.01373 0.00000 0.00000 0.00000 - C 2.75407 2.61171 4.48377 -0.04805 0.05265 -0.03543 900.59241 -872.81370 249.08804 -0.01132 0.00000 0.00000 0.00000 - C 1.78064 1.85042 0.08421 0.00507 0.01984 -0.07983 -332.72737 -113.32709 369.66582 0.00654 0.00000 0.00000 0.00000 - C 2.67187 2.70138 0.88118 0.04572 -0.02476 0.03503 764.93229 -261.98348 -346.20623 0.01339 0.00000 0.00000 0.00000 - C 1.74142 3.51834 1.68414 -0.02828 0.03058 0.04873 847.41318 -260.26949 890.36658 -0.00818 0.00000 0.00000 0.00000 - C 2.53266 4.48413 2.67836 0.06055 -0.00988 -0.03962 -2655.89108 726.03858 5.76198 -0.01898 0.00000 0.00000 0.00000 - C 3.52968 1.76508 1.83217 0.01374 0.01725 -0.01314 918.55081 -1221.73962 799.47649 -0.00739 0.00000 0.00000 0.00000 - C 4.43848 2.72918 2.72384 -0.02298 -0.00745 -0.03529 1494.98399 -782.48992 -143.85223 -0.01160 0.00000 0.00000 0.00000 - C 3.48620 0.06907 -0.08785 -0.00081 -0.05114 0.08978 1225.58119 155.70484 -262.25792 0.01559 0.00000 0.00000 0.00000 - C 4.35630 0.86280 0.87495 0.02976 0.04354 -0.03802 86.29589 503.66114 -933.11743 -0.00401 0.00000 0.00000 0.00000 -16 -time= 31.000 (fs) Energy= -92.27634 (Hartree) Temperature= 1302.564 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07272 3.49845 3.56334 -0.01799 0.05669 -0.03830 229.75833 42.30380 19.28952 -0.02208 0.00000 0.00000 0.00000 - C 0.99591 4.51691 4.38984 -0.06714 -0.10978 0.10107 -611.93395 1078.60091 -2631.39673 0.00346 0.00000 0.00000 0.00000 - C 0.07681 1.70865 1.80833 -0.05402 0.00854 -0.03668 -121.94793 -894.24821 876.78727 0.00437 0.00000 0.00000 0.00000 - C 0.93564 2.57895 2.63433 -0.01730 0.05972 -0.00651 659.02014 301.31295 650.46616 0.00464 0.00000 0.00000 0.00000 - C 1.77267 0.00421 1.83901 0.05658 -0.00015 -0.05171 -349.95203 -524.77900 1023.63675 0.00462 0.00000 0.00000 0.00000 - C 2.63785 0.90398 2.69743 0.02581 -0.03788 0.00805 -2586.68197 330.46315 -397.39061 0.01701 0.00000 0.00000 0.00000 - C 1.78085 1.81597 3.50925 0.02008 -0.05905 0.08487 -842.38669 1591.36325 89.91581 0.01697 0.00000 0.00000 0.00000 - C 2.76145 2.60481 4.48487 -0.04471 0.05913 -0.02791 737.37312 -689.26464 110.22383 -0.01082 0.00000 0.00000 0.00000 - C 1.77738 1.85008 0.08469 0.01208 0.03308 -0.08782 -326.23871 -34.70578 48.53128 0.00891 0.00000 0.00000 0.00000 - C 2.68179 2.69760 0.87905 0.04536 -0.02429 0.04821 992.00252 -378.46313 -213.72513 0.01087 0.00000 0.00000 0.00000 - C 1.74907 3.51691 1.69550 -0.03379 0.03212 0.02982 765.42528 -142.78615 1135.68154 -0.00724 0.00000 0.00000 0.00000 - C 2.50748 4.49129 2.67674 0.08376 -0.02281 -0.03027 -2518.12857 716.36306 -161.61601 -0.02200 0.00000 0.00000 0.00000 - C 3.53985 1.75305 1.83996 0.00454 0.02148 -0.02291 1017.31109 -1203.33694 779.28359 -0.00987 0.00000 0.00000 0.00000 - C 4.45313 2.72069 2.72085 -0.03372 -0.00198 -0.02645 1464.13256 -848.93964 -299.57131 -0.00939 0.00000 0.00000 0.00000 - C 3.49896 0.06854 -0.08679 -0.01440 -0.04925 0.08040 1276.47793 -53.72480 105.33994 0.01435 0.00000 0.00000 0.00000 - C 4.35845 0.86990 0.86359 0.03470 0.03531 -0.02333 215.76888 709.84116 -1135.45590 -0.00380 0.00000 0.00000 0.00000 -16 -time= 32.000 (fs) Energy= -92.26331 (Hartree) Temperature= 1229.207 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07436 3.50128 3.56192 -0.02643 0.05596 -0.04304 163.71653 283.31789 -141.77966 -0.01997 0.00000 0.00000 0.00000 - C 0.98670 4.52353 4.36666 -0.06661 -0.12080 0.12273 -921.78831 661.12701 -2317.86549 0.00520 0.00000 0.00000 0.00000 - C 0.07325 1.69969 1.81593 -0.05266 0.01665 -0.04468 -355.32514 -896.87235 759.45776 -0.00136 0.00000 0.00000 0.00000 - C 0.94178 2.58462 2.64084 -0.02888 0.06082 -0.01157 614.36159 566.28643 650.80050 0.00665 0.00000 0.00000 0.00000 - C 1.77141 -0.00127 1.84750 0.05433 0.00221 -0.07249 -125.98283 -548.23167 849.12362 0.00624 0.00000 0.00000 0.00000 - C 2.61196 0.90582 2.69362 0.04232 -0.03665 0.01619 -2588.92517 184.44623 -380.61648 0.01445 0.00000 0.00000 0.00000 - C 1.77291 1.83008 3.51377 0.02634 -0.06684 0.08198 -793.78532 1410.19852 452.08599 0.01936 0.00000 0.00000 0.00000 - C 2.76725 2.60012 4.48484 -0.04038 0.06304 -0.01890 580.29990 -469.40341 -3.06897 -0.00967 0.00000 0.00000 0.00000 - C 1.77448 1.85111 0.08149 0.01710 0.04118 -0.08908 -289.20481 103.29700 -320.41658 0.01067 0.00000 0.00000 0.00000 - C 2.69405 2.69262 0.87885 0.04214 -0.02167 0.05775 1226.30914 -497.57165 -19.46529 0.00799 0.00000 0.00000 0.00000 - C 1.75563 3.51678 1.70860 -0.03623 0.03143 0.00978 655.69439 -13.50856 1310.34828 -0.00560 0.00000 0.00000 0.00000 - C 2.48475 4.49780 2.67377 0.10361 -0.03316 -0.02059 -2272.63589 650.61403 -296.54289 -0.02311 0.00000 0.00000 0.00000 - C 3.55065 1.74140 1.84712 -0.00433 0.02491 -0.03176 1080.26657 -1164.62555 715.91479 -0.01263 0.00000 0.00000 0.00000 - C 4.46697 2.71175 2.71660 -0.04274 0.00422 -0.01691 1384.74554 -894.05079 -424.29573 -0.00603 0.00000 0.00000 0.00000 - C 3.51167 0.06589 -0.08230 -0.02645 -0.04635 0.06774 1270.59273 -264.27599 449.29718 0.01177 0.00000 0.00000 0.00000 - C 4.36217 0.87879 0.85076 0.03822 0.02579 -0.00647 371.66106 889.25286 -1282.97704 -0.00394 0.00000 0.00000 0.00000 -16 -time= 33.000 (fs) Energy= -92.25330 (Hartree) Temperature= 1172.528 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07495 3.50659 3.55862 -0.03448 0.05165 -0.04423 59.20478 531.23112 -329.59347 -0.01709 0.00000 0.00000 0.00000 - C 0.97428 4.52531 4.34769 -0.06053 -0.12194 0.13454 -1241.42821 178.71999 -1897.17318 0.00609 0.00000 0.00000 0.00000 - C 0.06733 1.69104 1.82195 -0.04937 0.02410 -0.04969 -592.33398 -864.36910 602.50056 -0.00737 0.00000 0.00000 0.00000 - C 0.94696 2.59308 2.64713 -0.03912 0.05907 -0.01511 518.39956 846.57617 629.08433 0.00904 0.00000 0.00000 0.00000 - C 1.77239 -0.00689 1.85329 0.04882 0.00235 -0.08926 98.22670 -562.08975 578.54455 0.00813 0.00000 0.00000 0.00000 - C 2.58677 0.90619 2.69034 0.05860 -0.03265 0.02345 -2518.66587 37.28773 -328.40902 0.01069 0.00000 0.00000 0.00000 - C 1.76576 1.84195 3.52194 0.03052 -0.07113 0.07417 -715.69005 1186.98530 816.91912 0.02037 0.00000 0.00000 0.00000 - C 2.77159 2.59789 4.48401 -0.03574 0.06438 -0.00909 434.34009 -223.19063 -83.14829 -0.00793 0.00000 0.00000 0.00000 - C 1.77219 1.85392 0.07439 0.01882 0.04180 -0.08216 -228.97224 281.28106 -710.03841 0.01162 0.00000 0.00000 0.00000 - C 2.70861 2.68652 0.88109 0.03636 -0.01709 0.06253 1455.76319 -610.10400 223.31846 0.00498 0.00000 0.00000 0.00000 - C 1.76094 3.51796 1.72267 -0.03563 0.02868 -0.01005 530.40631 118.38441 1406.38350 -0.00326 0.00000 0.00000 0.00000 - C 2.46545 4.50318 2.66981 0.11972 -0.04041 -0.01115 -1930.37773 537.70485 -396.06452 -0.02243 0.00000 0.00000 0.00000 - C 3.56173 1.73032 1.85324 -0.01241 0.02772 -0.03907 1107.45528 -1108.50709 611.68341 -0.01512 0.00000 0.00000 0.00000 - C 4.47960 2.70261 2.71147 -0.04988 0.01117 -0.00818 1262.55136 -913.92794 -513.65664 -0.00172 0.00000 0.00000 0.00000 - C 3.52379 0.06118 -0.07476 -0.03607 -0.04246 0.05277 1212.36869 -471.19927 753.90044 0.00818 0.00000 0.00000 0.00000 - C 4.36766 0.88914 0.83712 0.03975 0.01520 0.01161 548.75212 1035.21716 -1364.25085 -0.00417 0.00000 0.00000 0.00000 -16 -time= 34.000 (fs) Energy= -92.24765 (Hartree) Temperature= 1162.192 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07412 3.51430 3.55332 -0.04184 0.04408 -0.04163 -83.67316 770.87767 -530.04388 -0.01382 0.00000 0.00000 0.00000 - C 0.95881 4.52203 4.33361 -0.04844 -0.11298 0.13670 -1547.66224 -328.59108 -1407.74325 0.00567 0.00000 0.00000 0.00000 - C 0.05908 1.68306 1.82613 -0.04444 0.03057 -0.05163 -824.82589 -798.33235 417.30938 -0.01286 0.00000 0.00000 0.00000 - C 0.95071 2.60439 2.65304 -0.04708 0.05398 -0.01680 374.80178 1130.50758 590.90278 0.01144 0.00000 0.00000 0.00000 - C 1.77548 -0.01265 1.85554 0.04007 0.00090 -0.10114 308.42018 -575.38214 225.39258 0.01013 0.00000 0.00000 0.00000 - C 2.56302 0.90520 2.68791 0.07409 -0.02662 0.02914 -2374.72377 -99.03991 -243.23134 0.00633 0.00000 0.00000 0.00000 - C 1.75960 1.85130 3.53358 0.03240 -0.07093 0.06142 -616.13718 935.49752 1163.15898 0.01988 0.00000 0.00000 0.00000 - C 2.77461 2.59828 4.48276 -0.03129 0.06312 0.00093 301.53574 39.16940 -125.22286 -0.00587 0.00000 0.00000 0.00000 - C 1.77061 1.85861 0.06353 0.01717 0.03419 -0.06705 -158.81274 469.11232 -1086.14895 0.01197 0.00000 0.00000 0.00000 - C 2.72530 2.67945 0.88605 0.02813 -0.01079 0.06187 1669.16827 -707.37990 496.05130 0.00203 0.00000 0.00000 0.00000 - C 1.76496 3.52040 1.73688 -0.03241 0.02428 -0.02849 402.04452 244.13607 1421.47002 -0.00054 0.00000 0.00000 0.00000 - C 2.45040 4.50707 2.66522 0.13161 -0.04449 -0.00226 -1504.35331 389.16658 -459.67228 -0.02030 0.00000 0.00000 0.00000 - C 3.57273 1.71994 1.85795 -0.01955 0.03004 -0.04456 1100.77267 -1037.21584 471.68627 -0.01725 0.00000 0.00000 0.00000 - C 4.49064 2.69357 2.70577 -0.05521 0.01874 -0.00156 1104.11649 -904.46981 -569.55833 0.00329 0.00000 0.00000 0.00000 - C 3.53489 0.05448 -0.06469 -0.04258 -0.03742 0.03628 1110.15238 -669.84163 1007.26064 0.00409 0.00000 0.00000 0.00000 - C 4.37505 0.90056 0.82340 0.03876 0.00345 0.02982 739.17624 1141.78551 -1371.61107 -0.00419 0.00000 0.00000 0.00000 -16 -time= 35.000 (fs) Energy= -92.24610 (Hartree) Temperature= 1209.835 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07148 3.52418 3.54605 -0.04801 0.03375 -0.03544 -263.36356 987.82662 -727.27906 -0.01023 0.00000 0.00000 0.00000 - C 0.94066 4.51384 4.32473 -0.03125 -0.09546 0.13092 -1814.19868 -818.38796 -888.17487 0.00386 0.00000 0.00000 0.00000 - C 0.04863 1.67604 1.82829 -0.03799 0.03589 -0.05071 -1045.36041 -701.59265 216.09891 -0.01728 0.00000 0.00000 0.00000 - C 0.95263 2.61843 2.65847 -0.05205 0.04529 -0.01665 191.49153 1403.72795 543.56828 0.01320 0.00000 0.00000 0.00000 - C 1.78038 -0.01860 1.85362 0.02846 -0.00106 -0.10736 490.03548 -594.81343 -192.39847 0.01216 0.00000 0.00000 0.00000 - C 2.54145 0.90305 2.68660 0.08811 -0.01950 0.03264 -2157.75993 -215.35359 -130.40814 0.00133 0.00000 0.00000 0.00000 - C 1.75455 1.85804 3.54826 0.03242 -0.06569 0.04405 -504.14372 674.00827 1468.82775 0.01853 0.00000 0.00000 0.00000 - C 2.77643 2.60135 4.48149 -0.02753 0.05914 0.01057 181.86449 306.93028 -126.62314 -0.00383 0.00000 0.00000 0.00000 - C 1.76968 1.86494 0.04940 0.01356 0.01941 -0.04525 -92.61873 632.17646 -1412.99660 0.01231 0.00000 0.00000 0.00000 - C 2.74385 2.67164 0.89381 0.01758 -0.00323 0.05571 1855.24948 -781.42757 776.72769 -0.00089 0.00000 0.00000 0.00000 - C 1.76777 3.52397 1.75046 -0.02710 0.01904 -0.04445 281.70679 356.32567 1358.32313 0.00225 0.00000 0.00000 0.00000 - C 2.44030 4.50924 2.66034 0.13899 -0.04567 0.00593 -1009.70111 217.16926 -488.00119 -0.01720 0.00000 0.00000 0.00000 - C 3.58336 1.71042 1.86098 -0.02556 0.03218 -0.04783 1062.84205 -952.33435 302.47021 -0.01878 0.00000 0.00000 0.00000 - C 4.49980 2.68495 2.69978 -0.05900 0.02635 0.00222 915.91593 -861.89476 -599.37317 0.00848 0.00000 0.00000 0.00000 - C 3.54465 0.04594 -0.05268 -0.04574 -0.03087 0.01913 975.44014 -854.69444 1200.61827 -0.00002 0.00000 0.00000 0.00000 - C 4.38438 0.91258 0.81039 0.03480 -0.00957 0.04758 932.60024 1202.33425 -1301.37959 -0.00388 0.00000 0.00000 0.00000 -16 -time= 36.000 (fs) Energy= -92.24709 (Hartree) Temperature= 1306.100 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06672 3.53587 3.53699 -0.05251 0.02137 -0.02606 -476.04806 1168.90560 -905.51708 -0.00603 0.00000 0.00000 0.00000 - C 0.92049 4.50131 4.32102 -0.01093 -0.07201 0.11962 -2017.11953 -1252.97558 -371.40588 0.00087 0.00000 0.00000 0.00000 - C 0.03616 1.67026 1.82839 -0.03005 0.04013 -0.04737 -1246.51242 -577.85420 10.52337 -0.02004 0.00000 0.00000 0.00000 - C 0.95242 2.63492 2.66342 -0.05395 0.03338 -0.01514 -20.32694 1649.79259 494.45917 0.01381 0.00000 0.00000 0.00000 - C 1.78667 -0.02482 1.84709 0.01477 -0.00220 -0.10747 629.36474 -622.63275 -652.83485 0.01360 0.00000 0.00000 0.00000 - C 2.52274 0.89999 2.68662 0.09968 -0.01235 0.03346 -1871.01474 -306.01574 1.79861 -0.00394 0.00000 0.00000 0.00000 - C 1.75068 1.86228 3.56538 0.03151 -0.05544 0.02289 -387.19238 423.56198 1711.94660 0.01633 0.00000 0.00000 0.00000 - C 2.77716 2.60703 4.48062 -0.02482 0.05231 0.01924 73.03284 568.30481 -87.33001 -0.00203 0.00000 0.00000 0.00000 - C 1.76929 1.87232 0.03280 0.01005 -0.00009 -0.01936 -39.01742 738.84300 -1659.55991 0.01326 0.00000 0.00000 0.00000 - C 2.76388 2.66338 0.90423 0.00452 0.00522 0.04450 2002.32718 -825.73358 1041.80829 -0.00407 0.00000 0.00000 0.00000 - C 1.76956 3.52847 1.76270 -0.02031 0.01365 -0.05717 178.60506 450.59252 1224.00767 0.00468 0.00000 0.00000 0.00000 - C 2.43567 4.50957 2.65551 0.14170 -0.04458 0.01340 -463.32659 33.17598 -482.43740 -0.01364 0.00000 0.00000 0.00000 - C 3.59333 1.70188 1.86210 -0.03022 0.03412 -0.04876 996.92372 -854.09055 112.41881 -0.01951 0.00000 0.00000 0.00000 - C 4.50683 2.67710 2.69364 -0.06154 0.03314 0.00295 703.26446 -784.68653 -613.85625 0.01327 0.00000 0.00000 0.00000 - C 3.55286 0.03575 -0.03940 -0.04543 -0.02249 0.00200 821.00776 -1018.38952 1328.16565 -0.00390 0.00000 0.00000 0.00000 - C 4.39554 0.92467 0.79887 0.02761 -0.02413 0.06423 1116.03232 1209.20197 -1152.18681 -0.00265 0.00000 0.00000 0.00000 -16 -time= 37.000 (fs) Energy= -92.24853 (Hartree) Temperature= 1426.858 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05957 3.54890 3.52650 -0.05496 0.00790 -0.01398 -715.28072 1303.11464 -1049.79314 -0.00128 0.00000 0.00000 0.00000 - C 0.89910 4.48528 4.32220 0.01006 -0.04549 0.10473 -2139.46389 -1603.72863 118.22154 -0.00259 0.00000 0.00000 0.00000 - C 0.02196 1.66596 1.82650 -0.02061 0.04326 -0.04195 -1420.26952 -430.65645 -188.90421 -0.02073 0.00000 0.00000 0.00000 - C 0.94994 2.65345 2.66791 -0.05310 0.01890 -0.01313 -248.40571 1852.81904 449.12873 0.01316 0.00000 0.00000 0.00000 - C 1.79382 -0.03138 1.83578 -0.00005 -0.00123 -0.10117 715.35338 -655.43487 -1130.51109 0.01379 0.00000 0.00000 0.00000 - C 2.50752 0.89629 2.68805 0.10815 -0.00603 0.03115 -1521.89061 -369.63589 142.59137 -0.00866 0.00000 0.00000 0.00000 - C 1.74799 1.86434 3.58411 0.03076 -0.04089 -0.00057 -269.12091 206.04078 1872.87100 0.01300 0.00000 0.00000 0.00000 - C 2.77687 2.61513 4.48052 -0.02333 0.04241 0.02623 -28.78275 810.13998 -9.81475 -0.00065 0.00000 0.00000 0.00000 - C 1.76931 1.87999 0.01476 0.00842 -0.02145 0.00775 1.82042 766.39765 -1804.15050 0.01489 0.00000 0.00000 0.00000 - C 2.78485 2.65503 0.91692 -0.01094 0.01402 0.02908 2097.07480 -834.99198 1268.40335 -0.00782 0.00000 0.00000 0.00000 - C 1.77056 3.53373 1.77300 -0.01257 0.00880 -0.06607 99.78605 525.11530 1029.19966 0.00667 0.00000 0.00000 0.00000 - C 2.43683 4.50804 2.65107 0.13957 -0.04188 0.02013 116.05415 -153.37382 -444.46325 -0.00990 0.00000 0.00000 0.00000 - C 3.60240 1.69445 1.86121 -0.03341 0.03578 -0.04706 907.30559 -742.65533 -88.99632 -0.01948 0.00000 0.00000 0.00000 - C 4.51154 2.67035 2.68739 -0.06282 0.03809 0.00104 470.60118 -674.75892 -624.90915 0.01708 0.00000 0.00000 0.00000 - C 3.55947 0.02423 -0.02553 -0.04203 -0.01202 -0.01465 660.66834 -1151.64580 1386.57588 -0.00733 0.00000 0.00000 0.00000 - C 4.40828 0.93621 0.78961 0.01745 -0.04002 0.07932 1274.55019 1153.25430 -925.44913 -0.00016 0.00000 0.00000 0.00000 -16 -time= 38.000 (fs) Energy= -92.24858 (Hartree) Temperature= 1543.546 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04985 3.56273 3.51503 -0.05486 -0.00563 0.00018 -972.32694 1382.94905 -1146.39944 0.00378 0.00000 0.00000 0.00000 - C 0.87736 4.46675 4.32783 0.02935 -0.01854 0.08750 -2173.83710 -1852.60011 563.00966 -0.00529 0.00000 0.00000 0.00000 - C 0.00638 1.66332 1.82278 -0.00965 0.04537 -0.03470 -1557.99926 -264.04119 -372.44996 -0.01918 0.00000 0.00000 0.00000 - C 0.94513 2.67344 2.67201 -0.05003 0.00279 -0.01164 -480.94238 1998.63399 409.71200 0.01136 0.00000 0.00000 0.00000 - C 1.80123 -0.03822 1.81982 -0.01529 0.00274 -0.08838 740.60188 -684.10358 -1596.97061 0.01250 0.00000 0.00000 0.00000 - C 2.49630 0.89221 2.69083 0.11282 -0.00099 0.02543 -1121.37703 -408.30079 278.56050 -0.01238 0.00000 0.00000 0.00000 - C 1.74650 1.86475 3.60348 0.03099 -0.02338 -0.02457 -149.44059 41.29420 1937.26603 0.00907 0.00000 0.00000 0.00000 - C 2.77559 2.62531 4.48152 -0.02304 0.02937 0.03066 -128.17190 1017.57102 99.99257 0.00028 0.00000 0.00000 0.00000 - C 1.76968 1.88702 -0.00360 0.00949 -0.04185 0.03349 37.18459 703.52435 -1836.34127 0.01635 0.00000 0.00000 0.00000 - C 2.80611 2.64697 0.93127 -0.02852 0.02271 0.01064 2125.92224 -805.91170 1435.97807 -0.01197 0.00000 0.00000 0.00000 - C 1.77106 3.53953 1.78087 -0.00441 0.00495 -0.07071 50.28419 580.89696 787.77902 0.00814 0.00000 0.00000 0.00000 - C 2.44391 4.50469 2.64731 0.13241 -0.03825 0.02596 707.42971 -335.14004 -375.88599 -0.00623 0.00000 0.00000 0.00000 - C 3.61039 1.68827 1.85831 -0.03487 0.03683 -0.04254 799.03488 -618.67787 -290.44581 -0.01881 0.00000 0.00000 0.00000 - C 4.51377 2.66497 2.68096 -0.06249 0.04022 -0.00272 222.91431 -538.65338 -643.12850 0.01963 0.00000 0.00000 0.00000 - C 3.56454 0.01180 -0.01179 -0.03612 0.00047 -0.03036 507.25520 -1243.49129 1374.30995 -0.01056 0.00000 0.00000 0.00000 - C 4.42222 0.94647 0.78336 0.00500 -0.05667 0.09229 1393.46817 1026.05036 -624.98623 0.00330 0.00000 0.00000 0.00000 -16 -time= 39.000 (fs) Energy= -92.24615 (Hartree) Temperature= 1632.721 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03749 3.57678 3.50319 -0.05139 -0.01835 0.01599 -1235.41496 1405.17687 -1183.85841 0.00921 0.00000 0.00000 0.00000 - C 0.85613 4.44683 4.33732 0.04533 0.00683 0.06847 -2122.88994 -1992.09565 949.35439 -0.00623 0.00000 0.00000 0.00000 - C -0.01012 1.66250 1.81747 0.00292 0.04648 -0.02585 -1650.49348 -82.14636 -530.80075 -0.01581 0.00000 0.00000 0.00000 - C 0.93806 2.69420 2.67575 -0.04546 -0.01364 -0.01122 -707.42375 2076.72221 374.26679 0.00859 0.00000 0.00000 0.00000 - C 1.80824 -0.04517 1.79960 -0.03053 0.00990 -0.06927 700.73624 -695.34532 -2021.65164 0.00994 0.00000 0.00000 0.00000 - C 2.48946 0.88795 2.69478 0.11313 0.00286 0.01638 -684.61806 -426.04383 394.57349 -0.01556 0.00000 0.00000 0.00000 - C 1.74625 1.86419 3.62247 0.03224 -0.00481 -0.04742 -24.35823 -55.65628 1898.19654 0.00500 0.00000 0.00000 0.00000 - C 2.77329 2.63706 4.48384 -0.02352 0.01337 0.03165 -229.45121 1174.76826 232.03316 0.00116 0.00000 0.00000 0.00000 - C 1.77046 1.89253 -0.02117 0.01279 -0.05908 0.05581 78.09408 550.93324 -1756.71083 0.01666 0.00000 0.00000 0.00000 - C 2.82687 2.63960 0.94656 -0.04752 0.03079 -0.00960 2076.47895 -737.25231 1528.26096 -0.01605 0.00000 0.00000 0.00000 - C 1.77139 3.54574 1.78604 0.00385 0.00232 -0.07088 33.19995 620.95437 516.58524 0.00889 0.00000 0.00000 0.00000 - C 2.45678 4.49962 2.64452 0.12009 -0.03433 0.03080 1287.25878 -507.09458 -279.38052 -0.00255 0.00000 0.00000 0.00000 - C 3.61718 1.68342 1.85352 -0.03450 0.03687 -0.03498 678.80203 -484.45843 -479.02578 -0.01743 0.00000 0.00000 0.00000 - C 4.51344 2.66109 2.67420 -0.05998 0.03883 -0.00712 -32.54596 -387.51473 -676.06617 0.02064 0.00000 0.00000 0.00000 - C 3.56826 -0.00103 0.00113 -0.02848 0.01466 -0.04456 372.06573 -1282.83849 1292.20809 -0.01364 0.00000 0.00000 0.00000 - C 4.43682 0.95469 0.78078 -0.00844 -0.07280 0.10231 1460.55983 821.89101 -257.98457 0.00718 0.00000 0.00000 0.00000 -16 -time= 40.000 (fs) Energy= -92.24100 (Hartree) Temperature= 1681.274 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02261 3.59049 3.49167 -0.04363 -0.02970 0.03301 -1488.57761 1370.64876 -1152.65219 0.01523 0.00000 0.00000 0.00000 - C 0.83616 4.42659 4.34998 0.05707 0.02943 0.04757 -1996.94772 -2023.61774 1265.28303 -0.00515 0.00000 0.00000 0.00000 - C -0.02701 1.66360 1.81092 0.01681 0.04659 -0.01557 -1688.28493 110.45951 -655.46245 -0.01164 0.00000 0.00000 0.00000 - C 0.92886 2.71503 2.67913 -0.03977 -0.02912 -0.01261 -919.72503 2082.27478 338.34882 0.00486 0.00000 0.00000 0.00000 - C 1.81417 -0.05192 1.77586 -0.04557 0.01974 -0.04428 593.64322 -674.80116 -2373.62804 0.00667 0.00000 0.00000 0.00000 - C 2.48715 0.88368 2.69953 0.10875 0.00613 0.00460 -230.64989 -426.88860 475.10179 -0.01863 0.00000 0.00000 0.00000 - C 1.74735 1.86342 3.64003 0.03375 0.01253 -0.06733 110.06592 -77.49122 1756.42775 0.00102 0.00000 0.00000 0.00000 - C 2.76994 2.64972 4.48756 -0.02413 -0.00482 0.02818 -335.23631 1266.42315 371.74242 0.00258 0.00000 0.00000 0.00000 - C 1.77180 1.89573 -0.03693 0.01709 -0.07155 0.07322 134.00952 319.64689 -1575.70941 0.01537 0.00000 0.00000 0.00000 - C 2.84627 2.63329 0.96190 -0.06718 0.03805 -0.03044 1939.68158 -630.27528 1534.02971 -0.01984 0.00000 0.00000 0.00000 - C 1.77189 3.55224 1.78839 0.01174 0.00063 -0.06638 50.22964 649.49866 234.58078 0.00892 0.00000 0.00000 0.00000 - C 2.47508 4.49295 2.64293 0.10296 -0.03039 0.03465 1830.06027 -666.46653 -158.71260 0.00153 0.00000 0.00000 0.00000 - C 3.62273 1.67998 1.84711 -0.03234 0.03544 -0.02454 554.36551 -344.33574 -640.44138 -0.01506 0.00000 0.00000 0.00000 - C 4.51059 2.65873 2.66693 -0.05471 0.03361 -0.01104 -285.40625 -236.23078 -726.52307 0.02008 0.00000 0.00000 0.00000 - C 3.57090 -0.01363 0.01257 -0.01983 0.02963 -0.05682 263.63551 -1260.05517 1144.12098 -0.01655 0.00000 0.00000 0.00000 - C 4.45151 0.96010 0.78242 -0.02093 -0.08662 0.10818 1469.13659 541.21047 163.49386 0.01062 0.00000 0.00000 0.00000 -16 -time= 41.000 (fs) Energy= -92.23359 (Hartree) Temperature= 1687.386 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00549 3.60332 3.48121 -0.03115 -0.03975 0.05056 -1711.63817 1283.31576 -1045.56345 0.02134 0.00000 0.00000 0.00000 - C 0.81804 4.40704 4.36496 0.06448 0.04901 0.02490 -1811.76793 -1954.82804 1498.69953 -0.00252 0.00000 0.00000 0.00000 - C -0.04364 1.66669 1.80353 0.03156 0.04570 -0.00412 -1663.47017 308.79885 -738.51738 -0.00714 0.00000 0.00000 0.00000 - C 0.91775 2.73519 2.68208 -0.03310 -0.04289 -0.01580 -1111.24511 2016.59106 294.55446 0.00082 0.00000 0.00000 0.00000 - C 1.81836 -0.05802 1.74963 -0.06005 0.03122 -0.01442 418.71087 -610.18680 -2623.40259 0.00310 0.00000 0.00000 0.00000 - C 2.48934 0.87955 2.70460 0.09960 0.00982 -0.00911 218.78461 -412.61164 507.09502 -0.02150 0.00000 0.00000 0.00000 - C 1.74990 1.86315 3.65525 0.03404 0.02620 -0.08247 254.45798 -26.97792 1521.64152 -0.00237 0.00000 0.00000 0.00000 - C 2.76549 2.66253 4.49256 -0.02413 -0.02402 0.01968 -445.41506 1280.53769 499.77327 0.00476 0.00000 0.00000 0.00000 - C 1.77389 1.89602 -0.05004 0.02095 -0.07847 0.08497 209.23909 28.56022 -1311.57207 0.01200 0.00000 0.00000 0.00000 - C 2.86337 2.62842 0.97638 -0.08657 0.04437 -0.05092 1710.53971 -487.75265 1447.79391 -0.02287 0.00000 0.00000 0.00000 - C 1.77290 3.55894 1.78801 0.01878 -0.00065 -0.05729 100.74061 669.77585 -37.36276 0.00820 0.00000 0.00000 0.00000 - C 2.49819 4.48484 2.64275 0.08200 -0.02657 0.03741 2310.91066 -811.68483 -17.90786 0.00604 0.00000 0.00000 0.00000 - C 3.62706 1.67793 1.83951 -0.02883 0.03243 -0.01166 433.78664 -205.03393 -760.69522 -0.01170 0.00000 0.00000 0.00000 - C 4.50536 2.65771 2.65901 -0.04634 0.02487 -0.01340 -522.38232 -101.67778 -792.50447 0.01846 0.00000 0.00000 0.00000 - C 3.57277 -0.02533 0.02194 -0.01075 0.04396 -0.06614 187.63483 -1169.79895 936.83625 -0.01950 0.00000 0.00000 0.00000 - C 4.46572 0.96203 0.78863 -0.03066 -0.09579 0.10855 1421.11376 192.97312 621.13181 0.01289 0.00000 0.00000 0.00000 -16 -time= 42.000 (fs) Energy= -92.22488 (Hartree) Temperature= 1658.389 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01333 3.61480 3.47262 -0.01423 -0.04882 0.06783 -1882.58661 1147.66982 -859.06736 0.02689 0.00000 0.00000 0.00000 - C 0.80219 4.38908 4.38135 0.06788 0.06597 0.00080 -1585.04525 -1796.11077 1638.30956 0.00068 0.00000 0.00000 0.00000 - C -0.05935 1.67176 1.79580 0.04635 0.04380 0.00836 -1570.94863 507.48941 -773.51564 -0.00277 0.00000 0.00000 0.00000 - C 0.90498 2.75404 2.68443 -0.02560 -0.05439 -0.02052 -1276.09733 1885.21944 235.28167 -0.00307 0.00000 0.00000 0.00000 - C 1.82014 -0.06296 1.72217 -0.07318 0.04299 0.01806 177.46856 -493.94448 -2746.29889 0.00037 0.00000 0.00000 0.00000 - C 2.49574 0.87574 2.70941 0.08596 0.01488 -0.02361 640.71925 -381.19263 480.86077 -0.02423 0.00000 0.00000 0.00000 - C 1.75393 1.86397 3.66737 0.03154 0.03412 -0.09168 402.95706 82.14400 1212.59674 -0.00453 0.00000 0.00000 0.00000 - C 2.75992 2.67463 4.49850 -0.02265 -0.04241 0.00599 -556.89917 1210.64579 593.78743 0.00729 0.00000 0.00000 0.00000 - C 1.77691 1.89303 -0.05992 0.02316 -0.07987 0.09124 301.91161 -298.91170 -987.47902 0.00667 0.00000 0.00000 0.00000 - C 2.87726 2.62528 0.98907 -0.10461 0.04916 -0.07003 1389.08450 -313.56247 1268.98800 -0.02457 0.00000 0.00000 0.00000 - C 1.77472 3.56577 1.78523 0.02469 -0.00237 -0.04385 181.74896 683.11299 -278.12282 0.00701 0.00000 0.00000 0.00000 - C 2.52528 4.47542 2.64413 0.05839 -0.02256 0.03895 2708.96668 -941.98335 137.97732 0.01078 0.00000 0.00000 0.00000 - C 3.63030 1.67719 1.83123 -0.02449 0.02791 0.00270 323.52730 -74.07451 -827.73543 -0.00767 0.00000 0.00000 0.00000 - C 4.49808 2.65771 2.65033 -0.03496 0.01346 -0.01355 -728.64352 0.11213 -867.61174 0.01616 0.00000 0.00000 0.00000 - C 3.57424 -0.03546 0.02876 -0.00174 0.05592 -0.07161 147.16451 -1013.56188 682.20291 -0.02239 0.00000 0.00000 0.00000 - C 4.47899 0.96000 0.79953 -0.03617 -0.09827 0.10210 1326.67208 -203.05180 1089.82648 0.01338 0.00000 0.00000 0.00000 -16 -time= 43.000 (fs) Energy= -92.21604 (Hartree) Temperature= 1607.883 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03314 3.62447 3.46668 0.00560 -0.05712 0.08361 -1981.03648 967.60472 -593.78558 0.03124 0.00000 0.00000 0.00000 - C 0.78885 4.37351 4.39810 0.06773 0.08028 -0.02340 -1334.33688 -1557.56607 1675.21434 0.00340 0.00000 0.00000 0.00000 - C -0.07345 1.67877 1.78825 0.06035 0.04069 0.02139 -1409.91219 701.06993 -754.89527 0.00122 0.00000 0.00000 0.00000 - C 0.89089 2.77102 2.68597 -0.01730 -0.06344 -0.02602 -1409.48503 1697.10495 154.13564 -0.00659 0.00000 0.00000 0.00000 - C 1.81889 -0.06620 1.69489 -0.08399 0.05333 0.05072 -124.65786 -324.45637 -2727.96581 -0.00077 0.00000 0.00000 0.00000 - C 2.50587 0.87247 2.71333 0.06856 0.02197 -0.03774 1012.94862 -326.79961 391.86565 -0.02641 0.00000 0.00000 0.00000 - C 1.75936 1.86623 3.67592 0.02538 0.03532 -0.09473 542.93851 226.49248 854.37742 -0.00541 0.00000 0.00000 0.00000 - C 2.75329 2.68522 4.50480 -0.01954 -0.05796 -0.01196 -663.10824 1058.65631 630.78514 0.00958 0.00000 0.00000 0.00000 - C 1.78096 1.88664 -0.06619 0.02322 -0.07666 0.09264 404.83714 -638.60382 -627.06094 0.00024 0.00000 0.00000 0.00000 - C 2.88707 2.62414 0.99909 -0.12017 0.05171 -0.08676 980.74181 -114.55743 1002.38567 -0.02481 0.00000 0.00000 0.00000 - C 1.77760 3.57264 1.78056 0.02937 -0.00545 -0.02666 288.54485 687.46518 -467.34672 0.00582 0.00000 0.00000 0.00000 - C 2.55537 4.46486 2.64716 0.03327 -0.01759 0.03889 3008.78497 -1055.57575 303.22400 0.01535 0.00000 0.00000 0.00000 - C 3.63258 1.67760 1.82289 -0.02017 0.02252 0.01722 227.83995 41.08754 -833.88129 -0.00323 0.00000 0.00000 0.00000 - C 4.48918 2.65828 2.64091 -0.02115 0.00080 -0.01127 -889.84989 56.47924 -942.45649 0.01364 0.00000 0.00000 0.00000 - C 3.57567 -0.04347 0.03273 0.00667 0.06411 -0.07256 142.83558 -800.78920 396.85298 -0.02511 0.00000 0.00000 0.00000 - C 4.49102 0.95382 0.81491 -0.03720 -0.09274 0.08807 1202.91511 -617.61211 1538.55127 0.01185 0.00000 0.00000 0.00000 -16 -time= 44.000 (fs) Energy= -92.20840 (Hartree) Temperature= 1553.367 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05308 3.63194 3.46412 0.02632 -0.06471 0.09656 -1993.15203 746.62575 -255.98011 0.03412 0.00000 0.00000 0.00000 - C 0.77809 4.36100 4.41417 0.06477 0.09241 -0.04625 -1075.76584 -1250.39010 1607.06251 0.00536 0.00000 0.00000 0.00000 - C -0.08528 1.68761 1.78145 0.07280 0.03615 0.03437 -1183.44850 883.36301 -679.49948 0.00449 0.00000 0.00000 0.00000 - C 0.87582 2.78564 2.68645 -0.00833 -0.06995 -0.03132 -1506.94321 1462.78768 47.98158 -0.00990 0.00000 0.00000 0.00000 - C 1.81411 -0.06728 1.66923 -0.09087 0.06074 0.08123 -477.41063 -107.71668 -2565.38365 -0.00065 0.00000 0.00000 0.00000 - C 2.51904 0.87007 2.71574 0.04865 0.03116 -0.05046 1316.84313 -240.90231 241.05279 -0.02771 0.00000 0.00000 0.00000 - C 1.76594 1.87001 3.68066 0.01584 0.02989 -0.09225 658.30876 377.92783 474.07649 -0.00507 0.00000 0.00000 0.00000 - C 2.74572 2.69358 4.51072 -0.01527 -0.06878 -0.03231 -756.60631 835.79800 591.75769 0.01161 0.00000 0.00000 0.00000 - C 1.78605 1.87694 -0.06871 0.02104 -0.07005 0.09006 508.73902 -969.68356 -252.19473 -0.00641 0.00000 0.00000 0.00000 - C 2.89204 2.62513 1.00567 -0.13228 0.05107 -0.10011 496.78601 99.14994 657.98129 -0.02393 0.00000 0.00000 0.00000 - C 1.78176 3.57941 1.77468 0.03285 -0.01067 -0.00659 416.05077 677.03053 -587.27912 0.00521 0.00000 0.00000 0.00000 - C 2.58738 4.45338 2.65187 0.00787 -0.01079 0.03676 3201.03299 -1147.69352 470.49434 0.01917 0.00000 0.00000 0.00000 - C 3.63405 1.67896 1.81512 -0.01679 0.01703 0.03034 147.60563 135.82092 -777.27656 0.00128 0.00000 0.00000 0.00000 - C 4.47924 2.65889 2.63084 -0.00578 -0.01135 -0.00664 -994.07846 60.86652 -1006.64000 0.01129 0.00000 0.00000 0.00000 - C 3.57740 -0.04895 0.03374 0.01416 0.06748 -0.06871 173.02699 -547.58699 100.88786 -0.02751 0.00000 0.00000 0.00000 - C 4.50171 0.94367 0.83424 -0.03465 -0.07925 0.06693 1069.01168 -1015.39702 1932.95910 0.00867 0.00000 0.00000 0.00000 -16 -time= 45.000 (fs) Energy= -92.20336 (Hartree) Temperature= 1514.142 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07222 3.63682 3.46554 0.04570 -0.07141 0.10526 -1913.93529 488.31266 141.98394 0.03529 0.00000 0.00000 0.00000 - C 0.76987 4.35216 4.42855 0.06027 0.10276 -0.06642 -822.38483 -884.54688 1438.41593 0.00665 0.00000 0.00000 0.00000 - C -0.09427 1.69808 1.77598 0.08297 0.03018 0.04639 -898.26565 1047.31610 -547.06679 0.00660 0.00000 0.00000 0.00000 - C 0.86017 2.79758 2.68563 0.00109 -0.07393 -0.03536 -1564.68771 1193.52355 -82.17911 -0.01307 0.00000 0.00000 0.00000 - C 1.80548 -0.06585 1.64657 -0.09199 0.06359 0.10735 -863.31475 143.60160 -2266.42296 0.00036 0.00000 0.00000 0.00000 - C 2.53444 0.86892 2.71608 0.02780 0.04153 -0.06072 1539.46570 -114.85731 34.06706 -0.02792 0.00000 0.00000 0.00000 - C 1.77328 1.87509 3.68162 0.00412 0.01912 -0.08585 734.23673 508.10127 96.56859 -0.00408 0.00000 0.00000 0.00000 - C 2.73740 2.69920 4.51538 -0.01098 -0.07309 -0.05248 -831.80907 561.86858 465.74381 0.01336 0.00000 0.00000 0.00000 - C 1.79209 1.86418 -0.06752 0.01693 -0.06143 0.08459 604.05922 -1276.35825 118.75498 -0.01275 0.00000 0.00000 0.00000 - C 2.89157 2.62826 1.00817 -0.14030 0.04648 -0.10922 -46.80851 313.31409 250.52178 -0.02215 0.00000 0.00000 0.00000 - C 1.78736 3.58584 1.76844 0.03541 -0.01838 0.01502 559.14146 642.76990 -624.10900 0.00561 0.00000 0.00000 0.00000 - C 2.62020 4.44128 2.65817 -0.01643 -0.00167 0.03243 3282.43609 -1210.18775 630.38389 0.02221 0.00000 0.00000 0.00000 - C 3.63485 1.68104 1.80849 -0.01503 0.01232 0.04043 79.83057 208.72083 -663.14579 0.00531 0.00000 0.00000 0.00000 - C 4.46890 2.65903 2.62034 0.01002 -0.02143 -0.00008 -1033.37834 14.40797 -1050.04825 0.00949 0.00000 0.00000 0.00000 - C 3.57975 -0.05169 0.03190 0.02064 0.06538 -0.06028 234.57147 -274.87897 -184.23374 -0.02943 0.00000 0.00000 0.00000 - C 4.51112 0.93006 0.85665 -0.03025 -0.05897 0.04007 940.84290 -1361.10739 2240.76567 0.00452 0.00000 0.00000 0.00000 -16 -time= 46.000 (fs) Energy= -92.20235 (Hartree) Temperature= 1510.599 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08970 3.63879 3.47136 0.06141 -0.07616 0.10816 -1748.27428 197.14454 581.48175 0.03432 0.00000 0.00000 0.00000 - C 0.76405 4.34747 4.44035 0.05519 0.11124 -0.08220 -582.12366 -468.56685 1180.16674 0.00707 0.00000 0.00000 0.00000 - C -0.09991 1.70994 1.77237 0.09005 0.02315 0.05622 -564.50008 1186.02431 -361.31377 0.00757 0.00000 0.00000 0.00000 - C 0.84437 2.80659 2.68332 0.01060 -0.07555 -0.03697 -1580.18471 900.91532 -230.65657 -0.01600 0.00000 0.00000 0.00000 - C 1.79291 -0.06175 1.62808 -0.08604 0.06067 0.12751 -1257.11879 409.76396 -1849.04202 0.00171 0.00000 0.00000 0.00000 - C 2.55119 0.86948 2.71390 0.00771 0.05149 -0.06731 1674.82695 56.21699 -218.43955 -0.02657 0.00000 0.00000 0.00000 - C 1.78089 1.88103 3.67902 -0.00822 0.00493 -0.07725 760.78926 593.90673 -259.71714 -0.00331 0.00000 0.00000 0.00000 - C 2.72852 2.70184 4.51791 -0.00803 -0.07006 -0.06969 -888.13375 264.65461 253.05389 0.01463 0.00000 0.00000 0.00000 - C 1.79891 1.84869 -0.06280 0.01143 -0.05182 0.07701 682.25128 -1548.55886 471.96995 -0.01788 0.00000 0.00000 0.00000 - C 2.88526 2.63336 1.00616 -0.14380 0.03756 -0.11331 -631.17659 510.44966 -201.02828 -0.01938 0.00000 0.00000 0.00000 - C 1.79449 3.59158 1.76274 0.03737 -0.02834 0.03657 713.66138 574.23130 -569.88718 0.00702 0.00000 0.00000 0.00000 - C 2.65276 4.42895 2.66590 -0.03834 0.00963 0.02642 3256.09322 -1232.89939 773.09144 0.02353 0.00000 0.00000 0.00000 - C 3.63503 1.68367 1.80345 -0.01526 0.00896 0.04614 18.33051 262.37483 -503.71441 0.00811 0.00000 0.00000 0.00000 - C 4.45885 2.65828 2.60970 0.02518 -0.02815 0.00790 -1004.90443 -74.87056 -1064.12913 0.00836 0.00000 0.00000 0.00000 - C 3.58298 -0.05176 0.02752 0.02620 0.05781 -0.04787 323.44893 -6.62655 -437.69474 -0.03015 0.00000 0.00000 0.00000 - C 4.51939 0.91381 0.88101 -0.02579 -0.03408 0.00974 827.01476 -1624.16003 2435.85900 0.00098 0.00000 0.00000 0.00000 -16 -time= 47.000 (fs) Energy= -92.20655 (Hartree) Temperature= 1561.853 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10481 3.63762 3.48173 0.07132 -0.07709 0.10352 -1511.10141 -117.67649 1036.74292 0.03137 0.00000 0.00000 0.00000 - C 0.76046 4.34736 4.44886 0.05023 0.11706 -0.09227 -358.70453 -11.45531 850.50824 0.00682 0.00000 0.00000 0.00000 - C -0.10187 1.72288 1.77105 0.09340 0.01591 0.06253 -196.02192 1294.23446 -131.68295 0.00735 0.00000 0.00000 0.00000 - C 0.82885 2.81255 2.67945 0.02022 -0.07518 -0.03526 -1552.44294 595.94771 -386.97666 -0.01849 0.00000 0.00000 0.00000 - C 1.77663 -0.05509 1.61469 -0.07241 0.05197 0.14044 -1627.64538 665.85213 -1338.59240 0.00268 0.00000 0.00000 0.00000 - C 2.56843 0.87218 2.70889 -0.01011 0.05893 -0.06888 1724.33743 270.47633 -500.72392 -0.02378 0.00000 0.00000 0.00000 - C 1.78824 1.88724 3.67319 -0.01972 -0.01080 -0.06828 734.60040 620.22082 -583.75569 -0.00338 0.00000 0.00000 0.00000 - C 2.71921 2.70160 4.51757 -0.00724 -0.05992 -0.08158 -930.64271 -24.10792 -34.21988 0.01542 0.00000 0.00000 0.00000 - C 1.80628 1.83089 -0.05484 0.00502 -0.04184 0.06763 736.92702 -1780.32860 796.65711 -0.02151 0.00000 0.00000 0.00000 - C 2.87291 2.64008 0.99942 -0.14254 0.02465 -0.11149 -1235.26380 671.51492 -674.30548 -0.01575 0.00000 0.00000 0.00000 - C 1.80326 3.59620 1.75850 0.03861 -0.03961 0.05598 876.44697 462.09218 -424.10253 0.00878 0.00000 0.00000 0.00000 - C 2.68407 4.41689 2.67481 -0.05662 0.02232 0.01922 3130.63882 -1206.02429 890.64810 0.02302 0.00000 0.00000 0.00000 - C 3.63459 1.68669 1.80027 -0.01730 0.00718 0.04669 -44.82179 301.99743 -317.44975 0.00938 0.00000 0.00000 0.00000 - C 4.44975 2.65635 2.59927 0.03875 -0.03081 0.01690 -910.59514 -192.96035 -1042.62308 0.00778 0.00000 0.00000 0.00000 - C 3.58734 -0.04943 0.02111 0.03110 0.04512 -0.03226 435.80013 233.22000 -641.46544 -0.02902 0.00000 0.00000 0.00000 - C 4.52667 0.89598 0.90602 -0.02278 -0.00676 -0.02176 728.48882 -1783.00300 2501.34142 -0.00066 0.00000 0.00000 0.00000 -16 -time= 48.000 (fs) Energy= -92.21625 (Hartree) Temperature= 1678.736 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11708 3.63323 3.49647 0.07440 -0.07236 0.08976 -1226.74298 -438.85837 1474.11525 0.02720 0.00000 0.00000 0.00000 - C 0.75893 4.35210 4.45360 0.04553 0.11878 -0.09546 -152.96557 474.02063 473.81053 0.00630 0.00000 0.00000 0.00000 - C -0.09997 1.73658 1.77232 0.09231 0.00912 0.06402 190.12802 1369.96657 126.54847 0.00598 0.00000 0.00000 0.00000 - C 0.81404 2.81543 2.67409 0.02985 -0.07300 -0.02957 -1480.49251 288.19915 -536.61128 -0.02068 0.00000 0.00000 0.00000 - C 1.75723 -0.04623 1.60703 -0.05198 0.03870 0.14548 -1940.73836 886.38616 -766.32102 0.00223 0.00000 0.00000 0.00000 - C 2.58539 0.87735 2.70098 -0.02487 0.06168 -0.06421 1695.70158 516.85668 -790.75934 -0.01994 0.00000 0.00000 0.00000 - C 1.79482 1.89304 3.66447 -0.02956 -0.02647 -0.06022 658.45504 579.90564 -871.92906 -0.00392 0.00000 0.00000 0.00000 - C 2.70954 2.69887 4.51383 -0.00825 -0.04388 -0.08660 -967.85563 -273.26889 -373.37046 0.01614 0.00000 0.00000 0.00000 - C 1.81391 1.81121 -0.04400 -0.00197 -0.03159 0.05635 763.47477 -1968.00838 1083.19924 -0.02368 0.00000 0.00000 0.00000 - C 2.85454 2.64787 0.98800 -0.13600 0.00876 -0.10279 -1836.39551 778.70600 -1142.55930 -0.01198 0.00000 0.00000 0.00000 - C 1.81369 3.59921 1.75655 0.03827 -0.05067 0.07115 1043.49491 300.98209 -195.33340 0.01071 0.00000 0.00000 0.00000 - C 2.71326 4.40566 2.68458 -0.07094 0.03557 0.01092 2919.82378 -1122.98744 976.99484 0.02099 0.00000 0.00000 0.00000 - C 3.63342 1.69003 1.79901 -0.02048 0.00673 0.04171 -116.93637 333.81313 -126.40017 0.00962 0.00000 0.00000 0.00000 - C 4.44218 2.65313 2.58947 0.04981 -0.02935 0.02666 -756.79429 -322.60955 -980.81226 0.00767 0.00000 0.00000 0.00000 - C 3.59302 -0.04521 0.01330 0.03535 0.02826 -0.01458 568.26893 422.00416 -780.61977 -0.02607 0.00000 0.00000 0.00000 - C 4.53307 0.87773 0.93032 -0.02149 0.02030 -0.05168 639.57420 -1825.10757 2430.04772 -0.00058 0.00000 0.00000 0.00000 -16 -time= 49.000 (fs) Energy= -92.23029 (Hartree) Temperature= 1854.054 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12632 3.62582 3.51499 0.07122 -0.06066 0.06597 -923.98264 -740.84998 1852.47190 0.02294 0.00000 0.00000 0.00000 - C 0.75928 4.36178 4.45440 0.04114 0.11488 -0.09102 35.00574 968.23933 80.12760 0.00540 0.00000 0.00000 0.00000 - C -0.09423 1.75072 1.77624 0.08639 0.00338 0.05988 573.51526 1413.79858 392.16553 0.00426 0.00000 0.00000 0.00000 - C 0.80041 2.81530 2.66747 0.03956 -0.06916 -0.01966 -1363.48483 -13.13073 -661.79359 -0.02248 0.00000 0.00000 0.00000 - C 1.73558 -0.03572 1.60536 -0.02714 0.02325 0.14229 -2164.89924 1050.60415 -167.17405 0.00045 0.00000 0.00000 0.00000 - C 2.60139 0.88510 2.69037 -0.03652 0.05841 -0.05283 1600.32431 774.62644 -1060.62906 -0.01583 0.00000 0.00000 0.00000 - C 1.80021 1.89776 3.65321 -0.03746 -0.04083 -0.05369 538.92990 472.67402 -1125.66504 -0.00460 0.00000 0.00000 0.00000 - C 2.69947 2.69430 4.50649 -0.00969 -0.02424 -0.08404 -1006.39804 -456.46856 -734.15771 0.01670 0.00000 0.00000 0.00000 - C 1.82150 1.79013 -0.03079 -0.00941 -0.02066 0.04269 758.77466 -2107.93003 1321.36638 -0.02409 0.00000 0.00000 0.00000 - C 2.83046 2.65605 0.97226 -0.12344 -0.00877 -0.08619 -2408.25449 818.35236 -1573.91622 -0.00864 0.00000 0.00000 0.00000 - C 1.82576 3.60014 1.75753 0.03471 -0.05943 0.07999 1206.80851 92.23277 98.38704 0.01214 0.00000 0.00000 0.00000 - C 2.73965 4.39585 2.69484 -0.08046 0.04791 0.00219 2639.02460 -980.82242 1026.41225 0.01721 0.00000 0.00000 0.00000 - C 3.63139 1.69366 1.79947 -0.02390 0.00714 0.03147 -202.31418 363.04144 45.61475 0.00966 0.00000 0.00000 0.00000 - C 4.43664 2.64867 2.58072 0.05759 -0.02433 0.03671 -553.80591 -445.85422 -875.01407 0.00754 0.00000 0.00000 0.00000 - C 3.60020 -0.03980 0.00485 0.03873 0.00863 0.00370 717.34618 540.85383 -844.81709 -0.02127 0.00000 0.00000 0.00000 - C 4.53860 0.86024 0.95259 -0.02120 0.04462 -0.07689 553.41017 -1749.36698 2226.62137 0.00059 0.00000 0.00000 0.00000 -16 -time= 50.000 (fs) Energy= -92.24589 (Hartree) Temperature= 2056.981 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13262 3.61590 3.53625 0.06366 -0.04206 0.03300 -629.96914 -992.14903 2126.10669 0.01919 0.00000 0.00000 0.00000 - C 0.76133 4.37622 4.45143 0.03714 0.10429 -0.07874 205.14480 1443.79570 -296.38179 0.00432 0.00000 0.00000 0.00000 - C -0.08492 1.76501 1.78264 0.07526 -0.00122 0.04967 931.07416 1428.48101 639.85342 0.00285 0.00000 0.00000 0.00000 - C 0.78840 2.81231 2.66003 0.04955 -0.06373 -0.00583 -1200.60693 -299.19296 -743.59557 -0.02393 0.00000 0.00000 0.00000 - C 1.71280 -0.02425 1.60957 -0.00093 0.00833 0.13110 -2278.30036 1147.27797 421.03098 -0.00236 0.00000 0.00000 0.00000 - C 2.61589 0.89526 2.67758 -0.04586 0.04881 -0.03559 1450.08659 1016.54361 -1279.80427 -0.01219 0.00000 0.00000 0.00000 - C 1.80405 1.90080 3.63973 -0.04351 -0.05295 -0.04854 384.24549 304.04015 -1348.41827 -0.00456 0.00000 0.00000 0.00000 - C 2.68900 2.68873 4.49567 -0.00996 -0.00358 -0.07417 -1047.02258 -556.99471 -1082.22285 0.01696 0.00000 0.00000 0.00000 - C 1.82870 1.76819 -0.01581 -0.01733 -0.00878 0.02625 720.21842 -2194.49789 1498.44324 -0.02310 0.00000 0.00000 0.00000 - C 2.80126 2.66387 0.95294 -0.10442 -0.02670 -0.06144 -2920.00895 782.46700 -1931.33077 -0.00575 0.00000 0.00000 0.00000 - C 1.83927 3.59860 1.76183 0.02636 -0.06378 0.08141 1350.94843 -153.53118 429.08652 0.01264 0.00000 0.00000 0.00000 - C 2.76273 4.38802 2.70520 -0.08467 0.05788 -0.00627 2307.58023 -783.24235 1035.83452 0.01214 0.00000 0.00000 0.00000 - C 3.62838 1.69758 1.80122 -0.02640 0.00770 0.01698 -301.28952 392.71106 175.63752 0.01004 0.00000 0.00000 0.00000 - C 4.43348 2.64320 2.57348 0.06146 -0.01666 0.04647 -315.94479 -546.72668 -723.79830 0.00732 0.00000 0.00000 0.00000 - C 3.60897 -0.03403 -0.00345 0.04049 -0.01173 0.02119 877.86314 576.80310 -830.09104 -0.01503 0.00000 0.00000 0.00000 - C 4.54326 0.84458 0.97168 -0.02038 0.06396 -0.09522 465.98101 -1565.78481 1909.64996 0.00145 0.00000 0.00000 0.00000 -16 -time= 51.000 (fs) Energy= -92.25923 (Hartree) Temperature= 2235.150 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13626 3.60428 3.55878 0.05410 -0.01834 -0.00586 -364.68912 -1161.25481 2252.85462 0.01582 0.00000 0.00000 0.00000 - C 0.76491 4.39490 4.44523 0.03349 0.08688 -0.05929 357.34417 1867.77384 -619.99909 0.00311 0.00000 0.00000 0.00000 - C -0.07255 1.77918 1.79106 0.05913 -0.00498 0.03392 1237.36731 1417.23633 841.90552 0.00183 0.00000 0.00000 0.00000 - C 0.77849 2.80670 2.65239 0.05993 -0.05660 0.01111 -991.05169 -560.74525 -764.48328 -0.02445 0.00000 0.00000 0.00000 - C 1.69007 -0.01248 1.61917 0.02380 -0.00350 0.11291 -2272.28160 1176.68976 959.97889 -0.00549 0.00000 0.00000 0.00000 - C 2.62843 0.90740 2.66337 -0.05376 0.03413 -0.01474 1254.42551 1213.49533 -1421.10820 -0.00908 0.00000 0.00000 0.00000 - C 1.80608 1.90165 3.62430 -0.04781 -0.06214 -0.04429 202.94306 84.30705 -1542.85185 -0.00346 0.00000 0.00000 0.00000 - C 2.67817 2.68304 4.48183 -0.00789 0.01581 -0.05815 -1083.64710 -569.25877 -1383.52453 0.01702 0.00000 0.00000 0.00000 - C 1.83516 1.74598 0.00020 -0.02555 0.00370 0.00708 645.45892 -2221.06019 1600.12283 -0.02163 0.00000 0.00000 0.00000 - C 2.76788 2.67056 0.93118 -0.07971 -0.04371 -0.02998 -3338.10744 668.96226 -2176.43629 -0.00296 0.00000 0.00000 0.00000 - C 1.85381 3.59444 1.76946 0.01238 -0.06242 0.07532 1453.67141 -415.94100 762.99921 0.01228 0.00000 0.00000 0.00000 - C 2.78221 4.38261 2.71525 -0.08347 0.06413 -0.01333 1948.04143 -540.97819 1005.37285 0.00658 0.00000 0.00000 0.00000 - C 3.62429 1.70181 1.80367 -0.02716 0.00815 -0.00035 -409.00856 422.80998 244.86387 0.01055 0.00000 0.00000 0.00000 - C 4.43287 2.63707 2.56819 0.06138 -0.00771 0.05519 -61.13751 -612.99288 -528.97300 0.00742 0.00000 0.00000 0.00000 - C 3.61938 -0.02877 -0.01084 0.03985 -0.03075 0.03634 1040.93382 525.95948 -739.09757 -0.00838 0.00000 0.00000 0.00000 - C 4.54706 0.83163 0.98677 -0.01783 0.07694 -0.10561 379.73741 -1295.00294 1508.37604 0.00084 0.00000 0.00000 0.00000 -16 -time= 52.000 (fs) Energy= -92.26687 (Hartree) Temperature= 2331.679 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13765 3.59204 3.58084 0.04456 0.00733 -0.04552 -138.69225 -1224.95133 2206.06647 0.01259 0.00000 0.00000 0.00000 - C 0.76982 4.41696 4.43666 0.02978 0.06351 -0.03420 491.30923 2206.54273 -857.76455 0.00185 0.00000 0.00000 0.00000 - C -0.05787 1.79300 1.80079 0.03869 -0.00830 0.01386 1467.98146 1382.64934 972.91110 0.00185 0.00000 0.00000 0.00000 - C 0.77114 2.79882 2.64528 0.07065 -0.04769 0.02990 -734.80666 -787.85597 -711.16269 -0.02320 0.00000 0.00000 0.00000 - C 1.66855 -0.00097 1.63332 0.04532 -0.01075 0.08910 -2151.80821 1150.60307 1414.78342 -0.00770 0.00000 0.00000 0.00000 - C 2.63864 0.92082 2.64869 -0.06069 0.01597 0.00691 1020.43535 1341.82615 -1467.55950 -0.00661 0.00000 0.00000 0.00000 - C 1.80612 1.89992 3.60720 -0.05058 -0.06788 -0.03998 4.01021 -172.06837 -1709.62313 -0.00150 0.00000 0.00000 0.00000 - C 2.66711 2.67806 4.46575 -0.00337 0.03206 -0.03815 -1105.46594 -498.42201 -1608.91531 0.01644 0.00000 0.00000 0.00000 - C 1.84050 1.72414 0.01633 -0.03313 0.01608 -0.01408 533.63981 -2183.46396 1613.11780 -0.02100 0.00000 0.00000 0.00000 - C 2.73155 2.67539 0.90840 -0.05114 -0.05772 0.00437 -3632.74177 482.56133 -2277.98647 0.00077 0.00000 0.00000 0.00000 - C 1.86870 3.58776 1.78011 -0.00666 -0.05537 0.06284 1489.76939 -668.43435 1065.11289 0.01061 0.00000 0.00000 0.00000 - C 2.79806 4.37990 2.72466 -0.07727 0.06583 -0.01827 1584.90676 -271.62601 940.39055 0.00109 0.00000 0.00000 0.00000 - C 3.61912 1.70633 1.80608 -0.02559 0.00866 -0.01879 -516.85467 452.19888 240.88536 0.01108 0.00000 0.00000 0.00000 - C 4.43479 2.63069 2.56522 0.05753 0.00091 0.06220 191.76154 -638.46737 -296.68708 0.00752 0.00000 0.00000 0.00000 - C 3.63133 -0.02483 -0.01666 0.03595 -0.04626 0.04796 1194.19949 394.30708 -582.26540 -0.00231 0.00000 0.00000 0.00000 - C 4.55008 0.82198 0.99736 -0.01330 0.08343 -0.10817 302.35626 -965.39922 1058.69654 -0.00148 0.00000 0.00000 0.00000 -16 -time= 53.000 (fs) Energy= -92.26712 (Hartree) Temperature= 2309.088 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13719 3.58028 3.60068 0.03606 0.03139 -0.08081 46.11176 -1175.16312 1983.92556 0.00858 0.00000 0.00000 0.00000 - C 0.77587 4.44128 4.42681 0.02503 0.03566 -0.00569 605.37467 2431.61632 -984.22793 0.00097 0.00000 0.00000 0.00000 - C -0.04184 1.80627 1.81093 0.01511 -0.01168 -0.00853 1602.85684 1326.42807 1014.11556 0.00284 0.00000 0.00000 0.00000 - C 0.76681 2.78911 2.63951 0.08126 -0.03721 0.04885 -433.43957 -970.73438 -577.08082 -0.01997 0.00000 0.00000 0.00000 - C 1.64924 0.00991 1.65089 0.06304 -0.01322 0.06181 -1931.52984 1088.07976 1757.46606 -0.00856 0.00000 0.00000 0.00000 - C 2.64619 0.93468 2.63453 -0.06657 -0.00383 0.02696 754.92411 1385.82047 -1415.63028 -0.00481 0.00000 0.00000 0.00000 - C 1.80409 1.89545 3.58874 -0.05172 -0.06982 -0.03461 -203.68513 -447.67407 -1846.11776 0.00095 0.00000 0.00000 0.00000 - C 2.65609 2.67447 4.44835 0.00289 0.04416 -0.01697 -1101.72359 -358.86875 -1739.52865 0.01501 0.00000 0.00000 0.00000 - C 1.84438 1.70332 0.03162 -0.03907 0.02759 -0.03612 388.97636 -2082.39395 1529.44488 -0.02097 0.00000 0.00000 0.00000 - C 2.69371 2.67777 0.88616 -0.02026 -0.06644 0.03744 -3784.30928 238.13452 -2223.45739 0.00558 0.00000 0.00000 0.00000 - C 1.88309 3.57891 1.79316 -0.02850 -0.04384 0.04633 1438.33122 -884.72616 1305.72415 0.00803 0.00000 0.00000 0.00000 - C 2.81048 4.37992 2.73316 -0.06691 0.06267 -0.02072 1242.35306 2.77608 850.35801 -0.00395 0.00000 0.00000 0.00000 - C 3.61299 1.71114 1.80768 -0.02179 0.00956 -0.03637 -613.70528 480.51176 159.95915 0.01139 0.00000 0.00000 0.00000 - C 4.43903 2.62444 2.56485 0.05055 0.00773 0.06684 424.43390 -624.41957 -36.81495 0.00743 0.00000 0.00000 0.00000 - C 3.64455 -0.02285 -0.02042 0.02869 -0.05680 0.05546 1322.26551 198.27460 -376.18719 0.00230 0.00000 0.00000 0.00000 - C 4.55251 0.81590 1.00334 -0.00752 0.08412 -0.10421 242.76524 -607.66158 598.05159 -0.00482 0.00000 0.00000 0.00000 -16 -time= 54.000 (fs) Energy= -92.26063 (Hartree) Temperature= 2165.423 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13526 3.57007 3.61678 0.02825 0.05087 -0.10787 192.46349 -1020.99699 1609.99702 0.00384 0.00000 0.00000 0.00000 - C 0.78282 4.46652 4.41696 0.01852 0.00549 0.02340 694.34811 2524.02364 -985.79318 0.00051 0.00000 0.00000 0.00000 - C -0.02555 1.81876 1.82050 -0.00937 -0.01519 -0.03071 1629.33811 1249.51824 957.04148 0.00438 0.00000 0.00000 0.00000 - C 0.76589 2.77810 2.63586 0.09068 -0.02588 0.06601 -91.69615 -1101.57225 -364.56285 -0.01462 0.00000 0.00000 0.00000 - C 1.63293 0.02001 1.67061 0.07699 -0.01196 0.03365 -1631.37854 1010.08682 1971.69583 -0.00788 0.00000 0.00000 0.00000 - C 2.65085 0.94807 2.62179 -0.07054 -0.02371 0.04353 466.03448 1339.69427 -1274.17915 -0.00355 0.00000 0.00000 0.00000 - C 1.79998 1.88821 3.56927 -0.05097 -0.06774 -0.02729 -410.76991 -723.33451 -1947.01236 0.00385 0.00000 0.00000 0.00000 - C 2.64544 2.67276 4.43064 0.00979 0.05163 0.00298 -1065.76129 -170.41886 -1770.59868 0.01250 0.00000 0.00000 0.00000 - C 1.84659 1.68408 0.04510 -0.04256 0.03842 -0.05785 220.60956 -1923.82698 1348.22576 -0.02079 0.00000 0.00000 0.00000 - C 2.65587 2.67738 0.86595 0.01156 -0.06901 0.06592 -3784.10795 -38.80485 -2021.41790 0.01011 0.00000 0.00000 0.00000 - C 1.89599 3.56846 1.80783 -0.05022 -0.02982 0.02842 1290.13523 -1044.54907 1466.56559 0.00448 0.00000 0.00000 0.00000 - C 2.81990 4.38251 2.74063 -0.05342 0.05496 -0.02104 941.39405 258.95401 747.02397 -0.00841 0.00000 0.00000 0.00000 - C 3.60609 1.71623 1.80776 -0.01652 0.01101 -0.05141 -689.38837 509.03485 7.82045 0.01199 0.00000 0.00000 0.00000 - C 4.44525 2.61865 2.56723 0.04118 0.01182 0.06873 621.73486 -579.09805 237.39101 0.00662 0.00000 0.00000 0.00000 - C 3.65865 -0.02323 -0.02184 0.01836 -0.06162 0.05883 1410.44543 -38.35638 -141.05436 0.00535 0.00000 0.00000 0.00000 - C 4.55458 0.81340 1.00492 -0.00175 0.08029 -0.09556 206.59889 -250.35389 158.85738 -0.00837 0.00000 0.00000 0.00000 -16 -time= 55.000 (fs) Energy= -92.25016 (Hartree) Temperature= 1934.891 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13224 3.56222 3.62804 0.02070 0.06401 -0.12445 302.43980 -785.64402 1126.33689 -0.00108 0.00000 0.00000 0.00000 - C 0.79033 4.49130 4.40832 0.01007 -0.02423 0.05018 751.00975 2477.88516 -863.47050 0.00050 0.00000 0.00000 0.00000 - C -0.01008 1.83030 1.82856 -0.03218 -0.01828 -0.05022 1546.83105 1153.68820 805.84356 0.00621 0.00000 0.00000 0.00000 - C 0.76870 2.76633 2.63501 0.09741 -0.01469 0.07929 280.61690 -1177.04974 -85.37818 -0.00755 0.00000 0.00000 0.00000 - C 1.62020 0.02935 1.69116 0.08732 -0.00825 0.00715 -1273.01735 933.96698 2055.34876 -0.00606 0.00000 0.00000 0.00000 - C 2.65250 0.96014 2.61117 -0.07142 -0.04204 0.05513 165.68605 1206.68158 -1061.94408 -0.00240 0.00000 0.00000 0.00000 - C 1.79390 1.87842 3.54922 -0.04784 -0.06181 -0.01729 -607.46880 -979.82907 -2005.27208 0.00676 0.00000 0.00000 0.00000 - C 2.63547 2.67321 4.41354 0.01600 0.05449 0.01981 -996.83279 44.90213 -1710.22164 0.00862 0.00000 0.00000 0.00000 - C 1.84700 1.66693 0.05586 -0.04354 0.04853 -0.07782 41.02882 -1714.71703 1075.70617 -0.01949 0.00000 0.00000 0.00000 - C 2.61953 2.67419 0.84898 0.04315 -0.06523 0.08777 -3634.04292 -319.06799 -1697.54275 0.01237 0.00000 0.00000 0.00000 - C 1.90649 3.55709 1.82326 -0.06926 -0.01504 0.01124 1050.22519 -1137.62994 1542.65345 0.00028 0.00000 0.00000 0.00000 - C 2.82688 4.38727 2.74704 -0.03839 0.04357 -0.02015 697.91728 476.16887 640.97541 -0.01194 0.00000 0.00000 0.00000 - C 3.59871 1.72163 1.80574 -0.01090 0.01297 -0.06245 -737.99504 540.20178 -201.99741 0.01285 0.00000 0.00000 0.00000 - C 4.45298 2.61350 2.57234 0.03044 0.01278 0.06752 772.77749 -515.04172 511.29386 0.00511 0.00000 0.00000 0.00000 - C 3.67312 -0.02612 -0.02081 0.00598 -0.06066 0.05870 1446.96072 -288.52130 102.77721 0.00716 0.00000 0.00000 0.00000 - C 4.55652 0.81424 1.00257 0.00269 0.07312 -0.08403 193.86384 84.00611 -235.10868 -0.01133 0.00000 0.00000 0.00000 -16 -time= 56.000 (fs) Energy= -92.23950 (Hartree) Temperature= 1674.212 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12847 3.55721 3.63389 0.01346 0.07070 -0.13018 377.11553 -500.29016 584.41915 -0.00609 0.00000 0.00000 0.00000 - C 0.79801 4.51431 4.40200 -0.00004 -0.05110 0.07208 768.34407 2301.67666 -632.23736 0.00092 0.00000 0.00000 0.00000 - C 0.00359 1.84073 1.83432 -0.05112 -0.02024 -0.06474 1367.25012 1043.27687 576.06034 0.00783 0.00000 0.00000 0.00000 - C 0.77538 2.75433 2.63741 0.09951 -0.00482 0.08664 668.17913 -1199.66840 239.88080 0.00085 0.00000 0.00000 0.00000 - C 1.61142 0.03806 1.71136 0.09400 -0.00385 -0.01538 -877.75939 871.24415 2019.82766 -0.00412 0.00000 0.00000 0.00000 - C 2.65120 0.97012 2.60313 -0.06813 -0.05757 0.06082 -130.21664 997.89701 -804.33785 -0.00127 0.00000 0.00000 0.00000 - C 1.78607 1.86641 3.52909 -0.04183 -0.05238 -0.00440 -783.13302 -1200.40838 -2012.77338 0.00904 0.00000 0.00000 0.00000 - C 2.62646 2.67587 4.39778 0.02086 0.05317 0.03242 -900.49052 265.43010 -1575.99316 0.00399 0.00000 0.00000 0.00000 - C 1.84563 1.65230 0.06311 -0.04201 0.05790 -0.09404 -137.49734 -1463.16895 725.11812 -0.01659 0.00000 0.00000 0.00000 - C 2.58608 2.66845 0.83610 0.07209 -0.05623 0.10126 -3344.38271 -574.31899 -1287.15626 0.01222 0.00000 0.00000 0.00000 - C 1.91384 3.54546 1.83865 -0.08353 -0.00077 -0.00375 735.30911 -1162.94303 1539.87443 -0.00438 0.00000 0.00000 0.00000 - C 2.83207 4.39366 2.75243 -0.02364 0.02968 -0.01917 519.72671 638.71300 538.76335 -0.01423 0.00000 0.00000 0.00000 - C 3.59112 1.72739 1.80124 -0.00615 0.01484 -0.06841 -759.23355 576.21352 -449.88624 0.01384 0.00000 0.00000 0.00000 - C 4.46170 2.60904 2.58004 0.01923 0.01118 0.06296 872.34899 -446.65641 769.92642 0.00317 0.00000 0.00000 0.00000 - C 3.68738 -0.03138 -0.01742 -0.00726 -0.05473 0.05585 1425.78637 -526.14974 338.31841 0.00813 0.00000 0.00000 0.00000 - C 4.55850 0.81803 0.99688 0.00473 0.06367 -0.07131 198.65313 379.15274 -569.80444 -0.01331 0.00000 0.00000 0.00000 -16 -time= 57.000 (fs) Energy= -92.23217 (Hartree) Temperature= 1442.138 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12428 3.55526 3.63424 0.00679 0.07167 -0.12603 418.79173 -195.63867 35.16248 -0.01125 0.00000 0.00000 0.00000 - C 0.80543 4.53446 4.39882 -0.01095 -0.07369 0.08717 741.66648 2014.91804 -317.73578 0.00203 0.00000 0.00000 0.00000 - C 0.01472 1.84999 1.83725 -0.06469 -0.02055 -0.07285 1112.41853 925.23817 292.98789 0.00910 0.00000 0.00000 0.00000 - C 0.78587 2.74255 2.64324 0.09540 0.00312 0.08662 1049.47694 -1177.82140 583.51575 0.00980 0.00000 0.00000 0.00000 - C 1.60676 0.04632 1.73023 0.09732 -0.00044 -0.03277 -465.61253 825.74482 1887.61553 -0.00282 0.00000 0.00000 0.00000 - C 2.64718 0.97742 2.59783 -0.06032 -0.06944 0.06031 -402.61005 729.74922 -529.65708 0.00008 0.00000 0.00000 0.00000 - C 1.77681 1.85269 3.50948 -0.03284 -0.04027 0.01119 -926.19293 -1371.75870 -1961.51378 0.01028 0.00000 0.00000 0.00000 - C 2.61862 2.68059 4.38388 0.02411 0.04836 0.04084 -784.77694 472.47161 -1390.14852 -0.00066 0.00000 0.00000 0.00000 - C 1.84259 1.64053 0.06629 -0.03865 0.06605 -0.10476 -303.49864 -1177.36908 317.87650 -0.01244 0.00000 0.00000 0.00000 - C 2.55672 2.66062 0.82779 0.09700 -0.04370 0.10667 -2936.33210 -782.89274 -831.55615 0.01030 0.00000 0.00000 0.00000 - C 1.91755 3.53420 1.85337 -0.09155 0.01219 -0.01568 370.54229 -1125.87370 1471.44444 -0.00924 0.00000 0.00000 0.00000 - C 2.83613 4.40104 2.75685 -0.01094 0.01479 -0.01916 405.74155 737.47114 442.16558 -0.01547 0.00000 0.00000 0.00000 - C 3.58354 1.73356 1.79411 -0.00291 0.01604 -0.06881 -758.12838 616.81934 -712.55461 0.01482 0.00000 0.00000 0.00000 - C 4.47091 2.60518 2.59003 0.00850 0.00802 0.05519 920.39068 -385.70082 999.06028 0.00143 0.00000 0.00000 0.00000 - C 3.70085 -0.03868 -0.01189 -0.02012 -0.04489 0.05118 1347.12573 -730.28389 553.44286 0.00863 0.00000 0.00000 0.00000 - C 4.56061 0.82428 0.98847 0.00399 0.05246 -0.05842 210.99766 624.92667 -840.10539 -0.01459 0.00000 0.00000 0.00000 -16 -time= 58.000 (fs) Energy= -92.23014 (Hartree) Temperature= 1278.125 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11997 3.55628 3.62946 0.00089 0.06811 -0.11372 431.05058 102.49790 -477.86851 -0.01643 0.00000 0.00000 0.00000 - C 0.81213 4.55089 4.39930 -0.02132 -0.09111 0.09418 670.15273 1642.44020 47.52698 0.00392 0.00000 0.00000 0.00000 - C 0.02281 1.85807 1.83711 -0.07221 -0.01890 -0.07390 809.26823 808.17989 -13.56007 0.00995 0.00000 0.00000 0.00000 - C 0.79986 2.73133 2.65238 0.08396 0.00910 0.07858 1398.43023 -1122.16066 913.68344 0.01814 0.00000 0.00000 0.00000 - C 1.60623 0.05426 1.74709 0.09750 0.00071 -0.04464 -53.63941 793.95318 1685.60897 -0.00237 0.00000 0.00000 0.00000 - C 2.64085 0.98163 2.59518 -0.04846 -0.07726 0.05399 -632.82982 421.34595 -265.70145 0.00201 0.00000 0.00000 0.00000 - C 1.76655 1.83784 3.49103 -0.02116 -0.02672 0.02873 -1025.79722 -1485.16154 -1844.78180 0.01026 0.00000 0.00000 0.00000 - C 2.61203 2.68711 4.37214 0.02615 0.04075 0.04599 -658.34776 651.61510 -1173.89740 -0.00516 0.00000 0.00000 0.00000 - C 1.83810 1.63187 0.06510 -0.03437 0.07255 -0.10863 -449.37988 -866.28550 -119.14303 -0.00796 0.00000 0.00000 0.00000 - C 2.53237 2.65130 0.82410 0.11662 -0.02950 0.10517 -2435.59522 -931.65671 -368.43822 0.00763 0.00000 0.00000 0.00000 - C 1.91740 3.52385 1.86691 -0.09275 0.02350 -0.02451 -14.61471 -1035.29013 1353.99175 -0.01346 0.00000 0.00000 0.00000 - C 2.83960 4.40874 2.76033 -0.00161 0.00021 -0.02069 346.52610 770.68844 348.10696 -0.01593 0.00000 0.00000 0.00000 - C 3.57611 1.74016 1.78445 -0.00137 0.01614 -0.06388 -742.34424 659.50496 -966.08957 0.01550 0.00000 0.00000 0.00000 - C 4.48012 2.60179 2.60190 -0.00107 0.00459 0.04462 921.31385 -339.01421 1186.51147 0.00028 0.00000 0.00000 0.00000 - C 3.71301 -0.04754 -0.00448 -0.03160 -0.03234 0.04534 1216.32077 -885.83241 740.85204 0.00894 0.00000 0.00000 0.00000 - C 4.56281 0.83243 0.97801 0.00067 0.03991 -0.04595 219.48576 815.17553 -1046.80156 -0.01530 0.00000 0.00000 0.00000 -16 -time= 59.000 (fs) Energy= -92.23346 (Hartree) Temperature= 1193.302 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11579 3.56003 3.62025 -0.00408 0.06111 -0.09532 418.45119 374.98928 -921.32193 -0.02115 0.00000 0.00000 0.00000 - C 0.81771 4.56300 4.40357 -0.02951 -0.10283 0.09259 558.42678 1210.97829 427.62712 0.00623 0.00000 0.00000 0.00000 - C 0.02767 1.86508 1.83398 -0.07387 -0.01563 -0.06831 485.87053 701.11664 -313.00499 0.01034 0.00000 0.00000 0.00000 - C 0.81672 2.72090 2.66436 0.06523 0.01405 0.06303 1686.32143 -1042.87178 1197.81313 0.02468 0.00000 0.00000 0.00000 - C 1.60967 0.06193 1.76150 0.09462 -0.00112 -0.05121 343.93770 766.94448 1440.76433 -0.00248 0.00000 0.00000 0.00000 - C 2.63279 0.98255 2.59481 -0.03365 -0.08085 0.04312 -805.52671 92.10571 -36.82630 0.00413 0.00000 0.00000 0.00000 - C 1.75582 1.82247 3.47444 -0.00740 -0.01298 0.04713 -1072.90650 -1537.46911 -1658.82877 0.00975 0.00000 0.00000 0.00000 - C 2.60676 2.69503 4.36271 0.02748 0.03113 0.04897 -527.42645 792.41481 -943.23858 -0.00968 0.00000 0.00000 0.00000 - C 1.83238 1.62647 0.05954 -0.03007 0.07683 -0.10492 -571.82492 -539.22788 -555.50717 -0.00407 0.00000 0.00000 0.00000 - C 2.51366 2.64114 0.82482 0.13040 -0.01553 0.09805 -1870.65167 -1016.13488 71.90833 0.00519 0.00000 0.00000 0.00000 - C 1.91350 3.51484 1.87894 -0.08735 0.03300 -0.03060 -390.26218 -900.85224 1203.33799 -0.01628 0.00000 0.00000 0.00000 - C 2.84287 4.41617 2.76284 0.00369 -0.01289 -0.02365 326.97583 742.52620 250.88186 -0.01580 0.00000 0.00000 0.00000 - C 3.56892 1.74716 1.77256 -0.00124 0.01505 -0.05453 -719.88376 700.19490 -1188.98392 0.01564 0.00000 0.00000 0.00000 - C 4.48894 2.59871 2.61512 -0.00917 0.00205 0.03183 882.24119 -307.54184 1322.60237 -0.00014 0.00000 0.00000 0.00000 - C 3.72344 -0.05737 0.00449 -0.04099 -0.01819 0.03859 1042.29366 -983.56810 896.67230 0.00900 0.00000 0.00000 0.00000 - C 4.56495 0.84190 0.96607 -0.00457 0.02630 -0.03414 213.96387 946.39550 -1193.89576 -0.01536 0.00000 0.00000 0.00000 -16 -time= 60.000 (fs) Energy= -92.24057 (Hartree) Temperature= 1172.572 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11193 3.56612 3.60752 -0.00770 0.05157 -0.07255 385.87141 608.42203 -1272.43878 -0.02466 0.00000 0.00000 0.00000 - C 0.82189 4.57047 4.41144 -0.03445 -0.10845 0.08271 417.33840 747.44362 786.41280 0.00842 0.00000 0.00000 0.00000 - C 0.02934 1.87119 1.82820 -0.07061 -0.01166 -0.05733 167.72037 610.81890 -578.08504 0.01042 0.00000 0.00000 0.00000 - C 0.83558 2.71145 2.67843 0.04040 0.01898 0.04169 1885.85967 -945.52735 1407.02221 0.02849 0.00000 0.00000 0.00000 - C 1.61681 0.06926 1.77327 0.08875 -0.00598 -0.05337 714.47247 732.94345 1177.37956 -0.00269 0.00000 0.00000 0.00000 - C 2.62368 0.98016 2.59620 -0.01721 -0.08027 0.02938 -910.77852 -239.16290 139.28925 0.00595 0.00000 0.00000 0.00000 - C 1.74521 1.80716 3.46040 0.00764 -0.00037 0.06494 -1061.40459 -1530.64333 -1403.87129 0.00971 0.00000 0.00000 0.00000 - C 2.60280 2.70391 4.35562 0.02842 0.02042 0.05068 -395.53100 888.20094 -708.45802 -0.01426 0.00000 0.00000 0.00000 - C 1.82566 1.62441 0.04995 -0.02607 0.07819 -0.09353 -671.55460 -206.77101 -959.67906 -0.00126 0.00000 0.00000 0.00000 - C 2.50096 2.63074 0.82949 0.13798 -0.00285 0.08624 -1269.60324 -1039.78756 466.53149 0.00346 0.00000 0.00000 0.00000 - C 1.90621 3.50752 1.88927 -0.07610 0.04052 -0.03446 -729.27360 -732.14683 1032.67734 -0.01723 0.00000 0.00000 0.00000 - C 2.84616 4.42279 2.76429 0.00484 -0.02357 -0.02759 329.45498 661.73013 145.15810 -0.01533 0.00000 0.00000 0.00000 - C 3.56195 1.75450 1.75892 -0.00186 0.01279 -0.04210 -697.03555 734.31391 -1364.38417 0.01528 0.00000 0.00000 0.00000 - C 4.49705 2.59584 2.62913 -0.01570 0.00130 0.01763 811.14188 -287.24932 1400.50117 -0.00009 0.00000 0.00000 0.00000 - C 3.73180 -0.06757 0.01467 -0.04806 -0.00337 0.03086 836.01512 -1019.24733 1018.38374 0.00878 0.00000 0.00000 0.00000 - C 4.56682 0.85206 0.95320 -0.01099 0.01223 -0.02284 187.30679 1016.66267 -1286.43929 -0.01498 0.00000 0.00000 0.00000 -16 -time= 61.000 (fs) Energy= -92.24902 (Hartree) Temperature= 1184.682 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10853 3.57405 3.59236 -0.00971 0.04006 -0.04719 339.65856 793.65750 -1516.56748 -0.02679 0.00000 0.00000 0.00000 - C 0.82450 4.57326 4.42234 -0.03579 -0.10799 0.06567 261.48002 278.62339 1090.65399 0.01016 0.00000 0.00000 0.00000 - C 0.02810 1.87658 1.82032 -0.06361 -0.00813 -0.04280 -124.87346 539.67464 -787.82747 0.01010 0.00000 0.00000 0.00000 - C 0.85534 2.70313 2.69363 0.01175 0.02451 0.01716 1975.64268 -831.29504 1520.56969 0.02958 0.00000 0.00000 0.00000 - C 1.62727 0.07606 1.78242 0.07993 -0.01335 -0.05218 1046.25968 680.02108 914.67428 -0.00284 0.00000 0.00000 0.00000 - C 2.61424 0.97461 2.59873 -0.00052 -0.07538 0.01459 -944.52434 -554.97298 252.79199 0.00743 0.00000 0.00000 0.00000 - C 1.73532 1.79244 3.44955 0.02296 0.01012 0.08058 -988.50162 -1471.80765 -1085.55225 0.01048 0.00000 0.00000 0.00000 - C 2.60016 2.71328 4.35087 0.02901 0.00935 0.05175 -264.60968 936.17476 -475.27047 -0.01833 0.00000 0.00000 0.00000 - C 1.81816 1.62559 0.03694 -0.02209 0.07610 -0.07486 -750.61957 118.42181 -1301.11769 0.00058 0.00000 0.00000 0.00000 - C 2.49436 2.62064 0.83746 0.13884 0.00816 0.07061 -660.21995 -1010.32871 797.66088 0.00248 0.00000 0.00000 0.00000 - C 1.89612 3.50213 1.89779 -0.06022 0.04589 -0.03662 -1008.86462 -538.97567 852.29072 -0.01638 0.00000 0.00000 0.00000 - C 2.84952 4.42819 2.76457 0.00216 -0.03120 -0.03186 336.27975 540.28806 27.52878 -0.01488 0.00000 0.00000 0.00000 - C 3.55518 1.76208 1.74410 -0.00231 0.00943 -0.02779 -676.98296 757.41963 -1481.44862 0.01435 0.00000 0.00000 0.00000 - C 4.50421 2.59313 2.64329 -0.02097 0.00257 0.00271 715.79400 -270.57103 1416.79408 0.00027 0.00000 0.00000 0.00000 - C 3.73788 -0.07749 0.02570 -0.05263 0.01114 0.02208 608.52177 -992.69347 1103.34265 0.00804 0.00000 0.00000 0.00000 - C 4.56818 0.86233 0.93992 -0.01798 -0.00167 -0.01172 135.55975 1026.36368 -1328.52308 -0.01423 0.00000 0.00000 0.00000 -16 -time= 62.000 (fs) Energy= -92.25636 (Hartree) Temperature= 1194.752 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10566 3.58330 3.57589 -0.00979 0.02704 -0.02076 286.99877 924.25445 -1646.97437 -0.02775 0.00000 0.00000 0.00000 - C 0.82556 4.57156 4.43547 -0.03422 -0.10182 0.04338 106.28913 -169.99632 1312.94125 0.01115 0.00000 0.00000 0.00000 - C 0.02432 1.88143 1.81102 -0.05408 -0.00614 -0.02664 -377.28690 485.19235 -929.66603 0.00927 0.00000 0.00000 0.00000 - C 0.87478 2.69615 2.70892 -0.01772 0.03077 -0.00771 1944.31384 -698.56177 1529.07034 0.02890 0.00000 0.00000 0.00000 - C 1.64056 0.08204 1.78908 0.06838 -0.02269 -0.04879 1328.42867 598.74473 666.53677 -0.00287 0.00000 0.00000 0.00000 - C 2.60516 0.96623 2.60175 0.01523 -0.06621 0.00046 -908.46920 -838.03110 301.74105 0.00875 0.00000 0.00000 0.00000 - C 1.72677 1.77873 3.44239 0.03764 0.01804 0.09249 -855.54079 -1371.68591 -715.57960 0.01164 0.00000 0.00000 0.00000 - C 2.59879 2.72264 4.34841 0.02927 -0.00145 0.05248 -136.14918 936.62133 -246.55264 -0.02121 0.00000 0.00000 0.00000 - C 1.81006 1.62981 0.02141 -0.01717 0.07016 -0.05026 -809.71053 422.08872 -1552.29158 0.00198 0.00000 0.00000 0.00000 - C 2.49365 2.61127 0.84798 0.13268 0.01797 0.05188 -70.91332 -936.66142 1051.74181 0.00224 0.00000 0.00000 0.00000 - C 1.88400 3.49881 1.90449 -0.04115 0.04904 -0.03766 -1212.08323 -331.30878 669.70185 -0.01462 0.00000 0.00000 0.00000 - C 2.85284 4.43211 2.76354 -0.00373 -0.03539 -0.03583 331.83014 392.30793 -102.67205 -0.01466 0.00000 0.00000 0.00000 - C 3.54859 1.76973 1.72876 -0.00151 0.00485 -0.01263 -658.87789 765.34698 -1534.67658 0.01281 0.00000 0.00000 0.00000 - C 4.51024 2.59064 2.65700 -0.02541 0.00591 -0.01226 602.40323 -249.20618 1370.91643 0.00086 0.00000 0.00000 0.00000 - C 3.74159 -0.08657 0.03719 -0.05471 0.02453 0.01246 371.18923 -907.65507 1148.52026 0.00663 0.00000 0.00000 0.00000 - C 4.56875 0.87211 0.92669 -0.02508 -0.01472 -0.00063 57.57802 978.55005 -1322.75692 -0.01312 0.00000 0.00000 0.00000 -16 -time= 63.000 (fs) Energy= -92.26080 (Hartree) Temperature= 1175.159 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10330 3.59326 3.55925 -0.00793 0.01280 0.00532 235.97027 995.97968 -1663.67157 -0.02781 0.00000 0.00000 0.00000 - C 0.82520 4.56580 4.44982 -0.03068 -0.09053 0.01834 -36.30053 -575.36788 1434.91892 0.01119 0.00000 0.00000 0.00000 - C 0.01852 1.88584 1.80103 -0.04302 -0.00626 -0.01054 -580.53076 440.51028 -999.51604 0.00828 0.00000 0.00000 0.00000 - C 0.89271 2.69069 2.72328 -0.04524 0.03714 -0.03019 1793.35912 -545.34303 1435.31513 0.02715 0.00000 0.00000 0.00000 - C 1.65607 0.08687 1.79350 0.05451 -0.03307 -0.04419 1551.36281 482.39388 441.68515 -0.00277 0.00000 0.00000 0.00000 - C 2.59706 0.95551 2.60466 0.02906 -0.05302 -0.01161 -809.28292 -1071.88271 291.28185 0.00985 0.00000 0.00000 0.00000 - C 1.72009 1.76630 3.43927 0.05046 0.02354 0.09914 -667.76265 -1242.46844 -311.70919 0.01273 0.00000 0.00000 0.00000 - C 2.59868 2.73157 4.34817 0.02905 -0.01160 0.05275 -11.68032 892.45175 -23.93693 -0.02276 0.00000 0.00000 0.00000 - C 1.80160 1.63670 0.00449 -0.01041 0.06022 -0.02183 -845.78205 689.00348 -1692.35474 0.00342 0.00000 0.00000 0.00000 - C 2.49835 2.60302 0.86017 0.11967 0.02733 0.03092 469.68428 -825.55636 1218.83497 0.00250 0.00000 0.00000 0.00000 - C 1.87071 3.49762 1.90939 -0.02038 0.04976 -0.03797 -1328.82290 -119.12793 489.77356 -0.01249 0.00000 0.00000 0.00000 - C 2.85588 4.43444 2.76110 -0.01200 -0.03615 -0.03899 303.51195 232.97670 -243.58049 -0.01493 0.00000 0.00000 0.00000 - C 3.54221 1.77727 1.71353 0.00129 -0.00103 0.00273 -637.70123 753.71073 -1523.04038 0.01099 0.00000 0.00000 0.00000 - C 4.51499 2.58849 2.66965 -0.02947 0.01108 -0.02655 475.20387 -215.05129 1265.19178 0.00155 0.00000 0.00000 0.00000 - C 3.74294 -0.09428 0.04871 -0.05436 0.03605 0.00215 134.78231 -771.17347 1151.99263 0.00490 0.00000 0.00000 0.00000 - C 4.56829 0.88090 0.91398 -0.03185 -0.02626 0.01050 -46.01125 878.94460 -1271.18464 -0.01180 0.00000 0.00000 0.00000 -16 -time= 64.000 (fs) Energy= -92.26162 (Hartree) Temperature= 1112.664 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10136 3.60332 3.54352 -0.00424 -0.00226 0.02987 194.38093 1006.36692 -1572.89671 -0.02700 0.00000 0.00000 0.00000 - C 0.82361 4.55662 4.46432 -0.02631 -0.07526 -0.00707 -158.67415 -917.96257 1449.47850 0.01027 0.00000 0.00000 0.00000 - C 0.01122 1.88981 1.79102 -0.03120 -0.00852 0.00423 -730.21607 396.85054 -1000.60686 0.00783 0.00000 0.00000 0.00000 - C 0.90807 2.68697 2.73581 -0.06854 0.04251 -0.04843 1535.92974 -372.30372 1253.38536 0.02464 0.00000 0.00000 0.00000 - C 1.67315 0.09015 1.79594 0.03885 -0.04364 -0.03919 1707.83572 328.42336 244.42819 -0.00254 0.00000 0.00000 0.00000 - C 2.59049 0.94309 2.60698 0.04032 -0.03643 -0.02074 -657.63645 -1241.92903 232.14657 0.01060 0.00000 0.00000 0.00000 - C 1.71574 1.75535 3.44030 0.06044 0.02751 0.09967 -435.37205 -1095.47634 102.64495 0.01327 0.00000 0.00000 0.00000 - C 2.59975 2.73965 4.35007 0.02822 -0.02081 0.05252 106.75370 808.34811 190.64121 -0.02319 0.00000 0.00000 0.00000 - C 1.79308 1.64574 -0.01261 -0.00132 0.04669 0.00793 -852.42754 904.15237 -1710.30018 0.00502 0.00000 0.00000 0.00000 - C 2.50770 2.59621 0.87310 0.10055 0.03688 0.00851 934.96219 -680.56231 1293.29236 0.00306 0.00000 0.00000 0.00000 - C 1.85715 3.49850 1.91254 0.00039 0.04826 -0.03782 -1355.73204 87.28805 315.66353 -0.01032 0.00000 0.00000 0.00000 - C 2.85830 4.43521 2.75719 -0.02178 -0.03384 -0.04082 242.63460 76.92031 -391.30981 -0.01595 0.00000 0.00000 0.00000 - C 3.53615 1.78445 1.69904 0.00654 -0.00816 0.01794 -605.61966 718.16716 -1448.60542 0.00929 0.00000 0.00000 0.00000 - C 4.51835 2.58688 2.68071 -0.03331 0.01760 -0.03956 336.46193 -161.24049 1105.06394 0.00212 0.00000 0.00000 0.00000 - C 3.74204 -0.10021 0.05983 -0.05196 0.04531 -0.00857 -90.55754 -593.12013 1112.76938 0.00329 0.00000 0.00000 0.00000 - C 4.56656 0.88826 0.90222 -0.03783 -0.03581 0.02153 -172.72331 736.07777 -1175.79501 -0.01039 0.00000 0.00000 0.00000 -16 -time= 65.000 (fs) Energy= -92.25932 (Hartree) Temperature= 1010.061 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09966 3.61287 3.52966 0.00067 -0.01738 0.05149 169.35413 954.91861 -1385.88029 -0.02557 0.00000 0.00000 0.00000 - C 0.82103 4.54478 4.47792 -0.02174 -0.05734 -0.03039 -258.21393 -1184.01253 1359.94681 0.00883 0.00000 0.00000 0.00000 - C 0.00296 1.89326 1.78161 -0.01909 -0.01263 0.01691 -825.49855 345.67225 -941.45204 0.00814 0.00000 0.00000 0.00000 - C 0.92002 2.68513 2.74586 -0.08578 0.04569 -0.06129 1194.27045 -184.60994 1004.66562 0.02172 0.00000 0.00000 0.00000 - C 1.69108 0.09153 1.79670 0.02195 -0.05348 -0.03442 1793.60017 137.97119 75.53332 -0.00222 0.00000 0.00000 0.00000 - C 2.58582 0.92972 2.60836 0.04885 -0.01760 -0.02633 -466.50286 -1337.20709 138.44040 0.01114 0.00000 0.00000 0.00000 - C 1.71402 1.74597 3.44532 0.06658 0.03101 0.09402 -172.13262 -938.10405 501.77859 0.01282 0.00000 0.00000 0.00000 - C 2.60191 2.74655 4.35403 0.02681 -0.02902 0.05153 216.79660 690.14730 395.20139 -0.02267 0.00000 0.00000 0.00000 - C 1.78486 1.65629 -0.02868 0.00968 0.03050 0.03625 -821.66102 1055.15354 -1606.31487 0.00657 0.00000 0.00000 0.00000 - C 2.52073 2.59119 0.88584 0.07669 0.04692 -0.01411 1302.95627 -502.67956 1273.38058 0.00396 0.00000 0.00000 0.00000 - C 1.84418 3.50128 1.91404 0.01959 0.04474 -0.03734 -1296.87497 278.94266 149.32666 -0.00846 0.00000 0.00000 0.00000 - C 2.85975 4.43458 2.75179 -0.03203 -0.02894 -0.04102 144.55728 -63.28532 -540.07008 -0.01753 0.00000 0.00000 0.00000 - C 3.53062 1.79100 1.68589 0.01418 -0.01641 0.03264 -553.41160 654.93946 -1315.12481 0.00778 0.00000 0.00000 0.00000 - C 4.52023 2.58605 2.68969 -0.03691 0.02471 -0.05058 187.79260 -83.24036 898.49721 0.00228 0.00000 0.00000 0.00000 - C 3.73907 -0.10406 0.07015 -0.04797 0.05212 -0.01958 -296.75342 -384.79786 1031.32414 0.00201 0.00000 0.00000 0.00000 - C 4.56338 0.89386 0.89183 -0.04246 -0.04302 0.03215 -318.27853 560.19168 -1039.25263 -0.00878 0.00000 0.00000 0.00000 -16 -time= 66.000 (fs) Energy= -92.25543 (Hartree) Temperature= 884.885 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09801 3.62131 3.51847 0.00619 -0.03176 0.06896 165.18741 844.51142 -1119.25889 -0.02382 0.00000 0.00000 0.00000 - C 0.81768 4.53112 4.48971 -0.01707 -0.03821 -0.04991 -335.11625 -1366.35053 1179.83574 0.00726 0.00000 0.00000 0.00000 - C -0.00572 1.89607 1.77327 -0.00725 -0.01778 0.02714 -867.85827 280.04545 -833.46181 0.00898 0.00000 0.00000 0.00000 - C 0.92799 2.68521 2.75300 -0.09612 0.04579 -0.06840 797.15066 8.13382 714.41451 0.01872 0.00000 0.00000 0.00000 - C 1.70916 0.09069 1.79603 0.00450 -0.06166 -0.03012 1807.37832 -84.27459 -66.93533 -0.00180 0.00000 0.00000 0.00000 - C 2.58333 0.91620 2.60863 0.05468 0.00207 -0.02829 -248.92206 -1352.25504 26.07509 0.01149 0.00000 0.00000 0.00000 - C 1.71506 1.73824 3.45393 0.06838 0.03488 0.08281 104.84310 -773.14351 861.28224 0.01117 0.00000 0.00000 0.00000 - C 2.60508 2.75199 4.35990 0.02495 -0.03610 0.04955 316.46226 543.71742 587.20035 -0.02142 0.00000 0.00000 0.00000 - C 1.77738 1.66764 -0.04260 0.02140 0.01324 0.06069 -747.72510 1134.32927 -1392.10255 0.00787 0.00000 0.00000 0.00000 - C 2.53632 2.58827 0.89747 0.05029 0.05698 -0.03557 1558.91520 -291.61561 1162.80559 0.00531 0.00000 0.00000 0.00000 - C 1.83255 3.50577 1.91395 0.03579 0.03958 -0.03678 -1162.88236 448.36209 -8.05761 -0.00722 0.00000 0.00000 0.00000 - C 2.85984 4.43280 2.74496 -0.04187 -0.02213 -0.03936 9.09488 -177.74417 -683.42418 -0.01915 0.00000 0.00000 0.00000 - C 3.52589 1.79661 1.67461 0.02352 -0.02526 0.04642 -472.52057 561.03377 -1127.78033 0.00636 0.00000 0.00000 0.00000 - C 4.52054 2.58625 2.69625 -0.03978 0.03136 -0.05897 30.75807 20.31444 656.05502 0.00210 0.00000 0.00000 0.00000 - C 3.73429 -0.10564 0.07924 -0.04311 0.05642 -0.03041 -478.22241 -157.63876 908.78932 0.00100 0.00000 0.00000 0.00000 - C 4.55862 0.89749 0.88317 -0.04517 -0.04765 0.04190 -476.54289 362.57453 -865.43716 -0.00686 0.00000 0.00000 0.00000 -16 -time= 67.000 (fs) Energy= -92.25218 (Hartree) Temperature= 764.402 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09618 3.62812 3.51054 0.01140 -0.04449 0.08143 183.56868 681.01326 -793.59644 -0.02184 0.00000 0.00000 0.00000 - C 0.81378 4.51648 4.49900 -0.01203 -0.01925 -0.06453 -390.17279 -1464.40061 928.97849 0.00569 0.00000 0.00000 0.00000 - C -0.01433 1.89803 1.76638 0.00394 -0.02335 0.03490 -861.07726 196.52440 -688.96941 0.01021 0.00000 0.00000 0.00000 - C 0.93174 2.68714 2.75708 -0.09941 0.04255 -0.07012 375.12459 193.24521 407.96189 0.01575 0.00000 0.00000 0.00000 - C 1.72667 0.08738 1.79417 -0.01270 -0.06726 -0.02627 1750.89231 -330.39727 -186.04567 -0.00122 0.00000 0.00000 0.00000 - C 2.58316 0.90332 2.60773 0.05807 0.02080 -0.02685 -17.04948 -1287.82277 -89.46442 0.01153 0.00000 0.00000 0.00000 - C 1.71884 1.73224 3.46554 0.06567 0.03920 0.06751 377.53320 -599.84991 1160.96910 0.00849 0.00000 0.00000 0.00000 - C 2.60912 2.75574 4.36753 0.02289 -0.04200 0.04638 404.52355 375.09870 763.58404 -0.01970 0.00000 0.00000 0.00000 - C 1.77109 1.67905 -0.05348 0.03215 -0.00320 0.07915 -629.95118 1141.01029 -1088.61580 0.00878 0.00000 0.00000 0.00000 - C 2.55330 2.58778 0.90717 0.02376 0.06612 -0.05431 1698.13445 -48.78555 970.70630 0.00723 0.00000 0.00000 0.00000 - C 1.82286 3.51167 1.91239 0.04782 0.03339 -0.03622 -969.62055 590.11879 -156.55189 -0.00662 0.00000 0.00000 0.00000 - C 2.85823 4.43020 2.73681 -0.05046 -0.01417 -0.03573 -160.62209 -259.93711 -814.39506 -0.02042 0.00000 0.00000 0.00000 - C 3.52232 1.80096 1.66568 0.03320 -0.03377 0.05864 -357.56417 435.58410 -893.03278 0.00482 0.00000 0.00000 0.00000 - C 4.51922 2.58772 2.70015 -0.04128 0.03631 -0.06410 -131.42723 146.51405 390.22197 0.00170 0.00000 0.00000 0.00000 - C 3.72796 -0.10486 0.08672 -0.03804 0.05826 -0.04074 -632.78750 77.40673 748.09794 0.00027 0.00000 0.00000 0.00000 - C 4.55222 0.89904 0.87658 -0.04540 -0.04940 0.05012 -639.50452 154.67772 -659.84828 -0.00467 0.00000 0.00000 0.00000 -16 -time= 68.000 (fs) Energy= -92.25193 (Hartree) Temperature= 678.591 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09395 3.63286 3.50622 0.01558 -0.05472 0.08831 222.43895 473.39642 -431.52016 -0.01951 0.00000 0.00000 0.00000 - C 0.80955 4.50164 4.50531 -0.00627 -0.00167 -0.07386 -423.07591 -1483.24698 630.28436 0.00409 0.00000 0.00000 0.00000 - C -0.02243 1.89897 1.76119 0.01396 -0.02874 0.04028 -810.28664 94.05482 -519.59799 0.01150 0.00000 0.00000 0.00000 - C 0.93131 2.69072 2.75816 -0.09623 0.03638 -0.06719 -42.63022 357.90182 107.61771 0.01286 0.00000 0.00000 0.00000 - C 1.74296 0.08149 1.79132 -0.02888 -0.06945 -0.02260 1628.93143 -589.48466 -284.80029 -0.00044 0.00000 0.00000 0.00000 - C 2.58535 0.89180 2.60579 0.05926 0.03698 -0.02247 218.99700 -1151.56717 -194.43778 0.01102 0.00000 0.00000 0.00000 - C 1.72512 1.72807 3.47942 0.05884 0.04341 0.05002 628.46252 -416.79196 1387.82051 0.00516 0.00000 0.00000 0.00000 - C 2.61393 2.75764 4.37674 0.02094 -0.04663 0.04197 481.06246 189.88406 920.86387 -0.01759 0.00000 0.00000 0.00000 - C 1.76634 1.68987 -0.06072 0.04020 -0.01707 0.09039 -474.19458 1082.08886 -723.86958 0.00916 0.00000 0.00000 0.00000 - C 2.57056 2.58999 0.91429 -0.00025 0.07302 -0.06886 1726.00513 221.09599 711.73818 0.00937 0.00000 0.00000 0.00000 - C 1.81549 3.51869 1.90942 0.05487 0.02660 -0.03578 -736.68084 701.65241 -296.76687 -0.00648 0.00000 0.00000 0.00000 - C 2.85465 4.42713 2.72755 -0.05722 -0.00564 -0.03006 -358.45872 -306.78033 -926.13360 -0.02097 0.00000 0.00000 0.00000 - C 3.52023 1.80378 1.65949 0.04153 -0.04088 0.06846 -208.53618 281.30004 -619.26344 0.00334 0.00000 0.00000 0.00000 - C 4.51629 2.59059 2.70130 -0.04054 0.03845 -0.06556 -293.23440 287.76152 114.99837 0.00112 0.00000 0.00000 0.00000 - C 3.72035 -0.10176 0.09225 -0.03352 0.05765 -0.05010 -761.27700 310.36744 553.08268 -0.00031 0.00000 0.00000 0.00000 - C 4.54425 0.89852 0.87228 -0.04281 -0.04809 0.05602 -797.52301 -51.63229 -430.01599 -0.00235 0.00000 0.00000 0.00000 -16 -time= 69.000 (fs) Energy= -92.25643 (Hartree) Temperature= 651.971 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09118 3.63519 3.50566 0.01812 -0.06176 0.08924 277.10247 233.24792 -56.45671 -0.01682 0.00000 0.00000 0.00000 - C 0.80523 4.48732 4.50837 0.00058 0.01375 -0.07795 -431.91174 -1432.29348 306.61727 0.00238 0.00000 0.00000 0.00000 - C -0.02965 1.89871 1.75783 0.02254 -0.03351 0.04345 -722.04970 -26.00484 -335.84308 0.01256 0.00000 0.00000 0.00000 - C 0.92700 2.69563 2.75647 -0.08745 0.02800 -0.06061 -430.97360 491.59391 -168.69577 0.01007 0.00000 0.00000 0.00000 - C 1.75744 0.07301 1.78767 -0.04320 -0.06764 -0.01882 1448.69175 -848.02796 -365.09755 0.00064 0.00000 0.00000 0.00000 - C 2.58986 0.88223 2.60301 0.05840 0.04930 -0.01580 450.85886 -956.77823 -277.73234 0.00990 0.00000 0.00000 0.00000 - C 1.73355 1.72582 3.49479 0.04861 0.04672 0.03221 842.70890 -224.51912 1536.94533 0.00177 0.00000 0.00000 0.00000 - C 2.61941 2.75757 4.38730 0.01929 -0.04989 0.03620 547.37843 -6.43435 1055.48177 -0.01511 0.00000 0.00000 0.00000 - C 1.76342 1.69958 -0.06401 0.04437 -0.02689 0.09402 -292.64053 970.93592 -329.01907 0.00910 0.00000 0.00000 0.00000 - C 2.58714 2.59508 0.91834 -0.01933 0.07611 -0.07792 1658.06678 508.62875 405.15603 0.01122 0.00000 0.00000 0.00000 - C 1.81064 3.52651 1.90512 0.05652 0.01946 -0.03561 -485.48123 782.33474 -430.03331 -0.00651 0.00000 0.00000 0.00000 - C 2.84888 4.42396 2.71743 -0.06169 0.00300 -0.02239 -576.38606 -317.62809 -1011.73893 -0.02057 0.00000 0.00000 0.00000 - C 3.51991 1.80482 1.65632 0.04679 -0.04526 0.07485 -31.90936 104.74824 -317.39763 0.00193 0.00000 0.00000 0.00000 - C 4.51183 2.59492 2.69975 -0.03709 0.03703 -0.06312 -446.05424 432.55736 -154.99729 0.00045 0.00000 0.00000 0.00000 - C 3.71167 -0.09644 0.09554 -0.03003 0.05469 -0.05815 -867.43744 532.11427 328.74671 -0.00092 0.00000 0.00000 0.00000 - C 4.53485 0.89607 0.87042 -0.03697 -0.04372 0.05921 -939.96329 -244.47505 -185.93544 -0.00009 0.00000 0.00000 0.00000 -16 -time= 70.000 (fs) Energy= -92.26627 (Hartree) Temperature= 695.693 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08778 3.63493 3.50874 0.01866 -0.06499 0.08416 340.44622 -25.87496 308.01848 -0.01374 0.00000 0.00000 0.00000 - C 0.80110 4.47409 4.50817 0.00861 0.02648 -0.07722 -413.31446 -1322.96106 -20.79470 0.00047 0.00000 0.00000 0.00000 - C -0.03569 1.89710 1.75636 0.02931 -0.03734 0.04452 -603.55784 -160.82954 -146.74433 0.01300 0.00000 0.00000 0.00000 - C 0.91931 2.70150 2.75239 -0.07404 0.01845 -0.05137 -769.59795 587.03119 -408.00918 0.00739 0.00000 0.00000 0.00000 - C 1.76964 0.06210 1.78340 -0.05486 -0.06171 -0.01455 1219.54898 -1090.69904 -427.54313 0.00200 0.00000 0.00000 0.00000 - C 2.59657 0.87503 2.59970 0.05542 0.05694 -0.00758 671.14516 -720.92416 -331.18114 0.00817 0.00000 0.00000 0.00000 - C 1.74364 1.72556 3.51089 0.03602 0.04837 0.01549 1008.67621 -26.42387 1610.64960 -0.00124 0.00000 0.00000 0.00000 - C 2.62546 2.75549 4.39893 0.01793 -0.05163 0.02900 605.37246 -208.47129 1163.32416 -0.01201 0.00000 0.00000 0.00000 - C 1.76240 1.70783 -0.06336 0.04411 -0.03206 0.09030 -101.54773 825.79522 65.02368 0.00875 0.00000 0.00000 0.00000 - C 2.60232 2.60307 0.91908 -0.03200 0.07418 -0.08050 1517.94434 798.62062 74.21508 0.01230 0.00000 0.00000 0.00000 - C 1.80826 3.53483 1.89954 0.05287 0.01225 -0.03569 -237.92118 832.27719 -558.18556 -0.00649 0.00000 0.00000 0.00000 - C 2.84083 4.42102 2.70679 -0.06366 0.01123 -0.01289 -805.07079 -293.46274 -1064.58438 -0.01907 0.00000 0.00000 0.00000 - C 3.52151 1.80400 1.65630 0.04773 -0.04596 0.07717 159.24413 -82.65721 -1.55208 0.00047 0.00000 0.00000 0.00000 - C 4.50603 2.60059 2.69570 -0.03089 0.03203 -0.05691 -579.76222 566.82453 -405.02895 -0.00023 0.00000 0.00000 0.00000 - C 3.70210 -0.08909 0.09634 -0.02780 0.04947 -0.06440 -956.82583 734.34237 80.83738 -0.00172 0.00000 0.00000 0.00000 - C 4.52430 0.89195 0.87103 -0.02801 -0.03642 0.05939 -1054.77949 -412.58726 61.55508 0.00194 0.00000 0.00000 0.00000 -16 -time= 71.000 (fs) Energy= -92.28054 (Hartree) Temperature= 802.552 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08373 3.63204 3.51513 0.01719 -0.06402 0.07328 404.15491 -288.63244 638.94194 -0.01026 0.00000 0.00000 0.00000 - C 0.79746 4.46241 4.50483 0.01768 0.03612 -0.07201 -363.35046 -1167.78943 -333.31289 -0.00164 0.00000 0.00000 0.00000 - C -0.04032 1.89404 1.75676 0.03410 -0.04009 0.04358 -462.75326 -306.46939 39.58108 0.01262 0.00000 0.00000 0.00000 - C 0.90888 2.70791 2.74637 -0.05702 0.00840 -0.04044 -1042.46476 641.04143 -601.65251 0.00492 0.00000 0.00000 0.00000 - C 1.77917 0.04908 1.77869 -0.06320 -0.05168 -0.00975 953.18326 -1301.91845 -471.01848 0.00354 0.00000 0.00000 0.00000 - C 2.60529 0.87039 2.59620 0.05023 0.05956 0.00162 872.24606 -463.65825 -349.80667 0.00590 0.00000 0.00000 0.00000 - C 1.75483 1.72727 3.52705 0.02219 0.04794 0.00072 1118.87131 171.12229 1616.01716 -0.00371 0.00000 0.00000 0.00000 - C 2.63203 2.75138 4.41133 0.01674 -0.05173 0.02046 656.60661 -410.44953 1239.59670 -0.00808 0.00000 0.00000 0.00000 - C 1.76322 1.71450 -0.05907 0.03969 -0.03255 0.08035 81.35492 666.14205 429.59666 0.00814 0.00000 0.00000 0.00000 - C 2.61565 2.61378 0.91653 -0.03796 0.06664 -0.07643 1333.66749 1071.34478 -255.03142 0.01230 0.00000 0.00000 0.00000 - C 1.80811 3.54336 1.89271 0.04443 0.00513 -0.03595 -14.56611 852.30828 -682.78646 -0.00623 0.00000 0.00000 0.00000 - C 2.83049 4.41865 2.69600 -0.06302 0.01880 -0.00195 -1034.52216 -237.15863 -1078.43006 -0.01646 0.00000 0.00000 0.00000 - C 3.52498 1.80134 1.65942 0.04414 -0.04251 0.07510 347.48924 -266.12883 312.12560 -0.00104 0.00000 0.00000 0.00000 - C 4.49919 2.60735 2.68949 -0.02244 0.02391 -0.04746 -684.21146 676.70274 -621.28950 -0.00079 0.00000 0.00000 0.00000 - C 3.69175 -0.08000 0.09451 -0.02670 0.04221 -0.06845 -1035.19094 909.03770 -183.27429 -0.00287 0.00000 0.00000 0.00000 - C 4.51299 0.88649 0.87404 -0.01636 -0.02673 0.05657 -1130.51465 -545.49431 300.74314 0.00365 0.00000 0.00000 0.00000 -16 -time= 72.000 (fs) Energy= -92.29701 (Hartree) Temperature= 947.050 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07914 3.62666 3.52427 0.01406 -0.05884 0.05718 459.91634 -538.44190 914.47848 -0.00637 0.00000 0.00000 0.00000 - C 0.79467 4.45261 4.49869 0.02730 0.04245 -0.06283 -278.75776 -980.06273 -613.96527 -0.00382 0.00000 0.00000 0.00000 - C -0.04339 1.88945 1.75891 0.03692 -0.04161 0.04067 -307.95470 -458.45936 215.42883 0.01134 0.00000 0.00000 0.00000 - C 0.89651 2.71444 2.73893 -0.03756 -0.00146 -0.02848 -1237.56630 652.90581 -744.67883 0.00270 0.00000 0.00000 0.00000 - C 1.78580 0.03442 1.77375 -0.06772 -0.03826 -0.00467 663.18597 -1466.15538 -493.97345 0.00495 0.00000 0.00000 0.00000 - C 2.61575 0.86834 2.59289 0.04261 0.05739 0.01120 1045.85140 -205.35224 -330.78641 0.00342 0.00000 0.00000 0.00000 - C 1.76653 1.73087 3.54268 0.00818 0.04531 -0.01164 1169.96904 360.04249 1562.59805 -0.00564 0.00000 0.00000 0.00000 - C 2.63904 2.74532 4.42412 0.01537 -0.05008 0.01081 701.70671 -606.07681 1279.53650 -0.00357 0.00000 0.00000 0.00000 - C 1.76561 1.71960 -0.05165 0.03191 -0.02898 0.06556 239.81971 510.77915 741.14606 0.00720 0.00000 0.00000 0.00000 - C 2.62698 2.62683 0.91097 -0.03816 0.05381 -0.06615 1132.91058 1304.72338 -556.39205 0.01127 0.00000 0.00000 0.00000 - C 1.80978 3.55179 1.88466 0.03203 -0.00181 -0.03616 166.52287 843.47338 -804.73621 -0.00558 0.00000 0.00000 0.00000 - C 2.81795 4.41713 2.68552 -0.05979 0.02526 0.00984 -1254.26205 -152.34566 -1048.44620 -0.01298 0.00000 0.00000 0.00000 - C 3.53013 1.79704 1.66549 0.03677 -0.03522 0.06891 514.71844 -429.35807 606.48602 -0.00246 0.00000 0.00000 0.00000 - C 4.49168 2.61486 2.68157 -0.01270 0.01377 -0.03549 -751.34767 750.30610 -792.17241 -0.00103 0.00000 0.00000 0.00000 - C 3.68068 -0.06952 0.08996 -0.02631 0.03337 -0.06990 -1107.35982 1048.87876 -454.72770 -0.00439 0.00000 0.00000 0.00000 - C 4.50142 0.88014 0.87924 -0.00295 -0.01552 0.05075 -1157.35275 -634.85693 520.20458 0.00498 0.00000 0.00000 0.00000 -16 -time= 73.000 (fs) Energy= -92.31279 (Hartree) Temperature= 1091.978 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07412 3.61907 3.53542 0.00997 -0.04962 0.03691 501.10149 -758.72724 1115.16894 -0.00224 0.00000 0.00000 0.00000 - C 0.79309 4.44488 4.49021 0.03659 0.04536 -0.05027 -158.17100 -773.50043 -847.83769 -0.00599 0.00000 0.00000 0.00000 - C -0.04487 1.88334 1.76265 0.03779 -0.04186 0.03602 -147.27732 -611.50065 373.29215 0.00933 0.00000 0.00000 0.00000 - C 0.88303 2.72069 2.73058 -0.01679 -0.01084 -0.01621 -1347.23743 624.42411 -834.44853 0.00090 0.00000 0.00000 0.00000 - C 1.78945 0.01872 1.76879 -0.06805 -0.02238 0.00022 365.06982 -1570.63561 -495.68543 0.00603 0.00000 0.00000 0.00000 - C 2.62758 0.86869 2.59015 0.03264 0.05109 0.02072 1182.69870 35.05441 -273.68961 0.00111 0.00000 0.00000 0.00000 - C 1.77815 1.73619 3.55729 -0.00496 0.04053 -0.02152 1162.63736 531.74697 1461.20534 -0.00710 0.00000 0.00000 0.00000 - C 2.64644 2.73744 4.43691 0.01341 -0.04665 0.00040 739.82791 -788.38929 1279.15946 0.00094 0.00000 0.00000 0.00000 - C 1.76922 1.72336 -0.04184 0.02203 -0.02241 0.04760 361.13239 375.44536 981.90113 0.00600 0.00000 0.00000 0.00000 - C 2.63637 2.64161 0.90291 -0.03450 0.03662 -0.05078 938.58939 1478.17302 -805.75900 0.00925 0.00000 0.00000 0.00000 - C 1.81269 3.55986 1.87543 0.01705 -0.00838 -0.03605 290.89955 806.96587 -923.64243 -0.00448 0.00000 0.00000 0.00000 - C 2.80341 4.41668 2.67580 -0.05417 0.03046 0.02167 -1453.64364 -44.32807 -972.00153 -0.00916 0.00000 0.00000 0.00000 - C 3.53659 1.79147 1.67414 0.02714 -0.02501 0.05945 646.24758 -557.43388 865.50929 -0.00346 0.00000 0.00000 0.00000 - C 4.48391 2.62266 2.67248 -0.00299 0.00294 -0.02204 -776.88094 780.31658 -908.78633 -0.00097 0.00000 0.00000 0.00000 - C 3.66892 -0.05803 0.08274 -0.02613 0.02363 -0.06855 -1175.82801 1148.17114 -722.82981 -0.00599 0.00000 0.00000 0.00000 - C 4.49013 0.87339 0.88633 0.01100 -0.00379 0.04226 -1129.16585 -675.78227 708.44404 0.00584 0.00000 0.00000 0.00000 -16 -time= 74.000 (fs) Energy= -92.32526 (Hartree) Temperature= 1199.552 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06888 3.60974 3.54768 0.00594 -0.03676 0.01379 524.03545 -933.63550 1226.08021 0.00186 0.00000 0.00000 0.00000 - C 0.79305 4.43926 4.47999 0.04469 0.04487 -0.03514 -4.02167 -562.06681 -1022.30719 -0.00806 0.00000 0.00000 0.00000 - C -0.04475 1.87574 1.76771 0.03702 -0.04083 0.02993 11.39356 -760.04893 506.59335 0.00714 0.00000 0.00000 0.00000 - C 0.86935 2.72627 2.72187 0.00406 -0.01949 -0.00416 -1368.23034 558.59410 -871.01703 -0.00066 0.00000 0.00000 0.00000 - C 1.79021 0.00265 1.76402 -0.06428 -0.00549 0.00429 75.85920 -1606.42904 -477.39173 0.00652 0.00000 0.00000 0.00000 - C 2.64032 0.87110 2.58836 0.02054 0.04183 0.02977 1273.82390 241.45122 -179.88877 -0.00076 0.00000 0.00000 0.00000 - C 1.78917 1.74297 3.57052 -0.01656 0.03406 -0.02911 1101.76373 677.82038 1322.63947 -0.00802 0.00000 0.00000 0.00000 - C 2.65413 2.72794 4.44927 0.01063 -0.04143 -0.01020 768.37257 -950.17054 1235.99861 0.00475 0.00000 0.00000 0.00000 - C 1.77360 1.72607 -0.03043 0.01130 -0.01388 0.02814 437.94958 271.32870 1140.91267 0.00465 0.00000 0.00000 0.00000 - C 2.64402 2.65736 0.89307 -0.02895 0.01675 -0.03189 765.53255 1575.21721 -983.76458 0.00645 0.00000 0.00000 0.00000 - C 1.81619 3.56731 1.86505 0.00089 -0.01424 -0.03516 349.97363 744.74044 -1037.67260 -0.00302 0.00000 0.00000 0.00000 - C 2.78718 4.41749 2.66730 -0.04657 0.03410 0.03267 -1622.78335 81.04374 -849.87345 -0.00544 0.00000 0.00000 0.00000 - C 3.54393 1.78507 1.68491 0.01700 -0.01328 0.04787 733.84345 -639.42826 1076.71867 -0.00361 0.00000 0.00000 0.00000 - C 4.47629 2.63031 2.66282 0.00560 -0.00737 -0.00807 -761.82412 765.00002 -966.42908 -0.00069 0.00000 0.00000 0.00000 - C 3.65651 -0.04599 0.07298 -0.02552 0.01363 -0.06417 -1240.76978 1204.01102 -975.92724 -0.00732 0.00000 0.00000 0.00000 - C 4.47968 0.86671 0.89488 0.02413 0.00746 0.03135 -1044.91836 -667.42775 855.32870 0.00619 0.00000 0.00000 0.00000 -16 -time= 75.000 (fs) Energy= -92.33274 (Hartree) Temperature= 1242.880 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06359 3.59924 3.56006 0.00286 -0.02105 -0.01035 529.38544 -1049.38649 1238.14771 0.00576 0.00000 0.00000 0.00000 - C 0.79483 4.43566 4.46871 0.05070 0.04121 -0.01844 177.60901 -359.69603 -1128.32640 -0.00978 0.00000 0.00000 0.00000 - C -0.04314 1.86675 1.77381 0.03486 -0.03856 0.02277 161.31251 -898.58023 609.96565 0.00529 0.00000 0.00000 0.00000 - C 0.85632 2.73087 2.71331 0.02386 -0.02725 0.00710 -1302.68133 459.45882 -856.63751 -0.00220 0.00000 0.00000 0.00000 - C 1.78833 -0.01306 1.75959 -0.05670 0.01110 0.00712 -187.83900 -1571.11774 -442.82949 0.00635 0.00000 0.00000 0.00000 - C 2.65343 0.87513 2.58783 0.00696 0.03075 0.03802 1311.57945 402.65843 -52.52497 -0.00209 0.00000 0.00000 0.00000 - C 1.79912 1.75089 3.58209 -0.02593 0.02641 -0.03467 995.03649 791.82907 1157.03155 -0.00848 0.00000 0.00000 0.00000 - C 2.66197 2.71709 4.46078 0.00694 -0.03467 -0.02026 784.00427 -1084.32381 1150.27206 0.00759 0.00000 0.00000 0.00000 - C 1.77829 1.72812 -0.01828 0.00083 -0.00445 0.00873 468.16315 205.24097 1214.30545 0.00299 0.00000 0.00000 0.00000 - C 2.65023 2.67323 0.88229 -0.02319 -0.00409 -0.01134 620.56551 1586.77502 -1077.96135 0.00333 0.00000 0.00000 0.00000 - C 1.81960 3.57391 1.85362 -0.01485 -0.01916 -0.03308 341.06230 660.24567 -1143.21848 -0.00139 0.00000 0.00000 0.00000 - C 2.76965 4.41966 2.66043 -0.03755 0.03599 0.04167 -1753.67568 216.59664 -686.71976 -0.00214 0.00000 0.00000 0.00000 - C 3.55170 1.77837 1.69723 0.00783 -0.00131 0.03533 776.57862 -670.39731 1232.51603 -0.00294 0.00000 0.00000 0.00000 - C 4.46917 2.63739 2.65317 0.01215 -0.01609 0.00546 -711.76387 707.67380 -964.53564 -0.00020 0.00000 0.00000 0.00000 - C 3.64351 -0.03383 0.06096 -0.02389 0.00401 -0.05669 -1299.88518 1216.19617 -1201.46240 -0.00833 0.00000 0.00000 0.00000 - C 4.47058 0.86058 0.90440 0.03511 0.01744 0.01835 -909.45167 -613.17297 951.97754 0.00626 0.00000 0.00000 0.00000 -16 -time= 76.000 (fs) Energy= -92.33494 (Hartree) Temperature= 1213.367 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05838 3.58828 3.57157 0.00139 -0.00358 -0.03368 521.50180 -1096.20555 1150.56529 0.00940 0.00000 0.00000 0.00000 - C 0.79860 4.43387 4.45709 0.05387 0.03467 -0.00136 376.81526 -179.24781 -1161.49211 -0.01099 0.00000 0.00000 0.00000 - C -0.04017 1.85653 1.78061 0.03168 -0.03522 0.01511 296.82648 -1022.00154 679.94823 0.00398 0.00000 0.00000 0.00000 - C 0.84475 2.73419 2.70534 0.04139 -0.03385 0.01686 -1157.81914 331.85695 -796.15774 -0.00375 0.00000 0.00000 0.00000 - C 1.78422 -0.02774 1.75561 -0.04583 0.02619 0.00847 -411.00924 -1468.21381 -397.52412 0.00547 0.00000 0.00000 0.00000 - C 2.66635 0.88025 2.58887 -0.00743 0.01898 0.04497 1291.47234 512.55386 103.76042 -0.00313 0.00000 0.00000 0.00000 - C 1.80765 1.75958 3.59183 -0.03292 0.01803 -0.03829 853.11806 869.72955 973.74723 -0.00872 0.00000 0.00000 0.00000 - C 2.66980 2.70524 4.47103 0.00250 -0.02661 -0.02899 783.25437 -1185.12631 1025.71426 0.00957 0.00000 0.00000 0.00000 - C 1.78283 1.72992 -0.00623 -0.00861 0.00517 -0.00932 454.26383 179.52697 1205.05938 0.00110 0.00000 0.00000 0.00000 - C 2.65527 2.68834 0.87145 -0.01827 -0.02437 0.00919 503.58506 1511.61866 -1084.18917 0.00038 0.00000 0.00000 0.00000 - C 1.82228 3.57949 1.84127 -0.02871 -0.02293 -0.02954 268.21590 558.08352 -1235.26856 0.00013 0.00000 0.00000 0.00000 - C 2.75123 4.42321 2.65551 -0.02774 0.03594 0.04784 -1841.39650 354.61394 -492.20781 0.00044 0.00000 0.00000 0.00000 - C 3.55949 1.77186 1.71054 0.00046 0.00979 0.02278 779.73281 -651.08264 1330.55308 -0.00161 0.00000 0.00000 0.00000 - C 4.46281 2.64355 2.64410 0.01618 -0.02266 0.01789 -636.22040 616.20006 -906.74734 0.00060 0.00000 0.00000 0.00000 - C 3.63002 -0.02196 0.04709 -0.02088 -0.00485 -0.04632 -1348.91507 1187.57760 -1387.17214 -0.00925 0.00000 0.00000 0.00000 - C 4.46325 0.85538 0.91431 0.04297 0.02570 0.00378 -733.42555 -519.88344 991.41110 0.00637 0.00000 0.00000 0.00000 -16 -time= 77.000 (fs) Energy= -92.33277 (Hartree) Temperature= 1121.192 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05330 3.57759 3.58128 0.00167 0.01434 -0.05426 507.45540 -1069.46732 970.67646 0.01245 0.00000 0.00000 0.00000 - C 0.80441 4.43355 4.44586 0.05386 0.02582 0.01494 581.10541 -31.93044 -1123.01282 -0.01163 0.00000 0.00000 0.00000 - C -0.03603 1.84527 1.78777 0.02781 -0.03090 0.00746 414.13345 -1126.39507 715.72845 0.00324 0.00000 0.00000 0.00000 - C 0.83528 2.73601 2.69837 0.05574 -0.03899 0.02454 -946.23214 181.91295 -697.57339 -0.00527 0.00000 0.00000 0.00000 - C 1.77841 -0.04081 1.75213 -0.03249 0.03861 0.00842 -581.43644 -1306.67176 -347.99426 0.00406 0.00000 0.00000 0.00000 - C 2.67847 0.88595 2.59169 -0.02167 0.00757 0.05025 1212.58820 570.11120 282.42102 -0.00390 0.00000 0.00000 0.00000 - C 1.81453 1.76868 3.59964 -0.03733 0.00944 -0.04015 687.34964 909.93982 781.81756 -0.00863 0.00000 0.00000 0.00000 - C 2.67744 2.69276 4.47973 -0.00246 -0.01753 -0.03596 763.82326 -1248.45178 869.56092 0.01067 0.00000 0.00000 0.00000 - C 1.78685 1.73186 0.00499 -0.01647 0.01435 -0.02498 402.17362 193.63179 1121.89776 -0.00076 0.00000 0.00000 0.00000 - C 2.65937 2.70190 0.86139 -0.01475 -0.04271 0.02816 410.45134 1355.59676 -1005.82681 -0.00212 0.00000 0.00000 0.00000 - C 1.82370 3.58393 1.82818 -0.03958 -0.02536 -0.02403 141.61341 443.91085 -1308.31405 0.00150 0.00000 0.00000 0.00000 - C 2.73239 4.42808 2.65272 -0.01769 0.03383 0.05037 -1884.42244 486.93382 -279.40292 0.00209 0.00000 0.00000 0.00000 - C 3.56701 1.76599 1.72427 -0.00488 0.01916 0.01091 752.16878 -586.88372 1372.89514 0.00016 0.00000 0.00000 0.00000 - C 4.45734 2.64856 2.63611 0.01776 -0.02667 0.02858 -546.59863 500.92974 -799.79678 0.00159 0.00000 0.00000 0.00000 - C 3.61620 -0.01073 0.03186 -0.01637 -0.01273 -0.03325 -1382.73361 1122.96287 -1522.56366 -0.00972 0.00000 0.00000 0.00000 - C 4.45794 0.85142 0.92401 0.04715 0.03208 -0.01164 -531.43925 -396.12972 969.48736 0.00627 0.00000 0.00000 0.00000 -16 -time= 78.000 (fs) Energy= -92.32799 (Hartree) Temperature= 989.889 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04835 3.56788 3.58841 0.00325 0.03124 -0.07044 494.74977 -970.51911 713.69458 0.01458 0.00000 0.00000 0.00000 - C 0.81218 4.43429 4.43567 0.05070 0.01559 0.02943 777.22965 73.94426 -1019.31495 -0.01174 0.00000 0.00000 0.00000 - C -0.03092 1.83318 1.79496 0.02350 -0.02581 0.00034 511.01000 -1208.72685 718.77532 0.00283 0.00000 0.00000 0.00000 - C 0.82844 2.73617 2.69266 0.06636 -0.04259 0.02960 -684.06141 16.74332 -571.20850 -0.00660 0.00000 0.00000 0.00000 - C 1.77150 -0.05181 1.74913 -0.01765 0.04780 0.00742 -691.05942 -1100.20789 -300.39354 0.00257 0.00000 0.00000 0.00000 - C 2.68926 0.89174 2.59645 -0.03477 -0.00280 0.05338 1078.26565 578.94923 475.58116 -0.00430 0.00000 0.00000 0.00000 - C 1.81962 1.77782 3.60554 -0.03933 0.00106 -0.04036 509.59808 913.34780 589.26164 -0.00822 0.00000 0.00000 0.00000 - C 2.68468 2.68004 4.48663 -0.00754 -0.00776 -0.04096 724.55805 -1271.88373 690.65025 0.01122 0.00000 0.00000 0.00000 - C 1.79005 1.73430 0.01476 -0.02254 0.02267 -0.03743 319.92033 244.35590 977.84931 -0.00240 0.00000 0.00000 0.00000 - C 2.66272 2.71321 0.85286 -0.01247 -0.05787 0.04414 334.87129 1130.48500 -853.01389 -0.00400 0.00000 0.00000 0.00000 - C 1.82345 3.58717 1.81463 -0.04675 -0.02642 -0.01655 -24.37791 324.01195 -1355.60353 0.00239 0.00000 0.00000 0.00000 - C 2.71355 4.43413 2.65208 -0.00792 0.02953 0.04899 -1884.20533 605.42020 -64.27066 0.00298 0.00000 0.00000 0.00000 - C 3.57405 1.76112 1.73792 -0.00844 0.02619 0.00023 703.56502 -486.80188 1364.81900 0.00194 0.00000 0.00000 0.00000 - C 4.45281 2.65229 2.62957 0.01724 -0.02809 0.03714 -453.74084 373.54296 -653.15084 0.00263 0.00000 0.00000 0.00000 - C 3.60223 -0.00044 0.01587 -0.01060 -0.01956 -0.01831 -1396.34418 1028.31524 -1599.05254 -0.00998 0.00000 0.00000 0.00000 - C 4.45474 0.84891 0.93286 0.04744 0.03671 -0.02709 -319.97875 -250.97641 885.37719 0.00611 0.00000 0.00000 0.00000 -16 -time= 79.000 (fs) Energy= -92.32264 (Hartree) Temperature= 848.530 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04346 3.55981 3.59242 0.00536 0.04542 -0.08091 488.96107 -806.78526 400.91997 0.01578 0.00000 0.00000 0.00000 - C 0.82171 4.43563 4.42706 0.04484 0.00497 0.04115 953.07884 134.39672 -860.94783 -0.01142 0.00000 0.00000 0.00000 - C -0.02505 1.82051 1.80188 0.01894 -0.02013 -0.00582 586.71014 -1267.28434 692.87068 0.00245 0.00000 0.00000 0.00000 - C 0.82455 2.73461 2.68836 0.07309 -0.04443 0.03178 -388.97204 -156.60427 -429.27323 -0.00760 0.00000 0.00000 0.00000 - C 1.76413 -0.06045 1.74654 -0.00240 0.05366 0.00612 -736.41972 -864.34898 -258.71095 0.00123 0.00000 0.00000 0.00000 - C 2.69822 0.89720 2.60319 -0.04581 -0.01147 0.05383 896.02101 545.55536 674.03569 -0.00431 0.00000 0.00000 0.00000 - C 1.82293 1.78664 3.60957 -0.03911 -0.00688 -0.03909 330.53268 882.84572 403.23289 -0.00746 0.00000 0.00000 0.00000 - C 2.69134 2.66749 4.49162 -0.01228 0.00224 -0.04390 666.22702 -1254.82590 498.29582 0.01158 0.00000 0.00000 0.00000 - C 1.79221 1.73757 0.02265 -0.02670 0.02980 -0.04626 216.17118 327.02510 788.88024 -0.00361 0.00000 0.00000 0.00000 - C 2.66543 2.72173 0.84645 -0.01066 -0.06887 0.05598 271.42000 852.68749 -641.33852 -0.00543 0.00000 0.00000 0.00000 - C 1.82132 3.58921 1.80092 -0.04998 -0.02629 -0.00732 -213.18635 204.51891 -1370.92609 0.00280 0.00000 0.00000 0.00000 - C 2.69510 4.44115 2.65345 0.00109 0.02332 0.04384 -1844.59182 702.12451 136.98899 0.00325 0.00000 0.00000 0.00000 - C 3.58047 1.75750 1.75105 -0.01090 0.03052 -0.00876 642.37746 -361.98730 1313.79854 0.00342 0.00000 0.00000 0.00000 - C 4.44914 2.65475 2.62480 0.01520 -0.02696 0.04324 -366.62741 245.39952 -477.47916 0.00367 0.00000 0.00000 0.00000 - C 3.58837 0.00865 -0.00025 -0.00410 -0.02531 -0.00255 -1386.21093 909.78963 -1612.18895 -0.01048 0.00000 0.00000 0.00000 - C 4.45358 0.84799 0.94028 0.04405 0.03985 -0.04160 -115.49114 -92.50689 741.84192 0.00613 0.00000 0.00000 0.00000 -16 -time= 80.000 (fs) Energy= -92.31856 (Hartree) Temperature= 724.025 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03854 3.55389 3.59300 0.00701 0.05547 -0.08480 492.26697 -592.15748 57.69881 0.01606 0.00000 0.00000 0.00000 - C 0.83270 4.43713 4.42044 0.03700 -0.00501 0.04952 1099.16906 149.67445 -661.69574 -0.01081 0.00000 0.00000 0.00000 - C -0.01864 1.80750 1.80832 0.01427 -0.01402 -0.01071 641.45088 -1301.36812 643.41451 0.00203 0.00000 0.00000 0.00000 - C 0.82377 2.73130 2.68552 0.07593 -0.04448 0.03109 -78.03735 -330.87117 -284.18733 -0.00834 0.00000 0.00000 0.00000 - C 1.75695 -0.06660 1.74430 0.01231 0.05622 0.00527 -718.74124 -614.15264 -224.14606 0.00015 0.00000 0.00000 0.00000 - C 2.70498 0.90199 2.61186 -0.05396 -0.01809 0.05131 676.44673 478.73582 867.25845 -0.00405 0.00000 0.00000 0.00000 - C 1.82452 1.79486 3.61187 -0.03702 -0.01425 -0.03656 159.30810 822.01538 229.60319 -0.00624 0.00000 0.00000 0.00000 - C 2.69726 2.65551 4.49463 -0.01622 0.01204 -0.04484 591.31693 -1198.60882 301.59327 0.01188 0.00000 0.00000 0.00000 - C 1.79321 1.74193 0.02837 -0.02920 0.03532 -0.05121 99.59937 435.81681 571.74454 -0.00437 0.00000 0.00000 0.00000 - C 2.66761 2.72715 0.84255 -0.00845 -0.07495 0.06290 217.83895 541.48018 -390.12622 -0.00666 0.00000 0.00000 0.00000 - C 1.81724 3.59012 1.78743 -0.04942 -0.02519 0.00321 -408.16197 90.34837 -1349.22960 0.00290 0.00000 0.00000 0.00000 - C 2.67739 4.44886 2.65654 0.00896 0.01561 0.03542 -1771.27882 770.61240 309.77887 0.00316 0.00000 0.00000 0.00000 - C 3.58621 1.75526 1.76335 -0.01292 0.03202 -0.01591 573.94822 -224.45415 1229.13795 0.00450 0.00000 0.00000 0.00000 - C 4.44623 2.65602 2.62196 0.01243 -0.02351 0.04670 -291.37651 126.97734 -284.08974 0.00469 0.00000 0.00000 0.00000 - C 3.57486 0.01639 -0.01587 0.00246 -0.02975 0.01299 -1351.13378 773.18714 -1562.13578 -0.01118 0.00000 0.00000 0.00000 - C 4.45426 0.84871 0.94573 0.03740 0.04172 -0.05446 67.38446 72.76449 545.38089 0.00629 0.00000 0.00000 0.00000 -16 -time= 81.000 (fs) Energy= -92.31692 (Hartree) Temperature= 635.161 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03351 3.55044 3.59011 0.00762 0.06034 -0.08181 502.78214 -345.31746 -288.62033 0.01559 0.00000 0.00000 0.00000 - C 0.84480 4.43837 4.41608 0.02790 -0.01326 0.05399 1209.49079 124.14969 -436.68631 -0.01007 0.00000 0.00000 0.00000 - C -0.01188 1.79439 1.81409 0.00959 -0.00770 -0.01434 676.04116 -1310.99842 576.66720 0.00156 0.00000 0.00000 0.00000 - C 0.82610 2.72631 2.68404 0.07507 -0.04272 0.02764 232.87290 -499.25572 -147.67371 -0.00886 0.00000 0.00000 0.00000 - C 1.75052 -0.07023 1.74235 0.02566 0.05581 0.00538 -642.90568 -363.48163 -194.61100 -0.00076 0.00000 0.00000 0.00000 - C 2.70931 0.90587 2.62230 -0.05886 -0.02240 0.04557 432.76750 388.19740 1044.24064 -0.00363 0.00000 0.00000 0.00000 - C 1.82455 1.80221 3.61259 -0.03339 -0.02092 -0.03295 3.10634 734.65551 72.91317 -0.00458 0.00000 0.00000 0.00000 - C 2.70230 2.64444 4.49572 -0.01904 0.02124 -0.04400 503.91380 -1106.18218 108.65285 0.01224 0.00000 0.00000 0.00000 - C 1.79298 1.74756 0.03180 -0.03013 0.03888 -0.05217 -22.68616 563.64691 343.18965 -0.00459 0.00000 0.00000 0.00000 - C 2.66937 2.72933 0.84134 -0.00525 -0.07587 0.06471 175.52471 217.84438 -120.62658 -0.00788 0.00000 0.00000 0.00000 - C 1.81130 3.58997 1.77455 -0.04558 -0.02350 0.01432 -594.18698 -14.98524 -1287.38196 0.00286 0.00000 0.00000 0.00000 - C 2.66068 4.45692 2.66097 0.01555 0.00703 0.02465 -1670.99526 806.34250 442.38328 0.00275 0.00000 0.00000 0.00000 - C 3.59122 1.75440 1.77455 -0.01517 0.03069 -0.02105 500.59401 -86.13772 1120.10635 0.00514 0.00000 0.00000 0.00000 - C 4.44392 2.65629 2.62112 0.00944 -0.01800 0.04736 -230.53197 27.16211 -84.21432 0.00559 0.00000 0.00000 0.00000 - C 3.56194 0.02263 -0.03040 0.00873 -0.03299 0.02748 -1292.43052 624.65733 -1452.90619 -0.01195 0.00000 0.00000 0.00000 - C 4.45642 0.85111 0.94878 0.02815 0.04250 -0.06477 216.64321 239.70253 304.56727 0.00660 0.00000 0.00000 0.00000 -16 -time= 82.000 (fs) Energy= -92.31808 (Hartree) Temperature= 589.351 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02835 3.54956 3.58400 0.00715 0.05970 -0.07229 516.31964 -87.98995 -611.07695 0.01454 0.00000 0.00000 0.00000 - C 0.85761 4.43903 4.41405 0.01812 -0.01905 0.05445 1281.04193 66.21494 -202.23878 -0.00929 0.00000 0.00000 0.00000 - C -0.00496 1.78142 1.81907 0.00506 -0.00151 -0.01672 691.61138 -1296.82571 498.48081 0.00098 0.00000 0.00000 0.00000 - C 0.83140 2.71975 2.68374 0.07068 -0.03905 0.02185 529.79997 -655.37579 -30.28761 -0.00913 0.00000 0.00000 0.00000 - C 1.74535 -0.07147 1.74069 0.03692 0.05270 0.00694 -516.55617 -123.95939 -166.03454 -0.00155 0.00000 0.00000 0.00000 - C 2.71109 0.90871 2.63424 -0.06040 -0.02439 0.03665 178.58570 283.99262 1193.37574 -0.00306 0.00000 0.00000 0.00000 - C 1.82322 1.80846 3.61196 -0.02854 -0.02676 -0.02844 -132.72659 624.53832 -63.48186 -0.00265 0.00000 0.00000 0.00000 - C 2.70639 2.63463 4.49498 -0.02052 0.02950 -0.04161 409.10364 -981.50172 -73.87802 0.01263 0.00000 0.00000 0.00000 - C 1.79154 1.75459 0.03300 -0.02970 0.04008 -0.04932 -144.40703 702.38478 119.36415 -0.00417 0.00000 0.00000 0.00000 - C 2.67085 2.72835 0.84281 -0.00103 -0.07181 0.06170 148.06229 -97.73982 146.46613 -0.00912 0.00000 0.00000 0.00000 - C 1.80371 3.58887 1.76271 -0.03907 -0.02165 0.02521 -758.95305 -109.74524 -1184.77534 0.00277 0.00000 0.00000 0.00000 - C 2.64518 4.46499 2.66624 0.02099 -0.00176 0.01257 -1550.24143 807.32083 527.28578 0.00210 0.00000 0.00000 0.00000 - C 3.59544 1.75481 1.78451 -0.01785 0.02701 -0.02439 421.60191 41.77267 995.91260 0.00531 0.00000 0.00000 0.00000 - C 4.44208 2.65582 2.62223 0.00670 -0.01086 0.04537 -184.28888 -46.70246 111.12537 0.00630 0.00000 0.00000 0.00000 - C 3.54981 0.02733 -0.04331 0.01443 -0.03506 0.04023 -1212.42851 469.27474 -1291.11453 -0.01275 0.00000 0.00000 0.00000 - C 4.45966 0.85515 0.94909 0.01709 0.04206 -0.07197 323.47520 404.34118 30.87704 0.00709 0.00000 0.00000 0.00000 -16 -time= 83.000 (fs) Energy= -92.32158 (Hartree) Temperature= 582.638 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02306 3.55114 3.57515 0.00610 0.05379 -0.05727 528.56742 157.89429 -885.21667 0.01305 0.00000 0.00000 0.00000 - C 0.87074 4.43890 4.41431 0.00810 -0.02180 0.05101 1312.94117 -13.20193 25.75151 -0.00846 0.00000 0.00000 0.00000 - C 0.00193 1.76881 1.82321 0.00082 0.00429 -0.01802 689.60793 -1260.44667 414.15144 0.00019 0.00000 0.00000 0.00000 - C 0.83940 2.71183 2.68434 0.06297 -0.03348 0.01420 799.98937 -792.60359 59.49839 -0.00913 0.00000 0.00000 0.00000 - C 1.74186 -0.07052 1.73937 0.04569 0.04732 0.00990 -349.54403 94.61690 -132.46037 -0.00215 0.00000 0.00000 0.00000 - C 2.71037 0.91046 2.64727 -0.05880 -0.02421 0.02490 -72.88512 175.73749 1303.46188 -0.00235 0.00000 0.00000 0.00000 - C 1.82078 1.81341 3.61019 -0.02283 -0.03167 -0.02321 -244.49495 495.55595 -177.12935 -0.00073 0.00000 0.00000 0.00000 - C 2.70951 2.62634 4.49257 -0.02071 0.03654 -0.03792 312.29301 -829.29080 -240.74835 0.01282 0.00000 0.00000 0.00000 - C 1.78893 1.76301 0.03214 -0.02800 0.03869 -0.04295 -260.50876 842.70695 -85.16416 -0.00329 0.00000 0.00000 0.00000 - C 2.67224 2.72448 0.84673 0.00375 -0.06343 0.05467 139.03309 -386.41642 392.57290 -0.01020 0.00000 0.00000 0.00000 - C 1.79478 3.58693 1.75227 -0.03059 -0.01977 0.03488 -893.09655 -193.98947 -1043.67191 0.00272 0.00000 0.00000 0.00000 - C 2.63103 4.47273 2.67185 0.02531 -0.01020 0.00014 -1414.31633 774.04060 561.14218 0.00142 0.00000 0.00000 0.00000 - C 3.59879 1.75632 1.79315 -0.02099 0.02159 -0.02615 335.26086 150.47827 864.17963 0.00513 0.00000 0.00000 0.00000 - C 4.44057 2.65493 2.62515 0.00433 -0.00260 0.04091 -151.04479 -89.12659 291.97894 0.00685 0.00000 0.00000 0.00000 - C 3.53867 0.03044 -0.05416 0.01935 -0.03574 0.05060 -1114.21143 311.60751 -1085.45426 -0.01348 0.00000 0.00000 0.00000 - C 4.46348 0.86078 0.94646 0.00508 0.04015 -0.07547 382.40911 562.43749 -262.89182 0.00761 0.00000 0.00000 0.00000 -16 -time= 84.000 (fs) Energy= -92.32641 (Hartree) Temperature= 602.547 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01769 3.55486 3.56424 0.00518 0.04341 -0.03822 537.29039 372.15123 -1091.24420 0.01130 0.00000 0.00000 0.00000 - C 0.88379 4.43789 4.41664 -0.00174 -0.02147 0.04411 1305.73416 -101.40301 232.58002 -0.00750 0.00000 0.00000 0.00000 - C 0.00865 1.75677 1.82649 -0.00293 0.00947 -0.01842 671.88831 -1204.15681 328.04298 -0.00079 0.00000 0.00000 0.00000 - C 0.84972 2.70278 2.68549 0.05237 -0.02626 0.00539 1031.91097 -904.42628 115.40918 -0.00886 0.00000 0.00000 0.00000 - C 1.74033 -0.06768 1.73849 0.05184 0.04013 0.01411 -152.68909 284.50300 -88.15286 -0.00253 0.00000 0.00000 0.00000 - C 2.70727 0.91118 2.66092 -0.05451 -0.02222 0.01095 -309.94219 71.90818 1364.75303 -0.00150 0.00000 0.00000 0.00000 - C 1.81748 1.81693 3.60753 -0.01648 -0.03539 -0.01757 -329.83773 351.53723 -266.24686 0.00091 0.00000 0.00000 0.00000 - C 2.71170 2.61979 4.48870 -0.01970 0.04199 -0.03304 218.49537 -654.93353 -387.79421 0.01265 0.00000 0.00000 0.00000 - C 1.78527 1.77276 0.02957 -0.02502 0.03451 -0.03363 -366.41672 974.50978 -257.44722 -0.00220 0.00000 0.00000 0.00000 - C 2.67374 2.71816 0.85276 0.00815 -0.05159 0.04470 150.15001 -632.66081 603.01992 -0.01090 0.00000 0.00000 0.00000 - C 1.78487 3.58425 1.74357 -0.02079 -0.01789 0.04244 -990.10259 -268.39272 -869.68541 0.00272 0.00000 0.00000 0.00000 - C 2.61835 4.47982 2.67730 0.02855 -0.01783 -0.01162 -1267.75804 708.89316 544.44362 0.00080 0.00000 0.00000 0.00000 - C 3.60118 1.75866 1.80046 -0.02424 0.01518 -0.02668 239.62562 233.88218 731.15823 0.00468 0.00000 0.00000 0.00000 - C 4.43928 2.65396 2.62964 0.00233 0.00618 0.03437 -128.68502 -96.82903 449.49869 0.00722 0.00000 0.00000 0.00000 - C 3.52866 0.03201 -0.06263 0.02322 -0.03497 0.05818 -1001.12135 156.66067 -846.20068 -0.01393 0.00000 0.00000 0.00000 - C 4.46740 0.86787 0.94084 -0.00696 0.03642 -0.07490 391.45790 708.75677 -562.13422 0.00794 0.00000 0.00000 0.00000 -16 -time= 85.000 (fs) Energy= -92.33132 (Hartree) Temperature= 632.509 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01226 3.56024 3.55208 0.00505 0.02974 -0.01685 543.10531 538.40385 -1215.54575 0.00943 0.00000 0.00000 0.00000 - C 0.89641 4.43603 4.42069 -0.01110 -0.01822 0.03450 1261.15859 -185.90007 405.58215 -0.00640 0.00000 0.00000 0.00000 - C 0.01506 1.74546 1.82893 -0.00615 0.01391 -0.01829 640.75002 -1130.74125 243.49158 -0.00187 0.00000 0.00000 0.00000 - C 0.86188 2.69293 2.68683 0.03927 -0.01771 -0.00383 1215.72306 -985.26011 133.99320 -0.00822 0.00000 0.00000 0.00000 - C 1.74096 -0.06328 1.73821 0.05527 0.03169 0.01908 63.15413 439.89882 -28.17629 -0.00267 0.00000 0.00000 0.00000 - C 2.70204 0.91098 2.67462 -0.04812 -0.01892 -0.00432 -522.93991 -20.63451 1369.96166 -0.00069 0.00000 0.00000 0.00000 - C 1.81361 1.81890 3.60422 -0.00980 -0.03766 -0.01187 -387.30350 197.25983 -330.20931 0.00211 0.00000 0.00000 0.00000 - C 2.71302 2.61514 4.48358 -0.01763 0.04565 -0.02718 132.09020 -464.84475 -511.28653 0.01207 0.00000 0.00000 0.00000 - C 1.78069 1.78363 0.02570 -0.02068 0.02754 -0.02219 -457.61668 1087.11886 -387.10964 -0.00109 0.00000 0.00000 0.00000 - C 2.67553 2.70991 0.86044 0.01140 -0.03739 0.03309 179.21311 -824.55029 767.73740 -0.01096 0.00000 0.00000 0.00000 - C 1.77441 3.58091 1.73685 -0.01022 -0.01589 0.04716 -1046.08130 -333.46258 -671.71487 0.00266 0.00000 0.00000 0.00000 - C 2.60721 4.48598 2.68211 0.03071 -0.02433 -0.02182 -1114.65432 615.86563 481.34049 0.00032 0.00000 0.00000 0.00000 - C 3.60253 1.76155 1.80647 -0.02726 0.00865 -0.02630 134.14082 289.07147 601.31193 0.00399 0.00000 0.00000 0.00000 - C 4.43813 2.65327 2.63541 0.00050 0.01486 0.02616 -115.29758 -68.78421 576.54453 0.00732 0.00000 0.00000 0.00000 - C 3.51989 0.03211 -0.06847 0.02596 -0.03268 0.06276 -877.43048 9.74102 -584.75937 -0.01392 0.00000 0.00000 0.00000 - C 4.47092 0.87623 0.93233 -0.01829 0.03057 -0.07008 351.98854 836.81830 -851.16118 0.00793 0.00000 0.00000 0.00000 -16 -time= 86.000 (fs) Energy= -92.33520 (Hartree) Temperature= 656.380 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00677 3.56670 3.53957 0.00598 0.01417 0.00497 549.26907 645.15097 -1251.32742 0.00763 0.00000 0.00000 0.00000 - C 0.90823 4.43348 4.42605 -0.01970 -0.01267 0.02312 1181.99047 -255.12231 535.29428 -0.00511 0.00000 0.00000 0.00000 - C 0.02105 1.73503 1.83055 -0.00875 0.01759 -0.01778 598.58978 -1043.30775 162.28561 -0.00291 0.00000 0.00000 0.00000 - C 0.87531 2.68262 2.68798 0.02439 -0.00833 -0.01269 1343.21459 -1030.73105 114.72775 -0.00726 0.00000 0.00000 0.00000 - C 1.74383 -0.05771 1.73871 0.05605 0.02269 0.02420 287.12421 557.25371 50.40751 -0.00266 0.00000 0.00000 0.00000 - C 2.69499 0.91001 2.68777 -0.04002 -0.01499 -0.01974 -704.73693 -97.19789 1315.20090 -0.00022 0.00000 0.00000 0.00000 - C 1.80944 1.81928 3.60053 -0.00310 -0.03816 -0.00646 -416.51287 38.36308 -369.67098 0.00297 0.00000 0.00000 0.00000 - C 2.71359 2.61248 4.47750 -0.01467 0.04720 -0.02038 56.89207 -266.02814 -608.27672 0.01107 0.00000 0.00000 0.00000 - C 1.77540 1.79533 0.02103 -0.01498 0.01818 -0.00958 -529.29383 1170.02016 -467.12286 -0.00007 0.00000 0.00000 0.00000 - C 2.67774 2.70037 0.86926 0.01287 -0.02190 0.02090 221.13094 -954.63790 881.87606 -0.01018 0.00000 0.00000 0.00000 - C 1.76382 3.57702 1.73224 0.00058 -0.01352 0.04862 -1059.10731 -389.17559 -461.17061 0.00250 0.00000 0.00000 0.00000 - C 2.59762 4.49098 2.68590 0.03188 -0.02944 -0.02981 -958.92064 500.00512 379.27934 -0.00001 0.00000 0.00000 0.00000 - C 3.60272 1.76471 1.81125 -0.02950 0.00258 -0.02534 19.58341 316.56315 477.74256 0.00310 0.00000 0.00000 0.00000 - C 4.43703 2.65321 2.64208 -0.00133 0.02282 0.01685 -109.86034 -6.24895 667.59387 0.00716 0.00000 0.00000 0.00000 - C 3.51241 0.03087 -0.07160 0.02752 -0.02879 0.06417 -747.50147 -123.76570 -312.94957 -0.01341 0.00000 0.00000 0.00000 - C 4.47360 0.88562 0.92119 -0.02825 0.02247 -0.06118 268.13885 938.85908 -1113.88971 0.00741 0.00000 0.00000 0.00000 -16 -time= 87.000 (fs) Energy= -92.33731 (Hartree) Temperature= 662.376 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00117 3.57356 3.52758 0.00763 -0.00188 0.02553 559.93350 686.58266 -1199.13154 0.00593 0.00000 0.00000 0.00000 - C 0.91894 4.43047 4.43221 -0.02725 -0.00560 0.01104 1071.71322 -300.31205 616.06688 -0.00359 0.00000 0.00000 0.00000 - C 0.02652 1.72558 1.83141 -0.01078 0.02045 -0.01721 547.87730 -944.90731 85.60056 -0.00395 0.00000 0.00000 0.00000 - C 0.88940 2.67224 2.68858 0.00850 0.00116 -0.02043 1408.79686 -1038.42557 60.05639 -0.00615 0.00000 0.00000 0.00000 - C 1.74892 -0.05135 1.74019 0.05414 0.01377 0.02878 508.87129 635.68004 147.94517 -0.00263 0.00000 0.00000 0.00000 - C 2.68649 0.90845 2.69978 -0.03064 -0.01103 -0.03414 -849.87320 -155.88149 1201.13753 -0.00031 0.00000 0.00000 0.00000 - C 1.80526 1.81810 3.59666 0.00338 -0.03662 -0.00178 -418.27458 -118.36172 -386.59126 0.00379 0.00000 0.00000 0.00000 - C 2.71354 2.61181 4.47074 -0.01107 0.04654 -0.01278 -4.18033 -66.56512 -675.93236 0.00972 0.00000 0.00000 0.00000 - C 1.76963 1.80748 0.01608 -0.00807 0.00700 0.00311 -576.69736 1214.44955 -494.30665 0.00084 0.00000 0.00000 0.00000 - C 2.68043 2.69017 0.87871 0.01244 -0.00617 0.00904 268.31721 -1019.69780 944.76534 -0.00858 0.00000 0.00000 0.00000 - C 1.75353 3.57268 1.72973 0.01114 -0.01061 0.04676 -1029.49329 -434.41067 -250.93791 0.00234 0.00000 0.00000 0.00000 - C 2.58958 4.49465 2.68838 0.03199 -0.03308 -0.03511 -804.10435 367.13706 247.98004 -0.00015 0.00000 0.00000 0.00000 - C 3.60171 1.76790 1.81487 -0.03067 -0.00252 -0.02399 -101.06206 319.05040 362.17644 0.00219 0.00000 0.00000 0.00000 - C 4.43591 2.65408 2.64928 -0.00325 0.02949 0.00714 -112.21447 87.07747 719.37973 0.00679 0.00000 0.00000 0.00000 - C 3.50625 0.02849 -0.07203 0.02787 -0.02334 0.06241 -615.85120 -238.11907 -42.98955 -0.01244 0.00000 0.00000 0.00000 - C 4.47506 0.89569 0.90784 -0.03647 0.01230 -0.04863 146.24146 1006.70363 -1335.21879 0.00621 0.00000 0.00000 0.00000 -16 -time= 88.000 (fs) Energy= -92.33743 (Hartree) Temperature= 645.284 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00461 3.58019 3.51692 0.00951 -0.01702 0.04330 578.00977 662.55431 -1066.15931 0.00435 0.00000 0.00000 0.00000 - C 0.92829 4.42731 4.43867 -0.03330 0.00208 -0.00059 935.10249 -315.98642 646.52837 -0.00187 0.00000 0.00000 0.00000 - C 0.03143 1.71719 1.83154 -0.01231 0.02265 -0.01677 491.05865 -838.77063 13.31051 -0.00497 0.00000 0.00000 0.00000 - C 0.90350 2.66215 2.68833 -0.00744 0.01011 -0.02647 1410.19158 -1008.85674 -24.78472 -0.00508 0.00000 0.00000 0.00000 - C 1.75610 -0.04458 1.74281 0.04966 0.00560 0.03213 718.17097 676.78370 262.04375 -0.00265 0.00000 0.00000 0.00000 - C 2.67695 0.90647 2.71011 -0.02008 -0.00763 -0.04634 -954.48003 -197.18753 1033.07271 -0.00103 0.00000 0.00000 0.00000 - C 1.80132 1.81545 3.59282 0.00924 -0.03290 0.00170 -394.19354 -265.09547 -384.55291 0.00484 0.00000 0.00000 0.00000 - C 2.71305 2.61307 4.46362 -0.00712 0.04362 -0.00449 -49.01013 125.18534 -711.92289 0.00802 0.00000 0.00000 0.00000 - C 1.76367 1.81962 0.01139 -0.00027 -0.00521 0.01493 -595.62687 1214.07471 -469.73736 0.00164 0.00000 0.00000 0.00000 - C 2.68356 2.67996 0.88830 0.01019 0.00887 -0.00181 313.00104 -1020.54751 959.21230 -0.00635 0.00000 0.00000 0.00000 - C 1.74394 3.56800 1.72919 0.02108 -0.00713 0.04193 -959.14396 -467.33154 -53.87334 0.00241 0.00000 0.00000 0.00000 - C 2.58304 4.49689 2.68937 0.03118 -0.03527 -0.03757 -653.92617 223.25283 98.67940 -0.00016 0.00000 0.00000 0.00000 - C 3.59947 1.77092 1.81743 -0.03060 -0.00634 -0.02240 -223.65327 301.19612 255.59450 0.00146 0.00000 0.00000 0.00000 - C 4.43468 2.65614 2.65659 -0.00518 0.03439 -0.00229 -122.54246 205.50447 731.43845 0.00627 0.00000 0.00000 0.00000 - C 3.50138 0.02521 -0.06990 0.02729 -0.01650 0.05761 -486.99430 -327.73818 213.07327 -0.01107 0.00000 0.00000 0.00000 - C 4.47500 0.90602 0.89282 -0.04284 0.00041 -0.03309 -5.96376 1032.96254 -1501.92273 0.00419 0.00000 0.00000 0.00000 -16 -time= 89.000 (fs) Energy= -92.33583 (Hartree) Temperature= 606.648 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01065 3.58597 3.50826 0.01098 -0.03005 0.05721 604.31082 578.35407 -865.39819 0.00279 0.00000 0.00000 0.00000 - C 0.93608 4.42431 4.44497 -0.03747 0.00950 -0.01079 778.45312 -300.41566 629.84539 -0.00013 0.00000 0.00000 0.00000 - C 0.03574 1.70992 1.83098 -0.01343 0.02435 -0.01663 430.09334 -727.50679 -55.49523 -0.00585 0.00000 0.00000 0.00000 - C 0.91699 2.65270 2.68701 -0.02259 0.01789 -0.03030 1348.73373 -945.07239 -132.40147 -0.00414 0.00000 0.00000 0.00000 - C 1.76516 -0.03774 1.74669 0.04264 -0.00140 0.03366 905.56011 684.73238 387.64078 -0.00269 0.00000 0.00000 0.00000 - C 2.66679 0.90424 2.71832 -0.00842 -0.00525 -0.05544 -1015.15707 -223.92111 820.73159 -0.00225 0.00000 0.00000 0.00000 - C 1.79784 1.81151 3.58913 0.01413 -0.02706 0.00364 -347.42619 -393.68297 -369.00449 0.00610 0.00000 0.00000 0.00000 - C 2.71229 2.61607 4.45648 -0.00312 0.03853 0.00431 -76.77791 300.82777 -714.44859 0.00599 0.00000 0.00000 0.00000 - C 1.75784 1.83127 0.00741 0.00784 -0.01754 0.02492 -583.26186 1165.89618 -398.21624 0.00228 0.00000 0.00000 0.00000 - C 2.68704 2.67035 0.89761 0.00647 0.02252 -0.01138 347.98587 -961.57278 930.59338 -0.00361 0.00000 0.00000 0.00000 - C 1.73542 3.56314 1.73038 0.02998 -0.00317 0.03469 -851.40562 -486.04374 118.81555 0.00277 0.00000 0.00000 0.00000 - C 2.57792 4.49763 2.68880 0.02958 -0.03602 -0.03724 -511.69221 74.15084 -57.06602 -0.00010 0.00000 0.00000 0.00000 - C 3.59604 1.77360 1.81901 -0.02925 -0.00882 -0.02067 -343.55304 268.67049 158.40524 0.00097 0.00000 0.00000 0.00000 - C 4.43327 2.65955 2.66365 -0.00690 0.03710 -0.01078 -140.75158 341.62152 705.89296 0.00569 0.00000 0.00000 0.00000 - C 3.49774 0.02133 -0.06546 0.02581 -0.00851 0.05004 -364.36664 -387.84715 443.97328 -0.00935 0.00000 0.00000 0.00000 - C 4.47319 0.91614 0.87678 -0.04730 -0.01243 -0.01548 -180.74488 1011.80936 -1603.86794 0.00153 0.00000 0.00000 0.00000 -16 -time= 90.000 (fs) Energy= -92.33312 (Hartree) Temperature= 553.246 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01703 3.59041 3.50213 0.01135 -0.04022 0.06674 637.22636 443.72643 -613.63567 0.00105 0.00000 0.00000 0.00000 - C 0.94217 4.42176 4.45070 -0.03936 0.01579 -0.01889 609.55620 -255.35826 572.96021 0.00152 0.00000 0.00000 0.00000 - C 0.03940 1.70379 1.82976 -0.01431 0.02562 -0.01679 366.68381 -612.96950 -122.34641 -0.00653 0.00000 0.00000 0.00000 - C 0.92928 2.64417 2.68447 -0.03599 0.02402 -0.03151 1229.13974 -852.55489 -253.64213 -0.00318 0.00000 0.00000 0.00000 - C 1.77578 -0.03108 1.75186 0.03322 -0.00684 0.03284 1061.93788 665.17500 517.58224 -0.00279 0.00000 0.00000 0.00000 - C 2.65651 0.90183 2.72409 0.00426 -0.00407 -0.06082 -1028.74312 -240.77612 577.23782 -0.00356 0.00000 0.00000 0.00000 - C 1.79502 1.80655 3.58566 0.01763 -0.01939 0.00392 -282.28035 -496.32920 -346.53815 0.00740 0.00000 0.00000 0.00000 - C 2.71141 2.62060 4.44965 0.00067 0.03149 0.01334 -87.72467 452.50483 -682.24817 0.00383 0.00000 0.00000 0.00000 - C 1.75245 1.84198 0.00452 0.01559 -0.02900 0.03232 -539.07246 1070.50384 -288.08058 0.00265 0.00000 0.00000 0.00000 - C 2.69071 2.66185 0.90626 0.00188 0.03425 -0.01939 367.66770 -849.76728 865.18127 -0.00053 0.00000 0.00000 0.00000 - C 1.72831 3.55825 1.73297 0.03757 0.00109 0.02577 -711.13414 -489.04675 258.42205 0.00326 0.00000 0.00000 0.00000 - C 2.57412 4.49688 2.68671 0.02742 -0.03542 -0.03435 -379.95244 -74.69528 -208.24925 -0.00003 0.00000 0.00000 0.00000 - C 3.59148 1.77587 1.81972 -0.02683 -0.01004 -0.01889 -455.99902 227.20773 70.65315 0.00052 0.00000 0.00000 0.00000 - C 4.43162 2.66442 2.67013 -0.00799 0.03741 -0.01757 -165.85458 486.59173 647.48316 0.00512 0.00000 0.00000 0.00000 - C 3.49523 0.01718 -0.05906 0.02369 0.00018 0.04007 -251.07019 -414.69736 639.80669 -0.00738 0.00000 0.00000 0.00000 - C 4.46949 0.92554 0.86043 -0.04974 -0.02530 0.00318 -370.38075 940.48510 -1634.58621 -0.00135 0.00000 0.00000 0.00000 -16 -time= 91.000 (fs) Energy= -92.33004 (Hartree) Temperature= 494.635 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02375 3.59312 3.49884 0.01020 -0.04719 0.07168 672.35520 270.97480 -329.02273 -0.00102 0.00000 0.00000 0.00000 - C 0.94655 4.41990 4.45555 -0.03886 0.02046 -0.02439 437.46098 -185.90854 485.15194 0.00304 0.00000 0.00000 0.00000 - C 0.04242 1.69882 1.82787 -0.01507 0.02660 -0.01729 301.62921 -496.74588 -188.89977 -0.00691 0.00000 0.00000 0.00000 - C 0.93987 2.63679 2.68069 -0.04675 0.02820 -0.03000 1059.56127 -738.53012 -378.12922 -0.00211 0.00000 0.00000 0.00000 - C 1.78757 -0.02483 1.75829 0.02156 -0.01075 0.02947 1178.95430 625.16344 642.69298 -0.00290 0.00000 0.00000 0.00000 - C 2.64658 0.89930 2.72727 0.01781 -0.00391 -0.06216 -992.32087 -252.95331 317.58172 -0.00458 0.00000 0.00000 0.00000 - C 1.79297 1.80088 3.58242 0.01941 -0.01050 0.00266 -204.67239 -566.61350 -324.15400 0.00860 0.00000 0.00000 0.00000 - C 2.71058 2.62633 4.44350 0.00399 0.02284 0.02231 -83.15839 573.40598 -615.18135 0.00175 0.00000 0.00000 0.00000 - C 1.74780 1.85130 0.00302 0.02216 -0.03878 0.03664 -465.15001 932.30577 -150.40469 0.00265 0.00000 0.00000 0.00000 - C 2.69440 2.65491 0.91396 -0.00303 0.04364 -0.02581 368.91345 -693.88170 769.99948 0.00270 0.00000 0.00000 0.00000 - C 1.72287 3.55350 1.73656 0.04342 0.00539 0.01583 -544.01747 -475.56315 359.29266 0.00361 0.00000 0.00000 0.00000 - C 2.57152 4.49470 2.68326 0.02498 -0.03362 -0.02930 -260.44445 -218.32177 -345.16555 -0.00003 0.00000 0.00000 0.00000 - C 3.58590 1.77770 1.81964 -0.02355 -0.01010 -0.01719 -557.38436 182.04329 -8.01161 -0.00008 0.00000 0.00000 0.00000 - C 4.42966 2.67073 2.67576 -0.00816 0.03519 -0.02226 -195.32880 631.11365 563.70389 0.00452 0.00000 0.00000 0.00000 - C 3.49374 0.01312 -0.05114 0.02104 0.00909 0.02823 -149.20577 -406.30603 792.32330 -0.00517 0.00000 0.00000 0.00000 - C 4.46382 0.93374 0.84451 -0.04998 -0.03709 0.02175 -567.19190 819.81709 -1591.77704 -0.00408 0.00000 0.00000 0.00000 -16 -time= 92.000 (fs) Energy= -92.32730 (Hartree) Temperature= 440.440 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03079 3.59385 3.49854 0.00742 -0.05093 0.07219 703.76258 73.25655 -29.85525 -0.00330 0.00000 0.00000 0.00000 - C 0.94926 4.41891 4.45933 -0.03591 0.02318 -0.02714 271.36825 -98.88887 377.39568 0.00436 0.00000 0.00000 0.00000 - C 0.04477 1.69503 1.82530 -0.01589 0.02739 -0.01802 235.26629 -379.62654 -256.86479 -0.00703 0.00000 0.00000 0.00000 - C 0.94838 2.63068 2.67574 -0.05437 0.03023 -0.02585 851.23912 -611.05608 -495.25853 -0.00102 0.00000 0.00000 0.00000 - C 1.80006 -0.01912 1.76582 0.00818 -0.01316 0.02360 1248.95781 571.30385 753.35549 -0.00290 0.00000 0.00000 0.00000 - C 2.63755 0.89665 2.72784 0.03181 -0.00434 -0.05945 -903.36742 -264.84531 57.55882 -0.00511 0.00000 0.00000 0.00000 - C 1.79176 1.79488 3.57934 0.01917 -0.00129 0.00015 -121.59710 -600.60025 -308.15839 0.00944 0.00000 0.00000 0.00000 - C 2.70992 2.63291 4.43836 0.00666 0.01310 0.03070 -65.24486 658.16811 -513.99314 -0.00010 0.00000 0.00000 0.00000 - C 1.74413 1.85889 0.00304 0.02697 -0.04615 0.03758 -366.66447 758.60763 2.21755 0.00228 0.00000 0.00000 0.00000 - C 2.69791 2.64987 0.92048 -0.00789 0.05040 -0.03052 350.84072 -503.77312 651.92920 0.00579 0.00000 0.00000 0.00000 - C 1.71930 3.54904 1.74075 0.04724 0.00953 0.00565 -357.09763 -445.79355 418.50894 0.00398 0.00000 0.00000 0.00000 - C 2.56998 4.49117 2.67866 0.02255 -0.03063 -0.02254 -153.66084 -352.63348 -459.94183 -0.00017 0.00000 0.00000 0.00000 - C 3.57946 1.77907 1.81885 -0.01963 -0.00924 -0.01562 -644.95797 137.88501 -78.44044 -0.00060 0.00000 0.00000 0.00000 - C 4.42741 2.67839 2.68040 -0.00704 0.03043 -0.02447 -225.50316 765.60438 463.44436 0.00380 0.00000 0.00000 0.00000 - C 3.49313 0.00950 -0.04219 0.01800 0.01765 0.01518 -60.34306 -362.44606 895.52384 -0.00278 0.00000 0.00000 0.00000 - C 4.45619 0.94029 0.82974 -0.04786 -0.04671 0.03901 -762.99825 654.83774 -1477.42151 -0.00662 0.00000 0.00000 0.00000 -16 -time= 93.000 (fs) Energy= -92.32545 (Hartree) Temperature= 398.431 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03804 3.59248 3.50121 0.00308 -0.05170 0.06866 725.09072 -136.75339 266.91659 -0.00561 0.00000 0.00000 0.00000 - C 0.95047 4.41889 4.46193 -0.03082 0.02397 -0.02731 120.44509 -2.22373 260.82531 0.00531 0.00000 0.00000 0.00000 - C 0.04644 1.69241 1.82203 -0.01684 0.02801 -0.01888 167.05396 -261.98095 -327.59889 -0.00692 0.00000 0.00000 0.00000 - C 0.95455 2.62589 2.66979 -0.05859 0.03033 -0.01951 616.84903 -478.70252 -595.01680 -0.00005 0.00000 0.00000 0.00000 - C 1.81272 -0.01402 1.77422 -0.00637 -0.01449 0.01548 1266.24976 509.86586 840.23800 -0.00258 0.00000 0.00000 0.00000 - C 2.62994 0.89386 2.72597 0.04558 -0.00486 -0.05301 -760.64991 -279.05023 -187.50359 -0.00496 0.00000 0.00000 0.00000 - C 1.79135 1.78890 3.57630 0.01693 0.00738 -0.00306 -41.11750 -597.82480 -303.58828 0.00980 0.00000 0.00000 0.00000 - C 2.70956 2.63995 4.43455 0.00852 0.00286 0.03804 -36.87342 703.42886 -381.22218 -0.00165 0.00000 0.00000 0.00000 - C 1.74162 1.86448 0.00461 0.02960 -0.05071 0.03520 -250.91884 559.18304 156.42972 0.00161 0.00000 0.00000 0.00000 - C 2.70105 2.64697 0.92565 -0.01216 0.05426 -0.03352 313.97527 -289.97191 517.87073 0.00848 0.00000 0.00000 0.00000 - C 1.71772 3.54503 1.74511 0.04865 0.01331 -0.00425 -158.19088 -400.63611 436.07095 0.00445 0.00000 0.00000 0.00000 - C 2.56939 4.48643 2.67320 0.02039 -0.02659 -0.01461 -58.85262 -473.66273 -546.58583 -0.00059 0.00000 0.00000 0.00000 - C 3.57229 1.78006 1.81744 -0.01529 -0.00759 -0.01417 -716.91575 98.23885 -141.68052 -0.00080 0.00000 0.00000 0.00000 - C 4.42490 2.68719 2.68396 -0.00459 0.02339 -0.02424 -251.30674 880.62743 356.69172 0.00279 0.00000 0.00000 0.00000 - C 3.49328 0.00665 -0.03273 0.01464 0.02511 0.00169 14.51771 -285.04773 945.96373 -0.00027 0.00000 0.00000 0.00000 - C 4.44669 0.94483 0.81676 -0.04315 -0.05326 0.05409 -949.35588 454.51005 -1297.81067 -0.00899 0.00000 0.00000 0.00000 -16 -time= 94.000 (fs) Energy= -92.32473 (Hartree) Temperature= 373.188 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04534 3.58900 3.50667 -0.00225 -0.04984 0.06168 730.35674 -347.82851 546.38841 -0.00784 0.00000 0.00000 0.00000 - C 0.95039 4.41985 4.46339 -0.02406 0.02300 -0.02518 -7.47825 96.55935 145.65698 0.00593 0.00000 0.00000 0.00000 - C 0.04740 1.69097 1.81801 -0.01800 0.02851 -0.01960 96.16292 -143.89583 -402.01808 -0.00664 0.00000 0.00000 0.00000 - C 0.95825 2.62240 2.66309 -0.05938 0.02875 -0.01159 369.56349 -348.85056 -669.26237 0.00074 0.00000 0.00000 0.00000 - C 1.82499 -0.00957 1.78317 -0.02124 -0.01516 0.00571 1227.05875 445.15424 895.03442 -0.00204 0.00000 0.00000 0.00000 - C 2.62429 0.89090 2.72193 0.05835 -0.00488 -0.04327 -565.20424 -296.00322 -403.76640 -0.00399 0.00000 0.00000 0.00000 - C 1.79164 1.78329 3.57317 0.01282 0.01453 -0.00639 29.03958 -561.12222 -313.18687 0.00970 0.00000 0.00000 0.00000 - C 2.70954 2.64703 4.43234 0.00946 -0.00725 0.04372 -1.32102 708.06584 -220.94896 -0.00286 0.00000 0.00000 0.00000 - C 1.74036 1.86793 0.00760 0.02996 -0.05233 0.02981 -126.47323 344.94257 299.42849 0.00070 0.00000 0.00000 0.00000 - C 2.70366 2.64634 0.92940 -0.01562 0.05509 -0.03483 260.83058 -63.64614 374.49223 0.01064 0.00000 0.00000 0.00000 - C 1.71815 3.54162 1.74925 0.04740 0.01653 -0.01332 43.64392 -341.60983 413.94120 0.00494 0.00000 0.00000 0.00000 - C 2.56965 4.48065 2.66719 0.01872 -0.02153 -0.00604 25.73446 -577.99273 -601.17666 -0.00125 0.00000 0.00000 0.00000 - C 3.56456 1.78072 1.81545 -0.01075 -0.00536 -0.01289 -772.25504 66.13297 -198.65077 -0.00068 0.00000 0.00000 0.00000 - C 4.42222 2.69687 2.68650 -0.00098 0.01451 -0.02186 -267.45566 967.86157 253.13494 0.00145 0.00000 0.00000 0.00000 - C 3.49402 0.00486 -0.02330 0.01086 0.03093 -0.01151 74.68418 -178.66184 942.98004 0.00233 0.00000 0.00000 0.00000 - C 4.43552 0.94714 0.80614 -0.03566 -0.05615 0.06611 -1116.88718 230.89434 -1062.04660 -0.01112 0.00000 0.00000 0.00000 -16 -time= 95.000 (fs) Energy= -92.32518 (Hartree) Temperature= 366.099 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05250 3.58350 3.51463 -0.00817 -0.04569 0.05177 715.76891 -550.39464 796.29032 -0.00986 0.00000 0.00000 0.00000 - C 0.94933 4.42176 4.46380 -0.01625 0.02051 -0.02121 -106.44949 190.74574 40.73106 0.00633 0.00000 0.00000 0.00000 - C 0.04762 1.69071 1.81321 -0.01933 0.02878 -0.01995 21.39321 -25.23308 -479.92012 -0.00620 0.00000 0.00000 0.00000 - C 0.95947 2.62013 2.65597 -0.05698 0.02595 -0.00282 122.33458 -227.65977 -712.20155 0.00136 0.00000 0.00000 0.00000 - C 1.83629 -0.00577 1.79229 -0.03538 -0.01535 -0.00495 1130.57932 379.58686 911.80286 -0.00151 0.00000 0.00000 0.00000 - C 2.62109 0.88776 2.71614 0.06914 -0.00400 -0.03100 -320.56877 -313.73903 -579.15206 -0.00224 0.00000 0.00000 0.00000 - C 1.79245 1.77832 3.56980 0.00729 0.01952 -0.00915 81.74191 -496.94592 -337.33431 0.00917 0.00000 0.00000 0.00000 - C 2.70992 2.65376 4.43195 0.00943 -0.01653 0.04715 37.76310 673.13754 -39.35040 -0.00378 0.00000 0.00000 0.00000 - C 1.74034 1.86920 0.01180 0.02829 -0.05114 0.02192 -2.01650 126.98467 419.84417 -0.00037 0.00000 0.00000 0.00000 - C 2.70560 2.64798 0.93168 -0.01814 0.05288 -0.03456 194.65681 163.92253 228.10112 0.01219 0.00000 0.00000 0.00000 - C 1.72054 3.53891 1.75280 0.04338 0.01910 -0.02109 238.65451 -270.83810 355.86146 0.00542 0.00000 0.00000 0.00000 - C 2.57068 4.47403 2.66097 0.01774 -0.01556 0.00269 102.74214 -662.24900 -621.73658 -0.00202 0.00000 0.00000 0.00000 - C 3.55646 1.78116 1.81295 -0.00605 -0.00276 -0.01171 -810.72845 43.71717 -250.43191 -0.00032 0.00000 0.00000 0.00000 - C 4.41953 2.70708 2.68811 0.00352 0.00437 -0.01781 -269.41484 1020.63723 161.05051 -0.00014 0.00000 0.00000 0.00000 - C 3.49521 0.00436 -0.01441 0.00671 0.03444 -0.02348 118.96402 -49.74452 888.46009 0.00490 0.00000 0.00000 0.00000 - C 4.42297 0.94712 0.79832 -0.02544 -0.05511 0.07466 -1255.42048 -1.92766 -782.01467 -0.01292 0.00000 0.00000 0.00000 -16 -time= 96.000 (fs) Energy= -92.32663 (Hartree) Temperature= 375.787 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05929 3.57614 3.52470 -0.01405 -0.03952 0.03955 678.96260 -736.33056 1006.22134 -0.01162 0.00000 0.00000 0.00000 - C 0.94760 4.42451 4.46333 -0.00810 0.01683 -0.01589 -172.95070 274.66983 -47.05829 0.00656 0.00000 0.00000 0.00000 - C 0.04703 1.69165 1.80761 -0.02072 0.02876 -0.01965 -58.38188 93.77653 -560.23074 -0.00559 0.00000 0.00000 0.00000 - C 0.95834 2.61893 2.64876 -0.05174 0.02224 0.00595 -113.22287 -119.46065 -720.81092 0.00179 0.00000 0.00000 0.00000 - C 1.84609 -0.00263 1.80116 -0.04778 -0.01534 -0.01552 979.70105 314.74805 887.24787 -0.00108 0.00000 0.00000 0.00000 - C 2.62075 0.88448 2.70909 0.07694 -0.00213 -0.01705 -33.86277 -328.70981 -704.60211 0.00021 0.00000 0.00000 0.00000 - C 1.79357 1.77418 3.56606 0.00096 0.02208 -0.01094 111.51815 -414.09581 -373.71145 0.00825 0.00000 0.00000 0.00000 - C 2.71069 2.65978 4.43350 0.00841 -0.02432 0.04788 76.57837 602.15005 155.23142 -0.00448 0.00000 0.00000 0.00000 - C 1.74149 1.86836 0.01688 0.02502 -0.04745 0.01224 114.77587 -84.38334 508.30032 -0.00145 0.00000 0.00000 0.00000 - C 2.70679 2.65179 0.93253 -0.01975 0.04765 -0.03289 119.03545 381.48812 84.41577 0.01311 0.00000 0.00000 0.00000 - C 1.72471 3.53700 1.75548 0.03663 0.02086 -0.02711 416.63360 -190.68721 267.15510 0.00582 0.00000 0.00000 0.00000 - C 2.57243 4.46680 2.65489 0.01743 -0.00880 0.01102 175.52302 -723.36748 -608.01693 -0.00281 0.00000 0.00000 0.00000 - C 3.54814 1.78148 1.80997 -0.00125 0.00007 -0.01051 -832.05308 32.30398 -297.74473 0.00022 0.00000 0.00000 0.00000 - C 4.41699 2.71742 2.68897 0.00833 -0.00635 -0.01275 -253.63211 1034.31733 86.73955 -0.00197 0.00000 0.00000 0.00000 - C 3.49668 0.00529 -0.00654 0.00221 0.03514 -0.03357 146.16135 92.70104 787.55913 0.00732 0.00000 0.00000 0.00000 - C 4.40942 0.94483 0.79361 -0.01279 -0.05031 0.07957 -1354.78605 -229.12006 -470.69534 -0.01430 0.00000 0.00000 0.00000 -16 -time= 97.000 (fs) Energy= -92.32878 (Hartree) Temperature= 398.944 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06549 3.56715 3.53638 -0.01921 -0.03153 0.02564 620.00390 -898.39029 1168.08370 -0.01310 0.00000 0.00000 0.00000 - C 0.94554 4.42795 4.46220 -0.00031 0.01231 -0.00974 -206.09069 343.97713 -112.71904 0.00663 0.00000 0.00000 0.00000 - C 0.04560 1.69378 1.80120 -0.02198 0.02838 -0.01847 -143.85083 212.59760 -640.70785 -0.00481 0.00000 0.00000 0.00000 - C 0.95507 2.61866 2.64181 -0.04412 0.01805 0.01398 -326.77674 -27.25418 -695.27895 0.00211 0.00000 0.00000 0.00000 - C 1.85390 -0.00012 1.80938 -0.05741 -0.01492 -0.02503 780.97219 251.06755 821.75148 -0.00071 0.00000 0.00000 0.00000 - C 2.62359 0.88111 2.70135 0.08080 0.00049 -0.00257 284.12655 -336.88021 -774.13904 0.00318 0.00000 0.00000 0.00000 - C 1.79472 1.77096 3.56187 -0.00535 0.02215 -0.01143 115.39741 -322.12016 -418.44187 0.00693 0.00000 0.00000 0.00000 - C 2.71180 2.66479 4.43703 0.00627 -0.03020 0.04548 111.28012 500.95352 352.74203 -0.00498 0.00000 0.00000 0.00000 - C 1.74367 1.86555 0.02246 0.02069 -0.04177 0.00148 218.03941 -280.17668 558.07944 -0.00237 0.00000 0.00000 0.00000 - C 2.70717 2.65757 0.93201 -0.02043 0.03961 -0.03002 37.32118 577.96418 -51.68348 0.01341 0.00000 0.00000 0.00000 - C 1.73038 3.53596 1.75702 0.02729 0.02181 -0.03104 567.44117 -104.08796 154.68198 0.00604 0.00000 0.00000 0.00000 - C 2.57491 4.45921 2.64927 0.01777 -0.00143 0.01848 247.36373 -758.52435 -561.69144 -0.00356 0.00000 0.00000 0.00000 - C 3.53978 1.78180 1.80656 0.00364 0.00299 -0.00917 -835.94893 32.69038 -340.84067 0.00090 0.00000 0.00000 0.00000 - C 4.41480 2.72749 2.68931 0.01294 -0.01694 -0.00737 -218.79692 1006.76746 33.87018 -0.00406 0.00000 0.00000 0.00000 - C 3.49823 0.00767 -0.00006 -0.00254 0.03282 -0.04104 155.14297 237.91731 647.65666 0.00951 0.00000 0.00000 0.00000 - C 4.39537 0.94047 0.79220 0.00176 -0.04227 0.08082 -1405.62453 -436.50131 -141.36314 -0.01511 0.00000 0.00000 0.00000 -16 -time= 98.000 (fs) Energy= -92.33123 (Hartree) Temperature= 431.048 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07090 3.55685 3.54913 -0.02312 -0.02186 0.01075 541.45480 -1030.02903 1275.84064 -0.01434 0.00000 0.00000 0.00000 - C 0.94346 4.43190 4.46067 0.00646 0.00708 -0.00326 -207.63297 395.50788 -153.18422 0.00649 0.00000 0.00000 0.00000 - C 0.04325 1.69708 1.79402 -0.02282 0.02747 -0.01607 -234.93547 330.44881 -718.03916 -0.00386 0.00000 0.00000 0.00000 - C 0.94997 2.61913 2.63543 -0.03477 0.01366 0.02068 -509.74142 47.49869 -638.45509 0.00228 0.00000 0.00000 0.00000 - C 1.85935 0.00178 1.81658 -0.06346 -0.01395 -0.03256 544.60532 189.82514 719.38712 -0.00031 0.00000 0.00000 0.00000 - C 2.62978 0.87775 2.69349 0.08011 0.00334 0.01145 618.89973 -335.23520 -785.89371 0.00635 0.00000 0.00000 0.00000 - C 1.79566 1.76865 3.55721 -0.01088 0.02012 -0.01046 93.47325 -230.83681 -466.32158 0.00532 0.00000 0.00000 0.00000 - C 2.71317 2.66856 4.44244 0.00296 -0.03375 0.03982 137.41451 376.83890 541.43603 -0.00532 0.00000 0.00000 0.00000 - C 1.74671 1.86102 0.02811 0.01588 -0.03460 -0.00950 303.98970 -453.28299 565.01091 -0.00301 0.00000 0.00000 0.00000 - C 2.70670 2.66500 0.93025 -0.02045 0.02909 -0.02631 -47.10986 742.79306 -175.97322 0.01321 0.00000 0.00000 0.00000 - C 1.73719 3.53582 1.75729 0.01584 0.02193 -0.03255 681.22571 -13.87727 26.47160 0.00601 0.00000 0.00000 0.00000 - C 2.57812 4.45156 2.64441 0.01857 0.00632 0.02456 321.30837 -765.39488 -486.03737 -0.00418 0.00000 0.00000 0.00000 - C 3.53156 1.78226 1.80277 0.00868 0.00588 -0.00749 -822.03258 45.22894 -379.27495 0.00165 0.00000 0.00000 0.00000 - C 4.41315 2.73687 2.68935 0.01686 -0.02689 -0.00234 -165.52525 938.23558 3.43790 -0.00636 0.00000 0.00000 0.00000 - C 3.49968 0.01141 0.00473 -0.00722 0.02751 -0.04548 144.90096 374.18658 478.76710 0.01138 0.00000 0.00000 0.00000 - C 4.38136 0.93435 0.79413 0.01735 -0.03159 0.07856 -1400.29480 -611.90740 192.82801 -0.01530 0.00000 0.00000 0.00000 -16 -time= 99.000 (fs) Energy= -92.33353 (Hartree) Temperature= 466.784 (Given Temp.= 1000.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07538 3.54560 3.56239 -0.02534 -0.01084 -0.00434 447.90670 -1124.84784 1325.76542 -0.01538 0.00000 0.00000 0.00000 - C 0.94164 4.43617 4.45900 0.01170 0.00145 0.00303 -181.71815 426.53895 -167.28543 0.00623 0.00000 0.00000 0.00000 - C 0.03994 1.70154 1.78614 -0.02278 0.02581 -0.01232 -330.44890 445.69983 -787.54679 -0.00273 0.00000 0.00000 0.00000 - C 0.94342 2.62018 2.62987 -0.02428 0.00925 0.02565 -655.91237 104.35101 -555.37967 0.00230 0.00000 0.00000 0.00000 - C 1.86219 0.00311 1.82245 -0.06533 -0.01218 -0.03740 283.95845 132.89547 587.53057 0.00004 0.00000 0.00000 0.00000 - C 2.63931 0.87453 2.68608 0.07441 0.00579 0.02384 953.40589 -322.73803 -741.66812 0.00930 0.00000 0.00000 0.00000 - C 1.79615 1.76716 3.55210 -0.01491 0.01644 -0.00791 48.79574 -148.37698 -511.56455 0.00365 0.00000 0.00000 0.00000 - C 2.71468 2.67095 4.44953 -0.00177 -0.03485 0.03091 150.25075 238.64438 708.71213 -0.00553 0.00000 0.00000 0.00000 - C 1.75042 1.85504 0.03339 0.01109 -0.02640 -0.02008 371.03414 -598.44809 528.06813 -0.00337 0.00000 0.00000 0.00000 - C 2.70538 2.67366 0.92739 -0.01994 0.01653 -0.02203 -132.02911 866.48686 -285.64068 0.01270 0.00000 0.00000 0.00000 - C 1.74469 3.53659 1.75620 0.00286 0.02144 -0.03149 749.68636 76.99579 -108.23928 0.00571 0.00000 0.00000 0.00000 - C 2.58212 4.44414 2.64055 0.01936 0.01414 0.02883 399.60334 -742.31683 -386.26918 -0.00464 0.00000 0.00000 0.00000 - C 3.52366 1.78296 1.79865 0.01394 0.00861 -0.00542 -789.48283 69.82522 -411.85021 0.00242 0.00000 0.00000 0.00000 - C 4.41218 2.74518 2.68928 0.01959 -0.03563 0.00182 -96.37771 830.79244 -6.17337 -0.00862 0.00000 0.00000 0.00000 - C 3.50083 0.01631 0.00765 -0.01128 0.01961 -0.04655 115.59023 489.78585 292.36622 0.01286 0.00000 0.00000 0.00000 - C 4.36802 0.92690 0.79932 0.03288 -0.01920 0.07289 -1334.26252 -745.28803 519.17480 -0.01494 0.00000 0.00000 0.00000 -16 -time= 100.000 (fs) Energy= -92.33525 (Hartree) Temperature= 500.483 (Given Temp.= 999.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07884 3.53383 3.57556 -0.02549 0.00117 -0.01892 345.76906 -1177.39214 1316.84008 -0.01623 0.00000 0.00000 0.00000 - C 0.94030 4.44052 4.45744 0.01498 -0.00435 0.00870 -134.44246 435.42919 -155.68676 0.00584 0.00000 0.00000 0.00000 - C 0.03567 1.70710 1.77770 -0.02151 0.02319 -0.00695 -427.21752 555.77556 -843.83338 -0.00143 0.00000 0.00000 0.00000 - C 0.93580 2.62161 2.62535 -0.01342 0.00493 0.02864 -761.12692 143.42439 -452.55323 0.00221 0.00000 0.00000 0.00000 - C 1.86233 0.00394 1.82682 -0.06271 -0.00951 -0.03915 14.78339 83.27250 436.47369 0.00023 0.00000 0.00000 0.00000 - C 2.65200 0.87152 2.67960 0.06367 0.00736 0.03388 1268.47554 -300.88544 -647.61995 0.01165 0.00000 0.00000 0.00000 - C 1.79602 1.76635 3.54662 -0.01702 0.01160 -0.00393 -12.79785 -81.16804 -547.66928 0.00220 0.00000 0.00000 0.00000 - C 2.71611 2.67190 4.45795 -0.00796 -0.03347 0.01901 143.87360 95.69376 841.86414 -0.00560 0.00000 0.00000 0.00000 - C 1.75461 1.84792 0.03788 0.00669 -0.01769 -0.02963 419.47934 -712.00259 448.46930 -0.00354 0.00000 0.00000 0.00000 - C 2.70322 2.68307 0.92360 -0.01918 0.00264 -0.01749 -215.69019 940.93379 -378.80573 0.01212 0.00000 0.00000 0.00000 - C 1.75236 3.53826 1.75381 -0.01069 0.02047 -0.02783 766.57032 166.48921 -239.43376 0.00510 0.00000 0.00000 0.00000 - C 2.58694 4.43725 2.63786 0.01976 0.02178 0.03092 482.57330 -688.65912 -269.12999 -0.00483 0.00000 0.00000 0.00000 - C 3.51629 1.78402 1.79428 0.01939 0.01107 -0.00266 -737.04482 106.02324 -436.95985 0.00312 0.00000 0.00000 0.00000 - C 4.41202 2.75206 2.68930 0.02091 -0.04283 0.00468 -15.81402 688.58549 1.46437 -0.01055 0.00000 0.00000 0.00000 - C 3.50153 0.02205 0.00867 -0.01408 0.00979 -0.04403 69.50706 574.43757 101.35545 0.01383 0.00000 0.00000 0.00000 - C 4.35595 0.91860 0.80757 0.04721 -0.00609 0.06399 -1206.89784 -829.95736 825.22492 -0.01413 0.00000 0.00000 0.00000 -16 -time= 101.000 (fs) Energy= -92.33596 (Hartree) Temperature= 526.417 (Given Temp.= 998.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08127 3.52200 3.58807 -0.02360 0.01368 -0.03220 242.93017 -1183.32532 1250.53637 -0.01676 0.00000 0.00000 0.00000 - C 0.93956 4.44473 4.45623 0.01616 -0.01003 0.01333 -73.59973 421.33555 -120.76927 0.00524 0.00000 0.00000 0.00000 - C 0.03046 1.71367 1.76890 -0.01867 0.01946 -0.00002 -520.62474 657.18822 -880.24827 -0.00004 0.00000 0.00000 0.00000 - C 0.92756 2.62326 2.62197 -0.00287 0.00096 0.02963 -823.98772 165.19705 -337.55602 0.00211 0.00000 0.00000 0.00000 - C 1.85988 0.00439 1.82960 -0.05575 -0.00603 -0.03769 -245.69747 44.51261 278.08383 0.00030 0.00000 0.00000 0.00000 - C 2.66744 0.86879 2.67447 0.04844 0.00790 0.04105 1544.41741 -273.08114 -512.61500 0.01307 0.00000 0.00000 0.00000 - C 1.79518 1.76601 3.54093 -0.01707 0.00617 0.00142 -83.73445 -33.74798 -568.82147 0.00118 0.00000 0.00000 0.00000 - C 2.71723 2.67148 4.46723 -0.01564 -0.02968 0.00467 111.97465 -42.46019 928.74105 -0.00542 0.00000 0.00000 0.00000 - C 1.75912 1.84000 0.04118 0.00291 -0.00904 -0.03761 450.98671 -792.03364 329.69152 -0.00358 0.00000 0.00000 0.00000 - C 2.70024 2.69268 0.91906 -0.01834 -0.01188 -0.01309 -297.48706 960.49052 -454.72130 0.01153 0.00000 0.00000 0.00000 - C 1.75965 3.54079 1.75024 -0.02385 0.01912 -0.02164 729.04713 253.00473 -357.00252 0.00415 0.00000 0.00000 0.00000 - C 2.59263 4.43120 2.63643 0.01918 0.02885 0.03056 568.93148 -604.52105 -142.97175 -0.00474 0.00000 0.00000 0.00000 - C 3.50966 1.78555 1.78976 0.02497 0.01312 0.00075 -663.40322 152.95794 -451.81594 0.00379 0.00000 0.00000 0.00000 - C 4.41273 2.75723 2.68951 0.02057 -0.04824 0.00615 70.74014 516.99896 21.11462 -0.01193 0.00000 0.00000 0.00000 - C 3.50164 0.02826 0.00786 -0.01496 -0.00113 -0.03800 11.50912 620.35239 -80.40945 0.01410 0.00000 0.00000 0.00000 - C 4.34573 0.90997 0.81856 0.05922 0.00685 0.05198 -1022.00243 -862.86866 1098.76361 -0.01299 0.00000 0.00000 0.00000 -16 -time= 102.000 (fs) Energy= -92.33533 (Hartree) Temperature= 539.540 (Given Temp.= 997.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08274 3.51060 3.59938 -0.01993 0.02606 -0.04359 147.37724 -1140.02760 1131.17612 -0.01682 0.00000 0.00000 0.00000 - C 0.93949 4.44858 4.45557 0.01534 -0.01527 0.01657 -7.43489 384.43631 -66.55920 0.00434 0.00000 0.00000 0.00000 - C 0.02442 1.72113 1.76000 -0.01410 0.01445 0.00832 -604.43087 745.60324 -890.21793 0.00126 0.00000 0.00000 0.00000 - C 0.91911 2.62497 2.61979 0.00675 -0.00252 0.02884 -845.56861 171.06078 -218.01138 0.00207 0.00000 0.00000 0.00000 - C 1.85507 0.00459 1.83084 -0.04502 -0.00221 -0.03336 -480.50683 19.92746 124.71181 0.00033 0.00000 0.00000 0.00000 - C 2.68507 0.86635 2.67100 0.02970 0.00757 0.04514 1763.37599 -243.38387 -347.63013 0.01338 0.00000 0.00000 0.00000 - C 1.79362 1.76593 3.53524 -0.01502 0.00047 0.00776 -155.85003 -8.48288 -569.23379 0.00059 0.00000 0.00000 0.00000 - C 2.71771 2.66981 4.47682 -0.02467 -0.02376 -0.01141 48.04666 -166.38759 959.00538 -0.00492 0.00000 0.00000 0.00000 - C 1.76380 1.83161 0.04295 -0.00018 -0.00085 -0.04360 468.07698 -838.73569 177.26708 -0.00349 0.00000 0.00000 0.00000 - C 2.69647 2.70190 0.91392 -0.01746 -0.02604 -0.00905 -377.32475 922.07828 -514.16696 0.01091 0.00000 0.00000 0.00000 - C 1.76603 3.54414 1.74573 -0.03556 0.01756 -0.01329 638.03679 335.39491 -450.89955 0.00286 0.00000 0.00000 0.00000 - C 2.59918 4.42629 2.63625 0.01734 0.03501 0.02760 655.01627 -491.48936 -17.34227 -0.00442 0.00000 0.00000 0.00000 - C 3.50398 1.78764 1.78522 0.03056 0.01466 0.00490 -567.34239 209.24645 -453.69895 0.00446 0.00000 0.00000 0.00000 - C 4.41430 2.76046 2.68998 0.01861 -0.05163 0.00615 156.91832 322.32545 47.11084 -0.01264 0.00000 0.00000 0.00000 - C 3.50113 0.03448 0.00547 -0.01342 -0.01223 -0.02866 -50.74789 622.74288 -239.17813 0.01375 0.00000 0.00000 0.00000 - C 4.33786 0.90152 0.83184 0.06809 0.01880 0.03710 -787.64200 -844.30877 1327.66704 -0.01164 0.00000 0.00000 0.00000 -16 -time= 103.000 (fs) Energy= -92.33328 (Hartree) Temperature= 536.648 (Given Temp.= 996.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08341 3.50012 3.60903 -0.01507 0.03763 -0.05263 66.14676 -1047.19945 965.35141 -0.01652 0.00000 0.00000 0.00000 - C 0.94005 4.45184 4.45558 0.01280 -0.01966 0.01823 56.03611 326.12874 1.66736 0.00321 0.00000 0.00000 0.00000 - C 0.01770 1.72929 1.75132 -0.00784 0.00829 0.01771 -671.67400 815.96887 -867.62171 0.00234 0.00000 0.00000 0.00000 - C 0.91082 2.62660 2.61878 0.01500 -0.00537 0.02648 -829.33137 162.89107 -100.80427 0.00212 0.00000 0.00000 0.00000 - C 1.84833 0.00470 1.83072 -0.03144 0.00135 -0.02677 -674.76111 10.96737 -12.31088 0.00043 0.00000 0.00000 0.00000 - C 2.70418 0.86420 2.66935 0.00874 0.00680 0.04630 1910.90817 -215.23330 -164.32750 0.01257 0.00000 0.00000 0.00000 - C 1.79141 1.76586 3.52979 -0.01130 -0.00515 0.01481 -220.79131 -6.65322 -544.58507 0.00027 0.00000 0.00000 0.00000 - C 2.71717 2.66714 4.48607 -0.03463 -0.01603 -0.02825 -54.25788 -267.57812 924.80636 -0.00401 0.00000 0.00000 0.00000 - C 1.76854 1.82307 0.04293 -0.00267 0.00650 -0.04720 473.48256 -853.77914 -1.63781 -0.00332 0.00000 0.00000 0.00000 - C 2.69192 2.71016 0.90833 -0.01654 -0.03881 -0.00561 -455.44725 826.31143 -558.72572 0.01027 0.00000 0.00000 0.00000 - C 1.77101 3.54827 1.74061 -0.04489 0.01565 -0.00322 498.49056 413.05348 -512.26753 0.00120 0.00000 0.00000 0.00000 - C 2.60654 4.42276 2.63723 0.01399 0.04008 0.02210 735.91825 -352.47933 97.47618 -0.00394 0.00000 0.00000 0.00000 - C 3.49950 1.79037 1.78083 0.03591 0.01541 0.00974 -448.15977 273.10693 -439.36979 0.00517 0.00000 0.00000 0.00000 - C 4.41666 2.76158 2.69072 0.01514 -0.05292 0.00476 236.28433 111.78257 73.49308 -0.01263 0.00000 0.00000 0.00000 - C 3.50006 0.04029 0.00185 -0.00929 -0.02280 -0.01647 -107.56680 580.36307 -361.60059 0.01287 0.00000 0.00000 0.00000 - C 4.33270 0.89375 0.84684 0.07316 0.02917 0.01986 -515.27725 -777.65097 1500.45648 -0.01002 0.00000 0.00000 0.00000 -16 -time= 104.000 (fs) Energy= -92.33004 (Hartree) Temperature= 517.844 (Given Temp.= 995.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08345 3.49105 3.61665 -0.00972 0.04756 -0.05892 4.12429 -907.12252 761.45217 -0.01582 0.00000 0.00000 0.00000 - C 0.94115 4.45433 4.45636 0.00898 -0.02280 0.01817 110.00213 249.34710 77.72015 0.00183 0.00000 0.00000 0.00000 - C 0.01055 1.73792 1.74325 -0.00026 0.00127 0.02743 -715.36023 863.51602 -807.60956 0.00310 0.00000 0.00000 0.00000 - C 0.90301 2.62803 2.61886 0.02162 -0.00726 0.02287 -780.32456 143.06898 7.99543 0.00230 0.00000 0.00000 0.00000 - C 1.84016 0.00487 1.82948 -0.01634 0.00403 -0.01872 -816.82949 16.74937 -124.01754 0.00077 0.00000 0.00000 0.00000 - C 2.72396 0.86230 2.66961 -0.01268 0.00611 0.04469 1977.53578 -190.36180 26.04767 0.01075 0.00000 0.00000 0.00000 - C 1.78870 1.76558 3.52488 -0.00641 -0.01042 0.02210 -271.68408 -28.25914 -491.53141 -0.00001 0.00000 0.00000 0.00000 - C 2.71517 2.66375 4.49429 -0.04473 -0.00705 -0.04473 -199.71013 -338.69634 821.88879 -0.00267 0.00000 0.00000 0.00000 - C 1.77323 1.81467 0.04095 -0.00472 0.01266 -0.04821 469.64604 -840.36222 -198.33786 -0.00304 0.00000 0.00000 0.00000 - C 2.68660 2.71694 0.90242 -0.01532 -0.04924 -0.00286 -531.91733 677.72067 -590.99116 0.00949 0.00000 0.00000 0.00000 - C 1.77420 3.55312 1.73527 -0.05100 0.01320 0.00782 319.06653 484.83797 -533.80591 -0.00070 0.00000 0.00000 0.00000 - C 2.61460 4.42085 2.63914 0.00917 0.04374 0.01445 805.67671 -191.09908 191.17487 -0.00333 0.00000 0.00000 0.00000 - C 3.49644 1.79379 1.77677 0.04083 0.01523 0.01500 -305.91918 341.65018 -405.77008 0.00588 0.00000 0.00000 0.00000 - C 4.41969 2.76051 2.69166 0.01047 -0.05200 0.00222 302.85539 -107.00111 94.52712 -0.01202 0.00000 0.00000 0.00000 - C 3.49858 0.04523 -0.00251 -0.00288 -0.03225 -0.00233 -148.28562 494.55680 -435.97046 0.01158 0.00000 0.00000 0.00000 - C 4.33051 0.88706 0.86291 0.07413 0.03756 0.00108 -218.87624 -668.54488 1607.22778 -0.00812 0.00000 0.00000 0.00000 -16 -time= 105.000 (fs) Energy= -92.32621 (Hartree) Temperature= 488.204 (Given Temp.= 994.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08308 3.48380 3.62194 -0.00470 0.05516 -0.06204 -36.66826 -725.37633 529.55493 -0.01458 0.00000 0.00000 0.00000 - C 0.94264 4.45592 4.45791 0.00433 -0.02446 0.01638 149.19141 158.68299 154.92041 0.00019 0.00000 0.00000 0.00000 - C 0.00325 1.74677 1.73617 0.00795 -0.00617 0.03670 -729.82767 884.51987 -707.95155 0.00353 0.00000 0.00000 0.00000 - C 0.89597 2.62919 2.61990 0.02636 -0.00806 0.01843 -704.71312 115.32413 103.52658 0.00256 0.00000 0.00000 0.00000 - C 1.83115 0.00520 1.82744 -0.00099 0.00537 -0.00998 -900.27295 33.79906 -204.41540 0.00138 0.00000 0.00000 0.00000 - C 2.74356 0.86061 2.67174 -0.03283 0.00596 0.04061 1960.51876 -168.44632 212.96935 0.00809 0.00000 0.00000 0.00000 - C 1.78566 1.76486 3.52079 -0.00087 -0.01507 0.02913 -303.68160 -72.34484 -408.31632 -0.00032 0.00000 0.00000 0.00000 - C 2.71127 2.66001 4.50079 -0.05388 0.00239 -0.05961 -390.27346 -374.38412 650.26756 -0.00092 0.00000 0.00000 0.00000 - C 1.77782 1.80664 0.03692 -0.00645 0.01731 -0.04652 458.25493 -803.00747 -403.11888 -0.00265 0.00000 0.00000 0.00000 - C 2.68054 2.72178 0.89628 -0.01359 -0.05643 -0.00082 -605.85139 484.57560 -613.75608 0.00844 0.00000 0.00000 0.00000 - C 1.77532 3.55861 1.73016 -0.05333 0.00996 0.01916 111.83491 548.70630 -510.96104 -0.00268 0.00000 0.00000 0.00000 - C 2.62318 4.42073 2.64169 0.00327 0.04571 0.00532 858.38030 -12.18779 254.95778 -0.00264 0.00000 0.00000 0.00000 - C 3.49503 1.79790 1.77327 0.04483 0.01393 0.02052 -141.45190 411.34146 -350.62326 0.00660 0.00000 0.00000 0.00000 - C 4.42321 2.75725 2.69272 0.00504 -0.04893 -0.00118 351.76653 -326.00755 105.49075 -0.01096 0.00000 0.00000 0.00000 - C 3.49694 0.04892 -0.00704 0.00493 -0.04007 0.01255 -163.32740 368.94276 -453.68687 0.00998 0.00000 0.00000 0.00000 - C 4.33138 0.88182 0.87933 0.07104 0.04387 -0.01822 86.12089 -524.13776 1641.14204 -0.00600 0.00000 0.00000 0.00000 -16 -time= 106.000 (fs) Energy= -92.32273 (Hartree) Temperature= 457.910 (Given Temp.= 993.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08251 3.47870 3.62475 -0.00071 0.05974 -0.06183 -57.36664 -510.12856 281.27557 -0.01285 0.00000 0.00000 0.00000 - C 0.94434 4.45652 4.46017 -0.00064 -0.02442 0.01300 170.08271 59.68663 226.47049 -0.00156 0.00000 0.00000 0.00000 - C -0.00387 1.75554 1.73047 0.01601 -0.01325 0.04445 -712.05389 877.00454 -569.45850 0.00370 0.00000 0.00000 0.00000 - C 0.88987 2.63003 2.62172 0.02939 -0.00769 0.01353 -609.52757 83.93495 182.55475 0.00275 0.00000 0.00000 0.00000 - C 1.82192 0.00577 1.82493 0.01334 0.00510 -0.00133 -923.42315 56.81684 -250.46559 0.00219 0.00000 0.00000 0.00000 - C 2.76220 0.85914 2.67561 -0.05053 0.00668 0.03440 1863.82512 -147.15416 386.94632 0.00492 0.00000 0.00000 0.00000 - C 1.78252 1.76349 3.51784 0.00470 -0.01886 0.03549 -313.93044 -136.91794 -295.21454 -0.00070 0.00000 0.00000 0.00000 - C 2.70503 2.65628 4.50494 -0.06085 0.01150 -0.07167 -623.75933 -372.30756 414.63373 0.00109 0.00000 0.00000 0.00000 - C 1.78222 1.79916 0.03086 -0.00807 0.02035 -0.04225 440.54384 -747.51312 -605.96453 -0.00218 0.00000 0.00000 0.00000 - C 2.67378 2.72437 0.88998 -0.01113 -0.05971 0.00060 -675.48833 258.79376 -630.03203 0.00707 0.00000 0.00000 0.00000 - C 1.77423 3.56462 1.72574 -0.05164 0.00566 0.02991 -108.92110 601.59343 -441.65492 -0.00449 0.00000 0.00000 0.00000 - C 2.63208 4.42252 2.64451 -0.00314 0.04570 -0.00436 889.57419 178.36722 282.35943 -0.00200 0.00000 0.00000 0.00000 - C 3.49545 1.80268 1.77054 0.04756 0.01138 0.02585 42.61123 477.96165 -272.30136 0.00726 0.00000 0.00000 0.00000 - C 4.42701 2.75187 2.69374 -0.00066 -0.04375 -0.00505 379.83549 -537.32917 102.65024 -0.00961 0.00000 0.00000 0.00000 - C 3.49548 0.05101 -0.01115 0.01306 -0.04596 0.02676 -146.39693 209.09983 -410.80346 0.00810 0.00000 0.00000 0.00000 - C 4.33522 0.87830 0.89531 0.06433 0.04811 -0.03693 384.39481 -351.90835 1599.00438 -0.00370 0.00000 0.00000 0.00000 -16 -time= 107.000 (fs) Energy= -92.32064 (Hartree) Temperature= 440.424 (Given Temp.= 992.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08189 3.47598 3.62504 0.00180 0.06098 -0.05825 -61.94512 -272.33827 29.07057 -0.01075 0.00000 0.00000 0.00000 - C 0.94605 4.45610 4.46303 -0.00552 -0.02270 0.00827 171.10211 -41.21863 285.98011 -0.00318 0.00000 0.00000 0.00000 - C -0.01049 1.76395 1.72650 0.02289 -0.01919 0.04964 -662.01199 841.93102 -396.99170 0.00371 0.00000 0.00000 0.00000 - C 0.88486 2.63056 2.62416 0.03076 -0.00609 0.00855 -501.11166 53.58787 243.26003 0.00288 0.00000 0.00000 0.00000 - C 1.81303 0.00657 1.82231 0.02565 0.00331 0.00663 -889.51229 79.30427 -262.03942 0.00311 0.00000 0.00000 0.00000 - C 2.77916 0.85791 2.68101 -0.06502 0.00828 0.02639 1695.78370 -122.82867 539.75696 0.00158 0.00000 0.00000 0.00000 - C 1.77950 1.76130 3.51630 0.00979 -0.02142 0.04060 -301.89595 -219.15344 -153.80849 -0.00114 0.00000 0.00000 0.00000 - C 2.69610 2.65295 4.50618 -0.06426 0.01931 -0.07964 -893.14146 -333.05629 124.40503 0.00310 0.00000 0.00000 0.00000 - C 1.78639 1.79236 0.02289 -0.00969 0.02171 -0.03552 416.84471 -680.03396 -797.03170 -0.00171 0.00000 0.00000 0.00000 - C 2.66640 2.72452 0.88356 -0.00770 -0.05887 0.00164 -738.09637 14.93153 -642.40626 0.00541 0.00000 0.00000 0.00000 - C 1.77095 3.57101 1.72247 -0.04597 0.00019 0.03933 -327.75121 639.20593 -327.04007 -0.00597 0.00000 0.00000 0.00000 - C 2.64105 4.42625 2.64722 -0.00939 0.04336 -0.01362 897.00362 373.56474 270.56529 -0.00152 0.00000 0.00000 0.00000 - C 3.49788 1.80804 1.76884 0.04866 0.00760 0.03047 242.29637 536.60387 -170.68267 0.00781 0.00000 0.00000 0.00000 - C 4.43087 2.74454 2.69458 -0.00604 -0.03667 -0.00897 385.68617 -733.03736 83.78725 -0.00811 0.00000 0.00000 0.00000 - C 3.49452 0.05123 -0.01424 0.02023 -0.04941 0.03873 -95.44175 21.57425 -308.61563 0.00606 0.00000 0.00000 0.00000 - C 4.34184 0.87671 0.91013 0.05466 0.05035 -0.05387 662.19114 -159.03686 1481.79070 -0.00127 0.00000 0.00000 0.00000 -16 -time= 108.000 (fs) Energy= -92.32074 (Hartree) Temperature= 449.178 (Given Temp.= 991.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08132 3.47573 3.62290 0.00264 0.05868 -0.05150 -56.25671 -24.19857 -214.23385 -0.00832 0.00000 0.00000 0.00000 - C 0.94757 4.45473 4.46631 -0.01001 -0.01941 0.00252 152.22087 -137.55192 327.96988 -0.00462 0.00000 0.00000 0.00000 - C -0.01633 1.77179 1.72451 0.02771 -0.02320 0.05134 -583.61634 783.30845 -199.54810 0.00364 0.00000 0.00000 0.00000 - C 0.88100 2.63086 2.62701 0.03075 -0.00346 0.00395 -385.54693 29.27183 285.33017 0.00297 0.00000 0.00000 0.00000 - C 1.80497 0.00752 1.81990 0.03517 0.00041 0.01330 -805.51484 95.05139 -241.21331 0.00403 0.00000 0.00000 0.00000 - C 2.79383 0.85700 2.68765 -0.07598 0.01056 0.01713 1467.46070 -91.54688 664.26713 -0.00171 0.00000 0.00000 0.00000 - C 1.77681 1.75815 3.51643 0.01393 -0.02256 0.04394 -268.99309 -314.78096 12.14059 -0.00165 0.00000 0.00000 0.00000 - C 2.68425 2.65034 4.50412 -0.06293 0.02494 -0.08247 -1185.82418 -261.04838 -206.01574 0.00478 0.00000 0.00000 0.00000 - C 1.79026 1.78629 0.01322 -0.01133 0.02154 -0.02678 386.92900 -607.04459 -966.70962 -0.00131 0.00000 0.00000 0.00000 - C 2.65851 2.72221 0.87703 -0.00328 -0.05393 0.00258 -789.83434 -231.44668 -652.39348 0.00354 0.00000 0.00000 0.00000 - C 1.76566 3.57758 1.72076 -0.03670 -0.00625 0.04670 -529.07263 656.48480 -170.91345 -0.00700 0.00000 0.00000 0.00000 - C 2.64985 4.43190 2.64942 -0.01460 0.03836 -0.02130 880.85953 564.72451 220.46952 -0.00113 0.00000 0.00000 0.00000 - C 3.50240 1.81387 1.76836 0.04762 0.00277 0.03377 452.19386 582.23765 -47.62063 0.00815 0.00000 0.00000 0.00000 - C 4.43457 2.73548 2.69506 -0.01062 -0.02801 -0.01244 370.21838 -905.94234 48.29433 -0.00645 0.00000 0.00000 0.00000 - C 3.49439 0.04938 -0.01578 0.02541 -0.05001 0.04716 -13.42636 -185.01409 -154.53130 0.00390 0.00000 0.00000 0.00000 - C 4.35092 0.87719 0.92308 0.04285 0.05054 -0.06782 908.20307 47.49577 1294.70786 0.00119 0.00000 0.00000 0.00000 -16 -time= 109.000 (fs) Energy= -92.32328 (Hartree) Temperature= 493.342 (Given Temp.= 990.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08085 3.47794 3.61854 0.00192 0.05302 -0.04208 -46.97884 220.96394 -436.39456 -0.00564 0.00000 0.00000 0.00000 - C 0.94872 4.45250 4.46979 -0.01390 -0.01494 -0.00365 114.45951 -223.17509 347.93274 -0.00582 0.00000 0.00000 0.00000 - C -0.02117 1.77887 1.72461 0.02989 -0.02486 0.04897 -484.32533 708.26463 10.00295 0.00357 0.00000 0.00000 0.00000 - C 0.87833 2.63101 2.63011 0.02955 -0.00009 0.00005 -267.81492 15.34771 310.06610 0.00302 0.00000 0.00000 0.00000 - C 1.79816 0.00851 1.81798 0.04135 -0.00314 0.01820 -681.32189 99.23072 -192.39624 0.00484 0.00000 0.00000 0.00000 - C 2.80574 0.85650 2.69521 -0.08318 0.01322 0.00709 1190.79862 -50.13252 755.16289 -0.00478 0.00000 0.00000 0.00000 - C 1.77463 1.75396 3.51839 0.01676 -0.02198 0.04499 -218.46584 -418.69463 196.73204 -0.00222 0.00000 0.00000 0.00000 - C 2.66941 2.64870 4.49855 -0.05612 0.02795 -0.07943 -1483.98403 -164.18759 -557.81047 0.00585 0.00000 0.00000 0.00000 - C 1.79376 1.78095 0.00215 -0.01296 0.02003 -0.01648 350.37463 -534.41957 -1106.79893 -0.00099 0.00000 0.00000 0.00000 - C 2.65024 2.71756 0.87043 0.00209 -0.04532 0.00380 -826.44454 -464.51512 -660.31835 0.00155 0.00000 0.00000 0.00000 - C 1.75868 3.58407 1.72096 -0.02461 -0.01333 0.05141 -698.36836 648.89653 19.99804 -0.00750 0.00000 0.00000 0.00000 - C 2.65830 4.43931 2.65080 -0.01835 0.03051 -0.02661 844.74938 741.55498 137.44079 -0.00070 0.00000 0.00000 0.00000 - C 3.50905 1.81997 1.76929 0.04421 -0.00294 0.03516 664.73944 610.30740 92.63328 0.00826 0.00000 0.00000 0.00000 - C 4.43793 2.72499 2.69504 -0.01384 -0.01810 -0.01495 336.15253 -1049.70327 -2.51245 -0.00457 0.00000 0.00000 0.00000 - C 3.49532 0.04537 -0.01539 0.02791 -0.04741 0.05101 92.59228 -400.31305 38.80112 0.00158 0.00000 0.00000 0.00000 - C 4.36206 0.87979 0.93355 0.02968 0.04849 -0.07778 1113.83736 260.57493 1047.46105 0.00353 0.00000 0.00000 0.00000 -16 -time= 110.000 (fs) Energy= -92.32774 (Hartree) Temperature= 573.614 (Given Temp.= 989.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08045 3.48244 3.61227 0.00000 0.04443 -0.03065 -40.49079 450.16835 -626.60897 -0.00281 0.00000 0.00000 0.00000 - C 0.94931 4.44957 4.47323 -0.01704 -0.00958 -0.00972 59.54891 -293.15298 343.52907 -0.00676 0.00000 0.00000 0.00000 - C -0.02491 1.78513 1.72677 0.02935 -0.02416 0.04244 -374.00202 625.66381 216.01485 0.00351 0.00000 0.00000 0.00000 - C 0.87680 2.63116 2.63331 0.02735 0.00364 -0.00281 -152.17704 15.15067 320.00270 0.00305 0.00000 0.00000 0.00000 - C 1.79287 0.00940 1.81676 0.04400 -0.00672 0.02103 -529.03050 88.86567 -121.89844 0.00551 0.00000 0.00000 0.00000 - C 2.81453 0.85653 2.70329 -0.08671 0.01580 -0.00323 878.52352 3.50357 808.54291 -0.00753 0.00000 0.00000 0.00000 - C 1.77308 1.74872 3.52231 0.01798 -0.01952 0.04309 -154.99599 -524.34342 391.84147 -0.00279 0.00000 0.00000 0.00000 - C 2.65175 2.64818 4.48946 -0.04373 0.02828 -0.07026 -1765.96865 -52.21659 -908.64592 0.00617 0.00000 0.00000 0.00000 - C 1.79683 1.77628 -0.00995 -0.01458 0.01746 -0.00521 306.78171 -467.24344 -1210.38705 -0.00079 0.00000 0.00000 0.00000 - C 2.64181 2.71087 0.86378 0.00824 -0.03382 0.00568 -843.54132 -669.59469 -664.85934 -0.00050 0.00000 0.00000 0.00000 - C 1.75044 3.59020 1.72333 -0.01059 -0.02034 0.05295 -823.57990 612.84713 236.58491 -0.00742 0.00000 0.00000 0.00000 - C 2.66624 4.44824 2.65110 -0.02038 0.01987 -0.02897 793.93028 892.49359 30.08222 -0.00005 0.00000 0.00000 0.00000 - C 3.51776 1.82614 1.77172 0.03821 -0.00917 0.03404 870.99574 616.68701 243.21872 0.00818 0.00000 0.00000 0.00000 - C 4.44081 2.71340 2.69439 -0.01539 -0.00737 -0.01596 288.40366 -1158.72232 -65.28754 -0.00248 0.00000 0.00000 0.00000 - C 3.49744 0.03925 -0.01285 0.02750 -0.04151 0.04989 212.55862 -612.12917 254.29772 -0.00090 0.00000 0.00000 0.00000 - C 4.37479 0.88451 0.94109 0.01602 0.04394 -0.08295 1273.04379 472.02282 753.57267 0.00561 0.00000 0.00000 0.00000 -16 -time= 111.000 (fs) Energy= -92.33281 (Hartree) Temperature= 679.898 (Given Temp.= 988.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08003 3.48896 3.60451 -0.00278 0.03357 -0.01800 -41.88636 651.53756 -776.06783 0.00009 0.00000 0.00000 0.00000 - C 0.94921 4.44613 4.47637 -0.01927 -0.00374 -0.01511 -10.13564 -343.47285 314.25896 -0.00740 0.00000 0.00000 0.00000 - C -0.02754 1.79057 1.73079 0.02648 -0.02153 0.03221 -263.11663 544.56400 401.73068 0.00340 0.00000 0.00000 0.00000 - C 0.87638 2.63147 2.63650 0.02432 0.00727 -0.00446 -42.34850 30.61347 318.98963 0.00300 0.00000 0.00000 0.00000 - C 1.78925 0.01003 1.81638 0.04306 -0.00966 0.02163 -361.72282 63.25836 -37.37568 0.00593 0.00000 0.00000 0.00000 - C 2.81996 0.85723 2.71151 -0.08672 0.01799 -0.01323 543.19987 69.72513 821.99415 -0.00985 0.00000 0.00000 0.00000 - C 1.77223 1.74248 3.52817 0.01744 -0.01514 0.03775 -84.61457 -624.10501 586.14403 -0.00321 0.00000 0.00000 0.00000 - C 2.63166 2.64883 4.47712 -0.02630 0.02638 -0.05528 -2008.48491 64.59673 -1233.98097 0.00569 0.00000 0.00000 0.00000 - C 1.79939 1.77218 -0.02267 -0.01610 0.01421 0.00641 255.61030 -409.69962 -1272.32281 -0.00063 0.00000 0.00000 0.00000 - C 2.63344 2.70252 0.85715 0.01487 -0.02041 0.00852 -836.97567 -834.30943 -662.91333 -0.00252 0.00000 0.00000 0.00000 - C 1.74149 3.59567 1.72800 0.00422 -0.02651 0.05081 -895.50912 547.39169 467.17630 -0.00680 0.00000 0.00000 0.00000 - C 2.67359 4.45829 2.65019 -0.02084 0.00682 -0.02816 734.57994 1005.32390 -90.51473 0.00092 0.00000 0.00000 0.00000 - C 3.52836 1.83212 1.77566 0.02949 -0.01565 0.02998 1060.45987 598.28211 394.54446 0.00796 0.00000 0.00000 0.00000 - C 4.44315 2.70111 2.69304 -0.01499 0.00381 -0.01516 233.21844 -1228.51219 -134.36611 -0.00025 0.00000 0.00000 0.00000 - C 3.50079 0.03118 -0.00813 0.02453 -0.03250 0.04379 335.14296 -807.25936 472.61434 -0.00351 0.00000 0.00000 0.00000 - C 4.38862 0.89123 0.94539 0.00262 0.03657 -0.08258 1382.58283 672.06551 430.08892 0.00720 0.00000 0.00000 0.00000 -16 -time= 112.000 (fs) Energy= -92.33664 (Hartree) Temperature= 791.983 (Given Temp.= 987.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07948 3.49711 3.59573 -0.00593 0.02115 -0.00487 -55.03044 814.98441 -878.49936 0.00301 0.00000 0.00000 0.00000 - C 0.94830 4.44242 4.47899 -0.02059 0.00222 -0.01927 -91.55722 -371.53563 261.86526 -0.00779 0.00000 0.00000 0.00000 - C -0.02915 1.79530 1.73630 0.02213 -0.01770 0.01916 -160.88000 472.53708 551.41401 0.00335 0.00000 0.00000 0.00000 - C 0.87696 2.63208 2.63962 0.02052 0.01042 -0.00487 58.47734 61.88256 311.56351 0.00267 0.00000 0.00000 0.00000 - C 1.78732 0.01027 1.81691 0.03879 -0.01151 0.01998 -193.17835 24.44953 52.54071 0.00607 0.00000 0.00000 0.00000 - C 2.82193 0.85870 2.71946 -0.08332 0.01938 -0.02251 197.29859 147.43687 795.12222 -0.01168 0.00000 0.00000 0.00000 - C 1.77209 1.73538 3.53583 0.01513 -0.00894 0.02859 -14.22324 -709.87598 765.54458 -0.00312 0.00000 0.00000 0.00000 - C 2.60977 2.65060 4.46203 -0.00493 0.02290 -0.03542 -2188.90173 177.40659 -1509.14724 0.00430 0.00000 0.00000 0.00000 - C 1.80135 1.76853 -0.03557 -0.01738 0.01060 0.01779 196.77506 -364.56580 -1289.33222 -0.00043 0.00000 0.00000 0.00000 - C 2.62540 2.69303 0.85065 0.02156 -0.00624 0.01232 -803.51217 -949.53813 -649.88644 -0.00454 0.00000 0.00000 0.00000 - C 1.73240 3.60022 1.73498 0.01880 -0.03094 0.04491 -908.89248 454.51873 697.35021 -0.00583 0.00000 0.00000 0.00000 - C 2.68031 4.46898 2.64808 -0.02015 -0.00802 -0.02444 672.42767 1068.53897 -211.88959 0.00225 0.00000 0.00000 0.00000 - C 3.54057 1.83765 1.78101 0.01820 -0.02193 0.02285 1221.32388 552.85528 534.57640 0.00764 0.00000 0.00000 0.00000 - C 4.44493 2.68856 2.69102 -0.01256 0.01498 -0.01227 178.27473 -1255.56059 -202.58630 0.00204 0.00000 0.00000 0.00000 - C 3.50529 0.02146 -0.00139 0.01962 -0.02097 0.03341 449.94305 -972.40351 673.46625 -0.00616 0.00000 0.00000 0.00000 - C 4.40303 0.89972 0.94637 -0.00980 0.02607 -0.07612 1441.65530 848.86962 97.89800 0.00821 0.00000 0.00000 0.00000 -16 -time= 113.000 (fs) Energy= -92.33733 (Hartree) Temperature= 883.590 (Given Temp.= 986.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07866 3.50644 3.58642 -0.00931 0.00804 0.00791 -81.98154 932.74485 -930.21758 0.00597 0.00000 0.00000 0.00000 - C 0.94648 4.43866 4.48089 -0.02092 0.00799 -0.02190 -181.50448 -375.84293 190.31418 -0.00793 0.00000 0.00000 0.00000 - C -0.02988 1.79944 1.74282 0.01719 -0.01337 0.00444 -73.52799 414.55528 651.95711 0.00332 0.00000 0.00000 0.00000 - C 0.87843 2.63316 2.64264 0.01603 0.01269 -0.00404 146.91125 107.55965 302.43169 0.00204 0.00000 0.00000 0.00000 - C 1.78695 0.01004 1.81830 0.03168 -0.01198 0.01623 -36.85409 -23.51324 138.69769 0.00590 0.00000 0.00000 0.00000 - C 2.82047 0.86104 2.72675 -0.07678 0.01966 -0.03051 -146.32764 233.89721 729.00568 -0.01305 0.00000 0.00000 0.00000 - C 1.77258 1.72765 3.54496 0.01139 -0.00114 0.01555 48.92557 -773.26654 913.44914 -0.00236 0.00000 0.00000 0.00000 - C 2.58689 2.65340 4.44491 0.01865 0.01861 -0.01218 -2287.93153 279.73370 -1711.97417 0.00209 0.00000 0.00000 0.00000 - C 1.80266 1.76520 -0.04817 -0.01828 0.00685 0.02831 130.63602 -333.38915 -1260.34877 -0.00008 0.00000 0.00000 0.00000 - C 2.61799 2.68293 0.84444 0.02783 0.00759 0.01690 -741.55211 -1010.15507 -621.08916 -0.00661 0.00000 0.00000 0.00000 - C 1.72378 3.60362 1.74409 0.03229 -0.03297 0.03525 -862.30538 340.16153 911.48078 -0.00484 0.00000 0.00000 0.00000 - C 2.68643 4.47970 2.64485 -0.01884 -0.02356 -0.01828 611.64841 1072.60144 -322.10418 0.00405 0.00000 0.00000 0.00000 - C 3.55399 1.84245 1.78751 0.00480 -0.02775 0.01279 1341.57253 479.95307 650.07518 0.00724 0.00000 0.00000 0.00000 - C 4.44625 2.67618 2.68840 -0.00816 0.02566 -0.00727 131.76945 -1237.79951 -261.25793 0.00436 0.00000 0.00000 0.00000 - C 3.51078 0.01050 0.00699 0.01374 -0.00775 0.01984 548.59619 -1095.80159 838.34537 -0.00894 0.00000 0.00000 0.00000 - C 4.41755 0.90961 0.94418 -0.02099 0.01243 -0.06359 1451.92534 988.56131 -218.76503 0.00885 0.00000 0.00000 0.00000 -16 -time= 114.000 (fs) Energy= -92.33345 (Hartree) Temperature= 929.200 (Given Temp.= 985.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07742 3.51644 3.57712 -0.01273 -0.00483 0.01976 -124.22090 1000.21305 -930.58377 0.00885 0.00000 0.00000 0.00000 - C 0.94372 4.43510 4.48194 -0.02033 0.01332 -0.02284 -276.24583 -356.13469 105.19585 -0.00784 0.00000 0.00000 0.00000 - C -0.02992 1.80317 1.74976 0.01247 -0.00899 -0.01070 -3.91032 373.08811 694.48127 0.00309 0.00000 0.00000 0.00000 - C 0.88063 2.63481 2.64561 0.01082 0.01382 -0.00225 219.62832 164.62834 296.56356 0.00119 0.00000 0.00000 0.00000 - C 1.78790 0.00929 1.82042 0.02230 -0.01098 0.01077 95.08564 -75.06471 212.22498 0.00514 0.00000 0.00000 0.00000 - C 2.81572 0.86429 2.73302 -0.06728 0.01843 -0.03683 -474.93871 324.88370 627.19608 -0.01401 0.00000 0.00000 0.00000 - C 1.77356 1.71958 3.55509 0.00668 0.00792 -0.00094 98.57383 -806.44024 1012.25528 -0.00096 0.00000 0.00000 0.00000 - C 2.56397 2.65708 4.42666 0.04246 0.01432 0.01249 -2292.67118 367.95613 -1825.33239 -0.00045 0.00000 0.00000 0.00000 - C 1.80324 1.76203 -0.06004 -0.01861 0.00321 0.03751 58.33241 -316.92894 -1186.84477 0.00047 0.00000 0.00000 0.00000 - C 2.61147 2.67277 0.83872 0.03326 0.02025 0.02196 -651.44011 -1015.16989 -572.39366 -0.00876 0.00000 0.00000 0.00000 - C 1.71620 3.60575 1.75502 0.04409 -0.03238 0.02238 -757.77914 213.47609 1093.14842 -0.00399 0.00000 0.00000 0.00000 - C 2.69197 4.48982 2.64075 -0.01737 -0.03868 -0.01038 554.49777 1012.14239 -410.62971 0.00628 0.00000 0.00000 0.00000 - C 3.56809 1.84625 1.79479 -0.01016 -0.03283 0.00032 1410.45104 380.31186 727.68166 0.00674 0.00000 0.00000 0.00000 - C 4.44727 2.66443 2.68539 -0.00217 0.03554 -0.00054 102.11378 -1175.01996 -301.20576 0.00683 0.00000 0.00000 0.00000 - C 3.51704 -0.00119 0.01652 0.00775 0.00616 0.00433 626.28600 -1168.51101 952.48974 -0.01195 0.00000 0.00000 0.00000 - C 4.43172 0.92037 0.93924 -0.03077 -0.00399 -0.04543 1416.23741 1076.56978 -494.24677 0.00938 0.00000 0.00000 0.00000 -16 -time= 115.000 (fs) Energy= -92.32455 (Hartree) Temperature= 911.575 (Given Temp.= 984.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07559 3.52660 3.56830 -0.01612 -0.01659 0.03007 -182.50559 1016.50869 -881.46847 0.01136 0.00000 0.00000 0.00000 - C 0.94000 4.43196 4.48207 -0.01886 0.01803 -0.02214 -372.09251 -313.18727 13.00930 -0.00754 0.00000 0.00000 0.00000 - C -0.02944 1.80666 1.75651 0.00847 -0.00513 -0.02504 48.34452 348.86832 675.01298 0.00266 0.00000 0.00000 0.00000 - C 0.88336 2.63709 2.64859 0.00508 0.01366 0.00014 273.14732 228.80744 298.09348 0.00021 0.00000 0.00000 0.00000 - C 1.78982 0.00805 1.82307 0.01143 -0.00863 0.00409 192.37910 -124.13829 265.45150 0.00375 0.00000 0.00000 0.00000 - C 2.80796 0.86843 2.73798 -0.05523 0.01558 -0.04129 -775.76838 414.32809 495.26988 -0.01450 0.00000 0.00000 0.00000 - C 1.77487 1.71155 3.56554 0.00160 0.01796 -0.01985 130.23243 -802.76972 1045.55422 0.00095 0.00000 0.00000 0.00000 - C 2.54198 2.66149 4.40826 0.06456 0.01080 0.03673 -2198.18021 441.69969 -1839.66318 -0.00291 0.00000 0.00000 0.00000 - C 1.80306 1.75888 -0.07076 -0.01811 -0.00011 0.04515 -17.98291 -315.13333 -1072.37168 0.00118 0.00000 0.00000 0.00000 - C 2.60612 2.66310 0.83371 0.03753 0.03103 0.02700 -535.42556 -967.26990 -500.86416 -0.01098 0.00000 0.00000 0.00000 - C 1.71020 3.60660 1.76730 0.05396 -0.02929 0.00716 -600.08341 84.89193 1227.61928 -0.00328 0.00000 0.00000 0.00000 - C 2.69699 4.49869 2.63606 -0.01608 -0.05227 -0.00155 501.60309 886.36428 -469.30913 0.00879 0.00000 0.00000 0.00000 - C 3.58229 1.84881 1.80235 -0.02582 -0.03685 -0.01371 1419.33558 255.96177 755.85756 0.00616 0.00000 0.00000 0.00000 - C 4.44823 2.65374 2.68225 0.00477 0.04412 0.00740 96.60608 -1068.60190 -314.43545 0.00947 0.00000 0.00000 0.00000 - C 3.52386 -0.01304 0.02658 0.00242 0.01980 -0.01167 681.81940 -1185.55867 1005.80871 -0.01538 0.00000 0.00000 0.00000 - C 4.44510 0.93136 0.93220 -0.03940 -0.02233 -0.02293 1338.57105 1099.22887 -703.56483 0.01005 0.00000 0.00000 0.00000 -16 -time= 116.000 (fs) Energy= -92.31142 (Hartree) Temperature= 828.089 (Given Temp.= 983.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07302 3.53645 3.56043 -0.01950 -0.02649 0.03836 -257.24091 984.47557 -787.49887 0.01327 0.00000 0.00000 0.00000 - C 0.93535 4.42948 4.48128 -0.01664 0.02188 -0.02002 -465.38906 -248.85183 -79.63574 -0.00707 0.00000 0.00000 0.00000 - C -0.02858 1.81007 1.76246 0.00531 -0.00192 -0.03753 85.74731 340.29993 594.77207 0.00211 0.00000 0.00000 0.00000 - C 0.88641 2.64004 2.65169 -0.00101 0.01211 0.00262 304.62284 294.87778 309.86221 -0.00077 0.00000 0.00000 0.00000 - C 1.79230 0.00640 1.82600 -0.00008 -0.00512 -0.00323 247.62602 -165.03300 292.66662 0.00182 0.00000 0.00000 0.00000 - C 2.79759 0.87339 2.74138 -0.04115 0.01109 -0.04383 -1037.24305 495.39641 339.90682 -0.01453 0.00000 0.00000 0.00000 - C 1.77628 1.70398 3.57555 -0.00326 0.02859 -0.03974 141.76931 -756.92202 1000.91676 0.00301 0.00000 0.00000 0.00000 - C 2.52190 2.66653 4.39073 0.08395 0.00802 0.05910 -2008.03834 503.67220 -1753.23569 -0.00488 0.00000 0.00000 0.00000 - C 1.80212 1.75561 -0.07998 -0.01671 -0.00284 0.05118 -94.96154 -327.24041 -921.98955 0.00206 0.00000 0.00000 0.00000 - C 2.60214 2.65438 0.82965 0.04051 0.03945 0.03156 -397.32028 -872.50742 -405.65453 -0.01327 0.00000 0.00000 0.00000 - C 1.70625 3.60625 1.78033 0.06189 -0.02441 -0.00911 -395.19772 -35.25705 1303.51192 -0.00264 0.00000 0.00000 0.00000 - C 2.70151 4.50568 2.63112 -0.01505 -0.06325 0.00748 452.48629 699.23619 -493.14515 0.01144 0.00000 0.00000 0.00000 - C 3.59592 1.84991 1.80961 -0.04119 -0.03941 -0.02815 1363.31855 110.35644 726.33765 0.00562 0.00000 0.00000 0.00000 - C 4.44944 2.64452 2.67930 0.01187 0.05093 0.01562 120.21367 -922.44579 -294.83506 0.01212 0.00000 0.00000 0.00000 - C 3.53103 -0.02450 0.03652 -0.00194 0.03236 -0.02703 717.28226 -1146.17747 994.16850 -0.01932 0.00000 0.00000 0.00000 - C 4.45732 0.94183 0.92394 -0.04700 -0.04136 0.00209 1222.32465 1046.12047 -826.14797 0.01102 0.00000 0.00000 0.00000 -16 -time= 117.000 (fs) Energy= -92.29603 (Hartree) Temperature= 693.203 (Given Temp.= 982.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06953 3.54555 3.55387 -0.02270 -0.03400 0.04436 -349.17927 910.39892 -655.66601 0.01459 0.00000 0.00000 0.00000 - C 0.92981 4.42781 4.47961 -0.01389 0.02470 -0.01691 -553.19888 -166.04344 -166.84791 -0.00646 0.00000 0.00000 0.00000 - C -0.02747 1.81352 1.76706 0.00283 0.00040 -0.04739 111.38499 345.23727 459.43709 0.00141 0.00000 0.00000 0.00000 - C 0.88953 2.64362 2.65501 -0.00719 0.00941 0.00484 311.93152 357.19238 332.84737 -0.00155 0.00000 0.00000 0.00000 - C 1.79487 0.00447 1.82890 -0.01146 -0.00071 -0.01051 256.70956 -192.78910 290.34333 -0.00022 0.00000 0.00000 0.00000 - C 2.78509 0.87900 2.74306 -0.02576 0.00506 -0.04457 -1250.06757 561.06125 168.34543 -0.01427 0.00000 0.00000 0.00000 - C 1.77762 1.69733 3.58427 -0.00752 0.03938 -0.05858 133.44643 -665.15879 871.71340 0.00505 0.00000 0.00000 0.00000 - C 2.50460 2.67210 4.37502 0.10004 0.00552 0.07832 -1730.69837 556.71424 -1570.73804 -0.00660 0.00000 0.00000 0.00000 - C 1.80043 1.75209 -0.08740 -0.01418 -0.00478 0.05564 -168.97213 -351.54361 -741.26171 0.00308 0.00000 0.00000 0.00000 - C 2.59973 2.64698 0.82677 0.04205 0.04525 0.03525 -241.76224 -739.36116 -287.92658 -0.01561 0.00000 0.00000 0.00000 - C 1.70475 3.60485 1.79348 0.06775 -0.01871 -0.02499 -149.45177 -139.34491 1314.86222 -0.00186 0.00000 0.00000 0.00000 - C 2.70558 4.51027 2.62632 -0.01420 -0.07090 0.01594 406.29054 459.43754 -480.20430 0.01388 0.00000 0.00000 0.00000 - C 3.60834 1.84940 1.81596 -0.05510 -0.04020 -0.04158 1241.63413 -51.37469 635.50573 0.00523 0.00000 0.00000 0.00000 - C 4.45118 2.63709 2.67690 0.01803 0.05541 0.02312 174.78088 -742.84933 -240.05700 0.01446 0.00000 0.00000 0.00000 - C 3.53840 -0.03504 0.04570 -0.00531 0.04325 -0.04070 736.38788 -1053.32967 918.24800 -0.02312 0.00000 0.00000 0.00000 - C 4.46803 0.95094 0.91546 -0.05356 -0.05965 0.02728 1070.76429 911.75310 -848.60100 0.01199 0.00000 0.00000 0.00000 -16 -time= 118.000 (fs) Energy= -92.28126 (Hartree) Temperature= 537.184 (Given Temp.= 981.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06494 3.55358 3.54893 -0.02556 -0.03889 0.04797 -458.65524 803.14636 -494.42918 0.01529 0.00000 0.00000 0.00000 - C 0.92348 4.42713 4.47716 -0.01085 0.02641 -0.01317 -633.57055 -68.30727 -244.61491 -0.00566 0.00000 0.00000 0.00000 - C -0.02619 1.81713 1.76984 0.00069 0.00182 -0.05396 127.77521 360.72149 277.91700 0.00050 0.00000 0.00000 0.00000 - C 0.89247 2.64773 2.65868 -0.01309 0.00588 0.00627 293.96719 411.10718 366.51659 -0.00202 0.00000 0.00000 0.00000 - C 1.79705 0.00244 1.83148 -0.02180 0.00430 -0.01704 218.59539 -203.26967 257.64240 -0.00187 0.00000 0.00000 0.00000 - C 2.77101 0.88505 2.74293 -0.00990 -0.00193 -0.04388 -1408.01349 604.72005 -12.80384 -0.01378 0.00000 0.00000 0.00000 - C 1.77869 1.69208 3.59086 -0.01123 0.04975 -0.07415 107.05595 -525.23794 659.28412 0.00695 0.00000 0.00000 0.00000 - C 2.49083 2.67812 4.36200 0.11238 0.00278 0.09308 -1377.22193 602.11396 -1302.45462 -0.00833 0.00000 0.00000 0.00000 - C 1.79807 1.74824 -0.09275 -0.01053 -0.00581 0.05872 -235.38953 -385.42978 -535.81196 0.00413 0.00000 0.00000 0.00000 - C 2.59899 2.64121 0.82527 0.04225 0.04828 0.03773 -73.95717 -577.63630 -150.55101 -0.01780 0.00000 0.00000 0.00000 - C 1.70606 3.60262 1.80610 0.07134 -0.01318 -0.03926 130.32879 -223.57933 1261.57767 -0.00085 0.00000 0.00000 0.00000 - C 2.70920 4.51206 2.62200 -0.01322 -0.07467 0.02322 362.49750 178.82525 -431.84260 0.01596 0.00000 0.00000 0.00000 - C 3.61892 1.84717 1.82082 -0.06648 -0.03871 -0.05260 1058.42216 -222.73176 485.42764 0.00492 0.00000 0.00000 0.00000 - C 4.45376 2.63171 2.67538 0.02215 0.05689 0.02872 257.74870 -538.41645 -151.92291 0.01628 0.00000 0.00000 0.00000 - C 3.54583 -0.04416 0.05353 -0.00780 0.05211 -0.05174 743.13003 -912.44292 783.05039 -0.02628 0.00000 0.00000 0.00000 - C 4.47690 0.95791 0.90779 -0.05867 -0.07561 0.04992 887.28700 696.41712 -766.98477 0.01257 0.00000 0.00000 0.00000 -16 -time= 119.000 (fs) Energy= -92.27029 (Hartree) Temperature= 400.851 (Given Temp.= 980.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05909 3.56031 3.54580 -0.02786 -0.04111 0.04916 -585.59513 672.66816 -312.53753 0.01535 0.00000 0.00000 0.00000 - C 0.91642 4.42754 4.47406 -0.00764 0.02697 -0.00926 -705.71230 40.48600 -310.37593 -0.00469 0.00000 0.00000 0.00000 - C -0.02483 1.82096 1.77045 -0.00146 0.00225 -0.05684 136.10870 383.59420 61.82347 -0.00049 0.00000 0.00000 0.00000 - C 0.89498 2.65226 2.66276 -0.01819 0.00196 0.00671 251.04623 453.23139 408.33627 -0.00224 0.00000 0.00000 0.00000 - C 1.79841 0.00050 1.83344 -0.03050 0.00967 -0.02241 135.77308 -193.44717 196.51301 -0.00290 0.00000 0.00000 0.00000 - C 2.75592 0.89127 2.74095 0.00538 -0.00938 -0.04215 -1508.46264 621.96163 -198.50033 -0.01305 0.00000 0.00000 0.00000 - C 1.77933 1.68871 3.59460 -0.01497 0.05895 -0.08426 64.22366 -337.00176 373.86353 0.00847 0.00000 0.00000 0.00000 - C 2.48122 2.68451 4.35236 0.12086 -0.00087 0.10262 -960.26462 639.11828 -963.86497 -0.00995 0.00000 0.00000 0.00000 - C 1.79518 1.74398 -0.09586 -0.00581 -0.00584 0.06040 -289.58852 -425.89788 -310.28563 0.00500 0.00000 0.00000 0.00000 - C 2.60000 2.63723 0.82529 0.04126 0.04853 0.03884 101.35666 -397.80949 2.44936 -0.01944 0.00000 0.00000 0.00000 - C 1.71043 3.59973 1.81758 0.07241 -0.00874 -0.05100 436.97898 -288.40498 1148.55147 0.00036 0.00000 0.00000 0.00000 - C 2.71242 4.51078 2.61849 -0.01179 -0.07434 0.02886 321.92319 -128.73291 -351.82190 0.01754 0.00000 0.00000 0.00000 - C 3.62714 1.84322 1.82366 -0.07444 -0.03475 -0.05991 822.07337 -395.25768 283.71454 0.00449 0.00000 0.00000 0.00000 - C 4.45738 2.62850 2.67501 0.02335 0.05507 0.03151 362.07580 -320.61212 -37.00578 0.01734 0.00000 0.00000 0.00000 - C 3.55324 -0.05146 0.05950 -0.00965 0.05870 -0.05962 741.29579 -730.40440 597.38512 -0.02836 0.00000 0.00000 0.00000 - C 4.48367 0.96197 0.90190 -0.06135 -0.08771 0.06739 676.76776 406.50875 -588.24470 0.01258 0.00000 0.00000 0.00000 -16 -time= 120.000 (fs) Energy= -92.26576 (Hartree) Temperature= 326.605 (Given Temp.= 979.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05179 3.56560 3.54462 -0.02922 -0.04085 0.04805 -729.36426 529.05745 -118.67857 0.01478 0.00000 0.00000 0.00000 - C 0.90873 4.42910 4.47043 -0.00452 0.02621 -0.00550 -769.35215 156.45276 -363.35996 -0.00359 0.00000 0.00000 0.00000 - C -0.02347 1.82507 1.76870 -0.00396 0.00179 -0.05590 136.13121 410.38182 -175.68833 -0.00139 0.00000 0.00000 0.00000 - C 0.89683 2.65708 2.66731 -0.02197 -0.00175 0.00587 185.47130 481.89918 454.86935 -0.00239 0.00000 0.00000 0.00000 - C 1.79854 -0.00111 1.83455 -0.03702 0.01511 -0.02628 13.00473 -161.03687 110.55096 -0.00315 0.00000 0.00000 0.00000 - C 2.74039 0.89737 2.73709 0.01910 -0.01672 -0.03981 -1552.87942 610.19595 -385.53394 -0.01193 0.00000 0.00000 0.00000 - C 1.77937 1.68768 3.59494 -0.01918 0.06609 -0.08720 3.92961 -102.70831 34.39023 0.00957 0.00000 0.00000 0.00000 - C 2.47630 2.69115 4.34663 0.12553 -0.00576 0.10649 -492.11167 664.09536 -573.10793 -0.01147 0.00000 0.00000 0.00000 - C 1.79191 1.73928 -0.09654 -0.00020 -0.00477 0.06083 -326.95148 -469.40573 -68.81986 0.00545 0.00000 0.00000 0.00000 - C 2.60280 2.63513 0.82696 0.03930 0.04616 0.03869 280.36005 -210.22971 166.69303 -0.02011 0.00000 0.00000 0.00000 - C 1.71805 3.59635 1.82742 0.07036 -0.00608 -0.05959 762.61345 -338.03415 984.20103 0.00168 0.00000 0.00000 0.00000 - C 2.71529 4.50629 2.61603 -0.00965 -0.06987 0.03260 286.53305 -448.49787 -245.53895 0.01840 0.00000 0.00000 0.00000 - C 3.63258 1.83762 1.82409 -0.07833 -0.02830 -0.06252 544.19106 -559.59541 43.12734 0.00374 0.00000 0.00000 0.00000 - C 4.46215 2.62748 2.67595 0.02125 0.04973 0.03103 477.02307 -101.98297 94.50726 0.01744 0.00000 0.00000 0.00000 - C 3.56058 -0.05661 0.06322 -0.01136 0.06308 -0.06404 733.64985 -514.66686 372.02838 -0.02891 0.00000 0.00000 0.00000 - C 4.48815 0.96251 0.89861 -0.06059 -0.09476 0.07760 447.75162 54.07538 -329.64004 0.01187 0.00000 0.00000 0.00000 -16 -time= 121.000 (fs) Energy= -92.26911 (Hartree) Temperature= 348.707 (Given Temp.= 978.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04292 3.56942 3.54541 -0.02931 -0.03831 0.04476 -887.79616 381.60256 78.98509 0.01359 0.00000 0.00000 0.00000 - C 0.90048 4.43185 4.46638 -0.00163 0.02419 -0.00223 -825.11241 275.07262 -404.08814 -0.00238 0.00000 0.00000 0.00000 - C -0.02221 1.82944 1.76449 -0.00679 0.00054 -0.05111 126.00803 437.74867 -420.80430 -0.00214 0.00000 0.00000 0.00000 - C 0.89785 2.66205 2.67232 -0.02414 -0.00479 0.00352 101.46146 497.67952 501.35303 -0.00253 0.00000 0.00000 0.00000 - C 1.79711 -0.00215 1.83459 -0.04090 0.02028 -0.02858 -142.96150 -104.59678 4.51427 -0.00266 0.00000 0.00000 0.00000 - C 2.72493 0.90305 2.73137 0.03025 -0.02321 -0.03716 -1546.08748 568.75640 -572.57880 -0.01022 0.00000 0.00000 0.00000 - C 1.77860 1.68941 3.59161 -0.02403 0.07036 -0.08212 -76.94791 172.34221 -333.17516 0.01017 0.00000 0.00000 0.00000 - C 2.47646 2.69787 4.34513 0.12656 -0.01189 0.10474 15.89540 671.62699 -149.74678 -0.01281 0.00000 0.00000 0.00000 - C 1.78847 1.73417 -0.09469 0.00591 -0.00262 0.05982 -343.29511 -511.84640 185.30033 0.00531 0.00000 0.00000 0.00000 - C 2.60741 2.63488 0.83034 0.03660 0.04130 0.03737 460.25331 -24.69510 338.34999 -0.01952 0.00000 0.00000 0.00000 - C 1.72902 3.59256 1.83521 0.06466 -0.00549 -0.06463 1097.01927 -379.73545 778.85986 0.00298 0.00000 0.00000 0.00000 - C 2.71788 4.49864 2.61484 -0.00671 -0.06158 0.03450 259.47397 -765.50658 -119.33136 0.01838 0.00000 0.00000 0.00000 - C 3.63497 1.83056 1.82189 -0.07813 -0.01975 -0.06020 238.70515 -705.95956 -219.58185 0.00255 0.00000 0.00000 0.00000 - C 4.46805 2.62852 2.67826 0.01593 0.04125 0.02727 589.90303 103.85300 230.29102 0.01649 0.00000 0.00000 0.00000 - C 3.56778 -0.05933 0.06441 -0.01328 0.06501 -0.06490 720.71258 -272.05567 118.59999 -0.02763 0.00000 0.00000 0.00000 - C 4.49028 0.95907 0.89844 -0.05571 -0.09593 0.07930 212.76837 -344.28643 -16.94719 0.01042 0.00000 0.00000 0.00000 -16 -time= 122.000 (fs) Energy= -92.28005 (Hartree) Temperature= 485.298 (Given Temp.= 977.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03235 3.57181 3.54813 -0.02779 -0.03371 0.03930 -1057.02177 238.76301 272.66119 0.01186 0.00000 0.00000 0.00000 - C 0.89174 4.43577 4.46204 0.00085 0.02094 0.00038 -873.78732 391.78571 -434.19943 -0.00113 0.00000 0.00000 0.00000 - C -0.02117 1.83407 1.75790 -0.00973 -0.00144 -0.04262 103.81913 462.45626 -658.99322 -0.00270 0.00000 0.00000 0.00000 - C 0.89789 2.66708 2.67774 -0.02455 -0.00676 -0.00040 4.48329 502.83230 541.67600 -0.00274 0.00000 0.00000 0.00000 - C 1.79388 -0.00239 1.83343 -0.04186 0.02479 -0.02936 -323.45201 -23.77229 -116.49580 -0.00160 0.00000 0.00000 0.00000 - C 2.70997 0.90805 2.72377 0.03808 -0.02826 -0.03420 -1496.28129 499.45979 -759.34120 -0.00803 0.00000 0.00000 0.00000 - C 1.77678 1.69420 3.58463 -0.02897 0.07116 -0.06919 -182.53870 479.57354 -698.37398 0.01020 0.00000 0.00000 0.00000 - C 2.48200 2.70442 4.34799 0.12386 -0.01895 0.09755 553.46805 655.54003 286.60795 -0.01364 0.00000 0.00000 0.00000 - C 1.78512 1.72868 -0.09021 0.01215 0.00051 0.05731 -335.51016 -548.83165 448.25429 0.00453 0.00000 0.00000 0.00000 - C 2.61380 2.63637 0.83548 0.03319 0.03420 0.03488 639.03680 149.33247 513.90286 -0.01758 0.00000 0.00000 0.00000 - C 1.74329 3.58834 1.84066 0.05499 -0.00704 -0.06596 1427.12776 -422.15212 544.36782 0.00396 0.00000 0.00000 0.00000 - C 2.72032 4.48798 2.61504 -0.00298 -0.04966 0.03458 244.39685 -1065.32050 20.76667 0.01756 0.00000 0.00000 0.00000 - C 3.63417 1.82231 1.81703 -0.07386 -0.01008 -0.05307 -80.19329 -825.42060 -486.06629 0.00102 0.00000 0.00000 0.00000 - C 4.47493 2.63136 2.68183 0.00795 0.03035 0.02071 687.61864 284.17622 357.51876 0.01457 0.00000 0.00000 0.00000 - C 3.57480 -0.05943 0.06290 -0.01553 0.06435 -0.06209 701.26022 -10.10499 -150.60619 -0.02462 0.00000 0.00000 0.00000 - C 4.49015 0.95139 0.90162 -0.04676 -0.09094 0.07231 -12.42623 -768.31718 318.32058 0.00834 0.00000 0.00000 0.00000 -16 -time= 123.000 (fs) Energy= -92.29658 (Hartree) Temperature= 733.252 (Given Temp.= 976.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02003 3.57289 3.55267 -0.02428 -0.02747 0.03185 -1231.02494 108.52936 453.95136 0.00976 0.00000 0.00000 0.00000 - C 0.88257 4.44079 4.45749 0.00286 0.01644 0.00218 -916.44580 501.66578 -455.76421 0.00001 0.00000 0.00000 0.00000 - C -0.02049 1.83888 1.74915 -0.01228 -0.00398 -0.03077 68.30809 481.11829 -875.05116 -0.00307 0.00000 0.00000 0.00000 - C 0.89690 2.67209 2.68343 -0.02334 -0.00745 -0.00585 -99.23408 501.04697 568.79647 -0.00295 0.00000 0.00000 0.00000 - C 1.78870 -0.00159 1.83096 -0.03961 0.02809 -0.02873 -518.11335 80.31462 -247.34144 -0.00025 0.00000 0.00000 0.00000 - C 2.69583 0.91211 2.71432 0.04200 -0.03131 -0.03078 -1414.06405 406.24872 -944.97508 -0.00576 0.00000 0.00000 0.00000 - C 1.77363 1.70228 3.57433 -0.03252 0.06792 -0.04954 -314.96101 807.29401 -1029.27015 0.00955 0.00000 0.00000 0.00000 - C 2.49308 2.71052 4.35515 0.11683 -0.02595 0.08517 1108.92186 610.16882 715.87852 -0.01360 0.00000 0.00000 0.00000 - C 1.78210 1.72292 -0.08306 0.01800 0.00454 0.05312 -301.56069 -575.74364 715.34339 0.00324 0.00000 0.00000 0.00000 - C 2.62194 2.63940 0.84238 0.02886 0.02509 0.03130 814.21316 302.59489 689.30295 -0.01444 0.00000 0.00000 0.00000 - C 1.76066 3.58359 1.84359 0.04133 -0.01031 -0.06349 1736.81304 -474.37188 293.34066 0.00441 0.00000 0.00000 0.00000 - C 2.72277 4.47466 2.61673 0.00107 -0.03460 0.03310 244.99701 -1332.67848 168.62921 0.01602 0.00000 0.00000 0.00000 - C 3.63019 1.81319 1.80966 -0.06596 -0.00040 -0.04164 -397.72382 -912.03743 -737.25121 -0.00037 0.00000 0.00000 0.00000 - C 4.48251 2.63564 2.68648 -0.00173 0.01815 0.01213 758.23802 428.29735 464.42409 0.01184 0.00000 0.00000 0.00000 - C 3.58153 -0.05681 0.05868 -0.01788 0.06072 -0.05556 672.94751 262.65097 -422.19649 -0.02021 0.00000 0.00000 0.00000 - C 4.48804 0.93944 0.90804 -0.03466 -0.07988 0.05754 -211.31095 -1195.09835 642.18310 0.00583 0.00000 0.00000 0.00000 -16 -time= 124.000 (fs) Energy= -92.31524 (Hartree) Temperature= 1066.207 (Given Temp.= 975.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00603 3.57287 3.55881 -0.01870 -0.01988 0.02251 -1400.80188 -2.11798 613.91389 0.00752 0.00000 0.00000 0.00000 - C 0.87304 4.44678 4.45277 0.00436 0.01090 0.00331 -953.82519 598.91648 -471.32373 0.00085 0.00000 0.00000 0.00000 - C -0.02029 1.84378 1.73861 -0.01367 -0.00703 -0.01587 20.23011 490.51629 -1053.37568 -0.00330 0.00000 0.00000 0.00000 - C 0.89486 2.67706 2.68918 -0.02088 -0.00688 -0.01266 -203.43565 496.79734 574.89747 -0.00316 0.00000 0.00000 0.00000 - C 1.78155 0.00045 1.82713 -0.03400 0.02961 -0.02690 -714.19216 204.09036 -382.83815 0.00089 0.00000 0.00000 0.00000 - C 2.68271 0.91507 2.70305 0.04145 -0.03179 -0.02660 -1312.33479 295.48388 -1127.15744 -0.00375 0.00000 0.00000 0.00000 - C 1.76893 1.71367 3.56138 -0.03291 0.06037 -0.02526 -469.88678 1139.80277 -1295.71203 0.00817 0.00000 0.00000 0.00000 - C 2.50974 2.71586 4.36632 0.10477 -0.03147 0.06784 1665.82192 533.26930 1116.55481 -0.01234 0.00000 0.00000 0.00000 - C 1.77969 1.71704 -0.07326 0.02317 0.00931 0.04722 -241.17877 -587.69874 979.87725 0.00178 0.00000 0.00000 0.00000 - C 2.63175 2.64366 0.85097 0.02348 0.01434 0.02650 981.45670 425.75244 859.77203 -0.01055 0.00000 0.00000 0.00000 - C 1.78073 3.57815 1.84399 0.02420 -0.01464 -0.05740 2007.25447 -543.88406 39.68246 0.00446 0.00000 0.00000 0.00000 - C 2.72541 4.45914 2.61991 0.00494 -0.01688 0.03008 263.22775 -1552.08328 318.38253 0.01380 0.00000 0.00000 0.00000 - C 3.62320 1.80356 1.80012 -0.05482 0.00799 -0.02674 -699.16265 -963.28774 -954.24459 -0.00121 0.00000 0.00000 0.00000 - C 4.49043 2.64093 2.69189 -0.01206 0.00589 0.00241 792.51837 528.82118 541.23703 0.00869 0.00000 0.00000 0.00000 - C 3.58786 -0.05146 0.05187 -0.01972 0.05356 -0.04523 633.97714 534.92893 -681.16571 -0.01496 0.00000 0.00000 0.00000 - C 4.48434 0.92344 0.91726 -0.02095 -0.06348 0.03680 -369.66860 -1599.30718 921.49987 0.00311 0.00000 0.00000 0.00000 -16 -time= 125.000 (fs) Energy= -92.33174 (Hartree) Temperature= 1436.366 (Given Temp.= 974.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00953 3.57200 3.56624 -0.01094 -0.01140 0.01147 -1555.48876 -86.63970 742.64108 0.00537 0.00000 0.00000 0.00000 - C 0.86317 4.45355 4.44794 0.00539 0.00457 0.00392 -986.47434 677.58019 -482.70821 0.00123 0.00000 0.00000 0.00000 - C -0.02065 1.84866 1.72684 -0.01291 -0.01062 0.00155 -36.36331 487.18505 -1177.64592 -0.00352 0.00000 0.00000 0.00000 - C 0.89184 2.68201 2.69470 -0.01769 -0.00516 -0.02033 -302.73361 494.42386 552.17003 -0.00312 0.00000 0.00000 0.00000 - C 1.77259 0.00386 1.82195 -0.02518 0.02880 -0.02400 -896.76484 340.87147 -517.72470 0.00138 0.00000 0.00000 0.00000 - C 2.67064 0.91683 2.69004 0.03636 -0.02936 -0.02134 -1206.83202 176.46803 -1301.00302 -0.00218 0.00000 0.00000 0.00000 - C 1.76258 1.72825 3.54665 -0.02884 0.04837 0.00113 -634.65611 1457.73155 -1472.95797 0.00661 0.00000 0.00000 0.00000 - C 2.53175 2.72014 4.38097 0.08682 -0.03398 0.04598 2201.02401 428.46617 1464.91625 -0.00970 0.00000 0.00000 0.00000 - C 1.77814 1.71124 -0.06092 0.02718 0.01456 0.03944 -155.46294 -579.89362 1233.28620 0.00046 0.00000 0.00000 0.00000 - C 2.64310 2.64875 0.86116 0.01656 0.00216 0.02018 1134.51715 509.64581 1018.70844 -0.00653 0.00000 0.00000 0.00000 - C 1.80292 3.57180 1.84197 0.00444 -0.01908 -0.04776 2218.74670 -635.40110 -201.89342 0.00412 0.00000 0.00000 0.00000 - C 2.72839 4.44206 2.62455 0.00781 0.00276 0.02563 298.78332 -1707.56861 463.31003 0.01085 0.00000 0.00000 0.00000 - C 3.61351 1.79374 1.78892 -0.04079 0.01410 -0.00943 -969.34895 -981.36005 -1119.31723 -0.00124 0.00000 0.00000 0.00000 - C 4.49828 2.64676 2.69770 -0.02207 -0.00533 -0.00751 784.44941 582.41729 580.70843 0.00553 0.00000 0.00000 0.00000 - C 3.59371 -0.04354 0.04277 -0.02023 0.04239 -0.03128 584.84978 791.27697 -910.00981 -0.00969 0.00000 0.00000 0.00000 - C 4.47956 0.90389 0.92853 -0.00728 -0.04266 0.01239 -478.24548 -1955.20331 1127.51983 0.00042 0.00000 0.00000 0.00000 -16 -time= 126.000 (fs) Energy= -92.34172 (Hartree) Temperature= 1779.841 (Given Temp.= 973.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02635 3.57061 3.57453 -0.00116 -0.00237 -0.00106 -1682.05588 -139.50482 829.70962 0.00309 0.00000 0.00000 0.00000 - C 0.85303 4.46087 4.44303 0.00599 -0.00216 0.00422 -1014.32299 732.02839 -491.08602 0.00134 0.00000 0.00000 0.00000 - C -0.02158 1.85333 1.71452 -0.00927 -0.01495 0.02103 -92.62740 467.32196 -1232.04417 -0.00373 0.00000 0.00000 0.00000 - C 0.88791 2.68699 2.69965 -0.01437 -0.00251 -0.02818 -393.06501 498.10822 494.52622 -0.00234 0.00000 0.00000 0.00000 - C 1.76209 0.00867 1.81549 -0.01368 0.02535 -0.02038 -1049.64167 480.65117 -646.34397 0.00070 0.00000 0.00000 0.00000 - C 2.65949 0.91744 2.67545 0.02718 -0.02406 -0.01474 -1114.72225 61.04771 -1458.87646 -0.00100 0.00000 0.00000 0.00000 - C 1.75469 1.74563 3.53120 -0.01978 0.03223 0.02711 -789.46180 1738.35566 -1544.44920 0.00529 0.00000 0.00000 0.00000 - C 2.55859 2.72321 4.39833 0.06256 -0.03232 0.02037 2683.58193 306.47167 1735.79225 -0.00582 0.00000 0.00000 0.00000 - C 1.77766 1.70576 -0.04628 0.02992 0.02007 0.02993 -47.88141 -548.18982 1464.42555 -0.00077 0.00000 0.00000 0.00000 - C 2.65574 2.65420 0.87273 0.00808 -0.01092 0.01234 1263.85048 545.16298 1157.02711 -0.00262 0.00000 0.00000 0.00000 - C 1.82645 3.56431 1.83782 -0.01647 -0.02282 -0.03505 2352.82592 -749.26442 -414.93771 0.00337 0.00000 0.00000 0.00000 - C 2.73187 4.42422 2.63051 0.00890 0.02331 0.01976 347.74624 -1784.30185 595.99107 0.00722 0.00000 0.00000 0.00000 - C 3.60158 1.78402 1.77675 -0.02433 0.01726 0.00918 -1192.18253 -972.40872 -1217.28023 -0.00056 0.00000 0.00000 0.00000 - C 4.50560 2.65266 2.70349 -0.03086 -0.01453 -0.01683 731.79553 589.92705 578.92687 0.00285 0.00000 0.00000 0.00000 - C 3.59901 -0.03342 0.03187 -0.01859 0.02691 -0.01409 529.67167 1012.00223 -1089.81039 -0.00487 0.00000 0.00000 0.00000 - C 4.47423 0.88152 0.94092 0.00502 -0.01868 -0.01323 -533.51083 -2237.40740 1238.42947 -0.00213 0.00000 0.00000 0.00000 -16 -time= 127.000 (fs) Energy= -92.34171 (Hartree) Temperature= 2028.793 (Given Temp.= 972.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04402 3.56905 3.58318 0.01002 0.00682 -0.01470 -1767.31723 -156.16973 864.87121 0.00012 0.00000 0.00000 0.00000 - C 0.84265 4.46845 4.43807 0.00620 -0.00881 0.00446 -1037.30119 758.00305 -496.82274 0.00139 0.00000 0.00000 0.00000 - C -0.02294 1.85759 1.70250 -0.00217 -0.02037 0.04195 -136.07690 426.46734 -1202.11519 -0.00377 0.00000 0.00000 0.00000 - C 0.88318 2.69210 2.70363 -0.01130 0.00068 -0.03561 -472.51734 511.38820 398.79762 -0.00080 0.00000 0.00000 0.00000 - C 1.75051 0.01478 1.80785 -0.00042 0.01927 -0.01620 -1157.59295 611.02456 -763.69835 -0.00111 0.00000 0.00000 0.00000 - C 2.64896 0.91706 2.65954 0.01493 -0.01617 -0.00670 -1052.83567 -37.83079 -1591.25175 -0.00021 0.00000 0.00000 0.00000 - C 1.74558 1.76522 3.51617 -0.00631 0.01258 0.05063 -910.80308 1958.12600 -1503.74602 0.00406 0.00000 0.00000 0.00000 - C 2.58936 2.72505 4.41738 0.03185 -0.02571 -0.00849 3077.22031 184.35968 1905.05603 -0.00110 0.00000 0.00000 0.00000 - C 1.77842 1.70087 -0.02967 0.03121 0.02553 0.01878 76.71385 -489.44005 1661.17380 -0.00249 0.00000 0.00000 0.00000 - C 2.66932 2.65946 0.88538 -0.00165 -0.02428 0.00321 1358.82443 525.10095 1264.60573 0.00136 0.00000 0.00000 0.00000 - C 1.85041 3.55549 1.83199 -0.03696 -0.02483 -0.01984 2396.02357 -881.69926 -583.30784 0.00248 0.00000 0.00000 0.00000 - C 2.73589 4.40651 2.63759 0.00750 0.04378 0.01243 402.31883 -1771.05205 708.07621 0.00301 0.00000 0.00000 0.00000 - C 3.58806 1.77456 1.76438 -0.00615 0.01727 0.02778 -1352.05245 -945.84762 -1236.83577 0.00063 0.00000 0.00000 0.00000 - C 4.51196 2.65822 2.70884 -0.03777 -0.02127 -0.02504 636.43658 556.72206 535.31626 0.00100 0.00000 0.00000 0.00000 - C 3.60378 -0.02168 0.01985 -0.01430 0.00756 0.00550 476.55637 1174.45323 -1201.77713 -0.00033 0.00000 0.00000 0.00000 - C 4.46885 0.85728 0.95333 0.01515 0.00700 -0.03771 -537.59713 -2423.60556 1241.65794 -0.00426 0.00000 0.00000 0.00000 -16 -time= 128.000 (fs) Energy= -92.33003 (Hartree) Temperature= 2128.024 (Given Temp.= 971.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06203 3.56771 3.59158 0.02149 0.01569 -0.02885 -1800.70136 -133.81479 839.73372 -0.00366 0.00000 0.00000 0.00000 - C 0.83210 4.47599 4.43307 0.00639 -0.01489 0.00479 -1055.51826 753.52207 -499.39960 0.00111 0.00000 0.00000 0.00000 - C -0.02445 1.86118 1.69173 0.00822 -0.02717 0.06349 -151.01784 358.95392 -1076.58755 -0.00334 0.00000 0.00000 0.00000 - C 0.87778 2.69746 2.70629 -0.00869 0.00397 -0.04187 -540.43891 536.40679 265.39779 0.00099 0.00000 0.00000 0.00000 - C 1.73842 0.02197 1.79920 0.01345 0.01081 -0.01158 -1208.94004 718.85406 -864.94568 -0.00270 0.00000 0.00000 0.00000 - C 2.63862 0.91599 2.64266 0.00107 -0.00630 0.00269 -1034.87867 -107.47799 -1687.87133 0.00016 0.00000 0.00000 0.00000 - C 1.73581 1.78617 3.50262 0.01000 -0.00915 0.07028 -976.43648 2095.42765 -1354.48225 0.00319 0.00000 0.00000 0.00000 - C 2.62280 2.72589 4.43688 -0.00399 -0.01395 -0.03942 3343.66181 83.94228 1950.73513 0.00334 0.00000 0.00000 0.00000 - C 1.78054 1.69684 -0.01155 0.03107 0.03065 0.00652 211.85560 -402.32968 1811.54064 -0.00489 0.00000 0.00000 0.00000 - C 2.68343 2.66391 0.89870 -0.01198 -0.03711 -0.00701 1410.14898 445.30430 1332.25538 0.00549 0.00000 0.00000 0.00000 - C 1.87384 3.54525 1.82506 -0.05609 -0.02413 -0.00306 2342.65189 -1024.11230 -692.22737 0.00168 0.00000 0.00000 0.00000 - C 2.74041 4.38989 2.64550 0.00321 0.06309 0.00370 451.28207 -1661.79454 790.77945 -0.00134 0.00000 0.00000 0.00000 - C 3.57371 1.76543 1.75266 0.01282 0.01427 0.04524 -1435.93352 -913.21245 -1172.64883 0.00218 0.00000 0.00000 0.00000 - C 4.51700 2.66313 2.71336 -0.04238 -0.02547 -0.03180 504.25850 491.00308 452.39848 0.00001 0.00000 0.00000 0.00000 - C 3.60814 -0.00911 0.00755 -0.00730 -0.01457 0.02610 436.62123 1256.96769 -1230.17575 0.00397 0.00000 0.00000 0.00000 - C 4.46388 0.83231 0.96469 0.02288 0.03285 -0.05895 -496.61500 -2497.64010 1135.49777 -0.00619 0.00000 0.00000 0.00000 -16 -time= 129.000 (fs) Energy= -92.30764 (Hartree) Temperature= 2054.300 (Given Temp.= 970.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07980 3.56698 3.59908 0.03208 0.02359 -0.04280 -1777.53085 -72.37606 749.54766 -0.00767 0.00000 0.00000 0.00000 - C 0.82142 4.48318 4.42809 0.00689 -0.01997 0.00536 -1068.10710 719.33394 -497.97845 0.00047 0.00000 0.00000 0.00000 - C -0.02567 1.86377 1.68324 0.02072 -0.03516 0.08431 -122.09993 258.29028 -849.47909 -0.00179 0.00000 0.00000 0.00000 - C 0.87180 2.70320 2.70728 -0.00617 0.00655 -0.04628 -597.28144 573.53846 98.90096 0.00192 0.00000 0.00000 0.00000 - C 1.72645 0.02988 1.78974 0.02633 0.00065 -0.00669 -1197.52760 791.63509 -946.09735 -0.00335 0.00000 0.00000 0.00000 - C 2.62792 0.91461 2.62526 -0.01273 0.00468 0.01321 -1069.10901 -137.65492 -1739.68810 -0.00000 0.00000 0.00000 0.00000 - C 1.72611 1.80753 3.49153 0.02687 -0.03107 0.08513 -970.83257 2135.57455 -1109.15118 0.00342 0.00000 0.00000 0.00000 - C 2.65731 2.72618 4.45546 -0.04213 0.00210 -0.07029 3451.77463 28.68365 1857.53090 0.00621 0.00000 0.00000 0.00000 - C 1.78405 1.69397 0.00751 0.02935 0.03499 -0.00618 350.56710 -287.88722 1906.60722 -0.00802 0.00000 0.00000 0.00000 - C 2.69755 2.66697 0.91222 -0.02210 -0.04855 -0.01805 1412.34019 306.01020 1352.44676 0.00941 0.00000 0.00000 0.00000 - C 1.89577 3.53361 1.81775 -0.07293 -0.02009 0.01430 2193.92236 -1163.65424 -731.05347 0.00145 0.00000 0.00000 0.00000 - C 2.74522 4.37531 2.65385 -0.00370 0.07998 -0.00590 481.63709 -1457.78145 835.83522 -0.00542 0.00000 0.00000 0.00000 - C 3.55935 1.75656 1.74240 0.03162 0.00900 0.06069 -1435.64631 -886.85038 -1026.01006 0.00408 0.00000 0.00000 0.00000 - C 4.52045 2.66716 2.71672 -0.04441 -0.02746 -0.03696 344.57541 402.42744 335.31465 -0.00057 0.00000 0.00000 0.00000 - C 3.61236 0.00332 -0.00411 0.00194 -0.03786 0.04598 422.15999 1242.93581 -1166.28841 0.00842 0.00000 0.00000 0.00000 - C 4.45970 0.80778 0.97398 0.02851 0.05743 -0.07548 -418.84196 -2452.22516 929.56274 -0.00856 0.00000 0.00000 0.00000 -16 -time= 130.000 (fs) Energy= -92.27834 (Hartree) Temperature= 1829.795 (Given Temp.= 969.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09680 3.56723 3.60501 0.04070 0.02991 -0.05567 -1700.13690 24.69949 593.83481 -0.01155 0.00000 0.00000 0.00000 - C 0.81068 4.48977 4.42318 0.00831 -0.02382 0.00630 -1073.66400 658.96019 -491.59527 -0.00010 0.00000 0.00000 0.00000 - C -0.02606 1.86496 1.67801 0.03312 -0.04329 0.10256 -39.02014 119.23755 -522.77866 0.00073 0.00000 0.00000 0.00000 - C 0.86538 2.70940 2.70635 -0.00316 0.00758 -0.04821 -642.51140 619.87722 -92.43604 0.00217 0.00000 0.00000 0.00000 - C 1.71519 0.03808 1.77969 0.03666 -0.01026 -0.00209 -1125.54985 820.21121 -1004.82357 -0.00319 0.00000 0.00000 0.00000 - C 2.61635 0.91339 2.60786 -0.02483 0.01549 0.02441 -1157.11127 -122.10197 -1740.40411 -0.00005 0.00000 0.00000 0.00000 - C 1.71721 1.82827 3.48366 0.04183 -0.05086 0.09470 -889.27409 2074.21865 -787.35584 0.00334 0.00000 0.00000 0.00000 - C 2.69117 2.72656 4.47168 -0.07870 0.01933 -0.09795 3386.07061 38.73375 1622.03032 0.00793 0.00000 0.00000 0.00000 - C 1.78890 1.69247 0.02693 0.02601 0.03833 -0.01874 485.15023 -149.87077 1942.02544 -0.01182 0.00000 0.00000 0.00000 - C 2.71120 2.66809 0.92542 -0.03100 -0.05761 -0.02948 1364.99664 112.21438 1320.15713 0.01289 0.00000 0.00000 0.00000 - C 1.91536 3.52076 1.81081 -0.08729 -0.01270 0.03096 1958.22615 -1285.27586 -694.63536 0.00177 0.00000 0.00000 0.00000 - C 2.75004 4.36363 2.66223 -0.01222 0.09320 -0.01539 481.60702 -1168.46527 837.91796 -0.00890 0.00000 0.00000 0.00000 - C 3.54586 1.74779 1.73435 0.04909 0.00245 0.07328 -1349.14969 -877.33593 -804.23498 0.00599 0.00000 0.00000 0.00000 - C 4.52214 2.67016 2.71862 -0.04371 -0.02794 -0.04041 169.06659 300.33688 190.78023 -0.00127 0.00000 0.00000 0.00000 - C 3.61680 0.01456 -0.01422 0.01217 -0.06001 0.06301 443.88991 1124.28867 -1010.82927 0.01306 0.00000 0.00000 0.00000 - C 4.45657 0.78489 0.98041 0.03288 0.07940 -0.08665 -312.58980 -2289.72821 642.34722 -0.01099 0.00000 0.00000 0.00000 -16 -time= 131.000 (fs) Energy= -92.24815 (Hartree) Temperature= 1521.025 (Given Temp.= 968.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11258 3.56874 3.60878 0.04677 0.03391 -0.06645 -1577.36272 151.02734 376.97624 -0.01504 0.00000 0.00000 0.00000 - C 0.79999 4.49555 4.41838 0.01114 -0.02635 0.00761 -1069.06034 577.86977 -479.21875 -0.00029 0.00000 0.00000 0.00000 - C -0.02507 1.86437 1.67693 0.04237 -0.04955 0.11582 98.79827 -58.68330 -107.66091 0.00418 0.00000 0.00000 0.00000 - C 0.85864 2.71609 2.70338 0.00107 0.00617 -0.04704 -673.82318 669.33435 -297.36466 0.00211 0.00000 0.00000 0.00000 - C 1.70516 0.04609 1.76927 0.04333 -0.02096 0.00168 -1003.53170 800.51870 -1042.08741 -0.00270 0.00000 0.00000 0.00000 - C 2.60342 0.91279 2.59099 -0.03369 0.02502 0.03617 -1293.79683 -60.38826 -1687.26927 0.00043 0.00000 0.00000 0.00000 - C 1.70982 1.84746 3.47953 0.05281 -0.06635 0.09864 -738.93864 1919.67359 -412.64354 0.00207 0.00000 0.00000 0.00000 - C 2.72269 2.72777 4.48425 -0.10973 0.03391 -0.11907 3151.57205 121.06315 1256.91335 0.00871 0.00000 0.00000 0.00000 - C 1.79498 1.69253 0.04611 0.02109 0.04039 -0.03091 607.93556 6.82303 1918.01488 -0.01577 0.00000 0.00000 0.00000 - C 2.72393 2.66683 0.93776 -0.03787 -0.06346 -0.04060 1273.55270 -125.97477 1233.58851 0.01571 0.00000 0.00000 0.00000 - C 1.93183 3.50701 1.80496 -0.09901 -0.00258 0.04526 1647.46310 -1374.55158 -584.55828 0.00237 0.00000 0.00000 0.00000 - C 2.75448 4.35552 2.67020 -0.02061 0.10159 -0.02325 443.98856 -810.40550 796.84529 -0.01174 0.00000 0.00000 0.00000 - C 3.53404 1.73887 1.72915 0.06403 -0.00422 0.08243 -1181.32965 -891.58900 -519.80891 0.00805 0.00000 0.00000 0.00000 - C 4.52205 2.67208 2.71889 -0.04033 -0.02765 -0.04208 -9.40426 191.86747 26.57980 -0.00242 0.00000 0.00000 0.00000 - C 3.62188 0.02361 -0.02197 0.02151 -0.07843 0.07495 507.45899 904.58121 -775.30785 0.01753 0.00000 0.00000 0.00000 - C 4.45473 0.76467 0.98338 0.03685 0.09778 -0.09216 -183.52191 -2021.16621 297.00150 -0.01318 0.00000 0.00000 0.00000 -16 -time= 132.000 (fs) Energy= -92.22353 (Hartree) Temperature= 1219.607 (Given Temp.= 967.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12680 3.57171 3.60986 0.05002 0.03514 -0.07420 -1421.74375 297.10437 108.09614 -0.01791 0.00000 0.00000 0.00000 - C 0.78950 4.50037 4.41379 0.01565 -0.02764 0.00951 -1049.67461 482.48504 -459.88073 -0.00021 0.00000 0.00000 0.00000 - C -0.02228 1.86170 1.68067 0.04556 -0.05147 0.12156 278.79763 -267.46698 374.30627 0.00772 0.00000 0.00000 0.00000 - C 0.85178 2.72322 2.69836 0.00693 0.00204 -0.04234 -686.51308 712.48239 -502.19319 0.00216 0.00000 0.00000 0.00000 - C 1.69668 0.05342 1.75865 0.04595 -0.03066 0.00419 -847.68070 733.43362 -1061.95323 -0.00178 0.00000 0.00000 0.00000 - C 2.58874 0.91322 2.57520 -0.03818 0.03223 0.04821 -1467.88767 43.04711 -1579.18312 0.00115 0.00000 0.00000 0.00000 - C 1.70446 1.86437 3.47943 0.05862 -0.07637 0.09731 -536.62559 1691.11816 -10.39823 -0.00050 0.00000 0.00000 0.00000 - C 2.75042 2.73044 4.49215 -0.13181 0.04224 -0.13072 2772.71958 266.35655 790.20057 0.00892 0.00000 0.00000 0.00000 - C 1.80210 1.69430 0.06449 0.01460 0.04112 -0.04256 711.85556 176.34860 1837.35017 -0.01924 0.00000 0.00000 0.00000 - C 2.73541 2.66288 0.94871 -0.04255 -0.06536 -0.05078 1147.61695 -394.72119 1094.82955 0.01805 0.00000 0.00000 0.00000 - C 1.94458 3.49281 1.80086 -0.10814 0.00942 0.05561 1275.05236 -1420.28688 -410.24668 0.00289 0.00000 0.00000 0.00000 - C 2.75817 4.35147 2.67740 -0.02698 0.10432 -0.02793 369.10626 -405.54065 719.60915 -0.01413 0.00000 0.00000 0.00000 - C 3.52461 1.72955 1.72727 0.07559 -0.00982 0.08751 -943.32140 -931.85507 -188.19113 0.01004 0.00000 0.00000 0.00000 - C 4.52026 2.67289 2.71740 -0.03448 -0.02736 -0.04190 -178.43890 81.19189 -149.22724 -0.00394 0.00000 0.00000 0.00000 - C 3.62798 0.02960 -0.02679 0.02793 -0.09072 0.07983 610.58556 599.47340 -481.55188 0.02126 0.00000 0.00000 0.00000 - C 4.45440 0.74804 0.98256 0.04101 0.11192 -0.09206 -33.84819 -1663.17036 -81.56642 -0.01449 0.00000 0.00000 0.00000 -16 -time= 133.000 (fs) Energy= -92.20930 (Hartree) Temperature= 1011.671 (Given Temp.= 966.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13926 3.57623 3.60786 0.05068 0.03330 -0.07818 -1246.90866 451.64289 -200.11591 -0.02035 0.00000 0.00000 0.00000 - C 0.77940 4.50416 4.40947 0.02193 -0.02790 0.01201 -1009.62637 378.78589 -431.59048 0.00023 0.00000 0.00000 0.00000 - C -0.01752 1.85681 1.68959 0.04108 -0.04718 0.11779 476.30721 -489.08814 891.77851 0.01083 0.00000 0.00000 0.00000 - C 0.84503 2.73060 2.69144 0.01427 -0.00458 -0.03374 -674.14890 738.59617 -691.89900 0.00264 0.00000 0.00000 0.00000 - C 1.68992 0.05966 1.74795 0.04460 -0.03876 0.00501 -675.92437 623.23537 -1070.55707 -0.00080 0.00000 0.00000 0.00000 - C 2.57210 0.91501 2.56103 -0.03758 0.03652 0.06029 -1663.29677 179.22222 -1416.14896 0.00196 0.00000 0.00000 0.00000 - C 1.70142 1.87850 3.48339 0.05902 -0.08058 0.09115 -304.30281 1412.89668 396.25645 -0.00408 0.00000 0.00000 0.00000 - C 2.77330 2.73494 4.49477 -0.14359 0.04199 -0.13081 2288.62345 449.84989 262.05807 0.00855 0.00000 0.00000 0.00000 - C 1.81000 1.69783 0.08152 0.00674 0.04029 -0.05366 790.33002 352.95400 1703.60474 -0.02154 0.00000 0.00000 0.00000 - C 2.74539 2.65611 0.95779 -0.04513 -0.06280 -0.05907 997.54512 -677.58560 908.60859 0.02029 0.00000 0.00000 0.00000 - C 1.95312 3.47866 1.79898 -0.11431 0.02230 0.06072 853.60671 -1415.14296 -187.81644 0.00303 0.00000 0.00000 0.00000 - C 2.76082 4.35168 2.68360 -0.02993 0.10090 -0.02832 265.24242 21.42517 619.88351 -0.01631 0.00000 0.00000 0.00000 - C 3.51811 1.71960 1.72900 0.08293 -0.01344 0.08787 -649.87401 -995.35239 173.11111 0.01162 0.00000 0.00000 0.00000 - C 4.51699 2.67258 2.71411 -0.02652 -0.02749 -0.03985 -326.97755 -31.08374 -328.52845 -0.00563 0.00000 0.00000 0.00000 - C 3.63541 0.03195 -0.02838 0.02973 -0.09524 0.07651 742.39611 234.64525 -159.49576 0.02413 0.00000 0.00000 0.00000 - C 4.45577 0.73569 0.97787 0.04572 0.12153 -0.08659 137.00839 -1235.00070 -469.14889 -0.01457 0.00000 0.00000 0.00000 -16 -time= 134.000 (fs) Energy= -92.20703 (Hartree) Temperature= 949.718 (Given Temp.= 965.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14991 3.58225 3.60254 0.04900 0.02847 -0.07805 -1064.74508 602.12114 -532.32659 -0.02255 0.00000 0.00000 0.00000 - C 0.76998 4.50688 4.40555 0.02957 -0.02729 0.01514 -942.05501 271.46905 -391.99056 0.00091 0.00000 0.00000 0.00000 - C -0.01092 1.84983 1.70365 0.02937 -0.03655 0.10407 659.73719 -697.96883 1405.77905 0.01336 0.00000 0.00000 0.00000 - C 0.83873 2.73798 2.68294 0.02242 -0.01266 -0.02135 -630.54414 737.47106 -850.01800 0.00370 0.00000 0.00000 0.00000 - C 1.68487 0.06442 1.73719 0.03992 -0.04499 0.00407 -505.44210 476.32718 -1075.61524 0.00011 0.00000 0.00000 0.00000 - C 2.55350 0.91838 2.54905 -0.03171 0.03752 0.07188 -1860.41152 336.64418 -1198.23685 0.00265 0.00000 0.00000 0.00000 - C 1.70077 1.88960 3.49126 0.05465 -0.07960 0.08068 -64.56345 1109.98192 786.86967 -0.00756 0.00000 0.00000 0.00000 - C 2.79073 2.74130 4.49198 -0.14564 0.03294 -0.11898 1742.91055 636.66939 -279.27425 0.00712 0.00000 0.00000 0.00000 - C 1.81838 1.70313 0.09672 -0.00207 0.03779 -0.06408 837.62197 530.33014 1519.71710 -0.02214 0.00000 0.00000 0.00000 - C 2.75371 2.64654 0.96462 -0.04605 -0.05563 -0.06422 832.76448 -956.34032 682.99768 0.02259 0.00000 0.00000 0.00000 - C 1.95708 3.46510 1.79960 -0.11674 0.03500 0.05986 395.92511 -1355.54466 61.44784 0.00262 0.00000 0.00000 0.00000 - C 2.76229 4.35613 2.68876 -0.02901 0.09140 -0.02407 146.48171 444.42277 516.00549 -0.01853 0.00000 0.00000 0.00000 - C 3.51493 1.70885 1.73445 0.08569 -0.01439 0.08303 -318.39954 -1075.21429 544.64309 0.01240 0.00000 0.00000 0.00000 - C 4.51253 2.67111 2.70908 -0.01710 -0.02814 -0.03600 -445.71107 -146.56688 -503.46771 -0.00736 0.00000 0.00000 0.00000 - C 3.64425 0.03037 -0.02682 0.02620 -0.09152 0.06501 884.74587 -157.91640 156.50106 0.02619 0.00000 0.00000 0.00000 - C 4.45908 0.72813 0.96944 0.05082 0.12638 -0.07577 331.68504 -755.88545 -843.03179 -0.01353 0.00000 0.00000 0.00000 -16 -time= 135.000 (fs) Energy= -92.21481 (Hartree) Temperature= 1038.575 (Given Temp.= 964.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15876 3.58961 3.59382 0.04568 0.02117 -0.07386 -885.13304 736.07510 -872.02809 -0.02476 0.00000 0.00000 0.00000 - C 0.76157 4.50852 4.40217 0.03783 -0.02599 0.01867 -840.80104 164.12522 -338.39277 0.00162 0.00000 0.00000 0.00000 - C -0.00293 1.84115 1.72240 0.01278 -0.02133 0.08147 798.67510 -867.36514 1874.72950 0.01530 0.00000 0.00000 0.00000 - C 0.83321 2.74500 2.67334 0.03014 -0.02072 -0.00579 -551.70939 702.56331 -960.12492 0.00517 0.00000 0.00000 0.00000 - C 1.68136 0.06742 1.72634 0.03283 -0.04903 0.00160 -350.38560 299.84817 -1084.78883 0.00077 0.00000 0.00000 0.00000 - C 2.53312 0.92340 2.53979 -0.02083 0.03522 0.08222 -2037.64873 502.08292 -926.59443 0.00328 0.00000 0.00000 0.00000 - C 1.70240 1.89764 3.50269 0.04661 -0.07473 0.06658 162.72275 803.95688 1143.07675 -0.01013 0.00000 0.00000 0.00000 - C 2.80249 2.74920 4.48414 -0.14023 0.01682 -0.09720 1175.59989 790.14726 -784.15309 0.00487 0.00000 0.00000 0.00000 - C 1.82687 1.71015 0.10960 -0.01134 0.03335 -0.07357 849.27571 701.52212 1287.82230 -0.02068 0.00000 0.00000 0.00000 - C 2.76032 2.63443 0.96893 -0.04547 -0.04409 -0.06508 660.27435 -1211.76715 430.39595 0.02463 0.00000 0.00000 0.00000 - C 1.95625 3.45269 1.80273 -0.11433 0.04660 0.05302 -82.83135 -1241.35913 313.09017 0.00155 0.00000 0.00000 0.00000 - C 2.76258 4.36450 2.69303 -0.02488 0.07664 -0.01582 28.78518 837.89845 427.37913 -0.02062 0.00000 0.00000 0.00000 - C 3.51526 1.69724 1.74350 0.08359 -0.01219 0.07289 32.66323 -1160.95911 904.84257 0.01206 0.00000 0.00000 0.00000 - C 4.50726 2.66844 2.70241 -0.00681 -0.02920 -0.03048 -527.79231 -267.52274 -666.52597 -0.00880 0.00000 0.00000 0.00000 - C 3.65441 0.02493 -0.02250 0.01771 -0.08014 0.04651 1015.80890 -544.31080 431.95083 0.02737 0.00000 0.00000 0.00000 - C 4.46461 0.72569 0.95763 0.05566 0.12621 -0.06001 552.49633 -244.93536 -1180.67909 -0.01163 0.00000 0.00000 0.00000 -16 -time= 136.000 (fs) Energy= -92.22822 (Hartree) Temperature= 1239.372 (Given Temp.= 963.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.16591 3.59803 3.58180 0.04117 0.01204 -0.06594 -714.70661 842.42648 -1201.95963 -0.02702 0.00000 0.00000 0.00000 - C 0.75455 4.50911 4.39948 0.04568 -0.02401 0.02235 -702.16223 59.63204 -268.59773 0.00221 0.00000 0.00000 0.00000 - C 0.00578 1.83138 1.74499 -0.00517 -0.00451 0.05256 871.33342 -976.74170 2259.63740 0.01692 0.00000 0.00000 0.00000 - C 0.82883 2.75133 2.66326 0.03608 -0.02739 0.01196 -438.40205 632.86095 -1007.35304 0.00680 0.00000 0.00000 0.00000 - C 1.67915 0.06844 1.71530 0.02447 -0.05067 -0.00162 -221.05416 102.18574 -1104.08121 0.00105 0.00000 0.00000 0.00000 - C 2.51140 0.93001 2.53374 -0.00573 0.02988 0.09047 -2172.71339 661.68893 -604.85992 0.00369 0.00000 0.00000 0.00000 - C 1.70602 1.90275 3.51717 0.03621 -0.06725 0.04956 361.82697 510.71897 1448.35303 -0.01144 0.00000 0.00000 0.00000 - C 2.80866 2.75800 4.47204 -0.13020 -0.00318 -0.06857 617.05576 879.57443 -1209.63102 0.00220 0.00000 0.00000 0.00000 - C 1.83509 1.71873 0.11970 -0.02055 0.02683 -0.08189 822.21734 858.01145 1010.22547 -0.01742 0.00000 0.00000 0.00000 - C 2.76518 2.62018 0.97061 -0.04351 -0.02885 -0.06102 485.94050 -1424.51391 168.00167 0.02607 0.00000 0.00000 0.00000 - C 1.95062 3.44194 1.80815 -0.10609 0.05669 0.04074 -562.82201 -1075.40496 542.00971 -0.00023 0.00000 0.00000 0.00000 - C 2.76183 4.37629 2.69674 -0.01898 0.05778 -0.00490 -74.35991 1178.70215 370.99428 -0.02207 0.00000 0.00000 0.00000 - C 3.51909 1.68485 1.75581 0.07670 -0.00690 0.05787 383.41132 -1239.05704 1230.89350 0.01041 0.00000 0.00000 0.00000 - C 4.50157 2.66448 2.69431 0.00362 -0.03025 -0.02357 -568.47273 -395.62592 -810.10044 -0.00953 0.00000 0.00000 0.00000 - C 3.66555 0.01601 -0.01613 0.00604 -0.06239 0.02326 1114.22185 -892.09519 636.43534 0.02755 0.00000 0.00000 0.00000 - C 4.47259 0.72846 0.94303 0.05912 0.12063 -0.04009 798.68593 277.63759 -1459.96743 -0.00917 0.00000 0.00000 0.00000 -16 -time= 137.000 (fs) Energy= -92.24209 (Hartree) Temperature= 1487.190 (Given Temp.= 962.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.17149 3.60715 3.56675 0.03613 0.00191 -0.05478 -558.27323 911.99939 -1504.82980 -0.02899 0.00000 0.00000 0.00000 - C 0.74928 4.50872 4.39767 0.05204 -0.02141 0.02556 -526.60553 -39.00796 -181.47160 0.00224 0.00000 0.00000 0.00000 - C 0.01447 1.82121 1.77029 -0.02158 0.01112 0.02036 869.51397 -1017.03464 2529.59472 0.01902 0.00000 0.00000 0.00000 - C 0.82586 2.75666 2.65346 0.03894 -0.03180 0.03047 -297.07071 532.89339 -980.16921 0.00817 0.00000 0.00000 0.00000 - C 1.67792 0.06737 1.70394 0.01590 -0.04965 -0.00462 -123.38411 -106.97904 -1135.84557 0.00084 0.00000 0.00000 0.00000 - C 2.48895 0.93803 2.53133 0.01237 0.02186 0.09534 -2244.95343 801.81986 -240.44373 0.00346 0.00000 0.00000 0.00000 - C 1.71123 1.90516 3.53405 0.02467 -0.05813 0.03032 521.61630 241.37693 1687.63439 -0.01115 0.00000 0.00000 0.00000 - C 2.80953 2.76686 4.45680 -0.11770 -0.02365 -0.03649 86.81973 886.35381 -1523.64871 -0.00075 0.00000 0.00000 0.00000 - C 1.84264 1.72862 0.12660 -0.02940 0.01824 -0.08873 754.99378 989.78376 690.16380 -0.01268 0.00000 0.00000 0.00000 - C 2.76833 2.60442 0.96977 -0.04010 -0.01084 -0.05234 315.20313 -1576.58021 -83.66779 0.02653 0.00000 0.00000 0.00000 - C 1.94043 3.43332 1.81539 -0.09187 0.06505 0.02439 -1018.65717 -862.05591 724.14213 -0.00234 0.00000 0.00000 0.00000 - C 2.76028 4.39076 2.70032 -0.01290 0.03636 0.00707 -155.06667 1447.03988 358.49649 -0.02265 0.00000 0.00000 0.00000 - C 3.52622 1.67190 1.77081 0.06533 0.00105 0.03886 712.93335 -1295.20694 1500.03436 0.00778 0.00000 0.00000 0.00000 - C 4.49591 2.65918 2.68504 0.01348 -0.03080 -0.01572 -565.75282 -530.53479 -927.07332 -0.00957 0.00000 0.00000 0.00000 - C 3.67720 0.00428 -0.00866 -0.00655 -0.04000 -0.00173 1164.67010 -1172.46507 747.59160 0.02685 0.00000 0.00000 0.00000 - C 4.48323 0.73635 0.92643 0.05974 0.10932 -0.01720 1064.01330 788.59753 -1660.50777 -0.00674 0.00000 0.00000 0.00000 -16 -time= 138.000 (fs) Energy= -92.25200 (Hartree) Temperature= 1712.609 (Given Temp.= 961.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.17567 3.61654 3.54911 0.03120 -0.00832 -0.04089 -418.13494 938.50760 -1763.74873 -0.03019 0.00000 0.00000 0.00000 - C 0.74609 4.50743 4.39688 0.05606 -0.01820 0.02761 -319.38553 -128.84304 -78.56044 0.00170 0.00000 0.00000 0.00000 - C 0.02244 1.81131 1.79694 -0.03436 0.02382 -0.01199 797.11079 -990.48414 2664.80357 0.02177 0.00000 0.00000 0.00000 - C 0.82446 2.76077 2.64473 0.03789 -0.03372 0.04822 -139.98361 411.07018 -872.67390 0.00900 0.00000 0.00000 0.00000 - C 1.67733 0.06421 1.69216 0.00796 -0.04586 -0.00627 -59.07476 -316.06554 -1177.94586 0.00022 0.00000 0.00000 0.00000 - C 2.46657 0.94713 2.53286 0.03214 0.01146 0.09601 -2237.61189 909.42386 152.68627 0.00206 0.00000 0.00000 0.00000 - C 1.71759 1.90520 3.55252 0.01314 -0.04774 0.00983 635.41201 3.82031 1847.65620 -0.00941 0.00000 0.00000 0.00000 - C 2.80550 2.77492 4.43974 -0.10388 -0.04187 -0.00408 -402.53388 805.60847 -1706.56269 -0.00341 0.00000 0.00000 0.00000 - C 1.84912 1.73948 0.12993 -0.03743 0.00792 -0.09359 647.67431 1086.03390 333.22084 -0.00698 0.00000 0.00000 0.00000 - C 2.76987 2.58789 0.96673 -0.03520 0.00870 -0.04020 154.42270 -1652.90303 -304.07911 0.02563 0.00000 0.00000 0.00000 - C 1.92621 3.42724 1.82379 -0.07211 0.07187 0.00562 -1422.17237 -607.24869 840.20663 -0.00405 0.00000 0.00000 0.00000 - C 2.75817 4.40704 2.70427 -0.00801 0.01368 0.01862 -211.63709 1628.04222 394.95019 -0.02230 0.00000 0.00000 0.00000 - C 3.53622 1.65873 1.78773 0.05026 0.01057 0.01714 1000.30354 -1316.25144 1691.96195 0.00469 0.00000 0.00000 0.00000 - C 4.49071 2.65248 2.67493 0.02219 -0.03024 -0.00736 -520.35063 -669.35070 -1011.37316 -0.00889 0.00000 0.00000 0.00000 - C 3.68881 -0.00934 -0.00111 -0.01786 -0.01487 -0.02559 1160.90255 -1362.50108 755.07807 0.02521 0.00000 0.00000 0.00000 - C 4.49658 0.74896 0.90877 0.05629 0.09179 0.00721 1335.05881 1261.14112 -1765.61984 -0.00504 0.00000 0.00000 0.00000 -16 -time= 139.000 (fs) Energy= -92.25520 (Hartree) Temperature= 1859.970 (Given Temp.= 960.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.17862 3.62574 3.52948 0.02682 -0.01793 -0.02464 -294.49981 919.53353 -1963.25119 -0.03052 0.00000 0.00000 0.00000 - C 0.74518 4.50537 4.39723 0.05720 -0.01448 0.02782 -90.49956 -206.57092 35.16976 0.00118 0.00000 0.00000 0.00000 - C 0.02912 1.80224 1.82352 -0.04284 0.03318 -0.04231 667.42534 -907.18677 2658.54902 0.02341 0.00000 0.00000 0.00000 - C 0.82462 2.76355 2.63787 0.03282 -0.03365 0.06386 16.11549 277.51074 -686.07216 0.00966 0.00000 0.00000 0.00000 - C 1.67707 0.05909 1.67993 0.00127 -0.03950 -0.00578 -26.42206 -512.15525 -1223.52895 -0.00069 0.00000 0.00000 0.00000 - C 2.44517 0.95685 2.53841 0.05200 -0.00095 0.09192 -2139.96500 972.40919 555.32985 -0.00041 0.00000 0.00000 0.00000 - C 1.72460 1.90325 3.57171 0.00257 -0.03605 -0.01122 701.06163 -194.85032 1918.93983 -0.00702 0.00000 0.00000 0.00000 - C 2.79708 2.78136 4.42222 -0.08890 -0.05623 0.02632 -841.72753 644.56365 -1751.71129 -0.00473 0.00000 0.00000 0.00000 - C 1.85415 1.75086 0.12942 -0.04426 -0.00348 -0.09587 502.74565 1137.15440 -51.52339 -0.00090 0.00000 0.00000 0.00000 - C 2.76998 2.57145 0.96196 -0.02908 0.02852 -0.02643 10.65803 -1643.56310 -476.71624 0.02317 0.00000 0.00000 0.00000 - C 1.90876 3.42407 1.83256 -0.04770 0.07736 -0.01378 -1745.68259 -317.37927 877.35101 -0.00484 0.00000 0.00000 0.00000 - C 2.75568 4.42416 2.70906 -0.00497 -0.00902 0.02850 -248.04121 1712.08378 478.97001 -0.02068 0.00000 0.00000 0.00000 - C 3.54849 1.64580 1.80564 0.03273 0.02062 -0.00530 1226.70501 -1293.56506 1791.17054 0.00156 0.00000 0.00000 0.00000 - C 4.48635 2.64442 2.66434 0.02930 -0.02810 0.00098 -435.95581 -806.15620 -1058.76645 -0.00766 0.00000 0.00000 0.00000 - C 3.69987 -0.02381 0.00550 -0.02671 0.01092 -0.04577 1105.98517 -1446.61059 660.74534 0.02260 0.00000 0.00000 0.00000 - C 4.51251 0.76561 0.89113 0.04801 0.06813 0.03164 1592.09725 1664.78218 -1764.65570 -0.00414 0.00000 0.00000 0.00000 -16 -time= 140.000 (fs) Energy= -92.25095 (Hartree) Temperature= 1898.440 (Given Temp.= 959.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.18048 3.63430 3.50858 0.02332 -0.02639 -0.00655 -186.10207 856.43112 -2089.86313 -0.03004 0.00000 0.00000 0.00000 - C 0.74665 4.50268 4.39874 0.05517 -0.01030 0.02560 146.77366 -269.16838 151.35012 0.00087 0.00000 0.00000 0.00000 - C 0.03410 1.79444 1.84867 -0.04696 0.03919 -0.06834 497.85426 -780.14747 2515.23534 0.02306 0.00000 0.00000 0.00000 - C 0.82615 2.76496 2.63359 0.02443 -0.03221 0.07608 153.28997 141.10754 -428.84469 0.01039 0.00000 0.00000 0.00000 - C 1.67686 0.05226 1.66730 -0.00386 -0.03123 -0.00263 -20.99579 -682.58422 -1262.57194 -0.00167 0.00000 0.00000 0.00000 - C 2.42568 0.96666 2.54786 0.07035 -0.01465 0.08315 -1949.50392 980.56594 944.53507 -0.00376 0.00000 0.00000 0.00000 - C 1.73180 1.89978 3.59067 -0.00619 -0.02302 -0.03191 720.83040 -347.03481 1895.85342 -0.00433 0.00000 0.00000 0.00000 - C 2.78487 2.78555 4.40558 -0.07234 -0.06576 0.05277 -1221.42703 418.72246 -1663.73081 -0.00483 0.00000 0.00000 0.00000 - C 1.85740 1.76222 0.12491 -0.04938 -0.01493 -0.09489 325.24459 1136.83839 -450.93855 0.00520 0.00000 0.00000 0.00000 - C 2.76888 2.55600 0.95604 -0.02237 0.04722 -0.01297 -109.71810 -1544.94390 -592.50562 0.01938 0.00000 0.00000 0.00000 - C 1.88910 3.42408 1.84087 -0.02028 0.08150 -0.03197 -1965.09420 0.68362 830.83080 -0.00477 0.00000 0.00000 0.00000 - C 2.75297 4.44112 2.71510 -0.00372 -0.03058 0.03571 -271.30354 1695.78476 603.44179 -0.01769 0.00000 0.00000 0.00000 - C 3.56227 1.63356 1.82355 0.01413 0.03009 -0.02681 1378.38464 -1223.51920 1791.15285 -0.00114 0.00000 0.00000 0.00000 - C 4.48316 2.63510 2.65366 0.03463 -0.02393 0.00883 -318.97570 -932.77615 -1067.69378 -0.00632 0.00000 0.00000 0.00000 - C 3.70996 -0.03800 0.01029 -0.03310 0.03515 -0.06058 1008.91532 -1418.77356 478.46370 0.01920 0.00000 0.00000 0.00000 - C 4.53062 0.78529 0.87458 0.03498 0.03958 0.05444 1811.82749 1968.81386 -1654.71457 -0.00354 0.00000 0.00000 0.00000 -16 -time= 141.000 (fs) Energy= -92.24046 (Hartree) Temperature= 1827.676 (Given Temp.= 958.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.18139 3.64184 3.48725 0.02087 -0.03337 0.01266 -90.49301 753.76201 -2133.69526 -0.02872 0.00000 0.00000 0.00000 - C 0.75042 4.49954 4.40133 0.05006 -0.00567 0.02064 377.24651 -314.01394 258.82691 0.00077 0.00000 0.00000 0.00000 - C 0.03717 1.78820 1.87119 -0.04739 0.04205 -0.08867 307.21180 -623.60970 2251.61243 0.02120 0.00000 0.00000 0.00000 - C 0.82871 2.76504 2.63242 0.01415 -0.02994 0.08368 256.22602 8.58628 -116.42285 0.01050 0.00000 0.00000 0.00000 - C 1.67649 0.04409 1.65447 -0.00738 -0.02188 0.00301 -36.85619 -817.58929 -1283.52650 -0.00244 0.00000 0.00000 0.00000 - C 2.40895 0.97593 2.56083 0.08589 -0.02879 0.07052 -1672.70355 927.64607 1297.24927 -0.00796 0.00000 0.00000 0.00000 - C 1.73882 1.89533 3.60846 -0.01255 -0.00888 -0.05133 701.19504 -445.28263 1778.50798 -0.00157 0.00000 0.00000 0.00000 - C 2.76956 2.78704 4.39100 -0.05374 -0.07020 0.07372 -1531.12638 149.16033 -1457.92405 -0.00407 0.00000 0.00000 0.00000 - C 1.85863 1.77306 0.11642 -0.05223 -0.02540 -0.08996 123.15777 1083.98519 -848.38923 0.01086 0.00000 0.00000 0.00000 - C 2.76685 2.54239 0.94953 -0.01596 0.06352 -0.00164 -203.13295 -1361.15073 -651.02540 0.01513 0.00000 0.00000 0.00000 - C 1.86846 3.42747 1.84792 0.00802 0.08407 -0.04710 -2064.60254 339.07639 704.74763 -0.00411 0.00000 0.00000 0.00000 - C 2.75009 4.45694 2.72266 -0.00372 -0.05000 0.03935 -288.60326 1582.42297 756.50037 -0.01383 0.00000 0.00000 0.00000 - C 3.57676 1.62248 1.84049 -0.00433 0.03835 -0.04584 1448.30969 -1108.27290 1694.12780 -0.00344 0.00000 0.00000 0.00000 - C 4.48139 2.62470 2.64327 0.03793 -0.01769 0.01554 -177.45809 -1039.47976 -1039.53415 -0.00491 0.00000 0.00000 0.00000 - C 3.71876 -0.05084 0.01259 -0.03801 0.05563 -0.06913 879.84316 -1284.08267 230.84483 0.01502 0.00000 0.00000 0.00000 - C 4.55034 0.80678 0.86016 0.01827 0.00813 0.07429 1971.78597 2148.84238 -1441.89979 -0.00246 0.00000 0.00000 0.00000 -16 -time= 142.000 (fs) Energy= -92.22631 (Hartree) Temperature= 1674.525 (Given Temp.= 957.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.18143 3.64802 3.46635 0.01951 -0.03877 0.03250 -4.35450 618.52309 -2089.64533 -0.02673 0.00000 0.00000 0.00000 - C 0.75629 4.49615 4.40479 0.04216 -0.00054 0.01308 586.17196 -338.73239 345.40423 0.00091 0.00000 0.00000 0.00000 - C 0.03829 1.78368 1.89012 -0.04542 0.04208 -0.10234 112.12621 -451.86578 1893.26993 0.01784 0.00000 0.00000 0.00000 - C 0.83187 2.76389 2.63472 0.00378 -0.02686 0.08561 315.89898 -115.37295 229.85972 0.00968 0.00000 0.00000 0.00000 - C 1.67581 0.03497 1.64171 -0.00926 -0.01249 0.01093 -67.56124 -911.45635 -1276.07496 -0.00293 0.00000 0.00000 0.00000 - C 2.39572 0.98405 2.57678 0.09799 -0.04242 0.05469 -1323.46733 812.09627 1594.59552 -0.01236 0.00000 0.00000 0.00000 - C 1.74534 1.89049 3.62419 -0.01631 0.00583 -0.06854 652.00181 -483.82835 1572.97257 0.00071 0.00000 0.00000 0.00000 - C 2.75196 2.78563 4.37942 -0.03304 -0.06971 0.08816 -1759.78548 -141.06119 -1158.25491 -0.00230 0.00000 0.00000 0.00000 - C 1.85770 1.78289 0.10418 -0.05228 -0.03399 -0.08039 -92.70004 983.08616 -1224.36467 0.01559 0.00000 0.00000 0.00000 - C 2.76415 2.53136 0.94293 -0.01084 0.07644 0.00638 -270.01313 -1103.39163 -660.32195 0.01099 0.00000 0.00000 0.00000 - C 1.84806 3.43436 1.85304 0.03478 0.08453 -0.05764 -2039.53081 688.74387 512.49770 -0.00284 0.00000 0.00000 0.00000 - C 2.74703 4.47076 2.73189 -0.00422 -0.06627 0.03869 -305.14504 1381.56549 922.60102 -0.00909 0.00000 0.00000 0.00000 - C 3.59112 1.61294 1.85560 -0.02153 0.04500 -0.06151 1436.13131 -953.79005 1511.02778 -0.00563 0.00000 0.00000 0.00000 - C 4.48118 2.61353 2.63347 0.03900 -0.00949 0.02054 -20.99831 -1116.88047 -979.21087 -0.00353 0.00000 0.00000 0.00000 - C 3.72602 -0.06143 0.01205 -0.04236 0.07064 -0.07111 725.89545 -1058.69155 -54.55579 0.01020 0.00000 0.00000 0.00000 - C 4.57089 0.82869 0.84876 -0.00122 -0.02393 0.09068 2055.33017 2191.05582 -1139.80000 -0.00051 0.00000 0.00000 0.00000 -16 -time= 143.000 (fs) Energy= -92.21156 (Hartree) Temperature= 1481.411 (Given Temp.= 956.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.18067 3.65261 3.44679 0.01918 -0.04270 0.05230 76.14973 458.57520 -1956.57056 -0.02433 0.00000 0.00000 0.00000 - C 0.76389 4.49274 4.40878 0.03193 0.00501 0.00342 760.73070 -341.22048 399.79099 0.00125 0.00000 0.00000 0.00000 - C 0.03753 1.78090 1.90484 -0.04242 0.03953 -0.10909 -75.84277 -278.15259 1471.34427 0.01346 0.00000 0.00000 0.00000 - C 0.83519 2.76162 2.64056 -0.00494 -0.02280 0.08101 331.55575 -226.56115 584.14118 0.00815 0.00000 0.00000 0.00000 - C 1.67475 0.02533 1.62939 -0.00964 -0.00392 0.02055 -106.08661 -963.71578 -1231.64860 -0.00316 0.00000 0.00000 0.00000 - C 2.38652 0.99042 2.59500 0.10627 -0.05452 0.03649 -919.27515 637.20578 1821.91829 -0.01624 0.00000 0.00000 0.00000 - C 1.75118 1.88589 3.63709 -0.01776 0.02000 -0.08243 584.80419 -460.06192 1290.62318 0.00237 0.00000 0.00000 0.00000 - C 2.73298 2.78134 4.37148 -0.01058 -0.06489 0.09615 -1897.82251 -429.46530 -794.32549 0.00002 0.00000 0.00000 0.00000 - C 1.85461 1.79133 0.08861 -0.04930 -0.04017 -0.06571 -309.18138 843.14568 -1557.59796 0.01934 0.00000 0.00000 0.00000 - C 2.76100 2.52348 0.93658 -0.00776 0.08550 0.01054 -315.20038 -787.99651 -634.30775 0.00710 0.00000 0.00000 0.00000 - C 1.82909 3.44474 1.85579 0.05796 0.08191 -0.06270 -1897.25055 1038.78971 274.52237 -0.00145 0.00000 0.00000 0.00000 - C 2.74380 4.48184 2.74272 -0.00420 -0.07853 0.03304 -322.99824 1108.37457 1083.31922 -0.00369 0.00000 0.00000 0.00000 - C 3.60459 1.60526 1.86818 -0.03656 0.04991 -0.07316 1347.83811 -768.31299 1257.72649 -0.00779 0.00000 0.00000 0.00000 - C 4.48258 2.60196 2.62453 0.03765 0.00028 0.02332 140.11417 -1156.88828 -894.84505 -0.00245 0.00000 0.00000 0.00000 - C 3.73153 -0.06910 0.00856 -0.04663 0.07915 -0.06678 550.98496 -767.25855 -348.63069 0.00523 0.00000 0.00000 0.00000 - C 4.59141 0.84963 0.84111 -0.02230 -0.05381 0.10305 2051.47999 2093.54261 -765.45989 0.00220 0.00000 0.00000 0.00000 -16 -time= 144.000 (fs) Energy= -92.19899 (Hartree) Temperature= 1292.858 (Given Temp.= 955.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.17912 3.65542 3.42941 0.01968 -0.04547 0.07158 154.99923 281.37948 -1737.09483 -0.02136 0.00000 0.00000 0.00000 - C 0.77280 4.48954 4.41292 0.01995 0.01072 -0.00760 891.08142 -319.91630 413.21848 0.00167 0.00000 0.00000 0.00000 - C 0.03502 1.77976 1.91502 -0.03921 0.03497 -0.10933 -251.15691 -114.34976 1018.12889 0.00888 0.00000 0.00000 0.00000 - C 0.83829 2.75842 2.64974 -0.01102 -0.01737 0.06954 310.34772 -320.32087 917.75397 0.00583 0.00000 0.00000 0.00000 - C 1.67329 0.01555 1.61794 -0.00867 0.00319 0.03125 -145.95980 -978.19960 -1144.61304 -0.00309 0.00000 0.00000 0.00000 - C 2.38173 0.99453 2.61469 0.11077 -0.06429 0.01676 -478.92178 410.89060 1969.47500 -0.01934 0.00000 0.00000 0.00000 - C 1.75629 1.88213 3.64657 -0.01767 0.03185 -0.09162 510.19310 -376.60996 947.84029 0.00380 0.00000 0.00000 0.00000 - C 2.71360 2.77437 4.36752 0.01289 -0.05656 0.09819 -1938.45021 -696.75214 -395.75996 0.00239 0.00000 0.00000 0.00000 - C 1.84949 1.79808 0.07034 -0.04338 -0.04394 -0.04603 -512.50975 675.74606 -1826.31645 0.02227 0.00000 0.00000 0.00000 - C 2.75753 2.51914 0.93069 -0.00690 0.09071 0.01096 -346.93437 -433.41976 -589.64692 0.00342 0.00000 0.00000 0.00000 - C 1.81254 3.45850 1.85594 0.07604 0.07520 -0.06167 -1654.73434 1375.33108 15.04538 -0.00029 0.00000 0.00000 0.00000 - C 2.74040 4.48966 2.75490 -0.00317 -0.08589 0.02208 -340.01462 782.06015 1217.91431 0.00162 0.00000 0.00000 0.00000 - C 3.61654 1.59965 1.87771 -0.04857 0.05315 -0.08073 1194.20279 -560.80367 953.32182 -0.00969 0.00000 0.00000 0.00000 - C 4.48553 2.59043 2.61656 0.03348 0.01101 0.02367 295.14690 -1153.71315 -796.96296 -0.00176 0.00000 0.00000 0.00000 - C 3.73510 -0.07349 0.00232 -0.05033 0.08118 -0.05698 357.16930 -438.93990 -623.86556 0.00030 0.00000 0.00000 0.00000 - C 4.61096 0.86830 0.83772 -0.04341 -0.07872 0.11038 1955.54132 1867.61773 -338.43842 0.00535 0.00000 0.00000 0.00000 -16 -time= 145.000 (fs) Energy= -92.19051 (Hartree) Temperature= 1144.123 (Given Temp.= 954.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.17676 3.65635 3.41505 0.02081 -0.04726 0.08980 235.58342 92.84396 -1435.99211 -0.01751 0.00000 0.00000 0.00000 - C 0.78251 4.48679 4.41672 0.00699 0.01619 -0.01898 970.37830 -274.54593 380.35395 0.00203 0.00000 0.00000 0.00000 - C 0.03090 1.78006 1.92065 -0.03611 0.02928 -0.10402 -412.30050 30.43271 563.36265 0.00475 0.00000 0.00000 0.00000 - C 0.84093 2.75451 2.66176 -0.01417 -0.01061 0.05178 263.71936 -390.86902 1201.66673 0.00262 0.00000 0.00000 0.00000 - C 1.67148 0.00593 1.60782 -0.00633 0.00845 0.04229 -181.38941 -961.73685 -1011.96649 -0.00264 0.00000 0.00000 0.00000 - C 2.38153 0.99598 2.63501 0.11189 -0.07105 -0.00373 -20.22649 144.22215 2032.04756 -0.02167 0.00000 0.00000 0.00000 - C 1.76064 1.87969 3.65223 -0.01714 0.03943 -0.09481 435.44759 -243.84411 566.40246 0.00560 0.00000 0.00000 0.00000 - C 2.69481 2.76509 4.36763 0.03624 -0.04572 0.09519 -1878.95704 -927.84017 10.71889 0.00440 0.00000 0.00000 0.00000 - C 1.84259 1.80301 0.05024 -0.03502 -0.04563 -0.02212 -690.01247 492.22826 -2010.40783 0.02481 0.00000 0.00000 0.00000 - C 2.75378 2.51857 0.92526 -0.00800 0.09246 0.00839 -374.39669 -57.50789 -542.58359 -0.00059 0.00000 0.00000 0.00000 - C 1.79919 3.47531 1.85354 0.08843 0.06363 -0.05450 -1335.53377 1681.25147 -239.67693 0.00058 0.00000 0.00000 0.00000 - C 2.73688 4.49391 2.76795 -0.00103 -0.08789 0.00624 -352.08536 425.00394 1304.93198 0.00600 0.00000 0.00000 0.00000 - C 3.62643 1.59626 1.88388 -0.05726 0.05490 -0.08471 989.65400 -339.50647 616.81770 -0.01061 0.00000 0.00000 0.00000 - C 4.48985 2.57938 2.60959 0.02646 0.02206 0.02168 432.25115 -1104.38563 -696.74350 -0.00178 0.00000 0.00000 0.00000 - C 3.73658 -0.07451 -0.00625 -0.05258 0.07738 -0.04308 148.10843 -102.34511 -857.13225 -0.00437 0.00000 0.00000 0.00000 - C 4.62866 0.88367 0.83891 -0.06301 -0.09607 0.11160 1769.75948 1536.59870 118.20078 0.00837 0.00000 0.00000 0.00000 -16 -time= 146.000 (fs) Energy= -92.18688 (Hartree) Temperature= 1054.972 (Given Temp.= 953.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.17356 3.65533 3.40446 0.02245 -0.04837 0.10644 320.43282 -102.42943 -1059.75476 -0.01259 0.00000 0.00000 0.00000 - C 0.79246 4.48473 4.41972 -0.00621 0.02092 -0.02971 995.12961 -206.49243 300.20731 0.00215 0.00000 0.00000 0.00000 - C 0.02530 1.78157 1.92197 -0.03293 0.02314 -0.09432 -559.59544 151.22083 131.56868 0.00128 0.00000 0.00000 0.00000 - C 0.84297 2.75018 2.67586 -0.01502 -0.00303 0.02909 204.11499 -432.90847 1410.02177 -0.00116 0.00000 0.00000 0.00000 - C 1.66941 -0.00329 1.59949 -0.00274 0.01206 0.05305 -206.77618 -922.72217 -833.53445 -0.00190 0.00000 0.00000 0.00000 - C 2.38595 0.99448 2.65509 0.10994 -0.07424 -0.02426 441.44544 -149.41599 2007.91939 -0.02306 0.00000 0.00000 0.00000 - C 1.76427 1.87889 3.65396 -0.01714 0.04110 -0.09137 362.85750 -80.03429 172.61560 0.00770 0.00000 0.00000 0.00000 - C 2.67759 2.75397 4.37166 0.05788 -0.03340 0.08802 -1721.64762 -1112.47853 403.14345 0.00644 0.00000 0.00000 0.00000 - C 1.83427 1.80603 0.02930 -0.02487 -0.04579 0.00460 -831.67226 302.03741 -2093.53685 0.02707 0.00000 0.00000 0.00000 - C 2.74973 2.52181 0.92020 -0.01031 0.09141 0.00392 -405.89759 324.31799 -505.96835 -0.00524 0.00000 0.00000 0.00000 - C 1.78954 3.49468 1.84890 0.09568 0.04692 -0.04197 -965.16022 1936.90160 -463.81053 0.00129 0.00000 0.00000 0.00000 - C 2.73333 4.49452 2.78120 0.00179 -0.08461 -0.01345 -354.92540 60.71683 1324.96549 0.00897 0.00000 0.00000 0.00000 - C 3.63393 1.59514 1.88652 -0.06259 0.05544 -0.08553 749.22138 -111.46979 264.48467 -0.01028 0.00000 0.00000 0.00000 - C 4.49525 2.56930 2.60354 0.01660 0.03280 0.01758 539.59058 -1008.61343 -604.64521 -0.00256 0.00000 0.00000 0.00000 - C 3.73588 -0.07234 -0.01656 -0.05246 0.06893 -0.02638 -69.47926 217.45823 -1031.55775 -0.00889 0.00000 0.00000 0.00000 - C 4.64369 0.89501 0.84469 -0.08025 -0.10393 0.10557 1502.36166 1133.91164 577.88152 0.01079 0.00000 0.00000 0.00000 -16 -time= 147.000 (fs) Energy= -92.18791 (Hartree) Temperature= 1029.241 (Given Temp.= 952.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.16944 3.65231 3.39830 0.02433 -0.04879 0.12098 411.60929 -301.30178 -616.10460 -0.00682 0.00000 0.00000 0.00000 - C 0.80211 4.48354 4.42148 -0.01881 0.02430 -0.03890 964.96222 -119.05820 175.92045 0.00195 0.00000 0.00000 0.00000 - C 0.01837 1.78403 1.91938 -0.02915 0.01718 -0.08147 -692.79238 246.13315 -258.44230 -0.00164 0.00000 0.00000 0.00000 - C 0.84438 2.74575 2.69109 -0.01434 0.00477 0.00352 141.27154 -443.22258 1523.14031 -0.00501 0.00000 0.00000 0.00000 - C 1.66724 -0.01198 1.59338 0.00202 0.01437 0.06289 -217.05949 -868.52506 -611.17861 -0.00089 0.00000 0.00000 0.00000 - C 2.39487 0.98993 2.67407 0.10517 -0.07371 -0.04414 892.94096 -454.81000 1898.21101 -0.02358 0.00000 0.00000 0.00000 - C 1.76717 1.87979 3.65191 -0.01779 0.03616 -0.08126 290.51635 90.02396 -205.41394 0.00967 0.00000 0.00000 0.00000 - C 2.66284 2.74152 4.37930 0.07603 -0.02058 0.07739 -1474.88429 -1244.93446 764.02753 0.00890 0.00000 0.00000 0.00000 - C 1.82497 1.80715 0.00865 -0.01363 -0.04476 0.03210 -930.36708 111.93228 -2065.18331 0.02837 0.00000 0.00000 0.00000 - C 2.74526 2.52881 0.91532 -0.01311 0.08811 -0.00121 -446.51958 700.04638 -487.76730 -0.00992 0.00000 0.00000 0.00000 - C 1.78388 3.51589 1.84255 0.09871 0.02566 -0.02519 -565.96458 2121.63312 -635.10592 0.00196 0.00000 0.00000 0.00000 - C 2.72988 4.49164 2.79383 0.00444 -0.07645 -0.03533 -345.84044 -288.41903 1263.00827 0.01057 0.00000 0.00000 0.00000 - C 3.63880 1.59632 1.88563 -0.06474 0.05493 -0.08363 487.60515 117.90707 -89.87666 -0.00880 0.00000 0.00000 0.00000 - C 4.50130 2.56061 2.59825 0.00433 0.04260 0.01176 605.62181 -868.47570 -529.65903 -0.00375 0.00000 0.00000 0.00000 - C 3.73303 -0.06733 -0.02792 -0.04930 0.05678 -0.00807 -285.51804 500.97132 -1135.90469 -0.01339 0.00000 0.00000 0.00000 - C 4.65533 0.90201 0.85479 -0.09449 -0.10131 0.09173 1164.41857 700.09955 1010.32879 0.01237 0.00000 0.00000 0.00000 -16 -time= 148.000 (fs) Energy= -92.19284 (Hartree) Temperature= 1059.640 (Given Temp.= 951.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.16434 3.64730 3.39715 0.02633 -0.04825 0.13263 509.99760 -500.84364 -114.39177 -0.00071 0.00000 0.00000 0.00000 - C 0.81094 4.48336 4.42162 -0.02999 0.02576 -0.04571 882.68494 -18.04701 14.31480 0.00130 0.00000 0.00000 0.00000 - C 0.01028 1.78719 1.91345 -0.02438 0.01149 -0.06666 -809.46653 315.94864 -593.47699 -0.00402 0.00000 0.00000 0.00000 - C 0.84520 2.74154 2.70638 -0.01306 0.01200 -0.02255 81.50082 -421.14470 1529.76763 -0.00850 0.00000 0.00000 0.00000 - C 1.66516 -0.02003 1.58989 0.00787 0.01605 0.07123 -207.56278 -804.73483 -349.04749 0.00030 0.00000 0.00000 0.00000 - C 2.40810 0.98237 2.69114 0.09738 -0.06933 -0.06254 1322.33182 -756.36068 1706.43356 -0.02335 0.00000 0.00000 0.00000 - C 1.76933 1.88218 3.64651 -0.01837 0.02503 -0.06536 215.79301 238.90502 -539.82038 0.01128 0.00000 0.00000 0.00000 - C 2.65131 2.72828 4.39009 0.08893 -0.00807 0.06388 -1153.89892 -1323.41661 1079.10807 0.01184 0.00000 0.00000 0.00000 - C 1.81515 1.80642 -0.01058 -0.00217 -0.04278 0.05787 -981.88452 -73.02405 -1922.82879 0.02836 0.00000 0.00000 0.00000 - C 2.74028 2.53941 0.91042 -0.01560 0.08284 -0.00585 -498.29857 1060.11984 -490.63548 -0.01398 0.00000 0.00000 0.00000 - C 1.78232 3.53806 1.83519 0.09856 0.00135 -0.00565 -155.95035 2217.08422 -736.14619 0.00296 0.00000 0.00000 0.00000 - C 2.72662 4.48562 2.80494 0.00592 -0.06405 -0.05742 -325.73184 -602.09524 1110.70465 0.01076 0.00000 0.00000 0.00000 - C 3.64098 1.59976 1.88128 -0.06393 0.05321 -0.07907 218.25203 344.05104 -434.62750 -0.00642 0.00000 0.00000 0.00000 - C 4.50751 2.55373 2.59346 -0.00968 0.05108 0.00499 620.55767 -688.25828 -478.81030 -0.00487 0.00000 0.00000 0.00000 - C 3.72816 -0.06000 -0.03956 -0.04291 0.04167 0.01081 -487.32779 732.82776 -1163.85684 -0.01763 0.00000 0.00000 0.00000 - C 4.66302 0.90480 0.86862 -0.10571 -0.08848 0.07032 769.00343 278.98852 1383.31302 0.01271 0.00000 0.00000 0.00000 -16 -time= 149.000 (fs) Energy= -92.20080 (Hartree) Temperature= 1133.899 (Given Temp.= 950.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15818 3.64033 3.40148 0.02819 -0.04617 0.14018 615.99387 -696.95802 432.86791 0.00503 0.00000 0.00000 0.00000 - C 0.81848 4.48424 4.41988 -0.03920 0.02484 -0.04932 754.41046 88.40422 -174.46398 0.00012 0.00000 0.00000 0.00000 - C 0.00123 1.79081 1.90479 -0.01823 0.00608 -0.05100 -905.38915 361.72373 -865.32163 -0.00580 0.00000 0.00000 0.00000 - C 0.84547 2.73785 2.72067 -0.01160 0.01801 -0.04674 27.40893 -369.24409 1428.22041 -0.01118 0.00000 0.00000 0.00000 - C 1.66343 3.53263 5.14935 0.01458 0.01752 0.07739 -173.77179 -734.06227 -53.67931 0.00136 0.00000 0.00000 0.00000 - C 2.42527 0.97199 2.70553 0.08679 -0.06144 -0.07835 1716.85018 -1037.97155 1439.01710 -0.02242 0.00000 0.00000 0.00000 - C 1.77072 1.88559 3.63844 -0.01757 0.00928 -0.04533 139.09237 340.92385 -806.59760 0.01249 0.00000 0.00000 0.00000 - C 2.64350 2.71479 4.40346 0.09538 0.00375 0.04781 -780.71968 -1349.34689 1336.39508 0.01514 0.00000 0.00000 0.00000 - C 1.80529 1.80393 -0.02732 0.00879 -0.04003 0.07961 -985.27652 -248.88193 -1673.99582 0.02689 0.00000 0.00000 0.00000 - C 2.73468 2.55337 0.90529 -0.01728 0.07549 -0.00907 -559.68118 1396.04180 -512.32686 -0.01691 0.00000 0.00000 0.00000 - C 1.78483 3.56017 1.82764 0.09576 -0.02419 0.01485 251.49143 2210.69461 -755.68838 0.00446 0.00000 0.00000 0.00000 - C 2.72363 4.47699 2.81361 0.00575 -0.04829 -0.07767 -299.32237 -862.77502 867.66567 0.00975 0.00000 0.00000 0.00000 - C 3.64052 1.60538 1.87369 -0.06068 0.05025 -0.07203 -46.34661 561.70191 -758.50841 -0.00359 0.00000 0.00000 0.00000 - C 4.51328 2.54899 2.58890 -0.02435 0.05771 -0.00177 577.47767 -473.77629 -455.87825 -0.00553 0.00000 0.00000 0.00000 - C 3.72154 -0.05099 -0.05069 -0.03355 0.02448 0.02934 -661.38012 900.76575 -1113.18278 -0.02148 0.00000 0.00000 0.00000 - C 4.66631 0.90393 0.88528 -0.11398 -0.06737 0.04274 329.16249 -87.23980 1665.47686 0.01168 0.00000 0.00000 0.00000 -16 -time= 150.000 (fs) Energy= -92.21115 (Hartree) Temperature= 1240.310 (Given Temp.= 949.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15089 3.63151 3.41156 0.02975 -0.04184 0.14211 728.64796 -882.87520 1007.75492 0.00942 0.00000 0.00000 0.00000 - C 0.82436 4.48614 4.41611 -0.04567 0.02118 -0.04887 588.44609 190.26122 -376.81227 -0.00162 0.00000 0.00000 0.00000 - C -0.00852 1.79466 1.89409 -0.01060 0.00088 -0.03531 -974.53902 384.54081 -1070.25378 -0.00705 0.00000 0.00000 0.00000 - C 0.84527 2.73492 2.73293 -0.00998 0.02225 -0.06707 -20.26896 -292.69185 1226.44706 -0.01248 0.00000 0.00000 0.00000 - C 1.66230 3.52606 5.15201 0.02188 0.01936 0.08091 -112.26291 -657.21588 265.47850 0.00193 0.00000 0.00000 0.00000 - C 2.44591 0.95914 2.71660 0.07359 -0.05073 -0.09035 2064.11165 -1284.69132 1106.92236 -0.02069 0.00000 0.00000 0.00000 - C 1.77138 1.88936 3.62856 -0.01433 -0.00894 -0.02348 66.10313 377.04639 -988.55572 0.01327 0.00000 0.00000 0.00000 - C 2.63967 2.70154 4.41870 0.09471 0.01478 0.02928 -382.40964 -1325.40573 1524.90693 0.01852 0.00000 0.00000 0.00000 - C 1.79587 1.79980 -0.04067 0.01835 -0.03616 0.09503 -942.55947 -412.29509 -1335.56224 0.02375 0.00000 0.00000 0.00000 - C 2.72841 2.57036 0.89983 -0.01786 0.06578 -0.01005 -627.07696 1698.44975 -546.65873 -0.01788 0.00000 0.00000 0.00000 - C 1.79128 3.58114 1.82074 0.09032 -0.04890 0.03434 644.89627 2097.14918 -689.89980 0.00595 0.00000 0.00000 0.00000 - C 2.72089 4.46642 2.81903 0.00381 -0.03020 -0.09433 -273.43954 -1056.36751 541.93651 0.00826 0.00000 0.00000 0.00000 - C 3.63756 1.61303 1.86319 -0.05559 0.04600 -0.06276 -295.86506 765.32046 -1050.80127 -0.00069 0.00000 0.00000 0.00000 - C 4.51802 2.54666 2.58429 -0.03832 0.06187 -0.00722 473.80848 -232.93167 -460.49189 -0.00545 0.00000 0.00000 0.00000 - C 3.71359 -0.04103 -0.06055 -0.02202 0.00618 0.04673 -795.22514 996.03716 -985.43059 -0.02466 0.00000 0.00000 0.00000 - C 4.66489 0.90028 0.90359 -0.11928 -0.04140 0.01151 -142.36689 -364.33072 1831.02000 0.00943 0.00000 0.00000 0.00000 -16 -time= 151.000 (fs) Energy= -92.22357 (Hartree) Temperature= 1370.676 (Given Temp.= 948.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14243 3.62102 3.42741 0.03060 -0.03453 0.13683 845.99337 -1048.54776 1585.32936 0.01197 0.00000 0.00000 0.00000 - C 0.82833 4.48890 4.41036 -0.04903 0.01482 -0.04371 396.19928 276.03226 -575.38252 -0.00379 0.00000 0.00000 0.00000 - C -0.01862 1.79851 1.88202 -0.00170 -0.00429 -0.02045 -1010.48267 385.23745 -1207.70331 -0.00787 0.00000 0.00000 0.00000 - C 0.84466 2.73293 2.74234 -0.00783 0.02429 -0.08187 -60.89733 -198.84105 940.75632 -0.01221 0.00000 0.00000 0.00000 - C 1.66209 3.52034 5.15797 0.02952 0.02191 0.08135 -20.98082 -572.53628 596.62307 0.00163 0.00000 0.00000 0.00000 - C 2.46943 0.94430 2.72386 0.05830 -0.03814 -0.09772 2351.89470 -1483.91105 726.26820 -0.01811 0.00000 0.00000 0.00000 - C 1.77145 1.89273 3.61778 -0.00856 -0.02736 -0.00215 6.88872 337.32563 -1077.90724 0.01341 0.00000 0.00000 0.00000 - C 2.63978 2.68899 4.43504 0.08714 0.02489 0.00893 10.92359 -1254.51007 1633.83128 0.02179 0.00000 0.00000 0.00000 - C 1.78727 1.79422 -0.05001 0.02563 -0.03067 0.10226 -859.51424 -558.15465 -934.14348 0.01912 0.00000 0.00000 0.00000 - C 2.72145 2.58992 0.89399 -0.01744 0.05336 -0.00841 -695.55473 1956.47577 -584.01681 -0.01670 0.00000 0.00000 0.00000 - C 1.80141 3.59994 1.81530 0.08147 -0.07057 0.05063 1012.34516 1879.78966 -543.33932 0.00672 0.00000 0.00000 0.00000 - C 2.71834 4.45470 2.82053 0.00079 -0.01107 -0.10584 -255.37403 -1172.76188 149.19050 0.00694 0.00000 0.00000 0.00000 - C 3.63234 1.62252 1.85017 -0.04931 0.04077 -0.05156 -522.28664 948.96621 -1301.44558 0.00202 0.00000 0.00000 0.00000 - C 4.52115 2.54690 2.57943 -0.05019 0.06303 -0.01004 312.68231 23.65560 -486.84701 -0.00466 0.00000 0.00000 0.00000 - C 3.70479 -0.03089 -0.06840 -0.00959 -0.01206 0.06217 -879.57405 1013.88990 -785.61921 -0.02682 0.00000 0.00000 0.00000 - C 4.65857 0.89496 0.92223 -0.12092 -0.01453 -0.02005 -632.26263 -532.10974 1864.40575 0.00654 0.00000 0.00000 0.00000 -16 -time= 152.000 (fs) Energy= -92.23778 (Hartree) Temperature= 1519.072 (Given Temp.= 947.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13279 3.60921 3.44874 0.03062 -0.02393 0.12298 964.13728 -1180.61663 2133.20781 0.01314 0.00000 0.00000 0.00000 - C 0.83024 4.49225 4.40286 -0.04908 0.00610 -0.03340 190.95584 334.43803 -749.86036 -0.00637 0.00000 0.00000 0.00000 - C -0.02870 1.80215 1.86921 0.00812 -0.00936 -0.00692 -1007.58638 363.96104 -1280.47771 -0.00789 0.00000 0.00000 0.00000 - C 0.84374 2.73196 2.74829 -0.00461 0.02378 -0.08997 -92.25148 -96.94710 594.82417 -0.01115 0.00000 0.00000 0.00000 - C 1.66310 3.51557 5.16723 0.03720 0.02521 0.07847 100.97398 -476.88830 925.59464 0.00080 0.00000 0.00000 0.00000 - C 2.49512 0.92804 2.72703 0.04172 -0.02471 -0.09979 2569.71265 -1626.69057 317.15594 -0.01564 0.00000 0.00000 0.00000 - C 1.77117 1.89494 3.60701 -0.00114 -0.04405 0.01652 -28.09256 221.58270 -1076.59689 0.01305 0.00000 0.00000 0.00000 - C 2.64348 2.67759 4.45159 0.07356 0.03426 -0.01249 369.68380 -1140.12953 1654.93696 0.02451 0.00000 0.00000 0.00000 - C 1.77982 1.78743 -0.05506 0.03009 -0.02291 0.10031 -745.59287 -679.03186 -504.55997 0.01359 0.00000 0.00000 0.00000 - C 2.71385 2.61150 0.88785 -0.01628 0.03792 -0.00390 -760.40864 2157.46971 -613.15797 -0.01375 0.00000 0.00000 0.00000 - C 1.81479 3.61566 1.81200 0.06787 -0.08680 0.06128 1338.24108 1571.55421 -329.92115 0.00619 0.00000 0.00000 0.00000 - C 2.71584 4.44263 2.81765 -0.00199 0.00768 -0.11086 -249.39365 -1207.12123 -287.83628 0.00628 0.00000 0.00000 0.00000 - C 3.62514 1.63360 1.83516 -0.04259 0.03498 -0.03913 -719.93189 1107.73687 -1501.32168 0.00463 0.00000 0.00000 0.00000 - C 4.52218 2.54973 2.57419 -0.05881 0.06088 -0.00915 103.48230 282.84312 -523.64871 -0.00335 0.00000 0.00000 0.00000 - C 3.69569 -0.02134 -0.07363 0.00219 -0.02885 0.07488 -910.38600 954.65300 -522.42105 -0.02770 0.00000 0.00000 0.00000 - C 4.64733 0.88910 0.93987 -0.11753 0.00924 -0.04849 -1123.54346 -586.81346 1764.08224 0.00366 0.00000 0.00000 0.00000 -16 -time= 153.000 (fs) Energy= -92.25301 (Hartree) Temperature= 1675.917 (Given Temp.= 946.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12201 3.59657 3.47487 0.02980 -0.01009 0.09989 1078.43438 -1264.50011 2612.64135 0.01379 0.00000 0.00000 0.00000 - C 0.83011 4.49580 4.39408 -0.04575 -0.00414 -0.01806 -12.87463 355.57516 -878.12946 -0.00914 0.00000 0.00000 0.00000 - C -0.03832 1.80536 1.85628 0.01845 -0.01414 0.00477 -961.81567 321.20623 -1293.48887 -0.00706 0.00000 0.00000 0.00000 - C 0.84264 2.73198 2.75046 0.00014 0.02063 -0.09061 -109.91504 2.11100 217.81383 -0.01051 0.00000 0.00000 0.00000 - C 1.66563 -0.04811 1.61959 0.04454 0.02916 0.07220 252.79801 -367.37215 1236.74471 -0.00039 0.00000 0.00000 0.00000 - C 2.52222 0.91095 2.72606 0.02447 -0.01153 -0.09619 2710.16706 -1708.37240 -96.84216 -0.01369 0.00000 0.00000 0.00000 - C 1.77085 1.89532 3.59705 0.00629 -0.05745 0.03076 -32.26387 38.01660 -995.76162 0.01226 0.00000 0.00000 0.00000 - C 2.65016 2.66774 4.46743 0.05563 0.04279 -0.03355 667.65315 -985.35776 1583.44565 0.02653 0.00000 0.00000 0.00000 - C 1.77369 1.77978 -0.05592 0.03153 -0.01290 0.08936 -612.71373 -764.80480 -86.31108 0.00775 0.00000 0.00000 0.00000 - C 2.70567 2.63437 0.88164 -0.01483 0.01922 0.00366 -817.92119 2287.29515 -621.83198 -0.01037 0.00000 0.00000 0.00000 - C 1.83080 3.62762 1.81126 0.04821 -0.09581 0.06394 1601.09458 1195.93839 -74.17396 0.00480 0.00000 0.00000 0.00000 - C 2.71330 4.43102 2.81025 -0.00288 0.02484 -0.10839 -254.37977 -1160.76567 -740.00930 0.00654 0.00000 0.00000 0.00000 - C 3.61628 1.64598 1.81872 -0.03608 0.02924 -0.02634 -886.04074 1238.19129 -1644.00547 0.00748 0.00000 0.00000 0.00000 - C 4.52079 2.55502 2.56864 -0.06364 0.05538 -0.00424 -139.29652 529.74101 -554.97863 -0.00160 0.00000 0.00000 0.00000 - C 3.68679 -0.01310 -0.07571 0.01163 -0.04275 0.08389 -890.19386 824.66283 -208.44271 -0.02749 0.00000 0.00000 0.00000 - C 4.63140 0.88368 0.95530 -0.10759 0.02697 -0.07086 -1592.73217 -541.56477 1543.32970 0.00112 0.00000 0.00000 0.00000 -16 -time= 154.000 (fs) Energy= -92.26757 (Hartree) Temperature= 1821.292 (Given Temp.= 945.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11017 3.58371 3.50469 0.02826 0.00641 0.06755 1184.06241 -1286.18098 2982.02027 0.01472 0.00000 0.00000 0.00000 - C 0.82810 4.49914 4.38469 -0.03932 -0.01470 0.00158 -200.36036 333.23583 -938.70988 -0.01174 0.00000 0.00000 0.00000 - C -0.04703 1.80794 1.84374 0.02878 -0.01849 0.01422 -871.23318 258.39745 -1253.99785 -0.00570 0.00000 0.00000 0.00000 - C 0.84156 2.73285 2.74889 0.00654 0.01481 -0.08389 -107.63315 86.86528 -157.32980 -0.01091 0.00000 0.00000 0.00000 - C 1.66995 -0.05052 1.63473 0.05104 0.03340 0.06271 431.66171 -241.92451 1513.77185 -0.00194 0.00000 0.00000 0.00000 - C 2.54991 0.89366 2.72116 0.00690 0.00056 -0.08677 2768.68285 -1729.13620 -490.04697 -0.01201 0.00000 0.00000 0.00000 - C 1.77079 1.89334 3.58851 0.01213 -0.06670 0.03945 -5.92424 -198.11125 -854.23104 0.01071 0.00000 0.00000 0.00000 - C 2.65901 2.65979 4.48164 0.03507 0.05010 -0.05273 885.57655 -794.43157 1421.26536 0.02782 0.00000 0.00000 0.00000 - C 1.76895 1.77173 -0.05311 0.03017 -0.00119 0.07083 -473.85444 -805.76483 281.57510 0.00224 0.00000 0.00000 0.00000 - C 2.69701 2.65768 0.87566 -0.01359 -0.00249 0.01401 -866.11813 2330.95656 -597.27542 -0.00749 0.00000 0.00000 0.00000 - C 1.84854 3.63546 1.81315 0.02188 -0.09728 0.05776 1774.16544 784.53050 189.24396 0.00285 0.00000 0.00000 0.00000 - C 2.71068 4.42061 2.79851 -0.00062 0.03934 -0.09791 -262.23612 -1040.76594 -1173.30065 0.00790 0.00000 0.00000 0.00000 - C 3.60608 1.65937 1.80145 -0.03011 0.02402 -0.01386 -1020.36356 1339.15905 -1726.72657 0.01016 0.00000 0.00000 0.00000 - C 4.51681 2.56251 2.56300 -0.06448 0.04703 0.00430 -398.20743 748.91628 -563.87165 0.00048 0.00000 0.00000 0.00000 - C 3.67850 -0.00673 -0.07432 0.01749 -0.05264 0.08834 -828.71313 636.66550 138.89761 -0.02660 0.00000 0.00000 0.00000 - C 4.61131 0.87946 0.96759 -0.09016 0.03738 -0.08588 -2009.50523 -422.41118 1228.71569 -0.00050 0.00000 0.00000 0.00000 -16 -time= 155.000 (fs) Energy= -92.27899 (Hartree) Temperature= 1922.884 (Given Temp.= 944.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09740 3.57136 3.53670 0.02638 0.02395 0.02779 1276.75702 -1234.83426 3200.75523 0.01642 0.00000 0.00000 0.00000 - C 0.82453 4.50180 4.37555 -0.03015 -0.02402 0.02407 -357.45898 266.68385 -913.92345 -0.01357 0.00000 0.00000 0.00000 - C -0.05440 1.80972 1.83202 0.03840 -0.02190 0.02102 -736.48378 177.77583 -1171.33400 -0.00411 0.00000 0.00000 0.00000 - C 0.84077 2.73431 2.74391 0.01449 0.00665 -0.07048 -78.77545 145.94915 -497.67840 -0.01242 0.00000 0.00000 0.00000 - C 1.67627 -0.05153 1.65214 0.05603 0.03742 0.05049 632.26798 -100.35113 1741.18604 -0.00285 0.00000 0.00000 0.00000 - C 2.57734 0.87673 2.71280 -0.00978 0.01107 -0.07204 2743.14142 -1693.16301 -835.70381 -0.01149 0.00000 0.00000 0.00000 - C 1.77123 1.88867 3.58175 0.01543 -0.07134 0.04230 43.86084 -467.23899 -676.05484 0.00887 0.00000 0.00000 0.00000 - C 2.66913 2.65406 4.49342 0.01365 0.05544 -0.06861 1011.98195 -573.76193 1177.83867 0.02810 0.00000 0.00000 0.00000 - C 1.76554 1.76378 -0.04744 0.02654 0.01116 0.04699 -341.09865 -794.86933 566.17862 -0.00267 0.00000 0.00000 0.00000 - C 2.68796 2.68043 0.87038 -0.01279 -0.02632 0.02641 -904.92190 2275.61403 -528.24634 -0.00561 0.00000 0.00000 0.00000 - C 1.86683 3.63917 1.81738 -0.01017 -0.09239 0.04384 1829.27547 371.09108 422.11557 0.00067 0.00000 0.00000 0.00000 - C 2.70808 4.41202 2.78300 0.00547 0.05068 -0.07958 -259.67157 -859.37416 -1551.32069 0.01034 0.00000 0.00000 0.00000 - C 3.59484 1.67349 1.78395 -0.02489 0.01977 -0.00231 -1123.80351 1411.61800 -1749.86544 0.01227 0.00000 0.00000 0.00000 - C 4.51026 2.57178 2.55765 -0.06163 0.03667 0.01540 -654.49084 927.02497 -535.21824 0.00228 0.00000 0.00000 0.00000 - C 3.67109 -0.00264 -0.06934 0.01911 -0.05800 0.08762 -740.98213 408.87695 497.95769 -0.02534 0.00000 0.00000 0.00000 - C 4.58791 0.87685 0.97612 -0.06624 0.04118 -0.09384 -2339.59787 -261.04105 853.31340 -0.00089 0.00000 0.00000 0.00000 -16 -time= 156.000 (fs) Energy= -92.28522 (Hartree) Temperature= 1947.920 (Given Temp.= 943.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08386 3.56028 3.56908 0.02433 0.03987 -0.01579 1354.15481 -1107.56113 3238.26580 0.01813 0.00000 0.00000 0.00000 - C 0.81981 4.50343 4.36762 -0.01858 -0.03072 0.04737 -472.08951 162.21564 -793.56937 -0.01429 0.00000 0.00000 0.00000 - C -0.06002 1.81056 1.82145 0.04639 -0.02384 0.02478 -562.01170 84.06560 -1057.30428 -0.00253 0.00000 0.00000 0.00000 - C 0.84060 2.73601 2.73618 0.02350 -0.00324 -0.05217 -17.65987 169.62295 -773.52901 -0.01438 0.00000 0.00000 0.00000 - C 1.68473 -0.05098 1.67121 0.05870 0.04051 0.03626 846.13163 54.90404 1906.21682 -0.00272 0.00000 0.00000 0.00000 - C 2.60372 0.86066 2.70171 -0.02432 0.01977 -0.05321 2637.89265 -1607.61381 -1109.85692 -0.01126 0.00000 0.00000 0.00000 - C 1.77229 1.88120 3.57688 0.01594 -0.07160 0.03977 105.87387 -747.54665 -486.89527 0.00694 0.00000 0.00000 0.00000 - C 2.67957 2.65072 4.50211 -0.00681 0.05795 -0.07981 1043.68839 -333.62339 869.73862 0.02714 0.00000 0.00000 0.00000 - C 1.76330 1.75647 -0.04000 0.02116 0.02263 0.02080 -224.52894 -730.36262 744.90809 -0.00682 0.00000 0.00000 0.00000 - C 2.67861 2.70157 0.86631 -0.01208 -0.05059 0.03936 -935.56050 2113.86823 -407.51790 -0.00460 0.00000 0.00000 0.00000 - C 1.88427 3.63902 1.82329 -0.04512 -0.08333 0.02494 1744.19629 -15.20736 591.38373 -0.00123 0.00000 0.00000 0.00000 - C 2.70577 4.40570 2.76461 0.01483 0.05885 -0.05458 -231.09191 -631.87631 -1839.24965 0.01332 0.00000 0.00000 0.00000 - C 3.58285 1.68807 1.76678 -0.02051 0.01640 0.00803 -1198.68176 1458.75983 -1717.39252 0.01319 0.00000 0.00000 0.00000 - C 4.50136 2.58233 2.55306 -0.05556 0.02537 0.02761 -890.64636 1054.74970 -459.32756 0.00339 0.00000 0.00000 0.00000 - C 3.66464 -0.00102 -0.06090 0.01664 -0.05873 0.08159 -645.23407 162.19610 844.28771 -0.02388 0.00000 0.00000 0.00000 - C 4.56237 0.87598 0.98062 -0.03847 0.04026 -0.09603 -2554.43304 -86.59082 449.84172 -0.00042 0.00000 0.00000 0.00000 -16 -time= 157.000 (fs) Energy= -92.28583 (Hartree) Temperature= 1881.739 (Given Temp.= 942.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06971 3.55115 3.59990 0.02154 0.05169 -0.05834 1414.96782 -913.57887 3082.48531 0.01900 0.00000 0.00000 0.00000 - C 0.81446 4.50375 4.36184 -0.00484 -0.03369 0.06932 -534.45885 32.49715 -577.76044 -0.01396 0.00000 0.00000 0.00000 - C -0.06359 1.81041 1.81219 0.05192 -0.02364 0.02530 -357.03600 -15.36553 -926.09306 -0.00082 0.00000 0.00000 0.00000 - C 0.84138 2.73752 2.72654 0.03285 -0.01392 -0.03125 78.63356 151.71936 -963.98888 -0.01657 0.00000 0.00000 0.00000 - C 1.69535 -0.04879 1.69121 0.05835 0.04186 0.02087 1061.43559 218.57920 2000.32813 -0.00166 0.00000 0.00000 0.00000 - C 2.62836 0.84584 2.68876 -0.03598 0.02728 -0.03179 2464.07125 -1481.40761 -1295.05379 -0.01059 0.00000 0.00000 0.00000 - C 1.77397 1.87102 3.57378 0.01412 -0.06807 0.03292 167.85521 -1018.09901 -310.74838 0.00548 0.00000 0.00000 0.00000 - C 2.68943 2.64984 4.50731 -0.02483 0.05685 -0.08544 986.36639 -87.85506 520.08654 0.02482 0.00000 0.00000 0.00000 - C 1.76198 1.75030 -0.03191 0.01462 0.03204 -0.00472 -131.93851 -617.33273 808.86941 -0.01001 0.00000 0.00000 0.00000 - C 2.66902 2.72005 0.86395 -0.01102 -0.07258 0.05035 -958.31046 1847.92625 -235.25034 -0.00380 0.00000 0.00000 0.00000 - C 1.89938 3.63548 1.83005 -0.07935 -0.07211 0.00455 1510.88705 -354.30809 676.56823 -0.00230 0.00000 0.00000 0.00000 - C 2.70413 4.40196 2.74451 0.02573 0.06395 -0.02519 -164.12435 -373.98842 -2009.35222 0.01601 0.00000 0.00000 0.00000 - C 3.57037 1.70292 1.75042 -0.01691 0.01362 0.01673 -1248.36698 1484.41410 -1635.75352 0.01260 0.00000 0.00000 0.00000 - C 4.49044 2.59361 2.54972 -0.04665 0.01435 0.03932 -1091.90167 1128.40376 -333.52055 0.00386 0.00000 0.00000 0.00000 - C 3.65905 -0.00184 -0.04937 0.01098 -0.05534 0.07064 -559.16513 -81.67831 1153.22776 -0.02245 0.00000 0.00000 0.00000 - C 4.53598 0.87678 0.98108 -0.00984 0.03683 -0.09371 -2638.91492 80.07382 45.95581 0.00038 0.00000 0.00000 0.00000 -16 -time= 158.000 (fs) Energy= -92.28236 (Hartree) Temperature= 1739.092 (Given Temp.= 941.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05515 3.54441 3.62736 0.01674 0.05742 -0.09565 1456.40544 -673.41279 2745.12251 0.01861 0.00000 0.00000 0.00000 - C 0.80909 4.50270 4.35907 0.01058 -0.03246 0.08779 -536.94917 -105.38131 -276.92950 -0.01263 0.00000 0.00000 0.00000 - C -0.06493 1.80930 1.80426 0.05438 -0.02100 0.02271 -134.43645 -110.78443 -792.99978 0.00100 0.00000 0.00000 0.00000 - C 0.84348 2.73843 2.71594 0.04166 -0.02448 -0.01007 209.53724 90.38278 -1059.64887 -0.01830 0.00000 0.00000 0.00000 - C 1.70799 -0.04497 1.71141 0.05419 0.04068 0.00516 1264.10077 381.96229 2020.33118 0.00020 0.00000 0.00000 0.00000 - C 2.65074 0.83262 2.67493 -0.04442 0.03442 -0.00943 2237.47525 -1322.08090 -1382.16293 -0.01009 0.00000 0.00000 0.00000 - C 1.77616 1.85840 3.57211 0.01092 -0.06159 0.02323 219.66031 -1261.63996 -166.65150 0.00476 0.00000 0.00000 0.00000 - C 2.69796 2.65131 4.50887 -0.03916 0.05174 -0.08518 853.14834 146.45974 155.76545 0.02127 0.00000 0.00000 0.00000 - C 1.76129 1.74563 -0.02427 0.00734 0.03863 -0.02705 -68.35404 -466.73036 763.51545 -0.01215 0.00000 0.00000 0.00000 - C 2.65930 2.73498 0.86373 -0.00887 -0.08974 0.05694 -972.16257 1492.90018 -22.70366 -0.00281 0.00000 0.00000 0.00000 - C 1.91077 3.62912 1.83679 -0.10892 -0.05984 -0.01397 1138.86679 -635.87448 673.22041 -0.00249 0.00000 0.00000 0.00000 - C 2.70359 4.40094 2.72405 0.03572 0.06575 0.00526 -54.30372 -101.49192 -2046.40241 0.01762 0.00000 0.00000 0.00000 - C 3.55760 1.71784 1.73528 -0.01411 0.01111 0.02345 -1276.76521 1491.78345 -1514.43207 0.01127 0.00000 0.00000 0.00000 - C 4.47798 2.60512 2.54809 -0.03542 0.00447 0.04937 -1246.35063 1150.30742 -162.62535 0.00363 0.00000 0.00000 0.00000 - C 3.65408 -0.00488 -0.03534 0.00332 -0.04872 0.05538 -496.50451 -303.90473 1403.18712 -0.02088 0.00000 0.00000 0.00000 - C 4.51005 0.87906 0.97772 0.01674 0.03246 -0.08786 -2593.36785 227.50502 -336.58605 0.00096 0.00000 0.00000 0.00000 -16 -time= 159.000 (fs) Energy= -92.27764 (Hartree) Temperature= 1558.847 (Given Temp.= 940.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04043 3.54026 3.64993 0.00949 0.05625 -0.12418 1471.68425 -415.71236 2257.79685 0.01690 0.00000 0.00000 0.00000 - C 0.80435 4.50037 4.35996 0.02717 -0.02730 0.10095 -474.81414 -233.07026 89.46536 -0.01047 0.00000 0.00000 0.00000 - C -0.06402 1.80738 1.79754 0.05375 -0.01583 0.01774 91.02970 -191.75692 -672.21372 0.00253 0.00000 0.00000 0.00000 - C 0.84719 2.73831 2.70532 0.04893 -0.03415 0.00933 370.96599 -11.98134 -1062.35996 -0.01893 0.00000 0.00000 0.00000 - C 1.72237 -0.03964 1.73110 0.04576 0.03686 -0.00992 1438.34864 533.65109 1968.42605 0.00234 0.00000 0.00000 0.00000 - C 2.67050 0.82128 2.66123 -0.04924 0.04158 0.01228 1976.30593 -1134.38548 -1370.64691 -0.01008 0.00000 0.00000 0.00000 - C 1.77872 1.84374 3.57145 0.00727 -0.05303 0.01201 255.89473 -1465.91682 -66.35948 0.00443 0.00000 0.00000 0.00000 - C 2.70460 2.65482 4.50692 -0.04923 0.04274 -0.07926 663.23100 351.53938 -195.68875 0.01737 0.00000 0.00000 0.00000 - C 1.76093 1.74271 -0.01801 -0.00019 0.04214 -0.04434 -36.28641 -292.79532 626.13977 -0.01340 0.00000 0.00000 0.00000 - C 2.64957 2.74573 0.86582 -0.00513 -0.10035 0.05755 -973.29188 1075.00304 209.28332 -0.00142 0.00000 0.00000 0.00000 - C 1.91733 3.62056 1.84271 -0.13071 -0.04657 -0.02797 655.41344 -855.60112 592.22123 -0.00223 0.00000 0.00000 0.00000 - C 2.70451 4.40264 2.70454 0.04219 0.06372 0.03312 92.51023 169.40146 -1951.28308 0.01773 0.00000 0.00000 0.00000 - C 3.54472 1.73267 1.72163 -0.01185 0.00847 0.02832 -1288.19321 1483.41571 -1364.65702 0.00986 0.00000 0.00000 0.00000 - C 4.46452 2.61639 2.54853 -0.02236 -0.00365 0.05697 -1345.42104 1127.29021 43.65640 0.00280 0.00000 0.00000 0.00000 - C 3.64943 -0.00978 -0.01956 -0.00486 -0.03956 0.03693 -465.29239 -490.45320 1577.42275 -0.01897 0.00000 0.00000 0.00000 - C 4.48572 0.88257 0.97090 0.03924 0.02793 -0.07913 -2432.08485 351.37192 -681.20279 0.00156 0.00000 0.00000 0.00000 -16 -time= 160.000 (fs) Energy= -92.27456 (Hartree) Temperature= 1386.935 (Given Temp.= 939.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02590 3.53854 3.66660 0.00014 0.04889 -0.14195 1452.96041 -171.34258 1666.58077 0.01427 0.00000 0.00000 0.00000 - C 0.80088 4.49702 4.36492 0.04384 -0.01943 0.10757 -346.30443 -334.52251 495.18000 -0.00806 0.00000 0.00000 0.00000 - C -0.06097 1.80490 1.79179 0.05045 -0.00862 0.01142 305.34723 -248.29437 -574.29138 0.00364 0.00000 0.00000 0.00000 - C 0.85274 2.73681 2.69549 0.05365 -0.04237 0.02556 554.87599 -149.76838 -983.38506 -0.01846 0.00000 0.00000 0.00000 - C 1.73805 -0.03301 1.74961 0.03329 0.03055 -0.02353 1567.99598 662.58224 1851.69515 0.00448 0.00000 0.00000 0.00000 - C 2.68750 0.81206 2.64855 -0.05019 0.04846 0.03165 1699.91122 -921.59315 -1267.75996 -0.01017 0.00000 0.00000 0.00000 - C 1.78148 1.82750 3.57129 0.00386 -0.04299 0.00060 275.37680 -1623.81511 -15.17877 0.00431 0.00000 0.00000 0.00000 - C 2.70897 2.65993 4.50182 -0.05504 0.03061 -0.06842 437.84326 511.36218 -509.52307 0.01387 0.00000 0.00000 0.00000 - C 1.76057 1.74160 -0.01379 -0.00733 0.04286 -0.05554 -35.70068 -110.39454 421.95925 -0.01390 0.00000 0.00000 0.00000 - C 2.64000 2.75200 0.87016 0.00018 -0.10401 0.05182 -956.35662 626.60239 434.37553 0.00010 0.00000 0.00000 0.00000 - C 1.91833 3.61045 1.84727 -0.14280 -0.03182 -0.03619 99.96852 -1011.00236 455.73089 -0.00166 0.00000 0.00000 0.00000 - C 2.70711 4.40685 2.68713 0.04320 0.05730 0.05545 259.90915 421.37218 -1741.34365 0.01632 0.00000 0.00000 0.00000 - C 3.53186 1.74727 1.70966 -0.00943 0.00519 0.03196 -1286.27822 1460.37001 -1196.97879 0.00854 0.00000 0.00000 0.00000 - C 4.45068 2.62708 2.55126 -0.00826 -0.00999 0.06159 -1383.90730 1068.92405 272.81884 0.00161 0.00000 0.00000 0.00000 - C 3.64476 -0.01610 -0.00290 -0.01230 -0.02857 0.01639 -467.00773 -631.62577 1665.81013 -0.01699 0.00000 0.00000 0.00000 - C 4.46394 0.88708 0.96115 0.05659 0.02342 -0.06774 -2178.63358 451.14570 -975.68989 0.00210 0.00000 0.00000 0.00000 -16 -time= 161.000 (fs) Energy= -92.27491 (Hartree) Temperature= 1257.327 (Given Temp.= 938.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01196 3.53888 3.67683 -0.01024 0.03731 -0.14886 1394.22539 33.78899 1023.46278 0.01108 0.00000 0.00000 0.00000 - C 0.79934 4.49303 4.37402 0.05923 -0.01052 0.10694 -154.57824 -399.41811 910.46990 -0.00541 0.00000 0.00000 0.00000 - C -0.05599 1.80217 1.78675 0.04534 0.00003 0.00512 497.26854 -272.93321 -504.75623 0.00432 0.00000 0.00000 0.00000 - C 0.86023 2.73366 2.68709 0.05509 -0.04871 0.03780 749.53526 -315.12857 -839.86411 -0.01695 0.00000 0.00000 0.00000 - C 1.75444 -0.02542 1.76642 0.01748 0.02224 -0.03498 1638.83937 759.39083 1680.64498 0.00609 0.00000 0.00000 0.00000 - C 2.70177 0.80519 2.63767 -0.04782 0.05482 0.04743 1427.26171 -687.55185 -1087.96037 -0.01012 0.00000 0.00000 0.00000 - C 1.78427 1.81019 3.57117 0.00134 -0.03185 -0.01013 279.80467 -1731.50346 -12.30704 0.00410 0.00000 0.00000 0.00000 - C 2.71095 2.66608 4.49416 -0.05697 0.01639 -0.05391 197.09179 614.60418 -765.99631 0.01124 0.00000 0.00000 0.00000 - C 1.75993 1.74228 -0.01199 -0.01348 0.04123 -0.06042 -63.90378 67.81499 179.63271 -0.01375 0.00000 0.00000 0.00000 - C 2.63084 2.75380 0.87643 0.00605 -0.10116 0.04050 -916.53467 179.88378 626.33732 0.00164 0.00000 0.00000 0.00000 - C 1.91350 3.59947 1.85017 -0.14455 -0.01544 -0.03886 -482.43011 -1098.47687 290.38997 -0.00095 0.00000 0.00000 0.00000 - C 2.71135 4.41322 2.67267 0.03809 0.04652 0.07066 424.30921 636.38949 -1445.85015 0.01362 0.00000 0.00000 0.00000 - C 3.51914 1.76149 1.69947 -0.00602 0.00094 0.03501 -1271.92131 1421.89372 -1018.83078 0.00707 0.00000 0.00000 0.00000 - C 4.43707 2.63693 2.55637 0.00590 -0.01448 0.06311 -1360.81202 984.95609 510.96152 0.00022 0.00000 0.00000 0.00000 - C 3.63978 -0.02331 0.01374 -0.01811 -0.01609 -0.00477 -497.70132 -721.40855 1664.02678 -0.01472 0.00000 0.00000 0.00000 - C 4.44533 0.89236 0.94904 0.06819 0.01862 -0.05393 -1860.45449 527.69855 -1210.36096 0.00252 0.00000 0.00000 0.00000 -16 -time= 162.000 (fs) Energy= -92.27899 (Hartree) Temperature= 1182.142 (Given Temp.= 937.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00098 3.54072 3.68061 -0.01984 0.02408 -0.14571 1293.96544 183.40383 377.55126 0.00768 0.00000 0.00000 0.00000 - C 0.80025 4.48878 4.38707 0.07190 -0.00256 0.09912 91.78215 -425.08189 1304.61989 -0.00279 0.00000 0.00000 0.00000 - C -0.04939 1.79956 1.78212 0.03929 0.00903 0.00014 659.88627 -261.23338 -462.88992 0.00452 0.00000 0.00000 0.00000 - C 0.86964 2.72867 2.68057 0.05272 -0.05287 0.04575 940.93050 -498.92391 -651.54975 -0.01456 0.00000 0.00000 0.00000 - C 1.77084 -0.01724 1.78110 -0.00031 0.01271 -0.04387 1640.45334 817.34034 1467.87751 0.00697 0.00000 0.00000 0.00000 - C 2.71351 0.80082 2.62917 -0.04313 0.06027 0.05879 1173.51485 -436.58751 -850.21346 -0.00987 0.00000 0.00000 0.00000 - C 1.78701 1.79232 3.57064 0.00000 -0.01999 -0.01944 273.51726 -1787.17533 -52.96486 0.00349 0.00000 0.00000 0.00000 - C 2.71053 2.67263 4.48464 -0.05581 0.00129 -0.03703 -41.66353 655.00936 -951.97568 0.00963 0.00000 0.00000 0.00000 - C 1.75878 1.74460 -0.01272 -0.01800 0.03783 -0.05925 -115.64024 231.86498 -72.65292 -0.01292 0.00000 0.00000 0.00000 - C 2.62231 2.75143 0.88406 0.01109 -0.09267 0.02497 -853.18015 -237.09883 763.59176 0.00321 0.00000 0.00000 0.00000 - C 1.90303 3.58832 1.85138 -0.13655 0.00196 -0.03750 -1046.94740 -1114.49613 120.67103 -0.00016 0.00000 0.00000 0.00000 - C 2.71696 4.42119 2.66168 0.02765 0.03247 0.07870 560.65210 797.80760 -1098.95336 0.00996 0.00000 0.00000 0.00000 - C 3.50671 1.77515 1.69113 -0.00089 -0.00440 0.03810 -1242.42077 1365.64804 -834.26517 0.00541 0.00000 0.00000 0.00000 - C 4.42428 2.64578 2.56381 0.01905 -0.01741 0.06167 -1279.27715 884.74272 744.59034 -0.00122 0.00000 0.00000 0.00000 - C 3.63428 -0.03087 0.02948 -0.02180 -0.00255 -0.02524 -549.83773 -756.00515 1574.20163 -0.01197 0.00000 0.00000 0.00000 - C 4.43028 0.89817 0.93527 0.07387 0.01289 -0.03834 -1505.73494 580.78527 -1377.63831 0.00260 0.00000 0.00000 0.00000 -16 -time= 163.000 (fs) Energy= -92.28590 (Hartree) Temperature= 1153.437 (Given Temp.= 936.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01256 3.54344 3.67832 -0.02702 0.01160 -0.13376 1157.78954 272.83108 -228.41250 0.00426 0.00000 0.00000 0.00000 - C 0.80404 4.48461 4.40355 0.08047 0.00296 0.08453 378.81015 -417.01692 1648.75013 -0.00062 0.00000 0.00000 0.00000 - C -0.04149 1.79743 1.77769 0.03307 0.01737 -0.00249 790.40576 -213.38779 -442.46161 0.00441 0.00000 0.00000 0.00000 - C 0.88078 2.72176 2.67619 0.04619 -0.05456 0.04944 1113.56854 -691.14765 -438.47433 -0.01171 0.00000 0.00000 0.00000 - C 1.78652 -0.00891 1.79336 -0.01816 0.00291 -0.04994 1568.25541 833.27628 1226.55082 0.00745 0.00000 0.00000 0.00000 - C 2.72299 0.79908 2.62341 -0.03737 0.06418 0.06543 948.38389 -173.90616 -575.74698 -0.00920 0.00000 0.00000 0.00000 - C 1.78963 1.77441 3.56935 -0.00002 -0.00784 -0.02683 261.85413 -1790.57066 -129.52650 0.00249 0.00000 0.00000 0.00000 - C 2.70787 2.67895 4.47403 -0.05233 -0.01342 -0.01939 -265.42579 631.81812 -1060.67394 0.00851 0.00000 0.00000 0.00000 - C 1.75695 1.74835 -0.01581 -0.02048 0.03304 -0.05275 -183.22735 374.80536 -309.38806 -0.01151 0.00000 0.00000 0.00000 - C 2.61460 2.74541 0.89238 0.01387 -0.07947 0.00693 -771.12630 -601.67035 831.25655 0.00493 0.00000 0.00000 0.00000 - C 1.88750 3.57774 1.85101 -0.12022 0.01890 -0.03407 -1553.69586 -1058.27159 -36.47319 0.00082 0.00000 0.00000 0.00000 - C 2.72344 4.43014 2.65435 0.01356 0.01695 0.08033 648.37402 894.52914 -733.17854 0.00583 0.00000 0.00000 0.00000 - C 3.49479 1.78804 1.68469 0.00647 -0.01081 0.04155 -1191.94282 1288.59902 -644.20739 0.00346 0.00000 0.00000 0.00000 - C 4.41282 2.65354 2.57343 0.03027 -0.01906 0.05744 -1146.57078 775.93705 961.53166 -0.00256 0.00000 0.00000 0.00000 - C 3.62814 -0.03821 0.04351 -0.02325 0.01157 -0.04372 -613.99345 -733.56152 1403.63536 -0.00860 0.00000 0.00000 0.00000 - C 4.41886 0.90424 0.92054 0.07423 0.00577 -0.02174 -1141.45911 607.73661 -1473.18149 0.00202 0.00000 0.00000 0.00000 -16 -time= 164.000 (fs) Energy= -92.29411 (Hartree) Temperature= 1151.289 (Given Temp.= 935.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02253 3.54652 3.67073 -0.03076 0.00127 -0.11456 997.43367 307.62721 -759.31154 0.00085 0.00000 0.00000 0.00000 - C 0.81092 4.48074 4.42273 0.08403 0.00533 0.06405 687.52219 -386.59102 1917.18366 0.00105 0.00000 0.00000 0.00000 - C -0.03260 1.79609 1.77336 0.02708 0.02399 -0.00212 889.24299 -133.75535 -433.15716 0.00418 0.00000 0.00000 0.00000 - C 0.89329 2.71295 2.67399 0.03570 -0.05367 0.04921 1251.15822 -881.14982 -219.41812 -0.00889 0.00000 0.00000 0.00000 - C 1.80078 -0.00083 1.80306 -0.03430 -0.00628 -0.05286 1425.53507 808.09683 970.05659 0.00753 0.00000 0.00000 0.00000 - C 2.73054 0.80001 2.62055 -0.03177 0.06601 0.06709 755.43876 93.25887 -285.96286 -0.00789 0.00000 0.00000 0.00000 - C 1.79213 1.75698 3.56702 0.00119 0.00419 -0.03190 250.35919 -1742.95146 -232.50100 0.00127 0.00000 0.00000 0.00000 - C 2.70322 2.68444 4.46311 -0.04712 -0.02658 -0.00262 -465.03959 549.53586 -1092.32284 0.00747 0.00000 0.00000 0.00000 - C 1.75437 1.75326 -0.02091 -0.02058 0.02718 -0.04174 -257.74253 491.74911 -509.17862 -0.00975 0.00000 0.00000 0.00000 - C 2.60779 2.73645 0.90060 0.01364 -0.06250 -0.01203 -680.68164 -896.32967 822.19767 0.00670 0.00000 0.00000 0.00000 - C 1.86779 3.56839 1.84928 -0.09766 0.03367 -0.03016 -1970.70320 -934.98595 -172.83637 0.00199 0.00000 0.00000 0.00000 - C 2.73019 4.43937 2.65058 -0.00203 0.00204 0.07663 674.65027 923.40669 -376.17515 0.00172 0.00000 0.00000 0.00000 - C 3.48366 1.79991 1.68021 0.01594 -0.01789 0.04542 -1112.77208 1187.78081 -447.89627 0.00134 0.00000 0.00000 0.00000 - C 4.40308 2.66018 2.58494 0.03879 -0.01944 0.05071 -973.19263 664.48166 1150.90165 -0.00383 0.00000 0.00000 0.00000 - C 3.62134 -0.04475 0.05516 -0.02272 0.02561 -0.05918 -680.62428 -654.29706 1164.44980 -0.00482 0.00000 0.00000 0.00000 - C 4.41096 0.91028 0.90558 0.06993 -0.00282 -0.00510 -790.58441 604.12329 -1496.02945 0.00109 0.00000 0.00000 0.00000 -16 -time= 165.000 (fs) Energy= -92.30196 (Hartree) Temperature= 1152.769 (Given Temp.= 934.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03082 3.54951 3.65885 -0.03090 -0.00662 -0.08996 828.17034 298.80606 -1188.10832 -0.00253 0.00000 0.00000 0.00000 - C 0.82088 4.47726 4.44362 0.08223 0.00498 0.03893 996.14649 -347.60628 2089.04466 0.00235 0.00000 0.00000 0.00000 - C -0.02301 1.79578 1.76914 0.02159 0.02802 0.00135 958.62073 -30.79391 -422.34547 0.00397 0.00000 0.00000 0.00000 - C 0.90668 2.70237 2.67388 0.02190 -0.05009 0.04551 1338.99509 -1058.20484 -10.82460 -0.00627 0.00000 0.00000 0.00000 - C 1.81301 0.00663 1.81019 -0.04712 -0.01427 -0.05227 1222.58209 746.12353 712.35749 0.00705 0.00000 0.00000 0.00000 - C 2.73647 0.80357 2.62053 -0.02717 0.06521 0.06392 593.02812 355.77279 -2.14544 -0.00601 0.00000 0.00000 0.00000 - C 1.79457 1.74051 3.56351 0.00346 0.01567 -0.03424 244.00550 -1647.20589 -351.10176 0.00002 0.00000 0.00000 0.00000 - C 2.69688 2.68862 4.45257 -0.04061 -0.03721 0.01199 -634.26460 417.22658 -1053.69302 0.00623 0.00000 0.00000 0.00000 - C 1.75108 1.75906 -0.02746 -0.01815 0.02037 -0.02728 -329.10005 579.31657 -655.02856 -0.00797 0.00000 0.00000 0.00000 - C 2.60184 2.72536 0.90796 0.01031 -0.04275 -0.03039 -594.58429 -1108.35429 736.17253 0.00867 0.00000 0.00000 0.00000 - C 1.84503 3.56082 1.84641 -0.07123 0.04495 -0.02677 -2276.02644 -756.64300 -287.11343 0.00301 0.00000 0.00000 0.00000 - C 2.73655 4.44827 2.65009 -0.01725 -0.01056 0.06871 636.07151 889.82515 -49.70386 -0.00192 0.00000 0.00000 0.00000 - C 3.47369 1.81053 1.67777 0.02692 -0.02515 0.04940 -997.83879 1061.73865 -244.31432 -0.00090 0.00000 0.00000 0.00000 - C 4.39536 2.66574 2.59797 0.04410 -0.01865 0.04183 -772.23970 555.84762 1303.55728 -0.00482 0.00000 0.00000 0.00000 - C 3.61392 -0.04996 0.06388 -0.02080 0.03872 -0.07079 -741.48727 -521.21558 872.39627 -0.00100 0.00000 0.00000 0.00000 - C 4.40624 0.91594 0.89108 0.06188 -0.01243 0.01054 -472.07873 565.36687 -1449.14945 0.00011 0.00000 0.00000 0.00000 -16 -time= 166.000 (fs) Energy= -92.30817 (Hartree) Temperature= 1138.605 (Given Temp.= 933.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03747 3.55209 3.64388 -0.02801 -0.01253 -0.06209 665.35773 258.21713 -1496.72614 -0.00546 0.00000 0.00000 0.00000 - C 0.83370 4.47415 4.46511 0.07530 0.00299 0.01135 1282.51835 -311.50107 2149.71048 0.00299 0.00000 0.00000 0.00000 - C -0.01299 1.79662 1.76516 0.01661 0.02892 0.00744 1001.78082 83.76323 -397.52207 0.00381 0.00000 0.00000 0.00000 - C 0.92034 2.69025 2.67562 0.00592 -0.04368 0.03881 1365.84617 -1211.72301 173.38975 -0.00398 0.00000 0.00000 0.00000 - C 1.82277 0.01317 1.81487 -0.05552 -0.02065 -0.04815 976.02237 653.99593 468.22585 0.00600 0.00000 0.00000 0.00000 - C 2.74104 0.80960 2.62309 -0.02387 0.06143 0.05625 456.13460 602.67451 255.99610 -0.00377 0.00000 0.00000 0.00000 - C 1.79704 1.72543 3.55878 0.00633 0.02598 -0.03358 246.92135 -1507.92246 -473.30312 -0.00123 0.00000 0.00000 0.00000 - C 2.68919 2.69109 4.44301 -0.03296 -0.04459 0.02344 -768.79289 247.63644 -956.75470 0.00463 0.00000 0.00000 0.00000 - C 1.74721 1.76540 -0.03481 -0.01328 0.01277 -0.01049 -387.01284 634.78980 -735.08738 -0.00606 0.00000 0.00000 0.00000 - C 2.59659 2.71306 0.91375 0.00470 -0.02149 -0.04676 -525.26022 -1229.88829 579.33022 0.01073 0.00000 0.00000 0.00000 - C 1.82044 3.55542 1.84259 -0.04302 0.05182 -0.02415 -2458.45840 -540.22016 -382.11845 0.00394 0.00000 0.00000 0.00000 - C 2.74192 4.45633 2.65239 -0.03074 -0.01981 0.05746 537.23345 806.03683 229.99425 -0.00483 0.00000 0.00000 0.00000 - C 3.46526 1.81964 1.67743 0.03836 -0.03168 0.05304 -842.83536 911.09286 -33.62235 -0.00299 0.00000 0.00000 0.00000 - C 4.38978 2.67029 2.61210 0.04617 -0.01668 0.03091 -558.24999 454.81491 1412.21036 -0.00547 0.00000 0.00000 0.00000 - C 3.60601 -0.05337 0.06934 -0.01833 0.04972 -0.07797 -791.06525 -340.79310 546.06210 0.00268 0.00000 0.00000 0.00000 - C 4.40423 0.92083 0.87769 0.05112 -0.02220 0.02437 -200.13989 489.02646 -1339.78488 -0.00099 0.00000 0.00000 0.00000 -16 -time= 167.000 (fs) Energy= -92.31200 (Hartree) Temperature= 1097.408 (Given Temp.= 932.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04268 3.55404 3.62711 -0.02315 -0.01717 -0.03318 521.27852 195.39395 -1676.98166 -0.00791 0.00000 0.00000 0.00000 - C 0.84897 4.47130 4.48606 0.06410 0.00070 -0.01630 1526.53377 -284.84386 2094.49242 0.00310 0.00000 0.00000 0.00000 - C -0.00277 1.79858 1.76168 0.01213 0.02642 0.01532 1022.03044 196.49192 -348.77663 0.00366 0.00000 0.00000 0.00000 - C 0.93360 2.67694 2.67884 -0.01079 -0.03441 0.02955 1325.84322 -1331.17919 321.97484 -0.00185 0.00000 0.00000 0.00000 - C 1.82983 0.01857 1.81739 -0.05913 -0.02530 -0.04079 706.29867 539.80075 251.83059 0.00452 0.00000 0.00000 0.00000 - C 2.74442 0.81782 2.62780 -0.02174 0.05456 0.04495 338.63050 822.26477 471.08135 -0.00130 0.00000 0.00000 0.00000 - C 1.79965 1.71211 3.55291 0.00936 0.03470 -0.02967 261.18349 -1332.18229 -586.59709 -0.00251 0.00000 0.00000 0.00000 - C 2.68054 2.69165 4.43484 -0.02420 -0.04824 0.03127 -865.41864 55.89267 -817.09548 0.00268 0.00000 0.00000 0.00000 - C 1.74299 1.77197 -0.04224 -0.00633 0.00469 0.00737 -422.13688 656.41652 -742.83882 -0.00403 0.00000 0.00000 0.00000 - C 2.59178 2.70047 0.91739 -0.00183 -0.00041 -0.06003 -481.29449 -1258.90548 363.32142 0.01251 0.00000 0.00000 0.00000 - C 1.79528 3.55236 1.83798 -0.01488 0.05400 -0.02178 -2516.24235 -305.69675 -461.62201 0.00463 0.00000 0.00000 0.00000 - C 2.74580 4.46321 2.65690 -0.04167 -0.02534 0.04383 388.18556 688.06236 451.19291 -0.00700 0.00000 0.00000 0.00000 - C 3.45878 1.82704 1.67925 0.04898 -0.03671 0.05568 -648.01506 740.27737 182.14228 -0.00467 0.00000 0.00000 0.00000 - C 4.38633 2.67395 2.62680 0.04520 -0.01368 0.01856 -345.30125 365.99136 1470.63201 -0.00575 0.00000 0.00000 0.00000 - C 3.59774 -0.05461 0.07140 -0.01602 0.05769 -0.08035 -827.54701 -124.11481 205.61126 0.00607 0.00000 0.00000 0.00000 - C 4.40439 0.92459 0.86590 0.03889 -0.03110 0.03562 15.97152 376.33072 -1178.36740 -0.00217 0.00000 0.00000 0.00000 -16 -time= 168.000 (fs) Energy= -92.31339 (Hartree) Temperature= 1027.245 (Given Temp.= 931.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04671 3.55521 3.60980 -0.01754 -0.02119 -0.00548 403.26081 116.67016 -1730.92067 -0.00951 0.00000 0.00000 0.00000 - C 0.86610 4.46861 4.50535 0.04975 -0.00091 -0.04188 1712.69834 -268.54001 1928.77835 0.00283 0.00000 0.00000 0.00000 - C 0.00745 1.80152 1.75897 0.00804 0.02079 0.02380 1022.52957 293.66469 -270.33702 0.00382 0.00000 0.00000 0.00000 - C 0.94579 2.66287 2.68310 -0.02675 -0.02244 0.01829 1219.33449 -1406.64655 425.87386 0.00014 0.00000 0.00000 0.00000 - C 1.83417 0.02269 1.81814 -0.05816 -0.02844 -0.03097 434.22780 411.83995 75.18914 0.00290 0.00000 0.00000 0.00000 - C 2.74677 0.82785 2.63410 -0.02028 0.04492 0.03104 235.00948 1003.13814 630.01882 0.00112 0.00000 0.00000 0.00000 - C 1.80252 1.70082 3.54613 0.01184 0.04145 -0.02258 286.76158 -1128.71091 -678.39278 -0.00384 0.00000 0.00000 0.00000 - C 2.67132 2.69024 4.42832 -0.01446 -0.04821 0.03550 -921.52231 -141.58517 -651.90985 0.00038 0.00000 0.00000 0.00000 - C 1.73871 1.77841 -0.04901 0.00207 -0.00359 0.02500 -427.27380 643.93487 -677.68503 -0.00202 0.00000 0.00000 0.00000 - C 2.58712 2.68847 0.91842 -0.00754 0.01889 -0.06921 -465.43478 -1200.61945 103.71075 0.01389 0.00000 0.00000 0.00000 - C 1.77072 3.55163 1.83270 0.01115 0.05173 -0.01930 -2456.01610 -73.28281 -527.50284 0.00466 0.00000 0.00000 0.00000 - C 2.74782 4.46874 2.66296 -0.04980 -0.02738 0.02857 201.75896 552.86016 606.54126 -0.00829 0.00000 0.00000 0.00000 - C 3.45459 1.83261 1.68323 0.05739 -0.03936 0.05648 -419.16517 556.72528 398.14825 -0.00595 0.00000 0.00000 0.00000 - C 4.38486 2.67688 2.64156 0.04168 -0.00979 0.00502 -146.14194 293.21547 1475.40015 -0.00571 0.00000 0.00000 0.00000 - C 3.58921 -0.05347 0.07011 -0.01446 0.06184 -0.07802 -852.45270 114.55692 -128.48626 0.00888 0.00000 0.00000 0.00000 - C 4.40612 0.92692 0.85612 0.02629 -0.03809 0.04383 172.42579 232.77929 -978.42612 -0.00331 0.00000 0.00000 0.00000 -16 -time= 169.000 (fs) Energy= -92.31282 (Hartree) Temperature= 934.697 (Given Temp.= 930.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04985 3.55547 3.59311 -0.01221 -0.02458 0.01939 313.30246 25.50247 -1669.85615 -0.01052 0.00000 0.00000 0.00000 - C 0.88441 4.46602 4.52202 0.03310 -0.00103 -0.06368 1831.29919 -259.34447 1667.04253 0.00242 0.00000 0.00000 0.00000 - C 0.01751 1.80515 1.75736 0.00424 0.01256 0.03156 1006.00342 363.37240 -161.33064 0.00413 0.00000 0.00000 0.00000 - C 0.95632 2.64857 2.68789 -0.04070 -0.00832 0.00585 1052.98806 -1429.62460 479.18656 0.00197 0.00000 0.00000 0.00000 - C 1.83596 0.02546 1.81761 -0.05331 -0.03044 -0.01962 178.86790 277.23254 -53.42633 0.00145 0.00000 0.00000 0.00000 - C 2.74819 0.83921 2.64135 -0.01870 0.03308 0.01598 142.09218 1136.11925 724.96074 0.00326 0.00000 0.00000 0.00000 - C 1.80573 1.69175 3.53876 0.01322 0.04607 -0.01270 320.94299 -907.25405 -736.90704 -0.00513 0.00000 0.00000 0.00000 - C 2.66197 2.68694 4.42354 -0.00413 -0.04474 0.03653 -935.38555 -329.35474 -477.33716 -0.00217 0.00000 0.00000 0.00000 - C 1.73473 1.78439 -0.05446 0.01110 -0.01153 0.04106 -398.19466 598.43261 -544.25524 0.00015 0.00000 0.00000 0.00000 - C 2.58239 2.67780 0.91662 -0.01087 0.03499 -0.07346 -473.29020 -1066.73399 -180.58382 0.01461 0.00000 0.00000 0.00000 - C 1.74779 3.55302 1.82690 0.03375 0.04568 -0.01649 -2292.76106 138.89930 -580.05189 0.00422 0.00000 0.00000 0.00000 - C 2.74773 4.47290 2.66989 -0.05517 -0.02644 0.01264 -8.70177 415.76129 692.62999 -0.00879 0.00000 0.00000 0.00000 - C 3.45291 1.83632 1.68930 0.06248 -0.03911 0.05467 -167.24532 371.08050 606.87869 -0.00669 0.00000 0.00000 0.00000 - C 4.38516 2.67927 2.65580 0.03619 -0.00537 -0.00877 29.28257 239.54377 1424.72010 -0.00567 0.00000 0.00000 0.00000 - C 3.58052 -0.04988 0.06574 -0.01362 0.06176 -0.07136 -869.61731 358.51849 -437.13366 0.01118 0.00000 0.00000 0.00000 - C 4.40882 0.92760 0.84857 0.01432 -0.04241 0.04886 270.41710 67.84922 -754.53669 -0.00442 0.00000 0.00000 0.00000 -16 -time= 170.000 (fs) Energy= -92.31115 (Hartree) Temperature= 831.520 (Given Temp.= 929.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05234 3.55472 3.57799 -0.00794 -0.02702 0.03999 249.05325 -74.97500 -1511.50166 -0.01116 0.00000 0.00000 0.00000 - C 0.90318 4.46351 4.53531 0.01506 0.00027 -0.08085 1876.97617 -251.10070 1329.89022 0.00206 0.00000 0.00000 0.00000 - C 0.02726 1.80912 1.75710 0.00061 0.00258 0.03750 974.88099 396.54574 -26.35324 0.00434 0.00000 0.00000 0.00000 - C 0.96470 2.63463 2.69268 -0.05175 0.00699 -0.00678 838.23175 -1394.55216 479.64187 0.00361 0.00000 0.00000 0.00000 - C 1.83551 0.02687 1.81630 -0.04554 -0.03161 -0.00787 -44.75414 141.04038 -130.13727 0.00037 0.00000 0.00000 0.00000 - C 2.74879 0.85136 2.64889 -0.01645 0.01966 0.00112 59.87774 1214.96825 754.49949 0.00503 0.00000 0.00000 0.00000 - C 1.80932 1.68497 3.53123 0.01302 0.04854 -0.00061 358.93562 -677.79731 -752.87708 -0.00622 0.00000 0.00000 0.00000 - C 2.65290 2.68200 4.42047 0.00635 -0.03842 0.03503 -907.02337 -494.10779 -307.10904 -0.00475 0.00000 0.00000 0.00000 - C 1.73139 1.78962 -0.05798 0.01986 -0.01873 0.05444 -334.20009 523.12509 -352.55587 0.00252 0.00000 0.00000 0.00000 - C 2.57745 2.66906 0.91193 -0.01075 0.04698 -0.07245 -494.33773 -874.34094 -468.45685 0.01452 0.00000 0.00000 0.00000 - C 1.72733 3.55619 1.82071 0.05207 0.03670 -0.01322 -2046.34374 316.51361 -618.85608 0.00348 0.00000 0.00000 0.00000 - C 2.74543 4.47579 2.67699 -0.05795 -0.02318 -0.00302 -230.82657 289.06636 710.25944 -0.00853 0.00000 0.00000 0.00000 - C 3.45384 1.83828 1.69728 0.06372 -0.03596 0.04980 92.98041 195.38793 798.19924 -0.00702 0.00000 0.00000 0.00000 - C 4.38690 2.68134 2.66901 0.02941 -0.00078 -0.02192 173.98612 206.33581 1320.79568 -0.00572 0.00000 0.00000 0.00000 - C 3.57169 -0.04398 0.05870 -0.01322 0.05765 -0.06109 -882.73818 590.47711 -704.19689 0.01285 0.00000 0.00000 0.00000 - C 4.41198 0.92653 0.84336 0.00358 -0.04360 0.05064 315.30178 -106.58638 -521.24197 -0.00539 0.00000 0.00000 0.00000 -16 -time= 171.000 (fs) Energy= -92.30927 (Hartree) Temperature= 730.624 (Given Temp.= 928.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05439 3.55291 3.56521 -0.00515 -0.02808 0.05558 205.14544 -180.48047 -1278.39408 -0.01162 0.00000 0.00000 0.00000 - C 0.92166 4.46113 4.54472 -0.00326 0.00263 -0.09276 1848.45493 -238.10479 940.14239 0.00175 0.00000 0.00000 0.00000 - C 0.03657 1.81300 1.75836 -0.00306 -0.00813 0.04078 930.95715 388.09463 126.07683 0.00448 0.00000 0.00000 0.00000 - C 0.97060 2.62163 2.69698 -0.05933 0.02236 -0.01841 589.47158 -1300.04712 429.26724 0.00497 0.00000 0.00000 0.00000 - C 1.83325 0.02694 1.81475 -0.03597 -0.03209 0.00306 -226.43892 6.73731 -155.89808 -0.00012 0.00000 0.00000 0.00000 - C 2.74870 0.86373 2.65612 -0.01307 0.00533 -0.01218 -9.39538 1236.52456 722.96076 0.00650 0.00000 0.00000 0.00000 - C 1.81326 1.68047 3.52403 0.01098 0.04903 0.01264 394.39066 -449.67418 -719.69726 -0.00695 0.00000 0.00000 0.00000 - C 2.64452 2.67574 4.41896 0.01637 -0.03006 0.03179 -838.27952 -625.68845 -151.28638 -0.00721 0.00000 0.00000 0.00000 - C 1.72901 1.79385 -0.05914 0.02730 -0.02463 0.06398 -238.15417 422.61047 -116.23816 0.00483 0.00000 0.00000 0.00000 - C 2.57231 2.66263 0.90454 -0.00680 0.05476 -0.06615 -514.22644 -643.15866 -738.76313 0.01379 0.00000 0.00000 0.00000 - C 1.70994 3.56068 1.81428 0.06574 0.02585 -0.00973 -1738.89259 449.58119 -642.98090 0.00256 0.00000 0.00000 0.00000 - C 2.74089 4.47761 2.68363 -0.05841 -0.01831 -0.01762 -453.76833 181.74444 664.12103 -0.00753 0.00000 0.00000 0.00000 - C 3.45730 1.83869 1.70690 0.06127 -0.03034 0.04191 345.74031 40.93582 961.05371 -0.00716 0.00000 0.00000 0.00000 - C 4.38974 2.68327 2.68070 0.02200 0.00353 -0.03342 284.38974 193.37407 1169.32477 -0.00584 0.00000 0.00000 0.00000 - C 3.56275 -0.03603 0.04953 -0.01281 0.04986 -0.04816 -894.14824 795.05949 -917.46432 0.01370 0.00000 0.00000 0.00000 - C 4.41512 0.92376 0.84044 -0.00556 -0.04150 0.04947 314.75378 -277.50831 -292.22441 -0.00615 0.00000 0.00000 0.00000 -16 -time= 172.000 (fs) Energy= -92.30800 (Hartree) Temperature= 643.256 (Given Temp.= 927.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05614 3.55006 3.55526 -0.00398 -0.02740 0.06577 174.71225 -285.48863 -994.54383 -0.01211 0.00000 0.00000 0.00000 - C 0.93915 4.45896 4.54993 -0.02053 0.00511 -0.09898 1749.03541 -216.42692 521.52217 0.00156 0.00000 0.00000 0.00000 - C 0.04532 1.81637 1.76120 -0.00705 -0.01866 0.04089 875.11467 337.09742 284.67129 0.00456 0.00000 0.00000 0.00000 - C 0.97382 2.61014 2.70032 -0.06322 0.03652 -0.02785 322.34705 -1149.18950 334.72549 0.00585 0.00000 0.00000 0.00000 - C 1.82964 0.02570 1.81338 -0.02564 -0.03185 0.01213 -361.20336 -123.21005 -136.46222 -0.00008 0.00000 0.00000 0.00000 - C 2.74808 0.87573 2.66252 -0.00873 -0.00908 -0.02295 -61.80922 1200.32253 639.84483 0.00778 0.00000 0.00000 0.00000 - C 1.81746 1.67817 3.51768 0.00717 0.04778 0.02581 420.27599 -230.75821 -635.30617 -0.00722 0.00000 0.00000 0.00000 - C 2.63719 2.66856 4.41880 0.02541 -0.02047 0.02776 -733.12484 -717.95640 -16.04280 -0.00934 0.00000 0.00000 0.00000 - C 1.72784 1.79688 -0.05767 0.03252 -0.02883 0.06877 -116.85950 303.38647 147.33215 0.00693 0.00000 0.00000 0.00000 - C 2.56713 2.65871 0.89483 0.00058 0.05861 -0.05520 -517.74557 -392.06932 -971.61073 0.01248 0.00000 0.00000 0.00000 - C 1.69602 3.56601 1.80776 0.07492 0.01414 -0.00619 -1392.39560 532.95428 -652.47441 0.00175 0.00000 0.00000 0.00000 - C 2.73420 4.47860 2.68925 -0.05682 -0.01252 -0.03039 -668.53892 99.26678 561.81197 -0.00608 0.00000 0.00000 0.00000 - C 3.46307 1.83785 1.71775 0.05568 -0.02311 0.03149 576.96477 -83.54579 1085.25804 -0.00719 0.00000 0.00000 0.00000 - C 4.39334 2.68526 2.69050 0.01458 0.00705 -0.04251 359.89035 198.54534 979.65260 -0.00604 0.00000 0.00000 0.00000 - C 3.55371 -0.02643 0.03883 -0.01189 0.03917 -0.03364 -904.23328 959.28112 -1069.36736 0.01383 0.00000 0.00000 0.00000 - C 4.41790 0.91943 0.83965 -0.01295 -0.03638 0.04583 277.56980 -432.20910 -79.01104 -0.00667 0.00000 0.00000 0.00000 -16 -time= 173.000 (fs) Energy= -92.30793 (Hartree) Temperature= 577.315 (Given Temp.= 926.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05764 3.54622 3.54842 -0.00416 -0.02474 0.07048 150.69465 -383.29434 -683.89144 -0.01261 0.00000 0.00000 0.00000 - C 0.95502 4.45710 4.55091 -0.03565 0.00691 -0.09930 1586.77164 -185.99227 97.71328 0.00139 0.00000 0.00000 0.00000 - C 0.05339 1.81883 1.76557 -0.01163 -0.02811 0.03762 806.92151 246.40361 436.81516 0.00449 0.00000 0.00000 0.00000 - C 0.97434 2.60064 2.70239 -0.06320 0.04847 -0.03420 52.27055 -949.55648 206.83115 0.00626 0.00000 0.00000 0.00000 - C 1.82515 0.02324 1.81257 -0.01543 -0.03068 0.01843 -448.45707 -246.33539 -81.44063 0.00030 0.00000 0.00000 0.00000 - C 2.74714 0.88682 2.66770 -0.00370 -0.02280 -0.03042 -94.28338 1109.18415 517.91748 0.00898 0.00000 0.00000 0.00000 - C 1.82177 1.67789 3.51266 0.00189 0.04513 0.03755 430.19647 -27.24424 -502.38702 -0.00710 0.00000 0.00000 0.00000 - C 2.63121 2.66088 4.41977 0.03304 -0.01046 0.02360 -597.24879 -768.15497 96.65435 -0.01085 0.00000 0.00000 0.00000 - C 1.72804 1.79861 -0.05349 0.03484 -0.03090 0.06814 19.84666 173.12076 418.36086 0.00871 0.00000 0.00000 0.00000 - C 2.56221 2.65733 0.88332 0.01063 0.05913 -0.04050 -491.94689 -137.48832 -1150.82428 0.01066 0.00000 0.00000 0.00000 - C 1.68575 3.57167 1.80128 0.07994 0.00251 -0.00292 -1026.56974 565.91731 -648.09766 0.00120 0.00000 0.00000 0.00000 - C 2.72553 4.47904 2.69339 -0.05326 -0.00646 -0.04075 -867.83775 44.16186 413.37192 -0.00453 0.00000 0.00000 0.00000 - C 3.47083 1.83612 1.72938 0.04799 -0.01522 0.01938 775.79723 -173.17910 1163.13037 -0.00702 0.00000 0.00000 0.00000 - C 4.39737 2.68744 2.69813 0.00773 0.00939 -0.04846 402.48056 218.01267 763.28497 -0.00641 0.00000 0.00000 0.00000 - C 3.54459 -0.01569 0.02726 -0.01022 0.02652 -0.01865 -911.29582 1074.06893 -1156.99983 0.01338 0.00000 0.00000 0.00000 - C 4.42003 0.91384 0.84074 -0.01861 -0.02864 0.04042 212.66017 -559.62417 109.56132 -0.00684 0.00000 0.00000 0.00000 -16 -time= 174.000 (fs) Energy= -92.30934 (Hartree) Temperature= 536.376 (Given Temp.= 925.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05892 3.54156 3.54473 -0.00543 -0.02011 0.07010 127.22877 -466.59988 -369.06248 -0.01304 0.00000 0.00000 0.00000 - C 0.96875 4.45561 4.54783 -0.04783 0.00715 -0.09371 1373.15280 -149.91209 -308.24808 0.00111 0.00000 0.00000 0.00000 - C 0.06063 1.82005 1.77127 -0.01694 -0.03586 0.03107 724.54661 121.93338 569.76442 0.00431 0.00000 0.00000 0.00000 - C 0.97229 2.59352 2.70299 -0.05934 0.05745 -0.03692 -205.64609 -712.01083 59.35600 0.00639 0.00000 0.00000 0.00000 - C 1.82024 0.01964 1.81253 -0.00608 -0.02828 0.02142 -491.31689 -359.64081 -3.44551 0.00084 0.00000 0.00000 0.00000 - C 2.74608 0.89651 2.67142 0.00128 -0.03491 -0.03420 -105.17431 968.46424 372.12461 0.01004 0.00000 0.00000 0.00000 - C 1.82596 1.67946 3.50937 -0.00433 0.04131 0.04668 418.97913 156.45829 -328.68025 -0.00665 0.00000 0.00000 0.00000 - C 2.62684 2.65311 4.42164 0.03899 -0.00067 0.01989 -437.55353 -776.89019 187.77956 -0.01167 0.00000 0.00000 0.00000 - C 1.72964 1.79902 -0.04673 0.03396 -0.03061 0.06194 159.83120 40.59216 675.52271 0.01016 0.00000 0.00000 0.00000 - C 2.55793 2.65841 0.87068 0.02217 0.05704 -0.02315 -427.50308 107.62136 -1264.37907 0.00846 0.00000 0.00000 0.00000 - C 1.67917 3.57718 1.79496 0.08111 -0.00813 -0.00024 -658.42311 551.31154 -631.66640 0.00081 0.00000 0.00000 0.00000 - C 2.71507 4.47920 2.69569 -0.04789 -0.00074 -0.04806 -1045.32700 16.09026 230.40570 -0.00319 0.00000 0.00000 0.00000 - C 3.48019 1.83385 1.74128 0.03906 -0.00768 0.00654 935.89976 -227.18401 1190.52470 -0.00654 0.00000 0.00000 0.00000 - C 4.40153 2.68990 2.70347 0.00176 0.01029 -0.05087 416.06880 246.42764 533.81509 -0.00699 0.00000 0.00000 0.00000 - C 3.53546 -0.00435 0.01544 -0.00781 0.01298 -0.00429 -912.80696 1134.32807 -1181.92333 0.01259 0.00000 0.00000 0.00000 - C 4.42131 0.90733 0.84343 -0.02256 -0.01894 0.03386 128.04390 -650.98913 268.11232 -0.00664 0.00000 0.00000 0.00000 -16 -time= 175.000 (fs) Energy= -92.31212 (Hartree) Temperature= 519.286 (Given Temp.= 924.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05991 3.53627 3.54403 -0.00733 -0.01368 0.06503 99.86312 -528.48695 -69.85240 -0.01329 0.00000 0.00000 0.00000 - C 0.97997 4.45446 4.54108 -0.05672 0.00539 -0.08249 1121.90931 -114.76801 -674.65017 0.00072 0.00000 0.00000 0.00000 - C 0.06689 1.81977 1.77798 -0.02297 -0.04148 0.02169 625.55826 -28.40391 671.61846 0.00404 0.00000 0.00000 0.00000 - C 0.96791 2.58902 2.70206 -0.05191 0.06297 -0.03586 -437.24819 -449.68724 -92.61469 0.00642 0.00000 0.00000 0.00000 - C 1.81528 0.01505 1.81337 0.00210 -0.02454 0.02087 -495.33857 -459.09568 83.39370 0.00135 0.00000 0.00000 0.00000 - C 2.74513 0.90437 2.67360 0.00556 -0.04468 -0.03428 -95.59863 786.46870 218.05060 0.01081 0.00000 0.00000 0.00000 - C 1.82979 1.68263 3.50811 -0.01091 0.03656 0.05229 383.82315 317.04102 -125.93824 -0.00596 0.00000 0.00000 0.00000 - C 2.62422 2.64564 4.42425 0.04321 0.00836 0.01693 -261.40960 -747.07036 260.41607 -0.01180 0.00000 0.00000 0.00000 - C 1.73254 1.79817 -0.03775 0.03007 -0.02798 0.05050 290.55629 -85.08924 897.89476 0.01128 0.00000 0.00000 0.00000 - C 2.55474 2.66175 0.85763 0.03412 0.05282 -0.00439 -319.85101 333.92405 -1305.05583 0.00607 0.00000 0.00000 0.00000 - C 1.67614 3.58213 1.78890 0.07870 -0.01717 0.00168 -302.50790 495.19359 -606.15857 0.00041 0.00000 0.00000 0.00000 - C 2.70312 4.47932 2.69595 -0.04084 0.00410 -0.05199 -1195.35232 12.33612 26.19269 -0.00220 0.00000 0.00000 0.00000 - C 3.49073 1.83136 1.75295 0.02982 -0.00127 -0.00607 1054.71808 -248.81965 1167.02271 -0.00570 0.00000 0.00000 0.00000 - C 4.40558 2.69268 2.70653 -0.00306 0.00967 -0.04974 405.72087 277.66662 305.47833 -0.00763 0.00000 0.00000 0.00000 - C 3.52640 0.00704 0.00395 -0.00487 -0.00044 0.00853 -906.15461 1139.22259 -1149.71124 0.01150 0.00000 0.00000 0.00000 - C 4.42162 0.90032 0.84736 -0.02476 -0.00812 0.02685 31.31175 -700.43166 393.91383 -0.00602 0.00000 0.00000 0.00000 -16 -time= 176.000 (fs) Energy= -92.31581 (Hartree) Temperature= 520.358 (Given Temp.= 923.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06058 3.53064 3.54600 -0.00941 -0.00576 0.05594 66.13322 -562.87791 196.53032 -0.01329 0.00000 0.00000 0.00000 - C 0.98844 4.45357 4.53126 -0.06234 0.00144 -0.06636 847.06230 -88.45226 -981.70533 0.00017 0.00000 0.00000 0.00000 - C 0.07196 1.81782 1.78531 -0.02951 -0.04468 0.01009 507.35959 -195.45611 732.67534 0.00378 0.00000 0.00000 0.00000 - C 0.96161 2.58726 2.69972 -0.04151 0.06502 -0.03132 -630.10141 -176.65572 -234.06728 0.00649 0.00000 0.00000 0.00000 - C 1.81061 0.00965 1.81501 0.00895 -0.01948 0.01711 -467.02667 -540.23798 164.70586 0.00163 0.00000 0.00000 0.00000 - C 2.74444 0.91011 2.67431 0.00846 -0.05152 -0.03087 -69.30561 573.78668 70.52659 0.01122 0.00000 0.00000 0.00000 - C 1.83304 1.68715 3.50902 -0.01719 0.03106 0.05396 324.19371 452.33673 91.08661 -0.00520 0.00000 0.00000 0.00000 - C 2.62347 2.63881 4.42743 0.04564 0.01615 0.01479 -75.91737 -683.37337 318.68997 -0.01125 0.00000 0.00000 0.00000 - C 1.73655 1.79622 -0.02709 0.02385 -0.02301 0.03474 400.70355 -195.16572 1066.61552 0.01206 0.00000 0.00000 0.00000 - C 2.55305 2.66709 0.84492 0.04535 0.04680 0.01475 -168.84916 534.43108 -1270.39624 0.00366 0.00000 0.00000 0.00000 - C 1.67643 3.58619 1.78315 0.07300 -0.02418 0.00266 28.42860 405.62315 -574.92584 -0.00012 0.00000 0.00000 0.00000 - C 2.68999 4.47961 2.69410 -0.03220 0.00761 -0.05254 -1312.95824 28.32823 -185.40021 -0.00169 0.00000 0.00000 0.00000 - C 3.50207 1.82892 1.76391 0.02072 0.00358 -0.01764 1133.19803 -244.11089 1095.73835 -0.00447 0.00000 0.00000 0.00000 - C 4.40935 2.69573 2.70744 -0.00673 0.00773 -0.04534 376.99466 305.59768 91.83400 -0.00811 0.00000 0.00000 0.00000 - C 3.51751 0.01796 -0.00674 -0.00168 -0.01291 0.01928 -889.61027 1091.62718 -1068.94101 0.01004 0.00000 0.00000 0.00000 - C 4.42092 0.89327 0.85223 -0.02525 0.00297 0.01988 -70.30493 -705.40076 487.03336 -0.00492 0.00000 0.00000 0.00000 -16 -time= 177.000 (fs) Energy= -92.31974 (Hartree) Temperature= 530.666 (Given Temp.= 922.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06083 3.52499 3.55016 -0.01134 0.00329 0.04353 25.40548 -564.93644 416.09622 -0.01299 0.00000 0.00000 0.00000 - C 0.99406 4.45278 4.51913 -0.06492 -0.00434 -0.04653 561.81026 -79.43818 -1213.08565 -0.00043 0.00000 0.00000 0.00000 - C 0.07565 1.81412 1.79277 -0.03599 -0.04539 -0.00277 368.24143 -369.40597 745.80772 0.00352 0.00000 0.00000 0.00000 - C 0.95387 2.58819 2.69620 -0.02909 0.06359 -0.02401 -774.37765 93.59154 -351.91318 0.00662 0.00000 0.00000 0.00000 - C 1.80649 0.00366 1.81729 0.01458 -0.01347 0.01073 -412.92791 -598.80793 228.02036 0.00157 0.00000 0.00000 0.00000 - C 2.74411 0.91354 2.67374 0.00968 -0.05513 -0.02460 -32.39575 342.71441 -57.16338 0.01124 0.00000 0.00000 0.00000 - C 1.83546 1.69276 3.51209 -0.02264 0.02505 0.05178 242.05701 560.78618 306.66300 -0.00443 0.00000 0.00000 0.00000 - C 2.62459 2.63289 4.43110 0.04642 0.02243 0.01345 112.05357 -591.95518 366.72338 -0.01002 0.00000 0.00000 0.00000 - C 1.74137 1.79341 -0.01542 0.01620 -0.01604 0.01615 482.08993 -281.23843 1166.95728 0.01245 0.00000 0.00000 0.00000 - C 2.55326 2.67413 0.83330 0.05494 0.03907 0.03300 21.46690 703.60503 -1161.79952 0.00133 0.00000 0.00000 0.00000 - C 1.67966 3.58911 1.77773 0.06444 -0.02880 0.00277 323.36407 291.86499 -541.93625 -0.00087 0.00000 0.00000 0.00000 - C 2.67606 4.48019 2.69019 -0.02228 0.00954 -0.04960 -1393.37931 57.90836 -391.15982 -0.00160 0.00000 0.00000 0.00000 - C 3.51381 1.82671 1.77374 0.01210 0.00665 -0.02757 1173.86497 -220.47352 982.54061 -0.00294 0.00000 0.00000 0.00000 - C 4.41271 2.69898 2.70649 -0.00937 0.00470 -0.03814 335.23724 325.04085 -95.34196 -0.00830 0.00000 0.00000 0.00000 - C 3.50888 0.02793 -0.01624 0.00135 -0.02373 0.02755 -862.44666 997.33099 -949.65503 0.00826 0.00000 0.00000 0.00000 - C 4.41921 0.88660 0.85773 -0.02398 0.01355 0.01336 -170.06360 -666.58668 549.24624 -0.00342 0.00000 0.00000 0.00000 -16 -time= 178.000 (fs) Energy= -92.32328 (Hartree) Temperature= 540.943 (Given Temp.= 921.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06061 3.51968 3.55594 -0.01270 0.01289 0.02871 -21.56191 -531.24617 577.88637 -0.01224 0.00000 0.00000 0.00000 - C 0.99684 4.45184 4.50556 -0.06498 -0.01137 -0.02456 277.79241 -94.41313 -1357.58351 -0.00105 0.00000 0.00000 0.00000 - C 0.07773 1.80872 1.79985 -0.04179 -0.04357 -0.01580 208.71366 -540.43766 707.65257 0.00322 0.00000 0.00000 0.00000 - C 0.94523 2.59167 2.69184 -0.01572 0.05894 -0.01491 -864.28568 348.07319 -436.32122 0.00677 0.00000 0.00000 0.00000 - C 1.80310 -0.00266 1.81993 0.01913 -0.00686 0.00258 -338.74995 -631.93965 263.52088 0.00124 0.00000 0.00000 0.00000 - C 2.74419 0.91460 2.67219 0.00910 -0.05544 -0.01623 8.04009 106.21951 -154.72531 0.01069 0.00000 0.00000 0.00000 - C 1.83687 1.69918 3.51715 -0.02676 0.01873 0.04622 141.33520 641.80001 505.90364 -0.00364 0.00000 0.00000 0.00000 - C 2.62755 2.62809 4.43518 0.04558 0.02700 0.01258 296.37666 -479.61331 408.18572 -0.00823 0.00000 0.00000 0.00000 - C 1.74667 1.79004 -0.00351 0.00816 -0.00741 -0.00346 530.25925 -336.33821 1190.25832 0.01246 0.00000 0.00000 0.00000 - C 2.55570 2.68249 0.82345 0.06211 0.02975 0.04936 243.68226 836.32465 -985.29815 -0.00080 0.00000 0.00000 0.00000 - C 1.68539 3.59075 1.77262 0.05342 -0.03092 0.00205 573.13815 164.08113 -510.75295 -0.00182 0.00000 0.00000 0.00000 - C 2.66172 4.48113 2.68441 -0.01149 0.00979 -0.04363 -1433.10199 94.26679 -578.03508 -0.00178 0.00000 0.00000 0.00000 - C 3.52561 1.82486 1.78209 0.00404 0.00807 -0.03546 1180.23005 -185.68881 835.06551 -0.00120 0.00000 0.00000 0.00000 - C 4.41555 2.70230 2.70403 -0.01107 0.00105 -0.02900 284.96821 332.03078 -246.47648 -0.00811 0.00000 0.00000 0.00000 - C 3.50063 0.03658 -0.02427 0.00407 -0.03232 0.03320 -825.59446 864.46189 -803.00253 0.00616 0.00000 0.00000 0.00000 - C 4.41660 0.88073 0.86356 -0.02101 0.02282 0.00743 -261.24194 -587.58103 583.72221 -0.00167 0.00000 0.00000 0.00000 -16 -time= 179.000 (fs) Energy= -92.32603 (Hartree) Temperature= 544.381 (Given Temp.= 920.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05989 3.51508 3.56269 -0.01331 0.02255 0.01246 -72.42445 -460.75637 674.76943 -0.01097 0.00000 0.00000 0.00000 - C 0.99688 4.45046 4.49146 -0.06292 -0.01863 -0.00223 4.14494 -137.62768 -1410.11780 -0.00168 0.00000 0.00000 0.00000 - C 0.07805 1.80173 1.80604 -0.04607 -0.03932 -0.02775 31.67593 -699.02916 619.17392 0.00283 0.00000 0.00000 0.00000 - C 0.93624 2.59743 2.68702 -0.00260 0.05143 -0.00518 -898.26555 575.19287 -481.56078 0.00688 0.00000 0.00000 0.00000 - C 1.80060 -0.00904 1.82258 0.02268 -0.00033 -0.00622 -249.33747 -638.23055 265.08945 0.00078 0.00000 0.00000 0.00000 - C 2.74464 0.91337 2.67004 0.00689 -0.05262 -0.00677 44.70961 -122.98759 -215.07565 0.00954 0.00000 0.00000 0.00000 - C 1.83715 1.70613 3.52391 -0.02935 0.01249 0.03823 27.69620 695.38400 676.42024 -0.00288 0.00000 0.00000 0.00000 - C 2.63226 2.62456 4.43964 0.04308 0.02966 0.01192 471.27446 -353.58011 445.40634 -0.00601 0.00000 0.00000 0.00000 - C 1.75212 1.78649 0.00784 0.00060 0.00227 -0.02225 545.03799 -355.08725 1135.21929 0.01204 0.00000 0.00000 0.00000 - C 2.56057 2.69177 0.81595 0.06629 0.01868 0.06294 487.57317 927.92447 -750.38514 -0.00265 0.00000 0.00000 0.00000 - C 1.69310 3.59107 1.76778 0.04060 -0.03064 0.00085 770.31164 32.46521 -484.49579 -0.00282 0.00000 0.00000 0.00000 - C 2.64742 4.48243 2.67706 -0.00036 0.00845 -0.03517 -1430.17567 130.49425 -735.07427 -0.00202 0.00000 0.00000 0.00000 - C 3.53716 1.82339 1.78871 -0.00343 0.00808 -0.04108 1155.72673 -146.75854 662.31805 0.00061 0.00000 0.00000 0.00000 - C 4.41786 2.70555 2.70047 -0.01190 -0.00284 -0.01878 230.11347 324.52348 -355.54341 -0.00745 0.00000 0.00000 0.00000 - C 3.49282 0.04361 -0.03067 0.00634 -0.03841 0.03630 -780.49426 702.89893 -640.07726 0.00372 0.00000 0.00000 0.00000 - C 4.41323 0.87598 0.86950 -0.01646 0.03029 0.00206 -337.56676 -474.82596 593.93338 0.00009 0.00000 0.00000 0.00000 -16 -time= 180.000 (fs) Energy= -92.32796 (Hartree) Temperature= 538.651 (Given Temp.= 919.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05865 3.51153 3.56972 -0.01303 0.03157 -0.00414 -124.18572 -354.19628 703.43095 -0.00923 0.00000 0.00000 0.00000 - C 0.99436 4.44837 4.47773 -0.05902 -0.02517 0.01859 -251.88109 -209.16138 -1372.66037 -0.00229 0.00000 0.00000 0.00000 - C 0.07648 1.79336 1.81090 -0.04817 -0.03279 -0.03760 -156.73530 -836.24396 486.14572 0.00239 0.00000 0.00000 0.00000 - C 0.92745 2.60508 2.68216 0.00910 0.04136 0.00405 -879.32442 765.13319 -486.63700 0.00684 0.00000 0.00000 0.00000 - C 1.79911 -0.01523 1.82489 0.02523 0.00570 -0.01470 -148.94307 -618.86297 231.24643 0.00034 0.00000 0.00000 0.00000 - C 2.74535 0.91004 2.66769 0.00344 -0.04702 0.00281 71.23175 -333.18917 -235.36813 0.00781 0.00000 0.00000 0.00000 - C 1.83622 1.71336 3.53201 -0.03031 0.00670 0.02883 -92.60397 723.02201 809.81755 -0.00217 0.00000 0.00000 0.00000 - C 2.63857 2.62234 4.44443 0.03906 0.03041 0.01102 630.96993 -221.61198 479.42088 -0.00357 0.00000 0.00000 0.00000 - C 1.75742 1.78315 0.01791 -0.00594 0.01230 -0.03849 529.54384 -334.47546 1007.60641 0.01123 0.00000 0.00000 0.00000 - C 2.56798 2.70150 0.81125 0.06730 0.00611 0.07301 741.09319 973.12149 -469.60101 -0.00416 0.00000 0.00000 0.00000 - C 1.70220 3.59014 1.76313 0.02668 -0.02807 -0.00053 910.07691 -93.46828 -464.95255 -0.00363 0.00000 0.00000 0.00000 - C 2.63358 4.48404 2.66852 0.01054 0.00581 -0.02499 -1384.63987 160.29171 -853.76797 -0.00231 0.00000 0.00000 0.00000 - C 3.54820 1.82229 1.79345 -0.01024 0.00711 -0.04419 1103.77888 -109.37400 473.65457 0.00240 0.00000 0.00000 0.00000 - C 4.41960 2.70857 2.69627 -0.01191 -0.00653 -0.00825 174.12867 302.01287 -420.04462 -0.00634 0.00000 0.00000 0.00000 - C 3.48553 0.04884 -0.03538 0.00827 -0.04188 0.03717 -729.07091 523.32381 -471.24786 0.00103 0.00000 0.00000 0.00000 - C 4.40929 0.87262 0.87533 -0.01066 0.03554 -0.00294 -393.43883 -336.32158 582.95700 0.00166 0.00000 0.00000 0.00000 -16 -time= 181.000 (fs) Energy= -92.32934 (Hartree) Temperature= 526.123 (Given Temp.= 918.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05691 3.50938 3.57637 -0.01189 0.03935 -0.01991 -173.44096 -214.98562 664.80503 -0.00710 0.00000 0.00000 0.00000 - C 0.98952 4.44531 4.46519 -0.05341 -0.02992 0.03618 -484.36045 -305.38454 -1254.24276 -0.00293 0.00000 0.00000 0.00000 - C 0.07300 1.78392 1.81408 -0.04771 -0.02436 -0.04446 -348.02160 -944.02011 318.06883 0.00208 0.00000 0.00000 0.00000 - C 0.91930 2.61417 2.67761 0.01868 0.02938 0.01189 -815.03735 909.39832 -454.92153 0.00644 0.00000 0.00000 0.00000 - C 1.79870 -0.02099 1.82653 0.02672 0.01071 -0.02197 -41.72239 -576.70855 164.31771 0.00003 0.00000 0.00000 0.00000 - C 2.74618 0.90489 2.66552 -0.00097 -0.03918 0.01160 82.94661 -514.50664 -216.50817 0.00570 0.00000 0.00000 0.00000 - C 1.83409 1.72064 3.54103 -0.02969 0.00177 0.01900 -213.18858 727.52379 902.05950 -0.00156 0.00000 0.00000 0.00000 - C 2.64627 2.62143 4.44953 0.03338 0.02931 0.00958 770.24279 -91.25438 509.47083 -0.00109 0.00000 0.00000 0.00000 - C 1.76231 1.78040 0.02611 -0.01134 0.02175 -0.05090 488.80295 -274.31908 819.71450 0.01006 0.00000 0.00000 0.00000 - C 2.57790 2.71117 0.80967 0.06518 -0.00758 0.07913 991.91111 967.45322 -157.73852 -0.00518 0.00000 0.00000 0.00000 - C 1.71210 3.58809 1.75860 0.01245 -0.02362 -0.00164 990.29758 -205.11407 -452.56032 -0.00405 0.00000 0.00000 0.00000 - C 2.62059 4.48582 2.65923 0.02047 0.00221 -0.01404 -1298.79051 178.68890 -928.85965 -0.00280 0.00000 0.00000 0.00000 - C 3.55848 1.82152 1.79624 -0.01633 0.00546 -0.04466 1027.70571 -77.32368 279.14955 0.00402 0.00000 0.00000 0.00000 - C 4.42080 2.71123 2.69187 -0.01104 -0.00981 0.00163 120.15950 265.77246 -440.49445 -0.00487 0.00000 0.00000 0.00000 - C 3.47880 0.05220 -0.03843 0.01004 -0.04279 0.03621 -672.81369 336.28783 -305.21789 -0.00165 0.00000 0.00000 0.00000 - C 4.40505 0.87080 0.88086 -0.00403 0.03836 -0.00779 -424.69074 -181.50785 552.95735 0.00291 0.00000 0.00000 0.00000 -16 -time= 182.000 (fs) Energy= -92.33066 (Hartree) Temperature= 512.299 (Given Temp.= 917.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05474 3.50890 3.58201 -0.01003 0.04521 -0.03375 -216.93001 -48.63159 564.29375 -0.00475 0.00000 0.00000 0.00000 - C 0.98264 4.44113 4.45449 -0.04622 -0.03202 0.04930 -687.92040 -418.63048 -1070.10452 -0.00363 0.00000 0.00000 0.00000 - C 0.06768 1.77376 1.81536 -0.04454 -0.01457 -0.04790 -532.34946 -1015.93580 127.64768 0.00198 0.00000 0.00000 0.00000 - C 0.91215 2.62419 2.67368 0.02566 0.01614 0.01773 -715.22550 1002.24514 -393.11961 0.00553 0.00000 0.00000 0.00000 - C 1.79938 -0.02616 1.82724 0.02701 0.01448 -0.02719 68.23625 -516.45524 70.05679 -0.00015 0.00000 0.00000 0.00000 - C 2.74695 0.89830 2.66389 -0.00594 -0.02960 0.01874 76.44676 -659.34774 -162.89107 0.00340 0.00000 0.00000 0.00000 - C 1.83081 1.72777 3.55056 -0.02761 -0.00210 0.00964 -328.02819 713.18626 953.13333 -0.00101 0.00000 0.00000 0.00000 - C 2.65511 2.62174 4.45486 0.02618 0.02656 0.00738 883.58153 30.56829 533.64410 0.00129 0.00000 0.00000 0.00000 - C 1.76659 1.77862 0.03199 -0.01571 0.02972 -0.05861 428.16116 -177.93683 588.41033 0.00858 0.00000 0.00000 0.00000 - C 2.59019 2.72025 0.81137 0.06027 -0.02163 0.08102 1228.29763 908.02551 169.27946 -0.00562 0.00000 0.00000 0.00000 - C 1.72222 3.58513 1.75414 -0.00123 -0.01768 -0.00201 1011.92922 -295.62248 -445.97809 -0.00404 0.00000 0.00000 0.00000 - C 2.60881 4.48765 2.64964 0.02881 -0.00196 -0.00319 -1177.54787 182.20922 -958.87078 -0.00347 0.00000 0.00000 0.00000 - C 3.56779 1.82099 1.79713 -0.02172 0.00353 -0.04243 930.99280 -53.09083 89.08924 0.00529 0.00000 0.00000 0.00000 - C 4.42151 2.71341 2.68766 -0.00928 -0.01240 0.01019 71.51700 217.74992 -420.93900 -0.00311 0.00000 0.00000 0.00000 - C 3.47268 0.05372 -0.03992 0.01196 -0.04143 0.03388 -612.35176 151.84129 -148.74292 -0.00413 0.00000 0.00000 0.00000 - C 4.40076 0.87060 0.88591 0.00298 0.03881 -0.01268 -428.80916 -20.17464 505.09131 0.00384 0.00000 0.00000 0.00000 -16 -time= 183.000 (fs) Energy= -92.33230 (Hartree) Temperature= 503.089 (Given Temp.= 916.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05222 3.51026 3.58612 -0.00771 0.04856 -0.04460 -252.06359 136.77483 411.18707 -0.00235 0.00000 0.00000 0.00000 - C 0.97406 4.43575 4.44609 -0.03755 -0.03096 0.05731 -857.73425 -538.04013 -839.80317 -0.00429 0.00000 0.00000 0.00000 - C 0.06068 1.76329 1.81464 -0.03879 -0.00406 -0.04780 -699.56807 -1047.80684 -71.22452 0.00201 0.00000 0.00000 0.00000 - C 0.90624 2.63460 2.67057 0.03000 0.00246 0.02124 -591.14926 1040.37630 -310.09312 0.00421 0.00000 0.00000 0.00000 - C 1.80114 -0.03059 1.82681 0.02590 0.01686 -0.02997 176.37847 -443.52857 -42.76600 -0.00024 0.00000 0.00000 0.00000 - C 2.74745 0.89068 2.66307 -0.01122 -0.01883 0.02375 49.96887 -762.29651 -82.03608 0.00114 0.00000 0.00000 0.00000 - C 1.82649 1.73462 3.56022 -0.02429 -0.00478 0.00125 -431.77785 684.84333 966.33135 -0.00055 0.00000 0.00000 0.00000 - C 2.66477 2.62311 4.46035 0.01752 0.02237 0.00431 966.02331 137.77498 549.11492 0.00348 0.00000 0.00000 0.00000 - C 1.77011 1.77810 0.03533 -0.01910 0.03544 -0.06137 352.24284 -52.15305 333.28808 0.00692 0.00000 0.00000 0.00000 - C 2.60459 2.72820 0.81632 0.05296 -0.03513 0.07848 1440.30143 794.72232 495.01480 -0.00562 0.00000 0.00000 0.00000 - C 1.73201 3.58153 1.74972 -0.01355 -0.01086 -0.00144 979.06639 -359.91811 -442.01523 -0.00363 0.00000 0.00000 0.00000 - C 2.59853 4.48934 2.64018 0.03503 -0.00637 0.00683 -1027.98483 168.97632 -945.66147 -0.00414 0.00000 0.00000 0.00000 - C 3.57596 1.82061 1.79627 -0.02630 0.00159 -0.03763 816.78860 -37.53178 -86.42438 0.00604 0.00000 0.00000 0.00000 - C 4.42183 2.71501 2.68398 -0.00663 -0.01424 0.01682 31.56085 160.95047 -367.91163 -0.00119 0.00000 0.00000 0.00000 - C 3.46721 0.05351 -0.03999 0.01417 -0.03811 0.03062 -546.97336 -21.52487 -6.53873 -0.00629 0.00000 0.00000 0.00000 - C 4.39671 0.87198 0.89031 0.00982 0.03699 -0.01764 -405.07953 138.38132 439.53810 0.00452 0.00000 0.00000 0.00000 -16 -time= 184.000 (fs) Energy= -92.33446 (Hartree) Temperature= 502.199 (Given Temp.= 915.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04945 3.51358 3.58831 -0.00522 0.04878 -0.05154 -277.19007 331.26371 218.61646 0.00001 0.00000 0.00000 0.00000 - C 0.96417 4.42924 4.44024 -0.02762 -0.02662 0.06004 -989.28639 -650.98859 -584.54555 -0.00484 0.00000 0.00000 0.00000 - C 0.05228 1.75291 1.81200 -0.03094 0.00629 -0.04444 -840.18915 -1037.95240 -264.59821 0.00194 0.00000 0.00000 0.00000 - C 0.90170 2.64483 2.66842 0.03192 -0.01074 0.02242 -453.71807 1023.71684 -215.54256 0.00260 0.00000 0.00000 0.00000 - C 1.80392 -0.03423 1.82517 0.02332 0.01787 -0.03005 277.53640 -363.65857 -164.06459 -0.00026 0.00000 0.00000 0.00000 - C 2.74747 0.88248 2.66324 -0.01646 -0.00734 0.02624 2.83913 -820.00265 16.96472 -0.00095 0.00000 0.00000 0.00000 - C 1.82129 1.74109 3.56969 -0.01995 -0.00634 -0.00588 -519.99986 647.68679 946.82107 -0.00019 0.00000 0.00000 0.00000 - C 2.67490 2.62537 4.46588 0.00775 0.01711 0.00036 1012.92395 225.35246 552.71342 0.00541 0.00000 0.00000 0.00000 - C 1.77276 1.77904 0.03607 -0.02165 0.03832 -0.05937 265.24169 93.59221 74.26746 0.00521 0.00000 0.00000 0.00000 - C 2.62079 2.73451 0.82434 0.04383 -0.04698 0.07164 1619.78469 630.86484 802.74282 -0.00536 0.00000 0.00000 0.00000 - C 1.74100 3.57758 1.74536 -0.02374 -0.00374 0.00036 898.78839 -395.32610 -436.69129 -0.00291 0.00000 0.00000 0.00000 - C 2.58994 4.49072 2.63125 0.03890 -0.01070 0.01557 -858.90299 138.43509 -893.76924 -0.00457 0.00000 0.00000 0.00000 - C 3.58284 1.82031 1.79389 -0.02983 -0.00018 -0.03042 688.58580 -30.30305 -237.89067 0.00620 0.00000 0.00000 0.00000 - C 4.42187 2.71600 2.68108 -0.00318 -0.01526 0.02125 3.62750 98.48095 -289.92624 0.00080 0.00000 0.00000 0.00000 - C 3.46246 0.05174 -0.03880 0.01684 -0.03311 0.02669 -475.29778 -176.77619 118.58653 -0.00813 0.00000 0.00000 0.00000 - C 4.39316 0.87484 0.89387 0.01601 0.03325 -0.02256 -354.74324 285.61465 356.31587 0.00504 0.00000 0.00000 0.00000 -16 -time= 185.000 (fs) Energy= -92.33701 (Hartree) Temperature= 509.561 (Given Temp.= 914.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04653 3.51880 3.58834 -0.00271 0.04553 -0.05404 -291.99239 522.63300 2.82051 0.00243 0.00000 0.00000 0.00000 - C 0.95338 4.42179 4.43699 -0.01679 -0.01922 0.05794 -1078.90323 -744.60889 -325.55892 -0.00526 0.00000 0.00000 0.00000 - C 0.04281 1.74303 1.80760 -0.02156 0.01579 -0.03827 -946.87437 -988.03171 -440.03982 0.00173 0.00000 0.00000 0.00000 - C 0.89857 2.65439 2.66723 0.03176 -0.02246 0.02150 -312.62461 955.61619 -118.95019 0.00087 0.00000 0.00000 0.00000 - C 1.80758 -0.03705 1.82234 0.01941 0.01774 -0.02746 366.30395 -282.25721 -283.07152 -0.00022 0.00000 0.00000 0.00000 - C 2.74683 0.87417 2.66448 -0.02147 0.00436 0.02623 -64.47544 -830.87755 123.69895 -0.00282 0.00000 0.00000 0.00000 - C 1.81540 1.74716 3.57870 -0.01492 -0.00694 -0.01171 -589.27848 606.38963 900.45762 0.00004 0.00000 0.00000 0.00000 - C 2.68511 2.62826 4.47129 -0.00281 0.01127 -0.00423 1020.79778 289.81516 541.12022 0.00704 0.00000 0.00000 0.00000 - C 1.77447 1.78152 0.03437 -0.02324 0.03820 -0.05331 170.53991 247.80707 -170.14143 0.00352 0.00000 0.00000 0.00000 - C 2.63840 2.73875 0.83511 0.03329 -0.05606 0.06063 1760.79358 423.93968 1076.50637 -0.00516 0.00000 0.00000 0.00000 - C 1.74880 3.57357 1.74110 -0.03134 0.00304 0.00325 780.66140 -401.48547 -425.03290 -0.00189 0.00000 0.00000 0.00000 - C 2.58315 4.49163 2.62315 0.04035 -0.01464 0.02266 -679.76991 91.29880 -809.22985 -0.00469 0.00000 0.00000 0.00000 - C 3.58835 1.82001 1.79032 -0.03215 -0.00184 -0.02122 550.53885 -30.46368 -356.68300 0.00596 0.00000 0.00000 0.00000 - C 4.42177 2.71634 2.67911 0.00079 -0.01551 0.02322 -9.43994 33.67978 -196.37611 0.00274 0.00000 0.00000 0.00000 - C 3.45850 0.04866 -0.03655 0.01999 -0.02692 0.02236 -395.30463 -308.08015 224.80063 -0.00970 0.00000 0.00000 0.00000 - C 4.39035 0.87899 0.89643 0.02110 0.02799 -0.02717 -280.97247 414.62535 255.67944 0.00541 0.00000 0.00000 0.00000 -16 -time= 186.000 (fs) Energy= -92.33950 (Hartree) Temperature= 521.072 (Given Temp.= 913.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04356 3.52578 3.58615 -0.00025 0.03864 -0.05187 -296.68163 697.45376 -218.36575 0.00483 0.00000 0.00000 0.00000 - C 0.94214 4.41372 4.43617 -0.00563 -0.00930 0.05166 -1124.17983 -807.23537 -81.64338 -0.00551 0.00000 0.00000 0.00000 - C 0.03267 1.73400 1.80173 -0.01130 0.02361 -0.02992 -1014.52871 -902.20943 -587.15029 0.00140 0.00000 0.00000 0.00000 - C 0.89681 2.66282 2.66694 0.02988 -0.03198 0.01871 -175.88563 843.04298 -28.52796 -0.00081 0.00000 0.00000 0.00000 - C 1.81196 -0.03909 1.81844 0.01424 0.01668 -0.02241 437.84724 -203.67864 -389.36723 -0.00013 0.00000 0.00000 0.00000 - C 2.74532 0.86622 2.66676 -0.02604 0.01592 0.02381 -150.83175 -795.17071 228.20916 -0.00445 0.00000 0.00000 0.00000 - C 1.80902 1.75281 3.58703 -0.00943 -0.00676 -0.01645 -637.48258 564.83111 833.00338 0.00019 0.00000 0.00000 0.00000 - C 2.69498 2.63156 4.47641 -0.01353 0.00524 -0.00928 987.33620 329.57614 512.02420 0.00835 0.00000 0.00000 0.00000 - C 1.77519 1.78550 0.03052 -0.02367 0.03508 -0.04400 71.88765 398.58395 -384.58129 0.00198 0.00000 0.00000 0.00000 - C 2.65698 2.74060 0.84812 0.02162 -0.06127 0.04603 1858.98066 185.42999 1301.10842 -0.00532 0.00000 0.00000 0.00000 - C 1.75516 3.56976 1.73708 -0.03604 0.00889 0.00699 635.71363 -380.45377 -402.65708 -0.00073 0.00000 0.00000 0.00000 - C 2.57815 4.49193 2.61616 0.03948 -0.01791 0.02803 -499.99215 29.37443 -699.17571 -0.00449 0.00000 0.00000 0.00000 - C 3.59242 1.81963 1.78596 -0.03298 -0.00345 -0.01052 407.23407 -37.41718 -435.87947 0.00558 0.00000 0.00000 0.00000 - C 4.42171 2.71603 2.67814 0.00491 -0.01505 0.02293 -5.94727 -30.57815 -97.24506 0.00448 0.00000 0.00000 0.00000 - C 3.45545 0.04454 -0.03344 0.02350 -0.01991 0.01770 -304.93321 -411.61287 311.29797 -0.01107 0.00000 0.00000 0.00000 - C 4.38846 0.88419 0.89782 0.02471 0.02156 -0.03100 -188.53669 520.06378 138.95010 0.00568 0.00000 0.00000 0.00000 -16 -time= 187.000 (fs) Energy= -92.34136 (Hartree) Temperature= 529.736 (Given Temp.= 912.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04065 3.53420 3.58189 0.00221 0.02835 -0.04515 -291.72800 841.86921 -426.49334 0.00720 0.00000 0.00000 0.00000 - C 0.93089 4.40543 4.43748 0.00533 0.00223 0.04204 -1124.87067 -829.34284 131.36184 -0.00558 0.00000 0.00000 0.00000 - C 0.02226 1.72613 1.79474 -0.00093 0.02928 -0.02001 -1040.61134 -787.72428 -698.12985 0.00111 0.00000 0.00000 0.00000 - C 0.89631 2.66978 2.66743 0.02654 -0.03869 0.01447 -49.96943 695.47828 48.51682 -0.00236 0.00000 0.00000 0.00000 - C 1.81684 -0.04040 1.81371 0.00815 0.01508 -0.01549 487.62821 -131.36107 -473.53563 -0.00006 0.00000 0.00000 0.00000 - C 2.74278 0.85907 2.66997 -0.02993 0.02677 0.01927 -254.31931 -714.30106 321.06820 -0.00579 0.00000 0.00000 0.00000 - C 1.80239 1.75807 3.59452 -0.00374 -0.00610 -0.02029 -663.34148 525.99596 749.08972 0.00019 0.00000 0.00000 0.00000 - C 2.70411 2.63501 4.48105 -0.02383 -0.00039 -0.01436 912.56532 344.52342 463.81826 0.00929 0.00000 0.00000 0.00000 - C 1.77492 1.79085 0.02495 -0.02264 0.02934 -0.03249 -26.30546 534.30815 -557.20286 0.00074 0.00000 0.00000 0.00000 - C 2.67609 2.73991 0.86276 0.00882 -0.06182 0.02858 1910.90673 -69.04924 1463.73757 -0.00591 0.00000 0.00000 0.00000 - C 1.75992 3.56640 1.73342 -0.03760 0.01332 0.01128 475.77013 -336.55244 -366.20130 0.00045 0.00000 0.00000 0.00000 - C 2.57486 4.49148 2.61046 0.03661 -0.02017 0.03176 -328.36250 -44.51231 -570.71104 -0.00405 0.00000 0.00000 0.00000 - C 3.59506 1.81912 1.78126 -0.03209 -0.00528 0.00115 264.30030 -50.80564 -470.43897 0.00526 0.00000 0.00000 0.00000 - C 4.42186 2.71511 2.67813 0.00877 -0.01397 0.02060 14.41832 -91.58212 -1.56125 0.00584 0.00000 0.00000 0.00000 - C 3.45343 0.03969 -0.02967 0.02718 -0.01242 0.01276 -202.55830 -484.99596 377.49788 -0.01219 0.00000 0.00000 0.00000 - C 4.38763 0.89017 0.89791 0.02656 0.01438 -0.03357 -83.52252 598.05193 9.18395 0.00585 0.00000 0.00000 0.00000 -16 -time= 188.000 (fs) Energy= -92.34196 (Hartree) Temperature= 527.651 (Given Temp.= 911.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03787 3.54363 3.57585 0.00491 0.01530 -0.03451 -277.30325 942.95014 -603.99469 0.00955 0.00000 0.00000 0.00000 - C 0.92006 4.39737 4.44049 0.01525 0.01451 0.03013 -1082.72120 -805.30539 301.14074 -0.00549 0.00000 0.00000 0.00000 - C 0.01201 1.71959 1.78707 0.00905 0.03257 -0.00909 -1025.59578 -653.58711 -767.73725 0.00095 0.00000 0.00000 0.00000 - C 0.89691 2.67502 2.66850 0.02203 -0.04241 0.00916 59.83268 524.50611 106.81481 -0.00373 0.00000 0.00000 0.00000 - C 1.82196 -0.04108 1.80842 0.00142 0.01309 -0.00727 512.43782 -67.21689 -528.66489 -0.00011 0.00000 0.00000 0.00000 - C 2.73906 0.85315 2.67391 -0.03297 0.03658 0.01306 -372.23229 -591.77348 394.11844 -0.00680 0.00000 0.00000 0.00000 - C 1.79572 1.76298 3.60104 0.00201 -0.00508 -0.02347 -666.62516 491.59851 652.37130 0.00005 0.00000 0.00000 0.00000 - C 2.71209 2.63837 4.48502 -0.03311 -0.00532 -0.01915 798.71352 336.76858 396.52577 0.00984 0.00000 0.00000 0.00000 - C 1.77374 1.79730 0.01815 -0.01995 0.02138 -0.01968 -118.45511 644.96830 -680.49488 -0.00023 0.00000 0.00000 0.00000 - C 2.69522 2.73670 0.87830 -0.00520 -0.05758 0.00894 1912.93899 -321.11297 1554.44325 -0.00676 0.00000 0.00000 0.00000 - C 1.76305 3.56364 1.73028 -0.03618 0.01597 0.01555 313.31963 -275.91888 -313.56759 0.00141 0.00000 0.00000 0.00000 - C 2.57314 4.49022 2.60615 0.03206 -0.02124 0.03390 -172.31582 -126.32696 -430.49870 -0.00338 0.00000 0.00000 0.00000 - C 3.59635 1.81841 1.77668 -0.02937 -0.00751 0.01313 128.21314 -71.49439 -457.43133 0.00508 0.00000 0.00000 0.00000 - C 4.42236 2.71364 2.67895 0.01198 -0.01232 0.01663 50.26713 -147.14607 82.75070 0.00691 0.00000 0.00000 0.00000 - C 3.45255 0.03442 -0.02544 0.03074 -0.00495 0.00764 -87.41476 -527.17614 422.88610 -0.01310 0.00000 0.00000 0.00000 - C 4.38790 0.89663 0.89662 0.02655 0.00684 -0.03442 26.94046 646.26664 -128.66178 0.00581 0.00000 0.00000 0.00000 -16 -time= 189.000 (fs) Energy= -92.34089 (Hartree) Temperature= 508.141 (Given Temp.= 910.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03535 3.55353 3.56849 0.00799 0.00054 -0.02107 -252.51907 990.56949 -735.95295 0.01176 0.00000 0.00000 0.00000 - C 0.91004 4.39004 4.44469 0.02372 0.02654 0.01689 -1002.53126 -732.79166 419.70661 -0.00510 0.00000 0.00000 0.00000 - C 0.00229 1.71450 1.77914 0.01817 0.03356 0.00223 -971.76248 -509.43599 -792.78641 0.00097 0.00000 0.00000 0.00000 - C 0.89841 2.67844 2.66992 0.01653 -0.04308 0.00318 149.42919 342.16263 142.52107 -0.00480 0.00000 0.00000 0.00000 - C 1.82706 -0.04120 1.80292 -0.00561 0.01113 0.00144 510.21144 -12.39213 -550.09830 -0.00040 0.00000 0.00000 0.00000 - C 2.73404 0.84883 2.67832 -0.03490 0.04484 0.00576 -501.26416 -432.18298 441.18408 -0.00753 0.00000 0.00000 0.00000 - C 1.78925 1.76761 3.60649 0.00758 -0.00393 -0.02618 -647.42553 462.88041 545.48417 -0.00027 0.00000 0.00000 0.00000 - C 2.71860 2.64147 4.48813 -0.04079 -0.00927 -0.02328 650.24122 309.55221 311.46119 0.00998 0.00000 0.00000 0.00000 - C 1.77176 1.80452 0.01064 -0.01560 0.01171 -0.00638 -198.17079 722.31459 -750.40301 -0.00104 0.00000 0.00000 0.00000 - C 2.71383 2.73118 0.89396 -0.02012 -0.04898 -0.01151 1861.00664 -552.03904 1565.94370 -0.00761 0.00000 0.00000 0.00000 - C 1.76465 3.56158 1.72783 -0.03210 0.01668 0.01936 160.07341 -205.92574 -244.89121 0.00201 0.00000 0.00000 0.00000 - C 2.57276 4.48811 2.60330 0.02645 -0.02102 0.03468 -37.83566 -211.36231 -284.66742 -0.00252 0.00000 0.00000 0.00000 - C 3.59640 1.81740 1.77272 -0.02479 -0.01037 0.02478 5.91132 -101.09982 -396.37391 0.00514 0.00000 0.00000 0.00000 - C 4.42335 2.71169 2.68045 0.01412 -0.01015 0.01145 98.77824 -195.26996 149.49669 0.00759 0.00000 0.00000 0.00000 - C 3.45296 0.02903 -0.02096 0.03389 0.00219 0.00234 40.25806 -538.93994 447.26140 -0.01377 0.00000 0.00000 0.00000 - C 4.38925 0.90327 0.89394 0.02468 -0.00068 -0.03314 135.59944 663.96024 -267.88571 0.00559 0.00000 0.00000 0.00000 -16 -time= 190.000 (fs) Energy= -92.33813 (Hartree) Temperature= 468.606 (Given Temp.= 909.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03319 3.56332 3.56037 0.01128 -0.01460 -0.00620 -215.94617 978.80226 -812.16654 0.01342 0.00000 0.00000 0.00000 - C 0.90113 4.38391 4.44952 0.03036 0.03747 0.00332 -890.73015 -613.38872 482.95497 -0.00438 0.00000 0.00000 0.00000 - C -0.00654 1.71085 1.77141 0.02597 0.03254 0.01332 -883.19194 -364.36164 -772.51412 0.00113 0.00000 0.00000 0.00000 - C 0.90056 2.68005 2.67146 0.01025 -0.04104 -0.00313 215.38422 160.54189 153.39758 -0.00544 0.00000 0.00000 0.00000 - C 1.83186 -0.04086 1.79755 -0.01268 0.00936 0.00987 480.15406 33.53460 -536.50111 -0.00097 0.00000 0.00000 0.00000 - C 2.72767 0.84641 2.68291 -0.03537 0.05108 -0.00192 -637.21369 -241.88340 458.41350 -0.00802 0.00000 0.00000 0.00000 - C 1.78318 1.77201 3.61080 0.01279 -0.00277 -0.02857 -606.93025 440.24509 430.11806 -0.00083 0.00000 0.00000 0.00000 - C 2.72333 2.64414 4.49024 -0.04639 -0.01202 -0.02649 473.78489 267.18408 211.32602 0.00980 0.00000 0.00000 0.00000 - C 1.76917 1.81212 0.00298 -0.00983 0.00093 0.00666 -259.19020 760.22051 -766.07524 -0.00161 0.00000 0.00000 0.00000 - C 2.73135 2.72373 0.90892 -0.03531 -0.03679 -0.03149 1752.20667 -745.18631 1496.33950 -0.00820 0.00000 0.00000 0.00000 - C 1.76491 3.56023 1.72621 -0.02586 0.01559 0.02232 26.21030 -134.47320 -162.09586 0.00227 0.00000 0.00000 0.00000 - C 2.57348 4.48516 2.60192 0.02034 -0.01951 0.03434 71.50214 -294.59166 -138.38209 -0.00152 0.00000 0.00000 0.00000 - C 3.59545 1.81598 1.76983 -0.01863 -0.01389 0.03535 -95.74652 -142.14877 -289.16104 0.00547 0.00000 0.00000 0.00000 - C 4.42490 2.70935 2.68239 0.01499 -0.00750 0.00557 155.52364 -234.09351 194.25467 0.00792 0.00000 0.00000 0.00000 - C 3.45475 0.02381 -0.01646 0.03627 0.00861 -0.00293 178.99409 -522.21710 450.36988 -0.01419 0.00000 0.00000 0.00000 - C 4.39161 0.90979 0.88994 0.02120 -0.00795 -0.02957 235.18891 651.81588 -400.27819 0.00514 0.00000 0.00000 0.00000 -16 -time= 191.000 (fs) Energy= -92.33412 (Hartree) Temperature= 412.217 (Given Temp.= 908.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03152 3.57239 3.55209 0.01441 -0.02869 0.00851 -166.81942 907.09764 -827.93644 0.01449 0.00000 0.00000 0.00000 - C 0.89358 4.37939 4.45443 0.03506 0.04658 -0.00957 -755.05080 -451.87527 490.65482 -0.00339 0.00000 0.00000 0.00000 - C -0.01420 1.70859 1.76433 0.03215 0.02997 0.02348 -765.62594 -226.09168 -708.57128 0.00135 0.00000 0.00000 0.00000 - C 0.90311 2.67995 2.67284 0.00355 -0.03672 -0.00932 255.05748 -9.93411 138.55499 -0.00566 0.00000 0.00000 0.00000 - C 1.83609 -0.04015 1.79266 -0.01955 0.00795 0.01735 422.40523 71.73341 -489.55706 -0.00180 0.00000 0.00000 0.00000 - C 2.71992 0.84613 2.68736 -0.03405 0.05479 -0.00910 -774.71642 -28.91829 444.85790 -0.00837 0.00000 0.00000 0.00000 - C 1.77771 1.77625 3.61387 0.01739 -0.00167 -0.03065 -546.86812 423.67776 307.39050 -0.00158 0.00000 0.00000 0.00000 - C 2.72611 2.64629 4.49124 -0.04957 -0.01349 -0.02850 277.58009 214.67964 99.78876 0.00941 0.00000 0.00000 0.00000 - C 1.76620 1.81967 -0.00431 -0.00287 -0.01027 0.01889 -296.29740 754.99045 -729.54760 -0.00190 0.00000 0.00000 0.00000 - C 2.74722 2.71486 0.92241 -0.05021 -0.02232 -0.04970 1586.08623 -887.24297 1348.74270 -0.00850 0.00000 0.00000 0.00000 - C 1.76411 3.55955 1.72553 -0.01811 0.01298 0.02415 -80.21922 -68.67457 -68.53237 0.00231 0.00000 0.00000 0.00000 - C 2.57502 4.48145 2.60196 0.01426 -0.01684 0.03311 154.39206 -371.07494 4.30621 -0.00044 0.00000 0.00000 0.00000 - C 3.59374 1.81400 1.76842 -0.01144 -0.01781 0.04405 -170.97169 -197.38313 -140.49557 0.00603 0.00000 0.00000 0.00000 - C 4.42706 2.70673 2.68454 0.01454 -0.00451 -0.00056 215.40123 -261.97979 214.67986 0.00797 0.00000 0.00000 0.00000 - C 3.45801 0.01900 -0.01213 0.03760 0.01404 -0.00810 326.03749 -480.38090 432.75941 -0.01436 0.00000 0.00000 0.00000 - C 4.39480 0.91590 0.88477 0.01652 -0.01474 -0.02370 319.60919 611.37675 -517.09484 0.00446 0.00000 0.00000 0.00000 -16 -time= 192.000 (fs) Energy= -92.32976 (Hartree) Temperature= 348.006 (Given Temp.= 907.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03046 3.58019 3.54424 0.01678 -0.04045 0.02167 -105.82187 780.42008 -784.95279 0.01512 0.00000 0.00000 0.00000 - C 0.88754 4.37684 4.45889 0.03785 0.05326 -0.02093 -603.38331 -255.64707 446.42992 -0.00224 0.00000 0.00000 0.00000 - C -0.02046 1.70759 1.75828 0.03648 0.02638 0.03220 -625.81337 -100.37531 -605.15297 0.00158 0.00000 0.00000 0.00000 - C 0.90578 2.67834 2.67383 -0.00334 -0.03072 -0.01500 267.25255 -160.71706 98.76652 -0.00548 0.00000 0.00000 0.00000 - C 1.83947 -0.03911 1.78852 -0.02591 0.00709 0.02317 337.93249 103.94792 -413.51041 -0.00279 0.00000 0.00000 0.00000 - C 2.71085 0.84809 2.69139 -0.03063 0.05549 -0.01505 -907.20649 197.00014 403.01146 -0.00872 0.00000 0.00000 0.00000 - C 1.77301 1.78038 3.61565 0.02107 -0.00067 -0.03242 -469.89474 412.88406 178.20420 -0.00241 0.00000 0.00000 0.00000 - C 2.72682 2.64786 4.49106 -0.05014 -0.01376 -0.02920 71.00392 157.27061 -18.51516 0.00878 0.00000 0.00000 0.00000 - C 1.76315 1.82673 -0.01076 0.00470 -0.02116 0.02976 -305.12286 705.60864 -644.80354 -0.00196 0.00000 0.00000 0.00000 - C 2.76086 2.70515 0.93372 -0.06383 -0.00695 -0.06479 1364.16193 -970.26185 1131.05014 -0.00851 0.00000 0.00000 0.00000 - C 1.76257 3.55940 1.72584 -0.00960 0.00924 0.02456 -153.85979 -14.41883 31.39072 0.00221 0.00000 0.00000 0.00000 - C 2.57714 4.47708 2.60337 0.00887 -0.01327 0.03117 211.63462 -436.56970 140.40947 0.00061 0.00000 0.00000 0.00000 - C 3.59157 1.81132 1.76884 -0.00405 -0.02149 0.05004 -216.28586 -268.55076 42.00603 0.00667 0.00000 0.00000 0.00000 - C 4.42979 2.70395 2.68664 0.01287 -0.00135 -0.00637 273.20905 -277.80335 210.20206 0.00783 0.00000 0.00000 0.00000 - C 3.46278 0.01483 -0.00818 0.03763 0.01818 -0.01283 477.64325 -417.76283 395.13490 -0.01429 0.00000 0.00000 0.00000 - C 4.39865 0.92135 0.87867 0.01114 -0.02083 -0.01578 384.55049 544.97531 -609.67056 0.00359 0.00000 0.00000 0.00000 -16 -time= 193.000 (fs) Energy= -92.32618 (Hartree) Temperature= 289.336 (Given Temp.= 906.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03010 3.58628 3.53734 0.01778 -0.04883 0.03214 -35.91667 608.50199 -690.19562 0.01528 0.00000 0.00000 0.00000 - C 0.88311 4.37649 4.46246 0.03905 0.05726 -0.03009 -443.14604 -34.14657 356.97596 -0.00099 0.00000 0.00000 0.00000 - C -0.02517 1.70768 1.75359 0.03872 0.02229 0.03886 -471.07561 9.28518 -468.25734 0.00170 0.00000 0.00000 0.00000 - C 0.90830 2.67548 2.67419 -0.00991 -0.02363 -0.01980 251.62982 -285.90042 36.20846 -0.00497 0.00000 0.00000 0.00000 - C 1.84176 -0.03778 1.78537 -0.03161 0.00685 0.02688 228.82675 132.69978 -315.20047 -0.00381 0.00000 0.00000 0.00000 - C 2.70058 0.85234 2.69477 -0.02480 0.05297 -0.01913 -1026.94607 424.47200 338.08227 -0.00909 0.00000 0.00000 0.00000 - C 1.76922 1.78445 3.61609 0.02358 0.00011 -0.03386 -379.73536 407.44999 43.33406 -0.00316 0.00000 0.00000 0.00000 - C 2.72546 2.64886 4.48967 -0.04799 -0.01286 -0.02845 -136.03690 99.74516 -138.73455 0.00791 0.00000 0.00000 0.00000 - C 1.76032 1.83286 -0.01594 0.01229 -0.03106 0.03880 -283.57260 613.72145 -517.68869 -0.00180 0.00000 0.00000 0.00000 - C 2.77177 2.69524 0.94228 -0.07494 0.00758 -0.07571 1091.56861 -991.78428 856.08624 -0.00821 0.00000 0.00000 0.00000 - C 1.76065 3.55964 1.72716 -0.00114 0.00484 0.02348 -192.28484 24.02075 132.31781 0.00210 0.00000 0.00000 0.00000 - C 2.57960 4.47220 2.60604 0.00456 -0.00912 0.02882 246.70372 -487.89897 267.78908 0.00157 0.00000 0.00000 0.00000 - C 3.58926 1.80777 1.77132 0.00247 -0.02412 0.05255 -231.42757 -354.94742 247.81298 0.00725 0.00000 0.00000 0.00000 - C 4.43303 2.70114 2.68846 0.01033 0.00171 -0.01129 324.34835 -281.13350 182.43256 0.00763 0.00000 0.00000 0.00000 - C 3.46908 0.01143 -0.00479 0.03609 0.02089 -0.01692 629.31701 -339.66485 339.44304 -0.01401 0.00000 0.00000 0.00000 - C 4.40293 0.92591 0.87197 0.00573 -0.02606 -0.00626 427.74739 455.57970 -670.40580 0.00260 0.00000 0.00000 0.00000 -16 -time= 194.000 (fs) Energy= -92.32445 (Hartree) Temperature= 250.590 (Given Temp.= 905.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03048 3.59033 3.53179 0.01680 -0.05335 0.03933 37.52022 404.80558 -554.72305 0.01483 0.00000 0.00000 0.00000 - C 0.88031 4.37852 4.46478 0.03891 0.05836 -0.03645 -280.23679 202.56069 231.32307 0.00031 0.00000 0.00000 0.00000 - C -0.02826 1.70870 1.75053 0.03881 0.01820 0.04303 -309.42496 101.53080 -305.97383 0.00164 0.00000 0.00000 0.00000 - C 0.91040 2.67166 2.67374 -0.01582 -0.01595 -0.02336 209.65206 -381.89218 -45.65326 -0.00420 0.00000 0.00000 0.00000 - C 1.84273 -0.03617 1.78334 -0.03637 0.00719 0.02825 97.40919 160.71155 -202.99121 -0.00473 0.00000 0.00000 0.00000 - C 2.68933 0.85876 2.69734 -0.01669 0.04721 -0.02095 -1125.04321 641.55446 257.74134 -0.00937 0.00000 0.00000 0.00000 - C 1.76641 1.78852 3.61512 0.02452 0.00060 -0.03486 -280.92973 406.50350 -96.56406 -0.00371 0.00000 0.00000 0.00000 - C 2.72212 2.64932 4.48711 -0.04325 -0.01089 -0.02629 -333.54516 46.58268 -255.56235 0.00684 0.00000 0.00000 0.00000 - C 1.75800 1.83770 -0.01949 0.01919 -0.03933 0.04566 -231.74961 483.30536 -355.44881 -0.00137 0.00000 0.00000 0.00000 - C 2.77955 2.68568 0.94768 -0.08250 0.01994 -0.08156 777.76922 -956.07680 540.13823 -0.00779 0.00000 0.00000 0.00000 - C 1.75869 3.56008 1.72945 0.00665 0.00026 0.02089 -196.23282 44.20238 228.64209 0.00216 0.00000 0.00000 0.00000 - C 2.58225 4.46697 2.60990 0.00175 -0.00468 0.02628 264.45223 -523.19278 385.60099 0.00235 0.00000 0.00000 0.00000 - C 3.58706 1.80324 1.77596 0.00723 -0.02472 0.05095 -220.31762 -452.69234 463.58407 0.00757 0.00000 0.00000 0.00000 - C 4.43669 2.69841 2.68982 0.00731 0.00444 -0.01483 365.57033 -272.60558 135.11012 0.00740 0.00000 0.00000 0.00000 - C 3.47683 0.00891 -0.00210 0.03288 0.02198 -0.02023 775.54323 -251.77306 268.21711 -0.01344 0.00000 0.00000 0.00000 - C 4.40742 0.92937 0.86504 0.00093 -0.03030 0.00428 449.56341 346.47575 -693.44045 0.00151 0.00000 0.00000 0.00000 -16 -time= 195.000 (fs) Energy= -92.32522 (Hartree) Temperature= 243.085 (Given Temp.= 904.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03155 3.59217 3.52787 0.01361 -0.05395 0.04289 106.80825 184.19727 -391.63760 0.01377 0.00000 0.00000 0.00000 - C 0.87912 4.38296 4.46558 0.03763 0.05639 -0.03970 -119.25229 443.76012 80.43391 0.00156 0.00000 0.00000 0.00000 - C -0.02975 1.71047 1.74926 0.03675 0.01444 0.04439 -148.81992 176.88759 -127.87994 0.00134 0.00000 0.00000 0.00000 - C 0.91184 2.66719 2.67231 -0.02069 -0.00822 -0.02543 143.97046 -447.13595 -142.18215 -0.00334 0.00000 0.00000 0.00000 - C 1.84220 -0.03427 1.78248 -0.03993 0.00815 0.02715 -53.08815 190.52750 -86.05369 -0.00540 0.00000 0.00000 0.00000 - C 2.67740 0.86712 2.69905 -0.00658 0.03843 -0.02052 -1192.91893 836.24219 170.87744 -0.00944 0.00000 0.00000 0.00000 - C 1.76461 1.79261 3.61271 0.02372 0.00063 -0.03520 -179.39385 408.84043 -240.55435 -0.00391 0.00000 0.00000 0.00000 - C 2.71700 2.64934 4.48347 -0.03606 -0.00796 -0.02269 -511.99770 1.78714 -363.95205 0.00560 0.00000 0.00000 0.00000 - C 1.75648 1.84090 -0.02116 0.02490 -0.04530 0.04980 -152.27113 320.54229 -166.42456 -0.00070 0.00000 0.00000 0.00000 - C 2.78391 2.67695 0.94971 -0.08574 0.02897 -0.08195 435.94691 -872.40907 202.50805 -0.00733 0.00000 0.00000 0.00000 - C 1.75700 3.56054 1.73260 0.01326 -0.00414 0.01674 -168.65020 45.48162 314.67273 0.00248 0.00000 0.00000 0.00000 - C 2.58496 4.46156 2.61484 0.00055 -0.00038 0.02367 271.31800 -541.69248 493.74693 0.00292 0.00000 0.00000 0.00000 - C 3.58515 1.79770 1.78269 0.00957 -0.02266 0.04486 -190.29245 -554.08976 673.58510 0.00750 0.00000 0.00000 0.00000 - C 4.44064 2.69588 2.69055 0.00431 0.00649 -0.01665 395.28892 -253.71110 73.63790 0.00713 0.00000 0.00000 0.00000 - C 3.48594 0.00731 -0.00026 0.02804 0.02153 -0.02249 910.49129 -160.38958 184.29555 -0.01258 0.00000 0.00000 0.00000 - C 4.41195 0.93158 0.85829 -0.00278 -0.03340 0.01512 452.86078 221.16181 -675.07327 0.00040 0.00000 0.00000 0.00000 -16 -time= 196.000 (fs) Energy= -92.32853 (Hartree) Temperature= 271.502 (Given Temp.= 903.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03318 3.59179 3.52573 0.00841 -0.05092 0.04309 163.22035 -38.45631 -214.91827 0.01215 0.00000 0.00000 0.00000 - C 0.87948 4.38974 4.46474 0.03538 0.05154 -0.03965 36.11136 678.34218 -83.69728 0.00266 0.00000 0.00000 0.00000 - C -0.02972 1.71284 1.74981 0.03272 0.01132 0.04279 2.82935 237.28525 55.56334 0.00078 0.00000 0.00000 0.00000 - C 0.91242 2.66237 2.66984 -0.02415 -0.00071 -0.02579 58.48138 -481.82336 -247.72032 -0.00252 0.00000 0.00000 0.00000 - C 1.84001 -0.03202 1.78274 -0.04202 0.00962 0.02365 -218.61447 224.90996 26.12189 -0.00572 0.00000 0.00000 0.00000 - C 2.66518 0.87709 2.69992 0.00483 0.02703 -0.01816 -1222.75745 997.27264 86.31782 -0.00926 0.00000 0.00000 0.00000 - C 1.76380 1.79673 3.60885 0.02098 0.00015 -0.03474 -81.74436 412.53165 -386.73182 -0.00357 0.00000 0.00000 0.00000 - C 2.71038 2.64903 4.47889 -0.02688 -0.00432 -0.01777 -662.44595 -30.90224 -458.62576 0.00419 0.00000 0.00000 0.00000 - C 1.75598 1.84224 -0.02076 0.02888 -0.04860 0.05092 -49.66050 133.97100 39.34907 0.00009 0.00000 0.00000 0.00000 - C 2.78473 2.66941 0.94835 -0.08440 0.03423 -0.07682 81.84506 -754.07703 -136.24544 -0.00683 0.00000 0.00000 0.00000 - C 1.75586 3.56083 1.73644 0.01821 -0.00804 0.01130 -114.26897 28.68666 384.60512 0.00306 0.00000 0.00000 0.00000 - C 2.58770 4.45611 2.62077 0.00119 0.00359 0.02112 274.01972 -544.11543 592.72346 0.00322 0.00000 0.00000 0.00000 - C 3.58364 1.79121 1.79130 0.00929 -0.01785 0.03449 -151.24421 -648.76187 860.64450 0.00703 0.00000 0.00000 0.00000 - C 4.44478 2.69361 2.69060 0.00160 0.00764 -0.01644 413.79309 -227.12601 4.87555 0.00680 0.00000 0.00000 0.00000 - C 3.49622 0.00659 0.00065 0.02160 0.01960 -0.02365 1028.28918 -71.36653 91.61608 -0.01137 0.00000 0.00000 0.00000 - C 4.41637 0.93242 0.85215 -0.00495 -0.03512 0.02558 442.14642 83.62943 -613.87793 -0.00072 0.00000 0.00000 0.00000 -16 -time= 197.000 (fs) Energy= -92.33374 (Hartree) Temperature= 332.136 (Given Temp.= 902.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03517 3.58929 3.52535 0.00166 -0.04483 0.04027 198.73171 -249.50694 -37.38060 0.01006 0.00000 0.00000 0.00000 - C 0.88131 4.39870 4.46226 0.03210 0.04388 -0.03629 182.75590 895.63905 -248.43845 0.00354 0.00000 0.00000 0.00000 - C -0.02834 1.71570 1.75214 0.02697 0.00897 0.03833 138.29790 285.63252 233.24474 0.00002 0.00000 0.00000 0.00000 - C 0.91201 2.65750 2.66628 -0.02604 0.00625 -0.02438 -41.52271 -486.99463 -355.84760 -0.00187 0.00000 0.00000 0.00000 - C 1.83607 -0.02936 1.78399 -0.04236 0.01151 0.01810 -394.06309 266.15260 124.31625 -0.00569 0.00000 0.00000 0.00000 - C 2.65308 0.88824 2.70003 0.01675 0.01372 -0.01441 -1209.11186 1114.60309 11.50575 -0.00870 0.00000 0.00000 0.00000 - C 1.76384 1.80089 3.60352 0.01636 -0.00083 -0.03315 4.60553 415.47046 -532.67428 -0.00266 0.00000 0.00000 0.00000 - C 2.70261 2.64854 4.47354 -0.01636 -0.00004 -0.01183 -777.41027 -48.75014 -534.59703 0.00271 0.00000 0.00000 0.00000 - C 1.75667 1.84158 -0.01826 0.03084 -0.04895 0.04873 69.60389 -66.57930 250.65547 0.00080 0.00000 0.00000 0.00000 - C 2.78205 2.66325 0.94379 -0.07858 0.03590 -0.06666 -267.75701 -615.79790 -455.34870 -0.00621 0.00000 0.00000 0.00000 - C 1.75546 3.56078 1.74078 0.02135 -0.01120 0.00481 -39.54767 -4.29661 433.41642 0.00377 0.00000 0.00000 0.00000 - C 2.59050 4.45080 2.62760 0.00350 0.00702 0.01858 280.16723 -531.79222 683.29968 0.00324 0.00000 0.00000 0.00000 - C 3.58251 1.78395 1.80138 0.00668 -0.01058 0.02068 -113.67833 -725.83143 1007.97984 0.00614 0.00000 0.00000 0.00000 - C 4.44900 2.69164 2.68997 -0.00058 0.00775 -0.01418 422.35204 -196.38927 -63.23305 0.00641 0.00000 0.00000 0.00000 - C 3.50745 0.00669 0.00060 0.01385 0.01631 -0.02357 1122.88429 9.74662 -5.94028 -0.00982 0.00000 0.00000 0.00000 - C 4.42061 0.93181 0.84704 -0.00557 -0.03531 0.03495 423.69245 -61.30592 -510.95817 -0.00177 0.00000 0.00000 0.00000 -16 -time= 198.000 (fs) Energy= -92.33969 (Hartree) Temperature= 413.568 (Given Temp.= 901.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03724 3.58492 3.52665 -0.00585 -0.03632 0.03499 207.03800 -437.41782 129.48602 0.00771 0.00000 0.00000 0.00000 - C 0.88448 4.40955 4.45825 0.02766 0.03366 -0.02988 317.25370 1084.88596 -401.00185 0.00412 0.00000 0.00000 0.00000 - C -0.02583 1.71895 1.75609 0.01986 0.00729 0.03129 251.17433 325.19926 394.16562 -0.00083 0.00000 0.00000 0.00000 - C 0.91051 2.65286 2.66168 -0.02622 0.01251 -0.02121 -150.06856 -464.74743 -459.82762 -0.00143 0.00000 0.00000 0.00000 - C 1.83034 -0.02620 1.78599 -0.04067 0.01367 0.01089 -573.11174 316.11216 200.43390 -0.00530 0.00000 0.00000 0.00000 - C 2.64159 0.90004 2.69955 0.02825 -0.00087 -0.00988 -1149.19353 1180.37694 -48.23191 -0.00767 0.00000 0.00000 0.00000 - C 1.76457 1.80504 3.59678 0.01016 -0.00231 -0.03024 72.40606 415.38447 -674.44645 -0.00125 0.00000 0.00000 0.00000 - C 2.69409 2.64805 4.46766 -0.00520 0.00461 -0.00516 -851.54142 -49.19598 -587.85986 0.00124 0.00000 0.00000 0.00000 - C 1.75865 1.83887 -0.01371 0.03077 -0.04632 0.04314 197.99923 -270.15666 454.88038 0.00128 0.00000 0.00000 0.00000 - C 2.77609 2.65854 0.93644 -0.06907 0.03444 -0.05238 -596.13313 -471.49432 -735.56721 -0.00539 0.00000 0.00000 0.00000 - C 1.75595 3.56028 1.74534 0.02259 -0.01346 -0.00228 48.61933 -50.70636 456.75732 0.00445 0.00000 0.00000 0.00000 - C 2.59347 4.44573 2.63526 0.00729 0.00968 0.01601 296.73505 -506.69663 765.77570 0.00296 0.00000 0.00000 0.00000 - C 3.58164 1.77620 1.81239 0.00258 -0.00170 0.00457 -86.99232 -775.29969 1101.68072 0.00480 0.00000 0.00000 0.00000 - C 4.45323 2.68999 2.68874 -0.00219 0.00677 -0.01017 423.11188 -165.63315 -122.58384 0.00598 0.00000 0.00000 0.00000 - C 3.51934 0.00747 -0.00044 0.00514 0.01192 -0.02223 1188.97557 77.64024 -103.79544 -0.00799 0.00000 0.00000 0.00000 - C 4.42465 0.92972 0.84334 -0.00465 -0.03392 0.04260 403.72754 -208.25100 -369.86546 -0.00266 0.00000 0.00000 0.00000 -16 -time= 199.000 (fs) Energy= -92.34507 (Hartree) Temperature= 499.593 (Given Temp.= 900.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03908 3.57899 3.52941 -0.01332 -0.02608 0.02778 184.70406 -592.70432 276.19287 0.00528 0.00000 0.00000 0.00000 - C 0.88883 4.42190 4.45296 0.02189 0.02131 -0.02068 435.31282 1235.86732 -529.27475 0.00429 0.00000 0.00000 0.00000 - C -0.02247 1.72254 1.76137 0.01184 0.00626 0.02208 336.14712 358.88011 528.19652 -0.00161 0.00000 0.00000 0.00000 - C 0.90790 2.64868 2.65615 -0.02471 0.01794 -0.01639 -260.67272 -417.37243 -552.65669 -0.00116 0.00000 0.00000 0.00000 - C 1.82286 -0.02243 1.78847 -0.03678 0.01592 0.00256 -748.04411 376.20727 247.72496 -0.00452 0.00000 0.00000 0.00000 - C 2.63116 0.91193 2.69865 0.03843 -0.01592 -0.00522 -1043.61806 1188.83809 -89.80995 -0.00625 0.00000 0.00000 0.00000 - C 1.76572 1.80914 3.58871 0.00281 -0.00416 -0.02592 115.22776 410.10870 -806.98258 0.00055 0.00000 0.00000 0.00000 - C 2.68527 2.64775 4.46151 0.00584 0.00943 0.00178 -881.91696 -30.42659 -615.27021 -0.00015 0.00000 0.00000 0.00000 - C 1.76193 1.83422 -0.00732 0.02886 -0.04088 0.03419 327.76546 -465.29682 638.74604 0.00145 0.00000 0.00000 0.00000 - C 2.76720 2.65521 0.92683 -0.05669 0.03075 -0.03515 -889.32198 -333.09317 -960.73782 -0.00426 0.00000 0.00000 0.00000 - C 1.75738 3.55921 1.74986 0.02198 -0.01467 -0.00950 142.88077 -107.04304 451.92667 0.00486 0.00000 0.00000 0.00000 - C 2.59677 4.44101 2.64366 0.01209 0.01149 0.01325 329.90785 -471.54712 840.06070 0.00233 0.00000 0.00000 0.00000 - C 3.58086 1.76830 1.82371 -0.00201 0.00776 -0.01236 -77.25733 -790.14809 1131.85149 0.00300 0.00000 0.00000 0.00000 - C 4.45741 2.68860 2.68708 -0.00344 0.00487 -0.00487 418.17524 -139.09618 -166.09443 0.00549 0.00000 0.00000 0.00000 - C 3.53156 0.00875 -0.00242 -0.00397 0.00673 -0.01949 1222.30068 128.07658 -197.24253 -0.00595 0.00000 0.00000 0.00000 - C 4.42853 0.92621 0.84137 -0.00258 -0.03094 0.04799 388.40941 -351.25029 -196.63029 -0.00335 0.00000 0.00000 0.00000 -16 -time= 200.000 (fs) Energy= -92.34869 (Hartree) Temperature= 573.379 (Given Temp.= 899.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04040 3.57191 3.53336 -0.02008 -0.01476 0.01924 131.48529 -708.32595 395.06945 0.00289 0.00000 0.00000 0.00000 - C 0.89415 4.43530 4.44674 0.01472 0.00735 -0.00930 531.56584 1339.52706 -621.73808 0.00404 0.00000 0.00000 0.00000 - C -0.01857 1.72643 1.76763 0.00334 0.00567 0.01134 389.40121 389.32378 626.43323 -0.00215 0.00000 0.00000 0.00000 - C 0.90423 2.64520 2.64988 -0.02162 0.02242 -0.01022 -366.68115 -347.77748 -627.54650 -0.00088 0.00000 0.00000 0.00000 - C 1.81376 -0.01796 1.79108 -0.03066 0.01803 -0.00619 -910.17103 447.04832 261.38409 -0.00345 0.00000 0.00000 0.00000 - C 2.62219 0.92330 2.69753 0.04659 -0.03060 -0.00086 -896.46574 1137.06872 -112.60800 -0.00448 0.00000 0.00000 0.00000 - C 1.76700 1.81312 3.57946 -0.00492 -0.00618 -0.02011 128.23875 397.82394 -924.57954 0.00245 0.00000 0.00000 0.00000 - C 2.67659 2.64783 4.45536 0.01579 0.01406 0.00842 -868.38855 8.46951 -615.34981 -0.00140 0.00000 0.00000 0.00000 - C 1.76645 1.82781 0.00057 0.02550 -0.03303 0.02232 451.73200 -640.91284 788.68228 0.00136 0.00000 0.00000 0.00000 - C 2.75584 2.65312 0.91564 -0.04237 0.02565 -0.01616 -1135.95934 -209.15980 -1118.60733 -0.00265 0.00000 0.00000 0.00000 - C 1.75974 3.55751 1.75404 0.01968 -0.01477 -0.01623 235.98010 -169.31397 417.86691 0.00480 0.00000 0.00000 0.00000 - C 2.60061 4.43672 2.65271 0.01747 0.01236 0.01011 384.11896 -429.42905 905.33138 0.00135 0.00000 0.00000 0.00000 - C 3.58000 1.76063 1.83465 -0.00623 0.01688 -0.02857 -86.62947 -767.40578 1094.15599 0.00091 0.00000 0.00000 0.00000 - C 4.46150 2.68739 2.68520 -0.00454 0.00221 0.00098 408.89678 -120.46531 -188.36340 0.00484 0.00000 0.00000 0.00000 - C 3.54377 0.01033 -0.00522 -0.01284 0.00107 -0.01537 1220.53502 157.67578 -280.73327 -0.00380 0.00000 0.00000 0.00000 - C 4.43235 0.92137 0.84138 0.00016 -0.02637 0.05073 382.34132 -484.14692 0.60259 -0.00384 0.00000 0.00000 0.00000 -16 -time= 201.000 (fs) Energy= -92.34980 (Hartree) Temperature= 621.678 (Given Temp.= 898.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04090 3.56411 3.53816 -0.02551 -0.00294 0.00991 49.72075 -779.48084 480.56176 0.00054 0.00000 0.00000 0.00000 - C 0.90015 4.44918 4.44005 0.00615 -0.00753 0.00360 600.15511 1388.53948 -669.03688 0.00350 0.00000 0.00000 0.00000 - C -0.01449 1.73061 1.77445 -0.00512 0.00541 -0.00018 408.66522 418.30061 682.19738 -0.00237 0.00000 0.00000 0.00000 - C 0.89961 2.64261 2.64309 -0.01719 0.02587 -0.00316 -461.73328 -259.22219 -678.73302 -0.00041 0.00000 0.00000 0.00000 - C 1.80326 -0.01268 1.79347 -0.02244 0.01972 -0.01458 -1050.30251 528.23626 239.15355 -0.00223 0.00000 0.00000 0.00000 - C 2.61504 0.93355 2.69635 0.05212 -0.04408 0.00276 -714.83799 1025.28674 -117.77442 -0.00254 0.00000 0.00000 0.00000 - C 1.76810 1.81689 3.56925 -0.01223 -0.00827 -0.01285 109.51574 377.54942 -1021.01441 0.00412 0.00000 0.00000 0.00000 - C 2.66844 2.64850 4.44947 0.02405 0.01828 0.01425 -814.56390 67.13368 -588.78396 -0.00244 0.00000 0.00000 0.00000 - C 1.77209 1.81994 0.00949 0.02117 -0.02334 0.00813 564.07954 -787.19719 892.39234 0.00120 0.00000 0.00000 0.00000 - C 2.74256 2.65206 0.90363 -0.02691 0.01982 0.00340 -1327.95946 -105.25673 -1201.27706 -0.00061 0.00000 0.00000 0.00000 - C 1.76295 3.55518 1.75760 0.01601 -0.01376 -0.02179 321.15164 -233.12100 356.02680 0.00419 0.00000 0.00000 0.00000 - C 2.60523 4.43288 2.66231 0.02292 0.01224 0.00626 462.10773 -383.88276 959.80299 0.00003 0.00000 0.00000 0.00000 - C 3.57886 1.75355 1.84456 -0.00934 0.02487 -0.04292 -113.75241 -707.69129 990.23529 -0.00119 0.00000 0.00000 0.00000 - C 4.46546 2.68626 2.68333 -0.00574 -0.00089 0.00664 395.62824 -112.92623 -186.90141 0.00396 0.00000 0.00000 0.00000 - C 3.55561 0.01197 -0.00871 -0.02083 -0.00479 -0.00984 1183.84670 164.30347 -348.59609 -0.00160 0.00000 0.00000 0.00000 - C 4.43624 0.91536 0.84350 0.00294 -0.02051 0.05055 388.27888 -600.57144 211.74713 -0.00415 0.00000 0.00000 0.00000 -16 -time= 202.000 (fs) Energy= -92.34827 (Hartree) Temperature= 637.645 (Given Temp.= 897.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04034 3.55608 3.54345 -0.02936 0.00875 0.00034 -55.80809 -803.52261 529.05853 -0.00179 0.00000 0.00000 0.00000 - C 0.90650 4.46297 4.43341 -0.00371 -0.02260 0.01717 634.82943 1378.12687 -664.20619 0.00282 0.00000 0.00000 0.00000 - C -0.01055 1.73508 1.78137 -0.01315 0.00536 -0.01171 393.51688 447.13911 691.71991 -0.00218 0.00000 0.00000 0.00000 - C 0.89421 2.64106 2.63607 -0.01185 0.02823 0.00429 -540.34704 -155.40787 -702.19655 0.00033 0.00000 0.00000 0.00000 - C 1.79166 -0.00650 1.79529 -0.01252 0.02070 -0.02201 -1159.67640 618.35603 181.98586 -0.00109 0.00000 0.00000 0.00000 - C 2.60996 0.94212 2.69527 0.05480 -0.05557 0.00539 -508.55361 857.13958 -108.09334 -0.00055 0.00000 0.00000 0.00000 - C 1.76870 1.82038 3.55835 -0.01833 -0.01024 -0.00433 60.19022 348.78289 -1090.01539 0.00526 0.00000 0.00000 0.00000 - C 2.66117 2.64995 4.44409 0.02990 0.02178 0.01874 -726.70431 144.27700 -538.39056 -0.00327 0.00000 0.00000 0.00000 - C 1.77870 1.81098 0.01889 0.01626 -0.01253 -0.00740 660.80397 -896.35214 939.69586 0.00132 0.00000 0.00000 0.00000 - C 2.72796 2.65182 0.89158 -0.01096 0.01394 0.02229 -1460.17147 -24.30255 -1205.34256 0.00159 0.00000 0.00000 0.00000 - C 1.76688 3.55224 1.76031 0.01134 -0.01166 -0.02566 392.68456 -294.00203 270.58237 0.00304 0.00000 0.00000 0.00000 - C 2.61088 4.42949 2.67231 0.02784 0.01129 0.00161 564.56732 -338.72981 1000.36568 -0.00162 0.00000 0.00000 0.00000 - C 3.57732 1.74740 1.85282 -0.01108 0.03116 -0.05445 -154.38720 -614.82884 826.36195 -0.00300 0.00000 0.00000 0.00000 - C 4.46924 2.68508 2.68171 -0.00713 -0.00409 0.01124 377.70465 -118.38013 -162.13238 0.00283 0.00000 0.00000 0.00000 - C 3.56675 0.01344 -0.01266 -0.02735 -0.01052 -0.00281 1114.96069 146.81528 -394.89418 0.00056 0.00000 0.00000 0.00000 - C 4.44030 0.90841 0.84775 0.00517 -0.01361 0.04739 406.39039 -695.11078 425.50098 -0.00424 0.00000 0.00000 0.00000 -16 -time= 203.000 (fs) Energy= -92.34450 (Hartree) Temperature= 622.218 (Given Temp.= 896.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03855 3.54827 3.54885 -0.03149 0.01965 -0.00878 -179.09499 -780.36247 539.15933 -0.00403 0.00000 0.00000 0.00000 - C 0.91280 4.47603 4.42737 -0.01440 -0.03691 0.03032 629.83387 1306.45580 -603.56932 0.00210 0.00000 0.00000 0.00000 - C -0.00710 1.73985 1.78791 -0.02031 0.00539 -0.02241 345.18170 476.73657 654.22845 -0.00162 0.00000 0.00000 0.00000 - C 0.88823 2.64065 2.62911 -0.00601 0.02942 0.01158 -598.58123 -40.39821 -695.85294 0.00135 0.00000 0.00000 0.00000 - C 1.77935 0.00065 1.79623 -0.00138 0.02055 -0.02774 -1230.86678 714.68667 93.21752 -0.00021 0.00000 0.00000 0.00000 - C 2.60707 0.94852 2.69439 0.05456 -0.06432 0.00691 -288.45439 639.47378 -87.40895 0.00141 0.00000 0.00000 0.00000 - C 1.76854 1.82350 3.54709 -0.02241 -0.01201 0.00514 -15.20582 311.74114 -1126.00701 0.00576 0.00000 0.00000 0.00000 - C 2.65503 2.65232 4.43939 0.03314 0.02424 0.02154 -613.95542 237.32059 -469.12533 -0.00389 0.00000 0.00000 0.00000 - C 1.78609 1.80134 0.02813 0.01109 -0.00145 -0.02317 739.46438 -963.39097 924.24792 0.00186 0.00000 0.00000 0.00000 - C 2.71266 2.65215 0.88026 0.00497 0.00834 0.03939 -1529.78829 33.30583 -1132.24131 0.00361 0.00000 0.00000 0.00000 - C 1.77134 3.54877 1.76199 0.00607 -0.00865 -0.02725 446.42149 -347.53866 168.05378 0.00141 0.00000 0.00000 0.00000 - C 2.61778 4.42652 2.68255 0.03169 0.00962 -0.00399 689.92583 -297.32696 1023.49022 -0.00345 0.00000 0.00000 0.00000 - C 3.57528 1.74245 1.85895 -0.01133 0.03547 -0.06255 -203.06606 -495.13269 612.91804 -0.00426 0.00000 0.00000 0.00000 - C 4.47278 2.68370 2.68053 -0.00876 -0.00704 0.01420 354.22053 -137.47197 -117.98120 0.00149 0.00000 0.00000 0.00000 - C 3.57695 0.01449 -0.01679 -0.03200 -0.01583 0.00555 1019.29877 105.26627 -413.13200 0.00256 0.00000 0.00000 0.00000 - C 4.44465 0.90078 0.85405 0.00633 -0.00602 0.04137 434.66641 -763.36471 630.00280 -0.00410 0.00000 0.00000 0.00000 -16 -time= 204.000 (fs) Energy= -92.33942 (Hartree) Temperature= 583.559 (Given Temp.= 895.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03541 3.54115 3.55397 -0.03184 0.02924 -0.01688 -313.59341 -712.41432 512.09353 -0.00616 0.00000 0.00000 0.00000 - C 0.91861 4.48779 4.42249 -0.02532 -0.04934 0.04177 581.03896 1175.62774 -487.84145 0.00154 0.00000 0.00000 0.00000 - C -0.00443 1.74493 1.79364 -0.02623 0.00542 -0.03160 266.64761 507.58052 572.36478 -0.00070 0.00000 0.00000 0.00000 - C 0.88188 2.64147 2.62251 -0.00010 0.02943 0.01817 -634.24605 81.48050 -659.96723 0.00250 0.00000 0.00000 0.00000 - C 1.76677 0.00878 1.79602 0.01032 0.01893 -0.03118 -1258.45831 813.01998 -20.85402 0.00037 0.00000 0.00000 0.00000 - C 2.60641 0.95234 2.69379 0.05158 -0.06971 0.00729 -65.92612 382.45780 -60.18171 0.00326 0.00000 0.00000 0.00000 - C 1.76746 1.82617 3.53584 -0.02403 -0.01368 0.01515 -108.87227 267.07003 -1124.63732 0.00571 0.00000 0.00000 0.00000 - C 2.65017 2.65575 4.43552 0.03356 0.02558 0.02237 -486.58449 342.54959 -387.62991 -0.00444 0.00000 0.00000 0.00000 - C 1.79408 1.79148 0.03657 0.00570 0.00905 -0.03784 798.93870 -986.69240 844.00959 0.00261 0.00000 0.00000 0.00000 - C 2.69730 2.65284 0.87038 0.02021 0.00319 0.05373 -1536.22162 68.56004 -988.09170 0.00523 0.00000 0.00000 0.00000 - C 1.77614 3.54487 1.76256 0.00068 -0.00492 -0.02623 479.75202 -389.92992 57.33895 -0.00041 0.00000 0.00000 0.00000 - C 2.62612 4.42389 2.69280 0.03412 0.00754 -0.01062 834.45471 -262.60256 1025.02044 -0.00534 0.00000 0.00000 0.00000 - C 3.57275 1.73889 1.86258 -0.01026 0.03771 -0.06692 -253.88477 -356.08541 362.87334 -0.00488 0.00000 0.00000 0.00000 - C 4.47602 2.68201 2.67992 -0.01049 -0.00942 0.01504 324.06147 -169.41435 -60.88619 0.00014 0.00000 0.00000 0.00000 - C 3.58599 0.01490 -0.02076 -0.03449 -0.02050 0.01499 904.02488 40.97333 -397.37185 0.00438 0.00000 0.00000 0.00000 - C 4.44933 0.89276 0.86219 0.00615 0.00195 0.03270 468.86869 -802.18058 813.76075 -0.00381 0.00000 0.00000 0.00000 -16 -time= 205.000 (fs) Energy= -92.33414 (Hartree) Temperature= 534.890 (Given Temp.= 894.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03089 3.53511 3.55848 -0.03057 0.03706 -0.02339 -452.45010 -604.25383 451.53548 -0.00823 0.00000 0.00000 0.00000 - C 0.92347 4.49771 4.41926 -0.03560 -0.05880 0.05032 486.70531 992.27978 -322.89948 0.00133 0.00000 0.00000 0.00000 - C -0.00281 1.75033 1.79815 -0.03052 0.00544 -0.03860 162.40070 539.91777 451.55361 0.00050 0.00000 0.00000 0.00000 - C 0.87541 2.64353 2.61654 0.00540 0.02822 0.02358 -646.82564 205.78782 -596.86883 0.00364 0.00000 0.00000 0.00000 - C 1.75437 0.01786 1.79450 0.02206 0.01538 -0.03184 -1239.61135 907.62428 -151.39258 0.00060 0.00000 0.00000 0.00000 - C 2.60790 0.95333 2.69348 0.04614 -0.07124 0.00650 148.23284 98.71267 -30.88297 0.00496 0.00000 0.00000 0.00000 - C 1.76534 1.82832 3.52501 -0.02299 -0.01518 0.02529 -211.17909 215.01521 -1083.12795 0.00519 0.00000 0.00000 0.00000 - C 2.64661 2.66030 4.43250 0.03141 0.02568 0.02126 -355.76302 455.85467 -301.71945 -0.00504 0.00000 0.00000 0.00000 - C 1.80246 1.78180 0.04359 0.00012 0.01807 -0.04994 838.28604 -968.12780 702.38074 0.00322 0.00000 0.00000 0.00000 - C 2.68248 2.65367 0.86255 0.03429 -0.00139 0.06436 -1481.43373 83.08006 -782.86768 0.00652 0.00000 0.00000 0.00000 - C 1.78106 3.54068 1.76205 -0.00445 -0.00069 -0.02241 491.99355 -418.12051 -51.04884 -0.00216 0.00000 0.00000 0.00000 - C 2.63605 4.42153 2.70280 0.03470 0.00535 -0.01819 993.13903 -236.32533 1000.52267 -0.00713 0.00000 0.00000 0.00000 - C 3.56973 1.73683 1.86348 -0.00812 0.03783 -0.06749 -301.49432 -205.66762 90.54242 -0.00500 0.00000 0.00000 0.00000 - C 4.47889 2.67989 2.67993 -0.01218 -0.01099 0.01352 286.66283 -212.15152 0.71947 -0.00112 0.00000 0.00000 0.00000 - C 3.59376 0.01446 -0.02419 -0.03460 -0.02434 0.02509 777.62646 -43.93952 -342.45986 0.00609 0.00000 0.00000 0.00000 - C 4.45437 0.88466 0.87185 0.00455 0.00994 0.02186 503.71052 -809.68614 966.01326 -0.00338 0.00000 0.00000 0.00000 -16 -time= 206.000 (fs) Energy= -92.32975 (Hartree) Temperature= 491.087 (Given Temp.= 893.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02499 3.53048 3.56212 -0.02788 0.04280 -0.02788 -589.61609 -462.24389 363.33279 -0.01019 0.00000 0.00000 0.00000 - C 0.92696 4.50538 4.41807 -0.04445 -0.06439 0.05479 348.32658 767.45683 -119.44655 0.00143 0.00000 0.00000 0.00000 - C -0.00242 1.75607 1.80115 -0.03288 0.00539 -0.04300 38.39608 573.96569 299.84071 0.00185 0.00000 0.00000 0.00000 - C 0.86904 2.64681 2.61143 0.01002 0.02585 0.02748 -637.81508 327.93970 -510.90611 0.00465 0.00000 0.00000 0.00000 - C 1.74264 0.02776 1.79163 0.03323 0.00960 -0.02946 -1173.49491 990.92627 -287.60718 0.00066 0.00000 0.00000 0.00000 - C 2.61134 0.95136 2.69344 0.03856 -0.06858 0.00456 344.22027 -196.96580 -4.36237 0.00650 0.00000 0.00000 0.00000 - C 1.76223 1.82988 3.51501 -0.01931 -0.01667 0.03495 -311.58988 156.03687 -1000.28607 0.00427 0.00000 0.00000 0.00000 - C 2.64429 2.66603 4.43031 0.02697 0.02456 0.01834 -231.95148 572.67959 -219.24604 -0.00569 0.00000 0.00000 0.00000 - C 1.81103 1.77266 0.04868 -0.00577 0.02485 -0.05829 856.56200 -913.14372 508.58139 0.00355 0.00000 0.00000 0.00000 - C 2.66879 2.65446 0.85724 0.04659 -0.00544 0.07058 -1369.33424 78.94040 -530.46888 0.00745 0.00000 0.00000 0.00000 - C 1.78590 3.53639 1.76059 -0.00891 0.00371 -0.01591 483.87775 -429.89770 -145.75530 -0.00358 0.00000 0.00000 0.00000 - C 2.64764 4.41934 2.71226 0.03325 0.00348 -0.02643 1159.16968 -219.04621 945.64370 -0.00871 0.00000 0.00000 0.00000 - C 3.56631 1.73631 1.86159 -0.00522 0.03599 -0.06436 -341.67182 -52.03635 -189.49265 -0.00476 0.00000 0.00000 0.00000 - C 4.48131 2.67726 2.68050 -0.01361 -0.01151 0.00975 241.92754 -262.61903 57.24692 -0.00234 0.00000 0.00000 0.00000 - C 3.60026 0.01299 -0.02664 -0.03250 -0.02720 0.03529 649.55211 -146.64202 -244.82797 0.00773 0.00000 0.00000 0.00000 - C 4.45971 0.87681 0.88263 0.00171 0.01768 0.00944 533.44147 -785.35064 1077.75362 -0.00283 0.00000 0.00000 0.00000 -16 -time= 207.000 (fs) Energy= -92.32699 (Hartree) Temperature= 464.975 (Given Temp.= 892.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01779 3.52754 3.56467 -0.02389 0.04620 -0.03007 -719.76798 -293.94423 255.15514 -0.01191 0.00000 0.00000 0.00000 - C 0.92866 4.51054 4.41914 -0.05108 -0.06554 0.05432 170.53055 515.83431 106.96556 0.00174 0.00000 0.00000 0.00000 - C -0.00341 1.76216 1.80242 -0.03315 0.00527 -0.04453 -98.18342 609.71647 126.94574 0.00317 0.00000 0.00000 0.00000 - C 0.86293 2.65124 2.60736 0.01356 0.02242 0.02987 -610.57920 443.58002 -407.70850 0.00545 0.00000 0.00000 0.00000 - C 1.73202 0.03830 1.78745 0.04328 0.00150 -0.02399 -1061.54557 1053.90137 -417.40587 0.00064 0.00000 0.00000 0.00000 - C 2.61647 0.94648 2.69358 0.02929 -0.06164 0.00148 513.49181 -488.36894 14.63507 0.00786 0.00000 0.00000 0.00000 - C 1.75823 1.83078 3.50624 -0.01352 -0.01820 0.04364 -399.47976 89.89383 -877.13965 0.00302 0.00000 0.00000 0.00000 - C 2.64305 2.67292 4.42883 0.02077 0.02222 0.01404 -124.47049 688.57622 -147.55305 -0.00633 0.00000 0.00000 0.00000 - C 1.81955 1.76436 0.05144 -0.01207 0.02905 -0.06206 852.25629 -830.30815 276.56154 0.00349 0.00000 0.00000 0.00000 - C 2.65673 2.65504 0.85477 0.05674 -0.00912 0.07195 -1206.01184 57.95851 -247.49565 0.00800 0.00000 0.00000 0.00000 - C 1.79048 3.53214 1.75844 -0.01241 0.00810 -0.00700 457.82381 -424.34521 -215.61341 -0.00448 0.00000 0.00000 0.00000 - C 2.66089 4.41724 2.72083 0.02955 0.00221 -0.03485 1324.99234 -209.56520 856.95738 -0.01007 0.00000 0.00000 0.00000 - C 3.56260 1.73728 1.85696 -0.00175 0.03233 -0.05779 -371.32099 97.26506 -462.97486 -0.00431 0.00000 0.00000 0.00000 - C 4.48321 2.67409 2.68149 -0.01465 -0.01099 0.00418 190.64238 -316.85368 99.39705 -0.00346 0.00000 0.00000 0.00000 - C 3.60555 0.01036 -0.02766 -0.02842 -0.02891 0.04473 528.66938 -263.79149 -102.85084 0.00935 0.00000 0.00000 0.00000 - C 4.46524 0.86951 0.89405 -0.00220 0.02488 -0.00393 552.95268 -729.54889 1142.12436 -0.00216 0.00000 0.00000 0.00000 -16 -time= 208.000 (fs) Energy= -92.32609 (Hartree) Temperature= 463.982 (Given Temp.= 891.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00941 3.52647 3.56602 -0.01865 0.04707 -0.02970 -837.89895 -107.87261 135.69521 -0.01325 0.00000 0.00000 0.00000 - C 0.92827 4.51309 4.42251 -0.05513 -0.06209 0.04856 -39.04946 254.46334 337.08470 0.00226 0.00000 0.00000 0.00000 - C -0.00580 1.76863 1.80186 -0.03124 0.00493 -0.04314 -239.43065 647.14693 -56.29695 0.00427 0.00000 0.00000 0.00000 - C 0.85724 2.65673 2.60443 0.01584 0.01807 0.03063 -569.15681 548.63949 -292.91236 0.00595 0.00000 0.00000 0.00000 - C 1.72295 0.04917 1.78217 0.05186 -0.00878 -0.01559 -907.07018 1086.74837 -528.34346 0.00055 0.00000 0.00000 0.00000 - C 2.62296 0.93889 2.69380 0.01873 -0.05066 -0.00256 649.00620 -758.65803 21.21736 0.00897 0.00000 0.00000 0.00000 - C 1.75357 1.83094 3.49907 -0.00621 -0.01965 0.05087 -466.12694 16.01211 -716.51084 0.00152 0.00000 0.00000 0.00000 - C 2.64264 2.68091 4.42791 0.01337 0.01871 0.00883 -40.66218 798.97610 -92.46535 -0.00683 0.00000 0.00000 0.00000 - C 1.82778 1.75707 0.05168 -0.01875 0.03061 -0.06107 823.14500 -729.50091 23.68175 0.00306 0.00000 0.00000 0.00000 - C 2.64674 2.65525 0.85524 0.06431 -0.01228 0.06828 -998.79485 21.31289 47.52218 0.00811 0.00000 0.00000 0.00000 - C 1.79465 3.52813 1.75593 -0.01472 0.01224 0.00375 417.36348 -401.05710 -250.32887 -0.00472 0.00000 0.00000 0.00000 - C 2.67571 4.41519 2.72815 0.02361 0.00173 -0.04282 1481.99103 -205.50315 732.62101 -0.01117 0.00000 0.00000 0.00000 - C 3.55872 1.73964 1.84979 0.00207 0.02707 -0.04816 -388.01227 235.11875 -716.55912 -0.00378 0.00000 0.00000 0.00000 - C 4.48455 2.67038 2.68269 -0.01518 -0.00942 -0.00258 134.10593 -370.76055 119.41070 -0.00446 0.00000 0.00000 0.00000 - C 3.60978 0.00644 -0.02685 -0.02286 -0.02931 0.05254 422.94815 -391.40987 81.81585 0.01098 0.00000 0.00000 0.00000 - C 4.47081 0.86308 0.90559 -0.00674 0.03142 -0.01758 557.64252 -643.65575 1154.36818 -0.00146 0.00000 0.00000 0.00000 -16 -time= 209.000 (fs) Energy= -92.32673 (Hartree) Temperature= 488.708 (Given Temp.= 890.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00003 3.52733 3.56617 -0.01229 0.04526 -0.02665 -938.94580 86.55133 14.84940 -0.01416 0.00000 0.00000 0.00000 - C 0.92556 4.51310 4.42801 -0.05643 -0.05437 0.03771 -271.22058 1.27068 549.70382 0.00299 0.00000 0.00000 0.00000 - C -0.00957 1.77549 1.79947 -0.02724 0.00443 -0.03902 -376.94201 685.52859 -238.68218 0.00500 0.00000 0.00000 0.00000 - C 0.85206 2.66312 2.60270 0.01691 0.01290 0.03003 -518.38007 639.40090 -172.58411 0.00613 0.00000 0.00000 0.00000 - C 1.71581 0.05997 1.77609 0.05859 -0.02082 -0.00487 -714.50152 1079.62487 -608.14362 0.00045 0.00000 0.00000 0.00000 - C 2.63041 0.92897 2.69391 0.00727 -0.03620 -0.00750 745.09955 -991.51736 10.99946 0.00979 0.00000 0.00000 0.00000 - C 1.74852 1.83028 3.49384 0.00183 -0.02086 0.05614 -504.91532 -65.83158 -522.88455 -0.00007 0.00000 0.00000 0.00000 - C 2.64278 2.68990 4.42733 0.00536 0.01399 0.00331 14.18462 899.22555 -58.06254 -0.00710 0.00000 0.00000 0.00000 - C 1.83545 1.75086 0.04936 -0.02548 0.02987 -0.05558 766.90603 -621.00074 -231.67274 0.00227 0.00000 0.00000 0.00000 - C 2.63917 2.65496 0.85859 0.06877 -0.01487 0.05971 -756.57788 -29.48331 334.87875 0.00791 0.00000 0.00000 0.00000 - C 1.79832 3.52453 1.75352 -0.01573 0.01590 0.01548 366.97148 -360.61069 -241.51118 -0.00425 0.00000 0.00000 0.00000 - C 2.69193 4.41315 2.73388 0.01558 0.00208 -0.04972 1621.19750 -203.73829 573.07008 -0.01207 0.00000 0.00000 0.00000 - C 3.55482 1.74319 1.84041 0.00621 0.02044 -0.03604 -389.98438 355.04444 -937.96886 -0.00331 0.00000 0.00000 0.00000 - C 4.48529 2.66618 2.68380 -0.01512 -0.00702 -0.00977 74.04082 -420.25725 111.78273 -0.00534 0.00000 0.00000 0.00000 - C 3.61316 0.00119 -0.02380 -0.01633 -0.02821 0.05780 338.55608 -524.80687 304.16962 0.01259 0.00000 0.00000 0.00000 - C 4.47626 0.85778 0.91671 -0.01143 0.03689 -0.03067 544.51147 -529.40027 1112.05592 -0.00083 0.00000 0.00000 0.00000 -16 -time= 210.000 (fs) Energy= -92.32825 (Hartree) Temperature= 533.635 (Given Temp.= 889.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01016 3.53012 3.56521 -0.00479 0.04070 -0.02110 -1018.06203 279.09847 -96.58930 -0.01461 0.00000 0.00000 0.00000 - C 0.92040 4.51083 4.43524 -0.05519 -0.04319 0.02268 -516.00254 -226.61516 723.82922 0.00395 0.00000 0.00000 0.00000 - C -0.01459 1.78273 1.79538 -0.02144 0.00368 -0.03264 -502.33434 724.27806 -409.44244 0.00527 0.00000 0.00000 0.00000 - C 0.84743 2.67025 2.60218 0.01684 0.00731 0.02842 -462.72306 712.33405 -51.74753 0.00603 0.00000 0.00000 0.00000 - C 1.71091 0.07021 1.76962 0.06319 -0.03374 0.00726 -489.70936 1023.95967 -646.41278 0.00035 0.00000 0.00000 0.00000 - C 2.63839 0.91725 2.69370 -0.00464 -0.01895 -0.01296 797.23029 -1172.16434 -20.22413 0.01037 0.00000 0.00000 0.00000 - C 1.74340 1.82873 3.49082 0.00971 -0.02157 0.05904 -512.11774 -155.08986 -302.74400 -0.00170 0.00000 0.00000 0.00000 - C 2.64315 2.69974 4.42687 -0.00276 0.00802 -0.00185 36.96893 984.32300 -45.96602 -0.00710 0.00000 0.00000 0.00000 - C 1.84228 1.74572 0.04465 -0.03167 0.02728 -0.04651 682.29380 -513.69200 -471.68789 0.00115 0.00000 0.00000 0.00000 - C 2.63427 2.65403 0.86454 0.06968 -0.01667 0.04683 -490.29905 -92.57242 595.05293 0.00751 0.00000 0.00000 0.00000 - C 1.80143 3.52148 1.75168 -0.01532 0.01907 0.02729 311.59056 -304.27116 -183.74106 -0.00324 0.00000 0.00000 0.00000 - C 2.70926 4.41114 2.73770 0.00593 0.00308 -0.05483 1733.78183 -200.81651 381.12882 -0.01267 0.00000 0.00000 0.00000 - C 3.55107 1.74770 1.82925 0.01065 0.01275 -0.02212 -375.44623 451.31786 -1116.63853 -0.00304 0.00000 0.00000 0.00000 - C 4.48542 2.66156 2.68454 -0.01436 -0.00402 -0.01647 12.64832 -461.81626 73.98103 -0.00601 0.00000 0.00000 0.00000 - C 3.61596 -0.00539 -0.01825 -0.00944 -0.02527 0.05956 279.83529 -658.31381 555.43057 0.01395 0.00000 0.00000 0.00000 - C 4.48138 0.85388 0.92687 -0.01572 0.04100 -0.04234 512.34533 -389.95959 1015.77111 -0.00021 0.00000 0.00000 0.00000 -16 -time= 211.000 (fs) Energy= -92.32983 (Hartree) Temperature= 589.548 (Given Temp.= 888.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02085 3.53471 3.56332 0.00368 0.03338 -0.01327 -1069.88018 458.75245 -188.24225 -0.01451 0.00000 0.00000 0.00000 - C 0.91276 4.50669 4.44366 -0.05163 -0.02968 0.00498 -763.88227 -414.81227 841.40757 0.00503 0.00000 0.00000 0.00000 - C -0.02067 1.79036 1.78978 -0.01429 0.00264 -0.02455 -608.09168 762.29532 -559.21195 0.00512 0.00000 0.00000 0.00000 - C 0.84336 2.67790 2.60284 0.01590 0.00150 0.02617 -406.53574 765.22954 65.90063 0.00565 0.00000 0.00000 0.00000 - C 1.70851 0.07935 1.76326 0.06512 -0.04647 0.01958 -239.74208 914.13152 -635.99785 0.00026 0.00000 0.00000 0.00000 - C 2.64641 0.90437 2.69295 -0.01644 -0.00006 -0.01855 802.27989 -1287.86436 -75.33933 0.01078 0.00000 0.00000 0.00000 - C 1.73853 1.82623 3.49017 0.01666 -0.02149 0.05918 -487.38267 -250.31442 -64.29811 -0.00325 0.00000 0.00000 0.00000 - C 2.64342 2.71023 4.42632 -0.01043 0.00074 -0.00601 26.35609 1048.58537 -55.21729 -0.00683 0.00000 0.00000 0.00000 - C 1.84798 1.74157 0.03783 -0.03669 0.02337 -0.03500 570.26483 -414.91816 -681.64543 -0.00002 0.00000 0.00000 0.00000 - C 2.63214 2.65238 0.87264 0.06666 -0.01726 0.03055 -213.10617 -165.31433 810.00751 0.00698 0.00000 0.00000 0.00000 - C 1.80400 3.51915 1.75093 -0.01356 0.02160 0.03805 256.74831 -233.49619 -74.92988 -0.00192 0.00000 0.00000 0.00000 - C 2.72739 4.40920 2.73932 -0.00491 0.00447 -0.05740 1812.16600 -193.96593 162.67094 -0.01292 0.00000 0.00000 0.00000 - C 3.54764 1.75289 1.81681 0.01541 0.00428 -0.00709 -342.51993 518.94423 -1244.13739 -0.00293 0.00000 0.00000 0.00000 - C 4.48495 2.65664 2.68461 -0.01281 -0.00067 -0.02190 -47.42433 -492.83976 7.05407 -0.00644 0.00000 0.00000 0.00000 - C 3.61845 -0.01324 -0.01002 -0.00281 -0.02028 0.05700 248.70696 -784.64778 822.60708 0.01467 0.00000 0.00000 0.00000 - C 4.48600 0.85158 0.93556 -0.01906 0.04334 -0.05167 462.04297 -229.76524 869.37169 0.00035 0.00000 0.00000 0.00000 -16 -time= 212.000 (fs) Energy= -92.33076 (Hartree) Temperature= 646.588 (Given Temp.= 887.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03175 3.54085 3.56082 0.01291 0.02360 -0.00368 -1089.35912 614.05090 -250.12991 -0.01369 0.00000 0.00000 0.00000 - C 0.90270 4.50116 4.45255 -0.04583 -0.01526 -0.01365 -1005.79306 -552.81791 889.62322 0.00594 0.00000 0.00000 0.00000 - C -0.02755 1.79834 1.78298 -0.00623 0.00133 -0.01538 -688.06417 798.28671 -680.53523 0.00477 0.00000 0.00000 0.00000 - C 0.83983 2.68586 2.60462 0.01440 -0.00417 0.02372 -353.14607 796.50208 177.97430 0.00496 0.00000 0.00000 0.00000 - C 1.70877 0.08683 1.75752 0.06381 -0.05773 0.03075 25.89723 748.68346 -574.37203 0.00021 0.00000 0.00000 0.00000 - C 2.65400 0.89108 2.69139 -0.02766 0.01944 -0.02369 759.02489 -1329.74509 -155.74493 0.01092 0.00000 0.00000 0.00000 - C 1.73419 1.82274 3.49200 0.02211 -0.02035 0.05634 -433.41524 -348.56618 182.25310 -0.00462 0.00000 0.00000 0.00000 - C 2.64325 2.72109 4.42549 -0.01727 -0.00774 -0.00855 -16.82299 1085.88846 -82.28751 -0.00630 0.00000 0.00000 0.00000 - C 1.85232 1.73827 0.02932 -0.03989 0.01855 -0.02235 434.41624 -330.02064 -850.83979 -0.00088 0.00000 0.00000 0.00000 - C 2.63274 2.64995 0.88229 0.05954 -0.01620 0.01211 59.86599 -243.04546 964.63808 0.00623 0.00000 0.00000 0.00000 - C 1.80608 3.51765 1.75176 -0.01049 0.02348 0.04670 207.87658 -150.17840 82.49466 -0.00040 0.00000 0.00000 0.00000 - C 2.74589 4.40739 2.73859 -0.01655 0.00603 -0.05694 1850.11520 -181.33326 -73.24311 -0.01304 0.00000 0.00000 0.00000 - C 3.54475 1.75843 1.80366 0.02037 -0.00455 0.00802 -289.11874 553.91506 -1314.32316 -0.00271 0.00000 0.00000 0.00000 - C 4.48392 2.65152 2.68377 -0.01038 0.00268 -0.02540 -102.98102 -511.47919 -84.74223 -0.00664 0.00000 0.00000 0.00000 - C 3.62089 -0.02219 0.00086 0.00308 -0.01304 0.04973 244.74199 -895.17509 1088.76787 0.01448 0.00000 0.00000 0.00000 - C 4.48997 0.85103 0.94237 -0.02102 0.04359 -0.05785 396.76230 -54.96546 680.46666 0.00075 0.00000 0.00000 0.00000 -16 -time= 213.000 (fs) Energy= -92.33059 (Hartree) Temperature= 696.616 (Given Temp.= 886.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04247 3.54819 3.55808 0.02236 0.01189 0.00684 -1072.01467 734.04585 -273.99712 -0.01218 0.00000 0.00000 0.00000 - C 0.89038 4.49480 4.46118 -0.03786 -0.00134 -0.03125 -1232.56165 -635.51644 862.21058 0.00636 0.00000 0.00000 0.00000 - C -0.03493 1.80665 1.77530 0.00217 -0.00027 -0.00589 -737.64577 830.83996 -768.09622 0.00453 0.00000 0.00000 0.00000 - C 0.83678 2.69392 2.60746 0.01263 -0.00952 0.02147 -304.72370 805.86835 283.73051 0.00405 0.00000 0.00000 0.00000 - C 1.71172 0.09215 1.75288 0.05863 -0.06622 0.03938 294.78423 531.28753 -464.39239 0.00027 0.00000 0.00000 0.00000 - C 2.66068 0.87815 2.68879 -0.03748 0.03826 -0.02777 668.07329 -1292.69527 -260.56921 0.01082 0.00000 0.00000 0.00000 - C 1.73064 1.81828 3.49625 0.02562 -0.01791 0.05035 -355.29274 -445.78559 425.28195 -0.00578 0.00000 0.00000 0.00000 - C 2.64235 2.73199 4.42428 -0.02279 -0.01735 -0.00899 -90.22289 1090.00975 -120.95876 -0.00542 0.00000 0.00000 0.00000 - C 1.85513 1.73564 0.01959 -0.04103 0.01313 -0.00983 281.08498 -263.06347 -973.43027 -0.00119 0.00000 0.00000 0.00000 - C 2.63586 2.64676 0.89277 0.04844 -0.01319 -0.00703 311.95159 -319.23321 1048.07399 0.00533 0.00000 0.00000 0.00000 - C 1.80779 3.51708 1.75457 -0.00628 0.02470 0.05231 170.53876 -56.43650 281.61690 0.00116 0.00000 0.00000 0.00000 - C 2.76431 4.40577 2.73544 -0.02840 0.00746 -0.05327 1842.61021 -161.97823 -315.04927 -0.01342 0.00000 0.00000 0.00000 - C 3.54262 1.76396 1.79041 0.02532 -0.01325 0.02244 -213.46259 553.51815 -1324.82366 -0.00219 0.00000 0.00000 0.00000 - C 4.48241 2.64635 2.68182 -0.00697 0.00579 -0.02648 -150.33975 -517.33488 -194.34813 -0.00671 0.00000 0.00000 0.00000 - C 3.62355 -0.03199 0.01421 0.00788 -0.00375 0.03758 265.69442 -980.05528 1334.53844 0.01335 0.00000 0.00000 0.00000 - C 4.49318 0.85230 0.94697 -0.02134 0.04147 -0.06019 321.52629 126.52927 460.21265 0.00100 0.00000 0.00000 0.00000 -16 -time= 214.000 (fs) Energy= -92.32908 (Hartree) Temperature= 734.495 (Given Temp.= 885.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05262 3.55629 3.55554 0.03117 -0.00088 0.01723 -1015.36164 809.51493 -254.61734 -0.01017 0.00000 0.00000 0.00000 - C 0.87603 4.48817 4.46878 -0.02750 0.01092 -0.04610 -1434.74866 -663.12783 760.71740 0.00615 0.00000 0.00000 0.00000 - C -0.04247 1.81523 1.76710 0.01033 -0.00221 0.00324 -754.31445 858.51954 -819.37496 0.00458 0.00000 0.00000 0.00000 - C 0.83416 2.70186 2.61130 0.01090 -0.01431 0.01977 -262.41162 793.75797 383.93449 0.00304 0.00000 0.00000 0.00000 - C 1.71723 0.09486 1.74973 0.04901 -0.07092 0.04440 551.36790 271.16839 -314.76939 0.00039 0.00000 0.00000 0.00000 - C 2.66601 0.86638 2.68492 -0.04512 0.05517 -0.02999 533.33941 -1176.54452 -386.31420 0.01043 0.00000 0.00000 0.00000 - C 1.72804 1.81292 3.50277 0.02704 -0.01404 0.04132 -260.06519 -536.52285 651.87632 -0.00680 0.00000 0.00000 0.00000 - C 2.64045 2.74253 4.42265 -0.02666 -0.02785 -0.00721 -189.43059 1054.82428 -162.86407 -0.00415 0.00000 0.00000 0.00000 - C 1.85631 1.73347 0.00910 -0.04013 0.00745 0.00155 117.99547 -216.91489 -1048.43520 -0.00103 0.00000 0.00000 0.00000 - C 2.64112 2.64290 0.90332 0.03400 -0.00819 -0.02550 526.28575 -385.73013 1054.89504 0.00464 0.00000 0.00000 0.00000 - C 1.80928 3.51754 1.75969 -0.00130 0.02513 0.05411 149.79095 45.52249 511.48529 0.00253 0.00000 0.00000 0.00000 - C 2.78218 4.40441 2.72994 -0.03996 0.00866 -0.04649 1786.75283 -136.19032 -549.92239 -0.01411 0.00000 0.00000 0.00000 - C 3.54147 1.76913 1.77765 0.02999 -0.02143 0.03531 -114.60250 516.99198 -1276.23699 -0.00138 0.00000 0.00000 0.00000 - C 4.48056 2.64124 2.67870 -0.00256 0.00839 -0.02494 -185.08925 -510.89035 -312.35503 -0.00662 0.00000 0.00000 0.00000 - C 3.62663 -0.04229 0.02960 0.01145 0.00722 0.02104 307.81326 -1029.75651 1538.91460 0.01137 0.00000 0.00000 0.00000 - C 4.49561 0.85535 0.94920 -0.01995 0.03692 -0.05843 242.67834 305.37782 223.06642 0.00114 0.00000 0.00000 0.00000 -16 -time= 215.000 (fs) Energy= -92.32625 (Hartree) Temperature= 757.874 (Given Temp.= 884.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06182 3.56463 3.55363 0.03846 -0.01350 0.02622 -920.35532 834.50426 -190.98079 -0.00786 0.00000 0.00000 0.00000 - C 0.86001 4.48176 4.47472 -0.01466 0.02072 -0.05698 -1601.50141 -640.67904 593.86494 0.00549 0.00000 0.00000 0.00000 - C -0.04985 1.82403 1.75876 0.01775 -0.00439 0.01146 -737.76386 879.62382 -834.57661 0.00518 0.00000 0.00000 0.00000 - C 0.83190 2.70948 2.61611 0.00946 -0.01847 0.01873 -226.03512 761.68066 480.91722 0.00199 0.00000 0.00000 0.00000 - C 1.72500 0.09468 1.74834 0.03484 -0.07128 0.04520 776.95335 -17.64922 -138.92588 0.00043 0.00000 0.00000 0.00000 - C 2.66964 0.85652 2.67966 -0.04972 0.06899 -0.02957 362.17643 -986.11479 -525.99619 0.00972 0.00000 0.00000 0.00000 - C 1.72648 1.80677 3.51126 0.02644 -0.00872 0.02957 -155.68768 -614.64130 849.01552 -0.00768 0.00000 0.00000 0.00000 - C 2.63737 2.75228 4.42067 -0.02850 -0.03878 -0.00324 -308.49704 975.01762 -198.79884 -0.00264 0.00000 0.00000 0.00000 - C 1.85585 1.73154 -0.00168 -0.03743 0.00183 0.01119 -46.87670 -193.24286 -1078.88405 -0.00079 0.00000 0.00000 0.00000 - C 2.64800 2.63856 0.91317 0.01718 -0.00147 -0.04180 687.81584 -433.86313 985.16602 0.00441 0.00000 0.00000 0.00000 - C 1.81078 3.51907 1.76726 0.00415 0.02486 0.05190 149.44754 152.88501 757.47161 0.00345 0.00000 0.00000 0.00000 - C 2.79900 4.40336 2.72229 -0.05075 0.00962 -0.03706 1681.73191 -104.60663 -764.86157 -0.01496 0.00000 0.00000 0.00000 - C 3.54154 1.77358 1.76593 0.03389 -0.02850 0.04594 7.35591 445.14758 -1172.68874 -0.00042 0.00000 0.00000 0.00000 - C 4.47854 2.63630 2.67442 0.00285 0.01030 -0.02084 -202.58914 -493.72143 -428.16822 -0.00623 0.00000 0.00000 0.00000 - C 3.63030 -0.05264 0.04642 0.01363 0.01904 0.00116 366.70145 -1035.88657 1682.16804 0.00872 0.00000 0.00000 0.00000 - C 4.49728 0.86007 0.94905 -0.01701 0.02997 -0.05241 167.12383 471.54604 -14.72247 0.00121 0.00000 0.00000 0.00000 -16 -time= 216.000 (fs) Energy= -92.32222 (Hartree) Temperature= 766.500 (Given Temp.= 883.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06974 3.57271 3.55275 0.04322 -0.02484 0.03252 -791.82765 807.75568 -87.38567 -0.00541 0.00000 0.00000 0.00000 - C 0.84280 4.47600 4.47848 0.00034 0.02790 -0.06337 -1721.19006 -576.66618 375.60028 0.00464 0.00000 0.00000 0.00000 - C -0.05675 1.83296 1.75060 0.02408 -0.00685 0.01828 -689.84021 892.83981 -816.32636 0.00649 0.00000 0.00000 0.00000 - C 0.82995 2.71659 2.62188 0.00850 -0.02186 0.01838 -194.51739 711.39911 577.27862 0.00089 0.00000 0.00000 0.00000 - C 1.73452 0.09150 1.74880 0.01656 -0.06729 0.04185 951.48541 -318.37403 46.44902 0.00030 0.00000 0.00000 0.00000 - C 2.67129 0.84921 2.67297 -0.05048 0.07861 -0.02591 165.84416 -731.36747 -669.30528 0.00860 0.00000 0.00000 0.00000 - C 1.72598 1.80004 3.52130 0.02414 -0.00213 0.01554 -50.16359 -673.58339 1004.28093 -0.00831 0.00000 0.00000 0.00000 - C 2.63297 2.76075 4.41847 -0.02786 -0.04946 0.00228 -439.74292 846.91270 -219.47905 -0.00106 0.00000 0.00000 0.00000 - C 1.85378 1.72961 -0.01239 -0.03345 -0.00342 0.01865 -206.28461 -192.59354 -1070.60844 -0.00078 0.00000 0.00000 0.00000 - C 2.65585 2.63400 0.92162 -0.00062 0.00621 -0.05482 784.79869 -455.77108 844.92693 0.00470 0.00000 0.00000 0.00000 - C 1.81250 3.52170 1.77730 0.00952 0.02385 0.04563 172.15954 263.00743 1003.40438 0.00370 0.00000 0.00000 0.00000 - C 2.81428 4.40268 2.71281 -0.06033 0.01046 -0.02566 1528.66823 -67.96229 -948.32866 -0.01580 0.00000 0.00000 0.00000 - C 3.54304 1.77700 1.75571 0.03638 -0.03396 0.05362 150.12680 341.18269 -1021.49209 0.00055 0.00000 0.00000 0.00000 - C 4.47655 2.63162 2.66911 0.00909 0.01138 -0.01439 -198.07063 -468.27047 -531.20049 -0.00558 0.00000 0.00000 0.00000 - C 3.63467 -0.06258 0.06390 0.01439 0.03076 -0.02074 437.15214 -993.18404 1747.91579 0.00563 0.00000 0.00000 0.00000 - C 4.49830 0.86622 0.94670 -0.01285 0.02090 -0.04248 101.40208 614.67506 -235.72991 0.00142 0.00000 0.00000 0.00000 -16 -time= 217.000 (fs) Energy= -92.31720 (Hartree) Temperature= 761.621 (Given Temp.= 882.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07613 3.58004 3.55322 0.04466 -0.03383 0.03510 -639.09137 732.77317 46.47653 -0.00294 0.00000 0.00000 0.00000 - C 0.82497 4.47119 4.47971 0.01674 0.03255 -0.06517 -1783.14650 -480.42240 122.74711 0.00347 0.00000 0.00000 0.00000 - C -0.06289 1.84192 1.74290 0.02890 -0.00953 0.02347 -613.93299 896.71757 -769.15448 0.00843 0.00000 0.00000 0.00000 - C 0.82829 2.72304 2.62864 0.00810 -0.02452 0.01859 -166.04825 645.41512 676.03355 -0.00032 0.00000 0.00000 0.00000 - C 1.74507 0.08536 1.75105 -0.00459 -0.05950 0.03502 1055.97270 -613.47493 224.53281 0.00023 0.00000 0.00000 0.00000 - C 2.67089 0.84494 2.66494 -0.04708 0.08331 -0.01864 -40.75372 -427.32914 -802.81060 0.00695 0.00000 0.00000 0.00000 - C 1.72648 1.79296 3.53237 0.02047 0.00559 -0.00000 49.48147 -707.35132 1106.76073 -0.00855 0.00000 0.00000 0.00000 - C 2.62724 2.76745 4.41629 -0.02446 -0.05902 0.00864 -573.36657 669.68624 -217.77375 0.00036 0.00000 0.00000 0.00000 - C 1.85023 1.72747 -0.02270 -0.02860 -0.00796 0.02399 -354.87771 -214.14858 -1031.25127 -0.00086 0.00000 0.00000 0.00000 - C 2.66396 2.62954 0.92807 -0.01782 0.01379 -0.06352 810.85787 -446.41562 645.28835 0.00539 0.00000 0.00000 0.00000 - C 1.81468 3.52543 1.78962 0.01423 0.02206 0.03581 218.39836 373.02313 1232.52633 0.00319 0.00000 0.00000 0.00000 - C 2.82759 4.40242 2.70190 -0.06824 0.01143 -0.01305 1330.63334 -26.47184 -1091.02189 -0.01650 0.00000 0.00000 0.00000 - C 3.54613 1.77910 1.74738 0.03665 -0.03712 0.05767 308.63178 210.66963 -833.08593 0.00155 0.00000 0.00000 0.00000 - C 4.47488 2.62724 2.66300 0.01581 0.01161 -0.00609 -167.24998 -437.63405 -611.11510 -0.00478 0.00000 0.00000 0.00000 - C 3.63980 -0.07158 0.08115 0.01356 0.04122 -0.04296 513.63216 -900.23481 1724.94726 0.00234 0.00000 0.00000 0.00000 - C 4.49880 0.87347 0.94246 -0.00790 0.01018 -0.02927 50.85942 725.19782 -423.09963 0.00204 0.00000 0.00000 0.00000 -16 -time= 218.000 (fs) Energy= -92.31152 (Hartree) Temperature= 745.956 (Given Temp.= 881.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08088 3.58621 3.55518 0.04241 -0.03979 0.03343 -474.97708 617.59112 196.16587 -0.00064 0.00000 0.00000 0.00000 - C 0.80718 4.46758 4.47824 0.03354 0.03509 -0.06279 -1779.38136 -361.35308 -147.02971 0.00204 0.00000 0.00000 0.00000 - C -0.06804 1.85082 1.73591 0.03213 -0.01247 0.02695 -515.28378 890.00916 -698.95497 0.01064 0.00000 0.00000 0.00000 - C 0.82691 2.72871 2.63644 0.00837 -0.02645 0.01914 -138.23378 566.18019 779.70173 -0.00163 0.00000 0.00000 0.00000 - C 1.75583 0.07649 1.75485 -0.02689 -0.04890 0.02577 1075.98338 -887.08548 380.53648 0.00047 0.00000 0.00000 0.00000 - C 2.66848 0.84401 2.65583 -0.03964 0.08272 -0.00809 -240.69314 -92.48923 -911.22665 0.00478 0.00000 0.00000 0.00000 - C 1.72785 1.78586 3.54385 0.01586 0.01406 -0.01634 137.42272 -710.31201 1148.21934 -0.00847 0.00000 0.00000 0.00000 - C 2.62026 2.77191 4.41440 -0.01806 -0.06642 0.01479 -697.91797 446.06041 -189.41766 0.00145 0.00000 0.00000 0.00000 - C 1.84535 1.72491 -0.03239 -0.02326 -0.01141 0.02734 -488.71948 -255.73007 -968.62681 -0.00088 0.00000 0.00000 0.00000 - C 2.67162 2.62549 0.93209 -0.03280 0.02026 -0.06737 765.98681 -405.07741 401.98702 0.00617 0.00000 0.00000 0.00000 - C 1.81755 3.53022 1.80392 0.01761 0.01940 0.02312 286.37824 479.80303 1429.50970 0.00203 0.00000 0.00000 0.00000 - C 2.83852 4.40263 2.69003 -0.07390 0.01263 0.00002 1092.84727 20.60729 -1186.66467 -0.01678 0.00000 0.00000 0.00000 - C 3.55087 1.77972 1.74117 0.03410 -0.03743 0.05781 474.42679 62.15072 -621.21299 0.00258 0.00000 0.00000 0.00000 - C 4.47381 2.62319 2.65640 0.02255 0.01101 0.00349 -107.02257 -405.14742 -659.50303 -0.00388 0.00000 0.00000 0.00000 - C 3.64570 -0.07918 0.09723 0.01088 0.04953 -0.06374 589.80847 -760.31511 1608.59179 -0.00099 0.00000 0.00000 0.00000 - C 4.49900 0.88142 0.93684 -0.00258 -0.00163 -0.01373 19.37547 795.10788 -562.07546 0.00310 0.00000 0.00000 0.00000 -16 -time= 219.000 (fs) Energy= -92.30555 (Hartree) Temperature= 723.465 (Given Temp.= 880.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08403 3.59095 3.55863 0.03664 -0.04250 0.02752 -314.45677 473.39790 344.52738 0.00141 0.00000 0.00000 0.00000 - C 0.79012 4.46531 4.47406 0.04954 0.03592 -0.05673 -1705.91011 -227.30675 -417.11022 0.00043 0.00000 0.00000 0.00000 - C -0.07204 1.85954 1.72979 0.03369 -0.01561 0.02884 -399.62451 871.28870 -611.98602 0.01276 0.00000 0.00000 0.00000 - C 0.82583 2.73347 2.64534 0.00929 -0.02761 0.01961 -108.30583 476.26157 890.08824 -0.00307 0.00000 0.00000 0.00000 - C 1.76587 0.06522 1.75989 -0.04831 -0.03633 0.01526 1003.58544 -1126.93816 503.64531 0.00104 0.00000 0.00000 0.00000 - C 2.66431 0.84654 2.64603 -0.02897 0.07696 0.00490 -416.96003 252.43816 -979.94276 0.00238 0.00000 0.00000 0.00000 - C 1.72995 1.77908 3.55508 0.01074 0.02287 -0.03237 209.39488 -678.15491 1123.15033 -0.00817 0.00000 0.00000 0.00000 - C 2.61225 2.77374 4.41306 -0.00870 -0.07079 0.01984 -800.68759 183.14815 -134.25706 0.00225 0.00000 0.00000 0.00000 - C 1.83929 1.72178 -0.04129 -0.01766 -0.01351 0.02913 -605.39787 -313.60101 -890.25335 -0.00089 0.00000 0.00000 0.00000 - C 2.67818 2.62214 0.93343 -0.04423 0.02468 -0.06612 656.88922 -335.17349 133.48676 0.00685 0.00000 0.00000 0.00000 - C 1.82126 3.53602 1.81973 0.01922 0.01573 0.00835 371.40252 579.73886 1581.41730 0.00040 0.00000 0.00000 0.00000 - C 2.84675 4.40337 2.67771 -0.07703 0.01413 0.01277 823.00071 74.56524 -1231.72687 -0.01638 0.00000 0.00000 0.00000 - C 3.55724 1.77879 1.73716 0.02846 -0.03448 0.05381 636.07927 -93.21924 -401.25691 0.00355 0.00000 0.00000 0.00000 - C 4.47365 2.61945 2.64970 0.02865 0.00973 0.01369 -16.17520 -374.25274 -669.87615 -0.00289 0.00000 0.00000 0.00000 - C 3.65228 -0.08499 0.11125 0.00617 0.05489 -0.08155 658.02927 -580.64178 1401.35063 -0.00422 0.00000 0.00000 0.00000 - C 4.49909 0.88960 0.93043 0.00271 -0.01393 0.00298 9.13661 818.44948 -641.25662 0.00455 0.00000 0.00000 0.00000 -16 -time= 220.000 (fs) Energy= -92.29968 (Hartree) Temperature= 699.134 (Given Temp.= 879.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08575 3.59407 3.56336 0.02801 -0.04211 0.01805 -172.29864 312.63379 473.92728 0.00339 0.00000 0.00000 0.00000 - C 0.77448 4.46446 4.46734 0.06378 0.03528 -0.04761 -1563.49685 -84.77315 -672.43592 -0.00135 0.00000 0.00000 0.00000 - C -0.07477 1.86793 1.72465 0.03373 -0.01901 0.02935 -273.23534 839.32520 -514.21964 0.01453 0.00000 0.00000 0.00000 - C 0.82510 2.73725 2.65541 0.01080 -0.02791 0.01960 -73.39823 378.35140 1007.36087 -0.00464 0.00000 0.00000 0.00000 - C 1.77426 0.05199 1.76577 -0.06678 -0.02257 0.00460 838.95097 -1323.92205 587.55285 0.00198 0.00000 0.00000 0.00000 - C 2.65876 0.85240 2.63606 -0.01642 0.06650 0.01890 -555.32301 586.61369 -997.38431 -0.00017 0.00000 0.00000 0.00000 - C 1.73257 1.77300 3.56539 0.00534 0.03137 -0.04692 262.75651 -608.18433 1030.43088 -0.00765 0.00000 0.00000 0.00000 - C 2.60356 2.77266 4.41250 0.00315 -0.07151 0.02319 -868.57499 -108.15073 -55.83734 0.00292 0.00000 0.00000 0.00000 - C 1.83226 1.71795 -0.04931 -0.01188 -0.01410 0.02964 -703.44804 -382.78186 -802.09609 -0.00094 0.00000 0.00000 0.00000 - C 2.68314 2.61969 0.93203 -0.05143 0.02655 -0.06005 495.93392 -244.20984 -139.98375 0.00724 0.00000 0.00000 0.00000 - C 1.82593 3.54271 1.83651 0.01871 0.01092 -0.00765 466.80802 668.55726 1678.13749 -0.00150 0.00000 0.00000 0.00000 - C 2.85205 4.40474 2.66546 -0.07737 0.01592 0.02485 530.29373 136.97226 -1225.77535 -0.01514 0.00000 0.00000 0.00000 - C 3.56504 1.77637 1.73526 0.01990 -0.02840 0.04624 780.71652 -242.22286 -190.02661 0.00438 0.00000 0.00000 0.00000 - C 4.47469 2.61597 2.64332 0.03327 0.00795 0.02375 103.88017 -347.82245 -638.19182 -0.00179 0.00000 0.00000 0.00000 - C 3.65938 -0.08871 0.12237 -0.00051 0.05710 -0.09528 709.59243 -371.89474 1112.15900 -0.00757 0.00000 0.00000 0.00000 - C 4.49930 0.89752 0.92389 0.00776 -0.02598 0.01954 20.84283 791.50843 -653.61754 0.00631 0.00000 0.00000 0.00000 -16 -time= 221.000 (fs) Energy= -92.29434 (Hartree) Temperature= 678.478 (Given Temp.= 878.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08636 3.59555 3.56905 0.01753 -0.03898 0.00617 -61.05453 147.51543 568.83808 0.00555 0.00000 0.00000 0.00000 - C 0.76092 4.46507 4.45834 0.07548 0.03325 -0.03620 -1356.83879 60.64176 -900.03352 -0.00339 0.00000 0.00000 0.00000 - C -0.07619 1.87585 1.72054 0.03259 -0.02267 0.02894 -141.88483 792.56933 -410.97154 0.01570 0.00000 0.00000 0.00000 - C 0.82479 2.74001 2.66671 0.01278 -0.02739 0.01868 -30.77365 275.70351 1130.08938 -0.00630 0.00000 0.00000 0.00000 - C 1.78017 0.03727 1.77207 -0.08056 -0.00809 -0.00545 590.72639 -1471.81091 630.29311 0.00341 0.00000 0.00000 0.00000 - C 2.65229 0.86131 2.62648 -0.00354 0.05202 0.03218 -646.69534 890.37150 -957.46482 -0.00300 0.00000 0.00000 0.00000 - C 1.73553 1.76800 3.57412 -0.00008 0.03884 -0.05890 295.73155 -500.13090 873.55829 -0.00689 0.00000 0.00000 0.00000 - C 2.59466 2.76852 4.41290 0.01668 -0.06834 0.02462 -889.91312 -414.00963 39.66996 0.00353 0.00000 0.00000 0.00000 - C 1.82444 1.71337 -0.05640 -0.00593 -0.01310 0.02939 -781.57484 -457.46278 -709.09158 -0.00090 0.00000 0.00000 0.00000 - C 2.68613 2.61827 0.92804 -0.05418 0.02591 -0.04989 298.80031 -141.96686 -398.84494 0.00709 0.00000 0.00000 0.00000 - C 1.83157 3.55012 1.85364 0.01595 0.00495 -0.02393 564.27024 741.24104 1712.65852 -0.00319 0.00000 0.00000 0.00000 - C 2.85430 4.40684 2.65376 -0.07473 0.01794 0.03589 225.14377 209.55925 -1169.86139 -0.01307 0.00000 0.00000 0.00000 - C 3.57400 1.77265 1.73523 0.00908 -0.01958 0.03593 895.71427 -371.62322 -2.67508 0.00511 0.00000 0.00000 0.00000 - C 4.47717 2.61269 2.63769 0.03568 0.00593 0.03291 248.30937 -328.13453 -563.50953 -0.00065 0.00000 0.00000 0.00000 - C 3.66673 -0.09017 0.12992 -0.00878 0.05619 -0.10432 735.67293 -145.93176 754.62710 -0.01108 0.00000 0.00000 0.00000 - C 4.49984 0.90465 0.91792 0.01235 -0.03706 0.03449 54.36629 713.46879 -597.28202 0.00807 0.00000 0.00000 0.00000 -16 -time= 222.000 (fs) Energy= -92.28990 (Hartree) Temperature= 667.284 (Given Temp.= 877.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08626 3.59544 3.57523 0.00645 -0.03358 -0.00669 10.30926 -10.86180 617.98195 0.00795 0.00000 0.00000 0.00000 - C 0.74998 4.46710 4.44744 0.08402 0.02967 -0.02319 -1093.90453 203.44423 -1089.63284 -0.00556 0.00000 0.00000 0.00000 - C -0.07629 1.88315 1.71748 0.03066 -0.02654 0.02793 -10.25477 729.33910 -305.80914 0.01599 0.00000 0.00000 0.00000 - C 0.82501 2.74172 2.67926 0.01501 -0.02594 0.01641 21.82225 171.44601 1254.92561 -0.00803 0.00000 0.00000 0.00000 - C 1.78292 0.02161 1.77840 -0.08840 0.00680 -0.01449 274.89143 -1566.00473 632.89219 0.00521 0.00000 0.00000 0.00000 - C 2.64541 0.87277 2.61787 0.00812 0.03449 0.04323 -688.12193 1146.26047 -860.94330 -0.00610 0.00000 0.00000 0.00000 - C 1.73860 1.76443 3.58073 -0.00548 0.04463 -0.06715 307.36824 -356.66607 660.59379 -0.00583 0.00000 0.00000 0.00000 - C 2.58610 2.76133 4.41435 0.03062 -0.06138 0.02414 -855.98701 -719.17840 145.02485 0.00431 0.00000 0.00000 0.00000 - C 1.81606 1.70806 -0.06255 0.00027 -0.01045 0.02865 -838.58478 -531.34964 -614.18914 -0.00066 0.00000 0.00000 0.00000 - C 2.68696 2.61789 0.92178 -0.05297 0.02308 -0.03665 82.33670 -38.39793 -625.75027 0.00618 0.00000 0.00000 0.00000 - C 1.83812 3.55804 1.87045 0.01083 -0.00226 -0.03987 654.53434 792.42874 1681.51041 -0.00442 0.00000 0.00000 0.00000 - C 2.85349 4.40977 2.64309 -0.06914 0.01993 0.04579 -81.03581 293.86099 -1066.36314 -0.01023 0.00000 0.00000 0.00000 - C 3.58371 1.76796 1.73671 -0.00289 -0.00896 0.02407 970.52694 -469.34881 148.65391 0.00576 0.00000 0.00000 0.00000 - C 4.48126 2.60952 2.63321 0.03500 0.00386 0.04054 408.90397 -316.47681 -447.80871 0.00056 0.00000 0.00000 0.00000 - C 3.67402 -0.08931 0.13337 -0.01794 0.05255 -0.10851 728.58844 85.19963 345.19516 -0.01472 0.00000 0.00000 0.00000 - C 4.50093 0.91052 0.91316 0.01641 -0.04640 0.04657 108.60724 586.30502 -476.28134 0.00957 0.00000 0.00000 0.00000 -16 -time= 223.000 (fs) Energy= -92.28664 (Hartree) Temperature= 671.033 (Given Temp.= 876.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08588 3.59391 3.58139 -0.00402 -0.02626 -0.01911 37.81853 -152.91941 615.43185 0.01051 0.00000 0.00000 0.00000 - C 0.74212 4.47047 4.43511 0.08890 0.02423 -0.00929 -785.22710 337.34407 -1233.38041 -0.00775 0.00000 0.00000 0.00000 - C -0.07511 1.88963 1.71548 0.02837 -0.03051 0.02675 118.59388 647.98854 -200.95206 0.01521 0.00000 0.00000 0.00000 - C 0.82587 2.74242 2.69303 0.01725 -0.02356 0.01242 85.95820 69.24971 1376.57974 -0.00971 0.00000 0.00000 0.00000 - C 1.78205 0.00558 1.78438 -0.08969 0.02178 -0.02245 -86.90261 -1602.79824 598.04769 0.00700 0.00000 0.00000 0.00000 - C 2.63858 0.88617 2.61073 0.01739 0.01515 0.05076 -682.81410 1340.02551 -714.76200 -0.00913 0.00000 0.00000 0.00000 - C 1.74157 1.76260 3.58477 -0.01061 0.04797 -0.07079 296.95356 -183.09857 404.60665 -0.00445 0.00000 0.00000 0.00000 - C 2.57848 2.75125 4.41687 0.04367 -0.05090 0.02201 -762.75161 -1008.28774 252.79569 0.00552 0.00000 0.00000 0.00000 - C 1.80733 1.70208 -0.06774 0.00678 -0.00621 0.02778 -872.75324 -597.59067 -519.17992 -0.00021 0.00000 0.00000 0.00000 - C 2.68558 2.61847 0.91371 -0.04849 0.01874 -0.02157 -137.95062 57.55899 -806.89927 0.00454 0.00000 0.00000 0.00000 - C 1.84539 3.56621 1.88629 0.00341 -0.01064 -0.05469 727.51575 816.23529 1583.46833 -0.00521 0.00000 0.00000 0.00000 - C 2.84973 4.41368 2.63391 -0.06075 0.02163 0.05434 -376.43844 390.43966 -917.96374 -0.00668 0.00000 0.00000 0.00000 - C 3.59369 1.76269 1.73928 -0.01478 0.00242 0.01208 998.85660 -526.69214 256.29680 0.00623 0.00000 0.00000 0.00000 - C 4.48700 2.60639 2.63025 0.03071 0.00192 0.04600 573.63972 -313.33776 -295.64568 0.00200 0.00000 0.00000 0.00000 - C 3.68085 -0.08621 0.13238 -0.02719 0.04688 -0.10788 683.23721 310.72783 -98.58382 -0.01843 0.00000 0.00000 0.00000 - C 4.50275 0.91467 0.91016 0.01986 -0.05335 0.05463 182.26427 415.15494 -299.85986 0.01055 0.00000 0.00000 0.00000 -16 -time= 224.000 (fs) Energy= -92.28472 (Hartree) Temperature= 694.196 (Given Temp.= 875.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08566 3.59121 3.58700 -0.01275 -0.01729 -0.02991 22.26479 -270.20116 560.87766 0.01324 0.00000 0.00000 0.00000 - C 0.73769 4.47502 4.42185 0.08974 0.01666 0.00472 -443.72483 454.35232 -1325.85775 -0.00981 0.00000 0.00000 0.00000 - C -0.07267 1.89510 1.71451 0.02621 -0.03446 0.02576 243.27171 547.13789 -96.86171 0.01340 0.00000 0.00000 0.00000 - C 0.82749 2.74215 2.70791 0.01911 -0.02029 0.00639 162.28196 -27.10631 1487.89477 -0.01111 0.00000 0.00000 0.00000 - C 1.77735 -0.01021 1.78966 -0.08433 0.03647 -0.02951 -469.63148 -1579.44036 528.63803 0.00826 0.00000 0.00000 0.00000 - C 2.63219 0.90079 2.60541 0.02360 -0.00480 0.05427 -638.92695 1461.73356 -531.32193 -0.01173 0.00000 0.00000 0.00000 - C 1.74422 1.76272 3.58600 -0.01525 0.04835 -0.06909 264.67277 11.81389 122.77129 -0.00286 0.00000 0.00000 0.00000 - C 2.57236 2.73858 4.42044 0.05452 -0.03741 0.01838 -611.29552 -1266.37729 356.32803 0.00731 0.00000 0.00000 0.00000 - C 1.79851 1.69559 -0.07198 0.01365 -0.00049 0.02703 -881.79326 -649.28291 -424.42841 0.00037 0.00000 0.00000 0.00000 - C 2.68209 2.61986 0.90438 -0.04165 0.01356 -0.00586 -348.87039 139.38037 -932.91414 0.00211 0.00000 0.00000 0.00000 - C 1.85312 3.57427 1.90049 -0.00587 -0.01984 -0.06774 772.93841 806.55288 1420.22246 -0.00552 0.00000 0.00000 0.00000 - C 2.84323 4.41867 2.62663 -0.04980 0.02267 0.06118 -649.37806 498.73352 -728.14049 -0.00264 0.00000 0.00000 0.00000 - C 3.60348 1.75730 1.74246 -0.02556 0.01329 0.00119 979.12667 -538.91996 318.06747 0.00649 0.00000 0.00000 0.00000 - C 4.49428 2.60321 2.62911 0.02252 0.00027 0.04893 727.77973 -318.49734 -114.32214 0.00380 0.00000 0.00000 0.00000 - C 3.68683 -0.08098 0.12679 -0.03562 0.03986 -0.10265 597.52393 522.25932 -558.68296 -0.02213 0.00000 0.00000 0.00000 - C 4.50549 0.91675 0.90934 0.02256 -0.05752 0.05798 273.76052 207.86160 -82.27018 0.01082 0.00000 0.00000 0.00000 -16 -time= 225.000 (fs) Energy= -92.28403 (Hartree) Temperature= 738.739 (Given Temp.= 874.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08597 3.58766 3.59158 -0.01902 -0.00698 -0.03804 -30.90139 -354.85832 458.83906 0.01610 0.00000 0.00000 0.00000 - C 0.73684 4.48047 4.40821 0.08615 0.00682 0.01832 -84.31610 544.94879 -1364.35001 -0.01171 0.00000 0.00000 0.00000 - C -0.06903 1.89936 1.71458 0.02453 -0.03809 0.02521 364.41752 425.78056 7.43255 0.01069 0.00000 0.00000 0.00000 - C 0.82999 2.74101 2.72371 0.02022 -0.01612 -0.00181 249.87036 -113.77158 1579.87346 -0.01196 0.00000 0.00000 0.00000 - C 1.76888 -0.02516 1.79393 -0.07268 0.05029 -0.03588 -846.83173 -1494.38238 426.84746 0.00855 0.00000 0.00000 0.00000 - C 2.62652 0.91584 2.60216 0.02671 -0.02413 0.05368 -567.51576 1505.82259 -325.60114 -0.01366 0.00000 0.00000 0.00000 - C 1.74634 1.76489 3.58436 -0.01872 0.04545 -0.06176 211.55217 216.88832 -164.05739 -0.00112 0.00000 0.00000 0.00000 - C 2.56828 2.72379 4.42493 0.06207 -0.02146 0.01340 -408.04727 -1479.72608 449.33558 0.00970 0.00000 0.00000 0.00000 - C 1.78988 1.68880 -0.07527 0.02081 0.00663 0.02661 -863.09650 -679.59177 -329.11539 0.00119 0.00000 0.00000 0.00000 - C 2.67668 2.62189 0.89439 -0.03314 0.00818 0.00939 -540.43214 203.04805 -998.87669 -0.00102 0.00000 0.00000 0.00000 - C 1.86094 3.58186 1.91245 -0.01637 -0.02940 -0.07851 781.75571 758.34609 1196.00667 -0.00549 0.00000 0.00000 0.00000 - C 2.83435 4.42483 2.62162 -0.03701 0.02272 0.06589 -888.55969 616.64093 -501.85701 0.00163 0.00000 0.00000 0.00000 - C 3.61262 1.75224 1.74583 -0.03435 0.02274 -0.00759 913.79780 -506.13588 336.77887 0.00659 0.00000 0.00000 0.00000 - C 4.50282 2.59990 2.62998 0.01050 -0.00086 0.04900 854.56728 -331.07777 87.11690 0.00594 0.00000 0.00000 0.00000 - C 3.69156 -0.07385 0.11662 -0.04247 0.03202 -0.09300 472.94929 713.85337 -1017.18531 -0.02560 0.00000 0.00000 0.00000 - C 4.50930 0.91649 0.91093 0.02411 -0.05872 0.05627 380.79045 -25.78490 158.81238 0.01018 0.00000 0.00000 0.00000 -16 -time= 226.000 (fs) Energy= -92.28409 (Hartree) Temperature= 802.623 (Given Temp.= 873.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08710 3.58366 3.59477 -0.02247 0.00428 -0.04321 -113.02047 -399.93207 318.18154 0.01891 0.00000 0.00000 0.00000 - C 0.73960 4.48645 4.39473 0.07794 -0.00516 0.03114 275.71723 598.28450 -1348.03816 -0.01326 0.00000 0.00000 0.00000 - C -0.06419 1.90220 1.71572 0.02353 -0.04113 0.02517 483.96379 284.00420 114.02228 0.00739 0.00000 0.00000 0.00000 - C 0.83345 2.73914 2.74013 0.02011 -0.01111 -0.01217 346.09912 -186.75770 1642.33841 -0.01224 0.00000 0.00000 0.00000 - C 1.75696 -0.03864 1.79687 -0.05562 0.06230 -0.04157 -1192.13625 -1348.18961 293.91781 0.00760 0.00000 0.00000 0.00000 - C 2.62171 0.93056 2.60102 0.02706 -0.04176 0.04927 -480.26738 1471.18430 -113.54942 -0.01485 0.00000 0.00000 0.00000 - C 1.74775 1.76907 3.58003 -0.02036 0.03919 -0.04887 141.50967 418.91500 -432.72977 0.00069 0.00000 0.00000 0.00000 - C 2.56664 2.70742 4.43019 0.06557 -0.00352 0.00704 -164.25069 -1636.13616 525.66825 0.01256 0.00000 0.00000 0.00000 - C 1.78174 1.68198 -0.07759 0.02826 0.01482 0.02670 -813.96176 -681.62372 -231.60571 0.00230 0.00000 0.00000 0.00000 - C 2.66963 2.62436 0.88435 -0.02375 0.00317 0.02329 -704.92783 246.91604 -1004.02530 -0.00453 0.00000 0.00000 0.00000 - C 1.86841 3.58854 1.92162 -0.02714 -0.03855 -0.08642 747.05685 668.13814 917.17563 -0.00528 0.00000 0.00000 0.00000 - C 2.82350 4.43224 2.61915 -0.02309 0.02126 0.06782 -1084.92900 740.41124 -246.02300 0.00582 0.00000 0.00000 0.00000 - C 3.62071 1.74792 1.74902 -0.04080 0.02995 -0.01365 808.98614 -432.34214 319.39468 0.00659 0.00000 0.00000 0.00000 - C 4.51219 2.59640 2.63296 -0.00479 -0.00122 0.04612 936.66534 -349.23047 297.77755 0.00833 0.00000 0.00000 0.00000 - C 3.69470 -0.06503 0.10206 -0.04712 0.02369 -0.07892 314.18596 881.23596 -1455.90589 -0.02861 0.00000 0.00000 0.00000 - C 4.51429 0.91374 0.91496 0.02391 -0.05698 0.04964 499.30929 -274.87751 403.40111 0.00858 0.00000 0.00000 0.00000 -16 -time= 227.000 (fs) Energy= -92.28417 (Hartree) Temperature= 878.836 (Given Temp.= 872.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08923 3.57966 3.59626 -0.02312 0.01576 -0.04536 -213.40256 -399.59905 149.45589 0.02145 0.00000 0.00000 0.00000 - C 0.74577 4.49248 4.38195 0.06546 -0.01876 0.04290 617.25740 603.56376 -1277.35277 -0.01447 0.00000 0.00000 0.00000 - C -0.05814 1.90343 1.71797 0.02319 -0.04309 0.02563 604.86040 123.08356 225.20015 0.00399 0.00000 0.00000 0.00000 - C 0.83791 2.73672 2.75677 0.01843 -0.00538 -0.02459 446.36326 -241.91974 1664.34461 -0.01207 0.00000 0.00000 0.00000 - C 1.74215 -0.05009 1.79818 -0.03442 0.07157 -0.04639 -1481.19824 -1145.24238 131.01951 0.00560 0.00000 0.00000 0.00000 - C 2.61784 0.94417 2.60191 0.02522 -0.05665 0.04161 -387.77579 1361.00242 89.27113 -0.01539 0.00000 0.00000 0.00000 - C 1.74837 1.77511 3.57344 -0.01921 0.02977 -0.03097 61.47864 603.63601 -659.13844 0.00259 0.00000 0.00000 0.00000 - C 2.56769 2.69018 4.43597 0.06474 0.01563 -0.00069 105.24618 -1724.36485 578.69087 0.01554 0.00000 0.00000 0.00000 - C 1.77443 1.67549 -0.07888 0.03569 0.02380 0.02735 -731.43073 -649.42585 -129.50262 0.00374 0.00000 0.00000 0.00000 - C 2.66126 2.62708 0.87484 -0.01381 -0.00118 0.03522 -837.34971 271.61701 -951.05127 -0.00805 0.00000 0.00000 0.00000 - C 1.87507 3.59389 1.92755 -0.03693 -0.04634 -0.09075 665.58445 535.40509 592.70577 -0.00503 0.00000 0.00000 0.00000 - C 2.81118 4.44087 2.61945 -0.00896 0.01784 0.06627 -1231.62926 863.77291 29.26021 0.00966 0.00000 0.00000 0.00000 - C 3.62744 1.74467 1.75178 -0.04473 0.03430 -0.01677 672.52293 -324.95280 275.68484 0.00658 0.00000 0.00000 0.00000 - C 4.52177 2.59270 2.63801 -0.02225 -0.00035 0.04019 958.20597 -369.86567 505.74504 0.01075 0.00000 0.00000 0.00000 - C 3.69599 -0.05482 0.08351 -0.04936 0.01500 -0.06076 128.78040 1021.21261 -1855.34611 -0.03098 0.00000 0.00000 0.00000 - C 4.52051 0.90846 0.92127 0.02143 -0.05243 0.03848 622.48668 -527.92301 631.01319 0.00609 0.00000 0.00000 0.00000 -16 -time= 228.000 (fs) Energy= -92.28338 (Hartree) Temperature= 956.415 (Given Temp.= 871.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09244 3.57616 3.59590 -0.02137 0.02654 -0.04476 -321.08896 -350.79096 -35.94188 0.02342 0.00000 0.00000 0.00000 - C 0.75499 4.49800 4.37042 0.04934 -0.03296 0.05342 921.36233 551.52689 -1153.79756 -0.01530 0.00000 0.00000 0.00000 - C -0.05084 1.90289 1.72141 0.02330 -0.04373 0.02646 729.73619 -53.41266 343.32631 0.00129 0.00000 0.00000 0.00000 - C 0.84335 2.73397 2.77312 0.01487 0.00092 -0.03877 543.99695 -275.41230 1634.85431 -0.01172 0.00000 0.00000 0.00000 - C 1.72521 -0.05903 1.79759 -0.01091 0.07723 -0.04973 -1693.69507 -894.03802 -59.57821 0.00295 0.00000 0.00000 0.00000 - C 2.61485 0.95599 2.60460 0.02170 -0.06802 0.03137 -298.97271 1182.85931 268.84237 -0.01541 0.00000 0.00000 0.00000 - C 1.74819 1.78268 3.56524 -0.01454 0.01757 -0.00918 -17.32088 756.76210 -820.05292 0.00473 0.00000 0.00000 0.00000 - C 2.57153 2.67282 4.44199 0.05970 0.03506 -0.00960 383.28532 -1735.69505 601.44165 0.01795 0.00000 0.00000 0.00000 - C 1.76829 1.66971 -0.07908 0.04273 0.03324 0.02871 -613.79641 -577.87096 -20.05731 0.00539 0.00000 0.00000 0.00000 - C 2.65192 2.62986 0.86639 -0.00367 -0.00460 0.04474 -933.76103 278.98747 -845.28367 -0.01123 0.00000 0.00000 0.00000 - C 1.88046 3.59753 1.92990 -0.04452 -0.05180 -0.09087 539.04544 363.69709 235.33870 -0.00483 0.00000 0.00000 0.00000 - C 2.79793 4.45066 2.62255 0.00445 0.01199 0.06054 -1325.24539 978.17374 310.36235 0.01266 0.00000 0.00000 0.00000 - C 3.63257 1.74273 1.75395 -0.04618 0.03548 -0.01699 513.29251 -194.43214 216.82361 0.00673 0.00000 0.00000 0.00000 - C 4.53084 2.58883 2.64499 -0.04056 0.00225 0.03105 906.88150 -387.85576 698.03588 0.01272 0.00000 0.00000 0.00000 - C 3.69524 -0.04351 0.06155 -0.04906 0.00595 -0.03894 -74.44489 1130.67828 -2196.00146 -0.03242 0.00000 0.00000 0.00000 - C 4.52792 0.90073 0.92949 0.01604 -0.04522 0.02360 740.72510 -773.17702 821.68782 0.00307 0.00000 0.00000 0.00000 -16 -time= 229.000 (fs) Energy= -92.28095 (Hartree) Temperature= 1022.802 (Given Temp.= 870.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09670 3.57361 3.59363 -0.01785 0.03554 -0.04185 -426.09633 -254.24692 -227.03182 0.02451 0.00000 0.00000 0.00000 - C 0.76669 4.50237 4.36062 0.03072 -0.04663 0.06257 1170.67320 436.82726 -979.73643 -0.01563 0.00000 0.00000 0.00000 - C -0.04224 1.90049 1.72611 0.02351 -0.04260 0.02726 860.41307 -240.58565 470.20098 -0.00036 0.00000 0.00000 0.00000 - C 0.84966 2.73113 2.78856 0.00928 0.00749 -0.05398 630.78395 -283.78205 1543.64068 -0.01134 0.00000 0.00000 0.00000 - C 1.70706 -0.06511 1.79486 0.01326 0.07861 -0.05082 -1815.71969 -607.46876 -272.72200 -0.00001 0.00000 0.00000 0.00000 - C 2.61264 0.96548 2.60873 0.01698 -0.07540 0.01940 -220.93167 948.13348 413.13663 -0.01496 0.00000 0.00000 0.00000 - C 1.74739 1.79133 3.55628 -0.00612 0.00311 0.01496 -79.91632 864.81176 -895.73315 0.00721 0.00000 0.00000 0.00000 - C 2.57805 2.65618 4.44786 0.05110 0.05365 -0.01923 652.38783 -1664.90646 587.40310 0.01934 0.00000 0.00000 0.00000 - C 1.76368 1.66508 -0.07808 0.04869 0.04262 0.03080 -460.91380 -463.14071 100.13563 0.00702 0.00000 0.00000 0.00000 - C 2.64201 2.63258 0.85945 0.00651 -0.00703 0.05153 -991.25916 272.00764 -694.14208 -0.01384 0.00000 0.00000 0.00000 - C 1.88420 3.59914 1.92852 -0.04899 -0.05430 -0.08620 374.56728 161.01971 -138.51026 -0.00483 0.00000 0.00000 0.00000 - C 2.78427 4.46138 2.62835 0.01632 0.00362 0.05023 -1365.91173 1072.51612 579.79726 0.01447 0.00000 0.00000 0.00000 - C 3.63598 1.74219 1.75549 -0.04542 0.03342 -0.01460 340.64335 -53.12009 154.42201 0.00707 0.00000 0.00000 0.00000 - C 4.53859 2.58487 2.65360 -0.05809 0.00699 0.01866 775.54840 -395.61001 860.12506 0.01380 0.00000 0.00000 0.00000 - C 3.69239 -0.03145 0.03696 -0.04646 -0.00366 -0.01408 -285.49623 1206.30792 -2458.81449 -0.03255 0.00000 0.00000 0.00000 - C 4.53633 0.89074 0.93907 0.00743 -0.03538 0.00595 841.22786 -998.76326 957.82888 0.00010 0.00000 0.00000 0.00000 -16 -time= 230.000 (fs) Energy= -92.27641 (Hartree) Temperature= 1067.273 (Given Temp.= 869.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10191 3.57246 3.58949 -0.01308 0.04181 -0.03700 -520.45942 -115.25435 -413.99158 0.02429 0.00000 0.00000 0.00000 - C 0.78021 4.50496 4.35303 0.01108 -0.05828 0.07003 1351.68196 258.97490 -758.54326 -0.01522 0.00000 0.00000 0.00000 - C -0.03227 1.89618 1.73217 0.02320 -0.03957 0.02754 997.31807 -431.15997 605.88187 -0.00097 0.00000 0.00000 0.00000 - C 0.85663 2.72848 2.80239 0.00179 0.01414 -0.06941 697.46171 -264.60223 1383.18983 -0.01096 0.00000 0.00000 0.00000 - C 1.68866 -0.06813 1.78986 0.03660 0.07545 -0.04887 -1839.67782 -301.99637 -499.58608 -0.00335 0.00000 0.00000 0.00000 - C 2.61105 0.97219 2.61387 0.01150 -0.07836 0.00644 -159.11562 671.18872 513.08296 -0.01383 0.00000 0.00000 0.00000 - C 1.74630 1.80049 3.54756 0.00576 -0.01286 0.03960 -109.52445 915.90976 -872.01479 0.00986 0.00000 0.00000 0.00000 - C 2.58702 2.64106 4.45318 0.04001 0.07024 -0.02888 896.74554 -1511.37190 531.80551 0.02003 0.00000 0.00000 0.00000 - C 1.76092 1.66204 -0.07574 0.05275 0.05141 0.03358 -275.67591 -303.41293 234.49789 0.00825 0.00000 0.00000 0.00000 - C 2.63194 2.63513 0.85438 0.01661 -0.00848 0.05543 -1007.51106 254.22693 -507.06990 -0.01565 0.00000 0.00000 0.00000 - C 1.88604 3.59852 1.92343 -0.04993 -0.05356 -0.07650 183.77490 -61.36584 -508.97954 -0.00501 0.00000 0.00000 0.00000 - C 2.77070 4.47273 2.63652 0.02624 -0.00696 0.03538 -1357.17788 1134.91655 817.35792 0.01485 0.00000 0.00000 0.00000 - C 3.63761 1.74305 1.75648 -0.04282 0.02825 -0.01013 163.45260 85.73085 99.34552 0.00734 0.00000 0.00000 0.00000 - C 4.54423 2.58104 2.66336 -0.07338 0.01388 0.00328 563.93217 -383.46136 976.59561 0.01417 0.00000 0.00000 0.00000 - C 3.68744 -0.01901 0.01070 -0.04164 -0.01377 0.01276 -494.56661 1243.80909 -2626.46840 -0.03120 0.00000 0.00000 0.00000 - C 4.54543 0.87882 0.94931 -0.00436 -0.02298 -0.01331 909.34182 -1192.13187 1024.89645 -0.00259 0.00000 0.00000 0.00000 -16 -time= 231.000 (fs) Energy= -92.26994 (Hartree) Temperature= 1084.896 (Given Temp.= 868.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10789 3.57302 3.58361 -0.00760 0.04465 -0.03059 -598.19344 56.29095 -588.07529 0.02267 0.00000 0.00000 0.00000 - C 0.79478 4.50520 4.34808 -0.00816 -0.06669 0.07528 1456.53666 23.87347 -495.37766 -0.01426 0.00000 0.00000 0.00000 - C -0.02089 1.89001 1.73965 0.02172 -0.03454 0.02682 1138.12941 -616.91064 748.27585 -0.00096 0.00000 0.00000 0.00000 - C 0.86398 2.72632 2.81388 -0.00698 0.02020 -0.08391 734.92535 -216.36905 1149.56901 -0.01062 0.00000 0.00000 0.00000 - C 1.67102 -0.06809 1.78259 0.05789 0.06784 -0.04347 -1764.32807 3.56272 -727.46428 -0.00690 0.00000 0.00000 0.00000 - C 2.60987 0.97588 2.61949 0.00551 -0.07690 -0.00658 -117.49770 369.03025 562.36635 -0.01191 0.00000 0.00000 0.00000 - C 1.74540 1.80949 3.54014 0.01987 -0.02924 0.06255 -90.00237 900.92067 -742.27683 0.01249 0.00000 0.00000 0.00000 - C 2.59806 2.62826 4.45751 0.02782 0.08383 -0.03746 1104.22175 -1279.82371 432.72518 0.02054 0.00000 0.00000 0.00000 - C 1.76027 1.66105 -0.07187 0.05378 0.05892 0.03683 -64.82232 -99.42642 386.42224 0.00874 0.00000 0.00000 0.00000 - C 2.62213 2.63742 0.85143 0.02635 -0.00894 0.05627 -980.80448 229.24639 -294.76887 -0.01640 0.00000 0.00000 0.00000 - C 1.88585 3.59562 1.91489 -0.04753 -0.04987 -0.06193 -19.26323 -290.32101 -853.97058 -0.00531 0.00000 0.00000 0.00000 - C 2.75765 4.48427 2.64654 0.03420 -0.01887 0.01672 -1304.82892 1154.26503 1001.96156 0.01392 0.00000 0.00000 0.00000 - C 3.63751 1.74514 1.75709 -0.03884 0.02036 -0.00422 -10.43438 208.63751 60.85801 0.00711 0.00000 0.00000 0.00000 - C 4.54701 2.57762 2.67369 -0.08513 0.02247 -0.01444 278.17758 -341.45226 1032.49096 0.01420 0.00000 0.00000 0.00000 - C 3.68052 -0.00662 -0.01616 -0.03476 -0.02415 0.04026 -691.80179 1239.06789 -2685.54944 -0.02852 0.00000 0.00000 0.00000 - C 4.55473 0.86541 0.95944 -0.01850 -0.00842 -0.03289 929.98594 -1340.59180 1012.81377 -0.00481 0.00000 0.00000 0.00000 -16 -time= 232.000 (fs) Energy= -92.26246 (Hartree) Temperature= 1080.283 (Given Temp.= 867.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11444 3.57549 3.57619 -0.00153 0.04359 -0.02283 -655.32381 246.99350 -741.74053 0.01985 0.00000 0.00000 0.00000 - C 0.80961 4.50263 4.34610 -0.02544 -0.07061 0.07778 1483.41402 -256.81438 -198.18762 -0.01308 0.00000 0.00000 0.00000 - C -0.00811 1.88212 1.74858 0.01869 -0.02770 0.02467 1277.74831 -788.81971 893.16749 -0.00081 0.00000 0.00000 0.00000 - C 0.87135 2.72492 2.82232 -0.01596 0.02482 -0.09605 736.43761 -140.34333 843.86076 -0.01025 0.00000 0.00000 0.00000 - C 1.65508 -0.06519 1.77318 0.07650 0.05614 -0.03467 -1594.03188 289.90210 -941.33794 -0.00996 0.00000 0.00000 0.00000 - C 2.60888 0.97647 2.62507 -0.00057 -0.07120 -0.01891 -99.07712 59.72398 558.41177 -0.00934 0.00000 0.00000 0.00000 - C 1.74530 1.81765 3.53505 0.03430 -0.04470 0.08148 -9.80666 815.17271 -509.22885 0.01489 0.00000 0.00000 0.00000 - C 2.61074 2.61846 4.46044 0.01599 0.09349 -0.04397 1268.19096 -979.89834 292.96915 0.02113 0.00000 0.00000 0.00000 - C 1.76187 1.66250 -0.06629 0.05085 0.06442 0.04021 159.58954 144.94186 558.32663 0.00828 0.00000 0.00000 0.00000 - C 2.61302 2.63943 0.85074 0.03573 -0.00852 0.05413 -910.69564 200.98070 -69.43358 -0.01596 0.00000 0.00000 0.00000 - C 1.88364 3.59049 1.90338 -0.04251 -0.04386 -0.04329 -220.62140 -513.23260 -1151.09298 -0.00559 0.00000 0.00000 0.00000 - C 2.74550 4.49550 2.65769 0.04042 -0.03078 -0.00428 -1215.20008 1122.96396 1114.86529 0.01184 0.00000 0.00000 0.00000 - C 3.63576 1.74817 1.75755 -0.03407 0.01049 0.00232 -174.74297 303.19837 45.81569 0.00628 0.00000 0.00000 0.00000 - C 4.54632 2.57501 2.68384 -0.09235 0.03179 -0.03309 -69.41664 -261.12555 1015.15384 0.01403 0.00000 0.00000 0.00000 - C 3.67185 0.00527 -0.04244 -0.02653 -0.03445 0.06703 -867.53433 1189.01864 -2628.28282 -0.02484 0.00000 0.00000 0.00000 - C 4.56364 0.85109 0.96861 -0.03380 0.00773 -0.05144 891.07009 -1432.66192 916.73370 -0.00648 0.00000 0.00000 0.00000 -16 -time= 233.000 (fs) Energy= -92.25554 (Hartree) Temperature= 1069.012 (Given Temp.= 866.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12133 3.57990 3.56751 0.00500 0.03861 -0.01383 -688.61063 440.90305 -868.28228 0.01603 0.00000 0.00000 0.00000 - C 0.82398 4.49697 4.34732 -0.03952 -0.06908 0.07693 1437.05029 -565.45124 122.08220 -0.01176 0.00000 0.00000 0.00000 - C 0.00598 1.87274 1.75892 0.01377 -0.01938 0.02085 1409.14525 -938.25430 1034.17608 -0.00100 0.00000 0.00000 0.00000 - C 0.87834 2.72450 2.82706 -0.02376 0.02689 -0.10428 699.39936 -41.54148 473.47849 -0.01001 0.00000 0.00000 0.00000 - C 1.64171 -0.05981 1.76192 0.09201 0.04123 -0.02294 -1336.62503 538.49849 -1126.02354 -0.01204 0.00000 0.00000 0.00000 - C 2.60782 0.97409 2.63009 -0.00656 -0.06175 -0.02977 -105.48518 -238.42232 501.79660 -0.00617 0.00000 0.00000 0.00000 - C 1.74665 1.82424 3.53319 0.04661 -0.05773 0.09440 134.56805 659.85805 -186.08102 0.01674 0.00000 0.00000 0.00000 - C 2.62462 2.61221 4.46163 0.00569 0.09884 -0.04764 1387.78915 -625.80576 119.69415 0.02175 0.00000 0.00000 0.00000 - C 1.76568 1.66672 -0.05878 0.04341 0.06726 0.04306 380.76394 422.52235 751.14797 0.00691 0.00000 0.00000 0.00000 - C 2.60505 2.64116 0.85230 0.04445 -0.00744 0.04916 -797.23341 173.09797 156.34287 -0.01442 0.00000 0.00000 0.00000 - C 1.87955 3.58329 1.88957 -0.03588 -0.03655 -0.02197 -408.95202 -719.54814 -1380.76698 -0.00530 0.00000 0.00000 0.00000 - C 2.73456 4.50589 2.66912 0.04493 -0.04134 -0.02555 -1094.45157 1039.00125 1142.80169 0.00885 0.00000 0.00000 0.00000 - C 3.63250 1.75177 1.75813 -0.02914 -0.00050 0.00873 -325.59679 359.72724 57.73506 0.00484 0.00000 0.00000 0.00000 - C 4.54170 2.57363 2.69301 -0.09438 0.04073 -0.05121 -461.85644 -137.89529 917.44819 0.01371 0.00000 0.00000 0.00000 - C 3.66170 0.01619 -0.06697 -0.01776 -0.04421 0.09149 -1014.99148 1092.31630 -2453.11453 -0.02056 0.00000 0.00000 0.00000 - C 4.57149 0.83650 0.97599 -0.04891 0.02484 -0.06805 785.08652 -1459.00617 737.56506 -0.00758 0.00000 0.00000 0.00000 -16 -time= 234.000 (fs) Energy= -92.25107 (Hartree) Temperature= 1075.170 (Given Temp.= 865.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12828 3.58611 3.55790 0.01207 0.02998 -0.00391 -695.13637 621.29492 -961.25436 0.01149 0.00000 0.00000 0.00000 - C 0.83726 4.48818 4.35183 -0.04981 -0.06139 0.07217 1328.00766 -879.56299 451.58763 -0.01026 0.00000 0.00000 0.00000 - C 0.02122 1.86216 1.77056 0.00703 -0.01029 0.01538 1523.70836 -1057.73308 1163.74500 -0.00200 0.00000 0.00000 0.00000 - C 0.88461 2.72520 2.82759 -0.02903 0.02536 -0.10725 627.25669 70.07321 52.82946 -0.01007 0.00000 0.00000 0.00000 - C 1.63169 -0.05247 1.74924 0.10422 0.02416 -0.00911 -1002.16160 733.86164 -1267.74380 -0.01298 0.00000 0.00000 0.00000 - C 2.60645 0.96901 2.63406 -0.01213 -0.04928 -0.03862 -137.35757 -508.52998 396.53064 -0.00263 0.00000 0.00000 0.00000 - C 1.75001 1.82867 3.53524 0.05448 -0.06659 0.09963 336.54583 442.75087 204.72674 0.01762 0.00000 0.00000 0.00000 - C 2.63929 2.60987 4.46087 -0.00235 0.09966 -0.04798 1467.44811 -234.14018 -76.26226 0.02236 0.00000 0.00000 0.00000 - C 1.77147 1.67395 -0.04915 0.03159 0.06673 0.04437 579.12479 722.99948 963.02677 0.00473 0.00000 0.00000 0.00000 - C 2.59863 2.64265 0.85600 0.05243 -0.00593 0.04182 -641.70442 148.53759 370.10210 -0.01219 0.00000 0.00000 0.00000 - C 1.87378 3.57427 1.87428 -0.02878 -0.02843 0.00008 -576.66806 -902.63452 -1528.63044 -0.00417 0.00000 0.00000 0.00000 - C 2.72507 4.51495 2.67993 0.04784 -0.04924 -0.04484 -948.84486 906.18302 1081.00994 0.00594 0.00000 0.00000 0.00000 - C 3.62789 1.75549 1.75910 -0.02466 -0.01161 0.01415 -461.55255 371.94297 97.04474 0.00308 0.00000 0.00000 0.00000 - C 4.53292 2.57391 2.70040 -0.09087 0.04803 -0.06689 -878.39022 28.24515 738.42895 0.01335 0.00000 0.00000 0.00000 - C 3.65039 0.02569 -0.08863 -0.00931 -0.05271 0.11223 -1130.58031 949.56751 -2165.43258 -0.01629 0.00000 0.00000 0.00000 - C 4.57759 0.82237 0.98079 -0.06237 0.04187 -0.08175 610.30454 -1412.85562 480.29147 -0.00798 0.00000 0.00000 0.00000 -16 -time= 235.000 (fs) Energy= -92.25060 (Hartree) Temperature= 1124.871 (Given Temp.= 864.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13500 3.59383 3.54775 0.01969 0.01827 0.00646 -671.53904 771.87373 -1015.16457 0.00661 0.00000 0.00000 0.00000 - C 0.84896 4.47645 4.35957 -0.05629 -0.04751 0.06332 1169.84836 -1172.80749 773.59932 -0.00858 0.00000 0.00000 0.00000 - C 0.03735 1.85073 1.78330 -0.00107 -0.00112 0.00852 1612.79482 -1142.54258 1274.21141 -0.00351 0.00000 0.00000 0.00000 - C 0.88991 2.72700 2.82361 -0.03099 0.01983 -0.10396 529.31950 179.62488 -397.08112 -0.01072 0.00000 0.00000 0.00000 - C 1.62567 -0.04383 1.73568 0.11290 0.00576 0.00611 -602.10443 864.31316 -1355.54119 -0.01258 0.00000 0.00000 0.00000 - C 2.60451 0.96164 2.63655 -0.01694 -0.03484 -0.04487 -193.94396 -736.23660 249.35373 0.00079 0.00000 0.00000 0.00000 - C 1.75580 1.83046 3.54156 0.05623 -0.07028 0.09635 579.25610 179.27576 632.83340 0.01751 0.00000 0.00000 0.00000 - C 2.65444 2.61163 4.45806 -0.00782 0.09602 -0.04489 1514.81399 176.72225 -281.36705 0.02240 0.00000 0.00000 0.00000 - C 1.77882 1.68428 -0.03727 0.01633 0.06232 0.04306 734.83873 1032.45314 1187.83454 0.00218 0.00000 0.00000 0.00000 - C 2.59417 2.64394 0.86161 0.05932 -0.00413 0.03281 -445.88012 129.26934 561.00117 -0.00968 0.00000 0.00000 0.00000 - C 1.86658 3.56369 1.85840 -0.02212 -0.01969 0.02087 -720.61831 -1057.84965 -1587.89439 -0.00216 0.00000 0.00000 0.00000 - C 2.71722 4.52229 2.68927 0.04886 -0.05372 -0.06029 -784.34347 733.96339 934.36149 0.00348 0.00000 0.00000 0.00000 - C 3.62205 1.75886 1.76070 -0.02108 -0.02197 0.01786 -583.62542 337.46951 160.63365 0.00153 0.00000 0.00000 0.00000 - C 4.51996 2.57623 2.70525 -0.08165 0.05278 -0.07838 -1295.85819 231.71022 485.47199 0.01281 0.00000 0.00000 0.00000 - C 3.63825 0.03333 -0.10639 -0.00178 -0.05918 0.12838 -1214.10671 764.41754 -1776.83788 -0.01221 0.00000 0.00000 0.00000 - C 4.58130 0.80945 0.98233 -0.07290 0.05755 -0.09150 371.14813 -1291.65659 154.58550 -0.00788 0.00000 0.00000 0.00000 -16 -time= 236.000 (fs) Energy= -92.25477 (Hartree) Temperature= 1236.546 (Given Temp.= 863.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14114 3.60261 3.53748 0.02777 0.00426 0.01664 -614.17872 878.00833 -1026.29245 0.00169 0.00000 0.00000 0.00000 - C 0.85873 4.46228 4.37027 -0.05929 -0.02790 0.05059 976.76758 -1417.30690 1069.63104 -0.00629 0.00000 0.00000 0.00000 - C 0.05404 1.83883 1.79689 -0.01018 0.00725 0.00047 1669.07906 -1190.48340 1358.30365 -0.00500 0.00000 0.00000 0.00000 - C 0.89409 2.72970 2.81511 -0.02953 0.01074 -0.09417 418.60688 269.93698 -850.01474 -0.01169 0.00000 0.00000 0.00000 - C 1.62417 -0.03461 1.72187 0.11771 -0.01294 0.02194 -149.44194 921.22338 -1381.01650 -0.01093 0.00000 0.00000 0.00000 - C 2.60178 0.95253 2.63725 -0.02057 -0.01926 -0.04806 -272.83546 -910.87256 69.78204 0.00367 0.00000 0.00000 0.00000 - C 1.76418 1.82936 3.55219 0.05142 -0.06851 0.08468 837.85447 -110.05257 1062.70216 0.01648 0.00000 0.00000 0.00000 - C 2.66983 2.61751 4.45325 -0.01071 0.08822 -0.03851 1538.97882 587.89829 -481.06302 0.02130 0.00000 0.00000 0.00000 - C 1.78713 1.69762 -0.02313 -0.00086 0.05378 0.03801 831.24837 1333.99058 1414.20340 -0.00019 0.00000 0.00000 0.00000 - C 2.59204 2.64511 0.86881 0.06495 -0.00209 0.02298 -213.01749 116.75125 720.45377 -0.00719 0.00000 0.00000 0.00000 - C 1.85817 3.55188 1.84280 -0.01666 -0.01008 0.03821 -841.22623 -1180.84600 -1559.95911 0.00047 0.00000 0.00000 0.00000 - C 2.71114 4.52765 2.69643 0.04749 -0.05452 -0.07010 -608.36460 535.37408 715.76747 0.00161 0.00000 0.00000 0.00000 - C 3.61511 1.76144 1.76312 -0.01876 -0.03067 0.01918 -694.66198 257.66427 241.98502 0.00065 0.00000 0.00000 0.00000 - C 4.50307 2.58086 2.70699 -0.06695 0.05442 -0.08437 -1689.00234 462.81092 173.65802 0.01160 0.00000 0.00000 0.00000 - C 3.62558 0.03877 -0.11942 0.00450 -0.06293 0.13888 -1267.71175 543.96646 -1303.14454 -0.00839 0.00000 0.00000 0.00000 - C 4.58208 0.79847 0.98008 -0.07937 0.07034 -0.09619 77.90533 -1098.06313 -224.99622 -0.00778 0.00000 0.00000 0.00000 -16 -time= 237.000 (fs) Energy= -92.26287 (Hartree) Temperature= 1412.857 (Given Temp.= 862.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14633 3.61189 3.52755 0.03602 -0.01096 0.02575 -519.66437 927.50482 -993.25226 -0.00315 0.00000 0.00000 0.00000 - C 0.86635 4.44642 4.38348 -0.05952 -0.00399 0.03478 762.10606 -1585.77708 1321.02504 -0.00309 0.00000 0.00000 0.00000 - C 0.07090 1.82680 1.81098 -0.01972 0.01415 -0.00854 1686.05917 -1202.84289 1409.11489 -0.00623 0.00000 0.00000 0.00000 - C 0.89718 2.73294 2.80235 -0.02539 -0.00065 -0.07832 309.13065 324.83248 -1276.99749 -0.01232 0.00000 0.00000 0.00000 - C 1.62758 -0.02562 1.70849 0.11824 -0.03099 0.03753 340.35536 899.89057 -1338.41093 -0.00843 0.00000 0.00000 0.00000 - C 2.59809 0.94229 2.63595 -0.02256 -0.00376 -0.04774 -369.47593 -1024.72714 -130.03241 0.00585 0.00000 0.00000 0.00000 - C 1.77502 1.82534 3.56676 0.04089 -0.06179 0.06571 1084.17137 -402.38203 1457.30950 0.01478 0.00000 0.00000 0.00000 - C 2.68532 2.62731 4.44664 -0.01140 0.07655 -0.02924 1549.01646 980.33443 -660.52512 0.01867 0.00000 0.00000 0.00000 - C 1.79570 1.71370 -0.00688 -0.01833 0.04114 0.02860 857.29621 1608.33535 1625.04846 -0.00227 0.00000 0.00000 0.00000 - C 2.59257 2.64623 0.87725 0.06885 0.00014 0.01326 52.43454 112.10635 843.05624 -0.00476 0.00000 0.00000 0.00000 - C 1.84875 3.53922 1.82825 -0.01258 0.00088 0.05060 -941.86805 -1265.79827 -1455.30759 0.00348 0.00000 0.00000 0.00000 - C 2.70683 4.53090 2.70089 0.04334 -0.05190 -0.07322 -430.61236 325.14863 446.43702 0.00060 0.00000 0.00000 0.00000 - C 3.60712 1.76282 1.76644 -0.01761 -0.03717 0.01768 -798.86789 137.81595 331.36712 0.00025 0.00000 0.00000 0.00000 - C 4.48275 2.58794 2.70523 -0.04742 0.05281 -0.08407 -2031.84415 708.49418 -175.26947 0.00976 0.00000 0.00000 0.00000 - C 3.61263 0.04176 -0.12708 0.00933 -0.06307 0.14259 -1294.63680 298.63246 -765.56127 -0.00492 0.00000 0.00000 0.00000 - C 4.57954 0.79006 0.97370 -0.08123 0.07879 -0.09481 -253.60029 -841.56782 -638.00173 -0.00822 0.00000 0.00000 0.00000 -16 -time= 238.000 (fs) Energy= -92.27295 (Hartree) Temperature= 1636.289 (Given Temp.= 861.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15019 3.62101 3.51837 0.04390 -0.02617 0.03298 -385.80995 912.26871 -918.26636 -0.00774 0.00000 0.00000 0.00000 - C 0.87172 4.42987 4.39859 -0.05715 0.02217 0.01720 537.08404 -1655.44312 1511.06618 0.00094 0.00000 0.00000 0.00000 - C 0.08749 1.81497 1.82518 -0.02922 0.01907 -0.01826 1659.12193 -1183.47292 1420.02501 -0.00671 0.00000 0.00000 0.00000 - C 0.89931 2.73627 2.78586 -0.01973 -0.01257 -0.05742 212.47706 332.88543 -1648.90432 -0.01221 0.00000 0.00000 0.00000 - C 1.63606 -0.01762 1.69624 0.11389 -0.04717 0.05163 848.47328 799.55550 -1225.38232 -0.00587 0.00000 0.00000 0.00000 - C 2.59332 0.93154 2.63260 -0.02242 0.01047 -0.04356 -476.87118 -1074.73702 -335.17170 0.00718 0.00000 0.00000 0.00000 - C 1.78794 1.81858 3.58458 0.02644 -0.05110 0.04119 1291.91249 -675.57950 1781.93305 0.01302 0.00000 0.00000 0.00000 - C 2.70085 2.64066 4.43859 -0.01056 0.06153 -0.01744 1552.46705 1334.73025 -805.58622 0.01429 0.00000 0.00000 0.00000 - C 1.80379 1.73205 0.01111 -0.03450 0.02498 0.01479 808.58917 1834.79242 1799.24580 -0.00427 0.00000 0.00000 0.00000 - C 2.59600 2.64739 0.88651 0.07052 0.00262 0.00446 343.34941 116.39302 926.73384 -0.00204 0.00000 0.00000 0.00000 - C 1.83848 3.52618 1.81534 -0.00952 0.01347 0.05712 -1026.37432 -1304.34146 -1291.25235 0.00632 0.00000 0.00000 0.00000 - C 2.70420 4.53208 2.70243 0.03628 -0.04661 -0.06946 -263.04089 117.79334 153.40623 0.00053 0.00000 0.00000 0.00000 - C 3.59812 1.76268 1.77060 -0.01739 -0.04088 0.01317 -899.72729 -13.86811 416.56121 0.00008 0.00000 0.00000 0.00000 - C 4.45976 2.59748 2.69989 -0.02416 0.04801 -0.07741 -2299.10236 954.04498 -534.62129 0.00768 0.00000 0.00000 0.00000 - C 3.59964 0.04219 -0.12900 0.01274 -0.05887 0.13839 -1298.81149 43.43562 -191.86844 -0.00176 0.00000 0.00000 0.00000 - C 4.57351 0.78467 0.96312 -0.07835 0.08182 -0.08665 -603.73693 -538.45714 -1057.91834 -0.00945 0.00000 0.00000 0.00000 -16 -time= 239.000 (fs) Energy= -92.28221 (Hartree) Temperature= 1870.666 (Given Temp.= 860.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15232 3.62930 3.51030 0.05075 -0.04006 0.03752 -213.23607 829.25879 -807.26224 -0.01179 0.00000 0.00000 0.00000 - C 0.87485 4.41375 4.41486 -0.05193 0.04774 -0.00048 313.00999 -1611.61490 1627.77336 0.00498 0.00000 0.00000 0.00000 - C 0.10334 1.80358 1.83903 -0.03800 0.02175 -0.02833 1585.42201 -1138.68878 1385.22111 -0.00645 0.00000 0.00000 0.00000 - C 0.90067 2.73917 2.76647 -0.01370 -0.02327 -0.03285 135.77526 289.79642 -1938.80279 -0.01093 0.00000 0.00000 0.00000 - C 1.64957 -0.01137 1.68578 0.10401 -0.05993 0.06262 1351.22180 625.11341 -1045.22061 -0.00335 0.00000 0.00000 0.00000 - C 2.58747 0.92091 2.62732 -0.01963 0.02217 -0.03531 -585.22971 -1062.81225 -528.06212 0.00756 0.00000 0.00000 0.00000 - C 1.80235 1.80948 3.60466 0.01001 -0.03743 0.01312 1440.87195 -910.16104 2007.29278 0.01126 0.00000 0.00000 0.00000 - C 2.71639 2.65698 4.42956 -0.00930 0.04328 -0.00339 1553.90413 1632.19513 -902.80168 0.00871 0.00000 0.00000 0.00000 - C 1.81066 1.75198 0.03026 -0.04824 0.00656 -0.00247 687.54493 1993.69569 1914.35924 -0.00577 0.00000 0.00000 0.00000 - C 2.60249 2.64870 0.89624 0.06928 0.00524 -0.00292 649.19880 130.63723 972.69436 0.00103 0.00000 0.00000 0.00000 - C 1.82752 3.51331 1.80444 -0.00681 0.02737 0.05737 -1096.89008 -1286.62185 -1089.98970 0.00832 0.00000 0.00000 0.00000 - C 2.70302 4.53133 2.70109 0.02658 -0.03969 -0.05946 -118.82412 -74.49536 -133.68986 0.00094 0.00000 0.00000 0.00000 - C 3.58812 1.76082 1.77544 -0.01755 -0.04149 0.00593 -999.52819 -186.00831 483.96091 0.00014 0.00000 0.00000 0.00000 - C 4.43507 2.60932 2.69113 0.00108 0.04013 -0.06499 -2468.72377 1183.50280 -875.41854 0.00518 0.00000 0.00000 0.00000 - C 3.58680 0.04017 -0.12517 0.01508 -0.04988 0.12556 -1283.99794 -202.48272 382.92459 0.00146 0.00000 0.00000 0.00000 - C 4.56400 0.78256 0.94860 -0.07136 0.07895 -0.07165 -950.51899 -211.31426 -1452.97881 -0.01129 0.00000 0.00000 0.00000 -16 -time= 240.000 (fs) Energy= -92.28764 (Hartree) Temperature= 2068.389 (Given Temp.= 859.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15239 3.63612 3.50359 0.05581 -0.05136 0.03920 -6.17267 681.74400 -670.27996 -0.01497 0.00000 0.00000 0.00000 - C 0.87588 4.39923 4.43153 -0.04319 0.06975 -0.01647 103.32466 -1452.08193 1666.03876 0.00815 0.00000 0.00000 0.00000 - C 0.11800 1.79282 1.85204 -0.04550 0.02241 -0.03826 1465.56999 -1076.23296 1300.90575 -0.00589 0.00000 0.00000 0.00000 - C 0.90148 2.74116 2.74522 -0.00809 -0.03156 -0.00618 81.71369 199.18062 -2124.40855 -0.00819 0.00000 0.00000 0.00000 - C 1.66777 -0.00748 1.67769 0.08804 -0.06767 0.06878 1820.01451 389.35747 -809.09170 -0.00070 0.00000 0.00000 0.00000 - C 2.58065 0.91094 2.62043 -0.01392 0.03037 -0.02294 -681.97271 -996.72780 -689.00665 0.00706 0.00000 0.00000 0.00000 - C 1.81754 1.79859 3.62577 -0.00625 -0.02185 -0.01595 1518.40652 -1089.76926 2111.85877 0.00877 0.00000 0.00000 0.00000 - C 2.73192 2.67552 4.42016 -0.00890 0.02181 0.01275 1553.42505 1853.39972 -939.45016 0.00318 0.00000 0.00000 0.00000 - C 1.81569 1.77269 0.04977 -0.05871 -0.01203 -0.02151 502.57245 2070.19272 1951.38645 -0.00599 0.00000 0.00000 0.00000 - C 2.61204 2.65025 0.90608 0.06442 0.00761 -0.00877 955.19485 155.42929 984.48589 0.00447 0.00000 0.00000 0.00000 - C 1.81599 3.50127 1.79567 -0.00359 0.04175 0.05170 -1152.65656 -1204.29813 -876.94722 0.00913 0.00000 0.00000 0.00000 - C 2.70291 4.52890 2.69723 0.01479 -0.03219 -0.04471 -10.56026 -242.85763 -385.95916 0.00111 0.00000 0.00000 0.00000 - C 3.57715 1.75717 1.78065 -0.01722 -0.03880 -0.00337 -1097.81958 -364.64420 520.69570 0.00000 0.00000 0.00000 0.00000 - C 4.40982 2.62312 2.67944 0.02637 0.02960 -0.04793 -2525.45745 1380.43844 -1169.19470 0.00233 0.00000 0.00000 0.00000 - C 3.57427 0.03600 -0.11599 0.01688 -0.03617 0.10376 -1252.74118 -416.65183 917.91324 0.00482 0.00000 0.00000 0.00000 - C 4.55127 0.78369 0.93071 -0.06131 0.07053 -0.05042 -1272.84133 113.52148 -1788.94646 -0.01327 0.00000 0.00000 0.00000 -16 -time= 241.000 (fs) Energy= -92.28669 (Hartree) Temperature= 2181.659 (Given Temp.= 858.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15012 3.64092 3.49840 0.05856 -0.05925 0.03811 226.75653 479.79440 -519.34270 -0.01734 0.00000 0.00000 0.00000 - C 0.87513 4.38734 4.44782 -0.03057 0.08572 -0.02944 -74.86738 -1189.22550 1629.16903 0.01044 0.00000 0.00000 0.00000 - C 0.13104 1.78278 1.86370 -0.05145 0.02155 -0.04748 1303.69007 -1003.78414 1166.09534 -0.00516 0.00000 0.00000 0.00000 - C 0.90198 2.74187 2.72332 -0.00347 -0.03700 0.02088 49.60878 70.67148 -2190.62905 -0.00400 0.00000 0.00000 0.00000 - C 1.69000 -0.00634 1.67232 0.06565 -0.06925 0.06885 2222.31548 113.75369 -537.33473 0.00188 0.00000 0.00000 0.00000 - C 2.57312 0.90205 2.61245 -0.00534 0.03450 -0.00697 -753.00319 -889.56395 -797.81901 0.00586 0.00000 0.00000 0.00000 - C 1.83275 1.78656 3.64663 -0.02040 -0.00568 -0.04359 1521.36352 -1202.32230 2085.62733 0.00585 0.00000 0.00000 0.00000 - C 2.74738 2.69531 4.41112 -0.01059 -0.00281 0.03087 1545.98317 1979.18832 -904.05695 -0.00169 0.00000 0.00000 0.00000 - C 1.81836 1.79327 0.06876 -0.06520 -0.02880 -0.03999 267.19768 2058.89086 1898.92014 -0.00534 0.00000 0.00000 0.00000 - C 2.62447 2.65215 0.91575 0.05554 0.00934 -0.01343 1242.40513 189.57844 966.72510 0.00769 0.00000 0.00000 0.00000 - C 1.80409 3.49073 1.78889 0.00099 0.05547 0.04128 -1189.52254 -1053.56577 -677.81254 0.00917 0.00000 0.00000 0.00000 - C 2.70342 4.52508 2.69143 0.00150 -0.02471 -0.02702 51.08227 -382.43072 -579.86705 0.00031 0.00000 0.00000 0.00000 - C 3.56524 1.75183 1.78582 -0.01549 -0.03288 -0.01375 -1190.55840 -534.11322 516.63867 -0.00007 0.00000 0.00000 0.00000 - C 4.38518 2.63842 2.66553 0.05016 0.01642 -0.02773 -2463.47693 1529.74211 -1391.47263 -0.00109 0.00000 0.00000 0.00000 - C 3.56221 0.03024 -0.10230 0.01903 -0.01844 0.07345 -1206.06223 -576.13290 1368.59604 0.00881 0.00000 0.00000 0.00000 - C 4.53575 0.78779 0.91037 -0.04948 0.05778 -0.02456 -1552.91196 409.51919 -2033.43698 -0.01532 0.00000 0.00000 0.00000 -16 -time= 242.000 (fs) Energy= -92.27786 (Hartree) Temperature= 2174.421 (Given Temp.= 857.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14538 3.64331 3.49473 0.05899 -0.06331 0.03484 473.48828 238.90182 -367.33103 -0.01906 0.00000 0.00000 0.00000 - C 0.87310 4.37885 4.46309 -0.01414 0.09445 -0.03925 -202.90432 -848.36012 1527.79801 0.01163 0.00000 0.00000 0.00000 - C 0.14210 1.77350 1.87354 -0.05579 0.01989 -0.05514 1106.55036 -927.56186 983.67999 -0.00451 0.00000 0.00000 0.00000 - C 0.90234 2.74104 2.70200 0.00009 -0.03974 0.04656 35.94642 -82.88837 -2131.82465 0.00176 0.00000 0.00000 0.00000 - C 1.71524 -0.00807 1.66974 0.03758 -0.06453 0.06290 2524.27466 -173.43527 -257.61779 0.00442 0.00000 0.00000 0.00000 - C 2.56527 0.89447 2.60408 0.00562 0.03460 0.01141 -784.79065 -757.97868 -836.96596 0.00464 0.00000 0.00000 0.00000 - C 1.84731 1.77414 3.66594 -0.03152 0.01022 -0.06770 1456.20596 -1241.93282 1931.22574 0.00137 0.00000 0.00000 0.00000 - C 2.76260 2.71523 4.40325 -0.01510 -0.02993 0.05040 1521.96667 1992.46573 -787.09087 -0.00491 0.00000 0.00000 0.00000 - C 1.81836 1.81293 0.08633 -0.06769 -0.04214 -0.05586 -0.51078 1965.05789 1757.11958 -0.00507 0.00000 0.00000 0.00000 - C 2.63936 2.65445 0.92499 0.04256 0.00987 -0.01740 1489.67176 230.38289 923.43718 0.01074 0.00000 0.00000 0.00000 - C 1.79209 3.48237 1.78375 0.00733 0.06741 0.02786 -1200.58127 -836.83674 -514.63186 0.00859 0.00000 0.00000 0.00000 - C 2.70400 4.52017 2.68444 -0.01258 -0.01765 -0.00837 58.11167 -490.70575 -699.62078 -0.00158 0.00000 0.00000 0.00000 - C 3.55254 1.74505 1.79048 -0.01162 -0.02401 -0.02394 -1270.19957 -678.30207 466.19687 -0.00004 0.00000 0.00000 0.00000 - C 4.36232 2.65459 2.65028 0.07101 0.00116 -0.00617 -2286.32822 1617.26425 -1524.66709 -0.00480 0.00000 0.00000 0.00000 - C 3.55079 0.02363 -0.08538 0.02241 0.00231 0.03611 -1142.25171 -660.77306 1691.98630 0.01338 0.00000 0.00000 0.00000 - C 4.51796 0.79434 0.88875 -0.03705 0.04249 0.00355 -1778.64924 654.70217 -2161.69364 -0.01656 0.00000 0.00000 0.00000 -16 -time= 243.000 (fs) Energy= -92.26138 (Hartree) Temperature= 2034.348 (Given Temp.= 856.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13817 3.64308 3.49247 0.05741 -0.06358 0.03030 721.38895 -22.40632 -225.24719 -0.01998 0.00000 0.00000 0.00000 - C 0.87047 4.37423 4.47685 0.00489 0.09593 -0.04667 -262.95779 -462.57995 1375.37494 0.01162 0.00000 0.00000 0.00000 - C 0.15093 1.76499 1.88115 -0.05859 0.01817 -0.06048 882.56697 -851.60097 761.63849 -0.00346 0.00000 0.00000 0.00000 - C 0.90270 2.73856 2.68247 0.00284 -0.04017 0.06905 36.53447 -248.58825 -1953.03740 0.00826 0.00000 0.00000 0.00000 - C 1.74221 -0.01250 1.66976 0.00578 -0.05460 0.05237 2697.23616 -442.59753 1.61607 0.00639 0.00000 0.00000 0.00000 - C 2.55760 0.88827 2.59613 0.01793 0.03130 0.03051 -766.80249 -619.85068 -795.23287 0.00405 0.00000 0.00000 0.00000 - C 1.86066 1.76206 3.68258 -0.03958 0.02497 -0.08656 1335.28806 -1208.22496 1663.49354 -0.00510 0.00000 0.00000 0.00000 - C 2.77729 2.73405 4.39742 -0.02236 -0.05841 0.07012 1469.61194 1881.51129 -583.29986 -0.00584 0.00000 0.00000 0.00000 - C 1.81554 1.83096 0.10170 -0.06641 -0.05101 -0.06770 -281.36692 1803.26745 1537.32286 -0.00588 0.00000 0.00000 0.00000 - C 2.65613 2.65718 0.93356 0.02579 0.00900 -0.02129 1676.29009 272.61550 857.56797 0.01360 0.00000 0.00000 0.00000 - C 1.78030 3.47673 1.77972 0.01509 0.07656 0.01354 -1178.34027 -563.12799 -402.49639 0.00798 0.00000 0.00000 0.00000 - C 2.70406 4.51450 2.67705 -0.02676 -0.01103 0.00937 6.28351 -567.53468 -739.02681 -0.00447 0.00000 0.00000 0.00000 - C 3.53927 1.73722 1.79418 -0.00535 -0.01288 -0.03279 -1327.03264 -782.77576 370.09951 -0.00010 0.00000 0.00000 0.00000 - C 4.34225 2.67092 2.63468 0.08726 -0.01488 0.01451 -2007.25654 1632.74381 -1560.53770 -0.00824 0.00000 0.00000 0.00000 - C 3.54022 0.01707 -0.06685 0.02758 0.02433 -0.00557 -1057.03395 -655.95918 1853.31282 0.01797 0.00000 0.00000 0.00000 - C 4.49851 0.80269 0.86714 -0.02492 0.02688 0.03126 -1944.40952 835.10823 -2161.54799 -0.01680 0.00000 0.00000 0.00000 -16 -time= 244.000 (fs) Energy= -92.23956 (Hartree) Temperature= 1782.114 (Given Temp.= 855.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12857 3.64023 3.49147 0.05443 -0.06062 0.02542 959.73630 -285.64993 -100.16437 -0.02007 0.00000 0.00000 0.00000 - C 0.86804 4.37356 4.48869 0.02451 0.09125 -0.05279 -243.23173 -66.44900 1184.14843 0.01088 0.00000 0.00000 0.00000 - C 0.15734 1.75721 1.88628 -0.06021 0.01702 -0.06278 641.19427 -777.73465 512.41845 -0.00181 0.00000 0.00000 0.00000 - C 0.90319 2.73440 2.66577 0.00535 -0.03878 0.08658 48.17574 -415.27806 -1669.96949 0.01495 0.00000 0.00000 0.00000 - C 1.76946 -0.01919 1.67194 -0.02665 -0.04116 0.03977 2724.58815 -669.23875 218.27923 0.00745 0.00000 0.00000 0.00000 - C 2.55066 0.88336 2.58942 0.03067 0.02542 0.04842 -693.78572 -491.32071 -670.06201 0.00412 0.00000 0.00000 0.00000 - C 1.87239 1.75099 3.69565 -0.04545 0.03771 -0.09977 1173.14317 -1106.67276 1307.58282 -0.01328 0.00000 0.00000 0.00000 - C 2.79108 2.75047 4.39448 -0.03135 -0.08651 0.08810 1378.90707 1642.20822 -293.96667 -0.00477 0.00000 0.00000 0.00000 - C 1.80998 1.84690 0.11430 -0.06171 -0.05547 -0.07486 -556.64395 1594.49453 1259.30061 -0.00822 0.00000 0.00000 0.00000 - C 2.67398 2.66028 0.94127 0.00602 0.00680 -0.02554 1785.06268 310.06860 770.63019 0.01615 0.00000 0.00000 0.00000 - C 1.76913 3.47426 1.77625 0.02339 0.08206 0.00054 -1117.64343 -247.26747 -347.00083 0.00730 0.00000 0.00000 0.00000 - C 2.70302 4.50836 2.67003 -0.04014 -0.00467 0.02473 -104.58895 -614.07852 -701.25214 -0.00771 0.00000 0.00000 0.00000 - C 3.52576 1.72885 1.79653 0.00307 -0.00045 -0.03936 -1351.08341 -837.27109 234.95456 -0.00001 0.00000 0.00000 0.00000 - C 4.32576 2.68665 2.61965 0.09816 -0.03077 0.03270 -1649.09253 1573.22453 -1502.57962 -0.01142 0.00000 0.00000 0.00000 - C 3.53078 0.01151 -0.04852 0.03381 0.04540 -0.04756 -944.47793 -556.32873 1832.76805 0.02227 0.00000 0.00000 0.00000 - C 4.47801 0.81216 0.84679 -0.01323 0.01294 0.05614 -2050.25973 947.29380 -2035.08723 -0.01584 0.00000 0.00000 0.00000 -16 -time= 245.000 (fs) Energy= -92.21663 (Hartree) Temperature= 1470.257 (Given Temp.= 854.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11676 3.63488 3.49152 0.05063 -0.05506 0.02108 1181.45199 -535.13043 5.14302 -0.01952 0.00000 0.00000 0.00000 - C 0.86663 4.37667 4.49832 0.04230 0.08182 -0.05863 -141.51686 310.42751 962.79278 0.00990 0.00000 0.00000 0.00000 - C 0.16125 1.75016 1.88879 -0.06112 0.01687 -0.06180 390.58446 -705.23588 251.78432 0.00017 0.00000 0.00000 0.00000 - C 0.90389 2.72866 2.65269 0.00828 -0.03593 0.09820 69.94959 -574.21184 -1307.56095 0.02099 0.00000 0.00000 0.00000 - C 1.79552 -0.02756 1.67576 -0.05685 -0.02600 0.02776 2606.40868 -837.27109 381.88516 0.00774 0.00000 0.00000 0.00000 - C 2.54501 0.87951 2.58474 0.04277 0.01787 0.06346 -565.29503 -384.97089 -468.12444 0.00487 0.00000 0.00000 0.00000 - C 1.88221 1.74152 3.70457 -0.05028 0.04781 -0.10725 981.90380 -947.77528 891.91846 -0.02236 0.00000 0.00000 0.00000 - C 2.80354 2.76327 4.39519 -0.04007 -0.11173 0.10139 1245.27908 1280.19947 70.68536 -0.00237 0.00000 0.00000 0.00000 - C 1.80188 1.86051 0.12376 -0.05415 -0.05610 -0.07777 -809.94679 1360.77708 946.62005 -0.01170 0.00000 0.00000 0.00000 - C 2.69202 2.66365 0.94790 -0.01540 0.00391 -0.03027 1804.52476 337.18483 663.00465 0.01837 0.00000 0.00000 0.00000 - C 1.75895 3.47518 1.77281 0.03100 0.08354 -0.00928 -1017.96798 92.21144 -343.68886 0.00642 0.00000 0.00000 0.00000 - C 2.70032 4.50204 2.66406 -0.05163 0.00153 0.03663 -270.17848 -631.61092 -597.03657 -0.01037 0.00000 0.00000 0.00000 - C 3.51241 1.72048 1.79725 0.01279 0.01218 -0.04320 -1334.63808 -836.72224 71.84233 -0.00001 0.00000 0.00000 0.00000 - C 4.31337 2.70107 2.60602 0.10424 -0.04559 0.04736 -1239.18865 1441.53149 -1363.10279 -0.01447 0.00000 0.00000 0.00000 - C 3.52275 0.00783 -0.03221 0.03938 0.06269 -0.08491 -802.29873 -367.32024 1631.13241 0.02598 0.00000 0.00000 0.00000 - C 4.45702 0.82214 0.82882 -0.00176 0.00204 0.07661 -2099.07174 997.91699 -1797.29494 -0.01364 0.00000 0.00000 0.00000 -16 -time= 246.000 (fs) Energy= -92.19765 (Hartree) Temperature= 1170.929 (Given Temp.= 853.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10292 3.62729 3.49244 0.04642 -0.04760 0.01780 1383.33108 -759.02042 92.16836 -0.01829 0.00000 0.00000 0.00000 - C 0.86696 4.38313 4.50547 0.05623 0.06895 -0.06428 33.64880 645.98803 715.70361 0.00892 0.00000 0.00000 0.00000 - C 0.16261 1.74384 1.88875 -0.06201 0.01785 -0.05772 136.31242 -631.56885 -4.28608 0.00223 0.00000 0.00000 0.00000 - C 0.90492 2.72147 2.64374 0.01223 -0.03196 0.10380 103.66070 -719.00729 -895.00714 0.02555 0.00000 0.00000 0.00000 - C 1.81909 -0.03696 1.68070 -0.08259 -0.01044 0.01834 2356.98153 -939.57903 494.29525 0.00778 0.00000 0.00000 0.00000 - C 2.54115 0.87642 2.58271 0.05352 0.00939 0.07432 -385.73562 -309.05628 -203.65360 0.00588 0.00000 0.00000 0.00000 - C 1.88990 1.73407 3.70902 -0.05504 0.05504 -0.10951 768.90496 -745.16480 444.79027 -0.03080 0.00000 0.00000 0.00000 - C 2.81426 2.77139 4.40007 -0.04574 -0.13104 0.10700 1072.86344 812.23241 488.43672 -0.00025 0.00000 0.00000 0.00000 - C 1.79159 1.87173 0.12997 -0.04439 -0.05394 -0.07759 -1028.54611 1121.70026 620.70133 -0.01538 0.00000 0.00000 0.00000 - C 2.70933 2.66716 0.95324 -0.03684 0.00110 -0.03534 1730.57869 351.41217 534.55130 0.02018 0.00000 0.00000 0.00000 - C 1.75011 3.47955 1.76902 0.03680 0.08095 -0.01467 -884.33415 436.10685 -379.81907 0.00536 0.00000 0.00000 0.00000 - C 2.69550 4.49582 2.65964 -0.06010 0.00758 0.04447 -481.48060 -621.60567 -442.43139 -0.01166 0.00000 0.00000 0.00000 - C 3.49967 1.71266 1.79618 0.02279 0.02400 -0.04418 -1274.25805 -781.64154 -106.48985 -0.00006 0.00000 0.00000 0.00000 - C 4.30534 2.71352 2.59442 0.10641 -0.05848 0.05818 -802.32812 1245.30839 -1159.85075 -0.01743 0.00000 0.00000 0.00000 - C 3.51640 0.00677 -0.01949 0.04192 0.07351 -0.11273 -635.33796 -106.70136 1271.83215 0.02862 0.00000 0.00000 0.00000 - C 4.43608 0.83215 0.81411 0.01009 -0.00526 0.09160 -2094.26100 1000.59715 -1470.94110 -0.01065 0.00000 0.00000 0.00000 -16 -time= 247.000 (fs) Energy= -92.18715 (Hartree) Temperature= 955.464 (Given Temp.= 852.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08728 3.61779 3.49409 0.04190 -0.03878 0.01586 1564.58300 -949.50003 164.95788 -0.01669 0.00000 0.00000 0.00000 - C 0.86961 4.39238 4.50993 0.06494 0.05393 -0.06928 265.12545 925.44138 445.83578 0.00821 0.00000 0.00000 0.00000 - C 0.16141 1.73831 1.88633 -0.06319 0.01985 -0.05112 -120.05799 -553.37893 -241.89690 0.00382 0.00000 0.00000 0.00000 - C 0.90646 2.71302 2.63914 0.01752 -0.02720 0.10364 153.36060 -845.34601 -460.78217 0.02823 0.00000 0.00000 0.00000 - C 1.83909 -0.04672 1.68637 -0.10268 0.00480 0.01244 1999.70303 -975.65982 566.38004 0.00780 0.00000 0.00000 0.00000 - C 2.53953 0.87374 2.58375 0.06242 0.00045 0.08025 -162.37950 -268.04299 104.12298 0.00700 0.00000 0.00000 0.00000 - C 1.89527 1.72894 3.70893 -0.06033 0.05969 -0.10737 536.66846 -512.91205 -9.43923 -0.03710 0.00000 0.00000 0.00000 - C 2.82303 2.77406 4.40933 -0.04617 -0.14220 0.10263 876.72746 266.59553 925.82542 0.00039 0.00000 0.00000 0.00000 - C 1.77955 1.88064 0.13294 -0.03325 -0.05001 -0.07564 -1203.87347 891.44585 296.69215 -0.01821 0.00000 0.00000 0.00000 - C 2.72499 2.67070 0.95710 -0.05670 -0.00095 -0.04035 1566.31292 353.46302 385.21782 0.02150 0.00000 0.00000 0.00000 - C 1.74284 3.48721 1.76464 0.04006 0.07472 -0.01535 -726.23303 766.50774 -437.37424 0.00366 0.00000 0.00000 0.00000 - C 2.68825 4.48997 2.65708 -0.06482 0.01336 0.04812 -725.50113 -585.78303 -255.89634 -0.01118 0.00000 0.00000 0.00000 - C 3.48796 1.70589 1.79331 0.03209 0.03411 -0.04217 -1171.02009 -677.01584 -287.59552 0.00008 0.00000 0.00000 0.00000 - C 4.30176 2.72347 2.58530 0.10525 -0.06869 0.06517 -358.07446 995.44050 -911.62082 -0.02027 0.00000 0.00000 0.00000 - C 3.51182 0.00874 -0.01151 0.03954 0.07553 -0.12754 -457.94801 197.00067 798.34827 0.02993 0.00000 0.00000 0.00000 - C 4.41571 0.84186 0.80328 0.02299 -0.00914 0.10046 -2037.39325 971.74401 -1082.77511 -0.00720 0.00000 0.00000 0.00000 -16 -time= 248.000 (fs) Energy= -92.18764 (Hartree) Temperature= 873.276 (Given Temp.= 851.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07003 3.60677 3.49639 0.03692 -0.02903 0.01527 1725.06774 -1101.68255 229.06589 -0.01499 0.00000 0.00000 0.00000 - C 0.87492 4.40379 4.51150 0.06774 0.03773 -0.07259 530.62292 1140.48683 157.11461 0.00786 0.00000 0.00000 0.00000 - C 0.15762 1.73364 1.88183 -0.06446 0.02242 -0.04257 -379.27402 -467.17382 -450.46524 0.00465 0.00000 0.00000 0.00000 - C 0.90870 2.70351 2.63883 0.02404 -0.02212 0.09831 224.44281 -950.63665 -30.28618 0.02886 0.00000 0.00000 0.00000 - C 1.85470 -0.05620 1.69250 -0.11616 0.01902 0.01017 1561.35949 -948.15484 613.25278 0.00782 0.00000 0.00000 0.00000 - C 2.54049 0.87110 2.58809 0.06911 -0.00852 0.08113 96.06033 -263.96373 433.87960 0.00806 0.00000 0.00000 0.00000 - C 1.89811 1.72631 3.70441 -0.06600 0.06216 -0.10155 284.13085 -262.94357 -451.48960 -0.04007 0.00000 0.00000 0.00000 - C 2.82983 2.77085 4.42274 -0.04121 -0.14417 0.08787 679.86137 -320.98455 1341.32498 -0.00099 0.00000 0.00000 0.00000 - C 1.76624 1.88743 0.13277 -0.02130 -0.04519 -0.07310 -1331.34152 678.67653 -17.09140 -0.01955 0.00000 0.00000 0.00000 - C 2.73820 2.67417 0.95926 -0.07370 -0.00162 -0.04491 1320.70385 346.94904 216.09415 0.02213 0.00000 0.00000 0.00000 - C 1.73729 3.49789 1.75967 0.04052 0.06539 -0.01164 -555.46916 1068.41110 -497.10155 0.00137 0.00000 0.00000 0.00000 - C 2.67838 4.48471 2.65652 -0.06528 0.01880 0.04759 -986.68093 -526.06678 -55.67784 -0.00900 0.00000 0.00000 0.00000 - C 3.47766 1.70058 1.78872 0.03975 0.04198 -0.03718 -1029.62548 -531.14571 -458.94808 0.00049 0.00000 0.00000 0.00000 - C 4.30255 2.73052 2.57894 0.10117 -0.07559 0.06851 78.30139 704.91495 -636.05742 -0.02274 0.00000 0.00000 0.00000 - C 3.50891 0.01380 -0.00884 0.03193 0.06807 -0.12814 -291.45262 506.66029 266.93683 0.03002 0.00000 0.00000 0.00000 - C 4.39644 0.85113 0.79667 0.03665 -0.00996 0.10285 -1926.70702 926.65345 -660.55155 -0.00393 0.00000 0.00000 0.00000 -16 -time= 249.000 (fs) Energy= -92.19905 (Hartree) Temperature= 939.434 (Given Temp.= 850.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05139 3.59465 3.49929 0.03151 -0.01877 0.01607 1863.46917 -1212.32173 290.13154 -0.01353 0.00000 0.00000 0.00000 - C 0.88298 4.41666 4.51007 0.06442 0.02115 -0.07310 805.42742 1286.94960 -143.07053 0.00778 0.00000 0.00000 0.00000 - C 0.15120 1.72993 1.87561 -0.06481 0.02492 -0.03254 -641.62169 -370.95580 -622.17839 0.00472 0.00000 0.00000 0.00000 - C 0.91192 2.69317 2.64258 0.03079 -0.01705 0.08806 321.72936 -1034.01374 374.78506 0.02761 0.00000 0.00000 0.00000 - C 1.86541 -0.06482 1.69900 -0.12242 0.03169 0.01106 1070.65754 -862.13643 650.24933 0.00772 0.00000 0.00000 0.00000 - C 2.54429 0.86813 2.59573 0.07320 -0.01691 0.07707 379.97883 -296.77816 764.53069 0.00884 0.00000 0.00000 0.00000 - C 1.89821 1.72626 3.69575 -0.07120 0.06241 -0.09251 10.15027 -4.71633 -866.08228 -0.03946 0.00000 0.00000 0.00000 - C 2.83488 2.76173 4.43967 -0.03321 -0.13721 0.06452 504.81582 -911.96040 1692.49494 -0.00419 0.00000 0.00000 0.00000 - C 1.75216 1.89230 0.12959 -0.00881 -0.03990 -0.07052 -1408.39744 487.34613 -318.00778 -0.01931 0.00000 0.00000 0.00000 - C 2.74827 2.67754 0.95955 -0.08699 -0.00068 -0.04853 1006.76191 337.67387 29.41249 0.02197 0.00000 0.00000 0.00000 - C 1.73345 3.51119 1.75426 0.03826 0.05351 -0.00463 -384.11973 1329.35800 -541.07242 -0.00108 0.00000 0.00000 0.00000 - C 2.66590 4.48026 2.65793 -0.06163 0.02387 0.04330 -1247.58185 -444.29989 140.75146 -0.00559 0.00000 0.00000 0.00000 - C 3.46909 1.69704 1.78263 0.04518 0.04734 -0.02940 -857.68195 -353.87369 -608.42976 0.00103 0.00000 0.00000 0.00000 - C 4.30749 2.73441 2.57546 0.09416 -0.07870 0.06836 494.38519 388.18819 -348.87901 -0.02427 0.00000 0.00000 0.00000 - C 3.50733 0.02163 -0.01147 0.02112 0.05239 -0.11596 -157.58104 783.12641 -262.89814 0.02913 0.00000 0.00000 0.00000 - C 4.37883 0.85991 0.79436 0.05021 -0.00840 0.09882 -1760.39184 878.41397 -231.73719 -0.00137 0.00000 0.00000 0.00000 -16 -time= 250.000 (fs) Energy= -92.21894 (Hartree) Temperature= 1133.489 (Given Temp.= 849.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03162 3.58186 3.50282 0.02567 -0.00856 0.01816 1977.56356 -1279.32692 353.85412 -0.01230 0.00000 0.00000 0.00000 - C 0.89361 4.43029 4.50565 0.05522 0.00489 -0.06972 1063.94529 1363.30593 -442.82513 0.00784 0.00000 0.00000 0.00000 - C 0.14217 1.72728 1.86810 -0.06295 0.02629 -0.02139 -903.00405 -265.16011 -750.93108 0.00425 0.00000 0.00000 0.00000 - C 0.91638 2.68222 2.64992 0.03632 -0.01224 0.07325 445.82858 -1095.43147 734.15382 0.02470 0.00000 0.00000 0.00000 - C 1.87098 -0.07206 1.70591 -0.12079 0.04191 0.01412 557.69699 -724.32636 690.28927 0.00725 0.00000 0.00000 0.00000 - C 2.55107 0.86449 2.60649 0.07437 -0.02406 0.06848 678.21084 -363.81973 1075.38683 0.00925 0.00000 0.00000 0.00000 - C 1.89538 1.72878 3.68335 -0.07437 0.06013 -0.08017 -283.01659 252.35484 -1239.69354 -0.03584 0.00000 0.00000 0.00000 - C 2.83852 2.74704 4.45911 -0.02600 -0.12231 0.03569 363.89333 -1469.10985 1943.85653 -0.00842 0.00000 0.00000 0.00000 - C 1.73783 1.89549 0.12353 0.00398 -0.03443 -0.06803 -1432.77927 319.05252 -605.68375 -0.01792 0.00000 0.00000 0.00000 - C 2.75467 2.68087 0.95784 -0.09592 0.00181 -0.05092 640.20963 332.13941 -170.67044 0.02108 0.00000 0.00000 0.00000 - C 1.73121 3.52657 1.74870 0.03385 0.03965 0.00435 -223.30970 1538.57627 -555.61296 -0.00336 0.00000 0.00000 0.00000 - C 2.65100 4.47684 2.66111 -0.05441 0.02852 0.03572 -1490.77271 -342.18935 317.80373 -0.00163 0.00000 0.00000 0.00000 - C 3.46244 1.69548 1.77539 0.04806 0.04999 -0.01907 -664.38526 -155.90760 -724.35156 0.00169 0.00000 0.00000 0.00000 - C 4.31627 2.73502 2.57481 0.08415 -0.07781 0.06486 877.96159 60.99104 -64.51636 -0.02439 0.00000 0.00000 0.00000 - C 3.50664 0.03156 -0.01885 0.01026 0.03131 -0.09393 -69.24318 992.32514 -738.10979 0.02745 0.00000 0.00000 0.00000 - C 4.36345 0.86828 0.79613 0.06239 -0.00539 0.08876 -1538.79905 836.52625 177.05031 0.00034 0.00000 0.00000 0.00000 -16 -time= 251.000 (fs) Energy= -92.24327 (Hartree) Temperature= 1407.067 (Given Temp.= 848.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01098 3.56884 3.50708 0.01945 0.00131 0.02129 2063.94603 -1301.98841 425.06591 -0.01108 0.00000 0.00000 0.00000 - C 0.90642 4.44399 4.49839 0.04087 -0.01043 -0.06210 1280.82923 1370.20674 -725.39428 0.00767 0.00000 0.00000 0.00000 - C 0.13064 1.72573 1.85978 -0.05757 0.02541 -0.00943 -1153.14301 -154.34729 -831.65334 0.00363 0.00000 0.00000 0.00000 - C 0.92229 2.67087 2.66021 0.03908 -0.00756 0.05437 590.94516 -1135.04322 1028.35150 0.02041 0.00000 0.00000 0.00000 - C 1.87154 -0.07751 1.71332 -0.11094 0.04868 0.01804 55.32228 -544.75583 741.60565 0.00638 0.00000 0.00000 0.00000 - C 2.56085 0.85990 2.61995 0.07221 -0.02904 0.05601 977.61898 -459.17906 1346.60449 0.00937 0.00000 0.00000 0.00000 - C 1.88952 1.73376 3.66778 -0.07395 0.05461 -0.06432 -586.19421 497.38523 -1557.49526 -0.02993 0.00000 0.00000 0.00000 - C 2.84105 2.72746 4.47982 -0.02320 -0.10048 0.00497 253.43149 -1957.93846 2071.70523 -0.01270 0.00000 0.00000 0.00000 - C 1.72380 1.89724 0.11473 0.01696 -0.02886 -0.06535 -1402.41141 174.34719 -879.74140 -0.01592 0.00000 0.00000 0.00000 - C 2.75706 2.68423 0.95406 -0.10003 0.00536 -0.05178 239.35456 336.40908 -378.55070 0.01946 0.00000 0.00000 0.00000 - C 1.73040 3.54344 1.74338 0.02802 0.02458 0.01390 -81.80056 1686.81220 -532.34002 -0.00517 0.00000 0.00000 0.00000 - C 2.63400 4.47463 2.66573 -0.04435 0.03269 0.02549 -1700.07216 -221.41685 461.63083 0.00201 0.00000 0.00000 0.00000 - C 3.45784 1.69600 1.76743 0.04842 0.05003 -0.00673 -460.11992 51.35401 -795.79439 0.00249 0.00000 0.00000 0.00000 - C 4.32843 2.73242 2.57684 0.07079 -0.07279 0.05817 1215.66737 -259.66450 202.92143 -0.02291 0.00000 0.00000 0.00000 - C 3.50637 0.04267 -0.03003 0.00249 0.00810 -0.06566 -26.32187 1111.56322 -1117.40665 0.02511 0.00000 0.00000 0.00000 - C 4.35078 0.87634 0.80153 0.07163 -0.00181 0.07338 -1267.05197 806.25595 540.49100 0.00118 0.00000 0.00000 0.00000 -16 -time= 252.000 (fs) Energy= -92.26726 (Hartree) Temperature= 1694.483 (Given Temp.= 847.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01021 3.55603 3.51215 0.01295 0.01057 0.02486 2118.50477 -1280.51722 507.24549 -0.00991 0.00000 0.00000 0.00000 - C 0.92075 4.45710 4.48867 0.02257 -0.02438 -0.05032 1433.03663 1310.52503 -971.67629 0.00692 0.00000 0.00000 0.00000 - C 0.11688 1.72525 1.85118 -0.04803 0.02135 0.00313 -1375.49583 -48.00145 -860.22745 0.00317 0.00000 0.00000 0.00000 - C 0.92973 2.65935 2.67260 0.03762 -0.00234 0.03219 744.28897 -1152.06675 1239.02533 0.01564 0.00000 0.00000 0.00000 - C 1.86752 -0.08089 1.72139 -0.09330 0.05130 0.02171 -401.20465 -337.97627 806.52890 0.00502 0.00000 0.00000 0.00000 - C 2.57347 0.85417 2.63555 0.06641 -0.03099 0.04054 1262.33944 -572.80734 1560.11396 0.00923 0.00000 0.00000 0.00000 - C 1.88069 1.74091 3.64975 -0.06849 0.04510 -0.04485 -882.82171 715.70319 -1802.68295 -0.02283 0.00000 0.00000 0.00000 - C 2.84260 2.70399 4.50049 -0.02666 -0.07290 -0.02482 155.02893 -2346.64747 2066.57023 -0.01616 0.00000 0.00000 0.00000 - C 1.71065 1.89777 0.10336 0.03003 -0.02349 -0.06191 -1315.41948 53.67714 -1137.48982 -0.01343 0.00000 0.00000 0.00000 - C 2.75532 2.68777 0.94819 -0.09913 0.00923 -0.05093 -174.58999 354.33758 -586.72268 0.01721 0.00000 0.00000 0.00000 - C 1.73074 3.56111 1.73869 0.02145 0.00918 0.02267 34.37678 1767.10376 -468.74219 -0.00644 0.00000 0.00000 0.00000 - C 2.61538 4.47378 2.67133 -0.03228 0.03614 0.01360 -1861.36464 -84.30026 560.62662 0.00453 0.00000 0.00000 0.00000 - C 3.45529 1.69856 1.75929 0.04661 0.04774 0.00690 -255.47924 256.33904 -813.72585 0.00324 0.00000 0.00000 0.00000 - C 4.34334 2.72686 2.58123 0.05391 -0.06378 0.04839 1491.62841 -555.50581 439.39008 -0.01983 0.00000 0.00000 0.00000 - C 3.50622 0.05399 -0.04376 -0.00053 -0.01429 -0.03461 -15.72335 1131.21048 -1373.51943 0.02214 0.00000 0.00000 0.00000 - C 4.34121 0.88423 0.80988 0.07674 0.00168 0.05363 -957.10504 788.92634 835.28606 0.00152 0.00000 0.00000 0.00000 -16 -time= 253.000 (fs) Energy= -92.28620 (Hartree) Temperature= 1924.945 (Given Temp.= 846.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03158 3.54387 3.51816 0.00619 0.01888 0.02814 2137.41962 -1216.52383 600.96959 -0.00871 0.00000 0.00000 0.00000 - C 0.93578 4.46899 4.47705 0.00209 -0.03658 -0.03509 1502.49501 1189.33290 -1162.39903 0.00530 0.00000 0.00000 0.00000 - C 0.10138 1.72566 1.84284 -0.03436 0.01366 0.01610 -1550.21517 40.30454 -833.53498 0.00356 0.00000 0.00000 0.00000 - C 0.93859 2.64791 2.68611 0.03116 0.00427 0.00764 886.57858 -1143.09850 1350.97639 0.01118 0.00000 0.00000 0.00000 - C 1.85975 -0.08211 1.73021 -0.06931 0.04964 0.02423 -777.33294 -122.17055 882.49051 0.00342 0.00000 0.00000 0.00000 - C 2.58862 0.84726 2.65256 0.05703 -0.02938 0.02319 1514.32978 -690.69001 1701.12229 0.00865 0.00000 0.00000 0.00000 - C 1.86920 1.74980 3.63018 -0.05713 0.03100 -0.02189 -1149.40701 889.08779 -1957.56163 -0.01544 0.00000 0.00000 0.00000 - C 2.84303 2.67792 4.51980 -0.03628 -0.04074 -0.05195 43.21152 -2607.72740 1931.35116 -0.01792 0.00000 0.00000 0.00000 - C 1.69894 1.89734 0.08963 0.04277 -0.01848 -0.05696 -1170.98699 -43.54178 -1373.06319 -0.01038 0.00000 0.00000 0.00000 - C 2.74953 2.69164 0.94033 -0.09324 0.01275 -0.04818 -578.27595 386.43898 -786.15012 0.01421 0.00000 0.00000 0.00000 - C 1.73196 3.57887 1.73501 0.01461 -0.00568 0.02968 121.82456 1776.18509 -368.24286 -0.00723 0.00000 0.00000 0.00000 - C 2.59575 4.47444 2.67740 -0.01889 0.03851 0.00113 -1963.64100 65.23271 607.29612 0.00532 0.00000 0.00000 0.00000 - C 3.45468 1.70304 1.75157 0.04302 0.04341 0.02076 -60.17052 447.95602 -772.33153 0.00380 0.00000 0.00000 0.00000 - C 4.36023 2.71878 2.58754 0.03380 -0.05110 0.03595 1688.65975 -808.14481 630.70123 -0.01561 0.00000 0.00000 0.00000 - C 3.50604 0.06453 -0.05869 0.00108 -0.03381 -0.00371 -17.60980 1054.30041 -1493.32149 0.01804 0.00000 0.00000 0.00000 - C 4.33494 0.89206 0.82030 0.07729 0.00456 0.03103 -626.87944 783.05845 1041.69753 0.00181 0.00000 0.00000 0.00000 -16 -time= 254.000 (fs) Energy= -92.29657 (Hartree) Temperature= 2037.876 (Given Temp.= 845.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05276 3.53273 3.52519 -0.00091 0.02582 0.03029 2117.91587 -1113.94871 703.45848 -0.00745 0.00000 0.00000 0.00000 - C 0.95057 4.47913 4.46423 -0.01854 -0.04672 -0.01769 1479.54685 1014.47383 -1281.57082 0.00259 0.00000 0.00000 0.00000 - C 0.08480 1.72661 1.83534 -0.01756 0.00262 0.02920 -1658.19814 95.10091 -750.17545 0.00492 0.00000 0.00000 0.00000 - C 0.94855 2.63690 2.69964 0.01948 0.01303 -0.01798 995.47874 -1101.84638 1353.82650 0.00758 0.00000 0.00000 0.00000 - C 1.84931 -0.08128 1.73984 -0.04138 0.04411 0.02507 -1044.52352 83.24597 963.06940 0.00210 0.00000 0.00000 0.00000 - C 2.60577 0.83930 2.67017 0.04497 -0.02435 0.00564 1715.89344 -796.60222 1760.24575 0.00723 0.00000 0.00000 0.00000 - C 1.85561 1.75977 3.61012 -0.03983 0.01234 0.00390 -1358.94779 997.00643 -2006.04002 -0.00808 0.00000 0.00000 0.00000 - C 2.84197 2.65072 4.53658 -0.05025 -0.00612 -0.07563 -106.08608 -2719.87563 1678.25336 -0.01762 0.00000 0.00000 0.00000 - C 1.68923 1.89615 0.07385 0.05455 -0.01433 -0.04983 -971.37168 -118.46450 -1577.27334 -0.00685 0.00000 0.00000 0.00000 - C 2.74006 2.69594 0.93066 -0.08275 0.01521 -0.04344 -947.52406 430.26619 -966.77676 0.01040 0.00000 0.00000 0.00000 - C 1.73375 3.59603 1.73262 0.00795 -0.01950 0.03431 179.08838 1715.43056 -239.10651 -0.00780 0.00000 0.00000 0.00000 - C 2.57575 4.47665 2.68340 -0.00457 0.03931 -0.01071 -1999.65121 221.16881 599.16391 0.00410 0.00000 0.00000 0.00000 - C 3.45586 1.70920 1.74486 0.03832 0.03754 0.03355 117.12209 615.90215 -671.18180 0.00410 0.00000 0.00000 0.00000 - C 4.37814 2.70878 2.59519 0.01120 -0.03531 0.02132 1791.49896 -1000.47049 764.50772 -0.01074 0.00000 0.00000 0.00000 - C 3.50591 0.07346 -0.07347 0.00588 -0.04925 0.02461 -12.76099 893.59382 -1477.14293 0.01317 0.00000 0.00000 0.00000 - C 4.33196 0.89991 0.83177 0.07357 0.00677 0.00762 -297.48087 785.01928 1146.74251 0.00234 0.00000 0.00000 0.00000 -16 -time= 255.000 (fs) Energy= -92.29696 (Hartree) Temperature= 2000.949 (Given Temp.= 844.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07334 3.52293 3.53328 -0.00819 0.03091 0.03068 2058.42772 -979.58830 808.45908 -0.00633 0.00000 0.00000 0.00000 - C 0.96422 4.48710 4.45103 -0.03726 -0.05437 0.00039 1364.91019 796.84916 -1320.07163 -0.00070 0.00000 0.00000 0.00000 - C 0.06794 1.72764 1.82923 0.00059 -0.01021 0.04148 -1686.23122 102.99630 -611.32215 0.00670 0.00000 0.00000 0.00000 - C 0.95904 2.62670 2.71209 0.00332 0.02434 -0.04315 1048.73403 -1019.97983 1244.75726 0.00512 0.00000 0.00000 0.00000 - C 1.83745 -0.07867 1.75024 -0.01234 0.03569 0.02401 -1185.87994 260.70948 1039.93442 0.00120 0.00000 0.00000 0.00000 - C 2.62432 0.83055 2.68753 0.03128 -0.01661 -0.01081 1854.17906 -875.30032 1736.85520 0.00522 0.00000 0.00000 0.00000 - C 1.84075 1.76998 3.59074 -0.01751 -0.00990 0.03127 -1485.72265 1020.80246 -1937.38120 -0.00080 0.00000 0.00000 0.00000 - C 2.83889 2.62398 4.54984 -0.06597 0.02859 -0.09532 -308.33529 -2673.52905 1325.45712 -0.01559 0.00000 0.00000 0.00000 - C 1.68199 1.89441 0.05646 0.06451 -0.01152 -0.04006 -723.26089 -174.10674 -1739.12758 -0.00340 0.00000 0.00000 0.00000 - C 2.72746 2.70075 0.91948 -0.06825 0.01624 -0.03665 -1260.25223 480.71205 -1118.62708 0.00613 0.00000 0.00000 0.00000 - C 1.73582 3.61193 1.73169 0.00168 -0.03172 0.03614 206.77648 1590.42726 -92.87394 -0.00848 0.00000 0.00000 0.00000 - C 2.55609 4.48040 2.68879 0.01039 0.03806 -0.02098 -1965.69561 375.45245 539.63986 0.00157 0.00000 0.00000 0.00000 - C 3.45856 1.71672 1.73969 0.03287 0.03058 0.04400 270.34035 752.55197 -516.69623 0.00389 0.00000 0.00000 0.00000 - C 4.39604 2.69759 2.60350 -0.01260 -0.01724 0.00528 1789.99268 -1118.50705 831.30357 -0.00565 0.00000 0.00000 0.00000 - C 3.50603 0.08015 -0.08684 0.01165 -0.06023 0.04869 11.53057 668.81754 -1337.88896 0.00776 0.00000 0.00000 0.00000 - C 4.33207 0.90783 0.84324 0.06636 0.00826 -0.01455 10.48674 791.69263 1147.58226 0.00335 0.00000 0.00000 0.00000 -16 -time= 256.000 (fs) Energy= -92.28865 (Hartree) Temperature= 1822.354 (Given Temp.= 843.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09295 3.51470 3.54235 -0.01542 0.03383 0.02910 1960.19980 -823.21898 907.77959 -0.00526 0.00000 0.00000 0.00000 - C 0.97592 4.49260 4.43826 -0.05218 -0.05920 0.01771 1170.20815 550.29587 -1277.07160 -0.00385 0.00000 0.00000 0.00000 - C 0.05163 1.72822 1.82499 0.01762 -0.02235 0.05132 -1630.91635 57.98542 -423.39100 0.00799 0.00000 0.00000 0.00000 - C 0.96933 2.61781 2.72239 -0.01565 0.03735 -0.06601 1029.09881 -889.03987 1029.88903 0.00383 0.00000 0.00000 0.00000 - C 1.82546 -0.07470 1.76129 0.01503 0.02567 0.02104 -1198.90706 397.52818 1104.83154 0.00103 0.00000 0.00000 0.00000 - C 2.64355 0.82139 2.70392 0.01689 -0.00690 -0.02529 1923.00399 -915.56533 1638.10154 0.00262 0.00000 0.00000 0.00000 - C 1.82565 1.77946 3.57325 0.00814 -0.03379 0.05861 -1510.37029 948.16535 -1749.26830 0.00588 0.00000 0.00000 0.00000 - C 2.83322 2.59925 4.55880 -0.08036 0.06082 -0.11042 -567.22277 -2473.28585 895.72992 -0.01250 0.00000 0.00000 0.00000 - C 1.67761 1.89225 0.03799 0.07138 -0.01044 -0.02759 -438.12628 -215.72745 -1847.53658 -0.00022 0.00000 0.00000 0.00000 - C 2.71247 2.70606 0.90715 -0.05069 0.01584 -0.02800 -1498.46041 531.47412 -1232.68731 0.00170 0.00000 0.00000 0.00000 - C 1.73789 3.62604 1.73226 -0.00423 -0.04169 0.03511 206.97506 1411.06966 56.99810 -0.00915 0.00000 0.00000 0.00000 - C 2.53748 4.48559 2.69316 0.02599 0.03441 -0.02893 -1861.69975 518.29829 437.18370 -0.00140 0.00000 0.00000 0.00000 - C 3.46251 1.72526 1.73648 0.02714 0.02304 0.05118 395.45958 853.12012 -321.49519 0.00314 0.00000 0.00000 0.00000 - C 4.41287 2.68606 2.61176 -0.03589 0.00196 -0.01096 1682.26628 -1153.71295 826.52981 -0.00046 0.00000 0.00000 0.00000 - C 3.50661 0.08418 -0.09782 0.01634 -0.06683 0.06744 58.43464 402.43419 -1097.75430 0.00177 0.00000 0.00000 0.00000 - C 4.33487 0.91583 0.85377 0.05670 0.00902 -0.03347 280.05661 800.17922 1052.16106 0.00487 0.00000 0.00000 0.00000 -16 -time= 257.000 (fs) Energy= -92.27538 (Hartree) Temperature= 1549.989 (Given Temp.= 842.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11122 3.50813 3.55229 -0.02258 0.03465 0.02539 1827.20183 -656.56194 993.23713 -0.00425 0.00000 0.00000 0.00000 - C 0.98509 4.49550 4.42667 -0.06204 -0.06100 0.03318 916.22325 290.04117 -1159.66846 -0.00635 0.00000 0.00000 0.00000 - C 0.03662 1.72787 1.82299 0.03105 -0.03097 0.05655 -1501.19336 -35.03272 -200.07533 0.00817 0.00000 0.00000 0.00000 - C 0.97861 2.61075 2.72964 -0.03476 0.05028 -0.08451 928.52048 -705.73722 724.77427 0.00357 0.00000 0.00000 0.00000 - C 1.81451 -0.06982 1.77279 0.03853 0.01518 0.01608 -1095.15731 487.32161 1150.50455 0.00149 0.00000 0.00000 0.00000 - C 2.66277 0.81228 2.71868 0.00315 0.00378 -0.03703 1922.54040 -910.98493 1476.55939 -0.00051 0.00000 0.00000 0.00000 - C 1.81141 1.78723 3.55876 0.03390 -0.05647 0.08308 -1423.45893 776.83226 -1448.87094 0.01120 0.00000 0.00000 0.00000 - C 2.82448 2.57787 4.56295 -0.09049 0.08738 -0.11957 -873.41575 -2137.97998 415.08103 -0.00877 0.00000 0.00000 0.00000 - C 1.67628 1.88975 0.01905 0.07421 -0.01098 -0.01282 -132.79065 -250.57501 -1893.62752 0.00265 0.00000 0.00000 0.00000 - C 2.69596 2.71183 0.89412 -0.03126 0.01401 -0.01787 -1650.85616 576.59065 -1302.46070 -0.00271 0.00000 0.00000 0.00000 - C 1.73971 3.63795 1.73423 -0.00989 -0.04906 0.03142 182.18610 1191.06795 197.30488 -0.00965 0.00000 0.00000 0.00000 - C 2.52058 4.49198 2.69620 0.04218 0.02811 -0.03431 -1689.72416 639.28893 303.85644 -0.00384 0.00000 0.00000 0.00000 - C 3.46743 1.73442 1.73545 0.02138 0.01536 0.05458 491.30736 915.93178 -102.37700 0.00212 0.00000 0.00000 0.00000 - C 4.42763 2.67501 2.61929 -0.05697 0.02120 -0.02612 1476.09909 -1104.63517 752.22395 0.00485 0.00000 0.00000 0.00000 - C 3.50784 0.08534 -0.10567 0.01850 -0.06950 0.08066 122.47433 116.47321 -784.82096 -0.00489 0.00000 0.00000 0.00000 - C 4.33987 0.92391 0.86255 0.04579 0.00883 -0.04773 500.04347 807.95943 878.35927 0.00692 0.00000 0.00000 0.00000 -16 -time= 258.000 (fs) Energy= -92.26212 (Hartree) Temperature= 1255.936 (Given Temp.= 841.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12786 3.50323 3.56286 -0.02982 0.03365 0.01961 1664.32333 -490.70359 1057.24508 -0.00311 0.00000 0.00000 0.00000 - C 0.99138 4.49582 4.41686 -0.06623 -0.05982 0.04632 628.85833 31.22739 -980.24411 -0.00822 0.00000 0.00000 0.00000 - C 0.02345 1.72627 1.82336 0.03900 -0.03384 0.05531 -1317.02654 -159.41984 36.70922 0.00701 0.00000 0.00000 0.00000 - C 0.98612 2.60600 2.73318 -0.05086 0.06073 -0.09650 751.23974 -474.61451 353.69749 0.00400 0.00000 0.00000 0.00000 - C 1.80554 -0.06453 1.78450 0.05665 0.00529 0.00931 -896.49652 529.66529 1170.64062 0.00251 0.00000 0.00000 0.00000 - C 2.68137 0.80368 2.73137 -0.00858 0.01428 -0.04558 1860.26332 -860.39801 1268.68623 -0.00411 0.00000 0.00000 0.00000 - C 1.79911 1.79241 3.54820 0.05628 -0.07464 0.10140 -1230.76104 517.44153 -1055.86636 0.01532 0.00000 0.00000 0.00000 - C 2.81242 2.56087 4.56209 -0.09403 0.10583 -0.12121 -1206.43363 -1700.68912 -86.08180 -0.00501 0.00000 0.00000 0.00000 - C 1.67802 1.88689 0.00033 0.07220 -0.01245 0.00319 173.04691 -285.51923 -1872.10614 0.00505 0.00000 0.00000 0.00000 - C 2.67883 2.71794 0.88088 -0.01128 0.01096 -0.00660 -1713.45948 610.74658 -1324.42034 -0.00707 0.00000 0.00000 0.00000 - C 1.74106 3.64741 1.73740 -0.01536 -0.05355 0.02549 134.83407 945.59598 316.75424 -0.00979 0.00000 0.00000 0.00000 - C 2.50605 4.49926 2.69773 0.05881 0.01899 -0.03720 -1453.09142 728.14273 152.67975 -0.00496 0.00000 0.00000 0.00000 - C 3.47301 1.74384 1.73668 0.01570 0.00799 0.05407 558.68380 942.33861 122.63918 0.00120 0.00000 0.00000 0.00000 - C 4.43950 2.66525 2.62545 -0.07421 0.03898 -0.03859 1187.46763 -975.87786 616.78189 0.00977 0.00000 0.00000 0.00000 - C 3.50976 0.08364 -0.10995 0.01745 -0.06886 0.08856 192.53261 -170.03071 -427.51178 -0.01157 0.00000 0.00000 0.00000 - C 4.34653 0.93203 0.86905 0.03459 0.00730 -0.05655 666.01887 812.09477 650.39683 0.00898 0.00000 0.00000 0.00000 -16 -time= 259.000 (fs) Energy= -92.25332 (Hartree) Temperature= 1010.854 (Given Temp.= 840.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.14262 3.49988 3.57379 -0.03735 0.03129 0.01189 1475.54386 -334.61512 1093.25346 -0.00153 0.00000 0.00000 0.00000 - C 0.99472 4.49369 4.40934 -0.06509 -0.05580 0.05706 334.88321 -212.55178 -752.90246 -0.00956 0.00000 0.00000 0.00000 - C 0.01239 1.72337 1.82595 0.04074 -0.03013 0.04680 -1105.38501 -290.20011 258.98295 0.00495 0.00000 0.00000 0.00000 - C 0.99127 2.60391 2.73266 -0.06110 0.06613 -0.10022 514.50928 -209.50821 -51.84198 0.00461 0.00000 0.00000 0.00000 - C 1.79924 -0.05923 1.79610 0.06867 -0.00315 0.00076 -630.55554 529.27432 1160.31137 0.00362 0.00000 0.00000 0.00000 - C 2.69887 0.79600 2.74169 -0.01731 0.02376 -0.05057 1749.51886 -767.64984 1032.04146 -0.00770 0.00000 0.00000 0.00000 - C 1.78958 1.79434 3.54218 0.07225 -0.08544 0.11065 -952.68763 193.79869 -602.33636 0.01804 0.00000 0.00000 0.00000 - C 2.79704 2.54884 4.55635 -0.09001 0.11505 -0.11459 -1538.12918 -1202.86966 -573.75988 -0.00160 0.00000 0.00000 0.00000 - C 1.68260 1.88365 -0.01750 0.06500 -0.01376 0.01907 458.34378 -324.50222 -1783.04487 0.00706 0.00000 0.00000 0.00000 - C 2.66194 2.72424 0.86791 0.00809 0.00693 0.00530 -1689.28328 630.00182 -1297.34576 -0.01088 0.00000 0.00000 0.00000 - C 1.74173 3.65431 1.74147 -0.02069 -0.05510 0.01780 67.02829 689.92448 406.79321 -0.00950 0.00000 0.00000 0.00000 - C 2.49449 4.50701 2.69769 0.07542 0.00723 -0.03803 -1155.66510 775.14241 -4.47342 -0.00487 0.00000 0.00000 0.00000 - C 3.47901 1.75320 1.74004 0.01016 0.00139 0.04997 599.38267 936.01110 336.37470 0.00033 0.00000 0.00000 0.00000 - C 4.44788 2.65747 2.62980 -0.08598 0.05383 -0.04684 838.36519 -778.38306 435.05474 0.01393 0.00000 0.00000 0.00000 - C 3.51232 0.07922 -0.11046 0.01321 -0.06552 0.09173 255.27941 -442.19396 -51.65121 -0.01752 0.00000 0.00000 0.00000 - C 4.35432 0.94011 0.87300 0.02384 0.00404 -0.05969 778.85121 808.32116 394.54405 0.01062 0.00000 0.00000 0.00000 -16 -time= 260.000 (fs) Energy= -92.25141 (Hartree) Temperature= 859.729 (Given Temp.= 839.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.15525 3.49794 3.58475 -0.04533 0.02796 0.00245 1262.98836 -194.19976 1095.63374 0.00017 0.00000 0.00000 0.00000 - C 0.99530 4.48939 4.40443 -0.05946 -0.04928 0.06552 57.46118 -429.79733 -490.85585 -0.01022 0.00000 0.00000 0.00000 - C 0.00345 1.71937 1.83032 0.03725 -0.02069 0.03178 -894.41059 -400.30642 437.42514 0.00256 0.00000 0.00000 0.00000 - C 0.99373 2.60458 2.72810 -0.06408 0.06488 -0.09484 245.76971 66.75547 -455.71923 0.00499 0.00000 0.00000 0.00000 - C 1.79597 -0.05429 1.80725 0.07441 -0.00959 -0.00939 -326.25577 494.31825 1114.83496 0.00430 0.00000 0.00000 0.00000 - C 2.71494 0.78960 2.74953 -0.02266 0.03151 -0.05203 1606.69457 -639.71271 784.09751 -0.01057 0.00000 0.00000 0.00000 - C 1.78337 1.79274 3.54088 0.08002 -0.08720 0.10889 -620.52324 -160.34573 -129.57214 0.01895 0.00000 0.00000 0.00000 - C 2.77865 2.54196 4.54621 -0.07871 0.11572 -0.10020 -1838.50531 -687.22536 -1014.08933 0.00135 0.00000 0.00000 0.00000 - C 1.68962 1.87998 -0.03382 0.05286 -0.01375 0.03333 702.47918 -366.90265 -1631.93932 0.00880 0.00000 0.00000 0.00000 - C 2.64607 2.73055 0.85569 0.02565 0.00238 0.01721 -1586.23048 631.65596 -1222.17627 -0.01388 0.00000 0.00000 0.00000 - C 1.74153 3.65869 1.74609 -0.02555 -0.05375 0.00896 -19.50089 437.95258 461.66390 -0.00869 0.00000 0.00000 0.00000 - C 2.48647 4.51473 2.69610 0.09109 -0.00671 -0.03719 -802.22805 771.95964 -158.52749 -0.00392 0.00000 0.00000 0.00000 - C 3.48516 1.76222 1.74529 0.00469 -0.00414 0.04283 615.61316 902.50140 524.39287 -0.00058 0.00000 0.00000 0.00000 - C 4.45244 2.65218 2.63207 -0.09127 0.06439 -0.04963 455.43455 -528.24547 227.03359 0.01708 0.00000 0.00000 0.00000 - C 3.51530 0.07233 -0.10725 0.00640 -0.05998 0.09068 298.19855 -689.26283 321.59188 -0.02196 0.00000 0.00000 0.00000 - C 4.36275 0.94802 0.87436 0.01401 -0.00108 -0.05732 843.01508 790.85495 136.20605 0.01163 0.00000 0.00000 0.00000 -16 -time= 261.000 (fs) Energy= -92.25616 (Hartree) Temperature= 810.081 (Given Temp.= 838.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.16552 3.49721 3.59534 -0.05346 0.02393 -0.00812 1026.96107 -73.06541 1059.57507 0.00143 0.00000 0.00000 0.00000 - C 0.99344 4.48328 4.40237 -0.05048 -0.04072 0.07192 -185.49267 -611.51616 -205.39065 -0.01011 0.00000 0.00000 0.00000 - C -0.00361 1.71469 1.83580 0.03048 -0.00751 0.01243 -706.13084 -467.52650 547.58363 0.00021 0.00000 0.00000 0.00000 - C 0.99349 2.60784 2.71989 -0.06021 0.05688 -0.08120 -23.73832 326.45825 -820.93466 0.00504 0.00000 0.00000 0.00000 - C 1.79586 -0.04994 1.81755 0.07407 -0.01361 -0.02060 -11.23286 434.69345 1030.03376 0.00426 0.00000 0.00000 0.00000 - C 2.72942 0.78475 2.75493 -0.02483 0.03722 -0.05018 1448.12353 -485.64109 540.47295 -0.01244 0.00000 0.00000 0.00000 - C 1.78067 1.78767 3.54405 0.07956 -0.08016 0.09598 -270.52556 -506.84650 316.40386 0.01834 0.00000 0.00000 0.00000 - C 2.75785 2.54006 4.53243 -0.06154 0.10977 -0.07951 -2080.27277 -190.26418 -1377.67249 0.00387 0.00000 0.00000 0.00000 - C 1.69850 1.87590 -0.04811 0.03677 -0.01186 0.04459 887.33385 -407.41846 -1429.20965 0.01028 0.00000 0.00000 0.00000 - C 2.63191 2.73670 0.84467 0.04044 -0.00226 0.02851 -1416.03714 614.75550 -1101.79049 -0.01602 0.00000 0.00000 0.00000 - C 1.74031 3.66071 1.75087 -0.02926 -0.04978 -0.00050 -121.95048 201.90045 478.39088 -0.00743 0.00000 0.00000 0.00000 - C 2.48247 4.52185 2.69307 0.10437 -0.02178 -0.03480 -399.81057 712.41128 -302.73412 -0.00257 0.00000 0.00000 0.00000 - C 3.49125 1.77070 1.75204 -0.00059 -0.00840 0.03326 609.08652 847.92527 675.65738 -0.00141 0.00000 0.00000 0.00000 - C 4.45311 2.64973 2.63224 -0.08958 0.06979 -0.04661 67.11343 -245.69051 16.39738 0.01905 0.00000 0.00000 0.00000 - C 3.51842 0.06329 -0.10050 -0.00205 -0.05255 0.08570 311.83660 -903.50874 674.99085 -0.02459 0.00000 0.00000 0.00000 - C 4.37139 0.95555 0.87334 0.00523 -0.00802 -0.04992 864.73619 753.33334 -101.77370 0.01209 0.00000 0.00000 0.00000 -16 -time= 262.000 (fs) Energy= -92.26533 (Hartree) Temperature= 836.772 (Given Temp.= 837.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.17320 3.49748 3.60517 -0.06105 0.01940 -0.01894 768.09766 26.61774 982.37877 0.00213 0.00000 0.00000 0.00000 - C 0.98963 4.47577 4.40331 -0.03931 -0.03058 0.07613 -381.85789 -751.19204 94.08423 -0.00924 0.00000 0.00000 0.00000 - C -0.00914 1.70990 1.84155 0.02285 0.00708 -0.00865 -553.10687 -478.71798 574.88531 -0.00158 0.00000 0.00000 0.00000 - C 0.99083 2.61327 2.70873 -0.05163 0.04370 -0.06165 -266.23146 542.93045 -1115.76274 0.00476 0.00000 0.00000 0.00000 - C 1.79876 -0.04633 1.82659 0.06804 -0.01525 -0.03211 289.37803 361.26366 903.55189 0.00335 0.00000 0.00000 0.00000 - C 2.74229 0.78160 2.75808 -0.02435 0.04083 -0.04549 1287.63685 -315.01141 314.60926 -0.01350 0.00000 0.00000 0.00000 - C 1.78130 1.77957 3.55096 0.07259 -0.06643 0.07366 63.11448 -810.52619 691.59385 0.01672 0.00000 0.00000 0.00000 - C 2.73542 2.54268 4.51601 -0.04039 0.09927 -0.05452 -2242.62543 261.81675 -1642.51222 0.00589 0.00000 0.00000 0.00000 - C 1.70849 1.87152 -0.06001 0.01836 -0.00821 0.05206 999.56482 -438.72292 -1189.48487 0.01126 0.00000 0.00000 0.00000 - C 2.61998 2.74250 0.83526 0.05182 -0.00695 0.03858 -1193.15568 579.78970 -940.78123 -0.01734 0.00000 0.00000 0.00000 - C 1.73796 3.66062 1.75543 -0.03111 -0.04357 -0.01001 -235.08185 -8.29103 456.23038 -0.00583 0.00000 0.00000 0.00000 - C 2.48287 4.52780 2.68876 0.11351 -0.03677 -0.03081 39.64940 594.38126 -431.26925 -0.00126 0.00000 0.00000 0.00000 - C 3.49707 1.77849 1.75986 -0.00566 -0.01135 0.02191 581.64231 778.40750 781.96677 -0.00196 0.00000 0.00000 0.00000 - C 4.45013 2.65020 2.63051 -0.08130 0.06991 -0.03823 -298.07657 46.85339 -173.22712 0.02004 0.00000 0.00000 0.00000 - C 3.52132 0.05250 -0.09056 -0.01100 -0.04336 0.07702 290.84826 -1078.90344 993.61282 -0.02552 0.00000 0.00000 0.00000 - C 4.37990 0.96245 0.87034 -0.00269 -0.01634 -0.03828 850.20395 689.30457 -299.87585 0.01208 0.00000 0.00000 0.00000 -16 -time= 263.000 (fs) Energy= -92.27592 (Hartree) Temperature= 898.076 (Given Temp.= 836.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.17809 3.49851 3.61381 -0.06724 0.01462 -0.02917 489.35559 103.68730 864.68028 0.00233 0.00000 0.00000 0.00000 - C 0.98438 4.46733 4.40730 -0.02713 -0.01945 0.07776 -524.80148 -844.14747 398.21413 -0.00780 0.00000 0.00000 0.00000 - C -0.01352 1.70560 1.84671 0.01632 0.02101 -0.02896 -437.25826 -430.51351 515.80343 -0.00256 0.00000 0.00000 0.00000 - C 0.98619 2.62024 2.69554 -0.04103 0.02764 -0.03907 -463.86311 696.94847 -1319.13485 0.00407 0.00000 0.00000 0.00000 - C 1.80429 -0.04349 1.83395 0.05720 -0.01460 -0.04284 553.13625 284.15948 735.84739 0.00179 0.00000 0.00000 0.00000 - C 2.75365 0.78023 2.75925 -0.02198 0.04250 -0.03874 1135.86543 -136.96441 117.20341 -0.01399 0.00000 0.00000 0.00000 - C 1.78485 1.76911 3.56057 0.06134 -0.04892 0.04512 354.71130 -1046.13870 960.88355 0.01468 0.00000 0.00000 0.00000 - C 2.71230 2.54920 4.49805 -0.01709 0.08592 -0.02726 -2312.60147 652.48799 -1795.13117 0.00729 0.00000 0.00000 0.00000 - C 1.71882 1.86698 -0.06930 -0.00012 -0.00376 0.05563 1032.69991 -454.08076 -929.44148 0.01152 0.00000 0.00000 0.00000 - C 2.61065 2.74777 0.82780 0.05936 -0.01154 0.04692 -933.41782 527.22319 -745.64123 -0.01793 0.00000 0.00000 0.00000 - C 1.73445 3.65878 1.75940 -0.03040 -0.03549 -0.01902 -350.91306 -184.67822 396.56637 -0.00405 0.00000 0.00000 0.00000 - C 2.48785 4.53200 2.68338 0.11686 -0.05024 -0.02491 497.88621 420.46607 -538.23690 -0.00028 0.00000 0.00000 0.00000 - C 3.50242 1.78548 1.76824 -0.01043 -0.01295 0.00949 534.88178 699.76633 837.99186 -0.00216 0.00000 0.00000 0.00000 - C 4.44398 2.65347 2.62730 -0.06749 0.06516 -0.02578 -614.51811 327.58983 -320.99333 0.02029 0.00000 0.00000 0.00000 - C 3.52367 0.04040 -0.07792 -0.01933 -0.03244 0.06482 234.53669 -1209.95354 1263.95879 -0.02499 0.00000 0.00000 0.00000 - C 4.38794 0.96839 0.86592 -0.00984 -0.02544 -0.02344 804.30014 594.14794 -442.57024 0.01179 0.00000 0.00000 0.00000 -16 -time= 264.000 (fs) Energy= -92.28540 (Hartree) Temperature= 954.117 (Given Temp.= 835.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.18006 3.50009 3.62092 -0.07119 0.01008 -0.03767 196.94645 158.03115 710.34187 0.00246 0.00000 0.00000 0.00000 - C 0.97825 4.45844 4.41426 -0.01513 -0.00803 0.07661 -612.45842 -888.10897 696.23473 -0.00605 0.00000 0.00000 0.00000 - C -0.01704 1.70232 1.85047 0.01205 0.03283 -0.04664 -352.67484 -327.98250 376.85854 -0.00236 0.00000 0.00000 0.00000 - C 0.98009 2.62803 2.68132 -0.03071 0.01107 -0.01643 -610.32796 779.21768 -1422.33768 0.00307 0.00000 0.00000 0.00000 - C 1.81191 -0.04136 1.83926 0.04258 -0.01193 -0.05164 761.82818 212.69101 531.55212 -0.00022 0.00000 0.00000 0.00000 - C 2.76365 0.78063 2.75881 -0.01874 0.04233 -0.03079 999.68418 40.28123 -44.64904 -0.01411 0.00000 0.00000 0.00000 - C 1.79073 1.75710 3.57160 0.04795 -0.03026 0.01387 588.45793 -1200.98303 1103.24914 0.01247 0.00000 0.00000 0.00000 - C 2.68945 2.55893 4.47975 0.00609 0.07065 0.00003 -2284.88736 972.52548 -1830.63761 0.00799 0.00000 0.00000 0.00000 - C 1.72871 1.86247 -0.07596 -0.01640 0.00027 0.05570 989.31147 -450.85484 -665.53216 0.01097 0.00000 0.00000 0.00000 - C 2.60411 2.75235 0.82256 0.06294 -0.01608 0.05308 -653.87835 457.96312 -524.67604 -0.01795 0.00000 0.00000 0.00000 - C 1.72986 3.65557 1.76243 -0.02666 -0.02623 -0.02698 -459.04849 -321.15941 302.84147 -0.00241 0.00000 0.00000 0.00000 - C 2.49735 4.53399 2.67721 0.11344 -0.06101 -0.01704 950.39802 198.99591 -616.71140 0.00040 0.00000 0.00000 0.00000 - C 3.50713 1.79166 1.77666 -0.01465 -0.01338 -0.00326 470.57218 617.59276 841.24532 -0.00207 0.00000 0.00000 0.00000 - C 4.43537 2.65924 2.62318 -0.04977 0.05650 -0.01099 -861.79930 577.17748 -412.07715 0.01999 0.00000 0.00000 0.00000 - C 3.52514 0.02749 -0.06319 -0.02592 -0.02000 0.04954 146.75024 -1291.22303 1473.42046 -0.02361 0.00000 0.00000 0.00000 - C 4.39525 0.97305 0.86073 -0.01633 -0.03465 -0.00672 731.12608 465.83598 -519.12256 0.01143 0.00000 0.00000 0.00000 -16 -time= 265.000 (fs) Energy= -92.29239 (Hartree) Temperature= 979.756 (Given Temp.= 834.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.17907 3.50201 3.62619 -0.07224 0.00623 -0.04381 -99.39105 191.60676 527.70517 0.00287 0.00000 0.00000 0.00000 - C 0.97178 4.44961 4.42403 -0.00426 0.00287 0.07214 -647.70424 -883.63000 976.69677 -0.00423 0.00000 0.00000 0.00000 - C -0.01993 1.70050 1.85219 0.01040 0.04183 -0.06047 -288.89478 -181.81483 172.00206 -0.00126 0.00000 0.00000 0.00000 - C 0.97300 2.63594 2.66703 -0.02211 -0.00420 0.00393 -708.71197 790.55376 -1428.92168 0.00177 0.00000 0.00000 0.00000 - C 1.82093 -0.03981 1.84226 0.02565 -0.00766 -0.05738 902.09740 154.88314 299.91543 -0.00230 0.00000 0.00000 0.00000 - C 2.77247 0.78272 2.75713 -0.01540 0.04059 -0.02256 881.71069 209.36309 -167.56052 -0.01419 0.00000 0.00000 0.00000 - C 1.79831 1.74436 3.58273 0.03414 -0.01244 -0.01668 757.78842 -1273.27826 1112.61255 0.01050 0.00000 0.00000 0.00000 - C 2.66781 2.57110 4.46221 0.02722 0.05433 0.02527 -2163.61910 1216.82058 -1753.34267 0.00816 0.00000 0.00000 0.00000 - C 1.73752 1.85816 -0.08008 -0.02867 0.00291 0.05301 881.27147 -431.26044 -412.14720 0.00946 0.00000 0.00000 0.00000 - C 2.60039 2.75608 0.81968 0.06263 -0.02056 0.05670 -371.42449 372.98456 -287.86533 -0.01752 0.00000 0.00000 0.00000 - C 1.72439 3.65142 1.76423 -0.01999 -0.01659 -0.03335 -547.45099 -414.29497 180.69944 -0.00108 0.00000 0.00000 0.00000 - C 2.51105 4.53342 2.67061 0.10307 -0.06818 -0.00732 1369.48953 -56.85990 -659.78038 0.00111 0.00000 0.00000 0.00000 - C 3.51104 1.79703 1.78458 -0.01808 -0.01265 -0.01549 391.52493 536.80133 792.35870 -0.00168 0.00000 0.00000 0.00000 - C 4.42510 2.66705 2.61878 -0.03011 0.04512 0.00425 -1026.71674 780.90304 -439.33000 0.01927 0.00000 0.00000 0.00000 - C 3.52549 0.01431 -0.04707 -0.03013 -0.00641 0.03196 35.75598 -1318.16538 1611.51502 -0.02188 0.00000 0.00000 0.00000 - C 4.40159 0.97610 0.85548 -0.02190 -0.04299 0.01033 634.27493 305.38751 -524.55736 0.01101 0.00000 0.00000 0.00000 -16 -time= 266.000 (fs) Energy= -92.29677 (Hartree) Temperature= 968.381 (Given Temp.= 833.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.17519 3.50409 3.62947 -0.07007 0.00339 -0.04686 -387.46916 208.04013 327.69907 0.00360 0.00000 0.00000 0.00000 - C 0.96540 4.44126 4.43629 0.00482 0.01261 0.06410 -637.23455 -834.72236 1226.62068 -0.00258 0.00000 0.00000 0.00000 - C -0.02228 1.70045 1.85139 0.01100 0.04778 -0.06975 -234.47893 -5.34920 -80.17723 0.00043 0.00000 0.00000 0.00000 - C 0.96532 2.64333 2.65351 -0.01577 -0.01712 0.02061 -767.87805 739.15339 -1351.95833 0.00002 0.00000 0.00000 0.00000 - C 1.83060 -0.03865 1.84281 0.00781 -0.00218 -0.05918 967.21097 116.71656 54.79190 -0.00399 0.00000 0.00000 0.00000 - C 2.78028 0.78636 2.75461 -0.01281 0.03755 -0.01490 781.57267 364.07194 -251.79167 -0.01436 0.00000 0.00000 0.00000 - C 1.80694 1.73167 3.59270 0.02084 0.00340 -0.04350 863.40434 -1269.64935 997.34628 0.00891 0.00000 0.00000 0.00000 - C 2.64821 2.58494 4.44645 0.04478 0.03719 0.04662 -1960.89925 1383.97486 -1576.13953 0.00780 0.00000 0.00000 0.00000 - C 1.74480 1.85414 -0.08188 -0.03610 0.00374 0.04855 727.48963 -401.58619 -180.15242 0.00713 0.00000 0.00000 0.00000 - C 2.59937 2.75881 0.81922 0.05877 -0.02492 0.05761 -102.17633 273.26830 -46.25551 -0.01662 0.00000 0.00000 0.00000 - C 1.71834 3.64678 1.76461 -0.01087 -0.00740 -0.03757 -604.95170 -464.21569 37.88432 -0.00008 0.00000 0.00000 0.00000 - C 2.52832 4.53012 2.66400 0.08659 -0.07128 0.00365 1727.81446 -330.84903 -661.26894 0.00195 0.00000 0.00000 0.00000 - C 3.51406 1.80165 1.79153 -0.02031 -0.01098 -0.02635 301.54924 462.05817 695.61289 -0.00101 0.00000 0.00000 0.00000 - C 4.41405 2.67635 2.61475 -0.01035 0.03214 0.01843 -1104.64380 929.47657 -403.44409 0.01824 0.00000 0.00000 0.00000 - C 3.52462 0.00143 -0.03035 -0.03171 0.00787 0.01299 -87.74990 -1288.20071 1671.66517 -0.01989 0.00000 0.00000 0.00000 - C 4.40678 0.97728 0.85088 -0.02631 -0.04972 0.02601 518.44038 117.81261 -460.43257 0.01045 0.00000 0.00000 0.00000 -16 -time= 267.000 (fs) Energy= -92.29924 (Hartree) Temperature= 927.590 (Given Temp.= 832.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.16865 3.50621 3.63071 -0.06456 0.00181 -0.04657 -654.14892 212.22550 123.83427 0.00453 0.00000 0.00000 0.00000 - C 0.95950 4.43378 4.45062 0.01168 0.02065 0.05231 -590.18376 -748.04888 1432.59187 -0.00121 0.00000 0.00000 0.00000 - C -0.02408 1.70232 1.84780 0.01308 0.05076 -0.07407 -179.88170 187.64109 -358.94210 0.00217 0.00000 0.00000 0.00000 - C 0.95734 2.64970 2.64141 -0.01153 -0.02714 0.03310 -798.45191 637.31450 -1210.07609 -0.00191 0.00000 0.00000 0.00000 - C 1.84017 -0.03762 1.84094 -0.00959 0.00397 -0.05671 956.79800 102.30288 -187.07795 -0.00522 0.00000 0.00000 0.00000 - C 2.78724 0.79136 2.75160 -0.01154 0.03352 -0.00869 695.79759 499.63561 -301.24992 -0.01449 0.00000 0.00000 0.00000 - C 1.81604 1.71965 3.60048 0.00852 0.01659 -0.06434 910.16499 -1201.36133 778.02411 0.00710 0.00000 0.00000 0.00000 - C 2.63126 2.59968 4.43326 0.05800 0.01946 0.06267 -1694.82206 1473.84857 -1319.32580 0.00791 0.00000 0.00000 0.00000 - C 1.75030 1.85044 -0.08164 -0.03865 0.00294 0.04335 549.84131 -369.57853 23.90503 0.00452 0.00000 0.00000 0.00000 - C 2.60077 2.76041 0.82110 0.05184 -0.02910 0.05570 139.88093 160.08692 188.66442 -0.01531 0.00000 0.00000 0.00000 - C 1.71211 3.64204 1.76345 -0.00000 0.00027 -0.03909 -622.77592 -474.53438 -115.86068 0.00052 0.00000 0.00000 0.00000 - C 2.54835 4.52406 2.65782 0.06566 -0.07023 0.01481 2003.04458 -605.33425 -617.93440 0.00308 0.00000 0.00000 0.00000 - C 3.51612 1.80562 1.79712 -0.02104 -0.00840 -0.03514 206.23676 397.10096 558.74136 -0.00021 0.00000 0.00000 0.00000 - C 4.40307 2.68653 2.61163 0.00787 0.01843 0.03032 -1098.67269 1018.66865 -311.50237 0.01703 0.00000 0.00000 0.00000 - C 3.52249 -0.01058 -0.01384 -0.03050 0.02227 -0.00611 -212.30511 -1201.03811 1651.58425 -0.01829 0.00000 0.00000 0.00000 - C 4.41067 0.97639 0.84752 -0.02905 -0.05408 0.03874 389.47791 -88.92920 -335.37600 0.00979 0.00000 0.00000 0.00000 -16 -time= 268.000 (fs) Energy= -92.30076 (Hartree) Temperature= 871.691 (Given Temp.= 831.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.15978 3.50831 3.63001 -0.05614 0.00131 -0.04300 -886.68315 209.84356 -69.99097 0.00550 0.00000 0.00000 0.00000 - C 0.95433 4.42746 4.46643 0.01627 0.02694 0.03688 -517.19311 -632.26286 1581.39228 -0.00013 0.00000 0.00000 0.00000 - C -0.02527 1.70617 1.84138 0.01556 0.05091 -0.07327 -119.17410 384.27142 -642.84159 0.00362 0.00000 0.00000 0.00000 - C 0.94923 2.65469 2.63118 -0.00879 -0.03404 0.04129 -810.20801 499.25034 -1023.34029 -0.00368 0.00000 0.00000 0.00000 - C 1.84893 -0.03649 1.83685 -0.02544 0.01042 -0.04989 876.12855 113.46083 -408.30052 -0.00592 0.00000 0.00000 0.00000 - C 2.79343 0.79749 2.74837 -0.01178 0.02888 -0.00447 618.66692 612.91342 -323.27742 -0.01448 0.00000 0.00000 0.00000 - C 1.82509 1.70883 3.60532 -0.00295 0.02720 -0.07802 904.74521 -1082.15358 483.70842 0.00514 0.00000 0.00000 0.00000 - C 2.61740 2.61455 4.42318 0.06682 0.00146 0.07278 -1386.15438 1487.63159 -1008.24729 0.00829 0.00000 0.00000 0.00000 - C 1.75399 1.84702 -0.07966 -0.03698 0.00079 0.03834 369.44170 -341.97367 198.09332 0.00201 0.00000 0.00000 0.00000 - C 2.60421 2.76076 0.82516 0.04254 -0.03289 0.05102 343.38221 34.95069 405.58414 -0.01361 0.00000 0.00000 0.00000 - C 1.70615 3.63750 1.76076 0.01161 0.00552 -0.03751 -595.59338 -453.12488 -268.93306 0.00066 0.00000 0.00000 0.00000 - C 2.57016 4.51543 2.65251 0.04234 -0.06522 0.02486 2180.90163 -863.31692 -531.09554 0.00439 0.00000 0.00000 0.00000 - C 3.51724 1.80907 1.80104 -0.01997 -0.00525 -0.04122 112.06528 345.32916 392.12750 0.00058 0.00000 0.00000 0.00000 - C 4.39288 2.69702 2.60988 0.02355 0.00473 0.03937 -1018.82927 1048.21299 -175.32500 0.01565 0.00000 0.00000 0.00000 - C 3.51923 -0.02117 0.00171 -0.02670 0.03595 -0.02410 -326.41793 -1058.86420 1554.57512 -0.01712 0.00000 0.00000 0.00000 - C 4.41322 0.97335 0.84588 -0.02991 -0.05560 0.04735 254.92184 -304.16788 -164.12910 0.00910 0.00000 0.00000 0.00000 -16 -time= 269.000 (fs) Energy= -92.30215 (Hartree) Temperature= 814.166 (Given Temp.= 830.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.14903 3.51037 3.62760 -0.04541 0.00148 -0.03649 -1074.79135 205.65058 -240.90866 0.00642 0.00000 0.00000 0.00000 - C 0.95004 4.42250 4.48304 0.01877 0.03158 0.01846 -428.71044 -495.86579 1661.03597 0.00063 0.00000 0.00000 0.00000 - C -0.02578 1.71190 1.83227 0.01760 0.04841 -0.06740 -51.03590 573.00872 -911.01399 0.00457 0.00000 0.00000 0.00000 - C 0.94113 2.65809 2.62306 -0.00680 -0.03786 0.04542 -810.18561 339.42197 -811.58194 -0.00497 0.00000 0.00000 0.00000 - C 1.85628 -0.03499 1.83093 -0.03876 0.01659 -0.03919 734.81146 150.31879 -592.22910 -0.00594 0.00000 0.00000 0.00000 - C 2.79886 0.80451 2.74509 -0.01361 0.02390 -0.00248 543.87259 702.53279 -327.25678 -0.01435 0.00000 0.00000 0.00000 - C 1.83362 1.69958 3.60679 -0.01393 0.03551 -0.08441 853.09569 -924.97624 146.87623 0.00297 0.00000 0.00000 0.00000 - C 2.60684 2.62883 4.41648 0.07161 -0.01623 0.07687 -1055.13394 1427.98999 -669.78898 0.00852 0.00000 0.00000 0.00000 - C 1.75603 1.84378 -0.07621 -0.03209 -0.00214 0.03417 203.70116 -324.05845 344.34559 0.00010 0.00000 0.00000 0.00000 - C 2.60921 2.75976 0.83110 0.03150 -0.03583 0.04373 500.31481 -99.86348 594.00115 -0.01164 0.00000 0.00000 0.00000 - C 1.70093 3.63339 1.75668 0.02295 0.00764 -0.03257 -522.52234 -411.21963 -408.93549 0.00059 0.00000 0.00000 0.00000 - C 2.59273 4.50453 2.64844 0.01875 -0.05648 0.03225 2256.40812 -1089.43904 -407.36270 0.00541 0.00000 0.00000 0.00000 - C 3.51750 1.81216 1.80312 -0.01696 -0.00175 -0.04415 26.36967 308.67734 208.12003 0.00134 0.00000 0.00000 0.00000 - C 4.38409 2.70723 2.60979 0.03606 -0.00834 0.04522 -878.88782 1021.06833 -8.55129 0.01379 0.00000 0.00000 0.00000 - C 3.51503 -0.02984 0.01559 -0.02078 0.04803 -0.03978 -420.06909 -867.31986 1388.79104 -0.01586 0.00000 0.00000 0.00000 - C 4.41445 0.96819 0.84623 -0.02887 -0.05404 0.05113 122.76300 -515.92602 34.45894 0.00842 0.00000 0.00000 0.00000 -16 -time= 270.000 (fs) Energy= -92.30383 (Hartree) Temperature= 763.427 (Given Temp.= 829.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.13692 3.51239 3.62382 -0.03333 0.00178 -0.02783 -1211.40801 202.50687 -378.13924 0.00714 0.00000 0.00000 0.00000 - C 0.94670 4.41903 4.49967 0.01940 0.03486 -0.00203 -334.04927 -346.56220 1662.77966 0.00109 0.00000 0.00000 0.00000 - C -0.02555 1.71933 1.82083 0.01870 0.04344 -0.05676 22.37822 743.58323 -1143.89738 0.00499 0.00000 0.00000 0.00000 - C 0.93311 2.65980 2.61713 -0.00501 -0.03864 0.04593 -802.24255 171.35337 -592.58549 -0.00573 0.00000 0.00000 0.00000 - C 1.86173 -0.03288 1.82368 -0.04891 0.02189 -0.02538 545.88482 210.69687 -724.99956 -0.00532 0.00000 0.00000 0.00000 - C 2.80351 0.81220 2.74186 -0.01679 0.01907 -0.00291 465.01267 768.32957 -323.16618 -0.01405 0.00000 0.00000 0.00000 - C 1.84122 1.69217 3.60478 -0.02454 0.04184 -0.08405 759.40904 -741.00120 -201.10035 0.00053 0.00000 0.00000 0.00000 - C 2.59965 2.64183 4.41318 0.07280 -0.03257 0.07502 -719.34609 1299.71353 -329.78017 0.00854 0.00000 0.00000 0.00000 - C 1.75668 1.84060 -0.07154 -0.02517 -0.00547 0.03105 64.99492 -318.63002 467.25558 -0.00097 0.00000 0.00000 0.00000 - C 2.61527 2.75736 0.83854 0.01963 -0.03761 0.03412 605.79058 -240.51730 744.65270 -0.00946 0.00000 0.00000 0.00000 - C 1.69686 3.62977 1.75145 0.03311 0.00644 -0.02432 -406.83050 -362.44460 -522.95433 0.00070 0.00000 0.00000 0.00000 - C 2.61506 4.49183 2.64584 -0.00329 -0.04436 0.03595 2233.44263 -1270.29211 -259.31305 0.00556 0.00000 0.00000 0.00000 - C 3.51707 1.81504 1.80333 -0.01214 0.00154 -0.04389 -43.38853 287.96129 20.25993 0.00205 0.00000 0.00000 0.00000 - C 4.37714 2.71665 2.61154 0.04522 -0.02013 0.04799 -694.58156 942.54375 174.50755 0.01110 0.00000 0.00000 0.00000 - C 3.51017 -0.03620 0.02726 -0.01334 0.05743 -0.05210 -485.71150 -635.22296 1166.93350 -0.01393 0.00000 0.00000 0.00000 - C 4.41445 0.96107 0.84862 -0.02614 -0.04949 0.04988 0.64513 -712.01810 239.54683 0.00777 0.00000 0.00000 0.00000 -16 -time= 271.000 (fs) Energy= -92.30586 (Hartree) Temperature= 722.137 (Given Temp.= 828.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12398 3.51440 3.61907 -0.02079 0.00178 -0.01785 -1293.63336 200.89885 -474.44360 0.00760 0.00000 0.00000 0.00000 - C 0.94429 4.41713 4.51549 0.01842 0.03720 -0.02336 -241.12304 -190.51250 1582.16885 0.00130 0.00000 0.00000 0.00000 - C -0.02458 1.72820 1.80759 0.01864 0.03620 -0.04215 97.01360 886.96339 -1323.95901 0.00500 0.00000 0.00000 0.00000 - C 0.92523 2.65988 2.61332 -0.00287 -0.03662 0.04353 -787.69966 7.60619 -381.22455 -0.00596 0.00000 0.00000 0.00000 - C 1.86498 -0.02998 1.81572 -0.05538 0.02574 -0.00954 324.30878 290.07162 -796.31306 -0.00433 0.00000 0.00000 0.00000 - C 2.80728 0.82032 2.73865 -0.02103 0.01457 -0.00542 376.83547 812.09484 -321.08864 -0.01348 0.00000 0.00000 0.00000 - C 1.84749 1.68678 3.59945 -0.03461 0.04636 -0.07790 627.11575 -539.59246 -532.49594 -0.00207 0.00000 0.00000 0.00000 - C 2.59571 2.65294 4.41306 0.07099 -0.04637 0.06787 -393.70416 1111.52370 -12.18563 0.00845 0.00000 0.00000 0.00000 - C 1.75628 1.83733 -0.06582 -0.01716 -0.00899 0.02893 -39.68031 -326.92746 572.38117 -0.00147 0.00000 0.00000 0.00000 - C 2.62185 2.75354 0.84705 0.00762 -0.03784 0.02278 658.80659 -382.18397 850.14500 -0.00706 0.00000 0.00000 0.00000 - C 1.69431 3.62656 1.74546 0.04147 0.00203 -0.01319 -255.28015 -320.66248 -598.79000 0.00107 0.00000 0.00000 0.00000 - C 2.63629 4.47789 2.64482 -0.02280 -0.02947 0.03552 2123.06090 -1394.53972 -102.82189 0.00477 0.00000 0.00000 0.00000 - C 3.51616 1.81786 1.80174 -0.00575 0.00412 -0.04043 -90.66525 281.67293 -158.33721 0.00257 0.00000 0.00000 0.00000 - C 4.37233 2.72485 2.61515 0.05106 -0.03005 0.04790 -481.56342 820.18356 360.87667 0.00790 0.00000 0.00000 0.00000 - C 3.50499 -0.03995 0.03632 -0.00511 0.06324 -0.06019 -518.62673 -375.32704 905.35163 -0.01142 0.00000 0.00000 0.00000 - C 4.41340 0.95226 0.85293 -0.02222 -0.04210 0.04401 -105.16500 -881.26946 430.73622 0.00713 0.00000 0.00000 0.00000 -16 -time= 272.000 (fs) Energy= -92.30802 (Hartree) Temperature= 688.321 (Given Temp.= 827.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11076 3.51640 3.61381 -0.00874 0.00127 -0.00753 -1322.31788 199.51892 -526.42809 0.00776 0.00000 0.00000 0.00000 - C 0.94273 4.41681 4.52969 0.01605 0.03866 -0.04419 -156.35014 -31.78640 1419.58809 0.00119 0.00000 0.00000 0.00000 - C -0.02290 1.73816 1.79321 0.01761 0.02707 -0.02463 168.13606 995.38117 -1437.78190 0.00483 0.00000 0.00000 0.00000 - C 0.91758 2.65847 2.61143 -0.00015 -0.03214 0.03890 -765.61989 -140.81237 -188.85804 -0.00564 0.00000 0.00000 0.00000 - C 1.86584 -0.02616 1.80771 -0.05797 0.02753 0.00703 86.20737 381.80551 -800.84313 -0.00320 0.00000 0.00000 0.00000 - C 2.81004 0.82868 2.73536 -0.02586 0.01070 -0.00953 275.47075 836.22104 -329.35086 -0.01264 0.00000 0.00000 0.00000 - C 1.85209 1.68349 3.59121 -0.04365 0.04913 -0.06728 460.03298 -328.82461 -824.91947 -0.00461 0.00000 0.00000 0.00000 - C 2.59482 2.66171 4.41569 0.06661 -0.05650 0.05658 -89.72531 876.24279 262.80044 0.00814 0.00000 0.00000 0.00000 - C 1.75521 1.83384 -0.05917 -0.00888 -0.01239 0.02746 -107.52215 -349.19953 664.70578 -0.00183 0.00000 0.00000 0.00000 - C 2.62847 2.74835 0.85610 -0.00379 -0.03624 0.01034 661.22022 -518.81551 905.66387 -0.00444 0.00000 0.00000 0.00000 - C 1.69354 3.62357 1.73919 0.04754 -0.00482 -0.00003 -76.67660 -298.63707 -626.57161 0.00160 0.00000 0.00000 0.00000 - C 2.65569 4.46335 2.64527 -0.03940 -0.01264 0.03119 1939.54883 -1453.85973 45.17258 0.00357 0.00000 0.00000 0.00000 - C 3.51506 1.82072 1.79859 0.00175 0.00557 -0.03417 -110.13990 286.32587 -315.23513 0.00285 0.00000 0.00000 0.00000 - C 4.36978 2.73149 2.62054 0.05384 -0.03759 0.04532 -254.43999 663.44961 539.03485 0.00470 0.00000 0.00000 0.00000 - C 3.49981 -0.04098 0.04255 0.00324 0.06470 -0.06347 -517.14681 -103.31009 622.83474 -0.00870 0.00000 0.00000 0.00000 - C 4.41150 0.94212 0.85883 -0.01764 -0.03230 0.03430 -190.67753 -1013.69960 590.18790 0.00643 0.00000 0.00000 0.00000 -16 -time= 273.000 (fs) Energy= -92.31009 (Hartree) Temperature= 658.347 (Given Temp.= 826.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09774 3.51836 3.60846 0.00216 0.00024 0.00224 -1301.92727 196.22057 -534.73248 0.00758 0.00000 0.00000 0.00000 - C 0.94188 4.41807 4.54149 0.01244 0.03937 -0.06320 -84.92421 126.01532 1180.67888 0.00080 0.00000 0.00000 0.00000 - C -0.02058 1.74878 1.77844 0.01596 0.01662 -0.00566 232.15203 1062.87219 -1476.76310 0.00487 0.00000 0.00000 0.00000 - C 0.91024 2.65582 2.61120 0.00320 -0.02573 0.03290 -734.01937 -264.94648 -23.52094 -0.00487 0.00000 0.00000 0.00000 - C 1.86432 -0.02139 1.80033 -0.05672 0.02690 0.02289 -152.18758 477.09754 -738.60137 -0.00207 0.00000 0.00000 0.00000 - C 2.81163 0.83712 2.73182 -0.03087 0.00753 -0.01458 159.02148 844.18796 -354.09180 -0.01153 0.00000 0.00000 0.00000 - C 1.85473 1.68233 3.58058 -0.05099 0.05007 -0.05357 263.79009 -116.09156 -1062.42478 -0.00686 0.00000 0.00000 0.00000 - C 2.59665 2.66781 4.42049 0.05998 -0.06203 0.04232 183.50201 610.52401 480.61859 0.00762 0.00000 0.00000 0.00000 - C 1.75382 1.82999 -0.05169 -0.00098 -0.01558 0.02609 -139.06444 -384.59778 747.69033 -0.00211 0.00000 0.00000 0.00000 - C 2.63464 2.74191 0.86519 -0.01395 -0.03283 -0.00235 617.81184 -643.56755 909.17522 -0.00176 0.00000 0.00000 0.00000 - C 1.69473 3.62052 1.73319 0.05113 -0.01315 0.01402 118.84565 -305.53761 -600.28257 0.00213 0.00000 0.00000 0.00000 - C 2.67267 4.44891 2.64696 -0.05306 0.00503 0.02385 1697.96140 -1443.58143 169.41959 0.00214 0.00000 0.00000 0.00000 - C 3.51408 1.82369 1.79419 0.00982 0.00545 -0.02559 -98.54759 296.76160 -440.28355 0.00290 0.00000 0.00000 0.00000 - C 4.36952 2.73632 2.62753 0.05383 -0.04233 0.04062 -25.93729 483.27921 699.57774 0.00172 0.00000 0.00000 0.00000 - C 3.49499 -0.03935 0.04594 0.01132 0.06149 -0.06188 -482.31325 162.92816 339.56321 -0.00608 0.00000 0.00000 0.00000 - C 4.40895 0.93110 0.86587 -0.01288 -0.02067 0.02187 -254.16351 -1101.56412 703.97702 0.00554 0.00000 0.00000 0.00000 -16 -time= 274.000 (fs) Energy= -92.31196 (Hartree) Temperature= 629.614 (Given Temp.= 825.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08535 3.52025 3.60343 0.01127 -0.00101 0.01063 -1239.31019 188.96084 -503.47738 0.00694 0.00000 0.00000 0.00000 - C 0.94157 4.42087 4.55025 0.00792 0.03907 -0.07916 -31.14587 280.09790 875.83227 0.00032 0.00000 0.00000 0.00000 - C -0.01771 1.75964 1.76406 0.01409 0.00547 0.01331 287.04516 1085.99671 -1438.40676 0.00515 0.00000 0.00000 0.00000 - C 0.90333 2.65224 2.61231 0.00700 -0.01798 0.02628 -690.70405 -358.23176 110.66528 -0.00377 0.00000 0.00000 0.00000 - C 1.86056 -0.01573 1.79417 -0.05183 0.02373 0.03672 -375.63522 566.13342 -615.29519 -0.00119 0.00000 0.00000 0.00000 - C 2.81190 0.84552 2.72783 -0.03564 0.00503 -0.01977 27.33874 839.58104 -398.43530 -0.01016 0.00000 0.00000 0.00000 - C 1.85519 1.68324 3.56823 -0.05600 0.04918 -0.03807 46.29655 91.33855 -1235.25512 -0.00867 0.00000 0.00000 0.00000 - C 2.60084 2.67115 4.42681 0.05117 -0.06231 0.02651 418.62981 333.94567 632.03926 0.00695 0.00000 0.00000 0.00000 - C 1.75244 1.82567 -0.04347 0.00612 -0.01828 0.02448 -137.34535 -431.82045 822.34518 -0.00233 0.00000 0.00000 0.00000 - C 2.64000 2.73441 0.87381 -0.02226 -0.02776 -0.01452 535.61603 -749.90131 861.95234 0.00083 0.00000 0.00000 0.00000 - C 1.69794 3.61706 1.72800 0.05203 -0.02170 0.02759 320.84995 -346.19863 -518.62550 0.00252 0.00000 0.00000 0.00000 - C 2.68679 4.43528 2.64955 -0.06374 0.02224 0.01463 1412.61978 -1363.42786 258.96047 0.00069 0.00000 0.00000 0.00000 - C 3.51353 1.82675 1.78893 0.01787 0.00367 -0.01546 -54.81747 306.44167 -525.62014 0.00271 0.00000 0.00000 0.00000 - C 4.37145 2.73924 2.63588 0.05148 -0.04411 0.03434 193.00601 291.73655 835.02624 -0.00077 0.00000 0.00000 0.00000 - C 3.49083 -0.03530 0.04669 0.01876 0.05377 -0.05576 -416.58889 405.03266 74.94575 -0.00367 0.00000 0.00000 0.00000 - C 4.40600 0.91971 0.87350 -0.00811 -0.00814 0.00806 -295.85499 -1139.68500 763.34860 0.00444 0.00000 0.00000 0.00000 -16 -time= 275.000 (fs) Energy= -92.31376 (Hartree) Temperature= 602.417 (Given Temp.= 824.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07391 3.52202 3.59903 0.01820 -0.00211 0.01693 -1143.46079 176.98028 -439.96571 0.00575 0.00000 0.00000 0.00000 - C 0.94159 4.42514 4.55545 0.00283 0.03753 -0.09100 2.18391 426.77960 519.73694 -0.00007 0.00000 0.00000 0.00000 - C -0.01439 1.77028 1.75080 0.01231 -0.00582 0.03086 332.43256 1063.91224 -1326.13744 0.00545 0.00000 0.00000 0.00000 - C 0.89699 2.64807 2.61443 0.01102 -0.00953 0.01978 -634.36323 -416.74669 212.67715 -0.00243 0.00000 0.00000 0.00000 - C 1.85486 -0.00934 1.78976 -0.04384 0.01826 0.04742 -570.36821 639.07364 -441.53719 -0.00077 0.00000 0.00000 0.00000 - C 2.81072 0.85378 2.72321 -0.03982 0.00307 -0.02438 -118.18081 825.69103 -462.32463 -0.00850 0.00000 0.00000 0.00000 - C 1.85336 1.68611 3.55484 -0.05825 0.04640 -0.02182 -182.44314 286.62129 -1339.31313 -0.00994 0.00000 0.00000 0.00000 - C 2.60693 2.67183 4.43395 0.04036 -0.05734 0.01036 608.87975 67.80972 713.83520 0.00617 0.00000 0.00000 0.00000 - C 1.75137 1.82079 -0.03459 0.01219 -0.02034 0.02218 -107.00610 -488.58780 888.19590 -0.00239 0.00000 0.00000 0.00000 - C 2.64424 2.72609 0.88150 -0.02825 -0.02146 -0.02520 423.68333 -832.16261 768.23941 0.00320 0.00000 0.00000 0.00000 - C 1.70312 3.61285 1.72415 0.05015 -0.02924 0.03948 518.55104 -420.29136 -385.79466 0.00282 0.00000 0.00000 0.00000 - C 2.69776 4.42310 2.65263 -0.07147 0.03793 0.00455 1097.11025 -1218.26916 307.76385 -0.00060 0.00000 0.00000 0.00000 - C 3.51372 1.82984 1.78326 0.02532 0.00031 -0.00463 19.76672 308.65503 -566.88782 0.00234 0.00000 0.00000 0.00000 - C 4.37539 2.74025 2.64529 0.04718 -0.04304 0.02705 393.67102 100.99678 940.31390 -0.00268 0.00000 0.00000 0.00000 - C 3.48759 -0.02924 0.04515 0.02541 0.04209 -0.04596 -323.72443 606.20134 -153.90268 -0.00142 0.00000 0.00000 0.00000 - C 4.40283 0.90844 0.88116 -0.00334 0.00440 -0.00570 -316.73187 -1126.66332 765.10089 0.00307 0.00000 0.00000 0.00000 -16 -time= 276.000 (fs) Energy= -92.31582 (Hartree) Temperature= 579.639 (Given Temp.= 823.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06367 3.52363 3.59549 0.02277 -0.00256 0.02067 -1024.53048 161.14693 -353.95205 0.00401 0.00000 0.00000 0.00000 - C 0.94172 4.43076 4.55675 -0.00247 0.03430 -0.09781 13.55191 561.75878 130.42913 -0.00030 0.00000 0.00000 0.00000 - C -0.01069 1.78026 1.73931 0.01073 -0.01666 0.04580 369.18950 998.00290 -1148.63972 0.00566 0.00000 0.00000 0.00000 - C 0.89134 2.64368 2.61728 0.01499 -0.00093 0.01385 -564.63514 -439.18568 284.44680 -0.00101 0.00000 0.00000 0.00000 - C 1.84760 -0.00246 1.78744 -0.03358 0.01126 0.05423 -725.51533 687.52766 -231.89376 -0.00085 0.00000 0.00000 0.00000 - C 2.80797 0.86183 2.71778 -0.04316 0.00146 -0.02767 -274.90094 805.24004 -542.83245 -0.00660 0.00000 0.00000 0.00000 - C 1.84925 1.69074 3.54109 -0.05762 0.04182 -0.00578 -411.32456 463.07283 -1374.80458 -0.01065 0.00000 0.00000 0.00000 - C 2.61441 2.67015 4.44123 0.02788 -0.04774 -0.00495 748.41063 -167.56383 727.65681 0.00531 0.00000 0.00000 0.00000 - C 1.75084 1.81527 -0.02516 0.01691 -0.02152 0.01891 -53.38649 -551.98656 943.03117 -0.00217 0.00000 0.00000 0.00000 - C 2.64716 2.71723 0.88785 -0.03151 -0.01457 -0.03355 292.47456 -886.55107 635.76635 0.00521 0.00000 0.00000 0.00000 - C 1.71014 3.60763 1.72204 0.04547 -0.03475 0.04855 701.33410 -522.47706 -210.52648 0.00302 0.00000 0.00000 0.00000 - C 2.70540 4.41293 2.65577 -0.07615 0.05117 -0.00540 764.11917 -1016.68130 314.05481 -0.00164 0.00000 0.00000 0.00000 - C 3.51494 1.83281 1.77763 0.03152 -0.00416 0.00594 121.59818 297.43442 -563.23561 0.00198 0.00000 0.00000 0.00000 - C 4.38108 2.73947 2.65542 0.04141 -0.03945 0.01919 569.33800 -77.69612 1012.80272 -0.00411 0.00000 0.00000 0.00000 - C 3.48551 -0.02172 0.04181 0.03091 0.02756 -0.03376 -207.95323 752.55789 -334.09035 0.00073 0.00000 0.00000 0.00000 - C 4.39965 0.89779 0.88827 0.00158 0.01600 -0.01819 -317.76985 -1064.59983 711.78723 0.00142 0.00000 0.00000 0.00000 -16 -time= 277.000 (fs) Energy= -92.31850 (Hartree) Temperature= 565.550 (Given Temp.= 822.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05474 3.52507 3.59292 0.02498 -0.00203 0.02158 -892.78306 144.27926 -256.56340 0.00175 0.00000 0.00000 0.00000 - C 0.94175 4.43755 4.55404 -0.00754 0.02905 -0.09900 3.09573 678.98503 -271.23920 -0.00036 0.00000 0.00000 0.00000 - C -0.00671 1.78918 1.73012 0.00924 -0.02650 0.05715 398.59965 891.83819 -918.85863 0.00573 0.00000 0.00000 0.00000 - C 0.88652 2.63941 2.62057 0.01859 0.00728 0.00892 -482.09583 -426.42901 329.70951 0.00031 0.00000 0.00000 0.00000 - C 1.83926 0.00460 1.78741 -0.02214 0.00363 0.05676 -833.75693 706.51110 -3.09576 -0.00133 0.00000 0.00000 0.00000 - C 2.80358 0.86963 2.71144 -0.04541 0.00001 -0.02916 -439.30696 779.95829 -634.20335 -0.00446 0.00000 0.00000 0.00000 - C 1.84296 1.69688 3.52763 -0.05409 0.03561 0.00938 -629.12002 614.59678 -1345.50885 -0.01076 0.00000 0.00000 0.00000 - C 2.62274 2.66660 4.44803 0.01432 -0.03461 -0.01850 832.82076 -355.04474 679.67515 0.00443 0.00000 0.00000 0.00000 - C 1.75101 1.80908 -0.01532 0.02027 -0.02150 0.01430 17.32565 -618.40658 983.52685 -0.00157 0.00000 0.00000 0.00000 - C 2.64870 2.70811 0.89261 -0.03179 -0.00774 -0.03876 153.55962 -911.95307 475.31300 0.00672 0.00000 0.00000 0.00000 - C 1.71873 3.60119 1.72198 0.03814 -0.03745 0.05403 858.87608 -643.66438 -5.56680 0.00306 0.00000 0.00000 0.00000 - C 2.70967 4.40522 2.65857 -0.07760 0.06123 -0.01416 426.08302 -770.46092 280.09256 -0.00255 0.00000 0.00000 0.00000 - C 3.51739 1.83550 1.77246 0.03597 -0.00927 0.01528 244.84034 268.83713 -517.52456 0.00174 0.00000 0.00000 0.00000 - C 4.38824 2.73712 2.66593 0.03462 -0.03397 0.01134 715.50163 -234.99285 1051.73829 -0.00518 0.00000 0.00000 0.00000 - C 3.48476 -0.01336 0.03723 0.03507 0.01166 -0.02053 -74.53114 835.13489 -458.18968 0.00288 0.00000 0.00000 0.00000 - C 4.39666 0.88820 0.89438 0.00679 0.02595 -0.02837 -299.10855 -959.18910 610.69487 -0.00042 0.00000 0.00000 0.00000 -16 -time= 278.000 (fs) Energy= -92.32206 (Hartree) Temperature= 563.708 (Given Temp.= 821.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04716 3.52637 3.59133 0.02497 -0.00037 0.01951 -758.07514 130.32337 -159.54002 -0.00093 0.00000 0.00000 0.00000 - C 0.94148 4.44526 4.54741 -0.01201 0.02153 -0.09420 -27.46886 771.26785 -662.91812 -0.00023 0.00000 0.00000 0.00000 - C -0.00249 1.79669 1.72359 0.00753 -0.03479 0.06435 421.40218 750.82736 -652.85224 0.00572 0.00000 0.00000 0.00000 - C 0.88263 2.63560 2.62411 0.02161 0.01471 0.00517 -388.58945 -381.36987 353.58462 0.00136 0.00000 0.00000 0.00000 - C 1.83034 0.01155 1.78968 -0.01060 -0.00367 0.05480 -892.44617 694.62957 227.25322 -0.00196 0.00000 0.00000 0.00000 - C 2.79751 0.87713 2.70415 -0.04645 -0.00143 -0.02847 -607.10237 750.65732 -729.00557 -0.00204 0.00000 0.00000 0.00000 - C 1.83471 1.70424 3.51506 -0.04797 0.02809 0.02308 -825.05781 735.89380 -1257.50549 -0.01025 0.00000 0.00000 0.00000 - C 2.63134 2.66178 4.45382 0.00068 -0.01958 -0.02948 860.09408 -482.61199 579.25936 0.00357 0.00000 0.00000 0.00000 - C 1.75200 1.80225 -0.00527 0.02224 -0.02003 0.00817 99.07118 -682.99179 1004.94550 -0.00068 0.00000 0.00000 0.00000 - C 2.64889 2.69901 0.89561 -0.02886 -0.00163 -0.04034 19.00926 -909.78874 300.29173 0.00762 0.00000 0.00000 0.00000 - C 1.72854 3.59347 1.72412 0.02848 -0.03706 0.05559 981.85606 -772.02271 213.81138 0.00295 0.00000 0.00000 0.00000 - C 2.71062 4.40029 2.66069 -0.07556 0.06749 -0.02072 95.50800 -493.72151 212.14290 -0.00355 0.00000 0.00000 0.00000 - C 3.52121 1.83771 1.76809 0.03820 -0.01441 0.02267 381.82937 220.88535 -436.33070 0.00165 0.00000 0.00000 0.00000 - C 4.39653 2.73348 2.67652 0.02726 -0.02724 0.00390 829.54084 -364.44169 1058.59763 -0.00606 0.00000 0.00000 0.00000 - C 3.48547 -0.00485 0.03198 0.03750 -0.00400 -0.00781 70.70478 851.04190 -524.53810 0.00511 0.00000 0.00000 0.00000 - C 4.39406 0.88002 0.89911 0.01234 0.03368 -0.03561 -260.27595 -818.57823 472.80390 -0.00229 0.00000 0.00000 0.00000 -16 -time= 279.000 (fs) Energy= -92.32650 (Hartree) Temperature= 574.971 (Given Temp.= 820.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04087 3.52761 3.59058 0.02295 0.00235 0.01474 -629.23872 123.82386 -74.74954 -0.00383 0.00000 0.00000 0.00000 - C 0.94073 4.45357 4.53719 -0.01574 0.01182 -0.08342 -75.08735 830.61975 -1021.68249 0.00001 0.00000 0.00000 0.00000 - C 0.00187 1.80251 1.71991 0.00520 -0.04098 0.06699 436.98039 582.23835 -368.24820 0.00558 0.00000 0.00000 0.00000 - C 0.87977 2.63252 2.62773 0.02377 0.02101 0.00267 -286.70114 -308.24782 361.70404 0.00204 0.00000 0.00000 0.00000 - C 1.82131 0.01809 1.79409 0.00007 -0.00988 0.04856 -903.20835 654.40577 441.40888 -0.00240 0.00000 0.00000 0.00000 - C 2.78977 0.88431 2.69596 -0.04613 -0.00297 -0.02553 -773.70846 717.51344 -818.53145 0.00059 0.00000 0.00000 0.00000 - C 1.82481 1.71247 3.50387 -0.03973 0.01968 0.03484 -989.96208 823.12197 -1118.71185 -0.00918 0.00000 0.00000 0.00000 - C 2.63966 2.65633 4.45820 -0.01196 -0.00433 -0.03727 832.06598 -545.05253 438.58196 0.00276 0.00000 0.00000 0.00000 - C 1.75386 1.79485 0.00474 0.02291 -0.01684 0.00037 185.96037 -740.07499 1001.79044 0.00035 0.00000 0.00000 0.00000 - C 2.64790 2.69017 0.89686 -0.02294 0.00333 -0.03816 -98.70957 -883.99763 125.55217 0.00792 0.00000 0.00000 0.00000 - C 1.73917 3.58452 1.72844 0.01703 -0.03376 0.05318 1062.31794 -895.05680 431.66432 0.00271 0.00000 0.00000 0.00000 - C 2.70847 4.39826 2.66189 -0.06986 0.06958 -0.02434 -214.55692 -202.26459 120.22911 -0.00468 0.00000 0.00000 0.00000 - C 3.52644 1.83925 1.76481 0.03797 -0.01900 0.02749 523.34090 154.09213 -328.72303 0.00167 0.00000 0.00000 0.00000 - C 4.40564 2.72885 2.68688 0.01985 -0.02002 -0.00270 910.55267 -462.27071 1036.17083 -0.00691 0.00000 0.00000 0.00000 - C 3.48768 0.00318 0.02661 0.03776 -0.01788 0.00299 220.59230 803.83708 -537.51380 0.00734 0.00000 0.00000 0.00000 - C 4.39205 0.87349 0.90222 0.01815 0.03887 -0.03962 -200.63795 -652.68728 311.05862 -0.00399 0.00000 0.00000 0.00000 -16 -time= 280.000 (fs) Energy= -92.33144 (Hartree) Temperature= 596.064 (Given Temp.= 819.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03573 3.52890 3.59046 0.01932 0.00589 0.00775 -513.90235 128.79377 -12.46509 -0.00678 0.00000 0.00000 0.00000 - C 0.93937 4.46206 4.52394 -0.01862 0.00025 -0.06732 -136.24679 849.44828 -1325.17679 0.00044 0.00000 0.00000 0.00000 - C 0.00631 1.80646 1.71908 0.00197 -0.04457 0.06503 443.05883 395.22013 -83.47623 0.00523 0.00000 0.00000 0.00000 - C 0.87797 2.63039 2.63132 0.02486 0.02597 0.00143 -179.96189 -212.39069 359.76875 0.00239 0.00000 0.00000 0.00000 - C 1.81260 0.02401 1.80032 0.00913 -0.01464 0.03852 -871.28407 591.22133 623.11397 -0.00259 0.00000 0.00000 0.00000 - C 2.78043 0.89111 2.68703 -0.04436 -0.00453 -0.02042 -933.97166 680.21073 -893.92179 0.00331 0.00000 0.00000 0.00000 - C 1.81364 1.72122 3.49449 -0.02997 0.01110 0.04436 -1116.68957 874.13041 -938.41062 -0.00774 0.00000 0.00000 0.00000 - C 2.64721 2.65089 4.46092 -0.02251 0.00963 -0.04135 754.68579 -543.89242 271.70184 0.00212 0.00000 0.00000 0.00000 - C 1.75659 1.78702 0.01443 0.02237 -0.01188 -0.00902 272.73901 -782.95176 968.21478 0.00126 0.00000 0.00000 0.00000 - C 2.64602 2.68177 0.89652 -0.01424 0.00708 -0.03253 -188.28636 -839.92078 -34.06313 0.00769 0.00000 0.00000 0.00000 - C 1.75011 3.57451 1.73476 0.00459 -0.02789 0.04714 1094.66000 -1001.26496 632.45549 0.00236 0.00000 0.00000 0.00000 - C 2.70357 4.39914 2.66206 -0.06053 0.06737 -0.02467 -490.72242 87.22127 16.94706 -0.00581 0.00000 0.00000 0.00000 - C 3.53304 1.83996 1.76275 0.03523 -0.02257 0.02959 659.54586 71.27824 -205.79554 0.00175 0.00000 0.00000 0.00000 - C 4.41524 2.72358 2.69677 0.01272 -0.01302 -0.00816 959.64843 -527.76390 988.88705 -0.00771 0.00000 0.00000 0.00000 - C 3.49134 0.01021 0.02154 0.03560 -0.02880 0.01106 366.47049 702.93650 -506.83160 0.00934 0.00000 0.00000 0.00000 - C 4.39085 0.86877 0.90361 0.02391 0.04144 -0.04049 -119.74330 -472.27614 139.05184 -0.00527 0.00000 0.00000 0.00000 -16 -time= 281.000 (fs) Energy= -92.33621 (Hartree) Temperature= 619.453 (Given Temp.= 818.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03155 3.53038 3.59065 0.01440 0.00979 -0.00073 -417.88123 148.16477 19.21088 -0.00958 0.00000 0.00000 0.00000 - C 0.93730 4.47028 4.50840 -0.02079 -0.01245 -0.04695 -207.18238 821.54202 -1554.29116 0.00121 0.00000 0.00000 0.00000 - C 0.01067 1.80847 1.72091 -0.00241 -0.04524 0.05874 436.22191 200.49061 183.43270 0.00456 0.00000 0.00000 0.00000 - C 0.87724 2.62939 2.63486 0.02462 0.02937 0.00127 -72.68440 -99.86874 353.19531 0.00267 0.00000 0.00000 0.00000 - C 1.80455 0.02912 1.80791 0.01622 -0.01806 0.02527 -804.60689 511.51621 758.40242 -0.00267 0.00000 0.00000 0.00000 - C 2.76960 0.89750 2.67756 -0.04105 -0.00607 -0.01344 -1082.60625 638.60060 -946.93449 0.00595 0.00000 0.00000 0.00000 - C 1.80164 1.73011 3.48722 -0.01936 0.00292 0.05141 -1200.62371 889.49978 -726.62688 -0.00611 0.00000 0.00000 0.00000 - C 2.65359 2.64602 4.46186 -0.03027 0.02123 -0.04168 637.81447 -486.58553 94.21839 0.00169 0.00000 0.00000 0.00000 - C 1.76014 1.77897 0.02341 0.02071 -0.00521 -0.01962 354.57038 -804.97860 898.61511 0.00189 0.00000 0.00000 0.00000 - C 2.64362 2.67394 0.89487 -0.00345 0.00962 -0.02401 -239.66100 -782.98809 -165.36203 0.00704 0.00000 0.00000 0.00000 - C 1.76088 3.56370 1.74279 -0.00793 -0.02003 0.03812 1076.47313 -1080.99496 802.47341 0.00186 0.00000 0.00000 0.00000 - C 2.69637 4.40272 2.66122 -0.04779 0.06099 -0.02180 -720.04838 357.89586 -84.14845 -0.00675 0.00000 0.00000 0.00000 - C 3.54084 1.83973 1.76196 0.03021 -0.02488 0.02909 780.58910 -23.06392 -78.79283 0.00183 0.00000 0.00000 0.00000 - C 4.42503 2.71795 2.70599 0.00621 -0.00675 -0.01232 979.05976 -563.06835 922.07180 -0.00836 0.00000 0.00000 0.00000 - C 3.49633 0.01583 0.01709 0.03104 -0.03607 0.01596 498.92585 561.91063 -445.00335 0.01081 0.00000 0.00000 0.00000 - C 4.39067 0.86589 0.90331 0.02924 0.04150 -0.03852 -18.36034 -288.07229 -30.46083 -0.00604 0.00000 0.00000 0.00000 -16 -time= 282.000 (fs) Energy= -92.33998 (Hartree) Temperature= 634.996 (Given Temp.= 817.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02810 3.53221 3.59080 0.00863 0.01366 -0.00998 -345.49258 182.94717 15.39771 -0.01186 0.00000 0.00000 0.00000 - C 0.93445 4.47771 4.49146 -0.02226 -0.02538 -0.02376 -284.81064 743.76802 -1694.39069 0.00214 0.00000 0.00000 0.00000 - C 0.01479 1.80857 1.72507 -0.00787 -0.04292 0.04869 412.17631 9.76804 416.10454 0.00357 0.00000 0.00000 0.00000 - C 0.87754 2.62962 2.63832 0.02288 0.03104 0.00200 29.92702 22.69431 346.57605 0.00320 0.00000 0.00000 0.00000 - C 1.79743 0.03333 1.81627 0.02104 -0.02036 0.00990 -712.11092 421.10725 836.05610 -0.00280 0.00000 0.00000 0.00000 - C 2.75746 0.90342 2.66785 -0.03622 -0.00741 -0.00502 -1213.87395 592.79233 -970.68638 0.00828 0.00000 0.00000 0.00000 - C 1.78924 1.73883 3.48228 -0.00839 -0.00428 0.05597 -1239.83595 872.01067 -493.89899 -0.00446 0.00000 0.00000 0.00000 - C 2.65852 2.64218 4.46108 -0.03483 0.02977 -0.03845 493.86503 -384.45355 -78.58054 0.00135 0.00000 0.00000 0.00000 - C 1.76441 1.77097 0.03130 0.01811 0.00277 -0.03072 427.25279 -799.91444 789.09759 0.00231 0.00000 0.00000 0.00000 - C 2.64116 2.66676 0.89229 0.00859 0.01121 -0.01351 -245.72195 -718.31363 -257.77306 0.00608 0.00000 0.00000 0.00000 - C 1.77097 3.55243 1.75210 -0.01951 -0.01079 0.02679 1008.96896 -1127.13216 930.93066 0.00111 0.00000 0.00000 0.00000 - C 2.68746 4.40866 2.65952 -0.03258 0.05106 -0.01635 -890.64028 594.00034 -170.24153 -0.00741 0.00000 0.00000 0.00000 - C 3.54962 1.83850 1.76238 0.02342 -0.02584 0.02625 877.91996 -123.66831 41.90077 0.00193 0.00000 0.00000 0.00000 - C 4.43475 2.71222 2.71440 0.00061 -0.00151 -0.01516 972.23495 -572.20327 841.50853 -0.00887 0.00000 0.00000 0.00000 - C 3.50242 0.01980 0.01343 0.02452 -0.03958 0.01791 608.87673 396.61766 -365.68837 0.01172 0.00000 0.00000 0.00000 - C 4.39168 0.86479 0.90144 0.03364 0.03926 -0.03421 101.26451 -110.02043 -186.31238 -0.00629 0.00000 0.00000 0.00000 -16 -time= 283.000 (fs) Energy= -92.34212 (Hartree) Temperature= 633.414 (Given Temp.= 816.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02510 3.53454 3.59054 0.00246 0.01690 -0.01899 -299.27316 232.50251 -25.80199 -0.01338 0.00000 0.00000 0.00000 - C 0.93078 4.48388 4.47409 -0.02306 -0.03737 0.00032 -366.21661 616.55257 -1736.99585 0.00299 0.00000 0.00000 0.00000 - C 0.01846 1.80691 1.73108 -0.01395 -0.03783 0.03594 367.04476 -165.33373 600.81561 0.00241 0.00000 0.00000 0.00000 - C 0.87876 2.63110 2.64176 0.01956 0.03090 0.00332 122.11300 148.06523 343.53183 0.00411 0.00000 0.00000 0.00000 - C 1.79139 0.03658 1.82476 0.02353 -0.02198 -0.00638 -603.68132 324.63674 849.53764 -0.00287 0.00000 0.00000 0.00000 - C 2.74424 0.90886 2.65825 -0.02987 -0.00850 0.00419 -1322.37453 543.53697 -960.17404 0.01015 0.00000 0.00000 0.00000 - C 1.77690 1.74710 3.47978 0.00240 -0.01009 0.05809 -1234.29065 826.54011 -250.47145 -0.00302 0.00000 0.00000 0.00000 - C 2.66189 2.63967 4.45875 -0.03624 0.03511 -0.03217 336.41516 -251.22735 -232.58196 0.00096 0.00000 0.00000 0.00000 - C 1.76928 1.76334 0.03769 0.01466 0.01139 -0.04116 487.33293 -763.26280 638.78800 0.00258 0.00000 0.00000 0.00000 - C 2.63914 2.66026 0.88925 0.02079 0.01212 -0.00220 -202.88120 -649.93401 -304.59899 0.00496 0.00000 0.00000 0.00000 - C 1.77994 3.54108 1.76220 -0.02936 -0.00076 0.01415 897.41598 -1135.16891 1010.09683 0.00007 0.00000 0.00000 0.00000 - C 2.67751 4.41648 2.65720 -0.01590 0.03836 -0.00932 -994.65656 782.59040 -231.40455 -0.00781 0.00000 0.00000 0.00000 - C 3.55907 1.83625 1.76385 0.01545 -0.02554 0.02176 945.19879 -225.03133 147.25285 0.00197 0.00000 0.00000 0.00000 - C 4.44419 2.70662 2.72193 -0.00403 0.00243 -0.01688 943.68232 -560.24925 752.85061 -0.00926 0.00000 0.00000 0.00000 - C 3.50931 0.02203 0.01062 0.01661 -0.03959 0.01751 689.22316 222.75083 -281.20307 0.01207 0.00000 0.00000 0.00000 - C 4.39403 0.86532 0.89825 0.03667 0.03494 -0.02814 234.94794 53.03201 -319.64147 -0.00593 0.00000 0.00000 0.00000 -16 -time= 284.000 (fs) Energy= -92.34241 (Hartree) Temperature= 609.983 (Given Temp.= 815.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02230 3.53748 3.58952 -0.00372 0.01924 -0.02698 -279.87913 293.93699 -102.31790 -0.01411 0.00000 0.00000 0.00000 - C 0.92630 4.48833 4.45727 -0.02303 -0.04734 0.02317 -448.60900 445.16131 -1681.71957 0.00360 0.00000 0.00000 0.00000 - C 0.02145 1.80377 1.73836 -0.02008 -0.03047 0.02158 298.93832 -314.29070 728.41933 0.00126 0.00000 0.00000 0.00000 - C 0.88074 2.63379 2.64522 0.01462 0.02903 0.00495 197.99510 269.11504 346.35631 0.00527 0.00000 0.00000 0.00000 - C 1.78650 0.03883 1.83274 0.02387 -0.02330 -0.02243 -489.09241 224.94568 797.16320 -0.00269 0.00000 0.00000 0.00000 - C 2.73021 0.91378 2.64911 -0.02218 -0.00921 0.01361 -1402.77913 491.91264 -913.27305 0.01140 0.00000 0.00000 0.00000 - C 1.76504 1.75469 3.47971 0.01253 -0.01418 0.05787 -1186.10085 759.66094 -6.26596 -0.00187 0.00000 0.00000 0.00000 - C 2.66367 2.63866 4.45519 -0.03485 0.03741 -0.02362 178.52782 -100.62217 -356.28732 0.00041 0.00000 0.00000 0.00000 - C 1.77460 1.75641 0.04220 0.01050 0.01986 -0.04957 531.92400 -693.30699 451.38717 0.00272 0.00000 0.00000 0.00000 - C 2.63802 2.65445 0.88621 0.03216 0.01265 0.00879 -111.89220 -580.51591 -304.08755 0.00381 0.00000 0.00000 0.00000 - C 1.78744 3.53005 1.77256 -0.03666 0.00949 0.00099 750.08888 -1103.10838 1036.28479 -0.00114 0.00000 0.00000 0.00000 - C 2.66723 4.42562 2.65458 0.00088 0.02392 -0.00175 -1028.40722 914.28244 -262.15211 -0.00796 0.00000 0.00000 0.00000 - C 3.56886 1.83302 1.76616 0.00712 -0.02415 0.01624 978.78847 -322.12396 231.24235 0.00192 0.00000 0.00000 0.00000 - C 4.45317 2.70129 2.72854 -0.00767 0.00520 -0.01785 898.03917 -533.07487 660.72693 -0.00957 0.00000 0.00000 0.00000 - C 3.51667 0.02257 0.00861 0.00826 -0.03666 0.01550 735.48278 54.54593 -201.20133 0.01208 0.00000 0.00000 0.00000 - C 4.39780 0.86725 0.89400 0.03795 0.02888 -0.02079 376.97539 193.48199 -424.27529 -0.00513 0.00000 0.00000 0.00000 -16 -time= 285.000 (fs) Energy= -92.34115 (Hartree) Temperature= 566.711 (Given Temp.= 814.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01944 3.54111 3.58743 -0.00959 0.02042 -0.03322 -286.53025 363.36615 -209.03685 -0.01412 0.00000 0.00000 0.00000 - C 0.92101 4.49072 4.44190 -0.02180 -0.05433 0.04298 -528.82368 238.89546 -1536.67663 0.00390 0.00000 0.00000 0.00000 - C 0.02353 1.79948 1.74631 -0.02555 -0.02159 0.00697 208.26687 -429.03077 794.45223 0.00028 0.00000 0.00000 0.00000 - C 0.88326 2.63758 2.64878 0.00830 0.02556 0.00661 251.64701 379.12613 356.16698 0.00659 0.00000 0.00000 0.00000 - C 1.78273 0.04006 1.83956 0.02230 -0.02444 -0.03727 -377.07685 123.21133 681.89482 -0.00218 0.00000 0.00000 0.00000 - C 2.71571 0.91817 2.64081 -0.01343 -0.00950 0.02263 -1450.82221 439.52405 -830.30682 0.01189 0.00000 0.00000 0.00000 - C 1.75404 1.76148 3.48201 0.02170 -0.01634 0.05543 -1099.30406 678.96228 229.66818 -0.00107 0.00000 0.00000 0.00000 - C 2.66399 2.63921 4.45077 -0.03135 0.03708 -0.01371 31.30762 54.64677 -441.68039 -0.00028 0.00000 0.00000 0.00000 - C 1.78019 1.75049 0.04456 0.00570 0.02728 -0.05470 558.74110 -591.65536 236.01462 0.00277 0.00000 0.00000 0.00000 - C 2.63824 2.64934 0.88362 0.04171 0.01295 0.01832 22.50393 -511.63580 -259.07665 0.00272 0.00000 0.00000 0.00000 - C 1.79323 3.51973 1.78265 -0.04093 0.01944 -0.01175 578.32344 -1031.38574 1009.23350 -0.00242 0.00000 0.00000 0.00000 - C 2.65729 4.43547 2.65197 0.01660 0.00870 0.00520 -993.79985 984.10045 -261.31404 -0.00790 0.00000 0.00000 0.00000 - C 3.57865 1.82892 1.76907 -0.00104 -0.02180 0.01040 978.43023 -410.87534 290.48187 0.00176 0.00000 0.00000 0.00000 - C 4.46156 2.69633 2.73422 -0.01041 0.00687 -0.01847 839.84297 -495.96487 568.21800 -0.00983 0.00000 0.00000 0.00000 - C 3.52414 0.02161 0.00729 0.00023 -0.03144 0.01265 747.05194 -96.46816 -131.94110 0.01192 0.00000 0.00000 0.00000 - C 4.40300 0.87030 0.88904 0.03722 0.02140 -0.01268 520.24178 305.18341 -496.09775 -0.00404 0.00000 0.00000 0.00000 -16 -time= 286.000 (fs) Energy= -92.33906 (Hartree) Temperature= 511.625 (Given Temp.= 813.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01627 3.54547 3.58405 -0.01485 0.02025 -0.03715 -317.24229 435.98998 -338.19556 -0.01350 0.00000 0.00000 0.00000 - C 0.91499 4.49082 4.42873 -0.01920 -0.05769 0.05833 -602.29086 10.56106 -1316.95543 0.00393 0.00000 0.00000 0.00000 - C 0.02451 1.79443 1.75431 -0.02981 -0.01199 -0.00661 98.20722 -504.67052 800.04657 -0.00052 0.00000 0.00000 0.00000 - C 0.88604 2.64231 2.65251 0.00095 0.02066 0.00792 278.27716 472.26306 372.95096 0.00787 0.00000 0.00000 0.00000 - C 1.77998 0.04026 1.84466 0.01913 -0.02545 -0.04997 -275.21190 19.98135 510.44940 -0.00147 0.00000 0.00000 0.00000 - C 2.70107 0.92205 2.63367 -0.00403 -0.00944 0.03058 -1463.50517 388.04090 -713.94462 0.01159 0.00000 0.00000 0.00000 - C 1.74425 1.76741 3.48650 0.02957 -0.01641 0.05093 -978.99475 592.69935 449.03510 -0.00061 0.00000 0.00000 0.00000 - C 2.66301 2.64125 4.44593 -0.02629 0.03464 -0.00331 -97.24408 204.09926 -484.59927 -0.00105 0.00000 0.00000 0.00000 - C 1.78585 1.74586 0.04463 0.00037 0.03301 -0.05557 565.90018 -463.46423 6.44843 0.00286 0.00000 0.00000 0.00000 - C 2.64016 2.64490 0.88185 0.04871 0.01313 0.02563 191.89067 -444.14357 -176.79605 0.00172 0.00000 0.00000 0.00000 - C 1.79718 3.51051 1.79198 -0.04190 0.02869 -0.02339 394.91335 -922.39874 932.33655 -0.00362 0.00000 0.00000 0.00000 - C 2.64832 4.44538 2.64965 0.03015 -0.00629 0.01091 -897.34137 991.03506 -232.41635 -0.00766 0.00000 0.00000 0.00000 - C 3.58810 1.82404 1.77231 -0.00834 -0.01878 0.00479 945.99394 -487.90066 324.62796 0.00152 0.00000 0.00000 0.00000 - C 4.46930 2.69179 2.73899 -0.01237 0.00754 -0.01909 773.21045 -453.70607 476.66687 -0.00999 0.00000 0.00000 0.00000 - C 3.53140 0.01939 0.00653 -0.00677 -0.02461 0.00947 726.48891 -221.86398 -76.40730 0.01172 0.00000 0.00000 0.00000 - C 4.40957 0.87414 0.88371 0.03439 0.01276 -0.00421 656.94854 383.47775 -533.24726 -0.00278 0.00000 0.00000 0.00000 -16 -time= 287.000 (fs) Energy= -92.33702 (Hartree) Temperature= 456.054 (Given Temp.= 812.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01258 3.55054 3.57925 -0.01918 0.01871 -0.03842 -369.00269 506.55662 -480.20983 -0.01237 0.00000 0.00000 0.00000 - C 0.90835 4.48857 4.41831 -0.01516 -0.05731 0.06840 -663.95292 -224.98952 -1042.69597 0.00379 0.00000 0.00000 0.00000 - C 0.02425 1.78904 1.76182 -0.03237 -0.00245 -0.01819 -25.96867 -539.66924 751.27998 -0.00119 0.00000 0.00000 0.00000 - C 0.88878 2.64774 2.65646 -0.00699 0.01481 0.00874 274.57233 543.51071 395.19076 0.00896 0.00000 0.00000 0.00000 - C 1.77808 0.03942 1.84759 0.01482 -0.02614 -0.05973 -189.57260 -84.33223 292.85638 -0.00073 0.00000 0.00000 0.00000 - C 2.68667 0.92544 2.62798 0.00535 -0.00915 0.03693 -1439.61723 338.87101 -569.42524 0.01055 0.00000 0.00000 0.00000 - C 1.73594 1.77250 3.49295 0.03590 -0.01460 0.04466 -831.41179 509.50104 644.55295 -0.00048 0.00000 0.00000 0.00000 - C 2.66100 2.64464 4.44108 -0.02036 0.03059 0.00679 -201.70190 339.75187 -484.57963 -0.00174 0.00000 0.00000 0.00000 - C 1.79137 1.74270 0.04243 -0.00513 0.03659 -0.05189 551.92109 -316.13450 -220.12942 0.00300 0.00000 0.00000 0.00000 - C 2.64401 2.64111 0.88117 0.05265 0.01321 0.03013 385.31532 -378.39603 -67.25032 0.00087 0.00000 0.00000 0.00000 - C 1.79931 3.50271 1.80009 -0.03969 0.03675 -0.03327 213.28295 -780.05352 811.51044 -0.00471 0.00000 0.00000 0.00000 - C 2.64082 4.45476 2.64783 0.04083 -0.02030 0.01485 -749.63273 938.11935 -181.36820 -0.00717 0.00000 0.00000 0.00000 - C 3.59697 1.81853 1.77567 -0.01437 -0.01532 -0.00007 886.04005 -551.07657 335.42073 0.00124 0.00000 0.00000 0.00000 - C 4.47631 2.68769 2.74285 -0.01370 0.00758 -0.02006 701.56931 -410.48974 385.91798 -0.00996 0.00000 0.00000 0.00000 - C 3.53819 0.01623 0.00617 -0.01226 -0.01678 0.00633 678.97268 -316.12123 -35.49010 0.01139 0.00000 0.00000 0.00000 - C 4.41737 0.87839 0.87835 0.02959 0.00346 0.00429 779.18679 424.95198 -535.58050 -0.00146 0.00000 0.00000 0.00000 -16 -time= 288.000 (fs) Energy= -92.33581 (Hartree) Temperature= 410.942 (Given Temp.= 811.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00820 3.55623 3.57300 -0.02235 0.01587 -0.03680 -437.74314 569.92062 -624.45314 -0.01081 0.00000 0.00000 0.00000 - C 0.90126 4.48405 4.41094 -0.01002 -0.05329 0.07301 -708.65052 -452.96511 -736.48743 0.00344 0.00000 0.00000 0.00000 - C 0.02268 1.78368 1.76840 -0.03310 0.00633 -0.02703 -157.37791 -535.65552 657.75031 -0.00171 0.00000 0.00000 0.00000 - C 0.89117 2.65364 2.66067 -0.01496 0.00844 0.00867 238.95683 590.00329 420.77355 0.00966 0.00000 0.00000 0.00000 - C 1.77684 0.03753 1.84800 0.00988 -0.02620 -0.06608 -124.15468 -188.73378 41.65013 0.00002 0.00000 0.00000 0.00000 - C 2.67287 0.92837 2.62394 0.01414 -0.00872 0.04101 -1380.55584 292.86809 -403.87287 0.00879 0.00000 0.00000 0.00000 - C 1.72930 1.77687 3.50105 0.04064 -0.01118 0.03693 -663.41529 436.84488 810.28589 -0.00042 0.00000 0.00000 0.00000 - C 2.65820 2.64920 4.43664 -0.01400 0.02534 0.01592 -279.57413 455.89905 -444.22756 -0.00230 0.00000 0.00000 0.00000 - C 1.79653 1.74111 0.03817 -0.01041 0.03781 -0.04391 516.76123 -158.56274 -426.08104 0.00314 0.00000 0.00000 0.00000 - C 2.64992 2.63797 0.88175 0.05320 0.01327 0.03157 590.25003 -314.63969 57.60264 0.00020 0.00000 0.00000 0.00000 - C 1.79977 3.49661 1.80664 -0.03466 0.04342 -0.04094 45.82106 -609.84893 654.88221 -0.00556 0.00000 0.00000 0.00000 - C 2.63519 4.46307 2.64667 0.04826 -0.03264 0.01682 -563.61462 831.11887 -115.92862 -0.00639 0.00000 0.00000 0.00000 - C 3.60501 1.81253 1.77893 -0.01895 -0.01151 -0.00387 804.50091 -599.26260 326.58522 0.00092 0.00000 0.00000 0.00000 - C 4.48259 2.68400 2.74579 -0.01464 0.00707 -0.02161 627.54545 -368.84479 294.22574 -0.00968 0.00000 0.00000 0.00000 - C 3.54431 0.01246 0.00608 -0.01599 -0.00854 0.00351 611.43024 -376.33734 -8.58795 0.01087 0.00000 0.00000 0.00000 - C 4.42616 0.88267 0.87331 0.02311 -0.00598 0.01248 879.82039 428.19572 -504.11706 -0.00017 0.00000 0.00000 0.00000 -16 -time= 289.000 (fs) Energy= -92.33588 (Hartree) Temperature= 383.743 (Given Temp.= 810.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00301 3.56245 3.56541 -0.02403 0.01193 -0.03227 -518.56845 621.20716 -759.73753 -0.00894 0.00000 0.00000 0.00000 - C 0.89394 4.47745 4.40674 -0.00435 -0.04617 0.07229 -732.61079 -659.67265 -420.49984 0.00280 0.00000 0.00000 0.00000 - C 0.01979 1.77871 1.77371 -0.03194 0.01377 -0.03280 -288.85394 -496.84109 531.63084 -0.00204 0.00000 0.00000 0.00000 - C 0.89289 2.65975 2.66513 -0.02234 0.00213 0.00755 172.08282 610.47469 446.18783 0.00976 0.00000 0.00000 0.00000 - C 1.77603 0.03462 1.84571 0.00477 -0.02531 -0.06850 -80.86698 -291.10047 -229.19011 0.00087 0.00000 0.00000 0.00000 - C 2.65997 0.93088 2.62167 0.02175 -0.00833 0.04248 -1289.74374 250.36764 -226.57217 0.00638 0.00000 0.00000 0.00000 - C 1.72449 1.78068 3.51047 0.04371 -0.00662 0.02819 -481.55121 380.83114 941.79667 -0.00026 0.00000 0.00000 0.00000 - C 2.65490 2.65469 4.43295 -0.00766 0.01924 0.02352 -330.09437 548.61805 -368.47136 -0.00274 0.00000 0.00000 0.00000 - C 1.80115 1.74111 0.03222 -0.01476 0.03666 -0.03246 461.80456 -0.17381 -595.16920 0.00327 0.00000 0.00000 0.00000 - C 2.65785 2.63544 0.88360 0.05028 0.01343 0.02995 793.36915 -252.77168 185.27936 -0.00031 0.00000 0.00000 0.00000 - C 1.79880 3.49243 1.81136 -0.02749 0.04830 -0.04610 -96.89638 -417.73566 472.03206 -0.00613 0.00000 0.00000 0.00000 - C 2.63166 4.46985 2.64623 0.05230 -0.04273 0.01699 -352.99699 678.00448 -44.36359 -0.00530 0.00000 0.00000 0.00000 - C 3.61209 1.80622 1.78197 -0.02203 -0.00766 -0.00635 707.76144 -631.76705 303.04078 0.00065 0.00000 0.00000 0.00000 - C 4.48811 2.68069 2.74778 -0.01533 0.00623 -0.02386 552.66736 -330.97996 198.95742 -0.00918 0.00000 0.00000 0.00000 - C 3.54962 0.00844 0.00615 -0.01796 -0.00043 0.00101 531.41032 -402.08221 6.05515 0.01011 0.00000 0.00000 0.00000 - C 4.43569 0.88661 0.86890 0.01531 -0.01506 0.02008 953.08719 393.62142 -440.97632 0.00103 0.00000 0.00000 0.00000 -16 -time= 290.000 (fs) Energy= -92.33733 (Hartree) Temperature= 377.092 (Given Temp.= 809.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00304 3.56901 3.55666 -0.02403 0.00708 -0.02496 -605.48806 656.48894 -874.89535 -0.00691 0.00000 0.00000 0.00000 - C 0.88659 4.46911 4.40558 0.00125 -0.03660 0.06686 -734.32353 -833.81200 -115.56951 0.00193 0.00000 0.00000 0.00000 - C 0.01566 1.77442 1.77757 -0.02910 0.01950 -0.03541 -413.17837 -429.46575 385.89380 -0.00216 0.00000 0.00000 0.00000 - C 0.89366 2.66581 2.66981 -0.02851 -0.00358 0.00514 76.90000 605.93132 467.32782 0.00925 0.00000 0.00000 0.00000 - C 1.77544 0.03074 1.84067 -0.00008 -0.02318 -0.06672 -59.65021 -388.02065 -504.19361 0.00180 0.00000 0.00000 0.00000 - C 2.64825 0.93299 2.62120 0.02782 -0.00805 0.04119 -1172.49518 210.97498 -47.81335 0.00359 0.00000 0.00000 0.00000 - C 1.72157 1.78414 3.52083 0.04515 -0.00151 0.01889 -292.27248 345.56032 1036.42681 0.00002 0.00000 0.00000 0.00000 - C 2.65136 2.66084 4.43031 -0.00153 0.01269 0.02924 -354.20906 615.36807 -264.13876 -0.00309 0.00000 0.00000 0.00000 - C 1.80506 1.74261 0.02507 -0.01767 0.03327 -0.01859 391.22210 149.89849 -714.74425 0.00338 0.00000 0.00000 0.00000 - C 2.66766 2.63352 0.88664 0.04405 0.01370 0.02555 981.45728 -192.14152 303.74492 -0.00065 0.00000 0.00000 0.00000 - C 1.79673 3.49032 1.81409 -0.01890 0.05110 -0.04860 -207.24029 -210.90707 273.20346 -0.00644 0.00000 0.00000 0.00000 - C 2.63034 4.47473 2.64649 0.05309 -0.05012 0.01575 -131.44719 488.52861 26.15718 -0.00392 0.00000 0.00000 0.00000 - C 3.61811 1.79973 1.78467 -0.02364 -0.00397 -0.00749 602.07097 -649.03260 270.49294 0.00047 0.00000 0.00000 0.00000 - C 4.49289 2.67771 2.74875 -0.01603 0.00523 -0.02668 477.77350 -298.05828 97.09077 -0.00845 0.00000 0.00000 0.00000 - C 3.55408 0.00449 0.00625 -0.01834 0.00705 -0.00109 446.20801 -394.83256 10.12327 0.00902 0.00000 0.00000 0.00000 - C 4.44564 0.88984 0.86541 0.00679 -0.02314 0.02681 994.67253 323.51970 -349.10614 0.00213 0.00000 0.00000 0.00000 -16 -time= 291.000 (fs) Energy= -92.33986 (Hartree) Temperature= 388.590 (Given Temp.= 808.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00996 3.57574 3.54706 -0.02214 0.00151 -0.01520 -691.83897 672.47765 -959.56940 -0.00483 0.00000 0.00000 0.00000 - C 0.87945 4.45944 4.40719 0.00605 -0.02527 0.05741 -714.62467 -966.83937 160.44824 0.00094 0.00000 0.00000 0.00000 - C 0.01042 1.77101 1.77991 -0.02485 0.02326 -0.03500 -524.12002 -340.93555 233.27721 -0.00214 0.00000 0.00000 0.00000 - C 0.89325 2.67160 2.67460 -0.03303 -0.00832 0.00133 -41.40222 579.30441 479.05235 0.00823 0.00000 0.00000 0.00000 - C 1.77485 0.02599 1.83300 -0.00431 -0.01965 -0.06076 -58.86518 -474.99863 -767.20148 0.00267 0.00000 0.00000 0.00000 - C 2.63789 0.93473 2.62241 0.03216 -0.00795 0.03719 -1035.28790 173.95049 121.77345 0.00083 0.00000 0.00000 0.00000 - C 1.72055 1.78746 3.53176 0.04490 0.00349 0.00959 -101.69749 332.59943 1093.06641 0.00033 0.00000 0.00000 0.00000 - C 2.64782 2.66739 4.42892 0.00419 0.00591 0.03265 -353.47656 655.16091 -139.16496 -0.00335 0.00000 0.00000 0.00000 - C 1.80817 1.74544 0.01730 -0.01862 0.02783 -0.00360 311.00624 283.22496 -776.52964 0.00350 0.00000 0.00000 0.00000 - C 2.67908 2.63219 0.89066 0.03477 0.01421 0.01876 1142.08816 -132.09724 402.26851 -0.00088 0.00000 0.00000 0.00000 - C 1.79392 3.49035 1.81478 -0.00965 0.05151 -0.04820 -280.54496 2.59946 68.86264 -0.00648 0.00000 0.00000 0.00000 - C 2.63123 4.47747 2.64739 0.05080 -0.05436 0.01345 88.40446 273.73706 90.14637 -0.00230 0.00000 0.00000 0.00000 - C 3.62304 1.79320 1.78701 -0.02399 -0.00059 -0.00723 493.17985 -652.16484 234.45354 0.00030 0.00000 0.00000 0.00000 - C 4.49692 2.67501 2.74861 -0.01684 0.00419 -0.02992 402.52847 -270.53825 -14.03170 -0.00749 0.00000 0.00000 0.00000 - C 3.55770 0.00091 0.00630 -0.01724 0.01342 -0.00282 362.15744 -357.96324 5.50868 0.00755 0.00000 0.00000 0.00000 - C 4.45567 0.89207 0.86309 -0.00189 -0.02964 0.03233 1002.49335 222.48274 -232.36024 0.00312 0.00000 0.00000 0.00000 -16 -time= 292.000 (fs) Energy= -92.34290 (Hartree) Temperature= 411.807 (Given Temp.= 807.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01766 3.58240 3.53702 -0.01831 -0.00457 -0.00351 -770.15891 666.67455 -1004.56370 -0.00280 0.00000 0.00000 0.00000 - C 0.87268 4.44891 4.41111 0.00961 -0.01282 0.04487 -677.05663 -1052.86115 392.78640 0.00005 0.00000 0.00000 0.00000 - C 0.00425 1.76862 1.78076 -0.01941 0.02496 -0.03191 -616.56890 -239.35858 85.66936 -0.00208 0.00000 0.00000 0.00000 - C 0.89149 2.67695 2.67936 -0.03551 -0.01159 -0.00384 -176.07549 534.88970 475.85777 0.00686 0.00000 0.00000 0.00000 - C 1.77409 0.02052 1.82298 -0.00780 -0.01491 -0.05087 -75.54553 -546.84411 -1002.32810 0.00325 0.00000 0.00000 0.00000 - C 2.62904 0.93611 2.62513 0.03467 -0.00790 0.03077 -884.95207 138.36813 271.95574 -0.00158 0.00000 0.00000 0.00000 - C 1.72139 1.79087 3.54289 0.04293 0.00775 0.00083 84.03478 341.01816 1112.66276 0.00054 0.00000 0.00000 0.00000 - C 2.64452 2.67407 4.42889 0.00938 -0.00078 0.03357 -330.01923 667.69205 -2.86292 -0.00347 0.00000 0.00000 0.00000 - C 1.81046 1.74936 0.00953 -0.01746 0.02065 0.01120 229.03441 392.26805 -777.27045 0.00370 0.00000 0.00000 0.00000 - C 2.69172 2.63148 0.89538 0.02295 0.01501 0.01022 1263.88960 -71.38460 471.89651 -0.00107 0.00000 0.00000 0.00000 - C 1.79077 3.49249 1.81348 -0.00037 0.04928 -0.04495 -315.10344 213.72131 -129.86654 -0.00624 0.00000 0.00000 0.00000 - C 2.63417 4.47793 2.64883 0.04574 -0.05516 0.01056 294.85837 46.20533 143.63169 -0.00055 0.00000 0.00000 0.00000 - C 3.62690 1.78678 1.78902 -0.02329 0.00225 -0.00572 385.92428 -642.73696 200.59419 0.00008 0.00000 0.00000 0.00000 - C 4.50018 2.67252 2.74725 -0.01781 0.00319 -0.03319 326.21422 -248.39707 -136.34538 -0.00628 0.00000 0.00000 0.00000 - C 3.56055 -0.00205 0.00624 -0.01497 0.01826 -0.00410 284.92531 -296.39939 -6.12277 0.00572 0.00000 0.00000 0.00000 - C 4.46543 0.89304 0.86213 -0.01009 -0.03399 0.03624 976.59924 97.14460 -95.69456 0.00387 0.00000 0.00000 0.00000 -16 -time= 293.000 (fs) Energy= -92.34575 (Hartree) Temperature= 437.894 (Given Temp.= 806.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02599 3.58878 3.52699 -0.01272 -0.01084 0.00932 -832.87661 637.26513 -1002.76631 -0.00090 0.00000 0.00000 0.00000 - C 0.86641 4.43803 4.41682 0.01168 0.00021 0.03014 -626.77399 -1088.35342 570.42994 -0.00054 0.00000 0.00000 0.00000 - C -0.00261 1.76728 1.78030 -0.01317 0.02463 -0.02650 -686.30141 -133.02074 -46.62640 -0.00201 0.00000 0.00000 0.00000 - C 0.88830 2.68174 2.68388 -0.03577 -0.01348 -0.01012 -318.92190 478.81128 452.38885 0.00531 0.00000 0.00000 0.00000 - C 1.77303 0.01453 1.81103 -0.01050 -0.00915 -0.03762 -106.37815 -599.07993 -1194.80919 0.00332 0.00000 0.00000 0.00000 - C 2.62176 0.93715 2.62907 0.03546 -0.00782 0.02250 -728.53235 103.81532 393.70383 -0.00341 0.00000 0.00000 0.00000 - C 1.72398 1.79455 3.55387 0.03914 0.01077 -0.00692 258.65687 367.40368 1098.03627 0.00053 0.00000 0.00000 0.00000 - C 2.64166 2.68061 4.43024 0.01402 -0.00711 0.03191 -286.27065 653.79383 134.80477 -0.00337 0.00000 0.00000 0.00000 - C 1.81200 1.75407 0.00234 -0.01434 0.01213 0.02467 153.65602 470.72166 -718.83353 0.00405 0.00000 0.00000 0.00000 - C 2.70510 2.63140 0.90044 0.00936 0.01612 0.00065 1337.53606 -8.55871 506.14929 -0.00135 0.00000 0.00000 0.00000 - C 1.78765 3.49661 1.81036 0.00830 0.04438 -0.03901 -311.59611 412.47467 -312.16897 -0.00564 0.00000 0.00000 0.00000 - C 2.63895 4.47613 2.65067 0.03828 -0.05243 0.00739 477.60013 -180.66794 184.58947 0.00122 0.00000 0.00000 0.00000 - C 3.62974 1.78055 1.79076 -0.02170 0.00447 -0.00328 284.12025 -623.04735 173.84076 -0.00025 0.00000 0.00000 0.00000 - C 4.50266 2.67021 2.74454 -0.01887 0.00229 -0.03603 247.83097 -231.21752 -270.29941 -0.00485 0.00000 0.00000 0.00000 - C 3.56274 -0.00422 0.00601 -0.01183 0.02132 -0.00492 218.87134 -216.62141 -22.87171 0.00359 0.00000 0.00000 0.00000 - C 4.47463 0.89260 0.86268 -0.01733 -0.03570 0.03814 919.37952 -43.71855 54.43234 0.00430 0.00000 0.00000 0.00000 -16 -time= 294.000 (fs) Energy= -92.34771 (Hartree) Temperature= 457.505 (Given Temp.= 805.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03472 3.59461 3.51749 -0.00562 -0.01702 0.02237 -873.09415 583.66482 -950.14529 0.00109 0.00000 0.00000 0.00000 - C 0.86071 4.42731 4.42368 0.01234 0.01335 0.01419 -569.80553 -1071.75612 685.86349 -0.00096 0.00000 0.00000 0.00000 - C -0.00991 1.76699 1.77875 -0.00640 0.02242 -0.01931 -730.47418 -29.95913 -154.82666 -0.00188 0.00000 0.00000 0.00000 - C 0.88369 2.68590 2.68792 -0.03387 -0.01392 -0.01702 -461.16574 416.65556 404.26625 0.00363 0.00000 0.00000 0.00000 - C 1.77155 0.00825 1.79771 -0.01245 -0.00286 -0.02188 -147.95076 -627.96895 -1332.09424 0.00290 0.00000 0.00000 0.00000 - C 2.61603 0.93785 2.63387 0.03467 -0.00745 0.01307 -572.48344 70.28228 480.30178 -0.00463 0.00000 0.00000 0.00000 - C 1.72813 1.79861 3.56441 0.03368 0.01203 -0.01328 415.60058 406.37521 1053.72803 0.00023 0.00000 0.00000 0.00000 - C 2.63942 2.68676 4.43288 0.01812 -0.01287 0.02775 -224.58229 615.23019 263.75007 -0.00293 0.00000 0.00000 0.00000 - C 1.81293 1.75921 -0.00373 -0.00975 0.00286 0.03589 92.58941 513.77096 -607.30824 0.00453 0.00000 0.00000 0.00000 - C 2.71867 2.63197 0.90546 -0.00525 0.01734 -0.00917 1356.67509 57.80202 501.44638 -0.00192 0.00000 0.00000 0.00000 - C 1.78492 3.50250 1.80568 0.01608 0.03691 -0.03072 -273.05315 588.76455 -467.89478 -0.00462 0.00000 0.00000 0.00000 - C 2.64523 4.47219 2.65280 0.02891 -0.04629 0.00418 627.83717 -393.23449 212.16892 0.00290 0.00000 0.00000 0.00000 - C 3.63165 1.77459 1.79234 -0.01953 0.00600 -0.00016 190.96959 -595.66611 157.79929 -0.00058 0.00000 0.00000 0.00000 - C 4.50433 2.66803 2.74040 -0.01984 0.00143 -0.03800 166.79596 -218.44305 -414.38299 -0.00339 0.00000 0.00000 0.00000 - C 3.56441 -0.00547 0.00558 -0.00797 0.02235 -0.00519 167.13810 -125.93269 -42.79612 0.00127 0.00000 0.00000 0.00000 - C 4.48298 0.89070 0.86478 -0.02319 -0.03440 0.03770 835.00336 -189.58507 210.12411 0.00436 0.00000 0.00000 0.00000 -16 -time= 295.000 (fs) Energy= -92.34829 (Hartree) Temperature= 462.938 (Given Temp.= 804.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04357 3.59968 3.50902 0.00247 -0.02288 0.03470 -885.05876 506.33722 -846.24452 0.00326 0.00000 0.00000 0.00000 - C 0.85559 4.41728 4.43103 0.01189 0.02609 -0.00198 -511.83670 -1003.23069 735.29441 -0.00147 0.00000 0.00000 0.00000 - C -0.01739 1.76761 1.77643 0.00057 0.01869 -0.01092 -747.43947 62.56374 -232.27688 -0.00168 0.00000 0.00000 0.00000 - C 0.87774 2.68944 2.69121 -0.02992 -0.01323 -0.02385 -594.41907 354.20823 329.08631 0.00188 0.00000 0.00000 0.00000 - C 1.76958 0.00193 1.78366 -0.01381 0.00344 -0.00484 -197.19581 -631.66909 -1405.09525 0.00229 0.00000 0.00000 0.00000 - C 2.61181 0.93824 2.63915 0.03252 -0.00673 0.00338 -422.72983 38.82189 527.76511 -0.00530 0.00000 0.00000 0.00000 - C 1.73362 1.80312 3.57426 0.02656 0.01148 -0.01822 548.67849 450.66618 985.61692 -0.00032 0.00000 0.00000 0.00000 - C 2.63794 2.69231 4.43662 0.02161 -0.01771 0.02141 -147.24896 554.53928 374.29271 -0.00217 0.00000 0.00000 0.00000 - C 1.81344 1.76440 -0.00825 -0.00441 -0.00646 0.04428 51.39197 518.98501 -452.21846 0.00507 0.00000 0.00000 0.00000 - C 2.73184 2.63326 0.91003 -0.01984 0.01848 -0.01845 1317.84621 128.34934 457.27589 -0.00281 0.00000 0.00000 0.00000 - C 1.78289 3.50983 1.79980 0.02266 0.02715 -0.02062 -203.49176 732.91418 -588.25169 -0.00322 0.00000 0.00000 0.00000 - C 2.65262 4.46641 2.65506 0.01822 -0.03714 0.00114 738.62800 -578.37993 226.51235 0.00443 0.00000 0.00000 0.00000 - C 3.63273 1.76896 1.79389 -0.01709 0.00695 0.00310 108.30989 -563.39243 155.02237 -0.00085 0.00000 0.00000 0.00000 - C 4.50516 2.66593 2.73475 -0.02046 0.00060 -0.03851 83.17720 -209.77155 -565.32001 -0.00206 0.00000 0.00000 0.00000 - C 3.56574 -0.00580 0.00495 -0.00364 0.02134 -0.00495 132.26767 -32.48459 -63.68498 -0.00111 0.00000 0.00000 0.00000 - C 4.49027 0.88742 0.86840 -0.02744 -0.03000 0.03484 729.12092 -328.45679 362.22573 0.00407 0.00000 0.00000 0.00000 -16 -time= 296.000 (fs) Energy= -92.34732 (Hartree) Temperature= 450.095 (Given Temp.= 803.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05222 3.60374 3.50208 0.01100 -0.02806 0.04533 -865.03699 406.62443 -694.31773 0.00554 0.00000 0.00000 0.00000 - C 0.85102 4.40843 4.43822 0.01064 0.03782 -0.01724 -457.23377 -884.82434 718.84271 -0.00206 0.00000 0.00000 0.00000 - C -0.02476 1.76900 1.77368 0.00749 0.01378 -0.00207 -736.75585 138.68169 -274.73699 -0.00140 0.00000 0.00000 0.00000 - C 0.87064 2.69240 2.69348 -0.02425 -0.01177 -0.02993 -710.80359 295.85901 227.22280 0.00012 0.00000 0.00000 0.00000 - C 1.76706 -0.00417 1.76956 -0.01447 0.00933 0.01233 -251.75841 -610.54150 -1409.50211 0.00170 0.00000 0.00000 0.00000 - C 2.60896 0.93834 2.64451 0.02926 -0.00561 -0.00575 -284.29384 10.69033 535.65216 -0.00559 0.00000 0.00000 0.00000 - C 1.74014 1.80805 3.58326 0.01817 0.00917 -0.02194 651.80285 492.86246 899.63032 -0.00108 0.00000 0.00000 0.00000 - C 2.63738 2.69706 4.44120 0.02433 -0.02145 0.01341 -56.71901 475.55837 458.04884 -0.00111 0.00000 0.00000 0.00000 - C 1.81377 1.76926 -0.01091 0.00083 -0.01506 0.04936 32.69843 486.64358 -265.27532 0.00549 0.00000 0.00000 0.00000 - C 2.74406 2.63529 0.91379 -0.03357 0.01920 -0.02642 1221.65051 202.90380 376.21773 -0.00394 0.00000 0.00000 0.00000 - C 1.78181 3.51819 1.79313 0.02784 0.01561 -0.00933 -108.02269 836.39264 -666.62188 -0.00147 0.00000 0.00000 0.00000 - C 2.66067 4.45916 2.65735 0.00691 -0.02563 -0.00157 805.34684 -724.67750 228.55383 0.00573 0.00000 0.00000 0.00000 - C 3.63310 1.76367 1.79555 -0.01466 0.00733 0.00607 36.88477 -528.59425 165.92150 -0.00107 0.00000 0.00000 0.00000 - C 4.50514 2.66388 2.72757 -0.02052 -0.00029 -0.03714 -1.83545 -205.00834 -717.50174 -0.00095 0.00000 0.00000 0.00000 - C 3.56689 -0.00524 0.00411 0.00096 0.01839 -0.00422 115.84710 55.60804 -83.44167 -0.00341 0.00000 0.00000 0.00000 - C 4.49635 0.88294 0.87341 -0.03007 -0.02275 0.02959 608.22910 -448.17840 501.30755 0.00351 0.00000 0.00000 0.00000 -16 -time= 297.000 (fs) Energy= -92.34502 (Hartree) Temperature= 419.632 (Given Temp.= 802.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06034 3.60661 3.49707 0.01934 -0.03201 0.05330 -811.60327 287.34043 -501.34870 0.00770 0.00000 0.00000 0.00000 - C 0.84693 4.40122 4.44463 0.00902 0.04799 -0.03061 -409.10937 -720.85940 641.01674 -0.00251 0.00000 0.00000 0.00000 - C -0.03175 1.77094 1.77087 0.01392 0.00818 0.00667 -698.99314 194.07295 -280.79739 -0.00112 0.00000 0.00000 0.00000 - C 0.86260 2.69485 2.69450 -0.01712 -0.00990 -0.03452 -803.86943 244.63153 101.80173 -0.00154 0.00000 0.00000 0.00000 - C 1.76397 -0.00984 1.75610 -0.01444 0.01454 0.02839 -308.89626 -566.38454 -1345.63569 0.00110 0.00000 0.00000 0.00000 - C 2.60735 0.93822 2.64957 0.02514 -0.00426 -0.01353 -161.18662 -12.51065 506.80800 -0.00562 0.00000 0.00000 0.00000 - C 1.74734 1.81330 3.59127 0.00889 0.00545 -0.02464 720.45380 525.95728 800.76523 -0.00201 0.00000 0.00000 0.00000 - C 2.63782 2.70089 4.44629 0.02615 -0.02383 0.00444 43.96724 382.83416 508.78788 0.00031 0.00000 0.00000 0.00000 - C 1.81413 1.77346 -0.01150 0.00524 -0.02226 0.05099 35.83478 420.08418 -59.76797 0.00550 0.00000 0.00000 0.00000 - C 2.75478 2.63809 0.91643 -0.04562 0.01915 -0.03251 1072.04280 280.00349 263.83466 -0.00511 0.00000 0.00000 0.00000 - C 1.78188 3.52712 1.78615 0.03143 0.00295 0.00233 7.57083 892.75805 -698.84965 0.00044 0.00000 0.00000 0.00000 - C 2.66893 4.45093 2.65955 -0.00430 -0.01269 -0.00371 826.23408 -823.34796 219.81986 0.00679 0.00000 0.00000 0.00000 - C 3.63286 1.75873 1.79744 -0.01254 0.00747 0.00816 -23.74894 -493.46740 189.21680 -0.00128 0.00000 0.00000 0.00000 - C 4.50428 2.66183 2.71893 -0.01971 -0.00130 -0.03361 -86.22551 -204.29008 -863.72558 -0.00001 0.00000 0.00000 0.00000 - C 3.56808 -0.00394 0.00311 0.00562 0.01374 -0.00313 118.73165 130.74161 -100.14616 -0.00549 0.00000 0.00000 0.00000 - C 4.50114 0.87756 0.87959 -0.03112 -0.01320 0.02236 478.79736 -537.56366 618.22022 0.00286 0.00000 0.00000 0.00000 -16 -time= 298.000 (fs) Energy= -92.34193 (Hartree) Temperature= 376.935 (Given Temp.= 801.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06760 3.60815 3.49429 0.02683 -0.03439 0.05792 -725.77192 153.29497 -278.12163 0.00955 0.00000 0.00000 0.00000 - C 0.84324 4.39605 4.44973 0.00753 0.05599 -0.04123 -368.82656 -517.75333 509.98084 -0.00274 0.00000 0.00000 0.00000 - C -0.03811 1.77320 1.76836 0.01969 0.00233 0.01444 -636.33519 226.30449 -251.30049 -0.00089 0.00000 0.00000 0.00000 - C 0.85391 2.69687 2.69409 -0.00890 -0.00802 -0.03705 -868.27294 202.00875 -41.25707 -0.00300 0.00000 0.00000 0.00000 - C 1.76031 -0.01486 1.74392 -0.01372 0.01888 0.04210 -365.98596 -502.20622 -1218.58575 0.00043 0.00000 0.00000 0.00000 - C 2.60679 0.93792 2.65405 0.02046 -0.00291 -0.01927 -56.39507 -29.98990 447.13745 -0.00549 0.00000 0.00000 0.00000 - C 1.75486 1.81875 3.59820 -0.00062 0.00072 -0.02668 751.63463 544.41142 693.10065 -0.00298 0.00000 0.00000 0.00000 - C 2.63933 2.70371 4.45152 0.02685 -0.02471 -0.00460 151.38354 281.77655 523.13056 0.00196 0.00000 0.00000 0.00000 - C 1.81470 1.77672 -0.01000 0.00817 -0.02750 0.04918 57.16836 325.21885 150.60278 0.00496 0.00000 0.00000 0.00000 - C 2.76354 2.64165 0.91771 -0.05527 0.01785 -0.03604 876.06328 356.74070 127.84186 -0.00610 0.00000 0.00000 0.00000 - C 1.78325 3.53610 1.77930 0.03329 -0.00990 0.01346 136.97881 898.15154 -684.06380 0.00227 0.00000 0.00000 0.00000 - C 2.67695 4.44224 2.66157 -0.01464 0.00068 -0.00506 802.27005 -869.38863 202.78792 0.00762 0.00000 0.00000 0.00000 - C 3.63211 1.75415 1.79965 -0.01094 0.00751 0.00894 -75.19072 -458.96589 221.30173 -0.00148 0.00000 0.00000 0.00000 - C 4.50261 2.65975 2.70898 -0.01796 -0.00238 -0.02771 -166.74285 -208.09294 -995.71799 0.00084 0.00000 0.00000 0.00000 - C 3.56949 -0.00207 0.00199 0.01007 0.00776 -0.00180 140.99341 186.35200 -112.36288 -0.00724 0.00000 0.00000 0.00000 - C 4.50461 0.87168 0.88665 -0.03076 -0.00216 0.01368 347.02913 -587.86239 705.52582 0.00229 0.00000 0.00000 0.00000 -16 -time= 299.000 (fs) Energy= -92.33878 (Hartree) Temperature= 330.748 (Given Temp.= 800.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07371 3.60825 3.49391 0.03291 -0.03477 0.05870 -611.14605 10.70960 -37.83485 0.01101 0.00000 0.00000 0.00000 - C 0.83988 4.39321 4.45310 0.00655 0.06139 -0.04840 -335.77503 -283.97145 337.07156 -0.00282 0.00000 0.00000 0.00000 - C -0.04363 1.77555 1.76645 0.02442 -0.00316 0.02073 -551.62639 234.72480 -190.44926 -0.00069 0.00000 0.00000 0.00000 - C 0.84491 2.69855 2.69215 0.00013 -0.00644 -0.03712 -900.15566 167.86777 -193.85040 -0.00426 0.00000 0.00000 0.00000 - C 1.75610 -0.01907 1.73354 -0.01220 0.02231 0.05241 -420.53156 -421.52642 -1038.29345 -0.00018 0.00000 0.00000 0.00000 - C 2.60707 0.93750 2.65770 0.01552 -0.00194 -0.02253 28.24551 -41.76450 365.13358 -0.00528 0.00000 0.00000 0.00000 - C 1.76231 1.82419 3.60399 -0.00981 -0.00443 -0.02831 744.90135 544.43730 579.18892 -0.00380 0.00000 0.00000 0.00000 - C 2.64194 2.70549 4.45653 0.02621 -0.02402 -0.01297 261.22653 178.38718 501.17377 0.00360 0.00000 0.00000 0.00000 - C 1.81560 1.77882 -0.00647 0.00928 -0.03043 0.04409 90.53089 210.10045 352.46412 0.00388 0.00000 0.00000 0.00000 - C 2.76997 2.64594 0.91749 -0.06220 0.01517 -0.03663 643.31133 428.43440 -21.55535 -0.00680 0.00000 0.00000 0.00000 - C 1.78599 3.54462 1.77306 0.03319 -0.02206 0.02332 273.44496 852.42851 -624.82302 0.00386 0.00000 0.00000 0.00000 - C 2.68433 4.43362 2.66338 -0.02343 0.01347 -0.00543 737.41573 -861.68022 180.71941 0.00814 0.00000 0.00000 0.00000 - C 3.63091 1.74989 1.80222 -0.01008 0.00770 0.00806 -119.90213 -425.39033 256.86210 -0.00162 0.00000 0.00000 0.00000 - C 4.50021 2.65759 2.69793 -0.01526 -0.00345 -0.01946 -239.89338 -216.69857 -1104.50697 0.00161 0.00000 0.00000 0.00000 - C 3.57131 0.00010 0.00080 0.01410 0.00100 -0.00046 181.71242 217.36897 -119.24800 -0.00852 0.00000 0.00000 0.00000 - C 4.50679 0.86575 0.89423 -0.02920 0.00936 0.00430 218.24149 -593.42748 757.94785 0.00188 0.00000 0.00000 0.00000 -16 -time= 300.000 (fs) Energy= -92.33629 (Hartree) Temperature= 290.606 (Given Temp.= 799.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07844 3.60693 3.49595 0.03708 -0.03284 0.05533 -473.32401 -132.76142 204.49830 0.01202 0.00000 0.00000 0.00000 - C 0.83681 4.39291 4.45446 0.00641 0.06375 -0.05165 -307.64964 -29.54710 136.11289 -0.00291 0.00000 0.00000 0.00000 - C -0.04812 1.77776 1.76541 0.02799 -0.00796 0.02499 -449.02018 220.97026 -104.32681 -0.00052 0.00000 0.00000 0.00000 - C 0.83595 2.69996 2.68869 0.00958 -0.00533 -0.03462 -896.68039 140.80258 -346.50404 -0.00538 0.00000 0.00000 0.00000 - C 1.75141 -0.02235 1.72535 -0.00979 0.02487 0.05871 -469.52468 -327.94554 -818.59779 -0.00070 0.00000 0.00000 0.00000 - C 2.60799 0.93701 2.66041 0.01059 -0.00162 -0.02315 92.19342 -49.55933 270.83351 -0.00505 0.00000 0.00000 0.00000 - C 1.76933 1.82944 3.60859 -0.01818 -0.00956 -0.02976 701.92002 524.41135 460.34181 -0.00431 0.00000 0.00000 0.00000 - C 2.64563 2.70628 4.46099 0.02404 -0.02182 -0.01990 368.51087 78.72151 445.88427 0.00505 0.00000 0.00000 0.00000 - C 1.81689 1.77966 -0.00114 0.00847 -0.03103 0.03615 128.49584 83.86948 533.21295 0.00238 0.00000 0.00000 0.00000 - C 2.77382 2.65083 0.91577 -0.06605 0.01093 -0.03416 384.39863 489.71073 -172.74254 -0.00717 0.00000 0.00000 0.00000 - C 1.79008 3.55221 1.76779 0.03093 -0.03260 0.03106 409.50563 758.62562 -526.56515 0.00519 0.00000 0.00000 0.00000 - C 2.69071 4.42559 2.66496 -0.03010 0.02477 -0.00461 638.23280 -803.11962 157.62572 0.00832 0.00000 0.00000 0.00000 - C 3.62930 1.74597 1.80511 -0.01004 0.00816 0.00543 -161.14639 -392.13037 289.21063 -0.00165 0.00000 0.00000 0.00000 - C 4.49719 2.65529 2.68612 -0.01170 -0.00435 -0.00922 -302.13677 -230.13140 -1181.26051 0.00232 0.00000 0.00000 0.00000 - C 3.57370 0.00231 -0.00041 0.01728 -0.00598 0.00067 239.25506 220.84182 -120.84444 -0.00926 0.00000 0.00000 0.00000 - C 4.50776 0.86022 0.90196 -0.02640 0.02027 -0.00500 96.96978 -552.75857 773.12121 0.00167 0.00000 0.00000 0.00000 -16 -time= 301.000 (fs) Energy= -92.33491 (Hartree) Temperature= 264.131 (Given Temp.= 798.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08164 3.60424 3.50028 0.03908 -0.02858 0.04795 -319.68544 -268.28265 432.92681 0.01256 0.00000 0.00000 0.00000 - C 0.83400 4.39525 4.45368 0.00722 0.06282 -0.05078 -280.89776 234.03102 -77.51672 -0.00308 0.00000 0.00000 0.00000 - C -0.05145 1.77964 1.76540 0.03016 -0.01161 0.02678 -332.96960 187.97151 -1.03620 -0.00035 0.00000 0.00000 0.00000 - C 0.82738 2.70114 2.68379 0.01915 -0.00483 -0.02955 -856.30564 118.74207 -489.33405 -0.00642 0.00000 0.00000 0.00000 - C 1.74631 -0.02460 1.71960 -0.00645 0.02669 0.06070 -509.60150 -224.77280 -575.31268 -0.00113 0.00000 0.00000 0.00000 - C 2.60935 0.93645 2.66215 0.00586 -0.00217 -0.02120 135.84736 -56.11718 174.87136 -0.00484 0.00000 0.00000 0.00000 - C 1.77559 1.83428 3.61196 -0.02531 -0.01426 -0.03106 626.14313 484.50386 336.86551 -0.00445 0.00000 0.00000 0.00000 - C 2.65030 2.70616 4.46462 0.02038 -0.01837 -0.02493 467.48290 -11.43355 363.18960 0.00625 0.00000 0.00000 0.00000 - C 1.81852 1.77921 0.00568 0.00593 -0.02947 0.02572 163.36158 -44.37781 682.04379 0.00062 0.00000 0.00000 0.00000 - C 2.77493 2.65618 0.91263 -0.06682 0.00519 -0.02858 111.05239 534.53822 -313.82977 -0.00722 0.00000 0.00000 0.00000 - C 1.79545 3.55844 1.76381 0.02635 -0.04073 0.03609 536.94965 623.30906 -397.79633 0.00624 0.00000 0.00000 0.00000 - C 2.69584 4.41859 2.66634 -0.03414 0.03376 -0.00255 513.22781 -699.94528 138.35482 0.00821 0.00000 0.00000 0.00000 - C 3.62728 1.74239 1.80823 -0.01074 0.00897 0.00112 -202.52054 -357.96557 311.31901 -0.00154 0.00000 0.00000 0.00000 - C 4.49369 2.65281 2.67394 -0.00747 -0.00488 0.00250 -350.22967 -247.83104 -1218.38073 0.00304 0.00000 0.00000 0.00000 - C 3.57680 0.00427 -0.00159 0.01936 -0.01253 0.00141 310.40163 196.02623 -118.04077 -0.00949 0.00000 0.00000 0.00000 - C 4.50764 0.85554 0.90948 -0.02244 0.02961 -0.01347 -12.25627 -468.39610 751.67634 0.00160 0.00000 0.00000 0.00000 -16 -time= 302.000 (fs) Energy= -92.33473 (Hartree) Temperature= 254.838 (Given Temp.= 797.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08322 3.60038 3.50660 0.03894 -0.02218 0.03690 -158.54941 -386.89967 632.00717 0.01265 0.00000 0.00000 0.00000 - C 0.83148 4.40020 4.45081 0.00889 0.05854 -0.04579 -251.52955 494.47348 -287.79295 -0.00337 0.00000 0.00000 0.00000 - C -0.05353 1.78104 1.76650 0.03080 -0.01385 0.02602 -208.73468 140.32597 109.75752 -0.00013 0.00000 0.00000 0.00000 - C 0.81960 2.70213 2.67767 0.02854 -0.00484 -0.02225 -778.49862 99.03689 -612.46962 -0.00740 0.00000 0.00000 0.00000 - C 1.74094 -0.02575 1.71635 -0.00223 0.02786 0.05862 -537.14283 -114.61148 -325.11248 -0.00155 0.00000 0.00000 0.00000 - C 2.61095 0.93579 2.66303 0.00145 -0.00358 -0.01703 160.30095 -65.08180 87.40328 -0.00462 0.00000 0.00000 0.00000 - C 1.78081 1.83855 3.61405 -0.03094 -0.01821 -0.03218 522.42631 426.40599 208.87085 -0.00425 0.00000 0.00000 0.00000 - C 2.65583 2.70529 4.46723 0.01542 -0.01404 -0.02777 552.54935 -87.38555 260.57637 0.00718 0.00000 0.00000 0.00000 - C 1.82040 1.77755 0.01357 0.00194 -0.02604 0.01349 188.11823 -166.29589 789.53424 -0.00125 0.00000 0.00000 0.00000 - C 2.77328 2.66175 0.90830 -0.06460 -0.00174 -0.02028 -165.28516 556.99499 -432.66146 -0.00688 0.00000 0.00000 0.00000 - C 1.80192 3.56300 1.76132 0.01938 -0.04578 0.03812 646.83852 455.89903 -249.16864 0.00694 0.00000 0.00000 0.00000 - C 2.69957 4.41298 2.66762 -0.03532 0.03987 0.00071 372.76244 -561.28807 128.01008 0.00784 0.00000 0.00000 0.00000 - C 3.62480 1.73918 1.81139 -0.01200 0.01014 -0.00454 -247.33445 -321.31904 316.40989 -0.00127 0.00000 0.00000 0.00000 - C 4.48987 2.65012 2.66184 -0.00292 -0.00489 0.01495 -381.74193 -268.31283 -1210.07735 0.00380 0.00000 0.00000 0.00000 - C 3.58071 0.00572 -0.00272 0.02008 -0.01812 0.00170 390.96955 144.59560 -112.43316 -0.00930 0.00000 0.00000 0.00000 - C 4.50659 0.85207 0.91645 -0.01737 0.03659 -0.02051 -105.14874 -346.53760 697.14626 0.00162 0.00000 0.00000 0.00000 -16 -time= 303.000 (fs) Energy= -92.33547 (Hartree) Temperature= 261.377 (Given Temp.= 796.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08320 3.59557 3.51448 0.03687 -0.01396 0.02296 2.09440 -480.35378 787.51020 0.01235 0.00000 0.00000 0.00000 - C 0.82932 4.40759 4.44602 0.01109 0.05103 -0.03710 -215.76368 739.17636 -478.77948 -0.00373 0.00000 0.00000 0.00000 - C -0.05435 1.78188 1.76868 0.02995 -0.01451 0.02272 -82.01836 83.62091 217.98406 0.00019 0.00000 0.00000 0.00000 - C 0.81296 2.70293 2.67060 0.03735 -0.00534 -0.01307 -663.55000 79.46414 -707.27940 -0.00829 0.00000 0.00000 0.00000 - C 1.73546 -0.02574 1.71551 0.00273 0.02855 0.05293 -548.68368 0.40487 -83.66334 -0.00202 0.00000 0.00000 0.00000 - C 2.61262 0.93499 2.66320 -0.00255 -0.00576 -0.01121 166.98082 -80.13625 17.15843 -0.00436 0.00000 0.00000 0.00000 - C 1.78478 1.84207 3.61481 -0.03488 -0.02129 -0.03306 396.43966 352.81932 76.39586 -0.00379 0.00000 0.00000 0.00000 - C 2.66201 2.70383 4.46869 0.00945 -0.00932 -0.02840 618.74528 -145.84999 146.56107 0.00784 0.00000 0.00000 0.00000 - C 1.82237 1.77480 0.02206 -0.00298 -0.02105 0.00009 196.92089 -274.80205 848.73086 -0.00310 0.00000 0.00000 0.00000 - C 2.76894 2.66727 0.90312 -0.05966 -0.00954 -0.00990 -433.64666 552.21851 -518.54440 -0.00613 0.00000 0.00000 0.00000 - C 1.80922 3.56568 1.76040 0.01027 -0.04740 0.03713 729.86100 268.20500 -92.33743 0.00722 0.00000 0.00000 0.00000 - C 2.70185 4.40899 2.66893 -0.03357 0.04280 0.00494 227.97168 -398.41945 131.46907 0.00725 0.00000 0.00000 0.00000 - C 3.62182 1.73637 1.81438 -0.01360 0.01151 -0.01102 -298.11216 -280.59161 298.88936 -0.00087 0.00000 0.00000 0.00000 - C 4.48591 2.64723 2.65030 0.00171 -0.00430 0.02741 -395.45940 -289.63360 -1153.28432 0.00461 0.00000 0.00000 0.00000 - C 3.58547 0.00642 -0.00378 0.01930 -0.02230 0.00158 475.78749 70.21905 -105.88762 -0.00878 0.00000 0.00000 0.00000 - C 4.50481 0.85011 0.92260 -0.01136 0.04069 -0.02583 -177.56727 -196.34143 615.07707 0.00160 0.00000 0.00000 0.00000 -16 -time= 304.000 (fs) Energy= -92.33661 (Hartree) Temperature= 278.374 (Given Temp.= 795.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08165 3.59016 3.52336 0.03315 -0.00470 0.00724 155.02195 -541.48985 888.08003 0.01172 0.00000 0.00000 0.00000 - C 0.82761 4.41715 4.43966 0.01350 0.04058 -0.02519 -171.26356 955.94227 -635.97802 -0.00410 0.00000 0.00000 0.00000 - C -0.05394 1.78212 1.77181 0.02760 -0.01356 0.01716 41.64926 24.06136 313.65285 0.00065 0.00000 0.00000 0.00000 - C 0.80783 2.70351 2.66293 0.04528 -0.00618 -0.00264 -513.12047 57.90758 -766.33996 -0.00902 0.00000 0.00000 0.00000 - C 1.73004 -0.02455 1.71686 0.00819 0.02872 0.04437 -541.11330 118.90509 135.28824 -0.00253 0.00000 0.00000 0.00000 - C 2.61420 0.93395 2.66291 -0.00605 -0.00847 -0.00441 157.50255 -104.53371 -29.27868 -0.00403 0.00000 0.00000 0.00000 - C 1.78732 1.84474 3.61421 -0.03700 -0.02329 -0.03347 254.41194 266.94755 -60.27458 -0.00316 0.00000 0.00000 0.00000 - C 2.66863 2.70198 4.46899 0.00279 -0.00463 -0.02701 662.10520 -185.47216 29.70402 0.00825 0.00000 0.00000 0.00000 - C 1.82423 1.77116 0.03061 -0.00837 -0.01491 -0.01385 185.85634 -363.92673 854.80934 -0.00478 0.00000 0.00000 0.00000 - C 2.76210 2.67244 0.89749 -0.05228 -0.01756 0.00177 -684.12827 516.43500 -563.16771 -0.00500 0.00000 0.00000 0.00000 - C 1.81699 3.56642 1.76101 -0.00062 -0.04555 0.03354 777.38819 73.42391 61.02245 0.00708 0.00000 0.00000 0.00000 - C 2.70275 4.40676 2.67046 -0.02916 0.04245 0.00968 90.23866 -223.53083 152.81209 0.00651 0.00000 0.00000 0.00000 - C 3.61826 1.73402 1.81693 -0.01539 0.01299 -0.01770 -356.58578 -234.67808 255.13843 -0.00037 0.00000 0.00000 0.00000 - C 4.48200 2.64413 2.63983 0.00607 -0.00310 0.03899 -391.07731 -309.40225 -1047.44954 0.00538 0.00000 0.00000 0.00000 - C 3.59106 0.00620 -0.00478 0.01706 -0.02480 0.00114 559.04418 -21.76387 -100.08386 -0.00807 0.00000 0.00000 0.00000 - C 4.50255 0.84982 0.92772 -0.00475 0.04175 -0.02938 -225.92958 -28.82529 512.06491 0.00146 0.00000 0.00000 0.00000 -16 -time= 305.000 (fs) Energy= -92.33763 (Hartree) Temperature= 298.728 (Given Temp.= 794.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07871 3.58450 3.53262 0.02818 0.00486 -0.00900 294.14436 -565.96340 926.32316 0.01087 0.00000 0.00000 0.00000 - C 0.82644 4.42848 4.43219 0.01571 0.02781 -0.01103 -116.79224 1133.44903 -746.57272 -0.00455 0.00000 0.00000 0.00000 - C -0.05237 1.78180 1.77569 0.02400 -0.01107 0.00992 156.68244 -31.97101 387.78444 0.00132 0.00000 0.00000 0.00000 - C 0.80453 2.70384 2.65509 0.05185 -0.00729 0.00829 -329.82537 32.81904 -784.49513 -0.00957 0.00000 0.00000 0.00000 - C 1.72492 -0.02216 1.72007 0.01390 0.02839 0.03392 -512.12010 239.38887 320.79279 -0.00299 0.00000 0.00000 0.00000 - C 2.61554 0.93254 2.66243 -0.00898 -0.01136 0.00257 133.84354 -140.60927 -47.92962 -0.00359 0.00000 0.00000 0.00000 - C 1.78835 1.84647 3.61221 -0.03732 -0.02429 -0.03316 103.06397 172.73322 -199.90642 -0.00242 0.00000 0.00000 0.00000 - C 2.67543 2.69991 4.46817 -0.00407 -0.00040 -0.02403 679.84603 -206.34992 -82.27458 0.00841 0.00000 0.00000 0.00000 - C 1.82576 1.76687 0.03866 -0.01367 -0.00796 -0.02752 152.82398 -429.17461 805.15785 -0.00612 0.00000 0.00000 0.00000 - C 2.75302 2.67692 0.89187 -0.04288 -0.02521 0.01356 -907.66149 448.33657 -561.10492 -0.00362 0.00000 0.00000 0.00000 - C 1.82481 3.56527 1.76302 -0.01249 -0.04041 0.02805 782.02630 -115.02628 200.83253 0.00653 0.00000 0.00000 0.00000 - C 2.70245 4.40626 2.67241 -0.02252 0.03902 0.01441 -30.03477 -49.19822 194.39392 0.00561 0.00000 0.00000 0.00000 - C 3.61402 1.73220 1.81877 -0.01706 0.01438 -0.02392 -423.81593 -182.84500 183.91922 0.00017 0.00000 0.00000 0.00000 - C 4.47831 2.64088 2.63088 0.00985 -0.00148 0.04887 -369.50596 -325.07186 -895.29646 0.00602 0.00000 0.00000 0.00000 - C 3.59741 0.00495 -0.00574 0.01348 -0.02540 0.00066 635.08594 -124.92247 -96.35097 -0.00727 0.00000 0.00000 0.00000 - C 4.50007 0.85127 0.93167 0.00199 0.03997 -0.03132 -247.76069 144.40531 394.72691 0.00119 0.00000 0.00000 0.00000 -16 -time= 306.000 (fs) Energy= -92.33820 (Hartree) Temperature= 316.590 (Given Temp.= 793.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07456 3.57898 3.54162 0.02236 0.01382 -0.02426 414.77854 -552.23169 899.65043 0.00979 0.00000 0.00000 0.00000 - C 0.82592 4.44111 4.42418 0.01727 0.01352 0.00431 -52.83808 1262.44679 -801.24322 -0.00505 0.00000 0.00000 0.00000 - C -0.04979 1.78102 1.78003 0.01940 -0.00723 0.00164 258.33234 -78.26050 433.49162 0.00219 0.00000 0.00000 0.00000 - C 0.80335 2.70387 2.64750 0.05673 -0.00845 0.01902 -118.03115 3.00756 -759.27225 -0.00982 0.00000 0.00000 0.00000 - C 1.72032 -0.01856 1.72473 0.01947 0.02739 0.02266 -460.27981 360.35258 465.51799 -0.00333 0.00000 0.00000 0.00000 - C 2.61652 0.93065 2.66205 -0.01121 -0.01407 0.00899 98.08481 -189.37418 -37.87710 -0.00298 0.00000 0.00000 0.00000 - C 1.78784 1.84721 3.60881 -0.03575 -0.02419 -0.03205 -50.91004 73.84208 -340.23049 -0.00160 0.00000 0.00000 0.00000 - C 2.68214 2.69781 4.46634 -0.01079 0.00308 -0.01993 670.86311 -210.31411 -183.22423 0.00834 0.00000 0.00000 0.00000 - C 1.82674 1.76220 0.04566 -0.01842 -0.00047 -0.04021 97.77036 -467.16867 700.04765 -0.00694 0.00000 0.00000 0.00000 - C 2.74206 2.68041 0.88676 -0.03184 -0.03185 0.02437 -1096.60258 348.84512 -511.31785 -0.00214 0.00000 0.00000 0.00000 - C 1.83220 3.56243 1.76621 -0.02448 -0.03249 0.02153 739.22162 -284.32020 319.76431 0.00558 0.00000 0.00000 0.00000 - C 2.70121 4.40739 2.67497 -0.01433 0.03289 0.01847 -124.02697 112.61757 256.54553 0.00453 0.00000 0.00000 0.00000 - C 3.60902 1.73095 1.81963 -0.01849 0.01563 -0.02899 -499.72762 -125.07592 86.51192 0.00071 0.00000 0.00000 0.00000 - C 4.47498 2.63753 2.62385 0.01289 0.00047 0.05629 -332.83774 -334.89104 -702.58123 0.00639 0.00000 0.00000 0.00000 - C 3.60440 0.00263 -0.00669 0.00883 -0.02420 0.00049 698.56708 -231.90213 -94.81056 -0.00650 0.00000 0.00000 0.00000 - C 4.49765 0.85439 0.93436 0.00814 0.03565 -0.03192 -242.36386 312.42674 269.02746 0.00083 0.00000 0.00000 0.00000 -16 -time= 307.000 (fs) Energy= -92.33829 (Hartree) Temperature= 329.652 (Given Temp.= 792.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06942 3.57395 3.54973 0.01599 0.02130 -0.03714 513.72590 -502.28593 811.12811 0.00835 0.00000 0.00000 0.00000 - C 0.82610 4.45447 4.41623 0.01793 -0.00145 0.01956 18.37480 1336.53550 -794.60713 -0.00548 0.00000 0.00000 0.00000 - C -0.04636 1.77992 1.78449 0.01414 -0.00236 -0.00683 342.79792 -109.31772 446.27828 0.00318 0.00000 0.00000 0.00000 - C 0.80452 2.70355 2.64059 0.05943 -0.00970 0.02864 116.58680 -31.99495 -690.83398 -0.00965 0.00000 0.00000 0.00000 - C 1.71646 -0.01376 1.73039 0.02463 0.02549 0.01151 -385.60585 479.54775 566.28289 -0.00353 0.00000 0.00000 0.00000 - C 2.61705 0.92814 2.66204 -0.01254 -0.01627 0.01422 52.84895 -250.46425 -1.06893 -0.00218 0.00000 0.00000 0.00000 - C 1.78584 1.84695 3.60402 -0.03238 -0.02312 -0.02993 -200.39334 -25.70869 -478.55857 -0.00073 0.00000 0.00000 0.00000 - C 2.68850 2.69581 4.46365 -0.01702 0.00579 -0.01520 635.37223 -200.29477 -268.89221 0.00806 0.00000 0.00000 0.00000 - C 1.82696 1.75744 0.05108 -0.02233 0.00722 -0.05119 22.49062 -475.55310 542.32349 -0.00717 0.00000 0.00000 0.00000 - C 2.72961 2.68262 0.88259 -0.01957 -0.03692 0.03305 -1244.46401 221.24537 -417.13319 -0.00067 0.00000 0.00000 0.00000 - C 1.83868 3.55819 1.77035 -0.03556 -0.02239 0.01482 647.69889 -423.43206 413.76645 0.00435 0.00000 0.00000 0.00000 - C 2.69936 4.40990 2.67834 -0.00533 0.02458 0.02119 -185.36392 251.27426 336.92892 0.00324 0.00000 0.00000 0.00000 - C 3.60319 1.73033 1.81930 -0.01949 0.01660 -0.03235 -583.63393 -61.62308 -33.07117 0.00118 0.00000 0.00000 0.00000 - C 4.47214 2.63416 2.61907 0.01508 0.00256 0.06064 -283.78886 -337.51406 -478.14365 0.00641 0.00000 0.00000 0.00000 - C 3.61185 -0.00073 -0.00763 0.00352 -0.02128 0.00088 745.15973 -335.79178 -94.18708 -0.00580 0.00000 0.00000 0.00000 - C 4.49553 0.85904 0.93575 0.01318 0.02933 -0.03156 -211.80591 465.37749 139.78776 0.00043 0.00000 0.00000 0.00000 -16 -time= 308.000 (fs) Energy= -92.33822 (Hartree) Temperature= 339.915 (Given Temp.= 791.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06354 3.56974 3.55642 0.00939 0.02675 -0.04642 588.81015 -421.49546 669.44419 0.00648 0.00000 0.00000 0.00000 - C 0.82703 4.46799 4.40897 0.01762 -0.01614 0.03340 93.49623 1352.37527 -726.05472 -0.00563 0.00000 0.00000 0.00000 - C -0.04228 1.77871 1.78874 0.00871 0.00316 -0.01470 407.37801 -120.78779 424.97328 0.00423 0.00000 0.00000 0.00000 - C 0.80818 2.70282 2.63476 0.05962 -0.01085 0.03663 366.27847 -72.76489 -582.74942 -0.00901 0.00000 0.00000 0.00000 - C 1.71357 -0.00782 1.73662 0.02899 0.02257 0.00130 -289.12682 593.76913 623.36952 -0.00357 0.00000 0.00000 0.00000 - C 2.61706 0.92492 2.66262 -0.01283 -0.01761 0.01765 1.53841 -322.17229 58.09073 -0.00125 0.00000 0.00000 0.00000 - C 1.78245 1.84573 3.59791 -0.02727 -0.02117 -0.02672 -338.52570 -122.32642 -611.18718 0.00018 0.00000 0.00000 0.00000 - C 2.69424 2.69402 4.46028 -0.02254 0.00765 -0.01034 574.85388 -179.26059 -336.71797 0.00757 0.00000 0.00000 0.00000 - C 1.82626 1.75291 0.05446 -0.02518 0.01483 -0.05968 -70.12647 -453.04241 337.68432 -0.00687 0.00000 0.00000 0.00000 - C 2.71615 2.68333 0.87973 -0.00658 -0.03997 0.03885 -1346.19195 71.10868 -286.22878 0.00064 0.00000 0.00000 0.00000 - C 1.84378 3.55296 1.77517 -0.04472 -0.01091 0.00866 510.09019 -523.49212 482.20038 0.00299 0.00000 0.00000 0.00000 - C 2.69725 4.41348 2.68265 0.00372 0.01473 0.02202 -210.51695 357.96082 430.65022 0.00174 0.00000 0.00000 0.00000 - C 3.59644 1.73040 1.81762 -0.01994 0.01713 -0.03362 -674.27720 6.71632 -168.54329 0.00153 0.00000 0.00000 0.00000 - C 4.46989 2.63084 2.61674 0.01629 0.00462 0.06137 -225.47404 -332.16403 -233.25179 0.00615 0.00000 0.00000 0.00000 - C 3.61957 -0.00502 -0.00855 -0.00214 -0.01694 0.00214 772.01791 -429.78614 -92.13145 -0.00520 0.00000 0.00000 0.00000 - C 4.49393 0.86500 0.93586 0.01646 0.02158 -0.03042 -160.22413 595.36190 10.45198 0.00003 0.00000 0.00000 0.00000 -16 -time= 309.000 (fs) Energy= -92.33842 (Hartree) Temperature= 352.633 (Given Temp.= 790.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05715 3.56656 3.56130 0.00291 0.02972 -0.05141 638.95651 -317.49291 488.08261 0.00426 0.00000 0.00000 0.00000 - C 0.82872 4.48110 4.40297 0.01644 -0.02979 0.04487 168.87460 1310.15408 -600.13672 -0.00547 0.00000 0.00000 0.00000 - C -0.03777 1.77762 1.79245 0.00344 0.00890 -0.02123 451.34112 -109.69163 371.46629 0.00521 0.00000 0.00000 0.00000 - C 0.81440 2.70163 2.63035 0.05694 -0.01183 0.04231 621.93338 -119.23913 -440.70215 -0.00786 0.00000 0.00000 0.00000 - C 1.71184 -0.00083 1.74302 0.03227 0.01839 -0.00729 -173.39197 699.03828 640.26836 -0.00350 0.00000 0.00000 0.00000 - C 2.61654 0.92091 2.66395 -0.01195 -0.01777 0.01890 -51.86604 -401.46313 132.78782 -0.00026 0.00000 0.00000 0.00000 - C 1.77787 1.84360 3.59057 -0.02055 -0.01857 -0.02235 -458.46521 -212.76236 -733.98613 0.00107 0.00000 0.00000 0.00000 - C 2.69916 2.69251 4.45642 -0.02713 0.00884 -0.00570 491.50459 -150.50346 -386.10628 0.00690 0.00000 0.00000 0.00000 - C 1.82450 1.74892 0.05541 -0.02683 0.02194 -0.06493 -176.38639 -399.38806 94.86846 -0.00607 0.00000 0.00000 0.00000 - C 2.70217 2.68239 0.87843 0.00640 -0.04071 0.04124 -1398.38839 -94.21586 -129.44783 0.00159 0.00000 0.00000 0.00000 - C 1.84711 3.54717 1.78045 -0.05112 0.00114 0.00351 332.99289 -578.52712 527.21134 0.00164 0.00000 0.00000 0.00000 - C 2.69526 4.41774 2.68795 0.01215 0.00414 0.02056 -198.77683 426.19469 530.43188 0.00010 0.00000 0.00000 0.00000 - C 3.58874 1.73118 1.81450 -0.01964 0.01713 -0.03255 -769.83536 78.46393 -311.97284 0.00173 0.00000 0.00000 0.00000 - C 4.46827 2.62765 2.61692 0.01649 0.00655 0.05828 -161.55087 -318.86206 18.49423 0.00563 0.00000 0.00000 0.00000 - C 3.62735 -0.01011 -0.00940 -0.00785 -0.01147 0.00439 777.46572 -508.24115 -84.92662 -0.00468 0.00000 0.00000 0.00000 - C 4.49299 0.87196 0.93470 0.01767 0.01296 -0.02868 -94.40775 696.53587 -116.33245 -0.00029 0.00000 0.00000 0.00000 -16 -time= 310.000 (fs) Energy= -92.33926 (Hartree) Temperature= 373.754 (Given Temp.= 789.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05050 3.56456 3.56414 -0.00303 0.03011 -0.05185 664.34947 -199.75726 283.39974 0.00184 0.00000 0.00000 0.00000 - C 0.83113 4.49322 4.39872 0.01444 -0.04163 0.05309 241.10068 1212.79217 -425.04387 -0.00510 0.00000 0.00000 0.00000 - C -0.03302 1.77687 1.79536 -0.00132 0.01434 -0.02579 475.11222 -74.65864 290.45112 0.00604 0.00000 0.00000 0.00000 - C 0.82313 2.69992 2.62762 0.05116 -0.01248 0.04532 872.68802 -171.00132 -273.01817 -0.00622 0.00000 0.00000 0.00000 - C 1.71142 0.00707 1.74925 0.03424 0.01284 -0.01395 -42.07355 790.34632 623.01985 -0.00334 0.00000 0.00000 0.00000 - C 2.61552 0.91607 2.66609 -0.00991 -0.01653 0.01778 -102.74618 -483.85141 214.47547 0.00070 0.00000 0.00000 0.00000 - C 1.77233 1.84066 3.58215 -0.01235 -0.01555 -0.01676 -553.65952 -294.60382 -842.44554 0.00187 0.00000 0.00000 0.00000 - C 2.70304 2.69135 4.45224 -0.03068 0.00950 -0.00159 388.37287 -116.55200 -417.83290 0.00608 0.00000 0.00000 0.00000 - C 1.82158 1.74576 0.05367 -0.02722 0.02816 -0.06623 -291.98170 -315.84287 -174.36929 -0.00487 0.00000 0.00000 0.00000 - C 2.68816 2.67973 0.87884 0.01855 -0.03904 0.04007 -1400.34333 -266.10427 40.19140 0.00207 0.00000 0.00000 0.00000 - C 1.84838 3.54132 1.78597 -0.05416 0.01296 -0.00046 126.42022 -585.58120 552.75675 0.00046 0.00000 0.00000 0.00000 - C 2.69374 4.42227 2.69422 0.01934 -0.00641 0.01667 -152.04263 452.39467 627.24398 -0.00161 0.00000 0.00000 0.00000 - C 3.58007 1.73270 1.80995 -0.01840 0.01638 -0.02909 -867.61490 151.75422 -454.35098 0.00180 0.00000 0.00000 0.00000 - C 4.46731 2.62467 2.61954 0.01567 0.00838 0.05136 -95.90616 -297.93397 262.33448 0.00496 0.00000 0.00000 0.00000 - C 3.63495 -0.01577 -0.01008 -0.01324 -0.00525 0.00763 760.77191 -566.50717 -68.31293 -0.00416 0.00000 0.00000 0.00000 - C 4.49276 0.87961 0.93231 0.01657 0.00397 -0.02639 -22.44744 765.10656 -238.49912 -0.00052 0.00000 0.00000 0.00000 -16 -time= 311.000 (fs) Energy= -92.34082 (Hartree) Temperature= 407.122 (Given Temp.= 788.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04384 3.56378 3.56487 -0.00803 0.02794 -0.04788 666.78515 -78.33115 73.04090 -0.00058 0.00000 0.00000 0.00000 - C 0.83420 4.50389 4.39660 0.01194 -0.05108 0.05745 307.03009 1066.19842 -212.61967 -0.00454 0.00000 0.00000 0.00000 - C -0.02822 1.77671 1.79725 -0.00524 0.01899 -0.02808 480.40873 -16.31018 189.22583 0.00659 0.00000 0.00000 0.00000 - C 0.83419 2.69765 2.62673 0.04214 -0.01252 0.04542 1106.44303 -226.99387 -89.65342 -0.00415 0.00000 0.00000 0.00000 - C 1.71242 0.01569 1.75504 0.03472 0.00588 -0.01853 100.23015 861.97784 578.82551 -0.00313 0.00000 0.00000 0.00000 - C 2.61405 0.91043 2.66903 -0.00684 -0.01373 0.01430 -146.42942 -563.85045 293.72227 0.00153 0.00000 0.00000 0.00000 - C 1.76615 1.83699 3.57283 -0.00292 -0.01238 -0.00993 -617.73929 -366.22882 -931.51402 0.00252 0.00000 0.00000 0.00000 - C 2.70573 2.69055 4.44790 -0.03300 0.00978 0.00181 268.95413 -79.38341 -433.86317 0.00513 0.00000 0.00000 0.00000 - C 1.81745 1.74371 0.04911 -0.02634 0.03294 -0.06314 -412.30353 -205.16843 -455.19425 -0.00339 0.00000 0.00000 0.00000 - C 2.67462 2.67538 0.88092 0.02897 -0.03492 0.03553 -1354.34150 -435.28769 208.70810 0.00209 0.00000 0.00000 0.00000 - C 1.84741 3.53587 1.79161 -0.05341 0.02369 -0.00331 -97.08832 -544.56440 563.37947 -0.00045 0.00000 0.00000 0.00000 - C 2.69300 4.42663 2.70134 0.02487 -0.01612 0.01046 -74.52448 435.88554 711.17849 -0.00334 0.00000 0.00000 0.00000 - C 3.57043 1.73494 1.80409 -0.01595 0.01474 -0.02339 -964.08478 223.76114 -586.21368 0.00174 0.00000 0.00000 0.00000 - C 4.46699 2.62197 2.62438 0.01380 0.01020 0.04091 -32.44627 -269.55837 483.08840 0.00424 0.00000 0.00000 0.00000 - C 3.64218 -0.02178 -0.01046 -0.01819 0.00137 0.01159 722.69095 -601.22482 -37.91823 -0.00356 0.00000 0.00000 0.00000 - C 4.49322 0.88760 0.92877 0.01324 -0.00481 -0.02351 46.41537 799.07864 -354.19253 -0.00069 0.00000 0.00000 0.00000 -16 -time= 312.000 (fs) Energy= -92.34282 (Hartree) Temperature= 452.192 (Given Temp.= 787.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03734 3.56415 3.56361 -0.01173 0.02359 -0.03996 649.55867 36.70380 -125.48741 -0.00295 0.00000 0.00000 0.00000 - C 0.83785 4.51267 4.39682 0.00912 -0.05762 0.05761 364.58527 878.50832 22.68630 -0.00379 0.00000 0.00000 0.00000 - C -0.02351 1.77734 1.79801 -0.00820 0.02234 -0.02794 470.29897 62.78746 76.41126 0.00685 0.00000 0.00000 0.00000 - C 0.84729 2.69480 2.62771 0.02990 -0.01160 0.04254 1309.95053 -284.93985 98.30790 -0.00177 0.00000 0.00000 0.00000 - C 1.71490 0.02477 1.76020 0.03363 -0.00239 -0.02107 248.06967 907.69351 515.51778 -0.00300 0.00000 0.00000 0.00000 - C 2.61227 0.90408 2.67264 -0.00285 -0.00934 0.00864 -178.56326 -635.11807 360.83972 0.00226 0.00000 0.00000 0.00000 - C 1.75970 1.83272 3.56287 0.00745 -0.00936 -0.00195 -645.01705 -426.99736 -995.77943 0.00295 0.00000 0.00000 0.00000 - C 2.70711 2.69015 4.44353 -0.03394 0.00978 0.00450 137.47587 -40.39441 -436.81247 0.00403 0.00000 0.00000 0.00000 - C 1.81213 1.74299 0.04181 -0.02411 0.03564 -0.05538 -532.57140 -72.30858 -730.50858 -0.00172 0.00000 0.00000 0.00000 - C 2.66196 2.66945 0.88455 0.03689 -0.02836 0.02809 -1266.20506 -592.09083 362.61639 0.00179 0.00000 0.00000 0.00000 - C 1.84418 3.53128 1.79724 -0.04880 0.03263 -0.00538 -322.94722 -458.76005 563.38602 -0.00097 0.00000 0.00000 0.00000 - C 2.69328 4.43042 2.70906 0.02839 -0.02424 0.00226 27.80950 379.09680 772.43462 -0.00512 0.00000 0.00000 0.00000 - C 3.55988 1.73785 1.79711 -0.01207 0.01207 -0.01581 -1054.36820 290.93163 -698.38534 0.00151 0.00000 0.00000 0.00000 - C 4.46723 2.61964 2.63104 0.01087 0.01222 0.02752 24.58522 -233.44552 666.21159 0.00363 0.00000 0.00000 0.00000 - C 3.64882 -0.02788 -0.01037 -0.02252 0.00803 0.01590 664.31785 -610.18301 9.72575 -0.00281 0.00000 0.00000 0.00000 - C 4.49425 0.89559 0.92416 0.00792 -0.01306 -0.01996 103.02065 798.51614 -461.16410 -0.00090 0.00000 0.00000 0.00000 -16 -time= 313.000 (fs) Energy= -92.34459 (Hartree) Temperature= 502.982 (Given Temp.= 786.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03117 3.56551 3.56065 -0.01389 0.01730 -0.02883 617.41792 136.38400 -296.03760 -0.00526 0.00000 0.00000 0.00000 - C 0.84197 4.51927 4.39947 0.00612 -0.06095 0.05348 412.30962 660.02962 264.69295 -0.00289 0.00000 0.00000 0.00000 - C -0.01903 1.77892 1.79763 -0.01004 0.02397 -0.02537 448.25285 157.92015 -38.50868 0.00679 0.00000 0.00000 0.00000 - C 0.86199 2.69139 2.63050 0.01468 -0.00944 0.03688 1469.41586 -341.07965 279.17334 0.00073 0.00000 0.00000 0.00000 - C 1.71886 0.03398 1.76461 0.03100 -0.01174 -0.02186 395.41086 921.32135 440.83201 -0.00299 0.00000 0.00000 0.00000 - C 2.61031 0.89717 2.67670 0.00164 -0.00357 0.00125 -195.14745 -690.92992 406.54676 0.00298 0.00000 0.00000 0.00000 - C 1.75340 1.82795 3.55258 0.01833 -0.00686 0.00706 -630.64475 -477.43807 -1029.84779 0.00318 0.00000 0.00000 0.00000 - C 2.70710 2.69014 4.43924 -0.03342 0.00960 0.00652 -1.06518 -0.56235 -429.28139 0.00277 0.00000 0.00000 0.00000 - C 1.80565 1.74374 0.03200 -0.02043 0.03565 -0.04308 -647.44395 74.97454 -981.44761 0.00010 0.00000 0.00000 0.00000 - C 2.65051 2.66219 0.88945 0.04183 -0.01937 0.01826 -1144.74863 -726.44626 489.85366 0.00130 0.00000 0.00000 0.00000 - C 1.83882 3.52794 1.80280 -0.04049 0.03920 -0.00699 -535.79526 -334.14889 555.66282 -0.00102 0.00000 0.00000 0.00000 - C 2.69475 4.43329 2.71708 0.02965 -0.03004 -0.00734 147.46209 287.39636 802.16606 -0.00693 0.00000 0.00000 0.00000 - C 3.54856 1.74134 1.78928 -0.00669 0.00828 -0.00688 -1132.46904 349.01653 -782.76971 0.00111 0.00000 0.00000 0.00000 - C 4.46794 2.61775 2.63903 0.00689 0.01461 0.01196 70.78136 -188.46188 798.98656 0.00325 0.00000 0.00000 0.00000 - C 3.65470 -0.03381 -0.00960 -0.02614 0.01435 0.02008 587.34999 -592.55962 76.69113 -0.00186 0.00000 0.00000 0.00000 - C 4.49564 0.90323 0.91859 0.00108 -0.02049 -0.01573 138.91373 764.58409 -556.71251 -0.00126 0.00000 0.00000 0.00000 -16 -time= 314.000 (fs) Energy= -92.34522 (Hartree) Temperature= 548.903 (Given Temp.= 785.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02540 3.56764 3.55640 -0.01446 0.00957 -0.01539 576.16186 212.53024 -424.88829 -0.00745 0.00000 0.00000 0.00000 - C 0.84647 4.52350 4.40443 0.00313 -0.06094 0.04545 449.26854 422.61491 496.30666 -0.00195 0.00000 0.00000 0.00000 - C -0.01485 1.78154 1.79617 -0.01077 0.02362 -0.02073 418.49179 262.61620 -145.74138 0.00646 0.00000 0.00000 0.00000 - C 0.87770 2.68748 2.63492 -0.00279 -0.00572 0.02879 1571.39599 -390.18571 441.59531 0.00311 0.00000 0.00000 0.00000 - C 1.72422 0.04295 1.76822 0.02687 -0.02174 -0.02126 536.21916 897.33213 361.50828 -0.00309 0.00000 0.00000 0.00000 - C 2.60838 0.88992 2.68093 0.00650 0.00340 -0.00723 -193.69298 -725.04091 423.12906 0.00373 0.00000 0.00000 0.00000 - C 1.74768 1.82275 3.54229 0.02914 -0.00503 0.01682 -571.22391 -519.48165 -1028.44197 0.00322 0.00000 0.00000 0.00000 - C 2.70568 2.69054 4.43511 -0.03148 0.00913 0.00808 -141.20594 39.52485 -413.62916 0.00130 0.00000 0.00000 0.00000 - C 1.79814 1.74600 0.02011 -0.01512 0.03253 -0.02683 -750.92002 226.34446 -1188.90171 0.00198 0.00000 0.00000 0.00000 - C 2.64050 2.65391 0.89525 0.04339 -0.00816 0.00670 -1000.97787 -827.78114 580.02759 0.00081 0.00000 0.00000 0.00000 - C 1.83162 3.52615 1.80822 -0.02905 0.04300 -0.00844 -720.31242 -179.17485 541.80671 -0.00059 0.00000 0.00000 0.00000 - C 2.69751 4.43498 2.72502 0.02852 -0.03299 -0.01762 275.78203 169.27110 793.66370 -0.00871 0.00000 0.00000 0.00000 - C 3.53664 1.74527 1.78095 0.00023 0.00347 0.00289 -1191.70743 393.19948 -833.01600 0.00060 0.00000 0.00000 0.00000 - C 4.46896 2.61643 2.64774 0.00198 0.01754 -0.00480 101.57318 -132.52930 871.28559 0.00309 0.00000 0.00000 0.00000 - C 3.65964 -0.03930 -0.00797 -0.02900 0.02007 0.02351 493.92097 -548.85544 163.09988 -0.00074 0.00000 0.00000 0.00000 - C 4.49712 0.91023 0.91221 -0.00679 -0.02673 -0.01072 147.22704 699.61563 -637.80427 -0.00177 0.00000 0.00000 0.00000 -16 -time= 315.000 (fs) Energy= -92.34388 (Hartree) Temperature= 577.452 (Given Temp.= 784.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02009 3.57022 3.55139 -0.01367 0.00085 -0.00059 531.97459 258.51192 -501.43011 -0.00937 0.00000 0.00000 0.00000 - C 0.85122 4.52529 4.41145 0.00007 -0.05770 0.03411 475.23988 178.90172 701.38852 -0.00106 0.00000 0.00000 0.00000 - C -0.01099 1.78523 1.79380 -0.01053 0.02112 -0.01449 385.27461 368.95590 -236.66604 0.00591 0.00000 0.00000 0.00000 - C 0.89375 2.68323 2.64067 -0.02159 -0.00038 0.01890 1604.77586 -425.63827 575.22324 0.00514 0.00000 0.00000 0.00000 - C 1.73086 0.05127 1.77105 0.02145 -0.03186 -0.01966 664.25713 831.67282 282.93983 -0.00321 0.00000 0.00000 0.00000 - C 2.60666 0.88260 2.68499 0.01148 0.01105 -0.01600 -172.08469 -731.87265 405.16867 0.00451 0.00000 0.00000 0.00000 - C 1.74303 1.81720 3.53242 0.03923 -0.00402 0.02684 -465.49083 -555.77169 -987.24891 0.00313 0.00000 0.00000 0.00000 - C 2.70291 2.69132 4.43119 -0.02803 0.00835 0.00937 -277.36523 78.68058 -391.42222 -0.00041 0.00000 0.00000 0.00000 - C 1.78978 1.74969 0.00675 -0.00799 0.02605 -0.00757 -835.99749 369.02447 -1335.37710 0.00383 0.00000 0.00000 0.00000 - C 2.63202 2.64505 0.90150 0.04149 0.00482 -0.00585 -847.83500 -886.05938 624.97675 0.00049 0.00000 0.00000 0.00000 - C 1.82299 3.52611 1.81344 -0.01525 0.04380 -0.00994 -862.93956 -4.25216 522.19071 0.00032 0.00000 0.00000 0.00000 - C 2.70154 4.43534 2.73245 0.02509 -0.03277 -0.02770 403.22077 35.51758 742.78361 -0.01031 0.00000 0.00000 0.00000 - C 3.52439 1.74946 1.77250 0.00841 -0.00228 0.01283 -1225.05664 418.76670 -844.63307 -0.00008 0.00000 0.00000 0.00000 - C 4.47009 2.61580 2.65650 -0.00387 0.02108 -0.02164 112.70889 -63.05187 876.37777 0.00303 0.00000 0.00000 0.00000 - C 3.66350 -0.04411 -0.00530 -0.03104 0.02472 0.02565 386.39740 -480.73659 266.60377 0.00048 0.00000 0.00000 0.00000 - C 4.49835 0.91630 0.90520 -0.01494 -0.03165 -0.00498 122.92031 607.35093 -700.87541 -0.00240 0.00000 0.00000 0.00000 -16 -time= 316.000 (fs) Energy= -92.34012 (Hartree) Temperature= 578.294 (Given Temp.= 783.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01518 3.57292 3.54620 -0.01186 -0.00831 0.01445 490.38058 269.48743 -518.64994 -0.01102 0.00000 0.00000 0.00000 - C 0.85611 4.52470 4.42010 -0.00301 -0.05154 0.02036 489.60756 -58.17336 865.60700 -0.00027 0.00000 0.00000 0.00000 - C -0.00747 1.78991 1.79076 -0.00943 0.01661 -0.00718 352.48824 468.27233 -304.34462 0.00519 0.00000 0.00000 0.00000 - C 0.90937 2.67883 2.64739 -0.04042 0.00631 0.00796 1561.89466 -440.21253 671.84398 0.00668 0.00000 0.00000 0.00000 - C 1.73860 0.05849 1.77314 0.01493 -0.04155 -0.01740 773.99340 722.46502 209.07195 -0.00328 0.00000 0.00000 0.00000 - C 2.60537 0.87552 2.68849 0.01650 0.01877 -0.02432 -129.13899 -707.63555 350.29772 0.00532 0.00000 0.00000 0.00000 - C 1.73988 1.81130 3.52338 0.04784 -0.00374 0.03648 -314.82260 -589.51343 -903.84898 0.00290 0.00000 0.00000 0.00000 - C 2.69888 2.69248 4.42756 -0.02326 0.00712 0.01055 -403.31277 115.73379 -363.57488 -0.00223 0.00000 0.00000 0.00000 - C 1.78084 1.75458 -0.00731 0.00088 0.01654 0.01317 -894.53011 489.00753 -1406.73228 0.00555 0.00000 0.00000 0.00000 - C 2.62503 2.63613 0.90769 0.03645 0.01894 -0.01864 -699.06334 -892.55623 619.24418 0.00055 0.00000 0.00000 0.00000 - C 1.81346 3.52790 1.81840 -0.00017 0.04175 -0.01158 -952.72576 179.09911 496.23103 0.00150 0.00000 0.00000 0.00000 - C 2.70675 4.43433 2.73894 0.01952 -0.02935 -0.03696 520.42158 -101.25455 648.87060 -0.01160 0.00000 0.00000 0.00000 - C 3.51213 1.75367 1.76435 0.01756 -0.00852 0.02229 -1226.33759 421.38502 -815.76858 -0.00092 0.00000 0.00000 0.00000 - C 4.47108 2.61603 2.66462 -0.01026 0.02507 -0.03743 99.73471 23.20292 811.86725 0.00305 0.00000 0.00000 0.00000 - C 3.66618 -0.04802 -0.00148 -0.03235 0.02826 0.02595 267.57742 -391.65552 382.35961 0.00170 0.00000 0.00000 0.00000 - C 4.49898 0.92123 0.89778 -0.02263 -0.03506 0.00136 63.83301 492.34801 -742.47404 -0.00311 0.00000 0.00000 0.00000 -16 -time= 317.000 (fs) Energy= -92.33413 (Hartree) Temperature= 547.590 (Given Temp.= 782.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01063 3.57534 3.54147 -0.00958 -0.01730 0.02876 455.62788 242.56719 -473.74361 -0.01234 0.00000 0.00000 0.00000 - C 0.86103 4.52194 4.42988 -0.00619 -0.04293 0.00532 491.99044 -276.70023 978.02015 0.00045 0.00000 0.00000 0.00000 - C -0.00423 1.79543 1.78733 -0.00777 0.01041 0.00056 323.68733 552.12962 -343.64508 0.00435 0.00000 0.00000 0.00000 - C 0.92377 2.67455 2.65465 -0.05772 0.01381 -0.00309 1440.30866 -427.64047 726.25380 0.00780 0.00000 0.00000 0.00000 - C 1.74720 0.06419 1.77457 0.00750 -0.05010 -0.01478 860.47703 569.96204 142.72133 -0.00332 0.00000 0.00000 0.00000 - C 2.60473 0.86901 2.69108 0.02157 0.02591 -0.03138 -63.91037 -650.98563 259.26406 0.00615 0.00000 0.00000 0.00000 - C 1.73864 1.80506 3.51560 0.05410 -0.00383 0.04495 -123.75004 -623.73611 -778.35181 0.00256 0.00000 0.00000 0.00000 - C 2.69374 2.69397 4.42425 -0.01731 0.00527 0.01186 -513.49779 148.85908 -330.23101 -0.00407 0.00000 0.00000 0.00000 - C 1.77165 1.76031 -0.02126 0.01114 0.00469 0.03384 -918.52500 573.18535 -1394.60228 0.00698 0.00000 0.00000 0.00000 - C 2.61935 2.62772 0.91329 0.02897 0.03338 -0.03086 -567.66872 -840.91889 560.32955 0.00100 0.00000 0.00000 0.00000 - C 1.80363 3.53149 1.82303 0.01507 0.03712 -0.01330 -982.89279 359.56995 463.16809 0.00267 0.00000 0.00000 0.00000 - C 2.71293 4.43205 2.74407 0.01220 -0.02307 -0.04471 618.34108 -227.94835 513.96305 -0.01246 0.00000 0.00000 0.00000 - C 3.50022 1.75765 1.75688 0.02710 -0.01475 0.03073 -1190.51626 398.27091 -747.09707 -0.00194 0.00000 0.00000 0.00000 - C 4.47168 2.61732 2.67142 -0.01687 0.02914 -0.05108 59.67525 128.82940 680.00779 0.00322 0.00000 0.00000 0.00000 - C 3.66757 -0.05088 0.00355 -0.03294 0.03041 0.02404 139.92735 -285.43064 503.36842 0.00279 0.00000 0.00000 0.00000 - C 4.49869 0.92483 0.89018 -0.02918 -0.03691 0.00824 -29.27405 359.98677 -759.42539 -0.00382 0.00000 0.00000 0.00000 -16 -time= 318.000 (fs) Energy= -92.32684 (Hartree) Temperature= 490.991 (Given Temp.= 781.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00633 3.57712 3.53779 -0.00746 -0.02555 0.04131 429.97201 177.33410 -367.88482 -0.01317 0.00000 0.00000 0.00000 - C 0.86585 4.51728 4.44020 -0.00939 -0.03264 -0.00984 481.71876 -466.24396 1031.96777 0.00114 0.00000 0.00000 0.00000 - C -0.00122 1.80157 1.78380 -0.00581 0.00302 0.00812 301.41223 613.22053 -352.07683 0.00352 0.00000 0.00000 0.00000 - C 0.93621 2.67071 2.66202 -0.07199 0.02121 -0.01325 1243.96988 -383.66455 736.76589 0.00845 0.00000 0.00000 0.00000 - C 1.75640 0.06797 1.77542 -0.00062 -0.05686 -0.01208 919.53380 377.43823 85.44634 -0.00327 0.00000 0.00000 0.00000 - C 2.60497 0.86338 2.69244 0.02674 0.03170 -0.03648 24.63127 -563.34152 135.98857 0.00693 0.00000 0.00000 0.00000 - C 1.73964 1.79846 3.50946 0.05715 -0.00372 0.05140 99.53602 -660.15405 -614.25475 0.00212 0.00000 0.00000 0.00000 - C 2.68772 2.69572 4.42135 -0.01038 0.00269 0.01347 -602.68576 175.43301 -290.75140 -0.00586 0.00000 0.00000 0.00000 - C 1.76264 1.76642 -0.03423 0.02204 -0.00831 0.05254 -901.21307 610.91838 -1296.90843 0.00799 0.00000 0.00000 0.00000 - C 2.61471 2.62044 0.91778 0.02024 0.04695 -0.04162 -464.18012 -727.98469 448.90810 0.00175 0.00000 0.00000 0.00000 - C 1.79412 3.53676 1.82725 0.02905 0.03046 -0.01516 -951.13793 526.71461 422.35808 0.00366 0.00000 0.00000 0.00000 - C 2.71982 4.42872 2.74750 0.00371 -0.01440 -0.05041 689.38778 -332.49719 342.85101 -0.01288 0.00000 0.00000 0.00000 - C 3.48907 1.76114 1.75046 0.03632 -0.02017 0.03746 -1114.86241 348.75765 -641.70007 -0.00310 0.00000 0.00000 0.00000 - C 4.47159 2.61987 2.67630 -0.02296 0.03259 -0.06146 -9.29679 255.04981 487.47815 0.00347 0.00000 0.00000 0.00000 - C 3.66763 -0.05255 0.00976 -0.03294 0.03122 0.01964 6.02155 -167.14586 620.71043 0.00370 0.00000 0.00000 0.00000 - C 4.49716 0.92699 0.88270 -0.03389 -0.03710 0.01552 -152.80722 216.16551 -748.89805 -0.00445 0.00000 0.00000 0.00000 -16 -time= 319.000 (fs) Energy= -92.31981 (Hartree) Temperature= 424.109 (Given Temp.= 780.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00219 3.57787 3.53572 -0.00611 -0.03229 0.05116 413.05572 75.58041 -206.34397 -0.01338 0.00000 0.00000 0.00000 - C 0.87044 4.51108 4.45046 -0.01229 -0.02155 -0.02387 458.43351 -619.36379 1025.39954 0.00184 0.00000 0.00000 0.00000 - C 0.00165 1.80803 1.78051 -0.00385 -0.00501 0.01489 287.15982 646.19467 -329.52224 0.00278 0.00000 0.00000 0.00000 - C 0.94604 2.66764 2.66908 -0.08185 0.02757 -0.02159 983.08333 -307.65854 705.96632 0.00870 0.00000 0.00000 0.00000 - C 1.76588 0.06948 1.77580 -0.00920 -0.06128 -0.00954 947.78955 150.76825 37.76609 -0.00315 0.00000 0.00000 0.00000 - C 2.60635 0.85889 2.69232 0.03196 0.03549 -0.03905 137.90497 -449.23258 -12.60071 0.00765 0.00000 0.00000 0.00000 - C 1.74307 1.79148 3.50527 0.05629 -0.00280 0.05509 343.16424 -698.19821 -418.55159 0.00153 0.00000 0.00000 0.00000 - C 2.68105 2.69765 4.41891 -0.00274 -0.00070 0.01547 -666.47237 192.33712 -243.65979 -0.00747 0.00000 0.00000 0.00000 - C 1.75426 1.77238 -0.04542 0.03240 -0.02105 0.06748 -838.71896 596.16550 -1119.25829 0.00859 0.00000 0.00000 0.00000 - C 2.61077 2.61488 0.92067 0.01154 0.05850 -0.04993 -394.60887 -555.30670 289.23131 0.00266 0.00000 0.00000 0.00000 - C 1.78551 3.54348 1.83098 0.04071 0.02239 -0.01710 -860.82260 672.13359 372.99580 0.00429 0.00000 0.00000 0.00000 - C 2.72710 4.42468 2.74893 -0.00528 -0.00415 -0.05373 728.13109 -404.47810 142.63777 -0.01282 0.00000 0.00000 0.00000 - C 3.47908 1.76389 1.74540 0.04443 -0.02384 0.04170 -999.50728 275.34829 -505.52231 -0.00428 0.00000 0.00000 0.00000 - C 4.47053 2.62387 2.67875 -0.02767 0.03447 -0.06754 -106.06015 400.33027 245.68252 0.00356 0.00000 0.00000 0.00000 - C 3.66631 -0.05297 0.01700 -0.03254 0.03074 0.01272 -132.19112 -41.79448 724.29775 0.00440 0.00000 0.00000 0.00000 - C 4.49416 0.92766 0.87561 -0.03621 -0.03569 0.02301 -300.34088 67.17431 -708.51819 -0.00490 0.00000 0.00000 0.00000 -16 -time= 320.000 (fs) Energy= -92.31474 (Hartree) Temperature= 369.216 (Given Temp.= 779.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00183 3.57729 3.53574 -0.00587 -0.03699 0.05760 402.02196 -57.82601 1.85130 -0.01301 0.00000 0.00000 0.00000 - C 0.87467 4.50376 4.46007 -0.01447 -0.01053 -0.03573 422.99037 -732.09868 961.34307 0.00251 0.00000 0.00000 0.00000 - C 0.00447 1.81451 1.77773 -0.00223 -0.01292 0.02039 281.18712 647.70782 -278.28446 0.00213 0.00000 0.00000 0.00000 - C 0.95277 2.66561 2.67548 -0.08637 0.03190 -0.02726 673.51010 -202.71944 640.25549 0.00863 0.00000 0.00000 0.00000 - C 1.77530 0.06846 1.77579 -0.01801 -0.06269 -0.00730 942.61743 -101.93614 -0.80630 -0.00298 0.00000 0.00000 0.00000 - C 2.60913 0.85573 2.69054 0.03713 0.03674 -0.03881 277.35671 -315.97941 -177.14659 0.00831 0.00000 0.00000 0.00000 - C 1.74899 1.78413 3.50326 0.05107 -0.00052 0.05543 592.20894 -734.81483 -201.30732 0.00073 0.00000 0.00000 0.00000 - C 2.67404 2.69961 4.41704 0.00536 -0.00496 0.01788 -701.38804 195.96709 -186.94633 -0.00872 0.00000 0.00000 0.00000 - C 1.74694 1.77767 -0.05417 0.04091 -0.03192 0.07707 -731.86246 528.41632 -874.61453 0.00892 0.00000 0.00000 0.00000 - C 2.60717 2.61160 0.92157 0.00423 0.06685 -0.05491 -359.86775 -328.97264 89.55766 0.00354 0.00000 0.00000 0.00000 - C 1.77831 3.55138 1.83413 0.04904 0.01360 -0.01912 -719.81417 789.83721 314.43803 0.00455 0.00000 0.00000 0.00000 - C 2.73442 4.42031 2.74815 -0.01406 0.00682 -0.05437 731.71239 -436.42943 -78.18228 -0.01229 0.00000 0.00000 0.00000 - C 3.47060 1.76574 1.74193 0.05062 -0.02506 0.04293 -847.73646 184.54146 -347.67572 -0.00533 0.00000 0.00000 0.00000 - C 4.46826 2.62947 2.67846 -0.03014 0.03379 -0.06861 -226.11663 559.28284 -29.60185 0.00323 0.00000 0.00000 0.00000 - C 3.66358 -0.05211 0.02504 -0.03197 0.02906 0.00347 -273.66108 85.84692 803.60301 0.00491 0.00000 0.00000 0.00000 - C 4.48953 0.92685 0.86925 -0.03572 -0.03273 0.03053 -463.15843 -80.82310 -636.48317 -0.00513 0.00000 0.00000 0.00000 -16 -time= 321.000 (fs) Energy= -92.31298 (Hartree) Temperature= 348.834 (Given Temp.= 778.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00575 3.57514 3.53819 -0.00710 -0.03919 0.06001 392.42993 -215.89303 244.71882 -0.01212 0.00000 0.00000 0.00000 - C 0.87844 4.49572 4.46854 -0.01548 -0.00049 -0.04455 377.94128 -803.87682 846.93045 0.00300 0.00000 0.00000 0.00000 - C 0.00729 1.82068 1.77570 -0.00112 -0.02019 0.02418 282.39279 617.34482 -202.57980 0.00159 0.00000 0.00000 0.00000 - C 0.95612 2.66485 2.68097 -0.08501 0.03357 -0.02979 335.01067 -76.03825 549.52889 0.00826 0.00000 0.00000 0.00000 - C 1.78432 0.06476 1.77548 -0.02670 -0.06067 -0.00547 902.06726 -369.86943 -31.38192 -0.00268 0.00000 0.00000 0.00000 - C 2.61357 0.85400 2.68707 0.04179 0.03515 -0.03564 444.20556 -173.14451 -346.99035 0.00889 0.00000 0.00000 0.00000 - C 1.75729 1.77649 3.50351 0.04154 0.00324 0.05232 829.52966 -764.53171 24.87515 -0.00034 0.00000 0.00000 0.00000 - C 2.66699 2.70143 4.41586 0.01362 -0.00997 0.02055 -704.84536 182.26933 -118.41006 -0.00952 0.00000 0.00000 0.00000 - C 1.74107 1.78180 -0.05999 0.04633 -0.03961 0.08031 -586.75466 413.56683 -582.44446 0.00904 0.00000 0.00000 0.00000 - C 2.60361 2.61100 0.92019 -0.00062 0.07103 -0.05578 -355.32859 -59.83071 -138.16224 0.00426 0.00000 0.00000 0.00000 - C 1.77291 3.56014 1.83659 0.05335 0.00471 -0.02138 -540.00342 876.48020 245.87492 0.00442 0.00000 0.00000 0.00000 - C 2.74142 4.41607 2.74505 -0.02207 0.01780 -0.05209 699.89711 -424.11501 -309.85029 -0.01135 0.00000 0.00000 0.00000 - C 3.46394 1.76660 1.74013 0.05428 -0.02319 0.04064 -666.05495 85.74707 -179.63367 -0.00616 0.00000 0.00000 0.00000 - C 4.46465 2.63669 2.67526 -0.02975 0.02981 -0.06424 -361.34221 722.34455 -319.44762 0.00238 0.00000 0.00000 0.00000 - C 3.65939 -0.04999 0.03352 -0.03141 0.02637 -0.00780 -418.39748 211.33931 848.40759 0.00535 0.00000 0.00000 0.00000 - C 4.48322 0.92463 0.86393 -0.03220 -0.02821 0.03785 -630.74758 -221.79264 -531.43541 -0.00503 0.00000 0.00000 0.00000 -16 -time= 322.000 (fs) Energy= -92.31492 (Hartree) Temperature= 378.129 (Given Temp.= 777.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00953 3.57124 3.54327 -0.00954 -0.03851 0.05808 378.09393 -389.65487 507.59347 -0.01092 0.00000 0.00000 0.00000 - C 0.88172 4.48735 4.47547 -0.01493 0.00799 -0.04980 327.71897 -837.64301 692.69464 0.00326 0.00000 0.00000 0.00000 - C 0.01018 1.82624 1.77462 -0.00065 -0.02636 0.02602 288.95281 556.51743 -108.40247 0.00110 0.00000 0.00000 0.00000 - C 0.95602 2.66547 2.68543 -0.07790 0.03224 -0.02911 -10.04827 62.44848 445.82204 0.00769 0.00000 0.00000 0.00000 - C 1.79258 0.05836 1.77492 -0.03487 -0.05497 -0.00411 825.19418 -640.26337 -55.43640 -0.00218 0.00000 0.00000 0.00000 - C 2.61995 0.85368 2.68197 0.04524 0.03066 -0.02947 638.03051 -31.80963 -510.68833 0.00938 0.00000 0.00000 0.00000 - C 1.76766 1.76868 3.50597 0.02828 0.00829 0.04593 1037.49560 -781.03119 246.68279 -0.00164 0.00000 0.00000 0.00000 - C 2.66024 2.70290 4.41549 0.02169 -0.01553 0.02324 -675.03104 147.36325 -36.19516 -0.00980 0.00000 0.00000 0.00000 - C 1.73692 1.78443 -0.06266 0.04806 -0.04337 0.07688 -414.41255 262.82183 -266.57925 0.00902 0.00000 0.00000 0.00000 - C 2.59990 2.61337 0.91640 -0.00248 0.07048 -0.05214 -371.80748 237.22684 -378.52556 0.00469 0.00000 0.00000 0.00000 - C 1.76955 3.56945 1.83824 0.05333 -0.00376 -0.02381 -336.21909 930.80734 165.65136 0.00395 0.00000 0.00000 0.00000 - C 2.74777 4.41241 2.73964 -0.02886 0.02808 -0.04682 634.58004 -365.81706 -541.44551 -0.01011 0.00000 0.00000 0.00000 - C 3.45931 1.76651 1.73998 0.05513 -0.01803 0.03479 -463.32015 -8.67606 -15.14780 -0.00673 0.00000 0.00000 0.00000 - C 4.45964 2.64545 2.66924 -0.02637 0.02217 -0.05463 -500.87729 876.43009 -602.62454 0.00099 0.00000 0.00000 0.00000 - C 3.65372 -0.04669 0.04202 -0.03091 0.02287 -0.02049 -567.15027 330.79197 849.17745 0.00585 0.00000 0.00000 0.00000 - C 4.47531 0.92114 0.86001 -0.02564 -0.02232 0.04459 -791.19993 -349.51203 -392.57675 -0.00455 0.00000 0.00000 0.00000 -16 -time= 323.000 (fs) Energy= -92.31986 (Hartree) Temperature= 459.221 (Given Temp.= 776.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01307 3.56556 3.55100 -0.01293 -0.03477 0.05169 353.60267 -568.26043 773.92200 -0.00970 0.00000 0.00000 0.00000 - C 0.88451 4.47896 4.48058 -0.01276 0.01456 -0.05129 278.36543 -838.55426 511.42115 0.00324 0.00000 0.00000 0.00000 - C 0.01316 1.83093 1.77459 -0.00095 -0.03105 0.02578 298.27479 468.31016 -2.85366 0.00058 0.00000 0.00000 0.00000 - C 0.95263 2.66748 2.68885 -0.06569 0.02818 -0.02558 -339.10699 201.10490 341.62070 0.00708 0.00000 0.00000 0.00000 - C 1.79970 0.04937 1.77418 -0.04187 -0.04554 -0.00319 712.26405 -898.69095 -74.84118 -0.00148 0.00000 0.00000 0.00000 - C 2.62850 0.85464 2.67541 0.04655 0.02346 -0.02053 855.45591 96.29860 -655.95500 0.00974 0.00000 0.00000 0.00000 - C 1.77966 1.76089 3.51048 0.01244 0.01394 0.03696 1199.86420 -778.34962 450.92112 -0.00307 0.00000 0.00000 0.00000 - C 2.65413 2.70378 4.41610 0.02922 -0.02134 0.02562 -611.29249 87.92508 60.61393 -0.00954 0.00000 0.00000 0.00000 - C 1.73464 1.78534 -0.06219 0.04602 -0.04305 0.06726 -228.61618 90.67063 47.05715 0.00883 0.00000 0.00000 0.00000 - C 2.59592 2.61881 0.91026 -0.00141 0.06513 -0.04411 -397.55785 544.48375 -614.00776 0.00480 0.00000 0.00000 0.00000 - C 1.76830 3.57899 1.83897 0.04892 -0.01144 -0.02637 -124.94765 953.47330 72.23327 0.00321 0.00000 0.00000 0.00000 - C 2.75316 4.40979 2.73202 -0.03419 0.03710 -0.03869 539.15874 -262.41574 -761.21511 -0.00863 0.00000 0.00000 0.00000 - C 3.45681 1.76566 1.74129 0.05333 -0.00997 0.02565 -249.73521 -85.11126 131.26910 -0.00701 0.00000 0.00000 0.00000 - C 4.45331 2.65552 2.66066 -0.02039 0.01121 -0.04043 -632.77492 1006.27058 -857.84612 -0.00081 0.00000 0.00000 0.00000 - C 3.64651 -0.04228 0.05000 -0.03032 0.01870 -0.03380 -720.92535 440.99734 798.07083 0.00645 0.00000 0.00000 0.00000 - C 4.46599 0.91656 0.85780 -0.01638 -0.01517 0.05034 -932.02917 -458.15208 -220.41043 -0.00369 0.00000 0.00000 0.00000 -16 -time= 324.000 (fs) Energy= -92.32614 (Hartree) Temperature= 579.789 (Given Temp.= 775.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01621 3.55816 3.56126 -0.01662 -0.02791 0.04101 314.27604 -739.48032 1025.62169 -0.00870 0.00000 0.00000 0.00000 - C 0.88687 4.47083 4.48375 -0.00908 0.01900 -0.04909 236.53067 -813.06133 316.94666 0.00292 0.00000 0.00000 0.00000 - C 0.01623 1.83450 1.77565 -0.00185 -0.03404 0.02348 307.16053 357.28605 106.06750 -0.00009 0.00000 0.00000 0.00000 - C 0.94632 2.67077 2.69133 -0.04930 0.02178 -0.01989 -630.97116 328.75491 248.42143 0.00663 0.00000 0.00000 0.00000 - C 1.80536 0.03807 1.77326 -0.04695 -0.03271 -0.00271 566.13008 -1129.58895 -91.35534 -0.00057 0.00000 0.00000 0.00000 - C 2.63939 0.85664 2.66770 0.04476 0.01400 -0.00919 1088.87975 199.51823 -770.62158 0.00985 0.00000 0.00000 0.00000 - C 1.79270 1.75337 3.51675 -0.00454 0.01946 0.02611 1304.03406 -752.85566 626.54035 -0.00446 0.00000 0.00000 0.00000 - C 2.64899 2.70380 4.41782 0.03575 -0.02703 0.02724 -514.03295 1.59206 171.58674 -0.00871 0.00000 0.00000 0.00000 - C 1.73420 1.78446 -0.05885 0.04080 -0.03912 0.05257 -43.95706 -87.24753 333.33287 0.00850 0.00000 0.00000 0.00000 - C 2.59172 2.62724 0.90200 0.00203 0.05535 -0.03218 -420.47654 842.92817 -826.46539 0.00467 0.00000 0.00000 0.00000 - C 1.76906 3.58845 1.83861 0.04046 -0.01817 -0.02890 76.37655 946.09232 -35.82932 0.00229 0.00000 0.00000 0.00000 - C 2.75734 4.40862 2.72245 -0.03800 0.04438 -0.02793 418.01522 -116.97503 -957.08854 -0.00693 0.00000 0.00000 0.00000 - C 3.45646 1.76435 1.74375 0.04945 0.00022 0.01404 -35.10710 -130.84303 245.41618 -0.00699 0.00000 0.00000 0.00000 - C 4.44586 2.66648 2.65001 -0.01278 -0.00229 -0.02287 -745.93576 1096.83906 -1065.23159 -0.00294 0.00000 0.00000 0.00000 - C 3.63771 -0.03689 0.05689 -0.02946 0.01411 -0.04687 -879.81643 538.93144 689.74813 0.00703 0.00000 0.00000 0.00000 - C 4.45558 0.91114 0.85763 -0.00496 -0.00717 0.05451 -1041.10593 -541.89038 -17.08978 -0.00250 0.00000 0.00000 0.00000 -16 -time= 325.000 (fs) Energy= -92.33168 (Hartree) Temperature= 716.635 (Given Temp.= 774.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01879 3.54926 3.57370 -0.01989 -0.01818 0.02649 257.91018 -889.85891 1244.11223 -0.00794 0.00000 0.00000 0.00000 - C 0.88896 4.46315 4.48499 -0.00426 0.02134 -0.04352 208.64362 -768.45275 123.63160 0.00240 0.00000 0.00000 0.00000 - C 0.01936 1.83679 1.77775 -0.00320 -0.03526 0.01930 312.89047 229.20287 210.10644 -0.00091 0.00000 0.00000 0.00000 - C 0.93765 2.67512 2.69309 -0.03010 0.01370 -0.01280 -866.89476 435.25957 175.48244 0.00639 0.00000 0.00000 0.00000 - C 1.80929 0.02490 1.77220 -0.04941 -0.01711 -0.00261 392.70794 -1317.37542 -106.66281 0.00053 0.00000 0.00000 0.00000 - C 2.65265 0.85931 2.65927 0.03919 0.00308 0.00400 1325.91382 267.49077 -843.10691 0.00949 0.00000 0.00000 0.00000 - C 1.80612 1.74633 3.52439 -0.02116 0.02401 0.01443 1342.17824 -703.66283 764.57399 -0.00557 0.00000 0.00000 0.00000 - C 2.64513 2.70267 4.42076 0.04095 -0.03219 0.02763 -385.45660 -112.53031 294.38407 -0.00734 0.00000 0.00000 0.00000 - C 1.73546 1.78190 -0.05315 0.03326 -0.03231 0.03437 126.58513 -256.32924 570.28102 0.00806 0.00000 0.00000 0.00000 - C 2.58741 2.63838 0.89201 0.00678 0.04183 -0.01728 -430.29444 1113.87183 -998.54468 0.00435 0.00000 0.00000 0.00000 - C 1.77157 3.59756 1.83701 0.02861 -0.02376 -0.03100 250.74648 910.89514 -159.34081 0.00131 0.00000 0.00000 0.00000 - C 2.76010 4.40928 2.71128 -0.04031 0.04956 -0.01509 275.87048 65.44836 -1116.97674 -0.00511 0.00000 0.00000 0.00000 - C 3.45818 1.76299 1.74690 0.04418 0.01153 0.00104 172.36972 -135.60970 315.70969 -0.00658 0.00000 0.00000 0.00000 - C 4.43753 2.67784 2.63792 -0.00460 -0.01710 -0.00335 -832.60019 1135.36942 -1208.45117 -0.00535 0.00000 0.00000 0.00000 - C 3.62728 -0.03067 0.06212 -0.02802 0.00932 -0.05852 -1042.86187 622.23670 522.16395 0.00739 0.00000 0.00000 0.00000 - C 4.44450 0.90518 0.85976 0.00776 0.00125 0.05644 -1107.70821 -595.95551 212.63771 -0.00112 0.00000 0.00000 0.00000 -16 -time= 326.000 (fs) Energy= -92.33467 (Hartree) Temperature= 842.875 (Given Temp.= 773.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02064 3.53920 3.58781 -0.02193 -0.00583 0.00883 185.30070 -1005.97405 1411.23309 -0.00728 0.00000 0.00000 0.00000 - C 0.89096 4.45602 4.48444 0.00110 0.02163 -0.03513 199.93734 -712.19429 -54.67880 0.00194 0.00000 0.00000 0.00000 - C 0.02250 1.83770 1.78076 -0.00464 -0.03469 0.01360 313.28260 90.38890 301.10671 -0.00186 0.00000 0.00000 0.00000 - C 0.92733 2.68025 2.69438 -0.00948 0.00458 -0.00509 -1032.39679 512.50610 129.27682 0.00620 0.00000 0.00000 0.00000 - C 1.81130 0.01042 1.77097 -0.04877 0.00013 -0.00275 201.33213 -1447.88793 -122.29713 0.00171 0.00000 0.00000 0.00000 - C 2.66815 0.86224 2.65064 0.02972 -0.00836 0.01827 1550.25517 292.41989 -863.39082 0.00828 0.00000 0.00000 0.00000 - C 1.81925 1.74000 3.53299 -0.03615 0.02709 0.00281 1312.21003 -633.25847 859.51214 -0.00617 0.00000 0.00000 0.00000 - C 2.64284 2.70014 4.42500 0.04432 -0.03638 0.02648 -229.38749 -253.45835 424.30876 -0.00555 0.00000 0.00000 0.00000 - C 1.73819 1.77786 -0.04574 0.02437 -0.02333 0.01442 272.81786 -404.14744 740.87476 0.00747 0.00000 0.00000 0.00000 - C 2.58321 2.65178 0.88086 0.01177 0.02547 -0.00063 -420.61290 1340.00836 -1115.63155 0.00371 0.00000 0.00000 0.00000 - C 1.77540 3.60607 1.83404 0.01442 -0.02807 -0.03217 382.78213 850.88040 -297.26559 0.00046 0.00000 0.00000 0.00000 - C 2.76127 4.41205 2.69898 -0.04143 0.05230 -0.00092 117.78085 277.84070 -1230.06289 -0.00329 0.00000 0.00000 0.00000 - C 3.46185 1.76207 1.75025 0.03825 0.02270 -0.01203 366.73607 -92.82073 334.21104 -0.00541 0.00000 0.00000 0.00000 - C 4.42864 2.68897 2.62516 0.00304 -0.03174 0.01639 -888.81361 1113.43738 -1275.96165 -0.00786 0.00000 0.00000 0.00000 - C 3.61521 -0.02377 0.06510 -0.02557 0.00469 -0.06761 -1207.36584 689.21994 298.08381 0.00737 0.00000 0.00000 0.00000 - C 4.43326 0.89901 0.86436 0.02072 0.00950 0.05535 -1123.85824 -616.96040 460.68131 0.00027 0.00000 0.00000 0.00000 -16 -time= 327.000 (fs) Energy= -92.33406 (Hartree) Temperature= 936.089 (Given Temp.= 772.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02165 3.52846 3.60292 -0.02198 0.00847 -0.01087 100.86951 -1074.76400 1510.66475 -0.00641 0.00000 0.00000 0.00000 - C 0.89309 4.44950 4.48238 0.00637 0.02008 -0.02464 213.44954 -652.02560 -205.45943 0.00162 0.00000 0.00000 0.00000 - C 0.02557 1.83718 1.78448 -0.00574 -0.03246 0.00687 307.53336 -52.14211 371.85133 -0.00281 0.00000 0.00000 0.00000 - C 0.91615 2.68579 2.69552 0.01103 -0.00492 0.00253 -1117.77023 554.49018 113.50943 0.00596 0.00000 0.00000 0.00000 - C 1.81134 -0.00469 1.76958 -0.04482 0.01764 -0.00305 4.17869 -1510.93562 -139.24411 0.00275 0.00000 0.00000 0.00000 - C 2.68559 0.86494 2.64240 0.01695 -0.01913 0.03259 1744.07033 270.03552 -824.11645 0.00618 0.00000 0.00000 0.00000 - C 1.83142 1.73453 3.54208 -0.04837 0.02836 -0.00784 1217.22580 -546.57000 909.22744 -0.00644 0.00000 0.00000 0.00000 - C 2.64232 2.69596 4.43055 0.04554 -0.03914 0.02342 -52.13505 -418.25815 554.90402 -0.00352 0.00000 0.00000 0.00000 - C 1.74207 1.77266 -0.03740 0.01490 -0.01292 -0.00565 387.85401 -520.41817 834.44238 0.00674 0.00000 0.00000 0.00000 - C 2.57931 2.66685 0.86918 0.01586 0.00727 0.01644 -389.30220 1506.63869 -1167.30517 0.00259 0.00000 0.00000 0.00000 - C 1.78001 3.61376 1.82958 -0.00092 -0.03108 -0.03184 460.61675 769.77449 -446.24414 -0.00023 0.00000 0.00000 0.00000 - C 2.76075 4.41717 2.68610 -0.04161 0.05242 0.01359 -52.04827 511.14100 -1288.00237 -0.00163 0.00000 0.00000 0.00000 - C 3.46730 1.76206 1.75323 0.03208 0.03261 -0.02379 544.54873 -0.91165 298.14068 -0.00328 0.00000 0.00000 0.00000 - C 4.41949 2.69926 2.61253 0.00920 -0.04493 0.03480 -915.00203 1028.36440 -1262.77515 -0.01005 0.00000 0.00000 0.00000 - C 3.60153 -0.01638 0.06535 -0.02174 0.00053 -0.07294 -1368.44460 739.42226 25.55734 0.00688 0.00000 0.00000 0.00000 - C 4.42241 0.89297 0.87151 0.03286 0.01696 0.05045 -1085.64433 -603.84125 714.84946 0.00163 0.00000 0.00000 0.00000 -16 -time= 328.000 (fs) Energy= -92.32979 (Hartree) Temperature= 984.660 (Given Temp.= 771.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02178 3.51760 3.61822 -0.01965 0.02401 -0.03149 12.50002 -1085.38522 1530.06596 -0.00517 0.00000 0.00000 0.00000 - C 0.89559 4.44355 4.47920 0.01083 0.01698 -0.01294 249.67364 -595.33722 -318.44257 0.00140 0.00000 0.00000 0.00000 - C 0.02854 1.83526 1.78865 -0.00608 -0.02865 -0.00026 296.70923 -191.43105 416.92124 -0.00357 0.00000 0.00000 0.00000 - C 0.90496 2.69137 2.69681 0.03013 -0.01440 0.00945 -1119.40841 557.74956 129.08737 0.00563 0.00000 0.00000 0.00000 - C 1.80949 -0.01971 1.76800 -0.03783 0.03385 -0.00319 -184.86704 -1501.71860 -158.15100 0.00360 0.00000 0.00000 0.00000 - C 2.70450 0.86695 2.63517 0.00174 -0.02812 0.04572 1891.18306 200.98636 -722.11005 0.00327 0.00000 0.00000 0.00000 - C 1.84207 1.73003 3.55123 -0.05722 0.02775 -0.01682 1065.66639 -450.34239 915.43010 -0.00660 0.00000 0.00000 0.00000 - C 2.64370 2.68994 4.43733 0.04428 -0.03992 0.01840 138.08333 -601.61721 677.79553 -0.00145 0.00000 0.00000 0.00000 - C 1.74675 1.76668 -0.02893 0.00555 -0.00167 -0.02428 467.65919 -597.42310 846.62869 0.00584 0.00000 0.00000 0.00000 - C 2.57592 2.68287 0.85770 0.01836 -0.01178 0.03255 -339.05871 1602.54089 -1148.37157 0.00111 0.00000 0.00000 0.00000 - C 1.78477 3.62048 1.82358 -0.01612 -0.03270 -0.02945 476.74354 671.84701 -600.02683 -0.00076 0.00000 0.00000 0.00000 - C 2.75845 4.42471 2.67324 -0.04128 0.04975 0.02723 -229.96819 754.71512 -1286.32864 -0.00029 0.00000 0.00000 0.00000 - C 3.47433 1.76342 1.75533 0.02580 0.04023 -0.03292 703.68607 136.84675 210.52895 -0.00027 0.00000 0.00000 0.00000 - C 4.41034 2.70809 2.60083 0.01371 -0.05541 0.05070 -915.59263 883.12847 -1170.41595 -0.01160 0.00000 0.00000 0.00000 - C 3.58633 -0.00864 0.06254 -0.01607 -0.00308 -0.07376 -1519.32594 773.68430 -281.43342 0.00596 0.00000 0.00000 0.00000 - C 4.41247 0.88739 0.88110 0.04321 0.02315 0.04120 -993.68353 -558.24367 958.82221 0.00289 0.00000 0.00000 0.00000 -16 -time= 329.000 (fs) Energy= -92.32267 (Hartree) Temperature= 989.600 (Given Temp.= 770.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02108 3.50730 3.63284 -0.01489 0.03981 -0.05177 -69.76688 -1029.87616 1461.73188 -0.00374 0.00000 0.00000 0.00000 - C 0.89865 4.43806 4.47533 0.01395 0.01267 -0.00101 306.13123 -548.82296 -386.58224 0.00124 0.00000 0.00000 0.00000 - C 0.03138 1.83206 1.79298 -0.00532 -0.02362 -0.00711 283.75624 -320.48838 433.42528 -0.00390 0.00000 0.00000 0.00000 - C 0.89457 2.69658 2.69855 0.04667 -0.02336 0.01518 -1039.35145 520.54953 174.39795 0.00512 0.00000 0.00000 0.00000 - C 1.80597 -0.03393 1.76622 -0.02822 0.04727 -0.00287 -352.21064 -1422.25891 -178.32946 0.00431 0.00000 0.00000 0.00000 - C 2.72429 0.86785 2.62958 -0.01456 -0.03428 0.05641 1978.61255 90.74725 -559.62297 -0.00009 0.00000 0.00000 0.00000 - C 1.85077 1.72650 3.56006 -0.06245 0.02548 -0.02356 869.27823 -352.20291 883.06061 -0.00686 0.00000 0.00000 0.00000 - C 2.64701 2.68198 4.44517 0.04035 -0.03838 0.01135 331.05320 -795.56254 784.07358 0.00054 0.00000 0.00000 0.00000 - C 1.75186 1.76038 -0.02113 -0.00325 0.00986 -0.04017 511.02658 -629.74087 779.87218 0.00458 0.00000 0.00000 0.00000 - C 2.57317 2.69908 0.84710 0.01920 -0.03059 0.04648 -275.69826 1620.55690 -1059.52684 -0.00030 0.00000 0.00000 0.00000 - C 1.78906 3.62610 1.81608 -0.02984 -0.03296 -0.02454 428.99523 562.17207 -749.76632 -0.00125 0.00000 0.00000 0.00000 - C 2.75432 4.43468 2.66098 -0.04070 0.04438 0.03880 -413.80697 996.67180 -1225.74666 0.00078 0.00000 0.00000 0.00000 - C 3.48276 1.76655 1.75614 0.01928 0.04482 -0.03841 842.52823 312.50080 80.41423 0.00321 0.00000 0.00000 0.00000 - C 4.40137 2.71495 2.59077 0.01659 -0.06239 0.06329 -896.24521 686.50661 -1005.88020 -0.01222 0.00000 0.00000 0.00000 - C 3.56982 -0.00071 0.05649 -0.00852 -0.00630 -0.06954 -1651.22331 793.36388 -604.75858 0.00446 0.00000 0.00000 0.00000 - C 4.40394 0.88255 0.89283 0.05092 0.02780 0.02735 -853.07877 -484.11610 1173.23757 0.00412 0.00000 0.00000 0.00000 -16 -time= 330.000 (fs) Energy= -92.31407 (Hartree) Temperature= 962.779 (Given Temp.= 769.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01972 3.49826 3.64587 -0.00817 0.05481 -0.07018 -135.28234 -904.41001 1303.62047 -0.00195 0.00000 0.00000 0.00000 - C 0.90243 4.43288 4.47127 0.01541 0.00777 0.01019 377.85075 -518.04230 -406.75717 0.00101 0.00000 0.00000 0.00000 - C 0.03411 1.82772 1.79720 -0.00324 -0.01766 -0.01302 273.23205 -433.44685 421.32218 -0.00358 0.00000 0.00000 0.00000 - C 0.88571 2.70101 2.70101 0.05995 -0.03154 0.01932 -885.07797 443.39979 245.66603 0.00435 0.00000 0.00000 0.00000 - C 1.80112 -0.04674 1.76424 -0.01679 0.05661 -0.00173 -485.60878 -1281.50915 -197.74889 0.00499 0.00000 0.00000 0.00000 - C 2.74428 0.86735 2.62613 -0.03050 -0.03669 0.06339 1998.99027 -50.24085 -344.62529 -0.00374 0.00000 0.00000 0.00000 - C 1.85719 1.72391 3.56827 -0.06408 0.02178 -0.02776 641.79891 -259.25437 820.10776 -0.00736 0.00000 0.00000 0.00000 - C 2.65216 2.67208 4.45381 0.03369 -0.03413 0.00244 515.19077 -990.39571 864.35613 0.00230 0.00000 0.00000 0.00000 - C 1.75704 1.75424 -0.01471 -0.01150 0.02124 -0.05232 518.58850 -614.15767 642.56793 0.00295 0.00000 0.00000 0.00000 - C 2.57111 2.71466 0.83803 0.01864 -0.04815 0.05734 -205.82342 1558.25134 -907.07927 -0.00152 0.00000 0.00000 0.00000 - C 1.79227 3.63057 1.80724 -0.04097 -0.03192 -0.01688 320.99586 446.23144 -884.23208 -0.00187 0.00000 0.00000 0.00000 - C 2.74829 4.44693 2.64986 -0.03997 0.03633 0.04717 -602.42039 1225.01282 -1112.56003 0.00153 0.00000 0.00000 0.00000 - C 3.49235 1.77169 1.75535 0.01214 0.04578 -0.03940 958.82850 514.44701 -78.33414 0.00681 0.00000 0.00000 0.00000 - C 4.39274 2.71947 2.58297 0.01848 -0.06530 0.07200 -863.00255 451.49402 -780.25311 -0.01173 0.00000 0.00000 0.00000 - C 3.55227 0.00729 0.04726 0.00059 -0.00942 -0.06030 -1755.08918 799.45495 -923.13292 0.00228 0.00000 0.00000 0.00000 - C 4.39721 0.87868 0.90620 0.05544 0.03095 0.00926 -673.17099 -386.83447 1337.08240 0.00552 0.00000 0.00000 0.00000 -16 -time= 331.000 (fs) Energy= -92.30545 (Hartree) Temperature= 921.849 (Given Temp.= 768.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01797 3.49116 3.65648 -0.00036 0.06767 -0.08530 -174.96641 -709.83445 1060.30646 -0.00004 0.00000 0.00000 0.00000 - C 0.90701 4.42782 4.46747 0.01516 0.00287 0.01968 458.31993 -506.31411 -380.06064 0.00064 0.00000 0.00000 0.00000 - C 0.03682 1.82247 1.80103 0.00008 -0.01126 -0.01739 270.80605 -525.55747 383.53763 -0.00264 0.00000 0.00000 0.00000 - C 0.87904 2.70429 2.70438 0.06950 -0.03844 0.02162 -667.67936 328.12460 337.18814 0.00324 0.00000 0.00000 0.00000 - C 1.79536 -0.05769 1.76211 -0.00435 0.06112 0.00074 -575.80709 -1094.54587 -212.91446 0.00567 0.00000 0.00000 0.00000 - C 2.76379 0.86528 2.62522 -0.04518 -0.03491 0.06577 1951.24994 -207.16579 -91.01853 -0.00750 0.00000 0.00000 0.00000 - C 1.86116 1.72213 3.57563 -0.06235 0.01698 -0.02938 397.63156 -177.96437 736.23499 -0.00800 0.00000 0.00000 0.00000 - C 2.65894 2.66034 4.46291 0.02460 -0.02712 -0.00795 678.30338 -1174.42657 909.66076 0.00389 0.00000 0.00000 0.00000 - C 1.76196 1.74875 -0.01023 -0.01914 0.03201 -0.05997 491.23181 -549.47046 447.94904 0.00108 0.00000 0.00000 0.00000 - C 2.56976 2.72884 0.83102 0.01745 -0.06335 0.06441 -135.25855 1417.91632 -701.71394 -0.00253 0.00000 0.00000 0.00000 - C 1.79389 3.63386 1.79733 -0.04860 -0.02985 -0.00657 161.37461 329.48624 -990.97054 -0.00270 0.00000 0.00000 0.00000 - C 2.74034 4.46120 2.64027 -0.03886 0.02574 0.05163 -795.07987 1427.56643 -958.36168 0.00215 0.00000 0.00000 0.00000 - C 3.50284 1.77898 1.75288 0.00412 0.04279 -0.03566 1048.97608 728.19000 -247.54681 0.01017 0.00000 0.00000 0.00000 - C 4.38455 2.72141 2.57789 0.02005 -0.06379 0.07655 -819.65525 194.15868 -507.91436 -0.01023 0.00000 0.00000 0.00000 - C 3.53404 0.01520 0.03511 0.01059 -0.01269 -0.04671 -1823.18966 791.85633 -1214.59740 -0.00038 0.00000 0.00000 0.00000 - C 4.39254 0.87596 0.92051 0.05658 0.03276 -0.01223 -466.25718 -272.01951 1430.22133 0.00718 0.00000 0.00000 0.00000 -16 -time= 332.000 (fs) Energy= -92.29795 (Hartree) Temperature= 884.456 (Given Temp.= 767.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01614 3.48663 3.66391 0.00737 0.07696 -0.09563 -183.22988 -452.78464 742.88599 0.00182 0.00000 0.00000 0.00000 - C 0.91242 4.42267 4.46435 0.01321 -0.00118 0.02665 540.57381 -514.41798 -311.94040 -0.00002 0.00000 0.00000 0.00000 - C 0.03964 1.81653 1.80429 0.00434 -0.00488 -0.01976 282.04480 -594.00057 325.60769 -0.00109 0.00000 0.00000 0.00000 - C 0.87503 2.70608 2.70880 0.07511 -0.04370 0.02179 -400.90592 178.90779 441.89760 0.00158 0.00000 0.00000 0.00000 - C 1.78919 -0.06649 1.75993 0.00837 0.06053 0.00485 -616.77654 -880.35477 -218.04656 0.00647 0.00000 0.00000 0.00000 - C 2.78218 0.86165 2.62705 -0.05827 -0.02903 0.06314 1838.26215 -362.72859 182.89514 -0.01116 0.00000 0.00000 0.00000 - C 1.86267 1.72100 3.58205 -0.05753 0.01139 -0.02860 150.68888 -113.55671 641.72430 -0.00842 0.00000 0.00000 0.00000 - C 2.66703 2.64698 4.47203 0.01352 -0.01750 -0.01936 809.07725 -1335.47362 912.41320 0.00521 0.00000 0.00000 0.00000 - C 1.76626 1.74438 -0.00810 -0.02622 0.04168 -0.06276 430.17938 -436.41864 213.04702 -0.00084 0.00000 0.00000 0.00000 - C 2.56909 2.74091 0.82644 0.01651 -0.07522 0.06715 -66.84290 1206.86309 -457.73987 -0.00338 0.00000 0.00000 0.00000 - C 1.79352 3.63603 1.78675 -0.05233 -0.02698 0.00596 -36.98196 216.55856 -1057.73989 -0.00373 0.00000 0.00000 0.00000 - C 2.73044 4.47713 2.63249 -0.03684 0.01307 0.05178 -990.23808 1592.52620 -778.44281 0.00256 0.00000 0.00000 0.00000 - C 3.51392 1.78835 1.74880 -0.00476 0.03583 -0.02759 1108.12616 937.33796 -407.53103 0.01300 0.00000 0.00000 0.00000 - C 4.37687 2.72074 2.57584 0.02200 -0.05794 0.07684 -767.40222 -67.26709 -205.09008 -0.00796 0.00000 0.00000 0.00000 - C 3.51553 0.02290 0.02052 0.02072 -0.01627 -0.02982 -1850.60113 769.60788 -1459.47003 -0.00324 0.00000 0.00000 0.00000 - C 4.39008 0.87451 0.93486 0.05434 0.03368 -0.03579 -245.97380 -144.79887 1435.52973 0.00920 0.00000 0.00000 0.00000 -16 -time= 333.000 (fs) Energy= -92.29216 (Hartree) Temperature= 863.439 (Given Temp.= 766.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01455 3.48517 3.66760 0.01387 0.08156 -0.10002 -159.21696 -146.17706 369.12036 0.00351 0.00000 0.00000 0.00000 - C 0.91859 4.41728 4.46223 0.00988 -0.00365 0.03044 617.51919 -539.61386 -211.49682 -0.00098 0.00000 0.00000 0.00000 - C 0.04275 1.81015 1.80684 0.00898 0.00086 -0.01989 311.47202 -637.90092 255.35878 0.00077 0.00000 0.00000 0.00000 - C 0.87403 2.70610 2.71431 0.07685 -0.04682 0.01967 -99.83476 1.57217 551.33019 -0.00064 0.00000 0.00000 0.00000 - C 1.78314 -0.07309 1.75787 0.02070 0.05536 0.01070 -605.47323 -659.71751 -205.83381 0.00724 0.00000 0.00000 0.00000 - C 2.79882 0.85666 2.63162 -0.06974 -0.01960 0.05552 1664.59726 -499.38949 456.49649 -0.01450 0.00000 0.00000 0.00000 - C 1.86181 1.72030 3.58751 -0.05007 0.00531 -0.02573 -85.78782 -70.08906 546.57359 -0.00822 0.00000 0.00000 0.00000 - C 2.67601 2.63237 4.48070 0.00098 -0.00553 -0.03101 897.79235 -1461.53633 866.77511 0.00651 0.00000 0.00000 0.00000 - C 1.76962 1.74160 -0.00853 -0.03279 0.04986 -0.06043 336.56821 -277.88864 -42.87591 -0.00284 0.00000 0.00000 0.00000 - C 2.56909 2.75028 0.82452 0.01667 -0.08284 0.06532 0.26136 936.84619 -192.27810 -0.00412 0.00000 0.00000 0.00000 - C 1.79093 3.63714 1.77602 -0.05204 -0.02383 0.02009 -258.87453 111.15673 -1073.66703 -0.00476 0.00000 0.00000 0.00000 - C 2.71860 4.49423 2.62658 -0.03337 -0.00108 0.04762 -1184.12171 1709.73261 -590.30291 0.00297 0.00000 0.00000 0.00000 - C 3.52523 1.79960 1.74341 -0.01424 0.02516 -0.01612 1131.48915 1124.87284 -539.44373 0.01522 0.00000 0.00000 0.00000 - C 4.36983 2.71759 2.57695 0.02472 -0.04791 0.07318 -704.52663 -314.23164 111.09405 -0.00508 0.00000 0.00000 0.00000 - C 3.49718 0.03021 0.00410 0.03022 -0.02044 -0.01087 -1835.45221 730.98443 -1641.91223 -0.00654 0.00000 0.00000 0.00000 - C 4.38982 0.87443 0.94827 0.04889 0.03401 -0.05979 -26.41169 -8.62045 1341.06197 0.01145 0.00000 0.00000 0.00000 -16 -time= 334.000 (fs) Energy= -92.28808 (Hartree) Temperature= 864.287 (Given Temp.= 765.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01348 3.48709 3.66722 0.01856 0.08044 -0.09770 -106.76708 191.78611 -37.79039 0.00511 0.00000 0.00000 0.00000 - C 0.92542 4.41152 4.46132 0.00541 -0.00392 0.03068 683.14030 -575.97034 -91.03624 -0.00212 0.00000 0.00000 0.00000 - C 0.04637 1.80356 1.80866 0.01341 0.00544 -0.01777 361.48370 -659.03347 181.72939 0.00243 0.00000 0.00000 0.00000 - C 0.87623 2.70414 2.72087 0.07480 -0.04737 0.01531 220.31414 -195.78260 655.86621 -0.00328 0.00000 0.00000 0.00000 - C 1.77772 -0.07761 1.75619 0.03225 0.04648 0.01811 -541.49416 -452.00306 -168.34903 0.00782 0.00000 0.00000 0.00000 - C 2.81317 0.85065 2.63870 -0.07977 -0.00761 0.04347 1435.12443 -601.38832 708.46217 -0.01737 0.00000 0.00000 0.00000 - C 1.85881 1.71979 3.59211 -0.04040 -0.00101 -0.02121 -300.00359 -50.53026 459.58185 -0.00704 0.00000 0.00000 0.00000 - C 2.68538 2.61695 4.48840 -0.01215 0.00823 -0.04214 936.74509 -1541.38910 769.92821 0.00805 0.00000 0.00000 0.00000 - C 1.77174 1.74082 -0.01152 -0.03868 0.05604 -0.05296 211.50353 -78.62222 -298.87390 -0.00481 0.00000 0.00000 0.00000 - C 2.56980 2.75652 0.82528 0.01833 -0.08559 0.05908 70.65120 623.80471 75.92186 -0.00492 0.00000 0.00000 0.00000 - C 1.78605 3.63729 1.76572 -0.04802 -0.02082 0.03462 -488.06990 14.91929 -1030.12052 -0.00572 0.00000 0.00000 0.00000 - C 2.70489 4.51194 2.62246 -0.02796 -0.01595 0.03958 -1370.34811 1771.11596 -412.05529 0.00356 0.00000 0.00000 0.00000 - C 3.53639 1.81234 1.73713 -0.02364 0.01143 -0.00258 1115.31177 1274.23056 -627.85350 0.01689 0.00000 0.00000 0.00000 - C 4.36355 2.71231 2.58119 0.02818 -0.03435 0.06591 -627.44534 -528.37398 424.15588 -0.00191 0.00000 0.00000 0.00000 - C 3.47939 0.03694 -0.01341 0.03842 -0.02516 0.00895 -1778.86981 672.95815 -1750.80447 -0.01047 0.00000 0.00000 0.00000 - C 4.39161 0.87577 0.95968 0.04063 0.03402 -0.08242 178.72383 134.27860 1141.23777 0.01380 0.00000 0.00000 0.00000 -16 -time= 335.000 (fs) Energy= -92.28531 (Hartree) Temperature= 885.608 (Given Temp.= 764.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01316 3.49247 3.66271 0.02132 0.07324 -0.08845 -32.47928 537.97378 -450.61395 0.00676 0.00000 0.00000 0.00000 - C 0.93274 4.40537 4.46167 0.00010 -0.00170 0.02738 732.17686 -614.54937 35.04821 -0.00342 0.00000 0.00000 0.00000 - C 0.05069 1.79694 1.80980 0.01688 0.00851 -0.01384 431.95533 -661.35697 114.05971 0.00354 0.00000 0.00000 0.00000 - C 0.88167 2.70011 2.72833 0.06913 -0.04499 0.00879 544.04253 -402.93182 745.67770 -0.00625 0.00000 0.00000 0.00000 - C 1.77346 -0.08034 1.75520 0.04258 0.03495 0.02649 -426.13022 -273.47631 -98.20227 0.00829 0.00000 0.00000 0.00000 - C 2.82471 0.84408 2.64789 -0.08842 0.00573 0.02778 1153.97472 -656.50983 918.96245 -0.01951 0.00000 0.00000 0.00000 - C 1.85400 1.71922 3.59599 -0.02898 -0.00735 -0.01554 -481.50097 -56.79250 388.05053 -0.00486 0.00000 0.00000 0.00000 - C 2.69459 2.60130 4.49462 -0.02504 0.02304 -0.05186 921.48130 -1565.62581 622.03418 0.00955 0.00000 0.00000 0.00000 - C 1.77231 1.74236 -0.01685 -0.04364 0.05990 -0.04068 56.77694 154.42562 -533.13872 -0.00668 0.00000 0.00000 0.00000 - C 2.57130 2.75938 0.82856 0.02130 -0.08314 0.04896 150.73997 286.88382 328.02527 -0.00606 0.00000 0.00000 0.00000 - C 1.77896 3.63656 1.75648 -0.04084 -0.01830 0.04838 -708.85298 -72.32058 -923.30422 -0.00628 0.00000 0.00000 0.00000 - C 2.68949 4.52965 2.61986 -0.02040 -0.03078 0.02837 -1540.31103 1771.41981 -260.71499 0.00422 0.00000 0.00000 0.00000 - C 3.54697 1.82605 1.73051 -0.03208 -0.00429 0.01143 1058.43523 1370.96546 -662.40988 0.01796 0.00000 0.00000 0.00000 - C 4.35823 2.70538 2.58838 0.03208 -0.01825 0.05565 -532.50675 -693.34936 718.35062 0.00147 0.00000 0.00000 0.00000 - C 3.46254 0.04287 -0.03120 0.04514 -0.02999 0.02831 -1684.70576 592.56672 -1779.63422 -0.01474 0.00000 0.00000 0.00000 - C 4.39518 0.87860 0.96806 0.03004 0.03373 -0.10199 356.90413 282.67734 837.80961 0.01600 0.00000 0.00000 0.00000 -16 -time= 336.000 (fs) Energy= -92.28327 (Hartree) Temperature= 921.528 (Given Temp.= 763.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01372 3.50113 3.65431 0.02286 0.05987 -0.07257 56.31610 866.61205 -839.91968 0.00855 0.00000 0.00000 0.00000 - C 0.94035 4.39892 4.46319 -0.00578 0.00291 0.02091 760.34644 -644.92958 151.91264 -0.00482 0.00000 0.00000 0.00000 - C 0.05588 1.79044 1.81040 0.01886 0.01004 -0.00866 519.54311 -650.45639 60.28103 0.00412 0.00000 0.00000 0.00000 - C 0.89023 2.69403 2.73644 0.05994 -0.03950 0.00054 855.92819 -607.68337 810.97514 -0.00933 0.00000 0.00000 0.00000 - C 1.77083 -0.08171 1.75530 0.05124 0.02221 0.03501 -262.57938 -136.61278 9.92349 0.00850 0.00000 0.00000 0.00000 - C 2.83296 0.83751 2.65860 -0.09576 0.01946 0.00952 825.13484 -657.13530 1070.77365 -0.02049 0.00000 0.00000 0.00000 - C 1.84778 1.71832 3.59936 -0.01629 -0.01347 -0.00934 -621.46719 -89.97481 337.40717 -0.00194 0.00000 0.00000 0.00000 - C 2.70310 2.58602 4.49889 -0.03634 0.03784 -0.05916 850.87854 -1527.52641 427.18006 0.01087 0.00000 0.00000 0.00000 - C 1.77106 1.74649 -0.02409 -0.04722 0.06106 -0.02426 -124.70218 412.45848 -724.34833 -0.00840 0.00000 0.00000 0.00000 - C 2.57377 2.75886 0.83402 0.02473 -0.07544 0.03593 246.33581 -52.60423 546.80672 -0.00760 0.00000 0.00000 0.00000 - C 1.76989 3.63504 1.74894 -0.03126 -0.01658 0.05988 -907.30415 -152.20168 -754.03195 -0.00628 0.00000 0.00000 0.00000 - C 2.67265 4.54673 2.61835 -0.01084 -0.04479 0.01509 -1683.95416 1708.30547 -150.80870 0.00493 0.00000 0.00000 0.00000 - C 3.55660 1.84009 1.72412 -0.03869 -0.02084 0.02448 963.34667 1404.37900 -638.97441 0.01818 0.00000 0.00000 0.00000 - C 4.35406 2.69741 2.59818 0.03576 -0.00084 0.04301 -417.18978 -796.38682 979.98879 0.00488 0.00000 0.00000 0.00000 - C 3.44697 0.04775 -0.04848 0.05020 -0.03426 0.04601 -1557.72001 488.45302 -1727.10351 -0.01903 0.00000 0.00000 0.00000 - C 4.40015 0.88295 0.97246 0.01770 0.03276 -0.11674 497.08715 435.30336 439.93790 0.01787 0.00000 0.00000 0.00000 -16 -time= 337.000 (fs) Energy= -92.28151 (Hartree) Temperature= 965.369 (Given Temp.= 762.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01527 3.51264 3.64255 0.02417 0.04093 -0.05109 154.89311 1150.55920 -1176.38563 0.01057 0.00000 0.00000 0.00000 - C 0.94799 4.39236 4.46565 -0.01185 0.00956 0.01206 764.29335 -656.56567 245.65759 -0.00619 0.00000 0.00000 0.00000 - C 0.06206 1.78412 1.81066 0.01876 0.01025 -0.00323 618.33418 -632.29902 26.14463 0.00424 0.00000 0.00000 0.00000 - C 0.90163 2.68607 2.74487 0.04750 -0.03097 -0.00904 1140.12484 -796.54977 843.24849 -0.01218 0.00000 0.00000 0.00000 - C 1.77027 -0.08219 1.75688 0.05781 0.00955 0.04266 -56.25389 -48.26266 157.81872 0.00823 0.00000 0.00000 0.00000 - C 2.83749 0.83151 2.67010 -0.10171 0.03272 -0.01032 452.56925 -599.53243 1150.43423 -0.02032 0.00000 0.00000 0.00000 - C 1.84065 1.71682 3.60247 -0.00288 -0.01892 -0.00340 -712.75323 -150.10838 310.59854 0.00137 0.00000 0.00000 0.00000 - C 2.71040 2.57178 4.50083 -0.04502 0.05163 -0.06320 729.45433 -1424.61511 193.89609 0.01195 0.00000 0.00000 0.00000 - C 1.76778 1.75333 -0.03262 -0.04871 0.05914 -0.00480 -327.88996 684.65793 -853.13323 -0.00972 0.00000 0.00000 0.00000 - C 2.57737 2.75513 0.84121 0.02738 -0.06288 0.02125 359.78894 -372.31496 718.33920 -0.00934 0.00000 0.00000 0.00000 - C 1.75916 3.63276 1.74365 -0.02018 -0.01565 0.06779 -1072.14916 -227.72424 -529.58205 -0.00584 0.00000 0.00000 0.00000 - C 2.65474 4.56256 2.61742 0.00007 -0.05750 0.00128 -1791.48096 1582.56421 -92.72868 0.00567 0.00000 0.00000 0.00000 - C 3.56497 1.85378 1.71852 -0.04276 -0.03703 0.03549 836.19477 1368.30288 -559.36562 0.01746 0.00000 0.00000 0.00000 - C 4.35124 2.68912 2.61015 0.03852 0.01652 0.02872 -281.74513 -829.42372 1197.33019 0.00804 0.00000 0.00000 0.00000 - C 3.43293 0.05137 -0.06445 0.05338 -0.03707 0.06078 -1403.55582 362.10767 -1596.96345 -0.02335 0.00000 0.00000 0.00000 - C 4.40605 0.88884 0.97211 0.00440 0.03044 -0.12519 590.17537 589.20407 -35.30903 0.01943 0.00000 0.00000 0.00000 -16 -time= 338.000 (fs) Energy= -92.27981 (Hartree) Temperature= 1012.512 (Given Temp.= 761.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01789 3.52628 3.62821 0.02599 0.01772 -0.02576 262.47841 1363.98636 -1433.62412 0.01272 0.00000 0.00000 0.00000 - C 0.95541 4.38596 4.46870 -0.01771 0.01746 0.00198 742.15197 -640.09265 305.31347 -0.00730 0.00000 0.00000 0.00000 - C 0.06926 1.77800 1.81080 0.01630 0.00954 0.00143 719.82131 -612.06741 13.55815 0.00414 0.00000 0.00000 0.00000 - C 0.91545 2.67651 2.75322 0.03214 -0.01984 -0.01942 1381.30353 -955.68746 835.56089 -0.01444 0.00000 0.00000 0.00000 - C 1.77212 -0.08229 1.76031 0.06165 -0.00172 0.04836 185.31499 -10.00830 343.10095 0.00735 0.00000 0.00000 0.00000 - C 2.83790 0.82668 2.68159 -0.10580 0.04472 -0.03042 41.03499 -483.55587 1148.40541 -0.01920 0.00000 0.00000 0.00000 - C 1.83315 1.71447 3.60554 0.01068 -0.02318 0.00141 -750.19107 -235.32019 307.52413 0.00486 0.00000 0.00000 0.00000 - C 2.71606 2.55919 4.50018 -0.05002 0.06340 -0.06315 566.46395 -1258.66397 -65.07255 0.01228 0.00000 0.00000 0.00000 - C 1.76234 1.76291 -0.04166 -0.04715 0.05366 0.01626 -544.39558 957.95332 -903.91334 -0.01055 0.00000 0.00000 0.00000 - C 2.58225 2.74863 0.84954 0.02809 -0.04626 0.00630 488.26123 -650.54006 833.62542 -0.01090 0.00000 0.00000 0.00000 - C 1.74721 3.62975 1.74101 -0.00835 -0.01514 0.07095 -1195.29924 -301.98171 -263.23935 -0.00515 0.00000 0.00000 0.00000 - C 2.63619 4.57653 2.61652 0.01162 -0.06830 -0.01144 -1855.25815 1397.21143 -90.62951 0.00626 0.00000 0.00000 0.00000 - C 3.57183 1.86639 1.71422 -0.04407 -0.05185 0.04398 686.58012 1261.42471 -430.04274 0.01584 0.00000 0.00000 0.00000 - C 4.34994 2.68122 2.62376 0.03964 0.03282 0.01340 -129.45874 -789.87380 1361.28901 0.01097 0.00000 0.00000 0.00000 - C 3.42064 0.05356 -0.07843 0.05481 -0.03792 0.07201 -1229.00427 218.90210 -1398.45475 -0.02737 0.00000 0.00000 0.00000 - C 4.41235 0.89622 0.96647 -0.00909 0.02586 -0.12612 630.19654 738.31350 -563.40107 0.02048 0.00000 0.00000 0.00000 -16 -time= 339.000 (fs) Energy= -92.27820 (Hartree) Temperature= 1061.438 (Given Temp.= 760.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02171 3.54114 3.61230 0.02844 -0.00757 0.00085 381.23250 1485.65346 -1591.73181 0.01490 0.00000 0.00000 0.00000 - C 0.96235 4.38007 4.47194 -0.02274 0.02573 -0.00795 693.79247 -589.14070 324.30874 -0.00794 0.00000 0.00000 0.00000 - C 0.07740 1.77206 1.81100 0.01144 0.00839 0.00450 813.72490 -593.43684 20.10921 0.00416 0.00000 0.00000 0.00000 - C 0.93110 2.66579 2.76105 0.01464 -0.00686 -0.02982 1564.80708 -1072.59040 782.97026 -0.01590 0.00000 0.00000 0.00000 - C 1.77664 -0.08247 1.76590 0.06221 -0.01042 0.05105 451.40579 -17.85494 558.48984 0.00571 0.00000 0.00000 0.00000 - C 2.83388 0.82355 2.69219 -0.10718 0.05452 -0.04926 -402.23002 -312.50452 1060.39264 -0.01749 0.00000 0.00000 0.00000 - C 1.82584 1.71106 3.60878 0.02386 -0.02544 0.00408 -730.98395 -341.25735 324.20679 0.00823 0.00000 0.00000 0.00000 - C 2.71982 2.54883 4.49685 -0.05062 0.07253 -0.05864 376.08975 -1035.97722 -332.91550 0.01158 0.00000 0.00000 0.00000 - C 1.75472 1.77508 -0.05033 -0.04171 0.04423 0.03731 -761.29131 1216.70536 -866.85897 -0.01066 0.00000 0.00000 0.00000 - C 2.58848 2.73995 0.85843 0.02600 -0.02670 -0.00769 623.70907 -867.98766 889.16232 -0.01180 0.00000 0.00000 0.00000 - C 1.73450 3.62598 1.74127 0.00350 -0.01462 0.06859 -1271.61395 -376.41732 26.10230 -0.00436 0.00000 0.00000 0.00000 - C 2.61748 4.58811 2.61510 0.02284 -0.07670 -0.02134 -1870.48847 1158.22061 -141.85393 0.00625 0.00000 0.00000 0.00000 - C 3.57708 1.87726 1.71162 -0.04281 -0.06465 0.04971 525.37792 1086.88705 -259.94190 0.01336 0.00000 0.00000 0.00000 - C 4.35028 2.67442 2.63841 0.03853 0.04716 -0.00245 33.09850 -679.51836 1465.02618 0.01386 0.00000 0.00000 0.00000 - C 3.41023 0.05423 -0.08987 0.05464 -0.03658 0.07924 -1040.83595 66.73578 -1144.06796 -0.03081 0.00000 0.00000 0.00000 - C 4.41849 0.90495 0.95534 -0.02219 0.01808 -0.11854 614.20568 872.48306 -1113.39822 0.02092 0.00000 0.00000 0.00000 -16 -time= 340.000 (fs) Energy= -92.27687 (Hartree) Temperature= 1113.227 (Given Temp.= 759.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02685 3.55617 3.59589 0.03062 -0.03217 0.02587 513.79745 1503.05417 -1641.12357 0.01673 0.00000 0.00000 0.00000 - C 0.96857 4.37506 4.47496 -0.02637 0.03337 -0.01633 621.61517 -500.90795 301.79014 -0.00795 0.00000 0.00000 0.00000 - C 0.08629 1.76628 1.81140 0.00440 0.00713 0.00541 889.24377 -578.22927 39.80523 0.00434 0.00000 0.00000 0.00000 - C 0.94788 2.65441 2.76789 -0.00397 0.00674 -0.03935 1678.78036 -1137.46824 683.81063 -0.01639 0.00000 0.00000 0.00000 - C 1.78392 -0.08310 1.77382 0.05902 -0.01580 0.05005 728.25956 -62.54135 791.77653 0.00324 0.00000 0.00000 0.00000 - C 2.82522 0.82261 2.70108 -0.10450 0.06092 -0.06484 -865.85821 -94.05102 888.77652 -0.01561 0.00000 0.00000 0.00000 - C 1.81929 1.70646 3.61231 0.03606 -0.02488 0.00351 -654.74909 -459.84497 352.24415 0.01113 0.00000 0.00000 0.00000 - C 2.72158 2.54117 4.49095 -0.04667 0.07855 -0.04959 176.14733 -765.91217 -590.41702 0.00996 0.00000 0.00000 0.00000 - C 1.74511 1.78951 -0.05772 -0.03175 0.03074 0.05661 -961.69551 1442.88446 -738.82651 -0.00982 0.00000 0.00000 0.00000 - C 2.59603 2.72986 0.86730 0.02109 -0.00563 -0.01968 754.09218 -1009.41354 886.57011 -0.01151 0.00000 0.00000 0.00000 - C 1.72151 3.62147 1.74443 0.01487 -0.01371 0.06051 -1298.96723 -450.70384 315.38861 -0.00369 0.00000 0.00000 0.00000 - C 2.59912 4.59686 2.61274 0.03266 -0.08197 -0.02703 -1836.50522 874.11455 -236.18508 0.00550 0.00000 0.00000 0.00000 - C 3.58072 1.88577 1.71103 -0.03962 -0.07473 0.05246 363.23708 851.04774 -59.56017 0.01019 0.00000 0.00000 0.00000 - C 4.35224 2.66938 2.65345 0.03488 0.05891 -0.01825 196.47112 -504.20520 1503.63277 0.01655 0.00000 0.00000 0.00000 - C 3.40178 0.05338 -0.09836 0.05305 -0.03289 0.08225 -845.54556 -85.08334 -849.01492 -0.03326 0.00000 0.00000 0.00000 - C 4.42391 0.91472 0.93885 -0.03459 0.00670 -0.10203 541.67681 977.25997 -1648.66741 0.02058 0.00000 0.00000 0.00000 -16 -time= 341.000 (fs) Energy= -92.27588 (Hartree) Temperature= 1169.349 (Given Temp.= 758.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03343 3.57032 3.58004 0.03106 -0.05337 0.04672 658.87701 1415.17188 -1584.28905 0.01765 0.00000 0.00000 0.00000 - C 0.97387 4.37129 4.47739 -0.02810 0.03951 -0.02202 530.76879 -376.94029 242.88036 -0.00741 0.00000 0.00000 0.00000 - C 0.09565 1.76061 1.81204 -0.00427 0.00606 0.00410 936.09055 -566.90420 63.90243 0.00457 0.00000 0.00000 0.00000 - C 0.96504 2.64296 2.77329 -0.02247 0.01959 -0.04703 1715.45593 -1145.50670 540.28021 -0.01560 0.00000 0.00000 0.00000 - C 1.79391 -0.08441 1.78409 0.05164 -0.01739 0.04474 999.41426 -131.19539 1027.14761 0.00018 0.00000 0.00000 0.00000 - C 2.81190 0.82420 2.70752 -0.09613 0.06243 -0.07519 -1331.92310 158.51281 644.68051 -0.01381 0.00000 0.00000 0.00000 - C 1.81406 1.70067 3.61609 0.04669 -0.02063 -0.00095 -523.78994 -579.23674 378.22723 0.01312 0.00000 0.00000 0.00000 - C 2.72144 2.53656 4.48278 -0.03854 0.08128 -0.03657 -14.08222 -460.58863 -817.26260 0.00761 0.00000 0.00000 0.00000 - C 1.73385 1.80568 -0.06296 -0.01727 0.01346 0.07280 -1125.27498 1617.31019 -524.31461 -0.00792 0.00000 0.00000 0.00000 - C 2.60469 2.71920 0.87562 0.01384 0.01546 -0.02905 866.72622 -1065.35369 832.09770 -0.00976 0.00000 0.00000 0.00000 - C 1.70873 3.61624 1.75022 0.02551 -0.01231 0.04731 -1277.40725 -522.90225 579.61907 -0.00356 0.00000 0.00000 0.00000 - C 2.58154 4.60243 2.60916 0.04020 -0.08373 -0.02778 -1757.23516 557.17432 -357.09107 0.00409 0.00000 0.00000 0.00000 - C 3.58280 1.89141 1.71262 -0.03545 -0.08142 0.05205 208.53013 563.77812 159.00088 0.00666 0.00000 0.00000 0.00000 - C 4.35573 2.66665 2.66819 0.02858 0.06754 -0.03329 349.38207 -273.05673 1474.67105 0.01880 0.00000 0.00000 0.00000 - C 3.39528 0.05111 -0.10366 0.05030 -0.02706 0.08099 -649.27599 -226.26887 -530.30013 -0.03415 0.00000 0.00000 0.00000 - C 4.42805 0.92508 0.91756 -0.04628 -0.00812 -0.07723 413.74369 1036.00617 -2129.24959 0.01951 0.00000 0.00000 0.00000 -16 -time= 342.000 (fs) Energy= -92.27493 (Hartree) Temperature= 1227.692 (Given Temp.= 757.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04152 3.58265 3.56569 0.02824 -0.06911 0.06146 808.95426 1232.92347 -1435.18424 0.01728 0.00000 0.00000 0.00000 - C 0.97816 4.36906 4.47897 -0.02776 0.04361 -0.02441 428.79142 -222.68515 157.81724 -0.00637 0.00000 0.00000 0.00000 - C 0.10511 1.75502 1.81287 -0.01390 0.00516 0.00086 946.13500 -558.66469 83.08980 0.00466 0.00000 0.00000 0.00000 - C 0.98176 2.63198 2.77689 -0.03957 0.03030 -0.05197 1672.28454 -1097.67509 359.09473 -0.01360 0.00000 0.00000 0.00000 - C 1.80637 -0.08649 1.79654 0.04013 -0.01544 0.03510 1245.94689 -208.38514 1245.48749 -0.00300 0.00000 0.00000 0.00000 - C 2.79415 0.82845 2.71101 -0.08072 0.05820 -0.07875 -1774.65546 424.83448 348.44418 -0.01240 0.00000 0.00000 0.00000 - C 1.81062 1.69383 3.61994 0.05510 -0.01200 -0.00947 -343.24759 -683.34691 385.58292 0.01423 0.00000 0.00000 0.00000 - C 2.71968 2.53523 4.47283 -0.02698 0.08054 -0.02047 -176.04208 -133.57032 -994.85942 0.00461 0.00000 0.00000 0.00000 - C 1.72155 1.82290 -0.06530 0.00082 -0.00655 0.08470 -1230.95965 1721.46962 -234.33456 -0.00524 0.00000 0.00000 0.00000 - C 2.61420 2.70888 0.88297 0.00547 0.03496 -0.03542 950.72900 -1032.45693 734.99555 -0.00670 0.00000 0.00000 0.00000 - C 1.69665 3.61034 1.75818 0.03522 -0.01061 0.03017 -1208.11363 -590.41951 795.45383 -0.00393 0.00000 0.00000 0.00000 - C 2.56514 4.60465 2.60432 0.04529 -0.08173 -0.02364 -1640.53799 222.05217 -484.14844 0.00228 0.00000 0.00000 0.00000 - C 3.58346 1.89379 1.71644 -0.03122 -0.08402 0.04824 66.14243 238.54299 382.23481 0.00320 0.00000 0.00000 0.00000 - C 4.36053 2.66667 2.68198 0.02006 0.07246 -0.04658 479.87845 1.88802 1378.87141 0.02051 0.00000 0.00000 0.00000 - C 3.39071 0.04765 -0.10572 0.04671 -0.01933 0.07562 -457.31100 -346.86645 -206.13541 -0.03322 0.00000 0.00000 0.00000 - C 4.43037 0.93540 0.89240 -0.05745 -0.02568 -0.04555 232.00542 1032.35941 -2516.40989 0.01769 0.00000 0.00000 0.00000 -16 -time= 343.000 (fs) Energy= -92.27334 (Hartree) Temperature= 1280.315 (Given Temp.= 756.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05102 3.59242 3.55352 0.02150 -0.07812 0.06917 949.67511 976.93512 -1216.96075 0.01566 0.00000 0.00000 0.00000 - C 0.98141 4.36860 4.47957 -0.02549 0.04543 -0.02349 324.36237 -46.20531 59.87937 -0.00500 0.00000 0.00000 0.00000 - C 0.11425 1.74950 1.81376 -0.02373 0.00452 -0.00363 913.99175 -552.56803 89.01148 0.00433 0.00000 0.00000 0.00000 - C 0.99729 2.62197 2.77840 -0.05418 0.03810 -0.05376 1552.53412 -1001.04325 151.14291 -0.01049 0.00000 0.00000 0.00000 - C 1.82086 -0.08928 1.81081 0.02486 -0.01051 0.02148 1448.50581 -279.02260 1426.83025 -0.00600 0.00000 0.00000 0.00000 - C 2.77254 0.83525 2.71129 -0.05765 0.04816 -0.07517 -2161.58602 680.23707 27.96667 -0.01143 0.00000 0.00000 0.00000 - C 1.80941 1.68631 3.62351 0.06039 0.00080 -0.02123 -121.58642 -752.63260 356.52112 0.01464 0.00000 0.00000 0.00000 - C 2.71674 2.53723 4.46175 -0.01310 0.07640 -0.00253 -293.82392 200.12028 -1107.96621 0.00125 0.00000 0.00000 0.00000 - C 1.70893 1.84031 -0.06416 0.02078 -0.02739 0.09153 -1261.19126 1741.08051 114.26422 -0.00223 0.00000 0.00000 0.00000 - C 2.62420 2.69973 0.88904 -0.00271 0.05124 -0.03852 999.91342 -914.48114 606.73872 -0.00284 0.00000 0.00000 0.00000 - C 1.68572 3.60383 1.76762 0.04384 -0.00890 0.01079 -1093.51560 -651.29911 943.78561 -0.00450 0.00000 0.00000 0.00000 - C 2.55018 4.60350 2.59836 0.04811 -0.07630 -0.01535 -1495.62058 -114.60155 -596.48600 0.00004 0.00000 0.00000 0.00000 - C 3.58284 1.89272 1.72239 -0.02789 -0.08199 0.04090 -62.74490 -107.24939 594.93180 0.00035 0.00000 0.00000 0.00000 - C 4.36631 2.66973 2.69420 0.01011 0.07308 -0.05702 577.28564 305.44056 1221.55448 0.02167 0.00000 0.00000 0.00000 - C 3.38797 0.04327 -0.10467 0.04262 -0.01001 0.06653 -273.92573 -437.59735 105.18297 -0.03048 0.00000 0.00000 0.00000 - C 4.43034 0.94493 0.86463 -0.06776 -0.04452 -0.00964 -2.27377 952.88677 -2776.39663 0.01502 0.00000 0.00000 0.00000 -16 -time= 344.000 (fs) Energy= -92.27033 (Hartree) Temperature= 1315.243 (Given Temp.= 755.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06165 3.59916 3.54394 0.01136 -0.08058 0.07038 1063.49487 674.33380 -957.85161 0.01276 0.00000 0.00000 0.00000 - C 0.98366 4.37003 4.47920 -0.02168 0.04502 -0.01971 225.84296 142.81552 -36.96685 -0.00330 0.00000 0.00000 0.00000 - C 0.12263 1.74402 1.81452 -0.03300 0.00415 -0.00870 837.55550 -547.45381 76.02587 0.00332 0.00000 0.00000 0.00000 - C 1.01093 2.61330 2.77770 -0.06553 0.04237 -0.05220 1364.60690 -866.56521 -70.15196 -0.00629 0.00000 0.00000 0.00000 - C 1.83675 -0.09258 1.82633 0.00642 -0.00353 0.00456 1588.87072 -330.01448 1552.39392 -0.00838 0.00000 0.00000 0.00000 - C 2.74797 0.84424 2.70843 -0.02747 0.03346 -0.06534 -2456.87207 898.84664 -286.02875 -0.01081 0.00000 0.00000 0.00000 - C 1.81069 1.67863 3.62628 0.06142 0.01669 -0.03431 128.26529 -768.08662 276.54981 0.01444 0.00000 0.00000 0.00000 - C 2.71318 2.54248 4.45028 0.00185 0.06890 0.01593 -355.91612 524.94952 -1146.25942 -0.00209 0.00000 0.00000 0.00000 - C 1.69688 1.85701 -0.05916 0.04007 -0.04669 0.09284 -1205.63715 1669.96295 500.28102 0.00067 0.00000 0.00000 0.00000 - C 2.63434 2.69250 0.89365 -0.00959 0.06309 -0.03810 1013.62471 -722.83197 460.62225 0.00131 0.00000 0.00000 0.00000 - C 1.67634 3.59678 1.77774 0.05108 -0.00747 -0.00923 -937.26576 -704.85541 1012.52427 -0.00526 0.00000 0.00000 0.00000 - C 2.53687 4.59913 2.59160 0.04929 -0.06797 -0.00407 -1331.53884 -436.85934 -675.66716 -0.00263 0.00000 0.00000 0.00000 - C 3.58103 1.88819 1.73020 -0.02587 -0.07507 0.03025 -180.99382 -453.15853 781.00964 -0.00164 0.00000 0.00000 0.00000 - C 4.37265 2.67592 2.70433 -0.00015 0.06886 -0.06357 634.13343 619.00331 1013.38810 0.02233 0.00000 0.00000 0.00000 - C 3.38695 0.03836 -0.10081 0.03812 0.00023 0.05432 -102.27295 -490.43874 386.28961 -0.02615 0.00000 0.00000 0.00000 - C 4.42749 0.95284 0.83577 -0.07638 -0.06227 0.02717 -285.89768 790.35236 -2886.15873 0.01173 0.00000 0.00000 0.00000 -16 -time= 345.000 (fs) Energy= -92.26544 (Hartree) Temperature= 1321.874 (Given Temp.= 754.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07300 3.60269 3.53709 -0.00090 -0.07752 0.06662 1134.80390 352.73054 -685.09565 0.00891 0.00000 0.00000 0.00000 - C 0.98507 4.37337 4.47800 -0.01696 0.04250 -0.01389 140.25510 334.42603 -120.26526 -0.00122 0.00000 0.00000 0.00000 - C 0.12981 1.73860 1.81493 -0.04118 0.00408 -0.01372 718.35787 -542.13250 41.31138 0.00184 0.00000 0.00000 0.00000 - C 1.02214 2.60622 2.77480 -0.07313 0.04305 -0.04757 1121.18095 -708.58289 -290.00731 -0.00194 0.00000 0.00000 0.00000 - C 1.85326 -0.09610 1.84240 -0.01405 0.00442 -0.01452 1651.28551 -351.94998 1606.12314 -0.00984 0.00000 0.00000 0.00000 - C 2.72170 0.85483 2.70277 0.00763 0.01637 -0.05107 -2626.66585 1059.07013 -565.64145 -0.01036 0.00000 0.00000 0.00000 - C 1.81457 1.67147 3.62767 0.05673 0.03364 -0.04605 387.93080 -715.28909 139.24026 0.01388 0.00000 0.00000 0.00000 - C 2.70962 2.55073 4.43923 0.01659 0.05833 0.03354 -356.10761 824.95617 -1105.34853 -0.00512 0.00000 0.00000 0.00000 - C 1.68623 1.87213 -0.05016 0.05621 -0.06223 0.08840 -1065.06717 1512.32778 899.54736 0.00318 0.00000 0.00000 0.00000 - C 2.64430 2.68775 0.89676 -0.01440 0.06981 -0.03434 996.22549 -475.01862 311.57780 0.00517 0.00000 0.00000 0.00000 - C 1.66890 3.58926 1.78771 0.05666 -0.00635 -0.02843 -744.68054 -751.64603 996.54082 -0.00544 0.00000 0.00000 0.00000 - C 2.52531 4.59183 2.58452 0.04957 -0.05745 0.00881 -1155.24423 -730.56764 -707.85397 -0.00561 0.00000 0.00000 0.00000 - C 3.57809 1.88042 1.73945 -0.02527 -0.06359 0.01684 -293.20356 -776.94544 924.87679 -0.00257 0.00000 0.00000 0.00000 - C 4.37912 2.68512 2.71203 -0.00932 0.05933 -0.06543 647.71725 920.96114 770.22710 0.02211 0.00000 0.00000 0.00000 - C 3.38750 0.03336 -0.09459 0.03338 0.01077 0.03963 54.82191 -500.23495 621.98271 -0.02049 0.00000 0.00000 0.00000 - C 4.42137 0.95832 0.80740 -0.08149 -0.07658 0.06178 -611.60981 547.89537 -2837.21520 0.00750 0.00000 0.00000 0.00000 -16 -time= 346.000 (fs) Energy= -92.25887 (Hartree) Temperature= 1296.636 (Given Temp.= 753.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08454 3.60305 3.53289 -0.01362 -0.07063 0.05968 1153.38581 36.36122 -420.60527 0.00416 0.00000 0.00000 0.00000 - C 0.98579 4.37856 4.47619 -0.01188 0.03803 -0.00698 72.19846 518.84615 -180.80518 0.00103 0.00000 0.00000 0.00000 - C 0.13542 1.73325 1.81478 -0.04803 0.00442 -0.01817 560.58054 -535.40907 -15.30125 0.00014 0.00000 0.00000 0.00000 - C 1.03052 2.60079 2.76985 -0.07701 0.04057 -0.04039 837.91467 -542.42574 -494.48190 0.00237 0.00000 0.00000 0.00000 - C 1.86951 -0.09950 1.85816 -0.03489 0.01239 -0.03433 1625.17511 -340.05480 1577.00505 -0.01048 0.00000 0.00000 0.00000 - C 2.69524 0.86631 2.69487 0.04448 -0.00064 -0.03463 -2646.63134 1148.68169 -790.19683 -0.00915 0.00000 0.00000 0.00000 - C 1.82089 1.66559 3.62716 0.04526 0.04923 -0.05375 632.43922 -588.55805 -50.45932 0.01297 0.00000 0.00000 0.00000 - C 2.70668 2.56158 4.42936 0.02984 0.04526 0.04916 -293.88358 1085.12396 -987.26234 -0.00761 0.00000 0.00000 0.00000 - C 1.67771 1.88496 -0.03730 0.06753 -0.07225 0.07803 -851.39327 1282.70357 1286.21234 0.00511 0.00000 0.00000 0.00000 - C 2.65385 2.68583 0.89850 -0.01709 0.07135 -0.02763 955.74336 -192.55963 174.19701 0.00863 0.00000 0.00000 0.00000 - C 1.66367 3.58134 1.79668 0.06017 -0.00536 -0.04587 -522.81191 -792.60081 897.35128 -0.00514 0.00000 0.00000 0.00000 - C 2.51560 4.58198 2.57767 0.04933 -0.04559 0.02205 -971.07774 -984.48781 -685.19442 -0.00865 0.00000 0.00000 0.00000 - C 3.57405 1.86985 1.74958 -0.02549 -0.04840 0.00175 -404.50963 -1057.39058 1013.26961 -0.00288 0.00000 0.00000 0.00000 - C 4.38534 2.69700 2.71716 -0.01635 0.04453 -0.06213 621.55787 1187.21384 512.08393 0.02092 0.00000 0.00000 0.00000 - C 3.38945 0.02871 -0.08659 0.02839 0.02084 0.02336 195.25497 -464.76334 799.57458 -0.01409 0.00000 0.00000 0.00000 - C 4.41173 0.96071 0.78105 -0.08083 -0.08532 0.09071 -963.94253 239.31942 -2635.38729 0.00266 0.00000 0.00000 0.00000 -16 -time= 347.000 (fs) Energy= -92.25131 (Hartree) Temperature= 1245.467 (Given Temp.= 752.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09570 3.60048 3.53109 -0.02523 -0.06111 0.05104 1116.45525 -257.13405 -179.16914 -0.00110 0.00000 0.00000 0.00000 - C 0.98603 4.38543 4.47405 -0.00698 0.03166 0.00029 23.94404 686.76532 -213.23163 0.00343 0.00000 0.00000 0.00000 - C 0.13912 1.72799 1.81386 -0.05342 0.00533 -0.02160 369.96875 -525.77337 -91.57755 -0.00130 0.00000 0.00000 0.00000 - C 1.03583 2.59697 2.76313 -0.07736 0.03566 -0.03163 531.22123 -382.17467 -671.63614 0.00596 0.00000 0.00000 0.00000 - C 1.88459 -0.10244 1.87277 -0.05464 0.01988 -0.05348 1507.65708 -293.81123 1460.70848 -0.01041 0.00000 0.00000 0.00000 - C 2.67017 0.87798 2.68539 0.07995 -0.01615 -0.01793 -2506.56814 1166.14767 -948.41741 -0.00651 0.00000 0.00000 0.00000 - C 1.82922 1.66166 3.62441 0.02690 0.06147 -0.05569 832.08511 -392.95757 -275.70873 0.01155 0.00000 0.00000 0.00000 - C 2.70494 2.57451 4.42136 0.04057 0.03034 0.06166 -174.45209 1292.92188 -799.47246 -0.00946 0.00000 0.00000 0.00000 - C 1.67187 1.89500 -0.02097 0.07335 -0.07595 0.06210 -584.37091 1003.88011 1633.50367 0.00634 0.00000 0.00000 0.00000 - C 2.66286 2.68685 0.89912 -0.01800 0.06797 -0.01867 900.95002 102.06199 61.75485 0.01147 0.00000 0.00000 0.00000 - C 1.66086 3.57306 1.80389 0.06133 -0.00416 -0.06080 -280.83501 -828.17760 721.28084 -0.00418 0.00000 0.00000 0.00000 - C 2.50778 4.57007 2.57162 0.04902 -0.03303 0.03462 -781.99027 -1191.10234 -605.25553 -0.01166 0.00000 0.00000 0.00000 - C 3.56887 1.85708 1.75996 -0.02578 -0.03070 -0.01388 -517.69090 -1276.97736 1037.76909 -0.00298 0.00000 0.00000 0.00000 - C 4.39098 2.71093 2.71977 -0.02054 0.02517 -0.05393 564.10707 1393.72813 261.58499 0.01885 0.00000 0.00000 0.00000 - C 3.39262 0.02486 -0.07749 0.02303 0.02956 0.00632 317.03076 -385.45934 910.49284 -0.00776 0.00000 0.00000 0.00000 - C 4.39855 0.95959 0.75802 -0.07267 -0.08736 0.11232 -1317.51200 -111.93755 -2302.62617 -0.00224 0.00000 0.00000 0.00000 -16 -time= 348.000 (fs) Energy= -92.24364 (Hartree) Temperature= 1179.619 (Given Temp.= 751.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10598 3.59533 3.53140 -0.03484 -0.04992 0.04177 1028.10260 -515.11783 30.58711 -0.00621 0.00000 0.00000 0.00000 - C 0.98598 4.39372 4.47190 -0.00265 0.02334 0.00736 -4.64780 829.21894 -215.38061 0.00594 0.00000 0.00000 0.00000 - C 0.14065 1.72288 1.81203 -0.05747 0.00691 -0.02368 153.10370 -511.03201 -183.10560 -0.00217 0.00000 0.00000 0.00000 - C 1.03800 2.59458 2.75500 -0.07454 0.02928 -0.02246 217.03282 -238.94163 -813.58899 0.00819 0.00000 0.00000 0.00000 - C 1.89761 -0.10459 1.88537 -0.07174 0.02666 -0.07061 1302.62765 -215.02218 1259.49137 -0.01019 0.00000 0.00000 0.00000 - C 2.64806 0.88914 2.67501 0.11125 -0.02953 -0.00220 -2210.73505 1116.59709 -1037.43349 -0.00212 0.00000 0.00000 0.00000 - C 1.83878 1.66023 3.61929 0.00310 0.06941 -0.05180 956.63053 -142.40123 -511.97596 0.00961 0.00000 0.00000 0.00000 - C 2.70486 2.58890 4.41582 0.04800 0.01427 0.07047 -7.94372 1438.92148 -554.72446 -0.01048 0.00000 0.00000 0.00000 - C 1.66899 1.90202 -0.00180 0.07409 -0.07363 0.04164 -287.44153 702.85053 1916.30393 0.00695 0.00000 0.00000 0.00000 - C 2.67126 2.69072 0.89897 -0.01780 0.06035 -0.00840 839.52323 387.06045 -15.27052 0.01347 0.00000 0.00000 0.00000 - C 1.66057 3.56448 1.80868 0.05997 -0.00242 -0.07268 -29.42396 -857.45661 478.57616 -0.00254 0.00000 0.00000 0.00000 - C 2.50189 4.55661 2.56692 0.04874 -0.02039 0.04572 -589.33447 -1346.03927 -470.26951 -0.01467 0.00000 0.00000 0.00000 - C 3.56255 1.84284 1.76991 -0.02533 -0.01193 -0.02887 -632.66220 -1423.50069 995.22124 -0.00301 0.00000 0.00000 0.00000 - C 4.39585 2.72613 2.72018 -0.02208 0.00270 -0.04179 487.07133 1519.70398 40.64573 0.01586 0.00000 0.00000 0.00000 - C 3.39680 0.02218 -0.06799 0.01723 0.03610 -0.01057 417.81482 -267.70569 950.17572 -0.00179 0.00000 0.00000 0.00000 - C 4.38216 0.95482 0.73933 -0.05661 -0.08269 0.12676 -1639.71795 -477.13534 -1869.25211 -0.00685 0.00000 0.00000 0.00000 -16 -time= 349.000 (fs) Energy= -92.23675 (Hartree) Temperature= 1111.733 (Given Temp.= 750.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11495 3.58804 3.53345 -0.04191 -0.03738 0.03244 896.58876 -729.12679 204.61049 -0.01081 0.00000 0.00000 0.00000 - C 0.98583 4.40309 4.47002 0.00063 0.01318 0.01392 -15.56575 937.43190 -187.68540 0.00843 0.00000 0.00000 0.00000 - C 0.13981 1.71799 1.80919 -0.06025 0.00925 -0.02412 -83.89278 -488.47166 -284.19432 -0.00242 0.00000 0.00000 0.00000 - C 1.03710 2.59338 2.74582 -0.06915 0.02227 -0.01405 -90.17713 -119.80282 -917.69761 0.00914 0.00000 0.00000 0.00000 - C 1.90783 -0.10566 1.89518 -0.08481 0.03292 -0.08462 1021.07157 -106.47244 981.72814 -0.01018 0.00000 0.00000 0.00000 - C 2.63030 0.89923 2.66441 0.13620 -0.04076 0.01198 -1776.12832 1008.51711 -1060.12989 0.00337 0.00000 0.00000 0.00000 - C 1.84860 1.66168 3.61194 -0.02307 0.07310 -0.04335 982.03256 144.96908 -734.28079 0.00759 0.00000 0.00000 0.00000 - C 2.70678 2.60407 4.41313 0.05156 -0.00221 0.07515 191.88920 1517.26459 -268.82320 -0.01062 0.00000 0.00000 0.00000 - C 1.66917 1.90608 0.01934 0.07084 -0.06647 0.01797 17.31284 405.92899 2114.14593 0.00699 0.00000 0.00000 0.00000 - C 2.67902 2.69716 0.89846 -0.01713 0.04905 0.00206 776.46493 643.56728 -50.61009 0.01468 0.00000 0.00000 0.00000 - C 1.66277 3.55570 1.81050 0.05606 0.00033 -0.08089 219.91136 -878.22269 182.15377 -0.00048 0.00000 0.00000 0.00000 - C 2.49795 4.54213 2.56405 0.04847 -0.00819 0.05473 -393.96038 -1447.87909 -286.26546 -0.01753 0.00000 0.00000 0.00000 - C 3.55509 1.82793 1.77879 -0.02348 0.00660 -0.04200 -746.02922 -1491.11925 887.74008 -0.00324 0.00000 0.00000 0.00000 - C 4.39987 2.74164 2.71885 -0.02151 -0.02097 -0.02727 401.65268 1550.93724 -132.87924 0.01230 0.00000 0.00000 0.00000 - C 3.40175 0.02098 -0.05881 0.01077 0.03966 -0.02652 495.07972 -120.54241 918.26230 0.00338 0.00000 0.00000 0.00000 - C 4.36320 0.94655 0.72567 -0.03388 -0.07209 0.13519 -1896.25006 -826.97904 -1366.07471 -0.01060 0.00000 0.00000 0.00000 -16 -time= 350.000 (fs) Energy= -92.23162 (Hartree) Temperature= 1055.087 (Given Temp.= 749.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12227 3.57912 3.53686 -0.04637 -0.02383 0.02342 732.58334 -892.26681 341.64346 -0.01470 0.00000 0.00000 0.00000 - C 0.98570 4.41312 4.46870 0.00266 0.00133 0.01963 -12.94408 1003.18825 -132.08929 0.01076 0.00000 0.00000 0.00000 - C 0.13646 1.71344 1.80531 -0.06168 0.01225 -0.02268 -335.15289 -455.05764 -387.81259 -0.00214 0.00000 0.00000 0.00000 - C 1.03332 2.59310 2.73596 -0.06176 0.01544 -0.00741 -378.51516 -28.12658 -986.57504 0.00904 0.00000 0.00000 0.00000 - C 1.91463 -0.10536 1.90159 -0.09302 0.03905 -0.09465 680.09892 29.64132 640.76858 -0.01026 0.00000 0.00000 0.00000 - C 2.61801 0.90773 2.65419 0.15265 -0.04989 0.02448 -1229.62628 850.81414 -1022.36883 0.00896 0.00000 0.00000 0.00000 - C 1.85757 1.66619 3.60271 -0.04778 0.07295 -0.03228 897.30071 450.95179 -922.93544 0.00588 0.00000 0.00000 0.00000 - C 2.71087 2.61933 4.41353 0.05090 -0.01823 0.07547 408.59382 1525.56025 40.47225 -0.01017 0.00000 0.00000 0.00000 - C 1.67229 1.90743 0.04146 0.06509 -0.05596 -0.00715 312.19924 134.57818 2212.43318 0.00639 0.00000 0.00000 0.00000 - C 2.68617 2.70571 0.89803 -0.01649 0.03491 0.01178 714.11926 855.17937 -42.79200 0.01544 0.00000 0.00000 0.00000 - C 1.66732 3.54684 1.80898 0.04975 0.00427 -0.08486 455.64388 -886.27414 -152.27071 0.00165 0.00000 0.00000 0.00000 - C 2.49598 4.52716 2.56343 0.04805 0.00321 0.06109 -196.68180 -1497.71883 -62.09812 -0.01991 0.00000 0.00000 0.00000 - C 3.54657 1.81313 1.78602 -0.01969 0.02352 -0.05243 -851.85554 -1479.97284 722.90351 -0.00366 0.00000 0.00000 0.00000 - C 4.40304 2.75646 2.71637 -0.01951 -0.04357 -0.01229 316.88768 1481.61917 -247.92873 0.00843 0.00000 0.00000 0.00000 - C 3.40721 0.02141 -0.05062 0.00370 0.03962 -0.04059 545.59192 43.44361 818.13635 0.00759 0.00000 0.00000 0.00000 - C 4.34261 0.93519 0.71747 -0.00697 -0.05695 0.13891 -2058.24302 -1135.55923 -819.48660 -0.01330 0.00000 0.00000 0.00000 -16 -time= 351.000 (fs) Energy= -92.22934 (Hartree) Temperature= 1024.791 (Given Temp.= 748.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12775 3.56912 3.54128 -0.04818 -0.00961 0.01476 547.21257 -999.54979 442.19270 -0.01772 0.00000 0.00000 0.00000 - C 0.98568 4.42332 4.46818 0.00322 -0.01161 0.02433 -1.90983 1019.05948 -51.93761 0.01273 0.00000 0.00000 0.00000 - C 0.13051 1.70936 1.80045 -0.06169 0.01587 -0.01925 -594.58260 -408.12305 -485.94367 -0.00149 0.00000 0.00000 0.00000 - C 1.02693 2.59347 2.72568 -0.05303 0.00934 -0.00313 -638.70833 36.23878 -1027.16905 0.00810 0.00000 0.00000 0.00000 - C 1.91763 -0.10343 1.90413 -0.09591 0.04544 -0.10027 300.42715 192.68056 253.67497 -0.01010 0.00000 0.00000 0.00000 - C 2.61193 0.91426 2.64488 0.15927 -0.05720 0.03557 -607.31809 652.35223 -930.81524 0.01393 0.00000 0.00000 0.00000 - C 1.86465 1.67378 3.59205 -0.06765 0.06929 -0.02045 707.70487 758.95114 -1066.23411 0.00465 0.00000 0.00000 0.00000 - C 2.71711 2.63398 4.41708 0.04599 -0.03290 0.07137 624.21568 1465.25554 354.31458 -0.00955 0.00000 0.00000 0.00000 - C 1.67815 1.90647 0.06351 0.05818 -0.04356 -0.03181 585.81740 -96.11994 2204.32024 0.00517 0.00000 0.00000 0.00000 - C 2.69269 2.71580 0.89809 -0.01622 0.01870 0.01975 652.71964 1009.07964 5.61020 0.01609 0.00000 0.00000 0.00000 - C 1.67399 3.53807 1.80391 0.04121 0.00947 -0.08393 666.94438 -876.72739 -506.43669 0.00367 0.00000 0.00000 0.00000 - C 2.49600 4.51217 2.56534 0.04716 0.01341 0.06444 1.15313 -1498.57778 190.98886 -0.02187 0.00000 0.00000 0.00000 - C 3.53715 1.79917 1.79114 -0.01380 0.03800 -0.05933 -941.90090 -1396.28114 512.04696 -0.00378 0.00000 0.00000 0.00000 - C 4.40543 2.76961 2.71335 -0.01672 -0.06332 0.00141 239.03762 1315.59959 -301.52141 0.00436 0.00000 0.00000 0.00000 - C 3.41287 0.02350 -0.04405 -0.00376 0.03566 -0.05194 566.43052 208.97531 657.38405 0.01123 0.00000 0.00000 0.00000 - C 4.32154 0.92136 0.71497 0.02152 -0.03864 0.13880 -2107.24322 -1382.81317 -250.47479 -0.01539 0.00000 0.00000 0.00000 -16 -time= 352.000 (fs) Energy= -92.23078 (Hartree) Temperature= 1035.490 (Given Temp.= 747.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.13127 3.55864 3.54636 -0.04750 0.00486 0.00639 351.93660 -1047.52939 507.15126 -0.01984 0.00000 0.00000 0.00000 - C 0.98579 4.43312 4.46867 0.00242 -0.02477 0.02780 11.55501 979.97308 48.57831 0.01394 0.00000 0.00000 0.00000 - C 0.12196 1.70591 1.79475 -0.06000 0.01970 -0.01383 -855.70213 -345.26081 -570.09838 -0.00063 0.00000 0.00000 0.00000 - C 1.01829 2.59422 2.71519 -0.04358 0.00419 -0.00135 -864.23330 75.75130 -1048.99079 0.00659 0.00000 0.00000 0.00000 - C 1.91668 -0.09960 1.90252 -0.09361 0.05195 -0.10109 -95.15350 383.41581 -160.59264 -0.00958 0.00000 0.00000 0.00000 - C 2.61242 0.91847 2.63697 0.15549 -0.06259 0.04557 48.92396 420.84091 -791.13385 0.01773 0.00000 0.00000 0.00000 - C 1.86898 1.68432 3.58045 -0.08045 0.06212 -0.00911 432.93467 1053.54134 -1160.30020 0.00370 0.00000 0.00000 0.00000 - C 2.72531 2.64739 4.42361 0.03685 -0.04525 0.06286 820.58008 1341.57288 653.56976 -0.00881 0.00000 0.00000 0.00000 - C 1.68647 1.90369 0.08441 0.05112 -0.03074 -0.05436 832.47153 -277.36342 2090.93290 0.00372 0.00000 0.00000 0.00000 - C 2.69860 2.72676 0.89897 -0.01636 0.00124 0.02507 591.05476 1095.76609 87.60095 0.01667 0.00000 0.00000 0.00000 - C 1.68243 3.52962 1.79532 0.03056 0.01599 -0.07752 843.85610 -844.45612 -859.31274 0.00538 0.00000 0.00000 0.00000 - C 2.49797 4.49762 2.56994 0.04551 0.02211 0.06432 197.09681 -1455.23676 460.11400 -0.02339 0.00000 0.00000 0.00000 - C 3.52708 1.78667 1.79384 -0.00571 0.04944 -0.06251 -1007.11533 -1249.97423 269.95964 -0.00335 0.00000 0.00000 0.00000 - C 4.40714 2.78026 2.71037 -0.01337 -0.07877 0.01238 171.76265 1064.31981 -298.31520 0.00020 0.00000 0.00000 0.00000 - C 3.41843 0.02709 -0.03958 -0.01099 0.02797 -0.05956 555.74302 359.23391 447.21606 0.01445 0.00000 0.00000 0.00000 - C 4.30118 0.90582 0.71820 0.04923 -0.01847 0.13489 -2035.71093 -1554.59439 323.62093 -0.01677 0.00000 0.00000 0.00000 -16 -time= 353.000 (fs) Energy= -92.23623 (Hartree) Temperature= 1096.161 (Given Temp.= 746.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.13284 3.54830 3.55173 -0.04452 0.01897 -0.00161 157.46444 -1034.59773 537.31190 -0.02116 0.00000 0.00000 0.00000 - C 0.98601 4.44196 4.47031 0.00042 -0.03696 0.02969 21.78831 884.48487 164.28958 0.01408 0.00000 0.00000 0.00000 - C 0.11085 1.70325 1.78844 -0.05624 0.02318 -0.00652 -1110.69637 -265.72706 -631.56206 0.00029 0.00000 0.00000 0.00000 - C 1.00778 2.59516 2.70457 -0.03409 0.00009 -0.00164 -1051.14116 93.93479 -1062.07912 0.00497 0.00000 0.00000 0.00000 - C 1.91184 -0.09358 1.89671 -0.08646 0.05790 -0.09678 -484.16329 601.99686 -581.19301 -0.00871 0.00000 0.00000 0.00000 - C 2.61937 0.92011 2.63089 0.14158 -0.06588 0.05457 694.56944 164.39528 -607.71268 0.02016 0.00000 0.00000 0.00000 - C 1.87000 1.69751 3.56839 -0.08518 0.05152 0.00128 102.33486 1319.11336 -1206.39700 0.00281 0.00000 0.00000 0.00000 - C 2.73511 2.65903 4.43280 0.02374 -0.05426 0.05010 979.47333 1163.67696 919.10067 -0.00799 0.00000 0.00000 0.00000 - C 1.69698 1.89963 0.10322 0.04433 -0.01883 -0.07339 1050.62985 -406.62431 1880.33923 0.00230 0.00000 0.00000 0.00000 - C 2.70388 2.73785 0.90089 -0.01680 -0.01662 0.02692 527.49605 1109.01612 192.27175 0.01717 0.00000 0.00000 0.00000 - C 1.69220 3.52179 1.78345 0.01803 0.02352 -0.06547 976.78066 -783.88780 -1187.10570 0.00628 0.00000 0.00000 0.00000 - C 2.50184 4.48388 2.57725 0.04281 0.02915 0.06070 387.44118 -1373.64227 730.31643 -0.02408 0.00000 0.00000 0.00000 - C 3.51670 1.77613 1.79396 0.00435 0.05772 -0.06176 -1037.92617 -1053.52689 12.52843 -0.00234 0.00000 0.00000 0.00000 - C 4.40832 2.78771 2.70788 -0.00962 -0.08932 0.01961 117.63435 745.37731 -249.06516 -0.00384 0.00000 0.00000 0.00000 - C 3.42357 0.03188 -0.03755 -0.01688 0.01727 -0.06236 514.21350 478.11107 203.29624 0.01701 0.00000 0.00000 0.00000 - C 4.28272 0.88940 0.72706 0.07415 0.00214 0.12656 -1845.89897 -1642.10054 885.66049 -0.01697 0.00000 0.00000 0.00000 -16 -time= 354.000 (fs) Energy= -92.24504 (Hartree) Temperature= 1204.609 (Given Temp.= 745.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.13258 3.53868 3.55707 -0.03954 0.03206 -0.00920 -26.13867 -961.56075 533.63647 -0.02181 0.00000 0.00000 0.00000 - C 0.98625 4.44932 4.47320 -0.00247 -0.04679 0.02952 23.73672 736.22632 288.32362 0.01307 0.00000 0.00000 0.00000 - C 0.09735 1.70154 1.78181 -0.05003 0.02565 0.00242 -1349.91197 -170.96522 -662.04398 0.00115 0.00000 0.00000 0.00000 - C 0.99580 2.59611 2.69383 -0.02512 -0.00292 -0.00342 -1198.18695 94.93885 -1074.71965 0.00369 0.00000 0.00000 0.00000 - C 1.90339 -0.08512 1.88685 -0.07493 0.06191 -0.08703 -845.18197 845.48681 -985.60381 -0.00762 0.00000 0.00000 0.00000 - C 2.63222 0.91903 2.62704 0.11873 -0.06638 0.06194 1285.46317 -107.74393 -384.80719 0.02127 0.00000 0.00000 0.00000 - C 1.86750 1.71291 3.55631 -0.08201 0.03750 0.01092 -250.17307 1540.09975 -1207.70481 0.00196 0.00000 0.00000 0.00000 - C 2.74594 2.66848 4.44412 0.00684 -0.05904 0.03342 1083.39612 945.24789 1131.90958 -0.00694 0.00000 0.00000 0.00000 - C 1.70938 1.89476 0.11908 0.03764 -0.00889 -0.08790 1240.32698 -486.80615 1586.45688 0.00098 0.00000 0.00000 0.00000 - C 2.70849 2.74831 0.90394 -0.01709 -0.03399 0.02473 460.83727 1046.34534 304.95638 0.01751 0.00000 0.00000 0.00000 - C 1.70277 3.51488 1.76880 0.00401 0.03162 -0.04809 1057.02205 -690.61103 -1465.05066 0.00610 0.00000 0.00000 0.00000 - C 2.50751 4.47128 2.58711 0.03871 0.03468 0.05350 567.18418 -1260.25458 986.01806 -0.02372 0.00000 0.00000 0.00000 - C 3.50644 1.76793 1.79153 0.01585 0.06263 -0.05679 -1025.49949 -819.93067 -243.43614 -0.00058 0.00000 0.00000 0.00000 - C 4.40911 2.79150 2.70619 -0.00557 -0.09465 0.02245 78.50852 379.26526 -169.09079 -0.00774 0.00000 0.00000 0.00000 - C 3.42804 0.03740 -0.03809 -0.01991 0.00467 -0.05928 447.17313 552.44511 -54.11471 0.01871 0.00000 0.00000 0.00000 - C 4.26724 0.87298 0.74121 0.09475 0.02207 0.11261 -1548.55602 -1642.18300 1415.27073 -0.01602 0.00000 0.00000 0.00000 -16 -time= 355.000 (fs) Energy= -92.25548 (Hartree) Temperature= 1343.444 (Given Temp.= 744.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.13068 3.53036 3.56204 -0.03305 0.04315 -0.01608 -189.95968 -832.05216 497.38419 -0.02193 0.00000 0.00000 0.00000 - C 0.98638 4.45477 4.47731 -0.00594 -0.05277 0.02673 13.63156 544.91098 411.62451 0.01070 0.00000 0.00000 0.00000 - C 0.08173 1.70089 1.77527 -0.04111 0.02640 0.01258 -1561.63960 -65.36618 -654.19524 0.00197 0.00000 0.00000 0.00000 - C 0.98273 2.59694 2.68290 -0.01711 -0.00477 -0.00597 -1306.20392 83.11135 -1092.43710 0.00304 0.00000 0.00000 0.00000 - C 1.89180 -0.07408 1.87336 -0.05958 0.06231 -0.07171 -1158.30193 1104.70781 -1349.31019 -0.00613 0.00000 0.00000 0.00000 - C 2.65004 0.91520 2.62575 0.08885 -0.06324 0.06666 1781.55501 -383.05948 -129.51963 0.02127 0.00000 0.00000 0.00000 - C 1.86160 1.72991 3.54464 -0.07194 0.02070 0.02035 -590.61331 1700.55910 -1166.50028 0.00063 0.00000 0.00000 0.00000 - C 2.75710 2.67552 4.45686 -0.01332 -0.05906 0.01325 1115.42071 703.90322 1274.17824 -0.00551 0.00000 0.00000 0.00000 - C 1.72339 1.88951 0.13136 0.03056 -0.00169 -0.09722 1400.41224 -525.29286 1227.80607 -0.00007 0.00000 0.00000 0.00000 - C 2.71240 2.75740 0.90802 -0.01682 -0.04992 0.01830 391.63241 909.06492 408.43876 0.01738 0.00000 0.00000 0.00000 - C 1.71354 3.50926 1.75211 -0.01076 0.03957 -0.02628 1077.23538 -562.02841 -1669.09351 0.00527 0.00000 0.00000 0.00000 - C 2.51481 4.46007 2.59922 0.03303 0.03907 0.04302 729.45308 -1120.88985 1210.95471 -0.02240 0.00000 0.00000 0.00000 - C 3.49681 1.76230 1.78673 0.02818 0.06395 -0.04722 -963.26906 -563.35616 -479.40138 0.00195 0.00000 0.00000 0.00000 - C 4.40966 2.79139 2.70542 -0.00142 -0.09475 0.02065 55.73077 -11.48471 -76.62232 -0.01153 0.00000 0.00000 0.00000 - C 3.43170 0.04314 -0.04108 -0.01846 -0.00848 -0.04951 366.24266 573.62802 -299.75540 0.01955 0.00000 0.00000 0.00000 - C 4.25563 0.85741 0.76008 0.10950 0.04001 0.09223 -1161.32633 -1556.35558 1886.44857 -0.01420 0.00000 0.00000 0.00000 -16 -time= 356.000 (fs) Energy= -92.26502 (Hartree) Temperature= 1481.125 (Given Temp.= 743.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12741 3.52382 3.56635 -0.02544 0.05132 -0.02192 -326.92530 -654.20883 431.21639 -0.02188 0.00000 0.00000 0.00000 - C 0.98627 4.45804 4.48254 -0.00983 -0.05366 0.02090 -11.09355 326.85481 522.45819 0.00718 0.00000 0.00000 0.00000 - C 0.06441 1.70133 1.76925 -0.02952 0.02473 0.02347 -1732.72489 43.66983 -602.47871 0.00286 0.00000 0.00000 0.00000 - C 0.96895 2.59758 2.67173 -0.01033 -0.00537 -0.00855 -1377.89688 63.30339 -1117.70946 0.00323 0.00000 0.00000 0.00000 - C 1.87775 -0.06045 1.85690 -0.04124 0.05767 -0.05121 -1405.57244 1362.92206 -1646.62397 -0.00384 0.00000 0.00000 0.00000 - C 2.67154 0.90875 2.62721 0.05422 -0.05563 0.06752 2149.92771 -644.93233 146.13581 0.02031 0.00000 0.00000 0.00000 - C 1.85271 1.74779 3.53381 -0.05669 0.00216 0.02989 -888.65406 1787.05000 -1082.95177 -0.00137 0.00000 0.00000 0.00000 - C 2.76770 2.68012 4.47016 -0.03598 -0.05411 -0.00929 1060.84382 459.94316 1329.80141 -0.00399 0.00000 0.00000 0.00000 - C 1.73866 1.88418 0.13963 0.02252 0.00242 -0.10130 1527.46834 -532.71757 826.49506 -0.00086 0.00000 0.00000 0.00000 - C 2.71562 2.76443 0.91287 -0.01570 -0.06314 0.00784 322.14815 703.01211 484.42020 0.01694 0.00000 0.00000 0.00000 - C 1.72387 3.50527 1.73432 -0.02561 0.04656 -0.00145 1033.23046 -398.83655 -1778.68942 0.00364 0.00000 0.00000 0.00000 - C 2.52347 4.45047 2.61311 0.02570 0.04273 0.02967 866.32430 -960.08022 1389.63150 -0.02024 0.00000 0.00000 0.00000 - C 3.48834 1.75931 1.77998 0.04049 0.06147 -0.03283 -847.45546 -299.32032 -674.91859 0.00507 0.00000 0.00000 0.00000 - C 4.41016 2.78735 2.70551 0.00246 -0.08988 0.01447 49.74715 -403.48811 8.78937 -0.01502 0.00000 0.00000 0.00000 - C 3.43460 0.04852 -0.04613 -0.01158 -0.02117 -0.03293 289.95310 538.76733 -504.63709 0.01961 0.00000 0.00000 0.00000 - C 4.24853 0.84349 0.78277 0.11737 0.05451 0.06556 -709.32045 -1391.93875 2269.06109 -0.01165 0.00000 0.00000 0.00000 -16 -time= 357.000 (fs) Energy= -92.27098 (Hartree) Temperature= 1578.704 (Given Temp.= 742.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12310 3.51941 3.56975 -0.01714 0.05561 -0.02618 -431.26786 -440.66197 339.56214 -0.02192 0.00000 0.00000 0.00000 - C 0.98575 4.45908 4.48861 -0.01419 -0.04879 0.01172 -51.86819 104.24478 607.31013 0.00355 0.00000 0.00000 0.00000 - C 0.04591 1.70278 1.76421 -0.01580 0.02054 0.03427 -1849.98455 145.49506 -503.86613 0.00377 0.00000 0.00000 0.00000 - C 0.95479 2.59798 2.66023 -0.00487 -0.00466 -0.01055 -1416.91234 40.77626 -1149.84477 0.00402 0.00000 0.00000 0.00000 - C 1.86203 -0.04448 1.83836 -0.02062 0.04685 -0.02632 -1572.10814 1597.06204 -1853.39497 -0.00109 0.00000 0.00000 0.00000 - C 2.69521 0.90002 2.63145 0.01759 -0.04332 0.06380 2367.56517 -872.96983 424.54202 0.01860 0.00000 0.00000 0.00000 - C 1.84151 1.76569 3.52425 -0.03819 -0.01672 0.03958 -1120.45580 1790.79593 -956.47330 -0.00353 0.00000 0.00000 0.00000 - C 2.77680 2.68247 4.48304 -0.05974 -0.04465 -0.03301 909.11775 235.09293 1287.74474 -0.00291 0.00000 0.00000 0.00000 - C 1.75482 1.87897 0.14368 0.01333 0.00354 -0.10033 1615.96374 -521.41142 405.98733 -0.00165 0.00000 0.00000 0.00000 - C 2.71819 2.76883 0.91802 -0.01375 -0.07246 -0.00568 256.19312 440.21243 515.47611 0.01615 0.00000 0.00000 0.00000 - C 1.73312 3.50321 1.71653 -0.03930 0.05149 0.02432 924.40460 -205.66088 -1779.64557 0.00134 0.00000 0.00000 0.00000 - C 2.53317 4.44266 2.62819 0.01683 0.04608 0.01422 969.78766 -781.12752 1508.28276 -0.01761 0.00000 0.00000 0.00000 - C 3.48155 1.75886 1.77190 0.05191 0.05498 -0.01390 -678.13033 -44.83541 -808.55345 0.00849 0.00000 0.00000 0.00000 - C 4.41076 2.77962 2.70620 0.00565 -0.08053 0.00476 59.53447 -773.59195 68.56222 -0.01779 0.00000 0.00000 0.00000 - C 3.43701 0.05302 -0.05252 0.00045 -0.03291 -0.01070 241.12604 449.70936 -639.14278 0.01924 0.00000 0.00000 0.00000 - C 4.24630 0.83186 0.80810 0.11847 0.06548 0.03368 -222.96533 -1163.12981 2533.45350 -0.00866 0.00000 0.00000 0.00000 -16 -time= 358.000 (fs) Energy= -92.27149 (Hartree) Temperature= 1602.161 (Given Temp.= 741.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11810 3.51733 3.57204 -0.00846 0.05547 -0.02847 -499.21798 -208.74425 229.53048 -0.02220 0.00000 0.00000 0.00000 - C 0.98465 4.45811 4.49513 -0.01927 -0.03831 -0.00053 -110.15926 -97.65385 651.67365 0.00047 0.00000 0.00000 0.00000 - C 0.02688 1.70507 1.76062 -0.00088 0.01417 0.04408 -1903.04083 229.04178 -359.22983 0.00431 0.00000 0.00000 0.00000 - C 0.94051 2.59820 2.64837 -0.00056 -0.00265 -0.01132 -1427.78539 21.18565 -1185.64757 0.00499 0.00000 0.00000 0.00000 - C 1.84556 -0.02668 1.81887 0.00140 0.02943 0.00169 -1646.85450 1779.43188 -1949.51252 0.00175 0.00000 0.00000 0.00000 - C 2.71945 0.88957 2.63830 -0.01833 -0.02663 0.05540 2424.22602 -1045.83798 684.72286 0.01673 0.00000 0.00000 0.00000 - C 1.82880 1.78279 3.51638 -0.01882 -0.03427 0.04899 -1270.59243 1709.90926 -786.95765 -0.00546 0.00000 0.00000 0.00000 - C 2.78336 2.68297 4.49447 -0.08258 -0.03180 -0.05589 656.74749 49.39956 1143.27353 -0.00189 0.00000 0.00000 0.00000 - C 1.77142 1.87393 0.14358 0.00310 0.00212 -0.09490 1660.05276 -503.50639 -10.06385 -0.00249 0.00000 0.00000 0.00000 - C 2.72016 2.77022 0.92291 -0.01138 -0.07672 -0.02074 197.68416 138.54858 488.74411 0.01472 0.00000 0.00000 0.00000 - C 1.74068 3.50329 1.69985 -0.05035 0.05336 0.04890 756.19400 7.74770 -1667.58717 -0.00094 0.00000 0.00000 0.00000 - C 2.54349 4.43680 2.64376 0.00702 0.04905 -0.00222 1032.56286 -586.19868 1556.98085 -0.01511 0.00000 0.00000 0.00000 - C 3.47696 1.76068 1.76329 0.06183 0.04459 0.00853 -459.89057 181.90613 -860.38575 0.01164 0.00000 0.00000 0.00000 - C 4.41158 2.76861 2.70708 0.00784 -0.06756 -0.00712 82.28040 -1100.47982 87.80526 -0.01954 0.00000 0.00000 0.00000 - C 3.43943 0.05613 -0.05931 0.01608 -0.04348 0.01471 241.22942 310.99321 -678.94213 0.01898 0.00000 0.00000 0.00000 - C 4.24897 0.82300 0.83466 0.11369 0.07358 -0.00126 266.56385 -885.74280 2655.59573 -0.00595 0.00000 0.00000 0.00000 -16 -time= 359.000 (fs) Energy= -92.26644 (Hartree) Temperature= 1537.647 (Given Temp.= 740.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11282 3.51754 3.57314 0.00023 0.05069 -0.02847 -528.86015 21.49851 110.04993 -0.02233 0.00000 0.00000 0.00000 - C 0.98277 4.45556 4.50155 -0.02509 -0.02313 -0.01507 -188.34325 -254.27832 642.69775 -0.00181 0.00000 0.00000 0.00000 - C 0.00801 1.70792 1.75888 0.01383 0.00664 0.05159 -1886.72309 284.83355 -174.12346 0.00433 0.00000 0.00000 0.00000 - C 0.92636 2.59829 2.63617 0.00292 0.00039 -0.01039 -1415.18146 9.98910 -1219.69232 0.00530 0.00000 0.00000 0.00000 - C 1.82932 -0.00787 1.79965 0.02385 0.00649 0.03098 -1623.88819 1881.68119 -1922.04412 0.00504 0.00000 0.00000 0.00000 - C 2.74269 0.87812 2.64735 -0.05122 -0.00663 0.04304 2323.27718 -1144.47766 905.40978 0.01457 0.00000 0.00000 0.00000 - C 1.81545 1.79830 3.51061 -0.00061 -0.04909 0.05734 -1334.72917 1550.90521 -577.16305 -0.00673 0.00000 0.00000 0.00000 - C 2.78646 2.68215 4.50349 -0.10246 -0.01714 -0.07602 310.12237 -82.00322 901.43379 -0.00063 0.00000 0.00000 0.00000 - C 1.78797 1.86903 0.13958 -0.00770 -0.00103 -0.08596 1655.27273 -489.56315 -400.24014 -0.00324 0.00000 0.00000 0.00000 - C 2.72165 2.76843 0.92689 -0.00931 -0.07525 -0.03551 148.73607 -178.52897 398.35959 0.01261 0.00000 0.00000 0.00000 - C 1.74609 3.50556 1.68536 -0.05726 0.05152 0.07034 541.07285 227.02012 -1448.92125 -0.00328 0.00000 0.00000 0.00000 - C 2.55400 4.43301 2.65908 -0.00276 0.05114 -0.01825 1050.52225 -378.40451 1531.52999 -0.01331 0.00000 0.00000 0.00000 - C 3.47495 1.76431 1.75513 0.06976 0.03094 0.03246 -200.86446 363.29856 -816.22267 0.01414 0.00000 0.00000 0.00000 - C 4.41271 2.75494 2.70765 0.00903 -0.05207 -0.01962 113.55834 -1366.88262 57.63746 -0.02030 0.00000 0.00000 0.00000 - C 3.44247 0.05742 -0.06542 0.03264 -0.05273 0.04011 304.76438 128.83011 -611.25791 0.01891 0.00000 0.00000 0.00000 - C 4.25628 0.81727 0.86088 0.10428 0.07963 -0.03624 731.26360 -573.91788 2622.54664 -0.00327 0.00000 0.00000 0.00000 -16 -time= 360.000 (fs) Energy= -92.25791 (Hartree) Temperature= 1401.581 (Given Temp.= 739.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10761 3.51983 3.57306 0.00854 0.04167 -0.02613 -520.48914 229.18360 -8.48824 -0.02176 0.00000 0.00000 0.00000 - C 0.97988 4.45211 4.50727 -0.03152 -0.00514 -0.03053 -288.73924 -345.74843 571.65646 -0.00336 0.00000 0.00000 0.00000 - C -0.01002 1.71100 1.75928 0.02672 -0.00065 0.05546 -1803.35846 307.97517 40.05471 0.00402 0.00000 0.00000 0.00000 - C 0.91252 2.59841 2.62372 0.00599 0.00427 -0.00747 -1383.25680 11.34245 -1245.23724 0.00488 0.00000 0.00000 0.00000 - C 1.81429 0.01095 1.78197 0.04505 -0.01968 0.05887 -1503.08541 1881.68907 -1767.83549 0.00797 0.00000 0.00000 0.00000 - C 2.76349 0.86656 2.65805 -0.07922 0.01477 0.02799 2080.20144 -1155.65508 1069.24309 0.01258 0.00000 0.00000 0.00000 - C 1.80227 1.81157 3.50727 0.01493 -0.06040 0.06368 -1318.45680 1327.40892 -333.69602 -0.00761 0.00000 0.00000 0.00000 - C 2.78531 2.68063 4.50925 -0.11733 -0.00279 -0.09143 -114.92217 -151.29648 576.55917 0.00074 0.00000 0.00000 0.00000 - C 1.80398 1.86417 0.13211 -0.01855 -0.00511 -0.07456 1600.28870 -486.96245 -747.56919 -0.00395 0.00000 0.00000 0.00000 - C 2.72273 2.76358 0.92936 -0.00810 -0.06819 -0.04806 108.36985 -485.01816 246.85483 0.01016 0.00000 0.00000 0.00000 - C 1.74907 3.50991 1.67396 -0.05889 0.04581 0.08707 298.31980 435.23703 -1139.77547 -0.00567 0.00000 0.00000 0.00000 - C 2.56424 4.43138 2.67343 -0.01125 0.05126 -0.03246 1024.33616 -163.21279 1434.92140 -0.01209 0.00000 0.00000 0.00000 - C 3.47583 1.76916 1.74842 0.07543 0.01544 0.05525 88.33600 485.10558 -671.51335 0.01576 0.00000 0.00000 0.00000 - C 4.41420 2.73933 2.70741 0.00941 -0.03511 -0.03103 149.00702 -1561.47509 -23.79542 -0.01973 0.00000 0.00000 0.00000 - C 3.44682 0.05652 -0.06980 0.04722 -0.05989 0.06230 434.43460 -89.57275 -438.06147 0.01864 0.00000 0.00000 0.00000 - C 4.26777 0.81488 0.88525 0.09161 0.08414 -0.06858 1149.01446 -239.00058 2436.68224 -0.00056 0.00000 0.00000 0.00000 -16 -time= 361.000 (fs) Energy= -92.24968 (Hartree) Temperature= 1238.918 (Given Temp.= 738.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10285 3.52379 3.57190 0.01575 0.02938 -0.02180 -476.60238 395.98751 -115.54589 -0.02024 0.00000 0.00000 0.00000 - C 0.97575 4.44850 4.51164 -0.03759 0.01323 -0.04497 -413.01011 -360.99865 436.62979 -0.00412 0.00000 0.00000 0.00000 - C -0.02665 1.71400 1.76194 0.03639 -0.00616 0.05439 -1663.00766 299.91746 266.61340 0.00342 0.00000 0.00000 0.00000 - C 0.89917 2.59869 2.61117 0.00910 0.00864 -0.00230 -1335.05494 28.54709 -1254.66664 0.00382 0.00000 0.00000 0.00000 - C 1.80136 0.02864 1.76700 0.06300 -0.04574 0.08220 -1292.72987 1768.73098 -1496.37589 0.01024 0.00000 0.00000 0.00000 - C 2.78069 0.85581 2.66970 -0.10144 0.03557 0.01199 1719.86355 -1075.44177 1165.60599 0.01046 0.00000 0.00000 0.00000 - C 1.78992 1.82214 3.50660 0.02690 -0.06806 0.06726 -1234.69961 1057.01441 -67.05611 -0.00795 0.00000 0.00000 0.00000 - C 2.77938 2.67903 4.51117 -0.12575 0.00938 -0.10047 -593.92013 -160.24308 191.80756 0.00214 0.00000 0.00000 0.00000 - C 1.81894 1.85917 0.12170 -0.02915 -0.00932 -0.06181 1496.88592 -499.66861 -1040.52748 -0.00454 0.00000 0.00000 0.00000 - C 2.72347 2.75602 0.92982 -0.00799 -0.05631 -0.05668 73.30518 -756.33728 45.52219 0.00756 0.00000 0.00000 0.00000 - C 1.74959 3.51607 1.66633 -0.05482 0.03671 0.09815 51.81167 615.45699 -763.44770 -0.00777 0.00000 0.00000 0.00000 - C 2.57385 4.43188 2.68620 -0.01705 0.04829 -0.04330 960.70458 49.59424 1277.24238 -0.01123 0.00000 0.00000 0.00000 - C 3.47979 1.77456 1.74408 0.07836 -0.00029 0.07423 396.02963 539.97468 -433.65285 0.01659 0.00000 0.00000 0.00000 - C 4.41605 2.72254 2.70591 0.00951 -0.01762 -0.03980 185.01314 -1678.78619 -150.66231 -0.01813 0.00000 0.00000 0.00000 - C 3.45302 0.05319 -0.07156 0.05724 -0.06404 0.07863 620.55001 -333.63598 -175.27396 0.01817 0.00000 0.00000 0.00000 - C 4.28282 0.81597 0.90639 0.07709 0.08703 -0.09557 1504.86099 109.88822 2113.78753 0.00160 0.00000 0.00000 0.00000 -16 -time= 362.000 (fs) Energy= -92.24599 (Hartree) Temperature= 1108.365 (Given Temp.= 737.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09882 3.52888 3.56988 0.02105 0.01534 -0.01622 -402.76056 508.44321 -202.59597 -0.01785 0.00000 0.00000 0.00000 - C 0.97016 4.44550 4.51408 -0.04180 0.02925 -0.05620 -558.80264 -300.02519 243.98632 -0.00419 0.00000 0.00000 0.00000 - C -0.04147 1.71669 1.76678 0.04181 -0.00872 0.04766 -1481.64911 268.70957 484.09344 0.00254 0.00000 0.00000 0.00000 - C 0.88646 2.59933 2.59878 0.01273 0.01329 0.00524 -1271.78797 63.20401 -1239.80341 0.00256 0.00000 0.00000 0.00000 - C 1.79126 0.04411 1.75570 0.07582 -0.06837 0.09855 -1009.58730 1546.96663 -1130.83521 0.01187 0.00000 0.00000 0.00000 - C 2.79340 0.84672 2.68162 -0.11700 0.05378 -0.00324 1271.29954 -909.12199 1192.04331 0.00817 0.00000 0.00000 0.00000 - C 1.77892 1.82972 3.50870 0.03497 -0.07225 0.06730 -1100.52117 757.67297 209.60046 -0.00777 0.00000 0.00000 0.00000 - C 2.76840 2.67784 4.50894 -0.12669 0.01795 -0.10206 -1097.15330 -118.90966 -223.32731 0.00331 0.00000 0.00000 0.00000 - C 1.83243 1.85389 0.10897 -0.03936 -0.01301 -0.04871 1348.60347 -528.32496 -1273.47742 -0.00513 0.00000 0.00000 0.00000 - C 2.72386 2.74629 0.92794 -0.00847 -0.04134 -0.06021 39.28122 -972.42296 -187.44959 0.00524 0.00000 0.00000 0.00000 - C 1.74785 3.52361 1.66286 -0.04557 0.02538 0.10322 -173.53664 753.65122 -346.82474 -0.00952 0.00000 0.00000 0.00000 - C 2.58257 4.43434 2.69695 -0.01929 0.04132 -0.04998 872.37905 246.18647 1075.15721 -0.01011 0.00000 0.00000 0.00000 - C 3.48688 1.77984 1.74287 0.07790 -0.01436 0.08710 709.29714 528.15681 -121.32904 0.01667 0.00000 0.00000 0.00000 - C 4.41826 2.70535 2.70280 0.01009 -0.00070 -0.04490 220.47964 -1718.56443 -310.73691 -0.01603 0.00000 0.00000 0.00000 - C 3.46145 0.04729 -0.07006 0.06104 -0.06414 0.08741 843.01141 -589.54089 150.05545 0.01693 0.00000 0.00000 0.00000 - C 4.30073 0.82061 0.92320 0.06203 0.08757 -0.11509 1791.44723 463.91920 1681.44340 0.00329 0.00000 0.00000 0.00000 -16 -time= 363.000 (fs) Energy= -92.24984 (Hartree) Temperature= 1060.221 (Given Temp.= 736.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09574 3.53448 3.56723 0.02350 0.00129 -0.01045 -307.93999 560.21244 -264.63615 -0.01474 0.00000 0.00000 0.00000 - C 0.96299 4.44375 4.51417 -0.04249 0.04063 -0.06226 -717.81670 -174.28668 8.96002 -0.00377 0.00000 0.00000 0.00000 - C -0.05426 1.71896 1.77347 0.04266 -0.00792 0.03538 -1279.11368 227.10527 668.87037 0.00176 0.00000 0.00000 0.00000 - C 0.87453 2.60049 2.58686 0.01705 0.01781 0.01509 -1192.65870 115.98538 -1192.14576 0.00135 0.00000 0.00000 0.00000 - C 1.78449 0.05645 1.74866 0.08161 -0.08473 0.10627 -677.90259 1234.36014 -703.76269 0.01241 0.00000 0.00000 0.00000 - C 2.80106 0.84002 2.69316 -0.12524 0.06765 -0.01602 766.02309 -670.15782 1153.64298 0.00581 0.00000 0.00000 0.00000 - C 1.76958 1.83418 3.51350 0.03907 -0.07328 0.06322 -934.04119 445.84860 480.53511 -0.00721 0.00000 0.00000 0.00000 - C 2.75248 2.67741 4.50258 -0.11975 0.02229 -0.09569 -1592.05804 -43.22569 -636.10573 0.00420 0.00000 0.00000 0.00000 - C 1.84402 1.84818 0.09451 -0.04904 -0.01568 -0.03596 1159.27473 -570.64252 -1445.81536 -0.00569 0.00000 0.00000 0.00000 - C 2.72390 2.73508 0.92364 -0.00879 -0.02511 -0.05815 3.96877 -1121.27954 -429.76133 0.00335 0.00000 0.00000 0.00000 - C 1.74429 3.53202 1.66369 -0.03254 0.01339 0.10236 -356.12451 841.31903 82.78382 -0.01090 0.00000 0.00000 0.00000 - C 2.59033 4.43844 2.70543 -0.01771 0.03008 -0.05228 775.24809 409.76563 848.02170 -0.00843 0.00000 0.00000 0.00000 - C 3.49702 1.78442 1.74524 0.07325 -0.02544 0.09216 1013.16765 458.00420 237.59404 0.01605 0.00000 0.00000 0.00000 - C 4.42083 2.68850 2.69792 0.01187 0.01494 -0.04549 257.29840 -1685.38754 -487.82770 -0.01346 0.00000 0.00000 0.00000 - C 3.47220 0.03889 -0.06501 0.05828 -0.05950 0.08790 1075.11970 -839.71758 504.48741 0.01459 0.00000 0.00000 0.00000 - C 4.32081 0.82873 0.93495 0.04725 0.08487 -0.12607 2007.55496 812.09669 1175.15926 0.00467 0.00000 0.00000 0.00000 -16 -time= 364.000 (fs) Energy= -92.26176 (Hartree) Temperature= 1115.918 (Given Temp.= 735.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09369 3.54000 3.56422 0.02239 -0.01118 -0.00559 -204.64169 552.48986 -301.36494 -0.01110 0.00000 0.00000 0.00000 - C 0.95424 4.44371 4.51171 -0.03849 0.04594 -0.06191 -874.98767 -4.59441 -245.76112 -0.00316 0.00000 0.00000 0.00000 - C -0.06502 1.72085 1.78146 0.03951 -0.00417 0.01856 -1075.50879 189.25982 798.34128 0.00127 0.00000 0.00000 0.00000 - C 0.86357 2.60234 2.57582 0.02191 0.02179 0.02663 -1095.69282 185.82937 -1103.45170 0.00031 0.00000 0.00000 0.00000 - C 1.78120 0.06505 1.74612 0.07909 -0.09289 0.10455 -328.70441 859.72577 -253.44105 0.01158 0.00000 0.00000 0.00000 - C 2.80343 0.83623 2.70378 -0.12586 0.07608 -0.02538 236.97782 -378.77502 1062.04570 0.00345 0.00000 0.00000 0.00000 - C 1.76205 1.83554 3.52078 0.03944 -0.07149 0.05445 -752.92971 135.87031 728.06200 -0.00648 0.00000 0.00000 0.00000 - C 2.73203 2.67790 4.49245 -0.10539 0.02263 -0.08173 -2045.24148 48.53830 -1012.84320 0.00511 0.00000 0.00000 0.00000 - C 1.85335 1.84196 0.07891 -0.05791 -0.01704 -0.02414 932.84585 -622.14032 -1560.05466 -0.00579 0.00000 0.00000 0.00000 - C 2.72358 2.72309 0.91707 -0.00819 -0.00956 -0.05070 -31.79067 -1198.85087 -657.73581 0.00157 0.00000 0.00000 0.00000 - C 1.73949 3.54078 1.66868 -0.01751 0.00226 0.09589 -480.79606 876.65998 499.32785 -0.01154 0.00000 0.00000 0.00000 - C 2.59718 4.44367 2.71158 -0.01286 0.01517 -0.05062 685.56555 523.10103 615.10579 -0.00618 0.00000 0.00000 0.00000 - C 3.50991 1.78786 1.75133 0.06391 -0.03277 0.08864 1289.89878 343.33353 608.92137 0.01476 0.00000 0.00000 0.00000 - C 4.42383 2.67264 2.69129 0.01542 0.02871 -0.04127 300.24099 -1586.49276 -662.74179 -0.01065 0.00000 0.00000 0.00000 - C 3.48510 0.02825 -0.05649 0.04990 -0.05027 0.08057 1289.26331 -1064.24335 852.39633 0.01111 0.00000 0.00000 0.00000 - C 4.34236 0.84014 0.94129 0.03339 0.07808 -0.12791 2155.50099 1140.28877 633.19394 0.00573 0.00000 0.00000 0.00000 -16 -time= 365.000 (fs) Energy= -92.27944 (Hartree) Temperature= 1258.060 (Given Temp.= 734.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09261 3.54493 3.56105 0.01744 -0.02079 -0.00241 -107.88523 493.02871 -316.84321 -0.00730 0.00000 0.00000 0.00000 - C 0.94413 4.44553 4.50678 -0.02990 0.04535 -0.05521 -1010.49609 182.81371 -492.61049 -0.00260 0.00000 0.00000 0.00000 - C -0.07389 1.72252 1.79000 0.03351 0.00144 -0.00112 -887.56335 167.27795 854.63586 0.00090 0.00000 0.00000 0.00000 - C 0.85378 2.60504 2.56614 0.02682 0.02488 0.03891 -979.14304 269.96820 -967.76403 -0.00064 0.00000 0.00000 0.00000 - C 1.78123 0.06964 1.74792 0.06831 -0.09253 0.09406 2.64918 459.03067 179.72975 0.00960 0.00000 0.00000 0.00000 - C 2.80061 0.83564 2.71310 -0.11906 0.07857 -0.03065 -282.50288 -59.15557 932.43427 0.00119 0.00000 0.00000 0.00000 - C 1.75632 1.83394 3.53011 0.03658 -0.06703 0.04096 -573.16540 -159.75954 932.66485 -0.00572 0.00000 0.00000 0.00000 - C 2.70778 2.67929 4.47923 -0.08444 0.01976 -0.06130 -2425.42946 139.42855 -1321.90315 0.00613 0.00000 0.00000 0.00000 - C 1.86009 1.83519 0.06270 -0.06552 -0.01691 -0.01365 673.89553 -676.86894 -1620.56427 -0.00514 0.00000 0.00000 0.00000 - C 2.72294 2.71100 0.90858 -0.00630 0.00396 -0.03863 -64.15675 -1208.93890 -848.76244 -0.00033 0.00000 0.00000 0.00000 - C 1.73408 3.54943 1.67747 -0.00227 -0.00662 0.08437 -540.26454 864.18157 878.76665 -0.01125 0.00000 0.00000 0.00000 - C 2.60335 4.44939 2.71552 -0.00584 -0.00213 -0.04597 616.64266 571.95396 393.34586 -0.00344 0.00000 0.00000 0.00000 - C 3.52511 1.78986 1.76089 0.04994 -0.03632 0.07674 1519.75773 200.77707 956.04149 0.01305 0.00000 0.00000 0.00000 - C 4.42740 2.65833 2.68314 0.02086 0.04031 -0.03238 356.20894 -1430.82406 -815.12191 -0.00791 0.00000 0.00000 0.00000 - C 3.49972 0.01581 -0.04488 0.03771 -0.03739 0.06672 1461.89853 -1243.91824 1160.61794 0.00678 0.00000 0.00000 0.00000 - C 4.36476 0.85445 0.94224 0.02077 0.06662 -0.12063 2239.55419 1431.00488 95.33285 0.00667 0.00000 0.00000 0.00000 -16 -time= 366.000 (fs) Energy= -92.29849 (Hartree) Temperature= 1434.713 (Given Temp.= 733.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09228 3.54888 3.55787 0.00898 -0.02684 -0.00110 -33.51459 394.69565 -318.15153 -0.00364 0.00000 0.00000 0.00000 - C 0.93308 4.44916 4.49974 -0.01803 0.04002 -0.04360 -1105.01750 362.59319 -704.55409 -0.00245 0.00000 0.00000 0.00000 - C -0.08116 1.72421 1.79827 0.02600 0.00761 -0.02151 -726.71842 168.37743 827.20260 0.00070 0.00000 0.00000 0.00000 - C 0.84535 2.60868 2.55831 0.03101 0.02677 0.05076 -843.13167 363.93899 -783.06425 -0.00189 0.00000 0.00000 0.00000 - C 1.78404 0.07033 1.75351 0.05091 -0.08469 0.07667 281.56427 68.98867 558.64506 0.00724 0.00000 0.00000 0.00000 - C 2.79300 0.83826 2.72093 -0.10552 0.07512 -0.03180 -760.22815 262.61695 782.48671 -0.00087 0.00000 0.00000 0.00000 - C 1.75223 1.82965 3.54086 0.03110 -0.06003 0.02304 -408.25382 -429.21758 1074.80212 -0.00488 0.00000 0.00000 0.00000 - C 2.68073 2.68145 4.46386 -0.05847 0.01505 -0.03616 -2704.52958 216.01078 -1536.47734 0.00655 0.00000 0.00000 0.00000 - C 1.86398 1.82791 0.04637 -0.07120 -0.01539 -0.00467 388.91690 -727.99055 -1632.75980 -0.00367 0.00000 0.00000 0.00000 - C 2.72206 2.69940 0.89874 -0.00341 0.01469 -0.02340 -87.79098 -1160.70457 -983.56525 -0.00224 0.00000 0.00000 0.00000 - C 1.72874 3.55756 1.68946 0.01200 -0.01239 0.06853 -534.70639 813.72227 1199.41022 -0.01015 0.00000 0.00000 0.00000 - C 2.60911 4.45486 2.71747 0.00190 -0.02002 -0.03918 576.66909 547.64510 195.35373 -0.00041 0.00000 0.00000 0.00000 - C 3.54194 1.79033 1.77333 0.03211 -0.03649 0.05751 1683.10035 46.94540 1243.49045 0.01132 0.00000 0.00000 0.00000 - C 4.43172 2.64604 2.67389 0.02782 0.04960 -0.01932 432.09946 -1228.33791 -925.29858 -0.00566 0.00000 0.00000 0.00000 - C 3.51549 0.00218 -0.03086 0.02383 -0.02227 0.04817 1576.91459 -1363.41031 1401.73885 0.00246 0.00000 0.00000 0.00000 - C 4.38741 0.87109 0.93825 0.00938 0.05027 -0.10448 2264.62643 1664.12648 -399.25890 0.00759 0.00000 0.00000 0.00000 -16 -time= 367.000 (fs) Energy= -92.31406 (Hartree) Temperature= 1578.063 (Given Temp.= 732.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09232 3.55161 3.55474 -0.00196 -0.02931 -0.00108 4.47029 273.30665 -312.98738 -0.00047 0.00000 0.00000 0.00000 - C 0.92163 4.45430 4.49113 -0.00496 0.03177 -0.02917 -1144.96244 514.45628 -860.88148 -0.00274 0.00000 0.00000 0.00000 - C -0.08715 1.72615 1.80542 0.01828 0.01330 -0.04043 -598.67506 194.08255 714.97293 0.00055 0.00000 0.00000 0.00000 - C 0.83844 2.61330 2.55279 0.03375 0.02718 0.06078 -691.18199 461.82857 -552.74039 -0.00321 0.00000 0.00000 0.00000 - C 1.78885 0.06755 1.76205 0.02950 -0.07138 0.05506 480.86321 -278.23073 854.32023 0.00501 0.00000 0.00000 0.00000 - C 2.78134 0.84387 2.72723 -0.08643 0.06628 -0.02936 -1166.79334 560.42656 629.68789 -0.00280 0.00000 0.00000 0.00000 - C 1.74954 1.82304 3.55222 0.02401 -0.05044 0.00154 -268.98435 -661.10145 1136.61135 -0.00420 0.00000 0.00000 0.00000 - C 2.65212 2.68416 4.44749 -0.02961 0.00946 -0.00862 -2861.29504 270.57368 -1637.63318 0.00643 0.00000 0.00000 0.00000 - C 1.86486 1.82022 0.03035 -0.07412 -0.01276 0.00288 87.69816 -769.14526 -1602.77918 -0.00149 0.00000 0.00000 0.00000 - C 2.72108 2.68873 0.88825 -0.00029 0.02232 -0.00665 -98.63192 -1066.38311 -1049.28298 -0.00398 0.00000 0.00000 0.00000 - C 1.72404 3.56495 1.70389 0.02475 -0.01483 0.04938 -469.41573 738.64274 1442.75517 -0.00853 0.00000 0.00000 0.00000 - C 2.61479 4.45936 2.71777 0.00902 -0.03671 -0.03137 567.53994 449.46479 30.07044 0.00266 0.00000 0.00000 0.00000 - C 3.55958 1.78930 1.78773 0.01215 -0.03393 0.03285 1763.88980 -103.34030 1440.61020 0.00994 0.00000 0.00000 0.00000 - C 4.43705 2.63615 2.66413 0.03528 0.05637 -0.00317 532.85483 -989.81288 -976.14933 -0.00394 0.00000 0.00000 0.00000 - C 3.53176 -0.01196 -0.01530 0.01001 -0.00633 0.02704 1627.16537 -1413.56370 1556.09849 -0.00163 0.00000 0.00000 0.00000 - C 4.40976 0.88928 0.93012 -0.00112 0.02946 -0.08017 2235.45827 1818.79561 -812.67278 0.00839 0.00000 0.00000 0.00000 -16 -time= 368.000 (fs) Energy= -92.32251 (Hartree) Temperature= 1629.820 (Given Temp.= 731.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09229 3.55306 3.55167 -0.01404 -0.02842 -0.00146 -3.21762 144.84512 -306.71403 0.00206 0.00000 0.00000 0.00000 - C 0.91037 4.46057 4.48162 0.00718 0.02241 -0.01427 -1126.11791 626.16808 -950.34458 -0.00371 0.00000 0.00000 0.00000 - C -0.09218 1.72856 1.81069 0.01129 0.01786 -0.05602 -503.77178 241.50253 526.66473 0.00013 0.00000 0.00000 0.00000 - C 0.83313 2.61887 2.54992 0.03451 0.02588 0.06777 -530.26049 556.63919 -286.91600 -0.00421 0.00000 0.00000 0.00000 - C 1.79470 0.06195 1.77255 0.00712 -0.05482 0.03205 585.03923 -559.11505 1049.47005 0.00356 0.00000 0.00000 0.00000 - C 2.76655 0.85198 2.73212 -0.06347 0.05311 -0.02445 -1478.37070 810.83982 489.25109 -0.00445 0.00000 0.00000 0.00000 - C 1.74792 1.81460 3.56327 0.01649 -0.03823 -0.02207 -161.87844 -843.98798 1104.70696 -0.00328 0.00000 0.00000 0.00000 - C 2.62327 2.68715 4.43131 0.00015 0.00401 0.01884 -2884.86538 299.81209 -1617.38241 0.00549 0.00000 0.00000 0.00000 - C 1.86270 1.81227 0.01498 -0.07332 -0.00932 0.00927 -216.08950 -795.23265 -1536.95679 0.00121 0.00000 0.00000 0.00000 - C 2.72011 2.67933 0.87784 0.00224 0.02691 0.00965 -96.05706 -939.85235 -1040.86557 -0.00548 0.00000 0.00000 0.00000 - C 1.72052 3.57148 1.71984 0.03586 -0.01462 0.02832 -352.55482 653.35410 1595.00184 -0.00685 0.00000 0.00000 0.00000 - C 2.62064 4.46221 2.71679 0.01445 -0.05047 -0.02326 585.54221 284.97779 -98.33866 0.00597 0.00000 0.00000 0.00000 - C 3.57712 1.78692 1.80299 -0.00823 -0.02903 0.00525 1754.29911 -237.89422 1525.74052 0.00887 0.00000 0.00000 0.00000 - C 4.44363 2.62887 2.65457 0.04184 0.06027 0.01444 658.77553 -727.43813 -956.02009 -0.00258 0.00000 0.00000 0.00000 - C 3.54789 -0.02587 0.00083 -0.00224 0.00893 0.00569 1613.49368 -1391.79224 1613.75123 -0.00575 0.00000 0.00000 0.00000 - C 4.43132 0.90805 0.91901 -0.01135 0.00543 -0.04970 2156.03394 1877.17391 -1111.04829 0.00902 0.00000 0.00000 0.00000 -16 -time= 369.000 (fs) Energy= -92.32264 (Hartree) Temperature= 1562.822 (Given Temp.= 730.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09169 3.55330 3.54866 -0.02577 -0.02486 -0.00108 -59.66201 24.14415 -301.12299 0.00419 0.00000 0.00000 0.00000 - C 0.89983 4.46750 4.47190 0.01681 0.01309 -0.00084 -1054.23142 693.52543 -972.47040 -0.00528 0.00000 0.00000 0.00000 - C -0.09657 1.73161 1.81349 0.00569 0.02098 -0.06703 -438.64168 304.88517 279.58535 -0.00038 0.00000 0.00000 0.00000 - C 0.82944 2.62527 2.54990 0.03314 0.02276 0.07080 -369.91456 640.70959 -1.21712 -0.00520 0.00000 0.00000 0.00000 - C 1.80062 0.05435 1.78395 -0.01373 -0.03691 0.01016 592.30835 -760.43347 1139.99748 0.00308 0.00000 0.00000 0.00000 - C 2.74975 0.86193 2.73584 -0.03872 0.03692 -0.01853 -1679.81494 995.82707 371.63630 -0.00586 0.00000 0.00000 0.00000 - C 1.74704 1.80493 3.57301 0.00978 -0.02335 -0.04578 -88.52194 -967.30615 973.59894 -0.00154 0.00000 0.00000 0.00000 - C 2.59552 2.69020 4.41651 0.02806 -0.00062 0.04309 -2775.31465 304.81696 -1480.11568 0.00345 0.00000 0.00000 0.00000 - C 1.85765 1.80423 0.00056 -0.06826 -0.00549 0.01487 -505.01159 -803.10175 -1441.53330 0.00395 0.00000 0.00000 0.00000 - C 2.71929 2.67138 0.86822 0.00341 0.02871 0.02398 -82.97949 -795.29798 -962.57155 -0.00658 0.00000 0.00000 0.00000 - C 1.71858 3.57718 1.73634 0.04538 -0.01290 0.00704 -193.42369 569.46814 1649.86753 -0.00544 0.00000 0.00000 0.00000 - C 2.62687 4.46290 2.71490 0.01772 -0.05996 -0.01567 622.52787 69.54555 -189.02478 0.00945 0.00000 0.00000 0.00000 - C 3.59368 1.78345 1.81789 -0.02698 -0.02209 -0.02221 1655.27727 -346.67699 1489.60590 0.00748 0.00000 0.00000 0.00000 - C 4.45167 2.62432 2.64595 0.04593 0.06102 0.03134 804.10334 -455.51963 -861.47090 -0.00109 0.00000 0.00000 0.00000 - C 3.56333 -0.03891 0.01660 -0.01193 0.02247 -0.01375 1544.07074 -1303.16262 1576.10363 -0.01005 0.00000 0.00000 0.00000 - C 4.45161 0.92633 0.90630 -0.02187 -0.02003 -0.01613 2029.22840 1828.57652 -1270.86842 0.00982 0.00000 0.00000 0.00000 -16 -time= 370.000 (fs) Energy= -92.31581 (Hartree) Temperature= 1389.824 (Given Temp.= 729.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09008 3.55253 3.54573 -0.03592 -0.01928 0.00069 -161.20527 -77.46664 -293.12167 0.00606 0.00000 0.00000 0.00000 - C 0.89041 4.47468 4.46254 0.02316 0.00442 0.00992 -942.29124 717.95407 -935.78320 -0.00730 0.00000 0.00000 0.00000 - C -0.10054 1.73538 1.81345 0.00182 0.02270 -0.07281 -397.17133 377.30904 -3.43769 -0.00087 0.00000 0.00000 0.00000 - C 0.82723 2.63234 2.55276 0.02982 0.01803 0.06945 -220.10639 706.47325 285.44635 -0.00631 0.00000 0.00000 0.00000 - C 1.80575 0.04557 1.79529 -0.03108 -0.01892 -0.00890 512.61992 -878.42385 1134.03224 0.00353 0.00000 0.00000 0.00000 - C 2.73208 0.87298 2.73865 -0.01424 0.01927 -0.01312 -1766.91604 1104.28875 281.21448 -0.00730 0.00000 0.00000 0.00000 - C 1.74659 1.79471 3.58049 0.00478 -0.00605 -0.06730 -44.92427 -1021.84351 747.98922 0.00128 0.00000 0.00000 0.00000 - C 2.57005 2.69310 4.40407 0.05254 -0.00464 0.06207 -2546.80914 289.80122 -1244.61389 0.00102 0.00000 0.00000 0.00000 - C 1.85004 1.79631 -0.01266 -0.05878 -0.00157 0.02009 -760.24247 -792.11051 -1321.89131 0.00631 0.00000 0.00000 0.00000 - C 2.71863 2.66492 0.85996 0.00294 0.02807 0.03531 -65.41947 -646.14680 -825.81099 -0.00762 0.00000 0.00000 0.00000 - C 1.71857 3.58212 1.75244 0.05327 -0.01099 -0.01287 -1.34993 493.80251 1610.18466 -0.00403 0.00000 0.00000 0.00000 - C 2.63356 4.46114 2.71245 0.01880 -0.06442 -0.00918 668.91965 -176.06162 -244.75609 0.01286 0.00000 0.00000 0.00000 - C 3.60846 1.77924 1.83127 -0.04222 -0.01342 -0.04640 1478.03899 -421.74281 1338.12476 0.00566 0.00000 0.00000 0.00000 - C 4.46125 2.62242 2.63896 0.04608 0.05825 0.04561 957.22077 -189.56228 -699.08133 0.00092 0.00000 0.00000 0.00000 - C 3.57766 -0.05049 0.03115 -0.01906 0.03346 -0.02985 1432.37614 -1158.33404 1455.30201 -0.01502 0.00000 0.00000 0.00000 - C 4.47019 0.94305 0.89346 -0.03299 -0.04504 0.01739 1857.26011 1672.06322 -1283.79756 0.01080 0.00000 0.00000 0.00000 -16 -time= 371.000 (fs) Energy= -92.30509 (Hartree) Temperature= 1153.474 (Given Temp.= 728.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08709 3.55101 3.54295 -0.04367 -0.01234 0.00420 -299.03637 -151.95673 -277.40837 0.00769 0.00000 0.00000 0.00000 - C 0.88234 4.48172 4.45400 0.02605 -0.00348 0.01753 -806.77043 704.15816 -854.34367 -0.00923 0.00000 0.00000 0.00000 - C -0.10426 1.73991 1.81047 -0.00015 0.02323 -0.07336 -371.97899 452.44532 -297.71628 -0.00160 0.00000 0.00000 0.00000 - C 0.82634 2.63982 2.55829 0.02517 0.01218 0.06383 -89.53402 748.19254 553.61407 -0.00761 0.00000 0.00000 0.00000 - C 1.80939 0.03641 1.80576 -0.04407 -0.00168 -0.02432 364.59268 -916.10657 1047.91793 0.00442 0.00000 0.00000 0.00000 - C 2.71462 0.88431 2.74080 0.00825 0.00154 -0.00956 -1746.15440 1133.47351 215.71784 -0.00840 0.00000 0.00000 0.00000 - C 1.74636 1.78470 3.58491 0.00153 0.01278 -0.08420 -23.33335 -1001.14467 442.81741 0.00465 0.00000 0.00000 0.00000 - C 2.54783 2.69568 4.39468 0.07283 -0.00833 0.07497 -2221.61259 258.28251 -938.71542 -0.00148 0.00000 0.00000 0.00000 - C 1.84040 1.78868 -0.02448 -0.04528 0.00205 0.02520 -964.06168 -763.44463 -1182.29856 0.00821 0.00000 0.00000 0.00000 - C 2.71813 2.65988 0.85349 0.00102 0.02554 0.04336 -50.37399 -504.08974 -646.57731 -0.00864 0.00000 0.00000 0.00000 - C 1.72071 3.58639 1.76731 0.05916 -0.01002 -0.02986 214.36981 427.57351 1487.01533 -0.00248 0.00000 0.00000 0.00000 - C 2.64072 4.45685 2.70974 0.01801 -0.06381 -0.00423 715.64473 -428.71826 -271.07882 0.01595 0.00000 0.00000 0.00000 - C 3.62088 1.77466 1.84218 -0.05287 -0.00342 -0.06521 1242.30858 -457.32601 1091.37737 0.00369 0.00000 0.00000 0.00000 - C 4.47226 2.62297 2.63412 0.04131 0.05207 0.05584 1101.50852 54.36800 -483.81132 0.00337 0.00000 0.00000 0.00000 - C 3.59058 -0.06021 0.04385 -0.02387 0.04167 -0.04185 1292.31677 -971.84325 1270.30441 -0.02032 0.00000 0.00000 0.00000 - C 4.48661 0.95722 0.88189 -0.04434 -0.06792 0.04768 1642.11473 1416.13631 -1156.81462 0.01179 0.00000 0.00000 0.00000 -16 -time= 372.000 (fs) Energy= -92.29406 (Hartree) Temperature= 907.579 (Given Temp.= 727.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08248 3.54906 3.54048 -0.04865 -0.00467 0.00919 -461.44662 -194.83472 -247.66149 0.00910 0.00000 0.00000 0.00000 - C 0.87570 4.48830 4.44656 0.02588 -0.01071 0.02213 -664.18351 657.65597 -744.21327 -0.01050 0.00000 0.00000 0.00000 - C -0.10781 1.74516 1.80467 -0.00036 0.02273 -0.06915 -355.24194 525.41993 -580.33024 -0.00289 0.00000 0.00000 0.00000 - C 0.82650 2.64745 2.56615 0.01998 0.00586 0.05458 16.50269 762.92885 785.93987 -0.00881 0.00000 0.00000 0.00000 - C 1.81110 0.02760 1.81478 -0.05218 0.01432 -0.03575 170.02193 -880.73182 901.43765 0.00522 0.00000 0.00000 0.00000 - C 2.69830 0.89519 2.74248 0.02755 -0.01518 -0.00879 -1632.18925 1087.50055 167.15759 -0.00883 0.00000 0.00000 0.00000 - C 1.74620 1.77566 3.58574 -0.00082 0.03162 -0.09445 -15.85260 -903.44918 82.30784 0.00784 0.00000 0.00000 0.00000 - C 2.52959 2.69781 4.38875 0.08875 -0.01207 0.08162 -1824.90507 212.74055 -592.67728 -0.00336 0.00000 0.00000 0.00000 - C 1.82938 1.78148 -0.03474 -0.02878 0.00503 0.03040 -1102.34095 -720.04402 -1026.09215 0.00938 0.00000 0.00000 0.00000 - C 2.71769 2.65610 0.84908 -0.00190 0.02169 0.04809 -43.68698 -377.74114 -441.66513 -0.00950 0.00000 0.00000 0.00000 - C 1.72515 3.59007 1.78029 0.06267 -0.01081 -0.04291 443.69327 367.38364 1297.94901 -0.00096 0.00000 0.00000 0.00000 - C 2.64827 4.45019 2.70698 0.01587 -0.05856 -0.00102 755.68117 -666.73065 -275.70380 0.01856 0.00000 0.00000 0.00000 - C 3.63060 1.77016 1.84996 -0.05864 0.00733 -0.07757 971.77375 -450.08607 777.73418 0.00136 0.00000 0.00000 0.00000 - C 4.48444 2.62559 2.63176 0.03154 0.04293 0.06135 1217.90779 262.19047 -235.98691 0.00621 0.00000 0.00000 0.00000 - C 3.60194 -0.06780 0.05428 -0.02703 0.04742 -0.04976 1136.61231 -758.77598 1042.75164 -0.02561 0.00000 0.00000 0.00000 - C 4.50048 0.96798 0.87279 -0.05454 -0.08682 0.07194 1387.65400 1076.57363 -910.94753 0.01279 0.00000 0.00000 0.00000 -16 -time= 373.000 (fs) Energy= -92.28584 (Hartree) Temperature= 699.855 (Given Temp.= 726.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07612 3.54702 3.53849 -0.05078 0.00314 0.01502 -636.08966 -204.57306 -198.93958 0.01044 0.00000 0.00000 0.00000 - C 0.87041 4.49414 4.44036 0.02328 -0.01722 0.02413 -528.40716 583.58490 -619.98110 -0.01101 0.00000 0.00000 0.00000 - C -0.11121 1.75109 1.79635 0.00092 0.02131 -0.06082 -339.88174 592.56501 -832.31476 -0.00474 0.00000 0.00000 0.00000 - C 0.82747 2.65496 2.57585 0.01497 -0.00020 0.04253 96.55116 750.82640 969.51153 -0.00975 0.00000 0.00000 0.00000 - C 1.81061 0.01978 1.82193 -0.05549 0.02860 -0.04321 -48.48043 -781.70009 714.90682 0.00608 0.00000 0.00000 0.00000 - C 2.68386 0.90494 2.74371 0.04308 -0.02992 -0.01106 -1444.31958 975.24166 123.87535 -0.00890 0.00000 0.00000 0.00000 - C 1.74602 1.76833 3.58271 -0.00352 0.04839 -0.09652 -18.26042 -733.49573 -302.89757 0.01051 0.00000 0.00000 0.00000 - C 2.51578 2.69935 4.38640 0.10037 -0.01587 0.08233 -1380.92281 153.99665 -235.33385 -0.00453 0.00000 0.00000 0.00000 - C 1.81771 1.77482 -0.04329 -0.01060 0.00707 0.03553 -1166.76511 -666.02285 -855.25318 0.00975 0.00000 0.00000 0.00000 - C 2.71720 2.65338 0.84681 -0.00511 0.01714 0.04995 -49.13667 -272.51224 -226.76338 -0.01007 0.00000 0.00000 0.00000 - C 1.73191 3.59313 1.79093 0.06324 -0.01361 -0.05155 676.12930 306.48895 1063.93653 0.00061 0.00000 0.00000 0.00000 - C 2.65612 4.44147 2.70431 0.01315 -0.04955 0.00053 784.52961 -871.95614 -266.87111 0.02058 0.00000 0.00000 0.00000 - C 3.63749 1.76617 1.85424 -0.06020 0.01785 -0.08335 689.65795 -399.42917 428.11784 -0.00123 0.00000 0.00000 0.00000 - C 4.49732 2.62982 2.63199 0.01751 0.03180 0.06236 1288.37025 423.22393 22.79265 0.00899 0.00000 0.00000 0.00000 - C 3.61169 -0.07311 0.06221 -0.02919 0.05096 -0.05377 974.40675 -531.80921 793.01321 -0.03018 0.00000 0.00000 0.00000 - C 4.51151 0.97474 0.86701 -0.06197 -0.10000 0.08787 1102.61856 675.57100 -577.79940 0.01345 0.00000 0.00000 0.00000 -16 -time= 374.000 (fs) Energy= -92.28242 (Hartree) Temperature= 561.280 (Given Temp.= 725.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06800 3.54519 3.53720 -0.05014 0.01042 0.02091 -811.31831 -182.28599 -128.99388 0.01177 0.00000 0.00000 0.00000 - C 0.86632 4.49900 4.43542 0.01871 -0.02303 0.02402 -409.64586 486.80991 -493.55040 -0.01097 0.00000 0.00000 0.00000 - C -0.11441 1.75760 1.78596 0.00349 0.01898 -0.04933 -320.18939 650.93394 -1038.99058 -0.00684 0.00000 0.00000 0.00000 - C 0.82900 2.66211 2.58681 0.01072 -0.00530 0.02884 152.55775 714.98017 1095.94657 -0.01034 0.00000 0.00000 0.00000 - C 1.80791 0.01348 1.82700 -0.05439 0.04072 -0.04711 -270.19403 -629.65163 507.02003 0.00720 0.00000 0.00000 0.00000 - C 2.67183 0.91303 2.74445 0.05431 -0.04177 -0.01607 -1202.77362 808.89305 73.43779 -0.00889 0.00000 0.00000 0.00000 - C 1.74570 1.76329 3.57592 -0.00757 0.06108 -0.08971 -31.53710 -503.80786 -678.49006 0.01247 0.00000 0.00000 0.00000 - C 2.50667 2.70018 4.38748 0.10772 -0.01941 0.07771 -911.01439 82.73319 108.13145 -0.00527 0.00000 0.00000 0.00000 - C 1.80616 1.76876 -0.05001 0.00779 0.00805 0.04043 -1154.94297 -606.33082 -671.80656 0.00957 0.00000 0.00000 0.00000 - C 2.71652 2.65147 0.84666 -0.00810 0.01248 0.04929 -67.40325 -190.55246 -14.47783 -0.01018 0.00000 0.00000 0.00000 - C 1.74091 3.59550 1.79899 0.06068 -0.01829 -0.05579 899.99247 237.25111 806.07880 0.00211 0.00000 0.00000 0.00000 - C 2.66413 4.43116 2.70179 0.01036 -0.03775 0.00070 801.06585 -1031.25918 -252.26033 0.02180 0.00000 0.00000 0.00000 - C 3.64164 1.76308 1.85496 -0.05832 0.02710 -0.08301 414.42361 -308.67344 71.54372 -0.00376 0.00000 0.00000 0.00000 - C 4.51031 2.63514 2.63473 0.00078 0.01993 0.05930 1298.95203 531.86854 273.52881 0.01113 0.00000 0.00000 0.00000 - C 3.61980 -0.07612 0.06760 -0.03078 0.05250 -0.05436 811.08524 -301.14814 538.85154 -0.03314 0.00000 0.00000 0.00000 - C 4.51952 0.97714 0.86505 -0.06533 -0.10612 0.09406 800.94196 240.23960 -195.96906 0.01333 0.00000 0.00000 0.00000 -16 -time= 375.000 (fs) Energy= -92.28440 (Hartree) Temperature= 502.412 (Given Temp.= 724.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05824 3.54388 3.53681 -0.04688 0.01664 0.02610 -976.50133 -131.70130 -38.56235 0.01292 0.00000 0.00000 0.00000 - C 0.86316 4.50272 4.43168 0.01295 -0.02786 0.02232 -315.19543 371.46702 -373.79221 -0.01057 0.00000 0.00000 0.00000 - C -0.11733 1.76457 1.77405 0.00718 0.01566 -0.03545 -291.34610 697.74771 -1190.42136 -0.00879 0.00000 0.00000 0.00000 - C 0.83088 2.66872 2.59843 0.00733 -0.00894 0.01446 188.86650 660.79408 1162.06031 -0.01059 0.00000 0.00000 0.00000 - C 1.80313 0.00912 1.82993 -0.04946 0.05013 -0.04799 -477.44360 -436.08388 293.40953 0.00845 0.00000 0.00000 0.00000 - C 2.66255 0.91906 2.74450 0.06116 -0.04995 -0.02306 -928.01737 603.04528 5.16403 -0.00877 0.00000 0.00000 0.00000 - C 1.74509 1.76095 3.56583 -0.01289 0.06819 -0.07461 -60.63455 -233.79384 -1009.62129 0.01357 0.00000 0.00000 0.00000 - C 2.50233 2.70018 4.39165 0.11072 -0.02206 0.06856 -433.96994 0.61912 417.07625 -0.00567 0.00000 0.00000 0.00000 - C 1.79546 1.76330 -0.05479 0.02497 0.00777 0.04484 -1070.33846 -545.82851 -477.53737 0.00906 0.00000 0.00000 0.00000 - C 2.71556 2.65016 0.84852 -0.01057 0.00816 0.04649 -96.99105 -131.25849 185.32557 -0.00978 0.00000 0.00000 0.00000 - C 1.75195 3.59703 1.80443 0.05486 -0.02441 -0.05597 1103.70901 152.56433 543.65450 0.00356 0.00000 0.00000 0.00000 - C 2.67219 4.41979 2.69941 0.00787 -0.02405 -0.00020 806.08474 -1136.20552 -237.80178 0.02212 0.00000 0.00000 0.00000 - C 3.64324 1.76123 1.85229 -0.05404 0.03405 -0.07733 159.78057 -184.88679 -267.01965 -0.00597 0.00000 0.00000 0.00000 - C 4.52274 2.64102 2.63973 -0.01700 0.00876 0.05299 1242.34011 588.01035 500.51237 0.01239 0.00000 0.00000 0.00000 - C 3.62629 -0.07688 0.07054 -0.03196 0.05201 -0.05183 649.44382 -75.12743 294.52261 -0.03408 0.00000 0.00000 0.00000 - C 4.52452 0.97515 0.86698 -0.06418 -0.10467 0.09045 500.21309 -199.36211 193.03085 0.01214 0.00000 0.00000 0.00000 -16 -time= 376.000 (fs) Energy= -92.29100 (Hartree) Temperature= 514.527 (Given Temp.= 723.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04702 3.54329 3.53750 -0.04117 0.02120 0.02987 -1122.00211 -58.39127 68.71423 0.01366 0.00000 0.00000 0.00000 - C 0.86068 4.50514 4.42902 0.00653 -0.03143 0.01956 -248.69779 242.30172 -266.70197 -0.00986 0.00000 0.00000 0.00000 - C -0.11982 1.77187 1.76125 0.01193 0.01127 -0.02001 -249.21634 729.75989 -1280.05560 -0.01034 0.00000 0.00000 0.00000 - C 0.83298 2.67467 2.61011 0.00467 -0.01086 0.00019 209.97140 595.04414 1168.24192 -0.01035 0.00000 0.00000 0.00000 - C 1.79658 0.00699 1.83080 -0.04158 0.05617 -0.04630 -655.85739 -213.69884 86.28765 0.00955 0.00000 0.00000 0.00000 - C 2.65616 0.92280 2.74362 0.06345 -0.05378 -0.03095 -639.08029 374.18119 -88.20387 -0.00843 0.00000 0.00000 0.00000 - C 1.74399 1.76147 3.55317 -0.01842 0.06910 -0.05293 -110.00286 52.45685 -1265.63594 0.01369 0.00000 0.00000 0.00000 - C 2.50266 2.69930 4.39841 0.10923 -0.02303 0.05574 33.00871 -88.39573 675.43417 -0.00574 0.00000 0.00000 0.00000 - C 1.78625 1.75840 -0.05753 0.03973 0.00641 0.04845 -921.24692 -489.72233 -274.74532 0.00830 0.00000 0.00000 0.00000 - C 2.71420 2.64924 0.85217 -0.01241 0.00444 0.04188 -135.35130 -92.22834 364.91995 -0.00895 0.00000 0.00000 0.00000 - C 1.76470 3.59750 1.80736 0.04611 -0.03125 -0.05254 1275.71756 47.19377 293.05028 0.00496 0.00000 0.00000 0.00000 - C 2.68020 4.40797 2.69714 0.00573 -0.00923 -0.00181 801.58712 -1182.10884 -227.82688 0.02155 0.00000 0.00000 0.00000 - C 3.64258 1.76084 1.84661 -0.04807 0.03790 -0.06725 -65.83783 -38.80532 -567.47233 -0.00759 0.00000 0.00000 0.00000 - C 4.53391 2.64699 2.64666 -0.03396 -0.00052 0.04406 1117.69769 597.07073 692.19301 0.01267 0.00000 0.00000 0.00000 - C 3.63120 -0.07549 0.07126 -0.03261 0.04934 -0.04657 491.01721 138.60658 71.86946 -0.03297 0.00000 0.00000 0.00000 - C 4.52670 0.96901 0.87248 -0.05904 -0.09627 0.07834 218.29315 -613.26422 549.93122 0.00984 0.00000 0.00000 0.00000 -16 -time= 377.000 (fs) Energy= -92.30052 (Hartree) Temperature= 575.001 (Given Temp.= 722.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03463 3.54359 3.53936 -0.03340 0.02372 0.03184 -1239.04784 30.05528 186.52121 0.01387 0.00000 0.00000 0.00000 - C 0.85856 4.50619 4.42726 0.00015 -0.03348 0.01618 -211.35888 104.65205 -175.79161 -0.00891 0.00000 0.00000 0.00000 - C -0.12172 1.77931 1.74821 0.01777 0.00580 -0.00378 -190.02438 743.30803 -1304.46066 -0.01124 0.00000 0.00000 0.00000 - C 0.83518 2.67992 2.62129 0.00233 -0.01092 -0.01313 219.55264 525.04681 1117.60275 -0.00956 0.00000 0.00000 0.00000 - C 1.78862 0.00722 1.82975 -0.03152 0.05824 -0.04251 -795.12126 22.96389 -104.65871 0.01011 0.00000 0.00000 0.00000 - C 2.65262 0.92420 2.74152 0.06122 -0.05289 -0.03867 -354.36738 140.38466 -209.38595 -0.00773 0.00000 0.00000 0.00000 - C 1.74220 1.76477 3.53893 -0.02222 0.06391 -0.02738 -179.64581 329.69128 -1423.81205 0.01278 0.00000 0.00000 0.00000 - C 2.50739 2.69752 4.40712 0.10300 -0.02161 0.04022 473.19539 -177.48090 871.09676 -0.00539 0.00000 0.00000 0.00000 - C 1.77905 1.75398 -0.05820 0.05117 0.00421 0.05092 -720.04225 -442.08876 -66.66374 0.00731 0.00000 0.00000 0.00000 - C 2.71241 2.64854 0.85735 -0.01358 0.00145 0.03565 -179.59727 -70.08465 518.22691 -0.00785 0.00000 0.00000 0.00000 - C 1.77876 3.59669 1.80803 0.03493 -0.03798 -0.04610 1405.88705 -81.09924 67.75517 0.00630 0.00000 0.00000 0.00000 - C 2.68810 4.39630 2.69488 0.00392 0.00588 -0.00383 789.40424 -1167.19258 -225.02885 0.02008 0.00000 0.00000 0.00000 - C 3.64000 1.76201 1.83847 -0.04097 0.03820 -0.05375 -257.32266 116.27229 -814.31991 -0.00843 0.00000 0.00000 0.00000 - C 4.54322 2.65268 2.65505 -0.04878 -0.00716 0.03330 931.09123 568.78851 839.91918 0.01200 0.00000 0.00000 0.00000 - C 3.63458 -0.07217 0.07007 -0.03254 0.04448 -0.03897 337.49882 332.14496 -119.51806 -0.03008 0.00000 0.00000 0.00000 - C 4.52640 0.95926 0.88090 -0.05122 -0.08222 0.06003 -30.10163 -975.36163 842.51755 0.00673 0.00000 0.00000 0.00000 -16 -time= 378.000 (fs) Energy= -92.31086 (Hartree) Temperature= 654.613 (Given Temp.= 721.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02142 3.54484 3.54244 -0.02399 0.02396 0.03170 -1320.45320 124.77471 307.22548 0.01353 0.00000 0.00000 0.00000 - C 0.85655 4.50584 4.42623 -0.00567 -0.03376 0.01250 -201.64970 -35.22209 -102.72945 -0.00782 0.00000 0.00000 0.00000 - C -0.12282 1.78665 1.73558 0.02460 -0.00069 0.01253 -109.98280 734.62744 -1263.16937 -0.01133 0.00000 0.00000 0.00000 - C 0.83737 2.68450 2.63145 -0.00005 -0.00933 -0.02492 219.38255 458.20610 1016.00670 -0.00820 0.00000 0.00000 0.00000 - C 1.77974 0.00979 1.82703 -0.02018 0.05598 -0.03698 -888.20252 257.62150 -272.08837 0.00987 0.00000 0.00000 0.00000 - C 2.65170 0.92341 2.73796 0.05454 -0.04729 -0.04527 -91.43327 -79.56244 -356.70632 -0.00662 0.00000 0.00000 0.00000 - C 1.73958 1.77051 3.52421 -0.02267 0.05348 -0.00097 -261.80864 573.97626 -1472.79760 0.01078 0.00000 0.00000 0.00000 - C 2.51608 2.69495 4.41708 0.09209 -0.01721 0.02290 869.23370 -257.09233 995.99021 -0.00442 0.00000 0.00000 0.00000 - C 1.77423 1.74992 -0.05678 0.05871 0.00160 0.05187 -481.89366 -405.77756 142.18766 0.00624 0.00000 0.00000 0.00000 - C 2.71014 2.64793 0.86375 -0.01412 -0.00080 0.02810 -226.81233 -61.06878 639.92395 -0.00675 0.00000 0.00000 0.00000 - C 1.79362 3.59438 1.80682 0.02207 -0.04379 -0.03732 1486.13001 -231.09483 -121.63923 0.00739 0.00000 0.00000 0.00000 - C 2.69581 4.38537 2.69258 0.00223 0.02046 -0.00603 770.95751 -1092.68094 -230.76317 0.01758 0.00000 0.00000 0.00000 - C 3.63589 1.76467 1.82850 -0.03310 0.03500 -0.03790 -411.94946 265.83131 -996.41911 -0.00857 0.00000 0.00000 0.00000 - C 4.55016 2.65783 2.66444 -0.06029 -0.01095 0.02139 693.32453 515.23909 938.15386 0.01062 0.00000 0.00000 0.00000 - C 3.63649 -0.06719 0.06735 -0.03159 0.03734 -0.02958 191.18940 497.73070 -271.96111 -0.02590 0.00000 0.00000 0.00000 - C 4.52404 0.94660 0.89139 -0.04225 -0.06426 0.03825 -236.03211 -1265.50814 1048.78586 0.00360 0.00000 0.00000 0.00000 -16 -time= 379.000 (fs) Energy= -92.32002 (Hartree) Temperature= 724.996 (Given Temp.= 720.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00782 3.54700 3.54666 -0.01364 0.02204 0.02944 -1360.77481 216.38801 422.18174 0.01252 0.00000 0.00000 0.00000 - C 0.85439 4.50413 4.42575 -0.01044 -0.03216 0.00885 -215.98167 -170.23273 -47.79651 -0.00668 0.00000 0.00000 0.00000 - C -0.12288 1.79365 1.72400 0.03221 -0.00793 0.02822 -5.83072 700.30668 -1158.18175 -0.01069 0.00000 0.00000 0.00000 - C 0.83947 2.68851 2.64016 -0.00262 -0.00644 -0.03459 209.67445 400.81967 871.40113 -0.00647 0.00000 0.00000 0.00000 - C 1.77043 0.01452 1.82293 -0.00834 0.04943 -0.03014 -931.72172 473.05505 -410.04594 0.00870 0.00000 0.00000 0.00000 - C 2.65303 0.92074 2.73271 0.04399 -0.03740 -0.04988 133.04690 -267.36781 -524.57552 -0.00509 0.00000 0.00000 0.00000 - C 1.73616 1.77817 3.51007 -0.01899 0.03897 0.02364 -342.34220 765.71675 -1413.39882 0.00788 0.00000 0.00000 0.00000 - C 2.52812 2.69180 4.42753 0.07684 -0.00989 0.00473 1204.30984 -315.59598 1045.72114 -0.00270 0.00000 0.00000 0.00000 - C 1.77199 1.74610 -0.05332 0.06208 -0.00088 0.05094 -223.71272 -381.79094 345.83357 0.00515 0.00000 0.00000 0.00000 - C 2.70739 2.64731 0.87101 -0.01397 -0.00242 0.01957 -274.27734 -61.61245 725.99497 -0.00563 0.00000 0.00000 0.00000 - C 1.80874 3.59040 1.80414 0.00811 -0.04784 -0.02697 1511.37476 -398.24338 -267.44817 0.00783 0.00000 0.00000 0.00000 - C 2.70328 4.37575 2.69012 0.00058 0.03373 -0.00814 746.72106 -962.79984 -245.29647 0.01444 0.00000 0.00000 0.00000 - C 3.63060 1.76863 1.81743 -0.02470 0.02865 -0.02064 -528.20634 396.05656 -1106.95177 -0.00818 0.00000 0.00000 0.00000 - C 4.55435 2.66232 2.67428 -0.06786 -0.01212 0.00914 419.49522 448.83075 984.24250 0.00877 0.00000 0.00000 0.00000 - C 3.63704 -0.06092 0.06355 -0.02965 0.02829 -0.01905 55.09842 627.42437 -379.99732 -0.02115 0.00000 0.00000 0.00000 - C 4.52007 0.93189 0.90297 -0.03324 -0.04423 0.01551 -396.87313 -1470.95473 1158.31723 0.00129 0.00000 0.00000 0.00000 -16 -time= 380.000 (fs) Energy= -92.32661 (Hartree) Temperature= 764.660 (Given Temp.= 719.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00576 3.54997 3.55189 -0.00305 0.01829 0.02516 -1357.55123 296.29278 522.98576 0.01081 0.00000 0.00000 0.00000 - C 0.85190 4.50120 4.42565 -0.01375 -0.02876 0.00555 -249.00645 -292.96630 -10.09391 -0.00560 0.00000 0.00000 0.00000 - C -0.12163 1.80004 1.71405 0.04016 -0.01561 0.04264 124.63505 638.16267 -994.37226 -0.00945 0.00000 0.00000 0.00000 - C 0.84137 2.69208 2.64710 -0.00532 -0.00280 -0.04163 189.96387 357.59919 693.81699 -0.00474 0.00000 0.00000 0.00000 - C 1.76117 0.02105 1.81778 0.00328 0.03932 -0.02257 -925.50828 652.74958 -514.51635 0.00676 0.00000 0.00000 0.00000 - C 2.65608 0.91666 2.72567 0.03053 -0.02423 -0.05207 305.18527 -407.13199 -703.97973 -0.00329 0.00000 0.00000 0.00000 - C 1.73211 1.78707 3.49750 -0.01155 0.02199 0.04447 -404.53746 890.50519 -1257.15948 0.00471 0.00000 0.00000 0.00000 - C 2.54276 2.68838 4.43773 0.05803 -0.00021 -0.01327 1463.31230 -341.99436 1019.74260 -0.00030 0.00000 0.00000 0.00000 - C 1.77236 1.74241 -0.04795 0.06116 -0.00278 0.04788 36.96096 -368.90117 536.87786 0.00407 0.00000 0.00000 0.00000 - C 2.70420 2.64662 0.87875 -0.01312 -0.00365 0.01037 -319.10872 -68.71287 773.80908 -0.00439 0.00000 0.00000 0.00000 - C 1.82353 3.58465 1.80049 -0.00611 -0.04953 -0.01593 1479.13001 -574.59564 -365.21091 0.00761 0.00000 0.00000 0.00000 - C 2.71044 4.36790 2.68745 -0.00122 0.04504 -0.00988 716.85677 -784.88044 -267.84361 0.01089 0.00000 0.00000 0.00000 - C 3.62455 1.77358 1.80600 -0.01599 0.01973 -0.00311 -605.50821 494.97295 -1143.03713 -0.00739 0.00000 0.00000 0.00000 - C 4.55562 2.66612 2.68407 -0.07112 -0.01128 -0.00260 126.84868 380.54642 978.74855 0.00672 0.00000 0.00000 0.00000 - C 3.63637 -0.05377 0.05914 -0.02686 0.01781 -0.00816 -67.29571 714.95592 -440.88702 -0.01628 0.00000 0.00000 0.00000 - C 4.51493 0.91603 0.91468 -0.02478 -0.02357 -0.00618 -514.37685 -1586.60194 1171.11957 -0.00014 0.00000 0.00000 0.00000 -16 -time= 381.000 (fs) Energy= -92.33002 (Hartree) Temperature= 763.080 (Given Temp.= 718.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01887 3.55354 3.55791 0.00703 0.01332 0.01905 -1311.43081 357.57832 602.03712 0.00846 0.00000 0.00000 0.00000 - C 0.84896 4.49724 4.42578 -0.01532 -0.02382 0.00281 -293.95428 -396.62276 12.61735 -0.00462 0.00000 0.00000 0.00000 - C -0.11882 1.80551 1.70626 0.04765 -0.02284 0.05490 281.63724 547.56745 -779.14617 -0.00775 0.00000 0.00000 0.00000 - C 0.84297 2.69539 2.65205 -0.00772 0.00067 -0.04565 160.16989 330.89106 495.32016 -0.00335 0.00000 0.00000 0.00000 - C 1.75245 0.02889 1.81194 0.01401 0.02650 -0.01466 -872.38960 783.70737 -583.82054 0.00446 0.00000 0.00000 0.00000 - C 2.66024 0.91179 2.71683 0.01552 -0.00912 -0.05150 415.46651 -487.53224 -884.42852 -0.00138 0.00000 0.00000 0.00000 - C 1.72777 1.79648 3.48727 -0.00156 0.00414 0.06046 -433.88997 941.11186 -1023.22020 0.00195 0.00000 0.00000 0.00000 - C 2.55911 2.68510 4.44695 0.03692 0.01072 -0.03001 1634.87607 -328.05151 921.91787 0.00234 0.00000 0.00000 0.00000 - C 1.77519 1.73877 -0.04088 0.05633 -0.00371 0.04260 282.69249 -364.15721 707.25525 0.00288 0.00000 0.00000 0.00000 - C 2.70062 2.64582 0.88657 -0.01152 -0.00472 0.00109 -358.47739 -80.46412 782.22390 -0.00300 0.00000 0.00000 0.00000 - C 1.83743 3.57715 1.79635 -0.01998 -0.04834 -0.00497 1390.54981 -750.10279 -414.09321 0.00701 0.00000 0.00000 0.00000 - C 2.71725 4.36221 2.68448 -0.00313 0.05381 -0.01095 680.91715 -568.74596 -296.43376 0.00707 0.00000 0.00000 0.00000 - C 3.61811 1.77911 1.79494 -0.00737 0.00920 0.01354 -644.13679 553.48305 -1106.47962 -0.00629 0.00000 0.00000 0.00000 - C 4.55396 2.66931 2.69332 -0.07021 -0.00926 -0.01305 -166.40918 318.54929 925.85436 0.00475 0.00000 0.00000 0.00000 - C 3.63464 -0.04621 0.05459 -0.02341 0.00681 0.00217 -173.12261 756.24268 -455.04762 -0.01149 0.00000 0.00000 0.00000 - C 4.50900 0.89989 0.92564 -0.01700 -0.00368 -0.02520 -592.49852 -1613.45450 1095.44362 -0.00106 0.00000 0.00000 0.00000 -16 -time= 382.000 (fs) Energy= -92.33059 (Hartree) Temperature= 722.246 (Given Temp.= 717.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03114 3.55750 3.56444 0.01581 0.00779 0.01129 -1226.29706 396.08662 652.87319 0.00563 0.00000 0.00000 0.00000 - C 0.84552 4.49248 4.42601 -0.01492 -0.01772 0.00092 -343.26235 -475.72241 23.28812 -0.00372 0.00000 0.00000 0.00000 - C -0.11419 1.80983 1.70103 0.05368 -0.02889 0.06424 462.13582 431.55014 -523.50133 -0.00577 0.00000 0.00000 0.00000 - C 0.84419 2.69859 2.65494 -0.00936 0.00324 -0.04639 121.94097 319.37234 289.08031 -0.00244 0.00000 0.00000 0.00000 - C 1.74467 0.03746 1.80576 0.02313 0.01215 -0.00704 -778.04281 857.08673 -618.02256 0.00223 0.00000 0.00000 0.00000 - C 2.66484 0.90676 2.70628 0.00039 0.00638 -0.04804 460.19706 -503.26361 -1054.66049 0.00049 0.00000 0.00000 0.00000 - C 1.72356 1.80566 3.47992 0.00931 -0.01275 0.07106 -421.48862 917.23613 -734.56161 -0.00001 0.00000 0.00000 0.00000 - C 2.57624 2.68239 4.45455 0.01520 0.02133 -0.04425 1713.42721 -270.43120 760.49086 0.00466 0.00000 0.00000 0.00000 - C 1.78017 1.73514 -0.03239 0.04807 -0.00348 0.03513 498.27575 -363.31569 848.80344 0.00152 0.00000 0.00000 0.00000 - C 2.69672 2.64486 0.89409 -0.00896 -0.00582 -0.00781 -389.62586 -95.98494 752.62717 -0.00147 0.00000 0.00000 0.00000 - C 1.84993 3.56802 1.79219 -0.03305 -0.04396 0.00527 1249.49879 -913.09771 -416.42845 0.00624 0.00000 0.00000 0.00000 - C 2.72364 4.35895 2.68120 -0.00509 0.05958 -0.01115 638.73429 -326.39274 -328.07623 0.00310 0.00000 0.00000 0.00000 - C 3.61165 1.78478 1.78490 0.00076 -0.00199 0.02824 -646.14796 566.84293 -1003.97723 -0.00498 0.00000 0.00000 0.00000 - C 4.54952 2.67198 2.70165 -0.06549 -0.00690 -0.02153 -443.27742 267.37246 832.86780 0.00308 0.00000 0.00000 0.00000 - C 3.63203 -0.03869 0.05032 -0.01968 -0.00399 0.01103 -260.39531 751.13361 -426.76149 -0.00698 0.00000 0.00000 0.00000 - C 4.50265 0.88431 0.93510 -0.00973 0.01435 -0.04049 -635.67253 -1558.47266 945.95848 -0.00159 0.00000 0.00000 0.00000 -16 -time= 383.000 (fs) Energy= -92.32932 (Hartree) Temperature= 654.633 (Given Temp.= 716.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04223 3.56161 3.57114 0.02265 0.00237 0.00208 -1109.34219 410.65760 670.18904 0.00254 0.00000 0.00000 0.00000 - C 0.84164 4.48721 4.42627 -0.01250 -0.01110 0.00007 -388.78673 -526.66219 25.87348 -0.00273 0.00000 0.00000 0.00000 - C -0.10760 1.81279 1.69861 0.05724 -0.03278 0.06977 659.29289 296.21500 -241.11671 -0.00379 0.00000 0.00000 0.00000 - C 0.84498 2.70177 2.65583 -0.00968 0.00422 -0.04374 78.78388 318.84137 88.81693 -0.00188 0.00000 0.00000 0.00000 - C 1.73816 0.04615 1.79956 0.03013 -0.00242 -0.00038 -650.85841 869.37009 -619.90449 0.00022 0.00000 0.00000 0.00000 - C 2.66926 0.90220 2.69425 -0.01349 0.02080 -0.04166 441.86429 -455.53356 -1203.49771 0.00219 0.00000 0.00000 0.00000 - C 1.71990 1.81392 3.47577 0.01932 -0.02713 0.07626 -365.63283 826.16232 -415.49134 -0.00123 0.00000 0.00000 0.00000 - C 2.59325 2.68067 4.46004 -0.00512 0.02990 -0.05471 1700.82111 -172.29732 548.48010 0.00649 0.00000 0.00000 0.00000 - C 1.78688 1.73152 -0.02285 0.03710 -0.00211 0.02592 671.15694 -361.51718 954.08766 -0.00001 0.00000 0.00000 0.00000 - C 2.69263 2.64371 0.90098 -0.00548 -0.00714 -0.01569 -409.05440 -115.19977 688.38670 0.00017 0.00000 0.00000 0.00000 - C 1.86055 3.55751 1.78841 -0.04486 -0.03641 0.01414 1061.78752 -1051.26929 -377.22189 0.00528 0.00000 0.00000 0.00000 - C 2.72955 4.35823 2.67761 -0.00697 0.06209 -0.01016 590.50066 -71.09564 -359.12938 -0.00082 0.00000 0.00000 0.00000 - C 3.60549 1.79012 1.77643 0.00799 -0.01268 0.04009 -615.16801 534.44891 -846.46762 -0.00355 0.00000 0.00000 0.00000 - C 4.54263 2.67426 2.70875 -0.05753 -0.00483 -0.02766 -689.03335 228.07984 709.64987 0.00178 0.00000 0.00000 0.00000 - C 3.62875 -0.03167 0.04668 -0.01605 -0.01347 0.01754 -328.76422 702.69274 -363.82380 -0.00294 0.00000 0.00000 0.00000 - C 4.49617 0.86998 0.94251 -0.00271 0.02978 -0.05155 -647.56717 -1432.89290 741.16915 -0.00173 0.00000 0.00000 0.00000 -16 -time= 384.000 (fs) Energy= -92.32754 (Hartree) Temperature= 578.367 (Given Temp.= 715.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05193 3.56564 3.57764 0.02708 -0.00235 -0.00810 -970.10944 402.86309 649.77380 -0.00052 0.00000 0.00000 0.00000 - C 0.83741 4.48173 4.42652 -0.00806 -0.00447 0.00030 -422.68977 -548.75845 24.95732 -0.00152 0.00000 0.00000 0.00000 - C -0.09898 1.81430 1.69913 0.05734 -0.03369 0.07086 862.57757 151.12330 51.42561 -0.00190 0.00000 0.00000 0.00000 - C 0.84534 2.70500 2.65491 -0.00838 0.00307 -0.03779 36.22228 322.46360 -92.05956 -0.00163 0.00000 0.00000 0.00000 - C 1.73315 0.05438 1.79362 0.03457 -0.01613 0.00486 -501.02938 822.49761 -594.90207 -0.00141 0.00000 0.00000 0.00000 - C 2.67294 0.89868 2.68104 -0.02511 0.03290 -0.03262 368.30977 -351.61835 -1320.49270 0.00359 0.00000 0.00000 0.00000 - C 1.71718 1.82073 3.47487 0.02721 -0.03795 0.07621 -271.77344 681.17610 -89.22562 -0.00182 0.00000 0.00000 0.00000 - C 2.60932 2.68023 4.46307 -0.02235 0.03514 -0.06034 1607.11076 -43.69315 303.50712 0.00766 0.00000 0.00000 0.00000 - C 1.79481 1.72798 -0.01267 0.02435 0.00021 0.01533 792.42916 -354.31461 1017.92794 -0.00167 0.00000 0.00000 0.00000 - C 2.68850 2.64232 0.90693 -0.00108 -0.00870 -0.02207 -413.67028 -138.90209 595.30160 0.00188 0.00000 0.00000 0.00000 - C 1.86889 3.54597 1.78538 -0.05502 -0.02607 0.02112 834.70270 -1153.24746 -303.90781 0.00421 0.00000 0.00000 0.00000 - C 2.73491 4.36007 2.67376 -0.00870 0.06127 -0.00783 536.94247 183.40445 -384.90549 -0.00442 0.00000 0.00000 0.00000 - C 3.59993 1.79473 1.76995 0.01382 -0.02206 0.04838 -556.45924 460.43699 -648.03832 -0.00212 0.00000 0.00000 0.00000 - C 4.53371 2.67625 2.71442 -0.04711 -0.00362 -0.03136 -892.22205 198.96335 567.22099 0.00083 0.00000 0.00000 0.00000 - C 3.62495 -0.02548 0.04391 -0.01281 -0.02085 0.02116 -379.60218 618.28421 -277.31183 0.00057 0.00000 0.00000 0.00000 - C 4.48987 0.85747 0.94752 0.00431 0.04220 -0.05819 -630.73891 -1250.67860 500.72902 -0.00172 0.00000 0.00000 0.00000 -16 -time= 385.000 (fs) Energy= -92.32634 (Hartree) Temperature= 510.342 (Given Temp.= 714.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06013 3.56941 3.58353 0.02904 -0.00593 -0.01878 -819.52621 376.60586 589.56533 -0.00329 0.00000 0.00000 0.00000 - C 0.83304 4.47629 4.42677 -0.00188 0.00151 0.00170 -437.45331 -543.37178 25.14916 -0.00012 0.00000 0.00000 0.00000 - C -0.08839 1.81439 1.70249 0.05357 -0.03131 0.06722 1058.15365 8.66759 336.04705 -0.00017 0.00000 0.00000 0.00000 - C 0.84535 2.70821 2.65250 -0.00547 -0.00024 -0.02885 0.74826 321.52992 -241.09605 -0.00158 0.00000 0.00000 0.00000 - C 1.72975 0.06160 1.78812 0.03622 -0.02807 0.00822 -339.95876 722.73449 -550.04327 -0.00260 0.00000 0.00000 0.00000 - C 2.67545 0.89665 2.66708 -0.03384 0.04185 -0.02120 251.12199 -203.33977 -1396.68106 0.00465 0.00000 0.00000 0.00000 - C 1.71568 1.82572 3.47711 0.03223 -0.04462 0.07159 -150.19170 499.07777 223.02218 -0.00190 0.00000 0.00000 0.00000 - C 2.62381 2.68124 4.46354 -0.03548 0.03616 -0.06063 1448.70260 100.64436 46.49054 0.00802 0.00000 0.00000 0.00000 - C 1.80338 1.72460 -0.00230 0.01074 0.00323 0.00400 857.46406 -338.20869 1036.95834 -0.00340 0.00000 0.00000 0.00000 - C 2.68449 2.64064 0.91174 0.00394 -0.01042 -0.02651 -400.57996 -167.95346 480.83523 0.00363 0.00000 0.00000 0.00000 - C 1.87466 3.53388 1.78332 -0.06298 -0.01353 0.02584 576.73993 -1209.73830 -205.57413 0.00303 0.00000 0.00000 0.00000 - C 2.73970 4.36431 2.66976 -0.01022 0.05721 -0.00416 479.04220 423.88563 -400.31807 -0.00740 0.00000 0.00000 0.00000 - C 3.59516 1.79825 1.76571 0.01798 -0.02937 0.05283 -477.01966 351.95546 -424.82991 -0.00074 0.00000 0.00000 0.00000 - C 4.52326 2.67801 2.71858 -0.03501 -0.00331 -0.03271 -1045.18813 176.18370 416.34316 0.00012 0.00000 0.00000 0.00000 - C 3.62080 -0.02040 0.04211 -0.01015 -0.02547 0.02157 -415.40037 508.05799 -179.94022 0.00354 0.00000 0.00000 0.00000 - C 4.48400 0.84721 0.94996 0.01120 0.05125 -0.06053 -586.65458 -1026.73077 244.07174 -0.00179 0.00000 0.00000 0.00000 -16 -time= 386.000 (fs) Energy= -92.32631 (Hartree) Temperature= 460.956 (Given Temp.= 713.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06681 3.57278 3.58842 0.02878 -0.00827 -0.02933 -668.02663 337.31685 489.25429 -0.00564 0.00000 0.00000 0.00000 - C 0.82877 4.47115 4.42708 0.00571 0.00634 0.00407 -426.95566 -514.54257 31.11169 0.00147 0.00000 0.00000 0.00000 - C -0.07608 1.81321 1.70843 0.04609 -0.02579 0.05918 1231.34084 -118.20408 594.42619 0.00127 0.00000 0.00000 0.00000 - C 0.84513 2.71129 2.64902 -0.00131 -0.00531 -0.01741 -21.40838 307.52545 -347.83595 -0.00155 0.00000 0.00000 0.00000 - C 1.72796 0.06740 1.78318 0.03520 -0.03770 0.00955 -179.21686 579.49527 -493.92995 -0.00330 0.00000 0.00000 0.00000 - C 2.67649 0.89640 2.65283 -0.03949 0.04717 -0.00791 103.75712 -25.21308 -1424.72012 0.00530 0.00000 0.00000 0.00000 - C 1.71555 1.82870 3.48214 0.03431 -0.04717 0.06315 -13.44107 298.06511 503.79857 -0.00160 0.00000 0.00000 0.00000 - C 2.63626 2.68367 4.46153 -0.04407 0.03309 -0.05567 1245.17968 243.17333 -200.81713 0.00762 0.00000 0.00000 0.00000 - C 1.81204 1.72149 0.00780 -0.00276 0.00654 -0.00732 865.53334 -310.90080 1010.38403 -0.00515 0.00000 0.00000 0.00000 - C 2.68081 2.63861 0.91528 0.00931 -0.01196 -0.02877 -368.04486 -202.92260 353.73473 0.00535 0.00000 0.00000 0.00000 - C 1.87764 3.52173 1.78240 -0.06827 0.00016 0.02794 297.91244 -1214.26751 -92.33499 0.00175 0.00000 0.00000 0.00000 - C 2.74388 4.37069 2.66575 -0.01162 0.05030 0.00079 417.88680 638.28975 -400.52426 -0.00961 0.00000 0.00000 0.00000 - C 3.59131 1.80043 1.76377 0.02038 -0.03416 0.05332 -384.46145 218.74594 -193.26578 0.00058 0.00000 0.00000 0.00000 - C 4.51182 2.67957 2.72125 -0.02205 -0.00388 -0.03197 -1143.71204 155.77949 266.78929 -0.00042 0.00000 0.00000 0.00000 - C 3.61640 -0.01656 0.04126 -0.00812 -0.02704 0.01876 -439.31278 384.18206 -85.08182 0.00595 0.00000 0.00000 0.00000 - C 4.47883 0.83944 0.94985 0.01777 0.05680 -0.05889 -517.03049 -776.52260 -10.98879 -0.00203 0.00000 0.00000 0.00000 -16 -time= 387.000 (fs) Energy= -92.32746 (Hartree) Temperature= 432.192 (Given Temp.= 712.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07205 3.57568 3.59193 0.02686 -0.00934 -0.03900 -524.54604 290.49438 350.91520 -0.00757 0.00000 0.00000 0.00000 - C 0.82490 4.46647 4.42755 0.01401 0.00970 0.00697 -386.64830 -467.96160 46.46210 0.00316 0.00000 0.00000 0.00000 - C -0.06239 1.81103 1.71654 0.03574 -0.01793 0.04749 1368.65460 -217.70922 810.43363 0.00252 0.00000 0.00000 0.00000 - C 0.84488 2.71403 2.64498 0.00345 -0.01134 -0.00437 -25.80648 273.88231 -404.28680 -0.00130 0.00000 0.00000 0.00000 - C 1.72766 0.07144 1.77882 0.03183 -0.04462 0.00896 -29.36030 403.69112 -435.28781 -0.00354 0.00000 0.00000 0.00000 - C 2.67589 0.89807 2.63883 -0.04208 0.04873 0.00660 -60.35946 167.13497 -1399.40221 0.00550 0.00000 0.00000 0.00000 - C 1.71681 1.82965 3.48954 0.03375 -0.04596 0.05180 126.13175 95.20181 739.54611 -0.00107 0.00000 0.00000 0.00000 - C 2.64642 2.68735 4.45735 -0.04848 0.02658 -0.04619 1016.64232 367.67475 -418.16368 0.00643 0.00000 0.00000 0.00000 - C 1.82023 1.71877 0.01721 -0.01531 0.00983 -0.01799 819.63695 -271.69384 940.26355 -0.00683 0.00000 0.00000 0.00000 - C 2.67765 2.63618 0.91751 0.01437 -0.01294 -0.02870 -315.51127 -243.01569 223.11093 0.00693 0.00000 0.00000 0.00000 - C 1.87773 3.51009 1.78264 -0.07030 0.01399 0.02721 9.40047 -1164.62482 24.70521 0.00031 0.00000 0.00000 0.00000 - C 2.74742 4.37886 2.66194 -0.01311 0.04096 0.00672 354.05227 816.64572 -381.09064 -0.01104 0.00000 0.00000 0.00000 - C 3.58845 1.80115 1.76408 0.02110 -0.03620 0.05002 -286.43721 71.78393 30.65425 0.00187 0.00000 0.00000 0.00000 - C 4.49995 2.68091 2.72252 -0.00893 -0.00524 -0.02958 -1187.08512 134.04054 126.68040 -0.00086 0.00000 0.00000 0.00000 - C 3.61186 -0.01397 0.04120 -0.00651 -0.02559 0.01321 -454.53235 259.42721 -5.54119 0.00786 0.00000 0.00000 0.00000 - C 4.47459 0.83429 0.94736 0.02361 0.05891 -0.05375 -424.23184 -514.97158 -248.99905 -0.00236 0.00000 0.00000 0.00000 -16 -time= 388.000 (fs) Energy= -92.32935 (Hartree) Temperature= 419.247 (Given Temp.= 711.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07600 3.57810 3.59373 0.02389 -0.00945 -0.04706 -395.24711 241.43721 179.30039 -0.00914 0.00000 0.00000 0.00000 - C 0.82175 4.46236 4.42828 0.02240 0.01142 0.00999 -314.82820 -410.31503 73.05030 0.00480 0.00000 0.00000 0.00000 - C -0.04779 1.80821 1.72625 0.02363 -0.00886 0.03339 1460.34582 -281.80536 971.61323 0.00379 0.00000 0.00000 0.00000 - C 0.84477 2.71620 2.64092 0.00802 -0.01760 0.00939 -10.83139 217.39209 -406.13987 -0.00073 0.00000 0.00000 0.00000 - C 1.72867 0.07351 1.77500 0.02657 -0.04872 0.00684 100.84290 207.23633 -381.89715 -0.00336 0.00000 0.00000 0.00000 - C 2.67360 0.90165 2.62565 -0.04195 0.04658 0.02138 -228.63274 358.30951 -1318.08100 0.00514 0.00000 0.00000 0.00000 - C 1.71939 1.82871 3.49875 0.03111 -0.04161 0.03847 258.05293 -94.69753 920.94882 -0.00041 0.00000 0.00000 0.00000 - C 2.65423 2.69196 4.45146 -0.04929 0.01761 -0.03332 780.57944 461.24665 -589.01708 0.00453 0.00000 0.00000 0.00000 - C 1.82749 1.71656 0.02551 -0.02629 0.01283 -0.02739 725.70046 -221.17744 830.94477 -0.00828 0.00000 0.00000 0.00000 - C 2.67520 2.63332 0.91849 0.01864 -0.01299 -0.02649 -244.97884 -285.90189 98.22359 0.00825 0.00000 0.00000 0.00000 - C 1.87497 3.49946 1.78399 -0.06880 0.02701 0.02385 -275.96043 -1062.52080 134.22837 -0.00126 0.00000 0.00000 0.00000 - C 2.75030 4.38837 2.65855 -0.01475 0.02998 0.01312 287.13979 951.06132 -338.87129 -0.01182 0.00000 0.00000 0.00000 - C 3.58655 1.80038 1.76640 0.02042 -0.03551 0.04335 -189.77108 -77.64406 232.41153 0.00318 0.00000 0.00000 0.00000 - C 4.48818 2.68199 2.72254 0.00368 -0.00717 -0.02586 -1177.12097 107.68705 1.98123 -0.00129 0.00000 0.00000 0.00000 - C 3.60723 -0.01251 0.04169 -0.00509 -0.02134 0.00552 -463.25094 145.70613 48.37420 0.00936 0.00000 0.00000 0.00000 - C 4.47147 0.83173 0.94279 0.02814 0.05765 -0.04570 -312.03962 -256.01418 -457.07004 -0.00275 0.00000 0.00000 0.00000 -16 -time= 389.000 (fs) Energy= -92.33144 (Hartree) Temperature= 414.381 (Given Temp.= 710.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07884 3.58004 3.59354 0.02041 -0.00876 -0.05281 -283.56449 194.08009 -18.21146 -0.01044 0.00000 0.00000 0.00000 - C 0.81963 4.45888 4.42939 0.03003 0.01164 0.01246 -212.24411 -348.53527 110.95601 0.00627 0.00000 0.00000 0.00000 - C -0.03278 1.80514 1.73696 0.01088 0.00019 0.01826 1501.34009 -307.13645 1070.74173 0.00503 0.00000 0.00000 0.00000 - C 0.84499 2.71758 2.63739 0.01186 -0.02311 0.02283 22.03953 137.86221 -352.68274 0.00025 0.00000 0.00000 0.00000 - C 1.73072 0.07353 1.77161 0.02002 -0.05009 0.00380 204.77689 1.86647 -339.67396 -0.00286 0.00000 0.00000 0.00000 - C 2.66970 0.90699 2.61384 -0.03944 0.04101 0.03541 -390.33652 533.88249 -1181.73907 0.00431 0.00000 0.00000 0.00000 - C 1.72313 1.82611 3.50917 0.02701 -0.03490 0.02418 374.49002 -259.91988 1042.61198 0.00018 0.00000 0.00000 0.00000 - C 2.65974 2.69711 4.44444 -0.04727 0.00741 -0.01846 551.24865 515.43066 -701.94050 0.00224 0.00000 0.00000 0.00000 - C 1.83341 1.71495 0.03240 -0.03514 0.01545 -0.03507 591.70505 -160.80228 688.78610 -0.00928 0.00000 0.00000 0.00000 - C 2.67360 2.63004 0.91836 0.02155 -0.01186 -0.02246 -160.26077 -327.81114 -12.80527 0.00917 0.00000 0.00000 0.00000 - C 1.86953 3.49033 1.78625 -0.06365 0.03831 0.01818 -544.81131 -913.04060 226.10281 -0.00285 0.00000 0.00000 0.00000 - C 2.75246 4.39874 2.65582 -0.01674 0.01820 0.01937 216.45522 1037.05457 -272.81041 -0.01207 0.00000 0.00000 0.00000 - C 3.58555 1.79819 1.77040 0.01867 -0.03238 0.03399 -99.89693 -218.75124 399.68085 0.00449 0.00000 0.00000 0.00000 - C 4.47700 2.68273 2.72151 0.01524 -0.00945 -0.02125 -1118.11164 74.58233 -102.88988 -0.00183 0.00000 0.00000 0.00000 - C 3.60256 -0.01197 0.04238 -0.00357 -0.01485 -0.00349 -466.59198 53.70486 69.07121 0.01052 0.00000 0.00000 0.00000 - C 4.46960 0.83161 0.93654 0.03092 0.05326 -0.03538 -186.23770 -12.46681 -625.19740 -0.00313 0.00000 0.00000 0.00000 -16 -time= 390.000 (fs) Energy= -92.33332 (Hartree) Temperature= 410.648 (Given Temp.= 709.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08075 3.58155 3.59123 0.01702 -0.00761 -0.05561 -190.64802 151.48245 -231.83048 -0.01154 0.00000 0.00000 0.00000 - C 0.81880 4.45599 4.43096 0.03616 0.01048 0.01389 -82.84303 -288.70382 157.62134 0.00753 0.00000 0.00000 0.00000 - C -0.01787 1.80219 1.74802 -0.00151 0.00822 0.00347 1491.04693 -295.27433 1106.28515 0.00606 0.00000 0.00000 0.00000 - C 0.84568 2.71797 2.63492 0.01438 -0.02727 0.03500 69.17752 39.02118 -247.13574 0.00169 0.00000 0.00000 0.00000 - C 1.73350 0.07151 1.76849 0.01289 -0.04893 0.00047 278.47175 -201.57897 -311.85567 -0.00221 0.00000 0.00000 0.00000 - C 2.66433 0.91380 2.60388 -0.03508 0.03247 0.04773 -536.55964 681.06585 -995.14088 0.00315 0.00000 0.00000 0.00000 - C 1.72784 1.82219 3.52021 0.02208 -0.02652 0.00982 470.40921 -392.23025 1103.19597 0.00046 0.00000 0.00000 0.00000 - C 2.66313 2.70238 4.43693 -0.04307 -0.00290 -0.00300 339.21560 526.88248 -751.41213 0.00000 0.00000 0.00000 0.00000 - C 1.83768 1.71403 0.03762 -0.04164 0.01763 -0.04065 427.45896 -92.28085 521.60784 -0.00966 0.00000 0.00000 0.00000 - C 2.67293 2.62640 0.91733 0.02279 -0.00947 -0.01726 -67.16813 -364.12239 -103.41417 0.00958 0.00000 0.00000 0.00000 - C 1.86169 3.48309 1.78917 -0.05510 0.04736 0.01074 -783.73537 -724.52638 291.83976 -0.00427 0.00000 0.00000 0.00000 - C 2.75386 4.40947 2.65398 -0.01908 0.00638 0.02483 140.48004 1073.42710 -184.19631 -0.01187 0.00000 0.00000 0.00000 - C 3.58535 1.79477 1.77563 0.01627 -0.02714 0.02283 -20.70393 -342.30688 523.34622 0.00574 0.00000 0.00000 0.00000 - C 4.46684 2.68307 2.71966 0.02516 -0.01182 -0.01620 -1016.02749 33.50655 -185.32304 -0.00248 0.00000 0.00000 0.00000 - C 3.59792 -0.01206 0.04290 -0.00178 -0.00684 -0.01279 -464.40209 -8.53924 52.52625 0.01131 0.00000 0.00000 0.00000 - C 4.46906 0.83365 0.92907 0.03155 0.04615 -0.02357 -54.17232 204.17751 -746.11412 -0.00346 0.00000 0.00000 0.00000 -16 -time= 391.000 (fs) Energy= -92.33484 (Hartree) Temperature= 404.182 (Given Temp.= 708.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08190 3.58271 3.58673 0.01406 -0.00626 -0.05516 -115.16227 115.25123 -449.63776 -0.01247 0.00000 0.00000 0.00000 - C 0.81947 4.45363 4.43305 0.04022 0.00829 0.01377 66.67767 -236.14500 208.63799 0.00850 0.00000 0.00000 0.00000 - C -0.00354 1.79967 1.75884 -0.01266 0.01449 -0.00984 1432.84130 -251.68158 1081.99930 0.00668 0.00000 0.00000 0.00000 - C 0.84693 2.71724 2.63396 0.01548 -0.02960 0.04497 124.93739 -73.18381 -96.26667 0.00355 0.00000 0.00000 0.00000 - C 1.73671 0.06758 1.76550 0.00581 -0.04540 -0.00243 320.88632 -393.41910 -299.00639 -0.00150 0.00000 0.00000 0.00000 - C 2.65773 0.92170 2.59622 -0.02929 0.02162 0.05736 -660.69090 789.26277 -766.56262 0.00176 0.00000 0.00000 0.00000 - C 1.73327 1.81732 3.53125 0.01681 -0.01721 -0.00368 543.49342 -486.40291 1104.84695 0.00044 0.00000 0.00000 0.00000 - C 2.66466 2.70735 4.42955 -0.03725 -0.01247 0.01180 152.17493 496.74391 -737.40825 -0.00193 0.00000 0.00000 0.00000 - C 1.84011 1.71386 0.04100 -0.04551 0.01940 -0.04388 243.17933 -17.47687 338.39749 -0.00938 0.00000 0.00000 0.00000 - C 2.67321 2.62250 0.91563 0.02226 -0.00588 -0.01162 27.50391 -389.97228 -169.86606 0.00949 0.00000 0.00000 0.00000 - C 1.85188 3.47802 1.79242 -0.04374 0.05380 0.00243 -980.63571 -506.97342 325.40543 -0.00539 0.00000 0.00000 0.00000 - C 2.75444 4.42009 2.65321 -0.02167 -0.00464 0.02878 57.80336 1062.01606 -76.85381 -0.01132 0.00000 0.00000 0.00000 - C 3.58581 1.79036 1.78161 0.01353 -0.02037 0.01076 45.85186 -440.72258 597.98301 0.00684 0.00000 0.00000 0.00000 - C 4.45805 2.68291 2.71721 0.03312 -0.01404 -0.01108 -878.75245 -15.71390 -244.62015 -0.00317 0.00000 0.00000 0.00000 - C 3.59336 -0.01242 0.04289 0.00027 0.00181 -0.02147 -455.74380 -36.09555 -1.17899 0.01168 0.00000 0.00000 0.00000 - C 4.46982 0.83749 0.92092 0.02985 0.03672 -0.01099 75.63565 384.51303 -815.86946 -0.00376 0.00000 0.00000 0.00000 -16 -time= 392.000 (fs) Energy= -92.33605 (Hartree) Temperature= 394.728 (Given Temp.= 707.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08244 3.58356 3.58014 0.01173 -0.00490 -0.05128 -54.49321 85.89720 -658.82921 -0.01323 0.00000 0.00000 0.00000 - C 0.82174 4.45168 4.43563 0.04180 0.00550 0.01193 227.64488 -194.63982 257.75033 0.00913 0.00000 0.00000 0.00000 - C 0.00979 1.79783 1.76890 -0.02220 0.01859 -0.02071 1333.27303 -184.44418 1006.01691 0.00678 0.00000 0.00000 0.00000 - C 0.84876 2.71533 2.63486 0.01526 -0.02990 0.05201 183.36957 -191.14266 89.84672 0.00561 0.00000 0.00000 0.00000 - C 1.74005 0.06193 1.76251 -0.00069 -0.04002 -0.00431 333.47840 -564.96882 -298.86044 -0.00078 0.00000 0.00000 0.00000 - C 2.65014 0.93020 2.59114 -0.02245 0.00925 0.06358 -758.07654 850.79580 -507.74241 0.00014 0.00000 0.00000 0.00000 - C 1.73921 1.81192 3.54179 0.01160 -0.00751 -0.01550 593.40341 -540.22267 1053.12284 0.00026 0.00000 0.00000 0.00000 - C 2.66461 2.71165 4.42290 -0.03006 -0.02060 0.02478 -4.66660 429.44121 -664.78021 -0.00344 0.00000 0.00000 0.00000 - C 1.84061 1.71448 0.04249 -0.04680 0.02068 -0.04463 49.72252 61.90175 148.77330 -0.00850 0.00000 0.00000 0.00000 - C 2.67437 2.61849 0.91351 0.02001 -0.00138 -0.00629 116.76586 -400.93380 -211.37162 0.00903 0.00000 0.00000 0.00000 - C 1.84062 3.47530 1.79566 -0.03043 0.05757 -0.00585 -1126.11429 -271.40727 324.52293 -0.00613 0.00000 0.00000 0.00000 - C 2.75412 4.43017 2.65364 -0.02428 -0.01433 0.03073 -32.54430 1007.68535 42.78446 -0.01046 0.00000 0.00000 0.00000 - C 3.58680 1.78527 1.78783 0.01064 -0.01275 -0.00117 99.00455 -508.93261 621.87152 0.00777 0.00000 0.00000 0.00000 - C 4.45090 2.68219 2.71440 0.03889 -0.01592 -0.00639 -715.14061 -72.35309 -281.42525 -0.00380 0.00000 0.00000 0.00000 - C 3.58896 -0.01270 0.04201 0.00247 0.01024 -0.02863 -439.77362 -27.58959 -88.37481 0.01169 0.00000 0.00000 0.00000 - C 4.47176 0.84270 0.91258 0.02592 0.02576 0.00150 194.14694 520.91320 -833.30506 -0.00408 0.00000 0.00000 0.00000 -16 -time= 393.000 (fs) Energy= -92.33719 (Hartree) Temperature= 384.570 (Given Temp.= 706.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08250 3.58420 3.57168 0.01009 -0.00380 -0.04405 -5.41073 63.14160 -846.39577 -0.01380 0.00000 0.00000 0.00000 - C 0.82564 4.45002 4.43861 0.04080 0.00249 0.00830 390.10180 -166.12083 298.13406 0.00945 0.00000 0.00000 0.00000 - C 0.02179 1.79679 1.77780 -0.03006 0.02029 -0.02863 1200.08056 -103.00842 889.75131 0.00638 0.00000 0.00000 0.00000 - C 0.85116 2.71226 2.63784 0.01401 -0.02814 0.05546 239.25427 -306.78478 298.65723 0.00767 0.00000 0.00000 0.00000 - C 1.74324 0.05483 1.75944 -0.00630 -0.03310 -0.00479 319.67605 -709.85329 -306.80200 -0.00014 0.00000 0.00000 0.00000 - C 2.64189 0.93882 2.58881 -0.01485 -0.00391 0.06593 -825.60274 861.22873 -232.83730 -0.00160 0.00000 0.00000 0.00000 - C 1.74542 1.80638 3.55135 0.00667 0.00196 -0.02496 621.33524 -553.61563 956.52986 -0.00000 0.00000 0.00000 0.00000 - C 2.66334 2.71496 4.41748 -0.02169 -0.02687 0.03511 -127.19672 331.86604 -542.70943 -0.00451 0.00000 0.00000 0.00000 - C 1.83918 1.71592 0.04212 -0.04558 0.02148 -0.04284 -142.61655 143.99204 -37.49305 -0.00714 0.00000 0.00000 0.00000 - C 2.67631 2.61455 0.91121 0.01629 0.00378 -0.00192 194.10057 -393.83235 -230.15643 0.00836 0.00000 0.00000 0.00000 - C 1.82848 3.47502 1.79857 -0.01617 0.05862 -0.01309 -1214.37384 -28.58992 290.44674 -0.00646 0.00000 0.00000 0.00000 - C 2.75281 4.43934 2.65531 -0.02672 -0.02212 0.03025 -130.64346 917.18230 166.50347 -0.00938 0.00000 0.00000 0.00000 - C 3.58818 1.77982 1.79381 0.00765 -0.00489 -0.01202 138.78040 -544.65113 597.34274 0.00846 0.00000 0.00000 0.00000 - C 4.44556 2.68084 2.71141 0.04235 -0.01723 -0.00249 -534.47044 -134.91050 -298.39859 -0.00430 0.00000 0.00000 0.00000 - C 3.58480 -0.01255 0.03999 0.00455 0.01754 -0.03350 -416.06677 14.89644 -201.98196 0.01142 0.00000 0.00000 0.00000 - C 4.47469 0.84879 0.90458 0.02010 0.01411 0.01310 293.05236 609.05972 -800.59087 -0.00439 0.00000 0.00000 0.00000 -16 -time= 394.000 (fs) Energy= -92.33845 (Hartree) Temperature= 376.664 (Given Temp.= 705.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08214 3.58465 3.56168 0.00913 -0.00309 -0.03388 35.54742 45.70972 -1000.01405 -0.01410 0.00000 0.00000 0.00000 - C 0.83109 4.44851 4.44184 0.03727 -0.00024 0.00307 544.09216 -150.99312 322.91131 0.00953 0.00000 0.00000 0.00000 - C 0.03220 1.79662 1.78526 -0.03623 0.01982 -0.03342 1040.93241 -17.30037 746.18712 0.00545 0.00000 0.00000 0.00000 - C 0.85404 2.70814 2.64300 0.01218 -0.02443 0.05491 288.74972 -412.11507 515.44021 0.00945 0.00000 0.00000 0.00000 - C 1.74608 0.04660 1.75627 -0.01064 -0.02520 -0.00365 284.03143 -823.11508 -316.93757 0.00041 0.00000 0.00000 0.00000 - C 2.63328 0.94701 2.58924 -0.00660 -0.01695 0.06431 -861.29674 819.09159 42.72043 -0.00337 0.00000 0.00000 0.00000 - C 1.75171 1.80109 3.55961 0.00214 0.01073 -0.03149 629.33954 -528.88449 825.86981 -0.00033 0.00000 0.00000 0.00000 - C 2.66122 2.71709 4.41365 -0.01248 -0.03108 0.04226 -211.91961 212.31220 -383.22774 -0.00517 0.00000 0.00000 0.00000 - C 1.83594 1.71819 0.04001 -0.04204 0.02173 -0.03871 -324.17162 227.03225 -210.76224 -0.00545 0.00000 0.00000 0.00000 - C 2.67886 2.61089 0.90890 0.01147 0.00934 0.00099 254.24451 -366.51959 -230.95757 0.00764 0.00000 0.00000 0.00000 - C 1.81604 3.47713 1.80085 -0.00195 0.05706 -0.01846 -1243.60047 210.89716 228.37574 -0.00644 0.00000 0.00000 0.00000 - C 2.75045 4.44733 2.65815 -0.02869 -0.02772 0.02719 -235.75205 799.20342 284.67129 -0.00810 0.00000 0.00000 0.00000 - C 3.58984 1.77434 1.79911 0.00453 0.00257 -0.02100 165.40613 -548.07179 530.28841 0.00882 0.00000 0.00000 0.00000 - C 4.44210 2.67883 2.70842 0.04348 -0.01781 0.00028 -346.08903 -201.02722 -299.44442 -0.00463 0.00000 0.00000 0.00000 - C 3.58095 -0.01169 0.03666 0.00630 0.02290 -0.03563 -385.20232 85.80227 -332.22533 0.01091 0.00000 0.00000 0.00000 - C 4.47835 0.85527 0.89735 0.01293 0.00274 0.02296 365.68851 647.97811 -722.89540 -0.00461 0.00000 0.00000 0.00000 -16 -time= 395.000 (fs) Energy= -92.33994 (Hartree) Temperature= 372.897 (Given Temp.= 704.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08143 3.58497 3.55059 0.00870 -0.00292 -0.02126 71.53793 31.70636 -1109.15195 -0.01408 0.00000 0.00000 0.00000 - C 0.83789 4.44704 4.44510 0.03144 -0.00231 -0.00328 680.08323 -147.71920 326.18375 0.00946 0.00000 0.00000 0.00000 - C 0.04083 1.79726 1.79115 -0.04064 0.01737 -0.03510 863.08623 63.85592 588.56760 0.00407 0.00000 0.00000 0.00000 - C 0.85734 2.70314 2.65024 0.01010 -0.01898 0.05027 329.85718 -499.87810 724.38844 0.01068 0.00000 0.00000 0.00000 - C 1.74841 0.03758 1.75305 -0.01368 -0.01688 -0.00094 232.26170 -902.15199 -322.59429 0.00086 0.00000 0.00000 0.00000 - C 2.62464 0.95427 2.59228 0.00204 -0.02916 0.05885 -863.56791 726.31481 303.62342 -0.00505 0.00000 0.00000 0.00000 - C 1.75791 1.79639 3.56635 -0.00202 0.01834 -0.03473 619.68489 -469.98370 673.78541 -0.00055 0.00000 0.00000 0.00000 - C 2.65865 2.71788 4.41165 -0.00269 -0.03311 0.04594 -256.85834 79.44861 -199.90870 -0.00551 0.00000 0.00000 0.00000 - C 1.83108 1.72127 0.03638 -0.03644 0.02127 -0.03240 -486.35537 308.92870 -362.35972 -0.00357 0.00000 0.00000 0.00000 - C 2.68179 2.60771 0.90670 0.00587 0.01502 0.00229 293.45401 -317.99463 -220.20062 0.00696 0.00000 0.00000 0.00000 - C 1.80388 3.48150 1.80232 0.01141 0.05295 -0.02145 -1215.89772 437.23248 146.62411 -0.00611 0.00000 0.00000 0.00000 - C 2.74699 4.45396 2.66203 -0.03012 -0.03092 0.02159 -346.05206 663.09870 387.31570 -0.00663 0.00000 0.00000 0.00000 - C 3.59163 1.76912 1.80340 0.00130 0.00911 -0.02755 178.90392 -521.87233 429.48454 0.00885 0.00000 0.00000 0.00000 - C 4.44050 2.67615 2.70552 0.04236 -0.01752 0.00172 -159.12426 -267.90417 -289.58488 -0.00480 0.00000 0.00000 0.00000 - C 3.57746 -0.00992 0.03199 0.00755 0.02580 -0.03471 -348.64128 176.55644 -467.75508 0.01013 0.00000 0.00000 0.00000 - C 4.48242 0.86168 0.89126 0.00507 -0.00744 0.03048 407.62785 640.36208 -608.41775 -0.00470 0.00000 0.00000 0.00000 -16 -time= 396.000 (fs) Energy= -92.34154 (Hartree) Temperature= 372.896 (Given Temp.= 703.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08038 3.58516 3.53893 0.00872 -0.00331 -0.00690 104.98638 18.76740 -1165.48858 -0.01370 0.00000 0.00000 0.00000 - C 0.84578 4.44550 4.44814 0.02366 -0.00346 -0.01027 789.67258 -153.24432 303.98751 0.00928 0.00000 0.00000 0.00000 - C 0.04757 1.79859 1.79544 -0.04336 0.01328 -0.03394 673.73143 132.78164 429.41338 0.00245 0.00000 0.00000 0.00000 - C 0.86096 2.69750 2.65934 0.00794 -0.01214 0.04170 361.96549 -563.79576 909.70108 0.01124 0.00000 0.00000 0.00000 - C 1.75011 0.02811 1.74987 -0.01528 -0.00878 0.00305 170.06603 -946.49521 -317.54532 0.00129 0.00000 0.00000 0.00000 - C 2.61632 0.96014 2.59763 0.01093 -0.03985 0.04998 -831.72867 587.40348 535.39411 -0.00654 0.00000 0.00000 0.00000 - C 1.76385 1.79257 3.57149 -0.00577 0.02425 -0.03448 594.47946 -382.51143 513.82931 -0.00053 0.00000 0.00000 0.00000 - C 2.65604 2.71730 4.41158 0.00722 -0.03316 0.04622 -260.88236 -57.91307 -7.04023 -0.00565 0.00000 0.00000 0.00000 - C 1.82486 1.72515 0.03154 -0.02908 0.01988 -0.02435 -621.74845 387.07214 -484.52504 -0.00167 0.00000 0.00000 0.00000 - C 2.68488 2.60522 0.90465 -0.00001 0.02064 0.00204 309.33331 -248.22675 -204.77263 0.00637 0.00000 0.00000 0.00000 - C 1.79252 3.48791 1.80287 0.02330 0.04647 -0.02169 -1136.25412 641.06899 55.22902 -0.00560 0.00000 0.00000 0.00000 - C 2.74240 4.45915 2.66668 -0.03083 -0.03172 0.01383 -459.51500 518.74697 464.84834 -0.00502 0.00000 0.00000 0.00000 - C 3.59342 1.76442 1.80646 -0.00205 0.01433 -0.03143 179.26627 -470.63891 305.48182 0.00857 0.00000 0.00000 0.00000 - C 4.44068 2.67283 2.70278 0.03904 -0.01616 0.00173 17.91607 -332.18682 -274.61570 -0.00487 0.00000 0.00000 0.00000 - C 3.57438 -0.00716 0.02602 0.00830 0.02599 -0.03087 -308.39840 276.79475 -596.47046 0.00910 0.00000 0.00000 0.00000 - C 4.48659 0.86760 0.88659 -0.00300 -0.01569 0.03514 417.10998 592.37690 -467.42659 -0.00473 0.00000 0.00000 0.00000 -16 -time= 397.000 (fs) Energy= -92.34298 (Hartree) Temperature= 373.939 (Given Temp.= 702.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07900 3.58520 3.52730 0.00906 -0.00426 0.00827 137.92598 4.63062 -1163.59165 -0.01295 0.00000 0.00000 0.00000 - C 0.85444 4.44387 4.45068 0.01442 -0.00350 -0.01725 865.97768 -163.55911 254.32019 0.00897 0.00000 0.00000 0.00000 - C 0.05237 1.80042 1.79824 -0.04437 0.00801 -0.03045 479.49905 183.42379 279.88272 0.00079 0.00000 0.00000 0.00000 - C 0.86481 2.69151 2.66990 0.00584 -0.00440 0.02970 385.10814 -598.97021 1056.54123 0.01109 0.00000 0.00000 0.00000 - C 1.75114 0.01853 1.74690 -0.01547 -0.00129 0.00797 103.37271 -958.08980 -296.84390 0.00173 0.00000 0.00000 0.00000 - C 2.60867 0.96424 2.60489 0.01970 -0.04838 0.03846 -765.62678 409.47709 725.66182 -0.00770 0.00000 0.00000 0.00000 - C 1.76941 1.78983 3.57508 -0.00911 0.02818 -0.03098 555.68679 -273.84978 359.91892 -0.00024 0.00000 0.00000 0.00000 - C 2.65379 2.71538 4.41339 0.01674 -0.03131 0.04348 -224.62273 -191.89476 181.85578 -0.00563 0.00000 0.00000 0.00000 - C 1.81762 1.72973 0.02583 -0.02042 0.01757 -0.01510 -724.34606 458.11042 -571.34870 0.00015 0.00000 0.00000 0.00000 - C 2.68790 2.60365 0.90274 -0.00582 0.02597 0.00056 301.39045 -157.76302 -191.12478 0.00579 0.00000 0.00000 0.00000 - C 1.78240 3.49605 1.80252 0.03340 0.03792 -0.01931 -1011.85659 814.08133 -34.65504 -0.00495 0.00000 0.00000 0.00000 - C 2.73666 4.46291 2.67177 -0.03076 -0.03023 0.00437 -573.42835 375.79834 509.36541 -0.00329 0.00000 0.00000 0.00000 - C 3.59508 1.76041 1.80815 -0.00545 0.01798 -0.03269 166.35962 -400.20321 169.40514 0.00804 0.00000 0.00000 0.00000 - C 4.44245 2.66893 2.70017 0.03371 -0.01369 0.00035 176.87002 -389.72885 -260.42900 -0.00490 0.00000 0.00000 0.00000 - C 3.57171 -0.00340 0.01895 0.00872 0.02347 -0.02440 -266.50811 375.60057 -707.05891 0.00779 0.00000 0.00000 0.00000 - C 4.49054 0.87273 0.88347 -0.01063 -0.02135 0.03675 394.19817 512.93658 -311.89921 -0.00468 0.00000 0.00000 0.00000 -16 -time= 398.000 (fs) Energy= -92.34396 (Hartree) Temperature= 371.996 (Given Temp.= 701.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07728 3.58507 3.51628 0.00974 -0.00564 0.02336 171.72118 -13.06073 -1101.57844 -0.01173 0.00000 0.00000 0.00000 - C 0.86348 4.44213 4.45246 0.00424 -0.00248 -0.02354 904.03612 -174.08881 177.77944 0.00848 0.00000 0.00000 0.00000 - C 0.05523 1.80254 1.79973 -0.04376 0.00204 -0.02519 286.75733 211.54080 148.79722 -0.00074 0.00000 0.00000 0.00000 - C 0.86881 2.68549 2.68143 0.00369 0.00371 0.01514 399.74694 -602.63370 1152.32541 0.01027 0.00000 0.00000 0.00000 - C 1.75152 0.00913 1.74433 -0.01431 0.00517 0.01332 37.79170 -940.35775 -257.02072 0.00210 0.00000 0.00000 0.00000 - C 2.60200 0.96626 2.61354 0.02780 -0.05443 0.02520 -666.50915 201.79241 865.24369 -0.00851 0.00000 0.00000 0.00000 - C 1.77446 1.78831 3.57733 -0.01194 0.02971 -0.02458 505.12150 -152.29127 224.74895 0.00025 0.00000 0.00000 0.00000 - C 2.65229 2.71223 4.41695 0.02519 -0.02783 0.03814 -150.67592 -315.30268 355.09940 -0.00535 0.00000 0.00000 0.00000 - C 1.80972 1.73491 0.01963 -0.01089 0.01417 -0.00518 -790.08110 518.60499 -619.11123 0.00175 0.00000 0.00000 0.00000 - C 2.69060 2.60317 0.90090 -0.01122 0.03086 -0.00168 270.44152 -48.02955 -184.14237 0.00512 0.00000 0.00000 0.00000 - C 1.77389 3.50554 1.80140 0.04143 0.02775 -0.01471 -850.83001 949.06995 -112.62036 -0.00421 0.00000 0.00000 0.00000 - C 2.72981 4.46534 2.67692 -0.02990 -0.02666 -0.00592 -685.08388 243.05646 514.96559 -0.00147 0.00000 0.00000 0.00000 - C 3.59648 1.75724 1.80847 -0.00875 0.01997 -0.03161 140.16673 -317.23633 31.86202 0.00729 0.00000 0.00000 0.00000 - C 4.44556 2.66457 2.69765 0.02654 -0.01017 -0.00219 310.39764 -436.39557 -252.63523 -0.00485 0.00000 0.00000 0.00000 - C 3.56947 0.00122 0.01106 0.00897 0.01856 -0.01596 -224.33568 462.20633 -789.54988 0.00618 0.00000 0.00000 0.00000 - C 4.49395 0.87686 0.88193 -0.01744 -0.02415 0.03539 341.33508 413.12546 -154.16350 -0.00457 0.00000 0.00000 0.00000 -16 -time= 399.000 (fs) Energy= -92.34425 (Hartree) Temperature= 363.631 (Given Temp.= 700.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07520 3.58471 3.50647 0.01064 -0.00729 0.03744 207.80595 -35.96185 -981.12579 -0.01009 0.00000 0.00000 0.00000 - C 0.87249 4.44032 4.45324 -0.00633 -0.00059 -0.02854 901.01914 -180.43673 77.51493 0.00781 0.00000 0.00000 0.00000 - C 0.05625 1.80469 1.80015 -0.04158 -0.00422 -0.01891 101.54705 214.94422 42.44332 -0.00208 0.00000 0.00000 0.00000 - C 0.87287 2.67975 2.69331 0.00143 0.01160 -0.00081 405.92858 -573.97575 1188.12225 0.00894 0.00000 0.00000 0.00000 - C 1.75130 0.00015 1.74237 -0.01181 0.01042 0.01845 -21.40681 -898.06738 -196.72955 0.00227 0.00000 0.00000 0.00000 - C 2.59663 0.96600 2.62303 0.03472 -0.05762 0.01129 -537.60240 -25.42042 948.64081 -0.00893 0.00000 0.00000 0.00000 - C 1.77891 1.78803 3.57852 -0.01409 0.02872 -0.01614 445.00824 -27.54255 119.17303 0.00081 0.00000 0.00000 0.00000 - C 2.65185 2.70801 4.42197 0.03195 -0.02304 0.03098 -44.14300 -422.07930 502.97581 -0.00475 0.00000 0.00000 0.00000 - C 1.80155 1.74056 0.01337 -0.00098 0.00985 0.00468 -816.53487 564.65051 -626.26052 0.00307 0.00000 0.00000 0.00000 - C 2.69279 2.60396 0.89903 -0.01584 0.03499 -0.00422 218.58700 79.05492 -186.82279 0.00436 0.00000 0.00000 0.00000 - C 1.76727 3.51595 1.79970 0.04723 0.01657 -0.00868 -662.03485 1040.86453 -170.19540 -0.00346 0.00000 0.00000 0.00000 - C 2.72190 4.46662 2.68171 -0.02810 -0.02150 -0.01625 -791.61770 128.41945 479.10855 0.00037 0.00000 0.00000 0.00000 - C 3.59750 1.75496 1.80749 -0.01180 0.02033 -0.02869 101.39450 -228.57672 -98.06075 0.00634 0.00000 0.00000 0.00000 - C 4.44968 2.65989 2.69509 0.01796 -0.00563 -0.00557 412.01878 -468.22798 -255.85433 -0.00466 0.00000 0.00000 0.00000 - C 3.56764 0.00650 0.00269 0.00921 0.01180 -0.00629 -182.44762 527.44301 -836.91724 0.00432 0.00000 0.00000 0.00000 - C 4.49657 0.87991 0.88187 -0.02311 -0.02414 0.03142 262.47803 304.91204 -6.01234 -0.00433 0.00000 0.00000 0.00000 -16 -time= 400.000 (fs) Energy= -92.34390 (Hartree) Temperature= 347.780 (Given Temp.= 699.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07273 3.58406 3.49840 0.01182 -0.00894 0.04971 247.09169 -65.08809 -807.32552 -0.00809 0.00000 0.00000 0.00000 - C 0.88106 4.43853 4.45283 -0.01658 0.00193 -0.03177 856.28546 -179.12528 -40.91656 0.00691 0.00000 0.00000 0.00000 - C 0.05554 1.80662 1.79980 -0.03806 -0.01036 -0.01226 -70.58096 193.07435 -35.85240 -0.00312 0.00000 0.00000 0.00000 - C 0.87690 2.67460 2.70490 -0.00102 0.01882 -0.01700 403.35309 -514.48195 1159.73077 0.00724 0.00000 0.00000 0.00000 - C 1.75061 -0.00822 1.74119 -0.00814 0.01434 0.02285 -69.13783 -836.57700 -117.13957 0.00223 0.00000 0.00000 0.00000 - C 2.59278 0.96340 2.63277 0.03985 -0.05790 -0.00218 -384.10692 -260.66980 974.79185 -0.00893 0.00000 0.00000 0.00000 - C 1.78269 1.78894 3.57903 -0.01530 0.02531 -0.00656 378.10082 90.46620 50.61194 0.00135 0.00000 0.00000 0.00000 - C 2.65272 2.70293 4.42817 0.03650 -0.01715 0.02263 87.60640 -507.51628 619.06950 -0.00387 0.00000 0.00000 0.00000 - C 1.79352 1.74649 0.00743 0.00856 0.00493 0.01372 -803.22207 593.00250 -593.96094 0.00409 0.00000 0.00000 0.00000 - C 2.69428 2.60616 0.89703 -0.01935 0.03812 -0.00652 149.30990 220.47709 -200.19588 0.00350 0.00000 0.00000 0.00000 - C 1.76273 3.52682 1.79767 0.05064 0.00506 -0.00196 -454.72944 1086.66378 -202.14511 -0.00271 0.00000 0.00000 0.00000 - C 2.71300 4.46700 2.68573 -0.02530 -0.01531 -0.02573 -889.77565 37.67488 402.48939 0.00211 0.00000 0.00000 0.00000 - C 3.59801 1.75355 1.80536 -0.01447 0.01924 -0.02447 51.10073 -140.63708 -213.41720 0.00526 0.00000 0.00000 0.00000 - C 4.45445 2.65507 2.69235 0.00832 -0.00040 -0.00929 476.94570 -481.48007 -273.28856 -0.00430 0.00000 0.00000 0.00000 - C 3.56624 0.01214 -0.00576 0.00950 0.00377 0.00382 -140.78661 564.54276 -845.05348 0.00227 0.00000 0.00000 0.00000 - C 4.49820 0.88191 0.88309 -0.02742 -0.02154 0.02538 162.54569 199.67398 122.60178 -0.00393 0.00000 0.00000 0.00000 -16 -time= 401.000 (fs) Energy= -92.34317 (Hartree) Temperature= 326.743 (Given Temp.= 699.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06982 3.58306 3.49251 0.01314 -0.01036 0.05947 290.82634 -100.40405 -588.22708 -0.00583 0.00000 0.00000 0.00000 - C 0.88877 4.43685 4.45112 -0.02596 0.00453 -0.03281 771.88047 -167.74016 -170.30406 0.00574 0.00000 0.00000 0.00000 - C 0.05329 1.80809 1.79894 -0.03346 -0.01602 -0.00587 -224.91385 146.93218 -85.44759 -0.00378 0.00000 0.00000 0.00000 - C 0.88082 2.67033 2.71558 -0.00359 0.02485 -0.03210 391.44675 -427.42015 1067.52998 0.00529 0.00000 0.00000 0.00000 - C 1.74960 -0.01583 1.74098 -0.00345 0.01695 0.02596 -101.01395 -761.60859 -21.40223 0.00200 0.00000 0.00000 0.00000 - C 2.59065 0.95847 2.64224 0.04278 -0.05527 -0.01425 -213.38354 -492.63934 946.85523 -0.00857 0.00000 0.00000 0.00000 - C 1.78578 1.79086 3.57926 -0.01536 0.01970 0.00303 308.23395 192.34803 22.65517 0.00179 0.00000 0.00000 0.00000 - C 2.65508 2.69726 4.43516 0.03849 -0.01049 0.01376 235.46127 -567.84363 699.61152 -0.00275 0.00000 0.00000 0.00000 - C 1.78599 1.75251 0.00217 0.01717 -0.00015 0.02127 -752.44983 601.70952 -526.33900 0.00482 0.00000 0.00000 0.00000 - C 2.69495 2.60989 0.89480 -0.02162 0.03996 -0.00816 67.29086 372.29149 -223.08524 0.00255 0.00000 0.00000 0.00000 - C 1.76034 3.53768 1.79561 0.05157 -0.00605 0.00454 -238.45329 1086.32045 -206.36090 -0.00196 0.00000 0.00000 0.00000 - C 2.70324 4.46674 2.68863 -0.02136 -0.00858 -0.03350 -975.96995 -25.72790 289.24226 0.00357 0.00000 0.00000 0.00000 - C 3.59792 1.75296 1.80226 -0.01661 0.01695 -0.01950 -9.00094 -59.12320 -309.55790 0.00413 0.00000 0.00000 0.00000 - C 4.45946 2.65033 2.68929 -0.00180 0.00528 -0.01289 501.85718 -473.75641 -306.11725 -0.00378 0.00000 0.00000 0.00000 - C 3.56525 0.01783 -0.01389 0.00986 -0.00471 0.01343 -99.04502 569.04606 -813.09103 0.00013 0.00000 0.00000 0.00000 - C 4.49867 0.88298 0.88534 -0.03024 -0.01694 0.01803 47.23355 107.61570 224.03811 -0.00332 0.00000 0.00000 0.00000 -16 -time= 402.000 (fs) Energy= -92.34256 (Hartree) Temperature= 305.840 (Given Temp.= 699.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06643 3.58165 3.48917 0.01452 -0.01134 0.06613 339.67332 -140.98433 -334.24346 -0.00348 0.00000 0.00000 0.00000 - C 0.89529 4.43539 4.44810 -0.03389 0.00687 -0.03133 651.96968 -146.14212 -301.84086 0.00431 0.00000 0.00000 0.00000 - C 0.04972 1.80888 1.79786 -0.02802 -0.02086 -0.00032 -357.94957 78.76567 -108.11922 -0.00402 0.00000 0.00000 0.00000 - C 0.88452 2.66715 2.72475 -0.00607 0.02934 -0.04501 369.95020 -317.93913 917.04167 0.00334 0.00000 0.00000 0.00000 - C 1.74847 -0.02262 1.74183 0.00199 0.01847 0.02741 -113.25550 -678.59850 85.26963 0.00159 0.00000 0.00000 0.00000 - C 2.59031 0.95137 2.65096 0.04336 -0.04994 -0.02405 -34.18057 -710.34242 871.65143 -0.00789 0.00000 0.00000 0.00000 - C 1.78817 1.79356 3.57960 -0.01425 0.01238 0.01152 239.94426 269.76189 34.55626 0.00206 0.00000 0.00000 0.00000 - C 2.65897 2.69125 4.44260 0.03784 -0.00340 0.00502 389.14182 -600.71138 743.53984 -0.00146 0.00000 0.00000 0.00000 - C 1.77931 1.75841 -0.00213 0.02416 -0.00490 0.02664 -668.67720 590.56276 -429.99942 0.00524 0.00000 0.00000 0.00000 - C 2.69473 2.61518 0.89227 -0.02243 0.04023 -0.00874 -22.36317 529.55709 -252.69961 0.00153 0.00000 0.00000 0.00000 - C 1.76011 3.54810 1.79377 0.04986 -0.01609 0.01005 -22.80712 1042.43171 -184.21502 -0.00130 0.00000 0.00000 0.00000 - C 2.69278 4.46614 2.69009 -0.01611 -0.00201 -0.03876 -1046.14755 -60.35203 146.74842 0.00467 0.00000 0.00000 0.00000 - C 3.59715 1.75307 1.79842 -0.01822 0.01377 -0.01434 -76.80727 11.46464 -384.12071 0.00305 0.00000 0.00000 0.00000 - C 4.46432 2.64590 2.68576 -0.01176 0.01093 -0.01573 485.71820 -443.67655 -353.65220 -0.00312 0.00000 0.00000 0.00000 - C 3.56468 0.02323 -0.02133 0.01008 -0.01297 0.02190 -56.78950 539.79962 -743.79061 -0.00201 0.00000 0.00000 0.00000 - C 4.49790 0.88335 0.88827 -0.03152 -0.01100 0.01014 -77.42002 36.40308 293.87385 -0.00249 0.00000 0.00000 0.00000 -16 -time= 403.000 (fs) Energy= -92.34259 (Hartree) Temperature= 291.707 (Given Temp.= 698.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06249 3.57980 3.48859 0.01576 -0.01161 0.06915 393.96449 -185.13141 -57.83667 -0.00110 0.00000 0.00000 0.00000 - C 0.90032 4.43424 4.44385 -0.03986 0.00855 -0.02729 502.75614 -115.51570 -425.72776 0.00263 0.00000 0.00000 0.00000 - C 0.04504 1.80880 1.79678 -0.02201 -0.02460 0.00413 -467.08616 -7.90992 -107.84949 -0.00387 0.00000 0.00000 0.00000 - C 0.88791 2.66522 2.73193 -0.00820 0.03193 -0.05480 339.31357 -192.42609 717.78533 0.00154 0.00000 0.00000 0.00000 - C 1.74744 -0.02854 1.74380 0.00784 0.01914 0.02698 -103.19374 -591.97369 196.22001 0.00109 0.00000 0.00000 0.00000 - C 2.59175 0.94233 2.65855 0.04162 -0.04227 -0.03111 144.32784 -903.81087 759.06816 -0.00705 0.00000 0.00000 0.00000 - C 1.78995 1.79672 3.58041 -0.01205 0.00403 0.01810 177.83900 316.42039 81.14338 0.00216 0.00000 0.00000 0.00000 - C 2.66435 2.68520 4.45012 0.03462 0.00372 -0.00309 538.31176 -605.01679 752.25085 -0.00004 0.00000 0.00000 0.00000 - C 1.77372 1.76402 -0.00527 0.02904 -0.00874 0.02938 -558.86806 561.27676 -314.04937 0.00538 0.00000 0.00000 0.00000 - C 2.69359 2.62204 0.88943 -0.02173 0.03876 -0.00803 -113.88205 686.31829 -284.69427 0.00047 0.00000 0.00000 0.00000 - C 1.76194 3.55770 1.79237 0.04542 -0.02453 0.01388 182.17452 960.06641 -140.23378 -0.00080 0.00000 0.00000 0.00000 - C 2.68182 4.46546 2.68995 -0.00948 0.00382 -0.04094 -1095.58126 -67.52103 -14.68701 0.00529 0.00000 0.00000 0.00000 - C 3.59565 1.75375 1.79405 -0.01939 0.01009 -0.00942 -150.21053 67.89697 -437.00819 0.00214 0.00000 0.00000 0.00000 - C 4.46862 2.64198 2.68163 -0.02090 0.01599 -0.01735 429.92279 -391.71104 -412.72153 -0.00232 0.00000 0.00000 0.00000 - C 3.56453 0.02801 -0.02776 0.01002 -0.02032 0.02852 -14.41119 478.20544 -642.33162 -0.00406 0.00000 0.00000 0.00000 - C 4.49584 0.88326 0.89158 -0.03116 -0.00455 0.00244 -205.37711 -9.16771 330.67198 -0.00144 0.00000 0.00000 0.00000 -16 -time= 404.000 (fs) Energy= -92.34358 (Hartree) Temperature= 289.970 (Given Temp.= 698.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05795 3.57750 3.49086 0.01670 -0.01100 0.06827 453.33894 -230.06417 226.74754 0.00120 0.00000 0.00000 0.00000 - C 0.90364 4.43345 4.43853 -0.04351 0.00934 -0.02078 332.22113 -78.65812 -531.98706 0.00072 0.00000 0.00000 0.00000 - C 0.03954 1.80771 1.79589 -0.01576 -0.02696 0.00714 -550.85856 -108.64459 -89.53511 -0.00334 0.00000 0.00000 0.00000 - C 0.89092 2.66464 2.73675 -0.00962 0.03239 -0.06084 301.04384 -58.49126 482.68331 -0.00005 0.00000 0.00000 0.00000 - C 1.74674 -0.03359 1.74684 0.01364 0.01932 0.02453 -69.46281 -505.00483 304.12991 0.00061 0.00000 0.00000 0.00000 - C 2.59489 0.93168 2.66476 0.03790 -0.03278 -0.03503 313.33890 -1064.67114 620.65232 -0.00621 0.00000 0.00000 0.00000 - C 1.79121 1.80001 3.58196 -0.00910 -0.00455 0.02205 126.00331 328.72352 154.17254 0.00212 0.00000 0.00000 0.00000 - C 2.67108 2.67939 4.45741 0.02920 0.01045 -0.01021 673.09174 -581.18351 728.96027 0.00147 0.00000 0.00000 0.00000 - C 1.76940 1.76920 -0.00716 0.03138 -0.01132 0.02923 -431.75893 517.75792 -189.19834 0.00524 0.00000 0.00000 0.00000 - C 2.69158 2.63040 0.88629 -0.01962 0.03532 -0.00590 -201.39904 836.06152 -313.84748 -0.00062 0.00000 0.00000 0.00000 - C 1.76560 3.56616 1.79155 0.03822 -0.03092 0.01555 366.24961 846.15139 -81.43201 -0.00050 0.00000 0.00000 0.00000 - C 2.67063 4.46496 2.68812 -0.00144 0.00854 -0.03973 -1119.16893 -50.74090 -182.73921 0.00542 0.00000 0.00000 0.00000 - C 3.59337 1.75484 1.78935 -0.02014 0.00627 -0.00499 -227.62248 108.52516 -469.74845 0.00146 0.00000 0.00000 0.00000 - C 4.47200 2.63877 2.67685 -0.02865 0.02010 -0.01731 338.25348 -320.48478 -478.37771 -0.00140 0.00000 0.00000 0.00000 - C 3.56480 0.03190 -0.03292 0.00943 -0.02622 0.03299 27.06750 388.27853 -516.44599 -0.00591 0.00000 0.00000 0.00000 - C 4.49254 0.88298 0.89494 -0.02917 0.00171 -0.00433 -330.33767 -27.55474 335.96547 -0.00021 0.00000 0.00000 0.00000 -16 -time= 405.000 (fs) Energy= -92.34558 (Hartree) Temperature= 302.847 (Given Temp.= 698.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05279 3.57477 3.49590 0.01701 -0.00951 0.06344 516.67009 -272.45444 504.43059 0.00335 0.00000 0.00000 0.00000 - C 0.90514 4.43306 4.43242 -0.04450 0.00916 -0.01208 149.58270 -39.25731 -611.18997 -0.00133 0.00000 0.00000 0.00000 - C 0.03345 1.80553 1.79529 -0.00944 -0.02780 0.00861 -608.90240 -218.06785 -59.29830 -0.00251 0.00000 0.00000 0.00000 - C 0.89350 2.66539 2.73902 -0.01004 0.03054 -0.06277 258.04870 75.41545 226.71648 -0.00141 0.00000 0.00000 0.00000 - C 1.74662 -0.03779 1.75085 0.01894 0.01917 0.02012 -12.45347 -419.46559 401.11425 0.00022 0.00000 0.00000 0.00000 - C 2.59954 0.91982 2.66945 0.03277 -0.02212 -0.03583 465.47745 -1186.55007 469.08219 -0.00549 0.00000 0.00000 0.00000 - C 1.79209 1.80307 3.58438 -0.00582 -0.01253 0.02311 87.24129 306.17297 242.80011 0.00190 0.00000 0.00000 0.00000 - C 2.67893 2.67408 4.46419 0.02198 0.01629 -0.01612 785.16587 -531.19989 678.08848 0.00301 0.00000 0.00000 0.00000 - C 1.76643 1.77385 -0.00783 0.03097 -0.01235 0.02619 -297.46841 465.09584 -66.95380 0.00488 0.00000 0.00000 0.00000 - C 2.68878 2.64012 0.88294 -0.01623 0.02985 -0.00242 -279.47219 971.28814 -334.51509 -0.00174 0.00000 0.00000 0.00000 - C 1.77079 3.57325 1.79139 0.02835 -0.03507 0.01483 519.05636 709.00912 -16.71323 -0.00037 0.00000 0.00000 0.00000 - C 2.65952 4.46481 2.68468 0.00780 0.01182 -0.03512 -1111.53220 -14.96664 -343.98058 0.00517 0.00000 0.00000 0.00000 - C 3.59030 1.75617 1.78450 -0.02059 0.00271 -0.00128 -307.52463 133.08509 -484.79148 0.00108 0.00000 0.00000 0.00000 - C 4.47417 2.63644 2.67141 -0.03438 0.02286 -0.01532 216.61116 -233.94682 -543.95344 -0.00040 0.00000 0.00000 0.00000 - C 3.56546 0.03466 -0.03667 0.00821 -0.03038 0.03505 65.64370 275.93925 -374.82391 -0.00750 0.00000 0.00000 0.00000 - C 4.48808 0.88278 0.89808 -0.02558 0.00713 -0.00977 -446.14405 -20.09724 313.98770 0.00114 0.00000 0.00000 0.00000 -16 -time= 406.000 (fs) Energy= -92.34823 (Hartree) Temperature= 327.945 (Given Temp.= 697.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04697 3.57169 3.50351 0.01661 -0.00709 0.05464 581.56426 -308.74550 760.12695 0.00530 0.00000 0.00000 0.00000 - C 0.90479 4.43305 4.42587 -0.04277 0.00820 -0.00155 -34.85391 -1.12072 -654.85009 -0.00335 0.00000 0.00000 0.00000 - C 0.02703 1.80223 1.79506 -0.00326 -0.02691 0.00852 -641.42864 -330.14771 -23.42958 -0.00154 0.00000 0.00000 0.00000 - C 0.89564 2.66740 2.73868 -0.00929 0.02643 -0.06059 214.26758 200.33152 -33.97301 -0.00255 0.00000 0.00000 0.00000 - C 1.74728 -0.04115 1.75564 0.02330 0.01891 0.01408 65.73495 -336.32497 479.64529 -0.00000 0.00000 0.00000 0.00000 - C 2.60550 0.90716 2.67261 0.02671 -0.01097 -0.03373 595.73327 -1265.50071 316.79105 -0.00492 0.00000 0.00000 0.00000 - C 1.79271 1.80559 3.58774 -0.00266 -0.01921 0.02124 62.57629 251.60628 335.25257 0.00147 0.00000 0.00000 0.00000 - C 2.68761 2.66949 4.47024 0.01348 0.02091 -0.02066 867.76129 -458.75822 604.73065 0.00447 0.00000 0.00000 0.00000 - C 1.76476 1.77795 -0.00742 0.02792 -0.01176 0.02054 -166.89696 409.66106 41.30797 0.00433 0.00000 0.00000 0.00000 - C 2.68535 2.65096 0.87953 -0.01189 0.02240 0.00226 -343.27817 1084.30755 -341.25074 -0.00287 0.00000 0.00000 0.00000 - C 1.77709 3.57883 1.79183 0.01628 -0.03685 0.01176 630.55559 557.61083 44.28264 -0.00036 0.00000 0.00000 0.00000 - C 2.64883 4.46515 2.67983 0.01792 0.01353 -0.02741 -1068.06683 33.87393 -485.13383 0.00471 0.00000 0.00000 0.00000 - C 3.58641 1.75760 1.77965 -0.02079 -0.00030 0.00162 -388.99001 142.95598 -485.29823 0.00095 0.00000 0.00000 0.00000 - C 4.47490 2.63506 2.66539 -0.03784 0.02410 -0.01144 73.14818 -137.47325 -601.64712 0.00063 0.00000 0.00000 0.00000 - C 3.56645 0.03614 -0.03894 0.00631 -0.03261 0.03485 98.88880 148.23076 -227.01307 -0.00880 0.00000 0.00000 0.00000 - C 4.48261 0.88287 0.90078 -0.02054 0.01130 -0.01368 -546.71571 9.49316 270.45854 0.00254 0.00000 0.00000 0.00000 -16 -time= 407.000 (fs) Energy= -92.35090 (Hartree) Temperature= 358.396 (Given Temp.= 697.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04052 3.56833 3.51329 0.01528 -0.00392 0.04232 645.21213 -335.36805 978.60439 0.00710 0.00000 0.00000 0.00000 - C 0.90269 4.43337 4.41931 -0.03834 0.00663 0.01008 -210.51966 32.63981 -655.88140 -0.00516 0.00000 0.00000 0.00000 - C 0.02054 1.79785 1.79518 0.00262 -0.02429 0.00710 -649.35296 -438.21919 11.73343 -0.00054 0.00000 0.00000 0.00000 - C 0.89739 2.67047 2.73585 -0.00742 0.02019 -0.05458 174.34807 307.45844 -283.25318 -0.00353 0.00000 0.00000 0.00000 - C 1.74889 -0.04371 1.76098 0.02639 0.01866 0.00684 161.26131 -255.67088 533.48407 -0.00001 0.00000 0.00000 0.00000 - C 2.61251 0.89416 2.67437 0.02028 -0.00000 -0.02906 700.84048 -1300.11110 175.15320 -0.00455 0.00000 0.00000 0.00000 - C 1.79322 1.80729 3.59193 0.00008 -0.02400 0.01667 51.21358 170.37741 419.77213 0.00088 0.00000 0.00000 0.00000 - C 2.69677 2.66580 4.47538 0.00429 0.02392 -0.02370 916.13033 -368.86430 514.50609 0.00571 0.00000 0.00000 0.00000 - C 1.76425 1.78153 -0.00617 0.02250 -0.00980 0.01289 -50.40896 357.80428 125.40411 0.00363 0.00000 0.00000 0.00000 - C 2.68146 2.66263 0.87624 -0.00692 0.01315 0.00783 -389.23272 1167.45209 -329.20539 -0.00403 0.00000 0.00000 0.00000 - C 1.78402 3.58284 1.79275 0.00264 -0.03630 0.00680 692.45175 401.22056 92.23244 -0.00036 0.00000 0.00000 0.00000 - C 2.63898 4.46604 2.67389 0.02822 0.01373 -0.01715 -985.22491 89.28578 -594.02601 0.00414 0.00000 0.00000 0.00000 - C 3.58170 1.75900 1.77490 -0.02067 -0.00254 0.00379 -471.21625 140.49499 -474.67994 0.00101 0.00000 0.00000 0.00000 - C 4.47407 2.63469 2.65895 -0.03885 0.02376 -0.00593 -83.12020 -37.11957 -643.84769 0.00166 0.00000 0.00000 0.00000 - C 3.56769 0.03626 -0.03976 0.00388 -0.03292 0.03258 124.18230 12.72055 -81.74860 -0.00979 0.00000 0.00000 0.00000 - C 4.47635 0.88343 0.90290 -0.01439 0.01393 -0.01606 -626.56429 55.89918 211.75236 0.00384 0.00000 0.00000 0.00000 -16 -time= 408.000 (fs) Energy= -92.35284 (Hartree) Temperature= 384.869 (Given Temp.= 697.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03348 3.56484 3.52475 0.01301 -0.00026 0.02700 703.92414 -349.29628 1146.26629 0.00870 0.00000 0.00000 0.00000 - C 0.89902 4.43397 4.41321 -0.03142 0.00489 0.02212 -366.97866 59.69829 -610.02467 -0.00651 0.00000 0.00000 0.00000 - C 0.01420 1.79249 1.79558 0.00810 -0.01999 0.00448 -634.07751 -535.38687 40.81869 0.00039 0.00000 0.00000 0.00000 - C 0.89881 2.67436 2.73079 -0.00461 0.01225 -0.04532 142.69943 388.54067 -506.35192 -0.00436 0.00000 0.00000 0.00000 - C 1.75158 -0.04548 1.76656 0.02790 0.01836 -0.00103 269.02202 -177.11473 557.96547 0.00011 0.00000 0.00000 0.00000 - C 2.62030 0.88125 2.67491 0.01402 0.01027 -0.02232 779.78750 -1291.39129 54.11438 -0.00436 0.00000 0.00000 0.00000 - C 1.79374 1.80799 3.59679 0.00225 -0.02667 0.00997 51.30236 70.29676 485.52550 0.00023 0.00000 0.00000 0.00000 - C 2.70605 2.66312 4.47951 -0.00500 0.02508 -0.02525 927.72148 -267.86258 413.24291 0.00663 0.00000 0.00000 0.00000 - C 1.76468 1.78468 -0.00439 0.01531 -0.00677 0.00402 42.74759 314.94033 177.54717 0.00278 0.00000 0.00000 0.00000 - C 2.67731 2.67477 0.87329 -0.00185 0.00249 0.01377 -415.02304 1213.69827 -294.81157 -0.00521 0.00000 0.00000 0.00000 - C 1.79101 3.58533 1.79395 -0.01160 -0.03357 0.00057 698.76403 248.87794 119.52609 -0.00030 0.00000 0.00000 0.00000 - C 2.63036 4.46749 2.66728 0.03794 0.01250 -0.00523 -862.17388 145.20908 -660.79536 0.00354 0.00000 0.00000 0.00000 - C 3.57616 1.76029 1.77034 -0.02026 -0.00394 0.00539 -553.09388 129.01749 -455.96378 0.00116 0.00000 0.00000 0.00000 - C 4.47164 2.63530 2.65231 -0.03751 0.02207 0.00068 -242.53698 60.99276 -664.04441 0.00262 0.00000 0.00000 0.00000 - C 3.56909 0.03503 -0.03923 0.00112 -0.03139 0.02862 139.45108 -123.07343 52.93416 -0.01036 0.00000 0.00000 0.00000 - C 4.46953 0.88456 0.90434 -0.00758 0.01494 -0.01705 -681.53570 112.85361 144.05105 0.00494 0.00000 0.00000 0.00000 -16 -time= 409.000 (fs) Energy= -92.35349 (Hartree) Temperature= 398.549 (Given Temp.= 696.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02594 3.56135 3.53727 0.00983 0.00357 0.00980 753.90337 -348.59527 1251.49414 0.00993 0.00000 0.00000 0.00000 - C 0.89407 4.43476 4.40805 -0.02242 0.00326 0.03361 -494.59305 79.47153 -515.73792 -0.00725 0.00000 0.00000 0.00000 - C 0.00823 1.78634 1.79617 0.01307 -0.01405 0.00101 -597.28753 -615.08000 58.95808 0.00123 0.00000 0.00000 0.00000 - C 0.90004 2.67873 2.72388 -0.00122 0.00306 -0.03369 122.97482 436.95665 -690.69675 -0.00506 0.00000 0.00000 0.00000 - C 1.75541 -0.04648 1.77207 0.02759 0.01800 -0.00892 382.70453 -100.52649 550.67830 0.00028 0.00000 0.00000 0.00000 - C 2.62864 0.86882 2.67452 0.00822 0.01953 -0.01415 833.57060 -1242.31736 -38.30392 -0.00428 0.00000 0.00000 0.00000 - C 1.79434 1.80759 3.60203 0.00384 -0.02729 0.00172 60.36292 -40.13418 523.98986 -0.00043 0.00000 0.00000 0.00000 - C 2.71507 2.66149 4.48258 -0.01394 0.02430 -0.02541 902.27800 -163.07813 306.83798 0.00721 0.00000 0.00000 0.00000 - C 1.76574 1.78753 -0.00246 0.00705 -0.00323 -0.00506 105.70773 285.29091 193.09471 0.00178 0.00000 0.00000 0.00000 - C 2.67310 2.68695 0.87092 0.00290 -0.00902 0.01946 -420.42211 1217.52607 -236.58456 -0.00629 0.00000 0.00000 0.00000 - C 1.79748 3.58642 1.79516 -0.02534 -0.02882 -0.00606 647.32324 109.06219 121.14037 -0.00012 0.00000 0.00000 0.00000 - C 2.62335 4.46945 2.66049 0.04611 0.00990 0.00731 -701.17062 195.91022 -678.98673 0.00294 0.00000 0.00000 0.00000 - C 3.56983 1.76141 1.76603 -0.01944 -0.00439 0.00656 -633.67979 112.04350 -431.44659 0.00127 0.00000 0.00000 0.00000 - C 4.46769 2.63682 2.64573 -0.03397 0.01930 0.00773 -395.88858 151.59822 -657.86791 0.00350 0.00000 0.00000 0.00000 - C 3.57052 0.03251 -0.03752 -0.00172 -0.02823 0.02343 143.39374 -251.91695 170.57325 -0.01051 0.00000 0.00000 0.00000 - C 4.46244 0.88630 0.90507 -0.00061 0.01447 -0.01697 -709.17726 173.78909 72.85769 0.00580 0.00000 0.00000 0.00000 -16 -time= 410.000 (fs) Energy= -92.35262 (Hartree) Temperature= 394.082 (Given Temp.= 696.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01802 3.55803 3.55014 0.00601 0.00704 -0.00806 791.61054 -332.63771 1287.07242 0.01074 0.00000 0.00000 0.00000 - C 0.88822 4.43569 4.40430 -0.01175 0.00205 0.04376 -585.19382 92.52205 -375.17733 -0.00738 0.00000 0.00000 0.00000 - C 0.00281 1.77963 1.79680 0.01749 -0.00692 -0.00292 -541.05855 -670.82990 62.78653 0.00200 0.00000 0.00000 0.00000 - C 0.90122 2.68320 2.71561 0.00240 -0.00677 -0.02063 117.50071 447.81943 -827.18669 -0.00566 0.00000 0.00000 0.00000 - C 1.76036 -0.04674 1.77718 0.02537 0.01747 -0.01617 495.10688 -25.97029 511.66403 0.00048 0.00000 0.00000 0.00000 - C 2.63728 0.85725 2.67356 0.00300 0.02747 -0.00518 864.31797 -1157.08094 -96.62886 -0.00412 0.00000 0.00000 0.00000 - C 1.79510 1.80607 3.60732 0.00496 -0.02592 -0.00731 75.97758 -152.68887 529.01267 -0.00111 0.00000 0.00000 0.00000 - C 2.72349 2.66087 4.48459 -0.02208 0.02168 -0.02434 841.31431 -62.25555 200.70428 0.00740 0.00000 0.00000 0.00000 - C 1.76708 1.79024 -0.00075 -0.00151 0.00039 -0.01344 134.39597 270.78660 171.38578 0.00067 0.00000 0.00000 0.00000 - C 2.66904 2.69870 0.86937 0.00686 -0.02079 0.02425 -406.84660 1175.55945 -155.47348 -0.00720 0.00000 0.00000 0.00000 - C 1.80288 3.58632 1.79611 -0.03747 -0.02233 -0.01222 540.29617 -10.35798 95.58156 0.00017 0.00000 0.00000 0.00000 - C 2.61827 4.47181 2.65403 0.05196 0.00604 0.01930 -508.20361 235.92345 -646.32108 0.00239 0.00000 0.00000 0.00000 - C 3.56271 1.76235 1.76200 -0.01812 -0.00398 0.00753 -711.46676 93.42366 -402.84388 0.00127 0.00000 0.00000 0.00000 - C 4.46234 2.63912 2.63950 -0.02860 0.01566 0.01447 -534.55318 230.57028 -623.56344 0.00423 0.00000 0.00000 0.00000 - C 3.57188 0.02884 -0.03486 -0.00439 -0.02360 0.01745 135.78200 -367.54743 266.52756 -0.01025 0.00000 0.00000 0.00000 - C 4.45535 0.88863 0.90510 0.00596 0.01269 -0.01604 -708.97961 232.76374 2.45993 0.00638 0.00000 0.00000 0.00000 -16 -time= 411.000 (fs) Energy= -92.35043 (Hartree) Temperature= 371.482 (Given Temp.= 696.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00988 3.55500 3.56265 0.00177 0.00988 -0.02506 814.57094 -302.82040 1250.65937 0.01127 0.00000 0.00000 0.00000 - C 0.88189 4.43670 4.40236 0.00001 0.00142 0.05170 -632.37805 100.70839 -193.71572 -0.00703 0.00000 0.00000 0.00000 - C -0.00186 1.77265 1.79731 0.02127 0.00115 -0.00684 -467.56831 -697.89245 50.45759 0.00273 0.00000 0.00000 0.00000 - C 0.90249 2.68739 2.70650 0.00574 -0.01656 -0.00717 127.13097 418.78380 -910.57464 -0.00620 0.00000 0.00000 0.00000 - C 1.76634 -0.04628 1.78162 0.02137 0.01667 -0.02220 598.67787 46.17124 443.56226 0.00072 0.00000 0.00000 0.00000 - C 2.64603 0.84684 2.67238 -0.00152 0.03400 0.00382 874.64986 -1040.95537 -117.92012 -0.00390 0.00000 0.00000 0.00000 - C 1.79606 1.80347 3.61229 0.00576 -0.02301 -0.01644 96.24635 -259.41537 497.46946 -0.00176 0.00000 0.00000 0.00000 - C 2.73097 2.66114 4.48559 -0.02920 0.01736 -0.02231 748.12659 27.36103 99.58872 0.00716 0.00000 0.00000 0.00000 - C 1.76836 1.79295 0.00041 -0.00963 0.00369 -0.02027 127.81416 271.72742 115.38283 -0.00049 0.00000 0.00000 0.00000 - C 2.66526 2.70957 0.86882 0.00974 -0.03196 0.02745 -377.57967 1086.89554 -55.06692 -0.00788 0.00000 0.00000 0.00000 - C 1.80673 3.58529 1.79656 -0.04697 -0.01441 -0.01711 384.26402 -102.60363 44.79395 0.00055 0.00000 0.00000 0.00000 - C 2.61534 4.47441 2.64838 0.05479 0.00112 0.02990 -292.46826 260.25698 -565.22313 0.00191 0.00000 0.00000 0.00000 - C 3.55487 1.76312 1.75829 -0.01621 -0.00285 0.00844 -784.64510 76.72769 -370.90220 0.00115 0.00000 0.00000 0.00000 - C 4.45583 2.64207 2.63387 -0.02181 0.01160 0.02024 -651.42557 294.65405 -562.44830 0.00471 0.00000 0.00000 0.00000 - C 3.57305 0.02420 -0.03148 -0.00670 -0.01774 0.01115 117.29631 -464.17774 337.84821 -0.00961 0.00000 0.00000 0.00000 - C 4.44852 0.89147 0.90446 0.01172 0.00977 -0.01458 -682.71210 284.57881 -63.91137 0.00667 0.00000 0.00000 0.00000 -16 -time= 412.000 (fs) Energy= -92.34752 (Hartree) Temperature= 336.162 (Given Temp.= 695.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00167 3.55238 3.57411 -0.00256 0.01173 -0.03986 821.21635 -261.79498 1145.93861 0.01161 0.00000 0.00000 0.00000 - C 0.87558 4.43776 4.40256 0.01213 0.00135 0.05669 -631.86138 106.47664 19.91569 -0.00627 0.00000 0.00000 0.00000 - C -0.00565 1.76573 1.79753 0.02434 0.00964 -0.01021 -379.35373 -692.64322 21.95812 0.00339 0.00000 0.00000 0.00000 - C 0.90400 2.69089 2.69710 0.00852 -0.02561 0.00566 150.70691 349.97010 -939.70232 -0.00670 0.00000 0.00000 0.00000 - C 1.77321 -0.04513 1.78513 0.01583 0.01560 -0.02650 686.51618 115.00694 351.28303 0.00103 0.00000 0.00000 0.00000 - C 2.65471 0.83785 2.67136 -0.00540 0.03901 0.01212 867.65087 -899.67088 -102.21758 -0.00360 0.00000 0.00000 0.00000 - C 1.79726 1.79993 3.61658 0.00637 -0.01901 -0.02497 119.93783 -354.35218 428.94561 -0.00234 0.00000 0.00000 0.00000 - C 2.73723 2.66213 4.48566 -0.03503 0.01175 -0.01959 626.84410 99.05608 7.12485 0.00658 0.00000 0.00000 0.00000 - C 1.76924 1.79582 0.00072 -0.01666 0.00633 -0.02495 87.86802 286.72384 31.33454 -0.00163 0.00000 0.00000 0.00000 - C 2.66189 2.71911 0.86940 0.01129 -0.04183 0.02846 -337.05256 953.93614 58.22631 -0.00832 0.00000 0.00000 0.00000 - C 1.80862 3.58367 1.79630 -0.05305 -0.00548 -0.02022 189.81857 -162.11279 -26.13934 0.00095 0.00000 0.00000 0.00000 - C 2.61468 4.47706 2.64396 0.05434 -0.00465 0.03824 -65.81906 264.66182 -441.38748 0.00151 0.00000 0.00000 0.00000 - C 3.54636 1.76376 1.75493 -0.01356 -0.00116 0.00951 -851.08099 64.87094 -335.90727 0.00092 0.00000 0.00000 0.00000 - C 4.44841 2.64549 2.62909 -0.01404 0.00727 0.02448 -741.10074 342.33372 -478.54461 0.00491 0.00000 0.00000 0.00000 - C 3.57395 0.01883 -0.02764 -0.00848 -0.01096 0.00497 89.48645 -537.17562 383.49049 -0.00867 0.00000 0.00000 0.00000 - C 4.44219 0.89472 0.90321 0.01625 0.00606 -0.01278 -633.77682 324.71344 -124.31865 0.00664 0.00000 0.00000 0.00000 -16 -time= 413.000 (fs) Energy= -92.34463 (Hartree) Temperature= 297.284 (Given Temp.= 695.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00645 3.55025 3.58392 -0.00673 0.01248 -0.05135 811.31586 -213.53995 981.87041 0.01170 0.00000 0.00000 0.00000 - C 0.86975 4.43888 4.40510 0.02387 0.00173 0.05818 -582.34623 112.16659 254.16106 -0.00517 0.00000 0.00000 0.00000 - C -0.00845 1.75919 1.79732 0.02668 0.01801 -0.01264 -279.09806 -653.42048 -20.52977 0.00391 0.00000 0.00000 0.00000 - C 0.90586 2.69334 2.68793 0.01042 -0.03335 0.01697 186.02661 244.34982 -917.47943 -0.00707 0.00000 0.00000 0.00000 - C 1.78073 -0.04333 1.78755 0.00902 0.01429 -0.02877 752.56156 179.63242 241.73751 0.00131 0.00000 0.00000 0.00000 - C 2.66317 0.83045 2.67083 -0.00870 0.04248 0.01903 846.06254 -739.16300 -52.44632 -0.00318 0.00000 0.00000 0.00000 - C 1.79872 1.79559 3.61984 0.00686 -0.01428 -0.03240 146.34275 -433.32126 325.79766 -0.00287 0.00000 0.00000 0.00000 - C 2.74206 2.66361 4.48492 -0.03947 0.00528 -0.01662 482.47435 147.75622 -74.16249 0.00574 0.00000 0.00000 0.00000 - C 1.76943 1.79895 0.00000 -0.02212 0.00807 -0.02716 18.96947 313.17207 -72.10374 -0.00268 0.00000 0.00000 0.00000 - C 2.65898 2.72693 0.87116 0.01143 -0.04967 0.02708 -290.75277 781.79851 175.73420 -0.00848 0.00000 0.00000 0.00000 - C 1.80833 3.58182 1.79520 -0.05532 0.00375 -0.02124 -29.50188 -184.95982 -110.09284 0.00135 0.00000 0.00000 0.00000 - C 2.61627 4.47952 2.64112 0.05059 -0.01089 0.04390 158.79923 245.64595 -283.89993 0.00119 0.00000 0.00000 0.00000 - C 3.53728 1.76437 1.75196 -0.01015 0.00080 0.01082 -908.04829 60.10589 -297.14490 0.00057 0.00000 0.00000 0.00000 - C 4.44042 2.64922 2.62531 -0.00582 0.00306 0.02685 -799.96512 372.73027 -378.01729 0.00485 0.00000 0.00000 0.00000 - C 3.57449 0.01300 -0.02360 -0.00964 -0.00354 -0.00082 54.41766 -583.03406 404.14100 -0.00752 0.00000 0.00000 0.00000 - C 4.43651 0.89822 0.90144 0.01930 0.00184 -0.01078 -567.25767 350.08082 -177.56515 0.00635 0.00000 0.00000 0.00000 -16 -time= 414.000 (fs) Energy= -92.34254 (Hartree) Temperature= 265.041 (Given Temp.= 695.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01430 3.54862 3.59164 -0.01035 0.01206 -0.05847 785.71658 -162.50258 771.77621 0.01141 0.00000 0.00000 0.00000 - C 0.86490 4.44008 4.41006 0.03455 0.00228 0.05578 -485.25034 119.65080 495.48473 -0.00383 0.00000 0.00000 0.00000 - C -0.01014 1.75339 1.79659 0.02814 0.02565 -0.01354 -169.47306 -580.72767 -73.19362 0.00425 0.00000 0.00000 0.00000 - C 0.90815 2.69440 2.67943 0.01122 -0.03924 0.02607 229.66261 106.96492 -850.10733 -0.00724 0.00000 0.00000 0.00000 - C 1.78865 -0.04094 1.78878 0.00146 0.01284 -0.02878 791.98364 239.30234 123.04177 0.00146 0.00000 0.00000 0.00000 - C 2.67129 0.82480 2.67109 -0.01145 0.04442 0.02396 812.39560 -565.41383 25.94090 -0.00255 0.00000 0.00000 0.00000 - C 1.80048 1.79066 3.62176 0.00719 -0.00926 -0.03825 175.09096 -493.72058 192.28836 -0.00331 0.00000 0.00000 0.00000 - C 2.74526 2.66531 4.48348 -0.04238 -0.00148 -0.01368 320.39100 170.02136 -143.48332 0.00475 0.00000 0.00000 0.00000 - C 1.76870 1.80243 -0.00185 -0.02557 0.00870 -0.02666 -72.61159 347.45471 -185.01955 -0.00358 0.00000 0.00000 0.00000 - C 2.65654 2.73271 0.87404 0.01024 -0.05489 0.02318 -244.31208 578.36418 288.08272 -0.00831 0.00000 0.00000 0.00000 - C 1.80574 3.58012 1.79321 -0.05368 0.01256 -0.02012 -258.70564 -169.96192 -198.60496 0.00169 0.00000 0.00000 0.00000 - C 2.61996 4.48153 2.64009 0.04384 -0.01696 0.04659 368.65205 201.24808 -103.21827 0.00091 0.00000 0.00000 0.00000 - C 3.52775 1.76500 1.74943 -0.00583 0.00274 0.01238 -952.71496 63.56665 -253.44987 0.00011 0.00000 0.00000 0.00000 - C 4.43215 2.65308 2.62262 0.00240 -0.00090 0.02724 -826.40337 386.46319 -268.18862 0.00461 0.00000 0.00000 0.00000 - C 3.57464 0.00700 -0.01958 -0.01022 0.00411 -0.00579 14.61053 -599.39041 401.63730 -0.00623 0.00000 0.00000 0.00000 - C 4.43162 0.90181 0.89921 0.02081 -0.00250 -0.00872 -489.03195 358.68079 -222.98644 0.00586 0.00000 0.00000 0.00000 -16 -time= 415.000 (fs) Energy= -92.34175 (Hartree) Temperature= 247.961 (Given Temp.= 694.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02177 3.54749 3.59697 -0.01316 0.01063 -0.06080 746.57252 -113.36033 532.90301 0.01077 0.00000 0.00000 0.00000 - C 0.86145 4.44138 4.41735 0.04350 0.00273 0.04946 -344.52187 129.64820 728.82294 -0.00241 0.00000 0.00000 0.00000 - C -0.01068 1.74861 1.79529 0.02862 0.03203 -0.01267 -53.78019 -477.29469 -129.99223 0.00439 0.00000 0.00000 0.00000 - C 0.91093 2.69385 2.67196 0.01089 -0.04285 0.03255 277.19716 -55.17909 -746.53610 -0.00714 0.00000 0.00000 0.00000 - C 1.79667 -0.03800 1.78882 -0.00644 0.01122 -0.02656 801.82552 293.65811 4.04448 0.00142 0.00000 0.00000 0.00000 - C 2.67898 0.82096 2.67234 -0.01392 0.04485 0.02644 768.82147 -384.12581 125.05722 -0.00176 0.00000 0.00000 0.00000 - C 1.80253 1.78531 3.62211 0.00728 -0.00435 -0.04224 205.64630 -534.56126 34.38413 -0.00361 0.00000 0.00000 0.00000 - C 2.74673 2.66696 4.48147 -0.04372 -0.00802 -0.01105 146.23503 164.68055 -201.19043 0.00371 0.00000 0.00000 0.00000 - C 1.76691 1.80628 -0.00482 -0.02685 0.00823 -0.02359 -179.05363 385.18877 -296.72717 -0.00429 0.00000 0.00000 0.00000 - C 2.65451 2.73625 0.87789 0.00775 -0.05714 0.01695 -203.15868 353.68377 385.27776 -0.00784 0.00000 0.00000 0.00000 - C 1.80092 3.57893 1.79038 -0.04850 0.01999 -0.01719 -482.55667 -118.78149 -283.27772 0.00195 0.00000 0.00000 0.00000 - C 2.62548 4.48285 2.64098 0.03475 -0.02216 0.04630 552.07181 131.89630 89.06985 0.00065 0.00000 0.00000 0.00000 - C 3.51793 1.76575 1.74739 -0.00064 0.00448 0.01423 -981.65970 75.21607 -203.70134 -0.00044 0.00000 0.00000 0.00000 - C 4.42395 2.65693 2.62106 0.01011 -0.00434 0.02564 -820.58645 384.61248 -156.92194 0.00425 0.00000 0.00000 0.00000 - C 3.57436 0.00115 -0.01579 -0.01020 0.01157 -0.00981 -27.77782 -585.31579 379.31964 -0.00488 0.00000 0.00000 0.00000 - C 4.42757 0.90531 0.89660 0.02084 -0.00669 -0.00670 -405.27478 350.03421 -260.53210 0.00523 0.00000 0.00000 0.00000 -16 -time= 416.000 (fs) Energy= -92.34241 (Hartree) Temperature= 250.623 (Given Temp.= 694.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02874 3.54679 3.59981 -0.01491 0.00830 -0.05820 697.13283 -70.09917 284.12323 0.00981 0.00000 0.00000 0.00000 - C 0.85979 4.44279 4.42673 0.05019 0.00297 0.03939 -166.53869 141.85735 938.91029 -0.00105 0.00000 0.00000 0.00000 - C -0.01003 1.74513 1.79345 0.02801 0.03655 -0.00987 64.49855 -347.80396 -183.72404 0.00436 0.00000 0.00000 0.00000 - C 0.91417 2.69152 2.66579 0.00941 -0.04382 0.03616 324.24335 -233.42235 -616.99268 -0.00682 0.00000 0.00000 0.00000 - C 1.80448 -0.03458 1.78776 -0.01412 0.00951 -0.02225 780.65884 342.22827 -106.37416 0.00119 0.00000 0.00000 0.00000 - C 2.68614 0.81895 2.67470 -0.01609 0.04384 0.02635 716.38383 -200.77670 235.39995 -0.00091 0.00000 0.00000 0.00000 - C 1.80490 1.77975 3.62070 0.00697 0.00026 -0.04410 237.23725 -556.41655 -140.88890 -0.00376 0.00000 0.00000 0.00000 - C 2.74638 2.66828 4.47898 -0.04336 -0.01373 -0.00898 -34.19961 132.52471 -248.69331 0.00268 0.00000 0.00000 0.00000 - C 1.76399 1.81050 -0.00879 -0.02581 0.00645 -0.01812 -291.80407 422.00296 -396.95511 -0.00475 0.00000 0.00000 0.00000 - C 2.65278 2.73744 0.88247 0.00413 -0.05612 0.00879 -172.50662 119.03954 458.07039 -0.00706 0.00000 0.00000 0.00000 - C 1.79404 3.57857 1.78681 -0.04015 0.02531 -0.01270 -687.25842 -36.71453 -356.82173 0.00215 0.00000 0.00000 0.00000 - C 2.63248 4.48325 2.64380 0.02402 -0.02581 0.04315 700.05908 40.81982 281.55154 0.00035 0.00000 0.00000 0.00000 - C 3.50802 1.76670 1.74593 0.00540 0.00567 0.01627 -991.30982 94.28067 -146.34348 -0.00107 0.00000 0.00000 0.00000 - C 4.41610 2.66062 2.62054 0.01685 -0.00709 0.02241 -784.47814 369.25680 -51.87011 0.00387 0.00000 0.00000 0.00000 - C 3.57365 -0.00427 -0.01238 -0.00978 0.01835 -0.01269 -70.36036 -541.47360 341.02583 -0.00349 0.00000 0.00000 0.00000 - C 4.42435 0.90856 0.89370 0.01947 -0.01039 -0.00478 -321.75800 324.69674 -290.41770 0.00451 0.00000 0.00000 0.00000 -16 -time= 417.000 (fs) Energy= -92.34426 (Hartree) Temperature= 272.606 (Given Temp.= 694.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03516 3.54642 3.60026 -0.01556 0.00534 -0.05113 641.52031 -36.32284 44.78324 0.00856 0.00000 0.00000 0.00000 - C 0.86019 4.44435 4.43784 0.05412 0.00287 0.02604 40.34791 155.42603 1110.89546 0.00011 0.00000 0.00000 0.00000 - C -0.00822 1.74314 1.79119 0.02628 0.03883 -0.00515 181.38568 -199.24437 -226.63030 0.00420 0.00000 0.00000 0.00000 - C 0.91783 2.68734 2.66107 0.00683 -0.04196 0.03687 366.25221 -417.63024 -472.66318 -0.00632 0.00000 0.00000 0.00000 - C 1.81177 -0.03073 1.78576 -0.02110 0.00768 -0.01612 729.12222 384.79653 -199.98006 0.00081 0.00000 0.00000 0.00000 - C 2.69270 0.81875 2.67816 -0.01803 0.04142 0.02367 656.05697 -20.60572 346.79339 -0.00004 0.00000 0.00000 0.00000 - C 1.80759 1.77414 3.61744 0.00617 0.00421 -0.04366 268.29905 -560.48603 -325.55174 -0.00379 0.00000 0.00000 0.00000 - C 2.74424 2.66905 4.47610 -0.04130 -0.01815 -0.00759 -214.68147 76.66343 -288.47388 0.00168 0.00000 0.00000 0.00000 - C 1.75998 1.81503 -0.01355 -0.02246 0.00339 -0.01067 -401.72447 452.61634 -476.08733 -0.00493 0.00000 0.00000 0.00000 - C 2.65121 2.73631 0.88746 -0.00043 -0.05176 -0.00074 -156.99819 -113.02501 498.55883 -0.00597 0.00000 0.00000 0.00000 - C 1.78544 3.57925 1.78268 -0.02932 0.02779 -0.00713 -860.38717 68.00809 -413.06924 0.00235 0.00000 0.00000 0.00000 - C 2.64054 4.48259 2.64843 0.01235 -0.02727 0.03739 806.17783 -66.08862 463.13933 -0.00003 0.00000 0.00000 0.00000 - C 3.49824 1.76788 1.74512 0.01211 0.00618 0.01842 -978.03669 118.61387 -80.33155 -0.00179 0.00000 0.00000 0.00000 - C 4.40888 2.66405 2.62094 0.02231 -0.00894 0.01781 -721.72876 343.11065 40.52115 0.00350 0.00000 0.00000 0.00000 - C 3.57254 -0.00897 -0.00947 -0.00904 0.02390 -0.01433 -111.70328 -470.28728 291.23276 -0.00209 0.00000 0.00000 0.00000 - C 4.42191 0.91140 0.89057 0.01698 -0.01326 -0.00309 -243.90214 284.45516 -313.13689 0.00374 0.00000 0.00000 0.00000 -16 -time= 418.000 (fs) Energy= -92.34670 (Hartree) Temperature= 308.486 (Given Temp.= 693.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04100 3.54628 3.59859 -0.01514 0.00181 -0.04036 584.01406 -14.60856 -167.45714 0.00705 0.00000 0.00000 0.00000 - C 0.86285 4.44604 4.45016 0.05510 0.00254 0.01039 265.83476 169.03464 1231.45581 0.00108 0.00000 0.00000 0.00000 - C -0.00529 1.74274 1.78868 0.02349 0.03858 0.00113 292.71949 -40.10888 -250.72743 0.00395 0.00000 0.00000 0.00000 - C 0.92182 2.68137 2.65782 0.00343 -0.03716 0.03479 398.78163 -596.81703 -324.83036 -0.00568 0.00000 0.00000 0.00000 - C 1.81827 -0.02652 1.78306 -0.02699 0.00564 -0.00864 649.56967 420.94716 -269.41068 0.00031 0.00000 0.00000 0.00000 - C 2.69859 0.82026 2.68265 -0.01961 0.03777 0.01853 588.45466 151.29082 448.92538 0.00080 0.00000 0.00000 0.00000 - C 1.81056 1.76865 3.61233 0.00473 0.00741 -0.04088 296.97414 -549.33334 -510.89321 -0.00375 0.00000 0.00000 0.00000 - C 2.74035 2.66907 4.47286 -0.03756 -0.02088 -0.00683 -388.78894 2.00127 -323.39585 0.00071 0.00000 0.00000 0.00000 - C 1.75498 1.81974 -0.01881 -0.01694 -0.00089 -0.00169 -499.55921 471.71230 -525.91419 -0.00485 0.00000 0.00000 0.00000 - C 2.64961 2.73301 0.89247 -0.00560 -0.04423 -0.01091 -160.51092 -329.57475 500.91887 -0.00452 0.00000 0.00000 0.00000 - C 1.77552 3.58109 1.77821 -0.01672 0.02701 -0.00086 -991.91324 184.22486 -447.46993 0.00257 0.00000 0.00000 0.00000 - C 2.64921 4.48079 2.65466 0.00047 -0.02613 0.02935 866.56709 -180.25627 623.60599 -0.00049 0.00000 0.00000 0.00000 - C 3.48885 1.76934 1.74508 0.01927 0.00597 0.02036 -938.60495 145.56047 -4.81698 -0.00256 0.00000 0.00000 0.00000 - C 4.40251 2.66715 2.62209 0.02615 -0.00972 0.01228 -637.01685 309.70631 114.87980 0.00316 0.00000 0.00000 0.00000 - C 3.57103 -0.01273 -0.00712 -0.00807 0.02779 -0.01473 -150.49521 -376.23593 234.75872 -0.00070 0.00000 0.00000 0.00000 - C 4.42015 0.91372 0.88727 0.01360 -0.01511 -0.00165 -176.02618 232.45694 -329.62879 0.00290 0.00000 0.00000 0.00000 -16 -time= 419.000 (fs) Energy= -92.34895 (Hartree) Temperature= 349.201 (Given Temp.= 693.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04628 3.54620 3.59521 -0.01388 -0.00208 -0.02697 528.71586 -7.36796 -337.66605 0.00534 0.00000 0.00000 0.00000 - C 0.86784 4.44786 4.46306 0.05301 0.00216 -0.00655 498.71863 181.68936 1290.67328 0.00185 0.00000 0.00000 0.00000 - C -0.00135 1.74394 1.78618 0.01977 0.03571 0.00839 394.39748 119.79862 -249.36303 0.00367 0.00000 0.00000 0.00000 - C 0.92600 2.67378 2.65597 -0.00056 -0.02956 0.03036 418.37827 -759.37396 -184.35784 -0.00494 0.00000 0.00000 0.00000 - C 1.82372 -0.02203 1.77997 -0.03140 0.00337 -0.00036 545.84337 449.82014 -308.96071 -0.00031 0.00000 0.00000 0.00000 - C 2.70373 0.82336 2.68797 -0.02076 0.03292 0.01141 514.60602 310.34859 531.80840 0.00164 0.00000 0.00000 0.00000 - C 1.81376 1.76339 3.60546 0.00267 0.00972 -0.03580 320.64490 -525.75655 -687.76716 -0.00370 0.00000 0.00000 0.00000 - C 2.73485 2.66822 4.46930 -0.03222 -0.02174 -0.00656 -550.06813 -84.97543 -356.12746 -0.00021 0.00000 0.00000 0.00000 - C 1.74922 1.82448 -0.02421 -0.00962 -0.00622 0.00816 -576.49135 474.05918 -539.88777 -0.00457 0.00000 0.00000 0.00000 - C 2.64775 2.72783 0.89709 -0.01105 -0.03404 -0.02100 -185.80949 -518.05920 461.98993 -0.00272 0.00000 0.00000 0.00000 - C 1.76478 3.58408 1.77364 -0.00313 0.02296 0.00580 -1074.32491 298.94187 -456.94995 0.00284 0.00000 0.00000 0.00000 - C 2.65801 4.47788 2.66220 -0.01102 -0.02241 0.01948 879.95330 -291.44552 753.80819 -0.00098 0.00000 0.00000 0.00000 - C 3.48015 1.77106 1.74587 0.02658 0.00505 0.02190 -870.56228 172.18875 79.77986 -0.00336 0.00000 0.00000 0.00000 - C 4.39715 2.66988 2.62377 0.02833 -0.00937 0.00631 -536.42407 273.20741 167.42344 0.00280 0.00000 0.00000 0.00000 - C 3.56917 -0.01539 -0.00536 -0.00701 0.02965 -0.01396 -185.95658 -265.59404 176.45687 0.00065 0.00000 0.00000 0.00000 - C 4.41894 0.91545 0.88386 0.00966 -0.01580 -0.00052 -121.62103 172.51874 -340.86001 0.00199 0.00000 0.00000 0.00000 -16 -time= 420.000 (fs) Energy= -92.35024 (Hartree) Temperature= 384.330 (Given Temp.= 693.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05107 3.54604 3.59066 -0.01204 -0.00613 -0.01222 478.85950 -16.23410 -454.98138 0.00353 0.00000 0.00000 0.00000 - C 0.87511 4.44979 4.47589 0.04789 0.00205 -0.02355 727.02355 193.27079 1282.37891 0.00250 0.00000 0.00000 0.00000 - C 0.00348 1.74664 1.78400 0.01540 0.03035 0.01580 482.72691 270.21918 -218.12143 0.00345 0.00000 0.00000 0.00000 - C 0.93023 2.66484 2.65537 -0.00496 -0.01942 0.02410 422.35323 -893.74104 -60.64436 -0.00416 0.00000 0.00000 0.00000 - C 1.82796 -0.01732 1.77682 -0.03408 0.00065 0.00811 423.25321 470.39224 -315.04575 -0.00102 0.00000 0.00000 0.00000 - C 2.70809 0.82788 2.69384 -0.02116 0.02701 0.00279 435.87247 451.97604 587.13606 0.00250 0.00000 0.00000 0.00000 - C 1.81713 1.75846 3.59699 -0.00016 0.01118 -0.02853 336.63960 -493.09281 -847.01545 -0.00373 0.00000 0.00000 0.00000 - C 2.72793 2.66645 4.46541 -0.02548 -0.02068 -0.00652 -692.18908 -176.87001 -388.72050 -0.00112 0.00000 0.00000 0.00000 - C 1.74297 1.82903 -0.02934 -0.00092 -0.01232 0.01818 -624.89417 455.04665 -513.87560 -0.00417 0.00000 0.00000 0.00000 - C 2.64540 2.72116 0.90090 -0.01612 -0.02183 -0.03017 -234.40217 -667.55598 381.30306 -0.00064 0.00000 0.00000 0.00000 - C 1.75375 3.58807 1.76924 0.01071 0.01597 0.01229 -1103.04530 398.88373 -439.55980 0.00311 0.00000 0.00000 0.00000 - C 2.66648 4.47399 2.67066 -0.02160 -0.01633 0.00841 847.19945 -389.16952 846.02060 -0.00138 0.00000 0.00000 0.00000 - C 3.47242 1.77302 1.74760 0.03351 0.00366 0.02270 -772.50323 195.67094 172.14824 -0.00417 0.00000 0.00000 0.00000 - C 4.39289 2.67226 2.62573 0.02886 -0.00788 0.00035 -426.16531 238.12255 196.13014 0.00238 0.00000 0.00000 0.00000 - C 3.56700 -0.01685 -0.00415 -0.00591 0.02930 -0.01220 -217.72951 -146.08406 120.91008 0.00189 0.00000 0.00000 0.00000 - C 4.41811 0.91654 0.88038 0.00546 -0.01530 0.00032 -82.99914 109.16541 -348.06283 0.00102 0.00000 0.00000 0.00000 -16 -time= 421.000 (fs) Energy= -92.35006 (Hartree) Temperature= 404.970 (Given Temp.= 692.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05544 3.54562 3.58553 -0.01004 -0.01008 0.00259 436.59415 -42.13886 -513.26335 0.00174 0.00000 0.00000 0.00000 - C 0.88449 4.45184 4.48794 0.03989 0.00241 -0.03933 938.59024 204.86655 1205.11141 0.00301 0.00000 0.00000 0.00000 - C 0.00903 1.75065 1.78245 0.01066 0.02278 0.02248 554.92957 401.05258 -155.76023 0.00336 0.00000 0.00000 0.00000 - C 0.93431 2.65495 2.65576 -0.00943 -0.00730 0.01662 408.71120 -989.30429 38.86745 -0.00340 0.00000 0.00000 0.00000 - C 1.83084 -0.01252 1.77396 -0.03486 -0.00251 0.01610 288.23517 480.68955 -286.31762 -0.00174 0.00000 0.00000 0.00000 - C 2.71164 0.83360 2.69993 -0.02060 0.02017 -0.00660 354.89895 571.84552 608.33898 0.00339 0.00000 0.00000 0.00000 - C 1.82055 1.75392 3.58719 -0.00366 0.01184 -0.01941 341.59183 -454.56537 -979.66733 -0.00383 0.00000 0.00000 0.00000 - C 2.71983 2.66379 4.46119 -0.01764 -0.01785 -0.00629 -809.48693 -266.02508 -422.17800 -0.00207 0.00000 0.00000 0.00000 - C 1.73658 1.83314 -0.03381 0.00852 -0.01882 0.02755 -638.74598 411.02357 -446.41863 -0.00366 0.00000 0.00000 0.00000 - C 2.64235 2.71346 0.90352 -0.02025 -0.00855 -0.03756 -305.22816 -769.47255 261.77557 0.00161 0.00000 0.00000 0.00000 - C 1.74299 3.59279 1.76529 0.02392 0.00678 0.01825 -1076.15552 471.84015 -395.43731 0.00328 0.00000 0.00000 0.00000 - C 2.67419 4.46935 2.67961 -0.03084 -0.00842 -0.00320 771.10517 -463.61826 894.85017 -0.00157 0.00000 0.00000 0.00000 - C 3.46597 1.77516 1.75029 0.03960 0.00199 0.02242 -645.21144 214.01662 269.58743 -0.00497 0.00000 0.00000 0.00000 - C 4.38976 2.67435 2.62773 0.02787 -0.00538 -0.00508 -312.65941 209.07867 200.80233 0.00182 0.00000 0.00000 0.00000 - C 3.56454 -0.01711 -0.00343 -0.00483 0.02674 -0.00965 -245.75452 -26.39637 72.07127 0.00305 0.00000 0.00000 0.00000 - C 4.41749 0.91701 0.87686 0.00132 -0.01374 0.00100 -61.41431 47.10756 -352.36215 -0.00003 0.00000 0.00000 0.00000 -16 -time= 422.000 (fs) Energy= -92.34830 (Hartree) Temperature= 406.319 (Given Temp.= 692.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05946 3.54477 3.58041 -0.00835 -0.01357 0.01618 402.51278 -84.93836 -511.48951 -0.00001 0.00000 0.00000 0.00000 - C 0.89571 4.45402 4.49856 0.02937 0.00328 -0.05273 1121.66572 218.52871 1062.39926 0.00333 0.00000 0.00000 0.00000 - C 0.01512 1.75568 1.78180 0.00574 0.01358 0.02745 609.31290 503.15493 -64.71149 0.00350 0.00000 0.00000 0.00000 - C 0.93808 2.64458 2.65685 -0.01366 0.00614 0.00867 376.70948 -1037.23527 108.89910 -0.00269 0.00000 0.00000 0.00000 - C 1.83232 -0.00773 1.77172 -0.03370 -0.00610 0.02301 148.02124 478.68549 -224.18324 -0.00229 0.00000 0.00000 0.00000 - C 2.71439 0.84026 2.70584 -0.01889 0.01248 -0.01602 275.35772 666.05109 591.59890 0.00422 0.00000 0.00000 0.00000 - C 1.82387 1.74978 3.57641 -0.00777 0.01185 -0.00895 332.43972 -413.23554 -1077.92617 -0.00390 0.00000 0.00000 0.00000 - C 2.71086 2.66034 4.45663 -0.00908 -0.01349 -0.00555 -897.27079 -345.21144 -455.85461 -0.00314 0.00000 0.00000 0.00000 - C 1.73044 1.83654 -0.03720 0.01796 -0.02518 0.03545 -614.41789 339.79417 -339.35406 -0.00299 0.00000 0.00000 0.00000 - C 2.63840 2.70527 0.90462 -0.02274 0.00472 -0.04245 -394.98520 -818.74773 109.76485 0.00377 0.00000 0.00000 0.00000 - C 1.73303 3.59787 1.76202 0.03575 -0.00361 0.02318 -995.29775 508.43439 -326.26439 0.00333 0.00000 0.00000 0.00000 - C 2.68075 4.46428 2.68858 -0.03844 0.00054 -0.01470 656.18951 -506.96529 897.32835 -0.00159 0.00000 0.00000 0.00000 - C 3.46106 1.77742 1.75397 0.04428 0.00045 0.02063 -491.33368 226.10110 367.88335 -0.00563 0.00000 0.00000 0.00000 - C 4.38774 2.67626 2.62957 0.02572 -0.00219 -0.00945 -201.84243 190.31506 183.19193 0.00105 0.00000 0.00000 0.00000 - C 3.56184 -0.01627 -0.00310 -0.00385 0.02219 -0.00664 -270.17267 84.65461 33.12252 0.00421 0.00000 0.00000 0.00000 - C 4.41692 0.91692 0.87331 -0.00242 -0.01129 0.00168 -56.88867 -9.38590 -354.40476 -0.00117 0.00000 0.00000 0.00000 -16 -time= 423.000 (fs) Energy= -92.34526 (Hartree) Temperature= 389.006 (Given Temp.= 692.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06322 3.54334 3.57588 -0.00722 -0.01622 0.02756 375.37505 -143.16273 -453.64206 -0.00177 0.00000 0.00000 0.00000 - C 0.90837 4.45639 4.50719 0.01681 0.00449 -0.06280 1265.70916 236.45022 862.65060 0.00348 0.00000 0.00000 0.00000 - C 0.02157 1.76138 1.78229 0.00075 0.00336 0.03001 644.91444 569.49319 48.68545 0.00386 0.00000 0.00000 0.00000 - C 0.94135 2.63426 2.65832 -0.01734 0.02001 0.00111 326.89260 -1031.35752 147.23665 -0.00198 0.00000 0.00000 0.00000 - C 1.83242 -0.00310 1.77039 -0.03074 -0.00996 0.02823 10.18949 462.41125 -132.37005 -0.00261 0.00000 0.00000 0.00000 - C 2.71641 0.84757 2.71120 -0.01589 0.00410 -0.02473 201.80384 730.89538 536.07389 0.00507 0.00000 0.00000 0.00000 - C 1.82693 1.74607 3.56505 -0.01234 0.01141 0.00231 306.38390 -371.61544 -1135.78808 -0.00390 0.00000 0.00000 0.00000 - C 2.70134 2.65626 4.45176 -0.00018 -0.00803 -0.00390 -952.27629 -408.07506 -487.67613 -0.00436 0.00000 0.00000 0.00000 - C 1.72492 1.83895 -0.03918 0.02676 -0.03089 0.04117 -551.14706 241.23655 -197.78090 -0.00212 0.00000 0.00000 0.00000 - C 2.63343 2.69713 0.90396 -0.02307 0.01697 -0.04425 -497.44543 -814.61111 -65.27957 0.00562 0.00000 0.00000 0.00000 - C 1.72438 3.60290 1.75967 0.04546 -0.01417 0.02659 -865.06352 503.13583 -235.69380 0.00327 0.00000 0.00000 0.00000 - C 2.68583 4.45914 2.69712 -0.04417 0.00982 -0.02538 508.30054 -514.32269 853.18052 -0.00150 0.00000 0.00000 0.00000 - C 3.45790 1.77974 1.75858 0.04708 -0.00065 0.01706 -315.88859 232.33855 461.10006 -0.00613 0.00000 0.00000 0.00000 - C 4.38676 2.67811 2.63104 0.02275 0.00138 -0.01227 -98.30590 184.86642 147.31006 0.00008 0.00000 0.00000 0.00000 - C 3.55892 -0.01448 -0.00303 -0.00296 0.01617 -0.00353 -291.37589 178.95059 6.10322 0.00541 0.00000 0.00000 0.00000 - C 4.41624 0.91635 0.86977 -0.00549 -0.00831 0.00260 -68.06635 -56.63342 -354.10985 -0.00241 0.00000 0.00000 0.00000 -16 -time= 424.000 (fs) Energy= -92.34155 (Hartree) Temperature= 358.692 (Given Temp.= 691.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06674 3.54120 3.57240 -0.00697 -0.01761 0.03599 352.89363 -213.72900 -347.79565 -0.00356 0.00000 0.00000 0.00000 - C 0.92199 4.45899 4.51337 0.00295 0.00564 -0.06888 1361.95696 260.21830 618.15731 0.00344 0.00000 0.00000 0.00000 - C 0.02818 1.76733 1.78404 -0.00429 -0.00706 0.02966 661.25987 595.37853 175.11696 0.00438 0.00000 0.00000 0.00000 - C 0.94396 2.62458 2.65987 -0.02010 0.03341 -0.00531 261.15720 -968.89548 154.97747 -0.00122 0.00000 0.00000 0.00000 - C 1.83124 0.00120 1.77022 -0.02618 -0.01379 0.03136 -118.04841 430.48281 -17.10610 -0.00269 0.00000 0.00000 0.00000 - C 2.71781 0.85520 2.71564 -0.01177 -0.00472 -0.03195 139.51252 763.22034 443.88653 0.00603 0.00000 0.00000 0.00000 - C 1.82955 1.74275 3.55356 -0.01713 0.01071 0.01364 261.09462 -331.48989 -1149.48814 -0.00378 0.00000 0.00000 0.00000 - C 2.69161 2.65176 4.44662 0.00854 -0.00196 -0.00115 -972.70734 -449.88655 -513.96980 -0.00564 0.00000 0.00000 0.00000 - C 1.72042 1.84013 -0.03948 0.03411 -0.03534 0.04395 -450.79286 117.30871 -29.82915 -0.00101 0.00000 0.00000 0.00000 - C 2.62739 2.68953 0.90145 -0.02074 0.02737 -0.04253 -604.12338 -760.36641 -251.40925 0.00698 0.00000 0.00000 0.00000 - C 1.71745 3.60745 1.75837 0.05250 -0.02384 0.02814 -693.06532 454.45355 -129.43092 0.00309 0.00000 0.00000 0.00000 - C 2.68918 4.45430 2.70476 -0.04771 0.01862 -0.03454 334.21314 -483.74412 764.79177 -0.00139 0.00000 0.00000 0.00000 - C 3.45664 1.78209 1.76400 0.04777 -0.00103 0.01152 -125.77562 234.52908 541.90691 -0.00649 0.00000 0.00000 0.00000 - C 4.38671 2.68005 2.63203 0.01940 0.00476 -0.01325 -5.34037 194.55257 99.14770 -0.00103 0.00000 0.00000 0.00000 - C 3.55583 -0.01197 -0.00312 -0.00237 0.00921 -0.00070 -309.78708 250.33297 -8.47839 0.00660 0.00000 0.00000 0.00000 - C 4.41532 0.91543 0.86627 -0.00760 -0.00514 0.00407 -92.44757 -92.36541 -350.47725 -0.00371 0.00000 0.00000 0.00000 -16 -time= 425.000 (fs) Energy= -92.33793 (Hartree) Temperature= 324.265 (Given Temp.= 691.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07006 3.53828 3.57035 -0.00768 -0.01739 0.04096 331.49909 -291.91390 -205.08689 -0.00545 0.00000 0.00000 0.00000 - C 0.93603 4.46189 4.51681 -0.01132 0.00611 -0.07060 1404.47162 289.77780 343.93651 0.00329 0.00000 0.00000 0.00000 - C 0.03476 1.77313 1.78707 -0.00943 -0.01678 0.02628 657.91557 579.31650 302.99316 0.00490 0.00000 0.00000 0.00000 - C 0.94579 2.61607 2.66123 -0.02165 0.04546 -0.00995 182.81909 -850.55508 136.22318 -0.00041 0.00000 0.00000 0.00000 - C 1.82894 0.00503 1.77136 -0.02035 -0.01723 0.03199 -230.20870 382.58531 113.59683 -0.00261 0.00000 0.00000 0.00000 - C 2.71874 0.86281 2.71884 -0.00676 -0.01370 -0.03723 93.28737 760.67660 320.18194 0.00714 0.00000 0.00000 0.00000 - C 1.83150 1.73981 3.54238 -0.02176 0.00998 0.02424 195.18495 -293.88256 -1118.02996 -0.00348 0.00000 0.00000 0.00000 - C 2.68202 2.64708 4.44132 0.01658 0.00417 0.00279 -958.74708 -467.86576 -530.19541 -0.00683 0.00000 0.00000 0.00000 - C 1.71723 1.83985 -0.03795 0.03947 -0.03794 0.04319 -318.34167 -27.61092 153.22115 0.00028 0.00000 0.00000 0.00000 - C 2.62034 2.68290 0.89710 -0.01560 0.03531 -0.03720 -704.36688 -662.64779 -434.80183 0.00777 0.00000 0.00000 0.00000 - C 1.71256 3.61110 1.75823 0.05641 -0.03171 0.02750 -489.09269 365.09897 -14.68874 0.00281 0.00000 0.00000 0.00000 - C 2.69060 4.45013 2.71114 -0.04882 0.02611 -0.04163 142.10069 -416.45663 637.39309 -0.00124 0.00000 0.00000 0.00000 - C 3.45735 1.78444 1.77002 0.04626 -0.00066 0.00412 71.00817 235.63383 602.12782 -0.00670 0.00000 0.00000 0.00000 - C 4.38746 2.68224 2.63249 0.01605 0.00755 -0.01211 75.54730 218.95899 45.96500 -0.00219 0.00000 0.00000 0.00000 - C 3.55256 -0.00903 -0.00323 -0.00221 0.00213 0.00149 -326.68800 294.59384 -11.59300 0.00772 0.00000 0.00000 0.00000 - C 4.41405 0.91427 0.86286 -0.00853 -0.00214 0.00626 -126.38882 -115.70918 -341.24285 -0.00499 0.00000 0.00000 0.00000 -16 -time= 426.000 (fs) Energy= -92.33502 (Hartree) Temperature= 295.128 (Given Temp.= 691.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07313 3.53457 3.56996 -0.00925 -0.01544 0.04229 307.17827 -371.48650 -38.65298 -0.00753 0.00000 0.00000 0.00000 - C 0.94994 4.46511 4.51738 -0.02516 0.00533 -0.06770 1390.70071 322.49198 56.78596 0.00315 0.00000 0.00000 0.00000 - C 0.04110 1.77836 1.79127 -0.01469 -0.02508 0.01996 634.11131 523.21061 420.19799 0.00525 0.00000 0.00000 0.00000 - C 0.94675 2.60926 2.66221 -0.02184 0.05528 -0.01244 96.43095 -680.57876 97.85139 0.00046 0.00000 0.00000 0.00000 - C 1.82573 0.00823 1.77386 -0.01371 -0.01979 0.02997 -321.04792 319.89562 250.13822 -0.00239 0.00000 0.00000 0.00000 - C 2.71941 0.87003 2.72056 -0.00138 -0.02237 -0.04013 67.06423 721.83458 172.05593 0.00834 0.00000 0.00000 0.00000 - C 1.83258 1.73722 3.53194 -0.02598 0.00937 0.03343 108.65403 -259.01243 -1043.50574 -0.00295 0.00000 0.00000 0.00000 - C 2.67290 2.64246 4.43600 0.02372 0.00989 0.00776 -912.57871 -461.45163 -531.29299 -0.00779 0.00000 0.00000 0.00000 - C 1.71562 1.83798 -0.03457 0.04237 -0.03834 0.03855 -161.03149 -186.84753 337.59204 0.00167 0.00000 0.00000 0.00000 - C 2.61248 2.67759 0.89109 -0.00774 0.04050 -0.02838 -786.73663 -530.63009 -600.94425 0.00800 0.00000 0.00000 0.00000 - C 1.70991 3.61351 1.75923 0.05695 -0.03708 0.02463 -264.99845 241.36636 99.98220 0.00246 0.00000 0.00000 0.00000 - C 2.69001 4.44696 2.71592 -0.04728 0.03162 -0.04621 -58.91777 -317.02246 478.48757 -0.00113 0.00000 0.00000 0.00000 - C 3.46001 1.78683 1.77636 0.04258 0.00028 -0.00484 266.08649 238.70828 633.82458 -0.00670 0.00000 0.00000 0.00000 - C 4.38890 2.68480 2.63245 0.01295 0.00930 -0.00881 144.32712 256.00305 -3.60347 -0.00337 0.00000 0.00000 0.00000 - C 3.54912 -0.00592 -0.00329 -0.00253 -0.00443 0.00280 -343.95352 310.76769 -5.64966 0.00871 0.00000 0.00000 0.00000 - C 4.41240 0.91300 0.85962 -0.00820 0.00040 0.00928 -165.28863 -127.24879 -323.26677 -0.00617 0.00000 0.00000 0.00000 -16 -time= 427.000 (fs) Energy= -92.33317 (Hartree) Temperature= 278.239 (Given Temp.= 690.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07589 3.53011 3.57133 -0.01158 -0.01157 0.04010 276.21528 -445.63694 137.41918 -0.00982 0.00000 0.00000 0.00000 - C 0.96315 4.46865 4.51513 -0.03779 0.00275 -0.06021 1321.21786 353.31550 -225.31552 0.00300 0.00000 0.00000 0.00000 - C 0.04699 1.78268 1.79642 -0.02009 -0.03138 0.01114 588.84140 431.89795 514.67033 0.00529 0.00000 0.00000 0.00000 - C 0.94683 2.60460 2.66269 -0.02057 0.06209 -0.01258 7.26555 -466.57249 48.25037 0.00144 0.00000 0.00000 0.00000 - C 1.82186 0.01068 1.77768 -0.00657 -0.02116 0.02529 -387.00741 245.48359 382.11501 -0.00198 0.00000 0.00000 0.00000 - C 2.72004 0.87650 2.72065 0.00383 -0.03022 -0.04041 62.81822 647.04891 8.40535 0.00956 0.00000 0.00000 0.00000 - C 1.83261 1.73496 3.52264 -0.02924 0.00896 0.04058 2.45583 -226.36543 -930.64858 -0.00223 0.00000 0.00000 0.00000 - C 2.66452 2.63815 4.43088 0.02952 0.01472 0.01348 -837.16406 -431.87579 -512.64045 -0.00845 0.00000 0.00000 0.00000 - C 1.71574 1.83446 -0.02949 0.04263 -0.03620 0.02997 12.03671 -352.13348 507.75756 0.00322 0.00000 0.00000 0.00000 - C 2.60408 2.67385 0.88374 0.00240 0.04286 -0.01661 -839.80633 -374.65128 -735.46618 0.00766 0.00000 0.00000 0.00000 - C 1.70957 3.61444 1.76128 0.05411 -0.03956 0.01963 -33.56368 92.49175 205.69957 0.00211 0.00000 0.00000 0.00000 - C 2.68742 4.44504 2.71890 -0.04306 0.03463 -0.04802 -258.68164 -192.68552 297.34743 -0.00111 0.00000 0.00000 0.00000 - C 3.46452 1.78929 1.78266 0.03718 0.00159 -0.01475 451.12817 246.24441 629.97346 -0.00643 0.00000 0.00000 0.00000 - C 4.39093 2.68782 2.63205 0.01022 0.00966 -0.00362 202.09402 301.73117 -40.61339 -0.00458 0.00000 0.00000 0.00000 - C 3.54548 -0.00291 -0.00323 -0.00338 -0.00983 0.00308 -363.70671 300.43526 5.87315 0.00953 0.00000 0.00000 0.00000 - C 4.41036 0.91171 0.85670 -0.00661 0.00228 0.01304 -204.14322 -128.72761 -292.82729 -0.00721 0.00000 0.00000 0.00000 -16 -time= 428.000 (fs) Energy= -92.33235 (Hartree) Temperature= 276.293 (Given Temp.= 690.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07825 3.52505 3.57443 -0.01425 -0.00596 0.03471 235.14542 -506.51571 309.35953 -0.01229 0.00000 0.00000 0.00000 - C 0.97515 4.47239 4.51028 -0.04873 -0.00194 -0.04838 1199.48745 374.84018 -484.05979 0.00286 0.00000 0.00000 0.00000 - C 0.05220 1.78580 1.80217 -0.02540 -0.03514 0.00050 520.84719 312.54093 575.74973 0.00495 0.00000 0.00000 0.00000 - C 0.94603 2.60241 2.66266 -0.01799 0.06535 -0.01054 -79.04081 -219.22894 -3.19045 0.00257 0.00000 0.00000 0.00000 - C 1.81760 0.01232 1.78267 0.00060 -0.02101 0.01814 -425.64089 163.75334 498.81948 -0.00134 0.00000 0.00000 0.00000 - C 2.72084 0.88188 2.71904 0.00819 -0.03667 -0.03808 80.36056 538.58022 -160.80290 0.01070 0.00000 0.00000 0.00000 - C 1.83140 1.73301 3.51477 -0.03117 0.00869 0.04528 -120.33713 -195.05421 -786.59881 -0.00145 0.00000 0.00000 0.00000 - C 2.65715 2.63432 4.42617 0.03386 0.01827 0.01958 -737.09245 -382.17109 -470.48655 -0.00878 0.00000 0.00000 0.00000 - C 1.71765 1.82933 -0.02302 0.04031 -0.03137 0.01783 190.83394 -513.65421 647.56739 0.00492 0.00000 0.00000 0.00000 - C 2.59554 2.67179 0.87548 0.01425 0.04258 -0.00266 -853.49449 -205.33350 -825.71064 0.00686 0.00000 0.00000 0.00000 - C 1.71150 3.61373 1.76422 0.04808 -0.03904 0.01285 192.09009 -70.65938 293.70699 0.00178 0.00000 0.00000 0.00000 - C 2.68295 4.44451 2.71994 -0.03623 0.03488 -0.04700 -446.72560 -52.79419 104.31594 -0.00128 0.00000 0.00000 0.00000 - C 3.47072 1.79189 1.78852 0.03043 0.00289 -0.02482 619.38120 259.90458 585.73263 -0.00581 0.00000 0.00000 0.00000 - C 4.39343 2.69133 2.63148 0.00785 0.00857 0.00297 250.32403 350.75494 -56.93713 -0.00579 0.00000 0.00000 0.00000 - C 3.54160 -0.00024 -0.00304 -0.00476 -0.01361 0.00239 -388.30480 267.71650 18.92359 0.01015 0.00000 0.00000 0.00000 - C 4.40798 0.91048 0.85423 -0.00392 0.00344 0.01726 -237.83371 -122.67946 -246.38899 -0.00807 0.00000 0.00000 0.00000 -16 -time= 429.000 (fs) Energy= -92.33220 (Hartree) Temperature= 287.324 (Given Temp.= 690.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08007 3.51958 3.57907 -0.01702 0.00119 0.02661 182.10002 -546.69824 464.31745 -0.01481 0.00000 0.00000 0.00000 - C 0.98545 4.47617 4.50327 -0.05765 -0.00874 -0.03283 1030.69872 377.97864 -701.64649 0.00278 0.00000 0.00000 0.00000 - C 0.05650 1.78755 1.80812 -0.03037 -0.03613 -0.01118 429.59342 174.46748 595.10863 0.00423 0.00000 0.00000 0.00000 - C 0.94446 2.60289 2.66218 -0.01445 0.06469 -0.00665 -157.18696 48.45443 -47.52806 0.00385 0.00000 0.00000 0.00000 - C 1.81324 0.01312 1.78857 0.00767 -0.01940 0.00892 -436.18435 80.49694 589.92432 -0.00048 0.00000 0.00000 0.00000 - C 2.72201 0.88589 2.71579 0.01119 -0.04120 -0.03323 116.84698 400.87353 -325.42706 0.01164 0.00000 0.00000 0.00000 - C 1.82885 1.73137 3.50857 -0.03138 0.00867 0.04736 -255.06898 -164.40240 -620.20966 -0.00068 0.00000 0.00000 0.00000 - C 2.65098 2.63115 4.42215 0.03651 0.02034 0.02552 -617.43198 -316.97132 -402.46039 -0.00882 0.00000 0.00000 0.00000 - C 1.72131 1.82272 -0.01560 0.03573 -0.02392 0.00299 365.43809 -660.71787 741.84131 0.00672 0.00000 0.00000 0.00000 - C 2.58735 2.67146 0.86686 0.02700 0.03981 0.01239 -819.60424 -32.79799 -861.67922 0.00577 0.00000 0.00000 0.00000 - C 1.71549 3.61136 1.76778 0.03934 -0.03560 0.00489 399.32473 -236.58517 356.44192 0.00150 0.00000 0.00000 0.00000 - C 2.67683 4.44543 2.71904 -0.02713 0.03233 -0.04342 -612.47794 92.01964 -89.81541 -0.00164 0.00000 0.00000 0.00000 - C 3.47837 1.79469 1.79351 0.02289 0.00384 -0.03424 765.37900 279.86475 499.13959 -0.00487 0.00000 0.00000 0.00000 - C 4.39633 2.69530 2.63102 0.00570 0.00606 0.01033 290.49494 397.27205 -46.16803 -0.00697 0.00000 0.00000 0.00000 - C 3.53740 0.00195 -0.00275 -0.00637 -0.01559 0.00097 -420.21912 218.65553 29.51469 0.01049 0.00000 0.00000 0.00000 - C 4.40536 0.90937 0.85242 -0.00043 0.00388 0.02152 -261.70232 -111.91001 -181.35361 -0.00868 0.00000 0.00000 0.00000 -16 -time= 430.000 (fs) Energy= -92.33223 (Hartree) Temperature= 306.023 (Given Temp.= 689.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08123 3.51399 3.58498 -0.01947 0.00949 0.01641 116.10881 -559.23953 590.98057 -0.01717 0.00000 0.00000 0.00000 - C 0.99366 4.47971 4.49465 -0.06438 -0.01723 -0.01466 821.18299 353.29949 -862.01540 0.00269 0.00000 0.00000 0.00000 - C 0.05965 1.78783 1.81380 -0.03454 -0.03422 -0.02289 315.44844 28.22849 567.20942 0.00316 0.00000 0.00000 0.00000 - C 0.94223 2.60611 2.66141 -0.01045 0.05992 -0.00149 -223.22805 321.68076 -76.96949 0.00528 0.00000 0.00000 0.00000 - C 1.80906 0.01314 1.79503 0.01435 -0.01646 -0.00164 -418.23646 1.52360 646.27022 0.00052 0.00000 0.00000 0.00000 - C 2.72368 0.88830 2.71103 0.01256 -0.04337 -0.02625 167.25751 240.56969 -475.42664 0.01225 0.00000 0.00000 0.00000 - C 1.82490 1.73003 3.50416 -0.02962 0.00876 0.04691 -395.38994 -133.31204 -441.10663 -0.00001 0.00000 0.00000 0.00000 - C 2.64614 2.62874 4.41907 0.03742 0.02079 0.03084 -484.12989 -241.72070 -308.12380 -0.00852 0.00000 0.00000 0.00000 - C 1.72657 1.81489 -0.00782 0.02938 -0.01414 -0.01329 526.92383 -782.39688 778.16376 0.00851 0.00000 0.00000 0.00000 - C 2.58002 2.67280 0.85849 0.03973 0.03481 0.02735 -732.75147 133.30714 -837.21366 0.00449 0.00000 0.00000 0.00000 - C 1.72126 3.60743 1.77167 0.02846 -0.02955 -0.00360 577.02922 -393.76259 388.42446 0.00119 0.00000 0.00000 0.00000 - C 2.66937 4.44774 2.71629 -0.01619 0.02718 -0.03767 -746.35985 230.69125 -275.05815 -0.00214 0.00000 0.00000 0.00000 - C 3.48723 1.79774 1.79722 0.01497 0.00419 -0.04209 885.70785 304.88464 371.30821 -0.00366 0.00000 0.00000 0.00000 - C 4.39957 2.69965 2.63097 0.00362 0.00227 0.01767 323.40580 435.39956 -4.24474 -0.00803 0.00000 0.00000 0.00000 - C 3.53279 0.00355 -0.00240 -0.00788 -0.01569 -0.00081 -460.76792 160.11816 34.56264 0.01043 0.00000 0.00000 0.00000 - C 4.40264 0.90837 0.85145 0.00346 0.00365 0.02515 -272.20089 -99.27104 -96.76076 -0.00898 0.00000 0.00000 0.00000 -16 -time= 431.000 (fs) Energy= -92.33202 (Hartree) Temperature= 326.421 (Given Temp.= 689.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08161 3.50860 3.59178 -0.02133 0.01851 0.00485 37.81374 -538.41865 680.04228 -0.01907 0.00000 0.00000 0.00000 - C 0.99944 4.48263 4.48512 -0.06891 -0.02661 0.00472 577.95086 292.73835 -952.85114 0.00256 0.00000 0.00000 0.00000 - C 0.06146 1.78668 1.81870 -0.03759 -0.02954 -0.03366 180.55950 -114.80033 490.22656 0.00181 0.00000 0.00000 0.00000 - C 0.93948 2.61195 2.66056 -0.00658 0.05129 0.00419 -275.09879 584.42432 -85.84628 0.00681 0.00000 0.00000 0.00000 - C 1.80533 0.01246 1.80164 0.02039 -0.01259 -0.01277 -372.46272 -67.74262 661.29962 0.00154 0.00000 0.00000 0.00000 - C 2.72594 0.88896 2.70501 0.01205 -0.04298 -0.01769 225.34984 66.28414 -601.92022 0.01244 0.00000 0.00000 0.00000 - C 1.81956 1.72902 3.50157 -0.02581 0.00898 0.04430 -533.69324 -101.11038 -258.81401 0.00051 0.00000 0.00000 0.00000 - C 2.64270 2.62711 4.41718 0.03660 0.01965 0.03507 -343.57140 -162.59642 -188.86584 -0.00785 0.00000 0.00000 0.00000 - C 1.73325 1.80621 -0.00033 0.02173 -0.00249 -0.02932 667.96018 -868.50657 748.67882 0.01016 0.00000 0.00000 0.00000 - C 2.57411 2.67564 0.85099 0.05155 0.02769 0.04106 -590.92978 284.09356 -750.57628 0.00313 0.00000 0.00000 0.00000 - C 1.72842 3.60211 1.77553 0.01614 -0.02136 -0.01186 715.86978 -531.47531 386.47256 0.00083 0.00000 0.00000 0.00000 - C 2.66097 4.45126 2.71186 -0.00416 0.01985 -0.03045 -840.10574 352.69731 -442.76274 -0.00266 0.00000 0.00000 0.00000 - C 3.49701 1.80107 1.79929 0.00717 0.00385 -0.04771 978.32131 332.75186 206.93995 -0.00229 0.00000 0.00000 0.00000 - C 4.40306 2.70425 2.63167 0.00156 -0.00249 0.02425 349.20512 459.58857 69.91248 -0.00886 0.00000 0.00000 0.00000 - C 3.52769 0.00454 -0.00208 -0.00894 -0.01408 -0.00258 -509.91001 99.48171 32.33780 0.00993 0.00000 0.00000 0.00000 - C 4.39997 0.90750 0.85151 0.00736 0.00285 0.02765 -267.25864 -87.40953 5.72643 -0.00897 0.00000 0.00000 0.00000 -16 -time= 432.000 (fs) Energy= -92.33142 (Hartree) Temperature= 344.683 (Given Temp.= 689.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08110 3.50380 3.59903 -0.02242 0.02773 -0.00737 -50.93311 -479.90353 724.74650 -0.02024 0.00000 0.00000 0.00000 - C 1.00253 4.48454 4.47545 -0.07097 -0.03583 0.02349 308.29217 191.05764 -967.04028 0.00229 0.00000 0.00000 0.00000 - C 0.06174 1.78425 1.82236 -0.03912 -0.02243 -0.04262 28.48214 -243.34449 366.05685 0.00033 0.00000 0.00000 0.00000 - C 0.93635 2.62016 2.65984 -0.00335 0.03911 0.00973 -312.93552 821.00719 -71.28188 0.00831 0.00000 0.00000 0.00000 - C 1.80233 0.01123 1.80795 0.02548 -0.00838 -0.02343 -300.27185 -123.27531 631.15985 0.00250 0.00000 0.00000 0.00000 - C 2.72877 0.88784 2.69803 0.00998 -0.03994 -0.00824 283.77040 -112.34687 -697.87326 0.01208 0.00000 0.00000 0.00000 - C 1.81295 1.72835 3.50075 -0.02013 0.00933 0.04003 -661.67861 -67.05177 -81.62372 0.00087 0.00000 0.00000 0.00000 - C 2.64068 2.62625 4.41670 0.03409 0.01708 0.03779 -202.14712 -85.84928 -48.04434 -0.00677 0.00000 0.00000 0.00000 - C 1.74108 1.79711 0.00619 0.01317 0.01027 -0.04338 782.95349 -910.14336 651.99854 0.01150 0.00000 0.00000 0.00000 - C 2.57016 2.67975 0.84494 0.06170 0.01869 0.05236 -395.41557 410.64578 -604.60131 0.00175 0.00000 0.00000 0.00000 - C 1.73651 3.59571 1.77904 0.00328 -0.01154 -0.01913 809.04336 -640.50862 350.33629 0.00039 0.00000 0.00000 0.00000 - C 2.65209 4.45575 2.70600 0.00830 0.01083 -0.02250 -887.95815 448.68952 -586.72958 -0.00308 0.00000 0.00000 0.00000 - C 3.50744 1.80467 1.79943 -0.00028 0.00289 -0.05042 1043.13388 360.67990 13.54259 -0.00079 0.00000 0.00000 0.00000 - C 4.40674 2.70890 2.63342 -0.00046 -0.00788 0.02931 367.90405 465.37183 174.44313 -0.00944 0.00000 0.00000 0.00000 - C 3.52203 0.00498 -0.00185 -0.00910 -0.01109 -0.00390 -566.06863 43.65917 22.62610 0.00898 0.00000 0.00000 0.00000 - C 4.39751 0.90671 0.85273 0.01091 0.00151 0.02846 -246.17093 -78.68780 122.28452 -0.00868 0.00000 0.00000 0.00000 -16 -time= 433.000 (fs) Energy= -92.33065 (Hartree) Temperature= 361.081 (Given Temp.= 688.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07962 3.49999 3.60624 -0.02266 0.03667 -0.01948 -147.56907 -381.18281 720.77618 -0.02040 0.00000 0.00000 0.00000 - C 1.00273 4.48502 4.46641 -0.07040 -0.04357 0.03987 20.61409 47.22498 -904.37324 0.00180 0.00000 0.00000 0.00000 - C 0.06039 1.78078 1.82436 -0.03888 -0.01346 -0.04902 -135.52055 -347.01902 200.20752 -0.00115 0.00000 0.00000 0.00000 - C 0.93296 2.63033 2.65951 -0.00102 0.02420 0.01452 -339.03588 1016.37002 -32.99504 0.00957 0.00000 0.00000 0.00000 - C 1.80029 0.00959 1.81351 0.02926 -0.00444 -0.03266 -204.46286 -163.28903 556.06131 0.00334 0.00000 0.00000 0.00000 - C 2.73214 0.88499 2.69045 0.00649 -0.03446 0.00132 336.12685 -284.84947 -758.74399 0.01110 0.00000 0.00000 0.00000 - C 1.80523 1.72805 3.50159 -0.01290 0.00972 0.03470 -771.50717 -30.37276 83.87652 0.00113 0.00000 0.00000 0.00000 - C 2.64002 2.62608 4.41779 0.03002 0.01339 0.03866 -66.40349 -17.22056 109.29690 -0.00529 0.00000 0.00000 0.00000 - C 1.74976 1.78810 0.01113 0.00394 0.02319 -0.05367 867.43856 -901.05221 493.63608 0.01229 0.00000 0.00000 0.00000 - C 2.56865 2.68479 0.84087 0.06948 0.00810 0.06034 -150.63944 504.63235 -406.74566 0.00046 0.00000 0.00000 0.00000 - C 1.74504 3.58857 1.78187 -0.00940 -0.00064 -0.02481 852.85737 -713.18711 282.84323 -0.00017 0.00000 0.00000 0.00000 - C 2.64322 4.46086 2.69896 0.02028 0.00086 -0.01460 -886.52952 511.02261 -703.51707 -0.00322 0.00000 0.00000 0.00000 - C 3.51825 1.80854 1.79744 -0.00710 0.00147 -0.04978 1080.71746 386.28329 -198.37117 0.00077 0.00000 0.00000 0.00000 - C 4.41053 2.71340 2.63646 -0.00223 -0.01342 0.03231 379.47021 449.53068 304.36443 -0.00972 0.00000 0.00000 0.00000 - C 3.51577 0.00497 -0.00178 -0.00813 -0.00716 -0.00444 -625.85404 -1.52580 7.01307 0.00757 0.00000 0.00000 0.00000 - C 4.39541 0.90596 0.85520 0.01389 -0.00021 0.02715 -209.70251 -75.36516 246.67094 -0.00808 0.00000 0.00000 0.00000 -16 -time= 434.000 (fs) Energy= -92.33015 (Hartree) Temperature= 380.193 (Given Temp.= 688.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07713 3.49758 3.61290 -0.02214 0.04466 -0.03078 -249.03326 -241.58043 666.72935 -0.01941 0.00000 0.00000 0.00000 - C 0.99998 4.48367 4.45869 -0.06688 -0.04861 0.05219 -275.49778 -134.63495 -771.76982 0.00102 0.00000 0.00000 0.00000 - C 0.05734 1.77660 1.82437 -0.03677 -0.00334 -0.05236 -304.85810 -417.38538 1.29226 -0.00245 0.00000 0.00000 0.00000 - C 0.92939 2.64191 2.65978 0.00027 0.00754 0.01810 -356.75678 1158.03575 26.80836 0.01034 0.00000 0.00000 0.00000 - C 1.79939 0.00771 1.81791 0.03136 -0.00128 -0.03953 -89.27679 -188.46831 439.99644 0.00397 0.00000 0.00000 0.00000 - C 2.73590 0.88057 2.68262 0.00204 -0.02675 0.01024 376.43327 -441.28939 -782.92915 0.00951 0.00000 0.00000 0.00000 - C 1.79667 1.72814 3.50392 -0.00465 0.01011 0.02897 -856.20779 9.35174 233.32639 0.00132 0.00000 0.00000 0.00000 - C 2.64059 2.62646 4.42055 0.02461 0.00895 0.03739 57.39454 38.48125 276.42157 -0.00347 0.00000 0.00000 0.00000 - C 1.75894 1.77971 0.01399 -0.00577 0.03523 -0.05889 917.75806 -838.58167 286.56744 0.01231 0.00000 0.00000 0.00000 - C 2.57001 2.69038 0.83919 0.07453 -0.00369 0.06432 136.18807 558.43483 -168.40639 -0.00065 0.00000 0.00000 0.00000 - C 1.75350 3.58114 1.78376 -0.02113 0.01061 -0.02831 846.38823 -743.81445 189.21398 -0.00081 0.00000 0.00000 0.00000 - C 2.63486 4.46621 2.69103 0.03108 -0.00938 -0.00753 -835.84369 534.53962 -792.66188 -0.00297 0.00000 0.00000 0.00000 - C 3.52918 1.81261 1.79328 -0.01297 -0.00025 -0.04551 1092.83927 407.52076 -416.06614 0.00231 0.00000 0.00000 0.00000 - C 4.41438 2.71750 2.64099 -0.00348 -0.01867 0.03280 384.72148 410.48431 452.34861 -0.00961 0.00000 0.00000 0.00000 - C 3.50892 0.00465 -0.00190 -0.00583 -0.00278 -0.00400 -684.73997 -31.84511 -11.52548 0.00579 0.00000 0.00000 0.00000 - C 4.39382 0.90517 0.85890 0.01609 -0.00217 0.02353 -159.50877 -79.24858 370.65446 -0.00720 0.00000 0.00000 0.00000 -16 -time= 435.000 (fs) Energy= -92.33040 (Hartree) Temperature= 409.166 (Given Temp.= 688.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07360 3.49694 3.61854 -0.02091 0.05115 -0.04054 -352.64131 -63.02727 563.79301 -0.01729 0.00000 0.00000 0.00000 - C 0.99429 4.48022 4.45286 -0.06032 -0.05006 0.05933 -568.93604 -345.23170 -583.13372 0.00001 0.00000 0.00000 0.00000 - C 0.05261 1.77212 1.82218 -0.03297 0.00701 -0.05237 -472.43218 -448.47863 -219.69651 -0.00339 0.00000 0.00000 0.00000 - C 0.92569 2.65427 2.66082 0.00068 -0.00969 0.02025 -370.19904 1236.83380 104.09634 0.01042 0.00000 0.00000 0.00000 - C 1.79979 0.00569 1.82082 0.03136 0.00061 -0.04338 39.27819 -201.55914 290.95241 0.00446 0.00000 0.00000 0.00000 - C 2.73990 0.87485 2.67490 -0.00304 -0.01717 0.01777 400.23974 -572.12222 -771.69875 0.00734 0.00000 0.00000 0.00000 - C 1.78756 1.72866 3.50757 0.00409 0.01031 0.02336 -910.70391 52.33947 364.83984 0.00153 0.00000 0.00000 0.00000 - C 2.64223 2.62724 4.42501 0.01813 0.00428 0.03385 163.45333 77.74162 445.21750 -0.00145 0.00000 0.00000 0.00000 - C 1.76824 1.77247 0.01449 -0.01576 0.04530 -0.05834 930.60833 -724.05921 49.60888 0.01138 0.00000 0.00000 0.00000 - C 2.57457 2.69603 0.84015 0.07657 -0.01590 0.06399 456.04198 565.49741 95.93889 -0.00146 0.00000 0.00000 0.00000 - C 1.76142 3.57384 1.78453 -0.03119 0.02145 -0.02937 791.53391 -729.31508 77.29585 -0.00147 0.00000 0.00000 0.00000 - C 2.62747 4.47137 2.68247 0.04001 -0.01909 -0.00175 -738.79780 516.62844 -856.76972 -0.00237 0.00000 0.00000 0.00000 - C 3.54000 1.81684 1.78703 -0.01769 -0.00220 -0.03759 1082.41599 422.96548 -625.12089 0.00381 0.00000 0.00000 0.00000 - C 4.41824 2.72099 2.64707 -0.00401 -0.02316 0.03065 385.58733 348.37220 608.90813 -0.00915 0.00000 0.00000 0.00000 - C 3.50155 0.00420 -0.00219 -0.00224 0.00152 -0.00261 -737.22393 -44.91118 -29.03747 0.00373 0.00000 0.00000 0.00000 - C 4.39283 0.90425 0.86375 0.01744 -0.00417 0.01760 -98.22459 -91.67398 484.80623 -0.00610 0.00000 0.00000 0.00000 -16 -time= 436.000 (fs) Energy= -92.33173 (Hartree) Temperature= 454.802 (Given Temp.= 687.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06905 3.49845 3.62270 -0.01909 0.05532 -0.04812 -455.77239 150.18452 416.11680 -0.01424 0.00000 0.00000 0.00000 - C 0.98581 4.47451 4.44928 -0.05078 -0.04740 0.06085 -847.49612 -571.10560 -357.39421 -0.00114 0.00000 0.00000 0.00000 - C 0.04630 1.76774 1.81767 -0.02760 0.01661 -0.04891 -631.50322 -437.78019 -450.20827 -0.00385 0.00000 0.00000 0.00000 - C 0.92186 2.66675 2.66276 0.00047 -0.02614 0.02078 -382.91128 1247.84022 193.72626 0.00968 0.00000 0.00000 0.00000 - C 1.80152 0.00362 1.82202 0.02903 0.00104 -0.04367 173.25909 -207.48065 119.84055 0.00485 0.00000 0.00000 0.00000 - C 2.74394 0.86817 2.66761 -0.00844 -0.00613 0.02345 404.20066 -668.68905 -729.34259 0.00472 0.00000 0.00000 0.00000 - C 1.77825 1.72964 3.51236 0.01272 0.01017 0.01819 -931.75547 98.02030 478.56325 0.00176 0.00000 0.00000 0.00000 - C 2.64469 2.62823 4.43107 0.01087 -0.00023 0.02791 246.82620 99.01759 606.58223 0.00061 0.00000 0.00000 0.00000 - C 1.77727 1.76684 0.01254 -0.02566 0.05242 -0.05209 903.13012 -563.31015 -194.80363 0.00950 0.00000 0.00000 0.00000 - C 2.58256 2.70125 0.84385 0.07528 -0.02759 0.05929 798.41069 522.06834 369.86948 -0.00181 0.00000 0.00000 0.00000 - C 1.76835 3.56715 1.78409 -0.03903 0.03104 -0.02797 693.09986 -669.46496 -43.66173 -0.00212 0.00000 0.00000 0.00000 - C 2.62146 4.47595 2.67346 0.04638 -0.02746 0.00242 -600.98137 457.68854 -900.37648 -0.00154 0.00000 0.00000 0.00000 - C 3.55053 1.82115 1.77893 -0.02105 -0.00433 -0.02618 1053.15241 431.41774 -810.30202 0.00515 0.00000 0.00000 0.00000 - C 4.42208 2.72364 2.65471 -0.00362 -0.02640 0.02587 384.81429 265.21119 763.63419 -0.00834 0.00000 0.00000 0.00000 - C 3.49377 0.00379 -0.00260 0.00260 0.00532 -0.00032 -777.68333 -40.44049 -41.49946 0.00154 0.00000 0.00000 0.00000 - C 4.39255 0.90312 0.86954 0.01789 -0.00603 0.00952 -28.79016 -113.17735 579.25564 -0.00477 0.00000 0.00000 0.00000 -16 -time= 437.000 (fs) Energy= -92.33406 (Hartree) Temperature= 520.443 (Given Temp.= 687.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06349 3.50235 3.62501 -0.01675 0.05652 -0.05293 -556.06942 390.29296 230.54635 -0.01060 0.00000 0.00000 0.00000 - C 0.97483 4.46655 4.44812 -0.03878 -0.04063 0.05689 -1098.56022 -796.03749 -116.06436 -0.00226 0.00000 0.00000 0.00000 - C 0.03854 1.76387 1.81091 -0.02084 0.02454 -0.04210 -775.33391 -386.59022 -676.48822 -0.00381 0.00000 0.00000 0.00000 - C 0.91789 2.67866 2.66566 -0.00014 -0.04050 0.01965 -397.43425 1191.24514 289.60632 0.00814 0.00000 0.00000 0.00000 - C 1.80455 0.00150 1.82143 0.02435 -0.00004 -0.04030 303.36057 -212.08721 -59.71493 0.00518 0.00000 0.00000 0.00000 - C 2.74780 0.86093 2.66099 -0.01399 0.00602 0.02693 385.99297 -723.51291 -662.04342 0.00185 0.00000 0.00000 0.00000 - C 1.76906 1.73110 3.51812 0.02083 0.00943 0.01367 -918.24281 145.14695 575.79168 0.00201 0.00000 0.00000 0.00000 - C 2.64773 2.62926 4.43858 0.00305 -0.00398 0.01962 303.38616 102.26979 750.38754 0.00257 0.00000 0.00000 0.00000 - C 1.78561 1.76318 0.00831 -0.03469 0.05599 -0.04090 833.76433 -366.27780 -423.48967 0.00684 0.00000 0.00000 0.00000 - C 2.59406 2.70553 0.85021 0.07038 -0.03762 0.05047 1150.84777 428.01200 635.98357 -0.00162 0.00000 0.00000 0.00000 - C 1.77393 3.56148 1.78245 -0.04419 0.03845 -0.02419 558.17654 -567.30224 -163.94184 -0.00270 0.00000 0.00000 0.00000 - C 2.61715 4.47956 2.66417 0.04977 -0.03381 0.00504 -431.01916 361.40477 -929.31249 -0.00058 0.00000 0.00000 0.00000 - C 3.56063 1.82547 1.76937 -0.02289 -0.00681 -0.01173 1009.70075 431.71500 -956.15428 0.00612 0.00000 0.00000 0.00000 - C 4.42595 2.72529 2.66377 -0.00238 -0.02810 0.01858 386.14393 165.10471 905.61059 -0.00722 0.00000 0.00000 0.00000 - C 3.48577 0.00360 -0.00305 0.00848 0.00805 0.00263 -800.25581 -19.78210 -44.91258 -0.00073 0.00000 0.00000 0.00000 - C 4.39300 0.90168 0.87599 0.01753 -0.00739 -0.00021 45.54256 -143.60136 644.19575 -0.00321 0.00000 0.00000 0.00000 -16 -time= 438.000 (fs) Energy= -92.33686 (Hartree) Temperature= 603.725 (Given Temp.= 687.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05697 3.50881 3.62518 -0.01387 0.05402 -0.05449 -651.26205 646.25403 16.74087 -0.00667 0.00000 0.00000 0.00000 - C 0.96172 4.45652 4.44931 -0.02504 -0.03006 0.04826 -1310.72145 -1002.79683 118.94051 -0.00321 0.00000 0.00000 0.00000 - C 0.02957 1.76088 1.80207 -0.01300 0.02987 -0.03220 -897.45845 -299.93975 -884.46708 -0.00338 0.00000 0.00000 0.00000 - C 0.91373 2.68939 2.66951 -0.00089 -0.05169 0.01690 -415.43161 1072.51854 385.10560 0.00589 0.00000 0.00000 0.00000 - C 1.80875 -0.00072 1.81910 0.01753 -0.00233 -0.03342 419.67464 -221.62088 -232.92603 0.00546 0.00000 0.00000 0.00000 - C 2.75124 0.85363 2.65521 -0.01955 0.01883 0.02815 343.93345 -729.94794 -577.66757 -0.00106 0.00000 0.00000 0.00000 - C 1.76036 1.73301 3.52470 0.02803 0.00796 0.00974 -870.55865 191.34368 658.59161 0.00220 0.00000 0.00000 0.00000 - C 2.65102 2.63015 4.44724 -0.00503 -0.00662 0.00912 329.68160 89.94062 866.01796 0.00434 0.00000 0.00000 0.00000 - C 1.79285 1.76172 0.00215 -0.04183 0.05557 -0.02622 723.93807 -145.84870 -615.25394 0.00377 0.00000 0.00000 0.00000 - C 2.60905 2.70841 0.85898 0.06153 -0.04469 0.03784 1498.96427 287.86812 876.93534 -0.00099 0.00000 0.00000 0.00000 - C 1.77789 3.55718 1.77972 -0.04626 0.04293 -0.01847 396.09173 -429.83422 -273.66372 -0.00316 0.00000 0.00000 0.00000 - C 2.61476 4.48191 2.65468 0.04976 -0.03748 0.00654 -239.61947 234.41192 -949.22624 0.00049 0.00000 0.00000 0.00000 - C 3.57020 1.82969 1.75888 -0.02300 -0.00983 0.00502 957.47431 421.89223 -1048.11530 0.00654 0.00000 0.00000 0.00000 - C 4.42988 2.72582 2.67400 -0.00050 -0.02804 0.00926 393.15623 53.59553 1023.68532 -0.00576 0.00000 0.00000 0.00000 - C 3.47778 0.00373 -0.00341 0.01516 0.00949 0.00597 -799.56081 13.34116 -36.06554 -0.00305 0.00000 0.00000 0.00000 - C 4.39422 0.89987 0.88270 0.01638 -0.00800 -0.01098 121.69818 -181.17752 671.36820 -0.00140 0.00000 0.00000 0.00000 -16 -time= 439.000 (fs) Energy= -92.33920 (Hartree) Temperature= 695.767 (Given Temp.= 686.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04959 3.51785 3.62304 -0.01038 0.04719 -0.05248 -738.68975 903.30309 -213.07595 -0.00267 0.00000 0.00000 0.00000 - C 0.94697 4.44477 4.45259 -0.01036 -0.01647 0.03611 -1474.66525 -1174.39590 327.90758 -0.00397 0.00000 0.00000 0.00000 - C 0.01965 1.75901 1.79146 -0.00419 0.03205 -0.01956 -992.13997 -187.00606 -1060.12710 -0.00272 0.00000 0.00000 0.00000 - C 0.90936 2.69841 2.67424 -0.00168 -0.05889 0.01254 -437.48199 901.76259 473.36970 0.00314 0.00000 0.00000 0.00000 - C 1.81387 -0.00313 1.81525 0.00912 -0.00532 -0.02348 512.56179 -241.31535 -384.78912 0.00564 0.00000 0.00000 0.00000 - C 2.75401 0.84680 2.65036 -0.02504 0.03183 0.02714 276.74051 -682.78950 -484.63213 -0.00371 0.00000 0.00000 0.00000 - C 1.75245 1.73534 3.53199 0.03398 0.00585 0.00632 -790.64545 233.50207 728.74120 0.00221 0.00000 0.00000 0.00000 - C 2.65426 2.63081 4.45666 -0.01308 -0.00781 -0.00322 323.21888 65.98011 942.78978 0.00589 0.00000 0.00000 0.00000 - C 1.79864 1.76254 -0.00538 -0.04594 0.05108 -0.00973 579.48035 82.54520 -753.69024 0.00084 0.00000 0.00000 0.00000 - C 2.62731 2.70953 0.86973 0.04835 -0.04762 0.02204 1825.79602 111.80201 1075.56896 -0.00037 0.00000 0.00000 0.00000 - C 1.78007 3.55450 1.77608 -0.04506 0.04371 -0.01135 218.35577 -267.48760 -364.17182 -0.00348 0.00000 0.00000 0.00000 - C 2.61436 4.48277 2.64504 0.04627 -0.03797 0.00742 -39.81203 86.45388 -964.03083 0.00160 0.00000 0.00000 0.00000 - C 3.57923 1.83368 1.74815 -0.02121 -0.01365 0.02315 902.97975 399.10534 -1073.73623 0.00646 0.00000 0.00000 0.00000 - C 4.43396 2.72520 2.68508 0.00156 -0.02614 -0.00142 408.68332 -62.50891 1108.07293 -0.00398 0.00000 0.00000 0.00000 - C 3.47007 0.00427 -0.00354 0.02233 0.00939 0.00927 -770.88807 54.07657 -12.70989 -0.00543 0.00000 0.00000 0.00000 - C 4.39618 0.89764 0.88924 0.01449 -0.00753 -0.02198 196.50613 -223.02755 654.51316 0.00055 0.00000 0.00000 0.00000 -16 -time= 440.000 (fs) Energy= -92.33989 (Hartree) Temperature= 781.997 (Given Temp.= 686.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04143 3.52927 3.61860 -0.00608 0.03591 -0.04683 -815.16491 1142.95561 -444.53398 0.00134 0.00000 0.00000 0.00000 - C 0.93114 4.43181 4.45754 0.00441 -0.00071 0.02167 -1583.77132 -1296.12117 494.88479 -0.00461 0.00000 0.00000 0.00000 - C 0.00911 1.75841 1.77956 0.00524 0.03064 -0.00481 -1053.70947 -59.76180 -1190.08830 -0.00180 0.00000 0.00000 0.00000 - C 0.90472 2.70534 2.67971 -0.00242 -0.06172 0.00674 -463.80055 693.00753 547.18826 0.00018 0.00000 0.00000 0.00000 - C 1.81962 -0.00587 1.81024 -0.00041 -0.00838 -0.01127 574.08794 -274.42569 -501.34104 0.00572 0.00000 0.00000 0.00000 - C 2.75585 0.84102 2.64645 -0.03035 0.04446 0.02417 183.40864 -578.53721 -391.65495 -0.00590 0.00000 0.00000 0.00000 - C 1.74563 1.73803 3.53987 0.03851 0.00311 0.00311 -681.93877 268.66434 787.63384 0.00212 0.00000 0.00000 0.00000 - C 2.65708 2.63117 4.46637 -0.02071 -0.00742 -0.01688 282.54005 35.98983 970.89444 0.00712 0.00000 0.00000 0.00000 - C 1.80276 1.76556 -0.01367 -0.04625 0.04259 0.00707 411.27573 302.17477 -828.52167 -0.00140 0.00000 0.00000 0.00000 - C 2.64843 2.70868 0.88189 0.03080 -0.04542 0.00382 2111.48873 -84.39266 1216.32044 -0.00021 0.00000 0.00000 0.00000 - C 1.78045 3.55356 1.77179 -0.04046 0.04046 -0.00342 37.84723 -94.54502 -428.53731 -0.00369 0.00000 0.00000 0.00000 - C 2.61590 4.48207 2.63528 0.03939 -0.03505 0.00828 154.21323 -70.09564 -975.72648 0.00254 0.00000 0.00000 0.00000 - C 3.58777 1.83727 1.73791 -0.01739 -0.01854 0.04163 853.69564 359.21545 -1023.83016 0.00597 0.00000 0.00000 0.00000 - C 4.43830 2.72344 2.69660 0.00337 -0.02251 -0.01275 433.67558 -175.68629 1151.11138 -0.00206 0.00000 0.00000 0.00000 - C 3.46296 0.00523 -0.00328 0.02958 0.00784 0.01215 -710.56508 96.24224 25.68437 -0.00786 0.00000 0.00000 0.00000 - C 4.39885 0.89499 0.89515 0.01193 -0.00583 -0.03231 266.71732 -264.68428 590.51639 0.00254 0.00000 0.00000 0.00000 -16 -time= 441.000 (fs) Energy= -92.33781 (Hartree) Temperature= 844.714 (Given Temp.= 686.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03267 3.54273 3.61198 -0.00080 0.02046 -0.03778 -876.52253 1345.15704 -662.10014 0.00540 0.00000 0.00000 0.00000 - C 0.91479 4.41825 4.46362 0.01842 0.01642 0.00618 -1634.62232 -1356.03269 608.12780 -0.00511 0.00000 0.00000 0.00000 - C -0.00166 1.75908 1.76693 0.01511 0.02586 0.01122 -1077.70921 67.24066 -1262.91482 -0.00060 0.00000 0.00000 0.00000 - C 0.89978 2.70997 2.68571 -0.00311 -0.06028 -0.00024 -494.23839 462.85193 599.64073 -0.00276 0.00000 0.00000 0.00000 - C 1.82559 -0.00909 1.80452 -0.01033 -0.01082 0.00221 597.83383 -321.77479 -571.10846 0.00564 0.00000 0.00000 0.00000 - C 2.75648 0.83686 2.64338 -0.03532 0.05613 0.01964 63.45536 -415.98477 -306.86773 -0.00760 0.00000 0.00000 0.00000 - C 1.74014 1.74097 3.54822 0.04149 0.00008 -0.00017 -548.99247 293.79503 835.36912 0.00192 0.00000 0.00000 0.00000 - C 2.65916 2.63124 4.47579 -0.02756 -0.00556 -0.03108 207.70286 6.35832 942.21259 0.00797 0.00000 0.00000 0.00000 - C 1.80510 1.77052 -0.02202 -0.04234 0.03053 0.02288 234.15450 495.59320 -835.22001 -0.00282 0.00000 0.00000 0.00000 - C 2.67177 2.70589 0.89475 0.00910 -0.03801 -0.01586 2334.80068 -279.88820 1285.89339 -0.00045 0.00000 0.00000 0.00000 - C 1.77914 3.55428 1.76717 -0.03275 0.03324 0.00482 -131.22465 72.42395 -461.94300 -0.00383 0.00000 0.00000 0.00000 - C 2.61918 4.47986 2.62544 0.02948 -0.02877 0.00967 327.66063 -221.12079 -983.77166 0.00325 0.00000 0.00000 0.00000 - C 3.59595 1.84024 1.72898 -0.01169 -0.02455 0.05934 818.01595 296.84188 -893.07384 0.00509 0.00000 0.00000 0.00000 - C 4.44297 2.72066 2.70807 0.00447 -0.01741 -0.02388 467.22126 -278.38805 1147.81768 -0.00005 0.00000 0.00000 0.00000 - C 3.45680 0.00657 -0.00250 0.03648 0.00512 0.01414 -616.62412 133.76334 78.06008 -0.01040 0.00000 0.00000 0.00000 - C 4.40214 0.89198 0.89995 0.00877 -0.00295 -0.04107 329.08864 -300.83605 479.87826 0.00438 0.00000 0.00000 0.00000 -16 -time= 442.000 (fs) Energy= -92.33220 (Hartree) Temperature= 867.684 (Given Temp.= 685.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02349 3.55763 3.60347 0.00562 0.00176 -0.02586 -917.71263 1489.96115 -850.36830 0.00972 0.00000 0.00000 0.00000 - C 0.89852 4.40480 4.47023 0.03108 0.03382 -0.00923 -1627.45743 -1345.27902 660.54705 -0.00544 0.00000 0.00000 0.00000 - C -0.01227 1.76088 1.75423 0.02507 0.01817 0.02759 -1060.41497 179.54135 -1270.23745 0.00066 0.00000 0.00000 0.00000 - C 0.89449 2.71225 2.69195 -0.00372 -0.05508 -0.00805 -528.61063 228.39886 624.60612 -0.00554 0.00000 0.00000 0.00000 - C 1.83140 -0.01291 1.79866 -0.02012 -0.01204 0.01581 580.25616 -381.28587 -586.51306 0.00528 0.00000 0.00000 0.00000 - C 2.75565 0.83489 2.64101 -0.03961 0.06618 0.01406 -82.83726 -196.78122 -237.20742 -0.00883 0.00000 0.00000 0.00000 - C 1.73617 1.74404 3.55693 0.04281 -0.00291 -0.00390 -397.35157 306.99451 870.81048 0.00150 0.00000 0.00000 0.00000 - C 2.66016 2.63107 4.48431 -0.03310 -0.00252 -0.04478 100.44837 -16.72325 851.74159 0.00864 0.00000 0.00000 0.00000 - C 1.80576 1.77698 -0.02977 -0.03446 0.01556 0.03683 65.61123 646.17163 -774.74711 -0.00365 0.00000 0.00000 0.00000 - C 2.69652 2.70136 0.90750 -0.01596 -0.02601 -0.03587 2474.49828 -452.42985 1274.59153 -0.00111 0.00000 0.00000 0.00000 - C 1.77639 3.55644 1.76256 -0.02251 0.02255 0.01273 -275.08590 216.10771 -461.59319 -0.00390 0.00000 0.00000 0.00000 - C 2.62384 4.47634 2.61559 0.01731 -0.01973 0.01187 466.52409 -352.09399 -985.54048 0.00377 0.00000 0.00000 0.00000 - C 3.60399 1.84230 1.72217 -0.00470 -0.03152 0.07522 804.19678 206.12214 -681.08321 0.00427 0.00000 0.00000 0.00000 - C 4.44804 2.71702 2.71904 0.00453 -0.01119 -0.03408 506.47579 -363.83965 1096.64104 0.00175 0.00000 0.00000 0.00000 - C 3.45191 0.00818 -0.00109 0.04251 0.00155 0.01481 -489.08865 161.32721 141.16800 -0.01304 0.00000 0.00000 0.00000 - C 4.40595 0.88872 0.90322 0.00518 0.00084 -0.04735 380.54836 -326.19171 327.18441 0.00592 0.00000 0.00000 0.00000 -16 -time= 443.000 (fs) Energy= -92.32324 (Hartree) Temperature= 842.267 (Given Temp.= 685.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01416 3.57323 3.59352 0.01287 -0.01864 -0.01217 -932.95999 1560.83987 -995.63846 0.01404 0.00000 0.00000 0.00000 - C 0.88286 4.39221 4.47672 0.04186 0.05025 -0.02347 -1565.34833 -1259.46962 649.70542 -0.00562 0.00000 0.00000 0.00000 - C -0.02226 1.76352 1.74216 0.03450 0.00844 0.04310 -999.60195 264.02621 -1207.64345 0.00201 0.00000 0.00000 0.00000 - C 0.88882 2.71231 2.69813 -0.00421 -0.04697 -0.01626 -566.74798 5.69802 617.21220 -0.00790 0.00000 0.00000 0.00000 - C 1.83660 -0.01739 1.79321 -0.02942 -0.01149 0.02840 519.99310 -448.19411 -544.62084 0.00438 0.00000 0.00000 0.00000 - C 2.75312 0.83564 2.63913 -0.04287 0.07383 0.00808 -253.60119 74.45153 -187.88362 -0.00975 0.00000 0.00000 0.00000 - C 1.73383 1.74712 3.56584 0.04240 -0.00543 -0.00835 -233.45973 307.90209 891.39784 0.00072 0.00000 0.00000 0.00000 - C 2.65981 2.63079 4.49130 -0.03667 0.00123 -0.05680 -35.03781 -27.91099 698.88854 0.00922 0.00000 0.00000 0.00000 - C 1.80498 1.78438 -0.03629 -0.02339 -0.00114 0.04849 -77.06349 739.49133 -652.09578 -0.00372 0.00000 0.00000 0.00000 - C 2.72164 2.69555 0.91927 -0.04255 -0.01089 -0.05477 2512.27370 -581.31434 1177.34352 -0.00226 0.00000 0.00000 0.00000 - C 1.77257 3.55965 1.75828 -0.01073 0.00943 0.01974 -381.81484 320.64548 -427.40239 -0.00357 0.00000 0.00000 0.00000 - C 2.62944 4.47184 2.60581 0.00385 -0.00884 0.01511 559.45313 -450.21543 -977.25911 0.00409 0.00000 0.00000 0.00000 - C 3.61218 1.84312 1.71824 0.00264 -0.03877 0.08801 818.54752 81.93877 -392.34495 0.00379 0.00000 0.00000 0.00000 - C 4.45351 2.71276 2.72903 0.00344 -0.00431 -0.04267 547.12743 -426.41195 999.39219 0.00311 0.00000 0.00000 0.00000 - C 3.44860 0.00993 0.00101 0.04725 -0.00232 0.01376 -330.36726 174.86082 209.75221 -0.01560 0.00000 0.00000 0.00000 - C 4.41013 0.88536 0.90463 0.00151 0.00512 -0.05045 418.60769 -336.33768 141.19668 0.00707 0.00000 0.00000 0.00000 -16 -time= 444.000 (fs) Energy= -92.31216 (Hartree) Temperature= 773.844 (Given Temp.= 685.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00499 3.58871 3.58263 0.02011 -0.03860 0.00178 -917.74507 1547.52650 -1088.52852 0.01785 0.00000 0.00000 0.00000 - C 0.86832 4.38121 4.48250 0.05058 0.06455 -0.03564 -1454.21582 -1099.86269 577.86163 -0.00559 0.00000 0.00000 0.00000 - C -0.03122 1.76662 1.73139 0.04265 -0.00199 0.05650 -895.85908 310.81104 -1076.12477 0.00355 0.00000 0.00000 0.00000 - C 0.88274 2.71038 2.70387 -0.00435 -0.03693 -0.02433 -608.31704 -192.20802 574.41850 -0.00971 0.00000 0.00000 0.00000 - C 1.84077 -0.02254 1.78874 -0.03792 -0.00891 0.03877 417.40833 -515.31467 -447.45025 0.00288 0.00000 0.00000 0.00000 - C 2.74866 0.83953 2.63751 -0.04446 0.07828 0.00255 -445.28260 389.33525 -161.57752 -0.01032 0.00000 0.00000 0.00000 - C 1.73319 1.75010 3.57478 0.04012 -0.00713 -0.01374 -64.35342 297.95678 893.45022 -0.00044 0.00000 0.00000 0.00000 - C 2.65790 2.63055 4.49619 -0.03766 0.00500 -0.06585 -191.41381 -23.74576 488.40900 0.00956 0.00000 0.00000 0.00000 - C 1.80319 1.79203 -0.04104 -0.01043 -0.01820 0.05756 -179.15078 765.70594 -474.59370 -0.00294 0.00000 0.00000 0.00000 - C 2.74602 2.68903 0.92923 -0.06832 0.00518 -0.07085 2437.52482 -651.42802 995.44255 -0.00351 0.00000 0.00000 0.00000 - C 1.76814 3.56339 1.75466 0.00150 -0.00483 0.02533 -443.16796 373.98395 -361.86506 -0.00266 0.00000 0.00000 0.00000 - C 2.63543 4.46677 2.59627 -0.00968 0.00272 0.01949 598.95440 -506.19592 -954.23769 0.00425 0.00000 0.00000 0.00000 - C 3.62082 1.84234 1.71787 0.00889 -0.04514 0.09639 863.74851 -78.15581 -37.20757 0.00312 0.00000 0.00000 0.00000 - C 4.45935 2.70813 2.73764 0.00136 0.00250 -0.04914 584.37392 -462.27989 861.12568 0.00401 0.00000 0.00000 0.00000 - C 3.44715 0.01166 0.00377 0.05029 -0.00597 0.01071 -144.85949 172.51318 276.65451 -0.01790 0.00000 0.00000 0.00000 - C 4.41456 0.88207 0.90397 -0.00187 0.00918 -0.04972 442.35509 -328.64186 -65.77701 0.00785 0.00000 0.00000 0.00000 -16 -time= 445.000 (fs) Energy= -92.30121 (Hartree) Temperature= 683.950 (Given Temp.= 684.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00373 3.60320 3.57137 0.02642 -0.05599 0.01452 -871.09710 1448.78251 -1126.05518 0.02120 0.00000 0.00000 0.00000 - C 0.85531 4.37248 4.48702 0.05721 0.07583 -0.04515 -1301.20893 -872.91760 451.44902 -0.00529 0.00000 0.00000 0.00000 - C -0.03876 1.76978 1.72257 0.04865 -0.01173 0.06657 -753.17110 315.36893 -882.18239 0.00512 0.00000 0.00000 0.00000 - C 0.87622 2.70683 2.70883 -0.00398 -0.02618 -0.03170 -652.06085 -355.95550 495.56090 -0.01101 0.00000 0.00000 0.00000 - C 1.84351 -0.02828 1.78572 -0.04548 -0.00426 0.04599 274.44617 -574.16735 -302.31331 0.00092 0.00000 0.00000 0.00000 - C 2.74215 0.84689 2.63594 -0.04380 0.07868 -0.00162 -651.56638 735.88589 -157.46972 -0.01057 0.00000 0.00000 0.00000 - C 1.73421 1.75290 3.58350 0.03587 -0.00761 -0.02035 102.07295 280.28589 872.49765 -0.00188 0.00000 0.00000 0.00000 - C 2.65431 2.63052 4.49849 -0.03536 0.00823 -0.07074 -358.48814 -3.56814 230.79364 0.00953 0.00000 0.00000 0.00000 - C 1.80088 1.79924 -0.04355 0.00289 -0.03411 0.06383 -230.80503 720.70029 -251.29957 -0.00184 0.00000 0.00000 0.00000 - C 2.76852 2.68247 0.93660 -0.09069 0.01963 -0.08224 2249.92750 -656.47096 737.73260 -0.00437 0.00000 0.00000 0.00000 - C 1.76358 3.56708 1.75196 0.01304 -0.01883 0.02890 -455.38683 369.17453 -269.91122 -0.00147 0.00000 0.00000 0.00000 - C 2.64125 4.46162 2.58716 -0.02206 0.01362 0.02501 582.69342 -515.61043 -911.45109 0.00437 0.00000 0.00000 0.00000 - C 3.63018 1.83962 1.72155 0.01237 -0.04905 0.09884 936.80502 -271.79444 368.09042 0.00188 0.00000 0.00000 0.00000 - C 4.46549 2.70343 2.74454 -0.00130 0.00849 -0.05288 614.10893 -470.80520 689.47834 0.00475 0.00000 0.00000 0.00000 - C 3.44776 0.01320 0.00711 0.05128 -0.00892 0.00559 61.14911 154.53527 333.35497 -0.01984 0.00000 0.00000 0.00000 - C 4.41908 0.87904 0.90119 -0.00440 0.01223 -0.04483 452.58124 -303.44369 -278.27507 0.00851 0.00000 0.00000 0.00000 -16 -time= 446.000 (fs) Energy= -92.29289 (Hartree) Temperature= 605.441 (Given Temp.= 684.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01168 3.61592 3.56026 0.03098 -0.06915 0.02488 -795.87463 1272.53318 -1111.38890 0.02399 0.00000 0.00000 0.00000 - C 0.84417 4.36659 4.48981 0.06206 0.08334 -0.05165 -1113.85245 -589.09607 279.69011 -0.00469 0.00000 0.00000 0.00000 - C -0.04455 1.77257 1.71620 0.05157 -0.01948 0.07231 -579.25519 278.91104 -637.73391 0.00651 0.00000 0.00000 0.00000 - C 0.86926 2.70201 2.71265 -0.00280 -0.01559 -0.03782 -696.07145 -481.17887 382.37997 -0.01194 0.00000 0.00000 0.00000 - C 1.84445 -0.03444 1.78451 -0.05190 0.00232 0.04928 93.70488 -615.95926 -120.66920 -0.00131 0.00000 0.00000 0.00000 - C 2.73351 0.85787 2.63423 -0.04028 0.07428 -0.00353 -863.57021 1098.43041 -170.75996 -0.01054 0.00000 0.00000 0.00000 - C 1.73679 1.75550 3.59173 0.02952 -0.00673 -0.02817 257.50876 259.77227 822.84996 -0.00337 0.00000 0.00000 0.00000 - C 2.64909 2.63083 4.49791 -0.02939 0.01039 -0.07052 -522.76219 30.99279 -58.10444 0.00912 0.00000 0.00000 0.00000 - C 1.79860 1.80531 -0.04347 0.01514 -0.04736 0.06714 -228.34350 606.60874 7.71754 -0.00057 0.00000 0.00000 0.00000 - C 2.78812 2.67646 0.94082 -0.10737 0.03036 -0.08736 1960.26441 -600.84210 421.29023 -0.00537 0.00000 0.00000 0.00000 - C 1.75939 3.57013 1.75037 0.02288 -0.03137 0.02989 -419.39622 305.01888 -159.06296 0.00012 0.00000 0.00000 0.00000 - C 2.64639 4.45682 2.57872 -0.03224 0.02256 0.03159 513.54706 -479.51054 -843.61796 0.00452 0.00000 0.00000 0.00000 - C 3.64046 1.83472 1.72956 0.01159 -0.04899 0.09427 1027.67403 -490.08072 800.55235 0.00005 0.00000 0.00000 0.00000 - C 4.47183 2.69888 2.74949 -0.00399 0.01293 -0.05339 633.89244 -454.48236 494.95376 0.00559 0.00000 0.00000 0.00000 - C 3.45056 0.01444 0.01081 0.05000 -0.01092 -0.00158 279.92896 123.29659 370.81261 -0.02118 0.00000 0.00000 0.00000 - C 4.42361 0.87639 0.89640 -0.00565 0.01368 -0.03569 452.60529 -264.41397 -478.90920 0.00908 0.00000 0.00000 0.00000 -16 -time= 447.000 (fs) Energy= -92.28904 (Hartree) Temperature= 571.299 (Given Temp.= 684.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01867 3.62626 3.54973 0.03315 -0.07693 0.03206 -698.44070 1033.81377 -1052.77947 0.02584 0.00000 0.00000 0.00000 - C 0.83519 4.36397 4.49055 0.06536 0.08666 -0.05484 -898.52772 -262.03410 73.46338 -0.00382 0.00000 0.00000 0.00000 - C -0.04841 1.77465 1.71260 0.05098 -0.02428 0.07315 -385.82413 208.30010 -359.07542 0.00758 0.00000 0.00000 0.00000 - C 0.86189 2.69634 2.71504 -0.00063 -0.00590 -0.04221 -737.03737 -567.19309 238.81946 -0.01250 0.00000 0.00000 0.00000 - C 1.84324 -0.04076 1.78533 -0.05680 0.01046 0.04815 -121.49612 -632.00644 82.38881 -0.00366 0.00000 0.00000 0.00000 - C 2.72281 0.87245 2.63230 -0.03356 0.06455 -0.00262 -1069.73349 1457.82977 -192.72396 -0.01015 0.00000 0.00000 0.00000 - C 1.74071 1.75792 3.59911 0.02112 -0.00450 -0.03692 392.85150 242.17560 738.45180 -0.00475 0.00000 0.00000 0.00000 - C 2.64240 2.63159 4.49433 -0.01976 0.01146 -0.06471 -668.71434 76.08221 -358.09218 0.00843 0.00000 0.00000 0.00000 - C 1.79686 1.80963 -0.04056 0.02505 -0.05689 0.06718 -174.03109 432.00034 291.53539 0.00084 0.00000 0.00000 0.00000 - C 2.80401 2.67148 0.94152 -0.11695 0.03622 -0.08540 1589.02576 -497.90348 70.25498 -0.00680 0.00000 0.00000 0.00000 - C 1.75599 3.57198 1.74998 0.03029 -0.04147 0.02792 -340.39881 185.28236 -39.46148 0.00215 0.00000 0.00000 0.00000 - C 2.65038 4.45278 2.57127 -0.03932 0.02872 0.03918 398.91993 -404.43135 -745.46597 0.00465 0.00000 0.00000 0.00000 - C 3.65166 1.82755 1.74188 0.00596 -0.04393 0.08194 1119.54810 -717.43398 1232.03797 -0.00245 0.00000 0.00000 0.00000 - C 4.47827 2.69469 2.75239 -0.00622 0.01526 -0.05018 643.52858 -418.97331 290.39082 0.00676 0.00000 0.00000 0.00000 - C 3.45559 0.01526 0.01461 0.04641 -0.01181 -0.01040 502.66694 82.27687 379.77008 -0.02176 0.00000 0.00000 0.00000 - C 4.42809 0.87422 0.88991 -0.00532 0.01305 -0.02264 447.66296 -217.78527 -649.51421 0.00962 0.00000 0.00000 0.00000 -16 -time= 448.000 (fs) Energy= -92.29009 (Hartree) Temperature= 601.989 (Given Temp.= 683.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02455 3.63379 3.54011 0.03246 -0.07891 0.03575 -587.99582 752.61605 -961.95224 0.02660 0.00000 0.00000 0.00000 - C 0.82858 4.36489 4.48900 0.06729 0.08555 -0.05455 -660.59887 92.59732 -154.88463 -0.00279 0.00000 0.00000 0.00000 - C -0.05027 1.77579 1.71195 0.04679 -0.02576 0.06884 -186.86545 114.44457 -65.36160 0.00820 0.00000 0.00000 0.00000 - C 0.85418 2.69018 2.71575 0.00266 0.00246 -0.04454 -770.87077 -616.33108 70.82409 -0.01276 0.00000 0.00000 0.00000 - C 1.83957 -0.04691 1.78822 -0.05970 0.01965 0.04238 -366.40826 -614.80736 289.25673 -0.00583 0.00000 0.00000 0.00000 - C 2.71025 0.89037 2.63018 -0.02383 0.04927 0.00117 -1256.68579 1791.95043 -211.84970 -0.00941 0.00000 0.00000 0.00000 - C 1.74570 1.76025 3.60525 0.01071 -0.00114 -0.04614 498.73429 233.24790 613.97484 -0.00588 0.00000 0.00000 0.00000 - C 2.63460 2.63286 4.48787 -0.00703 0.01173 -0.05346 -780.42175 127.51501 -646.40016 0.00744 0.00000 0.00000 0.00000 - C 1.79611 1.81173 -0.03468 0.03171 -0.06186 0.06371 -75.60057 209.92950 587.62045 0.00222 0.00000 0.00000 0.00000 - C 2.81564 2.66782 0.93865 -0.11910 0.03697 -0.07630 1162.64400 -366.26537 -287.25873 -0.00864 0.00000 0.00000 0.00000 - C 1.75372 3.57216 1.75075 0.03495 -0.04865 0.02285 -226.85651 17.85067 76.84928 0.00442 0.00000 0.00000 0.00000 - C 2.65288 4.44977 2.56515 -0.04286 0.03157 0.04741 249.88786 -300.46616 -611.54280 0.00467 0.00000 0.00000 0.00000 - C 3.66358 1.81821 1.75818 -0.00400 -0.03384 0.06216 1192.20567 -933.49282 1630.29782 -0.00521 0.00000 0.00000 0.00000 - C 4.48471 2.69097 2.75330 -0.00765 0.01520 -0.04305 644.60193 -372.45341 90.92755 0.00832 0.00000 0.00000 0.00000 - C 3.46279 0.01562 0.01813 0.04068 -0.01166 -0.02030 719.99355 35.73532 352.04659 -0.02151 0.00000 0.00000 0.00000 - C 4.43253 0.87250 0.88218 -0.00336 0.01040 -0.00648 444.23648 -172.07057 -772.54749 0.01015 0.00000 0.00000 0.00000 -16 -time= 449.000 (fs) Energy= -92.29485 (Hartree) Temperature= 697.392 (Given Temp.= 683.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02931 3.63830 3.53159 0.02901 -0.07531 0.03618 -475.99285 451.29223 -851.98457 0.02641 0.00000 0.00000 0.00000 - C 0.82453 4.36947 4.48508 0.06770 0.07992 -0.05075 -404.61069 457.58448 -391.74381 -0.00174 0.00000 0.00000 0.00000 - C -0.05025 1.77590 1.71418 0.03942 -0.02403 0.05981 2.80105 10.29644 222.69376 0.00824 0.00000 0.00000 0.00000 - C 0.84626 2.68385 2.71461 0.00698 0.00928 -0.04459 -792.53040 -632.54018 -114.08922 -0.01284 0.00000 0.00000 0.00000 - C 1.83323 -0.05249 1.79303 -0.05999 0.02932 0.03210 -634.11180 -558.38541 480.74657 -0.00747 0.00000 0.00000 0.00000 - C 2.69614 0.91113 2.62803 -0.01195 0.02908 0.00727 -1410.98722 2076.40662 -215.82427 -0.00857 0.00000 0.00000 0.00000 - C 1.75136 1.76263 3.60971 -0.00133 0.00302 -0.05491 565.37729 238.16946 445.54440 -0.00645 0.00000 0.00000 0.00000 - C 2.62616 2.63469 4.47887 0.00762 0.01167 -0.03747 -843.40040 182.24488 -899.64507 0.00620 0.00000 0.00000 0.00000 - C 1.79666 1.81130 -0.02586 0.03486 -0.06206 0.05655 55.16015 -42.59757 881.94144 0.00338 0.00000 0.00000 0.00000 - C 2.82273 2.66556 0.93243 -0.11456 0.03352 -0.06130 709.47902 -226.06679 -621.61384 -0.01104 0.00000 0.00000 0.00000 - C 1.75283 3.57029 1.75251 0.03673 -0.05248 0.01505 -88.88429 -187.07582 176.77115 0.00675 0.00000 0.00000 0.00000 - C 2.65368 4.44797 2.56078 -0.04272 0.03091 0.05581 79.66298 -180.27582 -437.35916 0.00447 0.00000 0.00000 0.00000 - C 3.67584 1.80705 1.77781 -0.01676 -0.01968 0.03645 1226.36462 -1116.57082 1962.65442 -0.00762 0.00000 0.00000 0.00000 - C 4.49111 2.68772 2.75243 -0.00835 0.01280 -0.03205 639.91973 -324.46659 -86.82377 0.01010 0.00000 0.00000 0.00000 - C 3.47202 0.01549 0.02095 0.03301 -0.01073 -0.03042 922.63294 -12.22740 281.53057 -0.02042 0.00000 0.00000 0.00000 - C 4.43702 0.87114 0.87385 -0.00000 0.00589 0.01159 449.11989 -135.78772 -832.79861 0.01061 0.00000 0.00000 0.00000 -16 -time= 450.000 (fs) Energy= -92.30103 (Hartree) Temperature= 837.443 (Given Temp.= 683.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03305 3.63982 3.52424 0.02337 -0.06673 0.03402 -373.74899 152.23936 -735.40276 0.02537 0.00000 0.00000 0.00000 - C 0.82317 4.37761 4.47886 0.06616 0.06981 -0.04345 -135.91021 814.33361 -622.58147 -0.00079 0.00000 0.00000 0.00000 - C -0.04855 1.77499 1.71903 0.02964 -0.01969 0.04679 169.48555 -91.05073 484.92952 0.00773 0.00000 0.00000 0.00000 - C 0.83829 2.67765 2.71153 0.01222 0.01453 -0.04226 -796.79276 -620.65782 -307.05888 -0.01274 0.00000 0.00000 0.00000 - C 1.82409 -0.05708 1.79940 -0.05697 0.03896 0.01788 -914.42094 -458.72564 636.99100 -0.00848 0.00000 0.00000 0.00000 - C 2.68092 0.93401 2.62608 0.00082 0.00521 0.01465 -1521.60383 2287.59038 -194.17066 -0.00762 0.00000 0.00000 0.00000 - C 1.75720 1.76524 3.61204 -0.01441 0.00749 -0.06215 583.98813 260.78035 232.87615 -0.00624 0.00000 0.00000 0.00000 - C 2.61769 2.63708 4.46791 0.02288 0.01181 -0.01814 -847.13518 239.01263 -1096.12843 0.00484 0.00000 0.00000 0.00000 - C 1.79870 1.80823 -0.01427 0.03467 -0.05762 0.04584 204.80777 -306.76520 1158.56635 0.00406 0.00000 0.00000 0.00000 - C 2.82529 2.66461 0.92336 -0.10472 0.02736 -0.04203 256.08107 -94.47054 -906.82126 -0.01353 0.00000 0.00000 0.00000 - C 1.75345 3.56612 1.75500 0.03592 -0.05300 0.00523 62.52575 -416.98799 248.06598 0.00885 0.00000 0.00000 0.00000 - C 2.65270 4.44739 2.55858 -0.03894 0.02702 0.06364 -97.25678 -57.74143 -220.16738 0.00401 0.00000 0.00000 0.00000 - C 3.68792 1.79457 1.79981 -0.03007 -0.00356 0.00730 1208.03083 -1247.64715 2200.56793 -0.00966 0.00000 0.00000 0.00000 - C 4.49743 2.68488 2.75018 -0.00862 0.00851 -0.01779 632.06356 -284.55256 -225.70601 0.01197 0.00000 0.00000 0.00000 - C 3.48303 0.01491 0.02260 0.02386 -0.00920 -0.03982 1101.51561 -58.36272 165.27994 -0.01856 0.00000 0.00000 0.00000 - C 4.44170 0.86997 0.86566 0.00432 0.00025 0.02995 468.37044 -116.99454 -819.24002 0.01079 0.00000 0.00000 0.00000 -16 -time= 451.000 (fs) Energy= -92.30616 (Hartree) Temperature= 990.622 (Given Temp.= 682.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03595 3.63859 3.51801 0.01646 -0.05428 0.02999 -290.81799 -123.37514 -622.56893 0.02381 0.00000 0.00000 0.00000 - C 0.82455 4.38904 4.47054 0.06208 0.05554 -0.03288 137.62541 1142.92371 -832.03058 -0.00024 0.00000 0.00000 0.00000 - C -0.04553 1.77320 1.72606 0.01844 -0.01352 0.03093 301.69395 -178.29261 702.89380 0.00689 0.00000 0.00000 0.00000 - C 0.83050 2.67179 2.70655 0.01809 0.01821 -0.03777 -778.69114 -585.66248 -498.26150 -0.01261 0.00000 0.00000 0.00000 - C 1.81215 -0.06022 1.80680 -0.05042 0.04812 0.00073 -1193.32741 -313.83263 739.31252 -0.00843 0.00000 0.00000 0.00000 - C 2.66510 0.95806 2.62468 0.01328 -0.02053 0.02186 -1582.05734 2405.32418 -140.39873 -0.00732 0.00000 0.00000 0.00000 - C 1.76267 1.76827 3.61184 -0.02774 0.01205 -0.06650 547.62157 303.02550 -19.60328 -0.00477 0.00000 0.00000 0.00000 - C 2.60983 2.64006 4.45572 0.03702 0.01243 0.00259 -786.15345 298.58768 -1218.63827 0.00323 0.00000 0.00000 0.00000 - C 1.80230 1.80260 -0.00027 0.03179 -0.04907 0.03195 359.71874 -563.18116 1400.78085 0.00423 0.00000 0.00000 0.00000 - C 2.82354 2.66478 0.91214 -0.09105 0.01988 -0.02058 -175.24141 16.74998 -1122.22690 -0.01528 0.00000 0.00000 0.00000 - C 1.75562 3.55954 1.75780 0.03288 -0.05030 -0.00553 216.74943 -658.51846 280.65511 0.01025 0.00000 0.00000 0.00000 - C 2.65005 4.44793 2.55897 -0.03193 0.02030 0.07002 -265.73582 53.59133 39.30880 0.00327 0.00000 0.00000 0.00000 - C 3.69924 1.78142 1.82305 -0.04198 0.01270 -0.02252 1131.77316 -1315.34880 2323.86434 -0.01095 0.00000 0.00000 0.00000 - C 4.50366 2.68227 2.74708 -0.00907 0.00290 -0.00132 622.16006 -260.89108 -310.18887 0.01362 0.00000 0.00000 0.00000 - C 3.49552 0.01391 0.02264 0.01381 -0.00736 -0.04726 1248.43643 -99.96183 4.22301 -0.01598 0.00000 0.00000 0.00000 - C 4.44676 0.86876 0.85839 0.00894 -0.00578 0.04672 506.24582 -121.13818 -727.12138 0.01028 0.00000 0.00000 0.00000 -16 -time= 452.000 (fs) Energy= -92.30842 (Hartree) Temperature= 1125.514 (Given Temp.= 682.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03829 3.63501 3.51280 0.00924 -0.03918 0.02476 -233.32594 -357.67105 -521.42571 0.02212 0.00000 0.00000 0.00000 - C 0.82860 4.40327 4.46049 0.05481 0.03759 -0.01944 404.92632 1423.18398 -1004.54102 -0.00015 0.00000 0.00000 0.00000 - C -0.04162 1.77077 1.73467 0.00671 -0.00636 0.01344 391.52883 -242.88649 861.73438 0.00587 0.00000 0.00000 0.00000 - C 0.82316 2.66646 2.69977 0.02419 0.02042 -0.03138 -734.08173 -532.90285 -677.88476 -0.01246 0.00000 0.00000 0.00000 - C 1.79761 -0.06146 1.81452 -0.04013 0.05634 -0.01812 -1454.53426 -123.90811 772.22326 -0.00738 0.00000 0.00000 0.00000 - C 2.64920 0.98222 2.62414 0.02448 -0.04635 0.02738 -1590.31876 2415.83248 -53.98002 -0.00794 0.00000 0.00000 0.00000 - C 1.76720 1.77193 3.60883 -0.04046 0.01645 -0.06682 452.64712 365.79961 -301.02856 -0.00202 0.00000 0.00000 0.00000 - C 2.60321 2.64369 4.44315 0.04873 0.01340 0.02268 -662.01018 362.76233 -1257.19362 0.00149 0.00000 0.00000 0.00000 - C 1.80738 1.79467 0.01565 0.02698 -0.03714 0.01547 508.24981 -793.31943 1592.19446 0.00383 0.00000 0.00000 0.00000 - C 2.81787 2.66579 0.89959 -0.07482 0.01226 0.00127 -566.58170 100.96769 -1254.63466 -0.01570 0.00000 0.00000 0.00000 - C 1.75926 3.55056 1.76049 0.02817 -0.04460 -0.01593 364.08626 -897.73284 268.58228 0.01065 0.00000 0.00000 0.00000 - C 2.64593 4.44934 2.56233 -0.02223 0.01132 0.07397 -411.36494 141.05152 336.13698 0.00237 0.00000 0.00000 0.00000 - C 3.70924 1.76826 1.84628 -0.05129 0.02757 -0.05048 1000.38734 -1315.42105 2322.92067 -0.01175 0.00000 0.00000 0.00000 - C 4.50975 2.67967 2.74379 -0.01011 -0.00320 0.01574 608.95500 -259.57772 -328.42564 0.01487 0.00000 0.00000 0.00000 - C 3.50909 0.01256 0.02069 0.00341 -0.00535 -0.05173 1357.13221 -135.38981 -195.06210 -0.01293 0.00000 0.00000 0.00000 - C 4.45241 0.86725 0.85279 0.01315 -0.01154 0.06010 564.30463 -150.78826 -559.61592 0.00913 0.00000 0.00000 0.00000 -16 -time= 453.000 (fs) Energy= -92.30697 (Hartree) Temperature= 1219.778 (Given Temp.= 682.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04032 3.62964 3.50842 0.00255 -0.02269 0.01898 -203.56869 -536.92982 -437.35301 0.02023 0.00000 0.00000 0.00000 - C 0.83511 4.41963 4.44924 0.04390 0.01657 -0.00359 651.21685 1635.82573 -1125.29940 -0.00003 0.00000 0.00000 0.00000 - C -0.03727 1.76798 1.74419 -0.00474 0.00112 -0.00437 434.62178 -279.46680 951.22990 0.00479 0.00000 0.00000 0.00000 - C 0.81655 2.66178 2.69141 0.03003 0.02125 -0.02366 -660.54997 -467.76320 -836.42069 -0.01216 0.00000 0.00000 0.00000 - C 1.78081 -0.06037 1.82177 -0.02647 0.06305 -0.03689 -1679.75683 108.32462 725.30749 -0.00586 0.00000 0.00000 0.00000 - C 2.63371 1.00535 2.62473 0.03397 -0.07082 0.03006 -1548.49239 2312.91953 59.09335 -0.00894 0.00000 0.00000 0.00000 - C 1.77019 1.77642 3.60289 -0.05141 0.02072 -0.06221 299.31417 448.72893 -594.41660 0.00175 0.00000 0.00000 0.00000 - C 2.59839 2.64802 4.43105 0.05696 0.01443 0.04007 -482.30079 432.72648 -1210.16607 -0.00018 0.00000 0.00000 0.00000 - C 1.81380 1.78486 0.03284 0.02110 -0.02270 -0.00271 641.24131 -980.73218 1718.33733 0.00264 0.00000 0.00000 0.00000 - C 2.80883 2.66735 0.88662 -0.05689 0.00508 0.02207 -903.83870 156.07618 -1297.73315 -0.01426 0.00000 0.00000 0.00000 - C 1.76423 3.53935 1.76260 0.02217 -0.03612 -0.02475 496.55292 -1120.61109 211.52990 0.00990 0.00000 0.00000 0.00000 - C 2.64072 4.45128 2.56894 -0.01043 0.00073 0.07451 -521.04251 193.75457 660.52252 0.00144 0.00000 0.00000 0.00000 - C 3.71747 1.75576 1.86827 -0.05759 0.03981 -0.07445 822.46003 -1250.19541 2199.21610 -0.01305 0.00000 0.00000 0.00000 - C 4.51564 2.67684 2.74104 -0.01199 -0.00899 0.03151 589.54973 -283.44678 -274.95386 0.01575 0.00000 0.00000 0.00000 - C 3.52332 0.01092 0.01648 -0.00660 -0.00332 -0.05219 1423.41904 -163.57098 -420.79492 -0.00971 0.00000 0.00000 0.00000 - C 4.45882 0.86519 0.84951 0.01623 -0.01630 0.06870 641.17404 -205.63978 -328.09890 0.00768 0.00000 0.00000 0.00000 -16 -time= 454.000 (fs) Energy= -92.30207 (Hartree) Temperature= 1264.535 (Given Temp.= 681.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04233 3.62312 3.50469 -0.00301 -0.00613 0.01303 -200.33189 -652.17509 -373.45661 0.01810 0.00000 0.00000 0.00000 - C 0.84370 4.43727 4.43743 0.02945 -0.00640 0.01402 859.12491 1763.76562 -1181.06143 0.00019 0.00000 0.00000 0.00000 - C -0.03297 1.76513 1.75385 -0.01526 0.00826 -0.02112 430.05445 -285.24111 966.66357 0.00387 0.00000 0.00000 0.00000 - C 0.81097 2.65783 2.68175 0.03512 0.02089 -0.01533 -558.06122 -395.58724 -966.27402 -0.01155 0.00000 0.00000 0.00000 - C 1.76230 -0.05660 1.82773 -0.01046 0.06761 -0.05372 -1851.64182 377.08141 595.79352 -0.00423 0.00000 0.00000 0.00000 - C 2.61910 1.02632 2.62660 0.04168 -0.09267 0.02929 -1461.26762 2097.37245 187.43448 -0.01012 0.00000 0.00000 0.00000 - C 1.77113 1.78193 3.59411 -0.05971 0.02477 -0.05232 93.48772 551.56285 -877.83257 0.00596 0.00000 0.00000 0.00000 - C 2.59578 2.65310 4.42020 0.06106 0.01515 0.05321 -260.08603 508.48723 -1085.21121 -0.00174 0.00000 0.00000 0.00000 - C 1.82133 1.77374 0.05052 0.01509 -0.00678 -0.02144 752.82984 -1111.91107 1768.27494 0.00114 0.00000 0.00000 0.00000 - C 2.79708 2.66918 0.87410 -0.03788 -0.00128 0.04058 -1175.89732 182.56768 -1251.67207 -0.01095 0.00000 0.00000 0.00000 - C 1.77030 3.52622 1.76375 0.01536 -0.02524 -0.03083 607.47471 -1313.31883 114.66939 0.00816 0.00000 0.00000 0.00000 - C 2.63488 4.45331 2.57891 0.00269 -0.01076 0.07090 -583.85667 203.28294 997.51794 0.00045 0.00000 0.00000 0.00000 - C 3.72356 1.74448 1.88792 -0.06081 0.04877 -0.09275 609.38361 -1127.96637 1964.51098 -0.01459 0.00000 0.00000 0.00000 - C 4.52124 2.67352 2.73952 -0.01440 -0.01368 0.04401 560.02362 -331.94219 -152.49830 0.01566 0.00000 0.00000 0.00000 - C 3.53779 0.00908 0.00993 -0.01566 -0.00140 -0.04793 1446.49816 -183.86997 -655.84375 -0.00643 0.00000 0.00000 0.00000 - C 4.46614 0.86237 0.84900 0.01749 -0.01958 0.07154 732.26556 -282.10830 -51.01486 0.00608 0.00000 0.00000 0.00000 -16 -time= 455.000 (fs) Energy= -92.29472 (Hartree) Temperature= 1264.328 (Given Temp.= 681.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04452 3.61612 3.50138 -0.00733 0.00928 0.00730 -219.82412 -699.92255 -331.34301 0.01561 0.00000 0.00000 0.00000 - C 0.85381 4.45522 4.42581 0.01205 -0.02950 0.03207 1011.12908 1794.86709 -1161.54708 0.00009 0.00000 0.00000 0.00000 - C -0.02917 1.76252 1.76295 -0.02448 0.01477 -0.03567 379.96683 -260.37786 909.58879 0.00357 0.00000 0.00000 0.00000 - C 0.80668 2.65461 2.67112 0.03885 0.01962 -0.00712 -429.12966 -321.27108 -1062.98093 -0.01052 0.00000 0.00000 0.00000 - C 1.74272 -0.04987 1.83162 0.00660 0.06917 -0.06679 -1957.10651 673.31496 389.43393 -0.00266 0.00000 0.00000 0.00000 - C 2.60575 1.04409 2.62977 0.04775 -0.11089 0.02534 -1334.67919 1776.93763 316.44382 -0.01091 0.00000 0.00000 0.00000 - C 1.76958 1.78867 3.58284 -0.06434 0.02828 -0.03753 -154.55790 673.53494 -1127.08863 0.00993 0.00000 0.00000 0.00000 - C 2.59566 2.65899 4.41122 0.06089 0.01531 0.06116 -12.27069 588.60727 -897.77987 -0.00304 0.00000 0.00000 0.00000 - C 1.82973 1.76196 0.06788 0.00974 0.00956 -0.03934 840.98419 -1177.63877 1736.39733 0.00024 0.00000 0.00000 0.00000 - C 2.78333 2.67101 0.86287 -0.01838 -0.00667 0.05592 -1374.22923 182.81780 -1122.86781 -0.00655 0.00000 0.00000 0.00000 - C 1.77722 3.51159 1.76364 0.00790 -0.01235 -0.03345 691.96021 -1463.26903 -11.39897 0.00576 0.00000 0.00000 0.00000 - C 2.62896 4.45495 2.59219 0.01652 -0.02232 0.06272 -592.06235 164.40422 1328.22543 -0.00092 0.00000 0.00000 0.00000 - C 3.72730 1.73487 1.90431 -0.06139 0.05432 -0.10476 373.78193 -960.73467 1639.44087 -0.01635 0.00000 0.00000 0.00000 - C 4.52642 2.66951 2.73979 -0.01668 -0.01671 0.05145 517.85126 -400.84873 27.12507 0.01440 0.00000 0.00000 0.00000 - C 3.55207 0.00712 0.00113 -0.02331 0.00018 -0.03864 1428.37147 -196.25982 -879.31795 -0.00315 0.00000 0.00000 0.00000 - C 4.47444 0.85863 0.85148 0.01658 -0.02093 0.06843 829.81468 -374.16139 247.66901 0.00449 0.00000 0.00000 0.00000 -16 -time= 456.000 (fs) Energy= -92.28632 (Hartree) Temperature= 1233.125 (Given Temp.= 681.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04710 3.60930 3.49827 -0.01036 0.02244 0.00217 -257.52728 -682.48702 -311.04986 0.01251 0.00000 0.00000 0.00000 - C 0.86474 4.47247 4.41519 -0.00715 -0.05106 0.04911 1092.11117 1725.18773 -1062.47811 0.00017 0.00000 0.00000 0.00000 - C -0.02629 1.76046 1.77082 -0.03220 0.02022 -0.04703 288.47792 -206.59307 787.19821 0.00393 0.00000 0.00000 0.00000 - C 0.80389 2.65213 2.65986 0.04063 0.01770 0.00016 -279.35824 -248.96952 -1125.41476 -0.00903 0.00000 0.00000 0.00000 - C 1.72283 -0.04003 1.83283 0.02338 0.06706 -0.07456 -1989.02719 983.78561 120.62200 -0.00175 0.00000 0.00000 0.00000 - C 2.59400 1.05774 2.63409 0.05222 -0.12456 0.01906 -1174.99463 1365.11118 432.13468 -0.01054 0.00000 0.00000 0.00000 - C 1.76528 1.79679 3.56965 -0.06451 0.03066 -0.01902 -429.53440 812.35869 -1319.10817 0.01306 0.00000 0.00000 0.00000 - C 2.59809 2.66569 4.40453 0.05662 0.01493 0.06372 242.66059 670.41642 -668.59961 -0.00399 0.00000 0.00000 0.00000 - C 1.83881 1.75023 0.08412 0.00517 0.02535 -0.05535 907.13740 -1173.51390 1623.66435 0.00008 0.00000 0.00000 0.00000 - C 2.76840 2.67261 0.85365 0.00119 -0.01113 0.06735 -1493.32166 160.09095 -922.49694 -0.00169 0.00000 0.00000 0.00000 - C 1.78468 3.49599 1.76211 0.00000 0.00186 -0.03221 745.85768 -1559.77034 -152.41723 0.00306 0.00000 0.00000 0.00000 - C 2.62355 4.45571 2.60851 0.03031 -0.03318 0.05003 -540.92270 75.42783 1631.50153 -0.00281 0.00000 0.00000 0.00000 - C 3.72857 1.72725 1.91680 -0.06001 0.05663 -0.11046 127.20414 -762.18141 1249.18490 -0.01832 0.00000 0.00000 0.00000 - C 4.53105 2.66467 2.74222 -0.01819 -0.01749 0.05244 463.30399 -483.43265 243.61600 0.01223 0.00000 0.00000 0.00000 - C 3.56581 0.00510 -0.00955 -0.02921 0.00115 -0.02445 1373.61732 -201.76909 -1068.47557 0.00003 0.00000 0.00000 0.00000 - C 4.48368 0.85389 0.85690 0.01322 -0.02000 0.05972 924.31590 -473.66141 542.11858 0.00307 0.00000 0.00000 0.00000 -16 -time= 457.000 (fs) Energy= -92.27819 (Hartree) Temperature= 1188.650 (Given Temp.= 680.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05018 3.60322 3.49516 -0.01220 0.03255 -0.00189 -308.36522 -607.47509 -310.74477 0.00863 0.00000 0.00000 0.00000 - C 0.87566 4.48806 4.40632 -0.02674 -0.06949 0.06353 1092.09986 1558.79562 -886.23866 0.00080 0.00000 0.00000 0.00000 - C -0.02468 1.75918 1.77694 -0.03814 0.02439 -0.05462 161.18536 -127.71401 611.67552 0.00468 0.00000 0.00000 0.00000 - C 0.80272 2.65031 2.64830 0.03992 0.01562 0.00592 -117.08925 -181.81303 -1156.11915 -0.00708 0.00000 0.00000 0.00000 - C 1.70337 -0.02711 1.83094 0.03900 0.06082 -0.07605 -1946.41538 1291.99843 -188.76749 -0.00178 0.00000 0.00000 0.00000 - C 2.58411 1.06655 2.63933 0.05496 -0.13275 0.01141 -988.93399 880.63117 523.82182 -0.00865 0.00000 0.00000 0.00000 - C 1.75816 1.80642 3.55529 -0.05947 0.03085 0.00158 -712.12755 963.23855 -1435.57012 0.01517 0.00000 0.00000 0.00000 - C 2.60295 2.67321 4.40033 0.04872 0.01422 0.06123 486.43288 751.44339 -420.21496 -0.00470 0.00000 0.00000 0.00000 - C 1.84834 1.73923 0.09849 0.00092 0.03937 -0.06807 953.65675 -1099.93408 1436.47573 0.00017 0.00000 0.00000 0.00000 - C 2.75310 2.67378 0.84699 0.02064 -0.01492 0.07445 -1529.98570 117.71613 -665.91998 0.00335 0.00000 0.00000 0.00000 - C 1.79234 3.48004 1.75919 -0.00812 0.01660 -0.02706 766.23355 -1595.32257 -291.83242 0.00040 0.00000 0.00000 0.00000 - C 2.61926 4.45509 2.62737 0.04326 -0.04243 0.03334 -429.14872 -61.70580 1886.25220 -0.00510 0.00000 0.00000 0.00000 - C 3.72736 1.72179 1.92501 -0.05750 0.05612 -0.11022 -121.10774 -546.08644 820.59349 -0.02030 0.00000 0.00000 0.00000 - C 4.53505 2.65897 2.74692 -0.01846 -0.01583 0.04639 399.58265 -570.31251 470.02417 0.00958 0.00000 0.00000 0.00000 - C 3.57869 0.00308 -0.02156 -0.03329 0.00133 -0.00600 1288.93737 -202.67845 -1200.73931 0.00305 0.00000 0.00000 0.00000 - C 4.49373 0.84818 0.86497 0.00752 -0.01644 0.04631 1005.04511 -570.78130 807.30394 0.00178 0.00000 0.00000 0.00000 -16 -time= 458.000 (fs) Energy= -92.27125 (Hartree) Temperature= 1146.765 (Given Temp.= 680.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05386 3.59836 3.49189 -0.01281 0.03898 -0.00450 -367.52416 -486.57554 -326.59786 0.00411 0.00000 0.00000 0.00000 - C 0.88573 4.50113 4.39990 -0.04514 -0.08297 0.07377 1007.48253 1307.27768 -642.70753 0.00155 0.00000 0.00000 0.00000 - C -0.02462 1.75889 1.78092 -0.04208 0.02709 -0.05814 5.31021 -28.83852 398.40519 0.00566 0.00000 0.00000 0.00000 - C 0.80319 2.64910 2.63670 0.03632 0.01380 0.00986 46.82271 -121.02644 -1160.63233 -0.00477 0.00000 0.00000 0.00000 - C 1.68504 -0.01132 1.82582 0.05316 0.05022 -0.07077 -1832.63016 1579.31891 -512.01360 -0.00246 0.00000 0.00000 0.00000 - C 2.57627 1.07002 2.64518 0.05547 -0.13453 0.00344 -784.10425 347.10068 584.76822 -0.00552 0.00000 0.00000 0.00000 - C 1.74837 1.81759 3.54064 -0.04879 0.02766 0.02241 -979.40314 1116.75737 -1465.30550 0.01620 0.00000 0.00000 0.00000 - C 2.60998 2.68151 4.39859 0.03778 0.01344 0.05448 702.45940 829.97993 -174.55156 -0.00520 0.00000 0.00000 0.00000 - C 1.85816 1.72960 0.11036 -0.00376 0.05046 -0.07646 981.37252 -962.90754 1187.73320 0.00061 0.00000 0.00000 0.00000 - C 2.73828 2.67437 0.84328 0.03961 -0.01820 0.07699 -1482.50416 58.22363 -371.10800 0.00800 0.00000 0.00000 0.00000 - C 1.79986 3.46437 1.75507 -0.01614 0.03112 -0.01828 751.35712 -1566.16884 -412.56553 -0.00185 0.00000 0.00000 0.00000 - C 2.61667 4.45268 2.64811 0.05451 -0.04919 0.01347 -259.16154 -240.93213 2073.49393 -0.00785 0.00000 0.00000 0.00000 - C 3.72371 1.71854 1.92881 -0.05439 0.05316 -0.10490 -365.18806 -324.92121 379.79681 -0.02193 0.00000 0.00000 0.00000 - C 4.53837 2.65246 2.75368 -0.01770 -0.01190 0.03344 332.12574 -651.01266 676.06393 0.00679 0.00000 0.00000 0.00000 - C 3.59051 0.00105 -0.03412 -0.03542 0.00062 0.01568 1181.89503 -202.22553 -1256.30620 0.00604 0.00000 0.00000 0.00000 - C 4.50435 0.84164 0.87519 -0.00017 -0.01007 0.02957 1061.69019 -654.04980 1021.52683 0.00062 0.00000 0.00000 0.00000 -16 -time= 459.000 (fs) Energy= -92.26585 (Hartree) Temperature= 1117.196 (Given Temp.= 680.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05816 3.59501 3.48836 -0.01197 0.04159 -0.00531 -429.67547 -334.69453 -352.96879 -0.00083 0.00000 0.00000 0.00000 - C 0.89415 4.51103 4.39641 -0.06068 -0.09013 0.07822 841.82203 990.51967 -349.04599 0.00231 0.00000 0.00000 0.00000 - C -0.02633 1.75973 1.78256 -0.04366 0.02796 -0.05774 -170.66943 83.87535 164.42355 0.00665 0.00000 0.00000 0.00000 - C 0.80518 2.64844 2.62523 0.02965 0.01267 0.01186 199.69483 -66.01194 -1146.18025 -0.00233 0.00000 0.00000 0.00000 - C 1.66852 0.00694 1.81762 0.06619 0.03548 -0.05895 -1652.71370 1825.86712 -819.82824 -0.00320 0.00000 0.00000 0.00000 - C 2.57057 1.06795 2.65130 0.05324 -0.12910 -0.00417 -570.30365 -207.43431 612.64525 -0.00171 0.00000 0.00000 0.00000 - C 1.73631 1.83017 3.52658 -0.03253 0.02017 0.04169 -1206.15781 1258.25717 -1405.40707 0.01631 0.00000 0.00000 0.00000 - C 2.61874 2.69056 4.39908 0.02459 0.01286 0.04449 876.55259 905.42754 49.23869 -0.00554 0.00000 0.00000 0.00000 - C 1.86804 1.72186 0.11932 -0.00991 0.05757 -0.07978 988.15147 -774.01302 895.32196 0.00139 0.00000 0.00000 0.00000 - C 2.72476 2.67420 0.84270 0.05767 -0.02129 0.07499 -1351.17145 -16.45551 -57.67715 0.01172 0.00000 0.00000 0.00000 - C 1.80687 3.44965 1.75008 -0.02363 0.04462 -0.00651 701.06220 -1472.07727 -498.55142 -0.00336 0.00000 0.00000 0.00000 - C 2.61630 4.44816 2.66988 0.06332 -0.05273 -0.00841 -37.30070 -452.15404 2177.65044 -0.01121 0.00000 0.00000 0.00000 - C 3.71770 1.71744 1.92831 -0.05096 0.04807 -0.09531 -601.20049 -109.99507 -50.16620 -0.02282 0.00000 0.00000 0.00000 - C 4.54103 2.64530 2.76200 -0.01653 -0.00627 0.01468 265.62266 -715.73010 831.49993 0.00388 0.00000 0.00000 0.00000 - C 3.60112 -0.00099 -0.04632 -0.03558 -0.00092 0.03905 1060.92029 -204.22029 -1219.71329 0.00940 0.00000 0.00000 0.00000 - C 4.51520 0.83453 0.88688 -0.00938 -0.00100 0.01101 1085.36664 -711.16077 1168.75857 -0.00068 0.00000 0.00000 0.00000 -16 -time= 460.000 (fs) Energy= -92.26173 (Hartree) Temperature= 1101.452 (Given Temp.= 679.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06304 3.59333 3.48454 -0.00935 0.04045 -0.00400 -488.67563 -167.84641 -382.53190 -0.00605 0.00000 0.00000 0.00000 - C 0.90021 4.51738 4.39611 -0.07210 -0.09000 0.07570 606.02625 634.86332 -29.53075 0.00340 0.00000 0.00000 0.00000 - C -0.02990 1.76176 1.78183 -0.04262 0.02671 -0.05368 -356.62783 202.58126 -73.29949 0.00735 0.00000 0.00000 0.00000 - C 0.80846 2.64829 2.61403 0.02013 0.01236 0.01212 327.79507 -14.35857 -1120.66279 -0.00001 0.00000 0.00000 0.00000 - C 1.65441 0.02706 1.80679 0.07860 0.01715 -0.04155 -1410.81799 2012.55309 -1083.28463 -0.00381 0.00000 0.00000 0.00000 - C 2.56697 1.06044 2.65738 0.04785 -0.11613 -0.01124 -359.80683 -751.05076 608.12444 0.00229 0.00000 0.00000 0.00000 - C 1.72264 1.84386 3.51398 -0.01158 0.00831 0.05811 -1367.32298 1369.07616 -1260.68442 0.01550 0.00000 0.00000 0.00000 - C 2.62872 2.70034 4.40144 0.00993 0.01260 0.03221 997.72250 978.27983 236.21011 -0.00562 0.00000 0.00000 0.00000 - C 1.87771 1.71636 0.12512 -0.01822 0.06011 -0.07785 967.52508 -549.63738 580.84916 0.00211 0.00000 0.00000 0.00000 - C 2.71338 2.67314 0.84524 0.07416 -0.02427 0.06886 -1138.53536 -105.62763 254.44856 0.01453 0.00000 0.00000 0.00000 - C 1.81304 3.43649 1.74472 -0.02993 0.05624 0.00739 617.11839 -1316.42063 -536.16268 -0.00405 0.00000 0.00000 0.00000 - C 2.61856 4.44134 2.69176 0.06872 -0.05264 -0.03079 226.50939 -681.84116 2188.28159 -0.01491 0.00000 0.00000 0.00000 - C 3.70943 1.71833 1.92381 -0.04726 0.04106 -0.08250 -826.69918 88.65133 -449.34974 -0.02255 0.00000 0.00000 0.00000 - C 4.54305 2.63774 2.77110 -0.01571 0.00036 -0.00788 202.19138 -756.83694 910.34906 0.00079 0.00000 0.00000 0.00000 - C 3.61047 -0.00311 -0.05714 -0.03353 -0.00318 0.06248 934.59138 -212.22842 -1082.10501 0.01319 0.00000 0.00000 0.00000 - C 4.52589 0.82723 0.89927 -0.01967 0.01042 -0.00791 1069.00638 -730.15709 1239.34852 -0.00218 0.00000 0.00000 0.00000 -16 -time= 461.000 (fs) Energy= -92.25828 (Hartree) Temperature= 1094.069 (Given Temp.= 679.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06841 3.59331 3.48047 -0.00471 0.03576 -0.00054 -536.83040 -2.09944 -406.35094 -0.01124 0.00000 0.00000 0.00000 - C 0.90338 4.52010 4.39897 -0.07895 -0.08241 0.06584 316.74567 271.38799 285.98843 0.00485 0.00000 0.00000 0.00000 - C -0.03531 1.76494 1.77885 -0.03884 0.02319 -0.04655 -541.15219 318.03798 -298.61699 0.00770 0.00000 0.00000 0.00000 - C 0.81264 2.64866 2.60312 0.00841 0.01295 0.01107 418.19213 37.08384 -1091.23061 0.00205 0.00000 0.00000 0.00000 - C 1.64331 0.04829 1.79402 0.09045 -0.00410 -0.01989 -1109.40070 2122.49326 -1277.14977 -0.00427 0.00000 0.00000 0.00000 - C 2.56531 1.04794 2.66311 0.03934 -0.09600 -0.01781 -166.78600 -1249.89952 572.91974 0.00599 0.00000 0.00000 0.00000 - C 1.70822 1.85816 3.50356 0.01216 -0.00705 0.07096 -1441.50297 1429.89534 -1041.96639 0.01383 0.00000 0.00000 0.00000 - C 2.63930 2.71084 4.40519 -0.00512 0.01279 0.01885 1058.29565 1049.57240 375.27184 -0.00535 0.00000 0.00000 0.00000 - C 1.88681 1.71327 0.12780 -0.02834 0.05788 -0.07117 910.02893 -309.06560 267.09713 0.00231 0.00000 0.00000 0.00000 - C 2.70487 2.67106 0.85071 0.08773 -0.02696 0.05924 -850.49645 -208.81465 546.83736 0.01641 0.00000 0.00000 0.00000 - C 1.81808 3.42542 1.73957 -0.03420 0.06528 0.02218 504.07258 -1106.58953 -515.37632 -0.00397 0.00000 0.00000 0.00000 - C 2.62374 4.43220 2.71278 0.07008 -0.04871 -0.05203 517.79461 -914.40571 2101.51645 -0.01826 0.00000 0.00000 0.00000 - C 3.69903 1.72095 1.91579 -0.04304 0.03225 -0.06742 -1039.50627 261.82933 -802.07863 -0.02098 0.00000 0.00000 0.00000 - C 4.54445 2.63004 2.78005 -0.01585 0.00717 -0.03182 140.63240 -769.61070 894.87985 -0.00223 0.00000 0.00000 0.00000 - C 3.61859 -0.00541 -0.06556 -0.02932 -0.00605 0.08419 812.54049 -229.39256 -841.75920 0.01702 0.00000 0.00000 0.00000 - C 4.53597 0.82023 0.91157 -0.03056 0.02330 -0.02570 1007.37253 -700.42241 1230.01803 -0.00386 0.00000 0.00000 0.00000 -16 -time= 462.000 (fs) Energy= -92.25501 (Hartree) Temperature= 1087.416 (Given Temp.= 679.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07406 3.59478 3.47632 0.00211 0.02784 0.00491 -565.44112 147.14112 -415.39587 -0.01592 0.00000 0.00000 0.00000 - C 0.90331 4.51942 4.40463 -0.08158 -0.06795 0.04923 -6.83933 -67.43526 565.56586 0.00661 0.00000 0.00000 0.00000 - C -0.04243 1.76914 1.77387 -0.03245 0.01739 -0.03699 -712.13160 420.34404 -497.65940 0.00746 0.00000 0.00000 0.00000 - C 0.81725 2.64958 2.59248 -0.00446 0.01426 0.00944 460.58934 91.90602 -1063.52110 0.00368 0.00000 0.00000 0.00000 - C 1.63581 0.06971 1.78020 0.10107 -0.02716 0.00421 -750.95989 2141.81940 -1381.74168 -0.00412 0.00000 0.00000 0.00000 - C 2.56525 1.03122 2.66820 0.02836 -0.06989 -0.02426 -5.38829 -1671.33636 508.57673 0.00904 0.00000 0.00000 0.00000 - C 1.69407 1.87241 3.49592 0.03614 -0.02425 0.07992 -1415.20149 1425.09993 -763.70908 0.01149 0.00000 0.00000 0.00000 - C 2.64985 2.72205 4.40980 -0.01960 0.01317 0.00553 1055.18843 1121.01564 460.43127 -0.00492 0.00000 0.00000 0.00000 - C 1.89489 1.71255 0.12755 -0.03910 0.05127 -0.06096 807.56855 -72.81470 -24.95282 0.00193 0.00000 0.00000 0.00000 - C 2.69988 2.66781 0.85875 0.09692 -0.02890 0.04693 -498.98791 -324.62486 803.35673 0.01730 0.00000 0.00000 0.00000 - C 1.82178 3.41689 1.73525 -0.03566 0.07126 0.03646 370.26104 -853.09294 -431.51876 -0.00338 0.00000 0.00000 0.00000 - C 2.63193 4.42087 2.73198 0.06673 -0.04101 -0.07054 819.03618 -1132.95129 1920.56310 -0.02061 0.00000 0.00000 0.00000 - C 3.68667 1.72496 1.90483 -0.03784 0.02190 -0.05090 -1236.50740 400.95729 -1096.72686 -0.01818 0.00000 0.00000 0.00000 - C 4.54523 2.62251 2.78783 -0.01706 0.01383 -0.05471 77.12916 -752.64274 777.64706 -0.00521 0.00000 0.00000 0.00000 - C 3.62564 -0.00799 -0.07061 -0.02289 -0.00933 0.10244 704.33443 -258.34738 -504.92455 0.02051 0.00000 0.00000 0.00000 - C 4.54494 0.81408 0.92301 -0.04118 0.03652 -0.04131 897.34990 -615.03791 1144.00936 -0.00569 0.00000 0.00000 0.00000 -16 -time= 463.000 (fs) Energy= -92.25191 (Hartree) Temperature= 1077.590 (Given Temp.= 678.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07972 3.59744 3.47231 0.01095 0.01712 0.01197 -565.08836 265.64120 -401.09620 -0.01977 0.00000 0.00000 0.00000 - C 0.89984 4.51591 4.41242 -0.08082 -0.04833 0.02756 -346.67422 -351.24489 779.38883 0.00888 0.00000 0.00000 0.00000 - C -0.05101 1.77413 1.76728 -0.02398 0.00964 -0.02577 -858.00090 499.42193 -659.13255 0.00637 0.00000 0.00000 0.00000 - C 0.82174 2.65111 2.58208 -0.01719 0.01590 0.00822 449.12577 152.98051 -1040.15935 0.00486 0.00000 0.00000 0.00000 - C 1.63239 0.09032 1.76635 0.10956 -0.05081 0.02870 -341.17722 2061.41766 -1385.01917 -0.00327 0.00000 0.00000 0.00000 - C 2.56638 1.01135 2.67235 0.01599 -0.03980 -0.03064 112.81206 -1987.55062 415.37818 0.01139 0.00000 0.00000 0.00000 - C 1.68121 1.88587 3.49150 0.05757 -0.04107 0.08481 -1285.96468 1345.96385 -442.18359 0.00859 0.00000 0.00000 0.00000 - C 2.65975 2.73398 4.41470 -0.03264 0.01334 -0.00665 989.64695 1193.13309 490.58388 -0.00437 0.00000 0.00000 0.00000 - C 1.90146 1.71395 0.12475 -0.04881 0.04110 -0.04878 657.07038 139.94785 -279.12714 0.00090 0.00000 0.00000 0.00000 - C 2.69886 2.66331 0.86886 0.10012 -0.02938 0.03296 -102.67933 -449.65592 1011.21534 0.01714 0.00000 0.00000 0.00000 - C 1.82406 3.41120 1.73239 -0.03372 0.07400 0.04858 227.44166 -568.91190 -286.00528 -0.00278 0.00000 0.00000 0.00000 - C 2.64303 4.40766 2.74854 0.05851 -0.02968 -0.08510 1109.57671 -1320.71946 1655.97272 -0.02144 0.00000 0.00000 0.00000 - C 3.67254 1.72994 1.89157 -0.03145 0.01042 -0.03373 -1412.75089 498.55320 -1325.24224 -0.01429 0.00000 0.00000 0.00000 - C 4.54530 2.61545 2.79344 -0.01902 0.02003 -0.07438 7.34706 -706.16139 561.67027 -0.00830 0.00000 0.00000 0.00000 - C 3.63184 -0.01100 -0.07146 -0.01468 -0.01261 0.11560 619.76855 -300.86094 -85.67606 0.02339 0.00000 0.00000 0.00000 - C 4.55234 0.80936 0.93290 -0.05067 0.04880 -0.05372 739.54645 -471.95416 989.43236 -0.00730 0.00000 0.00000 0.00000 -16 -time= 464.000 (fs) Energy= -92.24963 (Hartree) Temperature= 1069.091 (Given Temp.= 678.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08499 3.60084 3.46874 0.02133 0.00436 0.01999 -526.94527 340.79045 -356.53192 -0.02255 0.00000 0.00000 0.00000 - C 0.89297 4.51034 4.42147 -0.07723 -0.02607 0.00343 -687.59554 -556.70744 904.57479 0.01159 0.00000 0.00000 0.00000 - C -0.06070 1.77960 1.75953 -0.01416 0.00072 -0.01369 -969.17448 546.55408 -775.07014 0.00462 0.00000 0.00000 0.00000 - C 0.82558 2.65333 2.57188 -0.02840 0.01720 0.00851 383.62415 221.52761 -1019.70380 0.00557 0.00000 0.00000 0.00000 - C 1.63350 0.10910 1.75351 0.11458 -0.07333 0.05146 110.35190 1877.72531 -1283.90418 -0.00196 0.00000 0.00000 0.00000 - C 2.56819 0.98956 2.67529 0.00364 -0.00805 -0.03636 180.94515 -2179.28544 293.48737 0.01315 0.00000 0.00000 0.00000 - C 1.67057 1.89781 3.49055 0.07410 -0.05551 0.08530 -1063.40625 1193.27702 -94.99827 0.00516 0.00000 0.00000 0.00000 - C 2.66842 2.74663 4.41940 -0.04362 0.01253 -0.01674 867.01973 1264.86853 469.52143 -0.00376 0.00000 0.00000 0.00000 - C 1.90609 1.71708 0.11990 -0.05576 0.02844 -0.03629 462.71997 313.19976 -485.75235 -0.00068 0.00000 0.00000 0.00000 - C 2.70198 2.65754 0.88048 0.09596 -0.02759 0.01802 312.72714 -577.58045 1161.94436 0.01623 0.00000 0.00000 0.00000 - C 1.82496 3.40852 1.73152 -0.02801 0.07353 0.05706 90.20501 -268.13010 -87.52670 -0.00230 0.00000 0.00000 0.00000 - C 2.65671 4.39305 2.76178 0.04573 -0.01525 -0.09499 1367.94337 -1461.48066 1323.91826 -0.02095 0.00000 0.00000 0.00000 - C 3.65692 1.73543 1.87674 -0.02341 -0.00162 -0.01653 -1562.35904 548.90065 -1483.16486 -0.00963 0.00000 0.00000 0.00000 - C 4.54458 2.60913 2.79604 -0.02107 0.02576 -0.08917 -71.62987 -631.83757 259.68223 -0.01136 0.00000 0.00000 0.00000 - C 3.63751 -0.01457 -0.06752 -0.00549 -0.01538 0.12224 567.00811 -357.02197 394.42961 0.02540 0.00000 0.00000 0.00000 - C 4.55772 0.80661 0.94070 -0.05817 0.05906 -0.06225 538.56592 -274.79980 779.09419 -0.00852 0.00000 0.00000 0.00000 -16 -time= 465.000 (fs) Energy= -92.24927 (Hartree) Temperature= 1074.386 (Given Temp.= 678.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08943 3.60448 3.46597 0.03229 -0.00935 0.02813 -444.31253 363.12937 -277.49701 -0.02419 0.00000 0.00000 0.00000 - C 0.88280 4.50363 4.43076 -0.07082 -0.00421 -0.01992 -1016.64469 -671.18224 929.21423 0.01437 0.00000 0.00000 0.00000 - C -0.07109 1.78516 1.75112 -0.00389 -0.00841 -0.00172 -1039.21596 556.14839 -840.91354 0.00240 0.00000 0.00000 0.00000 - C 0.82828 2.65629 2.56192 -0.03684 0.01755 0.01143 269.93917 295.91788 -996.02649 0.00591 0.00000 0.00000 0.00000 - C 1.63938 0.12504 1.74267 0.11419 -0.09283 0.06994 588.06027 1594.66054 -1084.66098 -0.00040 0.00000 0.00000 0.00000 - C 2.57017 0.96718 2.67674 -0.00732 0.02309 -0.04048 198.16445 -2237.46434 145.65674 0.01466 0.00000 0.00000 0.00000 - C 1.66290 1.90757 3.49314 0.08419 -0.06607 0.08101 -767.50711 976.47209 258.61339 0.00105 0.00000 0.00000 0.00000 - C 2.67538 2.75995 4.42345 -0.05199 0.00973 -0.02382 695.60311 1331.80430 405.32045 -0.00293 0.00000 0.00000 0.00000 - C 1.90845 1.72143 0.11347 -0.05903 0.01450 -0.02480 236.17755 435.35490 -642.24037 -0.00240 0.00000 0.00000 0.00000 - C 2.70914 2.65055 0.89298 0.08362 -0.02277 0.00245 715.34216 -698.63642 1250.20843 0.01496 0.00000 0.00000 0.00000 - C 1.82471 3.40887 1.73300 -0.01883 0.07020 0.06082 -25.23078 34.85355 148.73833 -0.00192 0.00000 0.00000 0.00000 - C 2.67244 4.37763 2.77122 0.02934 0.00119 -0.09986 1573.81189 -1541.37184 944.13005 -0.01955 0.00000 0.00000 0.00000 - C 3.64014 1.74092 1.86105 -0.01352 -0.01382 0.00020 -1677.65641 548.78505 -1568.91661 -0.00514 0.00000 0.00000 0.00000 - C 4.54298 2.60382 2.79496 -0.02236 0.03088 -0.09802 -160.06455 -531.65800 -108.10501 -0.01395 0.00000 0.00000 0.00000 - C 3.64301 -0.01882 -0.05845 0.00361 -0.01683 0.12113 550.66803 -424.76430 907.28951 0.02616 0.00000 0.00000 0.00000 - C 4.56075 0.80629 0.94599 -0.06282 0.06640 -0.06639 302.86539 -32.04895 529.18888 -0.00904 0.00000 0.00000 0.00000 -16 -time= 466.000 (fs) Energy= -92.25171 (Hartree) Temperature= 1108.019 (Given Temp.= 677.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09257 3.60776 3.46434 0.04248 -0.02260 0.03536 -314.41094 327.96017 -163.33769 -0.02464 0.00000 0.00000 0.00000 - C 0.86959 4.49668 4.43931 -0.06063 0.01435 -0.03931 -1320.60059 -694.92289 855.39039 0.01676 0.00000 0.00000 0.00000 - C -0.08175 1.79043 1.74256 0.00589 -0.01673 0.00936 -1065.32715 526.76279 -856.16563 0.00020 0.00000 0.00000 0.00000 - C 0.82947 2.66001 2.55234 -0.04170 0.01649 0.01754 119.53861 371.86959 -958.14637 0.00599 0.00000 0.00000 0.00000 - C 1.65006 0.13729 1.73462 0.10634 -0.10711 0.08154 1068.17856 1224.55430 -804.58858 0.00131 0.00000 0.00000 0.00000 - C 2.57187 0.94555 2.67653 -0.01537 0.05132 -0.04176 169.72518 -2162.90624 -21.13618 0.01581 0.00000 0.00000 0.00000 - C 1.65865 1.91469 3.49911 0.08726 -0.07195 0.07180 -425.09012 711.59395 597.63708 -0.00355 0.00000 0.00000 0.00000 - C 2.68024 2.77380 4.42655 -0.05754 0.00396 -0.02720 486.37652 1385.25763 310.24996 -0.00205 0.00000 0.00000 0.00000 - C 1.90838 1.72643 0.10596 -0.05850 0.00057 -0.01523 -6.75273 499.98848 -751.48215 -0.00377 0.00000 0.00000 0.00000 - C 2.71983 2.64255 0.90570 0.06333 -0.01449 -0.01347 1069.66645 -799.76839 1272.37828 0.01370 0.00000 0.00000 0.00000 - C 1.82367 3.41214 1.73703 -0.00710 0.06470 0.05946 -103.66482 327.03397 402.80803 -0.00165 0.00000 0.00000 0.00000 - C 2.68955 4.36212 2.77661 0.01116 0.01804 -0.09930 1710.88631 -1551.06734 538.34259 -0.01769 0.00000 0.00000 0.00000 - C 3.62264 1.74589 1.84522 -0.00146 -0.02575 0.01634 -1749.92282 496.85472 -1583.21252 -0.00150 0.00000 0.00000 0.00000 - C 4.54044 2.59973 2.78980 -0.02208 0.03516 -0.10036 -254.46227 -408.30280 -516.38175 -0.01593 0.00000 0.00000 0.00000 - C 3.64872 -0.02380 -0.04425 0.01131 -0.01620 0.11150 571.02676 -498.57542 1419.20658 0.02566 0.00000 0.00000 0.00000 - C 4.56120 0.80873 0.94857 -0.06397 0.07017 -0.06575 44.83305 243.66747 258.43796 -0.00864 0.00000 0.00000 0.00000 -16 -time= 467.000 (fs) Energy= -92.25696 (Hartree) Temperature= 1177.051 (Given Temp.= 677.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09398 3.61012 3.46416 0.05052 -0.03400 0.04064 -140.33389 236.69224 -17.95000 -0.02406 0.00000 0.00000 0.00000 - C 0.85377 4.49028 4.44630 -0.04591 0.02763 -0.05275 -1582.11922 -640.65147 698.62901 0.01843 0.00000 0.00000 0.00000 - C -0.09223 1.79504 1.73432 0.01449 -0.02329 0.01893 -1048.81342 461.36713 -823.97768 -0.00166 0.00000 0.00000 0.00000 - C 0.82895 2.66444 2.54341 -0.04258 0.01386 0.02663 -52.47853 443.15955 -892.75067 0.00589 0.00000 0.00000 0.00000 - C 1.66524 0.14518 1.72990 0.08949 -0.11485 0.08455 1517.78548 789.35457 -472.43586 0.00292 0.00000 0.00000 0.00000 - C 2.57294 0.92589 2.67459 -0.01923 0.07462 -0.03894 107.37044 -1966.34139 -194.75265 0.01634 0.00000 0.00000 0.00000 - C 1.65799 1.91887 3.50811 0.08368 -0.07313 0.05786 -66.00961 418.39828 900.03263 -0.00815 0.00000 0.00000 0.00000 - C 2.68276 2.78792 4.42855 -0.06010 -0.00542 -0.02646 251.41232 1412.24628 199.57644 -0.00138 0.00000 0.00000 0.00000 - C 1.90589 1.73149 0.09775 -0.05482 -0.01209 -0.00827 -249.45278 506.17842 -820.55929 -0.00425 0.00000 0.00000 0.00000 - C 2.73324 2.63389 0.91796 0.03649 -0.00305 -0.02957 1340.76523 -865.98705 1226.02689 0.01257 0.00000 0.00000 0.00000 - C 1.82233 3.41812 1.74356 0.00577 0.05791 0.05324 -133.75016 598.05459 652.50194 -0.00140 0.00000 0.00000 0.00000 - C 2.70726 4.34724 2.77791 -0.00695 0.03379 -0.09338 1770.35320 -1487.96196 130.18135 -0.01569 0.00000 0.00000 0.00000 - C 3.60495 1.74983 1.82994 0.01253 -0.03690 0.03145 -1769.11997 393.78897 -1527.54987 0.00141 0.00000 0.00000 0.00000 - C 4.53696 2.59708 2.78043 -0.01965 0.03810 -0.09613 -347.89458 -265.45230 -936.98155 -0.01733 0.00000 0.00000 0.00000 - C 3.65495 -0.02950 -0.02533 0.01651 -0.01287 0.09305 622.46525 -569.60440 1892.63840 0.02392 0.00000 0.00000 0.00000 - C 4.55900 0.81409 0.94845 -0.06132 0.07014 -0.06023 -220.17976 536.75853 -12.62910 -0.00756 0.00000 0.00000 0.00000 -16 -time= 468.000 (fs) Energy= -92.26373 (Hartree) Temperature= 1272.361 (Given Temp.= 677.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09329 3.61109 3.46566 0.05500 -0.04227 0.04311 68.65371 96.89615 150.26214 -0.02247 0.00000 0.00000 0.00000 - C 0.83597 4.48498 4.45113 -0.02641 0.03514 -0.05963 -1780.49574 -529.60437 483.46869 0.01904 0.00000 0.00000 0.00000 - C -0.10217 1.79871 1.72682 0.02135 -0.02754 0.02654 -993.99393 367.14926 -750.02308 -0.00296 0.00000 0.00000 0.00000 - C 0.82666 2.66947 2.53554 -0.03959 0.00979 0.03785 -228.96552 502.83436 -787.22976 0.00577 0.00000 0.00000 0.00000 - C 1.68421 0.14836 1.72865 0.06362 -0.11554 0.07888 1897.01716 317.28964 -124.57042 0.00419 0.00000 0.00000 0.00000 - C 2.57323 0.90921 2.67101 -0.01814 0.09156 -0.03117 28.49376 -1667.47553 -357.35932 0.01644 0.00000 0.00000 0.00000 - C 1.66080 1.92004 3.51956 0.07451 -0.07007 0.03987 280.80052 117.32431 1144.46604 -0.01247 0.00000 0.00000 0.00000 - C 2.68279 2.80189 4.42946 -0.05961 -0.01855 -0.02180 3.89207 1397.09067 90.76793 -0.00096 0.00000 0.00000 0.00000 - C 1.90111 1.73608 0.08916 -0.04897 -0.02257 -0.00407 -477.73747 458.60428 -859.32186 -0.00373 0.00000 0.00000 0.00000 - C 2.74823 2.62506 0.92906 0.00541 0.01076 -0.04542 1499.35358 -883.31407 1109.74213 0.01158 0.00000 0.00000 0.00000 - C 1.82123 3.42653 1.75232 0.01806 0.05062 0.04310 -110.26057 841.14906 876.49503 -0.00071 0.00000 0.00000 0.00000 - C 2.72477 4.33369 2.77535 -0.02332 0.04722 -0.08236 1751.15308 -1355.83063 -256.40396 -0.01411 0.00000 0.00000 0.00000 - C 3.58769 1.75225 1.81589 0.02802 -0.04653 0.04510 -1726.20457 242.78022 -1405.36464 0.00362 0.00000 0.00000 0.00000 - C 4.53265 2.59599 2.76702 -0.01479 0.03919 -0.08557 -430.91621 -109.03497 -1340.55700 -0.01814 0.00000 0.00000 0.00000 - C 3.66189 -0.03576 -0.00245 0.01851 -0.00669 0.06631 694.44925 -626.08646 2288.17598 0.02108 0.00000 0.00000 0.00000 - C 4.55425 0.82240 0.94582 -0.05480 0.06627 -0.04996 -475.23911 830.22808 -262.54790 -0.00619 0.00000 0.00000 0.00000 -16 -time= 469.000 (fs) Energy= -92.26975 (Hartree) Temperature= 1367.263 (Given Temp.= 676.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09032 3.61031 3.46895 0.05498 -0.04680 0.04227 296.78853 -78.04967 328.91452 -0.01979 0.00000 0.00000 0.00000 - C 0.81703 4.48112 4.45351 -0.00334 0.03772 -0.06093 -1893.98631 -385.66933 237.63990 0.01827 0.00000 0.00000 0.00000 - C -0.11125 1.80125 1.72039 0.02617 -0.02928 0.03205 -907.81329 253.86037 -642.24168 -0.00353 0.00000 0.00000 0.00000 - C 0.82273 2.67491 2.52921 -0.03310 0.00477 0.04977 -393.15085 544.42529 -632.73122 0.00565 0.00000 0.00000 0.00000 - C 1.70586 0.14675 1.73066 0.03043 -0.10994 0.06599 2165.43209 -160.42572 201.44865 0.00536 0.00000 0.00000 0.00000 - C 2.57276 0.89629 2.66614 -0.01201 0.10148 -0.01837 -46.21959 -1292.79726 -487.50035 0.01604 0.00000 0.00000 0.00000 - C 1.66670 1.91832 3.53268 0.06127 -0.06344 0.01909 590.23972 -172.65638 1312.16117 -0.01616 0.00000 0.00000 0.00000 - C 2.68037 2.81513 4.42946 -0.05620 -0.03469 -0.01387 -242.55053 1323.57384 0.54760 -0.00071 0.00000 0.00000 0.00000 - C 1.89430 1.73974 0.08038 -0.04209 -0.03016 -0.00266 -681.34764 366.10891 -878.52784 -0.00274 0.00000 0.00000 0.00000 - C 2.76349 2.61665 0.93830 -0.02677 0.02521 -0.05990 1525.80689 -841.18730 924.27920 0.01050 0.00000 0.00000 0.00000 - C 1.82087 3.43706 1.76289 0.02817 0.04325 0.03016 -35.45990 1052.58701 1056.92385 0.00041 0.00000 0.00000 0.00000 - C 2.74136 4.32205 2.76936 -0.03677 0.05763 -0.06699 1659.28547 -1163.96399 -598.17918 -0.01295 0.00000 0.00000 0.00000 - C 3.57155 1.75276 1.80367 0.04356 -0.05365 0.05623 -1614.21292 50.55069 -1222.37611 0.00512 0.00000 0.00000 0.00000 - C 4.52772 2.59652 2.75004 -0.00760 0.03778 -0.06951 -492.90514 52.72738 -1698.36598 -0.01818 0.00000 0.00000 0.00000 - C 3.66962 -0.04231 0.02324 0.01722 0.00188 0.03295 773.09199 -655.53868 2568.21779 0.01731 0.00000 0.00000 0.00000 - C 4.54722 0.83346 0.94112 -0.04468 0.05887 -0.03548 -702.99851 1106.45481 -470.21032 -0.00461 0.00000 0.00000 0.00000 -16 -time= 470.000 (fs) Energy= -92.27279 (Hartree) Temperature= 1428.047 (Given Temp.= 676.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08508 3.60760 3.47398 0.05018 -0.04747 0.03808 524.03445 -271.58902 503.19068 -0.01643 0.00000 0.00000 0.00000 - C 0.79796 4.47883 4.45336 0.02102 0.03688 -0.05825 -1906.32073 -229.66533 -14.57972 0.01623 0.00000 0.00000 0.00000 - C -0.11924 1.80258 1.71530 0.02894 -0.02868 0.03561 -798.85843 132.52364 -509.54237 -0.00347 0.00000 0.00000 0.00000 - C 0.81743 2.68055 2.52494 -0.02370 -0.00046 0.06081 -529.49158 563.62752 -426.81955 0.00547 0.00000 0.00000 0.00000 - C 1.72876 0.14060 1.73540 -0.00687 -0.09918 0.04870 2289.95228 -614.88873 473.86263 0.00655 0.00000 0.00000 0.00000 - C 2.57181 0.88756 2.66050 -0.00169 0.10430 -0.00152 -95.63894 -872.64770 -563.31594 0.01516 0.00000 0.00000 0.00000 - C 1.67513 1.91397 3.54658 0.04549 -0.05399 -0.00303 843.26458 -434.92211 1389.97316 -0.01890 0.00000 0.00000 0.00000 - C 2.67562 2.82692 4.42889 -0.04993 -0.05241 -0.00405 -474.47132 1179.13085 -56.98304 -0.00092 0.00000 0.00000 0.00000 - C 1.88575 1.74215 0.07148 -0.03489 -0.03457 -0.00375 -854.67440 241.03392 -889.12330 -0.00160 0.00000 0.00000 0.00000 - C 2.77764 2.60928 0.94506 -0.05681 0.03820 -0.07148 1414.32160 -736.59732 675.88584 0.00925 0.00000 0.00000 0.00000 - C 1.82169 3.44936 1.77470 0.03492 0.03604 0.01574 81.19975 1230.48297 1180.65424 0.00153 0.00000 0.00000 0.00000 - C 2.75642 4.31279 2.76062 -0.04672 0.06476 -0.04854 1506.40490 -925.14495 -874.87730 -0.01204 0.00000 0.00000 0.00000 - C 3.55722 1.75105 1.79377 0.05742 -0.05682 0.06354 -1432.88246 -171.37540 -989.34161 0.00636 0.00000 0.00000 0.00000 - C 4.52248 2.59860 2.73019 0.00135 0.03363 -0.04909 -523.78923 208.67407 -1984.71297 -0.01754 0.00000 0.00000 0.00000 - C 3.67806 -0.04879 0.05026 0.01292 0.01163 -0.00410 843.93298 -647.50992 2702.46580 0.01346 0.00000 0.00000 0.00000 - C 4.53835 0.84695 0.93495 -0.03165 0.04845 -0.01780 -886.98345 1348.86751 -616.73654 -0.00311 0.00000 0.00000 0.00000 -16 -time= 471.000 (fs) Energy= -92.27178 (Hartree) Temperature= 1430.017 (Given Temp.= 676.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07779 3.60293 3.48056 0.04104 -0.04477 0.03117 728.93149 -466.41823 658.02052 -0.01259 0.00000 0.00000 0.00000 - C 0.77985 4.47806 4.45081 0.04423 0.03382 -0.05294 -1811.76568 -76.63354 -255.07273 0.01331 0.00000 0.00000 0.00000 - C -0.12600 1.80271 1.71169 0.02981 -0.02618 0.03733 -676.17997 13.57853 -360.74196 -0.00311 0.00000 0.00000 0.00000 - C 0.81118 2.68614 2.52320 -0.01210 -0.00539 0.06948 -625.08451 559.34128 -174.38899 0.00505 0.00000 0.00000 0.00000 - C 1.75128 0.13039 1.74213 -0.04425 -0.08429 0.03007 2252.19422 -1021.67426 672.61715 0.00768 0.00000 0.00000 0.00000 - C 2.57079 0.88317 2.65483 0.01103 0.10029 0.01745 -102.22962 -438.79115 -567.48680 0.01392 0.00000 0.00000 0.00000 - C 1.68541 1.90741 3.56029 0.02869 -0.04247 -0.02494 1027.50064 -655.97461 1371.53024 -0.02064 0.00000 0.00000 0.00000 - C 2.66884 2.83650 4.42816 -0.04086 -0.06991 0.00596 -678.53373 957.96737 -73.68969 -0.00137 0.00000 0.00000 0.00000 - C 1.87580 1.74312 0.06247 -0.02779 -0.03584 -0.00667 -995.10925 97.32386 -901.15990 -0.00043 0.00000 0.00000 0.00000 - C 2.78938 2.60352 0.94884 -0.08176 0.04759 -0.07844 1174.11779 -576.03306 377.93944 0.00772 0.00000 0.00000 0.00000 - C 1.82394 3.46310 1.78710 0.03756 0.02876 0.00090 224.94845 1374.06289 1240.53862 0.00217 0.00000 0.00000 0.00000 - C 2.76950 4.30625 2.74990 -0.05327 0.06890 -0.02842 1307.46300 -654.23131 -1071.78259 -0.01120 0.00000 0.00000 0.00000 - C 3.54532 1.74699 1.78654 0.06765 -0.05435 0.06575 -1190.07008 -405.20907 -723.32787 0.00776 0.00000 0.00000 0.00000 - C 4.51732 2.60207 2.70840 0.01106 0.02686 -0.02599 -516.05108 346.47378 -2179.34741 -0.01679 0.00000 0.00000 0.00000 - C 3.68700 -0.05476 0.07700 0.00628 0.02108 -0.04126 893.79382 -596.94371 2674.23450 0.00985 0.00000 0.00000 0.00000 - C 4.52821 0.86238 0.92807 -0.01681 0.03588 0.00142 -1013.92549 1543.16125 -687.88251 -0.00133 0.00000 0.00000 0.00000 -16 -time= 472.000 (fs) Energy= -92.26712 (Hartree) Temperature= 1369.343 (Given Temp.= 675.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06887 3.59646 3.48837 0.02852 -0.03929 0.02248 892.35280 -647.30004 781.21618 -0.00828 0.00000 0.00000 0.00000 - C 0.76369 4.47869 4.44610 0.06434 0.02940 -0.04602 -1616.07535 63.25222 -471.41449 0.00982 0.00000 0.00000 0.00000 - C -0.13149 1.80177 1.70965 0.02929 -0.02220 0.03743 -548.43225 -94.36687 -204.49320 -0.00249 0.00000 0.00000 0.00000 - C 0.80448 2.69147 2.52433 0.00098 -0.00963 0.07471 -670.35655 532.91176 112.90029 0.00421 0.00000 0.00000 0.00000 - C 1.77181 0.11678 1.75004 -0.07774 -0.06599 0.01284 2052.80910 -1361.15728 791.19843 0.00880 0.00000 0.00000 0.00000 - C 2.57022 0.88295 2.64991 0.02387 0.08981 0.03584 -56.17010 -22.39179 -491.57493 0.01215 0.00000 0.00000 0.00000 - C 1.69678 1.89915 3.57288 0.01200 -0.02959 -0.04501 1137.79835 -825.95453 1258.23784 -0.02157 0.00000 0.00000 0.00000 - C 2.66042 2.84313 4.42767 -0.02918 -0.08531 0.01457 -841.84614 662.79265 -48.82936 -0.00198 0.00000 0.00000 0.00000 - C 1.86478 1.74261 0.05325 -0.02079 -0.03433 -0.01067 -1102.19711 -51.04003 -922.08481 0.00080 0.00000 0.00000 0.00000 - C 2.79766 2.59977 0.94936 -0.09960 0.05175 -0.07947 828.39362 -375.66805 51.77568 0.00595 0.00000 0.00000 0.00000 - C 1.82771 3.47793 1.79945 0.03595 0.02125 -0.01349 377.84440 1482.19459 1234.68298 0.00213 0.00000 0.00000 0.00000 - C 2.78028 4.30260 2.73809 -0.05684 0.07052 -0.00812 1078.07322 -365.50417 -1180.98427 -0.00991 0.00000 0.00000 0.00000 - C 3.53629 1.74073 1.78207 0.07282 -0.04511 0.06213 -902.59358 -625.99544 -447.26131 0.00902 0.00000 0.00000 0.00000 - C 4.51265 2.60661 2.68570 0.02041 0.01806 -0.00206 -466.73342 454.51524 -2270.20463 -0.01590 0.00000 0.00000 0.00000 - C 3.69613 -0.05981 0.10184 -0.00212 0.02877 -0.07506 912.80702 -505.61732 2483.88982 0.00627 0.00000 0.00000 0.00000 - C 4.51745 0.87917 0.92130 -0.00132 0.02191 0.02023 -1075.67402 1679.32904 -677.05425 0.00099 0.00000 0.00000 0.00000 -16 -time= 473.000 (fs) Energy= -92.26048 (Hartree) Temperature= 1263.162 (Given Temp.= 675.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05887 3.58844 3.49702 0.01392 -0.03165 0.01311 999.94101 -801.95102 865.21262 -0.00388 0.00000 0.00000 0.00000 - C 0.75034 4.48053 4.43954 0.08026 0.02400 -0.03782 -1334.37154 183.46344 -655.69537 0.00614 0.00000 0.00000 0.00000 - C -0.13571 1.79992 1.70916 0.02796 -0.01726 0.03624 -422.27783 -184.65081 -48.45222 -0.00182 0.00000 0.00000 0.00000 - C 0.79788 2.69634 2.52852 0.01461 -0.01308 0.07589 -659.32560 487.61714 418.85103 0.00292 0.00000 0.00000 0.00000 - C 1.78892 0.10060 1.75840 -0.10394 -0.04489 -0.00109 1711.00421 -1617.98636 835.44474 0.00989 0.00000 0.00000 0.00000 - C 2.57065 0.88642 2.64652 0.03455 0.07346 0.05110 42.45696 347.17863 -339.01293 0.01002 0.00000 0.00000 0.00000 - C 1.70853 1.88976 3.58347 -0.00344 -0.01614 -0.06188 1174.83326 -938.83506 1059.58689 -0.02186 0.00000 0.00000 0.00000 - C 2.65089 2.84618 4.42778 -0.01538 -0.09720 0.02056 -953.01268 304.88635 11.51585 -0.00259 0.00000 0.00000 0.00000 - C 1.85302 1.74070 0.04369 -0.01389 -0.03044 -0.01487 -1176.08319 -191.66411 -956.20329 0.00196 0.00000 0.00000 0.00000 - C 2.80176 2.59818 0.94660 -0.10962 0.05009 -0.07410 409.80938 -158.84946 -275.67545 0.00418 0.00000 0.00000 0.00000 - C 1.83293 3.49346 1.81111 0.03041 0.01322 -0.02677 521.51518 1553.73645 1165.94056 0.00130 0.00000 0.00000 0.00000 - C 2.78860 4.30188 2.72607 -0.05789 0.07026 0.01098 832.63769 -71.60397 -1201.82156 -0.00794 0.00000 0.00000 0.00000 - C 3.53036 1.73269 1.78020 0.07238 -0.02905 0.05289 -593.62652 -804.84318 -187.07399 0.00976 0.00000 0.00000 0.00000 - C 4.50887 2.61185 2.66315 0.02824 0.00803 0.02093 -377.94172 523.92259 -2254.49651 -0.01474 0.00000 0.00000 0.00000 - C 3.70507 -0.06363 0.12333 -0.01167 0.03390 -0.10232 894.18495 -381.89306 2148.57230 0.00272 0.00000 0.00000 0.00000 - C 4.50675 0.89669 0.91543 0.01379 0.00711 0.03681 -1069.74357 1751.47242 -586.69268 0.00394 0.00000 0.00000 0.00000 -16 -time= 474.000 (fs) Energy= -92.25388 (Hartree) Temperature= 1140.256 (Given Temp.= 675.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04843 3.57923 3.50610 -0.00131 -0.02230 0.00415 1043.69019 -921.31738 907.56597 0.00044 0.00000 0.00000 0.00000 - C 0.74047 4.48332 4.43152 0.09137 0.01772 -0.02852 -987.00464 279.50178 -802.16486 0.00228 0.00000 0.00000 0.00000 - C -0.13873 1.79739 1.71017 0.02652 -0.01172 0.03399 -301.86946 -253.16618 101.12143 -0.00119 0.00000 0.00000 0.00000 - C 0.79198 2.70062 2.53577 0.02805 -0.01591 0.07298 -590.56767 427.28547 725.00102 0.00096 0.00000 0.00000 0.00000 - C 1.80153 0.08279 1.76659 -0.12083 -0.02167 -0.01103 1261.17775 -1780.80794 819.87677 0.01110 0.00000 0.00000 0.00000 - C 2.57249 0.89286 2.64528 0.04155 0.05216 0.06143 183.72620 644.14144 -124.54150 0.00736 0.00000 0.00000 0.00000 - C 1.71998 1.87983 3.59139 -0.01697 -0.00291 -0.07420 1144.91732 -992.65658 791.39752 -0.02112 0.00000 0.00000 0.00000 - C 2.64086 2.84519 4.42874 -0.00041 -0.10469 0.02365 -1003.52409 -98.49007 95.89043 -0.00300 0.00000 0.00000 0.00000 - C 1.84084 1.73755 0.03365 -0.00687 -0.02464 -0.01859 -1217.47947 -314.20509 -1004.41929 0.00318 0.00000 0.00000 0.00000 - C 2.80130 2.59867 0.94084 -0.11229 0.04337 -0.06319 -45.94795 48.89304 -576.23071 0.00254 0.00000 0.00000 0.00000 - C 1.83932 3.50934 1.82151 0.02177 0.00475 -0.03840 639.35820 1587.18858 1040.51623 0.00003 0.00000 0.00000 0.00000 - C 2.79444 4.30406 2.71466 -0.05691 0.06845 0.02774 583.68978 217.81078 -1140.58062 -0.00550 0.00000 0.00000 0.00000 - C 3.52747 1.72355 1.78052 0.06674 -0.00748 0.03939 -288.52256 -913.48880 32.73830 0.01012 0.00000 0.00000 0.00000 - C 4.50630 2.61735 2.64177 0.03344 -0.00247 0.04193 -256.99957 549.82448 -2138.33309 -0.01326 0.00000 0.00000 0.00000 - C 3.71341 -0.06601 0.14032 -0.02162 0.03632 -0.12145 834.24271 -237.67162 1699.74459 -0.00097 0.00000 0.00000 0.00000 - C 4.49676 0.91426 0.91116 0.02777 -0.00822 0.04951 -998.88673 1757.15808 -427.58218 0.00703 0.00000 0.00000 0.00000 -16 -time= 475.000 (fs) Energy= -92.24908 (Hartree) Temperature= 1028.890 (Given Temp.= 674.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03821 3.56924 3.51521 -0.01584 -0.01168 -0.00341 1022.16994 -998.74445 910.70946 0.00453 0.00000 0.00000 0.00000 - C 0.73450 4.48680 4.42245 0.09752 0.01034 -0.01818 -596.89293 347.68934 -906.61220 -0.00155 0.00000 0.00000 0.00000 - C -0.14061 1.79442 1.71256 0.02571 -0.00589 0.03083 -188.38535 -297.51925 239.17144 -0.00071 0.00000 0.00000 0.00000 - C 0.78731 2.70417 2.54590 0.04050 -0.01836 0.06623 -466.34740 355.19882 1013.33763 -0.00147 0.00000 0.00000 0.00000 - C 1.80899 0.06436 1.77422 -0.12771 0.00262 -0.01766 745.94883 -1842.33690 762.10557 0.01273 0.00000 0.00000 0.00000 - C 2.57600 0.90134 2.64657 0.04429 0.02726 0.06619 351.33568 847.96624 129.57349 0.00412 0.00000 0.00000 0.00000 - C 1.73056 1.86994 3.59613 -0.02836 0.00955 -0.08115 1057.58127 -989.42796 474.88682 -0.01942 0.00000 0.00000 0.00000 - C 2.63096 2.83992 4.43066 0.01440 -0.10740 0.02399 -989.68671 -526.66580 191.60615 -0.00309 0.00000 0.00000 0.00000 - C 1.82857 1.73345 0.02300 0.00025 -0.01738 -0.02141 -1226.79591 -410.63703 -1064.99762 0.00434 0.00000 0.00000 0.00000 - C 2.79624 2.60093 0.93258 -0.10889 0.03321 -0.04843 -505.91339 225.87712 -826.41143 0.00113 0.00000 0.00000 0.00000 - C 1.84651 3.52515 1.83018 0.01099 -0.00386 -0.04786 718.76884 1581.91001 867.03260 -0.00123 0.00000 0.00000 0.00000 - C 2.79785 4.30901 2.70457 -0.05429 0.06534 0.04128 341.18767 495.05735 -1008.94995 -0.00254 0.00000 0.00000 0.00000 - C 3.52737 1.71425 1.78246 0.05719 0.01705 0.02382 -10.26563 -930.21072 193.96827 0.01019 0.00000 0.00000 0.00000 - C 4.50515 2.62266 2.62244 0.03512 -0.01276 0.06011 -115.82998 530.99574 -1933.06178 -0.01134 0.00000 0.00000 0.00000 - C 3.72074 -0.06686 0.15208 -0.03107 0.03652 -0.13212 732.61524 -85.19386 1175.33628 -0.00534 0.00000 0.00000 0.00000 - C 4.48807 0.93122 0.90898 0.04001 -0.02370 0.05716 -869.49017 1696.04134 -217.69474 0.00965 0.00000 0.00000 0.00000 -16 -time= 476.000 (fs) Energy= -92.24728 (Hartree) Temperature= 949.873 (Given Temp.= 674.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02881 3.55894 3.52402 -0.02844 -0.00005 -0.00908 939.80962 -1029.77641 881.28992 0.00816 0.00000 0.00000 0.00000 - C 0.73264 4.49064 4.41280 0.09875 0.00185 -0.00705 -186.87583 383.90452 -965.46406 -0.00515 0.00000 0.00000 0.00000 - C -0.14141 1.79125 1.71618 0.02608 -0.00010 0.02705 -79.71172 -316.81577 361.61107 -0.00047 0.00000 0.00000 0.00000 - C 0.78439 2.70691 2.55858 0.05129 -0.02056 0.05629 -292.31040 273.65868 1267.66232 -0.00388 0.00000 0.00000 0.00000 - C 1.81109 0.04636 1.78098 -0.12507 0.02642 -0.02244 209.71845 -1800.30197 676.85441 0.01451 0.00000 0.00000 0.00000 - C 2.58127 0.91079 2.65056 0.04329 0.00084 0.06557 526.90863 944.99279 398.84243 0.00077 0.00000 0.00000 0.00000 - C 1.73979 1.86060 3.59748 -0.03747 0.02074 -0.08236 923.30185 -933.56604 134.27009 -0.01715 0.00000 0.00000 0.00000 - C 2.62182 2.83034 4.43353 0.02771 -0.10511 0.02231 -913.69260 -958.12230 286.83661 -0.00254 0.00000 0.00000 0.00000 - C 1.81653 1.72870 0.01165 0.00744 -0.00923 -0.02300 -1204.76573 -475.08021 -1134.40368 0.00536 0.00000 0.00000 0.00000 - C 2.78680 2.60451 0.92247 -0.10106 0.02164 -0.03190 -943.56633 357.93862 -1010.63055 0.00002 0.00000 0.00000 0.00000 - C 1.85403 3.54054 1.83675 -0.00090 -0.01215 -0.05468 751.58482 1538.82829 656.16449 -0.00220 0.00000 0.00000 0.00000 - C 2.79898 4.31655 2.69635 -0.05068 0.06083 0.05106 112.84148 754.21214 -822.32771 0.00087 0.00000 0.00000 0.00000 - C 3.52961 1.70580 1.78535 0.04526 0.04159 0.00854 224.39546 -844.64198 288.44710 0.01003 0.00000 0.00000 0.00000 - C 4.50545 2.62735 2.60590 0.03264 -0.02219 0.07503 30.14582 469.37158 -1653.46371 -0.00913 0.00000 0.00000 0.00000 - C 3.72667 -0.06620 0.15821 -0.03932 0.03518 -0.13493 592.78763 65.75394 613.82531 -0.01054 0.00000 0.00000 0.00000 - C 4.48116 0.94692 0.90919 0.05013 -0.03878 0.05908 -690.57116 1569.64413 20.48598 0.01135 0.00000 0.00000 0.00000 -16 -time= 477.000 (fs) Energy= -92.24914 (Hartree) Temperature= 915.171 (Given Temp.= 674.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02075 3.54883 3.53230 -0.03831 0.01200 -0.01249 806.12842 -1011.32635 828.03810 0.01116 0.00000 0.00000 0.00000 - C 0.73485 4.49448 4.40304 0.09525 -0.00778 0.00449 221.16873 384.18005 -976.48568 -0.00828 0.00000 0.00000 0.00000 - C -0.14112 1.78813 1.72084 0.02800 0.00545 0.02280 28.66495 -311.64429 465.91191 -0.00052 0.00000 0.00000 0.00000 - C 0.78362 2.70875 2.57333 0.05985 -0.02255 0.04394 -76.72906 184.17819 1475.11983 -0.00573 0.00000 0.00000 0.00000 - C 1.80802 0.02977 1.78671 -0.11390 0.04792 -0.02672 -306.41320 -1659.24392 572.63279 0.01586 0.00000 0.00000 0.00000 - C 2.58821 0.92010 2.65716 0.03951 -0.02465 0.06018 694.65174 930.85351 660.26962 -0.00224 0.00000 0.00000 0.00000 - C 1.74732 1.85229 3.59542 -0.04421 0.03008 -0.07777 752.93109 -831.67962 -205.45507 -0.01470 0.00000 0.00000 0.00000 - C 2.61399 2.81663 4.43726 0.03835 -0.09786 0.01929 -783.31260 -1371.37506 373.09107 -0.00097 0.00000 0.00000 0.00000 - C 1.80500 1.72365 -0.00042 0.01462 -0.00065 -0.02317 -1152.07345 -504.40905 -1207.65496 0.00596 0.00000 0.00000 0.00000 - C 2.77340 2.60890 0.91124 -0.09014 0.01048 -0.01566 -1340.15699 439.77010 -1122.64007 -0.00068 0.00000 0.00000 0.00000 - C 1.86137 3.55515 1.84095 -0.01309 -0.01962 -0.05852 734.18563 1460.57800 420.25190 -0.00286 0.00000 0.00000 0.00000 - C 2.79801 4.32645 2.69037 -0.04643 0.05484 0.05670 -96.73792 989.34045 -597.95389 0.00447 0.00000 0.00000 0.00000 - C 3.53367 1.69921 1.78853 0.03226 0.06332 -0.00450 405.78407 -658.99945 318.26107 0.00970 0.00000 0.00000 0.00000 - C 4.50708 2.63105 2.59275 0.02591 -0.03010 0.08636 163.41783 369.61848 -1315.60329 -0.00657 0.00000 0.00000 0.00000 - C 3.73087 -0.06412 0.15871 -0.04591 0.03287 -0.13080 420.93418 208.44521 49.94388 -0.01651 0.00000 0.00000 0.00000 - C 4.47644 0.96073 0.91181 0.05778 -0.05290 0.05538 -472.44344 1381.71375 262.27277 0.01193 0.00000 0.00000 0.00000 -16 -time= 478.000 (fs) Energy= -92.25482 (Hartree) Temperature= 928.814 (Given Temp.= 673.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01441 3.53940 3.53991 -0.04502 0.02372 -0.01385 633.69200 -942.73758 760.88652 0.01350 0.00000 0.00000 0.00000 - C 0.74092 4.49793 4.39365 0.08737 -0.01815 0.01607 606.96944 344.61719 -938.96294 -0.01073 0.00000 0.00000 0.00000 - C -0.13969 1.78530 1.72634 0.03151 0.01044 0.01839 142.86636 -283.46478 550.33325 -0.00083 0.00000 0.00000 0.00000 - C 0.78532 2.70963 2.58959 0.06565 -0.02408 0.03010 169.94484 88.05798 1626.45119 -0.00678 0.00000 0.00000 0.00000 - C 1.80036 0.01546 1.79123 -0.09587 0.06532 -0.03134 -766.68099 -1430.97084 452.19552 0.01626 0.00000 0.00000 0.00000 - C 2.59664 0.92822 2.66610 0.03399 -0.04683 0.05084 843.00689 811.60290 893.91844 -0.00477 0.00000 0.00000 0.00000 - C 1.75289 1.84536 3.59022 -0.04820 0.03696 -0.06779 557.36901 -692.55305 -519.74496 -0.01216 0.00000 0.00000 0.00000 - C 2.60788 2.79917 4.44171 0.04547 -0.08574 0.01541 -610.93294 -1745.57089 444.93533 0.00161 0.00000 0.00000 0.00000 - C 1.79431 1.71868 -0.01321 0.02153 0.00792 -0.02154 -1069.67374 -497.47178 -1278.89636 0.00580 0.00000 0.00000 0.00000 - C 2.75657 2.61364 0.89960 -0.07698 0.00104 -0.00110 -1682.99987 473.91838 -1164.77951 -0.00106 0.00000 0.00000 0.00000 - C 1.86803 3.56866 1.84267 -0.02480 -0.02599 -0.05914 666.41124 1351.58390 172.59218 -0.00319 0.00000 0.00000 0.00000 - C 2.79517 4.33839 2.68683 -0.04187 0.04713 0.05807 -284.84637 1194.40817 -354.02900 0.00810 0.00000 0.00000 0.00000 - C 3.53897 1.69534 1.79147 0.01919 0.08002 -0.01395 530.09140 -387.13115 293.75670 0.00931 0.00000 0.00000 0.00000 - C 4.50975 2.63344 2.58338 0.01542 -0.03578 0.09369 266.44988 238.95750 -936.26781 -0.00346 0.00000 0.00000 0.00000 - C 3.73312 -0.06073 0.15385 -0.05054 0.02995 -0.12081 224.89850 338.73711 -486.43797 -0.02286 0.00000 0.00000 0.00000 - C 4.47417 0.97211 0.91665 0.06246 -0.06521 0.04670 -226.56562 1138.01694 484.04941 0.01126 0.00000 0.00000 0.00000 -16 -time= 479.000 (fs) Energy= -92.26388 (Hartree) Temperature= 987.066 (Given Temp.= 673.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01005 3.53114 3.54679 -0.04851 0.03412 -0.01370 436.58415 -826.43301 688.56838 0.01529 0.00000 0.00000 0.00000 - C 0.75044 4.50056 4.38511 0.07587 -0.02866 0.02717 952.14244 263.06628 -853.74916 -0.01256 0.00000 0.00000 0.00000 - C -0.13700 1.78295 1.73249 0.03643 0.01458 0.01417 269.03872 -235.06513 614.30160 -0.00118 0.00000 0.00000 0.00000 - C 0.78968 2.70950 2.60675 0.06808 -0.02464 0.01552 435.24229 -12.48211 1716.10475 -0.00705 0.00000 0.00000 0.00000 - C 1.78893 0.00412 1.79438 -0.07294 0.07724 -0.03616 -1142.97135 -1134.35534 314.67355 0.01586 0.00000 0.00000 0.00000 - C 2.60629 0.93425 2.67694 0.02757 -0.06377 0.03819 964.87526 603.06563 1083.56980 -0.00698 0.00000 0.00000 0.00000 - C 1.75638 1.84009 3.58236 -0.04896 0.04072 -0.05310 348.81756 -527.20539 -786.32774 -0.00942 0.00000 0.00000 0.00000 - C 2.60376 2.77857 4.44670 0.04876 -0.06923 0.01076 -412.09281 -2060.59605 498.86756 0.00478 0.00000 0.00000 0.00000 - C 1.78471 1.71413 -0.02662 0.02784 0.01598 -0.01777 -959.32982 -454.98760 -1340.60221 0.00469 0.00000 0.00000 0.00000 - C 2.73694 2.61832 0.88814 -0.06224 -0.00586 0.01085 -1963.11145 468.20159 -1145.17620 -0.00155 0.00000 0.00000 0.00000 - C 1.87355 3.58084 1.84194 -0.03524 -0.03108 -0.05638 551.36044 1217.15252 -72.88967 -0.00323 0.00000 0.00000 0.00000 - C 2.79067 4.35201 2.68574 -0.03704 0.03758 0.05513 -450.10533 1362.43639 -109.05407 0.01159 0.00000 0.00000 0.00000 - C 3.54495 1.69482 1.79378 0.00688 0.09013 -0.01933 597.84196 -51.88291 230.68302 0.00898 0.00000 0.00000 0.00000 - C 4.51299 2.63431 2.57805 0.00204 -0.03832 0.09665 324.22466 87.43702 -533.50917 0.00021 0.00000 0.00000 0.00000 - C 3.73326 -0.05619 0.14414 -0.05322 0.02644 -0.10597 13.61036 454.10939 -970.66943 -0.02888 0.00000 0.00000 0.00000 - C 4.47451 0.98059 0.92330 0.06369 -0.07469 0.03410 33.87293 847.53873 665.20899 0.00945 0.00000 0.00000 0.00000 -16 -time= 480.000 (fs) Energy= -92.27530 (Hartree) Temperature= 1077.965 (Given Temp.= 673.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00776 3.52445 3.55297 -0.04900 0.04219 -0.01261 228.84931 -668.82598 617.32213 0.01673 0.00000 0.00000 0.00000 - C 0.76285 4.50196 4.37787 0.06165 -0.03843 0.03720 1241.61004 139.94015 -723.84714 -0.01376 0.00000 0.00000 0.00000 - C -0.13288 1.78124 1.73907 0.04216 0.01748 0.01053 412.32299 -170.40372 658.66684 -0.00139 0.00000 0.00000 0.00000 - C 0.79672 2.70837 2.62417 0.06658 -0.02362 0.00090 704.27623 -113.07569 1741.67804 -0.00665 0.00000 0.00000 0.00000 - C 1.77477 -0.00382 1.79598 -0.04715 0.08283 -0.04033 -1415.73804 -793.64149 159.85387 0.01489 0.00000 0.00000 0.00000 - C 2.61686 0.93753 2.68910 0.02053 -0.07414 0.02288 1056.57096 328.86966 1215.77741 -0.00899 0.00000 0.00000 0.00000 - C 1.75779 1.83660 3.57250 -0.04582 0.04057 -0.03464 141.17180 -349.19942 -986.14003 -0.00642 0.00000 0.00000 0.00000 - C 2.60172 2.75559 4.45201 0.04835 -0.04892 0.00515 -203.37685 -2298.33770 531.82849 0.00810 0.00000 0.00000 0.00000 - C 1.77647 1.71033 -0.04046 0.03308 0.02299 -0.01151 -824.09268 -379.75691 -1383.71691 0.00272 0.00000 0.00000 0.00000 - C 2.71520 2.62266 0.87739 -0.04605 -0.00990 0.01980 -2174.03662 433.76789 -1075.59597 -0.00263 0.00000 0.00000 0.00000 - C 1.87750 3.59147 1.83893 -0.04367 -0.03492 -0.05037 395.37123 1063.07933 -301.83825 -0.00310 0.00000 0.00000 0.00000 - C 2.78475 4.36687 2.68693 -0.03186 0.02641 0.04810 -591.37069 1485.89056 118.72888 0.01476 0.00000 0.00000 0.00000 - C 3.55108 1.69800 1.79524 -0.00407 0.09292 -0.02081 613.03631 317.66935 146.53491 0.00899 0.00000 0.00000 0.00000 - C 4.51625 2.63360 2.57678 -0.01286 -0.03689 0.09458 325.67539 -71.31976 -126.58116 0.00380 0.00000 0.00000 0.00000 - C 3.73122 -0.05067 0.13032 -0.05401 0.02213 -0.08719 -204.05575 552.05159 -1382.58341 -0.03372 0.00000 0.00000 0.00000 - C 4.47745 0.98582 0.93120 0.06092 -0.08042 0.01883 293.78636 523.29215 789.91230 0.00667 0.00000 0.00000 0.00000 -16 -time= 481.000 (fs) Energy= -92.28737 (Hartree) Temperature= 1180.943 (Given Temp.= 672.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00752 3.51964 3.55848 -0.04674 0.04696 -0.01110 23.50600 -480.56509 550.93283 0.01786 0.00000 0.00000 0.00000 - C 0.77750 4.50175 4.37232 0.04572 -0.04646 0.04556 1464.09662 -20.47118 -554.71717 -0.01424 0.00000 0.00000 0.00000 - C -0.12713 1.78029 1.74593 0.04808 0.01880 0.00780 574.99605 -94.98247 685.80774 -0.00147 0.00000 0.00000 0.00000 - C 0.80632 2.70630 2.64121 0.06075 -0.02044 -0.01342 959.76058 -206.94459 1703.60733 -0.00558 0.00000 0.00000 0.00000 - C 1.75903 -0.00818 1.79589 -0.02049 0.08163 -0.04279 -1574.20624 -436.38470 -8.83854 0.01327 0.00000 0.00000 0.00000 - C 2.62801 0.93772 2.70190 0.01293 -0.07736 0.00591 1115.51102 18.06441 1280.05065 -0.01067 0.00000 0.00000 0.00000 - C 1.75730 1.83485 3.56146 -0.03843 0.03598 -0.01365 -49.07509 -175.18202 -1104.21856 -0.00316 0.00000 0.00000 0.00000 - C 2.60172 2.73115 4.45741 0.04465 -0.02542 -0.00168 -0.67206 -2443.32466 540.02989 0.01102 0.00000 0.00000 0.00000 - C 1.76978 1.70756 -0.05443 0.03675 0.02841 -0.00253 -668.96840 -276.82816 -1397.79274 0.00007 0.00000 0.00000 0.00000 - C 2.69210 2.62649 0.86770 -0.02878 -0.01130 0.02585 -2309.89826 382.88579 -969.15866 -0.00438 0.00000 0.00000 0.00000 - C 1.87958 3.60042 1.83392 -0.04965 -0.03750 -0.04154 207.84293 894.94555 -500.50953 -0.00313 0.00000 0.00000 0.00000 - C 2.77768 4.38245 2.69005 -0.02611 0.01427 0.03729 -707.08644 1558.20058 312.26668 0.01751 0.00000 0.00000 0.00000 - C 3.55690 1.70489 1.79582 -0.01304 0.08830 -0.01903 582.09083 689.59919 57.89148 0.00928 0.00000 0.00000 0.00000 - C 4.51890 2.63140 2.57941 -0.02782 -0.03074 0.08712 265.67723 -220.41014 262.69138 0.00699 0.00000 0.00000 0.00000 - C 3.72702 -0.04438 0.11326 -0.05294 0.01674 -0.06536 -419.52303 629.20525 -1705.86814 -0.03685 0.00000 0.00000 0.00000 - C 4.48281 0.98764 0.93968 0.05384 -0.08152 0.00221 535.94826 182.19225 847.82537 0.00347 0.00000 0.00000 0.00000 -16 -time= 482.000 (fs) Energy= -92.29799 (Hartree) Temperature= 1268.738 (Given Temp.= 672.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00920 3.51688 3.56339 -0.04195 0.04784 -0.00929 -167.48794 -276.45941 491.06388 0.01855 0.00000 0.00000 0.00000 - C 0.79362 4.49966 4.36878 0.02905 -0.05167 0.05155 1612.66611 -209.61093 -354.46814 -0.01419 0.00000 0.00000 0.00000 - C -0.11957 1.78014 1.75293 0.05344 0.01832 0.00608 756.46229 -15.85609 699.51927 -0.00145 0.00000 0.00000 0.00000 - C 0.81814 2.70345 2.65725 0.05055 -0.01482 -0.02703 1182.83676 -285.02239 1604.09205 -0.00408 0.00000 0.00000 0.00000 - C 1.74287 -0.00910 1.79406 0.00532 0.07388 -0.04225 -1616.26865 -91.95768 -183.38414 0.01126 0.00000 0.00000 0.00000 - C 2.63941 0.93473 2.71460 0.00463 -0.07344 -0.01181 1139.41357 -298.17360 1270.50431 -0.01182 0.00000 0.00000 0.00000 - C 1.75526 1.83461 3.55015 -0.02679 0.02672 0.00852 -204.26782 -23.88566 -1131.15767 0.00040 0.00000 0.00000 0.00000 - C 2.60354 2.70632 4.46260 0.03823 -0.00023 -0.00958 181.84834 -2483.16819 518.86454 0.01291 0.00000 0.00000 0.00000 - C 1.76477 1.70603 -0.06815 0.03834 0.03185 0.00916 -501.17513 -153.73875 -1371.70876 -0.00279 0.00000 0.00000 0.00000 - C 2.66844 2.62976 0.85931 -0.01102 -0.01047 0.02929 -2366.52870 326.67741 -838.46242 -0.00639 0.00000 0.00000 0.00000 - C 1.87958 3.60760 1.82735 -0.05279 -0.03915 -0.03055 0.13604 718.39708 -657.07660 -0.00359 0.00000 0.00000 0.00000 - C 2.76973 4.39821 2.69461 -0.01948 0.00191 0.02332 -794.80561 1575.55496 456.10116 0.01951 0.00000 0.00000 0.00000 - C 3.56204 1.71521 1.79561 -0.01963 0.07683 -0.01498 513.95469 1031.76037 -21.44113 0.00962 0.00000 0.00000 0.00000 - C 4.52036 2.62800 2.58552 -0.04140 -0.01965 0.07416 145.53471 -340.16604 611.14964 0.00962 0.00000 0.00000 0.00000 - C 3.72078 -0.03757 0.09398 -0.05028 0.01022 -0.04150 -624.23785 680.96295 -1928.08997 -0.03788 0.00000 0.00000 0.00000 - C 4.49023 0.98609 0.94802 0.04240 -0.07752 -0.01448 741.91917 -155.31401 834.49398 0.00032 0.00000 0.00000 0.00000 -16 -time= 483.000 (fs) Energy= -92.30514 (Hartree) Temperature= 1312.981 (Given Temp.= 672.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01253 3.51614 3.56778 -0.03490 0.04473 -0.00729 -333.24880 -73.68941 438.87592 0.01887 0.00000 0.00000 0.00000 - C 0.81047 4.49551 4.36743 0.01255 -0.05327 0.05463 1684.85767 -414.27415 -134.33911 -0.01388 0.00000 0.00000 0.00000 - C -0.11004 1.78073 1.75997 0.05758 0.01613 0.00534 952.75981 59.07500 703.97188 -0.00122 0.00000 0.00000 0.00000 - C 0.83169 2.70008 2.67172 0.03659 -0.00669 -0.03935 1355.06181 -337.34054 1447.54060 -0.00284 0.00000 0.00000 0.00000 - C 1.72739 -0.00699 1.79055 0.02888 0.06025 -0.03804 -1547.62360 211.58319 -350.42702 0.00884 0.00000 0.00000 0.00000 - C 2.65067 0.92884 2.72646 -0.00434 -0.06314 -0.02925 1125.77773 -588.99255 1185.59497 -0.01214 0.00000 0.00000 0.00000 - C 1.75219 1.83546 3.53951 -0.01139 0.01328 0.03034 -307.17970 85.53189 -1063.95937 0.00396 0.00000 0.00000 0.00000 - C 2.60686 2.68219 4.46725 0.03011 0.02481 -0.01800 332.74250 -2412.64604 464.71983 0.01382 0.00000 0.00000 0.00000 - C 1.76147 1.70583 -0.08110 0.03748 0.03307 0.02311 -330.12380 -19.69867 -1294.98476 -0.00543 0.00000 0.00000 0.00000 - C 2.64501 2.63250 0.85236 0.00672 -0.00820 0.03064 -2342.82138 274.44486 -695.08836 -0.00853 0.00000 0.00000 0.00000 - C 1.87743 3.61298 1.81972 -0.05297 -0.04014 -0.01814 -214.63250 537.97647 -762.75414 -0.00442 0.00000 0.00000 0.00000 - C 2.76122 4.41359 2.69999 -0.01183 -0.00981 0.00707 -850.90598 1537.75250 537.81939 0.02054 0.00000 0.00000 0.00000 - C 3.56623 1.72836 1.79479 -0.02363 0.05971 -0.00969 419.48391 1314.92061 -82.02931 0.01007 0.00000 0.00000 0.00000 - C 4.52009 2.62389 2.59448 -0.05253 -0.00425 0.05631 -27.00620 -410.58165 895.56044 0.01133 0.00000 0.00000 0.00000 - C 3.71267 -0.03054 0.07356 -0.04637 0.00273 -0.01689 -810.77261 702.81103 -2041.76326 -0.03677 0.00000 0.00000 0.00000 - C 4.49916 0.98142 0.95554 0.02702 -0.06857 -0.03035 893.63113 -466.87253 751.26230 -0.00222 0.00000 0.00000 0.00000 -16 -time= 484.000 (fs) Energy= -92.30751 (Hartree) Temperature= 1292.794 (Given Temp.= 671.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01718 3.51725 3.57173 -0.02600 0.03790 -0.00506 -464.42592 110.50121 395.17833 0.01885 0.00000 0.00000 0.00000 - C 0.82730 4.48933 4.36836 -0.00309 -0.05082 0.05446 1682.80123 -618.07844 92.10122 -0.01354 0.00000 0.00000 0.00000 - C -0.09847 1.78195 1.76700 0.05991 0.01263 0.00514 1157.14915 122.66578 703.28128 -0.00078 0.00000 0.00000 0.00000 - C 0.84631 2.69654 2.68414 0.01996 0.00322 -0.04990 1461.26721 -354.03551 1241.45591 -0.00225 0.00000 0.00000 0.00000 - C 1.71358 -0.00249 1.78561 0.04930 0.04224 -0.03020 -1380.81598 449.86668 -494.23211 0.00625 0.00000 0.00000 0.00000 - C 2.66139 0.92057 2.73675 -0.01390 -0.04782 -0.04562 1072.70610 -827.41627 1028.89943 -0.01151 0.00000 0.00000 0.00000 - C 1.74875 1.83683 3.53044 0.00638 -0.00327 0.05038 -343.52702 136.71166 -906.89083 0.00736 0.00000 0.00000 0.00000 - C 2.61131 2.65984 4.47102 0.02144 0.04790 -0.02610 445.00144 -2235.41924 376.61941 0.01373 0.00000 0.00000 0.00000 - C 1.75980 1.70698 -0.09270 0.03403 0.03212 0.03833 -166.88425 115.31483 -1160.02673 -0.00727 0.00000 0.00000 0.00000 - C 2.62260 2.63482 0.84688 0.02363 -0.00512 0.03050 -2240.99958 232.22234 -548.48527 -0.01121 0.00000 0.00000 0.00000 - C 1.87320 3.61655 1.81160 -0.05037 -0.04068 -0.00511 -423.09973 357.44051 -812.50151 -0.00524 0.00000 0.00000 0.00000 - C 2.75251 4.42808 2.70548 -0.00323 -0.02020 -0.01021 -871.81724 1448.95494 549.45152 0.02056 0.00000 0.00000 0.00000 - C 3.56934 1.74352 1.79360 -0.02527 0.03876 -0.00415 310.28728 1516.07204 -118.95287 0.01066 0.00000 0.00000 0.00000 - C 4.51769 2.61974 2.60544 -0.06047 0.01395 0.03515 -239.64541 -415.04245 1096.18496 0.01197 0.00000 0.00000 0.00000 - C 3.70294 -0.02363 0.05310 -0.04173 -0.00519 0.00706 -973.50465 691.50348 -2045.92330 -0.03376 0.00000 0.00000 0.00000 - C 4.50892 0.97411 0.96158 0.00877 -0.05536 -0.04444 975.50738 -731.26155 603.84057 -0.00383 0.00000 0.00000 0.00000 -16 -time= 485.000 (fs) Energy= -92.30510 (Hartree) Temperature= 1203.646 (Given Temp.= 671.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02272 3.51985 3.57534 -0.01598 0.02837 -0.00262 -553.94096 260.64432 360.94878 0.01825 0.00000 0.00000 0.00000 - C 0.84342 4.48130 4.37146 -0.01731 -0.04421 0.05105 1612.47282 -803.35400 310.16246 -0.01308 0.00000 0.00000 0.00000 - C -0.08486 1.78365 1.77400 0.05997 0.00843 0.00487 1360.92945 169.69206 699.88686 -0.00048 0.00000 0.00000 0.00000 - C 0.86123 2.69325 2.69410 0.00232 0.01368 -0.05792 1492.21348 -328.85122 995.90735 -0.00242 0.00000 0.00000 0.00000 - C 1.70225 0.00357 1.77961 0.06628 0.02171 -0.01938 -1132.79124 605.93308 -599.98225 0.00382 0.00000 0.00000 0.00000 - C 2.67119 0.91064 2.74483 -0.02361 -0.02914 -0.06006 979.46345 -993.30390 808.05896 -0.01009 0.00000 0.00000 0.00000 - C 1.74570 1.83802 3.52373 0.02468 -0.02117 0.06699 -305.60990 118.66395 -671.04243 0.01036 0.00000 0.00000 0.00000 - C 2.61648 2.64020 4.47359 0.01339 0.06742 -0.03277 516.96821 -1963.87921 257.55249 0.01296 0.00000 0.00000 0.00000 - C 1.75958 1.70940 -0.10234 0.02816 0.02937 0.05328 -22.69267 241.78322 -964.40491 -0.00837 0.00000 0.00000 0.00000 - C 2.60192 2.63686 0.84282 0.03888 -0.00168 0.02941 -2067.69250 203.37303 -405.75056 -0.01378 0.00000 0.00000 0.00000 - C 1.86707 3.61835 1.80354 -0.04531 -0.04091 0.00758 -613.02441 179.76807 -805.34998 -0.00570 0.00000 0.00000 0.00000 - C 2.74396 4.44125 2.71037 0.00577 -0.02868 -0.02700 -854.77864 1316.91530 489.00319 0.01953 0.00000 0.00000 0.00000 - C 3.57131 1.75973 1.79228 -0.02505 0.01611 0.00088 197.10197 1621.29708 -131.76999 0.01086 0.00000 0.00000 0.00000 - C 4.51292 2.61630 2.61745 -0.06484 0.03274 0.01279 -476.93759 -344.12272 1201.23165 0.01204 0.00000 0.00000 0.00000 - C 3.69184 -0.01716 0.03363 -0.03672 -0.01300 0.02922 -1109.40983 646.53290 -1946.85335 -0.02948 0.00000 0.00000 0.00000 - C 4.51870 0.96480 0.96560 -0.01087 -0.03916 -0.05621 977.72837 -931.09194 402.40175 -0.00442 0.00000 0.00000 0.00000 -16 -time= 486.000 (fs) Energy= -92.29947 (Hartree) Temperature= 1062.130 (Given Temp.= 671.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02870 3.52351 3.57871 -0.00559 0.01728 -0.00022 -598.37198 366.23784 337.00833 0.01697 0.00000 0.00000 0.00000 - C 0.85825 4.47177 4.37652 -0.02983 -0.03393 0.04496 1482.98317 -953.20194 505.93511 -0.01221 0.00000 0.00000 0.00000 - C -0.06931 1.78563 1.78094 0.05750 0.00423 0.00394 1554.33681 197.69560 693.90495 -0.00037 0.00000 0.00000 0.00000 - C 0.87570 2.69064 2.70134 -0.01443 0.02314 -0.06261 1446.84058 -261.21150 724.20663 -0.00316 0.00000 0.00000 0.00000 - C 1.69403 0.01029 1.77304 0.07968 0.00068 -0.00674 -822.07849 671.80200 -656.59587 0.00172 0.00000 0.00000 0.00000 - C 2.67966 0.89989 2.75017 -0.03275 -0.00923 -0.07186 847.69052 -1075.02042 534.56731 -0.00824 0.00000 0.00000 0.00000 - C 1.74376 1.83830 3.51998 0.04132 -0.03828 0.07860 -194.13923 28.39974 -374.51006 0.01273 0.00000 0.00000 0.00000 - C 2.62201 2.62402 4.47474 0.00691 0.08220 -0.03704 552.38400 -1618.02677 115.06936 0.01164 0.00000 0.00000 0.00000 - C 1.76050 1.71292 -0.10947 0.02038 0.02552 0.06626 92.50827 352.13116 -712.73885 -0.00923 0.00000 0.00000 0.00000 - C 2.58359 2.63875 0.84010 0.05197 0.00171 0.02795 -1833.81910 189.10975 -271.51351 -0.01567 0.00000 0.00000 0.00000 - C 1.85933 3.61842 1.79609 -0.03849 -0.04062 0.01894 -774.31222 7.16444 -745.01763 -0.00566 0.00000 0.00000 0.00000 - C 2.73596 4.45277 2.71399 0.01452 -0.03492 -0.04180 -799.87932 1152.13508 361.39872 0.01768 0.00000 0.00000 0.00000 - C 3.57219 1.77601 1.79104 -0.02380 -0.00608 0.00471 88.24079 1627.08087 -123.38887 0.01050 0.00000 0.00000 0.00000 - C 4.50570 2.61431 2.62954 -0.06530 0.04967 -0.00846 -722.51451 -198.57205 1208.93081 0.01207 0.00000 0.00000 0.00000 - C 3.67967 -0.01146 0.01607 -0.03163 -0.02000 0.04851 -1217.58611 570.03820 -1756.71900 -0.02459 0.00000 0.00000 0.00000 - C 4.52767 0.95424 0.96719 -0.03020 -0.02175 -0.06503 897.71682 -1055.76201 159.46256 -0.00418 0.00000 0.00000 0.00000 -16 -time= 487.000 (fs) Energy= -92.29333 (Hartree) Temperature= 902.675 (Given Temp.= 670.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03468 3.52774 3.58194 0.00414 0.00605 0.00179 -598.08910 422.32208 323.12653 0.01514 0.00000 0.00000 0.00000 - C 0.87130 4.46123 4.38320 -0.04020 -0.02094 0.03694 1304.87169 -1053.98994 668.74983 -0.01087 0.00000 0.00000 0.00000 - C -0.05204 1.78770 1.78777 0.05222 0.00054 0.00172 1727.59684 207.32172 683.16062 -0.00045 0.00000 0.00000 0.00000 - C 0.88902 2.68907 2.70576 -0.02837 0.02993 -0.06314 1332.59258 -157.24948 442.42299 -0.00439 0.00000 0.00000 0.00000 - C 1.68936 0.01678 1.76646 0.08921 -0.01907 0.00628 -467.41719 648.78817 -658.69761 0.00011 0.00000 0.00000 0.00000 - C 2.68649 0.88918 2.75240 -0.04038 0.00995 -0.08020 682.18455 -1070.97962 222.58901 -0.00619 0.00000 0.00000 0.00000 - C 1.74356 1.83702 3.51957 0.05415 -0.05235 0.08386 -19.17489 -127.81611 -41.39729 0.01445 0.00000 0.00000 0.00000 - C 2.62760 2.61180 4.47435 0.00274 0.09173 -0.03833 559.08095 -1222.32396 -39.58149 0.00994 0.00000 0.00000 0.00000 - C 1.76222 1.71734 -0.11364 0.01131 0.02118 0.07559 171.52960 442.16220 -416.65055 -0.01011 0.00000 0.00000 0.00000 - C 2.56806 2.64064 0.83863 0.06263 0.00462 0.02659 -1552.56275 188.84585 -147.76820 -0.01672 0.00000 0.00000 0.00000 - C 1.85032 3.61685 1.78970 -0.03065 -0.03950 0.02801 -900.64815 -157.73246 -639.56175 -0.00503 0.00000 0.00000 0.00000 - C 2.72886 4.46243 2.71577 0.02217 -0.03889 -0.05322 -710.28754 966.29761 177.94256 0.01536 0.00000 0.00000 0.00000 - C 3.57207 1.79140 1.79005 -0.02235 -0.02600 0.00683 -11.72999 1539.89682 -99.55391 0.00956 0.00000 0.00000 0.00000 - C 4.49610 2.61442 2.64082 -0.06173 0.06264 -0.02646 -959.54629 10.59366 1128.06380 0.01242 0.00000 0.00000 0.00000 - C 3.66668 -0.00679 0.00114 -0.02678 -0.02545 0.06401 -1299.04505 467.08706 -1492.43589 -0.01993 0.00000 0.00000 0.00000 - C 4.53508 0.94321 0.96609 -0.04757 -0.00495 -0.07017 740.64475 -1103.22358 -110.40865 -0.00329 0.00000 0.00000 0.00000 -16 -time= 488.000 (fs) Energy= -92.28966 (Hartree) Temperature= 766.584 (Given Temp.= 670.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04026 3.53204 3.58511 0.01237 -0.00399 0.00270 -557.81740 430.29266 317.58061 0.01303 0.00000 0.00000 0.00000 - C 0.88220 4.45026 4.39112 -0.04785 -0.00655 0.02812 1090.23121 -1097.06144 792.00593 -0.00909 0.00000 0.00000 0.00000 - C -0.03333 1.78971 1.79440 0.04422 -0.00234 -0.00202 1870.82438 201.46013 663.09856 -0.00061 0.00000 0.00000 0.00000 - C 0.90067 2.68877 2.70745 -0.03821 0.03284 -0.05882 1164.79946 -29.59625 169.03245 -0.00588 0.00000 0.00000 0.00000 - C 1.68848 0.02224 1.76038 0.09462 -0.03604 0.01841 -87.50976 545.97706 -607.23567 -0.00098 0.00000 0.00000 0.00000 - C 2.69140 0.87929 2.75129 -0.04555 0.02659 -0.08431 491.44101 -988.21367 -111.26212 -0.00420 0.00000 0.00000 0.00000 - C 1.74557 1.83367 3.52257 0.06167 -0.06156 0.08190 200.89847 -334.82013 300.07985 0.01548 0.00000 0.00000 0.00000 - C 2.63308 2.60378 4.47241 0.00123 0.09587 -0.03625 547.95151 -802.10481 -193.39839 0.00798 0.00000 0.00000 0.00000 - C 1.76432 1.72245 -0.11458 0.00177 0.01688 0.08012 210.45623 510.65585 -93.87066 -0.01096 0.00000 0.00000 0.00000 - C 2.55569 2.64264 0.83828 0.07059 0.00679 0.02570 -1237.51906 200.23519 -34.20962 -0.01688 0.00000 0.00000 0.00000 - C 1.84043 3.61373 1.78469 -0.02264 -0.03704 0.03393 -989.41778 -311.47107 -500.78589 -0.00383 0.00000 0.00000 0.00000 - C 2.72293 4.47014 2.71532 0.02801 -0.04071 -0.06020 -592.50990 770.60444 -44.79649 0.01277 0.00000 0.00000 0.00000 - C 3.57105 1.80514 1.78937 -0.02132 -0.04246 0.00695 -101.98202 1373.80055 -67.95706 0.00806 0.00000 0.00000 0.00000 - C 4.48438 2.61706 2.65058 -0.05409 0.07024 -0.03986 -1171.92907 264.18858 976.23168 0.01304 0.00000 0.00000 0.00000 - C 3.65311 -0.00333 -0.01060 -0.02248 -0.02856 0.07489 -1356.37833 345.61185 -1174.06546 -0.01592 0.00000 0.00000 0.00000 - C 4.54026 0.93241 0.96219 -0.06151 0.00959 -0.07103 518.46107 -1079.55896 -390.44772 -0.00199 0.00000 0.00000 0.00000 -16 -time= 489.000 (fs) Energy= -92.29064 (Hartree) Temperature= 687.541 (Given Temp.= 670.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04511 3.53601 3.58827 0.01843 -0.01178 0.00197 -485.59988 397.03345 315.75984 0.01080 0.00000 0.00000 0.00000 - C 0.89073 4.43946 4.39987 -0.05205 0.00769 0.01955 852.55629 -1079.62251 874.23028 -0.00708 0.00000 0.00000 0.00000 - C -0.01358 1.79155 1.80068 0.03384 -0.00436 -0.00733 1975.01950 184.04829 628.36298 -0.00059 0.00000 0.00000 0.00000 - C 0.91030 2.68982 2.70669 -0.04331 0.03131 -0.04965 963.22837 104.75579 -76.09763 -0.00743 0.00000 0.00000 0.00000 - C 1.69148 0.02602 1.75530 0.09535 -0.04901 0.02836 299.18075 378.26202 -508.44272 -0.00151 0.00000 0.00000 0.00000 - C 2.69427 0.87089 2.74680 -0.04764 0.03936 -0.08369 287.01023 -840.87809 -448.47094 -0.00241 0.00000 0.00000 0.00000 - C 1.75000 1.82797 3.52877 0.06330 -0.06480 0.07272 442.54824 -570.76529 619.86693 0.01577 0.00000 0.00000 0.00000 - C 2.63839 2.59996 4.46909 0.00241 0.09493 -0.03088 530.82555 -381.49471 -332.60646 0.00580 0.00000 0.00000 0.00000 - C 1.76641 1.72804 -0.11223 -0.00745 0.01286 0.07933 209.00069 558.76998 234.44936 -0.01157 0.00000 0.00000 0.00000 - C 2.54666 2.64484 0.83900 0.07587 0.00803 0.02551 -902.25558 219.84771 71.24779 -0.01621 0.00000 0.00000 0.00000 - C 1.83001 3.60924 1.78126 -0.01507 -0.03278 0.03605 -1041.83724 -448.99786 -343.36122 -0.00202 0.00000 0.00000 0.00000 - C 2.71838 4.47589 2.71245 0.03125 -0.04056 -0.06216 -455.53562 574.97958 -286.98245 0.00998 0.00000 0.00000 0.00000 - C 3.56921 1.81661 1.78900 -0.02100 -0.05470 0.00503 -184.48553 1146.98687 -37.15057 0.00612 0.00000 0.00000 0.00000 - C 4.47094 2.62244 2.65834 -0.04276 0.07183 -0.04792 -1344.46205 538.35732 775.64722 0.01357 0.00000 0.00000 0.00000 - C 3.63918 -0.00117 -0.01884 -0.01898 -0.02889 0.08049 -1393.48027 216.17708 -823.74800 -0.01252 0.00000 0.00000 0.00000 - C 4.54275 0.92244 0.95556 -0.07113 0.02052 -0.06723 248.28655 -997.45962 -662.70441 -0.00069 0.00000 0.00000 0.00000 -16 -time= 490.000 (fs) Energy= -92.29688 (Hartree) Temperature= 679.966 (Given Temp.= 669.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04903 3.53935 3.59138 0.02204 -0.01672 -0.00083 -391.73378 333.47713 311.04542 0.00858 0.00000 0.00000 0.00000 - C 0.89680 4.42941 4.40905 -0.05232 0.02035 0.01215 607.24705 -1005.13623 918.37394 -0.00506 0.00000 0.00000 0.00000 - C 0.00675 1.79315 1.80642 0.02172 -0.00569 -0.01376 2032.73760 159.10687 573.43854 -0.00034 0.00000 0.00000 0.00000 - C 0.91779 2.69209 2.70395 -0.04388 0.02564 -0.03636 748.88824 227.49551 -274.25200 -0.00879 0.00000 0.00000 0.00000 - C 1.69821 0.02766 1.75157 0.09103 -0.05714 0.03514 673.25864 164.61826 -373.19333 -0.00157 0.00000 0.00000 0.00000 - C 2.69509 0.86441 2.73911 -0.04628 0.04747 -0.07806 82.24115 -647.61070 -769.64341 -0.00095 0.00000 0.00000 0.00000 - C 1.75681 1.81986 3.53766 0.05936 -0.06198 0.05723 681.01144 -810.36002 889.64897 0.01530 0.00000 0.00000 0.00000 - C 2.64358 2.60015 4.46464 0.00583 0.08931 -0.02271 519.04558 18.50517 -444.45288 0.00360 0.00000 0.00000 0.00000 - C 1.76811 1.73392 -0.10677 -0.01561 0.00917 0.07344 170.17382 588.58842 546.42793 -0.01171 0.00000 0.00000 0.00000 - C 2.54107 2.64727 0.84071 0.07856 0.00833 0.02599 -558.96267 243.67704 171.73689 -0.01483 0.00000 0.00000 0.00000 - C 1.81940 3.60360 1.77942 -0.00829 -0.02656 0.03424 -1061.42031 -563.74046 -183.55918 0.00021 0.00000 0.00000 0.00000 - C 2.71527 4.47976 2.70718 0.03153 -0.03865 -0.05905 -310.92699 387.68700 -527.39745 0.00723 0.00000 0.00000 0.00000 - C 3.56658 1.82541 1.78884 -0.02135 -0.06246 0.00132 -262.46164 879.51593 -15.33340 0.00403 0.00000 0.00000 0.00000 - C 4.45630 2.63052 2.66384 -0.02870 0.06768 -0.05068 -1464.13237 807.90231 550.38550 0.01366 0.00000 0.00000 0.00000 - C 3.62503 -0.00027 -0.02348 -0.01633 -0.02620 0.08050 -1414.84233 90.54857 -464.65460 -0.00957 0.00000 0.00000 0.00000 - C 4.54225 0.91370 0.94647 -0.07612 0.02721 -0.05875 -50.12343 -874.27480 -908.57092 0.00020 0.00000 0.00000 0.00000 -16 -time= 491.000 (fs) Energy= -92.30727 (Hartree) Temperature= 734.773 (Given Temp.= 669.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05190 3.54187 3.59434 0.02330 -0.01868 -0.00551 -287.03849 252.40463 295.26387 0.00643 0.00000 0.00000 0.00000 - C 0.90051 4.42059 4.41836 -0.04850 0.03028 0.00640 370.60480 -882.31420 930.80520 -0.00298 0.00000 0.00000 0.00000 - C 0.02714 1.79444 1.81136 0.00839 -0.00644 -0.02076 2038.90537 129.74102 494.74383 -0.00039 0.00000 0.00000 0.00000 - C 0.92320 2.69532 2.69984 -0.04091 0.01689 -0.02014 540.76084 322.31031 -410.53591 -0.00956 0.00000 0.00000 0.00000 - C 1.70836 0.02693 1.74941 0.08154 -0.06005 0.03816 1014.76982 -73.42659 -215.80787 -0.00142 0.00000 0.00000 0.00000 - C 2.69400 0.86012 2.72856 -0.04150 0.05078 -0.06764 -108.87680 -429.24430 -1054.99183 0.00020 0.00000 0.00000 0.00000 - C 1.76575 1.80957 3.54852 0.05100 -0.05378 0.03736 893.90531 -1028.89866 1085.88900 0.01406 0.00000 0.00000 0.00000 - C 2.64879 2.60394 4.45946 0.01088 0.07960 -0.01243 521.55919 379.66345 -518.57922 0.00193 0.00000 0.00000 0.00000 - C 1.76911 1.73994 -0.09855 -0.02212 0.00590 0.06336 99.79463 602.17477 822.10773 -0.01121 0.00000 0.00000 0.00000 - C 2.53889 2.64995 0.84342 0.07863 0.00761 0.02694 -218.54447 267.69227 270.21340 -0.01292 0.00000 0.00000 0.00000 - C 1.80887 3.59712 1.77905 -0.00241 -0.01841 0.02872 -1052.72352 -648.66441 -37.41420 0.00244 0.00000 0.00000 0.00000 - C 2.71356 4.48192 2.69972 0.02875 -0.03530 -0.05128 -171.00927 215.59744 -745.45225 0.00489 0.00000 0.00000 0.00000 - C 3.56320 1.83132 1.78875 -0.02204 -0.06570 -0.00377 -338.73100 591.24137 -9.33881 0.00202 0.00000 0.00000 0.00000 - C 4.44108 2.64102 2.66707 -0.01299 0.05843 -0.04868 -1521.98855 1049.76034 323.01643 0.01307 0.00000 0.00000 0.00000 - C 3.61079 -0.00046 -0.02468 -0.01422 -0.02068 0.07501 -1424.56945 -19.15947 -119.82323 -0.00706 0.00000 0.00000 0.00000 - C 4.53868 0.90641 0.93537 -0.07671 0.02956 -0.04611 -356.81843 -728.87796 -1110.09614 0.00050 0.00000 0.00000 0.00000 -16 -time= 492.000 (fs) Energy= -92.31945 (Hartree) Temperature= 823.504 (Given Temp.= 669.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05372 3.54353 3.59695 0.02285 -0.01797 -0.01165 -181.31253 166.52104 261.10014 0.00434 0.00000 0.00000 0.00000 - C 0.90210 4.41335 4.42755 -0.04087 0.03694 0.00228 158.86522 -723.99870 919.23139 -0.00092 0.00000 0.00000 0.00000 - C 0.04704 1.79543 1.81527 -0.00521 -0.00685 -0.02738 1990.25357 98.42624 390.76302 -0.00130 0.00000 0.00000 0.00000 - C 0.92673 2.69909 2.69509 -0.03545 0.00630 -0.00268 352.90452 377.69660 -475.45192 -0.00919 0.00000 0.00000 0.00000 - C 1.72139 0.02379 1.74888 0.06719 -0.05782 0.03736 1303.79480 -313.73382 -52.42465 -0.00108 0.00000 0.00000 0.00000 - C 2.69128 0.85806 2.71569 -0.03383 0.04963 -0.05320 -272.86204 -206.20701 -1286.29187 0.00105 0.00000 0.00000 0.00000 - C 1.77639 1.79752 3.56046 0.03965 -0.04142 0.01535 1064.09657 -1205.18830 1193.47214 0.01225 0.00000 0.00000 0.00000 - C 2.65423 2.61081 4.45398 0.01652 0.06637 -0.00094 544.26919 686.76761 -547.89910 0.00089 0.00000 0.00000 0.00000 - C 1.76917 1.74596 -0.08809 -0.02654 0.00303 0.05041 5.86876 601.73412 1045.65463 -0.00998 0.00000 0.00000 0.00000 - C 2.53997 2.65283 0.84710 0.07611 0.00587 0.02789 108.52614 287.69846 368.52606 -0.01064 0.00000 0.00000 0.00000 - C 1.79867 3.59015 1.77985 0.00269 -0.00902 0.02030 -1020.22107 -697.04973 80.52999 0.00413 0.00000 0.00000 0.00000 - C 2.71308 4.48256 2.69049 0.02328 -0.03076 -0.03982 -47.89902 63.88865 -922.95718 0.00299 0.00000 0.00000 0.00000 - C 3.55905 1.83433 1.78851 -0.02249 -0.06471 -0.00960 -414.58860 301.21126 -24.14375 0.00019 0.00000 0.00000 0.00000 - C 4.42594 2.65346 2.66820 0.00300 0.04516 -0.04269 -1513.38059 1244.06045 112.84577 0.01167 0.00000 0.00000 0.00000 - C 3.59654 -0.00148 -0.02279 -0.01217 -0.01272 0.06450 -1424.88174 -102.16654 188.97348 -0.00474 0.00000 0.00000 0.00000 - C 4.53214 0.90061 0.92285 -0.07362 0.02809 -0.03034 -653.43317 -579.66031 -1251.92815 0.00035 0.00000 0.00000 0.00000 -16 -time= 493.000 (fs) Energy= -92.33070 (Hartree) Temperature= 909.133 (Given Temp.= 668.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05453 3.54440 3.59898 0.02125 -0.01510 -0.01828 -81.61915 86.87506 203.27242 0.00223 0.00000 0.00000 0.00000 - C 0.90196 4.40790 4.43646 -0.03016 0.04012 -0.00074 -13.43095 -544.70065 890.76169 0.00084 0.00000 0.00000 0.00000 - C 0.06591 1.79609 1.81791 -0.01814 -0.00698 -0.03271 1887.13325 66.61256 263.89271 -0.00266 0.00000 0.00000 0.00000 - C 0.92867 2.70297 2.69042 -0.02869 -0.00466 0.01427 194.57545 387.65495 -466.72873 -0.00761 0.00000 0.00000 0.00000 - C 1.73661 0.01844 1.74990 0.04896 -0.05106 0.03314 1522.05052 -535.03192 101.07500 -0.00044 0.00000 0.00000 0.00000 - C 2.68729 0.85809 2.70120 -0.02413 0.04469 -0.03585 -398.94601 3.20053 -1448.83637 0.00179 0.00000 0.00000 0.00000 - C 1.78819 1.78429 3.57253 0.02678 -0.02618 -0.00652 1180.68213 -1323.45429 1206.69154 0.01010 0.00000 0.00000 0.00000 - C 2.66012 2.62008 4.44869 0.02181 0.05020 0.01072 588.53955 927.30855 -529.16389 -0.00007 0.00000 0.00000 0.00000 - C 1.76815 1.75185 -0.07602 -0.02869 0.00080 0.03602 -102.12147 589.27936 1206.90394 -0.00808 0.00000 0.00000 0.00000 - C 2.54409 2.65582 0.85177 0.07086 0.00323 0.02835 411.99993 299.63369 466.40468 -0.00816 0.00000 0.00000 0.00000 - C 1.78899 3.58310 1.78145 0.00714 0.00087 0.01017 -967.69332 -705.00279 159.48718 0.00522 0.00000 0.00000 0.00000 - C 2.71356 4.48192 2.68003 0.01557 -0.02543 -0.02606 48.07886 -63.31838 -1046.26939 0.00122 0.00000 0.00000 0.00000 - C 3.55416 1.83460 1.78789 -0.02222 -0.05984 -0.01554 -488.93805 26.74865 -61.99421 -0.00141 0.00000 0.00000 0.00000 - C 4.41155 2.66722 2.66756 0.01790 0.02895 -0.03374 -1439.37496 1375.81316 -64.61546 0.00944 0.00000 0.00000 0.00000 - C 3.58238 -0.00297 -0.01837 -0.00969 -0.00306 0.04974 -1415.92092 -149.49736 442.46104 -0.00230 0.00000 0.00000 0.00000 - C 4.52289 0.89619 0.90962 -0.06762 0.02372 -0.01284 -925.01486 -442.12113 -1323.34213 -0.00012 0.00000 0.00000 0.00000 -16 -time= 494.000 (fs) Energy= -92.33877 (Hartree) Temperature= 958.475 (Given Temp.= 668.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05446 3.54462 3.60019 0.01929 -0.01084 -0.02443 7.58717 22.02837 120.69910 0.00005 0.00000 0.00000 0.00000 - C 0.90061 4.40430 4.44496 -0.01751 0.04017 -0.00340 -135.17226 -359.45602 850.25332 0.00209 0.00000 0.00000 0.00000 - C 0.08325 1.79645 1.81911 -0.02986 -0.00673 -0.03600 1734.03993 35.48272 120.34570 -0.00397 0.00000 0.00000 0.00000 - C 0.92937 2.70649 2.68653 -0.02140 -0.01494 0.02928 70.01616 352.40626 -389.36470 -0.00515 0.00000 0.00000 0.00000 - C 1.75317 0.01125 1.75221 0.02819 -0.04075 0.02643 1655.93246 -719.23539 230.93372 0.00048 0.00000 0.00000 0.00000 - C 2.68249 0.85993 2.68587 -0.01338 0.03692 -0.01720 -480.05248 183.89820 -1532.99005 0.00271 0.00000 0.00000 0.00000 - C 1.80059 1.77055 3.58382 0.01343 -0.00952 -0.02629 1239.13290 -1373.78556 1129.47139 0.00758 0.00000 0.00000 0.00000 - C 2.66664 2.63100 4.44405 0.02589 0.03175 0.02161 651.79395 1091.40854 -463.54327 -0.00109 0.00000 0.00000 0.00000 - C 1.76601 1.75753 -0.06300 -0.02870 -0.00073 0.02161 -214.18486 567.64083 1301.87761 -0.00585 0.00000 0.00000 0.00000 - C 2.55091 2.65883 0.85738 0.06302 -0.00013 0.02773 681.23651 300.02789 561.48285 -0.00564 0.00000 0.00000 0.00000 - C 1.78001 3.57638 1.78339 0.01106 0.01026 -0.00026 -898.29203 -671.89117 193.88744 0.00583 0.00000 0.00000 0.00000 - C 2.71465 4.48029 2.66895 0.00632 -0.01953 -0.01150 108.84486 -163.65856 -1107.73982 -0.00058 0.00000 0.00000 0.00000 - C 3.54858 1.83243 1.78667 -0.02065 -0.05170 -0.02085 -558.52710 -216.64536 -122.30877 -0.00265 0.00000 0.00000 0.00000 - C 4.39848 2.68157 2.66557 0.03071 0.01100 -0.02306 -1306.56518 1435.02523 -198.49081 0.00650 0.00000 0.00000 0.00000 - C 3.56842 -0.00453 -0.01212 -0.00633 0.00741 0.03183 -1395.77709 -155.67606 625.13331 0.00045 0.00000 0.00000 0.00000 - C 4.51129 0.89291 0.89642 -0.05950 0.01760 0.00472 -1160.01295 -327.56993 -1319.64702 -0.00077 0.00000 0.00000 0.00000 -16 -time= 495.000 (fs) Energy= -92.34247 (Hartree) Temperature= 951.722 (Given Temp.= 668.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05360 3.54440 3.60035 0.01749 -0.00585 -0.02916 85.14694 -22.84766 16.58501 -0.00210 0.00000 0.00000 0.00000 - C 0.89861 4.40249 4.45296 -0.00420 0.03753 -0.00639 -200.28579 -181.44135 799.59446 0.00304 0.00000 0.00000 0.00000 - C 0.09863 1.79651 1.81881 -0.03987 -0.00607 -0.03677 1537.98440 6.65388 -30.55960 -0.00513 0.00000 0.00000 0.00000 - C 0.92918 2.70926 2.68399 -0.01408 -0.02371 0.04107 -19.74284 276.64214 -254.10434 -0.00226 0.00000 0.00000 0.00000 - C 1.77015 0.00272 1.75548 0.00680 -0.02822 0.01841 1698.07638 -852.95745 327.76636 0.00138 0.00000 0.00000 0.00000 - C 2.67735 0.86318 2.67051 -0.00269 0.02731 0.00116 -513.53560 325.22168 -1536.18353 0.00380 0.00000 0.00000 0.00000 - C 1.81298 1.75702 3.59356 0.00055 0.00707 -0.04204 1239.63149 -1352.84029 974.13582 0.00463 0.00000 0.00000 0.00000 - C 2.67392 2.64272 4.44049 0.02811 0.01203 0.03091 728.12695 1172.48576 -356.08252 -0.00187 0.00000 0.00000 0.00000 - C 1.76279 1.76293 -0.04967 -0.02674 -0.00153 0.00823 -321.14898 540.01388 1332.84492 -0.00368 0.00000 0.00000 0.00000 - C 2.55997 2.66169 0.86387 0.05267 -0.00390 0.02557 906.49958 286.43771 649.27186 -0.00319 0.00000 0.00000 0.00000 - C 1.77186 3.57036 1.78523 0.01452 0.01831 -0.00961 -814.76531 -601.34889 184.37413 0.00608 0.00000 0.00000 0.00000 - C 2.71594 4.47793 2.65789 -0.00377 -0.01326 0.00249 129.52999 -235.61044 -1106.32475 -0.00225 0.00000 0.00000 0.00000 - C 3.54240 1.82827 1.78465 -0.01748 -0.04105 -0.02495 -618.00255 -416.45875 -201.38801 -0.00347 0.00000 0.00000 0.00000 - C 4.38723 2.69574 2.66274 0.04056 -0.00726 -0.01174 -1125.88344 1417.29356 -283.22887 0.00319 0.00000 0.00000 0.00000 - C 3.55481 -0.00572 -0.00485 -0.00184 0.01777 0.01222 -1361.05426 -119.00132 726.72685 0.00335 0.00000 0.00000 0.00000 - C 4.49779 0.89049 0.88399 -0.04984 0.01102 0.02078 -1350.57695 -242.24244 -1243.42780 -0.00151 0.00000 0.00000 0.00000 -16 -time= 496.000 (fs) Energy= -92.34191 (Hartree) Temperature= 887.223 (Given Temp.= 667.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05208 3.54394 3.59933 0.01615 -0.00075 -0.03177 152.00842 -45.54515 -102.06347 -0.00401 0.00000 0.00000 0.00000 - C 0.89652 4.40227 4.46034 0.00843 0.03294 -0.01020 -208.39114 -21.69079 738.11113 0.00398 0.00000 0.00000 0.00000 - C 0.11171 1.79633 1.81703 -0.04778 -0.00494 -0.03476 1308.27473 -18.23688 -177.88072 -0.00613 0.00000 0.00000 0.00000 - C 0.92842 2.71094 2.68322 -0.00700 -0.03052 0.04882 -75.80818 168.42442 -76.79780 0.00072 0.00000 0.00000 0.00000 - C 1.78665 -0.00657 1.75936 -0.01350 -0.01474 0.01035 1649.88502 -929.11299 387.55252 0.00210 0.00000 0.00000 0.00000 - C 2.67233 0.86739 2.65588 0.00711 0.01676 0.01784 -501.57868 421.10319 -1463.11269 0.00485 0.00000 0.00000 0.00000 - C 1.82485 1.74438 3.60117 -0.01124 0.02231 -0.05271 1186.60879 -1264.07202 760.74999 0.00147 0.00000 0.00000 0.00000 - C 2.68201 2.65441 4.43834 0.02820 -0.00790 0.03792 809.28358 1168.84083 -215.33723 -0.00233 0.00000 0.00000 0.00000 - C 1.75864 1.76803 -0.03661 -0.02309 -0.00162 -0.00339 -414.99167 509.74542 1306.70125 -0.00190 0.00000 0.00000 0.00000 - C 2.57076 2.66427 0.87111 0.04020 -0.00758 0.02149 1078.99947 257.87635 723.68434 -0.00095 0.00000 0.00000 0.00000 - C 1.76466 3.56536 1.78660 0.01739 0.02437 -0.01667 -719.82510 -500.58395 137.25159 0.00603 0.00000 0.00000 0.00000 - C 2.71703 4.47514 2.64742 -0.01395 -0.00676 0.01475 108.45743 -278.75650 -1047.03341 -0.00370 0.00000 0.00000 0.00000 - C 3.53578 1.82263 1.78172 -0.01266 -0.02885 -0.02735 -661.20166 -563.89855 -293.31544 -0.00383 0.00000 0.00000 0.00000 - C 4.37811 2.70899 2.65956 0.04718 -0.02458 -0.00075 -911.83847 1324.78505 -318.11638 -0.00014 0.00000 0.00000 0.00000 - C 3.54173 -0.00614 0.00259 0.00382 0.02716 -0.00750 -1307.92450 -41.93601 743.70730 0.00616 0.00000 0.00000 0.00000 - C 4.48287 0.88862 0.87295 -0.03918 0.00501 0.03405 -1491.95807 -186.94243 -1104.10099 -0.00231 0.00000 0.00000 0.00000 -16 -time= 497.000 (fs) Energy= -92.33820 (Hartree) Temperature= 778.977 (Given Temp.= 667.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04998 3.54347 3.59707 0.01534 0.00399 -0.03189 210.34547 -46.57204 -225.83371 -0.00558 0.00000 0.00000 0.00000 - C 0.89487 4.40340 4.46697 0.01929 0.02703 -0.01488 -164.85850 112.31010 663.32431 0.00497 0.00000 0.00000 0.00000 - C 0.12227 1.79596 1.81393 -0.05350 -0.00334 -0.03011 1055.71433 -37.45953 -310.26243 -0.00677 0.00000 0.00000 0.00000 - C 0.92741 2.71132 2.68446 -0.00030 -0.03513 0.05211 -100.64625 37.36260 123.93932 0.00357 0.00000 0.00000 0.00000 - C 1.80186 -0.01604 1.76348 -0.03126 -0.00156 0.00320 1520.32705 -946.49277 411.72113 0.00266 0.00000 0.00000 0.00000 - C 2.66783 0.87209 2.64264 0.01531 0.00605 0.03169 -450.07128 469.58978 -1324.53058 0.00577 0.00000 0.00000 0.00000 - C 1.83572 1.73322 3.60630 -0.02172 0.03510 -0.05795 1087.23438 -1116.54162 513.17509 -0.00181 0.00000 0.00000 0.00000 - C 2.69088 2.66525 4.43781 0.02612 -0.02673 0.04224 886.40015 1083.69698 -52.37496 -0.00269 0.00000 0.00000 0.00000 - C 1.75375 1.77283 -0.02427 -0.01812 -0.00127 -0.01279 -489.43088 479.95597 1233.55813 -0.00062 0.00000 0.00000 0.00000 - C 2.58268 2.66642 0.87889 0.02630 -0.01070 0.01535 1192.34803 215.42937 777.60063 0.00095 0.00000 0.00000 0.00000 - C 1.75849 3.56156 1.78724 0.01947 0.02791 -0.02080 -616.85695 -379.41812 63.60412 0.00571 0.00000 0.00000 0.00000 - C 2.71750 4.47221 2.63802 -0.02357 -0.00012 0.02455 47.13283 -293.49126 -939.86892 -0.00487 0.00000 0.00000 0.00000 - C 3.52896 1.81608 1.77781 -0.00642 -0.01627 -0.02774 -682.33324 -654.90717 -390.52592 -0.00376 0.00000 0.00000 0.00000 - C 4.37131 2.72064 2.65649 0.05063 -0.03984 0.00910 -679.76512 1165.16453 -306.71069 -0.00336 0.00000 0.00000 0.00000 - C 3.52940 -0.00544 0.00938 0.01034 0.03462 -0.02579 -1233.06373 69.64947 679.55622 0.00877 0.00000 0.00000 0.00000 - C 4.46704 0.88704 0.86378 -0.02783 0.00041 0.04372 -1582.47629 -158.27630 -916.37174 -0.00295 0.00000 0.00000 0.00000 -16 -time= 498.000 (fs) Energy= -92.33295 (Hartree) Temperature= 649.975 (Given Temp.= 667.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04735 3.54319 3.59363 0.01506 0.00797 -0.02950 262.63822 -28.37208 -344.29401 -0.00680 0.00000 0.00000 0.00000 - C 0.89408 4.40556 4.47270 0.02759 0.02051 -0.02018 -79.37677 216.30296 572.75267 0.00590 0.00000 0.00000 0.00000 - C 0.13018 1.79546 1.80975 -0.05719 -0.00152 -0.02320 791.08113 -49.28350 -417.65281 -0.00700 0.00000 0.00000 0.00000 - C 0.92644 2.71025 2.68775 0.00592 -0.03749 0.05090 -97.24105 -106.32429 328.73884 0.00609 0.00000 0.00000 0.00000 - C 1.81510 -0.02513 1.76753 -0.04555 0.01051 -0.00243 1324.22325 -909.35286 405.72910 0.00307 0.00000 0.00000 0.00000 - C 2.66416 0.87681 2.63128 0.02160 -0.00414 0.04224 -367.59204 472.40837 -1135.67138 0.00654 0.00000 0.00000 0.00000 - C 1.84522 1.72398 3.60886 -0.03100 0.04499 -0.05827 949.53160 -923.52470 255.51160 -0.00511 0.00000 0.00000 0.00000 - C 2.70039 2.67451 4.43902 0.02221 -0.04310 0.04361 951.18076 925.92574 120.67658 -0.00306 0.00000 0.00000 0.00000 - C 1.74835 1.77736 -0.01302 -0.01210 -0.00075 -0.01997 -540.15874 452.76383 1125.23490 0.00026 0.00000 0.00000 0.00000 - C 2.59512 2.66805 0.88692 0.01175 -0.01263 0.00736 1243.83249 162.28103 803.90205 0.00254 0.00000 0.00000 0.00000 - C 1.75339 3.55907 1.78701 0.02071 0.02900 -0.02160 -509.90126 -249.28321 -23.35339 0.00516 0.00000 0.00000 0.00000 - C 2.71700 4.46940 2.63004 -0.03203 0.00645 0.03147 -50.27908 -280.53626 -797.54553 -0.00569 0.00000 0.00000 0.00000 - C 3.52219 1.80917 1.77297 0.00078 -0.00438 -0.02600 -676.97171 -690.57712 -484.65995 -0.00336 0.00000 0.00000 0.00000 - C 4.36687 2.73015 2.65393 0.05139 -0.05225 0.01716 -444.04370 950.67293 -255.85704 -0.00637 0.00000 0.00000 0.00000 - C 3.51805 -0.00338 0.01483 0.01717 0.03948 -0.04117 -1134.68351 206.27307 544.16229 0.01107 0.00000 0.00000 0.00000 - C 4.45082 0.88554 0.85681 -0.01600 -0.00244 0.04944 -1622.23959 -149.37391 -697.67391 -0.00326 0.00000 0.00000 0.00000 -16 -time= 499.000 (fs) Energy= -92.32780 (Hartree) Temperature= 524.101 (Given Temp.= 666.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04424 3.54324 3.58915 0.01509 0.01094 -0.02470 311.36561 5.09502 -447.64597 -0.00771 0.00000 0.00000 0.00000 - C 0.89444 4.40845 4.47735 0.03287 0.01396 -0.02557 35.63636 289.19135 465.00512 0.00679 0.00000 0.00000 0.00000 - C 0.13542 1.79493 1.80483 -0.05887 0.00006 -0.01462 523.71105 -53.22017 -492.21706 -0.00691 0.00000 0.00000 0.00000 - C 0.92575 2.70772 2.69294 0.01146 -0.03768 0.04551 -68.93268 -252.97048 519.34825 0.00812 0.00000 0.00000 0.00000 - C 1.82589 -0.03338 1.77131 -0.05571 0.02064 -0.00622 1079.46970 -825.28575 377.36113 0.00325 0.00000 0.00000 0.00000 - C 2.66152 0.88115 2.62215 0.02578 -0.01328 0.04909 -263.57595 433.97492 -912.93938 0.00713 0.00000 0.00000 0.00000 - C 1.85302 1.71699 3.60894 -0.03902 0.05180 -0.05446 780.73058 -699.51734 8.44172 -0.00811 0.00000 0.00000 0.00000 - C 2.71036 2.68160 4.44193 0.01681 -0.05580 0.04192 997.22695 709.34963 291.36103 -0.00360 0.00000 0.00000 0.00000 - C 1.74270 1.78164 -0.00309 -0.00538 -0.00026 -0.02505 -564.38655 428.93686 993.03809 0.00090 0.00000 0.00000 0.00000 - C 2.60746 2.66908 0.89489 -0.00269 -0.01298 -0.00206 1234.22059 103.76221 796.85299 0.00381 0.00000 0.00000 0.00000 - C 1.74936 3.55786 1.78591 0.02100 0.02769 -0.01932 -402.94261 -120.74828 -109.50509 0.00450 0.00000 0.00000 0.00000 - C 2.71522 4.46699 2.62371 -0.03885 0.01283 0.03553 -177.45796 -241.68249 -633.84469 -0.00608 0.00000 0.00000 0.00000 - C 3.51576 1.80241 1.76729 0.00842 0.00584 -0.02203 -642.88840 -676.68172 -567.44942 -0.00271 0.00000 0.00000 0.00000 - C 4.36471 2.73711 2.65218 0.04992 -0.06127 0.02305 -216.15973 695.97210 -174.78577 -0.00903 0.00000 0.00000 0.00000 - C 3.50792 0.00018 0.01836 0.02350 0.04101 -0.05252 -1013.39667 356.25205 352.94114 0.01302 0.00000 0.00000 0.00000 - C 4.43470 0.88402 0.85215 -0.00393 -0.00348 0.05124 -1612.62029 -152.42790 -465.96211 -0.00338 0.00000 0.00000 0.00000 -16 -time= 500.000 (fs) Energy= -92.32406 (Hartree) Temperature= 420.426 (Given Temp.= 666.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04066 3.54373 3.58388 0.01535 0.01270 -0.01808 358.17154 49.08715 -527.20554 -0.00833 0.00000 0.00000 0.00000 - C 0.89610 4.41178 4.48076 0.03494 0.00790 -0.03037 166.74143 332.55648 340.72462 0.00758 0.00000 0.00000 0.00000 - C 0.13804 1.79443 1.79954 -0.05871 0.00100 -0.00508 262.04475 -50.56869 -529.01366 -0.00652 0.00000 0.00000 0.00000 - C 0.92555 2.70379 2.69974 0.01606 -0.03590 0.03671 -19.59296 -393.83646 679.84417 0.00949 0.00000 0.00000 0.00000 - C 1.83395 -0.04043 1.77466 -0.06156 0.02837 -0.00826 805.45896 -704.61212 335.22878 0.00323 0.00000 0.00000 0.00000 - C 2.66005 0.88476 2.61542 0.02786 -0.02077 0.05241 -147.57350 360.70193 -673.25131 0.00745 0.00000 0.00000 0.00000 - C 1.85890 1.71240 3.60682 -0.04549 0.05557 -0.04743 587.66313 -458.59281 -211.94868 -0.01048 0.00000 0.00000 0.00000 - C 2.72056 2.68612 4.44641 0.01044 -0.06389 0.03714 1020.02640 451.80874 447.64695 -0.00440 0.00000 0.00000 0.00000 - C 1.73710 1.78573 0.00538 0.00170 -0.00006 -0.02833 -560.72731 408.50770 847.02540 0.00141 0.00000 0.00000 0.00000 - C 2.61914 2.66955 0.90242 -0.01605 -0.01153 -0.01223 1167.51886 46.60439 752.57557 0.00474 0.00000 0.00000 0.00000 - C 1.74636 3.55783 1.78408 0.02040 0.02442 -0.01452 -299.97231 -3.40639 -182.58290 0.00379 0.00000 0.00000 0.00000 - C 2.71196 4.46520 2.61909 -0.04372 0.01879 0.03682 -326.54038 -178.93548 -461.58218 -0.00607 0.00000 0.00000 0.00000 - C 3.50996 1.79618 1.76099 0.01585 0.01371 -0.01595 -579.91316 -622.52815 -630.80949 -0.00185 0.00000 0.00000 0.00000 - C 4.36466 2.74128 2.65145 0.04663 -0.06657 0.02651 -4.76248 416.93583 -73.67401 -0.01117 0.00000 0.00000 0.00000 - C 3.49919 0.00524 0.01960 0.02871 0.03891 -0.05899 -872.78080 505.89802 124.80008 0.01451 0.00000 0.00000 0.00000 - C 4.41914 0.88242 0.84977 0.00803 -0.00284 0.04938 -1555.76217 -159.62014 -237.77783 -0.00339 0.00000 0.00000 0.00000 -16 -time= 501.000 (fs) Energy= -92.32243 (Hartree) Temperature= 349.930 (Given Temp.= 666.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03662 3.54472 3.57811 0.01571 0.01321 -0.01017 404.35275 98.34053 -577.02759 -0.00868 0.00000 0.00000 0.00000 - C 0.89911 4.41528 4.48278 0.03388 0.00272 -0.03402 300.55679 349.89445 202.96754 0.00815 0.00000 0.00000 0.00000 - C 0.13817 1.79398 1.79428 -0.05672 0.00095 0.00471 13.01612 -44.24927 -526.19399 -0.00595 0.00000 0.00000 0.00000 - C 0.92602 2.69857 2.70772 0.01944 -0.03229 0.02541 46.08988 -521.61691 798.38467 0.01014 0.00000 0.00000 0.00000 - C 1.83916 -0.04602 1.77753 -0.06319 0.03338 -0.00880 520.93502 -558.81437 287.14830 0.00307 0.00000 0.00000 0.00000 - C 2.65976 0.88737 2.61110 0.02797 -0.02629 0.05253 -28.53982 260.86655 -431.61633 0.00750 0.00000 0.00000 0.00000 - C 1.86268 1.71026 3.60288 -0.05007 0.05632 -0.03814 377.74801 -213.63961 -394.31512 -0.01198 0.00000 0.00000 0.00000 - C 2.73073 2.68786 4.45219 0.00335 -0.06671 0.02954 1017.19194 173.61346 578.15738 -0.00541 0.00000 0.00000 0.00000 - C 1.73180 1.78963 0.01233 0.00884 -0.00025 -0.03018 -529.27689 390.31520 695.24581 0.00179 0.00000 0.00000 0.00000 - C 2.62965 2.66953 0.90912 -0.02764 -0.00828 -0.02243 1051.06753 -2.01284 670.05408 0.00538 0.00000 0.00000 0.00000 - C 1.74432 3.55879 1.78175 0.01908 0.01972 -0.00797 -204.36278 95.53506 -233.16837 0.00306 0.00000 0.00000 0.00000 - C 2.70706 4.46425 2.61617 -0.04644 0.02414 0.03581 -489.04769 -95.02909 -292.28770 -0.00566 0.00000 0.00000 0.00000 - C 3.50506 1.79079 1.75431 0.02251 0.01886 -0.00806 -490.40461 -539.60243 -667.44617 -0.00087 0.00000 0.00000 0.00000 - C 4.36650 2.74257 2.65182 0.04191 -0.06804 0.02749 183.88288 129.45511 36.81673 -0.01268 0.00000 0.00000 0.00000 - C 3.49201 0.01165 0.01841 0.03243 0.03313 -0.06033 -718.33581 640.97954 -119.15089 0.01545 0.00000 0.00000 0.00000 - C 4.40459 0.88078 0.84949 0.01946 -0.00087 0.04430 -1454.87331 -164.03536 -27.56834 -0.00331 0.00000 0.00000 0.00000 -16 -time= 502.000 (fs) Energy= -92.32301 (Hartree) Temperature= 314.612 (Given Temp.= 665.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03211 3.54619 3.57218 0.01604 0.01252 -0.00170 450.55087 147.69643 -593.52455 -0.00879 0.00000 0.00000 0.00000 - C 0.90336 4.41874 4.48335 0.02995 -0.00135 -0.03595 424.69815 346.07051 56.73065 0.00846 0.00000 0.00000 0.00000 - C 0.13600 1.79360 1.78943 -0.05290 -0.00045 0.01405 -217.17938 -38.45576 -484.63600 -0.00530 0.00000 0.00000 0.00000 - C 0.92724 2.69227 2.71640 0.02125 -0.02713 0.01255 122.67010 -629.98141 867.27679 0.01008 0.00000 0.00000 0.00000 - C 1.84159 -0.05001 1.77992 -0.06088 0.03556 -0.00820 242.90734 -399.83563 239.39188 0.00280 0.00000 0.00000 0.00000 - C 2.66062 0.88880 2.60910 0.02627 -0.02947 0.04995 85.70559 143.43975 -200.57864 0.00728 0.00000 0.00000 0.00000 - C 1.86427 1.71050 3.59756 -0.05231 0.05414 -0.02735 158.92132 23.43182 -531.76648 -0.01251 0.00000 0.00000 0.00000 - C 2.74060 2.68682 4.45892 -0.00439 -0.06422 0.01953 987.25947 -103.65956 673.11278 -0.00652 0.00000 0.00000 0.00000 - C 1.72709 1.79336 0.01777 0.01571 -0.00084 -0.03081 -471.07385 372.75298 543.58608 0.00204 0.00000 0.00000 0.00000 - C 2.63859 2.66918 0.91463 -0.03685 -0.00352 -0.03182 894.30684 -35.34124 550.80443 0.00579 0.00000 0.00000 0.00000 - C 1.74314 3.56050 1.77920 0.01710 0.01413 -0.00061 -118.58846 171.32049 -255.41056 0.00226 0.00000 0.00000 0.00000 - C 2.70050 4.46432 2.61482 -0.04691 0.02859 0.03290 -656.24851 6.76646 -134.84417 -0.00490 0.00000 0.00000 0.00000 - C 3.50127 1.78638 1.74760 0.02793 0.02130 0.00115 -378.55677 -440.21679 -671.53574 0.00009 0.00000 0.00000 0.00000 - C 4.36995 2.74106 2.65328 0.03602 -0.06582 0.02604 345.49364 -151.30193 146.57293 -0.01350 0.00000 0.00000 0.00000 - C 3.48644 0.01913 0.01483 0.03460 0.02417 -0.05682 -556.61868 747.78697 -358.11942 0.01579 0.00000 0.00000 0.00000 - C 4.39145 0.87918 0.85102 0.02995 0.00211 0.03666 -1314.24766 -160.47309 152.94001 -0.00308 0.00000 0.00000 0.00000 -16 -time= 503.000 (fs) Energy= -92.32536 (Hartree) Temperature= 308.920 (Given Temp.= 665.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02714 3.54812 3.56642 0.01631 0.01069 0.00664 496.89880 192.41578 -575.94384 -0.00865 0.00000 0.00000 0.00000 - C 0.90864 4.42200 4.48244 0.02355 -0.00423 -0.03594 528.43507 326.47902 -91.09331 0.00847 0.00000 0.00000 0.00000 - C 0.13177 1.79321 1.78535 -0.04730 -0.00316 0.02247 -422.64828 -38.64841 -407.74101 -0.00459 0.00000 0.00000 0.00000 - C 0.92928 2.68513 2.72522 0.02116 -0.02058 -0.00093 203.55400 -713.91949 882.62402 0.00941 0.00000 0.00000 0.00000 - C 1.84145 -0.05241 1.78189 -0.05522 0.03501 -0.00683 -13.75029 -239.34639 196.47260 0.00248 0.00000 0.00000 0.00000 - C 2.66250 0.88898 2.60920 0.02297 -0.03022 0.04527 188.43957 18.27100 10.06137 0.00683 0.00000 0.00000 0.00000 - C 1.86367 1.71292 3.59135 -0.05182 0.04918 -0.01570 -59.59372 241.78527 -620.59620 -0.01207 0.00000 0.00000 0.00000 - C 2.74989 2.68322 4.46617 -0.01284 -0.05683 0.00780 928.82206 -359.42943 724.69344 -0.00759 0.00000 0.00000 0.00000 - C 1.72321 1.79690 0.02173 0.02209 -0.00180 -0.03048 -388.27801 354.14507 396.60831 0.00210 0.00000 0.00000 0.00000 - C 2.64567 2.66869 0.91862 -0.04316 0.00222 -0.03965 708.23662 -48.06597 399.44288 0.00597 0.00000 0.00000 0.00000 - C 1.74269 3.56271 1.77673 0.01461 0.00818 0.00674 -44.63044 221.60465 -247.27536 0.00142 0.00000 0.00000 0.00000 - C 2.69231 4.46554 2.61486 -0.04523 0.03187 0.02857 -819.45928 122.34571 4.02046 -0.00387 0.00000 0.00000 0.00000 - C 3.49877 1.78303 1.74120 0.03181 0.02128 0.01105 -250.05659 -335.82115 -639.22482 0.00089 0.00000 0.00000 0.00000 - C 4.37472 2.73694 2.65574 0.02923 -0.06028 0.02235 477.04156 -411.58775 246.10847 -0.01358 0.00000 0.00000 0.00000 - C 3.48250 0.02728 0.00910 0.03543 0.01272 -0.04905 -393.81520 815.04100 -573.41501 0.01550 0.00000 0.00000 0.00000 - C 4.38005 0.87773 0.85398 0.03908 0.00564 0.02718 -1139.19587 -145.26892 295.25801 -0.00272 0.00000 0.00000 0.00000 -16 -time= 504.000 (fs) Energy= -92.32870 (Hartree) Temperature= 322.394 (Given Temp.= 665.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02171 3.55040 3.56115 0.01645 0.00790 0.01422 543.23902 228.22562 -526.19705 -0.00827 0.00000 0.00000 0.00000 - C 0.91467 4.42497 4.48011 0.01536 -0.00592 -0.03385 602.91067 296.55465 -233.04655 0.00817 0.00000 0.00000 0.00000 - C 0.12579 1.79271 1.78235 -0.04021 -0.00706 0.02944 -597.88209 -49.85669 -300.48985 -0.00381 0.00000 0.00000 0.00000 - C 0.93209 2.67744 2.73366 0.01901 -0.01291 -0.01416 281.11446 -769.12544 844.20331 0.00830 0.00000 0.00000 0.00000 - C 1.83908 -0.05329 1.78350 -0.04676 0.03194 -0.00504 -237.17524 -87.92089 161.18022 0.00214 0.00000 0.00000 0.00000 - C 2.66524 0.88793 2.61113 0.01838 -0.02860 0.03913 273.95942 -104.85909 193.26196 0.00618 0.00000 0.00000 0.00000 - C 1.86100 1.71723 3.58476 -0.04838 0.04158 -0.00377 -267.43433 431.65534 -659.64720 -0.01075 0.00000 0.00000 0.00000 - C 2.75829 2.67747 4.47345 -0.02195 -0.04532 -0.00476 840.03703 -575.53992 727.88416 -0.00845 0.00000 0.00000 0.00000 - C 1.72037 1.80023 0.02431 0.02763 -0.00301 -0.02936 -283.61852 332.95901 257.57751 0.00194 0.00000 0.00000 0.00000 - C 2.65073 2.66832 0.92085 -0.04628 0.00836 -0.04528 505.24163 -37.08889 223.13929 0.00593 0.00000 0.00000 0.00000 - C 1.74285 3.56518 1.77463 0.01173 0.00233 0.01331 16.16929 246.12378 -210.07455 0.00052 0.00000 0.00000 0.00000 - C 2.68260 4.46801 2.61606 -0.04139 0.03366 0.02337 -970.65432 246.77020 119.78051 -0.00278 0.00000 0.00000 0.00000 - C 3.49766 1.78066 1.73551 0.03380 0.01937 0.02080 -111.46314 -236.26945 -569.14128 0.00149 0.00000 0.00000 0.00000 - C 4.38049 2.73055 2.65901 0.02177 -0.05171 0.01674 576.53062 -639.60689 327.14407 -0.01300 0.00000 0.00000 0.00000 - C 3.48016 0.03562 0.00160 0.03524 -0.00008 -0.03814 -234.88002 834.56992 -749.51285 0.01471 0.00000 0.00000 0.00000 - C 4.37069 0.87656 0.85792 0.04642 0.00932 0.01665 -936.09448 -116.59126 393.93832 -0.00232 0.00000 0.00000 0.00000 -16 -time= 505.000 (fs) Energy= -92.33221 (Hartree) Temperature= 343.165 (Given Temp.= 664.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01582 3.55292 3.55667 0.01639 0.00441 0.02055 589.22503 251.69454 -448.43241 -0.00772 0.00000 0.00000 0.00000 - C 0.92109 4.42758 4.47650 0.00603 -0.00667 -0.02977 642.19887 261.35366 -361.37729 0.00758 0.00000 0.00000 0.00000 - C 0.11841 1.79195 1.78065 -0.03190 -0.01161 0.03463 -738.57699 -76.55789 -169.52613 -0.00298 0.00000 0.00000 0.00000 - C 0.93556 2.66952 2.74121 0.01479 -0.00439 -0.02647 347.37496 -792.36909 755.02314 0.00700 0.00000 0.00000 0.00000 - C 1.83490 -0.05284 1.78485 -0.03634 0.02674 -0.00311 -418.10494 44.97926 134.79946 0.00184 0.00000 0.00000 0.00000 - C 2.66862 0.88576 2.61458 0.01286 -0.02482 0.03210 337.96028 -216.87185 344.85071 0.00541 0.00000 0.00000 0.00000 - C 1.85646 1.72307 3.57826 -0.04207 0.03166 0.00800 -453.75604 584.02248 -649.82394 -0.00872 0.00000 0.00000 0.00000 - C 2.76548 2.67009 4.48026 -0.03142 -0.03089 -0.01720 719.01638 -737.56017 681.22885 -0.00899 0.00000 0.00000 0.00000 - C 1.71876 1.80331 0.02560 0.03203 -0.00446 -0.02758 -161.03155 308.20028 128.90468 0.00161 0.00000 0.00000 0.00000 - C 2.65371 2.66831 0.92117 -0.04615 0.01415 -0.04815 298.20508 -1.73101 31.22246 0.00566 0.00000 0.00000 0.00000 - C 1.74348 3.56764 1.77315 0.00850 -0.00297 0.01840 62.93446 246.31394 -147.95163 -0.00044 0.00000 0.00000 0.00000 - C 2.67158 4.47175 2.61816 -0.03553 0.03379 0.01792 -1102.04216 374.01269 210.23659 -0.00187 0.00000 0.00000 0.00000 - C 3.49796 1.77918 1.73088 0.03384 0.01619 0.02958 29.63673 -148.73623 -463.05285 0.00186 0.00000 0.00000 0.00000 - C 4.38692 2.72230 2.66284 0.01395 -0.04086 0.00963 642.83469 -825.13427 382.86890 -0.01188 0.00000 0.00000 0.00000 - C 3.47932 0.04365 -0.00716 0.03430 -0.01294 -0.02519 -83.26910 802.71384 -875.72360 0.01356 0.00000 0.00000 0.00000 - C 4.36357 0.87582 0.86238 0.05176 0.01274 0.00588 -712.60569 -74.33017 446.75307 -0.00193 0.00000 0.00000 0.00000 -16 -time= 506.000 (fs) Energy= -92.33524 (Hartree) Temperature= 361.052 (Given Temp.= 664.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00948 3.55552 3.55318 0.01591 0.00046 0.02511 634.09424 260.43501 -348.53542 -0.00704 0.00000 0.00000 0.00000 - C 0.92752 4.42983 4.47181 -0.00359 -0.00669 -0.02389 643.09380 224.77720 -468.89032 0.00666 0.00000 0.00000 0.00000 - C 0.10999 1.79074 1.78043 -0.02312 -0.01623 0.03771 -841.49891 -120.94123 -22.59975 -0.00213 0.00000 0.00000 0.00000 - C 0.93951 2.66170 2.74742 0.00869 0.00459 -0.03726 394.53564 -781.42477 620.35821 0.00572 0.00000 0.00000 0.00000 - C 1.82939 -0.05132 1.78602 -0.02475 0.02004 -0.00127 -550.70059 151.89647 117.46637 0.00167 0.00000 0.00000 0.00000 - C 2.67240 0.88267 2.61921 0.00677 -0.01927 0.02472 377.61319 -309.76300 462.82741 0.00464 0.00000 0.00000 0.00000 - C 1.85038 1.72999 3.57232 -0.03325 0.01995 0.01918 -608.31709 691.30806 -593.55884 -0.00616 0.00000 0.00000 0.00000 - C 2.77113 2.66173 4.48613 -0.04062 -0.01502 -0.02852 565.08844 -836.19452 586.87505 -0.00918 0.00000 0.00000 0.00000 - C 1.71851 1.80610 0.02572 0.03491 -0.00589 -0.02531 -25.41976 278.86549 12.47282 0.00116 0.00000 0.00000 0.00000 - C 2.65471 2.66886 0.91951 -0.04272 0.01899 -0.04791 99.76848 55.74071 -165.18265 0.00512 0.00000 0.00000 0.00000 - C 1.74443 3.56989 1.77247 0.00501 -0.00743 0.02161 94.90435 225.30290 -67.67350 -0.00144 0.00000 0.00000 0.00000 - C 2.65952 4.47672 2.62091 -0.02784 0.03195 0.01272 -1206.52012 497.59079 275.54072 -0.00124 0.00000 0.00000 0.00000 - C 3.49961 1.77840 1.72762 0.03196 0.01239 0.03662 165.67178 -77.62765 -325.96406 0.00204 0.00000 0.00000 0.00000 - C 4.39368 2.71268 2.66692 0.00610 -0.02841 0.00159 675.83095 -961.04508 408.26333 -0.01040 0.00000 0.00000 0.00000 - C 3.47991 0.05086 -0.01662 0.03267 -0.02480 -0.01152 58.71903 720.99465 -945.98793 0.01214 0.00000 0.00000 0.00000 - C 4.35880 0.87562 0.86693 0.05494 0.01562 -0.00434 -476.86344 -19.91502 454.58857 -0.00157 0.00000 0.00000 0.00000 -16 -time= 507.000 (fs) Energy= -92.33746 (Hartree) Temperature= 369.918 (Given Temp.= 664.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00271 3.55805 3.55084 0.01490 -0.00356 0.02772 676.31701 253.15780 -234.16184 -0.00624 0.00000 0.00000 0.00000 - C 0.93358 4.43172 4.46631 -0.01264 -0.00624 -0.01664 605.78084 189.69265 -549.37042 0.00541 0.00000 0.00000 0.00000 - C 0.10093 1.78891 1.78174 -0.01461 -0.02003 0.03837 -906.34301 -182.72748 131.57042 -0.00130 0.00000 0.00000 0.00000 - C 0.94367 2.65435 2.75189 0.00119 0.01355 -0.04611 415.80697 -735.56062 447.54618 0.00457 0.00000 0.00000 0.00000 - C 1.82307 -0.04904 1.78711 -0.01283 0.01247 0.00022 -632.28834 227.92235 108.41077 0.00166 0.00000 0.00000 0.00000 - C 2.67631 0.87889 2.62468 0.00062 -0.01266 0.01758 391.67424 -377.31674 547.27727 0.00391 0.00000 0.00000 0.00000 - C 1.84315 1.73747 3.56738 -0.02252 0.00724 0.02926 -722.42554 748.18182 -494.74741 -0.00335 0.00000 0.00000 0.00000 - C 2.77493 2.65305 4.49064 -0.04877 0.00089 -0.03784 380.07684 -868.08318 450.74604 -0.00895 0.00000 0.00000 0.00000 - C 1.71968 1.80855 0.02482 0.03592 -0.00713 -0.02264 117.03030 245.13134 -90.58912 0.00074 0.00000 0.00000 0.00000 - C 2.65393 2.67017 0.91597 -0.03625 0.02242 -0.04457 -77.51746 130.88192 -353.87055 0.00430 0.00000 0.00000 0.00000 - C 1.74555 3.57176 1.77270 0.00135 -0.01074 0.02266 111.68409 187.20276 22.66586 -0.00238 0.00000 0.00000 0.00000 - C 2.64674 4.48282 2.62409 -0.01849 0.02799 0.00820 -1277.78208 609.95010 317.78296 -0.00099 0.00000 0.00000 0.00000 - C 3.50251 1.77815 1.72597 0.02827 0.00851 0.04131 289.43015 -24.63969 -165.64796 0.00209 0.00000 0.00000 0.00000 - C 4.40044 2.70225 2.67093 -0.00138 -0.01519 -0.00672 676.74566 -1042.99756 400.68114 -0.00874 0.00000 0.00000 0.00000 - C 3.48180 0.05681 -0.02621 0.03033 -0.03465 0.00170 189.09960 595.02852 -959.57116 0.01049 0.00000 0.00000 0.00000 - C 4.35643 0.87606 0.87114 0.05596 0.01768 -0.01321 -237.28930 44.17601 421.27783 -0.00122 0.00000 0.00000 0.00000 -16 -time= 508.000 (fs) Energy= -92.33888 (Hartree) Temperature= 368.417 (Given Temp.= 663.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00443 3.56035 3.54971 0.01317 -0.00738 0.02822 713.93916 230.05768 -113.44998 -0.00537 0.00000 0.00000 0.00000 - C 0.93892 4.43330 4.46033 -0.02046 -0.00572 -0.00833 533.81526 157.83141 -598.41384 0.00390 0.00000 0.00000 0.00000 - C 0.09157 1.78633 1.78458 -0.00711 -0.02223 0.03636 -935.60661 -258.15612 283.32072 -0.00053 0.00000 0.00000 0.00000 - C 0.94773 2.64779 2.75435 -0.00702 0.02171 -0.05243 406.43780 -655.96037 245.25926 0.00358 0.00000 0.00000 0.00000 - C 1.81643 -0.04633 1.78817 -0.00144 0.00471 0.00110 -663.51325 270.83181 105.86789 0.00176 0.00000 0.00000 0.00000 - C 2.68012 0.87473 2.63068 -0.00507 -0.00558 0.01117 380.78840 -416.27967 600.57362 0.00325 0.00000 0.00000 0.00000 - C 1.83525 1.74499 3.56379 -0.01085 -0.00549 0.03765 -790.01303 752.40534 -359.02056 -0.00057 0.00000 0.00000 0.00000 - C 2.77662 2.64470 4.49346 -0.05496 0.01548 -0.04440 168.78876 -835.50469 281.99192 -0.00827 0.00000 0.00000 0.00000 - C 1.72227 1.81063 0.02302 0.03475 -0.00793 -0.01972 258.87748 207.79136 -179.39450 0.00052 0.00000 0.00000 0.00000 - C 2.65171 2.67235 0.91074 -0.02724 0.02418 -0.03834 -222.56184 217.47536 -523.00896 0.00322 0.00000 0.00000 0.00000 - C 1.74668 3.57314 1.77384 -0.00236 -0.01271 0.02144 113.15664 137.12533 114.20273 -0.00318 0.00000 0.00000 0.00000 - C 2.63363 4.48985 2.62750 -0.00773 0.02183 0.00468 -1310.37090 703.14503 340.62749 -0.00117 0.00000 0.00000 0.00000 - C 3.50645 1.77826 1.72605 0.02319 0.00490 0.04330 394.39481 10.65316 8.00097 0.00207 0.00000 0.00000 0.00000 - C 4.40692 2.69156 2.67453 -0.00805 -0.00208 -0.01462 648.19209 -1069.93010 360.12679 -0.00704 0.00000 0.00000 0.00000 - C 3.48486 0.06115 -0.03541 0.02713 -0.04181 0.01353 305.77384 434.09674 -920.31283 0.00862 0.00000 0.00000 0.00000 - C 4.35641 0.87720 0.87468 0.05500 0.01878 -0.02015 -2.09858 114.41774 353.62927 -0.00081 0.00000 0.00000 0.00000 -16 -time= 509.000 (fs) Energy= -92.33976 (Hartree) Temperature= 359.226 (Given Temp.= 663.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01187 3.56228 3.54976 0.01055 -0.01064 0.02662 744.32521 192.49408 5.12390 -0.00442 0.00000 0.00000 0.00000 - C 0.94325 4.43460 4.45420 -0.02649 -0.00520 0.00052 433.18596 129.31591 -612.93673 0.00223 0.00000 0.00000 0.00000 - C 0.08222 1.78293 1.78880 -0.00124 -0.02226 0.03160 -934.71489 -340.46504 422.27167 0.00014 0.00000 0.00000 0.00000 - C 0.95138 2.64232 2.75459 -0.01511 0.02846 -0.05576 364.58282 -546.72524 24.20757 0.00277 0.00000 0.00000 0.00000 - C 1.80995 -0.04352 1.78924 0.00879 -0.00255 0.00123 -648.27909 281.13604 107.08683 0.00189 0.00000 0.00000 0.00000 - C 2.68360 0.87047 2.63695 -0.00981 0.00130 0.00578 347.69706 -425.77337 626.84577 0.00266 0.00000 0.00000 0.00000 - C 1.82716 1.75205 3.56184 0.00077 -0.01706 0.04365 -809.00654 705.73704 -194.18749 0.00194 0.00000 0.00000 0.00000 - C 2.77602 2.63724 4.49438 -0.05846 0.02765 -0.04771 -60.46782 -745.84513 92.42505 -0.00715 0.00000 0.00000 0.00000 - C 1.72619 1.81232 0.02049 0.03123 -0.00811 -0.01654 391.67250 168.68400 -253.71674 0.00072 0.00000 0.00000 0.00000 - C 2.64844 2.67543 0.90412 -0.01642 0.02425 -0.02964 -326.47173 308.68032 -662.03628 0.00190 0.00000 0.00000 0.00000 - C 1.74767 3.57394 1.77582 -0.00596 -0.01323 0.01811 99.69099 80.82873 197.91032 -0.00375 0.00000 0.00000 0.00000 - C 2.62064 4.49754 2.63099 0.00403 0.01359 0.00218 -1299.92394 769.17619 348.87133 -0.00181 0.00000 0.00000 0.00000 - C 3.51121 1.77856 1.72789 0.01704 0.00187 0.04249 475.81519 30.08028 184.03360 0.00204 0.00000 0.00000 0.00000 - C 4.41287 2.68111 2.67743 -0.01352 0.01013 -0.02145 594.36505 -1044.17381 289.22045 -0.00539 0.00000 0.00000 0.00000 - C 3.48892 0.06365 -0.04377 0.02301 -0.04607 0.02337 406.06295 249.88434 -835.54099 0.00654 0.00000 0.00000 0.00000 - C 4.35862 0.87907 0.87728 0.05221 0.01872 -0.02469 221.46629 186.96566 260.42173 -0.00032 0.00000 0.00000 0.00000 -16 -time= 510.000 (fs) Energy= -92.34044 (Hartree) Temperature= 346.935 (Given Temp.= 663.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01951 3.56371 3.55089 0.00700 -0.01308 0.02305 764.25535 143.04906 113.39964 -0.00340 0.00000 0.00000 0.00000 - C 0.94637 4.43564 4.44828 -0.03025 -0.00486 0.00957 311.89822 103.97284 -591.92338 0.00054 0.00000 0.00000 0.00000 - C 0.07311 1.77872 1.79418 0.00265 -0.01981 0.02416 -911.19083 -420.85096 537.99926 0.00068 0.00000 0.00000 0.00000 - C 0.95429 2.63818 2.75255 -0.02221 0.03297 -0.05576 291.71919 -414.29237 -203.48155 0.00213 0.00000 0.00000 0.00000 - C 1.80402 -0.04090 1.79033 0.01725 -0.00872 0.00041 -592.75385 261.90023 108.88677 0.00198 0.00000 0.00000 0.00000 - C 2.68657 0.86640 2.64326 -0.01321 0.00736 0.00177 296.91224 -407.62519 631.17336 0.00208 0.00000 0.00000 0.00000 - C 1.81935 1.75819 3.56174 0.01127 -0.02646 0.04658 -781.19192 614.41108 -10.47294 0.00399 0.00000 0.00000 0.00000 - C 2.77305 2.63113 4.49333 -0.05880 0.03671 -0.04751 -296.76414 -610.58422 -104.59803 -0.00566 0.00000 0.00000 0.00000 - C 1.73125 1.81362 0.01736 0.02546 -0.00755 -0.01323 506.62357 130.25305 -313.20497 0.00143 0.00000 0.00000 0.00000 - C 2.64461 2.67941 0.89650 -0.00456 0.02270 -0.01913 -383.43603 397.69506 -762.30112 0.00038 0.00000 0.00000 0.00000 - C 1.74840 3.57419 1.77847 -0.00919 -0.01221 0.01290 72.19645 24.27413 265.61354 -0.00405 0.00000 0.00000 0.00000 - C 2.60820 4.50555 2.63446 0.01637 0.00354 0.00066 -1243.73340 800.65236 347.10875 -0.00285 0.00000 0.00000 0.00000 - C 3.51651 1.77893 1.73140 0.01034 -0.00054 0.03900 530.40885 36.54211 351.43709 0.00202 0.00000 0.00000 0.00000 - C 4.41808 2.67140 2.67936 -0.01753 0.02078 -0.02668 520.90945 -971.08772 193.06967 -0.00388 0.00000 0.00000 0.00000 - C 3.49379 0.06420 -0.05092 0.01809 -0.04740 0.03085 487.09191 54.45701 -714.66199 0.00431 0.00000 0.00000 0.00000 - C 4.36289 0.88165 0.87880 0.04775 0.01744 -0.02657 427.05495 257.23353 151.95589 0.00028 0.00000 0.00000 0.00000 -16 -time= 511.000 (fs) Energy= -92.34118 (Hartree) Temperature= 335.759 (Given Temp.= 662.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02722 3.56456 3.55293 0.00257 -0.01453 0.01784 770.32375 85.35123 203.96073 -0.00229 0.00000 0.00000 0.00000 - C 0.94816 4.43644 4.44293 -0.03174 -0.00474 0.01824 179.41945 80.89606 -535.63841 -0.00102 0.00000 0.00000 0.00000 - C 0.06437 1.77382 1.80039 0.00455 -0.01500 0.01449 -873.87036 -489.45179 620.69303 0.00098 0.00000 0.00000 0.00000 - C 0.95622 2.63550 2.74831 -0.02767 0.03477 -0.05226 192.59048 -268.07768 -424.71449 0.00162 0.00000 0.00000 0.00000 - C 1.79897 -0.03872 1.79140 0.02360 -0.01338 -0.00138 -505.23325 218.50943 107.35282 0.00195 0.00000 0.00000 0.00000 - C 2.68891 0.86274 2.64946 -0.01498 0.01216 -0.00078 234.29545 -365.94530 619.89796 0.00149 0.00000 0.00000 0.00000 - C 1.81222 1.76308 3.56353 0.01982 -0.03281 0.04590 -712.53905 488.43208 179.56945 0.00542 0.00000 0.00000 0.00000 - C 2.76777 2.62670 4.49038 -0.05597 0.04234 -0.04391 -527.73081 -443.39295 -295.12041 -0.00387 0.00000 0.00000 0.00000 - C 1.73721 1.81458 0.01378 0.01765 -0.00614 -0.00974 595.40953 95.47880 -357.96432 0.00260 0.00000 0.00000 0.00000 - C 2.64070 2.68419 0.88832 0.00742 0.01973 -0.00761 -390.90378 478.33382 -817.95422 -0.00124 0.00000 0.00000 0.00000 - C 1.74872 3.57392 1.78158 -0.01178 -0.00974 0.00616 32.52361 -26.40382 310.36843 -0.00404 0.00000 0.00000 0.00000 - C 2.59679 4.51347 2.63786 0.02861 -0.00789 -0.00011 -1140.78557 791.43721 339.63540 -0.00410 0.00000 0.00000 0.00000 - C 3.52208 1.77926 1.73640 0.00358 -0.00229 0.03316 556.91949 33.03813 500.03494 0.00204 0.00000 0.00000 0.00000 - C 4.42242 2.66282 2.68014 -0.01986 0.02937 -0.02993 434.13778 -858.26950 78.70871 -0.00252 0.00000 0.00000 0.00000 - C 3.49925 0.06279 -0.05660 0.01262 -0.04598 0.03591 546.45022 -140.47287 -568.09647 0.00202 0.00000 0.00000 0.00000 - C 4.36898 0.88485 0.87919 0.04188 0.01489 -0.02570 608.99305 320.53715 39.26685 0.00097 0.00000 0.00000 0.00000 -16 -time= 512.000 (fs) Energy= -92.34206 (Hartree) Temperature= 327.806 (Given Temp.= 662.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03481 3.56480 3.55564 -0.00257 -0.01489 0.01140 759.39169 23.53592 270.95540 -0.00114 0.00000 0.00000 0.00000 - C 0.94861 4.43704 4.43846 -0.03105 -0.00476 0.02614 44.97670 59.14391 -446.48401 -0.00229 0.00000 0.00000 0.00000 - C 0.05606 1.76845 1.80701 0.00474 -0.00830 0.00333 -831.18312 -537.22589 662.51015 0.00095 0.00000 0.00000 0.00000 - C 0.95696 2.63431 2.74204 -0.03114 0.03363 -0.04540 74.34664 -119.08511 -626.10677 0.00119 0.00000 0.00000 0.00000 - C 1.79502 -0.03714 1.79239 0.02759 -0.01613 -0.00397 -395.07602 157.71097 98.68628 0.00170 0.00000 0.00000 0.00000 - C 2.69058 0.85967 2.65546 -0.01510 0.01551 -0.00193 166.66824 -306.42254 599.45623 0.00084 0.00000 0.00000 0.00000 - C 1.80610 1.76649 3.56715 0.02586 -0.03575 0.04135 -612.04783 340.91714 361.68151 0.00615 0.00000 0.00000 0.00000 - C 2.76036 2.62411 4.48572 -0.05014 0.04459 -0.03727 -741.36875 -258.67898 -466.03195 -0.00188 0.00000 0.00000 0.00000 - C 1.74371 1.81525 0.00990 0.00849 -0.00391 -0.00617 650.78120 67.61845 -387.81161 0.00400 0.00000 0.00000 0.00000 - C 2.63720 2.68965 0.88006 0.01853 0.01559 0.00416 -349.90548 545.31683 -826.39142 -0.00288 0.00000 0.00000 0.00000 - C 1.74856 3.57327 1.78484 -0.01346 -0.00600 -0.00155 -16.49163 -65.57736 326.78915 -0.00370 0.00000 0.00000 0.00000 - C 2.58686 4.52084 2.64115 0.04008 -0.02003 -0.00033 -992.58784 737.13205 329.71804 -0.00531 0.00000 0.00000 0.00000 - C 3.52764 1.77948 1.74261 -0.00286 -0.00338 0.02548 555.98830 22.60513 621.28431 0.00212 0.00000 0.00000 0.00000 - C 4.42583 2.65567 2.67969 -0.02046 0.03560 -0.03095 341.04276 -714.91858 -45.56252 -0.00124 0.00000 0.00000 0.00000 - C 3.50508 0.05955 -0.06066 0.00683 -0.04220 0.03857 582.68060 -324.24731 -406.01840 -0.00024 0.00000 0.00000 0.00000 - C 4.37661 0.88857 0.87853 0.03467 0.01108 -0.02223 762.78455 372.17538 -66.67441 0.00172 0.00000 0.00000 0.00000 -16 -time= 513.000 (fs) Energy= -92.34297 (Hartree) Temperature= 322.611 (Given Temp.= 662.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04210 3.56442 3.55875 -0.00817 -0.01412 0.00428 729.03500 -38.00032 310.21432 0.00004 0.00000 0.00000 0.00000 - C 0.94778 4.43742 4.43518 -0.02847 -0.00479 0.03283 -82.91175 38.02424 -328.29698 -0.00318 0.00000 0.00000 0.00000 - C 0.04816 1.76288 1.81360 0.00378 -0.00040 -0.00852 -790.09369 -557.21777 658.61281 0.00061 0.00000 0.00000 0.00000 - C 0.95642 2.63452 2.73409 -0.03246 0.02969 -0.03575 -54.65668 21.08716 -795.15710 0.00087 0.00000 0.00000 0.00000 - C 1.79230 -0.03626 1.79318 0.02916 -0.01684 -0.00707 -272.16168 87.61718 79.74990 0.00120 0.00000 0.00000 0.00000 - C 2.69158 0.85732 2.66122 -0.01366 0.01720 -0.00194 100.69743 -235.27854 575.73270 0.00012 0.00000 0.00000 0.00000 - C 1.80120 1.76835 3.57236 0.02928 -0.03515 0.03302 -490.52135 185.96543 520.78395 0.00616 0.00000 0.00000 0.00000 - C 2.75109 2.62341 4.47966 -0.04190 0.04379 -0.02830 -926.58229 -70.14692 -606.06659 0.00023 0.00000 0.00000 0.00000 - C 1.75040 1.81575 0.00587 -0.00136 -0.00113 -0.00249 668.41773 49.74742 -402.98819 0.00537 0.00000 0.00000 0.00000 - C 2.63455 2.69559 0.87218 0.02799 0.01057 0.01534 -265.13458 594.49658 -787.97132 -0.00445 0.00000 0.00000 0.00000 - C 1.74785 3.57238 1.78796 -0.01390 -0.00129 -0.00969 -71.00074 -88.52648 311.75028 -0.00308 0.00000 0.00000 0.00000 - C 2.57883 4.52720 2.64435 0.04998 -0.03224 -0.00019 -803.09912 635.94162 319.59979 -0.00622 0.00000 0.00000 0.00000 - C 3.53294 1.77956 1.74970 -0.00864 -0.00390 0.01649 529.77451 8.06245 708.84600 0.00222 0.00000 0.00000 0.00000 - C 4.42832 2.65016 2.67798 -0.01947 0.03931 -0.02978 248.61928 -551.10684 -170.81482 0.00004 0.00000 0.00000 0.00000 - C 3.51103 0.05467 -0.06304 0.00113 -0.03648 0.03907 595.30379 -488.13421 -238.18203 -0.00241 0.00000 0.00000 0.00000 - C 4.38545 0.89265 0.87697 0.02633 0.00609 -0.01654 884.31415 407.46901 -155.81273 0.00249 0.00000 0.00000 0.00000 -16 -time= 514.000 (fs) Energy= -92.34374 (Hartree) Temperature= 317.964 (Given Temp.= 661.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04888 3.56347 3.56194 -0.01380 -0.01232 -0.00287 677.87337 -94.81572 319.86997 0.00120 0.00000 0.00000 0.00000 - C 0.94581 4.43759 4.43331 -0.02443 -0.00468 0.03788 -197.04865 17.46674 -186.33844 -0.00371 0.00000 0.00000 0.00000 - C 0.04061 1.75743 1.81967 0.00220 0.00791 -0.02011 -755.15976 -545.21648 607.42728 0.00007 0.00000 0.00000 0.00000 - C 0.95456 2.63593 2.72487 -0.03193 0.02346 -0.02417 -185.78716 141.73250 -921.81865 0.00065 0.00000 0.00000 0.00000 - C 1.79083 -0.03610 1.79367 0.02848 -0.01555 -0.01033 -146.29218 16.61845 48.72974 0.00051 0.00000 0.00000 0.00000 - C 2.69201 0.85573 2.66675 -0.01096 0.01740 -0.00107 42.52913 -159.34466 553.48604 -0.00068 0.00000 0.00000 0.00000 - C 1.79761 1.76872 3.57879 0.03027 -0.03152 0.02145 -358.79427 37.76445 642.61943 0.00555 0.00000 0.00000 0.00000 - C 2.74034 2.62451 4.47259 -0.03187 0.04048 -0.01769 -1074.83326 110.31781 -706.92346 0.00229 0.00000 0.00000 0.00000 - C 1.75686 1.81619 0.00183 -0.01094 0.00193 0.00117 646.54565 43.85319 -403.43560 0.00648 0.00000 0.00000 0.00000 - C 2.63311 2.70182 0.86512 0.03512 0.00483 0.02526 -144.23327 622.96994 -706.14434 -0.00584 0.00000 0.00000 0.00000 - C 1.74659 3.57146 1.79061 -0.01290 0.00403 -0.01761 -125.91815 -91.70965 264.31034 -0.00232 0.00000 0.00000 0.00000 - C 2.57304 4.53208 2.64746 0.05768 -0.04360 0.00021 -579.16570 488.57927 310.76305 -0.00671 0.00000 0.00000 0.00000 - C 3.53775 1.77948 1.75729 -0.01344 -0.00381 0.00682 481.58441 -8.15262 758.57503 0.00232 0.00000 0.00000 0.00000 - C 4.42995 2.64639 2.67509 -0.01712 0.04057 -0.02665 163.10623 -377.12647 -288.43157 0.00129 0.00000 0.00000 0.00000 - C 3.51689 0.04842 -0.06377 -0.00408 -0.02928 0.03764 585.37987 -625.18659 -72.96220 -0.00436 0.00000 0.00000 0.00000 - C 4.39515 0.89687 0.87477 0.01715 0.00024 -0.00913 970.21374 422.24983 -219.72661 0.00325 0.00000 0.00000 0.00000 -16 -time= 515.000 (fs) Energy= -92.34422 (Hartree) Temperature= 311.644 (Given Temp.= 661.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05494 3.56204 3.56495 -0.01912 -0.00970 -0.00936 606.05784 -143.01840 300.58220 0.00228 0.00000 0.00000 0.00000 - C 0.94289 4.43757 4.43304 -0.01947 -0.00431 0.04091 -292.21580 -2.08636 -27.46372 -0.00394 0.00000 0.00000 0.00000 - C 0.03332 1.75242 1.82478 0.00057 0.01583 -0.03056 -728.67180 -500.38184 511.09999 -0.00049 0.00000 0.00000 0.00000 - C 0.95144 2.63828 2.71488 -0.02989 0.01571 -0.01179 -311.89064 234.35338 -999.63651 0.00050 0.00000 0.00000 0.00000 - C 1.79057 -0.03657 1.79372 0.02579 -0.01238 -0.01328 -26.37421 -47.32726 5.19801 -0.00028 0.00000 0.00000 0.00000 - C 2.69198 0.85488 2.67211 -0.00735 0.01621 0.00021 -3.10531 -84.60000 536.20841 -0.00159 0.00000 0.00000 0.00000 - C 1.79534 1.76780 3.58594 0.02923 -0.02550 0.00763 -226.70245 -91.96352 715.32498 0.00456 0.00000 0.00000 0.00000 - C 2.72854 2.62724 4.46496 -0.02076 0.03510 -0.00641 -1180.28396 273.20076 -763.20373 0.00412 0.00000 0.00000 0.00000 - C 1.76273 1.81669 -0.00206 -0.01936 0.00487 0.00473 587.11779 50.70177 -389.59016 0.00717 0.00000 0.00000 0.00000 - C 2.63313 2.70811 0.85925 0.03954 -0.00136 0.03338 2.76145 628.38709 -586.88551 -0.00692 0.00000 0.00000 0.00000 - C 1.74483 3.57073 1.79247 -0.01046 0.00946 -0.02461 -175.61120 -73.14111 186.05339 -0.00153 0.00000 0.00000 0.00000 - C 2.56974 4.53507 2.65050 0.06265 -0.05331 0.00083 -329.96072 299.12648 304.28552 -0.00676 0.00000 0.00000 0.00000 - C 3.54191 1.77925 1.76498 -0.01720 -0.00313 -0.00284 415.73098 -23.56375 768.84515 0.00243 0.00000 0.00000 0.00000 - C 4.43084 2.64436 2.67119 -0.01373 0.03952 -0.02193 89.53340 -202.66602 -390.94741 0.00249 0.00000 0.00000 0.00000 - C 3.52244 0.04111 -0.06295 -0.00856 -0.02102 0.03461 555.41421 -730.54010 82.33180 -0.00598 0.00000 0.00000 0.00000 - C 4.40534 0.90101 0.87225 0.00734 -0.00619 -0.00064 1018.20040 413.51888 -252.20240 0.00394 0.00000 0.00000 0.00000 -16 -time= 516.000 (fs) Energy= -92.34446 (Hartree) Temperature= 302.894 (Given Temp.= 661.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06009 3.56024 3.56751 -0.02365 -0.00646 -0.01464 515.12160 -179.60094 255.66697 0.00327 0.00000 0.00000 0.00000 - C 0.93924 4.43737 4.43444 -0.01411 -0.00354 0.04168 -365.41746 -19.61567 140.22375 -0.00396 0.00000 0.00000 0.00000 - C 0.02622 1.74817 1.82853 -0.00076 0.02271 -0.03910 -710.59892 -424.89676 374.96739 -0.00089 0.00000 0.00000 0.00000 - C 0.94717 2.64121 2.70461 -0.02693 0.00746 0.00018 -427.31278 293.67483 -1026.77572 0.00030 0.00000 0.00000 0.00000 - C 1.79137 -0.03754 1.79323 0.02142 -0.00764 -0.01544 79.87966 -96.91685 -49.45682 -0.00108 0.00000 0.00000 0.00000 - C 2.69165 0.85472 2.67737 -0.00332 0.01395 0.00144 -32.92629 -16.43020 525.40129 -0.00260 0.00000 0.00000 0.00000 - C 1.79432 1.76586 3.59325 0.02662 -0.01794 -0.00724 -102.11050 -194.27923 731.06259 0.00348 0.00000 0.00000 0.00000 - C 2.71614 2.63135 4.45723 -0.00925 0.02822 0.00465 -1239.86319 411.02291 -773.38564 0.00554 0.00000 0.00000 0.00000 - C 1.76769 1.81739 -0.00568 -0.02578 0.00715 0.00791 495.61437 69.57431 -362.16269 0.00738 0.00000 0.00000 0.00000 - C 2.63478 2.71420 0.85487 0.04104 -0.00771 0.03936 164.64266 609.49171 -438.04662 -0.00766 0.00000 0.00000 0.00000 - C 1.74269 3.57040 1.79328 -0.00663 0.01446 -0.03015 -214.45634 -32.85587 81.19154 -0.00078 0.00000 0.00000 0.00000 - C 2.56908 4.53582 2.65351 0.06458 -0.06055 0.00167 -66.45190 74.74453 300.96606 -0.00642 0.00000 0.00000 0.00000 - C 3.54528 1.77889 1.77238 -0.01974 -0.00194 -0.01189 336.73016 -35.81563 740.62539 0.00255 0.00000 0.00000 0.00000 - C 4.43116 2.64400 2.66646 -0.00976 0.03644 -0.01612 31.66959 -36.63031 -472.54124 0.00359 0.00000 0.00000 0.00000 - C 3.52753 0.03310 -0.06073 -0.01199 -0.01222 0.03029 508.77029 -800.91303 221.93005 -0.00722 0.00000 0.00000 0.00000 - C 4.41560 0.90480 0.86975 -0.00262 -0.01281 0.00808 1026.70905 379.44619 -249.66629 0.00452 0.00000 0.00000 0.00000 -16 -time= 517.000 (fs) Energy= -92.34463 (Hartree) Temperature= 293.269 (Given Temp.= 660.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06417 3.55822 3.56941 -0.02708 -0.00280 -0.01822 408.41776 -202.42639 190.53227 0.00416 0.00000 0.00000 0.00000 - C 0.93508 4.43704 4.43752 -0.00876 -0.00230 0.03999 -415.79337 -33.63546 307.94269 -0.00379 0.00000 0.00000 0.00000 - C 0.01922 1.74494 1.83060 -0.00159 0.02801 -0.04519 -699.53325 -323.47551 207.36177 -0.00111 0.00000 0.00000 0.00000 - C 0.94188 2.64440 2.69455 -0.02329 -0.00055 0.01063 -528.93899 318.57033 -1006.05965 -0.00002 0.00000 0.00000 0.00000 - C 1.79303 -0.03880 1.79211 0.01580 -0.00168 -0.01638 166.21707 -126.17173 -111.86899 -0.00180 0.00000 0.00000 0.00000 - C 2.69119 0.85513 2.68257 0.00077 0.01090 0.00226 -45.66829 41.11612 520.80181 -0.00364 0.00000 0.00000 0.00000 - C 1.79441 1.76322 3.60012 0.02278 -0.00971 -0.02181 9.11401 -263.80131 686.90085 0.00254 0.00000 0.00000 0.00000 - C 2.70361 2.63654 4.44983 0.00202 0.02028 0.01474 -1253.15597 518.60510 -739.33285 0.00649 0.00000 0.00000 0.00000 - C 1.77150 1.81837 -0.00891 -0.02965 0.00843 0.01069 380.56635 97.59667 -322.84861 0.00706 0.00000 0.00000 0.00000 - C 2.63808 2.71986 0.85218 0.03964 -0.01404 0.04294 329.63042 566.06986 -268.49658 -0.00806 0.00000 0.00000 0.00000 - C 1.74032 3.57068 1.79284 -0.00162 0.01843 -0.03362 -237.15208 27.09887 -43.99791 -0.00017 0.00000 0.00000 0.00000 - C 2.57107 4.53408 2.65653 0.06339 -0.06471 0.00272 199.47059 -174.50370 301.71688 -0.00571 0.00000 0.00000 0.00000 - C 3.54777 1.77846 1.77915 -0.02106 -0.00030 -0.01980 249.51714 -42.96407 677.22029 0.00263 0.00000 0.00000 0.00000 - C 4.43107 2.64513 2.66117 -0.00557 0.03176 -0.00973 -8.68194 113.37640 -529.42388 0.00457 0.00000 0.00000 0.00000 - C 3.53203 0.02475 -0.05731 -0.01423 -0.00336 0.02507 449.93436 -835.12843 341.40675 -0.00813 0.00000 0.00000 0.00000 - C 4.42556 0.90800 0.86763 -0.01230 -0.01894 0.01627 996.05618 319.67326 -211.85485 0.00499 0.00000 0.00000 0.00000 -16 -time= 518.000 (fs) Energy= -92.34501 (Hartree) Temperature= 285.977 (Given Temp.= 660.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06708 3.55612 3.57053 -0.02913 0.00091 -0.01970 290.32648 -210.13468 112.32420 0.00496 0.00000 0.00000 0.00000 - C 0.93064 4.43661 4.44218 -0.00384 -0.00059 0.03578 -444.03063 -42.32689 466.15819 -0.00347 0.00000 0.00000 0.00000 - C 0.01229 1.74291 1.83079 -0.00190 0.03137 -0.04838 -693.31780 -202.75785 18.35288 -0.00114 0.00000 0.00000 0.00000 - C 0.93573 2.64751 2.68510 -0.01927 -0.00746 0.01868 -614.71166 310.75414 -944.63993 -0.00045 0.00000 0.00000 0.00000 - C 1.79531 -0.04011 1.79034 0.00936 0.00506 -0.01579 228.16118 -130.63633 -177.12191 -0.00236 0.00000 0.00000 0.00000 - C 2.69078 0.85598 2.68778 0.00451 0.00752 0.00225 -41.49578 85.20867 520.58540 -0.00467 0.00000 0.00000 0.00000 - C 1.79544 1.76024 3.60597 0.01800 -0.00162 -0.03488 102.47113 -298.71772 585.09359 0.00183 0.00000 0.00000 0.00000 - C 2.69139 2.64247 4.44318 0.01252 0.01172 0.02305 -1222.23467 592.56178 -665.85921 0.00694 0.00000 0.00000 0.00000 - C 1.77402 1.81967 -0.01165 -0.03068 0.00839 0.01296 252.45237 130.55261 -273.40853 0.00623 0.00000 0.00000 0.00000 - C 2.64294 2.72485 0.85130 0.03558 -0.01995 0.04402 486.33392 498.54123 -87.87481 -0.00813 0.00000 0.00000 0.00000 - C 1.73792 3.57170 1.79103 0.00428 0.02076 -0.03457 -239.33505 102.28639 -181.12829 0.00024 0.00000 0.00000 0.00000 - C 2.57563 4.52971 2.65960 0.05908 -0.06529 0.00381 455.81390 -436.38141 307.30403 -0.00461 0.00000 0.00000 0.00000 - C 3.54936 1.77803 1.78499 -0.02117 0.00162 -0.02608 158.94739 -43.25867 583.81397 0.00266 0.00000 0.00000 0.00000 - C 4.43076 2.64755 2.65557 -0.00162 0.02588 -0.00328 -31.13752 241.61947 -559.94998 0.00541 0.00000 0.00000 0.00000 - C 3.53587 0.01641 -0.05293 -0.01523 0.00515 0.01936 383.74462 -833.78103 437.89854 -0.00879 0.00000 0.00000 0.00000 - C 4.43484 0.91036 0.86622 -0.02115 -0.02408 0.02309 928.01211 236.47030 -141.54814 0.00536 0.00000 0.00000 0.00000 -16 -time= 519.000 (fs) Energy= -92.34585 (Hartree) Temperature= 284.514 (Given Temp.= 660.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06874 3.55409 3.57083 -0.02971 0.00445 -0.01897 166.33278 -202.87001 29.63590 0.00567 0.00000 0.00000 0.00000 - C 0.92612 4.43618 4.44824 0.00040 0.00163 0.02920 -452.45542 -43.90846 605.28181 -0.00303 0.00000 0.00000 0.00000 - C 0.00539 1.74221 1.82898 -0.00168 0.03265 -0.04851 -689.72829 -70.66472 -180.44865 -0.00106 0.00000 0.00000 0.00000 - C 0.92889 2.65026 2.67658 -0.01496 -0.01281 0.02377 -683.65529 275.29163 -852.86041 -0.00097 0.00000 0.00000 0.00000 - C 1.79794 -0.04118 1.78795 0.00258 0.01200 -0.01351 263.02888 -107.62527 -239.11444 -0.00272 0.00000 0.00000 0.00000 - C 2.69056 0.85713 2.69299 0.00760 0.00411 0.00118 -22.17509 114.83347 521.33430 -0.00563 0.00000 0.00000 0.00000 - C 1.79719 1.75723 3.61029 0.01243 0.00567 -0.04530 174.82187 -300.38026 432.51403 0.00127 0.00000 0.00000 0.00000 - C 2.67988 2.64878 4.43757 0.02170 0.00292 0.02908 -1150.99517 631.22560 -560.65136 0.00701 0.00000 0.00000 0.00000 - C 1.77525 1.82130 -0.01381 -0.02887 0.00685 0.01478 122.71690 162.99932 -215.92343 0.00496 0.00000 0.00000 0.00000 - C 2.64918 2.72894 0.85224 0.02916 -0.02519 0.04264 624.57515 408.82257 94.00018 -0.00790 0.00000 0.00000 0.00000 - C 1.73574 3.57356 1.78783 0.01066 0.02097 -0.03266 -217.73743 185.91504 -320.06959 0.00047 0.00000 0.00000 0.00000 - C 2.58254 4.52274 2.66278 0.05191 -0.06212 0.00469 690.92173 -696.93127 317.89580 -0.00318 0.00000 0.00000 0.00000 - C 3.55006 1.77767 1.78967 -0.02005 0.00360 -0.03043 69.73850 -35.73619 467.34970 0.00263 0.00000 0.00000 0.00000 - C 4.43039 2.65099 2.64992 0.00185 0.01921 0.00285 -37.09880 343.99721 -564.46188 0.00610 0.00000 0.00000 0.00000 - C 3.53902 0.00842 -0.04783 -0.01497 0.01281 0.01353 315.26650 -799.04495 510.15070 -0.00929 0.00000 0.00000 0.00000 - C 4.44311 0.91170 0.86577 -0.02874 -0.02752 0.02779 826.44317 134.07629 -44.63267 0.00565 0.00000 0.00000 0.00000 -16 -time= 520.000 (fs) Energy= -92.34722 (Hartree) Temperature= 290.786 (Given Temp.= 659.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06916 3.55227 3.57034 -0.02877 0.00745 -0.01611 42.16678 -181.50173 -48.69049 0.00631 0.00000 0.00000 0.00000 - C 0.92167 4.43581 4.45540 0.00382 0.00436 0.02057 -444.12767 -36.37734 716.40833 -0.00248 0.00000 0.00000 0.00000 - C -0.00147 1.74285 1.82521 -0.00106 0.03178 -0.04554 -686.55277 64.58229 -377.01013 -0.00093 0.00000 0.00000 0.00000 - C 0.92154 2.65245 2.66914 -0.01049 -0.01623 0.02577 -735.05186 218.95345 -743.05481 -0.00157 0.00000 0.00000 0.00000 - C 1.80064 -0.04175 1.78504 -0.00406 0.01864 -0.00962 270.02669 -56.61599 -291.17498 -0.00285 0.00000 0.00000 0.00000 - C 2.69065 0.85843 2.69818 0.00980 0.00105 -0.00102 9.49960 130.24135 518.64490 -0.00645 0.00000 0.00000 0.00000 - C 1.79942 1.75451 3.61270 0.00616 0.01166 -0.05236 223.51563 -272.59832 240.31378 0.00080 0.00000 0.00000 0.00000 - C 2.66943 2.65512 4.43324 0.02935 -0.00567 0.03248 -1045.19405 634.33314 -433.25180 0.00677 0.00000 0.00000 0.00000 - C 1.77527 1.82319 -0.01533 -0.02456 0.00392 0.01624 2.62725 188.98123 -152.18146 0.00342 0.00000 0.00000 0.00000 - C 2.65654 2.73193 0.85492 0.02093 -0.02931 0.03882 735.46805 299.73885 267.62592 -0.00741 0.00000 0.00000 0.00000 - C 1.73404 3.57625 1.78333 0.01715 0.01874 -0.02782 -170.68185 269.52671 -449.54382 0.00059 0.00000 0.00000 0.00000 - C 2.59148 4.51333 2.66610 0.04242 -0.05516 0.00505 894.24959 -941.69687 332.56117 -0.00155 0.00000 0.00000 0.00000 - C 3.54993 1.77747 1.79302 -0.01772 0.00542 -0.03258 -13.37502 -20.23371 335.68718 0.00253 0.00000 0.00000 0.00000 - C 4.43010 2.65517 2.64447 0.00459 0.01226 0.00830 -28.78933 418.09578 -544.69497 0.00661 0.00000 0.00000 0.00000 - C 3.54151 0.00107 -0.04225 -0.01350 0.01922 0.00796 249.47535 -734.79404 558.31298 -0.00965 0.00000 0.00000 0.00000 - C 4.45007 0.91190 0.86647 -0.03457 -0.02880 0.02982 696.74360 19.36519 70.04819 0.00583 0.00000 0.00000 0.00000 -16 -time= 521.000 (fs) Energy= -92.34892 (Hartree) Temperature= 303.927 (Given Temp.= 659.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06840 3.55079 3.56920 -0.02644 0.00968 -0.01144 -76.44564 -148.42592 -114.26133 0.00693 0.00000 0.00000 0.00000 - C 0.91745 4.43563 4.46332 0.00629 0.00752 0.01025 -422.69960 -17.82169 791.88270 -0.00190 0.00000 0.00000 0.00000 - C -0.00830 1.74480 1.81962 -0.00005 0.02882 -0.03965 -682.11625 194.49985 -559.31154 -0.00079 0.00000 0.00000 0.00000 - C 0.91386 2.65395 2.66287 -0.00581 -0.01766 0.02494 -768.71587 149.65802 -627.79163 -0.00220 0.00000 0.00000 0.00000 - C 1.80314 -0.04154 1.78177 -0.01011 0.02440 -0.00427 250.07992 20.85311 -327.00425 -0.00273 0.00000 0.00000 0.00000 - C 2.69115 0.85976 2.70326 0.01097 -0.00133 -0.00444 49.78998 133.08910 507.89614 -0.00714 0.00000 0.00000 0.00000 - C 1.80188 1.75229 3.61292 -0.00066 0.01607 -0.05562 246.13754 -221.06437 22.15432 0.00042 0.00000 0.00000 0.00000 - C 2.66032 2.66115 4.43029 0.03514 -0.01356 0.03320 -911.28032 603.20631 -294.32008 0.00627 0.00000 0.00000 0.00000 - C 1.77429 1.82522 -0.01616 -0.01828 -0.00026 0.01744 -98.15886 202.86580 -83.53047 0.00185 0.00000 0.00000 0.00000 - C 2.66466 2.73369 0.85916 0.01138 -0.03205 0.03283 812.27014 175.70693 423.75461 -0.00673 0.00000 0.00000 0.00000 - C 1.73306 3.57969 1.77775 0.02333 0.01396 -0.02016 -97.92830 343.26501 -558.12451 0.00066 0.00000 0.00000 0.00000 - C 2.60206 4.50176 2.66959 0.03115 -0.04477 0.00447 1057.35465 -1156.23241 349.10064 0.00008 0.00000 0.00000 0.00000 - C 3.54907 1.77749 1.79500 -0.01434 0.00680 -0.03251 -85.89213 2.47145 197.58554 0.00238 0.00000 0.00000 0.00000 - C 4.43001 2.65980 2.63944 0.00660 0.00542 0.01295 -9.43481 463.35373 -503.67989 0.00685 0.00000 0.00000 0.00000 - C 3.54342 -0.00539 -0.03641 -0.01099 0.02393 0.00306 191.00156 -646.37951 583.97437 -0.00981 0.00000 0.00000 0.00000 - C 4.45554 0.91091 0.86839 -0.03841 -0.02763 0.02882 546.03799 -99.04541 191.67537 0.00587 0.00000 0.00000 0.00000 -16 -time= 522.000 (fs) Energy= -92.35059 (Hartree) Temperature= 320.002 (Given Temp.= 659.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06656 3.54972 3.56760 -0.02292 0.01090 -0.00538 -184.27447 -106.82095 -160.03411 0.00749 0.00000 0.00000 0.00000 - C 0.91353 4.43577 4.47157 0.00784 0.01101 -0.00114 -392.15558 13.46003 825.36340 -0.00135 0.00000 0.00000 0.00000 - C -0.01504 1.74791 1.81246 0.00141 0.02406 -0.03129 -674.78832 311.04742 -716.17825 -0.00059 0.00000 0.00000 0.00000 - C 0.90602 2.65470 2.65768 -0.00115 -0.01715 0.02179 -784.10775 75.57029 -518.31668 -0.00283 0.00000 0.00000 0.00000 - C 1.80520 -0.04033 1.77836 -0.01513 0.02885 0.00208 205.84974 121.13775 -340.92597 -0.00236 0.00000 0.00000 0.00000 - C 2.69209 0.86103 2.70810 0.01104 -0.00285 -0.00881 94.41662 126.34499 484.11984 -0.00765 0.00000 0.00000 0.00000 - C 1.80429 1.75077 3.61085 -0.00782 0.01881 -0.05512 240.78401 -152.41173 -206.76401 0.00015 0.00000 0.00000 0.00000 - C 2.65275 2.66656 4.42875 0.03891 -0.02029 0.03126 -756.72337 540.99382 -154.54050 0.00544 0.00000 0.00000 0.00000 - C 1.77257 1.82722 -0.01627 -0.01073 -0.00527 0.01846 -172.19800 199.73393 -10.85611 0.00044 0.00000 0.00000 0.00000 - C 2.67316 2.73411 0.86470 0.00103 -0.03317 0.02493 850.22158 42.16504 554.12125 -0.00594 0.00000 0.00000 0.00000 - C 1.73305 3.58366 1.77140 0.02882 0.00681 -0.01022 -0.88042 397.07415 -634.85626 0.00078 0.00000 0.00000 0.00000 - C 2.61379 4.48849 2.67323 0.01866 -0.03151 0.00276 1173.92439 -1327.47607 363.68735 0.00150 0.00000 0.00000 0.00000 - C 3.54763 1.77780 1.79562 -0.01006 0.00753 -0.03022 -143.86626 30.57294 61.77521 0.00215 0.00000 0.00000 0.00000 - C 4.43019 2.66461 2.63499 0.00784 -0.00088 0.01670 17.86172 480.72642 -444.87978 0.00674 0.00000 0.00000 0.00000 - C 3.54486 -0.01080 -0.03051 -0.00757 0.02674 -0.00089 143.76332 -540.71406 590.18992 -0.00969 0.00000 0.00000 0.00000 - C 4.45936 0.90879 0.87147 -0.04026 -0.02400 0.02481 382.17279 -211.40396 308.09468 0.00573 0.00000 0.00000 0.00000 -16 -time= 523.000 (fs) Energy= -92.35175 (Hartree) Temperature= 333.217 (Given Temp.= 658.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06379 3.54911 3.56580 -0.01846 0.01096 0.00153 -276.86280 -60.86877 -180.61825 0.00798 0.00000 0.00000 0.00000 - C 0.90996 4.43636 4.47970 0.00851 0.01461 -0.01295 -356.20111 58.75642 813.01516 -0.00088 0.00000 0.00000 0.00000 - C -0.02167 1.75198 1.80408 0.00336 0.01773 -0.02095 -662.64835 407.24182 -838.15107 -0.00040 0.00000 0.00000 0.00000 - C 0.89820 2.65475 2.65345 0.00346 -0.01493 0.01698 -781.47442 4.37904 -423.72850 -0.00338 0.00000 0.00000 0.00000 - C 1.80662 -0.03794 1.77507 -0.01879 0.03153 0.00891 141.67892 238.83645 -329.09259 -0.00188 0.00000 0.00000 0.00000 - C 2.69348 0.86216 2.71253 0.00998 -0.00337 -0.01395 138.99377 113.52561 443.41867 -0.00799 0.00000 0.00000 0.00000 - C 1.80635 1.75004 3.60654 -0.01492 0.01997 -0.05111 206.38464 -73.45869 -431.60135 0.00003 0.00000 0.00000 0.00000 - C 2.64685 2.67109 4.42850 0.04049 -0.02538 0.02695 -589.50893 452.54393 -24.39668 0.00437 0.00000 0.00000 0.00000 - C 1.77042 1.82898 -0.01562 -0.00270 -0.01071 0.01930 -214.72246 176.27505 65.28597 -0.00076 0.00000 0.00000 0.00000 - C 2.68163 2.73317 0.87121 -0.00949 -0.03259 0.01553 846.53099 -94.60891 651.59704 -0.00505 0.00000 0.00000 0.00000 - C 1.73423 3.58787 1.76469 0.03327 -0.00214 0.00135 117.77353 421.49133 -670.89631 0.00098 0.00000 0.00000 0.00000 - C 2.62619 4.47404 2.67695 0.00560 -0.01622 -0.00010 1239.75680 -1444.62851 371.71758 0.00265 0.00000 0.00000 0.00000 - C 3.54579 1.77841 1.79499 -0.00502 0.00742 -0.02599 -183.90639 61.36873 -63.10137 0.00179 0.00000 0.00000 0.00000 - C 4.43069 2.66933 2.63127 0.00838 -0.00632 0.01957 49.96824 472.71359 -371.93131 0.00639 0.00000 0.00000 0.00000 - C 3.54597 -0.01505 -0.02470 -0.00351 0.02740 -0.00364 111.27516 -425.49734 581.09608 -0.00925 0.00000 0.00000 0.00000 - C 4.46149 0.90571 0.87555 -0.04007 -0.01816 0.01813 212.96241 -308.06974 407.38693 0.00540 0.00000 0.00000 0.00000 -16 -time= 524.000 (fs) Energy= -92.35203 (Hartree) Temperature= 337.922 (Given Temp.= 658.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06028 3.54896 3.56407 -0.01332 0.00991 0.00860 -350.76209 -15.20532 -172.78712 0.00834 0.00000 0.00000 0.00000 - C 0.90678 4.43754 4.48724 0.00836 0.01816 -0.02441 -318.38788 118.51264 753.45888 -0.00047 0.00000 0.00000 0.00000 - C -0.02811 1.75675 1.79490 0.00584 0.01034 -0.00938 -643.66225 477.15549 -917.78552 -0.00030 0.00000 0.00000 0.00000 - C 0.89059 2.65417 2.64994 0.00787 -0.01140 0.01136 -761.15897 -57.10896 -350.38846 -0.00381 0.00000 0.00000 0.00000 - C 1.80725 -0.03427 1.77217 -0.02086 0.03221 0.01557 63.15540 366.88780 -289.73058 -0.00148 0.00000 0.00000 0.00000 - C 2.69527 0.86315 2.71636 0.00781 -0.00289 -0.01939 178.97515 98.79749 382.60717 -0.00815 0.00000 0.00000 0.00000 - C 1.80779 1.75013 3.60015 -0.02147 0.01973 -0.04425 143.30545 9.42666 -638.60053 0.00001 0.00000 0.00000 0.00000 - C 2.64267 2.67453 4.42937 0.03978 -0.02842 0.02087 -418.18631 344.53484 86.91011 0.00320 0.00000 0.00000 0.00000 - C 1.76818 1.83029 -0.01417 0.00520 -0.01611 0.01977 -224.20625 130.85347 144.38217 -0.00173 0.00000 0.00000 0.00000 - C 2.68964 2.73088 0.87832 -0.01957 -0.03033 0.00526 800.83540 -228.03868 710.58236 -0.00407 0.00000 0.00000 0.00000 - C 1.73677 3.59197 1.75809 0.03624 -0.01214 0.01350 253.86280 409.45067 -659.99380 0.00133 0.00000 0.00000 0.00000 - C 2.63872 4.45904 2.68063 -0.00731 0.00008 -0.00383 1253.13458 -1500.12707 368.53616 0.00356 0.00000 0.00000 0.00000 - C 3.54376 1.77933 1.79329 0.00050 0.00635 -0.02009 -203.17770 91.51628 -169.54707 0.00130 0.00000 0.00000 0.00000 - C 4.43153 2.67377 2.62839 0.00839 -0.01067 0.02165 84.07476 443.03464 -288.30503 0.00591 0.00000 0.00000 0.00000 - C 3.54693 -0.01815 -0.01908 0.00086 0.02597 -0.00522 95.92596 -309.30178 561.67059 -0.00855 0.00000 0.00000 0.00000 - C 4.46195 0.90191 0.88034 -0.03809 -0.01077 0.00953 46.27195 -380.38818 478.99066 0.00492 0.00000 0.00000 0.00000 -16 -time= 525.000 (fs) Energy= -92.35135 (Hartree) Temperature= 330.954 (Given Temp.= 658.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05624 3.54922 3.56271 -0.00790 0.00786 0.01509 -403.51930 25.74406 -136.13917 0.00851 0.00000 0.00000 0.00000 - C 0.90396 4.43947 4.49372 0.00760 0.02129 -0.03482 -281.99932 192.61794 648.24474 -0.00013 0.00000 0.00000 0.00000 - C -0.03426 1.76192 1.78539 0.00886 0.00235 0.00258 -615.62829 516.77081 -950.57260 -0.00025 0.00000 0.00000 0.00000 - C 0.88335 2.65314 2.64693 0.01196 -0.00689 0.00566 -724.02619 -103.75797 -301.23901 -0.00408 0.00000 0.00000 0.00000 - C 1.80702 -0.02930 1.76993 -0.02120 0.03080 0.02142 -23.26709 497.34407 -223.62691 -0.00126 0.00000 0.00000 0.00000 - C 2.69737 0.86401 2.71936 0.00467 -0.00143 -0.02472 209.96848 86.26328 300.41365 -0.00808 0.00000 0.00000 0.00000 - C 1.80833 1.75104 3.59198 -0.02696 0.01832 -0.03532 53.87230 90.66698 -816.85130 0.00005 0.00000 0.00000 0.00000 - C 2.64015 2.67679 4.43110 0.03679 -0.02917 0.01357 -251.66883 225.24603 172.49195 0.00208 0.00000 0.00000 0.00000 - C 1.76617 1.83092 -0.01192 0.01222 -0.02105 0.01975 -201.44432 63.61739 225.07097 -0.00241 0.00000 0.00000 0.00000 - C 2.69679 2.72737 0.88560 -0.02866 -0.02670 -0.00525 715.12006 -351.61564 727.94418 -0.00300 0.00000 0.00000 0.00000 - C 1.74078 3.59553 1.75209 0.03731 -0.02216 0.02508 401.58181 356.83439 -600.11979 0.00179 0.00000 0.00000 0.00000 - C 2.65087 4.44414 2.68414 -0.01926 0.01619 -0.00789 1215.09842 -1490.40642 350.55375 0.00415 0.00000 0.00000 0.00000 - C 3.54176 1.78050 1.79078 0.00615 0.00444 -0.01305 -199.90066 117.11805 -251.17764 0.00073 0.00000 0.00000 0.00000 - C 4.43271 2.67773 2.62642 0.00805 -0.01381 0.02308 118.06275 396.28695 -197.13719 0.00526 0.00000 0.00000 0.00000 - C 3.54792 -0.02015 -0.01371 0.00521 0.02264 -0.00572 98.80265 -200.32770 536.76539 -0.00763 0.00000 0.00000 0.00000 - C 4.46084 0.89768 0.88549 -0.03441 -0.00263 -0.00007 -111.05246 -422.40221 515.37897 0.00425 0.00000 0.00000 0.00000 -16 -time= 526.000 (fs) Energy= -92.34990 (Hartree) Temperature= 313.205 (Given Temp.= 657.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05190 3.54980 3.56197 -0.00255 0.00509 0.02034 -434.31909 58.03214 -73.11814 0.00836 0.00000 0.00000 0.00000 - C 0.90147 4.44226 4.49874 0.00631 0.02370 -0.04338 -249.45700 279.53991 501.75044 0.00017 0.00000 0.00000 0.00000 - C -0.04003 1.76716 1.77604 0.01226 -0.00563 0.01416 -576.29105 524.02025 -935.29753 -0.00017 0.00000 0.00000 0.00000 - C 0.87663 2.65182 2.64417 0.01565 -0.00184 0.00054 -671.39714 -131.69317 -276.32280 -0.00419 0.00000 0.00000 0.00000 - C 1.80591 -0.02308 1.76859 -0.01980 0.02739 0.02590 -110.71946 622.02527 -134.06187 -0.00127 0.00000 0.00000 0.00000 - C 2.69965 0.86481 2.72134 0.00074 0.00077 -0.02941 228.13336 79.94304 197.19349 -0.00775 0.00000 0.00000 0.00000 - C 1.80775 1.75270 3.58240 -0.03099 0.01595 -0.02516 -57.70162 165.79762 -958.53902 0.00010 0.00000 0.00000 0.00000 - C 2.63917 2.67783 4.43338 0.03166 -0.02756 0.00580 -98.84436 103.84164 227.81378 0.00113 0.00000 0.00000 0.00000 - C 1.76467 1.83069 -0.00887 0.01805 -0.02513 0.01885 -150.20834 -23.53095 305.62741 -0.00284 0.00000 0.00000 0.00000 - C 2.70272 2.72277 0.89263 -0.03619 -0.02202 -0.01520 593.42695 -460.11251 703.04159 -0.00184 0.00000 0.00000 0.00000 - C 1.74632 3.59817 1.74715 0.03606 -0.03120 0.03508 553.47508 263.72605 -493.70139 0.00232 0.00000 0.00000 0.00000 - C 2.66217 4.42997 2.68730 -0.02962 0.03117 -0.01181 1129.83974 -1416.64292 316.52741 0.00438 0.00000 0.00000 0.00000 - C 3.54002 1.78185 1.78774 0.01161 0.00178 -0.00539 -173.70817 134.88134 -303.66845 0.00012 0.00000 0.00000 0.00000 - C 4.43421 2.68110 2.62541 0.00755 -0.01563 0.02400 150.61339 337.46262 -100.87197 0.00451 0.00000 0.00000 0.00000 - C 3.54912 -0.02121 -0.00860 0.00911 0.01779 -0.00541 119.72744 -106.01552 510.79941 -0.00641 0.00000 0.00000 0.00000 - C 4.45831 0.89337 0.89062 -0.02918 0.00545 -0.00958 -252.56973 -431.27482 512.82765 0.00337 0.00000 0.00000 0.00000 -16 -time= 527.000 (fs) Energy= -92.34817 (Hartree) Temperature= 289.507 (Given Temp.= 657.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04746 3.55059 3.56209 0.00236 0.00202 0.02379 -443.68480 78.85660 11.23345 0.00784 0.00000 0.00000 0.00000 - C 0.89924 4.44603 4.50195 0.00469 0.02493 -0.04949 -222.82731 376.52980 321.33015 0.00045 0.00000 0.00000 0.00000 - C -0.04527 1.77215 1.76730 0.01585 -0.01304 0.02456 -524.10612 499.17947 -873.84213 -0.00006 0.00000 0.00000 0.00000 - C 0.87059 2.65043 2.64144 0.01887 0.00339 -0.00339 -604.91222 -138.89899 -273.08938 -0.00418 0.00000 0.00000 0.00000 - C 1.80399 -0.01575 1.76833 -0.01695 0.02232 0.02858 -192.30103 733.18540 -26.57066 -0.00151 0.00000 0.00000 0.00000 - C 2.70196 0.86564 2.72209 -0.00372 0.00347 -0.03297 230.31953 82.84439 75.37078 -0.00711 0.00000 0.00000 0.00000 - C 1.80589 1.75501 3.57180 -0.03325 0.01290 -0.01455 -185.63895 231.12495 -1059.32298 0.00013 0.00000 0.00000 0.00000 - C 2.63949 2.67772 4.43589 0.02474 -0.02381 -0.00181 31.99686 -10.26425 251.24848 0.00043 0.00000 0.00000 0.00000 - C 1.76391 1.82942 -0.00504 0.02229 -0.02805 0.01698 -75.39456 -127.20986 382.70402 -0.00312 0.00000 0.00000 0.00000 - C 2.70714 2.71727 0.89901 -0.04168 -0.01678 -0.02393 442.03400 -549.64543 638.34052 -0.00066 0.00000 0.00000 0.00000 - C 1.75332 3.59951 1.74368 0.03224 -0.03841 0.04256 700.48647 134.08287 -347.21293 0.00285 0.00000 0.00000 0.00000 - C 2.67221 4.41713 2.68997 -0.03793 0.04412 -0.01504 1003.95381 -1283.68841 266.98660 0.00427 0.00000 0.00000 0.00000 - C 3.53877 1.78326 1.78449 0.01652 -0.00132 0.00229 -125.42242 141.78159 -324.83103 -0.00043 0.00000 0.00000 0.00000 - C 4.43602 2.68382 2.62539 0.00700 -0.01632 0.02465 181.13975 271.89361 -1.32264 0.00370 0.00000 0.00000 0.00000 - C 3.55069 -0.02153 -0.00373 0.01217 0.01199 -0.00458 156.80762 -32.27045 487.07512 -0.00491 0.00000 0.00000 0.00000 - C 4.45459 0.88930 0.89534 -0.02251 0.01260 -0.01804 -372.45063 -407.50131 471.90264 0.00231 0.00000 0.00000 0.00000 -16 -time= 528.000 (fs) Energy= -92.34676 (Hartree) Temperature= 267.185 (Given Temp.= 657.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04313 3.55146 3.56318 0.00636 -0.00090 0.02493 -433.52639 87.10184 109.61689 0.00691 0.00000 0.00000 0.00000 - C 0.89720 4.45082 4.50312 0.00302 0.02466 -0.05270 -203.34629 479.04478 116.55335 0.00072 0.00000 0.00000 0.00000 - C -0.04985 1.77660 1.75959 0.01938 -0.01939 0.03311 -458.11032 444.65800 -771.13579 0.00015 0.00000 0.00000 0.00000 - C 0.86532 2.64918 2.63857 0.02163 0.00837 -0.00581 -526.36307 -124.72448 -286.64953 -0.00407 0.00000 0.00000 0.00000 - C 1.80136 -0.00750 1.76924 -0.01298 0.01601 0.02915 -262.28674 824.45804 91.65012 -0.00194 0.00000 0.00000 0.00000 - C 2.70410 0.86661 2.72148 -0.00833 0.00637 -0.03495 214.46108 97.09423 -60.83460 -0.00616 0.00000 0.00000 0.00000 - C 1.80266 1.75785 3.56062 -0.03356 0.00936 -0.00423 -322.95872 284.14589 -1117.99751 0.00011 0.00000 0.00000 0.00000 - C 2.64083 2.67664 4.43832 0.01651 -0.01828 -0.00863 134.00796 -108.61561 243.54154 -0.00000 0.00000 0.00000 0.00000 - C 1.76408 1.82699 -0.00052 0.02480 -0.02962 0.01386 16.63187 -242.95915 452.47720 -0.00334 0.00000 0.00000 0.00000 - C 2.70983 2.71109 0.90440 -0.04471 -0.01149 -0.03062 269.05951 -618.28438 538.76654 0.00048 0.00000 0.00000 0.00000 - C 1.76165 3.59926 1.74197 0.02576 -0.04304 0.04683 832.62868 -24.78586 -170.82954 0.00333 0.00000 0.00000 0.00000 - C 2.68067 4.40614 2.69202 -0.04366 0.05432 -0.01709 845.76275 -1099.74729 204.59810 0.00382 0.00000 0.00000 0.00000 - C 3.53820 1.78462 1.78134 0.02050 -0.00447 0.00929 -57.16970 136.15331 -314.85268 -0.00084 0.00000 0.00000 0.00000 - C 4.43812 2.68586 2.62640 0.00658 -0.01599 0.02504 209.63598 204.09424 100.62065 0.00289 0.00000 0.00000 0.00000 - C 3.55275 -0.02136 0.00094 0.01403 0.00584 -0.00373 206.72368 17.29271 467.62609 -0.00318 0.00000 0.00000 0.00000 - C 4.44994 0.88575 0.89930 -0.01445 0.01821 -0.02466 -465.15028 -354.92629 396.84917 0.00114 0.00000 0.00000 0.00000 -16 -time= 529.000 (fs) Energy= -92.34619 (Hartree) Temperature= 253.800 (Given Temp.= 656.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03905 3.55229 3.56531 0.00922 -0.00323 0.02351 -407.71176 83.42106 212.83270 0.00558 0.00000 0.00000 0.00000 - C 0.89529 4.45663 4.50210 0.00145 0.02254 -0.05263 -191.20602 581.30283 -101.28848 0.00095 0.00000 0.00000 0.00000 - C -0.05363 1.78024 1.75325 0.02244 -0.02421 0.03932 -378.43351 364.74553 -634.58423 0.00047 0.00000 0.00000 0.00000 - C 0.86095 2.64828 2.63546 0.02387 0.01277 -0.00655 -437.42998 -90.15837 -310.80486 -0.00394 0.00000 0.00000 0.00000 - C 1.79820 0.00141 1.77137 -0.00839 0.00904 0.02749 -316.34556 891.16018 212.33318 -0.00245 0.00000 0.00000 0.00000 - C 2.70590 0.86785 2.71943 -0.01275 0.00917 -0.03504 179.89847 123.51414 -205.37220 -0.00490 0.00000 0.00000 0.00000 - C 1.79804 1.76108 3.54926 -0.03209 0.00559 0.00527 -462.14865 323.01214 -1136.06308 0.00003 0.00000 0.00000 0.00000 - C 2.64285 2.67479 4.44040 0.00756 -0.01160 -0.01416 202.12969 -184.28140 208.03101 -0.00017 0.00000 0.00000 0.00000 - C 1.76527 1.82333 0.00458 0.02552 -0.02956 0.00938 118.97838 -365.58664 510.10120 -0.00349 0.00000 0.00000 0.00000 - C 2.71067 2.70443 0.90853 -0.04506 -0.00661 -0.03478 84.09075 -666.13559 412.48196 0.00152 0.00000 0.00000 0.00000 - C 1.77104 3.59724 1.74220 0.01679 -0.04471 0.04762 939.41929 -202.79431 22.81936 0.00366 0.00000 0.00000 0.00000 - C 2.68732 4.39738 2.69336 -0.04642 0.06122 -0.01759 665.46076 -875.71877 134.10876 0.00310 0.00000 0.00000 0.00000 - C 3.53847 1.78580 1.77858 0.02319 -0.00736 0.01516 27.33131 117.75570 -276.53681 -0.00105 0.00000 0.00000 0.00000 - C 4.44049 2.68724 2.62844 0.00643 -0.01489 0.02527 236.73289 138.10700 204.28593 0.00211 0.00000 0.00000 0.00000 - C 3.55540 -0.02094 0.00547 0.01434 0.00001 -0.00325 264.65653 41.44901 452.51914 -0.00135 0.00000 0.00000 0.00000 - C 4.44468 0.88295 0.90226 -0.00531 0.02194 -0.02898 -525.42260 -279.79254 295.13642 -0.00006 0.00000 0.00000 0.00000 -16 -time= 530.000 (fs) Energy= -92.34671 (Hartree) Temperature= 254.592 (Given Temp.= 656.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03534 3.55299 3.56842 0.01071 -0.00471 0.01948 -370.74743 70.23724 310.66309 0.00388 0.00000 0.00000 0.00000 - C 0.89343 4.46339 4.49891 0.00015 0.01839 -0.04915 -185.87855 676.02100 -319.42439 0.00114 0.00000 0.00000 0.00000 - C -0.05650 1.78290 1.74851 0.02463 -0.02708 0.04268 -286.70106 265.41644 -473.41347 0.00094 0.00000 0.00000 0.00000 - C 0.85755 2.64791 2.63207 0.02546 0.01626 -0.00555 -339.89836 -37.53384 -338.72361 -0.00382 0.00000 0.00000 0.00000 - C 1.79468 0.01072 1.77463 -0.00369 0.00187 0.02369 -352.06051 930.79584 326.67185 -0.00293 0.00000 0.00000 0.00000 - C 2.70717 0.86946 2.71592 -0.01663 0.01149 -0.03311 127.36301 161.76823 -350.95583 -0.00335 0.00000 0.00000 0.00000 - C 1.79208 1.76455 3.53809 -0.02889 0.00181 0.01356 -596.33787 346.90959 -1117.09282 -0.00005 0.00000 0.00000 0.00000 - C 2.64518 2.67247 4.44190 -0.00145 -0.00452 -0.01796 233.74391 -232.79293 149.92530 -0.00014 0.00000 0.00000 0.00000 - C 1.76751 1.81844 0.01009 0.02456 -0.02788 0.00353 224.69669 -488.88127 550.20257 -0.00354 0.00000 0.00000 0.00000 - C 2.70965 2.69748 0.91122 -0.04248 -0.00257 -0.03599 -102.44726 -695.20203 269.51115 0.00238 0.00000 0.00000 0.00000 - C 1.78115 3.59335 1.74440 0.00591 -0.04337 0.04499 1011.07259 -388.39813 220.00710 0.00377 0.00000 0.00000 0.00000 - C 2.69207 4.39113 2.69398 -0.04605 0.06449 -0.01638 474.73962 -624.51091 61.61135 0.00212 0.00000 0.00000 0.00000 - C 3.53970 1.78668 1.77643 0.02436 -0.00958 0.01934 123.21052 87.53480 -214.48055 -0.00111 0.00000 0.00000 0.00000 - C 4.44312 2.68801 2.63154 0.00652 -0.01328 0.02534 263.71840 76.78859 309.41343 0.00138 0.00000 0.00000 0.00000 - C 3.55865 -0.02053 0.00987 0.01288 -0.00497 -0.00348 324.46157 41.54579 440.18435 0.00047 0.00000 0.00000 0.00000 - C 4.43919 0.88105 0.90401 0.00451 0.02368 -0.03084 -548.93528 -189.69840 175.90048 -0.00115 0.00000 0.00000 0.00000 -16 -time= 531.000 (fs) Energy= -92.34822 (Hartree) Temperature= 270.703 (Given Temp.= 656.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03206 3.55350 3.57235 0.01066 -0.00506 0.01312 -328.13300 51.00989 392.71498 0.00191 0.00000 0.00000 0.00000 - C 0.89157 4.47094 4.49366 -0.00069 0.01218 -0.04229 -186.20335 755.20092 -524.52680 0.00128 0.00000 0.00000 0.00000 - C -0.05836 1.78444 1.74552 0.02567 -0.02765 0.04304 -186.03517 154.35746 -298.67568 0.00149 0.00000 0.00000 0.00000 - C 0.85519 2.64820 2.62844 0.02638 0.01858 -0.00290 -236.01009 29.68528 -363.24991 -0.00366 0.00000 0.00000 0.00000 - C 1.79099 0.02014 1.77889 0.00071 -0.00504 0.01783 -369.02207 942.63483 426.23974 -0.00327 0.00000 0.00000 0.00000 - C 2.70776 0.87156 2.71102 -0.01965 0.01319 -0.02907 58.88751 210.10473 -489.73937 -0.00157 0.00000 0.00000 0.00000 - C 1.78489 1.76811 3.52743 -0.02425 -0.00172 0.02041 -718.81705 355.94535 -1065.88063 -0.00014 0.00000 0.00000 0.00000 - C 2.64747 2.66994 4.44266 -0.00980 0.00221 -0.01982 228.61883 -252.56703 76.12392 -0.00000 0.00000 0.00000 0.00000 - C 1.77079 1.81238 0.01576 0.02202 -0.02446 -0.00352 327.34155 -606.57741 567.20824 -0.00347 0.00000 0.00000 0.00000 - C 2.70686 2.69039 0.91244 -0.03701 0.00046 -0.03415 -279.06231 -708.92566 121.53744 0.00307 0.00000 0.00000 0.00000 - C 1.79155 3.58765 1.74848 -0.00617 -0.03926 0.03932 1039.90658 -569.83386 407.34950 0.00361 0.00000 0.00000 0.00000 - C 2.69493 4.38753 2.69392 -0.04267 0.06399 -0.01350 285.87893 -360.05112 -6.03921 0.00096 0.00000 0.00000 0.00000 - C 3.54195 1.78716 1.77508 0.02394 -0.01087 0.02157 224.57567 48.22875 -135.30352 -0.00103 0.00000 0.00000 0.00000 - C 4.44604 2.68823 2.63569 0.00685 -0.01143 0.02509 291.75802 22.10196 415.73238 0.00067 0.00000 0.00000 0.00000 - C 3.56244 -0.02032 0.01415 0.00982 -0.00865 -0.00450 379.11992 21.11186 427.66632 0.00219 0.00000 0.00000 0.00000 - C 4.43387 0.88013 0.90450 0.01448 0.02354 -0.03033 -532.80395 -92.42594 48.84262 -0.00203 0.00000 0.00000 0.00000 -16 -time= 532.000 (fs) Energy= -92.35025 (Hartree) Temperature= 298.519 (Given Temp.= 655.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02920 3.55381 3.57684 0.00926 -0.00431 0.00477 -286.05473 30.34252 449.48794 -0.00022 0.00000 0.00000 0.00000 - C 0.88967 4.47905 4.48663 -0.00114 0.00411 -0.03248 -190.32471 810.43591 -703.27754 0.00137 0.00000 0.00000 0.00000 - C -0.05917 1.78485 1.74430 0.02532 -0.02583 0.04044 -80.81169 40.62283 -122.09697 0.00202 0.00000 0.00000 0.00000 - C 0.85391 2.64927 2.62467 0.02642 0.01959 0.00109 -128.15389 106.93897 -377.61489 -0.00339 0.00000 0.00000 0.00000 - C 1.78731 0.02942 1.78392 0.00438 -0.01140 0.01036 -368.45219 927.63781 502.77884 -0.00346 0.00000 0.00000 0.00000 - C 2.70754 0.87423 2.70489 -0.02156 0.01403 -0.02319 -22.30881 266.11741 -613.44940 0.00039 0.00000 0.00000 0.00000 - C 1.77665 1.77162 3.51755 -0.01829 -0.00478 0.02573 -823.95144 351.03304 -987.97214 -0.00033 0.00000 0.00000 0.00000 - C 2.64936 2.66749 4.44261 -0.01694 0.00798 -0.01962 189.32011 -244.96978 -5.67796 0.00020 0.00000 0.00000 0.00000 - C 1.77499 1.80526 0.02132 0.01813 -0.01944 -0.01147 420.64743 -711.83966 556.09158 -0.00327 0.00000 0.00000 0.00000 - C 2.70252 2.68327 0.91224 -0.02891 0.00236 -0.02941 -434.36762 -711.43847 -19.42501 0.00352 0.00000 0.00000 0.00000 - C 1.80176 3.58029 1.75420 -0.01851 -0.03271 0.03116 1020.75465 -736.23634 572.89260 0.00329 0.00000 0.00000 0.00000 - C 2.69604 4.38657 2.69330 -0.03656 0.05995 -0.00920 110.60812 -96.90010 -62.15805 -0.00031 0.00000 0.00000 0.00000 - C 3.54520 1.78719 1.77461 0.02193 -0.01108 0.02174 325.17969 3.44118 -46.75231 -0.00086 0.00000 0.00000 0.00000 - C 4.44926 2.68798 2.64092 0.00739 -0.00948 0.02438 321.93121 -25.17249 522.32541 -0.00006 0.00000 0.00000 0.00000 - C 3.56666 -0.02046 0.01826 0.00530 -0.01075 -0.00629 422.14596 -14.63643 411.58648 0.00372 0.00000 0.00000 0.00000 - C 4.42910 0.88017 0.90374 0.02393 0.02171 -0.02776 -476.16209 4.62357 -76.73857 -0.00261 0.00000 0.00000 0.00000 -16 -time= 533.000 (fs) Energy= -92.35215 (Hartree) Temperature= 330.595 (Given Temp.= 655.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02670 3.55393 3.58157 0.00665 -0.00258 -0.00483 -249.95308 12.69543 472.80833 -0.00234 0.00000 0.00000 0.00000 - C 0.88770 4.48739 4.47819 -0.00121 -0.00540 -0.02033 -196.59957 833.97916 -843.77196 0.00142 0.00000 0.00000 0.00000 - C -0.05893 1.78419 1.74475 0.02352 -0.02164 0.03508 23.62410 -66.26947 44.73631 0.00248 0.00000 0.00000 0.00000 - C 0.85371 2.65116 2.62090 0.02536 0.01921 0.00616 -19.55669 189.13095 -376.14857 -0.00292 0.00000 0.00000 0.00000 - C 1.78377 0.03830 1.78942 0.00720 -0.01704 0.00166 -353.24011 887.71944 549.73964 -0.00352 0.00000 0.00000 0.00000 - C 2.70642 0.87749 2.69774 -0.02235 0.01395 -0.01569 -112.03074 326.50928 -714.66571 0.00248 0.00000 0.00000 0.00000 - C 1.76759 1.77496 3.50866 -0.01137 -0.00721 0.02955 -906.46434 333.98643 -889.12583 -0.00067 0.00000 0.00000 0.00000 - C 2.65057 2.66535 4.44174 -0.02248 0.01238 -0.01747 120.46493 -213.78951 -87.21281 0.00040 0.00000 0.00000 0.00000 - C 1.77999 1.79728 0.02645 0.01314 -0.01294 -0.01990 499.23417 -798.20937 512.85259 -0.00302 0.00000 0.00000 0.00000 - C 2.69694 2.67620 0.91083 -0.01857 0.00333 -0.02225 -557.89413 -707.31239 -141.72963 0.00376 0.00000 0.00000 0.00000 - C 1.81128 3.57151 1.76127 -0.03016 -0.02424 0.02128 952.03860 -877.88310 706.73940 0.00283 0.00000 0.00000 0.00000 - C 2.69563 4.38808 2.69229 -0.02832 0.05263 -0.00401 -40.32450 151.20289 -100.91840 -0.00161 0.00000 0.00000 0.00000 - C 3.54939 1.78677 1.77504 0.01856 -0.01023 0.01996 418.76136 -42.51523 43.03934 -0.00066 0.00000 0.00000 0.00000 - C 4.45281 2.68733 2.64719 0.00798 -0.00769 0.02308 355.14109 -64.69350 627.63455 -0.00078 0.00000 0.00000 0.00000 - C 3.57113 -0.02106 0.02215 -0.00017 -0.01122 -0.00859 447.47177 -59.34608 388.68647 0.00496 0.00000 0.00000 0.00000 - C 4.42530 0.88112 0.90181 0.03213 0.01846 -0.02352 -380.67287 94.79506 -192.66371 -0.00280 0.00000 0.00000 0.00000 -16 -time= 534.000 (fs) Energy= -92.35323 (Hartree) Temperature= 357.747 (Given Temp.= 655.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02446 3.55396 3.58614 0.00319 -0.00012 -0.01488 -224.70743 2.13960 457.21727 -0.00432 0.00000 0.00000 0.00000 - C 0.88567 4.49558 4.46883 -0.00099 -0.01580 -0.00666 -203.46925 819.58892 -936.31689 0.00142 0.00000 0.00000 0.00000 - C -0.05772 1.78262 1.74666 0.02042 -0.01539 0.02749 121.58646 -156.75699 190.86057 0.00283 0.00000 0.00000 0.00000 - C 0.85457 2.65387 2.61736 0.02305 0.01742 0.01185 85.63535 270.80494 -354.19938 -0.00216 0.00000 0.00000 0.00000 - C 1.78051 0.04655 1.79504 0.00903 -0.02184 -0.00759 -326.68710 825.48619 561.85144 -0.00345 0.00000 0.00000 0.00000 - C 2.70436 0.88137 2.68987 -0.02196 0.01302 -0.00723 -205.90860 387.63904 -786.72175 0.00459 0.00000 0.00000 0.00000 - C 1.75796 1.77803 3.50091 -0.00364 -0.00880 0.03195 -962.31345 307.28825 -774.89070 -0.00116 0.00000 0.00000 0.00000 - C 2.65085 2.66371 4.44013 -0.02623 0.01521 -0.01364 28.23422 -164.36095 -160.67933 0.00053 0.00000 0.00000 0.00000 - C 1.78557 1.78868 0.03080 0.00739 -0.00525 -0.02814 558.61597 -859.53184 435.01436 -0.00277 0.00000 0.00000 0.00000 - C 2.69053 2.66920 0.90847 -0.00679 0.00363 -0.01345 -640.33159 -700.15175 -235.58033 0.00379 0.00000 0.00000 0.00000 - C 1.81964 3.56164 1.76929 -0.04014 -0.01421 0.01031 835.85773 -986.89440 801.82284 0.00225 0.00000 0.00000 0.00000 - C 2.69405 4.39179 2.69110 -0.01870 0.04253 0.00147 -158.34397 371.32980 -118.57088 -0.00286 0.00000 0.00000 0.00000 - C 3.55439 1.78592 1.77631 0.01426 -0.00843 0.01662 499.86381 -85.36070 126.33970 -0.00041 0.00000 0.00000 0.00000 - C 4.45673 2.68636 2.65449 0.00850 -0.00610 0.02088 391.69442 -97.21625 729.44618 -0.00147 0.00000 0.00000 0.00000 - C 3.57564 -0.02212 0.02572 -0.00609 -0.01012 -0.01100 451.06478 -106.46829 356.67960 0.00583 0.00000 0.00000 0.00000 - C 4.42279 0.88285 0.89889 0.03856 0.01404 -0.01803 -250.79134 172.46443 -292.27272 -0.00263 0.00000 0.00000 0.00000 -16 -time= 535.000 (fs) Energy= -92.35301 (Hartree) Temperature= 371.903 (Given Temp.= 654.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02232 3.55397 3.59014 -0.00077 0.00275 -0.02446 -213.89864 1.73088 400.39143 -0.00606 0.00000 0.00000 0.00000 - C 0.88357 4.50321 4.45909 -0.00055 -0.02634 0.00735 -209.77726 762.99541 -974.30415 0.00136 0.00000 0.00000 0.00000 - C -0.05564 1.78039 1.74973 0.01634 -0.00752 0.01839 207.85200 -222.39132 307.26990 0.00304 0.00000 0.00000 0.00000 - C 0.85639 2.65734 2.61427 0.01930 0.01437 0.01773 182.42302 346.25559 -308.81302 -0.00106 0.00000 0.00000 0.00000 - C 1.77758 0.05399 1.80040 0.00985 -0.02586 -0.01678 -292.71210 743.81245 536.50454 -0.00321 0.00000 0.00000 0.00000 - C 2.70137 0.88583 2.68162 -0.02042 0.01124 0.00165 -299.41684 446.09918 -825.43572 0.00660 0.00000 0.00000 0.00000 - C 1.74808 1.78077 3.49441 0.00450 -0.00949 0.03310 -987.99043 274.12860 -650.59110 -0.00178 0.00000 0.00000 0.00000 - C 2.65005 2.66268 4.43794 -0.02811 0.01650 -0.00857 -80.47464 -102.89528 -219.14664 0.00052 0.00000 0.00000 0.00000 - C 1.79153 1.77977 0.03403 0.00123 0.00320 -0.03537 595.51996 -890.75427 322.84254 -0.00255 0.00000 0.00000 0.00000 - C 2.68378 2.66227 0.90553 0.00564 0.00360 -0.00384 -675.55991 -692.69518 -294.08932 0.00368 0.00000 0.00000 0.00000 - C 1.82642 3.55108 1.77782 -0.04769 -0.00316 -0.00101 678.21883 -1056.78130 853.50845 0.00147 0.00000 0.00000 0.00000 - C 2.69167 4.39731 2.68996 -0.00859 0.03020 0.00649 -237.78343 552.26199 -113.75320 -0.00395 0.00000 0.00000 0.00000 - C 3.56003 1.78470 1.77828 0.00947 -0.00598 0.01218 564.66734 -121.30473 196.85483 -0.00008 0.00000 0.00000 0.00000 - C 4.46104 2.68513 2.66273 0.00879 -0.00483 0.01768 431.39250 -123.58053 824.28441 -0.00218 0.00000 0.00000 0.00000 - C 3.57995 -0.02362 0.02887 -0.01185 -0.00766 -0.01303 430.73802 -149.65903 314.91178 0.00639 0.00000 0.00000 0.00000 - C 4.42186 0.88517 0.89518 0.04271 0.00874 -0.01175 -93.19843 232.77755 -370.43473 -0.00218 0.00000 0.00000 0.00000 -16 -time= 536.000 (fs) Energy= -92.35137 (Hartree) Temperature= 368.667 (Given Temp.= 654.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02012 3.55411 3.59318 -0.00484 0.00570 -0.03278 -219.70373 13.25301 303.67504 -0.00748 0.00000 0.00000 0.00000 - C 0.88142 4.50984 4.44953 0.00003 -0.03623 0.02057 -214.63615 662.93780 -955.73573 0.00123 0.00000 0.00000 0.00000 - C -0.05285 1.77783 1.75361 0.01163 0.00124 0.00855 278.44442 -256.38811 387.64301 0.00315 0.00000 0.00000 0.00000 - C 0.85904 2.66144 2.61189 0.01410 0.01022 0.02328 265.02926 410.37526 -238.81296 0.00045 0.00000 0.00000 0.00000 - C 1.77503 0.06045 1.80514 0.00973 -0.02914 -0.02518 -255.34076 645.52428 473.40040 -0.00281 0.00000 0.00000 0.00000 - C 2.69749 0.89081 2.67333 -0.01796 0.00879 0.01028 -388.04100 498.45699 -828.73029 0.00833 0.00000 0.00000 0.00000 - C 1.73827 1.78315 3.48920 0.01287 -0.00918 0.03325 -981.46678 238.12647 -520.87980 -0.00244 0.00000 0.00000 0.00000 - C 2.64806 2.66233 4.43536 -0.02825 0.01644 -0.00283 -198.36777 -35.45505 -257.44693 0.00028 0.00000 0.00000 0.00000 - C 1.79761 1.77089 0.03582 -0.00501 0.01180 -0.04074 608.03678 -888.40966 179.74181 -0.00231 0.00000 0.00000 0.00000 - C 2.67717 2.65541 0.90239 0.01773 0.00356 0.00553 -660.44609 -686.24415 -313.63265 0.00338 0.00000 0.00000 0.00000 - C 1.83130 3.54025 1.78642 -0.05213 0.00838 -0.01203 488.25921 -1082.96222 859.93144 0.00053 0.00000 0.00000 0.00000 - C 2.68891 4.40416 2.68908 0.00130 0.01644 0.01041 -276.43536 684.81350 -88.11157 -0.00481 0.00000 0.00000 0.00000 - C 3.56614 1.78323 1.78078 0.00466 -0.00303 0.00715 611.11477 -147.61761 250.03040 0.00036 0.00000 0.00000 0.00000 - C 4.46578 2.68367 2.67181 0.00868 -0.00388 0.01335 473.35350 -145.15795 908.10746 -0.00294 0.00000 0.00000 0.00000 - C 3.58382 -0.02545 0.03151 -0.01693 -0.00404 -0.01434 386.81796 -183.31920 264.67259 0.00673 0.00000 0.00000 0.00000 - C 4.42269 0.88789 0.89094 0.04431 0.00272 -0.00507 83.38176 272.06662 -423.85222 -0.00165 0.00000 0.00000 0.00000 -16 -time= 537.000 (fs) Energy= -92.34859 (Hartree) Temperature= 348.716 (Given Temp.= 654.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01769 3.55448 3.59490 -0.00876 0.00845 -0.03921 -242.86061 37.23246 171.54807 -0.00850 0.00000 0.00000 0.00000 - C 0.87925 4.51506 4.44070 0.00070 -0.04478 0.03199 -217.46372 521.32425 -883.12093 0.00101 0.00000 0.00000 0.00000 - C -0.04955 1.77528 1.75790 0.00671 0.01016 -0.00109 330.73798 -254.68703 428.75254 0.00310 0.00000 0.00000 0.00000 - C 0.86232 2.66603 2.61044 0.00745 0.00530 0.02809 327.42629 458.65507 -145.02138 0.00228 0.00000 0.00000 0.00000 - C 1.77284 0.06578 1.80889 0.00888 -0.03169 -0.03225 -218.32214 533.16491 375.27522 -0.00237 0.00000 0.00000 0.00000 - C 2.69280 0.89623 2.66536 -0.01469 0.00580 0.01805 -468.14274 541.98476 -797.22772 0.00966 0.00000 0.00000 0.00000 - C 1.72885 1.78518 3.48530 0.02101 -0.00800 0.03259 -941.42552 203.23676 -389.48572 -0.00304 0.00000 0.00000 0.00000 - C 2.64488 2.66265 4.43264 -0.02676 0.01533 0.00307 -318.68713 32.53330 -272.63756 -0.00025 0.00000 0.00000 0.00000 - C 1.80356 1.76238 0.03595 -0.01100 0.02013 -0.04335 595.57904 -851.49440 12.77972 -0.00187 0.00000 0.00000 0.00000 - C 2.67122 2.64860 0.89944 0.02872 0.00382 0.01390 -595.74426 -680.83829 -294.78686 0.00290 0.00000 0.00000 0.00000 - C 1.83408 3.52962 1.79464 -0.05306 0.01986 -0.02216 277.99831 -1062.95313 821.87000 -0.00051 0.00000 0.00000 0.00000 - C 2.68616 4.41179 2.68862 0.01025 0.00199 0.01266 -274.83006 762.74406 -45.82442 -0.00539 0.00000 0.00000 0.00000 - C 3.57253 1.78160 1.78361 0.00028 0.00003 0.00210 638.97102 -162.22504 283.38739 0.00085 0.00000 0.00000 0.00000 - C 4.47094 2.68204 2.68158 0.00802 -0.00314 0.00774 516.06254 -163.25875 976.34464 -0.00372 0.00000 0.00000 0.00000 - C 3.58704 -0.02748 0.03360 -0.02093 0.00038 -0.01465 321.68691 -202.62954 208.79843 0.00697 0.00000 0.00000 0.00000 - C 4.42538 0.89077 0.88644 0.04314 -0.00372 0.00171 269.01409 287.21062 -450.65140 -0.00112 0.00000 0.00000 0.00000 -16 -time= 538.000 (fs) Energy= -92.34525 (Hartree) Temperature= 317.430 (Given Temp.= 653.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01486 3.55521 3.59501 -0.01226 0.01070 -0.04310 -283.06491 73.03300 11.03345 -0.00912 0.00000 0.00000 0.00000 - C 0.87707 4.51848 4.43307 0.00148 -0.05131 0.04062 -217.86953 342.76839 -763.12386 0.00075 0.00000 0.00000 0.00000 - C -0.04591 1.77312 1.76221 0.00187 0.01837 -0.00976 363.75105 -216.21330 430.97943 0.00283 0.00000 0.00000 0.00000 - C 0.86595 2.67090 2.61014 -0.00036 -0.00009 0.03172 363.48808 487.78363 -30.01089 0.00432 0.00000 0.00000 0.00000 - C 1.77100 0.06987 1.81136 0.00745 -0.03354 -0.03750 -184.63393 409.33018 246.87364 -0.00195 0.00000 0.00000 0.00000 - C 2.68744 0.90198 2.65802 -0.01085 0.00254 0.02438 -536.48860 574.45356 -734.01078 0.01053 0.00000 0.00000 0.00000 - C 1.72017 1.78691 3.48271 0.02874 -0.00601 0.03139 -868.28934 173.02305 -259.45740 -0.00356 0.00000 0.00000 0.00000 - C 2.64053 2.66362 4.43000 -0.02385 0.01351 0.00858 -435.01928 96.90831 -263.80357 -0.00104 0.00000 0.00000 0.00000 - C 1.80915 1.75457 0.03428 -0.01641 0.02743 -0.04266 558.86483 -780.65023 -167.43230 -0.00120 0.00000 0.00000 0.00000 - C 2.66636 2.64185 0.89703 0.03783 0.00456 0.02045 -485.19806 -675.33511 -241.18693 0.00222 0.00000 0.00000 0.00000 - C 1.83469 3.51965 1.80207 -0.05048 0.03073 -0.03097 61.19719 -996.43812 742.34264 -0.00155 0.00000 0.00000 0.00000 - C 2.68380 4.41962 2.68869 0.01776 -0.01222 0.01295 -236.32320 782.70379 6.44367 -0.00565 0.00000 0.00000 0.00000 - C 3.57903 1.77996 1.78658 -0.00336 0.00292 -0.00251 649.93846 -164.57618 296.66626 0.00138 0.00000 0.00000 0.00000 - C 4.47651 2.68025 2.69181 0.00664 -0.00255 0.00099 557.36348 -178.80832 1023.73512 -0.00453 0.00000 0.00000 0.00000 - C 3.58943 -0.02952 0.03511 -0.02358 0.00518 -0.01394 239.41427 -204.10899 151.17043 0.00723 0.00000 0.00000 0.00000 - C 4.42991 0.89353 0.88194 0.03940 -0.01032 0.00825 452.86947 276.12634 -450.21891 -0.00066 0.00000 0.00000 0.00000 -16 -time= 539.000 (fs) Energy= -92.34208 (Hartree) Temperature= 283.472 (Given Temp.= 653.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01147 3.55640 3.59332 -0.01510 0.01232 -0.04419 -338.97064 118.92279 -168.19238 -0.00937 0.00000 0.00000 0.00000 - C 0.87492 4.51983 4.42700 0.00241 -0.05534 0.04599 -215.37789 134.66549 -606.38380 0.00046 0.00000 0.00000 0.00000 - C -0.04213 1.77169 1.76618 -0.00260 0.02513 -0.01678 377.72005 -143.27273 397.87983 0.00234 0.00000 0.00000 0.00000 - C 0.86963 2.67586 2.61116 -0.00893 -0.00544 0.03377 368.14522 495.70390 102.01387 0.00640 0.00000 0.00000 0.00000 - C 1.76943 0.07263 1.81231 0.00562 -0.03470 -0.04050 -156.69744 276.41966 94.98121 -0.00149 0.00000 0.00000 0.00000 - C 2.68153 0.90792 2.65157 -0.00658 -0.00099 0.02891 -590.82694 594.79904 -644.48059 0.01089 0.00000 0.00000 0.00000 - C 1.71254 1.78842 3.48138 0.03571 -0.00344 0.02987 -763.15789 150.93122 -132.69342 -0.00398 0.00000 0.00000 0.00000 - C 2.63511 2.66517 4.42768 -0.01964 0.01127 0.01334 -541.85100 154.88825 -232.22942 -0.00202 0.00000 0.00000 0.00000 - C 1.81415 1.74777 0.03080 -0.02097 0.03329 -0.03831 499.89062 -679.47249 -347.84539 -0.00030 0.00000 0.00000 0.00000 - C 2.66301 2.63517 0.89544 0.04455 0.00590 0.02475 -335.67918 -667.71941 -159.70695 0.00136 0.00000 0.00000 0.00000 - C 1.83321 3.51080 1.80833 -0.04467 0.04041 -0.03812 -148.25441 -885.14701 626.07794 -0.00257 0.00000 0.00000 0.00000 - C 2.68213 4.42707 2.68930 0.02355 -0.02526 0.01114 -166.29747 745.02929 60.83803 -0.00559 0.00000 0.00000 0.00000 - C 3.58550 1.77841 1.78949 -0.00603 0.00544 -0.00625 646.91029 -155.17236 291.52899 0.00196 0.00000 0.00000 0.00000 - C 4.48246 2.67833 2.70227 0.00440 -0.00190 -0.00676 594.48786 -192.42624 1045.48456 -0.00539 0.00000 0.00000 0.00000 - C 3.59088 -0.03138 0.03607 -0.02483 0.01000 -0.01233 145.13371 -185.94337 95.87990 0.00757 0.00000 0.00000 0.00000 - C 4.43616 0.89591 0.87770 0.03330 -0.01678 0.01435 624.82512 237.79396 -423.15238 -0.00025 0.00000 0.00000 0.00000 -16 -time= 540.000 (fs) Energy= -92.33974 (Hartree) Temperature= 256.228 (Given Temp.= 653.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00739 3.55812 3.58977 -0.01719 0.01305 -0.04234 -408.38900 172.59421 -355.45060 -0.00931 0.00000 0.00000 0.00000 - C 0.87282 4.51889 4.42275 0.00335 -0.05656 0.04767 -209.42186 -93.71554 -425.50664 0.00018 0.00000 0.00000 0.00000 - C -0.03839 1.77128 1.76954 -0.00647 0.02987 -0.02171 373.91072 -41.07010 335.59031 0.00162 0.00000 0.00000 0.00000 - C 0.87301 2.68068 2.61361 -0.01761 -0.01032 0.03397 337.72866 482.32815 245.14132 0.00832 0.00000 0.00000 0.00000 - C 1.76807 0.07400 1.81159 0.00360 -0.03511 -0.04104 -136.23669 136.79685 -71.95473 -0.00096 0.00000 0.00000 0.00000 - C 2.67524 0.91394 2.64622 -0.00204 -0.00452 0.03134 -629.41943 601.83148 -535.61420 0.01069 0.00000 0.00000 0.00000 - C 1.70626 1.78982 3.48128 0.04165 -0.00061 0.02821 -628.45871 139.44093 -10.24605 -0.00429 0.00000 0.00000 0.00000 - C 2.62877 2.66722 4.42587 -0.01431 0.00888 0.01688 -634.02354 204.82955 -180.62363 -0.00309 0.00000 0.00000 0.00000 - C 1.81837 1.74224 0.02566 -0.02437 0.03716 -0.03036 421.71058 -553.25036 -513.95432 0.00075 0.00000 0.00000 0.00000 - C 2.66145 2.62861 0.89484 0.04846 0.00790 0.02643 -156.09087 -655.58678 -59.11292 0.00040 0.00000 0.00000 0.00000 - C 1.82984 3.50347 1.81312 -0.03625 0.04830 -0.04335 -337.50552 -733.07276 479.01315 -0.00351 0.00000 0.00000 0.00000 - C 2.68142 4.43360 2.69038 0.02739 -0.03627 0.00740 -71.19583 653.57702 108.75306 -0.00522 0.00000 0.00000 0.00000 - C 3.59184 1.77705 1.79220 -0.00765 0.00742 -0.00887 633.82285 -135.33460 271.19036 0.00261 0.00000 0.00000 0.00000 - C 4.48870 2.67629 2.71264 0.00124 -0.00096 -0.01523 623.94255 -203.94777 1037.15272 -0.00630 0.00000 0.00000 0.00000 - C 3.59132 -0.03286 0.03654 -0.02460 0.01437 -0.00997 44.17970 -147.67204 46.53030 0.00799 0.00000 0.00000 0.00000 - C 4.44391 0.89763 0.87399 0.02519 -0.02262 0.01978 775.44639 172.25175 -370.90814 0.00011 0.00000 0.00000 0.00000 -16 -time= 541.000 (fs) Energy= -92.33869 (Hartree) Temperature= 243.645 (Given Temp.= 652.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00250 3.56043 3.58438 -0.01836 0.01280 -0.03758 -488.72902 230.69353 -539.36029 -0.00904 0.00000 0.00000 0.00000 - C 0.87082 4.51557 4.42040 0.00417 -0.05486 0.04578 -199.83855 -331.91656 -234.86934 0.00001 0.00000 0.00000 0.00000 - C -0.03485 1.77211 1.77206 -0.00964 0.03215 -0.02428 354.51528 82.83924 252.13968 0.00073 0.00000 0.00000 0.00000 - C 0.87572 2.68518 2.61753 -0.02571 -0.01417 0.03200 271.04312 449.19104 392.41610 0.00992 0.00000 0.00000 0.00000 - C 1.76683 0.07393 1.80914 0.00154 -0.03470 -0.03898 -124.13035 -7.05052 -244.55520 -0.00035 0.00000 0.00000 0.00000 - C 2.66873 0.91990 2.64206 0.00255 -0.00791 0.03154 -651.04538 595.39481 -415.45458 0.00992 0.00000 0.00000 0.00000 - C 1.70158 1.79122 3.48236 0.04612 0.00214 0.02666 -467.57778 139.77913 107.68465 -0.00447 0.00000 0.00000 0.00000 - C 2.62170 2.66968 4.42473 -0.00794 0.00650 0.01916 -707.00079 246.15943 -113.53454 -0.00413 0.00000 0.00000 0.00000 - C 1.82165 1.73815 0.01915 -0.02616 0.03853 -0.01928 328.54021 -409.44759 -651.07371 0.00187 0.00000 0.00000 0.00000 - C 2.66188 2.62225 0.89535 0.04936 0.01063 0.02542 43.02974 -636.12347 50.37673 -0.00055 0.00000 0.00000 0.00000 - C 1.82488 3.49801 1.81620 -0.02598 0.05383 -0.04642 -496.02246 -546.44075 308.15472 -0.00434 0.00000 0.00000 0.00000 - C 2.68184 4.43876 2.69181 0.02921 -0.04446 0.00207 41.66648 515.57524 142.23163 -0.00456 0.00000 0.00000 0.00000 - C 3.59799 1.77598 1.79460 -0.00826 0.00865 -0.01025 614.86159 -107.11126 240.03927 0.00334 0.00000 0.00000 0.00000 - C 4.49511 2.67417 2.72259 -0.00289 0.00032 -0.02406 641.90435 -212.16547 995.27102 -0.00724 0.00000 0.00000 0.00000 - C 3.59075 -0.03376 0.03660 -0.02303 0.01788 -0.00716 -57.78420 -90.71129 6.15645 0.00843 0.00000 0.00000 0.00000 - C 4.45288 0.89844 0.87104 0.01561 -0.02739 0.02434 896.56775 81.33450 -295.62260 0.00044 0.00000 0.00000 0.00000 -16 -time= 542.000 (fs) Energy= -92.33907 (Hartree) Temperature= 250.356 (Given Temp.= 652.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00327 3.56332 3.57729 -0.01847 0.01149 -0.03018 -576.72308 289.44990 -708.42822 -0.00859 0.00000 0.00000 0.00000 - C 0.86895 4.50989 4.41991 0.00468 -0.05015 0.04054 -187.08189 -568.80360 -48.49139 0.00001 0.00000 0.00000 0.00000 - C -0.03163 1.77430 1.77363 -0.01200 0.03168 -0.02453 322.08597 219.14555 156.59512 -0.00023 0.00000 0.00000 0.00000 - C 0.87742 2.68918 2.62289 -0.03250 -0.01661 0.02783 169.52517 400.11627 535.39347 0.01103 0.00000 0.00000 0.00000 - C 1.76562 0.07241 1.80501 -0.00042 -0.03337 -0.03428 -120.65878 -152.27698 -412.79203 0.00031 0.00000 0.00000 0.00000 - C 2.66217 0.92565 2.63914 0.00713 -0.01095 0.02939 -655.28618 575.82393 -292.69946 0.00864 0.00000 0.00000 0.00000 - C 1.69873 1.79273 3.48457 0.04889 0.00443 0.02533 -285.46289 151.89562 221.87256 -0.00450 0.00000 0.00000 0.00000 - C 2.61413 2.67247 4.42438 -0.00073 0.00427 0.02000 -756.37843 278.93419 -35.70893 -0.00505 0.00000 0.00000 0.00000 - C 1.82392 1.73557 0.01169 -0.02607 0.03710 -0.00587 226.44560 -257.61203 -746.17807 0.00297 0.00000 0.00000 0.00000 - C 2.66438 2.61619 0.89693 0.04721 0.01403 0.02180 250.23547 -606.06614 158.06593 -0.00135 0.00000 0.00000 0.00000 - C 1.81872 3.49467 1.81741 -0.01471 0.05654 -0.04705 -616.04273 -333.69595 121.29360 -0.00505 0.00000 0.00000 0.00000 - C 2.68348 4.44217 2.69335 0.02884 -0.04909 -0.00438 164.61641 341.34750 154.37546 -0.00367 0.00000 0.00000 0.00000 - C 3.60393 1.77525 1.79663 -0.00797 0.00900 -0.01026 594.08662 -73.34264 202.88303 0.00406 0.00000 0.00000 0.00000 - C 4.50156 2.67201 2.73177 -0.00794 0.00208 -0.03283 644.18934 -215.60574 917.45941 -0.00812 0.00000 0.00000 0.00000 - C 3.58919 -0.03394 0.03636 -0.02028 0.02016 -0.00417 -155.55503 -17.98978 -23.36772 0.00877 0.00000 0.00000 0.00000 - C 4.46270 0.89813 0.86904 0.00516 -0.03064 0.02778 982.00442 -31.32011 -200.27278 0.00075 0.00000 0.00000 0.00000 -16 -time= 543.000 (fs) Energy= -92.34063 (Hartree) Temperature= 276.574 (Given Temp.= 652.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00995 3.56677 3.56877 -0.01747 0.00906 -0.02047 -668.43888 344.65775 -851.95004 -0.00801 0.00000 0.00000 0.00000 - C 0.86723 4.50196 4.42112 0.00455 -0.04257 0.03244 -172.29851 -792.68655 120.21803 0.00022 0.00000 0.00000 0.00000 - C -0.02883 1.77787 1.77421 -0.01350 0.02849 -0.02257 279.55047 357.13681 58.02660 -0.00118 0.00000 0.00000 0.00000 - C 0.87779 2.69258 2.62954 -0.03731 -0.01727 0.02134 37.47584 340.44237 665.28226 0.01152 0.00000 0.00000 0.00000 - C 1.76436 0.06945 1.79935 -0.00219 -0.03119 -0.02711 -125.61623 -295.69773 -566.19485 0.00104 0.00000 0.00000 0.00000 - C 2.65576 0.93110 2.63737 0.01144 -0.01348 0.02518 -641.75717 544.15304 -176.64511 0.00695 0.00000 0.00000 0.00000 - C 1.69784 1.79448 3.48791 0.04958 0.00603 0.02428 -88.07644 174.18065 333.56456 -0.00437 0.00000 0.00000 0.00000 - C 2.60635 2.67551 4.42485 0.00717 0.00222 0.01939 -778.25970 303.68147 47.37033 -0.00578 0.00000 0.00000 0.00000 - C 1.82515 1.73448 0.00380 -0.02381 0.03267 0.00874 122.70463 -108.66367 -788.87599 0.00395 0.00000 0.00000 0.00000 - C 2.66892 2.61057 0.89946 0.04200 0.01811 0.01595 453.78015 -562.23178 253.41771 -0.00187 0.00000 0.00000 0.00000 - C 1.81179 3.49362 1.81669 -0.00312 0.05589 -0.04497 -692.97416 -105.25818 -72.40920 -0.00564 0.00000 0.00000 0.00000 - C 2.68638 4.44361 2.69475 0.02625 -0.04978 -0.01130 289.17100 144.30185 140.07239 -0.00260 0.00000 0.00000 0.00000 - C 3.60968 1.77487 1.79828 -0.00701 0.00847 -0.00909 575.11085 -37.44929 165.14124 0.00468 0.00000 0.00000 0.00000 - C 4.50782 2.66989 2.73979 -0.01378 0.00437 -0.04111 626.57715 -212.18595 802.83719 -0.00882 0.00000 0.00000 0.00000 - C 3.58675 -0.03328 0.03595 -0.01647 0.02090 -0.00123 -244.47786 65.95812 -41.17286 0.00891 0.00000 0.00000 0.00000 - C 4.47297 0.89652 0.86815 -0.00563 -0.03189 0.02987 1027.52885 -160.33893 -88.68226 0.00102 0.00000 0.00000 0.00000 -16 -time= 544.000 (fs) Energy= -92.34281 (Hartree) Temperature= 317.780 (Given Temp.= 651.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01755 3.57069 3.55917 -0.01526 0.00554 -0.00894 -759.48817 391.71839 -960.04536 -0.00726 0.00000 0.00000 0.00000 - C 0.86565 4.49204 4.42371 0.00360 -0.03232 0.02209 -157.98210 -991.97724 259.47682 0.00059 0.00000 0.00000 0.00000 - C -0.02653 1.78273 1.77386 -0.01404 0.02277 -0.01876 230.20958 485.92400 -34.81426 -0.00205 0.00000 0.00000 0.00000 - C 0.87661 2.69535 2.63726 -0.03961 -0.01609 0.01282 -118.02142 277.09999 772.45040 0.01137 0.00000 0.00000 0.00000 - C 1.76298 0.06511 1.79241 -0.00371 -0.02808 -0.01777 -138.29424 -434.20610 -694.54213 0.00181 0.00000 0.00000 0.00000 - C 2.64965 0.93612 2.63661 0.01536 -0.01537 0.01918 -610.96999 502.04603 -75.67288 0.00501 0.00000 0.00000 0.00000 - C 1.69902 1.79652 3.49235 0.04800 0.00660 0.02343 117.12816 204.04446 444.28839 -0.00413 0.00000 0.00000 0.00000 - C 2.59866 2.67871 4.42615 0.01558 0.00027 0.01744 -768.96445 320.98954 130.01962 -0.00630 0.00000 0.00000 0.00000 - C 1.82541 1.73474 -0.00393 -0.01930 0.02537 0.02333 26.01582 25.32797 -772.92868 0.00477 0.00000 0.00000 0.00000 - C 2.67533 2.60556 0.90273 0.03405 0.02269 0.00828 641.54452 -501.22725 327.09703 -0.00212 0.00000 0.00000 0.00000 - C 1.80454 3.49488 1.81406 0.00815 0.05172 -0.04006 -724.54192 126.07496 -262.54225 -0.00603 0.00000 0.00000 0.00000 - C 2.69044 4.44301 2.69572 0.02136 -0.04629 -0.01815 406.59647 -60.41622 96.59751 -0.00142 0.00000 0.00000 0.00000 - C 3.61529 1.77484 1.79960 -0.00563 0.00707 -0.00684 560.75937 -2.97924 131.58658 0.00508 0.00000 0.00000 0.00000 - C 4.51367 2.66790 2.74631 -0.02007 0.00703 -0.04843 585.20816 -199.48015 652.01204 -0.00930 0.00000 0.00000 0.00000 - C 3.58354 -0.03173 0.03548 -0.01182 0.01995 0.00141 -320.13163 155.23414 -47.24478 0.00876 0.00000 0.00000 0.00000 - C 4.48328 0.89354 0.86849 -0.01612 -0.03075 0.03038 1030.93183 -298.17329 34.26195 0.00122 0.00000 0.00000 0.00000 -16 -time= 545.000 (fs) Energy= -92.34481 (Hartree) Temperature= 365.486 (Given Temp.= 651.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02600 3.57495 3.54893 -0.01184 0.00105 0.00384 -844.92648 425.91008 -1024.31854 -0.00629 0.00000 0.00000 0.00000 - C 0.86417 4.48049 4.42731 0.00179 -0.01984 0.01032 -147.48282 -1155.36780 359.53827 0.00105 0.00000 0.00000 0.00000 - C -0.02475 1.78868 1.77272 -0.01378 0.01484 -0.01355 177.64787 594.99921 -114.29949 -0.00277 0.00000 0.00000 0.00000 - C 0.87373 2.69753 2.64574 -0.03914 -0.01330 0.00275 -287.55868 217.37653 848.02144 0.01060 0.00000 0.00000 0.00000 - C 1.76140 0.05947 1.78452 -0.00496 -0.02413 -0.00678 -157.86089 -564.15588 -788.37218 0.00261 0.00000 0.00000 0.00000 - C 2.64401 0.94063 2.63664 0.01879 -0.01646 0.01204 -563.86411 451.65853 2.77947 0.00296 0.00000 0.00000 0.00000 - C 1.70223 1.79889 3.49790 0.04403 0.00608 0.02262 321.50125 237.39652 555.14272 -0.00381 0.00000 0.00000 0.00000 - C 2.59141 2.68203 4.42822 0.02410 -0.00153 0.01438 -725.36415 331.11226 206.94950 -0.00658 0.00000 0.00000 0.00000 - C 1.82486 1.73606 -0.01090 -0.01280 0.01570 0.03662 -54.30551 132.39064 -696.67154 0.00548 0.00000 0.00000 0.00000 - C 2.68335 2.60136 0.90645 0.02374 0.02751 -0.00053 802.17728 -420.17967 371.14461 -0.00221 0.00000 0.00000 0.00000 - C 1.79743 3.49834 1.80968 0.01862 0.04400 -0.03230 -710.83813 346.44409 -437.71881 -0.00608 0.00000 0.00000 0.00000 - C 2.69552 4.44045 2.69595 0.01437 -0.03887 -0.02435 507.41536 -256.22500 23.36534 -0.00021 0.00000 0.00000 0.00000 - C 3.62082 1.77511 1.80067 -0.00404 0.00490 -0.00387 552.77312 26.53342 106.75061 0.00521 0.00000 0.00000 0.00000 - C 4.51885 2.66614 2.75099 -0.02640 0.00981 -0.05414 517.35370 -175.61635 467.42346 -0.00951 0.00000 0.00000 0.00000 - C 3.57976 -0.02930 0.03505 -0.00646 0.01735 0.00360 -378.82828 243.20432 -42.48651 0.00824 0.00000 0.00000 0.00000 - C 4.49320 0.88919 0.87012 -0.02577 -0.02687 0.02910 992.16047 -435.48090 162.75163 0.00132 0.00000 0.00000 0.00000 -16 -time= 546.000 (fs) Energy= -92.34585 (Hartree) Temperature= 409.258 (Given Temp.= 651.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03519 3.57938 3.53855 -0.00725 -0.00424 0.01705 -919.58868 442.81896 -1038.33588 -0.00516 0.00000 0.00000 0.00000 - C 0.86273 4.46776 4.43144 -0.00072 -0.00581 -0.00201 -144.37345 -1272.74028 413.50988 0.00157 0.00000 0.00000 0.00000 - C -0.02350 1.79543 1.77097 -0.01266 0.00530 -0.00753 124.99922 674.73592 -174.44070 -0.00334 0.00000 0.00000 0.00000 - C 0.86913 2.69920 2.65459 -0.03592 -0.00922 -0.00808 -460.31580 167.92128 884.62237 0.00932 0.00000 0.00000 0.00000 - C 1.75957 0.05265 1.77612 -0.00600 -0.01936 0.00524 -183.38454 -682.09131 -840.00491 0.00330 0.00000 0.00000 0.00000 - C 2.63899 0.94459 2.63718 0.02157 -0.01674 0.00430 -501.71736 395.87579 53.43174 0.00096 0.00000 0.00000 0.00000 - C 1.70739 1.80159 3.50457 0.03774 0.00450 0.02150 515.63866 269.83810 666.48917 -0.00348 0.00000 0.00000 0.00000 - C 2.58495 2.68537 4.43096 0.03248 -0.00326 0.01040 -645.72332 334.41499 273.45467 -0.00653 0.00000 0.00000 0.00000 - C 1.82377 1.73808 -0.01653 -0.00505 0.00457 0.04742 -109.67362 202.08567 -563.52578 0.00606 0.00000 0.00000 0.00000 - C 2.69261 2.59818 0.91024 0.01165 0.03223 -0.00981 925.36061 -317.21048 379.92197 -0.00225 0.00000 0.00000 0.00000 - C 1.79090 3.50375 1.80382 0.02807 0.03312 -0.02207 -653.74310 541.18636 -586.08952 -0.00561 0.00000 0.00000 0.00000 - C 2.70134 4.43618 2.69517 0.00560 -0.02801 -0.02935 582.59195 -426.92712 -78.02813 0.00098 0.00000 0.00000 0.00000 - C 3.62634 1.77559 1.80161 -0.00259 0.00218 -0.00054 552.06745 47.80662 93.74950 0.00498 0.00000 0.00000 0.00000 - C 4.52307 2.66474 2.75353 -0.03212 0.01229 -0.05769 421.79257 -139.70627 254.12153 -0.00936 0.00000 0.00000 0.00000 - C 3.57558 -0.02607 0.03477 -0.00070 0.01324 0.00522 -417.17799 323.11005 -28.57941 0.00728 0.00000 0.00000 0.00000 - C 4.50234 0.88358 0.87302 -0.03419 -0.02024 0.02597 913.24739 -561.11828 289.70349 0.00128 0.00000 0.00000 0.00000 -16 -time= 547.000 (fs) Energy= -92.34541 (Hartree) Temperature= 439.576 (Given Temp.= 650.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04497 3.58376 3.52856 -0.00176 -0.00991 0.02973 -978.24253 438.45809 -998.64905 -0.00383 0.00000 0.00000 0.00000 - C 0.86121 4.45439 4.43562 -0.00362 0.00894 -0.01396 -151.80977 -1336.35900 417.74536 0.00206 0.00000 0.00000 0.00000 - C -0.02274 1.80260 1.76886 -0.01092 -0.00517 -0.00132 75.69099 717.54893 -211.42387 -0.00370 0.00000 0.00000 0.00000 - C 0.86288 2.70055 2.66337 -0.03017 -0.00456 -0.01875 -625.24036 134.24937 877.88098 0.00770 0.00000 0.00000 0.00000 - C 1.75743 0.04480 1.76769 -0.00681 -0.01393 0.01742 -214.18689 -784.46954 -843.81515 0.00373 0.00000 0.00000 0.00000 - C 2.63473 0.94797 2.63791 0.02355 -0.01624 -0.00324 -426.54321 337.59779 73.13857 -0.00087 0.00000 0.00000 0.00000 - C 1.71429 1.80456 3.51234 0.02931 0.00198 0.01969 689.92069 296.88512 777.19550 -0.00321 0.00000 0.00000 0.00000 - C 2.57966 2.68868 4.43421 0.04036 -0.00495 0.00595 -529.16156 330.84400 325.51749 -0.00613 0.00000 0.00000 0.00000 - C 1.82242 1.74036 -0.02035 0.00313 -0.00689 0.05481 -134.20221 227.32161 -381.75108 0.00650 0.00000 0.00000 0.00000 - C 2.70264 2.59627 0.91375 -0.00139 0.03629 -0.01870 1002.71341 -191.78186 350.41235 -0.00231 0.00000 0.00000 0.00000 - C 1.78534 3.51072 1.79686 0.03627 0.01964 -0.00995 -555.95957 696.68280 -696.75114 -0.00452 0.00000 0.00000 0.00000 - C 2.70758 4.43060 2.69313 -0.00426 -0.01468 -0.03270 624.02491 -557.75961 -203.64253 0.00211 0.00000 0.00000 0.00000 - C 3.63192 1.77617 1.80255 -0.00159 -0.00081 0.00269 558.17797 58.28868 94.35110 0.00426 0.00000 0.00000 0.00000 - C 4.52607 2.66382 2.75373 -0.03656 0.01393 -0.05847 299.94385 -92.52952 19.73687 -0.00876 0.00000 0.00000 0.00000 - C 3.57125 -0.02218 0.03469 0.00523 0.00793 0.00610 -432.91318 388.46767 -7.55001 0.00585 0.00000 0.00000 0.00000 - C 4.51031 0.87694 0.87709 -0.04101 -0.01109 0.02106 797.78746 -663.44451 407.60464 0.00112 0.00000 0.00000 0.00000 -16 -time= 548.000 (fs) Energy= -92.34337 (Hartree) Temperature= 450.977 (Given Temp.= 650.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05514 3.58787 3.51950 0.00439 -0.01559 0.04096 -1016.66759 410.64983 -905.60206 -0.00225 0.00000 0.00000 0.00000 - C 0.85950 4.44098 4.43934 -0.00640 0.02363 -0.02465 -171.76238 -1341.38624 372.28776 0.00234 0.00000 0.00000 0.00000 - C -0.02242 1.80979 1.76662 -0.00872 -0.01578 0.00453 32.29922 718.51951 -223.77319 -0.00381 0.00000 0.00000 0.00000 - C 0.85516 2.70174 2.67164 -0.02221 0.00001 -0.02825 -771.75128 119.22398 826.91012 0.00584 0.00000 0.00000 0.00000 - C 1.75493 0.03612 1.75971 -0.00752 -0.00785 0.02877 -249.54227 -868.03449 -797.55062 0.00388 0.00000 0.00000 0.00000 - C 2.63131 0.95077 2.63852 0.02455 -0.01511 -0.00980 -341.13196 279.96649 61.74905 -0.00241 0.00000 0.00000 0.00000 - C 1.72264 1.80770 3.52119 0.01916 -0.00120 0.01685 835.02464 314.50507 884.51846 -0.00302 0.00000 0.00000 0.00000 - C 2.57589 2.69188 4.43782 0.04725 -0.00657 0.00142 -376.40428 320.44007 360.76230 -0.00541 0.00000 0.00000 0.00000 - C 1.82117 1.74241 -0.02199 0.01056 -0.01733 0.05808 -125.26604 205.47452 -163.76015 0.00676 0.00000 0.00000 0.00000 - C 2.71292 2.59581 0.91658 -0.01454 0.03930 -0.02644 1028.79675 -45.58563 282.89544 -0.00247 0.00000 0.00000 0.00000 - C 1.78112 3.51873 1.78925 0.04302 0.00460 0.00319 -421.21671 801.20029 -760.76042 -0.00281 0.00000 0.00000 0.00000 - C 2.71384 4.42423 2.68966 -0.01452 0.00003 -0.03402 626.04007 -637.25032 -347.56348 0.00317 0.00000 0.00000 0.00000 - C 3.63761 1.77674 1.80363 -0.00138 -0.00379 0.00528 569.29363 56.60329 108.55976 0.00305 0.00000 0.00000 0.00000 - C 4.52763 2.66345 2.75147 -0.03905 0.01423 -0.05594 155.99410 -37.07330 -225.30128 -0.00774 0.00000 0.00000 0.00000 - C 3.56701 -0.01784 0.03487 0.01101 0.00196 0.00598 -424.63392 434.00114 17.72104 0.00404 0.00000 0.00000 0.00000 - C 4.51682 0.86963 0.88218 -0.04593 0.00004 0.01463 650.92804 -731.25417 508.90727 0.00087 0.00000 0.00000 0.00000 -16 -time= 549.000 (fs) Energy= -92.34007 (Hartree) Temperature= 443.853 (Given Temp.= 650.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06546 3.59145 3.51187 0.01089 -0.02067 0.04986 -1031.47395 358.46015 -763.32924 -0.00038 0.00000 0.00000 0.00000 - C 0.85745 4.42812 4.44215 -0.00855 0.03734 -0.03319 -204.21866 -1286.22823 280.77304 0.00219 0.00000 0.00000 0.00000 - C -0.02245 1.81654 1.76450 -0.00627 -0.02577 0.00945 -3.19756 675.60696 -212.23495 -0.00359 0.00000 0.00000 0.00000 - C 0.84626 2.70297 2.67899 -0.01252 0.00390 -0.03569 -890.31323 123.03871 735.14847 0.00386 0.00000 0.00000 0.00000 - C 1.75204 0.02683 1.75268 -0.00800 -0.00133 0.03832 -289.24871 -929.63652 -702.95690 0.00385 0.00000 0.00000 0.00000 - C 2.62882 0.95302 2.63875 0.02442 -0.01359 -0.01468 -249.06155 225.48646 22.44599 -0.00366 0.00000 0.00000 0.00000 - C 1.73207 1.81090 3.53103 0.00783 -0.00480 0.01258 943.03050 319.61192 984.17486 -0.00300 0.00000 0.00000 0.00000 - C 2.57399 2.69491 4.44160 0.05280 -0.00808 -0.00268 -190.09507 303.20783 378.42192 -0.00447 0.00000 0.00000 0.00000 - C 1.82032 1.74380 -0.02124 0.01631 -0.02561 0.05689 -84.90167 139.22127 74.76746 0.00679 0.00000 0.00000 0.00000 - C 2.72294 2.59699 0.91839 -0.02686 0.04061 -0.03222 1001.52946 117.91899 180.89097 -0.00282 0.00000 0.00000 0.00000 - C 1.77858 3.52720 1.78152 0.04791 -0.01090 0.01621 -254.17702 846.64975 -772.45418 -0.00061 0.00000 0.00000 0.00000 - C 2.71970 4.41765 2.68464 -0.02427 0.01479 -0.03294 585.61989 -658.16413 -502.06807 0.00410 0.00000 0.00000 0.00000 - C 3.64343 1.77716 1.80498 -0.00233 -0.00637 0.00669 582.26230 42.37811 134.16305 0.00154 0.00000 0.00000 0.00000 - C 4.52760 2.66366 2.74679 -0.03915 0.01281 -0.04985 -2.92188 21.35457 -467.93238 -0.00641 0.00000 0.00000 0.00000 - C 3.56309 -0.01328 0.03530 0.01621 -0.00417 0.00471 -392.19521 456.32017 43.28389 0.00197 0.00000 0.00000 0.00000 - C 4.52162 0.86208 0.88805 -0.04871 0.01226 0.00722 479.36237 -755.22603 586.90610 0.00064 0.00000 0.00000 0.00000 -16 -time= 550.000 (fs) Energy= -92.33621 (Hartree) Temperature= 424.413 (Given Temp.= 649.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07566 3.59429 3.50607 0.01738 -0.02463 0.05564 -1020.51183 283.58804 -579.69148 0.00173 0.00000 0.00000 0.00000 - C 0.85498 4.41639 4.44366 -0.00967 0.04907 -0.03880 -247.00057 -1172.85411 150.55386 0.00154 0.00000 0.00000 0.00000 - C -0.02275 1.82244 1.76270 -0.00382 -0.03446 0.01295 -29.58190 590.00645 -179.88319 -0.00310 0.00000 0.00000 0.00000 - C 0.83653 2.70440 2.68509 -0.00163 0.00650 -0.04041 -973.02253 143.47533 609.78986 0.00196 0.00000 0.00000 0.00000 - C 1.74871 0.01716 1.74702 -0.00820 0.00563 0.04513 -332.59802 -966.81397 -565.82199 0.00379 0.00000 0.00000 0.00000 - C 2.62728 0.95478 2.63836 0.02311 -0.01196 -0.01737 -154.72365 175.84859 -38.69674 -0.00467 0.00000 0.00000 0.00000 - C 1.74215 1.81400 3.54173 -0.00405 -0.00844 0.00682 1007.93330 310.15382 1070.19727 -0.00319 0.00000 0.00000 0.00000 - C 2.57425 2.69771 4.44540 0.05658 -0.00943 -0.00599 25.54154 279.38453 379.77552 -0.00332 0.00000 0.00000 0.00000 - C 1.82013 1.74416 -0.01808 0.01959 -0.03078 0.05134 -19.12782 36.14770 316.31121 0.00651 0.00000 0.00000 0.00000 - C 2.73216 2.59991 0.91890 -0.03757 0.03986 -0.03544 922.54768 292.53843 51.38192 -0.00337 0.00000 0.00000 0.00000 - C 1.77797 3.53549 1.77422 0.05047 -0.02555 0.02798 -61.25605 829.36385 -730.63805 0.00177 0.00000 0.00000 0.00000 - C 2.72473 4.41146 2.67806 -0.03264 0.02825 -0.02919 503.47620 -618.38349 -657.73491 0.00484 0.00000 0.00000 0.00000 - C 3.64936 1.77733 1.80664 -0.00473 -0.00829 0.00649 592.25465 16.90181 166.66738 -0.00007 0.00000 0.00000 0.00000 - C 4.52592 2.66442 2.73986 -0.03667 0.00956 -0.04012 -167.53352 75.84350 -693.54156 -0.00478 0.00000 0.00000 0.00000 - C 3.55971 -0.00874 0.03595 0.02051 -0.00982 0.00213 -337.25236 454.13652 64.37974 -0.00022 0.00000 0.00000 0.00000 - C 4.52453 0.85478 0.89442 -0.04909 0.02465 -0.00046 290.85486 -729.33701 636.95114 0.00057 0.00000 0.00000 0.00000 -16 -time= 551.000 (fs) Energy= -92.33259 (Hartree) Temperature= 402.404 (Given Temp.= 649.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08549 3.59619 3.50241 0.02351 -0.02685 0.05772 -982.96269 189.86102 -366.09249 0.00392 0.00000 0.00000 0.00000 - C 0.85202 4.40632 4.44358 -0.00948 0.05814 -0.04110 -296.22690 -1007.50016 -7.56865 0.00046 0.00000 0.00000 0.00000 - C -0.02322 1.82710 1.76138 -0.00155 -0.04122 0.01477 -46.58143 465.64185 -131.86425 -0.00240 0.00000 0.00000 0.00000 - C 0.82639 2.70616 2.68970 0.00995 0.00759 -0.04218 -1013.77625 175.81038 460.92742 0.00021 0.00000 0.00000 0.00000 - C 1.74493 0.00739 1.74306 -0.00786 0.01288 0.04857 -378.60854 -976.99740 -395.93573 0.00365 0.00000 0.00000 0.00000 - C 2.62665 0.95610 2.63723 0.02060 -0.01050 -0.01750 -62.79198 131.64633 -113.29332 -0.00553 0.00000 0.00000 0.00000 - C 1.75241 1.81686 3.55309 -0.01562 -0.01180 -0.00031 1026.23980 285.46721 1136.12002 -0.00348 0.00000 0.00000 0.00000 - C 2.57689 2.70020 4.44908 0.05815 -0.01053 -0.00813 264.55907 249.44056 367.67172 -0.00197 0.00000 0.00000 0.00000 - C 1.82076 1.74324 -0.01265 0.02018 -0.03245 0.04179 62.72459 -92.10036 543.15661 0.00579 0.00000 0.00000 0.00000 - C 2.74013 2.60462 0.91794 -0.04594 0.03671 -0.03562 796.85995 470.40287 -96.06997 -0.00407 0.00000 0.00000 0.00000 - C 1.77946 3.54300 1.76783 0.05020 -0.03813 0.03739 149.01449 750.84486 -638.65874 0.00412 0.00000 0.00000 0.00000 - C 2.72857 4.40625 2.67002 -0.03882 0.03939 -0.02257 383.89239 -521.22611 -803.72562 0.00532 0.00000 0.00000 0.00000 - C 3.65529 1.77716 1.80864 -0.00869 -0.00928 0.00449 593.20123 -17.41577 199.60727 -0.00160 0.00000 0.00000 0.00000 - C 4.52265 2.66560 2.73099 -0.03181 0.00471 -0.02711 -327.53707 118.65825 -886.77011 -0.00280 0.00000 0.00000 0.00000 - C 3.55709 -0.00445 0.03670 0.02368 -0.01447 -0.00193 -262.63920 428.65674 75.39706 -0.00238 0.00000 0.00000 0.00000 - C 4.52547 0.84827 0.90099 -0.04676 0.03587 -0.00762 94.63254 -651.19026 657.09878 0.00076 0.00000 0.00000 0.00000 -16 -time= 552.000 (fs) Energy= -92.32980 (Hartree) Temperature= 387.558 (Given Temp.= 649.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09468 3.59702 3.50105 0.02899 -0.02704 0.05572 -919.52864 83.69662 -136.57176 0.00592 0.00000 0.00000 0.00000 - C 0.84855 4.39832 4.44177 -0.00792 0.06393 -0.03979 -346.80137 -799.27202 -181.03312 -0.00089 0.00000 0.00000 0.00000 - C -0.02376 1.83019 1.76063 0.00047 -0.04563 0.01481 -54.73779 308.97364 -74.63185 -0.00151 0.00000 0.00000 0.00000 - C 0.81631 2.70830 2.69269 0.02174 0.00692 -0.04092 -1008.50998 214.10381 299.89566 -0.00141 0.00000 0.00000 0.00000 - C 1.74067 -0.00219 1.74100 -0.00680 0.02023 0.04816 -425.32848 -958.16894 -205.99665 0.00332 0.00000 0.00000 0.00000 - C 2.62687 0.95702 2.63532 0.01694 -0.00947 -0.01501 21.72392 92.21130 -191.22889 -0.00624 0.00000 0.00000 0.00000 - C 1.76239 1.81932 3.56485 -0.02628 -0.01456 -0.00855 997.70461 246.10919 1175.78225 -0.00377 0.00000 0.00000 0.00000 - C 2.58208 2.70234 4.45254 0.05700 -0.01138 -0.00895 518.97730 214.12701 346.56663 -0.00045 0.00000 0.00000 0.00000 - C 1.82226 1.74092 -0.00526 0.01813 -0.03058 0.02902 149.98758 -232.03774 738.55996 0.00452 0.00000 0.00000 0.00000 - C 2.74646 2.61104 0.91544 -0.05154 0.03107 -0.03255 632.41110 641.96109 -249.65408 -0.00477 0.00000 0.00000 0.00000 - C 1.78312 3.54918 1.76279 0.04656 -0.04757 0.04345 365.80225 617.49821 -504.55422 0.00621 0.00000 0.00000 0.00000 - C 2.73092 4.40251 2.66074 -0.04230 0.04735 -0.01316 234.45106 -374.30810 -928.00010 0.00553 0.00000 0.00000 0.00000 - C 3.66107 1.77658 1.81089 -0.01422 -0.00926 0.00061 578.14988 -57.11780 225.55711 -0.00292 0.00000 0.00000 0.00000 - C 4.51791 2.66703 2.72066 -0.02502 -0.00132 -0.01150 -473.22353 142.75292 -1033.15350 -0.00032 0.00000 0.00000 0.00000 - C 3.55536 -0.00062 0.03740 0.02548 -0.01766 -0.00734 -172.38603 383.25776 69.84072 -0.00441 0.00000 0.00000 0.00000 - C 4.52449 0.84303 0.90748 -0.04152 0.04478 -0.01362 -98.69189 -523.78694 648.62184 0.00119 0.00000 0.00000 0.00000 -16 -time= 553.000 (fs) Energy= -92.32801 (Hartree) Temperature= 385.913 (Given Temp.= 648.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10300 3.59675 3.50198 0.03363 -0.02482 0.04957 -831.83770 -26.99883 92.90867 0.00758 0.00000 0.00000 0.00000 - C 0.84462 4.39272 4.43821 -0.00515 0.06612 -0.03493 -393.10670 -559.93797 -355.50182 -0.00236 0.00000 0.00000 0.00000 - C -0.02431 1.83147 1.76048 0.00227 -0.04734 0.01305 -54.72911 128.42064 -15.13421 -0.00043 0.00000 0.00000 0.00000 - C 0.80676 2.71082 2.69408 0.03321 0.00451 -0.03691 -954.67751 251.31641 138.68688 -0.00293 0.00000 0.00000 0.00000 - C 1.73597 -0.01128 1.74089 -0.00465 0.02753 0.04394 -469.83285 -908.83848 -10.98741 0.00278 0.00000 0.00000 0.00000 - C 2.62781 0.95758 2.63270 0.01222 -0.00906 -0.01009 93.97135 55.83520 -261.71267 -0.00682 0.00000 0.00000 0.00000 - C 1.77163 1.82126 3.57669 -0.03524 -0.01646 -0.01729 924.49347 194.07365 1183.76034 -0.00391 0.00000 0.00000 0.00000 - C 2.58987 2.70409 4.45576 0.05297 -0.01197 -0.00847 778.62190 174.28367 321.78302 0.00112 0.00000 0.00000 0.00000 - C 1.82458 1.73723 0.00362 0.01388 -0.02562 0.01403 232.04827 -369.51272 888.39488 0.00258 0.00000 0.00000 0.00000 - C 2.75085 2.61901 0.91148 -0.05427 0.02296 -0.02630 439.12260 796.96119 -396.21756 -0.00531 0.00000 0.00000 0.00000 - C 1.78887 3.55358 1.75938 0.03922 -0.05306 0.04555 575.70899 440.32619 -340.57479 0.00790 0.00000 0.00000 0.00000 - C 2.73157 4.40062 2.65056 -0.04284 0.05162 -0.00125 65.13575 -188.84746 -1018.34391 0.00549 0.00000 0.00000 0.00000 - C 3.66647 1.77560 1.81326 -0.02101 -0.00820 -0.00489 540.01899 -98.19890 236.47736 -0.00391 0.00000 0.00000 0.00000 - C 4.51195 2.66846 2.70946 -0.01697 -0.00775 0.00576 -596.28070 142.60256 -1120.43522 0.00270 0.00000 0.00000 0.00000 - C 3.55465 0.00261 0.03781 0.02595 -0.01922 -0.01373 -71.44497 323.29799 41.43634 -0.00623 0.00000 0.00000 0.00000 - C 4.52171 0.83949 0.91363 -0.03335 0.05039 -0.01783 -277.21179 -354.78314 615.46010 0.00177 0.00000 0.00000 0.00000 -16 -time= 554.000 (fs) Energy= -92.32695 (Hartree) Temperature= 397.731 (Given Temp.= 648.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11023 3.59543 3.50503 0.03740 -0.02026 0.03943 -722.35308 -132.55847 305.40409 0.00884 0.00000 0.00000 0.00000 - C 0.84032 4.38969 4.43305 -0.00145 0.06467 -0.02686 -430.02208 -302.87826 -516.59466 -0.00380 0.00000 0.00000 0.00000 - C -0.02478 1.83081 1.76088 0.00396 -0.04613 0.00969 -47.24031 -66.01309 39.23269 0.00080 0.00000 0.00000 0.00000 - C 0.79824 2.71362 2.69397 0.04384 0.00045 -0.03058 -851.73093 280.16297 -11.53524 -0.00441 0.00000 0.00000 0.00000 - C 1.73090 -0.01956 1.74263 -0.00118 0.03437 0.03634 -507.61815 -827.99847 173.73691 0.00200 0.00000 0.00000 0.00000 - C 2.62930 0.95778 2.62955 0.00661 -0.00933 -0.00320 149.16344 19.92065 -314.46201 -0.00732 0.00000 0.00000 0.00000 - C 1.77975 1.82258 3.58825 -0.04211 -0.01712 -0.02601 811.86687 132.31981 1156.79622 -0.00380 0.00000 0.00000 0.00000 - C 2.60019 2.70539 4.45875 0.04580 -0.01243 -0.00700 1032.13758 130.70267 298.52038 0.00264 0.00000 0.00000 0.00000 - C 1.82757 1.73231 0.01344 0.00797 -0.01816 -0.00205 299.57970 -491.74576 981.94857 -0.00004 0.00000 0.00000 0.00000 - C 2.75312 2.62825 0.90626 -0.05426 0.01272 -0.01730 227.45577 924.77017 -522.51745 -0.00556 0.00000 0.00000 0.00000 - C 1.79651 3.55592 1.75776 0.02810 -0.05430 0.04362 763.40716 233.89293 -161.88173 0.00904 0.00000 0.00000 0.00000 - C 2.73044 4.40083 2.63993 -0.04043 0.05205 0.01243 -112.85657 21.48123 -1063.21475 0.00529 0.00000 0.00000 0.00000 - C 3.67119 1.77424 1.81551 -0.02862 -0.00626 -0.01131 472.44591 -136.48475 225.00836 -0.00446 0.00000 0.00000 0.00000 - C 4.50504 2.66961 2.69806 -0.00835 -0.01398 0.02353 -690.92302 115.55668 -1139.70779 0.00614 0.00000 0.00000 0.00000 - C 3.55500 0.00516 0.03767 0.02521 -0.01904 -0.02054 35.18819 254.94651 -14.88564 -0.00775 0.00000 0.00000 0.00000 - C 4.51743 0.83793 0.91927 -0.02256 0.05214 -0.02021 -428.50048 -156.07482 564.15205 0.00239 0.00000 0.00000 0.00000 -16 -time= 555.000 (fs) Energy= -92.32598 (Hartree) Temperature= 417.489 (Given Temp.= 648.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11616 3.59320 3.50987 0.04027 -0.01350 0.02590 -593.55010 -223.13606 483.95020 0.00973 0.00000 0.00000 0.00000 - C 0.83579 4.38927 4.42654 0.00269 0.05969 -0.01604 -453.36037 -42.10579 -650.55441 -0.00512 0.00000 0.00000 0.00000 - C -0.02511 1.82818 1.76169 0.00570 -0.04195 0.00509 -32.43279 -263.04197 81.66598 0.00221 0.00000 0.00000 0.00000 - C 0.79123 2.71655 2.69256 0.05318 -0.00492 -0.02256 -700.95908 293.46004 -140.95482 -0.00590 0.00000 0.00000 0.00000 - C 1.72557 -0.02672 1.74597 0.00356 0.04040 0.02615 -532.93045 -716.07438 333.96488 0.00102 0.00000 0.00000 0.00000 - C 2.63113 0.95759 2.62615 0.00034 -0.01014 0.00497 183.05317 -18.46364 -340.56323 -0.00779 0.00000 0.00000 0.00000 - C 1.78642 1.82324 3.59919 -0.04649 -0.01645 -0.03405 666.82999 65.55905 1093.44103 -0.00348 0.00000 0.00000 0.00000 - C 2.61286 2.70623 4.46156 0.03567 -0.01285 -0.00500 1266.67914 83.68832 280.97485 0.00402 0.00000 0.00000 0.00000 - C 1.83103 1.72643 0.02357 0.00112 -0.00889 -0.01804 345.20315 -587.86243 1012.65907 -0.00313 0.00000 0.00000 0.00000 - C 2.75320 2.63841 0.90009 -0.05178 0.00071 -0.00612 7.77605 1015.62792 -616.41093 -0.00541 0.00000 0.00000 0.00000 - C 1.80563 3.55606 1.75792 0.01377 -0.05130 0.03814 912.50881 14.41451 15.59115 0.00959 0.00000 0.00000 0.00000 - C 2.72756 4.40325 2.62939 -0.03541 0.04865 0.02701 -287.84932 242.01802 -1053.38865 0.00500 0.00000 0.00000 0.00000 - C 3.67490 1.77256 1.81737 -0.03641 -0.00356 -0.01802 370.70068 -168.19546 186.34632 -0.00452 0.00000 0.00000 0.00000 - C 4.49750 2.67023 2.68720 0.00019 -0.01929 0.04041 -753.81475 61.38546 -1086.14447 0.00967 0.00000 0.00000 0.00000 - C 3.55643 0.00701 0.03664 0.02354 -0.01728 -0.02697 142.92034 185.00181 -102.10931 -0.00886 0.00000 0.00000 0.00000 - C 4.51202 0.83850 0.92429 -0.00990 0.04997 -0.02113 -540.77447 57.72460 501.53232 0.00297 0.00000 0.00000 0.00000 -16 -time= 556.000 (fs) Energy= -92.32447 (Hartree) Temperature= 436.642 (Given Temp.= 647.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12064 3.59030 3.51600 0.04235 -0.00509 0.00995 -448.08968 -289.10652 613.28020 0.01034 0.00000 0.00000 0.00000 - C 0.83118 4.39136 4.41909 0.00692 0.05157 -0.00326 -460.70380 208.20702 -745.00845 -0.00624 0.00000 0.00000 0.00000 - C -0.02520 1.82367 1.76276 0.00767 -0.03496 -0.00027 -9.73344 -450.73017 106.57827 0.00379 0.00000 0.00000 0.00000 - C 0.78618 2.71940 2.69014 0.06078 -0.01140 -0.01347 -505.46281 284.97778 -241.88266 -0.00740 0.00000 0.00000 0.00000 - C 1.72017 -0.03247 1.75055 0.00943 0.04523 0.01451 -539.89061 -574.94348 458.13127 -0.00013 0.00000 0.00000 0.00000 - C 2.63305 0.95697 2.62281 -0.00632 -0.01137 0.01362 192.01622 -61.81628 -333.56520 -0.00819 0.00000 0.00000 0.00000 - C 1.79140 1.82323 3.60914 -0.04824 -0.01430 -0.04085 498.14642 -0.97663 994.91337 -0.00305 0.00000 0.00000 0.00000 - C 2.62755 2.70656 4.46427 0.02303 -0.01323 -0.00309 1469.43781 33.08761 271.54364 0.00522 0.00000 0.00000 0.00000 - C 1.83467 1.71994 0.03335 -0.00622 0.00148 -0.03284 364.13228 -649.44084 978.35527 -0.00642 0.00000 0.00000 0.00000 - C 2.75110 2.64902 0.89342 -0.04722 -0.01244 0.00619 -210.42475 1060.70612 -667.58678 -0.00483 0.00000 0.00000 0.00000 - C 1.81572 3.55405 1.75969 -0.00290 -0.04449 0.03011 1008.22937 -201.27949 177.25078 0.00959 0.00000 0.00000 0.00000 - C 2.72307 4.40783 2.61957 -0.02827 0.04177 0.04136 -449.15937 457.48866 -982.80141 0.00464 0.00000 0.00000 0.00000 - C 3.67722 1.77066 1.81855 -0.04375 -0.00026 -0.02408 232.33692 -189.96792 118.06477 -0.00418 0.00000 0.00000 0.00000 - C 4.48966 2.67005 2.67759 0.00812 -0.02324 0.05506 -784.13040 -17.28568 -960.33644 0.01298 0.00000 0.00000 0.00000 - C 3.55891 0.00821 0.03444 0.02119 -0.01424 -0.03206 248.13978 119.90641 -220.05307 -0.00949 0.00000 0.00000 0.00000 - C 4.50597 0.84122 0.92862 0.00350 0.04419 -0.02120 -604.84393 271.17340 433.11644 0.00337 0.00000 0.00000 0.00000 -16 -time= 557.000 (fs) Energy= -92.32204 (Hartree) Temperature= 447.668 (Given Temp.= 647.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12353 3.58708 3.52282 0.04370 0.00421 -0.00721 -288.26340 -322.61371 681.33492 0.01074 0.00000 0.00000 0.00000 - C 0.82667 4.39570 4.41119 0.01088 0.04079 0.01049 -451.00326 434.94192 -790.22670 -0.00712 0.00000 0.00000 0.00000 - C -0.02498 1.81750 1.76386 0.00996 -0.02547 -0.00576 22.20709 -617.18268 110.04243 0.00542 0.00000 0.00000 0.00000 - C 0.78348 2.72189 2.68705 0.06626 -0.01849 -0.00408 -270.25277 249.12727 -308.92351 -0.00888 0.00000 0.00000 0.00000 - C 1.71494 -0.03655 1.75594 0.01594 0.04839 0.00267 -522.92289 -408.09964 538.87829 -0.00132 0.00000 0.00000 0.00000 - C 2.63478 0.95585 2.61991 -0.01300 -0.01276 0.02199 173.45212 -112.21503 -290.09606 -0.00845 0.00000 0.00000 0.00000 - C 1.79455 1.82261 3.61778 -0.04726 -0.01082 -0.04602 315.56059 -61.20835 864.62783 -0.00253 0.00000 0.00000 0.00000 - C 2.64384 2.70635 4.46697 0.00847 -0.01348 -0.00177 1628.81852 -21.16671 270.08339 0.00632 0.00000 0.00000 0.00000 - C 1.83820 1.71323 0.04217 -0.01363 0.01239 -0.04565 353.24747 -670.47078 881.19980 -0.00960 0.00000 0.00000 0.00000 - C 2.74691 2.65955 0.88672 -0.04097 -0.02592 0.01841 -418.71969 1053.25612 -669.63811 -0.00389 0.00000 0.00000 0.00000 - C 1.82610 3.55007 1.76281 -0.02056 -0.03456 0.02080 1038.61843 -397.43742 311.93974 0.00912 0.00000 0.00000 0.00000 - C 2.71719 4.41436 2.61107 -0.01963 0.03176 0.05423 -587.53645 653.40559 -849.67777 0.00421 0.00000 0.00000 0.00000 - C 3.67780 1.76867 1.81877 -0.05000 0.00352 -0.02871 57.44083 -198.91166 21.47304 -0.00353 0.00000 0.00000 0.00000 - C 4.48183 2.66890 2.66991 0.01519 -0.02556 0.06618 -783.06246 -115.91338 -768.42015 0.01580 0.00000 0.00000 0.00000 - C 3.56239 0.00886 0.03080 0.01839 -0.01026 -0.03497 348.09517 65.05247 -364.63446 -0.00980 0.00000 0.00000 0.00000 - C 4.49982 0.84591 0.93224 0.01638 0.03551 -0.02113 -615.67931 469.43600 362.03733 0.00350 0.00000 0.00000 0.00000 -16 -time= 558.000 (fs) Energy= -92.31884 (Hartree) Temperature= 448.023 (Given Temp.= 647.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12469 3.58389 3.52962 0.04422 0.01346 -0.02393 -116.20156 -318.62959 680.56460 0.01096 0.00000 0.00000 0.00000 - C 0.82242 4.40197 4.40339 0.01446 0.02819 0.02410 -424.63965 626.29384 -780.01793 -0.00781 0.00000 0.00000 0.00000 - C -0.02433 1.80999 1.76476 0.01250 -0.01417 -0.01069 65.20672 -751.32249 90.62188 0.00694 0.00000 0.00000 0.00000 - C 0.78345 2.72371 2.68365 0.06934 -0.02568 0.00494 -2.10390 182.03727 -339.39456 -0.01023 0.00000 0.00000 0.00000 - C 1.71016 -0.03876 1.76168 0.02250 0.04947 -0.00799 -478.29000 -221.16473 573.65197 -0.00253 0.00000 0.00000 0.00000 - C 2.63604 0.95414 2.61782 -0.01929 -0.01405 0.02915 126.01653 -170.77802 -209.66101 -0.00841 0.00000 0.00000 0.00000 - C 1.79585 1.82152 3.62486 -0.04368 -0.00635 -0.04929 129.59057 -109.38431 707.84463 -0.00195 0.00000 0.00000 0.00000 - C 2.66119 2.70556 4.46972 -0.00696 -0.01343 -0.00156 1735.18684 -78.81887 274.45534 0.00745 0.00000 0.00000 0.00000 - C 1.84131 1.70676 0.04943 -0.02088 0.02339 -0.05580 310.96621 -646.98713 726.71721 -0.01237 0.00000 0.00000 0.00000 - C 2.74081 2.66945 0.88051 -0.03328 -0.03889 0.02934 -609.97937 989.60708 -620.74329 -0.00272 0.00000 0.00000 0.00000 - C 1.83607 3.54447 1.76694 -0.03781 -0.02229 0.01159 996.77135 -560.45867 413.46185 0.00821 0.00000 0.00000 0.00000 - C 2.71023 4.42252 2.60450 -0.01006 0.01924 0.06436 -695.94154 816.07185 -657.30888 0.00367 0.00000 0.00000 0.00000 - C 3.67629 1.76674 1.81778 -0.05474 0.00760 -0.03126 -151.32242 -192.46950 -98.73573 -0.00269 0.00000 0.00000 0.00000 - C 4.47430 2.66661 2.66469 0.02123 -0.02615 0.07279 -752.88632 -228.72020 -522.03110 0.01792 0.00000 0.00000 0.00000 - C 3.56680 0.00911 0.02552 0.01526 -0.00575 -0.03500 440.83783 24.71791 -528.02623 -0.00989 0.00000 0.00000 0.00000 - C 4.49408 0.85231 0.93513 0.02749 0.02472 -0.02146 -573.21130 640.00556 288.60123 0.00345 0.00000 0.00000 0.00000 -16 -time= 559.000 (fs) Energy= -92.31551 (Hartree) Temperature= 442.293 (Given Temp.= 646.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12403 3.58114 3.53572 0.04365 0.02151 -0.03859 65.45008 -275.69156 609.82034 0.01087 0.00000 0.00000 0.00000 - C 0.81860 4.40970 4.39626 0.01761 0.01451 0.03636 -382.46455 773.41090 -712.56314 -0.00833 0.00000 0.00000 0.00000 - C -0.02312 1.80155 1.76526 0.01503 -0.00184 -0.01438 120.84373 -844.34685 49.64231 0.00841 0.00000 0.00000 0.00000 - C 0.78636 2.72453 2.68032 0.06981 -0.03241 0.01294 290.79447 81.78283 -333.40332 -0.01129 0.00000 0.00000 0.00000 - C 1.70611 -0.03898 1.76733 0.02846 0.04819 -0.01650 -404.51318 -21.70523 565.50663 -0.00372 0.00000 0.00000 0.00000 - C 2.63654 0.95177 2.61686 -0.02471 -0.01492 0.03454 50.01384 -237.56338 -95.55772 -0.00788 0.00000 0.00000 0.00000 - C 1.79536 1.82011 3.63017 -0.03775 -0.00135 -0.05060 -49.32039 -140.90690 531.13088 -0.00146 0.00000 0.00000 0.00000 - C 2.67902 2.70417 4.47252 -0.02244 -0.01264 -0.00274 1782.70331 -138.90832 280.21583 0.00844 0.00000 0.00000 0.00000 - C 1.84367 1.70100 0.05467 -0.02792 0.03405 -0.06273 236.44656 -576.63828 523.33503 -0.01443 0.00000 0.00000 0.00000 - C 2.73303 2.67814 0.87527 -0.02436 -0.05035 0.03777 -777.77927 869.32670 -524.07953 -0.00149 0.00000 0.00000 0.00000 - C 1.84488 3.53768 1.77175 -0.05323 -0.00856 0.00355 881.11560 -679.33956 480.96077 0.00692 0.00000 0.00000 0.00000 - C 2.70254 4.43186 2.60035 -0.00013 0.00480 0.07073 -769.41117 933.76431 -414.29342 0.00298 0.00000 0.00000 0.00000 - C 3.67239 1.76505 1.81543 -0.05764 0.01173 -0.03139 -389.46464 -168.70422 -235.05411 -0.00185 0.00000 0.00000 0.00000 - C 4.46734 2.66312 2.66232 0.02620 -0.02509 0.07414 -696.65740 -349.21623 -237.38611 0.01915 0.00000 0.00000 0.00000 - C 3.57205 0.00913 0.01853 0.01183 -0.00118 -0.03163 524.79988 1.69810 -699.19282 -0.00968 0.00000 0.00000 0.00000 - C 4.48926 0.86004 0.93723 0.03571 0.01276 -0.02245 -482.55688 773.03770 210.91837 0.00336 0.00000 0.00000 0.00000 -16 -time= 560.000 (fs) Energy= -92.31299 (Hartree) Temperature= 441.302 (Given Temp.= 646.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12150 3.57916 3.54047 0.04173 0.02726 -0.04964 252.96866 -197.04402 474.59559 0.01038 0.00000 0.00000 0.00000 - C 0.81535 4.41840 4.39036 0.02062 0.00063 0.04630 -325.40654 870.08574 -590.90484 -0.00866 0.00000 0.00000 0.00000 - C -0.02122 1.79264 1.76517 0.01717 0.01056 -0.01614 189.83296 -890.25850 -8.64117 0.00978 0.00000 0.00000 0.00000 - C 0.79235 2.72402 2.67738 0.06748 -0.03810 0.01948 599.16893 -51.34522 -293.58704 -0.01193 0.00000 0.00000 0.00000 - C 1.70309 -0.03717 1.77255 0.03336 0.04433 -0.02221 -302.56716 181.29826 521.69277 -0.00478 0.00000 0.00000 0.00000 - C 2.63602 0.94866 2.61732 -0.02875 -0.01519 0.03762 -52.21311 -311.22903 46.41029 -0.00678 0.00000 0.00000 0.00000 - C 1.79324 1.81858 3.63359 -0.02974 0.00371 -0.04998 -211.22843 -152.79833 341.55708 -0.00101 0.00000 0.00000 0.00000 - C 2.69671 2.70219 4.47533 -0.03695 -0.01074 -0.00534 1768.71656 -198.45587 281.61619 0.00906 0.00000 0.00000 0.00000 - C 1.84496 1.69641 0.05749 -0.03464 0.04392 -0.06609 129.10621 -458.65393 282.10552 -0.01556 0.00000 0.00000 0.00000 - C 2.72387 2.68510 0.87139 -0.01437 -0.05932 0.04270 -916.14839 696.10130 -387.92952 -0.00043 0.00000 0.00000 0.00000 - C 1.85184 3.53022 1.77693 -0.06566 0.00580 -0.00255 696.03593 -746.17958 518.05611 0.00544 0.00000 0.00000 0.00000 - C 2.69449 4.44183 2.59902 0.00976 -0.01067 0.07262 -804.92039 996.67040 -133.76838 0.00216 0.00000 0.00000 0.00000 - C 3.66588 1.76379 1.81165 -0.05852 0.01552 -0.02893 -650.90625 -126.55752 -378.19626 -0.00119 0.00000 0.00000 0.00000 - C 4.46116 2.65841 2.66297 0.03022 -0.02247 0.06988 -617.54880 -470.96603 65.60736 0.01939 0.00000 0.00000 0.00000 - C 3.57803 0.00910 0.00988 0.00812 0.00308 -0.02473 598.60267 -2.98987 -864.44689 -0.00913 0.00000 0.00000 0.00000 - C 4.48572 0.86866 0.93849 0.04039 0.00052 -0.02399 -353.49282 862.32220 125.83319 0.00325 0.00000 0.00000 0.00000 -16 -time= 561.000 (fs) Energy= -92.31217 (Hartree) Temperature= 458.755 (Given Temp.= 646.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11709 3.57826 3.54333 0.03824 0.02994 -0.05595 441.19860 -90.55263 286.89559 0.00936 0.00000 0.00000 0.00000 - C 0.81281 4.42754 4.38613 0.02371 -0.01253 0.05301 -253.35159 913.47809 -422.19136 -0.00870 0.00000 0.00000 0.00000 - C -0.01851 1.78378 1.76440 0.01847 0.02209 -0.01554 271.23714 -886.63635 -77.05979 0.01081 0.00000 0.00000 0.00000 - C 0.80148 2.72187 2.67514 0.06235 -0.04213 0.02399 912.42860 -214.62249 -224.56619 -0.01203 0.00000 0.00000 0.00000 - C 1.70133 -0.03339 1.77707 0.03681 0.03788 -0.02479 -175.57237 377.54459 452.24415 -0.00558 0.00000 0.00000 0.00000 - C 2.63426 0.94476 2.61940 -0.03097 -0.01450 0.03811 -176.31904 -389.64356 207.98951 -0.00517 0.00000 0.00000 0.00000 - C 1.78978 1.81714 3.63505 -0.02005 0.00827 -0.04765 -346.90896 -143.88254 146.25854 -0.00049 0.00000 0.00000 0.00000 - C 2.71365 2.69966 4.47806 -0.04980 -0.00732 -0.00925 1694.49880 -252.79936 272.35803 0.00921 0.00000 0.00000 0.00000 - C 1.84485 1.69347 0.05765 -0.04099 0.05259 -0.06563 -11.51514 -293.85245 15.86602 -0.01558 0.00000 0.00000 0.00000 - C 2.71367 2.68988 0.86914 -0.00365 -0.06490 0.04363 -1019.57244 477.79647 -225.03829 0.00034 0.00000 0.00000 0.00000 - C 1.85635 3.52266 1.78225 -0.07418 0.01997 -0.00655 450.54162 -755.98767 531.60643 0.00389 0.00000 0.00000 0.00000 - C 2.68648 4.45181 2.60069 0.01921 -0.02618 0.06965 -801.06152 998.13436 167.49162 0.00123 0.00000 0.00000 0.00000 - C 3.65659 1.76312 1.80647 -0.05720 0.01841 -0.02401 -928.75810 -66.48773 -517.89272 -0.00080 0.00000 0.00000 0.00000 - C 4.45598 2.65253 2.66662 0.03318 -0.01847 0.06006 -518.43132 -587.57636 364.56179 0.01865 0.00000 0.00000 0.00000 - C 3.58464 0.00920 -0.00021 0.00405 0.00670 -0.01441 660.70199 10.22218 -1008.96595 -0.00832 0.00000 0.00000 0.00000 - C 4.48373 0.87771 0.93880 0.04112 -0.01113 -0.02577 -199.11626 904.86542 30.44261 0.00317 0.00000 0.00000 0.00000 -16 -time= 562.000 (fs) Energy= -92.31355 (Hartree) Temperature= 506.513 (Given Temp.= 645.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11085 3.57858 3.54397 0.03317 0.02901 -0.05686 623.86047 32.23533 63.97903 0.00775 0.00000 0.00000 0.00000 - C 0.81116 4.43658 4.38396 0.02699 -0.02434 0.05588 -165.06860 904.05609 -217.55208 -0.00834 0.00000 0.00000 0.00000 - C -0.01489 1.77543 1.76294 0.01852 0.03192 -0.01230 362.19912 -834.78260 -146.18849 0.01123 0.00000 0.00000 0.00000 - C 0.81367 2.71785 2.67381 0.05428 -0.04385 0.02633 1219.46397 -402.75020 -133.36908 -0.01153 0.00000 0.00000 0.00000 - C 1.70105 -0.02783 1.78076 0.03869 0.02905 -0.02451 -28.18928 556.12931 369.01533 -0.00598 0.00000 0.00000 0.00000 - C 2.63110 0.94007 2.62320 -0.03108 -0.01269 0.03586 -315.83975 -469.14031 379.43684 -0.00322 0.00000 0.00000 0.00000 - C 1.78529 1.81599 3.63457 -0.00904 0.01183 -0.04373 -448.30477 -115.34681 -48.22111 0.00023 0.00000 0.00000 0.00000 - C 2.72929 2.69671 4.48052 -0.06026 -0.00228 -0.01410 1563.94345 -295.42461 246.40963 0.00879 0.00000 0.00000 0.00000 - C 1.84299 1.69262 0.05504 -0.04666 0.05938 -0.06117 -185.63184 -84.85755 -260.85753 -0.01451 0.00000 0.00000 0.00000 - C 2.70284 2.69214 0.86863 0.00718 -0.06648 0.04060 -1083.40336 226.07872 -50.73426 0.00081 0.00000 0.00000 0.00000 - C 1.85793 3.51559 1.78754 -0.07828 0.03308 -0.00872 157.86066 -706.94714 529.35873 0.00236 0.00000 0.00000 0.00000 - C 2.67890 4.46116 2.60539 0.02793 -0.04065 0.06192 -757.78373 934.97480 470.49522 0.00022 0.00000 0.00000 0.00000 - C 3.64445 1.76321 1.80003 -0.05362 0.01976 -0.01701 -1214.95135 8.62159 -643.76755 -0.00058 0.00000 0.00000 0.00000 - C 4.45195 2.64560 2.67298 0.03496 -0.01320 0.04510 -402.62247 -693.24908 636.34385 0.01698 0.00000 0.00000 0.00000 - C 3.59173 0.00959 -0.01138 -0.00028 0.00938 -0.00109 709.05829 39.41146 -1117.46981 -0.00729 0.00000 0.00000 0.00000 - C 4.48339 0.88672 0.93803 0.03782 -0.02133 -0.02717 -34.59082 900.99099 -76.87872 0.00310 0.00000 0.00000 0.00000 -16 -time= 563.000 (fs) Energy= -92.31700 (Hartree) Temperature= 590.283 (Given Temp.= 645.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10291 3.58015 3.54224 0.02700 0.02446 -0.05244 794.21116 156.97481 -173.44769 0.00557 0.00000 0.00000 0.00000 - C 0.81057 4.44503 4.38405 0.03052 -0.03413 0.05471 -58.80198 844.83716 8.85327 -0.00754 0.00000 0.00000 0.00000 - C -0.01031 1.76804 1.76089 0.01707 0.03936 -0.00654 457.94379 -739.38668 -205.02443 0.01098 0.00000 0.00000 0.00000 - C 0.82875 2.71177 2.67352 0.04335 -0.04289 0.02622 1507.84032 -607.39918 -28.02858 -0.01047 0.00000 0.00000 0.00000 - C 1.70239 -0.02077 1.78359 0.03900 0.01823 -0.02185 134.17209 706.24192 283.22536 -0.00593 0.00000 0.00000 0.00000 - C 2.62647 0.93462 2.62870 -0.02888 -0.00961 0.03092 -462.68573 -545.05799 549.75490 -0.00124 0.00000 0.00000 0.00000 - C 1.78021 1.81529 3.63222 0.00291 0.01392 -0.03828 -508.22138 -70.43110 -235.43653 0.00122 0.00000 0.00000 0.00000 - C 2.74313 2.69352 4.48251 -0.06799 0.00425 -0.01939 1383.90006 -318.90950 198.80046 0.00775 0.00000 0.00000 0.00000 - C 1.83907 1.69425 0.04972 -0.05100 0.06356 -0.05272 -392.19126 162.85133 -532.11813 -0.01241 0.00000 0.00000 0.00000 - C 2.69179 2.69170 0.86982 0.01723 -0.06367 0.03403 -1105.15867 -44.14482 118.98732 0.00097 0.00000 0.00000 0.00000 - C 1.85626 3.50958 1.79272 -0.07750 0.04415 -0.00963 -166.06185 -600.48486 518.15218 0.00096 0.00000 0.00000 0.00000 - C 2.67214 4.46924 2.61295 0.03548 -0.05295 0.05004 -676.06218 808.16986 755.52279 -0.00083 0.00000 0.00000 0.00000 - C 3.62944 1.76414 1.79257 -0.04759 0.01900 -0.00833 -1500.48137 93.06840 -746.46383 -0.00040 0.00000 0.00000 0.00000 - C 4.44921 2.63778 2.68156 0.03509 -0.00667 0.02587 -274.03935 -782.07517 858.13846 0.01455 0.00000 0.00000 0.00000 - C 3.59915 0.01041 -0.02314 -0.00460 0.01090 0.01426 741.85959 81.39430 -1175.54445 -0.00610 0.00000 0.00000 0.00000 - C 4.48462 0.89526 0.93607 0.03075 -0.02946 -0.02769 123.77677 854.35154 -195.37110 0.00293 0.00000 0.00000 0.00000 -16 -time= 564.000 (fs) Energy= -92.32174 (Hartree) Temperature= 707.064 (Given Temp.= 645.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09344 3.58284 3.53820 0.02023 0.01663 -0.04309 946.73331 268.53723 -403.68215 0.00297 0.00000 0.00000 0.00000 - C 0.81125 4.45244 4.38646 0.03393 -0.04143 0.04953 67.35041 741.58256 241.15541 -0.00637 0.00000 0.00000 0.00000 - C -0.00479 1.76196 1.75847 0.01418 0.04396 0.00129 552.16146 -608.05854 -242.42556 0.01017 0.00000 0.00000 0.00000 - C 0.84639 2.70359 2.67434 0.02959 -0.03870 0.02357 1764.07465 -818.00036 81.86966 -0.00914 0.00000 0.00000 0.00000 - C 1.70545 -0.01259 1.78564 0.03779 0.00598 -0.01759 305.57697 818.00782 204.60888 -0.00552 0.00000 0.00000 0.00000 - C 2.62040 0.92850 2.63577 -0.02439 -0.00510 0.02345 -607.56855 -611.69047 707.49463 0.00053 0.00000 0.00000 0.00000 - C 1.77500 1.81514 3.62813 0.01534 0.01411 -0.03142 -520.67898 -14.47206 -408.69399 0.00250 0.00000 0.00000 0.00000 - C 2.75476 2.69036 4.48378 -0.07281 0.01192 -0.02448 1162.67041 -315.90622 126.51220 0.00622 0.00000 0.00000 0.00000 - C 1.83280 1.69865 0.04191 -0.05315 0.06423 -0.04043 -627.33766 440.27737 -780.85340 -0.00954 0.00000 0.00000 0.00000 - C 2.68093 2.68854 0.87251 0.02526 -0.05632 0.02492 -1085.85373 -315.46245 269.03940 0.00078 0.00000 0.00000 0.00000 - C 1.85124 3.50516 1.79775 -0.07174 0.05235 -0.00999 -502.47435 -442.15176 502.63653 0.00003 0.00000 0.00000 0.00000 - C 2.66656 4.47547 2.62299 0.04131 -0.06199 0.03492 -558.71712 623.41949 1004.15703 -0.00194 0.00000 0.00000 0.00000 - C 3.61169 1.76593 1.78439 -0.03906 0.01555 0.00146 -1774.77152 178.42520 -817.61229 -0.00016 0.00000 0.00000 0.00000 - C 4.44782 2.62930 2.69166 0.03301 0.00125 0.00352 -138.92509 -847.71860 1009.40393 0.01170 0.00000 0.00000 0.00000 - C 3.60673 0.01173 -0.03486 -0.00864 0.01105 0.03065 758.01101 131.88448 -1171.77572 -0.00474 0.00000 0.00000 0.00000 - C 4.48722 0.90298 0.93286 0.02024 -0.03501 -0.02690 259.74880 771.32632 -321.83456 0.00251 0.00000 0.00000 0.00000 -16 -time= 565.000 (fs) Energy= -92.32643 (Hartree) Temperature= 844.408 (Given Temp.= 644.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08267 3.58636 3.53215 0.01358 0.00625 -0.02978 1077.58599 352.23113 -605.37937 0.00012 0.00000 0.00000 0.00000 - C 0.81339 4.45846 4.39108 0.03674 -0.04576 0.04087 213.94422 602.22690 462.58180 -0.00483 0.00000 0.00000 0.00000 - C 0.00160 1.75745 1.75598 0.01000 0.04555 0.01038 638.43125 -450.75837 -248.46087 0.00896 0.00000 0.00000 0.00000 - C 0.86613 2.69338 2.67620 0.01321 -0.03118 0.01845 1973.87710 -1020.76430 185.75876 -0.00771 0.00000 0.00000 0.00000 - C 1.71025 -0.00376 1.78704 0.03519 -0.00712 -0.01259 479.97628 883.05335 140.13808 -0.00498 0.00000 0.00000 0.00000 - C 2.61299 0.92188 2.64418 -0.01784 0.00076 0.01395 -740.33521 -662.31105 840.94727 0.00202 0.00000 0.00000 0.00000 - C 1.77019 1.81559 3.62252 0.02780 0.01211 -0.02295 -481.06120 44.98274 -561.20695 0.00403 0.00000 0.00000 0.00000 - C 2.76386 2.68756 4.48407 -0.07456 0.02009 -0.02880 910.01655 -280.22179 29.11868 0.00434 0.00000 0.00000 0.00000 - C 1.82397 1.70599 0.03201 -0.05183 0.06044 -0.02475 -882.80760 733.78972 -989.43045 -0.00637 0.00000 0.00000 0.00000 - C 2.67062 2.68286 0.87639 0.03022 -0.04445 0.01416 -1031.37368 -568.68280 387.61764 0.00040 0.00000 0.00000 0.00000 - C 1.84293 3.50275 1.80260 -0.06098 0.05693 -0.01048 -830.63601 -241.35151 484.65505 -0.00036 0.00000 0.00000 0.00000 - C 2.66245 4.47939 2.63500 0.04469 -0.06680 0.01792 -410.96582 391.32968 1200.41301 -0.00305 0.00000 0.00000 0.00000 - C 3.59144 1.76846 1.77589 -0.02803 0.00939 0.01175 -2025.72762 253.23980 -850.55818 -0.00000 0.00000 0.00000 0.00000 - C 4.44776 2.62047 2.70239 0.02811 0.01076 -0.02055 -6.12686 -882.75968 1072.99563 0.00894 0.00000 0.00000 0.00000 - C 3.61431 0.01358 -0.04584 -0.01204 0.00959 0.04665 757.55908 185.41414 -1098.15583 -0.00333 0.00000 0.00000 0.00000 - C 4.49080 0.90958 0.92835 0.00718 -0.03762 -0.02458 357.64354 660.58206 -451.03426 0.00181 0.00000 0.00000 0.00000 -16 -time= 566.000 (fs) Energy= -92.32947 (Hartree) Temperature= 982.138 (Given Temp.= 644.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07081 3.59031 3.52455 0.00762 -0.00582 -0.01381 1185.42470 395.54892 -759.81829 -0.00289 0.00000 0.00000 0.00000 - C 0.81718 4.46284 4.39766 0.03820 -0.04686 0.02953 379.11790 437.23672 657.43761 -0.00295 0.00000 0.00000 0.00000 - C 0.00870 1.75466 1.75382 0.00493 0.04410 0.01980 710.45191 -278.92967 -216.13590 0.00739 0.00000 0.00000 0.00000 - C 0.88735 2.68138 2.67893 -0.00544 -0.02029 0.01113 2122.39860 -1200.52488 272.70385 -0.00616 0.00000 0.00000 0.00000 - C 1.71676 0.00519 1.78798 0.03131 -0.02041 -0.00772 651.14590 894.79613 93.54418 -0.00443 0.00000 0.00000 0.00000 - C 2.60448 0.91498 2.65358 -0.00949 0.00768 0.00298 -851.09252 -689.99867 939.68623 0.00296 0.00000 0.00000 0.00000 - C 1.76633 1.81658 3.61567 0.03965 0.00781 -0.01285 -386.47084 98.62030 -684.66305 0.00576 0.00000 0.00000 0.00000 - C 2.77023 2.68547 4.48315 -0.07318 0.02792 -0.03172 636.95581 -208.12843 -91.31611 0.00222 0.00000 0.00000 0.00000 - C 1.81253 1.71624 0.02061 -0.04580 0.05123 -0.00621 -1144.13265 1024.40347 -1140.68401 -0.00330 0.00000 0.00000 0.00000 - C 2.66109 2.67502 0.88105 0.03127 -0.02851 0.00257 -952.45807 -783.32174 465.88712 0.00011 0.00000 0.00000 0.00000 - C 1.83165 3.50263 1.80723 -0.04571 0.05737 -0.01147 -1128.21039 -11.50696 463.22148 -0.00036 0.00000 0.00000 0.00000 - C 2.66003 4.48066 2.64832 0.04503 -0.06667 0.00046 -241.57128 127.34191 1332.88290 -0.00404 0.00000 0.00000 0.00000 - C 3.56903 1.77151 1.76748 -0.01489 0.00069 0.02191 -2240.15283 305.17937 -840.82751 0.00007 0.00000 0.00000 0.00000 - C 4.44888 2.61169 2.71275 0.01992 0.02211 -0.04488 112.15423 -878.52076 1036.66852 0.00676 0.00000 0.00000 0.00000 - C 3.62173 0.01593 -0.05536 -0.01453 0.00647 0.06090 741.92292 235.02839 -952.36002 -0.00209 0.00000 0.00000 0.00000 - C 4.49484 0.91491 0.92258 -0.00742 -0.03742 -0.02077 404.51662 532.77591 -576.22701 0.00095 0.00000 0.00000 0.00000 -16 -time= 567.000 (fs) Energy= -92.32930 (Hartree) Temperature= 1096.002 (Given Temp.= 644.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05810 3.59421 3.51602 0.00275 -0.01848 0.00343 1271.20653 389.09135 -852.76714 -0.00601 0.00000 0.00000 0.00000 - C 0.82275 4.46543 4.40578 0.03772 -0.04456 0.01657 557.49375 259.13869 812.25448 -0.00080 0.00000 0.00000 0.00000 - C 0.01633 1.75361 1.75240 -0.00050 0.03985 0.02834 763.25058 -104.97511 -142.21866 0.00550 0.00000 0.00000 0.00000 - C 0.90931 2.66797 2.68225 -0.02588 -0.00638 0.00195 2195.58649 -1340.76841 332.20467 -0.00474 0.00000 0.00000 0.00000 - C 1.72489 0.01368 1.78863 0.02618 -0.03323 -0.00375 812.79686 849.36549 65.18248 -0.00387 0.00000 0.00000 0.00000 - C 2.59518 0.90809 2.66353 0.00031 0.01512 -0.00858 -930.34801 -688.76865 995.07988 0.00336 0.00000 0.00000 0.00000 - C 1.76396 1.81794 3.60797 0.05026 0.00135 -0.00125 -236.79906 136.30514 -770.10349 0.00789 0.00000 0.00000 0.00000 - C 2.77379 2.68448 4.48086 -0.06858 0.03456 -0.03275 356.11145 -99.37411 -229.54625 -0.00027 0.00000 0.00000 0.00000 - C 1.79863 1.72911 0.00842 -0.03400 0.03605 0.01441 -1390.26701 1287.80616 -1218.79030 -0.00054 0.00000 0.00000 0.00000 - C 2.65245 2.66563 0.88603 0.02819 -0.00908 -0.00926 -863.96836 -939.38057 497.99330 0.00029 0.00000 0.00000 0.00000 - C 1.81792 3.50494 1.81159 -0.02674 0.05350 -0.01300 -1373.21063 230.71795 435.81929 0.00019 0.00000 0.00000 0.00000 - C 2.65940 4.47917 2.66228 0.04187 -0.06122 -0.01617 -62.55623 -148.62067 1395.52108 -0.00501 0.00000 0.00000 0.00000 - C 3.54498 1.77473 1.75961 -0.00003 -0.00986 0.03139 -2405.41772 322.14386 -786.41353 0.00001 0.00000 0.00000 0.00000 - C 4.45089 2.60344 2.72169 0.00843 0.03525 -0.06793 201.10870 -824.86031 894.11217 0.00516 0.00000 0.00000 0.00000 - C 3.62886 0.01866 -0.06274 -0.01614 0.00165 0.07218 713.85928 273.24207 -738.11366 -0.00102 0.00000 0.00000 0.00000 - C 4.49875 0.91890 0.91568 -0.02231 -0.03467 -0.01555 391.15338 398.93713 -690.21431 -0.00014 0.00000 0.00000 0.00000 -16 -time= 568.000 (fs) Energy= -92.32489 (Hartree) Temperature= 1163.191 (Given Temp.= 643.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04473 3.59748 3.50727 -0.00110 -0.03062 0.02046 1337.51552 327.93816 -875.22940 -0.00948 0.00000 0.00000 0.00000 - C 0.83016 4.46625 4.41496 0.03471 -0.03914 0.00316 740.61078 82.19584 917.44959 0.00159 0.00000 0.00000 0.00000 - C 0.02427 1.75420 1.75211 -0.00586 0.03310 0.03506 793.83864 58.83103 -28.65745 0.00365 0.00000 0.00000 0.00000 - C 0.93112 2.65371 2.68580 -0.04717 0.00999 -0.00858 2181.04836 -1425.78672 354.84397 -0.00369 0.00000 0.00000 0.00000 - C 1.73447 0.02114 1.78915 0.01985 -0.04485 -0.00114 958.21762 745.84104 52.14386 -0.00341 0.00000 0.00000 0.00000 - C 2.58548 0.90154 2.67355 0.01133 0.02214 -0.01963 -969.78613 -654.69685 1001.94242 0.00354 0.00000 0.00000 0.00000 - C 1.76361 1.81942 3.59988 0.05876 -0.00670 0.01160 -35.17494 147.94352 -808.78869 0.01042 0.00000 0.00000 0.00000 - C 2.77460 2.68490 4.47708 -0.06090 0.03910 -0.03148 81.43852 42.32718 -377.84322 -0.00318 0.00000 0.00000 0.00000 - C 1.78268 1.74407 -0.00369 -0.01640 0.01543 0.03591 -1594.54909 1495.95818 -1210.74062 0.00181 0.00000 0.00000 0.00000 - C 2.64462 2.65545 0.89083 0.02140 0.01274 -0.02087 -782.72284 -1018.39939 480.44059 0.00156 0.00000 0.00000 0.00000 - C 1.80246 3.50961 1.81559 -0.00529 0.04565 -0.01493 -1546.06949 466.76066 399.79547 0.00120 0.00000 0.00000 0.00000 - C 2.66052 4.47504 2.67616 0.03536 -0.05069 -0.03090 111.19284 -413.61047 1387.68003 -0.00601 0.00000 0.00000 0.00000 - C 3.51988 1.77768 1.75273 0.01585 -0.02121 0.03979 -2510.22327 294.50550 -687.89454 -0.00075 0.00000 0.00000 0.00000 - C 4.45334 2.59632 2.72815 -0.00601 0.04966 -0.08844 245.01389 -711.67612 645.91460 0.00434 0.00000 0.00000 0.00000 - C 3.63563 0.02158 -0.06739 -0.01707 -0.00443 0.07946 676.20434 292.07267 -465.21371 -0.00016 0.00000 0.00000 0.00000 - C 4.50189 0.92160 0.90782 -0.03627 -0.02995 -0.00914 313.44525 269.79577 -785.84289 -0.00144 0.00000 0.00000 0.00000 -16 -time= 569.000 (fs) Energy= -92.31626 (Hartree) Temperature= 1170.285 (Given Temp.= 643.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03085 3.59961 3.49902 -0.00418 -0.04126 0.03594 1387.22654 212.09053 -824.78244 -0.01343 0.00000 0.00000 0.00000 - C 0.83933 4.46545 4.42464 0.02901 -0.03100 -0.00949 917.03011 -79.63276 968.18246 0.00393 0.00000 0.00000 0.00000 - C 0.03228 1.75621 1.75329 -0.01086 0.02454 0.03911 801.25642 200.84788 117.99015 0.00221 0.00000 0.00000 0.00000 - C 0.95183 2.63929 2.68913 -0.06771 0.02769 -0.01959 2070.87968 -1441.97721 333.05829 -0.00267 0.00000 0.00000 0.00000 - C 1.74528 0.02701 1.78964 0.01238 -0.05445 -0.00016 1080.80257 587.05953 49.39547 -0.00302 0.00000 0.00000 0.00000 - C 2.57586 0.89566 2.68315 0.02332 0.02761 -0.02909 -961.96152 -588.12049 959.98780 0.00377 0.00000 0.00000 0.00000 - C 1.76572 1.82068 3.59195 0.06414 -0.01542 0.02468 210.98085 125.65060 -792.99565 0.01293 0.00000 0.00000 0.00000 - C 2.77288 2.68699 4.47182 -0.05028 0.04093 -0.02767 -172.50174 208.96248 -526.16940 -0.00638 0.00000 0.00000 0.00000 - C 1.76539 1.76029 -0.01478 0.00584 -0.00892 0.05659 -1729.25118 1622.15349 -1108.81899 0.00389 0.00000 0.00000 0.00000 - C 2.63738 2.64538 0.89495 0.01208 0.03521 -0.03173 -724.73022 -1006.34953 411.96040 0.00361 0.00000 0.00000 0.00000 - C 1.78614 3.51639 1.81912 0.01698 0.03459 -0.01701 -1631.89880 678.38160 353.04679 0.00234 0.00000 0.00000 0.00000 - C 2.66316 4.46859 2.68930 0.02624 -0.03602 -0.04291 264.61083 -644.43823 1313.94598 -0.00699 0.00000 0.00000 0.00000 - C 3.49442 1.77985 1.74725 0.03155 -0.03201 0.04641 -2546.26861 216.99656 -548.22818 -0.00246 0.00000 0.00000 0.00000 - C 4.45564 2.59101 2.73114 -0.02199 0.06419 -0.10495 229.38026 -531.32312 299.08845 0.00460 0.00000 0.00000 0.00000 - C 3.64194 0.02444 -0.06889 -0.01771 -0.01127 0.08195 631.51664 285.27201 -149.05609 0.00042 0.00000 0.00000 0.00000 - C 4.50362 0.92314 0.89926 -0.04800 -0.02392 -0.00174 172.92814 154.42666 -856.60504 -0.00273 0.00000 0.00000 0.00000 -16 -time= 570.000 (fs) Energy= -92.30485 (Hartree) Temperature= 1121.727 (Given Temp.= 643.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01663 3.60007 3.49197 -0.00700 -0.04951 0.04889 1422.65978 46.23805 -705.07374 -0.01756 0.00000 0.00000 0.00000 - C 0.85007 4.46332 4.43429 0.02091 -0.02120 -0.02030 1074.25154 -213.45438 965.27412 0.00608 0.00000 0.00000 0.00000 - C 0.04014 1.75932 1.75617 -0.01538 0.01477 0.04009 786.05108 311.82857 287.21340 0.00117 0.00000 0.00000 0.00000 - C 0.97048 2.62549 2.69176 -0.08557 0.04516 -0.02981 1864.81732 -1380.75344 263.18337 -0.00146 0.00000 0.00000 0.00000 - C 1.75702 0.03081 1.79015 0.00376 -0.06127 -0.00090 1174.22579 380.02949 50.53909 -0.00272 0.00000 0.00000 0.00000 - C 2.56685 0.89072 2.69189 0.03623 0.03059 -0.03618 -900.84175 -494.47564 874.15293 0.00416 0.00000 0.00000 0.00000 - C 1.77061 1.82133 3.58476 0.06520 -0.02343 0.03680 489.15689 65.34771 -719.50511 0.01501 0.00000 0.00000 0.00000 - C 2.76896 2.69089 4.46519 -0.03709 0.03943 -0.02121 -391.19467 389.31694 -663.06854 -0.00954 0.00000 0.00000 0.00000 - C 1.74768 1.77676 -0.02391 0.03017 -0.03425 0.07427 -1771.22521 1646.68897 -912.98896 0.00564 0.00000 0.00000 0.00000 - C 2.63036 2.63641 0.89789 0.00193 0.05635 -0.04093 -701.86330 -896.72425 293.97552 0.00605 0.00000 0.00000 0.00000 - C 1.76991 3.52489 1.82206 0.03828 0.02160 -0.01909 -1623.20606 850.04043 294.83352 0.00336 0.00000 0.00000 0.00000 - C 2.66701 4.46038 2.70113 0.01577 -0.01871 -0.05162 385.15058 -821.09470 1183.48528 -0.00771 0.00000 0.00000 0.00000 - C 3.46930 1.78075 1.74351 0.04603 -0.04069 0.05050 -2511.26159 90.30057 -373.79026 -0.00472 0.00000 0.00000 0.00000 - C 4.45709 2.58820 2.72983 -0.03748 0.07674 -0.11586 145.30613 -281.34862 -131.77229 0.00555 0.00000 0.00000 0.00000 - C 3.64775 0.02692 -0.06698 -0.01876 -0.01790 0.07904 580.90132 248.61776 190.45886 0.00080 0.00000 0.00000 0.00000 - C 4.50339 0.92374 0.89029 -0.05647 -0.01714 0.00664 -22.92786 59.44256 -896.91719 -0.00411 0.00000 0.00000 0.00000 -16 -time= 571.000 (fs) Energy= -92.29324 (Hartree) Temperature= 1042.238 (Given Temp.= 642.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00218 3.59846 3.48672 -0.01008 -0.05486 0.05864 1444.40913 -160.62538 -524.83776 -0.02126 0.00000 0.00000 0.00000 - C 0.86208 4.46021 4.44344 0.01126 -0.01084 -0.02844 1200.89998 -310.55624 914.57693 0.00798 0.00000 0.00000 0.00000 - C 0.04764 1.76317 1.76083 -0.01941 0.00463 0.03782 749.56713 385.11679 466.24879 0.00044 0.00000 0.00000 0.00000 - C 0.98620 2.61308 2.69323 -0.09903 0.06043 -0.03757 1571.83659 -1240.66240 147.13203 0.00011 0.00000 0.00000 0.00000 - C 1.76934 0.03217 1.79063 -0.00602 -0.06457 -0.00327 1232.31769 135.72973 48.49431 -0.00243 0.00000 0.00000 0.00000 - C 2.55904 0.88688 2.69942 0.04992 0.03029 -0.04048 -781.02061 -383.69537 753.35998 0.00487 0.00000 0.00000 0.00000 - C 1.77842 1.82102 3.57885 0.06097 -0.02917 0.04631 781.10090 -31.05212 -590.69125 0.01617 0.00000 0.00000 0.00000 - C 2.76335 2.69658 4.45742 -0.02192 0.03441 -0.01223 -561.58464 569.20672 -776.36256 -0.01241 0.00000 0.00000 0.00000 - C 1.73059 1.79238 -0.03024 0.05294 -0.05698 0.08622 -1708.32872 1561.83108 -633.41809 0.00697 0.00000 0.00000 0.00000 - C 2.62317 2.62949 0.89922 -0.00702 0.07411 -0.04737 -719.22789 -692.03836 132.21352 0.00872 0.00000 0.00000 0.00000 - C 1.75470 3.53460 1.82432 0.05673 0.00819 -0.02120 -1520.81930 971.49357 225.04991 0.00406 0.00000 0.00000 0.00000 - C 2.67167 4.45109 2.71122 0.00534 -0.00057 -0.05677 465.29729 -929.64961 1008.83172 -0.00801 0.00000 0.00000 0.00000 - C 3.44522 1.77997 1.74177 0.05830 -0.04560 0.05119 -2408.32356 -77.85198 -174.82641 -0.00741 0.00000 0.00000 0.00000 - C 4.45702 2.58851 2.72358 -0.04969 0.08470 -0.11944 -7.34874 31.35459 -624.28763 0.00633 0.00000 0.00000 0.00000 - C 3.65298 0.02874 -0.06168 -0.02082 -0.02354 0.07050 522.79211 182.09175 529.94627 0.00127 0.00000 0.00000 0.00000 - C 4.50077 0.92363 0.88127 -0.06088 -0.01028 0.01604 -261.56736 -10.69277 -901.42976 -0.00541 0.00000 0.00000 0.00000 -16 -time= 572.000 (fs) Energy= -92.28433 (Hartree) Temperature= 970.446 (Given Temp.= 642.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01233 3.59449 3.48376 -0.01387 -0.05708 0.06502 1451.26846 -396.91473 -296.18370 -0.02399 0.00000 0.00000 0.00000 - C 0.87497 4.45654 4.45170 0.00111 -0.00121 -0.03346 1289.14305 -366.84942 826.28668 0.00945 0.00000 0.00000 0.00000 - C 0.05457 1.76735 1.76724 -0.02304 -0.00515 0.03261 693.40154 417.66355 641.25656 0.00006 0.00000 0.00000 0.00000 - C 0.99828 2.60279 2.69317 -0.10656 0.07197 -0.04119 1208.98182 -1029.03490 -5.83007 0.00187 0.00000 0.00000 0.00000 - C 1.78183 0.03086 1.79100 -0.01679 -0.06371 -0.00685 1248.97045 -131.25600 36.42870 -0.00200 0.00000 0.00000 0.00000 - C 2.55306 0.88419 2.70551 0.06404 0.02630 -0.04203 -597.94593 -269.53452 608.91445 0.00585 0.00000 0.00000 0.00000 - C 1.78906 1.81947 3.57469 0.05069 -0.03139 0.05176 1064.04677 -154.86603 -416.13977 0.01614 0.00000 0.00000 0.00000 - C 2.75662 2.70391 4.44888 -0.00566 0.02592 -0.00106 -673.12026 733.27218 -854.33795 -0.01486 0.00000 0.00000 0.00000 - C 1.71515 1.80614 -0.03317 0.07035 -0.07393 0.08984 -1544.25114 1375.53385 -292.47408 0.00803 0.00000 0.00000 0.00000 - C 2.61543 2.62545 0.89859 -0.01293 0.08655 -0.04995 -773.49597 -404.16212 -62.46415 0.01113 0.00000 0.00000 0.00000 - C 1.74136 3.54500 1.82575 0.07102 -0.00413 -0.02348 -1334.42078 1039.07493 143.60253 0.00445 0.00000 0.00000 0.00000 - C 2.67670 4.44145 2.71926 -0.00371 0.01675 -0.05812 503.51111 -963.93289 804.60955 -0.00816 0.00000 0.00000 0.00000 - C 3.42276 1.77725 1.74211 0.06750 -0.04542 0.04782 -2245.65712 -272.36608 34.47321 -0.01027 0.00000 0.00000 0.00000 - C 4.45485 2.59239 2.71210 -0.05607 0.08554 -0.11390 -216.71850 388.52934 -1147.88615 0.00635 0.00000 0.00000 0.00000 - C 3.65751 0.02964 -0.05324 -0.02447 -0.02724 0.05638 452.96925 89.22337 844.54199 0.00227 0.00000 0.00000 0.00000 - C 4.49551 0.92309 0.87263 -0.06081 -0.00376 0.02638 -526.68275 -54.38054 -864.79780 -0.00632 0.00000 0.00000 0.00000 -16 -time= 573.000 (fs) Energy= -92.27997 (Hartree) Temperature= 942.637 (Given Temp.= 642.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02673 3.58800 3.48344 -0.01862 -0.05613 0.06818 1440.09170 -649.70010 -32.56647 -0.02536 0.00000 0.00000 0.00000 - C 0.88833 4.45271 4.45883 -0.00853 0.00657 -0.03538 1335.61307 -383.87526 712.69995 0.01052 0.00000 0.00000 0.00000 - C 0.06076 1.77145 1.77523 -0.02643 -0.01393 0.02491 618.98876 409.63814 799.22453 -0.00029 0.00000 0.00000 0.00000 - C 1.00629 2.59519 2.69138 -0.10711 0.07866 -0.03962 800.42182 -760.16639 -179.02449 0.00340 0.00000 0.00000 0.00000 - C 1.79402 0.02682 1.79109 -0.02801 -0.05829 -0.01120 1218.93662 -403.23908 8.89204 -0.00138 0.00000 0.00000 0.00000 - C 2.54958 0.88251 2.71003 0.07767 0.01873 -0.04113 -348.53736 -167.82205 452.20884 0.00684 0.00000 0.00000 0.00000 - C 1.80218 1.81655 3.57257 0.03449 -0.02940 0.05222 1311.50426 -291.81198 -212.13973 0.01503 0.00000 0.00000 0.00000 - C 2.74943 2.71257 4.44001 0.01071 0.01427 0.01161 -719.06234 866.09238 -886.58986 -0.01659 0.00000 0.00000 0.00000 - C 1.70216 1.81723 -0.03241 0.08010 -0.08305 0.08354 -1299.19001 1109.72244 75.56749 0.00874 0.00000 0.00000 0.00000 - C 2.60690 2.62492 0.89585 -0.01453 0.09246 -0.04784 -853.26311 -53.68258 -274.33238 0.01277 0.00000 0.00000 0.00000 - C 1.73056 3.55555 1.82625 0.08008 -0.01432 -0.02599 -1079.72332 1055.58608 49.69117 0.00485 0.00000 0.00000 0.00000 - C 2.68174 4.43220 2.72513 -0.01060 0.03194 -0.05578 504.13169 -924.96283 586.65834 -0.00807 0.00000 0.00000 0.00000 - C 3.40241 1.77253 1.74448 0.07320 -0.03946 0.03991 -2035.42413 -472.11233 236.59521 -0.01290 0.00000 0.00000 0.00000 - C 4.45025 2.60000 2.69547 -0.05528 0.07790 -0.09857 -459.60585 760.61747 -1663.83555 0.00525 0.00000 0.00000 0.00000 - C 3.66115 0.02941 -0.04215 -0.02986 -0.02845 0.03724 364.69363 -22.32967 1109.04009 0.00401 0.00000 0.00000 0.00000 - C 4.48751 0.92237 0.86481 -0.05611 0.00212 0.03753 -799.57542 -71.95426 -782.08919 -0.00682 0.00000 0.00000 0.00000 -16 -time= 574.000 (fs) Energy= -92.28007 (Hartree) Temperature= 975.052 (Given Temp.= 641.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04079 3.57894 3.48597 -0.02427 -0.05209 0.06825 1406.42870 -905.52569 252.81335 -0.02528 0.00000 0.00000 0.00000 - C 0.90174 4.44902 4.46469 -0.01707 0.01190 -0.03444 1341.05250 -368.13748 586.40676 0.01117 0.00000 0.00000 0.00000 - C 0.06603 1.77509 1.78452 -0.02953 -0.02125 0.01538 526.98491 363.99152 928.81324 -0.00093 0.00000 0.00000 0.00000 - C 1.01004 2.59065 2.68787 -0.10062 0.08023 -0.03296 375.29355 -453.45865 -350.86910 0.00432 0.00000 0.00000 0.00000 - C 1.80541 0.02022 1.79071 -0.03874 -0.04820 -0.01572 1138.95747 -660.44584 -37.75150 -0.00052 0.00000 0.00000 0.00000 - C 2.54924 0.88156 2.71297 0.08950 0.00814 -0.03813 -33.54756 -94.30024 293.69025 0.00791 0.00000 0.00000 0.00000 - C 1.81714 1.81231 3.57257 0.01361 -0.02347 0.04763 1496.82633 -424.23434 0.61327 0.01304 0.00000 0.00000 0.00000 - C 2.74246 2.72210 4.43136 0.02592 0.00001 0.02505 -696.79734 953.08266 -865.34944 -0.01723 0.00000 0.00000 0.00000 - C 1.69212 1.82519 -0.02812 0.08191 -0.08424 0.06751 -1003.62855 795.64041 428.79084 0.00899 0.00000 0.00000 0.00000 - C 2.59749 2.62825 0.89101 -0.01163 0.09132 -0.04101 -941.12400 332.99054 -483.65659 0.01363 0.00000 0.00000 0.00000 - C 1.72278 3.56584 1.82567 0.08350 -0.02151 -0.02866 -777.37849 1028.41698 -57.81114 0.00527 0.00000 0.00000 0.00000 - C 2.68649 4.42400 2.72884 -0.01507 0.04420 -0.05002 475.02972 -819.53693 370.79335 -0.00758 0.00000 0.00000 0.00000 - C 3.38449 1.76600 1.74859 0.07562 -0.02795 0.02779 -1791.71774 -652.38314 411.64688 -0.01515 0.00000 0.00000 0.00000 - C 4.44319 2.61112 2.67417 -0.04804 0.06202 -0.07435 -706.34696 1111.48629 -2129.40643 0.00296 0.00000 0.00000 0.00000 - C 3.66366 0.02799 -0.02915 -0.03659 -0.02681 0.01421 250.34187 -142.39611 1300.02120 0.00643 0.00000 0.00000 0.00000 - C 4.47691 0.92172 0.85832 -0.04708 0.00708 0.04895 -1060.37441 -65.19000 -648.74493 -0.00703 0.00000 0.00000 0.00000 -16 -time= 575.000 (fs) Energy= -92.28271 (Hartree) Temperature= 1056.146 (Given Temp.= 641.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05425 3.56743 3.49143 -0.03054 -0.04494 0.06531 1345.72895 -1150.61635 546.74811 -0.02398 0.00000 0.00000 0.00000 - C 0.91482 4.44574 4.46928 -0.02413 0.01448 -0.03095 1308.62746 -328.90321 459.35242 0.01130 0.00000 0.00000 0.00000 - C 0.07022 1.77794 1.79473 -0.03218 -0.02674 0.00466 418.28337 285.73868 1020.90936 -0.00202 0.00000 0.00000 0.00000 - C 1.00968 2.58935 2.68288 -0.08776 0.07701 -0.02223 -36.15077 -130.06500 -499.37579 0.00455 0.00000 0.00000 0.00000 - C 1.81551 0.01140 1.78966 -0.04778 -0.03380 -0.01985 1009.66732 -882.00147 -104.67841 0.00047 0.00000 0.00000 0.00000 - C 2.55265 0.88094 2.71440 0.09781 -0.00451 -0.03325 340.58086 -62.78751 142.52296 0.00914 0.00000 0.00000 0.00000 - C 1.83312 1.80696 3.57458 -0.00967 -0.01467 0.03872 1597.73532 -535.06521 200.58394 0.01048 0.00000 0.00000 0.00000 - C 2.73637 2.73192 4.42350 0.03868 -0.01622 0.03825 -608.99385 981.41543 -785.66673 -0.01677 0.00000 0.00000 0.00000 - C 1.68522 1.82985 -0.02087 0.07729 -0.07897 0.04389 -689.95431 465.84552 724.82256 0.00919 0.00000 0.00000 0.00000 - C 2.58731 2.63551 0.88431 -0.00496 0.08344 -0.03002 -1018.07387 726.10232 -669.85163 0.01369 0.00000 0.00000 0.00000 - C 1.71828 3.57552 1.82387 0.08130 -0.02541 -0.03108 -450.34633 968.67543 -179.60770 0.00563 0.00000 0.00000 0.00000 - C 2.69075 4.41742 2.73056 -0.01738 0.05305 -0.04142 425.44400 -658.13735 172.02020 -0.00657 0.00000 0.00000 0.00000 - C 3.36922 1.75811 1.75400 0.07550 -0.01195 0.01227 -1527.71711 -788.72260 540.54247 -0.01688 0.00000 0.00000 0.00000 - C 4.43390 2.62516 2.64913 -0.03668 0.03990 -0.04379 -929.12932 1404.68485 -2504.07064 -0.00032 0.00000 0.00000 0.00000 - C 3.66470 0.02540 -0.01516 -0.04365 -0.02243 -0.01106 103.84923 -258.93447 1398.12967 0.00934 0.00000 0.00000 0.00000 - C 4.46401 0.92134 0.85369 -0.03451 0.01107 0.05973 -1289.55095 -37.22907 -462.38077 -0.00725 0.00000 0.00000 0.00000 -16 -time= 576.000 (fs) Energy= -92.28525 (Hartree) Temperature= 1154.299 (Given Temp.= 641.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06680 3.55373 3.49979 -0.03697 -0.03462 0.05949 1254.43577 -1370.45781 835.77505 -0.02197 0.00000 0.00000 0.00000 - C 0.92726 4.44296 4.47271 -0.02965 0.01438 -0.02530 1243.15722 -277.09661 342.49443 0.01075 0.00000 0.00000 0.00000 - C 0.07316 1.77976 1.80542 -0.03414 -0.03007 -0.00652 294.56635 181.69832 1068.78372 -0.00352 0.00000 0.00000 0.00000 - C 1.00563 2.59125 2.67682 -0.06991 0.06980 -0.00927 -405.32126 189.33408 -606.08298 0.00434 0.00000 0.00000 0.00000 - C 1.82387 0.00092 1.78776 -0.05372 -0.01591 -0.02300 836.85376 -1047.76172 -190.54983 0.00188 0.00000 0.00000 0.00000 - C 2.56024 0.88010 2.71447 0.10110 -0.01808 -0.02652 759.57492 -83.24598 7.28946 0.01040 0.00000 0.00000 0.00000 - C 1.84913 1.80085 3.57826 -0.03256 -0.00463 0.02701 1600.83082 -611.10972 368.60553 0.00758 0.00000 0.00000 0.00000 - C 2.73173 2.74132 4.41704 0.04788 -0.03364 0.05015 -464.00218 940.62166 -646.76473 -0.01547 0.00000 0.00000 0.00000 - C 1.68137 1.83133 -0.01158 0.06876 -0.06935 0.01609 -385.34509 147.87942 928.96031 0.00996 0.00000 0.00000 0.00000 - C 2.57664 2.64647 0.87617 0.00413 0.06983 -0.01630 -1067.23512 1095.99646 -813.89443 0.01276 0.00000 0.00000 0.00000 - C 1.71706 3.58441 1.82073 0.07398 -0.02619 -0.03268 -122.33724 889.01525 -314.63050 0.00596 0.00000 0.00000 0.00000 - C 2.69439 4.41288 2.73059 -0.01820 0.05844 -0.03089 363.96921 -453.73505 3.33938 -0.00512 0.00000 0.00000 0.00000 - C 3.35668 1.74951 1.76007 0.07402 0.00670 -0.00505 -1253.67606 -860.33880 607.08418 -0.01751 0.00000 0.00000 0.00000 - C 4.42281 2.64127 2.62157 -0.02390 0.01420 -0.01031 -1108.81115 1610.79216 -2756.35392 -0.00505 0.00000 0.00000 0.00000 - C 3.66393 0.02180 -0.00126 -0.04974 -0.01548 -0.03644 -76.61735 -359.91248 1390.50039 0.01275 0.00000 0.00000 0.00000 - C 4.44931 0.92143 0.85145 -0.01958 0.01385 0.06868 -1470.04261 8.32081 -224.55606 -0.00775 0.00000 0.00000 0.00000 -16 -time= 577.000 (fs) Energy= -92.28565 (Hartree) Temperature= 1234.932 (Given Temp.= 640.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07810 3.53823 3.51085 -0.04294 -0.02130 0.05097 1130.75983 -1549.59963 1106.04509 -0.02009 0.00000 0.00000 0.00000 - C 0.93875 4.44073 4.47516 -0.03352 0.01200 -0.01817 1149.85260 -223.66154 245.38352 0.00999 0.00000 0.00000 0.00000 - C 0.07475 1.78037 1.81610 -0.03509 -0.03102 -0.01743 158.63547 60.57546 1068.55290 -0.00531 0.00000 0.00000 0.00000 - C 0.99854 2.59611 2.67022 -0.04886 0.05946 0.00410 -708.56015 486.50293 -659.87765 0.00419 0.00000 0.00000 0.00000 - C 1.83020 -0.01048 1.78484 -0.05558 0.00406 -0.02476 632.59356 -1140.50281 -291.39033 0.00374 0.00000 0.00000 0.00000 - C 2.57226 0.87850 2.71344 0.09809 -0.03117 -0.01793 1201.48994 -160.80818 -103.32949 0.01188 0.00000 0.00000 0.00000 - C 1.86417 1.79439 3.58318 -0.05260 0.00507 0.01398 1504.34584 -645.64713 491.17101 0.00426 0.00000 0.00000 0.00000 - C 2.72897 2.74956 4.41251 0.05268 -0.05132 0.05979 -275.60115 823.60030 -452.82536 -0.01357 0.00000 0.00000 0.00000 - C 1.68029 1.82994 -0.00139 0.05856 -0.05738 -0.01223 -107.54439 -138.53732 1019.86866 0.01104 0.00000 0.00000 0.00000 - C 2.56586 2.66063 0.86715 0.01395 0.05194 -0.00185 -1077.15457 1416.06790 -902.34719 0.01105 0.00000 0.00000 0.00000 - C 1.71890 3.59243 1.81614 0.06235 -0.02429 -0.03271 183.91050 801.89568 -459.14986 0.00622 0.00000 0.00000 0.00000 - C 2.69735 4.41068 2.72934 -0.01831 0.06045 -0.01934 296.52976 -220.26509 -125.66234 -0.00328 0.00000 0.00000 0.00000 - C 3.34692 1.74097 1.76608 0.07205 0.02587 -0.02238 -975.67435 -853.69402 601.41899 -0.01655 0.00000 0.00000 0.00000 - C 4.41044 2.65838 2.59288 -0.01213 -0.01181 0.02226 -1237.11465 1710.90989 -2868.52273 -0.01151 0.00000 0.00000 0.00000 - C 3.66106 0.01746 0.01147 -0.05364 -0.00644 -0.05955 -287.15898 -433.55878 1273.10091 0.01633 0.00000 0.00000 0.00000 - C 4.43342 0.92209 0.85202 -0.00370 0.01532 0.07436 -1589.30925 66.72235 57.56386 -0.00841 0.00000 0.00000 0.00000 -16 -time= 578.000 (fs) Energy= -92.28326 (Hartree) Temperature= 1276.861 (Given Temp.= 640.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08786 3.52150 3.52429 -0.04785 -0.00546 0.04033 976.14947 -1673.11220 1344.07253 -0.01891 0.00000 0.00000 0.00000 - C 0.94910 4.43894 4.47691 -0.03591 0.00790 -0.01028 1035.04736 -178.35179 175.13993 0.00940 0.00000 0.00000 0.00000 - C 0.07490 1.77969 1.82630 -0.03462 -0.02950 -0.02749 15.12878 -67.60841 1019.77111 -0.00704 0.00000 0.00000 0.00000 - C 0.98925 2.60357 2.66365 -0.02653 0.04668 0.01620 -928.99397 746.09885 -657.21973 0.00441 0.00000 0.00000 0.00000 - C 1.83434 -0.02197 1.78083 -0.05294 0.02428 -0.02497 413.99989 -1148.82746 -401.19768 0.00537 0.00000 0.00000 0.00000 - C 2.58864 0.87555 2.71163 0.08861 -0.04250 -0.00762 1638.07462 -294.54611 -180.35852 0.01376 0.00000 0.00000 0.00000 - C 1.87735 1.78801 3.58878 -0.06791 0.01339 0.00103 1317.66827 -638.70335 560.82456 0.00046 0.00000 0.00000 0.00000 - C 2.72835 2.75584 4.41038 0.05283 -0.06833 0.06623 -61.86871 627.56903 -212.73917 -0.01116 0.00000 0.00000 0.00000 - C 1.68164 1.82613 0.00853 0.04831 -0.04425 -0.03799 134.54784 -381.37425 991.75564 0.01201 0.00000 0.00000 0.00000 - C 2.55543 2.67728 0.85785 0.02301 0.03104 0.01149 -1043.23738 1664.95469 -930.01349 0.00881 0.00000 0.00000 0.00000 - C 1.72338 3.59962 1.81008 0.04744 -0.02025 -0.03053 448.35779 718.38845 -605.93788 0.00632 0.00000 0.00000 0.00000 - C 2.69962 4.41096 2.72725 -0.01841 0.05929 -0.00787 226.25319 27.69323 -209.10837 -0.00111 0.00000 0.00000 0.00000 - C 3.33996 1.73333 1.77130 0.07024 0.04354 -0.03794 -696.58594 -764.44455 521.49819 -0.01463 0.00000 0.00000 0.00000 - C 4.39728 2.67538 2.56449 -0.00306 -0.03533 0.05111 -1315.78232 1699.87336 -2839.26199 -0.01823 0.00000 0.00000 0.00000 - C 3.65588 0.01276 0.02200 -0.05438 0.00413 -0.07824 -518.17316 -470.01043 1052.81128 0.01943 0.00000 0.00000 0.00000 - C 4.41701 0.92342 0.85572 0.01190 0.01527 0.07555 -1640.58573 132.40093 369.96360 -0.00890 0.00000 0.00000 0.00000 -16 -time= 579.000 (fs) Energy= -92.27873 (Hartree) Temperature= 1278.136 (Given Temp.= 640.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09581 3.50422 3.53968 -0.05116 0.01203 0.02814 795.08839 -1728.22370 1538.67243 -0.01835 0.00000 0.00000 0.00000 - C 0.95815 4.43746 4.47827 -0.03709 0.00293 -0.00260 904.94744 -148.78516 135.85917 0.00892 0.00000 0.00000 0.00000 - C 0.07361 1.77777 1.83555 -0.03234 -0.02539 -0.03606 -129.27333 -192.03470 925.00174 -0.00836 0.00000 0.00000 0.00000 - C 0.97867 2.61313 2.65763 -0.00471 0.03223 0.02596 -1057.88028 955.41063 -602.03342 0.00542 0.00000 0.00000 0.00000 - C 1.83635 -0.03267 1.77570 -0.04613 0.04270 -0.02343 200.82495 -1069.66783 -512.93122 0.00638 0.00000 0.00000 0.00000 - C 2.60903 0.87077 2.70948 0.07326 -0.05084 0.00384 2039.47432 -477.61529 -215.39652 0.01594 0.00000 0.00000 0.00000 - C 1.88794 1.78205 3.59455 -0.07757 0.01968 -0.01073 1059.45435 -595.12495 576.22776 -0.00387 0.00000 0.00000 0.00000 - C 2.72993 2.75938 4.41098 0.04854 -0.08358 0.06897 157.28351 354.47169 59.87621 -0.00852 0.00000 0.00000 0.00000 - C 1.68503 1.82039 0.01706 0.03882 -0.03087 -0.05912 338.63122 -573.45508 852.61045 0.01297 0.00000 0.00000 0.00000 - C 2.54576 2.69554 0.84885 0.03056 0.00843 0.02221 -967.54584 1826.77784 -899.77139 0.00608 0.00000 0.00000 0.00000 - C 1.72993 3.60609 1.80263 0.03032 -0.01457 -0.02552 654.86085 647.75500 -744.86098 0.00640 0.00000 0.00000 0.00000 - C 2.70115 4.41372 2.72479 -0.01894 0.05533 0.00250 153.58381 275.76094 -245.74034 0.00117 0.00000 0.00000 0.00000 - C 3.33579 1.72736 1.77503 0.06853 0.05813 -0.05012 -417.03020 -597.43371 373.46972 -0.01217 0.00000 0.00000 0.00000 - C 4.38374 2.69123 2.53769 0.00332 -0.05481 0.07430 -1354.18966 1585.28207 -2680.55683 -0.02478 0.00000 0.00000 0.00000 - C 3.64832 0.00815 0.02947 -0.05154 0.01536 -0.09070 -755.39194 -461.84628 746.82591 0.02190 0.00000 0.00000 0.00000 - C 4.40078 0.92540 0.86265 0.02630 0.01360 0.07122 -1622.83761 198.72854 692.74731 -0.00914 0.00000 0.00000 0.00000 -16 -time= 580.000 (fs) Energy= -92.27343 (Hartree) Temperature= 1251.849 (Given Temp.= 639.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10176 3.48716 3.55649 -0.05245 0.02987 0.01505 594.76742 -1706.40070 1681.38751 -0.01820 0.00000 0.00000 0.00000 - C 0.96580 4.43607 4.47955 -0.03726 -0.00201 0.00390 765.08171 -139.08676 127.52400 0.00891 0.00000 0.00000 0.00000 - C 0.07094 1.77476 1.84345 -0.02802 -0.01893 -0.04263 -266.23430 -301.09824 790.10959 -0.00918 0.00000 0.00000 0.00000 - C 0.96772 2.62418 2.65260 0.01500 0.01689 0.03278 -1094.85954 1105.28835 -503.34769 0.00720 0.00000 0.00000 0.00000 - C 1.83647 -0.04176 1.76952 -0.03598 0.05719 -0.01997 11.77798 -909.27322 -618.67945 0.00640 0.00000 0.00000 0.00000 - C 2.63282 0.86380 2.70745 0.05361 -0.05515 0.01522 2378.14243 -697.44152 -202.60790 0.01791 0.00000 0.00000 0.00000 - C 1.89548 1.77683 3.59996 -0.08157 0.02367 -0.02036 753.36553 -522.90986 541.19686 -0.00818 0.00000 0.00000 0.00000 - C 2.73355 2.75950 4.41447 0.04050 -0.09586 0.06747 362.14812 11.79110 348.64898 -0.00573 0.00000 0.00000 0.00000 - C 1.69009 1.81328 0.02326 0.03018 -0.01760 -0.07437 505.92439 -711.61657 620.40601 0.01354 0.00000 0.00000 0.00000 - C 2.53720 2.71446 0.84064 0.03622 -0.01465 0.02940 -856.00692 1891.69047 -821.58204 0.00326 0.00000 0.00000 0.00000 - C 1.73785 3.61207 1.79400 0.01215 -0.00783 -0.01759 791.90003 597.50492 -863.13097 0.00630 0.00000 0.00000 0.00000 - C 2.70192 4.41882 2.72240 -0.02012 0.04903 0.01088 77.12129 510.80447 -239.05042 0.00334 0.00000 0.00000 0.00000 - C 3.33440 1.72371 1.77674 0.06646 0.06830 -0.05755 -138.21812 -364.99476 170.93954 -0.01004 0.00000 0.00000 0.00000 - C 4.37011 2.70506 2.51354 0.00789 -0.06940 0.09143 -1362.51700 1382.61911 -2414.33806 -0.03011 0.00000 0.00000 0.00000 - C 3.63850 0.00409 0.03328 -0.04549 0.02617 -0.09585 -982.62691 -405.45605 381.27501 0.02338 0.00000 0.00000 0.00000 - C 4.38539 0.92799 0.87266 0.03898 0.01063 0.06094 -1539.76611 258.57926 1001.24902 -0.00883 0.00000 0.00000 0.00000 -16 -time= 581.000 (fs) Energy= -92.26874 (Hartree) Temperature= 1217.168 (Given Temp.= 639.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10561 3.47111 3.57416 -0.05144 0.04680 0.00177 384.42439 -1605.12152 1766.98745 -0.01754 0.00000 0.00000 0.00000 - C 0.97201 4.43457 4.48100 -0.03671 -0.00590 0.00833 620.26772 -149.39281 145.78694 0.00929 0.00000 0.00000 0.00000 - C 0.06708 1.77092 1.84969 -0.02172 -0.01059 -0.04676 -386.46106 -384.03035 623.63558 -0.00957 0.00000 0.00000 0.00000 - C 0.95725 2.63608 2.64886 0.03156 0.00141 0.03670 -1047.18232 1190.40043 -373.35061 0.00912 0.00000 0.00000 0.00000 - C 1.83509 -0.04860 1.76242 -0.02376 0.06599 -0.01437 -137.83991 -683.56159 -709.80491 0.00590 0.00000 0.00000 0.00000 - C 2.65915 0.85444 2.70603 0.03122 -0.05445 0.02509 2633.25223 -936.48238 -141.67506 0.01907 0.00000 0.00000 0.00000 - C 1.89972 1.77251 3.60460 -0.08053 0.02536 -0.02726 423.96865 -431.48940 464.05326 -0.01173 0.00000 0.00000 0.00000 - C 2.73890 2.75563 4.42081 0.02962 -0.10385 0.06144 535.55457 -387.15309 634.50582 -0.00307 0.00000 0.00000 0.00000 - C 1.69647 1.80533 0.02646 0.02184 -0.00485 -0.08331 638.31159 -794.52694 319.52935 0.01341 0.00000 0.00000 0.00000 - C 2.53003 2.73302 0.83354 0.04010 -0.03717 0.03292 -716.78883 1856.09648 -709.94367 0.00063 0.00000 0.00000 0.00000 - C 1.74638 3.61780 1.78452 -0.00595 -0.00078 -0.00686 853.12272 572.86007 -947.64034 0.00570 0.00000 0.00000 0.00000 - C 2.70187 4.42604 2.72043 -0.02177 0.04102 0.01650 -5.62723 721.67980 -196.64389 0.00522 0.00000 0.00000 0.00000 - C 3.33577 1.72285 1.77608 0.06337 0.07341 -0.05934 136.52086 -85.68116 -65.99012 -0.00858 0.00000 0.00000 0.00000 - C 4.35663 2.71618 2.49288 0.01185 -0.07848 0.10272 -1348.02509 1112.26943 -2065.94453 -0.03369 0.00000 0.00000 0.00000 - C 3.62665 0.00107 0.03316 -0.03701 0.03514 -0.09334 -1185.21067 -302.07118 -12.21190 0.02352 0.00000 0.00000 0.00000 - C 4.37140 0.93105 0.88535 0.04977 0.00683 0.04490 -1398.28763 306.20422 1268.70662 -0.00770 0.00000 0.00000 0.00000 -16 -time= 582.000 (fs) Energy= -92.26544 (Hartree) Temperature= 1189.695 (Given Temp.= 639.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10735 3.45683 3.59210 -0.04808 0.06189 -0.01135 174.61750 -1427.77556 1793.54768 -0.01583 0.00000 0.00000 0.00000 - C 0.97675 4.43282 4.48283 -0.03558 -0.00811 0.01005 474.22349 -175.51075 182.21660 0.00972 0.00000 0.00000 0.00000 - C 0.06227 1.76660 1.85405 -0.01359 -0.00108 -0.04817 -481.00069 -432.13033 436.19656 -0.00962 0.00000 0.00000 0.00000 - C 0.94798 2.64817 2.64662 0.04429 -0.01355 0.03817 -927.33472 1209.07630 -224.57069 0.01067 0.00000 0.00000 0.00000 - C 1.83271 -0.05276 1.75465 -0.01092 0.06789 -0.00658 -238.20316 -416.58004 -776.93552 0.00567 0.00000 0.00000 0.00000 - C 2.68706 0.84271 2.70565 0.00738 -0.04792 0.03209 2791.17477 -1172.85294 -38.67571 0.01870 0.00000 0.00000 0.00000 - C 1.90065 1.76920 3.60816 -0.07541 0.02478 -0.03104 93.65687 -330.68151 355.92810 -0.01389 0.00000 0.00000 0.00000 - C 2.74555 2.74740 4.42978 0.01684 -0.10623 0.05073 664.29582 -822.96905 896.94084 -0.00098 0.00000 0.00000 0.00000 - C 1.70383 1.79710 0.02623 0.01315 0.00717 -0.08600 735.82987 -823.17649 -23.09879 0.01275 0.00000 0.00000 0.00000 - C 2.52445 2.75024 0.82773 0.04254 -0.05806 0.03315 -557.91227 1721.52820 -580.49681 -0.00160 0.00000 0.00000 0.00000 - C 1.75475 3.62355 1.77466 -0.02276 0.00595 0.00598 837.42508 575.78710 -986.12348 0.00455 0.00000 0.00000 0.00000 - C 2.70090 4.43504 2.71913 -0.02351 0.03182 0.01873 -96.31031 899.96558 -129.95419 0.00665 0.00000 0.00000 0.00000 - C 3.33978 1.72504 1.77295 0.05854 0.07316 -0.05505 401.28911 218.59483 -313.13790 -0.00811 0.00000 0.00000 0.00000 - C 4.34350 2.72416 2.47627 0.01624 -0.08175 0.10833 -1313.33901 798.03631 -1660.90148 -0.03560 0.00000 0.00000 0.00000 - C 3.61313 -0.00052 0.02916 -0.02702 0.04074 -0.08352 -1351.88953 -159.23349 -400.11046 0.02268 0.00000 0.00000 0.00000 - C 4.35934 0.93443 0.90004 0.05866 0.00291 0.02393 -1206.52281 337.92185 1469.17525 -0.00578 0.00000 0.00000 0.00000 -16 -time= 583.000 (fs) Energy= -92.26347 (Hartree) Temperature= 1174.989 (Given Temp.= 638.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10712 3.44500 3.60971 -0.04259 0.07418 -0.02414 -23.76498 -1182.36797 1761.18272 -0.01305 0.00000 0.00000 0.00000 - C 0.98005 4.43071 4.48508 -0.03416 -0.00811 0.00886 330.16495 -210.51590 225.56562 0.00987 0.00000 0.00000 0.00000 - C 0.05686 1.76220 1.85645 -0.00413 0.00849 -0.04660 -541.51925 -440.04341 239.93017 -0.00939 0.00000 0.00000 0.00000 - C 0.94047 2.65980 2.64594 0.05303 -0.02705 0.03802 -751.21858 1162.77181 -67.79112 0.01162 0.00000 0.00000 0.00000 - C 1.82985 -0.05414 1.74654 0.00132 0.06260 0.00332 -285.69474 -138.02343 -810.43980 0.00643 0.00000 0.00000 0.00000 - C 2.71550 0.82889 2.70659 -0.01643 -0.03574 0.03506 2844.35241 -1381.25712 94.36768 0.01639 0.00000 0.00000 0.00000 - C 1.89847 1.76690 3.61046 -0.06717 0.02199 -0.03166 -218.82840 -230.39785 230.09162 -0.01446 0.00000 0.00000 0.00000 - C 2.75294 2.73469 4.44093 0.00306 -0.10208 0.03563 739.42201 -1270.56246 1114.98831 0.00041 0.00000 0.00000 0.00000 - C 1.71179 1.78910 0.02242 0.00342 0.01819 -0.08314 796.21934 -800.00722 -380.14986 0.01175 0.00000 0.00000 0.00000 - C 2.52059 2.76518 0.82326 0.04379 -0.07624 0.03100 -386.07582 1494.60868 -447.44856 -0.00360 0.00000 0.00000 0.00000 - C 1.76225 3.62961 1.76497 -0.03719 0.01155 0.01989 749.57447 605.26477 -969.19567 0.00281 0.00000 0.00000 0.00000 - C 2.69895 4.44544 2.71860 -0.02486 0.02211 0.01726 -194.90735 1039.50652 -53.11447 0.00762 0.00000 0.00000 0.00000 - C 3.34626 1.73028 1.76751 0.05182 0.06780 -0.04495 647.38158 524.18765 -544.09988 -0.00840 0.00000 0.00000 0.00000 - C 4.33093 2.72881 2.46403 0.02189 -0.07935 0.10912 -1256.81954 465.26143 -1224.55742 -0.03583 0.00000 0.00000 0.00000 - C 3.59837 -0.00043 0.02166 -0.01637 0.04177 -0.06731 -1475.25418 8.71307 -749.93340 0.02086 0.00000 0.00000 0.00000 - C 4.34961 0.93796 0.91585 0.06557 -0.00042 -0.00062 -973.03193 352.86144 1580.60405 -0.00303 0.00000 0.00000 0.00000 -16 -time= 584.000 (fs) Energy= -92.26202 (Hartree) Temperature= 1167.272 (Given Temp.= 638.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10511 3.43619 3.62642 -0.03528 0.08296 -0.03602 -200.74883 -881.37024 1671.06285 -0.00933 0.00000 0.00000 0.00000 - C 0.98195 4.42826 4.48772 -0.03254 -0.00581 0.00505 190.13173 -245.23263 263.65788 0.00971 0.00000 0.00000 0.00000 - C 0.05124 1.75813 1.85693 0.00612 0.01700 -0.04208 -561.93003 -407.24339 48.14975 -0.00915 0.00000 0.00000 0.00000 - C 0.93511 2.67037 2.64683 0.05773 -0.03830 0.03686 -535.85414 1057.25155 89.52065 0.01166 0.00000 0.00000 0.00000 - C 1.82703 -0.05293 1.73853 0.01213 0.05079 0.01479 -282.07777 120.84898 -801.15604 0.00795 0.00000 0.00000 0.00000 - C 2.74342 0.81352 2.70900 -0.03912 -0.01901 0.03363 2791.98104 -1537.15654 240.32901 0.01217 0.00000 0.00000 0.00000 - C 1.89348 1.76550 3.61146 -0.05672 0.01708 -0.02935 -498.83124 -140.45303 100.20116 -0.01404 0.00000 0.00000 0.00000 - C 2.76050 2.71768 4.45362 -0.01118 -0.09091 0.01698 756.00290 -1700.89693 1269.04536 0.00171 0.00000 0.00000 0.00000 - C 1.71994 1.78181 0.01516 -0.00758 0.02805 -0.07548 814.64168 -729.01515 -726.94894 0.01039 0.00000 0.00000 0.00000 - C 2.51852 2.77705 0.82004 0.04401 -0.09051 0.02767 -206.94393 1186.99241 -321.36336 -0.00517 0.00000 0.00000 0.00000 - C 1.76824 3.63617 1.75605 -0.04825 0.01521 0.03357 599.35195 656.65859 -892.11822 0.00056 0.00000 0.00000 0.00000 - C 2.69596 4.45681 2.71878 -0.02531 0.01227 0.01202 -299.32385 1137.09817 18.22261 0.00831 0.00000 0.00000 0.00000 - C 3.35491 1.73836 1.76018 0.04347 0.05799 -0.03031 865.61994 808.32405 -733.48378 -0.00874 0.00000 0.00000 0.00000 - C 4.31920 2.73020 2.45624 0.02919 -0.07198 0.10619 -1173.40010 138.95796 -778.95001 -0.03437 0.00000 0.00000 0.00000 - C 3.58286 0.00139 0.01133 -0.00568 0.03771 -0.04646 -1551.69686 182.03139 -1033.18117 0.01784 0.00000 0.00000 0.00000 - C 4.34254 0.94149 0.93172 0.07019 -0.00269 -0.02705 -706.92250 353.20479 1587.01224 0.00050 0.00000 0.00000 0.00000 -16 -time= 585.000 (fs) Energy= -92.26006 (Hartree) Temperature= 1153.772 (Given Temp.= 638.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10163 3.43079 3.64169 -0.02655 0.08755 -0.04646 -347.80003 -540.56687 1527.18988 -0.00533 0.00000 0.00000 0.00000 - C 0.98251 4.42556 4.49057 -0.03095 -0.00155 -0.00086 55.67426 -270.04572 285.40728 0.00918 0.00000 0.00000 0.00000 - C 0.04585 1.75474 1.85567 0.01646 0.02323 -0.03473 -538.69473 -338.10393 -125.94369 -0.00886 0.00000 0.00000 0.00000 - C 0.93212 2.67939 2.64926 0.05875 -0.04636 0.03505 -298.78236 902.05391 242.43227 0.01083 0.00000 0.00000 0.00000 - C 1.82470 -0.04962 1.73111 0.02117 0.03385 0.02708 -233.02957 331.58713 -742.44043 0.01018 0.00000 0.00000 0.00000 - C 2.76981 0.79732 2.71280 -0.05955 0.00045 0.02814 2638.55279 -1620.70174 380.35205 0.00693 0.00000 0.00000 0.00000 - C 1.88612 1.76479 3.61125 -0.04478 0.01030 -0.02466 -735.59579 -70.12800 -21.04552 -0.01321 0.00000 0.00000 0.00000 - C 2.76762 2.69686 4.46705 -0.02571 -0.07291 -0.00414 711.78803 -2082.72415 1343.39648 0.00299 0.00000 0.00000 0.00000 - C 1.72779 1.77566 0.00474 -0.01967 0.03679 -0.06390 785.53008 -615.14860 -1041.84297 0.00852 0.00000 0.00000 0.00000 - C 2.51826 2.78521 0.81797 0.04314 -0.09981 0.02425 -25.66282 816.00512 -207.79537 -0.00623 0.00000 0.00000 0.00000 - C 1.77225 3.64339 1.74849 -0.05519 0.01610 0.04566 401.12901 721.75554 -755.93071 -0.00202 0.00000 0.00000 0.00000 - C 2.69191 4.46872 2.71946 -0.02445 0.00266 0.00333 -405.40221 1191.54845 68.06748 0.00879 0.00000 0.00000 0.00000 - C 3.36539 1.74887 1.75156 0.03402 0.04483 -0.01299 1048.07306 1051.08522 -861.32597 -0.00878 0.00000 0.00000 0.00000 - C 4.30863 2.72862 2.45282 0.03796 -0.06047 0.10054 -1056.53959 -158.65626 -341.69299 -0.03139 0.00000 0.00000 0.00000 - C 3.56705 0.00477 -0.00096 0.00453 0.02889 -0.02303 -1580.43547 338.80378 -1228.84161 0.01401 0.00000 0.00000 0.00000 - C 4.33835 0.94492 0.94652 0.07202 -0.00352 -0.05338 -418.80468 343.23610 1480.01382 0.00440 0.00000 0.00000 0.00000 -16 -time= 586.000 (fs) Energy= -92.25688 (Hartree) Temperature= 1122.377 (Given Temp.= 637.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09705 3.42900 3.65505 -0.01704 0.08745 -0.05460 -458.18928 -178.89087 1336.25584 -0.00158 0.00000 0.00000 0.00000 - C 0.98178 4.42279 4.49339 -0.02931 0.00409 -0.00801 -72.59782 -276.68147 282.07964 0.00800 0.00000 0.00000 0.00000 - C 0.04114 1.75232 1.85297 0.02640 0.02640 -0.02491 -471.35253 -242.30530 -269.66697 -0.00827 0.00000 0.00000 0.00000 - C 0.93156 2.68650 2.65313 0.05631 -0.05066 0.03279 -56.32270 711.03076 387.62233 0.00911 0.00000 0.00000 0.00000 - C 1.82324 -0.04490 1.72480 0.02822 0.01391 0.03919 -145.98462 471.86514 -630.98363 0.01275 0.00000 0.00000 0.00000 - C 2.79375 0.78111 2.71777 -0.07739 0.02067 0.01932 2394.04284 -1620.15412 497.08665 0.00173 0.00000 0.00000 0.00000 - C 1.87690 1.76452 3.61002 -0.03198 0.00208 -0.01821 -921.72702 -27.56718 -123.02206 -0.01214 0.00000 0.00000 0.00000 - C 2.77368 2.67300 4.48033 -0.04014 -0.04937 -0.02607 605.72241 -2385.96857 1327.36455 0.00407 0.00000 0.00000 0.00000 - C 1.73484 1.77102 -0.00833 -0.03220 0.04436 -0.04935 704.49420 -463.49065 -1306.96456 0.00623 0.00000 0.00000 0.00000 - C 2.51979 2.78925 0.81689 0.04113 -0.10349 0.02178 152.43799 403.80622 -107.61893 -0.00717 0.00000 0.00000 0.00000 - C 1.77398 3.65128 1.74281 -0.05741 0.01366 0.05506 172.86619 788.89758 -567.67094 -0.00453 0.00000 0.00000 0.00000 - C 2.68684 4.48076 2.72028 -0.02207 -0.00634 -0.00807 -507.16395 1203.48970 81.92976 0.00895 0.00000 0.00000 0.00000 - C 3.37729 1.76124 1.74241 0.02455 0.02942 0.00457 1189.30677 1237.32724 -915.71013 -0.00809 0.00000 0.00000 0.00000 - C 4.29963 2.72453 2.45356 0.04745 -0.04586 0.09313 -900.68583 -408.88674 73.90034 -0.02731 0.00000 0.00000 0.00000 - C 3.55142 0.00936 -0.01421 0.01412 0.01659 0.00083 -1563.26488 458.58053 -1325.03842 0.01015 0.00000 0.00000 0.00000 - C 4.33714 0.94821 0.95912 0.07060 -0.00289 -0.07758 -121.58176 328.94775 1260.43654 0.00809 0.00000 0.00000 0.00000 -16 -time= 587.000 (fs) Energy= -92.25249 (Hartree) Temperature= 1068.759 (Given Temp.= 637.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09177 3.43082 3.66614 -0.00738 0.08252 -0.05980 -528.24131 182.65128 1108.82009 0.00195 0.00000 0.00000 0.00000 - C 0.97984 4.42020 4.49588 -0.02753 0.01031 -0.01530 -193.90806 -259.37566 248.60138 0.00597 0.00000 0.00000 0.00000 - C 0.03752 1.75099 1.84925 0.03541 0.02607 -0.01337 -361.92802 -132.87979 -372.17541 -0.00713 0.00000 0.00000 0.00000 - C 0.93332 2.69151 2.65836 0.05083 -0.05089 0.02997 176.10414 500.70493 522.59395 0.00642 0.00000 0.00000 0.00000 - C 1.82294 -0.03961 1.72012 0.03311 -0.00665 0.04989 -29.50940 528.64780 -468.14856 0.01510 0.00000 0.00000 0.00000 - C 2.81445 0.76579 2.72353 -0.09282 0.04029 0.00798 2070.55641 -1532.43430 576.22926 -0.00342 0.00000 0.00000 0.00000 - C 1.86638 1.76433 3.60804 -0.01902 -0.00719 -0.01084 -1052.86140 -18.92908 -198.04006 -0.01060 0.00000 0.00000 0.00000 - C 2.77806 2.64713 4.49251 -0.05383 -0.02214 -0.04692 438.70312 -2586.56693 1217.79636 0.00492 0.00000 0.00000 0.00000 - C 1.74054 1.76823 -0.02342 -0.04426 0.05068 -0.03268 570.12144 -279.55745 -1508.94318 0.00361 0.00000 0.00000 0.00000 - C 2.52300 2.78901 0.81672 0.03797 -0.10117 0.02063 321.81829 -24.36565 -17.46685 -0.00815 0.00000 0.00000 0.00000 - C 1.77333 3.65972 1.73942 -0.05491 0.00791 0.06096 -64.90400 844.22488 -339.34663 -0.00684 0.00000 0.00000 0.00000 - C 2.68086 4.49251 2.72077 -0.01816 -0.01464 -0.02111 -597.94352 1175.58643 48.49223 0.00930 0.00000 0.00000 0.00000 - C 3.39017 1.77482 1.73345 0.01595 0.01280 0.02034 1288.71639 1357.11374 -895.50236 -0.00608 0.00000 0.00000 0.00000 - C 4.29259 2.71855 2.45815 0.05683 -0.02925 0.08472 -703.68243 -597.79294 458.61869 -0.02256 0.00000 0.00000 0.00000 - C 3.53639 0.01462 -0.02741 0.02309 0.00242 0.02325 -1502.99867 526.45798 -1319.66837 0.00631 0.00000 0.00000 0.00000 - C 4.33883 0.95138 0.96850 0.06553 -0.00119 -0.09786 169.95703 316.51475 938.13947 0.01119 0.00000 0.00000 0.00000 -16 -time= 588.000 (fs) Energy= -92.24774 (Hartree) Temperature= 999.530 (Given Temp.= 637.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08619 3.43605 3.67472 0.00173 0.07303 -0.06174 -557.12133 522.67734 858.25075 0.00509 0.00000 0.00000 0.00000 - C 0.97677 4.41804 4.49773 -0.02528 0.01626 -0.02173 -307.09193 -215.89719 184.65598 0.00306 0.00000 0.00000 0.00000 - C 0.03537 1.75075 1.84499 0.04305 0.02251 -0.00111 -214.74007 -24.78553 -426.05576 -0.00551 0.00000 0.00000 0.00000 - C 0.93717 2.69440 2.66481 0.04284 -0.04712 0.02663 385.11134 288.97453 644.56641 0.00307 0.00000 0.00000 0.00000 - C 1.82401 -0.03462 1.71751 0.03556 -0.02554 0.05807 107.03534 499.42101 -260.58750 0.01680 0.00000 0.00000 0.00000 - C 2.83126 0.75218 2.72960 -0.10543 0.05803 -0.00481 1680.19345 -1360.91390 607.25685 -0.00817 0.00000 0.00000 0.00000 - C 1.85510 1.76384 3.60562 -0.00629 -0.01694 -0.00338 -1127.99223 -48.50816 -242.07886 -0.00852 0.00000 0.00000 0.00000 - C 2.78021 2.62044 4.50271 -0.06576 0.00652 -0.06491 214.82359 -2669.13529 1020.03085 0.00572 0.00000 0.00000 0.00000 - C 1.74439 1.76753 -0.03981 -0.05476 0.05546 -0.01486 385.27095 -69.38840 -1638.67042 0.00077 0.00000 0.00000 0.00000 - C 2.52778 2.78459 0.81739 0.03375 -0.09309 0.02078 477.22641 -441.83432 67.78056 -0.00897 0.00000 0.00000 0.00000 - C 1.77042 3.66846 1.73855 -0.04813 -0.00066 0.06294 -291.52442 874.05818 -86.56091 -0.00898 0.00000 0.00000 0.00000 - C 2.67415 4.50362 2.72038 -0.01289 -0.02202 -0.03426 -671.07038 1111.19073 -38.76800 0.01016 0.00000 0.00000 0.00000 - C 3.40367 1.78887 1.72537 0.00887 -0.00413 0.03280 1349.97293 1405.35538 -808.48238 -0.00314 0.00000 0.00000 0.00000 - C 4.28792 2.71138 2.46622 0.06529 -0.01185 0.07570 -466.94197 -716.44969 806.75924 -0.01747 0.00000 0.00000 0.00000 - C 3.52236 0.01997 -0.03960 0.03111 -0.01188 0.04265 -1402.80085 534.68165 -1219.18074 0.00251 0.00000 0.00000 0.00000 - C 4.34323 0.95448 0.97381 0.05689 0.00111 -0.11280 439.64918 310.55366 531.08394 0.01359 0.00000 0.00000 0.00000 -16 -time= 589.000 (fs) Energy= -92.24410 (Hartree) Temperature= 931.843 (Given Temp.= 636.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08072 3.44426 3.68072 0.00961 0.05959 -0.06049 -547.30183 821.28777 599.31656 0.00776 0.00000 0.00000 0.00000 - C 0.97267 4.41656 4.49867 -0.02214 0.02114 -0.02649 -409.95390 -147.67419 94.10846 -0.00007 0.00000 0.00000 0.00000 - C 0.03501 1.75143 1.84071 0.04859 0.01672 0.01035 -36.25358 68.27134 -428.46969 -0.00347 0.00000 0.00000 0.00000 - C 0.94277 2.69533 2.67232 0.03287 -0.03998 0.02273 559.68861 93.25716 751.15008 -0.00073 0.00000 0.00000 0.00000 - C 1.82654 -0.03070 1.71731 0.03525 -0.04083 0.06286 253.00144 391.65849 -19.78757 0.01719 0.00000 0.00000 0.00000 - C 2.84362 0.74103 2.73545 -0.11485 0.07317 -0.01816 1236.77211 -1114.64443 584.35375 -0.01214 0.00000 0.00000 0.00000 - C 1.84361 1.76266 3.60307 0.00580 -0.02653 0.00324 -1148.36568 -118.05342 -254.80201 -0.00576 0.00000 0.00000 0.00000 - C 2.77964 2.59415 4.51018 -0.07447 0.03437 -0.07842 -57.62094 -2628.66497 747.20774 0.00629 0.00000 0.00000 0.00000 - C 1.74596 1.76913 -0.05673 -0.06257 0.05811 0.00316 157.34280 159.75105 -1691.65387 -0.00210 0.00000 0.00000 0.00000 - C 2.53392 2.77635 0.81892 0.02876 -0.07990 0.02175 613.84633 -823.44071 153.16002 -0.00954 0.00000 0.00000 0.00000 - C 1.76553 3.67713 1.74029 -0.03812 -0.01119 0.06112 -488.67414 867.00651 173.44865 -0.01079 0.00000 0.00000 0.00000 - C 2.66694 4.51377 2.71858 -0.00685 -0.02843 -0.04594 -720.96548 1014.84511 -179.87599 0.01133 0.00000 0.00000 0.00000 - C 3.41747 1.80268 1.71867 0.00365 -0.02057 0.04141 1379.59903 1381.31324 -669.13685 0.00050 0.00000 0.00000 0.00000 - C 4.28597 2.70377 2.47736 0.07198 0.00526 0.06626 -195.47909 -761.61245 1114.87735 -0.01266 0.00000 0.00000 0.00000 - C 3.50969 0.02480 -0.04997 0.03750 -0.02473 0.05776 -1267.55798 483.05491 -1037.10775 -0.00096 0.00000 0.00000 0.00000 - C 4.34995 0.95762 0.97445 0.04525 0.00322 -0.12142 671.92231 313.64458 63.21112 0.01516 0.00000 0.00000 0.00000 -16 -time= 590.000 (fs) Energy= -92.24324 (Hartree) Temperature= 888.153 (Given Temp.= 636.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07568 3.45488 3.68418 0.01573 0.04323 -0.05653 -504.27114 1061.76662 346.26279 0.01008 0.00000 0.00000 0.00000 - C 0.96769 4.41597 4.49851 -0.01766 0.02451 -0.02895 -498.62780 -59.44731 -15.58404 -0.00296 0.00000 0.00000 0.00000 - C 0.03665 1.75280 1.83688 0.05122 0.01000 0.01947 164.16773 136.87231 -383.01945 -0.00127 0.00000 0.00000 0.00000 - C 0.94968 2.69461 2.68072 0.02153 -0.03033 0.01836 691.48360 -71.95113 840.09992 -0.00482 0.00000 0.00000 0.00000 - C 1.83051 -0.02849 1.71971 0.03192 -0.05132 0.06374 396.58664 221.04696 239.45613 0.01623 0.00000 0.00000 0.00000 - C 2.85118 0.73298 2.74051 -0.12063 0.08509 -0.03082 755.43709 -805.78755 505.82447 -0.01547 0.00000 0.00000 0.00000 - C 1.83244 1.76040 3.60067 0.01696 -0.03503 0.00817 -1117.16899 -226.48095 -239.74588 -0.00231 0.00000 0.00000 0.00000 - C 2.77599 2.56945 4.51437 -0.07863 0.05953 -0.08606 -364.21895 -2470.03479 419.30683 0.00651 0.00000 0.00000 0.00000 - C 1.74495 1.77311 -0.07340 -0.06661 0.05790 0.02048 -101.62036 398.35886 -1667.70786 -0.00459 0.00000 0.00000 0.00000 - C 2.54120 2.76488 0.82134 0.02321 -0.06257 0.02288 728.36043 -1147.29784 241.88794 -0.00989 0.00000 0.00000 0.00000 - C 1.75910 3.68529 1.74453 -0.02625 -0.02246 0.05565 -642.70764 815.48400 424.29230 -0.01183 0.00000 0.00000 0.00000 - C 2.65949 4.52269 2.71490 -0.00057 -0.03365 -0.05445 -744.62354 891.31730 -367.98127 0.01258 0.00000 0.00000 0.00000 - C 3.43133 1.81556 1.71373 0.00038 -0.03569 0.04628 1385.75300 1287.83714 -494.10126 0.00468 0.00000 0.00000 0.00000 - C 4.28699 2.69642 2.49117 0.07633 0.02105 0.05635 102.36067 -734.90845 1380.88155 -0.00855 0.00000 0.00000 0.00000 - C 3.49864 0.02858 -0.05789 0.04167 -0.03493 0.06800 -1104.96283 378.17809 -792.35536 -0.00414 0.00000 0.00000 0.00000 - C 4.35849 0.96087 0.97007 0.03163 0.00424 -0.12299 854.05210 325.04674 -437.51681 0.01574 0.00000 0.00000 0.00000 -16 -time= 591.000 (fs) Energy= -92.24639 (Hartree) Temperature= 888.439 (Given Temp.= 636.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07132 3.46720 3.68529 0.01950 0.02527 -0.05071 -435.69951 1231.88218 110.88654 0.01205 0.00000 0.00000 0.00000 - C 0.96201 4.41639 4.49717 -0.01166 0.02620 -0.02897 -567.64411 42.07416 -134.60910 -0.00532 0.00000 0.00000 0.00000 - C 0.04039 1.75457 1.83388 0.05021 0.00391 0.02473 373.83534 177.12390 -299.81237 0.00083 0.00000 0.00000 0.00000 - C 0.95743 2.69265 2.68981 0.00944 -0.01932 0.01377 774.88483 -196.20661 909.46605 -0.00880 0.00000 0.00000 0.00000 - C 1.83576 -0.02841 1.72471 0.02565 -0.05654 0.06073 525.00224 8.09921 500.28049 0.01418 0.00000 0.00000 0.00000 - C 2.85371 0.72849 2.74426 -0.12228 0.09319 -0.04170 252.79631 -449.10502 375.17353 -0.01811 0.00000 0.00000 0.00000 - C 1.82205 1.75671 3.59863 0.02693 -0.04163 0.01055 -1038.91544 -368.94045 -204.15391 0.00161 0.00000 0.00000 0.00000 - C 2.76914 2.54739 4.51499 -0.07725 0.08000 -0.08699 -685.39356 -2205.99696 61.75280 0.00627 0.00000 0.00000 0.00000 - C 1.74119 1.77945 -0.08911 -0.06590 0.05410 0.03644 -375.24975 633.93009 -1570.62399 -0.00644 0.00000 0.00000 0.00000 - C 2.54938 2.75092 0.82469 0.01740 -0.04250 0.02357 818.36467 -1396.21833 334.40059 -0.00997 0.00000 0.00000 0.00000 - C 1.75164 3.69246 1.75103 -0.01388 -0.03335 0.04678 -746.02753 716.90224 650.41079 -0.01194 0.00000 0.00000 0.00000 - C 2.65208 4.53015 2.70901 0.00518 -0.03742 -0.05843 -741.40112 746.06827 -589.35595 0.01368 0.00000 0.00000 0.00000 - C 3.44509 1.82687 1.71074 -0.00122 -0.04878 0.04803 1376.77048 1131.17315 -299.60730 0.00870 0.00000 0.00000 0.00000 - C 4.29115 2.68999 2.50720 0.07772 0.03464 0.04581 415.90278 -642.52389 1602.64245 -0.00495 0.00000 0.00000 0.00000 - C 3.48939 0.03090 -0.06296 0.04324 -0.04161 0.07312 -925.02812 231.57526 -506.15876 -0.00715 0.00000 0.00000 0.00000 - C 4.36827 0.96427 0.96066 0.01709 0.00328 -0.11721 977.80248 340.16280 -940.69184 0.01536 0.00000 0.00000 0.00000 -16 -time= 592.000 (fs) Energy= -92.25380 (Hartree) Temperature= 942.523 (Given Temp.= 635.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06781 3.48045 3.68430 0.02071 0.00730 -0.04400 -351.64519 1325.26250 -98.70897 0.01361 0.00000 0.00000 0.00000 - C 0.95590 4.41789 4.49464 -0.00445 0.02628 -0.02671 -610.72636 149.69280 -252.54101 -0.00670 0.00000 0.00000 0.00000 - C 0.04616 1.75649 1.83193 0.04504 -0.00058 0.02531 577.19130 191.81724 -195.26708 0.00268 0.00000 0.00000 0.00000 - C 0.96550 2.68991 2.69940 -0.00269 -0.00810 0.00914 806.91725 -273.89229 958.32324 -0.01228 0.00000 0.00000 0.00000 - C 1.84202 -0.03066 1.73217 0.01684 -0.05661 0.05409 625.95833 -224.57792 745.99876 0.01112 0.00000 0.00000 0.00000 - C 2.85118 0.72787 2.74626 -0.11916 0.09708 -0.04983 -252.82398 -61.40704 200.33795 -0.01997 0.00000 0.00000 0.00000 - C 1.81286 1.75134 3.59704 0.03542 -0.04530 0.00947 -919.01648 -536.93346 -158.81997 0.00575 0.00000 0.00000 0.00000 - C 2.75917 2.52882 4.51202 -0.06973 0.09475 -0.08074 -997.42536 -1857.21305 -296.74802 0.00558 0.00000 0.00000 0.00000 - C 1.73476 1.78797 -0.10318 -0.05982 0.04617 0.05052 -643.27795 851.23588 -1406.75413 -0.00776 0.00000 0.00000 0.00000 - C 2.55821 2.73533 0.82897 0.01146 -0.02126 0.02350 882.76800 -1558.81147 428.60413 -0.00956 0.00000 0.00000 0.00000 - C 1.74368 3.69819 1.75941 -0.00218 -0.04285 0.03489 -796.67867 573.48458 837.42002 -0.01129 0.00000 0.00000 0.00000 - C 2.64494 4.53600 2.70076 0.00989 -0.03945 -0.05697 -713.64025 585.64960 -824.59275 0.01455 0.00000 0.00000 0.00000 - C 3.45869 1.83608 1.70975 -0.00167 -0.05912 0.04742 1359.65624 920.61535 -99.13919 0.01166 0.00000 0.00000 0.00000 - C 4.29847 2.68505 2.52497 0.07568 0.04556 0.03433 732.16422 -494.14806 1777.31712 -0.00142 0.00000 0.00000 0.00000 - C 3.48200 0.03148 -0.06496 0.04207 -0.04443 0.07325 -738.96868 58.41692 -200.59637 -0.01029 0.00000 0.00000 0.00000 - C 4.37866 0.96778 0.94652 0.00267 -0.00046 -0.10402 1039.54759 350.80842 -1414.83373 0.01434 0.00000 0.00000 0.00000 -16 -time= 593.000 (fs) Energy= -92.26445 (Hartree) Temperature= 1043.780 (Given Temp.= 635.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06518 3.49387 3.68152 0.01921 -0.00899 -0.03739 -262.89812 1342.05236 -278.60608 0.01465 0.00000 0.00000 0.00000 - C 0.94968 4.42045 4.49104 0.00362 0.02499 -0.02267 -622.82987 256.54491 -359.74628 -0.00686 0.00000 0.00000 0.00000 - C 0.05372 1.75836 1.83104 0.03586 -0.00299 0.02127 756.57776 187.75677 -89.08226 0.00410 0.00000 0.00000 0.00000 - C 0.97338 2.68687 2.70926 -0.01423 0.00220 0.00460 787.62755 -304.14987 986.23968 -0.01490 0.00000 0.00000 0.00000 - C 1.84891 -0.03520 1.74178 0.00619 -0.05225 0.04459 688.83698 -454.91376 961.00542 0.00730 0.00000 0.00000 0.00000 - C 2.84377 0.73126 2.74620 -0.11093 0.09634 -0.05431 -740.42010 338.81599 -6.59900 -0.02111 0.00000 0.00000 0.00000 - C 1.80522 1.74416 3.59586 0.04230 -0.04504 0.00453 -763.98623 -717.54940 -118.15785 0.00973 0.00000 0.00000 0.00000 - C 2.74642 2.51434 4.50576 -0.05626 0.10372 -0.06790 -1274.14313 -1448.27485 -625.73795 0.00444 0.00000 0.00000 0.00000 - C 1.72593 1.79829 -0.11502 -0.04833 0.03433 0.06231 -882.82834 1032.75853 -1184.53631 -0.00861 0.00000 0.00000 0.00000 - C 2.56742 2.71903 0.83418 0.00540 -0.00027 0.02242 920.89875 -1630.12812 520.99712 -0.00861 0.00000 0.00000 0.00000 - C 1.73570 3.70211 1.76913 0.00807 -0.05034 0.02047 -797.54093 391.63467 972.50596 -0.01021 0.00000 0.00000 0.00000 - C 2.63828 4.54018 2.69026 0.01324 -0.03965 -0.04998 -665.71328 417.67180 -1050.45114 0.01524 0.00000 0.00000 0.00000 - C 3.47208 1.84276 1.71072 -0.00154 -0.06607 0.04495 1338.92218 668.29087 97.01924 0.01309 0.00000 0.00000 0.00000 - C 4.30883 2.68204 2.54398 0.06991 0.05340 0.02201 1036.00437 -301.43830 1900.53323 0.00230 0.00000 0.00000 0.00000 - C 3.47641 0.03024 -0.06393 0.03848 -0.04343 0.06882 -558.43197 -124.68410 102.84241 -0.01352 0.00000 0.00000 0.00000 - C 4.38906 0.97124 0.92823 -0.01099 -0.00730 -0.08378 1039.92441 345.61250 -1828.22617 0.01296 0.00000 0.00000 0.00000 -16 -time= 594.000 (fs) Energy= -92.27618 (Hartree) Temperature= 1168.368 (Given Temp.= 635.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06337 3.50676 3.67723 0.01511 -0.02222 -0.03143 -180.78521 1289.25557 -428.90136 0.01512 0.00000 0.00000 0.00000 - C 0.94367 4.42402 4.48656 0.01161 0.02258 -0.01740 -600.45205 356.47678 -448.56744 -0.00613 0.00000 0.00000 0.00000 - C 0.06267 1.76010 1.83103 0.02356 -0.00352 0.01365 894.81100 173.55025 -0.56771 0.00519 0.00000 0.00000 0.00000 - C 0.98057 2.68396 2.71919 -0.02462 0.01064 0.00022 719.63171 -291.10511 993.25714 -0.01652 0.00000 0.00000 0.00000 - C 1.85597 -0.04184 1.75311 -0.00542 -0.04414 0.03289 705.97152 -663.81872 1132.65314 0.00309 0.00000 0.00000 0.00000 - C 2.83190 0.73857 2.74390 -0.09752 0.09088 -0.05474 -1187.37158 730.99447 -229.69121 -0.02141 0.00000 0.00000 0.00000 - C 1.79941 1.73523 3.59488 0.04737 -0.04016 -0.00424 -580.91441 -893.63398 -98.11673 0.01304 0.00000 0.00000 0.00000 - C 2.73152 2.50430 4.49679 -0.03768 0.10725 -0.04995 -1489.97120 -1004.19283 -897.19206 0.00296 0.00000 0.00000 0.00000 - C 1.71523 1.80991 -0.12416 -0.03190 0.01928 0.07191 -1070.78174 1161.73953 -914.15553 -0.00884 0.00000 0.00000 0.00000 - C 2.57674 2.70292 0.84025 -0.00063 0.01914 0.02062 931.99411 -1611.21027 606.86873 -0.00734 0.00000 0.00000 0.00000 - C 1.72815 3.70391 1.77958 0.01655 -0.05561 0.00428 -754.76963 180.36575 1044.91912 -0.00894 0.00000 0.00000 0.00000 - C 2.63225 4.54268 2.67783 0.01530 -0.03806 -0.03819 -603.27230 250.04603 -1243.17098 0.01564 0.00000 0.00000 0.00000 - C 3.48524 1.84665 1.71352 -0.00136 -0.06899 0.04087 1316.42967 389.06388 280.60208 0.01286 0.00000 0.00000 0.00000 - C 4.32194 2.68126 2.56366 0.06023 0.05802 0.00912 1310.80718 -77.99471 1968.07331 0.00643 0.00000 0.00000 0.00000 - C 3.47248 0.02722 -0.06009 0.03299 -0.03893 0.06041 -393.55247 -301.32045 384.45760 -0.01667 0.00000 0.00000 0.00000 - C 4.39889 0.97436 0.90673 -0.02359 -0.01713 -0.05745 982.22539 311.78381 -2150.46810 0.01152 0.00000 0.00000 0.00000 -16 -time= 595.000 (fs) Energy= -92.28641 (Hartree) Temperature= 1281.247 (Given Temp.= 634.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06221 3.51856 3.67171 0.00892 -0.03154 -0.02628 -116.12905 1179.59624 -551.83578 0.01500 0.00000 0.00000 0.00000 - C 0.93823 4.42846 4.48142 0.01872 0.01914 -0.01156 -544.08704 444.26226 -513.60984 -0.00510 0.00000 0.00000 0.00000 - C 0.07246 1.76167 1.83158 0.00948 -0.00271 0.00400 978.55496 156.85213 55.30502 0.00599 0.00000 0.00000 0.00000 - C 0.98665 2.68153 2.72899 -0.03335 0.01670 -0.00408 608.12457 -242.93986 979.59865 -0.01721 0.00000 0.00000 0.00000 - C 1.86270 -0.05019 1.76562 -0.01706 -0.03309 0.01982 673.46585 -835.11977 1251.10447 -0.00112 0.00000 0.00000 0.00000 - C 2.81620 0.74951 2.73939 -0.07939 0.08074 -0.05133 -1570.43034 1093.65413 -451.20223 -0.02068 0.00000 0.00000 0.00000 - C 1.79563 1.72478 3.59374 0.05053 -0.03042 -0.01598 -378.05294 -1045.26674 -114.25058 0.01518 0.00000 0.00000 0.00000 - C 2.71529 2.49880 4.48590 -0.01588 0.10592 -0.02913 -1623.04484 -549.18414 -1089.35687 0.00129 0.00000 0.00000 0.00000 - C 1.70336 1.82215 -0.13022 -0.01179 0.00227 0.07950 -1186.17786 1224.28915 -605.87590 -0.00842 0.00000 0.00000 0.00000 - C 2.58590 2.68783 0.84708 -0.00639 0.03565 0.01833 915.89462 -1509.05088 682.54221 -0.00604 0.00000 0.00000 0.00000 - C 1.72140 3.70341 1.79005 0.02323 -0.05879 -0.01268 -675.87921 -50.27034 1047.19278 -0.00758 0.00000 0.00000 0.00000 - C 2.62693 4.54358 2.66401 0.01632 -0.03496 -0.02307 -531.71206 90.44502 -1382.02950 0.01561 0.00000 0.00000 0.00000 - C 3.49816 1.84766 1.71796 -0.00170 -0.06764 0.03523 1291.75272 100.49984 444.15328 0.01101 0.00000 0.00000 0.00000 - C 4.33733 2.68287 2.58343 0.04668 0.05928 -0.00399 1539.01284 161.53305 1976.80854 0.01125 0.00000 0.00000 0.00000 - C 3.46995 0.02266 -0.05382 0.02637 -0.03157 0.04870 -252.44631 -456.50718 626.70869 -0.01948 0.00000 0.00000 0.00000 - C 4.40760 0.97673 0.88318 -0.03498 -0.02933 -0.02693 871.15408 237.20710 -2355.25293 0.01030 0.00000 0.00000 0.00000 -16 -time= 596.000 (fs) Energy= -92.29295 (Hartree) Temperature= 1347.995 (Given Temp.= 634.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06143 3.52886 3.66521 0.00134 -0.03661 -0.02169 -77.47882 1029.87304 -650.05431 0.01433 0.00000 0.00000 0.00000 - C 0.93365 4.43361 4.47590 0.02420 0.01479 -0.00581 -457.80739 515.06828 -552.18864 -0.00417 0.00000 0.00000 0.00000 - C 0.08246 1.76310 1.83229 -0.00498 -0.00126 -0.00598 1000.44403 143.08760 70.60454 0.00650 0.00000 0.00000 0.00000 - C 0.99126 2.67983 2.73844 -0.03994 0.02004 -0.00840 460.93105 -170.15398 945.68543 -0.01690 0.00000 0.00000 0.00000 - C 1.86862 -0.05975 1.77872 -0.02776 -0.01973 0.00619 591.89343 -956.09848 1310.38617 -0.00486 0.00000 0.00000 0.00000 - C 2.79751 0.76356 2.73285 -0.05737 0.06637 -0.04477 -1868.36183 1405.58642 -653.84610 -0.01903 0.00000 0.00000 0.00000 - C 1.79399 1.71326 3.59196 0.05146 -0.01625 -0.02901 -164.31112 -1151.62694 -177.90343 0.01609 0.00000 0.00000 0.00000 - C 2.69870 2.49775 4.47400 0.00704 0.10028 -0.00774 -1659.78968 -105.40532 -1189.91072 -0.00056 0.00000 0.00000 0.00000 - C 1.69123 1.83428 -0.13292 0.01053 -0.01526 0.08529 -1213.75797 1212.34362 -269.61479 -0.00726 0.00000 0.00000 0.00000 - C 2.59464 2.67446 0.85453 -0.01136 0.04848 0.01578 873.82499 -1336.57536 745.65290 -0.00470 0.00000 0.00000 0.00000 - C 1.71571 3.70051 1.79982 0.02828 -0.06012 -0.02909 -568.82608 -290.25029 976.82221 -0.00639 0.00000 0.00000 0.00000 - C 2.62238 4.54304 2.64948 0.01677 -0.03087 -0.00639 -455.48697 -54.30806 -1452.65860 0.01510 0.00000 0.00000 0.00000 - C 3.51078 1.84587 1.72377 -0.00295 -0.06211 0.02819 1262.35347 -178.37219 580.68068 0.00784 0.00000 0.00000 0.00000 - C 4.35436 2.68689 2.60268 0.02958 0.05716 -0.01652 1703.58085 401.76139 1925.85661 0.01604 0.00000 0.00000 0.00000 - C 3.46855 0.01688 -0.04567 0.01936 -0.02205 0.03469 -139.91088 -577.87091 815.23858 -0.02152 0.00000 0.00000 0.00000 - C 4.41472 0.97786 0.85893 -0.04476 -0.04279 0.00540 712.70292 112.94119 -2424.75052 0.00949 0.00000 0.00000 0.00000 -16 -time= 597.000 (fs) Energy= -92.29475 (Hartree) Temperature= 1347.082 (Given Temp.= 634.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06073 3.53745 3.65795 -0.00682 -0.03762 -0.01728 -70.25584 858.80642 -725.42459 0.01326 0.00000 0.00000 0.00000 - C 0.93016 4.43926 4.47025 0.02764 0.00965 -0.00056 -349.18931 564.93304 -564.61044 -0.00337 0.00000 0.00000 0.00000 - C 0.09206 1.76445 1.83274 -0.01852 0.00047 -0.01489 959.58316 134.97914 44.64246 0.00669 0.00000 0.00000 0.00000 - C 0.99414 2.67898 2.74736 -0.04423 0.02071 -0.01298 288.13179 -84.64983 891.77128 -0.01586 0.00000 0.00000 0.00000 - C 1.87328 -0.06993 1.79181 -0.03678 -0.00470 -0.00733 466.24475 -1017.14286 1308.65307 -0.00777 0.00000 0.00000 0.00000 - C 2.77687 0.78004 2.72461 -0.03287 0.04849 -0.03629 -2064.43769 1648.14463 -823.57974 -0.01664 0.00000 0.00000 0.00000 - C 1.79449 1.70132 3.58903 0.04959 0.00126 -0.04099 49.79655 -1194.40114 -292.96534 0.01595 0.00000 0.00000 0.00000 - C 2.68273 2.50082 4.46203 0.02912 0.09079 0.01235 -1596.60226 307.09123 -1197.07077 -0.00250 0.00000 0.00000 0.00000 - C 1.67977 1.84553 -0.13207 0.03320 -0.03178 0.08915 -1145.48561 1124.86273 84.89047 -0.00566 0.00000 0.00000 0.00000 - C 2.60273 2.66336 0.86248 -0.01517 0.05735 0.01324 809.46345 -1110.66335 794.81532 -0.00332 0.00000 0.00000 0.00000 - C 1.71130 3.69520 1.80820 0.03190 -0.05989 -0.04381 -441.25118 -530.28449 837.59455 -0.00548 0.00000 0.00000 0.00000 - C 2.61860 4.54125 2.63499 0.01687 -0.02620 0.01026 -377.31483 -179.51220 -1448.88010 0.01415 0.00000 0.00000 0.00000 - C 3.52303 1.84158 1.73061 -0.00521 -0.05295 0.01996 1224.36321 -428.85291 684.00442 0.00426 0.00000 0.00000 0.00000 - C 4.37226 2.69316 2.62087 0.01011 0.05174 -0.02758 1789.62364 627.35134 1818.49721 0.02012 0.00000 0.00000 0.00000 - C 3.46798 0.01032 -0.03627 0.01257 -0.01111 0.01929 -57.64811 -656.17988 940.33478 -0.02250 0.00000 0.00000 0.00000 - C 4.41987 0.97721 0.83540 -0.05236 -0.05584 0.03693 514.97829 -64.48187 -2352.67258 0.00869 0.00000 0.00000 0.00000 -16 -time= 598.000 (fs) Energy= -92.29225 (Hartree) Temperature= 1277.316 (Given Temp.= 633.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05977 3.54429 3.65017 -0.01475 -0.03509 -0.01262 -96.21142 684.56791 -778.59206 0.01196 0.00000 0.00000 0.00000 - C 0.92788 4.44517 4.46472 0.02887 0.00373 0.00390 -227.71050 590.78478 -553.32879 -0.00260 0.00000 0.00000 0.00000 - C 0.10067 1.76578 1.83256 -0.03029 0.00224 -0.02182 861.28915 133.58192 -17.12583 0.00639 0.00000 0.00000 0.00000 - C 0.99515 2.67900 2.75554 -0.04616 0.01895 -0.01796 100.83682 1.88719 817.64063 -0.01430 0.00000 0.00000 0.00000 - C 1.87633 -0.08005 1.80428 -0.04347 0.01146 -0.02026 305.11783 -1012.19816 1247.67612 -0.00968 0.00000 0.00000 0.00000 - C 2.75537 0.79811 2.71509 -0.00722 0.02791 -0.02716 -2149.27559 1806.86875 -952.08785 -0.01355 0.00000 0.00000 0.00000 - C 1.79700 1.68971 3.58450 0.04423 0.02046 -0.04930 251.43843 -1160.88663 -453.31633 0.01477 0.00000 0.00000 0.00000 - C 2.66834 2.50753 4.45085 0.04874 0.07799 0.02963 -1439.34578 670.57317 -1117.96874 -0.00433 0.00000 0.00000 0.00000 - C 1.66995 1.85521 -0.12760 0.05414 -0.04560 0.09061 -982.31226 968.14993 447.21870 -0.00390 0.00000 0.00000 0.00000 - C 2.61002 2.65486 0.87078 -0.01753 0.06228 0.01087 728.46895 -850.00478 830.08954 -0.00205 0.00000 0.00000 0.00000 - C 1.70829 3.68758 1.81459 0.03431 -0.05829 -0.05579 -300.17178 -762.40104 638.81388 -0.00470 0.00000 0.00000 0.00000 - C 2.61561 4.53842 2.62127 0.01680 -0.02150 0.02555 -299.16636 -282.36533 -1372.31136 0.01265 0.00000 0.00000 0.00000 - C 3.53477 1.83523 1.73810 -0.00845 -0.04109 0.01111 1174.14055 -635.05976 749.40421 0.00068 0.00000 0.00000 0.00000 - C 4.39014 2.70140 2.63750 -0.01003 0.04281 -0.03618 1788.53147 823.68396 1662.62889 0.02309 0.00000 0.00000 0.00000 - C 3.46793 0.00346 -0.02630 0.00638 0.00043 0.00348 -4.66808 -686.03089 996.88322 -0.02202 0.00000 0.00000 0.00000 - C 4.42276 0.97430 0.81395 -0.05675 -0.06665 0.06505 289.03857 -291.15103 -2145.62423 0.00759 0.00000 0.00000 0.00000 -16 -time= 599.000 (fs) Energy= -92.28706 (Hartree) Temperature= 1157.275 (Given Temp.= 633.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05823 3.54952 3.64208 -0.02177 -0.02975 -0.00771 -153.52722 523.11091 -809.06363 0.01040 0.00000 0.00000 0.00000 - C 0.92685 4.45107 4.45950 0.02794 -0.00270 0.00750 -103.54874 590.22894 -522.43409 -0.00164 0.00000 0.00000 0.00000 - C 0.10782 1.76718 1.83151 -0.03975 0.00404 -0.02629 715.02892 139.14261 -105.43296 0.00547 0.00000 0.00000 0.00000 - C 0.99425 2.67979 2.76277 -0.04578 0.01526 -0.02341 -89.86087 79.14566 722.77583 -0.01229 0.00000 0.00000 0.00000 - C 1.87753 -0.08943 1.81560 -0.04758 0.02809 -0.03231 119.92872 -938.43850 1131.94829 -0.01042 0.00000 0.00000 0.00000 - C 2.73416 0.81684 2.70472 0.01822 0.00591 -0.01865 -2121.03455 1872.43880 -1037.20931 -0.01009 0.00000 0.00000 0.00000 - C 1.80126 1.67924 3.57808 0.03468 0.03945 -0.05171 425.46633 -1046.42444 -642.08185 0.01300 0.00000 0.00000 0.00000 - C 2.65632 2.51723 4.44118 0.06456 0.06270 0.04310 -1201.76334 970.79620 -966.99407 -0.00591 0.00000 0.00000 0.00000 - C 1.66260 1.86277 -0.11954 0.07151 -0.05525 0.08901 -734.92794 756.26853 805.13585 -0.00217 0.00000 0.00000 0.00000 - C 2.61639 2.64912 0.87931 -0.01828 0.06358 0.00869 637.81503 -573.25611 852.47304 -0.00080 0.00000 0.00000 0.00000 - C 1.70677 3.67778 1.81853 0.03555 -0.05543 -0.06430 -151.89900 -979.82220 394.37692 -0.00386 0.00000 0.00000 0.00000 - C 2.61339 4.53480 2.60896 0.01656 -0.01709 0.03856 -222.35808 -362.53119 -1231.21007 0.01051 0.00000 0.00000 0.00000 - C 3.54586 1.82738 1.74585 -0.01227 -0.02767 0.00223 1108.60900 -785.74988 774.92628 -0.00280 0.00000 0.00000 0.00000 - C 4.40715 2.71116 2.65220 -0.02887 0.03034 -0.04113 1700.16709 976.30625 1470.87591 0.02451 0.00000 0.00000 0.00000 - C 3.46815 -0.00320 -0.01645 0.00104 0.01187 -0.01179 21.77114 -665.95149 984.66270 -0.01977 0.00000 0.00000 0.00000 - C 4.42327 0.96875 0.79572 -0.05693 -0.07369 0.08734 50.13351 -555.26410 -1822.74884 0.00586 0.00000 0.00000 0.00000 -16 -time= 600.000 (fs) Energy= -92.28136 (Hartree) Temperature= 1017.702 (Given Temp.= 633.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05586 3.55339 3.63391 -0.02748 -0.02253 -0.00256 -237.48601 386.76314 -816.75417 0.00893 0.00000 0.00000 0.00000 - C 0.92698 4.45669 4.45473 0.02506 -0.00951 0.01038 13.60365 562.17144 -476.46770 -0.00040 0.00000 0.00000 0.00000 - C 0.11315 1.76869 1.82942 -0.04670 0.00577 -0.02830 532.60376 151.63710 -209.26785 0.00411 0.00000 0.00000 0.00000 - C 0.99152 2.68118 2.76883 -0.04337 0.01012 -0.02935 -273.48044 139.10865 606.60666 -0.01025 0.00000 0.00000 0.00000 - C 1.87676 -0.09740 1.82528 -0.04894 0.04430 -0.04318 -77.12804 -796.61292 967.64172 -0.01034 0.00000 0.00000 0.00000 - C 2.71432 0.83526 2.69389 0.04168 -0.01573 -0.01187 -1984.85452 1842.18995 -1082.83559 -0.00687 0.00000 0.00000 0.00000 - C 1.80680 1.67069 3.56974 0.02094 0.05647 -0.04711 554.70792 -855.17904 -833.88313 0.01073 0.00000 0.00000 0.00000 - C 2.64728 2.52922 4.43355 0.07587 0.04594 0.05218 -903.48066 1198.13175 -763.05065 -0.00701 0.00000 0.00000 0.00000 - C 1.65838 1.86786 -0.10810 0.08393 -0.05977 0.08357 -421.91150 509.25001 1144.60897 -0.00063 0.00000 0.00000 0.00000 - C 2.62184 2.64615 0.88794 -0.01741 0.06166 0.00666 545.08969 -297.44131 863.34684 0.00033 0.00000 0.00000 0.00000 - C 1.70675 3.66601 1.81974 0.03565 -0.05123 -0.06885 -2.33764 -1177.11204 121.15475 -0.00256 0.00000 0.00000 0.00000 - C 2.61191 4.53058 2.59857 0.01607 -0.01329 0.04859 -148.11000 -421.53649 -1038.12327 0.00775 0.00000 0.00000 0.00000 - C 3.55612 1.81862 1.75347 -0.01623 -0.01394 -0.00609 1026.68872 -875.58290 761.72216 -0.00553 0.00000 0.00000 0.00000 - C 4.42248 2.72188 2.66481 -0.04449 0.01469 -0.04158 1533.41264 1071.65914 1260.77686 0.02426 0.00000 0.00000 0.00000 - C 3.46841 -0.00918 -0.00737 -0.00325 0.02248 -0.02574 25.68695 -598.14976 908.24669 -0.01601 0.00000 0.00000 0.00000 - C 4.42144 0.96035 0.78158 -0.05225 -0.07603 0.10222 -183.00452 -839.29672 -1413.72229 0.00348 0.00000 0.00000 0.00000 -16 -time= 601.000 (fs) Energy= -92.27726 (Hartree) Temperature= 890.703 (Given Temp.= 632.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05244 3.55622 3.62589 -0.03152 -0.01425 0.00247 -341.80055 283.30657 -801.76953 0.00753 0.00000 0.00000 0.00000 - C 0.92814 4.46175 4.45054 0.02055 -0.01636 0.01284 115.44616 506.29956 -419.27220 0.00090 0.00000 0.00000 0.00000 - C 0.11641 1.77040 1.82624 -0.05119 0.00737 -0.02802 326.33130 170.61415 -317.75162 0.00279 0.00000 0.00000 0.00000 - C 0.98710 2.68295 2.77352 -0.03939 0.00415 -0.03563 -441.38743 176.16923 468.69144 -0.00852 0.00000 0.00000 0.00000 - C 1.87402 -0.10331 1.83290 -0.04777 0.05922 -0.05255 -273.75173 -591.58719 762.31687 -0.00967 0.00000 0.00000 0.00000 - C 2.69678 0.85247 2.68292 0.06163 -0.03561 -0.00733 -1753.85267 1721.56874 -1097.54377 -0.00372 0.00000 0.00000 0.00000 - C 1.81303 1.66470 3.55974 0.00400 0.07008 -0.03593 623.09655 -598.80605 -999.74381 0.00812 0.00000 0.00000 0.00000 - C 2.64162 2.54270 4.42828 0.08238 0.02872 0.05700 -566.55428 1348.40931 -526.86600 -0.00766 0.00000 0.00000 0.00000 - C 1.65771 1.87037 -0.09360 0.09101 -0.05892 0.07419 -67.00514 250.41455 1449.81314 0.00060 0.00000 0.00000 0.00000 - C 2.62642 2.64578 0.89658 -0.01500 0.05697 0.00458 457.65829 -37.11455 864.14726 0.00115 0.00000 0.00000 0.00000 - C 1.70818 3.65252 1.81811 0.03455 -0.04561 -0.06919 143.09548 -1349.25147 -162.58983 -0.00079 0.00000 0.00000 0.00000 - C 2.61113 4.52596 2.59049 0.01524 -0.01012 0.05548 -77.91254 -462.52343 -808.07754 0.00451 0.00000 0.00000 0.00000 - C 3.56541 1.80957 1.76061 -0.01993 -0.00085 -0.01327 929.23831 -905.21428 713.73297 -0.00739 0.00000 0.00000 0.00000 - C 4.43553 2.73287 2.67534 -0.05585 -0.00341 -0.03754 1305.32661 1098.61391 1052.97047 0.02274 0.00000 0.00000 0.00000 - C 3.46852 -0.01406 0.00039 -0.00642 0.03171 -0.03760 11.90707 -488.08313 775.74598 -0.01122 0.00000 0.00000 0.00000 - C 4.41754 0.94913 0.77205 -0.04302 -0.07342 0.10949 -389.83545 -1122.81592 -953.80383 0.00064 0.00000 0.00000 0.00000 -16 -time= 602.000 (fs) Energy= -92.27618 (Hartree) Temperature= 800.193 (Given Temp.= 632.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04785 3.55839 3.61823 -0.03365 -0.00575 0.00693 -458.93295 216.34203 -765.82743 0.00611 0.00000 0.00000 0.00000 - C 0.93009 4.46599 4.44700 0.01475 -0.02286 0.01516 195.53998 423.66156 -353.37975 0.00221 0.00000 0.00000 0.00000 - C 0.11749 1.77235 1.82203 -0.05337 0.00872 -0.02581 107.83799 195.24098 -421.35747 0.00183 0.00000 0.00000 0.00000 - C 0.98123 2.68482 2.77661 -0.03430 -0.00206 -0.04193 -587.35384 187.49211 308.99775 -0.00715 0.00000 0.00000 0.00000 - C 1.86943 -0.10663 1.83815 -0.04449 0.07184 -0.06026 -459.17350 -331.64450 524.42174 -0.00882 0.00000 0.00000 0.00000 - C 2.68231 0.86769 2.67200 0.07695 -0.05236 -0.00457 -1446.88559 1521.74616 -1092.02669 -0.00034 0.00000 0.00000 0.00000 - C 1.81923 1.66176 3.54860 -0.01412 0.07934 -0.01987 619.65555 -294.48477 -1113.70316 0.00524 0.00000 0.00000 0.00000 - C 2.63949 2.55692 4.42550 0.08405 0.01212 0.05791 -213.12224 1422.25489 -277.86940 -0.00784 0.00000 0.00000 0.00000 - C 1.66077 1.87039 -0.07655 0.09298 -0.05346 0.06121 305.60685 2.76365 1705.57605 0.00143 0.00000 0.00000 0.00000 - C 2.63024 2.64774 0.90514 -0.01119 0.04995 0.00212 382.18028 195.92474 855.40855 0.00164 0.00000 0.00000 0.00000 - C 1.71097 3.63760 1.81373 0.03212 -0.03851 -0.06522 279.28485 -1491.59843 -438.63616 0.00119 0.00000 0.00000 0.00000 - C 2.61100 4.52107 2.58493 0.01411 -0.00760 0.05916 -13.24527 -488.84128 -556.28827 0.00102 0.00000 0.00000 0.00000 - C 3.57360 1.80077 1.76698 -0.02294 0.01071 -0.01889 818.65355 -879.64934 637.20704 -0.00871 0.00000 0.00000 0.00000 - C 4.44590 2.74336 2.68401 -0.06261 -0.02258 -0.03000 1036.57959 1049.71374 866.84445 0.02046 0.00000 0.00000 0.00000 - C 3.46838 -0.01750 0.00637 -0.00838 0.03893 -0.04685 -14.42210 -343.38903 598.24006 -0.00617 0.00000 0.00000 0.00000 - C 4.41202 0.93527 0.76727 -0.03030 -0.06641 0.10982 -552.20315 -1385.53250 -477.60730 -0.00211 0.00000 0.00000 0.00000 -16 -time= 603.000 (fs) Energy= -92.27886 (Hartree) Temperature= 758.566 (Given Temp.= 632.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04204 3.56025 3.61111 -0.03370 0.00217 0.01044 -580.68027 185.86487 -712.28485 0.00458 0.00000 0.00000 0.00000 - C 0.93259 4.46916 4.44421 0.00805 -0.02854 0.01758 249.21128 316.84724 -279.88336 0.00351 0.00000 0.00000 0.00000 - C 0.11636 1.77459 1.81690 -0.05350 0.00964 -0.02217 -112.62512 224.30367 -512.27082 0.00140 0.00000 0.00000 0.00000 - C 0.97416 2.68655 2.77789 -0.02865 -0.00798 -0.04784 -707.53131 172.97967 128.64177 -0.00606 0.00000 0.00000 0.00000 - C 1.86318 -0.10692 1.84077 -0.03973 0.08122 -0.06580 -624.97560 -28.63703 262.45661 -0.00828 0.00000 0.00000 0.00000 - C 2.67144 0.88028 2.66125 0.08674 -0.06487 -0.00256 -1086.48698 1258.99431 -1074.58515 0.00324 0.00000 0.00000 0.00000 - C 1.82465 1.66214 3.53703 -0.03097 0.08363 -0.00161 542.05263 37.82936 -1157.79341 0.00228 0.00000 0.00000 0.00000 - C 2.64085 2.57117 4.42517 0.08107 -0.00283 0.05544 135.78353 1425.01229 -33.00040 -0.00754 0.00000 0.00000 0.00000 - C 1.66750 1.86825 -0.05756 0.09058 -0.04482 0.04571 673.84881 -214.74629 1898.98197 0.00203 0.00000 0.00000 0.00000 - C 2.63349 2.65166 0.91350 -0.00632 0.04104 -0.00102 324.24742 392.63720 836.29694 0.00195 0.00000 0.00000 0.00000 - C 1.71498 3.62161 1.80684 0.02820 -0.02989 -0.05707 400.86948 -1599.41231 -689.26049 0.00300 0.00000 0.00000 0.00000 - C 2.61144 4.51603 2.58196 0.01281 -0.00554 0.05979 44.65774 -503.76769 -297.19681 -0.00241 0.00000 0.00000 0.00000 - C 3.58059 1.79270 1.77238 -0.02492 0.02010 -0.02257 698.66405 -807.31720 539.82469 -0.00958 0.00000 0.00000 0.00000 - C 4.45338 2.75260 2.69118 -0.06492 -0.04096 -0.02067 748.12996 923.51995 716.73209 0.01760 0.00000 0.00000 0.00000 - C 3.46790 -0.01924 0.01025 -0.00911 0.04359 -0.05299 -47.92313 -173.83311 388.42501 -0.00155 0.00000 0.00000 0.00000 - C 4.40544 0.91917 0.76712 -0.01571 -0.05564 0.10435 -657.24249 -1610.27494 -15.08379 -0.00419 0.00000 0.00000 0.00000 -16 -time= 604.000 (fs) Energy= -92.28529 (Hartree) Temperature= 767.500 (Given Temp.= 631.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03506 3.56213 3.60465 -0.03157 0.00882 0.01262 -698.34517 188.39443 -645.87950 0.00289 0.00000 0.00000 0.00000 - C 0.93532 4.47106 4.44222 0.00101 -0.03276 0.02018 273.66059 190.18336 -198.81790 0.00469 0.00000 0.00000 0.00000 - C 0.11310 1.77715 1.81105 -0.05183 0.00987 -0.01734 -326.37572 255.93778 -585.07333 0.00152 0.00000 0.00000 0.00000 - C 0.96615 2.68790 2.77720 -0.02303 -0.01310 -0.05295 -800.41303 134.70027 -69.90382 -0.00498 0.00000 0.00000 0.00000 - C 1.85553 -0.10389 1.84064 -0.03415 0.08641 -0.06883 -765.68617 302.44337 -13.56314 -0.00806 0.00000 0.00000 0.00000 - C 2.66447 0.88981 2.65076 0.09046 -0.07206 -0.00007 -697.60434 953.24754 -1048.94124 0.00661 0.00000 0.00000 0.00000 - C 1.82863 1.66590 3.52577 -0.04419 0.08253 0.01608 398.10945 376.49564 -1125.51871 -0.00043 0.00000 0.00000 0.00000 - C 2.64545 2.58483 4.42711 0.07354 -0.01519 0.05012 460.88599 1365.97444 193.75629 -0.00683 0.00000 0.00000 0.00000 - C 1.67770 1.86435 -0.03734 0.08459 -0.03473 0.02881 1019.69255 -389.89734 2021.81321 0.00251 0.00000 0.00000 0.00000 - C 2.63636 2.65713 0.92154 -0.00059 0.03069 -0.00502 287.78728 546.34923 804.54023 0.00242 0.00000 0.00000 0.00000 - C 1.72001 3.60493 1.79785 0.02275 -0.01993 -0.04512 502.19326 -1667.75574 -898.09967 0.00434 0.00000 0.00000 0.00000 - C 2.61240 4.51093 2.58152 0.01148 -0.00378 0.05769 95.24986 -509.60978 -43.94012 -0.00567 0.00000 0.00000 0.00000 - C 3.58633 1.78571 1.77668 -0.02564 0.02691 -0.02430 574.09303 -698.78022 430.33621 -0.01004 0.00000 0.00000 0.00000 - C 4.45797 2.75986 2.69727 -0.06312 -0.05658 -0.01145 459.29997 726.14301 609.06348 0.01417 0.00000 0.00000 0.00000 - C 3.46707 -0.01915 0.01186 -0.00863 0.04524 -0.05576 -83.34344 9.10642 160.30790 0.00235 0.00000 0.00000 0.00000 - C 4.39845 0.90134 0.77122 -0.00090 -0.04192 0.09455 -699.20412 -1782.93239 409.92009 -0.00548 0.00000 0.00000 0.00000 -16 -time= 605.000 (fs) Energy= -92.29482 (Hartree) Temperature= 819.441 (Given Temp.= 631.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02703 3.56431 3.59893 -0.02725 0.01361 0.01326 -803.00195 217.73747 -572.45478 0.00095 0.00000 0.00000 0.00000 - C 0.93801 4.47157 4.44112 -0.00587 -0.03487 0.02263 268.45123 50.46907 -109.86138 0.00551 0.00000 0.00000 0.00000 - C 0.10784 1.78003 1.80470 -0.04854 0.00920 -0.01163 -526.01295 287.27825 -635.51280 0.00208 0.00000 0.00000 0.00000 - C 0.95748 2.68867 2.77437 -0.01791 -0.01701 -0.05660 -866.92651 76.76781 -282.53629 -0.00377 0.00000 0.00000 0.00000 - C 1.84674 -0.09746 1.83771 -0.02823 0.08673 -0.06868 -878.56657 643.29037 -292.64278 -0.00793 0.00000 0.00000 0.00000 - C 2.66141 0.89609 2.64063 0.08785 -0.07324 0.00370 -306.30329 627.91312 -1013.45799 0.00920 0.00000 0.00000 0.00000 - C 1.83068 1.67289 3.51555 -0.05209 0.07607 0.03099 204.95650 699.06548 -1021.79365 -0.00258 0.00000 0.00000 0.00000 - C 2.65290 2.59741 4.43102 0.06176 -0.02407 0.04221 744.11579 1257.79171 391.07620 -0.00579 0.00000 0.00000 0.00000 - C 1.69099 1.85917 -0.01663 0.07566 -0.02478 0.01177 1328.86479 -517.94671 2070.52980 0.00299 0.00000 0.00000 0.00000 - C 2.63912 2.66365 0.92912 0.00571 0.01936 -0.00996 275.58781 652.46182 757.06209 0.00306 0.00000 0.00000 0.00000 - C 1.72578 3.58801 1.78735 0.01579 -0.00888 -0.02990 577.57328 -1692.29796 -1050.80609 0.00508 0.00000 0.00000 0.00000 - C 2.61378 4.50586 2.58344 0.01024 -0.00209 0.05322 138.61657 -507.80043 192.21211 -0.00850 0.00000 0.00000 0.00000 - C 3.59083 1.78005 1.77985 -0.02494 0.03082 -0.02404 450.34663 -565.81892 317.17943 -0.00987 0.00000 0.00000 0.00000 - C 4.45984 2.76457 2.70269 -0.05771 -0.06777 -0.00409 187.14090 471.44221 542.06159 0.01017 0.00000 0.00000 0.00000 - C 3.46591 -0.01722 0.01114 -0.00695 0.04361 -0.05497 -115.64484 192.56782 -71.57199 0.00551 0.00000 0.00000 0.00000 - C 4.39166 0.88241 0.77902 0.01284 -0.02624 0.08146 -679.19737 -1892.92112 780.51653 -0.00610 0.00000 0.00000 0.00000 -16 -time= 606.000 (fs) Energy= -92.30608 (Hartree) Temperature= 898.261 (Given Temp.= 631.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01817 3.56696 3.59394 -0.02090 0.01627 0.01240 -885.86939 265.34917 -498.53740 -0.00131 0.00000 0.00000 0.00000 - C 0.94036 4.47063 4.44098 -0.01210 -0.03437 0.02442 235.20040 -93.08404 -13.93758 0.00568 0.00000 0.00000 0.00000 - C 0.10079 1.78317 1.79809 -0.04365 0.00736 -0.00515 -705.03119 314.53718 -660.48952 0.00279 0.00000 0.00000 0.00000 - C 0.94839 2.68871 2.76935 -0.01358 -0.01943 -0.05837 -909.63780 4.88898 -502.51457 -0.00226 0.00000 0.00000 0.00000 - C 1.83711 -0.08773 1.83210 -0.02223 0.08173 -0.06501 -962.79941 973.14606 -561.33422 -0.00762 0.00000 0.00000 0.00000 - C 2.66202 0.89918 2.63100 0.07914 -0.06836 0.00901 61.14658 308.41871 -963.02300 0.01058 0.00000 0.00000 0.00000 - C 1.83054 1.68273 3.50695 -0.05397 0.06469 0.04209 -13.88740 983.70435 -860.21754 -0.00401 0.00000 0.00000 0.00000 - C 2.66259 2.60857 4.43651 0.04607 -0.02904 0.03191 969.06183 1116.14011 549.13593 -0.00451 0.00000 0.00000 0.00000 - C 1.70689 1.85316 0.00383 0.06427 -0.01614 -0.00435 1589.94840 -600.70783 2046.50560 0.00346 0.00000 0.00000 0.00000 - C 2.64201 2.67073 0.93602 0.01230 0.00757 -0.01570 289.11308 708.30255 690.44686 0.00382 0.00000 0.00000 0.00000 - C 1.73200 3.57131 1.77599 0.00762 0.00281 -0.01231 621.57328 -1669.66823 -1135.60463 0.00530 0.00000 0.00000 0.00000 - C 2.61553 4.50087 2.58746 0.00911 -0.00033 0.04683 175.32117 -498.74733 401.91859 -0.01065 0.00000 0.00000 0.00000 - C 3.59416 1.77584 1.78194 -0.02297 0.03186 -0.02190 333.26209 -421.03637 208.66233 -0.00877 0.00000 0.00000 0.00000 - C 4.45931 2.76637 2.70776 -0.04934 -0.07360 0.00023 -53.92568 179.62121 506.76034 0.00575 0.00000 0.00000 0.00000 - C 3.46451 -0.01359 0.00822 -0.00404 0.03864 -0.05053 -139.95317 362.94323 -292.23684 0.00806 0.00000 0.00000 0.00000 - C 4.38562 0.86307 0.78987 0.02453 -0.00932 0.06586 -603.52281 -1933.80773 1084.46566 -0.00631 0.00000 0.00000 0.00000 -16 -time= 607.000 (fs) Energy= -92.31718 (Hartree) Temperature= 980.031 (Given Temp.= 630.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00878 3.57018 3.58964 -0.01278 0.01652 0.01024 -938.92899 321.79545 -430.12203 -0.00396 0.00000 0.00000 0.00000 - C 0.94213 4.46834 4.44184 -0.01736 -0.03086 0.02497 177.53887 -229.37747 85.84471 0.00536 0.00000 0.00000 0.00000 - C 0.09222 1.78650 1.79152 -0.03725 0.00416 0.00190 -856.98887 333.00696 -657.50136 0.00332 0.00000 0.00000 0.00000 - C 0.93907 2.68797 2.76213 -0.01028 -0.02026 -0.05790 -932.14316 -74.26462 -721.31877 -0.00034 0.00000 0.00000 0.00000 - C 1.82693 -0.07503 1.82405 -0.01600 0.07138 -0.05762 -1018.50042 1269.91088 -804.96035 -0.00693 0.00000 0.00000 0.00000 - C 2.66582 0.89937 2.62208 0.06521 -0.05796 0.01535 380.22660 19.68425 -891.66137 0.01089 0.00000 0.00000 0.00000 - C 1.82822 1.69484 3.50037 -0.05029 0.04932 0.04923 -232.58840 1210.89944 -658.25858 -0.00481 0.00000 0.00000 0.00000 - C 2.67380 2.61815 4.44310 0.02720 -0.02987 0.01956 1121.21530 958.00792 659.11041 -0.00323 0.00000 0.00000 0.00000 - C 1.72483 1.84671 0.02339 0.05091 -0.00963 -0.01858 1793.65277 -644.71246 1955.41864 0.00346 0.00000 0.00000 0.00000 - C 2.64530 2.67787 0.94204 0.01885 -0.00398 -0.02192 328.59682 713.48005 602.03829 0.00491 0.00000 0.00000 0.00000 - C 1.73830 3.55533 1.76454 -0.00119 0.01447 0.00638 630.08595 -1598.31624 -1144.61834 0.00523 0.00000 0.00000 0.00000 - C 2.61759 4.49605 2.59324 0.00800 0.00165 0.03909 205.92586 -482.22179 577.75734 -0.01210 0.00000 0.00000 0.00000 - C 3.59644 1.77308 1.78306 -0.01976 0.03019 -0.01817 227.93991 -276.62261 112.38473 -0.00701 0.00000 0.00000 0.00000 - C 4.45678 2.76511 2.71265 -0.03884 -0.07393 0.00109 -252.36202 -125.75570 489.60567 0.00144 0.00000 0.00000 0.00000 - C 3.46300 -0.00852 0.00335 0.00013 0.03057 -0.04257 -151.38224 506.70041 -486.73647 0.01017 0.00000 0.00000 0.00000 - C 4.38080 0.84405 0.80300 0.03366 0.00843 0.04830 -482.28797 -1902.21445 1313.01747 -0.00640 0.00000 0.00000 0.00000 -16 -time= 608.000 (fs) Energy= -92.32604 (Hartree) Temperature= 1037.315 (Given Temp.= 630.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00077 3.57395 3.58592 -0.00340 0.01454 0.00712 -955.64174 376.69051 -372.29307 -0.00687 0.00000 0.00000 0.00000 - C 0.94314 4.46488 4.44368 -0.02149 -0.02427 0.02368 100.41548 -346.02349 184.10128 0.00465 0.00000 0.00000 0.00000 - C 0.08246 1.78987 1.78527 -0.02943 -0.00034 0.00928 -976.05189 337.35615 -624.97802 0.00333 0.00000 0.00000 0.00000 - C 0.92968 2.68643 2.75284 -0.00788 -0.01950 -0.05503 -938.94611 -153.71739 -929.00119 0.00202 0.00000 0.00000 0.00000 - C 1.81648 -0.05991 1.81396 -0.00931 0.05611 -0.04648 -1045.29661 1511.84818 -1008.37484 -0.00569 0.00000 0.00000 0.00000 - C 2.67212 0.89721 2.61412 0.04734 -0.04333 0.02191 630.46966 -216.27608 -795.77945 0.01041 0.00000 0.00000 0.00000 - C 1.82394 1.70849 3.49603 -0.04219 0.03145 0.05298 -427.93476 1365.54676 -433.69485 -0.00525 0.00000 0.00000 0.00000 - C 2.68569 2.62616 4.45024 0.00614 -0.02670 0.00551 1189.46121 800.86518 713.90505 -0.00199 0.00000 0.00000 0.00000 - C 1.74415 1.84012 0.04146 0.03597 -0.00551 -0.03041 1932.87887 -659.66433 1806.89482 0.00288 0.00000 0.00000 0.00000 - C 2.64922 2.68457 0.94695 0.02489 -0.01459 -0.02800 392.70929 670.54271 490.71934 0.00623 0.00000 0.00000 0.00000 - C 1.74431 3.54053 1.75379 -0.00991 0.02522 0.02478 601.60238 -1479.73808 -1075.64776 0.00486 0.00000 0.00000 0.00000 - C 2.61990 4.49147 2.60039 0.00675 0.00393 0.03049 230.60198 -457.51997 714.84562 -0.01277 0.00000 0.00000 0.00000 - C 3.59784 1.77164 1.78341 -0.01553 0.02612 -0.01316 139.18848 -143.84145 34.61211 -0.00460 0.00000 0.00000 0.00000 - C 4.45278 2.76090 2.71741 -0.02718 -0.06921 -0.00120 -400.53024 -421.01536 475.84251 -0.00244 0.00000 0.00000 0.00000 - C 3.46155 -0.00241 -0.00306 0.00554 0.01986 -0.03159 -145.23477 611.68170 -641.04512 0.01191 0.00000 0.00000 0.00000 - C 4.37752 0.82608 0.81760 0.03996 0.02628 0.02948 -327.69122 -1796.73503 1459.89356 -0.00669 0.00000 0.00000 0.00000 -16 -time= 609.000 (fs) Energy= -92.33099 (Hartree) Temperature= 1046.453 (Given Temp.= 630.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01009 3.57815 3.58263 0.00675 0.01062 0.00351 -931.95880 420.80586 -328.64333 -0.00965 0.00000 0.00000 0.00000 - C 0.94323 4.46057 4.44641 -0.02453 -0.01486 0.02022 9.30255 -430.80891 273.03349 0.00369 0.00000 0.00000 0.00000 - C 0.07189 1.79310 1.77964 -0.02067 -0.00593 0.01652 -1057.08402 322.70972 -562.65886 0.00275 0.00000 0.00000 0.00000 - C 0.92033 2.68417 2.74169 -0.00625 -0.01748 -0.04978 -934.09663 -226.72784 -1115.42388 0.00452 0.00000 0.00000 0.00000 - C 1.80605 -0.04311 1.80239 -0.00167 0.03671 -0.03205 -1042.06587 1679.88571 -1157.03007 -0.00393 0.00000 0.00000 0.00000 - C 2.68010 0.89338 2.60737 0.02714 -0.02592 0.02754 797.52253 -383.41534 -675.54118 0.00944 0.00000 0.00000 0.00000 - C 1.81812 1.72289 3.49401 -0.03136 0.01282 0.05406 -582.19264 1439.37080 -201.76856 -0.00547 0.00000 0.00000 0.00000 - C 2.69737 2.63277 4.45733 -0.01596 -0.02016 -0.00943 1167.57532 661.18773 708.36610 -0.00072 0.00000 0.00000 0.00000 - C 1.76418 1.83356 0.05758 0.02016 -0.00342 -0.03975 2002.71127 -656.10119 1612.82437 0.00174 0.00000 0.00000 0.00000 - C 2.65400 2.69043 0.95053 0.02983 -0.02345 -0.03326 478.10573 585.06777 358.11649 0.00754 0.00000 0.00000 0.00000 - C 1.74969 3.52734 1.74446 -0.01766 0.03425 0.04146 537.74644 -1319.42487 -932.78354 0.00412 0.00000 0.00000 0.00000 - C 2.62239 4.48724 2.60849 0.00518 0.00641 0.02161 248.82779 -423.63353 810.51664 -0.01257 0.00000 0.00000 0.00000 - C 3.59854 1.77131 1.78321 -0.01060 0.02016 -0.00732 70.69119 -32.33510 -19.91047 -0.00186 0.00000 0.00000 0.00000 - C 4.44783 2.75405 2.72193 -0.01537 -0.06051 -0.00591 -495.02167 -685.04031 452.45210 -0.00562 0.00000 0.00000 0.00000 - C 3.46037 0.00427 -0.01050 0.01209 0.00740 -0.01834 -117.16105 668.12514 -743.75219 0.01316 0.00000 0.00000 0.00000 - C 4.37599 0.80989 0.83282 0.04332 0.04327 0.01041 -152.90215 -1619.66565 1522.20291 -0.00714 0.00000 0.00000 0.00000 -16 -time= 610.000 (fs) Energy= -92.33137 (Hartree) Temperature= 995.666 (Given Temp.= 629.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01876 3.58262 3.57962 0.01702 0.00514 -0.00026 -866.44695 446.55922 -300.80991 -0.01204 0.00000 0.00000 0.00000 - C 0.94233 4.45584 4.44985 -0.02670 -0.00341 0.01459 -90.51340 -473.25412 343.84836 0.00292 0.00000 0.00000 0.00000 - C 0.06091 1.79596 1.77492 -0.01161 -0.01212 0.02296 -1097.47204 285.47084 -472.51982 0.00188 0.00000 0.00000 0.00000 - C 0.91112 2.68129 2.72898 -0.00500 -0.01458 -0.04227 -921.13201 -288.19036 -1271.06881 0.00666 0.00000 0.00000 0.00000 - C 1.79599 -0.02552 1.79000 0.00693 0.01466 -0.01523 -1006.09879 1759.55550 -1239.14341 -0.00185 0.00000 0.00000 0.00000 - C 2.68884 0.88865 2.60200 0.00621 -0.00748 0.03163 874.58254 -472.61622 -536.13242 0.00840 0.00000 0.00000 0.00000 - C 1.81126 1.73721 3.49427 -0.01956 -0.00486 0.05309 -685.36558 1432.17326 25.55574 -0.00549 0.00000 0.00000 0.00000 - C 2.70792 2.63830 4.46374 -0.03740 -0.01131 -0.02425 1054.86497 552.42443 641.20651 0.00036 0.00000 0.00000 0.00000 - C 1.78420 1.82713 0.07144 0.00410 -0.00269 -0.04682 2001.95903 -642.96923 1385.71512 -0.00002 0.00000 0.00000 0.00000 - C 2.65980 2.69509 0.95262 0.03302 -0.02991 -0.03690 579.14988 466.08306 208.86295 0.00857 0.00000 0.00000 0.00000 - C 1.75413 3.51607 1.73720 -0.02362 0.04082 0.05501 444.03116 -1126.49454 -726.44546 0.00321 0.00000 0.00000 0.00000 - C 2.62498 4.48343 2.61714 0.00326 0.00893 0.01290 259.47812 -380.26492 864.84873 -0.01186 0.00000 0.00000 0.00000 - C 3.59879 1.77182 1.78272 -0.00536 0.01292 -0.00117 24.75284 50.65462 -48.58870 0.00083 0.00000 0.00000 0.00000 - C 4.44246 2.74503 2.72603 -0.00421 -0.04917 -0.01193 -537.03501 -901.91999 410.04253 -0.00794 0.00000 0.00000 0.00000 - C 3.45974 0.01098 -0.01837 0.01940 -0.00576 -0.00395 -63.47890 670.65964 -787.33677 0.01410 0.00000 0.00000 0.00000 - C 4.37628 0.79611 0.84784 0.04406 0.05853 -0.00781 28.72412 -1377.87118 1501.96535 -0.00774 0.00000 0.00000 0.00000 -16 -time= 611.000 (fs) Energy= -92.32773 (Hartree) Temperature= 889.852 (Given Temp.= 629.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02637 3.58710 3.57673 0.02679 -0.00126 -0.00382 -760.75981 448.37798 -288.91776 -0.01379 0.00000 0.00000 0.00000 - C 0.94038 4.45117 4.45373 -0.02811 0.00901 0.00729 -194.81337 -466.79526 388.31776 0.00252 0.00000 0.00000 0.00000 - C 0.04993 1.79820 1.77132 -0.00308 -0.01828 0.02786 -1097.76027 224.32727 -359.35789 0.00107 0.00000 0.00000 0.00000 - C 0.90210 2.67794 2.71510 -0.00379 -0.01121 -0.03265 -902.19752 -334.83604 -1387.75757 0.00799 0.00000 0.00000 0.00000 - C 1.78664 -0.00808 1.77752 0.01601 -0.00809 0.00254 -935.28257 1743.87197 -1247.81379 0.00045 0.00000 0.00000 0.00000 - C 2.69747 0.88382 2.59815 -0.01392 0.01045 0.03386 862.27463 -482.63214 -385.15264 0.00749 0.00000 0.00000 0.00000 - C 1.80391 1.75072 3.49666 -0.00827 -0.02026 0.05049 -735.41321 1351.49036 239.37377 -0.00535 0.00000 0.00000 0.00000 - C 2.71650 2.64313 4.46890 -0.05658 -0.00159 -0.03772 858.38419 483.14310 515.83201 0.00108 0.00000 0.00000 0.00000 - C 1.80353 1.82086 0.08281 -0.01161 -0.00264 -0.05187 1933.00408 -626.33602 1137.22686 -0.00209 0.00000 0.00000 0.00000 - C 2.66667 2.69834 0.95312 0.03386 -0.03349 -0.03830 687.89956 325.24339 50.76127 0.00906 0.00000 0.00000 0.00000 - C 1.75743 3.50694 1.73247 -0.02703 0.04455 0.06433 329.36205 -913.17365 -472.75843 0.00213 0.00000 0.00000 0.00000 - C 2.62760 4.48015 2.62594 0.00101 0.01115 0.00488 261.48009 -327.84004 880.23102 -0.01088 0.00000 0.00000 0.00000 - C 3.59881 1.77283 1.78221 -0.00023 0.00509 0.00470 1.88885 100.85303 -51.12635 0.00325 0.00000 0.00000 0.00000 - C 4.43714 2.73441 2.72948 0.00576 -0.03650 -0.01813 -531.29300 -1062.33087 344.35961 -0.00963 0.00000 0.00000 0.00000 - C 3.45992 0.01717 -0.02606 0.02690 -0.01852 0.01037 17.59918 618.81036 -769.60843 0.01496 0.00000 0.00000 0.00000 - C 4.37834 0.78529 0.86190 0.04268 0.07129 -0.02412 205.62712 -1082.17340 1406.39055 -0.00827 0.00000 0.00000 0.00000 -16 -time= 612.000 (fs) Energy= -92.32174 (Hartree) Temperature= 749.636 (Given Temp.= 629.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03256 3.59134 3.57382 0.03539 -0.00791 -0.00706 -619.19552 423.72264 -291.62921 -0.01464 0.00000 0.00000 0.00000 - C 0.93738 4.44707 4.45774 -0.02880 0.02110 -0.00095 -300.04560 -409.83189 400.86303 0.00255 0.00000 0.00000 0.00000 - C 0.03931 1.79961 1.76901 0.00400 -0.02349 0.03041 -1062.24264 140.65396 -230.88280 0.00033 0.00000 0.00000 0.00000 - C 0.89332 2.67428 2.70051 -0.00226 -0.00775 -0.02127 -878.11571 -365.44545 -1458.94896 0.00845 0.00000 0.00000 0.00000 - C 1.77834 0.00827 1.76570 0.02473 -0.02962 0.01972 -829.69078 1634.88199 -1182.83575 0.00276 0.00000 0.00000 0.00000 - C 2.70515 0.87963 2.59584 -0.03182 0.02635 0.03449 768.13768 -419.18209 -231.27718 0.00671 0.00000 0.00000 0.00000 - C 1.79654 1.76283 3.50099 0.00135 -0.03240 0.04644 -736.77561 1210.47089 433.14427 -0.00520 0.00000 0.00000 0.00000 - C 2.72242 2.64768 4.47230 -0.07191 0.00770 -0.04850 591.90617 455.65000 340.78099 0.00158 0.00000 0.00000 0.00000 - C 1.82154 1.81477 0.09159 -0.02619 -0.00279 -0.05486 1801.29332 -609.52176 877.74041 -0.00423 0.00000 0.00000 0.00000 - C 2.67462 2.70010 0.95206 0.03216 -0.03410 -0.03719 794.61617 175.65761 -106.29114 0.00883 0.00000 0.00000 0.00000 - C 1.75948 3.50001 1.73055 -0.02753 0.04544 0.06871 205.52525 -692.95298 -191.81992 0.00099 0.00000 0.00000 0.00000 - C 2.63014 4.47747 2.63456 -0.00132 0.01258 -0.00205 254.02158 -268.31623 861.49639 -0.00967 0.00000 0.00000 0.00000 - C 3.59882 1.77400 1.78192 0.00436 -0.00264 0.00970 0.77610 117.09940 -29.81024 0.00536 0.00000 0.00000 0.00000 - C 4.43229 2.72278 2.73204 0.01438 -0.02368 -0.02368 -484.84029 -1163.35732 256.04315 -0.01083 0.00000 0.00000 0.00000 - C 3.46117 0.02234 -0.03300 0.03382 -0.02976 0.02328 125.50073 516.89286 -693.91279 0.01556 0.00000 0.00000 0.00000 - C 4.38203 0.77782 0.87437 0.03982 0.08101 -0.03760 369.12916 -746.42166 1247.33975 -0.00857 0.00000 0.00000 0.00000 -16 -time= 613.000 (fs) Energy= -92.31565 (Hartree) Temperature= 605.110 (Given Temp.= 628.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03704 3.59507 3.57075 0.04228 -0.01411 -0.00999 -448.72729 372.97507 -307.16390 -0.01461 0.00000 0.00000 0.00000 - C 0.93335 4.44401 4.46153 -0.02861 0.03136 -0.00901 -403.24788 -306.39807 379.36603 0.00306 0.00000 0.00000 0.00000 - C 0.02932 1.80000 1.76804 0.00881 -0.02696 0.03008 -999.05420 39.44443 -97.59878 -0.00036 0.00000 0.00000 0.00000 - C 0.88484 2.67048 2.68571 -0.00029 -0.00450 -0.00854 -848.40956 -380.60325 -1480.18997 0.00831 0.00000 0.00000 0.00000 - C 1.77141 0.02270 1.75519 0.03215 -0.04833 0.03499 -692.99027 1442.71006 -1050.61336 0.00477 0.00000 0.00000 0.00000 - C 2.71120 0.87669 2.59503 -0.04648 0.03907 0.03407 605.40963 -294.08862 -81.49686 0.00612 0.00000 0.00000 0.00000 - C 1.78955 1.77309 3.50701 0.00876 -0.04085 0.04109 -698.71022 1025.84526 601.80868 -0.00514 0.00000 0.00000 0.00000 - C 2.72517 2.65235 4.47360 -0.08224 0.01524 -0.05545 274.90825 466.59081 129.70331 0.00188 0.00000 0.00000 0.00000 - C 1.83770 1.80883 0.09776 -0.03902 -0.00267 -0.05598 1615.56311 -593.80289 617.16672 -0.00615 0.00000 0.00000 0.00000 - C 2.68351 2.70040 0.94954 0.02792 -0.03210 -0.03355 889.38680 29.98689 -251.81484 0.00796 0.00000 0.00000 0.00000 - C 1.76033 3.49522 1.73150 -0.02518 0.04398 0.06799 85.08638 -478.55817 94.56921 -0.00018 0.00000 0.00000 0.00000 - C 2.63251 4.47542 2.64271 -0.00339 0.01276 -0.00744 237.38509 -205.56846 815.13695 -0.00836 0.00000 0.00000 0.00000 - C 3.59900 1.77501 1.78202 0.00805 -0.00959 0.01331 18.31193 101.23144 10.81547 0.00719 0.00000 0.00000 0.00000 - C 4.42824 2.71070 2.73353 0.02173 -0.01162 -0.02784 -405.28512 -1207.58568 149.07813 -0.01162 0.00000 0.00000 0.00000 - C 3.46374 0.02607 -0.03869 0.03938 -0.03852 0.03369 256.65266 373.67272 -568.94736 0.01577 0.00000 0.00000 0.00000 - C 4.38717 0.77396 0.88478 0.03608 0.08723 -0.04760 513.72071 -385.85154 1040.18055 -0.00865 0.00000 0.00000 0.00000 -16 -time= 614.000 (fs) Energy= -92.31158 (Hartree) Temperature= 486.111 (Given Temp.= 628.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03962 3.59806 3.56741 0.04693 -0.01931 -0.01255 -257.93411 299.33085 -333.93121 -0.01392 0.00000 0.00000 0.00000 - C 0.92833 4.44235 4.46480 -0.02711 0.03862 -0.01593 -501.09129 -166.17280 326.20686 0.00391 0.00000 0.00000 0.00000 - C 0.02013 1.79929 1.76832 0.01090 -0.02809 0.02659 -919.29031 -71.40304 28.37340 -0.00093 0.00000 0.00000 0.00000 - C 0.87672 2.66666 2.67122 0.00224 -0.00159 0.00492 -812.08783 -382.07274 -1449.28755 0.00805 0.00000 0.00000 0.00000 - C 1.76609 0.03453 1.74656 0.03726 -0.06276 0.04697 -532.38830 1183.46878 -862.69113 0.00627 0.00000 0.00000 0.00000 - C 2.71511 0.87546 2.59562 -0.05709 0.04779 0.03318 390.74604 -123.22678 59.89682 0.00583 0.00000 0.00000 0.00000 - C 1.78323 1.78124 3.51443 0.01364 -0.04556 0.03434 -632.39757 815.25404 741.38548 -0.00522 0.00000 0.00000 0.00000 - C 2.72447 2.65742 4.47260 -0.08698 0.02006 -0.05793 -69.73056 507.48713 -100.16603 0.00191 0.00000 0.00000 0.00000 - C 1.85156 1.80305 0.10140 -0.04984 -0.00190 -0.05554 1386.43899 -578.45471 363.58960 -0.00772 0.00000 0.00000 0.00000 - C 2.69314 2.69938 0.94578 0.02173 -0.02816 -0.02793 962.98817 -101.21425 -376.28081 0.00673 0.00000 0.00000 0.00000 - C 1.76013 3.49243 1.73515 -0.02046 0.04100 0.06256 -20.48713 -279.68234 365.34453 -0.00142 0.00000 0.00000 0.00000 - C 2.63464 4.47397 2.65020 -0.00481 0.01123 -0.01106 213.18332 -144.99482 749.08325 -0.00704 0.00000 0.00000 0.00000 - C 3.59950 1.77559 1.78267 0.01060 -0.01516 0.01518 50.06560 57.87162 64.19697 0.00856 0.00000 0.00000 0.00000 - C 4.42525 2.69869 2.73383 0.02794 -0.00098 -0.03029 -299.49144 -1201.32855 29.98362 -0.01209 0.00000 0.00000 0.00000 - C 3.46778 0.02809 -0.04277 0.04297 -0.04408 0.04084 404.55379 201.33066 -407.53277 0.01557 0.00000 0.00000 0.00000 - C 4.39354 0.77380 0.89279 0.03192 0.08954 -0.05371 636.92265 -16.19304 801.82898 -0.00849 0.00000 0.00000 0.00000 -16 -time= 615.000 (fs) Energy= -92.31094 (Hartree) Temperature= 413.844 (Given Temp.= 628.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04019 3.60014 3.56371 0.04904 -0.02290 -0.01475 -56.85511 208.03542 -370.05747 -0.01273 0.00000 0.00000 0.00000 - C 0.92245 4.44232 4.46727 -0.02403 0.04196 -0.02080 -588.89259 -2.91170 247.67813 0.00491 0.00000 0.00000 0.00000 - C 0.01178 1.79747 1.76967 0.01017 -0.02664 0.02020 -835.11070 -182.05732 134.76771 -0.00135 0.00000 0.00000 0.00000 - C 0.86904 2.66294 2.65755 0.00523 0.00092 0.01862 -767.62731 -372.01919 -1366.20270 0.00781 0.00000 0.00000 0.00000 - C 1.76251 0.04331 1.74021 0.03906 -0.07190 0.05477 -358.46919 877.93205 -635.04647 0.00715 0.00000 0.00000 0.00000 - C 2.71654 0.87621 2.59754 -0.06329 0.05201 0.03236 142.86954 75.24666 191.57397 0.00569 0.00000 0.00000 0.00000 - C 1.77773 1.78719 3.52291 0.01609 -0.04683 0.02627 -549.65804 595.30476 848.09695 -0.00536 0.00000 0.00000 0.00000 - C 2.72029 2.66309 4.46930 -0.08599 0.02179 -0.05567 -418.43211 566.33885 -330.02578 0.00169 0.00000 0.00000 0.00000 - C 1.86281 1.79743 0.10263 -0.05836 -0.00026 -0.05374 1124.52936 -561.11416 123.20751 -0.00883 0.00000 0.00000 0.00000 - C 2.70323 2.69727 0.94105 0.01429 -0.02305 -0.02088 1008.96761 -210.84855 -472.75071 0.00532 0.00000 0.00000 0.00000 - C 1.75910 3.49141 1.74117 -0.01411 0.03733 0.05318 -102.31799 -101.82936 602.54308 -0.00260 0.00000 0.00000 0.00000 - C 2.63649 4.47303 2.65692 -0.00519 0.00791 -0.01284 184.49532 -93.41015 671.82202 -0.00574 0.00000 0.00000 0.00000 - C 3.60041 1.77553 1.78389 0.01183 -0.01886 0.01516 90.78247 -6.13905 122.89919 0.00943 0.00000 0.00000 0.00000 - C 4.42351 2.68716 2.73289 0.03333 0.00780 -0.03086 -173.40098 -1153.15932 -93.73888 -0.01218 0.00000 0.00000 0.00000 - C 3.47339 0.02823 -0.04501 0.04406 -0.04600 0.04430 560.78249 14.12669 -224.51758 0.01491 0.00000 0.00000 0.00000 - C 4.40092 0.77727 0.89829 0.02773 0.08774 -0.05565 738.33723 346.50438 549.75104 -0.00811 0.00000 0.00000 0.00000 -16 -time= 616.000 (fs) Energy= -92.31411 (Hartree) Temperature= 395.856 (Given Temp.= 627.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03875 3.60121 3.55957 0.04848 -0.02471 -0.01647 144.03884 106.25662 -413.90120 -0.01112 0.00000 0.00000 0.00000 - C 0.91584 4.44399 4.46880 -0.01911 0.04108 -0.02324 -661.02702 166.75838 153.03419 0.00578 0.00000 0.00000 0.00000 - C 0.00419 1.79464 1.77178 0.00694 -0.02277 0.01163 -758.36624 -282.36618 210.84184 -0.00159 0.00000 0.00000 0.00000 - C 0.86190 2.65941 2.64523 0.00843 0.00297 0.03169 -713.72267 -352.73151 -1232.57181 0.00742 0.00000 0.00000 0.00000 - C 1.76065 0.04880 1.73635 0.03714 -0.07530 0.05809 -185.09173 549.33125 -386.27642 0.00737 0.00000 0.00000 0.00000 - C 2.71535 0.87903 2.60068 -0.06494 0.05161 0.03177 -119.29009 282.25154 314.44158 0.00553 0.00000 0.00000 0.00000 - C 1.77312 1.79099 3.53209 0.01633 -0.04504 0.01699 -461.12066 380.20167 918.35115 -0.00535 0.00000 0.00000 0.00000 - C 2.71280 2.66939 4.46389 -0.07971 0.02043 -0.04910 -748.51379 630.13455 -541.16632 0.00128 0.00000 0.00000 0.00000 - C 1.87121 1.79205 0.10164 -0.06448 0.00229 -0.05069 840.52991 -538.53304 -99.41949 -0.00943 0.00000 0.00000 0.00000 - C 2.71347 2.69432 0.93568 0.00635 -0.01756 -0.01333 1023.85632 -295.38789 -537.03564 0.00381 0.00000 0.00000 0.00000 - C 1.75755 3.49194 1.74910 -0.00690 0.03373 0.04098 -155.03728 53.29355 792.15282 -0.00352 0.00000 0.00000 0.00000 - C 2.63805 4.47246 2.66283 -0.00445 0.00276 -0.01293 155.66006 -57.68256 591.35824 -0.00446 0.00000 0.00000 0.00000 - C 3.60176 1.77471 1.78569 0.01167 -0.02038 0.01327 134.82307 -82.45802 179.09548 0.00984 0.00000 0.00000 0.00000 - C 4.42320 2.67643 2.73075 0.03796 0.01465 -0.02970 -31.09806 -1072.73328 -214.53513 -0.01179 0.00000 0.00000 0.00000 - C 3.48054 0.02650 -0.04537 0.04264 -0.04425 0.04416 715.22811 -172.87400 -35.59996 0.01378 0.00000 0.00000 0.00000 - C 4.40911 0.78413 0.90130 0.02356 0.08173 -0.05347 819.13123 686.53892 301.23066 -0.00753 0.00000 0.00000 0.00000 -16 -time= 617.000 (fs) Energy= -92.32040 (Hartree) Temperature= 425.308 (Given Temp.= 627.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03541 3.60122 3.55493 0.04526 -0.02460 -0.01739 334.37216 1.48306 -463.30250 -0.00913 0.00000 0.00000 0.00000 - C 0.90873 4.44724 4.46933 -0.01262 0.03623 -0.02331 -710.92619 325.82016 52.66738 0.00629 0.00000 0.00000 0.00000 - C -0.00279 1.79101 1.77427 0.00210 -0.01698 0.00192 -698.71612 -363.11965 249.24456 -0.00162 0.00000 0.00000 0.00000 - C 0.85540 2.65614 2.63470 0.01154 0.00468 0.04322 -649.91433 -326.37088 -1052.96513 0.00670 0.00000 0.00000 0.00000 - C 1.76038 0.05102 1.73500 0.03154 -0.07310 0.05717 -27.02304 221.33579 -134.96994 0.00701 0.00000 0.00000 0.00000 - C 2.71157 0.88383 2.60499 -0.06217 0.04685 0.03141 -377.21617 479.14735 430.08939 0.00519 0.00000 0.00000 0.00000 - C 1.76936 1.79281 3.54158 0.01472 -0.04064 0.00670 -375.84267 181.74247 949.08719 -0.00515 0.00000 0.00000 0.00000 - C 2.70240 2.67625 4.45671 -0.06889 0.01638 -0.03898 -1040.10151 686.35360 -717.36490 0.00077 0.00000 0.00000 0.00000 - C 1.87666 1.78698 0.09863 -0.06812 0.00558 -0.04659 544.57575 -507.20517 -300.40850 -0.00950 0.00000 0.00000 0.00000 - C 2.72354 2.69078 0.93000 -0.00147 -0.01229 -0.00593 1007.03220 -354.53872 -568.59078 0.00224 0.00000 0.00000 0.00000 - C 1.75579 3.49382 1.75835 0.00056 0.03053 0.02707 -176.52478 187.33363 925.26057 -0.00402 0.00000 0.00000 0.00000 - C 2.63936 4.47201 2.66798 -0.00265 -0.00370 -0.01174 131.20941 -44.41006 514.50883 -0.00320 0.00000 0.00000 0.00000 - C 3.60352 1.77309 1.78794 0.01021 -0.01960 0.00977 176.48975 -161.85733 225.46950 0.00979 0.00000 0.00000 0.00000 - C 4.42444 2.66674 2.72749 0.04178 0.01947 -0.02700 123.90438 -969.15707 -325.77563 -0.01087 0.00000 0.00000 0.00000 - C 3.48912 0.02305 -0.04392 0.03890 -0.03914 0.04078 858.18406 -345.14115 144.74827 0.01219 0.00000 0.00000 0.00000 - C 4.41792 0.79402 0.90203 0.01936 0.07170 -0.04750 880.49710 988.58397 72.30169 -0.00670 0.00000 0.00000 0.00000 -16 -time= 618.000 (fs) Energy= -92.32839 (Hartree) Temperature= 484.297 (Given Temp.= 627.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03037 3.60024 3.54979 0.03965 -0.02278 -0.01722 504.11632 -98.55658 -514.83268 -0.00691 0.00000 0.00000 0.00000 - C 0.90139 4.45183 4.46889 -0.00506 0.02822 -0.02141 -733.15335 458.99892 -43.78877 0.00630 0.00000 0.00000 0.00000 - C -0.00941 1.78684 1.77674 -0.00361 -0.00988 -0.00774 -661.82815 -417.48237 247.01724 -0.00134 0.00000 0.00000 0.00000 - C 0.84964 2.65320 2.62635 0.01426 0.00589 0.05232 -576.78235 -294.50178 -835.02769 0.00565 0.00000 0.00000 0.00000 - C 1.76140 0.05018 1.73602 0.02289 -0.06591 0.05278 101.81446 -84.08425 102.20427 0.00623 0.00000 0.00000 0.00000 - C 2.70544 0.89032 2.61038 -0.05548 0.03831 0.03089 -613.74224 649.10022 539.95631 0.00460 0.00000 0.00000 0.00000 - C 1.76635 1.79291 3.55096 0.01169 -0.03400 -0.00419 -300.96620 9.40081 937.77007 -0.00483 0.00000 0.00000 0.00000 - C 2.68963 2.68350 4.44825 -0.05460 0.01021 -0.02639 -1276.88016 724.46454 -846.01251 0.00019 0.00000 0.00000 0.00000 - C 1.87912 1.78233 0.09386 -0.06924 0.00936 -0.04159 246.50595 -464.34303 -476.80189 -0.00904 0.00000 0.00000 0.00000 - C 2.73314 2.68687 0.92430 -0.00871 -0.00755 0.00068 960.15778 -390.25274 -569.41385 0.00074 0.00000 0.00000 0.00000 - C 1.75412 3.49685 1.76832 0.00783 0.02791 0.01271 -167.11045 303.04990 997.40389 -0.00409 0.00000 0.00000 0.00000 - C 2.64051 4.47143 2.67244 -0.00004 -0.01090 -0.00971 115.11722 -57.96226 446.13664 -0.00197 0.00000 0.00000 0.00000 - C 3.60563 1.77074 1.79050 0.00761 -0.01662 0.00517 210.65968 -235.03034 256.00400 0.00928 0.00000 0.00000 0.00000 - C 4.42732 2.65823 2.72327 0.04461 0.02235 -0.02314 288.10842 -851.28318 -421.81516 -0.00949 0.00000 0.00000 0.00000 - C 3.49893 0.01815 -0.04088 0.03339 -0.03132 0.03476 980.86925 -490.00389 304.14279 0.01026 0.00000 0.00000 0.00000 - C 4.42715 0.80640 0.90080 0.01497 0.05809 -0.03834 923.11380 1238.48603 -122.94266 -0.00557 0.00000 0.00000 0.00000 -16 -time= 619.000 (fs) Energy= -92.33639 (Hartree) Temperature= 549.997 (Given Temp.= 626.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02392 3.59836 3.54415 0.03199 -0.01948 -0.01555 644.58789 -187.26913 -563.93584 -0.00463 0.00000 0.00000 0.00000 - C 0.89415 4.45738 4.46760 0.00263 0.01808 -0.01833 -724.39104 554.66349 -128.69127 0.00581 0.00000 0.00000 0.00000 - C -0.01591 1.78242 1.77880 -0.00917 -0.00228 -0.01632 -650.02955 -441.19348 205.87452 -0.00084 0.00000 0.00000 0.00000 - C 0.84468 2.65061 2.62045 0.01641 0.00674 0.05817 -495.99040 -259.21762 -589.54067 0.00449 0.00000 0.00000 0.00000 - C 1.76331 0.04670 1.73914 0.01231 -0.05482 0.04595 190.44237 -348.12710 312.06772 0.00519 0.00000 0.00000 0.00000 - C 2.69730 0.89810 2.61682 -0.04551 0.02678 0.02975 -814.06144 778.05914 643.63747 0.00368 0.00000 0.00000 0.00000 - C 1.76394 1.79161 3.55979 0.00771 -0.02553 -0.01527 -241.62743 -129.07945 883.43948 -0.00454 0.00000 0.00000 0.00000 - C 2.67516 2.69086 4.43906 -0.03806 0.00262 -0.01257 -1447.14878 736.52218 -919.03014 -0.00035 0.00000 0.00000 0.00000 - C 1.87869 1.77825 0.08760 -0.06775 0.01326 -0.03582 -43.92836 -408.19758 -626.15373 -0.00810 0.00000 0.00000 0.00000 - C 2.74201 2.68282 0.91886 -0.01510 -0.00353 0.00613 886.45201 -405.61222 -543.81585 -0.00065 0.00000 0.00000 0.00000 - C 1.75283 3.50088 1.77841 0.01450 0.02560 -0.00097 -128.75963 403.67730 1009.17603 -0.00387 0.00000 0.00000 0.00000 - C 2.64161 4.47043 2.67633 0.00298 -0.01804 -0.00731 110.30048 -100.17470 389.05749 -0.00081 0.00000 0.00000 0.00000 - C 3.60796 1.76780 1.79317 0.00418 -0.01174 -0.00006 233.03376 -293.31257 266.81416 0.00834 0.00000 0.00000 0.00000 - C 4.43190 2.65095 2.71829 0.04605 0.02352 -0.01845 457.32517 -727.06321 -498.59902 -0.00788 0.00000 0.00000 0.00000 - C 3.50970 0.01217 -0.03655 0.02673 -0.02171 0.02699 1076.94470 -597.69777 432.95486 0.00828 0.00000 0.00000 0.00000 - C 4.43661 0.82064 0.89807 0.01020 0.04163 -0.02677 946.85027 1424.02270 -273.25520 -0.00411 0.00000 0.00000 0.00000 -16 -time= 620.000 (fs) Energy= -92.34294 (Hartree) Temperature= 601.143 (Given Temp.= 626.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01643 3.59577 3.53810 0.02288 -0.01517 -0.01212 748.71371 -259.10255 -604.52180 -0.00249 0.00000 0.00000 0.00000 - C 0.88730 4.46344 4.46563 0.00963 0.00703 -0.01470 -685.10501 605.72536 -197.76959 0.00494 0.00000 0.00000 0.00000 - C -0.02253 1.77809 1.78012 -0.01390 0.00517 -0.02296 -661.47732 -433.25070 131.70896 -0.00043 0.00000 0.00000 0.00000 - C 0.84058 2.64839 2.61715 0.01801 0.00716 0.06030 -409.87256 -221.93722 -330.34508 0.00346 0.00000 0.00000 0.00000 - C 1.76563 0.04113 1.74400 0.00117 -0.04101 0.03769 232.78198 -556.79830 486.03818 0.00414 0.00000 0.00000 0.00000 - C 2.68763 0.90665 2.62421 -0.03311 0.01333 0.02759 -966.32937 855.53619 738.84516 0.00246 0.00000 0.00000 0.00000 - C 1.76193 1.78934 3.56766 0.00324 -0.01561 -0.02582 -200.84371 -227.69980 786.68293 -0.00430 0.00000 0.00000 0.00000 - C 2.65972 2.69804 4.42973 -0.02032 -0.00568 0.00143 -1544.14903 717.70560 -933.49490 -0.00088 0.00000 0.00000 0.00000 - C 1.87552 1.77487 0.08014 -0.06360 0.01681 -0.02955 -316.77969 -338.56428 -746.42460 -0.00673 0.00000 0.00000 0.00000 - C 2.74991 2.67878 0.91389 -0.02061 -0.00008 0.01008 790.14590 -404.14910 -497.34446 -0.00187 0.00000 0.00000 0.00000 - C 1.75218 3.50579 1.78807 0.02030 0.02327 -0.01313 -64.92396 491.15894 965.41755 -0.00361 0.00000 0.00000 0.00000 - C 2.64279 4.46873 2.67977 0.00597 -0.02427 -0.00494 117.97144 -169.60387 344.15170 0.00034 0.00000 0.00000 0.00000 - C 3.61037 1.76451 1.79573 0.00029 -0.00544 -0.00527 240.71633 -329.54846 256.11070 0.00710 0.00000 0.00000 0.00000 - C 4.43815 2.64492 2.71275 0.04563 0.02314 -0.01330 625.83590 -603.26579 -553.55107 -0.00627 0.00000 0.00000 0.00000 - C 3.52113 0.00555 -0.03130 0.01954 -0.01128 0.01830 1142.62504 -662.30408 525.30400 0.00653 0.00000 0.00000 0.00000 - C 4.44612 0.83600 0.89436 0.00501 0.02336 -0.01372 950.69035 1536.09808 -370.80767 -0.00237 0.00000 0.00000 0.00000 -16 -time= 621.000 (fs) Energy= -92.34712 (Hartree) Temperature= 623.256 (Given Temp.= 626.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00832 3.59267 3.53180 0.01288 -0.01025 -0.00690 811.91774 -310.55593 -629.80164 -0.00056 0.00000 0.00000 0.00000 - C 0.88111 4.46954 4.46313 0.01524 -0.00380 -0.01109 -619.10992 610.16593 -249.50578 0.00387 0.00000 0.00000 0.00000 - C -0.02944 1.77414 1.78045 -0.01731 0.01187 -0.02723 -691.76583 -395.41199 33.47523 -0.00029 0.00000 0.00000 0.00000 - C 0.83737 2.64654 2.61642 0.01901 0.00720 0.05847 -320.75044 -184.34794 -72.90091 0.00261 0.00000 0.00000 0.00000 - C 1.76792 0.03412 1.75020 -0.00933 -0.02569 0.02892 228.30095 -701.24345 619.68405 0.00335 0.00000 0.00000 0.00000 - C 2.67701 0.91541 2.63243 -0.01933 -0.00099 0.02411 -1062.49842 875.66464 821.56575 0.00101 0.00000 0.00000 0.00000 - C 1.76013 1.78652 3.57417 -0.00120 -0.00483 -0.03523 -179.83009 -282.16109 651.05872 -0.00387 0.00000 0.00000 0.00000 - C 2.64406 2.70470 4.42082 -0.00268 -0.01387 0.01438 -1565.70066 666.19711 -890.88177 -0.00159 0.00000 0.00000 0.00000 - C 1.86990 1.77229 0.07177 -0.05683 0.01947 -0.02297 -562.10273 -257.26868 -836.72785 -0.00508 0.00000 0.00000 0.00000 - C 2.75666 2.67489 0.90952 -0.02522 0.00286 0.01253 675.43314 -388.75016 -436.86173 -0.00293 0.00000 0.00000 0.00000 - C 1.75238 3.51145 1.79681 0.02508 0.02048 -0.02311 19.89415 565.91447 874.17702 -0.00339 0.00000 0.00000 0.00000 - C 2.64417 4.46612 2.68288 0.00863 -0.02890 -0.00291 137.48410 -261.47490 310.61653 0.00151 0.00000 0.00000 0.00000 - C 3.61269 1.76112 1.79798 -0.00374 0.00162 -0.00998 232.38846 -338.78819 224.69161 0.00579 0.00000 0.00000 0.00000 - C 4.44601 2.64006 2.70689 0.04297 0.02155 -0.00806 786.09277 -485.89687 -585.62412 -0.00485 0.00000 0.00000 0.00000 - C 3.53290 -0.00127 -0.02551 0.01239 -0.00094 0.00958 1176.75452 -682.09422 578.81285 0.00500 0.00000 0.00000 0.00000 - C 4.45546 0.85170 0.89024 -0.00048 0.00444 -0.00036 933.49227 1570.05127 -411.77796 -0.00058 0.00000 0.00000 0.00000 -16 -time= 622.000 (fs) Energy= -92.34871 (Hartree) Temperature= 611.299 (Given Temp.= 625.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00001 3.58927 3.52547 0.00267 -0.00518 0.00002 832.16373 -339.94726 -633.02049 0.00117 0.00000 0.00000 0.00000 - C 0.87578 4.47525 4.46029 0.01891 -0.01346 -0.00791 -533.00289 570.68547 -284.66040 0.00279 0.00000 0.00000 0.00000 - C -0.03679 1.77082 1.77967 -0.01913 0.01726 -0.02896 -734.74272 -331.78599 -78.25676 -0.00050 0.00000 0.00000 0.00000 - C 0.83506 2.64506 2.61809 0.01952 0.00693 0.05280 -231.11750 -147.97561 166.90763 0.00183 0.00000 0.00000 0.00000 - C 1.76973 0.02634 1.75732 -0.01809 -0.01014 0.02022 181.49365 -777.85095 712.48627 0.00294 0.00000 0.00000 0.00000 - C 2.66602 0.92378 2.64129 -0.00509 -0.01501 0.01924 -1099.08002 837.13664 886.92594 -0.00057 0.00000 0.00000 0.00000 - C 1.75835 1.78361 3.57900 -0.00526 0.00624 -0.04270 -177.63730 -290.67385 482.60161 -0.00312 0.00000 0.00000 0.00000 - C 2.62891 2.71054 4.41284 0.01371 -0.02117 0.02540 -1514.97211 583.72717 -797.59795 -0.00253 0.00000 0.00000 0.00000 - C 1.86219 1.77061 0.06280 -0.04756 0.02083 -0.01629 -770.33756 -168.27514 -896.94721 -0.00326 0.00000 0.00000 0.00000 - C 2.76213 2.67127 0.90583 -0.02903 0.00550 0.01344 546.61547 -361.93580 -368.93879 -0.00380 0.00000 0.00000 0.00000 - C 1.75359 3.51772 1.80427 0.02871 0.01692 -0.03057 120.75750 626.62270 746.06448 -0.00312 0.00000 0.00000 0.00000 - C 2.64584 4.46244 2.68574 0.01061 -0.03132 -0.00150 167.01183 -368.36409 286.57233 0.00275 0.00000 0.00000 0.00000 - C 3.61477 1.75793 1.79973 -0.00759 0.00880 -0.01366 208.04906 -318.95508 175.36332 0.00456 0.00000 0.00000 0.00000 - C 4.45531 2.63627 2.70094 0.03776 0.01916 -0.00305 929.32084 -379.50638 -595.28462 -0.00371 0.00000 0.00000 0.00000 - C 3.54470 -0.00786 -0.01956 0.00587 0.00834 0.00161 1180.67276 -659.12015 594.84900 0.00359 0.00000 0.00000 0.00000 - C 4.46440 0.86697 0.88627 -0.00605 -0.01380 0.01232 894.80527 1526.21832 -397.06436 0.00100 0.00000 0.00000 0.00000 -16 -time= 623.000 (fs) Energy= -92.34809 (Hartree) Temperature= 569.231 (Given Temp.= 625.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00811 3.58579 3.51939 -0.00710 -0.00036 0.00824 810.34526 -347.59519 -608.19702 0.00271 0.00000 0.00000 0.00000 - C 0.87142 4.48018 4.45723 0.02048 -0.02125 -0.00524 -435.44503 493.76545 -305.67147 0.00182 0.00000 0.00000 0.00000 - C -0.04463 1.76833 1.77774 -0.01926 0.02102 -0.02831 -783.44558 -248.77514 -192.68462 -0.00110 0.00000 0.00000 0.00000 - C 0.83363 2.64392 2.62183 0.01960 0.00659 0.04368 -142.89915 -114.04552 374.28410 0.00116 0.00000 0.00000 0.00000 - C 1.77074 0.01845 1.76499 -0.02430 0.00465 0.01194 101.05574 -788.42088 766.38033 0.00286 0.00000 0.00000 0.00000 - C 2.65525 0.93121 2.65059 0.00869 -0.02778 0.01311 -1076.57328 743.45980 930.01828 -0.00215 0.00000 0.00000 0.00000 - C 1.75643 1.78107 3.58190 -0.00864 0.01677 -0.04753 -191.99897 -253.94609 290.49151 -0.00209 0.00000 0.00000 0.00000 - C 2.61491 2.71529 4.40621 0.02808 -0.02704 0.03394 -1399.94877 475.03734 -663.43906 -0.00362 0.00000 0.00000 0.00000 - C 1.85286 1.76984 0.05352 -0.03615 0.02065 -0.00956 -932.90351 -77.20848 -927.90700 -0.00137 0.00000 0.00000 0.00000 - C 2.76621 2.66801 0.90283 -0.03209 0.00799 0.01304 407.51943 -325.39565 -300.09321 -0.00450 0.00000 0.00000 0.00000 - C 1.75591 3.52443 1.81020 0.03111 0.01234 -0.03538 232.41211 670.63277 592.78698 -0.00286 0.00000 0.00000 0.00000 - C 2.64787 4.45763 2.68843 0.01174 -0.03121 -0.00083 203.47356 -480.82085 269.14233 0.00411 0.00000 0.00000 0.00000 - C 3.61646 1.75522 1.80086 -0.01097 0.01535 -0.01614 169.14995 -270.75684 112.99703 0.00346 0.00000 0.00000 0.00000 - C 4.46577 2.63340 2.69510 0.02993 0.01636 0.00146 1045.90906 -286.91926 -584.39123 -0.00287 0.00000 0.00000 0.00000 - C 3.55628 -0.01386 -0.01378 0.00028 0.01591 -0.00497 1158.16649 -599.43379 577.94082 0.00215 0.00000 0.00000 0.00000 - C 4.47276 0.88107 0.88295 -0.01147 -0.03015 0.02323 835.18270 1410.42233 -331.65778 0.00228 0.00000 0.00000 0.00000 -16 -time= 624.000 (fs) Energy= -92.34597 (Hartree) Temperature= 506.984 (Given Temp.= 625.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01561 3.58244 3.51388 -0.01592 0.00388 0.01711 750.00949 -335.47723 -551.29506 0.00412 0.00000 0.00000 0.00000 - C 0.86807 4.48407 4.45408 0.01996 -0.02674 -0.00306 -335.43529 388.45500 -315.17710 0.00102 0.00000 0.00000 0.00000 - C -0.05294 1.76679 1.77474 -0.01767 0.02289 -0.02558 -830.99905 -153.83661 -300.10813 -0.00207 0.00000 0.00000 0.00000 - C 0.83305 2.64310 2.62720 0.01921 0.00630 0.03182 -57.86624 -82.85231 536.61522 0.00067 0.00000 0.00000 0.00000 - C 1.77073 0.01106 1.77284 -0.02752 0.01776 0.00421 -1.37539 -738.81560 784.78388 0.00305 0.00000 0.00000 0.00000 - C 2.64526 0.93723 2.66006 0.02124 -0.03850 0.00598 -999.41832 601.91667 946.78550 -0.00364 0.00000 0.00000 0.00000 - C 1.75424 1.77931 3.58276 -0.01118 0.02590 -0.04929 -219.54145 -176.04242 86.32819 -0.00083 0.00000 0.00000 0.00000 - C 2.60260 2.71876 4.40121 0.03991 -0.03117 0.03979 -1231.58540 346.95433 -500.19905 -0.00469 0.00000 0.00000 0.00000 - C 1.84243 1.76993 0.04422 -0.02302 0.01866 -0.00282 -1043.09333 9.54254 -930.69596 0.00052 0.00000 0.00000 0.00000 - C 2.76882 2.66521 0.90048 -0.03442 0.01039 0.01156 261.58239 -280.30114 -235.71939 -0.00508 0.00000 0.00000 0.00000 - C 1.75941 3.53137 1.81446 0.03216 0.00676 -0.03762 349.49121 694.58396 426.11677 -0.00259 0.00000 0.00000 0.00000 - C 2.65030 4.45174 2.69098 0.01204 -0.02851 -0.00100 243.18328 -588.58005 255.11550 0.00555 0.00000 0.00000 0.00000 - C 3.61764 1.75324 1.80129 -0.01367 0.02071 -0.01723 118.11558 -197.94814 42.98060 0.00249 0.00000 0.00000 0.00000 - C 4.47703 2.63131 2.68954 0.01963 0.01365 0.00528 1126.55148 -209.37689 -555.89132 -0.00223 0.00000 0.00000 0.00000 - C 3.56743 -0.01897 -0.00843 -0.00439 0.02136 -0.00987 1114.21138 -511.55626 535.09862 0.00059 0.00000 0.00000 0.00000 - C 4.48032 0.89340 0.88071 -0.01643 -0.04358 0.03166 756.16968 1233.33413 -224.73826 0.00313 0.00000 0.00000 0.00000 -16 -time= 625.000 (fs) Energy= -92.34320 (Hartree) Temperature= 436.616 (Given Temp.= 624.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02218 3.57937 3.50927 -0.02337 0.00727 0.02594 656.67551 -306.79812 -461.00804 0.00536 0.00000 0.00000 0.00000 - C 0.86565 4.48672 4.45092 0.01766 -0.02975 -0.00126 -241.60515 265.18460 -315.72402 0.00039 0.00000 0.00000 0.00000 - C -0.06164 1.76624 1.77082 -0.01446 0.02290 -0.02120 -870.74060 -55.04430 -392.54192 -0.00338 0.00000 0.00000 0.00000 - C 0.83327 2.64256 2.63365 0.01837 0.00645 0.01813 22.29395 -54.07803 644.80558 0.00038 0.00000 0.00000 0.00000 - C 1.76960 0.00468 1.78055 -0.02772 0.02869 -0.00304 -112.90292 -638.39716 771.50626 0.00349 0.00000 0.00000 0.00000 - C 2.63651 0.94146 2.66941 0.03194 -0.04651 -0.00184 -874.90879 422.75921 934.46358 -0.00498 0.00000 0.00000 0.00000 - C 1.75167 1.77867 3.58159 -0.01277 0.03273 -0.04768 -256.41933 -64.21348 -117.10434 0.00057 0.00000 0.00000 0.00000 - C 2.59237 2.72083 4.39801 0.04892 -0.03338 0.04309 -1022.46467 207.31824 -319.88612 -0.00567 0.00000 0.00000 0.00000 - C 1.83147 1.77078 0.03515 -0.00889 0.01490 0.00394 -1096.39806 84.90997 -906.67455 0.00226 0.00000 0.00000 0.00000 - C 2.76994 2.66294 0.89868 -0.03607 0.01266 0.00925 111.97753 -227.35741 -180.03284 -0.00559 0.00000 0.00000 0.00000 - C 1.76407 3.53833 1.81703 0.03181 0.00034 -0.03765 466.49800 695.41719 256.96101 -0.00227 0.00000 0.00000 0.00000 - C 2.65313 4.44493 2.69339 0.01150 -0.02337 -0.00194 282.69825 -681.53355 241.03368 0.00701 0.00000 0.00000 0.00000 - C 3.61822 1.75218 1.80100 -0.01561 0.02440 -0.01693 58.15277 -106.32047 -28.76834 0.00171 0.00000 0.00000 0.00000 - C 4.48866 2.62985 2.68440 0.00732 0.01137 0.00827 1162.93863 -145.94317 -513.37263 -0.00168 0.00000 0.00000 0.00000 - C 3.57796 -0.02302 -0.00369 -0.00818 0.02454 -0.01294 1053.67862 -405.23951 474.29018 -0.00106 0.00000 0.00000 0.00000 - C 4.48692 0.90350 0.87983 -0.02065 -0.05333 0.03696 660.52627 1009.33600 -87.94749 0.00348 0.00000 0.00000 0.00000 -16 -time= 626.000 (fs) Energy= -92.34054 (Hartree) Temperature= 369.106 (Given Temp.= 624.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02755 3.57671 3.50588 -0.02919 0.00955 0.03393 537.28088 -265.78853 -338.75305 0.00644 0.00000 0.00000 0.00000 - C 0.86405 4.48807 4.44783 0.01392 -0.03037 0.00025 -160.84486 134.55924 -309.25480 -0.00007 0.00000 0.00000 0.00000 - C -0.07061 1.76664 1.76617 -0.00980 0.02109 -0.01564 -896.69362 39.94207 -464.11944 -0.00492 0.00000 0.00000 0.00000 - C 0.83423 2.64230 2.64059 0.01700 0.00710 0.00367 96.03347 -25.84461 693.90125 0.00030 0.00000 0.00000 0.00000 - C 1.76739 -0.00030 1.78785 -0.02502 0.03694 -0.00976 -221.08080 -498.03694 729.96652 0.00409 0.00000 0.00000 0.00000 - C 2.62938 0.94364 2.67832 0.04024 -0.05131 -0.00982 -712.47210 218.23557 891.70268 -0.00616 0.00000 0.00000 0.00000 - C 1.74869 1.77938 3.57853 -0.01332 0.03655 -0.04277 -298.55013 71.01775 -306.41616 0.00196 0.00000 0.00000 0.00000 - C 2.58452 2.72147 4.39667 0.05503 -0.03354 0.04396 -785.61167 64.14450 -133.36771 -0.00646 0.00000 0.00000 0.00000 - C 1.82056 1.77221 0.02658 0.00545 0.00962 0.01057 -1091.31502 142.18157 -856.98126 0.00364 0.00000 0.00000 0.00000 - C 2.76956 2.66126 0.89731 -0.03695 0.01477 0.00645 -38.49039 -167.43460 -136.03099 -0.00596 0.00000 0.00000 0.00000 - C 1.76985 3.54503 1.81797 0.03005 -0.00668 -0.03577 578.10533 670.76344 94.28699 -0.00185 0.00000 0.00000 0.00000 - C 2.65632 4.43742 2.69563 0.01033 -0.01632 -0.00356 318.80647 -750.76657 223.85103 0.00840 0.00000 0.00000 0.00000 - C 3.61815 1.75215 1.80004 -0.01675 0.02609 -0.01535 -7.32010 -3.33211 -96.66798 0.00106 0.00000 0.00000 0.00000 - C 4.50015 2.62890 2.67980 -0.00625 0.00983 0.01038 1149.07224 -94.32832 -460.86224 -0.00109 0.00000 0.00000 0.00000 - C 3.58777 -0.02593 0.00035 -0.01114 0.02548 -0.01427 981.03998 -290.46101 403.71961 -0.00278 0.00000 0.00000 0.00000 - C 4.49244 0.91105 0.88048 -0.02380 -0.05896 0.03885 552.04034 755.14855 65.02555 0.00340 0.00000 0.00000 0.00000 -16 -time= 627.000 (fs) Energy= -92.33853 (Hartree) Temperature= 312.540 (Given Temp.= 624.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03154 3.57454 3.50399 -0.03316 0.01060 0.04043 399.30925 -217.33018 -189.00626 0.00736 0.00000 0.00000 0.00000 - C 0.86306 4.48813 4.44485 0.00922 -0.02883 0.00159 -98.43897 6.42701 -297.28505 -0.00042 0.00000 0.00000 0.00000 - C -0.07965 1.76788 1.76106 -0.00383 0.01772 -0.00930 -903.84245 124.13174 -511.03727 -0.00652 0.00000 0.00000 0.00000 - C 0.83585 2.64234 2.64742 0.01499 0.00848 -0.01053 161.60782 3.96695 683.30267 0.00037 0.00000 0.00000 0.00000 - C 1.76424 -0.00360 1.79449 -0.01990 0.04234 -0.01592 -314.54960 -329.95296 663.52896 0.00476 0.00000 0.00000 0.00000 - C 2.62415 0.94366 2.68652 0.04583 -0.05268 -0.01733 -523.17524 2.06167 819.18249 -0.00715 0.00000 0.00000 0.00000 - C 1.74527 1.78155 3.57384 -0.01269 0.03684 -0.03497 -341.73890 216.84743 -469.21519 0.00316 0.00000 0.00000 0.00000 - C 2.57918 2.72073 4.39717 0.05818 -0.03162 0.04260 -533.65520 -74.28991 49.63543 -0.00691 0.00000 0.00000 0.00000 - C 1.81026 1.77397 0.01875 0.01907 0.00324 0.01691 -1029.52129 176.11392 -783.22524 0.00457 0.00000 0.00000 0.00000 - C 2.76769 2.66025 0.89626 -0.03698 0.01655 0.00344 -187.02447 -101.34164 -105.19873 -0.00613 0.00000 0.00000 0.00000 - C 1.77664 3.55123 1.81743 0.02698 -0.01387 -0.03239 679.13337 619.33424 -54.62935 -0.00132 0.00000 0.00000 0.00000 - C 2.65981 4.42952 2.69764 0.00875 -0.00783 -0.00568 349.22195 -789.71390 200.99832 0.00964 0.00000 0.00000 0.00000 - C 3.61740 1.75317 1.79848 -0.01711 0.02571 -0.01268 -74.99070 102.73160 -155.75441 0.00051 0.00000 0.00000 0.00000 - C 4.51097 2.62839 2.67577 -0.02027 0.00922 0.01165 1082.01302 -50.96881 -402.25324 -0.00046 0.00000 0.00000 0.00000 - C 3.59678 -0.02769 0.00366 -0.01340 0.02429 -0.01393 900.22633 -176.43329 330.85530 -0.00445 0.00000 0.00000 0.00000 - C 4.49680 0.91593 0.88268 -0.02573 -0.06022 0.03728 435.42509 488.41613 220.10157 0.00299 0.00000 0.00000 0.00000 -16 -time= 628.000 (fs) Energy= -92.33744 (Hartree) Temperature= 271.229 (Given Temp.= 623.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03405 3.57287 3.50381 -0.03526 0.01036 0.04480 250.68240 -166.68575 -18.47016 0.00811 0.00000 0.00000 0.00000 - C 0.86249 4.48702 4.44205 0.00409 -0.02548 0.00292 -57.55532 -110.91821 -280.74649 -0.00073 0.00000 0.00000 0.00000 - C -0.08853 1.76980 1.75575 0.00321 0.01309 -0.00263 -887.84653 191.79689 -531.29399 -0.00799 0.00000 0.00000 0.00000 - C 0.83802 2.64272 2.65358 0.01222 0.01063 -0.02355 216.86553 38.29553 616.40194 0.00056 0.00000 0.00000 0.00000 - C 1.76040 -0.00506 1.80024 -0.01288 0.04473 -0.02132 -384.39032 -146.42011 575.42641 0.00538 0.00000 0.00000 0.00000 - C 2.62096 0.94154 2.69371 0.04847 -0.05048 -0.02393 -318.71193 -211.99241 719.88632 -0.00790 0.00000 0.00000 0.00000 - C 1.74146 1.78514 3.56789 -0.01056 0.03349 -0.02492 -381.36986 358.96843 -595.19620 0.00401 0.00000 0.00000 0.00000 - C 2.57639 2.71873 4.39938 0.05839 -0.02778 0.03923 -278.67776 -200.13073 220.68332 -0.00690 0.00000 0.00000 0.00000 - C 1.80110 1.77580 0.01187 0.03104 -0.00370 0.02253 -916.13214 183.14946 -687.51639 0.00501 0.00000 0.00000 0.00000 - C 2.76438 2.65994 0.89538 -0.03605 0.01773 0.00047 -330.72133 -30.56959 -87.85545 -0.00613 0.00000 0.00000 0.00000 - C 1.78429 3.55664 1.81558 0.02265 -0.02079 -0.02788 765.06830 541.41072 -184.59259 -0.00073 0.00000 0.00000 0.00000 - C 2.66354 4.42158 2.69935 0.00692 0.00133 -0.00802 372.60120 -793.96975 170.62591 0.01065 0.00000 0.00000 0.00000 - C 3.61598 1.75521 1.79646 -0.01676 0.02332 -0.00914 -141.86134 203.59264 -202.13711 0.00008 0.00000 0.00000 0.00000 - C 4.52059 2.62828 2.67236 -0.03365 0.00953 0.01210 961.93257 -11.71957 -341.19481 0.00022 0.00000 0.00000 0.00000 - C 3.60492 -0.02841 0.00628 -0.01516 0.02132 -0.01220 814.38239 -71.57424 262.41381 -0.00601 0.00000 0.00000 0.00000 - C 4.49996 0.91820 0.88631 -0.02648 -0.05743 0.03262 315.73414 226.76669 363.56548 0.00236 0.00000 0.00000 0.00000 -16 -time= 629.000 (fs) Energy= -92.33732 (Hartree) Temperature= 245.905 (Given Temp.= 623.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03504 3.57168 3.50545 -0.03551 0.00891 0.04658 98.94659 -118.99393 164.00889 0.00869 0.00000 0.00000 0.00000 - C 0.86210 4.48491 4.43945 -0.00095 -0.02070 0.00427 -39.04236 -210.77367 -259.82954 -0.00106 0.00000 0.00000 0.00000 - C -0.09698 1.77219 1.75050 0.01102 0.00764 0.00413 -845.32615 238.68268 -524.57543 -0.00920 0.00000 0.00000 0.00000 - C 0.84061 2.64352 2.65858 0.00869 0.01341 -0.03455 259.28427 80.29210 499.87837 0.00083 0.00000 0.00000 0.00000 - C 1.75616 -0.00466 1.80493 -0.00484 0.04418 -0.02575 -423.99954 40.34837 469.30884 0.00579 0.00000 0.00000 0.00000 - C 2.61985 0.93744 2.69970 0.04809 -0.04491 -0.02920 -111.08680 -410.14768 598.38534 -0.00837 0.00000 0.00000 0.00000 - C 1.73734 1.78997 3.56112 -0.00692 0.02679 -0.01350 -411.67671 483.20372 -676.98142 0.00442 0.00000 0.00000 0.00000 - C 2.57607 2.71567 4.40310 0.05582 -0.02219 0.03398 -32.03599 -306.37682 372.58145 -0.00635 0.00000 0.00000 0.00000 - C 1.79350 1.77742 0.00614 0.04052 -0.01049 0.02703 -759.50723 162.02441 -573.33763 0.00499 0.00000 0.00000 0.00000 - C 2.75972 2.66037 0.89455 -0.03415 0.01816 -0.00218 -466.33498 42.55777 -83.29774 -0.00601 0.00000 0.00000 0.00000 - C 1.79261 3.56103 1.81266 0.01726 -0.02697 -0.02259 831.65105 438.91761 -292.07198 -0.00010 0.00000 0.00000 0.00000 - C 2.66742 4.41396 2.70067 0.00512 0.01049 -0.01030 388.27411 -762.10847 132.05017 0.01137 0.00000 0.00000 0.00000 - C 3.61393 1.75813 1.79413 -0.01582 0.01922 -0.00501 -205.33254 291.66060 -232.84963 -0.00024 0.00000 0.00000 0.00000 - C 4.52852 2.62855 2.66955 -0.04539 0.01065 0.01191 793.06659 27.44912 -280.90490 0.00097 0.00000 0.00000 0.00000 - C 3.61218 -0.02823 0.00832 -0.01647 0.01696 -0.00939 725.61084 17.51733 203.81521 -0.00736 0.00000 0.00000 0.00000 - C 4.50193 0.91806 0.89115 -0.02618 -0.05113 0.02550 197.50886 -14.25312 483.81998 0.00165 0.00000 0.00000 0.00000 -16 -time= 630.000 (fs) Energy= -92.33800 (Hartree) Temperature= 234.636 (Given Temp.= 623.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03455 3.57089 3.50893 -0.03411 0.00641 0.04559 -48.73315 -79.00202 348.17250 0.00905 0.00000 0.00000 0.00000 - C 0.86168 4.48203 4.43710 -0.00544 -0.01501 0.00574 -41.74308 -288.35488 -234.47839 -0.00139 0.00000 0.00000 0.00000 - C -0.10472 1.77481 1.74559 0.01936 0.00173 0.01070 -773.90327 262.23230 -491.45378 -0.01007 0.00000 0.00000 0.00000 - C 0.84348 2.64485 2.66201 0.00462 0.01646 -0.04294 286.39796 132.33512 343.26944 0.00113 0.00000 0.00000 0.00000 - C 1.75186 -0.00247 1.80843 0.00359 0.04080 -0.02895 -430.40526 218.86925 349.47310 0.00588 0.00000 0.00000 0.00000 - C 2.62073 0.93164 2.70430 0.04493 -0.03637 -0.03290 88.05464 -579.99277 460.45430 -0.00852 0.00000 0.00000 0.00000 - C 1.73307 1.79574 3.55401 -0.00176 0.01740 -0.00160 -426.94913 576.98668 -710.80595 0.00440 0.00000 0.00000 0.00000 - C 2.57803 2.71180 4.40809 0.05066 -0.01519 0.02713 196.06887 -387.00337 498.88991 -0.00531 0.00000 0.00000 0.00000 - C 1.78780 1.77856 0.00168 0.04691 -0.01646 0.02999 -570.72812 114.22133 -445.50088 0.00458 0.00000 0.00000 0.00000 - C 2.75381 2.66152 0.89365 -0.03113 0.01755 -0.00430 -590.67173 115.10278 -89.79247 -0.00582 0.00000 0.00000 0.00000 - C 1.80137 3.56418 1.80891 0.01082 -0.03194 -0.01687 875.57849 315.33378 -375.02350 0.00053 0.00000 0.00000 0.00000 - C 2.67139 4.40701 2.70153 0.00347 0.01902 -0.01226 396.77598 -695.39308 85.72965 0.01169 0.00000 0.00000 0.00000 - C 3.61130 1.76173 1.79167 -0.01449 0.01377 -0.00064 -263.32636 360.68313 -246.13220 -0.00049 0.00000 0.00000 0.00000 - C 4.53435 2.62925 2.66731 -0.05458 0.01230 0.01132 583.27945 69.90352 -223.82896 0.00173 0.00000 0.00000 0.00000 - C 3.61853 -0.02737 0.00991 -0.01744 0.01164 -0.00590 635.62665 85.96670 158.93127 -0.00839 0.00000 0.00000 0.00000 - C 4.50278 0.91584 0.89687 -0.02498 -0.04214 0.01663 84.67805 -221.88847 572.09595 0.00100 0.00000 0.00000 0.00000 -16 -time= 631.000 (fs) Energy= -92.33926 (Hartree) Temperature= 233.780 (Given Temp.= 622.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03269 3.57039 3.51416 -0.03133 0.00324 0.04177 -186.31466 -50.51925 523.34350 0.00917 0.00000 0.00000 0.00000 - C 0.86105 4.47862 4.43506 -0.00895 -0.00881 0.00730 -62.77059 -340.89698 -204.32920 -0.00169 0.00000 0.00000 0.00000 - C -0.11144 1.77743 1.74126 0.02783 -0.00415 0.01690 -672.15768 261.48287 -433.44842 -0.01056 0.00000 0.00000 0.00000 - C 0.84644 2.64680 2.66359 0.00026 0.01938 -0.04831 296.57929 195.44004 157.96238 0.00142 0.00000 0.00000 0.00000 - C 1.74783 0.00131 1.81064 0.01160 0.03501 -0.03067 -403.09441 378.56562 220.99590 0.00561 0.00000 0.00000 0.00000 - C 2.62342 0.92453 2.70743 0.03941 -0.02550 -0.03491 268.35217 -710.89595 312.56825 -0.00834 0.00000 0.00000 0.00000 - C 1.72886 1.80204 3.54704 0.00466 0.00626 0.00981 -421.52976 630.70488 -696.37256 0.00405 0.00000 0.00000 0.00000 - C 2.58200 2.70742 4.41404 0.04329 -0.00725 0.01892 396.47577 -437.35650 594.35968 -0.00384 0.00000 0.00000 0.00000 - C 1.78417 1.77900 -0.00142 0.04974 -0.02103 0.03103 -362.81843 43.79970 -310.29330 0.00380 0.00000 0.00000 0.00000 - C 2.74681 2.66335 0.89260 -0.02707 0.01572 -0.00573 -700.02812 183.16104 -104.83476 -0.00553 0.00000 0.00000 0.00000 - C 1.81030 3.56594 1.80458 0.00356 -0.03527 -0.01104 893.50086 175.87342 -432.79210 0.00105 0.00000 0.00000 0.00000 - C 2.67538 4.40103 2.70186 0.00219 0.02630 -0.01360 399.01395 -597.22478 33.06342 0.01164 0.00000 0.00000 0.00000 - C 3.60815 1.76579 1.78925 -0.01290 0.00753 0.00370 -314.61569 406.03937 -241.60619 -0.00069 0.00000 0.00000 0.00000 - C 4.53779 2.63043 2.66560 -0.06060 0.01410 0.01052 343.50808 117.91909 -171.24848 0.00242 0.00000 0.00000 0.00000 - C 3.62399 -0.02607 0.01121 -0.01823 0.00585 -0.00207 545.58698 130.82641 130.00234 -0.00901 0.00000 0.00000 0.00000 - C 4.50258 0.91197 0.90310 -0.02308 -0.03142 0.00697 -19.68776 -386.91899 622.62954 0.00050 0.00000 0.00000 0.00000 -16 -time= 632.000 (fs) Energy= -92.34081 (Hartree) Temperature= 239.321 (Given Temp.= 622.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02960 3.57003 3.52095 -0.02747 -0.00018 0.03529 -308.93684 -35.89732 678.84923 0.00907 0.00000 0.00000 0.00000 - C 0.86007 4.47495 4.43337 -0.01117 -0.00257 0.00897 -97.60682 -367.27024 -169.02042 -0.00195 0.00000 0.00000 0.00000 - C -0.11684 1.77980 1.73773 0.03602 -0.00955 0.02239 -540.03418 237.26304 -352.57979 -0.01065 0.00000 0.00000 0.00000 - C 0.84933 2.64949 2.66316 -0.00391 0.02157 -0.05036 289.24916 269.00974 -43.54758 0.00161 0.00000 0.00000 0.00000 - C 1.74438 0.00642 1.81153 0.01861 0.02719 -0.03093 -344.65577 510.73988 89.62069 0.00504 0.00000 0.00000 0.00000 - C 2.62763 0.91658 2.70904 0.03213 -0.01313 -0.03527 421.44004 -794.98272 161.37440 -0.00782 0.00000 0.00000 0.00000 - C 1.72495 1.80843 3.54067 0.01162 -0.00540 0.01982 -390.86424 638.62622 -637.06464 0.00350 0.00000 0.00000 0.00000 - C 2.58762 2.70287 4.42058 0.03421 0.00110 0.00989 561.78406 -454.68914 654.75562 -0.00210 0.00000 0.00000 0.00000 - C 1.78267 1.77857 -0.00317 0.04901 -0.02377 0.02997 -150.00133 -43.15168 -175.29183 0.00272 0.00000 0.00000 0.00000 - C 2.73890 2.66577 0.89135 -0.02191 0.01247 -0.00631 -790.92271 242.13184 -125.42743 -0.00511 0.00000 0.00000 0.00000 - C 1.81913 3.56621 1.79992 -0.00433 -0.03663 -0.00534 882.95949 27.19821 -465.87575 0.00137 0.00000 0.00000 0.00000 - C 2.67934 4.39630 2.70162 0.00134 0.03194 -0.01419 396.72490 -473.31886 -23.44762 0.01122 0.00000 0.00000 0.00000 - C 3.60456 1.77005 1.78705 -0.01118 0.00099 0.00767 -358.52867 425.40037 -219.93183 -0.00090 0.00000 0.00000 0.00000 - C 4.53866 2.63215 2.66436 -0.06300 0.01566 0.00978 86.75278 172.10803 -123.70688 0.00301 0.00000 0.00000 0.00000 - C 3.62855 -0.02456 0.01239 -0.01899 0.00009 0.00169 455.95406 151.01744 117.78552 -0.00920 0.00000 0.00000 0.00000 - C 4.50145 0.90693 0.90943 -0.02054 -0.01991 -0.00267 -113.31395 -504.18482 633.50831 0.00019 0.00000 0.00000 0.00000 -16 -time= 633.000 (fs) Energy= -92.34244 (Hartree) Temperature= 247.711 (Given Temp.= 622.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02547 3.56967 3.52900 -0.02291 -0.00344 0.02651 -413.04761 -35.64895 805.01540 0.00875 0.00000 0.00000 0.00000 - C 0.85867 4.47127 4.43209 -0.01193 0.00329 0.01073 -140.74091 -368.12191 -128.09258 -0.00216 0.00000 0.00000 0.00000 - C -0.12063 1.78172 1.73521 0.04345 -0.01393 0.02688 -379.04005 192.12652 -252.11093 -0.01033 0.00000 0.00000 0.00000 - C 0.85199 2.65299 2.66068 -0.00742 0.02239 -0.04902 265.61527 350.00999 -248.01174 0.00156 0.00000 0.00000 0.00000 - C 1.74178 0.01251 1.81114 0.02412 0.01802 -0.02971 -259.80232 608.35669 -39.02238 0.00428 0.00000 0.00000 0.00000 - C 2.63305 0.90831 2.70917 0.02372 -0.00024 -0.03396 541.41303 -827.72831 13.13411 -0.00700 0.00000 0.00000 0.00000 - C 1.72161 1.81443 3.53528 0.01844 -0.01643 0.02768 -333.34859 599.91291 -539.64879 0.00290 0.00000 0.00000 0.00000 - C 2.59448 2.69849 4.42736 0.02410 0.00914 0.00057 686.58312 -438.28852 677.88445 -0.00022 0.00000 0.00000 0.00000 - C 1.78321 1.77718 -0.00366 0.04480 -0.02442 0.02680 53.77932 -138.99943 -48.52812 0.00143 0.00000 0.00000 0.00000 - C 2.73030 2.66864 0.88987 -0.01588 0.00787 -0.00598 -859.76357 286.73004 -148.01015 -0.00455 0.00000 0.00000 0.00000 - C 1.82755 3.56498 1.79517 -0.01271 -0.03565 -0.00006 842.10005 -122.93372 -475.58961 0.00144 0.00000 0.00000 0.00000 - C 2.68326 4.39300 2.70081 0.00096 0.03551 -0.01390 391.71168 -330.58338 -80.83370 0.01048 0.00000 0.00000 0.00000 - C 3.60062 1.77423 1.78522 -0.00945 -0.00529 0.01099 -394.88031 418.34476 -182.98412 -0.00112 0.00000 0.00000 0.00000 - C 4.53693 2.63446 2.66356 -0.06166 0.01665 0.00924 -172.71064 231.55723 -80.66898 0.00348 0.00000 0.00000 0.00000 - C 3.63221 -0.02308 0.01360 -0.01982 -0.00508 0.00507 366.42703 147.47977 121.52723 -0.00900 0.00000 0.00000 0.00000 - C 4.49950 0.90121 0.91549 -0.01743 -0.00855 -0.01155 -194.29550 -572.21370 605.93991 0.00007 0.00000 0.00000 0.00000 -16 -time= 634.000 (fs) Energy= -92.34400 (Hartree) Temperature= 256.440 (Given Temp.= 621.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02050 3.56918 3.53794 -0.01800 -0.00596 0.01597 -496.62184 -48.77528 893.59048 0.00823 0.00000 0.00000 0.00000 - C 0.85681 4.46781 4.43128 -0.01121 0.00839 0.01247 -186.12991 -345.65425 -81.22640 -0.00231 0.00000 0.00000 0.00000 - C -0.12255 1.78303 1.73385 0.04969 -0.01693 0.03005 -192.42821 130.58997 -136.23830 -0.00962 0.00000 0.00000 0.00000 - C 0.85428 2.65732 2.65626 -0.00981 0.02142 -0.04431 228.74365 432.95783 -442.22795 0.00110 0.00000 0.00000 0.00000 - C 1.74023 0.01918 1.80955 0.02776 0.00822 -0.02716 -155.04422 667.14864 -159.48480 0.00344 0.00000 0.00000 0.00000 - C 2.63930 0.90022 2.70791 0.01486 0.01227 -0.03122 624.97619 -808.46467 -125.97715 -0.00592 0.00000 0.00000 0.00000 - C 1.71911 1.81961 3.53114 0.02431 -0.02584 0.03283 -250.01713 518.21023 -413.53303 0.00241 0.00000 0.00000 0.00000 - C 2.60216 2.69459 4.43400 0.01371 0.01612 -0.00837 768.15560 -390.23673 663.61723 0.00158 0.00000 0.00000 0.00000 - C 1.78556 1.77482 -0.00304 0.03756 -0.02301 0.02176 235.35662 -235.29466 62.04873 0.00004 0.00000 0.00000 0.00000 - C 2.72126 2.67176 0.88818 -0.00910 0.00187 -0.00478 -903.74224 311.90814 -168.91122 -0.00384 0.00000 0.00000 0.00000 - C 1.83525 3.56233 1.79052 -0.02115 -0.03223 0.00460 769.55820 -265.47621 -464.29839 0.00132 0.00000 0.00000 0.00000 - C 2.68712 4.39122 2.69946 0.00099 0.03681 -0.01268 385.97412 -177.47437 -135.71653 0.00947 0.00000 0.00000 0.00000 - C 3.59638 1.77810 1.78388 -0.00781 -0.01088 0.01339 -423.95244 386.58697 -133.72436 -0.00137 0.00000 0.00000 0.00000 - C 4.53273 2.63740 2.66315 -0.05681 0.01678 0.00892 -420.40939 293.93442 -41.02062 0.00385 0.00000 0.00000 0.00000 - C 3.63498 -0.02185 0.01499 -0.02081 -0.00927 0.00768 276.43814 123.18101 139.17551 -0.00846 0.00000 0.00000 0.00000 - C 4.49690 0.89527 0.92093 -0.01384 0.00192 -0.01907 -260.85714 -593.14104 543.92680 0.00010 0.00000 0.00000 0.00000 -16 -time= 635.000 (fs) Energy= -92.34538 (Hartree) Temperature= 263.944 (Given Temp.= 621.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01491 3.56846 3.54732 -0.01306 -0.00753 0.00427 -559.03561 -71.96513 938.57676 0.00754 0.00000 0.00000 0.00000 - C 0.85453 4.46478 4.43099 -0.00899 0.01244 0.01406 -227.80269 -303.45158 -28.42353 -0.00234 0.00000 0.00000 0.00000 - C -0.12241 1.78361 1.73374 0.05424 -0.01811 0.03157 14.98018 58.52956 -10.35044 -0.00855 0.00000 0.00000 0.00000 - C 0.85611 2.66243 2.65012 -0.01080 0.01836 -0.03648 183.38737 510.78522 -613.33569 0.00016 0.00000 0.00000 0.00000 - C 1.73985 0.02603 1.80688 0.02936 -0.00153 -0.02358 -38.13637 685.68221 -266.89540 0.00257 0.00000 0.00000 0.00000 - C 2.64601 0.89282 2.70541 0.00601 0.02350 -0.02715 671.45232 -739.87148 -250.76983 -0.00465 0.00000 0.00000 0.00000 - C 1.71766 1.82362 3.52844 0.02868 -0.03281 0.03504 -145.05244 400.93660 -269.99209 0.00211 0.00000 0.00000 0.00000 - C 2.61023 2.69144 4.44014 0.00378 0.02139 -0.01621 806.68191 -315.41386 614.34182 0.00310 0.00000 0.00000 0.00000 - C 1.78940 1.77158 -0.00154 0.02789 -0.01971 0.01533 383.47941 -323.91799 149.56682 -0.00133 0.00000 0.00000 0.00000 - C 2.71206 2.67489 0.88634 -0.00197 -0.00515 -0.00277 -920.53048 312.54325 -184.63781 -0.00295 0.00000 0.00000 0.00000 - C 1.84190 3.55842 1.78617 -0.02932 -0.02640 0.00845 665.54707 -391.13018 -434.98133 0.00112 0.00000 0.00000 0.00000 - C 2.69093 4.39099 2.69761 0.00135 0.03582 -0.01054 381.17380 -22.91486 -184.47032 0.00819 0.00000 0.00000 0.00000 - C 3.59191 1.78143 1.78312 -0.00623 -0.01539 0.01482 -446.36250 333.44281 -75.99570 -0.00167 0.00000 0.00000 0.00000 - C 4.52629 2.64096 2.66311 -0.04892 0.01583 0.00873 -643.19721 355.92717 -3.64622 0.00414 0.00000 0.00000 0.00000 - C 3.63683 -0.02102 0.01667 -0.02198 -0.01207 0.00936 184.99692 82.58018 167.39743 -0.00766 0.00000 0.00000 0.00000 - C 4.49378 0.88956 0.92547 -0.00972 0.01089 -0.02487 -311.58168 -571.76192 453.61552 0.00023 0.00000 0.00000 0.00000 -16 -time= 636.000 (fs) Energy= -92.34652 (Hartree) Temperature= 269.276 (Given Temp.= 621.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00890 3.56745 3.55669 -0.00823 -0.00790 -0.00785 -600.79408 -101.13513 936.31523 0.00673 0.00000 0.00000 0.00000 - C 0.85193 4.46232 4.43129 -0.00549 0.01515 0.01533 -259.89101 -246.05448 29.70856 -0.00225 0.00000 0.00000 0.00000 - C -0.12004 1.78344 1.73493 0.05671 -0.01721 0.03123 236.49117 -16.66976 119.03483 -0.00716 0.00000 0.00000 0.00000 - C 0.85746 2.66818 2.64263 -0.01038 0.01333 -0.02609 135.27007 575.27887 -749.71328 -0.00119 0.00000 0.00000 0.00000 - C 1.74068 0.03269 1.80330 0.02889 -0.01049 -0.01931 82.70720 665.13827 -357.78077 0.00173 0.00000 0.00000 0.00000 - C 2.65283 0.88654 2.70184 -0.00228 0.03278 -0.02193 681.84617 -628.07718 -356.58772 -0.00326 0.00000 0.00000 0.00000 - C 1.71742 1.82621 3.52723 0.03115 -0.03698 0.03431 -24.74886 258.39006 -120.97368 0.00199 0.00000 0.00000 0.00000 - C 2.61828 2.68922 4.44549 -0.00498 0.02433 -0.02234 805.10931 -221.16770 535.10948 0.00420 0.00000 0.00000 0.00000 - C 1.79429 1.76761 0.00055 0.01660 -0.01491 0.00808 489.44345 -397.64493 209.14113 -0.00258 0.00000 0.00000 0.00000 - C 2.70297 2.67774 0.88441 0.00512 -0.01281 -0.00023 -909.34869 285.02907 -192.10794 -0.00191 0.00000 0.00000 0.00000 - C 1.84722 3.55351 1.78226 -0.03674 -0.01849 0.01129 531.52930 -490.78972 -391.27497 0.00089 0.00000 0.00000 0.00000 - C 2.69472 4.39223 2.69537 0.00181 0.03259 -0.00763 378.59845 124.24366 -223.74080 0.00667 0.00000 0.00000 0.00000 - C 3.58729 1.78407 1.78299 -0.00472 -0.01853 0.01511 -462.54800 263.58907 -13.78897 -0.00197 0.00000 0.00000 0.00000 - C 4.51800 2.64510 2.66343 -0.03861 0.01382 0.00854 -829.89570 413.35051 32.15112 0.00435 0.00000 0.00000 0.00000 - C 3.63774 -0.02071 0.01869 -0.02331 -0.01325 0.00998 91.12147 31.59742 202.17400 -0.00668 0.00000 0.00000 0.00000 - C 4.49033 0.88441 0.92889 -0.00524 0.01799 -0.02870 -344.89023 -515.07803 342.33378 0.00043 0.00000 0.00000 0.00000 -16 -time= 637.000 (fs) Energy= -92.34738 (Hartree) Temperature= 271.899 (Given Temp.= 620.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00267 3.56614 3.56555 -0.00375 -0.00703 -0.01963 -622.94306 -131.38391 886.10509 0.00581 0.00000 0.00000 0.00000 - C 0.84915 4.46052 4.43221 -0.00090 0.01641 0.01612 -277.42601 -179.11483 91.97486 -0.00202 0.00000 0.00000 0.00000 - C -0.11540 1.78258 1.73738 0.05683 -0.01421 0.02888 464.01782 -86.68416 244.66587 -0.00552 0.00000 0.00000 0.00000 - C 0.85836 2.67437 2.63421 -0.00872 0.00655 -0.01369 90.08061 618.88983 -841.97303 -0.00279 0.00000 0.00000 0.00000 - C 1.74267 0.03878 1.79900 0.02655 -0.01807 -0.01466 199.32592 609.45575 -429.88841 0.00097 0.00000 0.00000 0.00000 - C 2.65942 0.88173 2.69745 -0.00978 0.03959 -0.01580 659.25032 -481.55853 -439.42149 -0.00182 0.00000 0.00000 0.00000 - C 1.71845 1.82723 3.52745 0.03169 -0.03824 0.03098 103.19268 102.13614 21.89865 0.00199 0.00000 0.00000 0.00000 - C 2.62597 2.68805 4.44983 -0.01211 0.02467 -0.02634 769.07377 -117.11187 433.32399 0.00479 0.00000 0.00000 0.00000 - C 1.79977 1.76310 0.00293 0.00458 -0.00902 0.00065 547.86388 -450.86403 238.21846 -0.00361 0.00000 0.00000 0.00000 - C 2.69426 2.68001 0.88252 0.01170 -0.02061 0.00265 -870.85992 227.21578 -189.28678 -0.00077 0.00000 0.00000 0.00000 - C 1.85092 3.54794 1.77889 -0.04279 -0.00896 0.01307 370.72583 -556.83605 -337.42203 0.00065 0.00000 0.00000 0.00000 - C 2.69850 4.39479 2.69287 0.00220 0.02745 -0.00409 378.59582 255.40879 -250.61155 0.00500 0.00000 0.00000 0.00000 - C 3.58256 1.78589 1.78347 -0.00325 -0.02016 0.01436 -472.99904 182.74951 48.41130 -0.00225 0.00000 0.00000 0.00000 - C 4.50828 2.64972 2.66410 -0.02678 0.01077 0.00820 -971.99686 462.10327 66.55824 0.00450 0.00000 0.00000 0.00000 - C 3.63768 -0.02094 0.02108 -0.02466 -0.01269 0.00947 -6.14707 -23.09926 239.18320 -0.00562 0.00000 0.00000 0.00000 - C 4.48673 0.88009 0.93107 -0.00060 0.02304 -0.03061 -359.75469 -431.30643 218.26361 0.00068 0.00000 0.00000 0.00000 -16 -time= 638.000 (fs) Energy= -92.34793 (Hartree) Temperature= 271.466 (Given Temp.= 620.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00360 3.56456 3.57345 0.00038 -0.00502 -0.03039 -627.32191 -157.73185 790.10183 0.00479 0.00000 0.00000 0.00000 - C 0.84639 4.45944 4.43377 0.00440 0.01607 0.01623 -276.25530 -108.57915 156.49936 -0.00166 0.00000 0.00000 0.00000 - C -0.10851 1.78115 1.74097 0.05458 -0.00931 0.02471 688.62683 -143.24658 358.81091 -0.00368 0.00000 0.00000 0.00000 - C 0.85889 2.68072 2.62538 -0.00611 -0.00133 -0.00011 52.68554 634.91473 -883.06803 -0.00442 0.00000 0.00000 0.00000 - C 1.74571 0.04403 1.79418 0.02254 -0.02394 -0.00984 304.54095 524.74619 -482.22805 0.00034 0.00000 0.00000 0.00000 - C 2.66550 0.87862 2.69248 -0.01625 0.04360 -0.00909 607.44320 -310.67177 -496.27228 -0.00037 0.00000 0.00000 0.00000 - C 1.72076 1.82666 3.52894 0.03048 -0.03680 0.02554 231.15880 -56.24405 148.57137 0.00204 0.00000 0.00000 0.00000 - C 2.63303 2.68791 4.45300 -0.01730 0.02238 -0.02802 705.77496 -13.81023 317.82755 0.00484 0.00000 0.00000 0.00000 - C 1.80534 1.75830 0.00530 -0.00731 -0.00258 -0.00633 556.87693 -479.70683 236.77113 -0.00437 0.00000 0.00000 0.00000 - C 2.68618 2.68140 0.88077 0.01729 -0.02790 0.00560 -807.54573 138.85868 -174.98055 0.00046 0.00000 0.00000 0.00000 - C 1.85281 3.54211 1.77611 -0.04705 0.00144 0.01371 188.76544 -583.57064 -277.77128 0.00041 0.00000 0.00000 0.00000 - C 2.70231 4.39842 2.69024 0.00226 0.02077 -0.00015 380.85797 363.49457 -262.81863 0.00322 0.00000 0.00000 0.00000 - C 3.57778 1.78687 1.78454 -0.00163 -0.02021 0.01261 -477.98683 97.01575 106.52126 -0.00251 0.00000 0.00000 0.00000 - C 4.49763 2.65470 2.66509 -0.01415 0.00680 0.00758 -1064.56892 498.18365 99.09527 0.00457 0.00000 0.00000 0.00000 - C 3.63660 -0.02168 0.02382 -0.02580 -0.01045 0.00794 -107.14814 -74.54937 273.87294 -0.00459 0.00000 0.00000 0.00000 - C 4.48317 0.87680 0.93196 0.00384 0.02597 -0.03061 -355.90379 -329.10309 89.06721 0.00094 0.00000 0.00000 0.00000 -16 -time= 639.000 (fs) Energy= -92.34820 (Hartree) Temperature= 268.029 (Given Temp.= 620.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00976 3.56280 3.57998 0.00410 -0.00214 -0.03938 -615.74961 -175.65828 652.94439 0.00367 0.00000 0.00000 0.00000 - C 0.84385 4.45903 4.43598 0.01019 0.01428 0.01537 -253.80115 -40.79850 220.70861 -0.00118 0.00000 0.00000 0.00000 - C -0.09950 1.77936 1.74551 0.04998 -0.00302 0.01909 901.37336 -178.98883 454.53979 -0.00173 0.00000 0.00000 0.00000 - C 0.85916 2.68691 2.61668 -0.00299 -0.00969 0.01379 26.73093 619.40338 -869.18918 -0.00588 0.00000 0.00000 0.00000 - C 1.74964 0.04821 1.78903 0.01729 -0.02789 -0.00503 392.05266 418.26097 -514.67300 -0.00019 0.00000 0.00000 0.00000 - C 2.67081 0.87735 2.68723 -0.02160 0.04469 -0.00216 530.98713 -126.74442 -525.40441 0.00101 0.00000 0.00000 0.00000 - C 1.72428 1.82460 3.53145 0.02786 -0.03303 0.01874 352.39335 -206.14870 251.09540 0.00205 0.00000 0.00000 0.00000 - C 2.63926 2.68870 4.45498 -0.02048 0.01770 -0.02744 623.44496 78.31536 197.94873 0.00438 0.00000 0.00000 0.00000 - C 1.81052 1.75348 0.00737 -0.01834 0.00398 -0.01240 517.89027 -482.45614 207.16237 -0.00483 0.00000 0.00000 0.00000 - C 2.67894 2.68162 0.87928 0.02152 -0.03406 0.00840 -723.70437 22.34899 -149.03794 0.00170 0.00000 0.00000 0.00000 - C 1.85274 3.53643 1.77394 -0.04901 0.01195 0.01316 -7.26373 -568.15866 -216.92481 0.00021 0.00000 0.00000 0.00000 - C 2.70615 4.40285 2.68765 0.00174 0.01310 0.00390 383.98203 442.98563 -259.06819 0.00134 0.00000 0.00000 0.00000 - C 3.57301 1.78699 1.78610 0.00020 -0.01873 0.00999 -477.03251 12.71267 156.68795 -0.00271 0.00000 0.00000 0.00000 - C 4.48657 2.65988 2.66638 -0.00158 0.00217 0.00664 -1105.54567 518.18480 128.76894 0.00452 0.00000 0.00000 0.00000 - C 3.63449 -0.02285 0.02684 -0.02654 -0.00674 0.00547 -211.28641 -116.07854 302.19910 -0.00355 0.00000 0.00000 0.00000 - C 4.47983 0.87463 0.93159 0.00782 0.02687 -0.02894 -334.47124 -217.17972 -37.75773 0.00118 0.00000 0.00000 0.00000 -16 -time= 640.000 (fs) Energy= -92.34826 (Hartree) Temperature= 262.278 (Given Temp.= 619.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01566 3.56099 3.58480 0.00742 0.00122 -0.04607 -590.11014 -181.78323 482.08966 0.00244 0.00000 0.00000 0.00000 - C 0.84177 4.45922 4.43879 0.01600 0.01116 0.01346 -208.34851 18.52630 280.81467 -0.00060 0.00000 0.00000 0.00000 - C -0.08857 1.77747 1.75078 0.04336 0.00396 0.01256 1093.51887 -188.64909 526.57323 0.00021 0.00000 0.00000 0.00000 - C 0.85930 2.69262 2.60868 0.00022 -0.01770 0.02721 14.04912 570.84229 -799.86882 -0.00699 0.00000 0.00000 0.00000 - C 1.75421 0.05119 1.78376 0.01119 -0.02983 -0.00036 457.35583 297.90926 -527.68128 -0.00064 0.00000 0.00000 0.00000 - C 2.67515 0.87794 2.68196 -0.02581 0.04296 0.00455 434.62100 58.68301 -526.51067 0.00228 0.00000 0.00000 0.00000 - C 1.72890 1.82122 3.53469 0.02426 -0.02737 0.01120 461.64508 -338.60250 324.59426 0.00197 0.00000 0.00000 0.00000 - C 2.64457 2.69020 4.45581 -0.02178 0.01120 -0.02487 530.35145 149.98302 82.67559 0.00358 0.00000 0.00000 0.00000 - C 1.81487 1.74889 0.00891 -0.02781 0.01026 -0.01714 435.09547 -459.03564 153.49858 -0.00495 0.00000 0.00000 0.00000 - C 2.67269 2.68044 0.87816 0.02414 -0.03839 0.01082 -624.98820 -117.62677 -112.20935 0.00284 0.00000 0.00000 0.00000 - C 1.85066 3.53132 1.77234 -0.04839 0.02166 0.01149 -208.38098 -510.78362 -159.57411 0.00012 0.00000 0.00000 0.00000 - C 2.71001 4.40776 2.68526 0.00059 0.00509 0.00771 385.56103 490.51842 -239.12593 -0.00059 0.00000 0.00000 0.00000 - C 3.56831 1.78635 1.78806 0.00231 -0.01591 0.00669 -469.39607 -64.22756 195.63754 -0.00280 0.00000 0.00000 0.00000 - C 4.47561 2.66508 2.66792 0.01016 -0.00285 0.00545 -1096.17343 519.78473 154.37822 0.00432 0.00000 0.00000 0.00000 - C 3.63132 -0.02426 0.03005 -0.02658 -0.00183 0.00222 -317.21646 -141.92635 320.52072 -0.00251 0.00000 0.00000 0.00000 - C 4.47685 0.87359 0.93003 0.01097 0.02598 -0.02580 -297.58405 -103.61227 -155.81230 0.00133 0.00000 0.00000 0.00000 -16 -time= 641.000 (fs) Energy= -92.34826 (Hartree) Temperature= 255.747 (Given Temp.= 619.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02118 3.55924 3.58767 0.01022 0.00463 -0.04999 -552.20355 -174.36799 286.92435 0.00110 0.00000 0.00000 0.00000 - C 0.84037 4.45986 4.44212 0.02146 0.00709 0.01044 -140.05119 64.25368 332.76416 -0.00003 0.00000 0.00000 0.00000 - C -0.07599 1.77577 1.75650 0.03518 0.01095 0.00576 1257.71045 -169.89406 571.68475 0.00206 0.00000 0.00000 0.00000 - C 0.85945 2.69753 2.60191 0.00325 -0.02468 0.03943 14.72761 490.97576 -677.68299 -0.00764 0.00000 0.00000 0.00000 - C 1.75918 0.05291 1.77854 0.00464 -0.02987 0.00405 497.44255 171.68603 -522.21091 -0.00098 0.00000 0.00000 0.00000 - C 2.67838 0.88029 2.67696 -0.02877 0.03858 0.01063 322.99176 234.53894 -500.89537 0.00342 0.00000 0.00000 0.00000 - C 1.73445 1.81675 3.53836 0.01996 -0.02044 0.00354 555.39343 -446.65044 366.72548 0.00176 0.00000 0.00000 0.00000 - C 2.64891 2.69214 4.45561 -0.02141 0.00358 -0.02073 434.08683 194.18720 -20.31222 0.00258 0.00000 0.00000 0.00000 - C 1.81802 1.74478 0.00972 -0.03526 0.01583 -0.02037 315.23282 -410.96170 81.35112 -0.00470 0.00000 0.00000 0.00000 - C 2.66752 2.67771 0.87750 0.02505 -0.04045 0.01263 -517.92322 -273.73728 -66.08751 0.00375 0.00000 0.00000 0.00000 - C 1.84661 3.52717 1.77124 -0.04516 0.02985 0.00888 -404.60389 -415.19197 -110.11764 0.00017 0.00000 0.00000 0.00000 - C 2.71384 4.41281 2.68322 -0.00136 -0.00262 0.01103 383.01040 505.29662 -204.20400 -0.00247 0.00000 0.00000 0.00000 - C 3.56377 1.78506 1.79027 0.00475 -0.01199 0.00293 -453.98518 -128.67416 220.87034 -0.00282 0.00000 0.00000 0.00000 - C 4.46521 2.67009 2.66967 0.02046 -0.00789 0.00405 -1040.57162 501.56329 175.03221 0.00391 0.00000 0.00000 0.00000 - C 3.62709 -0.02574 0.03330 -0.02580 0.00382 -0.00164 -422.45920 -147.53961 325.77139 -0.00150 0.00000 0.00000 0.00000 - C 4.47437 0.87364 0.92743 0.01298 0.02348 -0.02145 -248.79798 4.51567 -259.61315 0.00138 0.00000 0.00000 0.00000 -16 -time= 642.000 (fs) Energy= -92.34839 (Hartree) Temperature= 250.625 (Given Temp.= 619.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02622 3.55771 3.58845 0.01256 0.00761 -0.05098 -504.17224 -153.36622 78.42728 -0.00032 0.00000 0.00000 0.00000 - C 0.83987 4.46079 4.44584 0.02622 0.00237 0.00627 -50.32797 92.73503 372.25280 0.00047 0.00000 0.00000 0.00000 - C -0.06210 1.77454 1.76239 0.02579 0.01704 -0.00069 1388.48799 -122.95814 589.29096 0.00373 0.00000 0.00000 0.00000 - C 0.85973 2.70137 2.59683 0.00596 -0.02998 0.04974 27.88550 384.13850 -507.91363 -0.00772 0.00000 0.00000 0.00000 - C 1.76429 0.05338 1.77354 -0.00191 -0.02835 0.00818 510.98860 47.02133 -499.60071 -0.00121 0.00000 0.00000 0.00000 - C 2.68039 0.88419 2.67244 -0.03040 0.03192 0.01565 201.11449 390.61004 -451.46189 0.00438 0.00000 0.00000 0.00000 - C 1.74077 1.81149 3.54214 0.01528 -0.01264 -0.00357 631.31551 -525.73766 377.47322 0.00143 0.00000 0.00000 0.00000 - C 2.65232 2.69421 4.45456 -0.01962 -0.00437 -0.01556 341.24029 206.81731 -105.13607 0.00154 0.00000 0.00000 0.00000 - C 1.81969 1.74136 0.00969 -0.04034 0.02034 -0.02199 166.73804 -341.34021 -3.08202 -0.00406 0.00000 0.00000 0.00000 - C 2.66342 2.67334 0.87737 0.02427 -0.03987 0.01365 -409.26802 -437.03920 -13.21424 0.00436 0.00000 0.00000 0.00000 - C 1.84075 3.52429 1.77052 -0.03944 0.03589 0.00567 -585.90221 -287.84840 -72.19781 0.00034 0.00000 0.00000 0.00000 - C 2.71757 4.41770 2.68165 -0.00406 -0.00941 0.01342 373.15494 488.98995 -156.39272 -0.00424 0.00000 0.00000 0.00000 - C 3.55948 1.78330 1.79257 0.00754 -0.00726 -0.00102 -429.50017 -176.51235 230.71585 -0.00272 0.00000 0.00000 0.00000 - C 4.45576 2.67473 2.67157 0.02885 -0.01266 0.00253 -945.06735 463.64138 189.95391 0.00326 0.00000 0.00000 0.00000 - C 3.62185 -0.02704 0.03646 -0.02399 0.00970 -0.00581 -523.93619 -130.20059 315.64606 -0.00050 0.00000 0.00000 0.00000 - C 4.47244 0.87465 0.92398 0.01361 0.01975 -0.01633 -192.75122 101.04924 -344.76100 0.00128 0.00000 0.00000 0.00000 -16 -time= 643.000 (fs) Energy= -92.34879 (Hartree) Temperature= 249.201 (Given Temp.= 618.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03070 3.55650 3.58713 0.01431 0.00977 -0.04890 -447.90059 -120.63438 -131.87469 -0.00181 0.00000 0.00000 0.00000 - C 0.84045 4.46180 4.44979 0.02986 -0.00252 0.00114 57.95533 101.59078 394.84163 0.00096 0.00000 0.00000 0.00000 - C -0.04729 1.77402 1.76820 0.01560 0.02155 -0.00627 1481.71883 -51.71417 581.21895 0.00507 0.00000 0.00000 0.00000 - C 0.86025 2.70394 2.59385 0.00834 -0.03313 0.05766 52.08414 257.17791 -298.30048 -0.00710 0.00000 0.00000 0.00000 - C 1.76928 0.05267 1.76893 -0.00808 -0.02559 0.01200 498.33833 -70.10965 -461.10055 -0.00141 0.00000 0.00000 0.00000 - C 2.68113 0.88938 2.66861 -0.03075 0.02345 0.01928 74.07722 518.33500 -382.67320 0.00514 0.00000 0.00000 0.00000 - C 1.74765 1.80576 3.54573 0.01034 -0.00454 -0.00975 688.28116 -572.90242 359.48771 0.00095 0.00000 0.00000 0.00000 - C 2.65489 2.69608 4.45288 -0.01680 -0.01197 -0.00969 257.27058 186.89655 -167.97614 0.00056 0.00000 0.00000 0.00000 - C 1.81968 1.73882 0.00876 -0.04292 0.02361 -0.02197 -0.91645 -254.47893 -93.33700 -0.00309 0.00000 0.00000 0.00000 - C 2.66037 2.66737 0.87780 0.02197 -0.03652 0.01367 -305.69999 -597.08891 43.28855 0.00464 0.00000 0.00000 0.00000 - C 1.83332 3.52291 1.77004 -0.03168 0.03928 0.00232 -742.89242 -137.48926 -47.96438 0.00058 0.00000 0.00000 0.00000 - C 2.72110 4.42216 2.68066 -0.00747 -0.01474 0.01475 352.90275 445.71811 -99.48894 -0.00585 0.00000 0.00000 0.00000 - C 3.55553 1.78125 1.79482 0.01050 -0.00215 -0.00489 -394.57739 -204.76226 224.60221 -0.00250 0.00000 0.00000 0.00000 - C 4.44758 2.67880 2.67356 0.03506 -0.01677 0.00104 -817.69802 407.22079 198.81265 0.00237 0.00000 0.00000 0.00000 - C 3.61568 -0.02793 0.03935 -0.02110 0.01529 -0.01016 -617.89438 -89.11447 289.01859 0.00048 0.00000 0.00000 0.00000 - C 4.47109 0.87646 0.91990 0.01290 0.01513 -0.01069 -135.04911 181.35532 -408.55490 0.00102 0.00000 0.00000 0.00000 -16 -time= 644.000 (fs) Energy= -92.34956 (Hartree) Temperature= 253.118 (Given Temp.= 618.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03456 3.55571 3.58381 0.01552 0.01086 -0.04393 -385.62588 -79.52126 -332.19159 -0.00332 0.00000 0.00000 0.00000 - C 0.84225 4.46271 4.45375 0.03207 -0.00716 -0.00475 180.48854 90.42429 396.68394 0.00153 0.00000 0.00000 0.00000 - C -0.03194 1.77440 1.77371 0.00507 0.02396 -0.01067 1534.83919 37.40139 551.15817 0.00587 0.00000 0.00000 0.00000 - C 0.86111 2.70513 2.59326 0.01045 -0.03389 0.06275 86.02528 118.73175 -58.44555 -0.00580 0.00000 0.00000 0.00000 - C 1.77389 0.05092 1.76485 -0.01354 -0.02202 0.01541 461.31028 -175.02809 -408.07960 -0.00162 0.00000 0.00000 0.00000 - C 2.68060 0.89549 2.66561 -0.02967 0.01372 0.02122 -53.17010 610.98945 -300.25361 0.00571 0.00000 0.00000 0.00000 - C 1.75491 1.79989 3.54890 0.00523 0.00347 -0.01454 725.67443 -587.34168 316.73862 0.00029 0.00000 0.00000 0.00000 - C 2.65676 2.69744 4.45081 -0.01306 -0.01849 -0.00367 186.13519 136.15316 -206.52657 -0.00027 0.00000 0.00000 0.00000 - C 1.81790 1.73727 0.00693 -0.04289 0.02532 -0.02039 -177.73910 -155.35007 -183.00836 -0.00187 0.00000 0.00000 0.00000 - C 2.65824 2.65993 0.87879 0.01847 -0.03041 0.01256 -212.91620 -743.07770 99.39034 0.00461 0.00000 0.00000 0.00000 - C 1.82464 3.52317 1.76966 -0.02241 0.03982 -0.00072 -867.82554 25.28835 -37.91698 0.00084 0.00000 0.00000 0.00000 - C 2.72429 4.42597 2.68028 -0.01138 -0.01818 0.01464 319.48445 381.62356 -37.86631 -0.00719 0.00000 0.00000 0.00000 - C 3.55205 1.77913 1.79685 0.01354 0.00290 -0.00841 -348.38181 -212.13437 202.90202 -0.00214 0.00000 0.00000 0.00000 - C 4.44091 2.68215 2.67558 0.03894 -0.01996 -0.00040 -667.18848 335.05267 201.70826 0.00126 0.00000 0.00000 0.00000 - C 3.60867 -0.02819 0.04180 -0.01719 0.02004 -0.01434 -700.19156 -25.50587 245.11710 0.00145 0.00000 0.00000 0.00000 - C 4.47028 0.87889 0.91541 0.01085 0.01012 -0.00500 -80.91870 242.29441 -449.40988 0.00065 0.00000 0.00000 0.00000 -16 -time= 645.000 (fs) Energy= -92.35068 (Hartree) Temperature= 262.803 (Given Temp.= 618.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03775 3.55536 3.57870 0.01615 0.01067 -0.03642 -319.42283 -34.33449 -511.33572 -0.00477 0.00000 0.00000 0.00000 - C 0.84537 4.46331 4.45750 0.03255 -0.01108 -0.01102 311.64389 60.35530 374.88218 0.00217 0.00000 0.00000 0.00000 - C -0.01647 1.77576 1.77875 -0.00527 0.02404 -0.01366 1546.88303 135.93451 504.05892 0.00602 0.00000 0.00000 0.00000 - C 0.86239 2.70491 2.59527 0.01238 -0.03212 0.06473 128.60600 -21.68594 200.66691 -0.00399 0.00000 0.00000 0.00000 - C 1.77792 0.04828 1.76143 -0.01800 -0.01808 0.01835 402.82864 -264.83659 -342.11980 -0.00188 0.00000 0.00000 0.00000 - C 2.67885 0.90213 2.66350 -0.02714 0.00339 0.02132 -175.16073 664.00728 -210.96692 0.00606 0.00000 0.00000 0.00000 - C 1.76234 1.79419 3.55145 0.00009 0.01101 -0.01762 743.06025 -569.67680 255.02968 -0.00054 0.00000 0.00000 0.00000 - C 2.65807 2.69803 4.44861 -0.00871 -0.02347 0.00220 131.23741 59.10602 -220.38628 -0.00083 0.00000 0.00000 0.00000 - C 1.81436 1.73677 0.00427 -0.04031 0.02542 -0.01745 -353.53554 -50.07662 -265.96713 -0.00048 0.00000 0.00000 0.00000 - C 2.65688 2.65129 0.88030 0.01402 -0.02183 0.01022 -135.54556 -864.19242 150.63957 0.00431 0.00000 0.00000 0.00000 - C 1.81509 3.52506 1.76926 -0.01222 0.03751 -0.00292 -955.19591 189.29746 -40.62081 0.00109 0.00000 0.00000 0.00000 - C 2.72700 4.42902 2.68051 -0.01566 -0.01948 0.01304 270.72036 304.43553 22.76990 -0.00815 0.00000 0.00000 0.00000 - C 3.54914 1.77714 1.79852 0.01639 0.00749 -0.01125 -290.56597 -198.97855 167.10690 -0.00162 0.00000 0.00000 0.00000 - C 4.43588 2.68466 2.67756 0.04042 -0.02186 -0.00175 -502.78882 250.82212 198.94706 0.00004 0.00000 0.00000 0.00000 - C 3.60100 -0.02762 0.04365 -0.01243 0.02354 -0.01808 -767.02985 57.21539 184.64964 0.00240 0.00000 0.00000 0.00000 - C 4.46992 0.88171 0.91073 0.00763 0.00513 0.00032 -35.73437 282.60779 -467.35411 0.00018 0.00000 0.00000 0.00000 -16 -time= 646.000 (fs) Energy= -92.35201 (Hartree) Temperature= 277.131 (Given Temp.= 617.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04026 3.55546 3.57210 0.01628 0.00926 -0.02672 -251.45752 9.75080 -659.50355 -0.00605 0.00000 0.00000 0.00000 - C 0.84981 4.46345 4.46078 0.03110 -0.01397 -0.01727 444.69957 14.30168 327.88572 0.00279 0.00000 0.00000 0.00000 - C -0.00128 1.77810 1.78321 -0.01490 0.02173 -0.01540 1518.87222 234.49790 445.62974 0.00568 0.00000 0.00000 0.00000 - C 0.86418 2.70337 2.59994 0.01414 -0.02796 0.06338 179.19485 -154.20014 466.91437 -0.00190 0.00000 0.00000 0.00000 - C 1.78119 0.04489 1.75878 -0.02123 -0.01417 0.02073 326.94654 -338.42870 -265.00978 -0.00216 0.00000 0.00000 0.00000 - C 2.67599 0.90888 2.66228 -0.02318 -0.00692 0.01951 -286.39238 675.23072 -122.14091 0.00613 0.00000 0.00000 0.00000 - C 1.76974 1.78897 3.55326 -0.00503 0.01762 -0.01879 740.41773 -521.98517 181.30243 -0.00143 0.00000 0.00000 0.00000 - C 2.65902 2.69765 4.44650 -0.00399 -0.02650 0.00754 94.78460 -38.04014 -210.42655 -0.00119 0.00000 0.00000 0.00000 - C 1.80918 1.73732 0.00090 -0.03529 0.02384 -0.01327 -518.38044 54.96173 -336.87793 0.00100 0.00000 0.00000 0.00000 - C 2.65611 2.64178 0.88222 0.00898 -0.01122 0.00674 -77.13164 -950.80696 192.18531 0.00372 0.00000 0.00000 0.00000 - C 1.80507 3.52849 1.76873 -0.00173 0.03254 -0.00384 -1001.69625 343.21100 -52.51563 0.00137 0.00000 0.00000 0.00000 - C 2.72905 4.43125 2.68127 -0.02012 -0.01867 0.00989 205.04082 222.72927 76.47174 -0.00869 0.00000 0.00000 0.00000 - C 3.54693 1.77547 1.79972 0.01883 0.01115 -0.01320 -221.71975 -167.31541 120.02648 -0.00094 0.00000 0.00000 0.00000 - C 4.43254 2.68626 2.67947 0.03952 -0.02236 -0.00299 -333.93359 159.52449 190.92032 -0.00123 0.00000 0.00000 0.00000 - C 3.59285 -0.02608 0.04474 -0.00701 0.02527 -0.02107 -815.17597 154.01810 109.28520 0.00331 0.00000 0.00000 0.00000 - C 4.46988 0.88474 0.90609 0.00361 0.00060 0.00498 -4.06878 302.55084 -464.14695 -0.00041 0.00000 0.00000 0.00000 -16 -time= 647.000 (fs) Energy= -92.35328 (Hartree) Temperature= 293.326 (Given Temp.= 617.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04210 3.55594 3.56442 0.01594 0.00678 -0.01544 -183.60114 47.89644 -768.26263 -0.00706 0.00000 0.00000 0.00000 - C 0.85553 4.46302 4.46334 0.02755 -0.01557 -0.02303 572.05218 -43.47962 255.71190 0.00338 0.00000 0.00000 0.00000 - C 0.01326 1.78134 1.78702 -0.02346 0.01720 -0.01584 1453.59466 323.59539 380.88976 0.00499 0.00000 0.00000 0.00000 - C 0.86656 2.70068 2.60721 0.01563 -0.02175 0.05882 237.14177 -269.35094 727.43999 0.00027 0.00000 0.00000 0.00000 - C 1.78357 0.04093 1.75699 -0.02308 -0.01067 0.02239 238.48758 -396.16623 -178.80779 -0.00244 0.00000 0.00000 0.00000 - C 2.67217 0.91533 2.66187 -0.01783 -0.01663 0.01594 -381.39952 644.95618 -41.33317 0.00590 0.00000 0.00000 0.00000 - C 1.77692 1.78449 3.55429 -0.01008 0.02299 -0.01794 717.83993 -447.99186 103.19270 -0.00227 0.00000 0.00000 0.00000 - C 2.65980 2.69617 4.44471 0.00086 -0.02737 0.01218 78.09615 -147.44888 -178.81762 -0.00149 0.00000 0.00000 0.00000 - C 1.80255 1.73885 -0.00301 -0.02816 0.02063 -0.00817 -662.83609 153.21819 -390.92408 0.00251 0.00000 0.00000 0.00000 - C 2.65571 2.63184 0.88442 0.00367 0.00080 0.00230 -39.86227 -994.87881 219.49877 0.00289 0.00000 0.00000 0.00000 - C 1.79501 3.53326 1.76805 0.00852 0.02531 -0.00332 -1006.38713 476.69148 -68.29489 0.00169 0.00000 0.00000 0.00000 - C 2.73027 4.43270 2.68244 -0.02450 -0.01579 0.00529 121.46220 145.01532 117.04851 -0.00882 0.00000 0.00000 0.00000 - C 3.54549 1.77426 1.80037 0.02060 0.01359 -0.01412 -143.39810 -120.91940 65.14993 -0.00015 0.00000 0.00000 0.00000 - C 4.43084 2.68692 2.68125 0.03643 -0.02134 -0.00425 -169.90892 66.72756 178.05131 -0.00249 0.00000 0.00000 0.00000 - C 3.58443 -0.02350 0.04496 -0.00125 0.02502 -0.02297 -842.11916 257.91621 21.94670 0.00419 0.00000 0.00000 0.00000 - C 4.46999 0.88778 0.90167 -0.00088 -0.00305 0.00862 10.83786 304.21898 -442.48937 -0.00112 0.00000 0.00000 0.00000 -16 -time= 648.000 (fs) Energy= -92.35418 (Hartree) Temperature= 307.543 (Given Temp.= 617.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04328 3.55670 3.55610 0.01525 0.00352 -0.00324 -117.53082 75.84201 -831.51336 -0.00777 0.00000 0.00000 0.00000 - C 0.86239 4.46194 4.46494 0.02204 -0.01583 -0.02788 685.39413 -107.82103 160.18912 0.00399 0.00000 0.00000 0.00000 - C 0.02681 1.78528 1.79017 -0.03063 0.01081 -0.01530 1355.32138 394.32502 314.95128 0.00398 0.00000 0.00000 0.00000 - C 0.86957 2.69709 2.61691 0.01668 -0.01398 0.05103 301.54476 -359.01554 969.73285 0.00241 0.00000 0.00000 0.00000 - C 1.78500 0.03653 1.75613 -0.02343 -0.00784 0.02329 142.88965 -439.94066 -86.22444 -0.00270 0.00000 0.00000 0.00000 - C 2.66763 0.92108 2.66211 -0.01139 -0.02512 0.01094 -454.73490 575.61301 24.46221 0.00542 0.00000 0.00000 0.00000 - C 1.78368 1.78097 3.55458 -0.01489 0.02684 -0.01511 675.56441 -352.63300 28.84982 -0.00301 0.00000 0.00000 0.00000 - C 2.66061 2.69357 4.44343 0.00559 -0.02611 0.01587 81.57898 -260.45696 -128.43211 -0.00175 0.00000 0.00000 0.00000 - C 1.79477 1.74123 -0.00726 -0.01922 0.01605 -0.00245 -778.60261 238.28436 -424.44262 0.00396 0.00000 0.00000 0.00000 - C 2.65547 2.62193 0.88670 -0.00153 0.01346 -0.00276 -24.62870 -990.70323 228.66688 0.00193 0.00000 0.00000 0.00000 - C 1.78531 3.53907 1.76723 0.01804 0.01644 -0.00138 -970.26466 580.81204 -82.05304 0.00198 0.00000 0.00000 0.00000 - C 2.73047 4.43349 2.68383 -0.02857 -0.01115 -0.00047 20.10567 79.59152 138.69633 -0.00853 0.00000 0.00000 0.00000 - C 3.54491 1.77361 1.80044 0.02150 0.01464 -0.01400 -58.11989 -64.67431 6.61195 0.00070 0.00000 0.00000 0.00000 - C 4.43065 2.68671 2.68286 0.03140 -0.01878 -0.00558 -19.20293 -21.56889 160.22410 -0.00367 0.00000 0.00000 0.00000 - C 3.57597 -0.01989 0.04423 0.00465 0.02277 -0.02360 -846.51613 361.03348 -73.12024 0.00494 0.00000 0.00000 0.00000 - C 4.47006 0.89069 0.89760 -0.00545 -0.00564 0.01106 7.20167 291.31219 -406.59875 -0.00188 0.00000 0.00000 0.00000 -16 -time= 649.000 (fs) Energy= -92.35443 (Hartree) Temperature= 315.803 (Given Temp.= 616.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04382 3.55760 3.54765 0.01430 -0.00019 0.00928 -54.52464 90.43392 -845.49336 -0.00819 0.00000 0.00000 0.00000 - C 0.87016 4.46021 4.46539 0.01473 -0.01480 -0.03135 776.93085 -173.36395 44.88615 0.00461 0.00000 0.00000 0.00000 - C 0.03910 1.78967 1.79269 -0.03609 0.00317 -0.01394 1229.41478 439.23658 251.73221 0.00260 0.00000 0.00000 0.00000 - C 0.87328 2.69292 2.62872 0.01697 -0.00526 0.04052 370.71042 -417.05408 1181.24864 0.00442 0.00000 0.00000 0.00000 - C 1.78546 0.03180 1.75623 -0.02230 -0.00578 0.02328 46.07302 -472.63332 9.93678 -0.00289 0.00000 0.00000 0.00000 - C 2.66260 0.92580 2.66281 -0.00419 -0.03199 0.00490 -502.09995 472.05164 69.60265 0.00478 0.00000 0.00000 0.00000 - C 1.78982 1.77855 3.55424 -0.01925 0.02893 -0.01052 614.35467 -241.86889 -33.71843 -0.00367 0.00000 0.00000 0.00000 - C 2.66166 2.68988 4.44280 0.00989 -0.02281 0.01851 104.71934 -368.61691 -63.00411 -0.00196 0.00000 0.00000 0.00000 - C 1.78618 1.74428 -0.01161 -0.00897 0.01031 0.00349 -858.56130 304.76942 -434.91560 0.00527 0.00000 0.00000 0.00000 - C 2.65516 2.61257 0.88888 -0.00631 0.02597 -0.00799 -30.97754 -935.63038 217.25519 0.00098 0.00000 0.00000 0.00000 - C 1.77635 3.54556 1.76635 0.02650 0.00660 0.00175 -896.24458 649.12779 -87.93594 0.00211 0.00000 0.00000 0.00000 - C 2.72949 4.43383 2.68520 -0.03206 -0.00520 -0.00700 -98.05107 33.51140 136.73876 -0.00776 0.00000 0.00000 0.00000 - C 3.54522 1.77357 1.79992 0.02137 0.01428 -0.01296 30.73109 -4.17365 -51.40191 0.00147 0.00000 0.00000 0.00000 - C 4.43176 2.68572 2.68423 0.02477 -0.01487 -0.00697 110.63215 -99.27569 137.14676 -0.00470 0.00000 0.00000 0.00000 - C 3.56769 -0.01533 0.04252 0.01028 0.01862 -0.02282 -827.77465 455.37300 -170.88707 0.00546 0.00000 0.00000 0.00000 - C 4.46991 0.89337 0.89399 -0.00972 -0.00702 0.01225 -15.33260 268.11313 -361.19074 -0.00253 0.00000 0.00000 0.00000 -16 -time= 650.000 (fs) Energy= -92.35390 (Hartree) Temperature= 315.300 (Given Temp.= 616.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04378 3.55850 3.53956 0.01317 -0.00398 0.02136 4.55936 89.83416 -808.90022 -0.00831 0.00000 0.00000 0.00000 - C 0.87855 4.45786 4.46454 0.00606 -0.01275 -0.03317 839.49845 -234.97157 -84.90050 0.00524 0.00000 0.00000 0.00000 - C 0.04993 1.79421 1.79463 -0.03964 -0.00506 -0.01199 1082.57676 453.24861 194.44809 0.00095 0.00000 0.00000 0.00000 - C 0.87770 2.68852 2.64223 0.01622 0.00372 0.02773 441.72054 -439.68027 1351.22714 0.00613 0.00000 0.00000 0.00000 - C 1.78500 0.02683 1.75729 -0.01972 -0.00452 0.02228 -46.12311 -497.51311 106.20518 -0.00296 0.00000 0.00000 0.00000 - C 2.65740 0.92921 2.66371 0.00326 -0.03690 -0.00153 -520.45859 340.61218 89.92480 0.00404 0.00000 0.00000 0.00000 - C 1.79518 1.77732 3.55347 -0.02279 0.02906 -0.00456 535.94447 -122.59965 -77.42843 -0.00418 0.00000 0.00000 0.00000 - C 2.66312 2.68525 4.44293 0.01351 -0.01782 0.02010 145.89213 -463.76122 13.34972 -0.00213 0.00000 0.00000 0.00000 - C 1.77721 1.74776 -0.01582 0.00197 0.00395 0.00919 -897.41838 348.07455 -421.46193 0.00637 0.00000 0.00000 0.00000 - C 2.65458 2.60427 0.89072 -0.01029 0.03765 -0.01286 -57.11611 -830.05256 184.50673 0.00010 0.00000 0.00000 0.00000 - C 1.76846 3.55233 1.76554 0.03357 -0.00344 0.00563 -788.36043 677.78542 -80.97514 0.00207 0.00000 0.00000 0.00000 - C 2.72718 4.43395 2.68628 -0.03463 0.00147 -0.01378 -230.91334 12.08085 107.93194 -0.00658 0.00000 0.00000 0.00000 - C 3.54641 1.77412 1.79887 0.02013 0.01266 -0.01127 119.27601 54.94013 -105.25324 0.00209 0.00000 0.00000 0.00000 - C 4.43389 2.68411 2.68531 0.01687 -0.00982 -0.00847 213.38592 -161.00591 108.46167 -0.00550 0.00000 0.00000 0.00000 - C 3.55982 -0.01000 0.03986 0.01544 0.01287 -0.02067 -786.89374 533.39343 -265.78730 0.00568 0.00000 0.00000 0.00000 - C 4.46935 0.89577 0.89087 -0.01334 -0.00725 0.01232 -55.56995 239.61494 -311.34851 -0.00303 0.00000 0.00000 0.00000 -16 -time= 651.000 (fs) Energy= -92.35266 (Hartree) Temperature= 305.489 (Given Temp.= 616.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04318 3.55924 3.53233 0.01194 -0.00748 0.03231 59.18569 73.69414 -723.31945 -0.00807 0.00000 0.00000 0.00000 - C 0.88723 4.45497 4.46231 -0.00345 -0.00997 -0.03311 867.59828 -288.54724 -222.66506 0.00583 0.00000 0.00000 0.00000 - C 0.05915 1.79854 1.79608 -0.04119 -0.01314 -0.00958 922.24392 433.93535 145.39624 -0.00079 0.00000 0.00000 0.00000 - C 0.88280 2.68426 2.65694 0.01432 0.01222 0.01343 510.47862 -425.76784 1470.70894 0.00736 0.00000 0.00000 0.00000 - C 1.78372 0.02165 1.75928 -0.01593 -0.00391 0.02031 -127.90252 -517.92152 198.76173 -0.00287 0.00000 0.00000 0.00000 - C 2.65231 0.93110 2.66455 0.01041 -0.03966 -0.00767 -508.72400 188.99890 83.81629 0.00323 0.00000 0.00000 0.00000 - C 1.79961 1.77730 3.55250 -0.02522 0.02713 0.00229 443.46403 -2.63380 -96.67518 -0.00444 0.00000 0.00000 0.00000 - C 2.66514 2.67985 4.44390 0.01619 -0.01152 0.02063 202.39307 -539.15759 96.56978 -0.00228 0.00000 0.00000 0.00000 - C 1.76828 1.75142 -0.01967 0.01300 -0.00250 0.01424 -892.32656 365.70063 -384.96317 0.00719 0.00000 0.00000 0.00000 - C 2.65359 2.59750 0.89204 -0.01310 0.04777 -0.01687 -99.86814 -676.95999 131.81654 -0.00072 0.00000 0.00000 0.00000 - C 1.76194 3.55899 1.76496 0.03890 -0.01288 0.00968 -652.02279 665.93883 -58.03152 0.00192 0.00000 0.00000 0.00000 - C 2.72343 4.43413 2.68679 -0.03594 0.00825 -0.02026 -375.09440 18.26479 51.14055 -0.00505 0.00000 0.00000 0.00000 - C 3.54844 1.77519 1.79735 0.01773 0.01005 -0.00925 203.13424 107.61998 -152.36146 0.00255 0.00000 0.00000 0.00000 - C 4.43673 2.68208 2.68605 0.00827 -0.00413 -0.00996 284.04090 -202.21674 73.69035 -0.00600 0.00000 0.00000 0.00000 - C 3.55256 -0.00411 0.03634 0.01973 0.00609 -0.01733 -725.65139 588.60612 -352.38947 0.00553 0.00000 0.00000 0.00000 - C 4.46824 0.89787 0.88826 -0.01594 -0.00647 0.01146 -110.94897 210.44596 -261.49514 -0.00338 0.00000 0.00000 0.00000 -16 -time= 652.000 (fs) Energy= -92.35100 (Hartree) Temperature= 288.730 (Given Temp.= 615.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04209 3.55967 3.52640 0.01053 -0.01035 0.04141 109.04272 43.09991 -593.07684 -0.00745 0.00000 0.00000 0.00000 - C 0.89581 4.45166 4.45870 -0.01320 -0.00694 -0.03094 857.70576 -331.28206 -361.10752 0.00626 0.00000 0.00000 0.00000 - C 0.06671 1.80236 1.79715 -0.04094 -0.02046 -0.00697 756.17973 381.67585 106.34371 -0.00249 0.00000 0.00000 0.00000 - C 0.88852 2.68049 2.67228 0.01129 0.01964 -0.00157 572.45535 -377.19293 1533.61123 0.00806 0.00000 0.00000 0.00000 - C 1.78178 0.01628 1.76211 -0.01110 -0.00375 0.01727 -194.50642 -536.68862 283.83897 -0.00261 0.00000 0.00000 0.00000 - C 2.64763 0.93136 2.66507 0.01687 -0.04022 -0.01290 -468.02745 25.61258 52.34547 0.00238 0.00000 0.00000 0.00000 - C 1.80302 1.77840 3.55163 -0.02617 0.02318 0.00942 341.19717 109.85094 -87.75371 -0.00443 0.00000 0.00000 0.00000 - C 2.66785 2.67396 4.44572 0.01773 -0.00440 0.02016 270.60274 -589.55779 182.48919 -0.00232 0.00000 0.00000 0.00000 - C 1.75986 1.75499 -0.02295 0.02333 -0.00848 0.01817 -842.82743 357.18731 -327.93813 0.00766 0.00000 0.00000 0.00000 - C 2.65204 2.59268 0.89266 -0.01446 0.05573 -0.01956 -154.59645 -482.30814 62.47249 -0.00152 0.00000 0.00000 0.00000 - C 1.75700 3.56515 1.76478 0.04228 -0.02106 0.01332 -493.98025 615.90086 -18.28378 0.00170 0.00000 0.00000 0.00000 - C 2.71817 4.43466 2.68646 -0.03561 0.01453 -0.02580 -525.84298 52.57676 -32.67055 -0.00331 0.00000 0.00000 0.00000 - C 3.55122 1.77669 1.79543 0.01418 0.00684 -0.00729 277.69501 149.87201 -191.54445 0.00287 0.00000 0.00000 0.00000 - C 4.43993 2.67988 2.68638 -0.00051 0.00173 -0.01129 319.81800 -220.29579 32.70597 -0.00618 0.00000 0.00000 0.00000 - C 3.54609 0.00206 0.03208 0.02296 -0.00106 -0.01317 -647.42723 616.84026 -426.04935 0.00499 0.00000 0.00000 0.00000 - C 4.46647 0.89972 0.88611 -0.01730 -0.00506 0.01002 -177.48826 184.70883 -215.38269 -0.00361 0.00000 0.00000 0.00000 -16 -time= 653.000 (fs) Energy= -92.34934 (Hartree) Temperature= 269.799 (Given Temp.= 615.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04056 3.55967 3.52214 0.00900 -0.01234 0.04823 153.47395 0.46379 -425.25988 -0.00640 0.00000 0.00000 0.00000 - C 0.90389 4.44804 4.45378 -0.02253 -0.00400 -0.02672 808.62719 -362.20249 -491.91035 0.00641 0.00000 0.00000 0.00000 - C 0.07263 1.80535 1.79793 -0.03929 -0.02655 -0.00444 591.35710 299.35591 78.07559 -0.00410 0.00000 0.00000 0.00000 - C 0.89476 2.67751 2.68765 0.00722 0.02545 -0.01639 623.06383 -298.17472 1537.11704 0.00823 0.00000 0.00000 0.00000 - C 1.77936 0.01073 1.76569 -0.00563 -0.00383 0.01327 -241.80290 -555.72212 357.28659 -0.00222 0.00000 0.00000 0.00000 - C 2.64362 0.92995 2.66506 0.02208 -0.03866 -0.01656 -401.09905 -141.02421 -0.89246 0.00151 0.00000 0.00000 0.00000 - C 1.80537 1.78046 3.55113 -0.02540 0.01745 0.01617 234.93449 206.76218 -49.32248 -0.00411 0.00000 0.00000 0.00000 - C 2.67131 2.66784 4.44840 0.01804 0.00300 0.01878 345.95965 -611.65289 267.22333 -0.00219 0.00000 0.00000 0.00000 - C 1.75234 1.75823 -0.02550 0.03223 -0.01336 0.02058 -751.56077 324.38472 -254.77703 0.00776 0.00000 0.00000 0.00000 - C 2.64988 2.59014 0.89248 -0.01414 0.06115 -0.02062 -215.56237 -254.28102 -18.33999 -0.00232 0.00000 0.00000 0.00000 - C 1.75378 3.57048 1.76514 0.04341 -0.02735 0.01599 -321.79040 532.63269 36.77199 0.00139 0.00000 0.00000 0.00000 - C 2.71140 4.43579 2.68506 -0.03332 0.01975 -0.02981 -676.96453 113.23442 -139.98828 -0.00145 0.00000 0.00000 0.00000 - C 3.55460 1.77849 1.79320 0.00951 0.00340 -0.00568 338.35515 179.24686 -223.12765 0.00307 0.00000 0.00000 0.00000 - C 4.44313 2.67774 2.68624 -0.00888 0.00721 -0.01223 319.82787 -214.53647 -13.99402 -0.00605 0.00000 0.00000 0.00000 - C 3.54052 0.00822 0.02724 0.02487 -0.00800 -0.00874 -556.42047 616.53575 -483.55697 0.00412 0.00000 0.00000 0.00000 - C 4.46396 0.90137 0.88435 -0.01725 -0.00338 0.00831 -250.39876 164.97760 -175.30543 -0.00366 0.00000 0.00000 0.00000 -16 -time= 654.000 (fs) Energy= -92.34815 (Hartree) Temperature= 254.673 (Given Temp.= 615.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03864 3.55917 3.51986 0.00737 -0.01321 0.05225 192.12859 -50.74598 -228.56036 -0.00490 0.00000 0.00000 0.00000 - C 0.91111 4.44422 4.44772 -0.03077 -0.00160 -0.02046 721.78321 -381.77883 -606.94401 0.00617 0.00000 0.00000 0.00000 - C 0.07696 1.80727 1.79853 -0.03653 -0.03100 -0.00217 433.13699 191.60665 60.25181 -0.00551 0.00000 0.00000 0.00000 - C 0.90134 2.67556 2.70246 0.00231 0.02931 -0.03023 658.19993 -194.97134 1481.68433 0.00780 0.00000 0.00000 0.00000 - C 1.77669 0.00496 1.76984 0.00021 -0.00382 0.00835 -267.13424 -576.19334 415.27043 -0.00169 0.00000 0.00000 0.00000 - C 2.64049 0.92692 2.66436 0.02585 -0.03517 -0.01828 -312.72272 -302.67767 -69.68519 0.00063 0.00000 0.00000 0.00000 - C 1.80669 1.78327 3.55131 -0.02292 0.01027 0.02195 131.43623 280.92726 17.35928 -0.00340 0.00000 0.00000 0.00000 - C 2.67555 2.66180 4.45187 0.01715 0.01008 0.01659 423.71430 -604.21146 347.36680 -0.00193 0.00000 0.00000 0.00000 - C 1.74610 1.76095 -0.02721 0.03904 -0.01658 0.02121 -623.90752 271.61922 -171.48540 0.00750 0.00000 0.00000 0.00000 - C 2.64712 2.59011 0.89144 -0.01206 0.06366 -0.01983 -276.03350 -2.47723 -104.13255 -0.00311 0.00000 0.00000 0.00000 - C 1.75234 3.57471 1.76618 0.04207 -0.03143 0.01725 -144.21690 423.47496 103.40557 0.00106 0.00000 0.00000 0.00000 - C 2.70319 4.43775 2.68241 -0.02889 0.02331 -0.03177 -820.84848 196.18303 -264.93113 0.00037 0.00000 0.00000 0.00000 - C 3.55841 1.78043 1.79072 0.00387 0.00008 -0.00463 380.63654 194.85634 -248.56701 0.00316 0.00000 0.00000 0.00000 - C 4.44598 2.67587 2.68559 -0.01632 0.01173 -0.01246 285.60782 -186.34080 -64.90526 -0.00566 0.00000 0.00000 0.00000 - C 3.53595 0.01411 0.02201 0.02536 -0.01406 -0.00436 -457.72272 588.41308 -523.84809 0.00303 0.00000 0.00000 0.00000 - C 4.46072 0.90289 0.88293 -0.01574 -0.00179 0.00665 -324.05754 152.31613 -142.27923 -0.00352 0.00000 0.00000 0.00000 -16 -time= 655.000 (fs) Energy= -92.34774 (Hartree) Temperature= 248.690 (Given Temp.= 614.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03639 3.55810 3.51972 0.00562 -0.01281 0.05325 224.65464 -106.09395 -13.73542 -0.00297 0.00000 0.00000 0.00000 - C 0.91712 4.44030 4.44074 -0.03740 0.00011 -0.01242 601.13041 -392.19152 -698.01477 0.00551 0.00000 0.00000 0.00000 - C 0.07981 1.80792 1.79905 -0.03307 -0.03357 -0.00045 285.66400 64.75605 51.81739 -0.00661 0.00000 0.00000 0.00000 - C 0.90808 2.67481 2.71617 -0.00303 0.03102 -0.04223 674.35813 -75.05307 1370.83815 0.00676 0.00000 0.00000 0.00000 - C 1.77400 -0.00101 1.77438 0.00601 -0.00348 0.00277 -268.92443 -597.75565 454.09786 -0.00107 0.00000 0.00000 0.00000 - C 2.63841 0.92240 2.66290 0.02809 -0.03008 -0.01783 -208.42853 -451.76444 -146.35017 -0.00025 0.00000 0.00000 0.00000 - C 1.80706 1.78654 3.55239 -0.01882 0.00224 0.02632 37.50634 326.45831 108.73363 -0.00236 0.00000 0.00000 0.00000 - C 2.68054 2.65612 4.45607 0.01507 0.01649 0.01374 499.22185 -568.27798 419.75703 -0.00155 0.00000 0.00000 0.00000 - C 1.74142 1.76300 -0.02806 0.04320 -0.01772 0.01992 -467.89072 205.48728 -85.08482 0.00693 0.00000 0.00000 0.00000 - C 2.64383 2.59273 0.88956 -0.00834 0.06312 -0.01722 -328.89216 262.05640 -187.59829 -0.00388 0.00000 0.00000 0.00000 - C 1.75263 3.57768 1.76794 0.03825 -0.03307 0.01683 29.13718 297.15054 176.08290 0.00079 0.00000 0.00000 0.00000 - C 2.69370 4.44070 2.67842 -0.02223 0.02490 -0.03139 -949.07807 295.05460 -399.58737 0.00196 0.00000 0.00000 0.00000 - C 3.56241 1.78241 1.78801 -0.00249 -0.00279 -0.00417 400.52294 197.19257 -270.30537 0.00317 0.00000 0.00000 0.00000 - C 4.44819 2.67448 2.68441 -0.02230 0.01487 -0.01186 220.64243 -139.38807 -117.34901 -0.00505 0.00000 0.00000 0.00000 - C 3.53238 0.01946 0.01653 0.02438 -0.01877 -0.00049 -356.92184 535.92285 -547.21517 0.00184 0.00000 0.00000 0.00000 - C 4.45680 0.90436 0.88177 -0.01284 -0.00060 0.00526 -392.70216 146.44607 -116.08657 -0.00321 0.00000 0.00000 0.00000 -16 -time= 656.000 (fs) Energy= -92.34818 (Hartree) Temperature= 254.824 (Given Temp.= 614.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03388 3.55650 3.52180 0.00377 -0.01115 0.05104 250.65771 -160.57562 207.55616 -0.00075 0.00000 0.00000 0.00000 - C 0.92165 4.43633 4.43316 -0.04194 0.00105 -0.00288 452.61603 -396.29751 -757.84538 0.00448 0.00000 0.00000 0.00000 - C 0.08133 1.80718 1.79955 -0.02928 -0.03416 0.00058 151.44156 -74.07356 50.56628 -0.00737 0.00000 0.00000 0.00000 - C 0.91478 2.67534 2.72828 -0.00839 0.03043 -0.05160 669.63127 53.11878 1211.25816 0.00530 0.00000 0.00000 0.00000 - C 1.77153 -0.00720 1.77909 0.01140 -0.00264 -0.00336 -247.12447 -619.18944 470.91628 -0.00045 0.00000 0.00000 0.00000 - C 2.63747 0.91658 2.66068 0.02881 -0.02376 -0.01530 -94.06194 -582.12436 -222.23100 -0.00110 0.00000 0.00000 0.00000 - C 1.80666 1.78993 3.55459 -0.01356 -0.00591 0.02889 -40.35539 339.64833 219.45522 -0.00116 0.00000 0.00000 0.00000 - C 2.68621 2.65105 4.46089 0.01200 0.02175 0.01037 567.70814 -506.31388 481.82745 -0.00104 0.00000 0.00000 0.00000 - C 1.73848 1.76434 -0.02810 0.04430 -0.01658 0.01676 -293.74586 134.25377 -3.24790 0.00610 0.00000 0.00000 0.00000 - C 2.64016 2.59801 0.88695 -0.00308 0.05944 -0.01296 -367.44902 527.65243 -261.41941 -0.00460 0.00000 0.00000 0.00000 - C 1.75452 3.57932 1.77042 0.03202 -0.03225 0.01461 188.52604 163.13187 248.13553 0.00057 0.00000 0.00000 0.00000 - C 2.68317 4.44472 2.67307 -0.01353 0.02437 -0.02853 -1052.67030 402.11184 -534.84270 0.00322 0.00000 0.00000 0.00000 - C 3.56636 1.78429 1.78510 -0.00935 -0.00504 -0.00428 394.83389 187.95244 -290.83733 0.00309 0.00000 0.00000 0.00000 - C 4.44949 2.67369 2.68273 -0.02653 0.01624 -0.01027 130.46498 -79.15674 -168.03531 -0.00423 0.00000 0.00000 0.00000 - C 3.52978 0.02411 0.01098 0.02201 -0.02179 0.00265 -259.74642 464.17676 -555.67298 0.00066 0.00000 0.00000 0.00000 - C 4.45229 0.90582 0.88081 -0.00874 -0.00004 0.00423 -450.72623 145.68488 -95.58307 -0.00270 0.00000 0.00000 0.00000 -16 -time= 657.000 (fs) Energy= -92.34928 (Hartree) Temperature= 272.611 (Given Temp.= 614.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03119 3.55441 3.52602 0.00187 -0.00828 0.04560 269.73164 -209.11624 422.81647 0.00160 0.00000 0.00000 0.00000 - C 0.92449 4.43236 4.42536 -0.04405 0.00133 0.00766 284.15576 -397.26806 -780.01414 0.00317 0.00000 0.00000 0.00000 - C 0.08164 1.80501 1.80009 -0.02540 -0.03275 0.00079 31.63763 -217.23974 53.65216 -0.00777 0.00000 0.00000 0.00000 - C 0.92121 2.67715 2.73841 -0.01330 0.02738 -0.05790 643.73878 180.48656 1012.80329 0.00362 0.00000 0.00000 0.00000 - C 1.76950 -0.01359 1.78372 0.01617 -0.00116 -0.00967 -202.99296 -638.50754 463.25882 0.00010 0.00000 0.00000 0.00000 - C 2.63772 0.90969 2.65779 0.02820 -0.01674 -0.01092 24.63316 -688.84866 -288.87960 -0.00187 0.00000 0.00000 0.00000 - C 1.80569 1.79313 3.55801 -0.00755 -0.01347 0.02946 -97.32191 319.64469 342.67687 0.00006 0.00000 0.00000 0.00000 - C 2.69247 2.64683 4.46620 0.00815 0.02562 0.00654 625.33478 -422.57997 531.48315 -0.00040 0.00000 0.00000 0.00000 - C 1.73735 1.76502 -0.02743 0.04226 -0.01321 0.01207 -113.28636 67.05741 66.46397 0.00505 0.00000 0.00000 0.00000 - C 2.63631 2.60583 0.88376 0.00321 0.05280 -0.00739 -385.20795 782.18653 -318.87536 -0.00520 0.00000 0.00000 0.00000 - C 1.75776 3.57963 1.77354 0.02366 -0.02909 0.01077 324.35767 31.10087 312.31711 0.00037 0.00000 0.00000 0.00000 - C 2.67194 4.44981 2.66646 -0.00308 0.02172 -0.02330 -1123.13930 508.95952 -660.79362 0.00411 0.00000 0.00000 0.00000 - C 3.56997 1.78598 1.78198 -0.01633 -0.00647 -0.00465 361.26219 169.52431 -312.55082 0.00293 0.00000 0.00000 0.00000 - C 4.44971 2.67356 2.68060 -0.02876 0.01575 -0.00776 21.82869 -12.61035 -213.01903 -0.00327 0.00000 0.00000 0.00000 - C 3.52806 0.02790 0.00546 0.01859 -0.02311 0.00504 -171.59752 379.71589 -552.08933 -0.00049 0.00000 0.00000 0.00000 - C 4.44736 0.90729 0.88002 -0.00375 -0.00020 0.00361 -493.13430 147.49477 -79.24995 -0.00200 0.00000 0.00000 0.00000 -16 -time= 658.000 (fs) Energy= -92.35059 (Hartree) Temperature= 297.963 (Given Temp.= 613.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02837 3.55194 3.53222 0.00001 -0.00435 0.03716 281.61445 -246.79499 619.16439 0.00388 0.00000 0.00000 0.00000 - C 0.92554 4.42838 4.41776 -0.04360 0.00112 0.01858 104.98364 -397.77876 -759.88418 0.00172 0.00000 0.00000 0.00000 - C 0.08091 1.80144 1.80067 -0.02157 -0.02935 0.00021 -73.67542 -356.99089 57.78936 -0.00780 0.00000 0.00000 0.00000 - C 0.92720 2.68012 2.74628 -0.01735 0.02191 -0.06078 598.09736 297.22757 786.93327 0.00186 0.00000 0.00000 0.00000 - C 1.76811 -0.02012 1.78802 0.01996 0.00097 -0.01575 -138.66314 -653.00925 429.97927 0.00050 0.00000 0.00000 0.00000 - C 2.63914 0.90200 2.65440 0.02632 -0.00935 -0.00515 142.49600 -769.03068 -338.71381 -0.00252 0.00000 0.00000 0.00000 - C 1.80438 1.79581 3.56272 -0.00142 -0.01972 0.02793 -130.21920 268.33736 470.59838 0.00119 0.00000 0.00000 0.00000 - C 2.69916 2.64361 4.47187 0.00370 0.02780 0.00242 668.74914 -322.25480 566.76843 0.00034 0.00000 0.00000 0.00000 - C 1.73796 1.76515 -0.02625 0.03718 -0.00792 0.00641 61.07524 13.01952 117.78135 0.00386 0.00000 0.00000 0.00000 - C 2.63253 2.61597 0.88021 0.01006 0.04335 -0.00092 -377.64161 1013.93436 -354.48096 -0.00561 0.00000 0.00000 0.00000 - C 1.76204 3.57873 1.77716 0.01360 -0.02393 0.00557 427.85718 -89.64467 361.90762 0.00016 0.00000 0.00000 0.00000 - C 2.66041 4.45588 2.65878 0.00856 0.01714 -0.01609 -1152.89899 607.10396 -767.84467 0.00463 0.00000 0.00000 0.00000 - C 3.57296 1.78743 1.77861 -0.02296 -0.00711 -0.00504 298.74276 145.09852 -336.64723 0.00269 0.00000 0.00000 0.00000 - C 4.44874 2.67409 2.67812 -0.02897 0.01347 -0.00459 -97.63536 52.77261 -248.52988 -0.00220 0.00000 0.00000 0.00000 - C 3.52710 0.03079 0.00006 0.01437 -0.02274 0.00669 -96.70160 289.13965 -539.42156 -0.00160 0.00000 0.00000 0.00000 - C 4.44220 0.90878 0.87937 0.00175 -0.00110 0.00328 -516.18045 148.87048 -65.39978 -0.00109 0.00000 0.00000 0.00000 -16 -time= 659.000 (fs) Energy= -92.35157 (Hartree) Temperature= 324.288 (Given Temp.= 613.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02551 3.54925 3.54006 -0.00168 0.00030 0.02609 286.42044 -269.08498 784.41828 0.00590 0.00000 0.00000 0.00000 - C 0.92479 4.42439 4.41081 -0.04054 0.00080 0.02922 -74.94954 -399.76657 -695.06806 0.00027 0.00000 0.00000 0.00000 - C 0.07926 1.79658 1.80126 -0.01785 -0.02423 -0.00103 -164.71392 -485.34418 59.63285 -0.00741 0.00000 0.00000 0.00000 - C 0.93255 2.68405 2.75175 -0.02027 0.01423 -0.06013 535.81819 393.45430 546.66119 0.00013 0.00000 0.00000 0.00000 - C 1.76753 -0.02672 1.79174 0.02260 0.00366 -0.02117 -57.67576 -659.89229 371.47170 0.00072 0.00000 0.00000 0.00000 - C 2.64169 0.89379 2.65074 0.02345 -0.00204 0.00159 254.67002 -820.84980 -365.78820 -0.00302 0.00000 0.00000 0.00000 - C 1.80300 1.79772 3.56867 0.00440 -0.02411 0.02428 -138.22049 190.53431 594.88887 0.00211 0.00000 0.00000 0.00000 - C 2.70611 2.64149 4.47773 -0.00106 0.02831 -0.00192 695.40854 -211.76618 586.32510 0.00116 0.00000 0.00000 0.00000 - C 1.74013 1.76495 -0.02479 0.02948 -0.00131 0.00045 217.19552 -19.81820 146.49416 0.00264 0.00000 0.00000 0.00000 - C 2.62911 2.62808 0.87657 0.01686 0.03145 0.00597 -341.88946 1211.47502 -364.18618 -0.00579 0.00000 0.00000 0.00000 - C 1.76696 3.57682 1.78107 0.00257 -0.01708 -0.00057 491.79372 -190.96341 391.15794 0.00003 0.00000 0.00000 0.00000 - C 2.64905 4.46277 2.65030 0.02068 0.01100 -0.00735 -1136.31589 688.63700 -847.69992 0.00474 0.00000 0.00000 0.00000 - C 3.57504 1.78861 1.77498 -0.02884 -0.00697 -0.00514 208.07647 117.80495 -363.23052 0.00238 0.00000 0.00000 0.00000 - C 4.44654 2.67519 2.67540 -0.02723 0.00971 -0.00112 -219.93500 109.76260 -271.79118 -0.00108 0.00000 0.00000 0.00000 - C 3.52671 0.03279 -0.00514 0.00986 -0.02092 0.00782 -38.30910 199.10899 -520.49879 -0.00268 0.00000 0.00000 0.00000 - C 4.43702 0.91025 0.87884 0.00733 -0.00264 0.00314 -517.37374 146.70843 -52.78725 -0.00009 0.00000 0.00000 0.00000 -16 -time= 660.000 (fs) Energy= -92.35169 (Hartree) Temperature= 344.260 (Given Temp.= 613.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02266 3.54652 3.54913 -0.00301 0.00540 0.01296 284.64349 -272.72467 907.39965 0.00756 0.00000 0.00000 0.00000 - C 0.92234 4.42035 4.40495 -0.03502 0.00072 0.03888 -245.35610 -403.70860 -585.75111 -0.00106 0.00000 0.00000 0.00000 - C 0.07684 1.79063 1.80183 -0.01423 -0.01756 -0.00272 -242.10682 -595.24153 56.38160 -0.00661 0.00000 0.00000 0.00000 - C 0.93716 2.68865 2.75481 -0.02203 0.00469 -0.05617 460.98060 459.87443 305.65012 -0.00153 0.00000 0.00000 0.00000 - C 1.76789 -0.03328 1.79464 0.02390 0.00677 -0.02546 35.61894 -656.57980 289.84009 0.00075 0.00000 0.00000 0.00000 - C 2.64526 0.88535 2.64709 0.01973 0.00493 0.00868 357.17348 -844.24278 -365.78616 -0.00339 0.00000 0.00000 0.00000 - C 1.80178 1.79865 3.57574 0.00950 -0.02636 0.01879 -122.30047 93.33993 706.90381 0.00280 0.00000 0.00000 0.00000 - C 2.71315 2.64051 4.48362 -0.00590 0.02711 -0.00637 703.61659 -97.53181 588.85575 0.00200 0.00000 0.00000 0.00000 - C 1.74358 1.76469 -0.02328 0.01978 0.00593 -0.00509 344.17144 -25.66884 150.98420 0.00149 0.00000 0.00000 0.00000 - C 2.62634 2.64173 0.87311 0.02289 0.01756 0.01278 -277.65142 1364.51150 -345.88086 -0.00588 0.00000 0.00000 0.00000 - C 1.77207 3.57416 1.78503 -0.00873 -0.00903 -0.00715 511.44382 -265.69903 395.82559 0.00014 0.00000 0.00000 0.00000 - C 2.63834 4.47024 2.64137 0.03235 0.00374 0.00220 -1070.48915 746.92901 -893.71470 0.00436 0.00000 0.00000 0.00000 - C 3.57596 1.78952 1.77107 -0.03353 -0.00612 -0.00471 91.56488 90.81239 -391.29391 0.00215 0.00000 0.00000 0.00000 - C 4.44316 2.67671 2.67259 -0.02381 0.00491 0.00221 -337.42696 152.22681 -281.41784 0.00003 0.00000 0.00000 0.00000 - C 3.52674 0.03394 -0.01012 0.00536 -0.01794 0.00854 2.19899 115.40340 -497.32108 -0.00367 0.00000 0.00000 0.00000 - C 4.43206 0.91163 0.87843 0.01249 -0.00460 0.00303 -496.08130 138.29959 -40.67515 0.00086 0.00000 0.00000 0.00000 -16 -time= 661.000 (fs) Energy= -92.35066 (Hartree) Temperature= 351.988 (Given Temp.= 612.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01988 3.54397 3.55892 -0.00384 0.01051 -0.00145 277.65517 -255.52532 979.00497 0.00888 0.00000 0.00000 0.00000 - C 0.91837 4.41626 4.40060 -0.02738 0.00119 0.04693 -396.25963 -408.56124 -434.88836 -0.00218 0.00000 0.00000 0.00000 - C 0.07378 1.78383 1.80229 -0.01061 -0.00978 -0.00471 -306.13471 -680.14468 46.00239 -0.00543 0.00000 0.00000 0.00000 - C 0.94094 2.69353 2.75558 -0.02262 -0.00611 -0.04931 378.03936 488.33591 76.97775 -0.00309 0.00000 0.00000 0.00000 - C 1.76925 -0.03970 1.79653 0.02371 0.01009 -0.02822 136.12937 -641.08021 189.08719 0.00063 0.00000 0.00000 0.00000 - C 2.64972 0.87695 2.64372 0.01526 0.01127 0.01559 446.55031 -840.07849 -336.76840 -0.00367 0.00000 0.00000 0.00000 - C 1.80093 1.79850 3.58373 0.01372 -0.02650 0.01172 -84.96125 -14.94987 798.95801 0.00321 0.00000 0.00000 0.00000 - C 2.72007 2.64065 4.48936 -0.01061 0.02438 -0.01085 692.68491 13.70649 573.57057 0.00283 0.00000 0.00000 0.00000 - C 1.74791 1.76468 -0.02195 0.00887 0.01306 -0.00956 433.48329 -1.43915 132.56863 0.00041 0.00000 0.00000 0.00000 - C 2.62446 2.65637 0.87012 0.02756 0.00237 0.01890 -187.39846 1464.24249 -299.34094 -0.00599 0.00000 0.00000 0.00000 - C 1.77692 3.57108 1.78877 -0.01942 -0.00021 -0.01353 485.00211 -308.57632 373.55898 0.00051 0.00000 0.00000 0.00000 - C 2.62878 4.47801 2.63235 0.04259 -0.00413 0.01174 -956.12014 776.98270 -901.95617 0.00364 0.00000 0.00000 0.00000 - C 3.57549 1.79019 1.76688 -0.03669 -0.00475 -0.00360 -46.55996 66.98774 -418.66237 0.00200 0.00000 0.00000 0.00000 - C 4.43873 2.67846 2.66981 -0.01895 -0.00048 0.00496 -443.30039 175.65037 -277.76338 0.00113 0.00000 0.00000 0.00000 - C 3.52698 0.03437 -0.01483 0.00130 -0.01406 0.00914 24.66447 42.70480 -471.41384 -0.00457 0.00000 0.00000 0.00000 - C 4.42753 0.91285 0.87814 0.01686 -0.00681 0.00284 -453.47446 121.74477 -28.93501 0.00169 0.00000 0.00000 0.00000 -16 -time= 662.000 (fs) Energy= -92.34847 (Hartree) Temperature= 344.812 (Given Temp.= 612.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01721 3.54180 3.56885 -0.00406 0.01521 -0.01618 267.43118 -216.90640 993.06001 0.00994 0.00000 0.00000 0.00000 - C 0.91319 4.41214 4.39812 -0.01796 0.00238 0.05284 -518.75535 -412.04289 -247.99024 -0.00303 0.00000 0.00000 0.00000 - C 0.07021 1.77648 1.80256 -0.00692 -0.00123 -0.00662 -356.71050 -735.07871 27.14242 -0.00399 0.00000 0.00000 0.00000 - C 0.94386 2.69826 2.75430 -0.02226 -0.01743 -0.04024 291.41368 472.89547 -127.55388 -0.00450 0.00000 0.00000 0.00000 - C 1.77163 -0.04582 1.79728 0.02199 0.01344 -0.02906 238.05501 -612.19628 74.95712 0.00048 0.00000 0.00000 0.00000 - C 2.65492 0.86885 2.64093 0.01027 0.01692 0.02188 519.59821 -810.39882 -278.77895 -0.00395 0.00000 0.00000 0.00000 - C 1.80064 1.79724 3.59237 0.01694 -0.02473 0.00352 -29.33491 -125.95715 864.30251 0.00328 0.00000 0.00000 0.00000 - C 2.72670 2.64181 4.49476 -0.01501 0.02029 -0.01531 662.77352 115.82451 539.96522 0.00359 0.00000 0.00000 0.00000 - C 1.75271 1.76521 -0.02100 -0.00236 0.01937 -0.01253 479.55496 53.07958 95.19757 -0.00068 0.00000 0.00000 0.00000 - C 2.62370 2.67142 0.86785 0.03029 -0.01316 0.02378 -76.07438 1504.42929 -226.73329 -0.00604 0.00000 0.00000 0.00000 - C 1.78106 3.56792 1.79201 -0.02871 0.00886 -0.01927 413.95351 -315.84235 324.59346 0.00100 0.00000 0.00000 0.00000 - C 2.62080 4.48577 2.62363 0.05049 -0.01214 0.02073 -797.91480 775.78265 -871.71225 0.00278 0.00000 0.00000 0.00000 - C 3.57349 1.79067 1.76246 -0.03803 -0.00299 -0.00173 -200.70841 48.51967 -442.53006 0.00187 0.00000 0.00000 0.00000 - C 4.43341 2.68024 2.66718 -0.01304 -0.00593 0.00681 -531.57552 177.27205 -262.94929 0.00218 0.00000 0.00000 0.00000 - C 3.52729 0.03422 -0.01926 -0.00200 -0.00971 0.00970 30.67631 -15.17315 -443.15360 -0.00538 0.00000 0.00000 0.00000 - C 4.42360 0.91381 0.87796 0.02011 -0.00908 0.00257 -392.38253 95.79253 -17.81675 0.00244 0.00000 0.00000 0.00000 -16 -time= 663.000 (fs) Energy= -92.34541 (Hartree) Temperature= 324.139 (Given Temp.= 612.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01465 3.54022 3.57833 -0.00355 0.01909 -0.03018 256.40937 -158.11618 947.04958 0.01082 0.00000 0.00000 0.00000 - C 0.90713 4.40803 4.39779 -0.00743 0.00438 0.05607 -605.18485 -411.17831 -32.80217 -0.00357 0.00000 0.00000 0.00000 - C 0.06628 1.76891 1.80256 -0.00317 0.00763 -0.00822 -393.42388 -756.40706 -0.17915 -0.00238 0.00000 0.00000 0.00000 - C 0.94591 2.70237 2.75131 -0.02112 -0.02841 -0.02981 204.85130 410.44253 -298.79713 -0.00576 0.00000 0.00000 0.00000 - C 1.77498 -0.05151 1.79682 0.01881 0.01667 -0.02789 335.29540 -569.50905 -45.09804 0.00038 0.00000 0.00000 0.00000 - C 2.66066 0.86127 2.63899 0.00482 0.02173 0.02706 574.01653 -757.53824 -193.68699 -0.00425 0.00000 0.00000 0.00000 - C 1.80105 1.79492 3.60135 0.01915 -0.02149 -0.00520 40.87790 -232.13971 897.81781 0.00299 0.00000 0.00000 0.00000 - C 2.73285 2.64384 4.49963 -0.01892 0.01518 -0.01964 614.67235 203.17843 487.62273 0.00422 0.00000 0.00000 0.00000 - C 1.75751 1.76656 -0.02055 -0.01304 0.02433 -0.01374 480.31142 135.19782 44.69211 -0.00182 0.00000 0.00000 0.00000 - C 2.62419 2.68624 0.86653 0.03072 -0.02819 0.02699 48.93938 1482.51792 -132.55867 -0.00591 0.00000 0.00000 0.00000 - C 1.78409 3.56506 1.79452 -0.03595 0.01764 -0.02390 303.13645 -285.76817 250.94378 0.00146 0.00000 0.00000 0.00000 - C 2.61476 4.49319 2.61559 0.05556 -0.01992 0.02872 -604.35396 742.08880 -804.46716 0.00190 0.00000 0.00000 0.00000 - C 3.56985 1.79104 1.75786 -0.03743 -0.00111 0.00089 -364.02519 37.08074 -459.72421 0.00169 0.00000 0.00000 0.00000 - C 4.42744 2.68180 2.66477 -0.00642 -0.01100 0.00749 -597.70653 156.35322 -240.50243 0.00313 0.00000 0.00000 0.00000 - C 3.52752 0.03365 -0.02339 -0.00437 -0.00519 0.01025 23.07479 -56.10733 -412.60441 -0.00606 0.00000 0.00000 0.00000 - C 4.42043 0.91440 0.87789 0.02194 -0.01109 0.00219 -316.89048 59.90459 -7.70567 0.00316 0.00000 0.00000 0.00000 -16 -time= 664.000 (fs) Energy= -92.34204 (Hartree) Temperature= 295.203 (Given Temp.= 611.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01217 3.53940 3.58675 -0.00235 0.02170 -0.04248 247.68720 -82.03262 842.72587 0.01155 0.00000 0.00000 0.00000 - C 0.90063 4.40401 4.39980 0.00372 0.00709 0.05635 -650.33324 -402.53500 200.70192 -0.00378 0.00000 0.00000 0.00000 - C 0.06212 1.76149 1.80221 0.00063 0.01631 -0.00929 -415.81350 -742.28714 -34.84869 -0.00073 0.00000 0.00000 0.00000 - C 0.94712 2.70538 2.74700 -0.01954 -0.03815 -0.01896 121.40201 301.15763 -430.78925 -0.00694 0.00000 0.00000 0.00000 - C 1.77920 -0.05664 1.79519 0.01425 0.01960 -0.02452 421.93927 -513.18097 -163.09177 0.00036 0.00000 0.00000 0.00000 - C 2.66674 0.85443 2.63814 -0.00075 0.02562 0.03073 607.72707 -684.46511 -85.30724 -0.00451 0.00000 0.00000 0.00000 - C 1.80227 1.79165 3.61032 0.02039 -0.01725 -0.01400 122.03092 -327.54472 896.81115 0.00239 0.00000 0.00000 0.00000 - C 2.73835 2.64655 4.50380 -0.02223 0.00934 -0.02387 550.03768 271.38064 416.60209 0.00466 0.00000 0.00000 0.00000 - C 1.76188 1.76896 -0.02067 -0.02239 0.02748 -0.01324 437.10545 240.07254 -12.03766 -0.00293 0.00000 0.00000 0.00000 - C 2.62598 2.70023 0.86630 0.02867 -0.04178 0.02822 178.68172 1399.25975 -23.06533 -0.00564 0.00000 0.00000 0.00000 - C 1.78569 3.56287 1.79609 -0.04063 0.02554 -0.02707 159.97315 -218.75289 156.56093 0.00180 0.00000 0.00000 0.00000 - C 2.61090 4.49995 2.60855 0.05736 -0.02699 0.03546 -385.98889 676.10724 -703.47373 0.00107 0.00000 0.00000 0.00000 - C 3.56456 1.79138 1.75319 -0.03475 0.00063 0.00413 -529.00901 33.22623 -467.04818 0.00150 0.00000 0.00000 0.00000 - C 4.42105 2.68294 2.66262 0.00045 -0.01531 0.00696 -638.45218 113.92545 -215.08311 0.00396 0.00000 0.00000 0.00000 - C 3.52757 0.03286 -0.02719 -0.00569 -0.00090 0.01083 5.43712 -79.17795 -379.66290 -0.00655 0.00000 0.00000 0.00000 - C 4.41811 0.91455 0.87790 0.02229 -0.01260 0.00178 -232.42477 14.84694 1.00590 0.00380 0.00000 0.00000 0.00000 -16 -time= 665.000 (fs) Energy= -92.33901 (Hartree) Temperature= 265.792 (Given Temp.= 611.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00973 3.53946 3.59361 -0.00054 0.02277 -0.05210 244.17296 6.68500 685.66128 0.01213 0.00000 0.00000 0.00000 - C 0.89412 4.40018 4.40421 0.01475 0.01040 0.05344 -650.85385 -382.97959 441.35018 -0.00369 0.00000 0.00000 0.00000 - C 0.05788 1.75456 1.80146 0.00448 0.02434 -0.00950 -423.40539 -692.63414 -74.87716 0.00085 0.00000 0.00000 0.00000 - C 0.94755 2.70687 2.74179 -0.01754 -0.04589 -0.00859 42.80136 148.87382 -521.21046 -0.00801 0.00000 0.00000 0.00000 - C 1.78413 -0.06108 1.79249 0.00864 0.02213 -0.01914 492.29206 -444.06185 -270.08546 0.00044 0.00000 0.00000 0.00000 - C 2.67294 0.84848 2.63855 -0.00639 0.02862 0.03278 619.90816 -594.42463 40.93260 -0.00464 0.00000 0.00000 0.00000 - C 1.80437 1.78757 3.61892 0.02070 -0.01252 -0.02237 210.58650 -408.03245 860.34639 0.00155 0.00000 0.00000 0.00000 - C 2.74306 2.64973 4.50707 -0.02486 0.00323 -0.02786 470.89400 317.16717 326.82758 0.00487 0.00000 0.00000 0.00000 - C 1.76543 1.77257 -0.02135 -0.02971 0.02859 -0.01121 354.43078 361.02781 -68.03323 -0.00396 0.00000 0.00000 0.00000 - C 2.62901 2.71283 0.86724 0.02426 -0.05299 0.02738 303.29778 1259.23760 94.22344 -0.00531 0.00000 0.00000 0.00000 - C 1.78563 3.56170 1.79656 -0.04247 0.03187 -0.02854 -5.96360 -117.38611 46.87662 0.00202 0.00000 0.00000 0.00000 - C 2.60935 4.50575 2.60282 0.05575 -0.03296 0.04084 -155.38369 579.92470 -572.86755 0.00036 0.00000 0.00000 0.00000 - C 3.55768 1.79174 1.74857 -0.03014 0.00192 0.00786 -687.53430 36.61946 -461.68531 0.00131 0.00000 0.00000 0.00000 - C 4.41453 2.68347 2.66071 0.00720 -0.01849 0.00538 -652.39147 52.61404 -191.59930 0.00465 0.00000 0.00000 0.00000 - C 3.52739 0.03201 -0.03063 -0.00589 0.00289 0.01138 -18.08082 -85.00063 -344.07454 -0.00685 0.00000 0.00000 0.00000 - C 4.41666 0.91418 0.87798 0.02115 -0.01341 0.00136 -144.77047 -37.63021 8.21494 0.00429 0.00000 0.00000 0.00000 -16 -time= 666.000 (fs) Energy= -92.33689 (Hartree) Temperature= 244.403 (Given Temp.= 611.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00724 3.54048 3.59846 0.00174 0.02199 -0.05813 248.57825 102.10780 485.39517 0.01257 0.00000 0.00000 0.00000 - C 0.88806 4.39668 4.41098 0.02503 0.01404 0.04735 -606.27676 -349.73882 676.73238 -0.00339 0.00000 0.00000 0.00000 - C 0.05373 1.74847 1.80029 0.00816 0.03126 -0.00876 -415.76066 -609.26277 -116.98130 0.00226 0.00000 0.00000 0.00000 - C 0.94725 2.70647 2.73608 -0.01537 -0.05089 0.00046 -29.36375 -39.55679 -571.38112 -0.00889 0.00000 0.00000 0.00000 - C 1.78954 -0.06472 1.78892 0.00228 0.02418 -0.01206 541.77516 -363.31114 -357.76802 0.00064 0.00000 0.00000 0.00000 - C 2.67904 0.84358 2.64034 -0.01189 0.03075 0.03294 609.84043 -490.49582 179.06995 -0.00457 0.00000 0.00000 0.00000 - C 1.80740 1.78285 3.62681 0.02007 -0.00776 -0.02990 303.10745 -471.52176 789.28744 0.00056 0.00000 0.00000 0.00000 - C 2.74685 2.65312 4.50925 -0.02664 -0.00278 -0.03151 379.48382 339.04687 218.52930 0.00481 0.00000 0.00000 0.00000 - C 1.76782 1.77747 -0.02253 -0.03455 0.02754 -0.00784 239.56764 490.30825 -117.11203 -0.00485 0.00000 0.00000 0.00000 - C 2.63314 2.72353 0.86935 0.01770 -0.06100 0.02430 413.19737 1070.70455 211.17306 -0.00499 0.00000 0.00000 0.00000 - C 1.78380 3.56183 1.79584 -0.04142 0.03604 -0.02818 -183.90235 12.85492 -71.72018 0.00210 0.00000 0.00000 0.00000 - C 2.61009 4.51032 2.59865 0.05087 -0.03743 0.04479 74.19555 457.16109 -417.34314 -0.00022 0.00000 0.00000 0.00000 - C 3.54936 1.79220 1.74416 -0.02369 0.00249 0.01197 -832.00118 45.51817 -441.36824 0.00106 0.00000 0.00000 0.00000 - C 4.40813 2.68323 2.65896 0.01337 -0.02035 0.00293 -639.48002 -23.56949 -174.48120 0.00524 0.00000 0.00000 0.00000 - C 3.52696 0.03126 -0.03368 -0.00493 0.00587 0.01180 -43.09256 -75.30552 -305.85715 -0.00695 0.00000 0.00000 0.00000 - C 4.41606 0.91323 0.87812 0.01866 -0.01330 0.00092 -59.86838 -94.93955 13.82507 0.00462 0.00000 0.00000 0.00000 -16 -time= 667.000 (fs) Energy= -92.33606 (Hartree) Temperature= 238.135 (Given Temp.= 610.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00461 3.54245 3.60101 0.00430 0.01927 -0.05995 263.09366 197.06032 255.16021 0.01287 0.00000 0.00000 0.00000 - C 0.88287 4.39367 4.41992 0.03405 0.01785 0.03817 -518.42286 -301.00077 894.27018 -0.00294 0.00000 0.00000 0.00000 - C 0.04980 1.74352 1.79872 0.01147 0.03663 -0.00695 -393.23023 -495.69495 -157.34756 0.00347 0.00000 0.00000 0.00000 - C 0.94631 2.70393 2.73022 -0.01309 -0.05277 0.00754 -94.48337 -254.25329 -586.02721 -0.00951 0.00000 0.00000 0.00000 - C 1.79521 -0.06744 1.78473 -0.00443 0.02562 -0.00364 566.90765 -272.41571 -418.79532 0.00090 0.00000 0.00000 0.00000 - C 2.68481 0.83982 2.64356 -0.01700 0.03207 0.03123 577.49071 -375.68159 322.02972 -0.00427 0.00000 0.00000 0.00000 - C 1.81136 1.77767 3.63367 0.01840 -0.00333 -0.03625 396.04799 -517.68267 686.10561 -0.00056 0.00000 0.00000 0.00000 - C 2.74964 2.65648 4.51017 -0.02765 -0.00822 -0.03465 278.73200 336.88691 92.34180 0.00451 0.00000 0.00000 0.00000 - C 1.76884 1.78367 -0.02406 -0.03658 0.02433 -0.00349 101.66967 619.57440 -153.60630 -0.00559 0.00000 0.00000 0.00000 - C 2.63814 2.73199 0.87254 0.00938 -0.06512 0.01907 499.35884 845.23880 318.81169 -0.00467 0.00000 0.00000 0.00000 - C 1.78017 3.56347 1.79392 -0.03756 0.03745 -0.02586 -362.65219 164.19811 -192.20048 0.00202 0.00000 0.00000 0.00000 - C 2.61299 4.51345 2.59623 0.04307 -0.03995 0.04718 289.80306 313.06157 -241.67763 -0.00063 0.00000 0.00000 0.00000 - C 3.53981 1.79277 1.74012 -0.01557 0.00206 0.01625 -954.86742 57.08068 -404.03436 0.00070 0.00000 0.00000 0.00000 - C 4.40212 2.68213 2.65729 0.01864 -0.02069 -0.00004 -601.47176 -109.76824 -167.44844 0.00572 0.00000 0.00000 0.00000 - C 3.52631 0.03073 -0.03634 -0.00301 0.00775 0.01197 -64.82957 -53.01907 -265.37909 -0.00688 0.00000 0.00000 0.00000 - C 4.41623 0.91169 0.87830 0.01510 -0.01214 0.00044 16.85381 -153.58450 17.79718 0.00486 0.00000 0.00000 0.00000 -16 -time= 668.000 (fs) Energy= -92.33656 (Hartree) Temperature= 250.744 (Given Temp.= 610.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00172 3.54529 3.60112 0.00700 0.01468 -0.05725 289.24594 283.68689 10.99198 0.01303 0.00000 0.00000 0.00000 - C 0.87896 4.39131 4.43074 0.04122 0.02151 0.02628 -391.09431 -235.42347 1081.29715 -0.00242 0.00000 0.00000 0.00000 - C 0.04623 1.73994 1.79680 0.01424 0.03999 -0.00400 -356.87129 -357.18583 -191.54515 0.00448 0.00000 0.00000 0.00000 - C 0.94479 2.69909 2.72449 -0.01071 -0.05125 0.01225 -152.15699 -483.66451 -572.40618 -0.00983 0.00000 0.00000 0.00000 - C 1.80087 -0.06918 1.78026 -0.01102 0.02622 0.00546 565.63182 -173.35550 -447.01780 0.00116 0.00000 0.00000 0.00000 - C 2.69005 0.83729 2.64819 -0.02164 0.03259 0.02765 523.75440 -252.68397 462.60512 -0.00377 0.00000 0.00000 0.00000 - C 1.81622 1.77220 3.63922 0.01562 0.00055 -0.04123 485.39592 -547.57439 554.48550 -0.00177 0.00000 0.00000 0.00000 - C 2.75135 2.65961 4.50967 -0.02777 -0.01278 -0.03697 171.25224 312.39711 -50.58672 0.00396 0.00000 0.00000 0.00000 - C 1.76835 1.79107 -0.02579 -0.03569 0.01903 0.00161 -48.64438 740.24435 -173.18448 -0.00615 0.00000 0.00000 0.00000 - C 2.64368 2.73796 0.87662 -0.00021 -0.06496 0.01177 553.97077 597.33422 408.24520 -0.00433 0.00000 0.00000 0.00000 - C 1.77486 3.56673 1.79085 -0.03119 0.03568 -0.02164 -531.15408 326.14745 -306.82861 0.00181 0.00000 0.00000 0.00000 - C 2.61778 4.51500 2.59572 0.03294 -0.04010 0.04795 479.45864 154.66314 -51.24469 -0.00090 0.00000 0.00000 0.00000 - C 3.52932 1.79344 1.73663 -0.00609 0.00058 0.02055 -1049.02469 67.26571 -348.32892 0.00019 0.00000 0.00000 0.00000 - C 4.39670 2.68013 2.65556 0.02261 -0.01938 -0.00320 -541.32817 -200.12565 -172.94551 0.00611 0.00000 0.00000 0.00000 - C 3.52552 0.03051 -0.03857 -0.00016 0.00833 0.01187 -79.30617 -22.30479 -223.44121 -0.00665 0.00000 0.00000 0.00000 - C 4.41704 0.90960 0.87849 0.01070 -0.00982 -0.00021 80.87033 -209.42076 19.90432 0.00508 0.00000 0.00000 0.00000 -16 -time= 669.000 (fs) Energy= -92.33806 (Hartree) Temperature= 281.480 (Given Temp.= 610.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00156 3.54883 3.59883 0.00963 0.00832 -0.05008 327.96008 354.21270 -229.39198 0.01302 0.00000 0.00000 0.00000 - C 0.87666 4.38979 4.44300 0.04613 0.02497 0.01216 -230.41990 -152.85266 1226.10649 -0.00191 0.00000 0.00000 0.00000 - C 0.04314 1.73793 1.79466 0.01624 0.04107 -0.00006 -308.46555 -200.86897 -214.70778 0.00528 0.00000 0.00000 0.00000 - C 0.94277 2.69195 2.71910 -0.00830 -0.04624 0.01445 -201.98734 -714.71509 -539.55033 -0.00988 0.00000 0.00000 0.00000 - C 1.80624 -0.06987 1.77587 -0.01707 0.02598 0.01462 537.53501 -69.00041 -438.65211 0.00136 0.00000 0.00000 0.00000 - C 2.69454 0.83605 2.65412 -0.02554 0.03235 0.02238 449.69194 -124.10143 593.36330 -0.00313 0.00000 0.00000 0.00000 - C 1.82188 1.76657 3.64321 0.01163 0.00374 -0.04458 566.60986 -563.03702 398.83694 -0.00300 0.00000 0.00000 0.00000 - C 2.75195 2.66229 4.50759 -0.02704 -0.01602 -0.03823 60.13121 268.50665 -207.75413 0.00320 0.00000 0.00000 0.00000 - C 1.76635 1.79951 -0.02752 -0.03193 0.01179 0.00725 -200.09392 843.70087 -172.19207 -0.00650 0.00000 0.00000 0.00000 - C 2.64938 2.74139 0.88133 -0.01051 -0.06045 0.00263 570.87786 343.37906 470.52970 -0.00395 0.00000 0.00000 0.00000 - C 1.76807 3.57160 1.78677 -0.02260 0.03053 -0.01561 -679.17764 486.26672 -407.82500 0.00155 0.00000 0.00000 0.00000 - C 2.62411 4.51490 2.59720 0.02098 -0.03777 0.04687 633.24084 -9.08541 148.31069 -0.00103 0.00000 0.00000 0.00000 - C 3.51824 1.79416 1.73390 0.00425 -0.00198 0.02472 -1108.20489 71.64139 -273.39284 -0.00047 0.00000 0.00000 0.00000 - C 4.39207 2.67725 2.65364 0.02509 -0.01641 -0.00622 -463.66970 -288.16864 -192.16047 0.00640 0.00000 0.00000 0.00000 - C 3.52470 0.03062 -0.04038 0.00338 0.00747 0.01148 -82.46693 11.74311 -180.96083 -0.00629 0.00000 0.00000 0.00000 - C 4.41833 0.90702 0.87869 0.00575 -0.00634 -0.00107 128.43907 -257.62088 19.44042 0.00534 0.00000 0.00000 0.00000 -16 -time= 670.000 (fs) Energy= -92.33993 (Hartree) Temperature= 324.878 (Given Temp.= 609.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00536 3.55284 3.59435 0.01205 0.00063 -0.03900 379.47287 400.86962 -447.86549 0.01280 0.00000 0.00000 0.00000 - C 0.87622 4.38925 4.45618 0.04847 0.02803 -0.00334 -44.28164 -53.27874 1318.31768 -0.00141 0.00000 0.00000 0.00000 - C 0.04064 1.73758 1.79243 0.01724 0.03964 0.00465 -250.58421 -35.25597 -222.37241 0.00582 0.00000 0.00000 0.00000 - C 0.94033 2.68261 2.71413 -0.00585 -0.03799 0.01437 -243.70787 -933.43599 -497.13940 -0.00970 0.00000 0.00000 0.00000 - C 1.81108 -0.06949 1.77195 -0.02209 0.02468 0.02317 483.84608 37.63863 -392.15318 0.00141 0.00000 0.00000 0.00000 - C 2.69812 0.83613 2.66119 -0.02844 0.03129 0.01557 357.44326 7.45526 707.23111 -0.00246 0.00000 0.00000 0.00000 - C 1.82823 1.76090 3.64545 0.00640 0.00623 -0.04631 634.55790 -566.54248 224.67811 -0.00420 0.00000 0.00000 0.00000 - C 2.75144 2.66439 4.50383 -0.02549 -0.01779 -0.03804 -51.54569 209.95265 -375.64661 0.00228 0.00000 0.00000 0.00000 - C 1.76294 1.80872 -0.02899 -0.02562 0.00302 0.01313 -341.09243 921.40809 -147.69377 -0.00664 0.00000 0.00000 0.00000 - C 2.65484 2.74240 0.88630 -0.02097 -0.05186 -0.00772 545.88623 100.55294 497.25151 -0.00344 0.00000 0.00000 0.00000 - C 1.76009 3.57790 1.78190 -0.01215 0.02204 -0.00795 -797.07656 630.71390 -487.37784 0.00135 0.00000 0.00000 0.00000 - C 2.63154 4.51322 2.60070 0.00804 -0.03280 0.04382 742.73958 -168.46778 350.15648 -0.00099 0.00000 0.00000 0.00000 - C 3.50696 1.79481 1.73211 0.01489 -0.00546 0.02840 -1127.69804 65.45181 -178.84892 -0.00121 0.00000 0.00000 0.00000 - C 4.38833 2.67358 2.65139 0.02598 -0.01185 -0.00880 -373.81494 -367.13693 -224.94624 0.00659 0.00000 0.00000 0.00000 - C 3.52399 0.03106 -0.04177 0.00737 0.00516 0.01079 -71.05230 43.27672 -138.98233 -0.00582 0.00000 0.00000 0.00000 - C 4.41989 0.90409 0.87884 0.00054 -0.00188 -0.00227 156.90777 -293.20173 15.39132 0.00563 0.00000 0.00000 0.00000 -16 -time= 671.000 (fs) Energy= -92.34141 (Hartree) Temperature= 372.216 (Given Temp.= 609.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00979 3.55702 3.58807 0.01403 -0.00785 -0.02493 443.39451 417.31539 -627.79309 0.01237 0.00000 0.00000 0.00000 - C 0.87780 4.38988 4.46968 0.04814 0.03067 -0.01929 157.99667 62.49025 1350.40329 -0.00092 0.00000 0.00000 0.00000 - C 0.03877 1.73888 1.79032 0.01707 0.03567 0.00963 -186.94841 129.99925 -210.72187 0.00606 0.00000 0.00000 0.00000 - C 0.93756 2.67135 2.70958 -0.00333 -0.02689 0.01230 -276.96823 -1126.30035 -454.24791 -0.00938 0.00000 0.00000 0.00000 - C 1.81516 -0.06806 1.76886 -0.02581 0.02235 0.03040 407.78761 142.52140 -308.56241 0.00124 0.00000 0.00000 0.00000 - C 2.70062 0.83752 2.66917 -0.03006 0.02918 0.00763 250.23334 139.04856 797.41722 -0.00180 0.00000 0.00000 0.00000 - C 1.83506 1.75530 3.64583 -0.00005 0.00810 -0.04639 683.67074 -560.49486 37.59538 -0.00534 0.00000 0.00000 0.00000 - C 2.74983 2.66582 4.49834 -0.02316 -0.01787 -0.03618 -160.68278 142.17369 -548.98816 0.00122 0.00000 0.00000 0.00000 - C 1.75833 1.81838 -0.02997 -0.01723 -0.00697 0.01903 -460.95676 966.17561 -97.77051 -0.00660 0.00000 0.00000 0.00000 - C 2.65961 2.74125 0.89112 -0.03087 -0.03997 -0.01852 476.71127 -114.38801 482.11728 -0.00270 0.00000 0.00000 0.00000 - C 1.75133 3.58536 1.77652 -0.00042 0.01065 0.00096 -876.27022 745.28672 -538.05145 0.00126 0.00000 0.00000 0.00000 - C 2.63957 4.51009 2.60617 -0.00519 -0.02540 0.03880 802.54546 -312.64542 546.68675 -0.00070 0.00000 0.00000 0.00000 - C 3.49592 1.79526 1.73145 0.02525 -0.00954 0.03138 -1104.71441 44.47269 -65.75480 -0.00195 0.00000 0.00000 0.00000 - C 4.38555 2.66928 2.64869 0.02541 -0.00598 -0.01075 -277.72521 -430.14982 -269.98491 0.00657 0.00000 0.00000 0.00000 - C 3.52356 0.03172 -0.04276 0.01148 0.00151 0.00981 -42.64945 66.19971 -98.60074 -0.00526 0.00000 0.00000 0.00000 - C 4.42154 0.90097 0.87891 -0.00460 0.00331 -0.00373 164.57588 -311.70480 6.25593 0.00591 0.00000 0.00000 0.00000 -16 -time= 672.000 (fs) Energy= -92.34188 (Hartree) Temperature= 413.999 (Given Temp.= 609.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01497 3.56101 3.58052 0.01535 -0.01648 -0.00916 518.38480 399.17229 -755.55371 0.01170 0.00000 0.00000 0.00000 - C 0.88146 4.39181 4.48287 0.04519 0.03284 -0.03465 366.20243 193.60741 1318.16099 -0.00045 0.00000 0.00000 0.00000 - C 0.03755 1.74173 1.78855 0.01569 0.02925 0.01438 -122.05140 284.60626 -177.85592 0.00603 0.00000 0.00000 0.00000 - C 0.93455 2.65854 2.70539 -0.00071 -0.01358 0.00887 -301.21868 -1280.63491 -419.00262 -0.00892 0.00000 0.00000 0.00000 - C 1.81830 -0.06565 1.76695 -0.02799 0.01903 0.03562 313.77190 241.53751 -191.81533 0.00080 0.00000 0.00000 0.00000 - C 2.70195 0.84018 2.67775 -0.03010 0.02586 -0.00110 132.59943 266.66678 858.41102 -0.00111 0.00000 0.00000 0.00000 - C 1.84215 1.74983 3.64427 -0.00766 0.00949 -0.04478 708.10024 -546.97797 -156.35357 -0.00636 0.00000 0.00000 0.00000 - C 2.74719 2.66653 4.49113 -0.02009 -0.01635 -0.03234 -264.19080 71.84367 -721.23902 0.00004 0.00000 0.00000 0.00000 - C 1.75283 1.82810 -0.03018 -0.00737 -0.01759 0.02464 -550.38996 971.63856 -21.24648 -0.00637 0.00000 0.00000 0.00000 - C 2.66325 2.73838 0.89534 -0.03945 -0.02583 -0.02880 363.89524 -287.05784 421.62220 -0.00165 0.00000 0.00000 0.00000 - C 1.74223 3.59352 1.77098 0.01194 -0.00288 0.01063 -909.99321 816.92215 -553.55972 0.00131 0.00000 0.00000 0.00000 - C 2.64766 4.50578 2.61347 -0.01799 -0.01598 0.03186 809.65410 -431.18041 729.81233 -0.00011 0.00000 0.00000 0.00000 - C 3.48553 1.79531 1.73209 0.03455 -0.01366 0.03310 -1038.70281 5.65737 63.90994 -0.00271 0.00000 0.00000 0.00000 - C 4.38374 2.66457 2.64544 0.02349 0.00089 -0.01179 -181.02303 -471.16797 -325.09729 0.00630 0.00000 0.00000 0.00000 - C 3.52360 0.03247 -0.04337 0.01538 -0.00322 0.00864 3.94806 74.68592 -60.91209 -0.00463 0.00000 0.00000 0.00000 - C 4.42305 0.89788 0.87881 -0.00939 0.00883 -0.00539 151.01368 -309.31881 -9.28072 0.00613 0.00000 0.00000 0.00000 -16 -time= 673.000 (fs) Energy= -92.34103 (Hartree) Temperature= 443.070 (Given Temp.= 608.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02100 3.56445 3.57230 0.01564 -0.02438 0.00686 602.15554 344.48709 -822.23926 0.01071 0.00000 0.00000 0.00000 - C 0.88716 4.39520 4.49508 0.03989 0.03440 -0.04826 569.94866 338.98216 1221.45938 0.00001 0.00000 0.00000 0.00000 - C 0.03694 1.74591 1.78731 0.01312 0.02075 0.01818 -60.73913 418.23186 -123.86759 0.00583 0.00000 0.00000 0.00000 - C 0.93139 2.64469 2.70142 0.00204 0.00124 0.00483 -315.67245 -1385.74725 -397.19992 -0.00829 0.00000 0.00000 0.00000 - C 1.82037 -0.06234 1.76646 -0.02855 0.01490 0.03846 207.35061 330.54660 -48.85660 0.00010 0.00000 0.00000 0.00000 - C 2.70205 0.84404 2.68661 -0.02822 0.02109 -0.01004 10.54214 385.36873 885.84069 -0.00039 0.00000 0.00000 0.00000 - C 1.84917 1.74455 3.64076 -0.01622 0.01069 -0.04159 702.02708 -527.57659 -350.69214 -0.00715 0.00000 0.00000 0.00000 - C 2.74360 2.66659 4.48229 -0.01634 -0.01342 -0.02648 -358.86102 5.49343 -884.27092 -0.00125 0.00000 0.00000 0.00000 - C 1.74680 1.83744 -0.02936 0.00324 -0.02815 0.02946 -602.16244 933.62059 81.81345 -0.00604 0.00000 0.00000 0.00000 - C 2.66536 2.73432 0.89850 -0.04590 -0.01083 -0.03737 211.09292 -406.71037 316.12141 -0.00026 0.00000 0.00000 0.00000 - C 1.73329 3.60188 1.76569 0.02410 -0.01747 0.02022 -893.82978 835.09229 -529.35952 0.00146 0.00000 0.00000 0.00000 - C 2.65530 4.50063 2.62238 -0.02961 -0.00531 0.02345 763.84838 -514.72633 891.29090 0.00078 0.00000 0.00000 0.00000 - C 3.47621 1.79479 1.73415 0.04211 -0.01717 0.03315 -932.15391 -51.84407 205.77747 -0.00351 0.00000 0.00000 0.00000 - C 4.38285 2.65971 2.64157 0.02065 0.00818 -0.01169 -89.06478 -485.16421 -386.80256 0.00570 0.00000 0.00000 0.00000 - C 3.52429 0.03310 -0.04363 0.01866 -0.00858 0.00727 68.63864 63.75782 -26.74179 -0.00394 0.00000 0.00000 0.00000 - C 4.42422 0.89504 0.87849 -0.01351 0.01420 -0.00695 116.87953 -283.81174 -32.27301 0.00622 0.00000 0.00000 0.00000 -16 -time= 674.000 (fs) Energy= -92.33900 (Hartree) Temperature= 457.252 (Given Temp.= 608.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02790 3.56700 3.56405 0.01463 -0.03087 0.02171 690.71354 254.84943 -824.56796 0.00927 0.00000 0.00000 0.00000 - C 0.89475 4.40017 4.50573 0.03256 0.03511 -0.05917 759.44531 496.80104 1064.84726 0.00041 0.00000 0.00000 0.00000 - C 0.03686 1.75113 1.78679 0.00941 0.01079 0.02034 -8.07212 521.56774 -51.84211 0.00576 0.00000 0.00000 0.00000 - C 0.92820 2.63035 2.69750 0.00495 0.01672 0.00085 -319.39818 -1433.41100 -391.85563 -0.00748 0.00000 0.00000 0.00000 - C 1.82132 -0.05828 1.76757 -0.02750 0.01045 0.03848 94.69518 405.89813 111.44110 -0.00076 0.00000 0.00000 0.00000 - C 2.70097 0.84893 2.69538 -0.02415 0.01461 -0.01863 -108.23071 488.88094 877.46414 0.00041 0.00000 0.00000 0.00000 - C 1.85577 1.73952 3.63537 -0.02550 0.01191 -0.03692 660.14793 -502.69321 -539.16289 -0.00756 0.00000 0.00000 0.00000 - C 2.73918 2.66608 4.47200 -0.01196 -0.00937 -0.01860 -441.68386 -50.86614 -1029.44836 -0.00261 0.00000 0.00000 0.00000 - C 1.74069 1.84594 -0.02727 0.01357 -0.03790 0.03295 -611.76557 850.56375 209.20090 -0.00559 0.00000 0.00000 0.00000 - C 2.66562 2.72964 0.90021 -0.04943 0.00353 -0.04314 25.45733 -467.87487 170.87217 0.00143 0.00000 0.00000 0.00000 - C 1.72503 3.60981 1.76105 0.03514 -0.03175 0.02890 -826.65140 793.31367 -464.23393 0.00158 0.00000 0.00000 0.00000 - C 2.66198 4.49507 2.63262 -0.03940 0.00568 0.01408 667.93312 -556.76331 1024.21957 0.00181 0.00000 0.00000 0.00000 - C 3.46830 1.79353 1.73769 0.04726 -0.01929 0.03092 -790.56125 -126.17777 353.40929 -0.00437 0.00000 0.00000 0.00000 - C 4.38279 2.65502 2.63706 0.01735 0.01531 -0.01019 -5.72372 -469.23225 -450.69325 0.00477 0.00000 0.00000 0.00000 - C 3.52578 0.03340 -0.04360 0.02088 -0.01403 0.00574 149.58486 29.99318 3.01396 -0.00315 0.00000 0.00000 0.00000 - C 4.42486 0.89269 0.87786 -0.01663 0.01872 -0.00806 64.10954 -234.84931 -62.66425 0.00607 0.00000 0.00000 0.00000 -16 -time= 675.000 (fs) Energy= -92.33629 (Hartree) Temperature= 460.045 (Given Temp.= 608.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03569 3.56835 3.55640 0.01204 -0.03518 0.03421 778.95653 134.73723 -764.96366 0.00739 0.00000 0.00000 0.00000 - C 0.90401 4.40681 4.51430 0.02364 0.03469 -0.06650 925.91416 664.23179 857.07232 0.00076 0.00000 0.00000 0.00000 - C 0.03717 1.75700 1.78711 0.00470 0.00014 0.02039 30.97444 587.44327 32.08609 0.00602 0.00000 0.00000 0.00000 - C 0.92509 2.61617 2.69347 0.00821 0.03206 -0.00242 -311.26366 -1418.59857 -403.32332 -0.00655 0.00000 0.00000 0.00000 - C 1.82114 -0.05363 1.77035 -0.02502 0.00606 0.03560 -17.85763 465.83616 278.15941 -0.00162 0.00000 0.00000 0.00000 - C 2.69882 0.85462 2.70372 -0.01791 0.00637 -0.02632 -214.52579 569.59783 833.28728 0.00128 0.00000 0.00000 0.00000 - C 1.86155 1.73481 3.62821 -0.03515 0.01357 -0.03094 578.02747 -471.94597 -715.56928 -0.00750 0.00000 0.00000 0.00000 - C 2.73409 2.66516 4.46052 -0.00707 -0.00470 -0.00903 -509.60988 -92.25433 -1147.70421 -0.00400 0.00000 0.00000 0.00000 - C 1.73490 1.85318 -0.02371 0.02288 -0.04612 0.03441 -578.68187 724.02518 356.41808 -0.00506 0.00000 0.00000 0.00000 - C 2.66379 2.72493 0.90017 -0.04940 0.01597 -0.04523 -182.19425 -471.12249 -4.11650 0.00322 0.00000 0.00000 0.00000 - C 1.71792 3.61671 1.75744 0.04413 -0.04440 0.03573 -711.01180 690.47090 -360.29335 0.00167 0.00000 0.00000 0.00000 - C 2.66726 4.48952 2.64386 -0.04676 0.01593 0.00450 527.55848 -554.40468 1123.63410 0.00273 0.00000 0.00000 0.00000 - C 3.46208 1.79141 1.74266 0.04947 -0.01945 0.02610 -622.44965 -212.29537 497.67896 -0.00527 0.00000 0.00000 0.00000 - C 4.38346 2.65079 2.63195 0.01405 0.02164 -0.00702 66.87728 -422.86976 -511.00534 0.00360 0.00000 0.00000 0.00000 - C 3.52821 0.03312 -0.04333 0.02166 -0.01893 0.00401 243.10459 -27.87917 27.51402 -0.00227 0.00000 0.00000 0.00000 - C 4.42482 0.89104 0.87687 -0.01832 0.02183 -0.00817 -3.81844 -164.97204 -98.87460 0.00559 0.00000 0.00000 0.00000 -16 -time= 676.000 (fs) Energy= -92.33355 (Hartree) Temperature= 458.927 (Given Temp.= 607.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04430 3.56827 3.54989 0.00788 -0.03685 0.04353 860.33757 -8.10849 -650.86946 0.00518 0.00000 0.00000 0.00000 - C 0.91463 4.41518 4.52041 0.01352 0.03258 -0.06972 1062.00547 836.99089 610.86593 0.00107 0.00000 0.00000 0.00000 - C 0.03768 1.76311 1.78830 -0.00080 -0.01040 0.01797 51.71113 611.46723 119.51502 0.00667 0.00000 0.00000 0.00000 - C 0.92219 2.60277 2.68918 0.01176 0.04637 -0.00458 -289.28016 -1339.54090 -429.34994 -0.00563 0.00000 0.00000 0.00000 - C 1.81990 -0.04853 1.77475 -0.02133 0.00228 0.02978 -124.38275 510.01297 439.49404 -0.00237 0.00000 0.00000 0.00000 - C 2.69584 0.86081 2.71127 -0.00961 -0.00356 -0.03276 -298.85993 619.19961 755.53974 0.00226 0.00000 0.00000 0.00000 - C 1.86607 1.73047 3.61947 -0.04471 0.01574 -0.02380 452.46232 -433.30023 -874.24224 -0.00698 0.00000 0.00000 0.00000 - C 2.72849 2.66400 4.44821 -0.00186 0.00001 0.00182 -559.95685 -115.60872 -1231.10830 -0.00538 0.00000 0.00000 0.00000 - C 1.72985 1.85877 -0.01855 0.03040 -0.05215 0.03324 -505.47810 558.39424 515.80655 -0.00449 0.00000 0.00000 0.00000 - C 2.65981 2.72070 0.89822 -0.04554 0.02549 -0.04318 -398.03401 -422.34507 -194.83231 0.00496 0.00000 0.00000 0.00000 - C 1.71238 3.62202 1.75520 0.05027 -0.05418 0.03987 -553.44097 530.78600 -223.76066 0.00175 0.00000 0.00000 0.00000 - C 2.67077 4.48443 2.65573 -0.05116 0.02440 -0.00453 351.01427 -509.11153 1187.36483 0.00330 0.00000 0.00000 0.00000 - C 3.45769 1.78838 1.74894 0.04865 -0.01728 0.01848 -438.83393 -302.59594 627.63569 -0.00620 0.00000 0.00000 0.00000 - C 4.38475 2.64731 2.62635 0.01117 0.02664 -0.00206 128.46348 -348.24592 -560.67887 0.00234 0.00000 0.00000 0.00000 - C 3.53165 0.03204 -0.04287 0.02064 -0.02261 0.00198 343.78442 -108.67552 45.68515 -0.00125 0.00000 0.00000 0.00000 - C 4.42401 0.89025 0.87550 -0.01829 0.02298 -0.00692 -81.51195 -79.31860 -137.06517 0.00477 0.00000 0.00000 0.00000 -16 -time= 677.000 (fs) Energy= -92.33131 (Hartree) Temperature= 462.046 (Given Temp.= 607.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05358 3.56663 3.54496 0.00220 -0.03568 0.04930 928.07442 -163.73571 -493.34526 0.00264 0.00000 0.00000 0.00000 - C 0.92625 4.42527 4.52382 0.00268 0.02841 -0.06852 1161.69065 1008.41129 341.69394 0.00139 0.00000 0.00000 0.00000 - C 0.03819 1.76904 1.79031 -0.00681 -0.01986 0.01317 50.15534 592.46859 200.38234 0.00762 0.00000 0.00000 0.00000 - C 0.91968 2.59079 2.68452 0.01547 0.05884 -0.00532 -251.62463 -1197.96497 -465.79236 -0.00469 0.00000 0.00000 0.00000 - C 1.81770 -0.04312 1.78058 -0.01665 -0.00042 0.02139 -219.65430 540.39037 583.11128 -0.00301 0.00000 0.00000 0.00000 - C 2.69232 0.86711 2.71775 0.00025 -0.01478 -0.03764 -351.72052 629.33950 648.12959 0.00342 0.00000 0.00000 0.00000 - C 1.86889 1.72663 3.60937 -0.05352 0.01849 -0.01578 281.90950 -384.28758 -1009.74159 -0.00602 0.00000 0.00000 0.00000 - C 2.72258 2.66280 4.43548 0.00336 0.00425 0.01335 -590.70026 -120.09780 -1272.94862 -0.00669 0.00000 0.00000 0.00000 - C 1.72587 1.86238 -0.01178 0.03563 -0.05553 0.02881 -397.94347 361.11790 677.08929 -0.00386 0.00000 0.00000 0.00000 - C 2.65375 2.71739 0.89437 -0.03788 0.03153 -0.03682 -606.49227 -331.76474 -384.60103 0.00646 0.00000 0.00000 0.00000 - C 1.70874 3.62526 1.75456 0.05303 -0.06017 0.04092 -364.02704 323.83560 -64.40199 0.00180 0.00000 0.00000 0.00000 - C 2.67226 4.48017 2.66790 -0.05223 0.03013 -0.01241 149.15357 -426.64594 1216.48325 0.00335 0.00000 0.00000 0.00000 - C 3.45517 1.78451 1.75625 0.04507 -0.01280 0.00843 -251.61990 -387.55728 731.21169 -0.00712 0.00000 0.00000 0.00000 - C 4.38655 2.64481 2.62043 0.00890 0.02979 0.00471 180.52937 -249.79731 -591.80213 0.00112 0.00000 0.00000 0.00000 - C 3.53610 0.02995 -0.04231 0.01765 -0.02448 -0.00027 444.47206 -208.27592 56.10504 -0.00001 0.00000 0.00000 0.00000 - C 4.42238 0.89039 0.87379 -0.01638 0.02184 -0.00411 -162.20252 14.56400 -171.57342 0.00358 0.00000 0.00000 0.00000 -16 -time= 678.000 (fs) Energy= -92.32975 (Hartree) Temperature= 474.821 (Given Temp.= 607.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06333 3.56342 3.54190 -0.00459 -0.03179 0.05155 975.36278 -320.93140 -305.42032 -0.00022 0.00000 0.00000 0.00000 - C 0.93845 4.43697 4.52449 -0.00854 0.02164 -0.06282 1220.61077 1169.89386 66.85197 0.00173 0.00000 0.00000 0.00000 - C 0.03842 1.77437 1.79295 -0.01295 -0.02750 0.00633 23.28883 533.18635 264.41140 0.00881 0.00000 0.00000 0.00000 - C 0.91771 2.58080 2.67945 0.01910 0.06882 -0.00471 -196.90514 -998.86772 -507.21339 -0.00374 0.00000 0.00000 0.00000 - C 1.81471 -0.03751 1.78755 -0.01110 -0.00185 0.01087 -299.15263 560.97579 697.58836 -0.00355 0.00000 0.00000 0.00000 - C 2.68867 0.87304 2.72291 0.01083 -0.02651 -0.04067 -365.33490 592.97363 516.19031 0.00486 0.00000 0.00000 0.00000 - C 1.86957 1.72341 3.59820 -0.06079 0.02169 -0.00722 67.48426 -321.96864 -1117.66100 -0.00468 0.00000 0.00000 0.00000 - C 2.71657 2.66173 4.42279 0.00813 0.00754 0.02481 -601.04931 -106.98128 -1268.81699 -0.00783 0.00000 0.00000 0.00000 - C 1.72322 1.86379 -0.00351 0.03829 -0.05582 0.02091 -264.17748 141.77727 826.72019 -0.00311 0.00000 0.00000 0.00000 - C 2.64583 2.71526 0.88882 -0.02677 0.03399 -0.02667 -791.50586 -212.26631 -555.58205 0.00754 0.00000 0.00000 0.00000 - C 1.70719 3.62609 1.75562 0.05227 -0.06182 0.03870 -155.43686 83.40311 105.83144 0.00181 0.00000 0.00000 0.00000 - C 2.67160 4.47700 2.68004 -0.04983 0.03263 -0.01883 -65.33201 -316.94216 1214.37155 0.00270 0.00000 0.00000 0.00000 - C 3.45445 1.77993 1.76422 0.03924 -0.00641 -0.00335 -72.01503 -457.41419 797.08491 -0.00792 0.00000 0.00000 0.00000 - C 4.38881 2.64347 2.61447 0.00738 0.03081 0.01290 225.31216 -134.24586 -596.08449 0.00004 0.00000 0.00000 0.00000 - C 3.54147 0.02675 -0.04174 0.01267 -0.02415 -0.00265 537.04774 -320.02653 57.48055 0.00154 0.00000 0.00000 0.00000 - C 4.42000 0.89147 0.87183 -0.01270 0.01842 0.00018 -238.19731 107.43407 -195.75244 0.00202 0.00000 0.00000 0.00000 -16 -time= 679.000 (fs) Energy= -92.32868 (Hartree) Temperature= 497.917 (Given Temp.= 606.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07330 3.55874 3.54090 -0.01200 -0.02549 0.05053 996.60907 -468.44319 -100.41534 -0.00330 0.00000 0.00000 0.00000 - C 0.95081 4.45007 4.52254 -0.01987 0.01209 -0.05296 1235.43980 1310.26362 -195.34386 0.00207 0.00000 0.00000 0.00000 - C 0.03811 1.77877 1.79598 -0.01878 -0.03259 -0.00189 -30.57954 439.49725 302.36262 0.01018 0.00000 0.00000 0.00000 - C 0.91646 2.57330 2.67397 0.02213 0.07569 -0.00292 -124.67067 -750.06135 -548.14894 -0.00279 0.00000 0.00000 0.00000 - C 1.81112 -0.03174 1.79528 -0.00488 -0.00194 -0.00111 -358.69024 576.73194 772.83289 -0.00397 0.00000 0.00000 0.00000 - C 2.68532 0.87810 2.72658 0.02106 -0.03768 -0.04176 -335.06329 505.95976 366.29878 0.00663 0.00000 0.00000 0.00000 - C 1.86770 1.72097 3.58625 -0.06560 0.02504 0.00140 -186.47445 -243.78263 -1194.69403 -0.00306 0.00000 0.00000 0.00000 - C 2.71065 2.66093 4.41062 0.01203 0.00951 0.03557 -592.03493 -79.56964 -1216.98326 -0.00881 0.00000 0.00000 0.00000 - C 1.72209 1.86292 0.00599 0.03856 -0.05278 0.00952 -113.75725 -87.84339 949.72763 -0.00215 0.00000 0.00000 0.00000 - C 2.63646 2.71449 0.88190 -0.01300 0.03322 -0.01353 -937.78468 -77.58691 -691.22333 0.00805 0.00000 0.00000 0.00000 - C 1.70777 3.62435 1.75836 0.04811 -0.05898 0.03356 58.50945 -173.95474 273.80323 0.00181 0.00000 0.00000 0.00000 - C 2.66882 4.47507 2.69190 -0.04409 0.03162 -0.02367 -278.56218 -192.39007 1185.84258 0.00126 0.00000 0.00000 0.00000 - C 3.45536 1.77490 1.77239 0.03202 0.00113 -0.01588 90.44488 -503.53914 816.46204 -0.00854 0.00000 0.00000 0.00000 - C 4.39146 2.64337 2.60880 0.00635 0.02959 0.02191 265.72145 -9.74905 -566.39732 -0.00086 0.00000 0.00000 0.00000 - C 3.54759 0.02240 -0.04125 0.00600 -0.02142 -0.00488 612.81979 -435.27673 48.87971 0.00336 0.00000 0.00000 0.00000 - C 4.41698 0.89337 0.86980 -0.00763 0.01296 0.00560 -301.92722 189.74429 -203.00340 0.00013 0.00000 0.00000 0.00000 -16 -time= 680.000 (fs) Energy= -92.32764 (Hartree) Temperature= 527.432 (Given Temp.= 606.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08318 3.55278 3.54199 -0.01938 -0.01726 0.04667 988.07978 -595.91411 108.78980 -0.00656 0.00000 0.00000 0.00000 - C 0.96285 4.46424 4.51827 -0.03120 -0.00017 -0.03951 1203.80949 1416.85145 -427.09906 0.00238 0.00000 0.00000 0.00000 - C 0.03700 1.78197 1.79905 -0.02369 -0.03468 -0.01067 -111.26854 320.54326 307.32132 0.01162 0.00000 0.00000 0.00000 - C 0.91610 2.56868 2.66813 0.02396 0.07897 -0.00032 -36.63458 -462.27452 -583.56926 -0.00189 0.00000 0.00000 0.00000 - C 1.80718 -0.02581 1.80329 0.00190 -0.00096 -0.01386 -394.58606 592.99646 801.03745 -0.00423 0.00000 0.00000 0.00000 - C 2.68271 0.88178 2.72863 0.02971 -0.04712 -0.04072 -260.45090 368.31458 205.64658 0.00867 0.00000 0.00000 0.00000 - C 1.86299 1.71949 3.57386 -0.06699 0.02789 0.00971 -471.44786 -148.38585 -1239.30618 -0.00137 0.00000 0.00000 0.00000 - C 2.70498 2.66051 4.39944 0.01464 0.00992 0.04499 -566.46073 -42.79525 -1118.26959 -0.00959 0.00000 0.00000 0.00000 - C 1.72253 1.85977 0.01629 0.03674 -0.04626 -0.00482 44.09974 -314.41036 1030.33167 -0.00077 0.00000 0.00000 0.00000 - C 2.62613 2.71508 0.87413 0.00259 0.02964 0.00139 -1032.52125 59.38749 -777.49519 0.00787 0.00000 0.00000 0.00000 - C 1.71041 3.62005 1.76263 0.04116 -0.05190 0.02614 264.00719 -430.34250 427.23399 0.00193 0.00000 0.00000 0.00000 - C 2.66405 4.47440 2.70326 -0.03528 0.02719 -0.02713 -476.62311 -67.03748 1136.31712 -0.00099 0.00000 0.00000 0.00000 - C 3.45765 1.76970 1.78023 0.02421 0.00905 -0.02801 229.35286 -520.09571 784.16877 -0.00888 0.00000 0.00000 0.00000 - C 4.39450 2.64452 2.60383 0.00560 0.02619 0.03087 303.68221 114.79010 -497.76055 -0.00162 0.00000 0.00000 0.00000 - C 3.55423 0.01696 -0.04094 -0.00195 -0.01643 -0.00653 664.00278 -544.16386 30.49763 0.00534 0.00000 0.00000 0.00000 - C 4.41351 0.89589 0.86792 -0.00173 0.00611 0.01140 -347.04101 252.53630 -187.84450 -0.00191 0.00000 0.00000 0.00000 -16 -time= 681.000 (fs) Energy= -92.32610 (Hartree) Temperature= 556.703 (Given Temp.= 606.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09266 3.54583 3.54509 -0.02616 -0.00766 0.04049 948.44819 -694.36880 310.62614 -0.00991 0.00000 0.00000 0.00000 - C 0.97408 4.47900 4.51215 -0.04235 -0.01482 -0.02318 1123.52733 1476.73699 -612.12209 0.00260 0.00000 0.00000 0.00000 - C 0.03484 1.78385 1.80180 -0.02722 -0.03351 -0.01910 -216.16945 187.75596 275.54287 0.01289 0.00000 0.00000 0.00000 - C 0.91672 2.56719 2.66203 0.02381 0.07829 0.00271 62.91275 -148.63572 -609.79560 -0.00097 0.00000 0.00000 0.00000 - C 1.80314 -0.01967 1.81106 0.00910 0.00062 -0.02651 -403.51967 614.28576 776.89984 -0.00426 0.00000 0.00000 0.00000 - C 2.68125 0.88363 2.72906 0.03573 -0.05361 -0.03749 -146.21400 185.06291 42.58184 0.01079 0.00000 0.00000 0.00000 - C 1.85524 1.71912 3.56134 -0.06405 0.02963 0.01712 -774.61449 -37.00640 -1251.26642 0.00020 0.00000 0.00000 0.00000 - C 2.69969 2.66048 4.38968 0.01564 0.00887 0.05247 -528.97063 -2.75788 -976.04760 -0.01014 0.00000 0.00000 0.00000 - C 1.72454 1.85454 0.02683 0.03343 -0.03636 -0.02122 201.06732 -523.26697 1054.20348 0.00114 0.00000 0.00000 0.00000 - C 2.61547 2.71695 0.86608 0.01892 0.02377 0.01683 -1065.84941 187.04857 -804.79791 0.00707 0.00000 0.00000 0.00000 - C 1.71490 3.61337 1.76819 0.03215 -0.04109 0.01731 449.05545 -668.00341 556.03113 0.00221 0.00000 0.00000 0.00000 - C 2.65759 4.47485 2.71397 -0.02398 0.01981 -0.02958 -646.09876 44.85855 1070.48618 -0.00385 0.00000 0.00000 0.00000 - C 3.46106 1.76466 1.78722 0.01661 0.01658 -0.03864 341.33151 -504.17255 699.55604 -0.00891 0.00000 0.00000 0.00000 - C 4.39790 2.64682 2.59994 0.00488 0.02097 0.03878 340.26515 230.25485 -388.61625 -0.00228 0.00000 0.00000 0.00000 - C 3.56108 0.01059 -0.04090 -0.01049 -0.00955 -0.00710 684.12086 -636.89309 4.35311 0.00729 0.00000 0.00000 0.00000 - C 4.40982 0.89878 0.86645 0.00426 -0.00149 0.01676 -369.29214 289.10122 -147.63476 -0.00386 0.00000 0.00000 0.00000 -16 -time= 682.000 (fs) Energy= -92.32365 (Hartree) Temperature= 578.936 (Given Temp.= 605.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10145 3.53827 3.55005 -0.03188 0.00271 0.03255 878.76615 -756.74083 495.11898 -0.01338 0.00000 0.00000 0.00000 - C 0.98401 4.49378 4.50478 -0.05321 -0.03119 -0.00503 992.99625 1477.65669 -736.30358 0.00281 0.00000 0.00000 0.00000 - C 0.03143 1.78439 1.80387 -0.02896 -0.02917 -0.02628 -340.53525 54.20081 206.86161 0.01354 0.00000 0.00000 0.00000 - C 0.91839 2.56895 2.65579 0.02103 0.07358 0.00584 166.10475 175.48884 -624.53999 0.00016 0.00000 0.00000 0.00000 - C 1.79932 -0.01324 1.81805 0.01639 0.00218 -0.03822 -382.52994 643.25856 698.50256 -0.00399 0.00000 0.00000 0.00000 - C 2.68123 0.88330 2.72792 0.03838 -0.05623 -0.03218 -1.66516 -33.52560 -113.84264 0.01282 0.00000 0.00000 0.00000 - C 1.84446 1.71998 3.54902 -0.05630 0.02967 0.02339 -1078.59359 86.44346 -1232.77560 0.00130 0.00000 0.00000 0.00000 - C 2.69484 2.66082 4.38171 0.01484 0.00647 0.05767 -485.79787 34.46729 -796.40997 -0.01038 0.00000 0.00000 0.00000 - C 1.72805 1.84754 0.03693 0.02930 -0.02333 -0.03836 350.84532 -699.48681 1010.12041 0.00351 0.00000 0.00000 0.00000 - C 2.60515 2.71991 0.85840 0.03496 0.01601 0.03146 -1031.92737 295.40174 -768.30541 0.00586 0.00000 0.00000 0.00000 - C 1.72095 3.60467 1.77472 0.02193 -0.02727 0.00794 604.11846 -870.46250 653.18894 0.00257 0.00000 0.00000 0.00000 - C 2.64984 4.47615 2.72389 -0.01086 0.01014 -0.03150 -775.29603 130.32580 991.75445 -0.00686 0.00000 0.00000 0.00000 - C 3.46533 1.76010 1.79289 0.00984 0.02305 -0.04681 426.11461 -456.00744 566.57807 -0.00860 0.00000 0.00000 0.00000 - C 4.40166 2.65011 2.59752 0.00404 0.01428 0.04457 375.45844 328.61993 -241.48681 -0.00290 0.00000 0.00000 0.00000 - C 3.56777 0.00354 -0.04115 -0.01899 -0.00134 -0.00614 669.20729 -704.79560 -25.34397 0.00895 0.00000 0.00000 0.00000 - C 4.40615 0.90173 0.86561 0.00980 -0.00914 0.02093 -367.26608 295.15567 -83.11704 -0.00543 0.00000 0.00000 0.00000 -16 -time= 683.000 (fs) Energy= -92.32015 (Hartree) Temperature= 589.370 (Given Temp.= 605.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10927 3.53048 3.55659 -0.03626 0.01332 0.02336 782.05006 -778.13214 654.09332 -0.01694 0.00000 0.00000 0.00000 - C 0.99212 4.50788 4.49689 -0.06331 -0.04811 0.01355 811.10917 1409.72661 -789.38155 0.00298 0.00000 0.00000 0.00000 - C 0.02666 1.78372 1.80492 -0.02875 -0.02211 -0.03163 -477.68147 -66.78809 104.85243 0.01339 0.00000 0.00000 0.00000 - C 0.92101 2.57388 2.64952 0.01525 0.06505 0.00894 262.05144 493.77107 -626.84568 0.00169 0.00000 0.00000 0.00000 - C 1.79602 -0.00644 1.82372 0.02333 0.00294 -0.04819 -329.93104 680.17431 567.32007 -0.00347 0.00000 0.00000 0.00000 - C 2.68283 0.88057 2.72538 0.03742 -0.05448 -0.02524 160.30792 -272.58621 -254.64605 0.01467 0.00000 0.00000 0.00000 - C 1.83082 1.72214 3.53714 -0.04379 0.02761 0.02851 -1363.15004 215.39277 -1187.26821 0.00170 0.00000 0.00000 0.00000 - C 2.69039 2.66146 4.37584 0.01234 0.00323 0.06027 -444.21118 63.17843 -587.21339 -0.01035 0.00000 0.00000 0.00000 - C 1.73294 1.83926 0.04585 0.02471 -0.00791 -0.05452 489.71720 -828.41223 891.83060 0.00624 0.00000 0.00000 0.00000 - C 2.59586 2.72366 0.85171 0.04974 0.00681 0.04411 -928.98658 375.70405 -668.63617 0.00449 0.00000 0.00000 0.00000 - C 1.72817 3.59443 1.78187 0.01143 -0.01129 -0.00114 722.80229 -1023.41298 715.04562 0.00294 0.00000 0.00000 0.00000 - C 2.64129 4.47794 2.73290 0.00336 -0.00104 -0.03341 -854.78871 178.67439 901.65403 -0.00962 0.00000 0.00000 0.00000 - C 3.47019 1.75631 1.79682 0.00426 0.02803 -0.05190 486.02595 -378.50199 393.41818 -0.00797 0.00000 0.00000 0.00000 - C 4.40574 2.65414 2.59689 0.00316 0.00668 0.04749 408.68430 403.03589 -63.62466 -0.00353 0.00000 0.00000 0.00000 - C 3.57395 -0.00387 -0.04168 -0.02684 0.00752 -0.00330 617.86349 -741.05233 -52.32990 0.01012 0.00000 0.00000 0.00000 - C 4.40273 0.90443 0.86563 0.01438 -0.01611 0.02330 -341.86281 269.22844 1.73136 -0.00634 0.00000 0.00000 0.00000 -16 -time= 684.000 (fs) Energy= -92.31580 (Hartree) Temperature= 587.144 (Given Temp.= 605.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11590 3.52293 3.56440 -0.03908 0.02356 0.01343 662.69037 -755.66638 781.10020 -0.02037 0.00000 0.00000 0.00000 - C 0.99791 4.52055 4.48923 -0.07198 -0.06401 0.03072 578.74510 1267.61141 -766.42869 0.00293 0.00000 0.00000 0.00000 - C 0.02046 1.78209 1.80468 -0.02657 -0.01303 -0.03467 -619.98547 -163.13311 -24.24660 0.01257 0.00000 0.00000 0.00000 - C 0.92438 2.58178 2.64336 0.00650 0.05313 0.01187 337.71210 789.93874 -616.32487 0.00372 0.00000 0.00000 0.00000 - C 1.79356 0.00078 1.82760 0.02938 0.00232 -0.05571 -245.81764 722.08976 388.30142 -0.00274 0.00000 0.00000 0.00000 - C 2.68609 0.87542 2.72165 0.03319 -0.04839 -0.01739 325.19965 -514.60417 -372.35765 0.01616 0.00000 0.00000 0.00000 - C 1.81475 1.72555 3.52596 -0.02725 0.02341 0.03264 -1607.37721 341.33730 -1118.40458 0.00144 0.00000 0.00000 0.00000 - C 2.68628 2.66225 4.37226 0.00840 -0.00040 0.06023 -411.45766 79.53875 -358.14219 -0.01007 0.00000 0.00000 0.00000 - C 1.73910 1.83028 0.05285 0.01969 0.00879 -0.06788 615.24655 -897.80583 700.15363 0.00902 0.00000 0.00000 0.00000 - C 2.58827 2.72787 0.84660 0.06251 -0.00356 0.05393 -759.30834 420.74180 -511.36739 0.00313 0.00000 0.00000 0.00000 - C 1.73620 3.58328 1.78928 0.00141 0.00600 -0.00944 802.34988 -1115.53564 741.18241 0.00328 0.00000 0.00000 0.00000 - C 2.63251 4.47976 2.74090 0.01789 -0.01278 -0.03572 -877.78123 181.98623 799.57678 -0.01199 0.00000 0.00000 0.00000 - C 3.47544 1.75355 1.79873 -0.00008 0.03133 -0.05352 524.99302 -276.56427 191.20735 -0.00706 0.00000 0.00000 0.00000 - C 4.41014 2.65863 2.59823 0.00241 -0.00108 0.04693 439.64746 448.69004 134.17644 -0.00424 0.00000 0.00000 0.00000 - C 3.57926 -0.01128 -0.04236 -0.03352 0.01630 0.00143 531.18794 -741.46465 -68.58531 0.01083 0.00000 0.00000 0.00000 - C 4.39977 0.90656 0.86663 0.01778 -0.02188 0.02344 -296.04453 212.84002 100.15906 -0.00660 0.00000 0.00000 0.00000 -16 -time= 685.000 (fs) Energy= -92.31116 (Hartree) Temperature= 576.394 (Given Temp.= 604.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12116 3.51604 3.57312 -0.04052 0.03299 0.00333 526.25753 -688.93859 871.73644 -0.02335 0.00000 0.00000 0.00000 - C 1.00091 4.53108 4.48253 -0.07820 -0.07710 0.04454 299.65597 1052.44788 -670.06416 0.00257 0.00000 0.00000 0.00000 - C 0.01286 1.77984 1.80296 -0.02290 -0.00298 -0.03524 -759.38783 -225.19019 -171.83620 0.01116 0.00000 0.00000 0.00000 - C 0.92818 2.59227 2.63742 -0.00465 0.03875 0.01478 379.69673 1048.85411 -593.08943 0.00619 0.00000 0.00000 0.00000 - C 1.79223 0.00842 1.82930 0.03387 -0.00021 -0.06007 -132.59315 763.39895 169.79689 -0.00188 0.00000 0.00000 0.00000 - C 2.69088 0.86801 2.71703 0.02643 -0.03845 -0.00949 479.40400 -741.34310 -462.09116 0.01713 0.00000 0.00000 0.00000 - C 1.79682 1.73010 3.51567 -0.00798 0.01741 0.03610 -1792.63224 455.14705 -1029.27922 0.00072 0.00000 0.00000 0.00000 - C 2.68234 2.66307 4.37107 0.00339 -0.00393 0.05749 -394.04746 81.40243 -119.35836 -0.00951 0.00000 0.00000 0.00000 - C 1.74635 1.82129 0.05729 0.01388 0.02529 -0.07653 725.04690 -899.68409 443.78087 0.01140 0.00000 0.00000 0.00000 - C 2.58299 2.73211 0.84354 0.07277 -0.01459 0.06034 -528.46412 424.09146 -305.88163 0.00188 0.00000 0.00000 0.00000 - C 1.74463 3.57189 1.79662 -0.00753 0.02363 -0.01662 843.03120 -1138.67351 733.48603 0.00356 0.00000 0.00000 0.00000 - C 2.62411 4.48112 2.74773 0.03193 -0.02408 -0.03863 -840.59864 135.97420 683.38973 -0.01382 0.00000 0.00000 0.00000 - C 3.48091 1.75198 1.79847 -0.00310 0.03283 -0.05152 547.32460 -156.17234 -26.63841 -0.00591 0.00000 0.00000 0.00000 - C 4.41483 2.66326 2.60161 0.00211 -0.00837 0.04278 468.80317 463.72036 338.19543 -0.00501 0.00000 0.00000 0.00000 - C 3.58338 -0.01833 -0.04302 -0.03875 0.02426 0.00792 412.50526 -704.79257 -65.60677 0.01120 0.00000 0.00000 0.00000 - C 4.39743 0.90785 0.86867 0.01998 -0.02601 0.02139 -234.00191 129.75795 203.45996 -0.00634 0.00000 0.00000 0.00000 -16 -time= 686.000 (fs) Energy= -92.30705 (Hartree) Temperature= 566.205 (Given Temp.= 604.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12494 3.51024 3.58235 -0.04078 0.04112 -0.00648 377.87476 -579.51500 923.72730 -0.02547 0.00000 0.00000 0.00000 - C 1.00073 4.53881 4.47741 -0.08075 -0.08569 0.05319 -17.81722 772.82835 -511.32403 0.00175 0.00000 0.00000 0.00000 - C 0.00397 1.77737 1.79968 -0.01802 0.00693 -0.03333 -889.52819 -247.49022 -328.36237 0.00921 0.00000 0.00000 0.00000 - C 0.93194 2.60486 2.63186 -0.01725 0.02274 0.01776 376.45594 1258.53451 -556.70100 0.00892 0.00000 0.00000 0.00000 - C 1.79228 0.01638 1.82853 0.03622 -0.00494 -0.06085 4.50023 796.01436 -76.74084 -0.00093 0.00000 0.00000 0.00000 - C 2.69700 0.85865 2.71181 0.01815 -0.02539 -0.00229 611.83806 -936.02015 -522.54385 0.01730 0.00000 0.00000 0.00000 - C 1.77778 1.73559 3.50645 0.01230 0.01004 0.03909 -1904.85731 548.74032 -921.89660 -0.00006 0.00000 0.00000 0.00000 - C 2.67837 2.66375 4.37225 -0.00219 -0.00678 0.05208 -397.13033 68.51111 118.17334 -0.00857 0.00000 0.00000 0.00000 - C 1.75450 1.81297 0.05869 0.00659 0.03984 -0.07890 815.19300 -831.98625 139.71171 0.01307 0.00000 0.00000 0.00000 - C 2.58054 2.73592 0.84289 0.08021 -0.02591 0.06311 -244.32431 381.12671 -64.47056 0.00081 0.00000 0.00000 0.00000 - C 1.75311 3.56101 1.80357 -0.01488 0.04058 -0.02264 847.87082 -1088.44864 695.18830 0.00370 0.00000 0.00000 0.00000 - C 2.61668 4.48152 2.75323 0.04478 -0.03395 -0.04214 -742.60750 40.33989 549.90599 -0.01499 0.00000 0.00000 0.00000 - C 3.48649 1.75174 1.79601 -0.00493 0.03250 -0.04602 557.94107 -24.16418 -245.63613 -0.00456 0.00000 0.00000 0.00000 - C 4.41981 2.66775 2.60695 0.00245 -0.01450 0.03528 498.00567 448.77876 533.56796 -0.00575 0.00000 0.00000 0.00000 - C 3.58605 -0.02466 -0.04337 -0.04218 0.03070 0.01559 266.60505 -632.95497 -35.16339 0.01129 0.00000 0.00000 0.00000 - C 4.39583 0.90811 0.87169 0.02097 -0.02824 0.01730 -160.01973 25.70541 302.56418 -0.00571 0.00000 0.00000 0.00000 -16 -time= 687.000 (fs) Energy= -92.30432 (Hartree) Temperature= 568.596 (Given Temp.= 604.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12716 3.50593 3.59172 -0.04014 0.04762 -0.01557 221.99431 -430.98213 936.69835 -0.02648 0.00000 0.00000 0.00000 - C 0.99713 4.54326 4.47432 -0.07874 -0.08848 0.05544 -359.98373 444.94251 -309.23507 0.00043 0.00000 0.00000 0.00000 - C -0.00608 1.77508 1.79484 -0.01252 0.01560 -0.02898 -1004.92260 -228.83593 -483.79800 0.00693 0.00000 0.00000 0.00000 - C 0.93514 2.61896 2.62679 -0.03012 0.00635 0.02082 319.92921 1410.14634 -506.30306 0.01171 0.00000 0.00000 0.00000 - C 1.79385 0.02448 1.82516 0.03601 -0.01167 -0.05783 157.56865 810.34427 -337.42938 0.00009 0.00000 0.00000 0.00000 - C 2.70415 0.84781 2.70625 0.00920 -0.01007 0.00352 715.18827 -1084.15101 -555.37237 0.01655 0.00000 0.00000 0.00000 - C 1.75841 1.74174 3.49847 0.03202 0.00183 0.04179 -1936.72633 615.52496 -797.38450 -0.00075 0.00000 0.00000 0.00000 - C 2.67413 2.66418 4.37568 -0.00790 -0.00861 0.04418 -424.00993 43.13914 343.24042 -0.00725 0.00000 0.00000 0.00000 - C 1.76328 1.80597 0.05681 -0.00251 0.05085 -0.07439 878.66342 -699.94218 -187.73399 0.01385 0.00000 0.00000 0.00000 - C 2.58138 2.73881 0.84489 0.08469 -0.03670 0.06226 83.66759 288.61749 199.15994 -0.00002 0.00000 0.00000 0.00000 - C 1.76133 3.55136 1.80987 -0.02030 0.05574 -0.02756 822.04250 -964.51690 629.84144 0.00361 0.00000 0.00000 0.00000 - C 2.61082 4.48051 2.75719 0.05558 -0.04143 -0.04606 -586.18297 -101.09097 395.80490 -0.01553 0.00000 0.00000 0.00000 - C 3.49210 1.75287 1.79150 -0.00547 0.03049 -0.03736 561.42822 112.34715 -451.06306 -0.00311 0.00000 0.00000 0.00000 - C 4.42511 2.67183 2.61401 0.00338 -0.01892 0.02506 530.04612 407.45331 705.87863 -0.00640 0.00000 0.00000 0.00000 - C 3.58705 -0.02997 -0.04308 -0.04365 0.03500 0.02361 99.91013 -530.77725 28.95901 0.01118 0.00000 0.00000 0.00000 - C 4.39504 0.90719 0.87558 0.02094 -0.02840 0.01143 -78.61286 -92.21879 388.73675 -0.00482 0.00000 0.00000 0.00000 -16 -time= 688.000 (fs) Energy= -92.30358 (Hartree) Temperature= 595.176 (Given Temp.= 603.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12778 3.50345 3.60084 -0.03888 0.05207 -0.02356 62.05338 -248.53836 912.13360 -0.02627 0.00000 0.00000 0.00000 - C 0.99004 4.54417 4.47343 -0.07184 -0.08506 0.05116 -708.70693 90.89348 -88.68880 -0.00123 0.00000 0.00000 0.00000 - C -0.01710 1.77335 1.78856 -0.00655 0.02208 -0.02242 -1102.25920 -172.79447 -627.70229 0.00457 0.00000 0.00000 0.00000 - C 0.93721 2.63395 2.62239 -0.04189 -0.00932 0.02389 206.61931 1499.37309 -440.76206 0.01424 0.00000 0.00000 0.00000 - C 1.79702 0.03245 1.81919 0.03306 -0.02016 -0.05094 316.54939 796.96867 -596.79439 0.00112 0.00000 0.00000 0.00000 - C 2.71201 0.83607 2.70060 0.00035 0.00658 0.00775 785.47498 -1174.29594 -565.08007 0.01497 0.00000 0.00000 0.00000 - C 1.73954 1.74825 3.49191 0.04981 -0.00682 0.04409 -1886.95045 650.62583 -656.03554 -0.00127 0.00000 0.00000 0.00000 - C 2.66937 2.66427 4.38113 -0.01323 -0.00920 0.03403 -476.19958 8.85557 544.97732 -0.00552 0.00000 0.00000 0.00000 - C 1.77235 1.80081 0.05170 -0.01317 0.05723 -0.06327 906.70043 -515.74203 -510.45853 0.01363 0.00000 0.00000 0.00000 - C 2.58583 2.74027 0.84959 0.08591 -0.04613 0.05801 445.10700 146.45391 470.95476 -0.00059 0.00000 0.00000 0.00000 - C 1.76905 3.54365 1.81528 -0.02377 0.06790 -0.03138 772.38815 -771.30520 541.05354 0.00325 0.00000 0.00000 0.00000 - C 2.60705 4.47771 2.75937 0.06358 -0.04558 -0.04980 -377.29326 -280.39271 218.51629 -0.01552 0.00000 0.00000 0.00000 - C 3.49773 1.75533 1.78521 -0.00475 0.02675 -0.02599 562.93121 246.34631 -628.94255 -0.00155 0.00000 0.00000 0.00000 - C 4.43079 2.67528 2.62243 0.00463 -0.02114 0.01302 567.57903 345.69855 842.81737 -0.00688 0.00000 0.00000 0.00000 - C 3.58625 -0.03403 -0.04178 -0.04288 0.03674 0.03119 -80.27919 -406.06367 129.90873 0.01093 0.00000 0.00000 0.00000 - C 4.39510 0.90503 0.88012 0.01996 -0.02644 0.00434 6.28572 -216.08302 454.10262 -0.00389 0.00000 0.00000 0.00000 -16 -time= 689.000 (fs) Energy= -92.30497 (Hartree) Temperature= 653.289 (Given Temp.= 603.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12678 3.50305 3.60937 -0.03728 0.05395 -0.03006 -99.57747 -39.33542 852.80344 -0.02489 0.00000 0.00000 0.00000 - C 0.97961 4.54152 4.47467 -0.06053 -0.07576 0.04116 -1043.66527 -264.41167 123.56356 -0.00284 0.00000 0.00000 0.00000 - C -0.02889 1.77248 1.78106 -0.00040 0.02571 -0.01380 -1178.71038 -86.96800 -750.18913 0.00215 0.00000 0.00000 0.00000 - C 0.93760 2.64922 2.61879 -0.05132 -0.02329 0.02677 38.63555 1526.33307 -359.29427 0.01609 0.00000 0.00000 0.00000 - C 1.80172 0.03992 1.81081 0.02744 -0.02973 -0.04045 470.12237 747.08032 -838.45032 0.00195 0.00000 0.00000 0.00000 - C 2.72022 0.82408 2.69503 -0.00806 0.02372 0.01023 821.56370 -1198.21360 -557.32400 0.01277 0.00000 0.00000 0.00000 - C 1.72194 1.75476 3.48693 0.06438 -0.01540 0.04564 -1759.85825 650.67974 -498.70760 -0.00156 0.00000 0.00000 0.00000 - C 2.66383 2.66398 4.38826 -0.01787 -0.00855 0.02194 -553.22624 -29.50605 712.81417 -0.00340 0.00000 0.00000 0.00000 - C 1.78126 1.79784 0.04370 -0.02420 0.05839 -0.04697 890.98997 -296.55583 -800.40844 0.01238 0.00000 0.00000 0.00000 - C 2.59411 2.73985 0.85696 0.08349 -0.05313 0.05067 827.72707 -41.87612 736.86849 -0.00094 0.00000 0.00000 0.00000 - C 1.77611 3.53846 1.81960 -0.02536 0.07584 -0.03401 705.94583 -518.30066 432.32235 0.00266 0.00000 0.00000 0.00000 - C 2.60579 4.47286 2.75955 0.06803 -0.04560 -0.05275 -125.35840 -485.26443 17.68483 -0.01492 0.00000 0.00000 0.00000 - C 3.50341 1.75903 1.77755 -0.00259 0.02136 -0.01255 567.60915 370.38956 -766.57014 0.00025 0.00000 0.00000 0.00000 - C 4.43691 2.67800 2.63178 0.00571 -0.02088 0.00018 612.12739 271.77200 935.01171 -0.00708 0.00000 0.00000 0.00000 - C 3.58359 -0.03671 -0.03911 -0.03982 0.03563 0.03729 -265.13264 -268.60949 267.40180 0.01050 0.00000 0.00000 0.00000 - C 4.39601 0.90165 0.88505 0.01819 -0.02245 -0.00337 90.80762 -337.21343 492.47354 -0.00312 0.00000 0.00000 0.00000 -16 -time= 690.000 (fs) Energy= -92.30808 (Hartree) Temperature= 743.783 (Given Temp.= 603.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.12417 3.50492 3.61700 -0.03552 0.05294 -0.03485 -261.43997 186.95449 763.27625 -0.02226 0.00000 0.00000 0.00000 - C 0.96615 4.53556 4.47770 -0.04588 -0.06168 0.02705 -1345.22309 -596.09525 302.93338 -0.00389 0.00000 0.00000 0.00000 - C -0.04121 1.77266 1.77265 0.00592 0.02618 -0.00342 -1232.10937 17.88408 -841.43004 -0.00039 0.00000 0.00000 0.00000 - C 0.93583 2.66417 2.61617 -0.05734 -0.03471 0.02918 -176.45484 1495.01240 -261.92728 0.01687 0.00000 0.00000 0.00000 - C 1.80779 0.04646 1.80035 0.01941 -0.03937 -0.02691 606.78001 654.33996 -1046.17543 0.00243 0.00000 0.00000 0.00000 - C 2.72846 0.81258 2.68964 -0.01576 0.04050 0.01118 823.64741 -1150.56619 -538.53898 0.00999 0.00000 0.00000 0.00000 - C 1.70629 1.76090 3.48365 0.07510 -0.02346 0.04605 -1565.07151 614.21719 -327.73872 -0.00168 0.00000 0.00000 0.00000 - C 2.65730 2.66331 4.39663 -0.02144 -0.00680 0.00837 -652.98633 -66.89035 836.84344 -0.00097 0.00000 0.00000 0.00000 - C 1.78954 1.79722 0.03336 -0.03381 0.05446 -0.02759 827.92088 -62.79554 -1034.01153 0.01018 0.00000 0.00000 0.00000 - C 2.60628 2.73717 0.86680 0.07696 -0.05660 0.04056 1216.88623 -268.15418 983.33796 -0.00117 0.00000 0.00000 0.00000 - C 1.78241 3.53626 1.82268 -0.02530 0.07840 -0.03548 629.83189 -220.56231 307.63436 0.00184 0.00000 0.00000 0.00000 - C 2.60736 4.46586 2.75751 0.06822 -0.04084 -0.05415 156.63017 -699.21838 -204.42743 -0.01365 0.00000 0.00000 0.00000 - C 3.50922 1.76380 1.76901 0.00123 0.01429 0.00243 581.64310 476.96591 -853.25473 0.00241 0.00000 0.00000 0.00000 - C 4.44354 2.67996 2.64155 0.00599 -0.01816 -0.01255 663.18678 195.54278 976.86956 -0.00693 0.00000 0.00000 0.00000 - C 3.57914 -0.03801 -0.03474 -0.03433 0.03158 0.04116 -444.96464 -129.80186 436.74151 0.00981 0.00000 0.00000 0.00000 - C 4.39773 0.89719 0.89005 0.01584 -0.01653 -0.01120 171.72327 -446.83275 499.86768 -0.00259 0.00000 0.00000 0.00000 -16 -time= 691.000 (fs) Energy= -92.31200 (Hartree) Temperature= 859.667 (Given Temp.= 602.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11994 3.50911 3.62349 -0.03362 0.04872 -0.03783 -422.60138 418.60304 649.11162 -0.01853 0.00000 0.00000 0.00000 - C 0.95018 4.52674 4.48200 -0.02922 -0.04415 0.01082 -1597.00273 -882.44010 430.32371 -0.00392 0.00000 0.00000 0.00000 - C -0.05381 1.77395 1.76372 0.01241 0.02349 0.00823 -1260.19138 129.20530 -892.22697 -0.00313 0.00000 0.00000 0.00000 - C 0.93157 2.67830 2.61468 -0.05923 -0.04304 0.03074 -426.08531 1412.96725 -149.95707 0.01646 0.00000 0.00000 0.00000 - C 1.81494 0.05163 1.78830 0.00935 -0.04810 -0.01109 715.18347 516.30033 -1205.01061 0.00248 0.00000 0.00000 0.00000 - C 2.73639 0.80229 2.68450 -0.02277 0.05613 0.01092 792.86243 -1029.28083 -514.56295 0.00681 0.00000 0.00000 0.00000 - C 1.69314 1.76632 3.48218 0.08169 -0.03051 0.04488 -1315.35090 541.63601 -147.36570 -0.00195 0.00000 0.00000 0.00000 - C 2.64959 2.66232 4.40571 -0.02360 -0.00429 -0.00603 -771.59334 -98.55899 908.41279 0.00170 0.00000 0.00000 0.00000 - C 1.79675 1.79886 0.02141 -0.04013 0.04568 -0.00739 721.11178 164.46647 -1195.19910 0.00723 0.00000 0.00000 0.00000 - C 2.62222 2.73198 0.87877 0.06584 -0.05552 0.02786 1594.75209 -518.88608 1197.20763 -0.00147 0.00000 0.00000 0.00000 - C 1.78791 3.53727 1.82439 -0.02391 0.07485 -0.03567 550.39942 101.00666 171.11949 0.00088 0.00000 0.00000 0.00000 - C 2.61188 4.45684 2.75309 0.06375 -0.03105 -0.05327 451.73483 -902.01095 -441.93753 -0.01156 0.00000 0.00000 0.00000 - C 3.51535 1.76938 1.76022 0.00685 0.00554 0.01824 612.17277 557.88863 -879.81823 0.00493 0.00000 0.00000 0.00000 - C 4.45071 2.68123 2.65121 0.00506 -0.01315 -0.02417 717.36197 127.23824 966.14342 -0.00644 0.00000 0.00000 0.00000 - C 3.57305 -0.03803 -0.02844 -0.02657 0.02482 0.04212 -609.00712 -2.08830 629.53194 0.00878 0.00000 0.00000 0.00000 - C 4.40019 0.89183 0.89479 0.01301 -0.00903 -0.01853 246.25339 -536.04667 474.22756 -0.00227 0.00000 0.00000 0.00000 -16 -time= 692.000 (fs) Energy= -92.31545 (Hartree) Temperature= 986.391 (Given Temp.= 602.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.11412 3.51553 3.62866 -0.03169 0.04111 -0.03902 -582.00280 641.73681 516.74374 -0.01413 0.00000 0.00000 0.00000 - C 0.93231 4.51568 4.48694 -0.01188 -0.02460 -0.00552 -1787.13570 -1105.99655 494.13238 -0.00278 0.00000 0.00000 0.00000 - C -0.06642 1.77629 1.75478 0.01913 0.01790 0.02035 -1260.42355 233.67335 -894.92967 -0.00595 0.00000 0.00000 0.00000 - C 0.92463 2.69120 2.61441 -0.05684 -0.04791 0.03122 -693.74271 1290.52671 -26.44694 0.01507 0.00000 0.00000 0.00000 - C 1.82279 0.05498 1.77527 -0.00221 -0.05472 0.00582 784.96534 334.83586 -1302.40592 0.00225 0.00000 0.00000 0.00000 - C 2.74369 0.79393 2.67960 -0.02915 0.06993 0.00983 730.33588 -835.64693 -490.04491 0.00354 0.00000 0.00000 0.00000 - C 1.68288 1.77067 3.48254 0.08417 -0.03615 0.04172 -1025.45602 435.49755 35.96433 -0.00256 0.00000 0.00000 0.00000 - C 2.64056 2.66111 4.41492 -0.02404 -0.00151 -0.02043 -903.33148 -120.92603 921.14368 0.00440 0.00000 0.00000 0.00000 - C 1.80257 1.80250 0.00864 -0.04191 0.03264 0.01187 582.29471 364.09599 -1276.56122 0.00395 0.00000 0.00000 0.00000 - C 2.64162 2.72423 0.89242 0.04980 -0.04904 0.01274 1939.93169 -775.14896 1365.14209 -0.00205 0.00000 0.00000 0.00000 - C 1.79264 3.54148 1.82467 -0.02156 0.06492 -0.03448 472.88932 421.09682 27.76581 -0.00026 0.00000 0.00000 0.00000 - C 2.61928 4.44613 2.74623 0.05471 -0.01653 -0.04971 740.11874 -1071.06260 -685.32433 -0.00867 0.00000 0.00000 0.00000 - C 3.52202 1.77543 1.75182 0.01442 -0.00475 0.03431 667.06743 604.61327 -839.72399 0.00767 0.00000 0.00000 0.00000 - C 4.45840 2.68200 2.66026 0.00266 -0.00638 -0.03397 769.13774 76.97378 904.74084 -0.00578 0.00000 0.00000 0.00000 - C 3.56559 -0.03701 -0.02011 -0.01699 0.01584 0.03991 -746.44910 102.50754 833.84031 0.00731 0.00000 0.00000 0.00000 - C 4.40331 0.88586 0.89895 0.01000 -0.00025 -0.02479 311.80051 -596.77660 415.96380 -0.00202 0.00000 0.00000 0.00000 -16 -time= 693.000 (fs) Energy= -92.31697 (Hartree) Temperature= 1103.691 (Given Temp.= 602.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10674 3.52394 3.63239 -0.02968 0.03031 -0.03861 -738.65846 840.76502 372.97500 -0.00929 0.00000 0.00000 0.00000 - C 0.91323 4.50313 4.49185 0.00528 -0.00429 -0.02045 -1908.62283 -1254.29412 490.73800 -0.00093 0.00000 0.00000 0.00000 - C -0.07872 1.77947 1.74633 0.02606 0.01011 0.03207 -1229.97085 318.39930 -844.98580 -0.00855 0.00000 0.00000 0.00000 - C 0.91502 2.70260 2.61545 -0.05043 -0.04947 0.03047 -960.96580 1140.13800 104.20524 0.01297 0.00000 0.00000 0.00000 - C 1.83086 0.05615 1.76197 -0.01488 -0.05822 0.02278 807.52117 117.37753 -1330.13174 0.00186 0.00000 0.00000 0.00000 - C 2.75006 0.78818 2.67491 -0.03482 0.08126 0.00844 637.08952 -574.39674 -468.21748 0.00050 0.00000 0.00000 0.00000 - C 1.67577 1.77367 3.48467 0.08269 -0.03989 0.03645 -711.28880 300.39742 213.39169 -0.00359 0.00000 0.00000 0.00000 - C 2.63015 2.65979 4.42364 -0.02245 0.00091 -0.03382 -1040.62065 -132.29422 872.00098 0.00679 0.00000 0.00000 0.00000 - C 1.80687 1.80766 -0.00413 -0.03878 0.01636 0.02894 429.28122 516.22526 -1277.73815 0.00087 0.00000 0.00000 0.00000 - C 2.66390 2.71410 0.90716 0.02900 -0.03724 -0.00448 2228.21173 -1013.21497 1473.72488 -0.00301 0.00000 0.00000 0.00000 - C 1.79665 3.54860 1.82350 -0.01859 0.04901 -0.03190 401.33012 711.69645 -116.50416 -0.00137 0.00000 0.00000 0.00000 - C 2.62929 4.43429 2.73701 0.04177 0.00169 -0.04335 1000.93194 -1183.91667 -922.45452 -0.00520 0.00000 0.00000 0.00000 - C 3.52957 1.78151 1.74453 0.02364 -0.01635 0.05001 755.02485 608.71908 -728.70618 0.01021 0.00000 0.00000 0.00000 - C 4.46652 2.68253 2.66824 -0.00109 0.00141 -0.04147 811.60738 53.00817 797.85462 -0.00484 0.00000 0.00000 0.00000 - C 3.55711 -0.03527 -0.00975 -0.00621 0.00549 0.03434 -847.71756 173.29396 1035.69748 0.00525 0.00000 0.00000 0.00000 - C 4.40698 0.87964 0.90223 0.00705 0.00923 -0.02959 366.84701 -621.90347 328.15013 -0.00167 0.00000 0.00000 0.00000 -16 -time= 694.000 (fs) Energy= -92.31539 (Hartree) Temperature= 1189.871 (Given Temp.= 601.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09782 3.53394 3.63463 -0.02751 0.01696 -0.03697 -891.19810 1000.09091 224.43753 -0.00413 0.00000 0.00000 0.00000 - C 0.89365 4.48994 4.49608 0.02151 0.01570 -0.03277 -1958.04694 -1319.80832 423.17129 0.00094 0.00000 0.00000 0.00000 - C -0.09038 1.78320 1.73891 0.03305 0.00103 0.04227 -1166.25853 372.91304 -741.72420 -0.01079 0.00000 0.00000 0.00000 - C 0.90293 2.71235 2.61782 -0.04071 -0.04826 0.02846 -1209.32206 974.70339 236.54877 0.01028 0.00000 0.00000 0.00000 - C 1.83862 0.05491 1.74913 -0.02818 -0.05770 0.03876 775.71596 -123.54232 -1284.33592 0.00143 0.00000 0.00000 0.00000 - C 2.75521 0.78565 2.67041 -0.03962 0.08949 0.00708 514.84715 -253.83822 -450.27525 -0.00219 0.00000 0.00000 0.00000 - C 1.67187 1.77511 3.48842 0.07768 -0.04138 0.02902 -389.42209 143.60674 375.03788 -0.00491 0.00000 0.00000 0.00000 - C 2.61841 2.65845 4.43127 -0.01854 0.00221 -0.04524 -1174.10159 -133.52699 762.48743 0.00884 0.00000 0.00000 0.00000 - C 1.80969 1.81371 -0.01617 -0.03136 -0.00172 0.04308 282.49828 604.53817 -1204.03527 -0.00145 0.00000 0.00000 0.00000 - C 2.68825 2.70202 0.92226 0.00425 -0.02092 -0.02291 2434.86639 -1208.40775 1510.53041 -0.00416 0.00000 0.00000 0.00000 - C 1.80004 3.55805 1.82095 -0.01526 0.02849 -0.02805 338.56488 944.94919 -255.24478 -0.00229 0.00000 0.00000 0.00000 - C 2.64144 4.42208 2.72561 0.02598 0.02196 -0.03433 1215.03550 -1221.56685 -1139.85969 -0.00138 0.00000 0.00000 0.00000 - C 3.53840 1.78714 1.73908 0.03407 -0.02861 0.06462 883.50374 562.73460 -545.50719 0.01249 0.00000 0.00000 0.00000 - C 4.47490 2.68314 2.67477 -0.00584 0.00924 -0.04629 838.04996 60.85042 653.32372 -0.00393 0.00000 0.00000 0.00000 - C 3.54806 -0.03325 0.00245 0.00491 -0.00504 0.02552 -905.48842 202.88409 1219.48987 0.00252 0.00000 0.00000 0.00000 - C 4.41109 0.87357 0.90439 0.00448 0.01871 -0.03242 410.75587 -606.58010 215.95540 -0.00128 0.00000 0.00000 0.00000 -16 -time= 695.000 (fs) Energy= -92.31030 (Hartree) Temperature= 1229.266 (Given Temp.= 601.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08745 3.54500 3.63540 -0.02506 0.00195 -0.03438 -1037.79909 1106.36238 76.81533 0.00136 0.00000 0.00000 0.00000 - C 0.87429 4.47694 4.49908 0.03649 0.03447 -0.04182 -1935.71343 -1299.92633 300.14578 0.00261 0.00000 0.00000 0.00000 - C -0.10106 1.78710 1.73301 0.03970 -0.00819 0.04998 -1067.71197 390.24509 -589.79466 -0.01254 0.00000 0.00000 0.00000 - C 0.88871 2.72041 2.62146 -0.02863 -0.04513 0.02532 -1422.55987 805.72594 364.59002 0.00697 0.00000 0.00000 0.00000 - C 1.84547 0.05121 1.73747 -0.04181 -0.05278 0.05277 684.56392 -370.64332 -1166.12148 0.00096 0.00000 0.00000 0.00000 - C 2.75887 0.78678 2.66605 -0.04329 0.09404 0.00611 366.46933 113.73555 -436.17227 -0.00466 0.00000 0.00000 0.00000 - C 1.67112 1.77485 3.49352 0.06942 -0.04034 0.01972 -75.94310 -25.50910 510.26224 -0.00623 0.00000 0.00000 0.00000 - C 2.60548 2.65716 4.43726 -0.01214 0.00173 -0.05364 -1292.85595 -128.94372 598.85303 0.01049 0.00000 0.00000 0.00000 - C 1.81130 1.81989 -0.02682 -0.02105 -0.01985 0.05395 160.74216 618.39220 -1064.84865 -0.00269 0.00000 0.00000 0.00000 - C 2.71363 2.68863 0.93693 -0.02295 -0.00175 -0.04157 2538.15242 -1338.69979 1466.98710 -0.00554 0.00000 0.00000 0.00000 - C 1.80290 3.56902 1.81713 -0.01191 0.00519 -0.02310 286.48296 1097.80018 -382.12805 -0.00263 0.00000 0.00000 0.00000 - C 2.65511 4.41036 2.71237 0.00862 0.04223 -0.02293 1367.08148 -1171.92987 -1324.06921 0.00268 0.00000 0.00000 0.00000 - C 3.54898 1.79176 1.73615 0.04449 -0.04046 0.07716 1058.00116 461.99124 -292.67461 0.01448 0.00000 0.00000 0.00000 - C 4.48333 2.68415 2.67959 -0.01078 0.01601 -0.04806 843.04389 101.78932 481.47777 -0.00338 0.00000 0.00000 0.00000 - C 3.53890 -0.03136 0.01614 0.01544 -0.01458 0.01363 -916.19377 188.73742 1369.50911 -0.00081 0.00000 0.00000 0.00000 - C 4.41553 0.86808 0.90526 0.00265 0.02734 -0.03303 444.23986 -549.12721 87.16855 -0.00107 0.00000 0.00000 0.00000 -16 -time= 696.000 (fs) Energy= -92.30238 (Hartree) Temperature= 1218.951 (Given Temp.= 601.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07569 3.55650 3.63475 -0.02213 -0.01336 -0.03120 -1176.03645 1149.95883 -65.17308 0.00677 0.00000 0.00000 0.00000 - C 0.85585 4.46497 4.50042 0.05015 0.05094 -0.04742 -1844.11181 -1196.65764 134.03764 0.00400 0.00000 0.00000 0.00000 - C -0.11041 1.79079 1.72902 0.04554 -0.01638 0.05425 -934.86911 368.33383 -398.73563 -0.01325 0.00000 0.00000 0.00000 - C 0.87282 2.72683 2.62629 -0.01534 -0.04088 0.02123 -1588.10334 641.94960 482.56303 0.00312 0.00000 0.00000 0.00000 - C 1.85078 0.04517 1.72765 -0.05512 -0.04350 0.06402 531.02009 -604.15171 -981.73941 0.00054 0.00000 0.00000 0.00000 - C 2.76084 0.79191 2.66180 -0.04556 0.09452 0.00581 196.57360 512.43061 -424.47638 -0.00708 0.00000 0.00000 0.00000 - C 1.67325 1.77290 3.49962 0.05845 -0.03659 0.00895 213.43700 -195.75878 609.39702 -0.00714 0.00000 0.00000 0.00000 - C 2.59163 2.65591 4.44118 -0.00330 -0.00097 -0.05821 -1384.97965 -125.76083 392.65944 0.01153 0.00000 0.00000 0.00000 - C 1.81208 1.82544 -0.03555 -0.00962 -0.03630 0.06122 77.69434 554.80319 -872.29599 -0.00329 0.00000 0.00000 0.00000 - C 2.73886 2.67474 0.95032 -0.05033 0.01798 -0.05877 2523.10273 -1388.81348 1339.25393 -0.00658 0.00000 0.00000 0.00000 - C 1.80536 3.58057 1.81221 -0.00879 -0.01867 -0.01753 245.82247 1154.71310 -491.41964 -0.00192 0.00000 0.00000 0.00000 - C 2.66958 4.40004 2.69774 -0.00894 0.06040 -0.00965 1447.22025 -1031.97926 -1462.74704 0.00663 0.00000 0.00000 0.00000 - C 3.56177 1.79483 1.73637 0.05339 -0.05027 0.08618 1278.93754 306.84166 22.05208 0.01545 0.00000 0.00000 0.00000 - C 4.49158 2.68588 2.68254 -0.01507 0.02062 -0.04638 824.91743 172.33375 294.93893 -0.00339 0.00000 0.00000 0.00000 - C 3.53009 -0.03002 0.03085 0.02447 -0.02187 -0.00089 -880.40043 133.57327 1470.51589 -0.00433 0.00000 0.00000 0.00000 - C 4.42023 0.86356 0.90477 0.00187 0.03409 -0.03115 469.77536 -451.81615 -48.83079 -0.00105 0.00000 0.00000 0.00000 -16 -time= 697.000 (fs) Energy= -92.29332 (Hartree) Temperature= 1172.378 (Given Temp.= 600.667) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06266 3.56777 3.63277 -0.01890 -0.02739 -0.02781 -1302.89923 1127.35176 -198.04855 0.01185 0.00000 0.00000 0.00000 - C 0.83898 4.45479 4.49981 0.06204 0.06417 -0.04966 -1687.21763 -1017.66737 -61.11523 0.00509 0.00000 0.00000 0.00000 - C -0.11811 1.79389 1.72719 0.05002 -0.02252 0.05471 -770.91784 310.38841 -182.86826 -0.01296 0.00000 0.00000 0.00000 - C 0.85584 2.73172 2.63214 -0.00188 -0.03629 0.01632 -1698.45214 489.19491 585.49279 -0.00088 0.00000 0.00000 0.00000 - C 1.85393 0.03712 1.72023 -0.06729 -0.03045 0.07181 315.33342 -804.10756 -741.83162 0.00028 0.00000 0.00000 0.00000 - C 2.76095 0.80115 2.65768 -0.04632 0.09040 0.00636 11.25950 923.81871 -412.56387 -0.00951 0.00000 0.00000 0.00000 - C 1.67790 1.76935 3.50626 0.04535 -0.03028 -0.00290 464.87251 -354.86783 664.49941 -0.00754 0.00000 0.00000 0.00000 - C 2.57724 2.65457 4.44278 0.00775 -0.00567 -0.05847 -1438.92712 -133.41911 159.78041 0.01190 0.00000 0.00000 0.00000 - C 1.81247 1.82963 -0.04196 0.00122 -0.04958 0.06493 39.69150 418.72970 -640.93448 -0.00394 0.00000 0.00000 0.00000 - C 2.76272 2.66120 0.96164 -0.07534 0.03543 -0.07257 2385.31939 -1353.64048 1131.50027 -0.00662 0.00000 0.00000 0.00000 - C 1.80752 3.59167 1.80642 -0.00611 -0.04081 -0.01174 216.15889 1109.97381 -579.32619 -0.00074 0.00000 0.00000 0.00000 - C 2.68410 4.39195 2.68229 -0.02553 0.07441 0.00482 1451.83232 -808.52911 -1545.80544 0.01034 0.00000 0.00000 0.00000 - C 3.57717 1.79588 1.74021 0.05866 -0.05610 0.09002 1540.11493 104.96705 384.04319 0.01499 0.00000 0.00000 0.00000 - C 4.49944 2.68852 2.68363 -0.01795 0.02224 -0.04101 785.73886 263.89755 108.84210 -0.00384 0.00000 0.00000 0.00000 - C 3.52206 -0.02957 0.04594 0.03134 -0.02595 -0.01731 -803.25028 45.77444 1509.36148 -0.00771 0.00000 0.00000 0.00000 - C 4.42514 0.86035 0.90296 0.00241 0.03811 -0.02672 491.34293 -321.86488 -181.02602 -0.00071 0.00000 0.00000 0.00000 -16 -time= 698.000 (fs) Energy= -92.28524 (Hartree) Temperature= 1115.520 (Given Temp.= 600.333) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04849 3.57820 3.62957 -0.01541 -0.03866 -0.02442 -1416.19418 1042.33719 -319.93685 0.01682 0.00000 0.00000 0.00000 - C 0.82426 4.44704 4.49710 0.07185 0.07335 -0.04879 -1471.56919 -775.55887 -270.96665 0.00582 0.00000 0.00000 0.00000 - C -0.12393 1.79613 1.72761 0.05285 -0.02578 0.05116 -581.53347 224.31309 41.30119 -0.01201 0.00000 0.00000 0.00000 - C 0.83833 2.73522 2.63884 0.01119 -0.03197 0.01063 -1750.85955 350.12745 669.07000 -0.00487 0.00000 0.00000 0.00000 - C 1.85435 0.02760 1.71562 -0.07727 -0.01471 0.07553 41.91340 -952.75741 -460.75981 0.00041 0.00000 0.00000 0.00000 - C 2.75913 0.81441 2.65371 -0.04537 0.08152 0.00780 -182.31584 1326.89000 -396.99878 -0.01208 0.00000 0.00000 0.00000 - C 1.68457 1.76444 3.51296 0.03076 -0.02165 -0.01509 667.19478 -490.96565 669.61116 -0.00719 0.00000 0.00000 0.00000 - C 2.56280 2.65297 4.44197 0.02017 -0.01158 -0.05412 -1444.17753 -160.62504 -81.15058 0.01153 0.00000 0.00000 0.00000 - C 1.81293 1.83185 -0.04582 0.01025 -0.05866 0.06504 45.96868 222.12590 -386.00564 -0.00413 0.00000 0.00000 0.00000 - C 2.78404 2.64880 0.97021 -0.09523 0.04805 -0.08089 2132.59596 -1240.76887 857.06603 -0.00705 0.00000 0.00000 0.00000 - C 1.80949 3.60135 1.79998 -0.00389 -0.05942 -0.00621 196.40943 968.30005 -643.94766 0.00104 0.00000 0.00000 0.00000 - C 2.69793 4.38677 2.66662 -0.04028 0.08276 0.01973 1383.21169 -518.00933 -1566.46205 0.01369 0.00000 0.00000 0.00000 - C 3.59544 1.79461 1.74792 0.05823 -0.05618 0.08703 1826.49424 -127.20297 771.01971 0.01344 0.00000 0.00000 0.00000 - C 4.50675 2.69216 2.68302 -0.01876 0.02030 -0.03179 731.34222 364.06535 -60.28410 -0.00437 0.00000 0.00000 0.00000 - C 3.51513 -0.03018 0.06070 0.03579 -0.02625 -0.03462 -692.97515 -61.64551 1476.35792 -0.01101 0.00000 0.00000 0.00000 - C 4.43029 0.85864 0.89998 0.00445 0.03849 -0.01981 514.49451 -170.62538 -297.91389 -0.00001 0.00000 0.00000 0.00000 -16 -time= 699.000 (fs) Energy= -92.27983 (Hartree) Temperature= 1076.322 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03335 3.58725 3.62527 -0.01169 -0.04612 -0.02104 -1514.23972 905.52725 -430.03259 0.02132 0.00000 0.00000 0.00000 - C 0.81220 4.44217 4.49228 0.07905 0.07796 -0.04533 -1205.86574 -487.06027 -481.86904 0.00627 0.00000 0.00000 0.00000 - C -0.12767 1.79735 1.73017 0.05393 -0.02585 0.04383 -374.09989 121.91530 256.02471 -0.01054 0.00000 0.00000 0.00000 - C 0.82088 2.73747 2.64613 0.02346 -0.02827 0.00429 -1745.61931 224.80359 729.20080 -0.00868 0.00000 0.00000 0.00000 - C 1.85155 0.01723 1.71406 -0.08380 0.00241 0.07441 -280.19710 -1036.89919 -156.05652 0.00085 0.00000 0.00000 0.00000 - C 2.75537 0.83141 2.64997 -0.04282 0.06781 0.01012 -376.28433 1699.68246 -374.12532 -0.01471 0.00000 0.00000 0.00000 - C 1.69269 1.75851 3.51918 0.01550 -0.01119 -0.02696 811.95984 -593.13408 622.13688 -0.00604 0.00000 0.00000 0.00000 - C 2.54886 2.65084 4.43887 0.03284 -0.01751 -0.04531 -1394.04257 -212.81700 -309.79920 0.01032 0.00000 0.00000 0.00000 - C 1.81383 1.83167 -0.04705 0.01681 -0.06293 0.06174 90.14345 -17.90336 -123.41119 -0.00416 0.00000 0.00000 0.00000 - C 2.80190 2.63811 0.97560 -0.10815 0.05426 -0.08234 1785.17089 -1069.21345 538.74826 -0.00822 0.00000 0.00000 0.00000 - C 1.81134 3.60878 1.79313 -0.00211 -0.07326 -0.00139 184.97348 742.90225 -685.60241 0.00315 0.00000 0.00000 0.00000 - C 2.71041 4.38493 2.65141 -0.05279 0.08466 0.03440 1247.82257 -183.98810 -1521.57858 0.01665 0.00000 0.00000 0.00000 - C 3.61657 1.79096 1.75945 0.05074 -0.04944 0.07638 2113.82676 -365.17608 1153.19395 0.01115 0.00000 0.00000 0.00000 - C 4.51345 2.69674 2.68107 -0.01747 0.01480 -0.01889 670.47640 457.78365 -195.02663 -0.00437 0.00000 0.00000 0.00000 - C 3.50953 -0.03191 0.07437 0.03804 -0.02290 -0.05175 -559.56616 -172.84933 1366.39144 -0.01419 0.00000 0.00000 0.00000 - C 4.43574 0.85850 0.89610 0.00780 0.03483 -0.01096 545.54143 -13.57362 -388.19454 0.00120 0.00000 0.00000 0.00000 -16 -time= 700.000 (fs) Energy= -92.27779 (Hartree) Temperature= 1027.301 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01773 3.59440 3.62010 -0.00786 -0.04895 -0.01764 -1562.38361 715.01099 -517.34397 0.02461 0.00000 0.00000 0.00000 - C 0.80341 4.44052 4.48559 0.08308 0.07748 -0.03995 -878.84327 -164.53882 -669.61186 0.00632 0.00000 0.00000 0.00000 - C -0.12918 1.79750 1.73454 0.05328 -0.02262 0.03347 -150.94827 15.23015 436.92659 -0.00877 0.00000 0.00000 0.00000 - C 0.80439 2.73855 2.65359 0.03437 -0.02526 -0.00239 -1648.44488 108.08982 746.63690 -0.01205 0.00000 0.00000 0.00000 - C 1.84528 0.00696 1.71558 -0.08570 0.01911 0.06815 -626.48976 -1026.74995 151.29583 0.00123 0.00000 0.00000 0.00000 - C 2.74983 0.85121 2.64664 -0.03889 0.05014 0.01299 -553.14527 1980.24275 -332.58364 -0.01674 0.00000 0.00000 0.00000 - C 1.70145 1.75212 3.52428 0.00060 0.00034 -0.03725 876.21114 -639.19686 510.37668 -0.00433 0.00000 0.00000 0.00000 - C 2.53628 2.64799 4.43390 0.04423 -0.02193 -0.03282 -1258.09142 -285.03394 -497.46039 0.00851 0.00000 0.00000 0.00000 - C 1.81543 1.82889 -0.04573 0.02074 -0.06235 0.05567 159.79807 -277.89934 131.53716 -0.00397 0.00000 0.00000 0.00000 - C 2.81528 2.62966 0.97758 -0.11339 0.05409 -0.07712 1338.19671 -844.66693 197.98529 -0.00982 0.00000 0.00000 0.00000 - C 1.81310 3.61318 1.78621 -0.00081 -0.08169 0.00253 176.41317 440.18689 -691.65028 0.00522 0.00000 0.00000 0.00000 - C 2.72071 4.38660 2.63761 -0.06268 0.08003 0.04791 1029.72955 166.24431 -1379.64604 0.01912 0.00000 0.00000 0.00000 - C 3.63981 1.78526 1.77414 0.03652 -0.03655 0.05887 2323.76978 -569.38855 1468.66494 0.00798 0.00000 0.00000 0.00000 - C 4.51944 2.70193 2.67834 -0.01463 0.00636 -0.00323 598.39990 519.17633 -273.44242 -0.00335 0.00000 0.00000 0.00000 - C 3.50551 -0.03458 0.08589 0.03855 -0.01646 -0.06709 -402.12808 -267.33594 1152.11863 -0.01705 0.00000 0.00000 0.00000 - C 4.44152 0.85981 0.89176 0.01196 0.02733 -0.00109 577.95625 130.62907 -433.80343 0.00309 0.00000 0.00000 0.00000 -16 -time= 701.000 (fs) Energy= -92.27853 (Hartree) Temperature= 1020.587 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00178 3.59953 3.61419 -0.00393 -0.04717 -0.01411 -1594.70187 512.88182 -590.54014 0.02648 0.00000 0.00000 0.00000 - C 0.79806 4.44208 4.47724 0.08350 0.07206 -0.03306 -535.20405 156.04691 -835.04160 0.00586 0.00000 0.00000 0.00000 - C -0.12849 1.79672 1.74029 0.05116 -0.01655 0.02090 69.48643 -78.04696 575.04704 -0.00697 0.00000 0.00000 0.00000 - C 0.78933 2.73859 2.66096 0.04374 -0.02289 -0.00919 -1506.18490 3.88028 736.48533 -0.01485 0.00000 0.00000 0.00000 - C 1.83548 -0.00251 1.71990 -0.08224 0.03433 0.05660 -980.65175 -947.49359 432.79614 0.00133 0.00000 0.00000 0.00000 - C 2.74270 0.87309 2.64385 -0.03384 0.02909 0.01579 -713.76950 2187.79842 -279.14771 -0.01762 0.00000 0.00000 0.00000 - C 1.71024 1.74574 3.52784 -0.01338 0.01230 -0.04511 878.85639 -637.53539 356.12245 -0.00225 0.00000 0.00000 0.00000 - C 2.52553 2.64423 4.42756 0.05343 -0.02362 -0.01753 -1075.04146 -375.46074 -633.41926 0.00631 0.00000 0.00000 0.00000 - C 1.81789 1.82354 -0.04212 0.02251 -0.05738 0.04752 245.69602 -535.43980 361.46872 -0.00333 0.00000 0.00000 0.00000 - C 2.82397 2.62345 0.97637 -0.11183 0.04902 -0.06657 869.52340 -620.77644 -121.12946 -0.01179 0.00000 0.00000 0.00000 - C 1.81483 3.61421 1.77939 0.00007 -0.08478 0.00553 173.22619 102.66466 -681.46680 0.00723 0.00000 0.00000 0.00000 - C 2.72841 4.39157 2.62579 -0.06986 0.06945 0.05970 770.74610 497.35993 -1181.80734 0.02105 0.00000 0.00000 0.00000 - C 3.66456 1.77806 1.79126 0.01729 -0.01935 0.03657 2474.93555 -720.28174 1711.79961 0.00391 0.00000 0.00000 0.00000 - C 4.52482 2.70738 2.67547 -0.01123 -0.00398 0.01418 538.07762 545.71793 -287.06571 -0.00089 0.00000 0.00000 0.00000 - C 3.50309 -0.03794 0.09463 0.03779 -0.00795 -0.07949 -242.56951 -335.16453 874.46863 -0.01966 0.00000 0.00000 0.00000 - C 4.44780 0.86225 0.88738 0.01627 0.01653 0.00882 627.57532 243.84922 -438.56993 0.00519 0.00000 0.00000 0.00000 -16 -time= 702.000 (fs) Energy= -92.28070 (Hartree) Temperature= 1042.072 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01433 3.60271 3.60770 0.00017 -0.04125 -0.01052 -1610.79438 318.07586 -649.03859 0.02710 0.00000 0.00000 0.00000 - C 0.79616 4.44662 4.46752 0.08005 0.06199 -0.02495 -189.83121 454.20767 -971.86405 0.00467 0.00000 0.00000 0.00000 - C -0.12567 1.79526 1.74690 0.04787 -0.00831 0.00709 281.16405 -146.23093 661.30974 -0.00519 0.00000 0.00000 0.00000 - C 0.77608 2.73768 2.66794 0.05148 -0.02098 -0.01583 -1325.21097 -90.51807 698.34891 -0.01697 0.00000 0.00000 0.00000 - C 1.82227 -0.01057 1.72657 -0.07322 0.04743 0.04042 -1320.53353 -805.33014 666.66997 0.00110 0.00000 0.00000 0.00000 - C 2.73416 0.89617 2.64171 -0.02791 0.00567 0.01799 -853.54808 2308.29210 -214.01865 -0.01713 0.00000 0.00000 0.00000 - C 1.71848 1.73988 3.52954 -0.02588 0.02404 -0.04973 823.69057 -586.43826 169.46791 -0.00006 0.00000 0.00000 0.00000 - C 2.51699 2.63950 4.42050 0.05985 -0.02218 -0.00077 -854.00701 -472.87765 -706.02817 0.00381 0.00000 0.00000 0.00000 - C 1.82128 1.81581 -0.03654 0.02273 -0.04874 0.03802 338.89544 -772.45377 557.80531 -0.00244 0.00000 0.00000 0.00000 - C 2.82805 2.61927 0.97240 -0.10504 0.04114 -0.05259 407.30084 -417.86849 -396.50526 -0.01383 0.00000 0.00000 0.00000 - C 1.81657 3.61174 1.77281 0.00049 -0.08293 0.00788 173.67764 -247.62282 -658.75594 0.00894 0.00000 0.00000 0.00000 - C 2.73323 4.39942 2.61644 -0.07430 0.05395 0.06919 482.04618 784.73330 -935.10937 0.02239 0.00000 0.00000 0.00000 - C 3.69003 1.77006 1.80989 -0.00412 -0.00068 0.01240 2546.55678 -800.05168 1862.87244 -0.00093 0.00000 0.00000 0.00000 - C 4.52974 2.71268 2.67318 -0.00838 -0.01508 0.03207 491.78507 529.47290 -228.58010 0.00323 0.00000 0.00000 0.00000 - C 3.50223 -0.04161 0.10009 0.03612 0.00159 -0.08816 -86.18436 -367.79349 545.67698 -0.02201 0.00000 0.00000 0.00000 - C 4.45475 0.86537 0.88335 0.01991 0.00353 0.01766 694.99296 312.40348 -402.25114 0.00734 0.00000 0.00000 0.00000 -16 -time= 703.000 (fs) Energy= -92.28291 (Hartree) Temperature= 1072.749 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03043 3.60419 3.60077 0.00454 -0.03220 -0.00704 -1610.04257 147.73709 -692.59370 0.02687 0.00000 0.00000 0.00000 - C 0.79757 4.45373 4.45677 0.07274 0.04801 -0.01577 141.19017 710.70957 -1075.05247 0.00265 0.00000 0.00000 0.00000 - C -0.12088 1.79346 1.75381 0.04355 0.00106 -0.00668 479.14513 -180.38336 690.57942 -0.00341 0.00000 0.00000 0.00000 - C 0.76495 2.73591 2.67427 0.05758 -0.01942 -0.02206 -1112.31043 -177.06219 632.85852 -0.01842 0.00000 0.00000 0.00000 - C 1.80604 -0.01666 1.73491 -0.05927 0.05799 0.02093 -1623.23233 -609.01622 833.74171 0.00085 0.00000 0.00000 0.00000 - C 2.72447 0.91949 2.64031 -0.02133 -0.01855 0.01886 -968.90806 2331.96019 -139.67713 -0.01602 0.00000 0.00000 0.00000 - C 1.72564 1.73501 3.52918 -0.03645 0.03502 -0.05045 716.73196 -486.82598 -36.18067 0.00227 0.00000 0.00000 0.00000 - C 2.51092 2.63386 4.41341 0.06343 -0.01767 0.01586 -606.50662 -564.38977 -709.27222 0.00103 0.00000 0.00000 0.00000 - C 1.82561 1.80608 -0.02939 0.02189 -0.03714 0.02792 432.91845 -973.77391 714.94793 -0.00144 0.00000 0.00000 0.00000 - C 2.82778 2.61680 0.96626 -0.09446 0.03230 -0.03718 -26.96438 -247.55073 -613.97082 -0.01557 0.00000 0.00000 0.00000 - C 1.81833 3.60583 1.76655 0.00028 -0.07681 0.00985 175.73425 -590.30097 -626.22185 0.01029 0.00000 0.00000 0.00000 - C 2.73498 4.40950 2.60995 -0.07557 0.03479 0.07568 174.90546 1008.00921 -649.07801 0.02299 0.00000 0.00000 0.00000 - C 3.71532 1.76203 1.82903 -0.02541 0.01680 -0.01108 2529.58503 -802.64154 1914.10993 -0.00551 0.00000 0.00000 0.00000 - C 4.53431 2.71735 2.67222 -0.00697 -0.02572 0.04901 457.20023 467.32824 -96.04919 0.00822 0.00000 0.00000 0.00000 - C 3.50286 -0.04522 0.10190 0.03376 0.01110 -0.09246 63.20029 -361.00820 181.12966 -0.02380 0.00000 0.00000 0.00000 - C 4.46252 0.86864 0.88006 0.02219 -0.01031 0.02458 777.35341 327.20857 -329.27111 0.00900 0.00000 0.00000 0.00000 -16 -time= 704.000 (fs) Energy= -92.28429 (Hartree) Temperature= 1097.220 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04634 3.60434 3.59356 0.00927 -0.02141 -0.00391 -1591.40616 14.79394 -721.69988 0.02583 0.00000 0.00000 0.00000 - C 0.80199 4.46283 4.44537 0.06185 0.03113 -0.00573 441.81370 909.40602 -1140.26031 0.00003 0.00000 0.00000 0.00000 - C -0.11429 1.79170 1.76044 0.03816 0.01039 -0.01924 659.07936 -175.79329 662.96238 -0.00166 0.00000 0.00000 0.00000 - C 0.75621 2.73334 2.67969 0.06190 -0.01804 -0.02751 -874.37399 -257.17118 541.64253 -0.01907 0.00000 0.00000 0.00000 - C 1.78735 -0.02035 1.74411 -0.04151 0.06585 0.00007 -1868.43386 -369.06556 920.29503 0.00112 0.00000 0.00000 0.00000 - C 2.71390 0.94205 2.63970 -0.01420 -0.04179 0.01795 -1057.21015 2255.46286 -61.67843 -0.01469 0.00000 0.00000 0.00000 - C 1.73130 1.73159 3.52673 -0.04479 0.04466 -0.04692 565.91417 -341.83568 -244.76519 0.00465 0.00000 0.00000 0.00000 - C 2.50748 2.62749 4.40697 0.06453 -0.01062 0.03067 -344.37150 -637.24222 -643.70476 -0.00176 0.00000 0.00000 0.00000 - C 1.83084 1.79480 -0.02109 0.02029 -0.02330 0.01796 523.27870 -1127.14815 830.40282 -0.00059 0.00000 0.00000 0.00000 - C 2.82360 2.61566 0.95858 -0.08129 0.02390 -0.02194 -417.63812 -113.81548 -767.67616 -0.01659 0.00000 0.00000 0.00000 - C 1.82010 3.59676 1.76069 -0.00065 -0.06714 0.01187 176.76885 -907.69424 -585.48169 0.01113 0.00000 0.00000 0.00000 - C 2.73361 4.42102 2.60659 -0.07324 0.01367 0.07847 -137.66232 1152.06219 -336.15525 0.02286 0.00000 0.00000 0.00000 - C 3.73957 1.75470 1.84771 -0.04541 0.03117 -0.03220 2424.38567 -732.98794 1868.30626 -0.00968 0.00000 0.00000 0.00000 - C 4.53859 2.72096 2.67329 -0.00730 -0.03485 0.06352 428.24802 361.16082 106.58887 0.01319 0.00000 0.00000 0.00000 - C 3.50488 -0.04837 0.09989 0.03069 0.01964 -0.09207 202.64131 -314.90912 -201.15536 -0.02470 0.00000 0.00000 0.00000 - C 4.47121 0.87149 0.87779 0.02257 -0.02362 0.02882 868.96634 284.77703 -227.62087 0.00993 0.00000 0.00000 0.00000 -16 -time= 705.000 (fs) Energy= -92.28457 (Hartree) Temperature= 1107.857 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06187 3.60360 3.58618 0.01414 -0.01024 -0.00135 -1553.28777 -73.63215 -737.80571 0.02386 0.00000 0.00000 0.00000 - C 0.80897 4.47321 4.43373 0.04803 0.01261 0.00488 697.31632 1038.20464 -1163.90960 -0.00241 0.00000 0.00000 0.00000 - C -0.10613 1.79037 1.76627 0.03154 0.01839 -0.02940 816.61220 -132.74413 583.46882 -0.00001 0.00000 0.00000 0.00000 - C 0.75002 2.73002 2.68397 0.06455 -0.01677 -0.03207 -618.67098 -331.66739 427.94815 -0.01887 0.00000 0.00000 0.00000 - C 1.76695 -0.02132 1.75332 -0.02145 0.07066 -0.01997 -2040.30316 -96.71704 920.62821 0.00197 0.00000 0.00000 0.00000 - C 2.70274 0.96288 2.63982 -0.00665 -0.06258 0.01489 -1116.15786 2082.78855 12.56573 -0.01346 0.00000 0.00000 0.00000 - C 1.73511 1.73002 3.52234 -0.05057 0.05242 -0.03917 380.51064 -157.07888 -438.70255 0.00695 0.00000 0.00000 0.00000 - C 2.50670 2.62068 4.40180 0.06354 -0.00179 0.04211 -77.78848 -681.05202 -516.83832 -0.00435 0.00000 0.00000 0.00000 - C 1.83691 1.78257 -0.01204 0.01789 -0.00806 0.00871 606.93779 -1223.37782 904.71687 -0.00045 0.00000 0.00000 0.00000 - C 2.81606 2.61551 0.95000 -0.06637 0.01662 -0.00796 -753.96720 -14.92496 -858.33213 -0.01634 0.00000 0.00000 0.00000 - C 1.82183 3.58490 1.75533 -0.00250 -0.05482 0.01424 173.87297 -1185.20821 -536.35766 0.01139 0.00000 0.00000 0.00000 - C 2.72920 4.43310 2.60647 -0.06673 -0.00785 0.07689 -440.68710 1208.66671 -11.67629 0.02222 0.00000 0.00000 0.00000 - C 3.76193 1.74866 1.86506 -0.06311 0.04135 -0.04956 2236.42640 -604.01895 1735.23576 -0.01332 0.00000 0.00000 0.00000 - C 4.54257 2.72314 2.67698 -0.00899 -0.04146 0.07416 397.84299 217.16695 369.24845 0.01740 0.00000 0.00000 0.00000 - C 3.50818 -0.05071 0.09407 0.02682 0.02647 -0.08694 329.30372 -233.62144 -581.76570 -0.02470 0.00000 0.00000 0.00000 - C 4.48083 0.87336 0.87670 0.02070 -0.03507 0.03004 962.03952 187.21616 -108.42402 0.01009 0.00000 0.00000 0.00000 -16 -time= 706.000 (fs) Energy= -92.28401 (Hartree) Temperature= 1105.183 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07682 3.60244 3.57875 0.01895 -0.00011 0.00049 -1495.05670 -115.93811 -743.25406 0.02121 0.00000 0.00000 0.00000 - C 0.81792 4.48411 4.42229 0.03226 -0.00595 0.01565 895.69759 1090.38929 -1143.59032 -0.00405 0.00000 0.00000 0.00000 - C -0.09666 1.78981 1.77089 0.02362 0.02399 -0.03622 946.80046 -56.66694 462.05417 0.00144 0.00000 0.00000 0.00000 - C 0.74650 2.72601 2.68692 0.06541 -0.01526 -0.03552 -351.98704 -400.96306 295.49135 -0.01790 0.00000 0.00000 0.00000 - C 1.74566 -0.01936 1.76170 -0.00078 0.07206 -0.03690 -2129.21910 195.46796 838.18445 0.00324 0.00000 0.00000 0.00000 - C 2.69130 0.98112 2.64057 0.00091 -0.07952 0.00958 -1143.88912 1824.08603 74.27052 -0.01237 0.00000 0.00000 0.00000 - C 1.73682 1.73062 3.51634 -0.05343 0.05777 -0.02771 171.19545 59.66222 -600.52309 0.00893 0.00000 0.00000 0.00000 - C 2.50855 2.61379 4.39838 0.06091 0.00833 0.04922 184.70430 -688.40534 -342.61745 -0.00639 0.00000 0.00000 0.00000 - C 1.84372 1.77000 -0.00263 0.01458 0.00774 0.00085 680.67800 -1256.66395 940.85527 -0.00112 0.00000 0.00000 0.00000 - C 2.80577 2.61605 0.94109 -0.05023 0.01068 0.00404 -1028.57888 53.80920 -891.13693 -0.01469 0.00000 0.00000 0.00000 - C 1.82347 3.57078 1.75055 -0.00527 -0.04072 0.01722 163.32341 -1411.83371 -477.33875 0.01113 0.00000 0.00000 0.00000 - C 2.72203 4.44487 2.60953 -0.05570 -0.02821 0.07046 -716.78451 1176.23071 306.34970 0.02101 0.00000 0.00000 0.00000 - C 3.78168 1.74433 1.88037 -0.07785 0.04660 -0.06235 1975.26296 -433.04192 1530.46234 -0.01606 0.00000 0.00000 0.00000 - C 4.54617 2.72359 2.68374 -0.01131 -0.04471 0.07952 360.46064 45.77198 675.98507 0.01979 0.00000 0.00000 0.00000 - C 3.51258 -0.05195 0.08466 0.02213 0.03105 -0.07706 439.98727 -124.15822 -941.10327 -0.02365 0.00000 0.00000 0.00000 - C 4.49130 0.87379 0.87686 0.01643 -0.04356 0.02819 1047.40526 42.25384 15.91099 0.00948 0.00000 0.00000 0.00000 -16 -time= 707.000 (fs) Energy= -92.28307 (Hartree) Temperature= 1094.599 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09099 3.60128 3.57134 0.02373 0.00791 0.00154 -1416.87366 -116.44618 -741.07366 0.01795 0.00000 0.00000 0.00000 - C 0.82821 4.49477 4.41150 0.01564 -0.02325 0.02588 1028.92303 1065.75438 -1078.75212 -0.00486 0.00000 0.00000 0.00000 - C -0.08621 1.79023 1.77402 0.01457 0.02665 -0.03933 1044.31366 42.47852 312.44085 0.00275 0.00000 0.00000 0.00000 - C 0.74569 2.72137 2.68841 0.06443 -0.01329 -0.03784 -81.70172 -464.08348 148.76309 -0.01618 0.00000 0.00000 0.00000 - C 1.72433 -0.01443 1.76856 0.01893 0.06939 -0.04900 -2132.58440 493.36426 685.75529 0.00465 0.00000 0.00000 0.00000 - C 2.67990 0.99607 2.64171 0.00793 -0.09170 0.00245 -1140.27040 1495.26784 114.02307 -0.01108 0.00000 0.00000 0.00000 - C 1.73632 1.73360 3.50919 -0.05302 0.06006 -0.01339 -49.88712 298.45962 -714.95447 0.01036 0.00000 0.00000 0.00000 - C 2.51291 2.60725 4.39699 0.05691 0.01910 0.05152 436.37502 -654.01489 -138.95573 -0.00750 0.00000 0.00000 0.00000 - C 1.85112 1.75776 0.00681 0.01002 0.02313 -0.00514 740.78208 -1224.72455 944.49438 -0.00244 0.00000 0.00000 0.00000 - C 2.79341 2.61703 0.93235 -0.03334 0.00607 0.01375 -1236.40504 97.90118 -874.27863 -0.01176 0.00000 0.00000 0.00000 - C 1.82488 3.55498 1.74649 -0.00895 -0.02572 0.02080 141.36424 -1580.24212 -406.00207 0.01016 0.00000 0.00000 0.00000 - C 2.71256 4.45546 2.61551 -0.04033 -0.04612 0.05918 -947.24188 1059.55914 597.80520 0.01904 0.00000 0.00000 0.00000 - C 3.79821 1.74193 1.89309 -0.08914 0.04716 -0.07043 1653.21289 -240.41581 1272.81586 -0.01827 0.00000 0.00000 0.00000 - C 4.54931 2.72220 2.69379 -0.01331 -0.04411 0.07851 313.52201 -139.12889 1004.89472 0.01997 0.00000 0.00000 0.00000 - C 3.51789 -0.05191 0.07206 0.01664 0.03318 -0.06276 531.31229 4.17583 -1259.57302 -0.02127 0.00000 0.00000 0.00000 - C 4.50245 0.87241 0.87819 0.00989 -0.04831 0.02344 1115.15901 -137.90483 132.59726 0.00846 0.00000 0.00000 0.00000 -16 -time= 708.000 (fs) Energy= -92.28199 (Hartree) Temperature= 1081.166 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10418 3.60044 3.56399 0.02846 0.01328 0.00198 -1318.90393 -83.79282 -734.47515 0.01450 0.00000 0.00000 0.00000 - C 0.83915 4.50446 4.40179 -0.00084 -0.03794 0.03496 1093.44462 969.59482 -971.54644 -0.00508 0.00000 0.00000 0.00000 - C -0.07517 1.79176 1.77552 0.00469 0.02615 -0.03887 1104.39722 152.60603 150.05516 0.00389 0.00000 0.00000 0.00000 - C 0.74753 2.71618 2.68833 0.06134 -0.01060 -0.03902 184.52330 -519.05208 -7.48376 -0.01387 0.00000 0.00000 0.00000 - C 1.70379 -0.00662 1.77339 0.03668 0.06216 -0.05497 -2054.48166 780.20639 483.36787 0.00587 0.00000 0.00000 0.00000 - C 2.66882 1.00723 2.64295 0.01385 -0.09850 -0.00559 -1107.64607 1116.10129 124.37661 -0.00937 0.00000 0.00000 0.00000 - C 1.73363 1.73907 3.50149 -0.04886 0.05874 0.00254 -269.24980 546.73945 -770.12088 0.01124 0.00000 0.00000 0.00000 - C 2.51963 2.60150 4.39773 0.05152 0.03016 0.04905 671.50875 -575.07024 74.24863 -0.00766 0.00000 0.00000 0.00000 - C 1.85895 1.74647 0.01605 0.00405 0.03717 -0.00890 782.05753 -1129.12591 923.43742 -0.00394 0.00000 0.00000 0.00000 - C 2.77967 2.61826 0.92418 -0.01604 0.00259 0.02110 -1374.40484 122.96608 -817.20416 -0.00798 0.00000 0.00000 0.00000 - C 1.82592 3.53812 1.74330 -0.01327 -0.01074 0.02498 104.19571 -1686.62697 -319.78246 0.00846 0.00000 0.00000 0.00000 - C 2.70142 4.46415 2.62394 -0.02152 -0.06063 0.04367 -1114.14986 868.85269 842.71456 0.01635 0.00000 0.00000 0.00000 - C 3.81106 1.74147 1.90291 -0.09697 0.04374 -0.07418 1284.52116 -45.46895 981.83447 -0.02022 0.00000 0.00000 0.00000 - C 4.55189 2.71899 2.70709 -0.01449 -0.03951 0.07051 258.35384 -321.55283 1329.69590 0.01799 0.00000 0.00000 0.00000 - C 3.52389 -0.05049 0.05688 0.01060 0.03268 -0.04448 599.95121 141.32418 -1518.82809 -0.01763 0.00000 0.00000 0.00000 - C 4.51401 0.86903 0.88048 0.00127 -0.04876 0.01633 1155.88282 -337.70114 229.71032 0.00743 0.00000 0.00000 0.00000 -16 -time= 709.000 (fs) Energy= -92.28061 (Hartree) Temperature= 1065.468 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11620 3.60015 3.55673 0.03311 0.01581 0.00207 -1201.37506 -28.88664 -726.04156 0.01102 0.00000 0.00000 0.00000 - C 0.85004 4.51259 4.39352 -0.01626 -0.04904 0.04228 1089.85383 812.75177 -826.76459 -0.00475 0.00000 0.00000 0.00000 - C -0.06393 1.79436 1.77541 -0.00522 0.02275 -0.03561 1123.66897 260.72432 -10.43180 0.00483 0.00000 0.00000 0.00000 - C 0.75191 2.71055 2.68665 0.05598 -0.00690 -0.03912 438.02168 -562.86849 -168.58329 -0.01116 0.00000 0.00000 0.00000 - C 1.68476 0.00375 1.77595 0.05215 0.05041 -0.05440 -1902.94250 1037.19687 256.32138 0.00647 0.00000 0.00000 0.00000 - C 2.65832 1.01432 2.64396 0.01806 -0.09957 -0.01358 -1050.50642 708.85973 101.47801 -0.00732 0.00000 0.00000 0.00000 - C 1.72892 1.74696 3.49389 -0.04065 0.05329 0.01879 -471.37402 789.59617 -759.39360 0.01161 0.00000 0.00000 0.00000 - C 2.52847 2.59700 4.40050 0.04462 0.04106 0.04239 884.39538 -450.35343 277.27063 -0.00728 0.00000 0.00000 0.00000 - C 1.86693 1.73671 0.02492 -0.00340 0.04872 -0.01029 798.66646 -975.43538 886.86617 -0.00511 0.00000 0.00000 0.00000 - C 2.76526 2.61959 0.91688 0.00131 0.00013 0.02615 -1440.85828 133.65774 -729.73822 -0.00390 0.00000 0.00000 0.00000 - C 1.82642 3.52081 1.74113 -0.01768 0.00335 0.02937 49.22852 -1731.00948 -216.25259 0.00627 0.00000 0.00000 0.00000 - C 2.68939 4.47033 2.63417 -0.00080 -0.07111 0.02504 -1203.26425 618.17090 1023.51009 0.01319 0.00000 0.00000 0.00000 - C 3.81989 1.74283 1.90967 -0.10150 0.03738 -0.07434 883.49008 135.38738 675.34453 -0.02194 0.00000 0.00000 0.00000 - C 4.55388 2.71414 2.72330 -0.01470 -0.03154 0.05559 198.33420 -484.90937 1621.46556 0.01452 0.00000 0.00000 0.00000 - C 3.53033 -0.04773 0.03985 0.00449 0.02976 -0.02310 643.64224 276.43406 -1702.52398 -0.01301 0.00000 0.00000 0.00000 - C 4.52562 0.86364 0.88346 -0.00897 -0.04485 0.00766 1161.01917 -539.31615 297.47326 0.00657 0.00000 0.00000 0.00000 -16 -time= 710.000 (fs) Energy= -92.27848 (Hartree) Temperature= 1043.239 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12684 3.60051 3.54956 0.03760 0.01567 0.00213 -1064.61883 36.58484 -717.21406 0.00743 0.00000 0.00000 0.00000 - C 0.86027 4.51869 4.38700 -0.03000 -0.05584 0.04728 1022.49439 610.09736 -651.67072 -0.00414 0.00000 0.00000 0.00000 - C -0.05291 1.79791 1.77384 -0.01433 0.01697 -0.03047 1101.96583 354.86837 -157.40140 0.00543 0.00000 0.00000 0.00000 - C 0.75861 2.70464 2.68335 0.04823 -0.00223 -0.03824 669.32005 -591.31324 -330.02566 -0.00808 0.00000 0.00000 0.00000 - C 1.66789 0.01620 1.77627 0.06552 0.03490 -0.04773 -1687.46650 1245.70642 31.70224 0.00588 0.00000 0.00000 0.00000 - C 2.64856 1.01729 2.64442 0.02019 -0.09479 -0.02050 -975.99602 297.29067 45.62911 -0.00479 0.00000 0.00000 0.00000 - C 1.72252 1.75706 3.48708 -0.02834 0.04359 0.03403 -639.56775 1010.00444 -681.42618 0.01153 0.00000 0.00000 0.00000 - C 2.53916 2.59419 4.40503 0.03606 0.05147 0.03245 1068.73843 -280.49219 452.80490 -0.00643 0.00000 0.00000 0.00000 - C 1.87478 1.72897 0.03336 -0.01209 0.05670 -0.00972 784.47041 -773.90713 844.62023 -0.00547 0.00000 0.00000 0.00000 - C 2.75090 2.62094 0.91066 0.01820 -0.00136 0.02920 -1435.58476 134.27865 -621.34237 0.00003 0.00000 0.00000 0.00000 - C 1.82618 3.50364 1.74019 -0.02164 0.01589 0.03364 -24.02095 -1717.06543 -94.52237 0.00399 0.00000 0.00000 0.00000 - C 2.67732 4.47358 2.64545 0.01990 -0.07722 0.00492 -1206.70445 324.26195 1127.32858 0.00956 0.00000 0.00000 0.00000 - C 3.82453 1.74573 1.91335 -0.10288 0.02895 -0.07166 463.71180 290.02686 368.26900 -0.02360 0.00000 0.00000 0.00000 - C 4.55525 2.70799 2.74182 -0.01457 -0.02135 0.03479 137.40728 -615.23514 1851.58622 0.01019 0.00000 0.00000 0.00000 - C 3.53695 -0.04374 0.02187 -0.00119 0.02463 0.00043 662.05047 399.55281 -1797.75454 -0.00747 0.00000 0.00000 0.00000 - C 4.53686 0.85639 0.88675 -0.02025 -0.03674 -0.00175 1123.80060 -724.65924 329.41701 0.00593 0.00000 0.00000 0.00000 -16 -time= 711.000 (fs) Energy= -92.27517 (Hartree) Temperature= 1008.056 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13593 3.60153 3.54248 0.04187 0.01336 0.00245 -909.28002 101.57138 -708.10893 0.00385 0.00000 0.00000 0.00000 - C 0.86925 4.52249 4.38245 -0.04146 -0.05812 0.04955 898.36967 379.41137 -455.86211 -0.00325 0.00000 0.00000 0.00000 - C -0.04249 1.80216 1.77101 -0.02187 0.00937 -0.02443 1042.61924 425.22529 -283.06901 0.00549 0.00000 0.00000 0.00000 - C 0.76729 2.69864 2.67847 0.03818 0.00333 -0.03633 868.62306 -600.34937 -487.81721 -0.00476 0.00000 0.00000 0.00000 - C 1.65372 0.03011 1.77462 0.07719 0.01665 -0.03618 -1416.66338 1390.20272 -165.32535 0.00405 0.00000 0.00000 0.00000 - C 2.63963 1.01635 2.64403 0.02004 -0.08453 -0.02584 -892.62170 -94.42185 -38.83515 -0.00186 0.00000 0.00000 0.00000 - C 1.71495 1.76897 3.48167 -0.01239 0.02993 0.04722 -756.85320 1190.41853 -540.40927 0.01114 0.00000 0.00000 0.00000 - C 2.55134 2.59352 4.41090 0.02599 0.06086 0.02042 1217.73517 -67.50274 587.28224 -0.00534 0.00000 0.00000 0.00000 - C 1.88212 1.72358 0.04141 -0.02143 0.06035 -0.00795 734.36104 -539.26232 804.75451 -0.00481 0.00000 0.00000 0.00000 - C 2.73730 2.62222 0.90566 0.03402 -0.00192 0.03063 -1360.45402 128.84500 -500.30821 0.00348 0.00000 0.00000 0.00000 - C 1.82504 3.48712 1.74064 -0.02453 0.02650 0.03721 -113.59118 -1651.16339 44.88448 0.00176 0.00000 0.00000 0.00000 - C 2.66607 4.47363 2.65693 0.03862 -0.07875 -0.01492 -1124.55247 5.17874 1147.97710 0.00554 0.00000 0.00000 0.00000 - C 3.82491 1.74983 1.91407 -0.10137 0.01944 -0.06681 38.25351 409.91043 72.27811 -0.02532 0.00000 0.00000 0.00000 - C 4.55602 2.70095 2.76177 -0.01471 -0.01021 0.00986 77.04534 -703.29836 1995.75273 0.00579 0.00000 0.00000 0.00000 - C 3.54352 -0.03872 0.00392 -0.00598 0.01785 0.02489 657.03258 501.58922 -1795.67049 -0.00117 0.00000 0.00000 0.00000 - C 4.54726 0.84763 0.88998 -0.03197 -0.02509 -0.01096 1039.97635 -876.35464 322.47656 0.00542 0.00000 0.00000 0.00000 -16 -time= 712.000 (fs) Energy= -92.27059 (Hartree) Temperature= 955.843 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14330 3.60310 3.53550 0.04579 0.00936 0.00321 -736.23291 157.05259 -697.66708 0.00045 0.00000 0.00000 0.00000 - C 0.87652 4.52388 4.37994 -0.05025 -0.05594 0.04890 726.90238 139.36083 -250.69223 -0.00215 0.00000 0.00000 0.00000 - C -0.03297 1.80681 1.76717 -0.02735 0.00056 -0.01822 952.14803 464.21294 -383.78349 0.00516 0.00000 0.00000 0.00000 - C 0.77756 2.69277 2.67209 0.02608 0.00935 -0.03330 1026.44100 -586.33261 -637.70482 -0.00150 0.00000 0.00000 0.00000 - C 1.64274 0.04470 1.77147 0.08715 -0.00283 -0.02157 -1097.57436 1459.30296 -314.61633 0.00131 0.00000 0.00000 0.00000 - C 2.63153 1.01191 2.64258 0.01795 -0.06966 -0.02918 -809.82072 -443.64916 -145.35245 0.00118 0.00000 0.00000 0.00000 - C 1.70687 1.78211 3.47822 0.00604 0.01318 0.05756 -808.14787 1314.41236 -344.87702 0.01059 0.00000 0.00000 0.00000 - C 2.56459 2.59536 4.41762 0.01476 0.06888 0.00749 1325.16302 184.37914 672.01059 -0.00434 0.00000 0.00000 0.00000 - C 1.88858 1.72068 0.04913 -0.03053 0.05913 -0.00612 645.70675 -289.48455 772.20309 -0.00332 0.00000 0.00000 0.00000 - C 2.72510 2.62344 0.90193 0.04818 -0.00160 0.03104 -1219.84641 121.17133 -373.35500 0.00622 0.00000 0.00000 0.00000 - C 1.82289 3.47171 1.74263 -0.02574 0.03506 0.03952 -215.06765 -1541.33114 199.02984 -0.00032 0.00000 0.00000 0.00000 - C 2.65642 4.47043 2.66779 0.05349 -0.07561 -0.03267 -964.94089 -320.17547 1086.58748 0.00139 0.00000 0.00000 0.00000 - C 3.82111 1.75473 1.91204 -0.09728 0.00955 -0.06055 -380.89401 490.54056 -203.65108 -0.02711 0.00000 0.00000 0.00000 - C 4.55618 2.69350 2.78214 -0.01567 0.00043 -0.01697 16.16042 -745.26228 2036.83283 0.00223 0.00000 0.00000 0.00000 - C 3.54984 -0.03296 -0.01301 -0.00933 0.01007 0.04881 632.26813 575.65403 -1692.44629 0.00535 0.00000 0.00000 0.00000 - C 4.55634 0.83783 0.89275 -0.04347 -0.01088 -0.01904 907.73509 -979.85151 277.48198 0.00486 0.00000 0.00000 0.00000 -16 -time= 713.000 (fs) Energy= -92.26527 (Hartree) Temperature= 889.335 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14876 3.60506 3.52866 0.04929 0.00430 0.00446 -546.86001 195.99917 -684.10985 -0.00276 0.00000 0.00000 0.00000 - C 0.88171 4.52296 4.37946 -0.05623 -0.04988 0.04545 519.20623 -91.67558 -48.21454 -0.00086 0.00000 0.00000 0.00000 - C -0.02458 1.81147 1.76258 -0.03061 -0.00892 -0.01240 839.11078 466.76462 -458.84585 0.00446 0.00000 0.00000 0.00000 - C 0.78890 2.68730 2.66434 0.01252 0.01515 -0.02893 1134.30707 -547.42027 -775.11722 0.00149 0.00000 0.00000 0.00000 - C 1.63537 0.05918 1.76743 0.09516 -0.02211 -0.00577 -737.20349 1447.85062 -403.53285 -0.00171 0.00000 0.00000 0.00000 - C 2.62418 1.00460 2.63992 0.01453 -0.05138 -0.03051 -735.56203 -731.40598 -265.71265 0.00417 0.00000 0.00000 0.00000 - C 1.69904 1.79580 3.47716 0.02526 -0.00519 0.06435 -783.12227 1369.16192 -106.61669 0.00998 0.00000 0.00000 0.00000 - C 2.57845 2.60006 4.42466 0.00298 0.07502 -0.00507 1386.22463 469.39533 703.26563 -0.00338 0.00000 0.00000 0.00000 - C 1.89377 1.72024 0.05660 -0.03853 0.05313 -0.00524 519.51359 -44.75588 747.19297 -0.00136 0.00000 0.00000 0.00000 - C 2.71489 2.62458 0.89948 0.05994 -0.00060 0.03098 -1020.61172 114.81851 -244.74966 0.00827 0.00000 0.00000 0.00000 - C 1.81967 3.45775 1.74625 -0.02473 0.04175 0.03990 -321.44407 -1396.15040 362.70679 -0.00203 0.00000 0.00000 0.00000 - C 2.64899 4.46410 2.67731 0.06336 -0.06797 -0.04685 -743.72070 -632.53411 951.80489 -0.00282 0.00000 0.00000 0.00000 - C 3.81327 1.76003 1.90750 -0.09110 -0.00019 -0.05336 -783.07351 530.27479 -453.70037 -0.02883 0.00000 0.00000 0.00000 - C 4.55570 2.68607 2.80181 -0.01754 0.00963 -0.04343 -48.58908 -743.24326 1966.94856 -0.00041 0.00000 0.00000 0.00000 - C 3.55578 -0.02679 -0.02791 -0.01099 0.00177 0.07071 593.75756 617.51426 -1490.37776 0.01168 0.00000 0.00000 0.00000 - C 4.56362 0.82758 0.89474 -0.05383 0.00468 -0.02525 728.06702 -1024.59374 199.05858 0.00410 0.00000 0.00000 0.00000 -16 -time= 714.000 (fs) Energy= -92.26033 (Hartree) Temperature= 819.575 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15219 3.60720 3.52201 0.05213 -0.00129 0.00602 -342.93935 213.99335 -665.43915 -0.00597 0.00000 0.00000 0.00000 - C 0.88458 4.51999 4.38086 -0.05924 -0.04093 0.03962 286.87103 -297.69421 139.94774 0.00082 0.00000 0.00000 0.00000 - C -0.01745 1.81578 1.75748 -0.03202 -0.01841 -0.00726 712.68401 430.07889 -509.87931 0.00362 0.00000 0.00000 0.00000 - C 0.80076 2.68245 2.65540 -0.00170 0.01985 -0.02282 1186.19007 -484.56078 -894.49886 0.00420 0.00000 0.00000 0.00000 - C 1.63193 0.07274 1.76316 0.10068 -0.04008 0.00970 -343.61318 1356.63948 -427.11880 -0.00456 0.00000 0.00000 0.00000 - C 2.61742 0.99516 2.63601 0.01077 -0.03122 -0.02974 -675.35813 -943.62865 -391.60752 0.00711 0.00000 0.00000 0.00000 - C 1.69225 1.80928 3.47876 0.04330 -0.02333 0.06710 -678.56373 1347.92089 159.69697 0.00906 0.00000 0.00000 0.00000 - C 2.59244 2.60785 4.43148 -0.00851 0.07881 -0.01622 1398.67760 779.78496 682.54507 -0.00233 0.00000 0.00000 0.00000 - C 1.89738 1.72199 0.06386 -0.04465 0.04280 -0.00605 360.34582 175.11214 725.77785 0.00064 0.00000 0.00000 0.00000 - C 2.70717 2.62571 0.89832 0.06855 0.00092 0.03084 -772.64148 112.55606 -116.40481 0.00969 0.00000 0.00000 0.00000 - C 1.81544 3.44552 1.75153 -0.02121 0.04682 0.03769 -423.54788 -1223.32006 527.93003 -0.00324 0.00000 0.00000 0.00000 - C 2.64417 4.45497 2.68489 0.06768 -0.05623 -0.05656 -481.61361 -913.35176 758.35233 -0.00700 0.00000 0.00000 0.00000 - C 3.80168 1.76533 1.90076 -0.08340 -0.00935 -0.04577 -1159.59866 529.69020 -674.08765 -0.03004 0.00000 0.00000 0.00000 - C 4.55449 2.67904 2.81969 -0.02001 0.01696 -0.06777 -120.96959 -703.20953 1787.62211 -0.00239 0.00000 0.00000 0.00000 - C 3.56126 -0.02054 -0.03989 -0.01095 -0.00643 0.08913 548.44803 625.03214 -1197.75773 0.01737 0.00000 0.00000 0.00000 - C 4.56868 0.81753 0.89569 -0.06223 0.02022 -0.02889 505.62907 -1005.04311 94.92175 0.00303 0.00000 0.00000 0.00000 -16 -time= 715.000 (fs) Energy= -92.25722 (Hartree) Temperature= 764.081 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15347 3.60929 3.51560 0.05416 -0.00685 0.00758 -127.19438 208.88392 -640.27833 -0.00918 0.00000 0.00000 0.00000 - C 0.88500 4.51532 4.38390 -0.05923 -0.03031 0.03218 42.14721 -466.70377 304.00043 0.00288 0.00000 0.00000 0.00000 - C -0.01164 1.81932 1.75209 -0.03216 -0.02721 -0.00295 580.51862 354.17605 -539.64833 0.00277 0.00000 0.00000 0.00000 - C 0.81255 2.67843 2.64551 -0.01556 0.02254 -0.01459 1179.38574 -402.23845 -988.61251 0.00668 0.00000 0.00000 0.00000 - C 1.63266 0.08466 1.75930 0.10291 -0.05582 0.02334 72.84833 1191.15593 -386.74899 -0.00694 0.00000 0.00000 0.00000 - C 2.61112 0.98444 2.63086 0.00768 -0.01076 -0.02674 -630.59913 -1072.46815 -514.29774 0.00985 0.00000 0.00000 0.00000 - C 1.68726 1.82180 3.48313 0.05817 -0.03927 0.06553 -499.30766 1251.69483 437.37647 0.00776 0.00000 0.00000 0.00000 - C 2.60607 2.61891 4.43764 -0.01877 0.07973 -0.02503 1363.68688 1105.87750 615.71692 -0.00116 0.00000 0.00000 0.00000 - C 1.89913 1.72551 0.07087 -0.04848 0.02949 -0.00871 175.94516 352.30460 700.99931 0.00229 0.00000 0.00000 0.00000 - C 2.70228 2.62688 0.89843 0.07337 0.00258 0.03066 -489.01886 116.58249 11.35829 0.01060 0.00000 0.00000 0.00000 - C 1.81033 3.43522 1.75837 -0.01499 0.05086 0.03247 -511.03003 -1029.52417 684.02300 -0.00405 0.00000 0.00000 0.00000 - C 2.64215 4.44351 2.69014 0.06670 -0.04123 -0.06135 -201.59258 -1145.62267 524.76504 -0.01091 0.00000 0.00000 0.00000 - C 3.78664 1.77024 1.89213 -0.07448 -0.01759 -0.03822 -1504.21300 491.27332 -863.06126 -0.03026 0.00000 0.00000 0.00000 - C 4.55245 2.67271 2.83476 -0.02257 0.02237 -0.08842 -203.50218 -632.86545 1507.68423 -0.00396 0.00000 0.00000 0.00000 - C 3.56629 -0.01455 -0.04818 -0.00947 -0.01409 0.10276 503.36954 598.70001 -829.00982 0.02202 0.00000 0.00000 0.00000 - C 4.57116 0.80832 0.89545 -0.06786 0.03458 -0.02949 248.55635 -921.22599 -24.26672 0.00160 0.00000 0.00000 0.00000 -16 -time= 716.000 (fs) Energy= -92.25729 (Hartree) Temperature= 742.221 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15250 3.61110 3.50952 0.05505 -0.01185 0.00880 96.89661 180.81612 -608.69396 -0.01225 0.00000 0.00000 0.00000 - C 0.88298 4.50940 4.38827 -0.05618 -0.01936 0.02405 -202.60312 -591.77340 437.30986 0.00514 0.00000 0.00000 0.00000 - C -0.00717 1.82174 1.74657 -0.03170 -0.03448 0.00044 447.69457 241.91529 -551.58239 0.00215 0.00000 0.00000 0.00000 - C 0.82371 2.67534 2.63502 -0.02815 0.02257 -0.00375 1115.18921 -308.81014 -1048.68923 0.00882 0.00000 0.00000 0.00000 - C 1.63765 0.09426 1.75640 0.10097 -0.06864 0.03383 498.48157 960.62607 -290.01229 -0.00858 0.00000 0.00000 0.00000 - C 2.60513 0.97327 2.62462 0.00628 0.00868 -0.02129 -598.68724 -1116.68852 -624.61476 0.01219 0.00000 0.00000 0.00000 - C 1.68467 1.83269 3.49021 0.06822 -0.05133 0.05965 -258.66668 1089.57363 708.55744 0.00617 0.00000 0.00000 0.00000 - C 2.61893 2.63327 4.44276 -0.02697 0.07712 -0.03077 1286.24268 1435.79805 512.46193 -0.00005 0.00000 0.00000 0.00000 - C 1.89889 1.73026 0.07752 -0.04979 0.01476 -0.01296 -24.33513 474.46757 665.25814 0.00338 0.00000 0.00000 0.00000 - C 2.70042 2.62815 0.89981 0.07379 0.00412 0.03010 -185.52164 127.51031 138.38519 0.01099 0.00000 0.00000 0.00000 - C 1.80460 3.42703 1.76656 -0.00640 0.05423 0.02388 -572.86040 -818.98704 818.52875 -0.00458 0.00000 0.00000 0.00000 - C 2.64290 4.43035 2.69286 0.06126 -0.02414 -0.06134 74.33356 -1315.82344 271.35029 -0.01422 0.00000 0.00000 0.00000 - C 3.76852 1.77443 1.88192 -0.06463 -0.02462 -0.03089 -1811.99522 418.79837 -1020.81561 -0.02918 0.00000 0.00000 0.00000 - C 4.54949 2.66731 2.84619 -0.02455 0.02582 -0.10426 -296.66326 -540.11200 1142.37888 -0.00534 0.00000 0.00000 0.00000 - C 3.57094 -0.00914 -0.05222 -0.00706 -0.02066 0.11050 464.35715 540.68390 -403.88153 0.02550 0.00000 0.00000 0.00000 - C 4.57084 0.80054 0.89399 -0.07026 0.04682 -0.02689 -31.86268 -777.99477 -145.94070 -0.00015 0.00000 0.00000 0.00000 -16 -time= 717.000 (fs) Energy= -92.26135 (Hartree) Temperature= 768.893 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14925 3.61242 3.50380 0.05472 -0.01598 0.00943 324.54070 132.06612 -572.08236 -0.01491 0.00000 0.00000 0.00000 - C 0.87863 4.50269 4.39364 -0.04998 -0.00942 0.01616 -434.85656 -671.56916 536.96786 0.00734 0.00000 0.00000 0.00000 - C -0.00400 1.82273 1.74107 -0.03126 -0.03949 0.00307 316.63686 99.60513 -549.54338 0.00198 0.00000 0.00000 0.00000 - C 0.83369 2.67319 2.62438 -0.03863 0.01960 0.00962 998.84084 -215.25861 -1063.97725 0.01042 0.00000 0.00000 0.00000 - C 1.64681 0.10103 1.75490 0.09395 -0.07801 0.04017 915.98584 677.08264 -149.91288 -0.00923 0.00000 0.00000 0.00000 - C 2.59940 0.96246 2.61749 0.00710 0.02592 -0.01311 -572.67773 -1080.54776 -712.40617 0.01378 0.00000 0.00000 0.00000 - C 1.68491 1.84147 3.49977 0.07265 -0.05859 0.04967 23.42588 877.60535 955.41150 0.00446 0.00000 0.00000 0.00000 - C 2.63068 2.65082 4.44662 -0.03261 0.07030 -0.03310 1174.77132 1754.89994 385.48005 0.00059 0.00000 0.00000 0.00000 - C 1.89659 1.73561 0.08364 -0.04871 0.00037 -0.01808 -230.14789 535.73110 611.92443 0.00396 0.00000 0.00000 0.00000 - C 2.70162 2.62960 0.90244 0.06951 0.00519 0.02860 119.59640 144.78505 263.05495 0.01081 0.00000 0.00000 0.00000 - C 1.79861 3.42109 1.77573 0.00406 0.05727 0.01231 -599.29132 -594.51120 917.50607 -0.00467 0.00000 0.00000 0.00000 - C 2.64617 4.41620 2.69304 0.05259 -0.00626 -0.05697 327.63776 -1415.38934 17.98100 -0.01674 0.00000 0.00000 0.00000 - C 3.74773 1.77760 1.87044 -0.05405 -0.03012 -0.02407 -2079.18123 317.25252 -1148.30829 -0.02634 0.00000 0.00000 0.00000 - C 4.54550 2.66297 2.85330 -0.02539 0.02730 -0.11463 -398.14731 -433.10839 711.55410 -0.00696 0.00000 0.00000 0.00000 - C 3.57529 -0.00459 -0.05168 -0.00433 -0.02560 0.11149 435.19840 455.53252 53.22156 0.02784 0.00000 0.00000 0.00000 - C 4.56762 0.79470 0.89142 -0.06918 0.05638 -0.02110 -322.33197 -584.17590 -256.87120 -0.00231 0.00000 0.00000 0.00000 -16 -time= 718.000 (fs) Energy= -92.26924 (Hartree) Temperature= 848.611 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14375 3.61308 3.49847 0.05305 -0.01898 0.00942 550.65818 66.28544 -532.93731 -0.01716 0.00000 0.00000 0.00000 - C 0.87221 4.49558 4.39968 -0.04081 -0.00143 0.00910 -641.60496 -710.23254 603.91533 0.00927 0.00000 0.00000 0.00000 - C -0.00213 1.82210 1.73571 -0.03122 -0.04164 0.00509 187.29051 -63.35788 -536.72425 0.00233 0.00000 0.00000 0.00000 - C 0.84208 2.67185 2.61414 -0.04645 0.01387 0.02492 838.99409 -133.92917 -1024.07552 0.01148 0.00000 0.00000 0.00000 - C 1.65985 0.10458 1.75506 0.08130 -0.08346 0.04177 1304.32731 354.84465 16.30819 -0.00888 0.00000 0.00000 0.00000 - C 2.59397 0.95273 2.60983 0.01046 0.03998 -0.00233 -543.42328 -973.10070 -766.45893 0.01456 0.00000 0.00000 0.00000 - C 1.68814 1.84783 3.51138 0.07128 -0.06085 0.03617 323.68904 635.65412 1160.89924 0.00258 0.00000 0.00000 0.00000 - C 2.64108 2.67128 4.44911 -0.03516 0.05888 -0.03183 1039.84457 2045.86548 248.76158 0.00040 0.00000 0.00000 0.00000 - C 1.89227 1.74099 0.08902 -0.04560 -0.01196 -0.02338 -431.66054 537.54593 537.31277 0.00409 0.00000 0.00000 0.00000 - C 2.70569 2.63126 0.90626 0.06047 0.00559 0.02546 406.86853 166.52898 381.43031 0.01028 0.00000 0.00000 0.00000 - C 1.79278 3.41751 1.78542 0.01549 0.06000 -0.00161 -582.60908 -357.44015 968.53880 -0.00440 0.00000 0.00000 0.00000 - C 2.65162 4.40179 2.69086 0.04204 0.01116 -0.04889 544.94231 -1440.97031 -217.41833 -0.01835 0.00000 0.00000 0.00000 - C 3.72470 1.77953 1.85796 -0.04295 -0.03372 -0.01774 -2302.77853 193.01671 -1247.67335 -0.02179 0.00000 0.00000 0.00000 - C 4.54047 2.65977 2.85568 -0.02453 0.02666 -0.11914 -503.22425 -319.94701 237.76628 -0.00896 0.00000 0.00000 0.00000 - C 3.57946 -0.00109 -0.04654 -0.00189 -0.02844 0.10496 417.17684 350.00475 514.30580 0.02923 0.00000 0.00000 0.00000 - C 4.56153 0.79119 0.88798 -0.06467 0.06306 -0.01239 -608.49073 -350.76829 -343.95063 -0.00468 0.00000 0.00000 0.00000 -16 -time= 719.000 (fs) Energy= -92.27975 (Hartree) Temperature= 972.476 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13605 3.61296 3.49353 0.05008 -0.02073 0.00887 769.77774 -11.85149 -493.88650 -0.01906 0.00000 0.00000 0.00000 - C 0.86411 4.48843 4.40609 -0.02895 0.00417 0.00310 -810.56228 -715.81511 641.65157 0.01091 0.00000 0.00000 0.00000 - C -0.00155 1.81975 1.73055 -0.03159 -0.04059 0.00695 58.00964 -235.18673 -515.58418 0.00292 0.00000 0.00000 0.00000 - C 0.84855 2.67109 2.60493 -0.05115 0.00627 0.04082 646.74672 -76.24596 -920.93423 0.01214 0.00000 0.00000 0.00000 - C 1.67625 0.10468 1.75695 0.06297 -0.08468 0.03864 1640.25722 10.11230 189.11865 -0.00745 0.00000 0.00000 0.00000 - C 2.58897 0.94466 2.60207 0.01610 0.05026 0.01066 -500.36745 -807.48268 -775.99677 0.01448 0.00000 0.00000 0.00000 - C 1.69433 1.85167 3.52448 0.06474 -0.05847 0.02030 618.20290 384.38714 1310.54683 0.00045 0.00000 0.00000 0.00000 - C 2.65002 2.69417 4.45028 -0.03478 0.04266 -0.02721 894.26005 2289.64996 117.27084 -0.00054 0.00000 0.00000 0.00000 - C 1.88607 1.74587 0.09342 -0.04085 -0.02127 -0.02827 -620.39306 488.41200 440.76157 0.00366 0.00000 0.00000 0.00000 - C 2.71225 2.63316 0.91113 0.04699 0.00546 0.02007 656.67970 189.98676 486.81357 0.00958 0.00000 0.00000 0.00000 - C 1.78759 3.41642 1.79504 0.02663 0.06213 -0.01649 -518.79001 -109.02821 961.98414 -0.00391 0.00000 0.00000 0.00000 - C 2.65881 4.38784 2.68667 0.03067 0.02719 -0.03782 718.53971 -1394.49321 -419.45516 -0.01905 0.00000 0.00000 0.00000 - C 3.69989 1.78007 1.84475 -0.03106 -0.03529 -0.01172 -2480.55190 53.94717 -1320.91925 -0.01615 0.00000 0.00000 0.00000 - C 4.53442 2.65768 2.85313 -0.02172 0.02390 -0.11774 -604.85120 -209.39817 -254.69694 -0.01091 0.00000 0.00000 0.00000 - C 3.58355 0.00124 -0.03706 -0.00014 -0.02884 0.09077 409.13871 232.73467 948.38583 0.02962 0.00000 0.00000 0.00000 - C 4.55277 0.79029 0.88403 -0.05708 0.06676 -0.00131 -876.09649 -89.72844 -395.05997 -0.00669 0.00000 0.00000 0.00000 -16 -time= 720.000 (fs) Energy= -92.29087 (Hartree) Temperature= 1118.635 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12628 3.61199 3.48896 0.04585 -0.02131 0.00823 976.60296 -97.27644 -457.11807 -0.02040 0.00000 0.00000 0.00000 - C 0.85480 4.48144 4.41264 -0.01495 0.00738 -0.00214 -930.48549 -698.28160 654.54670 0.01202 0.00000 0.00000 0.00000 - C -0.00228 1.81572 1.72568 -0.03213 -0.03639 0.00905 -72.83682 -402.71718 -486.76308 0.00358 0.00000 0.00000 0.00000 - C 0.85290 2.67059 2.59741 -0.05231 -0.00216 0.05549 435.03291 -50.04138 -752.06460 0.01254 0.00000 0.00000 0.00000 - C 1.69526 0.10128 1.76044 0.03961 -0.08143 0.03163 1900.39520 -339.71771 348.98040 -0.00477 0.00000 0.00000 0.00000 - C 2.58463 0.93866 2.59475 0.02340 0.05628 0.02503 -434.04091 -599.40846 -731.82113 0.01335 0.00000 0.00000 0.00000 - C 1.70318 1.85310 3.53843 0.05405 -0.05224 0.00340 885.65685 142.91978 1394.57866 -0.00180 0.00000 0.00000 0.00000 - C 2.65753 2.71884 4.45033 -0.03195 0.02167 -0.01983 750.24158 2466.29821 4.87419 -0.00227 0.00000 0.00000 0.00000 - C 1.87817 1.74988 0.09666 -0.03486 -0.02700 -0.03242 -789.51230 400.76067 323.98779 0.00280 0.00000 0.00000 0.00000 - C 2.72076 2.63529 0.91683 0.02971 0.00504 0.01210 850.75375 212.82860 569.88103 0.00890 0.00000 0.00000 0.00000 - C 1.78350 3.41790 1.80398 0.03607 0.06313 -0.03073 -408.92413 148.12160 893.91567 -0.00316 0.00000 0.00000 0.00000 - C 2.66726 4.37503 2.68091 0.01933 0.04101 -0.02456 845.13732 -1281.81699 -575.73835 -0.01916 0.00000 0.00000 0.00000 - C 3.67380 1.77916 1.83106 -0.01800 -0.03478 -0.00566 -2609.19709 -91.69232 -1369.28690 -0.00999 0.00000 0.00000 0.00000 - C 4.52747 2.65658 2.84572 -0.01710 0.01907 -0.11058 -694.86755 -110.32647 -741.38066 -0.01264 0.00000 0.00000 0.00000 - C 3.58764 0.00238 -0.02382 0.00087 -0.02664 0.06936 408.34401 113.78025 1323.79025 0.02909 0.00000 0.00000 0.00000 - C 4.54165 0.79216 0.88003 -0.04688 0.06768 0.01129 -1112.30030 186.56944 -400.38190 -0.00808 0.00000 0.00000 0.00000 -16 -time= 721.000 (fs) Energy= -92.30022 (Hartree) Temperature= 1257.240 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11462 3.61014 3.48473 0.04049 -0.02085 0.00787 1165.98786 -185.19194 -423.01390 -0.02091 0.00000 0.00000 0.00000 - C 0.84488 4.47477 4.41910 0.00038 0.00852 -0.00710 -992.49941 -667.58706 645.77482 0.01234 0.00000 0.00000 0.00000 - C -0.00433 1.81019 1.72119 -0.03246 -0.02950 0.01177 -205.85659 -552.98573 -449.25850 0.00430 0.00000 0.00000 0.00000 - C 0.85509 2.67000 2.59219 -0.04947 -0.01004 0.06706 218.57888 -58.78533 -522.53799 0.01270 0.00000 0.00000 0.00000 - C 1.71590 0.09452 1.76524 0.01256 -0.07366 0.02215 2063.99090 -676.21868 479.83346 -0.00116 0.00000 0.00000 0.00000 - C 2.58125 0.93500 2.58847 0.03126 0.05775 0.03946 -337.48505 -366.55610 -628.23300 0.01148 0.00000 0.00000 0.00000 - C 1.71427 1.85237 3.55252 0.04044 -0.04308 -0.01310 1108.94811 -72.90081 1408.71031 -0.00413 0.00000 0.00000 0.00000 - C 2.66371 2.74440 4.44956 -0.02762 -0.00323 -0.01056 617.96242 2556.05521 -77.03237 -0.00472 0.00000 0.00000 0.00000 - C 1.86884 1.75277 0.09856 -0.02804 -0.02938 -0.03570 -933.81900 289.28790 190.02967 0.00163 0.00000 0.00000 0.00000 - C 2.73049 2.63763 0.92303 0.00957 0.00479 0.00153 973.39256 233.84031 620.02116 0.00835 0.00000 0.00000 0.00000 - C 1.78090 3.42200 1.81165 0.04247 0.06225 -0.04252 -259.96604 409.32663 766.95706 -0.00204 0.00000 0.00000 0.00000 - C 2.67651 4.36391 2.67414 0.00849 0.05215 -0.01008 924.88374 -1112.06717 -677.17497 -0.01908 0.00000 0.00000 0.00000 - C 3.64696 1.77680 1.81713 -0.00318 -0.03221 0.00091 -2683.80979 -235.31753 -1392.61434 -0.00417 0.00000 0.00000 0.00000 - C 4.51982 2.65626 2.83373 -0.01103 0.01232 -0.09816 -765.76186 -31.30470 -1198.47639 -0.01393 0.00000 0.00000 0.00000 - C 3.59175 0.00242 -0.00771 0.00143 -0.02186 0.04187 411.76167 3.82568 1610.64010 0.02800 0.00000 0.00000 0.00000 - C 4.52859 0.79683 0.87649 -0.03466 0.06594 0.02439 -1306.30839 466.57930 -353.62512 -0.00865 0.00000 0.00000 0.00000 -16 -time= 722.000 (fs) Energy= -92.30579 (Hartree) Temperature= 1358.288 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10129 3.60742 3.48082 0.03404 -0.01959 0.00827 1333.22775 -271.37460 -390.41853 -0.02057 0.00000 0.00000 0.00000 - C 0.83497 4.46844 4.42526 0.01595 0.00811 -0.01215 -991.07518 -632.35197 616.47163 0.01224 0.00000 0.00000 0.00000 - C -0.00774 1.80344 1.71719 -0.03210 -0.02051 0.01531 -340.24615 -674.92010 -400.54583 0.00456 0.00000 0.00000 0.00000 - C 0.85523 2.66900 2.58974 -0.04251 -0.01646 0.07387 13.86967 -100.29035 -245.21833 0.01263 0.00000 0.00000 0.00000 - C 1.73705 0.08471 1.77095 -0.01583 -0.06144 0.01222 2115.75444 -980.76301 571.47518 0.00245 0.00000 0.00000 0.00000 - C 2.57917 0.93372 2.58382 0.03838 0.05442 0.05243 -208.40579 -127.77565 -465.01323 0.00925 0.00000 0.00000 0.00000 - C 1.72703 1.84986 3.56606 0.02510 -0.03208 -0.02780 1275.97383 -250.97020 1354.60472 -0.00669 0.00000 0.00000 0.00000 - C 2.66874 2.76982 4.44835 -0.02278 -0.03084 -0.00060 503.58647 2542.71815 -120.62146 -0.00719 0.00000 0.00000 0.00000 - C 1.85834 1.75445 0.09899 -0.02070 -0.02899 -0.03811 -1049.90712 167.83291 42.46790 0.00050 0.00000 0.00000 0.00000 - C 2.74062 2.64017 0.92929 -0.01211 0.00517 -0.01130 1012.81516 253.67029 626.40188 0.00798 0.00000 0.00000 0.00000 - C 1.78006 3.42866 1.81756 0.04478 0.05901 -0.05047 -84.52980 666.71572 591.19327 -0.00052 0.00000 0.00000 0.00000 - C 2.68611 4.35494 2.66695 -0.00160 0.06033 0.00469 959.83542 -896.42239 -718.81635 -0.01870 0.00000 0.00000 0.00000 - C 3.61999 1.77312 1.80324 0.01312 -0.02762 0.00823 -2697.11292 -368.44769 -1388.79978 0.00065 0.00000 0.00000 0.00000 - C 4.51170 2.65646 2.81769 -0.00416 0.00402 -0.08129 -811.54007 19.64427 -1604.25068 -0.01484 0.00000 0.00000 0.00000 - C 3.59593 0.00155 0.01012 0.00185 -0.01482 0.01021 417.51767 -86.52287 1783.80706 0.02640 0.00000 0.00000 0.00000 - C 4.51409 0.80422 0.87396 -0.02099 0.06184 0.03669 -1449.76337 739.25750 -252.73747 -0.00815 0.00000 0.00000 0.00000 -16 -time= 723.000 (fs) Energy= -92.30647 (Hartree) Temperature= 1400.396 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08655 3.60390 3.47726 0.02653 -0.01761 0.00982 1473.84901 -352.49975 -356.27240 -0.01948 0.00000 0.00000 0.00000 - C 0.82572 4.46245 4.43092 0.03063 0.00675 -0.01734 -925.24352 -598.96210 566.20253 0.01169 0.00000 0.00000 0.00000 - C -0.01247 1.79584 1.71381 -0.03065 -0.01031 0.01962 -473.05757 -759.87829 -337.29796 0.00436 0.00000 0.00000 0.00000 - C 0.85361 2.66731 2.59034 -0.03162 -0.02078 0.07509 -162.01366 -168.48265 60.15997 0.01239 0.00000 0.00000 0.00000 - C 1.75756 0.07237 1.77717 -0.04300 -0.04521 0.00369 2050.18978 -1234.92770 621.93317 0.00556 0.00000 0.00000 0.00000 - C 2.57867 0.93469 2.58133 0.04356 0.04631 0.06250 -49.84682 97.09858 -248.30128 0.00722 0.00000 0.00000 0.00000 - C 1.74083 1.84602 3.57846 0.00920 -0.02032 -0.03968 1379.65349 -383.76064 1239.59587 -0.00970 0.00000 0.00000 0.00000 - C 2.67283 2.79398 4.44712 -0.01819 -0.05963 0.00871 409.30140 2415.06605 -123.17181 -0.00914 0.00000 0.00000 0.00000 - C 1.84698 1.75493 0.09784 -0.01312 -0.02665 -0.03968 -1135.60961 47.82354 -115.14536 -0.00058 0.00000 0.00000 0.00000 - C 2.75025 2.64292 0.93509 -0.03392 0.00638 -0.02556 962.62046 274.91288 579.64637 0.00783 0.00000 0.00000 0.00000 - C 1.78106 3.43777 1.82138 0.04261 0.05320 -0.05390 100.48650 910.55314 382.46644 0.00115 0.00000 0.00000 0.00000 - C 2.69564 4.34847 2.65996 -0.01082 0.06561 0.01870 953.09742 -647.11707 -699.46044 -0.01778 0.00000 0.00000 0.00000 - C 3.59356 1.76829 1.78970 0.03016 -0.02098 0.01623 -2642.97344 -482.78797 -1354.81183 0.00395 0.00000 0.00000 0.00000 - C 4.50341 2.65682 2.79829 0.00288 -0.00530 -0.06124 -828.85501 36.10377 -1940.39811 -0.01526 0.00000 0.00000 0.00000 - C 3.60018 0.00007 0.02838 0.00253 -0.00611 -0.02300 425.04692 -147.94559 1825.96413 0.02425 0.00000 0.00000 0.00000 - C 4.49872 0.81417 0.87295 -0.00652 0.05550 0.04690 -1536.64537 994.80381 -101.10929 -0.00644 0.00000 0.00000 0.00000 -16 -time= 724.000 (fs) Energy= -92.30240 (Hartree) Temperature= 1376.809 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07072 3.59964 3.47410 0.01808 -0.01489 0.01261 1583.48897 -425.52805 -315.87869 -0.01770 0.00000 0.00000 0.00000 - C 0.81773 4.45674 4.43587 0.04330 0.00487 -0.02230 -798.67684 -571.26768 494.29020 0.01051 0.00000 0.00000 0.00000 - C -0.01847 1.78781 1.71125 -0.02780 0.00040 0.02431 -599.86493 -802.71277 -256.41696 0.00388 0.00000 0.00000 0.00000 - C 0.85068 2.66477 2.59404 -0.01758 -0.02294 0.07062 -292.80739 -254.61578 370.42159 0.01202 0.00000 0.00000 0.00000 - C 1.77628 0.05814 1.78354 -0.06658 -0.02585 -0.00218 1872.33381 -1422.08287 636.98088 0.00773 0.00000 0.00000 0.00000 - C 2.57997 0.93758 2.58143 0.04589 0.03369 0.06868 130.19821 288.35114 9.88554 0.00567 0.00000 0.00000 0.00000 - C 1.75500 1.84134 3.58921 -0.00636 -0.00852 -0.04805 1417.60677 -468.01381 1075.31584 -0.01287 0.00000 0.00000 0.00000 - C 2.67617 2.81566 4.44624 -0.01419 -0.08752 0.01633 334.03854 2168.28996 -87.39046 -0.01009 0.00000 0.00000 0.00000 - C 1.83508 1.75430 0.09504 -0.00556 -0.02299 -0.04043 -1189.93571 -62.57128 -279.43733 -0.00164 0.00000 0.00000 0.00000 - C 2.75847 2.64593 0.93982 -0.05424 0.00831 -0.04022 822.32512 301.07304 473.74164 0.00780 0.00000 0.00000 0.00000 - C 1.78383 3.44907 1.82298 0.03641 0.04512 -0.05273 276.59786 1130.30121 159.39506 0.00271 0.00000 0.00000 0.00000 - C 2.70472 4.34471 2.65373 -0.01908 0.06803 0.03112 908.27827 -376.05952 -622.38314 -0.01628 0.00000 0.00000 0.00000 - C 3.56838 1.76259 1.77682 0.04662 -0.01256 0.02406 -2518.33960 -569.74235 -1287.94817 0.00583 0.00000 0.00000 0.00000 - C 4.49524 2.65696 2.77635 0.00939 -0.01505 -0.03956 -817.03009 13.95793 -2193.80490 -0.01538 0.00000 0.00000 0.00000 - C 3.60453 -0.00166 0.04569 0.00368 0.00353 -0.05475 435.45162 -173.42087 1730.65279 0.02178 0.00000 0.00000 0.00000 - C 4.48309 0.82641 0.87388 0.00811 0.04716 0.05374 -1563.66459 1224.04170 92.57610 -0.00396 0.00000 0.00000 0.00000 -16 -time= 725.000 (fs) Energy= -92.29496 (Hartree) Temperature= 1297.964 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05413 3.59477 3.47146 0.00883 -0.01161 0.01666 1658.21240 -487.28086 -264.07397 -0.01520 0.00000 0.00000 0.00000 - C 0.81153 4.45123 4.43989 0.05323 0.00288 -0.02640 -619.65744 -551.31999 401.77737 0.00881 0.00000 0.00000 0.00000 - C -0.02561 1.77980 1.70969 -0.02337 0.01066 0.02893 -714.84169 -801.27655 -156.23743 0.00304 0.00000 0.00000 0.00000 - C 0.84702 2.66127 2.60066 -0.00158 -0.02333 0.06103 -365.51645 -349.66844 662.07234 0.01164 0.00000 0.00000 0.00000 - C 1.79225 0.04285 1.78982 -0.08495 -0.00453 -0.00527 1597.02157 -1529.17048 627.64910 0.00895 0.00000 0.00000 0.00000 - C 2.58317 0.94185 2.58437 0.04516 0.01724 0.07059 319.88962 427.43686 293.50885 0.00430 0.00000 0.00000 0.00000 - C 1.76892 1.83631 3.59797 -0.02081 0.00273 -0.05254 1391.30134 -503.46454 876.33133 -0.01578 0.00000 0.00000 0.00000 - C 2.67893 2.83372 4.44604 -0.01081 -0.11231 0.02139 275.34056 1806.24088 -20.19444 -0.01010 0.00000 0.00000 0.00000 - C 1.82295 1.75273 0.09057 0.00177 -0.01864 -0.04043 -1212.92506 -157.81667 -446.89766 -0.00224 0.00000 0.00000 0.00000 - C 2.76445 2.64928 0.94290 -0.07164 0.01046 -0.05387 598.02853 335.20676 307.14705 0.00768 0.00000 0.00000 0.00000 - C 1.78810 3.46224 1.82239 0.02714 0.03548 -0.04753 427.12372 1316.65523 -58.92203 0.00385 0.00000 0.00000 0.00000 - C 2.71301 4.34376 2.64879 -0.02637 0.06785 0.04122 829.37012 -94.98092 -494.04802 -0.01415 0.00000 0.00000 0.00000 - C 3.54512 1.75638 1.76493 0.06114 -0.00222 0.03110 -2325.62837 -621.87925 -1188.79881 0.00695 0.00000 0.00000 0.00000 - C 4.48746 2.65648 2.75277 0.01465 -0.02445 -0.01776 -778.21422 -48.47589 -2357.70117 -0.01588 0.00000 0.00000 0.00000 - C 3.60904 -0.00325 0.06073 0.00506 0.01322 -0.08206 450.65313 -159.02160 1503.95399 0.01938 0.00000 0.00000 0.00000 - C 4.46779 0.84059 0.87702 0.02233 0.03678 0.05620 -1530.15778 1418.81545 314.43350 -0.00124 0.00000 0.00000 0.00000 -16 -time= 726.000 (fs) Energy= -92.28632 (Hartree) Temperature= 1188.150 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03719 3.58942 3.46951 -0.00102 -0.00780 0.02185 1694.79189 -535.32721 -195.49710 -0.01220 0.00000 0.00000 0.00000 - C 0.80754 4.44583 4.44281 0.05994 0.00115 -0.02891 -399.51044 -539.45020 292.29033 0.00687 0.00000 0.00000 0.00000 - C -0.03373 1.77223 1.70932 -0.01724 0.01979 0.03272 -811.39195 -757.23824 -36.95747 0.00177 0.00000 0.00000 0.00000 - C 0.84330 2.65681 2.60980 0.01495 -0.02226 0.04740 -372.00491 -446.18419 914.09067 0.01130 0.00000 0.00000 0.00000 - C 1.80471 0.02737 1.79587 -0.09742 0.01709 -0.00634 1245.85853 -1547.96008 605.52259 0.00926 0.00000 0.00000 0.00000 - C 2.58824 0.94684 2.59022 0.04176 -0.00164 0.06855 506.64330 498.67026 585.03078 0.00295 0.00000 0.00000 0.00000 - C 1.78197 1.83139 3.60456 -0.03370 0.01314 -0.05323 1305.30126 -492.24617 658.77487 -0.01779 0.00000 0.00000 0.00000 - C 2.68123 2.84714 4.44672 -0.00780 -0.13201 0.02352 230.69130 1341.82052 67.91327 -0.00958 0.00000 0.00000 0.00000 - C 1.81090 1.75038 0.08443 0.00867 -0.01394 -0.03974 -1205.54851 -234.92928 -614.38817 -0.00246 0.00000 0.00000 0.00000 - C 2.76747 2.65306 0.94374 -0.08489 0.01207 -0.06535 301.88463 378.39543 84.09307 0.00766 0.00000 0.00000 0.00000 - C 1.79349 3.47687 1.81983 0.01614 0.02513 -0.03929 539.38385 1463.28589 -255.77164 0.00437 0.00000 0.00000 0.00000 - C 2.72022 4.34561 2.64555 -0.03268 0.06520 0.04852 720.41528 185.48508 -323.94989 -0.01135 0.00000 0.00000 0.00000 - C 3.52439 1.75006 1.75432 0.07258 0.00998 0.03692 -2072.78588 -631.12261 -1060.53479 0.00728 0.00000 0.00000 0.00000 - C 4.48029 2.65498 2.72846 0.01826 -0.03258 0.00280 -717.56918 -149.62836 -2431.45885 -0.01645 0.00000 0.00000 0.00000 - C 3.61376 -0.00430 0.07237 0.00621 0.02190 -0.10245 471.63337 -104.40529 1164.37106 0.01729 0.00000 0.00000 0.00000 - C 4.45341 0.85630 0.88249 0.03573 0.02453 0.05383 -1437.79254 1570.83445 546.47128 0.00109 0.00000 0.00000 0.00000 -16 -time= 727.000 (fs) Energy= -92.27894 (Hartree) Temperature= 1078.832 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02028 3.58374 3.46845 -0.01118 -0.00361 0.02795 1690.72673 -567.50772 -105.37310 -0.00894 0.00000 0.00000 0.00000 - C 0.80602 4.44049 4.44453 0.06338 -0.00004 -0.02921 -151.56151 -534.61477 172.55745 0.00497 0.00000 0.00000 0.00000 - C -0.04255 1.76548 1.71030 -0.00938 0.02704 0.03524 -882.53574 -675.33543 98.13394 0.00016 0.00000 0.00000 0.00000 - C 0.84020 2.65143 2.62090 0.03056 -0.02014 0.03107 -310.07651 -538.16558 1109.86184 0.01096 0.00000 0.00000 0.00000 - C 1.81314 0.01260 1.80167 -0.10350 0.03713 -0.00678 843.19420 -1477.25133 579.08242 0.00870 0.00000 0.00000 0.00000 - C 2.59503 0.95176 2.59890 0.03648 -0.02103 0.06331 679.42348 491.94654 868.25657 0.00153 0.00000 0.00000 0.00000 - C 1.79363 1.82701 3.60895 -0.04474 0.02241 -0.05053 1166.11761 -437.85255 438.47722 -0.01849 0.00000 0.00000 0.00000 - C 2.68322 2.85510 4.44837 -0.00484 -0.14505 0.02285 198.58486 796.07611 164.96589 -0.00889 0.00000 0.00000 0.00000 - C 1.79920 1.74745 0.07664 0.01499 -0.00908 -0.03852 -1169.55746 -292.50311 -778.91107 -0.00231 0.00000 0.00000 0.00000 - C 2.76698 2.65735 0.94187 -0.09320 0.01244 -0.07356 -48.97104 428.37253 -186.31449 0.00742 0.00000 0.00000 0.00000 - C 1.79956 3.49254 1.81565 0.00473 0.01481 -0.02911 606.24034 1567.24480 -418.40646 0.00420 0.00000 0.00000 0.00000 - C 2.72607 4.35017 2.64432 -0.03806 0.06038 0.05290 585.42037 455.12905 -123.55270 -0.00791 0.00000 0.00000 0.00000 - C 3.50667 1.74417 1.74524 0.07968 0.02363 0.04128 -1772.57934 -589.77596 -908.10204 0.00708 0.00000 0.00000 0.00000 - C 4.47387 2.65214 2.70426 0.01980 -0.03848 0.02105 -641.94526 -284.26266 -2420.07859 -0.01671 0.00000 0.00000 0.00000 - C 3.61873 -0.00444 0.07978 0.00638 0.02858 -0.11432 497.44693 -13.80322 740.58411 0.01569 0.00000 0.00000 0.00000 - C 4.44051 0.87303 0.89018 0.04806 0.01080 0.04680 -1289.92766 1672.30330 768.81902 0.00253 0.00000 0.00000 0.00000 -16 -time= 728.000 (fs) Energy= -92.27497 (Hartree) Temperature= 1001.171 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00383 3.57792 3.46855 -0.02108 0.00049 0.03428 1644.72773 -582.38556 10.08143 -0.00571 0.00000 0.00000 0.00000 - C 0.80713 4.43514 4.44505 0.06373 -0.00059 -0.02693 110.68430 -534.71427 51.66267 0.00310 0.00000 0.00000 0.00000 - C -0.05176 1.75984 1.71273 0.00006 0.03199 0.03613 -921.10794 -563.47946 243.71600 -0.00149 0.00000 0.00000 0.00000 - C 0.83837 2.64521 2.63328 0.04401 -0.01704 0.01332 -183.50410 -621.40417 1238.19899 0.01061 0.00000 0.00000 0.00000 - C 1.81729 -0.00064 1.80717 -0.10309 0.05364 -0.00767 415.48260 -1323.67323 550.93643 0.00776 0.00000 0.00000 0.00000 - C 2.60333 0.95581 2.61020 0.03019 -0.03892 0.05565 830.48131 405.06286 1129.90945 0.00003 0.00000 0.00000 0.00000 - C 1.80345 1.82356 3.61124 -0.05358 0.03023 -0.04486 981.37634 -345.13198 229.45848 -0.01791 0.00000 0.00000 0.00000 - C 2.68501 2.85706 4.45096 -0.00197 -0.15043 0.01966 178.80051 196.42355 259.31614 -0.00825 0.00000 0.00000 0.00000 - C 1.78813 1.74415 0.06726 0.02034 -0.00419 -0.03679 -1107.38039 -329.99328 -938.28537 -0.00177 0.00000 0.00000 0.00000 - C 2.76264 2.66214 0.93697 -0.09604 0.01129 -0.07774 -434.09897 479.87002 -490.55167 0.00681 0.00000 0.00000 0.00000 - C 1.80582 3.50883 1.81026 -0.00602 0.00512 -0.01786 626.03547 1628.52401 -538.86768 0.00350 0.00000 0.00000 0.00000 - C 2.73036 4.35721 2.64527 -0.04240 0.05365 0.05424 428.27406 704.82769 95.06484 -0.00406 0.00000 0.00000 0.00000 - C 3.49224 1.73925 1.73787 0.08175 0.03779 0.04402 -1442.91643 -492.03026 -737.51783 0.00647 0.00000 0.00000 0.00000 - C 4.46827 2.64771 2.68093 0.01901 -0.04150 0.03629 -559.86731 -443.30250 -2333.13230 -0.01654 0.00000 0.00000 0.00000 - C 3.62397 -0.00339 0.08246 0.00506 0.03240 -0.11711 524.03379 104.39675 267.81787 0.01450 0.00000 0.00000 0.00000 - C 4.42960 0.89020 0.89980 0.05900 -0.00369 0.03575 -1091.02097 1717.00985 962.19257 0.00295 0.00000 0.00000 0.00000 -16 -time= 729.000 (fs) Energy= -92.27572 (Hartree) Temperature= 978.675 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01175 3.57212 3.47007 -0.03013 0.00392 0.04016 1557.83972 -580.40122 151.72991 -0.00287 0.00000 0.00000 0.00000 - C 0.81087 4.42977 4.44445 0.06121 -0.00034 -0.02214 374.46169 -537.22537 -59.78493 0.00146 0.00000 0.00000 0.00000 - C -0.06097 1.75553 1.71666 0.01087 0.03433 0.03538 -920.61468 -431.28265 393.00621 -0.00290 0.00000 0.00000 0.00000 - C 0.83835 2.63829 2.64622 0.05422 -0.01285 -0.00451 -1.29899 -691.92741 1293.18324 0.01015 0.00000 0.00000 0.00000 - C 1.81719 -0.01165 1.81237 -0.09642 0.06508 -0.00976 -10.48518 -1101.93878 519.11552 0.00677 0.00000 0.00000 0.00000 - C 2.61289 0.95825 2.62380 0.02361 -0.05346 0.04622 955.55142 244.08409 1359.91617 -0.00150 0.00000 0.00000 0.00000 - C 1.81105 1.82135 3.61168 -0.05963 0.03588 -0.03685 760.11223 -220.20018 43.87185 -0.01616 0.00000 0.00000 0.00000 - C 2.68672 2.85281 4.45437 0.00051 -0.14754 0.01478 170.92088 -425.59911 340.51119 -0.00772 0.00000 0.00000 0.00000 - C 1.77790 1.74068 0.05635 0.02457 0.00056 -0.03447 -1023.00233 -347.38363 -1090.50951 -0.00110 0.00000 0.00000 0.00000 - C 2.75433 2.66741 0.92885 -0.09352 0.00867 -0.07771 -830.90955 526.47925 -812.08714 0.00604 0.00000 0.00000 0.00000 - C 1.81183 3.52532 1.80413 -0.01547 -0.00373 -0.00646 601.42653 1649.61386 -612.79005 0.00238 0.00000 0.00000 0.00000 - C 2.73289 4.36648 2.64846 -0.04571 0.04530 0.05242 253.24894 926.57269 319.21751 -0.00001 0.00000 0.00000 0.00000 - C 3.48119 1.73589 1.73231 0.07853 0.05096 0.04515 -1104.64940 -335.84774 -555.59710 0.00570 0.00000 0.00000 0.00000 - C 4.46346 2.64156 2.65910 0.01595 -0.04100 0.04807 -481.00751 -614.92800 -2183.18124 -0.01587 0.00000 0.00000 0.00000 - C 3.62942 -0.00101 0.08029 0.00207 0.03290 -0.11129 545.23704 238.28222 -216.49204 0.01312 0.00000 0.00000 0.00000 - C 4.42113 0.90721 0.91090 0.06818 -0.01821 0.02142 -846.83080 1701.70199 1109.89039 0.00250 0.00000 0.00000 0.00000 -16 -time= 730.000 (fs) Energy= -92.28133 (Hartree) Temperature= 1021.255 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02608 3.56647 3.47325 -0.03775 0.00606 0.04474 1433.58260 -564.32116 317.67419 -0.00059 0.00000 0.00000 0.00000 - C 0.81715 4.42438 4.44294 0.05599 0.00074 -0.01526 627.83560 -538.75944 -151.42860 0.00033 0.00000 0.00000 0.00000 - C -0.06972 1.75263 1.72206 0.02258 0.03405 0.03321 -875.38053 -289.45067 539.19310 -0.00393 0.00000 0.00000 0.00000 - C 0.84059 2.63084 2.65896 0.06031 -0.00725 -0.02126 223.16455 -745.17196 1274.44531 0.00941 0.00000 0.00000 0.00000 - C 1.81310 -0.01998 1.81715 -0.08391 0.07052 -0.01336 -408.83809 -832.96600 478.64542 0.00578 0.00000 0.00000 0.00000 - C 2.62342 0.95848 2.63931 0.01712 -0.06309 0.03559 1053.48649 22.92987 1550.92251 -0.00291 0.00000 0.00000 0.00000 - C 1.81619 1.82064 3.61059 -0.06227 0.03854 -0.02695 513.88268 -71.96431 -108.59970 -0.01350 0.00000 0.00000 0.00000 - C 2.68845 2.84245 4.45839 0.00204 -0.13625 0.00898 173.32382 -1035.73845 401.52483 -0.00700 0.00000 0.00000 0.00000 - C 1.76869 1.73723 0.04402 0.02755 0.00493 -0.03129 -921.13423 -345.20964 -1233.15627 -0.00068 0.00000 0.00000 0.00000 - C 2.74216 2.67303 0.91751 -0.08606 0.00523 -0.07342 -1217.28493 562.18613 -1133.50183 0.00524 0.00000 0.00000 0.00000 - C 1.81721 3.54167 1.79773 -0.02323 -0.01150 0.00434 537.75188 1634.08248 -639.59533 0.00105 0.00000 0.00000 0.00000 - C 2.73353 4.37762 2.65382 -0.04778 0.03578 0.04739 64.54776 1113.74962 535.83334 0.00402 0.00000 0.00000 0.00000 - C 3.47340 1.73464 1.72862 0.07062 0.06131 0.04487 -779.65024 -125.26598 -369.01089 0.00492 0.00000 0.00000 0.00000 - C 4.45931 2.63371 2.63925 0.01103 -0.03663 0.05634 -414.74372 -784.57180 -1984.55392 -0.01468 0.00000 0.00000 0.00000 - C 3.63496 0.00273 0.07352 -0.00228 0.02982 -0.09815 554.09151 374.19027 -676.73876 0.01103 0.00000 0.00000 0.00000 - C 4.41548 0.92348 0.92288 0.07490 -0.03156 0.00496 -564.63514 1626.28103 1198.34658 0.00150 0.00000 0.00000 0.00000 -16 -time= 731.000 (fs) Energy= -92.29069 (Hartree) Temperature= 1122.529 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03886 3.56108 3.47827 -0.04375 0.00633 0.04698 1277.80435 -539.44321 502.48050 0.00135 0.00000 0.00000 0.00000 - C 0.82575 4.41902 4.44079 0.04826 0.00264 -0.00708 859.64516 -535.88493 -214.71507 -0.00028 0.00000 0.00000 0.00000 - C -0.07754 1.75115 1.72882 0.03468 0.03119 0.03000 -781.71693 -148.86786 676.30001 -0.00447 0.00000 0.00000 0.00000 - C 0.84531 2.62309 2.67082 0.06183 0.00008 -0.03591 472.80804 -775.34335 1186.37757 0.00834 0.00000 0.00000 0.00000 - C 1.80555 -0.02540 1.82138 -0.06651 0.06966 -0.01813 -755.47566 -541.56346 423.22778 0.00493 0.00000 0.00000 0.00000 - C 2.63467 0.95610 2.65629 0.01063 -0.06678 0.02396 1124.56634 -238.08064 1697.88846 -0.00449 0.00000 0.00000 0.00000 - C 1.81875 1.82151 3.60839 -0.06070 0.03729 -0.01563 256.72963 87.19740 -220.22043 -0.01029 0.00000 0.00000 0.00000 - C 2.69027 2.82646 4.46277 0.00218 -0.11699 0.00285 182.04373 -1599.23764 438.45084 -0.00569 0.00000 0.00000 0.00000 - C 1.76062 1.73398 0.03039 0.02931 0.00864 -0.02682 -806.93662 -325.01528 -1362.69896 -0.00060 0.00000 0.00000 0.00000 - C 2.72643 2.67887 0.90314 -0.07427 0.00170 -0.06514 -1572.81309 583.63864 -1437.23589 0.00420 0.00000 0.00000 0.00000 - C 1.82163 3.55753 1.79152 -0.02925 -0.01829 0.01388 442.00840 1586.36720 -621.85494 -0.00030 0.00000 0.00000 0.00000 - C 2.73221 4.39023 2.66113 -0.04839 0.02559 0.03908 -132.71017 1261.49499 731.56780 0.00772 0.00000 0.00000 0.00000 - C 3.46852 1.73592 1.72678 0.05919 0.06712 0.04332 -487.38630 128.03801 -183.69389 0.00445 0.00000 0.00000 0.00000 - C 4.45562 2.62435 2.62173 0.00479 -0.02836 0.06134 -368.85659 -936.18386 -1751.80344 -0.01293 0.00000 0.00000 0.00000 - C 3.64041 0.00771 0.06270 -0.00726 0.02328 -0.07938 544.96546 497.28484 -1082.73122 0.00766 0.00000 0.00000 0.00000 - C 4.41294 0.93843 0.93507 0.07825 -0.04250 -0.01225 -254.67575 1495.59915 1218.66088 0.00042 0.00000 0.00000 0.00000 -16 -time= 732.000 (fs) Energy= -92.30161 (Hartree) Temperature= 1260.190 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04983 3.55594 3.48524 -0.04787 0.00467 0.04626 1097.16364 -513.42364 696.43310 0.00315 0.00000 0.00000 0.00000 - C 0.83634 4.41377 4.43835 0.03830 0.00530 0.00162 1059.44130 -525.11088 -244.26042 -0.00043 0.00000 0.00000 0.00000 - C -0.08392 1.75095 1.73682 0.04640 0.02619 0.02629 -638.06439 -20.04874 800.07567 -0.00457 0.00000 0.00000 0.00000 - C 0.85260 2.61534 2.68120 0.05853 0.00926 -0.04794 728.70458 -775.18582 1037.61812 0.00702 0.00000 0.00000 0.00000 - C 1.79524 -0.02794 1.82486 -0.04550 0.06289 -0.02326 -1030.20089 -253.69323 348.00994 0.00407 0.00000 0.00000 0.00000 - C 2.64636 0.95095 2.67425 0.00365 -0.06439 0.01136 1168.77907 -514.32925 1796.66201 -0.00642 0.00000 0.00000 0.00000 - C 1.81881 1.82392 3.60554 -0.05452 0.03157 -0.00343 6.01795 241.23104 -285.13544 -0.00699 0.00000 0.00000 0.00000 - C 2.69218 2.80563 4.46727 0.00061 -0.09092 -0.00306 191.31065 -2083.08573 449.95096 -0.00330 0.00000 0.00000 0.00000 - C 1.75376 1.73108 0.01566 0.02976 0.01153 -0.02069 -685.50629 -289.44956 -1473.84891 -0.00086 0.00000 0.00000 0.00000 - C 2.70763 2.68477 0.88607 -0.05889 -0.00137 -0.05343 -1879.61429 590.50171 -1706.84773 0.00240 0.00000 0.00000 0.00000 - C 1.82484 3.57263 1.78587 -0.03355 -0.02428 0.02164 321.34598 1510.60707 -564.73898 -0.00131 0.00000 0.00000 0.00000 - C 2.72888 4.40390 2.67006 -0.04706 0.01512 0.02772 -332.50946 1367.13391 892.86944 0.01084 0.00000 0.00000 0.00000 - C 3.46610 1.73997 1.72673 0.04586 0.06712 0.04049 -242.39771 405.38770 -4.87467 0.00467 0.00000 0.00000 0.00000 - C 4.45213 2.61381 2.60675 -0.00193 -0.01634 0.06330 -348.78701 -1053.61327 -1498.44434 -0.01048 0.00000 0.00000 0.00000 - C 3.64557 0.01364 0.04859 -0.01216 0.01386 -0.05694 515.21767 593.37423 -1411.22310 0.00246 0.00000 0.00000 0.00000 - C 4.41363 0.95163 0.94674 0.07733 -0.04981 -0.02880 69.09920 1319.70445 1167.75434 -0.00026 0.00000 0.00000 0.00000 -16 -time= 733.000 (fs) Energy= -92.31128 (Hartree) Temperature= 1400.401 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05883 3.55100 3.49411 -0.04999 0.00128 0.04224 899.52245 -494.22883 887.39290 0.00490 0.00000 0.00000 0.00000 - C 0.84852 4.40874 4.43597 0.02657 0.00851 0.00984 1218.07458 -503.29746 -237.86930 -0.00020 0.00000 0.00000 0.00000 - C -0.08838 1.75183 1.74590 0.05703 0.01950 0.02239 -445.96101 88.13928 908.46017 -0.00429 0.00000 0.00000 0.00000 - C 0.86231 2.60797 2.68959 0.05068 0.02022 -0.05697 970.95756 -736.99029 839.12530 0.00561 0.00000 0.00000 0.00000 - C 1.78306 -0.02787 1.82738 -0.02232 0.05099 -0.02772 -1218.06311 6.23773 251.56390 0.00291 0.00000 0.00000 0.00000 - C 2.65820 0.94315 2.69269 -0.00394 -0.05637 -0.00172 1184.12681 -780.65276 1843.34825 -0.00879 0.00000 0.00000 0.00000 - C 1.81662 1.82764 3.60254 -0.04373 0.02125 0.00910 -219.11396 371.64801 -299.59278 -0.00372 0.00000 0.00000 0.00000 - C 2.69413 2.78104 4.47164 -0.00255 -0.05992 -0.00864 194.09062 -2459.11869 437.00660 0.00024 0.00000 0.00000 0.00000 - C 1.74814 1.72866 0.00006 0.02876 0.01359 -0.01282 -562.17729 -241.89328 -1559.69944 -0.00181 0.00000 0.00000 0.00000 - C 2.68641 2.69062 0.86679 -0.04093 -0.00354 -0.03866 -2122.83568 584.71332 -1928.03640 -0.00037 0.00000 0.00000 0.00000 - C 1.82667 3.58674 1.78111 -0.03614 -0.02965 0.02718 182.90999 1410.11960 -475.54641 -0.00196 0.00000 0.00000 0.00000 - C 2.72361 4.41820 2.68013 -0.04346 0.00468 0.01389 -526.81616 1429.52624 1007.19868 0.01349 0.00000 0.00000 0.00000 - C 3.46557 1.74680 1.72836 0.03226 0.06074 0.03628 -52.50189 682.79911 162.22972 0.00586 0.00000 0.00000 0.00000 - C 4.44857 2.60260 2.59438 -0.00829 -0.00081 0.06259 -356.48510 -1121.26030 -1237.02248 -0.00708 0.00000 0.00000 0.00000 - C 3.65022 0.02014 0.03212 -0.01636 0.00247 -0.03283 465.19192 650.58739 -1646.95088 -0.00446 0.00000 0.00000 0.00000 - C 4.41752 0.96276 0.95723 0.07149 -0.05293 -0.04345 389.08028 1113.67093 1048.39217 -0.00033 0.00000 0.00000 0.00000 -16 -time= 734.000 (fs) Energy= -92.31700 (Hartree) Temperature= 1505.681 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06576 3.54611 3.50473 -0.05000 -0.00321 0.03515 693.08883 -488.95381 1061.85253 0.00690 0.00000 0.00000 0.00000 - C 0.86180 4.40406 4.43400 0.01356 0.01205 0.01692 1328.17512 -468.10578 -197.35505 0.00001 0.00000 0.00000 0.00000 - C -0.09048 1.75351 1.75591 0.06575 0.01171 0.01840 -209.91310 168.77650 1000.85094 -0.00389 0.00000 0.00000 0.00000 - C 0.87412 2.60143 2.69562 0.03900 0.03233 -0.06287 1180.73645 -653.40886 603.38070 0.00412 0.00000 0.00000 0.00000 - C 1.76996 -0.02570 1.82875 0.00144 0.03527 -0.03048 -1310.10377 217.03450 136.78167 0.00163 0.00000 0.00000 0.00000 - C 2.66988 0.93301 2.71105 -0.01209 -0.04396 -0.01457 1168.07682 -1013.71474 1836.05619 -0.01140 0.00000 0.00000 0.00000 - C 1.81262 1.83223 3.59992 -0.02902 0.00687 0.02126 -399.68625 459.49376 -262.13912 -0.00055 0.00000 0.00000 0.00000 - C 2.69596 2.75397 4.47565 -0.00681 -0.02636 -0.01369 183.80299 -2706.86427 401.09647 0.00437 0.00000 0.00000 0.00000 - C 1.74371 1.72680 -0.01607 0.02599 0.01493 -0.00316 -443.03796 -185.71075 -1612.86730 -0.00347 0.00000 0.00000 0.00000 - C 2.66349 2.69632 0.84591 -0.02146 -0.00477 -0.02138 -2291.82501 570.06438 -2088.05925 -0.00388 0.00000 0.00000 0.00000 - C 1.82701 3.59961 1.77748 -0.03698 -0.03442 0.03033 33.70758 1287.52110 -363.33167 -0.00266 0.00000 0.00000 0.00000 - C 2.71655 4.43269 2.69078 -0.03714 -0.00549 -0.00154 -706.25366 1448.89029 1064.44752 0.01588 0.00000 0.00000 0.00000 - C 3.46639 1.75614 1.73148 0.01960 0.04832 0.03051 81.09669 933.92562 312.04060 0.00766 0.00000 0.00000 0.00000 - C 4.44466 2.59135 2.58459 -0.01361 0.01751 0.05968 -390.54252 -1124.59508 -978.43445 -0.00281 0.00000 0.00000 0.00000 - C 3.65420 0.02675 0.01429 -0.01949 -0.00969 -0.00883 397.78374 660.80618 -1782.88756 -0.01219 0.00000 0.00000 0.00000 - C 4.42437 0.97171 0.96591 0.06061 -0.05179 -0.05530 684.89407 894.84096 868.56778 0.00027 0.00000 0.00000 0.00000 -16 -time= 735.000 (fs) Energy= -92.31690 (Hartree) Temperature= 1544.679 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07062 3.54109 3.51680 -0.04800 -0.00783 0.02564 486.51088 -502.05708 1207.06372 0.00917 0.00000 0.00000 0.00000 - C 0.87565 4.39988 4.43272 -0.00005 0.01577 0.02222 1384.41770 -418.08726 -127.49522 -0.00014 0.00000 0.00000 0.00000 - C -0.08986 1.75569 1.76668 0.07187 0.00360 0.01427 62.11080 217.38480 1076.81009 -0.00387 0.00000 0.00000 0.00000 - C 0.88754 2.59624 2.69906 0.02460 0.04457 -0.06546 1342.13883 -519.57454 343.34228 0.00256 0.00000 0.00000 0.00000 - C 1.75692 -0.02207 1.82885 0.02432 0.01723 -0.03082 -1304.00183 363.05692 10.65009 0.00075 0.00000 0.00000 0.00000 - C 2.68106 0.92106 2.72880 -0.02045 -0.02859 -0.02654 1118.27449 -1195.28802 1775.69205 -0.01372 0.00000 0.00000 0.00000 - C 1.80743 1.83711 3.59818 -0.01160 -0.01022 0.03204 -519.49720 488.06689 -174.36198 0.00227 0.00000 0.00000 0.00000 - C 2.69752 2.72581 4.47909 -0.01132 0.00734 -0.01798 155.80050 -2815.65603 344.36435 0.00889 0.00000 0.00000 0.00000 - C 1.74036 1.72557 -0.03233 0.02126 0.01574 0.00797 -335.40949 -123.79780 -1626.03753 -0.00517 0.00000 0.00000 0.00000 - C 2.63968 2.70183 0.82415 -0.00179 -0.00498 -0.00256 -2380.37308 550.53927 -2176.55402 -0.00858 0.00000 0.00000 0.00000 - C 1.82582 3.61107 1.77510 -0.03625 -0.03852 0.03111 -119.00518 1145.39710 -238.05079 -0.00332 0.00000 0.00000 0.00000 - C 2.70795 4.44695 2.70136 -0.02822 -0.01533 -0.01736 -859.64685 1426.37652 1057.97720 0.01796 0.00000 0.00000 0.00000 - C 3.46801 1.76748 1.73586 0.00856 0.03094 0.02306 162.29764 1133.86839 438.08434 0.01006 0.00000 0.00000 0.00000 - C 4.44020 2.58083 2.57728 -0.01722 0.03757 0.05514 -446.65297 -1052.03420 -731.79004 0.00132 0.00000 0.00000 0.00000 - C 3.65737 0.03296 -0.00391 -0.02141 -0.02139 0.01353 317.38464 620.91132 -1819.50066 -0.01935 0.00000 0.00000 0.00000 - C 4.43372 0.97852 0.97231 0.04522 -0.04701 -0.06378 935.65113 680.89373 639.80612 0.00115 0.00000 0.00000 0.00000 -16 -time= 736.000 (fs) Energy= -92.31050 (Hartree) Temperature= 1501.330 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07350 3.53575 3.52993 -0.04419 -0.01168 0.01446 288.18153 -534.15956 1312.93991 0.01193 0.00000 0.00000 0.00000 - C 0.88949 4.39635 4.43236 -0.01359 0.01939 0.02542 1384.35271 -352.61893 -35.76188 -0.00088 0.00000 0.00000 0.00000 - C -0.08627 1.75801 1.77804 0.07486 -0.00401 0.00965 359.38927 232.55971 1135.66262 -0.00373 0.00000 0.00000 0.00000 - C 0.90198 2.59289 2.69978 0.00908 0.05568 -0.06459 1443.97889 -335.02200 72.58176 0.00066 0.00000 0.00000 0.00000 - C 1.74489 -0.01773 1.82769 0.04515 -0.00152 -0.02868 -1203.32160 434.59889 -116.88648 0.00030 0.00000 0.00000 0.00000 - C 2.69140 0.90792 2.74546 -0.02842 -0.01194 -0.03728 1033.83978 -1313.22595 1665.85087 -0.01545 0.00000 0.00000 0.00000 - C 1.80176 1.84157 3.59776 0.00678 -0.02823 0.04031 -567.31975 446.09884 -42.00294 0.00528 0.00000 0.00000 0.00000 - C 2.69861 2.69796 4.48179 -0.01510 0.03898 -0.02103 109.10674 -2785.02101 269.91496 0.01264 0.00000 0.00000 0.00000 - C 1.73788 1.72498 -0.04826 0.01454 0.01642 0.01988 -247.40669 -58.44308 -1593.23328 -0.00677 0.00000 0.00000 0.00000 - C 2.61581 2.70713 0.80227 0.01683 -0.00460 0.01666 -2387.65637 530.23729 -2187.26144 -0.01365 0.00000 0.00000 0.00000 - C 1.82313 3.62093 1.77400 -0.03416 -0.04170 0.02968 -268.77472 986.43689 -109.54408 -0.00412 0.00000 0.00000 0.00000 - C 2.69819 4.46058 2.71122 -0.01665 -0.02489 -0.03257 -976.18405 1363.28765 986.07828 0.01967 0.00000 0.00000 0.00000 - C 3.46999 1.78010 1.74119 -0.00074 0.01037 0.01429 197.80031 1262.09712 533.30996 0.01237 0.00000 0.00000 0.00000 - C 4.43502 2.57187 2.57224 -0.01878 0.05779 0.04948 -517.73404 -896.41745 -503.93799 0.00508 0.00000 0.00000 0.00000 - C 3.65966 0.03829 -0.02154 -0.02252 -0.03162 0.03326 228.99332 532.77657 -1763.67438 -0.02553 0.00000 0.00000 0.00000 - C 4.44495 0.98339 0.97607 0.02654 -0.03967 -0.06857 1122.75467 486.81501 375.96413 0.00220 0.00000 0.00000 0.00000 -16 -time= 737.000 (fs) Energy= -92.29890 (Hartree) Temperature= 1379.795 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07456 3.52993 3.54365 -0.03921 -0.01388 0.00233 105.55266 -582.14726 1372.62970 0.01453 0.00000 0.00000 0.00000 - C 0.90277 4.39363 4.43306 -0.02639 0.02269 0.02669 1328.24106 -272.12854 69.24168 -0.00210 0.00000 0.00000 0.00000 - C -0.07958 1.76018 1.78979 0.07438 -0.01014 0.00403 669.01375 216.31576 1175.45172 -0.00366 0.00000 0.00000 0.00000 - C 0.91680 2.59184 2.69784 -0.00597 0.06419 -0.05996 1481.62252 -104.50733 -194.55015 -0.00159 0.00000 0.00000 0.00000 - C 1.73472 -0.01344 1.82533 0.06286 -0.01933 -0.02453 -1016.56234 428.61615 -235.55758 0.00038 0.00000 0.00000 0.00000 - C 2.70056 0.89430 2.76058 -0.03529 0.00430 -0.04647 916.42343 -1362.29421 1511.62162 -0.01586 0.00000 0.00000 0.00000 - C 1.79636 1.84487 3.59900 0.02404 -0.04501 0.04480 -539.20474 329.70975 124.55150 0.00831 0.00000 0.00000 0.00000 - C 2.69908 2.67173 4.48362 -0.01714 0.06632 -0.02216 46.77542 -2623.55378 182.88349 0.01504 0.00000 0.00000 0.00000 - C 1.73601 1.72508 -0.06337 0.00607 0.01730 0.03173 -187.17837 9.78233 -1511.13715 -0.00780 0.00000 0.00000 0.00000 - C 2.59263 2.71224 0.78109 0.03380 -0.00425 0.03551 -2317.97079 511.55127 -2118.48744 -0.01849 0.00000 0.00000 0.00000 - C 1.81903 3.62907 1.77413 -0.03097 -0.04365 0.02617 -409.90599 814.32657 13.06418 -0.00476 0.00000 0.00000 0.00000 - C 2.68774 4.47319 2.71973 -0.00278 -0.03423 -0.04619 -1044.93663 1260.68658 851.31089 0.02097 0.00000 0.00000 0.00000 - C 3.47193 1.79315 1.74711 -0.00845 -0.01126 0.00483 194.84631 1305.30764 592.30462 0.01354 0.00000 0.00000 0.00000 - C 4.42907 2.56530 2.56924 -0.01820 0.07649 0.04327 -595.28299 -657.15360 -299.43727 0.00804 0.00000 0.00000 0.00000 - C 3.66102 0.04231 -0.03781 -0.02334 -0.03954 0.04982 135.96822 402.37729 -1626.25293 -0.03007 0.00000 0.00000 0.00000 - C 4.45728 0.98662 0.97699 0.00605 -0.03116 -0.06956 1232.59847 323.11137 92.36310 0.00354 0.00000 0.00000 0.00000 -16 -time= 738.000 (fs) Energy= -92.28445 (Hartree) Temperature= 1203.743 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07400 3.52354 3.55748 -0.03338 -0.01378 -0.01004 -56.41535 -639.22756 1382.19072 0.01633 0.00000 0.00000 0.00000 - C 0.91497 4.39185 4.43485 -0.03780 0.02529 0.02635 1219.27711 -178.00153 179.52858 -0.00363 0.00000 0.00000 0.00000 - C -0.06981 1.76192 1.80171 0.07033 -0.01413 -0.00295 976.67310 174.67561 1192.05068 -0.00393 0.00000 0.00000 0.00000 - C 0.93137 2.59345 2.69341 -0.01915 0.06873 -0.05130 1457.07068 161.17433 -442.54713 -0.00396 0.00000 0.00000 0.00000 - C 1.72716 -0.00995 1.82196 0.07685 -0.03473 -0.01910 -756.53962 348.98279 -337.04266 0.00086 0.00000 0.00000 0.00000 - C 2.70827 0.88086 2.77377 -0.04040 0.01879 -0.05397 770.65783 -1344.19376 1319.42393 -0.01483 0.00000 0.00000 0.00000 - C 1.79197 1.84631 3.60210 0.03856 -0.05854 0.04434 -439.67121 143.92358 309.69349 0.01096 0.00000 0.00000 0.00000 - C 2.69884 2.64824 4.48453 -0.01657 0.08788 -0.02112 -23.95309 -2349.06760 91.16767 0.01618 0.00000 0.00000 0.00000 - C 1.73439 1.72590 -0.07717 -0.00358 0.01852 0.04262 -161.94298 81.60690 -1380.02572 -0.00824 0.00000 0.00000 0.00000 - C 2.57085 2.71719 0.76137 0.04869 -0.00446 0.05329 -2178.09113 494.29287 -1971.76422 -0.02250 0.00000 0.00000 0.00000 - C 1.81365 3.63541 1.77535 -0.02695 -0.04399 0.02076 -537.79703 634.13747 121.16969 -0.00503 0.00000 0.00000 0.00000 - C 2.67718 4.48438 2.72633 0.01256 -0.04326 -0.05739 -1056.28489 1119.44729 660.24659 0.02185 0.00000 0.00000 0.00000 - C 3.47354 1.80574 1.75324 -0.01475 -0.03171 -0.00460 160.04594 1259.06691 612.18088 0.01357 0.00000 0.00000 0.00000 - C 4.42236 2.56189 2.56804 -0.01564 0.09195 0.03696 -670.37165 -340.59990 -120.61555 0.00987 0.00000 0.00000 0.00000 - C 3.66142 0.04471 -0.05201 -0.02443 -0.04469 0.06294 39.60267 239.19953 -1420.34835 -0.03271 0.00000 0.00000 0.00000 - C 4.46985 0.98857 0.97504 -0.01467 -0.02299 -0.06690 1257.73961 194.58307 -195.30859 0.00519 0.00000 0.00000 0.00000 -16 -time= 739.000 (fs) Energy= -92.27017 (Hartree) Temperature= 1009.702 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07205 3.51658 3.57088 -0.02727 -0.01109 -0.02188 -194.34521 -695.90956 1340.72436 0.01719 0.00000 0.00000 0.00000 - C 0.92560 4.39112 4.43774 -0.04716 0.02683 0.02508 1063.09077 -73.15946 288.49711 -0.00522 0.00000 0.00000 0.00000 - C -0.05713 1.76309 1.81351 0.06293 -0.01555 -0.01147 1267.53942 116.53251 1179.88159 -0.00428 0.00000 0.00000 0.00000 - C 0.94515 2.59791 2.68687 -0.02941 0.06849 -0.03855 1377.98335 445.65406 -654.61253 -0.00630 0.00000 0.00000 0.00000 - C 1.72277 -0.00789 1.81780 0.08663 -0.04654 -0.01326 -438.72639 205.70458 -415.99135 0.00130 0.00000 0.00000 0.00000 - C 2.71431 0.86820 2.78474 -0.04331 0.03034 -0.05950 603.70198 -1266.22130 1096.29295 -0.01268 0.00000 0.00000 0.00000 - C 1.78917 1.84533 3.60703 0.04911 -0.06719 0.03827 -280.16652 -97.82463 493.02889 0.01304 0.00000 0.00000 0.00000 - C 2.69792 2.62838 4.48457 -0.01310 0.10288 -0.01783 -92.36874 -1985.45059 3.87007 0.01646 0.00000 0.00000 0.00000 - C 1.73262 1.72748 -0.08921 -0.01340 0.02000 0.05165 -176.67546 158.45768 -1203.77552 -0.00840 0.00000 0.00000 0.00000 - C 2.55108 2.72195 0.74386 0.06078 -0.00570 0.06941 -1976.68208 476.15267 -1751.38702 -0.02513 0.00000 0.00000 0.00000 - C 1.80716 3.63994 1.77742 -0.02228 -0.04237 0.01359 -649.15264 452.53757 207.04502 -0.00490 0.00000 0.00000 0.00000 - C 2.66714 4.49379 2.73056 0.02807 -0.05147 -0.06526 -1004.26747 940.88157 422.99555 0.02250 0.00000 0.00000 0.00000 - C 3.47453 1.81702 1.75917 -0.01978 -0.04896 -0.01326 99.15684 1128.24301 593.19671 0.01230 0.00000 0.00000 0.00000 - C 4.41501 2.56229 2.56836 -0.01151 0.10254 0.03069 -734.93354 39.86260 32.21097 0.01082 0.00000 0.00000 0.00000 - C 3.66080 0.04525 -0.06361 -0.02614 -0.04675 0.07279 -61.31822 54.71009 -1160.10348 -0.03385 0.00000 0.00000 0.00000 - C 4.48183 0.98957 0.97032 -0.03425 -0.01647 -0.06084 1197.16392 99.82921 -471.87332 0.00715 0.00000 0.00000 0.00000 -16 -time= 740.000 (fs) Energy= -92.25890 (Hartree) Temperature= 837.517 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06898 3.50916 3.58339 -0.02120 -0.00575 -0.03250 -307.06971 -741.49798 1250.34129 0.01715 0.00000 0.00000 0.00000 - C 0.93428 4.39150 4.44166 -0.05380 0.02699 0.02339 868.11779 38.03301 392.28513 -0.00664 0.00000 0.00000 0.00000 - C -0.04186 1.76361 1.82484 0.05265 -0.01461 -0.02129 1527.75548 52.48015 1132.53065 -0.00444 0.00000 0.00000 0.00000 - C 0.95771 2.60520 2.67873 -0.03652 0.06310 -0.02227 1256.40429 729.07302 -813.89078 -0.00849 0.00000 0.00000 0.00000 - C 1.72197 -0.00776 1.81309 0.09184 -0.05367 -0.00775 -80.52249 13.54877 -470.71295 0.00164 0.00000 0.00000 0.00000 - C 2.71855 0.85679 2.79324 -0.04379 0.03840 -0.06312 424.64569 -1140.50232 850.37831 -0.00974 0.00000 0.00000 0.00000 - C 1.78840 1.84158 3.61355 0.05532 -0.07002 0.02672 -77.09243 -375.34372 651.36661 0.01439 0.00000 0.00000 0.00000 - C 2.69645 2.61278 4.48387 -0.00679 0.11126 -0.01250 -146.51806 -1559.80982 -69.75650 0.01577 0.00000 0.00000 0.00000 - C 1.73030 1.72989 -0.09911 -0.02217 0.02149 0.05799 -232.06471 241.40613 -990.11831 -0.00830 0.00000 0.00000 0.00000 - C 2.53383 2.72648 0.72921 0.06947 -0.00818 0.08326 -1725.35642 452.84946 -1464.32817 -0.02665 0.00000 0.00000 0.00000 - C 1.79975 3.64272 1.78005 -0.01701 -0.03860 0.00486 -741.24795 277.61647 263.33938 -0.00419 0.00000 0.00000 0.00000 - C 2.65826 4.50108 2.73210 0.04222 -0.05820 -0.06916 -888.16722 728.33476 153.27952 0.02294 0.00000 0.00000 0.00000 - C 3.47470 1.82628 1.76455 -0.02346 -0.06168 -0.02044 17.39277 926.09362 538.44614 0.00980 0.00000 0.00000 0.00000 - C 4.40719 2.56693 2.56995 -0.00640 0.10694 0.02450 -782.51420 464.06356 159.20190 0.01106 0.00000 0.00000 0.00000 - C 3.65911 0.04387 -0.07220 -0.02870 -0.04570 0.07961 -169.36173 -138.33474 -859.05049 -0.03344 0.00000 0.00000 0.00000 - C 4.49238 0.98989 0.96309 -0.05163 -0.01245 -0.05166 1055.59889 31.98962 -723.31173 0.00913 0.00000 0.00000 0.00000 -16 -time= 741.000 (fs) Energy= -92.25263 (Hartree) Temperature= 719.818 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06503 3.50151 3.59455 -0.01558 0.00184 -0.04150 -394.71157 -765.09272 1116.04513 0.01645 0.00000 0.00000 0.00000 - C 0.94074 4.39300 4.44655 -0.05721 0.02560 0.02158 645.67774 149.80252 489.09011 -0.00765 0.00000 0.00000 0.00000 - C -0.02440 1.76354 1.83528 0.04019 -0.01172 -0.03177 1745.44094 -7.73454 1044.58756 -0.00431 0.00000 0.00000 0.00000 - C 0.96876 2.61510 2.66967 -0.04082 0.05289 -0.00351 1105.41742 990.12448 -905.86481 -0.01038 0.00000 0.00000 0.00000 - C 1.72496 -0.00984 1.80807 0.09216 -0.05556 -0.00298 299.17056 -208.16268 -502.67030 0.00188 0.00000 0.00000 0.00000 - C 2.72099 0.84698 2.79913 -0.04180 0.04271 -0.06486 243.57159 -981.56605 589.49873 -0.00652 0.00000 0.00000 0.00000 - C 1.78991 1.83493 3.62116 0.05749 -0.06689 0.01069 151.60588 -664.66077 761.92506 0.01492 0.00000 0.00000 0.00000 - C 2.69471 2.60179 4.48266 0.00181 0.11304 -0.00568 -174.60672 -1099.63980 -121.34874 0.01436 0.00000 0.00000 0.00000 - C 1.72707 1.73320 -0.10662 -0.02858 0.02263 0.06096 -323.72177 330.44285 -750.26987 -0.00812 0.00000 0.00000 0.00000 - C 2.51945 2.73067 0.71801 0.07468 -0.01193 0.09448 -1438.13349 419.19101 -1119.99258 -0.02729 0.00000 0.00000 0.00000 - C 1.79163 3.64390 1.78289 -0.01113 -0.03266 -0.00528 -811.58949 118.21553 283.53670 -0.00283 0.00000 0.00000 0.00000 - C 2.65112 4.50596 2.73077 0.05343 -0.06266 -0.06862 -713.63015 487.89588 -132.58030 0.02292 0.00000 0.00000 0.00000 - C 3.47390 1.83300 1.76909 -0.02563 -0.06893 -0.02578 -79.59521 671.24677 454.03952 0.00667 0.00000 0.00000 0.00000 - C 4.39910 2.57599 2.57256 -0.00082 0.10429 0.01832 -808.99343 906.36214 260.60462 0.01063 0.00000 0.00000 0.00000 - C 3.65623 0.04060 -0.07750 -0.03210 -0.04158 0.08346 -288.03465 -327.10742 -529.79641 -0.03142 0.00000 0.00000 0.00000 - C 4.50080 0.98969 0.95372 -0.06612 -0.01138 -0.03987 842.13235 -19.31723 -936.80442 0.01068 0.00000 0.00000 0.00000 -16 -time= 742.000 (fs) Energy= -92.25208 (Hartree) Temperature= 674.762 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06044 3.49394 3.60399 -0.01062 0.01112 -0.04845 -459.09673 -757.41162 944.55366 0.01528 0.00000 0.00000 0.00000 - C 0.94483 4.39555 4.45233 -0.05717 0.02257 0.01959 409.13993 255.72760 578.38830 -0.00794 0.00000 0.00000 0.00000 - C -0.00529 1.76298 1.84442 0.02660 -0.00756 -0.04188 1911.60240 -56.10948 913.31137 -0.00402 0.00000 0.00000 0.00000 - C 0.97813 2.62719 2.66047 -0.04294 0.03881 0.01611 936.64723 1208.88385 -920.28273 -0.01182 0.00000 0.00000 0.00000 - C 1.73176 -0.01422 1.80292 0.08739 -0.05189 0.00102 680.22598 -437.80162 -514.88929 0.00186 0.00000 0.00000 0.00000 - C 2.72170 0.83893 2.80235 -0.03754 0.04355 -0.06494 70.75176 -804.89076 321.42683 -0.00334 0.00000 0.00000 0.00000 - C 1.79380 1.82552 3.62923 0.05634 -0.05831 -0.00792 389.30586 -941.15445 806.22891 0.01472 0.00000 0.00000 0.00000 - C 2.69303 2.59546 4.48121 0.01189 0.10866 0.00161 -167.12942 -632.20119 -144.72359 0.01251 0.00000 0.00000 0.00000 - C 1.72265 1.73744 -0.11160 -0.03180 0.02298 0.06038 -441.89217 424.10140 -498.11758 -0.00805 0.00000 0.00000 0.00000 - C 2.50815 2.73437 0.71072 0.07665 -0.01699 0.10292 -1129.36845 369.96291 -729.26637 -0.02706 0.00000 0.00000 0.00000 - C 1.78306 3.64373 1.78550 -0.00459 -0.02485 -0.01644 -857.59591 -16.75600 261.78883 -0.00087 0.00000 0.00000 0.00000 - C 2.64619 4.50825 2.72661 0.06041 -0.06412 -0.06355 -492.71704 228.92568 -416.17843 0.02231 0.00000 0.00000 0.00000 - C 3.47205 1.83686 1.77257 -0.02615 -0.07064 -0.02908 -185.54754 386.33271 347.53299 0.00309 0.00000 0.00000 0.00000 - C 4.39098 2.58937 2.57592 0.00485 0.09426 0.01200 -812.35630 1337.62095 336.43441 0.00983 0.00000 0.00000 0.00000 - C 3.65202 0.03561 -0.07935 -0.03608 -0.03455 0.08438 -420.74974 -498.95152 -184.65221 -0.02803 0.00000 0.00000 0.00000 - C 4.50649 0.98903 0.94271 -0.07733 -0.01302 -0.02606 568.78015 -66.27846 -1101.55512 0.01154 0.00000 0.00000 0.00000 -16 -time= 743.000 (fs) Energy= -92.25674 (Hartree) Temperature= 703.494 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05541 3.48682 3.61144 -0.00642 0.02127 -0.05298 -502.97539 -711.43496 744.30978 0.01385 0.00000 0.00000 0.00000 - C 0.94656 4.39904 4.45893 -0.05361 0.01799 0.01704 172.79425 349.01832 659.46619 -0.00738 0.00000 0.00000 0.00000 - C 0.01493 1.76210 1.85182 0.01274 -0.00288 -0.05041 2021.61567 -87.35689 740.23768 -0.00382 0.00000 0.00000 0.00000 - C 0.98572 2.64088 2.65193 -0.04370 0.02205 0.03495 759.12215 1369.34194 -853.57429 -0.01262 0.00000 0.00000 0.00000 - C 1.74218 -0.02074 1.79781 0.07760 -0.04294 0.00450 1041.57092 -652.35592 -510.59856 0.00151 0.00000 0.00000 0.00000 - C 2.72085 0.83268 2.80288 -0.03135 0.04137 -0.06360 -84.42777 -624.84254 52.99418 -0.00020 0.00000 0.00000 0.00000 - C 1.80003 1.81370 3.63696 0.05260 -0.04537 -0.02680 622.25575 -1182.26568 773.57485 0.01377 0.00000 0.00000 0.00000 - C 2.69185 2.59364 4.47983 0.02250 0.09878 0.00840 -117.96262 -182.93074 -137.98122 0.01031 0.00000 0.00000 0.00000 - C 1.71691 1.74263 -0.11408 -0.03138 0.02236 0.05650 -573.33887 519.12571 -248.40916 -0.00816 0.00000 0.00000 0.00000 - C 2.50003 2.73736 0.70768 0.07578 -0.02327 0.10835 -812.44442 299.70261 -303.67566 -0.02610 0.00000 0.00000 0.00000 - C 1.77429 3.64254 1.78744 0.00244 -0.01564 -0.02796 -876.54442 -119.48886 193.89933 0.00159 0.00000 0.00000 0.00000 - C 2.64376 4.50788 2.71982 0.06251 -0.06221 -0.05441 -242.93738 -36.18832 -678.82503 0.02105 0.00000 0.00000 0.00000 - C 3.46911 1.83780 1.77484 -0.02504 -0.06697 -0.03051 -293.64265 94.27469 227.36608 -0.00095 0.00000 0.00000 0.00000 - C 4.38305 2.60664 2.57978 0.01029 0.07728 0.00558 -792.26406 1727.32734 386.14600 0.00905 0.00000 0.00000 0.00000 - C 3.64632 0.02919 -0.07770 -0.04025 -0.02496 0.08232 -569.89561 -641.82414 164.29489 -0.02368 0.00000 0.00000 0.00000 - C 4.50898 0.98783 0.93061 -0.08492 -0.01674 -0.01122 249.07444 -120.10257 -1209.22504 0.01177 0.00000 0.00000 0.00000 -16 -time= 744.000 (fs) Energy= -92.26519 (Hartree) Temperature= 792.608 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05012 3.48059 3.61669 -0.00305 0.03136 -0.05490 -529.45209 -623.52059 525.32088 0.01242 0.00000 0.00000 0.00000 - C 0.94607 4.40328 4.46623 -0.04678 0.01225 0.01328 -48.80118 423.38131 729.99395 -0.00625 0.00000 0.00000 0.00000 - C 0.03567 1.76111 1.85714 -0.00063 0.00191 -0.05624 2074.36006 -99.30164 531.89860 -0.00375 0.00000 0.00000 0.00000 - C 0.99151 2.65549 2.64484 -0.04348 0.00399 0.05141 578.48336 1460.48142 -709.01337 -0.01296 0.00000 0.00000 0.00000 - C 1.75580 -0.02904 1.79289 0.06312 -0.02931 0.00785 1362.46316 -829.92326 -491.93337 0.00103 0.00000 0.00000 0.00000 - C 2.71871 0.82814 2.80078 -0.02363 0.03672 -0.06106 -213.98151 -453.81938 -209.89658 0.00277 0.00000 0.00000 0.00000 - C 1.80842 1.80000 3.64359 0.04682 -0.02941 -0.04361 839.78834 -1369.88761 662.82101 0.01230 0.00000 0.00000 0.00000 - C 2.69161 2.59589 4.47880 0.03278 0.08389 0.01369 -24.87466 225.44784 -103.19728 0.00795 0.00000 0.00000 0.00000 - C 1.70988 1.74875 -0.11423 -0.02755 0.02087 0.05013 -703.03221 611.54088 -14.73090 -0.00839 0.00000 0.00000 0.00000 - C 2.49504 2.73940 0.70913 0.07259 -0.03047 0.11055 -499.05671 203.44526 144.35397 -0.02463 0.00000 0.00000 0.00000 - C 1.76563 3.64069 1.78823 0.00969 -0.00597 -0.03884 -866.41733 -184.16613 78.37877 0.00440 0.00000 0.00000 0.00000 - C 2.64392 4.50495 2.71078 0.05975 -0.05690 -0.04211 15.55967 -293.43608 -903.71326 0.01925 0.00000 0.00000 0.00000 - C 3.46514 1.83598 1.77585 -0.02243 -0.05867 -0.03031 -397.12367 -182.63320 101.27931 -0.00529 0.00000 0.00000 0.00000 - C 4.37556 2.62711 2.58387 0.01545 0.05435 -0.00056 -749.66564 2046.80840 409.29100 0.00843 0.00000 0.00000 0.00000 - C 3.63896 0.02174 -0.07266 -0.04402 -0.01318 0.07719 -736.26605 -745.06760 504.70268 -0.01876 0.00000 0.00000 0.00000 - C 4.50796 0.98593 0.91806 -0.08870 -0.02141 0.00346 -101.98355 -189.34962 -1255.55541 0.01148 0.00000 0.00000 0.00000 -16 -time= 745.000 (fs) Energy= -92.27556 (Hartree) Temperature= 919.543 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04470 3.47565 3.61967 -0.00057 0.04046 -0.05385 -542.03801 -493.86466 298.36548 0.01120 0.00000 0.00000 0.00000 - C 0.94365 4.40802 4.47408 -0.03718 0.00573 0.00763 -242.19554 474.01321 784.90505 -0.00474 0.00000 0.00000 0.00000 - C 0.05639 1.76019 1.86013 -0.01299 0.00641 -0.05846 2071.77582 -91.43221 299.40516 -0.00376 0.00000 0.00000 0.00000 - C 0.99549 2.67026 2.63988 -0.04230 -0.01382 0.06423 398.73689 1476.97885 -496.43406 -0.01312 0.00000 0.00000 0.00000 - C 1.77204 -0.03855 1.78830 0.04485 -0.01203 0.01149 1623.46208 -951.10346 -459.48156 0.00041 0.00000 0.00000 0.00000 - C 2.71560 0.82512 2.79616 -0.01494 0.03013 -0.05762 -311.68222 -302.00871 -462.32538 0.00535 0.00000 0.00000 0.00000 - C 1.81876 1.78508 3.64842 0.03894 -0.01195 -0.05631 1033.39301 -1491.48054 482.54837 0.01050 0.00000 0.00000 0.00000 - C 2.69271 2.60161 4.47834 0.04197 0.06464 0.01673 110.67172 572.28878 -46.59001 0.00557 0.00000 0.00000 0.00000 - C 1.70172 1.75572 -0.11230 -0.02107 0.01868 0.04230 -816.91711 697.80486 192.54226 -0.00846 0.00000 0.00000 0.00000 - C 2.49305 2.74017 0.71514 0.06759 -0.03792 0.10915 -198.93243 77.46640 601.45984 -0.02275 0.00000 0.00000 0.00000 - C 1.75737 3.63861 1.78740 0.01677 0.00305 -0.04792 -826.32185 -208.84568 -82.19895 0.00714 0.00000 0.00000 0.00000 - C 2.64654 4.49966 2.70001 0.05281 -0.04853 -0.02793 262.60250 -528.68449 -1077.80212 0.01703 0.00000 0.00000 0.00000 - C 3.46024 1.83172 1.77561 -0.01865 -0.04676 -0.02892 -489.86282 -425.22795 -24.03184 -0.00947 0.00000 0.00000 0.00000 - C 4.36870 2.64983 2.58794 0.02004 0.02756 -0.00596 -685.76869 2271.51718 406.99206 0.00818 0.00000 0.00000 0.00000 - C 3.62978 0.01374 -0.06442 -0.04679 0.00009 0.06898 -918.23537 -799.55256 823.87203 -0.01388 0.00000 0.00000 0.00000 - C 4.50328 0.98316 0.90565 -0.08840 -0.02586 0.01661 -468.68798 -277.86901 -1241.22633 0.01079 0.00000 0.00000 0.00000 -16 -time= 746.000 (fs) Energy= -92.28602 (Hartree) Temperature= 1059.410 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03925 3.47238 3.62043 0.00088 0.04767 -0.04992 -544.41821 -326.53844 75.66494 0.01036 0.00000 0.00000 0.00000 - C 0.93969 4.41299 4.48224 -0.02549 -0.00103 -0.00029 -395.94157 497.72452 816.41454 -0.00272 0.00000 0.00000 0.00000 - C 0.07657 1.75955 1.86071 -0.02426 0.01055 -0.05657 2018.04570 -64.91212 57.66875 -0.00411 0.00000 0.00000 0.00000 - C 0.99773 2.68446 2.63757 -0.03976 -0.02989 0.07234 223.84136 1419.85737 -230.91073 -0.01293 0.00000 0.00000 0.00000 - C 1.79012 -0.04856 1.78418 0.02381 0.00746 0.01553 1808.87551 -1000.82861 -412.03124 -0.00026 0.00000 0.00000 0.00000 - C 2.71186 0.82335 2.78915 -0.00578 0.02225 -0.05346 -373.46450 -177.41703 -700.58529 0.00738 0.00000 0.00000 0.00000 - C 1.83070 1.76967 3.65091 0.02889 0.00567 -0.06370 1194.35794 -1540.84860 249.70329 0.00824 0.00000 0.00000 0.00000 - C 2.69555 2.61001 4.47856 0.04959 0.04177 0.01733 284.17424 839.57761 22.56227 0.00327 0.00000 0.00000 0.00000 - C 1.69267 1.76348 -0.10863 -0.01286 0.01610 0.03412 -904.05388 775.08359 367.38653 -0.00837 0.00000 0.00000 0.00000 - C 2.49385 2.73938 0.72567 0.06119 -0.04486 0.10369 80.49119 -79.27464 1052.69714 -0.02057 0.00000 0.00000 0.00000 - C 1.74980 3.63664 1.78460 0.02297 0.01020 -0.05377 -756.99289 -196.22510 -280.36405 0.00951 0.00000 0.00000 0.00000 - C 2.65135 4.49237 2.68807 0.04258 -0.03774 -0.01325 480.92038 -729.30893 -1193.31558 0.01444 0.00000 0.00000 0.00000 - C 3.45457 1.82554 1.77418 -0.01395 -0.03248 -0.02654 -567.00382 -618.51897 -143.62151 -0.01301 0.00000 0.00000 0.00000 - C 4.36267 2.67368 2.59177 0.02394 -0.00083 -0.00990 -602.93665 2385.51056 382.30278 0.00841 0.00000 0.00000 0.00000 - C 3.61866 0.00575 -0.05333 -0.04771 0.01398 0.05765 -1111.68828 -799.14156 1109.03483 -0.00950 0.00000 0.00000 0.00000 - C 4.49493 0.97931 0.89392 -0.08375 -0.02905 0.02707 -834.20653 -384.73965 -1172.60667 0.00987 0.00000 0.00000 0.00000 -16 -time= 747.000 (fs) Energy= -92.29502 (Hartree) Temperature= 1189.628 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03385 3.47109 3.61912 0.00145 0.05233 -0.04311 -540.85565 -129.38561 -130.81228 0.00987 0.00000 0.00000 0.00000 - C 0.93467 4.41793 4.49039 -0.01253 -0.00753 -0.01064 -501.39025 493.53449 815.13026 -0.00045 0.00000 0.00000 0.00000 - C 0.09575 1.75933 1.85894 -0.03446 0.01429 -0.05042 1917.67483 -21.23265 -176.32053 -0.00480 0.00000 0.00000 0.00000 - C 0.99833 2.69742 2.63825 -0.03544 -0.04290 0.07516 59.38736 1296.32063 68.11476 -0.01246 0.00000 0.00000 0.00000 - C 1.80920 -0.05826 1.78070 0.00137 0.02746 0.01997 1907.23068 -969.93561 -347.89767 -0.00055 0.00000 0.00000 0.00000 - C 2.70789 0.82249 2.77993 0.00318 0.01373 -0.04888 -397.43226 -85.38002 -921.70276 0.00897 0.00000 0.00000 0.00000 - C 1.84384 1.75450 3.65078 0.01633 0.02228 -0.06545 1313.72014 -1517.33860 -13.75703 0.00527 0.00000 0.00000 0.00000 - C 2.70045 2.62013 4.47950 0.05503 0.01656 0.01560 489.14281 1012.35512 94.11613 0.00119 0.00000 0.00000 0.00000 - C 1.68310 1.77189 -0.10354 -0.00372 0.01311 0.02650 -957.28540 841.70424 508.38504 -0.00814 0.00000 0.00000 0.00000 - C 2.49719 2.73673 0.74048 0.05375 -0.05038 0.09381 333.40967 -264.70980 1481.32380 -0.01814 0.00000 0.00000 0.00000 - C 1.74318 3.63510 1.77957 0.02764 0.01446 -0.05509 -662.09167 -154.00259 -502.76394 0.01132 0.00000 0.00000 0.00000 - C 2.65792 4.48352 2.67559 0.03005 -0.02505 0.00055 656.89521 -885.27255 -1248.19242 0.01154 0.00000 0.00000 0.00000 - C 3.44833 1.81801 1.77164 -0.00846 -0.01721 -0.02340 -624.76018 -752.74261 -253.44634 -0.01558 0.00000 0.00000 0.00000 - C 4.35763 2.69750 2.59518 0.02701 -0.02871 -0.01160 -504.03883 2382.12609 341.28754 0.00843 0.00000 0.00000 0.00000 - C 3.60557 -0.00166 -0.03985 -0.04598 0.02749 0.04325 -1309.03771 -741.26552 1347.30989 -0.00531 0.00000 0.00000 0.00000 - C 4.48313 0.97426 0.88331 -0.07484 -0.03027 0.03402 -1180.56876 -504.77502 -1060.77445 0.00883 0.00000 0.00000 0.00000 -16 -time= 748.000 (fs) Energy= -92.30142 (Hartree) Temperature= 1292.410 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02850 3.47196 3.61603 0.00123 0.05384 -0.03382 -534.95724 87.08004 -309.12450 0.00942 0.00000 0.00000 0.00000 - C 0.92914 4.42255 4.49810 0.00073 -0.01326 -0.02288 -553.29439 462.48282 771.05161 0.00176 0.00000 0.00000 0.00000 - C 0.11350 1.75971 1.85510 -0.04340 0.01741 -0.04040 1775.10214 37.92323 -384.86956 -0.00543 0.00000 0.00000 0.00000 - C 0.99745 2.70861 2.64204 -0.02912 -0.05191 0.07248 -87.23437 1119.03139 378.79164 -0.01176 0.00000 0.00000 0.00000 - C 1.82832 -0.06682 1.77804 -0.02077 0.04595 0.02418 1912.79202 -856.31893 -265.39774 -0.00046 0.00000 0.00000 0.00000 - C 2.70404 0.82221 2.76869 0.01143 0.00536 -0.04382 -384.39527 -28.54027 -1123.87904 0.01054 0.00000 0.00000 0.00000 - C 1.85765 1.74025 3.64793 0.00137 0.03691 -0.06208 1381.14335 -1425.12242 -284.43470 0.00141 0.00000 0.00000 0.00000 - C 2.70761 2.63094 4.48109 0.05782 -0.00931 0.01244 716.56869 1080.89715 158.54618 -0.00065 0.00000 0.00000 0.00000 - C 1.67337 1.78085 -0.09737 0.00573 0.00949 0.02001 -972.75753 896.01999 617.87228 -0.00765 0.00000 0.00000 0.00000 - C 2.50274 2.73201 0.75917 0.04546 -0.05339 0.07910 555.54870 -472.90838 1869.11678 -0.01542 0.00000 0.00000 0.00000 - C 1.73770 3.63416 1.77227 0.03030 0.01510 -0.05100 -547.91941 -94.12099 -730.59821 0.01240 0.00000 0.00000 0.00000 - C 2.66573 4.47363 2.66313 0.01610 -0.01115 0.01246 781.02425 -988.73280 -1245.98139 0.00844 0.00000 0.00000 0.00000 - C 3.44173 1.80977 1.76814 -0.00214 -0.00231 -0.01941 -659.84199 -823.81869 -350.25038 -0.01693 0.00000 0.00000 0.00000 - C 4.35370 2.72014 2.59811 0.02898 -0.05362 -0.01054 -392.46947 2263.51201 293.27646 0.00758 0.00000 0.00000 0.00000 - C 3.59058 -0.00793 -0.02459 -0.04088 0.03947 0.02607 -1499.22969 -627.53388 1526.06998 -0.00121 0.00000 0.00000 0.00000 - C 4.46823 0.96796 0.87411 -0.06206 -0.02916 0.03729 -1490.07980 -629.85028 -920.18941 0.00796 0.00000 0.00000 0.00000 -16 -time= 749.000 (fs) Energy= -92.30457 (Hartree) Temperature= 1356.117 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02320 3.47506 3.61154 0.00065 0.05195 -0.02263 -530.08698 309.85222 -448.96315 0.00861 0.00000 0.00000 0.00000 - C 0.92363 4.42663 4.50487 0.01326 -0.01774 -0.03608 -550.48564 407.82797 676.43367 0.00379 0.00000 0.00000 0.00000 - C 0.12945 1.76081 1.84958 -0.05078 0.01979 -0.02734 1595.47971 110.07257 -551.91664 -0.00564 0.00000 0.00000 0.00000 - C 0.99537 2.71766 2.64882 -0.02094 -0.05662 0.06475 -207.83896 904.54749 678.43846 -0.01081 0.00000 0.00000 0.00000 - C 1.84659 -0.07348 1.77639 -0.04110 0.06093 0.02729 1826.73189 -666.18861 -165.43739 -0.00046 0.00000 0.00000 0.00000 - C 2.70067 0.82215 2.75564 0.01836 -0.00189 -0.03829 -337.33037 -6.21517 -1305.05673 0.01238 0.00000 0.00000 0.00000 - C 1.87152 1.72753 3.64252 -0.01529 0.04887 -0.05468 1386.61573 -1272.37945 -541.13423 -0.00308 0.00000 0.00000 0.00000 - C 2.71717 2.64137 4.48319 0.05705 -0.03384 0.00893 955.41018 1042.54926 209.94909 -0.00206 0.00000 0.00000 0.00000 - C 1.66388 1.79021 -0.09036 0.01505 0.00495 0.01476 -949.25493 935.38577 700.56895 -0.00691 0.00000 0.00000 0.00000 - C 2.51018 2.72507 0.78113 0.03618 -0.05287 0.05946 743.31929 -693.49614 2196.12471 -0.01243 0.00000 0.00000 0.00000 - C 1.73347 3.63385 1.76285 0.03074 0.01211 -0.04119 -422.85943 -31.55287 -941.48768 0.01272 0.00000 0.00000 0.00000 - C 2.67421 4.46328 2.65119 0.00149 0.00336 0.02195 847.37028 -1034.66601 -1194.49717 0.00537 0.00000 0.00000 0.00000 - C 3.43504 1.80144 1.76384 0.00515 0.01094 -0.01455 -668.88599 -833.21757 -430.52206 -0.01725 0.00000 0.00000 0.00000 - C 4.35098 2.74056 2.60061 0.02953 -0.07370 -0.00664 -272.85509 2041.96470 249.66954 0.00556 0.00000 0.00000 0.00000 - C 3.57389 -0.01258 -0.00825 -0.03224 0.04886 0.00676 -1668.46057 -464.21587 1633.85690 0.00272 0.00000 0.00000 0.00000 - C 4.45076 0.96046 0.86645 -0.04636 -0.02573 0.03732 -1746.86912 -750.26828 -766.02628 0.00750 0.00000 0.00000 0.00000 -16 -time= 750.000 (fs) Energy= -92.30424 (Hartree) Temperature= 1374.809 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01792 3.48031 3.60611 0.00033 0.04674 -0.01020 -527.58669 524.79966 -542.47571 0.00723 0.00000 0.00000 0.00000 - C 0.91868 4.42998 4.51014 0.02408 -0.02050 -0.04891 -495.86930 334.64590 527.31728 0.00559 0.00000 0.00000 0.00000 - C 0.14331 1.76273 1.84293 -0.05636 0.02097 -0.01260 1385.35473 192.06162 -664.91312 -0.00514 0.00000 0.00000 0.00000 - C 0.99243 2.72436 2.65828 -0.01149 -0.05735 0.05284 -294.61069 670.62740 946.20914 -0.00960 0.00000 0.00000 0.00000 - C 1.86316 -0.07763 1.77586 -0.05815 0.07068 0.02825 1656.59784 -414.12546 -52.56269 -0.00071 0.00000 0.00000 0.00000 - C 2.69805 0.82201 2.74101 0.02343 -0.00718 -0.03196 -261.60333 -13.87413 -1463.33242 0.01450 0.00000 0.00000 0.00000 - C 1.88475 1.71683 3.63485 -0.03238 0.05772 -0.04469 1323.19724 -1070.15618 -767.15124 -0.00776 0.00000 0.00000 0.00000 - C 2.72908 2.65039 4.48566 0.05194 -0.05509 0.00635 1191.10061 902.80723 246.92783 -0.00313 0.00000 0.00000 0.00000 - C 1.65501 1.79977 -0.08274 0.02395 -0.00079 0.01063 -887.20955 956.01537 761.62592 -0.00624 0.00000 0.00000 0.00000 - C 2.51910 2.71595 0.80555 0.02596 -0.04833 0.03561 892.72064 -911.92920 2442.01023 -0.00914 0.00000 0.00000 0.00000 - C 1.73051 3.63403 1.75174 0.02919 0.00605 -0.02632 -295.97364 18.68531 -1111.72622 0.01232 0.00000 0.00000 0.00000 - C 2.68274 4.45308 2.64015 -0.01298 0.01808 0.02884 853.32752 -1020.61628 -1103.70852 0.00248 0.00000 0.00000 0.00000 - C 3.42856 1.79356 1.75893 0.01361 0.02144 -0.00865 -647.79501 -787.81033 -490.64763 -0.01702 0.00000 0.00000 0.00000 - C 4.34947 2.75793 2.60283 0.02859 -0.08786 -0.00038 -150.94942 1737.41521 222.24503 0.00249 0.00000 0.00000 0.00000 - C 3.55587 -0.01520 0.00836 -0.02031 0.05498 -0.01390 -1801.96246 -262.04976 1661.86880 0.00676 0.00000 0.00000 0.00000 - C 4.43137 0.95189 0.86033 -0.02885 -0.02015 0.03491 -1938.73847 -856.49635 -611.68668 0.00736 0.00000 0.00000 0.00000 -16 -time= 751.000 (fs) Energy= -92.30056 (Hartree) Temperature= 1347.833 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01266 3.48749 3.60027 0.00085 0.03850 0.00243 -526.35086 718.20251 -584.61144 0.00514 0.00000 0.00000 0.00000 - C 0.91471 4.43248 4.51339 0.03241 -0.02112 -0.05987 -396.45767 250.04064 325.14359 0.00708 0.00000 0.00000 0.00000 - C 0.15483 1.76552 1.83576 -0.05978 0.02036 0.00231 1152.18657 278.92723 -716.95654 -0.00402 0.00000 0.00000 0.00000 - C 0.98901 2.72870 2.66993 -0.00173 -0.05473 0.03806 -342.25126 433.66843 1164.73059 -0.00814 0.00000 0.00000 0.00000 - C 1.87732 -0.07884 1.77651 -0.07083 0.07385 0.02622 1416.02191 -121.73369 64.28627 -0.00093 0.00000 0.00000 0.00000 - C 2.69641 0.82157 2.72506 0.02620 -0.00962 -0.02439 -164.87317 -43.41162 -1595.41268 0.01669 0.00000 0.00000 0.00000 - C 1.89664 1.70851 3.62533 -0.04832 0.06324 -0.03364 1189.17469 -831.37088 -951.89228 -0.01197 0.00000 0.00000 0.00000 - C 2.74313 2.65715 4.48839 0.04185 -0.07127 0.00572 1405.71496 675.20465 273.22656 -0.00406 0.00000 0.00000 0.00000 - C 1.64713 1.80930 -0.07469 0.03222 -0.00776 0.00749 -788.33778 952.91380 805.64393 -0.00567 0.00000 0.00000 0.00000 - C 2.52910 2.70484 0.83145 0.01480 -0.03973 0.00876 999.90598 -1111.59061 2589.27472 -0.00532 0.00000 0.00000 0.00000 - C 1.72875 3.63447 1.73953 0.02622 -0.00210 -0.00777 -175.43803 43.85107 -1220.50679 0.01138 0.00000 0.00000 0.00000 - C 2.69074 4.44362 2.63030 -0.02648 0.03235 0.03311 799.52382 -945.73431 -984.42379 -0.00029 0.00000 0.00000 0.00000 - C 3.42264 1.78657 1.75367 0.02330 0.02837 -0.00172 -591.65450 -699.00134 -526.37197 -0.01652 0.00000 0.00000 0.00000 - C 4.34914 2.77167 2.60504 0.02636 -0.09570 0.00725 -32.89667 1374.30523 220.72796 -0.00174 0.00000 0.00000 0.00000 - C 3.53701 -0.01554 0.02441 -0.00580 0.05750 -0.03481 -1886.09505 -34.60411 1604.44654 0.01118 0.00000 0.00000 0.00000 - C 4.41079 0.94250 0.85566 -0.01057 -0.01269 0.03103 -2058.17294 -939.66702 -467.30466 0.00719 0.00000 0.00000 0.00000 -16 -time= 752.000 (fs) Energy= -92.29404 (Hartree) Temperature= 1279.648 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00743 3.49626 3.59452 0.00263 0.02777 0.01434 -523.01922 877.53911 -574.62050 0.00270 0.00000 0.00000 0.00000 - C 0.91208 4.43411 4.51417 0.03763 -0.01935 -0.06767 -262.61857 162.84976 77.55200 0.00802 0.00000 0.00000 0.00000 - C 0.16388 1.76916 1.82868 -0.06072 0.01747 0.01595 904.84018 363.25245 -707.44681 -0.00253 0.00000 0.00000 0.00000 - C 0.98551 2.73077 2.68315 0.00729 -0.04954 0.02198 -349.58469 207.54146 1322.05232 -0.00649 0.00000 0.00000 0.00000 - C 1.88855 -0.07701 1.77823 -0.07884 0.06997 0.02090 1122.99237 183.73067 172.64394 -0.00097 0.00000 0.00000 0.00000 - C 2.69584 0.82074 2.70809 0.02649 -0.00869 -0.01523 -56.73642 -83.02587 -1696.27519 0.01856 0.00000 0.00000 0.00000 - C 1.90653 1.70281 3.61442 -0.06177 0.06528 -0.02273 989.20951 -569.75867 -1091.02187 -0.01552 0.00000 0.00000 0.00000 - C 2.75892 2.66095 4.49136 0.02680 -0.08121 0.00697 1578.55644 380.67643 296.81579 -0.00496 0.00000 0.00000 0.00000 - C 1.64057 1.81851 -0.06632 0.03976 -0.01561 0.00490 -655.29642 920.95805 836.55241 -0.00478 0.00000 0.00000 0.00000 - C 2.53971 2.69208 0.85770 0.00280 -0.02734 -0.01928 1060.90909 -1275.71987 2625.46088 -0.00138 0.00000 0.00000 0.00000 - C 1.72808 3.63482 1.72700 0.02236 -0.01103 0.01261 -67.20760 35.31054 -1252.67874 0.01006 0.00000 0.00000 0.00000 - C 2.69763 4.43550 2.62183 -0.03830 0.04564 0.03490 689.87012 -811.83523 -847.58587 -0.00292 0.00000 0.00000 0.00000 - C 3.41769 1.78076 1.74833 0.03408 0.03119 0.00620 -495.51104 -581.57845 -533.53165 -0.01552 0.00000 0.00000 0.00000 - C 4.34990 2.78146 2.60755 0.02312 -0.09745 0.01505 75.92762 978.76639 250.68303 -0.00708 0.00000 0.00000 0.00000 - C 3.51791 -0.01351 0.03901 0.01007 0.05615 -0.05468 -1910.26058 203.27825 1460.46671 0.01572 0.00000 0.00000 0.00000 - C 4.38977 0.93258 0.85227 0.00755 -0.00371 0.02645 -2102.07079 -991.98502 -339.06644 0.00710 0.00000 0.00000 0.00000 -16 -time= 753.000 (fs) Energy= -92.28552 (Hartree) Temperature= 1179.153 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00230 3.50619 3.58937 0.00581 0.01535 0.02458 -512.38381 992.45785 -515.48207 0.00008 0.00000 0.00000 0.00000 - C 0.91101 4.43494 4.51214 0.03949 -0.01519 -0.07116 -107.27344 82.96389 -202.38489 0.00831 0.00000 0.00000 0.00000 - C 0.17041 1.77351 1.82227 -0.05887 0.01197 0.02728 653.54764 435.59152 -641.67676 -0.00092 0.00000 0.00000 0.00000 - C 0.98231 2.73080 2.69728 0.01466 -0.04247 0.00592 -319.67811 2.84372 1412.76078 -0.00460 0.00000 0.00000 0.00000 - C 1.89651 -0.07227 1.78082 -0.08245 0.05958 0.01267 796.76773 473.14324 258.86512 -0.00096 0.00000 0.00000 0.00000 - C 2.69636 0.81955 2.69050 0.02450 -0.00431 -0.00438 52.55467 -118.85248 -1759.41285 0.01990 0.00000 0.00000 0.00000 - C 1.91387 1.69982 3.60257 -0.07156 0.06400 -0.01259 733.57773 -299.72169 -1185.17425 -0.01866 0.00000 0.00000 0.00000 - C 2.77581 2.66140 4.49461 0.00770 -0.08418 0.00932 1689.11032 45.03649 325.47201 -0.00573 0.00000 0.00000 0.00000 - C 1.63566 1.82707 -0.05776 0.04642 -0.02379 0.00252 -491.14406 856.53280 856.62213 -0.00357 0.00000 0.00000 0.00000 - C 2.55043 2.67819 0.88316 -0.00997 -0.01187 -0.04687 1072.24919 -1388.65434 2545.58457 0.00224 0.00000 0.00000 0.00000 - C 1.72833 3.63472 1.71500 0.01819 -0.01963 0.03288 24.97345 -10.16843 -1200.70508 0.00859 0.00000 0.00000 0.00000 - C 2.70295 4.42927 2.61479 -0.04802 0.05737 0.03465 531.26126 -623.01482 -703.47822 -0.00518 0.00000 0.00000 0.00000 - C 3.41414 1.77623 1.74325 0.04553 0.02982 0.01480 -354.86721 -452.48610 -508.07399 -0.01382 0.00000 0.00000 0.00000 - C 4.35161 2.78722 2.61067 0.01925 -0.09377 0.02184 171.27621 575.97958 312.74686 -0.01264 0.00000 0.00000 0.00000 - C 3.49922 -0.00916 0.05135 0.02567 0.05077 -0.07190 -1868.85372 435.56702 1234.22486 0.01975 0.00000 0.00000 0.00000 - C 4.36906 0.92251 0.84997 0.02489 0.00615 0.02154 -2071.11785 -1007.21825 -229.88824 0.00719 0.00000 0.00000 0.00000 -16 -time= 754.000 (fs) Energy= -92.27604 (Hartree) Temperature= 1058.800 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00258 3.51675 3.58523 0.01012 0.00217 0.03237 -488.68741 1055.97325 -414.12012 -0.00243 0.00000 0.00000 0.00000 - C 0.91157 4.43514 4.50718 0.03804 -0.00908 -0.07001 55.66344 20.21979 -496.87533 0.00797 0.00000 0.00000 0.00000 - C 0.17451 1.77836 1.81698 -0.05432 0.00388 0.03575 409.82251 485.14434 -529.17915 0.00068 0.00000 0.00000 0.00000 - C 0.97972 2.72908 2.71165 0.01966 -0.03422 -0.00909 -259.40290 -172.69238 1436.93989 -0.00245 0.00000 0.00000 0.00000 - C 1.90107 -0.06508 1.78393 -0.08237 0.04390 0.00251 455.55513 719.51917 310.96878 -0.00106 0.00000 0.00000 0.00000 - C 2.69790 0.81819 2.67272 0.02056 0.00308 0.00788 153.53173 -136.61353 -1777.81012 0.02039 0.00000 0.00000 0.00000 - C 1.91824 1.69947 3.59019 -0.07715 0.05952 -0.00352 437.41017 -35.04921 -1237.51703 -0.02158 0.00000 0.00000 0.00000 - C 2.79302 2.65837 4.49825 -0.01394 -0.08007 0.01117 1720.63916 -302.97637 363.74012 -0.00593 0.00000 0.00000 0.00000 - C 1.63267 1.83465 -0.04909 0.05225 -0.03174 0.00007 -299.51940 758.23718 866.75722 -0.00173 0.00000 0.00000 0.00000 - C 2.56074 2.66381 0.90667 -0.02303 0.00569 -0.07231 1030.71828 -1437.69463 2351.50250 0.00474 0.00000 0.00000 0.00000 - C 1.72933 3.63381 1.70435 0.01396 -0.02698 0.05138 99.84153 -91.28547 -1065.03632 0.00722 0.00000 0.00000 0.00000 - C 2.70627 4.42541 2.60919 -0.05535 0.06711 0.03289 332.38388 -385.76102 -560.51065 -0.00700 0.00000 0.00000 0.00000 - C 3.41247 1.77294 1.73878 0.05696 0.02485 0.02355 -166.95257 -329.12293 -447.16059 -0.01111 0.00000 0.00000 0.00000 - C 4.35411 2.78911 2.61470 0.01500 -0.08570 0.02667 250.53663 188.32559 402.77802 -0.01758 0.00000 0.00000 0.00000 - C 3.48159 -0.00270 0.06072 0.03947 0.04135 -0.08487 -1763.02288 645.52766 936.64688 0.02231 0.00000 0.00000 0.00000 - C 4.34937 0.91269 0.84856 0.04108 0.01631 0.01664 -1968.51730 -981.75144 -141.12411 0.00756 0.00000 0.00000 0.00000 -16 -time= 755.000 (fs) Energy= -92.26683 (Hartree) Temperature= 933.682 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00706 3.52740 3.58242 0.01501 -0.01074 0.03728 -447.08147 1064.93298 -280.54162 -0.00462 0.00000 0.00000 0.00000 - C 0.91370 4.43497 4.49931 0.03383 -0.00184 -0.06411 212.70862 -17.35682 -786.61019 0.00713 0.00000 0.00000 0.00000 - C 0.17636 1.78337 1.81316 -0.04746 -0.00630 0.04132 185.00271 501.15532 -381.65980 0.00214 0.00000 0.00000 0.00000 - C 0.97794 2.72593 2.72564 0.02194 -0.02527 -0.02235 -178.37800 -314.18155 1399.07620 -0.00025 0.00000 0.00000 0.00000 - C 1.90222 -0.05607 1.78714 -0.07942 0.02476 -0.00830 114.73204 900.99997 321.05166 -0.00124 0.00000 0.00000 0.00000 - C 2.70028 0.81695 2.65527 0.01513 0.01242 0.02102 238.28874 -123.90061 -1745.50343 0.02012 0.00000 0.00000 0.00000 - C 1.91942 1.70158 3.57767 -0.07844 0.05229 0.00449 118.18911 211.01090 -1252.35317 -0.02427 0.00000 0.00000 0.00000 - C 2.80964 2.65203 4.50235 -0.03627 -0.06919 0.01076 1662.77584 -634.04706 409.64837 -0.00555 0.00000 0.00000 0.00000 - C 1.63183 1.84092 -0.04042 0.05721 -0.03882 -0.00276 -83.73023 626.98892 866.77747 0.00091 0.00000 0.00000 0.00000 - C 2.57009 2.64967 0.92719 -0.03506 0.02380 -0.09355 935.24180 -1414.20171 2052.25227 0.00572 0.00000 0.00000 0.00000 - C 1.73090 3.63178 1.69582 0.00979 -0.03248 0.06676 157.30793 -202.83427 -852.87861 0.00596 0.00000 0.00000 0.00000 - C 2.70730 4.42433 2.60494 -0.06018 0.07447 0.03004 103.29685 -108.28623 -424.81532 -0.00849 0.00000 0.00000 0.00000 - C 3.41315 1.77068 1.73528 0.06731 0.01737 0.03171 68.30872 -226.40496 -350.08163 -0.00750 0.00000 0.00000 0.00000 - C 4.35724 2.78744 2.61983 0.01057 -0.07440 0.02904 312.31965 -166.03791 512.76607 -0.02141 0.00000 0.00000 0.00000 - C 3.46559 0.00546 0.06658 0.05035 0.02813 -0.09238 -1600.06513 816.49288 585.48968 0.02311 0.00000 0.00000 0.00000 - C 4.33138 0.90355 0.84783 0.05582 0.02610 0.01190 -1798.91718 -914.32986 -72.61796 0.00823 0.00000 0.00000 0.00000 -16 -time= 756.000 (fs) Energy= -92.25927 (Hartree) Temperature= 821.136 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01091 3.53760 3.58116 0.01970 -0.02248 0.03892 -385.05284 1020.46456 -126.63356 -0.00645 0.00000 0.00000 0.00000 - C 0.91722 4.43472 4.48879 0.02755 0.00543 -0.05389 352.53957 -25.02691 -1051.89400 0.00619 0.00000 0.00000 0.00000 - C 0.17625 1.78812 1.81105 -0.03884 -0.01760 0.04422 -11.27053 475.01170 -211.05360 0.00333 0.00000 0.00000 0.00000 - C 0.97706 2.72175 2.73870 0.02153 -0.01598 -0.03350 -87.70382 -418.75467 1306.43151 0.00181 0.00000 0.00000 0.00000 - C 1.90008 -0.04604 1.79001 -0.07418 0.00429 -0.01836 -213.67235 1003.30314 286.50689 -0.00158 0.00000 0.00000 0.00000 - C 2.70329 0.81622 2.63868 0.00887 0.02227 0.03407 300.78931 -72.62215 -1658.82763 0.01943 0.00000 0.00000 0.00000 - C 1.91736 1.70585 3.56533 -0.07573 0.04283 0.01170 -206.15262 427.13600 -1234.02464 -0.02637 0.00000 0.00000 0.00000 - C 2.82477 2.64283 4.50689 -0.05769 -0.05254 0.00701 1512.77926 -920.18180 453.92643 -0.00481 0.00000 0.00000 0.00000 - C 1.63336 1.84559 -0.03187 0.06113 -0.04438 -0.00628 152.77354 466.42409 855.13517 0.00384 0.00000 0.00000 0.00000 - C 2.57800 2.63651 0.94385 -0.04436 0.04067 -0.10871 790.26116 -1315.88192 1665.25607 0.00540 0.00000 0.00000 0.00000 - C 1.73288 3.62841 1.69005 0.00558 -0.03564 0.07827 197.76436 -337.21332 -577.08795 0.00474 0.00000 0.00000 0.00000 - C 2.70585 4.42633 2.60193 -0.06249 0.07893 0.02664 -145.53904 199.52255 -300.81918 -0.00962 0.00000 0.00000 0.00000 - C 3.41662 1.76913 1.73309 0.07530 0.00901 0.03822 346.58077 -154.68437 -219.21217 -0.00339 0.00000 0.00000 0.00000 - C 4.36080 2.78271 2.62616 0.00612 -0.06092 0.02877 356.00024 -473.72848 632.61469 -0.02381 0.00000 0.00000 0.00000 - C 3.45167 0.01479 0.06861 0.05795 0.01183 -0.09382 -1391.92250 932.70955 203.30857 0.02238 0.00000 0.00000 0.00000 - C 4.31570 0.89548 0.84760 0.06894 0.03478 0.00743 -1568.17450 -806.47797 -23.62661 0.00890 0.00000 0.00000 0.00000 -16 -time= 757.000 (fs) Energy= -92.25462 (Hartree) Temperature= 738.857 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01394 3.54688 3.58150 0.02331 -0.03214 0.03725 -303.44224 927.40351 34.09413 -0.00805 0.00000 0.00000 0.00000 - C 0.92189 4.43469 4.47604 0.01990 0.01159 -0.03997 466.60303 -2.69806 -1274.88662 0.00539 0.00000 0.00000 0.00000 - C 0.17453 1.79215 1.81076 -0.02928 -0.02874 0.04472 -171.70688 402.10629 -28.41473 0.00413 0.00000 0.00000 0.00000 - C 0.97707 2.71690 2.75038 0.01865 -0.00675 -0.04247 1.48858 -484.93626 1167.75626 0.00362 0.00000 0.00000 0.00000 - C 1.89488 -0.03583 1.79211 -0.06700 -0.01546 -0.02655 -520.20291 1020.92435 210.39733 -0.00208 0.00000 0.00000 0.00000 - C 2.70667 0.81642 2.62350 0.00219 0.03097 0.04610 337.61244 19.32937 -1518.16082 0.01861 0.00000 0.00000 0.00000 - C 1.91217 1.71189 3.55347 -0.06937 0.03155 0.01850 -519.09238 604.08663 -1185.81513 -0.02735 0.00000 0.00000 0.00000 - C 2.83752 2.63146 4.51171 -0.07684 -0.03187 -0.00023 1274.41713 -1137.54960 482.71962 -0.00400 0.00000 0.00000 0.00000 - C 1.63741 1.84842 -0.02358 0.06369 -0.04780 -0.01068 405.68569 282.81948 828.99624 0.00668 0.00000 0.00000 0.00000 - C 2.58407 2.62504 0.95600 -0.04935 0.05468 -0.11667 607.03380 -1147.85707 1215.62586 0.00417 0.00000 0.00000 0.00000 - C 1.73509 3.62356 1.68751 0.00129 -0.03628 0.08527 220.98761 -484.71567 -253.64090 0.00345 0.00000 0.00000 0.00000 - C 2.70181 4.43158 2.60002 -0.06220 0.07999 0.02318 -403.75245 525.72794 -190.84021 -0.01038 0.00000 0.00000 0.00000 - C 3.42320 1.76795 1.73247 0.07942 0.00168 0.04206 658.06358 -117.57818 -61.38131 0.00069 0.00000 0.00000 0.00000 - C 4.36461 2.77545 2.63367 0.00192 -0.04635 0.02606 381.45264 -725.74267 751.39731 -0.02467 0.00000 0.00000 0.00000 - C 3.44015 0.02461 0.06676 0.06239 -0.00602 -0.08941 -1152.14856 981.48524 -184.77497 0.02053 0.00000 0.00000 0.00000 - C 4.30287 0.88885 0.84767 0.08012 0.04139 0.00330 -1282.99907 -662.80531 6.92796 0.00927 0.00000 0.00000 0.00000 -16 -time= 758.000 (fs) Energy= -92.25379 (Hartree) Temperature= 701.735 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01601 3.55482 3.58338 0.02528 -0.03909 0.03249 -206.77774 794.41500 187.99453 -0.00954 0.00000 0.00000 0.00000 - C 0.92738 4.43514 4.46164 0.01155 0.01562 -0.02317 549.16461 45.10853 -1440.25557 0.00488 0.00000 0.00000 0.00000 - C 0.17161 1.79498 1.81233 -0.01984 -0.03826 0.04300 -292.46564 283.14377 156.36527 0.00455 0.00000 0.00000 0.00000 - C 0.97786 2.71177 2.76030 0.01362 0.00208 -0.04935 78.89456 -512.94550 992.03776 0.00506 0.00000 0.00000 0.00000 - C 1.88691 -0.02626 1.79312 -0.05794 -0.03265 -0.03204 -796.89827 956.90350 100.49596 -0.00253 0.00000 0.00000 0.00000 - C 2.71014 0.81789 2.61022 -0.00468 0.03707 0.05625 346.96104 147.25578 -1327.67458 0.01771 0.00000 0.00000 0.00000 - C 1.90412 1.71923 3.54238 -0.05999 0.01901 0.02527 -805.59026 734.39353 -1109.44552 -0.02686 0.00000 0.00000 0.00000 - C 2.84709 2.61876 4.51653 -0.09284 -0.00933 -0.01002 957.01785 -1269.43580 481.66668 -0.00343 0.00000 0.00000 0.00000 - C 1.64411 1.84927 -0.01573 0.06438 -0.04860 -0.01617 669.30602 85.09035 784.70844 0.00898 0.00000 0.00000 0.00000 - C 2.58810 2.61582 0.96333 -0.04870 0.06453 -0.11671 403.28349 -921.91916 733.13615 0.00237 0.00000 0.00000 0.00000 - C 1.73736 3.61721 1.68850 -0.00324 -0.03429 0.08750 226.62724 -634.83759 98.81125 0.00210 0.00000 0.00000 0.00000 - C 2.69520 4.44015 2.59907 -0.05913 0.07714 0.02015 -660.62846 856.34664 -95.12661 -0.01077 0.00000 0.00000 0.00000 - C 3.43307 1.76685 1.73360 0.07855 -0.00308 0.04251 986.72014 -110.73250 112.41774 0.00439 0.00000 0.00000 0.00000 - C 4.36851 2.76628 2.64226 -0.00177 -0.03167 0.02127 389.70900 -917.49460 859.01718 -0.02399 0.00000 0.00000 0.00000 - C 3.43121 0.03417 0.06122 0.06421 -0.02351 -0.07999 -893.90267 956.49533 -554.58227 0.01794 0.00000 0.00000 0.00000 - C 4.29336 0.88394 0.84787 0.08908 0.04526 -0.00051 -951.42092 -491.78728 20.43360 0.00914 0.00000 0.00000 0.00000 -16 -time= 759.000 (fs) Energy= -92.25704 (Hartree) Temperature= 717.861 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01703 3.56115 3.58660 0.02531 -0.04305 0.02502 -101.87624 632.71819 322.19636 -0.01082 0.00000 0.00000 0.00000 - C 0.93335 4.43624 4.44628 0.00307 0.01687 -0.00448 597.30709 109.64478 -1536.19008 0.00470 0.00000 0.00000 0.00000 - C 0.16787 1.79623 1.81567 -0.01147 -0.04467 0.03898 -374.10969 124.87941 334.03671 0.00454 0.00000 0.00000 0.00000 - C 0.97922 2.70672 2.76818 0.00691 0.01004 -0.05416 135.60139 -504.41450 787.85863 0.00616 0.00000 0.00000 0.00000 - C 1.87655 -0.01804 1.79279 -0.04701 -0.04591 -0.03448 -1036.09458 821.84346 -32.11375 -0.00267 0.00000 0.00000 0.00000 - C 2.71342 0.82089 2.59927 -0.01153 0.03955 0.06385 327.97209 300.45133 -1095.24696 0.01671 0.00000 0.00000 0.00000 - C 1.89358 1.72736 3.53233 -0.04815 0.00569 0.03230 -1053.25849 812.92456 -1005.07068 -0.02471 0.00000 0.00000 0.00000 - C 2.85282 2.60568 4.52093 -0.10505 0.01272 -0.02086 573.55132 -1308.06918 440.12709 -0.00331 0.00000 0.00000 0.00000 - C 1.65347 1.84811 -0.00856 0.06268 -0.04655 -0.02273 935.84539 -115.91508 717.72168 0.01031 0.00000 0.00000 0.00000 - C 2.59012 2.60926 0.96584 -0.04189 0.06965 -0.10899 202.31241 -655.16888 250.48110 0.00014 0.00000 0.00000 0.00000 - C 1.73949 3.60945 1.69310 -0.00788 -0.02966 0.08491 213.59803 -776.65114 460.47571 0.00080 0.00000 0.00000 0.00000 - C 2.68616 4.45190 2.59895 -0.05320 0.06992 0.01794 -904.70750 1175.22224 -11.92286 -0.01085 0.00000 0.00000 0.00000 - C 3.44619 1.76561 1.73648 0.07214 -0.00440 0.03928 1311.88178 -123.53054 288.05091 0.00749 0.00000 0.00000 0.00000 - C 4.37234 2.75579 2.65173 -0.00455 -0.01747 0.01487 382.77118 -1048.47448 946.83445 -0.02189 0.00000 0.00000 0.00000 - C 3.42493 0.04276 0.05236 0.06390 -0.03866 -0.06673 -628.03944 859.24847 -885.42138 0.01494 0.00000 0.00000 0.00000 - C 4.28753 0.88089 0.84805 0.09532 0.04582 -0.00412 -582.75474 -304.70863 18.18307 0.00845 0.00000 0.00000 0.00000 -16 -time= 760.000 (fs) Energy= -92.26378 (Hartree) Temperature= 785.178 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01700 3.56570 3.59085 0.02333 -0.04389 0.01551 3.14699 454.74608 425.49929 -0.01172 0.00000 0.00000 0.00000 - C 0.93946 4.43803 4.43073 -0.00502 0.01511 0.01511 610.37045 179.43843 -1554.85954 0.00484 0.00000 0.00000 0.00000 - C 0.16365 1.79563 1.82062 -0.00525 -0.04683 0.03241 -421.17866 -59.78941 495.02762 0.00398 0.00000 0.00000 0.00000 - C 0.98086 2.70209 2.77382 -0.00102 0.01670 -0.05689 164.53580 -462.86075 563.75510 0.00703 0.00000 0.00000 0.00000 - C 1.86425 -0.01172 1.79105 -0.03436 -0.05450 -0.03393 -1230.10693 632.06912 -174.82653 -0.00239 0.00000 0.00000 0.00000 - C 2.71622 0.82553 2.59095 -0.01821 0.03810 0.06848 280.67176 463.99882 -831.42341 0.01565 0.00000 0.00000 0.00000 - C 1.88106 1.73573 3.52361 -0.03454 -0.00769 0.03941 -1251.99145 836.48411 -871.69921 -0.02102 0.00000 0.00000 0.00000 - C 2.85422 2.59313 4.52447 -0.11283 0.03231 -0.03104 139.58710 -1255.43995 353.72676 -0.00368 0.00000 0.00000 0.00000 - C 1.66542 1.84502 -0.00232 0.05807 -0.04158 -0.02999 1195.35749 -308.37349 623.60595 0.01047 0.00000 0.00000 0.00000 - C 2.59042 2.60559 0.96384 -0.02935 0.07024 -0.09441 29.48422 -367.16376 -200.30126 -0.00234 0.00000 0.00000 0.00000 - C 1.74131 3.60046 1.70122 -0.01247 -0.02247 0.07753 181.38691 -899.24441 811.36528 -0.00036 0.00000 0.00000 0.00000 - C 2.67491 4.46654 2.59958 -0.04425 0.05806 0.01676 -1124.29829 1464.31702 62.11040 -0.01065 0.00000 0.00000 0.00000 - C 3.46229 1.76419 1.74098 0.06051 -0.00236 0.03284 1610.51204 -141.69836 450.30792 0.00991 0.00000 0.00000 0.00000 - C 4.37598 2.74458 2.66181 -0.00615 -0.00436 0.00730 364.30885 -1120.69298 1008.17021 -0.01873 0.00000 0.00000 0.00000 - C 3.42130 0.04976 0.04075 0.06172 -0.04989 -0.05099 -363.48814 699.44016 -1161.46495 0.01174 0.00000 0.00000 0.00000 - C 4.28565 0.87974 0.84806 0.09857 0.04292 -0.00751 -188.29812 -115.23064 1.00638 0.00728 0.00000 0.00000 0.00000 -16 -time= 761.000 (fs) Energy= -92.27263 (Hartree) Temperature= 890.550 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01600 3.56843 3.59575 0.01971 -0.04168 0.00462 99.94050 273.32067 489.45836 -0.01207 0.00000 0.00000 0.00000 - C 0.94535 4.44045 4.41580 -0.01225 0.01042 0.03439 589.93137 241.94294 -1492.56003 0.00511 0.00000 0.00000 0.00000 - C 0.15923 1.79309 1.82691 -0.00187 -0.04410 0.02311 -442.58547 -253.38741 628.87981 0.00275 0.00000 0.00000 0.00000 - C 0.98247 2.69816 2.77710 -0.00969 0.02141 -0.05737 160.65200 -393.77592 328.40873 0.00777 0.00000 0.00000 0.00000 - C 1.85053 -0.00765 1.78789 -0.02056 -0.05842 -0.03092 -1371.87051 406.78677 -315.24999 -0.00166 0.00000 0.00000 0.00000 - C 2.71828 0.83175 2.58547 -0.02430 0.03297 0.07005 205.71161 621.54540 -548.45210 0.01446 0.00000 0.00000 0.00000 - C 1.86712 1.74377 3.51652 -0.01983 -0.02022 0.04648 -1394.45967 804.72768 -708.92625 -0.01601 0.00000 0.00000 0.00000 - C 2.85095 2.58191 4.52672 -0.11555 0.04794 -0.03915 -326.58178 -1121.81734 225.25666 -0.00446 0.00000 0.00000 0.00000 - C 1.67978 1.84022 0.00267 0.05023 -0.03377 -0.03727 1435.78482 -480.23639 499.44630 0.00975 0.00000 0.00000 0.00000 - C 2.58950 2.60483 0.95793 -0.01250 0.06718 -0.07455 -91.54210 -76.72178 -590.78127 -0.00468 0.00000 0.00000 0.00000 - C 1.74261 3.59053 1.71253 -0.01677 -0.01312 0.06570 130.14836 -992.12373 1131.77835 -0.00133 0.00000 0.00000 0.00000 - C 2.66185 4.48359 2.60089 -0.03235 0.04159 0.01656 -1306.92015 1704.40137 131.24321 -0.01018 0.00000 0.00000 0.00000 - C 3.48090 1.76268 1.74684 0.04489 0.00214 0.02423 1861.00379 -151.42697 585.95333 0.01190 0.00000 0.00000 0.00000 - C 4.37937 2.73320 2.67219 -0.00630 0.00725 -0.00116 339.19351 -1138.67629 1038.18727 -0.01536 0.00000 0.00000 0.00000 - C 3.42022 0.05469 0.02702 0.05777 -0.05640 -0.03381 -107.98390 493.19023 -1372.42569 0.00844 0.00000 0.00000 0.00000 - C 4.28784 0.88036 0.84776 0.09865 0.03665 -0.01055 219.57761 62.25078 -30.21668 0.00557 0.00000 0.00000 0.00000 -16 -time= 762.000 (fs) Energy= -92.28182 (Hartree) Temperature= 1012.376 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01418 3.56944 3.60083 0.01495 -0.03675 -0.00680 181.61577 101.01719 508.46319 -0.01169 0.00000 0.00000 0.00000 - C 0.95075 4.44330 4.40230 -0.01840 0.00342 0.05218 539.45241 285.07778 -1350.45899 0.00497 0.00000 0.00000 0.00000 - C 0.15473 1.78874 1.83415 -0.00157 -0.03648 0.01119 -450.11177 -435.67820 724.32673 0.00104 0.00000 0.00000 0.00000 - C 0.98368 2.69510 2.77801 -0.01852 0.02369 -0.05545 120.78853 -305.20421 91.10676 0.00853 0.00000 0.00000 0.00000 - C 1.83596 -0.00600 1.78346 -0.00637 -0.05804 -0.02602 -1456.70584 165.27832 -443.18790 -0.00049 0.00000 0.00000 0.00000 - C 2.71933 0.83933 2.58288 -0.02939 0.02497 0.06869 105.42720 757.90324 -258.92504 0.01291 0.00000 0.00000 0.00000 - C 1.85236 1.75099 3.51135 -0.00480 -0.03096 0.05293 -1476.24373 721.17977 -516.82849 -0.01019 0.00000 0.00000 0.00000 - C 2.84291 2.57267 4.52735 -0.11293 0.05893 -0.04448 -804.13344 -923.56416 63.31399 -0.00543 0.00000 0.00000 0.00000 - C 1.69621 1.83402 0.00613 0.03900 -0.02359 -0.04323 1643.64740 -619.81581 345.25439 0.00878 0.00000 0.00000 0.00000 - C 2.58807 2.60684 0.94894 0.00666 0.06155 -0.05143 -143.04752 201.09042 -899.11343 -0.00674 0.00000 0.00000 0.00000 - C 1.74322 3.58007 1.72657 -0.02018 -0.00208 0.05003 61.01244 -1046.33343 1403.31014 -0.00201 0.00000 0.00000 0.00000 - C 2.64744 4.50235 2.60288 -0.01796 0.02113 0.01707 -1440.46802 1876.37904 199.60432 -0.00973 0.00000 0.00000 0.00000 - C 3.50137 1.76125 1.75370 0.02677 0.00775 0.01465 2046.77188 -142.52052 686.04605 0.01364 0.00000 0.00000 0.00000 - C 4.38251 2.72211 2.68252 -0.00488 0.01694 -0.01009 313.32589 -1108.68086 1033.31320 -0.01255 0.00000 0.00000 0.00000 - C 3.42153 0.05729 0.01190 0.05201 -0.05799 -0.01619 131.04358 260.05264 -1512.28720 0.00554 0.00000 0.00000 0.00000 - C 4.29412 0.88250 0.84702 0.09543 0.02762 -0.01294 627.62524 213.81877 -73.93772 0.00341 0.00000 0.00000 0.00000 -16 -time= 763.000 (fs) Energy= -92.28955 (Hartree) Temperature= 1126.310 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01174 3.56893 3.60564 0.00952 -0.02952 -0.01806 243.46802 -50.96427 480.31664 -0.01059 0.00000 0.00000 0.00000 - C 0.95538 4.44629 4.39095 -0.02316 -0.00509 0.06728 463.42594 299.19677 -1134.75754 0.00418 0.00000 0.00000 0.00000 - C 0.15016 1.78287 1.84186 -0.00421 -0.02469 -0.00271 -456.56020 -586.55007 770.56655 -0.00106 0.00000 0.00000 0.00000 - C 0.98412 2.69303 2.77663 -0.02708 0.02299 -0.05082 44.26863 -207.28667 -138.17237 0.00942 0.00000 0.00000 0.00000 - C 1.82113 -0.00675 1.77795 0.00740 -0.05403 -0.01996 -1482.97642 -74.70985 -550.77949 0.00080 0.00000 0.00000 0.00000 - C 2.71917 0.84794 2.58313 -0.03291 0.01508 0.06469 -16.05400 861.10819 25.05553 0.01094 0.00000 0.00000 0.00000 - C 1.83740 1.75692 3.50837 0.00972 -0.03892 0.05811 -1496.03951 593.14437 -298.01241 -0.00426 0.00000 0.00000 0.00000 - C 2.83020 2.56587 4.52615 -0.10513 0.06533 -0.04679 -1271.01212 -679.93836 -120.61862 -0.00616 0.00000 0.00000 0.00000 - C 1.71426 1.82685 0.00779 0.02457 -0.01152 -0.04626 1804.94475 -717.36957 166.48170 0.00810 0.00000 0.00000 0.00000 - C 2.58692 2.61139 0.93782 0.02601 0.05435 -0.02712 -115.47967 455.53669 -1111.79117 -0.00852 0.00000 0.00000 0.00000 - C 1.74299 3.56952 1.74267 -0.02212 0.00994 0.03131 -22.37793 -1054.96519 1610.11603 -0.00230 0.00000 0.00000 0.00000 - C 2.63229 4.52199 2.60559 -0.00153 -0.00253 0.01735 -1514.67830 1963.70158 270.16712 -0.00943 0.00000 0.00000 0.00000 - C 3.52294 1.76015 1.76117 0.00783 0.01317 0.00520 2157.50338 -110.48635 746.60126 0.01458 0.00000 0.00000 0.00000 - C 4.38544 2.71172 2.69244 -0.00189 0.02431 -0.01916 293.20693 -1038.66891 991.55759 -0.01030 0.00000 0.00000 0.00000 - C 3.42499 0.05749 -0.00389 0.04445 -0.05506 0.00110 346.11940 20.27329 -1579.24289 0.00318 0.00000 0.00000 0.00000 - C 4.30434 0.88578 0.84575 0.08886 0.01657 -0.01419 1022.24109 327.97835 -127.48793 0.00142 0.00000 0.00000 0.00000 -16 -time= 764.000 (fs) Energy= -92.29449 (Hartree) Temperature= 1211.276 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00892 3.56720 3.60969 0.00396 -0.02049 -0.02833 282.72860 -173.11148 405.66190 -0.00899 0.00000 0.00000 0.00000 - C 0.95906 4.44907 4.38239 -0.02655 -0.01393 0.07851 367.57740 278.05002 -856.55853 0.00284 0.00000 0.00000 0.00000 - C 0.14542 1.77598 1.84945 -0.00914 -0.01012 -0.01755 -474.03882 -688.72292 759.35150 -0.00391 0.00000 0.00000 0.00000 - C 0.98344 2.69191 2.77315 -0.03485 0.01910 -0.04336 -67.75966 -112.33486 -348.26923 0.01060 0.00000 0.00000 0.00000 - C 1.80661 -0.00973 1.77162 0.01972 -0.04719 -0.01311 -1452.45376 -298.21451 -633.29183 0.00179 0.00000 0.00000 0.00000 - C 2.71765 0.85717 2.58606 -0.03436 0.00439 0.05842 -152.21818 923.36017 292.52512 0.00879 0.00000 0.00000 0.00000 - C 1.82284 1.76124 3.50779 0.02282 -0.04320 0.06114 -1455.92535 432.13449 -57.75208 0.00096 0.00000 0.00000 0.00000 - C 2.81314 2.56177 4.52301 -0.09275 0.06767 -0.04647 -1705.76933 -409.91239 -314.07951 -0.00607 0.00000 0.00000 0.00000 - C 1.73333 1.81920 0.00754 0.00728 0.00194 -0.04493 1906.46436 -765.09471 -24.77823 0.00803 0.00000 0.00000 0.00000 - C 2.58684 2.61819 0.92558 0.04357 0.04615 -0.00348 -8.02641 680.16660 -1223.89614 -0.00954 0.00000 0.00000 0.00000 - C 1.74185 3.55938 1.76006 -0.02202 0.02248 0.01035 -113.92868 -1013.96039 1739.56496 -0.00255 0.00000 0.00000 0.00000 - C 2.61708 4.54152 2.60900 0.01635 -0.02832 0.01649 -1521.10442 1953.12894 341.92296 -0.00881 0.00000 0.00000 0.00000 - C 3.54484 1.75959 1.76885 -0.01043 0.01729 -0.00338 2189.77679 -56.13291 768.09814 0.01423 0.00000 0.00000 0.00000 - C 4.38829 2.70234 2.70156 0.00248 0.02913 -0.02803 285.32774 -938.27988 912.35936 -0.00844 0.00000 0.00000 0.00000 - C 3.43029 0.05542 -0.01964 0.03534 -0.04850 0.01741 529.79770 -207.47510 -1574.69772 0.00099 0.00000 0.00000 0.00000 - C 4.31824 0.88974 0.84388 0.07897 0.00442 -0.01382 1389.55203 396.39893 -186.16066 0.00008 0.00000 0.00000 0.00000 -16 -time= 765.000 (fs) Energy= -92.29601 (Hartree) Temperature= 1254.169 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00593 3.56462 3.61258 -0.00129 -0.01028 -0.03689 298.99766 -258.01959 288.57118 -0.00715 0.00000 0.00000 0.00000 - C 0.96164 4.45128 4.37707 -0.02848 -0.02210 0.08497 257.70046 220.23913 -531.92161 0.00099 0.00000 0.00000 0.00000 - C 0.14030 1.76868 1.85632 -0.01557 0.00551 -0.03207 -511.92186 -730.78722 686.83257 -0.00710 0.00000 0.00000 0.00000 - C 0.98132 2.69157 2.76787 -0.04151 0.01205 -0.03325 -211.96528 -33.59489 -527.51117 0.01181 0.00000 0.00000 0.00000 - C 1.79290 -0.01466 1.76475 0.02989 -0.03829 -0.00593 -1371.02901 -493.54396 -687.45987 0.00231 0.00000 0.00000 0.00000 - C 2.71471 0.86659 2.59140 -0.03348 -0.00629 0.05030 -294.39223 941.30730 534.08777 0.00668 0.00000 0.00000 0.00000 - C 1.80922 1.76377 3.50975 0.03385 -0.04325 0.06117 -1361.69459 253.30209 195.07902 0.00489 0.00000 0.00000 0.00000 - C 2.79225 2.56047 4.51794 -0.07661 0.06670 -0.04409 -2089.34572 -130.35550 -506.16517 -0.00501 0.00000 0.00000 0.00000 - C 1.75269 1.81163 0.00544 -0.01191 0.01622 -0.03814 1936.48295 -757.26936 -210.50600 0.00864 0.00000 0.00000 0.00000 - C 2.58856 2.62690 0.91320 0.05793 0.03708 0.01805 172.03225 870.76048 -1238.23833 -0.00949 0.00000 0.00000 0.00000 - C 1.73980 3.55017 1.77789 -0.01939 0.03496 -0.01167 -205.07160 -921.20836 1782.38174 -0.00279 0.00000 0.00000 0.00000 - C 2.60255 4.55988 2.61311 0.03504 -0.05511 0.01363 -1453.61459 1835.83811 410.14541 -0.00804 0.00000 0.00000 0.00000 - C 3.56631 1.75974 1.77639 -0.02687 0.01965 -0.01081 2146.56772 15.12954 754.16557 0.01271 0.00000 0.00000 0.00000 - C 4.39125 2.69416 2.70953 0.00788 0.03134 -0.03619 295.48269 -818.04365 796.50057 -0.00700 0.00000 0.00000 0.00000 - C 3.43705 0.05134 -0.03467 0.02509 -0.03921 0.03222 675.82371 -408.20535 -1502.70189 -0.00103 0.00000 0.00000 0.00000 - C 4.33540 0.89388 0.84145 0.06580 -0.00802 -0.01136 1715.94744 414.45122 -243.25979 -0.00044 0.00000 0.00000 0.00000 -16 -time= 766.000 (fs) Energy= -92.29431 (Hartree) Temperature= 1252.069 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00299 3.56161 3.61394 -0.00589 0.00050 -0.04331 293.58136 -300.76604 136.07162 -0.00508 0.00000 0.00000 0.00000 - C 0.96303 4.45256 4.37526 -0.02918 -0.02868 0.08630 139.84372 128.63176 -180.58676 -0.00131 0.00000 0.00000 0.00000 - C 0.13454 1.76159 1.86186 -0.02255 0.02044 -0.04504 -576.40530 -708.24259 554.25393 -0.00989 0.00000 0.00000 0.00000 - C 0.97749 2.69173 2.76122 -0.04674 0.00253 -0.02105 -383.67514 15.96941 -664.98448 0.01246 0.00000 0.00000 0.00000 - C 1.78042 -0.02118 1.75763 0.03733 -0.02789 0.00157 -1247.54264 -652.12121 -711.96635 0.00240 0.00000 0.00000 0.00000 - C 2.71038 0.87574 2.59882 -0.03018 -0.01624 0.04079 -432.88974 915.04494 742.07475 0.00439 0.00000 0.00000 0.00000 - C 1.79700 1.76451 3.51423 0.04230 -0.03903 0.05756 -1221.85007 74.23885 447.99964 0.00738 0.00000 0.00000 0.00000 - C 2.76819 2.56192 4.51106 -0.05770 0.06315 -0.04031 -2406.19838 145.16188 -688.44320 -0.00305 0.00000 0.00000 0.00000 - C 1.77156 1.80472 0.00176 -0.03154 0.03060 -0.02578 1887.15439 -690.44870 -368.18704 0.00992 0.00000 0.00000 0.00000 - C 2.59267 2.63714 0.90156 0.06795 0.02717 0.03626 411.44317 1023.82480 -1163.58182 -0.00874 0.00000 0.00000 0.00000 - C 1.73695 3.54240 1.79523 -0.01414 0.04675 -0.03354 -285.34882 -776.90413 1734.14390 -0.00283 0.00000 0.00000 0.00000 - C 2.58946 4.57595 2.61777 0.05363 -0.08127 0.00847 -1308.83346 1607.72632 466.52476 -0.00743 0.00000 0.00000 0.00000 - C 3.58666 1.76070 1.78348 -0.04093 0.02020 -0.01717 2035.38028 96.11249 709.49579 0.01068 0.00000 0.00000 0.00000 - C 4.39452 2.68727 2.71600 0.01383 0.03098 -0.04337 327.97052 -688.71830 646.88268 -0.00599 0.00000 0.00000 0.00000 - C 3.44484 0.04563 -0.04836 0.01426 -0.02816 0.04482 779.47107 -570.56771 -1369.47120 -0.00268 0.00000 0.00000 0.00000 - C 4.35528 0.89770 0.83855 0.04962 -0.01987 -0.00648 1987.89903 381.05824 -290.22621 -0.00022 0.00000 0.00000 0.00000 -16 -time= 767.000 (fs) Energy= -92.29036 (Hartree) Temperature= 1212.841 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00030 3.55862 3.61351 -0.00951 0.01110 -0.04701 269.23038 -299.01742 -42.91351 -0.00291 0.00000 0.00000 0.00000 - C 0.96323 4.45266 4.37702 -0.02887 -0.03301 0.08252 19.16778 9.76827 176.31183 -0.00343 0.00000 0.00000 0.00000 - C 0.12784 1.75535 1.86554 -0.02934 0.03325 -0.05564 -669.63264 -624.05348 368.09944 -0.01215 0.00000 0.00000 0.00000 - C 0.97172 2.69199 2.75370 -0.05027 -0.00833 -0.00786 -576.95778 26.12896 -751.94931 0.01233 0.00000 0.00000 0.00000 - C 1.76949 -0.02886 1.75057 0.04184 -0.01662 0.00937 -1093.23034 -767.74624 -705.40873 0.00197 0.00000 0.00000 0.00000 - C 2.70480 0.88421 2.60793 -0.02464 -0.02486 0.03040 -557.69480 847.61130 910.78943 0.00167 0.00000 0.00000 0.00000 - C 1.78653 1.76364 3.52109 0.04814 -0.03111 0.05000 -1046.96422 -87.43326 686.04380 0.00878 0.00000 0.00000 0.00000 - C 2.74174 2.56598 4.50251 -0.03675 0.05755 -0.03544 -2644.77923 405.94913 -855.03437 -0.00025 0.00000 0.00000 0.00000 - C 1.78913 1.79908 -0.00299 -0.05016 0.04403 -0.00891 1756.72925 -564.24582 -474.70983 0.01118 0.00000 0.00000 0.00000 - C 2.59959 2.64850 0.89143 0.07315 0.01644 0.05058 692.38192 1135.84592 -1013.60055 -0.00761 0.00000 0.00000 0.00000 - C 1.73351 3.53656 1.81118 -0.00652 0.05684 -0.05388 -343.81524 -583.90122 1595.56808 -0.00283 0.00000 0.00000 0.00000 - C 2.57859 4.58867 2.62279 0.07087 -0.10492 0.00154 -1087.12703 1271.40689 501.62433 -0.00665 0.00000 0.00000 0.00000 - C 3.60532 1.76249 1.78987 -0.05228 0.01898 -0.02259 1866.12217 179.33773 638.57285 0.00826 0.00000 0.00000 0.00000 - C 4.39838 2.68166 2.72067 0.01974 0.02847 -0.04912 385.11933 -560.94722 467.64418 -0.00469 0.00000 0.00000 0.00000 - C 3.45322 0.03876 -0.06020 0.00364 -0.01631 0.05471 838.42590 -687.31644 -1184.09954 -0.00416 0.00000 0.00000 0.00000 - C 4.37721 0.90068 0.83538 0.03094 -0.03055 0.00082 2193.02456 298.61289 -316.93811 0.00050 0.00000 0.00000 0.00000 -16 -time= 768.000 (fs) Energy= -92.28575 (Hartree) Temperature= 1153.608 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00200 3.55609 3.61114 -0.01208 0.02087 -0.04771 229.91158 -253.38784 -237.14565 -0.00083 0.00000 0.00000 0.00000 - C 0.96222 4.45139 4.38220 -0.02788 -0.03463 0.07425 -100.18406 -126.96822 517.63757 -0.00507 0.00000 0.00000 0.00000 - C 0.11993 1.75049 1.86692 -0.03542 0.04296 -0.06326 -790.93300 -486.84377 138.19775 -0.01352 0.00000 0.00000 0.00000 - C 0.96387 2.69191 2.74586 -0.05184 -0.01894 0.00475 -784.79663 -8.54512 -784.31759 0.01121 0.00000 0.00000 0.00000 - C 1.76029 -0.03723 1.74391 0.04329 -0.00496 0.01737 -920.25752 -836.69716 -666.55051 0.00135 0.00000 0.00000 0.00000 - C 2.69821 0.89166 2.61829 -0.01737 -0.03174 0.01947 -659.55640 744.59742 1036.60448 -0.00149 0.00000 0.00000 0.00000 - C 1.77805 1.76148 3.53001 0.05121 -0.02049 0.03869 -847.94171 -216.29544 892.90889 0.00970 0.00000 0.00000 0.00000 - C 2.71377 2.57242 4.49250 -0.01420 0.05028 -0.02961 -2796.70180 643.65329 -1001.44591 0.00245 0.00000 0.00000 0.00000 - C 1.80462 1.79525 -0.00810 -0.06600 0.05521 0.01033 1549.35347 -382.44820 -511.41730 0.01186 0.00000 0.00000 0.00000 - C 2.60954 2.66053 0.88338 0.07351 0.00531 0.06078 994.84627 1203.55397 -804.34571 -0.00621 0.00000 0.00000 0.00000 - C 1.72980 3.53307 1.82491 0.00267 0.06421 -0.07114 -370.77396 -349.12421 1372.93521 -0.00305 0.00000 0.00000 0.00000 - C 2.57065 4.59704 2.62787 0.08532 -0.12394 -0.00596 -794.11163 837.36129 508.14244 -0.00545 0.00000 0.00000 0.00000 - C 3.62182 1.76507 1.79532 -0.06072 0.01628 -0.02719 1649.95284 257.56658 545.28713 0.00572 0.00000 0.00000 0.00000 - C 4.40304 2.67723 2.72332 0.02481 0.02429 -0.05307 466.75185 -443.48895 264.69979 -0.00279 0.00000 0.00000 0.00000 - C 3.46176 0.03121 -0.06978 -0.00588 -0.00454 0.06139 853.48981 -754.99616 -957.77961 -0.00548 0.00000 0.00000 0.00000 - C 4.40041 0.90240 0.83225 0.01070 -0.03963 0.01040 2320.95091 172.06251 -313.41099 0.00160 0.00000 0.00000 0.00000 -16 -time= 769.000 (fs) Energy= -92.28237 (Hartree) Temperature= 1097.965 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00380 3.55441 3.60679 -0.01349 0.02905 -0.04542 179.91445 -167.23389 -434.27661 0.00104 0.00000 0.00000 0.00000 - C 0.96007 4.44869 4.39045 -0.02652 -0.03321 0.06242 -215.47024 -270.29442 824.77697 -0.00618 0.00000 0.00000 0.00000 - C 0.11056 1.74739 1.86569 -0.04051 0.04894 -0.06783 -937.42335 -309.37018 -123.21146 -0.01339 0.00000 0.00000 0.00000 - C 0.95388 2.69104 2.73821 -0.05107 -0.02761 0.01508 -999.16193 -87.01074 -764.55418 0.00912 0.00000 0.00000 0.00000 - C 1.75288 -0.04580 1.73796 0.04209 0.00667 0.02554 -741.28784 -857.33452 -594.58472 0.00079 0.00000 0.00000 0.00000 - C 2.69089 0.89779 2.62946 -0.00879 -0.03651 0.00835 -731.39385 613.22961 1117.24009 -0.00493 0.00000 0.00000 0.00000 - C 1.77169 1.75846 3.54054 0.05150 -0.00855 0.02418 -636.24929 -301.15069 1052.99220 0.01028 0.00000 0.00000 0.00000 - C 2.68522 2.58093 4.48126 0.00894 0.04184 -0.02306 -2855.44532 851.41088 -1123.73832 0.00439 0.00000 0.00000 0.00000 - C 1.81739 1.79371 -0.01279 -0.07699 0.06244 0.02878 1276.42264 -154.32975 -468.58835 0.01174 0.00000 0.00000 0.00000 - C 2.62253 2.67279 0.87785 0.06924 -0.00563 0.06683 1298.73152 1225.36941 -552.90068 -0.00469 0.00000 0.00000 0.00000 - C 1.72621 3.53223 1.83570 0.01253 0.06778 -0.08392 -359.75650 -83.77413 1078.93613 -0.00366 0.00000 0.00000 0.00000 - C 2.56623 4.60029 2.63270 0.09535 -0.13622 -0.01221 -441.37547 324.77226 483.62407 -0.00377 0.00000 0.00000 0.00000 - C 3.63581 1.76832 1.79965 -0.06628 0.01253 -0.03096 1398.88415 324.75046 432.98371 0.00326 0.00000 0.00000 0.00000 - C 4.40874 2.67380 2.72377 0.02816 0.01916 -0.05488 569.28823 -343.20132 45.42803 -0.00027 0.00000 0.00000 0.00000 - C 3.47005 0.02347 -0.07682 -0.01344 0.00622 0.06473 829.15604 -773.89939 -703.84828 -0.00701 0.00000 0.00000 0.00000 - C 4.42407 0.90248 0.82954 -0.01039 -0.04667 0.02169 2365.16677 8.06640 -270.27860 0.00329 0.00000 0.00000 0.00000 -16 -time= 770.000 (fs) Energy= -92.28193 (Hartree) Temperature= 1070.568 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00504 3.55394 3.60058 -0.01376 0.03492 -0.04014 124.05967 -47.19209 -621.89267 0.00272 0.00000 0.00000 0.00000 - C 0.95682 4.44461 4.40128 -0.02502 -0.02861 0.04809 -325.19158 -407.66365 1083.04846 -0.00686 0.00000 0.00000 0.00000 - C 0.09951 1.74632 1.86166 -0.04444 0.05095 -0.06934 -1104.98531 -107.10538 -403.49321 -0.01217 0.00000 0.00000 0.00000 - C 0.94177 2.68903 2.73119 -0.04753 -0.03295 0.02162 -1210.38214 -201.21906 -702.04063 0.00624 0.00000 0.00000 0.00000 - C 1.74720 -0.05410 1.73307 0.03860 0.01789 0.03357 -567.34876 -829.81147 -488.83118 0.00072 0.00000 0.00000 0.00000 - C 2.68321 0.90241 2.64098 0.00030 -0.03897 -0.00251 -767.81837 462.20763 1151.95274 -0.00830 0.00000 0.00000 0.00000 - C 1.76746 1.75510 3.55208 0.04888 0.00305 0.00743 -423.39684 -336.57456 1153.14785 0.01110 0.00000 0.00000 0.00000 - C 2.65703 2.59118 4.46907 0.03164 0.03265 -0.01590 -2818.58417 1024.35945 -1218.90681 0.00532 0.00000 0.00000 0.00000 - C 1.82697 1.79475 -0.01628 -0.08129 0.06402 0.04344 958.00481 103.77238 -349.41674 0.01087 0.00000 0.00000 0.00000 - C 2.63838 2.68481 0.87509 0.06077 -0.01561 0.06898 1584.89986 1202.03568 -276.42167 -0.00336 0.00000 0.00000 0.00000 - C 1.72313 3.53420 1.84302 0.02216 0.06664 -0.09109 -308.02721 196.41730 732.13268 -0.00449 0.00000 0.00000 0.00000 - C 2.56576 4.59790 2.63704 0.09958 -0.13983 -0.01536 -47.22731 -238.47883 433.33958 -0.00205 0.00000 0.00000 0.00000 - C 3.64706 1.77208 1.80270 -0.06919 0.00808 -0.03382 1124.77056 376.51350 305.13665 0.00109 0.00000 0.00000 0.00000 - C 4.41559 2.67116 2.72196 0.02907 0.01376 -0.05431 685.61710 -264.05492 -181.31249 0.00267 0.00000 0.00000 0.00000 - C 3.47779 0.01599 -0.08118 -0.01828 0.01515 0.06466 773.48338 -748.24865 -436.03465 -0.00885 0.00000 0.00000 0.00000 - C 4.44729 0.90063 0.82774 -0.03137 -0.05115 0.03375 2322.12631 -184.95732 -180.40791 0.00536 0.00000 0.00000 0.00000 -16 -time= 771.000 (fs) Energy= -92.28528 (Hartree) Temperature= 1089.268 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00571 3.55491 3.59270 -0.01294 0.03793 -0.03202 67.14427 97.16768 -787.61097 0.00424 0.00000 0.00000 0.00000 - C 0.95253 4.43935 4.41410 -0.02362 -0.02085 0.03235 -428.68931 -525.94327 1282.11328 -0.00707 0.00000 0.00000 0.00000 - C 0.08662 1.74736 1.85476 -0.04696 0.04904 -0.06783 -1288.74536 103.54404 -689.93882 -0.00991 0.00000 0.00000 0.00000 - C 0.92771 2.68565 2.72507 -0.04112 -0.03415 0.02351 -1406.94033 -337.46716 -612.41319 0.00278 0.00000 0.00000 0.00000 - C 1.74312 -0.06166 1.72958 0.03359 0.02835 0.04102 -407.76713 -755.82767 -349.81329 0.00102 0.00000 0.00000 0.00000 - C 2.67555 0.90542 2.65240 0.00933 -0.03899 -0.01271 -766.62726 301.08248 1141.81897 -0.01127 0.00000 0.00000 0.00000 - C 1.76524 1.75186 3.56392 0.04316 0.01270 -0.01025 -221.33991 -323.95217 1184.09858 0.01205 0.00000 0.00000 0.00000 - C 2.63016 2.60277 4.45622 0.05300 0.02321 -0.00832 -2687.78451 1159.35454 -1284.42219 0.00524 0.00000 0.00000 0.00000 - C 1.83319 1.79843 -0.01798 -0.07806 0.05892 0.05234 621.87047 368.47221 -169.56901 0.00926 0.00000 0.00000 0.00000 - C 2.65674 2.69618 0.87518 0.04870 -0.02386 0.06744 1836.10943 1137.50889 9.03670 -0.00243 0.00000 0.00000 0.00000 - C 1.72096 3.53892 1.84658 0.03089 0.06019 -0.09187 -216.43453 471.92680 355.76978 -0.00534 0.00000 0.00000 0.00000 - C 2.56940 4.58974 2.64074 0.09711 -0.13359 -0.01455 364.43947 -816.61181 370.08029 -0.00052 0.00000 0.00000 0.00000 - C 3.65544 1.77618 1.80436 -0.06955 0.00310 -0.03550 838.68579 409.92905 165.56630 -0.00061 0.00000 0.00000 0.00000 - C 4.42365 2.66909 2.71791 0.02697 0.00877 -0.05112 805.79476 -207.16613 -405.60747 0.00588 0.00000 0.00000 0.00000 - C 3.48476 0.00913 -0.08286 -0.01993 0.02161 0.06132 697.87985 -685.58970 -168.46387 -0.01061 0.00000 0.00000 0.00000 - C 4.46921 0.89667 0.82733 -0.05080 -0.05240 0.04505 2192.40431 -396.42776 -40.64508 0.00728 0.00000 0.00000 0.00000 -16 -time= 772.000 (fs) Energy= -92.29197 (Hartree) Temperature= 1157.252 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00585 3.55745 3.58350 -0.01099 0.03775 -0.02129 13.71209 254.01211 -919.69879 0.00585 0.00000 0.00000 0.00000 - C 0.94727 4.43323 4.42826 -0.02236 -0.01018 0.01597 -526.28785 -612.13034 1416.16545 -0.00668 0.00000 0.00000 0.00000 - C 0.07179 1.75042 1.84506 -0.04775 0.04341 -0.06345 -1482.83258 306.31346 -970.08767 -0.00709 0.00000 0.00000 0.00000 - C 0.91194 2.68086 2.71992 -0.03203 -0.03104 0.02069 -1576.89239 -478.66370 -514.91500 -0.00104 0.00000 0.00000 0.00000 - C 1.74044 -0.06804 1.72778 0.02778 0.03758 0.04730 -268.84316 -638.60230 -179.92006 0.00161 0.00000 0.00000 0.00000 - C 2.66827 0.90682 2.66330 0.01754 -0.03675 -0.02195 -727.98132 139.86502 1089.55207 -0.01361 0.00000 0.00000 0.00000 - C 1.76481 1.74914 3.57534 0.03430 0.01913 -0.02747 -42.82626 -271.45460 1142.01476 0.01281 0.00000 0.00000 0.00000 - C 2.60547 2.61532 4.44304 0.07217 0.01391 -0.00020 -2468.60832 1255.32320 -1318.51314 0.00461 0.00000 0.00000 0.00000 - C 1.83618 1.80455 -0.01751 -0.06773 0.04727 0.05525 299.18761 612.08794 47.14443 0.00674 0.00000 0.00000 0.00000 - C 2.67711 2.70657 0.87806 0.03349 -0.02976 0.06244 2037.53178 1038.84878 288.15519 -0.00197 0.00000 0.00000 0.00000 - C 1.72008 3.54612 1.84634 0.03848 0.04827 -0.08615 -88.66871 720.80220 -23.76976 -0.00594 0.00000 0.00000 0.00000 - C 2.57706 4.57605 2.64384 0.08809 -0.11759 -0.01017 765.98375 -1368.92811 310.20717 0.00117 0.00000 0.00000 0.00000 - C 3.66096 1.78041 1.80455 -0.06760 -0.00226 -0.03574 551.18571 422.74040 19.09692 -0.00205 0.00000 0.00000 0.00000 - C 4.43282 2.66738 2.71174 0.02173 0.00467 -0.04526 917.37910 -170.88997 -616.68479 0.00926 0.00000 0.00000 0.00000 - C 3.49092 0.00317 -0.08201 -0.01839 0.02525 0.05514 615.52646 -596.24343 85.35433 -0.01262 0.00000 0.00000 0.00000 - C 4.48904 0.89054 0.82879 -0.06746 -0.04967 0.05379 1982.43409 -613.08065 145.89889 0.00895 0.00000 0.00000 0.00000 -16 -time= 773.000 (fs) Energy= -92.30021 (Hartree) Temperature= 1259.250 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00553 3.56155 3.57343 -0.00806 0.03434 -0.00862 -31.54344 410.08813 -1007.45543 0.00797 0.00000 0.00000 0.00000 - C 0.94108 4.42669 4.44309 -0.02129 0.00290 -0.00037 -618.55473 -654.21726 1482.46944 -0.00576 0.00000 0.00000 0.00000 - C 0.05499 1.75528 1.83273 -0.04652 0.03446 -0.05619 -1680.06763 485.80015 -1232.14779 -0.00446 0.00000 0.00000 0.00000 - C 0.89485 2.67479 2.71563 -0.02098 -0.02429 0.01376 -1709.12459 -607.01694 -429.08244 -0.00497 0.00000 0.00000 0.00000 - C 1.73890 -0.07288 1.72794 0.02208 0.04538 0.05172 -153.80333 -483.20747 15.93619 0.00259 0.00000 0.00000 0.00000 - C 2.66171 0.90670 2.67329 0.02433 -0.03239 -0.03000 -655.28193 -12.07873 999.06987 -0.01532 0.00000 0.00000 0.00000 - C 1.76581 1.74722 3.58562 0.02255 0.02151 -0.04283 99.17310 -192.35006 1028.72677 0.01363 0.00000 0.00000 0.00000 - C 2.58377 2.62845 4.42985 0.08866 0.00496 0.00863 -2170.03247 1312.85315 -1319.04782 0.00304 0.00000 0.00000 0.00000 - C 1.83637 1.81263 -0.01475 -0.05191 0.03036 0.05331 19.33643 807.51079 275.87547 0.00348 0.00000 0.00000 0.00000 - C 2.69888 2.71573 0.88353 0.01565 -0.03284 0.05411 2176.19972 915.78800 546.61673 -0.00232 0.00000 0.00000 0.00000 - C 1.72078 3.55533 1.84255 0.04503 0.03140 -0.07433 70.60516 920.36379 -379.67423 -0.00582 0.00000 0.00000 0.00000 - C 2.58837 4.55750 2.64653 0.07349 -0.09314 -0.00374 1130.38292 -1855.09275 268.42902 0.00336 0.00000 0.00000 0.00000 - C 3.66367 1.78454 1.80327 -0.06337 -0.00802 -0.03420 271.89487 413.39498 -128.37368 -0.00312 0.00000 0.00000 0.00000 - C 4.44290 2.66586 2.70370 0.01371 0.00153 -0.03682 1007.41905 -151.58830 -803.52112 0.01241 0.00000 0.00000 0.00000 - C 3.49632 -0.00175 -0.07887 -0.01386 0.02583 0.04688 539.67256 -491.82482 313.62009 -0.01471 0.00000 0.00000 0.00000 - C 4.50607 0.88235 0.83248 -0.08052 -0.04235 0.05812 1703.72431 -818.42267 368.55893 0.01000 0.00000 0.00000 0.00000 -16 -time= 774.000 (fs) Energy= -92.30751 (Hartree) Temperature= 1365.674 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00489 3.56708 3.56300 -0.00415 0.02792 0.00526 -64.61473 552.17138 -1042.95036 0.01061 0.00000 0.00000 0.00000 - C 0.93402 4.42027 4.45790 -0.02023 0.01761 -0.01622 -706.31725 -642.13637 1481.07643 -0.00454 0.00000 0.00000 0.00000 - C 0.03627 1.76156 1.81809 -0.04289 0.02290 -0.04607 -1872.15262 628.39214 -1464.32305 -0.00255 0.00000 0.00000 0.00000 - C 0.87689 2.66772 2.71191 -0.00897 -0.01505 0.00399 -1795.60203 -707.35749 -372.04137 -0.00852 0.00000 0.00000 0.00000 - C 1.73828 -0.07583 1.73024 0.01725 0.05137 0.05353 -62.24801 -295.48625 229.92021 0.00380 0.00000 0.00000 0.00000 - C 2.65617 0.90524 2.68204 0.02922 -0.02626 -0.03664 -554.41860 -145.89629 875.19609 -0.01636 0.00000 0.00000 0.00000 - C 1.76773 1.74619 3.59414 0.00865 0.01978 -0.05512 192.66197 -103.31004 851.77659 0.01427 0.00000 0.00000 0.00000 - C 2.56574 2.64179 4.41702 0.10109 -0.00291 0.01744 -1803.21152 1333.44206 -1283.22609 0.00055 0.00000 0.00000 0.00000 - C 1.83442 1.82196 -0.00978 -0.03295 0.01051 0.04850 -195.01786 933.13296 496.45711 0.00007 0.00000 0.00000 0.00000 - C 2.72129 2.72353 0.89123 -0.00391 -0.03286 0.04256 2241.15774 780.09861 770.48645 -0.00377 0.00000 0.00000 0.00000 - C 1.72335 3.56583 1.83568 0.05071 0.01052 -0.05726 257.05079 1050.27958 -686.83853 -0.00462 0.00000 0.00000 0.00000 - C 2.60271 4.53510 2.64906 0.05473 -0.06258 0.00254 1434.49515 -2240.10389 253.10651 0.00590 0.00000 0.00000 0.00000 - C 3.66378 1.78835 1.80057 -0.05688 -0.01414 -0.03061 10.15996 380.32016 -269.62201 -0.00367 0.00000 0.00000 0.00000 - C 4.45354 2.66441 2.69415 0.00365 -0.00079 -0.02612 1064.36294 -145.15442 -955.60985 0.01477 0.00000 0.00000 0.00000 - C 3.50114 -0.00560 -0.07380 -0.00681 0.02338 0.03725 482.62984 -384.95174 507.59230 -0.01612 0.00000 0.00000 0.00000 - C 4.51978 0.87242 0.83857 -0.08947 -0.03034 0.05686 1371.06424 -993.44040 608.99958 0.01019 0.00000 0.00000 0.00000 -16 -time= 775.000 (fs) Energy= -92.31159 (Hartree) Temperature= 1443.757 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00407 3.57375 3.55279 0.00055 0.01902 0.01941 -81.54289 667.83452 -1021.16118 0.01336 0.00000 0.00000 0.00000 - C 0.92612 4.41458 4.47204 -0.01903 0.03303 -0.03083 -789.70302 -569.08058 1414.03195 -0.00321 0.00000 0.00000 0.00000 - C 0.01578 1.76879 1.80154 -0.03680 0.00965 -0.03356 -2049.23526 723.30405 -1654.75817 -0.00184 0.00000 0.00000 0.00000 - C 0.85857 2.66003 2.70835 0.00310 -0.00462 -0.00711 -1832.45192 -769.32611 -355.53618 -0.01099 0.00000 0.00000 0.00000 - C 1.73837 -0.07666 1.73475 0.01382 0.05538 0.05209 9.31666 -82.86672 451.26810 0.00510 0.00000 0.00000 0.00000 - C 2.65184 0.90270 2.68928 0.03177 -0.01876 -0.04176 -433.35952 -254.21695 723.74594 -0.01658 0.00000 0.00000 0.00000 - C 1.77002 1.74598 3.60038 -0.00610 0.01488 -0.06353 228.68516 -21.26874 623.91585 0.01414 0.00000 0.00000 0.00000 - C 2.55189 2.65500 4.40491 0.10836 -0.00927 0.02564 -1384.99535 1321.63574 -1211.09536 -0.00246 0.00000 0.00000 0.00000 - C 1.83111 1.83173 -0.00281 -0.01341 -0.00974 0.04256 -330.98706 976.82643 696.98884 -0.00343 0.00000 0.00000 0.00000 - C 2.74354 2.72997 0.90070 -0.02406 -0.03008 0.02820 2225.23098 644.47057 946.47684 -0.00570 0.00000 0.00000 0.00000 - C 1.72802 3.57677 1.82644 0.05575 -0.01295 -0.03608 466.96541 1094.02692 -923.53863 -0.00249 0.00000 0.00000 0.00000 - C 2.61932 4.51011 2.65169 0.03339 -0.02853 0.00673 1661.03765 -2498.60386 263.61218 0.00893 0.00000 0.00000 0.00000 - C 3.66153 1.79157 1.79661 -0.04824 -0.02052 -0.02494 -224.76851 322.09499 -396.14885 -0.00401 0.00000 0.00000 0.00000 - C 4.46434 2.66293 2.68351 -0.00743 -0.00272 -0.01354 1079.68237 -148.17644 -1063.56852 0.01610 0.00000 0.00000 0.00000 - C 3.50569 -0.00848 -0.06718 0.00207 0.01817 0.02727 454.73683 -288.03110 661.64235 -0.01651 0.00000 0.00000 0.00000 - C 4.52980 0.86123 0.84701 -0.09445 -0.01414 0.04959 1001.38846 -1118.62272 844.12483 0.00959 0.00000 0.00000 0.00000 -16 -time= 776.000 (fs) Energy= -92.31113 (Hartree) Temperature= 1468.710 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00328 3.58122 3.54338 0.00597 0.00848 0.03264 -79.06692 746.76390 -940.95345 0.01615 0.00000 0.00000 0.00000 - C 0.91744 4.41025 4.48490 -0.01741 0.04789 -0.04356 -868.20436 -432.20502 1286.53546 -0.00182 0.00000 0.00000 0.00000 - C -0.00623 1.77643 1.78361 -0.02841 -0.00408 -0.01943 -2201.20129 763.52116 -1793.53912 -0.00223 0.00000 0.00000 0.00000 - C 0.84037 2.65215 2.70450 0.01440 0.00563 -0.01804 -1819.46806 -788.10763 -384.98357 -0.01266 0.00000 0.00000 0.00000 - C 1.73904 -0.07520 1.74141 0.01200 0.05736 0.04707 66.65289 146.39605 666.59903 0.00607 0.00000 0.00000 0.00000 - C 2.64882 0.89938 2.69479 0.03188 -0.01026 -0.04517 -301.83942 -331.45724 551.03298 -0.01616 0.00000 0.00000 0.00000 - C 1.77206 1.74638 3.60399 -0.02028 0.00825 -0.06775 203.63867 40.54495 361.23063 0.01343 0.00000 0.00000 0.00000 - C 2.54252 2.66784 4.39386 0.10991 -0.01437 0.03291 -936.81139 1283.62489 -1105.11048 -0.00561 0.00000 0.00000 0.00000 - C 1.82725 1.84110 0.00591 0.00465 -0.02820 0.03656 -386.23949 936.85071 872.89711 -0.00711 0.00000 0.00000 0.00000 - C 2.76480 2.73518 0.91133 -0.04393 -0.02514 0.01169 2125.95022 520.41470 1063.05235 -0.00774 0.00000 0.00000 0.00000 - C 1.73500 3.58718 1.81572 0.05988 -0.03707 -0.01247 697.64230 1040.81454 -1072.75840 0.00084 0.00000 0.00000 0.00000 - C 2.63732 4.48395 2.65461 0.01081 0.00642 0.00789 1799.28711 -2616.23588 291.40598 0.01221 0.00000 0.00000 0.00000 - C 3.65729 1.79394 1.79161 -0.03786 -0.02701 -0.01724 -424.02871 237.58304 -499.31191 -0.00415 0.00000 0.00000 0.00000 - C 4.47483 2.66134 2.67232 -0.01836 -0.00475 0.00027 1049.14723 -159.12406 -1119.57351 0.01645 0.00000 0.00000 0.00000 - C 3.51032 -0.01061 -0.05944 0.01192 0.01084 0.01757 463.46653 -212.59516 774.35447 -0.01581 0.00000 0.00000 0.00000 - C 4.53591 0.84947 0.85750 -0.09592 0.00490 0.03696 611.07468 -1176.78894 1049.12243 0.00813 0.00000 0.00000 0.00000 -16 -time= 777.000 (fs) Energy= -92.30618 (Hartree) Temperature= 1431.653 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00274 3.58904 3.53532 0.01174 -0.00271 0.04385 -54.17881 782.08621 -805.96753 0.01883 0.00000 0.00000 0.00000 - C 0.90804 4.40791 4.49597 -0.01505 0.06107 -0.05387 -939.99106 -233.93852 1106.48100 -0.00069 0.00000 0.00000 0.00000 - C -0.02942 1.78390 1.76487 -0.01786 -0.01709 -0.00443 -2318.46942 746.94455 -1873.83116 -0.00316 0.00000 0.00000 0.00000 - C 0.82277 2.64450 2.69991 0.02453 0.01459 -0.02758 -1759.71763 -764.53945 -459.55127 -0.01415 0.00000 0.00000 0.00000 - C 1.74020 -0.07136 1.75003 0.01152 0.05747 0.03854 116.47111 383.85098 861.23262 0.00642 0.00000 0.00000 0.00000 - C 2.64712 0.89565 2.69843 0.02965 -0.00137 -0.04671 -169.84025 -373.59435 364.29546 -0.01545 0.00000 0.00000 0.00000 - C 1.77326 1.74713 3.60480 -0.03243 0.00159 -0.06789 119.97306 74.94323 81.12823 0.01249 0.00000 0.00000 0.00000 - C 2.53770 2.68008 4.38417 0.10576 -0.01851 0.03864 -482.17535 1224.51406 -969.03279 -0.00841 0.00000 0.00000 0.00000 - C 1.82358 1.84930 0.01615 0.01960 -0.04338 0.03080 -366.80834 820.54209 1024.08522 -0.01092 0.00000 0.00000 0.00000 - C 2.78424 2.73935 0.92244 -0.06236 -0.01876 -0.00594 1944.51002 416.77013 1111.42583 -0.00956 0.00000 0.00000 0.00000 - C 1.74445 3.59606 1.80447 0.06233 -0.05976 0.01165 945.41680 887.81151 -1124.28911 0.00534 0.00000 0.00000 0.00000 - C 2.65576 4.45805 2.65785 -0.01181 0.03943 0.00634 1844.15975 -2589.39273 324.03525 0.01548 0.00000 0.00000 0.00000 - C 3.65148 1.79521 1.78591 -0.02630 -0.03314 -0.00802 -580.36841 126.20245 -570.54932 -0.00421 0.00000 0.00000 0.00000 - C 4.48456 2.65955 2.66113 -0.02789 -0.00708 0.01478 973.41502 -178.48026 -1118.43208 0.01631 0.00000 0.00000 0.00000 - C 3.51545 -0.01228 -0.05097 0.02189 0.00226 0.00859 512.93649 -167.49271 847.00700 -0.01427 0.00000 0.00000 0.00000 - C 4.53805 0.83790 0.86952 -0.09411 0.02465 0.02068 214.66703 -1156.22720 1201.96265 0.00594 0.00000 0.00000 0.00000 -16 -time= 778.000 (fs) Energy= -92.29823 (Hartree) Temperature= 1343.185 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00268 3.59675 3.52907 0.01723 -0.01350 0.05205 -5.43540 771.09285 -624.53148 0.02106 0.00000 0.00000 0.00000 - C 0.89802 4.40810 4.50481 -0.01188 0.07153 -0.06139 -1002.01652 18.74168 883.89520 0.00022 0.00000 0.00000 0.00000 - C -0.05334 1.79066 1.74595 -0.00564 -0.02835 0.01084 -2392.09573 676.46484 -1891.99557 -0.00469 0.00000 0.00000 0.00000 - C 0.80619 2.63746 2.69417 0.03331 0.02159 -0.03490 -1658.09239 -704.00920 -573.44581 -0.01535 0.00000 0.00000 0.00000 - C 1.74184 -0.06514 1.76023 0.01169 0.05586 0.02709 164.30060 621.63966 1020.70929 0.00606 0.00000 0.00000 0.00000 - C 2.64665 0.89186 2.70014 0.02557 0.00738 -0.04631 -47.03527 -379.06881 171.32166 -0.01445 0.00000 0.00000 0.00000 - C 1.77312 1.74795 3.60281 -0.04151 -0.00364 -0.06440 -13.90866 81.72362 -199.40961 0.01102 0.00000 0.00000 0.00000 - C 2.53725 2.69157 4.37607 0.09612 -0.02192 0.04221 -44.71361 1148.17951 -809.12386 -0.01023 0.00000 0.00000 0.00000 - C 1.82073 1.85572 0.02767 0.03060 -0.05454 0.02509 -285.57914 641.35802 1151.58384 -0.01460 0.00000 0.00000 0.00000 - C 2.80111 2.74274 0.93331 -0.07807 -0.01209 -0.02331 1686.89037 339.38805 1087.03344 -0.01071 0.00000 0.00000 0.00000 - C 1.75649 3.60247 1.79371 0.06173 -0.07875 0.03385 1203.32818 640.90880 -1075.97714 0.01021 0.00000 0.00000 0.00000 - C 2.67371 4.43379 2.66135 -0.03272 0.06772 0.00362 1795.55008 -2426.19211 350.38481 0.01857 0.00000 0.00000 0.00000 - C 3.64460 1.79510 1.77987 -0.01455 -0.03824 0.00209 -688.90966 -10.61233 -603.54908 -0.00426 0.00000 0.00000 0.00000 - C 4.49315 2.65748 2.65056 -0.03496 -0.00974 0.02913 858.32338 -207.55696 -1057.18034 0.01571 0.00000 0.00000 0.00000 - C 3.52149 -0.01386 -0.04214 0.03101 -0.00640 0.00058 603.63973 -157.94845 882.66375 -0.01214 0.00000 0.00000 0.00000 - C 4.53631 0.82736 0.88240 -0.08889 0.04263 0.00306 -174.24598 -1054.10919 1287.62088 0.00359 0.00000 0.00000 0.00000 -16 -time= 779.000 (fs) Energy= -92.28974 (Hartree) Temperature= 1230.656 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00334 3.60391 3.52498 0.02172 -0.02291 0.05646 66.06808 715.40776 -409.14470 0.02270 0.00000 0.00000 0.00000 - C 0.88751 4.41125 4.51111 -0.00762 0.07839 -0.06584 -1050.89516 314.58538 630.26872 0.00068 0.00000 0.00000 0.00000 - C -0.07749 1.79626 1.72748 0.00757 -0.03694 0.02562 -2415.16792 559.37365 -1846.98089 -0.00602 0.00000 0.00000 0.00000 - C 0.79099 2.63132 2.68700 0.04093 0.02624 -0.03936 -1520.11705 -614.61679 -717.57275 -0.01647 0.00000 0.00000 0.00000 - C 1.74397 -0.05661 1.77156 0.01188 0.05261 0.01365 212.88865 852.72775 1132.89412 0.00507 0.00000 0.00000 0.00000 - C 2.64724 0.88837 2.69994 0.02028 0.01543 -0.04376 58.92363 -348.44263 -19.96769 -0.01314 0.00000 0.00000 0.00000 - C 1.77126 1.74862 3.59816 -0.04710 -0.00661 -0.05792 -185.30005 66.79486 -465.47858 0.00917 0.00000 0.00000 0.00000 - C 2.54078 2.70214 4.36973 0.08163 -0.02475 0.04334 352.93193 1057.65392 -634.43996 -0.01099 0.00000 0.00000 0.00000 - C 1.81914 1.85988 0.04023 0.03731 -0.06141 0.01900 -158.80958 415.96860 1255.48147 -0.01798 0.00000 0.00000 0.00000 - C 2.81476 2.74564 0.94322 -0.09002 -0.00657 -0.03908 1364.34880 289.53851 990.84180 -0.01113 0.00000 0.00000 0.00000 - C 1.77107 3.60562 1.78436 0.05659 -0.09192 0.05178 1458.81316 315.44200 -935.83930 0.01473 0.00000 0.00000 0.00000 - C 2.69032 4.41233 2.66501 -0.05052 0.08961 0.00102 1660.51619 -2146.09974 365.53561 0.02123 0.00000 0.00000 0.00000 - C 3.63711 1.79341 1.77393 -0.00365 -0.04146 0.01223 -748.80236 -168.58440 -594.74076 -0.00423 0.00000 0.00000 0.00000 - C 4.50029 2.65500 2.64119 -0.03868 -0.01254 0.04259 714.04538 -247.71485 -936.57942 0.01455 0.00000 0.00000 0.00000 - C 3.52881 -0.01570 -0.03329 0.03827 -0.01402 -0.00644 732.08542 -184.28184 885.25475 -0.00960 0.00000 0.00000 0.00000 - C 4.53090 0.81858 0.89540 -0.07962 0.05636 -0.01348 -541.52912 -877.75219 1300.46758 0.00143 0.00000 0.00000 0.00000 -16 -time= 780.000 (fs) Energy= -92.28314 (Hartree) Temperature= 1127.860 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00491 3.61012 3.52323 0.02436 -0.03007 0.05660 156.13937 620.82344 -175.64165 0.02363 0.00000 0.00000 0.00000 - C 0.87669 4.41764 4.51469 -0.00232 0.08109 -0.06701 -1082.15161 638.80633 358.10349 0.00080 0.00000 0.00000 0.00000 - C -0.10133 1.80032 1.71007 0.02131 -0.04234 0.03943 -2383.61112 406.76996 -1741.00204 -0.00690 0.00000 0.00000 0.00000 - C 0.77749 2.62626 2.67820 0.04770 0.02856 -0.04065 -1350.63678 -505.98584 -880.24678 -0.01787 0.00000 0.00000 0.00000 - C 1.74659 -0.04591 1.78346 0.01126 0.04759 -0.00055 262.29134 1070.35781 1189.38443 0.00335 0.00000 0.00000 0.00000 - C 2.64867 0.88553 2.69794 0.01468 0.02228 -0.03897 143.04832 -284.50900 -200.85525 -0.01138 0.00000 0.00000 0.00000 - C 1.76747 1.74901 3.59111 -0.04930 -0.00704 -0.04935 -379.78301 39.57327 -704.88384 0.00724 0.00000 0.00000 0.00000 - C 2.54769 2.71170 4.36518 0.06337 -0.02694 0.04186 690.68593 955.45938 -455.21312 -0.01061 0.00000 0.00000 0.00000 - C 1.81909 1.86150 0.05357 0.03980 -0.06426 0.01197 -4.28275 162.17288 1334.07147 -0.02082 0.00000 0.00000 0.00000 - C 2.82468 2.74826 0.95151 -0.09718 -0.00353 -0.05195 992.44593 262.49854 829.29549 -0.01095 0.00000 0.00000 0.00000 - C 1.78800 3.60498 1.77714 0.04575 -0.09777 0.06365 1693.04106 -64.47738 -721.71326 0.01852 0.00000 0.00000 0.00000 - C 2.70484 4.39458 2.66870 -0.06416 0.10405 -0.00070 1451.91927 -1775.46668 369.80296 0.02324 0.00000 0.00000 0.00000 - C 3.62947 1.79001 1.76848 0.00534 -0.04191 0.02156 -763.62625 -339.87503 -544.13399 -0.00398 0.00000 0.00000 0.00000 - C 4.50583 2.65200 2.63359 -0.03857 -0.01493 0.05441 554.38549 -299.41823 -760.42856 0.01310 0.00000 0.00000 0.00000 - C 3.53772 -0.01812 -0.02470 0.04279 -0.01944 -0.01263 890.58504 -242.10444 858.66744 -0.00691 0.00000 0.00000 0.00000 - C 4.52219 0.81214 0.90785 -0.06564 0.06416 -0.02703 -870.45021 -644.62500 1244.79322 -0.00047 0.00000 0.00000 0.00000 -16 -time= 781.000 (fs) Energy= -92.27996 (Hartree) Temperature= 1062.158 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00748 3.61508 3.52381 0.02456 -0.03434 0.05227 257.05877 496.63823 58.19242 0.02375 0.00000 0.00000 0.00000 - C 0.86578 4.42738 4.51550 0.00411 0.07921 -0.06494 -1091.52200 974.21731 80.89696 0.00069 0.00000 0.00000 0.00000 - C -0.12428 1.80264 1.69429 0.03472 -0.04403 0.05163 -2295.30572 231.83006 -1578.14140 -0.00780 0.00000 0.00000 0.00000 - C 0.76595 2.62238 2.66771 0.05392 0.02879 -0.03879 -1153.20355 -387.79068 -1048.46685 -0.01930 0.00000 0.00000 0.00000 - C 1.74969 -0.03324 1.79533 0.00930 0.04057 -0.01448 309.06325 1267.25433 1186.95798 0.00114 0.00000 0.00000 0.00000 - C 2.65071 0.88361 2.69431 0.00936 0.02749 -0.03199 203.95287 -192.26888 -362.13229 -0.00906 0.00000 0.00000 0.00000 - C 1.76163 1.74912 3.58202 -0.04854 -0.00529 -0.03951 -583.39008 10.57382 -909.08052 0.00538 0.00000 0.00000 0.00000 - C 2.55722 2.72014 4.36235 0.04272 -0.02827 0.03795 952.91132 844.22268 -282.30206 -0.00899 0.00000 0.00000 0.00000 - C 1.82070 1.86046 0.06740 0.03853 -0.06333 0.00353 160.47781 -103.40249 1383.38102 -0.02282 0.00000 0.00000 0.00000 - C 2.83059 2.75074 0.95766 -0.09891 -0.00406 -0.06093 590.87491 248.02901 614.33665 -0.01035 0.00000 0.00000 0.00000 - C 1.80683 3.60029 1.77255 0.02875 -0.09577 0.06905 1882.42128 -468.56895 -458.71946 0.02109 0.00000 0.00000 0.00000 - C 2.71671 4.38113 2.67237 -0.07287 0.11077 -0.00098 1186.84053 -1345.12672 366.75195 0.02464 0.00000 0.00000 0.00000 - C 3.62206 1.78488 1.76393 0.01169 -0.03892 0.02935 -741.32727 -513.02952 -455.15761 -0.00355 0.00000 0.00000 0.00000 - C 4.50978 2.64839 2.62823 -0.03482 -0.01639 0.06384 395.11305 -361.02491 -535.64593 0.01148 0.00000 0.00000 0.00000 - C 3.54839 -0.02135 -0.01664 0.04371 -0.02214 -0.01811 1067.69147 -322.34402 806.27477 -0.00432 0.00000 0.00000 0.00000 - C 4.51078 0.80835 0.91918 -0.04673 0.06553 -0.03696 -1141.65666 -379.20927 1132.85437 -0.00198 0.00000 0.00000 0.00000 -16 -time= 782.000 (fs) Energy= -92.28027 (Hartree) Temperature= 1044.329 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01106 3.61863 3.52655 0.02207 -0.03561 0.04372 358.73631 354.69334 274.08323 0.02301 0.00000 0.00000 0.00000 - C 0.85503 4.44039 4.51362 0.01143 0.07248 -0.05957 -1074.39091 1301.75207 -187.83273 0.00013 0.00000 0.00000 0.00000 - C -0.14580 1.80314 1.68064 0.04698 -0.04218 0.06159 -2151.62137 49.85242 -1364.90373 -0.00821 0.00000 0.00000 0.00000 - C 0.75665 2.61969 2.65562 0.05959 0.02726 -0.03398 -930.12569 -268.72497 -1209.08765 -0.02104 0.00000 0.00000 0.00000 - C 1.75316 -0.01889 1.80659 0.00584 0.03156 -0.02723 347.65418 1435.05054 1126.83689 -0.00107 0.00000 0.00000 0.00000 - C 2.65314 0.88282 2.68937 0.00478 0.03082 -0.02302 242.79245 -78.54830 -494.64281 -0.00621 0.00000 0.00000 0.00000 - C 1.75379 1.74900 3.57129 -0.04548 -0.00190 -0.02922 -783.94816 -11.27191 -1072.67280 0.00376 0.00000 0.00000 0.00000 - C 2.56851 2.72741 4.36110 0.02118 -0.02880 0.03207 1129.65746 727.39830 -125.64984 -0.00627 0.00000 0.00000 0.00000 - C 1.82390 1.85681 0.08138 0.03395 -0.05912 -0.00661 319.89592 -365.19940 1397.74281 -0.02368 0.00000 0.00000 0.00000 - C 2.83241 2.75305 0.96128 -0.09483 -0.00865 -0.06542 182.07158 231.30663 362.16404 -0.00945 0.00000 0.00000 0.00000 - C 1.82684 3.59164 1.77082 0.00655 -0.08643 0.06875 2001.40028 -864.48278 -173.47703 0.02249 0.00000 0.00000 0.00000 - C 2.72556 4.37225 2.67600 -0.07623 0.11003 0.00039 885.66324 -887.11742 362.43933 0.02503 0.00000 0.00000 0.00000 - C 3.61513 1.77815 1.76059 0.01513 -0.03216 0.03507 -692.85762 -673.89726 -334.06237 -0.00323 0.00000 0.00000 0.00000 - C 4.51230 2.64411 2.62551 -0.02782 -0.01638 0.07040 251.27525 -428.74864 -271.92848 0.00972 0.00000 0.00000 0.00000 - C 3.56088 -0.02549 -0.00933 0.04067 -0.02186 -0.02289 1248.55010 -413.82561 731.17293 -0.00190 0.00000 0.00000 0.00000 - C 4.49743 0.80726 0.92897 -0.02382 0.06095 -0.04342 -1334.75301 -108.23699 979.81820 -0.00310 0.00000 0.00000 0.00000 -16 -time= 783.000 (fs) Energy= -92.28285 (Hartree) Temperature= 1066.214 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01556 3.62070 3.53109 0.01712 -0.03402 0.03159 450.00139 207.47742 454.68760 0.02136 0.00000 0.00000 0.00000 - C 0.84476 4.45641 4.50928 0.01930 0.06087 -0.05107 -1027.15439 1601.42499 -434.28347 -0.00071 0.00000 0.00000 0.00000 - C -0.16537 1.80190 1.66954 0.05744 -0.03720 0.06896 -1957.36706 -124.52695 -1110.42432 -0.00798 0.00000 0.00000 0.00000 - C 0.74981 2.61813 2.64212 0.06462 0.02443 -0.02658 -683.74697 -156.03093 -1349.72788 -0.02283 0.00000 0.00000 0.00000 - C 1.75688 -0.00323 1.81673 0.00104 0.02067 -0.03830 371.80854 1565.53066 1014.07201 -0.00287 0.00000 0.00000 0.00000 - C 2.65576 0.88331 2.68347 0.00115 0.03218 -0.01244 262.57413 48.86925 -589.97847 -0.00274 0.00000 0.00000 0.00000 - C 1.74407 1.74881 3.55935 -0.04061 0.00249 -0.01905 -971.98785 -19.11837 -1193.65741 0.00219 0.00000 0.00000 0.00000 - C 2.58068 2.73350 4.36117 0.00010 -0.02838 0.02489 1217.22379 608.31083 6.78091 -0.00312 0.00000 0.00000 0.00000 - C 1.82850 1.85072 0.09508 0.02672 -0.05200 -0.01833 460.26457 -609.61497 1370.24516 -0.02342 0.00000 0.00000 0.00000 - C 2.83031 2.75501 0.96219 -0.08511 -0.01697 -0.06535 -210.00816 195.52498 91.50286 -0.00820 0.00000 0.00000 0.00000 - C 1.84713 3.57943 1.77192 -0.01920 -0.07102 0.06435 2028.48331 -1221.84662 110.62460 0.02283 0.00000 0.00000 0.00000 - C 2.73127 4.36793 2.67963 -0.07451 0.10265 0.00320 570.48879 -432.19357 363.90157 0.02424 0.00000 0.00000 0.00000 - C 3.60883 1.77008 1.75870 0.01576 -0.02190 0.03850 -630.31866 -806.87257 -189.22536 -0.00322 0.00000 0.00000 0.00000 - C 4.51366 2.63914 2.62570 -0.01847 -0.01474 0.07360 136.24912 -496.48607 18.98825 0.00793 0.00000 0.00000 0.00000 - C 3.57505 -0.03053 -0.00296 0.03366 -0.01889 -0.02673 1416.71166 -504.20802 636.34964 0.00032 0.00000 0.00000 0.00000 - C 4.48310 0.80870 0.93698 0.00113 0.05170 -0.04729 -1433.22222 143.75994 800.14432 -0.00377 0.00000 0.00000 0.00000 -16 -time= 784.000 (fs) Energy= -92.28575 (Hartree) Temperature= 1105.554 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02077 3.62137 3.53695 0.01037 -0.03000 0.01691 520.76429 66.85999 585.29341 0.01895 0.00000 0.00000 0.00000 - C 0.83529 4.47494 4.50282 0.02713 0.04486 -0.03995 -947.39425 1853.13694 -645.43835 -0.00169 0.00000 0.00000 0.00000 - C -0.18257 1.79911 1.66128 0.06564 -0.02944 0.07359 -1719.90255 -278.31238 -825.28672 -0.00723 0.00000 0.00000 0.00000 - C 0.74565 2.61758 2.62753 0.06856 0.02076 -0.01710 -416.62623 -55.00570 -1459.59873 -0.02415 0.00000 0.00000 0.00000 - C 1.76064 0.01328 1.82529 -0.00457 0.00847 -0.04725 376.06293 1651.02558 855.73199 -0.00416 0.00000 0.00000 0.00000 - C 2.65844 0.88513 2.67705 -0.00171 0.03158 -0.00096 267.28101 181.94204 -641.39389 0.00118 0.00000 0.00000 0.00000 - C 1.73267 1.74873 3.54663 -0.03431 0.00723 -0.00943 -1139.93629 -8.80339 -1272.39081 0.00047 0.00000 0.00000 0.00000 - C 2.59286 2.73841 4.36226 -0.01913 -0.02719 0.01720 1217.62130 491.01721 109.69072 -0.00011 0.00000 0.00000 0.00000 - C 1.83421 1.84247 0.10802 0.01769 -0.04244 -0.03124 570.72497 -824.56420 1294.47738 -0.02222 0.00000 0.00000 0.00000 - C 2.82469 2.75626 0.96041 -0.07050 -0.02809 -0.06104 -561.94963 125.38039 -178.65960 -0.00641 0.00000 0.00000 0.00000 - C 1.86662 3.56427 1.77569 -0.04593 -0.05115 0.05745 1949.05330 -1515.42997 376.68025 0.02202 0.00000 0.00000 0.00000 - C 2.73389 4.36786 2.68341 -0.06836 0.08981 0.00682 262.38016 -7.73374 377.14133 0.02217 0.00000 0.00000 0.00000 - C 3.60317 1.76110 1.75840 0.01433 -0.00892 0.03961 -565.20640 -897.39308 -30.00999 -0.00342 0.00000 0.00000 0.00000 - C 4.51426 2.63357 2.62894 -0.00796 -0.01153 0.07308 59.84794 -557.41514 323.28768 0.00596 0.00000 0.00000 0.00000 - C 3.59060 -0.03635 0.00229 0.02311 -0.01368 -0.02920 1555.85968 -582.27113 525.82900 0.00249 0.00000 0.00000 0.00000 - C 4.46881 0.81228 0.94302 0.02584 0.03939 -0.04954 -1428.58023 357.56656 604.64633 -0.00386 0.00000 0.00000 0.00000 -16 -time= 785.000 (fs) Energy= -92.28718 (Hartree) Temperature= 1136.413 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02641 3.62080 3.54350 0.00272 -0.02425 0.00098 563.57724 -57.08309 655.48060 0.01573 0.00000 0.00000 0.00000 - C 0.82693 4.49533 4.49472 0.03413 0.02524 -0.02679 -835.26440 2038.70410 -810.34367 -0.00250 0.00000 0.00000 0.00000 - C -0.19705 1.79511 1.65608 0.07142 -0.01945 0.07521 -1448.55891 -399.95750 -520.75709 -0.00623 0.00000 0.00000 0.00000 - C 0.74432 2.61789 2.61223 0.07083 0.01664 -0.00622 -133.20497 30.93180 -1530.00894 -0.02453 0.00000 0.00000 0.00000 - C 1.76421 0.03014 1.83190 -0.01034 -0.00425 -0.05378 357.10755 1686.11607 660.63260 -0.00484 0.00000 0.00000 0.00000 - C 2.66104 0.88825 2.67060 -0.00413 0.02907 0.01069 260.17543 312.59398 -645.08326 0.00542 0.00000 0.00000 0.00000 - C 1.71986 1.74894 3.53352 -0.02668 0.01177 -0.00060 -1281.84048 21.16762 -1311.12184 -0.00152 0.00000 0.00000 0.00000 - C 2.60425 2.74219 4.36407 -0.03551 -0.02533 0.00966 1138.47178 378.70460 181.06091 0.00255 0.00000 0.00000 0.00000 - C 1.84065 1.83247 0.11968 0.00760 -0.03104 -0.04459 643.79750 -999.94470 1165.58920 -0.02071 0.00000 0.00000 0.00000 - C 2.81616 2.75636 0.95610 -0.05231 -0.04039 -0.05315 -853.47313 9.33186 -430.77787 -0.00390 0.00000 0.00000 0.00000 - C 1.88421 3.54700 1.78183 -0.07110 -0.02876 0.04940 1759.10997 -1726.82183 614.47506 0.01982 0.00000 0.00000 0.00000 - C 2.73369 4.37149 2.68746 -0.05877 0.07281 0.01046 -20.31157 363.67245 405.60618 0.01923 0.00000 0.00000 0.00000 - C 3.59811 1.75176 1.75974 0.01171 0.00561 0.03857 -506.00864 -934.19361 134.03716 -0.00381 0.00000 0.00000 0.00000 - C 4.51453 2.62752 2.63519 0.00268 -0.00709 0.06872 26.88325 -604.99397 625.71424 0.00406 0.00000 0.00000 0.00000 - C 3.60712 -0.04274 0.00635 0.00988 -0.00698 -0.02964 1651.34370 -638.74503 405.38732 0.00436 0.00000 0.00000 0.00000 - C 4.45559 0.81748 0.94702 0.04796 0.02567 -0.05060 -1321.80431 520.51727 400.10940 -0.00314 0.00000 0.00000 0.00000 -16 -time= 786.000 (fs) Energy= -92.28606 (Hartree) Temperature= 1139.291 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03216 3.61923 3.55010 -0.00492 -0.01751 -0.01491 574.79057 -157.16313 659.94660 0.01181 0.00000 0.00000 0.00000 - C 0.81999 4.51676 4.48551 0.03959 0.00307 -0.01265 -694.16287 2143.25496 -920.68301 -0.00309 0.00000 0.00000 0.00000 - C -0.20859 1.79031 1.65398 0.07483 -0.00779 0.07373 -1153.29957 -480.20073 -209.36644 -0.00494 0.00000 0.00000 0.00000 - C 0.74591 2.61889 2.59667 0.07079 0.01255 0.00554 159.63541 99.93196 -1555.29799 -0.02399 0.00000 0.00000 0.00000 - C 1.76735 0.04683 1.83628 -0.01545 -0.01655 -0.05771 314.32559 1668.72733 438.72847 -0.00488 0.00000 0.00000 0.00000 - C 2.66347 0.89258 2.66460 -0.00659 0.02489 0.02159 243.09077 432.96947 -600.46885 0.00985 0.00000 0.00000 0.00000 - C 1.70593 1.74964 3.52039 -0.01772 0.01570 0.00742 -1392.15294 70.03758 -1313.17325 -0.00361 0.00000 0.00000 0.00000 - C 2.61416 2.74493 4.36629 -0.04847 -0.02311 0.00300 991.62819 274.16912 221.44639 0.00447 0.00000 0.00000 0.00000 - C 1.84740 1.82119 0.12950 -0.00278 -0.01833 -0.05751 675.19401 -1128.10605 981.66288 -0.01920 0.00000 0.00000 0.00000 - C 2.80546 2.75478 0.94960 -0.03236 -0.05191 -0.04232 -1069.76440 -157.47550 -650.07964 -0.00056 0.00000 0.00000 0.00000 - C 1.89886 3.52855 1.79003 -0.09226 -0.00586 0.04061 1465.10673 -1845.53106 819.16769 0.01624 0.00000 0.00000 0.00000 - C 2.73105 4.37814 2.69196 -0.04697 0.05297 0.01345 -263.33932 664.90297 449.30056 0.01587 0.00000 0.00000 0.00000 - C 3.59354 1.74265 1.76268 0.00901 0.02014 0.03556 -457.61891 -910.81805 293.94639 -0.00443 0.00000 0.00000 0.00000 - C 4.51490 2.62118 2.64430 0.01244 -0.00194 0.06064 37.93905 -634.10732 910.26775 0.00235 0.00000 0.00000 0.00000 - C 3.62404 -0.04941 0.00918 -0.00493 0.00052 -0.02757 1692.17760 -667.41888 283.27174 0.00573 0.00000 0.00000 0.00000 - C 4.44436 0.82375 0.94894 0.06578 0.01191 -0.05057 -1123.54993 626.82731 191.33073 -0.00162 0.00000 0.00000 0.00000 -16 -time= 787.000 (fs) Energy= -92.28235 (Hartree) Temperature= 1106.822 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03770 3.61694 3.55609 -0.01180 -0.01047 -0.02944 554.46848 -229.24645 598.74876 0.00762 0.00000 0.00000 0.00000 - C 0.81469 4.53832 4.47579 0.04303 -0.02029 0.00153 -530.46101 2156.28988 -972.54460 -0.00343 0.00000 0.00000 0.00000 - C -0.21703 5.34519 5.21494 0.07603 0.00483 0.06915 -843.92777 -512.09592 95.89956 -0.00319 0.00000 0.00000 0.00000 - C 0.75044 2.62041 2.58135 0.06776 0.00894 0.01765 452.32174 152.14791 -1531.96039 -0.02266 0.00000 0.00000 0.00000 - C 1.76986 0.06283 1.83829 -0.01926 -0.02764 -0.05895 250.44969 1600.61575 200.58194 -0.00451 0.00000 0.00000 0.00000 - C 2.66563 0.89795 2.65949 -0.00946 0.01919 0.03090 215.84461 536.21175 -510.75964 0.01403 0.00000 0.00000 0.00000 - C 1.69128 1.75099 3.50757 -0.00731 0.01868 0.01459 -1465.42309 135.27052 -1282.06942 -0.00538 0.00000 0.00000 0.00000 - C 2.62207 2.74672 4.36863 -0.05774 -0.02067 -0.00232 791.24422 178.95426 234.27693 0.00510 0.00000 0.00000 0.00000 - C 1.85403 1.80915 0.13694 -0.01278 -0.00499 -0.06913 663.68148 -1203.55991 744.31930 -0.01769 0.00000 0.00000 0.00000 - C 2.79342 2.75106 0.94135 -0.01254 -0.06077 -0.02907 -1203.57412 -371.76142 -824.59169 0.00318 0.00000 0.00000 0.00000 - C 1.90970 3.50985 1.79990 -0.10753 0.01585 0.03078 1083.67241 -1869.42752 987.50893 0.01200 0.00000 0.00000 0.00000 - C 2.72648 4.38698 2.69701 -0.03405 0.03162 0.01530 -457.53164 884.21891 505.35355 0.01199 0.00000 0.00000 0.00000 - C 3.58933 1.73438 1.76709 0.00733 0.03330 0.03074 -420.38161 -827.23731 441.39929 -0.00497 0.00000 0.00000 0.00000 - C 4.51580 2.61476 2.65591 0.02059 0.00336 0.04908 89.37349 -641.80243 1161.43768 0.00070 0.00000 0.00000 0.00000 - C 3.64076 -0.05606 0.01088 -0.02022 0.00825 -0.02298 1671.81138 -664.96104 169.71034 0.00681 0.00000 0.00000 0.00000 - C 4.43584 0.83051 0.94876 0.07810 -0.00073 -0.04917 -851.56826 676.38302 -17.31053 0.00039 0.00000 0.00000 0.00000 -16 -time= 788.000 (fs) Energy= -92.27675 (Hartree) Temperature= 1043.859 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04276 3.61422 3.56086 -0.01752 -0.00388 -0.04151 505.64650 -272.15689 477.35852 0.00342 0.00000 0.00000 0.00000 - C 0.81116 4.55905 4.46613 0.04413 -0.04347 0.01469 -352.59205 2072.81291 -965.88143 -0.00301 0.00000 0.00000 0.00000 - C -0.22232 5.34027 5.21876 0.07523 0.01752 0.06172 -529.63964 -491.74246 382.14210 -0.00146 0.00000 0.00000 0.00000 - C 0.75776 2.62231 2.56677 0.06126 0.00601 0.02950 732.43873 189.51068 -1458.64641 -0.02040 0.00000 0.00000 0.00000 - C 1.77157 0.07770 1.83786 -0.02128 -0.03698 -0.05748 170.77531 1486.75134 -42.78773 -0.00414 0.00000 0.00000 0.00000 - C 2.66739 0.90411 2.65566 -0.01301 0.01228 0.03788 176.69863 615.96981 -382.65465 0.01764 0.00000 0.00000 0.00000 - C 1.67632 1.75312 3.49535 0.00448 0.02043 0.02105 -1495.67118 212.88232 -1221.41463 -0.00681 0.00000 0.00000 0.00000 - C 2.62760 2.74766 4.37088 -0.06326 -0.01818 -0.00600 552.48976 93.87901 225.01505 0.00445 0.00000 0.00000 0.00000 - C 1.86014 1.79692 0.14153 -0.02180 0.00849 -0.07847 610.80427 -1223.79048 458.86489 -0.01626 0.00000 0.00000 0.00000 - C 2.78087 2.74484 0.93191 0.00538 -0.06545 -0.01398 -1255.45761 -622.62581 -944.45063 0.00665 0.00000 0.00000 0.00000 - C 1.91609 3.49182 1.81105 -0.11567 0.03494 0.01916 639.05582 -1803.48420 1115.11711 0.00777 0.00000 0.00000 0.00000 - C 2.72050 4.39714 2.70270 -0.02104 0.01007 0.01565 -598.35854 1015.36759 568.97890 0.00775 0.00000 0.00000 0.00000 - C 3.58543 1.72749 1.77278 0.00738 0.04381 0.02431 -390.10668 -689.15848 568.82820 -0.00498 0.00000 0.00000 0.00000 - C 4.51754 2.60848 2.66956 0.02658 0.00847 0.03452 174.46242 -627.53164 1364.71561 -0.00090 0.00000 0.00000 0.00000 - C 3.65664 -0.06237 0.01163 -0.03497 0.01574 -0.01614 1588.15165 -630.44853 75.06478 0.00780 0.00000 0.00000 0.00000 - C 4.43055 0.83725 0.94656 0.08438 -0.01145 -0.04600 -528.69738 673.76483 -220.24967 0.00247 0.00000 0.00000 0.00000 -16 -time= 789.000 (fs) Energy= -92.27043 (Hartree) Temperature= 963.475 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04709 3.61134 3.56392 -0.02200 0.00177 -0.05024 433.13769 -287.76854 306.02138 -0.00076 0.00000 0.00000 0.00000 - C 0.80946 4.57799 4.45708 0.04296 -0.06533 0.02602 -170.19070 1893.50883 -904.86400 -0.00202 0.00000 0.00000 0.00000 - C -0.22451 5.33608 5.22514 0.07272 0.02926 0.05201 -218.65661 -418.87175 637.62084 0.00006 0.00000 0.00000 0.00000 - C 0.76762 2.62445 2.55340 0.05096 0.00401 0.04070 985.63649 214.79617 -1336.39331 -0.01713 0.00000 0.00000 0.00000 - C 1.77239 0.09104 1.83506 -0.02135 -0.04431 -0.05350 82.70288 1334.26886 -280.16932 -0.00409 0.00000 0.00000 0.00000 - C 2.66862 0.91078 2.65341 -0.01714 0.00463 0.04200 122.83221 667.18494 -225.77911 0.02072 0.00000 0.00000 0.00000 - C 1.66155 1.75610 3.48401 0.01747 0.02078 0.02692 -1477.20736 297.76744 -1134.08676 -0.00799 0.00000 0.00000 0.00000 - C 2.63051 2.74785 4.37289 -0.06529 -0.01574 -0.00797 290.86161 19.13819 200.50331 0.00276 0.00000 0.00000 0.00000 - C 1.86535 1.78503 0.14288 -0.02943 0.02137 -0.08461 520.61443 -1188.25514 134.71354 -0.01467 0.00000 0.00000 0.00000 - C 2.76854 2.73591 0.92189 0.02020 -0.06516 0.00230 -1233.28121 -892.81803 -1001.95670 0.00939 0.00000 0.00000 0.00000 - C 1.91769 3.47523 1.82300 -0.11625 0.05093 0.00533 160.74165 -1658.60575 1194.63297 0.00363 0.00000 0.00000 0.00000 - C 2.71364 4.40771 2.70904 -0.00872 -0.01045 0.01441 -685.40402 1057.41568 633.96691 0.00360 0.00000 0.00000 0.00000 - C 3.58184 1.72241 1.77948 0.00959 0.05078 0.01663 -359.64981 -507.58386 669.61659 -0.00438 0.00000 0.00000 0.00000 - C 4.52039 2.60256 2.68464 0.03006 0.01324 0.01764 284.28295 -592.08846 1507.71843 -0.00239 0.00000 0.00000 0.00000 - C 3.67107 -0.06801 0.01171 -0.04821 0.02253 -0.00775 1443.48455 -564.93169 8.60282 0.00872 0.00000 0.00000 0.00000 - C 4.42876 0.84352 0.94246 0.08459 -0.01972 -0.04065 -179.90475 626.84310 -410.14758 0.00455 0.00000 0.00000 0.00000 -16 -time= 790.000 (fs) Energy= -92.26449 (Hartree) Temperature= 881.110 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05051 3.60854 3.56491 -0.02527 0.00605 -0.05514 342.14110 -280.08081 98.49492 -0.00470 0.00000 0.00000 0.00000 - C 0.80953 4.59422 4.44911 0.03980 -0.08467 0.03486 7.37481 1623.77198 -797.09765 -0.00082 0.00000 0.00000 0.00000 - C -0.22369 5.33311 5.23367 0.06880 0.03901 0.04081 81.95422 -297.54057 852.87011 0.00111 0.00000 0.00000 0.00000 - C 0.77958 2.62677 2.54173 0.03682 0.00286 0.05103 1196.30905 231.72459 -1167.92532 -0.01302 0.00000 0.00000 0.00000 - C 1.77234 0.10256 1.83005 -0.01961 -0.04957 -0.04729 -5.62400 1151.43602 -501.17497 -0.00439 0.00000 0.00000 0.00000 - C 2.66914 0.91764 2.65289 -0.02150 -0.00324 0.04286 51.93436 686.68226 -51.92705 0.02322 0.00000 0.00000 0.00000 - C 1.64750 1.75994 3.47378 0.03127 0.01979 0.03230 -1405.00759 384.05621 -1022.60393 -0.00880 0.00000 0.00000 0.00000 - C 2.63072 2.74740 4.37456 -0.06408 -0.01339 -0.00843 20.87327 -45.57796 167.75752 0.00050 0.00000 0.00000 0.00000 - C 1.86934 1.77404 0.14073 -0.03539 0.03280 -0.08675 398.89457 -1099.51825 -214.90984 -0.01285 0.00000 0.00000 0.00000 - C 2.75704 2.72429 0.91197 0.03152 -0.05983 0.01858 -1149.81028 -1161.86888 -992.26207 0.01107 0.00000 0.00000 0.00000 - C 1.91449 3.46076 1.83517 -0.10947 0.06352 -0.01066 -319.93129 -1447.66284 1216.86957 -0.00028 0.00000 0.00000 0.00000 - C 2.70643 4.41786 2.71598 0.00244 -0.02893 0.01140 -721.50388 1014.57952 693.73360 -0.00012 0.00000 0.00000 0.00000 - C 3.57864 1.71944 1.78686 0.01367 0.05389 0.00827 -320.04858 -297.27864 738.58755 -0.00321 0.00000 0.00000 0.00000 - C 4.52447 2.59719 2.70044 0.03071 0.01779 -0.00056 408.51549 -536.98063 1580.86147 -0.00359 0.00000 0.00000 0.00000 - C 3.68351 -0.07273 0.01148 -0.05923 0.02822 0.00127 1244.12953 -471.41853 -23.25155 0.00948 0.00000 0.00000 0.00000 - C 4.43045 0.84898 0.93668 0.07930 -0.02545 -0.03300 169.79921 545.67653 -578.02236 0.00641 0.00000 0.00000 0.00000 -16 -time= 791.000 (fs) Energy= -92.25983 (Hartree) Temperature= 810.289 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05289 3.60599 3.56361 -0.02757 0.00877 -0.05600 237.72153 -254.75985 -129.37237 -0.00819 0.00000 0.00000 0.00000 - C 0.81125 4.60696 4.44258 0.03509 -0.10024 0.04086 171.98402 1274.00177 -652.86148 0.00030 0.00000 0.00000 0.00000 - C -0.22002 1.77175 1.68388 0.06378 0.04588 0.02892 366.46208 -135.94992 1021.70339 0.00139 0.00000 0.00000 0.00000 - C 0.79307 2.62921 2.53216 0.01913 0.00243 0.06026 1348.59268 243.84109 -956.82141 -0.00848 0.00000 0.00000 0.00000 - C 1.77147 0.11202 1.82308 -0.01646 -0.05287 -0.03933 -86.65473 946.80625 -696.58026 -0.00493 0.00000 0.00000 0.00000 - C 2.66877 0.92438 2.65414 -0.02546 -0.01063 0.04035 -36.89816 673.57820 125.38251 0.02500 0.00000 0.00000 0.00000 - C 1.63474 1.76460 3.46490 0.04544 0.01753 0.03726 -1275.66460 466.17088 -888.94625 -0.00902 0.00000 0.00000 0.00000 - C 2.62828 2.74639 4.37589 -0.05999 -0.01122 -0.00765 -244.02523 -100.65336 133.02550 -0.00186 0.00000 0.00000 0.00000 - C 1.87186 1.76440 0.13499 -0.03948 0.04200 -0.08412 252.62530 -963.59677 -573.46025 -0.01061 0.00000 0.00000 0.00000 - C 2.74684 2.71020 0.90281 0.03935 -0.05015 0.03358 -1019.42239 -1408.94642 -915.30866 0.01142 0.00000 0.00000 0.00000 - C 1.90677 3.44891 1.84690 -0.09567 0.07303 -0.02843 -772.45714 -1184.75240 1172.90499 -0.00321 0.00000 0.00000 0.00000 - C 2.69931 4.42681 2.72339 0.01225 -0.04460 0.00659 -711.37366 895.27503 740.97137 -0.00339 0.00000 0.00000 0.00000 - C 3.57600 1.71870 1.79459 0.01905 0.05312 -0.00004 -263.47353 -74.18384 772.89148 -0.00161 0.00000 0.00000 0.00000 - C 4.52983 2.59256 2.71623 0.02850 0.02234 -0.01912 535.52903 -463.13618 1578.68579 -0.00445 0.00000 0.00000 0.00000 - C 3.69351 -0.07627 0.01130 -0.06757 0.03243 0.00982 999.31189 -354.43890 -17.87444 0.00998 0.00000 0.00000 0.00000 - C 4.43543 0.85338 0.92954 0.06925 -0.02881 -0.02326 497.74292 440.74442 -714.33992 0.00767 0.00000 0.00000 0.00000 -16 -time= 792.000 (fs) Energy= -92.25695 (Hartree) Temperature= 760.204 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05412 3.60381 3.56001 -0.02918 0.00988 -0.05281 123.83839 -218.24925 -360.83904 -0.01115 0.00000 0.00000 0.00000 - C 0.81442 4.61556 4.43774 0.02934 -0.11115 0.04372 317.16740 859.82431 -483.84816 0.00100 0.00000 0.00000 0.00000 - C -0.21372 1.77229 1.69530 0.05787 0.04930 0.01721 630.25727 54.00450 1141.36008 0.00100 0.00000 0.00000 0.00000 - C 0.80734 2.63175 2.52508 -0.00150 0.00248 0.06814 1427.79129 254.13181 -707.57617 -0.00370 0.00000 0.00000 0.00000 - C 1.76993 0.11931 1.81449 -0.01234 -0.05454 -0.03013 -154.60431 728.47070 -859.10138 -0.00564 0.00000 0.00000 0.00000 - C 2.66735 0.93068 2.65706 -0.02828 -0.01683 0.03459 -142.07450 629.90121 292.29024 0.02600 0.00000 0.00000 0.00000 - C 1.62387 1.76999 3.45755 0.05940 0.01419 0.04196 -1087.68963 538.89468 -734.81773 -0.00881 0.00000 0.00000 0.00000 - C 2.62336 2.74492 4.37691 -0.05351 -0.00930 -0.00597 -491.95611 -146.79240 101.46197 -0.00402 0.00000 0.00000 0.00000 - C 1.87276 1.75651 0.12578 -0.04153 0.04820 -0.07637 89.49266 -789.69437 -921.16280 -0.00755 0.00000 0.00000 0.00000 - C 2.73828 2.69404 0.89505 0.04406 -0.03708 0.04599 -856.63119 -1616.03047 -776.40531 0.01049 0.00000 0.00000 0.00000 - C 1.89509 3.44008 1.85745 -0.07604 0.07995 -0.04701 -1167.93220 -882.55616 1055.43968 -0.00506 0.00000 0.00000 0.00000 - C 2.69271 4.43392 2.73107 0.02059 -0.05686 0.00009 -660.64404 711.14501 768.31327 -0.00624 0.00000 0.00000 0.00000 - C 3.57416 1.72016 1.80232 0.02474 0.04888 -0.00755 -184.62905 145.68829 772.80255 0.00024 0.00000 0.00000 0.00000 - C 4.53636 2.58886 2.73123 0.02323 0.02726 -0.03709 653.44707 -370.52473 1499.69956 -0.00508 0.00000 0.00000 0.00000 - C 3.70071 -0.07847 0.01153 -0.07309 0.03483 0.01707 720.02690 -220.09272 22.82481 0.01022 0.00000 0.00000 0.00000 - C 4.44327 0.85660 0.92143 0.05557 -0.03003 -0.01187 784.14003 321.87960 -810.44157 0.00830 0.00000 0.00000 0.00000 -16 -time= 793.000 (fs) Energy= -92.25608 (Hartree) Temperature= 735.470 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05416 3.60204 3.55421 -0.03021 0.00942 -0.04585 3.37692 -177.18861 -579.17612 -0.01347 0.00000 0.00000 0.00000 - C 0.81881 4.61957 4.43471 0.02306 -0.11662 0.04327 438.64701 400.47664 -303.09192 0.00097 0.00000 0.00000 0.00000 - C -0.20503 1.77487 1.70742 0.05128 0.04875 0.00632 869.68902 258.03747 1212.50599 0.00024 0.00000 0.00000 0.00000 - C 0.82156 2.63440 2.52082 -0.02378 0.00284 0.07438 1421.75099 264.61000 -425.85492 0.00109 0.00000 0.00000 0.00000 - C 1.76787 0.12434 1.80466 -0.00783 -0.05491 -0.02014 -205.43531 503.17999 -983.66277 -0.00635 0.00000 0.00000 0.00000 - C 2.66476 0.93628 2.66142 -0.02926 -0.02128 0.02595 -258.83207 560.53177 435.32513 0.02621 0.00000 0.00000 0.00000 - C 1.61545 1.77597 3.45193 0.07241 0.00992 0.04644 -841.93157 597.76891 -561.31012 -0.00843 0.00000 0.00000 0.00000 - C 2.61623 2.74307 4.37768 -0.04482 -0.00765 -0.00374 -713.03636 -185.03286 76.79723 -0.00588 0.00000 0.00000 0.00000 - C 1.87194 1.75060 0.11341 -0.04142 0.05078 -0.06338 -82.04662 -590.20450 -1236.92683 -0.00341 0.00000 0.00000 0.00000 - C 2.73153 2.67635 0.88919 0.04609 -0.02173 0.05465 -674.29962 -1769.11904 -586.25335 0.00842 0.00000 0.00000 0.00000 - C 1.88027 3.43457 1.86606 -0.05208 0.08463 -0.06512 -1482.13085 -551.79173 861.08350 -0.00598 0.00000 0.00000 0.00000 - C 2.68695 4.43868 2.73876 0.02745 -0.06531 -0.00793 -575.35711 476.26276 768.71031 -0.00854 0.00000 0.00000 0.00000 - C 3.57333 1.72364 1.80974 0.02989 0.04170 -0.01352 -82.15625 348.02323 741.61067 0.00214 0.00000 0.00000 0.00000 - C 4.54386 2.58628 2.74469 0.01496 0.03290 -0.05374 749.66939 -257.61138 1346.34952 -0.00560 0.00000 0.00000 0.00000 - C 3.70489 -0.07923 0.01247 -0.07577 0.03533 0.02227 418.00235 -75.88090 93.41759 0.01023 0.00000 0.00000 0.00000 - C 4.45341 0.85858 0.91284 0.03948 -0.02947 0.00035 1014.09008 197.93824 -859.52392 0.00835 0.00000 0.00000 0.00000 -16 -time= 794.000 (fs) Energy= -92.25723 (Hartree) Temperature= 737.356 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05294 3.60065 3.54653 -0.03078 0.00754 -0.03558 -121.36972 -138.07275 -768.79985 -0.01514 0.00000 0.00000 0.00000 - C 0.82415 4.61875 4.43347 0.01652 -0.11644 0.03960 534.14348 -81.50892 -124.23724 0.00023 0.00000 0.00000 0.00000 - C -0.19421 1.77947 1.71981 0.04408 0.04418 -0.00323 1081.85848 459.77906 1238.56883 -0.00065 0.00000 0.00000 0.00000 - C 0.83480 2.63716 2.51964 -0.04573 0.00361 0.07847 1323.56669 276.52077 -118.37580 0.00556 0.00000 0.00000 0.00000 - C 1.76549 0.12710 1.79399 -0.00336 -0.05425 -0.00984 -237.66323 276.33244 -1067.00544 -0.00691 0.00000 0.00000 0.00000 - C 2.66097 0.94101 2.66684 -0.02795 -0.02361 0.01517 -379.65548 472.73571 542.57483 0.02558 0.00000 0.00000 0.00000 - C 1.61002 1.78235 3.44824 0.08357 0.00492 0.05054 -542.42709 638.96946 -369.37951 -0.00795 0.00000 0.00000 0.00000 - C 2.60724 2.74091 4.37829 -0.03426 -0.00629 -0.00111 -898.20802 -216.49619 61.29439 -0.00746 0.00000 0.00000 0.00000 - C 1.86941 1.74680 0.09842 -0.03885 0.04925 -0.04562 -253.15174 -380.07201 -1499.02773 0.00155 0.00000 0.00000 0.00000 - C 2.72670 2.65776 0.88558 0.04570 -0.00527 0.05867 -483.59648 -1858.77249 -360.35412 0.00565 0.00000 0.00000 0.00000 - C 1.86330 3.43255 1.87198 -0.02587 0.08690 -0.08113 -1697.32795 -201.71213 591.80296 -0.00617 0.00000 0.00000 0.00000 - C 2.68234 4.44075 2.74611 0.03276 -0.06959 -0.01696 -461.72904 206.42972 735.88588 -0.01016 0.00000 0.00000 0.00000 - C 3.57375 1.72884 1.81659 0.03368 0.03229 -0.01751 41.56717 520.62111 685.65302 0.00388 0.00000 0.00000 0.00000 - C 4.55197 2.58507 2.75593 0.00377 0.03941 -0.06850 811.66501 -121.41255 1124.09163 -0.00605 0.00000 0.00000 0.00000 - C 3.70594 -0.07853 0.01432 -0.07578 0.03387 0.02507 104.85529 70.36695 185.42854 0.01016 0.00000 0.00000 0.00000 - C 4.46519 0.85935 0.90426 0.02227 -0.02732 0.01258 1177.47262 76.29180 -858.12038 0.00787 0.00000 0.00000 0.00000 -16 -time= 795.000 (fs) Energy= -92.26034 (Hartree) Temperature= 765.594 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05046 3.59959 3.53737 -0.03088 0.00448 -0.02254 -248.57431 -106.69953 -916.06100 -0.01622 0.00000 0.00000 0.00000 - C 0.83018 4.61312 4.43386 0.00992 -0.11039 0.03289 602.51757 -562.73466 39.33635 -0.00091 0.00000 0.00000 0.00000 - C -0.18156 1.78589 1.73206 0.03626 0.03573 -0.01114 1264.18106 642.65884 1225.05234 -0.00175 0.00000 0.00000 0.00000 - C 0.84614 2.64008 2.52170 -0.06504 0.00531 0.07972 1134.54662 291.67160 205.89824 0.00960 0.00000 0.00000 0.00000 - C 1.76298 0.12763 1.78291 0.00073 -0.05280 0.00059 -251.47796 52.22941 -1107.84436 -0.00710 0.00000 0.00000 0.00000 - C 2.65602 0.94477 2.67289 -0.02414 -0.02388 0.00294 -495.14870 375.31867 605.14440 0.02414 0.00000 0.00000 0.00000 - C 1.60806 1.78895 3.44663 0.09189 -0.00048 0.05399 -196.83025 659.53184 -160.59661 -0.00752 0.00000 0.00000 0.00000 - C 2.59685 2.73849 4.37885 -0.02207 -0.00520 0.00176 -1039.77934 -242.29793 56.55147 -0.00877 0.00000 0.00000 0.00000 - C 1.86527 1.74504 0.08154 -0.03370 0.04333 -0.02414 -413.73963 -176.24137 -1687.82179 0.00681 0.00000 0.00000 0.00000 - C 2.72375 2.63896 0.88440 0.04305 0.01138 0.05775 -294.60389 -1880.36310 -117.93417 0.00268 0.00000 0.00000 0.00000 - C 1.84525 3.43413 1.87454 0.00019 0.08606 -0.09342 -1804.23292 157.77775 256.19405 -0.00604 0.00000 0.00000 0.00000 - C 2.67907 4.43994 2.75277 0.03615 -0.06938 -0.02636 -326.24344 -81.09012 665.58896 -0.01081 0.00000 0.00000 0.00000 - C 3.57556 1.73539 1.82272 0.03576 0.02139 -0.01924 180.88290 654.34933 613.11107 0.00530 0.00000 0.00000 0.00000 - C 4.56025 2.58548 2.76434 -0.00990 0.04663 -0.08089 827.30324 41.73171 840.72967 -0.00654 0.00000 0.00000 0.00000 - C 3.70385 -0.07642 0.01721 -0.07339 0.03065 0.02521 -208.39047 210.61376 288.90498 0.01016 0.00000 0.00000 0.00000 - C 4.47788 0.85898 0.89619 0.00503 -0.02368 0.02391 1269.58949 -36.45621 -806.25358 0.00698 0.00000 0.00000 0.00000 -16 -time= 796.000 (fs) Energy= -92.26527 (Hartree) Temperature= 818.886 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04670 3.59871 3.52727 -0.03052 0.00039 -0.00752 -376.19813 -87.97035 -1009.52513 -0.01665 0.00000 0.00000 0.00000 - C 0.83661 4.60293 4.43561 0.00324 -0.09882 0.02354 643.58400 -1018.92515 175.05435 -0.00198 0.00000 0.00000 0.00000 - C -0.16742 1.79380 1.74385 0.02784 0.02392 -0.01725 1414.11929 790.62518 1178.72288 -0.00313 0.00000 0.00000 0.00000 - C 0.85480 2.64322 2.52705 -0.07914 0.00852 0.07738 865.67329 313.83923 535.22088 0.01300 0.00000 0.00000 0.00000 - C 1.76050 0.12597 1.77185 0.00416 -0.05079 0.01087 -248.39972 -165.84139 -1105.65503 -0.00670 0.00000 0.00000 0.00000 - C 2.65007 0.94753 2.67907 -0.01780 -0.02236 -0.00964 -594.92406 276.80959 617.05693 0.02201 0.00000 0.00000 0.00000 - C 1.60989 1.79553 3.44726 0.09630 -0.00596 0.05636 183.11283 657.76526 62.34487 -0.00727 0.00000 0.00000 0.00000 - C 2.58554 2.73585 4.37949 -0.00849 -0.00444 0.00484 -1131.00874 -263.58356 63.57470 -0.00980 0.00000 0.00000 0.00000 - C 1.85974 1.74507 0.06366 -0.02581 0.03322 -0.00051 -553.01878 3.12779 -1787.87583 0.01168 0.00000 0.00000 0.00000 - C 2.72259 2.62063 0.88561 0.03818 0.02759 0.05189 -116.56993 -1833.10219 120.55298 -0.00001 0.00000 0.00000 0.00000 - C 1.82722 3.43927 1.87324 0.02386 0.08121 -0.10030 -1803.41802 513.81768 -130.32164 -0.00588 0.00000 0.00000 0.00000 - C 2.67731 4.43626 2.75833 0.03744 -0.06453 -0.03545 -176.73859 -367.73108 556.35276 -0.01053 0.00000 0.00000 0.00000 - C 3.57885 1.74282 1.82806 0.03602 0.00983 -0.01898 328.75314 742.99808 533.27992 0.00633 0.00000 0.00000 0.00000 - C 4.56811 2.58783 2.76940 -0.02506 0.05397 -0.09038 786.42142 234.76060 506.00467 -0.00730 0.00000 0.00000 0.00000 - C 3.69873 -0.07305 0.02114 -0.06886 0.02595 0.02294 -511.80225 337.55079 392.88945 0.01037 0.00000 0.00000 0.00000 - C 4.49079 0.85764 0.88912 -0.01142 -0.01855 0.03359 1290.41425 -134.14046 -707.67677 0.00586 0.00000 0.00000 0.00000 -16 -time= 797.000 (fs) Energy= -92.27169 (Hartree) Temperature= 894.293 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04167 3.59785 3.51686 -0.02968 -0.00446 0.00873 -502.37081 -86.13674 -1040.97412 -0.01639 0.00000 0.00000 0.00000 - C 0.84318 4.58866 4.43833 -0.00359 -0.08233 0.01231 656.99000 -1427.27772 272.03863 -0.00264 0.00000 0.00000 0.00000 - C -0.15213 1.80270 1.75492 0.01904 0.00951 -0.02148 1529.24112 889.72619 1107.05918 -0.00451 0.00000 0.00000 0.00000 - C 0.86018 2.64671 2.53560 -0.08605 0.01353 0.07094 538.47260 349.27365 854.80544 0.01534 0.00000 0.00000 0.00000 - C 1.75818 0.12221 1.76124 0.00667 -0.04815 0.02077 -231.18192 -375.59870 -1061.07262 -0.00557 0.00000 0.00000 0.00000 - C 2.64338 0.94938 2.68483 -0.00926 -0.01951 -0.02181 -668.50982 184.57854 576.83842 0.01923 0.00000 0.00000 0.00000 - C 1.61570 1.80186 3.45021 0.09592 -0.01121 0.05717 581.29725 633.32932 295.00942 -0.00716 0.00000 0.00000 0.00000 - C 2.57387 2.73303 4.38032 0.00619 -0.00393 0.00813 -1166.10444 -281.73235 83.24372 -0.01067 0.00000 0.00000 0.00000 - C 1.85314 1.74648 0.04576 -0.01565 0.01966 0.02308 -659.70872 140.71071 -1790.32587 0.01560 0.00000 0.00000 0.00000 - C 2.72300 2.60344 0.88896 0.03123 0.04280 0.04174 41.28993 -1718.81409 334.74981 -0.00218 0.00000 0.00000 0.00000 - C 1.81017 3.44776 1.86778 0.04331 0.07151 -0.10047 -1704.73721 849.81451 -545.37037 -0.00561 0.00000 0.00000 0.00000 - C 2.67709 4.42992 2.76243 0.03627 -0.05506 -0.04364 -21.90853 -634.32112 409.41673 -0.00950 0.00000 0.00000 0.00000 - C 3.58362 1.75065 1.83260 0.03471 -0.00157 -0.01717 477.69275 783.87523 454.44073 0.00705 0.00000 0.00000 0.00000 - C 4.57494 2.59241 2.77072 -0.04030 0.06038 -0.09623 682.81048 458.10834 131.95238 -0.00849 0.00000 0.00000 0.00000 - C 3.69077 -0.06860 0.02601 -0.06249 0.02026 0.01853 -796.48968 445.07805 487.35984 0.01086 0.00000 0.00000 0.00000 - C 4.50322 0.85553 0.88342 -0.02649 -0.01200 0.04090 1243.21700 -210.61383 -569.17132 0.00464 0.00000 0.00000 0.00000 -16 -time= 798.000 (fs) Energy= -92.27904 (Hartree) Temperature= 986.070 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03542 3.59680 3.50681 -0.02849 -0.00974 0.02527 -625.04528 -104.44426 -1005.26424 -0.01543 0.00000 0.00000 0.00000 - C 0.84961 4.57099 4.44156 -0.01057 -0.06208 0.00009 642.20472 -1767.52843 322.53454 -0.00262 0.00000 0.00000 0.00000 - C -0.13605 1.81199 1.76510 0.01007 -0.00636 -0.02394 1608.01926 929.18091 1017.86024 -0.00559 0.00000 0.00000 0.00000 - C 0.86201 2.65076 2.54708 -0.08475 0.02017 0.06041 182.74773 405.38081 1147.71607 0.01647 0.00000 0.00000 0.00000 - C 1.75615 0.11647 1.75148 0.00808 -0.04491 0.02995 -203.54118 -574.54931 -975.57542 -0.00362 0.00000 0.00000 0.00000 - C 2.63631 0.95042 2.68970 0.00099 -0.01606 -0.03256 -706.74375 104.06754 486.28301 0.01594 0.00000 0.00000 0.00000 - C 1.62548 1.80773 3.45552 0.09003 -0.01583 0.05594 977.90932 587.11221 530.98122 -0.00718 0.00000 0.00000 0.00000 - C 2.56247 2.73005 4.38149 0.02158 -0.00368 0.01176 -1140.46691 -297.82048 116.48971 -0.01153 0.00000 0.00000 0.00000 - C 1.84590 1.74870 0.02881 -0.00416 0.00410 0.04428 -724.37872 222.13727 -1695.29975 0.01820 0.00000 0.00000 0.00000 - C 2.72470 2.58802 0.89403 0.02243 0.05635 0.02828 170.44011 -1541.69902 506.92600 -0.00394 0.00000 0.00000 0.00000 - C 1.79492 3.45922 1.85817 0.05776 0.05660 -0.09317 -1525.64119 1145.64043 -961.14467 -0.00518 0.00000 0.00000 0.00000 - C 2.67837 4.42130 2.76471 0.03256 -0.04135 -0.05052 128.10447 -861.82872 228.62025 -0.00794 0.00000 0.00000 0.00000 - C 3.58984 1.75843 1.83643 0.03211 -0.01197 -0.01450 621.23403 777.53911 383.06132 0.00738 0.00000 0.00000 0.00000 - C 4.58010 2.59949 2.76806 -0.05394 0.06456 -0.09761 516.21842 707.88408 -266.30497 -0.00999 0.00000 0.00000 0.00000 - C 3.68022 -0.06331 0.03165 -0.05465 0.01401 0.01248 -1054.80570 528.99084 563.57852 0.01154 0.00000 0.00000 0.00000 - C 4.51456 0.85293 0.87942 -0.03961 -0.00392 0.04526 1133.74467 -260.06297 -400.46184 0.00349 0.00000 0.00000 0.00000 -16 -time= 799.000 (fs) Energy= -92.28651 (Hartree) Temperature= 1085.154 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02800 3.59536 3.49780 -0.02707 -0.01491 0.04128 -742.71323 -144.70295 -901.15442 -0.01384 0.00000 0.00000 0.00000 - C 0.85559 4.55074 4.44478 -0.01752 -0.03971 -0.01205 598.62703 -2024.19427 322.53176 -0.00144 0.00000 0.00000 0.00000 - C -0.11955 1.82102 1.77428 0.00117 -0.02261 -0.02503 1649.79230 902.89930 918.49863 -0.00661 0.00000 0.00000 0.00000 - C 0.86034 2.65565 2.56105 -0.07559 0.02727 0.04643 -167.50503 488.81227 1397.11880 0.01644 0.00000 0.00000 0.00000 - C 1.75445 0.10886 1.74296 0.00833 -0.04080 0.03791 -169.98453 -760.20889 -852.11462 -0.00099 0.00000 0.00000 0.00000 - C 2.62929 0.95080 2.69321 0.01236 -0.01266 -0.04111 -702.49180 37.70986 351.31618 0.01242 0.00000 0.00000 0.00000 - C 1.63898 1.81295 3.46314 0.07852 -0.01956 0.05221 1350.29988 521.70094 761.89760 -0.00732 0.00000 0.00000 0.00000 - C 2.55196 2.72692 4.38314 0.03720 -0.00362 0.01578 -1051.12306 -312.99529 164.76631 -0.01219 0.00000 0.00000 0.00000 - C 1.83848 1.75109 0.01368 0.00727 -0.01144 0.06100 -741.43139 239.12700 -1512.57695 0.01902 0.00000 0.00000 0.00000 - C 2.72734 2.57494 0.90026 0.01238 0.06774 0.01290 263.32828 -1308.67109 623.47231 -0.00539 0.00000 0.00000 0.00000 - C 1.78205 3.47302 1.84471 0.06760 0.03706 -0.07857 -1286.67408 1379.66498 -1346.72494 -0.00448 0.00000 0.00000 0.00000 - C 2.68100 4.41097 2.76491 0.02647 -0.02424 -0.05572 262.86336 -1032.74899 19.36800 -0.00596 0.00000 0.00000 0.00000 - C 3.59738 1.76571 1.83966 0.02843 -0.02072 -0.01180 754.15147 728.05830 322.74199 0.00720 0.00000 0.00000 0.00000 - C 4.58303 2.60924 2.76135 -0.06428 0.06512 -0.09359 293.34153 974.85685 -670.25524 -0.01157 0.00000 0.00000 0.00000 - C 3.66742 -0.05744 0.03780 -0.04560 0.00765 0.00544 -1280.60380 586.93777 614.81859 0.01212 0.00000 0.00000 0.00000 - C 4.52426 0.85017 0.87728 -0.05057 0.00563 0.04630 970.12308 -276.24581 -213.70401 0.00259 0.00000 0.00000 0.00000 -16 -time= 800.000 (fs) Energy= -92.29322 (Hartree) Temperature= 1179.924 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01945 3.59329 3.49049 -0.02559 -0.01943 0.05585 -854.40578 -206.41027 -730.83413 -0.01162 0.00000 0.00000 0.00000 - C 0.86086 4.52886 4.44751 -0.02384 -0.01670 -0.02311 526.44260 -2188.41840 272.33924 0.00097 0.00000 0.00000 0.00000 - C -0.10301 1.82911 1.78243 -0.00725 -0.03807 -0.02513 1654.86546 809.35610 814.64468 -0.00758 0.00000 0.00000 0.00000 - C 0.85554 2.66167 2.57693 -0.06011 0.03317 0.03033 -479.80736 601.49629 1588.73660 0.01515 0.00000 0.00000 0.00000 - C 1.75310 0.09958 1.73601 0.00726 -0.03555 0.04389 -135.32542 -928.94375 -695.74004 0.00184 0.00000 0.00000 0.00000 - C 2.62278 0.95065 2.69502 0.02410 -0.00986 -0.04691 -651.13911 -14.69860 181.00781 0.00879 0.00000 0.00000 0.00000 - C 1.65573 1.81736 3.47291 0.06179 -0.02221 0.04586 1675.18489 440.77082 977.40974 -0.00732 0.00000 0.00000 0.00000 - C 2.54299 2.72364 4.38543 0.05253 -0.00383 0.02025 -897.10191 -328.00771 229.66760 -0.01253 0.00000 0.00000 0.00000 - C 1.83137 1.75301 0.00108 0.01707 -0.02489 0.07136 -711.15538 191.79817 -1260.72714 0.01804 0.00000 0.00000 0.00000 - C 2.73048 2.56465 0.90703 0.00185 0.07622 -0.00291 314.72929 -1028.63629 676.45035 -0.00647 0.00000 0.00000 0.00000 - C 1.77198 3.48835 1.82799 0.07376 0.01455 -0.05784 -1006.95058 1532.86396 -1671.95117 -0.00326 0.00000 0.00000 0.00000 - C 2.68472 4.39964 2.76279 0.01857 -0.00501 -0.05920 372.54144 -1133.01431 -211.34928 -0.00379 0.00000 0.00000 0.00000 - C 3.60610 1.77213 1.84240 0.02380 -0.02723 -0.00976 871.95204 642.33834 273.59931 0.00651 0.00000 0.00000 0.00000 - C 4.58331 2.62168 2.75078 -0.07010 0.06101 -0.08373 27.82259 1244.03385 -1057.57107 -0.01291 0.00000 0.00000 0.00000 - C 3.65273 -0.05125 0.04417 -0.03568 0.00173 -0.00211 -1468.91054 618.50360 636.96836 0.01229 0.00000 0.00000 0.00000 - C 4.53187 0.84764 0.87706 -0.05925 0.01633 0.04392 761.25777 -253.03180 -22.65088 0.00190 0.00000 0.00000 0.00000 -16 -time= 801.000 (fs) Energy= -92.29845 (Hartree) Temperature= 1259.527 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00985 3.59042 3.48549 -0.02418 -0.02262 0.06809 -959.92606 -286.81599 -500.11579 -0.00888 0.00000 0.00000 0.00000 - C 0.86514 4.50629 4.44927 -0.02907 0.00551 -0.03210 428.15040 -2257.51906 176.59642 0.00421 0.00000 0.00000 0.00000 - C -0.08675 1.83563 1.78953 -0.01483 -0.05148 -0.02456 1625.18705 651.88003 710.55449 -0.00832 0.00000 0.00000 0.00000 - C 0.84826 2.66905 2.59407 -0.04040 0.03618 0.01369 -728.03854 738.58564 1713.95161 0.01294 0.00000 0.00000 0.00000 - C 1.75204 0.08882 1.73086 0.00513 -0.02877 0.04719 -105.02162 -1075.99984 -514.48743 0.00433 0.00000 0.00000 0.00000 - C 2.61727 0.95009 2.69489 0.03534 -0.00806 -0.04955 -551.21333 -55.52657 -13.15494 0.00502 0.00000 0.00000 0.00000 - C 1.67504 1.82085 3.48458 0.04095 -0.02370 0.03702 1930.93143 348.88401 1166.79975 -0.00692 0.00000 0.00000 0.00000 - C 2.53619 2.72021 4.38856 0.06685 -0.00425 0.02522 -679.64114 -343.88575 313.19262 -0.01256 0.00000 0.00000 0.00000 - C 1.82497 1.75390 -0.00858 0.02419 -0.03460 0.07465 -640.31067 88.82121 -965.88093 0.01577 0.00000 0.00000 0.00000 - C 2.73371 2.55751 0.91367 -0.00831 0.08115 -0.01768 322.66042 -713.57730 664.21974 -0.00723 0.00000 0.00000 0.00000 - C 1.76496 3.50427 1.80887 0.07709 -0.00864 -0.03289 -701.68823 1592.98098 -1911.27937 -0.00159 0.00000 0.00000 0.00000 - C 2.68922 4.38810 2.75823 0.00962 0.01488 -0.06062 449.61137 -1153.78633 -456.29728 -0.00165 0.00000 0.00000 0.00000 - C 3.61580 1.77743 1.84473 0.01821 -0.03110 -0.00914 970.62170 529.71248 233.04437 0.00536 0.00000 0.00000 0.00000 - C 4.58070 2.63664 2.73674 -0.07087 0.05168 -0.06775 -261.71129 1496.22704 -1403.94662 -0.01354 0.00000 0.00000 0.00000 - C 3.63656 -0.04500 0.05045 -0.02515 -0.00339 -0.00969 -1616.15973 625.57965 628.05317 0.01174 0.00000 0.00000 0.00000 - C 4.53704 0.84578 0.87864 -0.06542 0.02762 0.03838 516.54824 -185.56022 158.75019 0.00133 0.00000 0.00000 0.00000 -16 -time= 802.000 (fs) Energy= -92.30183 (Hartree) Temperature= 1316.513 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00074 3.58662 3.48330 -0.02286 -0.02386 0.07729 -1059.66535 -380.42822 -218.64568 -0.00563 0.00000 0.00000 0.00000 - C 0.86822 4.48394 4.44971 -0.03258 0.02561 -0.03819 308.16279 -2234.84667 43.80656 0.00720 0.00000 0.00000 0.00000 - C -0.07111 1.84002 1.79562 -0.02119 -0.06188 -0.02358 1564.10426 438.92065 608.95717 -0.00880 0.00000 0.00000 0.00000 - C 0.83931 2.67793 2.61178 -0.01882 0.03528 -0.00207 -894.85627 888.05823 1770.50668 0.01034 0.00000 0.00000 0.00000 - C 1.75121 0.07686 1.72767 0.00230 -0.02022 0.04711 -83.58103 -1195.04230 -319.42354 0.00628 0.00000 0.00000 0.00000 - C 2.61322 0.94920 2.69271 0.04513 -0.00735 -0.04875 -404.86535 -88.96646 -218.09814 0.00116 0.00000 0.00000 0.00000 - C 1.69605 1.82335 3.49778 0.01748 -0.02385 0.02627 2100.46573 250.78200 1319.78775 -0.00632 0.00000 0.00000 0.00000 - C 2.53216 2.71659 4.39274 0.07939 -0.00507 0.03053 -403.03689 -361.57587 417.39723 -0.01183 0.00000 0.00000 0.00000 - C 1.81957 1.75335 -0.01516 0.02806 -0.03981 0.07103 -540.09693 -54.34104 -657.31487 0.01303 0.00000 0.00000 0.00000 - C 2.73660 2.55373 0.91958 -0.01725 0.08203 -0.03018 288.51116 -378.15524 591.04254 -0.00792 0.00000 0.00000 0.00000 - C 1.76114 3.51985 1.78840 0.07800 -0.03015 -0.00620 -382.72918 1557.15919 -2047.34056 0.00051 0.00000 0.00000 0.00000 - C 2.69411 4.37718 2.75116 0.00043 0.03380 -0.05989 489.61400 -1092.36953 -707.00117 0.00038 0.00000 0.00000 0.00000 - C 3.62626 1.78144 1.84668 0.01136 -0.03233 -0.01031 1046.12856 401.00969 195.17374 0.00382 0.00000 0.00000 0.00000 - C 4.57515 2.65374 2.71990 -0.06691 0.03733 -0.04607 -554.51608 1709.79342 -1684.10888 -0.01318 0.00000 0.00000 0.00000 - C 3.61937 -0.03888 0.05632 -0.01437 -0.00731 -0.01706 -1719.93264 611.45865 587.90817 0.01018 0.00000 0.00000 0.00000 - C 4.53950 0.84507 0.88182 -0.06885 0.03845 0.03019 246.29321 -71.45649 317.35300 0.00075 0.00000 0.00000 0.00000 -16 -time= 803.000 (fs) Energy= -92.30340 (Hartree) Temperature= 1348.654 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01228 3.58183 3.48431 -0.02149 -0.02273 0.08250 -1154.02503 -479.25149 100.87145 -0.00200 0.00000 0.00000 0.00000 - C 0.86996 4.46265 4.44857 -0.03392 0.04232 -0.04084 173.64674 -2129.12307 -114.11018 0.00907 0.00000 0.00000 0.00000 - C -0.05635 1.84185 1.80074 -0.02596 -0.06842 -0.02243 1476.67008 182.91877 511.44214 -0.00881 0.00000 0.00000 0.00000 - C 0.82958 2.68827 2.62940 0.00274 0.02994 -0.01608 -972.47574 1033.75586 1761.93343 0.00756 0.00000 0.00000 0.00000 - C 1.75047 0.06408 1.72642 -0.00065 -0.00988 0.04323 -73.88838 -1278.80905 -124.67813 0.00757 0.00000 0.00000 0.00000 - C 2.61104 0.94801 2.68851 0.05250 -0.00763 -0.04445 -218.09616 -119.52642 -419.69459 -0.00274 0.00000 0.00000 0.00000 - C 1.71778 1.82487 3.51206 -0.00657 -0.02298 0.01419 2172.90585 151.97995 1428.38419 -0.00540 0.00000 0.00000 0.00000 - C 2.53142 2.71276 4.39817 0.08929 -0.00625 0.03586 -74.64036 -382.72957 543.61306 -0.01038 0.00000 0.00000 0.00000 - C 1.81533 1.75116 -0.01879 0.02891 -0.04047 0.06166 -423.89981 -219.10156 -363.67070 0.01027 0.00000 0.00000 0.00000 - C 2.73877 2.55334 0.92424 -0.02446 0.07863 -0.03956 217.35211 -39.17128 466.22700 -0.00838 0.00000 0.00000 0.00000 - C 1.76054 3.53417 1.76767 0.07625 -0.04793 0.01990 -60.04616 1432.31560 -2073.02048 0.00281 0.00000 0.00000 0.00000 - C 2.69903 4.36765 2.74161 -0.00837 0.05039 -0.05668 491.57799 -952.78726 -954.64710 0.00216 0.00000 0.00000 0.00000 - C 3.63720 1.78411 1.84820 0.00315 -0.03095 -0.01342 1093.27848 267.16423 152.50867 0.00192 0.00000 0.00000 0.00000 - C 4.56684 2.67238 2.70115 -0.05937 0.01906 -0.02011 -830.98626 1863.94819 -1874.63492 -0.01168 0.00000 0.00000 0.00000 - C 3.60157 -0.03307 0.06150 -0.00369 -0.00961 -0.02400 -1779.18104 581.05715 517.34774 0.00757 0.00000 0.00000 0.00000 - C 4.53912 0.84594 0.88624 -0.06910 0.04757 0.02031 -38.19232 87.35995 442.12842 0.00045 0.00000 0.00000 0.00000 -16 -time= 804.000 (fs) Energy= -92.30352 (Hartree) Temperature= 1358.889 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02471 3.57609 3.48873 -0.01982 -0.01918 0.08317 -1242.67929 -573.49352 441.95915 0.00153 0.00000 0.00000 0.00000 - C 0.87029 4.44310 4.44574 -0.03283 0.05493 -0.03992 33.61424 -1954.44158 -282.98376 0.00937 0.00000 0.00000 0.00000 - C -0.04265 1.84085 1.80492 -0.02879 -0.07064 -0.02101 1369.52709 -100.22916 418.70298 -0.00830 0.00000 0.00000 0.00000 - C 0.81997 2.69984 2.64635 0.02284 0.02047 -0.02781 -960.94319 1157.26371 1695.44779 0.00529 0.00000 0.00000 0.00000 - C 1.74971 0.05088 1.72696 -0.00290 0.00201 0.03566 -76.39506 -1319.95403 54.04525 0.00812 0.00000 0.00000 0.00000 - C 2.61103 0.94650 2.68248 0.05660 -0.00867 -0.03695 -0.84127 -151.33766 -603.49953 -0.00649 0.00000 0.00000 0.00000 - C 1.73924 1.82544 3.52693 -0.02920 -0.02127 0.00161 2145.92379 56.70396 1487.02075 -0.00434 0.00000 0.00000 0.00000 - C 2.53436 2.70867 4.40509 0.09559 -0.00804 0.04064 294.71099 -408.83514 691.84036 -0.00846 0.00000 0.00000 0.00000 - C 1.81229 1.74730 -0.01988 0.02723 -0.03712 0.04833 -304.19510 -386.72067 -108.73748 0.00780 0.00000 0.00000 0.00000 - C 2.73993 2.55620 0.92727 -0.02953 0.07110 -0.04527 116.42543 285.66292 302.62448 -0.00833 0.00000 0.00000 0.00000 - C 1.76309 3.54651 1.74776 0.07139 -0.06055 0.04320 255.39667 1233.88216 -1990.77938 0.00448 0.00000 0.00000 0.00000 - C 2.70360 4.36020 2.72972 -0.01627 0.06350 -0.05092 457.16891 -744.71317 -1189.00630 0.00354 0.00000 0.00000 0.00000 - C 3.64826 1.78550 1.84917 -0.00644 -0.02721 -0.01805 1106.49863 138.93718 97.01019 -0.00010 0.00000 0.00000 0.00000 - C 4.55608 2.69180 2.68157 -0.04984 -0.00157 0.00821 -1076.26111 1942.47784 -1957.80957 -0.00930 0.00000 0.00000 0.00000 - C 3.58363 -0.02766 0.06568 0.00678 -0.01003 -0.03047 -1794.23350 541.03557 418.08802 0.00458 0.00000 0.00000 0.00000 - C 4.53588 0.84878 0.89150 -0.06566 0.05351 0.00979 -323.71723 283.76161 526.07706 0.00064 0.00000 0.00000 0.00000 -16 -time= 805.000 (fs) Energy= -92.30274 (Hartree) Temperature= 1353.546 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03796 3.56956 3.49659 -0.01734 -0.01352 0.07877 -1324.42183 -653.11705 785.76407 0.00480 0.00000 0.00000 0.00000 - C 0.86927 4.42583 4.44126 -0.02949 0.06342 -0.03559 -101.88828 -1727.63935 -448.10781 0.00803 0.00000 0.00000 0.00000 - C -0.03014 1.83692 1.80824 -0.02944 -0.06842 -0.01954 1250.72394 -392.62519 331.77579 -0.00774 0.00000 0.00000 0.00000 - C 0.81131 2.71226 2.66216 0.04047 0.00791 -0.03685 -866.28515 1241.58977 1580.40907 0.00387 0.00000 0.00000 0.00000 - C 1.74882 0.03776 1.72898 -0.00376 0.01469 0.02508 -88.17972 -1311.94870 201.41605 0.00831 0.00000 0.00000 0.00000 - C 2.61336 0.94462 2.67491 0.05672 -0.01007 -0.02669 233.38429 -187.49174 -756.30392 -0.01000 0.00000 0.00000 0.00000 - C 1.75949 1.82512 3.54187 -0.04857 -0.01874 -0.01050 2025.41257 -31.55927 1493.63771 -0.00323 0.00000 0.00000 0.00000 - C 2.54126 2.70425 4.41369 0.09755 -0.01055 0.04397 690.14794 -442.40941 859.82927 -0.00621 0.00000 0.00000 0.00000 - C 1.81037 1.74189 -0.01897 0.02366 -0.03046 0.03274 -191.40045 -540.50017 91.01097 0.00528 0.00000 0.00000 0.00000 - C 2.73988 2.56199 0.92842 -0.03243 0.05981 -0.04714 -5.44673 579.30149 115.40648 -0.00786 0.00000 0.00000 0.00000 - C 1.76860 3.55634 1.72964 0.06280 -0.06729 0.06198 550.78788 983.21287 -1812.22846 0.00512 0.00000 0.00000 0.00000 - C 2.70750 4.35538 2.71573 -0.02284 0.07227 -0.04250 390.13518 -482.50737 -1399.58099 0.00497 0.00000 0.00000 0.00000 - C 3.65906 1.78576 1.84940 -0.01720 -0.02151 -0.02343 1080.08042 26.11208 22.32775 -0.00198 0.00000 0.00000 0.00000 - C 4.54326 2.71116 2.66233 -0.03964 -0.02276 0.03667 -1282.09272 1935.66854 -1923.89772 -0.00608 0.00000 0.00000 0.00000 - C 3.56597 -0.02267 0.06860 0.01668 -0.00860 -0.03632 -1765.99048 499.23790 292.03848 0.00153 0.00000 0.00000 0.00000 - C 4.52993 0.85383 0.89716 -0.05799 0.05493 -0.00037 -594.96687 504.67560 566.50326 0.00119 0.00000 0.00000 0.00000 -16 -time= 806.000 (fs) Energy= -92.30149 (Hartree) Temperature= 1339.418 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05191 3.56247 3.50770 -0.01344 -0.00633 0.06908 -1395.89954 -709.28661 1111.37919 0.00769 0.00000 0.00000 0.00000 - C 0.86704 4.41117 4.43531 -0.02430 0.06775 -0.02836 -223.62129 -1465.72978 -595.31576 0.00547 0.00000 0.00000 0.00000 - C -0.01885 1.83016 1.81075 -0.02788 -0.06216 -0.01788 1129.22542 -675.82078 250.92757 -0.00710 0.00000 0.00000 0.00000 - C 0.80432 2.72500 2.67644 0.05476 -0.00640 -0.04291 -698.73095 1274.01126 1427.96534 0.00253 0.00000 0.00000 0.00000 - C 1.74779 0.02524 1.73203 -0.00265 0.02715 0.01270 -103.49792 -1251.48439 305.04890 0.00830 0.00000 0.00000 0.00000 - C 2.61804 0.94233 2.66624 0.05269 -0.01141 -0.01446 468.11492 -229.39715 -866.74884 -0.01334 0.00000 0.00000 0.00000 - C 1.77774 1.82403 3.55637 -0.06323 -0.01519 -0.02117 1824.81605 -109.32534 1450.15145 -0.00201 0.00000 0.00000 0.00000 - C 2.55220 2.69939 4.42411 0.09454 -0.01381 0.04506 1093.66095 -486.33267 1041.55063 -0.00381 0.00000 0.00000 0.00000 - C 1.80944 1.73522 -0.01671 0.01889 -0.02129 0.01662 -93.36756 -666.73088 226.31715 0.00242 0.00000 0.00000 0.00000 - C 2.73849 2.57025 0.92762 -0.03353 0.04536 -0.04531 -139.32873 826.31040 -79.57692 -0.00707 0.00000 0.00000 0.00000 - C 1.77670 3.56339 1.71408 0.05004 -0.06782 0.07493 810.64700 704.71529 -1556.05785 0.00514 0.00000 0.00000 0.00000 - C 2.71046 4.35354 2.69998 -0.02797 0.07630 -0.03155 295.91223 -183.98913 -1575.37308 0.00646 0.00000 0.00000 0.00000 - C 3.66915 1.78513 1.84865 -0.02855 -0.01423 -0.02865 1009.16047 -63.10773 -74.61011 -0.00353 0.00000 0.00000 0.00000 - C 4.52880 2.72957 2.64461 -0.02961 -0.04297 0.06328 -1445.77480 1841.26610 -1772.36446 -0.00184 0.00000 0.00000 0.00000 - C 3.54900 -0.01804 0.07002 0.02573 -0.00542 -0.04133 -1696.80000 463.39348 141.80536 -0.00126 0.00000 0.00000 0.00000 - C 4.52159 0.86114 0.90281 -0.04598 0.05108 -0.00955 -834.51626 731.50794 564.90142 0.00195 0.00000 0.00000 0.00000 -16 -time= 807.000 (fs) Energy= -92.29990 (Hartree) Temperature= 1320.857 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06643 3.55511 3.52167 -0.00742 0.00186 0.05398 -1451.34758 -735.61764 1396.84946 0.01026 0.00000 0.00000 0.00000 - C 0.86380 4.39931 4.42818 -0.01790 0.06817 -0.01881 -323.95353 -1185.76972 -712.70705 0.00221 0.00000 0.00000 0.00000 - C -0.00871 1.82083 1.81252 -0.02435 -0.05235 -0.01626 1014.08009 -932.96866 176.85867 -0.00623 0.00000 0.00000 0.00000 - C 0.79960 2.73747 2.68894 0.06527 -0.02112 -0.04570 -472.20005 1247.39675 1250.42187 0.00053 0.00000 0.00000 0.00000 - C 1.74665 0.01385 1.73560 0.00035 0.03822 0.00022 -114.32739 -1139.39315 357.43295 0.00817 0.00000 0.00000 0.00000 - C 2.62490 0.93956 2.65698 0.04462 -0.01245 -0.00115 686.08653 -276.74549 -926.66294 -0.01660 0.00000 0.00000 0.00000 - C 1.79337 1.82231 3.56999 -0.07257 -0.01048 -0.02983 1563.52064 -172.29077 1362.49612 -0.00052 0.00000 0.00000 0.00000 - C 2.56705 2.69395 4.43638 0.08623 -0.01752 0.04293 1484.67527 -543.58641 1227.73366 -0.00171 0.00000 0.00000 0.00000 - C 1.80929 1.72767 -0.01376 0.01321 -0.01017 0.00114 -15.15326 -754.89770 294.90226 -0.00063 0.00000 0.00000 0.00000 - C 2.73571 2.58039 0.92495 -0.03318 0.02828 -0.04000 -277.81182 1013.68499 -267.04691 -0.00575 0.00000 0.00000 0.00000 - C 1.78688 3.56763 1.70162 0.03332 -0.06260 0.08190 1017.67289 424.14893 -1246.39822 0.00483 0.00000 0.00000 0.00000 - C 2.71227 4.35485 2.68292 -0.03159 0.07548 -0.01839 180.38197 131.30509 -1705.92897 0.00783 0.00000 0.00000 0.00000 - C 3.67807 1.78391 1.84672 -0.03997 -0.00585 -0.03262 891.23349 -122.08397 -193.18850 -0.00446 0.00000 0.00000 0.00000 - C 4.51312 2.74621 2.62950 -0.01988 -0.06094 0.08617 -1568.07270 1663.44562 -1510.85791 0.00266 0.00000 0.00000 0.00000 - C 3.53310 -0.01363 0.06973 0.03371 -0.00097 -0.04522 -1590.27515 440.82186 -29.18871 -0.00351 0.00000 0.00000 0.00000 - C 4.51134 0.87057 0.90807 -0.03008 0.04206 -0.01766 -1024.50940 942.55028 525.28422 0.00290 0.00000 0.00000 0.00000 -16 -time= 808.000 (fs) Energy= -92.29777 (Hartree) Temperature= 1296.999 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08125 3.54783 3.53787 0.00135 0.01054 0.03376 -1481.98350 -727.84303 1619.83847 0.01226 0.00000 0.00000 0.00000 - C 0.85982 4.39027 4.42027 -0.01079 0.06503 -0.00780 -397.89539 -903.79978 -790.67193 -0.00097 0.00000 0.00000 0.00000 - C 0.00042 1.80934 1.81361 -0.01903 -0.03970 -0.01484 913.47701 -1149.31806 109.46191 -0.00523 0.00000 0.00000 0.00000 - C 0.79758 2.74907 2.69955 0.07180 -0.03506 -0.04514 -202.29468 1160.15747 1061.27192 -0.00239 0.00000 0.00000 0.00000 - C 1.74552 0.00404 1.73918 0.00476 0.04668 -0.01051 -112.82926 -981.25285 358.17574 0.00801 0.00000 0.00000 0.00000 - C 2.63361 0.93628 2.64766 0.03315 -0.01289 0.01223 870.63393 -328.12783 -931.61150 -0.01946 0.00000 0.00000 0.00000 - C 1.80601 1.82015 3.58238 -0.07656 -0.00474 -0.03618 1263.54412 -215.52224 1238.97100 0.00131 0.00000 0.00000 0.00000 - C 2.58546 2.68779 4.45043 0.07283 -0.02108 0.03713 1841.25992 -615.93235 1405.03113 -0.00002 0.00000 0.00000 0.00000 - C 1.80968 1.71971 -0.01076 0.00682 0.00227 -0.01279 39.52906 -796.86074 299.45129 -0.00401 0.00000 0.00000 0.00000 - C 2.73156 2.59170 0.92063 -0.03196 0.00927 -0.03162 -414.94078 1130.71256 -432.59150 -0.00346 0.00000 0.00000 0.00000 - C 1.79844 3.56928 1.69254 0.01361 -0.05269 0.08341 1155.50482 165.42988 -907.97622 0.00429 0.00000 0.00000 0.00000 - C 2.71276 4.35929 2.66509 -0.03365 0.07015 -0.00361 49.84605 443.48042 -1782.12630 0.00917 0.00000 0.00000 0.00000 - C 3.68533 1.78245 1.84344 -0.05091 0.00325 -0.03446 726.01784 -146.15991 -328.22337 -0.00485 0.00000 0.00000 0.00000 - C 4.49662 2.76032 2.61795 -0.01031 -0.07522 0.10359 -1650.19709 1411.59044 -1154.75408 0.00658 0.00000 0.00000 0.00000 - C 3.51859 -0.00926 0.06756 0.04040 0.00402 -0.04744 -1450.84118 436.90826 -216.32894 -0.00514 0.00000 0.00000 0.00000 - C 4.49985 0.88173 0.91259 -0.01154 0.02877 -0.02486 -1148.83087 1116.53777 452.08238 0.00392 0.00000 0.00000 0.00000 -16 -time= 809.000 (fs) Energy= -92.29468 (Hartree) Temperature= 1263.269 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09601 3.54099 3.55546 0.01299 0.01959 0.00950 -1476.38421 -683.88089 1759.19512 0.01368 0.00000 0.00000 0.00000 - C 0.85539 4.38393 4.41204 -0.00352 0.05904 0.00400 -442.50160 -634.55744 -823.15067 -0.00355 0.00000 0.00000 0.00000 - C 0.00877 1.79621 1.81409 -0.01236 -0.02502 -0.01368 834.79235 -1313.10275 47.88177 -0.00424 0.00000 0.00000 0.00000 - C 0.79853 2.75923 2.70830 0.07449 -0.04733 -0.04149 94.56654 1015.54418 874.39590 -0.00627 0.00000 0.00000 0.00000 - C 1.74459 -0.00384 1.74233 0.00973 0.05158 -0.01794 -93.12217 -787.90885 314.51207 0.00740 0.00000 0.00000 0.00000 - C 2.64369 0.93247 2.63885 0.01907 -0.01263 0.02476 1007.71040 -381.05896 -881.26053 -0.02125 0.00000 0.00000 0.00000 - C 1.81548 1.81781 3.59327 -0.07572 0.00171 -0.04036 947.01076 -234.75427 1089.17644 0.00319 0.00000 0.00000 0.00000 - C 2.60688 2.68076 4.46602 0.05522 -0.02369 0.02771 2142.37665 -702.73585 1558.34071 0.00160 0.00000 0.00000 0.00000 - C 1.81036 1.71184 -0.00830 -0.00019 0.01534 -0.02465 67.72177 -787.12950 246.33775 -0.00751 0.00000 0.00000 0.00000 - C 2.72609 2.60339 0.91499 -0.03042 -0.01084 -0.02085 -547.08875 1169.42041 -563.56704 -0.00047 0.00000 0.00000 0.00000 - C 1.81055 3.56876 1.68690 -0.00765 -0.03976 0.08063 1211.78195 -52.04245 -563.35740 0.00366 0.00000 0.00000 0.00000 - C 2.71187 4.36663 2.64712 -0.03414 0.06097 0.01171 -89.28510 733.86870 -1797.28007 0.01030 0.00000 0.00000 0.00000 - C 3.69048 1.78113 1.83873 -0.06076 0.01256 -0.03364 515.56050 -132.34877 -470.94260 -0.00485 0.00000 0.00000 0.00000 - C 4.47969 2.77133 2.61069 -0.00057 -0.08468 0.11397 -1692.81626 1100.96836 -726.68581 0.00962 0.00000 0.00000 0.00000 - C 3.50576 -0.00472 0.06344 0.04576 0.00870 -0.04745 -1283.80928 453.87735 -412.67995 -0.00632 0.00000 0.00000 0.00000 - C 4.48789 0.89409 0.91608 0.00798 0.01274 -0.03161 -1196.51355 1235.84073 349.08432 0.00501 0.00000 0.00000 0.00000 -16 -time= 810.000 (fs) Energy= -92.29037 (Hartree) Temperature= 1214.759 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11024 3.53497 3.57344 0.02697 0.02863 -0.01708 -1422.67253 -602.43440 1798.32027 0.01470 0.00000 0.00000 0.00000 - C 0.85082 4.38003 4.40397 0.00360 0.05101 0.01579 -457.01822 -389.98688 -806.75857 -0.00527 0.00000 0.00000 0.00000 - C 0.01661 1.78205 1.81400 -0.00482 -0.00928 -0.01284 783.71032 -1416.11474 -8.82436 -0.00311 0.00000 0.00000 0.00000 - C 0.80255 2.76743 2.71532 0.07375 -0.05745 -0.03546 402.55452 820.29968 702.70174 -0.01085 0.00000 0.00000 0.00000 - C 1.74406 -0.00958 1.74473 0.01432 0.05235 -0.02112 -52.87499 -574.21317 240.19174 0.00633 0.00000 0.00000 0.00000 - C 2.65455 0.92814 2.63106 0.00351 -0.01157 0.03560 1086.58560 -432.84810 -779.05816 -0.02176 0.00000 0.00000 0.00000 - C 1.82182 1.81553 3.60250 -0.07053 0.00820 -0.04249 633.97841 -227.23337 922.14619 0.00486 0.00000 0.00000 0.00000 - C 2.63059 2.67276 4.48274 0.03481 -0.02439 0.01511 2370.71924 -800.23450 1672.76420 0.00305 0.00000 0.00000 0.00000 - C 1.81103 1.70460 -0.00686 -0.00777 0.02834 -0.03402 66.94008 -723.25587 144.24395 -0.01074 0.00000 0.00000 0.00000 - C 2.71936 2.61464 0.90849 -0.02881 -0.03088 -0.00852 -672.84166 1125.04157 -649.91657 0.00264 0.00000 0.00000 0.00000 - C 1.82235 3.56660 1.68460 -0.02888 -0.02552 0.07484 1180.15845 -216.00196 -230.14254 0.00308 0.00000 0.00000 0.00000 - C 2.70957 4.37649 2.62963 -0.03307 0.04888 0.02644 -230.39997 986.41994 -1749.02451 0.01126 0.00000 0.00000 0.00000 - C 3.69313 1.78033 1.83263 -0.06908 0.02130 -0.03002 264.37555 -79.97952 -610.17790 -0.00444 0.00000 0.00000 0.00000 - C 4.46274 2.77885 2.60813 0.00974 -0.08899 0.11662 -1695.15682 751.30384 -255.64373 0.01145 0.00000 0.00000 0.00000 - C 3.49481 0.00018 0.05735 0.04963 0.01218 -0.04467 -1094.57429 490.27828 -609.03472 -0.00712 0.00000 0.00000 0.00000 - C 4.47625 0.90698 0.91826 0.02653 -0.00421 -0.03810 -1163.48371 1288.95919 218.21298 0.00592 0.00000 0.00000 0.00000 -16 -time= 811.000 (fs) Energy= -92.28508 (Hartree) Temperature= 1150.775 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12335 3.53013 3.59072 0.04224 0.03714 -0.04390 -1311.15232 -483.69374 1727.69205 0.01547 0.00000 0.00000 0.00000 - C 0.84640 4.37824 4.39656 0.01030 0.04176 0.02674 -442.11900 -178.70397 -741.50322 -0.00638 0.00000 0.00000 0.00000 - C 0.02425 1.76751 1.81338 0.00315 0.00642 -0.01214 763.80790 -1454.13262 -61.94280 -0.00156 0.00000 0.00000 0.00000 - C 0.80963 2.77326 2.72088 0.07013 -0.06507 -0.02794 707.50515 583.12973 556.06847 -0.01589 0.00000 0.00000 0.00000 - C 1.74412 -0.01316 1.74626 0.01785 0.04905 -0.01971 6.36913 -357.39797 152.83874 0.00541 0.00000 0.00000 0.00000 - C 2.66556 0.92334 2.62474 -0.01248 -0.00965 0.04411 1101.12329 -480.30669 -631.88874 -0.02112 0.00000 0.00000 0.00000 - C 1.82524 1.81360 3.60996 -0.06187 0.01376 -0.04293 342.38783 -192.95803 746.43994 0.00635 0.00000 0.00000 0.00000 - C 2.65574 2.66375 4.50010 0.01331 -0.02255 0.00025 2514.67803 -900.72861 1735.20648 0.00418 0.00000 0.00000 0.00000 - C 1.81138 1.69855 -0.00682 -0.01591 0.04042 -0.04057 34.84183 -605.73266 3.57271 -0.01341 0.00000 0.00000 0.00000 - C 2.71144 2.62462 0.90164 -0.02725 -0.04939 0.00434 -791.91818 997.72367 -685.17685 0.00528 0.00000 0.00000 0.00000 - C 1.83296 3.56339 1.68539 -0.04852 -0.01155 0.06708 1060.76316 -321.16819 79.27494 0.00286 0.00000 0.00000 0.00000 - C 2.70590 4.38838 2.61323 -0.03047 0.03477 0.03955 -367.09018 1188.87680 -1639.73688 0.01163 0.00000 0.00000 0.00000 - C 3.69291 1.78041 1.82528 -0.07533 0.02867 -0.02410 -21.22701 8.45425 -734.31886 -0.00365 0.00000 0.00000 0.00000 - C 4.44619 2.78268 2.61040 0.02069 -0.08845 0.11169 -1654.86412 383.72086 226.51464 0.01194 0.00000 0.00000 0.00000 - C 3.48592 0.00559 0.04941 0.05188 0.01403 -0.03887 -889.33831 541.00598 -793.72144 -0.00767 0.00000 0.00000 0.00000 - C 4.46571 0.91970 0.91887 0.04223 -0.02038 -0.04391 -1053.76720 1271.91119 60.68081 0.00654 0.00000 0.00000 0.00000 -16 -time= 812.000 (fs) Energy= -92.27959 (Hartree) Temperature= 1078.056 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13471 3.52683 3.60618 0.05722 0.04405 -0.06839 -1136.50560 -329.88657 1546.28670 0.01589 0.00000 0.00000 0.00000 - C 0.84241 4.37818 4.39025 0.01653 0.03214 0.03594 -399.51580 -5.76750 -630.87858 -0.00723 0.00000 0.00000 0.00000 - C 0.03202 1.75323 1.81226 0.01088 0.02099 -0.01118 776.83108 -1427.33369 -112.05448 0.00096 0.00000 0.00000 0.00000 - C 0.81960 2.77641 2.72529 0.06433 -0.06998 -0.02004 997.48619 314.37441 440.61757 -0.02095 0.00000 0.00000 0.00000 - C 1.74492 -0.01470 1.74697 0.02013 0.04227 -0.01425 80.19075 -154.34472 71.43299 0.00463 0.00000 0.00000 0.00000 - C 2.67606 0.91814 2.62025 -0.02779 -0.00685 0.04976 1049.54274 -519.95347 -449.41298 -0.01938 0.00000 0.00000 0.00000 - C 1.82611 1.81225 3.61565 -0.05045 0.01771 -0.04202 86.59661 -135.80711 569.01672 0.00762 0.00000 0.00000 0.00000 - C 2.68143 2.65382 4.51746 -0.00821 -0.01747 -0.01584 2569.72531 -993.69938 1736.32409 0.00480 0.00000 0.00000 0.00000 - C 1.81107 1.69416 -0.00846 -0.02440 0.05093 -0.04422 -30.92539 -438.33643 -164.09513 -0.01540 0.00000 0.00000 0.00000 - C 2.70239 2.63256 0.89497 -0.02544 -0.06459 0.01637 -904.58850 793.77847 -667.15312 0.00727 0.00000 0.00000 0.00000 - C 1.84156 3.55970 1.68896 -0.06528 0.00091 0.05807 860.17155 -368.66196 356.70702 0.00322 0.00000 0.00000 0.00000 - C 2.70097 4.40171 2.59847 -0.02641 0.01974 0.05032 -493.06232 1332.89005 -1476.15371 0.01115 0.00000 0.00000 0.00000 - C 3.68959 1.78168 1.81694 -0.07902 0.03379 -0.01670 -332.66285 127.27012 -833.89575 -0.00268 0.00000 0.00000 0.00000 - C 4.43050 2.78287 2.61728 0.03181 -0.08383 0.09996 -1569.32320 18.28370 688.40007 0.01136 0.00000 0.00000 0.00000 - C 3.47917 0.01159 0.03986 0.05249 0.01397 -0.03011 -674.82237 599.26522 -954.34035 -0.00815 0.00000 0.00000 0.00000 - C 4.45692 0.93158 0.91766 0.05366 -0.03426 -0.04840 -879.13821 1187.92886 -120.80108 0.00688 0.00000 0.00000 0.00000 -16 -time= 813.000 (fs) Energy= -92.27513 (Hartree) Temperature= 1010.407 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14371 3.52536 3.61882 0.07021 0.04805 -0.08808 -899.94979 -147.63786 1263.71493 0.01569 0.00000 0.00000 0.00000 - C 0.83909 4.37945 4.38543 0.02229 0.02285 0.04266 -331.19486 127.22117 -482.08622 -0.00783 0.00000 0.00000 0.00000 - C 0.04023 1.73983 1.81068 0.01760 0.03340 -0.00953 821.80002 -1340.44241 -158.10698 0.00424 0.00000 0.00000 0.00000 - C 0.83223 2.77666 2.72887 0.05671 -0.07207 -0.01270 1263.44515 25.16212 357.96858 -0.02533 0.00000 0.00000 0.00000 - C 1.74656 -0.01450 1.74710 0.02131 0.03288 -0.00566 163.42229 20.54469 12.68828 0.00394 0.00000 0.00000 0.00000 - C 2.68541 0.91266 2.61781 -0.04130 -0.00306 0.05225 934.61598 -548.16553 -243.47797 -0.01657 0.00000 0.00000 0.00000 - C 1.82489 1.81162 3.61960 -0.03702 0.01950 -0.03999 -121.99337 -62.44684 395.49040 0.00862 0.00000 0.00000 0.00000 - C 2.70679 2.64316 4.53417 -0.02900 -0.00891 -0.03238 2535.78297 -1065.79599 1671.03798 0.00475 0.00000 0.00000 0.00000 - C 1.80975 1.69189 -0.01193 -0.03295 0.05912 -0.04476 -131.83070 -227.64186 -346.74456 -0.01687 0.00000 0.00000 0.00000 - C 2.69230 2.63783 0.88898 -0.02298 -0.07452 0.02623 -1009.78774 526.86937 -599.30235 0.00887 0.00000 0.00000 0.00000 - C 1.84747 3.55606 1.69493 -0.07821 0.01105 0.04832 590.24146 -364.77055 596.97974 0.00363 0.00000 0.00000 0.00000 - C 2.69494 4.41585 2.58579 -0.02089 0.00457 0.05816 -602.25580 1414.63780 -1267.90323 0.01027 0.00000 0.00000 0.00000 - C 3.68299 1.78435 1.80792 -0.07977 0.03574 -0.00872 -659.37600 267.08470 -902.76615 -0.00179 0.00000 0.00000 0.00000 - C 4.41612 2.77958 2.62830 0.04230 -0.07607 0.08265 -1437.81587 -328.17604 1101.89152 0.01016 0.00000 0.00000 0.00000 - C 3.47459 0.01816 0.02908 0.05177 0.01215 -0.01870 -457.83112 657.16346 -1078.65180 -0.00871 0.00000 0.00000 0.00000 - C 4.45035 0.94204 0.91445 0.05975 -0.04475 -0.05049 -657.27262 1046.39376 -320.73217 0.00695 0.00000 0.00000 0.00000 -16 -time= 814.000 (fs) Energy= -92.27289 (Hartree) Temperature= 964.534 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14981 3.52587 3.62782 0.07973 0.04786 -0.10097 -609.61586 51.03925 899.74489 0.01441 0.00000 0.00000 0.00000 - C 0.83670 4.38167 4.38237 0.02759 0.01435 0.04626 -238.99591 221.72711 -305.52247 -0.00781 0.00000 0.00000 0.00000 - C 0.04918 1.72781 1.80871 0.02264 0.04292 -0.00679 894.60602 -1202.35065 -197.33077 0.00740 0.00000 0.00000 0.00000 - C 0.84721 2.77393 2.73193 0.04747 -0.07110 -0.00676 1497.98319 -272.77917 305.66760 -0.02810 0.00000 0.00000 0.00000 - C 1.74907 -0.01293 1.74699 0.02172 0.02191 0.00486 251.55861 156.51062 -10.53848 0.00329 0.00000 0.00000 0.00000 - C 2.69304 0.90705 2.61754 -0.05225 0.00176 0.05133 763.91097 -560.80245 -27.23874 -0.01292 0.00000 0.00000 0.00000 - C 1.82214 1.81180 3.62191 -0.02224 0.01887 -0.03710 -275.01433 18.20694 230.33038 0.00912 0.00000 0.00000 0.00000 - C 2.73095 2.63213 4.54954 -0.04793 0.00280 -0.04838 2415.93111 -1102.60028 1537.33893 0.00435 0.00000 0.00000 0.00000 - C 1.80707 1.69205 -0.01725 -0.04102 0.06441 -0.04219 -268.03095 16.82248 -531.61029 -0.01801 0.00000 0.00000 0.00000 - C 2.68125 2.64001 0.88407 -0.01937 -0.07750 0.03265 -1104.73750 218.76816 -490.67891 0.01027 0.00000 0.00000 0.00000 - C 1.85014 3.55287 1.70290 -0.08664 0.01838 0.03801 266.91696 -319.07454 796.94766 0.00354 0.00000 0.00000 0.00000 - C 2.68806 4.43019 2.57552 -0.01410 -0.00974 0.06269 -688.57828 1433.53387 -1027.23439 0.00951 0.00000 0.00000 0.00000 - C 3.67310 1.78850 1.79853 -0.07714 0.03386 -0.00097 -989.15266 414.86559 -938.61138 -0.00110 0.00000 0.00000 0.00000 - C 4.40349 2.77316 2.64274 0.05113 -0.06616 0.06111 -1262.88775 -642.68168 1443.78849 0.00875 0.00000 0.00000 0.00000 - C 3.47215 0.02523 0.01752 0.05008 0.00877 -0.00523 -243.71641 707.43271 -1155.77207 -0.00955 0.00000 0.00000 0.00000 - C 4.44625 0.95066 0.90916 0.06014 -0.05120 -0.04942 -410.17723 861.38204 -529.28046 0.00685 0.00000 0.00000 0.00000 -16 -time= 815.000 (fs) Energy= -92.27361 (Hartree) Temperature= 953.999 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15261 3.52836 3.63264 0.08473 0.04272 -0.10583 -279.93157 248.87710 482.53296 0.01210 0.00000 0.00000 0.00000 - C 0.83546 4.38448 4.38123 0.03243 0.00695 0.04651 -124.86438 281.01770 -114.03523 -0.00714 0.00000 0.00000 0.00000 - C 0.05906 1.71756 1.80646 0.02527 0.04916 -0.00277 988.24388 -1024.95206 -225.16440 0.00977 0.00000 0.00000 0.00000 - C 0.86416 2.76826 2.73471 0.03662 -0.06704 -0.00267 1694.28929 -566.81124 277.94933 -0.02906 0.00000 0.00000 0.00000 - C 1.75249 -0.01046 1.74709 0.02163 0.01027 0.01609 341.41532 247.06696 9.79114 0.00288 0.00000 0.00000 0.00000 - C 2.69852 0.90151 2.61939 -0.06008 0.00754 0.04710 547.93381 -553.56016 185.20217 -0.00876 0.00000 0.00000 0.00000 - C 1.81847 1.81277 3.62268 -0.00666 0.01575 -0.03347 -366.91364 96.18799 77.18525 0.00947 0.00000 0.00000 0.00000 - C 2.75313 2.62122 4.56292 -0.06422 0.01661 -0.06260 2217.81651 -1091.07398 1337.53519 0.00348 0.00000 0.00000 0.00000 - C 1.80270 1.69488 -0.02430 -0.04794 0.06631 -0.03650 -437.60161 283.06247 -705.82063 -0.01899 0.00000 0.00000 0.00000 - C 2.66940 2.63900 0.88052 -0.01447 -0.07260 0.03496 -1184.76019 -101.68922 -355.45598 0.01135 0.00000 0.00000 0.00000 - C 1.84922 3.55043 1.71244 -0.09009 0.02276 0.02734 -91.26449 -243.12933 954.35053 0.00295 0.00000 0.00000 0.00000 - C 2.68059 4.44412 2.56784 -0.00638 -0.02231 0.06376 -746.81634 1393.20926 -767.81422 0.00908 0.00000 0.00000 0.00000 - C 3.66002 1.79405 1.78911 -0.07085 0.02790 0.00618 -1308.04379 554.79671 -942.37672 -0.00061 0.00000 0.00000 0.00000 - C 4.39297 2.76399 2.65970 0.05744 -0.05458 0.03663 -1051.43449 -916.27669 1696.67344 0.00765 0.00000 0.00000 0.00000 - C 3.47179 0.03267 0.00575 0.04776 0.00421 0.00940 -36.59961 743.64981 -1177.17003 -0.01074 0.00000 0.00000 0.00000 - C 4.44463 0.95715 0.90183 0.05488 -0.05345 -0.04485 -161.46871 649.62469 -733.38279 0.00657 0.00000 0.00000 0.00000 -16 -time= 816.000 (fs) Energy= -92.27711 (Hartree) Temperature= 982.825 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15190 3.53261 3.63309 0.08515 0.03267 -0.10264 70.38797 425.44546 45.16512 0.00901 0.00000 0.00000 0.00000 - C 0.83555 4.38758 4.38202 0.03666 0.00081 0.04342 9.18449 309.69541 78.46029 -0.00588 0.00000 0.00000 0.00000 - C 0.06999 1.70934 1.80409 0.02494 0.05228 0.00243 1092.71564 -821.74440 -236.41433 0.01118 0.00000 0.00000 0.00000 - C 0.88261 2.75982 2.73738 0.02416 -0.05989 -0.00076 1845.67384 -844.03770 267.08498 -0.02842 0.00000 0.00000 0.00000 - C 1.75680 -0.00757 1.74786 0.02112 -0.00121 0.02675 430.81364 289.48032 76.48481 0.00250 0.00000 0.00000 0.00000 - C 2.70152 0.89629 2.62319 -0.06459 0.01417 0.03984 299.49647 -522.43720 380.13138 -0.00435 0.00000 0.00000 0.00000 - C 1.81452 1.81438 3.62207 0.00916 0.01022 -0.02907 -394.46910 161.26411 -61.01032 0.00977 0.00000 0.00000 0.00000 - C 2.77265 2.61100 4.57371 -0.07725 0.03147 -0.07405 1952.28037 -1022.46115 1078.90393 0.00204 0.00000 0.00000 0.00000 - C 1.79634 1.70046 -0.03287 -0.05276 0.06433 -0.02780 -635.84051 557.18440 -856.55178 -0.01978 0.00000 0.00000 0.00000 - C 2.65696 2.63498 0.87841 -0.00865 -0.06008 0.03311 -1244.60299 -401.90624 -210.74261 0.01164 0.00000 0.00000 0.00000 - C 1.84459 3.54894 1.72312 -0.08844 0.02438 0.01643 -463.74150 -149.08395 1067.56833 0.00233 0.00000 0.00000 0.00000 - C 2.67286 4.45713 2.56280 0.00182 -0.03244 0.06164 -773.21318 1300.93798 -504.01272 0.00877 0.00000 0.00000 0.00000 - C 3.64401 1.80075 1.77994 -0.06093 0.01804 0.01271 -1600.99248 670.08219 -916.64474 -0.00025 0.00000 0.00000 0.00000 - C 4.38484 2.75257 2.67819 0.06042 -0.04156 0.01038 -813.96794 -1141.98466 1848.31326 0.00723 0.00000 0.00000 0.00000 - C 3.47340 0.04028 -0.00563 0.04506 -0.00126 0.02419 160.86641 760.99005 -1138.11078 -0.01179 0.00000 0.00000 0.00000 - C 4.44529 0.96144 0.89264 0.04467 -0.05192 -0.03695 65.40885 428.57539 -918.62483 0.00600 0.00000 0.00000 0.00000 -16 -time= 817.000 (fs) Energy= -92.28231 (Hartree) Temperature= 1042.438 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14768 3.53822 3.62930 0.08155 0.01879 -0.09227 422.29589 560.51151 -379.10500 0.00557 0.00000 0.00000 0.00000 - C 0.83715 4.39071 4.38460 0.04008 -0.00412 0.03728 160.61859 313.03633 258.07975 -0.00416 0.00000 0.00000 0.00000 - C 0.08195 1.70328 1.80183 0.02149 0.05288 0.00821 1195.68990 -605.58926 -226.28749 0.01133 0.00000 0.00000 0.00000 - C 0.90207 2.74891 2.74002 0.01010 -0.04988 -0.00097 1945.41102 -1091.67542 264.04785 -0.02626 0.00000 0.00000 0.00000 - C 1.76198 -0.00472 1.74973 0.02006 -0.01196 0.03578 518.00331 284.48250 187.16995 0.00212 0.00000 0.00000 0.00000 - C 2.70184 0.89165 2.62864 -0.06573 0.02115 0.03018 32.31359 -463.86566 544.93755 -0.00004 0.00000 0.00000 0.00000 - C 1.81096 1.81641 3.62026 0.02460 0.00265 -0.02390 -356.72679 203.53534 -181.10492 0.01009 0.00000 0.00000 0.00000 - C 2.78898 2.60208 4.58144 -0.08642 0.04620 -0.08204 1632.75161 -892.36680 772.84342 -0.00006 0.00000 0.00000 0.00000 - C 1.78780 1.70869 -0.04258 -0.05447 0.05801 -0.01629 -854.13055 823.14754 -971.38463 -0.02009 0.00000 0.00000 0.00000 - C 2.64415 2.62847 0.87767 -0.00284 -0.04124 0.02768 -1280.51391 -650.28993 -73.74758 0.01059 0.00000 0.00000 0.00000 - C 1.83629 3.54846 1.73448 -0.08177 0.02357 0.00539 -829.54263 -48.29487 1135.60571 0.00209 0.00000 0.00000 0.00000 - C 2.66520 4.46880 2.56031 0.00991 -0.03981 0.05691 -765.82575 1166.81086 -249.05175 0.00825 0.00000 0.00000 0.00000 - C 3.62548 1.80820 1.77130 -0.04783 0.00508 0.01873 -1853.04134 744.67828 -864.01673 0.00028 0.00000 0.00000 0.00000 - C 4.37919 2.73944 2.69710 0.05954 -0.02697 -0.01646 -564.30222 -1313.79827 1891.31319 0.00717 0.00000 0.00000 0.00000 - C 3.47687 0.04784 -0.01601 0.04200 -0.00738 0.03793 347.03488 755.77635 -1038.00049 -0.01190 0.00000 0.00000 0.00000 - C 4.44779 0.96358 0.88193 0.03081 -0.04725 -0.02635 249.96438 213.90150 -1071.29883 0.00502 0.00000 0.00000 0.00000 -16 -time= 818.000 (fs) Energy= -92.28767 (Hartree) Temperature= 1114.620 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14009 3.54460 3.62170 0.07495 0.00273 -0.07626 759.19149 638.25437 -760.56046 0.00244 0.00000 0.00000 0.00000 - C 0.84041 4.39367 4.38872 0.04233 -0.00778 0.02873 326.05459 296.08533 412.25448 -0.00211 0.00000 0.00000 0.00000 - C 0.09479 1.69941 1.79991 0.01501 0.05156 0.01387 1284.27731 -386.90062 -192.30288 0.00999 0.00000 0.00000 0.00000 - C 0.92194 2.73593 2.74262 -0.00541 -0.03732 -0.00328 1986.90060 -1297.81757 260.07490 -0.02275 0.00000 0.00000 0.00000 - C 1.76798 -0.00237 1.75308 0.01835 -0.02151 0.04240 600.67396 235.10447 335.15327 0.00180 0.00000 0.00000 0.00000 - C 2.69944 0.88789 2.63534 -0.06350 0.02803 0.01895 -239.74758 -376.34099 669.78680 0.00392 0.00000 0.00000 0.00000 - C 1.80840 1.81856 3.61746 0.03895 -0.00648 -0.01793 -255.29727 214.55575 -279.87890 0.01030 0.00000 0.00000 0.00000 - C 2.80173 2.59506 4.58577 -0.09126 0.05964 -0.08610 1275.16661 -701.28320 433.70653 -0.00271 0.00000 0.00000 0.00000 - C 1.77700 1.71932 -0.05297 -0.05214 0.04730 -0.00244 -1079.63305 1063.08117 -1038.67096 -0.01971 0.00000 0.00000 0.00000 - C 2.63123 2.62027 0.87808 0.00184 -0.01825 0.01958 -1292.53573 -820.74260 40.74713 0.00801 0.00000 0.00000 0.00000 - C 1.82461 3.54895 1.74605 -0.07052 0.02097 -0.00546 -1167.89378 49.24019 1157.93663 0.00237 0.00000 0.00000 0.00000 - C 2.65795 4.47882 2.56018 0.01720 -0.04426 0.05040 -725.14472 1002.26699 -13.69177 0.00729 0.00000 0.00000 0.00000 - C 3.60497 1.81586 1.76343 -0.03243 -0.00963 0.02430 -2051.09550 765.77238 -786.53283 0.00077 0.00000 0.00000 0.00000 - C 4.37601 2.72518 2.71533 0.05462 -0.01076 -0.04262 -318.40476 -1425.21941 1823.28890 0.00727 0.00000 0.00000 0.00000 - C 3.48207 0.05509 -0.02482 0.03856 -0.01396 0.04956 520.41663 725.32094 -881.13602 -0.01077 0.00000 0.00000 0.00000 - C 4.45156 0.96376 0.87012 0.01483 -0.04041 -0.01399 377.07120 18.62281 -1180.17481 0.00389 0.00000 0.00000 0.00000 -16 -time= 819.000 (fs) Energy= -92.29168 (Hartree) Temperature= 1178.501 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.12940 3.55109 3.61094 0.06636 -0.01361 -0.05666 1068.71990 649.56935 -1075.79201 0.00019 0.00000 0.00000 0.00000 - C 0.84542 4.39631 4.39403 0.04309 -0.01029 0.01860 500.70402 263.95295 531.11459 0.00022 0.00000 0.00000 0.00000 - C 0.10825 1.69768 1.79856 0.00589 0.04899 0.01847 1345.97992 -173.70235 -134.85861 0.00745 0.00000 0.00000 0.00000 - C 0.94158 2.72141 2.74508 -0.02194 -0.02266 -0.00747 1964.16051 -1452.07170 246.60183 -0.01888 0.00000 0.00000 0.00000 - C 1.77474 -0.00091 1.75818 0.01569 -0.02953 0.04596 676.19680 146.22207 510.51888 0.00139 0.00000 0.00000 0.00000 - C 2.69442 0.88528 2.64282 -0.05797 0.03387 0.00721 -502.63387 -260.40053 748.21872 0.00712 0.00000 0.00000 0.00000 - C 1.80746 1.82044 3.61392 0.05133 -0.01633 -0.01117 -94.61436 187.79289 -353.94973 0.01044 0.00000 0.00000 0.00000 - C 2.81071 2.59052 4.58655 -0.09142 0.07057 -0.08608 897.50553 -454.65817 77.78637 -0.00580 0.00000 0.00000 0.00000 - C 1.76404 1.73191 -0.06346 -0.04495 0.03226 0.01330 -1295.57597 1258.68139 -1048.67956 -0.01853 0.00000 0.00000 0.00000 - C 2.61837 2.61131 0.87930 0.00463 0.00649 0.00984 -1285.30252 -896.17462 121.76144 0.00444 0.00000 0.00000 0.00000 - C 1.81001 3.55031 1.75741 -0.05545 0.01708 -0.01569 -1459.82242 135.96381 1135.45469 0.00333 0.00000 0.00000 0.00000 - C 2.65140 4.48701 2.56212 0.02309 -0.04586 0.04290 -654.37682 819.30915 194.76866 0.00583 0.00000 0.00000 0.00000 - C 3.58311 1.82312 1.75657 -0.01573 -0.02464 0.02937 -2185.53794 725.98532 -685.98726 0.00097 0.00000 0.00000 0.00000 - C 4.37508 2.71049 2.73180 0.04562 0.00687 -0.06687 -92.92878 -1469.66667 1647.13971 0.00747 0.00000 0.00000 0.00000 - C 3.48886 0.06177 -0.03158 0.03454 -0.02080 0.05829 679.49343 667.61907 -676.13840 -0.00829 0.00000 0.00000 0.00000 - C 4.45594 0.96228 0.85774 -0.00153 -0.03231 -0.00073 438.03259 -148.42197 -1237.95933 0.00265 0.00000 0.00000 0.00000 -16 -time= 820.000 (fs) Energy= -92.29345 (Hartree) Temperature= 1217.635 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11598 3.55703 3.59784 0.05647 -0.02848 -0.03537 1342.77079 593.27685 -1309.84827 -0.00087 0.00000 0.00000 0.00000 - C 0.85221 4.39852 4.40011 0.04205 -0.01181 0.00797 678.52102 221.38052 608.20827 0.00265 0.00000 0.00000 0.00000 - C 0.12195 1.69796 1.79798 -0.00527 0.04572 0.02123 1370.00782 28.83899 -58.30394 0.00408 0.00000 0.00000 0.00000 - C 0.96031 2.70595 2.74724 -0.03852 -0.00679 -0.01299 1873.12881 -1545.80109 215.90473 -0.01553 0.00000 0.00000 0.00000 - C 1.78215 -0.00067 1.76519 0.01192 -0.03580 0.04613 740.74072 24.09018 700.74513 0.00067 0.00000 0.00000 0.00000 - C 2.68699 0.88408 2.65060 -0.04915 0.03793 -0.00392 -742.64270 -120.38015 778.19749 0.00930 0.00000 0.00000 0.00000 - C 1.80863 1.82164 3.60992 0.06069 -0.02587 -0.00387 117.30830 120.26019 -399.95815 0.01064 0.00000 0.00000 0.00000 - C 2.81590 2.58889 4.58377 -0.08691 0.07813 -0.08190 519.20442 -162.91499 -277.93217 -0.00908 0.00000 0.00000 0.00000 - C 1.74923 1.74583 -0.07339 -0.03234 0.01335 0.03029 -1481.73556 1392.02256 -993.49560 -0.01646 0.00000 0.00000 0.00000 - C 2.60571 2.60261 0.88092 0.00542 0.03074 -0.00057 -1266.48509 -869.35522 162.62206 0.00070 0.00000 0.00000 0.00000 - C 1.79312 3.55238 1.76812 -0.03751 0.01245 -0.02487 -1689.41968 206.56280 1070.77168 0.00491 0.00000 0.00000 0.00000 - C 2.64581 4.49331 2.56585 0.02718 -0.04487 0.03529 -559.21475 629.66551 372.31172 0.00408 0.00000 0.00000 0.00000 - C 3.56061 1.82936 1.75093 0.00105 -0.03861 0.03362 -2250.90927 624.08220 -564.35943 0.00080 0.00000 0.00000 0.00000 - C 4.37603 2.69608 2.74551 0.03299 0.02543 -0.08818 95.36917 -1441.27592 1370.86410 0.00773 0.00000 0.00000 0.00000 - C 3.49708 0.06758 -0.03593 0.02962 -0.02760 0.06347 821.97955 581.59430 -434.94286 -0.00479 0.00000 0.00000 0.00000 - C 4.46025 0.95946 0.84534 -0.01667 -0.02379 0.01269 431.37644 -282.04674 -1240.78474 0.00118 0.00000 0.00000 0.00000 -16 -time= 821.000 (fs) Energy= -92.29284 (Hartree) Temperature= 1224.786 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10022 3.56178 3.58328 0.04564 -0.04039 -0.01427 1575.97000 475.50513 -1455.83724 -0.00120 0.00000 0.00000 0.00000 - C 0.86073 4.40025 4.40653 0.03915 -0.01246 -0.00194 852.12607 172.52003 641.42019 0.00491 0.00000 0.00000 0.00000 - C 0.13543 1.70014 1.79827 -0.01767 0.04186 0.02169 1347.95684 217.82568 29.72549 0.00034 0.00000 0.00000 0.00000 - C 0.97745 2.69021 2.74887 -0.05395 0.00906 -0.01903 1713.61141 -1573.89628 162.44376 -0.01262 0.00000 0.00000 0.00000 - C 1.79005 -0.00191 1.77411 0.00687 -0.04007 0.04278 789.74755 -123.94325 891.73572 -0.00032 0.00000 0.00000 0.00000 - C 2.67753 0.88444 2.65823 -0.03696 0.03923 -0.01334 -946.10193 36.39867 762.24877 0.01048 0.00000 0.00000 0.00000 - C 1.81231 1.82177 3.60576 0.06596 -0.03399 0.00364 367.98100 13.25883 -415.69459 0.01083 0.00000 0.00000 0.00000 - C 2.81749 2.59049 4.57761 -0.07787 0.08175 -0.07404 159.60419 160.08001 -616.31604 -0.01220 0.00000 0.00000 0.00000 - C 1.73307 1.76030 -0.08207 -0.01486 -0.00809 0.04757 -1615.72789 1447.17912 -868.01768 -0.01360 0.00000 0.00000 0.00000 - C 2.59326 2.59519 0.88253 0.00481 0.05259 -0.01063 -1244.34575 -742.30354 160.50708 -0.00242 0.00000 0.00000 0.00000 - C 1.77467 3.55496 1.77780 -0.01796 0.00749 -0.03254 -1844.78294 258.00429 968.21998 0.00651 0.00000 0.00000 0.00000 - C 2.64134 4.49775 2.57103 0.02926 -0.04172 0.02812 -447.11748 444.10199 518.45758 0.00228 0.00000 0.00000 0.00000 - C 3.53814 1.83400 1.74668 0.01642 -0.05018 0.03643 -2246.82672 464.39642 -425.12096 0.00001 0.00000 0.00000 0.00000 - C 4.37835 2.68271 2.75558 0.01762 0.04400 -0.10568 231.52119 -1336.15881 1006.55503 0.00822 0.00000 0.00000 0.00000 - C 3.50653 0.07226 -0.03766 0.02349 -0.03384 0.06454 944.18169 467.46668 -172.27998 -0.00088 0.00000 0.00000 0.00000 - C 4.46387 0.95566 0.83346 -0.02922 -0.01542 0.02578 362.20279 -380.43496 -1188.04711 -0.00035 0.00000 0.00000 0.00000 -16 -time= 822.000 (fs) Energy= -92.29053 (Hartree) Temperature= 1204.045 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08257 3.56487 3.56814 0.03397 -0.04828 0.00517 1764.48345 308.56953 -1514.61114 -0.00147 0.00000 0.00000 0.00000 - C 0.87087 4.40146 4.41286 0.03449 -0.01249 -0.01016 1013.82318 121.06088 633.61927 0.00678 0.00000 0.00000 0.00000 - C 0.14817 1.70405 1.79947 -0.03040 0.03740 0.01966 1274.70529 390.95565 119.65017 -0.00353 0.00000 0.00000 0.00000 - C 0.99235 2.67485 2.74971 -0.06695 0.02364 -0.02458 1490.38655 -1536.38922 84.00304 -0.00977 0.00000 0.00000 0.00000 - C 1.79823 -0.00480 1.78480 0.00048 -0.04208 0.03588 817.94467 -289.57548 1068.86073 -0.00138 0.00000 0.00000 0.00000 - C 2.66654 0.88643 2.66530 -0.02145 0.03717 -0.02033 -1099.11961 198.63369 707.34811 0.01080 0.00000 0.00000 0.00000 - C 1.81872 1.82050 3.60176 0.06603 -0.03938 0.01074 640.49847 -127.22390 -400.39349 0.01092 0.00000 0.00000 0.00000 - C 2.81587 2.59547 4.56839 -0.06483 0.08116 -0.06278 -162.53669 498.13124 -922.18369 -0.01485 0.00000 0.00000 0.00000 - C 1.71630 1.77443 -0.08878 0.00615 -0.03025 0.06393 -1677.33610 1413.76120 -671.11695 -0.00998 0.00000 0.00000 0.00000 - C 2.58102 2.58994 0.88370 0.00382 0.07058 -0.01944 -1224.63580 -524.82280 116.80387 -0.00457 0.00000 0.00000 0.00000 - C 1.75548 3.55785 1.78614 0.00212 0.00273 -0.03857 -1919.23633 289.02528 833.91344 0.00748 0.00000 0.00000 0.00000 - C 2.63808 4.50047 2.57738 0.02954 -0.03692 0.02185 -326.34047 271.63511 634.94994 0.00054 0.00000 0.00000 0.00000 - C 3.51635 1.83657 1.74394 0.02903 -0.05800 0.03708 -2179.12683 256.98321 -274.26408 -0.00131 0.00000 0.00000 0.00000 - C 4.38139 2.67117 2.76128 0.00091 0.06120 -0.11863 304.17999 -1154.17537 569.85691 0.00876 0.00000 0.00000 0.00000 - C 3.51694 0.07553 -0.03671 0.01582 -0.03908 0.06114 1041.12461 327.57807 94.78724 0.00320 0.00000 0.00000 0.00000 - C 4.46629 0.95121 0.82264 -0.03824 -0.00755 0.03826 241.18562 -444.14710 -1081.22337 -0.00163 0.00000 0.00000 0.00000 -16 -time= 823.000 (fs) Energy= -92.28771 (Hartree) Temperature= 1168.231 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06352 3.56596 3.55321 0.02145 -0.05182 0.02211 1904.81517 109.01082 -1493.03365 -0.00202 0.00000 0.00000 0.00000 - C 0.88243 4.40215 4.41878 0.02822 -0.01210 -0.01578 1156.29777 69.46016 591.81496 0.00833 0.00000 0.00000 0.00000 - C 0.15966 1.70951 1.80148 -0.04248 0.03206 0.01531 1148.86704 545.61375 201.11860 -0.00723 0.00000 0.00000 0.00000 - C 1.00448 2.66046 2.74953 -0.07640 0.03583 -0.02853 1213.45957 -1438.59516 -17.41088 -0.00717 0.00000 0.00000 0.00000 - C 1.80643 -0.00944 1.79697 -0.00723 -0.04155 0.02562 819.78532 -463.52627 1217.42121 -0.00255 0.00000 0.00000 0.00000 - C 2.65466 0.88995 2.67153 -0.00296 0.03131 -0.02459 -1187.91676 352.33439 623.48141 0.01077 0.00000 0.00000 0.00000 - C 1.82785 1.81760 3.59820 0.06034 -0.04094 0.01679 913.38423 -290.01846 -355.78156 0.01073 0.00000 0.00000 0.00000 - C 2.81156 2.60381 4.55657 -0.04866 0.07644 -0.04884 -430.69554 833.74368 -1181.54784 -0.01684 0.00000 0.00000 0.00000 - C 1.69978 1.78732 -0.09285 0.02833 -0.05057 0.07757 -1652.03451 1288.72579 -406.57931 -0.00594 0.00000 0.00000 0.00000 - C 2.56893 2.58761 0.88406 0.00363 0.08362 -0.02608 -1208.95959 -232.96114 36.62813 -0.00536 0.00000 0.00000 0.00000 - C 1.73637 3.56085 1.79288 0.02153 -0.00162 -0.04290 -1910.60140 300.36623 674.63830 0.00769 0.00000 0.00000 0.00000 - C 2.63603 4.50166 2.58464 0.02838 -0.03107 0.01674 -204.32601 119.01048 725.49188 -0.00107 0.00000 0.00000 0.00000 - C 3.49575 1.83674 1.74273 0.03782 -0.06116 0.03487 -2059.24278 17.21786 -120.75437 -0.00301 0.00000 0.00000 0.00000 - C 4.38447 2.66216 2.76207 -0.01507 0.07485 -0.12587 307.82683 -901.08590 79.59364 0.00913 0.00000 0.00000 0.00000 - C 3.52800 0.07719 -0.03323 0.00659 -0.04271 0.05323 1106.39730 166.02207 347.76120 0.00719 0.00000 0.00000 0.00000 - C 4.46712 0.94646 0.81342 -0.04333 -0.00049 0.04999 82.94335 -475.31829 -922.84171 -0.00264 0.00000 0.00000 0.00000 -16 -time= 824.000 (fs) Energy= -92.28562 (Hartree) Temperature= 1134.194 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04359 3.56491 3.53919 0.00837 -0.05135 0.03603 1993.43883 -105.25837 -1401.53087 -0.00318 0.00000 0.00000 0.00000 - C 0.89516 4.40235 4.42405 0.02071 -0.01138 -0.01834 1272.93194 19.43315 526.67466 0.00971 0.00000 0.00000 0.00000 - C 0.16939 1.71629 1.80413 -0.05322 0.02563 0.00910 973.19495 678.13566 264.48846 -0.01026 0.00000 0.00000 0.00000 - C 1.01346 2.64756 2.74818 -0.08131 0.04471 -0.03012 897.55711 -1290.46717 -135.29368 -0.00469 0.00000 0.00000 0.00000 - C 1.81432 -0.01579 1.81021 -0.01577 -0.03810 0.01243 789.83875 -635.32909 1323.42103 -0.00392 0.00000 0.00000 0.00000 - C 2.64266 0.89477 2.67675 0.01776 0.02156 -0.02631 -1200.20104 481.75378 521.88437 0.01094 0.00000 0.00000 0.00000 - C 1.83948 1.81301 3.59534 0.04855 -0.03802 0.02129 1162.81217 -459.29575 -286.25435 0.01003 0.00000 0.00000 0.00000 - C 2.80524 2.61530 4.54274 -0.03051 0.06766 -0.03292 -631.94470 1149.77645 -1383.40844 -0.01795 0.00000 0.00000 0.00000 - C 1.68443 1.79812 -0.09371 0.04860 -0.06642 0.08609 -1534.92944 1079.63134 -85.75794 -0.00208 0.00000 0.00000 0.00000 - C 2.55699 2.58874 0.88335 0.00517 0.09097 -0.02978 -1193.98836 112.73258 -71.09927 -0.00484 0.00000 0.00000 0.00000 - C 1.71816 3.56379 1.79786 0.03916 -0.00517 -0.04555 -1821.61439 293.63438 497.37597 0.00699 0.00000 0.00000 0.00000 - C 2.63516 4.50156 2.59258 0.02616 -0.02468 0.01282 -87.01542 -9.46450 794.81247 -0.00229 0.00000 0.00000 0.00000 - C 3.47672 1.83439 1.74296 0.04245 -0.05920 0.02942 -1902.92848 -235.68756 23.52569 -0.00509 0.00000 0.00000 0.00000 - C 4.38692 2.65624 2.75767 -0.02804 0.08264 -0.12615 245.46875 -591.63419 -440.71153 0.00942 0.00000 0.00000 0.00000 - C 3.53934 0.07709 -0.02755 -0.00405 -0.04419 0.04102 1133.60995 -10.57986 567.95218 0.01045 0.00000 0.00000 0.00000 - C 4.46615 0.94169 0.80626 -0.04443 0.00554 0.06072 -96.23062 -477.38085 -716.07875 -0.00327 0.00000 0.00000 0.00000 -16 -time= 825.000 (fs) Energy= -92.28499 (Hartree) Temperature= 1115.716 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02331 3.56173 3.52667 -0.00474 -0.04743 0.04677 2028.14917 -317.61309 -1252.51827 -0.00497 0.00000 0.00000 0.00000 - C 0.90874 4.40207 4.42856 0.01222 -0.01049 -0.01777 1358.66509 -27.65392 450.93160 0.01089 0.00000 0.00000 0.00000 - C 0.17693 1.72413 1.80715 -0.06199 0.01806 0.00160 753.26562 784.03873 302.16238 -0.01218 0.00000 0.00000 0.00000 - C 1.01907 2.63650 2.74558 -0.08124 0.04983 -0.02921 561.48631 -1105.68429 -259.74829 -0.00227 0.00000 0.00000 0.00000 - C 1.82157 -0.02372 1.82395 -0.02446 -0.03161 -0.00297 724.74182 -792.91768 1374.89261 -0.00541 0.00000 0.00000 0.00000 - C 2.63139 0.90048 2.68088 0.03946 0.00842 -0.02597 -1126.66489 570.85690 413.14933 0.01157 0.00000 0.00000 0.00000 - C 1.85311 1.80684 3.59336 0.03117 -0.03060 0.02405 1363.63033 -616.56267 -198.16926 0.00898 0.00000 0.00000 0.00000 - C 2.79766 2.62960 4.52754 -0.01157 0.05513 -0.01572 -757.99548 1429.48368 -1519.44025 -0.01819 0.00000 0.00000 0.00000 - C 1.67109 1.80617 -0.09100 0.06421 -0.07557 0.08748 -1333.87641 804.97769 270.24461 0.00111 0.00000 0.00000 0.00000 - C 2.54526 2.59363 0.88141 0.00906 0.09241 -0.03018 -1172.53333 488.80396 -194.15519 -0.00367 0.00000 0.00000 0.00000 - C 1.70156 3.56651 1.80095 0.05399 -0.00760 -0.04646 -1659.59435 272.18291 309.11366 0.00584 0.00000 0.00000 0.00000 - C 2.63538 4.50045 2.60106 0.02336 -0.01825 0.01009 21.23685 -111.54647 847.87005 -0.00325 0.00000 0.00000 0.00000 - C 3.45945 1.82958 1.74442 0.04334 -0.05216 0.02086 -1727.31822 -480.49428 145.23977 -0.00736 0.00000 0.00000 0.00000 - C 4.38822 2.65374 2.74804 -0.03599 0.08250 -0.11825 129.65073 -250.00595 -962.22249 0.00962 0.00000 0.00000 0.00000 - C 3.55051 0.07515 -0.02018 -0.01541 -0.04306 0.02516 1116.97956 -193.32782 737.59915 0.01273 0.00000 0.00000 0.00000 - C 4.46336 0.93714 0.80161 -0.04205 0.01051 0.07014 -279.82279 -454.53770 -464.94942 -0.00344 0.00000 0.00000 0.00000 -16 -time= 826.000 (fs) Energy= -92.28561 (Hartree) Temperature= 1116.714 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00322 3.55659 3.51608 -0.01728 -0.04071 0.05467 2008.69943 -513.73679 -1059.04145 -0.00723 0.00000 0.00000 0.00000 - C 0.92284 4.40136 4.43233 0.00295 -0.00960 -0.01433 1409.37316 -71.06323 377.53961 0.01178 0.00000 0.00000 0.00000 - C 0.18190 1.73272 1.81024 -0.06841 0.00960 -0.00645 497.14281 858.67497 308.88201 -0.01291 0.00000 0.00000 0.00000 - C 1.02133 2.62750 2.74178 -0.07633 0.05115 -0.02604 225.77597 -899.69228 -380.42326 -0.00016 0.00000 0.00000 0.00000 - C 1.82781 -0.03296 1.83758 -0.03229 -0.02188 -0.01962 623.75873 -923.62045 1362.71874 -0.00695 0.00000 0.00000 0.00000 - C 2.62176 0.90653 2.68394 0.06026 -0.00734 -0.02435 -963.35505 605.64496 305.88124 0.01287 0.00000 0.00000 0.00000 - C 1.86804 1.79941 3.59237 0.00960 -0.01931 0.02530 1492.67931 -743.08995 -98.64679 0.00772 0.00000 0.00000 0.00000 - C 2.78960 2.64617 4.51170 0.00672 0.03907 0.00204 -805.67297 1657.39203 -1584.35081 -0.01764 0.00000 0.00000 0.00000 - C 1.66041 1.81109 -0.08468 0.07340 -0.07686 0.08068 -1068.24638 492.51558 632.04347 0.00370 0.00000 0.00000 0.00000 - C 2.53391 2.60234 0.87822 0.01514 0.08803 -0.02750 -1134.90236 870.86632 -318.84214 -0.00242 0.00000 0.00000 0.00000 - C 1.68720 3.56892 1.80212 0.06544 -0.00855 -0.04559 -1436.18970 240.71846 117.12277 0.00489 0.00000 0.00000 0.00000 - C 2.63656 4.49858 2.60996 0.02023 -0.01215 0.00833 117.98827 -187.01547 889.69754 -0.00436 0.00000 0.00000 0.00000 - C 3.44397 1.82262 1.74673 0.04144 -0.04064 0.00981 -1547.97996 -696.17515 231.56044 -0.00962 0.00000 0.00000 0.00000 - C 4.38803 2.65466 2.73353 -0.03823 0.07356 -0.10169 -18.99754 91.05128 -1451.02785 0.00947 0.00000 0.00000 0.00000 - C 3.56104 0.07144 -0.01176 -0.02662 -0.03893 0.00673 1053.42783 -371.37567 841.73364 0.01422 0.00000 0.00000 0.00000 - C 4.45882 0.93303 0.79986 -0.03687 0.01418 0.07770 -453.50154 -411.09462 -174.84714 -0.00337 0.00000 0.00000 0.00000 -16 -time= 827.000 (fs) Energy= -92.28644 (Hartree) Temperature= 1128.488 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01615 3.54977 3.50775 -0.02863 -0.03171 0.06010 1937.48129 -681.96285 -832.93408 -0.00936 0.00000 0.00000 0.00000 - C 0.93706 4.40025 4.43552 -0.00680 -0.00895 -0.00851 1421.79170 -110.67219 318.36614 0.01229 0.00000 0.00000 0.00000 - C 0.18404 1.74170 1.81306 -0.07238 0.00075 -0.01440 214.49469 898.47331 282.27822 -0.01271 0.00000 0.00000 0.00000 - C 1.02044 2.62062 2.73690 -0.06723 0.04908 -0.02143 -89.60773 -688.12241 -488.02526 0.00155 0.00000 0.00000 0.00000 - C 1.83271 -0.04310 1.85040 -0.03813 -0.00922 -0.03652 490.48693 -1013.98437 1281.67669 -0.00832 0.00000 0.00000 0.00000 - C 2.61462 0.91229 2.68600 0.07845 -0.02444 -0.02196 -714.00878 575.40604 205.26706 0.01471 0.00000 0.00000 0.00000 - C 1.88337 1.79118 3.59243 -0.01415 -0.00541 0.02541 1532.58601 -822.82215 6.02864 0.00637 0.00000 0.00000 0.00000 - C 2.78183 2.66436 4.49594 0.02288 0.01997 0.01960 -777.68106 1819.00944 -1575.83869 -0.01655 0.00000 0.00000 0.00000 - C 1.65276 1.81284 -0.07503 0.07625 -0.07089 0.06600 -764.55741 174.82331 965.70100 0.00586 0.00000 0.00000 0.00000 - C 2.52319 2.61468 0.87390 0.02281 0.07844 -0.02252 -1072.07250 1234.94372 -432.45904 -0.00163 0.00000 0.00000 0.00000 - C 1.67555 3.57097 1.80141 0.07320 -0.00787 -0.04274 -1165.38962 205.47347 -71.27020 0.00457 0.00000 0.00000 0.00000 - C 2.63857 4.49621 2.61920 0.01694 -0.00666 0.00726 201.86528 -237.14977 924.23311 -0.00566 0.00000 0.00000 0.00000 - C 3.43021 1.81398 1.74945 0.03807 -0.02560 -0.00271 -1376.43031 -864.09907 272.21598 -0.01172 0.00000 0.00000 0.00000 - C 4.38626 2.65861 2.71482 -0.03561 0.05662 -0.07726 -176.83423 395.28011 -1871.37686 0.00868 0.00000 0.00000 0.00000 - C 3.57048 0.06612 -0.00306 -0.03650 -0.03165 -0.01282 943.59074 -532.22403 869.65749 0.01521 0.00000 0.00000 0.00000 - C 4.45276 0.92951 0.80132 -0.02983 0.01642 0.08264 -605.71500 -352.37257 146.47981 -0.00327 0.00000 0.00000 0.00000 -16 -time= 828.000 (fs) Energy= -92.28617 (Hartree) Temperature= 1134.084 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03435 3.54164 3.50190 -0.03859 -0.02093 0.06335 1819.28401 -812.77552 -584.46900 -0.01088 0.00000 0.00000 0.00000 - C 0.95099 4.39878 4.43835 -0.01668 -0.00873 -0.00088 1393.84110 -147.37711 283.14596 0.01237 0.00000 0.00000 0.00000 - C 0.18320 1.75072 1.81529 -0.07382 -0.00787 -0.02162 -84.60772 901.84780 222.72050 -0.01185 0.00000 0.00000 0.00000 - C 1.01676 2.61577 2.73113 -0.05503 0.04430 -0.01639 -367.39218 -484.91458 -576.68055 0.00296 0.00000 0.00000 0.00000 - C 1.83604 -0.05361 1.86170 -0.04090 0.00571 -0.05255 333.02135 -1051.81175 1130.64392 -0.00914 0.00000 0.00000 0.00000 - C 2.61072 0.91703 2.68714 0.09220 -0.04132 -0.01893 -389.48141 474.64259 114.44111 0.01682 0.00000 0.00000 0.00000 - C 1.89811 1.78273 3.59354 -0.03743 0.00935 0.02467 1474.26214 -844.91205 111.06746 0.00479 0.00000 0.00000 0.00000 - C 2.77500 2.68338 4.48099 0.03528 -0.00107 0.03591 -682.92069 1901.87611 -1494.84195 -0.01535 0.00000 0.00000 0.00000 - C 1.64827 1.81166 -0.06264 0.07420 -0.05947 0.04528 -449.12139 -117.97697 1238.53528 0.00791 0.00000 0.00000 0.00000 - C 2.51342 2.63028 0.86864 0.03119 0.06455 -0.01639 -977.60086 1559.52928 -525.59965 -0.00188 0.00000 0.00000 0.00000 - C 1.66692 3.57270 1.79893 0.07722 -0.00558 -0.03773 -862.59077 173.21594 -248.02912 0.00512 0.00000 0.00000 0.00000 - C 2.64130 4.49356 2.62874 0.01355 -0.00195 0.00644 272.08762 -264.39105 954.21519 -0.00699 0.00000 0.00000 0.00000 - C 3.41802 1.80428 1.75206 0.03458 -0.00845 -0.01546 -1218.86177 -969.66187 260.96340 -0.01351 0.00000 0.00000 0.00000 - C 4.38302 2.66490 2.69291 -0.03021 0.03384 -0.04730 -323.88043 629.68499 -2190.85430 0.00694 0.00000 0.00000 0.00000 - C 3.57841 0.05949 0.00510 -0.04389 -0.02121 -0.03201 792.84948 -662.78953 816.62153 0.01600 0.00000 0.00000 0.00000 - C 4.44547 0.92667 0.80620 -0.02194 0.01705 0.08416 -728.88849 -284.18631 488.12022 -0.00329 0.00000 0.00000 0.00000 -16 -time= 829.000 (fs) Energy= -92.28402 (Hartree) Temperature= 1118.683 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05094 3.53266 3.49867 -0.04690 -0.00896 0.06457 1659.80451 -898.83707 -322.69155 -0.01176 0.00000 0.00000 0.00000 - C 0.96424 4.39695 4.44114 -0.02627 -0.00895 0.00774 1324.95451 -183.01594 279.35249 0.01232 0.00000 0.00000 0.00000 - C 0.17930 1.75942 1.81662 -0.07282 -0.01566 -0.02744 -389.73250 869.75210 133.19266 -0.01061 0.00000 0.00000 0.00000 - C 1.01081 2.61276 2.72469 -0.04097 0.03759 -0.01177 -594.83364 -301.31097 -644.59635 0.00427 0.00000 0.00000 0.00000 - C 1.83768 -0.06389 1.87084 -0.04013 0.02207 -0.06674 164.00321 -1027.75094 913.22871 -0.00937 0.00000 0.00000 0.00000 - C 2.61064 0.92008 2.68750 0.09999 -0.05629 -0.01496 -8.21984 304.27812 36.04134 0.01874 0.00000 0.00000 0.00000 - C 1.91130 1.77467 3.59567 -0.05786 0.02305 0.02310 1319.55788 -805.79270 212.92965 0.00283 0.00000 0.00000 0.00000 - C 2.76963 2.70236 4.46753 0.04283 -0.02303 0.05000 -536.99830 1897.92644 -1346.52127 -0.01424 0.00000 0.00000 0.00000 - C 1.64685 1.80803 -0.04839 0.06919 -0.04500 0.02118 -142.27184 -363.38234 1425.60584 0.00982 0.00000 0.00000 0.00000 - C 2.50493 2.64855 0.86271 0.03939 0.04743 -0.01027 -848.59422 1826.85976 -593.50587 -0.00308 0.00000 0.00000 0.00000 - C 1.66149 3.57421 1.79489 0.07764 -0.00191 -0.03027 -543.23545 150.61739 -404.14950 0.00638 0.00000 0.00000 0.00000 - C 2.64458 4.49084 2.63855 0.01007 0.00186 0.00550 328.17300 -272.00219 980.68956 -0.00831 0.00000 0.00000 0.00000 - C 3.40726 1.79424 1.75403 0.03199 0.00941 -0.02717 -1075.80738 -1004.14843 196.89616 -0.01465 0.00000 0.00000 0.00000 - C 4.37853 2.67261 2.66905 -0.02436 0.00825 -0.01501 -448.70504 770.07459 -2386.55310 0.00424 0.00000 0.00000 0.00000 - C 3.58452 0.05199 0.01195 -0.04790 -0.00794 -0.04921 611.45789 -750.02671 684.13898 0.01690 0.00000 0.00000 0.00000 - C 4.43728 0.92453 0.81456 -0.01399 0.01604 0.08157 -819.55282 -213.24112 835.94223 -0.00349 0.00000 0.00000 0.00000 -16 -time= 830.000 (fs) Energy= -92.28022 (Hartree) Temperature= 1078.302 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06560 3.52330 3.49812 -0.05332 0.00365 0.06376 1465.90277 -935.35144 -55.92275 -0.01201 0.00000 0.00000 0.00000 - C 0.97641 4.39476 4.44425 -0.03530 -0.00947 0.01647 1216.35760 -219.48882 311.14760 0.01220 0.00000 0.00000 0.00000 - C 0.17239 1.76747 1.81681 -0.06952 -0.02205 -0.03155 -690.79443 805.52040 19.51478 -0.00938 0.00000 0.00000 0.00000 - C 1.00317 2.61130 2.71775 -0.02627 0.02976 -0.00823 -764.19490 -145.37366 -693.48892 0.00570 0.00000 0.00000 0.00000 - C 1.83767 -0.07325 1.87721 -0.03575 0.03859 -0.07813 -1.87414 -935.98933 637.09633 -0.00900 0.00000 0.00000 0.00000 - C 2.61469 0.92080 2.68724 0.10102 -0.06772 -0.00954 405.22132 72.08971 -26.01869 0.02008 0.00000 0.00000 0.00000 - C 1.92211 1.76758 3.59875 -0.07360 0.03405 0.02039 1080.34104 -709.96560 308.21867 0.00022 0.00000 0.00000 0.00000 - C 2.76603 2.72039 4.45613 0.04515 -0.04476 0.06114 -359.89476 1803.25173 -1140.01877 -0.01323 0.00000 0.00000 0.00000 - C 1.64828 1.80254 -0.03326 0.06280 -0.02965 -0.00325 143.83040 -548.89208 1512.98125 0.01149 0.00000 0.00000 0.00000 - C 2.49808 2.66878 0.85634 0.04673 0.02793 -0.00502 -685.72160 2023.46933 -636.18563 -0.00499 0.00000 0.00000 0.00000 - C 1.65927 3.57564 1.78959 0.07475 0.00280 -0.02034 -222.18453 143.26524 -529.50690 0.00792 0.00000 0.00000 0.00000 - C 2.64828 4.48820 2.64858 0.00657 0.00474 0.00407 369.82526 -263.78328 1003.23403 -0.00930 0.00000 0.00000 0.00000 - C 3.39783 1.78459 1.75488 0.03080 0.02635 -0.03665 -943.50486 -964.72763 84.34424 -0.01492 0.00000 0.00000 0.00000 - C 4.37304 2.68065 2.64456 -0.01945 -0.01703 0.01615 -549.41049 804.68983 -2448.84441 0.00065 0.00000 0.00000 0.00000 - C 3.58865 0.04417 0.01675 -0.04812 0.00719 -0.06302 413.45502 -782.33715 480.47491 0.01813 0.00000 0.00000 0.00000 - C 4.42851 0.92307 0.82629 -0.00663 0.01369 0.07453 -877.35370 -146.37725 1172.97426 -0.00353 0.00000 0.00000 0.00000 -16 -time= 831.000 (fs) Energy= -92.27593 (Hartree) Temperature= 1022.477 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07806 3.51411 3.50019 -0.05774 0.01606 0.06089 1245.47212 -919.75464 207.48953 -0.01166 0.00000 0.00000 0.00000 - C 0.98711 4.39217 4.44804 -0.04336 -0.00982 0.02420 1070.46266 -258.13219 379.03667 0.01195 0.00000 0.00000 0.00000 - C 0.16261 1.77462 1.81570 -0.06420 -0.02672 -0.03348 -978.18904 714.83545 -111.13181 -0.00849 0.00000 0.00000 0.00000 - C 0.99444 2.61109 2.71047 -0.01210 0.02153 -0.00579 -872.78658 -21.81822 -727.71017 0.00734 0.00000 0.00000 0.00000 - C 1.83617 -0.08101 1.88035 -0.02845 0.05379 -0.08573 -149.63111 -775.92933 313.88613 -0.00814 0.00000 0.00000 0.00000 - C 2.62292 0.91872 2.68658 0.09519 -0.07438 -0.00254 822.91349 -207.40933 -65.67383 0.02058 0.00000 0.00000 0.00000 - C 1.92987 1.76189 3.60268 -0.08361 0.04131 0.01625 776.09686 -568.69598 392.31526 -0.00310 0.00000 0.00000 0.00000 - C 2.76430 2.73658 4.44725 0.04250 -0.06500 0.06868 -173.19415 1618.69558 -887.42842 -0.01220 0.00000 0.00000 0.00000 - C 1.65232 1.79583 -0.01826 0.05595 -0.01511 -0.02545 403.50116 -671.00378 1499.35815 0.01273 0.00000 0.00000 0.00000 - C 2.49315 2.69018 0.84977 0.05274 0.00727 -0.00116 -492.46587 2139.45728 -657.15548 -0.00736 0.00000 0.00000 0.00000 - C 1.66013 3.57720 1.78345 0.06901 0.00795 -0.00822 86.92636 155.33499 -613.78629 0.00948 0.00000 0.00000 0.00000 - C 2.65225 4.48577 2.65878 0.00298 0.00675 0.00184 397.01733 -243.67371 1019.86279 -0.00953 0.00000 0.00000 0.00000 - C 3.38967 1.77604 1.75420 0.03111 0.04094 -0.04294 -816.12757 -855.29515 -67.40009 -0.01467 0.00000 0.00000 0.00000 - C 4.36674 2.68800 2.62073 -0.01589 -0.03934 0.04299 -629.78608 734.77775 -2382.28142 -0.00316 0.00000 0.00000 0.00000 - C 3.59080 0.03664 0.01895 -0.04467 0.02273 -0.07216 214.52697 -752.10303 219.70202 0.01947 0.00000 0.00000 0.00000 - C 4.41946 0.92218 0.84110 0.00001 0.01035 0.06297 -904.73655 -89.28569 1480.91696 -0.00324 0.00000 0.00000 0.00000 -16 -time= 832.000 (fs) Energy= -92.27270 (Hartree) Temperature= 970.240 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08813 3.50558 3.50478 -0.05994 0.02735 0.05590 1006.88133 -852.91357 459.16050 -0.01079 0.00000 0.00000 0.00000 - C 0.99603 4.38919 4.45283 -0.05011 -0.00933 0.02978 891.31541 -298.30339 478.99975 0.01151 0.00000 0.00000 0.00000 - C 0.15018 1.78067 1.81321 -0.05706 -0.02954 -0.03295 -1243.49099 604.77938 -249.63767 -0.00799 0.00000 0.00000 0.00000 - C 0.98522 2.61176 2.70296 0.00057 0.01354 -0.00416 -922.68697 67.65399 -751.75038 0.00934 0.00000 0.00000 0.00000 - C 1.83350 -0.08654 1.87994 -0.01939 0.06586 -0.08886 -267.11001 -553.09987 -40.65197 -0.00663 0.00000 0.00000 0.00000 - C 2.63509 0.91358 2.68582 0.08320 -0.07553 0.00571 1216.60449 -514.49181 -76.27904 0.02016 0.00000 0.00000 0.00000 - C 1.93417 1.75791 3.60727 -0.08770 0.04442 0.01077 430.56341 -397.47100 459.42146 -0.00702 0.00000 0.00000 0.00000 - C 2.76432 2.75008 4.44122 0.03573 -0.08245 0.07200 2.66463 1350.39089 -603.55430 -0.01111 0.00000 0.00000 0.00000 - C 1.65867 1.78850 -0.00432 0.04889 -0.00254 -0.04353 634.97743 -733.04085 1394.02551 0.01316 0.00000 0.00000 0.00000 - C 2.49041 2.71188 0.84315 0.05711 -0.01326 0.00112 -274.26871 2169.93872 -662.04140 -0.00966 0.00000 0.00000 0.00000 - C 1.66386 3.57908 1.77697 0.06092 0.01295 0.00553 372.40214 188.64400 -647.85684 0.01061 0.00000 0.00000 0.00000 - C 2.65634 4.48361 2.66906 -0.00058 0.00802 -0.00131 409.45643 -215.32319 1027.39121 -0.00888 0.00000 0.00000 0.00000 - C 3.38279 1.76918 1.75175 0.03249 0.05213 -0.04531 -687.34654 -685.58763 -245.03438 -0.01406 0.00000 0.00000 0.00000 - C 4.35979 2.69373 2.59869 -0.01291 -0.05683 0.06372 -695.34087 572.57534 -2204.64021 -0.00691 0.00000 0.00000 0.00000 - C 3.59110 0.03007 0.01816 -0.03837 0.03686 -0.07575 29.95582 -657.70565 -78.73117 0.02063 0.00000 0.00000 0.00000 - C 4.41041 0.92172 0.85851 0.00604 0.00682 0.04730 -904.57700 -46.04536 1741.17892 -0.00237 0.00000 0.00000 0.00000 -16 -time= 833.000 (fs) Energy= -92.27185 (Hartree) Temperature= 941.729 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09572 3.49818 3.51168 -0.05982 0.03665 0.04887 759.35018 -739.43191 690.29687 -0.00958 0.00000 0.00000 0.00000 - C 1.00287 4.38583 4.45886 -0.05516 -0.00732 0.03220 684.43252 -336.49557 602.15123 0.01078 0.00000 0.00000 0.00000 - C 0.13538 1.78550 1.80935 -0.04818 -0.03062 -0.02987 -1479.10585 483.03711 -385.85746 -0.00769 0.00000 0.00000 0.00000 - C 0.97602 2.61300 2.69527 0.01108 0.00633 -0.00270 -920.05176 124.03817 -768.95398 0.01170 0.00000 0.00000 0.00000 - C 1.83003 -0.08934 1.87586 -0.00989 0.07324 -0.08680 -347.00149 -280.38227 -408.03057 -0.00443 0.00000 0.00000 0.00000 - C 2.65070 0.90532 2.68529 0.06633 -0.07103 0.01424 1560.87630 -826.38734 -52.68094 0.01897 0.00000 0.00000 0.00000 - C 1.93486 1.75578 3.61231 -0.08648 0.04377 0.00440 68.25200 -213.42351 503.96992 -0.01129 0.00000 0.00000 0.00000 - C 2.76583 2.76018 4.43816 0.02600 -0.09563 0.07058 150.67272 1009.90334 -305.87138 -0.01004 0.00000 0.00000 0.00000 - C 1.66704 1.78107 0.00782 0.04143 0.00768 -0.05649 837.41182 -743.12418 1214.04477 0.01275 0.00000 0.00000 0.00000 - C 2.49003 2.73303 0.83658 0.05979 -0.03258 0.00209 -37.85789 2115.52626 -657.39856 -0.01140 0.00000 0.00000 0.00000 - C 1.67010 3.58151 1.77072 0.05108 0.01714 0.01997 624.54841 242.57126 -624.97503 0.01084 0.00000 0.00000 0.00000 - C 2.66041 4.48180 2.67928 -0.00410 0.00874 -0.00557 407.33053 -181.77422 1021.98085 -0.00737 0.00000 0.00000 0.00000 - C 3.37726 1.76449 1.74743 0.03431 0.05912 -0.04327 -552.71687 -469.66471 -432.34993 -0.01317 0.00000 0.00000 0.00000 - C 4.35231 2.69711 2.57928 -0.00942 -0.06842 0.07771 -748.41367 337.99849 -1941.17807 -0.01061 0.00000 0.00000 0.00000 - C 3.58982 0.02502 0.01424 -0.03035 0.04769 -0.07318 -128.41198 -504.92670 -391.89969 0.02132 0.00000 0.00000 0.00000 - C 4.40162 0.92154 0.87788 0.01181 0.00381 0.02799 -879.31497 -17.46422 1936.75196 -0.00077 0.00000 0.00000 0.00000 -16 -time= 834.000 (fs) Energy= -92.27383 (Hartree) Temperature= 949.231 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10084 3.49231 3.52061 -0.05732 0.04318 0.03976 512.40394 -587.52572 892.31988 -0.00810 0.00000 0.00000 0.00000 - C 1.00744 4.38216 4.46621 -0.05835 -0.00310 0.03055 456.76507 -366.38113 735.23819 0.00985 0.00000 0.00000 0.00000 - C 0.11861 1.78907 1.80425 -0.03761 -0.03032 -0.02426 -1677.89229 356.78867 -509.39134 -0.00745 0.00000 0.00000 0.00000 - C 0.96728 2.61451 2.68747 0.01900 0.00039 -0.00082 -873.84947 150.59374 -780.16441 0.01405 0.00000 0.00000 0.00000 - C 1.82615 -0.08912 1.86819 -0.00105 0.07460 -0.07922 -387.47815 22.81318 -766.94286 -0.00186 0.00000 0.00000 0.00000 - C 2.66905 0.89412 2.68536 0.04595 -0.06111 0.02177 1835.53508 -1119.67708 6.16827 0.01716 0.00000 0.00000 0.00000 - C 1.93197 1.75546 3.61753 -0.08072 0.03984 -0.00200 -288.88512 -32.07345 522.10940 -0.01542 0.00000 0.00000 0.00000 - C 2.76842 2.76633 4.43802 0.01437 -0.10332 0.06396 258.57561 614.89080 -14.11554 -0.00901 0.00000 0.00000 0.00000 - C 1.67713 1.77396 0.01762 0.03325 0.01541 -0.06401 1009.12613 -711.01155 980.43313 0.01171 0.00000 0.00000 0.00000 - C 2.49213 2.75284 0.83009 0.06078 -0.04972 0.00219 209.75696 1981.21162 -648.79133 -0.01253 0.00000 0.00000 0.00000 - C 1.67847 3.58465 1.76530 0.04022 0.01990 0.03396 836.14631 313.79264 -542.44532 0.01030 0.00000 0.00000 0.00000 - C 2.66432 4.48034 2.68926 -0.00752 0.00926 -0.01101 390.78744 -145.27597 998.89914 -0.00523 0.00000 0.00000 0.00000 - C 3.37316 1.76224 1.74132 0.03598 0.06159 -0.03688 -410.44339 -224.88234 -611.28637 -0.01207 0.00000 0.00000 0.00000 - C 4.34444 2.69766 2.56308 -0.00425 -0.07369 0.08485 -786.95019 55.47463 -1619.93420 -0.01395 0.00000 0.00000 0.00000 - C 3.58728 0.02194 0.00730 -0.02163 0.05360 -0.06445 -253.50859 -307.38900 -694.52837 0.02145 0.00000 0.00000 0.00000 - C 4.39332 0.92153 0.89840 0.01769 0.00214 0.00590 -830.08936 -1.34903 2052.43173 0.00107 0.00000 0.00000 0.00000 -16 -time= 835.000 (fs) Energy= -92.27797 (Hartree) Temperature= 991.492 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10360 3.48822 3.53117 -0.05231 0.04646 0.02883 275.72648 -408.65334 1056.62164 -0.00627 0.00000 0.00000 0.00000 - C 1.00960 4.37837 4.47482 -0.05976 0.00363 0.02454 215.82195 -378.85213 861.46127 0.00865 0.00000 0.00000 0.00000 - C 0.10028 1.79138 1.79816 -0.02537 -0.02915 -0.01628 -1833.06654 231.76242 -609.77616 -0.00718 0.00000 0.00000 0.00000 - C 0.95933 2.61604 2.67963 0.02432 -0.00410 0.00199 -794.97150 152.54480 -783.64903 0.01587 0.00000 0.00000 0.00000 - C 1.82224 -0.08580 1.85724 0.00654 0.06924 -0.06608 -391.50348 331.59195 -1094.56728 0.00100 0.00000 0.00000 0.00000 - C 2.68931 0.88040 2.68632 0.02324 -0.04645 0.02680 2025.84295 -1371.99199 96.08409 0.01482 0.00000 0.00000 0.00000 - C 1.92574 1.75679 3.62267 -0.07163 0.03341 -0.00766 -622.31062 132.99584 513.77985 -0.01875 0.00000 0.00000 0.00000 - C 2.77160 2.76821 4.44052 0.00165 -0.10451 0.05213 318.29053 188.07309 250.27086 -0.00799 0.00000 0.00000 0.00000 - C 1.68860 1.76749 0.02478 0.02396 0.02090 -0.06638 1146.90295 -646.94487 715.71286 0.01036 0.00000 0.00000 0.00000 - C 2.49674 2.77060 0.82369 0.05995 -0.06380 0.00212 461.36381 1775.99456 -639.80309 -0.01294 0.00000 0.00000 0.00000 - C 1.68849 3.58861 1.76128 0.02907 0.02076 0.04630 1002.74167 396.44055 -402.09826 0.00909 0.00000 0.00000 0.00000 - C 2.66792 4.47928 2.69880 -0.01098 0.00983 -0.01777 360.00867 -106.65748 953.29292 -0.00277 0.00000 0.00000 0.00000 - C 3.37055 1.76254 1.73368 0.03692 0.05955 -0.02647 -261.37166 30.12595 -763.83307 -0.01082 0.00000 0.00000 0.00000 - C 4.33639 2.69517 2.55039 0.00311 -0.07274 0.08585 -804.22841 -248.86177 -1269.18965 -0.01684 0.00000 0.00000 0.00000 - C 3.58385 0.02109 -0.00232 -0.01320 0.05359 -0.05001 -342.62362 -85.41802 -961.07067 0.02116 0.00000 0.00000 0.00000 - C 4.38575 0.92161 0.91917 0.02379 0.00222 -0.01766 -756.62317 7.85044 2076.76372 0.00261 0.00000 0.00000 0.00000 -16 -time= 836.000 (fs) Energy= -92.28256 (Hartree) Temperature= 1052.376 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10420 3.48606 3.54293 -0.04487 0.04641 0.01656 59.61376 -216.25589 1175.74380 -0.00422 0.00000 0.00000 0.00000 - C 1.00928 4.37474 4.48445 -0.05960 0.01276 0.01442 -31.07346 -363.56359 962.87299 0.00710 0.00000 0.00000 0.00000 - C 0.08090 1.79250 1.79138 -0.01157 -0.02775 -0.00620 -1937.78682 111.53441 -677.16849 -0.00670 0.00000 0.00000 0.00000 - C 0.95239 2.61739 2.67187 0.02723 -0.00694 0.00602 -694.25173 135.89054 -775.50055 0.01665 0.00000 0.00000 0.00000 - C 1.81860 -0.07962 1.84357 0.01301 0.05703 -0.04782 -364.26782 618.16530 -1367.84799 0.00413 0.00000 0.00000 0.00000 - C 2.71053 0.86476 2.68838 -0.00082 -0.02782 0.02835 2122.12521 -1563.75175 206.82173 0.01220 0.00000 0.00000 0.00000 - C 1.91656 1.75950 3.62749 -0.06032 0.02520 -0.01194 -918.27506 271.43689 482.03545 -0.02082 0.00000 0.00000 0.00000 - C 2.77485 2.76577 4.44518 -0.01165 -0.09889 0.03559 325.30844 -243.70884 465.73960 -0.00689 0.00000 0.00000 0.00000 - C 1.70106 1.76189 0.02919 0.01341 0.02454 -0.06439 1246.15676 -560.22461 441.20924 0.00876 0.00000 0.00000 0.00000 - C 2.50383 2.78573 0.81738 0.05717 -0.07428 0.00280 709.38695 1512.52041 -631.09860 -0.01254 0.00000 0.00000 0.00000 - C 1.69972 3.59344 1.75917 0.01823 0.01943 0.05577 1123.10925 482.57299 -210.72828 0.00735 0.00000 0.00000 0.00000 - C 2.67107 4.47862 2.70759 -0.01443 0.01067 -0.02564 314.80879 -65.71230 879.77203 -0.00034 0.00000 0.00000 0.00000 - C 3.36946 1.76531 1.72494 0.03699 0.05338 -0.01289 -108.54551 276.62320 -873.33426 -0.00972 0.00000 0.00000 0.00000 - C 4.32848 2.68968 2.54124 0.01248 -0.06611 0.08192 -791.18788 -549.29554 -914.29412 -0.01899 0.00000 0.00000 0.00000 - C 3.57988 0.02245 -0.01399 -0.00528 0.04738 -0.03098 -397.02643 136.44097 -1167.92193 0.02023 0.00000 0.00000 0.00000 - C 4.37917 0.92178 0.93921 0.02979 0.00400 -0.04116 -658.09447 17.32781 2003.69938 0.00381 0.00000 0.00000 0.00000 -16 -time= 837.000 (fs) Energy= -92.28546 (Hartree) Temperature= 1105.151 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10294 3.48582 3.55537 -0.03510 0.04334 0.00365 -125.83577 -24.11377 1244.09280 -0.00200 0.00000 0.00000 0.00000 - C 1.00651 4.37163 4.49467 -0.05809 0.02367 0.00106 -277.42450 -310.56692 1022.40611 0.00528 0.00000 0.00000 0.00000 - C 0.06104 1.79247 1.78436 0.00321 -0.02647 0.00532 -1985.57869 -2.93009 -702.90914 -0.00596 0.00000 0.00000 0.00000 - C 0.94657 2.61847 2.66437 0.02818 -0.00822 0.01112 -581.59477 107.45297 -750.69535 0.01612 0.00000 0.00000 0.00000 - C 1.81549 -0.07108 1.82791 0.01884 0.03901 -0.02575 -310.40926 854.20706 -1565.67659 0.00762 0.00000 0.00000 0.00000 - C 2.73172 0.84798 2.69162 -0.02516 -0.00644 0.02617 2118.78979 -1678.50850 323.91805 0.00942 0.00000 0.00000 0.00000 - C 1.90489 1.76326 3.63182 -0.04781 0.01576 -0.01452 -1167.61422 375.86945 432.55734 -0.02143 0.00000 0.00000 0.00000 - C 2.77763 2.75925 4.45131 -0.02520 -0.08684 0.01554 277.20371 -652.31302 612.77496 -0.00556 0.00000 0.00000 0.00000 - C 1.71408 1.75730 0.03094 0.00178 0.02687 -0.05896 1301.66223 -458.50600 174.87615 0.00689 0.00000 0.00000 0.00000 - C 2.51329 2.79779 0.81118 0.05231 -0.08096 0.00490 945.79665 1205.67592 -619.64020 -0.01156 0.00000 0.00000 0.00000 - C 1.71171 3.59907 1.75937 0.00832 0.01591 0.06147 1198.55542 563.15922 19.76257 0.00540 0.00000 0.00000 0.00000 - C 2.67362 4.47841 2.71533 -0.01788 0.01181 -0.03419 255.19580 -21.32912 773.67275 0.00176 0.00000 0.00000 0.00000 - C 3.36991 1.77028 1.71568 0.03633 0.04383 0.00249 44.44879 497.59154 -926.74463 -0.00867 0.00000 0.00000 0.00000 - C 4.32109 2.68146 2.53549 0.02316 -0.05474 0.07457 -739.53794 -822.38866 -575.69151 -0.02028 0.00000 0.00000 0.00000 - C 3.57570 0.02578 -0.02696 0.00210 0.03575 -0.00920 -418.80165 332.57953 -1296.12938 0.01854 0.00000 0.00000 0.00000 - C 4.37382 0.92212 0.95754 0.03529 0.00731 -0.06309 -534.85559 34.12039 1833.42607 0.00445 0.00000 0.00000 0.00000 -16 -time= 838.000 (fs) Energy= -92.28492 (Hartree) Temperature= 1122.795 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.10023 3.48737 3.56796 -0.02346 0.03773 -0.00914 -271.04378 155.16972 1259.05436 0.00031 0.00000 0.00000 0.00000 - C 1.00133 4.36951 4.50494 -0.05559 0.03525 -0.01412 -517.66254 -212.60219 1026.62734 0.00339 0.00000 0.00000 0.00000 - C 0.04132 1.79135 1.77754 0.01839 -0.02559 0.01745 -1972.39422 -112.25947 -681.06709 -0.00528 0.00000 0.00000 0.00000 - C 0.94192 2.61920 2.65732 0.02757 -0.00794 0.01701 -465.15088 73.58130 -704.87571 0.01427 0.00000 0.00000 0.00000 - C 1.81317 -0.06092 1.81119 0.02426 0.01680 -0.00156 -232.58822 1015.62050 -1672.28035 0.01112 0.00000 0.00000 0.00000 - C 2.75187 0.83093 2.69594 -0.04862 0.01613 0.02052 2014.70244 -1705.00985 431.95508 0.00656 0.00000 0.00000 0.00000 - C 1.89123 1.76767 3.63554 -0.03493 0.00569 -0.01560 -1365.36752 441.14806 372.36664 -0.02052 0.00000 0.00000 0.00000 - C 2.77935 2.74914 4.45807 -0.03865 -0.06949 -0.00628 172.94231 -1011.26582 676.85897 -0.00381 0.00000 0.00000 0.00000 - C 1.72717 1.75383 0.03025 -0.01052 0.02840 -0.05119 1308.94635 -347.30794 -69.02501 0.00473 0.00000 0.00000 0.00000 - C 2.52491 2.80650 0.80519 0.04522 -0.08384 0.00893 1161.98267 871.05817 -599.52704 -0.01008 0.00000 0.00000 0.00000 - C 1.72404 3.60536 1.76211 -0.00044 0.01044 0.06269 1232.86594 629.05792 273.74796 0.00315 0.00000 0.00000 0.00000 - C 2.67543 4.47868 2.72165 -0.02112 0.01308 -0.04276 181.20545 27.59557 632.14306 0.00358 0.00000 0.00000 0.00000 - C 3.37185 1.77707 1.70651 0.03518 0.03184 0.01817 194.60414 678.89875 -916.57954 -0.00739 0.00000 0.00000 0.00000 - C 4.31465 2.67097 2.53281 0.03412 -0.03993 0.06509 -643.86689 -1048.62527 -267.54478 -0.02076 0.00000 0.00000 0.00000 - C 3.57159 0.03058 -0.04030 0.00914 0.02012 0.01335 -410.17461 480.48276 -1334.30039 0.01617 0.00000 0.00000 0.00000 - C 4.36993 0.92277 0.97327 0.03984 0.01150 -0.08202 -389.00064 64.45779 1572.44649 0.00456 0.00000 0.00000 0.00000 -16 -time= 839.000 (fs) Energy= -92.28041 (Hartree) Temperature= 1089.134 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09655 3.49048 3.58017 -0.01065 0.03050 -0.02104 -368.13952 311.11003 1221.11740 0.00236 0.00000 0.00000 0.00000 - C 0.99386 4.36884 4.51462 -0.05190 0.04605 -0.02944 -747.58384 -66.90718 968.09487 0.00157 0.00000 0.00000 0.00000 - C 0.02235 1.78917 1.77145 0.03296 -0.02505 0.02912 -1896.47728 -218.13113 -609.06756 -0.00501 0.00000 0.00000 0.00000 - C 0.93841 2.61961 2.65097 0.02594 -0.00639 0.02318 -351.25413 40.69616 -634.70690 0.01145 0.00000 0.00000 0.00000 - C 1.81184 -0.05007 1.79440 0.02907 -0.00718 0.02265 -132.37970 1085.02034 -1678.85462 0.01427 0.00000 0.00000 0.00000 - C 2.77000 0.81454 2.70111 -0.06984 0.03790 0.01221 1813.58485 -1638.35450 516.66134 0.00405 0.00000 0.00000 0.00000 - C 1.87613 1.77232 3.63862 -0.02229 -0.00458 -0.01551 -1509.88082 464.62176 307.74503 -0.01827 0.00000 0.00000 0.00000 - C 2.77949 2.73615 4.46458 -0.05141 -0.04846 -0.02781 13.04877 -1298.62173 650.74503 -0.00142 0.00000 0.00000 0.00000 - C 1.73982 1.75153 0.02744 -0.02281 0.02956 -0.04199 1265.35066 -229.92795 -280.82414 0.00240 0.00000 0.00000 0.00000 - C 2.53840 2.81174 0.79956 0.03616 -0.08322 0.01500 1348.85513 524.37112 -562.75487 -0.00810 0.00000 0.00000 0.00000 - C 1.73635 3.61208 1.76744 -0.00803 0.00362 0.05926 1230.93994 672.18486 532.78794 0.00022 0.00000 0.00000 0.00000 - C 2.67637 4.47950 2.72621 -0.02372 0.01406 -0.05040 93.79665 81.62508 455.22846 0.00530 0.00000 0.00000 0.00000 - C 3.37525 1.78518 1.69810 0.03385 0.01842 0.03265 339.94315 810.47366 -841.57619 -0.00600 0.00000 0.00000 0.00000 - C 4.30962 2.65883 2.53282 0.04442 -0.02282 0.05492 -502.91198 -1213.75873 1.43831 -0.02045 0.00000 0.00000 0.00000 - C 3.56787 0.03622 -0.05309 0.01572 0.00250 0.03454 -372.48932 563.63452 -1279.23962 0.01306 0.00000 0.00000 0.00000 - C 4.36769 0.92389 0.98560 0.04289 0.01588 -0.09674 -224.40256 111.96371 1233.20551 0.00458 0.00000 0.00000 0.00000 -16 -time= 840.000 (fs) Energy= -92.27293 (Hartree) Temperature= 1007.198 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09243 3.49485 3.59151 0.00233 0.02248 -0.03153 -412.25823 437.01933 1133.97173 0.00405 0.00000 0.00000 0.00000 - C 0.98424 4.37007 4.52308 -0.04664 0.05437 -0.04286 -962.24984 123.27159 846.20497 -0.00018 0.00000 0.00000 0.00000 - C 0.00475 1.78595 1.76657 0.04606 -0.02440 0.03920 -1760.30482 -321.89284 -488.84266 -0.00516 0.00000 0.00000 0.00000 - C 0.93596 2.61975 2.64558 0.02357 -0.00375 0.02922 -244.11400 14.07565 -539.00179 0.00810 0.00000 0.00000 0.00000 - C 1.81172 -0.03952 1.77855 0.03240 -0.03002 0.04447 -12.27706 1055.11626 -1585.36636 0.01673 0.00000 0.00000 0.00000 - C 2.78525 0.79972 2.70678 -0.08792 0.05716 0.00247 1524.72875 -1481.85949 566.98522 0.00213 0.00000 0.00000 0.00000 - C 1.86011 1.77677 3.64105 -0.01040 -0.01468 -0.01482 -1602.12906 445.48066 243.46898 -0.01501 0.00000 0.00000 0.00000 - C 2.77749 2.72116 4.46994 -0.06235 -0.02577 -0.04696 -199.61696 -1499.18608 535.62407 0.00160 0.00000 0.00000 0.00000 - C 1.75153 1.75045 0.02290 -0.03443 0.03059 -0.03230 1170.94156 -107.93075 -454.60056 0.00004 0.00000 0.00000 0.00000 - C 2.55338 2.81354 0.79455 0.02576 -0.07956 0.02271 1498.25756 180.10848 -500.90248 -0.00593 0.00000 0.00000 0.00000 - C 1.74832 3.61895 1.77521 -0.01458 -0.00387 0.05119 1197.66451 686.94579 777.65650 -0.00321 0.00000 0.00000 0.00000 - C 2.67633 4.48089 2.72867 -0.02511 0.01423 -0.05598 -4.38095 139.56418 246.70079 0.00704 0.00000 0.00000 0.00000 - C 3.38005 1.79404 1.69103 0.03258 0.00442 0.04479 479.80268 886.41325 -706.73835 -0.00443 0.00000 0.00000 0.00000 - C 4.30643 2.64575 2.53511 0.05344 -0.00473 0.04491 -319.34485 -1308.32810 228.33757 -0.01953 0.00000 0.00000 0.00000 - C 3.56479 0.04196 -0.06446 0.02159 -0.01511 0.05240 -307.57092 573.78286 -1136.57182 0.00929 0.00000 0.00000 0.00000 - C 4.36722 0.92566 0.99393 0.04416 0.01960 -0.10648 -47.14836 177.41920 833.07420 0.00447 0.00000 0.00000 0.00000 -16 -time= 841.000 (fs) Energy= -92.26474 (Hartree) Temperature= 899.604 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08840 3.50015 3.60155 0.01424 0.01456 -0.04027 -402.73943 529.71452 1003.48029 0.00568 0.00000 0.00000 0.00000 - C 0.97268 4.37355 4.52977 -0.03923 0.05879 -0.05284 -1155.21560 347.81482 668.87744 -0.00189 0.00000 0.00000 0.00000 - C -0.01095 1.78172 1.76330 0.05665 -0.02292 0.04651 -1569.97433 -423.01244 -326.87480 -0.00562 0.00000 0.00000 0.00000 - C 0.93450 2.61974 2.64140 0.02073 -0.00030 0.03468 -146.77349 -1.68302 -418.32098 0.00439 0.00000 0.00000 0.00000 - C 1.81294 -0.03021 1.76453 0.03319 -0.04896 0.06182 121.58003 930.77140 -1401.60603 0.01817 0.00000 0.00000 0.00000 - C 2.79686 0.78727 2.71255 -0.10206 0.07281 -0.00764 1161.10820 -1245.78875 577.07636 0.00033 0.00000 0.00000 0.00000 - C 1.84366 1.78062 3.64287 0.00039 -0.02409 -0.01441 -1645.25029 384.53213 182.09201 -0.01089 0.00000 0.00000 0.00000 - C 2.77291 2.70510 4.47335 -0.07013 -0.00358 -0.06174 -457.52347 -1605.98477 341.36912 0.00504 0.00000 0.00000 0.00000 - C 1.76182 1.75063 0.01701 -0.04480 0.03155 -0.02275 1028.45521 18.28713 -588.26936 -0.00212 0.00000 0.00000 0.00000 - C 2.56943 2.81205 0.79048 0.01458 -0.07339 0.03132 1604.62484 -149.09615 -407.10211 -0.00383 0.00000 0.00000 0.00000 - C 1.75970 3.62566 1.78510 -0.02040 -0.01129 0.03906 1137.26846 670.72186 989.20456 -0.00663 0.00000 0.00000 0.00000 - C 2.67524 4.48288 2.72882 -0.02465 0.01301 -0.05837 -108.32232 198.14989 15.14215 0.00880 0.00000 0.00000 0.00000 - C 3.38619 1.80308 1.68581 0.03144 -0.00940 0.05374 614.39752 904.45166 -521.65321 -0.00243 0.00000 0.00000 0.00000 - C 4.30544 2.63247 2.53925 0.06097 0.01320 0.03603 -98.53019 -1328.14428 413.91840 -0.01821 0.00000 0.00000 0.00000 - C 3.56261 0.04707 -0.07366 0.02602 -0.03073 0.06564 -218.43860 511.06695 -920.03507 0.00517 0.00000 0.00000 0.00000 - C 4.36857 0.92824 0.99786 0.04345 0.02186 -0.11066 135.33345 258.19904 392.70124 0.00406 0.00000 0.00000 0.00000 -16 -time= 842.000 (fs) Energy= -92.25859 (Hartree) Temperature= 800.927 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08496 3.50604 3.60992 0.02380 0.00745 -0.04716 -343.95552 589.63819 836.96296 0.00734 0.00000 0.00000 0.00000 - C 0.95951 4.37945 4.53428 -0.02906 0.05836 -0.05832 -1317.50145 590.61219 450.36051 -0.00360 0.00000 0.00000 0.00000 - C -0.02431 1.77654 1.76195 0.06385 -0.01946 0.04997 -1335.86813 -518.07012 -134.60152 -0.00630 0.00000 0.00000 0.00000 - C 0.93389 2.61970 2.63865 0.01748 0.00354 0.03931 -61.16342 -3.20001 -274.96194 0.00059 0.00000 0.00000 0.00000 - C 1.81552 -0.02293 1.75307 0.03048 -0.06212 0.07341 258.71732 728.04026 -1146.04154 0.01858 0.00000 0.00000 0.00000 - C 2.80425 0.77782 2.71801 -0.11168 0.08405 -0.01712 739.02414 -945.05368 545.43823 -0.00168 0.00000 0.00000 0.00000 - C 1.82722 1.78347 3.64410 0.00993 -0.03241 -0.01505 -1643.75969 284.65671 122.48189 -0.00614 0.00000 0.00000 0.00000 - C 2.76544 2.68889 4.47421 -0.07339 0.01603 -0.07057 -747.58867 -1621.09492 86.07469 0.00849 0.00000 0.00000 0.00000 - C 1.77025 1.75212 0.01019 -0.05333 0.03230 -0.01370 843.13894 148.44934 -682.35673 -0.00395 0.00000 0.00000 0.00000 - C 2.58608 2.80752 0.78771 0.00353 -0.06533 0.03988 1664.80983 -452.82236 -277.65857 -0.00202 0.00000 0.00000 0.00000 - C 1.77022 3.63190 1.79661 -0.02554 -0.01809 0.02360 1052.82922 623.76511 1150.68425 -0.00973 0.00000 0.00000 0.00000 - C 2.67314 4.48539 2.72656 -0.02198 0.01004 -0.05674 -210.35647 251.67226 -226.22246 0.01059 0.00000 0.00000 0.00000 - C 3.39364 1.81174 1.68282 0.03046 -0.02253 0.05932 744.28053 865.28845 -299.47369 -0.00006 0.00000 0.00000 0.00000 - C 4.30697 2.61973 2.54488 0.06690 0.03001 0.02857 153.45445 -1273.86319 562.87071 -0.01653 0.00000 0.00000 0.00000 - C 3.56150 0.05091 -0.08014 0.02826 -0.04287 0.07344 -110.95418 383.70489 -648.69013 0.00102 0.00000 0.00000 0.00000 - C 4.37172 0.93172 0.99721 0.04066 0.02198 -0.10894 314.89310 348.27688 -64.86664 0.00341 0.00000 0.00000 0.00000 -16 -time= 843.000 (fs) Energy= -92.25666 (Hartree) Temperature= 745.076 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08250 3.51225 3.61634 0.02992 0.00154 -0.05225 -245.64042 620.20238 642.00831 0.00898 0.00000 0.00000 0.00000 - C 0.94513 4.38777 4.53637 -0.01609 0.05299 -0.05912 -1437.74161 831.66673 209.26694 -0.00512 0.00000 0.00000 0.00000 - C -0.03503 1.77055 1.76267 0.06701 -0.01329 0.04884 -1071.98295 -598.77020 72.02773 -0.00709 0.00000 0.00000 0.00000 - C 0.93400 2.61982 2.63752 0.01379 0.00750 0.04288 10.99604 11.19510 -112.41982 -0.00293 0.00000 0.00000 0.00000 - C 1.81937 -0.01822 1.74464 0.02373 -0.06860 0.07882 384.64839 470.94884 -842.51611 0.01788 0.00000 0.00000 0.00000 - C 2.80702 0.77184 2.72275 -0.11623 0.09051 -0.02507 277.19473 -597.80205 474.69219 -0.00403 0.00000 0.00000 0.00000 - C 1.81119 1.78497 3.64470 0.01838 -0.03901 -0.01732 -1602.80745 150.43268 60.26985 -0.00115 0.00000 0.00000 0.00000 - C 2.75493 2.67334 4.47216 -0.07119 0.03157 -0.07251 -1051.11271 -1555.07733 -205.66175 0.01143 0.00000 0.00000 0.00000 - C 1.77647 1.75493 0.00280 -0.05962 0.03258 -0.00555 622.54772 281.75949 -738.99025 -0.00562 0.00000 0.00000 0.00000 - C 2.60287 2.80029 0.78658 -0.00666 -0.05581 0.04742 1679.30613 -723.17652 -112.73726 -0.00049 0.00000 0.00000 0.00000 - C 1.77970 3.63738 1.80909 -0.03013 -0.02390 0.00578 947.11450 548.71317 1248.28198 -0.01226 0.00000 0.00000 0.00000 - C 2.67013 4.48832 2.72195 -0.01700 0.00523 -0.05055 -301.32028 292.92125 -460.80835 0.01245 0.00000 0.00000 0.00000 - C 3.40234 1.81946 1.68228 0.02954 -0.03443 0.06148 870.13524 771.91463 -54.16615 0.00238 0.00000 0.00000 0.00000 - C 4.31127 2.60823 2.55169 0.07116 0.04510 0.02256 429.95223 -1150.02667 681.03453 -0.01424 0.00000 0.00000 0.00000 - C 3.56156 0.05297 -0.08359 0.02786 -0.05086 0.07571 5.79935 206.20049 -345.03300 -0.00300 0.00000 0.00000 0.00000 - C 4.37655 0.93611 0.99206 0.03585 0.01935 -0.10139 482.91109 438.89800 -515.24884 0.00281 0.00000 0.00000 0.00000 -16 -time= 844.000 (fs) Energy= -92.25984 (Hartree) Temperature= 753.100 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08128 3.51851 3.62060 0.03173 -0.00299 -0.05557 -122.01539 626.44369 426.05804 0.01045 0.00000 0.00000 0.00000 - C 0.93009 4.39828 4.53602 -0.00095 0.04347 -0.05591 -1504.36289 1050.65484 -35.11214 -0.00616 0.00000 0.00000 0.00000 - C -0.04298 1.76401 1.76541 0.06597 -0.00423 0.04290 -795.01103 -653.83357 274.01102 -0.00780 0.00000 0.00000 0.00000 - C 0.93467 2.62024 2.63817 0.00959 0.01129 0.04511 67.91493 42.08998 64.94565 -0.00579 0.00000 0.00000 0.00000 - C 1.82420 -0.01635 1.73948 0.01346 -0.06857 0.07854 482.68397 187.19843 -516.55336 0.01613 0.00000 0.00000 0.00000 - C 2.80499 0.76960 2.72646 -0.11539 0.09207 -0.03086 -203.43163 -223.70214 371.11413 -0.00664 0.00000 0.00000 0.00000 - C 1.79593 1.78486 3.64459 0.02579 -0.04330 -0.02164 -1526.89283 -10.98028 -11.25436 0.00348 0.00000 0.00000 0.00000 - C 2.74147 2.65909 4.46710 -0.06324 0.04236 -0.06745 -1345.52580 -1424.68875 -505.39041 0.01347 0.00000 0.00000 0.00000 - C 1.78023 1.75910 -0.00482 -0.06308 0.03189 0.00165 375.95682 416.32891 -761.85715 -0.00719 0.00000 0.00000 0.00000 - C 2.61939 2.79075 0.78741 -0.01536 -0.04507 0.05310 1651.70027 -954.05040 83.37632 0.00061 0.00000 0.00000 0.00000 - C 1.78792 3.64188 1.82182 -0.03402 -0.02870 -0.01333 822.47632 449.78863 1272.23809 -0.01405 0.00000 0.00000 0.00000 - C 2.66641 4.49147 2.71526 -0.01014 -0.00095 -0.03983 -371.69125 314.43343 -669.73845 0.01435 0.00000 0.00000 0.00000 - C 3.41226 1.82575 1.68428 0.02849 -0.04463 0.06055 992.17341 629.44269 200.09738 0.00466 0.00000 0.00000 0.00000 - C 4.31852 2.59859 2.55943 0.07353 0.05792 0.01784 724.07749 -963.68522 774.38904 -0.01136 0.00000 0.00000 0.00000 - C 3.56277 0.05293 -0.08391 0.02472 -0.05446 0.07282 120.88885 -4.21738 -31.93541 -0.00671 0.00000 0.00000 0.00000 - C 4.38286 0.94130 0.98271 0.02913 0.01381 -0.08821 631.05878 518.77714 -934.38839 0.00256 0.00000 0.00000 0.00000 -16 -time= 845.000 (fs) Energy= -92.26756 (Hartree) Temperature= 826.913 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08137 3.52465 3.62256 0.02896 -0.00611 -0.05699 9.13316 614.09592 196.37482 0.01138 0.00000 0.00000 0.00000 - C 0.91500 4.41058 4.53336 0.01517 0.03098 -0.04970 -1508.36383 1230.40525 -266.20113 -0.00655 0.00000 0.00000 0.00000 - C -0.04820 1.75730 1.76993 0.06121 0.00721 0.03292 -522.32352 -671.31003 451.47567 -0.00821 0.00000 0.00000 0.00000 - C 0.93575 2.62112 2.64069 0.00486 0.01472 0.04580 107.49145 88.79866 251.53280 -0.00772 0.00000 0.00000 0.00000 - C 1.82958 -0.01731 1.73756 0.00077 -0.06295 0.07353 538.27657 -96.27554 -191.74058 0.01356 0.00000 0.00000 0.00000 - C 2.79818 0.77117 2.72890 -0.10920 0.08889 -0.03408 -680.55880 156.99532 243.57870 -0.00934 0.00000 0.00000 0.00000 - C 1.78172 1.78296 3.64358 0.03223 -0.04466 -0.02814 -1420.31149 -189.97369 -100.63661 0.00721 0.00000 0.00000 0.00000 - C 2.72540 2.64660 4.45926 -0.04991 0.04860 -0.05618 -1607.05246 -1249.50908 -784.18994 0.01440 0.00000 0.00000 0.00000 - C 1.78139 1.76458 -0.01237 -0.06335 0.02996 0.00785 115.07917 548.20781 -754.94169 -0.00855 0.00000 0.00000 0.00000 - C 2.63527 2.77935 0.79044 -0.02222 -0.03350 0.05633 1588.12910 -1140.38101 302.99970 0.00117 0.00000 0.00000 0.00000 - C 1.79474 3.64519 1.83399 -0.03692 -0.03257 -0.03259 681.75288 331.14556 1217.19802 -0.01491 0.00000 0.00000 0.00000 - C 2.66227 4.49457 2.70691 -0.00222 -0.00789 -0.02523 -413.67898 310.52675 -834.33729 0.01617 0.00000 0.00000 0.00000 - C 3.42336 1.83020 1.68878 0.02732 -0.05258 0.05683 1109.92875 444.95349 450.50395 0.00666 0.00000 0.00000 0.00000 - C 4.32880 2.59135 2.56791 0.07359 0.06818 0.01401 1028.03552 -724.19579 848.20748 -0.00812 0.00000 0.00000 0.00000 - C 3.56500 0.05063 -0.08122 0.01921 -0.05408 0.06560 223.02177 -229.37933 269.21349 -0.01000 0.00000 0.00000 0.00000 - C 4.39037 0.94706 0.96972 0.02067 0.00526 -0.07008 751.44072 575.89573 -1299.03738 0.00284 0.00000 0.00000 0.00000 -16 -time= 846.000 (fs) Energy= -92.27812 (Hartree) Temperature= 950.577 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08266 3.53054 3.62217 0.02192 -0.00787 -0.05619 128.82934 588.95749 -39.22515 0.01166 0.00000 0.00000 0.00000 - C 0.90055 4.42417 4.52864 0.03085 0.01688 -0.04182 -1445.70053 1358.62690 -471.65202 -0.00624 0.00000 0.00000 0.00000 - C -0.05089 1.75088 1.77580 0.05360 0.01982 0.02000 -269.28360 -641.37380 587.61887 -0.00805 0.00000 0.00000 0.00000 - C 0.93702 2.62262 2.64510 -0.00041 0.01754 0.04459 127.52155 149.78778 440.93670 -0.00884 0.00000 0.00000 0.00000 - C 1.83499 -0.02088 1.73868 -0.01304 -0.05304 0.06494 541.40880 -356.42190 112.30115 0.01051 0.00000 0.00000 0.00000 - C 2.78686 0.77642 2.72993 -0.09787 0.08142 -0.03479 -1132.09125 524.66794 102.70176 -0.01194 0.00000 0.00000 0.00000 - C 1.76885 1.77922 3.64141 0.03779 -0.04262 -0.03664 -1287.09467 -374.47023 -216.95127 0.00993 0.00000 0.00000 0.00000 - C 2.70727 2.63611 4.44910 -0.03236 0.05102 -0.04011 -1813.44227 -1048.41681 -1016.43388 0.01396 0.00000 0.00000 0.00000 - C 1.77992 1.77130 -0.01959 -0.05986 0.02649 0.01316 -146.90062 672.20812 -722.47111 -0.00943 0.00000 0.00000 0.00000 - C 2.65023 2.76656 0.79580 -0.02728 -0.02157 0.05700 1496.21823 -1278.76097 535.91231 0.00108 0.00000 0.00000 0.00000 - C 1.80003 3.64716 1.84481 -0.03843 -0.03567 -0.05083 529.06578 196.60880 1082.48457 -0.01482 0.00000 0.00000 0.00000 - C 2.65804 4.49735 2.69753 0.00564 -0.01473 -0.00806 -422.91527 278.06504 -938.61324 0.01772 0.00000 0.00000 0.00000 - C 3.43559 1.83248 1.69564 0.02591 -0.05763 0.05088 1222.85542 227.70896 685.49930 0.00852 0.00000 0.00000 0.00000 - C 4.34212 2.58693 2.57697 0.07074 0.07548 0.01074 1332.26659 -442.16913 906.16427 -0.00496 0.00000 0.00000 0.00000 - C 3.56802 0.04610 -0.07582 0.01208 -0.05034 0.05514 302.41098 -452.81827 540.47665 -0.01269 0.00000 0.00000 0.00000 - C 4.39874 0.95304 0.95383 0.01071 -0.00614 -0.04787 836.85154 597.80007 -1588.74889 0.00359 0.00000 0.00000 0.00000 -16 -time= 847.000 (fs) Energy= -92.28934 (Hartree) Temperature= 1097.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08486 3.53611 3.61945 0.01159 -0.00839 -0.05283 219.44754 556.67868 -271.59137 0.01131 0.00000 0.00000 0.00000 - C 0.88737 4.43845 4.52219 0.04447 0.00257 -0.03344 -1318.15418 1428.67724 -644.60944 -0.00528 0.00000 0.00000 0.00000 - C -0.05137 1.74529 1.78250 0.04422 0.03221 0.00580 -47.67221 -559.19824 670.26966 -0.00727 0.00000 0.00000 0.00000 - C 0.93828 2.62485 2.65135 -0.00607 0.01962 0.04112 125.84216 222.54205 625.26118 -0.00929 0.00000 0.00000 0.00000 - C 1.83987 -0.02663 1.74249 -0.02657 -0.04009 0.05383 487.50865 -575.46753 380.77459 0.00733 0.00000 0.00000 0.00000 - C 2.77149 0.78503 2.72951 -0.08190 0.07019 -0.03329 -1536.75441 861.53473 -41.15474 -0.01430 0.00000 0.00000 0.00000 - C 1.75754 1.77371 3.63773 0.04254 -0.03700 -0.04638 -1130.83365 -550.43370 -368.47937 0.01193 0.00000 0.00000 0.00000 - C 2.68779 2.62774 4.43727 -0.01225 0.05045 -0.02116 -1947.22627 -837.20839 -1182.31884 0.01217 0.00000 0.00000 0.00000 - C 1.77597 1.77912 -0.02627 -0.05226 0.02144 0.01809 -394.38948 781.97481 -668.07714 -0.00973 0.00000 0.00000 0.00000 - C 2.66406 2.75288 0.80352 -0.03085 -0.00962 0.05498 1383.42337 -1367.68069 771.52675 0.00054 0.00000 0.00000 0.00000 - C 1.80373 3.64765 1.85354 -0.03803 -0.03809 -0.06668 370.17790 49.37592 872.30838 -0.01406 0.00000 0.00000 0.00000 - C 2.65405 4.49953 2.68781 0.01249 -0.02078 0.00988 -399.60921 217.42568 -971.98751 0.01886 0.00000 0.00000 0.00000 - C 3.44889 1.83237 1.70459 0.02418 -0.05928 0.04310 1329.99454 -10.32340 895.81092 0.01019 0.00000 0.00000 0.00000 - C 4.35837 2.58563 2.58648 0.06437 0.07957 0.00777 1624.74260 -129.86000 950.55276 -0.00201 0.00000 0.00000 0.00000 - C 3.57154 0.03950 -0.06813 0.00419 -0.04390 0.04253 352.35317 -660.69485 768.42028 -0.01481 0.00000 0.00000 0.00000 - C 4.40755 0.95876 0.93597 -0.00021 -0.01979 -0.02297 881.14947 572.65768 -1786.70613 0.00443 0.00000 0.00000 0.00000 -16 -time= 848.000 (fs) Energy= -92.29925 (Hartree) Temperature= 1239.358 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08753 3.54133 3.61455 -0.00098 -0.00779 -0.04652 267.40850 522.21142 -490.08294 0.01023 0.00000 0.00000 0.00000 - C 0.87602 4.45285 4.51436 0.05499 -0.01104 -0.02530 -1134.27802 1439.51618 -782.96171 -0.00368 0.00000 0.00000 0.00000 - C -0.05002 1.74103 1.78945 0.03407 0.04296 -0.00797 135.18109 -425.78451 694.15236 -0.00609 0.00000 0.00000 0.00000 - C 0.93929 2.62789 2.65930 -0.01174 0.02084 0.03494 100.76385 303.87272 795.17362 -0.00905 0.00000 0.00000 0.00000 - C 1.84364 -0.03404 1.74852 -0.03856 -0.02510 0.04112 377.67702 -740.99215 603.23662 0.00438 0.00000 0.00000 0.00000 - C 2.75274 0.79655 2.72773 -0.06207 0.05581 -0.03031 -1875.36453 1151.97972 -178.86947 -0.01602 0.00000 0.00000 0.00000 - C 1.74799 1.76668 3.63212 0.04629 -0.02788 -0.05615 -954.91894 -703.19283 -560.34087 0.01332 0.00000 0.00000 0.00000 - C 2.66782 2.62146 4.42457 0.00851 0.04748 -0.00130 -1997.84728 -628.37561 -1269.89254 0.00922 0.00000 0.00000 0.00000 - C 1.76987 1.78783 -0.03221 -0.04044 0.01475 0.02302 -610.43282 870.85921 -593.37601 -0.00944 0.00000 0.00000 0.00000 - C 2.67662 2.73881 0.81350 -0.03333 0.00180 0.05048 1255.88479 -1407.22774 998.75112 -0.00018 0.00000 0.00000 0.00000 - C 1.80586 3.64657 1.85950 -0.03553 -0.03967 -0.07896 212.97703 -107.86586 596.53365 -0.01304 0.00000 0.00000 0.00000 - C 2.65057 4.50084 2.67849 0.01759 -0.02560 0.02667 -347.94205 131.72511 -931.22326 0.01958 0.00000 0.00000 0.00000 - C 3.46319 1.82982 1.71533 0.02205 -0.05709 0.03398 1429.99462 -255.19561 1073.91716 0.01121 0.00000 0.00000 0.00000 - C 4.37727 2.58762 2.59630 0.05391 0.08025 0.00486 1890.90944 199.35822 982.57811 0.00074 0.00000 0.00000 0.00000 - C 3.57524 0.03108 -0.05869 -0.00371 -0.03538 0.02878 369.70273 -841.95334 944.16368 -0.01637 0.00000 0.00000 0.00000 - C 4.41636 0.96367 0.91715 -0.01138 -0.03489 0.00310 880.28458 491.06509 -1881.75953 0.00519 0.00000 0.00000 0.00000 -16 -time= 849.000 (fs) Energy= -92.30642 (Hartree) Temperature= 1353.437 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09016 3.54623 3.60773 -0.01449 -0.00607 -0.03727 263.45868 490.16678 -682.55618 0.00864 0.00000 0.00000 0.00000 - C 0.86696 4.46679 4.50549 0.06176 -0.02317 -0.01785 -906.81774 1394.01781 -887.68874 -0.00177 0.00000 0.00000 0.00000 - C -0.04726 1.73855 1.79606 0.02396 0.05097 -0.02002 276.14164 -248.03430 661.10316 -0.00453 0.00000 0.00000 0.00000 - C 0.93981 2.63179 2.66870 -0.01711 0.02118 0.02585 52.32703 390.17814 939.53269 -0.00841 0.00000 0.00000 0.00000 - C 1.84583 -0.04249 1.75626 -0.04807 -0.00886 0.02741 218.32948 -844.62968 773.14376 0.00195 0.00000 0.00000 0.00000 - C 2.73142 0.81038 2.72468 -0.03923 0.03884 -0.02660 -2131.90249 1382.86943 -304.31751 -0.01701 0.00000 0.00000 0.00000 - C 1.74036 1.75850 3.62420 0.04863 -0.01577 -0.06420 -763.46300 -818.30840 -792.59836 0.01415 0.00000 0.00000 0.00000 - C 2.64819 2.61714 4.41182 0.02835 0.04234 0.01760 -1962.58840 -431.93272 -1275.37296 0.00541 0.00000 0.00000 0.00000 - C 1.76209 1.79715 -0.03719 -0.02468 0.00662 0.02848 -777.54208 931.98131 -498.32546 -0.00822 0.00000 0.00000 0.00000 - C 2.68780 2.72481 0.82558 -0.03493 0.01219 0.04385 1118.16808 -1399.62809 1207.36185 -0.00095 0.00000 0.00000 0.00000 - C 1.80652 3.64386 1.86220 -0.03078 -0.04025 -0.08669 66.14795 -271.73158 269.96513 -0.01176 0.00000 0.00000 0.00000 - C 2.64782 4.50110 2.67028 0.02051 -0.02893 0.04044 -275.15048 26.01565 -821.05919 0.01972 0.00000 0.00000 0.00000 - C 3.47840 1.82491 1.72748 0.01932 -0.05097 0.02405 1521.25425 -491.11276 1214.30065 0.01140 0.00000 0.00000 0.00000 - C 4.39841 2.59294 2.60633 0.03921 0.07745 0.00188 2113.86615 531.29116 1002.54457 0.00314 0.00000 0.00000 0.00000 - C 3.57879 0.02120 -0.04806 -0.01088 -0.02525 0.01493 354.46580 -988.08144 1063.02867 -0.01731 0.00000 0.00000 0.00000 - C 4.42469 0.96714 0.89846 -0.02185 -0.05045 0.02852 833.30514 346.93869 -1869.06208 0.00556 0.00000 0.00000 0.00000 -16 -time= 850.000 (fs) Energy= -92.31017 (Hartree) Temperature= 1425.768 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09220 3.55088 3.59936 -0.02781 -0.00346 -0.02520 203.60130 465.08927 -836.75563 0.00701 0.00000 0.00000 0.00000 - C 0.86044 4.47977 4.49587 0.06449 -0.03325 -0.01118 -651.39420 1298.24844 -961.60247 0.00001 0.00000 0.00000 0.00000 - C -0.04350 1.73818 1.80184 0.01442 0.05561 -0.02937 375.28550 -37.27747 578.22503 -0.00278 0.00000 0.00000 0.00000 - C 0.93963 2.63657 2.67916 -0.02170 0.02052 0.01372 -18.35475 477.77801 1046.31492 -0.00760 0.00000 0.00000 0.00000 - C 1.84602 -0.05130 1.76512 -0.05431 0.00808 0.01309 19.65260 -881.21858 886.38138 0.00007 0.00000 0.00000 0.00000 - C 2.70848 0.82582 2.72054 -0.01470 0.02016 -0.02300 -2294.01097 1543.47831 -414.40219 -0.01750 0.00000 0.00000 0.00000 - C 1.73474 1.74966 3.61362 0.04879 -0.00158 -0.06856 -562.31099 -883.47535 -1058.12367 0.01487 0.00000 0.00000 0.00000 - C 2.62974 2.61457 4.39979 0.04605 0.03537 0.03421 -1845.28479 -256.83733 -1202.70579 0.00106 0.00000 0.00000 0.00000 - C 1.75330 1.80674 -0.04100 -0.00567 -0.00254 0.03469 -879.50919 959.39282 -380.66981 -0.00632 0.00000 0.00000 0.00000 - C 2.69754 2.71132 0.83946 -0.03572 0.02094 0.03547 973.80539 -1349.17898 1388.57570 -0.00153 0.00000 0.00000 0.00000 - C 1.80591 3.63947 1.86131 -0.02407 -0.03968 -0.08930 -61.05148 -438.11177 -88.54670 -0.01021 0.00000 0.00000 0.00000 - C 2.64592 4.50017 2.66374 0.02137 -0.03077 0.04989 -190.27036 -93.54383 -653.94316 0.01914 0.00000 0.00000 0.00000 - C 3.49441 1.81789 1.74061 0.01607 -0.04159 0.01392 1601.21229 -701.82164 1313.64074 0.01060 0.00000 0.00000 0.00000 - C 4.42117 2.60145 2.61643 0.02052 0.07102 -0.00108 2276.05024 851.56035 1010.21887 0.00543 0.00000 0.00000 0.00000 - C 3.58188 0.01027 -0.03681 -0.01705 -0.01398 0.00168 309.53765 -1092.44570 1124.65678 -0.01763 0.00000 0.00000 0.00000 - C 4.43212 0.96853 0.88095 -0.03053 -0.06498 0.05115 743.04174 138.36343 -1751.26399 0.00537 0.00000 0.00000 0.00000 -16 -time= 851.000 (fs) Energy= -92.31051 (Hartree) Temperature= 1452.202 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09309 3.55539 3.58995 -0.03999 -0.00010 -0.01106 88.58909 450.81598 -940.97339 0.00541 0.00000 0.00000 0.00000 - C 0.85659 4.49138 4.48579 0.06319 -0.04095 -0.00513 -384.80829 1160.80398 -1007.84814 0.00143 0.00000 0.00000 0.00000 - C -0.03916 1.74011 1.80641 0.00576 0.05663 -0.03559 434.86994 192.68572 456.75475 -0.00146 0.00000 0.00000 0.00000 - C 0.93855 2.64219 2.69019 -0.02512 0.01878 -0.00119 -108.12500 562.63188 1103.02044 -0.00638 0.00000 0.00000 0.00000 - C 1.84397 -0.05978 1.77452 -0.05667 0.02524 -0.00155 -204.92055 -847.76949 940.48093 -0.00112 0.00000 0.00000 0.00000 - C 2.68493 0.84208 2.71544 0.01010 0.00087 -0.02035 -2354.82972 1626.87068 -509.54273 -0.01742 0.00000 0.00000 0.00000 - C 1.73113 1.74076 3.60020 0.04582 0.01348 -0.06726 -360.61324 -889.97375 -1341.61816 0.01554 0.00000 0.00000 0.00000 - C 2.61319 2.61346 4.38918 0.06082 0.02707 0.04780 -1654.92097 -110.55197 -1061.30379 -0.00324 0.00000 0.00000 0.00000 - C 1.74427 1.81623 -0.04337 0.01547 -0.01223 0.04154 -903.00472 948.93780 -237.28611 -0.00399 0.00000 0.00000 0.00000 - C 2.70580 2.69870 0.85481 -0.03561 0.02768 0.02582 826.08144 -1262.56619 1535.17808 -0.00173 0.00000 0.00000 0.00000 - C 1.80431 3.63345 1.85674 -0.01598 -0.03777 -0.08666 -160.60907 -602.13102 -457.80112 -0.00874 0.00000 0.00000 0.00000 - C 2.64490 4.49796 2.65927 0.02042 -0.03116 0.05429 -101.96928 -220.75117 -447.72075 0.01785 0.00000 0.00000 0.00000 - C 3.51109 1.80915 1.75432 0.01199 -0.02975 0.00417 1667.63393 -873.73224 1371.14157 0.00861 0.00000 0.00000 0.00000 - C 4.44478 2.61290 2.62649 -0.00130 0.06101 -0.00381 2360.83584 1145.21597 1005.73671 0.00797 0.00000 0.00000 0.00000 - C 3.58427 -0.00123 -0.02550 -0.02209 -0.00203 -0.01023 239.01590 -1150.21572 1131.57736 -0.01760 0.00000 0.00000 0.00000 - C 4.43829 0.96723 0.86555 -0.03624 -0.07693 0.06907 616.77469 -130.27046 -1539.79562 0.00488 0.00000 0.00000 0.00000 -16 -time= 852.000 (fs) Energy= -92.30797 (Hartree) Temperature= 1436.707 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.09232 3.55989 3.58008 -0.05029 0.00367 0.00420 -76.90711 450.46104 -986.67184 0.00432 0.00000 0.00000 0.00000 - C 0.85536 4.50130 4.47550 0.05810 -0.04611 0.00041 -123.69656 991.55616 -1029.03579 0.00219 0.00000 0.00000 0.00000 - C -0.03457 1.74438 1.80950 -0.00187 0.05411 -0.03864 458.53650 426.87375 309.65323 -0.00063 0.00000 0.00000 0.00000 - C 0.93643 2.64859 2.70117 -0.02717 0.01619 -0.01814 -212.15060 640.31262 1098.13716 -0.00504 0.00000 0.00000 0.00000 - C 1.83958 -0.06721 1.78386 -0.05495 0.04213 -0.01652 -439.37683 -743.36398 934.11754 -0.00103 0.00000 0.00000 0.00000 - C 2.66180 0.85839 2.70951 0.03409 -0.01826 -0.01928 -2313.22205 1630.49255 -593.65000 -0.01679 0.00000 0.00000 0.00000 - C 1.72942 1.73242 3.58400 0.03908 0.02796 -0.05890 -171.30295 -834.19389 -1619.67275 0.01575 0.00000 0.00000 0.00000 - C 2.59915 2.61348 4.38054 0.07208 0.01801 0.05798 -1403.59716 1.39660 -863.62638 -0.00700 0.00000 0.00000 0.00000 - C 1.73588 1.82522 -0.04403 0.03726 -0.02177 0.04843 -839.21016 898.40798 -65.50894 -0.00163 0.00000 0.00000 0.00000 - C 2.71259 2.68721 0.87123 -0.03443 0.03223 0.01538 678.69158 -1148.07818 1641.98498 -0.00138 0.00000 0.00000 0.00000 - C 1.80204 3.62587 1.84858 -0.00730 -0.03454 -0.07894 -226.80781 -758.24232 -816.06745 -0.00740 0.00000 0.00000 0.00000 - C 2.64472 4.49447 2.65704 0.01823 -0.03015 0.05370 -17.68373 -349.54402 -223.20683 0.01597 0.00000 0.00000 0.00000 - C 3.52826 1.79919 1.76821 0.00694 -0.01660 -0.00471 1717.07628 -996.70435 1388.40294 0.00523 0.00000 0.00000 0.00000 - C 4.46833 2.62688 2.63639 -0.02511 0.04739 -0.00584 2355.31907 1397.49125 990.00055 0.01082 0.00000 0.00000 0.00000 - C 3.58575 -0.01281 -0.01461 -0.02611 0.01001 -0.02034 147.55356 -1158.56920 1089.31916 -0.01741 0.00000 0.00000 0.00000 - C 4.44296 0.96274 0.85301 -0.03810 -0.08477 0.08087 466.77798 -448.29600 -1254.17558 0.00403 0.00000 0.00000 0.00000 -16 -time= 853.000 (fs) Energy= -92.30340 (Hartree) Temperature= 1388.540 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08947 3.56455 3.57039 -0.05815 0.00736 0.01942 -284.94366 465.75995 -969.21782 0.00367 0.00000 0.00000 0.00000 - C 0.85652 4.50931 4.46523 0.04968 -0.04878 0.00558 116.41342 801.04781 -1027.23804 0.00235 0.00000 0.00000 0.00000 - C -0.03006 1.75088 1.81100 -0.00825 0.04839 -0.03871 450.70226 650.71732 149.98211 -0.00017 0.00000 0.00000 0.00000 - C 0.93318 2.65567 2.71140 -0.02773 0.01292 -0.03621 -324.61819 707.38040 1023.22309 -0.00362 0.00000 0.00000 0.00000 - C 1.83291 -0.07290 1.79252 -0.04925 0.05832 -0.03169 -666.67452 -569.04965 865.90711 0.00021 0.00000 0.00000 0.00000 - C 2.64008 0.87394 2.70277 0.05643 -0.03662 -0.01994 -2172.39920 1555.13126 -673.29698 -0.01523 0.00000 0.00000 0.00000 - C 1.72932 1.72524 3.56537 0.02853 0.04078 -0.04314 -9.85524 -718.47038 -1863.11793 0.01517 0.00000 0.00000 0.00000 - C 2.58810 2.61424 4.37431 0.07979 0.00881 0.06468 -1105.69061 75.98621 -623.80913 -0.01007 0.00000 0.00000 0.00000 - C 1.72902 1.83330 -0.04268 0.05807 -0.03033 0.05432 -685.27177 808.52897 134.80500 0.00041 0.00000 0.00000 0.00000 - C 2.71795 2.67707 0.88829 -0.03204 0.03463 0.00437 536.22113 -1014.67929 1705.67570 -0.00074 0.00000 0.00000 0.00000 - C 1.79947 3.61686 1.83715 0.00102 -0.03005 -0.06661 -257.09706 -900.91968 -1142.35637 -0.00587 0.00000 0.00000 0.00000 - C 2.64529 4.48973 2.65702 0.01536 -0.02772 0.04872 57.58673 -474.07883 -1.10557 0.01353 0.00000 0.00000 0.00000 - C 3.54571 1.78854 1.78190 0.00111 -0.00315 -0.01215 1745.64199 -1065.20992 1369.03283 0.00074 0.00000 0.00000 0.00000 - C 4.49085 2.64281 2.64605 -0.04896 0.03077 -0.00622 2251.39047 1593.56594 965.95707 0.01355 0.00000 0.00000 0.00000 - C 3.58614 -0.02398 -0.00455 -0.02924 0.02148 -0.02839 39.46628 -1117.04144 1005.30997 -0.01660 0.00000 0.00000 0.00000 - C 4.44605 0.95476 0.84381 -0.03591 -0.08755 0.08566 309.12797 -798.66868 -919.75104 0.00269 0.00000 0.00000 0.00000 -16 -time= 854.000 (fs) Energy= -92.29789 (Hartree) Temperature= 1320.403 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08421 3.56952 3.56150 -0.06323 0.01039 0.03332 -525.48608 496.37726 -888.83766 0.00316 0.00000 0.00000 0.00000 - C 0.85974 4.51530 4.45519 0.03859 -0.04907 0.01053 321.68169 599.54705 -1004.07791 0.00191 0.00000 0.00000 0.00000 - C -0.02590 1.75939 1.81090 -0.01322 0.04003 -0.03624 416.49288 850.97698 -9.99138 0.00020 0.00000 0.00000 0.00000 - C 0.92879 2.66328 2.72014 -0.02701 0.00926 -0.05404 -439.40343 760.97822 873.59584 -0.00221 0.00000 0.00000 0.00000 - C 1.82421 -0.07618 1.79987 -0.04025 0.07292 -0.04681 -870.41061 -327.74491 734.96278 0.00226 0.00000 0.00000 0.00000 - C 2.62069 0.88798 2.69522 0.07645 -0.05343 -0.02205 -1939.22653 1403.90313 -755.64733 -0.01255 0.00000 0.00000 0.00000 - C 1.73040 1.71974 3.54496 0.01499 0.05101 -0.02091 107.96582 -549.66025 -2041.39350 0.01382 0.00000 0.00000 0.00000 - C 2.58034 2.61536 4.37074 0.08371 0.00020 0.06802 -775.91248 112.60133 -356.30302 -0.01258 0.00000 0.00000 0.00000 - C 1.72457 1.84013 -0.03908 0.07611 -0.03720 0.05799 -445.27980 683.32068 359.45923 0.00213 0.00000 0.00000 0.00000 - C 2.72199 2.66835 0.90553 -0.02838 0.03519 -0.00706 403.64707 -871.30241 1723.79985 -0.00031 0.00000 0.00000 0.00000 - C 1.79694 3.60661 1.82298 0.00807 -0.02441 -0.05025 -252.98907 -1024.97099 -1417.67446 -0.00382 0.00000 0.00000 0.00000 - C 2.64650 4.48384 2.65903 0.01223 -0.02383 0.04025 120.96889 -588.47365 200.39343 0.01050 0.00000 0.00000 0.00000 - C 3.56321 1.77776 1.79509 -0.00526 0.00937 -0.01791 1750.10750 -1078.05110 1318.89275 -0.00391 0.00000 0.00000 0.00000 - C 4.51134 2.66002 2.65545 -0.07043 0.01203 -0.00418 2048.85454 1720.99002 940.31325 0.01544 0.00000 0.00000 0.00000 - C 3.58533 -0.03427 0.00433 -0.03157 0.03167 -0.03419 -81.54122 -1028.04308 888.02629 -0.01481 0.00000 0.00000 0.00000 - C 4.44765 0.94315 0.83816 -0.03034 -0.08475 0.08358 160.53082 -1160.44827 -565.51816 0.00079 0.00000 0.00000 0.00000 -16 -time= 855.000 (fs) Energy= -92.29270 (Hartree) Temperature= 1247.818 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07634 3.57491 3.55399 -0.06530 0.01214 0.04463 -787.04123 539.48014 -751.06602 0.00273 0.00000 0.00000 0.00000 - C 0.86455 4.51927 4.44558 0.02571 -0.04709 0.01526 481.13618 396.82957 -960.56936 0.00097 0.00000 0.00000 0.00000 - C -0.02228 1.76956 1.80930 -0.01664 0.02961 -0.03177 361.70185 1016.62463 -159.83257 0.00068 0.00000 0.00000 0.00000 - C 0.92328 2.67127 2.72664 -0.02530 0.00560 -0.07017 -551.17832 799.40830 650.13717 -0.00081 0.00000 0.00000 0.00000 - C 1.81384 -0.07644 1.80529 -0.02900 0.08481 -0.06117 -1036.95295 -26.08417 541.39559 0.00486 0.00000 0.00000 0.00000 - C 2.60445 0.89981 2.68675 0.09307 -0.06742 -0.02487 -1623.27355 1183.14208 -846.80679 -0.00895 0.00000 0.00000 0.00000 - C 1.73210 1.71635 3.52368 0.00025 0.05796 0.00548 169.80867 -338.59980 -2127.87275 0.01155 0.00000 0.00000 0.00000 - C 2.57604 2.61650 4.36999 0.08390 -0.00715 0.06814 -429.92945 113.57330 -75.10176 -0.01448 0.00000 0.00000 0.00000 - C 1.72326 1.84543 -0.03309 0.08994 -0.04184 0.05856 -130.72352 529.69507 599.22027 0.00356 0.00000 0.00000 0.00000 - C 2.72485 2.66110 0.92247 -0.02341 0.03405 -0.01860 286.21277 -725.64863 1694.59985 -0.00029 0.00000 0.00000 0.00000 - C 1.79474 3.59535 1.80672 0.01333 -0.01784 -0.03056 -219.73760 -1125.71288 -1625.43230 -0.00166 0.00000 0.00000 0.00000 - C 2.64822 4.47697 2.66270 0.00924 -0.01861 0.02950 171.42201 -686.85092 366.80153 0.00738 0.00000 0.00000 0.00000 - C 3.58050 1.76736 1.80754 -0.01172 0.01990 -0.02204 1728.22356 -1039.13876 1244.82998 -0.00826 0.00000 0.00000 0.00000 - C 4.52891 2.67773 2.66468 -0.08763 -0.00787 0.00019 1757.54008 1770.89039 923.00358 0.01602 0.00000 0.00000 0.00000 - C 3.58320 -0.04323 0.01179 -0.03296 0.03988 -0.03760 -212.18031 -896.92933 746.67412 -0.01222 0.00000 0.00000 0.00000 - C 4.44800 0.92804 0.83596 -0.02271 -0.07657 0.07547 34.97181 -1510.67899 -219.98055 -0.00108 0.00000 0.00000 0.00000 -16 -time= 856.000 (fs) Energy= -92.28922 (Hartree) Temperature= 1188.496 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06577 3.58081 3.54833 -0.06413 0.01214 0.05235 -1057.21088 589.79823 -566.67311 0.00228 0.00000 0.00000 0.00000 - C 0.87042 4.52129 4.43661 0.01200 -0.04309 0.01986 587.24907 202.26250 -897.59342 -0.00024 0.00000 0.00000 0.00000 - C -0.01935 1.78095 1.80639 -0.01846 0.01793 -0.02584 292.69142 1139.17283 -291.30159 0.00140 0.00000 0.00000 0.00000 - C 0.91672 2.67950 2.73024 -0.02320 0.00237 -0.08316 -655.99656 822.65502 359.92126 0.00058 0.00000 0.00000 0.00000 - C 1.80227 -0.07319 1.80817 -0.01679 0.09257 -0.07351 -1157.06763 324.69353 288.37383 0.00745 0.00000 0.00000 0.00000 - C 2.59207 0.90886 2.67725 0.10498 -0.07688 -0.02712 -1238.68592 904.50988 -949.73927 -0.00461 0.00000 0.00000 0.00000 - C 1.73380 1.71536 3.50263 -0.01330 0.06101 0.03249 170.64522 -98.85692 -2105.34076 0.00801 0.00000 0.00000 0.00000 - C 2.57521 2.61734 4.37206 0.08029 -0.01257 0.06521 -83.22225 84.12362 206.52836 -0.01555 0.00000 0.00000 0.00000 - C 1.72567 1.84900 -0.02468 0.09847 -0.04417 0.05541 240.93588 356.80518 841.21953 0.00443 0.00000 0.00000 0.00000 - C 2.72674 2.65525 0.93865 -0.01729 0.03155 -0.02975 189.22378 -584.74906 1617.58288 -0.00014 0.00000 0.00000 0.00000 - C 1.79309 3.58336 1.78920 0.01641 -0.01086 -0.00863 -164.81375 -1199.34342 -1751.88752 -0.00001 0.00000 0.00000 0.00000 - C 2.65031 4.46933 2.66758 0.00666 -0.01213 0.01755 209.43129 -763.69940 488.64359 0.00464 0.00000 0.00000 0.00000 - C 3.59729 1.75780 1.81907 -0.01772 0.02767 -0.02447 1679.58646 -956.76464 1153.58147 -0.01236 0.00000 0.00000 0.00000 - C 4.54286 2.69512 2.67392 -0.09928 -0.02756 0.00592 1395.02770 1738.45464 923.66256 0.01527 0.00000 0.00000 0.00000 - C 3.57972 -0.05055 0.01771 -0.03324 0.04551 -0.03868 -348.67264 -731.92576 591.08613 -0.00887 0.00000 0.00000 0.00000 - C 4.44741 0.90977 0.83687 -0.01458 -0.06362 0.06297 -59.12117 -1827.13621 91.93607 -0.00227 0.00000 0.00000 0.00000 -16 -time= 857.000 (fs) Energy= -92.28866 (Hartree) Temperature= 1160.329 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05254 3.58721 3.54482 -0.05960 0.01002 0.05593 -1322.58903 640.00970 -350.36731 0.00143 0.00000 0.00000 0.00000 - C 0.87679 4.52153 4.42845 -0.00146 -0.03719 0.02433 636.64454 24.13106 -815.64479 -0.00157 0.00000 0.00000 0.00000 - C -0.01719 1.79309 1.80241 -0.01861 0.00554 -0.01906 216.14393 1213.35093 -398.31311 0.00240 0.00000 0.00000 0.00000 - C 0.90919 2.68782 2.73040 -0.02107 -0.00013 -0.09168 -752.13928 832.48017 15.91872 0.00181 0.00000 0.00000 0.00000 - C 1.79000 -0.06612 1.80801 -0.00494 0.09457 -0.08214 -1226.68723 707.45899 -15.69475 0.00948 0.00000 0.00000 0.00000 - C 2.58402 0.91472 2.66663 0.11117 -0.08045 -0.02722 -804.84135 586.68298 -1062.01052 0.00018 0.00000 0.00000 0.00000 - C 1.73496 1.71690 3.48292 -0.02328 0.05955 0.05642 115.45590 153.42789 -1971.14734 0.00359 0.00000 0.00000 0.00000 - C 2.57769 2.61766 4.37682 0.07280 -0.01543 0.05932 248.53525 32.19664 475.99811 -0.01572 0.00000 0.00000 0.00000 - C 1.73215 1.85074 -0.01398 0.10112 -0.04438 0.04873 647.83231 174.21016 1070.15303 0.00485 0.00000 0.00000 0.00000 - C 2.72792 2.65071 0.95359 -0.01027 0.02797 -0.04014 117.52695 -454.25611 1494.41017 0.00043 0.00000 0.00000 0.00000 - C 1.79212 3.57092 1.77133 0.01733 -0.00400 0.01418 -97.17045 -1244.20527 -1787.72583 0.00132 0.00000 0.00000 0.00000 - C 2.65268 4.46120 2.67319 0.00467 -0.00465 0.00564 236.76468 -813.84183 561.03212 0.00219 0.00000 0.00000 0.00000 - C 3.61335 1.74937 1.82959 -0.02290 0.03233 -0.02566 1606.12304 -842.31771 1052.23681 -0.01591 0.00000 0.00000 0.00000 - C 4.55271 2.71136 2.68340 -0.10455 -0.04515 0.01133 984.33156 1624.53760 948.00048 0.01304 0.00000 0.00000 0.00000 - C 3.57485 -0.05599 0.02202 -0.03220 0.04813 -0.03739 -486.32297 -543.71296 431.01739 -0.00488 0.00000 0.00000 0.00000 - C 4.44621 0.88887 0.84040 -0.00728 -0.04666 0.04791 -119.60785 -2090.15224 352.13681 -0.00266 0.00000 0.00000 0.00000 -16 -time= 858.000 (fs) Energy= -92.29157 (Hartree) Temperature= 1175.801 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03685 3.59402 3.54363 -0.05180 0.00582 0.05516 -1569.26038 681.40848 -119.25973 0.00010 0.00000 0.00000 0.00000 - C 0.88309 4.52024 4.42130 -0.01366 -0.02952 0.02845 630.38032 -129.66308 -715.16271 -0.00283 0.00000 0.00000 0.00000 - C -0.01580 1.80545 1.79764 -0.01722 -0.00713 -0.01186 138.97258 1236.22452 -477.24197 0.00356 0.00000 0.00000 0.00000 - C 0.90080 2.69614 2.72677 -0.01912 -0.00172 -0.09472 -839.50766 831.92482 -363.25053 0.00279 0.00000 0.00000 0.00000 - C 1.77753 -0.05513 1.80446 0.00547 0.08959 -0.08548 -1247.37079 1098.45198 -355.43521 0.01057 0.00000 0.00000 0.00000 - C 2.58056 0.91726 2.65489 0.11085 -0.07719 -0.02379 -345.44049 254.02582 -1174.69752 0.00488 0.00000 0.00000 0.00000 - C 1.73515 1.72090 3.46554 -0.02839 0.05316 0.07453 18.94796 399.60441 -1737.99768 -0.00086 0.00000 0.00000 0.00000 - C 2.58318 2.61735 4.38403 0.06144 -0.01527 0.05050 549.27708 -31.60026 721.10712 -0.01491 0.00000 0.00000 0.00000 - C 1.74281 1.85065 -0.00126 0.09777 -0.04295 0.03903 1065.66181 -9.28648 1271.48634 0.00506 0.00000 0.00000 0.00000 - C 2.72867 2.64732 0.96688 -0.00280 0.02349 -0.04937 74.84619 -338.62736 1328.32822 0.00142 0.00000 0.00000 0.00000 - C 1.79186 3.55831 1.75403 0.01609 0.00239 0.03672 -25.76318 -1260.74475 -1729.21532 0.00274 0.00000 0.00000 0.00000 - C 2.65524 4.45287 2.67904 0.00335 0.00344 -0.00541 255.84682 -833.07800 584.21017 -0.00011 0.00000 0.00000 0.00000 - C 3.62847 1.74229 1.83905 -0.02696 0.03398 -0.02603 1511.21204 -708.68005 946.02257 -0.01855 0.00000 0.00000 0.00000 - C 4.55822 2.72574 2.69335 -0.10309 -0.05877 0.01455 551.84403 1437.84152 994.72215 0.00927 0.00000 0.00000 0.00000 - C 3.56866 -0.05944 0.02478 -0.02966 0.04746 -0.03394 -619.69297 -344.71775 276.28886 -0.00053 0.00000 0.00000 0.00000 - C 4.44471 0.86604 0.84590 -0.00155 -0.02659 0.03185 -149.95335 -2283.08383 550.09523 -0.00261 0.00000 0.00000 0.00000 -16 -time= 859.000 (fs) Energy= -92.29729 (Hartree) Temperature= 1234.696 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01902 3.60108 3.54472 -0.04079 -0.00018 0.05022 -1783.62301 705.40794 108.73014 -0.00167 0.00000 0.00000 0.00000 - C 0.88883 4.51772 4.41532 -0.02379 -0.02019 0.03187 573.71837 -251.76946 -597.56700 -0.00374 0.00000 0.00000 0.00000 - C -0.01513 1.81751 1.79237 -0.01441 -0.01960 -0.00453 67.57842 1206.71575 -526.33261 0.00454 0.00000 0.00000 0.00000 - C 0.89161 2.70439 2.71922 -0.01727 -0.00265 -0.09179 -918.73582 824.77324 -754.94393 0.00363 0.00000 0.00000 0.00000 - C 1.76528 -0.04045 1.79737 0.01396 0.07711 -0.08247 -1224.92419 1468.79985 -708.90444 0.01047 0.00000 0.00000 0.00000 - C 2.58169 0.91661 2.64215 0.10383 -0.06700 -0.01646 112.69288 -65.16641 -1273.11142 0.00906 0.00000 0.00000 0.00000 - C 1.73416 1.72709 3.45124 -0.02812 0.04221 0.08534 -98.62267 619.32856 -1429.88238 -0.00488 0.00000 0.00000 0.00000 - C 2.59122 2.61640 4.39333 0.04639 -0.01188 0.03881 803.13560 -94.77945 929.84877 -0.01295 0.00000 0.00000 0.00000 - C 1.75750 1.84878 0.01307 0.08870 -0.04056 0.02726 1469.70104 -186.92583 1432.82596 0.00495 0.00000 0.00000 0.00000 - C 2.72930 2.64491 0.97812 0.00459 0.01840 -0.05688 63.08200 -241.54187 1124.15262 0.00291 0.00000 0.00000 0.00000 - C 1.79227 3.54580 1.73826 0.01311 0.00815 0.05755 40.55849 -1250.91360 -1577.46140 0.00439 0.00000 0.00000 0.00000 - C 2.65793 4.44468 2.68465 0.00261 0.01164 -0.01488 269.52225 -818.90223 561.77391 -0.00229 0.00000 0.00000 0.00000 - C 3.64246 1.73660 1.84744 -0.02985 0.03282 -0.02610 1399.55536 -568.22953 838.36782 -0.02029 0.00000 0.00000 0.00000 - C 4.55948 2.73769 2.70389 -0.09539 -0.06721 0.01420 125.41941 1194.80162 1054.84615 0.00439 0.00000 0.00000 0.00000 - C 3.56123 -0.06092 0.02614 -0.02561 0.04338 -0.02844 -742.50492 -148.54098 135.92396 0.00399 0.00000 0.00000 0.00000 - C 4.44315 0.84211 0.85271 0.00256 -0.00449 0.01607 -156.55319 -2393.05760 681.73384 -0.00249 0.00000 0.00000 0.00000 -16 -time= 860.000 (fs) Energy= -92.30395 (Hartree) Temperature= 1320.071 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00051 3.60812 3.54788 -0.02695 -0.00752 0.04166 -1952.41732 704.67640 316.41459 -0.00398 0.00000 0.00000 0.00000 - C 0.89358 4.51437 4.41067 -0.03139 -0.00935 0.03403 475.20473 -335.22090 -465.74598 -0.00421 0.00000 0.00000 0.00000 - C -0.01505 1.82877 1.78692 -0.01028 -0.03153 0.00261 7.87401 1125.69594 -545.02082 0.00506 0.00000 0.00000 0.00000 - C 0.88171 2.71253 2.70787 -0.01510 -0.00342 -0.08277 -990.26373 813.81248 -1134.39229 0.00439 0.00000 0.00000 0.00000 - C 1.75361 -0.02257 1.78687 0.02056 0.05779 -0.07294 -1167.35516 1787.63787 -1049.80993 0.00942 0.00000 0.00000 0.00000 - C 2.58711 0.91319 2.62874 0.09060 -0.05083 -0.00580 541.85120 -342.15568 -1341.10805 0.01260 0.00000 0.00000 0.00000 - C 1.73201 1.73503 3.44047 -0.02332 0.02792 0.08885 -215.01699 793.84141 -1076.97462 -0.00851 0.00000 0.00000 0.00000 - C 2.60116 2.61496 4.40423 0.02807 -0.00536 0.02451 994.81802 -143.88630 1090.38978 -0.00995 0.00000 0.00000 0.00000 - C 1.77587 1.84523 0.02852 0.07450 -0.03761 0.01429 1836.29384 -354.59897 1545.58497 0.00454 0.00000 0.00000 0.00000 - C 2.73012 2.64325 0.98701 0.01150 0.01308 -0.06189 81.90506 -165.43522 889.03073 0.00486 0.00000 0.00000 0.00000 - C 1.79321 3.53363 1.72486 0.00885 0.01325 0.07524 94.63109 -1217.20524 -1339.45123 0.00623 0.00000 0.00000 0.00000 - C 2.66074 4.43697 2.68966 0.00223 0.01954 -0.02235 280.19696 -770.74393 500.32904 -0.00452 0.00000 0.00000 0.00000 - C 3.65522 1.73228 1.85474 -0.03138 0.02935 -0.02616 1276.01743 -432.52728 730.49806 -0.02136 0.00000 0.00000 0.00000 - C 4.55679 2.74686 2.71503 -0.08260 -0.07020 0.00993 -269.09828 916.91405 1113.63250 -0.00083 0.00000 0.00000 0.00000 - C 3.55275 -0.06062 0.02632 -0.02005 0.03614 -0.02119 -848.53778 30.81393 18.40248 0.00846 0.00000 0.00000 0.00000 - C 4.44169 0.81799 0.86020 0.00532 0.01867 0.00132 -146.10309 -2411.61856 748.22076 -0.00219 0.00000 0.00000 0.00000 -16 -time= 861.000 (fs) Energy= -92.30892 (Hartree) Temperature= 1401.025 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02115 3.61486 3.55277 -0.01104 -0.01537 0.03051 -2063.96990 673.60591 488.84296 -0.00684 0.00000 0.00000 0.00000 - C 0.89703 4.51063 4.40742 -0.03627 0.00273 0.03431 345.28847 -373.84228 -324.89973 -0.00380 0.00000 0.00000 0.00000 - C -0.01540 1.83872 1.78158 -0.00518 -0.04262 0.00932 -34.78262 995.35079 -534.06248 0.00491 0.00000 0.00000 0.00000 - C 0.87118 2.72053 2.69311 -0.01214 -0.00462 -0.06801 -1052.85459 799.70138 -1476.43770 0.00499 0.00000 0.00000 0.00000 - C 1.74278 -0.00230 1.77336 0.02610 0.03316 -0.05740 -1082.50763 2026.59871 -1351.20444 0.00768 0.00000 0.00000 0.00000 - C 2.59627 0.90767 2.61509 0.07228 -0.03052 0.00679 916.29794 -552.31432 -1364.91565 0.01520 0.00000 0.00000 0.00000 - C 1.72889 1.74412 3.43337 -0.01568 0.01212 0.08607 -311.58774 909.30504 -709.44422 -0.01175 0.00000 0.00000 0.00000 - C 2.61227 2.61330 4.41615 0.00727 0.00357 0.00805 1110.71192 -166.03134 1191.89339 -0.00610 0.00000 0.00000 0.00000 - C 1.79731 1.84013 0.04457 0.05607 -0.03428 0.00083 2144.18381 -510.08117 1604.83671 0.00370 0.00000 0.00000 0.00000 - C 2.73141 2.64214 0.99334 0.01758 0.00782 -0.06386 129.32333 -111.34673 633.30433 0.00694 0.00000 0.00000 0.00000 - C 1.79452 3.52201 1.71458 0.00393 0.01767 0.08850 131.06635 -1162.39267 -1028.19310 0.00824 0.00000 0.00000 0.00000 - C 2.66363 4.43007 2.69374 0.00191 0.02660 -0.02758 289.26840 -689.92199 408.09880 -0.00702 0.00000 0.00000 0.00000 - C 3.66668 1.72917 1.86097 -0.03155 0.02414 -0.02636 1146.13840 -311.15364 622.49357 -0.02159 0.00000 0.00000 0.00000 - C 4.55068 2.75312 2.72658 -0.06638 -0.06832 0.00230 -610.75825 626.68658 1154.86274 -0.00548 0.00000 0.00000 0.00000 - C 3.54343 -0.05881 0.02563 -0.01310 0.02628 -0.01264 -931.58381 180.26529 -69.03812 0.01246 0.00000 0.00000 0.00000 - C 4.44045 0.79465 0.86773 0.00716 0.04174 -0.01179 -124.23410 -2334.42956 753.86295 -0.00156 0.00000 0.00000 0.00000 -16 -time= 862.000 (fs) Energy= -92.30974 (Hartree) Temperature= 1442.563 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04225 3.62096 3.55892 0.00597 -0.02283 0.01778 -2109.86803 610.02583 615.25426 -0.00993 0.00000 0.00000 0.00000 - C 0.89898 4.50700 4.40559 -0.03860 0.01537 0.03230 195.07992 -362.58485 -182.79038 -0.00233 0.00000 0.00000 0.00000 - C -0.01596 1.84692 1.77663 0.00041 -0.05243 0.01507 -56.45667 819.11950 -495.25968 0.00415 0.00000 0.00000 0.00000 - C 0.86015 2.72833 2.67554 -0.00790 -0.00681 -0.04824 -1103.30426 780.58961 -1757.38148 0.00516 0.00000 0.00000 0.00000 - C 1.73303 0.01933 1.75748 0.03148 0.00536 -0.03700 -974.82633 2163.66215 -1588.25715 0.00559 0.00000 0.00000 0.00000 - C 2.60842 0.90088 2.60173 0.05047 -0.00829 0.01959 1214.88089 -678.52869 -1336.59552 0.01668 0.00000 0.00000 0.00000 - C 1.72513 1.75371 3.42984 -0.00705 -0.00325 0.07868 -376.64676 959.38355 -353.32336 -0.01442 0.00000 0.00000 0.00000 - C 2.62368 2.61179 4.42840 -0.01491 0.01381 -0.00957 1140.51904 -151.29048 1225.42135 -0.00176 0.00000 0.00000 0.00000 - C 1.82107 1.83361 0.06065 0.03404 -0.03049 -0.01288 2375.77392 -651.84543 1608.49735 0.00225 0.00000 0.00000 0.00000 - C 2.73343 2.64135 0.99704 0.02252 0.00315 -0.06223 201.74504 -79.02303 369.51108 0.00901 0.00000 0.00000 0.00000 - C 1.79599 3.51111 1.70796 -0.00103 0.02147 0.09628 147.06582 -1089.35181 -662.05679 0.01041 0.00000 0.00000 0.00000 - C 2.66660 4.42427 2.69668 0.00150 0.03235 -0.03053 296.93460 -579.96791 294.32776 -0.00983 0.00000 0.00000 0.00000 - C 3.67684 1.72705 1.86610 -0.03053 0.01785 -0.02675 1015.45868 -211.37522 513.74337 -0.02104 0.00000 0.00000 0.00000 - C 4.54182 2.75657 2.73823 -0.04848 -0.06287 -0.00746 -885.45612 344.18520 1164.62726 -0.00889 0.00000 0.00000 0.00000 - C 3.53357 -0.05592 0.02442 -0.00510 0.01471 -0.00342 -986.00768 288.89519 -121.06764 0.01565 0.00000 0.00000 0.00000 - C 4.43950 0.77303 0.87479 0.00863 0.06334 -0.02279 -94.89207 -2161.89360 705.34958 -0.00070 0.00000 0.00000 0.00000 -16 -time= 863.000 (fs) Energy= -92.30499 (Hartree) Temperature= 1417.752 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06310 3.62611 3.56581 0.02283 -0.02904 0.00456 -2085.53871 515.51747 689.05780 -0.01302 0.00000 0.00000 0.00000 - C 0.89933 4.50401 4.40510 -0.03874 0.02767 0.02797 35.11156 -299.16610 -48.93410 0.00010 0.00000 0.00000 0.00000 - C -0.01651 1.85294 1.77230 0.00577 -0.06048 0.01939 -55.10882 602.24601 -432.65174 0.00324 0.00000 0.00000 0.00000 - C 0.84879 2.73585 2.65597 -0.00238 -0.01023 -0.02477 -1136.32919 752.30415 -1956.53693 0.00478 0.00000 0.00000 0.00000 - C 1.72458 0.04119 1.74007 0.03712 -0.02341 -0.01338 -845.05727 2185.71476 -1740.91725 0.00390 0.00000 0.00000 0.00000 - C 2.62265 0.89375 2.58918 0.02684 0.01363 0.03131 1423.18374 -712.93492 -1255.31223 0.01744 0.00000 0.00000 0.00000 - C 1.72107 1.76317 3.42956 0.00101 -0.01660 0.06837 -406.14590 945.83421 -27.71547 -0.01681 0.00000 0.00000 0.00000 - C 2.63446 2.61084 4.44026 -0.03693 0.02398 -0.02707 1078.49500 -94.30444 1186.16258 0.00245 0.00000 0.00000 0.00000 - C 1.84623 1.82583 0.07621 0.00979 -0.02636 -0.02643 2516.14718 -778.01586 1555.54641 0.00018 0.00000 0.00000 0.00000 - C 2.73637 2.64069 0.99816 0.02602 -0.00063 -0.05678 294.47650 -66.12005 112.50807 0.01077 0.00000 0.00000 0.00000 - C 1.79742 3.50111 1.70533 -0.00544 0.02479 0.09800 142.45403 -1000.68434 -263.66969 0.01235 0.00000 0.00000 0.00000 - C 2.66963 4.41981 2.69836 0.00089 0.03639 -0.03128 302.78544 -446.31258 168.41985 -0.01244 0.00000 0.00000 0.00000 - C 3.68573 1.72568 1.87014 -0.02860 0.01125 -0.02727 888.85211 -137.67504 403.44399 -0.01989 0.00000 0.00000 0.00000 - C 4.53096 2.75741 2.74957 -0.03044 -0.05531 -0.01781 -1086.26422 84.14163 1134.07014 -0.01142 0.00000 0.00000 0.00000 - C 3.52350 -0.05243 0.02307 0.00355 0.00258 0.00560 -1007.47748 349.59230 -134.89151 0.01791 0.00000 0.00000 0.00000 - C 4.43890 0.75403 0.88090 0.01029 0.08211 -0.03128 -59.58396 -1900.13717 611.42009 0.00047 0.00000 0.00000 0.00000 -16 -time= 864.000 (fs) Energy= -92.29482 (Hartree) Temperature= 1317.851 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08302 3.63007 3.57289 0.03852 -0.03325 -0.00816 -1991.56525 395.35366 708.15192 -0.01559 0.00000 0.00000 0.00000 - C 0.89808 4.50216 4.40577 -0.03696 0.03836 0.02181 -125.47660 -184.84775 66.95091 0.00311 0.00000 0.00000 0.00000 - C -0.01683 1.85646 1.76878 0.00994 -0.06592 0.02166 -31.66474 352.11098 -352.25126 0.00240 0.00000 0.00000 0.00000 - C 0.83732 2.74295 2.63538 0.00419 -0.01481 0.00087 -1146.58523 709.91287 -2058.71364 0.00439 0.00000 0.00000 0.00000 - C 1.71766 0.06208 1.72211 0.04278 -0.05072 0.01149 -692.00312 2088.83810 -1796.02326 0.00279 0.00000 0.00000 0.00000 - C 2.63799 0.88719 2.57792 0.00301 0.03325 0.04108 1533.74118 -656.67549 -1125.64757 0.01779 0.00000 0.00000 0.00000 - C 1.71704 1.77194 3.43211 0.00750 -0.02692 0.05656 -402.38023 877.10625 255.19041 -0.01943 0.00000 0.00000 0.00000 - C 2.64371 2.61089 4.45101 -0.05721 0.03267 -0.04302 925.41211 4.73732 1074.48153 0.00621 0.00000 0.00000 0.00000 - C 1.87179 1.81696 0.09067 -0.01510 -0.02188 -0.03940 2556.20699 -887.08162 1446.49494 -0.00200 0.00000 0.00000 0.00000 - C 2.74039 2.64000 0.99694 0.02776 -0.00334 -0.04769 401.64811 -68.80869 -122.02283 0.01176 0.00000 0.00000 0.00000 - C 1.79861 3.49212 1.70674 -0.00881 0.02784 0.09346 119.56328 -898.29284 141.72678 0.01340 0.00000 0.00000 0.00000 - C 2.67269 4.41685 2.69876 0.00011 0.03833 -0.02991 306.04741 -295.95797 39.30494 -0.01437 0.00000 0.00000 0.00000 - C 3.69343 1.72476 1.87305 -0.02606 0.00506 -0.02787 770.21574 -91.23148 290.91608 -0.01832 0.00000 0.00000 0.00000 - C 4.51884 2.75596 2.76017 -0.01330 -0.04680 -0.02747 -1212.53085 -144.61652 1060.64361 -0.01339 0.00000 0.00000 0.00000 - C 3.51356 -0.04883 0.02196 0.01232 -0.00886 0.01343 -993.18682 360.18897 -111.51221 0.01919 0.00000 0.00000 0.00000 - C 4.43873 0.73842 0.88573 0.01265 0.09713 -0.03719 -17.44198 -1560.73580 482.30965 0.00206 0.00000 0.00000 0.00000 -16 -time= 865.000 (fs) Energy= -92.28087 (Hartree) Temperature= 1155.325 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10134 3.63265 3.57964 0.05244 -0.03501 -0.02004 -1832.66718 257.84367 674.50411 -0.01702 0.00000 0.00000 0.00000 - C 0.89529 4.50190 4.40734 -0.03337 0.04600 0.01463 -278.64866 -26.26410 157.22051 0.00599 0.00000 0.00000 0.00000 - C -0.01674 1.85725 1.76615 0.01195 -0.06797 0.02128 9.09651 79.52641 -262.60346 0.00159 0.00000 0.00000 0.00000 - C 0.82602 2.74944 2.61483 0.01126 -0.02042 0.02731 -1129.60886 648.63760 -2055.01845 0.00446 0.00000 0.00000 0.00000 - C 1.71251 0.08087 1.70462 0.04772 -0.07433 0.03541 -515.46114 1879.08699 -1748.43610 0.00236 0.00000 0.00000 0.00000 - C 2.65345 0.88199 2.56836 -0.01953 0.04917 0.04856 1545.84170 -519.24604 -955.71877 0.01777 0.00000 0.00000 0.00000 - C 1.71333 1.77960 3.43701 0.01208 -0.03380 0.04444 -371.72677 765.78924 489.15170 -0.02224 0.00000 0.00000 0.00000 - C 2.65060 2.61229 4.45998 -0.07411 0.03860 -0.05588 688.51929 139.79227 896.69582 0.00943 0.00000 0.00000 0.00000 - C 1.89672 1.80719 0.10351 -0.03908 -0.01701 -0.05124 2493.41926 -977.58983 1283.66615 -0.00361 0.00000 0.00000 0.00000 - C 2.74555 2.63917 0.99375 0.02763 -0.00505 -0.03563 516.08584 -82.65937 -319.09156 0.01221 0.00000 0.00000 0.00000 - C 1.79944 3.48429 1.71203 -0.01070 0.03086 0.08306 82.80023 -783.21953 528.21682 0.01305 0.00000 0.00000 0.00000 - C 2.67575 4.41547 2.69791 -0.00067 0.03787 -0.02666 306.15988 -137.52317 -84.28680 -0.01549 0.00000 0.00000 0.00000 - C 3.70005 1.72406 1.87481 -0.02328 -0.00010 -0.02856 662.11346 -70.34741 175.79521 -0.01684 0.00000 0.00000 0.00000 - C 4.50616 2.75258 2.76964 0.00233 -0.03827 -0.03559 -1267.85131 -338.14430 947.17554 -0.01519 0.00000 0.00000 0.00000 - C 3.50414 -0.04559 0.02140 0.02054 -0.01836 0.01918 -942.59326 323.51065 -55.89624 0.01958 0.00000 0.00000 0.00000 - C 4.43907 0.72683 0.88901 0.01578 0.10771 -0.04036 34.52101 -1159.19310 328.62552 0.00395 0.00000 0.00000 0.00000 -16 -time= 866.000 (fs) Energy= -92.26580 (Hartree) Temperature= 959.577 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11750 3.63378 3.58556 0.06427 -0.03416 -0.03068 -1616.11771 113.10983 591.67792 -0.01729 0.00000 0.00000 0.00000 - C 0.89112 4.50354 4.40952 -0.02795 0.04908 0.00744 -416.88527 163.95241 217.72774 0.00815 0.00000 0.00000 0.00000 - C -0.01616 1.85524 1.76441 0.01106 -0.06589 0.01815 58.23213 -201.45755 -174.59761 0.00087 0.00000 0.00000 0.00000 - C 0.81519 2.75508 2.59541 0.01803 -0.02678 0.05300 -1083.31290 564.23867 -1942.06246 0.00499 0.00000 0.00000 0.00000 - C 1.70933 0.09659 1.68860 0.05079 -0.09230 0.05651 -318.40077 1571.81056 -1602.01118 0.00290 0.00000 0.00000 0.00000 - C 2.66810 0.87883 2.56081 -0.03968 0.06027 0.05384 1464.81815 -315.94286 -754.91848 0.01754 0.00000 0.00000 0.00000 - C 1.71011 1.78586 3.44374 0.01480 -0.03733 0.03272 -322.05688 626.08955 672.92021 -0.02492 0.00000 0.00000 0.00000 - C 2.65442 2.61528 4.46663 -0.08613 0.04093 -0.06435 381.86762 299.42468 665.67694 0.01192 0.00000 0.00000 0.00000 - C 1.92004 1.79671 0.11423 -0.06069 -0.01116 -0.06136 2331.60183 -1047.87317 1071.82225 -0.00406 0.00000 0.00000 0.00000 - C 2.75185 2.63814 0.98909 0.02543 -0.00605 -0.02161 630.07100 -103.49432 -466.36612 0.01193 0.00000 0.00000 0.00000 - C 1.79983 3.47774 1.72074 -0.01087 0.03394 0.06772 38.31084 -655.60282 871.64184 0.01135 0.00000 0.00000 0.00000 - C 2.67878 4.41566 2.69597 -0.00125 0.03469 -0.02167 303.14575 19.06255 -194.47042 -0.01575 0.00000 0.00000 0.00000 - C 3.70570 1.72335 1.87538 -0.02053 -0.00366 -0.02926 565.60427 -70.75061 57.71980 -0.01528 0.00000 0.00000 0.00000 - C 4.49357 2.74762 2.77764 0.01618 -0.03034 -0.04172 -1258.46215 -496.34055 800.03345 -0.01727 0.00000 0.00000 0.00000 - C 3.49556 -0.04311 0.02163 0.02777 -0.02506 0.02218 -857.92423 247.61150 23.42382 0.01929 0.00000 0.00000 0.00000 - C 4.44007 0.71969 0.89063 0.01962 0.11330 -0.04079 99.50831 -713.83785 161.78229 0.00562 0.00000 0.00000 0.00000 -16 -time= 867.000 (fs) Energy= -92.25238 (Hartree) Temperature= 767.716 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13101 3.63350 3.59020 0.07379 -0.03083 -0.03983 -1350.61829 -28.01168 464.81797 -0.01657 0.00000 0.00000 0.00000 - C 0.88580 4.50721 4.41200 -0.02055 0.04664 0.00120 -532.67053 367.01405 248.43999 0.00940 0.00000 0.00000 0.00000 - C -0.01512 1.85050 1.76341 0.00699 -0.05927 0.01258 103.73640 -473.75441 -99.58425 0.00001 0.00000 0.00000 0.00000 - C 0.80510 2.75962 2.57818 0.02374 -0.03343 0.07636 -1008.97227 453.63289 -1722.95780 0.00577 0.00000 0.00000 0.00000 - C 1.70824 0.10849 1.67492 0.05100 -0.10348 0.07327 -108.61911 1190.32217 -1368.41471 0.00413 0.00000 0.00000 0.00000 - C 2.68110 0.87817 2.55549 -0.05646 0.06613 0.05722 1300.53346 -66.62120 -532.32450 0.01730 0.00000 0.00000 0.00000 - C 1.70749 1.79058 3.45182 0.01601 -0.03777 0.02188 -261.08569 471.89982 808.15533 -0.02694 0.00000 0.00000 0.00000 - C 2.65467 2.61997 4.47063 -0.09247 0.03921 -0.06772 25.53043 468.79950 399.57059 0.01357 0.00000 0.00000 0.00000 - C 1.94084 1.78577 0.12241 -0.07926 -0.00375 -0.06927 2080.44453 -1093.88676 818.10669 -0.00350 0.00000 0.00000 0.00000 - C 2.75920 2.63685 0.98353 0.02119 -0.00671 -0.00693 734.98676 -128.35597 -555.74902 0.01089 0.00000 0.00000 0.00000 - C 1.79976 3.47258 1.73226 -0.00936 0.03715 0.04889 -6.83374 -515.13921 1151.59498 0.00888 0.00000 0.00000 0.00000 - C 2.68176 4.41729 2.69313 -0.00153 0.02880 -0.01530 297.75576 162.62025 -284.10650 -0.01496 0.00000 0.00000 0.00000 - C 3.71051 1.72250 1.87475 -0.01801 -0.00533 -0.02988 480.50351 -85.74755 -63.27129 -0.01355 0.00000 0.00000 0.00000 - C 4.48166 2.74140 2.78392 0.02827 -0.02333 -0.04579 -1191.80011 -621.64433 627.51669 -0.01955 0.00000 0.00000 0.00000 - C 3.48813 -0.04167 0.02278 0.03361 -0.02823 0.02214 -743.30472 144.14402 115.09146 0.01858 0.00000 0.00000 0.00000 - C 4.44187 0.71724 0.89056 0.02360 0.11360 -0.03862 180.41361 -245.27158 -6.88562 0.00655 0.00000 0.00000 0.00000 -16 -time= 868.000 (fs) Energy= -92.24284 (Hartree) Temperature= 613.706 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14147 3.63194 3.59320 0.08091 -0.02540 -0.04727 -1045.67298 -155.31422 300.10403 -0.01501 0.00000 0.00000 0.00000 - C 0.87962 4.51281 4.41454 -0.01113 0.03824 -0.00354 -617.76366 560.00145 253.35258 0.00984 0.00000 0.00000 0.00000 - C -0.01379 1.84332 1.76294 0.00011 -0.04817 0.00550 132.49792 -718.66047 -47.60682 -0.00101 0.00000 0.00000 0.00000 - C 0.79599 2.76277 2.56411 0.02791 -0.03980 0.09600 -910.94622 315.56696 -1407.31041 0.00650 0.00000 0.00000 0.00000 - C 1.70926 0.11612 1.66427 0.04744 -0.10736 0.08504 102.11097 762.61834 -1065.54600 0.00564 0.00000 0.00000 0.00000 - C 2.69177 0.88024 2.55253 -0.06929 0.06677 0.05896 1066.96005 206.96870 -295.81075 0.01712 0.00000 0.00000 0.00000 - C 1.70554 1.79374 3.46080 0.01602 -0.03563 0.01195 -195.05750 315.89131 898.55421 -0.02774 0.00000 0.00000 0.00000 - C 2.65110 2.62628 4.47182 -0.09272 0.03374 -0.06599 -356.92717 631.05862 119.54340 0.01419 0.00000 0.00000 0.00000 - C 1.95837 1.77468 0.12773 -0.09415 0.00530 -0.07438 1752.58714 -1109.23096 531.65385 -0.00257 0.00000 0.00000 0.00000 - C 2.76742 2.63530 0.97769 0.01517 -0.00741 0.00694 822.43183 -155.92547 -584.46611 0.00936 0.00000 0.00000 0.00000 - C 1.79930 3.46897 1.74579 -0.00636 0.04041 0.02810 -45.66689 -361.38030 1353.68984 0.00618 0.00000 0.00000 0.00000 - C 2.68467 4.42011 2.68965 -0.00154 0.02036 -0.00800 291.27502 281.83222 -347.40887 -0.01325 0.00000 0.00000 0.00000 - C 3.71457 1.72142 1.87288 -0.01598 -0.00495 -0.03027 405.90010 -107.63178 -186.86397 -0.01172 0.00000 0.00000 0.00000 - C 4.47091 2.73422 2.78830 0.03885 -0.01746 -0.04799 -1075.07725 -717.94804 438.14837 -0.02181 0.00000 0.00000 0.00000 - C 3.48208 -0.04140 0.02485 0.03807 -0.02770 0.01911 -604.50536 27.56535 206.59518 0.01778 0.00000 0.00000 0.00000 - C 4.44465 0.71949 0.88889 0.02711 0.10880 -0.03407 277.85400 224.58829 -166.62853 0.00649 0.00000 0.00000 0.00000 -16 -time= 869.000 (fs) Energy= -92.23838 (Hartree) Temperature= 520.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14858 3.62934 3.59425 0.08572 -0.01859 -0.05266 -711.25845 -260.24693 104.64877 -0.01278 0.00000 0.00000 0.00000 - C 0.87298 4.51999 4.41692 0.00003 0.02448 -0.00679 -663.87716 718.19213 238.69324 0.00980 0.00000 0.00000 0.00000 - C -0.01246 1.83414 1.76269 -0.00872 -0.03332 -0.00182 132.83705 -917.76759 -24.88752 -0.00191 0.00000 0.00000 0.00000 - C 0.78803 2.76428 2.55401 0.03035 -0.04528 0.11086 -795.65182 151.08935 -1010.42610 0.00656 0.00000 0.00000 0.00000 - C 1.71224 0.11930 1.65713 0.03981 -0.10418 0.09173 298.14006 318.79242 -713.98218 0.00689 0.00000 0.00000 0.00000 - C 2.69957 0.88507 2.55201 -0.07780 0.06248 0.05913 780.37103 483.10152 -52.04354 0.01690 0.00000 0.00000 0.00000 - C 1.70425 1.79543 3.47028 0.01516 -0.03134 0.00288 -128.91567 168.63758 947.95908 -0.02698 0.00000 0.00000 0.00000 - C 2.64370 2.63399 4.47029 -0.08728 0.02518 -0.05987 -740.40857 770.61468 -153.30167 0.01382 0.00000 0.00000 0.00000 - C 1.97200 1.76381 0.12997 -0.10499 0.01580 -0.07615 1363.22821 -1087.26381 224.08836 -0.00162 0.00000 0.00000 0.00000 - C 2.77627 2.63343 0.97213 0.00771 -0.00830 0.01863 885.02940 -186.50888 -555.79111 0.00746 0.00000 0.00000 0.00000 - C 1.79858 3.46703 1.76049 -0.00234 0.04334 0.00710 -72.06694 -194.23232 1469.84063 0.00381 0.00000 0.00000 0.00000 - C 2.68752 4.42377 2.68585 -0.00129 0.00987 -0.00035 284.80073 366.08693 -380.52434 -0.01089 0.00000 0.00000 0.00000 - C 3.71797 1.72014 1.86976 -0.01468 -0.00257 -0.03019 339.74379 -128.03503 -312.03389 -0.00978 0.00000 0.00000 0.00000 - C 4.46176 2.72632 2.79070 0.04814 -0.01280 -0.04864 -914.56596 -790.06139 239.71086 -0.02357 0.00000 0.00000 0.00000 - C 3.47761 -0.04227 0.02770 0.04106 -0.02370 0.01354 -447.22968 -86.88258 285.57572 0.01686 0.00000 0.00000 0.00000 - C 4.44855 0.72623 0.88582 0.02935 0.09912 -0.02737 389.82398 674.48391 -307.52631 0.00543 0.00000 0.00000 0.00000 -16 -time= 870.000 (fs) Energy= -92.23918 (Hartree) Temperature= 496.853 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15215 3.62597 3.59312 0.08818 -0.01138 -0.05555 -356.90109 -337.16620 -113.07802 -0.01018 0.00000 0.00000 0.00000 - C 0.86634 4.52819 4.41903 0.01219 0.00667 -0.00891 -663.81324 819.34911 210.61441 0.00952 0.00000 0.00000 0.00000 - C -0.01150 1.82358 1.76236 -0.01841 -0.01598 -0.00817 96.70422 -1055.58857 -32.42066 -0.00255 0.00000 0.00000 0.00000 - C 0.78133 2.76392 2.54849 0.03132 -0.04926 0.12010 -670.23928 -36.17112 -552.08451 0.00561 0.00000 0.00000 0.00000 - C 1.71687 0.11818 1.65378 0.02858 -0.09475 0.09405 462.68448 -111.99962 -334.70939 0.00767 0.00000 0.00000 0.00000 - C 2.70416 0.89248 2.55394 -0.08183 0.05385 0.05770 458.62786 741.38747 192.44228 0.01639 0.00000 0.00000 0.00000 - C 1.70359 1.79582 3.47988 0.01351 -0.02520 -0.00549 -66.28592 39.01690 959.85285 -0.02467 0.00000 0.00000 0.00000 - C 2.63269 2.64274 4.46628 -0.07665 0.01454 -0.05055 -1101.32652 874.66667 -400.85611 0.01261 0.00000 0.00000 0.00000 - C 1.98129 1.75359 0.12906 -0.11177 0.02734 -0.07451 929.09297 -1021.99270 -90.77903 -0.00093 0.00000 0.00000 0.00000 - C 2.78544 2.63122 0.96734 -0.00058 -0.00920 0.02705 916.84699 -220.87621 -478.77203 0.00543 0.00000 0.00000 0.00000 - C 1.79776 3.46688 1.77548 0.00209 0.04559 -0.01241 -81.79430 -15.08098 1499.18418 0.00190 0.00000 0.00000 0.00000 - C 2.69031 4.42784 2.68203 -0.00098 -0.00202 0.00708 279.40668 406.85037 -381.97463 -0.00804 0.00000 0.00000 0.00000 - C 3.72076 1.71875 1.86539 -0.01429 0.00155 -0.02944 278.98550 -138.71038 -436.86458 -0.00773 0.00000 0.00000 0.00000 - C 4.45460 2.71789 2.79108 0.05622 -0.00934 -0.04798 -715.58616 -843.02930 38.61851 -0.02444 0.00000 0.00000 0.00000 - C 3.47483 -0.04412 0.03112 0.04283 -0.01679 0.00614 -277.51651 -184.89952 341.53785 0.01567 0.00000 0.00000 0.00000 - C 4.45366 0.73707 0.88161 0.02979 0.08522 -0.01896 511.11432 1084.24407 -420.71111 0.00376 0.00000 0.00000 0.00000 -16 -time= 871.000 (fs) Energy= -92.24462 (Hartree) Temperature= 539.398 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.15207 3.62213 3.58969 0.08821 -0.00450 -0.05546 7.64719 -384.44074 -342.78338 -0.00753 0.00000 0.00000 0.00000 - C 0.86021 4.53665 4.42077 0.02425 -0.01334 -0.01044 -613.45925 846.71847 173.75630 0.00913 0.00000 0.00000 0.00000 - C -0.01129 1.81236 1.76170 -0.02777 0.00236 -0.01246 20.54712 -1121.88529 -66.25593 -0.00285 0.00000 0.00000 0.00000 - C 0.77592 2.76152 2.54793 0.03131 -0.05138 0.12308 -540.80912 -240.06127 -55.58038 0.00378 0.00000 0.00000 0.00000 - C 1.72268 0.11314 1.65432 0.01470 -0.08027 0.09294 580.79991 -503.97467 54.11527 0.00798 0.00000 0.00000 0.00000 - C 2.70536 0.90212 2.55824 -0.08123 0.04165 0.05440 120.26328 963.81045 430.95942 0.01523 0.00000 0.00000 0.00000 - C 1.70349 1.79516 3.48925 0.01111 -0.01763 -0.01335 -10.48974 -65.40001 937.11291 -0.02108 0.00000 0.00000 0.00000 - C 2.61850 2.65208 4.46018 -0.06161 0.00283 -0.03925 -1418.28855 934.56405 -609.88246 0.01076 0.00000 0.00000 0.00000 - C 1.98596 1.74449 0.12507 -0.11457 0.03914 -0.06983 466.93673 -909.16085 -398.87540 -0.00084 0.00000 0.00000 0.00000 - C 2.79459 2.62863 0.96367 -0.00935 -0.00958 0.03151 914.38869 -259.11700 -366.96039 0.00347 0.00000 0.00000 0.00000 - C 1.79703 3.46861 1.78996 0.00632 0.04655 -0.02889 -73.19969 173.19621 1447.82858 0.00040 0.00000 0.00000 0.00000 - C 2.69306 4.43182 2.67850 -0.00071 -0.01425 0.01363 275.28343 398.28149 -352.73554 -0.00481 0.00000 0.00000 0.00000 - C 3.72295 1.71743 1.85981 -0.01498 0.00696 -0.02772 219.85753 -132.52282 -558.63734 -0.00561 0.00000 0.00000 0.00000 - C 4.44977 2.70907 2.78949 0.06291 -0.00706 -0.04629 -483.21558 -881.86551 -159.81174 -0.02411 0.00000 0.00000 0.00000 - C 3.47383 -0.04666 0.03479 0.04359 -0.00795 -0.00219 -100.47762 -254.52935 366.88783 0.01413 0.00000 0.00000 0.00000 - C 4.46000 0.75144 0.87662 0.02799 0.06781 -0.00924 634.21566 1436.38683 -499.13774 0.00197 0.00000 0.00000 0.00000 -16 -time= 872.000 (fs) Energy= -92.25361 (Hartree) Temperature= 636.296 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14835 3.61809 3.58397 0.08566 0.00135 -0.05172 372.29236 -403.38194 -572.20895 -0.00496 0.00000 0.00000 0.00000 - C 0.85508 4.54456 4.42207 0.03493 -0.03346 -0.01180 -513.22050 791.21679 130.46103 0.00869 0.00000 0.00000 0.00000 - C -0.01224 1.80124 1.76052 -0.03592 0.01997 -0.01434 -94.31049 -1112.46055 -117.89463 -0.00296 0.00000 0.00000 0.00000 - C 0.77181 2.75699 2.55246 0.03095 -0.05129 0.11950 -411.40590 -452.85006 453.20512 0.00147 0.00000 0.00000 0.00000 - C 1.72909 0.10478 1.65870 -0.00056 -0.06224 0.08940 641.54699 -836.22305 438.27895 0.00798 0.00000 0.00000 0.00000 - C 2.70321 0.91348 2.56480 -0.07603 0.02670 0.04905 -215.62562 1135.67901 655.77706 0.01319 0.00000 0.00000 0.00000 - C 1.70384 1.79378 3.49807 0.00798 -0.00888 -0.02064 35.38814 -138.64739 881.78997 -0.01668 0.00000 0.00000 0.00000 - C 2.60177 2.66154 4.45246 -0.04298 -0.00895 -0.02713 -1673.07720 945.92917 -772.25705 0.00849 0.00000 0.00000 0.00000 - C 1.98589 1.73702 0.11819 -0.11349 0.05016 -0.06260 -6.81022 -747.68390 -687.69722 -0.00140 0.00000 0.00000 0.00000 - C 2.80334 2.62564 0.96130 -0.01808 -0.00882 0.03173 875.69504 -299.06741 -236.78727 0.00157 0.00000 0.00000 0.00000 - C 1.79656 3.47226 1.80325 0.00980 0.04573 -0.04135 -47.12563 365.30166 1328.28603 -0.00075 0.00000 0.00000 0.00000 - C 2.69579 4.43521 2.67554 -0.00065 -0.02577 0.01877 272.30840 339.00806 -296.48328 -0.00137 0.00000 0.00000 0.00000 - C 3.72453 1.71639 1.85307 -0.01683 0.01309 -0.02479 157.89883 -104.07877 -673.37508 -0.00352 0.00000 0.00000 0.00000 - C 4.44754 2.69996 2.78597 0.06799 -0.00574 -0.04360 -223.14779 -911.38602 -351.32916 -0.02239 0.00000 0.00000 0.00000 - C 3.47463 -0.04954 0.03837 0.04343 0.00175 -0.01058 79.70841 -287.76466 357.70372 0.01219 0.00000 0.00000 0.00000 - C 4.46750 0.76860 0.87125 0.02393 0.04781 0.00115 749.88517 1716.40906 -537.46924 0.00047 0.00000 0.00000 0.00000 -16 -time= 873.000 (fs) Energy= -92.26486 (Hartree) Temperature= 771.589 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.14108 3.61411 3.57611 0.08037 0.00593 -0.04397 726.41994 -398.18775 -786.30914 -0.00250 0.00000 0.00000 0.00000 - C 0.85139 4.55109 4.42289 0.04305 -0.05171 -0.01298 -368.82194 652.50882 81.40294 0.00832 0.00000 0.00000 0.00000 - C -0.01466 1.79094 1.75875 -0.04214 0.03528 -0.01392 -242.86238 -1030.27121 -177.46680 -0.00305 0.00000 0.00000 0.00000 - C 0.76898 2.75034 2.56193 0.03075 -0.04870 0.10922 -283.48071 -665.25943 947.00267 -0.00079 0.00000 0.00000 0.00000 - C 1.73548 0.09384 1.66678 -0.01579 -0.04222 0.08404 639.18318 -1093.93329 807.63984 0.00767 0.00000 0.00000 0.00000 - C 2.69791 0.92593 2.57339 -0.06639 0.01000 0.04151 -530.00746 1245.72018 858.29881 0.01026 0.00000 0.00000 0.00000 - C 1.70452 1.79202 3.50603 0.00415 0.00057 -0.02703 68.37087 -175.73724 796.17286 -0.01208 0.00000 0.00000 0.00000 - C 2.58327 2.67063 4.44361 -0.02179 -0.01966 -0.01524 -1850.80518 908.56126 -884.68147 0.00595 0.00000 0.00000 0.00000 - C 1.98113 1.73161 0.10873 -0.10865 0.05914 -0.05346 -476.07086 -540.66350 -946.79275 -0.00250 0.00000 0.00000 0.00000 - C 2.81135 2.62228 0.96024 -0.02647 -0.00628 0.02786 800.89648 -335.88330 -105.85492 -0.00038 0.00000 0.00000 0.00000 - C 1.79649 3.47780 1.81482 0.01228 0.04264 -0.04944 -6.64823 553.98707 1157.03680 -0.00160 0.00000 0.00000 0.00000 - C 2.69848 4.43753 2.67335 -0.00094 -0.03529 0.02214 269.59662 232.11340 -219.14357 0.00210 0.00000 0.00000 0.00000 - C 3.72542 1.71588 1.84531 -0.01974 0.01928 -0.02062 88.26685 -50.30417 -776.15182 -0.00151 0.00000 0.00000 0.00000 - C 4.44812 2.69060 2.78065 0.07096 -0.00499 -0.04010 57.92778 -935.47924 -531.88588 -0.01940 0.00000 0.00000 0.00000 - C 3.47722 -0.05235 0.04150 0.04239 0.01108 -0.01820 259.23915 -280.88538 313.70115 0.00994 0.00000 0.00000 0.00000 - C 4.47599 0.78774 0.86592 0.01790 0.02624 0.01158 848.79588 1913.71376 -532.96873 -0.00044 0.00000 0.00000 0.00000 -16 -time= 874.000 (fs) Energy= -92.27705 (Hartree) Temperature= 927.941 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.13050 3.61037 3.56642 0.07228 0.00911 -0.03210 1058.71684 -373.98702 -968.45340 -0.00023 0.00000 0.00000 0.00000 - C 0.84948 4.55547 4.42316 0.04761 -0.06633 -0.01380 -190.80982 438.37899 27.36869 0.00796 0.00000 0.00000 0.00000 - C -0.01883 1.78209 1.75639 -0.04577 0.04696 -0.01181 -417.06289 -884.72404 -235.38163 -0.00315 0.00000 0.00000 0.00000 - C 0.76741 2.74167 2.57591 0.03097 -0.04368 0.09244 -156.33276 -866.95008 1398.22733 -0.00238 0.00000 0.00000 0.00000 - C 1.74122 0.08115 1.67833 -0.02965 -0.02181 0.07705 573.92282 -1268.83429 1154.75466 0.00714 0.00000 0.00000 0.00000 - C 2.68986 0.93880 2.58368 -0.05279 -0.00750 0.03205 -804.50140 1286.72954 1029.58312 0.00665 0.00000 0.00000 0.00000 - C 1.70538 1.79028 3.51287 -0.00014 0.01010 -0.03203 85.55539 -173.73207 684.04242 -0.00815 0.00000 0.00000 0.00000 - C 2.56386 2.67890 4.43413 0.00070 -0.02836 -0.00410 -1940.86543 826.94561 -948.05230 0.00332 0.00000 0.00000 0.00000 - C 1.97188 1.72865 0.09704 -0.09987 0.06481 -0.04300 -925.26847 -296.50253 -1168.19659 -0.00380 0.00000 0.00000 0.00000 - C 2.81827 2.61866 0.96033 -0.03434 -0.00151 0.02037 691.48636 -362.16715 8.96726 -0.00243 0.00000 0.00000 0.00000 - C 1.79693 3.48510 1.82434 0.01373 0.03706 -0.05310 44.13745 729.95074 952.26803 -0.00238 0.00000 0.00000 0.00000 - C 2.70114 4.43839 2.67207 -0.00167 -0.04172 0.02357 265.73973 85.85700 -127.98133 0.00550 0.00000 0.00000 0.00000 - C 3.72548 1.71617 1.83669 -0.02342 0.02485 -0.01513 6.65286 29.05483 -861.75231 0.00031 0.00000 0.00000 0.00000 - C 4.45163 2.68104 2.77367 0.07124 -0.00440 -0.03581 351.33201 -956.45283 -698.05515 -0.01545 0.00000 0.00000 0.00000 - C 3.48156 -0.05470 0.04388 0.04065 0.01898 -0.02433 434.50106 -235.43282 238.10837 0.00736 0.00000 0.00000 0.00000 - C 4.48522 0.80796 0.86106 0.01044 0.00437 0.02123 922.79623 2021.86612 -485.44717 -0.00027 0.00000 0.00000 0.00000 -16 -time= 875.000 (fs) Energy= -92.28883 (Hartree) Temperature= 1087.813 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11692 3.60700 3.55541 0.06170 0.01127 -0.01649 1357.56102 -336.54810 -1101.57423 0.00196 0.00000 0.00000 0.00000 - C 0.84954 4.55711 4.42286 0.04790 -0.07604 -0.01377 6.02495 163.90888 -30.08508 0.00730 0.00000 0.00000 0.00000 - C -0.02490 1.77518 1.75355 -0.04638 0.05404 -0.00865 -606.27969 -690.81390 -284.57954 -0.00333 0.00000 0.00000 0.00000 - C 0.76713 2.73119 2.59371 0.03160 -0.03654 0.06992 -28.26717 -1047.78826 1780.01664 -0.00294 0.00000 0.00000 0.00000 - C 1.74574 0.06756 1.69306 -0.04083 -0.00252 0.06807 451.34201 -1359.24539 1472.92757 0.00687 0.00000 0.00000 0.00000 - C 2.67963 0.95136 2.59530 -0.03613 -0.02472 0.02123 -1022.74806 1255.47350 1161.72622 0.00259 0.00000 0.00000 0.00000 - C 1.70623 1.78896 3.51838 -0.00470 0.01898 -0.03514 84.98297 -132.22118 551.23372 -0.00522 0.00000 0.00000 0.00000 - C 2.54448 2.68599 4.42448 0.02314 -0.03412 0.00604 -1937.95297 709.45312 -965.39934 0.00045 0.00000 0.00000 0.00000 - C 1.95850 1.72836 0.08358 -0.08719 0.06612 -0.03168 -1338.18442 -28.79174 -1346.36601 -0.00472 0.00000 0.00000 0.00000 - C 2.82376 2.61497 0.96126 -0.04166 0.00558 0.01007 549.51938 -368.64993 92.80326 -0.00469 0.00000 0.00000 0.00000 - C 1.79794 3.49393 1.83166 0.01434 0.02898 -0.05286 100.90887 882.93425 732.33737 -0.00313 0.00000 0.00000 0.00000 - C 2.70373 4.43752 2.67176 -0.00304 -0.04409 0.02305 258.85339 -86.88312 -30.90001 0.00869 0.00000 0.00000 0.00000 - C 3.72458 1.71749 1.82745 -0.02729 0.02908 -0.00870 -90.16358 131.53790 -924.70270 0.00179 0.00000 0.00000 0.00000 - C 4.45809 2.67129 2.76521 0.06809 -0.00344 -0.03078 645.89646 -974.87116 -846.50702 -0.01115 0.00000 0.00000 0.00000 - C 3.48759 -0.05627 0.04526 0.03824 0.02469 -0.02861 602.55965 -157.19342 137.11693 0.00452 0.00000 0.00000 0.00000 - C 4.49488 0.82835 0.85708 0.00202 -0.01657 0.02952 965.94719 2039.69854 -398.04778 0.00100 0.00000 0.00000 0.00000 -16 -time= 876.000 (fs) Energy= -92.29890 (Hartree) Temperature= 1233.746 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10080 3.60410 3.54371 0.04898 0.01257 0.00202 1612.70122 -290.13107 -1170.06126 0.00413 0.00000 0.00000 0.00000 - C 0.85158 4.55561 4.42199 0.04378 -0.07999 -0.01251 204.11988 -150.64347 -87.34355 0.00630 0.00000 0.00000 0.00000 - C -0.03288 1.77051 1.75034 -0.04375 0.05598 -0.00530 -797.98598 -467.57870 -320.65935 -0.00376 0.00000 0.00000 0.00000 - C 0.76815 2.71920 2.61440 0.03229 -0.02766 0.04293 102.41368 -1199.03849 2068.80178 -0.00245 0.00000 0.00000 0.00000 - C 1.74856 0.05386 1.71060 -0.04811 0.01431 0.05666 282.58571 -1369.85635 1754.04899 0.00714 0.00000 0.00000 0.00000 - C 2.66791 0.96289 2.60779 -0.01764 -0.04047 0.00977 -1172.06856 1153.10261 1249.19678 -0.00179 0.00000 0.00000 0.00000 - C 1.70689 1.78842 3.52244 -0.00901 0.02634 -0.03577 65.60705 -53.92133 405.64321 -0.00289 0.00000 0.00000 0.00000 - C 2.52606 2.69167 4.41507 0.04421 -0.03640 0.01544 -1842.22368 568.20248 -940.75488 -0.00291 0.00000 0.00000 0.00000 - C 1.94151 1.73080 0.06880 -0.07058 0.06232 -0.01993 -1698.62857 244.38656 -1477.67490 -0.00467 0.00000 0.00000 0.00000 - C 2.82754 2.61152 0.96260 -0.04834 0.01471 -0.00205 377.31692 -345.77229 134.13146 -0.00717 0.00000 0.00000 0.00000 - C 1.79955 3.50396 1.83680 0.01446 0.01867 -0.04946 160.26375 1002.55662 513.47990 -0.00374 0.00000 0.00000 0.00000 - C 2.70619 4.43483 2.67240 -0.00516 -0.04196 0.02068 246.31859 -269.35894 64.09303 0.01157 0.00000 0.00000 0.00000 - C 3.72255 1.72001 1.81784 -0.03066 0.03145 -0.00170 -202.93299 251.60280 -961.00059 0.00296 0.00000 0.00000 0.00000 - C 4.46737 2.66140 2.75547 0.06075 -0.00166 -0.02514 927.47316 -989.27251 -974.08631 -0.00719 0.00000 0.00000 0.00000 - C 3.49520 -0.05683 0.04544 0.03524 0.02774 -0.03088 760.71207 -55.28671 18.50735 0.00174 0.00000 0.00000 0.00000 - C 4.50462 0.84806 0.85432 -0.00682 -0.03543 0.03594 974.32776 1971.00879 -276.32167 0.00273 0.00000 0.00000 0.00000 -16 -time= 877.000 (fs) Energy= -92.30600 (Hartree) Temperature= 1348.760 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08264 3.60172 3.53209 0.03457 0.01311 0.02209 1815.30638 -238.27363 -1161.88682 0.00634 0.00000 0.00000 0.00000 - C 0.85543 4.55079 4.42059 0.03563 -0.07803 -0.00995 385.23095 -481.50323 -139.26222 0.00515 0.00000 0.00000 0.00000 - C -0.04266 1.76814 1.74691 -0.03791 0.05280 -0.00221 -978.79197 -236.26956 -342.76868 -0.00475 0.00000 0.00000 0.00000 - C 0.77051 2.70607 2.63686 0.03258 -0.01736 0.01285 236.01706 -1313.51716 2246.11101 -0.00120 0.00000 0.00000 0.00000 - C 1.74940 0.04075 1.73048 -0.05058 0.02778 0.04241 83.76629 -1310.83726 1988.13798 0.00784 0.00000 0.00000 0.00000 - C 2.65546 0.97274 2.62068 0.00135 -0.05379 -0.00158 -1244.93189 985.62997 1289.39880 -0.00615 0.00000 0.00000 0.00000 - C 1.70717 1.78897 3.52502 -0.01263 0.03125 -0.03354 28.46100 54.84824 257.56917 -0.00071 0.00000 0.00000 0.00000 - C 2.50946 2.69585 4.40630 0.06296 -0.03497 0.02458 -1659.34393 417.55726 -877.08730 -0.00644 0.00000 0.00000 0.00000 - C 1.92161 1.73582 0.05320 -0.05046 0.05333 -0.00782 -1990.34367 501.90756 -1560.26893 -0.00348 0.00000 0.00000 0.00000 - C 2.82931 2.60866 0.96386 -0.05421 0.02531 -0.01475 177.54490 -285.08388 125.49106 -0.00948 0.00000 0.00000 0.00000 - C 1.80175 3.51475 1.83988 0.01432 0.00670 -0.04380 220.14809 1079.61887 308.78688 -0.00418 0.00000 0.00000 0.00000 - C 2.70844 4.43040 2.67389 -0.00803 -0.03521 0.01655 225.07961 -442.99111 149.43025 0.01411 0.00000 0.00000 0.00000 - C 3.71926 1.72382 1.80815 -0.03298 0.03154 0.00530 -329.59504 381.49200 -968.19601 0.00365 0.00000 0.00000 0.00000 - C 4.47915 2.65143 2.74469 0.04860 0.00141 -0.01904 1178.71582 -996.24650 -1078.20006 -0.00398 0.00000 0.00000 0.00000 - C 3.50426 -0.05623 0.04435 0.03176 0.02804 -0.03103 906.50818 59.29364 -109.35234 -0.00104 0.00000 0.00000 0.00000 - C 4.51408 0.86631 0.85304 -0.01554 -0.05121 0.04015 946.22822 1824.37478 -127.90278 0.00432 0.00000 0.00000 0.00000 -16 -time= 878.000 (fs) Energy= -92.30906 (Hartree) Temperature= 1417.187 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06306 3.59988 3.52138 0.01924 0.01276 0.04195 1958.38113 -184.23850 -1070.59973 0.00872 0.00000 0.00000 0.00000 - C 0.86076 4.54275 4.41879 0.02433 -0.07048 -0.00616 532.69492 -804.31816 -180.46153 0.00415 0.00000 0.00000 0.00000 - C -0.05402 1.76796 1.74339 -0.02928 0.04515 0.00041 -1135.40093 -18.15775 -351.97586 -0.00668 0.00000 0.00000 0.00000 - C 0.77422 2.69221 2.65985 0.03158 -0.00596 -0.01853 370.85475 -1385.47028 2299.17739 0.00054 0.00000 0.00000 0.00000 - C 1.74815 0.02879 1.75211 -0.04793 0.03734 0.02520 -125.19844 -1196.17702 2163.42306 0.00881 0.00000 0.00000 0.00000 - C 2.64307 0.98037 2.63351 0.01956 -0.06391 -0.01201 -1239.19317 763.06238 1282.83459 -0.00990 0.00000 0.00000 0.00000 - C 1.70693 1.79081 3.52620 -0.01493 0.03283 -0.02835 -23.60338 183.85518 118.85396 0.00159 0.00000 0.00000 0.00000 - C 2.49547 2.69858 4.39855 0.07866 -0.03007 0.03368 -1398.87236 272.78967 -775.52494 -0.00990 0.00000 0.00000 0.00000 - C 1.89962 1.74304 0.03728 -0.02721 0.03948 0.00469 -2198.82323 722.24172 -1592.65698 -0.00116 0.00000 0.00000 0.00000 - C 2.82885 2.60686 0.96450 -0.05902 0.03661 -0.02694 -46.42211 -180.60486 64.45842 -0.01129 0.00000 0.00000 0.00000 - C 1.80454 3.52582 1.84116 0.01410 -0.00618 -0.03679 279.48561 1107.12782 127.65498 -0.00460 0.00000 0.00000 0.00000 - C 2.71036 4.42451 2.67607 -0.01154 -0.02446 0.01098 192.02824 -588.75914 217.80725 0.01631 0.00000 0.00000 0.00000 - C 3.71460 1.72894 1.79869 -0.03389 0.02921 0.01166 -465.79655 511.71870 -946.34189 0.00359 0.00000 0.00000 0.00000 - C 4.49295 2.64153 2.73312 0.03132 0.00609 -0.01263 1379.78213 -990.59199 -1156.98781 -0.00182 0.00000 0.00000 0.00000 - C 3.51464 -0.05448 0.04197 0.02789 0.02575 -0.02907 1037.97673 175.05914 -237.71326 -0.00386 0.00000 0.00000 0.00000 - C 4.52290 0.88243 0.85342 -0.02372 -0.06323 0.04194 882.10666 1612.46310 38.05236 0.00551 0.00000 0.00000 0.00000 -16 -time= 879.000 (fs) Energy= -92.30743 (Hartree) Temperature= 1427.306 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04268 3.59856 3.51241 0.00376 0.01115 0.05966 2038.14332 -131.71977 -897.17378 0.01118 0.00000 0.00000 0.00000 - C 0.86710 4.53179 4.41673 0.01105 -0.05821 -0.00145 633.52655 -1095.97207 -205.95040 0.00349 0.00000 0.00000 0.00000 - C -0.06658 1.76964 1.73989 -0.01862 0.03415 0.00255 -1256.23305 168.26916 -350.28193 -0.00936 0.00000 0.00000 0.00000 - C 0.77924 2.67811 2.68208 0.02858 0.00628 -0.04913 501.65757 -1410.34382 2222.56967 0.00218 0.00000 0.00000 0.00000 - C 1.74492 0.01837 1.77479 -0.04041 0.04321 0.00553 -323.14906 -1042.02887 2267.61502 0.01011 0.00000 0.00000 0.00000 - C 2.63149 0.98536 2.64584 0.03582 -0.07025 -0.02093 -1158.10128 498.57354 1233.17538 -0.01321 0.00000 0.00000 0.00000 - C 1.70608 1.79400 3.52622 -0.01520 0.03049 -0.02039 -85.12214 319.34679 1.61622 0.00443 0.00000 0.00000 0.00000 - C 2.48474 2.70006 4.39218 0.09073 -0.02244 0.04234 -1073.44856 148.21912 -636.29626 -0.01323 0.00000 0.00000 0.00000 - C 1.87651 1.75189 0.02154 -0.00143 0.02150 0.01797 -2311.11334 885.21932 -1573.26171 0.00177 0.00000 0.00000 0.00000 - C 2.82594 2.60656 0.96403 -0.06237 0.04756 -0.03760 -290.22538 -29.48598 -46.93237 -0.01248 0.00000 0.00000 0.00000 - C 1.80792 3.53664 1.84092 0.01374 -0.01925 -0.02930 337.98253 1081.35791 -24.46746 -0.00486 0.00000 0.00000 0.00000 - C 2.71181 4.41761 2.67870 -0.01531 -0.01070 0.00426 144.52216 -690.11803 263.17564 0.01828 0.00000 0.00000 0.00000 - C 3.70854 1.73526 1.78971 -0.03332 0.02459 0.01692 -605.69790 632.26625 -898.13598 0.00302 0.00000 0.00000 0.00000 - C 4.50805 2.63187 2.72102 0.00898 0.01253 -0.00615 1509.48382 -965.65942 -1209.20620 -0.00062 0.00000 0.00000 0.00000 - C 3.52618 -0.05167 0.03839 0.02376 0.02133 -0.02529 1153.51930 281.29556 -357.90527 -0.00647 0.00000 0.00000 0.00000 - C 4.53074 0.89594 0.85553 -0.03112 -0.07102 0.04110 784.25548 1350.78031 211.45942 0.00577 0.00000 0.00000 0.00000 -16 -time= 880.000 (fs) Energy= -92.30121 (Hartree) Temperature= 1374.930 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02214 3.59770 3.50591 -0.01110 0.00797 0.07339 2054.02198 -85.86626 -650.51492 0.01363 0.00000 0.00000 0.00000 - C 0.87389 4.51842 4.41461 -0.00267 -0.04233 0.00381 679.57134 -1336.86515 -211.97900 0.00318 0.00000 0.00000 0.00000 - C -0.07991 1.77274 1.73649 -0.00673 0.02116 0.00428 -1332.85415 309.22456 -339.77578 -0.01223 0.00000 0.00000 0.00000 - C 0.78544 2.66427 2.70227 0.02337 0.01920 -0.07701 620.18630 -1384.60162 2019.40513 0.00352 0.00000 0.00000 0.00000 - C 1.74002 0.00974 1.79769 -0.02873 0.04629 -0.01581 -489.89894 -863.59451 2290.44541 0.01121 0.00000 0.00000 0.00000 - C 2.62140 0.98744 2.65731 0.04925 -0.07248 -0.02775 -1009.64584 207.86951 1146.61936 -0.01619 0.00000 0.00000 0.00000 - C 1.70461 1.79845 3.52539 -0.01278 0.02398 -0.01007 -147.60598 445.18949 -82.71132 0.00737 0.00000 0.00000 0.00000 - C 2.47776 2.70061 4.38757 0.09881 -0.01323 0.04998 -697.97772 55.20366 -461.27017 -0.01577 0.00000 0.00000 0.00000 - C 1.85334 1.76163 0.00655 0.02558 0.00073 0.03204 -2316.66281 973.85810 -1499.00178 0.00454 0.00000 0.00000 0.00000 - C 2.82047 2.60823 0.96201 -0.06371 0.05711 -0.04600 -547.73236 166.93082 -202.42438 -0.01303 0.00000 0.00000 0.00000 - C 1.81187 3.54665 1.83946 0.01310 -0.03168 -0.02206 395.13659 1001.51970 -145.62979 -0.00481 0.00000 0.00000 0.00000 - C 2.71262 4.41026 2.68151 -0.01890 0.00466 -0.00300 81.56325 -734.60575 280.75241 0.02015 0.00000 0.00000 0.00000 - C 3.70111 1.74260 1.78143 -0.03159 0.01800 0.02075 -743.11501 733.69172 -828.17922 0.00219 0.00000 0.00000 0.00000 - C 4.52352 2.62273 2.70868 -0.01735 0.02028 0.00006 1546.96797 -914.11229 -1234.63782 0.00040 0.00000 0.00000 0.00000 - C 3.53870 -0.04798 0.03377 0.01949 0.01534 -0.01997 1252.11313 369.24430 -462.46711 -0.00914 0.00000 0.00000 0.00000 - C 4.53730 0.90651 0.85935 -0.03753 -0.07432 0.03767 655.93225 1056.91372 381.36899 0.00499 0.00000 0.00000 0.00000 -16 -time= 881.000 (fs) Energy= -92.29145 (Hartree) Temperature= 1267.360 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00205 3.59717 3.50243 -0.02485 0.00321 0.08196 2008.49588 -53.10035 -347.15096 0.01563 0.00000 0.00000 0.00000 - C 0.88058 4.50330 4.41265 -0.01554 -0.02404 0.00935 668.93006 -1512.06816 -196.29631 0.00323 0.00000 0.00000 0.00000 - C -0.09351 1.77670 1.73327 0.00556 0.00751 0.00587 -1360.29296 396.51747 -322.17893 -0.01508 0.00000 0.00000 0.00000 - C 0.79261 2.65121 2.71928 0.01614 0.03252 -0.10052 717.19859 -1305.38943 1700.90777 0.00477 0.00000 0.00000 0.00000 - C 1.73393 0.00301 1.81994 -0.01389 0.04747 -0.03770 -608.29587 -672.37114 2225.00313 0.01177 0.00000 0.00000 0.00000 - C 2.61334 0.98652 2.66763 0.05918 -0.07053 -0.03205 -805.63580 -91.96045 1031.79548 -0.01841 0.00000 0.00000 0.00000 - C 1.70261 1.80389 3.52415 -0.00726 0.01370 0.00189 -200.05126 544.13815 -124.42564 0.00989 0.00000 0.00000 0.00000 - C 2.47487 2.70061 4.38502 0.10271 -0.00352 0.05567 -289.06456 0.33858 -254.69413 -0.01725 0.00000 0.00000 0.00000 - C 1.83124 1.77140 -0.00711 0.05167 -0.02102 0.04614 -2210.50395 976.71321 -1366.61033 0.00640 0.00000 0.00000 0.00000 - C 2.81236 2.61226 0.95808 -0.06257 0.06419 -0.05153 -810.74473 402.89344 -392.67985 -0.01269 0.00000 0.00000 0.00000 - C 1.81637 3.55536 1.83709 0.01181 -0.04281 -0.01551 449.67845 870.35212 -236.90750 -0.00456 0.00000 0.00000 0.00000 - C 2.71266 4.40311 2.68419 -0.02166 0.02010 -0.01009 3.80741 -715.53237 268.27505 0.02148 0.00000 0.00000 0.00000 - C 3.69238 1.75068 1.77400 -0.02917 0.00999 0.02294 -873.34251 807.93059 -742.47240 0.00117 0.00000 0.00000 0.00000 - C 4.53827 2.61443 2.69633 -0.04577 0.02847 0.00582 1475.61345 -830.42272 -1234.47415 0.00185 0.00000 0.00000 0.00000 - C 3.55203 -0.04365 0.02831 0.01511 0.00848 -0.01364 1333.06150 432.48662 -545.10653 -0.01185 0.00000 0.00000 0.00000 - C 4.54231 0.91400 0.86472 -0.04282 -0.07332 0.03195 501.14631 749.47443 537.01530 0.00365 0.00000 0.00000 0.00000 -16 -time= 882.000 (fs) Energy= -92.28019 (Hartree) Temperature= 1125.181 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01701 3.59677 3.50235 -0.03724 -0.00301 0.08452 1906.10021 -39.94570 -8.42285 0.01684 0.00000 0.00000 0.00000 - C 0.88663 4.48718 4.41107 -0.02644 -0.00463 0.01521 605.04576 -1611.57131 -157.78027 0.00338 0.00000 0.00000 0.00000 - C -0.10688 1.78098 1.73029 0.01751 -0.00552 0.00748 -1336.96597 427.48184 -298.05949 -0.01753 0.00000 0.00000 0.00000 - C 0.80046 2.63950 2.73213 0.00753 0.04542 -0.11834 784.29191 -1171.03513 1285.15882 0.00595 0.00000 0.00000 0.00000 - C 1.72728 -0.00175 1.84063 0.00277 0.04743 -0.05877 -665.39044 -476.19702 2068.99102 0.01165 0.00000 0.00000 0.00000 - C 2.60773 0.98268 2.67662 0.06542 -0.06461 -0.03373 -560.58150 -383.68680 899.14669 -0.01982 0.00000 0.00000 0.00000 - C 1.70031 1.80990 3.52298 0.00127 0.00062 0.01465 -229.71251 600.69501 -116.73722 0.01173 0.00000 0.00000 0.00000 - C 2.47623 2.70047 4.38478 0.10233 0.00557 0.05854 135.92869 -14.31383 -24.67085 -0.01785 0.00000 0.00000 0.00000 - C 1.81127 1.78030 -0.01887 0.07461 -0.04161 0.05900 -1996.53810 889.69732 -1175.98223 0.00690 0.00000 0.00000 0.00000 - C 2.80167 2.61894 0.95202 -0.05854 0.06781 -0.05389 -1069.09350 668.17627 -605.88912 -0.01156 0.00000 0.00000 0.00000 - C 1.82136 3.56229 1.83408 0.00950 -0.05197 -0.01012 498.84280 693.23942 -301.16953 -0.00405 0.00000 0.00000 0.00000 - C 2.71181 4.39678 2.68646 -0.02309 0.03414 -0.01614 -85.40646 -632.52948 226.41837 0.02231 0.00000 0.00000 0.00000 - C 3.68244 1.75917 1.76753 -0.02682 0.00136 0.02350 -993.61117 849.11663 -647.76833 0.00018 0.00000 0.00000 0.00000 - C 4.55114 2.60730 2.68423 -0.07357 0.03602 0.01113 1286.71842 -712.80837 -1210.54169 0.00418 0.00000 0.00000 0.00000 - C 3.56599 -0.03898 0.02230 0.01057 0.00148 -0.00693 1395.89992 467.46509 -601.65252 -0.01431 0.00000 0.00000 0.00000 - C 4.54556 0.91847 0.87141 -0.04680 -0.06846 0.02454 324.47193 446.21605 668.95918 0.00201 0.00000 0.00000 0.00000 -16 -time= 883.000 (fs) Energy= -92.27012 (Hartree) Temperature= 980.355 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03453 3.59625 3.50576 -0.04832 -0.01006 0.08070 1752.39824 -52.39085 340.86623 0.01733 0.00000 0.00000 0.00000 - C 0.89159 4.47088 4.41012 -0.03444 0.01448 0.02139 495.98587 -1630.74366 -95.07418 0.00349 0.00000 0.00000 0.00000 - C -0.11952 1.78502 1.72762 0.02862 -0.01693 0.00928 -1264.30941 404.63716 -267.28755 -0.01916 0.00000 0.00000 0.00000 - C 0.80861 2.62967 2.74009 -0.00130 0.05698 -0.12968 815.70366 -983.26294 795.72596 0.00685 0.00000 0.00000 0.00000 - C 1.72074 -0.00455 1.85889 0.01977 0.04638 -0.07779 -653.68975 -280.10496 1825.83620 0.01082 0.00000 0.00000 0.00000 - C 2.60484 0.97617 2.68421 0.06807 -0.05515 -0.03286 -289.85609 -650.83091 759.51787 -0.02050 0.00000 0.00000 0.00000 - C 1.69807 1.81593 3.52242 0.01205 -0.01357 0.02691 -224.20760 603.26717 -56.32778 0.01287 0.00000 0.00000 0.00000 - C 2.48182 2.70056 4.38695 0.09792 0.01333 0.05808 559.27325 8.71301 217.21215 -0.01763 0.00000 0.00000 0.00000 - C 1.79440 1.78747 -0.02819 0.09212 -0.05880 0.06894 -1687.79143 717.63951 -932.22806 0.00605 0.00000 0.00000 0.00000 - C 2.78856 2.62843 0.94373 -0.05129 0.06701 -0.05288 -1310.88276 948.53187 -828.88886 -0.00999 0.00000 0.00000 0.00000 - C 1.82674 3.56707 1.83065 0.00566 -0.05846 -0.00603 538.36364 478.36165 -343.18017 -0.00330 0.00000 0.00000 0.00000 - C 2.71000 4.39187 2.68805 -0.02281 0.04553 -0.02048 -180.62295 -491.39667 159.51353 0.02264 0.00000 0.00000 0.00000 - C 3.67140 1.76771 1.76202 -0.02508 -0.00711 0.02241 -1104.25796 854.74895 -550.79638 -0.00077 0.00000 0.00000 0.00000 - C 4.56097 2.60166 2.67258 -0.09778 0.04179 0.01655 982.80839 -563.88663 -1164.68685 0.00727 0.00000 0.00000 0.00000 - C 3.58039 -0.03424 0.01599 0.00571 -0.00497 -0.00031 1439.85500 473.56632 -630.46176 -0.01630 0.00000 0.00000 0.00000 - C 4.54687 0.92010 0.87911 -0.04930 -0.06061 0.01619 131.22990 163.15098 770.25965 0.00033 0.00000 0.00000 0.00000 -16 -time= 884.000 (fs) Energy= -92.26392 (Hartree) Temperature= 869.368 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05006 3.59531 3.51250 -0.05834 -0.01711 0.07062 1552.71355 -93.95295 674.39529 0.01727 0.00000 0.00000 0.00000 - C 0.89513 4.45517 4.41005 -0.03898 0.03221 0.02799 353.69978 -1570.83618 -6.74719 0.00344 0.00000 0.00000 0.00000 - C -0.13098 1.78837 1.72533 0.03861 -0.02592 0.01127 -1145.89888 334.67754 -229.02866 -0.01969 0.00000 0.00000 0.00000 - C 0.81672 2.62219 2.74269 -0.00895 0.06554 -0.13386 810.44736 -747.63714 259.44990 0.00726 0.00000 0.00000 0.00000 - C 1.71502 -0.00543 1.87393 0.03557 0.04407 -0.09331 -571.84321 -88.29315 1504.12335 0.00964 0.00000 0.00000 0.00000 - C 2.60475 0.96739 2.69045 0.06752 -0.04290 -0.02976 -8.30970 -878.79187 623.56105 -0.02044 0.00000 0.00000 0.00000 - C 1.69633 1.82140 3.52297 0.02358 -0.02710 0.03723 -174.27267 547.18831 54.82666 0.01331 0.00000 0.00000 0.00000 - C 2.49146 2.70120 4.39152 0.08994 0.01934 0.05404 964.23261 63.85062 457.23258 -0.01687 0.00000 0.00000 0.00000 - C 1.78133 1.79222 -0.03467 0.10237 -0.07055 0.07426 -1306.83419 474.56387 -647.30011 0.00434 0.00000 0.00000 0.00000 - C 2.77333 2.64068 0.93326 -0.04081 0.06121 -0.04851 -1522.83446 1225.64705 -1047.64858 -0.00825 0.00000 0.00000 0.00000 - C 1.83236 3.56944 1.82697 -0.00007 -0.06165 -0.00335 561.88235 236.68944 -368.20083 -0.00251 0.00000 0.00000 0.00000 - C 2.70725 4.38884 2.68880 -0.02063 0.05319 -0.02239 -274.84537 -303.09648 74.71062 0.02231 0.00000 0.00000 0.00000 - C 3.65932 1.77597 1.75744 -0.02433 -0.01481 0.02004 -1207.83819 825.38158 -458.23387 -0.00165 0.00000 0.00000 0.00000 - C 4.56675 2.59775 2.66162 -0.11552 0.04498 0.02266 578.65042 -391.05009 -1096.35731 0.01035 0.00000 0.00000 0.00000 - C 3.59502 -0.02971 0.00968 0.00038 -0.01033 0.00559 1463.55219 453.07779 -631.87109 -0.01739 0.00000 0.00000 0.00000 - C 4.54615 0.91922 0.88748 -0.05010 -0.05068 0.00760 -72.50160 -87.41834 837.08818 -0.00111 0.00000 0.00000 0.00000 -16 -time= 885.000 (fs) Energy= -92.26345 (Hartree) Temperature= 823.544 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06317 3.59366 3.52217 -0.06718 -0.02323 0.05494 1311.45726 -164.57354 966.36105 0.01664 0.00000 0.00000 0.00000 - C 0.89705 4.44079 4.41114 -0.03995 0.04759 0.03485 192.45931 -1437.54111 108.94836 0.00324 0.00000 0.00000 0.00000 - C -0.14085 1.79065 1.72350 0.04741 -0.03209 0.01349 -986.33242 227.66433 -182.44793 -0.01906 0.00000 0.00000 0.00000 - C 0.82445 2.61743 2.73975 -0.01408 0.06976 -0.13050 773.39179 -476.51600 -294.02630 0.00694 0.00000 0.00000 0.00000 - C 1.71078 -0.00449 1.88511 0.04882 0.04002 -0.10424 -424.82740 94.04680 1118.30345 0.00832 0.00000 0.00000 0.00000 - C 2.60746 0.95682 2.69545 0.06418 -0.02876 -0.02500 270.78498 -1056.02712 500.46775 -0.01957 0.00000 0.00000 0.00000 - C 1.69556 1.82576 3.52505 0.03404 -0.03800 0.04425 -76.83656 435.29339 208.71540 0.01310 0.00000 0.00000 0.00000 - C 2.50482 2.70263 4.39833 0.07897 0.02337 0.04676 1336.01409 143.93615 680.61246 -0.01567 0.00000 0.00000 0.00000 - C 1.77249 1.79405 -0.03807 0.10434 -0.07559 0.07378 -883.64534 182.99334 -340.28350 0.00214 0.00000 0.00000 0.00000 - C 2.75642 2.65547 0.92078 -0.02753 0.05027 -0.04104 -1691.63974 1478.85948 -1248.25180 -0.00667 0.00000 0.00000 0.00000 - C 1.83798 3.56926 1.82314 -0.00783 -0.06075 -0.00188 561.52188 -18.06329 -382.09210 -0.00158 0.00000 0.00000 0.00000 - C 2.70365 4.38801 2.68862 -0.01655 0.05664 -0.02175 -360.19189 -83.03920 -17.89157 0.02133 0.00000 0.00000 0.00000 - C 3.64623 1.78361 1.75368 -0.02454 -0.02123 0.01678 -1308.47943 764.27585 -375.42247 -0.00230 0.00000 0.00000 0.00000 - C 4.56776 2.59570 2.65159 -0.12470 0.04510 0.02966 100.97170 -204.96027 -1002.70943 0.01276 0.00000 0.00000 0.00000 - C 3.60967 -0.02561 0.00359 -0.00580 -0.01428 0.01053 1465.04905 410.48577 -608.77371 -0.01745 0.00000 0.00000 0.00000 - C 4.54335 0.91625 0.89617 -0.04894 -0.03962 -0.00055 -279.69728 -296.83457 868.49035 -0.00218 0.00000 0.00000 0.00000 -16 -time= 886.000 (fs) Energy= -92.26912 (Hartree) Temperature= 858.545 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07351 3.59106 3.53410 -0.07442 -0.02737 0.03466 1033.54403 -260.41176 1193.50097 0.01558 0.00000 0.00000 0.00000 - C 0.89732 4.42839 4.41367 -0.03760 0.05988 0.04125 27.09669 -1240.56828 253.01880 0.00303 0.00000 0.00000 0.00000 - C -0.14875 1.79160 1.72224 0.05509 -0.03524 0.01579 -790.48931 95.18565 -126.67610 -0.01760 0.00000 0.00000 0.00000 - C 0.83160 2.61555 2.73141 -0.01586 0.06857 -0.11964 715.01753 -187.88804 -833.59013 0.00600 0.00000 0.00000 0.00000 - C 1.70855 -0.00189 1.89199 0.05839 0.03386 -0.10968 -223.16319 259.71425 687.28890 0.00704 0.00000 0.00000 0.00000 - C 2.61282 0.94508 2.69943 0.05853 -0.01377 -0.01915 535.96621 -1174.71611 397.06828 -0.01804 0.00000 0.00000 0.00000 - C 1.69619 1.82854 3.52897 0.04184 -0.04498 0.04688 63.72370 278.38961 391.64147 0.01232 0.00000 0.00000 0.00000 - C 2.52145 2.70504 4.40707 0.06582 0.02546 0.03678 1662.35840 240.77589 873.92781 -0.01388 0.00000 0.00000 0.00000 - C 1.76797 1.79276 -0.03842 0.09788 -0.07360 0.06715 -452.42433 -129.35179 -35.26629 -0.00030 0.00000 0.00000 0.00000 - C 2.73836 2.67234 0.90660 -0.01236 0.03457 -0.03099 -1805.61759 1686.91037 -1417.97236 -0.00556 0.00000 0.00000 0.00000 - C 1.84327 3.56657 1.81925 -0.01751 -0.05539 -0.00131 528.96694 -269.02025 -389.87986 -0.00056 0.00000 0.00000 0.00000 - C 2.69936 4.38952 2.68754 -0.01086 0.05559 -0.01872 -428.78249 151.35323 -107.83886 0.01992 0.00000 0.00000 0.00000 - C 3.63213 1.79038 1.75062 -0.02535 -0.02617 0.01330 -1410.09469 676.68492 -306.07115 -0.00251 0.00000 0.00000 0.00000 - C 4.56362 2.59552 2.64279 -0.12415 0.04255 0.03707 -414.77521 -18.27368 -880.08873 0.01409 0.00000 0.00000 0.00000 - C 3.62408 -0.02209 -0.00207 -0.01303 -0.01663 0.01439 1440.88343 351.64124 -565.27351 -0.01693 0.00000 0.00000 0.00000 - C 4.53853 0.91165 0.90483 -0.04558 -0.02828 -0.00777 -482.21011 -460.42525 866.21075 -0.00261 0.00000 0.00000 0.00000 -16 -time= 887.000 (fs) Energy= -92.27959 (Hartree) Temperature= 968.186 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08077 3.58733 3.54747 -0.07918 -0.02866 0.01135 725.63699 -373.30825 1336.80156 0.01454 0.00000 0.00000 0.00000 - C 0.89604 4.41846 4.41791 -0.03254 0.06850 0.04629 -128.57355 -992.73410 423.56057 0.00283 0.00000 0.00000 0.00000 - C -0.15438 1.79110 1.72162 0.06178 -0.03526 0.01796 -562.92808 -50.26217 -61.38262 -0.01571 0.00000 0.00000 0.00000 - C 0.83809 2.61651 2.71813 -0.01424 0.06174 -0.10187 649.23360 95.88478 -1328.25557 0.00448 0.00000 0.00000 0.00000 - C 1.70873 0.00210 1.89432 0.06366 0.02542 -0.10901 18.04770 399.94478 233.81646 0.00586 0.00000 0.00000 0.00000 - C 2.62060 0.93276 2.70260 0.05095 0.00105 -0.01283 777.76203 -1231.41788 317.87744 -0.01616 0.00000 0.00000 0.00000 - C 1.69856 1.82947 3.53482 0.04614 -0.04746 0.04478 236.50390 92.65477 585.47031 0.01108 0.00000 0.00000 0.00000 - C 2.54079 2.70851 4.41733 0.05101 0.02545 0.02476 1934.25976 346.29347 1025.97058 -0.01118 0.00000 0.00000 0.00000 - C 1.76749 1.78842 -0.03600 0.08391 -0.06529 0.05538 -47.95638 -433.41442 242.38018 -0.00253 0.00000 0.00000 0.00000 - C 2.71979 2.69064 0.89113 0.00346 0.01482 -0.01908 -1856.92614 1830.07042 -1546.11560 -0.00522 0.00000 0.00000 0.00000 - C 1.84783 3.56159 1.81529 -0.02854 -0.04553 -0.00119 456.36173 -497.80563 -395.30924 0.00051 0.00000 0.00000 0.00000 - C 2.69463 4.39333 2.68569 -0.00402 0.05021 -0.01384 -473.89357 381.44029 -185.22515 0.01827 0.00000 0.00000 0.00000 - C 3.61698 1.79607 1.74811 -0.02612 -0.02955 0.01011 -1515.12209 568.74244 -251.09069 -0.00221 0.00000 0.00000 0.00000 - C 4.55433 2.59710 2.63552 -0.11429 0.03800 0.04354 -928.31554 157.88902 -726.81181 0.01404 0.00000 0.00000 0.00000 - C 3.63795 -0.01926 -0.00712 -0.02129 -0.01733 0.01735 1386.78661 283.11245 -505.78496 -0.01633 0.00000 0.00000 0.00000 - C 4.53182 0.90588 0.91317 -0.03995 -0.01724 -0.01383 -670.87696 -577.08996 834.09853 -0.00228 0.00000 0.00000 0.00000 -16 -time= 888.000 (fs) Energy= -92.29222 (Hartree) Temperature= 1125.273 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08475 3.58241 3.56131 -0.08039 -0.02658 -0.01298 398.08314 -491.52594 1383.74498 0.01361 0.00000 0.00000 0.00000 - C 0.89341 4.41137 4.42406 -0.02568 0.07286 0.04890 -263.30213 -709.21598 615.00154 0.00252 0.00000 0.00000 0.00000 - C -0.15746 1.78914 1.72175 0.06740 -0.03227 0.01968 -307.67261 -195.77015 12.88750 -0.01374 0.00000 0.00000 0.00000 - C 0.84400 2.62002 2.70063 -0.01016 0.04985 -0.07826 590.18604 351.44173 -1749.40145 0.00249 0.00000 0.00000 0.00000 - C 1.71154 0.00716 1.89216 0.06439 0.01527 -0.10212 281.04804 505.33426 -216.86436 0.00471 0.00000 0.00000 0.00000 - C 2.63048 0.92050 2.70525 0.04168 0.01472 -0.00664 988.23248 -1226.79321 264.87793 -0.01404 0.00000 0.00000 0.00000 - C 1.70283 1.82844 3.54253 0.04697 -0.04557 0.03840 427.06835 -103.26669 770.65786 0.00963 0.00000 0.00000 0.00000 - C 2.56224 2.71302 4.42861 0.03526 0.02332 0.01147 2144.97821 451.81352 1128.37646 -0.00767 0.00000 0.00000 0.00000 - C 1.77047 1.78139 -0.03129 0.06411 -0.05204 0.04028 298.77871 -703.06229 471.38038 -0.00431 0.00000 0.00000 0.00000 - C 2.70136 2.70956 0.87489 0.01860 -0.00790 -0.00613 -1842.82140 1891.63854 -1624.95831 -0.00578 0.00000 0.00000 0.00000 - C 1.85121 3.55473 1.81129 -0.03994 -0.03154 -0.00115 338.16774 -685.77132 -400.18914 0.00185 0.00000 0.00000 0.00000 - C 2.68972 4.39923 2.68327 0.00332 0.04087 -0.00794 -490.71507 589.33827 -242.42544 0.01649 0.00000 0.00000 0.00000 - C 3.60075 1.80053 1.74602 -0.02616 -0.03127 0.00765 -1623.31631 446.86593 -209.27340 -0.00144 0.00000 0.00000 0.00000 - C 4.54032 2.60025 2.63005 -0.09631 0.03230 0.04750 -1401.05349 315.29042 -546.74160 0.01296 0.00000 0.00000 0.00000 - C 3.65093 -0.01714 -0.01146 -0.03038 -0.01623 0.01974 1298.57743 211.75044 -434.03640 -0.01581 0.00000 0.00000 0.00000 - C 4.52346 0.89940 0.92094 -0.03220 -0.00690 -0.01860 -836.23913 -648.06753 776.96341 -0.00147 0.00000 0.00000 0.00000 -16 -time= 889.000 (fs) Energy= -92.30383 (Hartree) Temperature= 1289.817 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08540 3.57640 3.57461 -0.07711 -0.02090 -0.03632 65.56240 -601.14072 1330.11305 0.01273 0.00000 0.00000 0.00000 - C 0.88971 4.40729 4.43223 -0.01783 0.07263 0.04805 -369.59950 -407.68237 817.22945 0.00209 0.00000 0.00000 0.00000 - C -0.15775 1.78585 1.72270 0.07185 -0.02633 0.02066 -29.14291 -328.89447 94.32141 -0.01194 0.00000 0.00000 0.00000 - C 0.84948 2.62560 2.67991 -0.00497 0.03399 -0.05056 548.06071 557.83327 -2072.90634 0.00024 0.00000 0.00000 0.00000 - C 1.71701 0.01285 1.88577 0.06098 0.00431 -0.08930 547.13512 568.72929 -639.04247 0.00355 0.00000 0.00000 0.00000 - C 2.64208 0.90884 2.70763 0.03105 0.02630 -0.00110 1160.42661 -1165.63784 237.48609 -0.01150 0.00000 0.00000 0.00000 - C 1.70904 1.82552 3.55183 0.04500 -0.04018 0.02886 621.12764 -291.39138 929.48395 0.00821 0.00000 0.00000 0.00000 - C 2.58514 2.71851 4.44037 0.01898 0.01893 -0.00253 2290.61095 548.49353 1175.83796 -0.00383 0.00000 0.00000 0.00000 - C 1.77611 1.77221 -0.02491 0.04072 -0.03558 0.02409 563.72277 -917.93905 637.96443 -0.00576 0.00000 0.00000 0.00000 - C 2.68370 2.72815 0.85838 0.03157 -0.03193 0.00708 -1766.04738 1859.27372 -1650.25807 -0.00655 0.00000 0.00000 0.00000 - C 1.85294 3.54657 1.80724 -0.05045 -0.01430 -0.00112 172.89840 -815.88493 -404.90596 0.00288 0.00000 0.00000 0.00000 - C 2.68495 4.40681 2.68051 0.01055 0.02822 -0.00182 -477.11389 758.61494 -275.19432 0.01470 0.00000 0.00000 0.00000 - C 3.58343 1.80371 1.74424 -0.02483 -0.03139 0.00623 -1731.60767 317.85525 -177.60134 -0.00094 0.00000 0.00000 0.00000 - C 4.52233 2.60474 2.62655 -0.07244 0.02585 0.04769 -1799.37607 449.12301 -350.30149 0.01172 0.00000 0.00000 0.00000 - C 3.66266 -0.01569 -0.01499 -0.03989 -0.01338 0.02184 1172.83927 144.94660 -352.34620 -0.01552 0.00000 0.00000 0.00000 - C 4.51376 0.89264 0.92794 -0.02287 0.00248 -0.02211 -969.49646 -676.29886 700.11985 -0.00008 0.00000 0.00000 0.00000 -16 -time= 890.000 (fs) Energy= -92.31162 (Hartree) Temperature= 1421.124 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.08287 3.56953 3.58641 -0.06888 -0.01186 -0.05688 -253.34270 -687.23829 1180.02801 0.01211 0.00000 0.00000 0.00000 - C 0.88528 4.40622 4.44239 -0.00974 0.06780 0.04318 -443.40170 -107.05119 1016.00796 0.00134 0.00000 0.00000 0.00000 - C -0.15507 1.78147 1.72449 0.07478 -0.01764 0.02072 267.82588 -437.43048 179.83793 -0.01026 0.00000 0.00000 0.00000 - C 0.85475 2.63259 2.65709 -0.00010 0.01558 -0.02077 527.40929 698.70705 -2281.85551 -0.00198 0.00000 0.00000 0.00000 - C 1.72500 0.01871 1.87568 0.05409 -0.00616 -0.07133 799.17479 586.89599 -1008.16521 0.00250 0.00000 0.00000 0.00000 - C 2.65497 0.89827 2.70996 0.01915 0.03523 0.00335 1288.72495 -1056.55574 233.02138 -0.00860 0.00000 0.00000 0.00000 - C 1.71711 1.82095 3.56231 0.04130 -0.03242 0.01762 807.10723 -457.19179 1048.91524 0.00705 0.00000 0.00000 0.00000 - C 2.60883 2.72478 4.45202 0.00313 0.01239 -0.01626 2369.01352 627.08437 1165.46420 -0.00050 0.00000 0.00000 0.00000 - C 1.78343 1.76156 -0.01753 0.01595 -0.01755 0.00876 732.01436 -1064.73203 737.64614 -0.00690 0.00000 0.00000 0.00000 - C 2.66735 2.74543 0.84217 0.04082 -0.05553 0.01972 -1635.58693 1727.59752 -1620.89762 -0.00731 0.00000 0.00000 0.00000 - C 1.85258 3.53783 1.80315 -0.05877 0.00492 -0.00130 -35.75898 -874.69901 -409.45237 0.00345 0.00000 0.00000 0.00000 - C 2.68061 4.41557 2.67769 0.01697 0.01324 0.00395 -433.57292 875.61804 -282.61441 0.01276 0.00000 0.00000 0.00000 - C 3.56509 1.80560 1.74272 -0.02163 -0.02995 0.00587 -1834.33315 188.39107 -151.73876 -0.00133 0.00000 0.00000 0.00000 - C 4.50134 2.61030 2.62502 -0.04507 0.01866 0.04349 -2098.96012 556.34548 -153.04569 0.01111 0.00000 0.00000 0.00000 - C 3.67274 -0.01479 -0.01761 -0.04932 -0.00885 0.02387 1007.83621 89.97112 -261.95288 -0.01514 0.00000 0.00000 0.00000 - C 4.50312 0.88598 0.93403 -0.01255 0.01085 -0.02446 -1064.14973 -665.71211 608.80160 0.00172 0.00000 0.00000 0.00000 -16 -time= 891.000 (fs) Energy= -92.31394 (Hartree) Temperature= 1489.096 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07749 3.56217 3.59586 -0.05613 -0.00027 -0.07320 -538.15306 -735.93300 944.98688 0.01192 0.00000 0.00000 0.00000 - C 0.88044 4.40796 4.45433 -0.00177 0.05873 0.03432 -483.71873 173.61104 1194.64050 0.00005 0.00000 0.00000 0.00000 - C -0.14930 1.77637 1.72715 0.07589 -0.00665 0.01988 576.98688 -510.03755 265.61959 -0.00804 0.00000 0.00000 0.00000 - C 0.86002 2.64022 2.63341 0.00349 -0.00377 0.00931 526.96739 763.46835 -2367.61925 -0.00474 0.00000 0.00000 0.00000 - C 1.73523 0.02433 1.86265 0.04464 -0.01498 -0.04949 1022.77753 561.77267 -1302.93802 0.00189 0.00000 0.00000 0.00000 - C 2.66865 0.88917 2.71243 0.00626 0.04114 0.00636 1367.88400 -910.55194 246.98198 -0.00559 0.00000 0.00000 0.00000 - C 1.72689 1.81504 3.57353 0.03658 -0.02345 0.00611 977.83735 -590.91028 1121.88940 0.00644 0.00000 0.00000 0.00000 - C 2.63265 2.73157 4.46301 -0.01146 0.00403 -0.02913 2381.90336 678.64527 1098.37860 0.00154 0.00000 0.00000 0.00000 - C 1.79141 1.75019 -0.00979 -0.00832 0.00077 -0.00442 797.92629 -1136.98572 773.97763 -0.00756 0.00000 0.00000 0.00000 - C 2.65268 2.76041 0.82678 0.04548 -0.07696 0.03116 -1466.86021 1498.35033 -1539.23937 -0.00787 0.00000 0.00000 0.00000 - C 1.84979 3.52929 1.79900 -0.06372 0.02457 -0.00206 -278.79452 -854.02372 -414.71231 0.00384 0.00000 0.00000 0.00000 - C 2.67698 4.42488 2.67503 0.02215 -0.00299 0.00893 -363.42738 930.66742 -266.15904 0.01035 0.00000 0.00000 0.00000 - C 3.54585 1.80625 1.74145 -0.01630 -0.02697 0.00646 -1923.79694 64.88522 -127.34032 -0.00258 0.00000 0.00000 0.00000 - C 4.47849 2.61664 2.62529 -0.01655 0.01053 0.03519 -2285.33491 633.83935 26.89627 0.01103 0.00000 0.00000 0.00000 - C 3.68078 -0.01426 -0.01924 -0.05815 -0.00296 0.02592 803.86330 53.72053 -163.14772 -0.01404 0.00000 0.00000 0.00000 - C 4.49196 0.87977 0.93911 -0.00206 0.01820 -0.02583 -1116.06036 -620.51797 507.78520 0.00335 0.00000 0.00000 0.00000 -16 -time= 892.000 (fs) Energy= -92.31050 (Hartree) Temperature= 1480.783 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06978 3.55480 3.60228 -0.03992 0.01239 -0.08435 -770.23480 -736.78571 642.47090 0.01193 0.00000 0.00000 0.00000 - C 0.87553 4.41212 4.46770 0.00595 0.04627 0.02200 -491.04908 416.69615 1336.65714 -0.00155 0.00000 0.00000 0.00000 - C -0.14039 1.77100 1.73063 0.07483 0.00582 0.01839 890.73997 -537.27667 347.94236 -0.00515 0.00000 0.00000 0.00000 - C 0.86543 2.64770 2.61012 0.00544 -0.02236 0.03774 541.38078 748.12695 -2329.00277 -0.00787 0.00000 0.00000 0.00000 - C 1.74730 0.02933 1.84758 0.03352 -0.02144 -0.02543 1207.35136 500.10261 -1507.43688 0.00177 0.00000 0.00000 0.00000 - C 2.68259 0.88177 2.71516 -0.00736 0.04396 0.00773 1393.74045 -740.20838 273.39699 -0.00224 0.00000 0.00000 0.00000 - C 1.73818 1.80816 3.58501 0.03141 -0.01408 -0.00469 1129.09245 -687.58632 1147.27246 0.00584 0.00000 0.00000 0.00000 - C 2.65600 2.73852 4.47279 -0.02422 -0.00583 -0.04037 2334.50642 695.59055 978.05969 0.00242 0.00000 0.00000 0.00000 - C 1.79905 1.73886 -0.00223 -0.03053 0.01843 -0.01487 763.53977 -1133.54662 755.82133 -0.00786 0.00000 0.00000 0.00000 - C 2.63989 2.77222 0.81268 0.04577 -0.09506 0.04128 -1278.83443 1180.43344 -1410.27931 -0.00791 0.00000 0.00000 0.00000 - C 1.84437 3.52176 1.79477 -0.06448 0.04301 -0.00386 -542.23597 -752.18343 -423.12213 0.00424 0.00000 0.00000 0.00000 - C 2.67426 4.43406 2.67273 0.02578 -0.01902 0.01287 -271.87198 918.57202 -229.10655 0.00744 0.00000 0.00000 0.00000 - C 3.52594 1.80578 1.74045 -0.00887 -0.02254 0.00776 -1991.19543 -46.34512 -100.48834 -0.00472 0.00000 0.00000 0.00000 - C 4.45495 2.62342 2.62701 0.01074 0.00145 0.02384 -2353.76888 677.64006 172.52178 0.01137 0.00000 0.00000 0.00000 - C 3.68641 -0.01384 -0.01980 -0.06578 0.00399 0.02767 563.42606 41.76385 -55.84062 -0.01226 0.00000 0.00000 0.00000 - C 4.48071 0.87432 0.94312 0.00783 0.02455 -0.02641 -1124.58667 -544.99339 401.13398 0.00454 0.00000 0.00000 0.00000 -16 -time= 893.000 (fs) Energy= -92.30245 (Hartree) Temperature= 1402.293 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06043 3.54795 3.60522 -0.02186 0.02437 -0.08977 -935.30054 -685.44335 293.91370 0.01170 0.00000 0.00000 0.00000 - C 0.87086 4.41820 4.48198 0.01371 0.03148 0.00703 -466.48610 608.12858 1427.81096 -0.00304 0.00000 0.00000 0.00000 - C -0.12839 1.76587 1.73487 0.07129 0.01896 0.01667 1200.08521 -513.10691 424.14354 -0.00186 0.00000 0.00000 0.00000 - C 0.87107 2.65426 2.58839 0.00565 -0.03886 0.06345 563.85486 655.79509 -2172.78860 -0.01009 0.00000 0.00000 0.00000 - C 1.76076 0.03345 1.83146 0.02144 -0.02525 -0.00087 1345.90649 411.58110 -1612.40784 0.00196 0.00000 0.00000 0.00000 - C 2.69622 0.87618 2.71822 -0.02116 0.04404 0.00731 1363.29262 -558.31948 305.51916 0.00163 0.00000 0.00000 0.00000 - C 1.75077 1.80071 3.59629 0.02605 -0.00492 -0.01420 1258.94827 -745.69538 1128.06741 0.00424 0.00000 0.00000 0.00000 - C 2.67834 2.74524 4.48090 -0.03489 -0.01668 -0.04947 2234.32706 671.61745 811.31722 0.00244 0.00000 0.00000 0.00000 - C 1.80542 1.72829 0.00471 -0.04954 0.03438 -0.02259 637.26977 -1057.23520 694.52383 -0.00770 0.00000 0.00000 0.00000 - C 2.62899 2.78009 0.80028 0.04229 -0.10859 0.04977 -1089.62855 787.52697 -1239.42346 -0.00753 0.00000 0.00000 0.00000 - C 1.83628 3.51602 1.79038 -0.06078 0.05864 -0.00689 -808.86761 -574.25867 -438.88632 0.00455 0.00000 0.00000 0.00000 - C 2.67261 4.44246 2.67098 0.02764 -0.03342 0.01578 -165.31492 840.03403 -175.70101 0.00408 0.00000 0.00000 0.00000 - C 3.50566 1.80439 1.73976 0.00035 -0.01692 0.00950 -2027.88548 -139.40242 -68.21006 -0.00779 0.00000 0.00000 0.00000 - C 4.43185 2.63026 2.62973 0.03519 -0.00826 0.01095 -2309.40738 683.76611 271.25002 0.01195 0.00000 0.00000 0.00000 - C 3.68933 -0.01325 -0.01921 -0.07163 0.01130 0.02858 291.42931 58.38429 58.75002 -0.00989 0.00000 0.00000 0.00000 - C 4.46979 0.86989 0.94604 0.01630 0.02992 -0.02631 -1092.22301 -443.37220 292.12144 0.00534 0.00000 0.00000 0.00000 -16 -time= 894.000 (fs) Energy= -92.29194 (Hartree) Temperature= 1275.952 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05017 3.54210 3.60445 -0.00379 0.03393 -0.08942 -1025.68360 -584.72153 -76.96912 0.01097 0.00000 0.00000 0.00000 - C 0.86676 4.42559 4.49655 0.02165 0.01555 -0.00944 -409.83855 738.21273 1457.16105 -0.00415 0.00000 0.00000 0.00000 - C -0.11344 1.76152 1.73980 0.06505 0.03155 0.01527 1494.82953 -434.78032 493.35482 0.00155 0.00000 0.00000 0.00000 - C 0.87694 2.65921 2.56929 0.00451 -0.05202 0.08560 587.21860 495.07531 -1910.19136 -0.01091 0.00000 0.00000 0.00000 - C 1.77510 0.03652 1.81530 0.00901 -0.02665 0.02255 1434.51628 307.15041 -1615.73581 0.00274 0.00000 0.00000 0.00000 - C 2.70898 0.87242 2.72158 -0.03462 0.04178 0.00506 1275.77783 -376.27856 336.03181 0.00593 0.00000 0.00000 0.00000 - C 1.76444 1.79305 3.60698 0.02054 0.00369 -0.02203 1366.63836 -766.10281 1069.63282 0.00148 0.00000 0.00000 0.00000 - C 2.69924 2.75126 4.48697 -0.04326 -0.02790 -0.05588 2090.04070 602.60830 607.06223 0.00141 0.00000 0.00000 0.00000 - C 1.80974 1.71914 0.01073 -0.06447 0.04771 -0.02789 432.44180 -915.12488 601.40296 -0.00669 0.00000 0.00000 0.00000 - C 2.61985 2.78348 0.78995 0.03629 -0.11648 0.05631 -914.77735 338.52106 -1033.38304 -0.00690 0.00000 0.00000 0.00000 - C 1.82568 3.51270 1.78571 -0.05290 0.07009 -0.01091 -1060.17010 -331.87507 -467.09153 0.00474 0.00000 0.00000 0.00000 - C 2.67209 4.44948 2.66988 0.02765 -0.04486 0.01764 -51.04131 701.81632 -110.18530 0.00017 0.00000 0.00000 0.00000 - C 3.48540 1.80229 1.73948 0.01093 -0.01052 0.01134 -2026.43538 -209.42642 -28.66979 -0.01106 0.00000 0.00000 0.00000 - C 4.41021 2.63675 2.63289 0.05573 -0.01773 -0.00164 -2163.93504 649.56795 316.78013 0.01148 0.00000 0.00000 0.00000 - C 3.68928 -0.01220 -0.01744 -0.07510 0.01811 0.02809 -4.74465 105.05841 177.20022 -0.00658 0.00000 0.00000 0.00000 - C 4.45954 0.86669 0.94787 0.02274 0.03430 -0.02580 -1024.83712 -319.70090 183.59993 0.00582 0.00000 0.00000 0.00000 -16 -time= 895.000 (fs) Energy= -92.28162 (Hartree) Temperature= 1134.468 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03976 3.53765 3.59999 0.01253 0.03946 -0.08341 -1041.36326 -444.59951 -446.38661 0.00963 0.00000 0.00000 0.00000 - C 0.86356 4.43361 4.51073 0.02981 -0.00026 -0.02630 -320.31694 802.36489 1418.44399 -0.00471 0.00000 0.00000 0.00000 - C -0.09581 1.75848 1.74537 0.05611 0.04237 0.01458 1763.80559 -304.47015 556.80245 0.00482 0.00000 0.00000 0.00000 - C 0.88300 2.66201 2.55373 0.00284 -0.06066 0.10355 605.87970 279.85362 -1555.96601 -0.01032 0.00000 0.00000 0.00000 - C 1.78982 0.03849 1.80008 -0.00315 -0.02621 0.04328 1471.78878 196.82240 -1522.21645 0.00391 0.00000 0.00000 0.00000 - C 2.72030 0.87038 2.72515 -0.04711 0.03775 0.00102 1132.66311 -203.67356 357.24224 0.01045 0.00000 0.00000 0.00000 - C 1.77895 1.78554 3.61677 0.01479 0.01149 -0.02820 1451.58521 -750.98795 978.84814 -0.00247 0.00000 0.00000 0.00000 - C 2.71835 2.75613 4.49073 -0.04918 -0.03843 -0.05913 1911.19934 487.11529 376.32827 -0.00038 0.00000 0.00000 0.00000 - C 1.81140 1.71196 0.01559 -0.07499 0.05770 -0.03137 165.87605 -717.99300 486.39485 -0.00486 0.00000 0.00000 0.00000 - C 2.61220 2.78204 0.78195 0.02905 -0.11801 0.06051 -764.72728 -143.21565 -800.28723 -0.00622 0.00000 0.00000 0.00000 - C 1.81289 3.51228 1.78059 -0.04177 0.07625 -0.01527 -1278.89127 -42.22009 -511.90194 0.00487 0.00000 0.00000 0.00000 - C 2.67273 4.45464 2.66951 0.02577 -0.05242 0.01848 63.28330 516.20858 -36.95561 -0.00409 0.00000 0.00000 0.00000 - C 3.46559 1.79976 1.73966 0.02254 -0.00388 0.01303 -1981.22401 -253.06443 18.52398 -0.01382 0.00000 0.00000 0.00000 - C 4.39088 2.64251 2.63600 0.07139 -0.02574 -0.01233 -1933.50268 576.10224 310.28024 0.00951 0.00000 0.00000 0.00000 - C 3.68613 -0.01041 -0.01450 -0.07558 0.02344 0.02546 -315.24030 179.77269 293.62258 -0.00246 0.00000 0.00000 0.00000 - C 4.45024 0.86491 0.94865 0.02669 0.03774 -0.02496 -930.81534 -178.01536 77.22711 0.00616 0.00000 0.00000 0.00000 -16 -time= 896.000 (fs) Energy= -92.27398 (Hartree) Temperature= 1012.764 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02987 3.53484 3.59208 0.02583 0.03996 -0.07222 -989.49375 -281.61115 -790.95398 0.00775 0.00000 0.00000 0.00000 - C 0.86159 4.44162 4.52383 0.03779 -0.01491 -0.04254 -197.00302 801.12944 1309.98219 -0.00486 0.00000 0.00000 0.00000 - C -0.07585 1.75718 1.75155 0.04475 0.05014 0.01458 1995.85375 -129.44899 617.34661 0.00799 0.00000 0.00000 0.00000 - C 0.88918 2.66230 2.54246 0.00165 -0.06370 0.11679 617.67864 28.89852 -1127.54394 -0.00875 0.00000 0.00000 0.00000 - C 1.80441 0.03937 1.78665 -0.01455 -0.02481 0.06014 1458.84227 88.32002 -1343.01380 0.00479 0.00000 0.00000 0.00000 - C 2.72968 0.86991 2.72877 -0.05811 0.03262 -0.00462 937.96424 -47.72754 361.72982 0.01496 0.00000 0.00000 0.00000 - C 1.79408 1.77850 3.62540 0.00872 0.01818 -0.03263 1512.78765 -703.63218 862.54142 -0.00716 0.00000 0.00000 0.00000 - C 2.73543 2.75942 4.49206 -0.05281 -0.04741 -0.05881 1707.93537 328.07144 132.13159 -0.00238 0.00000 0.00000 0.00000 - C 1.80996 1.70716 0.01916 -0.08099 0.06379 -0.03367 -144.12038 -479.58714 356.95678 -0.00252 0.00000 0.00000 0.00000 - C 2.60575 2.77573 0.77645 0.02187 -0.11278 0.06192 -644.53974 -631.26775 -549.83937 -0.00561 0.00000 0.00000 0.00000 - C 1.79838 3.51501 1.77484 -0.02839 0.07633 -0.01886 -1451.50379 272.87247 -574.75744 0.00493 0.00000 0.00000 0.00000 - C 2.67443 4.45764 2.66990 0.02187 -0.05528 0.01839 169.88117 299.31062 39.71815 -0.00816 0.00000 0.00000 0.00000 - C 3.44671 1.79707 1.74039 0.03468 0.00255 0.01435 -1887.96963 -269.23782 72.65174 -0.01574 0.00000 0.00000 0.00000 - C 4.37450 2.64721 2.63859 0.08199 -0.03102 -0.01987 -1638.25402 469.51111 259.58035 0.00660 0.00000 0.00000 0.00000 - C 3.67985 -0.00764 -0.01051 -0.07272 0.02658 0.02027 -627.67775 276.52501 399.15923 0.00182 0.00000 0.00000 0.00000 - C 4.44203 0.86469 0.94839 0.02793 0.04028 -0.02401 -820.38100 -22.12609 -25.68936 0.00634 0.00000 0.00000 0.00000 -16 -time= 897.000 (fs) Energy= -92.27062 (Hartree) Temperature= 938.657 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02104 3.53367 3.58118 0.03555 0.03519 -0.05664 -882.58325 -116.53333 -1089.33787 0.00552 0.00000 0.00000 0.00000 - C 0.86119 4.44901 4.53518 0.04486 -0.02735 -0.05731 -40.61838 739.34444 1134.31700 -0.00468 0.00000 0.00000 0.00000 - C -0.05404 1.75796 1.75832 0.03137 0.05366 0.01499 2181.01238 77.72111 677.82625 0.01093 0.00000 0.00000 0.00000 - C 0.89543 2.65995 2.53601 0.00187 -0.06037 0.12495 624.63262 -234.61794 -644.47290 -0.00647 0.00000 0.00000 0.00000 - C 1.81840 0.03923 1.77571 -0.02460 -0.02318 0.07206 1398.81011 -14.39843 -1094.16897 0.00513 0.00000 0.00000 0.00000 - C 2.73666 0.87078 2.73220 -0.06706 0.02688 -0.01144 697.81849 87.02005 342.83024 0.01916 0.00000 0.00000 0.00000 - C 1.80957 1.77221 3.63268 0.00226 0.02356 -0.03544 1548.95727 -628.59699 727.84145 -0.01189 0.00000 0.00000 0.00000 - C 2.75033 2.76073 4.49095 -0.05439 -0.05393 -0.05459 1489.69768 131.91752 -110.80752 -0.00436 0.00000 0.00000 0.00000 - C 1.80517 1.70500 0.02134 -0.08246 0.06557 -0.03521 -478.83146 -215.95805 217.94309 0.00021 0.00000 0.00000 0.00000 - C 2.60021 2.76475 0.77351 0.01554 -0.10075 0.06025 -553.98712 -1097.69894 -293.63799 -0.00502 0.00000 0.00000 0.00000 - C 1.78269 3.52089 1.76832 -0.01383 0.07001 -0.02046 -1568.74766 588.32473 -652.52149 0.00500 0.00000 0.00000 0.00000 - C 2.67703 4.45834 2.67106 0.01590 -0.05329 0.01735 260.43067 70.62635 115.96657 -0.01181 0.00000 0.00000 0.00000 - C 3.42926 1.79448 1.74171 0.04681 0.00819 0.01519 -1744.45587 -258.83433 132.16682 -0.01679 0.00000 0.00000 0.00000 - C 4.36151 2.65062 2.64037 0.08764 -0.03292 -0.02364 -1299.14537 341.11349 177.64910 0.00289 0.00000 0.00000 0.00000 - C 3.67057 -0.00378 -0.00568 -0.06621 0.02694 0.01243 -928.21577 386.27900 483.17794 0.00580 0.00000 0.00000 0.00000 - C 4.43498 0.86613 0.94714 0.02654 0.04213 -0.02302 -704.77434 144.29132 -124.77172 0.00638 0.00000 0.00000 0.00000 -16 -time= 898.000 (fs) Energy= -92.27190 (Hartree) Temperature= 925.492 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01369 3.53396 3.56795 0.04169 0.02584 -0.03776 -735.55208 28.85702 -1323.38765 0.00317 0.00000 0.00000 0.00000 - C 0.86263 4.45528 4.54415 0.04995 -0.03685 -0.06975 144.91637 626.17675 897.51502 -0.00405 0.00000 0.00000 0.00000 - C -0.03093 1.76096 1.76572 0.01656 0.05194 0.01515 2310.76032 299.49138 739.95107 0.01317 0.00000 0.00000 0.00000 - C 0.90175 2.65511 2.53473 0.00402 -0.05026 0.12782 632.41979 -484.31318 -127.74562 -0.00358 0.00000 0.00000 0.00000 - C 1.83137 0.03812 1.76774 -0.03300 -0.02162 0.07876 1297.16729 -110.33488 -796.10120 0.00483 0.00000 0.00000 0.00000 - C 2.74087 0.87276 2.73515 -0.07341 0.02084 -0.01883 420.60646 198.07471 295.68581 0.02267 0.00000 0.00000 0.00000 - C 1.82515 1.76690 3.63849 -0.00456 0.02741 -0.03682 1558.35813 -531.26320 581.44344 -0.01607 0.00000 0.00000 0.00000 - C 2.76298 2.75982 4.48758 -0.05425 -0.05740 -0.04643 1264.86691 -91.14716 -336.38155 -0.00627 0.00000 0.00000 0.00000 - C 1.79698 1.70555 0.02207 -0.07961 0.06292 -0.03615 -819.69075 55.06074 72.51397 0.00302 0.00000 0.00000 0.00000 - C 2.59532 2.74961 0.77307 0.01022 -0.08262 0.05568 -489.69166 -1514.32190 -44.38535 -0.00448 0.00000 0.00000 0.00000 - C 1.76643 3.52967 1.76095 0.00107 0.05749 -0.01914 -1625.86298 877.71440 -736.97051 0.00492 0.00000 0.00000 0.00000 - C 2.68029 4.45684 2.67294 0.00789 -0.04670 0.01522 326.22282 -149.79858 187.83083 -0.01487 0.00000 0.00000 0.00000 - C 3.41375 1.79223 1.74366 0.05832 0.01254 0.01545 -1550.85146 -225.06692 195.09735 -0.01696 0.00000 0.00000 0.00000 - C 4.35214 2.65267 2.64117 0.08885 -0.03109 -0.02376 -936.74927 204.92730 80.04325 -0.00135 0.00000 0.00000 0.00000 - C 3.65855 0.00120 -0.00033 -0.05612 0.02437 0.00241 -1201.91802 497.55734 534.71206 0.00928 0.00000 0.00000 0.00000 - C 4.42903 0.86932 0.94494 0.02273 0.04329 -0.02213 -595.00186 318.38617 -219.82090 0.00657 0.00000 0.00000 0.00000 -16 -time= 899.000 (fs) Energy= -92.27685 (Hartree) Temperature= 968.948 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00805 3.53532 3.55316 0.04475 0.01325 -0.01689 -563.26861 135.65342 -1479.45097 0.00090 0.00000 0.00000 0.00000 - C 0.86615 4.46001 4.55024 0.05194 -0.04280 -0.07893 351.34168 473.81028 609.19607 -0.00302 0.00000 0.00000 0.00000 - C -0.00714 1.76610 1.77375 0.00121 0.04440 0.01414 2379.13304 514.21220 802.65901 0.01438 0.00000 0.00000 0.00000 - C 0.90824 2.64819 2.53874 0.00797 -0.03395 0.12536 648.94653 -692.13567 400.78838 -0.00043 0.00000 0.00000 0.00000 - C 1.84298 0.03613 1.76304 -0.03984 -0.02060 0.08011 1160.65121 -199.76846 -470.39413 0.00380 0.00000 0.00000 0.00000 - C 2.74204 0.87560 2.73733 -0.07650 0.01466 -0.02612 117.01052 284.19944 217.88940 0.02534 0.00000 0.00000 0.00000 - C 1.84055 1.76272 3.64278 -0.01205 0.02978 -0.03694 1539.41235 -417.95236 429.28600 -0.01932 0.00000 0.00000 0.00000 - C 2.77338 2.75654 4.48230 -0.05271 -0.05744 -0.03469 1040.47083 -328.49994 -528.26220 -0.00794 0.00000 0.00000 0.00000 - C 1.78549 1.70870 0.02130 -0.07254 0.05603 -0.03634 -1148.93883 315.16830 -76.86754 0.00561 0.00000 0.00000 0.00000 - C 2.59084 2.73105 0.77493 0.00573 -0.05964 0.04854 -447.53039 -1855.95711 185.90929 -0.00385 0.00000 0.00000 0.00000 - C 1.75022 3.54082 1.75279 0.01565 0.03973 -0.01439 -1621.53010 1115.39424 -816.04521 0.00444 0.00000 0.00000 0.00000 - C 2.68388 4.45342 2.67545 -0.00184 -0.03608 0.01187 358.73605 -342.91097 250.84362 -0.01688 0.00000 0.00000 0.00000 - C 3.40066 1.79050 1.74625 0.06846 0.01526 0.01509 -1309.81662 -173.24541 259.06480 -0.01654 0.00000 0.00000 0.00000 - C 4.34644 2.65343 2.64099 0.08617 -0.02584 -0.02072 -569.48533 76.36229 -18.10780 -0.00577 0.00000 0.00000 0.00000 - C 3.64421 0.00718 0.00512 -0.04291 0.01922 -0.00889 -1434.01796 598.30820 544.74845 0.01228 0.00000 0.00000 0.00000 - C 4.42402 0.87429 0.94183 0.01713 0.04386 -0.02131 -501.11437 497.36155 -311.25716 0.00698 0.00000 0.00000 0.00000 -16 -time= 900.000 (fs) Energy= -92.28362 (Hartree) Temperature= 1049.565 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00427 3.53722 3.53766 0.04531 -0.00075 0.00448 -378.38940 190.47148 -1549.23949 -0.00135 0.00000 0.00000 0.00000 - C 0.87181 4.46298 4.55307 0.05006 -0.04510 -0.08401 565.91837 296.88417 282.87788 -0.00173 0.00000 0.00000 0.00000 - C 0.01670 1.77308 1.78236 -0.01360 0.03128 0.01133 2383.95998 697.83406 861.12886 0.01474 0.00000 0.00000 0.00000 - C 0.91506 2.63986 2.54793 0.01313 -0.01269 0.11783 681.72296 -832.45990 919.13948 0.00242 0.00000 0.00000 0.00000 - C 1.85293 0.03328 1.76165 -0.04514 -0.02016 0.07634 995.75683 -284.90859 -139.14381 0.00204 0.00000 0.00000 0.00000 - C 2.74004 0.87905 2.73843 -0.07570 0.00831 -0.03241 -199.42233 344.84254 109.93914 0.02721 0.00000 0.00000 0.00000 - C 1.85544 1.75977 3.64555 -0.02035 0.03075 -0.03617 1489.42682 -294.76769 276.58765 -0.02153 0.00000 0.00000 0.00000 - C 2.78161 2.75088 4.47558 -0.04988 -0.05395 -0.02003 822.39726 -565.96072 -671.65951 -0.00920 0.00000 0.00000 0.00000 - C 1.77100 1.71417 0.01903 -0.06137 0.04538 -0.03550 -1449.02010 546.86612 -227.10391 0.00795 0.00000 0.00000 0.00000 - C 2.58660 2.71003 0.77880 0.00175 -0.03329 0.03941 -423.99830 -2102.51185 386.63002 -0.00305 0.00000 0.00000 0.00000 - C 1.73465 3.55362 1.74403 0.02965 0.01823 -0.00638 -1556.96804 1279.71561 -875.53254 0.00360 0.00000 0.00000 0.00000 - C 2.68739 4.44850 2.67845 -0.01275 -0.02233 0.00709 350.96828 -492.02625 299.96382 -0.01758 0.00000 0.00000 0.00000 - C 3.39039 1.78940 1.74947 0.07668 0.01632 0.01414 -1026.93907 -110.10170 321.48143 -0.01569 0.00000 0.00000 0.00000 - C 4.34431 2.65313 2.63995 0.08019 -0.01788 -0.01556 -213.37040 -30.42838 -103.74022 -0.01007 0.00000 0.00000 0.00000 - C 3.62809 0.01396 0.01020 -0.02745 0.01203 -0.02005 -1611.58920 677.80297 508.02176 0.01500 0.00000 0.00000 0.00000 - C 4.41972 0.88108 0.93784 0.01026 0.04362 -0.02040 -430.45366 678.74813 -399.35058 0.00725 0.00000 0.00000 0.00000 -16 -time= 901.000 (fs) Energy= -92.29004 (Hartree) Temperature= 1139.811 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00236 3.53909 3.52236 0.04386 -0.01427 0.02508 -191.26599 187.42917 -1530.75253 -0.00344 0.00000 0.00000 0.00000 - C 0.87953 4.46409 4.55243 0.04395 -0.04408 -0.08448 772.70652 110.45833 -64.48811 -0.00018 0.00000 0.00000 0.00000 - C 0.03997 1.78135 1.79144 -0.02709 0.01354 0.00645 2327.51411 827.21577 907.93141 0.01422 0.00000 0.00000 0.00000 - C 0.92241 2.63101 2.56200 0.01845 0.01119 0.10581 735.81320 -884.87867 1406.29086 0.00497 0.00000 0.00000 0.00000 - C 1.86102 0.02960 1.76341 -0.04902 -0.02022 0.06798 808.92758 -368.19458 176.47111 -0.00029 0.00000 0.00000 0.00000 - C 2.73492 0.88284 2.73819 -0.07048 0.00170 -0.03694 -512.60303 379.25532 -24.10899 0.02828 0.00000 0.00000 0.00000 - C 1.86949 1.75810 3.64682 -0.02951 0.03040 -0.03450 1405.08558 -167.57233 127.02631 -0.02278 0.00000 0.00000 0.00000 - C 2.78777 2.74299 4.46804 -0.04581 -0.04711 -0.00348 615.95824 -788.96318 -754.49148 -0.01017 0.00000 0.00000 0.00000 - C 1.75397 1.72152 0.01529 -0.04640 0.03193 -0.03344 -1702.96468 734.57052 -373.90430 0.01002 0.00000 0.00000 0.00000 - C 2.58243 2.68763 0.78429 -0.00196 -0.00559 0.02897 -416.96304 -2240.10318 549.55062 -0.00236 0.00000 0.00000 0.00000 - C 1.72030 3.56717 1.73501 0.04277 -0.00477 0.00408 -1434.57788 1355.16750 -901.93969 0.00274 0.00000 0.00000 0.00000 - C 2.69037 4.44265 2.68174 -0.02405 -0.00662 0.00074 298.03833 -584.28466 329.24784 -0.01712 0.00000 0.00000 0.00000 - C 3.38329 1.78897 1.75327 0.08243 0.01581 0.01247 -710.12135 -42.57300 379.90800 -0.01446 0.00000 0.00000 0.00000 - C 4.34549 2.65208 2.63827 0.07139 -0.00799 -0.00934 117.97886 -104.27381 -168.11522 -0.01393 0.00000 0.00000 0.00000 - C 3.61084 0.02123 0.01445 -0.01081 0.00356 -0.02974 -1725.29279 727.59164 425.09573 0.01746 0.00000 0.00000 0.00000 - C 4.41584 0.88967 0.93300 0.00302 0.04219 -0.01921 -388.23367 859.15516 -483.72159 0.00702 0.00000 0.00000 0.00000 -16 -time= 902.000 (fs) Energy= -92.29442 (Hartree) Temperature= 1213.133 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00225 3.54038 3.50808 0.04058 -0.02571 0.04357 -10.12535 128.51583 -1427.17882 -0.00510 0.00000 0.00000 0.00000 - C 0.88908 4.46337 4.54829 0.03383 -0.04045 -0.08036 954.21284 -71.71214 -413.87134 0.00188 0.00000 0.00000 0.00000 - C 0.06213 1.79018 1.80078 -0.03840 -0.00693 0.00005 2215.34069 883.27771 934.49040 0.01230 0.00000 0.00000 0.00000 - C 0.93053 2.62263 2.58043 0.02275 0.03500 0.08997 811.89628 -838.53457 1843.63500 0.00726 0.00000 0.00000 0.00000 - C 1.86708 0.02508 1.76799 -0.05158 -0.02063 0.05565 606.04600 -451.70219 457.41085 -0.00284 0.00000 0.00000 0.00000 - C 2.72688 0.88670 2.73642 -0.06070 -0.00519 -0.03918 -804.19087 386.35640 -176.94370 0.02837 0.00000 0.00000 0.00000 - C 1.88232 1.75768 3.64666 -0.03928 0.02890 -0.03209 1282.90159 -41.81422 -15.75104 -0.02324 0.00000 0.00000 0.00000 - C 2.79203 2.73315 4.46035 -0.04039 -0.03740 0.01371 426.37342 -983.63432 -768.97850 -0.01085 0.00000 0.00000 0.00000 - C 1.73502 1.73018 0.01016 -0.02824 0.01676 -0.02999 -1894.99491 866.65822 -512.27496 0.01176 0.00000 0.00000 0.00000 - C 2.57818 2.66499 0.79098 -0.00548 0.02136 0.01793 -425.26061 -2263.13539 669.20897 -0.00197 0.00000 0.00000 0.00000 - C 1.70772 3.58053 1.72616 0.05454 -0.02703 0.01563 -1257.92797 1335.55430 -885.17986 0.00222 0.00000 0.00000 0.00000 - C 2.69235 4.43654 2.68506 -0.03493 0.00982 -0.00716 198.39753 -611.54759 332.19987 -0.01560 0.00000 0.00000 0.00000 - C 3.37959 1.78920 1.75758 0.08527 0.01406 0.01010 -369.49808 22.86652 431.33074 -0.01289 0.00000 0.00000 0.00000 - C 4.34962 2.65071 2.63620 0.06022 0.00293 -0.00306 412.94602 -137.22385 -206.83617 -0.01707 0.00000 0.00000 0.00000 - C 3.59314 0.02866 0.01747 0.00587 -0.00540 -0.03676 -1770.19107 742.40298 302.00374 0.01955 0.00000 0.00000 0.00000 - C 4.41208 0.90001 0.92737 -0.00367 0.03917 -0.01749 -375.92549 1033.67233 -563.26517 0.00623 0.00000 0.00000 0.00000 -16 -time= 903.000 (fs) Energy= -92.29589 (Hartree) Temperature= 1252.147 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00383 3.54060 3.49561 0.03555 -0.03388 0.05925 157.57006 22.39949 -1247.17585 -0.00648 0.00000 0.00000 0.00000 - C 0.90002 4.46098 4.54083 0.02050 -0.03527 -0.07208 1093.99907 -238.76690 -746.24045 0.00432 0.00000 0.00000 0.00000 - C 0.08269 1.79873 1.81013 -0.04669 -0.02759 -0.00663 2056.46044 854.80253 934.57259 0.00946 0.00000 0.00000 0.00000 - C 0.93959 2.61569 2.60259 0.02500 0.05600 0.07091 905.86977 -693.63540 2215.48376 0.00923 0.00000 0.00000 0.00000 - C 1.87101 0.01971 1.77486 -0.05283 -0.02111 0.04028 392.66997 -536.80405 687.38096 -0.00516 0.00000 0.00000 0.00000 - C 2.71632 0.89036 2.73303 -0.04659 -0.01218 -0.03878 -1055.27090 365.10275 -339.08398 0.02744 0.00000 0.00000 0.00000 - C 1.89353 1.75846 3.64518 -0.04921 0.02641 -0.02883 1120.40420 77.86478 -148.55887 -0.02289 0.00000 0.00000 0.00000 - C 2.79462 2.72177 4.45323 -0.03368 -0.02564 0.03009 259.28233 -1138.07183 -712.43609 -0.01125 0.00000 0.00000 0.00000 - C 1.71490 1.73954 0.00380 -0.00770 0.00100 -0.02518 -2011.86112 936.12957 -636.41377 0.01317 0.00000 0.00000 0.00000 - C 2.57370 2.64325 0.79841 -0.00843 0.04584 0.00692 -448.02000 -2174.64083 743.20749 -0.00160 0.00000 0.00000 0.00000 - C 1.69740 3.59277 1.71795 0.06427 -0.04631 0.02681 -1032.52975 1223.99575 -820.69939 0.00185 0.00000 0.00000 0.00000 - C 2.69289 4.43083 2.68809 -0.04438 0.02578 -0.01630 53.85743 -570.73506 302.47229 -0.01309 0.00000 0.00000 0.00000 - C 3.37942 1.79001 1.76231 0.08486 0.01148 0.00696 -17.04181 81.18645 472.95582 -0.01139 0.00000 0.00000 0.00000 - C 4.35624 2.64946 2.63401 0.04692 0.01412 0.00248 661.83429 -124.91930 -219.63661 -0.01909 0.00000 0.00000 0.00000 - C 3.57568 0.03586 0.01897 0.02145 -0.01412 -0.04050 -1746.00792 720.28602 149.88520 0.02061 0.00000 0.00000 0.00000 - C 4.40816 0.91197 0.92101 -0.00876 0.03412 -0.01491 -391.21607 1195.80604 -635.71313 0.00488 0.00000 0.00000 0.00000 -16 -time= 904.000 (fs) Energy= -92.29455 (Hartree) Temperature= 1252.187 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00688 3.53943 3.48559 0.02883 -0.03820 0.07175 304.50010 -117.32947 -1002.31976 -0.00788 0.00000 0.00000 0.00000 - C 0.91180 4.45714 4.53038 0.00510 -0.02963 -0.06060 1178.68381 -384.22426 -1044.39478 0.00687 0.00000 0.00000 0.00000 - C 0.10133 1.80614 1.81920 -0.05170 -0.04595 -0.01236 1863.33611 741.07653 907.03381 0.00642 0.00000 0.00000 0.00000 - C 0.94968 2.61108 2.62767 0.02418 0.07205 0.04897 1009.17219 -461.75840 2508.56148 0.01068 0.00000 0.00000 0.00000 - C 1.87275 0.01347 1.78340 -0.05269 -0.02144 0.02285 174.15413 -623.75210 853.79775 -0.00687 0.00000 0.00000 0.00000 - C 2.70384 0.89351 2.72803 -0.02893 -0.01892 -0.03573 -1247.98373 315.10281 -499.55401 0.02571 0.00000 0.00000 0.00000 - C 1.90269 1.76033 3.64250 -0.05859 0.02312 -0.02478 916.89312 187.40672 -267.89951 -0.02183 0.00000 0.00000 0.00000 - C 2.79582 2.70933 4.44734 -0.02601 -0.01286 0.04444 119.94516 -1243.73000 -588.13483 -0.01130 0.00000 0.00000 0.00000 - C 1.69446 1.74895 -0.00361 0.01436 -0.01425 -0.01920 -2043.78617 940.62692 -740.66058 0.01438 0.00000 0.00000 0.00000 - C 2.56887 2.62340 0.80613 -0.01024 0.06657 -0.00313 -482.95726 -1984.77567 771.68233 -0.00121 0.00000 0.00000 0.00000 - C 1.68973 3.60310 1.71085 0.07122 -0.06074 0.03641 -766.86148 1032.88291 -709.95814 0.00136 0.00000 0.00000 0.00000 - C 2.69160 4.42619 2.69044 -0.05161 0.04006 -0.02614 -129.70974 -463.79934 234.94007 -0.00972 0.00000 0.00000 0.00000 - C 3.38276 1.79130 1.76732 0.08099 0.00861 0.00290 333.75924 129.01429 501.59089 -0.01021 0.00000 0.00000 0.00000 - C 4.36480 2.64880 2.63191 0.03180 0.02495 0.00686 855.75317 -66.19907 -209.52436 -0.01976 0.00000 0.00000 0.00000 - C 3.55911 0.04248 0.01879 0.03478 -0.02186 -0.04065 -1657.38279 662.24128 -17.68749 0.02044 0.00000 0.00000 0.00000 - C 4.40389 0.92534 0.91404 -0.01158 0.02666 -0.01133 -427.51586 1337.21687 -697.47287 0.00295 0.00000 0.00000 0.00000 -16 -time= 905.000 (fs) Energy= -92.29125 (Hartree) Temperature= 1219.835 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01111 3.53668 3.47853 0.02060 -0.03859 0.08092 423.73436 -274.77901 -705.74189 -0.00905 0.00000 0.00000 0.00000 - C 0.92380 4.45208 4.51743 -0.01102 -0.02458 -0.04688 1199.79478 -506.24224 -1295.00949 0.00948 0.00000 0.00000 0.00000 - C 0.11782 1.81165 1.82776 -0.05341 -0.06017 -0.01624 1649.58755 551.55673 855.87913 0.00304 0.00000 0.00000 0.00000 - C 0.96078 2.60944 2.65478 0.02008 0.08202 0.02475 1109.15980 -163.40539 2710.94228 0.01162 0.00000 0.00000 0.00000 - C 1.87232 0.00635 1.79288 -0.05095 -0.02132 0.00441 -43.66256 -711.90330 948.18577 -0.00779 0.00000 0.00000 0.00000 - C 2.69017 0.89588 2.72156 -0.00901 -0.02484 -0.03031 -1367.59047 237.33937 -647.35796 0.02328 0.00000 0.00000 0.00000 - C 1.90944 1.76317 3.63879 -0.06647 0.01921 -0.01988 674.69350 283.47595 -370.40562 -0.01996 0.00000 0.00000 0.00000 - C 2.79595 2.69637 4.44330 -0.01792 -0.00022 0.05567 12.43915 -1296.44058 -404.47558 -0.01085 0.00000 0.00000 0.00000 - C 1.67462 1.75777 -0.01181 0.03673 -0.02788 -0.01238 -1984.40171 882.20187 -820.10406 0.01531 0.00000 0.00000 0.00000 - C 2.56362 2.60631 0.81372 -0.01037 0.08251 -0.01137 -525.25117 -1709.06372 758.66615 -0.00136 0.00000 0.00000 0.00000 - C 1.68500 3.61092 1.70526 0.07469 -0.06921 0.04368 -472.38355 782.23573 -559.50468 0.00085 0.00000 0.00000 0.00000 - C 2.68816 4.42321 2.69171 -0.05578 0.05153 -0.03576 -343.07076 -297.71483 126.80668 -0.00594 0.00000 0.00000 0.00000 - C 3.38944 1.79295 1.77246 0.07365 0.00598 -0.00202 668.62838 165.08783 513.53331 -0.00927 0.00000 0.00000 0.00000 - C 4.37467 2.64918 2.63010 0.01544 0.03474 0.00991 987.25740 37.41465 -181.23337 -0.01912 0.00000 0.00000 0.00000 - C 3.54397 0.04821 0.01693 0.04498 -0.02794 -0.03755 -1513.56588 572.32718 -185.81102 0.01928 0.00000 0.00000 0.00000 - C 4.39914 0.93982 0.90659 -0.01155 0.01678 -0.00683 -475.36882 1447.90978 -744.36965 0.00048 0.00000 0.00000 0.00000 -16 -time= 906.000 (fs) Energy= -92.28714 (Hartree) Temperature= 1169.104 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01620 3.53234 3.47482 0.01115 -0.03532 0.08700 508.98084 -433.79982 -371.21859 -0.00962 0.00000 0.00000 0.00000 - C 0.93534 4.44601 4.50254 -0.02665 -0.02055 -0.03187 1154.32377 -607.34394 -1488.86878 0.01179 0.00000 0.00000 0.00000 - C 0.13211 1.81469 1.83565 -0.05242 -0.06908 -0.01797 1428.85818 303.29861 788.69147 -0.00034 0.00000 0.00000 0.00000 - C 0.97270 2.61120 2.68291 0.01314 0.08561 -0.00136 1192.25282 176.21349 2813.23412 0.01173 0.00000 0.00000 0.00000 - C 1.86977 -0.00164 1.80255 -0.04734 -0.02046 -0.01395 -254.23664 -799.55536 966.40146 -0.00789 0.00000 0.00000 0.00000 - C 2.67612 0.89723 2.71383 0.01147 -0.02937 -0.02302 -1404.75265 135.15003 -772.70915 0.02033 0.00000 0.00000 0.00000 - C 1.91344 1.76680 3.63427 -0.07186 0.01480 -0.01405 399.94843 363.39111 -452.63859 -0.01704 0.00000 0.00000 0.00000 - C 2.79533 2.68340 4.44156 -0.01004 0.01111 0.06314 -61.57053 -1296.85242 -174.33836 -0.01030 0.00000 0.00000 0.00000 - C 1.65629 1.76545 -0.02052 0.05793 -0.03900 -0.00543 -1832.44683 767.44804 -871.30815 0.01563 0.00000 0.00000 0.00000 - C 2.55794 2.59264 0.82083 -0.00827 0.09288 -0.01712 -568.03391 -1367.39699 711.64158 -0.00209 0.00000 0.00000 0.00000 - C 1.68337 3.61589 1.70147 0.07447 -0.07152 0.04833 -163.50366 496.60835 -378.93173 0.00052 0.00000 0.00000 0.00000 - C 2.68243 4.42237 2.69150 -0.05619 0.05931 -0.04418 -573.62182 -84.15046 -21.08809 -0.00210 0.00000 0.00000 0.00000 - C 3.39918 1.79486 1.77751 0.06305 0.00400 -0.00768 973.20462 190.34173 505.14396 -0.00834 0.00000 0.00000 0.00000 - C 4.38518 2.65099 2.62870 -0.00159 0.04264 0.01184 1051.16731 181.55263 -140.28075 -0.01718 0.00000 0.00000 0.00000 - C 3.53069 0.05278 0.01352 0.05166 -0.03170 -0.03201 -1327.51499 457.30202 -341.09116 0.01733 0.00000 0.00000 0.00000 - C 4.39391 0.95499 0.89887 -0.00862 0.00471 -0.00171 -523.05496 1517.79300 -772.63924 -0.00243 0.00000 0.00000 0.00000 -16 -time= 907.000 (fs) Energy= -92.28339 (Hartree) Temperature= 1115.678 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02175 3.52655 3.47471 0.00090 -0.02903 0.09007 555.10755 -579.33975 -11.51908 -0.00918 0.00000 0.00000 0.00000 - C 0.94579 4.43909 4.48634 -0.04083 -0.01773 -0.01627 1044.17503 -691.82409 -1620.64016 0.01332 0.00000 0.00000 0.00000 - C 0.14423 1.81487 1.84279 -0.04975 -0.07243 -0.01794 1212.16545 18.17727 714.41539 -0.00371 0.00000 0.00000 0.00000 - C 0.98516 2.61651 2.71099 0.00421 0.08312 -0.02814 1246.62919 530.69156 2807.60506 0.01097 0.00000 0.00000 0.00000 - C 1.86527 -0.01048 1.81163 -0.04175 -0.01861 -0.03122 -449.93621 -883.66249 908.75483 -0.00740 0.00000 0.00000 0.00000 - C 2.66255 0.89737 2.70515 0.03081 -0.03209 -0.01454 -1357.28908 14.21183 -867.87413 0.01719 0.00000 0.00000 0.00000 - C 1.91447 1.77105 3.62916 -0.07378 0.01020 -0.00734 102.88284 425.07578 -510.72719 -0.01342 0.00000 0.00000 0.00000 - C 2.79430 2.67090 4.44242 -0.00311 0.02028 0.06662 -103.05962 -1250.42140 86.74519 -0.00955 0.00000 0.00000 0.00000 - C 1.64036 1.77151 -0.02946 0.07645 -0.04663 0.00084 -1592.90930 606.72293 -893.76506 0.01519 0.00000 0.00000 0.00000 - C 2.55191 2.58281 0.82724 -0.00372 0.09751 -0.02007 -602.21267 -982.87982 640.86131 -0.00333 0.00000 0.00000 0.00000 - C 1.68481 3.61790 1.69968 0.07058 -0.06800 0.05050 144.41636 201.41757 -179.08823 0.00032 0.00000 0.00000 0.00000 - C 2.67437 4.42399 2.68946 -0.05246 0.06277 -0.05034 -805.92297 161.59129 -203.72543 0.00159 0.00000 0.00000 0.00000 - C 3.41151 1.79693 1.78225 0.04969 0.00288 -0.01375 1233.90673 207.36345 473.39036 -0.00705 0.00000 0.00000 0.00000 - C 4.39563 2.65457 2.62778 -0.01826 0.04776 0.01293 1044.62383 358.37215 -91.33866 -0.01429 0.00000 0.00000 0.00000 - C 3.51956 0.05605 0.00879 0.05447 -0.03269 -0.02490 -1113.89307 326.73243 -473.41418 0.01482 0.00000 0.00000 0.00000 - C 4.38832 0.97037 0.89107 -0.00323 -0.00891 0.00338 -558.68406 1537.77129 -779.68002 -0.00546 0.00000 0.00000 0.00000 -16 -time= 908.000 (fs) Energy= -92.28080 (Hartree) Temperature= 1072.978 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02734 3.51956 3.47831 -0.00977 -0.02025 0.09013 558.77462 -698.96879 360.93683 -0.00769 0.00000 0.00000 0.00000 - C 0.95454 4.43144 4.46946 -0.05279 -0.01607 -0.00069 875.30060 -764.70649 -1687.86124 0.01387 0.00000 0.00000 0.00000 - C 0.15430 1.81206 1.84919 -0.04651 -0.07058 -0.01699 1006.43078 -280.87701 640.30014 -0.00717 0.00000 0.00000 0.00000 - C 0.99780 2.62526 2.73790 -0.00581 0.07511 -0.05387 1263.96412 874.76146 2691.30780 0.00974 0.00000 0.00000 0.00000 - C 1.85905 -0.02008 1.81943 -0.03412 -0.01532 -0.04645 -622.62362 -960.17591 779.72145 -0.00638 0.00000 0.00000 0.00000 - C 2.65025 0.89619 2.69587 0.04762 -0.03282 -0.00536 -1229.95172 -118.05028 -927.94273 0.01409 0.00000 0.00000 0.00000 - C 1.91245 1.77573 3.62375 -0.07156 0.00543 0.00014 -202.23024 467.64243 -541.02396 -0.00957 0.00000 0.00000 0.00000 - C 2.79314 2.65924 4.44605 0.00238 0.02675 0.06606 -115.95884 -1166.14342 362.24546 -0.00862 0.00000 0.00000 0.00000 - C 1.62760 1.77566 -0.03836 0.09083 -0.05020 0.00576 -1276.89032 414.32766 -890.26176 0.01399 0.00000 0.00000 0.00000 - C 2.54574 2.57701 0.83282 0.00324 0.09670 -0.02030 -617.65122 -579.29663 557.91126 -0.00501 0.00000 0.00000 0.00000 - C 1.68918 3.61711 1.69998 0.06327 -0.05939 0.05037 436.15543 -79.33539 29.73751 0.00022 0.00000 0.00000 0.00000 - C 2.66414 4.42820 2.68534 -0.04442 0.06163 -0.05340 -1022.87494 421.54308 -411.81077 0.00472 0.00000 0.00000 0.00000 - C 3.42591 1.79913 1.78641 0.03418 0.00265 -0.01972 1439.30055 219.69979 416.58802 -0.00534 0.00000 0.00000 0.00000 - C 4.40532 2.66014 2.62740 -0.03369 0.04930 0.01367 969.08416 556.25864 -37.82757 -0.01091 0.00000 0.00000 0.00000 - C 3.51067 0.05797 0.00302 0.05347 -0.03075 -0.01712 -888.73230 191.99031 -576.34319 0.01217 0.00000 0.00000 0.00000 - C 4.38260 0.98538 0.88341 0.00398 -0.02332 0.00774 -572.09707 1501.33054 -765.67724 -0.00810 0.00000 0.00000 0.00000 -16 -time= 909.000 (fs) Energy= -92.27973 (Hartree) Temperature= 1048.876 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03252 3.51174 3.48565 -0.02035 -0.00973 0.08690 518.30751 -782.40260 733.59205 -0.00504 0.00000 0.00000 0.00000 - C 0.96111 4.42313 4.45255 -0.06173 -0.01517 0.01421 656.96892 -830.84758 -1690.69247 0.01346 0.00000 0.00000 0.00000 - C 0.16244 1.80634 1.85489 -0.04358 -0.06415 -0.01614 814.04614 -572.40779 570.04959 -0.01075 0.00000 0.00000 0.00000 - C 1.01020 2.63711 2.76259 -0.01613 0.06250 -0.07716 1239.86476 1185.59695 2468.60057 0.00779 0.00000 0.00000 0.00000 - C 1.85141 -0.03031 1.82531 -0.02462 -0.01032 -0.05876 -763.78358 -1023.22737 587.70075 -0.00500 0.00000 0.00000 0.00000 - C 2.63992 0.89366 2.68637 0.06071 -0.03172 0.00375 -1033.13714 -253.44338 -950.09773 0.01126 0.00000 0.00000 0.00000 - C 1.90747 1.78063 3.61834 -0.06492 0.00061 0.00800 -498.18447 490.38577 -540.44361 -0.00562 0.00000 0.00000 0.00000 - C 2.79208 2.64868 4.45240 0.00609 0.03040 0.06165 -106.18476 -1055.24976 635.36792 -0.00760 0.00000 0.00000 0.00000 - C 1.61858 1.77773 -0.04703 0.10008 -0.04922 0.00906 -901.42592 207.05186 -866.44189 0.01194 0.00000 0.00000 0.00000 - C 2.53969 2.57522 0.83756 0.01231 0.09091 -0.01815 -604.33229 -179.21652 474.00255 -0.00693 0.00000 0.00000 0.00000 - C 1.69615 3.61386 1.70236 0.05301 -0.04677 0.04811 697.66552 -324.61228 237.98892 0.00050 0.00000 0.00000 0.00000 - C 2.65207 4.43497 2.67901 -0.03230 0.05591 -0.05287 -1206.61245 676.66088 -632.59108 0.00717 0.00000 0.00000 0.00000 - C 3.44171 1.80144 1.78976 0.01735 0.00322 -0.02503 1580.54682 230.96468 335.07021 -0.00342 0.00000 0.00000 0.00000 - C 4.41361 2.66774 2.62759 -0.04682 0.04639 0.01437 829.72645 760.37815 18.69652 -0.00743 0.00000 0.00000 0.00000 - C 3.50399 0.05862 -0.00345 0.04907 -0.02607 -0.00914 -667.76141 65.14946 -647.12844 0.00968 0.00000 0.00000 0.00000 - C 4.37704 0.99944 0.87608 0.01217 -0.03768 0.01084 -555.70411 1405.21952 -733.67384 -0.01000 0.00000 0.00000 0.00000 -16 -time= 910.000 (fs) Energy= -92.27997 (Hartree) Temperature= 1044.049 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03687 3.50351 3.49658 -0.03049 0.00181 0.08017 434.07414 -822.42224 1092.98021 -0.00096 0.00000 0.00000 0.00000 - C 0.96512 4.41420 4.43623 -0.06706 -0.01466 0.02791 401.66791 -893.33383 -1631.83503 0.01237 0.00000 0.00000 0.00000 - C 0.16877 1.79796 1.85993 -0.04146 -0.05404 -0.01594 633.77538 -837.39571 503.40217 -0.01488 0.00000 0.00000 0.00000 - C 1.02193 2.65156 2.78409 -0.02591 0.04685 -0.09627 1173.07383 1444.25303 2149.67308 0.00522 0.00000 0.00000 0.00000 - C 1.84275 -0.04097 1.82876 -0.01357 -0.00344 -0.06758 -865.64342 -1065.65182 344.84046 -0.00357 0.00000 0.00000 0.00000 - C 2.63209 0.88981 2.67703 0.06941 -0.02907 0.01244 -782.22417 -384.34611 -934.51496 0.00862 0.00000 0.00000 0.00000 - C 1.89980 1.78556 3.61327 -0.05408 -0.00431 0.01578 -766.69755 493.11735 -507.26115 -0.00173 0.00000 0.00000 0.00000 - C 2.79127 2.63939 4.46130 0.00794 0.03143 0.05374 -81.10334 -929.32063 890.36955 -0.00645 0.00000 0.00000 0.00000 - C 1.61370 1.77777 -0.05531 0.10346 -0.04381 0.01092 -487.71545 3.76203 -828.88639 0.00922 0.00000 0.00000 0.00000 - C 2.53416 2.57719 0.84155 0.02282 0.08085 -0.01420 -553.51804 196.87970 399.05634 -0.00901 0.00000 0.00000 0.00000 - C 1.70532 3.60868 1.70673 0.04029 -0.03129 0.04382 916.73832 -517.77624 436.99166 0.00133 0.00000 0.00000 0.00000 - C 2.63867 4.44405 2.67050 -0.01667 0.04605 -0.04872 -1340.24121 908.05273 -851.08862 0.00898 0.00000 0.00000 0.00000 - C 3.45823 1.80388 1.79208 0.00017 0.00423 -0.02897 1652.18876 244.51619 231.68521 -0.00126 0.00000 0.00000 0.00000 - C 4.41997 2.67726 2.62837 -0.05672 0.03889 0.01527 636.04381 952.39137 78.19767 -0.00423 0.00000 0.00000 0.00000 - C 3.49934 0.05819 -0.01030 0.04194 -0.01927 -0.00116 -464.95880 -42.39251 -684.84401 0.00747 0.00000 0.00000 0.00000 - C 4.37199 1.01193 0.86919 0.02031 -0.05105 0.01249 -505.46016 1249.66670 -688.76618 -0.01112 0.00000 0.00000 0.00000 -16 -time= 911.000 (fs) Energy= -92.28088 (Hartree) Temperature= 1052.874 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03994 3.49537 3.51083 -0.03957 0.01354 0.06955 307.90472 -814.73581 1424.52730 0.00384 0.00000 0.00000 0.00000 - C 0.96637 4.40466 4.42107 -0.06852 -0.01383 0.04019 124.31557 -953.73586 -1516.36810 0.01121 0.00000 0.00000 0.00000 - C 0.17340 1.78736 1.86430 -0.04031 -0.04117 -0.01692 462.25550 -1060.62804 437.59738 -0.01983 0.00000 0.00000 0.00000 - C 1.03259 2.66794 2.80160 -0.03469 0.02959 -0.10972 1065.85005 1638.17004 1751.70259 0.00324 0.00000 0.00000 0.00000 - C 1.83353 -0.05176 1.82941 -0.00158 0.00518 -0.07254 -921.84435 -1079.64841 65.50969 -0.00247 0.00000 0.00000 0.00000 - C 2.62714 0.88477 2.66820 0.07345 -0.02524 0.02021 -495.33323 -504.30552 -883.02147 0.00615 0.00000 0.00000 0.00000 - C 1.88989 1.79032 3.60885 -0.03987 -0.00909 0.02254 -990.38156 475.52351 -441.92441 0.00168 0.00000 0.00000 0.00000 - C 2.79078 2.63140 4.47243 0.00805 0.03043 0.04287 -48.38027 -799.15891 1112.64527 -0.00516 0.00000 0.00000 0.00000 - C 1.61310 1.77599 -0.06315 0.10084 -0.03442 0.01174 -60.04941 -177.16823 -783.66993 0.00607 0.00000 0.00000 0.00000 - C 2.52957 2.58250 0.84496 0.03404 0.06736 -0.00913 -459.25638 531.38217 340.43656 -0.01102 0.00000 0.00000 0.00000 - C 1.71615 3.60221 1.71291 0.02566 -0.01419 0.03753 1083.21022 -646.93301 618.23982 0.00271 0.00000 0.00000 0.00000 - C 2.62458 4.45504 2.65998 0.00165 0.03281 -0.04125 -1409.26414 1098.67169 -1052.45722 0.01025 0.00000 0.00000 0.00000 - C 3.47476 1.80651 1.79320 -0.01640 0.00539 -0.03116 1652.77722 262.22210 111.99339 0.00088 0.00000 0.00000 0.00000 - C 4.42399 2.68840 2.62979 -0.06278 0.02713 0.01623 401.42741 1113.40539 141.43002 -0.00153 0.00000 0.00000 0.00000 - C 3.49642 0.05698 -0.01719 0.03311 -0.01115 0.00669 -291.64348 -121.86452 -689.57575 0.00552 0.00000 0.00000 0.00000 - C 4.36777 1.02232 0.86282 0.02755 -0.06259 0.01279 -421.58788 1038.80342 -637.06515 -0.01153 0.00000 0.00000 0.00000 -16 -time= 912.000 (fs) Energy= -92.28164 (Hartree) Temperature= 1065.280 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04139 3.48778 3.52795 -0.04703 0.02442 0.05500 144.14882 -758.69300 1712.19343 0.00862 0.00000 0.00000 0.00000 - C 0.96478 4.39455 4.40757 -0.06601 -0.01184 0.05090 -159.16078 -1010.84942 -1350.09397 0.01037 0.00000 0.00000 0.00000 - C 0.17635 1.77505 1.86798 -0.03988 -0.02656 -0.01912 295.42899 -1230.79579 367.72151 -0.02532 0.00000 0.00000 0.00000 - C 1.04181 2.68554 2.81458 -0.04231 0.01151 -0.11671 922.24632 1760.59646 1298.13866 0.00218 0.00000 0.00000 0.00000 - C 1.82425 -0.06235 1.82707 0.01033 0.01499 -0.07331 -928.54862 -1058.17607 -234.29865 -0.00176 0.00000 0.00000 0.00000 - C 2.62522 0.87869 2.66020 0.07286 -0.02062 0.02678 -191.81606 -608.60767 -799.36425 0.00374 0.00000 0.00000 0.00000 - C 1.87834 1.79470 3.60537 -0.02347 -0.01358 0.02752 -1155.38866 437.99078 -348.63997 0.00462 0.00000 0.00000 0.00000 - C 2.79063 2.62467 4.48533 0.00680 0.02791 0.02962 -15.24818 -673.28437 1290.00269 -0.00400 0.00000 0.00000 0.00000 - C 1.61667 1.77280 -0.07050 0.09233 -0.02213 0.01238 356.73304 -319.42203 -735.05198 0.00265 0.00000 0.00000 0.00000 - C 2.52638 2.59060 0.84798 0.04518 0.05133 -0.00348 -318.68116 809.97408 302.79282 -0.01253 0.00000 0.00000 0.00000 - C 1.72804 3.59516 1.72064 0.01000 0.00322 0.02931 1189.14289 -705.53863 773.52163 0.00491 0.00000 0.00000 0.00000 - C 2.61055 4.46738 2.64775 0.02138 0.01729 -0.03114 -1402.61935 1234.38209 -1222.90380 0.01094 0.00000 0.00000 0.00000 - C 3.49061 1.80935 1.79303 -0.03149 0.00632 -0.03129 1584.81919 284.56059 -16.73596 0.00260 0.00000 0.00000 0.00000 - C 4.42540 2.70066 2.63187 -0.06457 0.01223 0.01674 141.68168 1225.64402 208.61853 0.00069 0.00000 0.00000 0.00000 - C 3.49488 0.05530 -0.02381 0.02348 -0.00262 0.01451 -154.90572 -167.89104 -661.82282 0.00376 0.00000 0.00000 0.00000 - C 4.36469 1.03012 0.85698 0.03326 -0.07156 0.01206 -307.83242 780.10999 -584.07787 -0.01147 0.00000 0.00000 0.00000 -16 -time= 913.000 (fs) Energy= -92.28144 (Hartree) Temperature= 1070.084 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04088 3.48120 3.54734 -0.05217 0.03369 0.03661 -50.51022 -657.80358 1939.65673 0.01267 0.00000 0.00000 0.00000 - C 0.96045 4.38395 4.39617 -0.05965 -0.00814 0.05978 -432.28962 -1059.86669 -1139.57535 0.00990 0.00000 0.00000 0.00000 - C 0.17765 1.76164 1.87087 -0.03975 -0.01111 -0.02219 130.32442 -1340.70139 288.73603 -0.03071 0.00000 0.00000 0.00000 - C 1.04928 2.70362 2.82274 -0.04869 -0.00682 -0.11662 747.10489 1808.09547 815.66328 0.00215 0.00000 0.00000 0.00000 - C 1.81539 -0.07231 1.82169 0.02106 0.02505 -0.06968 -886.04625 -996.26736 -537.35323 -0.00134 0.00000 0.00000 0.00000 - C 2.62631 0.87175 2.65332 0.06815 -0.01542 0.03194 109.20288 -693.94467 -688.58413 0.00130 0.00000 0.00000 0.00000 - C 1.86581 1.79852 3.60302 -0.00628 -0.01742 0.02988 -1252.66212 381.76437 -234.80929 0.00697 0.00000 0.00000 0.00000 - C 2.79076 2.61909 4.49945 0.00449 0.02448 0.01466 12.66055 -557.95417 1412.51031 -0.00294 0.00000 0.00000 0.00000 - C 1.62405 1.76869 -0.07734 0.07869 -0.00813 0.01360 738.24811 -411.01387 -683.78536 -0.00087 0.00000 0.00000 0.00000 - C 2.52506 2.60083 0.85087 0.05520 0.03365 0.00217 -132.09622 1022.12111 288.46431 -0.01330 0.00000 0.00000 0.00000 - C 1.74035 3.58823 1.72959 -0.00585 0.01971 0.01929 1230.25804 -692.31935 894.75746 0.00769 0.00000 0.00000 0.00000 - C 2.59741 4.48044 2.63423 0.04106 0.00072 -0.01944 -1314.44071 1305.77491 -1351.58453 0.01134 0.00000 0.00000 0.00000 - C 3.50515 1.81246 1.79157 -0.04447 0.00666 -0.02937 1454.38469 310.59985 -146.05400 0.00376 0.00000 0.00000 0.00000 - C 4.42415 2.71342 2.63465 -0.06184 -0.00429 0.01607 -125.51841 1276.15099 277.90014 0.00239 0.00000 0.00000 0.00000 - C 3.49430 0.05351 -0.02983 0.01395 0.00548 0.02217 -58.06209 -178.79244 -601.76963 0.00201 0.00000 0.00000 0.00000 - C 4.36299 1.03496 0.85164 0.03698 -0.07742 0.01085 -170.55794 484.15685 -534.17275 -0.01102 0.00000 0.00000 0.00000 -16 -time= 914.000 (fs) Energy= -92.27980 (Hartree) Temperature= 1058.411 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03822 3.47601 3.56825 -0.05442 0.04073 0.01510 -266.43033 -518.69343 2091.10440 0.01543 0.00000 0.00000 0.00000 - C 0.95366 4.37302 4.38725 -0.04987 -0.00248 0.06652 -679.16089 -1093.72114 -892.33390 0.00974 0.00000 0.00000 0.00000 - C 0.17731 1.74777 1.87284 -0.03935 0.00430 -0.02575 -34.25678 -1386.81934 197.04803 -0.03529 0.00000 0.00000 0.00000 - C 1.05474 2.72142 2.82608 -0.05403 -0.02473 -0.10960 545.57781 1779.72749 333.58293 0.00286 0.00000 0.00000 0.00000 - C 1.80740 -0.08124 1.81344 0.02945 0.03435 -0.06158 -799.18562 -892.86202 -825.39446 -0.00102 0.00000 0.00000 0.00000 - C 2.63022 0.86417 2.64775 0.05999 -0.00977 0.03546 390.74651 -757.87155 -556.45229 -0.00122 0.00000 0.00000 0.00000 - C 1.85303 1.80161 3.60191 0.01057 -0.02028 0.02927 -1278.84068 309.54971 -111.20546 0.00878 0.00000 0.00000 0.00000 - C 2.79107 2.61452 4.51419 0.00146 0.02063 -0.00116 30.99348 -456.90573 1473.18946 -0.00184 0.00000 0.00000 0.00000 - C 1.63469 1.76424 -0.08361 0.06109 0.00618 0.01593 1063.37249 -444.79216 -627.50152 -0.00419 0.00000 0.00000 0.00000 - C 2.52602 2.61244 0.85384 0.06308 0.01548 0.00762 95.90713 1161.07810 297.52179 -0.01306 0.00000 0.00000 0.00000 - C 1.75240 3.58212 1.73934 -0.02087 0.03417 0.00767 1205.84201 -611.01641 974.56784 0.01038 0.00000 0.00000 0.00000 - C 2.58596 4.49353 2.61992 0.05921 -0.01559 -0.00705 -1144.92470 1308.56325 -1431.87301 0.01184 0.00000 0.00000 0.00000 - C 3.51786 1.81584 1.78890 -0.05456 0.00609 -0.02566 1270.30327 337.94499 -267.40434 0.00432 0.00000 0.00000 0.00000 - C 4.42034 2.72600 2.63810 -0.05473 -0.02073 0.01352 -381.44303 1258.21823 344.41897 0.00343 0.00000 0.00000 0.00000 - C 3.49429 0.05195 -0.03493 0.00524 0.01248 0.02943 -0.62353 -156.29772 -510.03850 0.00005 0.00000 0.00000 0.00000 - C 4.36281 1.03660 0.84674 0.03845 -0.07990 0.00985 -17.87714 163.89775 -489.22994 -0.01019 0.00000 0.00000 0.00000 -16 -time= 915.000 (fs) Energy= -92.27658 (Hartree) Temperature= 1026.239 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03330 3.47251 3.58979 -0.05360 0.04532 -0.00851 -491.60114 -350.55018 2153.63998 0.01696 0.00000 0.00000 0.00000 - C 0.94481 4.36197 4.38108 -0.03729 0.00520 0.07093 -885.52161 -1104.23442 -617.20578 0.00980 0.00000 0.00000 0.00000 - C 0.17534 1.73408 1.87375 -0.03819 0.01892 -0.02921 -197.14015 -1369.26465 90.69716 -0.03860 0.00000 0.00000 0.00000 - C 1.05796 2.73819 2.82488 -0.05834 -0.04175 -0.09632 322.01481 1677.26029 -119.46010 0.00365 0.00000 0.00000 0.00000 - C 1.80062 -0.08875 1.80264 0.03474 0.04207 -0.04920 -677.60458 -751.07753 -1079.88741 -0.00059 0.00000 0.00000 0.00000 - C 2.63661 0.85618 2.64366 0.04902 -0.00363 0.03742 638.58036 -798.50517 -409.72390 -0.00399 0.00000 0.00000 0.00000 - C 1.84067 1.80387 3.60201 0.02605 -0.02199 0.02558 -1235.31841 225.44575 9.92931 0.01023 0.00000 0.00000 0.00000 - C 2.79144 2.61080 4.52887 -0.00206 0.01672 -0.01727 36.83252 -371.83526 1468.52347 -0.00058 0.00000 0.00000 0.00000 - C 1.64784 1.76005 -0.08923 0.04107 0.01953 0.01940 1315.75996 -419.47049 -561.52985 -0.00756 0.00000 0.00000 0.00000 - C 2.52958 2.62468 0.85714 0.06780 -0.00207 0.01270 356.51339 1224.83346 329.13035 -0.01153 0.00000 0.00000 0.00000 - C 1.76360 3.57742 1.74940 -0.03400 0.04575 -0.00519 1119.37686 -469.98775 1006.40251 0.01268 0.00000 0.00000 0.00000 - C 2.57696 4.50596 2.60531 0.07469 -0.03046 0.00571 -900.29608 1243.85824 -1460.91513 0.01268 0.00000 0.00000 0.00000 - C 3.52830 1.81947 1.78516 -0.06126 0.00440 -0.02056 1044.55468 362.90013 -373.40625 0.00429 0.00000 0.00000 0.00000 - C 4.41426 2.73772 2.64210 -0.04371 -0.03556 0.00879 -607.92080 1172.26918 400.44277 0.00398 0.00000 0.00000 0.00000 - C 3.49450 0.05090 -0.03881 -0.00219 0.01776 0.03584 20.86705 -104.94622 -388.24031 -0.00219 0.00000 0.00000 0.00000 - C 4.36422 1.03494 0.84226 0.03765 -0.07888 0.00956 140.90314 -166.69538 -448.39685 -0.00924 0.00000 0.00000 0.00000 -16 -time= 916.000 (fs) Energy= -92.27209 (Hartree) Temperature= 974.779 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02617 3.47087 3.61098 -0.04969 0.04743 -0.03310 -713.29605 -163.51968 2118.52334 0.01754 0.00000 0.00000 0.00000 - C 0.93441 4.35114 4.37784 -0.02281 0.01451 0.07279 -1039.78421 -1083.09254 -323.87391 0.00982 0.00000 0.00000 0.00000 - C 0.17179 1.72117 1.87345 -0.03596 0.03223 -0.03226 -355.15452 -1291.38963 -29.99166 -0.04036 0.00000 0.00000 0.00000 - C 1.05877 2.75324 2.81971 -0.06146 -0.05736 -0.07814 80.70629 1504.28213 -517.61907 0.00396 0.00000 0.00000 0.00000 - C 1.79528 -0.09452 1.78981 0.03670 0.04756 -0.03297 -534.06435 -577.49769 -1283.20507 0.00021 0.00000 0.00000 0.00000 - C 2.64502 0.84804 2.64111 0.03617 0.00290 0.03777 841.14854 -813.84991 -254.92048 -0.00691 0.00000 0.00000 0.00000 - C 1.82940 1.80521 3.60316 0.03945 -0.02254 0.01919 -1127.69011 134.18104 115.76060 0.01148 0.00000 0.00000 0.00000 - C 2.79172 2.60777 4.54284 -0.00594 0.01313 -0.03313 28.20892 -303.03633 1397.20052 0.00089 0.00000 0.00000 0.00000 - C 1.66270 1.75666 -0.09404 0.02050 0.03090 0.02369 1485.46253 -339.05046 -481.21410 -0.01106 0.00000 0.00000 0.00000 - C 2.53595 2.63684 0.86095 0.06847 -0.01806 0.01733 636.73761 1215.93128 381.71114 -0.00875 0.00000 0.00000 0.00000 - C 1.77338 3.57461 1.75925 -0.04443 0.05383 -0.01893 978.72506 -281.18146 985.01459 0.01421 0.00000 0.00000 0.00000 - C 2.57104 4.51714 2.59093 0.08625 -0.04299 0.01862 -591.60283 1117.58043 -1437.20212 0.01380 0.00000 0.00000 0.00000 - C 3.53621 1.82327 1.78058 -0.06421 0.00143 -0.01448 791.16459 380.75447 -458.30891 0.00390 0.00000 0.00000 0.00000 - C 4.40637 2.74797 2.64647 -0.02975 -0.04778 0.00210 -788.74848 1024.91684 436.85597 0.00419 0.00000 0.00000 0.00000 - C 3.49461 0.05058 -0.04121 -0.00802 0.02100 0.04090 11.70971 -31.86937 -239.95720 -0.00453 0.00000 0.00000 0.00000 - C 4.36718 1.03000 0.83817 0.03479 -0.07444 0.01039 296.47732 -493.15913 -408.77364 -0.00841 0.00000 0.00000 0.00000 -16 -time= 917.000 (fs) Energy= -92.26698 (Hartree) Temperature= 910.313 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01698 3.47120 3.63079 -0.04276 0.04742 -0.05712 -918.75774 32.14396 1981.74351 0.01765 0.00000 0.00000 0.00000 - C 0.92307 4.34091 4.37761 -0.00745 0.02487 0.07197 -1134.09221 -1023.56896 -22.84518 0.00968 0.00000 0.00000 0.00000 - C 0.16675 1.70958 1.87181 -0.03241 0.04379 -0.03460 -503.86011 -1158.56855 -163.29410 -0.04033 0.00000 0.00000 0.00000 - C 1.05703 2.76590 2.81130 -0.06333 -0.07096 -0.05692 -173.43689 1266.67528 -840.65043 0.00322 0.00000 0.00000 0.00000 - C 1.79146 -0.09834 1.77561 0.03560 0.05050 -0.01377 -382.32854 -381.30671 -1419.48251 0.00147 0.00000 0.00000 0.00000 - C 2.65493 0.84002 2.64012 0.02226 0.00975 0.03662 990.69648 -802.30384 -98.71735 -0.00986 0.00000 0.00000 0.00000 - C 1.81975 1.80561 3.60511 0.05028 -0.02215 0.01089 -964.59268 40.52586 195.17518 0.01250 0.00000 0.00000 0.00000 - C 2.79176 2.60528 4.55545 -0.01006 0.00997 -0.04807 3.63531 -249.21184 1260.30116 0.00259 0.00000 0.00000 0.00000 - C 1.67840 1.75454 -0.09787 0.00113 0.03954 0.02806 1570.19882 -211.75945 -383.21347 -0.01456 0.00000 0.00000 0.00000 - C 2.54515 2.64825 0.86549 0.06434 -0.03164 0.02130 919.82119 1140.80339 453.42747 -0.00504 0.00000 0.00000 0.00000 - C 1.78133 3.57402 1.76832 -0.05161 0.05799 -0.03279 795.01257 -59.05901 906.80242 0.01460 0.00000 0.00000 0.00000 - C 2.56869 4.52653 2.57733 0.09316 -0.05268 0.03157 -235.03476 939.39217 -1360.16669 0.01511 0.00000 0.00000 0.00000 - C 3.54147 1.82713 1.77540 -0.06332 -0.00285 -0.00798 525.66200 386.19868 -518.11184 0.00342 0.00000 0.00000 0.00000 - C 4.39725 2.75624 2.65093 -0.01418 -0.05666 -0.00580 -911.76757 826.93049 445.60481 0.00419 0.00000 0.00000 0.00000 - C 3.49440 0.05112 -0.04192 -0.01199 0.02193 0.04399 -21.45052 54.49619 -70.80759 -0.00695 0.00000 0.00000 0.00000 - C 4.37158 1.02199 0.83451 0.03035 -0.06684 0.01253 440.29465 -801.38767 -365.76536 -0.00769 0.00000 0.00000 0.00000 -16 -time= 918.000 (fs) Energy= -92.26219 (Hartree) Temperature= 843.504 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00602 3.47347 3.64825 -0.03312 0.04553 -0.07884 -1095.56874 227.69902 1745.63256 0.01754 0.00000 0.00000 0.00000 - C 0.91142 4.33170 4.38036 0.00775 0.03561 0.06828 -1164.87895 -921.24714 274.73540 0.00940 0.00000 0.00000 0.00000 - C 0.16037 1.69980 1.86875 -0.02744 0.05343 -0.03602 -637.88331 -978.04850 -306.29393 -0.03842 0.00000 0.00000 0.00000 - C 1.05268 2.77563 2.80054 -0.06371 -0.08186 -0.03487 -435.27455 972.77275 -1075.95411 0.00103 0.00000 0.00000 0.00000 - C 1.78911 -0.10007 1.76085 0.03205 0.05074 0.00699 -235.13631 -173.02412 -1476.38283 0.00300 0.00000 0.00000 0.00000 - C 2.66575 0.83240 2.64065 0.00807 0.01693 0.03408 1082.73745 -762.51510 52.71333 -0.01260 0.00000 0.00000 0.00000 - C 1.81218 1.80510 3.60752 0.05829 -0.02118 0.00160 -756.72657 -51.55061 240.22854 0.01327 0.00000 0.00000 0.00000 - C 2.79138 2.60319 4.56606 -0.01433 0.00752 -0.06155 -37.94346 -208.50053 1061.57341 0.00445 0.00000 0.00000 0.00000 - C 1.69415 1.75405 -0.10055 -0.01564 0.04502 0.03188 1574.86310 -48.80291 -267.16377 -0.01780 0.00000 0.00000 0.00000 - C 2.55701 2.65835 0.87090 0.05508 -0.04228 0.02431 1185.85052 1009.46250 541.51780 -0.00057 0.00000 0.00000 0.00000 - C 1.78715 3.57582 1.77603 -0.05537 0.05809 -0.04585 581.63216 180.20758 771.27039 0.01370 0.00000 0.00000 0.00000 - C 2.57019 4.53374 2.56504 0.09478 -0.05913 0.04459 150.13493 721.09167 -1229.61670 0.01635 0.00000 0.00000 0.00000 - C 3.54411 1.83087 1.76989 -0.05858 -0.00825 -0.00128 263.85868 373.91770 -551.07453 0.00308 0.00000 0.00000 0.00000 - C 4.38755 2.76216 2.65514 0.00142 -0.06199 -0.01376 -970.40106 592.16562 421.64561 0.00402 0.00000 0.00000 0.00000 - C 3.49369 0.05257 -0.04081 -0.01388 0.02037 0.04460 -71.01886 144.63284 111.09950 -0.00936 0.00000 0.00000 0.00000 - C 4.37724 1.01121 0.83137 0.02484 -0.05650 0.01590 565.75497 -1078.26076 -313.93068 -0.00708 0.00000 0.00000 0.00000 -16 -time= 919.000 (fs) Energy= -92.25877 (Hartree) Temperature= 787.737 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00630 3.47763 3.66245 -0.02092 0.04200 -0.09646 -1232.54594 415.39925 1419.66820 0.01755 0.00000 0.00000 0.00000 - C 0.90009 4.32395 4.38593 0.02161 0.04588 0.06148 -1132.89066 -774.53676 557.02119 0.00881 0.00000 0.00000 0.00000 - C 0.15286 1.69222 1.86420 -0.02110 0.06093 -0.03639 -751.38793 -757.65896 -455.22479 -0.03458 0.00000 0.00000 0.00000 - C 1.04569 2.78197 2.78834 -0.06254 -0.08926 -0.01411 -698.73091 633.79744 -1220.15213 -0.00266 0.00000 0.00000 0.00000 - C 1.78808 -0.09970 1.74638 0.02685 0.04829 0.02786 -102.68731 36.23084 -1447.51314 0.00472 0.00000 0.00000 0.00000 - C 2.67691 0.82547 2.64258 -0.00591 0.02426 0.03034 1116.05044 -693.06119 193.60688 -0.01483 0.00000 0.00000 0.00000 - C 1.80702 1.80370 3.60999 0.06316 -0.01992 -0.00766 -515.79665 -139.66819 246.84505 0.01383 0.00000 0.00000 0.00000 - C 2.79040 2.60141 4.57413 -0.01873 0.00593 -0.07300 -97.25610 -177.92091 807.07925 0.00628 0.00000 0.00000 0.00000 - C 1.70925 1.75542 -0.10190 -0.02880 0.04715 0.03446 1510.15342 136.79093 -135.36256 -0.02057 0.00000 0.00000 0.00000 - C 2.57114 2.66669 0.87732 0.04084 -0.04950 0.02566 1413.53514 834.11318 642.01245 0.00407 0.00000 0.00000 0.00000 - C 1.79068 3.58002 1.78185 -0.05581 0.05410 -0.05680 352.63465 419.84097 581.68368 0.01166 0.00000 0.00000 0.00000 - C 2.57561 4.53851 2.55458 0.09086 -0.06212 0.05739 541.96508 476.10855 -1045.28626 0.01705 0.00000 0.00000 0.00000 - C 3.54433 1.83427 1.76432 -0.05030 -0.01470 0.00552 21.61276 339.26814 -556.39238 0.00303 0.00000 0.00000 0.00000 - C 4.37790 2.76551 2.65879 0.01574 -0.06372 -0.02064 -964.59663 335.34124 364.75615 0.00367 0.00000 0.00000 0.00000 - C 3.49241 0.05485 -0.03785 -0.01350 0.01625 0.04242 -128.45347 228.33647 295.46819 -0.01156 0.00000 0.00000 0.00000 - C 4.38393 0.99808 0.82889 0.01902 -0.04384 0.02002 668.39409 -1312.38101 -248.20979 -0.00646 0.00000 0.00000 0.00000 -16 -time= 920.000 (fs) Energy= -92.25762 (Hartree) Temperature= 756.407 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01949 3.48351 3.67265 -0.00651 0.03703 -0.10856 -1319.17221 588.59913 1020.80192 0.01776 0.00000 0.00000 0.00000 - C 0.88965 4.31810 4.39404 0.03317 0.05499 0.05146 -1043.65452 -585.30171 811.18779 0.00793 0.00000 0.00000 0.00000 - C 0.14447 1.68716 1.85814 -0.01361 0.06621 -0.03548 -838.73632 -506.17538 -605.69019 -0.02904 0.00000 0.00000 0.00000 - C 1.03612 2.78461 2.77555 -0.05975 -0.09260 0.00343 -957.41667 264.29890 -1278.52566 -0.00742 0.00000 0.00000 0.00000 - C 1.78816 -0.09735 1.73305 0.02076 0.04337 0.04740 8.20737 235.43551 -1332.33471 0.00661 0.00000 0.00000 0.00000 - C 2.68783 0.81953 2.64577 -0.01924 0.03163 0.02561 1091.48644 -593.20836 319.03505 -0.01631 0.00000 0.00000 0.00000 - C 1.80448 1.80148 3.61214 0.06474 -0.01873 -0.01612 -254.76737 -222.47636 215.14363 0.01417 0.00000 0.00000 0.00000 - C 2.78866 2.59987 4.57919 -0.02325 0.00531 -0.08193 -174.80658 -153.84635 505.23994 0.00778 0.00000 0.00000 0.00000 - C 1.72316 1.75873 -0.10183 -0.03797 0.04598 0.03555 1390.95854 331.29405 7.09644 -0.02288 0.00000 0.00000 0.00000 - C 2.58696 2.67298 0.88480 0.02243 -0.05291 0.02462 1582.25162 629.00842 748.06587 0.00832 0.00000 0.00000 0.00000 - C 1.79189 3.58645 1.78532 -0.05325 0.04625 -0.06413 121.77029 643.06221 346.81840 0.00880 0.00000 0.00000 0.00000 - C 2.58479 4.54069 2.54650 0.08154 -0.06167 0.06950 917.50181 218.81597 -808.03636 0.01697 0.00000 0.00000 0.00000 - C 3.54246 1.83705 1.75899 -0.03879 -0.02190 0.01244 -186.49319 278.06074 -533.59248 0.00326 0.00000 0.00000 0.00000 - C 4.36890 2.76623 2.66158 0.02775 -0.06195 -0.02552 -899.63145 71.45578 279.40965 0.00310 0.00000 0.00000 0.00000 - C 3.49056 0.05780 -0.03314 -0.01084 0.00969 0.03743 -184.40877 295.05572 470.84690 -0.01334 0.00000 0.00000 0.00000 - C 4.39139 0.98314 0.82724 0.01349 -0.02940 0.02424 746.91101 -1494.07825 -165.46620 -0.00570 0.00000 0.00000 0.00000 -16 -time= 921.000 (fs) Energy= -92.25925 (Hartree) Temperature= 759.229 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03296 3.49093 3.67837 0.00945 0.03048 -0.11401 -1346.26906 741.35195 571.98687 0.01792 0.00000 0.00000 0.00000 - C 0.88059 4.31451 4.40428 0.04184 0.06239 0.03845 -906.69449 -358.26022 1023.97608 0.00687 0.00000 0.00000 0.00000 - C 0.13552 1.68484 1.85062 -0.00551 0.06905 -0.03303 -895.16339 -232.74299 -752.36272 -0.02225 0.00000 0.00000 0.00000 - C 1.02407 2.78342 2.76291 -0.05532 -0.09150 0.01644 -1204.62841 -118.89544 -1264.33852 -0.01251 0.00000 0.00000 0.00000 - C 1.78910 -0.09321 1.72169 0.01446 0.03628 0.06444 93.85408 414.41863 -1136.32947 0.00843 0.00000 0.00000 0.00000 - C 2.69795 0.81491 2.65002 -0.03166 0.03877 0.01999 1011.75324 -462.77505 424.95593 -0.01680 0.00000 0.00000 0.00000 - C 1.80460 1.79847 3.61362 0.06289 -0.01777 -0.02324 12.73404 -300.25076 148.49493 0.01413 0.00000 0.00000 0.00000 - C 2.78594 2.59855 4.58085 -0.02780 0.00588 -0.08792 -271.11457 -132.23298 166.51810 0.00870 0.00000 0.00000 0.00000 - C 1.73550 1.76394 -0.10029 -0.04321 0.04166 0.03523 1233.78804 521.06224 154.08000 -0.02477 0.00000 0.00000 0.00000 - C 2.60371 2.67708 0.89330 0.00115 -0.05212 0.02037 1674.83772 409.92933 849.85370 0.01190 0.00000 0.00000 0.00000 - C 1.79091 3.59479 1.78613 -0.04799 0.03494 -0.06651 -98.55428 833.93041 81.67829 0.00529 0.00000 0.00000 0.00000 - C 2.59733 4.54033 2.54130 0.06747 -0.05805 0.08003 1254.46376 -36.48310 -520.68663 0.01626 0.00000 0.00000 0.00000 - C 3.53899 1.83892 1.75417 -0.02472 -0.02950 0.01952 -347.02780 187.18890 -482.13582 0.00355 0.00000 0.00000 0.00000 - C 4.36105 2.76438 2.66332 0.03697 -0.05710 -0.02787 -785.07101 -185.02707 173.90061 0.00258 0.00000 0.00000 0.00000 - C 3.48827 0.06115 -0.02689 -0.00603 0.00102 0.02986 -229.40496 334.76652 625.62968 -0.01479 0.00000 0.00000 0.00000 - C 4.39942 0.96698 0.82659 0.00861 -0.01371 0.02780 802.49709 -1615.98038 -65.22103 -0.00452 0.00000 0.00000 0.00000 -16 -time= 922.000 (fs) Energy= -92.26361 (Hartree) Temperature= 799.243 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04603 3.49960 3.67938 0.02605 0.02211 -0.11199 -1307.34085 867.20751 100.72285 0.01769 0.00000 0.00000 0.00000 - C 0.87325 4.31351 4.41611 0.04731 0.06772 0.02287 -733.84978 -100.48804 1183.07263 0.00572 0.00000 0.00000 0.00000 - C 0.12634 1.68536 1.84173 0.00257 0.06931 -0.02873 -918.12181 52.57036 -888.82515 -0.01473 0.00000 0.00000 0.00000 - C 1.00974 2.77845 2.75095 -0.04924 -0.08602 0.02434 -1433.50025 -497.40482 -1196.23114 -0.01719 0.00000 0.00000 0.00000 - C 1.79063 -0.08756 1.71299 0.00840 0.02757 0.07805 153.49006 564.23902 -869.79837 0.00990 0.00000 0.00000 0.00000 - C 2.70675 0.81188 2.65510 -0.04275 0.04533 0.01349 880.69013 -302.68036 507.71755 -0.01617 0.00000 0.00000 0.00000 - C 1.80733 1.79474 3.61415 0.05767 -0.01715 -0.02876 272.61425 -373.90917 52.51075 0.01344 0.00000 0.00000 0.00000 - C 2.78208 2.59747 4.57888 -0.03201 0.00773 -0.09058 -386.19273 -108.11860 -196.85753 0.00886 0.00000 0.00000 0.00000 - C 1.74605 1.77087 -0.09729 -0.04484 0.03469 0.03384 1054.96335 693.13631 299.83892 -0.02599 0.00000 0.00000 0.00000 - C 2.62051 2.67902 0.90264 -0.02124 -0.04688 0.01245 1679.45441 194.25497 934.19166 0.01442 0.00000 0.00000 0.00000 - C 1.78794 3.60457 1.78420 -0.04043 0.02073 -0.06292 -297.14899 978.19526 -193.19556 0.00153 0.00000 0.00000 0.00000 - C 2.61266 4.53756 2.53940 0.04964 -0.05142 0.08787 1533.25725 -276.68012 -189.66769 0.01509 0.00000 0.00000 0.00000 - C 3.53450 1.83957 1.75015 -0.00896 -0.03709 0.02671 -449.39322 65.02968 -401.30158 0.00381 0.00000 0.00000 0.00000 - C 4.35473 2.76017 2.66391 0.04338 -0.04976 -0.02766 -632.37728 -421.30034 58.79259 0.00221 0.00000 0.00000 0.00000 - C 3.48572 0.06454 -0.01940 0.00053 -0.00916 0.02028 -254.49601 338.81012 749.20215 -0.01592 0.00000 0.00000 0.00000 - C 4.40780 0.95026 0.82708 0.00440 0.00265 0.02989 837.95147 -1672.86179 49.82791 -0.00267 0.00000 0.00000 0.00000 -16 -time= 923.000 (fs) Energy= -92.27005 (Hartree) Temperature= 871.803 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05803 3.50918 3.67576 0.04213 0.01169 -0.10249 -1199.75218 958.54806 -362.08827 0.01661 0.00000 0.00000 0.00000 - C 0.86787 4.31530 4.42889 0.04999 0.07085 0.00541 -538.37276 179.40452 1277.83488 0.00452 0.00000 0.00000 0.00000 - C 0.11726 1.68875 1.83166 0.00965 0.06679 -0.02232 -907.60057 339.03981 -1007.39353 -0.00710 0.00000 0.00000 0.00000 - C 0.99337 2.76992 2.73999 -0.04156 -0.07637 0.02721 -1637.22261 -853.15683 -1095.39125 -0.02062 0.00000 0.00000 0.00000 - C 1.79252 -0.08078 1.70752 0.00269 0.01791 0.08756 188.09869 678.14459 -546.88378 0.01074 0.00000 0.00000 0.00000 - C 2.71379 0.81073 2.66074 -0.05223 0.05098 0.00609 703.81458 -115.36555 563.70136 -0.01437 0.00000 0.00000 0.00000 - C 1.81244 1.79029 3.61349 0.04910 -0.01671 -0.03267 510.92718 -444.89154 -66.18322 0.01192 0.00000 0.00000 0.00000 - C 2.77690 2.59671 4.57317 -0.03549 0.01087 -0.08949 -518.66855 -76.24124 -571.12212 0.00807 0.00000 0.00000 0.00000 - C 1.75474 1.77924 -0.09289 -0.04343 0.02560 0.03200 869.44239 836.45914 439.96641 -0.02639 0.00000 0.00000 0.00000 - C 2.63642 2.67902 0.91250 -0.04289 -0.03736 0.00080 1591.52913 0.33087 985.86799 0.01590 0.00000 0.00000 0.00000 - C 1.78329 3.61521 1.77967 -0.03066 0.00423 -0.05305 -464.44842 1063.79662 -453.10222 -0.00190 0.00000 0.00000 0.00000 - C 2.63005 4.53267 2.54114 0.02931 -0.04227 0.09173 1738.35997 -489.38886 173.87123 0.01340 0.00000 0.00000 0.00000 - C 3.52963 1.83869 1.74725 0.00749 -0.04421 0.03373 -486.56861 -88.40445 -290.66324 0.00395 0.00000 0.00000 0.00000 - C 4.35020 2.75389 2.66336 0.04730 -0.04068 -0.02504 -453.15285 -627.10790 -55.33528 0.00201 0.00000 0.00000 0.00000 - C 3.48320 0.06755 -0.01106 0.00835 -0.02012 0.00954 -252.42101 300.84437 833.27074 -0.01648 0.00000 0.00000 0.00000 - C 4.41636 0.93364 0.82882 0.00061 0.01908 0.02992 856.03562 -1662.01162 173.65031 -0.00026 0.00000 0.00000 0.00000 -16 -time= 924.000 (fs) Energy= -92.27759 (Hartree) Temperature= 965.666 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06828 3.51925 3.66790 0.05659 -0.00067 -0.08617 -1025.66841 1006.82231 -785.55971 0.01442 0.00000 0.00000 0.00000 - C 0.86455 4.32003 4.44190 0.05044 0.07176 -0.01296 -331.77490 472.25590 1300.48916 0.00349 0.00000 0.00000 0.00000 - C 0.10858 1.69490 1.82066 0.01467 0.06141 -0.01388 -867.78038 615.12138 -1099.38118 0.00007 0.00000 0.00000 0.00000 - C 0.97527 2.75823 2.73017 -0.03237 -0.06322 0.02596 -1809.15726 -1168.98070 -982.60359 -0.02236 0.00000 0.00000 0.00000 - C 1.79451 -0.07326 1.70568 -0.00262 0.00799 0.09251 199.11098 752.11513 -184.59371 0.01070 0.00000 0.00000 0.00000 - C 2.71867 0.81168 2.66663 -0.05948 0.05513 -0.00202 487.78918 95.35809 589.16099 -0.01159 0.00000 0.00000 0.00000 - C 1.81958 1.78515 3.61148 0.03751 -0.01624 -0.03514 713.85401 -514.05528 -200.97203 0.00968 0.00000 0.00000 0.00000 - C 2.77024 2.59640 4.56376 -0.03763 0.01507 -0.08455 -665.48609 -31.36872 -940.85699 0.00622 0.00000 0.00000 0.00000 - C 1.76164 1.78866 -0.08716 -0.03967 0.01498 0.03023 689.79807 942.22844 572.53705 -0.02573 0.00000 0.00000 0.00000 - C 2.65056 2.67748 0.92240 -0.06193 -0.02428 -0.01368 1414.09465 -154.21739 989.44714 0.01653 0.00000 0.00000 0.00000 - C 1.77738 3.62602 1.77295 -0.01900 -0.01375 -0.03726 -591.32845 1081.21498 -672.16087 -0.00447 0.00000 0.00000 0.00000 - C 2.64864 4.52603 2.54667 0.00793 -0.03086 0.09063 1859.45039 -664.22365 553.40405 0.01093 0.00000 0.00000 0.00000 - C 3.52507 1.83597 1.74574 0.02315 -0.05016 0.03989 -455.68500 -271.27534 -150.90981 0.00386 0.00000 0.00000 0.00000 - C 4.34762 2.74594 2.66177 0.04921 -0.03066 -0.02044 -257.69663 -795.38665 -158.59151 0.00204 0.00000 0.00000 0.00000 - C 3.48102 0.06972 -0.00233 0.01680 -0.03099 -0.00152 -217.98484 217.58162 872.97520 -0.01613 0.00000 0.00000 0.00000 - C 4.42494 0.91780 0.83180 -0.00321 0.03482 0.02750 858.46467 -1583.19013 297.61581 0.00235 0.00000 0.00000 0.00000 -16 -time= 925.000 (fs) Energy= -92.28518 (Hartree) Temperature= 1066.854 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07620 3.52929 3.65649 0.06836 -0.01398 -0.06492 -791.78743 1003.98180 -1141.60088 0.01146 0.00000 0.00000 0.00000 - C 0.86331 4.32771 4.45437 0.04949 0.07056 -0.03097 -123.34523 768.84618 1247.12840 0.00292 0.00000 0.00000 0.00000 - C 0.10051 1.70359 1.80910 0.01690 0.05307 -0.00386 -807.23218 868.94189 -1156.52371 0.00593 0.00000 0.00000 0.00000 - C 0.95584 2.74392 2.72142 -0.02169 -0.04736 0.02181 -1943.09197 -1430.43670 -875.04704 -0.02235 0.00000 0.00000 0.00000 - C 1.79639 -0.06541 1.70766 -0.00761 -0.00125 0.09263 188.18059 785.05779 198.14310 0.00966 0.00000 0.00000 0.00000 - C 2.72109 0.81491 2.67244 -0.06397 0.05701 -0.01046 241.77487 323.20920 581.04094 -0.00818 0.00000 0.00000 0.00000 - C 1.82827 1.77933 3.60802 0.02321 -0.01538 -0.03631 868.82664 -581.26407 -346.01762 0.00696 0.00000 0.00000 0.00000 - C 2.76203 2.59670 4.55086 -0.03785 0.02002 -0.07564 -821.17877 30.85663 -1290.20159 0.00348 0.00000 0.00000 0.00000 - C 1.76690 1.79870 -0.08019 -0.03432 0.00350 0.02883 525.68929 1004.08351 697.75687 -0.02404 0.00000 0.00000 0.00000 - C 2.66214 2.67493 0.93173 -0.07700 -0.00918 -0.02938 1157.93750 -254.69375 933.13193 0.01638 0.00000 0.00000 0.00000 - C 1.77068 3.63627 1.76469 -0.00581 -0.03234 -0.01691 -669.99714 1024.27512 -826.00002 -0.00603 0.00000 0.00000 0.00000 - C 2.66756 4.51811 2.55596 -0.01310 -0.01764 0.08410 1892.13470 -791.91007 928.34562 0.00814 0.00000 0.00000 0.00000 - C 3.52147 1.83118 1.74588 0.03656 -0.05403 0.04435 -360.06049 -478.75894 14.24917 0.00335 0.00000 0.00000 0.00000 - C 4.34708 2.73672 2.65934 0.04957 -0.02051 -0.01440 -54.32836 -922.22068 -242.86617 0.00235 0.00000 0.00000 0.00000 - C 3.47953 0.07062 0.00634 0.02526 -0.04093 -0.01207 -148.61413 89.35110 866.91697 -0.01496 0.00000 0.00000 0.00000 - C 4.43339 0.90341 0.83591 -0.00751 0.04890 0.02275 845.09212 -1439.31899 411.54405 0.00493 0.00000 0.00000 0.00000 -16 -time= 926.000 (fs) Energy= -92.29211 (Hartree) Temperature= 1163.278 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08129 3.53875 3.64239 0.07652 -0.02670 -0.04109 -509.29435 946.07086 -1409.88455 0.00853 0.00000 0.00000 0.00000 - C 0.86413 4.33832 4.46556 0.04772 0.06722 -0.04717 81.16485 1060.45166 1119.20991 0.00276 0.00000 0.00000 0.00000 - C 0.09314 1.71447 1.79737 0.01594 0.04209 0.00684 -737.48198 1088.25444 -1172.34772 0.00990 0.00000 0.00000 0.00000 - C 0.93551 2.72766 2.71357 -0.00981 -0.02989 0.01572 -2032.90633 -1626.37513 -784.77696 -0.02084 0.00000 0.00000 0.00000 - C 1.79795 -0.05761 1.71347 -0.01245 -0.00899 0.08785 156.57557 779.75184 581.22432 0.00782 0.00000 0.00000 0.00000 - C 2.72086 0.82050 2.67782 -0.06478 0.05577 -0.01861 -22.82276 558.80256 537.90967 -0.00475 0.00000 0.00000 0.00000 - C 1.83791 1.77288 3.60306 0.00660 -0.01364 -0.03634 964.66570 -644.97434 -496.00697 0.00413 0.00000 0.00000 0.00000 - C 2.75225 2.59784 4.53483 -0.03568 0.02513 -0.06312 -977.79370 113.51057 -1602.83201 0.00028 0.00000 0.00000 0.00000 - C 1.77073 1.80889 -0.07202 -0.02798 -0.00824 0.02795 383.66784 1018.41687 817.07256 -0.02144 0.00000 0.00000 0.00000 - C 2.67054 2.67201 0.93985 -0.08676 0.00602 -0.04416 839.44732 -292.75786 811.77029 0.01530 0.00000 0.00000 0.00000 - C 1.76374 3.64517 1.75573 0.00809 -0.05039 0.00615 -694.15933 890.44594 -895.81142 -0.00630 0.00000 0.00000 0.00000 - C 2.68594 4.50946 2.56872 -0.03268 -0.00328 0.07231 1837.84570 -864.98003 1276.19151 0.00555 0.00000 0.00000 0.00000 - C 3.51938 1.82416 1.74786 0.04620 -0.05483 0.04603 -209.01814 -702.25772 197.72981 0.00236 0.00000 0.00000 0.00000 - C 4.34858 2.72665 2.65632 0.04876 -0.01091 -0.00727 150.51183 -1007.12375 -302.29810 0.00278 0.00000 0.00000 0.00000 - C 3.47909 0.06982 0.01451 0.03317 -0.04907 -0.02135 -44.30051 -79.97364 817.13575 -0.01323 0.00000 0.00000 0.00000 - C 4.44153 0.89104 0.84097 -0.01234 0.06028 0.01609 813.89830 -1237.26227 505.71390 0.00716 0.00000 0.00000 0.00000 -16 -time= 927.000 (fs) Energy= -92.29813 (Hartree) Temperature= 1248.568 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08322 3.54711 3.62659 0.08024 -0.03710 -0.01744 -193.05841 835.54147 -1579.73210 0.00611 0.00000 0.00000 0.00000 - C 0.86691 4.35170 4.47480 0.04541 0.06178 -0.06011 278.31200 1338.24055 924.20640 0.00293 0.00000 0.00000 0.00000 - C 0.08642 1.72710 1.78593 0.01199 0.02897 0.01696 -671.69387 1262.11615 -1144.01226 0.01225 0.00000 0.00000 0.00000 - C 0.91478 2.71016 2.70637 0.00285 -0.01179 0.00879 -2073.59486 -1750.09343 -719.74551 -0.01825 0.00000 0.00000 0.00000 - C 1.79900 -0.05019 1.72292 -0.01710 -0.01452 0.07817 104.98503 742.44777 944.48652 0.00529 0.00000 0.00000 0.00000 - C 2.71795 0.82839 2.68243 -0.06128 0.05043 -0.02552 -290.81104 789.22066 461.01811 -0.00175 0.00000 0.00000 0.00000 - C 1.84783 1.76587 3.59659 -0.01176 -0.01057 -0.03517 991.83705 -701.52995 -646.22701 0.00156 0.00000 0.00000 0.00000 - C 2.74100 2.60001 4.51619 -0.03080 0.02975 -0.04724 -1125.43975 217.25878 -1863.74474 -0.00273 0.00000 0.00000 0.00000 - C 1.77341 1.81873 -0.06269 -0.02119 -0.01953 0.02733 267.85231 984.20888 932.66888 -0.01783 0.00000 0.00000 0.00000 - C 2.67534 2.66933 0.94614 -0.09030 0.01927 -0.05572 480.59122 -268.02014 629.24108 0.01330 0.00000 0.00000 0.00000 - C 1.75713 3.65199 1.74703 0.02150 -0.06654 0.02955 -660.84954 681.95598 -870.34199 -0.00532 0.00000 0.00000 0.00000 - C 2.70297 4.50067 2.58447 -0.04979 0.01113 0.05631 1702.58269 -878.67103 1575.20832 0.00312 0.00000 0.00000 0.00000 - C 3.51920 1.81487 1.75174 0.05097 -0.05167 0.04397 -18.11793 -929.09071 388.07191 0.00095 0.00000 0.00000 0.00000 - C 4.35210 2.71612 2.65300 0.04693 -0.00244 0.00059 351.99078 -1052.39592 -332.30431 0.00299 0.00000 0.00000 0.00000 - C 3.48002 0.06699 0.02180 0.04009 -0.05463 -0.02899 92.69085 -283.02180 728.91140 -0.01112 0.00000 0.00000 0.00000 - C 4.44916 0.88116 0.84669 -0.01741 0.06801 0.00846 762.72346 -988.16726 572.29530 0.00850 0.00000 0.00000 0.00000 -16 -time= 928.000 (fs) Energy= -92.30331 (Hartree) Temperature= 1322.047 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08184 3.55393 3.61007 0.07919 -0.04377 0.00395 138.60233 682.01840 -1651.80986 0.00421 0.00000 0.00000 0.00000 - C 0.87157 4.36764 4.48156 0.04252 0.05420 -0.06876 465.95585 1593.53414 675.70556 0.00352 0.00000 0.00000 0.00000 - C 0.08020 1.74091 1.77519 0.00547 0.01448 0.02505 -622.20480 1381.75989 -1073.86921 0.01297 0.00000 0.00000 0.00000 - C 0.89416 2.69217 2.69954 0.01610 0.00609 0.00211 -2061.90001 -1798.99589 -683.38318 -0.01535 0.00000 0.00000 0.00000 - C 1.79935 -0.04337 1.73559 -0.02159 -0.01737 0.06392 34.18237 682.25308 1267.70018 0.00214 0.00000 0.00000 0.00000 - C 2.71251 0.83837 2.68598 -0.05283 0.04015 -0.03048 -544.27484 997.57836 355.50349 0.00054 0.00000 0.00000 0.00000 - C 1.85726 1.75841 3.58868 -0.03130 -0.00576 -0.03266 943.12750 -745.38560 -791.63352 -0.00030 0.00000 0.00000 0.00000 - C 2.72847 2.60341 4.49560 -0.02338 0.03332 -0.02863 -1252.88954 340.13920 -2059.02290 -0.00513 0.00000 0.00000 0.00000 - C 1.77521 1.82776 -0.05223 -0.01443 -0.02979 0.02653 180.13962 903.33546 1045.69398 -0.01362 0.00000 0.00000 0.00000 - C 2.67641 2.66744 0.95013 -0.08711 0.02914 -0.06261 107.16881 -188.50438 398.86482 0.01089 0.00000 0.00000 0.00000 - C 1.75141 3.65606 1.73955 0.03302 -0.07927 0.05089 -572.04184 406.69373 -748.14371 -0.00314 0.00000 0.00000 0.00000 - C 2.71793 4.49234 2.60255 -0.06362 0.02414 0.03791 1496.64965 -832.78921 1808.03184 0.00118 0.00000 0.00000 0.00000 - C 3.52113 1.80344 1.75744 0.05034 -0.04403 0.03775 192.51208 -1142.84852 569.86919 -0.00089 0.00000 0.00000 0.00000 - C 4.35756 2.70550 2.64970 0.04421 0.00441 0.00892 545.94060 -1062.62815 -329.85308 0.00298 0.00000 0.00000 0.00000 - C 3.48260 0.06190 0.02789 0.04553 -0.05702 -0.03494 258.37022 -509.04325 609.04988 -0.00881 0.00000 0.00000 0.00000 - C 4.45607 0.87409 0.85276 -0.02200 0.07108 0.00093 690.66199 -707.11726 607.29654 0.00882 0.00000 0.00000 0.00000 -16 -time= 929.000 (fs) Energy= -92.30770 (Hartree) Temperature= 1385.055 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07718 3.55894 3.59372 0.07308 -0.04574 0.02152 465.97618 501.03878 -1635.46203 0.00271 0.00000 0.00000 0.00000 - C 0.87799 4.38581 4.48547 0.03875 0.04454 -0.07238 641.72616 1817.61379 391.43711 0.00410 0.00000 0.00000 0.00000 - C 0.07420 1.75533 1.76549 -0.00299 -0.00045 0.02998 -599.62808 1441.64099 -970.27336 0.01254 0.00000 0.00000 0.00000 - C 0.87421 2.67443 2.69279 0.02974 0.02301 -0.00352 -1995.38429 -1773.82380 -674.64263 -0.01240 0.00000 0.00000 0.00000 - C 1.79879 -0.03726 1.75091 -0.02558 -0.01719 0.04563 -55.10313 610.44180 1532.00149 -0.00136 0.00000 0.00000 0.00000 - C 2.70488 0.85000 2.68828 -0.03943 0.02487 -0.03296 -762.72147 1163.58743 229.51660 0.00238 0.00000 0.00000 0.00000 - C 1.86540 1.75072 3.57941 -0.05108 0.00111 -0.02851 813.69505 -769.18887 -926.63396 -0.00157 0.00000 0.00000 0.00000 - C 2.71497 2.60819 4.47383 -0.01399 0.03528 -0.00835 -1349.58396 477.89759 -2177.36181 -0.00682 0.00000 0.00000 0.00000 - C 1.77642 1.83556 -0.04068 -0.00803 -0.03844 0.02486 120.44469 780.16693 1155.40292 -0.00926 0.00000 0.00000 0.00000 - C 2.67388 2.66676 0.95153 -0.07746 0.03503 -0.06398 -253.02304 -68.01956 140.04398 0.00854 0.00000 0.00000 0.00000 - C 1.74705 3.65685 1.73417 0.04123 -0.08725 0.06805 -435.54355 78.93534 -537.69894 -0.00025 0.00000 0.00000 0.00000 - C 2.73027 4.48501 2.62220 -0.07361 0.03436 0.01901 1233.55961 -732.99852 1964.81034 -0.00022 0.00000 0.00000 0.00000 - C 3.52513 1.79019 1.76470 0.04472 -0.03198 0.02757 400.62543 -1324.90799 725.98820 -0.00313 0.00000 0.00000 0.00000 - C 4.36485 2.69505 2.64677 0.04058 0.00947 0.01743 728.70472 -1044.37528 -292.93311 0.00274 0.00000 0.00000 0.00000 - C 3.48707 0.05445 0.03253 0.04914 -0.05574 -0.03917 446.59114 -744.77396 464.62252 -0.00632 0.00000 0.00000 0.00000 - C 4.46206 0.86995 0.85888 -0.02516 0.06873 -0.00528 599.66454 -413.23469 611.18268 0.00832 0.00000 0.00000 0.00000 -16 -time= 930.000 (fs) Energy= -92.31109 (Hartree) Temperature= 1436.897 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06950 3.56206 3.57826 0.06249 -0.04292 0.03475 768.14978 312.02299 -1546.47209 0.00144 0.00000 0.00000 0.00000 - C 0.88601 4.40583 4.48639 0.03368 0.03306 -0.07052 801.96151 2001.87453 92.19036 0.00432 0.00000 0.00000 0.00000 - C 0.06808 1.76973 1.75703 -0.01258 -0.01478 0.03105 -611.95041 1439.88363 -846.29335 0.01202 0.00000 0.00000 0.00000 - C 0.85548 2.65765 2.68590 0.04368 0.03824 -0.00760 -1872.41789 -1678.58411 -689.16303 -0.00945 0.00000 0.00000 0.00000 - C 1.79719 -0.03187 1.76812 -0.02841 -0.01412 0.02422 -160.83348 539.45228 1720.69670 -0.00483 0.00000 0.00000 0.00000 - C 2.69562 0.86267 2.68921 -0.02182 0.00505 -0.03296 -925.71391 1266.51975 93.26581 0.00430 0.00000 0.00000 0.00000 - C 1.87142 1.74308 3.56897 -0.07009 0.00994 -0.02242 602.53290 -764.48918 -1044.49728 -0.00270 0.00000 0.00000 0.00000 - C 2.70090 2.61443 4.45171 -0.00374 0.03528 0.01217 -1407.41880 623.86425 -2211.86222 -0.00764 0.00000 0.00000 0.00000 - C 1.77729 1.84178 -0.02810 -0.00230 -0.04492 0.02161 87.25944 621.31403 1258.22304 -0.00516 0.00000 0.00000 0.00000 - C 2.66815 2.66753 0.95028 -0.06208 0.03708 -0.06014 -573.25192 76.93021 -124.43927 0.00643 0.00000 0.00000 0.00000 - C 1.74440 3.65403 1.73161 0.04508 -0.08941 0.07949 -265.03679 -281.69392 -256.31062 0.00282 0.00000 0.00000 0.00000 - C 2.73956 4.47910 2.64263 -0.07932 0.04068 0.00118 929.23113 -590.82586 2043.44224 -0.00135 0.00000 0.00000 0.00000 - C 3.53099 1.77562 1.77310 0.03505 -0.01638 0.01436 585.54451 -1457.02660 839.99072 -0.00562 0.00000 0.00000 0.00000 - C 4.37381 2.68500 2.64456 0.03593 0.01256 0.02585 896.48840 -1005.12318 -220.83933 0.00227 0.00000 0.00000 0.00000 - C 3.49356 0.04470 0.03556 0.05057 -0.05058 -0.04195 649.80171 -975.13083 302.68948 -0.00395 0.00000 0.00000 0.00000 - C 4.46702 0.86866 0.86477 -0.02599 0.06074 -0.00925 495.65382 -128.98799 589.37885 0.00712 0.00000 0.00000 0.00000 -16 -time= 931.000 (fs) Energy= -92.31301 (Hartree) Temperature= 1472.747 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05923 3.56340 3.56423 0.04839 -0.03599 0.04391 1026.49392 134.69308 -1402.73803 0.00016 0.00000 0.00000 0.00000 - C 0.89542 4.42722 4.48440 0.02672 0.01995 -0.06328 941.15447 2138.67249 -199.32735 0.00410 0.00000 0.00000 0.00000 - C 0.06144 1.78352 1.74985 -0.02262 -0.02763 0.02832 -664.00523 1378.88816 -717.85212 0.01197 0.00000 0.00000 0.00000 - C 0.83856 2.64244 2.67869 0.05727 0.05094 -0.00997 -1691.84919 -1520.36489 -720.54896 -0.00718 0.00000 0.00000 0.00000 - C 1.79440 -0.02706 1.78633 -0.02955 -0.00859 0.00105 -278.34479 481.20264 1820.87433 -0.00784 0.00000 0.00000 0.00000 - C 2.68546 0.87554 2.68878 -0.00148 -0.01756 -0.03083 -1015.95396 1287.52574 -42.97635 0.00667 0.00000 0.00000 0.00000 - C 1.87455 1.73585 3.55759 -0.08713 0.02038 -0.01440 312.71051 -723.25266 -1137.16104 -0.00368 0.00000 0.00000 0.00000 - C 2.68667 2.62213 4.43010 0.00615 0.03301 0.03146 -1422.92150 769.83994 -2161.50440 -0.00753 0.00000 0.00000 0.00000 - C 1.77807 1.84613 -0.01462 0.00258 -0.04873 0.01624 77.69542 435.73732 1347.60437 -0.00165 0.00000 0.00000 0.00000 - C 2.65985 2.66983 0.94655 -0.04245 0.03583 -0.05193 -829.97253 230.36164 -373.05713 0.00492 0.00000 0.00000 0.00000 - C 1.74362 3.64752 1.73233 0.04416 -0.08537 0.08470 -78.71411 -651.23385 72.37667 0.00586 0.00000 0.00000 0.00000 - C 2.74557 4.47488 2.66312 -0.08054 0.04243 -0.01443 601.25283 -422.50302 2048.36811 -0.00288 0.00000 0.00000 0.00000 - C 3.53829 1.76038 1.78209 0.02288 0.00156 -0.00040 730.43641 -1524.63694 899.40243 -0.00821 0.00000 0.00000 0.00000 - C 4.38427 2.67547 2.64342 0.03027 0.01364 0.03372 1045.01140 -953.08523 -113.90277 0.00165 0.00000 0.00000 0.00000 - C 3.50215 0.03286 0.03685 0.04952 -0.04156 -0.04340 858.83077 -1184.10924 129.27198 -0.00170 0.00000 0.00000 0.00000 - C 4.47090 0.86989 0.87028 -0.02400 0.04751 -0.01054 388.17558 122.26482 551.17028 0.00534 0.00000 0.00000 0.00000 -16 -time= 932.000 (fs) Energy= -92.31295 (Hartree) Temperature= 1485.649 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04697 3.56326 3.55202 0.03227 -0.02625 0.04943 1226.52130 -14.06339 -1221.25695 -0.00132 0.00000 0.00000 0.00000 - C 0.90593 4.44943 4.47979 0.01757 0.00565 -0.05130 1051.58774 2221.19901 -461.02602 0.00370 0.00000 0.00000 0.00000 - C 0.05387 1.79616 1.74384 -0.03220 -0.03818 0.02256 -757.57155 1264.70048 -600.80995 0.01249 0.00000 0.00000 0.00000 - C 0.82401 2.62935 2.67108 0.06957 0.06035 -0.01087 -1455.11433 -1309.69211 -761.82365 -0.00558 0.00000 0.00000 0.00000 - C 1.79040 -0.02260 1.80458 -0.02835 -0.00140 -0.02233 -400.57922 445.72676 1825.16614 -0.01008 0.00000 0.00000 0.00000 - C 2.67524 0.88769 2.68708 0.01938 -0.04066 -0.02721 -1022.12057 1214.96391 -170.51051 0.00950 0.00000 0.00000 0.00000 - C 1.87408 1.72946 3.54563 -0.10069 0.03157 -0.00479 -47.56595 -638.94513 -1196.77182 -0.00472 0.00000 0.00000 0.00000 - C 2.67269 2.63119 4.40978 0.01458 0.02845 0.04822 -1397.52204 906.38315 -2031.47399 -0.00654 0.00000 0.00000 0.00000 - C 1.77895 1.84848 -0.00047 0.00673 -0.04961 0.00831 88.31770 234.29345 1414.69155 0.00093 0.00000 0.00000 0.00000 - C 2.64980 2.67362 0.94067 -0.02006 0.03215 -0.04045 -1005.52037 378.55534 -587.81458 0.00436 0.00000 0.00000 0.00000 - C 1.74465 3.63748 1.73655 0.03889 -0.07541 0.08382 103.81184 -1004.17764 422.51394 0.00834 0.00000 0.00000 0.00000 - C 2.74826 4.47241 2.68300 -0.07746 0.03957 -0.02740 268.19701 -247.01359 1988.63449 -0.00500 0.00000 0.00000 0.00000 - C 3.54654 1.74520 1.79107 0.00979 0.02026 -0.01515 825.00533 -1518.12782 897.68207 -0.01061 0.00000 0.00000 0.00000 - C 4.39597 2.66651 2.64368 0.02361 0.01283 0.04051 1170.11239 -896.63201 25.47769 0.00101 0.00000 0.00000 0.00000 - C 3.51279 0.01930 0.03635 0.04587 -0.02904 -0.04344 1063.53783 -1355.91472 -50.22192 0.00034 0.00000 0.00000 0.00000 - C 4.47379 0.87307 0.87536 -0.01934 0.03011 -0.00945 288.90289 318.74433 507.54352 0.00316 0.00000 0.00000 0.00000 -16 -time= 933.000 (fs) Energy= -92.31076 (Hartree) Temperature= 1470.759 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03337 3.56204 3.54185 0.01579 -0.01514 0.05178 1359.92526 -122.70255 -1016.99984 -0.00326 0.00000 0.00000 0.00000 - C 0.91717 4.47187 4.47306 0.00580 -0.00969 -0.03549 1124.20529 2244.44547 -673.24322 0.00301 0.00000 0.00000 0.00000 - C 0.04496 1.80723 1.73877 -0.04037 -0.04584 0.01501 -890.73337 1106.74773 -507.64520 0.01391 0.00000 0.00000 0.00000 - C 0.81234 2.61874 2.66301 0.07959 0.06612 -0.01064 -1167.52562 -1060.25728 -806.88194 -0.00442 0.00000 0.00000 0.00000 - C 1.78522 -0.01820 1.82191 -0.02458 0.00631 -0.04446 -517.84079 439.85327 1732.73856 -0.01137 0.00000 0.00000 0.00000 - C 2.66582 0.89816 2.68425 0.03839 -0.06143 -0.02245 -942.01806 1046.75105 -283.12795 0.01258 0.00000 0.00000 0.00000 - C 1.86944 1.72437 3.53346 -0.10928 0.04214 0.00550 -463.92395 -508.53585 -1216.69104 -0.00583 0.00000 0.00000 0.00000 - C 2.65932 2.64143 4.39146 0.02088 0.02176 0.06139 -1337.29380 1023.92840 -1832.21076 -0.00548 0.00000 0.00000 0.00000 - C 1.78011 1.84877 0.01402 0.01031 -0.04728 -0.00226 116.11512 29.05571 1448.92298 0.00291 0.00000 0.00000 0.00000 - C 2.63891 2.67873 0.93312 0.00342 0.02673 -0.02684 -1088.51392 511.36783 -755.19683 0.00457 0.00000 0.00000 0.00000 - C 1.74730 3.62432 1.74424 0.03034 -0.06058 0.07774 264.55753 -1316.06967 768.93020 0.00990 0.00000 0.00000 0.00000 - C 2.74773 4.47157 2.70175 -0.07044 0.03265 -0.03757 -52.08097 -83.51670 1875.22475 -0.00788 0.00000 0.00000 0.00000 - C 3.55520 1.73085 1.79942 -0.00294 0.03798 -0.02844 865.43066 -1434.46696 834.93315 -0.01240 0.00000 0.00000 0.00000 - C 4.40864 2.65807 2.64560 0.01619 0.01051 0.04540 1267.67655 -843.67657 192.83406 0.00054 0.00000 0.00000 0.00000 - C 3.52532 0.00454 0.03405 0.03955 -0.01374 -0.04170 1253.13598 -1476.06782 -229.94341 0.00221 0.00000 0.00000 0.00000 - C 4.47588 0.87750 0.88004 -0.01289 0.01032 -0.00663 208.88409 443.14393 468.35651 0.00100 0.00000 0.00000 0.00000 -16 -time= 934.000 (fs) Energy= -92.30676 (Hartree) Temperature= 1429.011 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01912 3.56018 3.53382 0.00054 -0.00395 0.05142 1425.28259 -185.50052 -803.01370 -0.00553 0.00000 0.00000 0.00000 - C 0.92866 4.49392 4.46486 -0.00853 -0.02572 -0.01689 1148.22670 2204.17857 -820.08121 0.00175 0.00000 0.00000 0.00000 - C 0.03438 1.81640 1.73431 -0.04617 -0.05021 0.00723 -1057.59041 916.99191 -445.65801 0.01596 0.00000 0.00000 0.00000 - C 0.80395 2.61087 2.65450 0.08626 0.06811 -0.00939 -838.38593 -787.07776 -850.95557 -0.00329 0.00000 0.00000 0.00000 - C 1.77902 -0.01354 1.83739 -0.01836 0.01346 -0.06407 -619.39874 465.72405 1548.81987 -0.01149 0.00000 0.00000 0.00000 - C 2.65799 0.90609 2.68049 0.05323 -0.07726 -0.01652 -783.22542 792.55960 -376.03927 0.01569 0.00000 0.00000 0.00000 - C 1.86028 1.72103 3.52152 -0.11132 0.05068 0.01518 -915.67887 -334.53320 -1194.03024 -0.00679 0.00000 0.00000 0.00000 - C 2.64681 2.65257 4.37568 0.02470 0.01360 0.07037 -1250.90569 1113.67332 -1578.46483 -0.00499 0.00000 0.00000 0.00000 - C 1.78170 1.84710 0.02841 0.01377 -0.04164 -0.01500 158.78276 -166.62150 1439.50162 0.00487 0.00000 0.00000 0.00000 - C 2.62817 2.68495 0.92446 0.02642 0.02016 -0.01215 -1074.33386 621.68698 -866.25033 0.00516 0.00000 0.00000 0.00000 - C 1.75120 3.60865 1.75515 0.02003 -0.04235 0.06765 390.04630 -1566.76591 1090.26258 0.01026 0.00000 0.00000 0.00000 - C 2.74430 4.47209 2.71895 -0.06002 0.02258 -0.04514 -343.25261 51.26257 1719.81191 -0.01122 0.00000 0.00000 0.00000 - C 3.56373 1.71808 1.80659 -0.01423 0.05339 -0.03917 853.34444 -1277.63293 717.26123 -0.01328 0.00000 0.00000 0.00000 - C 4.42199 2.65006 2.64941 0.00829 0.00702 0.04772 1334.69322 -800.45445 380.46894 0.00010 0.00000 0.00000 0.00000 - C 3.53949 -0.01079 0.03003 0.03090 0.00306 -0.03786 1416.73187 -1533.10806 -402.46520 0.00362 0.00000 0.00000 0.00000 - C 4.47744 0.88236 0.88445 -0.00578 -0.00987 -0.00319 155.66367 485.61733 440.83221 -0.00082 0.00000 0.00000 0.00000 -16 -time= 935.000 (fs) Energy= -92.30175 (Hartree) Temperature= 1368.111 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00484 3.55816 3.52791 -0.01236 0.00622 0.04865 1427.57345 -202.09888 -590.45543 -0.00786 0.00000 0.00000 0.00000 - C 0.93979 4.51489 4.45596 -0.02522 -0.04210 0.00316 1113.03494 2097.57449 -889.94281 0.00004 0.00000 0.00000 0.00000 - C 0.02190 1.82349 1.73015 -0.04865 -0.05110 0.00055 -1248.39985 709.10676 -415.80995 0.01815 0.00000 0.00000 0.00000 - C 0.79914 2.60581 2.64560 0.08846 0.06645 -0.00726 -481.68717 -505.76470 -889.83632 -0.00209 0.00000 0.00000 0.00000 - C 1.77207 -0.00833 1.85023 -0.01033 0.01911 -0.07996 -695.23733 521.08641 1283.86056 -0.01043 0.00000 0.00000 0.00000 - C 2.65236 0.91081 2.67604 0.06225 -0.08621 -0.00943 -563.08078 472.86475 -444.40612 0.01837 0.00000 0.00000 0.00000 - C 1.84652 1.71977 3.51021 -0.10585 0.05564 0.02302 -1375.87915 -125.25190 -1131.32798 -0.00757 0.00000 0.00000 0.00000 - C 2.63532 2.66426 4.36280 0.02599 0.00504 0.07490 -1148.72386 1169.64326 -1287.55656 -0.00513 0.00000 0.00000 0.00000 - C 1.78386 1.84371 0.04219 0.01747 -0.03294 -0.02893 215.78538 -339.05866 1377.42386 0.00714 0.00000 0.00000 0.00000 - C 2.61852 2.69200 0.91529 0.04748 0.01278 0.00274 -965.01243 704.76720 -916.54060 0.00568 0.00000 0.00000 0.00000 - C 1.75593 3.59123 1.76885 0.00947 -0.02242 0.05484 472.92224 -1742.14445 1369.93753 0.00947 0.00000 0.00000 0.00000 - C 2.73839 4.47353 2.73428 -0.04710 0.01053 -0.05058 -591.31662 144.33653 1533.13147 -0.01460 0.00000 0.00000 0.00000 - C 3.57168 1.70750 1.81214 -0.02329 0.06541 -0.04674 794.60272 -1057.18099 555.24844 -0.01307 0.00000 0.00000 0.00000 - C 4.43568 2.64235 2.65519 0.00056 0.00301 0.04680 1369.03445 -771.69789 577.71768 -0.00071 0.00000 0.00000 0.00000 - C 3.55493 -0.02600 0.02444 0.02040 0.01984 -0.03163 1544.55186 -1520.71273 -559.03103 0.00448 0.00000 0.00000 0.00000 - C 4.47876 0.88681 0.88872 0.00062 -0.02844 0.00007 131.83213 444.53080 427.58725 -0.00186 0.00000 0.00000 0.00000 -16 -time= 936.000 (fs) Energy= -92.29665 (Hartree) Temperature= 1300.090 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00893 3.55640 3.52402 -0.02222 0.01482 0.04374 1376.47619 -176.59496 -389.37482 -0.01036 0.00000 0.00000 0.00000 - C 0.94987 4.53412 4.44719 -0.04331 -0.05830 0.02307 1008.79686 1923.28905 -876.91534 -0.00148 0.00000 0.00000 0.00000 - C 0.00740 1.82847 1.72602 -0.04743 -0.04864 -0.00410 -1449.50361 497.62887 -413.60197 0.01992 0.00000 0.00000 0.00000 - C 0.79798 2.60350 2.63640 0.08513 0.06148 -0.00410 -115.91996 -231.23452 -919.89076 -0.00079 0.00000 0.00000 0.00000 - C 1.76469 -0.00233 1.85976 -0.00136 0.02236 -0.09133 -737.91254 599.89074 953.21640 -0.00886 0.00000 0.00000 0.00000 - C 2.64930 0.91198 2.67121 0.06474 -0.08734 -0.00133 -305.67389 116.20914 -483.44329 0.02038 0.00000 0.00000 0.00000 - C 1.82839 1.72082 3.49984 -0.09258 0.05614 0.02843 -1813.49966 104.58750 -1036.20572 -0.00827 0.00000 0.00000 0.00000 - C 2.62491 2.67617 4.35302 0.02508 -0.00310 0.07521 -1041.24081 1190.26551 -977.93160 -0.00588 0.00000 0.00000 0.00000 - C 1.78674 1.83896 0.05476 0.02163 -0.02179 -0.04260 288.04664 -475.44655 1257.76932 0.00972 0.00000 0.00000 0.00000 - C 2.61083 2.69957 0.90624 0.06539 0.00501 0.01706 -768.66447 757.40401 -905.26922 0.00596 0.00000 0.00000 0.00000 - C 1.76105 3.57288 1.78481 0.00008 -0.00228 0.04031 512.10974 -1835.06852 1596.62171 0.00784 0.00000 0.00000 0.00000 - C 2.73053 4.47541 2.74752 -0.03258 -0.00227 -0.05447 -786.02474 187.65229 1323.95041 -0.01756 0.00000 0.00000 0.00000 - C 3.57866 1.69963 1.81576 -0.02982 0.07353 -0.05099 698.33125 -786.93849 361.96370 -0.01204 0.00000 0.00000 0.00000 - C 4.44939 2.63475 2.66290 -0.00647 -0.00085 0.04207 1371.35867 -759.46951 771.15930 -0.00159 0.00000 0.00000 0.00000 - C 3.57122 -0.04039 0.01754 0.00864 0.03518 -0.02292 1628.90123 -1438.88987 -689.87358 0.00486 0.00000 0.00000 0.00000 - C 4.48010 0.89007 0.89300 0.00529 -0.04372 0.00247 134.41910 326.71530 427.82544 -0.00186 0.00000 0.00000 0.00000 -16 -time= 937.000 (fs) Energy= -92.29218 (Hartree) Temperature= 1236.326 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02177 3.55524 3.52193 -0.02909 0.02148 0.03716 1284.54154 -115.40601 -208.64649 -0.01277 0.00000 0.00000 0.00000 - C 0.95817 4.55095 4.43937 -0.06149 -0.07354 0.04101 829.66933 1682.18295 -781.66773 -0.00278 0.00000 0.00000 0.00000 - C -0.00905 1.83143 1.72171 -0.04243 -0.04331 -0.00629 -1645.65037 296.47947 -430.70324 0.02069 0.00000 0.00000 0.00000 - C 0.80034 2.60373 2.62703 0.07570 0.05374 0.00030 236.01400 22.90839 -936.96390 0.00083 0.00000 0.00000 0.00000 - C 1.75726 0.00459 1.86552 0.00765 0.02259 -0.09758 -743.60840 692.28219 575.46026 -0.00720 0.00000 0.00000 0.00000 - C 2.64892 0.90953 2.66632 0.06117 -0.08089 0.00704 -38.04392 -244.94830 -489.07368 0.02178 0.00000 0.00000 0.00000 - C 1.80642 1.72419 3.49066 -0.07223 0.05209 0.03155 -2196.32070 336.63275 -918.78911 -0.00913 0.00000 0.00000 0.00000 - C 2.61554 2.68794 4.34635 0.02270 -0.01035 0.07176 -937.59348 1177.39964 -667.10909 -0.00698 0.00000 0.00000 0.00000 - C 1.79051 1.83330 0.06558 0.02588 -0.00938 -0.05437 377.42707 -565.59153 1081.48875 0.01241 0.00000 0.00000 0.00000 - C 2.60585 2.70735 0.89789 0.07940 -0.00284 0.03007 -498.35989 778.05725 -834.88283 0.00611 0.00000 0.00000 0.00000 - C 1.76617 3.55443 1.80244 -0.00703 0.01708 0.02448 512.36855 -1844.54650 1763.14165 0.00567 0.00000 0.00000 0.00000 - C 2.72132 4.47719 2.75851 -0.01750 -0.01464 -0.05739 -920.79214 178.20103 1098.62438 -0.01988 0.00000 0.00000 0.00000 - C 3.58441 1.69480 1.81727 -0.03377 0.07737 -0.05220 574.99020 -483.00579 150.99833 -0.01063 0.00000 0.00000 0.00000 - C 4.46284 2.62712 2.67235 -0.01233 -0.00365 0.03324 1344.55465 -763.03785 944.97511 -0.00236 0.00000 0.00000 0.00000 - C 3.58787 -0.05332 0.00969 -0.00382 0.04808 -0.01176 1664.55630 -1293.48264 -784.76434 0.00514 0.00000 0.00000 0.00000 - C 4.48166 0.89153 0.89738 0.00758 -0.05444 0.00367 156.24726 145.87495 437.91191 -0.00090 0.00000 0.00000 0.00000 -16 -time= 938.000 (fs) Energy= -92.28863 (Hartree) Temperature= 1183.392 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03341 3.55498 3.52138 -0.03327 0.02620 0.02942 1164.18130 -26.45491 -55.17724 -0.01466 0.00000 0.00000 0.00000 - C 0.96392 4.56473 4.43325 -0.07775 -0.08633 0.05516 575.31527 1378.29988 -612.28049 -0.00399 0.00000 0.00000 0.00000 - C -0.02726 1.83261 1.71714 -0.03421 -0.03595 -0.00603 -1821.17755 117.57793 -456.88037 0.01987 0.00000 0.00000 0.00000 - C 0.80583 2.60618 2.61767 0.06015 0.04406 0.00616 548.89499 245.25907 -935.88581 0.00300 0.00000 0.00000 0.00000 - C 1.75014 0.01245 1.86724 0.01612 0.01938 -0.09849 -712.06316 785.82344 171.81034 -0.00574 0.00000 0.00000 0.00000 - C 2.65107 0.90373 2.66172 0.05266 -0.06792 0.01459 214.76616 -579.22009 -460.14318 0.02279 0.00000 0.00000 0.00000 - C 1.78147 1.72971 3.48277 -0.04640 0.04401 0.03322 -2495.04808 552.16280 -788.52596 -0.01021 0.00000 0.00000 0.00000 - C 2.60710 2.69929 4.34265 0.01949 -0.01633 0.06512 -843.85177 1134.74987 -370.61201 -0.00800 0.00000 0.00000 0.00000 - C 1.79536 1.82726 0.07414 0.02943 0.00271 -0.06240 484.33886 -604.19975 856.49824 0.01498 0.00000 0.00000 0.00000 - C 2.60415 2.71502 0.89079 0.08918 -0.01051 0.04115 -170.17709 766.46432 -710.75305 0.00579 0.00000 0.00000 0.00000 - C 1.77101 3.53669 1.82109 -0.01107 0.03498 0.00754 483.21649 -1773.77934 1864.17464 0.00349 0.00000 0.00000 0.00000 - C 2.71139 4.47837 2.76712 -0.00279 -0.02543 -0.05962 -993.25649 117.83595 861.16894 -0.02134 0.00000 0.00000 0.00000 - C 3.58876 1.69317 1.81662 -0.03517 0.07694 -0.05055 435.26688 -162.97562 -64.99597 -0.00896 0.00000 0.00000 0.00000 - C 4.47577 2.61934 2.68317 -0.01691 -0.00459 0.02047 1293.45398 -777.96379 1082.24153 -0.00310 0.00000 0.00000 0.00000 - C 3.60435 -0.06427 0.00135 -0.01641 0.05786 0.00135 1648.67460 -1094.53689 -833.55844 0.00555 0.00000 0.00000 0.00000 - C 4.48354 0.89074 0.90191 0.00732 -0.06005 0.00360 187.46560 -79.04286 452.91884 0.00053 0.00000 0.00000 0.00000 -16 -time= 939.000 (fs) Energy= -92.28592 (Hartree) Temperature= 1142.574 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04368 3.55580 3.52204 -0.03518 0.02904 0.02120 1026.54438 82.11700 66.28269 -0.01578 0.00000 0.00000 0.00000 - C 0.96646 4.57494 4.42941 -0.08995 -0.09501 0.06371 253.78003 1021.60841 -384.40537 -0.00517 0.00000 0.00000 0.00000 - C -0.04689 1.83230 1.71232 -0.02362 -0.02755 -0.00378 -1962.73348 -30.79403 -481.98806 0.01732 0.00000 0.00000 0.00000 - C 0.81380 2.61046 2.60857 0.03923 0.03323 0.01331 797.49083 427.67896 -910.59825 0.00558 0.00000 0.00000 0.00000 - C 1.74368 0.02111 1.86488 0.02357 0.01282 -0.09422 -645.51151 866.21051 -235.58155 -0.00469 0.00000 0.00000 0.00000 - C 2.65539 0.89514 2.65772 0.04091 -0.05015 0.02009 432.37493 -859.80004 -399.99487 0.02332 0.00000 0.00000 0.00000 - C 1.75460 1.73705 3.47626 -0.01722 0.03263 0.03471 -2686.99295 734.36890 -651.35532 -0.01101 0.00000 0.00000 0.00000 - C 2.59946 2.70996 4.34163 0.01591 -0.02083 0.05613 -763.38030 1067.48385 -101.53649 -0.00865 0.00000 0.00000 0.00000 - C 1.80141 1.82133 0.08013 0.03107 0.01258 -0.06515 605.92989 -592.75354 598.32543 0.01702 0.00000 0.00000 0.00000 - C 2.60613 2.72225 0.88538 0.09475 -0.01781 0.04999 198.43539 723.27452 -540.79089 0.00471 0.00000 0.00000 0.00000 - C 1.77538 3.52040 1.84004 -0.01158 0.05084 -0.01021 437.36130 -1628.91249 1895.17230 0.00178 0.00000 0.00000 0.00000 - C 2.70134 4.47850 2.77327 0.01079 -0.03379 -0.06121 -1004.86863 12.94986 614.48284 -0.02150 0.00000 0.00000 0.00000 - C 3.59166 1.69473 1.81388 -0.03418 0.07223 -0.04642 289.75946 155.37169 -274.17895 -0.00707 0.00000 0.00000 0.00000 - C 4.48801 2.61138 2.69484 -0.02037 -0.00306 0.00448 1223.43479 -796.70189 1166.69704 -0.00371 0.00000 0.00000 0.00000 - C 3.62016 -0.07282 -0.00693 -0.02865 0.06418 0.01555 1580.74905 -855.05157 -828.14621 0.00598 0.00000 0.00000 0.00000 - C 4.48571 0.88747 0.90659 0.00466 -0.06034 0.00230 217.62680 -327.05013 467.61565 0.00187 0.00000 0.00000 0.00000 -16 -time= 940.000 (fs) Energy= -92.28376 (Hartree) Temperature= 1111.128 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05249 3.55782 3.52358 -0.03526 0.02995 0.01327 881.06678 202.43454 153.79794 -0.01628 0.00000 0.00000 0.00000 - C 0.96528 4.58124 4.42819 -0.09630 -0.09829 0.06566 -118.16688 629.05028 -121.10723 -0.00631 0.00000 0.00000 0.00000 - C -0.06750 1.83086 1.70734 -0.01172 -0.01933 -0.00010 -2060.41287 -144.44403 -497.72839 0.01343 0.00000 0.00000 0.00000 - C 0.82340 2.61611 2.60001 0.01454 0.02215 0.02149 959.67092 565.33573 -855.68193 0.00828 0.00000 0.00000 0.00000 - C 1.73820 0.03031 1.85863 0.02979 0.00354 -0.08510 -548.09184 919.48233 -625.26015 -0.00401 0.00000 0.00000 0.00000 - C 2.66141 0.88447 2.65454 0.02740 -0.02932 0.02269 601.48510 -1066.90809 -317.07915 0.02368 0.00000 0.00000 0.00000 - C 1.72702 1.74575 3.47118 0.01304 0.01891 0.03691 -2758.23654 869.51849 -507.95683 -0.01122 0.00000 0.00000 0.00000 - C 2.59249 2.71978 4.34293 0.01225 -0.02375 0.04527 -697.65107 981.63662 130.42564 -0.00881 0.00000 0.00000 0.00000 - C 1.80876 1.81593 0.08341 0.02979 0.01886 -0.06180 734.36778 -540.49597 328.81776 0.01813 0.00000 0.00000 0.00000 - C 2.61203 2.72875 0.88203 0.09619 -0.02466 0.05631 590.13786 649.88621 -334.25041 0.00317 0.00000 0.00000 0.00000 - C 1.77927 3.50622 1.85856 -0.00853 0.06427 -0.02830 389.43373 -1418.44473 1852.84133 0.00064 0.00000 0.00000 0.00000 - C 2.69174 4.47723 2.77688 0.02250 -0.03909 -0.06195 -960.27424 -126.52061 361.29155 -0.02063 0.00000 0.00000 0.00000 - C 3.59314 1.69927 1.80922 -0.03107 0.06358 -0.03998 148.39329 454.26802 -466.23282 -0.00527 0.00000 0.00000 0.00000 - C 4.49940 2.60329 2.70669 -0.02293 0.00123 -0.01349 1139.16128 -809.09290 1185.10122 -0.00398 0.00000 0.00000 0.00000 - C 3.63478 -0.07871 -0.01457 -0.03982 0.06678 0.02954 1462.26776 -589.44852 -763.97533 0.00637 0.00000 0.00000 0.00000 - C 4.48808 0.88171 0.91136 0.00014 -0.05562 -0.00009 236.84894 -576.25737 476.99680 0.00281 0.00000 0.00000 0.00000 -16 -time= 941.000 (fs) Energy= -92.28175 (Hartree) Temperature= 1084.295 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05984 3.56109 3.52567 -0.03398 0.02900 0.00639 735.29287 326.44583 208.57189 -0.01611 0.00000 0.00000 0.00000 - C 0.96012 4.58346 4.42970 -0.09589 -0.09544 0.06097 -516.33858 222.88387 150.29872 -0.00722 0.00000 0.00000 0.00000 - C -0.08858 1.82862 1.70236 0.00057 -0.01220 0.00458 -2108.89024 -224.15145 -498.22576 0.00864 0.00000 0.00000 0.00000 - C 0.83360 2.62269 2.59234 -0.01172 0.01166 0.03001 1019.77352 657.12179 -766.90726 0.01099 0.00000 0.00000 0.00000 - C 1.73395 0.03965 1.84886 0.03474 -0.00777 -0.07185 -424.92773 934.33250 -977.20052 -0.00358 0.00000 0.00000 0.00000 - C 2.66856 0.87259 2.65231 0.01323 -0.00703 0.02200 714.76868 -1187.92440 -223.35114 0.02378 0.00000 0.00000 0.00000 - C 1.69998 1.75522 3.46762 0.04195 0.00392 0.04016 -2704.32993 947.89811 -355.42230 -0.01075 0.00000 0.00000 0.00000 - C 2.58602 2.72862 4.34611 0.00875 -0.02521 0.03319 -647.02341 883.65683 317.52195 -0.00836 0.00000 0.00000 0.00000 - C 1.81733 1.81130 0.08415 0.02514 0.02093 -0.05249 857.52839 -462.32962 73.23808 0.01813 0.00000 0.00000 0.00000 - C 2.62191 2.73423 0.88102 0.09379 -0.03068 0.05982 987.83198 548.14664 -101.50336 0.00128 0.00000 0.00000 0.00000 - C 1.78282 3.49469 1.87592 -0.00253 0.07479 -0.04609 354.16886 -1152.52757 1735.73623 0.00012 0.00000 0.00000 0.00000 - C 2.68307 4.47435 2.77793 0.03198 -0.04102 -0.06151 -867.23146 -287.93267 105.05818 -0.01905 0.00000 0.00000 0.00000 - C 3.59334 1.70644 1.80290 -0.02609 0.05139 -0.03146 19.94618 717.36419 -631.62395 -0.00370 0.00000 0.00000 0.00000 - C 4.50984 2.59525 2.71798 -0.02509 0.00812 -0.03200 1044.34867 -803.81807 1129.22017 -0.00386 0.00000 0.00000 0.00000 - C 3.64776 -0.08185 -0.02099 -0.04926 0.06565 0.04200 1297.64848 -313.15430 -641.94013 0.00653 0.00000 0.00000 0.00000 - C 4.49046 0.87365 0.91612 -0.00566 -0.04641 -0.00326 237.43373 -806.01168 476.52920 0.00317 0.00000 0.00000 0.00000 -16 -time= 942.000 (fs) Energy= -92.27958 (Hartree) Temperature= 1057.193 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06579 3.56555 3.52801 -0.03167 0.02614 0.00106 594.83308 446.41173 234.85661 -0.01511 0.00000 0.00000 0.00000 - C 0.95099 4.58175 4.43372 -0.08889 -0.08681 0.05055 -912.77974 -171.62408 402.26286 -0.00761 0.00000 0.00000 0.00000 - C -0.10965 1.82587 1.69757 0.01234 -0.00673 0.00991 -2106.52906 -274.51831 -479.40431 0.00300 0.00000 0.00000 0.00000 - C 0.84331 2.62974 2.58591 -0.03687 0.00251 0.03793 971.33421 705.41370 -642.93466 0.01336 0.00000 0.00000 0.00000 - C 1.73114 0.04867 1.83611 0.03838 -0.01998 -0.05521 -281.28045 902.28360 -1274.38377 -0.00323 0.00000 0.00000 0.00000 - C 2.67625 0.86042 2.65099 -0.00084 0.01531 0.01832 769.47104 -1216.90033 -132.49682 0.02325 0.00000 0.00000 0.00000 - C 1.67467 1.76487 3.46573 0.06767 -0.01135 0.04410 -2530.86213 964.17076 -189.50730 -0.00946 0.00000 0.00000 0.00000 - C 2.57991 2.73641 4.35066 0.00556 -0.02557 0.02043 -610.84437 779.50050 454.62770 -0.00718 0.00000 0.00000 0.00000 - C 1.82695 1.80754 0.08271 0.01756 0.01917 -0.03864 961.50144 -375.72025 -143.89515 0.01703 0.00000 0.00000 0.00000 - C 2.63567 2.73844 0.88248 0.08774 -0.03550 0.06015 1375.62530 421.37716 145.68735 -0.00103 0.00000 0.00000 0.00000 - C 1.78625 3.48626 1.89137 0.00517 0.08180 -0.06269 343.74038 -843.23095 1545.05676 0.00012 0.00000 0.00000 0.00000 - C 2.67572 4.46978 2.77644 0.03897 -0.03961 -0.05950 -734.98251 -457.46300 -149.36364 -0.01683 0.00000 0.00000 0.00000 - C 3.59246 1.71574 1.79528 -0.01952 0.03634 -0.02111 -87.91015 929.92641 -761.81618 -0.00215 0.00000 0.00000 0.00000 - C 4.51925 2.58755 2.72795 -0.02717 0.01717 -0.04941 940.63762 -770.16434 996.79840 -0.00357 0.00000 0.00000 0.00000 - C 3.65870 -0.08226 -0.02567 -0.05651 0.06090 0.05171 1094.00110 -41.64815 -468.41947 0.00641 0.00000 0.00000 0.00000 - C 4.49260 0.86367 0.92075 -0.01180 -0.03353 -0.00693 214.04424 -997.81445 462.93161 0.00300 0.00000 0.00000 0.00000 -16 -time= 943.000 (fs) Energy= -92.27720 (Hartree) Temperature= 1027.079 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07043 3.57109 3.53041 -0.02880 0.02146 -0.00245 463.87890 554.41779 239.05714 -0.01350 0.00000 0.00000 0.00000 - C 0.93819 4.57644 4.43983 -0.07643 -0.07345 0.03604 -1280.33892 -530.59098 611.07738 -0.00746 0.00000 0.00000 0.00000 - C -0.13020 1.82285 1.69318 0.02306 -0.00323 0.01565 -2055.54848 -302.39991 -438.60697 -0.00287 0.00000 0.00000 0.00000 - C 0.85150 2.63690 2.58105 -0.05815 -0.00472 0.04434 818.88020 715.72195 -486.26741 0.01495 0.00000 0.00000 0.00000 - C 1.72991 0.05687 1.82109 0.04048 -0.03210 -0.03621 -122.62829 819.58823 -1502.81056 -0.00265 0.00000 0.00000 0.00000 - C 2.68391 0.84888 2.65042 -0.01433 0.03639 0.01233 765.96003 -1153.65749 -56.93995 0.02229 0.00000 0.00000 0.00000 - C 1.65216 1.77404 3.46566 0.08872 -0.02582 0.04784 -2251.10153 917.15686 -7.32839 -0.00787 0.00000 0.00000 0.00000 - C 2.57403 2.74315 4.35604 0.00296 -0.02515 0.00751 -587.88535 673.71006 538.91978 -0.00566 0.00000 0.00000 0.00000 - C 1.83729 1.80458 0.07967 0.00817 0.01467 -0.02227 1034.06422 -296.54237 -303.81772 0.01499 0.00000 0.00000 0.00000 - C 2.65305 2.74119 0.88642 0.07821 -0.03859 0.05698 1738.34904 274.54570 394.20705 -0.00356 0.00000 0.00000 0.00000 - C 1.78990 3.48121 1.90423 0.01290 0.08466 -0.07701 365.08920 -505.07214 1285.68964 0.00032 0.00000 0.00000 0.00000 - C 2.66998 4.46356 2.77248 0.04344 -0.03489 -0.05554 -573.89886 -621.31660 -395.55268 -0.01419 0.00000 0.00000 0.00000 - C 3.59078 1.72654 1.78679 -0.01156 0.01931 -0.00918 -168.65421 1080.10844 -849.28584 -0.00043 0.00000 0.00000 0.00000 - C 4.52753 2.58055 2.73587 -0.02929 0.02750 -0.06421 828.26692 -699.24155 792.35464 -0.00333 0.00000 0.00000 0.00000 - C 3.66730 -0.08016 -0.02822 -0.06141 0.05285 0.05780 860.31760 210.07528 -254.79007 0.00615 0.00000 0.00000 0.00000 - C 4.49425 0.85231 0.92509 -0.01764 -0.01799 -0.01065 165.24954 -1136.50326 434.09395 0.00281 0.00000 0.00000 0.00000 -16 -time= 944.000 (fs) Energy= -92.27483 (Hartree) Temperature= 995.081 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07388 3.57752 3.53269 -0.02588 0.01516 -0.00416 344.70615 642.92633 228.67186 -0.01138 0.00000 0.00000 0.00000 - C 0.92222 4.56810 4.44743 -0.06004 -0.05690 0.01964 -1596.42028 -834.49536 759.82639 -0.00669 0.00000 0.00000 0.00000 - C -0.14981 1.81969 1.68944 0.03258 -0.00158 0.02145 -1960.28832 -315.99794 -374.13593 -0.00833 0.00000 0.00000 0.00000 - C 0.85728 2.64386 2.57802 -0.07340 -0.00969 0.04849 578.37263 695.97700 -303.18758 0.01566 0.00000 0.00000 0.00000 - C 1.73036 0.06373 1.80456 0.04065 -0.04305 -0.01585 44.65957 686.63433 -1652.77964 -0.00159 0.00000 0.00000 0.00000 - C 2.69098 0.83885 2.65035 -0.02676 0.05521 0.00508 706.64282 -1003.45159 -6.23156 0.02093 0.00000 0.00000 0.00000 - C 1.63332 1.78214 3.46756 0.10435 -0.03843 0.05021 -1884.37449 810.16391 190.22831 -0.00654 0.00000 0.00000 0.00000 - C 2.56827 2.74884 4.36174 0.00132 -0.02453 -0.00489 -575.71547 569.49604 569.72713 -0.00430 0.00000 0.00000 0.00000 - C 1.84797 1.80222 0.07571 -0.00168 0.00876 -0.00600 1067.76173 -236.13959 -396.14728 0.01237 0.00000 0.00000 0.00000 - C 2.67367 2.74234 0.89271 0.06519 -0.03950 0.05009 2061.61850 114.76992 629.52456 -0.00620 0.00000 0.00000 0.00000 - C 1.79409 3.47966 1.91390 0.01898 0.08250 -0.08806 418.34824 -155.26804 967.03591 0.00037 0.00000 0.00000 0.00000 - C 2.66603 4.45591 2.76623 0.04550 -0.02721 -0.04939 -394.39439 -765.81793 -625.42828 -0.01131 0.00000 0.00000 0.00000 - C 3.58861 1.73814 1.77792 -0.00252 0.00130 0.00401 -216.55259 1159.72702 -887.49230 0.00145 0.00000 0.00000 0.00000 - C 4.53460 2.57470 2.74114 -0.03110 0.03808 -0.07526 707.08501 -585.77804 526.62163 -0.00319 0.00000 0.00000 0.00000 - C 3.67336 -0.07588 -0.02838 -0.06398 0.04214 0.05955 606.31888 428.36936 -16.04755 0.00581 0.00000 0.00000 0.00000 - C 4.49517 0.84019 0.92899 -0.02238 -0.00086 -0.01404 92.23204 -1211.11541 389.81433 0.00293 0.00000 0.00000 0.00000 -16 -time= 945.000 (fs) Energy= -92.27287 (Hartree) Temperature= 965.732 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07625 3.58458 3.53480 -0.02340 0.00760 -0.00440 237.46829 705.25035 211.26190 -0.00870 0.00000 0.00000 0.00000 - C 0.90377 4.55740 4.45584 -0.04130 -0.03870 0.00326 -1844.88908 -1070.11711 840.79346 -0.00523 0.00000 0.00000 0.00000 - C -0.16807 1.81646 1.68658 0.04066 -0.00125 0.02692 -1825.80894 -322.90074 -285.68707 -0.01314 0.00000 0.00000 0.00000 - C 0.86003 2.65041 2.57699 -0.08109 -0.01246 0.05002 274.69641 655.53932 -102.91811 0.01556 0.00000 0.00000 0.00000 - C 1.73248 0.06882 1.78737 0.03835 -0.05197 0.00480 212.50435 508.29266 -1718.54420 -0.00006 0.00000 0.00000 0.00000 - C 2.69693 0.83109 2.65050 -0.03760 0.07088 -0.00219 595.79693 -775.55934 14.54343 0.01920 0.00000 0.00000 0.00000 - C 1.61878 1.78865 3.47153 0.11419 -0.04834 0.05043 -1453.14281 650.90425 397.60136 -0.00579 0.00000 0.00000 0.00000 - C 2.56257 2.75352 4.36723 0.00088 -0.02420 -0.01612 -570.48376 467.71834 549.28831 -0.00318 0.00000 0.00000 0.00000 - C 1.85857 1.80022 0.07150 -0.01095 0.00268 0.00809 1060.61830 -200.28786 -421.19435 0.00950 0.00000 0.00000 0.00000 - C 2.69698 2.74185 0.90108 0.04889 -0.03793 0.03966 2330.95033 -48.88953 836.40595 -0.00890 0.00000 0.00000 0.00000 - C 1.79905 3.48151 1.91993 0.02197 0.07482 -0.09499 496.60172 185.46645 602.73745 0.00000 0.00000 0.00000 0.00000 - C 2.66397 4.44712 2.75793 0.04532 -0.01703 -0.04098 -206.47731 -878.69158 -829.87104 -0.00830 0.00000 0.00000 0.00000 - C 3.58634 1.74979 1.76920 0.00731 -0.01656 0.01801 -227.17088 1164.76613 -871.14914 0.00368 0.00000 0.00000 0.00000 - C 4.54038 2.57041 2.74329 -0.03214 0.04771 -0.08176 578.27650 -428.68773 215.23320 -0.00350 0.00000 0.00000 0.00000 - C 3.67678 -0.06986 -0.02608 -0.06452 0.02952 0.05676 341.59388 602.23788 229.95391 0.00545 0.00000 0.00000 0.00000 - C 4.49517 0.82804 0.93231 -0.02536 0.01662 -0.01679 -0.53392 -1215.04150 331.54494 0.00340 0.00000 0.00000 0.00000 -16 -time= 946.000 (fs) Energy= -92.27172 (Hartree) Temperature= 944.826 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07765 3.59194 3.53673 -0.02188 -0.00073 -0.00359 140.39089 736.33032 192.88735 -0.00552 0.00000 0.00000 0.00000 - C 0.88361 4.54509 4.46438 -0.02140 -0.02029 -0.01142 -2015.96443 -1230.50120 854.08155 -0.00332 0.00000 0.00000 0.00000 - C -0.18465 1.81317 1.68484 0.04735 -0.00158 0.03173 -1658.01494 -328.41553 -174.56290 -0.01702 0.00000 0.00000 0.00000 - C 0.85942 2.65645 2.57803 -0.08075 -0.01339 0.04891 -60.88617 603.66764 103.71738 0.01467 0.00000 0.00000 0.00000 - C 1.73619 0.07175 1.77038 0.03306 -0.05788 0.02459 370.76026 293.06818 -1698.86943 0.00174 0.00000 0.00000 0.00000 - C 2.70134 0.82626 2.65055 -0.04631 0.08274 -0.00835 440.01981 -482.84506 5.28846 0.01718 0.00000 0.00000 0.00000 - C 1.60897 1.79316 3.47759 0.11793 -0.05481 0.04774 -981.33482 450.69348 605.90512 -0.00576 0.00000 0.00000 0.00000 - C 2.55690 2.75719 4.37206 0.00188 -0.02479 -0.02556 -567.17025 367.30025 482.47070 -0.00234 0.00000 0.00000 0.00000 - C 1.86872 1.79832 0.06762 -0.01896 -0.00264 0.01854 1015.03757 -189.57644 -387.94228 0.00658 0.00000 0.00000 0.00000 - C 2.72230 2.73979 0.91108 0.02967 -0.03374 0.02589 2532.79223 -206.08138 1000.20464 -0.01155 0.00000 0.00000 0.00000 - C 1.80493 3.48646 1.92203 0.02114 0.06176 -0.09739 587.13196 494.44327 209.82233 -0.00072 0.00000 0.00000 0.00000 - C 2.66377 4.43762 2.74793 0.04309 -0.00485 -0.03037 -19.42951 -949.47227 -999.49200 -0.00518 0.00000 0.00000 0.00000 - C 3.58437 1.76075 1.76123 0.01762 -0.03335 0.03224 -197.24751 1095.92190 -796.89159 0.00623 0.00000 0.00000 0.00000 - C 4.54484 2.56809 2.74206 -0.03185 0.05541 -0.08321 445.09971 -231.79566 -122.98873 -0.00433 0.00000 0.00000 0.00000 - C 3.67753 -0.06262 -0.02143 -0.06338 0.01582 0.04951 74.51821 723.93146 464.42516 0.00516 0.00000 0.00000 0.00000 - C 4.49411 0.81658 0.93493 -0.02618 0.03334 -0.01856 -105.70301 -1146.66895 261.94424 0.00417 0.00000 0.00000 0.00000 -16 -time= 947.000 (fs) Energy= -92.27152 (Hartree) Temperature= 936.033 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07815 3.59927 3.53851 -0.02166 -0.00928 -0.00243 49.66330 733.02810 177.84438 -0.00191 0.00000 0.00000 0.00000 - C 0.86257 4.53194 4.47244 -0.00121 -0.00277 -0.02327 -2104.72956 -1314.64367 806.69012 -0.00118 0.00000 0.00000 0.00000 - C -0.19927 1.80982 1.68440 0.05292 -0.00180 0.03547 -1462.51583 -335.21782 -43.54741 -0.01982 0.00000 0.00000 0.00000 - C 0.85547 2.66193 2.58108 -0.07308 -0.01326 0.04541 -395.00908 548.02938 305.73522 0.01282 0.00000 0.00000 0.00000 - C 1.74126 0.07228 1.75441 0.02453 -0.06009 0.04225 507.18090 53.49411 -1597.38678 0.00363 0.00000 0.00000 0.00000 - C 2.70382 0.82485 2.65026 -0.05234 0.09023 -0.01256 248.27933 -141.00746 -29.42584 0.01483 0.00000 0.00000 0.00000 - C 1.60403 1.79539 3.48562 0.11589 -0.05750 0.04189 -494.01159 223.83247 803.12116 -0.00627 0.00000 0.00000 0.00000 - C 2.55130 2.75984 4.37583 0.00451 -0.02661 -0.03266 -559.65617 264.54814 376.61149 -0.00204 0.00000 0.00000 0.00000 - C 1.87809 1.79631 0.06450 -0.02559 -0.00653 0.02476 936.38349 -200.74264 -311.48049 0.00368 0.00000 0.00000 0.00000 - C 2.74886 2.73633 0.92215 0.00814 -0.02707 0.00944 2655.19534 -345.82859 1107.06571 -0.01366 0.00000 0.00000 0.00000 - C 1.81167 3.49395 1.92010 0.01665 0.04426 -0.09528 674.28446 749.51340 -193.02067 -0.00142 0.00000 0.00000 0.00000 - C 2.66536 4.42793 2.73668 0.03914 0.00841 -0.01790 158.46233 -969.79463 -1125.24053 -0.00179 0.00000 0.00000 0.00000 - C 3.58312 1.77033 1.75460 0.02799 -0.04826 0.04609 -124.66461 957.78475 -663.76068 0.00865 0.00000 0.00000 0.00000 - C 4.54797 2.56806 2.73739 -0.02978 0.06026 -0.07958 313.15545 -2.96114 -467.18699 -0.00548 0.00000 0.00000 0.00000 - C 3.67565 -0.05473 -0.01475 -0.06088 0.00191 0.03821 -187.78920 789.06093 668.93664 0.00496 0.00000 0.00000 0.00000 - C 4.49197 0.80649 0.93678 -0.02459 0.04832 -0.01924 -214.22856 -1009.09531 185.04468 0.00500 0.00000 0.00000 0.00000 -16 -time= 948.000 (fs) Energy= -92.27207 (Hartree) Temperature= 938.860 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07775 3.60622 3.54019 -0.02296 -0.01732 -0.00137 -40.04364 694.60816 167.63188 0.00229 0.00000 0.00000 0.00000 - C 0.84147 4.51868 4.47955 0.01881 0.01314 -0.03170 -2109.90350 -1326.15831 710.31851 0.00119 0.00000 0.00000 0.00000 - C -0.21171 1.80639 1.68543 0.05756 -0.00137 0.03779 -1243.87268 -342.71250 102.94801 -0.02152 0.00000 0.00000 0.00000 - C 0.84850 2.66686 2.58602 -0.05964 -0.01304 0.04007 -697.33264 493.15069 493.33940 0.00992 0.00000 0.00000 0.00000 - C 1.74735 0.07033 1.74018 0.01306 -0.05808 0.05677 608.43928 -194.99720 -1422.86362 0.00544 0.00000 0.00000 0.00000 - C 2.70414 0.82717 2.64944 -0.05520 0.09290 -0.01430 31.72766 231.99852 -81.49706 0.01208 0.00000 0.00000 0.00000 - C 1.60388 1.79525 3.49539 0.10862 -0.05639 0.03281 -15.03040 -13.97442 976.14058 -0.00690 0.00000 0.00000 0.00000 - C 2.54589 2.76138 4.37824 0.00863 -0.02985 -0.03696 -541.18920 154.48424 241.43919 -0.00234 0.00000 0.00000 0.00000 - C 1.88639 1.79403 0.06241 -0.03092 -0.00872 0.02671 830.43116 -227.77968 -209.28055 0.00039 0.00000 0.00000 0.00000 - C 2.77574 2.73175 0.93361 -0.01492 -0.01835 -0.00868 2688.67549 -457.81948 1145.93221 -0.01462 0.00000 0.00000 0.00000 - C 1.81910 3.50328 1.91422 0.00941 0.02401 -0.08918 742.95863 932.43930 -587.10976 -0.00190 0.00000 0.00000 0.00000 - C 2.66856 4.41858 2.72469 0.03361 0.02174 -0.00410 320.13062 -935.09546 -1199.40749 0.00198 0.00000 0.00000 0.00000 - C 3.58303 1.77791 1.74986 0.03782 -0.06041 0.05873 -9.09208 758.18207 -473.34894 0.01047 0.00000 0.00000 0.00000 - C 4.54987 2.57052 2.72942 -0.02573 0.06174 -0.07097 189.84504 246.11450 -796.36789 -0.00673 0.00000 0.00000 0.00000 - C 3.67125 -0.04676 -0.00648 -0.05720 -0.01132 0.02366 -439.66617 796.91147 826.76434 0.00470 0.00000 0.00000 0.00000 - C 4.48881 0.79839 0.93783 -0.02069 0.06066 -0.01882 -316.07758 -809.35191 105.36120 0.00556 0.00000 0.00000 0.00000 -16 -time= 949.000 (fs) Energy= -92.27303 (Hartree) Temperature= 949.398 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07640 3.61245 3.54181 -0.02563 -0.02418 -0.00086 -135.04026 623.18575 161.84357 0.00724 0.00000 0.00000 0.00000 - C 0.82115 4.50597 4.48534 0.03815 0.02703 -0.03672 -2032.20941 -1271.64990 579.11896 0.00334 0.00000 0.00000 0.00000 - C -0.22177 1.80291 1.68802 0.06152 0.00006 0.03851 -1005.94804 -348.19437 259.08719 -0.02192 0.00000 0.00000 0.00000 - C 0.83906 2.67125 2.59260 -0.04240 -0.01329 0.03340 -943.96259 439.40354 658.90257 0.00589 0.00000 0.00000 0.00000 - C 1.75397 0.06598 1.72830 -0.00077 -0.05182 0.06751 662.35253 -434.95969 -1188.27530 0.00685 0.00000 0.00000 0.00000 - C 2.70217 0.83334 2.64804 -0.05470 0.09051 -0.01336 -196.55829 616.28470 -140.73771 0.00887 0.00000 0.00000 0.00000 - C 1.60822 1.79278 3.50650 0.09678 -0.05175 0.02094 433.97674 -246.96556 1111.68999 -0.00720 0.00000 0.00000 0.00000 - C 2.54083 2.76170 4.37912 0.01397 -0.03430 -0.03810 -505.56085 31.25532 88.50747 -0.00291 0.00000 0.00000 0.00000 - C 1.89342 1.79140 0.06142 -0.03510 -0.00921 0.02504 702.53166 -263.67682 -98.96004 -0.00362 0.00000 0.00000 0.00000 - C 2.80201 2.72641 0.94471 -0.03828 -0.00862 -0.02691 2626.92331 -533.52966 1109.92281 -0.01451 0.00000 0.00000 0.00000 - C 1.82692 3.51360 1.90466 0.00072 0.00313 -0.07977 781.80308 1031.86635 -955.94562 -0.00171 0.00000 0.00000 0.00000 - C 2.67315 4.41013 2.71252 0.02650 0.03394 0.01020 459.00783 -845.02213 -1216.47795 0.00597 0.00000 0.00000 0.00000 - C 3.58450 1.78299 1.74756 0.04631 -0.06886 0.06897 147.21906 508.56935 -230.66663 0.01165 0.00000 0.00000 0.00000 - C 4.55070 2.57554 2.71853 -0.01994 0.05970 -0.05789 83.37872 501.56410 -1089.90360 -0.00772 0.00000 0.00000 0.00000 - C 3.66449 -0.03925 0.00277 -0.05238 -0.02297 0.00684 -676.22190 750.26784 924.46488 0.00421 0.00000 0.00000 0.00000 - C 4.48479 0.79281 0.93810 -0.01478 0.06956 -0.01726 -401.69160 -558.39882 27.42941 0.00557 0.00000 0.00000 0.00000 -16 -time= 950.000 (fs) Energy= -92.27412 (Hartree) Temperature= 963.177 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07399 3.61768 3.54339 -0.02933 -0.02922 -0.00112 -241.00590 523.49271 158.13825 0.01247 0.00000 0.00000 0.00000 - C 0.80240 4.49437 4.48961 0.05612 0.03839 -0.03863 -1874.47602 -1159.59822 427.17072 0.00527 0.00000 0.00000 0.00000 - C -0.22928 1.79944 1.69220 0.06489 0.00266 0.03747 -751.59200 -347.66266 418.15478 -0.02120 0.00000 0.00000 0.00000 - C 0.82786 2.67510 2.60057 -0.02351 -0.01446 0.02580 -1119.26261 384.74066 796.85509 0.00096 0.00000 0.00000 0.00000 - C 1.76056 0.05949 1.71921 -0.01583 -0.04189 0.07388 659.18390 -648.94197 -909.30443 0.00759 0.00000 0.00000 0.00000 - C 2.69794 0.84325 2.64608 -0.05085 0.08302 -0.01002 -422.71673 990.78903 -196.10277 0.00524 0.00000 0.00000 0.00000 - C 1.61656 1.78818 3.51848 0.08107 -0.04398 0.00706 834.11667 -460.65798 1198.14185 -0.00691 0.00000 0.00000 0.00000 - C 2.53635 2.76059 4.37843 0.02004 -0.03935 -0.03595 -447.80854 -110.29601 -69.16886 -0.00340 0.00000 0.00000 0.00000 - C 1.89899 1.78838 0.06146 -0.03824 -0.00811 0.02065 557.42411 -301.49204 4.43698 -0.00835 0.00000 0.00000 0.00000 - C 2.82670 2.72073 0.95469 -0.06037 0.00062 -0.04362 2468.65800 -568.90872 998.52217 -0.01379 0.00000 0.00000 0.00000 - C 1.83476 3.52405 1.89181 -0.00802 -0.01627 -0.06781 784.79995 1045.10080 -1285.90576 -0.00042 0.00000 0.00000 0.00000 - C 2.67884 4.40308 2.70078 0.01786 0.04381 0.02394 568.59065 -704.39871 -1174.42756 0.01016 0.00000 0.00000 0.00000 - C 3.58789 1.78524 1.74810 0.05237 -0.07238 0.07537 338.69638 224.14284 54.35105 0.01221 0.00000 0.00000 0.00000 - C 4.55071 2.58302 2.70523 -0.01281 0.05421 -0.04106 0.96242 748.66754 -1329.38182 -0.00825 0.00000 0.00000 0.00000 - C 3.65556 -0.03270 0.01229 -0.04636 -0.03216 -0.01093 -892.79311 655.55661 952.60872 0.00349 0.00000 0.00000 0.00000 - C 4.48016 0.79010 0.93766 -0.00738 0.07421 -0.01484 -462.77718 -270.53388 -44.08844 0.00494 0.00000 0.00000 0.00000 -16 -time= 951.000 (fs) Energy= -92.27526 (Hartree) Temperature= 977.838 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07037 3.62171 3.54492 -0.03344 -0.03205 -0.00194 -362.19531 402.92747 153.45480 0.01748 0.00000 0.00000 0.00000 - C 0.78598 4.48436 4.49228 0.07171 0.04691 -0.03804 -1642.37489 -1000.63850 267.39550 0.00711 0.00000 0.00000 0.00000 - C -0.23412 1.79607 1.69793 0.06788 0.00628 0.03479 -483.19423 -336.41651 573.01150 -0.01970 0.00000 0.00000 0.00000 - C 0.81570 2.67835 2.60961 -0.00462 -0.01643 0.01760 -1216.35750 325.19965 903.47676 -0.00426 0.00000 0.00000 0.00000 - C 1.76650 0.05127 1.71317 -0.03067 -0.02914 0.07562 593.81672 -821.88868 -603.91146 0.00755 0.00000 0.00000 0.00000 - C 2.69161 0.85659 2.64370 -0.04396 0.07060 -0.00477 -632.85381 1334.28859 -237.57159 0.00152 0.00000 0.00000 0.00000 - C 1.62826 1.78175 3.53076 0.06240 -0.03351 -0.00778 1169.39822 -642.28224 1227.27386 -0.00617 0.00000 0.00000 0.00000 - C 2.53271 2.75787 4.37625 0.02620 -0.04426 -0.03032 -364.86131 -272.76331 -217.84571 -0.00374 0.00000 0.00000 0.00000 - C 1.90298 1.78503 0.06236 -0.04038 -0.00580 0.01455 399.41298 -334.78962 89.77801 -0.01392 0.00000 0.00000 0.00000 - C 2.84889 2.71506 0.96288 -0.07933 0.00747 -0.05701 2219.14407 -566.12502 818.12539 -0.01261 0.00000 0.00000 0.00000 - C 1.84228 3.53383 1.87614 -0.01572 -0.03258 -0.05391 751.71849 978.06312 -1566.32263 0.00155 0.00000 0.00000 0.00000 - C 2.68526 4.39785 2.69002 0.00771 0.05023 0.03610 642.53762 -523.05184 -1075.48002 0.01463 0.00000 0.00000 0.00000 - C 3.59344 1.78449 1.75176 0.05497 -0.06997 0.07668 555.31434 -74.89125 365.90391 0.01210 0.00000 0.00000 0.00000 - C 4.55019 2.59275 2.69024 -0.00513 0.04576 -0.02142 -51.92382 973.04483 -1499.17471 -0.00780 0.00000 0.00000 0.00000 - C 3.64472 -0.02747 0.02137 -0.03900 -0.03814 -0.02834 -1084.37791 522.80921 907.37184 0.00240 0.00000 0.00000 0.00000 - C 4.47523 0.79047 0.93661 0.00084 0.07405 -0.01176 -493.20366 36.51410 -105.48545 0.00386 0.00000 0.00000 0.00000 -16 -time= 952.000 (fs) Energy= -92.27644 (Hartree) Temperature= 993.170 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06536 3.62442 3.54638 -0.03716 -0.03248 -0.00315 -500.30550 270.54931 145.44023 0.02210 0.00000 0.00000 0.00000 - C 0.77252 4.47630 4.49338 0.08412 0.05244 -0.03578 -1345.75210 -806.53571 110.09938 0.00857 0.00000 0.00000 0.00000 - C -0.23614 1.79297 1.70510 0.07043 0.01062 0.03066 -202.40847 -310.32004 716.84570 -0.01765 0.00000 0.00000 0.00000 - C 0.80335 2.68093 2.61937 0.01301 -0.01886 0.00895 -1235.33255 257.42658 976.22420 -0.00910 0.00000 0.00000 0.00000 - C 1.77117 0.04185 1.71025 -0.04364 -0.01464 0.07258 467.15967 -942.20302 -291.25383 0.00694 0.00000 0.00000 0.00000 - C 2.68347 0.87285 2.64113 -0.03455 0.05354 0.00176 -814.46427 1626.33410 -257.29829 -0.00217 0.00000 0.00000 0.00000 - C 1.64253 1.77395 3.54271 0.04167 -0.02105 -0.02242 1427.52654 -780.67099 1195.08549 -0.00509 0.00000 0.00000 0.00000 - C 2.53014 2.75331 4.37282 0.03166 -0.04801 -0.02140 -256.41772 -455.61575 -343.20705 -0.00393 0.00000 0.00000 0.00000 - C 1.90531 1.78145 0.06386 -0.04133 -0.00260 0.00777 232.60592 -358.61919 149.91796 -0.01982 0.00000 0.00000 0.00000 - C 2.86780 2.70971 0.96870 -0.09381 0.01073 -0.06582 1891.30434 -535.08777 582.41121 -0.01126 0.00000 0.00000 0.00000 - C 1.84915 3.54226 1.85825 -0.02170 -0.04461 -0.03857 686.86163 843.51691 -1789.22779 0.00347 0.00000 0.00000 0.00000 - C 2.69201 4.39470 2.68076 -0.00385 0.05253 0.04579 674.55991 -315.20555 -926.24681 0.01929 0.00000 0.00000 0.00000 - C 3.60127 1.78085 1.75859 0.05334 -0.06104 0.07209 782.72723 -364.03975 682.91344 0.01144 0.00000 0.00000 0.00000 - C 4.54946 2.60438 2.67436 0.00224 0.03482 0.00007 -72.97726 1162.37935 -1587.73446 -0.00639 0.00000 0.00000 0.00000 - C 3.63226 -0.02382 0.02927 -0.03014 -0.04045 -0.04399 -1245.50293 365.28047 790.16567 0.00116 0.00000 0.00000 0.00000 - C 4.47033 0.79390 0.93507 0.00918 0.06869 -0.00852 -489.58445 342.81105 -154.13504 0.00242 0.00000 0.00000 0.00000 -16 -time= 953.000 (fs) Energy= -92.27752 (Hartree) Temperature= 1008.390 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05883 3.62578 3.54770 -0.03970 -0.03058 -0.00432 -653.82569 136.34530 132.39335 0.02611 0.00000 0.00000 0.00000 - C 0.76254 4.47040 4.49301 0.09262 0.05491 -0.03238 -997.83027 -589.63090 -37.85238 0.00936 0.00000 0.00000 0.00000 - C -0.23525 1.79030 1.71354 0.07250 0.01528 0.02542 88.92827 -266.29811 843.58666 -0.01532 0.00000 0.00000 0.00000 - C 0.79153 2.68272 2.62950 0.02860 -0.02117 0.00006 -1181.39275 179.53290 1013.22821 -0.01298 0.00000 0.00000 0.00000 - C 1.77404 0.03183 1.71034 -0.05316 0.00045 0.06462 286.86636 -1002.61798 8.84320 0.00607 0.00000 0.00000 0.00000 - C 2.67390 0.89133 2.63863 -0.02333 0.03269 0.00870 -957.16453 1847.78173 -250.04222 -0.00579 0.00000 0.00000 0.00000 - C 1.65853 1.76527 3.55373 0.01997 -0.00716 -0.03578 1599.93209 -867.61048 1102.38755 -0.00369 0.00000 0.00000 0.00000 - C 2.52889 2.74677 4.36851 0.03578 -0.04982 -0.00950 -125.37638 -654.03431 -431.69171 -0.00398 0.00000 0.00000 0.00000 - C 1.90593 1.77776 0.06568 -0.04091 0.00110 0.00110 61.87458 -369.25999 182.04380 -0.02535 0.00000 0.00000 0.00000 - C 2.88284 2.70481 0.97180 -0.10325 0.00994 -0.06938 1503.58017 -490.62330 310.27933 -0.01011 0.00000 0.00000 0.00000 - C 1.85512 3.54885 1.83876 -0.02576 -0.05195 -0.02251 597.27754 659.18586 -1948.70880 0.00475 0.00000 0.00000 0.00000 - C 2.69859 4.39372 2.67339 -0.01627 0.05065 0.05239 658.76707 -97.93316 -736.92431 0.02386 0.00000 0.00000 0.00000 - C 3.61130 1.77468 1.76840 0.04736 -0.04579 0.06160 1003.40672 -616.30514 980.97939 0.01040 0.00000 0.00000 0.00000 - C 4.54882 2.61744 2.65849 0.00826 0.02201 0.02240 -63.58428 1306.43402 -1587.44370 -0.00429 0.00000 0.00000 0.00000 - C 3.61856 -0.02184 0.03535 -0.01986 -0.03895 -0.05683 -1369.97599 198.12462 608.27151 -0.00002 0.00000 0.00000 0.00000 - C 4.46582 0.80017 0.93317 0.01697 0.05819 -0.00551 -451.48291 626.90895 -189.34989 0.00097 0.00000 0.00000 0.00000 -16 -time= 954.000 (fs) Energy= -92.27817 (Hartree) Temperature= 1020.350 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05065 3.62588 3.54885 -0.04038 -0.02655 -0.00520 -817.93170 9.95207 114.51252 0.02906 0.00000 0.00000 0.00000 - C 0.75639 4.46678 4.49129 0.09668 0.05435 -0.02843 -614.84065 -362.55533 -171.73411 0.00956 0.00000 0.00000 0.00000 - C -0.23136 1.78827 1.72302 0.07386 0.01969 0.01935 388.72389 -203.08432 948.65711 -0.01312 0.00000 0.00000 0.00000 - C 0.78090 2.68364 2.63964 0.04163 -0.02271 -0.00871 -1063.11558 92.06022 1013.44998 -0.01548 0.00000 0.00000 0.00000 - C 1.77471 0.02182 1.71310 -0.05803 0.01548 0.05201 67.11735 -1000.70871 276.00159 0.00516 0.00000 0.00000 0.00000 - C 2.66336 0.91116 2.63649 -0.01125 0.00924 0.01519 -1053.58227 1982.97685 -214.09515 -0.00902 0.00000 0.00000 0.00000 - C 1.67535 1.75630 3.56327 -0.00174 0.00740 -0.04667 1682.53504 -897.14776 954.43375 -0.00213 0.00000 0.00000 0.00000 - C 2.52911 2.73817 4.36380 0.03819 -0.04915 0.00460 22.61949 -859.94871 -470.96966 -0.00399 0.00000 0.00000 0.00000 - C 1.90486 1.77411 0.06755 -0.03907 0.00495 -0.00492 -107.20977 -364.65198 186.56983 -0.02989 0.00000 0.00000 0.00000 - C 2.89360 2.70031 0.97204 -0.10773 0.00566 -0.06794 1076.75007 -449.45769 23.41563 -0.00946 0.00000 0.00000 0.00000 - C 1.86003 3.55330 1.81835 -0.02815 -0.05496 -0.00638 490.81496 444.45755 -2041.79713 0.00518 0.00000 0.00000 0.00000 - C 2.70451 4.39483 2.66819 -0.02881 0.04491 0.05548 591.52830 111.52051 -520.35474 0.02797 0.00000 0.00000 0.00000 - C 3.62330 1.76663 1.78075 0.03761 -0.02570 0.04627 1199.27353 -805.59012 1235.63398 0.00898 0.00000 0.00000 0.00000 - C 4.54853 2.63142 2.64354 0.01191 0.00805 0.04450 -29.37429 1397.49293 -1494.84562 -0.00162 0.00000 0.00000 0.00000 - C 3.60404 -0.02147 0.03908 -0.00846 -0.03394 -0.06603 -1452.03874 37.12006 373.27383 -0.00108 0.00000 0.00000 0.00000 - C 4.46201 0.80884 0.93105 0.02372 0.04313 -0.00320 -381.26964 867.56442 -212.15182 -0.00011 0.00000 0.00000 0.00000 -16 -time= 955.000 (fs) Energy= -92.27804 (Hartree) Temperature= 1024.249 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04080 3.62488 3.54978 -0.03878 -0.02088 -0.00569 -984.87781 -99.78816 93.01278 0.03098 0.00000 0.00000 0.00000 - C 0.75424 4.46540 4.48840 0.09618 0.05082 -0.02418 -215.12791 -137.82278 -289.25824 0.00904 0.00000 0.00000 0.00000 - C -0.22442 1.78706 1.73331 0.07420 0.02319 0.01281 694.08900 -121.62474 1028.66252 -0.01124 0.00000 0.00000 0.00000 - C 0.77199 2.68363 2.64941 0.05197 -0.02297 -0.01687 -891.00053 -1.77798 977.46796 -0.01675 0.00000 0.00000 0.00000 - C 1.77298 0.01245 1.71801 -0.05764 0.02972 0.03553 -172.80480 -936.66009 491.06222 0.00448 0.00000 0.00000 0.00000 - C 2.65236 0.93137 2.63497 0.00083 -0.01540 0.02032 -1100.07521 2021.22127 -151.25475 -0.01157 0.00000 0.00000 0.00000 - C 1.69211 1.74764 3.57089 -0.02251 0.02182 -0.05425 1675.35045 -866.53326 761.50720 -0.00020 0.00000 0.00000 0.00000 - C 2.53092 2.72754 4.35928 0.03885 -0.04574 0.01984 180.50076 -1063.10872 -451.92394 -0.00435 0.00000 0.00000 0.00000 - C 1.90217 1.77067 0.06921 -0.03576 0.00880 -0.00996 -268.73729 -344.15920 166.23375 -0.03281 0.00000 0.00000 0.00000 - C 2.89992 2.69605 0.96946 -0.10782 -0.00083 -0.06224 631.35766 -426.00630 -257.46377 -0.00928 0.00000 0.00000 0.00000 - C 1.86377 3.55547 1.79766 -0.02927 -0.05418 0.00941 374.44883 217.25205 -2068.13676 0.00472 0.00000 0.00000 0.00000 - C 2.70923 4.39781 2.66528 -0.04053 0.03626 0.05501 472.41823 297.25154 -290.94784 0.03117 0.00000 0.00000 0.00000 - C 3.63684 1.75751 1.79502 0.02524 -0.00291 0.02785 1354.77718 -911.79397 1426.94203 0.00704 0.00000 0.00000 0.00000 - C 4.54873 2.64573 2.63043 0.01248 -0.00641 0.06538 19.87884 1430.81163 -1310.84762 0.00135 0.00000 0.00000 0.00000 - C 3.58917 -0.02250 0.04009 0.00357 -0.02606 -0.07109 -1487.00275 -103.16564 100.29370 -0.00196 0.00000 0.00000 0.00000 - C 4.45917 0.81930 0.92880 0.02914 0.02454 -0.00188 -283.19465 1045.90435 -225.34925 -0.00061 0.00000 0.00000 0.00000 -16 -time= 956.000 (fs) Energy= -92.27705 (Hartree) Temperature= 1016.651 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02935 3.62302 3.55047 -0.03465 -0.01418 -0.00583 -1145.23320 -186.06143 69.48827 0.03213 0.00000 0.00000 0.00000 - C 0.75607 4.46612 4.48450 0.09119 0.04466 -0.01975 182.48648 72.33733 -389.22381 0.00773 0.00000 0.00000 0.00000 - C -0.21441 1.78680 1.74413 0.07313 0.02513 0.00619 1000.81967 -25.67177 1081.61385 -0.00973 0.00000 0.00000 0.00000 - C 0.76523 2.68266 2.65849 0.05967 -0.02152 -0.02388 -676.16108 -96.68779 907.72989 -0.01712 0.00000 0.00000 0.00000 - C 1.76887 0.00432 1.72439 -0.05203 0.04267 0.01641 -411.15753 -813.72845 637.95937 0.00424 0.00000 0.00000 0.00000 - C 2.64139 0.95095 2.63430 0.01247 -0.03967 0.02332 -1096.69883 1957.61349 -67.25273 -0.01350 0.00000 0.00000 0.00000 - C 1.70793 1.73987 3.57626 -0.04152 0.03533 -0.05802 1582.25066 -776.26954 537.20655 0.00217 0.00000 0.00000 0.00000 - C 2.53433 2.71502 4.35558 0.03807 -0.03972 0.03490 341.09853 -1252.16532 -369.88827 -0.00527 0.00000 0.00000 0.00000 - C 1.89800 1.76759 0.07046 -0.03120 0.01243 -0.01393 -416.63066 -307.69704 125.06941 -0.03366 0.00000 0.00000 0.00000 - C 2.90177 2.69176 0.96431 -0.10438 -0.00789 -0.05346 185.54707 -429.38955 -514.79160 -0.00937 0.00000 0.00000 0.00000 - C 1.86631 3.55540 1.77737 -0.02954 -0.05038 0.02420 253.38084 -6.69882 -2029.23941 0.00334 0.00000 0.00000 0.00000 - C 2.71228 4.40228 2.66464 -0.05042 0.02582 0.05103 304.78985 447.22533 -63.50577 0.03329 0.00000 0.00000 0.00000 - C 3.65143 1.74827 1.81045 0.01146 0.01987 0.00860 1459.08828 -923.75094 1542.08747 0.00477 0.00000 0.00000 0.00000 - C 4.54944 2.65977 2.62003 0.00968 -0.02057 0.08410 71.45359 1404.37710 -1040.53035 0.00422 0.00000 0.00000 0.00000 - C 3.57445 -0.02461 0.03815 0.01537 -0.01637 -0.07191 -1472.27149 -210.87294 -193.61723 -0.00276 0.00000 0.00000 0.00000 - C 4.45755 0.83078 0.92647 0.03290 0.00415 -0.00162 -162.76217 1147.44033 -233.10563 -0.00048 0.00000 0.00000 0.00000 -16 -time= 957.000 (fs) Energy= -92.27559 (Hartree) Temperature= 999.412 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01646 3.62058 3.55092 -0.02812 -0.00717 -0.00586 -1288.54043 -244.65142 45.30931 0.03235 0.00000 0.00000 0.00000 - C 0.76166 4.46869 4.47979 0.08220 0.03631 -0.01512 559.46468 257.05311 -470.98528 0.00583 0.00000 0.00000 0.00000 - C -0.20138 1.78758 1.75520 0.07016 0.02494 -0.00024 1303.10930 78.29267 1107.11764 -0.00846 0.00000 0.00000 0.00000 - C 0.76094 2.68080 2.66658 0.06492 -0.01823 -0.02931 -429.52236 -185.61490 808.90707 -0.01664 0.00000 0.00000 0.00000 - C 1.76261 -0.00206 1.73145 -0.04188 0.05368 -0.00356 -626.32088 -637.25210 705.71312 0.00429 0.00000 0.00000 0.00000 - C 2.63094 0.96888 2.63459 0.02314 -0.06187 0.02383 -1045.20690 1793.66445 29.06446 -0.01482 0.00000 0.00000 0.00000 - C 1.72204 1.73357 3.57923 -0.05798 0.04717 -0.05789 1410.53906 -630.12135 297.23847 0.00492 0.00000 0.00000 0.00000 - C 2.53931 2.70085 4.35332 0.03630 -0.03132 0.04829 498.44595 -1416.32216 -225.68108 -0.00666 0.00000 0.00000 0.00000 - C 1.89255 1.76503 0.07113 -0.02559 0.01587 -0.01693 -545.66170 -256.26163 67.39852 -0.03259 0.00000 0.00000 0.00000 - C 2.89931 2.68714 0.95695 -0.09824 -0.01414 -0.04275 -246.05947 -461.93591 -735.92093 -0.00948 0.00000 0.00000 0.00000 - C 1.86762 3.55326 1.75808 -0.02956 -0.04435 0.03748 131.21327 -214.94480 -1929.26196 0.00122 0.00000 0.00000 0.00000 - C 2.71324 4.40782 2.66612 -0.05752 0.01475 0.04374 96.28028 554.03777 147.38889 0.03438 0.00000 0.00000 0.00000 - C 3.66650 1.73986 1.82622 -0.00253 0.04012 -0.00968 1506.41020 -841.52272 1577.54297 0.00235 0.00000 0.00000 0.00000 - C 4.55056 2.67296 2.61310 0.00383 -0.03351 0.09960 111.42569 1319.39836 -692.91191 0.00686 0.00000 0.00000 0.00000 - C 3.56036 -0.02739 0.03324 0.02620 -0.00625 -0.06849 -1408.77363 -278.48749 -491.03726 -0.00360 0.00000 0.00000 0.00000 - C 4.45728 0.84242 0.92407 0.03483 -0.01620 -0.00242 -26.80307 1164.66812 -239.88203 0.00007 0.00000 0.00000 0.00000 -16 -time= 958.000 (fs) Energy= -92.27455 (Hartree) Temperature= 981.176 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00241 3.61783 3.55113 -0.01970 -0.00069 -0.00604 -1404.84938 -274.23953 20.87739 0.03159 0.00000 0.00000 0.00000 - C 0.77065 4.47277 4.47446 0.06983 0.02648 -0.01019 899.30190 407.24731 -533.66351 0.00351 0.00000 0.00000 0.00000 - C -0.18545 1.78940 1.76626 0.06492 0.02226 -0.00612 1593.15399 181.44653 1105.94387 -0.00721 0.00000 0.00000 0.00000 - C 0.75932 2.67819 2.67345 0.06798 -0.01298 -0.03298 -161.16152 -260.94331 687.52536 -0.01566 0.00000 0.00000 0.00000 - C 1.75461 -0.00621 1.73836 -0.02839 0.06200 -0.02232 -799.52365 -415.25221 690.82639 0.00457 0.00000 0.00000 0.00000 - C 2.62145 0.98426 2.63586 0.03256 -0.08078 0.02189 -949.57753 1537.91454 127.42693 -0.01543 0.00000 0.00000 0.00000 - C 1.73374 1.72922 3.57981 -0.07099 0.05659 -0.05410 1170.78792 -435.05529 57.68677 0.00790 0.00000 0.00000 0.00000 - C 2.54580 2.68540 4.35306 0.03403 -0.02092 0.05867 648.47173 -1545.76821 -26.21323 -0.00840 0.00000 0.00000 0.00000 - C 1.88603 1.76312 0.07111 -0.01946 0.01899 -0.01907 -651.50059 -190.58787 -2.76259 -0.02992 0.00000 0.00000 0.00000 - C 2.89279 2.68194 0.94783 -0.08997 -0.01857 -0.03111 -652.29012 -520.35606 -912.84759 -0.00934 0.00000 0.00000 0.00000 - C 1.86771 3.54927 1.74034 -0.02966 -0.03694 0.04880 8.94684 -398.26217 -1774.47235 -0.00098 0.00000 0.00000 0.00000 - C 2.71183 4.41397 2.66940 -0.06109 0.00424 0.03356 -141.58300 615.07020 328.06103 0.03419 0.00000 0.00000 0.00000 - C 3.68146 1.73310 1.84159 -0.01589 0.05579 -0.02583 1495.89364 -675.59290 1537.35138 -0.00040 0.00000 0.00000 0.00000 - C 4.55183 2.68477 2.61028 -0.00413 -0.04413 0.11068 127.23766 1180.89340 -281.27919 0.00927 0.00000 0.00000 0.00000 - C 3.54736 -0.03043 0.02550 0.03524 0.00312 -0.06103 -1300.47057 -304.26986 -774.40888 -0.00436 0.00000 0.00000 0.00000 - C 4.45845 0.85340 0.92157 0.03478 -0.03451 -0.00410 117.16269 1097.75542 -250.05181 0.00069 0.00000 0.00000 0.00000 -16 -time= 959.000 (fs) Energy= -92.27498 (Hartree) Temperature= 975.436 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.01245 3.61506 3.55109 -0.00997 0.00464 -0.00653 -1486.31150 -277.08599 -4.29433 0.02984 0.00000 0.00000 0.00000 - C 0.78253 4.47793 4.46870 0.05488 0.01589 -0.00498 1187.99625 516.74530 -575.98073 0.00114 0.00000 0.00000 0.00000 - C -0.16684 1.79213 1.77706 0.05725 0.01704 -0.01114 1861.54818 273.50966 1080.46028 -0.00591 0.00000 0.00000 0.00000 - C 0.76052 2.67505 2.67896 0.06899 -0.00599 -0.03485 119.89315 -314.60975 550.99864 -0.01422 0.00000 0.00000 0.00000 - C 1.74545 -0.00780 1.74434 -0.01301 0.06673 -0.03774 -916.93267 -158.90657 598.36229 0.00509 0.00000 0.00000 0.00000 - C 2.61330 0.99630 2.63804 0.04043 -0.09544 0.01792 -814.97579 1203.92788 217.73853 -0.01524 0.00000 0.00000 0.00000 - C 1.74252 1.72721 3.57815 -0.07972 0.06282 -0.04718 877.27556 -201.06188 -166.17531 0.01066 0.00000 0.00000 0.00000 - C 2.55369 2.66907 4.35522 0.03154 -0.00896 0.06501 789.14700 -1632.24649 216.17593 -0.01016 0.00000 0.00000 0.00000 - C 1.87871 1.76200 0.07029 -0.01313 0.02167 -0.02051 -731.95410 -112.06023 -81.77781 -0.02620 0.00000 0.00000 0.00000 - C 2.88255 2.67596 0.93741 -0.08014 -0.02067 -0.01920 -1024.28010 -597.10834 -1041.64154 -0.00859 0.00000 0.00000 0.00000 - C 1.86657 3.54376 1.72461 -0.02993 -0.02884 0.05805 -113.69189 -550.97166 -1572.88794 -0.00287 0.00000 0.00000 0.00000 - C 2.70789 4.42030 2.67406 -0.06075 -0.00489 0.02094 -394.17174 632.62548 466.61322 0.03246 0.00000 0.00000 0.00000 - C 3.69576 1.72865 1.85590 -0.02823 0.06564 -0.03922 1430.18253 -444.90109 1430.38225 -0.00359 0.00000 0.00000 0.00000 - C 4.55293 2.69476 2.61205 -0.01279 -0.05124 0.11611 110.13851 998.43881 176.14672 0.01119 0.00000 0.00000 0.00000 - C 3.53581 -0.03335 0.01523 0.04193 0.01063 -0.04971 -1154.79830 -291.37823 -1026.93064 -0.00490 0.00000 0.00000 0.00000 - C 4.46106 0.86295 0.91890 0.03255 -0.04911 -0.00645 260.93490 955.08309 -267.18954 0.00130 0.00000 0.00000 0.00000 -16 -time= 960.000 (fs) Energy= -92.27771 (Hartree) Temperature= 995.292 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02773 3.61248 3.55078 0.00051 0.00834 -0.00730 -1527.52496 -257.87342 -31.44620 0.02705 0.00000 0.00000 0.00000 - C 0.79668 4.48376 4.46273 0.03816 0.00551 0.00041 1414.92778 582.47529 -596.70849 -0.00093 0.00000 0.00000 0.00000 - C -0.14585 1.79557 1.78740 0.04739 0.00961 -0.01514 2098.28349 343.98797 1034.24775 -0.00440 0.00000 0.00000 0.00000 - C 0.76457 2.67165 2.68303 0.06809 0.00241 -0.03510 405.16806 -339.36417 406.77404 -0.01239 0.00000 0.00000 0.00000 - C 1.73574 -0.00663 1.74876 0.00282 0.06679 -0.04795 -970.69520 117.01151 442.18878 0.00586 0.00000 0.00000 0.00000 - C 2.60682 1.00439 2.64096 0.04632 -0.10486 0.01263 -647.79774 809.36035 291.70923 -0.01439 0.00000 0.00000 0.00000 - C 1.74799 1.72780 3.57454 -0.08332 0.06527 -0.03786 547.71487 58.68124 -361.35943 0.01299 0.00000 0.00000 0.00000 - C 2.56289 2.65238 4.36007 0.02876 0.00427 0.06662 919.56924 -1669.27579 484.82432 -0.01176 0.00000 0.00000 0.00000 - C 1.87085 1.76178 0.06862 -0.00718 0.02367 -0.02117 -786.21853 -22.45542 -166.70157 -0.02198 0.00000 0.00000 0.00000 - C 2.86899 2.66914 0.92620 -0.06895 -0.02029 -0.00761 -1355.57646 -682.55480 -1121.16016 -0.00707 0.00000 0.00000 0.00000 - C 1.86420 3.53706 1.71128 -0.03042 -0.02061 0.06505 -237.42965 -670.20149 -1333.02363 -0.00421 0.00000 0.00000 0.00000 - C 2.70143 4.42642 2.67959 -0.05648 -0.01218 0.00663 -645.33004 612.43139 553.07604 0.02921 0.00000 0.00000 0.00000 - C 3.70889 1.72692 1.86858 -0.03935 0.06915 -0.04969 1313.49356 -173.47780 1268.10075 -0.00723 0.00000 0.00000 0.00000 - C 4.55350 2.70262 2.61861 -0.02067 -0.05382 0.11471 57.26650 786.59916 656.05401 0.01236 0.00000 0.00000 0.00000 - C 3.52600 -0.03582 0.00290 0.04593 0.01565 -0.03481 -981.40441 -247.39237 -1232.58893 -0.00512 0.00000 0.00000 0.00000 - C 4.46501 0.87047 0.91596 0.02801 -0.05898 -0.00909 395.55349 752.04833 -293.98652 0.00201 0.00000 0.00000 0.00000 -16 -time= 961.000 (fs) Energy= -92.28282 (Hartree) Temperature= 1047.339 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.04298 3.61025 3.55016 0.01113 0.01008 -0.00824 -1525.31334 -223.37883 -61.73027 0.02316 0.00000 0.00000 0.00000 - C 0.81241 4.48981 4.45678 0.02042 -0.00392 0.00569 1572.80625 605.26223 -595.09668 -0.00229 0.00000 0.00000 0.00000 - C -0.12291 1.79941 1.79712 0.03573 0.00051 -0.01813 2294.32229 383.73590 971.58460 -0.00271 0.00000 0.00000 0.00000 - C 0.77144 2.66836 2.68565 0.06523 0.01172 -0.03403 686.77008 -329.37494 261.55430 -0.01044 0.00000 0.00000 0.00000 - C 1.72615 -0.00270 1.75120 0.01801 0.06162 -0.05170 -958.93572 393.18241 243.83758 0.00658 0.00000 0.00000 0.00000 - C 2.60226 1.00815 2.64440 0.04980 -0.10835 0.00678 -456.18451 375.83262 343.85572 -0.01296 0.00000 0.00000 0.00000 - C 1.75003 1.73108 3.56936 -0.08114 0.06345 -0.02717 203.30678 328.54137 -517.98711 0.01486 0.00000 0.00000 0.00000 - C 2.57327 2.63587 4.36767 0.02535 0.01834 0.06328 1038.56403 -1651.58966 760.19159 -0.01285 0.00000 0.00000 0.00000 - C 1.86269 1.76253 0.06608 -0.00199 0.02459 -0.02097 -815.78933 75.43324 -254.31311 -0.01782 0.00000 0.00000 0.00000 - C 2.85259 2.66148 0.91467 -0.05659 -0.01745 0.00331 -1640.56129 -766.42689 -1152.71116 -0.00487 0.00000 0.00000 0.00000 - C 1.86057 3.52951 1.70063 -0.03083 -0.01267 0.06977 -363.10723 -755.39151 -1064.16838 -0.00494 0.00000 0.00000 0.00000 - C 2.69265 4.43204 2.68540 -0.04844 -0.01742 -0.00839 -878.75448 562.09681 580.38768 0.02499 0.00000 0.00000 0.00000 - C 3.72040 1.72804 1.87920 -0.04907 0.06653 -0.05715 1150.90687 112.44196 1062.58261 -0.01113 0.00000 0.00000 0.00000 - C 4.55322 2.70826 2.62991 -0.02654 -0.05142 0.10577 -28.09561 564.09116 1130.25521 0.01276 0.00000 0.00000 0.00000 - C 3.51808 -0.03765 -0.01086 0.04732 0.01794 -0.01677 -791.39301 -182.67887 -1376.58098 -0.00518 0.00000 0.00000 0.00000 - C 4.47013 0.87555 0.91264 0.02118 -0.06357 -0.01174 511.45824 508.22300 -331.66161 0.00284 0.00000 0.00000 0.00000 -16 -time= 962.000 (fs) Energy= -92.28946 (Hartree) Temperature= 1126.774 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05777 3.60843 3.54920 0.02139 0.00979 -0.00889 -1479.19542 -181.70585 -95.86331 0.01826 0.00000 0.00000 0.00000 - C 0.82898 4.49570 4.45106 0.00259 -0.01153 0.01034 1657.32786 589.05877 -571.66831 -0.00275 0.00000 0.00000 0.00000 - C -0.09849 1.80327 1.80608 0.02299 -0.00940 -0.02027 2442.17751 385.86273 896.56309 -0.00083 0.00000 0.00000 0.00000 - C 0.78101 2.66555 2.68685 0.06028 0.02140 -0.03200 956.56982 -280.92625 120.76068 -0.00841 0.00000 0.00000 0.00000 - C 1.71731 0.00378 1.75150 0.03190 0.05121 -0.04853 -884.35920 647.96539 29.99580 0.00688 0.00000 0.00000 0.00000 - C 2.59976 1.00743 2.64812 0.05035 -0.10541 0.00094 -250.16297 -72.14901 371.80513 -0.01098 0.00000 0.00000 0.00000 - C 1.74871 1.73699 3.56305 -0.07280 0.05707 -0.01591 -132.05635 590.89849 -630.39174 0.01620 0.00000 0.00000 0.00000 - C 2.58471 2.62011 4.37789 0.02085 0.03273 0.05519 1143.47543 -1575.76545 1021.75432 -0.01318 0.00000 0.00000 0.00000 - C 1.85445 1.76430 0.06267 0.00208 0.02399 -0.01979 -823.88731 177.09824 -341.10554 -0.01422 0.00000 0.00000 0.00000 - C 2.83384 2.65309 0.90328 -0.04318 -0.01242 0.01321 -1874.41388 -838.55614 -1139.10557 -0.00227 0.00000 0.00000 0.00000 - C 1.85566 3.52143 1.69288 -0.03087 -0.00527 0.07220 -490.45719 -807.77190 -775.78677 -0.00522 0.00000 0.00000 0.00000 - C 2.68186 4.43694 2.69085 -0.03722 -0.02081 -0.02314 -1078.92306 490.07932 545.62829 0.02029 0.00000 0.00000 0.00000 - C 3.72988 1.73192 1.88747 -0.05723 0.05845 -0.06173 948.13550 387.51994 826.20974 -0.01482 0.00000 0.00000 0.00000 - C 4.55185 2.71178 2.64558 -0.02989 -0.04430 0.08908 -137.72766 351.52145 1567.48305 0.01225 0.00000 0.00000 0.00000 - C 3.51213 -0.03873 -0.02532 0.04638 0.01769 0.00367 -595.64276 -108.51328 -1445.99711 -0.00498 0.00000 0.00000 0.00000 - C 4.47612 0.87801 0.90884 0.01220 -0.06290 -0.01418 599.13967 245.38354 -380.28178 0.00377 0.00000 0.00000 0.00000 -16 -time= 963.000 (fs) Energy= -92.29598 (Hartree) Temperature= 1216.622 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.07168 3.60702 3.54787 0.03073 0.00768 -0.00884 -1390.70730 -141.31365 -132.65933 0.01273 0.00000 0.00000 0.00000 - C 0.84567 4.50111 4.44577 -0.01447 -0.01700 0.01398 1668.09353 541.31973 -528.97432 -0.00255 0.00000 0.00000 0.00000 - C -0.07312 1.80674 1.81421 0.00966 -0.01925 -0.02194 2537.25932 346.93357 812.70605 0.00132 0.00000 0.00000 0.00000 - C 0.79307 2.66363 2.68674 0.05295 0.03072 -0.02929 1205.84566 -192.54526 -11.57510 -0.00608 0.00000 0.00000 0.00000 - C 1.70978 0.01238 1.74979 0.04444 0.03635 -0.03913 -752.41227 859.63705 -170.69781 0.00679 0.00000 0.00000 0.00000 - C 2.59934 1.00235 2.65187 0.04785 -0.09590 -0.00471 -41.93914 -508.06642 375.62636 -0.00839 0.00000 0.00000 0.00000 - C 1.74438 1.74526 3.55609 -0.05839 0.04603 -0.00467 -432.98725 826.79844 -696.22342 0.01675 0.00000 0.00000 0.00000 - C 2.59700 2.60570 4.39039 0.01497 0.04662 0.04313 1229.74340 -1440.52268 1249.89219 -0.01316 0.00000 0.00000 0.00000 - C 1.84630 1.76706 0.05844 0.00474 0.02154 -0.01758 -815.25420 276.20866 -422.99308 -0.01125 0.00000 0.00000 0.00000 - C 2.81331 2.64419 0.89243 -0.02903 -0.00578 0.02189 -2052.89088 -889.98856 -1084.53412 0.00065 0.00000 0.00000 0.00000 - C 1.84948 3.51313 1.68810 -0.03009 0.00134 0.07233 -618.05172 -829.64445 -477.33131 -0.00529 0.00000 0.00000 0.00000 - C 2.66953 4.44098 2.69535 -0.02342 -0.02265 -0.03652 -1232.75947 403.96945 449.90469 0.01505 0.00000 0.00000 0.00000 - C 3.73700 1.73821 1.89318 -0.06358 0.04611 -0.06361 711.56825 629.11751 570.92854 -0.01804 0.00000 0.00000 0.00000 - C 4.54923 2.71346 2.66494 -0.03102 -0.03368 0.06547 -261.27402 168.27984 1935.76098 0.01071 0.00000 0.00000 0.00000 - C 3.50809 -0.03909 -0.03963 0.04348 0.01562 0.02550 -403.84805 -35.43584 -1430.86650 -0.00405 0.00000 0.00000 0.00000 - C 4.48262 0.87786 0.90445 0.00143 -0.05744 -0.01619 649.61414 -14.74740 -438.96382 0.00479 0.00000 0.00000 0.00000 -16 -time= 964.000 (fs) Energy= -92.30041 (Hartree) Temperature= 1291.820 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08431 3.60592 3.54618 0.03898 0.00405 -0.00766 -1263.71950 -109.64878 -169.16712 0.00711 0.00000 0.00000 0.00000 - C 0.86175 4.50582 4.44106 -0.03008 -0.02014 0.01636 1608.18851 470.93888 -471.10864 -0.00217 0.00000 0.00000 0.00000 - C -0.04735 1.80941 1.82143 -0.00381 -0.02805 -0.02345 2577.14102 267.25019 722.03156 0.00338 0.00000 0.00000 0.00000 - C 0.80731 2.66297 2.68541 0.04305 0.03899 -0.02627 1424.71243 -65.60219 -132.63776 -0.00345 0.00000 0.00000 0.00000 - C 1.70409 0.02248 1.74647 0.05570 0.01854 -0.02502 -568.72796 1009.83245 -332.44791 0.00629 0.00000 0.00000 0.00000 - C 2.60089 0.99330 2.65543 0.04234 -0.08029 -0.01011 155.84198 -904.62934 356.19553 -0.00525 0.00000 0.00000 0.00000 - C 1.73763 1.75543 3.54894 -0.03873 0.03088 0.00618 -674.46800 1017.02052 -715.49478 0.01638 0.00000 0.00000 0.00000 - C 2.60992 2.59322 4.40467 0.00782 0.05903 0.02837 1291.56756 -1247.85068 1428.26237 -0.01267 0.00000 0.00000 0.00000 - C 1.83834 1.77072 0.05348 0.00592 0.01701 -0.01432 -795.71577 365.19992 -495.63805 -0.00860 0.00000 0.00000 0.00000 - C 2.79158 2.63505 0.88250 -0.01450 0.00196 0.02934 -2172.97635 -913.95667 -993.97641 0.00354 0.00000 0.00000 0.00000 - C 1.84206 3.50489 1.68632 -0.02820 0.00721 0.07012 -742.53905 -824.18143 -178.23006 -0.00530 0.00000 0.00000 0.00000 - C 2.65623 4.44408 2.69834 -0.00802 -0.02342 -0.04751 -1329.63623 310.22411 298.97224 0.00949 0.00000 0.00000 0.00000 - C 3.74149 1.74640 1.89626 -0.06793 0.03093 -0.06299 448.62423 819.69559 307.98427 -0.02046 0.00000 0.00000 0.00000 - C 4.54534 2.71375 2.68701 -0.03077 -0.02114 0.03649 -389.59742 28.96620 2206.48759 0.00805 0.00000 0.00000 0.00000 - C 3.50585 -0.03880 -0.05289 0.03897 0.01260 0.04743 -224.13732 29.06616 -1325.38712 -0.00211 0.00000 0.00000 0.00000 - C 4.48917 0.87534 0.89939 -0.01051 -0.04810 -0.01761 655.44185 -252.32494 -505.84570 0.00576 0.00000 0.00000 0.00000 -16 -time= 965.000 (fs) Energy= -92.30114 (Hartree) Temperature= 1327.646 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09534 3.60499 3.54417 0.04605 -0.00052 -0.00512 -1102.61607 -92.92874 -200.65929 0.00170 0.00000 0.00000 0.00000 - C 0.87659 4.50970 4.43703 -0.04347 -0.02130 0.01727 1483.78464 387.65540 -403.32251 -0.00184 0.00000 0.00000 0.00000 - C -0.02173 1.81092 1.82768 -0.01683 -0.03485 -0.02488 2561.32064 151.27414 625.25295 0.00486 0.00000 0.00000 0.00000 - C 0.82334 2.66392 2.68300 0.03055 0.04545 -0.02305 1602.65982 95.57283 -241.10422 -0.00053 0.00000 0.00000 0.00000 - C 1.70071 0.03334 1.74211 0.06547 -0.00031 -0.00821 -338.50885 1086.46694 -435.71635 0.00522 0.00000 0.00000 0.00000 - C 2.60420 0.98094 2.65858 0.03426 -0.05957 -0.01561 330.82577 -1236.59175 314.55406 -0.00153 0.00000 0.00000 0.00000 - C 1.72928 1.76688 3.54204 -0.01528 0.01269 0.01640 -834.67167 1144.69394 -689.76297 0.01522 0.00000 0.00000 0.00000 - C 2.62316 2.58319 4.42013 -0.00007 0.06902 0.01263 1323.85698 -1003.80156 1545.71288 -0.01180 0.00000 0.00000 0.00000 - C 1.83063 1.77507 0.04793 0.00569 0.01044 -0.01023 -771.30980 435.52040 -554.67551 -0.00574 0.00000 0.00000 0.00000 - C 2.76925 2.62599 0.87377 0.00007 0.01029 0.03566 -2232.97058 -905.88776 -872.49666 0.00611 0.00000 0.00000 0.00000 - C 1.83347 3.49695 1.68744 -0.02497 0.01247 0.06544 -859.18057 -794.40126 111.85958 -0.00534 0.00000 0.00000 0.00000 - C 2.64260 4.44622 2.69937 0.00810 -0.02350 -0.05534 -1362.86586 213.37878 102.68767 0.00386 0.00000 0.00000 0.00000 - C 3.74316 1.75588 1.89673 -0.07009 0.01437 -0.06023 167.72028 947.58126 47.72498 -0.02211 0.00000 0.00000 0.00000 - C 4.54017 2.71317 2.71058 -0.02988 -0.00840 0.00443 -516.87845 -58.45987 2357.51821 0.00469 0.00000 0.00000 0.00000 - C 3.50522 -0.03799 -0.06418 0.03308 0.00944 0.06809 -63.08397 81.13107 -1129.10079 0.00072 0.00000 0.00000 0.00000 - C 4.49529 0.87082 0.89360 -0.02283 -0.03595 -0.01826 611.91769 -451.20383 -578.47204 0.00652 0.00000 0.00000 0.00000 -16 -time= 966.000 (fs) Energy= -92.29761 (Hartree) Temperature= 1309.129 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10446 3.60404 3.54196 0.05196 -0.00564 -0.00127 -912.17747 -95.01209 -221.55087 -0.00331 0.00000 0.00000 0.00000 - C 0.88963 4.51270 4.43371 -0.05405 -0.02103 0.01687 1304.08046 299.65329 -331.65506 -0.00198 0.00000 0.00000 0.00000 - C 0.00318 1.81100 1.83291 -0.02861 -0.03897 -0.02616 2491.78333 7.23690 522.64767 0.00591 0.00000 0.00000 0.00000 - C 0.84063 2.66676 2.67964 0.01576 0.04927 -0.01950 1729.00321 283.52521 -336.14223 0.00241 0.00000 0.00000 0.00000 - C 1.70003 0.04419 1.73742 0.07341 -0.01837 0.00914 -67.76418 1085.22836 -469.41826 0.00375 0.00000 0.00000 0.00000 - C 2.60893 0.96611 2.66108 0.02448 -0.03547 -0.02138 472.50410 -1482.82063 250.28806 0.00272 0.00000 0.00000 0.00000 - C 1.72031 1.77885 3.53582 0.00987 -0.00694 0.02568 -897.82497 1197.19777 -621.71849 0.01355 0.00000 0.00000 0.00000 - C 2.63639 2.57600 4.43611 -0.00798 0.07605 -0.00259 1323.62117 -718.36787 1598.18004 -0.01098 0.00000 0.00000 0.00000 - C 1.82315 1.77986 0.04197 0.00439 0.00218 -0.00576 -747.74213 478.75926 -596.69729 -0.00229 0.00000 0.00000 0.00000 - C 2.74693 2.61736 0.86652 0.01440 0.01869 0.04103 -2232.65289 -863.26945 -724.78269 0.00814 0.00000 0.00000 0.00000 - C 1.82384 3.48952 1.69127 -0.02021 0.01745 0.05815 -962.37233 -742.78116 382.66308 -0.00532 0.00000 0.00000 0.00000 - C 2.62931 4.44738 2.69811 0.02377 -0.02321 -0.05946 -1329.34367 116.28014 -125.86229 -0.00183 0.00000 0.00000 0.00000 - C 3.74194 1.76595 1.89472 -0.07006 -0.00221 -0.05572 -122.01353 1007.04260 -201.03185 -0.02343 0.00000 0.00000 0.00000 - C 4.53377 2.71223 2.73434 -0.02888 0.00292 -0.02811 -640.37805 -93.11262 2376.11096 0.00143 0.00000 0.00000 0.00000 - C 3.50595 -0.03678 -0.07265 0.02610 0.00686 0.08610 73.72069 120.20831 -847.33344 0.00430 0.00000 0.00000 0.00000 - C 4.50047 0.86483 0.88707 -0.03477 -0.02225 -0.01793 517.55628 -599.76802 -653.69735 0.00694 0.00000 0.00000 0.00000 -16 -time= 967.000 (fs) Energy= -92.29056 (Hartree) Temperature= 1237.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11143 3.60286 3.53969 0.05671 -0.01072 0.00353 -697.23511 -118.14229 -226.55050 -0.00772 0.00000 0.00000 0.00000 - C 0.90043 4.51483 4.43110 -0.06128 -0.02024 0.01541 1080.71009 212.85759 -261.66349 -0.00244 0.00000 0.00000 0.00000 - C 0.02692 1.80946 1.83706 -0.03898 -0.03992 -0.02733 2373.60670 -153.71005 414.71597 0.00641 0.00000 0.00000 0.00000 - C 0.85857 2.67163 2.67547 -0.00073 0.04970 -0.01525 1794.27655 487.40020 -416.54885 0.00502 0.00000 0.00000 0.00000 - C 1.70239 0.05429 1.73311 0.07863 -0.03403 0.02515 235.84400 1009.44475 -431.39103 0.00205 0.00000 0.00000 0.00000 - C 2.61467 0.94982 2.66270 0.01414 -0.00980 -0.02716 573.84569 -1629.31754 162.13849 0.00717 0.00000 0.00000 0.00000 - C 1.71174 1.79053 3.53067 0.03451 -0.02611 0.03356 -856.91294 1168.67040 -515.31000 0.01170 0.00000 0.00000 0.00000 - C 2.64930 2.57197 4.45199 -0.01536 0.07985 -0.01626 1290.73582 -403.76016 1587.70452 -0.01045 0.00000 0.00000 0.00000 - C 1.81586 1.78474 0.03576 0.00240 -0.00706 -0.00140 -729.48174 487.95924 -620.27263 0.00152 0.00000 0.00000 0.00000 - C 2.72520 2.60950 0.86097 0.02812 0.02659 0.04551 -2173.00635 -785.81728 -554.89055 0.00953 0.00000 0.00000 0.00000 - C 1.81338 3.48282 1.69750 -0.01386 0.02247 0.04817 -1045.82283 -670.44704 623.31464 -0.00522 0.00000 0.00000 0.00000 - C 2.61700 4.44759 2.69440 0.03814 -0.02263 -0.05958 -1230.96387 20.50706 -371.47258 -0.00730 0.00000 0.00000 0.00000 - C 3.73783 1.77593 1.89041 -0.06804 -0.01763 -0.04996 -411.57284 998.06116 -431.19509 -0.02453 0.00000 0.00000 0.00000 - C 4.52617 2.71143 2.75694 -0.02775 0.01188 -0.05873 -759.68500 -80.86948 2260.12140 -0.00118 0.00000 0.00000 0.00000 - C 3.50777 -0.03530 -0.07756 0.01828 0.00534 0.10028 181.75268 148.75555 -491.12007 0.00847 0.00000 0.00000 0.00000 - C 4.50420 0.85791 0.87979 -0.04536 -0.00823 -0.01638 373.90915 -691.59209 -727.58024 0.00697 0.00000 0.00000 0.00000 -16 -time= 968.000 (fs) Energy= -92.28183 (Hartree) Temperature= 1129.968 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11606 3.60124 3.53758 0.06015 -0.01511 0.00860 -462.63736 -162.33463 -211.83384 -0.01131 0.00000 0.00000 0.00000 - C 0.90871 4.51612 4.42912 -0.06472 -0.01980 0.01340 827.44851 129.32920 -197.83284 -0.00285 0.00000 0.00000 0.00000 - C 0.04905 1.80627 1.84008 -0.04782 -0.03779 -0.02830 2212.53657 -318.62028 301.84382 0.00619 0.00000 0.00000 0.00000 - C 0.87649 2.67856 2.67068 -0.01802 0.04601 -0.00966 1791.38290 693.04868 -479.50673 0.00734 0.00000 0.00000 0.00000 - C 1.70800 0.06298 1.72983 0.08025 -0.04641 0.03838 561.04214 868.86985 -327.28332 0.00024 0.00000 0.00000 0.00000 - C 2.62099 0.93312 2.66320 0.00444 0.01531 -0.03226 632.41412 -1669.69976 49.94116 0.01138 0.00000 0.00000 0.00000 - C 1.70460 1.80114 3.52690 0.05645 -0.04287 0.03938 -714.10745 1060.85850 -376.42633 0.00990 0.00000 0.00000 0.00000 - C 2.66157 2.57123 4.46719 -0.02165 0.08025 -0.02748 1227.32925 -73.46883 1520.59352 -0.01048 0.00000 0.00000 0.00000 - C 1.80866 1.78933 0.02951 0.00010 -0.01621 0.00220 -719.44564 458.89885 -625.93670 0.00532 0.00000 0.00000 0.00000 - C 2.70463 2.60274 0.85731 0.04058 0.03323 0.04889 -2056.61221 -675.75710 -366.61871 0.01001 0.00000 0.00000 0.00000 - C 1.80235 3.47704 1.70573 -0.00601 0.02792 0.03551 -1103.02495 -577.39820 822.57413 -0.00489 0.00000 0.00000 0.00000 - C 2.60627 4.44686 2.68822 0.05047 -0.02170 -0.05569 -1073.14096 -72.89890 -617.69315 -0.01226 0.00000 0.00000 0.00000 - C 3.73090 1.78518 1.88403 -0.06450 -0.03096 -0.04350 -692.79375 925.32348 -637.64213 -0.02554 0.00000 0.00000 0.00000 - C 4.51743 2.71111 2.77712 -0.02607 0.01797 -0.08557 -874.28863 -31.61881 2017.41271 -0.00251 0.00000 0.00000 0.00000 - C 3.51034 -0.03359 -0.07833 0.00992 0.00489 0.10956 257.42552 170.96340 -76.38382 0.01286 0.00000 0.00000 0.00000 - C 4.50607 0.85066 0.87184 -0.05383 0.00494 -0.01341 186.47194 -725.49546 -795.20777 0.00660 0.00000 0.00000 0.00000 -16 -time= 969.000 (fs) Energy= -92.27378 (Hartree) Temperature= 1015.570 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11820 3.59899 3.53581 0.06200 -0.01820 0.01319 -213.89322 -224.71539 -176.27615 -0.01418 0.00000 0.00000 0.00000 - C 0.91431 4.51659 4.42769 -0.06419 -0.02053 0.01121 559.93796 47.53498 -142.46203 -0.00290 0.00000 0.00000 0.00000 - C 0.06919 1.80153 1.84193 -0.05524 -0.03291 -0.02908 2014.90245 -474.79931 184.83965 0.00533 0.00000 0.00000 0.00000 - C 0.89366 2.68740 2.66548 -0.03501 0.03761 -0.00192 1716.94660 883.35793 -519.47838 0.00946 0.00000 0.00000 0.00000 - C 1.71693 0.06975 1.72815 0.07744 -0.05497 0.04777 892.89199 677.06749 -168.60941 -0.00142 0.00000 0.00000 0.00000 - C 2.62750 0.91706 2.66237 -0.00342 0.03784 -0.03562 650.85360 -1606.31132 -83.45533 0.01514 0.00000 0.00000 0.00000 - C 1.69979 1.80998 3.52477 0.07399 -0.05546 0.04252 -480.65943 883.71025 -213.62610 0.00821 0.00000 0.00000 0.00000 - C 2.67295 2.57381 4.48126 -0.02636 0.07733 -0.03580 1137.87335 258.42077 1406.96972 -0.01111 0.00000 0.00000 0.00000 - C 1.80147 1.79325 0.02334 -0.00214 -0.02421 0.00459 -718.96118 391.97758 -616.86281 0.00858 0.00000 0.00000 0.00000 - C 2.68574 2.59736 0.85566 0.05087 0.03795 0.05079 -1888.77324 -538.28401 -164.48425 0.00956 0.00000 0.00000 0.00000 - C 1.79108 3.47242 1.71542 0.00308 0.03408 0.02031 -1127.79190 -461.86660 969.37810 -0.00410 0.00000 0.00000 0.00000 - C 2.59763 4.44523 2.67974 0.06018 -0.02034 -0.04804 -864.39724 -162.52802 -847.97153 -0.01662 0.00000 0.00000 0.00000 - C 3.72131 1.79316 1.87586 -0.06000 -0.04141 -0.03696 -959.40475 797.40812 -817.51087 -0.02632 0.00000 0.00000 0.00000 - C 4.50761 2.71154 2.79375 -0.02331 0.02102 -0.10725 -982.01611 42.75734 1663.61699 -0.00258 0.00000 0.00000 0.00000 - C 3.51333 -0.03167 -0.07456 0.00137 0.00534 0.11310 298.50120 191.27646 376.57923 0.01707 0.00000 0.00000 0.00000 - C 4.50571 0.84361 0.86333 -0.05941 0.01663 -0.00869 -36.01008 -705.00627 -850.64685 0.00588 0.00000 0.00000 0.00000 -16 -time= 970.000 (fs) Energy= -92.26863 (Hartree) Temperature= 925.648 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11778 3.59599 3.53459 0.06205 -0.01940 0.01661 42.49750 -299.90270 -121.77274 -0.01632 0.00000 0.00000 0.00000 - C 0.91725 4.51622 4.42673 -0.05978 -0.02289 0.00914 294.57490 -37.28476 -96.15256 -0.00244 0.00000 0.00000 0.00000 - C 0.08706 1.79542 1.84257 -0.06143 -0.02563 -0.02949 1786.55952 -610.79750 64.59040 0.00392 0.00000 0.00000 0.00000 - C 0.90938 2.69779 2.66021 -0.05083 0.02425 0.00855 1572.21916 1038.89466 -527.44112 0.01135 0.00000 0.00000 0.00000 - C 1.72906 0.07425 1.72844 0.06971 -0.05979 0.05278 1213.09238 449.83409 28.88026 -0.00255 0.00000 0.00000 0.00000 - C 2.63387 0.90256 2.66006 -0.00850 0.05628 -0.03606 636.74766 -1449.80475 -230.75363 0.01837 0.00000 0.00000 0.00000 - C 1.69804 1.81653 3.52439 0.08597 -0.06270 0.04242 -174.71448 654.45491 -37.86601 0.00639 0.00000 0.00000 0.00000 - C 2.68324 2.57960 4.49385 -0.02907 0.07125 -0.04093 1028.93221 578.21436 1258.91921 -0.01194 0.00000 0.00000 0.00000 - C 1.79420 1.79617 0.01736 -0.00398 -0.02993 0.00556 -727.78604 291.95753 -597.93332 0.01097 0.00000 0.00000 0.00000 - C 2.66896 2.59355 0.85612 0.05836 0.04045 0.05083 -1678.39532 -381.31502 45.47864 0.00825 0.00000 0.00000 0.00000 - C 1.77993 3.46921 1.72595 0.01318 0.04102 0.00298 -1115.00419 -320.90439 1053.33387 -0.00253 0.00000 0.00000 0.00000 - C 2.59147 4.44277 2.66927 0.06694 -0.01830 -0.03709 -615.53601 -246.56417 -1046.62627 -0.02038 0.00000 0.00000 0.00000 - C 3.70923 1.79942 1.86616 -0.05499 -0.04856 -0.03085 -1207.44621 626.25544 -970.36913 -0.02656 0.00000 0.00000 0.00000 - C 4.49682 2.71284 2.80595 -0.01910 0.02119 -0.12253 -1078.36355 129.73835 1220.14573 -0.00193 0.00000 0.00000 0.00000 - C 3.51637 -0.02954 -0.06612 -0.00689 0.00621 0.11035 304.22124 213.43184 844.17459 0.02051 0.00000 0.00000 0.00000 - C 4.50289 0.83724 0.85447 -0.06158 0.02651 -0.00210 -281.59878 -636.20788 -886.60792 0.00491 0.00000 0.00000 0.00000 -16 -time= 971.000 (fs) Energy= -92.26769 (Hartree) Temperature= 884.297 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.11478 3.59219 3.53406 0.06001 -0.01841 0.01838 299.01637 -380.08863 -53.12274 -0.01769 0.00000 0.00000 0.00000 - C 0.91773 4.51490 4.42615 -0.05179 -0.02684 0.00728 47.41431 -131.90652 -58.41802 -0.00142 0.00000 0.00000 0.00000 - C 0.10239 1.78825 1.84200 -0.06664 -0.01653 -0.02934 1532.55855 -716.77404 -57.39691 0.00216 0.00000 0.00000 0.00000 - C 0.92300 2.70918 2.65529 -0.06441 0.00650 0.02152 1362.03945 1139.15239 -492.13960 0.01279 0.00000 0.00000 0.00000 - C 1.74407 0.07627 1.73091 0.05689 -0.06132 0.05328 1501.29539 202.65401 247.06804 -0.00302 0.00000 0.00000 0.00000 - C 2.63988 0.89039 2.65626 -0.01030 0.06973 -0.03273 601.59194 -1217.09778 -379.87383 0.02086 0.00000 0.00000 0.00000 - C 1.69985 1.82048 3.52576 0.09195 -0.06428 0.03898 180.70829 395.20675 137.48184 0.00434 0.00000 0.00000 0.00000 - C 2.69233 2.58832 4.50475 -0.02966 0.06221 -0.04298 908.74076 872.81740 1089.64411 -0.01252 0.00000 0.00000 0.00000 - C 1.78675 1.79785 0.01161 -0.00523 -0.03270 0.00510 -744.24923 168.22635 -574.96922 0.01261 0.00000 0.00000 0.00000 - C 2.65459 2.59141 0.85867 0.06269 0.04053 0.04852 -1437.12204 -214.05898 255.59630 0.00616 0.00000 0.00000 0.00000 - C 1.76932 3.46770 1.73661 0.02370 0.04837 -0.01567 -1060.51813 -151.28246 1065.60160 -0.00042 0.00000 0.00000 0.00000 - C 2.58808 4.43954 2.65727 0.07046 -0.01540 -0.02350 -338.78668 -322.22192 -1200.00712 -0.02344 0.00000 0.00000 0.00000 - C 3.69488 1.80368 1.85518 -0.04966 -0.05230 -0.02535 -1434.82455 425.47877 -1097.97446 -0.02588 0.00000 0.00000 0.00000 - C 4.48525 2.71501 2.81309 -0.01348 0.01878 -0.13075 -1157.36949 217.37145 713.50329 -0.00106 0.00000 0.00000 0.00000 - C 3.51913 -0.02715 -0.05312 -0.01447 0.00695 0.10072 275.72976 239.11804 1300.35819 0.02278 0.00000 0.00000 0.00000 - C 4.49753 0.83198 0.84551 -0.05999 0.03462 0.00633 -536.22471 -526.59483 -895.35148 0.00375 0.00000 0.00000 0.00000 -16 -time= 972.000 (fs) Energy= -92.27112 (Hartree) Temperature= 901.451 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10931 3.58763 3.53429 0.05585 -0.01536 0.01837 547.12233 -456.18972 22.90603 -0.01839 0.00000 0.00000 0.00000 - C 0.91606 4.51247 4.42587 -0.04089 -0.03188 0.00552 -166.73677 -242.84823 -28.24546 0.00011 0.00000 0.00000 0.00000 - C 0.11496 1.78040 1.84021 -0.07096 -0.00623 -0.02831 1257.00924 -785.08494 -178.63589 0.00017 0.00000 0.00000 0.00000 - C 0.93395 2.72084 2.65126 -0.07447 -0.01406 0.03596 1095.70716 1166.05137 -403.09969 0.01382 0.00000 0.00000 0.00000 - C 1.76144 0.07576 1.73558 0.03937 -0.06004 0.04958 1736.48724 -50.85368 467.39328 -0.00278 0.00000 0.00000 0.00000 - C 2.64547 0.88110 2.65111 -0.00878 0.07795 -0.02530 558.99568 -928.77802 -515.15922 0.02246 0.00000 0.00000 0.00000 - C 1.70546 1.82177 3.52875 0.09207 -0.06058 0.03269 560.87200 129.45169 298.70077 0.00195 0.00000 0.00000 0.00000 - C 2.70019 2.59963 4.51387 -0.02822 0.05043 -0.04216 786.08245 1130.06486 912.01563 -0.01245 0.00000 0.00000 0.00000 - C 1.77910 1.79818 0.00607 -0.00575 -0.03235 0.00349 -765.87359 33.05565 -553.84833 0.01364 0.00000 0.00000 0.00000 - C 2.64281 2.59094 0.86324 0.06360 0.03839 0.04354 -1177.94609 -46.45145 456.24739 0.00356 0.00000 0.00000 0.00000 - C 1.75970 3.46819 1.74662 0.03375 0.05536 -0.03422 -962.55186 48.75030 1000.86460 0.00181 0.00000 0.00000 0.00000 - C 2.58761 4.43569 2.64430 0.07073 -0.01149 -0.00808 -47.46380 -385.88224 -1297.11470 -0.02564 0.00000 0.00000 0.00000 - C 3.67848 1.80577 1.84315 -0.04401 -0.05272 -0.02059 -1640.17658 209.25143 -1202.73448 -0.02413 0.00000 0.00000 0.00000 - C 4.47312 2.71796 2.81482 -0.00665 0.01433 -0.13161 -1213.12791 295.03112 172.96638 -0.00055 0.00000 0.00000 0.00000 - C 3.52129 -0.02447 -0.03595 -0.02094 0.00694 0.08406 215.87526 267.87982 1716.86185 0.02386 0.00000 0.00000 0.00000 - C 4.48969 0.82814 0.83682 -0.05458 0.04118 0.01641 -784.27475 -383.44793 -869.11816 0.00255 0.00000 0.00000 0.00000 -16 -time= 973.000 (fs) Energy= -92.27802 (Hartree) Temperature= 971.740 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.10153 3.58243 3.53528 0.04973 -0.01062 0.01699 778.00290 -519.66422 99.01662 -0.01862 0.00000 0.00000 0.00000 - C 0.91270 4.50873 4.42581 -0.02787 -0.03712 0.00366 -335.82343 -374.60998 -5.23879 0.00207 0.00000 0.00000 0.00000 - C 0.12459 1.77229 1.83726 -0.07440 0.00457 -0.02613 963.57831 -810.80258 -295.52029 -0.00202 0.00000 0.00000 0.00000 - C 0.94183 2.73192 2.64871 -0.07993 -0.03525 0.04986 787.76961 1107.95341 -254.25155 0.01459 0.00000 0.00000 0.00000 - C 1.78043 0.07277 1.74231 0.01813 -0.05652 0.04239 1899.24584 -299.07405 672.54898 -0.00197 0.00000 0.00000 0.00000 - C 2.65070 0.87504 2.64492 -0.00451 0.08097 -0.01417 522.66292 -606.45893 -619.58221 0.02304 0.00000 0.00000 0.00000 - C 1.71487 1.82056 3.53309 0.08686 -0.05250 0.02449 941.50951 -120.97568 434.04245 -0.00083 0.00000 0.00000 0.00000 - C 2.70688 2.61301 4.52124 -0.02506 0.03609 -0.03891 669.38180 1338.61376 737.86062 -0.01151 0.00000 0.00000 0.00000 - C 1.77120 1.79717 0.00068 -0.00546 -0.02910 0.00107 -789.68160 -100.65109 -539.24241 0.01398 0.00000 0.00000 0.00000 - C 2.63366 2.59207 0.86960 0.06122 0.03444 0.03574 -915.02350 112.30552 636.41940 0.00086 0.00000 0.00000 0.00000 - C 1.75147 3.47096 1.75521 0.04191 0.06081 -0.05064 -823.03879 277.65306 859.55149 0.00373 0.00000 0.00000 0.00000 - C 2.59006 4.43135 2.63100 0.06788 -0.00657 0.00830 244.94048 -433.35501 -1330.34298 -0.02671 0.00000 0.00000 0.00000 - C 3.66026 1.80568 1.83027 -0.03785 -0.04994 -0.01639 -1822.16036 -8.69042 -1287.70468 -0.02124 0.00000 0.00000 0.00000 - C 4.46071 2.72150 2.81111 0.00071 0.00827 -0.12532 -1240.66513 354.30352 -371.02529 -0.00074 0.00000 0.00000 0.00000 - C 3.52258 -0.02150 -0.01530 -0.02578 0.00582 0.06075 129.26009 296.60503 2064.59136 0.02388 0.00000 0.00000 0.00000 - C 4.47959 0.82601 0.82881 -0.04540 0.04655 0.02757 -1009.95866 -213.15234 -801.12272 0.00148 0.00000 0.00000 0.00000 -16 -time= 974.000 (fs) Energy= -92.28681 (Hartree) Temperature= 1077.991 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.09170 3.57680 3.53698 0.04206 -0.00488 0.01469 983.58881 -563.53874 169.44732 -0.01832 0.00000 0.00000 0.00000 - C 0.90819 4.50345 4.42591 -0.01370 -0.04160 0.00155 -451.11501 -528.07392 10.07970 0.00421 0.00000 0.00000 0.00000 - C 0.13115 1.76437 1.83322 -0.07663 0.01503 -0.02275 655.91441 -791.88990 -403.37755 -0.00413 0.00000 0.00000 0.00000 - C 0.94641 2.74154 2.64824 -0.07969 -0.05454 0.06060 457.25221 962.22896 -47.92491 0.01491 0.00000 0.00000 0.00000 - C 1.80017 0.06745 1.75079 -0.00535 -0.05106 0.03270 1974.17094 -532.73358 847.99789 -0.00095 0.00000 0.00000 0.00000 - C 2.65574 0.87232 2.63814 0.00164 0.07904 -0.00036 503.95840 -271.65126 -677.96058 0.02270 0.00000 0.00000 0.00000 - C 1.72788 1.81718 3.53845 0.07697 -0.04137 0.01543 1300.57716 -337.99965 535.50147 -0.00384 0.00000 0.00000 0.00000 - C 2.71254 2.62789 4.52702 -0.02072 0.01938 -0.03372 565.73245 1487.85755 577.17912 -0.00967 0.00000 0.00000 0.00000 - C 1.76308 1.79496 -0.00467 -0.00438 -0.02371 -0.00187 -812.28484 -220.92932 -534.63863 0.01382 0.00000 0.00000 0.00000 - C 2.62704 2.59461 0.87744 0.05576 0.02928 0.02507 -661.95047 254.70512 784.37367 -0.00177 0.00000 0.00000 0.00000 - C 1.74497 3.47626 1.76172 0.04681 0.06329 -0.06270 -649.81864 529.08666 650.36798 0.00517 0.00000 0.00000 0.00000 - C 2.59531 4.42675 2.61804 0.06206 -0.00074 0.02467 525.53575 -460.49505 -1295.84849 -0.02676 0.00000 0.00000 0.00000 - C 3.64047 1.80353 1.81672 -0.03081 -0.04419 -0.01249 -1978.69891 -215.14230 -1355.25985 -0.01723 0.00000 0.00000 0.00000 - C 4.44833 2.72539 2.80222 0.00787 0.00119 -0.11254 -1237.77191 388.53083 -888.95389 -0.00169 0.00000 0.00000 0.00000 - C 3.52281 -0.01830 0.00786 -0.02863 0.00369 0.03183 22.61031 320.69777 2315.96316 0.02309 0.00000 0.00000 0.00000 - C 4.46761 0.82580 0.82194 -0.03302 0.05104 0.03921 -1197.70065 -20.65317 -686.94641 0.00044 0.00000 0.00000 0.00000 -16 -time= 975.000 (fs) Energy= -92.29564 (Hartree) Temperature= 1197.060 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.08012 3.57096 3.53928 0.03323 0.00103 0.01232 1157.44322 -583.66869 230.37150 -0.01737 0.00000 0.00000 0.00000 - C 0.90311 4.49645 4.42608 0.00062 -0.04429 -0.00077 -507.80613 -700.03360 16.65031 0.00628 0.00000 0.00000 0.00000 - C 0.13454 1.75707 1.82825 -0.07713 0.02438 -0.01826 339.02858 -729.70680 -497.27766 -0.00579 0.00000 0.00000 0.00000 - C 0.94768 2.74891 2.65026 -0.07314 -0.06967 0.06591 127.69962 736.78128 202.78537 0.01440 0.00000 0.00000 0.00000 - C 1.81969 0.06001 1.76062 -0.02930 -0.04373 0.02177 1951.98960 -743.79975 983.38252 0.00018 0.00000 0.00000 0.00000 - C 2.66085 0.87287 2.63134 0.00834 0.07248 0.01459 510.67485 55.17728 -679.27110 0.02153 0.00000 0.00000 0.00000 - C 1.74407 1.81209 3.54444 0.06328 -0.02839 0.00671 1618.76851 -509.00148 599.47789 -0.00691 0.00000 0.00000 0.00000 - C 2.71734 2.64357 4.53140 -0.01583 0.00073 -0.02709 480.01179 1568.03358 437.94648 -0.00717 0.00000 0.00000 0.00000 - C 1.75477 1.79177 -0.01009 -0.00246 -0.01709 -0.00500 -830.45381 -318.92957 -542.20211 0.01338 0.00000 0.00000 0.00000 - C 2.62273 2.59837 0.88633 0.04745 0.02357 0.01185 -431.47717 375.81420 888.21781 -0.00415 0.00000 0.00000 0.00000 - C 1.74040 3.48416 1.76563 0.04732 0.06176 -0.06858 -456.35496 790.80171 391.30315 0.00608 0.00000 0.00000 0.00000 - C 2.60313 4.42211 2.60610 0.05358 0.00570 0.04011 782.04465 -463.53268 -1193.68012 -0.02603 0.00000 0.00000 0.00000 - C 3.61941 1.79955 1.80265 -0.02256 -0.03572 -0.00845 -2106.13572 -397.82789 -1406.72669 -0.01230 0.00000 0.00000 0.00000 - C 4.43628 2.72932 2.78868 0.01440 -0.00662 -0.09444 -1205.31545 393.47664 -1354.06259 -0.00344 0.00000 0.00000 0.00000 - C 3.52185 -0.01494 0.03234 -0.02920 0.00102 -0.00121 -95.82939 335.99100 2447.73003 0.02185 0.00000 0.00000 0.00000 - C 4.45427 0.82771 0.81670 -0.01815 0.05461 0.05036 -1334.28818 190.42478 -524.64479 -0.00055 0.00000 0.00000 0.00000 -16 -time= 976.000 (fs) Energy= -92.30280 (Hartree) Temperature= 1304.932 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.06718 3.56517 3.54209 0.02373 0.00645 0.01048 1294.73156 -579.34727 281.37101 -0.01589 0.00000 0.00000 0.00000 - C 0.89806 4.48762 4.42622 0.01412 -0.04449 -0.00293 -505.36528 -883.10191 13.50364 0.00804 0.00000 0.00000 0.00000 - C 0.13474 1.75079 1.82252 -0.07540 0.03194 -0.01295 20.01133 -628.85688 -572.72368 -0.00681 0.00000 0.00000 0.00000 - C 0.94593 2.75340 2.65502 -0.06059 -0.07918 0.06442 -174.81162 448.80315 475.32081 0.01292 0.00000 0.00000 0.00000 - C 1.83800 0.05076 1.77135 -0.05189 -0.03454 0.01083 1830.72789 -924.52470 1073.44853 0.00123 0.00000 0.00000 0.00000 - C 2.66630 0.87642 2.62515 0.01432 0.06164 0.02895 545.05505 354.90378 -618.92353 0.01983 0.00000 0.00000 0.00000 - C 1.76287 1.80583 3.55071 0.04656 -0.01463 -0.00072 1880.27467 -626.31104 627.27301 -0.00988 0.00000 0.00000 0.00000 - C 2.72149 2.65928 4.53466 -0.01115 -0.01933 -0.01969 414.43768 1571.10469 326.00361 -0.00410 0.00000 0.00000 0.00000 - C 1.74636 1.78788 -0.01572 0.00019 -0.01022 -0.00800 -840.73015 -389.54228 -562.81733 0.01278 0.00000 0.00000 0.00000 - C 2.62037 2.60310 0.89570 0.03682 0.01801 -0.00345 -235.42980 473.34539 937.23801 -0.00595 0.00000 0.00000 0.00000 - C 1.73780 3.49463 1.76671 0.04316 0.05579 -0.06730 -260.82326 1046.20251 107.80032 0.00642 0.00000 0.00000 0.00000 - C 2.61317 4.41771 2.59583 0.04278 0.01243 0.05369 1003.47136 -439.89902 -1027.78769 -0.02474 0.00000 0.00000 0.00000 - C 3.59742 1.79410 1.78824 -0.01276 -0.02463 -0.00408 -2199.51718 -545.45812 -1441.62863 -0.00738 0.00000 0.00000 0.00000 - C 4.42482 2.73298 2.77123 0.01986 -0.01490 -0.07259 -1145.90035 366.16069 -1744.49526 -0.00600 0.00000 0.00000 0.00000 - C 3.51968 -0.01153 0.05676 -0.02738 -0.00130 -0.03607 -216.68896 340.25451 2442.78270 0.02042 0.00000 0.00000 0.00000 - C 4.44017 0.83187 0.81353 -0.00188 0.05685 0.05979 -1409.44294 416.26650 -316.36552 -0.00089 0.00000 0.00000 0.00000 -16 -time= 977.000 (fs) Energy= -92.30697 (Hartree) Temperature= 1381.119 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.05325 3.55964 3.54534 0.01394 0.01077 0.00955 1392.72867 -552.66361 324.59456 -0.01399 0.00000 0.00000 0.00000 - C 0.89359 4.47695 4.42623 0.02595 -0.04173 -0.00451 -447.13343 -1067.00150 1.28210 0.00937 0.00000 0.00000 0.00000 - C 0.13182 1.74582 1.81626 -0.07094 0.03716 -0.00723 -291.86282 -496.76921 -626.35000 -0.00702 0.00000 0.00000 0.00000 - C 0.94168 2.75461 2.66243 -0.04318 -0.08284 0.05612 -425.43420 121.46208 741.57986 0.01069 0.00000 0.00000 0.00000 - C 1.85416 0.04009 1.78253 -0.07140 -0.02340 0.00084 1616.04460 -1067.31060 1118.14642 0.00171 0.00000 0.00000 0.00000 - C 2.67234 0.88252 2.62016 0.01840 0.04693 0.04129 604.13497 609.78110 -499.32139 0.01804 0.00000 0.00000 0.00000 - C 1.78360 1.79896 3.55695 0.02772 -0.00094 -0.00628 2072.64236 -686.78959 624.20013 -0.01264 0.00000 0.00000 0.00000 - C 2.72517 2.67419 4.53710 -0.00746 -0.03978 -0.01224 368.22081 1491.22893 244.47690 -0.00104 0.00000 0.00000 0.00000 - C 1.73796 1.78356 -0.02168 0.00347 -0.00391 -0.01055 -840.05259 -431.75530 -595.98194 0.01208 0.00000 0.00000 0.00000 - C 2.61954 2.60858 0.90493 0.02430 0.01318 -0.02026 -83.31699 547.84616 922.85808 -0.00676 0.00000 0.00000 0.00000 - C 1.73697 3.50739 1.76500 0.03516 0.04593 -0.05907 -82.50233 1276.89850 -170.56556 0.00616 0.00000 0.00000 0.00000 - C 2.62497 4.41383 2.58777 0.03007 0.01899 0.06465 1180.20108 -388.48374 -805.91206 -0.02272 0.00000 0.00000 0.00000 - C 3.57489 1.78762 1.77365 -0.00137 -0.01157 0.00080 -2252.39750 -647.26764 -1458.58119 -0.00324 0.00000 0.00000 0.00000 - C 4.41418 2.73603 2.75079 0.02407 -0.02335 -0.04886 -1063.91102 304.59070 -2044.72183 -0.00922 0.00000 0.00000 0.00000 - C 3.51638 -0.00818 0.07970 -0.02296 -0.00242 -0.06996 -330.03429 334.90639 2293.56349 0.01883 0.00000 0.00000 0.00000 - C 4.42600 0.83838 0.81284 0.01464 0.05706 0.06618 -1417.32731 651.32732 -69.26760 -0.00026 0.00000 0.00000 0.00000 -16 -time= 978.000 (fs) Energy= -92.30751 (Hartree) Temperature= 1412.391 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.03875 3.55456 3.54898 0.00413 0.01372 0.00968 1450.24993 -508.14102 363.94611 -0.01177 0.00000 0.00000 0.00000 - C 0.89019 4.46455 4.42605 0.03553 -0.03583 -0.00496 -339.95165 -1239.56149 -17.50245 0.00984 0.00000 0.00000 0.00000 - C 0.12597 1.74239 1.80969 -0.06348 0.03969 -0.00140 -585.26830 -343.13005 -656.36504 -0.00633 0.00000 0.00000 0.00000 - C 0.93564 2.75240 2.67217 -0.02308 -0.08135 0.04228 -604.06531 -221.04640 973.48890 0.00830 0.00000 0.00000 0.00000 - C 1.86737 0.02845 1.79375 -0.08633 -0.01073 -0.00756 1320.74340 -1164.08447 1121.50461 0.00177 0.00000 0.00000 0.00000 - C 2.67914 0.89056 2.61687 0.01985 0.02906 0.05059 680.12492 803.80997 -328.72752 0.01609 0.00000 0.00000 0.00000 - C 1.80547 1.79205 3.56294 0.00753 0.01211 -0.00975 2187.14252 -690.69440 598.10862 -0.01526 0.00000 0.00000 0.00000 - C 2.72854 2.68746 4.53904 -0.00515 -0.05923 -0.00534 337.26265 1326.73055 193.76554 0.00131 0.00000 0.00000 0.00000 - C 1.72971 1.77908 -0.02808 0.00724 0.00113 -0.01248 -825.80518 -447.95776 -639.74120 0.01151 0.00000 0.00000 0.00000 - C 2.61971 2.61461 0.91332 0.01055 0.00948 -0.03765 17.05326 602.32455 838.98094 -0.00683 0.00000 0.00000 0.00000 - C 1.73760 3.52206 1.76085 0.02494 0.03329 -0.04523 62.76124 1466.78551 -414.92104 0.00551 0.00000 0.00000 0.00000 - C 2.63801 4.41073 2.58238 0.01604 0.02493 0.07243 1304.43532 -310.00006 -538.72395 -0.02003 0.00000 0.00000 0.00000 - C 3.55231 1.78067 1.75910 0.01115 0.00249 0.00609 -2258.17135 -695.13630 -1455.38857 0.00059 0.00000 0.00000 0.00000 - C 4.40454 2.73811 2.72832 0.02684 -0.03162 -0.02506 -964.50603 208.02825 -2246.84512 -0.01311 0.00000 0.00000 0.00000 - C 3.51213 -0.00494 0.09974 -0.01587 -0.00158 -0.09985 -425.08468 324.86304 2004.20205 0.01735 0.00000 0.00000 0.00000 - C 4.41243 0.84726 0.81488 0.02995 0.05444 0.06830 -1356.92074 887.21007 204.21814 0.00107 0.00000 0.00000 0.00000 -16 -time= 979.000 (fs) Energy= -92.30465 (Hartree) Temperature= 1396.077 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.02407 3.55005 3.55302 -0.00542 0.01503 0.01066 1467.38437 -451.41225 403.93519 -0.00961 0.00000 0.00000 0.00000 - C 0.88826 4.45067 4.42567 0.04254 -0.02701 -0.00399 -193.00623 -1387.70030 -38.04253 0.00962 0.00000 0.00000 0.00000 - C 0.11749 1.74060 1.80307 -0.05297 0.03929 0.00422 -847.68618 -179.01635 -662.17539 -0.00501 0.00000 0.00000 0.00000 - C 0.92864 2.74683 2.68365 -0.00250 -0.07587 0.02480 -699.43817 -557.39736 1148.27060 0.00630 0.00000 0.00000 0.00000 - C 1.87700 0.01636 1.80465 -0.09554 0.00252 -0.01402 963.83276 -1208.45309 1090.21015 0.00135 0.00000 0.00000 0.00000 - C 2.68676 0.89980 2.61568 0.01845 0.00907 0.05640 762.21912 923.97364 -119.58641 0.01420 0.00000 0.00000 0.00000 - C 1.82765 1.78565 3.56851 -0.01299 0.02403 -0.01127 2218.31398 -640.62735 557.77358 -0.01790 0.00000 0.00000 0.00000 - C 2.73170 2.69828 4.54076 -0.00452 -0.07597 0.00022 316.01720 1081.82387 171.65213 0.00300 0.00000 0.00000 0.00000 - C 1.72175 1.77465 -0.03499 0.01134 0.00462 -0.01354 -795.83208 -443.28481 -691.36917 0.01057 0.00000 0.00000 0.00000 - C 2.62032 2.62102 0.92015 -0.00363 0.00724 -0.05455 60.70514 641.49931 683.31263 -0.00577 0.00000 0.00000 0.00000 - C 1.73926 3.53811 1.75483 0.01436 0.01929 -0.02757 165.92682 1604.43432 -601.96252 0.00461 0.00000 0.00000 0.00000 - C 2.65172 4.40866 2.57999 0.00112 0.02987 0.07654 1370.79390 -206.94980 -239.27253 -0.01663 0.00000 0.00000 0.00000 - C 3.53019 1.77383 1.74479 0.02447 0.01684 0.01208 -2212.02901 -684.83599 -1430.21718 0.00354 0.00000 0.00000 0.00000 - C 4.39600 2.73888 2.70481 0.02799 -0.03892 -0.00284 -853.50674 77.30615 -2350.49694 -0.01703 0.00000 0.00000 0.00000 - C 3.50722 -0.00175 0.11565 -0.00619 0.00130 -0.12310 -490.65281 318.33026 1591.36434 0.01563 0.00000 0.00000 0.00000 - C 4.40010 0.85838 0.81975 0.04283 0.04846 0.06536 -1233.04209 1112.30975 486.60406 0.00316 0.00000 0.00000 0.00000 -16 -time= 980.000 (fs) Energy= -92.29936 (Hartree) Temperature= 1340.313 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C -0.00962 3.54615 3.55750 -0.01426 0.01460 0.01197 1445.13225 -389.21198 448.14997 -0.00749 0.00000 0.00000 0.00000 - C 0.88809 4.43568 4.42513 0.04664 -0.01563 -0.00143 -16.96798 -1499.30390 -54.38158 0.00897 0.00000 0.00000 0.00000 - C 0.10683 1.74043 1.79663 -0.03975 0.03598 0.00976 -1066.51450 -16.52784 -644.56341 -0.00361 0.00000 0.00000 0.00000 - C 0.92155 2.73812 2.69616 0.01636 -0.06752 0.00575 -709.59964 -871.03378 1250.97312 0.00492 0.00000 0.00000 0.00000 - C 1.88269 0.00439 1.81498 -0.09868 0.01526 -0.01873 568.99038 -1197.96427 1032.39977 0.00040 0.00000 0.00000 0.00000 - C 2.69515 0.90941 2.61681 0.01464 -0.01150 0.05881 838.67422 961.54150 113.73875 0.01228 0.00000 0.00000 0.00000 - C 1.84930 1.78024 3.57363 -0.03285 0.03423 -0.01091 2164.76359 -541.21077 511.35096 -0.02034 0.00000 0.00000 0.00000 - C 2.73468 2.70596 4.54248 -0.00547 -0.08809 0.00368 297.51163 767.77904 172.70775 0.00421 0.00000 0.00000 0.00000 - C 1.71426 1.77041 -0.04246 0.01567 0.00647 -0.01360 -748.78206 -424.12269 -747.20681 0.00912 0.00000 0.00000 0.00000 - C 2.62077 2.62774 0.92473 -0.01723 0.00660 -0.06977 45.87082 671.50136 457.93727 -0.00378 0.00000 0.00000 0.00000 - C 1.74151 3.55495 1.74767 0.00507 0.00517 -0.00800 225.47293 1684.22968 -715.81322 0.00363 0.00000 0.00000 0.00000 - C 2.66548 4.40782 2.58076 -0.01412 0.03365 0.07672 1375.59967 -83.41670 77.35178 -0.01269 0.00000 0.00000 0.00000 - C 3.50908 1.76767 1.73099 0.03753 0.03059 0.01864 -2110.69151 -615.14708 -1380.11731 0.00510 0.00000 0.00000 0.00000 - C 4.38863 2.73805 2.68119 0.02741 -0.04460 0.01688 -737.61545 -83.57015 -2362.07725 -0.02027 0.00000 0.00000 0.00000 - C 3.50206 0.00148 0.12648 0.00545 0.00562 -0.13782 -516.07900 323.74543 1082.57476 0.01383 0.00000 0.00000 0.00000 - C 4.38954 0.87151 0.82732 0.05251 0.03905 0.05714 -1055.76534 1312.71214 756.97546 0.00572 0.00000 0.00000 0.00000 -16 -time= 981.000 (fs) Energy= -92.29308 (Hartree) Temperature= 1261.677 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.00424 3.54287 3.56248 -0.02197 0.01235 0.01284 1386.46724 -328.82953 497.86511 -0.00515 0.00000 0.00000 0.00000 - C 0.88985 4.42004 4.42453 0.04796 -0.00247 0.00241 176.13649 -1563.90827 -60.05029 0.00775 0.00000 0.00000 0.00000 - C 0.09452 1.74175 1.79059 -0.02425 0.02982 0.01532 -1230.57605 132.26049 -603.97358 -0.00219 0.00000 0.00000 0.00000 - C 0.91513 2.72661 2.70891 0.03198 -0.05705 -0.01299 -641.66593 -1150.15398 1274.98807 0.00403 0.00000 0.00000 0.00000 - C 1.88431 -0.00696 1.82453 -0.09624 0.02631 -0.02230 161.27174 -1134.82378 955.20167 -0.00055 0.00000 0.00000 0.00000 - C 2.70414 0.91855 2.62039 0.00903 -0.03087 0.05817 899.46552 914.01020 357.10860 0.00978 0.00000 0.00000 0.00000 - C 1.86959 1.77624 3.57829 -0.05095 0.04226 -0.00891 2029.24100 -399.64662 466.49176 -0.02190 0.00000 0.00000 0.00000 - C 2.73743 2.70999 4.54436 -0.00766 -0.09403 0.00450 275.16068 403.62073 188.16171 0.00477 0.00000 0.00000 0.00000 - C 1.70742 1.76644 -0.05049 0.02003 0.00687 -0.01244 -683.71673 -397.33296 -803.19787 0.00736 0.00000 0.00000 0.00000 - C 2.62052 2.63472 0.92643 -0.02919 0.00742 -0.08205 -25.06843 698.81376 169.70940 -0.00153 0.00000 0.00000 0.00000 - C 1.74398 3.57200 1.74019 -0.00216 -0.00820 0.01171 246.72312 1705.63372 -748.66734 0.00273 0.00000 0.00000 0.00000 - C 2.67865 4.40838 2.58471 -0.02902 0.03623 0.07274 1317.48868 55.72422 394.79585 -0.00863 0.00000 0.00000 0.00000 - C 3.48953 1.76279 1.71796 0.04917 0.04303 0.02563 -1955.25693 -488.62628 -1302.83242 0.00594 0.00000 0.00000 0.00000 - C 4.38239 2.73537 2.65827 0.02515 -0.04821 0.03342 -623.99524 -267.95761 -2292.03785 -0.02271 0.00000 0.00000 0.00000 - C 3.49713 0.00495 0.13161 0.01788 0.01002 -0.14327 -493.28214 347.00284 512.98449 0.01225 0.00000 0.00000 0.00000 - C 4.38116 0.88625 0.83725 0.05894 0.02682 0.04425 -838.39305 1474.21307 993.45269 0.00807 0.00000 0.00000 0.00000 -16 -time= 982.000 (fs) Energy= -92.28734 (Hartree) Temperature= 1180.275 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.01720 3.54009 3.56799 -0.02832 0.00829 0.01256 1295.96634 -277.84580 551.21738 -0.00265 0.00000 0.00000 0.00000 - C 0.89360 4.40430 4.42403 0.04657 0.01157 0.00710 374.75349 -1574.20809 -49.83592 0.00615 0.00000 0.00000 0.00000 - C 0.08122 1.74431 1.78518 -0.00727 0.02120 0.02110 -1330.50710 255.49593 -540.39744 -0.00087 0.00000 0.00000 0.00000 - C 0.91004 2.71275 2.72112 0.04342 -0.04487 -0.02987 -509.10008 -1386.10198 1221.52705 0.00339 0.00000 0.00000 0.00000 - C 1.88194 -0.01722 1.83316 -0.08894 0.03464 -0.02517 -236.29493 -1026.12680 863.25294 -0.00129 0.00000 0.00000 0.00000 - C 2.71351 0.92641 2.62636 0.00245 -0.04728 0.05495 937.13346 786.30214 597.86544 0.00662 0.00000 0.00000 0.00000 - C 1.88778 1.77399 3.58259 -0.06630 0.04750 -0.00565 1818.90824 -225.00298 429.92294 -0.02226 0.00000 0.00000 0.00000 - C 2.73987 2.71014 4.54643 -0.01061 -0.09265 0.00222 243.81584 14.77446 207.02623 0.00478 0.00000 0.00000 0.00000 - C 1.70142 1.76275 -0.05904 0.02429 0.00624 -0.00992 -600.55713 -368.99977 -854.39912 0.00520 0.00000 0.00000 0.00000 - C 2.61907 2.64202 0.92473 -0.03865 0.00936 -0.09038 -145.41823 729.43082 -169.29207 0.00077 0.00000 0.00000 0.00000 - C 1.74636 3.58872 1.73319 -0.00706 -0.02045 0.03009 238.13396 1671.66528 -700.00393 0.00221 0.00000 0.00000 0.00000 - C 2.69063 4.41044 2.59167 -0.04298 0.03767 0.06466 1197.85946 205.43589 695.78422 -0.00469 0.00000 0.00000 0.00000 - C 3.47202 1.75968 1.70600 0.05846 0.05335 0.03302 -1751.63311 -310.80827 -1196.60257 0.00617 0.00000 0.00000 0.00000 - C 4.37719 2.73069 2.63674 0.02134 -0.04934 0.04661 -519.65863 -467.37514 -2153.60754 -0.02416 0.00000 0.00000 0.00000 - C 3.49294 0.00884 0.13082 0.02988 0.01299 -0.13942 -419.02237 388.35564 -79.10614 0.01083 0.00000 0.00000 0.00000 - C 4.37522 0.90210 0.84902 0.06249 0.01265 0.02775 -594.37921 1585.00868 1176.64855 0.00979 0.00000 0.00000 0.00000 -16 -time= 983.000 (fs) Energy= -92.28326 (Hartree) Temperature= 1114.162 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.02899 3.53765 3.57402 -0.03313 0.00266 0.01051 1179.21040 -243.80093 603.23777 -0.00018 0.00000 0.00000 0.00000 - C 0.89927 4.38903 4.42383 0.04267 0.02554 0.01196 567.62699 -1526.59736 -20.39664 0.00459 0.00000 0.00000 0.00000 - C 0.06761 1.74774 1.78065 0.01019 0.01058 0.02717 -1360.26340 342.91118 -453.05461 0.00025 0.00000 0.00000 0.00000 - C 0.90675 2.69704 2.73211 0.05041 -0.03113 -0.04398 -329.27013 -1571.82618 1098.11845 0.00269 0.00000 0.00000 0.00000 - C 1.87591 -0.02606 1.84075 -0.07776 0.03954 -0.02758 -603.70105 -883.12386 759.28714 -0.00180 0.00000 0.00000 0.00000 - C 2.72299 0.93232 2.63462 -0.00448 -0.05929 0.04945 947.60148 590.59199 825.15203 0.00307 0.00000 0.00000 0.00000 - C 1.90323 1.77370 3.58666 -0.07814 0.04949 -0.00170 1545.12763 -28.83353 406.63692 -0.02149 0.00000 0.00000 0.00000 - C 2.74187 2.70646 4.54860 -0.01394 -0.08351 -0.00303 200.26673 -368.49367 216.29802 0.00451 0.00000 0.00000 0.00000 - C 1.69642 1.75931 -0.06799 0.02829 0.00501 -0.00593 -499.82981 -343.41657 -895.34273 0.00232 0.00000 0.00000 0.00000 - C 2.61602 2.64970 0.91930 -0.04478 0.01180 -0.09387 -304.88992 767.88639 -542.87355 0.00304 0.00000 0.00000 0.00000 - C 1.74845 3.60459 1.72743 -0.00972 -0.03145 0.04600 209.26306 1586.87319 -575.52053 0.00198 0.00000 0.00000 0.00000 - C 2.70084 4.41405 2.60130 -0.05539 0.03803 0.05268 1020.47501 360.96914 963.21017 -0.00067 0.00000 0.00000 0.00000 - C 3.45692 1.75877 1.69540 0.06446 0.06061 0.04026 -1509.62426 -90.46542 -1060.00939 0.00541 0.00000 0.00000 0.00000 - C 4.37288 2.72398 2.61713 0.01626 -0.04789 0.05649 -431.10257 -671.61506 -1960.79200 -0.02399 0.00000 0.00000 0.00000 - C 3.48999 0.01326 0.12426 0.04044 0.01323 -0.12717 -295.17678 441.84202 -655.43845 0.00929 0.00000 0.00000 0.00000 - C 4.37186 0.91847 0.86193 0.06377 -0.00217 0.00914 -335.71336 1637.09868 1291.48739 0.01099 0.00000 0.00000 0.00000 -16 -time= 984.000 (fs) Energy= -92.28145 (Hartree) Temperature= 1075.009 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.03942 3.53532 3.58049 -0.03624 -0.00404 0.00659 1042.44156 -233.06127 646.58540 0.00223 0.00000 0.00000 0.00000 - C 0.90672 4.37482 4.42412 0.03639 0.03854 0.01638 744.27353 -1421.26484 28.95280 0.00318 0.00000 0.00000 0.00000 - C 0.05444 1.75160 1.77724 0.02722 -0.00138 0.03337 -1317.90942 386.38958 -340.83134 0.00131 0.00000 0.00000 0.00000 - C 0.90554 2.68003 2.74127 0.05308 -0.01612 -0.05478 -120.63015 -1700.81499 916.16065 0.00180 0.00000 0.00000 0.00000 - C 1.86666 -0.03325 1.84720 -0.06360 0.04081 -0.02963 -924.96535 -719.92520 645.15904 -0.00202 0.00000 0.00000 0.00000 - C 2.73228 0.93577 2.64491 -0.01130 -0.06601 0.04202 929.29384 345.19046 1029.51563 -0.00059 0.00000 0.00000 0.00000 - C 1.91545 1.77546 3.59065 -0.08596 0.04776 0.00254 1222.28084 175.50879 399.50922 -0.01971 0.00000 0.00000 0.00000 - C 2.74330 2.69932 4.55063 -0.01745 -0.06717 -0.01057 142.86529 -714.04301 203.68423 0.00402 0.00000 0.00000 0.00000 - C 1.69259 1.75608 -0.07719 0.03173 0.00365 -0.00050 -382.66524 -322.97711 -919.97213 -0.00119 0.00000 0.00000 0.00000 - C 2.61112 2.65786 0.90999 -0.04703 0.01415 -0.09208 -489.81275 816.39423 -931.08250 0.00499 0.00000 0.00000 0.00000 - C 1.75015 3.61916 1.72358 -0.01068 -0.04109 0.05842 169.30523 1456.59056 -385.43223 0.00170 0.00000 0.00000 0.00000 - C 2.70875 4.41922 2.61311 -0.06558 0.03736 0.03721 791.68784 517.94043 1180.89393 0.00348 0.00000 0.00000 0.00000 - C 3.44449 1.76037 1.68646 0.06689 0.06413 0.04682 -1242.90869 159.84612 -893.66265 0.00402 0.00000 0.00000 0.00000 - C 4.36924 2.71528 2.59986 0.01016 -0.04381 0.06318 -363.65988 -869.88449 -1727.33822 -0.02215 0.00000 0.00000 0.00000 - C 3.48871 0.01822 0.11245 0.04887 0.01020 -0.10811 -127.76419 496.25674 -1181.32451 0.00738 0.00000 0.00000 0.00000 - C 4.37114 0.93475 0.87522 0.06315 -0.01608 -0.00997 -71.83246 1627.85401 1329.18268 0.01153 0.00000 0.00000 0.00000 -16 -time= 985.000 (fs) Energy= -92.28185 (Hartree) Temperature= 1066.157 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.04835 3.53282 3.58723 -0.03771 -0.01103 0.00087 892.69432 -250.00506 673.60107 0.00461 0.00000 0.00000 0.00000 - C 0.91566 4.36220 4.42508 0.02798 0.04973 0.01977 894.83698 -1262.14427 96.45172 0.00197 0.00000 0.00000 0.00000 - C 0.04238 1.75541 1.77521 0.04272 -0.01377 0.03924 -1205.29375 380.45159 -203.08524 0.00251 0.00000 0.00000 0.00000 - C 0.90653 2.66235 2.74816 0.05190 -0.00033 -0.06207 98.90906 -1767.71800 689.44316 0.00062 0.00000 0.00000 0.00000 - C 1.85478 -0.03877 1.85243 -0.04740 0.03856 -0.03109 -1187.82411 -551.42722 522.43371 -0.00175 0.00000 0.00000 0.00000 - C 2.74111 0.93649 2.65694 -0.01790 -0.06715 0.03301 882.65467 72.04605 1203.00052 -0.00414 0.00000 0.00000 0.00000 - C 1.92412 1.77918 3.59475 -0.08957 0.04197 0.00664 866.97398 372.75863 409.78275 -0.01686 0.00000 0.00000 0.00000 - C 2.74401 2.68940 4.55223 -0.02075 -0.04518 -0.01924 70.81297 -992.01139 159.73288 0.00333 0.00000 0.00000 0.00000 - C 1.69008 1.75300 -0.08641 0.03430 0.00264 0.00627 -251.38250 -308.11458 -922.28157 -0.00488 0.00000 0.00000 0.00000 - C 2.60428 2.66661 0.89687 -0.04538 0.01582 -0.08484 -684.15399 874.67553 -1312.00181 0.00627 0.00000 0.00000 0.00000 - C 1.75140 3.63202 1.72214 -0.01054 -0.04926 0.06673 125.21978 1286.47960 -144.13266 0.00110 0.00000 0.00000 0.00000 - C 2.71396 4.42595 2.62645 -0.07284 0.03565 0.01921 520.61670 672.18531 1334.52313 0.00761 0.00000 0.00000 0.00000 - C 3.43483 1.76462 1.67946 0.06587 0.06347 0.05201 -966.25268 424.75226 -700.30187 0.00260 0.00000 0.00000 0.00000 - C 4.36603 2.70477 2.58519 0.00364 -0.03703 0.06688 -321.54917 -1051.25075 -1466.35856 -0.01930 0.00000 0.00000 0.00000 - C 3.48945 0.02360 0.09617 0.05481 0.00417 -0.08420 74.38123 538.19724 -1628.55390 0.00524 0.00000 0.00000 0.00000 - C 4.37303 0.95036 0.88810 0.06086 -0.02779 -0.02797 189.35650 1561.12506 1287.74668 0.01107 0.00000 0.00000 0.00000 -16 -time= 986.000 (fs) Energy= -92.28388 (Hartree) Temperature= 1083.308 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.05571 3.52986 3.59399 -0.03764 -0.01720 -0.00622 736.79873 -295.73075 676.87877 0.00694 0.00000 0.00000 0.00000 - C 0.92577 4.35163 4.42686 0.01772 0.05841 0.02181 1010.51363 -1056.64014 177.86382 0.00086 0.00000 0.00000 0.00000 - C 0.03210 1.75864 1.77480 0.05559 -0.02553 0.04389 -1028.65731 323.38288 -41.15852 0.00389 0.00000 0.00000 0.00000 - C 0.90967 2.64466 2.75249 0.04760 0.01564 -0.06588 313.48751 -1769.21919 432.50311 -0.00104 0.00000 0.00000 0.00000 - C 1.84094 -0.04269 1.85636 -0.02999 0.03331 -0.03174 -1383.80596 -392.13611 393.56360 -0.00101 0.00000 0.00000 0.00000 - C 2.74919 0.93444 2.67033 -0.02413 -0.06312 0.02289 808.64850 -205.71513 1339.18658 -0.00735 0.00000 0.00000 0.00000 - C 1.92909 1.78465 3.59912 -0.08901 0.03228 0.01022 496.65766 546.14810 436.94435 -0.01313 0.00000 0.00000 0.00000 - C 2.74386 2.67761 4.55303 -0.02349 -0.01978 -0.02751 -14.97346 -1178.92630 79.88607 0.00274 0.00000 0.00000 0.00000 - C 1.68898 1.75003 -0.09538 0.03554 0.00227 0.01413 -109.58048 -297.32264 -896.68045 -0.00817 0.00000 0.00000 0.00000 - C 2.59556 2.67601 0.88024 -0.03988 0.01628 -0.07237 -871.78801 939.97417 -1663.09919 0.00626 0.00000 0.00000 0.00000 - C 1.75221 3.64285 1.72345 -0.00979 -0.05570 0.07052 81.63541 1082.69807 131.43611 0.00024 0.00000 0.00000 0.00000 - C 2.71615 4.43414 2.64059 -0.07655 0.03266 -0.00014 219.44248 819.47581 1413.63016 0.01138 0.00000 0.00000 0.00000 - C 3.42789 1.77149 1.67460 0.06193 0.05844 0.05502 -693.89795 687.06282 -485.56767 0.00164 0.00000 0.00000 0.00000 - C 4.36296 2.69272 2.57329 -0.00258 -0.02756 0.06777 -306.49282 -1204.47847 -1190.16785 -0.01608 0.00000 0.00000 0.00000 - C 3.49246 0.02915 0.07640 0.05821 -0.00394 -0.05753 301.01962 555.32965 -1977.00616 0.00300 0.00000 0.00000 0.00000 - C 4.37744 0.96482 0.89982 0.05693 -0.03637 -0.04338 440.99243 1446.09724 1171.78726 0.00982 0.00000 0.00000 0.00000 -16 -time= 987.000 (fs) Energy= -92.28673 (Hartree) Temperature= 1116.981 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06152 3.52619 3.60050 -0.03624 -0.02163 -0.01415 581.06204 -366.84853 650.77661 0.00917 0.00000 0.00000 0.00000 - C 0.93661 4.34348 4.42954 0.00597 0.06414 0.02222 1083.67170 -815.16777 267.66696 -0.00027 0.00000 0.00000 0.00000 - C 0.02411 1.76082 1.77620 0.06474 -0.03531 0.04624 -798.93530 217.81380 139.90587 0.00515 0.00000 0.00000 0.00000 - C 0.91477 2.62761 2.75408 0.04086 0.03116 -0.06646 510.17984 -1704.56106 159.71878 -0.00301 0.00000 0.00000 0.00000 - C 1.82586 -0.04523 1.85898 -0.01219 0.02567 -0.03140 -1507.90744 -254.41886 261.96766 -0.00008 0.00000 0.00000 0.00000 - C 2.75628 0.92977 2.68467 -0.03001 -0.05469 0.01217 708.76805 -466.71478 1433.43562 -0.01007 0.00000 0.00000 0.00000 - C 1.93037 1.79144 3.60391 -0.08459 0.01908 0.01292 128.52399 679.57842 478.83404 -0.00896 0.00000 0.00000 0.00000 - C 2.74273 2.66500 4.55269 -0.02492 0.00653 -0.03401 -112.21182 -1260.72774 -34.24062 0.00278 0.00000 0.00000 0.00000 - C 1.68936 1.74715 -0.10377 0.03494 0.00288 0.02277 37.23746 -287.97682 -838.64307 -0.01080 0.00000 0.00000 0.00000 - C 2.58520 2.68608 0.86062 -0.03112 0.01530 -0.05533 -1036.78934 1007.25467 -1962.68232 0.00458 0.00000 0.00000 0.00000 - C 1.75262 3.65137 1.72768 -0.00898 -0.06027 0.06969 41.03576 852.37779 422.62623 -0.00066 0.00000 0.00000 0.00000 - C 2.71518 4.44369 2.65472 -0.07590 0.02783 -0.01943 -97.17423 954.47161 1412.66196 0.01470 0.00000 0.00000 0.00000 - C 3.42351 1.78078 1.67202 0.05570 0.04900 0.05519 -437.97012 928.66359 -258.46480 0.00154 0.00000 0.00000 0.00000 - C 4.35979 2.67954 2.56419 -0.00769 -0.01554 0.06631 -317.29268 -1318.45172 -910.35550 -0.01269 0.00000 0.00000 0.00000 - C 3.49788 0.03454 0.05424 0.05900 -0.01289 -0.03044 541.54686 539.02410 -2215.24294 0.00043 0.00000 0.00000 0.00000 - C 4.38421 0.97778 0.90974 0.05120 -0.04138 -0.05505 676.25523 1295.68329 992.03552 0.00819 0.00000 0.00000 0.00000 -16 -time= 988.000 (fs) Energy= -92.28945 (Hartree) Temperature= 1155.161 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06583 3.52163 3.60642 -0.03361 -0.02354 -0.02236 431.03356 -456.24849 591.97411 0.01103 0.00000 0.00000 0.00000 - C 0.94769 4.33798 4.43313 -0.00681 0.06671 0.02116 1108.17383 -549.95154 359.21411 -0.00148 0.00000 0.00000 0.00000 - C 0.01879 1.76154 1.77951 0.06939 -0.04193 0.04527 -531.46946 71.84020 330.77714 0.00600 0.00000 0.00000 0.00000 - C 0.92156 2.61186 2.75293 0.03253 0.04537 -0.06395 678.89806 -1575.71186 -115.36223 -0.00489 0.00000 0.00000 0.00000 - C 1.81028 -0.04672 1.86030 0.00537 0.01648 -0.02983 -1558.50176 -148.26705 131.82177 0.00077 0.00000 0.00000 0.00000 - C 2.76213 0.92284 2.69950 -0.03536 -0.04287 0.00129 584.48591 -692.78134 1483.42578 -0.01217 0.00000 0.00000 0.00000 - C 1.92816 1.79903 3.60923 -0.07682 0.00343 0.01442 -221.41246 758.51383 531.92091 -0.00477 0.00000 0.00000 0.00000 - C 2.74058 2.65266 4.55094 -0.02438 0.03124 -0.03748 -215.44962 -1233.71202 -175.15570 0.00360 0.00000 0.00000 0.00000 - C 1.69117 1.74439 -0.11122 0.03206 0.00466 0.03160 181.50936 -276.03439 -744.82850 -0.01295 0.00000 0.00000 0.00000 - C 2.57354 2.69678 0.83870 -0.01986 0.01277 -0.03475 -1165.66688 1070.55859 -2191.75848 0.00159 0.00000 0.00000 0.00000 - C 1.75266 3.65740 1.73478 -0.00846 -0.06255 0.06429 3.71184 603.22775 710.42437 -0.00139 0.00000 0.00000 0.00000 - C 2.71107 4.45438 2.66803 -0.07045 0.02059 -0.03698 -411.18092 1069.58625 1331.99056 0.01758 0.00000 0.00000 0.00000 - C 3.42143 1.79209 1.67171 0.04784 0.03557 0.05208 -207.88257 1131.28228 -30.60062 0.00244 0.00000 0.00000 0.00000 - C 4.35630 2.66571 2.55782 -0.01084 -0.00146 0.06279 -349.28406 -1382.65486 -636.52235 -0.00923 0.00000 0.00000 0.00000 - C 3.50573 0.03940 0.03083 0.05684 -0.02133 -0.00479 785.27930 485.74156 -2341.43020 -0.00246 0.00000 0.00000 0.00000 - C 4.39308 0.98902 0.91738 0.04359 -0.04312 -0.06229 887.75586 1124.61110 764.10933 0.00633 0.00000 0.00000 0.00000 -16 -time= 989.000 (fs) Energy= -92.29107 (Hartree) Temperature= 1185.247 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06875 3.51609 3.61142 -0.02993 -0.02242 -0.03034 291.81882 -553.55865 499.40468 0.01282 0.00000 0.00000 0.00000 - C 0.95848 4.33524 4.43759 -0.01988 0.06618 0.01883 1079.75578 -274.15645 446.57707 -0.00286 0.00000 0.00000 0.00000 - C 0.01634 1.76052 1.78469 0.06911 -0.04441 0.04023 -244.85415 -101.53045 517.83233 0.00619 0.00000 0.00000 0.00000 - C 0.92969 2.59797 2.74913 0.02334 0.05754 -0.05865 813.12711 -1388.13335 -379.89894 -0.00648 0.00000 0.00000 0.00000 - C 1.79491 -0.04752 1.86039 0.02205 0.00667 -0.02710 -1536.57033 -80.14706 8.35880 0.00159 0.00000 0.00000 0.00000 - C 2.76651 0.91414 2.71439 -0.03995 -0.02915 -0.00932 438.02244 -870.01637 1488.64644 -0.01363 0.00000 0.00000 0.00000 - C 1.92277 1.80675 3.61514 -0.06633 -0.01336 0.01438 -539.28052 772.68890 591.41900 -0.00076 0.00000 0.00000 0.00000 - C 2.73741 2.64162 4.54763 -0.02129 0.05233 -0.03717 -316.52754 -1104.54069 -330.22120 0.00500 0.00000 0.00000 0.00000 - C 1.69431 1.74182 -0.11736 0.02653 0.00766 0.04016 313.80617 -256.77906 -614.31518 -0.01415 0.00000 0.00000 0.00000 - C 2.56106 2.70802 0.81534 -0.00711 0.00874 -0.01152 -1248.05758 1123.35801 -2335.53808 -0.00274 0.00000 0.00000 0.00000 - C 1.75235 3.66085 1.74454 -0.00838 -0.06221 0.05461 -31.52871 344.59405 976.10565 -0.00209 0.00000 0.00000 0.00000 - C 2.70404 4.46593 2.67982 -0.05988 0.01044 -0.05138 -702.72411 1154.72802 1178.96329 0.02005 0.00000 0.00000 0.00000 - C 3.42133 1.80487 1.67356 0.03878 0.01887 0.04575 -10.34209 1278.34900 184.61222 0.00414 0.00000 0.00000 0.00000 - C 4.35235 2.65182 2.55405 -0.01148 0.01390 0.05786 -394.38050 -1388.69979 -377.03142 -0.00597 0.00000 0.00000 0.00000 - C 3.51593 0.04338 0.00722 0.05133 -0.02797 0.01822 1020.03130 397.53452 -2361.36083 -0.00560 0.00000 0.00000 0.00000 - C 4.40376 0.99849 0.92245 0.03406 -0.04239 -0.06468 1067.70390 946.30936 506.44617 0.00449 0.00000 0.00000 0.00000 -16 -time= 990.000 (fs) Energy= -92.29067 (Hartree) Temperature= 1194.708 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07043 3.50963 3.61516 -0.02541 -0.01830 -0.03767 167.80425 -646.37406 373.97165 0.01448 0.00000 0.00000 0.00000 - C 0.96846 4.33523 4.44284 -0.03264 0.06273 0.01571 997.29924 -0.64316 524.44198 -0.00439 0.00000 0.00000 0.00000 - C 0.01675 1.75767 1.79153 0.06405 -0.04226 0.03099 40.62962 -285.24058 684.20919 0.00546 0.00000 0.00000 0.00000 - C 0.93878 2.58647 2.74291 0.01384 0.06684 -0.05070 909.39341 -1150.34629 -622.36103 -0.00756 0.00000 0.00000 0.00000 - C 1.78046 -0.04805 1.85935 0.03727 -0.00285 -0.02344 -1445.66124 -52.69735 -103.64800 0.00221 0.00000 0.00000 0.00000 - C 2.76923 0.90423 2.72889 -0.04360 -0.01481 -0.01934 272.59200 -990.63611 1450.14715 -0.01424 0.00000 0.00000 0.00000 - C 1.91463 1.81393 3.62165 -0.05370 -0.02958 0.01237 -813.76863 717.35149 650.90934 0.00295 0.00000 0.00000 0.00000 - C 2.73337 2.63273 4.54280 -0.01554 0.06837 -0.03311 -404.79493 -888.28202 -483.87122 0.00669 0.00000 0.00000 0.00000 - C 1.69854 1.73957 -0.12184 0.01822 0.01179 0.04790 423.25900 -225.22168 -448.22962 -0.01431 0.00000 0.00000 0.00000 - C 2.54828 2.71961 0.79151 0.00625 0.00346 0.01299 -1277.71689 1159.39343 -2383.15727 -0.00797 0.00000 0.00000 0.00000 - C 1.75168 3.66172 1.75656 -0.00878 -0.05902 0.04119 -66.43953 87.25957 1201.93801 -0.00292 0.00000 0.00000 0.00000 - C 2.69454 4.47791 2.68949 -0.04431 -0.00283 -0.06153 -950.56362 1197.79140 966.56800 0.02228 0.00000 0.00000 0.00000 - C 3.42283 1.81844 1.67730 0.02896 0.00003 0.03662 149.74381 1356.27158 373.80158 0.00635 0.00000 0.00000 0.00000 - C 4.34793 2.63851 2.55267 -0.00916 0.02945 0.05208 -442.07710 -1331.34964 -137.77890 -0.00296 0.00000 0.00000 0.00000 - C 3.52825 0.04619 -0.01564 0.04237 -0.03190 0.03800 1232.01181 281.78308 -2286.00324 -0.00918 0.00000 0.00000 0.00000 - C 4.41584 1.00620 0.92484 0.02268 -0.04031 -0.06222 1208.28880 770.94034 239.06239 0.00311 0.00000 0.00000 0.00000 -16 -time= 991.000 (fs) Energy= -92.28758 (Hartree) Temperature= 1172.584 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07106 3.50241 3.61734 -0.02030 -0.01145 -0.04388 62.63036 -722.24267 218.27382 0.01545 0.00000 0.00000 0.00000 - C 0.97708 4.33782 4.44873 -0.04402 0.05661 0.01227 862.21733 258.48722 589.44873 -0.00598 0.00000 0.00000 0.00000 - C 0.01980 1.75307 1.79965 0.05493 -0.03575 0.01807 305.32811 -460.15935 812.36399 0.00393 0.00000 0.00000 0.00000 - C 0.94845 2.57773 2.73459 0.00442 0.07258 -0.04036 966.49386 -874.22071 -831.95508 -0.00812 0.00000 0.00000 0.00000 - C 1.76754 -0.04869 1.85734 0.05054 -0.01105 -0.01917 -1291.70610 -64.67834 -200.52850 0.00269 0.00000 0.00000 0.00000 - C 2.77016 0.89371 2.74259 -0.04595 -0.00114 -0.02844 92.20369 -1052.08139 1370.22660 -0.01372 0.00000 0.00000 0.00000 - C 1.90427 1.81987 3.62867 -0.03943 -0.04359 0.00818 -1035.93982 594.85982 702.09965 0.00639 0.00000 0.00000 0.00000 - C 2.72867 2.62668 4.53659 -0.00752 0.07864 -0.02606 -469.17854 -605.82066 -620.73924 0.00829 0.00000 0.00000 0.00000 - C 1.70353 1.73780 -0.12434 0.00749 0.01680 0.05428 498.46759 -176.68463 -250.15986 -0.01371 0.00000 0.00000 0.00000 - C 2.53576 2.73135 0.76822 0.01935 -0.00283 0.03720 -1252.00006 1173.48235 -2329.40859 -0.01311 0.00000 0.00000 0.00000 - C 1.75065 3.66015 1.77028 -0.00946 -0.05286 0.02470 -102.86554 -156.95745 1372.29876 -0.00348 0.00000 0.00000 0.00000 - C 2.68320 4.48977 2.69661 -0.02454 -0.01873 -0.06705 -1133.88937 1185.87095 712.21028 0.02419 0.00000 0.00000 0.00000 - C 3.42552 1.83200 1.68255 0.01870 -0.01954 0.02555 269.34430 1356.17559 525.26283 0.00821 0.00000 0.00000 0.00000 - C 4.34313 2.62641 2.55345 -0.00388 0.04408 0.04587 -480.06884 -1209.79679 77.57950 -0.00048 0.00000 0.00000 0.00000 - C 3.54232 0.04769 -0.03693 0.03020 -0.03283 0.05407 1407.05881 149.68973 -2128.82774 -0.01284 0.00000 0.00000 0.00000 - C 4.42886 1.01224 0.92465 0.00955 -0.03797 -0.05526 1301.90423 604.07632 -18.14514 0.00229 0.00000 0.00000 0.00000 -16 -time= 992.000 (fs) Energy= -92.28158 (Hartree) Temperature= 1112.486 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07084 3.49471 3.61771 -0.01487 -0.00246 -0.04866 -21.30531 -769.84778 36.87239 0.01546 0.00000 0.00000 0.00000 - C 0.98388 4.34274 4.45513 -0.05329 0.04819 0.00902 680.17409 492.30358 640.18679 -0.00753 0.00000 0.00000 0.00000 - C 0.02513 1.74699 1.80852 0.04294 -0.02563 0.00265 532.43154 -608.21678 887.07555 0.00209 0.00000 0.00000 0.00000 - C 0.95829 2.57199 2.72460 -0.00459 0.07421 -0.02786 984.74256 -574.39322 -998.83310 -0.00826 0.00000 0.00000 0.00000 - C 1.75671 -0.04980 1.85455 0.06127 -0.01711 -0.01485 -1082.75180 -110.62567 -279.77152 0.00313 0.00000 0.00000 0.00000 - C 2.76918 0.88314 2.75512 -0.04684 0.01073 -0.03646 -97.79904 -1057.03715 1252.66399 -0.01196 0.00000 0.00000 0.00000 - C 1.89228 1.82402 3.63603 -0.02390 -0.05383 0.00167 -1199.00520 414.38326 735.91992 0.00945 0.00000 0.00000 0.00000 - C 2.72367 2.62387 4.52930 0.00183 0.08320 -0.01715 -500.28156 -280.92250 -728.49952 0.00936 0.00000 0.00000 0.00000 - C 1.70882 1.73673 -0.12460 -0.00475 0.02211 0.05891 529.43386 -107.47550 -25.71281 -0.01258 0.00000 0.00000 0.00000 - C 2.52404 2.74296 0.74646 0.03112 -0.00963 0.05952 -1172.03634 1161.52157 -2175.58499 -0.01761 0.00000 0.00000 0.00000 - C 1.74923 3.65639 1.78503 -0.01002 -0.04407 0.00602 -141.99672 -375.77287 1474.43341 -0.00345 0.00000 0.00000 0.00000 - C 2.67084 4.50085 2.70096 -0.00218 -0.03603 -0.06812 -1235.35387 1108.18800 434.99430 0.02568 0.00000 0.00000 0.00000 - C 3.42899 1.84475 1.68886 0.00838 -0.03814 0.01361 346.64709 1275.13229 630.92060 0.00886 0.00000 0.00000 0.00000 - C 4.33817 2.61614 2.55612 0.00393 0.05638 0.03951 -496.13298 -1027.78050 267.22868 0.00143 0.00000 0.00000 0.00000 - C 3.55764 0.04783 -0.05598 0.01572 -0.03079 0.06648 1531.88418 13.72166 -1905.26200 -0.01608 0.00000 0.00000 0.00000 - C 4.44228 1.01670 0.92219 -0.00493 -0.03627 -0.04448 1341.34952 446.82162 -246.63167 0.00202 0.00000 0.00000 0.00000 -16 -time= 993.000 (fs) Energy= -92.27315 (Hartree) Temperature= 1016.106 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.07002 3.48691 3.61606 -0.00950 0.00803 -0.05175 -82.74816 -780.22413 -164.27316 0.01452 0.00000 0.00000 0.00000 - C 0.98848 4.34966 4.46191 -0.05967 0.03785 0.00622 459.88008 691.34139 677.54737 -0.00881 0.00000 0.00000 0.00000 - C 0.03223 1.73984 1.81750 0.02942 -0.01301 -0.01371 710.01768 -714.40935 898.08566 0.00023 0.00000 0.00000 0.00000 - C 0.96795 2.56931 2.71346 -0.01316 0.07141 -0.01361 965.80667 -267.78456 -1113.98524 -0.00815 0.00000 0.00000 0.00000 - C 1.74842 -0.05161 1.85114 0.06908 -0.02030 -0.01081 -829.36248 -181.58780 -341.10631 0.00353 0.00000 0.00000 0.00000 - C 2.76626 0.87301 2.76614 -0.04616 0.02022 -0.04341 -291.39585 -1012.88154 1101.98874 -0.00938 0.00000 0.00000 0.00000 - C 1.87930 1.82593 3.64346 -0.00751 -0.05904 -0.00691 -1297.77725 191.59636 742.85997 0.01197 0.00000 0.00000 0.00000 - C 2.71874 2.62449 4.52131 0.01131 0.08231 -0.00776 -492.67862 62.84235 -799.34852 0.00980 0.00000 0.00000 0.00000 - C 1.71392 1.73656 -0.12242 -0.01714 0.02701 0.06118 509.86483 -16.28909 217.89637 -0.01159 0.00000 0.00000 0.00000 - C 2.51361 2.75418 0.72717 0.04100 -0.01650 0.07880 -1043.33139 1121.49494 -1929.46439 -0.02114 0.00000 0.00000 0.00000 - C 1.74740 3.65081 1.80002 -0.00993 -0.03306 -0.01374 -183.38356 -558.22664 1499.37187 -0.00288 0.00000 0.00000 0.00000 - C 2.65840 4.51044 2.70250 0.02038 -0.05284 -0.06512 -1244.31262 958.99086 153.40323 0.02702 0.00000 0.00000 0.00000 - C 3.43280 1.85592 1.69573 -0.00156 -0.05425 0.00208 381.34050 1117.21332 687.25393 0.00866 0.00000 0.00000 0.00000 - C 4.33337 2.60819 2.56043 0.01354 0.06508 0.03314 -479.84691 -794.90914 430.62972 0.00267 0.00000 0.00000 0.00000 - C 3.57361 0.04669 -0.07229 -0.00008 -0.02616 0.07564 1596.92430 -113.82176 -1630.36178 -0.01864 0.00000 0.00000 0.00000 - C 4.45549 1.01967 0.91788 -0.02042 -0.03576 -0.03076 1321.00278 296.65481 -430.49745 0.00218 0.00000 0.00000 0.00000 -16 -time= 994.000 (fs) Energy= -92.26345 (Hartree) Temperature= 894.425 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06880 3.47944 3.61228 -0.00459 0.01931 -0.05285 -121.92849 -747.28121 -378.11592 0.01285 0.00000 0.00000 0.00000 - C 0.99061 4.35813 4.46894 -0.06282 0.02606 0.00394 213.29209 847.56464 703.38121 -0.00968 0.00000 0.00000 0.00000 - C 0.04055 1.73216 1.82592 0.01562 0.00080 -0.02943 831.74922 -768.44053 841.52315 -0.00129 0.00000 0.00000 0.00000 - C 0.97707 2.56958 2.70176 -0.02119 0.06422 0.00183 911.48089 27.20353 -1170.11918 -0.00801 0.00000 0.00000 0.00000 - C 1.74298 -0.05427 1.84728 0.07363 -0.02022 -0.00722 -543.63131 -265.76237 -385.66046 0.00399 0.00000 0.00000 0.00000 - C 2.76144 0.86372 2.77536 -0.04393 0.02698 -0.04930 -482.16364 -929.55521 922.64095 -0.00677 0.00000 0.00000 0.00000 - C 1.86602 1.82541 3.65060 0.00936 -0.05868 -0.01698 -1328.74525 -52.75956 714.43022 0.01385 0.00000 0.00000 0.00000 - C 2.71429 2.62852 4.51300 0.01989 0.07649 0.00081 -445.82926 402.90649 -831.29897 0.00933 0.00000 0.00000 0.00000 - C 1.71831 1.73751 -0.11771 -0.02808 0.03051 0.06057 439.11827 95.14680 470.99469 -0.01095 0.00000 0.00000 0.00000 - C 2.50487 2.76471 0.71113 0.04885 -0.02347 0.09457 -873.73144 1053.00160 -1603.53957 -0.02324 0.00000 0.00000 0.00000 - C 1.74516 3.64386 1.81445 -0.00877 -0.02056 -0.03341 -224.33319 -695.18731 1442.71232 -0.00173 0.00000 0.00000 0.00000 - C 2.64680 4.51784 2.70134 0.04079 -0.06713 -0.05861 -1159.94112 740.26051 -115.70279 0.02780 0.00000 0.00000 0.00000 - C 3.43655 1.86485 1.70269 -0.01051 -0.06664 -0.00800 375.01315 892.64529 695.99611 0.00802 0.00000 0.00000 0.00000 - C 4.32913 2.60293 2.56611 0.02392 0.06933 0.02665 -423.75009 -526.07877 567.79361 0.00326 0.00000 0.00000 0.00000 - C 3.58958 0.04447 -0.08546 -0.01602 -0.01945 0.08204 1596.70589 -222.22521 -1317.49774 -0.01990 0.00000 0.00000 0.00000 - C 4.46785 1.02116 0.91231 -0.03628 -0.03673 -0.01519 1236.69425 148.56131 -557.53763 0.00248 0.00000 0.00000 0.00000 -16 -time= 995.000 (fs) Energy= -92.25408 (Hartree) Temperature= 766.104 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06739 3.47276 3.60632 -0.00053 0.03066 -0.05162 -140.86023 -667.65868 -596.45974 0.01078 0.00000 0.00000 0.00000 - C 0.99015 4.36768 4.47614 -0.06261 0.01330 0.00190 -46.41315 955.09098 719.80966 -0.01003 0.00000 0.00000 0.00000 - C 0.04951 1.72450 1.83312 0.00243 0.01472 -0.04305 896.35139 -765.33485 719.99032 -0.00226 0.00000 0.00000 0.00000 - C 0.98531 2.57250 2.69013 -0.02865 0.05311 0.01752 823.88391 292.49954 -1162.39792 -0.00792 0.00000 0.00000 0.00000 - C 1.74059 -0.05777 1.84313 0.07466 -0.01686 -0.00418 -239.17416 -349.59480 -415.36001 0.00435 0.00000 0.00000 0.00000 - C 2.75480 0.85554 2.78255 -0.04033 0.03093 -0.05420 -663.76597 -818.23163 718.94134 -0.00433 0.00000 0.00000 0.00000 - C 1.85312 1.82245 3.65705 0.02600 -0.05272 -0.02771 -1290.02244 -295.59172 644.36017 0.01505 0.00000 0.00000 0.00000 - C 2.71065 2.63571 4.50472 0.02688 0.06651 0.00765 -363.56802 718.94519 -827.79199 0.00812 0.00000 0.00000 0.00000 - C 1.72154 1.73972 -0.11049 -0.03615 0.03179 0.05667 323.04303 221.09809 721.58762 -0.01067 0.00000 0.00000 0.00000 - C 2.49815 2.77426 0.69901 0.05476 -0.03039 0.10647 -671.70990 955.75029 -1212.37385 -0.02400 0.00000 0.00000 0.00000 - C 1.74255 3.63606 1.82750 -0.00621 -0.00720 -0.05207 -260.57221 -780.39094 1304.72425 -0.00005 0.00000 0.00000 0.00000 - C 2.63689 4.52246 2.69776 0.05703 -0.07700 -0.04897 -991.25378 462.51345 -357.86776 0.02774 0.00000 0.00000 0.00000 - C 3.43986 1.87102 1.70932 -0.01792 -0.07445 -0.01586 331.59628 616.90726 663.05166 0.00663 0.00000 0.00000 0.00000 - C 4.32589 2.60053 2.57289 0.03405 0.06869 0.01978 -324.80031 -239.63685 678.14555 0.00348 0.00000 0.00000 0.00000 - C 3.60488 0.04144 -0.09524 -0.03145 -0.01127 0.08611 1530.51935 -302.84383 -978.16517 -0.01976 0.00000 0.00000 0.00000 - C 4.47872 1.02112 0.90611 -0.05173 -0.03899 0.00102 1086.74620 -3.52151 -620.19411 0.00287 0.00000 0.00000 0.00000 -16 -time= 996.000 (fs) Energy= -92.24674 (Hartree) Temperature= 653.454 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06596 3.46735 3.59822 0.00231 0.04132 -0.04797 -143.09444 -541.12356 -809.74248 0.00872 0.00000 0.00000 0.00000 - C 0.98710 4.37778 4.48342 -0.05914 0.00018 -0.00033 -305.33877 1009.87670 727.82123 -0.00978 0.00000 0.00000 0.00000 - C 0.05857 1.71746 1.83854 -0.00956 0.02786 -0.05348 906.33461 -704.67770 542.15492 -0.00269 0.00000 0.00000 0.00000 - C 0.99236 2.57762 2.67924 -0.03553 0.03890 0.03233 705.39238 511.86484 -1089.84065 -0.00774 0.00000 0.00000 0.00000 - C 1.74128 -0.06196 1.83880 0.07207 -0.01042 -0.00143 69.45505 -419.51145 -432.48681 0.00444 0.00000 0.00000 0.00000 - C 2.74650 0.84863 2.78750 -0.03558 0.03234 -0.05825 -830.56943 -690.55310 494.97490 -0.00196 0.00000 0.00000 0.00000 - C 1.84129 1.81731 3.66235 0.04154 -0.04208 -0.03802 -1182.56853 -513.77302 529.92186 0.01561 0.00000 0.00000 0.00000 - C 2.70813 2.64565 4.49676 0.03202 0.05317 0.01235 -252.50464 993.72103 -796.03853 0.00648 0.00000 0.00000 0.00000 - C 1.72328 1.74325 -0.10093 -0.04043 0.03044 0.04945 173.51014 352.29931 956.00939 -0.01082 0.00000 0.00000 0.00000 - C 2.49370 2.78256 0.69129 0.05904 -0.03710 0.11436 -445.36439 829.88670 -772.02074 -0.02377 0.00000 0.00000 0.00000 - C 1.73969 3.62795 1.83839 -0.00212 0.00608 -0.06872 -286.30174 -810.39725 1089.59396 0.00178 0.00000 0.00000 0.00000 - C 2.62933 4.52390 2.69216 0.06787 -0.08130 -0.03675 -755.53071 143.94642 -560.20727 0.02699 0.00000 0.00000 0.00000 - C 3.44244 1.87411 1.71530 -0.02335 -0.07736 -0.02097 257.43439 308.88831 597.61441 0.00426 0.00000 0.00000 0.00000 - C 4.32404 2.60097 2.58049 0.04276 0.06311 0.01252 -184.07885 44.14753 760.06741 0.00364 0.00000 0.00000 0.00000 - C 3.61889 0.03794 -0.10146 -0.04560 -0.00236 0.08791 1400.42472 -349.66546 -621.98953 -0.01857 0.00000 0.00000 0.00000 - C 4.48745 1.01947 0.89995 -0.06582 -0.04212 0.01661 872.80020 -164.92930 -615.83208 0.00340 0.00000 0.00000 0.00000 -16 -time= 997.000 (fs) Energy= -92.24289 (Hartree) Temperature= 577.764 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06462 3.46364 3.58814 0.00357 0.05065 -0.04175 -133.67626 -370.45777 -1007.95500 0.00697 0.00000 0.00000 0.00000 - C 0.98160 4.38788 4.49068 -0.05266 -0.01263 -0.00330 -549.97790 1010.45087 726.56821 -0.00890 0.00000 0.00000 0.00000 - C 0.06724 1.71156 1.84175 -0.02010 0.03945 -0.05999 866.68267 -589.65170 321.13974 -0.00270 0.00000 0.00000 0.00000 - C 0.99794 2.58435 2.66968 -0.04167 0.02284 0.04516 558.36389 672.53952 -956.06498 -0.00745 0.00000 0.00000 0.00000 - C 1.74496 -0.06659 1.83442 0.06591 -0.00150 0.00127 367.32395 -462.76772 -438.30133 0.00410 0.00000 0.00000 0.00000 - C 2.73672 0.84306 2.79005 -0.02991 0.03160 -0.06147 -977.79398 -556.99453 254.23445 0.00039 0.00000 0.00000 0.00000 - C 1.83118 1.81043 3.66607 0.05472 -0.02842 -0.04668 -1010.93149 -687.93764 372.81172 0.01551 0.00000 0.00000 0.00000 - C 2.70692 2.65778 4.48931 0.03550 0.03736 0.01475 -120.25903 1213.37704 -744.87925 0.00469 0.00000 0.00000 0.00000 - C 1.72334 1.74803 -0.08933 -0.04076 0.02665 0.03946 6.21086 477.96590 1160.56029 -0.01128 0.00000 0.00000 0.00000 - C 2.49169 2.78933 0.68830 0.06202 -0.04339 0.11816 -201.39060 676.34337 -299.11078 -0.02278 0.00000 0.00000 0.00000 - C 1.73674 3.62010 1.84645 0.00318 0.01823 -0.08257 -295.19295 -785.42730 805.56453 0.00351 0.00000 0.00000 0.00000 - C 2.62458 4.52198 2.68504 0.07306 -0.07975 -0.02261 -475.05010 -192.37697 -712.05607 0.02571 0.00000 0.00000 0.00000 - C 3.44405 1.87399 1.72041 -0.02652 -0.07547 -0.02319 160.76914 -11.11549 511.03689 0.00099 0.00000 0.00000 0.00000 - C 4.32397 2.60402 2.58861 0.04936 0.05323 0.00503 -7.41199 304.88977 811.94909 0.00406 0.00000 0.00000 0.00000 - C 3.63100 0.03435 -0.10405 -0.05790 0.00671 0.08726 1211.78760 -359.58239 -258.42805 -0.01681 0.00000 0.00000 0.00000 - C 4.49345 1.01608 0.89448 -0.07731 -0.04525 0.03025 600.54619 -339.25496 -547.06944 0.00400 0.00000 0.00000 0.00000 -16 -time= 998.000 (fs) Energy= -92.24354 (Hartree) Temperature= 555.556 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06343 3.46203 3.57634 0.00295 0.05800 -0.03298 -119.06460 -161.12219 -1180.49475 0.00579 0.00000 0.00000 0.00000 - C 0.97392 4.39747 4.49781 -0.04352 -0.02437 -0.00760 -767.83470 958.14260 712.98574 -0.00743 0.00000 0.00000 0.00000 - C 0.07507 1.70729 1.84248 -0.02916 0.04911 -0.06217 783.45388 -426.61223 73.14917 -0.00239 0.00000 0.00000 0.00000 - C 1.00180 2.59202 2.66198 -0.04670 0.00652 0.05479 385.93890 766.89832 -769.30355 -0.00716 0.00000 0.00000 0.00000 - C 1.75135 -0.07128 1.83009 0.05635 0.00910 0.00415 639.71750 -469.05583 -432.98570 0.00329 0.00000 0.00000 0.00000 - C 2.72570 0.83880 2.79005 -0.02333 0.02939 -0.06390 -1101.58674 -426.41598 0.13078 0.00276 0.00000 0.00000 0.00000 - C 1.82333 1.80238 3.66787 0.06403 -0.01364 -0.05264 -784.80302 -805.51866 179.86643 0.01477 0.00000 0.00000 0.00000 - C 2.70719 2.67146 4.48247 0.03775 0.01991 0.01512 26.39740 1367.77016 -683.85670 0.00282 0.00000 0.00000 0.00000 - C 1.72171 1.75391 -0.07609 -0.03754 0.02103 0.02770 -162.42809 588.05215 1323.76484 -0.01176 0.00000 0.00000 0.00000 - C 2.49224 2.79430 0.69019 0.06396 -0.04910 0.11804 54.91297 496.87592 189.49622 -0.02138 0.00000 0.00000 0.00000 - C 1.73391 3.61300 1.85109 0.00921 0.02821 -0.09268 -282.17649 -710.13013 464.25468 0.00492 0.00000 0.00000 0.00000 - C 2.62285 4.51676 2.67698 0.07317 -0.07276 -0.00769 -173.10436 -522.18624 -805.49191 0.02391 0.00000 0.00000 0.00000 - C 3.44456 1.87076 1.72456 -0.02738 -0.06930 -0.02283 51.00264 -323.22056 415.20724 -0.00293 0.00000 0.00000 0.00000 - C 4.32594 2.60927 2.59694 0.05318 0.04016 -0.00215 196.54292 524.86556 832.81466 0.00496 0.00000 0.00000 0.00000 - C 3.64073 0.03103 -0.10302 -0.06777 0.01514 0.08378 972.26932 -331.90601 102.42367 -0.01474 0.00000 0.00000 0.00000 - C 4.49626 1.01082 0.89026 -0.08488 -0.04725 0.04072 280.76246 -526.43689 -421.96081 0.00457 0.00000 0.00000 0.00000 -16 -time= 999.000 (fs) Energy= -92.24908 (Hartree) Temperature= 596.197 (Given Temp.= 600.000) Cell_Vectors= -3.56000 0.00000 3.56000 0.00000 3.56000 3.56000 -3.56000 3.56000 0.00000 - C 0.06236 3.46282 3.56317 0.00041 0.06275 -0.02174 -106.96734 78.61925 -1316.77853 0.00533 0.00000 0.00000 0.00000 - C 0.96444 4.40604 4.50463 -0.03243 -0.03431 -0.01356 -947.86222 857.34964 681.65738 -0.00545 0.00000 0.00000 0.00000 - C 0.08170 1.70506 1.84065 -0.03682 0.05635 -0.05993 662.80637 -223.59744 -183.79956 -0.00184 0.00000 0.00000 0.00000 - C 1.00373 2.59996 2.65656 -0.04989 -0.00827 0.06027 192.76037 793.82914 -542.70335 -0.00694 0.00000 0.00000 0.00000 - C 1.76008 -0.07560 1.82593 0.04391 0.02034 0.00724 872.61123 -431.49037 -415.75113 0.00227 0.00000 0.00000 0.00000 - C 2.71372 0.83575 2.78741 -0.01590 0.02625 -0.06552 -1198.12255 -304.93202 -263.99052 0.00500 0.00000 0.00000 0.00000 - C 1.81813 1.79376 3.66750 0.06825 0.00036 -0.05489 -520.13326 -861.93585 -37.67460 0.01335 0.00000 0.00000 0.00000 - C 2.70901 2.68596 4.47626 0.03918 0.00162 0.01395 182.38686 1450.06440 -621.24446 0.00084 0.00000 0.00000 0.00000 - C 1.71854 1.76066 -0.06171 -0.03155 0.01452 0.01546 -317.73058 674.95774 1438.38785 -0.01183 0.00000 0.00000 0.00000 - C 2.49543 2.79723 0.69697 0.06490 -0.05415 0.11403 319.28047 293.81318 677.63563 -0.01985 0.00000 0.00000 0.00000 - C 1.73147 3.60706 1.85190 0.01525 0.03492 -0.09815 -244.17914 -593.53385 81.14669 0.00589 0.00000 0.00000 0.00000 - C 2.62415 4.50853 2.66861 0.06923 -0.06130 0.00677 129.35790 -823.03917 -837.19576 0.02154 0.00000 0.00000 0.00000 - C 3.44393 1.86466 1.72777 -0.02610 -0.05976 -0.02039 -62.29520 -609.77381 320.91898 -0.00707 0.00000 0.00000 0.00000 - C 4.33010 2.61618 2.60518 0.05399 0.02536 -0.00830 416.35513 690.86370 824.01231 0.00625 0.00000 0.00000 0.00000 - C 3.64765 0.02834 -0.09854 -0.07481 0.02223 0.07738 691.99018 -269.34685 448.90769 -0.01242 0.00000 0.00000 0.00000 - C 4.49556 1.00360 0.88772 -0.08740 -0.04697 0.04701 -70.25823 -721.84769 -253.52861 0.00494 0.00000 0.00000 0.00000 diff --git a/tests/openmx/Graphite.dat b/tests/openmx/Graphite.dat deleted file mode 100644 index add1a45b..00000000 --- a/tests/openmx/Graphite.dat +++ /dev/null @@ -1,97 +0,0 @@ -# -# File Name -# - -System.CurrrentDirectory ./ # default=./ -System.Name Graphite -level.of.stdout 1 # default=1 (1-3) -level.of.fileout 1 # default=1 (0-2) - -# -# Definition of Atomic Species -# - -Species.Number 1 - - -Atoms.Number 32 -Atoms.SpeciesAndCoordinates.Unit Ang - - -Atoms.UnitVectors.Unit Ang - - -# -# SCF or Electronic System -# - -scf.XcType LDA # LDA|LSDA-CA|LSDA-PW|GGA-PBE -scf.SpinPolarization Off # On|Off|NC -scf.ElectronicTemperature 300.0 # default=300 (K) -scf.energycutoff 200.0 # default=150 (Ry) -scf.maxIter 60 # default=40 -scf.EigenvalueSolver band # DC|GDC|Cluster|Band -scf.Kgrid 5 5 1 # means 4x4x4 -scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk -scf.Init.Mixing.Weight 0.010 # default=0.30 -scf.Min.Mixing.Weight 0.001 # default=0.001 -scf.Max.Mixing.Weight 0.002 # default=0.40 -scf.Mixing.History 7 # default=5 -scf.Mixing.StartPulay 5 # default=6 -scf.criterion 1.0e-9 # default=1.0e-6 (Hartree) - -# -# MD or Geometry Optimization -# - -MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH -MD.maxIter 1000 # default=1 -MD.TimeStep 1.0 # default=0.5 (fs) -NH.Mass.HeatBath 30.0 # default = 20.0 - - diff --git a/tests/openmx/Graphite.md b/tests/openmx/Graphite.md deleted file mode 100644 index e76fd93d..00000000 --- a/tests/openmx/Graphite.md +++ /dev/null @@ -1,34000 +0,0 @@ -32 -time= 0.000 (fs) Energy= -186.59548 (Hartree) Temperature= 1000.000 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.00000 0.00000 0.00000 0.00122 -0.00002 -0.00000 1047.89126 -575.67383 736.90397 -0.00000 0.00000 0.00000 0.00000 - C 2.84000 0.00000 0.00000 -0.00122 -0.00002 -0.00000 689.77878 790.71348 -932.06238 0.00000 0.00000 0.00000 0.00000 - C 0.71000 1.22976 0.00000 -0.00122 0.00002 0.00000 -682.70577 791.12503 -1028.47014 0.00000 0.00000 0.00000 0.00000 - C 2.13000 1.22976 0.00000 0.00122 0.00002 0.00000 508.46613 -469.03267 1161.49741 -0.00000 0.00000 0.00000 0.00000 - C 0.00000 0.00000 10.00000 0.00122 -0.00002 -0.00000 -474.68616 -192.08355 1230.94472 -0.00000 0.00000 0.00000 0.00000 - C 2.84000 0.00000 10.00000 -0.00122 -0.00002 -0.00000 1200.92786 175.01639 475.42769 0.00000 0.00000 0.00000 0.00000 - C 0.71000 1.22976 10.00000 -0.00122 0.00002 0.00000 -916.14636 23.73549 -1344.14065 0.00000 0.00000 0.00000 0.00000 - C 2.13000 1.22976 10.00000 0.00122 0.00002 0.00000 -755.79382 -1225.41456 652.12465 0.00000 0.00000 0.00000 0.00000 - C 0.00000 2.45951 0.00000 0.00122 -0.00002 0.00000 -1035.56915 -517.35497 -1238.75613 -0.00000 0.00000 0.00000 0.00000 - C 2.84000 2.45951 0.00000 -0.00122 -0.00002 0.00000 -883.30511 825.05213 -777.24653 0.00000 0.00000 0.00000 0.00000 - C 0.71000 3.68927 0.00000 -0.00122 0.00002 -0.00000 0.22200 1162.63620 284.59465 0.00000 0.00000 0.00000 0.00000 - C 2.13000 3.68927 0.00000 0.00122 0.00002 0.00000 -1267.95622 585.44636 -34.60629 -0.00000 0.00000 0.00000 0.00000 - C 0.00000 2.45951 10.00000 0.00122 -0.00002 -0.00000 -71.33532 1114.38581 -770.97089 0.00000 0.00000 0.00000 0.00000 - C 2.84000 2.45951 10.00000 -0.00122 -0.00002 -0.00000 988.41068 -131.22765 856.63363 0.00000 0.00000 0.00000 0.00000 - C 0.71000 3.68927 10.00000 -0.00122 0.00002 -0.00000 -373.47143 1023.60427 -875.19984 -0.00000 0.00000 0.00000 0.00000 - C 2.13000 3.68927 10.00000 0.00122 0.00002 0.00000 -455.05099 604.60325 962.47592 -0.00000 0.00000 0.00000 0.00000 - C 4.26000 0.00000 0.00000 0.00122 -0.00002 -0.00000 -1070.53037 828.75091 -117.79398 0.00000 0.00000 0.00000 0.00000 - C 7.10000 0.00000 0.00000 -0.00122 -0.00002 -0.00000 -1179.62516 -1071.54282 264.96725 -0.00000 0.00000 0.00000 0.00000 - C 4.97000 1.22976 0.00000 -0.00122 0.00002 -0.00000 897.99560 -602.13353 -1241.42346 -0.00000 0.00000 0.00000 0.00000 - C 6.39000 1.22976 0.00000 0.00122 0.00002 -0.00000 -1139.65468 -329.63142 -1168.37787 0.00000 0.00000 0.00000 0.00000 - C 4.26000 0.00000 10.00000 0.00122 -0.00002 0.00000 -626.40491 797.18085 701.87626 0.00000 0.00000 0.00000 0.00000 - C 7.10000 0.00000 10.00000 -0.00122 -0.00002 0.00000 1167.72033 -1045.57957 -40.95541 -0.00000 0.00000 0.00000 0.00000 - C 4.97000 1.22976 10.00000 -0.00122 0.00002 0.00000 -689.10632 1092.61743 -115.37810 -0.00000 0.00000 0.00000 0.00000 - C 6.39000 1.22976 10.00000 0.00122 0.00002 -0.00000 449.63877 -139.14682 -1560.06413 0.00000 0.00000 0.00000 0.00000 - C 4.26000 2.45951 0.00000 0.00122 -0.00002 0.00000 -202.79731 803.17047 855.30981 0.00000 0.00000 0.00000 0.00000 - C 7.10000 2.45951 0.00000 -0.00122 -0.00002 -0.00000 780.79379 -1047.90513 720.90892 0.00000 0.00000 0.00000 0.00000 - C 4.97000 3.68927 0.00000 -0.00122 0.00002 0.00000 693.71223 -1012.48157 822.91661 0.00000 0.00000 0.00000 0.00000 - C 6.39000 3.68927 0.00000 0.00122 0.00002 -0.00000 -1018.34530 -406.96592 919.11843 0.00000 0.00000 0.00000 0.00000 - C 4.26000 2.45951 10.00000 0.00122 -0.00002 -0.00000 1003.21909 -778.24228 -1048.88701 0.00000 0.00000 0.00000 0.00000 - C 7.10000 2.45951 10.00000 -0.00122 -0.00002 -0.00000 1205.05251 -712.45208 417.73873 -0.00000 0.00000 0.00000 0.00000 - C 4.97000 3.68927 10.00000 -0.00122 0.00002 -0.00000 1316.23049 32.02099 292.59329 0.00000 0.00000 0.00000 0.00000 - C 6.39000 3.68927 10.00000 0.00122 0.00002 0.00000 892.42487 -393.19069 938.30086 -0.00000 0.00000 0.00000 0.00000 -32 -time= 1.000 (fs) Energy= -186.58931 (Hartree) Temperature= 999.365 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.01050 -0.00576 0.00737 -0.02166 0.01322 -0.00221 1050.41383 -575.71734 736.90397 -0.00000 0.00000 0.00000 0.00000 - C 2.84687 0.00791 -0.00932 -0.01494 -0.00828 0.00418 687.25621 790.66991 -932.06238 0.00378 0.00000 0.00000 0.00000 - C 0.70315 1.23767 -0.01028 0.00945 -0.01222 0.00337 -685.22835 791.16854 -1028.47014 -0.00146 0.00000 0.00000 0.00000 - C 2.13511 1.22507 0.01161 -0.00894 0.01456 -0.00665 510.98870 -468.98909 1161.49741 -0.00046 0.00000 0.00000 0.00000 - C -0.00472 -0.00192 10.01231 0.00762 0.00687 -0.00563 -472.16359 -192.12705 1230.94472 0.00763 0.00000 0.00000 0.00000 - C 2.85198 0.00175 10.00475 -0.02027 -0.00421 0.00142 1198.40529 174.97281 475.42769 0.00902 0.00000 0.00000 0.00000 - C 0.70081 1.23000 9.98656 0.00515 0.00265 0.00479 -918.66893 23.77900 -1344.14065 -0.00506 0.00000 0.00000 0.00000 - C 2.12247 1.21751 10.00652 0.00993 0.01640 -0.00238 -753.27125 -1225.37098 652.12465 -0.00202 0.00000 0.00000 0.00000 - C -0.01033 2.45434 -0.01239 0.01420 0.01101 0.00339 -1033.04658 -517.39848 -1238.75613 -0.00058 0.00000 0.00000 0.00000 - C 2.83114 2.46776 -0.00777 0.00474 -0.00466 0.00437 -885.82768 825.00855 -777.24653 -0.00253 0.00000 0.00000 0.00000 - C 0.70998 3.70090 0.00285 -0.00630 -0.01736 -0.00075 -2.30057 1162.67971 284.59465 0.00349 0.00000 0.00000 0.00000 - C 2.11735 3.69512 -0.00035 0.01503 0.00138 -0.00153 -1265.43365 585.48994 -34.60629 -0.00095 0.00000 0.00000 0.00000 - C -0.00069 2.47065 9.99229 0.00882 -0.01035 -0.00017 -68.81275 1114.34230 -770.97089 0.00138 0.00000 0.00000 0.00000 - C 2.84986 2.45820 10.00857 -0.01709 -0.00162 -0.00190 985.88811 -131.27122 856.63363 -0.00734 0.00000 0.00000 0.00000 - C 0.70624 3.69951 9.99125 0.00541 -0.00689 0.00457 -375.99400 1023.64777 -875.19984 0.00046 0.00000 0.00000 0.00000 - C 2.12547 3.69532 10.00962 0.01263 -0.00826 -0.00249 -452.52842 604.64682 962.47592 -0.00485 0.00000 0.00000 0.00000 - C 4.24932 0.00829 -0.00118 0.02292 -0.01358 -0.00145 -1068.00779 828.70740 -117.79398 -0.00321 0.00000 0.00000 0.00000 - C 7.08818 -0.01072 0.00265 0.01107 0.00681 -0.00063 -1182.14773 -1071.58639 264.96725 -0.00635 0.00000 0.00000 0.00000 - C 4.97895 1.22374 -0.01241 -0.02440 0.01155 0.00306 895.47303 -602.09002 -1241.42346 0.00240 0.00000 0.00000 0.00000 - C 6.37863 1.22646 -0.01168 0.02066 -0.00553 0.00277 -1137.13211 -329.58785 -1168.37787 0.00383 0.00000 0.00000 0.00000 - C 4.25376 0.00797 10.00702 0.01987 -0.00862 -0.00075 -623.88234 797.13735 701.87626 -0.00203 0.00000 0.00000 0.00000 - C 7.11165 -0.01046 9.99959 -0.01734 0.01045 0.00088 1165.19775 -1045.62315 -40.95541 0.00264 0.00000 0.00000 0.00000 - C 4.96308 1.24069 9.99885 0.01562 -0.01712 -0.00209 -691.62889 1092.66093 -115.37809 0.00449 0.00000 0.00000 0.00000 - C 6.39452 1.22837 9.98440 0.00033 -0.00500 0.00435 452.16134 -139.10324 -1560.06413 -0.01040 0.00000 0.00000 0.00000 - C 4.25800 2.46754 0.00855 0.00119 -0.01250 -0.00395 -200.27474 803.12697 855.30981 -0.00267 0.00000 0.00000 0.00000 - C 7.10778 2.44903 0.00721 -0.02017 0.00651 -0.00342 778.27121 -1047.94871 720.90892 -0.00195 0.00000 0.00000 0.00000 - C 4.97691 3.67915 0.00823 -0.02016 0.01641 -0.00049 691.18966 -1012.43807 822.91661 0.00289 0.00000 0.00000 0.00000 - C 6.37984 3.68520 0.00919 0.01726 -0.00729 -0.00008 -1015.82273 -406.92234 919.11843 0.00379 0.00000 0.00000 0.00000 - C 4.27006 2.45173 9.98951 -0.00656 0.01986 0.00411 1005.74166 -778.28579 -1048.88701 0.00808 0.00000 0.00000 0.00000 - C 7.11203 2.45239 10.00418 -0.01315 0.00449 -0.00268 1202.52994 -712.49566 417.73873 0.00469 0.00000 0.00000 0.00000 - C 4.98314 3.68959 10.00293 -0.01087 0.00352 -0.00048 1313.70792 32.06449 292.59329 -0.00852 0.00000 0.00000 0.00000 - C 6.39895 3.68534 10.00938 -0.00004 -0.00212 -0.00148 894.94744 -393.14711 938.30086 0.00180 0.00000 0.00000 0.00000 -32 -time= 2.000 (fs) Energy= -186.57266 (Hartree) Temperature= 922.279 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.02011 -0.01097 0.01465 -0.04235 0.02689 -0.00448 961.03542 -521.19070 727.91545 0.00011 0.00000 0.00000 0.00000 - C 2.85313 0.01547 -0.01847 -0.02828 -0.01590 0.00812 625.59757 756.55525 -914.97998 0.00726 0.00000 0.00000 0.00000 - C 0.69668 1.24508 -0.02043 0.01938 -0.02405 0.00683 -646.29604 740.78177 -1014.74655 -0.00315 0.00000 0.00000 0.00000 - C 2.13985 1.22098 0.02296 -0.01850 0.02844 -0.01329 474.13935 -408.87436 1134.19984 -0.00123 0.00000 0.00000 0.00000 - C -0.00913 -0.00356 10.02439 0.01420 0.01373 -0.01099 -440.73452 -163.77660 1207.90802 0.01471 0.00000 0.00000 0.00000 - C 2.86313 0.00333 10.00957 -0.03872 -0.00799 0.00274 1114.84094 157.60024 481.39354 0.01761 0.00000 0.00000 0.00000 - C 0.69184 1.23035 9.97331 0.01182 0.00494 0.00951 -897.54645 34.75291 -1324.61208 -0.01023 0.00000 0.00000 0.00000 - C 2.11534 1.20593 10.01295 0.01736 0.03080 -0.00472 -712.36883 -1157.77922 642.40220 -0.00387 0.00000 0.00000 0.00000 - C -0.02008 2.44962 -0.02464 0.02646 0.02063 0.00664 -974.54029 -471.99543 -1224.98721 -0.00087 0.00000 0.00000 0.00000 - C 2.82248 2.47582 -0.01537 0.01037 -0.00907 0.00873 -866.39411 805.86891 -759.34879 -0.00520 0.00000 0.00000 0.00000 - C 0.70969 3.71181 0.00566 -0.01037 -0.03383 -0.00168 -28.35084 1091.08884 281.55262 0.00736 0.00000 0.00000 0.00000 - C 2.10531 3.70104 -0.00076 0.02855 0.00206 -0.00309 -1203.52965 591.30224 -40.96433 -0.00194 0.00000 0.00000 0.00000 - C -0.00101 2.48137 9.98457 0.01607 -0.01995 -0.00043 -32.36047 1071.76678 -771.80773 0.00305 0.00000 0.00000 0.00000 - C 2.85901 2.45682 10.01706 -0.03082 -0.00250 -0.00380 915.39341 -137.99300 848.93939 -0.01412 0.00000 0.00000 0.00000 - C 0.70270 3.70946 9.98268 0.01214 -0.01376 0.00895 -353.67645 995.36236 -856.47764 0.00067 0.00000 0.00000 0.00000 - C 2.12147 3.70102 10.01915 0.02261 -0.01561 -0.00493 -400.38792 570.58082 952.33993 -0.00946 0.00000 0.00000 0.00000 - C 4.23959 0.01601 -0.00242 0.04288 -0.02470 -0.00265 -973.45354 772.68765 -123.80456 -0.00594 0.00000 0.00000 0.00000 - C 7.07681 -0.02115 0.00527 0.02151 0.01327 -0.00129 -1136.57322 -1043.65320 262.39278 -0.01233 0.00000 0.00000 0.00000 - C 4.98690 1.21819 -0.02470 -0.04635 0.02139 0.00629 794.73477 -554.45861 -1229.01493 0.00461 0.00000 0.00000 0.00000 - C 6.36811 1.22294 -0.02325 0.03956 -0.01040 0.00569 -1051.93393 -352.52431 -1157.13537 0.00710 0.00000 0.00000 0.00000 - C 4.24834 0.01559 10.01401 0.03762 -0.01590 -0.00156 -541.82252 761.61982 698.89830 -0.00401 0.00000 0.00000 0.00000 - C 7.12259 -0.02048 9.99922 -0.03285 0.01986 0.00153 1093.71343 -1002.63199 -37.33392 0.00549 0.00000 0.00000 0.00000 - C 4.95681 1.25091 9.99761 0.03212 -0.03497 -0.00402 -627.17441 1022.07290 -124.04964 0.00900 0.00000 0.00000 0.00000 - C 6.39906 1.22677 9.96898 -0.00045 -0.00915 0.00881 453.59671 -159.79846 -1542.36106 -0.02032 0.00000 0.00000 0.00000 - C 4.25604 2.47506 0.01694 0.00022 -0.02358 -0.00802 -195.38565 751.60333 839.15183 -0.00541 0.00000 0.00000 0.00000 - C 7.11473 2.43882 0.01428 -0.03834 0.01203 -0.00651 695.01874 -1021.23376 706.90373 -0.00365 0.00000 0.00000 0.00000 - C 4.98299 3.66970 0.01644 -0.03734 0.03030 -0.00112 607.97351 -944.80438 821.04509 0.00604 0.00000 0.00000 0.00000 - C 6.37040 3.68083 0.01838 0.03255 -0.01343 -0.00018 -944.65445 -437.13442 918.94125 0.00726 0.00000 0.00000 0.00000 - C 4.27985 2.44476 9.97919 -0.01535 0.03994 0.00807 978.80537 -696.32173 -1032.08581 0.01547 0.00000 0.00000 0.00000 - C 7.12351 2.44544 10.00824 -0.02468 0.00850 -0.00516 1148.37189 -694.08927 406.71181 0.00905 0.00000 0.00000 0.00000 - C 4.99583 3.69006 10.00583 -0.01935 0.00614 -0.00097 1269.02483 46.62848 290.65703 -0.01638 0.00000 0.00000 0.00000 - C 6.40790 3.68132 10.01871 -0.00167 -0.00411 -0.00290 894.93738 -402.01286 932.35679 0.00335 0.00000 0.00000 0.00000 -32 -time= 3.000 (fs) Energy= -186.54962 (Hartree) Temperature= 789.342 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.02798 -0.01507 0.02175 -0.05977 0.03944 -0.00675 786.87373 -410.53593 710.16782 0.00029 0.00000 0.00000 0.00000 - C 2.85822 0.02239 -0.02729 -0.03992 -0.02223 0.01176 509.29454 691.59195 -882.40246 0.01015 0.00000 0.00000 0.00000 - C 0.69102 1.25150 -0.03031 0.02770 -0.03430 0.01031 -566.83824 642.08221 -987.59073 -0.00479 0.00000 0.00000 0.00000 - C 2.14383 1.21806 0.03376 -0.02680 0.04042 -0.01975 398.13590 -291.67651 1080.40642 -0.00219 0.00000 0.00000 0.00000 - C -0.01295 -0.00463 10.03603 0.02029 0.01997 -0.01602 -382.45088 -107.15645 1163.72953 0.02082 0.00000 0.00000 0.00000 - C 2.87269 0.00457 10.01450 -0.05466 -0.01111 0.00394 955.84664 124.72523 493.22698 0.02509 0.00000 0.00000 0.00000 - C 0.68334 1.23090 9.96045 0.01867 0.00686 0.01414 -849.60909 55.22276 -1286.71463 -0.01507 0.00000 0.00000 0.00000 - C 2.10893 1.19561 10.01918 0.02328 0.04276 -0.00695 -641.33131 -1031.62370 623.53512 -0.00549 0.00000 0.00000 0.00000 - C -0.02874 2.44574 -0.03663 0.03701 0.02835 0.00974 -866.13890 -387.17247 -1198.84120 -0.00101 0.00000 0.00000 0.00000 - C 2.81423 2.48351 -0.02261 0.01556 -0.01298 0.01296 -824.42199 769.22482 -724.08307 -0.00775 0.00000 0.00000 0.00000 - C 0.70898 3.72133 0.00841 -0.01348 -0.04817 -0.00265 -71.25869 952.30502 274.87822 0.01121 0.00000 0.00000 0.00000 - C 2.09444 3.70704 -0.00129 0.04075 0.00189 -0.00459 -1086.73627 600.44291 -53.81246 -0.00278 0.00000 0.00000 0.00000 - C -0.00067 2.49127 9.97683 0.02220 -0.02837 -0.00072 34.10335 990.39744 -774.45269 0.00487 0.00000 0.00000 0.00000 - C 2.86690 2.45533 10.02540 -0.04157 -0.00269 -0.00571 788.89681 -148.47674 834.12588 -0.02001 0.00000 0.00000 0.00000 - C 0.69966 3.71885 9.97448 0.01864 -0.02015 0.01307 -303.84809 939.49569 -820.38380 0.00063 0.00000 0.00000 0.00000 - C 2.11840 3.70609 10.02848 0.03050 -0.02185 -0.00726 -307.29384 506.61683 932.96921 -0.01340 0.00000 0.00000 0.00000 - C 4.23161 0.02273 -0.00377 0.05921 -0.03330 -0.00360 -797.13106 671.34839 -134.90542 -0.00803 0.00000 0.00000 0.00000 - C 7.06632 -0.03105 0.00785 0.03011 0.01897 -0.00196 -1048.80690 -989.87986 257.34010 -0.01742 0.00000 0.00000 0.00000 - C 4.99294 1.21353 -0.03675 -0.06476 0.02914 0.00953 603.86553 -466.59337 -1204.31779 0.00639 0.00000 0.00000 0.00000 - C 6.35922 1.21898 -0.03460 0.05566 -0.01426 0.00866 -889.42783 -395.94664 -1134.86457 0.00963 0.00000 0.00000 0.00000 - C 4.24448 0.02255 10.02094 0.05275 -0.02178 -0.00236 -386.77504 696.66977 693.19926 -0.00587 0.00000 0.00000 0.00000 - C 7.13218 -0.02970 9.99891 -0.04647 0.02783 0.00193 959.00519 -921.54210 -31.07077 0.00843 0.00000 0.00000 0.00000 - C 4.95186 1.25969 9.99620 0.04695 -0.05147 -0.00572 -494.96744 878.52056 -140.82180 0.01329 0.00000 0.00000 0.00000 - C 6.40358 1.22479 9.95390 -0.00120 -0.01225 0.01330 452.20548 -197.81438 -1507.59887 -0.02911 0.00000 0.00000 0.00000 - C 4.25410 2.48161 0.02501 -0.00169 -0.03273 -0.01205 -194.69010 654.84817 806.87175 -0.00798 0.00000 0.00000 0.00000 - C 7.12010 2.42909 0.02109 -0.05392 0.01644 -0.00931 537.15443 -972.55713 680.70798 -0.00496 0.00000 0.00000 0.00000 - C 4.98753 3.66149 0.02461 -0.05123 0.04132 -0.00187 454.14302 -820.47337 817.27686 0.00911 0.00000 0.00000 0.00000 - C 6.36229 3.67590 0.02757 0.04549 -0.01803 -0.00031 -811.00397 -493.14871 919.17321 0.01013 0.00000 0.00000 0.00000 - C 4.28901 2.43945 9.96919 -0.02433 0.05816 0.01183 916.35787 -531.85288 -999.84184 0.02152 0.00000 0.00000 0.00000 - C 7.13398 2.43885 10.01210 -0.03480 0.01188 -0.00745 1047.49899 -659.68853 385.80582 0.01275 0.00000 0.00000 0.00000 - C 5.00773 3.69078 10.00870 -0.02641 0.00788 -0.00146 1190.33926 72.09237 286.95660 -0.02303 0.00000 0.00000 0.00000 - C 6.41679 3.67712 10.02792 -0.00384 -0.00569 -0.00432 889.00889 -419.44534 921.33134 0.00459 0.00000 0.00000 0.00000 -32 -time= 4.000 (fs) Energy= -186.52576 (Hartree) Temperature= 634.673 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.03340 -0.01756 0.02859 -0.07298 0.04905 -0.00894 541.87540 -248.51005 684.43084 0.00044 0.00000 0.00000 0.00000 - C 2.86168 0.02841 -0.03566 -0.04853 -0.02674 0.01507 345.60967 601.71908 -836.55475 0.01212 0.00000 0.00000 0.00000 - C 0.68648 1.25652 -0.03979 0.03380 -0.04191 0.01369 -453.90560 502.07397 -948.06748 -0.00607 0.00000 0.00000 0.00000 - C 2.14672 1.21681 0.04378 -0.03330 0.04941 -0.02587 288.42322 -125.21513 1001.98216 -0.00316 0.00000 0.00000 0.00000 - C -0.01595 -0.00488 10.04704 0.02523 0.02508 -0.02069 -299.64605 -24.78826 1101.01437 0.02561 0.00000 0.00000 0.00000 - C 2.88002 0.00536 10.01961 -0.06613 -0.01330 0.00502 732.55166 79.12352 511.06586 0.03087 0.00000 0.00000 0.00000 - C 0.67559 1.23174 9.94812 0.02550 0.00833 0.01853 -774.97004 83.82401 -1232.29239 -0.01912 0.00000 0.00000 0.00000 - C 2.10346 1.18703 10.02515 0.02761 0.05198 -0.00904 -546.96218 -857.83036 596.66879 -0.00679 0.00000 0.00000 0.00000 - C -0.03589 2.44303 -0.04825 0.04493 0.03371 0.01266 -715.59237 -271.00147 -1162.34198 -0.00120 0.00000 0.00000 0.00000 - C 2.80661 2.49069 -0.02933 0.02011 -0.01624 0.01690 -762.56855 717.92856 -672.75131 -0.00991 0.00000 0.00000 0.00000 - C 0.70771 3.72889 0.01106 -0.01585 -0.05901 -0.00367 -127.28602 755.86412 264.74216 0.01455 0.00000 0.00000 0.00000 - C 2.08523 3.71314 -0.00202 0.05066 0.00108 -0.00596 -921.40468 610.17354 -73.02763 -0.00325 0.00000 0.00000 0.00000 - C 0.00059 2.50004 9.96903 0.02636 -0.03524 -0.00095 126.14412 876.06708 -779.93947 0.00669 0.00000 0.00000 0.00000 - C 2.87309 2.45373 10.03353 -0.04888 -0.00222 -0.00758 619.27051 -160.06627 813.06277 -0.02473 0.00000 0.00000 0.00000 - C 0.69739 3.72745 9.96679 0.02455 -0.02571 0.01688 -227.61600 859.04815 -768.90494 0.00036 0.00000 0.00000 0.00000 - C 2.11658 3.71027 10.03754 0.03591 -0.02679 -0.00952 -181.96199 417.75033 905.79562 -0.01628 0.00000 0.00000 0.00000 - C 4.22607 0.02808 -0.00527 0.07015 -0.03966 -0.00438 -554.45030 535.57571 -150.30021 -0.00933 0.00000 0.00000 0.00000 - C 7.05705 -0.04020 0.01035 0.03702 0.02373 -0.00262 -927.43898 -914.43729 250.00045 -0.02117 0.00000 0.00000 0.00000 - C 4.99632 1.21005 -0.04843 -0.07735 0.03479 0.01270 337.59567 -347.38634 -1168.72073 0.00761 0.00000 0.00000 0.00000 - C 6.35260 1.21442 -0.04563 0.06665 -0.01686 0.01158 -661.75786 -456.26804 -1102.64766 0.01130 0.00000 0.00000 0.00000 - C 4.24278 0.02864 10.02780 0.06352 -0.02641 -0.00316 -169.54574 608.68052 685.58021 -0.00749 0.00000 0.00000 0.00000 - C 7.13988 -0.03779 9.99867 -0.05697 0.03403 0.00225 769.61553 -809.21804 -23.21051 0.01130 0.00000 0.00000 0.00000 - C 4.94884 1.26637 9.99455 0.05860 -0.06412 -0.00717 -302.10081 668.14394 -164.98055 0.01710 0.00000 0.00000 0.00000 - C 6.40807 1.22230 9.93933 -0.00197 -0.01425 0.01763 448.68516 -249.15870 -1457.36124 -0.03625 0.00000 0.00000 0.00000 - C 4.25207 2.48682 0.03261 -0.00422 -0.03964 -0.01596 -202.30616 521.38331 759.48079 -0.01008 0.00000 0.00000 0.00000 - C 7.12326 2.42002 0.02753 -0.06510 0.01981 -0.01180 315.57561 -907.53732 644.24712 -0.00573 0.00000 0.00000 0.00000 - C 4.98997 3.65497 0.03273 -0.06050 0.04941 -0.00267 243.43856 -651.94010 812.08724 0.01175 0.00000 0.00000 0.00000 - C 6.35603 3.67020 0.03678 0.05442 -0.02091 -0.00049 -625.20106 -569.35578 920.75846 0.01213 0.00000 0.00000 0.00000 - C 4.29719 2.43652 9.95965 -0.03226 0.07191 0.01535 818.51864 -292.68481 -954.07991 0.02564 0.00000 0.00000 0.00000 - C 7.14305 2.43272 10.01566 -0.04257 0.01457 -0.00957 906.70250 -612.57656 356.14021 0.01555 0.00000 0.00000 0.00000 - C 5.01858 3.69183 10.01152 -0.03193 0.00880 -0.00187 1084.76408 104.94246 281.79471 -0.02795 0.00000 0.00000 0.00000 - C 6.42555 3.67268 10.03698 -0.00658 -0.00662 -0.00568 875.94408 -444.32380 906.32900 0.00551 0.00000 0.00000 0.00000 -32 -time= 5.000 (fs) Energy= -186.50655 (Hartree) Temperature= 496.438 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.03583 -0.01803 0.03511 -0.08121 0.05408 -0.01102 242.77409 -46.68392 651.81047 0.00043 0.00000 0.00000 0.00000 - C 2.86314 0.03335 -0.04346 -0.05298 -0.02906 0.01812 146.62774 494.78134 -779.71076 0.01293 0.00000 0.00000 0.00000 - C 0.68331 1.25984 -0.04877 0.03713 -0.04608 0.01680 -316.69542 331.56826 -897.70413 -0.00674 0.00000 0.00000 0.00000 - C 2.14824 1.21760 0.05279 -0.03759 0.05458 -0.03148 152.20200 78.92840 901.25154 -0.00399 0.00000 0.00000 0.00000 - C -0.01792 -0.00409 10.05726 0.02834 0.02841 -0.02492 -196.96025 79.06025 1022.46372 0.02882 0.00000 0.00000 0.00000 - C 2.88465 0.00561 10.02496 -0.07155 -0.01440 0.00595 463.10786 24.45435 535.21530 0.03448 0.00000 0.00000 0.00000 - C 0.66885 1.23293 9.93649 0.03210 0.00932 0.02262 -674.33445 118.93024 -1163.74876 -0.02199 0.00000 0.00000 0.00000 - C 2.09910 1.18056 10.03078 0.03042 0.05837 -0.01104 -436.05437 -647.91077 563.05523 -0.00771 0.00000 0.00000 0.00000 - C -0.04123 2.44170 -0.05943 0.04942 0.03645 0.01550 -533.96546 -132.98872 -1117.65885 -0.00163 0.00000 0.00000 0.00000 - C 2.79977 2.49724 -0.03541 0.02395 -0.01878 0.02045 -684.22877 655.34498 -607.23191 -0.01143 0.00000 0.00000 0.00000 - C 0.70577 3.73405 0.01357 -0.01775 -0.06523 -0.00467 -193.87018 516.10057 251.18648 0.01690 0.00000 0.00000 0.00000 - C 2.07806 3.71933 -0.00301 0.05737 -0.00030 -0.00713 -717.38386 618.71782 -98.31881 -0.00310 0.00000 0.00000 0.00000 - C 0.00295 2.50739 9.96114 0.02795 -0.04039 -0.00103 236.32967 735.70857 -789.17019 0.00831 0.00000 0.00000 0.00000 - C 2.87730 2.45203 10.04140 -0.05261 -0.00122 -0.00944 420.65344 -170.36818 786.94417 -0.02806 0.00000 0.00000 0.00000 - C 0.69612 3.73503 9.95975 0.02944 -0.03006 0.02037 -127.28794 758.12203 -704.09954 -0.00008 0.00000 0.00000 0.00000 - C 2.11624 3.71336 10.04626 0.03857 -0.03041 -0.01157 -34.21186 309.38019 872.27495 -0.01777 0.00000 0.00000 0.00000 - C 4.22340 0.03183 -0.00696 0.07436 -0.04404 -0.00497 -267.12657 374.61292 -169.56763 -0.00978 0.00000 0.00000 0.00000 - C 7.04925 -0.04842 0.01275 0.04245 0.02740 -0.00321 -780.05963 -822.10762 240.72582 -0.02319 0.00000 0.00000 0.00000 - C 4.99651 1.20800 -0.05967 -0.08239 0.03836 0.01569 18.99038 -205.39098 -1123.92160 0.00816 0.00000 0.00000 0.00000 - C 6.34870 1.20912 -0.05625 0.07070 -0.01803 0.01438 -389.68248 -529.26901 -1062.03754 0.01204 0.00000 0.00000 0.00000 - C 4.24371 0.03367 10.03456 0.06862 -0.02997 -0.00397 92.82874 503.19743 676.94845 -0.00878 0.00000 0.00000 0.00000 - C 7.14526 -0.04452 9.99853 -0.06331 0.03842 0.00245 538.44172 -673.44664 -14.10015 0.01392 0.00000 0.00000 0.00000 - C 4.94823 1.27044 9.99259 0.06582 -0.07059 -0.00843 -61.02859 406.60119 -195.89789 0.02018 0.00000 0.00000 0.00000 - C 6.41250 1.21920 9.92539 -0.00290 -0.01517 0.02171 443.51504 -309.95735 -1394.01792 -0.04131 0.00000 0.00000 0.00000 - C 4.24986 2.49042 0.03959 -0.00715 -0.04411 -0.01957 -221.16337 360.42160 698.26294 -0.01144 0.00000 0.00000 0.00000 - C 7.12374 2.41170 0.03352 -0.07035 0.02224 -0.01414 47.65471 -831.40296 599.49063 -0.00592 0.00000 0.00000 0.00000 - C 4.98991 3.65046 0.04080 -0.06410 0.05460 -0.00355 -5.88153 -451.32811 806.35035 0.01363 0.00000 0.00000 0.00000 - C 6.35200 3.66361 0.04603 0.05809 -0.02203 -0.00080 -403.58983 -659.88968 924.77753 0.01313 0.00000 0.00000 0.00000 - C 4.30410 2.43656 9.95068 -0.03790 0.07879 0.01872 690.17471 3.64614 -896.84524 0.02736 0.00000 0.00000 0.00000 - C 7.15041 2.42716 10.01885 -0.04716 0.01658 -0.01160 736.18395 -556.21300 318.71647 0.01725 0.00000 0.00000 0.00000 - C 5.02817 3.69325 10.01428 -0.03592 0.00903 -0.00220 959.53739 142.13884 275.82930 -0.03076 0.00000 0.00000 0.00000 - C 6.43409 3.66793 10.04587 -0.00993 -0.00683 -0.00708 854.50310 -474.75817 888.72757 0.00614 0.00000 0.00000 0.00000 -32 -time= 6.000 (fs) Energy= -186.49569 (Hartree) Temperature= 405.678 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.03491 -0.01625 0.04125 -0.08403 0.05334 -0.01292 -92.13963 177.65037 613.33954 0.00019 0.00000 0.00000 0.00000 - C 2.86242 0.03715 -0.05059 -0.05281 -0.02900 0.02094 -72.00431 379.61762 -713.41966 0.01244 0.00000 0.00000 0.00000 - C 0.68165 1.26127 -0.05715 0.03750 -0.04632 0.01957 -165.90125 143.77273 -838.26757 -0.00663 0.00000 0.00000 0.00000 - C 2.14822 1.22067 0.06060 -0.03950 0.05544 -0.03647 -2.36719 306.80847 780.54814 -0.00457 0.00000 0.00000 0.00000 - C -0.01873 -0.00211 10.06656 0.02924 0.02957 -0.02878 -81.34215 198.09224 930.44038 0.03031 0.00000 0.00000 0.00000 - C 2.88636 0.00526 10.03062 -0.07016 -0.01421 0.00672 170.90970 -35.12006 565.97072 0.03570 0.00000 0.00000 0.00000 - C 0.66336 1.23452 9.92565 0.03821 0.00982 0.02629 -548.57101 159.03545 -1083.14880 -0.02340 0.00000 0.00000 0.00000 - C 2.09595 1.17643 10.03601 0.03182 0.06191 -0.01283 -314.53754 -412.59404 523.49009 -0.00822 0.00000 0.00000 0.00000 - C -0.04458 2.44188 -0.07009 0.05008 0.03645 0.01835 -334.58000 17.05131 -1066.12911 -0.00244 0.00000 0.00000 0.00000 - C 2.79384 2.50309 -0.04070 0.02701 -0.02052 0.02347 -592.45870 584.77612 -529.29585 -0.01212 0.00000 0.00000 0.00000 - C 0.70307 3.73656 0.01591 -0.01921 -0.06602 -0.00564 -269.87579 250.79525 234.51320 0.01793 0.00000 0.00000 0.00000 - C 2.07319 3.72558 -0.00430 0.06019 -0.00210 -0.00805 -487.04853 624.58033 -129.22410 -0.00223 0.00000 0.00000 0.00000 - C 0.00651 2.51315 9.95311 0.02667 -0.04364 -0.00084 355.26619 576.19080 -802.63461 0.00960 0.00000 0.00000 0.00000 - C 2.87937 2.45025 10.04896 -0.05273 0.00024 -0.01130 206.71223 -177.40178 756.58457 -0.02997 0.00000 0.00000 0.00000 - C 0.69605 3.74144 9.95347 0.03299 -0.03296 0.02351 -6.33076 641.82655 -627.60848 -0.00064 0.00000 0.00000 0.00000 - C 2.11749 3.71522 10.05460 0.03848 -0.03260 -0.01346 125.77891 186.50050 834.04348 -0.01766 0.00000 0.00000 0.00000 - C 4.22379 0.03379 -0.00889 0.07127 -0.04658 -0.00540 39.02866 195.77587 -192.29599 -0.00937 0.00000 0.00000 0.00000 - C 7.04313 -0.05559 0.01505 0.04649 0.02979 -0.00369 -612.46238 -717.59585 230.01515 -0.02331 0.00000 0.00000 0.00000 - C 4.99327 1.20752 -0.07039 -0.07914 0.03988 0.01839 -323.39261 -48.23678 -1071.66629 0.00801 0.00000 0.00000 0.00000 - C 6.34770 1.20302 -0.06640 0.06700 -0.01773 0.01696 -100.14374 -610.30574 -1014.52168 0.01186 0.00000 0.00000 0.00000 - C 4.24750 0.03752 10.04125 0.06736 -0.03261 -0.00479 379.23920 384.36910 668.05471 -0.00970 0.00000 0.00000 0.00000 - C 7.14807 -0.04974 9.99849 -0.06473 0.04088 0.00270 281.35372 -521.41490 -4.18957 0.01609 0.00000 0.00000 0.00000 - C 4.95035 1.27162 9.99026 0.06787 -0.06944 -0.00962 211.98448 117.75143 -233.34082 0.02233 0.00000 0.00000 0.00000 - C 6.41687 1.21544 9.91219 -0.00409 -0.01500 0.02539 436.55690 -376.58688 -1319.83667 -0.04399 0.00000 0.00000 0.00000 - C 4.24733 2.49224 0.04584 -0.01009 -0.04597 -0.02282 -253.39965 181.14367 624.76263 -0.01195 0.00000 0.00000 0.00000 - C 7.12129 2.40422 0.03900 -0.06898 0.02382 -0.01642 -244.32605 -748.42732 547.45547 -0.00551 0.00000 0.00000 0.00000 - C 4.98718 3.64817 0.04880 -0.06176 0.05681 -0.00446 -272.49488 -229.44669 800.72121 0.01452 0.00000 0.00000 0.00000 - C 6.35033 3.65602 0.05535 0.05592 -0.02132 -0.00129 -166.67103 -759.06043 931.92413 0.01317 0.00000 0.00000 0.00000 - C 4.30950 2.43987 9.94239 -0.04049 0.07741 0.02201 540.48351 331.33024 -829.38597 0.02644 0.00000 0.00000 0.00000 - C 7.15590 2.42222 10.02159 -0.04818 0.01795 -0.01350 548.52872 -493.62624 274.02584 0.01780 0.00000 0.00000 0.00000 - C 5.03639 3.69506 10.01698 -0.03846 0.00862 -0.00239 821.19838 181.32080 269.71411 -0.03128 0.00000 0.00000 0.00000 - C 6.44232 3.66285 10.05456 -0.01381 -0.00608 -0.00849 823.00659 -508.57214 869.36180 0.00660 0.00000 0.00000 0.00000 -32 -time= 7.000 (fs) Energy= -186.49402 (Hartree) Temperature= 378.140 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.03047 -0.01222 0.04694 -0.08138 0.04676 -0.01465 -444.12122 403.12133 569.81541 -0.00030 0.00000 0.00000 0.00000 - C 2.85949 0.03980 -0.05698 -0.04809 -0.02660 0.02356 -293.45847 265.19172 -638.45811 0.01066 0.00000 0.00000 0.00000 - C 0.68153 1.26081 -0.06486 0.03487 -0.04260 0.02187 -12.34947 -46.88426 -771.17127 -0.00571 0.00000 0.00000 0.00000 - C 2.14654 1.22610 0.06702 -0.03901 0.05187 -0.04078 -167.12392 543.27730 641.67392 -0.00484 0.00000 0.00000 0.00000 - C -0.01834 0.00114 10.07483 0.02777 0.02834 -0.03227 39.19853 324.78890 826.21324 0.03004 0.00000 0.00000 0.00000 - C 2.88517 0.00431 10.03666 -0.06219 -0.01266 0.00732 -118.73133 -94.94152 603.53939 0.03452 0.00000 0.00000 0.00000 - C 0.65938 1.23654 9.91573 0.04358 0.00982 0.02942 -398.61168 202.74110 -992.21351 -0.02320 0.00000 0.00000 0.00000 - C 2.09408 1.17481 10.04080 0.03199 0.06254 -0.01443 -187.22814 -161.48551 478.81204 -0.00833 0.00000 0.00000 0.00000 - C -0.04589 2.44357 -0.08017 0.04695 0.03369 0.02125 -131.45662 169.37286 -1007.99558 -0.00363 0.00000 0.00000 0.00000 - C 2.78894 2.50818 -0.04511 0.02925 -0.02143 0.02581 -489.97865 509.24415 -440.64329 -0.01185 0.00000 0.00000 0.00000 - C 0.69952 3.73636 0.01806 -0.02010 -0.06128 -0.00651 -354.59517 -20.19020 214.87730 0.01753 0.00000 0.00000 0.00000 - C 2.07074 3.73184 -0.00595 0.05871 -0.00429 -0.00863 -244.39015 626.52751 -165.14674 -0.00069 0.00000 0.00000 0.00000 - C 0.01123 2.51720 9.94491 0.02258 -0.04486 -0.00034 472.54903 404.08912 -820.04050 0.01046 0.00000 0.00000 0.00000 - C 2.87927 2.44846 10.05619 -0.04935 0.00211 -0.01313 -9.62210 -179.40718 722.27234 -0.03047 0.00000 0.00000 0.00000 - C 0.69736 3.74660 9.94807 0.03491 -0.03435 0.02629 131.14126 515.37363 -540.45658 -0.00136 0.00000 0.00000 0.00000 - C 2.12038 3.71576 10.06252 0.03571 -0.03336 -0.01508 288.38276 53.77778 792.06451 -0.01588 0.00000 0.00000 0.00000 - C 4.22716 0.03384 -0.01107 0.06119 -0.04716 -0.00569 336.91381 4.92953 -218.24985 -0.00815 0.00000 0.00000 0.00000 - C 7.03883 -0.06165 0.01724 0.04912 0.03078 -0.00404 -429.07067 -605.63315 218.43544 -0.02161 0.00000 0.00000 0.00000 - C 4.98668 1.20869 -0.08052 -0.06817 0.03924 0.02071 -658.90733 117.25240 -1013.45860 0.00718 0.00000 0.00000 0.00000 - C 6.34947 1.19607 -0.07601 0.05596 -0.01573 0.01923 177.52609 -694.64994 -961.29776 0.01088 0.00000 0.00000 0.00000 - C 4.25417 0.04007 10.04784 0.06003 -0.03437 -0.00561 666.62979 254.99826 659.36730 -0.01026 0.00000 0.00000 0.00000 - C 7.14824 -0.05334 9.99856 -0.06095 0.04143 0.00300 16.27817 -359.85269 6.82831 0.01768 0.00000 0.00000 0.00000 - C 4.95534 1.26992 9.98748 0.06469 -0.06069 -0.01075 498.64937 -169.76905 -277.59763 0.02344 0.00000 0.00000 0.00000 - C 6.42114 1.21098 9.89982 -0.00551 -0.01369 0.02861 426.96566 -445.55267 -1236.69012 -0.04422 0.00000 0.00000 0.00000 - C 4.24433 2.49216 0.05124 -0.01269 -0.04502 -0.02562 -299.79994 -7.42187 540.13571 -0.01162 0.00000 0.00000 0.00000 - C 7.11593 2.39760 0.04388 -0.06107 0.02459 -0.01870 -536.15902 -661.88492 488.20787 -0.00452 0.00000 0.00000 0.00000 - C 4.98184 3.64820 0.05676 -0.05382 0.05580 -0.00541 -534.67616 3.52942 795.65956 0.01433 0.00000 0.00000 0.00000 - C 6.35097 3.64741 0.06477 0.04821 -0.01857 -0.00199 63.68664 -860.93257 942.32803 0.01233 0.00000 0.00000 0.00000 - C 4.31331 2.44647 9.93487 -0.03996 0.06769 0.02524 380.91832 659.81372 -751.96076 0.02296 0.00000 0.00000 0.00000 - C 7.15947 2.41795 10.02381 -0.04555 0.01862 -0.01539 357.03505 -427.19829 222.26427 0.01721 0.00000 0.00000 0.00000 - C 5.04313 3.69727 10.01962 -0.03963 0.00767 -0.00245 674.88244 220.40572 264.19563 -0.02951 0.00000 0.00000 0.00000 - C 6.45012 3.65742 10.06305 -0.01809 -0.00433 -0.00991 779.52313 -542.63065 848.69002 0.00693 0.00000 0.00000 0.00000 -32 -time= 8.000 (fs) Energy= -186.49958 (Hartree) Temperature= 411.464 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.02252 -0.00614 0.05216 -0.07353 0.03501 -0.01614 -794.71534 607.97531 521.58576 -0.00092 0.00000 0.00000 0.00000 - C 2.85448 0.04140 -0.06252 -0.03954 -0.02212 0.02591 -501.36107 160.04996 -554.78548 0.00774 0.00000 0.00000 0.00000 - C 0.68286 1.25854 -0.07184 0.02938 -0.03531 0.02369 133.20056 -226.12656 -697.61244 -0.00414 0.00000 0.00000 0.00000 - C 2.14320 1.23383 0.07187 -0.03628 0.04412 -0.04428 -334.12982 772.77305 485.82415 -0.00483 0.00000 0.00000 0.00000 - C -0.01678 0.00565 10.08193 0.02423 0.02468 -0.03543 156.25212 450.80488 710.21367 0.02805 0.00000 0.00000 0.00000 - C 2.88135 0.00281 10.04314 -0.04876 -0.00979 0.00770 -381.55534 -150.07065 647.97664 0.03110 0.00000 0.00000 0.00000 - C 0.65712 1.23903 9.90681 0.04801 0.00929 0.03203 -225.56070 248.51284 -892.19423 -0.02138 0.00000 0.00000 0.00000 - C 2.09351 1.17578 10.04509 0.03111 0.06029 -0.01577 -57.75860 96.34987 429.38812 -0.00812 0.00000 0.00000 0.00000 - C -0.04527 2.44671 -0.08959 0.04058 0.02828 0.02417 61.88250 314.19457 -942.52712 -0.00510 0.00000 0.00000 0.00000 - C 2.78515 2.51250 -0.04854 0.03052 -0.02144 0.02749 -378.94981 431.39804 -343.00624 -0.01058 0.00000 0.00000 0.00000 - C 0.69506 3.73359 0.01999 -0.01998 -0.05157 -0.00726 -446.85302 -276.96054 192.47891 0.01576 0.00000 0.00000 0.00000 - C 2.07070 3.73807 -0.00800 0.05297 -0.00691 -0.00881 -4.47625 623.05961 -205.16544 0.00132 0.00000 0.00000 0.00000 - C 0.01701 2.51945 9.93651 0.01608 -0.04394 0.00055 577.88319 225.81206 -840.50411 0.01089 0.00000 0.00000 0.00000 - C 2.87711 2.44671 10.06302 -0.04275 0.00423 -0.01491 -216.25131 -174.72168 683.91349 -0.02972 0.00000 0.00000 0.00000 - C 0.70017 3.75043 9.94364 0.03498 -0.03419 0.02872 280.16233 383.62749 -443.09551 -0.00229 0.00000 0.00000 0.00000 - C 2.12482 3.71492 10.06999 0.03050 -0.03270 -0.01645 444.39137 -84.49828 747.15146 -0.01248 0.00000 0.00000 0.00000 - C 4.23316 0.03191 -0.01354 0.04527 -0.04547 -0.00581 600.62093 -192.18145 -247.19789 -0.00615 0.00000 0.00000 0.00000 - C 7.03650 -0.06656 0.01930 0.05006 0.03021 -0.00420 -233.52267 -490.85817 206.45333 -0.01838 0.00000 0.00000 0.00000 - C 4.97709 1.21153 -0.09003 -0.05116 0.03617 0.02262 -959.21898 284.06620 -950.37309 0.00578 0.00000 0.00000 0.00000 - C 6.35363 1.18831 -0.08504 0.03917 -0.01198 0.02117 415.67605 -776.48668 -903.17389 0.00923 0.00000 0.00000 0.00000 - C 4.26350 0.04124 10.05435 0.04772 -0.03508 -0.00638 933.08499 117.14674 651.00790 -0.01050 0.00000 0.00000 0.00000 - C 7.14585 -0.05529 9.99875 -0.05227 0.03993 0.00345 -238.26711 -194.88364 19.39660 0.01862 0.00000 0.00000 0.00000 - C 4.96314 1.26564 9.98419 0.05693 -0.04583 -0.01174 780.72182 -427.50818 -329.08535 0.02355 0.00000 0.00000 0.00000 - C 6.42527 1.20585 9.88836 -0.00714 -0.01119 0.03129 413.78164 -513.07188 -1145.70274 -0.04209 0.00000 0.00000 0.00000 - C 4.24073 2.49020 0.05569 -0.01466 -0.04112 -0.02782 -359.78147 -195.88332 445.32024 -0.01061 0.00000 0.00000 0.00000 - C 7.10789 2.39186 0.04809 -0.04745 0.02443 -0.02103 -803.92910 -574.31598 421.14773 -0.00301 0.00000 0.00000 0.00000 - C 4.97412 3.65057 0.06467 -0.04128 0.05122 -0.00639 -772.08351 236.98147 791.26378 0.01313 0.00000 0.00000 0.00000 - C 6.35364 3.63782 0.07433 0.03587 -0.01349 -0.00288 266.80645 -958.44561 955.65473 0.01077 0.00000 0.00000 0.00000 - C 4.31554 2.45605 9.92823 -0.03690 0.05106 0.02830 222.58510 958.14457 -663.88277 0.01728 0.00000 0.00000 0.00000 - C 7.16122 2.41436 10.02544 -0.03964 0.01859 -0.01731 174.78106 -359.17913 162.91904 0.01559 0.00000 0.00000 0.00000 - C 5.04838 3.69984 10.02222 -0.03942 0.00607 -0.00230 524.72510 257.56461 259.91302 -0.02564 0.00000 0.00000 0.00000 - C 6.45734 3.65169 10.07132 -0.02262 -0.00151 -0.01141 721.85888 -573.26952 826.69773 0.00714 0.00000 0.00000 0.00000 -32 -time= 9.000 (fs) Energy= -186.50839 (Hartree) Temperature= 487.859 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 0.01126 0.00158 0.05685 -0.06103 0.01970 -0.01744 -1126.00304 772.32408 468.81148 -0.00154 0.00000 0.00000 0.00000 - C 2.84766 0.04212 -0.06715 -0.02823 -0.01594 0.02785 -681.61989 71.89040 -462.20498 0.00401 0.00000 0.00000 0.00000 - C 0.68546 1.25474 -0.07802 0.02140 -0.02516 0.02489 260.23652 -380.72057 -618.43515 -0.00221 0.00000 0.00000 0.00000 - C 2.13824 1.24363 0.07501 -0.03156 0.03280 -0.04688 -495.89967 980.09334 314.01200 -0.00461 0.00000 0.00000 0.00000 - C -0.01415 0.01132 10.08775 0.01922 0.01878 -0.03823 262.38456 567.31330 581.96175 0.02448 0.00000 0.00000 0.00000 - C 2.87538 0.00085 10.05013 -0.03162 -0.00569 0.00787 -597.03295 -195.45907 698.80718 0.02578 0.00000 0.00000 0.00000 - C 0.65681 1.24197 9.89897 0.05125 0.00820 0.03406 -30.70539 294.65012 -783.66199 -0.01803 0.00000 0.00000 0.00000 - C 2.09422 1.17930 10.04885 0.02939 0.05511 -0.01683 71.06147 351.97650 375.50439 -0.00766 0.00000 0.00000 0.00000 - C -0.04294 2.45113 -0.09828 0.03177 0.02047 0.02699 233.87188 441.87090 -868.38482 -0.00660 0.00000 0.00000 0.00000 - C 2.78253 2.51604 -0.05091 0.03070 -0.02059 0.02838 -261.84362 353.91475 -237.68987 -0.00838 0.00000 0.00000 0.00000 - C 0.68962 3.72857 0.02166 -0.01840 -0.03798 -0.00783 -543.52710 -501.21633 167.46899 0.01288 0.00000 0.00000 0.00000 - C 2.07287 3.74419 -0.01048 0.04334 -0.01005 -0.00855 217.53180 612.02140 -248.11335 0.00353 0.00000 0.00000 0.00000 - C 0.02363 2.51993 9.92788 0.00782 -0.04085 0.00181 661.98039 48.02325 -862.49784 0.01093 0.00000 0.00000 0.00000 - C 2.87309 2.44509 10.06943 -0.03324 0.00653 -0.01659 -401.76683 -161.98672 640.95385 -0.02788 0.00000 0.00000 0.00000 - C 0.70452 3.75295 9.94028 0.03306 -0.03272 0.03070 434.94618 251.26924 -335.50688 -0.00350 0.00000 0.00000 0.00000 - C 2.13067 3.71268 10.07699 0.02319 -0.03051 -0.01754 585.09392 -224.06329 699.56590 -0.00760 0.00000 0.00000 0.00000 - C 4.24124 0.02803 -0.01633 0.02520 -0.04091 -0.00583 807.75768 -388.42020 -278.80370 -0.00351 0.00000 0.00000 0.00000 - C 7.03620 -0.07034 0.02125 0.04888 0.02795 -0.00416 -30.30580 -378.27143 194.67768 -0.01403 0.00000 0.00000 0.00000 - C 4.96508 1.21597 -0.09886 -0.03037 0.03036 0.02402 -1201.38595 443.95192 -882.97348 0.00391 0.00000 0.00000 0.00000 - C 6.35955 1.17982 -0.09344 0.01889 -0.00641 0.02276 591.92894 -849.07463 -840.47616 0.00705 0.00000 0.00000 0.00000 - C 4.27510 0.04097 10.06078 0.03199 -0.03444 -0.00712 1160.10541 -26.60950 642.89715 -0.01052 0.00000 0.00000 0.00000 - C 7.14121 -0.05562 9.99910 -0.03939 0.03635 0.00408 -464.34727 -33.03438 34.32250 0.01892 0.00000 0.00000 0.00000 - C 4.97356 1.25932 9.98031 0.04557 -0.02738 -0.01246 1041.96543 -632.00462 -387.87835 0.02273 0.00000 0.00000 0.00000 - C 6.42923 1.20010 9.87789 -0.00878 -0.00734 0.03344 395.74894 -574.75151 -1047.54105 -0.03787 0.00000 0.00000 0.00000 - C 4.23642 2.48646 0.05911 -0.01576 -0.03419 -0.02929 -431.62912 -373.97741 341.36962 -0.00916 0.00000 0.00000 0.00000 - C 7.09763 2.38697 0.05154 -0.02974 0.02318 -0.02334 -1026.09629 -488.36383 344.97736 -0.00104 0.00000 0.00000 0.00000 - C 4.96444 3.65516 0.07254 -0.02554 0.04270 -0.00733 -967.44228 458.61545 787.15696 0.01110 0.00000 0.00000 0.00000 - C 6.35788 3.62740 0.08404 0.02043 -0.00592 -0.00399 424.91185 -1042.61805 970.98814 0.00861 0.00000 0.00000 0.00000 - C 4.31628 2.46805 9.92259 -0.03224 0.02986 0.03104 74.24995 1199.88055 -564.42230 0.00997 0.00000 0.00000 0.00000 - C 7.16135 2.41144 10.02639 -0.03114 0.01780 -0.01918 13.55517 -291.55790 94.91071 0.01308 0.00000 0.00000 0.00000 - C 5.05213 3.70275 10.02479 -0.03785 0.00383 -0.00196 374.51408 290.44611 257.66051 -0.02001 0.00000 0.00000 0.00000 - C 6.46381 3.64573 10.07934 -0.02717 0.00240 -0.01296 647.76103 -596.11186 802.54373 0.00718 0.00000 0.00000 0.00000 -32 -time= 10.000 (fs) Energy= -186.51590 (Hartree) Temperature= 580.667 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.00295 0.01040 0.06096 -0.04449 0.00273 -0.01841 -1420.70276 881.29758 411.30174 -0.00199 0.00000 0.00000 0.00000 - C 2.83943 0.04219 -0.07075 -0.01542 -0.00857 0.02920 -823.37111 7.32422 -360.79581 -0.00015 0.00000 0.00000 0.00000 - C 0.68905 1.24974 -0.08337 0.01128 -0.01321 0.02546 359.00291 -499.37341 -534.76037 -0.00028 0.00000 0.00000 0.00000 - C 2.13179 1.25514 0.07629 -0.02519 0.01872 -0.04838 -645.37850 1151.17176 127.49453 -0.00420 0.00000 0.00000 0.00000 - C -0.01063 0.01798 10.09216 0.01351 0.01109 -0.04054 352.05118 665.46968 440.87969 0.01954 0.00000 0.00000 0.00000 - C 2.86788 -0.00141 10.05768 -0.01269 -0.00060 0.00769 -750.18772 -225.98971 755.48312 0.01893 0.00000 0.00000 0.00000 - C 0.65865 1.24537 9.89230 0.05310 0.00641 0.03547 183.74408 339.11465 -667.03513 -0.01338 0.00000 0.00000 0.00000 - C 2.09619 1.18525 10.05202 0.02692 0.04709 -0.01753 197.01143 595.59336 317.39713 -0.00703 0.00000 0.00000 0.00000 - C -0.03918 2.45656 -0.10612 0.02136 0.01071 0.02954 375.34393 542.90951 -784.33556 -0.00788 0.00000 0.00000 0.00000 - C 2.78112 2.51883 -0.05218 0.02958 -0.01880 0.02845 -141.63000 279.32605 -126.47277 -0.00542 0.00000 0.00000 0.00000 - C 0.68323 3.72180 0.02306 -0.01495 -0.02185 -0.00827 -639.26862 -677.84888 140.16970 0.00925 0.00000 0.00000 0.00000 - C 2.07694 3.75010 -0.01341 0.03065 -0.01383 -0.00784 407.12460 590.45636 -292.50717 0.00562 0.00000 0.00000 0.00000 - C 0.03080 2.51871 9.91904 -0.00131 -0.03559 0.00340 717.25376 -122.08620 -884.10440 0.01064 0.00000 0.00000 0.00000 - C 2.86754 2.44369 10.07536 -0.02120 0.00889 -0.01811 -555.11709 -139.99649 592.81657 -0.02509 0.00000 0.00000 0.00000 - C 0.71040 3.75417 9.93810 0.02920 -0.03019 0.03219 588.65386 122.19078 -217.81677 -0.00508 0.00000 0.00000 0.00000 - C 2.13770 3.70908 10.08348 0.01425 -0.02672 -0.01827 702.38622 -359.92706 649.44190 -0.00153 0.00000 0.00000 0.00000 - C 4.25065 0.02229 -0.01946 0.00294 -0.03291 -0.00573 941.02138 -573.55842 -312.81151 -0.00039 0.00000 0.00000 0.00000 - C 7.03794 -0.07308 0.02309 0.04503 0.02408 -0.00389 174.16323 -273.53273 183.74048 -0.00897 0.00000 0.00000 0.00000 - C 4.95138 1.22184 -0.10698 -0.00823 0.02153 0.02492 -1369.73509 586.61720 -811.90741 0.00170 0.00000 0.00000 0.00000 - C 6.36646 1.17077 -0.10118 -0.00251 0.00082 0.02396 691.38775 -904.73418 -773.25552 0.00441 0.00000 0.00000 0.00000 - C 4.28844 0.03925 10.06712 0.01459 -0.03198 -0.00773 1333.84678 -172.29527 634.66135 -0.01039 0.00000 0.00000 0.00000 - C 7.13475 -0.05443 9.99962 -0.02337 0.03055 0.00483 -645.68601 118.67703 52.59368 0.01869 0.00000 0.00000 0.00000 - C 4.98625 1.25164 9.97578 0.03157 -0.00807 -0.01271 1268.81768 -768.48166 -453.42351 0.02107 0.00000 0.00000 0.00000 - C 6.43295 1.19385 9.86846 -0.01022 -0.00204 0.03493 372.22187 -625.05017 -942.43479 -0.03188 0.00000 0.00000 0.00000 - C 4.23129 2.48116 0.06140 -0.01584 -0.02439 -0.02994 -512.48044 -530.38325 229.71011 -0.00747 0.00000 0.00000 0.00000 - C 7.08577 2.38290 0.05412 -0.00983 0.02070 -0.02545 -1185.85074 -407.40683 258.46351 0.00132 0.00000 0.00000 0.00000 - C 4.95337 3.66169 0.08037 -0.00814 0.03017 -0.00817 -1107.56396 653.67658 782.90836 0.00849 0.00000 0.00000 0.00000 - C 6.36314 3.61637 0.09391 0.00356 0.00413 -0.00530 525.17522 -1102.79333 986.98931 0.00597 0.00000 0.00000 0.00000 - C 4.31569 2.48171 9.91806 -0.02696 0.00668 0.03325 -58.80010 1366.00910 -453.05577 0.00167 0.00000 0.00000 0.00000 - C 7.16018 2.40918 10.02657 -0.02092 0.01629 -0.02098 -116.89914 -226.58326 17.42660 0.00989 0.00000 0.00000 0.00000 - C 5.05441 3.70591 10.02737 -0.03494 0.00084 -0.00139 228.03673 316.38237 258.07297 -0.01301 0.00000 0.00000 0.00000 - C 6.46937 3.63967 10.08709 -0.03146 0.00732 -0.01456 555.42867 -606.17535 775.16576 0.00695 0.00000 0.00000 0.00000 -32 -time= 11.000 (fs) Energy= -186.51822 (Hartree) Temperature= 662.059 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.01957 0.01966 0.06445 -0.02442 -0.01398 -0.01907 -1662.16591 926.31198 349.37761 -0.00216 0.00000 0.00000 0.00000 - C 2.83023 0.04191 -0.07327 -0.00230 -0.00062 0.02981 -919.62469 -28.50842 -251.48865 -0.00434 0.00000 0.00000 0.00000 - C 0.69325 1.24400 -0.08785 -0.00038 -0.00060 0.02533 420.21432 -574.01757 -447.84839 0.00129 0.00000 0.00000 0.00000 - C 2.12403 1.26788 0.07557 -0.01747 0.00288 -0.04869 -776.01909 1273.80872 -71.48413 -0.00364 0.00000 0.00000 0.00000 - C -0.00641 0.02535 10.09503 0.00796 0.00212 -0.04230 422.36931 737.48230 286.84751 0.01348 0.00000 0.00000 0.00000 - C 2.85956 -0.00378 10.06585 0.00634 0.00502 0.00724 -832.16981 -237.11373 816.60401 0.01096 0.00000 0.00000 0.00000 - C 0.66280 1.24916 9.88687 0.05330 0.00397 0.03627 414.47881 379.01286 -542.96506 -0.00776 0.00000 0.00000 0.00000 - C 2.09937 1.19342 10.05458 0.02394 0.03629 -0.01784 317.93031 816.63309 255.57709 -0.00625 0.00000 0.00000 0.00000 - C -0.03439 2.46265 -0.11302 0.01018 -0.00053 0.03158 479.62688 608.68541 -689.70982 -0.00869 0.00000 0.00000 0.00000 - C 2.78089 2.52094 -0.05229 0.02701 -0.01622 0.02769 -22.39528 210.72471 -11.42994 -0.00196 0.00000 0.00000 0.00000 - C 0.67596 3.71384 0.02417 -0.00961 -0.00449 -0.00854 -726.56636 -795.68614 110.65847 0.00525 0.00000 0.00000 0.00000 - C 2.08246 3.75564 -0.01678 0.01595 -0.01815 -0.00665 551.73918 554.65194 -336.67286 0.00734 0.00000 0.00000 0.00000 - C 0.03819 2.51595 9.91001 -0.01048 -0.02838 0.00528 739.01033 -276.69131 -903.41781 0.01012 0.00000 0.00000 0.00000 - C 2.86089 2.44261 10.08075 -0.00709 0.01122 -0.01941 -665.52343 -107.85124 539.05109 -0.02144 0.00000 0.00000 0.00000 - C 0.71774 3.75417 9.93720 0.02349 -0.02692 0.03308 734.06461 -0.34955 -90.47735 -0.00702 0.00000 0.00000 0.00000 - C 2.14559 3.70422 10.08945 0.00421 -0.02107 -0.01863 789.15780 -486.17562 597.13289 0.00532 0.00000 0.00000 0.00000 - C 4.26054 0.01495 -0.02295 -0.01974 -0.02096 -0.00562 989.22004 -734.00852 -348.87158 0.00300 0.00000 0.00000 0.00000 - C 7.04164 -0.07490 0.02483 0.03785 0.01887 -0.00348 370.50849 -182.48195 174.31396 -0.00348 0.00000 0.00000 0.00000 - C 4.93682 1.22883 -0.11435 0.01338 0.00973 0.02536 -1456.47070 699.63578 -737.79233 -0.00080 0.00000 0.00000 0.00000 - C 6.37354 1.16142 -0.10819 -0.02299 0.00938 0.02474 707.12805 -935.68890 -701.70855 0.00133 0.00000 0.00000 0.00000 - C 4.30290 0.03611 10.07339 -0.00303 -0.02724 -0.00828 1446.07332 -313.56549 626.20772 -0.01018 0.00000 0.00000 0.00000 - C 7.12707 -0.05191 10.00037 -0.00551 0.02270 0.00566 -768.68029 251.91894 74.91524 0.01803 0.00000 0.00000 0.00000 - C 5.00075 1.24332 9.97053 0.01570 0.00978 -0.01226 1450.10596 -831.69368 -524.24603 0.01864 0.00000 0.00000 0.00000 - C 6.43639 1.18728 9.86015 -0.01119 0.00470 0.03574 343.33033 -657.43140 -831.10805 -0.02446 0.00000 0.00000 0.00000 - C 4.22530 2.47463 0.06253 -0.01484 -0.01215 -0.02962 -598.70975 -653.31279 112.30870 -0.00563 0.00000 0.00000 0.00000 - C 7.07305 2.37954 0.05574 0.01039 0.01690 -0.02721 -1272.35819 -335.69148 161.05771 0.00399 0.00000 0.00000 0.00000 - C 4.94153 3.66975 0.08816 0.00969 0.01379 -0.00883 -1183.94714 805.63075 778.23647 0.00557 0.00000 0.00000 0.00000 - C 6.36874 3.60509 0.10393 -0.01308 0.01622 -0.00676 560.16321 -1127.31416 1002.16870 0.00293 0.00000 0.00000 0.00000 - C 4.31394 2.49617 9.91475 -0.02172 -0.01627 0.03475 -174.59804 1446.09016 -330.19065 -0.00701 0.00000 0.00000 0.00000 - C 7.15809 2.40751 10.02586 -0.00994 0.01415 -0.02268 -209.45165 -166.55899 -70.33452 0.00622 0.00000 0.00000 0.00000 - C 5.05530 3.70923 10.02999 -0.03078 -0.00307 -0.00067 89.53202 331.93619 262.00365 -0.00499 0.00000 0.00000 0.00000 - C 6.47381 3.63368 10.09453 -0.03509 0.01303 -0.01625 444.02735 -598.38191 743.28491 0.00632 0.00000 0.00000 0.00000 -32 -time= 12.000 (fs) Energy= -186.51304 (Hartree) Temperature= 709.646 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.03791 0.02872 0.06729 -0.00117 -0.02887 -0.01935 -1834.13185 905.71497 283.44319 -0.00191 0.00000 0.00000 0.00000 - C 2.82056 0.04159 -0.07463 0.01016 0.00721 0.02954 -967.43579 -32.33716 -136.09628 -0.00827 0.00000 0.00000 0.00000 - C 0.69762 1.23800 -0.09144 -0.01303 0.01154 0.02455 436.06026 -600.36686 -359.50839 0.00222 0.00000 0.00000 0.00000 - C 2.11521 1.28127 0.07277 -0.00876 -0.01354 -0.04776 -881.90508 1338.80584 -279.91151 -0.00293 0.00000 0.00000 0.00000 - C -0.00168 0.03312 10.09623 0.00326 -0.00743 -0.04332 473.52986 777.01526 120.28122 0.00663 0.00000 0.00000 0.00000 - C 2.85116 -0.00604 10.07466 0.02408 0.01071 0.00645 -839.91617 -225.76825 881.08389 0.00228 0.00000 0.00000 0.00000 - C 0.66936 1.25327 9.88275 0.05159 0.00084 0.03645 656.66349 411.45874 -412.38892 -0.00158 0.00000 0.00000 0.00000 - C 2.10369 1.20346 10.05649 0.02057 0.02300 -0.01769 432.20546 1003.66422 190.93416 -0.00529 0.00000 0.00000 0.00000 - C -0.02896 2.46896 -0.11887 -0.00117 -0.01265 0.03295 542.51553 631.70217 -584.99683 -0.00888 0.00000 0.00000 0.00000 - C 2.78180 2.52245 -0.05124 0.02280 -0.01296 0.02610 90.71111 151.01898 104.99096 0.00167 0.00000 0.00000 0.00000 - C 0.66799 3.70536 0.02496 -0.00261 0.01290 -0.00862 -797.23599 -847.64629 79.23014 0.00119 0.00000 0.00000 0.00000 - C 2.08888 3.76065 -0.02056 0.00050 -0.02281 -0.00501 641.99437 501.03144 -378.68768 0.00849 0.00000 0.00000 0.00000 - C 0.04545 2.51187 9.90082 -0.01890 -0.01953 0.00738 725.46927 -407.93331 -918.58344 0.00943 0.00000 0.00000 0.00000 - C 2.85366 2.44196 10.08555 0.00850 0.01340 -0.02045 -723.01712 -64.98930 479.53113 -0.01696 0.00000 0.00000 0.00000 - C 0.72638 3.75303 9.93765 0.01617 -0.02325 0.03327 863.68963 -113.97350 45.42335 -0.00925 0.00000 0.00000 0.00000 - C 2.15399 3.69826 10.09489 -0.00623 -0.01348 -0.01858 839.71489 -595.29963 543.31252 0.01252 0.00000 0.00000 0.00000 - C 4.27001 0.00643 -0.02682 -0.04133 -0.00522 -0.00555 946.97673 -852.92722 -387.02698 0.00651 0.00000 0.00000 0.00000 - C 7.04710 -0.07600 0.02650 0.02680 0.01278 -0.00295 545.65580 -110.43311 166.89219 0.00221 0.00000 0.00000 0.00000 - C 4.92221 1.23653 -0.12097 0.03313 -0.00456 0.02532 -1460.37717 769.69094 -661.32220 -0.00348 0.00000 0.00000 0.00000 - C 6.37993 1.15207 -0.11446 -0.04090 0.01874 0.02518 639.47262 -934.93034 -626.38959 -0.00216 0.00000 0.00000 0.00000 - C 4.31783 0.03170 10.07956 -0.01978 -0.01999 -0.00877 1493.31702 -441.54137 617.29568 -0.00989 0.00000 0.00000 0.00000 - C 7.11883 -0.04833 10.00139 0.01292 0.01295 0.00650 -823.78951 358.14024 101.92561 0.01706 0.00000 0.00000 0.00000 - C 5.01652 1.23507 9.96456 -0.00151 0.02459 -0.01099 1576.54916 -824.91449 -597.71664 0.01547 0.00000 0.00000 0.00000 - C 6.43949 1.18063 9.85301 -0.01137 0.01276 0.03577 310.39489 -664.88182 -714.72891 -0.01591 0.00000 0.00000 0.00000 - C 4.21844 2.46731 0.06245 -0.01258 0.00162 -0.02834 -686.13286 -731.71414 -7.98361 -0.00366 0.00000 0.00000 0.00000 - C 7.06024 2.37676 0.05626 0.02924 0.01197 -0.02849 -1281.27911 -278.32085 52.93452 0.00682 0.00000 0.00000 0.00000 - C 4.92961 3.67872 0.09589 0.02678 -0.00559 -0.00928 -1192.14683 897.22246 773.27888 0.00264 0.00000 0.00000 0.00000 - C 6.37402 3.59404 0.11408 -0.02818 0.02941 -0.00830 528.21864 -1105.62230 1015.23654 -0.00046 0.00000 0.00000 0.00000 - C 4.31121 2.51054 9.91278 -0.01683 -0.03739 0.03551 -273.47418 1437.41544 -197.18485 -0.01566 0.00000 0.00000 0.00000 - C 7.15549 2.40638 10.02417 0.00087 0.01164 -0.02414 -260.06732 -113.75630 -168.92477 0.00229 0.00000 0.00000 0.00000 - C 5.05494 3.71256 10.03269 -0.02554 -0.00791 0.00020 -36.62092 332.72110 270.06907 0.00371 0.00000 0.00000 0.00000 - C 6.47695 3.62800 10.10158 -0.03770 0.01912 -0.01793 314.39115 -568.24558 705.58756 0.00515 0.00000 0.00000 0.00000 -32 -time= 13.000 (fs) Energy= -186.50006 (Hartree) Temperature= 711.375 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.05712 0.03696 0.06943 0.02474 -0.04092 -0.01930 -1920.68580 823.98903 214.33082 -0.00100 0.00000 0.00000 0.00000 - C 2.81088 0.04155 -0.07480 0.02115 0.01426 0.02832 -967.52394 -3.31958 -17.24927 -0.01179 0.00000 0.00000 0.00000 - C 0.70162 1.23222 -0.09416 -0.02602 0.02236 0.02317 400.40886 -578.31647 -271.70038 0.00239 0.00000 0.00000 0.00000 - C 2.10563 1.29468 0.06783 0.00061 -0.02954 -0.04565 -958.15957 1341.15744 -494.19018 -0.00212 0.00000 0.00000 0.00000 - C 0.00341 0.04092 10.09565 -0.00010 -0.01694 -0.04353 508.41055 780.19018 -57.42656 -0.00064 0.00000 0.00000 0.00000 - C 2.84341 -0.00794 10.08413 0.03961 0.01587 0.00529 -775.47869 -190.56409 947.60245 -0.00672 0.00000 0.00000 0.00000 - C 0.67840 1.25760 9.87998 0.04776 -0.00284 0.03597 903.98190 433.33825 -276.62272 0.00470 0.00000 0.00000 0.00000 - C 2.10907 1.21491 10.05774 0.01698 0.00764 -0.01706 538.39397 1145.52853 124.70149 -0.00406 0.00000 0.00000 0.00000 - C -0.02334 2.47503 -0.12358 -0.01232 -0.02492 0.03355 561.73487 606.33391 -471.73274 -0.00844 0.00000 0.00000 0.00000 - C 2.78371 2.52348 -0.04904 0.01685 -0.00931 0.02371 191.15393 102.95498 220.03858 0.00523 0.00000 0.00000 0.00000 - C 0.65955 3.69705 0.02543 0.00557 0.02936 -0.00850 -843.73005 -830.86215 46.35463 -0.00268 0.00000 0.00000 0.00000 - C 2.09561 3.76492 -0.02473 -0.01446 -0.02724 -0.00300 672.72613 426.94353 -416.66586 0.00891 0.00000 0.00000 0.00000 - C 0.05223 2.50678 9.89154 -0.02591 -0.00961 0.00964 677.90449 -508.61892 -928.20885 0.00861 0.00000 0.00000 0.00000 - C 2.84646 2.44185 10.08969 0.02481 0.01535 -0.02116 -719.24827 -11.23228 414.49741 -0.01172 0.00000 0.00000 0.00000 - C 0.73608 3.75085 9.93954 0.00750 -0.01944 0.03260 970.50682 -217.31848 188.09817 -0.01160 0.00000 0.00000 0.00000 - C 2.16249 3.69148 10.09978 -0.01637 -0.00388 -0.01811 850.79354 -678.74792 489.02142 0.01952 0.00000 0.00000 0.00000 - C 4.27816 -0.00270 -0.03109 -0.06057 0.01344 -0.00549 814.46674 -912.93790 -427.64996 0.00996 0.00000 0.00000 0.00000 - C 7.05393 -0.07662 0.02812 0.01145 0.00639 -0.00244 683.22276 -61.31332 161.89765 0.00788 0.00000 0.00000 0.00000 - C 4.90836 1.24438 -0.12681 0.04998 -0.02033 0.02484 -1385.30807 784.67590 -583.71016 -0.00625 0.00000 0.00000 0.00000 - C 6.38488 1.14309 -0.11994 -0.05535 0.02817 0.02532 495.10017 -897.32414 -547.80345 -0.00595 0.00000 0.00000 0.00000 - C 4.33259 0.02624 10.08564 -0.03490 -0.01020 -0.00919 1476.20726 -545.67110 607.74479 -0.00951 0.00000 0.00000 0.00000 - C 7.11077 -0.04404 10.00273 0.03068 0.00189 0.00725 -805.82599 428.79949 133.96791 0.01587 0.00000 0.00000 0.00000 - C 5.03292 1.22750 9.95785 -0.01964 0.03561 -0.00887 1640.34966 -757.70896 -670.71521 0.01166 0.00000 0.00000 0.00000 - C 6.44225 1.17422 9.84705 -0.01055 0.02176 0.03510 276.18585 -640.55187 -595.29452 -0.00662 0.00000 0.00000 0.00000 - C 4.21074 2.45973 0.06117 -0.00895 0.01590 -0.02613 -769.80464 -757.41355 -128.07109 -0.00157 0.00000 0.00000 0.00000 - C 7.04809 2.37436 0.05561 0.04544 0.00650 -0.02921 -1214.67772 -240.10796 -65.09290 0.00966 0.00000 0.00000 0.00000 - C 4.91829 3.68786 0.10357 0.04221 -0.02661 -0.00940 -1131.99457 913.52526 768.53559 -0.00006 0.00000 0.00000 0.00000 - C 6.37835 3.58373 0.12433 -0.04059 0.04250 -0.00992 432.64801 -1030.51955 1025.37167 -0.00416 0.00000 0.00000 0.00000 - C 4.30764 2.52398 9.91222 -0.01221 -0.05566 0.03545 -356.76533 1343.36114 -55.82371 -0.02393 0.00000 0.00000 0.00000 - C 7.15281 2.40568 10.02139 0.01075 0.00906 -0.02534 -267.91322 -69.63609 -278.42200 -0.00170 0.00000 0.00000 0.00000 - C 5.05347 3.71570 10.03552 -0.01950 -0.01369 0.00113 -146.16483 314.09146 282.96498 0.01272 0.00000 0.00000 0.00000 - C 6.47864 3.62287 10.10820 -0.03893 0.02509 -0.01961 169.08519 -512.72476 661.25199 0.00341 0.00000 0.00000 0.00000 -32 -time= 14.000 (fs) Energy= -186.48105 (Hartree) Temperature= 668.113 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.07619 0.04386 0.07086 0.05257 -0.04959 -0.01898 -1907.16439 689.94249 142.88910 0.00064 0.00000 0.00000 0.00000 - C 2.80164 0.04212 -0.07378 0.03009 0.01984 0.02619 -923.93907 56.86091 101.86869 -0.01477 0.00000 0.00000 0.00000 - C 0.70471 1.22710 -0.09602 -0.03849 0.03120 0.02135 309.35088 -511.15928 -186.45231 0.00190 0.00000 0.00000 0.00000 - C 2.09562 1.30748 0.06072 0.01023 -0.04410 -0.04244 -1001.06061 1279.82560 -710.81495 -0.00124 0.00000 0.00000 0.00000 - C 0.00873 0.04838 10.09321 -0.00186 -0.02581 -0.04278 532.17861 745.55502 -244.31118 -0.00792 0.00000 0.00000 0.00000 - C 2.83696 -0.00927 10.09428 0.05239 0.02003 0.00378 -644.61718 -132.46629 1015.09304 -0.01570 0.00000 0.00000 0.00000 - C 0.68989 1.26202 9.87861 0.04156 -0.00693 0.03488 1149.11231 441.90101 -137.43494 0.01067 0.00000 0.00000 0.00000 - C 2.11543 1.22723 10.05832 0.01340 -0.00910 -0.01589 635.88082 1232.29733 58.48594 -0.00250 0.00000 0.00000 0.00000 - C -0.01798 2.48032 -0.12710 -0.02286 -0.03646 0.03344 536.30356 529.67660 -352.06893 -0.00739 0.00000 0.00000 0.00000 - C 2.78643 2.52416 -0.04573 0.00910 -0.00563 0.02058 271.59196 68.42223 330.92998 0.00855 0.00000 0.00000 0.00000 - C 0.65095 3.68959 0.02555 0.01431 0.04389 -0.00825 -860.21337 -746.06635 12.66815 -0.00621 0.00000 0.00000 0.00000 - C 2.10204 3.76824 -0.02922 -0.02797 -0.03084 -0.00067 643.52025 331.90732 -449.07797 0.00853 0.00000 0.00000 0.00000 - C 0.05823 2.50105 9.88222 -0.03094 0.00063 0.01201 600.47753 -573.45184 -931.42100 0.00768 0.00000 0.00000 0.00000 - C 2.83998 2.44238 10.09314 0.04111 0.01692 -0.02152 -648.36061 53.21386 344.70814 -0.00589 0.00000 0.00000 0.00000 - C 0.74657 3.74775 9.94289 -0.00216 -0.01561 0.03102 1048.38903 -309.93194 335.10398 -0.01379 0.00000 0.00000 0.00000 - C 2.17071 3.68420 10.10413 -0.02549 0.00760 -0.01719 821.95906 -727.40553 435.66886 0.02585 0.00000 0.00000 0.00000 - C 4.28413 -0.01170 -0.03580 -0.07640 0.03312 -0.00533 596.84546 -899.42795 -471.12934 0.01310 0.00000 0.00000 0.00000 - C 7.06157 -0.07699 0.02971 -0.00803 0.00043 -0.00196 764.18048 -37.18102 159.32773 0.01338 0.00000 0.00000 0.00000 - C 4.89596 1.25174 -0.13187 0.06336 -0.03613 0.02407 -1239.54439 735.90943 -506.23517 -0.00890 0.00000 0.00000 0.00000 - C 6.38773 1.13489 -0.12460 -0.06571 0.03687 0.02530 284.36710 -820.71089 -466.58788 -0.00990 0.00000 0.00000 0.00000 - C 4.34658 0.02009 10.09161 -0.04801 0.00171 -0.00968 1398.65446 -614.76213 597.78931 -0.00904 0.00000 0.00000 0.00000 - C 7.10363 -0.03947 10.00444 0.04674 -0.00961 0.00782 -714.22254 457.16222 171.10713 0.01449 0.00000 0.00000 0.00000 - C 5.04927 1.22107 9.95045 -0.03820 0.04271 -0.00591 1635.21282 -642.97818 -740.06811 0.00741 0.00000 0.00000 0.00000 - C 6.44470 1.16843 9.84230 -0.00852 0.03100 0.03374 244.68789 -578.86732 -474.93831 0.00297 0.00000 0.00000 0.00000 - C 4.20230 2.45247 0.05872 -0.00370 0.02936 -0.02311 -844.22233 -726.11798 -244.67151 0.00061 0.00000 0.00000 0.00000 - C 7.03729 2.37212 0.05370 0.05794 0.00134 -0.02927 -1080.00910 -224.01954 -191.76323 0.01221 0.00000 0.00000 0.00000 - C 4.90821 3.69630 0.11123 0.05504 -0.04723 -0.00937 -1007.07964 844.28904 765.33515 -0.00241 0.00000 0.00000 0.00000 - C 6.38116 3.57474 0.13466 -0.04962 0.05398 -0.01156 281.44432 -899.58034 1032.19508 -0.00808 0.00000 0.00000 0.00000 - C 4.30339 2.53569 9.91314 -0.00766 -0.07048 0.03462 -425.37068 1171.60169 91.63649 -0.03146 0.00000 0.00000 0.00000 - C 7.15046 2.40533 10.01740 0.01902 0.00690 -0.02611 -235.09716 -34.59073 -398.83139 -0.00555 0.00000 0.00000 0.00000 - C 5.05112 3.71841 10.03854 -0.01302 -0.02020 0.00206 -235.61472 271.04386 301.25253 0.02162 0.00000 0.00000 0.00000 - C 6.47877 3.61856 10.11429 -0.03842 0.03027 -0.02130 12.35923 -430.89130 609.74692 0.00116 0.00000 0.00000 0.00000 -32 -time= 15.000 (fs) Energy= -186.45951 (Hartree) Temperature= 594.018 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.09400 0.04900 0.07156 0.08066 -0.05494 -0.01847 -1781.38308 514.83465 69.74626 0.00291 0.00000 0.00000 0.00000 - C 2.79321 0.04356 -0.07160 0.03658 0.02334 0.02321 -843.40233 143.85090 218.16416 -0.01701 0.00000 0.00000 0.00000 - C 0.70633 1.22306 -0.09708 -0.04943 0.03773 0.01928 161.94936 -404.90799 -105.38711 0.00101 0.00000 0.00000 0.00000 - C 2.08553 1.31906 0.05146 0.01964 -0.05642 -0.03835 -1008.65773 1158.01218 -926.88615 -0.00036 0.00000 0.00000 0.00000 - C 0.01425 0.05512 10.08883 -0.00195 -0.03360 -0.04105 551.44729 674.08192 -438.07093 -0.01473 0.00000 0.00000 0.00000 - C 2.83241 -0.00981 10.10511 0.06218 0.02279 0.00193 -455.31022 -54.28331 1082.87955 -0.02433 0.00000 0.00000 0.00000 - C 0.70373 1.26637 9.87864 0.03285 -0.01104 0.03313 1383.86313 435.00493 3.52638 0.01602 0.00000 0.00000 0.00000 - C 2.12268 1.23980 10.05826 0.01021 -0.02628 -0.01420 725.11361 1256.47247 -5.84417 -0.00058 0.00000 0.00000 0.00000 - C -0.01331 2.48434 -0.12939 -0.03252 -0.04629 0.03271 466.70581 402.06630 -228.15812 -0.00580 0.00000 0.00000 0.00000 - C 2.78967 2.52464 -0.04138 -0.00036 -0.00227 0.01684 324.03483 48.03581 435.12564 0.01160 0.00000 0.00000 0.00000 - C 0.64252 3.68361 0.02534 0.02290 0.05565 -0.00799 -843.32507 -597.97418 -21.61689 -0.00943 0.00000 0.00000 0.00000 - C 2.10762 3.77042 -0.03397 -0.03919 -0.03286 0.00197 557.75263 218.03508 -474.71650 0.00732 0.00000 0.00000 0.00000 - C 0.06323 2.49505 9.87294 -0.03364 0.01035 0.01450 499.89334 -599.98478 -927.88880 0.00655 0.00000 0.00000 0.00000 - C 2.83491 2.44366 10.09585 0.05634 0.01796 -0.02151 -507.07998 127.66674 271.09791 0.00029 0.00000 0.00000 0.00000 - C 0.75749 3.74383 9.94772 -0.01246 -0.01187 0.02849 1092.67752 -391.90283 483.77429 -0.01554 0.00000 0.00000 0.00000 - C 2.17827 3.67688 10.10798 -0.03289 0.02044 -0.01584 755.76890 -732.25517 385.04057 0.03113 0.00000 0.00000 0.00000 - C 4.28716 -0.01975 -0.04098 -0.08788 0.05119 -0.00486 303.34066 -804.83946 -517.68413 0.01566 0.00000 0.00000 0.00000 - C 7.06926 -0.07736 0.03130 -0.03066 -0.00456 -0.00165 769.09518 -37.28104 159.20996 0.01847 0.00000 0.00000 0.00000 - C 4.88562 1.25794 -0.13617 0.07275 -0.05037 0.02312 -1034.02649 620.17887 -429.92710 -0.01115 0.00000 0.00000 0.00000 - C 6.38793 1.12782 -0.12843 -0.07168 0.04406 0.02517 20.29123 -706.20916 -383.01513 -0.01379 0.00000 0.00000 0.00000 - C 4.35924 0.01371 10.09749 -0.05888 0.01486 -0.01020 1266.35966 -638.83836 587.24930 -0.00852 0.00000 0.00000 0.00000 - C 7.09810 -0.03507 10.00657 0.06003 -0.02044 0.00799 -552.41688 439.70709 213.03210 0.01290 0.00000 0.00000 0.00000 - C 5.06484 1.21612 9.94242 -0.05642 0.04622 -0.00221 1556.59382 -494.65897 -802.74224 0.00299 0.00000 0.00000 0.00000 - C 6.44691 1.16367 9.83874 -0.00524 0.03958 0.03186 221.04432 -476.91936 -356.02205 0.01234 0.00000 0.00000 0.00000 - C 4.19327 2.44609 0.05517 0.00357 0.04062 -0.01958 -902.87507 -638.63525 -355.05600 0.00287 0.00000 0.00000 0.00000 - C 7.02840 2.36982 0.05044 0.06609 -0.00240 -0.02861 -889.35578 -229.75342 -325.58103 0.01417 0.00000 0.00000 0.00000 - C 4.89996 3.70317 0.11887 0.06425 -0.06486 -0.00941 -824.98185 687.02930 764.66057 -0.00451 0.00000 0.00000 0.00000 - C 6.38202 3.56757 0.14501 -0.05475 0.06241 -0.01334 85.42546 -716.53073 1035.80420 -0.01195 0.00000 0.00000 0.00000 - C 4.29859 2.54502 9.91557 -0.00282 -0.08164 0.03308 -479.48033 932.45057 243.14661 -0.03789 0.00000 0.00000 0.00000 - C 7.14879 2.40526 10.01210 0.02520 0.00549 -0.02637 -166.40033 -7.12697 -529.79854 -0.00907 0.00000 0.00000 0.00000 - C 5.04809 3.72040 10.04179 -0.00660 -0.02697 0.00294 -302.79285 199.20249 325.38716 0.02994 0.00000 0.00000 0.00000 - C 6.47727 3.61532 10.11980 -0.03594 0.03410 -0.02294 -149.86874 -324.52831 550.55024 -0.00150 0.00000 0.00000 0.00000 -32 -time= 16.000 (fs) Energy= -186.44008 (Hartree) Temperature= 514.586 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.10937 0.05210 0.07151 0.10646 -0.05730 -0.01793 -1536.82218 309.77334 -4.81056 0.00553 0.00000 0.00000 0.00000 - C 2.78586 0.04607 -0.06831 0.04033 0.02429 0.01951 -734.45516 250.93209 328.84431 -0.01830 0.00000 0.00000 0.00000 - C 0.70594 1.22039 -0.09737 -0.05771 0.04178 0.01709 -39.10304 -266.89826 -29.25160 0.00007 0.00000 0.00000 0.00000 - C 2.07572 1.32888 0.04005 0.02831 -0.06591 -0.03368 -980.74500 982.10119 -1140.82881 0.00039 0.00000 0.00000 0.00000 - C 0.01998 0.06080 10.08246 -0.00052 -0.04002 -0.03825 573.54910 568.46014 -636.53606 -0.02071 0.00000 0.00000 0.00000 - C 2.83024 -0.00941 10.11662 0.06884 0.02395 -0.00025 -216.21982 39.55138 1150.74709 -0.03228 0.00000 0.00000 0.00000 - C 0.71973 1.27049 9.88009 0.02155 -0.01482 0.03068 1599.64599 412.07940 144.51786 0.02047 0.00000 0.00000 0.00000 - C 2.13077 1.25194 10.05760 0.00782 -0.04271 -0.01198 808.41937 1214.01586 -66.45689 0.00164 0.00000 0.00000 0.00000 - C -0.00977 2.48662 -0.13040 -0.04087 -0.05312 0.03162 354.26548 227.56623 -101.71763 -0.00380 0.00000 0.00000 0.00000 - C 2.79307 2.52505 -0.03607 -0.01126 0.00042 0.01258 340.34896 41.05418 530.69783 0.01448 0.00000 0.00000 0.00000 - C 0.63459 3.67967 0.02477 0.03063 0.06355 -0.00782 -792.48537 -394.48124 -56.68557 -0.01239 0.00000 0.00000 0.00000 - C 2.11184 3.77133 -0.03889 -0.04772 -0.03268 0.00484 422.00093 90.44428 -492.42718 0.00536 0.00000 0.00000 0.00000 - C 0.06708 2.48916 9.86377 -0.03372 0.01874 0.01707 384.50982 -589.05473 -917.35522 0.00516 0.00000 0.00000 0.00000 - C 2.83195 2.44577 10.09780 0.06933 0.01830 -0.02115 -295.63884 210.99301 194.68371 0.00652 0.00000 0.00000 0.00000 - C 0.76849 3.73920 9.95404 -0.02294 -0.00820 0.02503 1099.91131 -463.92417 631.50369 -0.01654 0.00000 0.00000 0.00000 - C 2.18485 3.67002 10.11137 -0.03791 0.03389 -0.01406 657.68790 -685.73538 338.98534 0.03512 0.00000 0.00000 0.00000 - C 4.28663 -0.02606 -0.04665 -0.09392 0.06474 -0.00368 -53.28770 -631.69751 -566.78888 0.01729 0.00000 0.00000 0.00000 - C 7.07608 -0.07795 0.03291 -0.05441 -0.00799 -0.00138 681.21698 -58.71191 161.03795 0.02281 0.00000 0.00000 0.00000 - C 4.87780 1.26234 -0.13972 0.07772 -0.06132 0.02222 -781.88588 440.33509 -355.31518 -0.01275 0.00000 0.00000 0.00000 - C 6.38510 1.12224 -0.13140 -0.07318 0.04907 0.02500 -283.11440 -557.90800 -297.14417 -0.01719 0.00000 0.00000 0.00000 - C 4.37010 0.00760 10.10325 -0.06735 0.02798 -0.01077 1085.98062 -610.91196 576.32672 -0.00799 0.00000 0.00000 0.00000 - C 7.09483 -0.03130 10.00916 0.06971 -0.02932 0.00765 -327.81609 377.08312 258.76420 0.01107 0.00000 0.00000 0.00000 - C 5.07887 1.21287 9.93386 -0.07340 0.04673 0.00206 1402.63067 -325.53841 -856.30967 -0.00127 0.00000 0.00000 0.00000 - C 6.44902 1.16032 9.83634 -0.00100 0.04641 0.02969 210.97526 -335.02726 -240.23033 0.02092 0.00000 0.00000 0.00000 - C 4.18390 2.44107 0.05059 0.01311 0.04861 -0.01576 -937.41785 -501.22544 -457.75327 0.00517 0.00000 0.00000 0.00000 - C 7.02182 2.36730 0.04579 0.06964 -0.00378 -0.02711 -657.56682 -252.58671 -465.02057 0.01528 0.00000 0.00000 0.00000 - C 4.89399 3.70766 0.12654 0.06872 -0.07689 -0.00992 -597.44128 449.32562 766.84566 -0.00652 0.00000 0.00000 0.00000 - C 6.38059 3.56266 0.15538 -0.05577 0.06662 -0.01540 -142.48162 -490.85765 1036.21810 -0.01543 0.00000 0.00000 0.00000 - C 4.29341 2.55138 9.91954 0.00268 -0.08903 0.03091 -517.87094 636.94692 397.13186 -0.04290 0.00000 0.00000 0.00000 - C 7.14811 2.40542 10.00539 0.02900 0.00518 -0.02602 -68.49234 15.82315 -670.96038 -0.01204 0.00000 0.00000 0.00000 - C 5.04462 3.72136 10.04535 -0.00079 -0.03324 0.00371 -347.48327 95.60916 355.83007 0.03724 0.00000 0.00000 0.00000 - C 6.47416 3.61334 10.12463 -0.03135 0.03609 -0.02457 -310.81476 -197.53551 483.45759 -0.00440 0.00000 0.00000 0.00000 -32 -time= 17.000 (fs) Energy= -186.42747 (Hartree) Temperature= 462.180 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.12113 0.05295 0.07070 0.12642 -0.05724 -0.01748 -1175.62607 84.32090 -81.45022 0.00804 0.00000 0.00000 0.00000 - C 2.77979 0.04976 -0.06400 0.04129 0.02247 0.01511 -606.74533 369.41889 431.66114 -0.01843 0.00000 0.00000 0.00000 - C 0.70307 1.21934 -0.09695 -0.06219 0.04327 0.01493 -287.20633 -104.98366 41.78697 -0.00050 0.00000 0.00000 0.00000 - C 2.06653 1.33648 0.02652 0.03555 -0.07221 -0.02852 -919.00919 760.30370 -1352.66317 0.00077 0.00000 0.00000 0.00000 - C 0.02604 0.06513 10.07409 0.00221 -0.04487 -0.03435 605.72000 432.13553 -837.57392 -0.02559 0.00000 0.00000 0.00000 - C 2.83088 -0.00797 10.12881 0.07241 0.02353 -0.00282 63.97014 143.92677 1218.71082 -0.03923 0.00000 0.00000 0.00000 - C 0.73760 1.27423 9.88293 0.00773 -0.01804 0.02747 1787.32594 373.67592 283.85627 0.02383 0.00000 0.00000 0.00000 - C 2.13967 1.26299 10.05638 0.00671 -0.05700 -0.00926 890.18131 1104.92679 -121.46479 0.00411 0.00000 0.00000 0.00000 - C -0.00776 2.48677 -0.13013 -0.04758 -0.05583 0.03039 201.45465 14.98023 26.85915 -0.00160 0.00000 0.00000 0.00000 - C 2.79620 2.52550 -0.02991 -0.02305 0.00213 0.00785 312.79201 45.29625 616.10621 0.01725 0.00000 0.00000 0.00000 - C 0.62750 3.67819 0.02384 0.03685 0.06669 -0.00795 -709.55940 -147.50509 -93.35843 -0.01502 0.00000 0.00000 0.00000 - C 2.11428 3.77089 -0.04390 -0.05339 -0.02992 0.00786 244.08614 -43.31013 -501.32762 0.00276 0.00000 0.00000 0.00000 - C 0.06972 2.48371 9.85477 -0.03100 0.02510 0.01975 263.96324 -544.55961 -899.68466 0.00344 0.00000 0.00000 0.00000 - C 2.83177 2.44879 10.09896 0.07872 0.01767 -0.02048 -18.13462 301.55950 116.28994 0.01244 0.00000 0.00000 0.00000 - C 0.77918 3.73393 9.96180 -0.03320 -0.00450 0.02063 1068.17595 -526.65823 775.96007 -0.01659 0.00000 0.00000 0.00000 - C 2.19020 3.66420 10.11437 -0.04003 0.04669 -0.01186 535.68969 -582.52905 299.46628 0.03759 0.00000 0.00000 0.00000 - C 4.28206 -0.03000 -0.05281 -0.09374 0.07127 -0.00135 -456.45973 -393.89268 -616.45062 0.01771 0.00000 0.00000 0.00000 - C 7.08098 -0.07891 0.03456 -0.07590 -0.00947 -0.00113 490.35134 -96.26730 164.82748 0.02594 0.00000 0.00000 0.00000 - C 4.87283 1.26440 -0.14254 0.07774 -0.06768 0.02148 -497.80247 205.59037 -281.98121 -0.01346 0.00000 0.00000 0.00000 - C 6.37898 1.11842 -0.13349 -0.07016 0.05143 0.02485 -611.74559 -382.40674 -208.48657 -0.01950 0.00000 0.00000 0.00000 - C 4.37875 0.00231 10.10890 -0.07321 0.03956 -0.01140 864.28092 -528.39413 565.03100 -0.00745 0.00000 0.00000 0.00000 - C 7.09432 -0.02855 10.01223 0.07507 -0.03507 0.00662 -50.61171 274.85096 306.87323 0.00895 0.00000 0.00000 0.00000 - C 5.09061 1.21140 9.92487 -0.08788 0.04495 0.00674 1174.17691 -146.05072 -898.86432 -0.00509 0.00000 0.00000 0.00000 - C 6.45121 1.15874 9.83506 0.00381 0.05042 0.02746 219.36440 -157.49513 -128.18999 0.02818 0.00000 0.00000 0.00000 - C 4.17452 2.43783 0.04507 0.02499 0.05239 -0.01195 -937.79738 -324.27586 -552.32321 0.00740 0.00000 0.00000 0.00000 - C 7.01782 2.36446 0.03971 0.06863 -0.00225 -0.02463 -400.44261 -283.83947 -608.36886 0.01529 0.00000 0.00000 0.00000 - C 4.89058 3.70915 0.13425 0.06745 -0.08108 -0.01135 -340.61378 148.84843 770.59383 -0.00856 0.00000 0.00000 0.00000 - C 6.37671 3.56030 0.16570 -0.05271 0.06603 -0.01788 -388.50815 -236.59928 1032.79688 -0.01809 0.00000 0.00000 0.00000 - C 4.28804 2.55434 9.92507 0.00911 -0.09256 0.02817 -537.52974 295.99903 552.57273 -0.04612 0.00000 0.00000 0.00000 - C 7.14862 2.40581 9.99717 0.03031 0.00605 -0.02492 50.91077 38.84570 -822.00604 -0.01421 0.00000 0.00000 0.00000 - C 5.04090 3.72095 10.04928 0.00388 -0.03806 0.00434 -371.67251 -40.22010 392.95605 0.04308 0.00000 0.00000 0.00000 - C 6.46953 3.61279 10.12871 -0.02464 0.03598 -0.02619 -462.97881 -55.69180 407.84559 -0.00737 0.00000 0.00000 0.00000 -32 -time= 18.000 (fs) Energy= -186.42516 (Hartree) Temperature= 469.498 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.12825 0.05140 0.06908 0.13649 -0.05525 -0.01722 -712.70285 -154.55506 -161.42343 0.00990 0.00000 0.00000 0.00000 - C 2.77509 0.05466 -0.05875 0.03928 0.01796 0.01011 -470.14631 489.51815 524.38263 -0.01732 0.00000 0.00000 0.00000 - C 0.69735 1.22007 -0.09587 -0.06192 0.04203 0.01283 -571.53091 72.92436 108.23854 -0.00034 0.00000 0.00000 0.00000 - C 2.05826 1.34150 0.01089 0.04067 -0.07507 -0.02301 -827.33093 501.72493 -1562.87641 0.00056 0.00000 0.00000 0.00000 - C 0.03258 0.06781 10.06370 0.00592 -0.04805 -0.02940 654.70470 268.82284 -1039.01495 -0.02922 0.00000 0.00000 0.00000 - C 2.83466 -0.00544 10.14167 0.07285 0.02164 -0.00576 377.27830 253.82668 1286.29797 -0.04481 0.00000 0.00000 0.00000 - C 0.75697 1.27744 9.88712 -0.00826 -0.02043 0.02349 1937.11353 321.10923 419.66710 0.02598 0.00000 0.00000 0.00000 - C 2.14944 1.27233 10.05469 0.00733 -0.06773 -0.00610 976.99003 933.77292 -168.96545 0.00671 0.00000 0.00000 0.00000 - C -0.00764 2.48454 -0.12855 -0.05230 -0.05347 0.02914 11.45503 -222.40672 158.36696 0.00060 0.00000 0.00000 0.00000 - C 2.79855 2.52608 -0.02301 -0.03474 0.00266 0.00275 234.79827 57.34980 689.86714 0.01990 0.00000 0.00000 0.00000 - C 0.62151 3.67947 0.02250 0.04119 0.06429 -0.00843 -598.61791 127.60911 -133.40396 -0.01714 0.00000 0.00000 0.00000 - C 2.11460 3.76916 -0.04891 -0.05624 -0.02450 0.01104 32.05193 -173.85186 -500.53702 -0.00024 0.00000 0.00000 0.00000 - C 0.07120 2.47898 9.84603 -0.02558 0.02900 0.02255 148.83934 -472.96084 -874.17100 0.00140 0.00000 0.00000 0.00000 - C 2.83494 2.45275 10.09932 0.08304 0.01594 -0.01946 316.77589 396.72319 36.44379 0.01768 0.00000 0.00000 0.00000 - C 0.78914 3.72813 9.97095 -0.04272 -0.00069 0.01545 996.19725 -580.27970 914.76308 -0.01554 0.00000 0.00000 0.00000 - C 2.19420 3.65998 10.11705 -0.03878 0.05753 -0.00926 399.78070 -421.23983 268.37408 0.03839 0.00000 0.00000 0.00000 - C 4.27320 -0.03116 -0.05944 -0.08689 0.06974 0.00244 -886.56049 -115.31820 -662.53118 0.01669 0.00000 0.00000 0.00000 - C 7.08296 -0.08034 0.03627 -0.09127 -0.00862 -0.00074 198.32605 -142.96852 170.74797 0.02730 0.00000 0.00000 0.00000 - C 4.87084 1.26370 -0.14463 0.07237 -0.06858 0.02093 -198.45647 -69.90277 -208.72747 -0.01307 0.00000 0.00000 0.00000 - C 6.36947 1.11654 -0.13465 -0.06245 0.05100 0.02467 -951.31605 -187.79454 -116.03242 -0.02014 0.00000 0.00000 0.00000 - C 4.38483 -0.00163 10.11443 -0.07614 0.04805 -0.01213 608.17551 -394.00572 553.26276 -0.00686 0.00000 0.00000 0.00000 - C 7.09699 -0.02712 10.01578 0.07564 -0.03681 0.00476 266.57692 143.10163 355.18815 0.00655 0.00000 0.00000 0.00000 - C 5.09936 1.21177 9.91558 -0.09847 0.04134 0.01158 875.66053 36.35796 -928.86818 -0.00830 0.00000 0.00000 0.00000 - C 6.45371 1.15922 9.83487 0.00836 0.05084 0.02538 249.92725 47.49962 -19.33548 0.03363 0.00000 0.00000 0.00000 - C 4.16560 2.43661 0.03867 0.03854 0.05163 -0.00833 -892.41942 -121.76627 -639.46775 0.00937 0.00000 0.00000 0.00000 - C 7.01648 2.36134 0.03217 0.06321 0.00208 -0.02106 -133.61089 -311.97444 -753.28983 0.01406 0.00000 0.00000 0.00000 - C 4.88984 3.70728 0.14197 0.05989 -0.07660 -0.01405 -74.89539 -187.58975 772.48165 -0.01061 0.00000 0.00000 0.00000 - C 6.37032 3.56060 0.17594 -0.04567 0.06074 -0.02085 -638.96966 29.90031 1023.95570 -0.01952 0.00000 0.00000 0.00000 - C 4.28270 2.55355 9.93216 0.01684 -0.09227 0.02487 -533.80680 -79.83975 708.93661 -0.04716 0.00000 0.00000 0.00000 - C 7.15045 2.40648 9.98735 0.02909 0.00805 -0.02302 183.62051 67.21339 -982.13275 -0.01532 0.00000 0.00000 0.00000 - C 5.03710 3.71890 10.05365 0.00687 -0.04033 0.00486 -379.42856 -205.32613 437.13741 0.04703 0.00000 0.00000 0.00000 - C 6.46355 3.61373 10.13194 -0.01595 0.03377 -0.02779 -598.47908 94.32599 322.66574 -0.01017 0.00000 0.00000 0.00000 -32 -time= 19.000 (fs) Energy= -186.43414 (Hartree) Temperature= 561.595 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.13004 0.04738 0.06662 0.13346 -0.05151 -0.01710 -178.81006 -401.97142 -246.56021 0.01064 0.00000 0.00000 0.00000 - C 2.77174 0.06067 -0.05271 0.03433 0.01100 0.00464 -335.25266 600.98481 604.69350 -0.01498 0.00000 0.00000 0.00000 - C 0.68858 1.22265 -0.09416 -0.05618 0.03792 0.01075 -877.00089 258.02230 170.76235 0.00075 0.00000 0.00000 0.00000 - C 2.05114 1.34366 -0.00683 0.04302 -0.07432 -0.01709 -711.74105 215.86478 -1771.85803 -0.00038 0.00000 0.00000 0.00000 - C 0.03985 0.06864 10.05132 0.01012 -0.04950 -0.02338 726.28418 82.13881 -1238.33496 -0.03149 0.00000 0.00000 0.00000 - C 2.84181 -0.00179 10.15520 0.07006 0.01847 -0.00912 715.74495 364.39353 1352.48190 -0.04858 0.00000 0.00000 0.00000 - C 0.77736 1.28000 9.89262 -0.02569 -0.02200 0.01873 2038.62047 256.35831 549.85977 0.02679 0.00000 0.00000 0.00000 - C 2.16021 1.27942 10.05262 0.00972 -0.07371 -0.00259 1077.36126 709.86042 -207.06869 0.00925 0.00000 0.00000 0.00000 - C -0.00976 2.47987 -0.12561 -0.05489 -0.04554 0.02783 -211.61884 -466.99795 294.27510 0.00262 0.00000 0.00000 0.00000 - C 2.79957 2.52681 -0.01551 -0.04508 0.00187 -0.00264 102.63634 72.79048 750.37129 0.02223 0.00000 0.00000 0.00000 - C 0.61687 3.68359 0.02071 0.04353 0.05607 -0.00927 -464.64074 411.85969 -178.95945 -0.01850 0.00000 0.00000 0.00000 - C 2.11254 3.76625 -0.05380 -0.05637 -0.01686 0.01435 -206.44622 -290.99638 -488.66558 -0.00338 0.00000 0.00000 0.00000 - C 0.07170 2.47516 9.83764 -0.01767 0.03030 0.02544 49.82939 -382.22505 -839.46433 -0.00090 0.00000 0.00000 0.00000 - C 2.84188 2.45768 10.09888 0.08087 0.01308 -0.01812 694.60107 493.01013 -44.31487 0.02194 0.00000 0.00000 0.00000 - C 0.79797 3.72188 9.98140 -0.05092 0.00324 0.00959 883.69016 -624.20985 1045.51158 -0.01338 0.00000 0.00000 0.00000 - C 2.19682 3.65794 10.11953 -0.03394 0.06505 -0.00635 262.00315 -204.71443 247.67762 0.03734 0.00000 0.00000 0.00000 - C 4.25999 -0.02940 -0.06643 -0.07340 0.06070 0.00769 -1321.17591 175.08382 -698.94400 0.01418 0.00000 0.00000 0.00000 - C 7.08118 -0.08224 0.03807 -0.09714 -0.00539 -0.00021 -178.35705 -189.95449 179.60476 0.02638 0.00000 0.00000 0.00000 - C 4.87181 1.26001 -0.14597 0.06129 -0.06385 0.02051 97.26329 -368.39375 -133.90161 -0.01137 0.00000 0.00000 0.00000 - C 6.35661 1.11672 -0.13484 -0.04991 0.04769 0.02441 -1285.89815 17.25725 -18.64897 -0.01869 0.00000 0.00000 0.00000 - C 4.38808 -0.00379 10.11984 -0.07576 0.05216 -0.01291 325.21232 -216.16290 540.40190 -0.00617 0.00000 0.00000 0.00000 - C 7.10308 -0.02717 10.01979 0.07125 -0.03412 0.00205 609.17348 -4.35828 400.62211 0.00394 0.00000 0.00000 0.00000 - C 5.10452 1.21393 9.90613 -0.10375 0.03627 0.01648 515.98138 215.91573 -944.94647 -0.01091 0.00000 0.00000 0.00000 - C 6.45675 1.16190 9.83575 0.01170 0.04735 0.02349 303.34293 268.50426 87.88766 0.03687 0.00000 0.00000 0.00000 - C 4.15769 2.43752 0.03147 0.05243 0.04651 -0.00499 -790.54646 90.65391 -720.34465 0.01082 0.00000 0.00000 0.00000 - C 7.01776 2.35809 0.02321 0.05369 0.00855 -0.01634 127.51979 -325.10603 -896.68689 0.01151 0.00000 0.00000 0.00000 - C 4.89160 3.70199 0.14964 0.04619 -0.06433 -0.01804 176.13945 -528.72570 766.88687 -0.01246 0.00000 0.00000 0.00000 - C 6.36152 3.56352 0.18601 -0.03494 0.05152 -0.02439 -879.63002 292.02752 1007.01505 -0.01938 0.00000 0.00000 0.00000 - C 4.27771 2.54874 9.94081 0.02611 -0.08809 0.02101 -499.44952 -480.45985 865.47252 -0.04560 0.00000 0.00000 0.00000 - C 7.15366 2.40754 9.97585 0.02552 0.01092 -0.02025 321.10258 106.44203 -1150.10178 -0.01514 0.00000 0.00000 0.00000 - C 5.03334 3.71498 10.05854 0.00805 -0.03915 0.00523 -376.85332 -392.45427 488.78344 0.04861 0.00000 0.00000 0.00000 - C 6.45646 3.61618 10.13420 -0.00561 0.02964 -0.02930 -709.08527 245.56258 226.49308 -0.01257 0.00000 0.00000 0.00000 -32 -time= 20.000 (fs) Energy= -186.45209 (Hartree) Temperature= 747.461 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.12624 0.04085 0.06323 0.11623 -0.04555 -0.01706 380.26402 -653.08269 -338.42838 0.01009 0.00000 0.00000 0.00000 - C 2.76961 0.06760 -0.04601 0.02636 0.00226 -0.00128 -213.17629 693.29238 669.96081 -0.01156 0.00000 0.00000 0.00000 - C 0.67675 1.22705 -0.09186 -0.04469 0.03037 0.00866 -1183.82065 440.05854 229.67251 0.00277 0.00000 0.00000 0.00000 - C 2.04534 1.34279 -0.02661 0.04220 -0.06979 -0.01059 -580.60873 -86.71885 -1978.12321 -0.00205 0.00000 0.00000 0.00000 - C 0.04809 0.06739 10.03700 0.01429 -0.04922 -0.01644 824.16423 -124.02018 -1431.57640 -0.03228 0.00000 0.00000 0.00000 - C 2.85251 0.00292 10.16934 0.06385 0.01434 -0.01283 1069.98309 470.96389 1414.81335 -0.05012 0.00000 0.00000 0.00000 - C 0.79817 1.28182 9.89934 -0.04346 -0.02292 0.01324 2081.37805 181.22712 671.42958 0.02611 0.00000 0.00000 0.00000 - C 2.17221 1.28389 10.05029 0.01356 -0.07418 0.00117 1199.87419 446.93596 -233.73268 0.01149 0.00000 0.00000 0.00000 - C -0.01439 2.47290 -0.12125 -0.05527 -0.03227 0.02633 -462.95303 -697.36649 435.72648 0.00434 0.00000 0.00000 0.00000 - C 2.79874 2.52767 -0.00756 -0.05239 -0.00023 -0.00826 -83.03342 86.27505 795.34458 0.02376 0.00000 0.00000 0.00000 - C 0.61374 3.69042 0.01839 0.04417 0.04218 -0.01029 -312.78225 683.29212 -232.16114 -0.01879 0.00000 0.00000 0.00000 - C 2.10790 3.76239 -0.05843 -0.05395 -0.00768 0.01769 -463.73984 -385.13090 -463.77607 -0.00638 0.00000 0.00000 0.00000 - C 0.07148 2.47235 9.82970 -0.00764 0.02913 0.02843 -22.24435 -280.92220 -793.33821 -0.00326 0.00000 0.00000 0.00000 - C 2.85282 2.46355 10.09763 0.07109 0.00915 -0.01637 1093.59347 586.12660 -125.40192 0.02513 0.00000 0.00000 0.00000 - C 0.80529 3.71531 9.99305 -0.05709 0.00726 0.00330 731.57662 -657.14501 1165.08987 -0.01020 0.00000 0.00000 0.00000 - C 2.19818 3.65853 10.12192 -0.02549 0.06810 -0.00323 136.06070 58.97735 239.01695 0.03426 0.00000 0.00000 0.00000 - C 4.24263 -0.02492 -0.07361 -0.05398 0.04622 0.01411 -1735.17487 448.60552 -718.43177 0.01033 0.00000 0.00000 0.00000 - C 7.07510 -0.08451 0.03999 -0.09216 -0.00008 0.00048 -608.47288 -227.33659 192.18162 0.02289 0.00000 0.00000 0.00000 - C 4.87549 1.25332 -0.14653 0.04442 -0.05391 0.02002 367.48260 -669.92720 -55.97435 -0.00814 0.00000 0.00000 0.00000 - C 6.34064 1.11895 -0.13399 -0.03222 0.04167 0.02404 -1596.50294 223.12106 84.66150 -0.01511 0.00000 0.00000 0.00000 - C 4.38833 -0.00388 10.12509 -0.07170 0.05118 -0.01373 24.61915 -8.64432 525.55293 -0.00536 0.00000 0.00000 0.00000 - C 7.11268 -0.02868 10.02418 0.06212 -0.02725 -0.00147 960.48967 -151.04168 439.46062 0.00123 0.00000 0.00000 0.00000 - C 5.10562 1.21780 9.89668 -0.10270 0.02984 0.02137 109.65002 387.69691 -945.18856 -0.01306 0.00000 0.00000 0.00000 - C 6.46051 1.16682 9.83770 0.01296 0.04020 0.02185 376.29199 491.77172 195.23234 0.03763 0.00000 0.00000 0.00000 - C 4.15144 2.44049 0.02351 0.06449 0.03770 -0.00188 -624.96109 296.96274 -795.81348 0.01147 0.00000 0.00000 0.00000 - C 7.02143 2.35496 0.01287 0.04042 0.01608 -0.01052 367.38563 -312.81402 -1034.06541 0.00764 0.00000 0.00000 0.00000 - C 4.89547 3.69355 0.15711 0.02734 -0.04642 -0.02298 387.48995 -844.32836 747.04854 -0.01369 0.00000 0.00000 0.00000 - C 6.35056 3.56887 0.19579 -0.02091 0.03946 -0.02833 -1095.54325 534.93455 977.93149 -0.01756 0.00000 0.00000 0.00000 - C 4.27346 2.53980 9.95102 0.03703 -0.08001 0.01663 -424.92460 -894.39098 1020.54089 -0.04109 0.00000 0.00000 0.00000 - C 7.15821 2.40916 9.96262 0.01985 0.01427 -0.01661 454.64484 161.29961 -1323.29282 -0.01350 0.00000 0.00000 0.00000 - C 5.02963 3.70908 10.06402 0.00746 -0.03404 0.00556 -370.63161 -589.82241 547.86626 0.04742 0.00000 0.00000 0.00000 - C 6.44859 3.62010 10.13538 0.00591 0.02408 -0.03069 -786.37839 391.15076 117.77409 -0.01439 0.00000 0.00000 0.00000 -32 -time= 21.000 (fs) Energy= -186.47355 (Hartree) Temperature= 1013.609 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.11715 0.03186 0.05885 0.08648 -0.03630 -0.01677 908.93240 -899.35076 -437.98785 0.00849 0.00000 0.00000 0.00000 - C 2.76844 0.07517 -0.03884 0.01546 -0.00772 -0.00739 -116.50186 756.75240 716.39412 -0.00726 0.00000 0.00000 0.00000 - C 0.66207 1.23309 -0.08902 -0.02782 0.01899 0.00637 -1467.59300 604.63629 284.63250 0.00546 0.00000 0.00000 0.00000 - C 2.04089 1.33886 -0.04838 0.03796 -0.06134 -0.00324 -444.42887 -393.16769 -2177.05475 -0.00438 0.00000 0.00000 0.00000 - C 0.05758 0.06394 10.02087 0.01782 -0.04707 -0.00873 949.46492 -345.02487 -1613.25889 -0.03150 0.00000 0.00000 0.00000 - C 2.86679 0.00861 10.18404 0.05394 0.00950 -0.01674 1427.17520 569.10191 1469.39782 -0.04895 0.00000 0.00000 0.00000 - C 0.81873 1.28279 9.90714 -0.05993 -0.02335 0.00719 2056.15543 96.85183 780.34443 0.02380 0.00000 0.00000 0.00000 - C 2.18572 1.28552 10.04782 0.01786 -0.06896 0.00493 1351.15026 162.98954 -246.87016 0.01316 0.00000 0.00000 0.00000 - C -0.02175 2.46400 -0.11542 -0.05351 -0.01452 0.02438 -736.24985 -890.02163 582.55454 0.00574 0.00000 0.00000 0.00000 - C 2.79560 2.52859 0.00066 -0.05515 -0.00354 -0.01415 -314.47936 91.98648 821.51721 0.02389 0.00000 0.00000 0.00000 - C 0.61226 3.69960 0.01545 0.04356 0.02329 -0.01130 -147.35882 917.44414 -294.40446 -0.01769 0.00000 0.00000 0.00000 - C 2.10059 3.75791 -0.06267 -0.04899 0.00200 0.02092 -731.42482 -447.99580 -423.80426 -0.00898 0.00000 0.00000 0.00000 - C 0.07091 2.47057 9.82238 0.00381 0.02586 0.03138 -56.80322 -177.58837 -732.80232 -0.00545 0.00000 0.00000 0.00000 - C 2.86766 2.47025 10.09557 0.05322 0.00440 -0.01424 1483.69717 670.88971 -205.46093 0.02728 0.00000 0.00000 0.00000 - C 0.81072 3.70854 10.00575 -0.06038 0.01126 -0.00328 543.11329 -676.90576 1269.56972 -0.00620 0.00000 0.00000 0.00000 - C 2.19855 3.66209 10.12435 -0.01390 0.06613 -0.00001 37.13888 356.04715 243.62202 0.02896 0.00000 0.00000 0.00000 - C 4.22162 -0.01810 -0.08075 -0.02972 0.02894 0.02094 -2101.62146 681.93022 -713.61408 0.00542 0.00000 0.00000 0.00000 - C 7.06458 -0.08697 0.04208 -0.07749 0.00663 0.00111 -1051.47321 -245.29977 209.09653 0.01685 0.00000 0.00000 0.00000 - C 4.88136 1.24378 -0.14627 0.02191 -0.03968 0.01918 586.74519 -953.41242 25.62008 -0.00336 0.00000 0.00000 0.00000 - C 6.32206 1.12314 -0.13204 -0.00937 0.03341 0.02335 -1858.71256 419.39081 194.43990 -0.00980 0.00000 0.00000 0.00000 - C 4.38551 -0.00177 10.13017 -0.06362 0.04509 -0.01451 -281.43746 210.49505 507.30785 -0.00434 0.00000 0.00000 0.00000 - C 7.12570 -0.03147 10.02885 0.04893 -0.01705 -0.00566 1301.75769 -279.77703 467.18295 -0.00144 0.00000 0.00000 0.00000 - C 5.10239 1.22326 9.88741 -0.09476 0.02194 0.02615 -322.92556 545.92934 -926.74478 -0.01495 0.00000 0.00000 0.00000 - C 6.46512 1.17384 9.84074 0.01157 0.03003 0.02022 461.13063 702.56064 304.16659 0.03579 0.00000 0.00000 0.00000 - C 4.14748 2.44531 0.01486 0.07227 0.02611 0.00105 -396.46175 481.90542 -865.66639 0.01111 0.00000 0.00000 0.00000 - C 7.02712 2.35228 0.00127 0.02366 0.02348 -0.00367 569.45085 -268.00120 -1159.48265 0.00257 0.00000 0.00000 0.00000 - C 4.90082 3.68245 0.16417 0.00486 -0.02567 -0.02820 534.93456 -1109.15889 706.23976 -0.01388 0.00000 0.00000 0.00000 - C 6.33786 3.57633 0.20511 -0.00414 0.02585 -0.03241 -1270.31243 745.89687 932.06378 -0.01420 0.00000 0.00000 0.00000 - C 4.27047 2.52672 9.96273 0.04946 -0.06793 0.01173 -298.87540 -1307.36595 1171.06258 -0.03340 0.00000 0.00000 0.00000 - C 7.16396 2.41151 9.94765 0.01244 0.01760 -0.01214 575.14740 235.11853 -1497.30244 -0.01038 0.00000 0.00000 0.00000 - C 5.02596 3.70126 10.07016 0.00573 -0.02517 0.00582 -367.33270 -781.74764 614.20650 0.04313 0.00000 0.00000 0.00000 - C 6.44037 3.62535 10.13533 0.01797 0.01764 -0.03191 -822.00154 524.89147 -4.96491 -0.01550 0.00000 0.00000 0.00000 -32 -time= 22.000 (fs) Energy= -186.49106 (Hartree) Temperature= 1322.154 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.10364 0.02061 0.05341 0.04820 -0.02247 -0.01594 1350.69865 -1124.85083 -543.98503 0.00635 0.00000 0.00000 0.00000 - C 2.76785 0.08299 -0.03144 0.00175 -0.01827 -0.01351 -59.13001 782.23580 740.09144 -0.00220 0.00000 0.00000 0.00000 - C 0.64506 1.24042 -0.08568 -0.00662 0.00354 0.00369 -1700.71737 733.02334 333.99014 0.00837 0.00000 0.00000 0.00000 - C 2.03774 1.33199 -0.07197 0.03046 -0.04891 0.00502 -315.84971 -687.00335 -2359.58881 -0.00721 0.00000 0.00000 0.00000 - C 0.06858 0.05821 10.00311 0.02000 -0.04294 -0.00042 1099.48486 -573.87755 -1775.71179 -0.02910 0.00000 0.00000 0.00000 - C 2.88448 0.01515 10.19915 0.03983 0.00416 -0.02061 1769.32738 654.00543 1511.24995 -0.04464 0.00000 0.00000 0.00000 - C 0.83831 1.28283 9.91586 -0.07337 -0.02358 0.00084 1957.96997 4.07731 871.61328 0.01975 0.00000 0.00000 0.00000 - C 2.20104 1.28432 10.04537 0.02105 -0.05850 0.00847 1532.47517 -120.54279 -244.86553 0.01400 0.00000 0.00000 0.00000 - C -0.03198 2.45379 -0.10810 -0.04936 0.00628 0.02175 -1023.06817 -1021.29564 732.31261 0.00692 0.00000 0.00000 0.00000 - C 2.78984 2.52943 0.00890 -0.05238 -0.00764 -0.02031 -575.69113 83.92010 824.32035 0.02201 0.00000 0.00000 0.00000 - C 0.61255 3.71048 0.01179 0.04204 0.00030 -0.01199 28.28161 1088.52108 -365.76690 -0.01495 0.00000 0.00000 0.00000 - C 2.09060 3.75317 -0.06634 -0.04137 0.01110 0.02392 -998.47813 -474.08277 -366.81353 -0.01097 0.00000 0.00000 0.00000 - C 0.07046 2.46977 9.81583 0.01583 0.02089 0.03418 -44.87166 -80.24957 -654.83136 -0.00716 0.00000 0.00000 0.00000 - C 2.88593 2.47767 10.09275 0.02778 -0.00078 -0.01166 1827.11286 741.75803 -282.57715 0.02841 0.00000 0.00000 0.00000 - C 0.81398 3.70173 10.01928 -0.05988 0.01508 -0.01003 325.85640 -680.94450 1353.72865 -0.00170 0.00000 0.00000 0.00000 - C 2.19836 3.66876 10.12698 -0.00018 0.05921 0.00310 -19.70807 667.63836 262.38746 0.02137 0.00000 0.00000 0.00000 - C 4.19770 -0.00951 -0.08754 -0.00203 0.01120 0.02747 -2392.01649 859.03559 -678.99466 -0.00007 0.00000 0.00000 0.00000 - C 7.04992 -0.08933 0.04438 -0.05620 0.01383 0.00154 -1465.67490 -235.80209 230.01984 0.00877 0.00000 0.00000 0.00000 - C 4.88862 1.23180 -0.14517 -0.00543 -0.02245 0.01788 726.24901 -1197.63290 109.92365 0.00271 0.00000 0.00000 0.00000 - C 6.30163 1.12909 -0.12895 0.01838 0.02341 0.02226 -2042.91463 595.38862 309.74017 -0.00347 0.00000 0.00000 0.00000 - C 4.37975 0.00243 10.13501 -0.05125 0.03460 -0.01524 -576.48347 420.44111 484.21500 -0.00303 0.00000 0.00000 0.00000 - C 7.14183 -0.03522 10.03364 0.03266 -0.00470 -0.01019 1612.66090 -374.65637 479.00220 -0.00397 0.00000 0.00000 0.00000 - C 5.09484 1.23009 9.87855 -0.08001 0.01226 0.03083 -754.89671 682.44524 -886.25203 -0.01681 0.00000 0.00000 0.00000 - C 6.47059 1.18270 9.84488 0.00766 0.01799 0.01841 546.50576 885.96847 414.48665 0.03144 0.00000 0.00000 0.00000 - C 4.14631 2.45162 0.00557 0.07359 0.01274 0.00389 -116.78467 631.38959 -928.25773 0.00966 0.00000 0.00000 0.00000 - C 7.03428 2.35040 -0.01138 0.00386 0.02983 0.00387 715.15319 -187.91409 -1265.09916 -0.00339 0.00000 0.00000 0.00000 - C 4.90679 3.66940 0.17057 -0.01918 -0.00454 -0.03297 597.22240 -1305.26507 639.76535 -0.01280 0.00000 0.00000 0.00000 - C 6.32400 3.58547 0.21376 0.01435 0.01196 -0.03631 -1386.48753 914.71083 864.98695 -0.00973 0.00000 0.00000 0.00000 - C 4.26937 2.50972 9.97585 0.06263 -0.05174 0.00657 -109.63638 -1700.30312 1312.07506 -0.02244 0.00000 0.00000 0.00000 - C 7.17069 2.41480 9.93099 0.00378 0.02041 -0.00709 673.07785 328.94790 -1665.45090 -0.00595 0.00000 0.00000 0.00000 - C 5.02224 3.69176 10.07703 0.00382 -0.01334 0.00599 -371.16471 -950.37769 686.72960 0.03564 0.00000 0.00000 0.00000 - C 6.43229 3.63176 10.13391 0.02975 0.01092 -0.03290 -808.50227 641.29154 -142.44378 -0.01583 0.00000 0.00000 0.00000 -32 -time= 23.000 (fs) Energy= -186.49725 (Hartree) Temperature= 1616.224 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.08707 0.00756 0.04688 0.00616 -0.00322 -0.01438 1657.69067 -1304.74620 -652.80274 0.00418 0.00000 0.00000 0.00000 - C 2.76729 0.09061 -0.02407 -0.01421 -0.02896 -0.01929 -56.05339 761.99772 737.06692 0.00344 0.00000 0.00000 0.00000 - C 0.62651 1.24845 -0.08193 0.01706 -0.01545 0.00045 -1855.44023 802.66821 374.54462 0.01085 0.00000 0.00000 0.00000 - C 2.03565 1.32251 -0.09711 0.02021 -0.03267 0.01404 -208.73450 -947.73395 -2513.38208 -0.01036 0.00000 0.00000 0.00000 - C 0.08125 0.05020 9.98402 0.02010 -0.03665 0.00829 1266.88142 -800.63496 -1909.47504 -0.02514 0.00000 0.00000 0.00000 - C 2.90519 0.02235 10.21450 0.02114 -0.00148 -0.02420 2071.50114 720.44060 1535.06317 -0.03694 0.00000 0.00000 0.00000 - C 0.85620 1.28186 9.92526 -0.08203 -0.02371 -0.00557 1788.74808 -96.71830 939.86834 0.01399 0.00000 0.00000 0.00000 - C 2.21841 1.28052 10.04310 0.02131 -0.04373 0.01152 1736.56144 -380.32352 -226.80093 0.01390 0.00000 0.00000 0.00000 - C -0.04509 2.44309 -0.09930 -0.04225 0.02829 0.01831 -1310.71761 -1070.18486 879.89744 0.00797 0.00000 0.00000 0.00000 - C 2.78141 2.53000 0.01688 -0.04414 -0.01211 -0.02683 -843.07031 57.42154 798.38675 0.01772 0.00000 0.00000 0.00000 - C 0.61465 3.72219 0.00735 0.03957 -0.02558 -0.01214 210.62680 1170.68604 -444.42004 -0.01031 0.00000 0.00000 0.00000 - C 2.07810 3.74856 -0.06926 -0.03071 0.01853 0.02647 -1250.07337 -461.69995 -291.55087 -0.01223 0.00000 0.00000 0.00000 - C 0.07066 2.46980 9.81026 0.02731 0.01465 0.03665 19.64920 3.39317 -556.98037 -0.00822 0.00000 0.00000 0.00000 - C 2.90675 2.48561 10.08921 -0.00309 -0.00601 -0.00869 2081.94265 793.53138 -353.64473 0.02842 0.00000 0.00000 0.00000 - C 0.81491 3.69507 10.03340 -0.05478 0.01845 -0.01673 93.25133 -666.84598 1411.20840 0.00302 0.00000 0.00000 0.00000 - C 2.19814 3.67847 10.12993 0.01414 0.04795 0.00600 -21.97769 971.13146 295.11690 0.01172 0.00000 0.00000 0.00000 - C 4.17191 0.00020 -0.09365 0.02751 -0.00543 0.03304 -2578.39735 970.87198 -611.69736 -0.00555 0.00000 0.00000 0.00000 - C 7.03177 -0.09126 0.04692 -0.03213 0.02074 0.00162 -1815.56550 -193.97466 253.63155 -0.00046 0.00000 0.00000 0.00000 - C 4.89619 1.21798 -0.14322 -0.03597 -0.00374 0.01597 756.89836 -1382.85332 194.68005 0.00940 0.00000 0.00000 0.00000 - C 6.28047 1.13649 -0.12467 0.04974 0.01244 0.02089 -2115.86035 740.01950 428.13358 0.00304 0.00000 0.00000 0.00000 - C 4.37136 0.00843 10.13956 -0.03426 0.02097 -0.01587 -839.06718 600.06560 454.77489 -0.00136 0.00000 0.00000 0.00000 - C 7.16055 -0.03945 10.03835 0.01451 0.00845 -0.01480 1872.46347 -422.60642 470.79572 -0.00633 0.00000 0.00000 0.00000 - C 5.08330 1.23795 9.87035 -0.05906 0.00026 0.03524 -1154.07650 785.73064 -819.93773 -0.01884 0.00000 0.00000 0.00000 - C 6.47678 1.19299 9.85013 0.00198 0.00522 0.01616 619.90400 1028.92012 524.14037 0.02489 0.00000 0.00000 0.00000 - C 4.14821 2.45895 -0.00423 0.06723 -0.00167 0.00682 190.08911 732.95447 -980.60426 0.00717 0.00000 0.00000 0.00000 - C 7.04212 2.34966 -0.02480 -0.01854 0.03461 0.01175 784.81313 -73.91977 -1342.53767 -0.00968 0.00000 0.00000 0.00000 - C 4.91239 3.65519 0.17603 -0.04251 0.01540 -0.03672 559.29889 -1421.65478 545.84165 -0.01034 0.00000 0.00000 0.00000 - C 6.30972 3.59581 0.22150 0.03318 -0.00126 -0.03970 -1427.96657 1033.97380 773.44550 -0.00482 0.00000 0.00000 0.00000 - C 4.27088 2.48924 9.99023 0.07483 -0.03141 0.00146 150.77813 -2048.43753 1437.63502 -0.00835 0.00000 0.00000 0.00000 - C 7.17809 2.41921 9.91280 -0.00552 0.02222 -0.00167 739.28150 440.90584 -1819.60364 -0.00061 0.00000 0.00000 0.00000 - C 5.01842 3.68098 10.08466 0.00296 0.00022 0.00604 -382.35724 -1078.13935 763.35544 0.02519 0.00000 0.00000 0.00000 - C 6.42488 3.63912 10.13097 0.04036 0.00456 -0.03360 -741.02154 735.76147 -294.14887 -0.01534 0.00000 0.00000 0.00000 -32 -time= 24.000 (fs) Energy= -186.48712 (Hartree) Temperature= 1834.301 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.06909 -0.00652 0.03929 -0.03532 0.02111 -0.01212 1797.15675 -1407.58241 -758.94485 0.00229 0.00000 0.00000 0.00000 - C 2.76609 0.09751 -0.01702 -0.03136 -0.03927 -0.02441 -120.65827 690.19416 704.83926 0.00945 0.00000 0.00000 0.00000 - C 0.60742 1.25636 -0.07791 0.04078 -0.03638 -0.00337 -1909.19401 791.42722 401.96344 0.01221 0.00000 0.00000 0.00000 - C 2.03428 1.31099 -0.12336 0.00810 -0.01340 0.02349 -136.60612 -1152.08515 -2625.00758 -0.01358 0.00000 0.00000 0.00000 - C 0.09564 0.04008 9.96397 0.01763 -0.02822 0.01724 1439.29285 -1011.97860 -2004.46880 -0.01987 0.00000 0.00000 0.00000 - C 2.92823 0.02999 10.22986 -0.00236 -0.00720 -0.02720 2303.29192 763.32216 1536.33113 -0.02590 0.00000 0.00000 0.00000 - C 0.87180 1.27981 9.93506 -0.08483 -0.02384 -0.01166 1560.13108 -204.68665 980.14277 0.00676 0.00000 0.00000 0.00000 - C 2.23787 1.27458 10.04117 0.01719 -0.02582 0.01391 1946.19055 -593.22924 -193.11596 0.01294 0.00000 0.00000 0.00000 - C -0.06090 2.43286 -0.08912 -0.03150 0.04907 0.01414 -1580.87321 -1022.26571 1018.18380 0.00898 0.00000 0.00000 0.00000 - C 2.77052 2.53010 0.02427 -0.03163 -0.01636 -0.03363 -1089.34590 9.56926 738.11525 0.01098 0.00000 0.00000 0.00000 - C 0.61859 3.73360 0.00208 0.03551 -0.05270 -0.01162 394.17528 1141.25471 -526.71871 -0.00385 0.00000 0.00000 0.00000 - C 2.06343 3.74442 -0.07124 -0.01672 0.02340 0.02840 -1466.72467 -413.98638 -198.33410 -0.01268 0.00000 0.00000 0.00000 - C 0.07204 2.47047 9.80588 0.03715 0.00754 0.03871 137.74061 66.29884 -438.35368 -0.00860 0.00000 0.00000 0.00000 - C 2.92886 2.49383 10.08506 -0.03581 -0.01094 -0.00543 2210.84465 822.00802 -415.00895 0.02692 0.00000 0.00000 0.00000 - C 0.81357 3.68873 10.04776 -0.04453 0.02109 -0.02320 -134.61672 -633.48446 1435.95230 0.00776 0.00000 0.00000 0.00000 - C 2.19851 3.69090 10.13334 0.02741 0.03341 0.00854 36.95635 1242.45214 340.86417 0.00055 0.00000 0.00000 0.00000 - C 4.14555 0.01034 -0.09878 0.05707 -0.02023 0.03730 -2636.78918 1013.96038 -512.24417 -0.01047 0.00000 0.00000 0.00000 - C 7.01100 -0.09245 0.04969 -0.00824 0.02682 0.00128 -2076.88553 -118.52271 277.78167 -0.00962 0.00000 0.00000 0.00000 - C 4.90274 1.20304 -0.14046 -0.06695 0.01512 0.01355 654.77775 -1493.20876 276.17057 0.01581 0.00000 0.00000 0.00000 - C 6.25999 1.14493 -0.11920 0.08197 0.00146 0.01916 -2047.63692 843.73707 546.58520 0.00886 0.00000 0.00000 0.00000 - C 4.36093 0.01574 10.14373 -0.01243 0.00559 -0.01644 -1042.83160 730.68758 417.90206 0.00056 0.00000 0.00000 0.00000 - C 7.18117 -0.04360 10.04275 -0.00420 0.02109 -0.01919 2062.32585 -415.32262 439.59753 -0.00858 0.00000 0.00000 0.00000 - C 5.06845 1.24635 9.86310 -0.03284 -0.01475 0.03903 -1485.38061 840.49634 -725.29117 -0.02103 0.00000 0.00000 0.00000 - C 6.48349 1.20421 9.85642 -0.00426 -0.00714 0.01333 670.69018 1121.50138 628.96174 0.01671 0.00000 0.00000 0.00000 - C 4.15312 2.46671 -0.01442 0.05337 -0.01662 0.00976 490.50600 775.85847 -1018.46262 0.00393 0.00000 0.00000 0.00000 - C 7.04971 2.35035 -0.03865 -0.04280 0.03767 0.01961 759.09938 69.04717 -1384.04132 -0.01551 0.00000 0.00000 0.00000 - C 4.91654 3.64066 0.18029 -0.06250 0.03341 -0.03901 415.72345 -1452.82750 426.01343 -0.00654 0.00000 0.00000 0.00000 - C 6.29588 3.60680 0.22806 0.05033 -0.01313 -0.04236 -1383.61557 1099.18041 656.43738 -0.00025 0.00000 0.00000 0.00000 - C 4.27569 2.46601 10.00565 0.08318 -0.00667 -0.00309 481.01084 -2322.56731 1541.94605 0.00844 0.00000 0.00000 0.00000 - C 7.18575 2.42487 9.89329 -0.01472 0.02271 0.00373 766.13639 566.02659 -1951.05529 0.00509 0.00000 0.00000 0.00000 - C 5.01446 3.66947 10.09307 0.00419 0.01413 0.00586 -395.82898 -1150.78255 841.20807 0.01231 0.00000 0.00000 0.00000 - C 6.41869 3.64717 10.12639 0.04905 -0.00100 -0.03398 -619.06259 805.50814 -457.94865 -0.01407 0.00000 0.00000 0.00000 -32 -time= 25.000 (fs) Energy= -186.45981 (Hartree) Temperature= 1930.807 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.05155 -0.02054 0.03073 -0.07262 0.04815 -0.00930 1754.89687 -1402.40002 -856.27336 0.00082 0.00000 0.00000 0.00000 - C 2.76347 0.10316 -0.01059 -0.04791 -0.04870 -0.02853 -261.45189 564.50467 643.27469 0.01558 0.00000 0.00000 0.00000 - C 0.58891 1.26321 -0.07380 0.06174 -0.05655 -0.00754 -1850.43828 684.11606 411.78209 0.01211 0.00000 0.00000 0.00000 - C 2.03318 1.29821 -0.15019 -0.00466 0.00743 0.03296 -110.33309 -1278.48299 -2683.02338 -0.01668 0.00000 0.00000 0.00000 - C 0.11165 0.02815 9.94345 0.01230 -0.01767 0.02613 1601.02621 -1193.08820 -2051.74091 -0.01365 0.00000 0.00000 0.00000 - C 2.95255 0.03777 10.24499 -0.03040 -0.01275 -0.02930 2431.90314 778.62213 1512.93603 -0.01190 0.00000 0.00000 0.00000 - C 0.88473 1.27663 9.94495 -0.08162 -0.02383 -0.01733 1292.75892 -318.53152 989.41725 -0.00149 0.00000 0.00000 0.00000 - C 2.25924 1.26719 10.03971 0.00799 -0.00616 0.01556 2136.56566 -738.88568 -145.52254 0.01121 0.00000 0.00000 0.00000 - C -0.07900 2.42412 -0.07772 -0.01628 0.06598 0.00954 -1810.19125 -874.79957 1139.65700 0.00998 0.00000 0.00000 0.00000 - C 2.75762 2.52950 0.03066 -0.01679 -0.01982 -0.04040 -1289.59356 -59.51021 639.26321 0.00214 0.00000 0.00000 0.00000 - C 0.62429 3.74346 -0.00400 0.02849 -0.07862 -0.01030 569.13580 985.52172 -607.96286 0.00380 0.00000 0.00000 0.00000 - C 2.04717 3.74102 -0.07213 0.00075 0.02517 0.02955 -1626.19956 -339.25712 -89.36922 -0.01205 0.00000 0.00000 0.00000 - C 0.07508 2.47149 9.80288 0.04427 -0.00012 0.04014 304.27980 102.41286 -299.92356 -0.00837 0.00000 0.00000 0.00000 - C 2.95077 2.50208 10.08043 -0.06569 -0.01540 -0.00206 2191.43431 824.88854 -463.17811 0.02351 0.00000 0.00000 0.00000 - C 0.81024 3.68291 10.06199 -0.02932 0.02273 -0.02909 -332.36742 -581.76599 1423.53884 0.01241 0.00000 0.00000 0.00000 - C 2.20007 3.70549 10.13731 0.03803 0.01672 0.01071 155.93281 1459.53091 397.72378 -0.01146 0.00000 0.00000 0.00000 - C 4.12002 0.02023 -0.10262 0.08435 -0.03318 0.04017 -2552.44738 988.83763 -384.26135 -0.01443 0.00000 0.00000 0.00000 - C 6.98863 -0.09256 0.05269 0.01377 0.03190 0.00061 -2236.97314 -11.44054 299.89625 -0.01761 0.00000 0.00000 0.00000 - C 4.90683 1.18786 -0.13696 -0.09409 0.03296 0.01067 409.04652 -1518.67119 350.44440 0.02121 0.00000 0.00000 0.00000 - C 6.24177 1.15394 -0.11259 0.11066 -0.00857 0.01714 -1821.77340 900.74064 661.05720 0.01310 0.00000 0.00000 0.00000 - C 4.34934 0.02373 10.14746 0.01420 -0.01029 -0.01698 -1158.54533 798.47137 373.00601 0.00248 0.00000 0.00000 0.00000 - C 7.20286 -0.04710 10.04659 -0.02215 0.03230 -0.02318 2168.56924 -350.48777 384.29726 -0.01075 0.00000 0.00000 0.00000 - C 5.05130 1.25463 9.85707 -0.00226 -0.03349 0.04167 -1714.62511 828.29298 -602.77224 -0.02287 0.00000 0.00000 0.00000 - C 6.49042 1.21579 9.86365 -0.00983 -0.01817 0.00991 692.91535 1158.58739 723.54968 0.00758 0.00000 0.00000 0.00000 - C 4.16059 2.47423 -0.02480 0.03340 -0.03178 0.01251 747.32834 751.78082 -1038.25047 0.00059 0.00000 0.00000 0.00000 - C 7.05594 2.35269 -0.05248 -0.06768 0.03926 0.02704 622.50204 233.63870 -1383.88846 -0.01994 0.00000 0.00000 0.00000 - C 4.91829 3.62668 0.18314 -0.07645 0.04960 -0.03968 174.57327 -1397.97978 285.45567 -0.00203 0.00000 0.00000 0.00000 - C 6.28336 3.61790 0.23322 0.06335 -0.02329 -0.04424 -1252.53972 1109.41482 515.51183 0.00344 0.00000 0.00000 0.00000 - C 4.28433 2.44110 10.02186 0.08397 0.02276 -0.00641 864.24332 -2490.75045 1621.53406 0.02700 0.00000 0.00000 0.00000 - C 7.19324 2.43184 9.87276 -0.02305 0.02165 0.00901 749.56896 696.83135 -2052.65337 0.01052 0.00000 0.00000 0.00000 - C 5.01045 3.65787 10.10224 0.00824 0.02723 0.00537 -401.77659 -1159.87997 916.74719 -0.00212 0.00000 0.00000 0.00000 - C 6.41421 3.65567 10.12008 0.05527 -0.00550 -0.03400 -447.42482 849.73841 -630.27264 -0.01211 0.00000 0.00000 0.00000 -32 -time= 26.000 (fs) Energy= -186.41914 (Hartree) Temperature= 1894.417 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.03618 -0.03324 0.02134 -0.10293 0.07363 -0.00623 1536.88304 -1270.06205 -939.64663 -0.00040 0.00000 0.00000 0.00000 - C 2.75869 0.10703 -0.00504 -0.06145 -0.05670 -0.03161 -477.99506 386.93610 555.20141 0.02130 0.00000 0.00000 0.00000 - C 0.57208 1.26800 -0.06979 0.07731 -0.07231 -0.01191 -1683.47552 479.38126 400.86782 0.01074 0.00000 0.00000 0.00000 - C 2.03182 1.28508 -0.17699 -0.01686 0.02797 0.04211 -135.75837 -1312.49789 -2680.81595 -0.01939 0.00000 0.00000 0.00000 - C 0.12900 0.01486 9.92299 0.00416 -0.00521 0.03438 1735.24652 -1329.17106 -2046.11703 -0.00695 0.00000 0.00000 0.00000 - C 2.97682 0.04542 10.25965 -0.06194 -0.01801 -0.03018 2427.63139 764.46228 1466.18949 0.00411 0.00000 0.00000 0.00000 - C 0.89486 1.27227 9.95462 -0.07316 -0.02350 -0.02241 1012.91986 -435.88707 966.58330 -0.01007 0.00000 0.00000 0.00000 - C 2.28204 1.25917 10.03884 -0.00593 0.01399 0.01649 2279.93976 -802.85329 -87.04724 0.00901 0.00000 0.00000 0.00000 - C -0.09872 2.41772 -0.06534 0.00363 0.07667 0.00481 -1971.96877 -639.82255 1238.48748 0.01075 0.00000 0.00000 0.00000 - C 2.74335 2.52804 0.03567 -0.00171 -0.02218 -0.04677 -1426.89489 -146.58514 500.65048 -0.00799 0.00000 0.00000 0.00000 - C 0.63148 3.75048 -0.01083 0.01655 -0.09988 -0.00822 719.13271 702.65547 -682.83013 0.01173 0.00000 0.00000 0.00000 - C 2.03011 3.73853 -0.07182 0.02147 0.02380 0.02984 -1706.35710 -249.92235 31.30845 -0.01000 0.00000 0.00000 0.00000 - C 0.08016 2.47256 9.80142 0.04776 -0.00793 0.04090 507.60504 107.17636 -145.11648 -0.00776 0.00000 0.00000 0.00000 - C 2.97102 2.51009 10.07547 -0.08834 -0.01949 0.00136 2025.18622 801.85299 -495.68149 0.01815 0.00000 0.00000 0.00000 - C 0.80550 3.67776 10.07572 -0.01014 0.02315 -0.03397 -473.72906 -515.18215 1373.08780 0.01698 0.00000 0.00000 0.00000 - C 2.20332 3.72155 10.14195 0.04496 -0.00101 0.01233 325.19724 1605.25242 463.45773 -0.02358 0.00000 0.00000 0.00000 - C 4.09677 0.02922 -0.10496 0.10646 -0.04461 0.04190 -2325.56117 898.80062 -233.67633 -0.01710 0.00000 0.00000 0.00000 - C 6.96570 -0.09133 0.05587 0.03349 0.03609 -0.00034 -2293.21829 123.23613 317.81503 -0.02350 0.00000 0.00000 0.00000 - C 4.90714 1.17329 -0.13282 -0.11191 0.04898 0.00764 31.00904 -1456.73221 413.59862 0.02512 0.00000 0.00000 0.00000 - C 6.22732 1.16304 -0.10491 0.13015 -0.01698 0.01481 -1445.89354 910.55572 767.56314 0.01507 0.00000 0.00000 0.00000 - C 4.33776 0.03168 10.15067 0.04472 -0.02563 -0.01764 -1157.71890 795.77949 320.06237 0.00427 0.00000 0.00000 0.00000 - C 7.22472 -0.04942 10.04965 -0.03832 0.04129 -0.02670 2185.79672 -231.45413 305.65027 -0.01283 0.00000 0.00000 0.00000 - C 5.03318 1.26192 9.85250 0.03147 -0.05621 0.04251 -1812.05740 728.75174 -457.01382 -0.02375 0.00000 0.00000 0.00000 - C 6.49729 1.22720 9.87168 -0.01365 -0.02734 0.00591 686.72787 1140.91819 802.59561 -0.00184 0.00000 0.00000 0.00000 - C 4.16986 2.48078 -0.03518 0.00940 -0.04686 0.01480 927.27194 655.54476 -1038.46001 -0.00216 0.00000 0.00000 0.00000 - C 7.05961 2.35681 -0.06589 -0.09124 0.03973 0.03363 367.42206 412.07969 -1340.17565 -0.02231 0.00000 0.00000 0.00000 - C 4.91688 3.61408 0.18446 -0.08227 0.06439 -0.03874 -140.65598 -1259.29937 131.78963 0.00230 0.00000 0.00000 0.00000 - C 6.27287 3.62857 0.23676 0.06994 -0.03179 -0.04546 -1048.10293 1067.51903 354.30038 0.00586 0.00000 0.00000 0.00000 - C 4.29698 2.41589 10.03863 0.07404 0.05712 -0.00793 1264.58855 -2521.89207 1677.42867 0.04588 0.00000 0.00000 0.00000 - C 7.20015 2.44008 9.85156 -0.02965 0.01897 0.01418 690.23204 824.33590 -2119.69599 0.01506 0.00000 0.00000 0.00000 - C 5.00657 3.64683 10.11210 0.01518 0.03876 0.00448 -387.41171 -1103.84278 986.44127 -0.01709 0.00000 0.00000 0.00000 - C 6.41185 3.66437 10.11202 0.05881 -0.00885 -0.03354 -235.99131 869.96596 -806.80220 -0.00962 0.00000 0.00000 0.00000 -32 -time= 27.000 (fs) Energy= -186.37241 (Hartree) Temperature= 1753.148 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.02450 -0.04337 0.01127 -0.12414 0.09245 -0.00308 1167.84392 -1013.35616 -1006.13086 -0.00185 0.00000 0.00000 0.00000 - C 2.75111 0.10867 -0.00058 -0.06949 -0.06273 -0.03390 -757.88966 164.00996 445.38374 0.02583 0.00000 0.00000 0.00000 - C 0.55779 1.26994 -0.06611 0.08571 -0.08069 -0.01622 -1428.90000 194.48394 367.61577 0.00876 0.00000 0.00000 0.00000 - C 2.02969 1.27258 -0.20317 -0.02736 0.04623 0.05045 -212.77285 -1250.41355 -2617.52812 -0.02140 0.00000 0.00000 0.00000 - C 0.14727 0.00078 9.90311 -0.00641 0.00879 0.04143 1826.88989 -1407.94695 -1988.37111 -0.00013 0.00000 0.00000 0.00000 - C 2.99952 0.05263 10.27367 -0.09418 -0.02282 -0.02979 2269.73890 721.03386 1401.27833 0.02041 0.00000 0.00000 0.00000 - C 0.90233 1.26673 9.96375 -0.06098 -0.02269 -0.02681 747.21499 -553.76078 913.16721 -0.01819 0.00000 0.00000 0.00000 - C 2.30556 1.25139 10.03863 -0.02334 0.03328 0.01675 2352.24414 -778.04832 -21.16995 0.00672 0.00000 0.00000 0.00000 - C -0.11913 2.41428 -0.05222 0.02694 0.07955 0.00028 -2040.83029 -343.37679 1311.63272 0.01096 0.00000 0.00000 0.00000 - C 2.72840 2.52557 0.03891 0.01228 -0.02340 -0.05235 -1495.04321 -246.49292 324.47518 -0.01844 0.00000 0.00000 0.00000 - C 0.63967 3.75359 -0.01830 -0.00221 -0.11271 -0.00557 819.73782 310.89463 -746.75370 0.01900 0.00000 0.00000 0.00000 - C 2.01322 3.73692 -0.07023 0.04450 0.01977 0.02936 -1688.56028 -160.09913 158.59715 -0.00617 0.00000 0.00000 0.00000 - C 0.08746 2.47335 9.80164 0.04713 -0.01554 0.04085 730.95746 78.27757 21.33201 -0.00715 0.00000 0.00000 0.00000 - C 2.98841 2.51763 10.07036 -0.10072 -0.02322 0.00483 1738.61597 753.76333 -511.17587 0.01120 0.00000 0.00000 0.00000 - C 0.80014 3.67337 10.08860 0.01150 0.02217 -0.03748 -536.79180 -439.42720 1288.20221 0.02145 0.00000 0.00000 0.00000 - C 2.20861 3.73824 10.14730 0.04783 -0.01872 0.01345 528.94587 1669.53176 535.27077 -0.03492 0.00000 0.00000 0.00000 - C 4.07701 0.03670 -0.10562 0.12046 -0.05488 0.04293 -1975.30490 748.80803 -66.75858 -0.01834 0.00000 0.00000 0.00000 - C 6.94320 -0.08852 0.05917 0.05121 0.03948 -0.00148 -2249.72314 280.90386 329.89584 -0.02644 0.00000 0.00000 0.00000 - C 4.90273 1.16017 -0.12819 -0.11598 0.06309 0.00488 -440.26266 -1312.11520 463.47930 0.02718 0.00000 0.00000 0.00000 - C 6.21774 1.17182 -0.09629 0.13581 -0.02365 0.01215 -958.01061 877.73623 862.82162 0.01459 0.00000 0.00000 0.00000 - C 4.32758 0.03890 10.15326 0.07670 -0.03988 -0.01835 -1018.32463 721.53415 259.17473 0.00606 0.00000 0.00000 0.00000 - C 7.24589 -0.05009 10.05171 -0.05193 0.04777 -0.02979 2117.31862 -66.96760 205.89069 -0.01486 0.00000 0.00000 0.00000 - C 5.01562 1.26715 9.84953 0.06666 -0.08202 0.04107 -1756.51615 522.47456 -297.06812 -0.02303 0.00000 0.00000 0.00000 - C 6.50387 1.23794 9.88029 -0.01532 -0.03440 0.00146 658.41963 1074.16977 861.77466 -0.01093 0.00000 0.00000 0.00000 - C 4.17993 2.48564 -0.04539 -0.01635 -0.06130 0.01643 1006.57389 485.63339 -1020.35571 -0.00372 0.00000 0.00000 0.00000 - C 7.05959 2.36278 -0.07844 -0.11083 0.03945 0.03912 -2.16425 597.42115 -1255.45397 -0.02249 0.00000 0.00000 0.00000 - C 4.91194 3.60367 0.18420 -0.07927 0.07819 -0.03645 -494.07970 -1041.15156 -26.23504 0.00578 0.00000 0.00000 0.00000 - C 6.26490 3.63836 0.23853 0.06867 -0.03886 -0.04614 -797.52586 978.83863 177.42287 0.00675 0.00000 0.00000 0.00000 - C 4.31329 2.39200 10.05579 0.05263 0.09529 -0.00740 1631.25046 -2388.38550 1715.50127 0.06331 0.00000 0.00000 0.00000 - C 7.20609 2.44948 9.83006 -0.03373 0.01478 0.01939 594.51157 939.61077 -2150.37729 0.01815 0.00000 0.00000 0.00000 - C 5.00317 3.63696 10.12258 0.02449 0.04824 0.00313 -339.84558 -987.30365 1047.40213 -0.03137 0.00000 0.00000 0.00000 - C 6.41187 3.67306 10.10219 0.05979 -0.01104 -0.03253 2.28244 869.71971 -982.93991 -0.00675 0.00000 0.00000 0.00000 -32 -time= 28.000 (fs) Energy= -186.32837 (Hartree) Temperature= 1563.392 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.01763 -0.04998 0.00073 -0.13520 0.10038 -0.00011 686.91543 -660.29599 -1054.91149 -0.00404 0.00000 0.00000 0.00000 - C 2.74034 0.10772 0.00260 -0.07001 -0.06616 -0.03582 -1077.22632 -94.14473 318.45524 0.02858 0.00000 0.00000 0.00000 - C 0.54660 1.26856 -0.06299 0.08646 -0.08022 -0.02021 -1118.97732 -138.13590 312.32827 0.00713 0.00000 0.00000 0.00000 - C 2.02634 1.26158 -0.22815 -0.03534 0.06038 0.05770 -335.44622 -1100.27372 -2498.23898 -0.02254 0.00000 0.00000 0.00000 - C 0.16592 -0.01343 9.88426 -0.01877 0.02368 0.04714 1864.77666 -1420.93518 -1884.71314 0.00640 0.00000 0.00000 0.00000 - C 3.01906 0.05913 10.28692 -0.12239 -0.02700 -0.02834 1954.02226 650.59454 1325.58489 0.03513 0.00000 0.00000 0.00000 - C 0.90750 1.26004 9.97208 -0.04679 -0.02116 -0.03050 517.13838 -668.91710 832.67882 -0.02513 0.00000 0.00000 0.00000 - C 2.32893 1.24473 10.03912 -0.04253 0.05049 0.01651 2337.53329 -665.63119 48.49950 0.00470 0.00000 0.00000 0.00000 - C -0.13912 2.41408 -0.03863 0.05103 0.07474 -0.00412 -1999.93611 -20.81680 1359.29152 0.01015 0.00000 0.00000 0.00000 - C 2.71344 2.52204 0.04007 0.02455 -0.02368 -0.05679 -1496.47198 -353.70096 115.63404 -0.02827 0.00000 0.00000 0.00000 - C 0.64807 3.75207 -0.02626 -0.02843 -0.11447 -0.00251 839.52048 -152.32445 -796.79714 0.02465 0.00000 0.00000 0.00000 - C 1.99761 3.73610 -0.06736 0.06804 0.01380 0.02813 -1561.28329 -82.59116 287.70933 -0.00033 0.00000 0.00000 0.00000 - C 0.09702 2.47350 9.80358 0.04229 -0.02240 0.03987 955.23993 15.68418 193.89526 -0.00682 0.00000 0.00000 0.00000 - C 3.00217 2.52446 10.06527 -0.10233 -0.02653 0.00852 1376.50989 682.80558 -509.09982 0.00335 0.00000 0.00000 0.00000 - C 0.79506 3.66975 10.10037 0.03370 0.01987 -0.03958 -507.47797 -361.72699 1176.13012 0.02572 0.00000 0.00000 0.00000 - C 2.21610 3.75474 10.15341 0.04664 -0.03548 0.01399 748.99200 1650.04986 610.80980 -0.04460 0.00000 0.00000 0.00000 - C 4.06163 0.04215 -0.10451 0.12412 -0.06430 0.04359 -1538.57067 544.47220 111.43490 -0.01845 0.00000 0.00000 0.00000 - C 6.92206 -0.08395 0.06252 0.06731 0.04189 -0.00266 -2114.14197 456.99223 335.29512 -0.02602 0.00000 0.00000 0.00000 - C 4.89329 1.14924 -0.12318 -0.10484 0.07549 0.00269 -943.92741 -1093.20218 500.39881 0.02750 0.00000 0.00000 0.00000 - C 6.21353 1.17992 -0.08684 0.12595 -0.02870 0.00919 -420.54786 809.38220 944.49776 0.01212 0.00000 0.00000 0.00000 - C 4.32026 0.04469 10.15517 0.10563 -0.05261 -0.01886 -731.73165 579.32329 191.07318 0.00789 0.00000 0.00000 0.00000 - C 7.26563 -0.04877 10.05258 -0.06262 0.05150 -0.03244 1973.95220 131.67481 87.77496 -0.01677 0.00000 0.00000 0.00000 - C 5.00023 1.26910 9.84818 0.10041 -0.10741 0.03751 -1538.38781 195.90960 -134.87501 -0.02033 0.00000 0.00000 0.00000 - C 6.51005 1.24762 9.88928 -0.01491 -0.03930 -0.00338 617.30789 967.57301 898.44879 -0.01907 0.00000 0.00000 0.00000 - C 4.18966 2.48809 -0.05526 -0.04153 -0.07398 0.01745 973.50380 244.91160 -987.53798 -0.00377 0.00000 0.00000 0.00000 - C 7.05491 2.37063 -0.08979 -0.12323 0.03860 0.04351 -468.59865 784.65613 -1135.50002 -0.02086 0.00000 0.00000 0.00000 - C 4.90349 3.59618 0.18239 -0.06859 0.09067 -0.03332 -845.20277 -749.11621 -180.63415 0.00778 0.00000 0.00000 0.00000 - C 6.25953 3.64686 0.23843 0.05972 -0.04447 -0.04647 -536.87464 850.08945 -10.49224 0.00639 0.00000 0.00000 0.00000 - C 4.33240 2.37128 10.07324 0.02260 0.13374 -0.00520 1910.63707 -2072.22900 1745.20998 0.07749 0.00000 0.00000 0.00000 - C 7.21083 2.45983 9.80861 -0.03478 0.00924 0.02453 473.68842 1035.15497 -2145.21003 0.01946 0.00000 0.00000 0.00000 - C 5.00068 3.62876 10.13355 0.03515 0.05555 0.00128 -248.88968 -819.36520 1097.66348 -0.04367 0.00000 0.00000 0.00000 - C 6.41441 3.68161 10.09064 0.05870 -0.01212 -0.03087 253.95463 854.13313 -1154.80378 -0.00377 0.00000 0.00000 0.00000 -32 -time= 29.000 (fs) Energy= -186.29520 (Hartree) Temperature= 1390.875 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.01623 -0.05257 -0.01015 -0.13646 0.09588 0.00266 140.20101 -258.90586 -1087.18817 -0.00703 0.00000 0.00000 0.00000 - C 2.72631 0.10398 0.00438 -0.06241 -0.06629 -0.03767 -1403.46136 -374.62366 177.64832 0.02924 0.00000 0.00000 0.00000 - C 0.53870 1.26377 -0.06062 0.08028 -0.07113 -0.02352 -789.83035 -478.94912 236.85596 0.00678 0.00000 0.00000 0.00000 - C 2.02140 1.25278 -0.25147 -0.04029 0.06898 0.06397 -493.84666 -879.99550 -2331.36561 -0.02287 0.00000 0.00000 0.00000 - C 0.18434 -0.02707 9.86683 -0.03181 0.03837 0.05152 1842.15960 -1364.31486 -1743.67011 0.01214 0.00000 0.00000 0.00000 - C 3.03405 0.06470 10.29939 -0.14062 -0.03038 -0.02653 1499.19506 556.86862 1246.50463 0.04662 0.00000 0.00000 0.00000 - C 0.91087 1.25226 9.97937 -0.03221 -0.01866 -0.03342 336.32340 -777.87423 729.67500 -0.03037 0.00000 0.00000 0.00000 - C 2.35123 1.23999 10.04031 -0.06175 0.06441 0.01593 2229.42099 -473.78758 119.19294 0.00336 0.00000 0.00000 0.00000 - C -0.15758 2.41700 -0.02480 0.07195 0.06373 -0.00863 -1845.97818 292.21604 1382.88102 0.00795 0.00000 0.00000 0.00000 - C 2.69905 2.51740 0.03887 0.03499 -0.02324 -0.05990 -1438.49828 -463.73812 -119.25598 -0.03656 0.00000 0.00000 0.00000 - C 0.65552 3.74569 -0.03458 -0.05996 -0.10507 0.00069 745.49548 -637.30937 -831.35336 0.02791 0.00000 0.00000 0.00000 - C 1.98438 3.73583 -0.06321 0.08908 0.00684 0.02631 -1322.71734 -27.17722 414.35145 0.00726 0.00000 0.00000 0.00000 - C 0.10863 2.47272 9.80725 0.03373 -0.02794 0.03792 1161.48041 -77.83597 366.98581 -0.00684 0.00000 0.00000 0.00000 - C 3.01206 2.53038 10.06038 -0.09486 -0.02912 0.01265 988.47872 592.01129 -488.71384 -0.00431 0.00000 0.00000 0.00000 - C 0.79125 3.66686 10.11082 0.05462 0.01643 -0.04039 -381.30963 -289.22711 1045.36207 0.02959 0.00000 0.00000 0.00000 - C 2.22577 3.77025 10.16029 0.04191 -0.05054 0.01397 967.25971 1550.79927 687.87141 -0.05175 0.00000 0.00000 0.00000 - C 4.05099 0.04506 -0.10153 0.11694 -0.07291 0.04404 -1064.00064 291.02620 297.67272 -0.01793 0.00000 0.00000 0.00000 - C 6.90311 -0.07749 0.06586 0.08185 0.04273 -0.00382 -1895.31566 646.53990 334.16765 -0.02271 0.00000 0.00000 0.00000 - C 4.87917 1.14114 -0.11792 -0.08095 0.08597 0.00127 -1412.32547 -809.29898 526.67746 0.02664 0.00000 0.00000 0.00000 - C 6.21448 1.18705 -0.07673 0.10271 -0.03203 0.00599 95.38181 713.29281 1011.42991 0.00853 0.00000 0.00000 0.00000 - C 4.31716 0.04845 10.15634 0.12550 -0.06368 -0.01848 -310.45315 375.96076 117.63867 0.00987 0.00000 0.00000 0.00000 - C 7.28333 -0.04525 10.05213 -0.07017 0.05257 -0.03472 1770.55615 351.77219 -45.78875 -0.01841 0.00000 0.00000 0.00000 - C 4.98860 1.26661 9.84836 0.12860 -0.12594 0.03304 -1163.28107 -248.98414 18.42418 -0.01635 0.00000 0.00000 0.00000 - C 6.51578 1.25594 9.89839 -0.01292 -0.04227 -0.00852 573.32120 831.77248 911.24355 -0.02545 0.00000 0.00000 0.00000 - C 4.19795 2.48751 -0.06470 -0.06394 -0.08291 0.01825 828.50725 -58.21221 -944.10725 -0.00242 0.00000 0.00000 0.00000 - C 7.04491 2.38033 -0.09967 -0.12528 0.03719 0.04701 -999.87436 970.27447 -987.12529 -0.01809 0.00000 0.00000 0.00000 - C 4.89190 3.59227 0.17913 -0.05303 0.10046 -0.03002 -1158.51090 -391.13418 -325.94743 0.00790 0.00000 0.00000 0.00000 - C 6.25651 3.65375 0.23637 0.04458 -0.04815 -0.04657 -302.41417 689.03671 -205.90704 0.00541 0.00000 0.00000 0.00000 - C 4.35303 2.35555 10.09100 -0.00963 0.16563 -0.00282 2062.98475 -1573.32889 1775.88366 0.08672 0.00000 0.00000 0.00000 - C 7.21425 2.47088 9.78754 -0.03267 0.00262 0.02959 341.97191 1105.07452 -2106.87855 0.01879 0.00000 0.00000 0.00000 - C 4.99960 3.62265 10.14491 0.04611 0.06074 -0.00109 -108.85365 -610.91994 1136.02945 -0.05262 0.00000 0.00000 0.00000 - C 6.41949 3.68990 10.07745 0.05608 -0.01219 -0.02847 507.93339 828.97167 -1319.19449 -0.00099 0.00000 0.00000 0.00000 -32 -time= 30.000 (fs) Energy= -186.27884 (Hartree) Temperature= 1293.757 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.02050 -0.05121 -0.02119 -0.12985 0.08052 0.00523 -427.74062 135.88947 -1104.68482 -0.01043 0.00000 0.00000 0.00000 - C 2.70929 0.09736 0.00462 -0.04752 -0.06246 -0.03958 -1701.83241 -662.17854 24.50630 0.02793 0.00000 0.00000 0.00000 - C 0.53396 1.25588 -0.05917 0.06895 -0.05511 -0.02595 -474.31665 -789.51384 144.51198 0.00815 0.00000 0.00000 0.00000 - C 2.01464 1.24663 -0.27271 -0.04197 0.07129 0.06950 -675.61068 -614.21530 -2124.74827 -0.02264 0.00000 0.00000 0.00000 - C 0.20191 -0.03947 9.85109 -0.04434 0.05156 0.05477 1757.37478 -1239.49625 -1573.77422 0.01665 0.00000 0.00000 0.00000 - C 3.04355 0.06914 10.31107 -0.14372 -0.03259 -0.02533 949.60263 444.23784 1168.12385 0.05346 0.00000 0.00000 0.00000 - C 0.91297 1.24350 9.98546 -0.01843 -0.01494 -0.03546 210.26697 -876.50770 608.83881 -0.03369 0.00000 0.00000 0.00000 - C 2.37152 1.23783 10.04220 -0.07941 0.07382 0.01516 2029.40657 -216.43844 189.02534 0.00314 0.00000 0.00000 0.00000 - C -0.17352 2.42267 -0.01097 0.08607 0.04893 -0.01366 -1593.16015 566.87056 1383.07805 0.00410 0.00000 0.00000 0.00000 - C 2.68576 2.51166 0.03514 0.04381 -0.02234 -0.06145 -1329.75009 -573.31496 -373.31950 -0.04245 0.00000 0.00000 0.00000 - C 0.66066 3.73475 -0.04308 -0.09163 -0.08700 0.00373 513.91922 -1094.21958 -850.36231 0.02856 0.00000 0.00000 0.00000 - C 1.97454 3.73583 -0.05786 0.10335 -0.00052 0.02398 -984.37087 0.73243 535.43848 0.01581 0.00000 0.00000 0.00000 - C 0.12197 2.47076 9.81260 0.02251 -0.03174 0.03503 1333.33868 -196.92775 535.44383 -0.00727 0.00000 0.00000 0.00000 - C 3.01823 2.53524 10.05590 -0.08086 -0.03035 0.01724 617.13646 485.57255 -448.62706 -0.01057 0.00000 0.00000 0.00000 - C 0.78962 3.66458 10.11986 0.07243 0.01233 -0.04025 -162.54374 -228.02079 903.64341 0.03280 0.00000 0.00000 0.00000 - C 2.23745 3.78405 10.16793 0.03409 -0.06341 0.01332 1168.28245 1379.85900 764.46738 -0.05562 0.00000 0.00000 0.00000 - C 4.04497 0.04499 -0.09663 0.10051 -0.08025 0.04413 -602.12157 -6.74415 489.93816 -0.01716 0.00000 0.00000 0.00000 - C 6.88708 -0.06906 0.06913 0.09454 0.04089 -0.00482 -1602.29172 842.50960 326.91585 -0.01767 0.00000 0.00000 0.00000 - C 4.86129 1.13644 -0.11246 -0.04954 0.09348 0.00060 -1788.57522 -470.49172 545.82959 0.02533 0.00000 0.00000 0.00000 - C 6.21977 1.19303 -0.06610 0.07076 -0.03310 0.00272 528.13082 597.89272 1063.10372 0.00497 0.00000 0.00000 0.00000 - C 4.31923 0.04964 10.15678 0.13104 -0.07297 -0.01629 207.07730 119.09446 43.29953 0.01228 0.00000 0.00000 0.00000 - C 7.29857 -0.03944 10.05020 -0.07458 0.05108 -0.03662 1523.20711 581.22464 -192.48365 -0.01957 0.00000 0.00000 0.00000 - C 4.98205 1.25878 9.84994 0.14697 -0.12951 0.02962 -655.17724 -783.09338 157.25964 -0.01250 0.00000 0.00000 0.00000 - C 6.52112 1.26270 9.90739 -0.01003 -0.04358 -0.01379 534.28278 676.57130 899.50335 -0.02935 0.00000 0.00000 0.00000 - C 4.20377 2.48344 -0.07363 -0.08183 -0.08565 0.01941 582.46604 -407.06039 -892.51285 -0.00023 0.00000 0.00000 0.00000 - C 7.02940 2.39185 -0.10783 -0.11517 0.03488 0.04985 -1550.97561 1151.55505 -816.18838 -0.01491 0.00000 0.00000 0.00000 - C 4.87779 3.59246 0.17453 -0.03609 0.10530 -0.02729 -1411.11159 19.40188 -460.30679 0.00605 0.00000 0.00000 0.00000 - C 6.25527 3.65881 0.23231 0.02557 -0.04877 -0.04638 -123.61618 505.46746 -406.42341 0.00460 0.00000 0.00000 0.00000 - C 4.37380 2.34634 10.10911 -0.03684 0.18230 -0.00241 2076.91220 -920.90274 1810.74495 0.08952 0.00000 0.00000 0.00000 - C 7.21639 2.48233 9.76715 -0.02762 -0.00469 0.03446 214.12481 1145.10441 -2038.39279 0.01629 0.00000 0.00000 0.00000 - C 5.00041 3.61893 10.15653 0.05630 0.06413 -0.00397 81.43776 -372.54839 1161.32537 -0.05696 0.00000 0.00000 0.00000 - C 6.42706 3.69789 10.06271 0.05246 -0.01148 -0.02532 756.22776 799.69054 -1473.17354 0.00137 0.00000 0.00000 0.00000 -32 -time= 31.000 (fs) Energy= -186.28117 (Hartree) Temperature= 1307.884 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.03031 -0.04645 -0.03228 -0.11805 0.05789 0.00771 -980.88075 475.88388 -1108.69870 -0.01352 0.00000 0.00000 0.00000 - C 2.68988 0.08797 0.00322 -0.02725 -0.05436 -0.04135 -1940.42677 -938.95755 -140.50344 0.02518 0.00000 0.00000 0.00000 - C 0.53199 1.24549 -0.05878 0.05446 -0.03454 -0.02736 -196.98729 -1038.51953 39.32959 0.01108 0.00000 0.00000 0.00000 - C 2.00597 1.24333 -0.29155 -0.04052 0.06727 0.07415 -866.98419 -330.40052 -1883.79557 -0.02218 0.00000 0.00000 0.00000 - C 0.21804 -0.05000 9.83727 -0.05518 0.06201 0.05708 1613.02563 -1052.82826 -1381.51429 0.01961 0.00000 0.00000 0.00000 - C 3.04725 0.07233 10.32196 -0.12993 -0.03301 -0.02554 370.65603 318.32259 1089.46797 0.05497 0.00000 0.00000 0.00000 - C 0.91435 1.23390 9.99021 -0.00622 -0.00981 -0.03662 138.10846 -959.51711 474.74803 -0.03502 0.00000 0.00000 0.00000 - C 2.38897 1.23870 10.04477 -0.09421 0.07772 0.01448 1744.74752 87.26547 256.84218 0.00422 0.00000 0.00000 0.00000 - C -0.18622 2.43051 0.00261 0.09129 0.03257 -0.01940 -1270.41972 784.78639 1358.30659 -0.00130 0.00000 0.00000 0.00000 - C 2.67398 2.50486 0.02875 0.05111 -0.02085 -0.06136 -1177.59325 -680.17396 -639.13607 -0.04530 0.00000 0.00000 0.00000 - C 0.66209 3.71992 -0.05163 -0.11650 -0.06384 0.00652 142.68619 -1483.74393 -854.69683 0.02683 0.00000 0.00000 0.00000 - C 1.96879 3.73582 -0.05138 0.10657 -0.00831 0.02112 -575.07727 -1.44046 648.24298 0.02402 0.00000 0.00000 0.00000 - C 0.13655 2.46741 9.81955 0.00986 -0.03324 0.03133 1458.72438 -334.30597 694.46392 -0.00810 0.00000 0.00000 0.00000 - C 3.02116 2.53894 10.05203 -0.06282 -0.02957 0.02212 293.36042 369.98737 -387.03202 -0.01456 0.00000 0.00000 0.00000 - C 0.79099 3.66276 10.12742 0.08567 0.00818 -0.03962 136.63660 -181.77706 756.39652 0.03500 0.00000 0.00000 0.00000 - C 2.25083 3.79552 10.17631 0.02367 -0.07383 0.01200 1338.24692 1146.90740 838.04854 -0.05567 0.00000 0.00000 0.00000 - C 4.04301 0.04157 -0.08977 0.07797 -0.08503 0.04339 -195.76528 -342.57206 685.96059 -0.01633 0.00000 0.00000 0.00000 - C 6.87464 -0.05873 0.07228 0.10488 0.03525 -0.00559 -1244.33796 1033.24150 314.37704 -0.01229 0.00000 0.00000 0.00000 - C 4.84091 1.13553 -0.10685 -0.01623 0.09610 0.00063 -2037.64286 -90.47087 561.08711 0.02416 0.00000 0.00000 0.00000 - C 6.22813 1.19776 -0.05510 0.03520 -0.03113 -0.00052 836.49764 473.44002 1099.35974 0.00237 0.00000 0.00000 0.00000 - C 4.32683 0.04781 10.15654 0.12005 -0.08017 -0.01173 760.05649 -183.36898 -23.84103 0.01535 0.00000 0.00000 0.00000 - C 7.31104 -0.03136 10.04670 -0.07590 0.04727 -0.03812 1246.88159 808.47339 -350.18638 -0.02010 0.00000 0.00000 0.00000 - C 4.98149 1.24535 9.85279 0.15343 -0.11287 0.02913 -55.73070 -1343.14670 284.83569 -0.00995 0.00000 0.00000 0.00000 - C 6.52617 1.26780 9.91601 -0.00689 -0.04349 -0.01903 504.81996 510.09278 862.84229 -0.03045 0.00000 0.00000 0.00000 - C 4.20631 2.47569 -0.08195 -0.09415 -0.07986 0.02134 253.80892 -774.86946 -832.24279 0.00214 0.00000 0.00000 0.00000 - C 7.00871 2.40509 -0.11410 -0.09316 0.03094 0.05218 -2069.02700 1324.38392 -626.79271 -0.01183 0.00000 0.00000 0.00000 - C 4.86184 3.59707 0.16868 -0.02059 0.10295 -0.02559 -1595.10067 460.29907 -585.26891 0.00244 0.00000 0.00000 0.00000 - C 6.25507 3.66194 0.22621 0.00492 -0.04492 -0.04576 -19.54872 313.27397 -609.96336 0.00452 0.00000 0.00000 0.00000 - C 4.39351 2.34454 10.12754 -0.05456 0.17766 -0.00575 1971.44053 -179.90788 1843.01309 0.08531 0.00000 0.00000 0.00000 - C 7.21742 2.49385 9.74773 -0.02021 -0.01242 0.03921 103.59091 1152.27007 -1941.96095 0.01230 0.00000 0.00000 0.00000 - C 5.00360 3.61780 10.16825 0.06507 0.06572 -0.00729 318.85133 -113.01388 1171.88243 -0.05611 0.00000 0.00000 0.00000 - C 6.43699 3.70560 10.04658 0.04817 -0.01013 -0.02141 993.38288 770.38635 -1613.57124 0.00318 0.00000 0.00000 0.00000 -32 -time= 32.000 (fs) Energy= -186.29883 (Hartree) Temperature= 1433.362 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.04525 -0.03917 -0.04327 -0.10350 0.03220 0.01005 -1493.90843 727.32884 -1099.14113 -0.01570 0.00000 0.00000 0.00000 - C 2.66895 0.07612 0.00006 -0.00399 -0.04196 -0.04254 -2093.76301 -1185.15019 -316.11224 0.02164 0.00000 0.00000 0.00000 - C 0.53225 1.23345 -0.05952 0.03857 -0.01189 -0.02767 26.46444 -1203.95924 -74.17292 0.01500 0.00000 0.00000 0.00000 - C 1.99544 1.24277 -0.30768 -0.03628 0.05747 0.07764 -1053.89871 -56.19809 -1612.50897 -0.02173 0.00000 0.00000 0.00000 - C 0.23220 -0.05815 9.82556 -0.06342 0.06840 0.05866 1415.41543 -815.28688 -1171.29392 0.02088 0.00000 0.00000 0.00000 - C 3.04561 0.07420 10.33201 -0.10202 -0.03110 -0.02739 -164.44400 186.90255 1004.93325 0.05145 0.00000 0.00000 0.00000 - C 0.91550 1.22370 9.99352 0.00402 -0.00331 -0.03687 114.95619 -1020.05732 331.44048 -0.03430 0.00000 0.00000 0.00000 - C 2.40284 1.24284 10.04799 -0.10516 0.07528 0.01406 1386.83083 413.64836 322.50652 0.00630 0.00000 0.00000 0.00000 - C -0.19537 2.43988 0.01566 0.08761 0.01623 -0.02571 -915.01309 936.80794 1304.92310 -0.00770 0.00000 0.00000 0.00000 - C 2.66410 2.49705 0.01966 0.05671 -0.01872 -0.05961 -988.12329 -781.12410 -908.50337 -0.04480 0.00000 0.00000 0.00000 - C 0.65868 3.70211 -0.06008 -0.12889 -0.03870 0.00915 -340.99207 -1780.63950 -844.91740 0.02336 0.00000 0.00000 0.00000 - C 1.96737 3.73546 -0.04388 0.09590 -0.01709 0.01749 -141.68125 -36.19871 749.59685 0.03046 0.00000 0.00000 0.00000 - C 0.15185 2.46261 9.82794 -0.00292 -0.03210 0.02696 1529.63504 -479.98090 839.42161 -0.00928 0.00000 0.00000 0.00000 - C 3.02153 2.54148 10.04900 -0.04253 -0.02662 0.02712 36.97871 254.01252 -302.56066 -0.01607 0.00000 0.00000 0.00000 - C 0.79596 3.66125 10.13348 0.09335 0.00463 -0.03887 497.24821 -151.33130 606.27602 0.03570 0.00000 0.00000 0.00000 - C 2.26548 3.80414 10.18537 0.01121 -0.08163 0.01005 1464.37695 861.91084 905.20625 -0.05178 0.00000 0.00000 0.00000 - C 4.04427 0.03452 -0.08096 0.05309 -0.08528 0.04139 125.90207 -704.71961 881.10763 -0.01546 0.00000 0.00000 0.00000 - C 6.86632 -0.04672 0.07525 0.11217 0.02518 -0.00615 -831.65211 1201.51036 297.37674 -0.00764 0.00000 0.00000 0.00000 - C 4.81944 1.13863 -0.10110 0.01452 0.09152 0.00120 -2146.94036 309.02804 575.11874 0.02317 0.00000 0.00000 0.00000 - C 6.23814 1.20129 -0.04391 0.00020 -0.02552 -0.00365 1000.56564 353.03329 1119.53130 0.00128 0.00000 0.00000 0.00000 - C 4.33960 0.04259 10.15580 0.09492 -0.08443 -0.00491 1276.96615 -521.96692 -73.36448 0.01917 0.00000 0.00000 0.00000 - C 7.32059 -0.02113 10.04153 -0.07419 0.04128 -0.03917 955.28429 1022.34569 -516.57733 -0.01981 0.00000 0.00000 0.00000 - C 4.98733 1.22693 9.85691 0.14931 -0.07742 0.03190 583.94591 -1841.95467 412.26992 -0.00915 0.00000 0.00000 0.00000 - C 6.53103 1.27119 9.92402 -0.00402 -0.04213 -0.02402 486.35058 338.83037 800.89966 -0.02892 0.00000 0.00000 0.00000 - C 4.20497 2.46445 -0.08955 -0.10092 -0.06457 0.02406 -134.22949 -1124.22940 -760.12432 0.00413 0.00000 0.00000 0.00000 - C 6.98371 2.41990 -0.11831 -0.06195 0.02442 0.05388 -2500.27534 1480.56516 -421.68716 -0.00897 0.00000 0.00000 0.00000 - C 4.84471 3.60606 0.16164 -0.00784 0.09221 -0.02492 -1713.59506 899.64232 -704.11459 -0.00241 0.00000 0.00000 0.00000 - C 6.25508 3.66326 0.21807 -0.01555 -0.03544 -0.04434 0.62356 132.03769 -813.57393 0.00538 0.00000 0.00000 0.00000 - C 4.41135 2.35012 10.14610 -0.06283 0.15229 -0.01314 1783.74291 558.44109 1856.51288 0.07466 0.00000 0.00000 0.00000 - C 7.21764 2.50509 9.72956 -0.01107 -0.02022 0.04389 21.30262 1123.83766 -1817.80375 0.00722 0.00000 0.00000 0.00000 - C 5.00957 3.61939 10.17990 0.07214 0.06538 -0.01102 597.12649 159.17162 1165.27163 -0.05048 0.00000 0.00000 0.00000 - C 6.44914 3.71303 10.02922 0.04327 -0.00829 -0.01694 1214.80019 743.74249 -1735.93639 0.00443 0.00000 0.00000 0.00000 -32 -time= 33.000 (fs) Energy= -186.32429 (Hartree) Temperature= 1631.287 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.06475 -0.03044 -0.05402 -0.08763 0.00708 0.01220 -1949.50739 873.30910 -1075.16097 -0.01680 0.00000 0.00000 0.00000 - C 2.64750 0.06232 -0.00493 0.02003 -0.02589 -0.04281 -2144.35185 -1379.26544 -498.62800 0.01792 0.00000 0.00000 0.00000 - C 0.53413 1.22072 -0.06143 0.02242 0.01045 -0.02689 187.65895 -1273.03561 -190.79361 0.01902 0.00000 0.00000 0.00000 - C 1.98321 1.24459 -0.32083 -0.02976 0.04312 0.07961 -1222.21177 182.42736 -1315.14195 -0.02131 0.00000 0.00000 0.00000 - C 0.24394 -0.06358 9.81610 -0.06847 0.06997 0.05977 1174.02757 -543.40932 -945.85848 0.02037 0.00000 0.00000 0.00000 - C 3.03969 0.07480 10.34108 -0.06613 -0.02650 -0.03043 -592.31416 60.31013 907.01393 0.04392 0.00000 0.00000 0.00000 - C 0.91683 1.21320 9.99535 0.01210 0.00440 -0.03619 133.57227 -1050.40495 183.05447 -0.03152 0.00000 0.00000 0.00000 - C 2.41255 1.25018 10.05185 -0.11160 0.06616 0.01401 971.03379 734.09873 386.26240 0.00871 0.00000 0.00000 0.00000 - C -0.20102 2.45008 0.02785 0.07680 0.00061 -0.03214 -564.66567 1019.62740 1218.84466 -0.01424 0.00000 0.00000 0.00000 - C 2.65642 2.48833 0.00795 0.06034 -0.01569 -0.05626 -767.75912 -871.83364 -1171.76273 -0.04122 0.00000 0.00000 0.00000 - C 0.64984 3.68240 -0.06828 -0.12649 -0.01337 0.01183 -883.72984 -1970.83166 -820.53543 0.01889 0.00000 0.00000 0.00000 - C 1.96993 3.73438 -0.03553 0.07206 -0.02752 0.01286 255.73334 -108.03930 834.57532 0.03422 0.00000 0.00000 0.00000 - C 0.16727 2.45640 9.83759 -0.01474 -0.02808 0.02207 1542.28492 -621.54946 965.31825 -0.01069 0.00000 0.00000 0.00000 - C 3.02014 2.54295 10.04706 -0.02145 -0.02165 0.03195 -139.68144 147.14799 -194.48573 -0.01536 0.00000 0.00000 0.00000 - C 0.80491 3.65990 10.13802 0.09492 0.00207 -0.03843 894.42451 -134.49395 454.00984 0.03456 0.00000 0.00000 0.00000 - C 2.28083 3.80949 10.19498 -0.00257 -0.08661 0.00752 1534.86927 535.65026 961.71612 -0.04437 0.00000 0.00000 0.00000 - C 4.04776 0.02380 -0.07028 0.02894 -0.07872 0.03763 349.25943 -1071.59864 1067.84323 -0.01455 0.00000 0.00000 0.00000 - C 6.86255 -0.03346 0.07801 0.11567 0.01116 -0.00664 -377.58211 1325.92416 276.47389 -0.00420 0.00000 0.00000 0.00000 - C 4.79823 1.14558 -0.09520 0.04027 0.07788 0.00228 -2121.23072 695.48596 589.36683 0.02206 0.00000 0.00000 0.00000 - C 6.24831 1.20382 -0.03268 -0.03153 -0.01608 -0.00658 1017.63630 252.36905 1122.39179 0.00146 0.00000 0.00000 0.00000 - C 4.35653 0.03377 10.15485 0.06149 -0.08442 0.00321 1693.33573 -882.35708 -95.08278 0.02354 0.00000 0.00000 0.00000 - C 7.32720 -0.00902 10.03465 -0.06946 0.03334 -0.03969 661.57983 1210.98588 -688.30549 -0.01855 0.00000 0.00000 0.00000 - C 4.99949 1.20499 9.86243 0.13802 -0.03103 0.03670 1215.75302 -2194.54205 551.85591 -0.00984 0.00000 0.00000 0.00000 - C 6.53581 1.27288 9.93116 -0.00159 -0.03936 -0.02858 477.50051 168.73525 713.69435 -0.02526 0.00000 0.00000 0.00000 - C 4.19940 2.45033 -0.09628 -0.10322 -0.04054 0.02712 -557.03615 -1411.60446 -672.23868 0.00549 0.00000 0.00000 0.00000 - C 6.95572 2.43596 -0.12035 -0.02578 0.01415 0.05465 -2799.02102 1606.34638 -204.03437 -0.00618 0.00000 0.00000 0.00000 - C 4.82697 3.61905 0.15344 0.00241 0.07338 -0.02484 -1774.06761 1298.57882 -819.47147 -0.00777 0.00000 0.00000 0.00000 - C 6.25444 3.66312 0.20795 -0.03455 -0.01998 -0.04177 -64.17548 -13.56437 -1011.65224 0.00722 0.00000 0.00000 0.00000 - C 4.42686 2.36215 10.16442 -0.06456 0.11313 -0.02296 1550.79519 1202.23307 1831.75951 0.05922 0.00000 0.00000 0.00000 - C 7.21739 2.51567 9.71291 -0.00095 -0.02785 0.04832 -24.49915 1057.78500 -1664.42922 0.00136 0.00000 0.00000 0.00000 - C 5.01864 3.62373 10.19128 0.07733 0.06256 -0.01501 907.50274 434.27070 1138.15560 -0.04125 0.00000 0.00000 0.00000 - C 6.46329 3.72025 10.01087 0.03775 -0.00614 -0.01199 1414.86610 721.24470 -1834.75498 0.00516 0.00000 0.00000 0.00000 -32 -time= 34.000 (fs) Energy= -186.34910 (Hartree) Temperature= 1838.217 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.08808 -0.02132 -0.06438 -0.07069 -0.01464 0.01409 -2333.76801 911.70813 -1035.57738 -0.01713 0.00000 0.00000 0.00000 - C 2.62667 0.04731 -0.01175 0.04278 -0.00744 -0.04190 -2083.18852 -1501.07145 -681.74286 0.01448 0.00000 0.00000 0.00000 - C 0.53696 1.20830 -0.06448 0.00643 0.03021 -0.02501 282.74585 -1242.70249 -304.58761 0.02208 0.00000 0.00000 0.00000 - C 1.96963 1.24823 -0.33081 -0.02142 0.02575 0.07980 -1358.49360 363.48767 -997.90282 -0.02080 0.00000 0.00000 0.00000 - C 0.25295 -0.06617 9.80903 -0.07014 0.06652 0.06056 901.55321 -258.22394 -707.26935 0.01819 0.00000 0.00000 0.00000 - C 3.03095 0.07431 10.34898 -0.02888 -0.01945 -0.03401 -873.22917 -49.19466 789.80366 0.03363 0.00000 0.00000 0.00000 - C 0.91869 1.20277 9.99570 0.01793 0.01304 -0.03466 185.21265 -1042.91503 34.46470 -0.02672 0.00000 0.00000 0.00000 - C 2.41772 1.26034 10.05634 -0.11315 0.05068 0.01433 517.24853 1016.60213 448.39675 0.01075 0.00000 0.00000 0.00000 - C -0.20353 2.46040 0.03883 0.06098 -0.01435 -0.03795 -251.30534 1032.64211 1097.74978 -0.01959 0.00000 0.00000 0.00000 - C 2.65117 2.47887 -0.00623 0.06145 -0.01172 -0.05143 -524.92697 -946.03247 -1417.71135 -0.03552 0.00000 0.00000 0.00000 - C 0.63566 3.66193 -0.07608 -0.11111 0.01146 0.01455 -1418.52178 -2046.69438 -779.88624 0.01433 0.00000 0.00000 0.00000 - C 1.97551 3.73214 -0.02657 0.03920 -0.03958 0.00719 557.84603 -223.53549 896.53957 0.03531 0.00000 0.00000 0.00000 - C 0.18224 2.44895 9.84826 -0.02473 -0.02131 0.01685 1496.88005 -744.64736 1066.89069 -0.01220 0.00000 0.00000 0.00000 - C 3.01783 2.54353 10.04642 -0.00076 -0.01517 0.03630 -230.25139 58.68289 -63.78696 -0.01299 0.00000 0.00000 0.00000 - C 0.81789 3.65863 10.14101 0.09022 0.00067 -0.03848 1298.08412 -127.28825 298.92169 0.03145 0.00000 0.00000 0.00000 - C 2.29623 3.81131 10.20501 -0.01658 -0.08844 0.00463 1539.96960 181.22080 1002.80746 -0.03427 0.00000 0.00000 0.00000 - C 4.05249 0.00970 -0.05793 0.00719 -0.06379 0.03188 473.11224 -1409.77173 1235.15364 -0.01361 0.00000 0.00000 0.00000 - C 6.86354 -0.01960 0.08053 0.11442 -0.00526 -0.00717 99.24163 1385.94418 251.67727 -0.00182 0.00000 0.00000 0.00000 - C 4.77847 1.15584 -0.08915 0.06043 0.05498 0.00387 -1975.70457 1026.32032 604.83381 0.02056 0.00000 0.00000 0.00000 - C 6.25728 1.20570 -0.02162 -0.05840 -0.00355 -0.00921 897.05256 188.12330 1106.54642 0.00199 0.00000 0.00000 0.00000 - C 4.37620 0.02134 10.15403 0.02636 -0.07824 0.01121 1966.28748 -1242.28757 -82.78397 0.02796 0.00000 0.00000 0.00000 - C 7.33100 0.00460 10.02605 -0.06182 0.02357 -0.03964 379.73016 1362.00971 -860.41017 -0.01635 0.00000 0.00000 0.00000 - C 5.01751 1.18153 9.86953 0.12232 0.01619 0.04168 1801.85306 -2346.09227 709.97172 -0.01136 0.00000 0.00000 0.00000 - C 6.54057 1.27295 9.93718 0.00033 -0.03498 -0.03254 475.79844 6.87848 602.20927 -0.02006 0.00000 0.00000 0.00000 - C 4.18948 2.43438 -0.10194 -0.10233 -0.01039 0.02974 -991.75895 -1594.61577 -566.50054 0.00630 0.00000 0.00000 0.00000 - C 6.92637 2.45278 -0.12014 0.01091 -0.00044 0.05408 -2934.99880 1681.68404 20.90297 -0.00343 0.00000 0.00000 0.00000 - C 4.80914 3.63522 0.14413 0.01143 0.04804 -0.02458 -1782.33086 1616.91637 -931.18624 -0.01265 0.00000 0.00000 0.00000 - C 6.25236 3.66216 0.19600 -0.05117 0.00069 -0.03779 -208.41144 -96.72197 -1195.73386 0.00951 0.00000 0.00000 0.00000 - C 4.43984 2.37899 10.18197 -0.06281 0.06942 -0.03284 1298.45064 1684.76974 1755.12358 0.04134 0.00000 0.00000 0.00000 - C 7.21710 2.52520 9.69810 0.00959 -0.03498 0.05233 -28.70275 952.95442 -1480.80456 -0.00498 0.00000 0.00000 0.00000 - C 5.03103 3.63072 10.20215 0.08054 0.05641 -0.01898 1238.21465 698.71046 1087.41600 -0.02992 0.00000 0.00000 0.00000 - C 6.47915 3.72728 9.99184 0.03158 -0.00392 -0.00670 1586.31125 703.14009 -1903.52507 0.00553 0.00000 0.00000 0.00000 -32 -time= 35.000 (fs) Energy= -186.36705 (Hartree) Temperature= 1991.843 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.11441 -0.01279 -0.07418 -0.05199 -0.03121 0.01557 -2632.35947 853.43251 -979.90329 -0.01703 0.00000 0.00000 0.00000 - C 2.60756 0.03196 -0.02032 0.06230 0.01131 -0.03966 -1911.40687 -1535.68579 -856.94677 0.01126 0.00000 0.00000 0.00000 - C 0.54006 1.19709 -0.06857 -0.00927 0.04571 -0.02216 310.05473 -1120.80263 -408.92098 0.02332 0.00000 0.00000 0.00000 - C 1.95512 1.25294 -0.33751 -0.01175 0.00701 0.07803 -1450.63966 470.99850 -670.11677 -0.02002 0.00000 0.00000 0.00000 - C 0.25909 -0.06600 9.80445 -0.06843 0.05863 0.06100 613.48101 16.51539 -458.38392 0.01448 0.00000 0.00000 0.00000 - C 3.02100 0.07301 10.35549 0.00462 -0.01101 -0.03740 -995.03012 -129.83455 650.98532 0.02177 0.00000 0.00000 0.00000 - C 0.92129 1.19285 9.99461 0.02147 0.02208 -0.03231 259.89366 -991.57902 -108.96795 -0.02015 0.00000 0.00000 0.00000 - C 2.41822 1.27263 10.06143 -0.10988 0.03010 0.01493 50.12404 1229.00768 508.83259 0.01191 0.00000 0.00000 0.00000 - C -0.20352 2.47016 0.04826 0.04203 -0.02909 -0.04240 0.49886 975.87877 943.40050 -0.02283 0.00000 0.00000 0.00000 - C 2.64845 2.46890 -0.02257 0.05946 -0.00686 -0.04526 -271.87171 -996.97213 -1634.24622 -0.02870 0.00000 0.00000 0.00000 - C 0.61684 3.64189 -0.08330 -0.08694 0.03558 0.01712 -1882.11141 -2004.47961 -721.65193 0.01075 0.00000 0.00000 0.00000 - C 1.98272 3.72826 -0.01728 0.00352 -0.05196 0.00075 721.53866 -387.94432 928.55191 0.03393 0.00000 0.00000 0.00000 - C 0.19622 2.44060 9.85966 -0.03249 -0.01225 0.01153 1398.28832 -834.75103 1139.34752 -0.01376 0.00000 0.00000 0.00000 - C 3.01549 2.54349 10.04728 0.01840 -0.00810 0.03992 -234.01499 -3.95962 86.27923 -0.00945 0.00000 0.00000 0.00000 - C 0.83464 3.65738 10.14242 0.07959 0.00031 -0.03899 1674.85632 -124.84093 140.37294 0.02658 0.00000 0.00000 0.00000 - C 2.31098 3.80946 10.21526 -0.02944 -0.08647 0.00158 1475.23164 -184.43376 1024.50846 -0.02252 0.00000 0.00000 0.00000 - C 4.05753 -0.00707 -0.04423 -0.01196 -0.04006 0.02424 504.07049 -1677.42110 1370.23989 -0.01232 0.00000 0.00000 0.00000 - C 6.86927 -0.00592 0.08276 0.10716 -0.02152 -0.00787 573.14793 1367.71041 222.61439 -0.00008 0.00000 0.00000 0.00000 - C 4.76117 1.16841 -0.08293 0.07545 0.02491 0.00586 -1730.59923 1256.54126 622.37804 0.01824 0.00000 0.00000 0.00000 - C 6.26386 1.20744 -0.01091 -0.07938 0.01029 -0.01136 657.58041 173.91081 1071.23049 0.00190 0.00000 0.00000 0.00000 - C 4.39700 0.00565 10.15366 -0.00517 -0.06409 0.01771 2080.42874 -1569.33802 -36.62908 0.03186 0.00000 0.00000 0.00000 - C 7.33225 0.01923 10.01578 -0.05146 0.01215 -0.03898 124.74633 1463.06508 -1026.74902 -0.01328 0.00000 0.00000 0.00000 - C 5.04063 1.15868 9.87837 0.10332 0.05609 0.04568 2312.82044 -2285.05625 884.31071 -0.01328 0.00000 0.00000 0.00000 - C 6.54535 1.27157 9.94187 0.00194 -0.02871 -0.03561 478.37027 -137.91986 469.00327 -0.01368 0.00000 0.00000 0.00000 - C 4.17530 2.41797 -0.10639 -0.09898 0.02202 0.03119 -1417.91211 -1641.68868 -444.84786 0.00674 0.00000 0.00000 0.00000 - C 6.89739 2.46962 -0.11770 0.04445 -0.01896 0.05198 -2897.34418 1684.13354 244.81607 -0.00055 0.00000 0.00000 0.00000 - C 4.79175 3.65342 0.13378 0.02047 0.01818 -0.02342 -1739.54855 1819.93007 -1035.33784 -0.01609 0.00000 0.00000 0.00000 - C 6.24815 3.66122 0.18244 -0.06442 0.02453 -0.03250 -420.78140 -94.10900 -1355.24173 0.01147 0.00000 0.00000 0.00000 - C 4.45026 2.39876 10.19821 -0.05899 0.02854 -0.04090 1041.71372 1976.43398 1623.60924 0.02318 0.00000 0.00000 0.00000 - C 7.21721 2.53330 9.68542 0.01991 -0.04128 0.05575 10.92975 810.56015 -1267.97647 -0.01156 0.00000 0.00000 0.00000 - C 5.04677 3.64006 10.21227 0.08159 0.04591 -0.02270 1574.76805 934.00514 1011.57816 -0.01786 0.00000 0.00000 0.00000 - C 6.49636 3.73416 9.97248 0.02491 -0.00191 -0.00123 1721.07631 688.69301 -1936.13890 0.00577 0.00000 0.00000 0.00000 -32 -time= 36.000 (fs) Energy= -186.37571 (Hartree) Temperature= 2053.096 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.14270 -0.00560 -0.08327 -0.03033 -0.04189 0.01647 -2829.46723 719.27566 -909.37176 -0.01655 0.00000 0.00000 0.00000 - C 2.59113 0.01717 -0.03046 0.07698 0.02775 -0.03614 -1642.19984 -1479.06299 -1014.79803 0.00782 0.00000 0.00000 0.00000 - C 0.54276 1.18784 -0.07354 -0.02453 0.05597 -0.01866 269.83103 -925.10732 -497.61065 0.02241 0.00000 0.00000 0.00000 - C 1.94023 1.25790 -0.34095 -0.00117 -0.01142 0.07442 -1489.61277 496.82881 -344.18759 -0.01893 0.00000 0.00000 0.00000 - C 0.26236 -0.06342 9.80241 -0.06365 0.04741 0.06091 327.48506 258.05287 -204.02588 0.00955 0.00000 0.00000 0.00000 - C 3.01131 0.07127 10.36042 0.03154 -0.00277 -0.04016 -969.49243 -174.34529 492.58630 0.00936 0.00000 0.00000 0.00000 - C 0.92475 1.18391 9.99219 0.02256 0.03098 -0.02923 346.67549 -894.08634 -241.41382 -0.01216 0.00000 0.00000 0.00000 - C 2.41419 1.28608 10.06710 -0.10197 0.00659 0.01553 -403.03673 1345.06751 567.01670 0.01210 0.00000 0.00000 0.00000 - C -0.20179 2.47866 0.05589 0.02133 -0.04427 -0.04495 173.69609 849.65142 762.50596 -0.02377 0.00000 0.00000 0.00000 - C 2.64820 2.45872 -0.04067 0.05382 -0.00133 -0.03795 -25.07509 -1018.70702 -1810.11754 -0.02137 0.00000 0.00000 0.00000 - C 0.59456 3.62344 -0.08976 -0.05835 0.05886 0.01915 -2228.12129 -1844.78212 -646.38811 0.00881 0.00000 0.00000 0.00000 - C 1.99004 3.72227 -0.00803 -0.02915 -0.06230 -0.00604 731.33446 -599.54385 925.59695 0.03019 0.00000 0.00000 0.00000 - C 0.20878 2.43181 9.87145 -0.03786 -0.00163 0.00622 1255.25917 -879.78972 1179.43128 -0.01542 0.00000 0.00000 0.00000 - C 3.01393 2.54312 10.04978 0.03506 -0.00162 0.04262 -156.66028 -37.30792 250.23086 -0.00509 0.00000 0.00000 0.00000 - C 0.85455 3.65615 10.14220 0.06366 0.00065 -0.03972 1991.93080 -122.73827 -21.24169 0.02053 0.00000 0.00000 0.00000 - C 2.32442 3.80407 10.22550 -0.03976 -0.08008 -0.00133 1344.29034 -539.56867 1024.34843 -0.01005 0.00000 0.00000 0.00000 - C 4.06205 -0.02539 -0.02962 -0.02948 -0.00855 0.01518 451.50137 -1831.55967 1461.18184 -0.00991 0.00000 0.00000 0.00000 - C 6.87938 0.00678 0.08464 0.09227 -0.03490 -0.00874 1011.02889 1270.13417 188.72470 0.00149 0.00000 0.00000 0.00000 - C 4.74708 1.18192 -0.07651 0.08619 -0.00801 0.00815 -1408.37458 1351.02541 642.47818 0.01465 0.00000 0.00000 0.00000 - C 6.26712 1.20959 -0.00073 -0.09376 0.02297 -0.01288 326.16341 215.18659 1017.41435 0.00053 0.00000 0.00000 0.00000 - C 4.41746 -0.01258 10.15403 -0.03021 -0.04116 0.02191 2045.54594 -1823.22039 36.57010 0.03470 0.00000 0.00000 0.00000 - C 7.33137 0.03426 10.00397 -0.03868 -0.00066 -0.03773 -88.14070 1503.61759 -1180.72511 -0.00962 0.00000 0.00000 0.00000 - C 5.06787 1.13829 9.88904 0.08077 0.08441 0.04830 2723.51932 -2038.97780 1066.77863 -0.01550 0.00000 0.00000 0.00000 - C 6.55018 1.26902 9.94506 0.00360 -0.02046 -0.03774 483.22424 -255.30588 319.16785 -0.00615 0.00000 0.00000 0.00000 - C 4.15714 2.40257 -0.10952 -0.09277 0.05231 0.03104 -1816.56318 -1540.23557 -313.42918 0.00686 0.00000 0.00000 0.00000 - C 6.87044 2.48557 -0.11312 0.07191 -0.03917 0.04867 -2695.29714 1595.06118 457.43367 0.00268 0.00000 0.00000 0.00000 - C 4.77531 3.67225 0.12253 0.03041 -0.01450 -0.02111 -1643.86477 1882.99183 -1125.13465 -0.01721 0.00000 0.00000 0.00000 - C 6.24131 3.66129 0.16764 -0.07327 0.04839 -0.02641 -683.52153 7.62557 -1480.36590 0.01229 0.00000 0.00000 0.00000 - C 4.45817 2.41957 10.21265 -0.05318 -0.00547 -0.04633 791.80809 2081.17457 1444.48087 0.00585 0.00000 0.00000 0.00000 - C 7.21814 2.53965 9.67513 0.02957 -0.04629 0.05849 92.88512 635.16042 -1029.96346 -0.01814 0.00000 0.00000 0.00000 - C 5.06578 3.65123 10.22138 0.08039 0.03047 -0.02595 1900.72299 1117.14746 911.41147 -0.00584 0.00000 0.00000 0.00000 - C 6.51448 3.74093 9.95319 0.01805 -0.00049 0.00426 1812.52575 676.33776 -1928.58475 0.00589 0.00000 0.00000 0.00000 -32 -time= 37.000 (fs) Energy= -186.37602 (Hartree) Temperature= 2014.726 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.17179 -0.00024 -0.09154 -0.00446 -0.04714 0.01656 -2908.41727 535.93193 -827.23852 -0.01543 0.00000 0.00000 0.00000 - C 2.57813 0.00375 -0.04193 0.08564 0.03934 -0.03149 -1300.10453 -1341.45480 -1146.73289 0.00394 0.00000 0.00000 0.00000 - C 0.54440 1.18103 -0.07920 -0.03895 0.06105 -0.01474 164.87528 -680.66809 -566.19856 0.01938 0.00000 0.00000 0.00000 - C 1.92552 1.26232 -0.34128 0.00979 -0.02826 0.06931 -1470.46954 442.02126 -33.45778 -0.01742 0.00000 0.00000 0.00000 - C 0.26298 -0.05894 9.80290 -0.05623 0.03439 0.06002 61.15917 448.36347 49.04017 0.00379 0.00000 0.00000 0.00000 - C 3.00306 0.06944 10.36362 0.05088 0.00365 -0.04205 -824.57033 -182.85791 319.92637 -0.00276 0.00000 0.00000 0.00000 - C 0.92909 1.17639 9.98862 0.02104 0.03905 -0.02560 433.65105 -752.62844 -357.45818 -0.00313 0.00000 0.00000 0.00000 - C 2.40604 1.29959 10.07331 -0.08958 -0.01725 0.01595 -814.75410 1350.52948 621.57026 0.01146 0.00000 0.00000 0.00000 - C -0.19920 2.48520 0.06154 0.00003 -0.05975 -0.04560 258.38119 654.46889 565.85194 -0.02216 0.00000 0.00000 0.00000 - C 2.65016 2.44864 -0.06004 0.04399 0.00440 -0.02980 196.06321 -1007.77487 -1936.73782 -0.01383 0.00000 0.00000 0.00000 - C 0.57024 3.60770 -0.09534 -0.02882 0.08068 0.02031 -2431.64921 -1573.72848 -557.50666 0.00834 0.00000 0.00000 0.00000 - C 1.99604 3.71381 0.00083 -0.05497 -0.06767 -0.01289 600.03422 -845.37923 885.92661 0.02433 0.00000 0.00000 0.00000 - C 0.21957 2.42308 9.88331 -0.04095 0.00974 0.00100 1079.83719 -872.31292 1185.96893 -0.01723 0.00000 0.00000 0.00000 - C 3.01382 2.54269 10.05399 0.04824 0.00304 0.04431 -10.34272 -43.32482 420.96364 -0.00038 0.00000 0.00000 0.00000 - C 0.87677 3.65497 10.14036 0.04345 0.00124 -0.04025 2221.03530 -118.08061 -183.84399 0.01413 0.00000 0.00000 0.00000 - C 2.33602 3.79547 10.23552 -0.04635 -0.06895 -0.00388 1159.61385 -859.32276 1002.41827 0.00225 0.00000 0.00000 0.00000 - C 4.06528 -0.04376 -0.01462 -0.04616 0.02824 0.00560 323.34718 -1837.16619 1499.91808 -0.00608 0.00000 0.00000 0.00000 - C 6.89311 0.01785 0.08614 0.06828 -0.04330 -0.00954 1373.22649 1106.61809 149.82241 0.00361 0.00000 0.00000 0.00000 - C 4.73676 1.19488 -0.06985 0.09271 -0.03828 0.01038 -1032.26786 1296.50719 665.54599 0.00975 0.00000 0.00000 0.00000 - C 6.26648 1.21265 0.00875 -0.10135 0.03212 -0.01375 -63.62859 305.94819 948.19512 -0.00225 0.00000 0.00000 0.00000 - C 4.43634 -0.03221 10.15528 -0.04797 -0.01057 0.02366 1888.80412 -1962.70150 125.81356 0.03597 0.00000 0.00000 0.00000 - C 7.32891 0.04903 9.99081 -0.02401 -0.01450 -0.03591 -245.36388 1476.76810 -1316.53255 -0.00576 0.00000 0.00000 0.00000 - C 5.09798 1.12169 9.90151 0.05432 0.10063 0.04956 3011.04094 -1660.02416 1247.70483 -0.01764 0.00000 0.00000 0.00000 - C 6.55508 1.26566 9.94666 0.00584 -0.01025 -0.03873 490.23562 -335.08639 159.22955 0.00242 0.00000 0.00000 0.00000 - C 4.13546 2.38956 -0.11133 -0.08223 0.07625 0.02934 -2167.88258 -1300.91413 -181.12794 0.00663 0.00000 0.00000 0.00000 - C 6.84687 2.49966 -0.10662 0.09174 -0.05782 0.04498 -2357.08667 1408.80864 649.68394 0.00568 0.00000 0.00000 0.00000 - C 4.76038 3.69018 0.11059 0.04123 -0.04835 -0.01785 -1492.73697 1793.30369 -1193.67870 -0.01553 0.00000 0.00000 0.00000 - C 6.23158 3.66335 0.15199 -0.07650 0.06840 -0.02042 -973.03080 206.01152 -1564.91511 0.01104 0.00000 0.00000 0.00000 - C 4.46378 2.43982 10.22496 -0.04497 -0.03127 -0.04922 560.99258 2025.33403 1231.24982 -0.00984 0.00000 0.00000 0.00000 - C 7.22027 2.54400 9.66739 0.03818 -0.04953 0.06046 212.67457 435.12520 -773.57082 -0.02457 0.00000 0.00000 0.00000 - C 5.08778 3.66347 10.22929 0.07677 0.01052 -0.02853 2199.90609 1224.19982 790.32177 0.00537 0.00000 0.00000 0.00000 - C 6.53306 3.74756 9.93439 0.01131 -0.00002 0.00948 1857.42696 663.48579 -1880.15174 0.00591 0.00000 0.00000 0.00000 -32 -time= 38.000 (fs) Energy= -186.37103 (Hartree) Temperature= 1896.549 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.20032 0.00306 -0.09893 0.02629 -0.04831 0.01564 -2853.30937 329.98315 -738.89055 -0.01315 0.00000 0.00000 0.00000 - C 2.56896 -0.00772 -0.05440 0.08786 0.04440 -0.02583 -917.72884 -1147.00332 -1246.48721 -0.00030 0.00000 0.00000 0.00000 - C 0.54442 1.17689 -0.08533 -0.05177 0.06187 -0.01079 1.73738 -414.26771 -612.18217 0.01466 0.00000 0.00000 0.00000 - C 1.91159 1.26548 -0.33878 0.02054 -0.04253 0.06322 -1393.43159 315.53454 250.23574 -0.01562 0.00000 0.00000 0.00000 - C 0.26128 -0.05316 9.80582 -0.04667 0.02119 0.05810 -169.93776 577.47079 292.73286 -0.00236 0.00000 0.00000 0.00000 - C 2.99710 0.06780 10.36502 0.06296 0.00714 -0.04291 -596.05877 -163.31975 140.13198 -0.01394 0.00000 0.00000 0.00000 - C 0.93418 1.17064 9.98409 0.01676 0.04556 -0.02161 508.62330 -574.19944 -453.05662 0.00651 0.00000 0.00000 0.00000 - C 2.39444 1.31205 10.08002 -0.07290 -0.03877 0.01599 -1159.92512 1246.10069 670.93047 0.01026 0.00000 0.00000 0.00000 - C -0.19668 2.48914 0.06520 -0.02035 -0.07430 -0.04460 251.98287 394.06100 365.35866 -0.01830 0.00000 0.00000 0.00000 - C 2.65387 2.43900 -0.08014 0.02947 0.00988 -0.02134 370.70768 -964.37590 -2009.67711 -0.00588 0.00000 0.00000 0.00000 - C 0.54536 3.59566 -0.09994 -0.00098 0.09957 0.02051 -2488.03173 -1204.66532 -460.62185 0.00864 0.00000 0.00000 0.00000 - C 1.99964 3.70281 0.00894 -0.07246 -0.06591 -0.01962 360.52844 -1100.32317 810.89395 0.01662 0.00000 0.00000 0.00000 - C 0.22843 2.41498 9.89491 -0.04208 0.02091 -0.00404 885.44280 -810.55034 1160.06360 -0.01914 0.00000 0.00000 0.00000 - C 3.01569 2.54239 10.05990 0.05720 0.00469 0.04495 186.87990 -29.80490 591.16898 0.00407 0.00000 0.00000 0.00000 - C 0.90019 3.65387 10.13693 0.02014 0.00182 -0.04028 2342.45015 -109.99972 -343.61344 0.00827 0.00000 0.00000 0.00000 - C 2.34543 3.78428 10.24514 -0.04852 -0.05333 -0.00595 941.16209 -1119.12516 961.22524 0.01368 0.00000 0.00000 0.00000 - C 4.06655 -0.06051 0.00023 -0.06165 0.06631 -0.00343 126.74414 -1675.57399 1484.90955 -0.00091 0.00000 0.00000 0.00000 - C 6.90929 0.02687 0.08721 0.03441 -0.04598 -0.00976 1617.37180 901.97169 107.02914 0.00670 0.00000 0.00000 0.00000 - C 4.73048 1.20596 -0.06294 0.09403 -0.06069 0.01222 -627.75161 1107.59818 691.07654 0.00375 0.00000 0.00000 0.00000 - C 6.26173 1.21694 0.01743 -0.10214 0.03646 -0.01397 -475.76281 429.39871 868.09873 -0.00600 0.00000 0.00000 0.00000 - C 4.45280 -0.05177 10.15748 -0.05888 0.02420 0.02342 1645.38818 -1956.37646 219.12857 0.03545 0.00000 0.00000 0.00000 - C 7.32554 0.06283 9.97651 -0.00827 -0.02866 -0.03362 -337.19703 1380.37755 -1430.03695 -0.00214 0.00000 0.00000 0.00000 - C 5.12955 1.10961 9.91570 0.02414 0.10667 0.04957 3156.91023 -1207.36540 1418.50878 -0.01918 0.00000 0.00000 0.00000 - C 6.56010 1.26198 9.94663 0.00917 0.00149 -0.03867 501.73141 -368.48367 -2.96274 0.01181 0.00000 0.00000 0.00000 - C 4.11097 2.37999 -0.11190 -0.06509 0.09053 0.02652 -2448.94777 -956.81273 -56.86655 0.00594 0.00000 0.00000 0.00000 - C 6.82764 2.51103 -0.09846 0.10326 -0.07112 0.04164 -1923.13553 1137.29071 816.84576 0.00790 0.00000 0.00000 0.00000 - C 4.74751 3.70569 0.09822 0.05168 -0.08084 -0.01435 -1286.79593 1550.73622 -1236.57272 -0.01160 0.00000 0.00000 0.00000 - C 6.21897 3.66815 0.13590 -0.07313 0.08071 -0.01544 -1260.80924 480.08530 -1608.93794 0.00755 0.00000 0.00000 0.00000 - C 4.46742 2.45829 10.23496 -0.03411 -0.04931 -0.04999 363.26571 1846.64146 999.20529 -0.02353 0.00000 0.00000 0.00000 - C 7.22390 2.54622 9.66232 0.04549 -0.05067 0.06165 363.19712 221.96719 -507.35397 -0.03075 0.00000 0.00000 0.00000 - C 5.11236 3.67584 10.23582 0.07050 -0.01208 -0.03037 2457.88344 1236.32767 653.86635 0.01507 0.00000 0.00000 0.00000 - C 6.55163 3.75403 9.91645 0.00509 -0.00082 0.01411 1856.81646 646.70213 -1794.15038 0.00591 0.00000 0.00000 0.00000 -32 -time= 39.000 (fs) Energy= -186.36461 (Hartree) Temperature= 1733.402 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.22683 0.00429 -0.10544 0.06110 -0.04681 0.01362 -2651.57526 122.60043 -650.86632 -0.00934 0.00000 0.00000 0.00000 - C 2.56366 -0.01700 -0.06750 0.08422 0.04276 -0.01923 -530.02380 -928.39007 -1310.20807 -0.00456 0.00000 0.00000 0.00000 - C 0.54233 1.17540 -0.09168 -0.06174 0.05955 -0.00717 -208.82429 -148.93869 -635.81812 0.00896 0.00000 0.00000 0.00000 - C 1.89895 1.26680 -0.33379 0.03029 -0.05364 0.05663 -1263.59693 132.13034 498.82333 -0.01387 0.00000 0.00000 0.00000 - C 0.25774 -0.04672 9.81101 -0.03558 0.00911 0.05508 -354.05291 644.41536 519.09344 -0.00849 0.00000 0.00000 0.00000 - C 2.99390 0.06652 10.36463 0.06865 0.00746 -0.04274 -320.27024 -128.86456 -39.09885 -0.02384 0.00000 0.00000 0.00000 - C 0.93977 1.16695 9.97883 0.00965 0.04990 -0.01744 559.86867 -369.89211 -525.97731 0.01607 0.00000 0.00000 0.00000 - C 2.38027 1.32252 10.08716 -0.05221 -0.05584 0.01562 -1417.76680 1047.05473 713.51592 0.00889 0.00000 0.00000 0.00000 - C -0.19508 2.48993 0.06692 -0.03798 -0.08537 -0.04262 160.88509 78.87890 171.74711 -0.01291 0.00000 0.00000 0.00000 - C 2.65865 2.43007 -0.10044 0.00989 0.01460 -0.01313 478.20179 -892.17253 -2029.76758 0.00290 0.00000 0.00000 0.00000 - C 0.52127 3.58806 -0.10356 0.02288 0.11307 0.02015 -2409.31184 -759.79942 -362.04396 0.00866 0.00000 0.00000 0.00000 - C 2.00018 3.68949 0.01598 -0.08195 -0.05661 -0.02627 53.92435 -1331.72517 704.04028 0.00750 0.00000 0.00000 0.00000 - C 0.23528 2.40799 9.90596 -0.04162 0.03100 -0.00891 684.91797 -698.59230 1104.96456 -0.02108 0.00000 0.00000 0.00000 - C 3.01982 2.54229 10.06745 0.06144 0.00275 0.04458 413.22450 -9.74464 754.14426 0.00762 0.00000 0.00000 0.00000 - C 0.92365 3.65288 10.13197 -0.00467 0.00222 -0.03954 2346.47274 -98.96680 -496.09416 0.00355 0.00000 0.00000 0.00000 - C 2.35255 3.77129 10.25418 -0.04619 -0.03439 -0.00754 712.58767 -1298.78445 904.98074 0.02380 0.00000 0.00000 0.00000 - C 4.06527 -0.07402 0.01444 -0.07397 0.10001 -0.01112 -128.12343 -1350.30864 1421.47165 0.00498 0.00000 0.00000 0.00000 - C 6.92632 0.03372 0.08785 -0.00837 -0.04357 -0.00903 1703.51065 685.02960 63.67312 0.01083 0.00000 0.00000 0.00000 - C 4.72824 1.21420 -0.05576 0.08890 -0.07238 0.01338 -224.56298 824.01602 717.67969 -0.00296 0.00000 0.00000 0.00000 - C 6.25297 1.22257 0.02526 -0.09663 0.03588 -0.01365 -875.22668 563.35769 782.32515 -0.00981 0.00000 0.00000 0.00000 - C 4.46631 -0.06970 10.16054 -0.06370 0.05825 0.02196 1351.32267 -1792.98221 306.94768 0.03341 0.00000 0.00000 0.00000 - C 7.32195 0.07501 9.96131 0.00752 -0.04229 -0.03089 -359.62631 1217.96688 -1519.30664 0.00102 0.00000 0.00000 0.00000 - C 5.16105 1.10228 9.93143 -0.00855 0.10551 0.04851 3150.14933 -733.55547 1572.78492 -0.01978 0.00000 0.00000 0.00000 - C 6.56532 1.25848 9.94502 0.01389 0.01397 -0.03760 522.34408 -350.18868 -160.22590 0.02155 0.00000 0.00000 0.00000 - C 4.08465 2.37442 -0.11138 -0.03952 0.09384 0.02321 -2632.18718 -556.92770 52.71801 0.00490 0.00000 0.00000 0.00000 - C 6.81324 2.51913 -0.08887 0.10648 -0.07633 0.03903 -1439.37231 810.31822 958.86787 0.00900 0.00000 0.00000 0.00000 - C 4.73718 3.71739 0.08569 0.05918 -0.10773 -0.01129 -1033.91180 1170.48684 -1253.94711 -0.00640 0.00000 0.00000 0.00000 - C 6.20381 3.67608 0.11972 -0.06278 0.08286 -0.01185 -1516.22312 792.28420 -1618.35374 0.00214 0.00000 0.00000 0.00000 - C 4.46954 2.47414 10.24258 -0.02079 -0.06077 -0.04917 212.50959 1584.76925 762.63504 -0.03488 0.00000 0.00000 0.00000 - C 7.22926 2.54631 9.65992 0.05130 -0.04951 0.06208 536.06864 8.57472 -239.95936 -0.03649 0.00000 0.00000 0.00000 - C 5.13899 3.68730 10.24091 0.06102 -0.03416 -0.03156 2662.85216 1146.09966 508.51694 0.02282 0.00000 0.00000 0.00000 - C 6.56978 3.76025 9.89967 -0.00031 -0.00316 0.01792 1815.81597 621.85063 -1677.26258 0.00584 0.00000 0.00000 0.00000 -32 -time= 40.000 (fs) Energy= -186.36033 (Hartree) Temperature= 1562.176 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.24982 0.00357 -0.11114 0.09726 -0.04374 0.01066 -2298.45439 -71.99064 -569.90537 -0.00400 0.00000 0.00000 0.00000 - C 2.56198 -0.02418 -0.08086 0.07582 0.03599 -0.01194 -167.62704 -718.20385 -1336.12211 -0.00830 0.00000 0.00000 0.00000 - C 0.53783 1.17638 -0.09808 -0.06763 0.05501 -0.00419 -450.69379 98.28970 -639.71933 0.00314 0.00000 0.00000 0.00000 - C 1.88805 1.26590 -0.32671 0.03825 -0.06138 0.04997 -1090.55892 -90.52818 708.34382 -0.01253 0.00000 0.00000 0.00000 - C 0.25289 -0.04016 9.81823 -0.02353 -0.00090 0.05097 -484.14132 655.66305 721.52543 -0.01433 0.00000 0.00000 0.00000 - C 2.99361 0.06558 10.36252 0.06916 0.00514 -0.04153 -29.30877 -93.52701 -210.85693 -0.03219 0.00000 0.00000 0.00000 - C 0.94554 1.16542 9.97307 -0.00007 0.05156 -0.01323 576.72474 -153.00116 -575.84752 0.02485 0.00000 0.00000 0.00000 - C 2.36454 1.33031 10.09464 -0.02809 -0.06726 0.01493 -1572.89469 779.08640 748.31177 0.00756 0.00000 0.00000 0.00000 - C -0.19507 2.48723 0.06684 -0.05092 -0.08983 -0.04049 0.60049 -270.20848 -7.94304 -0.00695 0.00000 0.00000 0.00000 - C 2.66365 2.42210 -0.12046 -0.01434 0.01813 -0.00551 499.28614 -797.52832 -2002.33052 0.01256 0.00000 0.00000 0.00000 - C 0.49906 3.58535 -0.10622 0.04100 0.11844 0.01978 -2220.72819 -271.40595 -266.12638 0.00746 0.00000 0.00000 0.00000 - C 1.99738 3.67441 0.02168 -0.08488 -0.04116 -0.03279 -280.29083 -1508.14589 569.45895 -0.00232 0.00000 0.00000 0.00000 - C 0.24017 2.40254 9.91621 -0.03985 0.03945 -0.01356 489.04056 -545.21037 1024.77720 -0.02284 0.00000 0.00000 0.00000 - C 3.02628 2.54231 10.07649 0.06070 -0.00253 0.04333 645.75655 1.77930 904.65471 0.01007 0.00000 0.00000 0.00000 - C 0.94600 3.65202 10.12560 -0.02947 0.00247 -0.03798 2234.21460 -86.06285 -636.70041 0.00011 0.00000 0.00000 0.00000 - C 2.35753 3.75743 10.26257 -0.03981 -0.01390 -0.00877 497.09273 -1386.49091 838.27596 0.03227 0.00000 0.00000 0.00000 - C 4.06104 -0.08293 0.02764 -0.08003 0.12319 -0.01709 -422.76854 -891.32830 1319.73642 0.01036 0.00000 0.00000 0.00000 - C 6.94234 0.03853 0.08809 -0.05641 -0.03757 -0.00724 1601.83666 481.20646 24.42681 0.01551 0.00000 0.00000 0.00000 - C 4.72968 1.21918 -0.04833 0.07664 -0.07340 0.01361 144.64351 497.88499 743.20771 -0.00948 0.00000 0.00000 0.00000 - C 6.24065 1.22944 0.03221 -0.08556 0.03125 -0.01283 -1231.96110 686.31263 695.74568 -0.01263 0.00000 0.00000 0.00000 - C 4.47671 -0.08456 10.16438 -0.06275 0.08648 0.02017 1039.44922 -1485.63212 383.60863 0.03025 0.00000 0.00000 0.00000 - C 7.31880 0.08499 9.94547 0.02222 -0.05416 -0.02791 -314.83994 998.13054 -1584.17184 0.00387 0.00000 0.00000 0.00000 - C 5.19095 1.09951 9.94849 -0.04154 0.10008 0.04652 2990.19598 -276.82097 1706.64100 -0.01927 0.00000 0.00000 0.00000 - C 6.57090 1.25568 9.94196 0.01992 0.02593 -0.03585 557.86010 -279.65438 -306.34871 0.03060 0.00000 0.00000 0.00000 - C 4.05777 2.37287 -0.10993 -0.00565 0.08740 0.02003 -2687.60518 -154.53951 144.53329 0.00381 0.00000 0.00000 0.00000 - C 6.80374 2.52382 -0.07808 0.10229 -0.07286 0.03689 -950.58480 468.72291 1078.75859 0.00872 0.00000 0.00000 0.00000 - C 4.72965 3.72427 0.07319 0.06027 -0.12394 -0.00891 -752.95817 687.35387 -1249.92964 -0.00110 0.00000 0.00000 0.00000 - C 6.18671 3.68704 0.10370 -0.04607 0.07456 -0.00941 -1710.29681 1096.52016 -1602.13295 -0.00425 0.00000 0.00000 0.00000 - C 4.47074 2.48689 10.24791 -0.00566 -0.06716 -0.04712 119.83687 1275.42550 532.89621 -0.04340 0.00000 0.00000 0.00000 - C 7.23649 2.54439 9.66013 0.05545 -0.04609 0.06171 722.66032 -192.41835 21.01916 -0.04149 0.00000 0.00000 0.00000 - C 5.16703 3.69692 10.24451 0.04783 -0.05197 -0.03231 2804.18132 962.03095 360.24911 0.02804 0.00000 0.00000 0.00000 - C 6.58721 3.76609 9.88429 -0.00463 -0.00714 0.02085 1742.33268 584.29077 -1538.03571 0.00590 0.00000 0.00000 0.00000 -32 -time= 41.000 (fs) Energy= -186.36080 (Hartree) Temperature= 1412.213 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.26784 0.00111 -0.11615 0.12946 -0.03967 0.00750 -1802.36338 -245.55537 -501.39815 0.00226 0.00000 0.00000 0.00000 - C 2.56344 -0.02959 -0.09411 0.06391 0.02651 -0.00427 146.33601 -540.56772 -1324.62774 -0.01096 0.00000 0.00000 0.00000 - C 0.53079 1.17954 -0.10436 -0.06849 0.04864 -0.00201 -703.83718 316.21397 -628.07939 -0.00189 0.00000 0.00000 0.00000 - C 1.87918 1.26255 -0.31792 0.04358 -0.06563 0.04351 -887.10865 -334.56922 878.49776 -0.01183 0.00000 0.00000 0.00000 - C 0.24732 -0.03394 9.82718 -0.01101 -0.00843 0.04588 -557.55088 622.62914 895.12530 -0.01951 0.00000 0.00000 0.00000 - C 2.99612 0.06489 10.35882 0.06563 0.00112 -0.03942 251.55479 -68.58321 -369.37134 -0.03859 0.00000 0.00000 0.00000 - C 0.95105 1.16604 9.96703 -0.01185 0.05051 -0.00916 550.62555 62.25307 -603.63496 0.03242 0.00000 0.00000 0.00000 - C 2.34838 1.33503 10.10239 -0.00166 -0.07287 0.01413 -1615.97540 472.32349 775.05078 0.00611 0.00000 0.00000 0.00000 - C -0.19712 2.48102 0.06512 -0.05817 -0.08540 -0.03877 -205.24280 -621.19618 -171.33764 -0.00136 0.00000 0.00000 0.00000 - C 2.66784 2.41521 -0.13981 -0.04153 0.02016 0.00125 418.98750 -688.53257 -1934.98738 0.02252 0.00000 0.00000 0.00000 - C 0.47950 3.58754 -0.10797 0.05264 0.11386 0.01986 -1955.49671 219.44917 -174.35158 0.00470 0.00000 0.00000 0.00000 - C 1.99127 3.65834 0.02579 -0.08304 -0.02200 -0.03906 -610.79407 -1606.96373 411.33313 -0.01195 0.00000 0.00000 0.00000 - C 0.24323 2.39893 9.92545 -0.03700 0.04580 -0.01790 306.05455 -361.34901 923.98172 -0.02411 0.00000 0.00000 0.00000 - C 3.03490 2.54222 10.08688 0.05527 -0.01012 0.04142 862.20124 -8.53954 1039.14878 0.01166 0.00000 0.00000 0.00000 - C 0.96615 3.65130 10.11798 -0.05273 0.00274 -0.03565 2015.00818 -72.23162 -761.79906 -0.00216 0.00000 0.00000 0.00000 - C 2.36067 3.74362 10.27022 -0.03029 0.00607 -0.00977 313.94715 -1380.57989 765.17846 0.03890 0.00000 0.00000 0.00000 - C 4.05377 -0.08646 0.03955 -0.07725 0.13141 -0.02161 -727.31091 -353.50411 1191.43976 0.01400 0.00000 0.00000 0.00000 - C 6.95536 0.04161 0.08803 -0.10325 -0.02978 -0.00504 1302.09949 307.78517 -6.04265 0.01968 0.00000 0.00000 0.00000 - C 4.73416 1.22097 -0.04068 0.05773 -0.06623 0.01295 447.93385 178.89529 764.84117 -0.01470 0.00000 0.00000 0.00000 - C 6.22543 1.23726 0.03834 -0.06969 0.02400 -0.01161 -1522.57476 781.87583 612.62718 -0.01345 0.00000 0.00000 0.00000 - C 4.48410 -0.09525 10.16886 -0.05624 0.10540 0.01855 739.28209 -1069.53613 447.83898 0.02638 0.00000 0.00000 0.00000 - C 7.31669 0.09234 9.92921 0.03469 -0.06298 -0.02476 -210.93058 734.48063 -1626.12074 0.00646 0.00000 0.00000 0.00000 - C 5.21783 1.10091 9.96667 -0.07227 0.09270 0.04386 2688.35665 140.08743 1818.13337 -0.01784 0.00000 0.00000 0.00000 - C 6.57704 1.25406 9.93758 0.02647 0.03580 -0.03363 613.39481 -162.32454 -437.62769 0.03800 0.00000 0.00000 0.00000 - C 4.03187 2.37493 -0.10774 0.03392 0.07443 0.01742 -2590.03354 205.62808 218.93363 0.00306 0.00000 0.00000 0.00000 - C 6.79879 2.52535 -0.06629 0.09234 -0.06240 0.03455 -494.55483 153.23665 1179.45427 0.00713 0.00000 0.00000 0.00000 - C 4.72489 3.72582 0.06089 0.05232 -0.12571 -0.00700 -475.61332 155.61078 -1230.03826 0.00309 0.00000 0.00000 0.00000 - C 6.16851 3.70053 0.08801 -0.02445 0.05792 -0.00739 -1819.86228 1348.75751 -1568.49202 -0.01029 0.00000 0.00000 0.00000 - C 4.47166 2.49636 10.25110 0.01048 -0.06985 -0.04421 91.59521 946.82406 318.46079 -0.04893 0.00000 0.00000 0.00000 - C 7.24563 2.54068 9.66282 0.05780 -0.04064 0.06052 914.41527 -370.12049 269.40187 -0.04529 0.00000 0.00000 0.00000 - C 5.19575 3.70401 10.24665 0.03053 -0.06263 -0.03275 2871.89631 708.87076 213.42439 0.03027 0.00000 0.00000 0.00000 - C 6.60366 3.77138 9.87044 -0.00781 -0.01260 0.02296 1645.56064 529.23229 -1384.96273 0.00623 0.00000 0.00000 0.00000 -32 -time= 42.000 (fs) Energy= -186.36729 (Hartree) Temperature= 1300.332 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.27977 -0.00282 -0.12062 0.15051 -0.03448 0.00533 -1192.75463 -393.70576 -446.88521 0.00829 0.00000 0.00000 0.00000 - C 2.56741 -0.03366 -0.10688 0.04954 0.01676 0.00334 397.07506 -407.41712 -1277.70292 -0.01222 0.00000 0.00000 0.00000 - C 0.52133 1.18451 -0.11042 -0.06401 0.04043 -0.00063 -946.06756 497.12273 -605.79033 -0.00535 0.00000 0.00000 0.00000 - C 1.87249 1.25672 -0.30781 0.04576 -0.06639 0.03744 -668.29052 -583.13698 1011.43120 -0.01178 0.00000 0.00000 0.00000 - C 0.24157 -0.02835 9.83755 0.00138 -0.01346 0.03995 -574.95515 558.44247 1036.80727 -0.02369 0.00000 0.00000 0.00000 - C 3.00116 0.06429 10.35372 0.05910 -0.00359 -0.03647 504.12896 -60.76212 -510.55785 -0.04276 0.00000 0.00000 0.00000 - C 0.95581 1.16867 9.96092 -0.02454 0.04700 -0.00528 476.14476 262.99975 -611.40154 0.03832 0.00000 0.00000 0.00000 - C 2.33294 1.33659 10.11033 0.02541 -0.07344 0.01330 -1544.37105 155.41791 794.45667 0.00432 0.00000 0.00000 0.00000 - C -0.20142 2.47166 0.06193 -0.05994 -0.07175 -0.03758 -429.99079 -935.63856 -319.48048 0.00314 0.00000 0.00000 0.00000 - C 2.67015 2.40947 -0.15817 -0.06828 0.02045 0.00696 231.14662 -573.83947 -1836.19892 0.03170 0.00000 0.00000 0.00000 - C 0.46302 3.59422 -0.10883 0.05845 0.09938 0.02044 -1648.38893 668.13462 -85.83072 0.00078 0.00000 0.00000 0.00000 - C 1.98211 3.64216 0.02813 -0.07806 -0.00186 -0.04470 -916.20439 -1617.87348 233.79033 -0.02056 0.00000 0.00000 0.00000 - C 0.24465 2.39733 9.93352 -0.03312 0.04983 -0.02179 141.95756 -159.06715 806.95181 -0.02450 0.00000 0.00000 0.00000 - C 3.04534 2.54174 10.09844 0.04582 -0.01845 0.03904 1043.37493 -48.95573 1155.82955 0.01259 0.00000 0.00000 0.00000 - C 0.98319 3.65072 10.10929 -0.07275 0.00329 -0.03258 1704.63721 -57.70502 -868.76892 -0.00352 0.00000 0.00000 0.00000 - C 2.36243 3.73073 10.27711 -0.01895 0.02351 -0.01075 176.52922 -1289.21177 688.63475 0.04336 0.00000 0.00000 0.00000 - C 4.04373 -0.08453 0.05002 -0.06517 0.12422 -0.02526 -1003.73346 193.76845 1046.48065 0.01519 0.00000 0.00000 0.00000 - C 6.96359 0.04333 0.08777 -0.14056 -0.02173 -0.00350 822.45621 172.71315 -26.11064 0.02197 0.00000 0.00000 0.00000 - C 4.74075 1.22000 -0.03288 0.03354 -0.05414 0.01156 659.11652 -96.98150 779.97284 -0.01770 0.00000 0.00000 0.00000 - C 6.20813 1.24566 0.04370 -0.04989 0.01534 -0.01004 -1729.94643 840.78069 536.04192 -0.01178 0.00000 0.00000 0.00000 - C 4.48886 -0.10118 10.17387 -0.04475 0.11379 0.01733 476.57334 -592.51275 500.93444 0.02223 0.00000 0.00000 0.00000 - C 7.31608 0.09679 9.91274 0.04384 -0.06771 -0.02148 -60.74697 444.78566 -1647.25893 0.00878 0.00000 0.00000 0.00000 - C 5.24050 1.10598 9.98574 -0.09782 0.08485 0.04069 2266.51386 507.25204 1906.94111 -0.01591 0.00000 0.00000 0.00000 - C 6.58394 1.25396 9.93206 0.03212 0.04210 -0.03109 690.44965 -10.02626 -552.15306 0.04307 0.00000 0.00000 0.00000 - C 4.00859 2.37989 -0.10496 0.07422 0.05853 0.01541 -2327.66095 495.91402 278.57640 0.00280 0.00000 0.00000 0.00000 - C 6.79781 2.52429 -0.05367 0.07872 -0.04804 0.03143 -98.05182 -105.96285 1261.62494 0.00455 0.00000 0.00000 0.00000 - C 4.72247 3.72223 0.04890 0.03541 -0.11306 -0.00503 -241.49416 -359.10413 -1198.71409 0.00546 0.00000 0.00000 0.00000 - C 6.15021 3.71570 0.07279 -0.00024 0.03636 -0.00502 -1830.31283 1517.04172 -1522.35672 -0.01451 0.00000 0.00000 0.00000 - C 4.47295 2.50255 10.25234 0.02669 -0.06994 -0.04066 129.41304 619.11442 124.62008 -0.05127 0.00000 0.00000 0.00000 - C 7.25667 2.53552 9.66783 0.05822 -0.03354 0.05846 1103.26862 -516.15229 500.45014 -0.04746 0.00000 0.00000 0.00000 - C 5.22431 3.70822 10.24736 0.00945 -0.06515 -0.03298 2855.86858 421.82628 70.92800 0.02959 0.00000 0.00000 0.00000 - C 6.61901 3.77591 9.85819 -0.00994 -0.01917 0.02430 1534.31550 452.73903 -1225.26178 0.00684 0.00000 0.00000 0.00000 -32 -time= 43.000 (fs) Energy= -186.37981 (Hartree) Temperature= 1230.899 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.28502 -0.00795 -0.12465 0.15425 -0.02764 0.00525 -525.41018 -512.49859 -402.59286 0.01284 0.00000 0.00000 0.00000 - C 2.57318 -0.03686 -0.11887 0.03348 0.00842 0.01043 576.35471 -319.06951 -1198.95448 -0.01201 0.00000 0.00000 0.00000 - C 0.50977 1.19086 -0.11619 -0.05449 0.03016 0.00001 -1155.61986 634.61263 -577.37176 -0.00683 0.00000 0.00000 0.00000 - C 1.86799 1.24851 -0.29671 0.04465 -0.06374 0.03165 -449.79991 -820.80105 1110.54950 -0.01216 0.00000 0.00000 0.00000 - C 0.23617 -0.02359 9.84900 0.01305 -0.01629 0.03337 -540.03371 475.66477 1144.73954 -0.02656 0.00000 0.00000 0.00000 - C 3.00833 0.06357 10.34740 0.05045 -0.00818 -0.03291 716.44807 -72.10440 -631.39912 -0.04455 0.00000 0.00000 0.00000 - C 0.95934 1.17306 9.95491 -0.03639 0.04164 -0.00149 352.92204 438.92808 -601.43929 0.04218 0.00000 0.00000 0.00000 - C 2.31930 1.33510 10.11841 0.05091 -0.07012 0.01243 -1363.08114 -148.38827 807.41267 0.00216 0.00000 0.00000 0.00000 - C -0.20792 2.45989 0.05738 -0.05757 -0.05076 -0.03652 -649.50711 -1176.87207 -454.58531 0.00623 0.00000 0.00000 0.00000 - C 2.66959 2.40485 -0.17531 -0.08984 0.01896 0.01181 -55.76855 -462.12358 -1714.31156 0.03883 0.00000 0.00000 0.00000 - C 0.44973 3.60457 -0.10882 0.06015 0.07719 0.02121 -1328.65041 1034.37861 0.89572 -0.00332 0.00000 0.00000 0.00000 - C 1.97027 3.62674 0.02854 -0.07105 0.01707 -0.04949 -1183.88901 -1542.67473 41.71351 -0.02737 0.00000 0.00000 0.00000 - C 0.24466 2.39783 9.94030 -0.02826 0.05148 -0.02511 1.24425 49.83351 677.89292 -0.02367 0.00000 0.00000 0.00000 - C 3.05708 2.54053 10.11098 0.03334 -0.02597 0.03644 1174.62574 -120.76103 1254.00267 0.01296 0.00000 0.00000 0.00000 - C 0.99644 3.65031 10.09974 -0.08794 0.00434 -0.02879 1324.39400 -41.49420 -955.63145 -0.00436 0.00000 0.00000 0.00000 - C 2.36334 3.71945 10.28321 -0.00738 0.03698 -0.01189 91.13456 -1128.57711 610.12175 0.04542 0.00000 0.00000 0.00000 - C 4.03158 -0.07768 0.05893 -0.04587 0.10512 -0.02846 -1214.99462 684.32483 891.21231 0.01403 0.00000 0.00000 0.00000 - C 6.96573 0.04410 0.08738 -0.16101 -0.01451 -0.00384 214.11370 76.34760 -38.91212 0.02118 0.00000 0.00000 0.00000 - C 4.74836 1.21690 -0.02502 0.00612 -0.03990 0.00968 760.53454 -310.13080 786.64552 -0.01792 0.00000 0.00000 0.00000 - C 6.18970 1.25426 0.04838 -0.02711 0.00628 -0.00821 -1842.52488 859.59728 468.16911 -0.00772 0.00000 0.00000 0.00000 - C 4.49158 -0.10222 10.17932 -0.02966 0.11277 0.01645 271.89604 -103.77547 545.14755 0.01805 0.00000 0.00000 0.00000 - C 7.31727 0.09828 9.89624 0.04906 -0.06769 -0.01809 118.97902 149.26946 -1649.62685 0.01090 0.00000 0.00000 0.00000 - C 5.25806 1.11421 10.00548 -0.11548 0.07733 0.03690 1756.52179 823.17134 1973.37640 -0.01384 0.00000 0.00000 0.00000 - C 6.59179 1.25556 9.92557 0.03513 0.04373 -0.02820 784.53607 160.09899 -649.19558 0.04526 0.00000 0.00000 0.00000 - C 3.98950 2.38695 -0.10169 0.10849 0.04259 0.01380 -1909.69485 706.38876 326.40196 0.00274 0.00000 0.00000 0.00000 - C 6.80005 2.52135 -0.04043 0.06318 -0.03285 0.02724 224.07498 -294.07387 1323.75803 0.00138 0.00000 0.00000 0.00000 - C 4.72161 3.71427 0.03732 0.01269 -0.08987 -0.00254 -86.51321 -796.23894 -1157.72915 0.00602 0.00000 0.00000 0.00000 - C 6.13283 3.73156 0.05814 0.02388 0.01352 -0.00196 -1737.75594 1585.99627 -1464.76523 -0.01594 0.00000 0.00000 0.00000 - C 4.47525 2.50561 10.25189 0.04188 -0.06810 -0.03663 230.29386 305.67552 -45.59128 -0.05040 0.00000 0.00000 0.00000 - C 7.26948 2.52927 9.67493 0.05653 -0.02527 0.05556 1281.40282 -624.87579 710.37508 -0.04770 0.00000 0.00000 0.00000 - C 5.25178 3.70960 10.24670 -0.01400 -0.06041 -0.03301 2747.93766 137.80384 -65.57566 0.02646 0.00000 0.00000 0.00000 - C 6.63316 3.77943 9.84755 -0.01129 -0.02638 0.02502 1415.82955 352.36789 -1064.73255 0.00770 0.00000 0.00000 0.00000 -32 -time= 44.000 (fs) Energy= -186.39721 (Hartree) Temperature= 1198.251 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.28379 -0.01391 -0.12825 0.13884 -0.01863 0.00766 123.34245 -596.48824 -360.07417 0.01516 0.00000 0.00000 0.00000 - C 2.57998 -0.03954 -0.12981 0.01648 0.00220 0.01660 680.48476 -268.22333 -1093.29664 -0.01062 0.00000 0.00000 0.00000 - C 0.49664 1.19808 -0.12166 -0.04088 0.01783 0.00010 -1313.50092 722.30478 -546.67442 -0.00637 0.00000 0.00000 0.00000 - C 1.86553 1.23817 -0.28492 0.04047 -0.05778 0.02598 -246.19887 -1033.72187 1178.91534 -0.01252 0.00000 0.00000 0.00000 - C 0.23158 -0.01975 9.86118 0.02355 -0.01730 0.02637 -458.80458 384.83874 1218.19658 -0.02790 0.00000 0.00000 0.00000 - C 3.01714 0.06255 10.34010 0.04047 -0.01216 -0.02885 881.41193 -101.18268 -730.31841 -0.04391 0.00000 0.00000 0.00000 - C 0.96122 1.17889 9.94915 -0.04544 0.03516 0.00225 187.73697 583.18453 -575.50386 0.04368 0.00000 0.00000 0.00000 - C 2.30845 1.33088 10.12655 0.07244 -0.06415 0.01145 -1085.73047 -422.69122 814.51748 -0.00020 0.00000 0.00000 0.00000 - C -0.21638 2.44671 0.05161 -0.05257 -0.02555 -0.03501 -846.66751 -1318.62231 -577.42607 0.00793 0.00000 0.00000 0.00000 - C 2.66545 2.40124 -0.19107 -0.10155 0.01609 0.01619 -414.36877 -361.25293 -1575.68414 0.04278 0.00000 0.00000 0.00000 - C 0.43958 3.61747 -0.10796 0.05957 0.05037 0.02167 -1015.95852 1290.07618 86.20772 -0.00658 0.00000 0.00000 0.00000 - C 1.95620 3.61282 0.02695 -0.06266 0.03331 -0.05310 -1406.91075 -1391.96971 -159.68283 -0.03182 0.00000 0.00000 0.00000 - C 0.24353 2.40038 9.94570 -0.02222 0.05080 -0.02769 -112.53693 254.40041 540.80682 -0.02135 0.00000 0.00000 0.00000 - C 3.06955 2.53834 10.12432 0.01916 -0.03145 0.03375 1246.40630 -218.84233 1334.00435 0.01289 0.00000 0.00000 0.00000 - C 1.00544 3.65009 10.08953 -0.09695 0.00604 -0.02425 900.07876 -21.82576 -1020.71886 -0.00513 0.00000 0.00000 0.00000 - C 2.36391 3.71025 10.28851 0.00297 0.04561 -0.01344 56.61403 -919.74486 529.85468 0.04507 0.00000 0.00000 0.00000 - C 4.01823 -0.06697 0.06622 -0.02281 0.07939 -0.03124 -1335.02573 1071.05408 729.28468 0.01118 0.00000 0.00000 0.00000 - C 6.96128 0.04424 0.08686 -0.16174 -0.00865 -0.00648 -445.28094 13.90471 -52.29668 0.01695 0.00000 0.00000 0.00000 - C 4.75581 1.21235 -0.01718 -0.02212 -0.02535 0.00759 744.76713 -454.21849 783.80677 -0.01548 0.00000 0.00000 0.00000 - C 6.17117 1.26265 0.05248 -0.00266 -0.00255 -0.00618 -1853.71337 839.19457 410.22865 -0.00184 0.00000 0.00000 0.00000 - C 4.49296 -0.09866 10.18514 -0.01293 0.10476 0.01564 138.07060 355.60492 582.36000 0.01389 0.00000 0.00000 0.00000 - C 7.32037 0.09697 9.87989 0.05010 -0.06289 -0.01457 310.12439 -131.06948 -1634.80060 0.01291 0.00000 0.00000 0.00000 - C 5.27005 1.12512 10.02565 -0.12336 0.07045 0.03226 1198.42805 1090.67311 2017.00476 -0.01185 0.00000 0.00000 0.00000 - C 6.60063 1.25884 9.91829 0.03418 0.04036 -0.02490 884.23459 327.59666 -728.22548 0.04433 0.00000 0.00000 0.00000 - C 3.97578 2.39536 -0.09805 0.13037 0.02795 0.01206 -1371.58546 840.29089 364.57457 0.00237 0.00000 0.00000 0.00000 - C 6.80472 2.51724 -0.02680 0.04701 -0.01902 0.02211 466.46439 -410.63982 1363.03121 -0.00206 0.00000 0.00000 0.00000 - C 4.72130 3.70311 0.02626 -0.01100 -0.06155 0.00049 -30.83303 -1115.61970 -1106.42937 0.00548 0.00000 0.00000 0.00000 - C 6.11734 3.74712 0.04419 0.04521 -0.00794 0.00167 -1549.28331 1556.12242 -1394.84484 -0.01458 0.00000 0.00000 0.00000 - C 4.47912 2.50576 10.24998 0.05491 -0.06475 -0.03226 386.63442 15.36788 -190.61818 -0.04685 0.00000 0.00000 0.00000 - C 7.28389 2.52234 9.68389 0.05254 -0.01628 0.05178 1440.84265 -693.35021 896.23251 -0.04578 0.00000 0.00000 0.00000 - C 5.27724 3.70848 10.24475 -0.03730 -0.05064 -0.03279 2545.57530 -112.63610 -194.95870 0.02150 0.00000 0.00000 0.00000 - C 6.64612 3.78171 9.83847 -0.01212 -0.03359 0.02531 1295.18244 227.48514 -907.47287 0.00869 0.00000 0.00000 0.00000 -32 -time= 45.000 (fs) Energy= -186.41736 (Hartree) Temperature= 1189.286 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.27704 -0.02030 -0.13135 0.10786 -0.00719 0.01194 674.89812 -638.69328 -309.56088 0.01527 0.00000 0.00000 0.00000 - C 2.58708 -0.04198 -0.13947 -0.00073 -0.00207 0.02164 709.44835 -244.69330 -966.59767 -0.00857 0.00000 0.00000 0.00000 - C 0.48258 1.20563 -0.12682 -0.02448 0.00366 -0.00012 -1405.82631 754.37031 -516.30105 -0.00455 0.00000 0.00000 0.00000 - C 1.86483 1.22608 -0.27273 0.03374 -0.04886 0.02038 -69.95889 -1209.38667 1218.71099 -0.01237 0.00000 0.00000 0.00000 - C 0.22819 -0.01680 9.87375 0.03229 -0.01689 0.01914 -338.95377 294.16702 1257.40275 -0.02755 0.00000 0.00000 0.00000 - C 3.02710 0.06111 10.33204 0.02982 -0.01520 -0.02447 995.82903 -144.53022 -806.28334 -0.04095 0.00000 0.00000 0.00000 - C 0.96116 1.18581 9.94380 -0.04982 0.02821 0.00623 -5.27856 692.57574 -534.91689 0.04264 0.00000 0.00000 0.00000 - C 2.30110 1.32430 10.13471 0.08776 -0.05645 0.01011 -734.86421 -657.45753 815.88536 -0.00258 0.00000 0.00000 0.00000 - C -0.22650 2.43322 0.04474 -0.04609 0.00063 -0.03269 -1011.62397 -1349.05511 -686.55346 0.00851 0.00000 0.00000 0.00000 - C 2.65745 2.39847 -0.20531 -0.10087 0.01245 0.02055 -799.97072 -276.76444 -1424.16474 0.04300 0.00000 0.00000 0.00000 - C 0.43237 3.63168 -0.10627 0.05800 0.02206 0.02143 -720.70674 1421.85783 168.61323 -0.00829 0.00000 0.00000 0.00000 - C 1.94038 3.60100 0.02330 -0.05301 0.04594 -0.05553 -1581.68769 -1181.68954 -364.47945 -0.03376 0.00000 0.00000 0.00000 - C 0.24158 2.40482 9.94970 -0.01497 0.04794 -0.02941 -195.71996 444.69193 399.76550 -0.01740 0.00000 0.00000 0.00000 - C 3.08210 2.53501 10.13829 0.00473 -0.03444 0.03101 1255.09460 -333.33342 1396.52713 0.01237 0.00000 0.00000 0.00000 - C 1.01005 3.65013 10.07891 -0.09897 0.00835 -0.01900 460.86645 3.64860 -1062.28200 -0.00620 0.00000 0.00000 0.00000 - C 2.36456 3.70339 10.29297 0.01093 0.04930 -0.01544 65.45624 -685.89111 446.72519 0.04249 0.00000 0.00000 0.00000 - C 4.00469 -0.05366 0.07186 0.00052 0.05170 -0.03350 -1353.50933 1331.52606 563.64957 0.00758 0.00000 0.00000 0.00000 - C 6.95056 0.04402 0.08611 -0.14536 -0.00424 -0.01088 -1071.22253 -21.63262 -75.49399 0.01004 0.00000 0.00000 0.00000 - C 4.76196 1.20704 -0.00946 -0.04855 -0.01140 0.00548 614.96835 -531.24384 771.33723 -0.01107 0.00000 0.00000 0.00000 - C 6.15354 1.27048 0.05611 0.02149 -0.01067 -0.00406 -1762.74896 782.89024 362.84111 0.00490 0.00000 0.00000 0.00000 - C 4.49375 -0.09109 10.19128 0.00347 0.09244 0.01468 78.51319 757.36238 613.28650 0.00982 0.00000 0.00000 0.00000 - C 7.32532 0.09320 9.86386 0.04729 -0.05412 -0.01084 494.56375 -376.78878 -1603.75563 0.01485 0.00000 0.00000 0.00000 - C 5.27642 1.13826 10.04601 -0.12111 0.06378 0.02643 636.63468 1314.14315 2036.06489 -0.01004 0.00000 0.00000 0.00000 - C 6.61036 1.26355 9.91040 0.02896 0.03248 -0.02105 973.16948 471.90593 -788.41501 0.04038 0.00000 0.00000 0.00000 - C 3.96806 2.40442 -0.09412 0.13614 0.01487 0.00975 -772.13380 906.57470 393.04563 0.00128 0.00000 0.00000 0.00000 - C 6.81102 2.51260 -0.01303 0.03092 -0.00753 0.01640 629.92619 -464.60909 1377.15803 -0.00545 0.00000 0.00000 0.00000 - C 4.72057 3.69009 0.01582 -0.03089 -0.03264 0.00381 -73.35793 -1301.95726 -1043.81180 0.00471 0.00000 0.00000 0.00000 - C 6.10451 3.76151 0.03108 0.06135 -0.02670 0.00546 -1282.51107 1438.83163 -1311.66373 -0.01120 0.00000 0.00000 0.00000 - C 4.48498 2.50330 10.24688 0.06443 -0.05992 -0.02756 586.22353 -245.83639 -309.91651 -0.04114 0.00000 0.00000 0.00000 - C 7.29962 2.51513 9.69444 0.04595 -0.00705 0.04715 1573.10088 -720.78435 1055.26271 -0.04154 0.00000 0.00000 0.00000 - C 5.29980 3.70538 10.24159 -0.05801 -0.03825 -0.03235 2255.97702 -310.11552 -316.14414 0.01538 0.00000 0.00000 0.00000 - C 6.65787 3.78251 9.83091 -0.01282 -0.04009 0.02534 1175.40457 79.91695 -755.93553 0.00947 0.00000 0.00000 0.00000 -32 -time= 46.000 (fs) Energy= -186.43761 (Hartree) Temperature= 1186.335 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.26634 -0.02662 -0.13379 0.06838 0.00617 0.01687 1070.17864 -631.54660 -244.12270 0.01382 0.00000 0.00000 0.00000 - C 2.59374 -0.04438 -0.14772 -0.01714 -0.00494 0.02538 666.47166 -239.20651 -825.10531 -0.00635 0.00000 0.00000 0.00000 - C 0.46833 1.21289 -0.13170 -0.00697 -0.01143 -0.00046 -1424.80782 726.49162 -487.63391 -0.00220 0.00000 0.00000 0.00000 - C 1.86553 1.21271 -0.26041 0.02513 -0.03738 0.01492 69.56250 -1337.43199 1231.78042 -0.01141 0.00000 0.00000 0.00000 - C 0.22629 -0.01471 9.88638 0.03883 -0.01535 0.01188 -190.08224 209.69357 1263.33224 -0.02551 0.00000 0.00000 0.00000 - C 3.03769 0.05913 10.32345 0.01922 -0.01734 -0.01995 1059.44466 -197.46107 -859.09412 -0.03595 0.00000 0.00000 0.00000 - C 0.95911 1.19348 9.93900 -0.04836 0.02124 0.01056 -205.12969 766.78999 -479.69363 0.03907 0.00000 0.00000 0.00000 - C 2.29769 1.31583 10.14282 0.09553 -0.04770 0.00821 -340.76389 -847.17643 810.43782 -0.00488 0.00000 0.00000 0.00000 - C -0.23790 2.42051 0.03695 -0.03850 0.02498 -0.02948 -1139.69443 -1270.39151 -779.13629 0.00835 0.00000 0.00000 0.00000 - C 2.64584 2.39636 -0.21792 -0.08868 0.00875 0.02520 -1160.08373 -211.11984 -1261.19131 0.03956 0.00000 0.00000 0.00000 - C 0.42790 3.64599 -0.10382 0.05572 -0.00522 0.02034 -447.00211 1430.23225 245.18330 -0.00823 0.00000 0.00000 0.00000 - C 1.92333 3.59170 0.01763 -0.04203 0.05466 -0.05661 -1705.39989 -930.39937 -567.00630 -0.03337 0.00000 0.00000 0.00000 - C 0.23913 2.41095 9.95229 -0.00639 0.04313 -0.03019 -244.79315 612.19399 259.04360 -0.01191 0.00000 0.00000 0.00000 - C 3.09413 2.53048 10.15271 -0.00850 -0.03489 0.02822 1203.26425 -452.90867 1442.29332 0.01125 0.00000 0.00000 0.00000 - C 1.01042 3.65050 10.06812 -0.09404 0.01121 -0.01307 37.19368 36.96330 -1078.65973 -0.00777 0.00000 0.00000 0.00000 - C 2.36562 3.69890 10.29657 0.01586 0.04846 -0.01797 105.66726 -449.10976 359.44960 0.03800 0.00000 0.00000 0.00000 - C 3.99194 -0.03902 0.07583 0.02139 0.02519 -0.03504 -1274.99735 1464.07502 397.23752 0.00408 0.00000 0.00000 0.00000 - C 6.93462 0.04365 0.08496 -0.11812 -0.00083 -0.01585 -1594.77883 -37.45271 -114.95458 0.00190 0.00000 0.00000 0.00000 - C 4.76581 1.20157 -0.00197 -0.07046 0.00166 0.00357 385.19349 -547.06386 749.79904 -0.00569 0.00000 0.00000 0.00000 - C 6.13777 1.27744 0.05937 0.04285 -0.01777 -0.00208 -1576.88623 695.79142 326.03291 0.01122 0.00000 0.00000 0.00000 - C 4.49463 -0.08023 10.19765 0.01789 0.07788 0.01345 88.01079 1086.00024 637.64662 0.00594 0.00000 0.00000 0.00000 - C 7.33188 0.08747 9.84829 0.04128 -0.04267 -0.00696 656.65052 -572.98213 -1556.77663 0.01663 0.00000 0.00000 0.00000 - C 5.27756 1.15322 10.06628 -0.10972 0.05667 0.01935 114.08921 1496.21729 2027.31926 -0.00836 0.00000 0.00000 0.00000 - C 6.62071 1.26931 9.90212 0.02029 0.02125 -0.01652 1034.58175 575.75592 -828.48206 0.03382 0.00000 0.00000 0.00000 - C 3.96624 2.41357 -0.09002 0.12605 0.00285 0.00656 -181.56267 915.11251 410.01396 -0.00059 0.00000 0.00000 0.00000 - C 6.81820 2.50791 0.00062 0.01525 0.00150 0.01048 718.58361 -468.64590 1365.29343 -0.00844 0.00000 0.00000 0.00000 - C 4.71863 3.67650 0.00612 -0.04360 -0.00572 0.00705 -193.34107 -1359.62977 -969.57806 0.00430 0.00000 0.00000 0.00000 - C 6.09488 3.77401 0.01892 0.07061 -0.04241 0.00920 -963.60485 1250.33014 -1215.67707 -0.00693 0.00000 0.00000 0.00000 - C 4.49310 2.49857 10.24285 0.06918 -0.05337 -0.02259 812.00113 -472.71121 -403.16399 -0.03378 0.00000 0.00000 0.00000 - C 7.31631 2.50805 9.70629 0.03658 0.00185 0.04180 1668.92041 -708.42038 1185.13723 -0.03506 0.00000 0.00000 0.00000 - C 5.31876 3.70091 10.23731 -0.07416 -0.02513 -0.03174 1895.56912 -446.32509 -428.26307 0.00873 0.00000 0.00000 0.00000 - C 6.66845 3.78165 9.82480 -0.01354 -0.04521 0.02529 1057.54527 -85.66446 -611.46152 0.00979 0.00000 0.00000 0.00000 -32 -time= 47.000 (fs) Energy= -186.45545 (Hartree) Temperature= 1172.332 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.25351 -0.03232 -0.13541 0.02757 0.02029 0.02125 1282.63921 -570.16524 -162.21577 0.01165 0.00000 0.00000 0.00000 - C 2.59933 -0.04683 -0.15448 -0.03157 -0.00702 0.02791 559.04262 -245.17456 -675.33222 -0.00422 0.00000 0.00000 0.00000 - C 0.45463 1.21928 -0.13631 0.00998 -0.02615 -0.00061 -1370.11801 638.44289 -461.17375 -0.00005 0.00000 0.00000 0.00000 - C 1.86719 1.19861 -0.24821 0.01549 -0.02393 0.00969 166.44542 -1409.92874 1220.24621 -0.00963 0.00000 0.00000 0.00000 - C 0.22606 -0.01335 9.89876 0.04277 -0.01280 0.00474 -23.15198 135.90816 1237.78085 -0.02195 0.00000 0.00000 0.00000 - C 3.04845 0.05658 10.31455 0.00942 -0.01859 -0.01544 1075.17094 -255.63022 -889.31929 -0.02931 0.00000 0.00000 0.00000 - C 0.95524 1.20156 9.93491 -0.04094 0.01452 0.01528 -387.34350 807.58037 -409.43303 0.03321 0.00000 0.00000 0.00000 - C 2.29832 1.30594 10.15078 0.09556 -0.03811 0.00568 62.53695 -989.53433 796.39501 -0.00693 0.00000 0.00000 0.00000 - C -0.25018 2.40955 0.02843 -0.02950 0.04546 -0.02567 -1228.13769 -1096.43541 -852.28014 0.00785 0.00000 0.00000 0.00000 - C 2.63136 2.39472 -0.22879 -0.06861 0.00556 0.03003 -1448.77773 -163.74067 -1086.84625 0.03307 0.00000 0.00000 0.00000 - C 0.42592 3.65925 -0.10069 0.05229 -0.02961 0.01848 -197.35469 1326.29667 312.63627 -0.00659 0.00000 0.00000 0.00000 - C 1.90558 3.58513 0.01002 -0.02961 0.05945 -0.05644 -1775.19717 -656.98856 -761.38187 -0.03100 0.00000 0.00000 0.00000 - C 0.23657 2.41844 9.95352 0.00340 0.03672 -0.03003 -256.23919 749.82959 122.84285 -0.00514 0.00000 0.00000 0.00000 - C 3.10512 2.52481 10.16743 -0.01928 -0.03321 0.02534 1099.38247 -566.73424 1471.96058 0.00937 0.00000 0.00000 0.00000 - C 1.00699 3.65129 10.05744 -0.08283 0.01448 -0.00666 -342.47635 79.81732 -1068.54737 -0.00978 0.00000 0.00000 0.00000 - C 2.36725 3.69661 10.29923 0.01779 0.04385 -0.02080 163.24391 -228.51813 266.47186 0.03203 0.00000 0.00000 0.00000 - C 3.98079 -0.02421 0.07817 0.03786 0.00138 -0.03588 -1115.14168 1480.26192 233.55949 0.00114 0.00000 0.00000 0.00000 - C 6.91485 0.04326 0.08324 -0.08631 0.00202 -0.02029 -1976.46926 -38.63657 -171.88623 -0.00589 0.00000 0.00000 0.00000 - C 4.76661 1.19648 0.00524 -0.08517 0.01364 0.00195 80.01135 -508.68116 720.65653 -0.00038 0.00000 0.00000 0.00000 - C 6.12464 1.28328 0.06236 0.05884 -0.02367 -0.00036 -1313.38757 584.08166 298.79863 0.01603 0.00000 0.00000 0.00000 - C 4.49618 -0.06687 10.20420 0.02924 0.06238 0.01194 154.73230 1335.64792 654.67156 0.00214 0.00000 0.00000 0.00000 - C 7.33973 0.08036 9.83334 0.03287 -0.03003 -0.00293 784.31738 -711.05790 -1494.38142 0.01804 0.00000 0.00000 0.00000 - C 5.27423 1.16959 10.08616 -0.09116 0.04821 0.01122 -333.00610 1636.94779 1987.44900 -0.00650 0.00000 0.00000 0.00000 - C 6.63127 1.27559 9.89365 0.00980 0.00824 -0.01144 1056.05809 627.66162 -846.73859 0.02524 0.00000 0.00000 0.00000 - C 3.96959 2.42231 -0.08589 0.10361 -0.00863 0.00267 335.03401 873.47868 412.59194 -0.00280 0.00000 0.00000 0.00000 - C 6.82558 2.50356 0.01390 0.00015 0.00835 0.00468 738.13288 -435.46291 1328.20102 -0.01064 0.00000 0.00000 0.00000 - C 4.71506 3.66346 -0.00273 -0.04762 0.01838 0.00994 -357.15066 -1303.73789 -885.02986 0.00433 0.00000 0.00000 0.00000 - C 6.08863 3.78409 0.00784 0.07248 -0.05544 0.01265 -624.20196 1007.52195 -1108.22177 -0.00287 0.00000 0.00000 0.00000 - C 4.50353 2.49198 10.23814 0.06816 -0.04465 -0.01730 1042.64062 -659.56558 -470.43092 -0.02519 0.00000 0.00000 0.00000 - C 7.33350 2.50145 9.71914 0.02437 0.00994 0.03586 1719.00775 -659.90949 1284.23409 -0.02674 0.00000 0.00000 0.00000 - C 5.33363 3.69570 10.23200 -0.08474 -0.01247 -0.03103 1487.90844 -521.34639 -530.83239 0.00197 0.00000 0.00000 0.00000 - C 6.67786 3.77903 9.82005 -0.01448 -0.04834 0.02532 941.84918 -262.22852 -474.44501 0.00951 0.00000 0.00000 0.00000 -32 -time= 48.000 (fs) Energy= -186.46919 (Hartree) Temperature= 1135.622 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.24034 -0.03687 -0.13608 -0.00934 0.03348 0.02446 1317.05892 -454.92867 -67.28213 0.00929 0.00000 0.00000 0.00000 - C 2.60332 -0.04942 -0.15971 -0.04289 -0.00866 0.02938 399.20329 -258.81377 -523.20560 -0.00240 0.00000 0.00000 0.00000 - C 0.44214 1.22423 -0.14067 0.02476 -0.03876 -0.00042 -1248.64548 495.59631 -436.20517 0.00154 0.00000 0.00000 0.00000 - C 1.86938 1.18438 -0.23634 0.00560 -0.00946 0.00487 218.71247 -1422.19498 1186.64219 -0.00717 0.00000 0.00000 0.00000 - C 0.22756 -0.01258 9.91060 0.04393 -0.00935 -0.00211 149.84529 76.44530 1183.28875 -0.01715 0.00000 0.00000 0.00000 - C 3.05894 0.05343 10.30557 0.00116 -0.01910 -0.01113 1049.09306 -315.03400 -898.39746 -0.02152 0.00000 0.00000 0.00000 - C 0.94995 1.20974 9.93167 -0.02858 0.00811 0.02013 -528.54700 817.82496 -323.75707 0.02557 0.00000 0.00000 0.00000 - C 2.30274 1.29510 10.15850 0.08882 -0.02795 0.00265 442.18855 -1083.66733 771.89065 -0.00860 0.00000 0.00000 0.00000 - C -0.26291 2.40106 0.01938 -0.01867 0.06070 -0.02163 -1273.49201 -848.93945 -904.57398 0.00718 0.00000 0.00000 0.00000 - C 2.61498 2.39341 -0.23781 -0.04533 0.00310 0.03465 -1637.94015 -131.74432 -901.77580 0.02447 0.00000 0.00000 0.00000 - C 0.42617 3.67054 -0.09701 0.04674 -0.04954 0.01598 24.16942 1128.67842 368.23533 -0.00385 0.00000 0.00000 0.00000 - C 1.88769 3.58133 0.00059 -0.01569 0.06041 -0.05508 -1788.47215 -379.49513 -942.54614 -0.02711 0.00000 0.00000 0.00000 - C 0.23429 2.42697 9.95347 0.01405 0.02903 -0.02900 -227.35379 852.55980 -4.91122 0.00251 0.00000 0.00000 0.00000 - C 3.11469 2.51815 10.18229 -0.02693 -0.02991 0.02231 956.72722 -666.32756 1486.17522 0.00665 0.00000 0.00000 0.00000 - C 1.00045 3.65262 10.04712 -0.06665 0.01791 -0.00001 -654.38839 133.12828 -1031.75559 -0.01201 0.00000 0.00000 0.00000 - C 2.36950 3.69622 10.30090 0.01719 0.03637 -0.02375 224.95099 -39.03595 167.22932 0.02508 0.00000 0.00000 0.00000 - C 3.97182 -0.01024 0.07893 0.04876 -0.01930 -0.03612 -896.97944 1397.81102 75.77472 -0.00111 0.00000 0.00000 0.00000 - C 6.89280 0.04298 0.08081 -0.05450 0.00465 -0.02354 -2205.28706 -28.27696 -243.05720 -0.01208 0.00000 0.00000 0.00000 - C 4.76394 1.19225 0.01210 -0.09085 0.02450 0.00067 -266.38318 -423.75292 685.70779 0.00409 0.00000 0.00000 0.00000 - C 6.11464 1.28782 0.06516 0.06746 -0.02834 0.00095 -999.30012 454.41717 279.62127 0.01869 0.00000 0.00000 0.00000 - C 4.49880 -0.05181 10.21084 0.03695 0.04658 0.01024 262.86545 1506.53560 663.69709 -0.00176 0.00000 0.00000 0.00000 - C 7.34842 0.07247 9.81917 0.02307 -0.01766 0.00111 869.58451 -789.29538 -1417.30826 0.01883 0.00000 0.00000 0.00000 - C 5.26744 1.18692 10.10530 -0.06755 0.03749 0.00245 -678.90220 1733.06598 1914.42098 -0.00400 0.00000 0.00000 0.00000 - C 6.64159 1.28182 9.88523 -0.00067 -0.00498 -0.00602 1032.65248 623.38504 -842.30590 0.01529 0.00000 0.00000 0.00000 - C 3.97690 2.43018 -0.08190 0.07373 -0.01973 -0.00153 730.81074 786.95162 398.82888 -0.00469 0.00000 0.00000 0.00000 - C 6.83253 2.49980 0.02659 -0.01410 0.01344 -0.00076 694.89750 -376.12191 1268.09710 -0.01178 0.00000 0.00000 0.00000 - C 4.70979 3.65193 -0.01065 -0.04328 0.03960 0.01229 -526.96362 -1152.55608 -792.52717 0.00458 0.00000 0.00000 0.00000 - C 6.08567 3.79134 -0.00208 0.06744 -0.06602 0.01571 -296.33620 725.23363 -991.58251 0.00035 0.00000 0.00000 0.00000 - C 4.51607 2.48398 10.23303 0.06079 -0.03314 -0.01176 1254.15430 -799.53476 -511.83764 -0.01572 0.00000 0.00000 0.00000 - C 7.35064 2.49564 9.73266 0.00963 0.01662 0.02961 1714.65983 -580.86188 1351.83129 -0.01722 0.00000 0.00000 0.00000 - C 5.34423 3.69029 10.22576 -0.08949 -0.00078 -0.03033 1059.59288 -540.43814 -623.74907 -0.00465 0.00000 0.00000 0.00000 - C 6.68614 3.77462 9.81661 -0.01563 -0.04908 0.02551 827.82389 -440.61396 -344.66269 0.00870 0.00000 0.00000 0.00000 -32 -time= 49.000 (fs) Energy= -186.47812 (Hartree) Temperature= 1072.392 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.22834 -0.03980 -0.13573 -0.03945 0.04365 0.02635 1199.95350 -293.19900 34.89406 0.00695 0.00000 0.00000 0.00000 - C 2.60536 -0.05220 -0.16345 -0.05024 -0.00997 0.03003 203.10065 -277.91415 -373.74176 -0.00104 0.00000 0.00000 0.00000 - C 0.43140 1.22733 -0.14479 0.03606 -0.04756 0.00023 -1073.82404 310.17799 -411.48594 0.00250 0.00000 0.00000 0.00000 - C 1.87166 1.17064 -0.22500 -0.00386 0.00513 0.00050 227.93213 -1374.12211 1134.40577 -0.00422 0.00000 0.00000 0.00000 - C 0.23073 -0.01224 9.92163 0.04223 -0.00512 -0.00858 316.93407 34.28371 1103.27406 -0.01150 0.00000 0.00000 0.00000 - C 3.06884 0.04970 10.29668 -0.00496 -0.01902 -0.00709 990.28039 -372.58067 -888.62794 -0.01316 0.00000 0.00000 0.00000 - C 0.94384 1.21774 9.92944 -0.01301 0.00209 0.02479 -611.14238 800.85314 -223.41725 0.01681 0.00000 0.00000 0.00000 - C 2.31045 1.28380 10.16586 0.07705 -0.01742 -0.00064 771.56729 -1130.21664 735.86192 -0.00975 0.00000 0.00000 0.00000 - C -0.27563 2.39552 0.01002 -0.00581 0.06990 -0.01780 -1271.30024 -554.23987 -936.56017 0.00638 0.00000 0.00000 0.00000 - C 2.59777 2.39229 -0.24489 -0.02253 0.00135 0.03863 -1720.59752 -111.37461 -708.27423 0.01476 0.00000 0.00000 0.00000 - C 0.42827 3.67915 -0.09291 0.03810 -0.06362 0.01298 210.12227 861.75231 410.05790 -0.00062 0.00000 0.00000 0.00000 - C 1.87026 3.58019 -0.01047 -0.00053 0.05804 -0.05263 -1743.16850 -114.33731 -1106.34602 -0.02215 0.00000 0.00000 0.00000 - C 0.23272 2.43614 9.95226 0.02484 0.02052 -0.02726 -157.25009 917.35447 -120.86262 0.01048 0.00000 0.00000 0.00000 - C 3.12260 2.51069 10.19715 -0.03122 -0.02542 0.01907 790.89102 -745.97127 1485.72898 0.00308 0.00000 0.00000 0.00000 - C 0.99163 3.65459 10.03743 -0.04710 0.02121 0.00646 -882.04344 196.85127 -969.35010 -0.01412 0.00000 0.00000 0.00000 - C 2.37230 3.69731 10.30152 0.01482 0.02689 -0.02646 280.28308 109.10770 61.91634 0.01761 0.00000 0.00000 0.00000 - C 3.96535 0.00212 0.07819 0.05362 -0.03677 -0.03597 -647.20608 1235.85237 -73.58713 -0.00276 0.00000 0.00000 0.00000 - C 6.86989 0.04290 0.07758 -0.02503 0.00709 -0.02537 -2290.37309 -7.97001 -322.72315 -0.01598 0.00000 0.00000 0.00000 - C 4.75780 1.18925 0.01857 -0.08710 0.03405 -0.00029 -614.51696 -299.89973 646.92821 0.00735 0.00000 0.00000 0.00000 - C 6.10796 1.29096 0.06782 0.06796 -0.03179 0.00186 -668.38108 313.26988 266.52473 0.01912 0.00000 0.00000 0.00000 - C 4.50276 -0.03578 10.21748 0.04085 0.03088 0.00836 395.09865 1602.14080 664.62894 -0.00595 0.00000 0.00000 0.00000 - C 7.35752 0.06434 9.80590 0.01275 -0.00671 0.00498 909.48207 -812.39889 -1327.09943 0.01875 0.00000 0.00000 0.00000 - C 5.25835 1.20471 10.12338 -0.04078 0.02372 -0.00648 -908.65839 1778.50804 1808.46573 -0.00045 0.00000 0.00000 0.00000 - C 6.65127 1.28748 9.87708 -0.00970 -0.01710 -0.00063 967.51693 565.66961 -815.47103 0.00461 0.00000 0.00000 0.00000 - C 3.98672 2.43678 -0.07822 0.04105 -0.03010 -0.00545 982.24009 660.20103 368.58919 -0.00573 0.00000 0.00000 0.00000 - C 6.83850 2.49680 0.03847 -0.02709 0.01710 -0.00568 596.34074 -299.49977 1188.36486 -0.01175 0.00000 0.00000 0.00000 - C 4.70311 3.64269 -0.01760 -0.03240 0.05781 0.01401 -668.60546 -924.06686 -695.26467 0.00484 0.00000 0.00000 0.00000 - C 6.08559 3.79550 -0.01076 0.05705 -0.07423 0.01832 -7.99355 416.62132 -868.57453 0.00234 0.00000 0.00000 0.00000 - C 4.53029 2.47514 10.22775 0.04716 -0.01831 -0.00607 1422.04076 -884.07780 -527.99941 -0.00572 0.00000 0.00000 0.00000 - C 7.36714 2.49085 9.74654 -0.00691 0.02145 0.02336 1649.53834 -479.11663 1388.80893 -0.00727 0.00000 0.00000 0.00000 - C 5.35060 3.68519 10.21869 -0.08879 0.00968 -0.02967 636.67358 -510.88956 -707.58109 -0.01100 0.00000 0.00000 0.00000 - C 6.69329 3.76852 9.81439 -0.01701 -0.04727 0.02582 715.06526 -610.76880 -221.48317 0.00756 0.00000 0.00000 0.00000 -32 -time= 50.000 (fs) Energy= -186.48242 (Hartree) Temperature= 985.722 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.21866 -0.04080 -0.13435 -0.06171 0.04917 0.02711 968.58734 -100.34778 138.43297 0.00462 0.00000 0.00000 0.00000 - C 2.60525 -0.05520 -0.16575 -0.05329 -0.01089 0.03005 -10.69506 -300.94681 -230.50786 -0.00026 0.00000 0.00000 0.00000 - C 0.42277 1.22834 -0.14864 0.04313 -0.05153 0.00138 -863.73906 100.57955 -385.42021 0.00299 0.00000 0.00000 0.00000 - C 1.87364 1.15795 -0.21433 -0.01235 0.01896 -0.00336 198.56073 -1269.71956 1067.22672 -0.00097 0.00000 0.00000 0.00000 - C 0.23540 -0.01212 9.93164 0.03786 -0.00013 -0.01444 466.87331 11.65052 1001.58205 -0.00538 0.00000 0.00000 0.00000 - C 3.07794 0.04544 10.28806 -0.00854 -0.01844 -0.00342 909.95199 -426.10761 -862.78623 -0.00487 0.00000 0.00000 0.00000 - C 0.93758 1.22535 9.92833 0.00386 -0.00347 0.02890 -625.99472 760.32403 -110.38157 0.00772 0.00000 0.00000 0.00000 - C 2.32079 1.27249 10.17274 0.06220 -0.00681 -0.00385 1033.30781 -1131.07672 688.41465 -0.01033 0.00000 0.00000 0.00000 - C -0.28780 2.39312 0.00051 0.00870 0.07304 -0.01443 -1217.02379 -240.24140 -950.73144 0.00535 0.00000 0.00000 0.00000 - C 2.58071 2.39130 -0.24999 -0.00243 0.00018 0.04169 -1705.92050 -99.17390 -510.16374 0.00489 0.00000 0.00000 0.00000 - C 0.43177 3.68470 -0.08854 0.02587 -0.07096 0.00961 350.02290 554.13264 437.11456 0.00257 0.00000 0.00000 0.00000 - C 1.85387 3.58144 -0.02297 0.01544 0.05283 -0.04924 -1638.90571 125.27413 -1249.75336 -0.01645 0.00000 0.00000 0.00000 - C 0.23224 2.44558 9.95003 0.03475 0.01162 -0.02501 -48.09728 943.59213 -222.70585 0.01804 0.00000 0.00000 0.00000 - C 3.12878 2.50266 10.21186 -0.03245 -0.02022 0.01561 617.50050 -802.37634 1471.55645 -0.00112 0.00000 0.00000 0.00000 - C 0.98146 3.65729 10.02858 -0.02578 0.02408 0.01239 -1017.00247 269.85466 -884.27633 -0.01577 0.00000 0.00000 0.00000 - C 2.37553 3.69942 10.30104 0.01146 0.01636 -0.02867 322.58536 210.23336 -47.86875 0.01009 0.00000 0.00000 0.00000 - C 3.96142 0.01225 0.07606 0.05267 -0.05121 -0.03562 -392.79331 1013.01481 -213.24196 -0.00397 0.00000 0.00000 0.00000 - C 6.84739 0.04311 0.07353 0.00108 0.00901 -0.02589 -2250.92524 20.90643 -404.69336 -0.01748 0.00000 0.00000 0.00000 - C 4.74854 1.18780 0.02463 -0.07504 0.04182 -0.00098 -926.14458 -145.12475 606.32473 0.00944 0.00000 0.00000 0.00000 - C 6.10441 1.29262 0.07040 0.06114 -0.03389 0.00239 -355.18023 166.70316 257.77137 0.01770 0.00000 0.00000 0.00000 - C 4.50810 -0.01950 10.22406 0.04106 0.01552 0.00642 534.72983 1628.12561 657.61268 -0.01039 0.00000 0.00000 0.00000 - C 7.36657 0.05645 9.79364 0.00269 0.00210 0.00874 905.08005 -789.73661 -1226.10238 0.01765 0.00000 0.00000 0.00000 - C 5.24818 1.22236 10.14011 -0.01257 0.00659 -0.01501 -1016.68309 1765.01958 1672.18955 0.00429 0.00000 0.00000 0.00000 - C 6.65996 1.29210 9.86939 -0.01645 -0.02711 0.00439 869.59915 462.59659 -768.19535 -0.00619 0.00000 0.00000 0.00000 - C 3.99759 2.44177 -0.07497 0.00913 -0.03878 -0.00872 1086.82763 499.26153 324.29714 -0.00577 0.00000 0.00000 0.00000 - C 6.84301 2.49467 0.04940 -0.03818 0.01948 -0.00997 451.37046 -212.69082 1093.12343 -0.01064 0.00000 0.00000 0.00000 - C 4.69553 3.63633 -0.02357 -0.01759 0.07249 0.01507 -757.67478 -635.96553 -596.64779 0.00495 0.00000 0.00000 0.00000 - C 6.08780 3.79644 -0.01818 0.04327 -0.07971 0.02052 221.16189 93.64399 -742.09608 0.00305 0.00000 0.00000 0.00000 - C 4.54553 2.46611 10.22255 0.02806 0.00003 -0.00045 1524.29936 -903.54452 -520.08523 0.00441 0.00000 0.00000 0.00000 - C 7.38235 2.48721 9.76052 -0.02395 0.02399 0.01736 1521.16715 -363.93349 1397.72609 0.00242 0.00000 0.00000 0.00000 - C 5.35302 3.68078 10.21085 -0.08350 0.01883 -0.02898 241.90322 -440.93095 -783.29097 -0.01697 0.00000 0.00000 0.00000 - C 6.69933 3.76089 9.81335 -0.01853 -0.04285 0.02611 603.25115 -762.99594 -104.42395 0.00639 0.00000 0.00000 0.00000 -32 -time= 51.000 (fs) Energy= -186.48300 (Hartree) Temperature= 883.469 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.21204 -0.03977 -0.13196 -0.07637 0.04908 0.02702 662.33110 102.86846 238.72988 0.00225 0.00000 0.00000 0.00000 - C 2.60301 -0.05847 -0.16671 -0.05215 -0.01116 0.02958 -223.66721 -326.31321 -95.97775 -0.00003 0.00000 0.00000 0.00000 - C 0.41638 1.22722 -0.15221 0.04592 -0.05036 0.00294 -638.34167 -112.11151 -356.42623 0.00325 0.00000 0.00000 0.00000 - C 1.87501 1.14678 -0.20444 -0.01953 0.03118 -0.00668 136.96345 -1116.54008 988.92235 0.00237 0.00000 0.00000 0.00000 - C 0.24130 -0.01202 9.94047 0.03117 0.00539 -0.01965 590.27758 10.41734 882.84539 0.00078 0.00000 0.00000 0.00000 - C 3.08614 0.04070 10.27982 -0.00949 -0.01736 -0.00014 820.39128 -474.13793 -824.00789 0.00279 0.00000 0.00000 0.00000 - C 0.93186 1.23235 9.92846 0.02038 -0.00841 0.03213 -572.46183 700.17986 12.21912 -0.00094 0.00000 0.00000 0.00000 - C 2.33299 1.26159 10.17905 0.04603 0.00334 -0.00668 1219.84282 -1089.63908 631.16588 -0.01027 0.00000 0.00000 0.00000 - C -0.29888 2.39379 -0.00900 0.02374 0.07077 -0.01153 -1108.15279 67.13758 -950.73367 0.00398 0.00000 0.00000 0.00000 - C 2.56459 2.39038 -0.25311 0.01425 -0.00053 0.04359 -1611.94420 -92.43157 -311.99371 -0.00443 0.00000 0.00000 0.00000 - C 0.43609 3.68705 -0.08405 0.01027 -0.07139 0.00601 432.43389 235.95077 449.08542 0.00532 0.00000 0.00000 0.00000 - C 1.83910 3.58474 -0.03668 0.03135 0.04550 -0.04510 -1477.35192 329.42602 -1371.12369 -0.01035 0.00000 0.00000 0.00000 - C 0.23318 2.45491 9.94694 0.04258 0.00281 -0.02256 94.11576 932.79371 -309.39173 0.02456 0.00000 0.00000 0.00000 - C 3.13327 2.49432 10.22631 -0.03119 -0.01458 0.01196 449.86456 -834.65481 1444.72380 -0.00565 0.00000 0.00000 0.00000 - C 0.97087 3.66079 10.02077 -0.00418 0.02614 0.01751 -1058.52825 349.97163 -780.81587 -0.01665 0.00000 0.00000 0.00000 - C 2.37902 3.70205 10.29945 0.00772 0.00563 -0.03020 348.90364 263.03279 -159.86254 0.00290 0.00000 0.00000 0.00000 - C 3.95985 0.01971 0.07263 0.04681 -0.06243 -0.03512 -157.77797 746.12798 -343.02279 -0.00485 0.00000 0.00000 0.00000 - C 6.82629 0.04366 0.06869 0.02350 0.00978 -0.02540 -2109.76409 55.74252 -483.82683 -0.01687 0.00000 0.00000 0.00000 - C 4.73683 1.18811 0.03028 -0.05712 0.04716 -0.00145 -1170.66021 31.34464 565.55863 0.01063 0.00000 0.00000 0.00000 - C 6.10352 1.29283 0.07292 0.04879 -0.03437 0.00262 -88.49873 20.71216 251.71641 0.01508 0.00000 0.00000 0.00000 - C 4.51477 -0.00359 10.23049 0.03801 0.00079 0.00446 666.83467 1591.34265 643.41055 -0.01486 0.00000 0.00000 0.00000 - C 7.37518 0.04911 9.78247 -0.00644 0.00849 0.01224 860.84264 -733.31331 -1116.49003 0.01548 0.00000 0.00000 0.00000 - C 5.23813 1.23920 10.15521 0.01573 -0.01356 -0.02270 -1005.25944 1684.09879 1510.38876 0.00991 0.00000 0.00000 0.00000 - C 6.66747 1.29536 9.86235 -0.02073 -0.03457 0.00887 750.77568 325.77842 -703.86852 -0.01644 0.00000 0.00000 0.00000 - C 4.00817 2.44491 -0.07228 -0.01955 -0.04434 -0.01115 1057.36603 313.43334 269.66723 -0.00500 0.00000 0.00000 0.00000 - C 6.84572 2.49346 0.05927 -0.04648 0.02050 -0.01364 270.88818 -121.69449 986.73084 -0.00875 0.00000 0.00000 0.00000 - C 4.68771 3.63327 -0.02857 -0.00168 0.08249 0.01550 -782.13141 -306.71795 -499.92459 0.00477 0.00000 0.00000 0.00000 - C 6.09161 3.79413 -0.02433 0.02817 -0.08183 0.02227 381.18514 -231.59559 -614.69607 0.00264 0.00000 0.00000 0.00000 - C 4.56097 2.45762 10.21764 0.00510 0.02130 0.00489 1544.13329 -848.50426 -490.21504 0.01408 0.00000 0.00000 0.00000 - C 7.39568 2.48476 9.77434 -0.03971 0.02416 0.01188 1332.66693 -245.63113 1382.37214 0.01125 0.00000 0.00000 0.00000 - C 5.35194 3.67739 10.20233 -0.07468 0.02656 -0.02821 -107.56424 -338.65125 -851.80705 -0.02235 0.00000 0.00000 0.00000 - C 6.70425 3.75200 9.81341 -0.02013 -0.03608 0.02627 492.28733 -888.42250 6.64762 0.00541 0.00000 0.00000 0.00000 -32 -time= 52.000 (fs) Energy= -186.48139 (Hartree) Temperature= 776.504 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.20887 -0.03684 -0.12863 -0.08439 0.04358 0.02634 316.45158 293.57771 332.91520 -0.00007 0.00000 0.00000 0.00000 - C 2.59882 -0.06198 -0.16643 -0.04745 -0.01062 0.02865 -419.51776 -351.60627 28.44572 -0.00026 0.00000 0.00000 0.00000 - C 0.41222 1.22414 -0.15544 0.04500 -0.04453 0.00475 -416.07551 -307.44149 -323.30195 0.00353 0.00000 0.00000 0.00000 - C 1.87552 1.13753 -0.19541 -0.02509 0.04110 -0.00937 50.45527 -924.85059 903.17260 0.00560 0.00000 0.00000 0.00000 - C 0.24810 -0.01171 9.94799 0.02273 0.01124 -0.02408 680.06244 31.39081 751.38075 0.00657 0.00000 0.00000 0.00000 - C 3.09348 0.03554 10.27206 -0.00815 -0.01582 0.00270 733.34357 -515.50190 -775.33130 0.00936 0.00000 0.00000 0.00000 - C 0.92729 1.23860 9.92986 0.03525 -0.01254 0.03438 -456.57107 624.66685 140.43684 -0.00857 0.00000 0.00000 0.00000 - C 2.34630 1.25148 10.18472 0.02996 0.01250 -0.00895 1331.67162 -1011.24187 566.74734 -0.00957 0.00000 0.00000 0.00000 - C -0.30834 2.39726 -0.01840 0.03776 0.06420 -0.00904 -946.78486 346.98303 -940.20253 0.00221 0.00000 0.00000 0.00000 - C 2.55001 2.38949 -0.25430 0.02748 -0.00087 0.04432 -1458.59371 -89.04519 -118.47280 -0.01262 0.00000 0.00000 0.00000 - C 0.44057 3.68641 -0.07958 -0.00747 -0.06569 0.00241 447.80631 -64.49580 446.45932 0.00737 0.00000 0.00000 0.00000 - C 1.82646 3.58966 -0.05138 0.04602 0.03673 -0.04041 -1263.45110 492.27125 -1470.14717 -0.00422 0.00000 0.00000 0.00000 - C 0.23577 2.46379 9.94313 0.04715 -0.00541 -0.02009 259.30335 888.40009 -381.34542 0.02953 0.00000 0.00000 0.00000 - C 3.13625 2.48588 10.24038 -0.02815 -0.00871 0.00813 297.88062 -843.34292 1406.53377 -0.01015 0.00000 0.00000 0.00000 - C 0.96075 3.66513 10.01414 0.01645 0.02709 0.02164 -1012.14402 433.92018 -663.90575 -0.01651 0.00000 0.00000 0.00000 - C 2.38261 3.70474 10.29673 0.00409 -0.00453 -0.03088 359.03363 269.89475 -271.41839 -0.00366 0.00000 0.00000 0.00000 - C 3.96024 0.02423 0.06799 0.03747 -0.07008 -0.03449 39.39629 451.18344 -463.38644 -0.00549 0.00000 0.00000 0.00000 - C 6.80739 0.04458 0.06313 0.04211 0.00878 -0.02417 -1889.58521 91.62270 -556.77978 -0.01476 0.00000 0.00000 0.00000 - C 4.72353 1.19030 0.03555 -0.03620 0.04924 -0.00177 -1329.92966 218.63820 526.06671 0.01124 0.00000 0.00000 0.00000 - C 6.10465 1.29165 0.07539 0.03319 -0.03304 0.00259 112.48219 -118.40750 247.26466 0.01196 0.00000 0.00000 0.00000 - C 4.52257 0.01141 10.23672 0.03239 -0.01304 0.00243 779.48504 1499.53513 622.96861 -0.01902 0.00000 0.00000 0.00000 - C 7.38301 0.04256 9.77247 -0.01424 0.01247 0.01557 783.61667 -655.50908 -1000.69760 0.01244 0.00000 0.00000 0.00000 - C 5.22931 1.25449 10.16850 0.04251 -0.03521 -0.02921 -882.16975 1529.17566 1329.26043 0.01578 0.00000 0.00000 0.00000 - C 6.67370 1.29704 9.85609 -0.02277 -0.03930 0.01277 622.79163 167.67999 -626.20788 -0.02548 0.00000 0.00000 0.00000 - C 4.01733 2.44607 -0.07019 -0.04353 -0.04536 -0.01269 915.84542 116.84393 208.92319 -0.00376 0.00000 0.00000 0.00000 - C 6.84640 2.49313 0.06800 -0.05118 0.02003 -0.01672 68.26589 -32.22742 873.16930 -0.00640 0.00000 0.00000 0.00000 - C 4.68029 3.63369 -0.03265 0.01296 0.08650 0.01537 -742.20484 42.44683 -407.87869 0.00414 0.00000 0.00000 0.00000 - C 6.09633 3.78867 -0.02922 0.01330 -0.07991 0.02368 471.41400 -545.99817 -488.61030 0.00151 0.00000 0.00000 0.00000 - C 4.57570 2.45050 10.21323 -0.01944 0.04382 0.00968 1472.43942 -712.44796 -441.27101 0.02271 0.00000 0.00000 0.00000 - C 7.40662 2.48341 9.78782 -0.05240 0.02198 0.00709 1093.83273 -134.06488 1347.57700 0.01873 0.00000 0.00000 0.00000 - C 5.34793 3.67527 10.19319 -0.06351 0.03286 -0.02719 -400.71666 -211.90703 -914.05241 -0.02688 0.00000 0.00000 0.00000 - C 6.70807 3.74220 9.81453 -0.02172 -0.02729 0.02617 382.16645 -980.14248 111.68800 0.00472 0.00000 0.00000 0.00000 -32 -time= 53.000 (fs) Energy= -186.47955 (Hartree) Temperature= 677.280 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.20928 -0.03232 -0.12444 -0.08708 0.03381 0.02528 -40.64817 451.63543 419.55962 -0.00220 0.00000 0.00000 0.00000 - C 2.59296 -0.06572 -0.16501 -0.04008 -0.00902 0.02726 -585.90665 -373.99327 141.89961 -0.00074 0.00000 0.00000 0.00000 - C 0.41011 1.21946 -0.15829 0.04121 -0.03511 0.00660 -211.43389 -468.56432 -285.55131 0.00396 0.00000 0.00000 0.00000 - C 1.87499 1.13047 -0.18727 -0.02884 0.04819 -0.01141 -53.20411 -706.54106 813.53526 0.00851 0.00000 0.00000 0.00000 - C 0.25542 -0.01096 9.95410 0.01327 0.01701 -0.02766 732.13209 74.69248 611.45664 0.01168 0.00000 0.00000 0.00000 - C 3.10006 0.03005 10.26487 -0.00513 -0.01377 0.00520 658.32353 -549.34503 -719.75718 0.01452 0.00000 0.00000 0.00000 - C 0.92440 1.24398 9.93257 0.04774 -0.01567 0.03551 -288.73168 538.27856 270.45364 -0.01481 0.00000 0.00000 0.00000 - C 2.36005 1.24245 10.18970 0.01495 0.02011 -0.01054 1375.20431 -902.78261 498.20562 -0.00826 0.00000 0.00000 0.00000 - C -0.31575 2.40310 -0.02762 0.04903 0.05453 -0.00670 -740.63353 584.75085 -922.28415 0.00004 0.00000 0.00000 0.00000 - C 2.53737 2.38861 -0.25363 0.03765 -0.00084 0.04390 -1264.20083 -87.44143 66.36014 -0.01928 0.00000 0.00000 0.00000 - C 0.44449 3.68316 -0.07528 -0.02527 -0.05528 -0.00107 391.97452 -324.55835 430.45928 0.00868 0.00000 0.00000 0.00000 - C 1.81641 3.59577 -0.06686 0.05800 0.02718 -0.03535 -1005.87800 611.37457 -1547.63281 0.00151 0.00000 0.00000 0.00000 - C 0.24011 2.47195 9.93873 0.04766 -0.01270 -0.01775 433.67648 815.46097 -439.99236 0.03263 0.00000 0.00000 0.00000 - C 3.13793 2.47759 10.25396 -0.02402 -0.00279 0.00415 167.65481 -829.75490 1358.15500 -0.01420 0.00000 0.00000 0.00000 - C 0.95187 3.67031 10.00875 0.03507 0.02666 0.02467 -887.78070 517.66801 -538.69023 -0.01528 0.00000 0.00000 0.00000 - C 2.38616 3.70711 10.29293 0.00092 -0.01350 -0.03075 354.74647 236.11983 -379.71083 -0.00939 0.00000 0.00000 0.00000 - C 3.96211 0.02566 0.06224 0.02620 -0.07348 -0.03359 187.54804 143.75395 -575.12428 -0.00592 0.00000 0.00000 0.00000 - C 6.79128 0.04580 0.05691 0.05684 0.00547 -0.02251 -1611.60635 121.58981 -621.71458 -0.01191 0.00000 0.00000 0.00000 - C 4.70955 1.19433 0.04043 -0.01500 0.04730 -0.00198 -1398.65317 403.75272 488.70260 0.01153 0.00000 0.00000 0.00000 - C 6.10704 1.28920 0.07782 0.01655 -0.02981 0.00242 239.25346 -244.26493 243.44572 0.00894 0.00000 0.00000 0.00000 - C 4.53121 0.02501 10.24269 0.02496 -0.02564 0.00032 864.61764 1360.74815 596.86028 -0.02244 0.00000 0.00000 0.00000 - C 7.38982 0.03688 9.76366 -0.02033 0.01433 0.01862 681.27423 -567.69700 -880.45833 0.00882 0.00000 0.00000 0.00000 - C 5.22270 1.26749 10.17986 0.06581 -0.05550 -0.03432 -660.66388 1299.63755 1135.43042 0.02116 0.00000 0.00000 0.00000 - C 6.67865 1.29704 9.85070 -0.02305 -0.04153 0.01610 495.45925 0.20672 -538.79999 -0.03277 0.00000 0.00000 0.00000 - C 4.02421 2.44535 -0.06873 -0.06205 -0.04089 -0.01349 688.27172 -72.04188 145.97741 -0.00241 0.00000 0.00000 0.00000 - C 6.84499 2.49363 0.07556 -0.05169 0.01784 -0.01927 -141.19076 50.01746 755.77171 -0.00390 0.00000 0.00000 0.00000 - C 4.67381 3.63756 -0.03588 0.02471 0.08358 0.01476 -647.42262 387.29924 -322.59592 0.00305 0.00000 0.00000 0.00000 - C 6.10131 3.78031 -0.03287 -0.00016 -0.07341 0.02469 497.64057 -835.42684 -365.33109 0.00014 0.00000 0.00000 0.00000 - C 4.58879 2.44554 10.20946 -0.04286 0.06457 0.01362 1309.51821 -495.47748 -376.94491 0.02970 0.00000 0.00000 0.00000 - C 7.41482 2.48303 9.80080 -0.06049 0.01782 0.00303 820.38731 -38.09256 1298.45002 0.02455 0.00000 0.00000 0.00000 - C 5.34161 3.67459 10.18349 -0.05105 0.03762 -0.02577 -632.65258 -67.75565 -970.50025 -0.03023 0.00000 0.00000 0.00000 - C 6.71080 3.73187 9.81663 -0.02326 -0.01703 0.02564 272.92427 -1033.24898 210.36524 0.00432 0.00000 0.00000 0.00000 -32 -time= 54.000 (fs) Energy= -186.47951 (Hartree) Temperature= 598.021 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.21316 -0.02669 -0.11945 -0.08561 0.02138 0.02385 -388.61923 562.89218 498.30239 -0.00399 0.00000 0.00000 0.00000 - C 2.58581 -0.06962 -0.16257 -0.03092 -0.00627 0.02541 -715.08035 -389.82971 243.79276 -0.00131 0.00000 0.00000 0.00000 - C 0.40977 1.21362 -0.16073 0.03540 -0.02334 0.00832 -34.15977 -584.12637 -243.34354 0.00453 0.00000 0.00000 0.00000 - C 1.87332 1.12573 -0.18004 -0.03066 0.05211 -0.01275 -166.29663 -474.12263 723.21088 0.01091 0.00000 0.00000 0.00000 - C 0.26287 -0.00957 9.95877 0.00357 0.02226 -0.03043 745.43151 139.00832 466.80752 0.01590 0.00000 0.00000 0.00000 - C 3.10608 0.02430 10.25827 -0.00127 -0.01119 0.00741 601.63460 -574.66058 -659.41620 0.01811 0.00000 0.00000 0.00000 - C 0.92359 1.24844 9.93655 0.05731 -0.01762 0.03557 -80.98272 445.82787 398.52019 -0.01946 0.00000 0.00000 0.00000 - C 2.37365 1.23472 10.19399 0.00169 0.02563 -0.01145 1360.07986 -772.52987 428.60915 -0.00652 0.00000 0.00000 0.00000 - C -0.32078 2.41083 -0.03661 0.05615 0.04282 -0.00429 -502.98361 772.05479 -898.72468 -0.00242 0.00000 0.00000 0.00000 - C 2.52693 2.38775 -0.25124 0.04512 -0.00034 0.04241 -1043.67603 -86.03529 239.31987 -0.02416 0.00000 0.00000 0.00000 - C 0.44718 3.67787 -0.07125 -0.04066 -0.04179 -0.00432 268.89086 -529.13352 402.66772 0.00932 0.00000 0.00000 0.00000 - C 1.80923 3.60264 -0.08291 0.06578 0.01734 -0.03015 -717.64408 687.21940 -1605.08168 0.00643 0.00000 0.00000 0.00000 - C 0.24613 2.47914 9.93386 0.04399 -0.01868 -0.01550 601.57956 719.76774 -487.25545 0.03373 0.00000 0.00000 0.00000 - C 3.13855 2.46963 10.26696 -0.01929 0.00316 0.00019 61.84441 -795.57188 1300.61304 -0.01741 0.00000 0.00000 0.00000 - C 0.94489 3.67627 10.00465 0.05081 0.02475 0.02659 -698.20608 596.55795 -409.96299 -0.01313 0.00000 0.00000 0.00000 - C 2.38955 3.70879 10.28811 -0.00167 -0.02074 -0.02982 339.01349 168.88878 -482.56990 -0.01406 0.00000 0.00000 0.00000 - C 3.96494 0.02407 0.05546 0.01448 -0.07204 -0.03231 282.63698 -159.60902 -678.67728 -0.00614 0.00000 0.00000 0.00000 - C 6.77833 0.04717 0.05013 0.06761 -0.00012 -0.02053 -1294.88131 136.94416 -678.16284 -0.00903 0.00000 0.00000 0.00000 - C 4.69572 1.20005 0.04497 0.00443 0.04097 -0.00213 -1382.47132 571.85799 454.05309 0.01164 0.00000 0.00000 0.00000 - C 6.10997 1.28570 0.08022 0.00055 -0.02481 0.00210 292.70196 -350.80557 239.91227 0.00631 0.00000 0.00000 0.00000 - C 4.54039 0.03684 10.24835 0.01653 -0.03666 -0.00190 917.67460 1183.19766 565.55864 -0.02466 0.00000 0.00000 0.00000 - C 7.39545 0.03209 9.75609 -0.02460 0.01444 0.02137 562.21212 -479.00158 -757.36298 0.00495 0.00000 0.00000 0.00000 - C 5.21910 1.27754 10.18921 0.08359 -0.07082 -0.03796 -359.90305 1005.32717 935.33929 0.02531 0.00000 0.00000 0.00000 - C 6.68241 1.29537 9.84626 -0.02212 -0.04157 0.01892 375.62138 -166.81194 -444.54211 -0.03788 0.00000 0.00000 0.00000 - C 4.02822 2.44303 -0.06789 -0.07505 -0.03093 -0.01367 401.06334 -232.54829 83.78924 -0.00122 0.00000 0.00000 0.00000 - C 6.84158 2.49482 0.08193 -0.04779 0.01381 -0.02136 -341.34878 119.03118 636.99030 -0.00152 0.00000 0.00000 0.00000 - C 4.66869 3.64459 -0.03833 0.03294 0.07363 0.01373 -512.64234 702.20095 -245.52988 0.00169 0.00000 0.00000 0.00000 - C 6.10600 3.76946 -0.03533 -0.01172 -0.06234 0.02529 469.73457 -1084.93318 -246.01839 -0.00105 0.00000 0.00000 0.00000 - C 4.59945 2.44346 10.20645 -0.06235 0.07983 0.01663 1065.48898 -208.70355 -301.52127 0.03448 0.00000 0.00000 0.00000 - C 7.42014 2.48339 9.81320 -0.06314 0.01216 -0.00044 532.24476 35.66634 1239.66158 0.02856 0.00000 0.00000 0.00000 - C 5.33357 3.67547 10.17328 -0.03825 0.04078 -0.02384 -803.37125 87.21720 -1021.00610 -0.03207 0.00000 0.00000 0.00000 - C 6.71244 3.72142 9.81965 -0.02463 -0.00586 0.02467 164.41357 -1045.23671 302.02735 0.00416 0.00000 0.00000 0.00000 -32 -time= 55.000 (fs) Energy= -186.48275 (Hartree) Temperature= 547.855 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.22030 -0.02049 -0.11376 -0.08098 0.00811 0.02206 -713.71047 620.29846 568.97286 -0.00534 0.00000 0.00000 0.00000 - C 2.57777 -0.07357 -0.15923 -0.02084 -0.00230 0.02309 -803.17672 -395.16170 333.78343 -0.00183 0.00000 0.00000 0.00000 - C 0.41087 1.20713 -0.16270 0.02827 -0.01060 0.00979 110.19522 -648.31344 -197.35355 0.00515 0.00000 0.00000 0.00000 - C 1.87051 1.12333 -0.17369 -0.03058 0.05284 -0.01345 -281.37207 -239.93983 634.97019 0.01258 0.00000 0.00000 0.00000 - C 0.27009 -0.00735 9.96197 -0.00558 0.02643 -0.03230 721.69381 221.58759 320.43338 0.01912 0.00000 0.00000 0.00000 - C 3.11173 0.01840 10.25231 0.00266 -0.00809 0.00929 565.75547 -590.37709 -595.84535 0.02000 0.00000 0.00000 0.00000 - C 0.92513 1.25196 9.94177 0.06381 -0.01829 0.03459 154.03177 352.07831 521.51587 -0.02245 0.00000 0.00000 0.00000 - C 2.38663 1.22843 10.19760 -0.00944 0.02878 -0.01172 1297.39387 -629.81019 360.63160 -0.00455 0.00000 0.00000 0.00000 - C -0.32329 2.41988 -0.04531 0.05836 0.02982 -0.00169 -251.10677 905.12846 -870.05277 -0.00493 0.00000 0.00000 0.00000 - C 2.51884 2.38692 -0.24726 0.05021 0.00067 0.04000 -808.59629 -83.02345 398.02167 -0.02716 0.00000 0.00000 0.00000 - C 0.44809 3.67117 -0.06760 -0.05134 -0.02670 -0.00734 91.31573 -670.46654 364.75868 0.00949 0.00000 0.00000 0.00000 - C 1.80507 3.60986 -0.09935 0.06806 0.00756 -0.02482 -416.01346 721.98370 -1644.50402 0.01023 0.00000 0.00000 0.00000 - C 0.25361 2.48522 9.92861 0.03666 -0.02295 -0.01323 748.05289 607.74108 -524.77317 0.03292 0.00000 0.00000 0.00000 - C 3.13836 2.46221 10.27931 -0.01430 0.00902 -0.00373 -19.05965 -742.20688 1235.01526 -0.01941 0.00000 0.00000 0.00000 - C 0.94031 3.68293 10.00183 0.06300 0.02137 0.02739 -457.84516 665.81428 -281.83763 -0.01033 0.00000 0.00000 0.00000 - C 2.39270 3.70956 10.28233 -0.00350 -0.02587 -0.02819 314.94048 76.70661 -578.02373 -0.01751 0.00000 0.00000 0.00000 - C 3.96821 0.01965 0.04772 0.00336 -0.06530 -0.03046 326.52222 -441.69444 -774.14389 -0.00614 0.00000 0.00000 0.00000 - C 6.76876 0.04846 0.04287 0.07452 -0.00746 -0.01828 -956.35950 129.48751 -726.20185 -0.00666 0.00000 0.00000 0.00000 - C 4.68278 1.20713 0.04920 0.02073 0.03043 -0.00228 -1294.05394 707.70015 422.31301 0.01159 0.00000 0.00000 0.00000 - C 6.11277 1.28137 0.08258 -0.01359 -0.01846 0.00170 279.93917 -432.82967 236.17916 0.00421 0.00000 0.00000 0.00000 - C 4.54976 0.04659 10.25364 0.00786 -0.04567 -0.00424 937.37018 975.06715 529.05727 -0.02531 0.00000 0.00000 0.00000 - C 7.39979 0.02813 9.74976 -0.02703 0.01327 0.02383 434.35142 -396.34861 -632.52799 0.00111 0.00000 0.00000 0.00000 - C 5.21906 1.28423 10.19656 0.09408 -0.07777 -0.04026 -4.78026 668.66585 734.66143 0.02755 0.00000 0.00000 0.00000 - C 6.68508 1.29212 9.84280 -0.02049 -0.03978 0.02120 267.28985 -325.78048 -345.56174 -0.04050 0.00000 0.00000 0.00000 - C 4.02900 2.43958 -0.06764 -0.08286 -0.01676 -0.01336 78.18034 -345.28336 24.48509 -0.00032 0.00000 0.00000 0.00000 - C 6.83641 2.49651 0.08711 -0.03982 0.00787 -0.02307 -516.47316 168.58908 518.43235 0.00051 0.00000 0.00000 0.00000 - C 4.66515 3.65422 -0.04011 0.03767 0.05750 0.01239 -353.76712 962.97848 -177.63148 0.00031 0.00000 0.00000 0.00000 - C 6.10999 3.75666 -0.03665 -0.02114 -0.04720 0.02540 398.49251 -1280.66695 -131.51514 -0.00169 0.00000 0.00000 0.00000 - C 4.60705 2.44469 10.20426 -0.07565 0.08618 0.01873 759.84617 123.60601 -219.08083 0.03655 0.00000 0.00000 0.00000 - C 7.42265 2.48422 9.82495 -0.06034 0.00552 -0.00339 250.64510 82.82563 1174.62221 0.03078 0.00000 0.00000 0.00000 - C 5.32441 3.67794 10.16263 -0.02582 0.04229 -0.02137 -916.45997 247.08447 -1064.83996 -0.03214 0.00000 0.00000 0.00000 - C 6.71301 3.71126 9.82351 -0.02574 0.00558 0.02323 56.75836 -1015.44017 386.03964 0.00417 0.00000 0.00000 0.00000 -32 -time= 56.000 (fs) Energy= -186.48966 (Hartree) Temperature= 529.788 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.23037 -0.01425 -0.10745 -0.07368 -0.00447 0.01988 -1007.13838 623.88110 631.35006 -0.00623 0.00000 0.00000 0.00000 - C 2.56928 -0.07743 -0.15512 -0.01047 0.00281 0.02034 -849.59301 -385.89260 411.40002 -0.00223 0.00000 0.00000 0.00000 - C 0.41306 1.20053 -0.16419 0.02022 0.00184 0.01100 219.12208 -660.63444 -148.51075 0.00560 0.00000 0.00000 0.00000 - C 1.86659 1.12317 -0.16818 -0.02868 0.05054 -0.01351 -391.65798 -15.35658 550.91033 0.01345 0.00000 0.00000 0.00000 - C 0.27674 -0.00417 9.96372 -0.01338 0.02909 -0.03332 665.24204 317.89545 175.01227 0.02125 0.00000 0.00000 0.00000 - C 3.11723 0.01245 10.24701 0.00596 -0.00460 0.01088 549.90150 -595.30529 -530.28728 0.02025 0.00000 0.00000 0.00000 - C 0.92918 1.25458 9.94813 0.06712 -0.01769 0.03270 404.39805 261.70088 636.71051 -0.02383 0.00000 0.00000 0.00000 - C 2.39861 1.22359 10.20056 -0.01822 0.02936 -0.01140 1198.28620 -484.01760 296.40802 -0.00251 0.00000 0.00000 0.00000 - C -0.32333 2.42971 -0.05367 0.05565 0.01601 0.00112 -3.70571 982.99048 -835.93153 -0.00713 0.00000 0.00000 0.00000 - C 2.51316 2.38616 -0.24185 0.05298 0.00231 0.03676 -567.92522 -76.40875 540.87703 -0.02835 0.00000 0.00000 0.00000 - C 0.44689 3.66370 -0.06442 -0.05585 -0.01102 -0.01018 -120.28232 -746.77235 318.03324 0.00938 0.00000 0.00000 0.00000 - C 1.80385 3.61705 -0.11603 0.06444 -0.00193 -0.01933 -121.69361 718.58114 -1667.39226 0.01271 0.00000 0.00000 0.00000 - C 0.26222 2.49009 9.92307 0.02689 -0.02539 -0.01077 860.88148 486.51751 -553.45704 0.03038 0.00000 0.00000 0.00000 - C 3.13760 2.45550 10.29093 -0.00934 0.01469 -0.00755 -75.92312 -670.91250 1161.98964 -0.02003 0.00000 0.00000 0.00000 - C 0.93849 3.69014 10.00025 0.07107 0.01665 0.02715 -182.00282 720.81260 -157.94326 -0.00720 0.00000 0.00000 0.00000 - C 2.39556 3.70925 10.27568 -0.00447 -0.02874 -0.02592 285.96678 -31.35757 -664.60664 -0.01963 0.00000 0.00000 0.00000 - C 3.97145 0.01280 0.03911 -0.00659 -0.05338 -0.02797 324.73025 -684.57143 -860.68792 -0.00588 0.00000 0.00000 0.00000 - C 6.76266 0.04939 0.03521 0.07747 -0.01558 -0.01575 -610.59757 93.25808 -765.82144 -0.00504 0.00000 0.00000 0.00000 - C 4.67128 1.21510 0.05313 0.03337 0.01672 -0.00253 -1149.55875 797.30323 393.32830 0.01125 0.00000 0.00000 0.00000 - C 6.11489 1.27650 0.08490 -0.02515 -0.01140 0.00120 211.89468 -487.04433 232.02406 0.00256 0.00000 0.00000 0.00000 - C 4.55901 0.05404 10.25851 -0.00039 -0.05223 -0.00663 925.01744 744.83780 487.13773 -0.02427 0.00000 0.00000 0.00000 - C 7.40284 0.02489 9.74470 -0.02772 0.01115 0.02593 304.77449 -324.15250 -506.53240 -0.00248 0.00000 0.00000 0.00000 - C 5.22281 1.28746 10.20193 0.09639 -0.07494 -0.04146 375.24513 323.23058 537.66301 0.02753 0.00000 0.00000 0.00000 - C 6.68680 1.28740 9.84037 -0.01842 -0.03644 0.02305 171.99178 -471.08852 -243.66430 -0.04050 0.00000 0.00000 0.00000 - C 4.02640 2.43561 -0.06795 -0.08588 -0.00037 -0.01262 -260.04604 -396.72146 -30.52644 0.00023 0.00000 0.00000 0.00000 - C 6.82988 2.49844 0.09112 -0.02870 0.00018 -0.02441 -653.00336 192.44039 401.00418 0.00204 0.00000 0.00000 0.00000 - C 4.66330 3.66571 -0.04130 0.03935 0.03673 0.01081 -185.06494 1149.88665 -119.20770 -0.00073 0.00000 0.00000 0.00000 - C 6.11293 3.74255 -0.03687 -0.02844 -0.02895 0.02492 294.38349 -1411.04300 -22.70612 -0.00162 0.00000 0.00000 0.00000 - C 4.61123 2.44935 10.20292 -0.08169 0.08194 0.02008 418.68039 465.73492 -133.09329 0.03575 0.00000 0.00000 0.00000 - C 7.42260 2.48523 9.83600 -0.05293 -0.00150 -0.00597 -4.77898 101.19921 1105.78603 0.03135 0.00000 0.00000 0.00000 - C 5.31463 3.68200 10.15162 -0.01439 0.04204 -0.01838 -977.67824 406.20847 -1101.00286 -0.03032 0.00000 0.00000 0.00000 - C 6.71251 3.70181 9.82813 -0.02644 0.01661 0.02133 -49.86573 -945.19958 461.73678 0.00426 0.00000 0.00000 0.00000 -32 -time= 57.000 (fs) Energy= -186.49942 (Hartree) Temperature= 539.223 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.24299 -0.00846 -0.10060 -0.06394 -0.01505 0.01728 -1262.23493 579.14920 684.88801 -0.00670 0.00000 0.00000 0.00000 - C 2.56072 -0.08101 -0.15035 -0.00050 0.00878 0.01719 -855.69391 -358.02757 476.21610 -0.00247 0.00000 0.00000 0.00000 - C 0.41598 1.19428 -0.16516 0.01155 0.01290 0.01186 291.57647 -624.97723 -97.58409 0.00565 0.00000 0.00000 0.00000 - C 1.86168 1.12507 -0.16345 -0.02511 0.04561 -0.01305 -490.98518 189.79307 472.76536 0.01350 0.00000 0.00000 0.00000 - C 0.28257 0.00005 9.96405 -0.01928 0.02981 -0.03345 582.65714 422.02045 32.77124 0.02224 0.00000 0.00000 0.00000 - C 3.12274 0.00656 10.24237 0.00821 -0.00086 0.01218 550.51291 -588.50725 -463.52463 0.01902 0.00000 0.00000 0.00000 - C 0.93576 1.25636 9.95555 0.06727 -0.01596 0.02994 658.69500 178.93287 741.89481 -0.02374 0.00000 0.00000 0.00000 - C 2.40934 1.22014 10.20294 -0.02455 0.02756 -0.01058 1073.38814 -344.56710 237.67401 -0.00054 0.00000 0.00000 0.00000 - C -0.32111 2.43976 -0.06163 0.04854 0.00173 0.00404 221.62208 1005.78749 -795.61321 -0.00871 0.00000 0.00000 0.00000 - C 2.50987 2.38552 -0.23519 0.05347 0.00453 0.03284 -329.29812 -63.81875 666.59237 -0.02785 0.00000 0.00000 0.00000 - C 0.44348 3.65611 -0.06179 -0.05384 0.00461 -0.01292 -341.13932 -759.46644 263.33607 0.00917 0.00000 0.00000 0.00000 - C 1.80529 3.62385 -0.13277 0.05531 -0.01088 -0.01358 144.22945 680.08617 -1674.33003 0.01382 0.00000 0.00000 0.00000 - C 0.27155 2.49372 9.91734 0.01609 -0.02588 -0.00801 932.90243 362.98222 -573.31687 0.02643 0.00000 0.00000 0.00000 - C 3.13649 2.44967 10.30175 -0.00457 0.01994 -0.01116 -110.47547 -582.80530 1081.85784 -0.01934 0.00000 0.00000 0.00000 - C 0.93963 3.69771 9.99984 0.07469 0.01094 0.02590 113.32037 757.37745 -41.27208 -0.00405 0.00000 0.00000 0.00000 - C 2.39811 3.70779 10.26827 -0.00450 -0.02928 -0.02310 255.63930 -146.29648 -741.02972 -0.02038 0.00000 0.00000 0.00000 - C 3.97430 0.00409 0.02974 -0.01515 -0.03699 -0.02479 284.20313 -871.30417 -937.01885 -0.00530 0.00000 0.00000 0.00000 - C 6.75995 0.04965 0.02724 0.07644 -0.02328 -0.01290 -271.04832 26.24422 -796.76543 -0.00415 0.00000 0.00000 0.00000 - C 4.66163 1.22341 0.05679 0.04207 0.00141 -0.00304 -965.45578 830.87835 366.36353 0.01043 0.00000 0.00000 0.00000 - C 6.11590 1.27137 0.08717 -0.03365 -0.00445 0.00056 101.07297 -512.38746 227.04267 0.00119 0.00000 0.00000 0.00000 - C 4.56785 0.05906 10.26290 -0.00773 -0.05583 -0.00908 883.91748 501.68333 439.56986 -0.02168 0.00000 0.00000 0.00000 - C 7.40463 0.02224 9.74090 -0.02681 0.00843 0.02763 179.57771 -265.18736 -379.92336 -0.00562 0.00000 0.00000 0.00000 - C 5.23030 1.28752 10.20540 0.09078 -0.06331 -0.04162 749.22465 6.20764 347.02077 0.02532 0.00000 0.00000 0.00000 - C 6.68770 1.28142 9.83897 -0.01607 -0.03183 0.02441 90.10258 -598.42367 -139.90107 -0.03798 0.00000 0.00000 0.00000 - C 4.02044 2.43180 -0.06875 -0.08442 0.01574 -0.01138 -596.42203 -381.28514 -80.22541 0.00042 0.00000 0.00000 0.00000 - C 6.82247 2.50028 0.09397 -0.01573 -0.00889 -0.02536 -741.23833 184.92612 285.16380 0.00304 0.00000 0.00000 0.00000 - C 4.66312 3.67821 -0.04200 0.03855 0.01329 0.00907 -17.96510 1249.38657 -70.31878 -0.00118 0.00000 0.00000 0.00000 - C 6.11460 3.72787 -0.03608 -0.03355 -0.00900 0.02386 166.71448 -1467.93387 79.17787 -0.00084 0.00000 0.00000 0.00000 - C 4.61194 2.45712 10.20246 -0.08053 0.06811 0.02076 70.24430 777.39291 -46.08661 0.03227 0.00000 0.00000 0.00000 - C 7.42041 2.48614 9.84635 -0.04221 -0.00833 -0.00831 -218.76257 90.79118 1034.45420 0.03045 0.00000 0.00000 0.00000 - C 5.30469 3.68759 10.14034 -0.00428 0.03988 -0.01499 -994.13402 558.95708 -1128.27582 -0.02672 0.00000 0.00000 0.00000 - C 6.71096 3.69343 9.83342 -0.02650 0.02657 0.01903 -154.74750 -837.60853 528.39743 0.00433 0.00000 0.00000 0.00000 -32 -time= 58.000 (fs) Energy= -186.51037 (Hartree) Temperature= 565.605 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.25772 -0.00350 -0.09331 -0.05163 -0.02297 0.01423 -1472.94139 495.81126 728.68186 -0.00677 0.00000 0.00000 0.00000 - C 2.55247 -0.08410 -0.14508 0.00865 0.01516 0.01371 -824.78430 -308.64750 527.67653 -0.00251 0.00000 0.00000 0.00000 - C 0.41925 1.18879 -0.16562 0.00239 0.02188 0.01249 327.18090 -548.59797 -45.63752 0.00510 0.00000 0.00000 0.00000 - C 1.85595 1.12875 -0.15943 -0.02012 0.03859 -0.01211 -573.90589 367.41583 401.75662 0.01283 0.00000 0.00000 0.00000 - C 0.28739 0.00531 9.96301 -0.02285 0.02833 -0.03275 482.05702 526.63929 -104.04349 0.02204 0.00000 0.00000 0.00000 - C 3.12836 0.00087 10.23841 0.00914 0.00303 0.01319 562.60385 -569.34546 -396.18943 0.01649 0.00000 0.00000 0.00000 - C 0.94483 1.25744 9.96390 0.06431 -0.01327 0.02643 906.11973 107.30961 834.86199 -0.02234 0.00000 0.00000 0.00000 - C 2.41867 1.21795 10.20479 -0.02834 0.02368 -0.00934 932.50512 -219.55869 185.72840 0.00128 0.00000 0.00000 0.00000 - C -0.31701 2.44950 -0.06911 0.03801 -0.01278 0.00692 409.92952 974.07190 -748.50309 -0.00937 0.00000 0.00000 0.00000 - C 2.50887 2.38509 -0.22744 0.05151 0.00721 0.02840 -99.79624 -43.00834 774.20350 -0.02588 0.00000 0.00000 0.00000 - C 0.43801 3.64899 -0.05978 -0.04614 0.01974 -0.01559 -546.34431 -711.55537 200.89378 0.00893 0.00000 0.00000 0.00000 - C 1.80892 3.62995 -0.14942 0.04200 -0.01899 -0.00756 362.94987 609.79690 -1664.84116 0.01362 0.00000 0.00000 0.00000 - C 0.28117 2.49616 9.91150 0.00557 -0.02449 -0.00483 962.21123 244.08316 -583.63136 0.02143 0.00000 0.00000 0.00000 - C 3.13525 2.44488 10.31170 -0.00027 0.02453 -0.01456 -124.77372 -479.52619 995.07429 -0.01759 0.00000 0.00000 0.00000 - C 0.94374 3.70544 10.00049 0.07365 0.00469 0.02368 411.79884 772.57143 65.43020 -0.00112 0.00000 0.00000 0.00000 - C 2.40039 3.70519 10.26021 -0.00348 -0.02747 -0.01984 227.53537 -259.39428 -806.09017 -0.01980 0.00000 0.00000 0.00000 - C 3.97641 -0.00579 0.01972 -0.02225 -0.01745 -0.02099 211.83209 -987.76021 -1001.37786 -0.00437 0.00000 0.00000 0.00000 - C 6.76044 0.04896 0.01906 0.07116 -0.02935 -0.00969 49.33230 -69.14717 -818.30386 -0.00380 0.00000 0.00000 0.00000 - C 4.65405 1.23146 0.06019 0.04681 -0.01348 -0.00393 -757.70948 804.61179 340.01601 0.00895 0.00000 0.00000 0.00000 - C 6.11550 1.26627 0.08938 -0.03890 0.00163 -0.00022 -39.27473 -510.69376 220.65396 -0.00010 0.00000 0.00000 0.00000 - C 4.57604 0.06162 10.26676 -0.01384 -0.05607 -0.01151 818.54923 255.97135 385.92501 -0.01787 0.00000 0.00000 0.00000 - C 7.40527 0.02003 9.73837 -0.02453 0.00536 0.02889 63.95591 -220.78550 -253.16301 -0.00818 0.00000 0.00000 0.00000 - C 5.24119 1.28501 10.20705 0.07837 -0.04605 -0.04078 1088.50150 -250.74324 164.98699 0.02135 0.00000 0.00000 0.00000 - C 6.68792 1.27438 9.83861 -0.01325 -0.02611 0.02520 21.47960 -704.45806 -35.44885 -0.03321 0.00000 0.00000 0.00000 - C 4.01128 2.42877 -0.06998 -0.07851 0.02925 -0.00962 -915.78869 -302.79236 -123.17266 0.00024 0.00000 0.00000 0.00000 - C 6.81470 2.50170 0.09569 -0.00233 -0.01859 -0.02586 -776.49563 141.77454 171.46362 0.00352 0.00000 0.00000 0.00000 - C 4.66451 3.69076 -0.04231 0.03568 -0.01087 0.00728 139.02751 1255.16840 -30.73632 -0.00088 0.00000 0.00000 0.00000 - C 6.11484 3.71339 -0.03435 -0.03631 0.01105 0.02222 24.23583 -1447.91066 172.97890 0.00050 0.00000 0.00000 0.00000 - C 4.60935 2.46736 10.20286 -0.07335 0.04774 0.02082 -258.99833 1023.65268 39.98065 0.02663 0.00000 0.00000 0.00000 - C 7.41660 2.48667 9.85596 -0.02974 -0.01434 -0.01047 -381.51037 53.52696 961.04916 0.02821 0.00000 0.00000 0.00000 - C 5.29496 3.69458 10.12888 0.00427 0.03569 -0.01130 -973.21497 699.15378 -1145.52777 -0.02158 0.00000 0.00000 0.00000 - C 6.70840 3.68646 9.83927 -0.02573 0.03478 0.01646 -256.26735 -697.63410 585.30507 0.00426 0.00000 0.00000 0.00000 -32 -time= 59.000 (fs) Energy= -186.52066 (Hartree) Temperature= 596.160 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.27404 0.00035 -0.08570 -0.03657 -0.02799 0.01074 -1631.93376 385.36974 761.52758 -0.00644 0.00000 0.00000 0.00000 - C 2.54486 -0.08646 -0.13942 0.01647 0.02137 0.01004 -761.18162 -236.41643 565.31263 -0.00234 0.00000 0.00000 0.00000 - C 0.42250 1.18439 -0.16555 -0.00701 0.02836 0.01294 325.60000 -440.79171 6.81822 0.00384 0.00000 0.00000 0.00000 - C 1.84959 1.13386 -0.15605 -0.01403 0.03024 -0.01078 -635.87974 511.52958 338.84346 0.01157 0.00000 0.00000 0.00000 - C 0.29112 0.01155 9.96068 -0.02377 0.02466 -0.03124 372.61770 623.57037 -233.40965 0.02068 0.00000 0.00000 0.00000 - C 3.13417 -0.00451 10.23513 0.00876 0.00678 0.01392 580.35482 -537.43296 -328.79609 0.01293 0.00000 0.00000 0.00000 - C 0.95619 1.25793 9.97304 0.05827 -0.00990 0.02229 1136.20160 49.68167 913.62139 -0.01980 0.00000 0.00000 0.00000 - C 2.42652 1.21679 10.20621 -0.02962 0.01833 -0.00771 785.19172 -115.76872 141.51996 0.00291 0.00000 0.00000 0.00000 - C -0.31151 2.45839 -0.07605 0.02521 -0.02700 0.00955 550.25590 888.55887 -694.43697 -0.00895 0.00000 0.00000 0.00000 - C 2.51000 2.38497 -0.21881 0.04690 0.01017 0.02350 112.93288 -12.24922 863.05790 -0.02263 0.00000 0.00000 0.00000 - C 0.43086 3.64292 -0.05847 -0.03426 0.03390 -0.01810 -714.97340 -606.83870 130.74718 0.00862 0.00000 0.00000 0.00000 - C 1.81413 3.63506 -0.16580 0.02631 -0.02572 -0.00138 521.08612 511.61891 -1638.05469 0.01225 0.00000 0.00000 0.00000 - C 0.29068 2.49752 9.90567 -0.00360 -0.02156 -0.00122 951.67259 136.14944 -582.99260 0.01575 0.00000 0.00000 0.00000 - C 3.13403 2.44124 10.32072 0.00336 0.02808 -0.01759 -121.56993 -363.33891 901.73702 -0.01510 0.00000 0.00000 0.00000 - C 0.95071 3.71309 10.00209 0.06810 -0.00159 0.02057 696.86995 765.00314 159.51967 0.00145 0.00000 0.00000 0.00000 - C 2.40244 3.70157 10.25162 -0.00139 -0.02361 -0.01622 205.55500 -362.09246 -858.79931 -0.01802 0.00000 0.00000 0.00000 - C 3.97756 -0.01603 0.00920 -0.02768 0.00336 -0.01673 114.12228 -1024.60583 -1052.02171 -0.00307 0.00000 0.00000 0.00000 - C 6.76381 0.04710 0.01076 0.06140 -0.03299 -0.00608 336.79629 -186.01275 -829.35244 -0.00364 0.00000 0.00000 0.00000 - C 4.64864 1.23868 0.06332 0.04761 -0.02606 -0.00529 -541.36650 722.08444 312.44304 0.00671 0.00000 0.00000 0.00000 - C 6.11354 1.26140 0.09150 -0.04083 0.00619 -0.00125 -195.98552 -486.48143 212.26875 -0.00147 0.00000 0.00000 0.00000 - C 4.58338 0.06181 10.27002 -0.01849 -0.05262 -0.01382 734.11992 19.33137 325.98787 -0.01335 0.00000 0.00000 0.00000 - C 7.40489 0.01811 9.73710 -0.02109 0.00218 0.02974 -37.92608 -191.38793 -126.90170 -0.01010 0.00000 0.00000 0.00000 - C 5.25488 1.28072 10.20699 0.06066 -0.02696 -0.03882 1369.41894 -429.23843 -6.29086 0.01624 0.00000 0.00000 0.00000 - C 6.68759 1.26651 9.83930 -0.00984 -0.01944 0.02535 -33.07488 -786.27736 68.29360 -0.02655 0.00000 0.00000 0.00000 - C 3.99925 2.42703 -0.07156 -0.06792 0.03843 -0.00720 -1203.20940 -173.50498 -157.88443 -0.00025 0.00000 0.00000 0.00000 - C 6.80711 2.50232 0.09629 0.01010 -0.02796 -0.02595 -759.20004 61.33642 60.59614 0.00353 0.00000 0.00000 0.00000 - C 4.66730 3.70244 -0.04231 0.03087 -0.03369 0.00548 279.23269 1167.72428 0.02729 0.00013 0.00000 0.00000 0.00000 - C 6.11360 3.69986 -0.03178 -0.03653 0.02939 0.02015 -124.15288 -1353.09355 257.44448 0.00215 0.00000 0.00000 0.00000 - C 4.60387 2.47918 10.20410 -0.06173 0.02479 0.02015 -548.10854 1182.34775 123.32155 0.01954 0.00000 0.00000 0.00000 - C 7.41171 2.48661 9.86481 -0.01690 -0.01898 -0.01247 -489.18551 -6.57521 885.52202 0.02476 0.00000 0.00000 0.00000 - C 5.28574 3.70278 10.11736 0.01111 0.02927 -0.00738 -922.31289 820.06380 -1151.80992 -0.01531 0.00000 0.00000 0.00000 - C 6.70488 3.68113 9.84559 -0.02391 0.04068 0.01366 -351.96772 -532.26319 632.14064 0.00396 0.00000 0.00000 0.00000 -32 -time= 60.000 (fs) Energy= -186.52877 (Hartree) Temperature= 619.785 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.29135 0.00295 -0.07788 -0.01870 -0.03032 0.00690 -1730.72328 259.57148 782.02776 -0.00564 0.00000 0.00000 0.00000 - C 2.53816 -0.08789 -0.13354 0.02252 0.02673 0.00615 -670.76942 -142.18980 588.98208 -0.00189 0.00000 0.00000 0.00000 - C 0.42537 1.18127 -0.16496 -0.01627 0.03241 0.01322 287.06338 -311.82205 59.43705 0.00188 0.00000 0.00000 0.00000 - C 1.84285 1.14005 -0.15320 -0.00728 0.02124 -0.00914 -673.48259 618.90372 284.69511 0.00985 0.00000 0.00000 0.00000 - C 0.29376 0.01860 9.95714 -0.02213 0.01899 -0.02890 264.40280 704.79518 -353.25686 0.01823 0.00000 0.00000 0.00000 - C 3.14015 -0.00944 10.23251 0.00715 0.01024 0.01432 598.20697 -493.33266 -261.89996 0.00863 0.00000 0.00000 0.00000 - C 0.96957 1.25801 9.98280 0.04924 -0.00618 0.01752 1338.54140 7.85473 976.45003 -0.01632 0.00000 0.00000 0.00000 - C 2.43293 1.21641 10.20727 -0.02837 0.01215 -0.00576 640.52057 -37.60886 105.92864 0.00432 0.00000 0.00000 0.00000 - C -0.30515 2.46590 -0.08240 0.01140 -0.04029 0.01180 636.02032 751.35103 -634.10914 -0.00748 0.00000 0.00000 0.00000 - C 2.51301 2.38526 -0.20949 0.03938 0.01309 0.01825 300.41745 29.53316 932.38162 -0.01822 0.00000 0.00000 0.00000 - C 0.42254 3.63842 -0.05794 -0.02012 0.04632 -0.02035 -832.48506 -450.19731 53.18209 0.00812 0.00000 0.00000 0.00000 - C 1.82026 3.63898 -0.18173 0.01016 -0.03039 0.00489 612.19641 391.20916 -1593.22621 0.00982 0.00000 0.00000 0.00000 - C 0.29976 2.49796 9.89997 -0.01077 -0.01747 0.00281 907.82179 44.18144 -569.92817 0.00973 0.00000 0.00000 0.00000 - C 3.13299 2.43886 10.32875 0.00614 0.03030 -0.02029 -104.14215 -237.88999 802.57372 -0.01223 0.00000 0.00000 0.00000 - C 0.96024 3.72044 10.00447 0.05830 -0.00743 0.01666 952.72162 735.02057 238.50597 0.00359 0.00000 0.00000 0.00000 - C 2.40438 3.69710 10.24264 0.00179 -0.01798 -0.01229 193.58794 -447.12338 -898.32207 -0.01524 0.00000 0.00000 0.00000 - C 3.97753 -0.02583 -0.00167 -0.03106 0.02330 -0.01221 -2.06272 -979.47877 -1087.68292 -0.00157 0.00000 0.00000 0.00000 - C 6.76957 0.04396 0.00248 0.04701 -0.03388 -0.00209 576.42382 -314.62640 -828.48766 -0.00332 0.00000 0.00000 0.00000 - C 4.64533 1.24462 0.06613 0.04454 -0.03495 -0.00714 -330.90225 593.82337 281.46108 0.00377 0.00000 0.00000 0.00000 - C 6.10998 1.25694 0.09351 -0.03950 0.00884 -0.00255 -356.20208 -446.37609 200.80694 -0.00297 0.00000 0.00000 0.00000 - C 4.58974 0.05986 10.27262 -0.02163 -0.04551 -0.01596 636.30273 -195.49188 259.84724 -0.00854 0.00000 0.00000 0.00000 - C 7.40367 0.01635 9.73708 -0.01672 -0.00095 0.03012 -122.61597 -176.64999 -1.79984 -0.01138 0.00000 0.00000 0.00000 - C 5.27062 1.27546 10.20535 0.03915 -0.00935 -0.03565 1574.31804 -525.83623 -164.00147 0.01056 0.00000 0.00000 0.00000 - C 6.68687 1.25810 9.84099 -0.00557 -0.01209 0.02480 -72.09319 -841.30169 169.54283 -0.01840 0.00000 0.00000 0.00000 - C 3.98482 2.42691 -0.07338 -0.05248 0.04247 -0.00413 -1442.76759 -11.75044 -182.19151 -0.00094 0.00000 0.00000 0.00000 - C 6.80016 2.50177 0.09583 0.02044 -0.03582 -0.02562 -694.75857 -54.38946 -46.74869 0.00311 0.00000 0.00000 0.00000 - C 4.67126 3.71238 -0.04208 0.02396 -0.05315 0.00382 396.34597 994.72678 22.47921 0.00165 0.00000 0.00000 0.00000 - C 6.11091 3.68794 -0.02846 -0.03390 0.04444 0.01780 -269.06290 -1191.92015 331.74171 0.00383 0.00000 0.00000 0.00000 - C 4.59604 2.49165 10.20611 -0.04722 0.00265 0.01868 -782.58810 1246.93942 201.70403 0.01171 0.00000 0.00000 0.00000 - C 7.40628 2.48577 9.87289 -0.00482 -0.02175 -0.01432 -542.98043 -83.64847 807.73787 0.02022 0.00000 0.00000 0.00000 - C 5.27725 3.71192 10.10590 0.01628 0.02059 -0.00335 -848.77192 914.05394 -1146.34124 -0.00830 0.00000 0.00000 0.00000 - C 6.70050 3.67763 9.85227 -0.02086 0.04382 0.01076 -438.48300 -350.33036 668.51076 0.00340 0.00000 0.00000 0.00000 -32 -time= 61.000 (fs) Energy= -186.53367 (Hartree) Temperature= 628.816 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.30895 0.00424 -0.06999 0.00180 -0.03036 0.00280 -1760.06672 128.88366 789.13574 -0.00426 0.00000 0.00000 0.00000 - C 2.53255 -0.08818 -0.12755 0.02647 0.03059 0.00218 -560.74412 -29.33461 598.23802 -0.00115 0.00000 0.00000 0.00000 - C 0.42750 1.17955 -0.16384 -0.02481 0.03423 0.01341 212.90896 -171.20642 111.90254 -0.00058 0.00000 0.00000 0.00000 - C 1.83600 1.14694 -0.15080 -0.00034 0.01223 -0.00728 -684.92744 688.72551 239.85229 0.00780 0.00000 0.00000 0.00000 - C 0.29543 0.02623 9.95253 -0.01810 0.01181 -0.02580 166.96682 763.10601 -461.38904 0.01482 0.00000 0.00000 0.00000 - C 3.14626 -0.01382 10.23054 0.00451 0.01322 0.01442 611.12796 -438.17777 -196.22990 0.00393 0.00000 0.00000 0.00000 - C 0.98460 1.25784 9.99302 0.03741 -0.00245 0.01224 1503.04321 -17.58780 1021.59434 -0.01210 0.00000 0.00000 0.00000 - C 2.43800 1.21654 10.20807 -0.02473 0.00584 -0.00349 507.44149 12.94993 79.72506 0.00557 0.00000 0.00000 0.00000 - C -0.29850 2.47157 -0.08808 -0.00220 -0.05150 0.01363 665.25092 566.64563 -568.64550 -0.00517 0.00000 0.00000 0.00000 - C 2.51754 2.38608 -0.19967 0.02883 0.01567 0.01277 452.85798 82.09776 981.68666 -0.01281 0.00000 0.00000 0.00000 - C 0.41362 3.63593 -0.05825 -0.00565 0.05593 -0.02226 -891.98656 -249.07059 -31.11153 0.00726 0.00000 0.00000 0.00000 - C 1.82663 3.64154 -0.19703 -0.00488 -0.03238 0.01101 637.01843 256.66180 -1529.91005 0.00647 0.00000 0.00000 0.00000 - C 0.30815 2.49768 9.89455 -0.01575 -0.01272 0.00710 839.27993 -28.28032 -542.87224 0.00365 0.00000 0.00000 0.00000 - C 3.13223 2.43778 10.33573 0.00790 0.03091 -0.02260 -76.27156 -107.85093 698.21520 -0.00924 0.00000 0.00000 0.00000 - C 0.97189 3.72729 10.00747 0.04487 -0.01244 0.01202 1164.66700 684.76002 300.13843 0.00536 0.00000 0.00000 0.00000 - C 2.40634 3.69202 10.23340 0.00598 -0.01097 -0.00814 195.64950 -508.34937 -923.91085 -0.01170 0.00000 0.00000 0.00000 - C 3.97625 -0.03441 -0.01275 -0.03192 0.04027 -0.00761 -128.69409 -857.88798 -1107.82212 -0.00009 0.00000 0.00000 0.00000 - C 6.77710 0.03951 -0.00566 0.02820 -0.03212 0.00221 752.52720 -444.29114 -814.38382 -0.00257 0.00000 0.00000 0.00000 - C 4.64393 1.24897 0.06858 0.03792 -0.03975 -0.00943 -140.27417 435.18538 244.87119 0.00031 0.00000 0.00000 0.00000 - C 6.10491 1.25296 0.09536 -0.03521 0.00956 -0.00409 -507.65280 -398.21730 185.13472 -0.00451 0.00000 0.00000 0.00000 - C 4.59505 0.05610 10.27450 -0.02339 -0.03502 -0.01786 530.81490 -375.82666 187.88191 -0.00384 0.00000 0.00000 0.00000 - C 7.40179 0.01459 9.73829 -0.01170 -0.00383 0.03006 -187.47967 -175.73687 121.26573 -0.01205 0.00000 0.00000 0.00000 - C 5.28754 1.26997 10.20230 0.01521 0.00496 -0.03129 1691.29164 -549.70572 -304.80538 0.00476 0.00000 0.00000 0.00000 - C 6.68594 1.24942 9.84365 -0.00027 -0.00423 0.02349 -92.87688 -867.80498 266.26060 -0.00921 0.00000 0.00000 0.00000 - C 3.96864 2.42853 -0.07532 -0.03232 0.04146 -0.00041 -1617.69014 161.76263 -193.92251 -0.00164 0.00000 0.00000 0.00000 - C 6.79424 2.49978 0.09433 0.02784 -0.04110 -0.02497 -592.57347 -199.01466 -149.80908 0.00231 0.00000 0.00000 0.00000 - C 4.67610 3.71989 -0.04171 0.01471 -0.06759 0.00232 483.32276 750.95770 37.60717 0.00334 0.00000 0.00000 0.00000 - C 6.10691 3.67815 -0.02450 -0.02823 0.05476 0.01533 -400.04603 -978.35726 395.50408 0.00529 0.00000 0.00000 0.00000 - C 4.58650 2.50389 10.20884 -0.03103 -0.01633 0.01643 -953.93713 1223.93239 272.56050 0.00371 0.00000 0.00000 0.00000 - C 7.40080 2.48407 9.88017 0.00576 -0.02233 -0.01597 -547.91913 -170.08048 727.57764 0.01474 0.00000 0.00000 0.00000 - C 5.26965 3.72165 10.09461 0.01982 0.00974 0.00075 -759.35578 973.23582 -1128.74787 -0.00097 0.00000 0.00000 0.00000 - C 6.69538 3.67601 9.85922 -0.01653 0.04397 0.00777 -511.67300 -162.12339 694.40809 0.00256 0.00000 0.00000 0.00000 -32 -time= 62.000 (fs) Energy= -186.53485 (Hartree) Temperature= 619.166 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.32606 0.00425 -0.06217 0.02417 -0.02864 -0.00140 -1711.17055 1.80574 782.08959 -0.00227 0.00000 0.00000 0.00000 - C 2.52815 -0.08722 -0.12162 0.02812 0.03248 -0.00189 -439.39616 96.33568 593.19619 -0.00014 0.00000 0.00000 0.00000 - C 0.42857 1.17928 -0.16219 -0.03195 0.03414 0.01352 106.47626 -27.32072 164.21772 -0.00324 0.00000 0.00000 0.00000 - C 1.82930 1.15416 -0.14875 0.00635 0.00386 -0.00533 -670.15849 722.42345 204.59147 0.00551 0.00000 0.00000 0.00000 - C 0.29632 0.03416 9.94697 -0.01213 0.00373 -0.02200 89.04240 793.35705 -555.74190 0.01063 0.00000 0.00000 0.00000 - C 3.15241 -0.01756 10.22922 0.00114 0.01560 0.01417 615.09133 -373.82666 -132.53987 -0.00088 0.00000 0.00000 0.00000 - C 1.00081 1.25757 10.00349 0.02307 0.00096 0.00657 1620.37521 -27.19203 1047.66783 -0.00739 0.00000 0.00000 0.00000 - C 2.44195 1.21691 10.20870 -0.01891 0.00002 -0.00100 394.41018 36.51090 63.73389 0.00664 0.00000 0.00000 0.00000 - C -0.29209 2.47500 -0.09308 -0.01446 -0.05939 0.01504 640.54645 342.83321 -499.35874 -0.00237 0.00000 0.00000 0.00000 - C 2.52313 2.38753 -0.18957 0.01521 0.01758 0.00717 559.92237 144.17278 1010.84189 -0.00655 0.00000 0.00000 0.00000 - C 0.40468 3.63578 -0.05946 0.00752 0.06159 -0.02376 -894.01511 -14.66385 -121.17483 0.00585 0.00000 0.00000 0.00000 - C 1.83265 3.64273 -0.21152 -0.01775 -0.03122 0.01685 602.02974 118.28929 -1448.64304 0.00239 0.00000 0.00000 0.00000 - C 0.31571 2.49688 9.88954 -0.01860 -0.00780 0.01156 755.08366 -79.59755 -500.89854 -0.00228 0.00000 0.00000 0.00000 - C 3.13180 2.43799 10.34162 0.00865 0.02977 -0.02452 -42.22995 20.99481 589.56565 -0.00636 0.00000 0.00000 0.00000 - C 0.98509 3.73346 10.01090 0.02864 -0.01644 0.00688 1320.46318 617.74785 342.31503 0.00677 0.00000 0.00000 0.00000 - C 2.40849 3.68660 10.22405 0.01093 -0.00302 -0.00393 215.44706 -541.17757 -935.20440 -0.00764 0.00000 0.00000 0.00000 - C 3.97369 -0.04114 -0.02388 -0.02985 0.05268 -0.00301 -256.08404 -673.11302 -1112.59148 0.00113 0.00000 0.00000 0.00000 - C 6.78560 0.03386 -0.01352 0.00568 -0.02816 0.00667 849.95685 -565.02363 -785.95233 -0.00125 0.00000 0.00000 0.00000 - C 4.64411 1.25159 0.07059 0.02829 -0.04069 -0.01200 17.94832 262.49405 200.70495 -0.00337 0.00000 0.00000 0.00000 - C 6.09851 1.24946 0.09701 -0.02831 0.00861 -0.00587 -639.54411 -349.75176 164.21900 -0.00592 0.00000 0.00000 0.00000 - C 4.59928 0.05100 10.27561 -0.02406 -0.02188 -0.01940 422.71437 -510.02435 110.64563 0.00055 0.00000 0.00000 0.00000 - C 7.39948 0.01272 9.74071 -0.00624 -0.00630 0.02960 -230.86202 -187.25815 241.40042 -0.01218 0.00000 0.00000 0.00000 - C 5.30467 1.26480 10.19805 -0.00985 0.01521 -0.02587 1713.50403 -516.45391 -425.30089 -0.00081 0.00000 0.00000 0.00000 - C 6.68502 1.24078 9.84722 0.00601 0.00376 0.02150 -91.82234 -864.59540 356.12070 0.00057 0.00000 0.00000 0.00000 - C 3.95153 2.43181 -0.07723 -0.00810 0.03638 0.00375 -1711.59194 327.31919 -190.87939 -0.00215 0.00000 0.00000 0.00000 - C 6.78959 2.49616 0.09185 0.03197 -0.04302 -0.02405 -464.84137 -362.23057 -248.13062 0.00117 0.00000 0.00000 0.00000 - C 4.68142 3.72446 -0.04124 0.00291 -0.07582 0.00093 531.99125 457.07241 46.35529 0.00486 0.00000 0.00000 0.00000 - C 6.10185 3.67084 -0.02002 -0.01962 0.05959 0.01287 -505.96917 -731.54533 448.95353 0.00634 0.00000 0.00000 0.00000 - C 4.57592 2.51517 10.21217 -0.01414 -0.03108 0.01342 -1058.23582 1128.33318 333.42568 -0.00394 0.00000 0.00000 0.00000 - C 7.39568 2.48150 9.88662 0.01443 -0.02074 -0.01732 -511.48343 -257.30570 645.33248 0.00858 0.00000 0.00000 0.00000 - C 5.26305 3.73155 10.08363 0.02200 -0.00285 0.00481 -660.45434 990.04693 -1098.89893 0.00627 0.00000 0.00000 0.00000 - C 6.68971 3.67622 9.86632 -0.01106 0.04114 0.00481 -567.14381 21.34366 709.93801 0.00148 0.00000 0.00000 0.00000 -32 -time= 63.000 (fs) Energy= -186.53225 (Hartree) Temperature= 589.834 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.34184 0.00310 -0.05456 0.04714 -0.02564 -0.00542 -1578.02726 -115.46845 760.86687 0.00033 0.00000 0.00000 0.00000 - C 2.52500 -0.08494 -0.11588 0.02751 0.03220 -0.00605 -315.51236 227.35806 573.75943 0.00106 0.00000 0.00000 0.00000 - C 0.42830 1.18041 -0.16003 -0.03702 0.03244 0.01350 -26.43207 112.97544 216.41437 -0.00572 0.00000 0.00000 0.00000 - C 1.82299 1.16140 -0.14697 0.01227 -0.00346 -0.00335 -630.76197 723.79014 178.84165 0.00306 0.00000 0.00000 0.00000 - C 0.29670 0.04209 9.94063 -0.00481 -0.00464 -0.01762 37.58838 792.74423 -634.54528 0.00591 0.00000 0.00000 0.00000 - C 3.15849 -0.02058 10.22850 -0.00262 0.01733 0.01361 607.46810 -302.51050 -71.72093 -0.00554 0.00000 0.00000 0.00000 - C 1.01763 1.25734 10.01403 0.00679 0.00383 0.00057 1682.40302 -22.73018 1053.76900 -0.00247 0.00000 0.00000 0.00000 - C 2.44504 1.21726 10.20929 -0.01130 -0.00477 0.00167 309.12071 35.87610 58.54325 0.00751 0.00000 0.00000 0.00000 - C -0.28641 2.47593 -0.09735 -0.02449 -0.06273 0.01609 568.55709 92.87908 -427.65512 0.00051 0.00000 0.00000 0.00000 - C 2.52924 2.38966 -0.17936 -0.00103 0.01856 0.00162 610.96577 213.24513 1020.15856 0.00029 0.00000 0.00000 0.00000 - C 0.39623 3.63816 -0.06162 0.01833 0.06219 -0.02482 -845.36828 237.72111 -215.86996 0.00376 0.00000 0.00000 0.00000 - C 1.83782 3.64261 -0.22502 -0.02791 -0.02678 0.02240 517.33551 -11.88275 -1350.54359 -0.00218 0.00000 0.00000 0.00000 - C 0.32234 2.49578 9.88510 -0.01957 -0.00313 0.01599 663.84455 -109.95859 -443.39335 -0.00789 0.00000 0.00000 0.00000 - C 3.13174 2.43942 10.34640 0.00853 0.02684 -0.02601 -5.97166 142.41088 477.59214 -0.00371 0.00000 0.00000 0.00000 - C 0.99920 3.73884 10.01454 0.01072 -0.01932 0.00140 1411.29601 538.09945 363.77428 0.00788 0.00000 0.00000 0.00000 - C 2.41105 3.68118 10.21473 0.01623 0.00538 0.00025 255.88927 -542.72119 -932.45164 -0.00333 0.00000 0.00000 0.00000 - C 3.96996 -0.04558 -0.03490 -0.02474 0.05962 0.00145 -373.14272 -444.01436 -1102.50372 0.00189 0.00000 0.00000 0.00000 - C 6.79416 0.02717 -0.02095 -0.01910 -0.02271 0.01104 856.20144 -669.00724 -742.79321 0.00059 0.00000 0.00000 0.00000 - C 4.64544 1.25250 0.07207 0.01650 -0.03864 -0.01461 133.37489 90.67015 147.74853 -0.00693 0.00000 0.00000 0.00000 - C 6.09108 1.24638 0.09838 -0.01942 0.00638 -0.00783 -742.64204 -307.50371 137.07344 -0.00700 0.00000 0.00000 0.00000 - C 4.60243 0.04511 10.27590 -0.02385 -0.00716 -0.02057 315.76042 -589.41553 29.17069 0.00454 0.00000 0.00000 0.00000 - C 7.39697 0.01062 9.74429 -0.00061 -0.00811 0.02875 -251.79926 -209.29089 357.88753 -0.01185 0.00000 0.00000 0.00000 - C 5.32106 1.26036 10.19282 -0.03471 0.02171 -0.01973 1638.91280 -443.87113 -522.54948 -0.00590 0.00000 0.00000 0.00000 - C 6.68437 1.23246 9.85159 0.01291 0.01155 0.01893 -65.40956 -831.92992 437.16692 0.01034 0.00000 0.00000 0.00000 - C 3.93442 2.43650 -0.07895 0.01892 0.02847 0.00807 -1710.55998 469.68035 -171.55568 -0.00227 0.00000 0.00000 0.00000 - C 6.78634 2.49085 0.08843 0.03289 -0.04133 -0.02287 -324.69268 -531.08145 -341.45842 -0.00024 0.00000 0.00000 0.00000 - C 4.68675 3.72584 -0.04075 -0.01110 -0.07745 -0.00034 533.25005 137.58291 49.38446 0.00594 0.00000 0.00000 0.00000 - C 6.09609 3.66611 -0.01509 -0.00862 0.05884 0.01045 -576.15850 -473.02081 492.80030 0.00692 0.00000 0.00000 0.00000 - C 4.56497 2.52496 10.21599 0.00274 -0.04148 0.00984 -1094.96629 978.55755 381.86827 -0.01083 0.00000 0.00000 0.00000 - C 7.39126 2.47813 9.89224 0.02112 -0.01709 -0.01834 -442.22287 -337.07129 561.71572 0.00208 0.00000 0.00000 0.00000 - C 5.25748 3.74114 10.07305 0.02303 -0.01640 0.00873 -557.20672 958.59296 -1057.10671 0.01305 0.00000 0.00000 0.00000 - C 6.68370 3.67812 9.87347 -0.00466 0.03559 0.00192 -601.09380 189.29443 715.61170 0.00021 0.00000 0.00000 0.00000 -32 -time= 64.000 (fs) Energy= -186.52641 (Hartree) Temperature= 542.975 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.35543 0.00091 -0.04729 0.06865 -0.02162 -0.00911 -1359.31860 -218.76858 726.55752 0.00333 0.00000 0.00000 0.00000 - C 2.52302 -0.08138 -0.11048 0.02478 0.02991 -0.01020 -197.60340 355.74705 539.89527 0.00233 0.00000 0.00000 0.00000 - C 0.42653 1.18285 -0.15735 -0.03938 0.02926 0.01334 -177.82821 244.19642 268.46936 -0.00764 0.00000 0.00000 0.00000 - C 1.81729 1.16838 -0.14534 0.01705 -0.00941 -0.00144 -570.30263 697.94553 162.39349 0.00047 0.00000 0.00000 0.00000 - C 0.29687 0.04970 9.93366 0.00321 -0.01279 -0.01276 17.26518 760.93252 -696.46190 0.00096 0.00000 0.00000 0.00000 - C 3.16435 -0.02285 10.22836 -0.00649 0.01841 0.01278 586.92482 -226.57281 -14.58971 -0.00980 0.00000 0.00000 0.00000 - C 1.03446 1.25727 10.02442 -0.01074 0.00597 -0.00559 1683.19593 -6.66531 1039.31899 0.00236 0.00000 0.00000 0.00000 - C 2.44761 1.21742 10.20993 -0.00252 -0.00822 0.00440 257.80839 15.71995 64.62946 0.00812 0.00000 0.00000 0.00000 - C -0.28182 2.47427 -0.10090 -0.03189 -0.06075 0.01684 458.96038 -165.90331 -354.61200 0.00309 0.00000 0.00000 0.00000 - C 2.53521 2.39252 -0.16926 -0.01884 0.01844 -0.00370 596.90836 285.93367 1010.54735 0.00728 0.00000 0.00000 0.00000 - C 0.38866 3.64305 -0.06476 0.02615 0.05718 -0.02541 -756.62284 488.95502 -314.02766 0.00099 0.00000 0.00000 0.00000 - C 1.84177 3.64139 -0.23739 -0.03524 -0.01940 0.02756 394.53670 -121.51604 -1236.80083 -0.00690 0.00000 0.00000 0.00000 - C 0.32807 2.49457 9.88140 -0.01910 0.00105 0.02027 572.88950 -121.03820 -370.50546 -0.01298 0.00000 0.00000 0.00000 - C 3.13203 2.44192 10.35003 0.00767 0.02228 -0.02706 29.07819 250.17951 363.39628 -0.00137 0.00000 0.00000 0.00000 - C 1.01353 3.74335 10.01817 -0.00764 -0.02116 -0.00409 1432.53554 450.20240 363.80903 0.00870 0.00000 0.00000 0.00000 - C 2.41423 3.67606 10.20556 0.02129 0.01375 0.00424 318.31398 -511.93898 -916.25061 0.00100 0.00000 0.00000 0.00000 - C 3.96527 -0.04750 -0.04569 -0.01706 0.06104 0.00579 -468.61221 -192.38226 -1078.64579 0.00215 0.00000 0.00000 0.00000 - C 6.80180 0.01966 -0.02781 -0.04372 -0.01638 0.01510 764.09708 -751.40689 -685.39961 0.00269 0.00000 0.00000 0.00000 - C 4.64743 1.25181 0.07292 0.00360 -0.03453 -0.01706 198.90234 -69.26746 85.61209 -0.00996 0.00000 0.00000 0.00000 - C 6.08298 1.24362 0.09940 -0.00914 0.00330 -0.00985 -810.34466 -276.40168 102.89733 -0.00757 0.00000 0.00000 0.00000 - C 4.60456 0.03901 10.27534 -0.02300 0.00785 -0.02139 212.85038 -609.32823 -55.50833 0.00813 0.00000 0.00000 0.00000 - C 7.39446 0.00823 9.74899 0.00497 -0.00908 0.02760 -250.24901 -239.18063 470.18493 -0.01107 0.00000 0.00000 0.00000 - C 5.33576 1.25689 10.18687 -0.05791 0.02518 -0.01326 1470.18561 -347.70478 -594.91592 -0.01040 0.00000 0.00000 0.00000 - C 6.68425 1.22475 9.85667 0.01980 0.01876 0.01608 -11.41338 -771.20020 507.94749 0.01952 0.00000 0.00000 0.00000 - C 3.91837 2.44229 -0.08030 0.04681 0.01916 0.01222 -1605.47366 578.88053 -135.53142 -0.00186 0.00000 0.00000 0.00000 - C 6.78450 2.48393 0.08414 0.03103 -0.03638 -0.02139 -184.59608 -692.06852 -429.59253 -0.00186 0.00000 0.00000 0.00000 - C 4.69154 3.72402 -0.04028 -0.02637 -0.07296 -0.00154 479.15063 -182.29929 47.37372 0.00640 0.00000 0.00000 0.00000 - C 6.09006 3.66387 -0.00981 0.00375 0.05308 0.00811 -602.23656 -224.08205 527.90028 0.00705 0.00000 0.00000 0.00000 - C 4.55431 2.53289 10.22015 0.01893 -0.04797 0.00585 -1066.14506 792.66778 416.26080 -0.01665 0.00000 0.00000 0.00000 - C 7.38778 2.47411 9.89701 0.02598 -0.01186 -0.01894 -348.51865 -401.73249 477.63231 -0.00436 0.00000 0.00000 0.00000 - C 5.25294 3.74990 10.06301 0.02316 -0.02990 0.01247 -453.79471 875.89411 -1004.12368 0.01899 0.00000 0.00000 0.00000 - C 6.67759 3.68144 9.88060 0.00231 0.02782 -0.00081 -610.54335 332.20322 712.13976 -0.00114 0.00000 0.00000 0.00000 -32 -time= 65.000 (fs) Energy= -186.51861 (Hartree) Temperature= 484.633 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.36605 -0.00214 -0.04049 0.08601 -0.01673 -0.01230 -1061.19429 -305.05140 680.72447 0.00631 0.00000 0.00000 0.00000 - C 2.52209 -0.07664 -0.10557 0.02028 0.02602 -0.01431 -93.44289 474.52272 491.77028 0.00354 0.00000 0.00000 0.00000 - C 0.42315 1.18647 -0.15414 -0.03874 0.02460 0.01303 -337.62857 361.58181 320.28979 -0.00865 0.00000 0.00000 0.00000 - C 1.81235 1.17489 -0.14380 0.02037 -0.01382 0.00035 -493.55864 651.05468 154.67738 -0.00219 0.00000 0.00000 0.00000 - C 0.29717 0.05669 9.92626 0.01124 -0.02021 -0.00762 30.24504 699.42795 -740.62644 -0.00391 0.00000 0.00000 0.00000 - C 3.16989 -0.02433 10.22874 -0.01015 0.01886 0.01167 553.33642 -148.25562 38.23502 -0.01334 0.00000 0.00000 0.00000 - C 1.05066 1.25745 10.03447 -0.02851 0.00729 -0.01164 1619.29473 17.94507 1004.27480 0.00680 0.00000 0.00000 0.00000 - C 2.45006 1.21724 10.21076 0.00665 -0.01008 0.00702 244.40882 -18.24601 82.06840 0.00847 0.00000 0.00000 0.00000 - C -0.27859 2.47013 -0.10371 -0.03673 -0.05334 0.01726 322.47691 -413.65840 -281.11506 0.00514 0.00000 0.00000 0.00000 - C 2.54034 2.39610 -0.15942 -0.03642 0.01726 -0.00853 512.44813 358.37446 983.60810 0.01389 0.00000 0.00000 0.00000 - C 0.38226 3.65023 -0.06891 0.03111 0.04674 -0.02552 -640.25863 718.22378 -414.67683 -0.00219 0.00000 0.00000 0.00000 - C 1.84422 3.63939 -0.24848 -0.03996 -0.00975 0.03231 245.05635 -199.82650 -1108.88001 -0.01138 0.00000 0.00000 0.00000 - C 0.33295 2.49342 9.87857 -0.01753 0.00450 0.02412 487.66104 -115.31885 -282.73582 -0.01730 0.00000 0.00000 0.00000 - C 3.13264 2.44531 10.35251 0.00645 0.01637 -0.02767 60.26395 338.80963 248.02118 0.00065 0.00000 0.00000 0.00000 - C 1.02737 3.74693 10.02160 -0.02504 -0.02205 -0.00936 1384.31770 357.94561 342.87142 0.00920 0.00000 0.00000 0.00000 - C 2.41825 3.67156 10.19668 0.02538 0.02161 0.00784 402.05849 -449.42014 -887.95121 0.00504 0.00000 0.00000 0.00000 - C 3.95994 -0.04689 -0.05611 -0.00768 0.05770 0.00991 -533.25547 60.78426 -1042.07379 0.00196 0.00000 0.00000 0.00000 - C 6.80755 0.01156 -0.03396 -0.06513 -0.00974 0.01870 575.42516 -809.92143 -615.15633 0.00468 0.00000 0.00000 0.00000 - C 4.64954 1.24970 0.07307 -0.00926 -0.02916 -0.01915 211.36241 -210.39041 14.61631 -0.01216 0.00000 0.00000 0.00000 - C 6.07460 1.24102 0.10002 0.00170 -0.00022 -0.01184 -838.42667 -259.57451 61.31228 -0.00752 0.00000 0.00000 0.00000 - C 4.60572 0.03331 10.27392 -0.02155 0.02178 -0.02188 115.80171 -569.91425 -142.65712 0.01134 0.00000 0.00000 0.00000 - C 7.39220 0.00550 9.75477 0.01030 -0.00904 0.02614 -226.87979 -273.67765 578.22392 -0.00986 0.00000 0.00000 0.00000 - C 5.34791 1.25449 10.18045 -0.07785 0.02646 -0.00706 1214.86968 -240.13417 -642.31914 -0.01429 0.00000 0.00000 0.00000 - C 6.68495 1.21789 9.86235 0.02565 0.02504 0.01326 70.09653 -685.02397 568.22002 0.02751 0.00000 0.00000 0.00000 - C 3.90442 2.44880 -0.08114 0.07280 0.00944 0.01586 -1394.24368 650.82230 -83.57502 -0.00094 0.00000 0.00000 0.00000 - C 6.78395 2.47559 0.07901 0.02711 -0.02888 -0.01956 -54.90500 -833.49451 -512.35018 -0.00355 0.00000 0.00000 0.00000 - C 4.69519 3.71922 -0.03987 -0.04128 -0.06347 -0.00270 365.13950 -480.05530 40.59473 0.00621 0.00000 0.00000 0.00000 - C 6.08427 3.66383 -0.00426 0.01596 0.04332 0.00571 -579.76456 -3.28795 555.14846 0.00685 0.00000 0.00000 0.00000 - C 4.54455 2.53875 10.22451 0.03384 -0.05128 0.00167 -975.85039 586.18091 435.54796 -0.02123 0.00000 0.00000 0.00000 - C 7.38540 2.46965 9.90096 0.02922 -0.00555 -0.01906 -237.65840 -445.74687 394.31387 -0.01037 0.00000 0.00000 0.00000 - C 5.24941 3.75732 10.05360 0.02252 -0.04215 0.01593 -353.28772 742.69346 -940.97509 0.02378 0.00000 0.00000 0.00000 - C 6.67165 3.68586 9.88760 0.00940 0.01842 -0.00335 -593.90786 442.63129 700.57365 -0.00248 0.00000 0.00000 0.00000 -32 -time= 66.000 (fs) Energy= -186.51076 (Hartree) Temperature= 425.154 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.37304 -0.00586 -0.03423 0.09643 -0.01105 -0.01499 -699.54632 -371.88693 625.48059 0.00875 0.00000 0.00000 0.00000 - C 2.52200 -0.07085 -0.10127 0.01451 0.02112 -0.01820 -9.25141 578.47860 429.54247 0.00454 0.00000 0.00000 0.00000 - C 0.41820 1.19107 -0.15042 -0.03499 0.01840 0.01256 -494.96792 460.46034 371.86303 -0.00854 0.00000 0.00000 0.00000 - C 1.80829 1.18079 -0.14224 0.02205 -0.01661 0.00202 -406.26303 589.65267 155.16532 -0.00480 0.00000 0.00000 0.00000 - C 0.29794 0.06280 9.91859 0.01855 -0.02665 -0.00238 76.34408 611.36730 -766.87034 -0.00840 0.00000 0.00000 0.00000 - C 3.17497 -0.02503 10.22960 -0.01331 0.01880 0.01037 507.70901 -69.52945 86.17102 -0.01587 0.00000 0.00000 0.00000 - C 1.06556 1.25793 10.04396 -0.04523 0.00782 -0.01730 1490.72113 47.86418 949.55480 0.01059 0.00000 0.00000 0.00000 - C 2.45276 1.21664 10.21186 0.01507 -0.01029 0.00934 270.11851 -59.62831 110.52685 0.00854 0.00000 0.00000 0.00000 - C -0.27690 2.46383 -0.10579 -0.03938 -0.04118 0.01739 168.92089 -630.58096 -207.96733 0.00654 0.00000 0.00000 0.00000 - C 2.54393 2.40037 -0.15000 -0.05140 0.01511 -0.01270 358.87593 427.04854 941.80801 0.01951 0.00000 0.00000 0.00000 - C 0.37718 3.65929 -0.07408 0.03374 0.03183 -0.02508 -507.70651 905.91845 -516.90547 -0.00533 0.00000 0.00000 0.00000 - C 1.84500 3.63701 -0.25816 -0.04236 0.00126 0.03650 78.69187 -238.60283 -968.07903 -0.01524 0.00000 0.00000 0.00000 - C 0.33707 2.49246 9.87676 -0.01540 0.00714 0.02742 412.08770 -95.99477 -181.30760 -0.02067 0.00000 0.00000 0.00000 - C 3.13350 2.44935 10.35384 0.00519 0.00956 -0.02783 86.41162 403.95434 132.41293 0.00240 0.00000 0.00000 0.00000 - C 1.04009 3.74957 10.02462 -0.04009 -0.02211 -0.01410 1271.63825 264.64661 302.05547 0.00935 0.00000 0.00000 0.00000 - C 2.42329 3.66799 10.18819 0.02771 0.02855 0.01097 503.84434 -357.30732 -849.46967 0.00855 0.00000 0.00000 0.00000 - C 3.95432 -0.04391 -0.06605 0.00221 0.05055 0.01372 -561.25684 298.13795 -994.01042 0.00149 0.00000 0.00000 0.00000 - C 6.81059 0.00312 -0.03930 -0.08009 -0.00305 0.02173 303.11105 -844.50616 -533.78273 0.00618 0.00000 0.00000 0.00000 - C 4.65126 1.24641 0.07242 -0.02094 -0.02306 -0.02073 171.73762 -329.09843 -64.28221 -0.01332 0.00000 0.00000 0.00000 - C 6.06634 1.23844 0.10014 0.01226 -0.00395 -0.01366 -825.70046 -258.68380 12.22394 -0.00681 0.00000 0.00000 0.00000 - C 4.60598 0.02855 10.27160 -0.01947 0.03331 -0.02217 26.18136 -476.24648 -231.73805 0.01413 0.00000 0.00000 0.00000 - C 7.39037 0.00241 9.76159 0.01521 -0.00780 0.02448 -182.90731 -309.06049 682.08405 -0.00824 0.00000 0.00000 0.00000 - C 5.35677 1.25319 10.17378 -0.09285 0.02628 -0.00159 885.78010 -129.45054 -666.93701 -0.01756 0.00000 0.00000 0.00000 - C 6.68671 1.21212 9.86854 0.02926 0.03017 0.01080 175.26951 -577.16367 619.06036 0.03380 0.00000 0.00000 0.00000 - C 3.89358 2.45565 -0.08131 0.09388 -0.00012 0.01872 -1084.76812 685.25631 -17.54153 0.00026 0.00000 0.00000 0.00000 - C 6.78452 2.46613 0.07312 0.02180 -0.01973 -0.01740 57.13858 -946.79087 -589.34717 -0.00516 0.00000 0.00000 0.00000 - C 4.69712 3.71183 -0.03958 -0.05386 -0.05038 -0.00378 192.51442 -738.29433 29.30487 0.00544 0.00000 0.00000 0.00000 - C 6.07917 3.66559 0.00149 0.02629 0.03082 0.00325 -510.06508 175.24569 574.98925 0.00649 0.00000 0.00000 0.00000 - C 4.53625 2.54246 10.22891 0.04684 -0.05217 -0.00250 -829.76532 370.89371 439.54157 -0.02449 0.00000 0.00000 0.00000 - C 7.38424 2.46500 9.90409 0.03113 0.00119 -0.01873 -115.65716 -465.55651 313.19051 -0.01557 0.00000 0.00000 0.00000 - C 5.24683 3.76296 10.04492 0.02119 -0.05193 0.01916 -258.10204 563.93085 -868.81339 0.02716 0.00000 0.00000 0.00000 - C 6.66614 3.69102 9.89442 0.01620 0.00809 -0.00562 -551.13844 515.52632 682.07692 -0.00369 0.00000 0.00000 0.00000 -32 -time= 67.000 (fs) Energy= -186.50500 (Hartree) Temperature= 377.619 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.37604 -0.01003 -0.02860 0.09780 -0.00462 -0.01725 -300.18785 -417.00292 562.72524 0.01015 0.00000 0.00000 0.00000 - C 2.52250 -0.06420 -0.09773 0.00805 0.01570 -0.02176 50.68641 664.95163 353.79290 0.00526 0.00000 0.00000 0.00000 - C 0.41181 1.19643 -0.14619 -0.02828 0.01059 0.01192 -638.86773 535.84450 423.28101 -0.00724 0.00000 0.00000 0.00000 - C 1.80515 1.18599 -0.14061 0.02206 -0.01777 0.00343 -314.60149 520.20469 163.31876 -0.00718 0.00000 0.00000 0.00000 - C 0.29946 0.06781 9.91083 0.02450 -0.03192 0.00274 152.85601 500.43333 -775.61895 -0.01230 0.00000 0.00000 0.00000 - C 3.17949 -0.02494 10.23089 -0.01575 0.01824 0.00888 451.99875 8.23924 128.94101 -0.01710 0.00000 0.00000 0.00000 - C 1.07858 1.25873 10.05273 -0.05950 0.00761 -0.02228 1301.77390 80.11461 876.82210 0.01346 0.00000 0.00000 0.00000 - C 2.45608 1.21562 10.21335 0.02158 -0.00886 0.01114 331.99296 -102.03789 149.01332 0.00831 0.00000 0.00000 0.00000 - C -0.27684 2.45583 -0.10715 -0.04043 -0.02555 0.01712 5.95650 -799.86424 -135.80443 0.00731 0.00000 0.00000 0.00000 - C 2.54539 2.40526 -0.14112 -0.06129 0.01232 -0.01605 145.97329 488.91253 888.07685 0.02358 0.00000 0.00000 0.00000 - C 0.37350 3.66965 -0.08028 0.03460 0.01393 -0.02408 -367.63576 1036.16340 -619.75606 -0.00789 0.00000 0.00000 0.00000 - C 1.84404 3.63468 -0.26632 -0.04269 0.01256 0.04005 -96.45218 -233.06112 -815.88638 -0.01811 0.00000 0.00000 0.00000 - C 0.34055 2.49179 9.87608 -0.01295 0.00897 0.03003 347.85241 -66.34039 -67.71034 -0.02293 0.00000 0.00000 0.00000 - C 3.13458 2.45378 10.35401 0.00432 0.00234 -0.02755 107.72576 442.92142 17.30772 0.00391 0.00000 0.00000 0.00000 - C 1.05113 3.75130 10.02706 -0.05162 -0.02151 -0.01813 1104.23075 172.95184 243.40736 0.00913 0.00000 0.00000 0.00000 - C 2.42947 3.66560 10.18016 0.02758 0.03425 0.01352 617.61535 -238.85066 -802.93417 0.01128 0.00000 0.00000 0.00000 - C 3.94881 -0.03885 -0.07541 0.01132 0.04069 0.01709 -551.37789 506.58137 -935.91024 0.00091 0.00000 0.00000 0.00000 - C 6.81030 -0.00544 -0.04373 -0.08614 0.00361 0.02429 -28.22255 -855.92443 -443.20505 0.00689 0.00000 0.00000 0.00000 - C 4.65211 1.24217 0.07093 -0.03025 -0.01650 -0.02170 84.97682 -423.90807 -149.80504 -0.01342 0.00000 0.00000 0.00000 - C 6.05860 1.23569 0.09970 0.02167 -0.00760 -0.01528 -773.93464 -274.64106 -44.19695 -0.00554 0.00000 0.00000 0.00000 - C 4.60544 0.02517 10.26837 -0.01666 0.04135 -0.02236 -54.29791 -337.94108 -322.99058 0.01646 0.00000 0.00000 0.00000 - C 7.38917 -0.00100 9.76941 0.01947 -0.00536 0.02264 -119.83896 -340.85624 782.31990 -0.00624 0.00000 0.00000 0.00000 - C 5.36178 1.25298 10.16706 -0.10153 0.02515 0.00278 500.92718 -20.67358 -672.52480 -0.02024 0.00000 0.00000 0.00000 - C 6.68967 1.20761 9.87517 0.02970 0.03390 0.00897 295.90583 -451.70396 662.87721 0.03802 0.00000 0.00000 0.00000 - C 3.88662 2.46249 -0.08072 0.10692 -0.00927 0.02051 -695.39025 683.80128 59.86961 0.00149 0.00000 0.00000 0.00000 - C 6.78599 2.45586 0.06652 0.01574 -0.00986 -0.01482 147.10969 -1026.97376 -660.37305 -0.00656 0.00000 0.00000 0.00000 - C 4.69682 3.70238 -0.03944 -0.06202 -0.03496 -0.00463 -30.29006 -945.41896 13.68166 0.00426 0.00000 0.00000 0.00000 - C 6.07516 3.66861 0.00737 0.03312 0.01674 0.00068 -400.77655 302.34740 587.65669 0.00610 0.00000 0.00000 0.00000 - C 4.52990 2.54401 10.23319 0.05741 -0.05130 -0.00647 -635.12346 154.85454 428.65939 -0.02637 0.00000 0.00000 0.00000 - C 7.38437 2.46040 9.90644 0.03186 0.00788 -0.01795 13.09149 -459.97545 235.41882 -0.01966 0.00000 0.00000 0.00000 - C 5.24512 3.76645 10.03703 0.01927 -0.05823 0.02219 -170.19892 348.61861 -788.39853 0.02893 0.00000 0.00000 0.00000 - C 6.66131 3.69650 9.90100 0.02231 -0.00251 -0.00761 -483.47690 548.23341 657.94504 -0.00467 0.00000 0.00000 0.00000 -32 -time= 68.000 (fs) Energy= -186.50292 (Hartree) Temperature= 354.190 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.37501 -0.01441 -0.02367 0.08961 0.00244 -0.01920 103.71892 -438.05104 493.77633 0.01020 0.00000 0.00000 0.00000 - C 2.52335 -0.05687 -0.09508 0.00144 0.01024 -0.02479 84.25402 733.00982 265.22632 0.00563 0.00000 0.00000 0.00000 - C 0.40422 1.20225 -0.14145 -0.01906 0.00138 0.01115 -758.96934 582.16393 474.57769 -0.00489 0.00000 0.00000 0.00000 - C 1.80290 1.19048 -0.13883 0.02046 -0.01733 0.00464 -224.62000 448.93115 178.27967 -0.00911 0.00000 0.00000 0.00000 - C 0.30201 0.07151 9.90315 0.02863 -0.03587 0.00755 255.04075 370.42668 -767.79635 -0.01541 0.00000 0.00000 0.00000 - C 3.18337 -0.02411 10.23255 -0.01723 0.01732 0.00728 388.76597 83.87227 166.30006 -0.01685 0.00000 0.00000 0.00000 - C 1.08919 1.25985 10.06062 -0.07003 0.00671 -0.02636 1061.11171 112.02191 788.46853 0.01520 0.00000 0.00000 0.00000 - C 2.46031 1.21423 10.21531 0.02504 -0.00592 0.01233 422.88111 -139.22974 195.85089 0.00780 0.00000 0.00000 0.00000 - C -0.27846 2.44673 -0.10780 -0.04034 -0.00795 0.01637 -161.59839 -909.36625 -65.50188 0.00759 0.00000 0.00000 0.00000 - C 2.54431 2.41068 -0.13287 -0.06422 0.00919 -0.01858 -107.35906 542.19095 825.57813 0.02563 0.00000 0.00000 0.00000 - C 0.37124 3.68064 -0.08750 0.03429 -0.00526 -0.02253 -225.94048 1098.59109 -722.37770 -0.00944 0.00000 0.00000 0.00000 - C 1.84130 3.63286 -0.27285 -0.04111 0.02323 0.04282 -273.80044 -182.06110 -653.63212 -0.01976 0.00000 0.00000 0.00000 - C 0.34351 2.49150 9.87664 -0.01048 0.00997 0.03186 295.72826 -29.46170 56.43170 -0.02398 0.00000 0.00000 0.00000 - C 3.13584 2.45832 10.35304 0.00419 -0.00478 -0.02691 126.10771 454.64169 -96.78633 0.00521 0.00000 0.00000 0.00000 - C 1.06008 3.75215 10.02875 -0.05878 -0.02036 -0.02126 895.29210 84.60932 169.36090 0.00858 0.00000 0.00000 0.00000 - C 2.43681 3.66462 10.17265 0.02458 0.03829 0.01546 734.69761 -97.98929 -750.57177 0.01304 0.00000 0.00000 0.00000 - C 3.94374 -0.03207 -0.08410 0.01855 0.02900 0.01987 -507.00143 677.49282 -869.34667 0.00031 0.00000 0.00000 0.00000 - C 6.80645 -0.01389 -0.04717 -0.08235 0.01022 0.02641 -385.32691 -844.87219 -344.57103 0.00678 0.00000 0.00000 0.00000 - C 4.65171 1.23723 0.06852 -0.03621 -0.00955 -0.02201 -40.00226 -494.21111 -240.41368 -0.01252 0.00000 0.00000 0.00000 - C 6.05172 1.23262 0.09862 0.02906 -0.01104 -0.01660 -687.68012 -307.40451 -107.70611 -0.00390 0.00000 0.00000 0.00000 - C 4.60420 0.02349 10.26420 -0.01306 0.04519 -0.02253 -123.59952 -168.11960 -417.12369 0.01827 0.00000 0.00000 0.00000 - C 7.38877 -0.00465 9.77821 0.02297 -0.00171 0.02066 -39.72812 -364.62313 879.67743 -0.00394 0.00000 0.00000 0.00000 - C 5.36260 1.25382 10.16042 -0.10309 0.02338 0.00588 82.45679 83.43856 -664.05421 -0.02229 0.00000 0.00000 0.00000 - C 6.69387 1.20447 9.88220 0.02643 0.03612 0.00783 420.30164 -313.27450 703.03226 0.03996 0.00000 0.00000 0.00000 - C 3.88407 2.46897 -0.07926 0.10959 -0.01820 0.02122 -255.50777 648.48874 145.12381 0.00253 0.00000 0.00000 0.00000 - C 6.78812 2.44513 0.05927 0.00932 0.00001 -0.01194 212.99184 -1072.49117 -724.78153 -0.00766 0.00000 0.00000 0.00000 - C 4.69394 3.69143 -0.03950 -0.06422 -0.01822 -0.00510 -287.47853 -1094.59010 -5.43950 0.00288 0.00000 0.00000 0.00000 - C 6.07250 3.67234 0.01330 0.03529 0.00189 -0.00201 -265.36229 373.09433 593.14225 0.00574 0.00000 0.00000 0.00000 - C 4.52590 2.54344 10.23723 0.06493 -0.04916 -0.01008 -400.14993 -57.02093 403.77933 -0.02684 0.00000 0.00000 0.00000 - C 7.38582 2.45610 9.90806 0.03161 0.01402 -0.01674 145.16948 -429.42224 162.11675 -0.02244 0.00000 0.00000 0.00000 - C 5.24421 3.76754 10.03003 0.01683 -0.06042 0.02509 -91.13411 108.88802 -700.02678 0.02899 0.00000 0.00000 0.00000 - C 6.65738 3.70191 9.90730 0.02745 -0.01280 -0.00930 -393.25921 540.32733 629.40731 -0.00531 0.00000 0.00000 0.00000 -32 -time= 69.000 (fs) Energy= -186.50493 (Hartree) Temperature= 361.768 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.37023 -0.01873 -0.01947 0.07309 0.00980 -0.02079 477.28775 -432.59859 419.20513 0.00892 0.00000 0.00000 0.00000 - C 2.52426 -0.04904 -0.09343 -0.00474 0.00498 -0.02719 91.12659 783.41390 164.97659 0.00560 0.00000 0.00000 0.00000 - C 0.39576 1.20819 -0.13619 -0.00796 -0.00890 0.01016 -846.33468 594.12823 525.93217 -0.00176 0.00000 0.00000 0.00000 - C 1.80148 1.19429 -0.13683 0.01738 -0.01542 0.00558 -142.00306 381.70803 199.42373 -0.01041 0.00000 0.00000 0.00000 - C 0.30578 0.07377 9.89571 0.03057 -0.03847 0.01202 376.77393 225.27409 -744.68512 -0.01761 0.00000 0.00000 0.00000 - C 3.18659 -0.02254 10.23453 -0.01765 0.01606 0.00558 321.29681 156.73549 198.26394 -0.01502 0.00000 0.00000 0.00000 - C 1.09701 1.26126 10.06749 -0.07581 0.00516 -0.02939 781.36466 141.08920 687.28017 0.01566 0.00000 0.00000 0.00000 - C 2.46562 1.21258 10.21780 0.02453 -0.00161 0.01276 531.47701 -165.34579 249.11986 0.00702 0.00000 0.00000 0.00000 - C -0.28177 2.43721 -0.10778 -0.03923 0.01005 0.01515 -331.01851 -952.13993 1.77016 0.00750 0.00000 0.00000 0.00000 - C 2.54056 2.41654 -0.12530 -0.05969 0.00601 -0.02030 -375.45883 586.18714 757.13977 0.02543 0.00000 0.00000 0.00000 - C 0.37039 3.69152 -0.09574 0.03299 -0.02414 -0.02042 -85.85152 1088.48396 -823.84476 -0.00977 0.00000 0.00000 0.00000 - C 1.83682 3.63198 -0.27768 -0.03767 0.03243 0.04467 -447.61595 -87.45453 -482.71761 -0.02005 0.00000 0.00000 0.00000 - C 0.34606 2.49162 9.87854 -0.00814 0.01015 0.03282 255.33520 11.67308 189.39581 -0.02381 0.00000 0.00000 0.00000 - C 3.13729 2.46272 10.35094 0.00503 -0.01123 -0.02595 144.87786 439.65495 -209.73280 0.00631 0.00000 0.00000 0.00000 - C 1.06669 3.75216 10.02958 -0.06114 -0.01877 -0.02338 660.55387 0.87304 82.74596 0.00776 0.00000 0.00000 0.00000 - C 2.44526 3.66522 10.16571 0.01865 0.04037 0.01682 844.74405 60.12714 -694.41385 0.01368 0.00000 0.00000 0.00000 - C 3.93939 -0.02402 -0.09206 0.02311 0.01608 0.02199 -435.35981 805.28099 -796.10975 -0.00028 0.00000 0.00000 0.00000 - C 6.79913 -0.02201 -0.04956 -0.06955 0.01677 0.02808 -731.78338 -811.45016 -238.53717 0.00604 0.00000 0.00000 0.00000 - C 4.64980 1.23184 0.06518 -0.03801 -0.00229 -0.02158 -190.95155 -539.22038 -334.54560 -0.01076 0.00000 0.00000 0.00000 - C 6.04598 1.22905 0.09684 0.03376 -0.01400 -0.01764 -574.24802 -356.58400 -177.90619 -0.00227 0.00000 0.00000 0.00000 - C 4.60241 0.02367 10.25905 -0.00876 0.04453 -0.02273 -179.23755 17.92194 -515.32186 0.01949 0.00000 0.00000 0.00000 - C 7.38932 -0.00841 9.78796 0.02553 0.00299 0.01854 55.31299 -375.63009 974.93229 -0.00150 0.00000 0.00000 0.00000 - C 5.35915 1.25563 10.15395 -0.09737 0.02107 0.00771 -345.17656 181.52184 -646.79985 -0.02366 0.00000 0.00000 0.00000 - C 6.69921 1.20281 9.88963 0.01970 0.03680 0.00726 534.66260 -166.51388 743.04430 0.03961 0.00000 0.00000 0.00000 - C 3.88604 2.47477 -0.07692 0.10106 -0.02717 0.02086 197.28864 579.77518 234.82314 0.00334 0.00000 0.00000 0.00000 - C 6.79066 2.43429 0.05144 0.00279 0.00936 -0.00879 254.00176 -1083.93083 -782.24157 -0.00842 0.00000 0.00000 0.00000 - C 4.68837 3.67961 -0.03976 -0.05962 -0.00058 -0.00508 -557.49439 -1182.04061 -26.74658 0.00158 0.00000 0.00000 0.00000 - C 6.07129 3.67619 0.01921 0.03235 -0.01296 -0.00477 -121.53046 384.95296 591.07041 0.00532 0.00000 0.00000 0.00000 - C 4.52455 2.54082 10.24089 0.06889 -0.04598 -0.01323 -134.57622 -261.96721 366.14582 -0.02594 0.00000 0.00000 0.00000 - C 7.38861 2.45235 9.90901 0.03034 0.01933 -0.01514 278.10090 -375.73507 94.19404 -0.02380 0.00000 0.00000 0.00000 - C 5.24399 3.76613 10.02400 0.01417 -0.05828 0.02779 -22.16988 -141.10941 -603.30465 0.02735 0.00000 0.00000 0.00000 - C 6.65454 3.70683 9.91327 0.03146 -0.02217 -0.01067 -283.39426 492.91932 597.44406 -0.00553 0.00000 0.00000 0.00000 -32 -time= 70.000 (fs) Energy= -186.51011 (Hartree) Temperature= 399.334 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.36233 -0.02272 -0.01608 0.05081 0.01707 -0.02202 790.04414 -399.01810 339.47855 0.00657 0.00000 0.00000 0.00000 - C 2.52499 -0.04087 -0.09289 -0.01002 0.00014 -0.02882 72.87628 817.37702 54.30168 0.00514 0.00000 0.00000 0.00000 - C 0.38682 1.21387 -0.13042 0.00415 -0.01940 0.00907 -893.80246 567.03751 577.07295 0.00174 0.00000 0.00000 0.00000 - C 1.80076 1.19753 -0.13457 0.01313 -0.01221 0.00627 -71.93108 323.85502 225.96963 -0.01096 0.00000 0.00000 0.00000 - C 0.31089 0.07445 9.88863 0.03016 -0.03959 0.01608 510.57142 68.68043 -707.20933 -0.01882 0.00000 0.00000 0.00000 - C 3.18912 -0.02028 10.23678 -0.01690 0.01453 0.00386 253.12533 226.32158 224.78731 -0.01162 0.00000 0.00000 0.00000 - C 1.10179 1.26291 10.07325 -0.07629 0.00307 -0.03128 478.43513 164.96631 576.20315 0.01479 0.00000 0.00000 0.00000 - C 2.47205 1.21083 10.22086 0.01973 0.00396 0.01236 642.69876 -174.84164 306.43916 0.00599 0.00000 0.00000 0.00000 - C -0.28677 2.42795 -0.10714 -0.03695 0.02699 0.01341 -500.16921 -926.28076 64.86980 0.00719 0.00000 0.00000 0.00000 - C 2.53425 2.42276 -0.11844 -0.04866 0.00293 -0.02130 -630.65108 621.10673 685.16881 0.02300 0.00000 0.00000 0.00000 - C 0.37089 3.70158 -0.10497 0.03058 -0.04130 -0.01777 50.26112 1006.19713 -922.97082 -0.00889 0.00000 0.00000 0.00000 - C 1.83070 3.63244 -0.28073 -0.03229 0.03944 0.04555 -612.24303 46.27219 -304.70797 -0.01906 0.00000 0.00000 0.00000 - C 0.34832 2.49216 9.88183 -0.00612 0.00953 0.03286 225.68192 54.19828 329.30765 -0.02246 0.00000 0.00000 0.00000 - C 3.13897 2.46672 10.34773 0.00691 -0.01653 -0.02471 168.28536 400.23884 -321.54058 0.00714 0.00000 0.00000 0.00000 - C 1.07086 3.75138 10.02944 -0.05866 -0.01681 -0.02447 416.77105 -77.37489 -13.43664 0.00678 0.00000 0.00000 0.00000 - C 2.45463 3.66752 10.15935 0.01013 0.04010 0.01768 936.74574 229.47079 -636.08010 0.01315 0.00000 0.00000 0.00000 - C 3.93592 -0.01516 -0.09924 0.02446 0.00240 0.02331 -346.35835 885.90671 -717.95468 -0.00089 0.00000 0.00000 0.00000 - C 6.78879 -0.02956 -0.05081 -0.05000 0.02317 0.02924 -1034.09147 -755.17896 -125.59430 0.00504 0.00000 0.00000 0.00000 - C 4.64627 1.22626 0.06087 -0.03521 0.00518 -0.02045 -352.66063 -557.85180 -430.27584 -0.00840 0.00000 0.00000 0.00000 - C 6.04155 1.22484 0.09430 0.03538 -0.01622 -0.01832 -443.18319 -420.95254 -254.56169 -0.00100 0.00000 0.00000 0.00000 - C 4.60022 0.02571 10.25286 -0.00405 0.03958 -0.02281 -218.79316 203.88085 -618.88608 0.02000 0.00000 0.00000 0.00000 - C 7.39095 -0.01210 9.79865 0.02701 0.00848 0.01630 162.69027 -369.48391 1068.56250 0.00086 0.00000 0.00000 0.00000 - C 5.35158 1.25836 10.14769 -0.08496 0.01815 0.00848 -756.95430 272.44345 -625.65696 -0.02419 0.00000 0.00000 0.00000 - C 6.70547 1.20265 9.89749 0.01031 0.03589 0.00705 625.81168 -15.86555 785.75226 0.03714 0.00000 0.00000 0.00000 - C 3.89226 2.47953 -0.07366 0.08219 -0.03629 0.01949 621.96067 476.27992 325.64491 0.00406 0.00000 0.00000 0.00000 - C 6.79336 2.42366 0.04312 -0.00387 0.01784 -0.00545 269.88948 -1063.17806 -832.16191 -0.00884 0.00000 0.00000 0.00000 - C 4.68021 3.66757 -0.04025 -0.04832 0.01767 -0.00451 -815.46010 -1204.36758 -48.46332 0.00061 0.00000 0.00000 0.00000 - C 6.07140 3.67956 0.02502 0.02481 -0.02733 -0.00753 11.29109 337.40049 581.05671 0.00468 0.00000 0.00000 0.00000 - C 4.52606 2.53624 10.24406 0.06880 -0.04169 -0.01582 150.36527 -458.08042 317.06873 -0.02374 0.00000 0.00000 0.00000 - C 7.39270 2.44933 9.90933 0.02809 0.02354 -0.01319 409.29050 -301.48667 32.56938 -0.02378 0.00000 0.00000 0.00000 - C 5.24436 3.76226 10.01902 0.01165 -0.05213 0.03022 36.52208 -386.48128 -497.68965 0.02411 0.00000 0.00000 0.00000 - C 6.65297 3.71092 9.91890 0.03416 -0.03011 -0.01174 -157.01921 408.80891 562.93668 -0.00534 0.00000 0.00000 0.00000 -32 -time= 71.000 (fs) Energy= -186.51659 (Hartree) Temperature= 458.628 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.35213 -0.02609 -0.01353 0.02594 0.02353 -0.02283 1020.38240 -336.68856 254.94698 0.00356 0.00000 0.00000 0.00000 - C 2.52531 -0.03250 -0.09354 -0.01404 -0.00429 -0.02962 32.60591 836.46959 -65.10666 0.00428 0.00000 0.00000 0.00000 - C 0.37785 1.21885 -0.12414 0.01623 -0.02909 0.00786 -896.73955 498.76630 627.95952 0.00523 0.00000 0.00000 0.00000 - C 1.80057 1.20033 -0.13200 0.00798 -0.00792 0.00666 -18.69167 280.13305 257.18377 -0.01071 0.00000 0.00000 0.00000 - C 0.31737 0.07350 9.88207 0.02734 -0.03916 0.01964 648.23844 -95.32128 -656.12715 -0.01903 0.00000 0.00000 0.00000 - C 3.19100 -0.01735 10.23924 -0.01500 0.01282 0.00215 188.17969 292.21311 245.88734 -0.00686 0.00000 0.00000 0.00000 - C 1.10349 1.26473 10.07783 -0.07156 0.00055 -0.03206 170.26237 181.54541 458.32402 0.01265 0.00000 0.00000 0.00000 - C 2.47945 1.20921 10.22451 0.01086 0.01044 0.01119 739.73287 -162.25174 364.94468 0.00476 0.00000 0.00000 0.00000 - C -0.29343 2.41961 -0.10591 -0.03305 0.04153 0.01120 -666.01912 -834.45037 122.28912 0.00669 0.00000 0.00000 0.00000 - C 2.52577 2.42923 -0.11233 -0.03331 0.00007 -0.02174 -848.45738 647.44821 611.49281 0.01860 0.00000 0.00000 0.00000 - C 0.37268 3.71015 -0.11515 0.02660 -0.05554 -0.01462 179.25979 856.32560 -1018.34119 -0.00704 0.00000 0.00000 0.00000 - C 1.82309 3.63457 -0.28194 -0.02487 0.04381 0.04540 -761.17151 212.21522 -121.27307 -0.01698 0.00000 0.00000 0.00000 - C 0.35037 2.49311 9.88657 -0.00452 0.00814 0.03196 205.19543 95.28204 474.05658 -0.02006 0.00000 0.00000 0.00000 - C 3.14098 2.47012 10.34341 0.00970 -0.02018 -0.02327 200.97949 340.19794 -432.28590 0.00758 0.00000 0.00000 0.00000 - C 1.07267 3.74989 10.02828 -0.05179 -0.01448 -0.02454 180.91386 -149.41329 -116.21378 0.00581 0.00000 0.00000 0.00000 - C 2.46463 3.67154 10.15358 -0.00026 0.03719 0.01813 1000.32781 402.34346 -576.70638 0.01145 0.00000 0.00000 0.00000 - C 3.93340 -0.00600 -0.10561 0.02249 -0.01163 0.02390 -251.95071 916.03818 -636.91608 -0.00156 0.00000 0.00000 0.00000 - C 6.77613 -0.03631 -0.05088 -0.02666 0.02896 0.02975 -1266.64697 -675.44651 -6.31377 0.00416 0.00000 0.00000 0.00000 - C 4.64120 1.22077 0.05562 -0.02787 0.01267 -0.01858 -507.89565 -548.83415 -525.66814 -0.00570 0.00000 0.00000 0.00000 - C 6.03850 1.21986 0.09093 0.03380 -0.01738 -0.01867 -305.30130 -498.32464 -337.06403 -0.00037 0.00000 0.00000 0.00000 - C 4.59782 0.02945 10.24557 0.00064 0.03089 -0.02270 -240.70628 373.99917 -728.44536 0.01972 0.00000 0.00000 0.00000 - C 7.39374 -0.01552 9.81025 0.02730 0.01433 0.01388 279.28815 -342.41003 1160.80591 0.00288 0.00000 0.00000 0.00000 - C 5.34029 1.26190 10.14165 -0.06684 0.01442 0.00847 -1129.37150 354.50094 -604.50332 -0.02370 0.00000 0.00000 0.00000 - C 6.71230 1.20399 9.90582 -0.00038 0.03339 0.00686 683.08395 133.81915 832.89718 0.03279 0.00000 0.00000 0.00000 - C 3.90206 2.48289 -0.06952 0.05528 -0.04554 0.01724 979.70333 335.30842 414.37037 0.00493 0.00000 0.00000 0.00000 - C 6.79596 2.41353 0.03438 -0.01068 0.02514 -0.00206 259.80031 -1012.71040 -873.94690 -0.00890 0.00000 0.00000 0.00000 - C 4.66985 3.65599 -0.04093 -0.03140 0.03623 -0.00347 -1036.00100 -1157.79867 -68.57001 0.00015 0.00000 0.00000 0.00000 - C 6.07256 3.68187 0.03065 0.01385 -0.04049 -0.01025 115.27247 230.78481 562.59474 0.00366 0.00000 0.00000 0.00000 - C 4.53047 2.52981 10.24664 0.06430 -0.03611 -0.01781 441.41672 -642.79921 257.95780 -0.02023 0.00000 0.00000 0.00000 - C 7.39806 2.44723 9.90911 0.02482 0.02653 -0.01093 536.02695 -209.89235 -21.97613 -0.02246 0.00000 0.00000 0.00000 - C 5.24522 3.75613 10.01519 0.00979 -0.04262 0.03223 86.04581 -613.22329 -382.73341 0.01946 0.00000 0.00000 0.00000 - C 6.65279 3.71384 9.92416 0.03562 -0.03615 -0.01253 -17.76308 292.17390 526.48048 -0.00476 0.00000 0.00000 0.00000 -32 -time= 72.000 (fs) Energy= -186.52232 (Hartree) Temperature= 527.603 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.34055 -0.02857 -0.01187 0.00137 0.02836 -0.02316 1157.65330 -247.48201 166.24077 0.00029 0.00000 0.00000 0.00000 - C 2.52506 -0.02408 -0.09545 -0.01664 -0.00822 -0.02959 -25.39594 841.87358 -191.23230 0.00307 0.00000 0.00000 0.00000 - C 0.36931 1.22276 -0.11735 0.02721 -0.03667 0.00655 -853.82440 390.76951 678.36991 0.00837 0.00000 0.00000 0.00000 - C 1.80072 1.20288 -0.12908 0.00229 -0.00292 0.00676 14.18643 254.74403 292.19766 -0.00968 0.00000 0.00000 0.00000 - C 0.32518 0.07088 9.87615 0.02211 -0.03703 0.02269 780.96406 -262.14973 -592.25526 -0.01826 0.00000 0.00000 0.00000 - C 3.19230 -0.01381 10.24186 -0.01205 0.01096 0.00046 130.51018 354.13146 261.65865 -0.00107 0.00000 0.00000 0.00000 - C 1.10224 1.26662 10.08120 -0.06222 -0.00238 -0.03169 -125.03596 188.91243 336.65059 0.00944 0.00000 0.00000 0.00000 - C 2.48751 1.20798 10.22873 -0.00118 0.01746 0.00932 805.93469 -123.02200 421.94845 0.00345 0.00000 0.00000 0.00000 - C -0.30166 2.41277 -0.10419 -0.02697 0.05249 0.00857 -823.24076 -683.69853 172.54234 0.00602 0.00000 0.00000 0.00000 - C 2.51565 2.43589 -0.10696 -0.01608 -0.00254 -0.02169 -1011.88976 665.86495 537.35407 0.01269 0.00000 0.00000 0.00000 - C 0.37564 3.71662 -0.12623 0.02040 -0.06584 -0.01089 295.74134 647.43046 -1108.23049 -0.00461 0.00000 0.00000 0.00000 - C 1.81422 3.63858 -0.28128 -0.01538 0.04519 0.04424 -886.79318 401.80017 65.56863 -0.01404 0.00000 0.00000 0.00000 - C 0.35229 2.49443 9.89278 -0.00346 0.00602 0.03015 191.93317 132.05913 621.21463 -0.01680 0.00000 0.00000 0.00000 - C 3.14345 2.47278 10.33799 0.01304 -0.02188 -0.02165 247.20925 265.11407 -542.06382 0.00744 0.00000 0.00000 0.00000 - C 1.07236 3.74775 10.02606 -0.04121 -0.01188 -0.02360 -31.16864 -214.30951 -222.45184 0.00501 0.00000 0.00000 0.00000 - C 2.47490 3.67724 10.14841 -0.01157 0.03151 0.01827 1027.16603 569.52862 -516.94951 0.00867 0.00000 0.00000 0.00000 - C 3.93176 0.00293 -0.11116 0.01747 -0.02560 0.02381 -164.74522 892.88788 -554.62756 -0.00234 0.00000 0.00000 0.00000 - C 6.76199 -0.04204 -0.04970 -0.00229 0.03346 0.02949 -1413.87601 -572.94135 118.12809 0.00370 0.00000 0.00000 0.00000 - C 4.63481 1.21566 0.04943 -0.01659 0.01975 -0.01611 -638.98063 -511.07172 -618.38106 -0.00287 0.00000 0.00000 0.00000 - C 6.03677 1.21401 0.08668 0.02937 -0.01717 -0.01863 -172.16479 -585.14690 -424.88127 -0.00047 0.00000 0.00000 0.00000 - C 4.59537 0.03459 10.23713 0.00478 0.01926 -0.02210 -244.79022 513.96507 -844.10954 0.01858 0.00000 0.00000 0.00000 - C 7.39776 -0.01844 9.82277 0.02624 0.02006 0.01132 401.52874 -291.92032 1251.35062 0.00432 0.00000 0.00000 0.00000 - C 5.32587 1.26615 10.13579 -0.04427 0.00945 0.00795 -1441.23076 424.85891 -586.00062 -0.02199 0.00000 0.00000 0.00000 - C 6.71931 1.20676 9.91466 -0.01090 0.02947 0.00644 700.54952 277.54822 884.87003 0.02688 0.00000 0.00000 0.00000 - C 3.91444 2.48443 -0.06453 0.02354 -0.05423 0.01437 1238.81165 153.76673 498.12271 0.00609 0.00000 0.00000 0.00000 - C 6.79818 2.40418 0.02531 -0.01763 0.03111 0.00132 222.27135 -935.66283 -907.13342 -0.00856 0.00000 0.00000 0.00000 - C 4.65788 3.64561 -0.04179 -0.01075 0.05437 -0.00206 -1196.65290 -1038.31140 -85.15676 0.00015 0.00000 0.00000 0.00000 - C 6.07432 3.68255 0.03600 0.00106 -0.05150 -0.01289 176.50061 67.49098 535.24536 0.00218 0.00000 0.00000 0.00000 - C 4.53770 2.52169 10.24855 0.05527 -0.02877 -0.01916 723.30160 -812.17897 190.40072 -0.01540 0.00000 0.00000 0.00000 - C 7.40461 2.44619 9.90843 0.02048 0.02822 -0.00839 655.05058 -104.54823 -68.54152 -0.02000 0.00000 0.00000 0.00000 - C 5.24651 3.74804 10.01261 0.00908 -0.03068 0.03356 129.46099 -809.07578 -258.42097 0.01361 0.00000 0.00000 0.00000 - C 6.65410 3.71533 9.92905 0.03586 -0.03988 -0.01303 131.01568 148.77308 488.57268 -0.00387 0.00000 0.00000 0.00000 -32 -time= 73.000 (fs) Energy= -186.52573 (Hartree) Temperature= 594.742 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.32854 -0.02993 -0.01112 -0.02078 0.03070 -0.02300 1201.15239 -136.39092 74.27623 -0.00290 0.00000 0.00000 0.00000 - C 2.52410 -0.01574 -0.09867 -0.01781 -0.01165 -0.02866 -96.18855 834.82418 -321.90128 0.00168 0.00000 0.00000 0.00000 - C 0.36164 1.22525 -0.11007 0.03602 -0.04090 0.00522 -767.42133 249.43544 727.98001 0.01094 0.00000 0.00000 0.00000 - C 1.80096 1.20539 -0.12578 -0.00352 0.00246 0.00659 24.21405 250.78045 330.04093 -0.00787 0.00000 0.00000 0.00000 - C 0.33417 0.06661 9.87099 0.01477 -0.03309 0.02523 899.34682 -426.29494 -516.33464 -0.01661 0.00000 0.00000 0.00000 - C 3.19314 -0.00969 10.24458 -0.00828 0.00908 -0.00125 84.07724 411.76566 272.03293 0.00532 0.00000 0.00000 0.00000 - C 1.09834 1.26847 10.08334 -0.04937 -0.00548 -0.03028 -390.62751 185.10007 214.40252 0.00544 0.00000 0.00000 0.00000 - C 2.49578 1.20744 10.23348 -0.01510 0.02453 0.00686 827.23417 -53.66965 474.80494 0.00219 0.00000 0.00000 0.00000 - C -0.31130 2.40791 -0.10205 -0.01822 0.05896 0.00569 -963.49710 -485.44898 214.10033 0.00513 0.00000 0.00000 0.00000 - C 2.50452 2.44266 -0.10232 0.00085 -0.00494 -0.02118 -1112.56836 676.93596 463.67515 0.00580 0.00000 0.00000 0.00000 - C 0.37955 3.72054 -0.13814 0.01142 -0.07142 -0.00661 391.06829 391.90116 -1190.28638 -0.00200 0.00000 0.00000 0.00000 - C 1.80442 3.64463 -0.27875 -0.00392 0.04353 0.04208 -980.43928 604.83185 253.53634 -0.01044 0.00000 0.00000 0.00000 - C 0.35412 2.49605 9.90047 -0.00292 0.00320 0.02740 183.60385 161.67039 768.11446 -0.01296 0.00000 0.00000 0.00000 - C 3.14655 2.47459 10.33148 0.01645 -0.02139 -0.01985 310.04204 181.85334 -650.84284 0.00654 0.00000 0.00000 0.00000 - C 1.07030 3.74503 10.02277 -0.02786 -0.00910 -0.02169 -205.41623 -271.23526 -328.96669 0.00453 0.00000 0.00000 0.00000 - C 2.48502 3.68444 10.14384 -0.02274 0.02313 0.01814 1012.05637 720.52652 -457.16341 0.00494 0.00000 0.00000 0.00000 - C 3.93079 0.01107 -0.11588 0.01005 -0.03883 0.02310 -96.75472 814.46508 -472.78722 -0.00321 0.00000 0.00000 0.00000 - C 6.74729 -0.04655 -0.04724 0.02090 0.03568 0.02843 -1469.71608 -451.06688 245.80558 0.00373 0.00000 0.00000 0.00000 - C 4.62751 1.21121 0.04237 -0.00252 0.02575 -0.01315 -729.61325 -444.76708 -706.34043 0.00002 0.00000 0.00000 0.00000 - C 6.03623 1.20724 0.08151 0.02267 -0.01534 -0.01818 -54.41156 -676.40904 -517.10590 -0.00117 0.00000 0.00000 0.00000 - C 4.59304 0.04070 10.22748 0.00794 0.00571 -0.02090 -232.74340 611.69437 -964.60736 0.01653 0.00000 0.00000 0.00000 - C 7.40301 -0.02062 9.83616 0.02384 0.02509 0.00866 524.87005 -217.16407 1339.71098 0.00497 0.00000 0.00000 0.00000 - C 5.30913 1.27094 10.13007 -0.01845 0.00281 0.00708 -1674.38153 478.43877 -571.80253 -0.01891 0.00000 0.00000 0.00000 - C 6.72608 1.21087 9.92407 -0.02002 0.02432 0.00558 677.59049 410.46964 940.72966 0.01974 0.00000 0.00000 0.00000 - C 3.92823 2.48373 -0.05879 -0.00951 -0.06106 0.01101 1378.13299 -69.06964 574.70671 0.00745 0.00000 0.00000 0.00000 - C 6.79973 2.39582 0.01600 -0.02469 0.03561 0.00457 155.39574 -835.46797 -931.28433 -0.00775 0.00000 0.00000 0.00000 - C 4.64508 3.63717 -0.04275 0.01119 0.07062 -0.00044 -1280.93980 -843.72934 -96.68435 0.00037 0.00000 0.00000 0.00000 - C 6.07619 3.68108 0.04099 -0.01182 -0.05914 -0.01540 186.65580 -146.68964 498.48787 0.00022 0.00000 0.00000 0.00000 - C 4.54749 2.51209 10.24971 0.04181 -0.01908 -0.01980 979.10650 -959.57087 116.04067 -0.00924 0.00000 0.00000 0.00000 - C 7.41223 2.44629 9.90737 0.01507 0.02851 -0.00562 762.44070 10.61719 -106.12655 -0.01655 0.00000 0.00000 0.00000 - C 5.24823 3.73840 10.01135 0.00981 -0.01726 0.03407 171.77907 -964.40743 -125.91255 0.00682 0.00000 0.00000 0.00000 - C 6.65696 3.71519 9.93355 0.03500 -0.04094 -0.01328 285.95214 -13.92839 449.70113 -0.00275 0.00000 0.00000 0.00000 -32 -time= 74.000 (fs) Energy= -186.52610 (Hartree) Temperature= 652.419 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.31696 -0.03005 -0.01132 -0.03924 0.02984 -0.02252 1157.72364 -12.16004 -19.91145 -0.00577 0.00000 0.00000 0.00000 - C 2.52235 -0.00757 -0.10321 -0.01766 -0.01449 -0.02689 -174.72943 816.39924 -454.42739 0.00027 0.00000 0.00000 0.00000 - C 0.35520 1.22612 -0.10231 0.04193 -0.04088 0.00378 -643.97499 86.38499 776.61042 0.01287 0.00000 0.00000 0.00000 - C 1.80106 1.20809 -0.12208 -0.00901 0.00773 0.00614 10.26687 270.31879 369.86608 -0.00536 0.00000 0.00000 0.00000 - C 0.34412 0.06080 9.86670 0.00564 -0.02730 0.02717 994.51816 -581.28119 -429.11979 -0.01421 0.00000 0.00000 0.00000 - C 3.19367 -0.00504 10.24735 -0.00413 0.00728 -0.00294 52.24906 465.10185 276.70957 0.01189 0.00000 0.00000 0.00000 - C 1.09221 1.27015 10.08429 -0.03416 -0.00865 -0.02792 -612.88142 168.79792 94.73656 0.00097 0.00000 0.00000 0.00000 - C 2.50372 1.20792 10.23869 -0.02945 0.03102 0.00396 793.99128 47.64430 521.05005 0.00111 0.00000 0.00000 0.00000 - C -0.32206 2.40536 -0.09959 -0.00674 0.06050 0.00267 -1075.60695 -255.03724 245.85692 0.00392 0.00000 0.00000 0.00000 - C 2.49302 2.44947 -0.09841 0.01609 -0.00712 -0.02023 -1149.87843 680.99042 391.45786 -0.00146 0.00000 0.00000 0.00000 - C 0.38408 3.72160 -0.15076 -0.00061 -0.07185 -0.00168 453.49127 105.57136 -1261.87153 0.00039 0.00000 0.00000 0.00000 - C 1.79409 3.65274 -0.27435 0.00922 0.03886 0.03902 -1032.98286 810.30801 439.94598 -0.00635 0.00000 0.00000 0.00000 - C 0.35590 2.49786 9.90958 -0.00290 -0.00024 0.02387 177.99773 181.06082 911.62020 -0.00879 0.00000 0.00000 0.00000 - C 3.15046 2.47558 10.32389 0.01934 -0.01877 -0.01788 390.64262 98.45119 -758.36000 0.00480 0.00000 0.00000 0.00000 - C 1.06700 3.74184 10.01844 -0.01269 -0.00633 -0.01894 -330.28584 -319.52608 -432.40629 0.00446 0.00000 0.00000 0.00000 - C 2.49456 3.69289 10.13986 -0.03282 0.01241 0.01780 953.43106 844.36506 -397.63740 0.00049 0.00000 0.00000 0.00000 - C 3.93021 0.01788 -0.11981 0.00123 -0.05050 0.02193 -58.03910 680.86309 -392.93055 -0.00406 0.00000 0.00000 0.00000 - C 6.73293 -0.04973 -0.04349 0.04128 0.03465 0.02663 -1435.70115 -317.40711 374.48365 0.00408 0.00000 0.00000 0.00000 - C 4.61984 1.20769 0.03449 0.01285 0.02985 -0.00994 -767.06044 -352.66704 -787.69754 0.00298 0.00000 0.00000 0.00000 - C 6.03662 1.19958 0.07538 0.01452 -0.01167 -0.01731 38.99489 -765.82732 -612.68104 -0.00215 0.00000 0.00000 0.00000 - C 4.59096 0.04729 10.21660 0.00993 -0.00881 -0.01896 -207.87231 658.19873 -1088.07930 0.01355 0.00000 0.00000 0.00000 - C 7.40945 -0.02181 9.85042 0.02009 0.02893 0.00593 644.48727 -119.52665 1425.29916 0.00472 0.00000 0.00000 0.00000 - C 5.29100 1.27601 10.12444 0.00954 -0.00608 0.00595 -1813.55032 507.82487 -563.05447 -0.01442 0.00000 0.00000 0.00000 - C 6.73227 1.21615 9.93406 -0.02688 0.01821 0.00415 618.13134 527.92168 998.70922 0.01173 0.00000 0.00000 0.00000 - C 3.94211 2.48045 -0.05237 -0.04050 -0.06396 0.00738 1388.65673 -328.70523 642.10655 0.00877 0.00000 0.00000 0.00000 - C 6.80031 2.38866 0.00654 -0.03156 0.03848 0.00764 57.13174 -716.23417 -946.28460 -0.00640 0.00000 0.00000 0.00000 - C 4.63227 3.63140 -0.04377 0.03168 0.08276 0.00120 -1280.87857 -577.35813 -102.13857 0.00048 0.00000 0.00000 0.00000 - C 6.07762 3.67707 0.04550 -0.02324 -0.06219 -0.01778 143.71228 -401.07519 451.88733 -0.00221 0.00000 0.00000 0.00000 - C 4.55940 2.50134 10.25007 0.02441 -0.00651 -0.01972 1191.04926 -1075.13177 36.88177 -0.00187 0.00000 0.00000 0.00000 - C 7.42077 2.44760 9.90603 0.00872 0.02737 -0.00265 853.83346 131.04835 -133.74096 -0.01233 0.00000 0.00000 0.00000 - C 5.25042 3.72767 10.01148 0.01207 -0.00340 0.03363 219.35688 -1072.47796 12.87885 -0.00062 0.00000 0.00000 0.00000 - C 6.66140 3.71332 9.93765 0.03321 -0.03913 -0.01326 443.77627 -186.83557 410.24069 -0.00148 0.00000 0.00000 0.00000 -32 -time= 75.000 (fs) Energy= -186.52349 (Hartree) Temperature= 698.017 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.30658 -0.02892 -0.01248 -0.05355 0.02550 -0.02186 1038.76589 113.21800 -115.73995 -0.00811 0.00000 0.00000 0.00000 - C 2.51979 0.00031 -0.10908 -0.01651 -0.01667 -0.02426 -256.26590 788.10004 -586.14433 -0.00098 0.00000 0.00000 0.00000 - C 0.35027 1.22529 -0.09407 0.04454 -0.03639 0.00216 -493.04019 -82.57585 823.73229 0.01413 0.00000 0.00000 0.00000 - C 1.80079 1.21123 -0.11798 -0.01386 0.01249 0.00540 -27.36138 313.78743 410.61268 -0.00227 0.00000 0.00000 0.00000 - C 0.35470 0.05360 9.86338 -0.00477 -0.01968 0.02855 1058.26112 -719.78022 -331.80503 -0.01124 0.00000 0.00000 0.00000 - C 3.19404 0.00010 10.25010 -0.00004 0.00567 -0.00464 36.91506 514.51121 275.42569 0.01820 0.00000 0.00000 0.00000 - C 1.08439 1.27155 10.08410 -0.01787 -0.01165 -0.02477 -781.60418 139.11893 -19.23853 -0.00361 0.00000 0.00000 0.00000 - C 2.51074 1.20972 10.24428 -0.04268 0.03625 0.00073 701.68880 180.38790 558.68352 0.00025 0.00000 0.00000 0.00000 - C -0.33353 2.40526 -0.09692 0.00701 0.05716 -0.00027 -1147.30652 -10.12162 266.96676 0.00231 0.00000 0.00000 0.00000 - C 2.48174 2.45625 -0.09519 0.02894 -0.00909 -0.01884 -1128.27197 678.35958 321.83403 -0.00854 0.00000 0.00000 0.00000 - C 0.38878 3.71966 -0.16395 -0.01536 -0.06720 0.00381 469.12920 -193.23341 -1319.71026 0.00224 0.00000 0.00000 0.00000 - C 1.78373 3.66280 -0.26813 0.02342 0.03151 0.03520 -1035.64774 1006.80962 622.18752 -0.00199 0.00000 0.00000 0.00000 - C 0.35763 2.49973 9.92007 -0.00332 -0.00407 0.01958 172.89154 187.32386 1048.90633 -0.00455 0.00000 0.00000 0.00000 - C 3.15534 2.47581 10.31525 0.02112 -0.01423 -0.01568 487.91930 23.22348 -864.29108 0.00231 0.00000 0.00000 0.00000 - C 1.06303 3.73825 10.01315 0.00331 -0.00377 -0.01548 -397.12700 -359.07652 -529.71083 0.00478 0.00000 0.00000 0.00000 - C 2.50309 3.70219 10.13648 -0.04106 0.00006 0.01717 853.32734 930.66183 -338.59685 -0.00439 0.00000 0.00000 0.00000 - C 3.92966 0.02284 -0.12298 -0.00765 -0.05953 0.02047 -55.19618 495.24009 -316.25976 -0.00477 0.00000 0.00000 0.00000 - C 6.71974 -0.05157 -0.03848 0.05807 0.02964 0.02419 -1319.34980 -184.04592 501.83043 0.00447 0.00000 0.00000 0.00000 - C 4.61240 1.20528 0.02588 0.02786 0.03103 -0.00671 -743.71946 -240.95410 -861.31313 0.00610 0.00000 0.00000 0.00000 - C 6.03764 1.19113 0.06828 0.00583 -0.00615 -0.01606 101.77216 -845.86372 -710.37479 -0.00301 0.00000 0.00000 0.00000 - C 4.58922 0.05376 10.20449 0.01077 -0.02328 -0.01622 -174.38457 647.50009 -1211.83981 0.00971 0.00000 0.00000 0.00000 - C 7.41700 -0.02183 9.86549 0.01514 0.03111 0.00318 755.11053 -2.33632 1507.60440 0.00351 0.00000 0.00000 0.00000 - C 5.27253 1.28104 10.11883 0.03852 -0.01760 0.00457 -1846.25214 502.61428 -560.63597 -0.00860 0.00000 0.00000 0.00000 - C 6.73756 1.22241 9.94462 -0.03100 0.01149 0.00222 529.58929 625.96846 1056.34045 0.00315 0.00000 0.00000 0.00000 - C 3.95485 2.47433 -0.04538 -0.06678 -0.06050 0.00360 1273.67720 -611.69761 699.01575 0.00971 0.00000 0.00000 0.00000 - C 6.79957 2.38283 -0.00298 -0.03781 0.03965 0.01044 -73.70112 -582.72604 -952.15642 -0.00450 0.00000 0.00000 0.00000 - C 4.62028 3.62888 -0.04479 0.04832 0.08820 0.00277 -1198.77512 -251.51916 -101.22221 0.00016 0.00000 0.00000 0.00000 - C 6.07814 3.67027 0.04945 -0.03229 -0.05962 -0.02006 51.43119 -679.49343 395.05420 -0.00495 0.00000 0.00000 0.00000 - C 4.57282 2.48988 10.24963 0.00404 0.00918 -0.01896 1341.86873 -1145.83720 -44.85368 0.00650 0.00000 0.00000 0.00000 - C 7.43002 2.45012 9.90453 0.00160 0.02472 0.00049 924.94075 251.73880 -150.32392 -0.00751 0.00000 0.00000 0.00000 - C 5.25321 3.71637 10.01303 0.01562 0.01012 0.03224 279.05687 -1129.93188 155.22176 -0.00834 0.00000 0.00000 0.00000 - C 6.66742 3.70973 9.94136 0.03061 -0.03432 -0.01293 601.65832 -359.37059 370.80069 -0.00017 0.00000 0.00000 0.00000 -32 -time= 76.000 (fs) Energy= -186.51851 (Hartree) Temperature= 733.125 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.29800 -0.02666 -0.01461 -0.06385 0.01788 -0.02105 857.50419 225.81481 -213.09666 -0.00982 0.00000 0.00000 0.00000 - C 2.51641 0.00783 -0.11622 -0.01459 -0.01808 -0.02086 -337.10211 751.78623 -713.98281 -0.00192 0.00000 0.00000 0.00000 - C 0.34701 1.22289 -0.08538 0.04385 -0.02778 0.00043 -326.27109 -239.85805 868.50355 0.01483 0.00000 0.00000 0.00000 - C 1.79992 1.21503 -0.11346 -0.01760 0.01626 0.00435 -87.10292 380.10920 451.18867 0.00119 0.00000 0.00000 0.00000 - C 0.36554 0.04526 9.86112 -0.01589 -0.01038 0.02943 1083.87986 -834.04537 -225.56479 -0.00789 0.00000 0.00000 0.00000 - C 3.19442 0.00571 10.25278 0.00331 0.00436 -0.00640 38.32830 560.73064 267.76227 0.02382 0.00000 0.00000 0.00000 - C 1.07548 1.27251 10.08285 -0.00156 -0.01428 -0.02096 -890.93249 95.91201 -124.71939 -0.00795 0.00000 0.00000 0.00000 - C 2.51625 1.21313 10.25014 -0.05359 0.03949 -0.00274 551.74952 341.31824 585.95257 -0.00044 0.00000 0.00000 0.00000 - C -0.34520 2.40757 -0.09414 0.02180 0.04959 -0.00301 -1167.38746 230.88340 277.38086 0.00031 0.00000 0.00000 0.00000 - C 2.47119 2.46294 -0.09263 0.03928 -0.01083 -0.01704 -1054.88273 669.32065 256.18197 -0.01497 0.00000 0.00000 0.00000 - C 0.39302 3.71481 -0.17756 -0.03161 -0.05798 0.00972 424.50596 -485.43805 -1360.72570 0.00340 0.00000 0.00000 0.00000 - C 1.77392 3.67464 -0.26015 0.03759 0.02197 0.03080 -981.54569 1183.45830 797.78322 0.00238 0.00000 0.00000 0.00000 - C 0.35930 2.50151 9.93184 -0.00396 -0.00817 0.01469 166.33245 178.25449 1176.98800 -0.00045 0.00000 0.00000 0.00000 - C 3.16132 2.47545 10.30557 0.02132 -0.00811 -0.01326 598.23584 -35.89784 -967.94461 -0.00073 0.00000 0.00000 0.00000 - C 1.05902 3.73434 10.00697 0.01912 -0.00165 -0.01142 -400.35082 -390.54334 -618.03803 0.00546 0.00000 0.00000 0.00000 - C 2.51026 3.71190 10.13367 -0.04688 -0.01286 0.01639 716.78608 971.16942 -280.72121 -0.00938 0.00000 0.00000 0.00000 - C 3.92876 0.02549 -0.12541 -0.01548 -0.06484 0.01886 -89.91438 265.21854 -243.48717 -0.00527 0.00000 0.00000 0.00000 - C 6.70843 -0.05224 -0.03222 0.07087 0.02053 0.02123 -1131.18387 -66.79885 625.70618 0.00456 0.00000 0.00000 0.00000 - C 4.60582 1.20407 0.01661 0.04090 0.02841 -0.00369 -658.23208 -120.31772 -926.93099 0.00936 0.00000 0.00000 0.00000 - C 6.03895 1.18204 0.06019 -0.00271 0.00106 -0.01448 130.77865 -908.45511 -808.95790 -0.00338 0.00000 0.00000 0.00000 - C 4.58785 0.05953 10.19116 0.01070 -0.03682 -0.01272 -136.45383 577.17763 -1332.79106 0.00528 0.00000 0.00000 0.00000 - C 7.42552 -0.02054 9.88136 0.00916 0.03140 0.00036 851.69837 128.94864 1586.26370 0.00144 0.00000 0.00000 0.00000 - C 5.25490 1.28554 10.11318 0.06708 -0.03159 0.00295 -1763.46279 450.00334 -565.61237 -0.00184 0.00000 0.00000 0.00000 - C 6.74178 1.22942 9.95574 -0.03236 0.00445 -0.00011 421.53569 701.59064 1111.43771 -0.00566 0.00000 0.00000 0.00000 - C 3.96532 2.46539 -0.03793 -0.08663 -0.04891 -0.00032 1046.71105 -893.70550 744.46791 0.00996 0.00000 0.00000 0.00000 - C 6.79720 2.37843 -0.01248 -0.04273 0.03895 0.01288 -236.64550 -440.47501 -949.25647 -0.00216 0.00000 0.00000 0.00000 - C 4.60981 3.62998 -0.04572 0.05943 0.08480 0.00426 -1046.58996 110.13545 -93.89868 -0.00080 0.00000 0.00000 0.00000 - C 6.07731 3.66067 0.05273 -0.03846 -0.05105 -0.02211 -82.77283 -960.73908 327.40350 -0.00767 0.00000 0.00000 0.00000 - C 4.58699 2.47831 10.24836 -0.01781 0.02759 -0.01751 1416.99673 -1156.64182 -126.86801 0.01551 0.00000 0.00000 0.00000 - C 7.43974 2.45379 9.90298 -0.00595 0.02063 0.00373 971.72302 367.06649 -154.77646 -0.00234 0.00000 0.00000 0.00000 - C 5.25678 3.70501 10.01601 0.02001 0.02257 0.02988 357.08123 -1136.07461 298.12767 -0.01595 0.00000 0.00000 0.00000 - C 6.67499 3.70453 9.94468 0.02726 -0.02662 -0.01225 756.98360 -519.90778 332.22453 0.00110 0.00000 0.00000 0.00000 -32 -time= 77.000 (fs) Energy= -186.51206 (Hartree) Temperature= 762.025 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.29173 -0.02354 -0.01773 -0.07063 0.00775 -0.02016 626.89938 311.84472 -311.92458 -0.01089 0.00000 0.00000 0.00000 - C 2.51227 0.01493 -0.12457 -0.01215 -0.01857 -0.01669 -414.31553 709.89624 -835.04117 -0.00248 0.00000 0.00000 0.00000 - C 0.34545 1.21921 -0.07628 0.04028 -0.01615 -0.00145 -155.82344 -368.39975 910.25751 0.01513 0.00000 0.00000 0.00000 - C 1.79826 1.21969 -0.10856 -0.01999 0.01873 0.00301 -165.54520 466.36482 490.31640 0.00476 0.00000 0.00000 0.00000 - C 0.37620 0.03610 9.86001 -0.02699 0.00018 0.02982 1066.53668 -916.31565 -111.48626 -0.00434 0.00000 0.00000 0.00000 - C 3.19496 0.01176 10.25531 0.00532 0.00327 -0.00824 54.09698 604.97117 252.99765 0.02833 0.00000 0.00000 0.00000 - C 1.06610 1.27290 10.08066 0.01394 -0.01637 -0.01662 -938.52471 39.92165 -219.10378 -0.01174 0.00000 0.00000 0.00000 - C 2.51976 1.21837 10.25615 -0.06116 0.04019 -0.00630 350.46695 524.06184 601.32378 -0.00107 0.00000 0.00000 0.00000 - C -0.35649 2.41208 -0.09137 0.03603 0.03879 -0.00544 -1128.86922 451.26208 277.38136 -0.00202 0.00000 0.00000 0.00000 - C 2.46182 2.46949 -0.09067 0.04718 -0.01225 -0.01475 -937.27233 654.29906 195.89048 -0.02034 0.00000 0.00000 0.00000 - C 0.39612 3.70728 -0.19138 -0.04740 -0.04518 0.01575 310.31544 -753.01287 -1382.19007 0.00381 0.00000 0.00000 0.00000 - C 1.76524 3.68795 -0.25050 0.05001 0.01073 0.02600 -867.72474 1330.82157 964.75948 0.00649 0.00000 0.00000 0.00000 - C 0.36087 2.50303 9.94477 -0.00460 -0.01222 0.00941 157.24348 151.91641 1293.26558 0.00328 0.00000 0.00000 0.00000 - C 3.16848 2.47473 10.29489 0.01966 -0.00097 -0.01057 715.92974 -71.86282 -1068.53939 -0.00396 0.00000 0.00000 0.00000 - C 1.05564 3.73019 10.00002 0.03380 -0.00016 -0.00697 -337.88262 -415.49753 -694.77324 0.00638 0.00000 0.00000 0.00000 - C 2.51577 3.72152 10.13143 -0.04995 -0.02516 0.01532 551.45420 961.44225 -224.31535 -0.01414 0.00000 0.00000 0.00000 - C 3.92716 0.02552 -0.12716 -0.02122 -0.06540 0.01721 -159.53013 3.18930 -174.92009 -0.00555 0.00000 0.00000 0.00000 - C 6.69959 -0.05207 -0.02478 0.07975 0.00803 0.01784 -883.47411 16.94691 744.27954 0.00402 0.00000 0.00000 0.00000 - C 4.60066 1.20402 0.00676 0.05070 0.02146 -0.00112 -515.52230 -5.70151 -985.18262 0.01257 0.00000 0.00000 0.00000 - C 6.04020 1.17258 0.05111 -0.01040 0.00952 -0.01264 125.34381 -945.76571 -907.44067 -0.00296 0.00000 0.00000 0.00000 - C 4.58688 0.06401 10.17668 0.01016 -0.04849 -0.00857 -97.47657 447.99786 -1447.89191 0.00072 0.00000 0.00000 0.00000 - C 7.43482 -0.01787 9.89796 0.00253 0.02969 -0.00255 929.62244 267.67716 1660.73056 -0.00128 0.00000 0.00000 0.00000 - C 5.23929 1.28891 10.10738 0.09356 -0.04686 0.00119 -1560.87135 337.10498 -579.15325 0.00527 0.00000 0.00000 0.00000 - C 6.74482 1.23695 9.96736 -0.03117 -0.00261 -0.00268 304.03059 752.69977 1162.09989 -0.01434 0.00000 0.00000 0.00000 - C 3.97260 2.45398 -0.03016 -0.09955 -0.02901 -0.00425 728.44824 -1141.68509 777.33605 0.00928 0.00000 0.00000 0.00000 - C 6.79292 2.37547 -0.02186 -0.04540 0.03635 0.01486 -428.26124 -295.96778 -938.45027 0.00040 0.00000 0.00000 0.00000 - C 4.60138 3.63472 -0.04653 0.06458 0.07197 0.00569 -843.36176 473.85868 -80.19819 -0.00233 0.00000 0.00000 0.00000 - C 6.07482 3.64846 0.05522 -0.04179 -0.03673 -0.02390 -249.23737 -1220.85499 248.93865 -0.00989 0.00000 0.00000 0.00000 - C 4.60106 2.46738 10.24629 -0.03924 0.04717 -0.01560 1406.83224 -1093.14035 -206.75495 0.02460 0.00000 0.00000 0.00000 - C 7.44965 2.45850 9.90152 -0.01358 0.01513 0.00702 991.23913 471.20854 -146.13016 0.00297 0.00000 0.00000 0.00000 - C 5.26137 3.69408 10.02040 0.02453 0.03339 0.02674 458.13228 -1092.87383 438.22823 -0.02299 0.00000 0.00000 0.00000 - C 6.68406 3.69797 9.94764 0.02321 -0.01624 -0.01116 907.10105 -656.40711 295.69077 0.00230 0.00000 0.00000 0.00000 -32 -time= 78.000 (fs) Energy= -186.50523 (Hartree) Temperature= 790.778 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.28815 -0.01994 -0.02186 -0.07443 -0.00377 -0.01915 358.15372 359.76553 -412.40952 -0.01133 0.00000 0.00000 0.00000 - C 2.50741 0.02158 -0.13403 -0.00936 -0.01808 -0.01188 -485.82411 665.64553 -946.19262 -0.00268 0.00000 0.00000 0.00000 - C 0.34552 1.21466 -0.06680 0.03433 -0.00289 -0.00347 7.21310 -454.61895 948.15948 0.01511 0.00000 0.00000 0.00000 - C 1.79568 1.22538 -0.10329 -0.02082 0.01958 0.00134 -258.21380 568.24991 526.77715 0.00814 0.00000 0.00000 0.00000 - C 0.38624 0.02650 9.86010 -0.03733 0.01147 0.02982 1003.87300 -959.91623 9.36999 -0.00076 0.00000 0.00000 0.00000 - C 3.19575 0.01824 10.25761 0.00554 0.00236 -0.01023 79.26306 648.11920 230.33208 0.03132 0.00000 0.00000 0.00000 - C 1.05685 1.27263 10.07766 0.02793 -0.01768 -0.01196 -924.93526 -27.47069 -300.12292 -0.01474 0.00000 0.00000 0.00000 - C 2.52084 1.22557 10.26219 -0.06474 0.03799 -0.00993 108.42673 719.61728 603.72692 -0.00178 0.00000 0.00000 0.00000 - C -0.36680 2.41846 -0.08869 0.04779 0.02581 -0.00737 -1030.94804 637.37292 267.74805 -0.00453 0.00000 0.00000 0.00000 - C 2.45399 2.47583 -0.08924 0.05287 -0.01325 -0.01205 -782.86288 634.10231 142.86641 -0.02429 0.00000 0.00000 0.00000 - C 0.39737 3.69747 -0.20521 -0.06015 -0.02982 0.02158 124.59800 -980.77688 -1382.43976 0.00355 0.00000 0.00000 0.00000 - C 1.75826 3.70235 -0.23929 0.05875 -0.00175 0.02092 -697.96308 1440.70526 1121.55517 0.01007 0.00000 0.00000 0.00000 - C 0.36232 2.50411 9.95873 -0.00499 -0.01592 0.00390 145.35851 107.50917 1395.69098 0.00647 0.00000 0.00000 0.00000 - C 3.17682 2.47394 10.28324 0.01586 0.00665 -0.00768 833.82908 -79.43048 -1165.05840 -0.00685 0.00000 0.00000 0.00000 - C 1.05353 3.72582 9.99244 0.04634 0.00056 -0.00231 -211.12069 -436.29467 -757.96852 0.00742 0.00000 0.00000 0.00000 - C 2.51944 3.73053 10.12972 -0.05006 -0.03576 0.01400 366.65700 901.46111 -170.31438 -0.01834 0.00000 0.00000 0.00000 - C 3.92459 0.02278 -0.12827 -0.02427 -0.06062 0.01557 -257.10521 -273.59018 -110.56014 -0.00567 0.00000 0.00000 0.00000 - C 6.69371 -0.05155 -0.01622 0.08479 -0.00631 0.01404 -588.54548 51.76402 855.84793 0.00261 0.00000 0.00000 0.00000 - C 4.59741 1.20487 -0.00362 0.05625 0.01055 0.00095 -325.79214 84.91382 -1037.64153 0.01542 0.00000 0.00000 0.00000 - C 6.04107 1.16307 0.04106 -0.01663 0.01850 -0.01067 87.35344 -951.25272 -1004.92920 -0.00167 0.00000 0.00000 0.00000 - C 4.58629 0.06666 10.16114 0.00965 -0.05759 -0.00396 -59.18703 264.36392 -1554.33935 -0.00341 0.00000 0.00000 0.00000 - C 7.44467 -0.01380 9.91527 -0.00444 0.02616 -0.00565 985.33988 406.34913 1730.30558 -0.00445 0.00000 0.00000 0.00000 - C 5.22689 1.29046 10.10136 0.11590 -0.06096 -0.00034 -1240.27905 154.97832 -602.17765 0.01192 0.00000 0.00000 0.00000 - C 6.74669 1.24473 9.97943 -0.02791 -0.00951 -0.00536 186.74470 778.09365 1207.01413 -0.02245 0.00000 0.00000 0.00000 - C 3.97602 2.44078 -0.02219 -0.10597 -0.00297 -0.00814 342.17624 -1319.80358 796.95715 0.00758 0.00000 0.00000 0.00000 - C 6.78651 2.37390 -0.03107 -0.04499 0.03173 0.01638 -641.25036 -156.34624 -920.99568 0.00291 0.00000 0.00000 0.00000 - C 4.59527 3.64274 -0.04713 0.06426 0.05100 0.00710 -610.72392 801.56615 -59.99673 -0.00406 0.00000 0.00000 0.00000 - C 6.07044 3.63410 0.05682 -0.04248 -0.01776 -0.02520 -438.27845 -1435.50395 159.75398 -0.01116 0.00000 0.00000 0.00000 - C 4.61415 2.45792 10.24346 -0.05785 0.06515 -0.01368 1308.80511 -946.31364 -282.86519 0.03300 0.00000 0.00000 0.00000 - C 7.45947 2.46408 9.90028 -0.02075 0.00829 0.01031 981.71376 558.08060 -123.49403 0.00824 0.00000 0.00000 0.00000 - C 5.26721 3.68404 10.02612 0.02851 0.04227 0.02292 584.19202 -1004.38329 572.66962 -0.02896 0.00000 0.00000 0.00000 - C 6.69455 3.69040 9.95026 0.01843 -0.00362 -0.00967 1049.33218 -756.95636 262.73097 0.00337 0.00000 0.00000 0.00000 -32 -time= 79.000 (fs) Energy= -186.49926 (Hartree) Temperature= 827.319 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.28754 -0.01632 -0.02700 -0.07555 -0.01537 -0.01795 60.73958 362.00239 -514.45182 -0.01120 0.00000 0.00000 0.00000 - C 2.50191 0.02781 -0.14447 -0.00633 -0.01657 -0.00654 -550.08046 622.66669 -1044.42384 -0.00264 0.00000 0.00000 0.00000 - C 0.34705 1.20977 -0.05699 0.02649 0.01047 -0.00553 153.11163 -489.81621 981.36634 0.01476 0.00000 0.00000 0.00000 - C 1.79208 1.23218 -0.09770 -0.01995 0.01863 -0.00063 -359.54048 679.99466 559.07834 0.01109 0.00000 0.00000 0.00000 - C 0.39521 0.01690 9.86146 -0.04615 0.02263 0.02957 896.36540 -959.80525 136.24085 0.00263 0.00000 0.00000 0.00000 - C 3.19682 0.02515 10.25960 0.00371 0.00140 -0.01229 106.73587 690.90861 198.61535 0.03256 0.00000 0.00000 0.00000 - C 1.04831 1.27159 10.07400 0.03982 -0.01801 -0.00710 -853.32403 -103.78358 -365.99938 -0.01678 0.00000 0.00000 0.00000 - C 2.51924 1.23474 10.26811 -0.06402 0.03278 -0.01358 -160.53933 917.05556 592.13571 -0.00267 0.00000 0.00000 0.00000 - C -0.37561 2.42625 -0.08619 0.05539 0.01161 -0.00875 -880.48558 779.05366 250.04117 -0.00695 0.00000 0.00000 0.00000 - C 2.44801 2.48193 -0.08825 0.05637 -0.01369 -0.00890 -598.32018 610.00445 98.99718 -0.02660 0.00000 0.00000 0.00000 - C 0.39613 3.68590 -0.21881 -0.06731 -0.01284 0.02695 -124.09802 -1156.76322 -1360.87858 0.00277 0.00000 0.00000 0.00000 - C 1.75342 3.71742 -0.22662 0.06195 -0.01500 0.01566 -484.19886 1506.16590 1266.90838 0.01283 0.00000 0.00000 0.00000 - C 0.36364 2.50456 9.97356 -0.00484 -0.01891 -0.00163 131.56439 45.50446 1482.76730 0.00895 0.00000 0.00000 0.00000 - C 3.18625 2.47339 10.27067 0.00995 0.01419 -0.00464 943.22050 -55.22173 -1256.53495 -0.00886 0.00000 0.00000 0.00000 - C 1.05328 3.72126 9.98438 0.05575 0.00064 0.00238 -25.33604 -455.96394 -806.08535 0.00839 0.00000 0.00000 0.00000 - C 2.52117 3.73849 10.12853 -0.04714 -0.04362 0.01248 172.96724 795.47430 -119.58108 -0.02164 0.00000 0.00000 0.00000 - C 3.92086 0.01734 -0.12877 -0.02448 -0.05046 0.01383 -372.97636 -544.38522 -50.17545 -0.00559 0.00000 0.00000 0.00000 - C 6.69112 -0.05127 -0.00663 0.08600 -0.02030 0.00988 -258.89292 27.66843 958.60086 0.00018 0.00000 0.00000 0.00000 - C 4.59637 1.20621 -0.01448 0.05697 -0.00298 0.00248 -103.80337 133.94521 -1086.11550 0.01757 0.00000 0.00000 0.00000 - C 6.04129 1.15386 0.03005 -0.02081 0.02696 -0.00858 21.25387 -920.88228 -1100.97666 0.00041 0.00000 0.00000 0.00000 - C 4.58607 0.06699 10.14464 0.00961 -0.06352 0.00092 -21.26142 33.64145 -1649.74254 -0.00657 0.00000 0.00000 0.00000 - C 7.45483 -0.00843 9.93320 -0.01132 0.02102 -0.00893 1016.35064 537.81690 1793.82458 -0.00784 0.00000 0.00000 0.00000 - C 5.21877 1.28951 10.09502 0.13195 -0.07052 -0.00117 -811.67851 -95.58919 -634.08866 0.01718 0.00000 0.00000 0.00000 - C 6.74746 1.25250 9.99188 -0.02312 -0.01603 -0.00805 77.86648 777.12990 1245.31618 -0.02953 0.00000 0.00000 0.00000 - C 3.97512 2.42679 -0.01416 -0.10660 0.02546 -0.01196 -89.75573 -1399.09578 802.72334 0.00494 0.00000 0.00000 0.00000 - C 6.77786 2.37361 -0.04005 -0.04085 0.02518 0.01738 -864.38169 -29.70938 -898.15750 0.00506 0.00000 0.00000 0.00000 - C 4.59158 3.65332 -0.04746 0.05948 0.02457 0.00847 -369.19653 1058.30421 -32.94321 -0.00547 0.00000 0.00000 0.00000 - C 6.06403 3.61827 0.05743 -0.04085 0.00433 -0.02585 -640.51611 -1583.32642 60.97575 -0.01115 0.00000 0.00000 0.00000 - C 4.62545 2.45074 10.23991 -0.07123 0.07786 -0.01221 1129.76093 -717.94002 -355.16696 0.03986 0.00000 0.00000 0.00000 - C 7.46890 2.47030 9.89942 -0.02704 0.00035 0.01352 943.37514 621.47142 -86.05775 0.01340 0.00000 0.00000 0.00000 - C 5.27455 3.67528 10.03311 0.03119 0.04892 0.01858 734.57296 -875.96700 698.77790 -0.03335 0.00000 0.00000 0.00000 - C 6.70636 3.68229 9.95261 0.01290 0.01073 -0.00768 1180.50096 -810.55897 235.01001 0.00428 0.00000 0.00000 0.00000 -32 -time= 80.000 (fs) Energy= -186.49526 (Hartree) Temperature= 880.737 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.29011 -0.01317 -0.03317 -0.07395 -0.02572 -0.01642 -256.62019 315.72741 -617.52278 -0.01057 0.00000 0.00000 0.00000 - C 2.49586 0.03366 -0.15574 -0.00318 -0.01406 -0.00083 -605.72446 584.97363 -1126.83419 -0.00246 0.00000 0.00000 0.00000 - C 0.34979 1.20506 -0.04689 0.01708 0.02243 -0.00760 273.51534 -470.99950 1009.23178 0.01389 0.00000 0.00000 0.00000 - C 1.78745 1.24012 -0.09185 -0.01741 0.01587 -0.00292 -462.99003 794.63886 585.62143 0.01349 0.00000 0.00000 0.00000 - C 0.40268 0.00776 9.86415 -0.05260 0.03263 0.02911 747.46284 -914.01786 268.80656 0.00566 0.00000 0.00000 0.00000 - C 3.19810 0.03248 10.26116 -0.00008 0.00015 -0.01448 128.06795 733.00014 156.83186 0.03188 0.00000 0.00000 0.00000 - C 1.04102 1.26974 10.06985 0.04911 -0.01722 -0.00223 -729.02414 -185.59778 -415.29337 -0.01770 0.00000 0.00000 0.00000 - C 2.51483 1.24578 10.27377 -0.05884 0.02487 -0.01723 -440.54328 1104.13828 565.50067 -0.00384 0.00000 0.00000 0.00000 - C -0.38252 2.43494 -0.08393 0.05774 -0.00313 -0.00950 -691.54089 869.10460 225.99103 -0.00900 0.00000 0.00000 0.00000 - C 2.44410 2.48777 -0.08758 0.05763 -0.01343 -0.00541 -390.45183 583.84729 66.38838 -0.02710 0.00000 0.00000 0.00000 - C 0.39197 3.67319 -0.23199 -0.06722 0.00516 0.03176 -416.18057 -1271.74061 -1317.76334 0.00176 0.00000 0.00000 0.00000 - C 1.75095 3.73263 -0.21262 0.05850 -0.02877 0.01008 -246.69355 1521.33860 1399.61948 0.01447 0.00000 0.00000 0.00000 - C 0.36482 2.50424 9.98909 -0.00400 -0.02091 -0.00710 117.93464 -32.34349 1553.40567 0.01058 0.00000 0.00000 0.00000 - C 3.19660 2.47341 10.25725 0.00196 0.02105 -0.00152 1034.80254 2.11388 -1341.99782 -0.00956 0.00000 0.00000 0.00000 - C 1.05538 3.71649 9.97600 0.06102 0.00029 0.00698 209.87304 -477.10908 -838.18701 0.00909 0.00000 0.00000 0.00000 - C 2.52099 3.74501 10.12780 -0.04121 -0.04810 0.01074 -17.98116 652.03671 -72.91492 -0.02370 0.00000 0.00000 0.00000 - C 3.91590 0.00947 -0.12871 -0.02206 -0.03565 0.01192 -496.34890 -786.94374 5.86173 -0.00525 0.00000 0.00000 0.00000 - C 6.69204 -0.05184 0.00388 0.08317 -0.03188 0.00531 92.45023 -57.00970 1050.65085 -0.00327 0.00000 0.00000 0.00000 - C 4.59769 1.20749 -0.02580 0.05244 -0.01686 0.00369 132.47363 128.31768 -1132.43192 0.01865 0.00000 0.00000 0.00000 - C 6.04063 1.14532 0.01810 -0.02239 0.03376 -0.00650 -65.90144 -854.67268 -1194.99067 0.00304 0.00000 0.00000 0.00000 - C 4.58626 0.06465 10.12732 0.01035 -0.06586 0.00595 18.41513 -234.07068 -1732.15995 -0.00842 0.00000 0.00000 0.00000 - C 7.46505 -0.00187 9.95170 -0.01776 0.01468 -0.01229 1021.51630 655.17143 1849.76963 -0.01122 0.00000 0.00000 0.00000 - C 5.21583 1.28551 10.08830 0.13992 -0.07225 -0.00080 -294.31439 -399.75223 -672.23784 0.02030 0.00000 0.00000 0.00000 - C 6.74730 1.26000 10.00464 -0.01727 -0.02206 -0.01070 -16.14457 749.79372 1276.29921 -0.03505 0.00000 0.00000 0.00000 - C 3.96966 2.41315 -0.00622 -0.10182 0.05184 -0.01561 -546.71935 -1364.27932 793.95196 0.00150 0.00000 0.00000 0.00000 - C 6.76703 2.37436 -0.04877 -0.03286 0.01697 0.01787 -1082.90034 75.56114 -871.42042 0.00662 0.00000 0.00000 0.00000 - C 4.59022 3.66550 -0.04744 0.05119 -0.00414 0.00976 -136.13347 1217.91562 1.26417 -0.00605 0.00000 0.00000 0.00000 - C 6.05556 3.60179 0.05697 -0.03687 0.02768 -0.02565 -847.31915 -1647.78533 -45.51063 -0.00972 0.00000 0.00000 0.00000 - C 4.63431 2.44649 10.23565 -0.07731 0.08183 -0.01167 886.66303 -425.14522 -425.55104 0.04446 0.00000 0.00000 0.00000 - C 7.47768 2.47685 9.89909 -0.03190 -0.00842 0.01666 878.03408 655.47637 -33.22061 0.01831 0.00000 0.00000 0.00000 - C 5.28361 3.66814 10.04125 0.03205 0.05315 0.01382 905.33577 -714.24085 814.14357 -0.03586 0.00000 0.00000 0.00000 - C 6.71933 3.67422 9.95476 0.00667 0.02609 -0.00527 1296.98717 -807.44727 214.69852 0.00508 0.00000 0.00000 0.00000 -32 -time= 81.000 (fs) Energy= -186.49357 (Hartree) Temperature= 957.922 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.29595 -0.01093 -0.04038 -0.06941 -0.03362 -0.01450 -584.28909 223.45831 -720.29504 -0.00952 0.00000 0.00000 0.00000 - C 2.48934 0.03922 -0.16765 0.00001 -0.01076 0.00519 -651.68328 556.59722 -1190.67504 -0.00221 0.00000 0.00000 0.00000 - C 0.35339 1.20105 -0.03658 0.00632 0.03176 -0.00969 360.66320 -401.00988 1031.01343 0.01221 0.00000 0.00000 0.00000 - C 1.78184 1.24917 -0.08580 -0.01327 0.01142 -0.00548 -561.68640 904.56781 604.60974 0.01534 0.00000 0.00000 0.00000 - C 0.40832 -0.00048 9.86822 -0.05600 0.04046 0.02856 564.17950 -824.44237 406.80531 0.00812 0.00000 0.00000 0.00000 - C 3.19945 0.04021 10.26220 -0.00532 -0.00164 -0.01672 134.58368 772.87037 103.76672 0.02927 0.00000 0.00000 0.00000 - C 1.03543 1.26705 10.06538 0.05542 -0.01519 0.00258 -559.58321 -268.63564 -446.97727 -0.01733 0.00000 0.00000 0.00000 - C 2.50769 1.25847 10.27899 -0.04944 0.01479 -0.02082 -713.94434 1268.82547 522.65440 -0.00533 0.00000 0.00000 0.00000 - C -0.38736 2.44396 -0.08196 0.05450 -0.01803 -0.00965 -483.46811 902.33190 197.77518 -0.01038 0.00000 0.00000 0.00000 - C 2.44244 2.49335 -0.08711 0.05638 -0.01239 -0.00170 -166.72746 558.09090 46.98223 -0.02572 0.00000 0.00000 0.00000 - C 0.38473 3.66001 -0.24453 -0.05955 0.02360 0.03602 -723.82163 -1317.90481 -1253.49717 0.00079 0.00000 0.00000 0.00000 - C 1.75084 3.74744 -0.19745 0.04875 -0.04262 0.00401 -11.57389 1480.67724 1517.35883 0.01477 0.00000 0.00000 0.00000 - C 0.36589 2.50301 10.00516 -0.00239 -0.02169 -0.01256 107.27039 -122.85334 1606.45001 0.01129 0.00000 0.00000 0.00000 - C 3.20758 2.47432 10.24305 -0.00791 0.02669 0.00169 1098.52061 91.61015 -1420.31285 -0.00876 0.00000 0.00000 0.00000 - C 1.06018 3.71148 9.96746 0.06129 -0.00004 0.01140 480.14319 -501.41029 -853.40723 0.00930 0.00000 0.00000 0.00000 - C 2.51905 3.74983 10.12749 -0.03243 -0.04893 0.00884 -193.89086 482.73965 -31.22076 -0.02415 0.00000 0.00000 0.00000 - C 3.90973 -0.00033 -0.12814 -0.01748 -0.01750 0.00980 -616.58399 -980.41791 56.76937 -0.00452 0.00000 0.00000 0.00000 - C 6.69655 -0.05380 0.01517 0.07590 -0.03926 0.00026 450.44159 -195.38303 1129.43399 -0.00749 0.00000 0.00000 0.00000 - C 4.60131 1.20813 -0.03758 0.04240 -0.02844 0.00484 362.15306 63.61727 -1177.39811 0.01839 0.00000 0.00000 0.00000 - C 6.03898 1.13774 0.00524 -0.02094 0.03781 -0.00428 -164.51125 -757.12379 -1286.55600 0.00588 0.00000 0.00000 0.00000 - C 4.58689 0.05939 10.10932 0.01189 -0.06423 0.01107 63.32019 -526.17315 -1799.63321 -0.00894 0.00000 0.00000 0.00000 - C 7.47506 0.00565 9.97067 -0.02347 0.00741 -0.01560 1000.77944 752.56228 1896.65913 -0.01433 0.00000 0.00000 0.00000 - C 5.21867 1.27823 10.08118 0.13877 -0.06463 0.00095 283.91430 -727.86336 -711.63084 0.02092 0.00000 0.00000 0.00000 - C 6.74640 1.26696 10.01763 -0.01078 -0.02743 -0.01326 -90.33239 696.30652 1299.21329 -0.03856 0.00000 0.00000 0.00000 - C 3.95957 2.40097 0.00148 -0.09150 0.07227 -0.01907 -1008.27277 -1217.26499 770.20758 -0.00259 0.00000 0.00000 0.00000 - C 6.75423 2.37588 -0.05719 -0.02152 0.00754 0.01795 -1280.38911 151.63507 -842.18568 0.00743 0.00000 0.00000 0.00000 - C 4.59096 3.67816 -0.04702 0.03997 -0.03214 0.01080 73.89017 1265.54446 42.76000 -0.00553 0.00000 0.00000 0.00000 - C 6.04506 3.58561 0.05540 -0.03053 0.05041 -0.02454 -1049.22751 -1618.50297 -156.83841 -0.00684 0.00000 0.00000 0.00000 - C 4.64037 2.44548 10.23068 -0.07503 0.07540 -0.01233 605.94411 -100.53279 -497.86653 0.04634 0.00000 0.00000 0.00000 - C 7.48558 2.48340 9.89945 -0.03488 -0.01759 0.01969 789.60961 654.81656 35.75623 0.02275 0.00000 0.00000 0.00000 - C 5.29450 3.66287 10.05042 0.03063 0.05488 0.00880 1089.84297 -526.82728 916.43193 -0.03635 0.00000 0.00000 0.00000 - C 6.73327 3.66682 9.95680 -0.00022 0.04169 -0.00244 1394.72926 -739.90556 203.84676 0.00576 0.00000 0.00000 0.00000 -32 -time= 82.000 (fs) Energy= -186.49323 (Hartree) Temperature= 1058.498 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.30506 -0.01001 -0.04858 -0.06143 -0.03838 -0.01205 -910.58219 92.76776 -820.71670 -0.00810 0.00000 0.00000 0.00000 - C 2.48247 0.04463 -0.17998 0.00311 -0.00706 0.01132 -686.85691 540.94744 -1232.89248 -0.00195 0.00000 0.00000 0.00000 - C 0.35746 1.19817 -0.02613 -0.00553 0.03774 -0.01183 406.95092 -287.80281 1045.55843 0.00947 0.00000 0.00000 0.00000 - C 1.77535 1.25919 -0.07966 -0.00787 0.00557 -0.00826 -648.38323 1001.91813 614.02068 0.01663 0.00000 0.00000 0.00000 - C 0.41189 -0.00745 9.87372 -0.05579 0.04529 0.02790 356.84551 -697.17062 550.08552 0.00981 0.00000 0.00000 0.00000 - C 3.20064 0.04828 10.26259 -0.01119 -0.00404 -0.01898 119.22816 807.63958 38.38610 0.02488 0.00000 0.00000 0.00000 - C 1.03188 1.26357 10.06078 0.05845 -0.01200 0.00721 -354.48771 -347.64420 -460.12540 -0.01552 0.00000 0.00000 0.00000 - C 2.49807 1.27247 10.28362 -0.03613 0.00331 -0.02435 -962.43258 1400.14751 462.51002 -0.00709 0.00000 0.00000 0.00000 - C -0.39014 2.45271 -0.08028 0.04613 -0.03275 -0.00920 -278.18322 874.47984 167.49879 -0.01084 0.00000 0.00000 0.00000 - C 2.44307 2.49870 -0.08669 0.05220 -0.01065 0.00206 63.63163 535.63161 42.31491 -0.02248 0.00000 0.00000 0.00000 - C 0.37457 3.64712 -0.25621 -0.04550 0.04197 0.03984 -1015.79635 -1288.85591 -1168.19108 0.00006 0.00000 0.00000 0.00000 - C 1.75278 3.76123 -0.18129 0.03420 -0.05580 -0.00256 194.77297 1379.66935 1616.32028 0.01366 0.00000 0.00000 0.00000 - C 0.36692 2.50080 10.02155 -0.00011 -0.02110 -0.01812 102.89939 -221.57492 1639.86225 0.01106 0.00000 0.00000 0.00000 - C 3.21883 2.47642 10.22815 -0.01940 0.03068 0.00502 1124.21335 209.87905 -1489.77515 -0.00659 0.00000 0.00000 0.00000 - C 1.06784 3.70619 9.95895 0.05584 0.00007 0.01566 766.27867 -528.66002 -851.04530 0.00893 0.00000 0.00000 0.00000 - C 2.51563 3.75285 10.12753 -0.02105 -0.04621 0.00685 -342.09197 301.04812 4.64636 -0.02274 0.00000 0.00000 0.00000 - C 3.90249 -0.01141 -0.12713 -0.01125 0.00221 0.00739 -724.10253 -1107.65826 101.46267 -0.00336 0.00000 0.00000 0.00000 - C 6.70452 -0.05752 0.02708 0.06375 -0.04145 -0.00533 797.00895 -372.65400 1191.52496 -0.01205 0.00000 0.00000 0.00000 - C 4.60693 1.20759 -0.04978 0.02705 -0.03561 0.00625 561.73712 -53.69630 -1220.39785 0.01667 0.00000 0.00000 0.00000 - C 6.03636 1.13137 -0.00850 -0.01631 0.03852 -0.00171 -262.33414 -637.47035 -1374.16115 0.00859 0.00000 0.00000 0.00000 - C 4.58806 0.05112 10.09082 0.01423 -0.05855 0.01636 117.22497 -827.32170 -1849.77650 -0.00852 0.00000 0.00000 0.00000 - C 7.48461 0.01390 9.99000 -0.02815 -0.00036 -0.01875 955.12773 824.66019 1932.84953 -0.01690 0.00000 0.00000 0.00000 - C 5.22755 1.26781 10.07372 0.12838 -0.04869 0.00397 888.44885 -1041.59060 -746.00438 0.01931 0.00000 0.00000 0.00000 - C 6.74499 1.27314 10.03077 -0.00373 -0.03196 -0.01573 -141.01387 617.41906 1313.06244 -0.03981 0.00000 0.00000 0.00000 - C 3.94506 2.39121 0.00879 -0.07518 0.08440 -0.02242 -1451.24993 -976.12479 730.82440 -0.00706 0.00000 0.00000 0.00000 - C 6.73982 2.37780 -0.06530 -0.00788 -0.00231 0.01766 -1440.91113 191.85674 -811.40892 0.00739 0.00000 0.00000 0.00000 - C 4.59343 3.69013 -0.04611 0.02600 -0.05706 0.01146 247.56096 1197.39842 90.97374 -0.00384 0.00000 0.00000 0.00000 - C 6.03271 3.57069 0.05271 -0.02153 0.07073 -0.02258 -1235.54407 -1491.83704 -269.49110 -0.00278 0.00000 0.00000 0.00000 - C 4.64357 2.44763 10.22491 -0.06455 0.05963 -0.01397 320.07076 214.18940 -577.05514 0.04544 0.00000 0.00000 0.00000 - C 7.49242 2.48956 9.90066 -0.03588 -0.02655 0.02253 684.12330 615.47493 121.30394 0.02640 0.00000 0.00000 0.00000 - C 5.30729 3.65965 10.06045 0.02673 0.05398 0.00361 1278.74647 -322.24024 1003.31965 -0.03494 0.00000 0.00000 0.00000 - C 6.74796 3.66079 9.95884 -0.00742 0.05654 0.00076 1469.10013 -602.82541 204.51648 0.00629 0.00000 0.00000 0.00000 -32 -time= 83.000 (fs) Energy= -186.49201 (Hartree) Temperature= 1171.638 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.31726 -0.01066 -0.05774 -0.04950 -0.03970 -0.00906 -1220.05383 -65.22462 -915.73643 -0.00625 0.00000 0.00000 0.00000 - C 2.47537 0.05003 -0.19248 0.00589 -0.00350 0.01738 -710.38559 539.88274 -1250.75853 -0.00176 0.00000 0.00000 0.00000 - C 0.36152 1.19674 -0.01562 -0.01799 0.04018 -0.01410 405.18936 -142.97894 1051.23013 0.00557 0.00000 0.00000 0.00000 - C 1.76819 1.26998 -0.07354 -0.00157 -0.00129 -0.01115 -716.46625 1079.11684 611.77835 0.01739 0.00000 0.00000 0.00000 - C 0.41328 -0.01287 9.88070 -0.05176 0.04665 0.02707 139.08650 -542.18590 697.94057 0.01054 0.00000 0.00000 0.00000 - C 3.20142 0.05662 10.26218 -0.01661 -0.00714 -0.02116 78.07099 833.63381 -40.13772 0.01891 0.00000 0.00000 0.00000 - C 1.03063 1.25940 10.05623 0.05790 -0.00778 0.01152 -125.31959 -417.19663 -454.10631 -0.01223 0.00000 0.00000 0.00000 - C 2.48639 1.28736 10.28746 -0.01943 -0.00880 -0.02777 -1167.30336 1489.02830 383.87278 -0.00895 0.00000 0.00000 0.00000 - C -0.39111 2.46053 -0.07891 0.03370 -0.04686 -0.00825 -97.24702 782.17988 137.39318 -0.01020 0.00000 0.00000 0.00000 - C 2.44596 2.50389 -0.08616 0.04455 -0.00834 0.00571 288.59884 519.05426 53.31538 -0.01750 0.00000 0.00000 0.00000 - C 0.36194 3.63532 -0.26682 -0.02709 0.05945 0.04316 -1263.29023 -1179.58638 -1061.52308 -0.00037 0.00000 0.00000 0.00000 - C 1.75629 3.77340 -0.16437 0.01714 -0.06728 -0.00956 350.32731 1216.52357 1691.86165 0.01121 0.00000 0.00000 0.00000 - C 0.36800 2.49757 10.03806 0.00268 -0.01923 -0.02377 107.89592 -323.01898 1650.60031 0.00990 0.00000 0.00000 0.00000 - C 3.22984 2.47994 10.21267 -0.03201 0.03266 0.00846 1101.92542 351.30623 -1548.10701 -0.00349 0.00000 0.00000 0.00000 - C 1.07829 3.70063 9.95065 0.04433 0.00097 0.01967 1044.25257 -556.62749 -830.06932 0.00802 0.00000 0.00000 0.00000 - C 2.51113 3.75406 10.12787 -0.00745 -0.04034 0.00484 -449.76728 120.95956 33.96479 -0.01933 0.00000 0.00000 0.00000 - C 3.89439 -0.02298 -0.12574 -0.00384 0.02151 0.00475 -810.57617 -1157.49833 138.25480 -0.00178 0.00000 0.00000 0.00000 - C 6.71562 -0.06321 0.03941 0.04648 -0.03853 -0.01149 1110.21183 -568.53755 1232.58852 -0.01647 0.00000 0.00000 0.00000 - C 4.61400 1.20551 -0.06237 0.00714 -0.03753 0.00808 706.58411 -207.76463 -1259.10134 0.01359 0.00000 0.00000 0.00000 - C 6.03290 1.12629 -0.02305 -0.00881 0.03596 0.00145 -345.60823 -508.04057 -1454.87376 0.01082 0.00000 0.00000 0.00000 - C 4.58990 0.03992 10.07203 0.01711 -0.04880 0.02183 183.85989 -1120.09431 -1879.20175 -0.00779 0.00000 0.00000 0.00000 - C 7.49347 0.02257 10.00956 -0.03160 -0.00831 -0.02180 886.65024 867.21037 1956.59622 -0.01870 0.00000 0.00000 0.00000 - C 5.24236 1.25477 10.06603 0.10957 -0.02777 0.00774 1480.90377 -1303.98326 -769.04856 0.01630 0.00000 0.00000 0.00000 - C 6.74334 1.27828 10.04393 0.00399 -0.03545 -0.01809 -164.41097 514.72407 1316.47611 -0.03870 0.00000 0.00000 0.00000 - C 3.92658 2.38451 0.01553 -0.05261 0.08774 -0.02563 -1848.01997 -670.05306 674.71108 -0.01158 0.00000 0.00000 0.00000 - C 6.72431 2.37972 -0.07310 0.00662 -0.01156 0.01712 -1551.40384 192.30591 -779.81003 0.00650 0.00000 0.00000 0.00000 - C 4.59715 3.70032 -0.04466 0.00931 -0.07707 0.01166 371.13445 1019.16758 144.48903 -0.00113 0.00000 0.00000 0.00000 - C 6.01878 3.55798 0.04891 -0.00952 0.08693 -0.01988 -1393.00037 -1271.34826 -379.74406 0.00198 0.00000 0.00000 0.00000 - C 4.64420 2.45241 10.21823 -0.04722 0.03801 -0.01619 63.15897 478.75424 -667.23198 0.04195 0.00000 0.00000 0.00000 - C 7.49810 2.49491 9.90289 -0.03488 -0.03452 0.02518 568.36628 535.66261 223.42902 0.02888 0.00000 0.00000 0.00000 - C 5.32190 3.65854 10.07117 0.02021 0.05043 -0.00167 1460.53955 -110.31783 1072.27050 -0.03197 0.00000 0.00000 0.00000 - C 6.76313 3.65684 9.96103 -0.01455 0.06945 0.00415 1516.09667 -395.05324 218.67745 0.00666 0.00000 0.00000 0.00000 -32 -time= 84.000 (fs) Energy= -186.48713 (Hartree) Temperature= 1277.624 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.33219 -0.01303 -0.06776 -0.03330 -0.03781 -0.00561 -1493.28873 -237.01071 -1001.65512 -0.00381 0.00000 0.00000 0.00000 - C 2.46814 0.05556 -0.20490 0.00817 -0.00092 0.02329 -722.25363 553.00394 -1241.89995 -0.00173 0.00000 0.00000 0.00000 - C 0.36501 1.19694 -0.00516 -0.03034 0.03940 -0.01658 349.84850 20.02991 1045.89828 0.00061 0.00000 0.00000 0.00000 - C 1.76058 1.28127 -0.06758 0.00514 -0.00870 -0.01407 -760.28129 1129.55888 596.17983 0.01756 0.00000 0.00000 0.00000 - C 0.41255 -0.01660 9.88919 -0.04398 0.04466 0.02598 -73.27460 -372.43794 848.91641 0.01019 0.00000 0.00000 0.00000 - C 3.20154 0.06509 10.26086 -0.02052 -0.01083 -0.02317 11.64307 846.53857 -132.00516 0.01164 0.00000 0.00000 0.00000 - C 1.03177 1.25468 10.05195 0.05366 -0.00283 0.01538 113.75523 -471.83020 -428.82845 -0.00752 0.00000 0.00000 0.00000 - C 2.47329 1.30265 10.29032 -0.00003 -0.02083 -0.03098 -1310.24804 1528.87322 285.94555 -0.01067 0.00000 0.00000 0.00000 - C -0.39070 2.46677 -0.07781 0.01885 -0.05962 -0.00693 40.62466 623.92682 109.49459 -0.00842 0.00000 0.00000 0.00000 - C 2.45088 2.50900 -0.08536 0.03273 -0.00576 0.00901 492.51753 510.56617 80.25347 -0.01091 0.00000 0.00000 0.00000 - C 0.34750 3.62544 -0.27616 -0.00676 0.07483 0.04588 -1443.70053 -988.58300 -933.52175 -0.00064 0.00000 0.00000 0.00000 - C 1.76070 3.78334 -0.14698 -0.00011 -0.07576 -0.01666 441.15228 994.19579 1739.00348 0.00755 0.00000 0.00000 0.00000 - C 0.36925 2.49335 10.05441 0.00570 -0.01623 -0.02954 124.83098 -421.33202 1635.30060 0.00787 0.00000 0.00000 0.00000 - C 3.24008 2.48502 10.19674 -0.04481 0.03246 0.01194 1023.25616 508.05208 -1592.48544 0.00001 0.00000 0.00000 0.00000 - C 1.09115 3.69481 9.94275 0.02697 0.00274 0.02346 1286.40733 -581.37573 -789.67658 0.00670 0.00000 0.00000 0.00000 - C 2.50609 3.75362 10.12844 0.00776 -0.03191 0.00284 -504.71146 -43.91886 56.21577 -0.01394 0.00000 0.00000 0.00000 - C 3.88570 -0.03425 -0.12409 0.00433 0.03858 0.00196 -868.92366 -1126.28357 165.52611 0.00011 0.00000 0.00000 0.00000 - C 6.72927 -0.07082 0.05189 0.02407 -0.03141 -0.01806 1364.91289 -761.45848 1247.72508 -0.02021 0.00000 0.00000 0.00000 - C 4.62173 1.20173 -0.07527 -0.01578 -0.03475 0.01044 773.47087 -377.74156 -1290.13320 0.00939 0.00000 0.00000 0.00000 - C 6.02889 1.12247 -0.03829 0.00072 0.03077 0.00536 -400.90444 -381.85020 -1524.17641 0.01231 0.00000 0.00000 0.00000 - C 4.59256 0.02607 10.05319 0.02018 -0.03524 0.02745 265.94181 -1385.17952 -1884.05205 -0.00738 0.00000 0.00000 0.00000 - C 7.50146 0.03134 10.02922 -0.03375 -0.01612 -0.02472 798.56628 876.88427 1965.55299 -0.01956 0.00000 0.00000 0.00000 - C 5.26258 1.23988 10.05827 0.08368 -0.00593 0.01156 2022.42203 -1489.40517 -776.10901 0.01288 0.00000 0.00000 0.00000 - C 6.74178 1.28219 10.05701 0.01265 -0.03762 -0.02012 -156.02705 391.00496 1307.95872 -0.03524 0.00000 0.00000 0.00000 - C 3.90491 2.38118 0.02154 -0.02405 0.08356 -0.02866 -2167.02374 -332.66108 600.96189 -0.01565 0.00000 0.00000 0.00000 - C 6.70827 2.38125 -0.08058 0.02053 -0.01912 0.01643 -1603.79452 153.20311 -747.62889 0.00481 0.00000 0.00000 0.00000 - C 4.60144 3.70777 -0.04265 -0.00998 -0.09076 0.01128 429.83762 745.07295 201.39854 0.00220 0.00000 0.00000 0.00000 - C 6.00372 3.54829 0.04407 0.00557 0.09753 -0.01669 -1505.60233 -968.52323 -483.77624 0.00683 0.00000 0.00000 0.00000 - C 4.64287 2.45906 10.21053 -0.02532 0.01487 -0.01822 -133.90433 664.77075 -770.51358 0.03611 0.00000 0.00000 0.00000 - C 7.50260 2.49908 9.90631 -0.03219 -0.04053 0.02761 449.86669 417.00914 341.79092 0.02989 0.00000 0.00000 0.00000 - C 5.33812 3.65952 10.08238 0.01120 0.04422 -0.00695 1621.93504 97.85122 1120.73090 -0.02777 0.00000 0.00000 0.00000 - C 6.77845 3.65563 9.96351 -0.02102 0.07915 0.00766 1532.94938 -120.95051 247.60870 0.00678 0.00000 0.00000 0.00000 -32 -time= 85.000 (fs) Energy= -186.47627 (Hartree) Temperature= 1353.862 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.34927 -0.01712 -0.07851 -0.01261 -0.03319 -0.00192 -1707.83367 -408.84301 -1074.79557 -0.00053 0.00000 0.00000 0.00000 - C 2.46091 0.06133 -0.21695 0.00970 0.00004 0.02896 -723.17558 576.30828 -1204.42666 -0.00196 0.00000 0.00000 0.00000 - C 0.36740 1.19882 0.00511 -0.04161 0.03604 -0.01934 238.54777 187.92058 1027.06183 -0.00505 0.00000 0.00000 0.00000 - C 1.75283 1.29276 -0.06192 0.01157 -0.01624 -0.01683 -775.92980 1148.27007 565.83771 0.01701 0.00000 0.00000 0.00000 - C 0.40992 -0.01861 9.89920 -0.03293 0.03980 0.02447 -263.17761 -201.56933 1000.65885 0.00867 0.00000 0.00000 0.00000 - C 3.20079 0.07351 10.25850 -0.02209 -0.01493 -0.02497 -74.72961 842.30119 -236.72769 0.00336 0.00000 0.00000 0.00000 - C 1.03523 1.24961 10.04810 0.04583 0.00245 0.01876 346.67523 -507.06098 -384.84720 -0.00159 0.00000 0.00000 0.00000 - C 2.45954 1.31781 10.29200 0.02108 -0.03218 -0.03378 -1374.85736 1515.86229 168.71697 -0.01189 0.00000 0.00000 0.00000 - C -0.38948 2.47079 -0.07696 0.00331 -0.06976 -0.00544 122.48035 402.05628 85.46393 -0.00564 0.00000 0.00000 0.00000 - C 2.45744 2.51411 -0.08413 0.01621 -0.00323 0.01174 655.39668 511.26113 122.28359 -0.00283 0.00000 0.00000 0.00000 - C 0.33207 3.61824 -0.28401 0.01322 0.08646 0.04800 -1543.39381 -720.23850 -785.16319 -0.00114 0.00000 0.00000 0.00000 - C 1.76532 3.79056 -0.12944 -0.01574 -0.07990 -0.02367 462.38215 722.15780 1753.92462 0.00284 0.00000 0.00000 0.00000 - C 0.37080 2.48824 10.07032 0.00856 -0.01234 -0.03527 155.12755 -510.81414 1590.55336 0.00508 0.00000 0.00000 0.00000 - C 3.24892 2.49172 10.18054 -0.05631 0.03000 0.01539 883.79986 670.54971 -1620.35217 0.00337 0.00000 0.00000 0.00000 - C 1.10579 3.68883 9.93546 0.00468 0.00526 0.02700 1463.96613 -598.37531 -729.21997 0.00514 0.00000 0.00000 0.00000 - C 2.50112 3.75180 10.12915 0.02376 -0.02155 0.00100 -496.66863 -181.26141 70.92803 -0.00675 0.00000 0.00000 0.00000 - C 3.87676 -0.04443 -0.12227 0.01279 0.05203 -0.00077 -893.35301 -1018.29578 181.89601 0.00214 0.00000 0.00000 0.00000 - C 6.74461 -0.08014 0.06421 -0.00320 -0.02155 -0.02473 1534.06758 -932.02730 1232.55108 -0.02269 0.00000 0.00000 0.00000 - C 4.62918 1.19630 -0.08837 -0.03927 -0.02887 0.01321 744.68193 -543.54039 -1309.49427 0.00444 0.00000 0.00000 0.00000 - C 6.02472 1.11977 -0.05406 0.01089 0.02404 0.00999 -417.56925 -270.28986 -1576.57521 0.01283 0.00000 0.00000 0.00000 - C 4.59621 0.01004 10.03459 0.02292 -0.01849 0.03307 364.50369 -1602.65247 -1860.56051 -0.00769 0.00000 0.00000 0.00000 - C 7.50841 0.03986 10.04879 -0.03446 -0.02346 -0.02750 694.89351 851.72830 1957.48120 -0.01937 0.00000 0.00000 0.00000 - C 5.28735 1.22400 10.05062 0.05225 0.01350 0.01471 2476.43018 -1587.81883 -765.39577 0.00992 0.00000 0.00000 0.00000 - C 6.74068 1.28470 10.06988 0.02253 -0.03820 -0.02166 -110.09348 250.86453 1287.03366 -0.02955 0.00000 0.00000 0.00000 - C 3.88116 2.38123 0.02663 0.00971 0.07400 -0.03143 -2375.55402 4.93313 509.03902 -0.01867 0.00000 0.00000 0.00000 - C 6.69231 2.38205 -0.08773 0.03271 -0.02393 0.01568 -1595.73718 79.74258 -714.88668 0.00252 0.00000 0.00000 0.00000 - C 4.60553 3.71175 -0.04006 -0.03132 -0.09742 0.01039 408.72880 397.23871 259.02717 0.00557 0.00000 0.00000 0.00000 - C 5.98816 3.54226 0.03829 0.02348 0.10153 -0.01325 -1556.08829 -603.05539 -578.35331 0.01118 0.00000 0.00000 0.00000 - C 4.64039 2.46667 10.20167 -0.00137 -0.00619 -0.01957 -247.75620 760.45103 -885.71567 0.02819 0.00000 0.00000 0.00000 - C 7.50596 2.50174 9.91107 -0.02830 -0.04357 0.02978 335.65076 265.82572 475.49894 0.02908 0.00000 0.00000 0.00000 - C 5.35561 3.66242 10.09384 0.00012 0.03561 -0.01220 1749.21891 289.97087 1146.37358 -0.02263 0.00000 0.00000 0.00000 - C 6.79365 3.65771 9.96643 -0.02620 0.08428 0.01108 1519.36641 208.40050 292.18431 0.00664 0.00000 0.00000 0.00000 -32 -time= 86.000 (fs) Energy= -186.45854 (Hartree) Temperature= 1382.800 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.36767 -0.02280 -0.08983 0.01209 -0.02651 0.00169 -1839.50961 -567.97109 -1132.36099 0.00387 0.00000 0.00000 0.00000 - C 2.45376 0.06736 -0.22832 0.01040 -0.00116 0.03442 -715.29811 602.89717 -1137.30347 -0.00253 0.00000 0.00000 0.00000 - C 0.36814 1.20231 0.01504 -0.05069 0.03079 -0.02233 73.52520 348.95346 992.26951 -0.01087 0.00000 0.00000 0.00000 - C 1.74520 1.30408 -0.05672 0.01717 -0.02344 -0.01931 -762.58324 1132.26063 520.50779 0.01562 0.00000 0.00000 0.00000 - C 0.40577 -0.01904 9.91070 -0.01941 0.03290 0.02252 -414.52630 -42.49788 1149.95276 0.00600 0.00000 0.00000 0.00000 - C 3.19907 0.08169 10.25496 -0.02077 -0.01925 -0.02651 -171.58683 817.80222 -353.31334 -0.00545 0.00000 0.00000 0.00000 - C 1.04080 1.24441 10.04487 0.03480 0.00758 0.02156 556.41129 -519.96808 -323.26624 0.00514 0.00000 0.00000 0.00000 - C 2.44606 1.33230 10.29234 0.04277 -0.04236 -0.03608 -1348.75127 1449.31174 33.47455 -0.01237 0.00000 0.00000 0.00000 - C -0.38806 2.47204 -0.07629 -0.01116 -0.07558 -0.00414 142.12742 125.46775 66.24675 -0.00230 0.00000 0.00000 0.00000 - C 2.46498 2.51932 -0.08236 -0.00518 -0.00107 0.01369 754.02406 521.04357 177.40479 0.00655 0.00000 0.00000 0.00000 - C 0.31648 3.61436 -0.29019 0.03099 0.09245 0.04956 -1558.26313 -387.60233 -618.31194 -0.00232 0.00000 0.00000 0.00000 - C 1.76949 3.79473 -0.11210 -0.02876 -0.07883 -0.03036 417.03789 417.33692 1734.14738 -0.00277 0.00000 0.00000 0.00000 - C 0.37278 2.48238 10.08546 0.01082 -0.00783 -0.04070 198.44786 -586.42495 1514.24106 0.00183 0.00000 0.00000 0.00000 - C 3.25578 2.50000 10.16424 -0.06482 0.02530 0.01863 686.18280 828.17691 -1629.72570 0.00612 0.00000 0.00000 0.00000 - C 1.12130 3.68279 9.92898 -0.02080 0.00824 0.03023 1550.94528 -603.60050 -648.58237 0.00340 0.00000 0.00000 0.00000 - C 2.49693 3.74900 10.12993 0.03932 -0.00989 -0.00067 -418.92857 -280.70934 78.30986 0.00181 0.00000 0.00000 0.00000 - C 3.86796 -0.05288 -0.12040 0.02092 0.06112 -0.00343 -880.23035 -844.96320 186.85557 0.00413 0.00000 0.00000 0.00000 - C 6.76052 -0.09080 0.07606 -0.03451 -0.01046 -0.03098 1590.90581 -1065.92435 1184.39533 -0.02352 0.00000 0.00000 0.00000 - C 4.63531 1.18939 -0.10150 -0.06057 -0.02156 0.01611 612.75057 -690.58842 -1313.79970 -0.00084 0.00000 0.00000 0.00000 - C 6.02081 1.11796 -0.07013 0.01995 0.01679 0.01511 -390.63423 -181.00901 -1606.75319 0.01213 0.00000 0.00000 0.00000 - C 4.60099 -0.00751 10.01652 0.02488 0.00054 0.03862 478.19637 -1754.39766 -1806.15886 -0.00884 0.00000 0.00000 0.00000 - C 7.51422 0.04777 10.06810 -0.03367 -0.02992 -0.03003 581.02114 791.58489 1930.83678 -0.01804 0.00000 0.00000 0.00000 - C 5.31546 1.20797 10.04323 0.01697 0.02871 0.01669 2811.02164 -1603.58649 -738.42152 0.00787 0.00000 0.00000 0.00000 - C 6.74049 1.28571 10.08242 0.03373 -0.03696 -0.02258 -19.82014 100.79897 1254.33452 -0.02201 0.00000 0.00000 0.00000 - C 3.85672 2.38442 0.03063 0.04703 0.06134 -0.03352 -2443.45773 318.12194 399.33628 -0.02009 0.00000 0.00000 0.00000 - C 6.67701 2.38187 -0.09454 0.04241 -0.02539 0.01499 -1530.59468 -17.83530 -681.46696 0.00001 0.00000 0.00000 0.00000 - C 4.60848 3.71178 -0.03691 -0.05343 -0.09717 0.00911 295.01793 3.44370 314.73448 0.00845 0.00000 0.00000 0.00000 - C 5.97288 3.54025 0.03168 0.04326 0.09869 -0.00985 -1528.16004 -201.30128 -661.04621 0.01445 0.00000 0.00000 0.00000 - C 4.63774 2.47436 10.19158 0.02180 -0.02302 -0.01990 -264.91663 769.14647 -1009.22619 0.01877 0.00000 0.00000 0.00000 - C 7.50827 2.50268 9.91730 -0.02375 -0.04282 0.03167 231.36858 93.74465 623.13694 0.02626 0.00000 0.00000 0.00000 - C 5.37391 3.66696 10.10531 -0.01231 0.02506 -0.01734 1829.99570 453.88328 1147.23479 -0.01679 0.00000 0.00000 0.00000 - C 6.80843 3.66346 9.96995 -0.02958 0.08372 0.01425 1478.28132 574.40562 352.31751 0.00628 0.00000 0.00000 0.00000 -32 -time= 87.000 (fs) Energy= -186.43487 (Hartree) Temperature= 1358.738 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.38633 -0.02983 -0.10156 0.03946 -0.01829 0.00482 -1866.19820 -703.89153 -1173.26005 0.00951 0.00000 0.00000 0.00000 - C 2.44674 0.07359 -0.23872 0.01030 -0.00452 0.03966 -701.61640 623.47310 -1040.20449 -0.00354 0.00000 0.00000 0.00000 - C 0.36676 1.20724 0.02443 -0.05659 0.02418 -0.02560 -137.34311 493.71426 939.79086 -0.01623 0.00000 0.00000 0.00000 - C 1.73798 1.31489 -0.05211 0.02142 -0.03001 -0.02135 -722.30146 1081.17645 460.85788 0.01334 0.00000 0.00000 0.00000 - C 0.40063 -0.01809 9.92363 -0.00444 0.02488 0.02000 -513.96451 94.60217 1293.49309 0.00241 0.00000 0.00000 0.00000 - C 3.19641 0.08940 10.25016 -0.01652 -0.02356 -0.02773 -266.52914 771.09778 -480.29811 -0.01420 0.00000 0.00000 0.00000 - C 1.04807 1.23931 10.04240 0.02124 0.01206 0.02379 726.86533 -509.96781 -246.05671 0.01221 0.00000 0.00000 0.00000 - C 2.43380 1.34562 10.29116 0.06384 -0.05099 -0.03781 -1225.19146 1331.74300 -117.58271 -0.01208 0.00000 0.00000 0.00000 - C -0.38705 2.47016 -0.07578 -0.02320 -0.07543 -0.00342 101.04825 -188.31766 51.41787 0.00105 0.00000 0.00000 0.00000 - C 2.47262 2.52471 -0.07993 -0.03057 0.00031 0.01479 764.02312 538.53412 242.56949 0.01684 0.00000 0.00000 0.00000 - C 0.30155 3.61422 -0.29455 0.04529 0.09118 0.05085 -1493.28329 -13.67697 -435.36619 -0.00449 0.00000 0.00000 0.00000 - C 1.77262 3.79576 -0.09531 -0.03885 -0.07231 -0.03673 313.27073 102.16242 1679.13598 -0.00894 0.00000 0.00000 0.00000 - C 0.37531 2.47594 10.09952 0.01212 -0.00294 -0.04559 252.52543 -644.28129 1406.27867 -0.00145 0.00000 0.00000 0.00000 - C 3.26019 2.50970 10.14804 -0.06843 0.01850 0.02158 441.51730 970.00072 -1620.12887 0.00802 0.00000 0.00000 0.00000 - C 1.13659 3.67685 9.92349 -0.04699 0.01138 0.03320 1528.69241 -594.32209 -548.52489 0.00145 0.00000 0.00000 0.00000 - C 2.49422 3.74565 10.13072 0.05278 0.00245 -0.00227 -270.63865 -334.33689 78.65929 0.01119 0.00000 0.00000 0.00000 - C 3.85967 -0.05911 -0.11860 0.02785 0.06577 -0.00589 -829.10970 -622.63819 180.11123 0.00610 0.00000 0.00000 0.00000 - C 6.77564 -0.10235 0.08709 -0.06812 0.00070 -0.03620 1512.45299 -1155.16043 1103.50247 -0.02260 0.00000 0.00000 0.00000 - C 4.63914 1.18128 -0.11452 -0.07695 -0.01397 0.01893 382.95755 -810.80826 -1301.46017 -0.00606 0.00000 0.00000 0.00000 - C 6.01758 1.11678 -0.08624 0.02615 0.00986 0.02031 -322.92775 -117.77902 -1611.02777 0.01022 0.00000 0.00000 0.00000 - C 4.60702 -0.02577 9.99933 0.02566 0.02064 0.04385 603.47600 -1826.27187 -1719.61956 -0.01054 0.00000 0.00000 0.00000 - C 7.51885 0.05476 10.08696 -0.03131 -0.03519 -0.03199 463.46065 698.70695 1885.52372 -0.01560 0.00000 0.00000 0.00000 - C 5.34547 1.19246 10.03624 -0.02038 0.03949 0.01721 3001.49601 -1550.16084 -699.31435 0.00656 0.00000 0.00000 0.00000 - C 6.74170 1.28520 10.09454 0.04585 -0.03390 -0.02268 121.76478 -51.00039 1211.87449 -0.01298 0.00000 0.00000 0.00000 - C 3.83324 2.39032 0.03337 0.08552 0.04729 -0.03475 -2348.17595 590.53976 274.54476 -0.01967 0.00000 0.00000 0.00000 - C 6.66284 2.38061 -0.10101 0.04949 -0.02350 0.01432 -1416.22673 -125.77562 -647.12571 -0.00218 0.00000 0.00000 0.00000 - C 4.60930 3.70771 -0.03325 -0.07398 -0.09086 0.00759 81.93804 -406.65460 366.36451 0.01048 0.00000 0.00000 0.00000 - C 5.95878 3.54232 0.02437 0.06281 0.08970 -0.00665 -1410.10711 206.86789 -730.71089 0.01618 0.00000 0.00000 0.00000 - C 4.63590 2.48140 10.18022 0.04164 -0.03506 -0.01913 -184.07163 704.47631 -1136.07011 0.00829 0.00000 0.00000 0.00000 - C 7.50968 2.50185 9.92513 -0.01890 -0.03788 0.03313 140.89505 -83.06794 783.04029 0.02140 0.00000 0.00000 0.00000 - C 5.39246 3.67275 10.11654 -0.02515 0.01330 -0.02229 1855.40943 578.87534 1122.36591 -0.01034 0.00000 0.00000 0.00000 - C 6.82259 3.67298 9.97422 -0.03106 0.07676 0.01707 1415.89203 952.14113 427.22007 0.00565 0.00000 0.00000 0.00000 -32 -time= 88.000 (fs) Energy= -186.40817 (Hartree) Temperature= 1291.307 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.40405 -0.03792 -0.11355 0.06680 -0.00879 0.00749 -1772.49035 -808.39516 -1198.73612 0.01600 0.00000 0.00000 0.00000 - C 2.43989 0.07988 -0.24786 0.00954 -0.00963 0.04467 -685.47956 628.65720 -913.65719 -0.00504 0.00000 0.00000 0.00000 - C 0.36295 1.21339 0.03312 -0.05853 0.01638 -0.02889 -381.20221 614.82768 868.30044 -0.02071 0.00000 0.00000 0.00000 - C 1.73138 1.32486 -0.04822 0.02393 -0.03574 -0.02285 -660.10600 996.75458 388.66864 0.01039 0.00000 0.00000 0.00000 - C 0.39511 -0.01606 9.93791 0.01094 0.01657 0.01697 -552.69087 203.15294 1427.99102 -0.00169 0.00000 0.00000 0.00000 - C 3.19294 0.09641 10.24400 -0.00971 -0.02748 -0.02858 -346.51115 701.78132 -615.99546 -0.02236 0.00000 0.00000 0.00000 - C 1.05651 1.23452 10.04085 0.00631 0.01552 0.02548 844.68092 -478.97202 -155.48332 0.01922 0.00000 0.00000 0.00000 - C 2.42377 1.35730 10.28834 0.08299 -0.05782 -0.03902 -1003.78261 1168.62764 -281.64500 -0.01131 0.00000 0.00000 0.00000 - C -0.38697 2.46502 -0.07539 -0.03208 -0.06828 -0.00350 7.19910 -513.57310 38.88388 0.00398 0.00000 0.00000 0.00000 - C 2.47927 2.53032 -0.07679 -0.05752 0.00049 0.01514 664.88113 560.79028 314.23077 0.02733 0.00000 0.00000 0.00000 - C 0.28795 3.61792 -0.29693 0.05570 0.08180 0.05200 -1360.47107 370.11159 -238.10093 -0.00754 0.00000 0.00000 0.00000 - C 1.77424 3.79377 -0.07941 -0.04622 -0.06086 -0.04265 161.69020 -198.64645 1589.51028 -0.01514 0.00000 0.00000 0.00000 - C 0.37844 2.46912 10.11221 0.01223 0.00206 -0.04971 313.43782 -681.75050 1268.69346 -0.00429 0.00000 0.00000 0.00000 - C 3.26189 2.52056 10.13212 -0.06585 0.00973 0.02414 170.26364 1085.70581 -1592.35917 0.00901 0.00000 0.00000 0.00000 - C 1.15049 3.67116 9.91919 -0.07101 0.01452 0.03606 1390.09967 -569.46500 -430.05677 -0.00092 0.00000 0.00000 0.00000 - C 2.49364 3.74228 10.13144 0.06213 0.01491 -0.00391 -58.71250 -337.04231 72.03011 0.02078 0.00000 0.00000 0.00000 - C 3.85223 -0.06280 -0.11698 0.03260 0.06617 -0.00812 -743.98081 -369.63900 162.14327 0.00822 0.00000 0.00000 0.00000 - C 6.78848 -0.11432 0.09703 -0.10110 0.01119 -0.04016 1284.16694 -1197.17198 993.70618 -0.02009 0.00000 0.00000 0.00000 - C 4.63987 1.17227 -0.12724 -0.08647 -0.00654 0.02151 73.53406 -901.24981 -1272.45046 -0.01104 0.00000 0.00000 0.00000 - C 6.01533 1.11597 -0.10212 0.02813 0.00366 0.02517 -225.25928 -80.78843 -1588.24136 0.00740 0.00000 0.00000 0.00000 - C 4.61437 -0.04387 9.98331 0.02485 0.04051 0.04850 735.11422 -1810.33235 -1601.85115 -0.01234 0.00000 0.00000 0.00000 - C 7.52235 0.06053 10.10520 -0.02728 -0.03875 -0.03328 349.54060 577.57733 1823.93506 -0.01217 0.00000 0.00000 0.00000 - C 5.37580 1.17802 10.02970 -0.05761 0.04648 0.01634 3032.36148 -1444.04304 -654.10748 0.00573 0.00000 0.00000 0.00000 - C 6.74490 1.28324 10.10617 0.05780 -0.02908 -0.02198 319.75733 -195.85923 1163.30041 -0.00309 0.00000 0.00000 0.00000 - C 3.81245 2.39845 0.03476 0.12161 0.03288 -0.03516 -2079.08092 812.83985 138.60371 -0.01770 0.00000 0.00000 0.00000 - C 6.65022 2.37832 -0.10713 0.05424 -0.01878 0.01363 -1262.71333 -229.70538 -612.08146 -0.00367 0.00000 0.00000 0.00000 - C 4.60703 3.69966 -0.02912 -0.08971 -0.07974 0.00591 -226.70616 -805.44465 412.48562 0.01147 0.00000 0.00000 0.00000 - C 5.94678 3.54825 0.01650 0.07919 0.07587 -0.00381 -1200.21511 592.98281 -787.28569 0.01613 0.00000 0.00000 0.00000 - C 4.63574 2.48724 10.16761 0.05618 -0.04278 -0.01738 -15.72540 584.08833 -1261.05002 -0.00266 0.00000 0.00000 0.00000 - C 7.51035 2.49939 9.93466 -0.01379 -0.02901 0.03410 66.71173 -245.98753 953.00913 0.01474 0.00000 0.00000 0.00000 - C 5.41068 3.67932 10.12726 -0.03720 0.00126 -0.02682 1821.61538 657.46361 1071.95809 -0.00348 0.00000 0.00000 0.00000 - C 6.83599 3.68611 9.97938 -0.03099 0.06338 0.01946 1340.07308 1312.70496 515.65153 0.00484 0.00000 0.00000 0.00000 -32 -time= 89.000 (fs) Energy= -186.38268 (Hartree) Temperature= 1204.571 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.41961 -0.04667 -0.12566 0.08996 0.00174 0.01011 -1555.45707 -874.66985 -1210.69364 0.02253 0.00000 0.00000 0.00000 - C 2.43319 0.08598 -0.25545 0.00849 -0.01571 0.04940 -670.13969 610.84034 -758.76834 -0.00700 0.00000 0.00000 0.00000 - C 0.35654 1.22045 0.04090 -0.05621 0.00727 -0.03207 -641.38035 706.01505 778.02725 -0.02395 0.00000 0.00000 0.00000 - C 1.72554 1.33368 -0.04516 0.02446 -0.04044 -0.02369 -583.27644 882.37978 306.45813 0.00712 0.00000 0.00000 0.00000 - C 0.38984 -0.01326 9.95342 0.02563 0.00844 0.01363 -526.63839 280.24691 1551.00583 -0.00588 0.00000 0.00000 0.00000 - C 3.18894 0.10253 10.23641 -0.00081 -0.03081 -0.02897 -399.91369 611.46618 -758.70180 -0.02950 0.00000 0.00000 0.00000 - C 1.06553 1.23021 10.04031 -0.00855 0.01777 0.02672 901.78776 -430.98109 -53.96426 0.02566 0.00000 0.00000 0.00000 - C 2.41686 1.36698 10.28378 0.09885 -0.06264 -0.03979 -690.77786 967.50433 -456.16506 -0.01021 0.00000 0.00000 0.00000 - C -0.38825 2.45683 -0.07514 -0.03796 -0.05414 -0.00442 -127.57068 -819.58455 25.44238 0.00631 0.00000 0.00000 0.00000 - C 2.48373 2.53615 -0.07290 -0.08174 -0.00099 0.01501 446.81157 583.12329 389.22956 0.03700 0.00000 0.00000 0.00000 - C 0.27620 3.62520 -0.29721 0.06253 0.06469 0.05298 -1175.22501 727.82459 -27.92701 -0.01087 0.00000 0.00000 0.00000 - C 1.77397 3.78915 -0.06474 -0.05133 -0.04562 -0.04795 -27.02550 -462.00735 1467.39751 -0.02069 0.00000 0.00000 0.00000 - C 0.38220 2.46214 10.12326 0.01109 0.00715 -0.05285 376.24407 -697.77362 1105.25705 -0.00618 0.00000 0.00000 0.00000 - C 3.26089 2.53222 10.11663 -0.05654 -0.00088 0.02626 -100.77750 1165.91985 -1548.46326 0.00911 0.00000 0.00000 0.00000 - C 1.16190 3.66587 9.91625 -0.08998 0.01758 0.03903 1141.46971 -528.94133 -293.90643 -0.00397 0.00000 0.00000 0.00000 - C 2.49564 3.73942 10.13202 0.06534 0.02696 -0.00584 200.67910 -286.47552 58.07687 0.02991 0.00000 0.00000 0.00000 - C 3.84589 -0.06385 -0.11564 0.03430 0.06267 -0.01001 -633.69235 -104.49153 133.73341 0.01069 0.00000 0.00000 0.00000 - C 6.79753 -0.12626 0.10563 -0.12915 0.02091 -0.04317 905.03486 -1193.41485 860.49267 -0.01650 0.00000 0.00000 0.00000 - C 4.63699 1.16266 -0.13952 -0.08809 0.00107 0.02372 -287.80768 -961.41146 -1228.05422 -0.01556 0.00000 0.00000 0.00000 - C 6.01418 1.11529 -0.11752 0.02524 -0.00170 0.02947 -115.00561 -68.29830 -1539.85853 0.00409 0.00000 0.00000 0.00000 - C 4.62304 -0.06092 9.96875 0.02241 0.05903 0.05240 866.28704 -1705.31215 -1455.74671 -0.01398 0.00000 0.00000 0.00000 - C 7.52482 0.06489 10.12269 -0.02142 -0.04021 -0.03387 247.33419 435.35706 1749.71777 -0.00772 0.00000 0.00000 0.00000 - C 5.40479 1.16502 10.02361 -0.09172 0.05069 0.01437 2899.55677 -1300.65400 -609.09789 0.00522 0.00000 0.00000 0.00000 - C 6.75065 1.27999 10.11730 0.06749 -0.02284 -0.02060 574.59948 -325.37749 1112.74745 0.00678 0.00000 0.00000 0.00000 - C 3.79603 2.40826 0.03472 0.15056 0.01850 -0.03499 -1642.42748 980.61998 -4.46332 -0.01472 0.00000 0.00000 0.00000 - C 6.63942 2.37515 -0.11290 0.05715 -0.01207 0.01287 -1080.08912 -317.07868 -576.94014 -0.00424 0.00000 0.00000 0.00000 - C 4.60091 3.68796 -0.02460 -0.09715 -0.06486 0.00417 -612.52153 -1170.23374 452.17522 0.01145 0.00000 0.00000 0.00000 - C 5.93768 3.55758 0.00818 0.08901 0.05869 -0.00137 -910.32080 933.78133 -831.88935 0.01433 0.00000 0.00000 0.00000 - C 4.63794 2.49149 10.15381 0.06440 -0.04694 -0.01497 220.16367 425.12987 -1379.95120 -0.01348 0.00000 0.00000 0.00000 - C 7.51046 2.49562 9.94597 -0.00829 -0.01713 0.03443 11.06273 -377.00314 1130.94086 0.00688 0.00000 0.00000 0.00000 - C 5.42799 3.68619 10.13723 -0.04755 -0.01037 -0.03086 1730.90478 686.53925 997.75375 0.00339 0.00000 0.00000 0.00000 - C 6.84857 3.70238 9.98554 -0.03029 0.04420 0.02141 1258.11100 1626.96087 616.13545 0.00397 0.00000 0.00000 0.00000 -32 -time= 90.000 (fs) Energy= -186.36279 (Hartree) Temperature= 1130.667 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.43191 -0.05564 -0.13775 0.10447 0.01317 0.01349 -1230.43586 -897.29835 -1209.73561 0.02800 0.00000 0.00000 0.00000 - C 2.42661 0.09164 -0.26122 0.00738 -0.02166 0.05366 -657.38584 565.70939 -577.09749 -0.00936 0.00000 0.00000 0.00000 - C 0.34754 1.22806 0.04759 -0.04978 -0.00324 -0.03502 -899.72816 760.77929 669.73837 -0.02559 0.00000 0.00000 0.00000 - C 1.72054 1.34111 -0.04298 0.02310 -0.04408 -0.02384 -500.40254 742.53570 217.26134 0.00393 0.00000 0.00000 0.00000 - C 0.38547 -0.01001 9.97003 0.03866 0.00082 0.01019 -436.92302 325.33971 1661.36398 -0.00979 0.00000 0.00000 0.00000 - C 3.18477 0.10756 10.22735 0.00947 -0.03329 -0.02890 -417.05257 502.82498 -906.58696 -0.03513 0.00000 0.00000 0.00000 - C 1.07450 1.22650 10.04088 -0.02151 0.01885 0.02762 896.70200 -371.00298 56.49114 0.03105 0.00000 0.00000 0.00000 - C 2.41387 1.37435 10.27739 0.11003 -0.06544 -0.04035 -298.75462 737.22553 -639.21325 -0.00884 0.00000 0.00000 0.00000 - C -0.39117 2.44607 -0.07506 -0.04152 -0.03426 -0.00596 -291.57261 -1075.35378 7.63258 0.00814 0.00000 0.00000 0.00000 - C 2.48492 2.54214 -0.06824 -0.09799 -0.00456 0.01474 118.35831 598.93327 465.59321 0.04460 0.00000 0.00000 0.00000 - C 0.26667 3.63545 -0.29527 0.06661 0.04162 0.05353 -952.51584 1024.81341 193.83408 -0.01355 0.00000 0.00000 0.00000 - C 1.77153 3.78245 -0.05158 -0.05461 -0.02801 -0.05242 -243.82742 -669.66923 1315.93213 -0.02487 0.00000 0.00000 0.00000 - C 0.38656 2.45523 10.13247 0.00877 0.01218 -0.05481 435.75498 -691.62526 920.80362 -0.00681 0.00000 0.00000 0.00000 - C 3.25747 2.54424 10.10172 -0.04097 -0.01315 0.02787 -342.00849 1202.17049 -1491.12614 0.00852 0.00000 0.00000 0.00000 - C 1.16992 3.66113 9.91485 -0.10156 0.02069 0.04220 802.13181 -473.13425 -139.90892 -0.00787 0.00000 0.00000 0.00000 - C 2.50047 3.73759 10.13237 0.06096 0.03804 -0.00819 482.32317 -182.91006 35.41085 0.03805 0.00000 0.00000 0.00000 - C 3.84078 -0.06229 -0.11468 0.03237 0.05526 -0.01149 -511.17477 155.45548 96.15015 0.01356 0.00000 0.00000 0.00000 - C 6.80146 -0.13772 0.11272 -0.14746 0.03026 -0.04602 392.88107 -1146.35107 708.36369 -0.01269 0.00000 0.00000 0.00000 - C 4.63031 1.15276 -0.15123 -0.08189 0.00951 0.02559 -668.14982 -989.84223 -1170.42531 -0.01926 0.00000 0.00000 0.00000 - C 6.01405 1.11451 -0.13221 0.01776 -0.00637 0.03316 -12.80410 -77.80585 -1468.72841 0.00060 0.00000 0.00000 0.00000 - C 4.63294 -0.07608 9.95590 0.01844 0.07539 0.05540 990.18818 -1515.46426 -1285.31781 -0.01533 0.00000 0.00000 0.00000 - C 7.52648 0.06770 10.13936 -0.01357 -0.03923 -0.03375 165.70108 281.15052 1667.14743 -0.00207 0.00000 0.00000 0.00000 - C 5.43092 1.15370 10.01791 -0.11939 0.05334 0.01175 2613.13598 -1132.02106 -569.58492 0.00478 0.00000 0.00000 0.00000 - C 6.75943 1.27566 10.12794 0.07226 -0.01563 -0.01884 878.07982 -432.55806 1064.14044 0.01561 0.00000 0.00000 0.00000 - C 3.78537 2.41918 0.03320 0.16677 0.00392 -0.03466 -1065.55130 1091.99957 -151.82951 -0.01149 0.00000 0.00000 0.00000 - C 6.63065 2.37136 -0.11833 0.05857 -0.00420 0.01197 -876.76905 -378.69038 -542.64668 -0.00391 0.00000 0.00000 0.00000 - C 4.59049 3.67313 -0.01975 -0.09358 -0.04649 0.00222 -1042.06999 -1483.08689 485.13879 0.01074 0.00000 0.00000 0.00000 - C 5.93200 3.56971 -0.00048 0.08976 0.03920 0.00065 -567.21887 1212.55319 -866.22433 0.01113 0.00000 0.00000 0.00000 - C 4.64293 2.49392 10.13891 0.06640 -0.04844 -0.01209 498.52954 242.28199 -1490.24871 -0.02393 0.00000 0.00000 0.00000 - C 7.51022 2.49100 9.95911 -0.00223 -0.00355 0.03398 -23.43446 -461.93710 1314.39202 -0.00130 0.00000 0.00000 0.00000 - C 5.44389 3.69285 10.14626 -0.05552 -0.02100 -0.03449 1590.19888 666.42212 902.06477 0.00986 0.00000 0.00000 0.00000 - C 6.86031 3.72106 9.99281 -0.03011 0.02032 0.02288 1173.79451 1868.55616 727.21545 0.00320 0.00000 0.00000 0.00000 -32 -time= 91.000 (fs) Energy= -186.35128 (Hartree) Temperature= 1098.389 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.44023 -0.06435 -0.14968 0.10681 0.02530 0.01839 -831.97039 -871.55441 -1192.97469 0.03125 0.00000 0.00000 0.00000 - C 2.42013 0.09658 -0.26492 0.00638 -0.02678 0.05726 -648.08801 493.35091 -370.61079 -0.01206 0.00000 0.00000 0.00000 - C 0.33615 1.23578 0.05304 -0.03971 -0.01531 -0.03759 -1138.65490 772.27871 544.63803 -0.02547 0.00000 0.00000 0.00000 - C 1.71634 1.34693 -0.04174 0.01993 -0.04658 -0.02327 -419.86457 581.80108 124.22121 0.00116 0.00000 0.00000 0.00000 - C 0.38258 -0.00661 9.98762 0.04917 -0.00610 0.00694 -288.88384 339.52656 1758.99738 -0.01317 0.00000 0.00000 0.00000 - C 3.18086 0.11135 10.21677 0.02060 -0.03469 -0.02836 -391.01680 379.51630 -1057.97345 -0.03895 0.00000 0.00000 0.00000 - C 1.08286 1.22346 10.04262 -0.03082 0.01897 0.02837 835.90017 -304.03302 174.41473 0.03490 0.00000 0.00000 0.00000 - C 2.41541 1.37922 10.26909 0.11518 -0.06622 -0.04089 153.78646 486.52409 -829.90014 -0.00740 0.00000 0.00000 0.00000 - C -0.39592 2.43353 -0.07523 -0.04355 -0.01077 -0.00768 -475.71464 -1254.80456 -17.16300 0.00969 0.00000 0.00000 0.00000 - C 2.48202 2.54813 -0.06281 -0.10192 -0.01031 0.01463 -289.58990 599.52043 542.88995 0.04893 0.00000 0.00000 0.00000 - C 0.25963 3.64779 -0.29102 0.06875 0.01487 0.05337 -703.99748 1233.53936 425.18615 -0.01465 0.00000 0.00000 0.00000 - C 1.76672 3.77436 -0.04019 -0.05621 -0.00956 -0.05568 -481.41377 -809.49089 1139.04546 -0.02706 0.00000 0.00000 0.00000 - C 0.39143 2.44859 10.13968 0.00556 0.01713 -0.05537 486.98594 -663.27487 720.83713 -0.00603 0.00000 0.00000 0.00000 - C 3.25221 2.55611 10.08749 -0.02063 -0.02667 0.02885 -525.50007 1186.59271 -1423.23058 0.00748 0.00000 0.00000 0.00000 - C 1.17394 3.65712 9.91518 -0.10447 0.02390 0.04560 401.77943 -401.76912 32.83923 -0.01257 0.00000 0.00000 0.00000 - C 2.50801 3.73730 10.13239 0.04873 0.04747 -0.01103 754.42382 -29.06506 2.15276 0.04472 0.00000 0.00000 0.00000 - C 3.83686 -0.05836 -0.11417 0.02649 0.04405 -0.01244 -392.03181 392.84161 51.01027 0.01674 0.00000 0.00000 0.00000 - C 6.79932 -0.14829 0.11810 -0.15202 0.03993 -0.04958 -213.88643 -1057.01813 538.32478 -0.00943 0.00000 0.00000 0.00000 - C 4.61997 1.14293 -0.16224 -0.06858 0.01939 0.02703 -1034.35532 -982.51736 -1101.51163 -0.02187 0.00000 0.00000 0.00000 - C 6.01467 1.11344 -0.14598 0.00675 -0.01032 0.03623 61.40489 -107.12635 -1377.82968 -0.00282 0.00000 0.00000 0.00000 - C 4.64394 -0.08856 9.94495 0.01321 0.08890 0.05739 1100.35964 -1248.63680 -1094.92474 -0.01625 0.00000 0.00000 0.00000 - C 7.52762 0.06895 10.15517 -0.00365 -0.03560 -0.03290 114.13664 125.57535 1580.32829 0.00497 0.00000 0.00000 0.00000 - C 5.45290 1.14425 10.01252 -0.13763 0.05537 0.00910 2197.58604 -945.22060 -539.02384 0.00415 0.00000 0.00000 0.00000 - C 6.77153 1.27054 10.13814 0.06940 -0.00793 -0.01716 1210.73348 -512.52071 1020.05460 0.02236 0.00000 0.00000 0.00000 - C 3.78137 2.43062 0.03017 0.16541 -0.01168 -0.03440 -399.81228 1144.52762 -302.52010 -0.00854 0.00000 0.00000 0.00000 - C 6.62405 2.36727 -0.12343 0.05864 0.00402 0.01093 -659.56356 -408.85132 -510.24039 -0.00301 0.00000 0.00000 0.00000 - C 4.57579 3.65585 -0.01464 -0.07784 -0.02394 -0.00019 -1469.78232 -1727.42398 510.48124 0.00998 0.00000 0.00000 0.00000 - C 5.92992 3.58388 -0.00940 0.08055 0.01774 0.00241 -208.69111 1417.30012 -892.10400 0.00715 0.00000 0.00000 0.00000 - C 4.65087 2.49438 10.12300 0.06311 -0.04790 -0.00895 794.01761 46.71420 -1590.24656 -0.03335 0.00000 0.00000 0.00000 - C 7.50989 2.48608 9.97412 0.00443 0.01022 0.03283 -33.59536 -492.09548 1500.57514 -0.00893 0.00000 0.00000 0.00000 - C 5.45798 3.69885 10.15412 -0.06071 -0.03010 -0.03763 1409.31760 600.15384 786.88312 0.01539 0.00000 0.00000 0.00000 - C 6.87117 3.74122 10.00129 -0.03131 -0.00677 0.02383 1085.98085 2015.63976 847.37411 0.00268 0.00000 0.00000 0.00000 -32 -time= 92.000 (fs) Energy= -186.34784 (Hartree) Temperature= 1120.639 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.44433 -0.07229 -0.16122 0.09607 0.03782 0.02517 -409.94795 -793.22552 -1153.97704 0.03147 0.00000 0.00000 0.00000 - C 2.41371 0.10054 -0.26634 0.00573 -0.03070 0.05989 -642.07260 396.65871 -141.94993 -0.01504 0.00000 0.00000 0.00000 - C 0.32273 1.24311 0.05708 -0.02661 -0.02875 -0.03963 -1341.98327 732.70048 404.18804 -0.02382 0.00000 0.00000 0.00000 - C 1.71284 1.35097 -0.04144 0.01506 -0.04774 -0.02195 -349.60057 404.77890 30.44564 -0.00103 0.00000 0.00000 0.00000 - C 0.38167 -0.00336 10.00607 0.05656 -0.01238 0.00394 -91.57575 324.79783 1844.51728 -0.01577 0.00000 0.00000 0.00000 - C 3.17769 0.11381 10.20466 0.03209 -0.03476 -0.02738 -317.02419 245.95014 -1211.01645 -0.04074 0.00000 0.00000 0.00000 - C 1.09019 1.22112 10.04561 -0.03507 0.01846 0.02897 733.20950 -234.10882 299.15852 0.03685 0.00000 0.00000 0.00000 - C 2.42184 1.38146 10.25881 0.11336 -0.06505 -0.04143 642.55384 223.93097 -1028.25357 -0.00614 0.00000 0.00000 0.00000 - C -0.40266 2.42012 -0.07573 -0.04456 0.01411 -0.00925 -673.90012 -1340.27099 -49.97687 0.01119 0.00000 0.00000 0.00000 - C 2.47475 2.55389 -0.05660 -0.09210 -0.01801 0.01446 -727.00521 575.42080 621.74575 0.04918 0.00000 0.00000 0.00000 - C 0.25525 3.66114 -0.28439 0.06927 -0.01289 0.05228 -437.77943 1335.55433 663.01524 -0.01364 0.00000 0.00000 0.00000 - C 1.75939 3.76560 -0.03077 -0.05605 0.00851 -0.05761 -732.98392 -875.58691 941.62868 -0.02693 0.00000 0.00000 0.00000 - C 0.39669 2.44247 10.14479 0.00170 0.02180 -0.05445 525.93993 -612.59566 511.34058 -0.00378 0.00000 0.00000 0.00000 - C 3.24592 2.56723 10.07401 0.00231 -0.04065 0.02899 -629.00435 1112.56688 -1347.66968 0.00618 0.00000 0.00000 0.00000 - C 1.17370 3.65397 9.91744 -0.09891 0.02731 0.04896 -24.22514 -314.23059 225.45204 -0.01779 0.00000 0.00000 0.00000 - C 2.51784 3.73899 10.13195 0.02998 0.05427 -0.01416 983.29679 169.40495 -44.11426 0.04957 0.00000 0.00000 0.00000 - C 3.83393 -0.05246 -0.11417 0.01671 0.02927 -0.01269 -293.33611 590.49366 0.37183 0.01984 0.00000 0.00000 0.00000 - C 6.79073 -0.15752 0.12157 -0.14121 0.05051 -0.05424 -859.36829 -923.17608 347.28948 -0.00713 0.00000 0.00000 0.00000 - C 4.60641 1.13361 -0.17248 -0.04955 0.03095 0.02796 -1355.61510 -932.56317 -1023.25871 -0.02333 0.00000 0.00000 0.00000 - C 6.01558 1.11190 -0.15868 -0.00642 -0.01321 0.03861 91.73395 -153.89675 -1269.80624 -0.00600 0.00000 0.00000 0.00000 - C 4.65585 -0.09772 9.93606 0.00697 0.09889 0.05830 1191.10564 -915.21859 -888.93108 -0.01655 0.00000 0.00000 0.00000 - C 7.52864 0.06875 10.17009 0.00816 -0.02935 -0.03138 102.44937 -19.96653 1492.74919 0.01317 0.00000 0.00000 0.00000 - C 5.46980 1.13682 10.00734 -0.14440 0.05741 0.00708 1689.85909 -742.90722 -518.08944 0.00296 0.00000 0.00000 0.00000 - C 6.78695 1.26492 10.14795 0.05755 -0.00031 -0.01596 1541.08060 -562.25397 980.66133 0.02642 0.00000 0.00000 0.00000 - C 3.78419 2.44194 0.02560 0.14433 -0.02980 -0.03413 282.21948 1132.15781 -456.71080 -0.00579 0.00000 0.00000 0.00000 - C 6.61971 2.36322 -0.12824 0.05732 0.01173 0.00977 -434.35327 -405.05537 -480.68148 -0.00217 0.00000 0.00000 0.00000 - C 4.55735 3.63702 -0.00938 -0.05062 0.00390 -0.00331 -1843.89636 -1883.37555 526.02045 0.01000 0.00000 0.00000 0.00000 - C 5.93115 3.59925 -0.01851 0.06252 -0.00566 0.00405 123.00601 1537.22676 -910.55645 0.00318 0.00000 0.00000 0.00000 - C 4.66171 2.49285 10.10622 0.05584 -0.04580 -0.00563 1084.57877 -153.01130 -1678.82282 -0.04115 0.00000 0.00000 0.00000 - C 7.50973 2.48143 9.99098 0.01147 0.02280 0.03092 -16.05136 -464.93406 1686.58110 -0.01532 0.00000 0.00000 0.00000 - C 5.46998 3.70378 10.16066 -0.06297 -0.03720 -0.04032 1199.44002 492.93539 654.01582 0.01965 0.00000 0.00000 0.00000 - C 6.88106 3.76174 10.01103 -0.03447 -0.03556 0.02421 989.25000 2051.79949 974.63386 0.00243 0.00000 0.00000 0.00000 -32 -time= 93.000 (fs) Energy= -186.34930 (Hartree) Temperature= 1187.760 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.44452 -0.07888 -0.17206 0.07472 0.05019 0.03324 -19.28253 -658.95041 -1083.98515 0.02844 0.00000 0.00000 0.00000 - C 2.40733 0.10334 -0.26529 0.00545 -0.03337 0.06133 -637.87919 280.03895 105.09115 -0.01817 0.00000 0.00000 0.00000 - C 0.30778 1.24946 0.05958 -0.01145 -0.04288 -0.04111 -1495.17911 634.63281 250.30564 -0.02110 0.00000 0.00000 0.00000 - C 1.70987 1.35314 -0.04205 0.00865 -0.04751 -0.01992 -297.19071 216.86507 -60.76297 -0.00259 0.00000 0.00000 0.00000 - C 0.38310 -0.00053 10.02525 0.06030 -0.01784 0.00123 143.03295 282.86275 1918.04003 -0.01740 0.00000 0.00000 0.00000 - C 3.17577 0.11489 10.19103 0.04363 -0.03337 -0.02599 -192.09186 107.62092 -1363.38995 -0.04041 0.00000 0.00000 0.00000 - C 1.09628 1.21948 10.04991 -0.03351 0.01764 0.02940 608.62725 -163.83941 430.03992 0.03668 0.00000 0.00000 0.00000 - C 2.43322 1.38103 10.24647 0.10424 -0.06198 -0.04186 1138.34345 -42.25164 -1233.96231 -0.00516 0.00000 0.00000 0.00000 - C -0.41148 2.40690 -0.07664 -0.04443 0.03814 -0.01033 -881.81545 -1322.44948 -90.37367 0.01280 0.00000 0.00000 0.00000 - C 2.46339 2.55906 -0.04958 -0.07111 -0.02682 0.01389 -1136.14634 517.60036 701.68005 0.04528 0.00000 0.00000 0.00000 - C 0.25365 3.67437 -0.27536 0.06783 -0.03921 0.05019 -160.48091 1322.73410 902.97850 -0.01054 0.00000 0.00000 0.00000 - C 1.74948 3.75693 -0.02348 -0.05367 0.02500 -0.05802 -990.95718 -866.89991 728.86941 -0.02451 0.00000 0.00000 0.00000 - C 0.40218 2.43707 10.14778 -0.00241 0.02600 -0.05191 549.32963 -539.97870 298.54159 -0.00022 0.00000 0.00000 0.00000 - C 3.23953 2.57700 10.06134 0.02537 -0.05358 0.02830 -638.76771 976.29491 -1267.61512 0.00468 0.00000 0.00000 0.00000 - C 1.16930 3.65188 9.92181 -0.08598 0.03083 0.05183 -440.23232 -209.27306 437.96691 -0.02303 0.00000 0.00000 0.00000 - C 2.52924 3.74302 10.13090 0.00729 0.05706 -0.01727 1139.53567 402.51537 -104.93868 0.05237 0.00000 0.00000 0.00000 - C 3.83160 -0.04514 -0.11470 0.00357 0.01160 -0.01211 -232.26894 731.65244 -52.88729 0.02223 0.00000 0.00000 0.00000 - C 6.77594 -0.16492 0.12288 -0.11659 0.06225 -0.05965 -1478.77153 -739.64506 130.29502 -0.00566 0.00000 0.00000 0.00000 - C 4.59036 1.12529 -0.18185 -0.02643 0.04390 0.02820 -1605.55374 -831.44717 -937.51309 -0.02372 0.00000 0.00000 0.00000 - C 6.01626 1.10976 -0.17015 -0.02021 -0.01446 0.04032 67.61072 -214.09899 -1146.95121 -0.00902 0.00000 0.00000 0.00000 - C 4.66843 -0.10300 9.92934 0.00003 0.10472 0.05817 1257.17382 -528.29431 -671.64388 -0.01621 0.00000 0.00000 0.00000 - C 7.53004 0.06732 10.18417 0.02130 -0.02088 -0.02918 139.87254 -143.77815 1407.14540 0.02206 0.00000 0.00000 0.00000 - C 5.48116 1.13157 10.00230 -0.13966 0.05972 0.00609 1135.84235 -524.80471 -504.36636 0.00119 0.00000 0.00000 0.00000 - C 6.80525 1.25911 10.15739 0.03721 0.00701 -0.01559 1830.30902 -580.92668 943.97409 0.02768 0.00000 0.00000 0.00000 - C 3.79316 2.45236 0.01946 0.10567 -0.05215 -0.03349 896.87707 1042.02161 -614.13421 -0.00284 0.00000 0.00000 0.00000 - C 6.61764 2.35954 -0.13278 0.05432 0.01821 0.00849 -207.14187 -368.32425 -454.51789 -0.00203 0.00000 0.00000 0.00000 - C 4.53622 3.61777 -0.00410 -0.01453 0.03788 -0.00706 -2113.40877 -1925.17881 528.35373 0.01140 0.00000 0.00000 0.00000 - C 5.93504 3.61486 -0.02773 0.03817 -0.03078 0.00550 389.26768 1560.96893 -921.68726 0.00001 0.00000 0.00000 0.00000 - C 4.67524 2.48935 10.08867 0.04585 -0.04238 -0.00221 1352.53643 -350.01388 -1754.36013 -0.04697 0.00000 0.00000 0.00000 - C 7.51004 2.47759 10.00967 0.01842 0.03317 0.02827 31.59050 -383.55527 1868.49947 -0.02013 0.00000 0.00000 0.00000 - C 5.47970 3.70730 10.16571 -0.06245 -0.04182 -0.04251 972.12979 351.97871 504.92940 0.02240 0.00000 0.00000 0.00000 - C 6.88981 3.78140 10.02210 -0.03957 -0.06432 0.02397 875.08930 1965.92298 1106.37888 0.00247 0.00000 0.00000 0.00000 -32 -time= 94.000 (fs) Energy= -186.35165 (Hartree) Temperature= 1274.019 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.44159 -0.08355 -0.18182 0.04764 0.06123 0.04141 293.60472 -467.62886 -976.16724 0.02254 0.00000 0.00000 0.00000 - C 2.40100 0.10482 -0.26164 0.00548 -0.03491 0.06134 -633.61013 148.20843 365.40915 -0.02114 0.00000 0.00000 0.00000 - C 0.29191 1.25419 0.06044 0.00426 -0.05623 -0.04211 -1586.80817 473.26471 85.11024 -0.01787 0.00000 0.00000 0.00000 - C 1.70718 1.35338 -0.04351 0.00116 -0.04595 -0.01730 -269.55926 23.88798 -146.12073 -0.00347 0.00000 0.00000 0.00000 - C 0.38710 0.00163 10.04504 0.06022 -0.02219 -0.00117 400.13602 216.25918 1979.09342 -0.01793 0.00000 0.00000 0.00000 - C 3.17563 0.11460 10.17590 0.05487 -0.03044 -0.02429 -14.68943 -29.20098 -1512.20388 -0.03794 0.00000 0.00000 0.00000 - C 1.10113 1.21854 10.05557 -0.02632 0.01665 0.02936 485.81426 -94.61141 565.87680 0.03437 0.00000 0.00000 0.00000 - C 2.44931 1.37800 10.23201 0.08836 -0.05693 -0.04184 1608.80253 -303.46624 -1445.55873 -0.00440 0.00000 0.00000 0.00000 - C -0.42242 2.39489 -0.07800 -0.04222 0.05918 -0.01069 -1093.89373 -1201.01946 -136.36358 0.01451 0.00000 0.00000 0.00000 - C 2.44872 2.56326 -0.04178 -0.04421 -0.03559 0.01244 -1467.57949 420.19857 780.37309 0.03780 0.00000 0.00000 0.00000 - C 0.25484 3.68634 -0.26396 0.06327 -0.06163 0.04718 119.36601 1196.81846 1139.81961 -0.00584 0.00000 0.00000 0.00000 - C 1.73703 3.74906 -0.01842 -0.04840 0.03871 -0.05676 -1244.98728 -787.30634 506.70683 -0.02023 0.00000 0.00000 0.00000 - C 0.40774 2.43260 10.14867 -0.00645 0.02954 -0.04784 555.24199 -446.64179 89.44643 0.00419 0.00000 0.00000 0.00000 - C 3.23402 2.58480 10.04948 0.04620 -0.06377 0.02679 -550.97048 780.01648 -1185.89820 0.00281 0.00000 0.00000 0.00000 - C 1.16116 3.65102 9.92850 -0.06749 0.03423 0.05370 -813.74376 -86.04669 668.12160 -0.02771 0.00000 0.00000 0.00000 - C 2.54127 3.74955 10.12910 -0.01601 0.05430 -0.02013 1203.32860 653.59413 -180.47126 0.05293 0.00000 0.00000 0.00000 - C 3.82936 -0.03713 -0.11575 -0.01167 -0.00777 -0.01072 -224.07902 801.64074 -105.24118 0.02331 0.00000 0.00000 0.00000 - C 6.75583 -0.16992 0.12172 -0.08222 0.07495 -0.06476 -2010.95895 -500.05874 -116.14487 -0.00443 0.00000 0.00000 0.00000 - C 4.57273 1.11858 -0.19032 -0.00133 0.05726 0.02774 -1763.22173 -671.52625 -846.57626 -0.02330 0.00000 0.00000 0.00000 - C 6.01611 1.10695 -0.18026 -0.03329 -0.01342 0.04132 -15.20477 -280.99037 -1011.28058 -0.01199 0.00000 0.00000 0.00000 - C 4.68136 -0.10404 9.92487 -0.00729 0.10576 0.05703 1293.96803 -104.42656 -447.22616 -0.01539 0.00000 0.00000 0.00000 - C 7.53238 0.06496 10.19742 0.03456 -0.01122 -0.02643 233.28612 -235.55032 1325.73119 0.03099 0.00000 0.00000 0.00000 - C 5.48699 1.12867 9.99736 -0.12506 0.06202 0.00630 583.09571 -289.59035 -493.53625 -0.00075 0.00000 0.00000 0.00000 - C 6.82565 1.25342 10.16645 0.01104 0.01396 -0.01606 2039.75913 -568.47203 906.09254 0.02632 0.00000 0.00000 0.00000 - C 3.80683 2.46090 0.01174 0.05510 -0.07928 -0.03220 1366.28557 853.65247 -772.56403 0.00077 0.00000 0.00000 0.00000 - C 6.61779 2.35651 -0.13710 0.04913 0.02284 0.00712 14.66450 -302.65409 -432.17495 -0.00298 0.00000 0.00000 0.00000 - C 4.51386 3.59954 0.00104 0.02654 0.07752 -0.01105 -2235.98085 -1822.41222 514.11145 0.01413 0.00000 0.00000 0.00000 - C 5.94065 3.62964 -0.03698 0.01075 -0.05697 0.00657 560.71570 1477.35995 -925.52673 -0.00181 0.00000 0.00000 0.00000 - C 4.69108 2.48397 10.07052 0.03410 -0.03767 0.00138 1584.30761 -537.97088 -1814.80368 -0.05049 0.00000 0.00000 0.00000 - C 7.51114 2.47504 10.03008 0.02464 0.04054 0.02491 109.78696 -255.57208 2041.54329 -0.02331 0.00000 0.00000 0.00000 - C 5.48708 3.70917 10.16913 -0.05961 -0.04363 -0.04426 738.51674 186.82264 341.28343 0.02346 0.00000 0.00000 0.00000 - C 6.89716 3.79893 10.03449 -0.04581 -0.09114 0.02320 734.60688 1753.42194 1239.13924 0.00285 0.00000 0.00000 0.00000 -32 -time= 95.000 (fs) Energy= -186.35295 (Hartree) Temperature= 1355.379 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.43658 -0.08579 -0.19011 0.02013 0.06929 0.04841 501.01892 -223.52737 -828.67356 0.01453 0.00000 0.00000 0.00000 - C 2.39472 0.10488 -0.25532 0.00550 -0.03547 0.05988 -627.53201 5.90978 632.11875 -0.02365 0.00000 0.00000 0.00000 - C 0.27580 1.25669 0.05955 0.01878 -0.06679 -0.04277 -1611.18459 250.30745 -89.05159 -0.01468 0.00000 0.00000 0.00000 - C 1.70446 1.35170 -0.04573 -0.00687 -0.04323 -0.01419 -271.87700 -167.99278 -222.51688 -0.00365 0.00000 0.00000 0.00000 - C 0.39373 0.00292 10.06531 0.05644 -0.02496 -0.00320 663.10895 129.06415 2026.84136 -0.01713 0.00000 0.00000 0.00000 - C 3.17777 0.11302 10.15936 0.06548 -0.02619 -0.02238 214.82156 -157.51169 -1654.26535 -0.03341 0.00000 0.00000 0.00000 - C 1.10502 1.21826 10.06261 -0.01461 0.01548 0.02852 388.47494 -27.37689 703.90196 0.03004 0.00000 0.00000 0.00000 - C 2.46952 1.37250 10.21542 0.06721 -0.04974 -0.04090 2021.80971 -550.06444 -1659.37443 -0.00370 0.00000 0.00000 0.00000 - C -0.43542 2.38504 -0.07985 -0.03662 0.07526 -0.01011 -1299.89328 -985.02872 -184.78686 0.01618 0.00000 0.00000 0.00000 - C 2.43180 2.56609 -0.03324 -0.01676 -0.04316 0.00991 -1691.85782 282.30011 853.24916 0.02775 0.00000 0.00000 0.00000 - C 0.25872 3.69604 -0.25028 0.05400 -0.07800 0.04323 387.64198 970.47421 1367.79421 -0.00032 0.00000 0.00000 0.00000 - C 1.72222 3.74260 -0.01559 -0.03942 0.04852 -0.05376 -1480.90714 -646.09597 282.38140 -0.01470 0.00000 0.00000 0.00000 - C 0.41317 2.42925 10.14759 -0.01005 0.03215 -0.04232 543.00767 -334.77776 -108.62304 0.00893 0.00000 0.00000 0.00000 - C 3.23030 2.59013 10.03843 0.06282 -0.06948 0.02458 -372.09468 533.61961 -1105.26700 0.00032 0.00000 0.00000 0.00000 - C 1.14998 3.65157 9.93760 -0.04527 0.03704 0.05411 -1118.15690 55.07774 910.86240 -0.03125 0.00000 0.00000 0.00000 - C 2.55295 3.75854 10.12640 -0.03679 0.04477 -0.02241 1168.29343 898.50693 -269.61553 0.05109 0.00000 0.00000 0.00000 - C 3.82658 -0.02922 -0.11728 -0.02701 -0.02693 -0.00860 -278.90975 790.44705 -152.96543 0.02290 0.00000 0.00000 0.00000 - C 6.73174 -0.17191 0.11781 -0.04313 0.08746 -0.06842 -2408.95225 -199.37508 -390.57000 -0.00266 0.00000 0.00000 0.00000 - C 4.55457 1.11408 -0.19785 0.02337 0.06945 0.02661 -1815.71424 -449.50038 -752.92158 -0.02239 0.00000 0.00000 0.00000 - C 6.01456 1.10350 -0.18891 -0.04448 -0.00955 0.04150 -155.05715 -344.67961 -865.10745 -0.01479 0.00000 0.00000 0.00000 - C 4.69434 -0.10069 9.92267 -0.01480 0.10148 0.05501 1297.88317 335.87263 -220.21122 -0.01433 0.00000 0.00000 0.00000 - C 7.53622 0.06207 10.20993 0.04617 -0.00186 -0.02341 384.31012 -288.80668 1250.24988 0.03910 0.00000 0.00000 0.00000 - C 5.48773 1.12830 9.99256 -0.10323 0.06372 0.00756 74.67760 -37.46598 -480.30698 -0.00229 0.00000 0.00000 0.00000 - C 6.84705 1.24817 10.17508 -0.01710 0.02059 -0.01712 2140.31977 -525.10145 862.91100 0.02288 0.00000 0.00000 0.00000 - C 3.82316 2.46634 0.00246 0.00061 -0.10892 -0.03012 1633.49905 544.21667 -928.04044 0.00544 0.00000 0.00000 0.00000 - C 6.61999 2.35436 -0.14124 0.04121 0.02537 0.00573 220.89317 -214.99788 -413.87916 -0.00497 0.00000 0.00000 0.00000 - C 4.49201 3.58408 0.00586 0.06739 0.11906 -0.01476 -2184.30536 -1546.14926 481.45977 0.01745 0.00000 0.00000 0.00000 - C 5.94685 3.64242 -0.04621 -0.01650 -0.08228 0.00721 620.70175 1278.03362 -922.67519 -0.00246 0.00000 0.00000 0.00000 - C 4.70878 2.47687 10.05195 0.02115 -0.03151 0.00500 1769.34147 -710.10398 -1857.34667 -0.05154 0.00000 0.00000 0.00000 - C 7.51330 2.47411 10.05208 0.02935 0.04448 0.02088 215.95683 -92.54090 2200.21905 -0.02501 0.00000 0.00000 0.00000 - C 5.49217 3.70926 10.17078 -0.05495 -0.04246 -0.04556 508.43891 8.99442 164.92759 0.02285 0.00000 0.00000 0.00000 - C 6.90278 3.81311 10.04818 -0.05182 -0.11357 0.02209 562.24319 1418.27244 1369.28183 0.00345 0.00000 0.00000 0.00000 -32 -time= 96.000 (fs) Energy= -186.35484 (Hartree) Temperature= 1427.151 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.43061 -0.08518 -0.19657 -0.00381 0.07260 0.05337 596.85631 61.07266 -645.54936 0.00544 0.00000 0.00000 0.00000 - C 2.38853 0.10346 -0.24634 0.00522 -0.03517 0.05701 -619.19708 -142.29414 897.29209 -0.02528 0.00000 0.00000 0.00000 - C 0.26010 1.25646 0.05685 0.03043 -0.07257 -0.04323 -1570.22337 -23.21686 -270.03536 -0.01185 0.00000 0.00000 0.00000 - C 1.70139 1.34817 -0.04860 -0.01476 -0.03962 -0.01075 -306.98516 -352.73910 -287.06903 -0.00301 0.00000 0.00000 0.00000 - C 0.40287 0.00320 10.08591 0.04925 -0.02548 -0.00464 914.60757 27.67916 2060.67049 -0.01471 0.00000 0.00000 0.00000 - C 3.18271 0.11031 10.14150 0.07503 -0.02092 -0.02042 493.69075 -270.74636 -1786.48688 -0.02694 0.00000 0.00000 0.00000 - C 1.10838 1.21863 10.07100 -0.00010 0.01416 0.02653 336.41173 36.73084 839.56425 0.02394 0.00000 0.00000 0.00000 - C 2.49302 1.36479 10.19673 0.04283 -0.04028 -0.03863 2350.05820 -770.92571 -1869.17558 -0.00282 0.00000 0.00000 0.00000 - C -0.45025 2.37811 -0.08216 -0.02620 0.08473 -0.00845 -1483.39767 -693.21124 -231.39080 0.01751 0.00000 0.00000 0.00000 - C 2.41378 2.56717 -0.02410 0.00728 -0.04880 0.00631 -1801.43488 108.35291 914.56477 0.01662 0.00000 0.00000 0.00000 - C 0.26494 3.70271 -0.23448 0.03836 -0.08662 0.03839 622.53324 666.85944 1580.48482 0.00514 0.00000 0.00000 0.00000 - C 1.70542 3.73802 -0.01495 -0.02596 0.05341 -0.04903 -1680.32000 -458.22720 64.07552 -0.00844 0.00000 0.00000 0.00000 - C 0.41830 2.42717 10.14470 -0.01287 0.03362 -0.03555 513.62271 -208.12256 -288.19892 0.01343 0.00000 0.00000 0.00000 - C 3.22912 2.59269 10.02814 0.07418 -0.06981 0.02190 -118.02854 255.42777 -1028.26841 -0.00287 0.00000 0.00000 0.00000 - C 1.13664 3.65369 9.94919 -0.02088 0.03869 0.05279 -1333.59910 211.30880 1158.41375 -0.03315 0.00000 0.00000 0.00000 - C 2.56337 3.76961 10.12270 -0.05291 0.02826 -0.02406 1041.61046 1106.73054 -369.65058 0.04668 0.00000 0.00000 0.00000 - C 3.82259 -0.02226 -0.11920 -0.04004 -0.04361 -0.00598 -398.43062 696.24542 -192.51956 0.02142 0.00000 0.00000 0.00000 - C 6.70529 -0.17030 0.11095 -0.00424 0.09747 -0.07004 -2645.52856 161.79756 -685.88158 0.00014 0.00000 0.00000 0.00000 - C 4.53697 1.11239 -0.20444 0.04503 0.07834 0.02492 -1760.31594 -169.50575 -659.20895 -0.02099 0.00000 0.00000 0.00000 - C 6.01111 1.09958 -0.19603 -0.05309 -0.00268 0.04077 -344.76140 -392.67597 -711.73724 -0.01714 0.00000 0.00000 0.00000 - C 4.70701 -0.09300 9.92272 -0.02222 0.09165 0.05215 1266.22672 768.15278 4.72986 -0.01320 0.00000 0.00000 0.00000 - C 7.54208 0.05904 10.22174 0.05397 0.00546 -0.02052 586.34372 -303.31795 1181.46546 0.04539 0.00000 0.00000 0.00000 - C 5.48418 1.13058 9.98796 -0.07706 0.06413 0.00953 -355.40196 228.18744 -459.92593 -0.00296 0.00000 0.00000 0.00000 - C 6.86824 1.24366 10.18319 -0.04338 0.02663 -0.01844 2118.66729 -451.22424 811.38399 0.01800 0.00000 0.00000 0.00000 - C 3.83990 2.46735 -0.00830 -0.04907 -0.13409 -0.02739 1674.09367 101.31283 -1075.66793 0.01041 0.00000 0.00000 0.00000 - C 6.62398 2.35322 -0.14524 0.03002 0.02587 0.00437 398.38358 -113.90480 -399.57200 -0.00732 0.00000 0.00000 0.00000 - C 4.47248 3.57324 0.01017 0.10173 0.15475 -0.01786 -1953.37710 -1084.21206 430.90942 0.01978 0.00000 0.00000 0.00000 - C 5.95251 3.65205 -0.05535 -0.04078 -0.10399 0.00753 566.15089 963.65749 -914.06637 -0.00242 0.00000 0.00000 0.00000 - C 4.72777 2.46829 10.03315 0.00716 -0.02350 0.00851 1899.02455 -858.44000 -1879.76087 -0.05019 0.00000 0.00000 0.00000 - C 7.51674 2.47502 10.07547 0.03187 0.04481 0.01636 343.71315 91.34106 2338.83407 -0.02531 0.00000 0.00000 0.00000 - C 5.49507 3.70758 10.17056 -0.04913 -0.03836 -0.04633 290.43570 -168.38099 -21.81123 0.02074 0.00000 0.00000 0.00000 - C 6.90637 3.82287 10.06312 -0.05578 -0.12907 0.02089 358.57117 976.28821 1493.58809 0.00397 0.00000 0.00000 0.00000 -32 -time= 97.000 (fs) Energy= -186.36138 (Hartree) Temperature= 1507.257 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.42468 -0.08152 -0.20092 -0.02212 0.06993 0.05608 592.45830 365.29724 -435.19960 -0.00348 0.00000 0.00000 0.00000 - C 2.38244 0.10054 -0.23482 0.00439 -0.03421 0.05279 -609.35174 -291.84810 1152.57102 -0.02565 0.00000 0.00000 0.00000 - C 0.24536 1.25319 0.05229 0.03812 -0.07204 -0.04354 -1473.52636 -326.59566 -455.71317 -0.00947 0.00000 0.00000 0.00000 - C 1.69764 1.34292 -0.05198 -0.02189 -0.03533 -0.00716 -374.52201 -524.94201 -337.48614 -0.00150 0.00000 0.00000 0.00000 - C 0.41425 0.00241 10.10672 0.03927 -0.02318 -0.00537 1137.82857 -78.15919 2081.04854 -0.01026 0.00000 0.00000 0.00000 - C 3.19087 0.10668 10.12243 0.08286 -0.01521 -0.01841 816.41608 -363.29319 -1906.18319 -0.01903 0.00000 0.00000 0.00000 - C 1.11181 1.21960 10.08067 0.01522 0.01272 0.02335 342.45935 96.53649 966.50273 0.01638 0.00000 0.00000 0.00000 - C 2.51877 1.35525 10.17606 0.01736 -0.02877 -0.03485 2574.17747 -953.94038 -2066.51232 -0.00157 0.00000 0.00000 0.00000 - C -0.46647 2.37458 -0.08487 -0.01012 0.08694 -0.00575 -1621.41969 -352.86896 -271.11301 0.01809 0.00000 0.00000 0.00000 - C 2.39572 2.56624 -0.01451 0.02630 -0.05212 0.00187 -1805.80353 -93.27649 958.55704 0.00586 0.00000 0.00000 0.00000 - C 0.27289 3.70589 -0.21676 0.01547 -0.08692 0.03248 794.65647 318.14274 1771.23830 0.00968 0.00000 0.00000 0.00000 - C 1.68721 3.73558 -0.01634 -0.00749 0.05300 -0.04266 -1821.10704 -244.10278 -139.36033 -0.00180 0.00000 0.00000 0.00000 - C 0.42300 2.42645 10.14028 -0.01447 0.03381 -0.02783 469.79153 -71.80255 -442.15262 0.01717 0.00000 0.00000 0.00000 - C 3.23102 2.59238 10.01858 0.08006 -0.06487 0.01893 189.34236 -31.05440 -956.68253 -0.00681 0.00000 0.00000 0.00000 - C 1.12218 3.65745 9.96320 0.00442 0.03840 0.04968 -1446.51236 376.88928 1401.13307 -0.03308 0.00000 0.00000 0.00000 - C 2.57178 3.78207 10.11793 -0.06322 0.00597 -0.02500 840.81231 1246.06824 -477.23595 0.03977 0.00000 0.00000 0.00000 - C 3.81686 -0.01698 -0.12141 -0.04854 -0.05552 -0.00317 -573.26147 527.61891 -221.18252 0.01951 0.00000 0.00000 0.00000 - C 6.67815 -0.16458 0.10104 0.03017 0.10162 -0.06961 -2714.27879 571.78547 -991.50926 0.00379 0.00000 0.00000 0.00000 - C 4.52090 1.11393 -0.21012 0.06146 0.08149 0.02300 -1606.30418 154.23381 -567.88745 -0.01882 0.00000 0.00000 0.00000 - C 6.00538 1.09546 -0.20158 -0.05875 0.00695 0.03901 -573.03140 -411.44105 -555.29220 -0.01854 0.00000 0.00000 0.00000 - C 4.71898 -0.08135 9.92494 -0.02929 0.07637 0.04840 1197.88133 1165.54777 222.52420 -0.01209 0.00000 0.00000 0.00000 - C 7.55031 0.05618 10.23293 0.05596 0.00926 -0.01813 822.95041 -286.38279 1118.59964 0.04889 0.00000 0.00000 0.00000 - C 5.47734 1.13558 9.98367 -0.04864 0.06261 0.01182 -683.93719 500.28847 -429.03007 -0.00229 0.00000 0.00000 0.00000 - C 6.88802 1.24017 10.19069 -0.06479 0.03159 -0.01956 1978.45661 -348.75866 750.07255 0.01221 0.00000 0.00000 0.00000 - C 3.85492 2.46279 -0.02041 -0.08615 -0.14443 -0.02389 1501.56589 -456.47644 -1210.77093 0.01429 0.00000 0.00000 0.00000 - C 6.62929 2.35314 -0.14913 0.01543 0.02479 0.00313 531.37701 -8.09505 -389.04932 -0.00910 0.00000 0.00000 0.00000 - C 4.45682 3.56865 0.01381 0.12344 0.17407 -0.02039 -1566.43454 -459.14210 364.64971 0.01939 0.00000 0.00000 0.00000 - C 5.95658 3.65754 -0.06435 -0.05952 -0.11819 0.00798 406.82532 548.15291 -900.28164 -0.00225 0.00000 0.00000 0.00000 - C 4.74742 2.45856 10.01435 -0.00776 -0.01328 0.01166 1965.55782 -973.11049 -1880.52049 -0.04666 0.00000 0.00000 0.00000 - C 7.52157 2.47783 10.10000 0.03182 0.04158 0.01165 483.38906 280.15231 2452.27301 -0.02419 0.00000 0.00000 0.00000 - C 5.49598 3.70426 10.16840 -0.04266 -0.03148 -0.04641 90.92407 -331.77360 -215.62857 0.01743 0.00000 0.00000 0.00000 - C 6.90769 3.82744 10.07921 -0.05607 -0.13542 0.01990 132.62034 456.35026 1609.62150 0.00414 0.00000 0.00000 0.00000 -32 -time= 98.000 (fs) Energy= -186.37543 (Hartree) Temperature= 1618.987 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.41959 -0.07491 -0.20300 -0.03486 0.06113 0.05679 508.89998 661.78066 -207.93458 -0.01108 0.00000 0.00000 0.00000 - C 2.37644 0.09616 -0.22093 0.00284 -0.03253 0.04738 -599.94452 -438.55578 1389.10871 -0.02457 0.00000 0.00000 0.00000 - C 0.23200 1.24688 0.04585 0.04177 -0.06472 -0.04349 -1336.13727 -631.37032 -643.63867 -0.00725 0.00000 0.00000 0.00000 - C 1.69293 1.33613 -0.05570 -0.02766 -0.03061 -0.00350 -471.14494 -679.68528 -372.17244 0.00078 0.00000 0.00000 0.00000 - C 0.42743 0.00066 10.12761 0.02731 -0.01753 -0.00545 1317.81193 -175.84768 2088.80468 -0.00362 0.00000 0.00000 0.00000 - C 3.20261 0.10236 10.10233 0.08795 -0.00995 -0.01625 1173.25036 -431.89447 -2010.45440 -0.01034 0.00000 0.00000 0.00000 - C 1.11591 1.22111 10.09145 0.02952 0.01133 0.01906 410.77203 150.87336 1077.74501 0.00782 0.00000 0.00000 0.00000 - C 2.54560 1.34437 10.15365 -0.00713 -0.01576 -0.02987 2683.71864 -1087.57120 -2241.58284 0.00012 0.00000 0.00000 0.00000 - C -0.48334 2.37462 -0.08786 0.01137 0.08219 -0.00230 -1687.06842 4.04815 -298.99719 0.01762 0.00000 0.00000 0.00000 - C 2.37850 2.56312 -0.00471 0.04003 -0.05321 -0.00316 -1722.47087 -311.68059 980.22053 -0.00375 0.00000 0.00000 0.00000 - C 0.28159 3.70550 -0.19744 -0.01406 -0.07968 0.02544 870.55412 -39.24327 1932.15329 0.01273 0.00000 0.00000 0.00000 - C 1.66842 3.73531 -0.01953 0.01565 0.04741 -0.03485 -1878.71273 -26.95419 -319.03051 0.00502 0.00000 0.00000 0.00000 - C 0.42716 2.42713 10.13464 -0.01450 0.03268 -0.01943 416.29126 67.94301 -564.46024 0.01963 0.00000 0.00000 0.00000 - C 3.23627 2.58936 10.00966 0.08087 -0.05594 0.01581 525.44641 -301.68679 -891.71128 -0.01134 0.00000 0.00000 0.00000 - C 1.10768 3.66288 9.97948 0.02962 0.03544 0.04490 -1449.07271 542.24356 1628.31066 -0.03089 0.00000 0.00000 0.00000 - C 2.57768 3.79496 10.11205 -0.06754 -0.01943 -0.02522 589.69151 1288.96511 -588.24089 0.03062 0.00000 0.00000 0.00000 - C 3.80902 -0.01394 -0.12379 -0.05094 -0.06090 -0.00052 -783.75600 304.03056 -237.57405 0.01753 0.00000 0.00000 0.00000 - C 6.65187 -0.15455 0.08808 0.05707 0.09627 -0.06765 -2627.96002 1003.24040 -1295.77079 0.00752 0.00000 0.00000 0.00000 - C 4.50717 1.11889 -0.21492 0.07123 0.07678 0.02111 -1373.64047 495.81659 -480.31790 -0.01559 0.00000 0.00000 0.00000 - C 5.99712 1.09158 -0.20559 -0.06140 0.01894 0.03617 -826.01898 -388.47582 -400.88989 -0.01843 0.00000 0.00000 0.00000 - C 4.72992 -0.06634 9.92922 -0.03562 0.05637 0.04380 1093.20360 1500.45049 427.31148 -0.01107 0.00000 0.00000 0.00000 - C 7.56099 0.05366 10.24352 0.05102 0.00916 -0.01643 1067.87938 -251.96958 1059.29206 0.04897 0.00000 0.00000 0.00000 - C 5.46838 1.14327 9.97981 -0.01954 0.05847 0.01411 -896.43779 768.25734 -386.02984 -0.00008 0.00000 0.00000 0.00000 - C 6.90539 1.23795 10.19749 -0.07967 0.03473 -0.02015 1737.23510 -222.27654 679.49337 0.00588 0.00000 0.00000 0.00000 - C 3.86656 2.45214 -0.03368 -0.10712 -0.13154 -0.01918 1164.48920 -1064.56645 -1327.80338 0.01597 0.00000 0.00000 0.00000 - C 6.63532 2.35409 -0.15295 -0.00236 0.02254 0.00198 603.30086 95.02080 -381.65997 -0.00944 0.00000 0.00000 0.00000 - C 4.44607 3.57124 0.01666 0.12947 0.16908 -0.02295 -1075.07651 259.08888 285.01347 0.01537 0.00000 0.00000 0.00000 - C 5.95823 3.65817 -0.07315 -0.07091 -0.12114 0.00912 164.82491 63.89052 -880.09833 -0.00242 0.00000 0.00000 0.00000 - C 4.76704 2.44813 9.99576 -0.02361 -0.00036 0.01446 1961.68248 -1042.50795 -1859.18290 -0.04120 0.00000 0.00000 0.00000 - C 7.52780 2.48240 10.12536 0.02906 0.03503 0.00680 622.84507 457.34110 2536.30333 -0.02153 0.00000 0.00000 0.00000 - C 5.49513 3.69958 10.16428 -0.03590 -0.02238 -0.04561 -85.46762 -467.67238 -412.01331 0.01321 0.00000 0.00000 0.00000 - C 6.90670 3.82643 10.09637 -0.05177 -0.13177 0.01926 -98.98799 -101.03226 1715.80678 0.00381 0.00000 0.00000 0.00000 -32 -time= 99.000 (fs) Energy= -186.39544 (Hartree) Temperature= 1763.365 (Given Temp.= 1000.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.41591 -0.06569 -0.20274 -0.04345 0.04694 0.05577 368.51149 921.30521 26.04905 -0.01662 0.00000 0.00000 0.00000 - C 2.37050 0.09038 -0.20495 0.00045 -0.03017 0.04089 -593.34599 -577.44174 1597.80741 -0.02204 0.00000 0.00000 0.00000 - C 0.22026 1.23782 0.03755 0.04219 -0.05103 -0.04279 -1174.25210 -905.56624 -829.79360 -0.00482 0.00000 0.00000 0.00000 - C 1.68703 1.32800 -0.05960 -0.03155 -0.02570 0.00010 -590.10154 -812.64070 -389.93332 0.00353 0.00000 0.00000 0.00000 - C 0.44186 -0.00185 10.14845 0.01424 -0.00826 -0.00502 1442.54669 -250.15346 2084.16548 0.00486 0.00000 0.00000 0.00000 - C 3.21809 0.09759 10.08138 0.08903 -0.00598 -0.01369 1548.54130 -476.95491 -2095.27092 -0.00143 0.00000 0.00000 0.00000 - C 1.12128 1.22310 10.10311 0.04142 0.01020 0.01390 536.88116 199.21281 1166.15789 -0.00125 0.00000 0.00000 0.00000 - C 2.57238 1.33275 10.12980 -0.02884 -0.00216 -0.02407 2677.22141 -1162.38714 -2384.93935 0.00233 0.00000 0.00000 0.00000 - C -0.49988 2.37807 -0.09097 0.03637 0.07190 0.00153 -1654.42734 345.33611 -311.14144 0.01589 0.00000 0.00000 0.00000 - C 2.36279 2.55777 0.00505 0.04919 -0.05240 -0.00855 -1571.12233 -535.34310 975.50746 -0.01213 0.00000 0.00000 0.00000 - C 0.28979 3.70179 -0.17690 -0.04771 -0.06686 0.01761 819.63978 -370.43590 2054.41569 0.01407 0.00000 0.00000 0.00000 - C 1.65012 3.73700 -0.02420 0.04194 0.03739 -0.02613 -1829.92712 169.66116 -466.51486 0.01174 0.00000 0.00000 0.00000 - C 0.43076 2.42918 10.12814 -0.01270 0.03029 -0.01080 359.63530 204.20512 -650.04098 0.02045 0.00000 0.00000 0.00000 - C 3.24493 2.58399 10.00132 0.07734 -0.04481 0.01255 865.73286 -536.56209 -833.75702 -0.01608 0.00000 0.00000 0.00000 - C 1.09430 3.66982 9.99777 0.05373 0.02923 0.03870 -1338.59194 694.06851 1828.75705 -0.02663 0.00000 0.00000 0.00000 - C 2.58082 3.80715 10.10507 -0.06612 -0.04441 -0.02474 314.28811 1219.37010 -698.05461 0.01965 0.00000 0.00000 0.00000 - C 3.79900 -0.01341 -0.12621 -0.04676 -0.05912 0.00177 -1002.04996 53.76236 -241.80421 0.01533 0.00000 0.00000 0.00000 - C 6.62773 -0.14043 0.07220 0.07539 0.07937 -0.06458 -2413.67550 1411.62385 -1587.86621 0.01043 0.00000 0.00000 0.00000 - C 4.49627 1.12708 -0.21889 0.07412 0.06307 0.01927 -1089.73173 818.87919 -396.81863 -0.01120 0.00000 0.00000 0.00000 - C 5.98624 1.08845 -0.20814 -0.06100 0.03254 0.03226 -1088.10861 -313.18690 -254.19570 -0.01639 0.00000 0.00000 0.00000 - C 4.73946 -0.04887 9.93534 -0.04057 0.03296 0.03834 954.70844 1747.43861 612.85523 -0.01028 0.00000 0.00000 0.00000 - C 7.57388 0.05150 10.25352 0.03921 0.00598 -0.01530 1288.89774 -216.13612 1000.18348 0.04559 0.00000 0.00000 0.00000 - C 5.45852 1.15344 9.97650 0.00911 0.05109 0.01627 -985.31123 1017.67537 -330.79557 0.00355 0.00000 0.00000 0.00000 - C 6.91961 1.23715 10.20351 -0.08748 0.03551 -0.02003 1421.38079 -79.99855 601.65300 -0.00073 0.00000 0.00000 0.00000 - C 3.87386 2.43594 -0.04787 -0.11422 -0.09499 -0.01262 729.69077 -1619.95467 -1418.93002 0.01512 0.00000 0.00000 0.00000 - C 6.64131 2.35598 -0.15671 -0.02227 0.01958 0.00103 598.67048 189.43216 -376.74898 -0.00796 0.00000 0.00000 0.00000 - C 4.44060 3.58087 0.01858 0.12171 0.14008 -0.02622 -546.76643 963.38424 192.13271 0.00819 0.00000 0.00000 0.00000 - C 5.95695 3.65379 -0.08165 -0.07444 -0.11067 0.01118 -128.20262 -438.59099 -849.84210 -0.00318 0.00000 0.00000 0.00000 - C 4.78584 2.43760 9.97760 -0.04013 0.01539 0.01683 1880.53766 -1053.01787 -1815.20583 -0.03415 0.00000 0.00000 0.00000 - C 7.53529 2.48847 10.15122 0.02391 0.02556 0.00184 748.86932 606.71872 2586.38987 -0.01731 0.00000 0.00000 0.00000 - C 5.49277 3.69394 10.15823 -0.02905 -0.01189 -0.04379 -235.29326 -564.65071 -604.97588 0.00833 0.00000 0.00000 0.00000 - C 6.90355 3.81994 10.11448 -0.04306 -0.11868 0.01881 -314.84559 -649.05242 1810.55489 0.00310 0.00000 0.00000 0.00000 -32 -time= 100.000 (fs) Energy= -186.41592 (Hartree) Temperature= 1907.222 (Given Temp.= 999.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.41402 -0.05452 -0.20017 -0.04984 0.02871 0.05333 189.28493 1116.90161 256.78710 -0.01974 0.00000 0.00000 0.00000 - C 2.36458 0.08335 -0.18726 -0.00259 -0.02696 0.03349 -592.35351 -703.12663 1769.32820 -0.01833 0.00000 0.00000 0.00000 - C 0.21025 1.22664 0.02747 0.04076 -0.03214 -0.04108 -1001.44618 -1118.06236 -1008.11491 -0.00175 0.00000 0.00000 0.00000 - C 1.67982 1.31880 -0.06350 -0.03321 -0.02084 0.00356 -721.52772 -920.17781 -390.14603 0.00625 0.00000 0.00000 0.00000 - C 0.45689 -0.00469 10.16912 0.00107 0.00439 -0.00428 1503.59489 -284.67643 2066.42437 0.01446 0.00000 0.00000 0.00000 - C 3.23728 0.09257 10.05983 0.08476 -0.00406 -0.01063 1919.22317 -502.40516 -2155.06258 0.00705 0.00000 0.00000 0.00000 - C 1.12837 1.22551 10.11536 0.04997 0.00950 0.00809 709.04018 241.72852 1225.37611 -0.01040 0.00000 0.00000 0.00000 - C 2.59799 1.32102 10.10492 -0.04647 0.01082 -0.01771 2561.88110 -1173.04300 -2488.11834 0.00504 0.00000 0.00000 0.00000 - C -0.51494 2.38451 -0.09403 0.06178 0.05800 0.00516 -1506.39554 643.33893 -305.31383 0.01293 0.00000 0.00000 0.00000 - C 2.34909 2.55024 0.01446 0.05464 -0.05002 -0.01414 -1369.91692 -752.93260 941.55290 -0.01964 0.00000 0.00000 0.00000 - C 0.29603 3.69532 -0.15560 -0.08107 -0.05097 0.00977 623.43353 -647.60444 2130.26721 0.01375 0.00000 0.00000 0.00000 - C 1.63353 3.74025 -0.02995 0.06800 0.02401 -0.01718 -1659.11172 324.63810 -575.36528 0.01787 0.00000 0.00000 0.00000 - C 0.43384 2.43247 10.12118 -0.00896 0.02682 -0.00224 307.63589 329.82289 -695.74340 0.01954 0.00000 0.00000 0.00000 - C 3.25680 2.57677 9.99349 0.07020 -0.03317 0.00919 1187.02399 -722.75715 -783.11045 -0.02069 0.00000 0.00000 0.00000 - C 1.08312 3.67798 10.01769 0.07572 0.01963 0.03139 -1118.26452 816.02967 1991.56128 -0.02059 0.00000 0.00000 0.00000 - C 2.58123 3.81752 10.09705 -0.05937 -0.06555 -0.02362 41.17038 1037.41303 -801.48456 0.00759 0.00000 0.00000 0.00000 - C 3.78703 -0.01531 -0.12856 -0.03667 -0.05078 0.00361 -1197.00627 -190.75064 -234.88131 0.01254 0.00000 0.00000 0.00000 - C 6.60668 -0.12301 0.05363 0.08613 0.05212 -0.06051 -2105.33765 1742.12009 -1857.46396 0.01175 0.00000 0.00000 0.00000 - C 4.48842 1.13789 -0.22206 0.07094 0.04094 0.01745 -784.64839 1081.07238 -317.70303 -0.00578 0.00000 0.00000 0.00000 - C 5.97282 1.08666 -0.20935 -0.05757 0.04678 0.02752 -1342.11528 -178.99222 -121.15189 -0.01246 0.00000 0.00000 0.00000 - C 4.74735 -0.03001 9.94307 -0.04328 0.00815 0.03219 788.26850 1886.40755 772.35452 -0.00980 0.00000 0.00000 0.00000 - C 7.58841 0.04958 10.26290 0.02183 0.00143 -0.01447 1453.04061 -191.71474 938.33065 0.03920 0.00000 0.00000 0.00000 - C 5.44903 1.16575 9.97386 0.03633 0.03997 0.01825 -949.05595 1230.58783 -264.00112 0.00814 0.00000 0.00000 0.00000 - C 6.93022 1.23782 10.20870 -0.08863 0.03362 -0.01913 1061.52027 66.80763 519.63731 -0.00745 0.00000 0.00000 0.00000 - C 3.87644 2.41579 -0.06261 -0.11327 -0.04291 -0.00424 258.18049 -2015.37781 -1473.28305 0.01247 0.00000 0.00000 0.00000 - C 6.64639 2.35869 -0.16044 -0.04241 0.01603 0.00033 507.41547 270.71948 -373.07901 -0.00498 0.00000 0.00000 0.00000 - C 4.44016 3.59632 0.01942 0.10535 0.09573 -0.03024 -44.00521 1544.41922 83.87301 -0.00043 0.00000 0.00000 0.00000 - C 5.95259 3.64482 -0.08970 -0.07113 -0.08766 0.01374 -436.38788 -897.14543 -804.88482 -0.00446 0.00000 0.00000 0.00000 - C 4.80302 2.42769 9.96012 -0.05676 0.03375 0.01877 1717.28871 -990.90612 -1748.28574 -0.02587 0.00000 0.00000 0.00000 - C 7.54378 2.49560 10.17720 0.01688 0.01376 -0.00327 848.89879 713.39184 2597.80081 -0.01160 0.00000 0.00000 0.00000 - C 5.48922 3.68779 10.15036 -0.02214 -0.00084 -0.04087 -355.83990 -614.68182 -787.10939 0.00305 0.00000 0.00000 0.00000 - C 6.89862 3.80853 10.13339 -0.03116 -0.09816 0.01817 -493.48827 -1141.04443 1891.00922 0.00230 0.00000 0.00000 0.00000 -32 -time= 101.000 (fs) Energy= -186.43130 (Hartree) Temperature= 2001.583 (Given Temp.= 998.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.41419 -0.04225 -0.19542 -0.05574 0.00777 0.04961 -17.33397 1227.49151 474.71943 -0.02036 0.00000 0.00000 0.00000 - C 2.35859 0.07526 -0.16830 -0.00591 -0.02297 0.02566 -598.94222 -809.40418 1895.11089 -0.01386 0.00000 0.00000 0.00000 - C 0.20198 1.21422 0.01577 0.03900 -0.00959 -0.03814 -826.58348 -1242.82477 -1170.50387 0.00224 0.00000 0.00000 0.00000 - C 1.67128 1.30880 -0.06723 -0.03252 -0.01632 0.00679 -853.39406 -999.74915 -372.86422 0.00833 0.00000 0.00000 0.00000 - C 0.47187 -0.00734 10.18946 -0.01130 0.01940 -0.00332 1497.70668 -264.62790 2034.53926 0.02428 0.00000 0.00000 0.00000 - C 3.25984 0.08741 10.03799 0.07399 -0.00430 -0.00710 2255.28428 -515.69039 -2184.11622 0.01450 0.00000 0.00000 0.00000 - C 1.13747 1.22831 10.12786 0.05482 0.00934 0.00194 910.06569 279.18850 1250.23143 -0.01905 0.00000 0.00000 0.00000 - C 2.62152 1.30982 10.07948 -0.05927 0.02185 -0.01106 2352.81175 -1120.42529 -2544.03826 0.00790 0.00000 0.00000 0.00000 - C -0.52736 2.39328 -0.09685 0.08349 0.04245 0.00817 -1241.47011 877.90278 -281.99836 0.00894 0.00000 0.00000 0.00000 - C 2.33774 2.54070 0.02323 0.05705 -0.04637 -0.01979 -1135.33362 -953.85812 876.77675 -0.02650 0.00000 0.00000 0.00000 - C 0.29888 3.68679 -0.13404 -0.10825 -0.03412 0.00273 285.14753 -853.19412 2155.82438 0.01189 0.00000 0.00000 0.00000 - C 1.61985 3.74446 -0.03638 0.08902 0.00845 -0.00869 -1367.51140 421.33710 -642.25551 0.02277 0.00000 0.00000 0.00000 - C 0.43652 2.43686 10.11418 -0.00352 0.02272 0.00601 268.60967 438.06783 -700.25084 0.01706 0.00000 0.00000 0.00000 - C 3.27148 2.56822 9.98609 0.06012 -0.02235 0.00573 1468.14978 -854.48832 -739.89653 -0.02481 0.00000 0.00000 0.00000 - C 1.07513 3.68689 10.03876 0.09459 0.00707 0.02322 -798.55535 891.29362 2107.16817 -0.01328 0.00000 0.00000 0.00000 - C 2.57919 3.82512 10.08812 -0.04769 -0.08041 -0.02192 -203.70777 760.18583 -893.34244 -0.00468 0.00000 0.00000 0.00000 - C 3.77363 -0.01930 -0.13074 -0.02222 -0.03778 0.00507 -1339.86544 -398.67101 -218.42641 0.00892 0.00000 0.00000 0.00000 - C 6.58932 -0.10356 0.03268 0.09118 0.01884 -0.05543 -1735.97615 1944.87588 -2094.07576 0.01087 0.00000 0.00000 0.00000 - C 4.48355 1.15031 -0.22450 0.06307 0.01276 0.01560 -486.93040 1242.29927 -243.65378 0.00053 0.00000 0.00000 0.00000 - C 5.95712 1.08681 -0.20942 -0.05092 0.06010 0.02233 -1570.05624 14.98301 -6.99771 -0.00734 0.00000 0.00000 0.00000 - C 4.75339 -0.01094 9.95206 -0.04281 -0.01588 0.02548 604.53119 1907.00788 899.63885 -0.00962 0.00000 0.00000 0.00000 - C 7.60374 0.04773 10.27163 0.00118 -0.00274 -0.01366 1533.03717 -184.51092 872.20889 0.03057 0.00000 0.00000 0.00000 - C 5.44110 1.17962 9.97199 0.06082 0.02519 0.02003 -792.82275 1386.80565 -187.03612 0.01310 0.00000 0.00000 0.00000 - C 6.93711 1.23986 10.21307 -0.08429 0.02925 -0.01750 689.04539 204.86544 437.18227 -0.01400 0.00000 0.00000 0.00000 - C 3.87434 2.39401 -0.07741 -0.10958 0.01337 0.00503 -210.26213 -2178.34149 -1480.69162 0.00910 0.00000 0.00000 0.00000 - C 6.64968 2.36204 -0.16414 -0.05998 0.01199 -0.00003 329.22069 334.90943 -369.21346 -0.00134 0.00000 0.00000 0.00000 - C 4.44406 3.61560 0.01901 0.08507 0.04722 -0.03426 390.39253 1928.21551 -41.34148 -0.00843 0.00000 0.00000 0.00000 - C 5.94532 3.63230 -0.09713 -0.06290 -0.05585 0.01607 -726.45623 -1252.17294 -742.79199 -0.00579 0.00000 0.00000 0.00000 - C 4.81773 2.41924 9.94353 -0.07250 0.05359 0.02014 1471.63906 -845.05328 -1658.99116 -0.01683 0.00000 0.00000 0.00000 - C 7.55290 2.50325 10.20286 0.00884 0.00030 -0.00824 912.62247 765.18293 2566.40333 -0.00466 0.00000 0.00000 0.00000 - C 5.48477 3.68165 10.14086 -0.01513 0.00994 -0.03687 -444.59009 -613.94625 -950.13119 -0.00226 0.00000 0.00000 0.00000 - C 6.89243 3.79315 10.15291 -0.01794 -0.07293 0.01690 -618.47247 -1537.65407 1952.81326 0.00178 0.00000 0.00000 0.00000 -32 -time= 102.000 (fs) Energy= -186.43940 (Hartree) Temperature= 2013.850 (Given Temp.= 997.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.41665 -0.02985 -0.18872 -0.06199 -0.01446 0.04479 -245.64474 1239.71589 670.52253 -0.01874 0.00000 0.00000 0.00000 - C 2.35245 0.06635 -0.14860 -0.00893 -0.01822 0.01779 -613.59368 -890.65642 1969.99885 -0.00892 0.00000 0.00000 0.00000 - C 0.19545 1.20159 0.00268 0.03789 0.01485 -0.03402 -653.36075 -1262.26586 -1308.29074 0.00713 0.00000 0.00000 0.00000 - C 1.66155 1.29830 -0.07062 -0.02967 -0.01228 0.00971 -973.08272 -1050.67825 -339.10755 0.00940 0.00000 0.00000 0.00000 - C 0.48614 -0.00915 10.20935 -0.02196 0.03500 -0.00228 1427.44573 -180.81529 1988.32814 0.03331 0.00000 0.00000 0.00000 - C 3.28506 0.08216 10.01620 0.05621 -0.00610 -0.00328 2522.69230 -525.09796 -2178.38805 0.02078 0.00000 0.00000 0.00000 - C 1.14868 1.23144 10.14025 0.05594 0.00966 -0.00420 1120.38380 313.01809 1238.14555 -0.02669 0.00000 0.00000 0.00000 - C 2.64224 1.29969 10.05399 -0.06686 0.02988 -0.00440 2072.09654 -1012.90325 -2548.77636 0.01047 0.00000 0.00000 0.00000 - C -0.53615 2.40366 -0.09929 0.09746 0.02658 0.01023 -879.16877 1037.98550 -244.04094 0.00428 0.00000 0.00000 0.00000 - C 2.32891 2.52941 0.03104 0.05692 -0.04151 -0.02534 -883.14842 -1128.80066 781.52028 -0.03238 0.00000 0.00000 0.00000 - C 0.29724 3.67699 -0.11271 -0.12370 -0.01747 -0.00326 -163.37262 -979.50313 2132.46695 0.00881 0.00000 0.00000 0.00000 - C 1.61005 3.74895 -0.04305 0.10001 -0.00835 -0.00106 -980.50755 449.26257 -667.70713 0.02575 0.00000 0.00000 0.00000 - C 0.43902 2.44210 10.10753 0.00327 0.01829 0.01387 249.90970 524.23593 -664.46748 0.01346 0.00000 0.00000 0.00000 - C 3.28839 2.55890 9.97905 0.04760 -0.01301 0.00221 1691.29466 -932.48148 -704.64562 -0.02804 0.00000 0.00000 0.00000 - C 1.07115 3.69595 10.06044 0.10921 -0.00701 0.01460 -397.77917 906.04593 2168.65762 -0.00543 0.00000 0.00000 0.00000 - C 2.57523 3.82931 10.07843 -0.03173 -0.08814 -0.01986 -396.00728 418.22472 -969.04400 -0.01641 0.00000 0.00000 0.00000 - C 3.75954 -0.02477 -0.13268 -0.00539 -0.02246 0.00623 -1409.54387 -547.24250 -194.19138 0.00459 0.00000 0.00000 0.00000 - C 6.57598 -0.08365 0.00980 0.09213 -0.01448 -0.04941 -1334.22629 1991.06376 -2287.97600 0.00766 0.00000 0.00000 0.00000 - C 4.48135 1.16306 -0.22626 0.05162 -0.01722 0.01374 -220.42888 1274.76675 -175.82881 0.00720 0.00000 0.00000 0.00000 - C 5.93958 1.08942 -0.20857 -0.04077 0.07048 0.01725 -1753.76513 261.22604 84.65093 -0.00164 0.00000 0.00000 0.00000 - C 4.75758 0.00718 9.96196 -0.03827 -0.03691 0.01845 419.29066 1811.36439 989.69150 -0.00968 0.00000 0.00000 0.00000 - C 7.61887 0.04581 10.27965 -0.02020 -0.00539 -0.01263 1513.39672 -192.77675 802.17677 0.02072 0.00000 0.00000 0.00000 - C 5.43580 1.19429 9.97097 0.08108 0.00795 0.02161 -530.65580 1467.93289 -101.96804 0.01754 0.00000 0.00000 0.00000 - C 6.94043 1.24308 10.21666 -0.07585 0.02300 -0.01534 332.32360 321.55554 358.34793 -0.02000 0.00000 0.00000 0.00000 - C 3.86777 2.37312 -0.09178 -0.10556 0.06445 0.01397 -656.29918 -2088.67097 -1436.42613 0.00572 0.00000 0.00000 0.00000 - C 6.65046 2.36583 -0.16777 -0.07204 0.00766 0.00011 77.97100 378.75127 -363.49695 0.00183 0.00000 0.00000 0.00000 - C 4.45139 3.63651 0.01720 0.06335 0.00276 -0.03744 733.09894 2091.03906 -181.25866 -0.01427 0.00000 0.00000 0.00000 - C 5.93559 3.61768 -0.10378 -0.05149 -0.02038 0.01734 -972.77761 -1461.19677 -665.08262 -0.00642 0.00000 0.00000 0.00000 - C 4.82924 2.41313 9.92803 -0.08598 0.07270 0.02079 1150.79297 -611.75581 -1549.90562 -0.00747 0.00000 0.00000 0.00000 - C 7.56225 2.51079 10.22778 0.00073 -0.01406 -0.01276 934.30754 754.18982 2491.50461 0.00307 0.00000 0.00000 0.00000 - C 5.47977 3.67602 10.13000 -0.00795 0.01981 -0.03193 -499.49809 -563.36933 -1086.24022 -0.00729 0.00000 0.00000 0.00000 - C 6.88561 3.77503 10.17282 -0.00530 -0.04565 0.01479 -682.14360 -1812.16372 1990.83066 0.00165 0.00000 0.00000 0.00000 -32 -time= 103.000 (fs) Energy= -186.44184 (Hartree) Temperature= 1944.838 (Given Temp.= 996.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.42157 -0.01836 -0.18035 -0.06833 -0.03609 0.03918 -492.51853 1149.50641 836.46988 -0.01546 0.00000 0.00000 0.00000 - C 2.34611 0.05692 -0.12867 -0.01099 -0.01286 0.01041 -634.57105 -942.61554 1993.01877 -0.00365 0.00000 0.00000 0.00000 - C 0.19062 1.18990 -0.01146 0.03752 0.03881 -0.02907 -482.19895 -1169.85969 -1414.30276 0.01231 0.00000 0.00000 0.00000 - C 1.65085 1.28755 -0.07353 -0.02497 -0.00891 0.01224 -1069.70535 -1074.38044 -290.96092 0.00949 0.00000 0.00000 0.00000 - C 0.49916 -0.00948 10.22864 -0.03003 0.04878 -0.00137 1301.90316 -33.39220 1928.96760 0.04063 0.00000 0.00000 0.00000 - C 3.31195 0.07679 9.99483 0.03175 -0.00826 0.00074 2688.73619 -536.76645 -2137.00355 0.02591 0.00000 0.00000 0.00000 - C 1.16188 1.23488 10.15214 0.05365 0.01031 -0.01010 1320.61079 344.58186 1189.82219 -0.03295 0.00000 0.00000 0.00000 - C 2.65971 1.29103 10.02896 -0.06938 0.03435 0.00180 1747.03801 -865.42801 -2502.66415 0.01241 0.00000 0.00000 0.00000 - C -0.54074 2.41487 -0.10125 0.10103 0.01106 0.01119 -459.12517 1120.37026 -196.17960 -0.00045 0.00000 0.00000 0.00000 - C 2.32262 2.51671 0.03763 0.05465 -0.03531 -0.03059 -628.52192 -1269.85680 658.36789 -0.03664 0.00000 0.00000 0.00000 - C 0.29060 3.66673 -0.09206 -0.12439 -0.00130 -0.00820 -664.23992 -1026.16225 2065.49003 0.00499 0.00000 0.00000 0.00000 - C 1.60457 3.75299 -0.04961 0.09819 -0.02572 0.00561 -547.53134 403.88536 -655.28822 0.02628 0.00000 0.00000 0.00000 - C 0.44159 2.44795 10.10162 0.01071 0.01389 0.02123 257.01775 585.71012 -591.15315 0.00920 0.00000 0.00000 0.00000 - C 3.30682 2.54928 9.97227 0.03315 -0.00532 -0.00127 1843.09596 -962.11580 -677.93086 -0.02995 0.00000 0.00000 0.00000 - C 1.07173 3.70450 10.08218 0.11834 -0.02053 0.00619 58.11700 854.63462 2173.65261 0.00222 0.00000 0.00000 0.00000 - C 2.57008 3.82979 10.06817 -0.01253 -0.08944 -0.01764 -515.54958 47.86114 -1025.78498 -0.02684 0.00000 0.00000 0.00000 - C 3.74558 -0.03102 -0.13432 0.01195 -0.00716 0.00719 -1396.07658 -625.18080 -163.89660 -0.00010 0.00000 0.00000 0.00000 - C 6.56673 -0.06483 -0.01452 0.08957 -0.04246 -0.04263 -924.49437 1881.84969 -2432.16769 0.00241 0.00000 0.00000 0.00000 - C 4.48131 1.17478 -0.22741 0.03687 -0.04386 0.01210 -4.13107 1172.39707 -115.34618 0.01351 0.00000 0.00000 0.00000 - C 5.92082 1.09484 -0.20704 -0.02670 0.07583 0.01274 -1876.04297 542.37839 152.90382 0.00416 0.00000 0.00000 0.00000 - C 4.76011 0.02333 9.97236 -0.02895 -0.05330 0.01136 252.54131 1615.12381 1040.09305 -0.00953 0.00000 0.00000 0.00000 - C 7.63280 0.04371 10.28695 -0.03992 -0.00626 -0.01132 1392.89744 -209.93455 730.40214 0.01064 0.00000 0.00000 0.00000 - C 5.43393 1.20893 9.97086 0.09538 -0.00944 0.02295 -186.26532 1463.47136 -11.19882 0.02043 0.00000 0.00000 0.00000 - C 6.94058 1.24715 10.21952 -0.06484 0.01567 -0.01275 14.31112 407.35909 286.69014 -0.02490 0.00000 0.00000 0.00000 - C 3.85707 2.35539 -0.10521 -0.10080 0.10427 0.02160 -1070.71256 -1773.00898 -1343.29502 0.00244 0.00000 0.00000 0.00000 - C 6.64828 2.36983 -0.17131 -0.07654 0.00332 0.00078 -218.08214 400.49533 -353.95648 0.00358 0.00000 0.00000 0.00000 - C 4.46113 3.65701 0.01390 0.04068 -0.03351 -0.03925 973.29903 2049.70777 -329.59390 -0.01727 0.00000 0.00000 0.00000 - C 5.92401 3.60261 -0.10955 -0.03792 0.01381 0.01716 -1158.49046 -1507.63127 -577.61102 -0.00561 0.00000 0.00000 0.00000 - C 4.83695 2.41013 9.91377 -0.09556 0.08803 0.02079 770.83458 -299.54155 -1426.05335 0.00171 0.00000 0.00000 0.00000 - C 7.57138 2.51757 10.25155 -0.00647 -0.02810 -0.01686 913.80646 677.80742 2376.69071 0.01100 0.00000 0.00000 0.00000 - C 5.47458 3.67133 10.11810 -0.00074 0.02842 -0.02618 -519.34880 -468.32856 -1189.28162 -0.01167 0.00000 0.00000 0.00000 - C 6.87875 3.75550 10.19283 0.00539 -0.01865 0.01197 -686.60275 -1952.93681 2001.10003 0.00168 0.00000 0.00000 0.00000 -32 -time= 104.000 (fs) Energy= -186.44212 (Hartree) Temperature= 1821.639 (Given Temp.= 995.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.42911 -0.00872 -0.17068 -0.07366 -0.05470 0.03336 -753.65736 964.08739 967.56300 -0.01137 0.00000 0.00000 0.00000 - C 2.33953 0.04729 -0.10899 -0.01160 -0.00717 0.00369 -657.85247 -963.16155 1968.21740 0.00177 0.00000 0.00000 0.00000 - C 0.18749 1.18017 -0.02631 0.03710 0.05950 -0.02381 -313.40294 -972.70935 -1484.84477 0.01692 0.00000 0.00000 0.00000 - C 1.63950 1.27681 -0.07584 -0.01881 -0.00623 0.01430 -1135.14567 -1074.43652 -231.40351 0.00898 0.00000 0.00000 0.00000 - C 0.51052 -0.00782 10.24722 -0.03487 0.05835 -0.00090 1136.01223 166.00047 1858.44452 0.04549 0.00000 0.00000 0.00000 - C 3.33922 0.07127 9.97421 0.00208 -0.00973 0.00481 2727.27890 -552.26067 -2062.02459 0.02977 0.00000 0.00000 0.00000 - C 1.17683 1.23863 10.16323 0.04842 0.01106 -0.01567 1494.26120 374.86476 1108.71433 -0.03764 0.00000 0.00000 0.00000 - C 2.67378 1.28407 10.00485 -0.06718 0.03523 0.00734 1406.23271 -696.65465 -2411.07277 0.01341 0.00000 0.00000 0.00000 - C -0.54107 2.42614 -0.10269 0.09356 -0.00407 0.01095 -32.96549 1127.58128 -144.10363 -0.00463 0.00000 0.00000 0.00000 - C 2.31877 2.50301 0.04275 0.05050 -0.02781 -0.03530 -385.19279 -1370.65386 511.83634 -0.03876 0.00000 0.00000 0.00000 - C 0.27913 3.65676 -0.07243 -0.11085 0.01445 -0.01243 -1147.47579 -996.89880 1962.60940 0.00119 0.00000 0.00000 0.00000 - C 1.60328 3.75585 -0.05571 0.08447 -0.04284 0.01158 -129.91453 285.74379 -610.42397 0.02428 0.00000 0.00000 0.00000 - C 0.44451 2.45418 10.09677 0.01806 0.00974 0.02799 291.91846 622.42532 -484.96286 0.00466 0.00000 0.00000 0.00000 - C 3.32598 2.53976 9.96567 0.01715 0.00078 -0.00458 1915.83587 -951.37253 -660.26320 -0.03008 0.00000 0.00000 0.00000 - C 1.07711 3.71192 10.10344 0.12101 -0.03109 -0.00131 537.22760 742.41365 2125.62104 0.00899 0.00000 0.00000 0.00000 - C 2.56459 3.82661 10.05754 0.00855 -0.08582 -0.01544 -549.10954 -317.33646 -1062.96300 -0.03523 0.00000 0.00000 0.00000 - C 3.73257 -0.03736 -0.13561 0.02835 0.00637 0.00803 -1300.45583 -633.24479 -129.15223 -0.00469 0.00000 0.00000 0.00000 - C 6.56144 -0.04837 -0.03975 0.08328 -0.06169 -0.03527 -529.22709 1645.89594 -2523.55539 -0.00428 0.00000 0.00000 0.00000 - C 4.48277 1.18433 -0.22804 0.01838 -0.06233 0.01097 145.89305 954.61438 -62.26012 0.01894 0.00000 0.00000 0.00000 - C 5.90160 1.10316 -0.20505 -0.00856 0.07468 0.00899 -1921.38743 832.34988 199.52491 0.00955 0.00000 0.00000 0.00000 - C 4.76137 0.03677 9.98287 -0.01500 -0.06417 0.00465 126.38562 1344.05835 1051.26433 -0.00865 0.00000 0.00000 0.00000 - C 7.64464 0.04142 10.29355 -0.05615 -0.00573 -0.00974 1183.75013 -228.33172 659.80794 0.00129 0.00000 0.00000 0.00000 - C 5.43601 1.22269 9.97168 0.10220 -0.02391 0.02386 207.75328 1375.82669 82.47122 0.02104 0.00000 0.00000 0.00000 - C 6.93808 1.25173 10.22178 -0.05252 0.00808 -0.00996 -249.70015 457.33656 225.21108 -0.02805 0.00000 0.00000 0.00000 - C 3.84262 2.34250 -0.11731 -0.09338 0.12938 0.02731 -1444.39476 -1289.45885 -1210.26573 -0.00097 0.00000 0.00000 0.00000 - C 6.64306 2.37384 -0.17470 -0.07313 -0.00051 0.00197 -521.82162 400.49472 -338.88099 0.00355 0.00000 0.00000 0.00000 - C 4.47218 3.67545 0.00912 0.01679 -0.06051 -0.03959 1105.91469 1844.48551 -478.04664 -0.01756 0.00000 0.00000 0.00000 - C 5.91127 3.58860 -0.11444 -0.02257 0.04345 0.01552 -1273.58836 -1400.74222 -488.42100 -0.00290 0.00000 0.00000 0.00000 - C 4.84051 2.41081 9.90084 -0.09946 0.09627 0.02037 356.46081 68.37493 -1293.52857 0.01001 0.00000 0.00000 0.00000 - C 7.57995 2.52298 10.27383 -0.01208 -0.04075 -0.02071 856.75764 540.74108 2228.14732 0.01847 0.00000 0.00000 0.00000 - C 5.46953 3.66796 10.10555 0.00629 0.03554 -0.01989 -504.85712 -337.04947 -1255.64592 -0.01505 0.00000 0.00000 0.00000 - C 6.87233 3.73587 10.21266 0.01348 0.00630 0.00866 -641.53327 -1962.98327 1982.38605 0.00158 0.00000 0.00000 0.00000 -32 -time= 105.000 (fs) Energy= -186.44324 (Hartree) Temperature= 1677.722 (Given Temp.= 994.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.43932 -0.00169 -0.16005 -0.07624 -0.06764 0.02773 -1020.99723 702.95296 1062.94895 -0.00734 0.00000 0.00000 0.00000 - C 2.33275 0.03777 -0.08997 -0.01054 -0.00157 -0.00232 -677.80562 -952.65766 1902.36998 0.00695 0.00000 0.00000 0.00000 - C 0.18599 1.17325 -0.04151 0.03519 0.07410 -0.01870 -150.27788 -691.83193 -1520.24744 0.02006 0.00000 0.00000 0.00000 - C 1.62786 1.26625 -0.07748 -0.01153 -0.00431 0.01589 -1164.68078 -1055.56015 -163.96778 0.00838 0.00000 0.00000 0.00000 - C 0.52000 -0.00387 10.26501 -0.03625 0.06192 -0.00126 948.15780 395.45172 1778.51345 0.04735 0.00000 0.00000 0.00000 - C 3.36546 0.06558 9.95463 -0.03014 -0.00992 0.00844 2623.73361 -568.99604 -1957.83908 0.03213 0.00000 0.00000 0.00000 - C 1.19312 1.24267 10.17323 0.04073 0.01175 -0.02064 1628.99172 404.23525 999.76604 -0.04054 0.00000 0.00000 0.00000 - C 2.68454 1.27881 9.98203 -0.06125 0.03303 0.01224 1076.45154 -525.38541 -2282.30891 0.01326 0.00000 0.00000 0.00000 - C -0.53760 2.43679 -0.10363 0.07672 -0.01896 0.00962 347.29758 1064.78496 -93.81756 -0.00774 0.00000 0.00000 0.00000 - C 2.31712 2.48874 0.04622 0.04462 -0.01912 -0.03919 -164.85773 -1427.01895 347.91025 -0.03860 0.00000 0.00000 0.00000 - C 0.26363 3.64779 -0.05412 -0.08700 0.02970 -0.01615 -1549.22472 -897.46721 1831.69678 -0.00182 0.00000 0.00000 0.00000 - C 1.60545 3.75686 -0.06109 0.06269 -0.05856 0.01712 217.49440 100.52886 -538.44254 0.02021 0.00000 0.00000 0.00000 - C 0.44804 2.46054 10.09326 0.02476 0.00600 0.03410 353.10405 636.29087 -351.66250 0.00013 0.00000 0.00000 0.00000 - C 3.34505 2.53067 9.95915 -0.00001 0.00559 -0.00756 1906.62416 -909.15418 -651.67010 -0.02810 0.00000 0.00000 0.00000 - C 1.08716 3.71778 10.12377 0.11667 -0.03682 -0.00747 1005.24692 586.00490 2033.05009 0.01452 0.00000 0.00000 0.00000 - C 2.55967 3.82009 10.04672 0.02995 -0.07893 -0.01336 -491.91393 -651.84302 -1081.82016 -0.04111 0.00000 0.00000 0.00000 - C 3.72125 -0.04317 -0.13653 0.04259 0.01726 0.00881 -1132.22891 -581.45708 -91.31340 -0.00875 0.00000 0.00000 0.00000 - C 6.55974 -0.03509 -0.06538 0.07314 -0.07145 -0.02748 -170.22955 1328.47454 -2562.72992 -0.01153 0.00000 0.00000 0.00000 - C 4.48491 1.19096 -0.22819 -0.00404 -0.07005 0.01045 214.37534 662.97766 -15.23870 0.02301 0.00000 0.00000 0.00000 - C 5.88283 1.11417 -0.20277 0.01289 0.06691 0.00594 -1877.12369 1100.57821 227.75489 0.01433 0.00000 0.00000 0.00000 - C 4.76198 0.04706 9.99314 0.00257 -0.06943 -0.00134 60.47502 1029.00785 1026.96527 -0.00660 0.00000 0.00000 0.00000 - C 7.65372 0.03900 10.29948 -0.06774 -0.00443 -0.00796 907.76517 -242.17059 593.32191 -0.00668 0.00000 0.00000 0.00000 - C 5.44214 1.23491 9.97344 0.10063 -0.03296 0.02405 613.09829 1222.48515 175.73333 0.01916 0.00000 0.00000 0.00000 - C 6.93356 1.25644 10.22353 -0.03972 0.00080 -0.00712 -452.11753 471.27283 175.67422 -0.02896 0.00000 0.00000 0.00000 - C 3.82499 2.33537 -0.12781 -0.08125 0.13900 0.03097 -1763.22475 -712.57824 -1049.93093 -0.00476 0.00000 0.00000 0.00000 - C 6.63509 2.37766 -0.17787 -0.06330 -0.00336 0.00355 -796.52768 381.95403 -316.96050 0.00188 0.00000 0.00000 0.00000 - C 4.48347 3.69069 0.00293 -0.00831 -0.07867 -0.03873 1128.53507 1523.68523 -618.69966 -0.01576 0.00000 0.00000 0.00000 - C 5.89815 3.57693 -0.11849 -0.00569 0.06670 0.01270 -1312.66229 -1167.28041 -405.47567 0.00149 0.00000 0.00000 0.00000 - C 4.83990 2.41537 9.88926 -0.09630 0.09538 0.01987 -60.92400 455.39630 -1157.89852 0.01669 0.00000 0.00000 0.00000 - C 7.58768 2.52651 10.29435 -0.01578 -0.05084 -0.02429 772.65908 353.50559 2052.82272 0.02478 0.00000 0.00000 0.00000 - C 5.46495 3.66617 10.09270 0.01294 0.04096 -0.01327 -458.62984 -179.31454 -1284.61062 -0.01714 0.00000 0.00000 0.00000 - C 6.86673 3.71730 10.23202 0.01901 0.02800 0.00506 -560.58362 -1856.87150 1936.10614 0.00111 0.00000 0.00000 0.00000 -32 -time= 106.000 (fs) Energy= -186.44650 (Hartree) Temperature= 1536.719 (Given Temp.= 993.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.45212 0.00228 -0.14880 -0.07435 -0.07295 0.02237 -1280.65536 396.72638 1124.81191 -0.00410 0.00000 0.00000 0.00000 - C 2.32587 0.02863 -0.07194 -0.00783 0.00326 -0.00760 -688.39143 -914.07288 1803.33005 0.01135 0.00000 0.00000 0.00000 - C 0.18598 1.16965 -0.05675 0.03047 0.08050 -0.01392 -1.12214 -360.09064 -1523.99707 0.02114 0.00000 0.00000 0.00000 - C 1.61629 1.25602 -0.07840 -0.00349 -0.00303 0.01698 -1156.31410 -1023.17841 -92.05682 0.00806 0.00000 0.00000 0.00000 - C 0.52757 0.00240 10.28190 -0.03433 0.05902 -0.00245 757.09769 626.75723 1689.58920 0.04614 0.00000 0.00000 0.00000 - C 3.38924 0.05976 9.93632 -0.06141 -0.00889 0.01139 2378.34594 -582.23083 -1831.39183 0.03272 0.00000 0.00000 0.00000 - C 1.21028 1.24700 10.18192 0.03120 0.01223 -0.02473 1716.59468 432.60062 869.33011 -0.04148 0.00000 0.00000 0.00000 - C 2.69232 1.27514 9.96078 -0.05265 0.02850 0.01651 778.40651 -367.29105 -2125.25585 0.01200 0.00000 0.00000 0.00000 - C -0.53119 2.44617 -0.10413 0.05358 -0.03348 0.00748 640.65546 938.00680 -50.52248 -0.00942 0.00000 0.00000 0.00000 - C 2.31735 2.47437 0.04796 0.03677 -0.00961 -0.04201 23.06260 -1436.93576 173.34743 -0.03642 0.00000 0.00000 0.00000 - C 0.24536 3.64043 -0.03731 -0.05781 0.04398 -0.01929 -1827.40430 -735.25911 1680.17455 -0.00359 0.00000 0.00000 0.00000 - C 1.61005 3.75545 -0.06553 0.03782 -0.07144 0.02223 460.33024 -140.63110 -443.89241 0.01491 0.00000 0.00000 0.00000 - C 0.45240 2.46685 10.09128 0.03023 0.00270 0.03948 436.39275 630.49441 -197.38882 -0.00415 0.00000 0.00000 0.00000 - C 3.36321 2.52223 9.95263 -0.01796 0.00942 -0.01013 1816.66291 -843.72492 -651.41768 -0.02399 0.00000 0.00000 0.00000 - C 1.10145 3.72188 10.14284 0.10551 -0.03705 -0.01228 1428.85092 409.73705 1907.06185 0.01879 0.00000 0.00000 0.00000 - C 2.55619 3.81070 10.03588 0.05016 -0.07004 -0.01145 -347.82713 -939.75142 -1084.70867 -0.04443 0.00000 0.00000 0.00000 - C 3.71218 -0.04801 -0.13704 0.05376 0.02522 0.00959 -906.89281 -484.36963 -51.39679 -0.01192 0.00000 0.00000 0.00000 - C 6.56107 -0.02531 -0.09091 0.05947 -0.07293 -0.01953 133.07456 977.37623 -2552.80133 -0.01836 0.00000 0.00000 0.00000 - C 4.48679 1.19445 -0.22791 -0.02908 -0.06745 0.01044 187.97442 348.93068 27.70594 0.02544 0.00000 0.00000 0.00000 - C 5.86547 1.12736 -0.20036 0.03558 0.05382 0.00326 -1736.57310 1318.77894 241.04505 0.01838 0.00000 0.00000 0.00000 - C 4.76266 0.05406 10.00288 0.02156 -0.06956 -0.00643 67.99280 700.16644 973.17634 -0.00349 0.00000 0.00000 0.00000 - C 7.65963 0.03652 10.30481 -0.07428 -0.00298 -0.00604 591.50738 -248.63775 533.23819 -0.01305 0.00000 0.00000 0.00000 - C 5.45205 1.24523 9.97609 0.09058 -0.03562 0.02321 990.43838 1031.78106 264.58959 0.01515 0.00000 0.00000 0.00000 - C 6.92765 1.26096 10.22492 -0.02690 -0.00571 -0.00432 -591.16810 452.26926 138.66655 -0.02735 0.00000 0.00000 0.00000 - C 3.80491 2.33419 -0.13657 -0.06356 0.13496 0.03280 -2008.07871 -117.84559 -875.37640 -0.00870 0.00000 0.00000 0.00000 - C 6.62495 2.38116 -0.18075 -0.04945 -0.00479 0.00532 -1014.50958 350.35755 -287.62951 -0.00092 0.00000 0.00000 0.00000 - C 4.49389 3.70203 -0.00453 -0.03396 -0.08906 -0.03698 1041.78265 1134.22112 -745.86122 -0.01265 0.00000 0.00000 0.00000 - C 5.88541 3.56850 -0.12184 0.01204 0.08293 0.00905 -1273.74135 -842.95688 -335.05671 0.00680 0.00000 0.00000 0.00000 - C 4.83544 2.42356 9.87903 -0.08554 0.08529 0.01963 -446.82616 818.98175 -1023.04291 0.02136 0.00000 0.00000 0.00000 - C 7.59440 2.52783 10.31293 -0.01750 -0.05745 -0.02741 672.53590 131.58958 1857.99722 0.02932 0.00000 0.00000 0.00000 - C 5.46110 3.66612 10.07993 0.01882 0.04467 -0.00652 -384.78366 -5.52649 -1277.55964 -0.01776 0.00000 0.00000 0.00000 - C 6.86215 3.70074 10.25067 0.02248 0.04554 0.00125 -457.41788 -1656.27262 1865.29214 0.00022 0.00000 0.00000 0.00000 -32 -time= 107.000 (fs) Energy= -186.45170 (Hartree) Temperature= 1408.151 (Given Temp.= 992.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.46726 0.00310 -0.13724 -0.06691 -0.07019 0.01709 -1513.49391 82.31774 1156.45653 -0.00190 0.00000 0.00000 0.00000 - C 2.31903 0.02009 -0.05515 -0.00383 0.00658 -0.01225 -684.14687 -853.43461 1678.99443 0.01449 0.00000 0.00000 0.00000 - C 0.18719 1.16948 -0.07176 0.02239 0.07835 -0.00940 121.66506 -17.18361 -1500.85540 0.02000 0.00000 0.00000 0.00000 - C 1.60519 1.24620 -0.07859 0.00503 -0.00221 0.01756 -1110.27386 -982.19231 -18.88244 0.00822 0.00000 0.00000 0.00000 - C 0.53337 0.01072 10.29782 -0.02979 0.05054 -0.00439 579.50744 831.84826 1591.90080 0.04214 0.00000 0.00000 0.00000 - C 3.40932 0.05388 9.91942 -0.08801 -0.00703 0.01350 2007.45009 -587.77559 -1690.34592 0.03136 0.00000 0.00000 0.00000 - C 1.22781 1.25159 10.18917 0.02031 0.01233 -0.02785 1753.03239 459.37171 724.58153 -0.04047 0.00000 0.00000 0.00000 - C 2.69758 1.27281 9.94130 -0.04263 0.02243 0.02013 525.93110 -233.42640 -1948.29688 0.00999 0.00000 0.00000 0.00000 - C -0.52296 2.45372 -0.10431 0.02776 -0.04690 0.00478 823.14402 754.44015 -17.76692 -0.00946 0.00000 0.00000 0.00000 - C 2.31905 2.46036 0.04791 0.02679 0.00019 -0.04353 169.93908 -1400.95852 -4.81675 -0.03268 0.00000 0.00000 0.00000 - C 0.22571 3.63524 -0.02216 -0.02790 0.05627 -0.02174 -1965.24371 -519.93599 1515.18053 -0.00407 0.00000 0.00000 0.00000 - C 1.61594 3.75124 -0.06885 0.01397 -0.07999 0.02679 588.70590 -421.03227 -331.28344 0.00910 0.00000 0.00000 0.00000 - C 0.45776 2.47293 10.09100 0.03418 -0.00011 0.04409 535.46124 608.61084 -28.12051 -0.00802 0.00000 0.00000 0.00000 - C 3.37971 2.51461 9.94605 -0.03604 0.01248 -0.01222 1649.91552 -761.93381 -658.34749 -0.01811 0.00000 0.00000 0.00000 - C 1.11924 3.72427 10.16042 0.08862 -0.03244 -0.01574 1779.49952 239.25292 1758.51448 0.02193 0.00000 0.00000 0.00000 - C 2.55491 3.79897 10.02513 0.06796 -0.06001 -0.00974 -127.75337 -1172.95982 -1074.41982 -0.04522 0.00000 0.00000 0.00000 - C 3.70575 -0.05159 -0.13714 0.06103 0.03042 0.01034 -643.23357 -357.62244 -10.08988 -0.01405 0.00000 0.00000 0.00000 - C 6.56472 -0.01899 -0.11589 0.04306 -0.06854 -0.01152 365.64719 632.88319 -2498.75512 -0.02388 0.00000 0.00000 0.00000 - C 4.48740 1.19504 -0.22723 -0.05347 -0.05732 0.01067 61.09008 59.17738 68.30140 0.02614 0.00000 0.00000 0.00000 - C 5.85044 1.14203 -0.19794 0.05623 0.03745 0.00060 -1503.01991 1466.97033 241.67350 0.02134 0.00000 0.00000 0.00000 - C 4.76417 0.05790 10.01184 0.03904 -0.06543 -0.01075 151.30588 383.64625 896.72144 0.00007 0.00000 0.00000 0.00000 - C 7.66225 0.03404 10.30963 -0.07575 -0.00177 -0.00398 261.66168 -247.70620 481.20725 -0.01790 0.00000 0.00000 0.00000 - C 5.46508 1.25358 9.97953 0.07305 -0.03281 0.02131 1303.73890 834.71145 344.33100 0.00985 0.00000 0.00000 0.00000 - C 6.92096 1.26502 10.22606 -0.01407 -0.01127 -0.00161 -668.75700 405.75701 114.08892 -0.02325 0.00000 0.00000 0.00000 - C 3.78331 2.33851 -0.14354 -0.04095 0.12107 0.03304 -2159.66902 431.76626 -697.76682 -0.01210 0.00000 0.00000 0.00000 - C 6.61334 2.38429 -0.18326 -0.03405 -0.00465 0.00713 -1160.89686 312.85985 -251.23084 -0.00420 0.00000 0.00000 0.00000 - C 4.50240 3.70920 -0.01309 -0.05854 -0.09299 -0.03456 850.88228 716.63137 -856.00200 -0.00900 0.00000 0.00000 0.00000 - C 5.87382 3.56385 -0.12466 0.02937 0.09237 0.00501 -1159.04102 -465.18539 -281.18167 0.01205 0.00000 0.00000 0.00000 - C 4.82775 2.43476 9.87012 -0.06778 0.06818 0.01973 -768.07017 1119.88962 -890.81622 0.02391 0.00000 0.00000 0.00000 - C 7.60008 2.52676 10.32945 -0.01749 -0.06003 -0.03006 567.12538 -106.62079 1651.04229 0.03169 0.00000 0.00000 0.00000 - C 5.45821 3.66786 10.06755 0.02375 0.04657 0.00008 -289.00349 174.64801 -1237.40236 -0.01686 0.00000 0.00000 0.00000 - C 6.85872 3.68687 10.26841 0.02466 0.05838 -0.00270 -343.09997 -1386.81458 1773.38636 -0.00111 0.00000 0.00000 0.00000 -32 -time= 108.000 (fs) Energy= -186.45807 (Hartree) Temperature= 1292.427 (Given Temp.= 991.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.48424 0.00106 -0.12563 -0.05394 -0.06069 0.01181 -1698.23691 -204.38656 1160.85153 -0.00058 0.00000 0.00000 0.00000 - C 2.31241 0.01230 -0.03978 0.00094 0.00775 -0.01618 -661.49113 -779.51441 1536.39537 0.01602 0.00000 0.00000 0.00000 - C 0.18924 1.17246 -0.08631 0.01140 0.06892 -0.00501 204.89302 298.71847 -1455.10684 0.01697 0.00000 0.00000 0.00000 - C 1.59491 1.23683 -0.07806 0.01368 -0.00165 0.01771 -1028.30845 -936.41923 52.77507 0.00884 0.00000 0.00000 0.00000 - C 0.53765 0.02061 10.31268 -0.02365 0.03826 -0.00681 427.51789 988.74083 1485.72672 0.03582 0.00000 0.00000 0.00000 - C 3.42474 0.04805 9.90400 -0.10662 -0.00483 0.01496 1542.02727 -583.33558 -1542.02354 0.02802 0.00000 0.00000 0.00000 - C 1.24518 1.25643 10.19489 0.00863 0.01191 -0.02990 1737.13633 483.40289 572.36299 -0.03767 0.00000 0.00000 0.00000 - C 2.70084 1.27150 9.92371 -0.03228 0.01550 0.02302 325.33269 -130.26654 -1758.98475 0.00763 0.00000 0.00000 0.00000 - C -0.51407 2.45896 -0.10429 0.00259 -0.05786 0.00194 888.94438 523.97793 2.46323 -0.00799 0.00000 0.00000 0.00000 - C 2.32173 2.44714 0.04612 0.01448 0.00965 -0.04364 268.15407 -1322.26774 -179.48001 -0.02767 0.00000 0.00000 0.00000 - C 0.20603 3.63259 -0.00873 -0.00065 0.06515 -0.02338 -1968.07122 -264.81002 1343.54913 -0.00361 0.00000 0.00000 0.00000 - C 1.62206 3.74405 -0.07090 -0.00643 -0.08306 0.03055 612.10098 -719.14089 -205.16791 0.00329 0.00000 0.00000 0.00000 - C 0.46419 2.47868 10.09251 0.03636 -0.00240 0.04785 643.07010 574.30361 150.69429 -0.01134 0.00000 0.00000 0.00000 - C 3.39385 2.50792 9.93934 -0.05331 0.01490 -0.01379 1413.27458 -669.38362 -670.80529 -0.01099 0.00000 0.00000 0.00000 - C 1.13961 3.72523 10.17640 0.06769 -0.02451 -0.01803 2036.70171 95.56519 1597.43212 0.02398 0.00000 0.00000 0.00000 - C 2.55644 3.78548 10.01460 0.08238 -0.04926 -0.00821 152.53125 -1348.89462 -1053.78954 -0.04368 0.00000 0.00000 0.00000 - C 3.70213 -0.05375 -0.13682 0.06377 0.03313 0.01106 -362.13576 -215.45504 32.05653 -0.01498 0.00000 0.00000 0.00000 - C 6.56991 -0.01576 -0.13995 0.02490 -0.06076 -0.00349 518.39649 322.16644 -2406.02576 -0.02740 0.00000 0.00000 0.00000 - C 4.48583 1.19330 -0.22615 -0.07292 -0.04312 0.01095 -157.21445 -174.49352 107.41456 0.02512 0.00000 0.00000 0.00000 - C 5.83850 1.15739 -0.19564 0.07124 0.01994 -0.00226 -1193.37843 1535.91225 230.67101 0.02278 0.00000 0.00000 0.00000 - C 4.76717 0.05889 10.01988 0.05184 -0.05802 -0.01456 299.82793 99.31761 803.65877 0.00328 0.00000 0.00000 0.00000 - C 7.66168 0.03163 10.31401 -0.07266 -0.00095 -0.00184 -57.35537 -241.02628 438.45316 -0.02146 0.00000 0.00000 0.00000 - C 5.48033 1.26014 9.98364 0.04986 -0.02666 0.01842 1524.82439 656.40906 410.87395 0.00429 0.00000 0.00000 0.00000 - C 6.91408 1.26840 10.22707 -0.00119 -0.01578 0.00104 -688.12574 337.87922 101.28464 -0.01691 0.00000 0.00000 0.00000 - C 3.76127 2.34745 -0.14881 -0.01520 0.10134 0.03206 -2204.12177 894.40176 -526.14159 -0.01434 0.00000 0.00000 0.00000 - C 6.60101 2.38706 -0.18534 -0.01879 -0.00280 0.00879 -1233.17136 276.77982 -208.58413 -0.00719 0.00000 0.00000 0.00000 - C 4.50808 3.71223 -0.02256 -0.07974 -0.09181 -0.03182 568.25466 303.00900 -947.29314 -0.00550 0.00000 0.00000 0.00000 - C 5.86405 3.56317 -0.12711 0.04450 0.09573 0.00091 -976.52646 -68.02231 -245.39606 0.01625 0.00000 0.00000 0.00000 - C 4.81778 2.44807 9.86250 -0.04476 0.04745 0.02016 -997.77724 1331.66834 -761.91577 0.02452 0.00000 0.00000 0.00000 - C 7.60473 2.52334 10.34383 -0.01606 -0.05833 -0.03214 465.27334 -341.96128 1438.38070 0.03178 0.00000 0.00000 0.00000 - C 5.45643 3.67138 10.05587 0.02749 0.04649 0.00626 -177.44481 352.12218 -1168.21292 -0.01457 0.00000 0.00000 0.00000 - C 6.85647 3.67612 10.28504 0.02622 0.06635 -0.00663 -224.90200 -1074.99697 1663.88346 -0.00270 0.00000 0.00000 0.00000 -32 -time= 109.000 (fs) Energy= -186.46502 (Hartree) Temperature= 1187.872 (Given Temp.= 990.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.50240 -0.00330 -0.11422 -0.03635 -0.04675 0.00655 -1815.80146 -436.09747 1140.68273 0.00037 0.00000 0.00000 0.00000 - C 2.30622 0.00527 -0.02596 0.00590 0.00650 -0.01954 -619.16792 -703.01119 1381.97710 0.01578 0.00000 0.00000 0.00000 - C 0.19163 1.17804 -0.10021 -0.00110 0.05456 -0.00065 238.74046 557.97019 -1390.42163 0.01280 0.00000 0.00000 0.00000 - C 1.58577 1.22795 -0.07686 0.02201 -0.00117 0.01744 -913.47808 -888.50647 120.80778 0.00974 0.00000 0.00000 0.00000 - C 0.54072 0.03145 10.32640 -0.01685 0.02417 -0.00943 307.70434 1084.72084 1371.88114 0.02784 0.00000 0.00000 0.00000 - C 3.43498 0.04236 9.89008 -0.11521 -0.00274 0.01615 1024.23851 -568.72673 -1392.10937 0.02289 0.00000 0.00000 0.00000 - C 1.26189 1.26146 10.19908 -0.00332 0.01087 -0.03092 1670.62922 503.05752 419.00782 -0.03339 0.00000 0.00000 0.00000 - C 2.70260 1.27090 9.90806 -0.02255 0.00826 0.02520 176.82319 -60.44197 -1564.09511 0.00530 0.00000 0.00000 0.00000 - C -0.50560 2.46157 -0.10418 -0.01935 -0.06448 -0.00075 847.56809 261.19662 10.14974 -0.00559 0.00000 0.00000 0.00000 - C 2.32484 2.43507 0.04267 0.00017 0.01803 -0.04238 310.69301 -1206.49032 -344.19019 -0.02152 0.00000 0.00000 0.00000 - C 0.18747 3.63271 0.00299 0.02194 0.06897 -0.02432 -1856.02213 12.13415 1171.46676 -0.00288 0.00000 0.00000 0.00000 - C 1.62757 3.73394 -0.07160 -0.02241 -0.08019 0.03339 550.66360 -1010.67167 -70.56568 -0.00216 0.00000 0.00000 0.00000 - C 0.47171 2.48399 10.09585 0.03679 -0.00415 0.05067 751.57480 531.20894 333.99744 -0.01391 0.00000 0.00000 0.00000 - C 3.40502 2.50221 9.93247 -0.06846 0.01664 -0.01494 1116.97463 -570.57673 -687.05927 -0.00329 0.00000 0.00000 0.00000 - C 1.16151 3.72514 10.19072 0.04496 -0.01512 -0.01927 2189.79910 -8.39535 1432.02861 0.02497 0.00000 0.00000 0.00000 - C 2.56118 3.77080 10.00434 0.09241 -0.03803 -0.00683 474.35085 -1468.06552 -1025.35216 -0.04020 0.00000 0.00000 0.00000 - C 3.70128 -0.05444 -0.13607 0.06175 0.03365 0.01167 -85.02500 -69.90170 74.62365 -0.01458 0.00000 0.00000 0.00000 - C 6.57579 -0.01517 -0.16275 0.00581 -0.05136 0.00430 588.17784 59.51249 -2279.84851 -0.02856 0.00000 0.00000 0.00000 - C 4.48142 1.18992 -0.22470 -0.08374 -0.02759 0.01118 -440.72248 -337.42928 145.14650 0.02236 0.00000 0.00000 0.00000 - C 5.83012 1.17265 -0.19355 0.07797 0.00278 -0.00532 -837.84959 1526.48770 208.19165 0.02257 0.00000 0.00000 0.00000 - C 4.77207 0.05750 10.02686 0.05764 -0.04828 -0.01820 490.49680 -139.38269 698.44032 0.00543 0.00000 0.00000 0.00000 - C 7.65822 0.02932 10.31807 -0.06569 -0.00057 0.00036 -345.63669 -230.78370 405.56674 -0.02390 0.00000 0.00000 0.00000 - C 5.49669 1.26525 9.98825 0.02326 -0.01944 0.01477 1636.17485 511.14114 460.90377 -0.00068 0.00000 0.00000 0.00000 - C 6.90755 1.27095 10.22807 0.01174 -0.01924 0.00359 -652.77679 254.87738 99.57208 -0.00878 0.00000 0.00000 0.00000 - C 3.73991 2.35994 -0.15247 0.01162 0.07924 0.03013 -2136.69497 1249.10736 -366.76665 -0.01501 0.00000 0.00000 0.00000 - C 6.58864 2.38955 -0.18695 -0.00460 0.00062 0.01018 -1236.74171 249.43676 -161.13230 -0.00913 0.00000 0.00000 0.00000 - C 4.51023 3.71139 -0.03276 -0.09512 -0.08688 -0.02894 215.10278 -83.17442 -1019.81227 -0.00279 0.00000 0.00000 0.00000 - C 5.85664 3.56637 -0.12938 0.05534 0.09402 -0.00283 -740.98542 320.21856 -227.44073 0.01864 0.00000 0.00000 0.00000 - C 4.80658 2.46252 9.85613 -0.01897 0.02644 0.02077 -1119.30576 1444.58639 -636.59272 0.02347 0.00000 0.00000 0.00000 - C 7.60847 2.51778 10.35608 -0.01352 -0.05263 -0.03370 373.74041 -556.19768 1225.58565 0.02974 0.00000 0.00000 0.00000 - C 5.45587 3.67657 10.04512 0.03005 0.04421 0.01179 -56.73657 518.24717 -1074.99639 -0.01107 0.00000 0.00000 0.00000 - C 6.85541 3.66866 10.30045 0.02760 0.06964 -0.01039 -106.50791 -746.05033 1540.35348 -0.00442 0.00000 0.00000 0.00000 -32 -time= 110.000 (fs) Energy= -186.47223 (Hartree) Temperature= 1093.724 (Given Temp.= 989.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.52093 -0.00928 -0.10323 -0.01571 -0.03089 0.00146 -1852.69205 -597.45915 1098.60141 0.00153 0.00000 0.00000 0.00000 - C 2.30064 -0.00108 -0.01375 0.01055 0.00306 -0.02234 -558.34539 -634.78870 1220.80646 0.01394 0.00000 0.00000 0.00000 - C 0.19383 1.18548 -0.11331 -0.01334 0.03769 0.00372 220.06708 743.36154 -1309.64318 0.00831 0.00000 0.00000 0.00000 - C 1.57807 1.21955 -0.07502 0.02949 -0.00066 0.01683 -770.40588 -839.91855 183.52824 0.01065 0.00000 0.00000 0.00000 - C 0.54294 0.04262 10.33891 -0.01017 0.01000 -0.01206 221.71834 1116.64474 1251.86959 0.01903 0.00000 0.00000 0.00000 - C 3.43999 0.03690 9.87764 -0.11337 -0.00099 0.01744 500.81246 -545.61936 -1243.84698 0.01640 0.00000 0.00000 0.00000 - C 1.27746 1.26662 10.20178 -0.01504 0.00918 -0.03098 1557.21463 516.50409 269.91641 -0.02804 0.00000 0.00000 0.00000 - C 2.70336 1.27066 9.89437 -0.01410 0.00104 0.02673 75.81272 -23.69655 -1369.21768 0.00337 0.00000 0.00000 0.00000 - C -0.49840 2.46144 -0.10412 -0.03656 -0.06519 -0.00292 719.19092 -13.08205 6.55575 -0.00292 0.00000 0.00000 0.00000 - C 2.32777 2.42445 0.03774 -0.01532 0.02468 -0.03991 292.79653 -1061.83622 -493.48879 -0.01450 0.00000 0.00000 0.00000 - C 0.17090 3.63559 0.01302 0.03888 0.06646 -0.02479 -1656.73231 288.03591 1003.73667 -0.00257 0.00000 0.00000 0.00000 - C 1.63185 3.72122 -0.07093 -0.03408 -0.07164 0.03528 427.81845 -1271.67322 67.60400 -0.00699 0.00000 0.00000 0.00000 - C 0.48025 2.48881 10.10102 0.03557 -0.00534 0.05258 854.12210 482.71148 517.23378 -0.01552 0.00000 0.00000 0.00000 - C 3.41277 2.49752 9.92541 -0.07979 0.01758 -0.01572 775.46648 -469.64686 -705.76174 0.00433 0.00000 0.00000 0.00000 - C 1.18390 3.72446 10.20341 0.02272 -0.00578 -0.01972 2238.88570 -68.52685 1268.94337 0.02487 0.00000 0.00000 0.00000 - C 2.56935 3.75547 9.99443 0.09710 -0.02639 -0.00552 816.55749 -1532.59859 -991.22957 -0.03535 0.00000 0.00000 0.00000 - C 3.70295 -0.05375 -0.13490 0.05507 0.03202 0.01221 167.76338 69.23480 117.00049 -0.01283 0.00000 0.00000 0.00000 - C 6.58155 -0.01667 -0.18401 -0.01332 -0.04134 0.01142 576.25281 -150.05310 -2125.90305 -0.02749 0.00000 0.00000 0.00000 - C 4.47392 1.18564 -0.22289 -0.08418 -0.01222 0.01131 -750.11461 -427.84945 181.29867 0.01817 0.00000 0.00000 0.00000 - C 5.82538 1.18711 -0.19181 0.07548 -0.01324 -0.00843 -474.87753 1446.12705 174.42028 0.02071 0.00000 0.00000 0.00000 - C 4.77900 0.05425 10.03270 0.05555 -0.03677 -0.02194 692.28240 -324.67462 583.61174 0.00622 0.00000 0.00000 0.00000 - C 7.65234 0.02713 10.32189 -0.05561 -0.00048 0.00256 -588.33433 -219.21913 382.74632 -0.02537 0.00000 0.00000 0.00000 - C 5.51301 1.26928 9.99317 -0.00434 -0.01269 0.01074 1631.42566 402.53878 492.53709 -0.00463 0.00000 0.00000 0.00000 - C 6.90189 1.27257 10.22915 0.02432 -0.02168 0.00596 -566.53833 162.43406 108.01938 0.00050 0.00000 0.00000 0.00000 - C 3.72029 2.37486 -0.15471 0.03718 0.05692 0.02744 -1961.98436 1492.04836 -223.92800 -0.01407 0.00000 0.00000 0.00000 - C 6.57683 2.39192 -0.18806 0.00822 0.00522 0.01127 -1181.01659 236.95465 -110.60428 -0.00952 0.00000 0.00000 0.00000 - C 4.50844 3.70713 -0.04350 -0.10255 -0.07910 -0.02605 -179.23363 -426.62804 -1074.72155 -0.00127 0.00000 0.00000 0.00000 - C 5.85190 3.57315 -0.13164 0.06017 0.08821 -0.00608 -474.60305 678.08935 -225.11717 0.01885 0.00000 0.00000 0.00000 - C 4.79530 2.47716 9.85098 0.00673 0.00756 0.02139 -1128.27224 1464.02985 -515.09423 0.02105 0.00000 0.00000 0.00000 - C 7.61144 2.51044 10.36625 -0.01012 -0.04350 -0.03468 297.13583 -733.91492 1017.00418 0.02586 0.00000 0.00000 0.00000 - C 5.45654 3.68321 10.03549 0.03154 0.03961 0.01657 67.23543 664.50474 -963.25645 -0.00655 0.00000 0.00000 0.00000 - C 6.85551 3.66444 10.31451 0.02895 0.06873 -0.01385 10.59189 -422.03405 1406.37885 -0.00618 0.00000 0.00000 0.00000 -32 -time= 111.000 (fs) Energy= -186.47933 (Hartree) Temperature= 1009.300 (Given Temp.= 988.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.53896 -0.01612 -0.09286 0.00596 -0.01507 -0.00336 -1803.00182 -684.96929 1037.65417 0.00315 0.00000 0.00000 0.00000 - C 2.29582 -0.00692 -0.00318 0.01453 -0.00191 -0.02466 -482.09869 -583.91822 1057.01586 0.01090 0.00000 0.00000 0.00000 - C 0.19536 1.19397 -0.12546 -0.02373 0.02020 0.00808 153.20551 849.24728 -1215.06946 0.00411 0.00000 0.00000 0.00000 - C 1.57202 1.21163 -0.07262 0.03542 -0.00015 0.01583 -605.30475 -791.50965 239.85638 0.01131 0.00000 0.00000 0.00000 - C 0.54461 0.05351 10.35019 -0.00413 -0.00302 -0.01457 167.48934 1088.83071 1127.42166 0.01011 0.00000 0.00000 0.00000 - C 3.44015 0.03174 9.86665 -0.10243 0.00026 0.01897 15.90364 -516.42592 -1098.29800 0.00913 0.00000 0.00000 0.00000 - C 1.29148 1.27184 10.20307 -0.02597 0.00678 -0.03019 1402.23254 521.87426 129.32613 -0.02201 0.00000 0.00000 0.00000 - C 2.70351 1.27048 9.88258 -0.00746 -0.00573 0.02771 14.67337 -18.07889 -1178.78638 0.00197 0.00000 0.00000 0.00000 - C -0.49311 2.45870 -0.10417 -0.04856 -0.05925 -0.00443 528.91098 -273.63386 -5.55627 -0.00044 0.00000 0.00000 0.00000 - C 2.32990 2.41547 0.03150 -0.03046 0.02920 -0.03650 213.59474 -898.32760 -623.45105 -0.00704 0.00000 0.00000 0.00000 - C 0.15690 3.64096 0.02146 0.05014 0.05730 -0.02500 -1400.11401 536.92546 843.31090 -0.00304 0.00000 0.00000 0.00000 - C 1.63450 3.70641 -0.06888 -0.04202 -0.05838 0.03621 265.20126 -1481.55177 204.91784 -0.01095 0.00000 0.00000 0.00000 - C 0.48969 2.49313 10.10799 0.03289 -0.00602 0.05356 944.78512 431.92852 696.57410 -0.01603 0.00000 0.00000 0.00000 - C 3.41686 2.49381 9.91816 -0.08548 0.01747 -0.01631 408.44916 -370.61210 -725.86982 0.01131 0.00000 0.00000 0.00000 - C 1.20583 3.72358 10.21453 0.00283 0.00257 -0.01971 2193.81128 -87.53402 1112.74837 0.02365 0.00000 0.00000 0.00000 - C 2.58091 3.74002 9.98490 0.09564 -0.01434 -0.00407 1156.18455 -1545.18494 -953.06306 -0.02963 0.00000 0.00000 0.00000 - C 3.70674 -0.05182 -0.13332 0.04429 0.02825 0.01265 378.32927 193.39138 158.83976 -0.00982 0.00000 0.00000 0.00000 - C 6.58643 -0.01974 -0.20352 -0.03143 -0.03113 0.01759 487.84255 -306.65618 -1950.81915 -0.02457 0.00000 0.00000 0.00000 - C 4.46350 1.18113 -0.22073 -0.07474 0.00243 0.01130 -1041.94215 -450.83266 215.62897 0.01314 0.00000 0.00000 0.00000 - C 5.82394 1.20016 -0.19051 0.06491 -0.02769 -0.01145 -143.42041 1305.09168 130.01422 0.01743 0.00000 0.00000 0.00000 - C 4.78773 0.04973 10.03730 0.04640 -0.02401 -0.02582 872.87098 -452.35156 460.19800 0.00581 0.00000 0.00000 0.00000 - C 7.64458 0.02505 10.32559 -0.04330 -0.00054 0.00469 -775.46341 -207.81645 369.72797 -0.02597 0.00000 0.00000 0.00000 - C 5.52816 1.27255 9.99823 -0.03058 -0.00725 0.00676 1514.83036 327.19443 505.66555 -0.00741 0.00000 0.00000 0.00000 - C 6.89754 1.27323 10.23040 0.03570 -0.02312 0.00808 -434.59319 65.63355 125.35985 0.01019 0.00000 0.00000 0.00000 - C 3.70335 2.39116 -0.15572 0.05917 0.03557 0.02427 -1693.59237 1629.49263 -100.31675 -0.01180 0.00000 0.00000 0.00000 - C 6.56607 2.39436 -0.18865 0.01948 0.01058 0.01204 -1076.24970 243.46577 -58.69350 -0.00828 0.00000 0.00000 0.00000 - C 4.50264 3.69995 -0.05464 -0.10099 -0.06885 -0.02323 -579.42653 -717.76988 -1113.79598 -0.00101 0.00000 0.00000 0.00000 - C 5.84985 3.58305 -0.13399 0.05811 0.07895 -0.00872 -204.53280 990.45417 -235.77495 0.01692 0.00000 0.00000 0.00000 - C 4.78497 2.49121 9.84700 0.02956 -0.00807 0.02194 -1032.68440 1405.28779 -398.01700 0.01747 0.00000 0.00000 0.00000 - C 7.61382 2.50181 10.37442 -0.00603 -0.03181 -0.03505 238.52741 -863.66508 816.13155 0.02058 0.00000 0.00000 0.00000 - C 5.45843 3.69104 10.02711 0.03219 0.03267 0.02056 189.57671 782.87654 -838.22438 -0.00120 0.00000 0.00000 0.00000 - C 6.85677 3.66323 10.32716 0.03012 0.06422 -0.01697 126.00543 -120.85610 1265.34447 -0.00795 0.00000 0.00000 0.00000 -32 -time= 112.000 (fs) Energy= -186.48578 (Hartree) Temperature= 932.419 (Given Temp.= 987.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.55565 -0.02316 -0.08325 0.02664 -0.00057 -0.00778 -1669.22973 -703.65855 960.94443 0.00510 0.00000 0.00000 0.00000 - C 2.29187 -0.01248 0.00575 0.01764 -0.00749 -0.02644 -394.49209 -556.01670 893.72934 0.00710 0.00000 0.00000 0.00000 - C 0.19585 1.20275 -0.13655 -0.03104 0.00333 0.01232 48.75958 878.46538 -1108.66893 0.00052 0.00000 0.00000 0.00000 - C 1.56775 1.20420 -0.06974 0.03913 0.00038 0.01450 -426.44255 -743.88230 288.68419 0.01152 0.00000 0.00000 0.00000 - C 0.54602 0.06361 10.36019 0.00102 -0.01428 -0.01688 140.72598 1010.34524 1000.29840 0.00156 0.00000 0.00000 0.00000 - C 3.43619 0.02690 9.85710 -0.08483 0.00103 0.02060 -395.65118 -483.91827 -955.34633 0.00164 0.00000 0.00000 0.00000 - C 1.30361 1.27701 10.20308 -0.03570 0.00380 -0.02864 1212.67522 517.24271 0.39065 -0.01565 0.00000 0.00000 0.00000 - C 2.70335 1.27008 9.87263 -0.00287 -0.01180 0.02824 -16.14236 -39.97501 -995.91631 0.00109 0.00000 0.00000 0.00000 - C -0.49009 2.45376 -0.10440 -0.05580 -0.04733 -0.00516 302.02657 -494.48149 -22.99359 0.00167 0.00000 0.00000 0.00000 - C 2.33069 2.40820 0.02419 -0.04327 0.03132 -0.03260 78.47534 -726.56397 -731.79494 0.00022 0.00000 0.00000 0.00000 - C 0.14576 3.64830 0.02837 0.05633 0.04250 -0.02505 -1113.82142 733.88591 691.67924 -0.00425 0.00000 0.00000 0.00000 - C 1.63530 3.69016 -0.06550 -0.04701 -0.04174 0.03621 80.59307 -1625.31051 337.56786 -0.01381 0.00000 0.00000 0.00000 - C 0.49988 2.49695 10.11667 0.02904 -0.00620 0.05357 1019.05496 381.47692 868.80949 -0.01549 0.00000 0.00000 0.00000 - C 3.41726 2.49103 9.91069 -0.08401 0.01609 -0.01676 40.88616 -278.01263 -747.02961 0.01738 0.00000 0.00000 0.00000 - C 1.22655 3.72286 10.22419 -0.01336 0.00934 -0.01955 2071.48421 -71.89788 965.92270 0.02130 0.00000 0.00000 0.00000 - C 2.59560 3.72493 9.97579 0.08755 -0.00187 -0.00226 1469.10127 -1508.54143 -911.33565 -0.02339 0.00000 0.00000 0.00000 - C 3.71207 -0.04887 -0.13132 0.03031 0.02228 0.01292 532.81884 294.84871 199.84807 -0.00577 0.00000 0.00000 0.00000 - C 6.58975 -0.02386 -0.22113 -0.04706 -0.02087 0.02256 332.13404 -412.78642 -1761.47986 -0.02030 0.00000 0.00000 0.00000 - C 4.45072 1.17700 -0.21826 -0.05773 0.01627 0.01110 -1278.05580 -413.62155 247.77509 0.00772 0.00000 0.00000 0.00000 - C 5.82520 1.21131 -0.18975 0.04877 -0.04001 -0.01414 125.50490 1114.56803 76.17448 0.01322 0.00000 0.00000 0.00000 - C 4.79778 0.04452 10.04059 0.03219 -0.01043 -0.02967 1005.67354 -521.05158 328.62601 0.00472 0.00000 0.00000 0.00000 - C 7.63556 0.02308 10.32925 -0.02948 -0.00052 0.00664 -901.80146 -197.33704 365.95767 -0.02568 0.00000 0.00000 0.00000 - C 5.54116 1.27533 10.00325 -0.05321 -0.00321 0.00308 1299.95101 278.18592 501.91481 -0.00927 0.00000 0.00000 0.00000 - C 6.89489 1.27292 10.23190 0.04467 -0.02362 0.00974 -264.99241 -31.06810 150.07955 0.01950 0.00000 0.00000 0.00000 - C 3.68982 2.40789 -0.15568 0.07532 0.01551 0.02097 -1353.21499 1672.77765 3.06059 -0.00871 0.00000 0.00000 0.00000 - C 6.55674 2.39707 -0.18872 0.02904 0.01604 0.01244 -932.59525 271.02619 -6.89121 -0.00578 0.00000 0.00000 0.00000 - C 4.49315 3.69045 -0.06603 -0.09076 -0.05611 -0.02046 -948.96740 -950.04360 -1139.06295 -0.00182 0.00000 0.00000 0.00000 - C 5.85026 3.59552 -0.13656 0.04950 0.06650 -0.01079 40.87749 1246.57046 -256.37957 0.01339 0.00000 0.00000 0.00000 - C 4.77646 2.50408 9.84415 0.04727 -0.02033 0.02232 -851.27759 1287.28395 -285.85726 0.01279 0.00000 0.00000 0.00000 - C 7.61582 2.49242 10.38067 -0.00145 -0.01854 -0.03473 199.80683 -938.54279 625.88618 0.01445 0.00000 0.00000 0.00000 - C 5.46151 3.69970 10.02006 0.03229 0.02363 0.02368 307.06793 866.11915 -704.76164 0.00471 0.00000 0.00000 0.00000 - C 6.85916 3.66467 10.33837 0.03089 0.05689 -0.01982 239.06730 143.91363 1120.16911 -0.00966 0.00000 0.00000 0.00000 -32 -time= 113.000 (fs) Energy= -186.49092 (Hartree) Temperature= 859.518 (Given Temp.= 986.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.57026 -0.02980 -0.07453 0.04435 0.01205 -0.01176 -1461.61256 -663.44501 871.70171 0.00687 0.00000 0.00000 0.00000 - C 2.28887 -0.01801 0.01309 0.01978 -0.01271 -0.02762 -299.93949 -552.48460 733.74535 0.00304 0.00000 0.00000 0.00000 - C 0.19506 1.21114 -0.14647 -0.03478 -0.01227 0.01634 -78.64607 838.78529 -992.34509 -0.00224 0.00000 0.00000 0.00000 - C 1.56531 1.19722 -0.06644 0.04017 0.00085 0.01278 -243.80912 -697.43834 329.35797 0.01114 0.00000 0.00000 0.00000 - C 0.54738 0.07253 10.36891 0.00520 -0.02352 -0.01897 136.31984 892.07661 872.18260 -0.00639 0.00000 0.00000 0.00000 - C 3.42907 0.02239 9.84895 -0.06325 0.00146 0.02205 -711.90041 -450.57438 -815.09764 -0.00548 0.00000 0.00000 0.00000 - C 1.31357 1.28203 10.20193 -0.04375 0.00030 -0.02652 996.29426 501.24321 -114.48728 -0.00924 0.00000 0.00000 0.00000 - C 2.70308 1.26923 9.86440 -0.00046 -0.01684 0.02844 -26.69807 -84.85631 -822.57821 0.00055 0.00000 0.00000 0.00000 - C -0.48949 2.44721 -0.10483 -0.05916 -0.03110 -0.00518 60.06271 -654.41963 -42.31277 0.00342 0.00000 0.00000 0.00000 - C 2.32969 2.40263 0.01600 -0.05178 0.03121 -0.02851 -99.74998 -557.09698 -818.33521 0.00652 0.00000 0.00000 0.00000 - C 0.13755 3.65690 0.03387 0.05847 0.02407 -0.02502 -820.69494 860.00451 549.46284 -0.00588 0.00000 0.00000 0.00000 - C 1.63418 3.67321 -0.06088 -0.04967 -0.02329 0.03531 -112.77724 -1694.52150 462.34819 -0.01539 0.00000 0.00000 0.00000 - C 0.51062 2.50028 10.12698 0.02423 -0.00594 0.05263 1073.94445 333.58526 1031.15328 -0.01405 0.00000 0.00000 0.00000 - C 3.41428 2.48906 9.90299 -0.07483 0.01315 -0.01716 -298.45694 -196.72094 -769.14417 0.02247 0.00000 0.00000 0.00000 - C 1.24548 3.72256 10.23248 -0.02524 0.01438 -0.01947 1892.84540 -30.08661 829.20292 0.01788 0.00000 0.00000 0.00000 - C 2.61291 3.71069 9.96713 0.07302 0.01105 0.00004 1731.43722 -1424.95562 -865.39243 -0.01681 0.00000 0.00000 0.00000 - C 3.71829 -0.04521 -0.12892 0.01432 0.01426 0.01302 622.16049 366.38222 239.56100 -0.00112 0.00000 0.00000 0.00000 - C 6.59098 -0.02858 -0.23678 -0.05854 -0.01041 0.02644 123.38273 -471.55514 -1564.69270 -0.01524 0.00000 0.00000 0.00000 - C 4.43640 1.17376 -0.21548 -0.03618 0.02892 0.01069 -1432.37070 -323.42364 277.30410 0.00244 0.00000 0.00000 0.00000 - C 5.82833 1.22018 -0.18960 0.03023 -0.04947 -0.01635 313.49670 886.84155 14.87103 0.00852 0.00000 0.00000 0.00000 - C 4.80852 0.03920 10.04249 0.01528 0.00341 -0.03311 1074.01480 -531.40156 189.79400 0.00350 0.00000 0.00000 0.00000 - C 7.62591 0.02120 10.33296 -0.01481 -0.00023 0.00843 -965.55311 -187.49250 370.47891 -0.02441 0.00000 0.00000 0.00000 - C 5.55124 1.27782 10.00809 -0.07031 -0.00029 0.00013 1008.10699 248.50157 483.95100 -0.01058 0.00000 0.00000 0.00000 - C 6.89419 1.27168 10.23370 0.04988 -0.02316 0.01071 -69.86139 -123.89532 180.04776 0.02774 0.00000 0.00000 0.00000 - C 3.68012 2.42423 -0.15482 0.08377 -0.00350 0.01783 -969.48815 1633.95757 86.92365 -0.00523 0.00000 0.00000 0.00000 - C 6.54914 2.40026 -0.18828 0.03653 0.02091 0.01250 -759.83925 318.97518 43.38825 -0.00263 0.00000 0.00000 0.00000 - C 4.48060 3.67927 -0.07756 -0.07332 -0.04065 -0.01766 -1255.59854 -1117.66539 -1152.33053 -0.00326 0.00000 0.00000 0.00000 - C 5.85263 3.60990 -0.13940 0.03578 0.05116 -0.01235 236.87914 1437.92955 -284.19463 0.00904 0.00000 0.00000 0.00000 - C 4.77036 2.51536 9.84235 0.05868 -0.02955 0.02259 -610.35092 1128.04731 -179.12857 0.00712 0.00000 0.00000 0.00000 - C 7.61764 2.48286 10.38516 0.00346 -0.00474 -0.03375 181.91391 -956.22242 448.80072 0.00807 0.00000 0.00000 0.00000 - C 5.46569 3.70879 10.01439 0.03208 0.01313 0.02600 418.01082 908.58919 -567.26751 0.01081 0.00000 0.00000 0.00000 - C 6.86265 3.66830 10.34810 0.03092 0.04733 -0.02230 348.47743 363.33687 973.03146 -0.01117 0.00000 0.00000 0.00000 -32 -time= 114.000 (fs) Energy= -186.49420 (Hartree) Temperature= 787.109 (Given Temp.= 985.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.58224 -0.03555 -0.06680 0.05750 0.02239 -0.01536 -1197.17695 -575.82276 772.88984 0.00795 0.00000 0.00000 0.00000 - C 2.28684 -0.02371 0.01888 0.02096 -0.01683 -0.02813 -202.83896 -570.76157 579.48840 -0.00088 0.00000 0.00000 0.00000 - C 0.19293 1.21854 -0.15515 -0.03488 -0.02614 0.02010 -213.52876 739.93255 -868.06820 -0.00417 0.00000 0.00000 0.00000 - C 1.56463 1.19069 -0.06283 0.03838 0.00135 0.01074 -68.23016 -652.75255 361.13042 0.01016 0.00000 0.00000 0.00000 - C 0.54888 0.07998 10.37636 0.00838 -0.03070 -0.02077 149.10960 744.91978 744.40752 -0.01362 0.00000 0.00000 0.00000 - C 3.41984 0.01821 9.84217 -0.04012 0.00177 0.02307 -923.53774 -418.04946 -678.40471 -0.01174 0.00000 0.00000 0.00000 - C 1.32119 1.28675 10.19979 -0.04975 -0.00353 -0.02391 761.77417 472.79322 -214.12480 -0.00308 0.00000 0.00000 0.00000 - C 2.70281 1.26776 9.85780 -0.00012 -0.02054 0.02834 -26.95842 -147.39212 -659.81163 0.00017 0.00000 0.00000 0.00000 - C -0.49130 2.43981 -0.10543 -0.05945 -0.01288 -0.00474 -180.86522 -740.45890 -60.62769 0.00492 0.00000 0.00000 0.00000 - C 2.32667 2.39864 0.00716 -0.05472 0.02914 -0.02452 -301.59390 -398.92488 -884.32813 0.01126 0.00000 0.00000 0.00000 - C 0.13218 3.66595 0.03803 0.05746 0.00443 -0.02484 -537.54203 905.70261 416.54580 -0.00751 0.00000 0.00000 0.00000 - C 1.63112 3.65633 -0.05511 -0.05045 -0.00440 0.03358 -305.41565 -1687.67175 576.61468 -0.01555 0.00000 0.00000 0.00000 - C 0.52170 2.50318 10.13880 0.01873 -0.00531 0.05075 1107.57340 290.01721 1181.28139 -0.01183 0.00000 0.00000 0.00000 - C 3.40847 2.48774 9.89507 -0.05848 0.00847 -0.01751 -581.02175 -132.31734 -792.50416 0.02648 0.00000 0.00000 0.00000 - C 1.26227 3.72286 10.23950 -0.03290 0.01773 -0.01955 1679.54072 29.38298 701.97829 0.01356 0.00000 0.00000 0.00000 - C 2.63213 3.69772 9.95899 0.05292 0.02429 0.00289 1921.91780 -1296.28647 -814.03707 -0.01004 0.00000 0.00000 0.00000 - C 3.72471 -0.04119 -0.12615 -0.00232 0.00479 0.01294 642.76598 401.93180 277.60006 0.00346 0.00000 0.00000 0.00000 - C 6.58980 -0.03343 -0.25044 -0.06442 0.00028 0.02945 -118.79758 -485.40514 -1366.04190 -0.00986 0.00000 0.00000 0.00000 - C 4.42147 1.17188 -0.21245 -0.01302 0.03992 0.01004 -1492.76204 -188.23412 303.73916 -0.00221 0.00000 0.00000 0.00000 - C 5.83249 1.22654 -0.19011 0.01195 -0.05536 -0.01799 416.22173 635.85985 -51.63319 0.00368 0.00000 0.00000 0.00000 - C 4.81924 0.03434 10.04294 -0.00214 0.01677 -0.03590 1071.75551 -486.25561 45.68569 0.00262 0.00000 0.00000 0.00000 - C 7.61623 0.01943 10.33678 0.00013 0.00047 0.00991 -967.84572 -177.31760 382.34655 -0.02212 0.00000 0.00000 0.00000 - C 5.55790 1.28014 10.01265 -0.08056 0.00179 -0.00197 666.33646 232.64016 455.82001 -0.01167 0.00000 0.00000 0.00000 - C 6.89554 1.26958 10.23583 0.05034 -0.02171 0.01092 134.40949 -209.50297 212.34696 0.03429 0.00000 0.00000 0.00000 - C 3.67436 2.43946 -0.15328 0.08341 -0.02182 0.01504 -576.03478 1523.22251 153.29482 -0.00166 0.00000 0.00000 0.00000 - C 6.54346 2.40410 -0.18737 0.04155 0.02437 0.01225 -568.30133 383.98128 90.96518 0.00043 0.00000 0.00000 0.00000 - C 4.46584 3.66713 -0.08911 -0.05090 -0.02239 -0.01485 -1475.48776 -1214.63178 -1155.03618 -0.00474 0.00000 0.00000 0.00000 - C 5.85629 3.62548 -0.14257 0.01898 0.03321 -0.01343 366.42229 1558.09211 -316.94474 0.00474 0.00000 0.00000 0.00000 - C 4.76697 2.52479 9.84157 0.06357 -0.03629 0.02267 -338.82314 942.74301 -77.92384 0.00080 0.00000 0.00000 0.00000 - C 7.61949 2.47367 10.38803 0.00846 0.00862 -0.03212 185.02428 -918.66659 286.79503 0.00193 0.00000 0.00000 0.00000 - C 5.47091 3.71786 10.01009 0.03165 0.00184 0.02754 521.98981 907.48856 -429.39701 0.01659 0.00000 0.00000 0.00000 - C 6.86717 3.67362 10.35636 0.02995 0.03631 -0.02442 451.92063 531.74396 825.95344 -0.01235 0.00000 0.00000 0.00000 -32 -time= 115.000 (fs) Energy= -186.49538 (Hartree) Temperature= 713.209 (Given Temp.= 984.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59121 -0.04008 -0.06013 0.06516 0.03033 -0.01868 -897.60368 -452.87299 666.84063 0.00794 0.00000 0.00000 0.00000 - C 2.28577 -0.02977 0.02322 0.02110 -0.01938 -0.02796 -107.06107 -605.62388 433.27309 -0.00437 0.00000 0.00000 0.00000 - C 0.18951 1.22447 -0.16253 -0.03196 -0.03794 0.02350 -341.37859 592.51607 -737.58854 -0.00541 0.00000 0.00000 0.00000 - C 1.56553 1.18460 -0.05900 0.03397 0.00181 0.00835 89.78996 -609.91912 383.51381 0.00863 0.00000 0.00000 0.00000 - C 0.55062 0.08577 10.38254 0.01055 -0.03594 -0.02232 174.18422 578.89473 618.26753 -0.02006 0.00000 0.00000 0.00000 - C 3.40952 0.01434 9.83670 -0.01724 0.00219 0.02351 -1031.71742 -386.95415 -546.88297 -0.01675 0.00000 0.00000 0.00000 - C 1.32637 1.29107 10.19681 -0.05342 -0.00762 -0.02101 518.30579 431.50782 -297.91362 0.00254 0.00000 0.00000 0.00000 - C 2.70255 1.26554 9.85272 -0.00157 -0.02269 0.02802 -25.88993 -221.42804 -508.20836 -0.00016 0.00000 0.00000 0.00000 - C -0.49540 2.43231 -0.10620 -0.05727 0.00503 -0.00401 -409.27576 -749.73962 -76.22047 0.00630 0.00000 0.00000 0.00000 - C 2.32163 2.39605 -0.00216 -0.05190 0.02555 -0.02070 -504.05235 -259.00750 -932.13421 0.01413 0.00000 0.00000 0.00000 - C 0.12942 3.67467 0.04096 0.05394 -0.01416 -0.02448 -275.96239 871.54429 292.86713 -0.00878 0.00000 0.00000 0.00000 - C 1.62622 3.64025 -0.04833 -0.04958 0.01361 0.03110 -490.51574 -1608.58465 678.37254 -0.01435 0.00000 0.00000 0.00000 - C 0.53289 2.50571 10.15197 0.01283 -0.00431 0.04795 1119.26638 252.06575 1317.35072 -0.00905 0.00000 0.00000 0.00000 - C 3.40064 2.48683 9.88690 -0.03679 0.00202 -0.01767 -782.57297 -90.70674 -817.38943 0.02925 0.00000 0.00000 0.00000 - C 1.27678 3.72385 10.24534 -0.03691 0.01957 -0.01977 1451.09822 98.90444 583.18352 0.00868 0.00000 0.00000 0.00000 - C 2.65237 3.68648 9.95143 0.02890 0.03743 0.00610 2024.21208 -1124.41139 -755.77730 -0.00321 0.00000 0.00000 0.00000 - C 3.73068 -0.03721 -0.12301 -0.01816 -0.00517 0.01258 596.59676 398.10028 313.60511 0.00735 0.00000 0.00000 0.00000 - C 6.58609 -0.03800 -0.26214 -0.06385 0.01121 0.03186 -370.68858 -456.45004 -1169.45489 -0.00449 0.00000 0.00000 0.00000 - C 4.40687 1.17171 -0.20918 0.00927 0.04836 0.00923 -1459.48278 -17.12607 326.61950 -0.00609 0.00000 0.00000 0.00000 - C 5.83690 1.23031 -0.19132 -0.00417 -0.05702 -0.01900 440.33863 377.06433 -120.95487 -0.00104 0.00000 0.00000 0.00000 - C 4.82926 0.03043 10.04193 -0.01838 0.02867 -0.03781 1001.67699 -391.04644 -101.12186 0.00222 0.00000 0.00000 0.00000 - C 7.60711 0.01778 10.34078 0.01480 0.00163 0.01109 -911.82420 -165.28416 400.17941 -0.01883 0.00000 0.00000 0.00000 - C 5.56095 1.28241 10.01686 -0.08343 0.00321 -0.00310 304.58625 226.48247 421.74237 -0.01263 0.00000 0.00000 0.00000 - C 6.89882 1.26674 10.23827 0.04580 -0.01911 0.01027 328.84925 -284.67370 243.99853 0.03873 0.00000 0.00000 0.00000 - C 3.67228 2.45294 -0.15123 0.07440 -0.03967 0.01262 -208.02885 1348.23242 204.86606 0.00193 0.00000 0.00000 0.00000 - C 6.53977 2.40869 -0.18602 0.04371 0.02574 0.01168 -368.87404 459.83475 134.93392 0.00279 0.00000 0.00000 0.00000 - C 4.44989 3.65478 -0.10059 -0.02579 -0.00158 -0.01200 -1595.30701 -1234.89037 -1148.47668 -0.00573 0.00000 0.00000 0.00000 - C 5.86051 3.64150 -0.14610 0.00114 0.01329 -0.01405 421.61028 1602.11221 -352.71392 0.00118 0.00000 0.00000 0.00000 - C 4.76633 2.53222 9.84175 0.06286 -0.04098 0.02253 -64.11950 742.93646 17.57153 -0.00557 0.00000 0.00000 0.00000 - C 7.62157 2.46536 10.38944 0.01329 0.02070 -0.02992 208.39057 -831.37095 141.33148 -0.00362 0.00000 0.00000 0.00000 - C 5.47710 3.72649 10.00715 0.03088 -0.00923 0.02844 619.17135 862.82370 -294.19390 0.02153 0.00000 0.00000 0.00000 - C 6.87263 3.68009 10.36316 0.02788 0.02444 -0.02615 546.27812 647.07008 680.51415 -0.01308 0.00000 0.00000 0.00000 -32 -time= 116.000 (fs) Energy= -186.49475 (Hartree) Temperature= 638.374 (Given Temp.= 983.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59708 -0.04314 -0.05458 0.06733 0.03582 -0.02189 -586.37015 -306.06529 555.12823 0.00671 0.00000 0.00000 0.00000 - C 2.28561 -0.03627 0.02619 0.02029 -0.02025 -0.02712 -16.35693 -650.34778 297.04671 -0.00721 0.00000 0.00000 0.00000 - C 0.18500 1.22854 -0.16855 -0.02691 -0.04716 0.02658 -451.16619 407.46031 -602.66455 -0.00621 0.00000 0.00000 0.00000 - C 1.56774 1.17890 -0.05503 0.02741 0.00233 0.00573 221.46013 -569.16531 396.04709 0.00672 0.00000 0.00000 0.00000 - C 0.55269 0.08980 10.38749 0.01174 -0.03932 -0.02358 207.04582 402.61705 494.57386 -0.02557 0.00000 0.00000 0.00000 - C 3.39908 0.01078 9.83247 0.00406 0.00301 0.02334 -1044.44811 -356.93011 -422.38820 -0.02026 0.00000 0.00000 0.00000 - C 1.32913 1.29484 10.19315 -0.05463 -0.01178 -0.01795 275.05920 377.21083 -366.08926 0.00741 0.00000 0.00000 0.00000 - C 2.70224 1.26254 9.84904 -0.00443 -0.02315 0.02754 -30.80561 -300.53129 -367.67797 -0.00057 0.00000 0.00000 0.00000 - C -0.50157 2.42543 -0.10708 -0.05288 0.02077 -0.00314 -617.13158 -688.37458 -88.18348 0.00762 0.00000 0.00000 0.00000 - C 2.31478 2.39463 -0.01180 -0.04420 0.02084 -0.01701 -685.12733 -142.04010 -964.25097 0.01519 0.00000 0.00000 0.00000 - C 0.12898 3.68234 0.04275 0.04824 -0.03001 -0.02391 -43.91980 766.80075 178.32361 -0.00944 0.00000 0.00000 0.00000 - C 1.61959 3.62559 -0.04067 -0.04702 0.02974 0.02800 -662.96803 -1465.63725 766.18934 -0.01196 0.00000 0.00000 0.00000 - C 0.54399 2.50791 10.16635 0.00674 -0.00305 0.04434 1109.45710 220.92972 1437.87354 -0.00593 0.00000 0.00000 0.00000 - C 3.39177 2.48606 9.87846 -0.01237 -0.00586 -0.01756 -887.60238 -77.62225 -843.64524 0.03078 0.00000 0.00000 0.00000 - C 1.28901 3.72557 10.25005 -0.03811 0.02014 -0.01999 1223.06580 172.16091 471.66529 0.00359 0.00000 0.00000 0.00000 - C 2.67267 3.67736 9.94454 0.00310 0.04973 0.00944 2029.38915 -912.22659 -689.81583 0.00354 0.00000 0.00000 0.00000 - C 3.73559 -0.03365 -0.11954 -0.03203 -0.01434 0.01183 490.85237 355.47426 346.95474 0.01004 0.00000 0.00000 0.00000 - C 6.58002 -0.04186 -0.27191 -0.05697 0.02207 0.03385 -607.10081 -386.34964 -977.22920 0.00067 0.00000 0.00000 0.00000 - C 4.39345 1.17349 -0.20572 0.02894 0.05326 0.00830 -1342.17122 178.29139 345.79131 -0.00924 0.00000 0.00000 0.00000 - C 5.84089 1.23158 -0.19323 -0.01715 -0.05424 -0.01932 399.40737 127.09057 -190.74438 -0.00544 0.00000 0.00000 0.00000 - C 4.83798 0.02789 10.03945 -0.03226 0.03800 -0.03878 872.80737 -254.32728 -247.64345 0.00221 0.00000 0.00000 0.00000 - C 7.59909 0.01628 10.34501 0.02873 0.00326 0.01194 -802.31125 -149.67367 422.78751 -0.01475 0.00000 0.00000 0.00000 - C 5.56047 1.28468 10.02073 -0.07936 0.00404 -0.00335 -47.61332 226.98539 386.12200 -0.01333 0.00000 0.00000 0.00000 - C 6.90377 1.26328 10.24099 0.03687 -0.01534 0.00899 494.96082 -345.90351 271.88338 0.04084 0.00000 0.00000 0.00000 - C 3.67331 2.46409 -0.14879 0.05818 -0.05676 0.01052 102.56344 1114.77409 244.34184 0.00552 0.00000 0.00000 0.00000 - C 6.53804 2.41408 -0.18428 0.04277 0.02462 0.01077 -172.88386 538.11926 174.48787 0.00409 0.00000 0.00000 0.00000 - C 4.43378 3.64304 -0.11193 -0.00007 0.02092 -0.00912 -1611.52768 -1173.50785 -1133.74535 -0.00583 0.00000 0.00000 0.00000 - C 5.86454 3.65718 -0.14999 -0.01599 -0.00761 -0.01423 403.05891 1567.67231 -389.87338 -0.00123 0.00000 0.00000 0.00000 - C 4.76825 2.53760 9.84282 0.05791 -0.04381 0.02201 192.17916 537.39382 107.18461 -0.01148 0.00000 0.00000 0.00000 - C 7.62408 2.45833 10.38958 0.01762 0.03077 -0.02728 250.38897 -702.52596 13.26122 -0.00837 0.00000 0.00000 0.00000 - C 5.48419 3.73427 10.00551 0.02957 -0.01896 0.02869 709.39522 778.39974 -163.70720 0.02509 0.00000 0.00000 0.00000 - C 6.87891 3.68719 10.36854 0.02471 0.01229 -0.02748 628.41343 709.84806 537.99632 -0.01319 0.00000 0.00000 0.00000 -32 -time= 117.000 (fs) Energy= -186.49315 (Hartree) Temperature= 566.214 (Given Temp.= 982.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59992 -0.04460 -0.05020 0.06472 0.03873 -0.02487 -284.87157 -145.96317 438.26040 0.00442 0.00000 0.00000 0.00000 - C 2.28627 -0.04326 0.02791 0.01850 -0.01935 -0.02564 66.24528 -698.26813 172.44682 -0.00930 0.00000 0.00000 0.00000 - C 0.17964 1.23051 -0.17320 -0.02078 -0.05326 0.02925 -536.22158 196.43882 -464.46843 -0.00680 0.00000 0.00000 0.00000 - C 1.57095 1.17360 -0.05105 0.01942 0.00277 0.00299 320.41480 -530.37255 398.64711 0.00466 0.00000 0.00000 0.00000 - C 0.55512 0.09203 10.39123 0.01199 -0.04101 -0.02452 243.64576 223.42601 374.02610 -0.03003 0.00000 0.00000 0.00000 - C 3.38933 0.00751 9.82941 0.02294 0.00433 0.02257 -974.09233 -326.36810 -306.56525 -0.02213 0.00000 0.00000 0.00000 - C 1.32953 1.29794 10.18896 -0.05342 -0.01590 -0.01483 40.82801 310.26262 -419.49887 0.01136 0.00000 0.00000 0.00000 - C 2.70177 1.25876 9.84667 -0.00808 -0.02189 0.02684 -47.01419 -378.21759 -237.77328 -0.00106 0.00000 0.00000 0.00000 - C -0.50955 2.41973 -0.10804 -0.04617 0.03307 -0.00227 -798.19316 -569.11735 -96.28503 0.00886 0.00000 0.00000 0.00000 - C 2.30650 2.39413 -0.02163 -0.03321 0.01542 -0.01336 -827.73212 -50.75938 -982.94880 0.01480 0.00000 0.00000 0.00000 - C 0.13051 3.68840 0.04347 0.04052 -0.04203 -0.02308 152.65579 606.31655 72.77897 -0.00943 0.00000 0.00000 0.00000 - C 1.61141 3.61289 -0.03227 -0.04264 0.04315 0.02441 -818.07343 -1270.09618 839.34250 -0.00871 0.00000 0.00000 0.00000 - C 0.55478 2.50989 10.18177 0.00074 -0.00159 0.03998 1079.28929 197.22151 1542.10187 -0.00276 0.00000 0.00000 0.00000 - C 3.38285 2.48509 9.86975 0.01190 -0.01414 -0.01703 -891.54014 -97.22323 -870.79623 0.03107 0.00000 0.00000 0.00000 - C 1.29908 3.72801 10.25372 -0.03729 0.01958 -0.02009 1006.38227 244.37089 366.74718 -0.00137 0.00000 0.00000 0.00000 - C 2.69204 3.67071 9.93837 -0.02207 0.05993 0.01264 1936.99221 -664.79011 -616.15543 0.01000 0.00000 0.00000 0.00000 - C 3.73895 -0.03086 -0.11577 -0.04285 -0.02147 0.01062 336.47915 279.36066 376.63351 0.01130 0.00000 0.00000 0.00000 - C 6.57197 -0.04464 -0.27981 -0.04488 0.03228 0.03548 -805.15929 -277.49119 -790.38349 0.00545 0.00000 0.00000 0.00000 - C 4.38189 1.17733 -0.20211 0.04484 0.05370 0.00733 -1156.21715 383.57520 361.31135 -0.01170 0.00000 0.00000 0.00000 - C 5.84399 1.23060 -0.19582 -0.02671 -0.04727 -0.01902 309.69451 -97.93270 -258.70942 -0.00939 0.00000 0.00000 0.00000 - C 4.84496 0.02700 10.03554 -0.04298 0.04378 -0.03884 697.78319 -88.11269 -391.03931 0.00232 0.00000 0.00000 0.00000 - C 7.59264 0.01499 10.34950 0.04144 0.00524 0.01240 -645.10102 -128.80912 448.98672 -0.01015 0.00000 0.00000 0.00000 - C 5.55682 1.28699 10.02425 -0.06953 0.00430 -0.00293 -364.75253 231.54353 352.65435 -0.01352 0.00000 0.00000 0.00000 - C 6.90995 1.25938 10.24393 0.02498 -0.01036 0.00724 617.88236 -389.78733 294.01574 0.04067 0.00000 0.00000 0.00000 - C 3.67663 2.47237 -0.14605 0.03747 -0.07201 0.00870 331.60862 828.54166 274.06234 0.00895 0.00000 0.00000 0.00000 - C 6.53813 2.42017 -0.18219 0.03876 0.02103 0.00952 8.35655 609.48034 208.82223 0.00432 0.00000 0.00000 0.00000 - C 4.41849 3.63276 -0.12305 0.02416 0.04326 -0.00632 -1528.47544 -1028.57565 -1111.87736 -0.00504 0.00000 0.00000 0.00000 - C 5.86772 3.67174 -0.15426 -0.03109 -0.02804 -0.01399 317.86245 1455.97699 -427.04954 -0.00238 0.00000 0.00000 0.00000 - C 4.77241 2.54093 9.84473 0.05018 -0.04478 0.02114 415.51227 333.18687 190.27844 -0.01643 0.00000 0.00000 0.00000 - C 7.62716 2.45291 10.38860 0.02112 0.03841 -0.02431 308.44940 -542.28152 -97.33092 -0.01226 0.00000 0.00000 0.00000 - C 5.49211 3.74089 10.00512 0.02729 -0.02638 0.02842 791.86767 661.81999 -39.69932 0.02686 0.00000 0.00000 0.00000 - C 6.88587 3.69442 10.37254 0.02071 0.00044 -0.02839 695.49438 722.64434 399.46503 -0.01257 0.00000 0.00000 0.00000 -32 -time= 118.000 (fs) Energy= -186.49198 (Hartree) Temperature= 503.429 (Given Temp.= 981.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.60002 -0.04443 -0.04703 0.05843 0.03907 -0.02753 -10.04981 17.34131 316.89016 0.00150 0.00000 0.00000 0.00000 - C 2.28765 -0.05068 0.02852 0.01567 -0.01689 -0.02359 137.74384 -742.91876 60.72811 -0.01064 0.00000 0.00000 0.00000 - C 0.17370 1.23023 -0.17644 -0.01443 -0.05574 0.03151 -594.40381 -27.89501 -324.17925 -0.00731 0.00000 0.00000 0.00000 - C 1.57478 1.16866 -0.04713 0.01074 0.00312 0.00024 383.43899 -493.79313 391.62947 0.00266 0.00000 0.00000 0.00000 - C 0.55793 0.09250 10.39380 0.01133 -0.04104 -0.02518 280.38075 47.25663 257.17222 -0.03331 0.00000 0.00000 0.00000 - C 3.38099 0.00458 9.82740 0.03884 0.00628 0.02131 -834.87434 -293.25268 -200.82013 -0.02231 0.00000 0.00000 0.00000 - C 1.32777 1.30026 10.18436 -0.04996 -0.01969 -0.01173 -176.72417 231.24813 -459.24996 0.01431 0.00000 0.00000 0.00000 - C 2.70100 1.25427 9.84548 -0.01198 -0.01903 0.02593 -77.38636 -448.43318 -118.09106 -0.00153 0.00000 0.00000 0.00000 - C -0.51901 2.41565 -0.10905 -0.03716 0.04114 -0.00148 -946.29457 -408.40958 -100.82346 0.00989 0.00000 0.00000 0.00000 - C 2.29728 2.39426 -0.03153 -0.02072 0.00970 -0.00967 -922.10461 13.90003 -989.77351 0.01343 0.00000 0.00000 0.00000 - C 0.13360 3.69248 0.04324 0.03082 -0.04976 -0.02205 308.87446 407.66829 -23.86008 -0.00880 0.00000 0.00000 0.00000 - C 1.60190 3.60254 -0.02330 -0.03631 0.05322 0.02042 -950.98535 -1035.14381 897.63618 -0.00498 0.00000 0.00000 0.00000 - C 0.56509 2.51170 10.19807 -0.00505 -0.00009 0.03507 1030.57730 181.35197 1629.58012 0.00021 0.00000 0.00000 0.00000 - C 3.37484 2.48359 9.86077 0.03330 -0.02133 -0.01593 -800.82630 -149.63584 -897.80586 0.03001 0.00000 0.00000 0.00000 - C 1.30715 3.73113 10.25640 -0.03516 0.01814 -0.01995 807.70280 311.70184 268.08782 -0.00578 0.00000 0.00000 0.00000 - C 2.70959 3.66680 9.93302 -0.04445 0.06645 0.01537 1755.16176 -391.10925 -535.65499 0.01570 0.00000 0.00000 0.00000 - C 3.74043 -0.02906 -0.11176 -0.04981 -0.02555 0.00889 147.45322 179.34486 401.45795 0.01126 0.00000 0.00000 0.00000 - C 6.56249 -0.04597 -0.28591 -0.02940 0.04092 0.03673 -947.70884 -133.91003 -609.36226 0.00963 0.00000 0.00000 0.00000 - C 4.37269 1.18315 -0.19837 0.05634 0.04922 0.00641 -919.89148 581.93645 373.57329 -0.01352 0.00000 0.00000 0.00000 - C 5.84586 1.22776 -0.19905 -0.03298 -0.03687 -0.01806 187.06834 -283.98346 -323.09326 -0.01272 0.00000 0.00000 0.00000 - C 4.84987 0.02793 10.03025 -0.05011 0.04528 -0.03805 490.93012 92.80092 -529.06269 0.00229 0.00000 0.00000 0.00000 - C 7.58817 0.01398 10.35427 0.05241 0.00740 0.01249 -446.96807 -101.49384 477.51760 -0.00538 0.00000 0.00000 0.00000 - C 5.55054 1.28937 10.02749 -0.05554 0.00386 -0.00208 -627.87210 237.82012 323.92023 -0.01290 0.00000 0.00000 0.00000 - C 6.91684 1.25525 10.24702 0.01196 -0.00436 0.00539 689.11627 -412.92400 309.14281 0.03841 0.00000 0.00000 0.00000 - C 3.68129 2.47736 -0.14309 0.01544 -0.08359 0.00712 466.95289 498.26469 296.05198 0.01200 0.00000 0.00000 0.00000 - C 6.53977 2.42682 -0.17982 0.03186 0.01547 0.00793 164.38158 665.17925 237.23218 0.00374 0.00000 0.00000 0.00000 - C 4.40491 3.62471 -0.13389 0.04490 0.06297 -0.00369 -1357.75785 -804.72796 -1084.12290 -0.00366 0.00000 0.00000 0.00000 - C 5.86949 3.68447 -0.15889 -0.04327 -0.04638 -0.01338 177.18023 1273.08596 -463.07123 -0.00250 0.00000 0.00000 0.00000 - C 4.77839 2.54229 9.84739 0.04093 -0.04386 0.01991 598.11940 136.53761 266.48936 -0.01995 0.00000 0.00000 0.00000 - C 7.63095 2.44930 10.38670 0.02355 0.04327 -0.02111 378.92423 -361.29192 -190.77707 -0.01530 0.00000 0.00000 0.00000 - C 5.50075 3.74613 10.00588 0.02375 -0.03076 0.02767 864.06491 523.67428 76.87089 0.02664 0.00000 0.00000 0.00000 - C 6.89333 3.70132 10.37519 0.01620 -0.01055 -0.02883 745.77658 689.81009 265.76735 -0.01112 0.00000 0.00000 0.00000 -32 -time= 119.000 (fs) Energy= -186.49277 (Hartree) Temperature= 458.288 (Given Temp.= 980.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59776 -0.04268 -0.04511 0.04964 0.03676 -0.02967 226.70738 174.61294 191.74434 -0.00153 0.00000 0.00000 0.00000 - C 2.28960 -0.05847 0.02815 0.01178 -0.01303 -0.02110 195.11286 -778.88503 -37.32697 -0.01121 0.00000 0.00000 0.00000 - C 0.16743 1.22771 -0.17826 -0.00846 -0.05437 0.03330 -626.91716 -252.10956 -182.62487 -0.00776 0.00000 0.00000 0.00000 - C 1.57888 1.16407 -0.04338 0.00207 0.00338 -0.00242 410.17527 -459.68027 375.53998 0.00084 0.00000 0.00000 0.00000 - C 0.56107 0.09130 10.39524 0.00985 -0.03956 -0.02547 313.96527 -120.79867 144.13847 -0.03529 0.00000 0.00000 0.00000 - C 3.37457 0.00203 9.82634 0.05132 0.00886 0.01969 -641.46964 -255.07573 -105.88332 -0.02081 0.00000 0.00000 0.00000 - C 1.32405 1.30167 10.17950 -0.04464 -0.02294 -0.00865 -371.12129 141.54885 -486.70945 0.01623 0.00000 0.00000 0.00000 - C 2.69978 1.24921 9.84540 -0.01549 -0.01478 0.02476 -122.47113 -505.89398 -8.08204 -0.00187 0.00000 0.00000 0.00000 - C -0.52957 2.41341 -0.11007 -0.02590 0.04480 -0.00079 -1055.41360 -224.24105 -102.43906 0.01057 0.00000 0.00000 0.00000 - C 2.28763 2.39479 -0.04139 -0.00832 0.00411 -0.00581 -965.75729 52.51731 -985.79102 0.01151 0.00000 0.00000 0.00000 - C 0.13780 3.69436 0.04211 0.01932 -0.05319 -0.02085 420.06824 188.66608 -112.03549 -0.00771 0.00000 0.00000 0.00000 - C 1.59133 3.59479 -0.01389 -0.02782 0.05943 0.01614 -1056.47178 -774.84901 941.13063 -0.00112 0.00000 0.00000 0.00000 - C 0.57474 2.51343 10.21507 -0.01035 0.00129 0.02975 965.25098 173.09238 1700.45043 0.00276 0.00000 0.00000 0.00000 - C 3.36853 2.48130 9.85154 0.04984 -0.02586 -0.01420 -631.28197 -229.38445 -923.15320 0.02748 0.00000 0.00000 0.00000 - C 1.31346 3.73484 10.25816 -0.03219 0.01590 -0.01949 630.33334 371.49715 175.72486 -0.00926 0.00000 0.00000 0.00000 - C 2.72458 3.66574 9.92852 -0.06233 0.06784 0.01750 1498.93969 -105.32772 -450.17287 0.02015 0.00000 0.00000 0.00000 - C 3.73982 -0.02838 -0.10756 -0.05263 -0.02624 0.00667 -60.45366 68.18168 419.93980 0.01028 0.00000 0.00000 0.00000 - C 6.55224 -0.04560 -0.29025 -0.01272 0.04677 0.03753 -1025.38988 37.42968 -434.27929 0.01295 0.00000 0.00000 0.00000 - C 4.36617 1.19070 -0.19454 0.06330 0.03984 0.00555 -651.98424 755.65752 383.22632 -0.01460 0.00000 0.00000 0.00000 - C 5.84631 1.22355 -0.20287 -0.03636 -0.02406 -0.01653 45.50149 -420.75330 -382.07705 -0.01526 0.00000 0.00000 0.00000 - C 4.85254 0.03065 10.02365 -0.05355 0.04237 -0.03641 266.86090 271.90981 -659.94937 0.00195 0.00000 0.00000 0.00000 - C 7.58601 0.01330 10.35935 0.06108 0.00948 0.01224 -215.56322 -67.15918 507.23385 -0.00081 0.00000 0.00000 0.00000 - C 5.54229 1.29180 10.03051 -0.03901 0.00264 -0.00103 -825.18883 243.08017 301.38384 -0.01125 0.00000 0.00000 0.00000 - C 6.92392 1.25112 10.25019 -0.00053 0.00233 0.00365 707.46476 -412.59301 317.48609 0.03438 0.00000 0.00000 0.00000 - C 3.68639 2.47874 -0.13997 -0.00483 -0.08913 0.00565 509.07070 138.47118 311.94810 0.01442 0.00000 0.00000 0.00000 - C 6.54263 2.43381 -0.17723 0.02248 0.00864 0.00599 286.08059 698.79863 258.95727 0.00276 0.00000 0.00000 0.00000 - C 4.39374 3.61956 -0.14441 0.06042 0.07728 -0.00125 -1117.06002 -515.00830 -1051.87295 -0.00216 0.00000 0.00000 0.00000 - C 5.86944 3.69477 -0.16387 -0.05176 -0.06092 -0.01260 -5.53915 1030.07052 -497.04667 -0.00198 0.00000 0.00000 0.00000 - C 4.78576 2.54182 9.85074 0.03100 -0.04099 0.01831 737.60313 -46.79779 335.39242 -0.02171 0.00000 0.00000 0.00000 - C 7.63553 2.44759 10.38402 0.02463 0.04527 -0.01781 457.66025 -170.54555 -267.86182 -0.01751 0.00000 0.00000 0.00000 - C 5.50997 3.74989 10.00774 0.01878 -0.03187 0.02641 922.49092 376.48139 185.41197 0.02445 0.00000 0.00000 0.00000 - C 6.90112 3.70749 10.37657 0.01160 -0.02001 -0.02882 778.79711 617.08730 137.59708 -0.00889 0.00000 0.00000 0.00000 -32 -time= 120.000 (fs) Energy= -186.49655 (Hartree) Temperature= 437.502 (Given Temp.= 979.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59357 -0.03951 -0.04447 0.03926 0.03196 -0.03104 419.14591 316.88430 63.99528 -0.00413 0.00000 0.00000 0.00000 - C 2.29195 -0.06649 0.02693 0.00681 -0.00805 -0.01826 235.28594 -801.51016 -121.47088 -0.01106 0.00000 0.00000 0.00000 - C 0.16106 1.22308 -0.17867 -0.00304 -0.04917 0.03451 -636.94772 -462.77328 -40.57103 -0.00806 0.00000 0.00000 0.00000 - C 1.58291 1.15978 -0.03987 -0.00608 0.00349 -0.00491 402.64415 -428.17577 351.13979 -0.00077 0.00000 0.00000 0.00000 - C 0.56448 0.08853 10.39559 0.00760 -0.03664 -0.02545 341.69553 -276.52936 35.25356 -0.03589 0.00000 0.00000 0.00000 - C 3.37049 -0.00006 9.82612 0.06008 0.01196 0.01780 -408.57266 -209.26347 -21.97124 -0.01778 0.00000 0.00000 0.00000 - C 1.31868 1.30210 10.17447 -0.03782 -0.02536 -0.00564 -537.76587 43.05041 -502.94071 0.01718 0.00000 0.00000 0.00000 - C 2.69797 1.24375 9.84633 -0.01811 -0.00942 0.02333 -180.53704 -546.20778 92.60138 -0.00203 0.00000 0.00000 0.00000 - C -0.54076 2.41307 -0.11109 -0.01275 0.04434 -0.00020 -1119.51900 -33.92739 -101.71284 0.01076 0.00000 0.00000 0.00000 - C 2.27800 2.39546 -0.05110 0.00285 -0.00099 -0.00184 -962.08347 67.15861 -971.15165 0.00931 0.00000 0.00000 0.00000 - C 0.14262 3.69402 0.04019 0.00642 -0.05264 -0.01953 482.09148 -34.32092 -192.26337 -0.00639 0.00000 0.00000 0.00000 - C 1.58005 3.58975 -0.00419 -0.01720 0.06161 0.01161 -1128.31769 -503.85878 970.06737 0.00259 0.00000 0.00000 0.00000 - C 0.58360 2.51515 10.23262 -0.01495 0.00236 0.02418 885.84986 171.61686 1755.10219 0.00469 0.00000 0.00000 0.00000 - C 3.36448 2.47804 9.84209 0.06031 -0.02651 -0.01176 -404.75371 -325.32790 -944.96702 0.02349 0.00000 0.00000 0.00000 - C 1.31821 3.73906 10.25906 -0.02866 0.01289 -0.01876 475.35265 421.55494 89.84569 -0.01155 0.00000 0.00000 0.00000 - C 2.73646 3.66748 9.92490 -0.07462 0.06320 0.01881 1188.10500 173.78220 -361.80994 0.02301 0.00000 0.00000 0.00000 - C 3.73711 -0.02879 -0.10325 -0.05121 -0.02378 0.00402 -271.52244 -40.84088 430.68743 0.00878 0.00000 0.00000 0.00000 - C 6.54186 -0.04334 -0.29290 0.00315 0.04867 0.03796 -1037.24921 225.60324 -265.30968 0.01514 0.00000 0.00000 0.00000 - C 4.36247 1.19958 -0.19063 0.06591 0.02626 0.00478 -370.10385 887.86920 390.83116 -0.01480 0.00000 0.00000 0.00000 - C 5.84528 1.21853 -0.20721 -0.03721 -0.01000 -0.01445 -103.72270 -501.99784 -434.32695 -0.01683 0.00000 0.00000 0.00000 - C 4.85293 0.03498 10.01583 -0.05330 0.03545 -0.03397 39.39176 433.15079 -782.01095 0.00121 0.00000 0.00000 0.00000 - C 7.58642 0.01304 10.36472 0.06694 0.01124 0.01159 40.42052 -26.14358 537.16223 0.00321 0.00000 0.00000 0.00000 - C 5.53278 1.29425 10.03336 -0.02139 0.00047 0.00007 -951.39961 244.34377 285.51028 -0.00852 0.00000 0.00000 0.00000 - C 6.93070 1.24725 10.25339 -0.01116 0.00924 0.00216 677.87467 -387.13813 319.95487 0.02895 0.00000 0.00000 0.00000 - C 3.69108 2.47646 -0.13674 -0.02102 -0.08662 0.00419 469.72748 -228.25723 322.75039 0.01597 0.00000 0.00000 0.00000 - C 6.54629 2.44088 -0.17450 0.01115 0.00132 0.00373 366.10042 706.74363 273.17921 0.00175 0.00000 0.00000 0.00000 - C 4.38545 3.61774 -0.15457 0.06942 0.08382 0.00114 -828.82719 -181.70315 -1016.18033 -0.00105 0.00000 0.00000 0.00000 - C 5.86728 3.70220 -0.16915 -0.05618 -0.07012 -0.01172 -215.22172 743.11738 -528.89348 -0.00121 0.00000 0.00000 0.00000 - C 4.79411 2.53971 9.85471 0.02096 -0.03615 0.01637 834.65920 -211.19097 396.58057 -0.02161 0.00000 0.00000 0.00000 - C 7.64093 2.44779 10.38072 0.02425 0.04460 -0.01446 539.75338 19.59422 -329.70387 -0.01891 0.00000 0.00000 0.00000 - C 5.51960 3.75222 10.01059 0.01245 -0.03004 0.02463 962.83003 232.68187 285.25354 0.02055 0.00000 0.00000 0.00000 - C 6.90907 3.71261 10.37672 0.00738 -0.02734 -0.02839 795.61591 512.01516 15.36901 -0.00598 0.00000 0.00000 0.00000 -32 -time= 121.000 (fs) Energy= -186.50336 (Hartree) Temperature= 442.690 (Given Temp.= 978.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.58792 -0.03515 -0.04512 0.02789 0.02476 -0.03156 564.54089 436.08752 -64.39453 -0.00588 0.00000 0.00000 0.00000 - C 2.29450 -0.07456 0.02502 0.00077 -0.00219 -0.01519 254.97057 -807.14489 -191.63973 -0.01021 0.00000 0.00000 0.00000 - C 0.15478 1.21661 -0.17766 0.00191 -0.04045 0.03504 -627.82183 -646.98606 101.01176 -0.00803 0.00000 0.00000 0.00000 - C 1.58655 1.15579 -0.03667 -0.01328 0.00354 -0.00717 364.27159 -399.53449 319.25232 -0.00221 0.00000 0.00000 0.00000 - C 0.56809 0.08437 10.39490 0.00476 -0.03231 -0.02504 360.99762 -416.11482 -69.43043 -0.03505 0.00000 0.00000 0.00000 - C 3.36898 -0.00160 9.82663 0.06488 0.01528 0.01572 -150.58200 -153.58560 51.03944 -0.01342 0.00000 0.00000 0.00000 - C 1.31194 1.30149 10.16938 -0.02994 -0.02670 -0.00270 -673.34915 -61.49471 -508.94320 0.01724 0.00000 0.00000 0.00000 - C 2.69549 1.23809 9.84817 -0.01936 -0.00328 0.02156 -248.09542 -566.02174 184.22879 -0.00200 0.00000 0.00000 0.00000 - C -0.55210 2.41454 -0.11208 0.00164 0.04037 0.00035 -1133.54222 147.46004 -99.13176 0.01034 0.00000 0.00000 0.00000 - C 2.26882 2.39607 -0.06056 0.01209 -0.00534 0.00226 -918.01550 60.86529 -945.87212 0.00698 0.00000 0.00000 0.00000 - C 0.14753 3.69155 0.03754 -0.00739 -0.04859 -0.01808 491.84118 -247.13060 -265.22618 -0.00497 0.00000 0.00000 0.00000 - C 1.56845 3.58739 0.00566 -0.00474 0.05978 0.00691 -1160.11176 -236.40151 984.42218 0.00591 0.00000 0.00000 0.00000 - C 0.59155 2.51690 10.25056 -0.01868 0.00292 0.01831 795.10700 175.42064 1793.98160 0.00583 0.00000 0.00000 0.00000 - C 3.36302 2.47382 9.83248 0.06447 -0.02297 -0.00854 -145.95578 -422.07684 -960.88688 0.01815 0.00000 0.00000 0.00000 - C 1.32164 3.74365 10.25916 -0.02473 0.00912 -0.01776 342.74114 459.68081 10.49290 -0.01250 0.00000 0.00000 0.00000 - C 2.74491 3.67173 9.92217 -0.08102 0.05285 0.01920 844.62276 424.77916 -273.19372 0.02411 0.00000 0.00000 0.00000 - C 3.73240 -0.03015 -0.09893 -0.04598 -0.01891 0.00108 -470.53897 -136.13033 432.40212 0.00711 0.00000 0.00000 0.00000 - C 6.53197 -0.03919 -0.29392 0.01662 0.04575 0.03793 -989.40064 415.81781 -102.12719 0.01592 0.00000 0.00000 0.00000 - C 4.36157 1.20923 -0.18666 0.06453 0.00961 0.00405 -89.73723 964.56868 396.97476 -0.01399 0.00000 0.00000 0.00000 - C 5.84276 1.21327 -0.21200 -0.03578 0.00421 -0.01190 -251.50420 -525.68599 -478.44830 -0.01732 0.00000 0.00000 0.00000 - C 4.85115 0.04061 10.00690 -0.04968 0.02540 -0.03078 -178.59935 562.59389 -893.70678 0.00008 0.00000 0.00000 0.00000 - C 7.58953 0.01325 10.37038 0.06953 0.01241 0.01054 311.10370 20.41897 566.03941 0.00639 0.00000 0.00000 0.00000 - C 5.52272 1.29663 10.03612 -0.00373 -0.00270 0.00114 -1006.20710 237.97251 276.07916 -0.00480 0.00000 0.00000 0.00000 - C 6.93679 1.24389 10.25657 -0.01904 0.01577 0.00111 609.57908 -336.50877 317.86784 0.02250 0.00000 0.00000 0.00000 - C 3.69477 2.47073 -0.13345 -0.03193 -0.07525 0.00258 368.39866 -572.64413 328.80327 0.01646 0.00000 0.00000 0.00000 - C 6.55028 2.44776 -0.17171 -0.00149 -0.00583 0.00119 399.02462 688.21426 279.04619 0.00101 0.00000 0.00000 0.00000 - C 4.38027 3.61939 -0.16434 0.07154 0.08146 0.00355 -518.65357 165.12289 -977.26955 -0.00062 0.00000 0.00000 0.00000 - C 5.86292 3.70653 -0.17474 -0.05614 -0.07292 -0.01092 -436.31930 432.95828 -558.72277 -0.00049 0.00000 0.00000 0.00000 - C 4.80303 2.53620 9.85921 0.01117 -0.02936 0.01424 891.62707 -350.99095 449.64782 -0.01973 0.00000 0.00000 0.00000 - C 7.64713 2.44979 10.37695 0.02243 0.04147 -0.01112 620.06350 200.20804 -377.37670 -0.01951 0.00000 0.00000 0.00000 - C 5.52941 3.75325 10.01435 0.00502 -0.02592 0.02235 980.85576 102.72622 375.67163 0.01528 0.00000 0.00000 0.00000 - C 6.91706 3.71644 10.37572 0.00392 -0.03200 -0.02750 798.68887 383.55640 -100.59134 -0.00258 0.00000 0.00000 0.00000 -32 -time= 122.000 (fs) Energy= -186.51202 (Hartree) Temperature= 468.364 (Given Temp.= 977.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.58130 -0.02991 -0.04703 0.01587 0.01541 -0.03115 661.87422 524.37792 -191.24568 -0.00657 0.00000 0.00000 0.00000 - C 2.29701 -0.08249 0.02253 -0.00616 0.00427 -0.01196 250.70504 -792.79218 -248.12825 -0.00875 0.00000 0.00000 0.00000 - C 0.14876 1.20868 -0.17525 0.00667 -0.02867 0.03484 -601.96971 -793.13088 240.77112 -0.00753 0.00000 0.00000 0.00000 - C 1.58955 1.15205 -0.03387 -0.01920 0.00359 -0.00910 299.62497 -373.57129 280.71997 -0.00352 0.00000 0.00000 0.00000 - C 0.57179 0.07901 10.39320 0.00146 -0.02671 -0.02430 369.95672 -535.78204 -169.57343 -0.03277 0.00000 0.00000 0.00000 - C 3.37016 -0.00247 9.82777 0.06545 0.01841 0.01361 118.09456 -86.87518 113.53201 -0.00806 0.00000 0.00000 0.00000 - C 1.30418 1.29980 10.16432 -0.02151 -0.02673 0.00023 -775.95557 -168.50465 -505.38254 0.01654 0.00000 0.00000 0.00000 - C 2.69229 1.23246 9.85084 -0.01896 0.00320 0.01945 -319.85086 -563.05423 266.67518 -0.00185 0.00000 0.00000 0.00000 - C -0.56304 2.41762 -0.11303 0.01616 0.03366 0.00080 -1094.17253 307.68978 -94.96398 0.00923 0.00000 0.00000 0.00000 - C 2.26040 2.39644 -0.06965 0.01912 -0.00867 0.00643 -842.29515 37.34793 -909.48179 0.00456 0.00000 0.00000 0.00000 - C 0.15201 3.68717 0.03423 -0.02118 -0.04168 -0.01660 447.49480 -437.98795 -331.36536 -0.00356 0.00000 0.00000 0.00000 - C 1.55699 3.58753 0.01550 0.00893 0.05430 0.00210 -1145.98546 14.03315 984.05304 0.00866 0.00000 0.00000 0.00000 - C 0.59851 2.51872 10.26873 -0.02136 0.00276 0.01214 695.99110 182.25711 1816.72258 0.00609 0.00000 0.00000 0.00000 - C 3.36423 2.46879 9.82280 0.06282 -0.01585 -0.00463 120.94980 -503.47995 -968.04336 0.01177 0.00000 0.00000 0.00000 - C 1.32396 3.74849 10.25854 -0.02052 0.00445 -0.01655 232.05104 483.55945 -62.27514 -0.01215 0.00000 0.00000 0.00000 - C 2.74981 3.67801 9.92029 -0.08185 0.03816 0.01864 490.06725 627.88127 -187.18722 0.02349 0.00000 0.00000 0.00000 - C 3.72596 -0.03224 -0.09469 -0.03736 -0.01249 -0.00198 -644.33219 -209.24016 424.21186 0.00548 0.00000 0.00000 0.00000 - C 6.52304 -0.03328 -0.29337 0.02685 0.03801 0.03744 -893.13307 590.24069 55.26328 0.01509 0.00000 0.00000 0.00000 - C 4.36333 1.21899 -0.18264 0.05961 -0.00855 0.00335 175.76288 975.90367 401.90771 -0.01215 0.00000 0.00000 0.00000 - C 5.83886 1.20834 -0.21713 -0.03220 0.01756 -0.00902 -390.06665 -493.36473 -513.24153 -0.01668 0.00000 0.00000 0.00000 - C 4.84739 0.04711 9.99696 -0.04302 0.01343 -0.02676 -375.93188 649.87177 -993.43962 -0.00128 0.00000 0.00000 0.00000 - C 7.59538 0.01395 10.37630 0.06852 0.01288 0.00907 585.40204 70.41360 592.54459 0.00857 0.00000 0.00000 0.00000 - C 5.51279 1.29883 10.03885 0.01314 -0.00678 0.00207 -992.41484 220.11650 272.64300 -0.00038 0.00000 0.00000 0.00000 - C 6.94194 1.24126 10.25970 -0.02381 0.02134 0.00044 514.34855 -262.53117 313.09417 0.01540 0.00000 0.00000 0.00000 - C 3.69704 2.46211 -0.13016 -0.03775 -0.05609 0.00066 227.63293 -862.73869 329.70495 0.01586 0.00000 0.00000 0.00000 - C 6.55410 2.45421 -0.16895 -0.01461 -0.01230 -0.00149 381.41381 644.59387 275.75103 0.00064 0.00000 0.00000 0.00000 - C 4.37815 3.62432 -0.17369 0.06717 0.07082 0.00612 -212.18953 492.31290 -934.70756 -0.00083 0.00000 0.00000 0.00000 - C 5.85639 3.70776 -0.18061 -0.05169 -0.06914 -0.01014 -652.52898 123.30377 -587.20569 0.00007 0.00000 0.00000 0.00000 - C 4.81214 2.53160 9.86415 0.00189 -0.02090 0.01194 911.36248 -460.51644 494.60421 -0.01629 0.00000 0.00000 0.00000 - C 7.65406 2.45343 10.37283 0.01925 0.03629 -0.00786 693.52106 363.42084 -411.89241 -0.01924 0.00000 0.00000 0.00000 - C 5.53914 3.75319 10.01890 -0.00295 -0.02041 0.01952 972.98026 -5.84844 455.78086 0.00908 0.00000 0.00000 0.00000 - C 6.92497 3.71886 10.37362 0.00150 -0.03357 -0.02621 791.59289 242.09375 -209.84599 0.00108 0.00000 0.00000 0.00000 -32 -time= 123.000 (fs) Energy= -186.52061 (Hartree) Temperature= 503.138 (Given Temp.= 976.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.57420 -0.02416 -0.05017 0.00328 0.00427 -0.02983 710.67458 574.65848 -314.02246 -0.00620 0.00000 0.00000 0.00000 - C 2.29920 -0.09005 0.01962 -0.01365 0.01098 -0.00871 219.47535 -756.22125 -291.14295 -0.00681 0.00000 0.00000 0.00000 - C 0.14316 1.19977 -0.17148 0.01156 -0.01454 0.03385 -560.23327 -891.11305 377.12345 -0.00644 0.00000 0.00000 0.00000 - C 1.59169 1.14855 -0.03150 -0.02378 0.00372 -0.01073 213.93040 -349.90803 236.62351 -0.00477 0.00000 0.00000 0.00000 - C 0.57546 0.07269 10.39055 -0.00203 -0.01992 -0.02322 366.96746 -631.96343 -264.88371 -0.02910 0.00000 0.00000 0.00000 - C 3.37399 -0.00256 9.82943 0.06149 0.02087 0.01149 382.53661 -9.56549 166.25564 -0.00205 0.00000 0.00000 0.00000 - C 1.29573 1.29707 10.15940 -0.01288 -0.02529 0.00311 -845.12269 -273.61635 -492.38604 0.01518 0.00000 0.00000 0.00000 - C 2.68839 1.22710 9.85423 -0.01674 0.00970 0.01700 -389.61721 -536.39014 339.54699 -0.00167 0.00000 0.00000 0.00000 - C -0.57306 2.42200 -0.11393 0.02955 0.02500 0.00126 -1001.79978 437.77741 -89.54126 0.00746 0.00000 0.00000 0.00000 - C 2.25296 2.39645 -0.07827 0.02397 -0.01098 0.01062 -743.91119 1.02627 -861.40461 0.00204 0.00000 0.00000 0.00000 - C 0.15551 3.68119 0.03031 -0.03373 -0.03265 -0.01510 350.16678 -597.67993 -391.31214 -0.00218 0.00000 0.00000 0.00000 - C 1.54617 3.58988 0.02519 0.02274 0.04575 -0.00272 -1081.90681 235.47627 968.76237 0.01070 0.00000 0.00000 0.00000 - C 0.60443 2.52062 10.28695 -0.02288 0.00178 0.00565 591.92341 189.12337 1822.32881 0.00540 0.00000 0.00000 0.00000 - C 3.36798 2.46323 9.81317 0.05631 -0.00648 -0.00014 374.58499 -556.06168 -963.73561 0.00475 0.00000 0.00000 0.00000 - C 1.32538 3.75339 10.25725 -0.01620 -0.00101 -0.01510 142.58863 490.08117 -128.49973 -0.01064 0.00000 0.00000 0.00000 - C 2.75124 3.68569 9.91923 -0.07763 0.02127 0.01719 143.89201 768.61568 -106.67212 0.02135 0.00000 0.00000 0.00000 - C 3.71815 -0.03480 -0.09063 -0.02606 -0.00547 -0.00502 -781.44351 -255.21376 405.74723 0.00394 0.00000 0.00000 0.00000 - C 6.51542 -0.02597 -0.29130 0.03356 0.02635 0.03634 -761.93886 731.24679 206.71440 0.01260 0.00000 0.00000 0.00000 - C 4.36748 1.22816 -0.17859 0.05148 -0.02652 0.00268 414.98476 917.44628 405.76789 -0.00939 0.00000 0.00000 0.00000 - C 5.83374 1.20424 -0.22251 -0.02651 0.02912 -0.00592 -512.22124 -409.75060 -537.85873 -0.01490 0.00000 0.00000 0.00000 - C 4.84196 0.05400 9.98617 -0.03363 0.00084 -0.02200 -542.61958 689.03890 -1078.93600 -0.00262 0.00000 0.00000 0.00000 - C 7.60389 0.01516 10.38246 0.06380 0.01249 0.00721 851.14062 121.31104 615.17390 0.00970 0.00000 0.00000 0.00000 - C 5.50364 1.30070 10.04159 0.02852 -0.01163 0.00285 -914.82205 187.12875 274.39285 0.00434 0.00000 0.00000 0.00000 - C 6.94598 1.23957 10.26277 -0.02545 0.02542 0.00016 404.64908 -169.02960 307.20052 0.00797 0.00000 0.00000 0.00000 - C 3.69772 2.45140 -0.12691 -0.03939 -0.03175 -0.00155 67.88845 -1071.01423 324.28633 0.01426 0.00000 0.00000 0.00000 - C 6.55722 2.45999 -0.16632 -0.02717 -0.01777 -0.00427 312.49951 578.81709 262.86459 0.00057 0.00000 0.00000 0.00000 - C 4.37882 3.63201 -0.18256 0.05746 0.05398 0.00888 67.25707 769.69413 -887.29344 -0.00138 0.00000 0.00000 0.00000 - C 5.84792 3.70614 -0.18676 -0.04307 -0.05948 -0.00938 -847.94798 -162.09257 -614.60445 0.00052 0.00000 0.00000 0.00000 - C 4.82111 2.52625 9.86947 -0.00665 -0.01118 0.00960 897.07000 -534.76960 531.29645 -0.01164 0.00000 0.00000 0.00000 - C 7.66161 2.45845 10.36849 0.01490 0.02953 -0.00469 755.36327 502.90714 -434.20601 -0.01807 0.00000 0.00000 0.00000 - C 5.54852 3.75230 10.02415 -0.01099 -0.01444 0.01617 937.41245 -89.08430 524.38238 0.00237 0.00000 0.00000 0.00000 - C 6.93276 3.71985 10.37050 0.00009 -0.03197 -0.02449 778.57872 99.12524 -311.96806 0.00472 0.00000 0.00000 0.00000 -32 -time= 124.000 (fs) Energy= -186.52713 (Hartree) Temperature= 533.652 (Given Temp.= 975.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.56710 -0.01836 -0.05447 -0.00958 -0.00813 -0.02771 710.07132 580.83184 -430.10804 -0.00492 0.00000 0.00000 0.00000 - C 2.30080 -0.09701 0.01641 -0.02126 0.01768 -0.00553 159.24148 -696.39450 -321.23624 -0.00451 0.00000 0.00000 0.00000 - C 0.13814 1.19043 -0.16640 0.01676 0.00113 0.03208 -501.93111 -933.09897 508.11120 -0.00476 0.00000 0.00000 0.00000 - C 1.59281 1.14528 -0.02962 -0.02696 0.00403 -0.01197 112.33558 -327.80499 187.86933 -0.00596 0.00000 0.00000 0.00000 - C 0.57898 0.06568 10.38700 -0.00549 -0.01217 -0.02180 351.38593 -701.05960 -354.87893 -0.02414 0.00000 0.00000 0.00000 - C 3.38025 -0.00180 9.83153 0.05291 0.02214 0.00944 626.72109 76.04362 209.86203 0.00421 0.00000 0.00000 0.00000 - C 1.28692 1.29335 10.15470 -0.00444 -0.02236 0.00591 -881.26059 -371.76148 -470.10408 0.01327 0.00000 0.00000 0.00000 - C 2.68389 1.22224 9.85826 -0.01271 0.01585 0.01429 -450.50617 -486.11198 402.30191 -0.00154 0.00000 0.00000 0.00000 - C -0.58167 2.42731 -0.11476 0.04042 0.01508 0.00166 -861.13005 531.52150 -82.79300 0.00512 0.00000 0.00000 0.00000 - C 2.24665 2.39601 -0.08628 0.02675 -0.01221 0.01476 -631.18907 -43.95802 -801.12597 -0.00052 0.00000 0.00000 0.00000 - C 0.15756 3.67400 0.02586 -0.04380 -0.02215 -0.01362 205.17075 -719.60282 -445.56517 -0.00080 0.00000 0.00000 0.00000 - C 1.53649 3.59407 0.03457 0.03536 0.03490 -0.00746 -967.56669 418.14992 938.43329 0.01185 0.00000 0.00000 0.00000 - C 0.60929 2.52254 10.30505 -0.02318 0.00000 -0.00099 486.57125 192.68812 1809.45392 0.00377 0.00000 0.00000 0.00000 - C 3.37396 2.45751 9.80371 0.04599 0.00369 0.00473 597.70525 -571.66321 -945.50162 -0.00241 0.00000 0.00000 0.00000 - C 1.32612 3.75815 10.25537 -0.01199 -0.00723 -0.01346 73.40887 476.31590 -187.94962 -0.00822 0.00000 0.00000 0.00000 - C 2.74948 3.69410 9.91888 -0.06906 0.00443 0.01496 -176.77556 840.56897 -34.35653 0.01793 0.00000 0.00000 0.00000 - C 3.70942 -0.03752 -0.08686 -0.01290 0.00138 -0.00794 -872.77259 -272.59396 377.05553 0.00247 0.00000 0.00000 0.00000 - C 6.50932 -0.01772 -0.28779 0.03706 0.01228 0.03462 -609.58288 824.71846 351.27817 0.00863 0.00000 0.00000 0.00000 - C 4.37366 1.23607 -0.17450 0.04036 -0.04251 0.00204 617.52993 790.83373 408.61748 -0.00602 0.00000 0.00000 0.00000 - C 5.82763 1.20142 -0.22803 -0.01877 0.03812 -0.00274 -610.68835 -282.47990 -551.65719 -0.01210 0.00000 0.00000 0.00000 - C 4.83527 0.06079 9.97469 -0.02182 -0.01121 -0.01657 -669.66149 678.92586 -1147.92341 -0.00365 0.00000 0.00000 0.00000 - C 7.61485 0.01686 10.38878 0.05542 0.01138 0.00488 1095.53830 170.05701 632.41501 0.00982 0.00000 0.00000 0.00000 - C 5.49584 1.30206 10.04440 0.04183 -0.01689 0.00337 -780.10533 135.82177 280.49098 0.00893 0.00000 0.00000 0.00000 - C 6.94891 1.23896 10.26579 -0.02420 0.02770 0.00023 292.45769 -61.62771 301.65331 0.00049 0.00000 0.00000 0.00000 - C 3.69677 2.43960 -0.12380 -0.03788 -0.00584 -0.00398 -94.71993 -1179.91960 311.41369 0.01179 0.00000 0.00000 0.00000 - C 6.55917 2.46494 -0.16392 -0.03808 -0.02213 -0.00702 195.07846 494.69299 240.07052 0.00057 0.00000 0.00000 0.00000 - C 4.38183 3.64177 -0.19090 0.04370 0.03374 0.01168 301.12813 975.55681 -833.62063 -0.00187 0.00000 0.00000 0.00000 - C 5.83784 3.70212 -0.19317 -0.03096 -0.04535 -0.00848 -1007.63890 -402.39462 -641.06987 0.00103 0.00000 0.00000 0.00000 - C 4.82963 2.52055 9.87507 -0.01403 -0.00084 0.00730 852.16799 -570.01470 560.00156 -0.00617 0.00000 0.00000 0.00000 - C 7.66963 2.46459 10.36404 0.00965 0.02167 -0.00163 801.47031 613.91884 -445.00136 -0.01596 0.00000 0.00000 0.00000 - C 5.55725 3.75083 10.02995 -0.01850 -0.00876 0.01243 873.95827 -146.45271 580.10789 -0.00444 0.00000 0.00000 0.00000 - C 6.94040 3.71952 10.36644 -0.00043 -0.02734 -0.02243 763.58812 -33.70659 -406.24417 0.00810 0.00000 0.00000 0.00000 -32 -time= 125.000 (fs) Energy= -186.53025 (Hartree) Temperature= 549.176 (Given Temp.= 974.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.56050 -0.01297 -0.05984 -0.02230 -0.02103 -0.02496 659.76657 538.47536 -537.27384 -0.00304 0.00000 0.00000 0.00000 - C 2.30149 -0.10315 0.01302 -0.02829 0.02403 -0.00253 69.53097 -613.09618 -339.08204 -0.00196 0.00000 0.00000 0.00000 - C 0.13388 1.18129 -0.16008 0.02203 0.01729 0.02971 -425.43846 -914.01953 631.73529 -0.00265 0.00000 0.00000 0.00000 - C 1.59281 1.14221 -0.02826 -0.02886 0.00460 -0.01282 -0.04182 -306.22703 135.72875 -0.00707 0.00000 0.00000 0.00000 - C 0.58221 0.05828 10.38261 -0.00853 -0.00379 -0.02008 323.40539 -740.15007 -438.95943 -0.01808 0.00000 0.00000 0.00000 - C 3.38859 -0.00015 9.83398 0.03965 0.02181 0.00757 834.04744 165.67667 245.21457 0.01035 0.00000 0.00000 0.00000 - C 1.27806 1.28877 10.15031 0.00360 -0.01803 0.00862 -885.87063 -457.75300 -438.72073 0.01092 0.00000 0.00000 0.00000 - C 2.67893 1.21810 9.86280 -0.00703 0.02130 0.01131 -495.69993 -413.55936 454.57906 -0.00153 0.00000 0.00000 0.00000 - C -0.58849 2.43317 -0.11550 0.04748 0.00448 0.00200 -681.98496 585.15324 -74.84839 0.00241 0.00000 0.00000 0.00000 - C 2.24153 2.39508 -0.09356 0.02778 -0.01238 0.01870 -511.67563 -93.36505 -728.31808 -0.00300 0.00000 0.00000 0.00000 - C 0.15779 3.66600 0.02091 -0.05002 -0.01075 -0.01214 22.28319 -799.32559 -494.67591 0.00064 0.00000 0.00000 0.00000 - C 1.52842 3.59961 0.04350 0.04533 0.02261 -0.01207 -807.53908 554.85112 893.17509 0.01196 0.00000 0.00000 0.00000 - C 0.61313 2.52444 10.32282 -0.02228 -0.00253 -0.00762 383.92852 189.70975 1777.25257 0.00134 0.00000 0.00000 0.00000 - C 3.38173 2.45203 9.79459 0.03307 0.01336 0.00975 777.11082 -547.69766 -911.59694 -0.00923 0.00000 0.00000 0.00000 - C 1.32635 3.76255 10.25297 -0.00807 -0.01402 -0.01159 23.07036 439.28189 -240.38018 -0.00518 0.00000 0.00000 0.00000 - C 2.74490 3.70256 9.91916 -0.05685 -0.01040 0.01208 -457.36079 845.70703 27.40245 0.01356 0.00000 0.00000 0.00000 - C 3.70030 -0.04015 -0.08347 0.00107 0.00755 -0.01057 -912.22016 -262.73008 338.51739 0.00100 0.00000 0.00000 0.00000 - C 6.50484 -0.00910 -0.28291 0.03786 -0.00230 0.03211 -448.13348 862.33468 487.72805 0.00352 0.00000 0.00000 0.00000 - C 4.38139 1.24211 -0.17039 0.02640 -0.05493 0.00145 773.51273 604.18724 410.53774 -0.00235 0.00000 0.00000 0.00000 - C 5.82085 1.20020 -0.23357 -0.00907 0.04395 0.00041 -678.24808 -121.72394 -554.51223 -0.00846 0.00000 0.00000 0.00000 - C 4.82778 0.06701 9.96271 -0.00786 -0.02182 -0.01059 -748.82741 622.43468 -1198.25511 -0.00410 0.00000 0.00000 0.00000 - C 7.62791 0.01901 10.39520 0.04371 0.00965 0.00217 1305.90380 214.08535 642.50720 0.00909 0.00000 0.00000 0.00000 - C 5.48988 1.30270 10.04729 0.05266 -0.02195 0.00361 -596.42231 64.41168 289.84068 0.01293 0.00000 0.00000 0.00000 - C 6.95079 1.23949 10.26877 -0.02051 0.02804 0.00057 188.63806 52.94222 297.77396 -0.00678 0.00000 0.00000 0.00000 - C 3.69429 2.42774 -0.12090 -0.03401 0.01816 -0.00652 -248.69378 -1185.62484 290.10542 0.00862 0.00000 0.00000 0.00000 - C 6.55953 2.46890 -0.16185 -0.04619 -0.02532 -0.00965 35.81550 396.22070 207.43154 0.00038 0.00000 0.00000 0.00000 - C 4.38659 3.65276 -0.19863 0.02706 0.01279 0.01440 475.70798 1098.86691 -772.92293 -0.00186 0.00000 0.00000 0.00000 - C 5.82665 3.69629 -0.19983 -0.01607 -0.02872 -0.00724 -1119.06266 -582.23654 -666.05459 0.00187 0.00000 0.00000 0.00000 - C 4.83745 2.51490 9.88088 -0.01997 0.00921 0.00517 781.38560 -564.65967 581.15093 -0.00035 0.00000 0.00000 0.00000 - C 7.67792 2.47153 10.35959 0.00377 0.01318 0.00129 828.63124 693.31782 -444.95721 -0.01291 0.00000 0.00000 0.00000 - C 5.56510 3.74903 10.03617 -0.02508 -0.00384 0.00839 784.49962 -180.11985 621.98468 -0.01100 0.00000 0.00000 0.00000 - C 6.94790 3.71806 10.36152 -0.00035 -0.02014 -0.02002 749.98139 -145.36795 -492.10773 0.01097 0.00000 0.00000 0.00000 -32 -time= 126.000 (fs) Energy= -186.52955 (Hartree) Temperature= 544.483 (Given Temp.= 973.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.55489 -0.00851 -0.06618 -0.03428 -0.03326 -0.02176 560.53993 445.86345 -633.86621 -0.00088 0.00000 0.00000 0.00000 - C 2.30102 -0.10822 0.00956 -0.03397 0.02975 0.00015 -47.58932 -507.31038 -345.73794 0.00074 0.00000 0.00000 0.00000 - C 0.13058 1.17297 -0.15262 0.02692 0.03262 0.02688 -330.03429 -832.49506 746.53330 -0.00037 0.00000 0.00000 0.00000 - C 1.59162 1.13937 -0.02745 -0.02956 0.00547 -0.01324 -118.70423 -283.82168 81.36944 -0.00798 0.00000 0.00000 0.00000 - C 0.58506 0.05081 10.37745 -0.01086 0.00475 -0.01810 284.62353 -747.29633 -516.60144 -0.01114 0.00000 0.00000 0.00000 - C 3.39847 0.00239 9.83671 0.02218 0.01976 0.00582 987.49730 253.42954 273.40544 0.01606 0.00000 0.00000 0.00000 - C 1.26945 1.28350 10.14633 0.01111 -0.01250 0.01114 -860.96762 -526.65558 -398.40834 0.00821 0.00000 0.00000 0.00000 - C 2.67374 1.21489 9.86776 -0.00003 0.02584 0.00820 -518.96198 -321.27526 495.78514 -0.00166 0.00000 0.00000 0.00000 - C -0.59328 2.43913 -0.11616 0.04986 -0.00641 0.00229 -479.03793 596.87937 -65.89406 -0.00041 0.00000 0.00000 0.00000 - C 2.23762 2.39365 -0.09999 0.02736 -0.01154 0.02239 -391.63211 -143.21387 -643.22744 -0.00519 0.00000 0.00000 0.00000 - C 0.15595 3.65766 0.01552 -0.05142 0.00103 -0.01061 -183.59777 -834.40863 -539.05532 0.00220 0.00000 0.00000 0.00000 - C 1.52230 3.60603 0.05183 0.05134 0.00972 -0.01643 -611.99204 641.45568 833.23347 0.01096 0.00000 0.00000 0.00000 - C 0.61601 2.52621 10.34007 -0.02036 -0.00562 -0.01408 287.93195 177.15592 1725.53363 -0.00171 0.00000 0.00000 0.00000 - C 3.39077 2.44717 9.78598 0.01857 0.02166 0.01474 904.16098 -486.53676 -861.21773 -0.01530 0.00000 0.00000 0.00000 - C 1.32625 3.76631 10.25012 -0.00477 -0.02105 -0.00953 -10.40197 376.61311 -285.40985 -0.00183 0.00000 0.00000 0.00000 - C 2.73805 3.71049 9.91992 -0.04174 -0.02203 0.00873 -685.84711 793.28213 76.63520 0.00862 0.00000 0.00000 0.00000 - C 3.69132 -0.04244 -0.08056 0.01484 0.01264 -0.01285 -897.43475 -228.71690 291.07954 -0.00052 0.00000 0.00000 0.00000 - C 6.50197 -0.00067 -0.27677 0.03649 -0.01574 0.02884 -287.39497 843.02909 614.04307 -0.00231 0.00000 0.00000 0.00000 - C 4.39012 1.24583 -0.16628 0.00984 -0.06257 0.00095 873.18264 371.46500 411.68974 0.00128 0.00000 0.00000 0.00000 - C 5.81377 1.20080 -0.23904 0.00234 0.04621 0.00343 -707.79376 60.34776 -546.59922 -0.00423 0.00000 0.00000 0.00000 - C 4.82005 0.07227 9.95043 0.00789 -0.03031 -0.00421 -772.60007 525.61276 -1228.24247 -0.00382 0.00000 0.00000 0.00000 - C 7.64261 0.02152 10.40164 0.02923 0.00753 -0.00087 1470.66680 251.29256 643.95959 0.00768 0.00000 0.00000 0.00000 - C 5.48615 1.30243 10.05031 0.06052 -0.02608 0.00343 -373.15153 -26.56413 301.25975 0.01597 0.00000 0.00000 0.00000 - C 6.95181 1.24116 10.27173 -0.01489 0.02651 0.00107 102.13873 167.62004 296.61491 -0.01357 0.00000 0.00000 0.00000 - C 3.69043 2.41677 -0.11830 -0.02821 0.03763 -0.00901 -385.67245 -1097.45511 259.87741 0.00488 0.00000 0.00000 0.00000 - C 6.55799 2.47178 -0.16019 -0.05063 -0.02734 -0.01211 -154.48822 287.60525 165.29659 -0.00023 0.00000 0.00000 0.00000 - C 4.39240 3.66415 -0.20568 0.00859 -0.00679 0.01689 581.49991 1138.89251 -705.01995 -0.00111 0.00000 0.00000 0.00000 - C 5.81492 3.68936 -0.20671 0.00063 -0.01141 -0.00565 -1172.35371 -693.66830 -688.33572 0.00318 0.00000 0.00000 0.00000 - C 4.84435 2.50970 9.88683 -0.02411 0.01805 0.00334 690.35282 -520.35534 595.64027 0.00536 0.00000 0.00000 0.00000 - C 7.68626 2.47892 10.35524 -0.00245 0.00449 0.00402 834.63854 739.58847 -434.68267 -0.00903 0.00000 0.00000 0.00000 - C 5.57182 3.74709 10.04266 -0.03026 0.00004 0.00423 672.44743 -193.84687 649.24280 -0.01702 0.00000 0.00000 0.00000 - C 6.95529 3.71580 10.35583 -0.00005 -0.01107 -0.01735 739.97527 -226.51243 -568.90093 0.01319 0.00000 0.00000 0.00000 -32 -time= 127.000 (fs) Energy= -186.52552 (Hartree) Temperature= 520.381 (Given Temp.= 972.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.55074 -0.00546 -0.07337 -0.04451 -0.04333 -0.01835 415.22883 305.59944 -718.98728 0.00118 0.00000 0.00000 0.00000 - C 2.29914 -0.11203 0.00614 -0.03749 0.03464 0.00245 -187.18167 -381.03016 -342.70446 0.00344 0.00000 0.00000 0.00000 - C 0.12842 1.16605 -0.14410 0.03060 0.04558 0.02373 -216.73071 -692.03059 851.71988 0.00172 0.00000 0.00000 0.00000 - C 1.58923 1.13678 -0.02719 -0.02922 0.00669 -0.01322 -239.64140 -259.21709 26.12799 -0.00848 0.00000 0.00000 0.00000 - C 0.58744 0.04358 10.37157 -0.01205 0.01290 -0.01602 237.79780 -722.27943 -587.50097 -0.00364 0.00000 0.00000 0.00000 - C 3.40919 0.00572 9.83967 0.00148 0.01615 0.00424 1071.65414 332.96779 295.27316 0.02107 0.00000 0.00000 0.00000 - C 1.26136 1.27776 10.14283 0.01802 -0.00605 0.01350 -808.92921 -574.30811 -349.68769 0.00529 0.00000 0.00000 0.00000 - C 2.66859 1.21276 9.87302 0.00779 0.02926 0.00500 -515.30344 -212.49236 525.86306 -0.00196 0.00000 0.00000 0.00000 - C -0.59598 2.44479 -0.11672 0.04731 -0.01726 0.00251 -270.14337 566.11166 -56.08387 -0.00308 0.00000 0.00000 0.00000 - C 2.23486 2.39175 -0.10546 0.02581 -0.00973 0.02563 -276.06839 -189.70563 -546.39556 -0.00695 0.00000 0.00000 0.00000 - C 0.15201 3.64942 0.00973 -0.04764 0.01278 -0.00901 -394.08269 -824.07838 -578.91722 0.00396 0.00000 0.00000 0.00000 - C 1.51834 3.61280 0.05943 0.05272 -0.00299 -0.02043 -396.04358 676.82806 759.37821 0.00886 0.00000 0.00000 0.00000 - C 0.61803 2.52774 10.35662 -0.01762 -0.00906 -0.02030 201.92795 152.71780 1654.85060 -0.00512 0.00000 0.00000 0.00000 - C 3.40051 2.44323 9.77804 0.00347 0.02821 0.01959 974.05157 -393.74359 -794.29225 -0.02034 0.00000 0.00000 0.00000 - C 1.32595 3.76918 10.24689 -0.00237 -0.02785 -0.00727 -29.98521 287.13255 -322.69569 0.00154 0.00000 0.00000 0.00000 - C 2.72952 3.71746 9.92104 -0.02464 -0.03000 0.00510 -852.81035 696.75616 111.93647 0.00352 0.00000 0.00000 0.00000 - C 3.68302 -0.04419 -0.07820 0.02729 0.01641 -0.01470 -829.75043 -174.96424 235.92014 -0.00206 0.00000 0.00000 0.00000 - C 6.50062 0.00705 -0.26949 0.03350 -0.02676 0.02486 -134.99767 772.04363 728.26457 -0.00832 0.00000 0.00000 0.00000 - C 4.39920 1.24694 -0.16215 -0.00870 -0.06494 0.00056 907.31631 111.00064 412.50159 0.00452 0.00000 0.00000 0.00000 - C 5.80684 1.20331 -0.24432 0.01473 0.04478 0.00626 -692.98567 250.25358 -528.56892 0.00030 0.00000 0.00000 0.00000 - C 4.81271 0.07624 9.93806 0.02477 -0.03645 0.00231 -734.47357 396.91053 -1236.72487 -0.00283 0.00000 0.00000 0.00000 - C 7.65842 0.02432 10.40800 0.01273 0.00520 -0.00416 1580.31595 280.47986 635.56962 0.00581 0.00000 0.00000 0.00000 - C 5.48494 1.30110 10.05344 0.06510 -0.02855 0.00280 -121.15503 -133.79394 313.08569 0.01787 0.00000 0.00000 0.00000 - C 6.95221 1.24392 10.27472 -0.00796 0.02344 0.00167 40.02336 275.59781 298.77504 -0.01964 0.00000 0.00000 0.00000 - C 3.68544 2.40742 -0.11609 -0.02062 0.05114 -0.01135 -499.07097 -934.44063 220.75635 0.00080 0.00000 0.00000 0.00000 - C 6.55437 2.47351 -0.15905 -0.05090 -0.02824 -0.01430 -361.94920 172.89920 114.12269 -0.00133 0.00000 0.00000 0.00000 - C 4.39853 3.67517 -0.21198 -0.01073 -0.02372 0.01903 612.61577 1102.62237 -630.36667 0.00044 0.00000 0.00000 0.00000 - C 5.80331 3.68200 -0.21378 0.01805 0.00498 -0.00369 -1161.21206 -735.59800 -706.68527 0.00499 0.00000 0.00000 0.00000 - C 4.85021 2.50528 9.89288 -0.02625 0.02475 0.00188 585.95220 -442.20058 604.96628 0.01055 0.00000 0.00000 0.00000 - C 7.69445 2.48645 10.35109 -0.00874 -0.00395 0.00653 818.42436 752.69150 -415.04470 -0.00449 0.00000 0.00000 0.00000 - C 5.57725 3.74517 10.04928 -0.03376 0.00286 0.00010 542.87853 -192.27904 661.83742 -0.02226 0.00000 0.00000 0.00000 - C 6.96264 3.71309 10.34946 0.00002 -0.00086 -0.01448 734.32788 -270.45084 -636.29333 0.01463 0.00000 0.00000 0.00000 -32 -time= 128.000 (fs) Energy= -186.51930 (Hartree) Temperature= 482.511 (Given Temp.= 971.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.54844 -0.00420 -0.08130 -0.05200 -0.04977 -0.01478 230.22664 125.80583 -792.65980 0.00282 0.00000 0.00000 0.00000 - C 2.29573 -0.11440 0.00282 -0.03829 0.03842 0.00426 -341.42814 -236.91026 -331.63239 0.00599 0.00000 0.00000 0.00000 - C 0.12752 1.16103 -0.13463 0.03205 0.05461 0.02044 -89.77319 -501.82079 947.10023 0.00323 0.00000 0.00000 0.00000 - C 1.58563 1.13447 -0.02747 -0.02787 0.00825 -0.01278 -359.57104 -230.81608 -28.57745 -0.00833 0.00000 0.00000 0.00000 - C 0.58931 0.03692 10.36505 -0.01188 0.02005 -0.01386 187.32164 -666.88738 -651.95708 0.00403 0.00000 0.00000 0.00000 - C 3.41993 0.00970 9.84278 -0.02082 0.01149 0.00289 1074.54830 398.67126 311.84256 0.02515 0.00000 0.00000 0.00000 - C 1.25404 1.27179 10.13990 0.02425 0.00090 0.01565 -732.14612 -597.59071 -292.98520 0.00232 0.00000 0.00000 0.00000 - C 2.66377 1.21185 9.87847 0.01584 0.03152 0.00190 -481.65331 -91.07275 544.89518 -0.00235 0.00000 0.00000 0.00000 - C -0.59672 2.44973 -0.11718 0.04027 -0.02775 0.00269 -74.05383 493.19115 -45.61310 -0.00535 0.00000 0.00000 0.00000 - C 2.23317 2.38946 -0.10985 0.02334 -0.00703 0.02843 -168.73442 -229.31594 -439.01133 -0.00817 0.00000 0.00000 0.00000 - C 0.14611 3.64173 0.00359 -0.03911 0.02401 -0.00725 -589.62752 -768.86655 -614.46802 0.00599 0.00000 0.00000 0.00000 - C 1.51657 3.61942 0.06616 0.04953 -0.01494 -0.02408 -177.22917 662.49338 672.70329 0.00584 0.00000 0.00000 0.00000 - C 0.61932 2.52889 10.37228 -0.01434 -0.01262 -0.02619 128.56810 114.84103 1566.06882 -0.00864 0.00000 0.00000 0.00000 - C 3.41036 2.44047 9.77093 -0.01125 0.03287 0.02408 985.45106 -276.10864 -711.13309 -0.02418 0.00000 0.00000 0.00000 - C 1.32555 3.77090 10.24337 -0.00108 -0.03388 -0.00485 -39.69362 171.28775 -351.82878 0.00464 0.00000 0.00000 0.00000 - C 2.72000 3.72317 9.92237 -0.00650 -0.03454 0.00142 -952.03234 570.85297 132.61638 -0.00126 0.00000 0.00000 0.00000 - C 3.67588 -0.04525 -0.07646 0.03727 0.01891 -0.01604 -714.66301 -106.69075 174.48624 -0.00356 0.00000 0.00000 0.00000 - C 6.50066 0.01364 -0.26120 0.02929 -0.03480 0.02025 3.66444 659.27328 828.67063 -0.01397 0.00000 0.00000 0.00000 - C 4.40788 1.24536 -0.15802 -0.02807 -0.06221 0.00019 868.67096 -157.42989 413.50874 0.00710 0.00000 0.00000 0.00000 - C 5.80054 1.20765 -0.24933 0.02710 0.03983 0.00883 -630.16019 434.37527 -501.23365 0.00484 0.00000 0.00000 0.00000 - C 4.80641 0.07869 9.92583 0.04174 -0.04021 0.00874 -630.05265 245.23408 -1223.56452 -0.00133 0.00000 0.00000 0.00000 - C 7.67470 0.02733 10.41416 -0.00493 0.00286 -0.00752 1628.15774 301.10298 616.44648 0.00367 0.00000 0.00000 0.00000 - C 5.48642 1.29858 10.05667 0.06625 -0.02876 0.00163 147.96190 -251.28323 323.66407 0.01861 0.00000 0.00000 0.00000 - C 6.95229 1.24763 10.27777 -0.00028 0.01921 0.00234 7.01940 371.55452 304.72369 -0.02477 0.00000 0.00000 0.00000 - C 3.67961 2.40022 -0.11436 -0.01160 0.05847 -0.01335 -582.72847 -720.55003 173.16223 -0.00336 0.00000 0.00000 0.00000 - C 6.54866 2.47407 -0.15850 -0.04700 -0.02790 -0.01619 -571.01396 55.79224 54.68292 -0.00280 0.00000 0.00000 0.00000 - C 4.40419 3.68519 -0.21748 -0.02955 -0.03736 0.02073 566.49716 1001.41340 -549.98288 0.00265 0.00000 0.00000 0.00000 - C 5.79248 3.67487 -0.22098 0.03480 0.01936 -0.00145 -1083.26664 -712.86185 -719.88983 0.00709 0.00000 0.00000 0.00000 - C 4.85497 2.50189 9.89899 -0.02630 0.02857 0.00085 475.80708 -338.71935 610.87752 0.01489 0.00000 0.00000 0.00000 - C 7.70224 2.49379 10.34722 -0.01481 -0.01179 0.00882 779.87996 734.16115 -386.90175 0.00050 0.00000 0.00000 0.00000 - C 5.58127 3.74337 10.05588 -0.03540 0.00472 -0.00383 401.85409 -179.92169 660.24221 -0.02653 0.00000 0.00000 0.00000 - C 6.96996 3.71036 10.34252 -0.00049 0.00955 -0.01153 732.19914 -273.20441 -694.25234 0.01525 0.00000 0.00000 0.00000 -32 -time= 129.000 (fs) Energy= -186.51245 (Hartree) Temperature= 439.714 (Given Temp.= 970.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.54828 -0.00500 -0.08985 -0.05582 -0.05138 -0.01112 15.41925 -79.94835 -855.24494 0.00384 0.00000 0.00000 0.00000 - C 2.29073 -0.11518 -0.00033 -0.03598 0.04084 0.00558 -500.46668 -78.32964 -314.64305 0.00817 0.00000 0.00000 0.00000 - C 0.12795 1.15826 -0.12430 0.03040 0.05852 0.01700 42.69271 -276.69338 1033.24766 0.00389 0.00000 0.00000 0.00000 - C 1.58088 1.13250 -0.02829 -0.02550 0.01013 -0.01192 -475.54749 -197.08134 -81.57840 -0.00734 0.00000 0.00000 0.00000 - C 0.59069 0.03107 10.35795 -0.01015 0.02564 -0.01171 138.45025 -585.07290 -710.47379 0.01150 0.00000 0.00000 0.00000 - C 3.42983 0.01417 9.84603 -0.04243 0.00635 0.00177 990.21284 446.89727 324.30560 0.02808 0.00000 0.00000 0.00000 - C 1.24771 1.26584 10.13761 0.02983 0.00804 0.01749 -633.07906 -594.88754 -228.79735 -0.00053 0.00000 0.00000 0.00000 - C 2.65960 1.21224 9.88400 0.02346 0.03255 -0.00106 -416.94893 39.21557 553.63240 -0.00275 0.00000 0.00000 0.00000 - C -0.59579 2.45352 -0.11753 0.02980 -0.03749 0.00285 92.45954 379.19957 -34.61038 -0.00708 0.00000 0.00000 0.00000 - C 2.23245 2.38687 -0.11307 0.02015 -0.00357 0.03058 -72.45491 -258.82201 -322.18393 -0.00882 0.00000 0.00000 0.00000 - C 0.13859 3.63502 -0.00287 -0.02697 0.03418 -0.00540 -752.52856 -670.85495 -645.60357 0.00825 0.00000 0.00000 0.00000 - C 1.51684 3.62544 0.07190 0.04247 -0.02552 -0.02733 27.40516 601.81364 574.18238 0.00216 0.00000 0.00000 0.00000 - C 0.62001 2.52951 10.38689 -0.01078 -0.01599 -0.03166 69.42187 62.82372 1460.35310 -0.01204 0.00000 0.00000 0.00000 - C 3.41977 2.43906 9.76480 -0.02478 0.03577 0.02814 940.56114 -140.57824 -612.78323 -0.02682 0.00000 0.00000 0.00000 - C 1.32511 3.77121 10.23965 -0.00103 -0.03857 -0.00237 -44.23750 31.38838 -372.57548 0.00728 0.00000 0.00000 0.00000 - C 2.71019 3.72745 9.92376 0.01159 -0.03619 -0.00216 -980.61227 428.89601 138.64698 -0.00530 0.00000 0.00000 0.00000 - C 3.67026 -0.04554 -0.07538 0.04389 0.02012 -0.01684 -561.68761 -28.64412 108.35558 -0.00489 0.00000 0.00000 0.00000 - C 6.50190 0.01881 -0.25206 0.02414 -0.03981 0.01515 124.84348 516.38602 913.85397 -0.01876 0.00000 0.00000 0.00000 - C 4.41542 1.24121 -0.15387 -0.04646 -0.05520 -0.00024 753.97960 -415.12428 414.94720 0.00880 0.00000 0.00000 0.00000 - C 5.79535 1.21365 -0.25399 0.03796 0.03175 0.01125 -519.13892 599.95342 -465.59663 0.00905 0.00000 0.00000 0.00000 - C 4.80182 0.07948 9.91393 0.05722 -0.04179 0.01476 -458.43272 79.26253 -1189.58489 0.00033 0.00000 0.00000 0.00000 - C 7.69080 0.03047 10.42003 -0.02279 0.00064 -0.01083 1610.56788 313.43606 586.35103 0.00145 0.00000 0.00000 0.00000 - C 5.49064 1.29488 10.05998 0.06394 -0.02642 -0.00003 422.35569 -370.74187 330.92382 0.01834 0.00000 0.00000 0.00000 - C 6.95234 1.25215 10.28092 0.00760 0.01420 0.00294 5.86647 451.68910 314.86829 -0.02873 0.00000 0.00000 0.00000 - C 3.67330 2.39542 -0.11318 -0.00170 0.06020 -0.01497 -631.77829 -479.86331 118.14689 -0.00727 0.00000 0.00000 0.00000 - C 6.54099 2.47347 -0.15863 -0.03935 -0.02622 -0.01771 -766.51014 -59.56140 -12.28232 -0.00433 0.00000 0.00000 0.00000 - C 4.40864 3.69367 -0.22213 -0.04630 -0.04763 0.02192 445.18182 848.52621 -465.20388 0.00520 0.00000 0.00000 0.00000 - C 5.78307 3.66853 -0.22825 0.04933 0.03104 0.00099 -941.15264 -633.98929 -727.17565 0.00911 0.00000 0.00000 0.00000 - C 4.85864 2.49968 9.90515 -0.02436 0.02918 0.00025 367.75822 -221.07791 615.40661 0.01812 0.00000 0.00000 0.00000 - C 7.70944 2.50066 10.34371 -0.02039 -0.01865 0.01081 719.92847 686.64390 -351.14543 0.00566 0.00000 0.00000 0.00000 - C 5.58383 3.74176 10.06234 -0.03514 0.00578 -0.00746 256.03932 -160.70979 645.47687 -0.02962 0.00000 0.00000 0.00000 - C 6.97727 3.70802 10.33509 -0.00171 0.01944 -0.00851 731.43200 -234.15105 -743.21544 0.01501 0.00000 0.00000 0.00000 -32 -time= 130.000 (fs) Energy= -186.50661 (Hartree) Temperature= 402.327 (Given Temp.= 969.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.55044 -0.00793 -0.09892 -0.05534 -0.04770 -0.00730 -216.06447 -293.63524 -907.22541 0.00419 0.00000 0.00000 0.00000 - C 2.28419 -0.11427 -0.00326 -0.03058 0.04170 0.00643 -653.16446 90.58351 -293.66606 0.00977 0.00000 0.00000 0.00000 - C 0.12964 1.15791 -0.11319 0.02515 0.05683 0.01329 169.07227 -35.80732 1110.81414 0.00358 0.00000 0.00000 0.00000 - C 1.57503 1.13094 -0.02961 -0.02208 0.01238 -0.01065 -584.58617 -156.37790 -131.61696 -0.00536 0.00000 0.00000 0.00000 - C 0.59167 0.02624 10.35031 -0.00687 0.02914 -0.00964 97.28167 -482.67839 -763.91793 0.01836 0.00000 0.00000 0.00000 - C 3.43804 0.01894 9.84937 -0.06071 0.00136 0.00086 820.94738 476.31578 333.82848 0.02967 0.00000 0.00000 0.00000 - C 1.24257 1.26018 10.13604 0.03467 0.01496 0.01905 -513.65987 -565.58166 -157.82031 -0.00305 0.00000 0.00000 0.00000 - C 2.65638 1.21399 9.88953 0.03005 0.03234 -0.00366 -322.47982 174.52915 552.99571 -0.00304 0.00000 0.00000 0.00000 - C -0.59363 2.45578 -0.11776 0.01743 -0.04568 0.00303 216.68853 226.26352 -23.04692 -0.00826 0.00000 0.00000 0.00000 - C 2.23255 2.38412 -0.11505 0.01643 0.00047 0.03211 10.65078 -275.37899 -197.54984 -0.00890 0.00000 0.00000 0.00000 - C 0.12989 3.62969 -0.00959 -0.01284 0.04246 -0.00353 -869.57522 -533.61901 -672.44162 0.01061 0.00000 0.00000 0.00000 - C 1.51888 3.63044 0.07654 0.03271 -0.03414 -0.03009 203.75534 500.05537 464.68931 -0.00181 0.00000 0.00000 0.00000 - C 0.62026 2.52948 10.40028 -0.00724 -0.01901 -0.03664 25.14569 -3.08633 1338.94884 -0.01509 0.00000 0.00000 0.00000 - C 3.42821 2.43913 9.75980 -0.03624 0.03705 0.03166 844.17599 6.87073 -500.24486 -0.02835 0.00000 0.00000 0.00000 - C 1.32462 3.76993 10.23580 -0.00212 -0.04141 0.00009 -48.84330 -128.42449 -384.98554 0.00929 0.00000 0.00000 0.00000 - C 2.70080 3.73027 9.92506 0.02841 -0.03562 -0.00539 -939.24617 281.69745 130.60971 -0.00824 0.00000 0.00000 0.00000 - C 3.66643 -0.04499 -0.07498 0.04646 0.02016 -0.01708 -383.45622 54.63576 39.20868 -0.00584 0.00000 0.00000 0.00000 - C 6.50416 0.02235 -0.24224 0.01827 -0.04203 0.00968 225.80900 354.76344 982.90924 -0.02226 0.00000 0.00000 0.00000 - C 4.42109 1.23474 -0.14970 -0.06159 -0.04495 -0.00090 566.34715 -646.96759 416.78095 0.00951 0.00000 0.00000 0.00000 - C 5.79170 1.22101 -0.25821 0.04550 0.02100 0.01350 -365.22325 735.78148 -422.13321 0.01260 0.00000 0.00000 0.00000 - C 4.79958 0.07855 9.90257 0.06934 -0.04147 0.02018 -224.17313 -93.54992 -1136.46768 0.00175 0.00000 0.00000 0.00000 - C 7.70607 0.03365 10.42548 -0.03991 -0.00135 -0.01405 1526.98011 318.21727 545.40074 -0.00066 0.00000 0.00000 0.00000 - C 5.49754 1.29005 10.06331 0.05842 -0.02163 -0.00212 690.46874 -482.85517 333.03613 0.01731 0.00000 0.00000 0.00000 - C 6.95272 1.25729 10.28421 0.01515 0.00882 0.00348 37.43554 513.70034 329.21316 -0.03133 0.00000 0.00000 0.00000 - C 3.66686 2.39308 -0.11261 0.00837 0.05753 -0.01607 -643.15750 -233.38415 56.84270 -0.01063 0.00000 0.00000 0.00000 - C 6.53164 2.47178 -0.15949 -0.02866 -0.02311 -0.01881 -935.01621 -168.75701 -85.84715 -0.00544 0.00000 0.00000 0.00000 - C 4.41121 3.70024 -0.22591 -0.05921 -0.05479 0.02258 256.11760 656.71106 -377.46771 0.00764 0.00000 0.00000 0.00000 - C 5.77564 3.66344 -0.23553 0.05998 0.03984 0.00352 -742.94903 -509.52063 -728.06854 0.01059 0.00000 0.00000 0.00000 - C 4.86134 2.49866 9.91135 -0.02087 0.02667 -0.00002 269.20065 -101.51708 620.61493 0.02010 0.00000 0.00000 0.00000 - C 7.71585 2.50680 10.34062 -0.02528 -0.02414 0.01253 640.22280 613.96163 -308.69589 0.01066 0.00000 0.00000 0.00000 - C 5.58495 3.74039 10.06853 -0.03301 0.00620 -0.01075 111.99408 -137.83249 618.91080 -0.03134 0.00000 0.00000 0.00000 - C 6.98457 3.70647 10.32725 -0.00373 0.02801 -0.00543 729.30149 -155.11311 -783.60791 0.01394 0.00000 0.00000 0.00000 -32 -time= 131.000 (fs) Energy= -186.50319 (Hartree) Temperature= 380.430 (Given Temp.= 968.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.55493 -0.01289 -0.10841 -0.05052 -0.03912 -0.00317 -448.94236 -495.63775 -948.71174 0.00401 0.00000 0.00000 0.00000 - C 2.27631 -0.11162 -0.00597 -0.02256 0.04067 0.00687 -788.41487 265.17739 -270.49586 0.01062 0.00000 0.00000 0.00000 - C 0.13239 1.15991 -0.10139 0.01635 0.05000 0.00919 275.76588 200.16541 1179.74090 0.00238 0.00000 0.00000 0.00000 - C 1.56819 1.12987 -0.03138 -0.01746 0.01491 -0.00902 -683.63977 -106.78769 -177.51343 -0.00239 0.00000 0.00000 0.00000 - C 0.59237 0.02256 10.34218 -0.00240 0.03030 -0.00766 69.87394 -367.36795 -813.36229 0.02424 0.00000 0.00000 0.00000 - C 3.44383 0.02381 9.85278 -0.07314 -0.00310 0.00007 578.47465 487.82971 341.51049 0.02972 0.00000 0.00000 0.00000 - C 1.23882 1.25508 10.13523 0.03876 0.02123 0.02022 -375.72915 -510.28415 -80.51188 -0.00507 0.00000 0.00000 0.00000 - C 2.65437 1.21710 9.89498 0.03508 0.03106 -0.00585 -201.45038 311.22569 544.56437 -0.00309 0.00000 0.00000 0.00000 - C -0.59071 2.45617 -0.11786 0.00476 -0.05148 0.00331 291.83296 39.01487 -10.70200 -0.00902 0.00000 0.00000 0.00000 - C 2.23334 2.38135 -0.11571 0.01232 0.00477 0.03293 79.13342 -276.80067 -66.40447 -0.00844 0.00000 0.00000 0.00000 - C 0.12056 3.62605 -0.01655 0.00158 0.04787 -0.00173 -933.66632 -363.52933 -695.37957 0.01281 0.00000 0.00000 0.00000 - C 1.52230 3.63408 0.08000 0.02155 -0.04019 -0.03234 342.32058 364.19212 345.24955 -0.00575 0.00000 0.00000 0.00000 - C 0.62021 2.52866 10.41230 -0.00403 -0.02146 -0.04098 -4.67407 -82.20385 1202.97179 -0.01755 0.00000 0.00000 0.00000 - C 3.43525 2.44074 9.75605 -0.04499 0.03697 0.03462 703.79720 161.08934 -374.64989 -0.02890 0.00000 0.00000 0.00000 - C 1.32403 3.76690 10.23190 -0.00406 -0.04202 0.00238 -58.27032 -302.23001 -389.31120 0.01059 0.00000 0.00000 0.00000 - C 2.69247 3.73164 9.92616 0.04294 -0.03342 -0.00804 -832.58167 136.97595 109.82277 -0.00986 0.00000 0.00000 0.00000 - C 3.66448 -0.04360 -0.07530 0.04472 0.01903 -0.01676 -194.89579 139.16744 -31.33670 -0.00619 0.00000 0.00000 0.00000 - C 6.50721 0.02420 -0.23188 0.01176 -0.04183 0.00394 304.56816 184.30227 1035.26360 -0.02416 0.00000 0.00000 0.00000 - C 4.42426 1.22632 -0.14552 -0.07132 -0.03241 -0.00197 317.09648 -841.87613 418.17438 0.00919 0.00000 0.00000 0.00000 - C 5.78989 1.22933 -0.26192 0.04812 0.00798 0.01572 -180.44710 832.18643 -371.12640 0.01520 0.00000 0.00000 0.00000 - C 4.80020 0.07587 9.89190 0.07623 -0.03944 0.02485 61.53192 -267.18669 -1066.47220 0.00255 0.00000 0.00000 0.00000 - C 7.71987 0.03682 10.43042 -0.05522 -0.00302 -0.01703 1379.68972 316.52892 493.66693 -0.00247 0.00000 0.00000 0.00000 - C 5.50696 1.28426 10.06660 0.05010 -0.01491 -0.00450 941.95194 -578.76227 328.33870 0.01579 0.00000 0.00000 0.00000 - C 6.95373 1.26285 10.28769 0.02205 0.00333 0.00391 100.92520 556.70185 347.76566 -0.03247 0.00000 0.00000 0.00000 - C 3.66070 2.39311 -0.11270 0.01777 0.05160 -0.01662 -616.26323 3.10334 -9.29573 -0.01316 0.00000 0.00000 0.00000 - C 6.52098 2.46911 -0.16114 -0.01567 -0.01842 -0.01942 -1065.71083 -266.95239 -165.12282 -0.00568 0.00000 0.00000 0.00000 - C 4.41134 3.70461 -0.22879 -0.06668 -0.05916 0.02274 12.94017 436.88613 -288.15581 0.00951 0.00000 0.00000 0.00000 - C 5.77061 3.65994 -0.24276 0.06531 0.04575 0.00610 -502.58426 -350.02417 -722.32855 0.01105 0.00000 0.00000 0.00000 - C 4.86319 2.49875 9.91763 -0.01638 0.02154 -0.00012 185.69581 8.20162 628.15488 0.02078 0.00000 0.00000 0.00000 - C 7.72127 2.51201 10.33802 -0.02919 -0.02794 0.01396 542.90153 521.09070 -260.36365 0.01517 0.00000 0.00000 0.00000 - C 5.58471 3.73925 10.07434 -0.02912 0.00617 -0.01361 -23.95166 -113.73211 581.82564 -0.03154 0.00000 0.00000 0.00000 - C 6.99179 3.70606 10.31909 -0.00644 0.03467 -0.00237 722.72223 -40.46402 -815.80548 0.01209 0.00000 0.00000 0.00000 -32 -time= 132.000 (fs) Energy= -186.50295 (Hartree) Temperature= 381.633 (Given Temp.= 967.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.56161 -0.01957 -0.11820 -0.04168 -0.02687 0.00127 -667.79205 -667.70395 -978.93366 0.00357 0.00000 0.00000 0.00000 - C 2.26734 -0.10723 -0.00844 -0.01270 0.03753 0.00694 -896.68687 439.60707 -246.62409 0.01058 0.00000 0.00000 0.00000 - C 0.13588 1.16403 -0.08900 0.00457 0.03911 0.00457 348.88870 412.32729 1239.31721 0.00057 0.00000 0.00000 0.00000 - C 1.56051 1.12941 -0.03356 -0.01162 0.01769 -0.00705 -768.76891 -46.48067 -218.27331 0.00147 0.00000 0.00000 0.00000 - C 0.59298 0.02009 10.33358 0.00267 0.02911 -0.00571 61.08943 -247.54641 -859.88075 0.02875 0.00000 0.00000 0.00000 - C 3.44666 0.02865 9.85626 -0.07793 -0.00688 -0.00069 283.72176 483.65532 347.98371 0.02811 0.00000 0.00000 0.00000 - C 1.23661 1.25077 10.13525 0.04202 0.02655 0.02101 -220.80097 -430.85501 2.42922 -0.00644 0.00000 0.00000 0.00000 - C 2.65378 1.22157 9.90028 0.03814 0.02870 -0.00754 -58.76870 446.39585 529.99322 -0.00279 0.00000 0.00000 0.00000 - C -0.58754 2.45442 -0.11783 -0.00678 -0.05384 0.00372 316.90628 -175.05227 2.96821 -0.00950 0.00000 0.00000 0.00000 - C 2.23466 2.37873 -0.11501 0.00796 0.00910 0.03303 131.92377 -261.86105 69.83170 -0.00748 0.00000 0.00000 0.00000 - C 0.11112 3.62435 -0.02370 0.01478 0.04943 -0.00014 -943.85413 -170.33047 -715.04129 0.01452 0.00000 0.00000 0.00000 - C 1.52668 3.63611 0.08216 0.01015 -0.04315 -0.03408 438.35659 203.09481 216.56909 -0.00940 0.00000 0.00000 0.00000 - C 0.62000 2.52693 10.42284 -0.00139 -0.02316 -0.04458 -21.58906 -173.20945 1053.67787 -0.01922 0.00000 0.00000 0.00000 - C 3.44054 2.44392 9.75368 -0.05049 0.03564 0.03703 528.71349 318.21429 -236.88849 -0.02858 0.00000 0.00000 0.00000 - C 1.32327 3.76208 10.22804 -0.00635 -0.04026 0.00432 -76.29813 -482.94852 -386.33833 0.01114 0.00000 0.00000 0.00000 - C 2.68579 3.73164 9.92694 0.05410 -0.02994 -0.00998 -668.43822 0.00659 78.30566 -0.01009 0.00000 0.00000 0.00000 - C 3.66436 -0.04139 -0.07632 0.03867 0.01665 -0.01591 -11.87672 221.04325 -101.76054 -0.00573 0.00000 0.00000 0.00000 - C 6.51080 0.02433 -0.22118 0.00460 -0.03970 -0.00192 359.05883 13.09855 1070.33388 -0.02440 0.00000 0.00000 0.00000 - C 4.42451 1.21640 -0.14134 -0.07413 -0.01820 -0.00362 25.22608 -992.16648 417.49990 0.00793 0.00000 0.00000 0.00000 - C 5.79006 1.23813 -0.26504 0.04476 -0.00696 0.01792 17.01111 880.41515 -312.15022 0.01669 0.00000 0.00000 0.00000 - C 4.80400 0.07151 9.88208 0.07651 -0.03585 0.02881 380.60067 -436.50451 -981.89330 0.00249 0.00000 0.00000 0.00000 - C 7.73161 0.03991 10.43473 -0.06761 -0.00432 -0.01976 1174.06823 309.63405 431.54160 -0.00382 0.00000 0.00000 0.00000 - C 5.51864 1.27775 10.06975 0.03949 -0.00701 -0.00701 1167.84230 -651.34537 315.51544 0.01400 0.00000 0.00000 0.00000 - C 6.95567 1.26866 10.29139 0.02785 -0.00195 0.00419 194.68345 580.60350 370.36948 -0.03207 0.00000 0.00000 0.00000 - C 3.65517 2.39530 -0.11349 0.02568 0.04340 -0.01657 -553.22149 218.42457 -78.74019 -0.01471 0.00000 0.00000 0.00000 - C 6.50948 2.46563 -0.16363 -0.00120 -0.01211 -0.01953 -1150.25062 -348.56495 -249.05162 -0.00468 0.00000 0.00000 0.00000 - C 4.40868 3.70659 -0.23077 -0.06762 -0.06095 0.02232 -265.03458 197.93303 -198.40123 0.01044 0.00000 0.00000 0.00000 - C 5.76822 3.65828 -0.24985 0.06459 0.04880 0.00868 -239.17423 -165.45904 -709.81299 0.01014 0.00000 0.00000 0.00000 - C 4.86440 2.49973 9.92402 -0.01152 0.01451 -0.00019 120.69296 98.23118 638.96827 0.02013 0.00000 0.00000 0.00000 - C 7.72558 2.51615 10.33595 -0.03201 -0.02979 0.01518 430.85407 413.90644 -206.73852 0.01888 0.00000 0.00000 0.00000 - C 5.58325 3.73835 10.07970 -0.02371 0.00575 -0.01607 -145.89813 -90.01322 535.53121 -0.03007 0.00000 0.00000 0.00000 - C 6.99888 3.70710 10.31069 -0.00963 0.03891 0.00062 708.81507 103.45042 -840.30713 0.00959 0.00000 0.00000 0.00000 -32 -time= 133.000 (fs) Energy= -186.50568 (Hartree) Temperature= 408.813 (Given Temp.= 966.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.57019 -0.02753 -0.12817 -0.02957 -0.01250 0.00616 -857.96635 -795.86717 -996.65670 0.00321 0.00000 0.00000 0.00000 - C 2.25763 -0.10116 -0.01067 -0.00192 0.03214 0.00676 -971.02556 607.01225 -223.32415 0.00958 0.00000 0.00000 0.00000 - C 0.13964 1.16989 -0.07612 -0.00920 0.02571 -0.00054 376.21039 585.69654 1287.83110 -0.00148 0.00000 0.00000 0.00000 - C 1.55215 1.12967 -0.03609 -0.00453 0.02051 -0.00480 -835.55872 26.42890 -252.84393 0.00595 0.00000 0.00000 0.00000 - C 0.59371 0.01877 10.32454 0.00765 0.02579 -0.00376 73.66706 -131.60793 -903.97477 0.03159 0.00000 0.00000 0.00000 - C 3.44631 0.03331 9.85980 -0.07452 -0.00991 -0.00159 -35.60249 466.32301 353.41157 0.02481 0.00000 0.00000 0.00000 - C 1.23611 1.24747 10.13616 0.04436 0.03048 0.02134 -50.26675 -329.96666 90.49377 -0.00704 0.00000 0.00000 0.00000 - C 2.65477 1.22734 9.90539 0.03905 0.02535 -0.00870 99.36823 577.01194 511.06140 -0.00211 0.00000 0.00000 0.00000 - C -0.58458 2.45038 -0.11765 -0.01625 -0.05180 0.00423 296.00192 -404.42363 18.70412 -0.00992 0.00000 0.00000 0.00000 - C 2.23635 2.37643 -0.11291 0.00355 0.01316 0.03234 168.32285 -229.97256 209.74179 -0.00611 0.00000 0.00000 0.00000 - C 0.10207 3.62467 -0.03102 0.02571 0.04630 0.00121 -904.36016 32.43985 -732.42485 0.01540 0.00000 0.00000 0.00000 - C 1.53160 3.63639 0.08295 -0.00065 -0.04262 -0.03524 491.15211 27.37825 79.20119 -0.01256 0.00000 0.00000 0.00000 - C 0.61972 2.52419 10.43176 0.00045 -0.02395 -0.04739 -27.94017 -274.16843 892.17084 -0.01993 0.00000 0.00000 0.00000 - C 3.44384 2.44867 9.75281 -0.05230 0.03318 0.03878 329.94852 474.83616 -87.48455 -0.02745 0.00000 0.00000 0.00000 - C 1.32223 3.75545 10.22427 -0.00839 -0.03614 0.00580 -104.67840 -662.76404 -377.27558 0.01098 0.00000 0.00000 0.00000 - C 2.68121 3.73039 9.92733 0.06112 -0.02542 -0.01102 -457.93678 -125.25140 38.51888 -0.00902 0.00000 0.00000 0.00000 - C 3.66585 -0.03843 -0.07802 0.02872 0.01281 -0.01460 149.61461 295.93420 -170.63572 -0.00434 0.00000 0.00000 0.00000 - C 6.51467 0.02280 -0.21030 -0.00320 -0.03586 -0.00782 386.78484 -152.68125 1087.67268 -0.02304 0.00000 0.00000 0.00000 - C 4.42167 1.20548 -0.13722 -0.06952 -0.00277 -0.00589 -284.30723 -1091.75790 412.31612 0.00594 0.00000 0.00000 0.00000 - C 5.79211 1.24686 -0.26749 0.03539 -0.02334 0.02008 204.62812 872.12207 -244.47593 0.01701 0.00000 0.00000 0.00000 - C 4.81110 0.06554 9.87324 0.06984 -0.03061 0.03207 709.63054 -596.77042 -884.47228 0.00156 0.00000 0.00000 0.00000 - C 7.74080 0.04290 10.43833 -0.07608 -0.00518 -0.02224 918.95344 298.86965 359.17975 -0.00463 0.00000 0.00000 0.00000 - C 5.53225 1.27079 10.07269 0.02722 0.00131 -0.00950 1360.62490 -696.05238 293.75046 0.01206 0.00000 0.00000 0.00000 - C 6.95883 1.27452 10.29536 0.03218 -0.00695 0.00432 315.75296 586.15988 396.73693 -0.03015 0.00000 0.00000 0.00000 - C 3.65058 2.39935 -0.11499 0.03146 0.03362 -0.01588 -458.89368 405.16674 -149.83034 -0.01528 0.00000 0.00000 0.00000 - C 6.49766 2.46155 -0.16699 0.01405 -0.00419 -0.01906 -1182.45960 -407.47499 -336.52343 -0.00230 0.00000 0.00000 0.00000 - C 4.40314 3.70606 -0.23187 -0.06178 -0.06022 0.02135 -554.18362 -52.37011 -109.61917 0.01019 0.00000 0.00000 0.00000 - C 5.76848 3.65863 -0.25675 0.05776 0.04900 0.01123 25.34007 34.80304 -690.18379 0.00774 0.00000 0.00000 0.00000 - C 4.86515 2.50134 9.93056 -0.00689 0.00637 -0.00038 75.34708 161.26806 653.36158 0.01816 0.00000 0.00000 0.00000 - C 7.72865 2.51914 10.33447 -0.03345 -0.02955 0.01615 307.12182 299.05647 -148.01662 0.02153 0.00000 0.00000 0.00000 - C 5.58077 3.73767 10.08451 -0.01698 0.00488 -0.01807 -248.56421 -68.06639 481.05679 -0.02689 0.00000 0.00000 0.00000 - C 7.00574 3.70979 10.30212 -0.01309 0.04033 0.00359 685.27426 268.68824 -857.46715 0.00653 0.00000 0.00000 0.00000 -32 -time= 134.000 (fs) Energy= -186.51016 (Hartree) Temperature= 458.685 (Given Temp.= 965.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.58026 -0.03624 -0.13816 -0.01504 0.00237 0.01136 -1006.97866 -871.44036 -999.65641 0.00316 0.00000 0.00000 0.00000 - C 2.24756 -0.09356 -0.01268 0.00883 0.02450 0.00635 -1007.34279 759.48656 -201.34145 0.00763 0.00000 0.00000 0.00000 - C 0.14313 1.17699 -0.06289 -0.02364 0.01124 -0.00602 348.53191 710.55941 1323.14679 -0.00335 0.00000 0.00000 0.00000 - C 1.54336 1.13080 -0.03889 0.00349 0.02317 -0.00234 -878.86918 113.24554 -280.17863 0.01066 0.00000 0.00000 0.00000 - C 0.59479 0.01850 10.31508 0.01162 0.02079 -0.00166 107.87002 -27.23967 -945.87104 0.03251 0.00000 0.00000 0.00000 - C 3.44282 0.03770 9.86337 -0.06364 -0.01236 -0.00277 -349.23111 438.34006 357.14371 0.01996 0.00000 0.00000 0.00000 - C 1.23745 1.24535 10.13799 0.04561 0.03269 0.02126 134.33949 -211.67535 182.76941 -0.00684 0.00000 0.00000 0.00000 - C 2.65743 1.23434 9.91029 0.03775 0.02110 -0.00933 266.02797 700.11442 489.57569 -0.00109 0.00000 0.00000 0.00000 - C -0.58222 2.44404 -0.11727 -0.02315 -0.04486 0.00480 236.42907 -633.44864 37.13566 -0.01036 0.00000 0.00000 0.00000 - C 2.23823 2.37462 -0.10940 -0.00066 0.01668 0.03090 188.09334 -181.43123 351.65021 -0.00442 0.00000 0.00000 0.00000 - C 0.09385 3.62695 -0.03851 0.03386 0.03832 0.00228 -822.82785 227.62363 -748.50829 0.01522 0.00000 0.00000 0.00000 - C 1.53662 3.63488 0.08229 -0.01029 -0.03840 -0.03578 502.67217 -150.61172 -66.15859 -0.01512 0.00000 0.00000 0.00000 - C 0.61945 2.52036 10.43896 0.00133 -0.02369 -0.04935 -26.88788 -382.59648 719.46504 -0.01960 0.00000 0.00000 0.00000 - C 3.44504 2.45495 9.75354 -0.05017 0.02957 0.03991 120.11734 627.84344 72.77353 -0.02551 0.00000 0.00000 0.00000 - C 1.32080 3.74711 10.22063 -0.00948 -0.02979 0.00662 -142.95393 -833.59376 -363.77656 0.01018 0.00000 0.00000 0.00000 - C 2.67906 3.72803 9.92726 0.06337 -0.01995 -0.01106 -214.89497 -235.51179 -6.44535 -0.00687 0.00000 0.00000 0.00000 - C 3.66860 -0.03485 -0.08039 0.01558 0.00728 -0.01287 274.40690 358.26762 -236.70295 -0.00204 0.00000 0.00000 0.00000 - C 6.51851 0.01973 -0.19944 -0.01162 -0.03060 -0.01357 384.56386 -307.51240 1086.62986 -0.02028 0.00000 0.00000 0.00000 - C 4.41582 1.19413 -0.13322 -0.05812 0.01359 -0.00870 -584.19919 -1135.11045 399.75426 0.00356 0.00000 0.00000 0.00000 - C 5.79570 1.25485 -0.26916 0.02105 -0.04047 0.02216 359.00921 799.58082 -167.20603 0.01623 0.00000 0.00000 0.00000 - C 4.82133 0.05812 9.86548 0.05703 -0.02354 0.03473 1023.17853 -742.51627 -775.52198 -0.00005 0.00000 0.00000 0.00000 - C 7.74707 0.04576 10.44109 -0.07970 -0.00558 -0.02445 626.50330 285.85681 276.46486 -0.00486 0.00000 0.00000 0.00000 - C 5.54739 1.26368 10.07532 0.01390 0.00931 -0.01183 1514.32987 -710.79885 262.58033 0.00997 0.00000 0.00000 0.00000 - C 6.96343 1.28026 10.29962 0.03467 -0.01149 0.00425 459.89036 574.04715 426.54267 -0.02678 0.00000 0.00000 0.00000 - C 3.64718 2.40493 -0.11720 0.03466 0.02259 -0.01457 -340.27698 557.97365 -220.67709 -0.01495 0.00000 0.00000 0.00000 - C 6.48608 2.45718 -0.17125 0.02924 0.00498 -0.01806 -1157.93364 -436.90223 -426.13374 0.00133 0.00000 0.00000 0.00000 - C 4.39485 3.70300 -0.23210 -0.04988 -0.05666 0.01979 -829.46421 -306.48783 -23.12677 0.00873 0.00000 0.00000 0.00000 - C 5.77116 3.66105 -0.26339 0.04573 0.04617 0.01375 268.31857 241.34784 -663.00751 0.00399 0.00000 0.00000 0.00000 - C 4.86564 2.50327 9.93727 -0.00297 -0.00210 -0.00077 48.59622 192.68389 670.90814 0.01494 0.00000 0.00000 0.00000 - C 7.73041 2.52098 10.33363 -0.03338 -0.02719 0.01688 175.72694 183.79785 -84.42876 0.02296 0.00000 0.00000 0.00000 - C 5.57750 3.73717 10.08870 -0.00914 0.00349 -0.01954 -327.02524 -49.57313 419.38083 -0.02202 0.00000 0.00000 0.00000 - C 7.01224 3.71424 10.29345 -0.01666 0.03875 0.00649 650.28056 445.68146 -867.17983 0.00310 0.00000 0.00000 0.00000 -32 -time= 135.000 (fs) Energy= -186.51452 (Hartree) Temperature= 522.314 (Given Temp.= 964.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59131 -0.04515 -0.14802 0.00095 0.01641 0.01673 -1104.55808 -891.15229 -985.79155 0.00349 0.00000 0.00000 0.00000 - C 2.23751 -0.08468 -0.01450 0.01875 0.01492 0.00574 -1004.55073 888.36899 -181.33083 0.00487 0.00000 0.00000 0.00000 - C 0.14574 1.18481 -0.04946 -0.03735 -0.00323 -0.01163 260.97411 782.04580 1343.04595 -0.00472 0.00000 0.00000 0.00000 - C 1.53442 1.13295 -0.04189 0.01200 0.02541 0.00021 -894.15902 214.55399 -299.41343 0.01514 0.00000 0.00000 0.00000 - C 0.59640 0.01909 10.30523 0.01398 0.01464 0.00068 160.39821 59.27778 -984.91771 0.03134 0.00000 0.00000 0.00000 - C 3.43653 0.04171 9.86694 -0.04712 -0.01431 -0.00420 -628.76181 401.32854 357.81525 0.01377 0.00000 0.00000 0.00000 - C 1.24076 1.24454 10.14077 0.04565 0.03288 0.02070 330.66944 -81.42916 278.54269 -0.00585 0.00000 0.00000 0.00000 - C 2.66177 1.24246 9.91496 0.03434 0.01606 -0.00944 433.78568 812.70382 467.18743 0.00019 0.00000 0.00000 0.00000 - C -0.58074 2.43561 -0.11669 -0.02765 -0.03319 0.00527 147.09430 -843.64428 58.71770 -0.01072 0.00000 0.00000 0.00000 - C 2.24014 2.37344 -0.10446 -0.00441 0.01945 0.02868 191.72071 -117.46196 493.69576 -0.00257 0.00000 0.00000 0.00000 - C 0.08676 3.63091 -0.04615 0.03923 0.02602 0.00310 -708.49184 396.51861 -764.26218 0.01388 0.00000 0.00000 0.00000 - C 1.54139 3.63171 0.08011 -0.01854 -0.03058 -0.03573 476.48179 -317.19308 -218.72421 -0.01702 0.00000 0.00000 0.00000 - C 0.61923 2.51541 10.44432 0.00121 -0.02226 -0.05041 -22.23496 -495.22021 536.60522 -0.01819 0.00000 0.00000 0.00000 - C 3.44417 2.46269 9.75597 -0.04408 0.02466 0.04037 -86.78355 773.56436 243.23583 -0.02279 0.00000 0.00000 0.00000 - C 1.31892 3.73724 10.21715 -0.00921 -0.02149 0.00676 -187.71373 -987.23817 -348.15598 0.00884 0.00000 0.00000 0.00000 - C 2.67950 3.72476 9.92673 0.06063 -0.01347 -0.01003 44.25086 -327.41432 -53.00020 -0.00389 0.00000 0.00000 0.00000 - C 3.67209 -0.03084 -0.08338 0.00015 -0.00014 -0.01081 349.22694 401.09238 -298.72700 0.00095 0.00000 0.00000 0.00000 - C 6.52200 0.01526 -0.18877 -0.02042 -0.02407 -0.01899 348.76984 -446.65883 1066.71247 -0.01633 0.00000 0.00000 0.00000 - C 4.40734 1.18297 -0.12945 -0.04144 0.03047 -0.01181 -848.49714 -1116.61987 376.94529 0.00119 0.00000 0.00000 0.00000 - C 5.80030 1.26142 -0.26996 0.00373 -0.05710 0.02404 459.73637 656.66537 -79.57703 0.01445 0.00000 0.00000 0.00000 - C 4.83431 0.04945 9.85893 0.03975 -0.01449 0.03671 1297.82564 -866.76845 -655.76381 -0.00199 0.00000 0.00000 0.00000 - C 7.75019 0.04848 10.44292 -0.07787 -0.00549 -0.02647 312.69780 272.13755 183.21311 -0.00454 0.00000 0.00000 0.00000 - C 5.56363 1.25672 10.07754 0.00014 0.01642 -0.01383 1624.31114 -695.84073 221.94503 0.00766 0.00000 0.00000 0.00000 - C 6.96964 1.28572 10.30421 0.03490 -0.01550 0.00391 621.33267 545.29645 459.08375 -0.02210 0.00000 0.00000 0.00000 - C 3.64512 2.41165 -0.12009 0.03489 0.01054 -0.01264 -206.13325 671.97383 -289.30742 -0.01385 0.00000 0.00000 0.00000 - C 6.47533 2.45288 -0.17642 0.04345 0.01471 -0.01661 -1074.42977 -430.81099 -516.41584 0.00572 0.00000 0.00000 0.00000 - C 4.38417 3.69745 -0.23150 -0.03334 -0.04985 0.01769 -1067.48239 -555.17531 59.43800 0.00626 0.00000 0.00000 0.00000 - C 5.77586 3.66548 -0.26966 0.02998 0.04012 0.01620 469.71848 443.72738 -627.62932 -0.00074 0.00000 0.00000 0.00000 - C 4.86602 2.50517 9.94417 0.00001 -0.01025 -0.00148 37.74748 190.40765 690.67598 0.01060 0.00000 0.00000 0.00000 - C 7.73083 2.52173 10.33346 -0.03157 -0.02271 0.01733 41.34440 75.75800 -16.18656 0.02308 0.00000 0.00000 0.00000 - C 5.57373 3.73681 10.09222 -0.00045 0.00133 -0.02048 -376.63317 -36.58751 351.63197 -0.01561 0.00000 0.00000 0.00000 - C 7.01826 3.72048 10.28475 -0.02021 0.03406 0.00925 602.34359 623.79466 -869.28835 -0.00053 0.00000 0.00000 0.00000 -32 -time= 136.000 (fs) Energy= -186.51682 (Hartree) Temperature= 587.641 (Given Temp.= 963.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.60274 -0.05371 -0.15755 0.01742 0.02868 0.02192 -1143.03913 -856.25817 -953.05393 0.00404 0.00000 0.00000 0.00000 - C 2.22787 -0.07482 -0.01613 0.02721 0.00395 0.00495 -964.17994 985.42754 -163.95401 0.00156 0.00000 0.00000 0.00000 - C 0.14688 1.19280 -0.03600 -0.04890 -0.01702 -0.01707 113.60931 798.53618 1345.85670 -0.00546 0.00000 0.00000 0.00000 - C 1.52564 1.13625 -0.04499 0.02022 0.02690 0.00285 -878.00647 329.87511 -309.86827 0.01893 0.00000 0.00000 0.00000 - C 0.59865 0.02033 10.29503 0.01442 0.00794 0.00332 225.48088 123.24127 -1019.79141 0.02805 0.00000 0.00000 0.00000 - C 3.42801 0.04527 9.87048 -0.02716 -0.01583 -0.00584 -851.51753 356.48087 354.01820 0.00657 0.00000 0.00000 0.00000 - C 1.24611 1.24508 10.14454 0.04434 0.03082 0.01965 535.75398 53.98666 376.62622 -0.00415 0.00000 0.00000 0.00000 - C 2.66772 1.25158 9.91941 0.02909 0.01033 -0.00903 595.18560 911.63475 445.54668 0.00157 0.00000 0.00000 0.00000 - C -0.58038 2.42545 -0.11585 -0.03024 -0.01751 0.00551 36.20701 -1015.93785 83.34969 -0.01071 0.00000 0.00000 0.00000 - C 2.24195 2.37304 -0.09812 -0.00749 0.02130 0.02573 180.51209 -39.99573 633.71829 -0.00075 0.00000 0.00000 0.00000 - C 0.08106 3.63613 -0.05395 0.04216 0.01069 0.00378 -570.41739 521.42941 -780.43565 0.01149 0.00000 0.00000 0.00000 - C 1.54555 3.62713 0.07633 -0.02535 -0.01971 -0.03500 416.68736 -458.26366 -377.56572 -0.01822 0.00000 0.00000 0.00000 - C 0.61905 2.50933 10.44777 0.00013 -0.01960 -0.05057 -18.00928 -608.07466 344.96375 -0.01576 0.00000 0.00000 0.00000 - C 3.44141 2.47176 9.76020 -0.03413 0.01830 0.04008 -275.90709 907.22973 422.87857 -0.01926 0.00000 0.00000 0.00000 - C 1.31658 3.72608 10.21382 -0.00733 -0.01167 0.00616 -233.77370 -1115.77700 -332.90954 0.00706 0.00000 0.00000 0.00000 - C 2.68252 3.72079 9.92576 0.05293 -0.00595 -0.00800 301.43873 -396.75402 -97.12729 -0.00035 0.00000 0.00000 0.00000 - C 3.67572 -0.02668 -0.08693 -0.01641 -0.00940 -0.00854 363.27919 415.92745 -355.59525 0.00430 0.00000 0.00000 0.00000 - C 6.52476 0.00961 -0.17849 -0.02903 -0.01638 -0.02383 276.13215 -565.24383 1027.85078 -0.01136 0.00000 0.00000 0.00000 - C 4.39678 1.17266 -0.12603 -0.02143 0.04701 -0.01500 -1055.75329 -1031.16843 341.82184 -0.00086 0.00000 0.00000 0.00000 - C 5.80523 1.26583 -0.26977 -0.01422 -0.07128 0.02560 493.13879 441.29619 18.81071 0.01175 0.00000 0.00000 0.00000 - C 4.84946 0.03984 9.85366 0.01997 -0.00345 0.03796 1515.22884 -961.17393 -526.13803 -0.00389 0.00000 0.00000 0.00000 - C 7.75016 0.05108 10.44371 -0.07039 -0.00495 -0.02822 -3.42030 259.47243 78.88070 -0.00373 0.00000 0.00000 0.00000 - C 5.58051 1.25019 10.07926 -0.01333 0.02229 -0.01539 1687.35646 -653.41306 172.36122 0.00499 0.00000 0.00000 0.00000 - C 6.97757 1.29072 10.30915 0.03244 -0.01898 0.00323 792.28410 500.93917 493.38562 -0.01627 0.00000 0.00000 0.00000 - C 3.64445 2.41907 -0.12363 0.03201 -0.00249 -0.01014 -67.04797 742.24416 -353.56061 -0.01206 0.00000 0.00000 0.00000 - C 6.46601 2.44902 -0.18248 0.05557 0.02378 -0.01482 -932.67283 -385.36419 -606.12680 0.01012 0.00000 0.00000 0.00000 - C 4.37168 3.68958 -0.23014 -0.01393 -0.03928 0.01512 -1249.06090 -786.59428 136.43572 0.00313 0.00000 0.00000 0.00000 - C 5.78200 3.67178 -0.27549 0.01234 0.03070 0.01844 614.11338 629.85886 -583.35952 -0.00591 0.00000 0.00000 0.00000 - C 4.86641 2.50672 9.95128 0.00200 -0.01750 -0.00248 39.21214 154.54602 711.15358 0.00533 0.00000 0.00000 0.00000 - C 7.72992 2.52156 10.33403 -0.02794 -0.01639 0.01749 -90.11387 -17.01458 56.39260 0.02191 0.00000 0.00000 0.00000 - C 5.56980 3.73648 10.09501 0.00884 -0.00177 -0.02077 -393.04589 -32.39402 279.02438 -0.00795 0.00000 0.00000 0.00000 - C 7.02366 3.72839 10.27612 -0.02371 0.02641 0.01188 540.34556 791.30162 -863.58923 -0.00411 0.00000 0.00000 0.00000 -32 -time= 137.000 (fs) Energy= -186.51566 (Hartree) Temperature= 643.191 (Given Temp.= 962.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.61391 -0.06143 -0.16656 0.03326 0.03846 0.02676 -1117.77978 -771.35948 -900.62441 0.00449 0.00000 0.00000 0.00000 - C 2.21897 -0.06439 -0.01763 0.03390 -0.00758 0.00390 -890.02713 1043.73767 -149.83190 -0.00196 0.00000 0.00000 0.00000 - C 0.14600 1.20040 -0.02269 -0.05691 -0.02979 -0.02207 -88.07114 760.40885 1330.75426 -0.00563 0.00000 0.00000 0.00000 - C 1.51734 1.14082 -0.04809 0.02722 0.02740 0.00555 -829.75218 457.40160 -310.78698 0.02169 0.00000 0.00000 0.00000 - C 0.60161 0.02195 10.28455 0.01301 0.00125 0.00625 295.86455 161.95898 -1048.71699 0.02275 0.00000 0.00000 0.00000 - C 3.41799 0.04832 9.87393 -0.00596 -0.01680 -0.00757 -1002.17322 304.70160 344.43658 -0.00123 0.00000 0.00000 0.00000 - C 1.25357 1.24694 10.14929 0.04155 0.02640 0.01814 745.58439 186.38657 475.62577 -0.00192 0.00000 0.00000 0.00000 - C 2.67515 1.26152 9.92368 0.02236 0.00401 -0.00815 743.11403 993.77875 426.38037 0.00294 0.00000 0.00000 0.00000 - C -0.58128 2.41412 -0.11475 -0.03158 0.00087 0.00534 -89.92533 -1132.76030 110.27098 -0.00996 0.00000 0.00000 0.00000 - C 2.24351 2.37352 -0.09043 -0.00975 0.02214 0.02204 156.51844 48.25957 769.26269 0.00087 0.00000 0.00000 0.00000 - C 0.07689 3.64201 -0.06193 0.04307 -0.00590 0.00435 -416.51645 588.58663 -797.30901 0.00828 0.00000 0.00000 0.00000 - C 1.54883 3.62152 0.07092 -0.03080 -0.00655 -0.03358 327.23627 -560.81833 -541.12683 -0.01864 0.00000 0.00000 0.00000 - C 0.61887 2.50216 10.44923 -0.00174 -0.01562 -0.04984 -18.22146 -716.49665 146.15190 -0.01243 0.00000 0.00000 0.00000 - C 3.43709 2.48199 9.76630 -0.02069 0.01027 0.03897 -431.68131 1022.82717 610.10537 -0.01493 0.00000 0.00000 0.00000 - C 1.31383 3.71396 10.21061 -0.00397 -0.00071 0.00494 -274.62582 -1212.15698 -320.83242 0.00495 0.00000 0.00000 0.00000 - C 2.68789 3.71641 9.92441 0.04072 0.00277 -0.00505 537.61981 -438.61411 -134.87662 0.00355 0.00000 0.00000 0.00000 - C 3.67882 -0.02274 -0.09100 -0.03275 -0.01986 -0.00621 309.32247 393.83324 -406.55274 0.00755 0.00000 0.00000 0.00000 - C 6.52641 0.00302 -0.16878 -0.03664 -0.00771 -0.02787 165.20829 -658.26483 970.80878 -0.00548 0.00000 0.00000 0.00000 - C 4.38487 1.16389 -0.12310 -0.00026 0.06206 -0.01793 -1190.85841 -876.25501 293.08761 -0.00241 0.00000 0.00000 0.00000 - C 5.80977 1.26742 -0.26849 -0.03048 -0.08095 0.02679 453.93843 158.99443 127.82179 0.00822 0.00000 0.00000 0.00000 - C 4.86610 0.02967 9.84978 -0.00039 0.00932 0.03842 1663.51518 -1016.33835 -387.96584 -0.00552 0.00000 0.00000 0.00000 - C 7.74715 0.05357 10.44334 -0.05766 -0.00398 -0.02968 -300.75549 249.54769 -36.78437 -0.00249 0.00000 0.00000 0.00000 - C 5.59753 1.24432 10.08041 -0.02597 0.02677 -0.01643 1702.32380 -586.89010 114.81074 0.00182 0.00000 0.00000 0.00000 - C 6.98719 1.29514 10.31443 0.02694 -0.02177 0.00212 962.70076 441.97281 528.00986 -0.00951 0.00000 0.00000 0.00000 - C 3.64510 2.42670 -0.12774 0.02605 -0.01641 -0.00711 65.25925 763.07415 -411.16869 -0.00964 0.00000 0.00000 0.00000 - C 6.45863 2.44601 -0.18942 0.06442 0.03059 -0.01280 -737.47790 -301.24551 -694.14964 0.01367 0.00000 0.00000 0.00000 - C 4.35808 3.67972 -0.22808 0.00672 -0.02472 0.01214 -1360.62870 -985.63950 206.17104 -0.00016 0.00000 0.00000 0.00000 - C 5.78892 3.67964 -0.28080 -0.00558 0.01793 0.02034 692.13098 786.07541 -530.02503 -0.01088 0.00000 0.00000 0.00000 - C 4.86690 2.50759 9.95859 0.00318 -0.02345 -0.00372 49.30991 87.19753 730.83749 -0.00069 0.00000 0.00000 0.00000 - C 7.72781 2.52069 10.33536 -0.02244 -0.00859 0.01732 -211.87671 -86.92446 132.75752 0.01956 0.00000 0.00000 0.00000 - C 5.56608 3.73607 10.09704 0.01834 -0.00590 -0.02044 -372.33072 -41.21403 203.25642 0.00058 0.00000 0.00000 0.00000 - C 7.02830 3.73776 10.26762 -0.02712 0.01607 0.01426 463.05519 936.23498 -849.79772 -0.00744 0.00000 0.00000 0.00000 -32 -time= 138.000 (fs) Energy= -186.51052 (Hartree) Temperature= 681.471 (Given Temp.= 961.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.62419 -0.06787 -0.17484 0.04727 0.04549 0.03097 -1028.00060 -643.81371 -828.33842 0.00451 0.00000 0.00000 0.00000 - C 2.21110 -0.05380 -0.01903 0.03860 -0.01875 0.00259 -787.17575 1059.18507 -140.03571 -0.00527 0.00000 0.00000 0.00000 - C 0.14267 1.20709 -0.00971 -0.06035 -0.04135 -0.02651 -332.72790 669.03567 1298.06052 -0.00545 0.00000 0.00000 0.00000 - C 1.50982 1.14676 -0.05111 0.03209 0.02656 0.00827 -752.41921 594.07078 -301.32941 0.02310 0.00000 0.00000 0.00000 - C 0.60525 0.02369 10.27385 0.01021 -0.00492 0.00941 364.32684 174.60125 -1069.87984 0.01574 0.00000 0.00000 0.00000 - C 3.40726 0.05080 9.87721 0.01478 -0.01700 -0.00919 -1072.95895 247.51337 328.21449 -0.00924 0.00000 0.00000 0.00000 - C 1.26312 1.25001 10.15504 0.03719 0.01969 0.01610 955.20433 306.48295 574.07078 0.00063 0.00000 0.00000 0.00000 - C 2.68387 1.27208 9.92779 0.01472 -0.00290 -0.00688 871.47133 1055.96249 411.43170 0.00427 0.00000 0.00000 0.00000 - C -0.58356 2.40231 -0.11337 -0.03216 0.02046 0.00474 -227.56592 -1180.61702 137.99817 -0.00811 0.00000 0.00000 0.00000 - C 2.24474 2.37496 -0.08146 -0.01111 0.02187 0.01765 122.41687 144.07592 897.55776 0.00214 0.00000 0.00000 0.00000 - C 0.07436 3.64792 -0.07008 0.04228 -0.02187 0.00484 -253.32652 590.40976 -815.07451 0.00457 0.00000 0.00000 0.00000 - C 1.55095 3.61538 0.06384 -0.03487 0.00791 -0.03141 211.89204 -614.03049 -707.64025 -0.01826 0.00000 0.00000 0.00000 - C 0.61860 2.49401 10.44866 -0.00412 -0.01028 -0.04822 -26.40058 -815.12695 -57.83989 -0.00840 0.00000 0.00000 0.00000 - C 3.43171 2.49311 9.77433 -0.00434 0.00038 0.03700 -538.82751 1112.76842 802.76664 -0.00985 0.00000 0.00000 0.00000 - C 1.31080 3.70126 10.20747 0.00047 0.01083 0.00320 -303.90593 -1270.30392 -314.41896 0.00259 0.00000 0.00000 0.00000 - C 2.69524 3.71194 9.92279 0.02486 0.01271 -0.00140 734.25102 -446.87909 -162.26424 0.00762 0.00000 0.00000 0.00000 - C 3.68067 -0.01946 -0.09551 -0.04739 -0.03028 -0.00390 184.89974 327.78538 -451.21729 0.01025 0.00000 0.00000 0.00000 - C 6.52659 -0.00418 -0.15981 -0.04213 0.00172 -0.03090 17.77155 -720.81618 897.23608 0.00119 0.00000 0.00000 0.00000 - C 4.37241 1.15736 -0.12080 0.02010 0.07392 -0.02036 -1246.15004 -653.71463 230.72358 -0.00348 0.00000 0.00000 0.00000 - C 5.81322 1.26566 -0.26602 -0.04329 -0.08402 0.02756 345.68862 -176.08345 247.03076 0.00393 0.00000 0.00000 0.00000 - C 4.88347 0.01944 9.84735 -0.01995 0.02322 0.03798 1737.56045 -1023.16253 -243.04678 -0.00682 0.00000 0.00000 0.00000 - C 7.74157 0.05601 10.44170 -0.04053 -0.00274 -0.03072 -558.27792 244.05482 -163.86827 -0.00084 0.00000 0.00000 0.00000 - C 5.61423 1.23931 10.08091 -0.03724 0.02980 -0.01686 1669.92840 -500.40361 50.65160 -0.00181 0.00000 0.00000 0.00000 - C 6.99840 1.29884 10.32004 0.01830 -0.02374 0.00054 1120.39034 370.03265 561.10144 -0.00208 0.00000 0.00000 0.00000 - C 3.64688 2.43399 -0.13234 0.01737 -0.03099 -0.00364 178.39455 728.40880 -459.83332 -0.00657 0.00000 0.00000 0.00000 - C 6.45365 2.44415 -0.19722 0.06887 0.03351 -0.01071 -498.64638 -185.62047 -779.74633 0.01562 0.00000 0.00000 0.00000 - C 4.34414 3.66837 -0.22541 0.02715 -0.00639 0.00895 -1394.11326 -1135.01268 267.00341 -0.00310 0.00000 0.00000 0.00000 - C 5.79592 3.68862 -0.28548 -0.02251 0.00216 0.02174 700.02005 897.64103 -468.02646 -0.01507 0.00000 0.00000 0.00000 - C 4.86755 2.50751 9.96608 0.00384 -0.02771 -0.00506 64.98146 -7.99065 748.47238 -0.00724 0.00000 0.00000 0.00000 - C 7.72464 2.51942 10.33748 -0.01530 0.00013 0.01672 -316.42728 -127.19594 212.13471 0.01622 0.00000 0.00000 0.00000 - C 5.56296 3.73539 10.09830 0.02756 -0.01095 -0.01950 -311.71161 -68.02334 126.16065 0.00955 0.00000 0.00000 0.00000 - C 7.03199 3.74822 10.25934 -0.03039 0.00351 0.01639 369.43777 1046.76634 -828.05500 -0.01035 0.00000 0.00000 0.00000 -32 -time= 139.000 (fs) Energy= -186.50194 (Hartree) Temperature= 700.945 (Given Temp.= 960.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.63297 -0.07269 -0.18221 0.05836 0.04965 0.03451 -877.56453 -482.32846 -737.17184 0.00375 0.00000 0.00000 0.00000 - C 2.20448 -0.04348 -0.02039 0.04113 -0.02867 0.00098 -661.80359 1031.04703 -135.75285 -0.00805 0.00000 0.00000 0.00000 - C 0.13662 1.21236 0.00277 -0.05869 -0.05145 -0.03036 -604.36203 526.30683 1248.67112 -0.00513 0.00000 0.00000 0.00000 - C 1.50329 1.15412 -0.05392 0.03422 0.02426 0.01112 -652.91012 735.29685 -280.80017 0.02297 0.00000 0.00000 0.00000 - C 0.60950 0.02531 10.26303 0.00665 -0.01021 0.01271 425.19847 162.23732 -1081.71210 0.00745 0.00000 0.00000 0.00000 - C 3.39664 0.05267 9.88026 0.03394 -0.01620 -0.01061 -1062.26735 187.49045 305.27414 -0.01704 0.00000 0.00000 0.00000 - C 1.27471 1.25405 10.16174 0.03126 0.01099 0.01357 1158.87578 404.68296 670.10295 0.00322 0.00000 0.00000 0.00000 - C 2.69363 1.28302 9.93181 0.00663 -0.01023 -0.00526 975.94889 1094.75636 402.29719 0.00557 0.00000 0.00000 0.00000 - C -0.58731 2.39080 -0.11172 -0.03224 0.03964 0.00358 -374.75160 -1151.09367 164.80701 -0.00494 0.00000 0.00000 0.00000 - C 2.24555 2.37740 -0.07130 -0.01170 0.02060 0.01268 81.29865 243.65902 1015.80735 0.00298 0.00000 0.00000 0.00000 - C 0.07349 3.65318 -0.07842 0.03986 -0.03555 0.00528 -86.53510 526.36675 -833.93602 0.00073 0.00000 0.00000 0.00000 - C 1.55169 3.60928 0.05509 -0.03756 0.02254 -0.02854 74.49140 -610.24675 -874.81223 -0.01706 0.00000 0.00000 0.00000 - C 0.61815 2.48503 10.44601 -0.00666 -0.00366 -0.04578 -45.10468 -898.07794 -264.75808 -0.00395 0.00000 0.00000 0.00000 - C 3.42587 2.50480 9.78431 0.01408 -0.01130 0.03421 -583.25816 1168.18701 998.36199 -0.00414 0.00000 0.00000 0.00000 - C 1.30763 3.68840 10.20431 0.00546 0.02248 0.00113 -316.62966 -1285.88266 -315.99608 0.00004 0.00000 0.00000 0.00000 - C 2.70399 3.70779 9.92103 0.00647 0.02380 0.00272 875.02814 -414.68377 -175.93872 0.01169 0.00000 0.00000 0.00000 - C 3.68060 -0.01731 -0.10040 -0.05882 -0.03884 -0.00170 -6.84167 215.41110 -489.49535 0.01199 0.00000 0.00000 0.00000 - C 6.52499 -0.01167 -0.15171 -0.04439 0.01153 -0.03284 -159.78524 -748.38262 809.85157 0.00844 0.00000 0.00000 0.00000 - C 4.36020 1.15363 -0.11924 0.03784 0.08069 -0.02218 -1221.30304 -372.31806 155.74289 -0.00426 0.00000 0.00000 0.00000 - C 5.81501 1.26026 -0.26226 -0.05166 -0.07926 0.02775 179.09573 -540.37731 375.77525 -0.00091 0.00000 0.00000 0.00000 - C 4.90084 0.00970 9.84642 -0.03767 0.03728 0.03674 1737.14111 -974.33370 -93.90588 -0.00788 0.00000 0.00000 0.00000 - C 7.73400 0.05845 10.43869 -0.02020 -0.00142 -0.03123 -756.89440 244.27537 -301.80000 0.00119 0.00000 0.00000 0.00000 - C 5.63016 1.23533 10.08073 -0.04670 0.03138 -0.01656 1593.00900 -398.42788 -18.21442 -0.00572 0.00000 0.00000 0.00000 - C 7.01092 1.30172 10.32595 0.00669 -0.02467 -0.00155 1252.08075 287.41179 590.59155 0.00566 0.00000 0.00000 0.00000 - C 3.64949 2.44031 -0.13731 0.00654 -0.04568 0.00016 260.55578 632.41714 -497.38761 -0.00272 0.00000 0.00000 0.00000 - C 6.45133 2.44363 -0.20585 0.06837 0.03152 -0.00850 -231.12344 -52.68418 -862.72856 0.01548 0.00000 0.00000 0.00000 - C 4.33067 3.65621 -0.22223 0.04621 0.01484 0.00563 -1346.56374 -1216.97176 317.88358 -0.00527 0.00000 0.00000 0.00000 - C 5.80230 3.69812 -0.28946 -0.03751 -0.01584 0.02248 638.55167 950.19288 -398.52228 -0.01802 0.00000 0.00000 0.00000 - C 4.86840 2.50625 9.97371 0.00436 -0.03011 -0.00642 84.39260 -125.71309 763.33639 -0.01402 0.00000 0.00000 0.00000 - C 7.72068 2.51809 10.34041 -0.00678 0.00909 0.01573 -396.51362 -132.79039 293.27466 0.01217 0.00000 0.00000 0.00000 - C 5.56086 3.73421 10.09880 0.03590 -0.01650 -0.01807 -210.06901 -117.68949 49.76995 0.01846 0.00000 0.00000 0.00000 - C 7.03458 3.75935 10.25135 -0.03337 -0.01063 0.01821 258.61304 1112.26289 -798.61542 -0.01270 0.00000 0.00000 0.00000 -32 -time= 140.000 (fs) Energy= -186.49129 (Hartree) Temperature= 706.373 (Given Temp.= 959.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.63972 -0.07565 -0.18850 0.06546 0.05097 0.03738 -674.90136 -296.42019 -628.42792 0.00203 0.00000 0.00000 0.00000 - C 2.19927 -0.03386 -0.02178 0.04136 -0.03660 -0.00090 -521.20783 962.12749 -138.46889 -0.01001 0.00000 0.00000 0.00000 - C 0.12778 1.21571 0.01461 -0.05208 -0.05956 -0.03369 -884.05418 335.00180 1183.74762 -0.00487 0.00000 0.00000 0.00000 - C 1.49788 1.16287 -0.05640 0.03339 0.02022 0.01409 -541.14290 875.70055 -247.92424 0.02129 0.00000 0.00000 0.00000 - C 0.61426 0.02659 10.25220 0.00301 -0.01443 0.01602 475.10927 127.20580 -1082.98577 -0.00156 0.00000 0.00000 0.00000 - C 3.38691 0.05396 9.88302 0.05081 -0.01419 -0.01169 -972.58738 128.38148 275.95043 -0.02421 0.00000 0.00000 0.00000 - C 1.28822 1.25877 10.16936 0.02382 0.00082 0.01056 1350.58673 471.93471 761.89286 0.00559 0.00000 0.00000 0.00000 - C 2.70416 1.29410 9.93582 -0.00121 -0.01791 -0.00338 1053.88943 1107.26088 400.59360 0.00685 0.00000 0.00000 0.00000 - C -0.59261 2.38038 -0.10984 -0.03157 0.05690 0.00196 -530.59556 -1041.77370 188.45908 -0.00046 0.00000 0.00000 0.00000 - C 2.24591 2.38083 -0.06008 -0.01169 0.01842 0.00724 35.85956 343.42209 1121.47152 0.00343 0.00000 0.00000 0.00000 - C 0.07427 3.65720 -0.08696 0.03584 -0.04576 0.00564 78.04936 402.49428 -854.07393 -0.00293 0.00000 0.00000 0.00000 - C 1.55088 3.60382 0.04469 -0.03870 0.03621 -0.02506 -80.96114 -545.83960 -1040.40945 -0.01510 0.00000 0.00000 0.00000 - C 0.61739 2.47544 10.44129 -0.00889 0.00410 -0.04263 -75.64595 -959.46702 -472.34363 0.00062 0.00000 0.00000 0.00000 - C 3.42034 2.51660 9.79625 0.03334 -0.02435 0.03068 -553.34649 1179.91607 1194.41525 0.00196 0.00000 0.00000 0.00000 - C 1.30453 3.67584 10.20103 0.01038 0.03368 -0.00108 -309.64273 -1256.23336 -327.29299 -0.00263 0.00000 0.00000 0.00000 - C 2.71346 3.70444 9.91930 -0.01290 0.03542 0.00695 947.11946 -334.95768 -173.33884 0.01559 0.00000 0.00000 0.00000 - C 3.67803 -0.01669 -0.10562 -0.06562 -0.04362 0.00043 -256.60243 61.72814 -521.62397 0.01244 0.00000 0.00000 0.00000 - C 6.52143 -0.01904 -0.14459 -0.04252 0.02116 -0.03378 -356.15041 -737.69670 711.98631 0.01595 0.00000 0.00000 0.00000 - C 4.34897 1.15314 -0.11854 0.05146 0.08060 -0.02327 -1123.22193 -49.22182 69.71581 -0.00495 0.00000 0.00000 0.00000 - C 5.81471 1.25122 -0.25714 -0.05537 -0.06664 0.02723 -30.82345 -904.02805 512.67872 -0.00593 0.00000 0.00000 0.00000 - C 4.91750 0.00104 9.84699 -0.05285 0.05019 0.03484 1666.09423 -866.02710 57.13044 -0.00887 0.00000 0.00000 0.00000 - C 7.72519 0.06096 10.43419 0.00178 -0.00036 -0.03113 -881.19957 250.70195 -449.58175 0.00354 0.00000 0.00000 0.00000 - C 5.64492 1.23247 10.07984 -0.05414 0.03168 -0.01553 1476.30686 -285.73521 -89.30130 -0.00962 0.00000 0.00000 0.00000 - C 7.02436 1.30369 10.33209 -0.00736 -0.02431 -0.00409 1344.34829 197.46484 614.22281 0.01325 0.00000 0.00000 0.00000 - C 3.65250 2.44502 -0.14253 -0.00537 -0.05922 0.00405 301.56843 471.02455 -522.05085 0.00190 0.00000 0.00000 0.00000 - C 6.45180 2.44441 -0.21527 0.06268 0.02468 -0.00607 46.98084 78.25200 -942.76662 0.01318 0.00000 0.00000 0.00000 - C 4.31848 3.64404 -0.21865 0.06285 0.03724 0.00237 -1219.35117 -1216.17219 358.04135 -0.00646 0.00000 0.00000 0.00000 - C 5.80742 3.70743 -0.29270 -0.05009 -0.03501 0.02256 512.08409 931.50987 -323.47451 -0.01950 0.00000 0.00000 0.00000 - C 4.86947 2.50365 9.98146 0.00505 -0.03047 -0.00770 107.19574 -259.79365 775.12830 -0.02059 0.00000 0.00000 0.00000 - C 7.71622 2.51708 10.34416 0.00254 0.01748 0.01426 -445.48799 -101.05000 374.99502 0.00773 0.00000 0.00000 0.00000 - C 5.56017 3.73228 10.09856 0.04253 -0.02172 -0.01636 -68.59237 -193.68251 -24.25585 0.02670 0.00000 0.00000 0.00000 - C 7.03588 3.77059 10.24373 -0.03578 -0.02550 0.01972 130.32253 1123.97230 -762.10860 -0.01436 0.00000 0.00000 0.00000 -32 -time= 141.000 (fs) Energy= -186.48049 (Hartree) Temperature= 707.956 (Given Temp.= 958.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.64405 -0.07661 -0.19353 0.06791 0.04949 0.03960 -433.22895 -95.95128 -503.37879 -0.00058 0.00000 0.00000 0.00000 - C 2.19553 -0.02528 -0.02327 0.03926 -0.04203 -0.00304 -373.57724 858.36234 -149.68227 -0.01095 0.00000 0.00000 0.00000 - C 0.11626 1.21671 0.02565 -0.04131 -0.06481 -0.03662 -1152.59529 100.10978 1104.25490 -0.00484 0.00000 0.00000 0.00000 - C 1.49359 1.17296 -0.05841 0.02979 0.01439 0.01722 -428.45316 1008.48505 -201.34050 0.01824 0.00000 0.00000 0.00000 - C 0.61939 0.02731 10.24147 -0.00020 -0.01742 0.01921 513.35879 72.76191 -1073.00543 -0.01061 0.00000 0.00000 0.00000 - C 3.37882 0.05471 9.88544 0.06502 -0.01094 -0.01234 -809.09006 74.99708 241.17512 -0.03034 0.00000 0.00000 0.00000 - C 1.30346 1.26378 10.17783 0.01491 -0.01004 0.00727 1524.15396 500.73735 847.65057 0.00754 0.00000 0.00000 0.00000 - C 2.71522 1.30500 9.93990 -0.00834 -0.02569 -0.00135 1105.27650 1090.58826 407.76371 0.00812 0.00000 0.00000 0.00000 - C -0.59954 2.37182 -0.10777 -0.02955 0.07082 0.00004 -693.09788 -856.10695 206.95771 0.00505 0.00000 0.00000 0.00000 - C 2.24579 2.38524 -0.04796 -0.01134 0.01557 0.00150 -11.88434 440.04548 1212.40494 0.00361 0.00000 0.00000 0.00000 - C 0.07662 3.65950 -0.09572 0.03006 -0.05180 0.00594 234.35734 229.79625 -875.89640 -0.00617 0.00000 0.00000 0.00000 - C 1.54838 3.59960 0.03266 -0.03800 0.04792 -0.02105 -249.63041 -421.40550 -1202.55114 -0.01252 0.00000 0.00000 0.00000 - C 0.61622 2.46550 10.43450 -0.01035 0.01267 -0.03888 -117.46805 -993.55941 -678.62108 0.00499 0.00000 0.00000 0.00000 - C 3.41592 2.52799 9.81014 0.05192 -0.03774 0.02667 -441.52447 1139.83208 1388.76932 0.00797 0.00000 0.00000 0.00000 - C 1.30171 3.66403 10.19754 0.01467 0.04381 -0.00330 -282.21480 -1180.65525 -349.37320 -0.00525 0.00000 0.00000 0.00000 - C 2.72289 3.70242 9.91777 -0.03154 0.04646 0.01087 943.12638 -202.55164 -153.08056 0.01908 0.00000 0.00000 0.00000 - C 3.67254 -0.01789 -0.11110 -0.06688 -0.04331 0.00242 -548.95207 -120.14581 -547.73468 0.01153 0.00000 0.00000 0.00000 - C 6.51587 -0.02592 -0.13852 -0.03629 0.02979 -0.03381 -555.78132 -687.45028 606.83132 0.02323 0.00000 0.00000 0.00000 - C 4.33932 1.15604 -0.11879 0.06001 0.07264 -0.02361 -965.04147 290.28874 -25.28016 -0.00566 0.00000 0.00000 0.00000 - C 5.81203 1.23886 -0.25058 -0.05490 -0.04752 0.02577 -267.56804 -1235.47593 655.84546 -0.01068 0.00000 0.00000 0.00000 - C 4.93281 -0.00596 9.84907 -0.06497 0.06045 0.03257 1531.09431 -699.41835 208.13330 -0.00999 0.00000 0.00000 0.00000 - C 7.71598 0.06359 10.42813 0.02385 -0.00004 -0.03042 -920.95518 262.58712 -605.79483 0.00610 0.00000 0.00000 0.00000 - C 5.65818 1.23081 10.07824 -0.05948 0.03071 -0.01372 1325.64161 -166.60083 -159.97628 -0.01315 0.00000 0.00000 0.00000 - C 7.03821 1.30474 10.33839 -0.02293 -0.02231 -0.00696 1385.21477 104.83896 629.87506 0.02026 0.00000 0.00000 0.00000 - C 3.65545 2.44747 -0.14786 -0.01701 -0.06971 0.00787 294.91017 244.86919 -532.83244 0.00698 0.00000 0.00000 0.00000 - C 6.45496 2.44628 -0.22546 0.05228 0.01412 -0.00329 315.60450 187.20514 -1019.05533 0.00910 0.00000 0.00000 0.00000 - C 4.30830 3.63281 -0.21478 0.07583 0.05836 -0.00072 -1017.94826 -1123.33980 387.37415 -0.00683 0.00000 0.00000 0.00000 - C 5.81069 3.71576 -0.29515 -0.05987 -0.05390 0.02197 326.89709 832.84661 -245.01580 -0.01950 0.00000 0.00000 0.00000 - C 4.87081 2.49962 9.98930 0.00612 -0.02878 -0.00880 134.35574 -403.10743 784.08351 -0.02639 0.00000 0.00000 0.00000 - C 7.71164 2.51676 10.34872 0.01193 0.02447 0.01233 -458.62764 -32.26685 455.69134 0.00325 0.00000 0.00000 0.00000 - C 5.56126 3.72931 10.09761 0.04660 -0.02553 -0.01462 108.26215 -296.32083 -94.94460 0.03365 0.00000 0.00000 0.00000 - C 7.03573 3.78135 10.23654 -0.03714 -0.04011 0.02089 -14.61470 1076.00480 -719.24691 -0.01524 0.00000 0.00000 0.00000 -32 -time= 142.000 (fs) Energy= -186.47166 (Hartree) Temperature= 719.690 (Given Temp.= 957.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.64574 -0.07552 -0.19716 0.06538 0.04518 0.04117 -168.93382 109.02223 -363.28540 -0.00374 0.00000 0.00000 0.00000 - C 2.19326 -0.01800 -0.02498 0.03465 -0.04473 -0.00535 -227.71910 727.93776 -170.97329 -0.01081 0.00000 0.00000 0.00000 - C 0.10233 1.21501 0.03576 -0.02761 -0.06603 -0.03923 -1392.99747 -169.76760 1010.73066 -0.00511 0.00000 0.00000 0.00000 - C 1.49034 1.18422 -0.05980 0.02403 0.00678 0.02041 -325.91554 1126.33204 -139.41954 0.01416 0.00000 0.00000 0.00000 - C 0.62480 0.02734 10.23095 -0.00275 -0.01908 0.02216 541.34895 2.81562 -1051.61799 -0.01907 0.00000 0.00000 0.00000 - C 3.37304 0.05503 9.88746 0.07637 -0.00652 -0.01253 -578.17256 32.71800 202.34876 -0.03509 0.00000 0.00000 0.00000 - C 1.32019 1.26864 10.18709 0.00460 -0.02070 0.00372 1673.18399 486.18859 926.23296 0.00887 0.00000 0.00000 0.00000 - C 2.72654 1.31543 9.94415 -0.01420 -0.03324 0.00072 1131.93722 1042.68444 424.99903 0.00947 0.00000 0.00000 0.00000 - C -0.60812 2.36579 -0.10558 -0.02525 0.08006 -0.00197 -857.66562 -603.17352 218.79198 0.01110 0.00000 0.00000 0.00000 - C 2.24518 2.39054 -0.03509 -0.01087 0.01237 -0.00435 -60.74795 530.96058 1286.97861 0.00367 0.00000 0.00000 0.00000 - C 0.08037 3.65973 -0.10471 0.02243 -0.05343 0.00617 375.30539 22.54635 -899.80797 -0.00882 0.00000 0.00000 0.00000 - C 1.54413 3.59719 0.01907 -0.03520 0.05677 -0.01671 -425.18052 -241.40335 -1359.58910 -0.00949 0.00000 0.00000 0.00000 - C 0.61454 2.45555 10.42568 -0.01045 0.02163 -0.03467 -168.06847 -995.55151 -881.99171 0.00890 0.00000 0.00000 0.00000 - C 3.41347 2.53843 9.82594 0.06800 -0.04979 0.02250 -245.63671 1043.47855 1580.24784 0.01336 0.00000 0.00000 0.00000 - C 1.29935 3.65342 10.19371 0.01803 0.05252 -0.00535 -235.73417 -1060.77259 -382.97793 -0.00757 0.00000 0.00000 0.00000 - C 2.73151 3.70225 9.91661 -0.04752 0.05513 0.01418 862.05221 -16.42973 -115.40998 0.02183 0.00000 0.00000 0.00000 - C 3.66390 -0.02100 -0.11678 -0.06215 -0.03768 0.00437 -864.10426 -310.98373 -568.18590 0.00950 0.00000 0.00000 0.00000 - C 6.50846 -0.03191 -0.13355 -0.02619 0.03628 -0.03315 -741.28619 -599.47838 497.28879 0.02966 0.00000 0.00000 0.00000 - C 4.33167 1.16220 -0.12007 0.06321 0.05685 -0.02321 -764.20116 615.37768 -127.01202 -0.00634 0.00000 0.00000 0.00000 - C 5.80687 1.22379 -0.24255 -0.05104 -0.02396 0.02327 -515.98922 -1506.92321 802.29763 -0.01473 0.00000 0.00000 0.00000 - C 4.94622 -0.01077 9.85265 -0.07363 0.06659 0.03018 1340.97610 -481.78848 358.31508 -0.01140 0.00000 0.00000 0.00000 - C 7.70726 0.06636 10.42044 0.04447 -0.00081 -0.02918 -871.34815 277.19600 -769.11104 0.00863 0.00000 0.00000 0.00000 - C 5.66965 1.23035 10.07597 -0.06276 0.02851 -0.01119 1147.32767 -45.43469 -227.22743 -0.01593 0.00000 0.00000 0.00000 - C 7.05187 1.30490 10.34474 -0.03883 -0.01846 -0.01013 1365.59295 15.91536 635.73127 0.02629 0.00000 0.00000 0.00000 - C 3.65784 2.44709 -0.15315 -0.02693 -0.07459 0.01136 239.16512 -37.69496 -529.27257 0.01208 0.00000 0.00000 0.00000 - C 6.46052 2.44886 -0.23637 0.03783 0.00171 -0.00001 555.56343 257.73738 -1090.24591 0.00396 0.00000 0.00000 0.00000 - C 4.30077 3.62343 -0.21071 0.08403 0.07532 -0.00348 -752.84984 -938.39250 406.15296 -0.00687 0.00000 0.00000 0.00000 - C 5.81160 3.72227 -0.29680 -0.06640 -0.07079 0.02085 90.75550 650.54558 -165.36186 -0.01823 0.00000 0.00000 0.00000 - C 4.87249 2.49414 9.99721 0.00765 -0.02511 -0.00969 167.90675 -548.11394 790.80295 -0.03085 0.00000 0.00000 0.00000 - C 7.70730 2.51746 10.35405 0.02061 0.02923 0.00997 -433.69400 69.95249 533.77645 -0.00098 0.00000 0.00000 0.00000 - C 5.56438 3.72510 10.09599 0.04731 -0.02666 -0.01316 312.42919 -421.50564 -162.39013 0.03885 0.00000 0.00000 0.00000 - C 7.03400 3.79101 10.22983 -0.03678 -0.05325 0.02182 -173.29974 966.00515 -670.81518 -0.01529 0.00000 0.00000 0.00000 -32 -time= 143.000 (fs) Energy= -186.46647 (Hartree) Temperature= 756.388 (Given Temp.= 956.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.64475 -0.07245 -0.19926 0.05802 0.03804 0.04189 99.41427 307.66118 -209.28624 -0.00689 0.00000 0.00000 0.00000 - C 2.19232 -0.01220 -0.02702 0.02741 -0.04470 -0.00769 -93.59399 580.24298 -203.71201 -0.00961 0.00000 0.00000 0.00000 - C 0.08641 1.21040 0.04479 -0.01233 -0.06200 -0.04150 -1592.16256 -460.74262 903.08903 -0.00563 0.00000 0.00000 0.00000 - C 1.48791 1.19643 -0.06041 0.01693 -0.00250 0.02348 -242.75144 1221.18060 -60.67577 0.00945 0.00000 0.00000 0.00000 - C 0.63042 0.02656 10.22076 -0.00454 -0.01951 0.02479 561.36201 -78.23592 -1018.89119 -0.02637 0.00000 0.00000 0.00000 - C 3.37017 0.05510 9.88907 0.08479 -0.00121 -0.01220 -287.05026 6.88922 160.93228 -0.03823 0.00000 0.00000 0.00000 - C 1.33810 1.27291 10.19706 -0.00707 -0.03019 0.00002 1790.84270 426.58976 996.44636 0.00936 0.00000 0.00000 0.00000 - C 2.73792 1.32505 9.94868 -0.01836 -0.04020 0.00271 1137.86902 962.31719 453.05867 0.01110 0.00000 0.00000 0.00000 - C -0.61827 2.36281 -0.10335 -0.01786 0.08352 -0.00379 -1015.40747 -297.84656 223.30870 0.01703 0.00000 0.00000 0.00000 - C 2.24408 2.39669 -0.02165 -0.01055 0.00905 -0.01020 -110.57557 614.69876 1343.97988 0.00364 0.00000 0.00000 0.00000 - C 0.08530 3.65769 -0.11398 0.01299 -0.05076 0.00638 492.76064 -203.51322 -926.23313 -0.01082 0.00000 0.00000 0.00000 - C 1.53813 3.59705 0.00397 -0.02996 0.06202 -0.01202 -599.90873 -13.96653 -1510.31602 -0.00620 0.00000 0.00000 0.00000 - C 0.61231 2.44593 10.41487 -0.00878 0.03038 -0.03012 -222.41516 -961.86145 -1081.16744 0.01213 0.00000 0.00000 0.00000 - C 3.41376 2.54736 9.84363 0.07966 -0.05837 0.01841 29.34020 892.74903 1768.68782 0.01760 0.00000 0.00000 0.00000 - C 1.29763 3.64443 10.18943 0.02026 0.05935 -0.00719 -172.84138 -899.44185 -428.11428 -0.00921 0.00000 0.00000 0.00000 - C 2.73861 3.70442 9.91600 -0.05898 0.05933 0.01664 710.36771 217.21908 -61.77909 0.02338 0.00000 0.00000 0.00000 - C 3.65211 -0.02590 -0.12261 -0.05157 -0.02771 0.00618 -1179.26696 -489.58037 -582.83068 0.00681 0.00000 0.00000 0.00000 - C 6.49950 -0.03672 -0.12970 -0.01355 0.03938 -0.03207 -896.21963 -480.21355 385.41964 0.03459 0.00000 0.00000 0.00000 - C 4.32627 1.17113 -0.12240 0.06140 0.03444 -0.02208 -539.99851 893.35926 -233.14738 -0.00667 0.00000 0.00000 0.00000 - C 5.79924 1.20682 -0.23307 -0.04454 0.00158 0.01954 -763.47233 -1697.23718 948.41461 -0.01768 0.00000 0.00000 0.00000 - C 4.95729 -0.01304 9.85773 -0.07868 0.06756 0.02793 1106.21437 -226.66915 507.84401 -0.01322 0.00000 0.00000 0.00000 - C 7.69993 0.06926 10.41106 0.06220 -0.00307 -0.02754 -733.18137 289.97451 -938.29173 0.01078 0.00000 0.00000 0.00000 - C 5.67913 1.23108 10.07309 -0.06414 0.02514 -0.00796 947.50713 73.23443 -288.11293 -0.01767 0.00000 0.00000 0.00000 - C 7.06467 1.30428 10.35104 -0.05369 -0.01275 -0.01336 1280.40857 -61.73773 629.97298 0.03107 0.00000 0.00000 0.00000 - C 3.65923 2.44352 -0.15827 -0.03377 -0.07137 0.01443 138.58155 -357.34272 -511.89865 0.01668 0.00000 0.00000 0.00000 - C 6.46801 2.45166 -0.24791 0.02010 -0.01062 0.00380 749.11176 280.08944 -1154.12357 -0.00143 0.00000 0.00000 0.00000 - C 4.29638 3.61670 -0.20656 0.08626 0.08524 -0.00587 -439.39037 -672.88027 415.20700 -0.00721 0.00000 0.00000 0.00000 - C 5.80974 3.72614 -0.29766 -0.06915 -0.08369 0.01943 -186.50716 387.39503 -86.27444 -0.01605 0.00000 0.00000 0.00000 - C 4.87459 2.48727 10.00517 0.00966 -0.01951 -0.01037 210.29793 -687.11818 795.99944 -0.03348 0.00000 0.00000 0.00000 - C 7.70358 2.51944 10.36013 0.02778 0.03102 0.00721 -371.41071 198.44946 607.56372 -0.00474 0.00000 0.00000 0.00000 - C 5.56970 3.71950 10.09371 0.04400 -0.02423 -0.01213 532.06290 -559.67679 -227.83980 0.04200 0.00000 0.00000 0.00000 - C 7.03060 3.79897 10.22366 -0.03394 -0.06374 0.02259 -339.98717 796.01416 -617.22979 -0.01451 0.00000 0.00000 0.00000 -32 -time= 144.000 (fs) Energy= -186.46546 (Hartree) Temperature= 829.217 (Given Temp.= 955.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.64122 -0.06756 -0.19969 0.04625 0.02790 0.04155 352.59020 488.37415 -43.43017 -0.00929 0.00000 0.00000 0.00000 - C 2.19250 -0.00795 -0.02951 0.01740 -0.04195 -0.00995 17.51105 425.01519 -248.71840 -0.00750 0.00000 0.00000 0.00000 - C 0.06899 1.20288 0.05260 0.00361 -0.05171 -0.04322 -1741.22348 -752.78014 781.17434 -0.00622 0.00000 0.00000 0.00000 - C 1.48605 1.20928 -0.06005 0.00931 -0.01302 0.02629 -185.35234 1284.57534 35.75771 0.00444 0.00000 0.00000 0.00000 - C 0.63618 0.02490 10.21102 -0.00570 -0.01861 0.02708 576.07172 -166.08625 -974.99295 -0.03206 0.00000 0.00000 0.00000 - C 3.37074 0.05512 9.89026 0.09020 0.00455 -0.01134 56.73022 2.15829 118.80544 -0.03959 0.00000 0.00000 0.00000 - C 1.35679 1.27615 10.20763 -0.01999 -0.03768 -0.00377 1869.32979 323.87807 1057.04257 0.00886 0.00000 0.00000 0.00000 - C 2.74920 1.33355 9.95360 -0.02061 -0.04607 0.00454 1128.63696 849.42524 492.15937 0.01324 0.00000 0.00000 0.00000 - C -0.62980 2.36321 -0.10114 -0.00693 0.08066 -0.00513 -1153.07247 39.87747 220.79086 0.02217 0.00000 0.00000 0.00000 - C 2.24246 2.40360 -0.00783 -0.01054 0.00587 -0.01602 -162.21161 690.54732 1382.09948 0.00344 0.00000 0.00000 0.00000 - C 0.09108 3.65337 -0.12353 0.00188 -0.04418 0.00661 577.98339 -432.07053 -955.13382 -0.01222 0.00000 0.00000 0.00000 - C 1.53049 3.59954 -0.01256 -0.02209 0.06324 -0.00695 -763.92329 249.40801 -1653.03553 -0.00283 0.00000 0.00000 0.00000 - C 0.60958 2.43702 10.40212 -0.00498 0.03835 -0.02530 -273.30577 -890.76826 -1274.94520 0.01449 0.00000 0.00000 0.00000 - C 3.41747 2.55434 9.86317 0.08522 -0.06163 0.01458 370.45835 698.26510 1954.45029 0.02028 0.00000 0.00000 0.00000 - C 1.29666 3.63742 10.18458 0.02140 0.06398 -0.00877 -97.00053 -701.15717 -484.60010 -0.00977 0.00000 0.00000 0.00000 - C 2.74363 3.70926 9.91605 -0.06439 0.05723 0.01822 502.18393 483.16139 5.43831 0.02328 0.00000 0.00000 0.00000 - C 3.63740 -0.03227 -0.12853 -0.03563 -0.01517 0.00785 -1470.46350 -637.29693 -591.74987 0.00396 0.00000 0.00000 0.00000 - C 6.48942 -0.04013 -0.12698 -0.00018 0.03804 -0.03080 -1008.28080 -341.55455 272.25626 0.03732 0.00000 0.00000 0.00000 - C 4.32316 1.18207 -0.12581 0.05530 0.00763 -0.02019 -311.17072 1094.25357 -341.24303 -0.00620 0.00000 0.00000 0.00000 - C 5.78924 1.18889 -0.22218 -0.03584 0.02692 0.01470 -999.51805 -1793.41174 1089.25708 -0.01929 0.00000 0.00000 0.00000 - C 4.96567 -0.01257 9.86431 -0.08020 0.06292 0.02582 838.10700 47.38140 657.71408 -0.01548 0.00000 0.00000 0.00000 - C 7.69481 0.07220 10.39993 0.07571 -0.00683 -0.02572 -512.69098 294.49890 -1112.42696 0.01221 0.00000 0.00000 0.00000 - C 5.68644 1.23293 10.06969 -0.06372 0.02056 -0.00410 731.74030 184.77315 -339.41255 -0.01816 0.00000 0.00000 0.00000 - C 7.07597 1.30309 10.35716 -0.06613 -0.00551 -0.01650 1129.35433 -119.79659 611.34366 0.03438 0.00000 0.00000 0.00000 - C 3.65926 2.43669 -0.16308 -0.03686 -0.05866 0.01697 3.13795 -683.03034 -481.39121 0.02032 0.00000 0.00000 0.00000 - C 6.47681 2.45418 -0.25999 -0.00021 -0.02122 0.00808 880.16601 251.86143 -1207.84727 -0.00642 0.00000 0.00000 0.00000 - C 4.29539 3.61319 -0.20241 0.08184 0.08634 -0.00793 -98.55943 -350.56446 415.47757 -0.00832 0.00000 0.00000 0.00000 - C 5.80481 3.72669 -0.29775 -0.06756 -0.09070 0.01795 -492.39643 54.39649 -8.62672 -0.01334 0.00000 0.00000 0.00000 - C 4.87724 2.47915 10.01317 0.01205 -0.01213 -0.01086 264.19593 -811.88821 800.16433 -0.03392 0.00000 0.00000 0.00000 - C 7.70083 2.52287 10.36688 0.03284 0.02934 0.00408 -275.57675 342.63240 675.19677 -0.00789 0.00000 0.00000 0.00000 - C 5.57722 3.71253 10.09078 0.03639 -0.01795 -0.01157 751.74922 -696.83322 -293.25293 0.04303 0.00000 0.00000 0.00000 - C 7.02555 3.80469 10.21808 -0.02794 -0.07055 0.02325 -505.20021 572.75546 -558.32141 -0.01290 0.00000 0.00000 0.00000 -32 -time= 145.000 (fs) Energy= -186.46750 (Hartree) Temperature= 940.275 (Given Temp.= 954.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.63550 -0.06119 -0.19838 0.03068 0.01454 0.03982 571.59309 637.54707 131.05671 -0.01029 0.00000 0.00000 0.00000 - C 2.19342 -0.00522 -0.03257 0.00473 -0.03681 -0.01190 92.77792 272.54152 -306.47414 -0.00463 0.00000 0.00000 0.00000 - C 0.05066 1.19268 0.05906 0.01962 -0.03476 -0.04407 -1833.65591 -1019.79942 645.38870 -0.00646 0.00000 0.00000 0.00000 - C 1.48448 1.22236 -0.05855 0.00194 -0.02420 0.02857 -157.12188 1308.61806 150.08816 -0.00061 0.00000 0.00000 0.00000 - C 0.64205 0.02234 10.20182 -0.00643 -0.01639 0.02895 587.45880 -255.70865 -919.88008 -0.03574 0.00000 0.00000 0.00000 - C 3.37518 0.05534 9.89104 0.09244 0.01025 -0.00993 444.71785 21.67723 77.89442 -0.03913 0.00000 0.00000 0.00000 - C 1.37579 1.27798 10.21869 -0.03379 -0.04248 -0.00756 1899.86946 183.32286 1106.50421 0.00725 0.00000 0.00000 0.00000 - C 2.76031 1.34060 9.95902 -0.02083 -0.05041 0.00619 1110.66404 705.66670 542.07089 0.01594 0.00000 0.00000 0.00000 - C -0.64234 2.36707 -0.09901 0.00732 0.07159 -0.00588 -1253.98605 386.17986 212.66294 0.02586 0.00000 0.00000 0.00000 - C 2.24028 2.41118 0.00617 -0.01095 0.00293 -0.02176 -217.14894 758.35056 1399.47793 0.00280 0.00000 0.00000 0.00000 - C 0.09729 3.64690 -0.13339 -0.01051 -0.03418 0.00685 621.79263 -647.12372 -986.03386 -0.01314 0.00000 0.00000 0.00000 - C 1.52144 3.60489 -0.03041 -0.01168 0.06016 -0.00144 -905.36570 534.41209 -1784.93691 0.00049 0.00000 0.00000 0.00000 - C 0.60647 2.42920 10.38750 0.00104 0.04492 -0.02033 -311.45108 -782.43341 -1461.67621 0.01580 0.00000 0.00000 0.00000 - C 3.42503 2.55913 9.88455 0.08359 -0.05880 0.01092 756.65182 478.79469 2137.70541 0.02117 0.00000 0.00000 0.00000 - C 1.29654 3.63270 10.17906 0.02157 0.06615 -0.01008 -11.77125 -471.85469 -551.93248 -0.00897 0.00000 0.00000 0.00000 - C 2.74622 3.71683 9.91689 -0.06287 0.04814 0.01908 258.81527 757.03393 83.52615 0.02126 0.00000 0.00000 0.00000 - C 3.62027 -0.03969 -0.13447 -0.01509 -0.00205 0.00924 -1713.36578 -741.43581 -594.84123 0.00134 0.00000 0.00000 0.00000 - C 6.47870 -0.04214 -0.12540 0.01213 0.03171 -0.02946 -1071.47346 -200.53746 157.90573 0.03726 0.00000 0.00000 0.00000 - C 4.32222 1.19402 -0.13029 0.04565 -0.02100 -0.01759 -94.70862 1194.52906 -448.34220 -0.00465 0.00000 0.00000 0.00000 - C 5.77710 1.17099 -0.20998 -0.02502 0.05008 0.00883 -1214.15360 -1789.72399 1219.41980 -0.01945 0.00000 0.00000 0.00000 - C 4.97115 -0.00938 9.87239 -0.07839 0.05317 0.02376 548.18071 318.51474 808.59011 -0.01818 0.00000 0.00000 0.00000 - C 7.69259 0.07504 10.38703 0.08403 -0.01171 -0.02385 -221.71451 283.62795 -1290.86807 0.01254 0.00000 0.00000 0.00000 - C 5.69150 1.23577 10.06591 -0.06154 0.01486 0.00030 505.47357 283.86552 -377.81767 -0.01731 0.00000 0.00000 0.00000 - C 7.08514 1.30158 10.36295 -0.07502 0.00242 -0.01937 917.41754 -150.69790 578.95733 0.03605 0.00000 0.00000 0.00000 - C 3.65772 2.42694 -0.16747 -0.03633 -0.03685 0.01906 -153.75256 -975.36254 -438.80203 0.02267 0.00000 0.00000 0.00000 - C 6.48615 2.45595 -0.27247 -0.02231 -0.02914 0.01262 933.77535 177.01385 -1248.12653 -0.01051 0.00000 0.00000 0.00000 - C 4.29783 3.61315 -0.19833 0.07060 0.07847 -0.00969 244.17901 -4.22402 407.47252 -0.01027 0.00000 0.00000 0.00000 - C 5.79670 3.72340 -0.29707 -0.06098 -0.09049 0.01657 -810.85923 -328.84449 67.43644 -0.01042 0.00000 0.00000 0.00000 - C 4.88055 2.47001 10.02121 0.01462 -0.00312 -0.01119 331.93460 -913.86124 803.49169 -0.03205 0.00000 0.00000 0.00000 - C 7.69930 2.52776 10.37423 0.03539 0.02415 0.00058 -152.64858 488.90186 734.44824 -0.01029 0.00000 0.00000 0.00000 - C 5.58675 3.70437 10.08717 0.02453 -0.00826 -0.01130 953.44160 -816.50379 -360.66207 0.04207 0.00000 0.00000 0.00000 - C 7.01899 3.80777 10.21314 -0.01819 -0.07284 0.02387 -655.56610 307.51359 -493.70390 -0.01044 0.00000 0.00000 0.00000 -32 -time= 146.000 (fs) Energy= -186.46987 (Hartree) Temperature= 1078.991 (Given Temp.= 953.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.62813 -0.05380 -0.19529 0.01198 -0.00222 0.03642 737.88636 739.11750 308.97800 -0.00964 0.00000 0.00000 0.00000 - C 2.19461 -0.00390 -0.03633 -0.01015 -0.02959 -0.01342 118.71302 132.52340 -376.22340 -0.00124 0.00000 0.00000 0.00000 - C 0.03202 1.18036 0.06403 0.03568 -0.01151 -0.04363 -1863.87299 -1231.32317 497.61137 -0.00590 0.00000 0.00000 0.00000 - C 1.48290 1.23523 -0.05574 -0.00453 -0.03518 0.03017 -158.60035 1286.70713 281.23172 -0.00550 0.00000 0.00000 0.00000 - C 0.64802 0.01893 10.19328 -0.00692 -0.01279 0.03036 596.54127 -341.45505 -853.55660 -0.03710 0.00000 0.00000 0.00000 - C 3.38385 0.05601 9.89144 0.09120 0.01528 -0.00796 866.40870 66.70922 40.43794 -0.03696 0.00000 0.00000 0.00000 - C 1.39453 1.27812 10.23012 -0.04781 -0.04422 -0.01132 1873.81859 13.60922 1143.02239 0.00455 0.00000 0.00000 0.00000 - C 2.77122 1.34595 9.96504 -0.01909 -0.05280 0.00762 1090.85484 534.60472 602.15773 0.01912 0.00000 0.00000 0.00000 - C 7.86465 2.37423 -0.09701 0.02375 0.05717 -0.00605 -1300.62643 715.33104 200.81786 0.02765 0.00000 0.00000 0.00000 - C 2.23751 2.41936 0.02010 -0.01181 0.00021 -0.02751 -277.30539 817.91161 1393.63906 0.00139 0.00000 0.00000 0.00000 - C 0.10345 3.63857 -0.14357 -0.02354 -0.02148 0.00723 615.60198 -833.00927 -1018.05266 -0.01365 0.00000 0.00000 0.00000 - C 1.51133 3.61313 -0.04943 0.00084 0.05291 0.00454 -1011.36936 824.04351 -1901.90663 0.00362 0.00000 0.00000 0.00000 - C 0.60320 2.42280 10.37111 0.00895 0.04960 -0.01531 -326.37207 -639.53615 -1639.07989 0.01593 0.00000 0.00000 0.00000 - C 3.43663 2.56171 9.90772 0.07457 -0.05048 0.00703 1159.96901 257.86782 2317.02605 0.02027 0.00000 0.00000 0.00000 - C 1.29733 3.63051 10.17277 0.02098 0.06567 -0.01107 79.47058 -219.16564 -629.13102 -0.00669 0.00000 0.00000 0.00000 - C 2.74629 3.72692 9.91859 -0.05441 0.03295 0.01950 6.89409 1009.24995 170.09214 0.01731 0.00000 0.00000 0.00000 - C 3.60143 -0.04765 -0.14040 0.00899 0.01012 0.01022 -1884.06567 -796.20738 -592.37426 -0.00085 0.00000 0.00000 0.00000 - C 6.46784 -0.04292 -0.12497 0.02197 0.02091 -0.02817 -1086.29644 -77.80045 42.14288 0.03411 0.00000 0.00000 0.00000 - C 4.32316 1.20581 -0.13580 0.03299 -0.04866 -0.01439 93.99720 1179.15872 -551.14599 -0.00193 0.00000 0.00000 0.00000 - C 5.76314 1.15411 -0.19666 -0.01193 0.06952 0.00224 -1396.20108 -1687.38333 1332.80599 -0.01815 0.00000 0.00000 0.00000 - C 4.97363 -0.00373 9.88199 -0.07365 0.03943 0.02141 248.04080 564.92571 960.12018 -0.02118 0.00000 0.00000 0.00000 - C 7.69382 0.07755 10.37230 0.08642 -0.01684 -0.02198 122.75365 251.33433 -1472.66000 0.01150 0.00000 0.00000 0.00000 - C 5.69424 1.23942 10.06191 -0.05760 0.00800 0.00512 274.53475 364.81675 -399.98545 -0.01515 0.00000 0.00000 0.00000 - C 7.09169 1.30008 10.36827 -0.07953 0.00980 -0.02188 654.59321 -149.73644 532.34142 0.03594 0.00000 0.00000 0.00000 - C 3.65454 2.41501 -0.17132 -0.03309 -0.00864 0.02073 -318.17604 -1193.03084 -384.78136 0.02351 0.00000 0.00000 0.00000 - C 6.49511 2.45659 -0.28518 -0.04523 -0.03411 0.01725 896.63545 63.79918 -1271.82460 -0.01342 0.00000 0.00000 0.00000 - C 4.30343 3.61645 -0.19442 0.05318 0.06325 -0.01117 560.29566 330.00230 391.50049 -0.01259 0.00000 0.00000 0.00000 - C 5.78549 3.71605 -0.29565 -0.04918 -0.08267 0.01526 -1121.15308 -735.01115 142.29835 -0.00742 0.00000 0.00000 0.00000 - C 4.88470 2.46018 10.02926 0.01716 0.00738 -0.01141 414.87118 -983.91066 805.69497 -0.02794 0.00000 0.00000 0.00000 - C 7.69919 2.53398 10.38205 0.03541 0.01566 -0.00318 -11.24312 622.20220 782.56663 -0.01184 0.00000 0.00000 0.00000 - C 5.59792 3.69534 10.08286 0.00892 0.00366 -0.01102 1117.19628 -902.41711 -431.19854 0.03938 0.00000 0.00000 0.00000 - C 7.01125 3.80793 10.20891 -0.00445 -0.07034 0.02442 -773.79458 16.07230 -422.56475 -0.00714 0.00000 0.00000 0.00000 -32 -time= 147.000 (fs) Energy= -186.46918 (Hartree) Temperature= 1223.380 (Given Temp.= 952.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.61979 -0.04605 -0.19046 -0.00906 -0.02225 0.03115 833.84288 774.68699 482.93359 -0.00751 0.00000 0.00000 0.00000 - C 2.19544 -0.00375 -0.04090 -0.02628 -0.02069 -0.01434 82.69034 14.52009 -456.31622 0.00242 0.00000 0.00000 0.00000 - C 0.01377 1.16681 0.06745 0.05179 0.01694 -0.04155 -1825.40379 -1355.34949 342.02528 -0.00426 0.00000 0.00000 0.00000 - C 1.48102 1.24738 -0.05147 -0.00977 -0.04508 0.03090 -187.55615 1215.18082 426.88740 -0.01011 0.00000 0.00000 0.00000 - C 0.65405 0.01476 10.18552 -0.00741 -0.00778 0.03121 603.37226 -416.72949 -776.22186 -0.03599 0.00000 0.00000 0.00000 - C 3.39693 0.05737 9.89153 0.08596 0.01899 -0.00544 1307.73057 135.86209 8.98948 -0.03327 0.00000 0.00000 0.00000 - C 1.41237 1.27638 10.24177 -0.06117 -0.04284 -0.01513 1784.24613 -173.97418 1164.41105 0.00091 0.00000 0.00000 0.00000 - C 2.78198 1.34937 9.97176 -0.01562 -0.05290 0.00886 1075.97374 342.24083 671.27089 0.02248 0.00000 0.00000 0.00000 - C 7.85186 2.38425 -0.09513 0.04038 0.03890 -0.00576 -1278.64785 1002.45482 187.28542 0.02740 0.00000 0.00000 0.00000 - C 2.23407 2.42805 0.03372 -0.01292 -0.00239 -0.03318 -344.50812 868.61306 1361.32263 -0.00105 0.00000 0.00000 0.00000 - C 0.10898 3.62882 -0.15406 -0.03632 -0.00679 0.00781 552.79280 -975.27540 -1049.24865 -0.01370 0.00000 0.00000 0.00000 - C 1.50063 3.62413 -0.06942 0.01444 0.04195 0.01086 -1069.39618 1099.67867 -1998.40021 0.00645 0.00000 0.00000 0.00000 - C 0.60012 2.41813 10.35307 0.01812 0.05218 -0.01024 -308.13894 -467.17860 -1804.14896 0.01477 0.00000 0.00000 0.00000 - C 3.45211 2.56229 9.93260 0.05878 -0.03867 0.00259 1548.33206 58.52490 2488.08562 0.01777 0.00000 0.00000 0.00000 - C 1.29907 3.63098 10.16563 0.01985 0.06243 -0.01173 173.68520 47.28279 -714.64129 -0.00303 0.00000 0.00000 0.00000 - C 2.74405 3.73903 9.92122 -0.03988 0.01405 0.01971 -224.52008 1211.11382 263.52294 0.01175 0.00000 0.00000 0.00000 - C 3.58182 -0.05566 -0.14625 0.03522 0.02036 0.01076 -1960.53174 -801.59296 -584.90051 -0.00265 0.00000 0.00000 0.00000 - C 6.45725 -0.04285 -0.12573 0.02862 0.00720 -0.02672 -1058.88321 6.54099 -75.29994 0.02792 0.00000 0.00000 0.00000 - C 4.32556 1.21625 -0.14226 0.01764 -0.07269 -0.01072 240.27714 1043.65455 -646.03238 0.00189 0.00000 0.00000 0.00000 - C 5.74782 1.13918 -0.18242 0.00358 0.08389 -0.00482 -1532.07707 -1493.98115 1423.52903 -0.01553 0.00000 0.00000 0.00000 - C 4.97312 0.00394 9.89309 -0.06633 0.02328 0.01845 -50.65051 767.33860 1109.79362 -0.02428 0.00000 0.00000 0.00000 - C 7.69880 0.07950 10.35574 0.08256 -0.02101 -0.01988 498.40273 194.88800 -1655.99785 0.00894 0.00000 0.00000 0.00000 - C 5.69470 1.24363 10.05789 -0.05183 0.00016 0.01018 45.85416 421.11341 -402.56360 -0.01181 0.00000 0.00000 0.00000 - C 7.09524 1.29891 10.37298 -0.07907 0.01528 -0.02401 355.63099 -117.08566 471.52648 0.03395 0.00000 0.00000 0.00000 - C 3.64976 2.40198 -0.17452 -0.02819 0.02185 0.02203 -478.52572 -1302.48683 -319.88888 0.02275 0.00000 0.00000 0.00000 - C 6.50270 2.45581 -0.29794 -0.06739 -0.03651 0.02185 758.53032 -77.65307 -1275.79768 -0.01537 0.00000 0.00000 0.00000 - C 4.31164 3.62265 -0.19074 0.03052 0.04338 -0.01233 820.97838 619.58289 367.74759 -0.01451 0.00000 0.00000 0.00000 - C 5.77150 3.70473 -0.29349 -0.03229 -0.06806 0.01388 -1398.97229 -1131.97199 215.99258 -0.00414 0.00000 0.00000 0.00000 - C 4.88984 2.45005 10.03732 0.01948 0.01905 -0.01149 513.24109 -1012.40188 806.14865 -0.02190 0.00000 0.00000 0.00000 - C 7.70058 2.54125 10.39022 0.03311 0.00451 -0.00706 138.91047 726.81185 816.69423 -0.01248 0.00000 0.00000 0.00000 - C 5.61016 3.68593 10.07781 -0.00947 0.01634 -0.01041 1223.21561 -941.78928 -504.41994 0.03525 0.00000 0.00000 0.00000 - C 7.00286 3.80510 10.20547 0.01295 -0.06308 0.02469 -839.89522 -282.61918 -344.28850 -0.00306 0.00000 0.00000 0.00000 -32 -time= 148.000 (fs) Energy= -186.46274 (Hartree) Temperature= 1347.307 (Given Temp.= 951.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.61135 -0.03880 -0.18403 -0.03134 -0.04465 0.02421 843.92316 725.18557 643.61244 -0.00423 0.00000 0.00000 0.00000 - C 2.19520 -0.00448 -0.04634 -0.04198 -0.01064 -0.01463 -24.30982 -72.68317 -543.97230 0.00604 0.00000 0.00000 0.00000 - C -0.00335 1.15319 0.06931 0.06779 0.04857 -0.03775 -1711.46624 -1362.31275 185.13908 -0.00156 0.00000 0.00000 0.00000 - C 1.47862 1.25833 -0.04564 -0.01364 -0.05307 0.03071 -240.04780 1094.23176 583.24777 -0.01433 0.00000 0.00000 0.00000 - C 0.66012 0.01002 10.17863 -0.00793 -0.00128 0.03149 607.04292 -474.12110 -688.71307 -0.03243 0.00000 0.00000 0.00000 - C 3.41442 0.05961 9.89139 0.07614 0.02072 -0.00242 1749.74738 224.56798 -13.66600 -0.02825 0.00000 0.00000 0.00000 - C 1.42865 1.27271 10.25345 -0.07271 -0.03858 -0.01916 1628.01820 -366.41565 1167.93446 -0.00346 0.00000 0.00000 0.00000 - C 2.79270 1.35074 9.97924 -0.01099 -0.05055 0.01003 1072.23725 137.10865 748.09754 0.02558 0.00000 0.00000 0.00000 - C 7.84005 2.39652 -0.09340 0.05451 0.01849 -0.00545 -1181.39662 1226.44156 173.69148 0.02543 0.00000 0.00000 0.00000 - C 2.22987 2.43714 0.04671 -0.01404 -0.00493 -0.03873 -419.58981 909.09779 1299.49832 -0.00449 0.00000 0.00000 0.00000 - C 0.11328 3.61821 -0.16483 -0.04765 0.00907 0.00861 430.49955 -1061.03965 -1077.20618 -0.01313 0.00000 0.00000 0.00000 - C 1.48993 3.63755 -0.09010 0.02766 0.02795 0.01724 -1070.33697 1342.31820 -2068.73466 0.00892 0.00000 0.00000 0.00000 - C 0.59763 2.41541 10.33354 0.02778 0.05257 -0.00483 -249.00697 -272.37251 -1952.96365 0.01233 0.00000 0.00000 0.00000 - C 3.47100 2.56126 9.95904 0.03743 -0.02588 -0.00241 1888.74301 -102.60933 2644.18945 0.01398 0.00000 0.00000 0.00000 - C 1.30175 3.63414 10.15756 0.01850 0.05637 -0.01202 268.27574 315.68630 -806.22593 0.00176 0.00000 0.00000 0.00000 - C 2.73997 3.75244 9.92485 -0.02066 -0.00550 0.01984 -407.31101 1341.53511 362.73514 0.00507 0.00000 0.00000 0.00000 - C 3.56257 -0.06328 -0.15198 0.06161 0.02838 0.01085 -1924.98614 -761.70157 -573.22793 -0.00429 0.00000 0.00000 0.00000 - C 6.44726 -0.04247 -0.12766 0.03201 -0.00717 -0.02496 -998.86977 37.57403 -193.38702 0.01903 0.00000 0.00000 0.00000 - C 4.32885 1.22420 -0.14956 -0.00031 -0.09070 -0.00687 329.36184 795.20056 -729.32292 0.00649 0.00000 0.00000 0.00000 - C 5.73176 1.12693 -0.16756 0.02148 0.09237 -0.01199 -1606.20610 -1224.13757 1486.00329 -0.01184 0.00000 0.00000 0.00000 - C 4.96976 0.01305 9.90562 -0.05655 0.00632 0.01472 -335.85417 911.13976 1253.02018 -0.02714 0.00000 0.00000 0.00000 - C 7.70759 0.08067 10.33737 0.07264 -0.02319 -0.01715 878.78133 116.85065 -1837.19282 0.00493 0.00000 0.00000 0.00000 - C 5.69298 1.24809 10.05406 -0.04419 -0.00848 0.01529 -172.01231 446.33929 -382.72181 -0.00760 0.00000 0.00000 0.00000 - C 7.09564 1.29832 10.37695 -0.07351 0.01775 -0.02591 39.92650 -58.91088 396.83992 0.03006 0.00000 0.00000 0.00000 - C 3.64349 2.38913 -0.17697 -0.02243 0.05007 0.02306 -626.40372 -1285.46528 -244.79746 0.02038 0.00000 0.00000 0.00000 - C 6.50786 2.45343 -0.31051 -0.08664 -0.03701 0.02647 516.00000 -237.52099 -1257.24937 -0.01701 0.00000 0.00000 0.00000 - C 4.32163 3.63105 -0.18737 0.00365 0.02171 -0.01311 998.69882 840.31230 336.71200 -0.01512 0.00000 0.00000 0.00000 - C 5.75532 3.68985 -0.29061 -0.01078 -0.04844 0.01208 -1617.94112 -1487.60399 287.65471 -0.00029 0.00000 0.00000 0.00000 - C 4.89610 2.44015 10.04537 0.02137 0.03157 -0.01150 626.07565 -990.38909 804.24524 -0.01426 0.00000 0.00000 0.00000 - C 7.70346 2.54913 10.39856 0.02892 -0.00838 -0.01103 287.91487 788.38633 834.26044 -0.01220 0.00000 0.00000 0.00000 - C 5.62270 3.67665 10.07203 -0.02918 0.02835 -0.00927 1254.25817 -927.19903 -578.16207 0.02998 0.00000 0.00000 0.00000 - C 6.99452 3.79943 10.20288 0.03298 -0.05184 0.02453 -833.76581 -567.49327 -259.33830 0.00166 0.00000 0.00000 0.00000 -32 -time= 149.000 (fs) Energy= -186.44975 (Hartree) Temperature= 1430.733 (Given Temp.= 950.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.60378 -0.03305 -0.17621 -0.05316 -0.06722 0.01613 756.82239 575.08679 781.51866 -0.00050 0.00000 0.00000 0.00000 - C 2.19316 -0.00570 -0.05269 -0.05495 0.00007 -0.01429 -203.92685 -121.83988 -635.74017 0.00939 0.00000 0.00000 0.00000 - C -0.01852 1.14088 0.06965 0.08277 0.08020 -0.03264 -1516.84290 -1230.28460 34.88769 0.00177 0.00000 0.00000 0.00000 - C 1.47551 1.26761 -0.03818 -0.01627 -0.05848 0.02944 -311.05955 928.50709 745.48175 -0.01796 0.00000 0.00000 0.00000 - C 0.66619 0.00496 10.17271 -0.00853 0.00659 0.03112 606.48136 -505.40658 -592.49799 -0.02656 0.00000 0.00000 0.00000 - C 3.43611 0.06286 9.89115 0.06105 0.02011 0.00101 2168.52285 324.82674 -24.67706 -0.02200 0.00000 0.00000 0.00000 - C 1.44273 1.26721 10.26495 -0.08132 -0.03190 -0.02363 1407.98697 -550.26278 1150.24645 -0.00837 0.00000 0.00000 0.00000 - C 2.80354 1.35004 9.98755 -0.00596 -0.04582 0.01123 1084.00626 -70.11582 831.48267 0.02791 0.00000 0.00000 0.00000 - C 7.82991 2.41023 -0.09180 0.06354 -0.00256 -0.00558 -1014.26355 1371.84867 160.00921 0.02228 0.00000 0.00000 0.00000 - C 2.22485 2.44651 0.05877 -0.01486 -0.00750 -0.04399 -502.10205 937.73855 1205.86587 -0.00866 0.00000 0.00000 0.00000 - C 0.11580 3.60740 -0.17583 -0.05623 0.02539 0.00965 251.60046 -1080.36173 -1099.35963 -0.01171 0.00000 0.00000 0.00000 - C 1.47982 3.65289 -0.11119 0.03869 0.01170 0.02330 -1011.22867 1534.23798 -2108.27723 0.01102 0.00000 0.00000 0.00000 - C 0.59619 2.41477 10.31274 0.03699 0.05087 0.00113 -144.59746 -63.93789 -2079.94474 0.00869 0.00000 0.00000 0.00000 - C 3.49251 2.55908 9.98682 0.01221 -0.01424 -0.00767 2150.71507 -218.10470 2778.12019 0.00921 0.00000 0.00000 0.00000 - C 1.30537 3.63986 10.14855 0.01714 0.04758 -0.01197 361.48012 572.32692 -901.21041 0.00728 0.00000 0.00000 0.00000 - C 2.73480 3.76636 9.92952 0.00160 -0.02300 0.01988 -517.24633 1391.32545 466.76531 -0.00223 0.00000 0.00000 0.00000 - C 3.54489 -0.07011 -0.15756 0.08574 0.03440 0.01068 -1768.24649 -682.70222 -558.38952 -0.00596 0.00000 0.00000 0.00000 - C 6.43809 -0.04238 -0.13076 0.03266 -0.02006 -0.02261 -917.34985 9.17167 -309.93187 0.00823 0.00000 0.00000 0.00000 - C 4.33231 1.22873 -0.15754 -0.02063 -0.10102 -0.00306 345.98742 453.31823 -798.24070 0.01126 0.00000 0.00000 0.00000 - C 5.71573 1.11795 -0.15240 0.04110 0.09469 -0.01876 -1602.55966 -898.57282 1516.09099 -0.00740 0.00000 0.00000 0.00000 - C 4.96382 0.02293 9.91946 -0.04411 -0.01011 0.01010 -594.35013 987.65435 1383.87284 -0.02929 0.00000 0.00000 0.00000 - C 7.71994 0.08092 10.31727 0.05725 -0.02279 -0.01341 1235.20621 24.73243 -2010.18012 -0.00023 0.00000 0.00000 0.00000 - C 5.68929 1.25244 10.05067 -0.03473 -0.01749 0.02022 -369.06517 434.65131 -338.62970 -0.00295 0.00000 0.00000 0.00000 - C 7.09294 1.29845 10.38004 -0.06316 0.01671 -0.02767 -270.10794 13.26308 308.45306 0.02434 0.00000 0.00000 0.00000 - C 3.63593 2.37770 -0.17857 -0.01605 0.07232 0.02381 -755.80688 -1142.87049 -160.18457 0.01653 0.00000 0.00000 0.00000 - C 6.50962 2.44936 -0.32265 -0.10051 -0.03632 0.03129 176.14379 -407.66583 -1213.34381 -0.01894 0.00000 0.00000 0.00000 - C 4.33232 3.64083 -0.18438 -0.02628 0.00049 -0.01343 1068.67029 978.34439 299.38130 -0.01381 0.00000 0.00000 0.00000 - C 5.73780 3.67211 -0.28707 0.01433 -0.02609 0.00966 -1751.93277 -1774.45094 354.65601 0.00447 0.00000 0.00000 0.00000 - C 4.90361 2.43104 10.05336 0.02259 0.04443 -0.01139 750.99520 -910.30569 799.23634 -0.00534 0.00000 0.00000 0.00000 - C 7.70772 2.55709 10.40689 0.02349 -0.02203 -0.01498 426.46879 795.79182 832.88582 -0.01100 0.00000 0.00000 0.00000 - C 5.63469 3.66808 10.06554 -0.04826 0.03868 -0.00741 1198.72251 -857.31811 -649.05011 0.02375 0.00000 0.00000 0.00000 - C 6.98713 3.79124 10.20118 0.05375 -0.03761 0.02369 -739.12345 -818.62541 -169.29655 0.00678 0.00000 0.00000 0.00000 -32 -time= 150.000 (fs) Energy= -186.43184 (Hartree) Temperature= 1468.263 (Given Temp.= 949.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59809 -0.02986 -0.16732 -0.07229 -0.08606 0.00791 569.35325 318.93992 888.89350 0.00262 0.00000 0.00000 0.00000 - C 2.18869 -0.00697 -0.05997 -0.06267 0.01089 -0.01347 -446.96071 -127.63318 -728.02427 0.01227 0.00000 0.00000 0.00000 - C -0.03094 1.13137 0.06864 0.09486 0.10724 -0.02714 -1241.80132 -951.83003 -101.65365 0.00484 0.00000 0.00000 0.00000 - C 1.47156 1.27488 -0.02911 -0.01793 -0.06104 0.02719 -395.51665 727.01575 907.47588 -0.02062 0.00000 0.00000 0.00000 - C 0.67219 -0.00006 10.16780 -0.00921 0.01562 0.03007 600.61595 -502.72816 -490.17380 -0.01865 0.00000 0.00000 0.00000 - C 3.46146 0.06712 9.89093 0.04009 0.01720 0.00472 2535.47885 426.26617 -21.62794 -0.01443 0.00000 0.00000 0.00000 - C 1.45407 1.26008 10.27603 -0.08594 -0.02324 -0.02852 1133.67344 -712.90072 1107.56085 -0.01364 0.00000 0.00000 0.00000 - C 2.81467 1.34736 9.99676 -0.00141 -0.03904 0.01262 1112.85327 -267.79378 920.61440 0.02896 0.00000 0.00000 0.00000 - C 7.82195 2.42453 -0.09035 0.06543 -0.02316 -0.00644 -795.62551 1429.47801 144.37391 0.01866 0.00000 0.00000 0.00000 - C 2.21895 2.45604 0.06957 -0.01510 -0.01005 -0.04876 -590.10275 952.77232 1079.67947 -0.01315 0.00000 0.00000 0.00000 - C 0.11606 3.59714 -0.18696 -0.06086 0.04147 0.01082 25.88694 -1026.70519 -1113.33815 -0.00917 0.00000 0.00000 0.00000 - C 1.47084 3.66949 -0.13233 0.04594 -0.00595 0.02887 -897.73853 1660.40553 -2114.77234 0.01269 0.00000 0.00000 0.00000 - C 0.59624 2.41625 10.29095 0.04487 0.04727 0.00766 4.97013 148.43215 -2178.95726 0.00406 0.00000 0.00000 0.00000 - C 3.51561 2.55619 10.01567 -0.01497 -0.00505 -0.01297 2309.83842 -289.33269 2884.28983 0.00376 0.00000 0.00000 0.00000 - C 1.30989 3.64788 10.13858 0.01608 0.03629 -0.01155 452.17571 802.54412 -996.91183 0.01310 0.00000 0.00000 0.00000 - C 2.72944 3.77999 9.93526 0.02520 -0.03691 0.01976 -536.25851 1363.30184 574.32829 -0.00976 0.00000 0.00000 0.00000 - C 3.52996 -0.07582 -0.16297 0.10471 0.03895 0.01041 -1493.16677 -571.01252 -540.96726 -0.00780 0.00000 0.00000 0.00000 - C 6.42984 -0.04314 -0.13497 0.03136 -0.02994 -0.01951 -824.71772 -75.37186 -421.18853 -0.00309 0.00000 0.00000 0.00000 - C 4.33507 1.22921 -0.16605 -0.04225 -0.10305 0.00052 275.84887 47.86477 -851.02459 0.01551 0.00000 0.00000 0.00000 - C 5.70065 1.11253 -0.13728 0.06095 0.09128 -0.02496 -1508.37596 -542.13763 1512.30672 -0.00280 0.00000 0.00000 0.00000 - C 4.95571 0.03287 9.93442 -0.02849 -0.02504 0.00481 -810.94690 994.10299 1495.76502 -0.03014 0.00000 0.00000 0.00000 - C 7.73533 0.08021 10.29559 0.03761 -0.01993 -0.00856 1539.48049 -70.59418 -2167.34388 -0.00605 0.00000 0.00000 0.00000 - C 5.68395 1.25626 10.04798 -0.02364 -0.02632 0.02478 -534.64030 382.24710 -269.81132 0.00159 0.00000 0.00000 0.00000 - C 7.08743 1.29930 10.38210 -0.04883 0.01247 -0.02936 -551.22152 84.73901 206.60790 0.01708 0.00000 0.00000 0.00000 - C 3.62732 2.36876 -0.17924 -0.00916 0.08653 0.02425 -861.53281 -893.44305 -67.27024 0.01161 0.00000 0.00000 0.00000 - C 6.50721 2.44354 -0.33406 -0.10682 -0.03510 0.03654 -240.96465 -581.93803 -1141.28197 -0.02153 0.00000 0.00000 0.00000 - C 4.34242 3.65112 -0.18181 -0.05746 -0.01860 -0.01327 1010.68110 1029.25252 257.44767 -0.01041 0.00000 0.00000 0.00000 - C 5.72002 3.65237 -0.28293 0.04114 -0.00338 0.00650 -1778.64392 -1973.59986 413.30452 0.01038 0.00000 0.00000 0.00000 - C 4.91245 2.42337 10.06127 0.02273 0.05685 -0.01128 884.21989 -767.46621 790.87215 0.00454 0.00000 0.00000 0.00000 - C 7.71320 2.56451 10.41500 0.01751 -0.03549 -0.01879 547.30318 742.16159 811.01454 -0.00890 0.00000 0.00000 0.00000 - C 5.64523 3.66072 10.05841 -0.06421 0.04694 -0.00473 1054.07251 -736.17971 -712.83611 0.01662 0.00000 0.00000 0.00000 - C 6.98164 3.78105 10.20041 0.07262 -0.02163 0.02201 -548.23746 -1018.85699 -77.35151 0.01187 0.00000 0.00000 0.00000 -32 -time= 151.000 (fs) Energy= -186.41242 (Hartree) Temperature= 1471.562 (Given Temp.= 948.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59519 -0.03016 -0.15770 -0.08625 -0.09635 0.00079 289.33594 -30.55123 962.26102 0.00410 0.00000 0.00000 0.00000 - C 2.18137 -0.00785 -0.06815 -0.06301 0.02127 -0.01225 -731.95691 -87.32558 -817.67845 0.01457 0.00000 0.00000 0.00000 - C -0.03990 1.12595 0.06643 0.10181 0.12458 -0.02244 -896.56471 -541.24259 -220.97759 0.00668 0.00000 0.00000 0.00000 - C 1.46666 1.27990 -0.01848 -0.01891 -0.06061 0.02391 -489.06998 501.63536 1063.17041 -0.02181 0.00000 0.00000 0.00000 - C 0.67808 -0.00466 10.16395 -0.00981 0.02532 0.02834 588.69483 -459.27327 -385.11375 -0.00908 0.00000 0.00000 0.00000 - C 3.48965 0.07230 9.89090 0.01269 0.01237 0.00849 2818.87939 518.11331 -2.64518 -0.00547 0.00000 0.00000 0.00000 - C 1.46228 1.25165 10.28639 -0.08588 -0.01304 -0.03370 821.31298 -843.17224 1036.75495 -0.01919 0.00000 0.00000 0.00000 - C 2.82624 1.34292 10.00691 0.00176 -0.03077 0.01425 1156.93025 -444.87350 1015.30198 0.02834 0.00000 0.00000 0.00000 - C 7.81640 2.43849 -0.08912 0.05965 -0.04270 -0.00831 -554.76097 1395.81805 123.62985 0.01521 0.00000 0.00000 0.00000 - C 2.21214 2.46557 0.07879 -0.01458 -0.01255 -0.05287 -680.42063 953.08758 922.05209 -0.01753 0.00000 0.00000 0.00000 - C 0.11376 3.58816 -0.19814 -0.06093 0.05665 0.01216 -230.21190 -897.51902 -1117.62262 -0.00524 0.00000 0.00000 0.00000 - C 1.46340 3.68659 -0.15321 0.04826 -0.02422 0.03380 -743.87399 1709.84257 -2087.78691 0.01396 0.00000 0.00000 0.00000 - C 0.59818 2.41980 10.26851 0.05063 0.04198 0.01450 194.89143 354.93824 -2244.48033 -0.00138 0.00000 0.00000 0.00000 - C 3.53911 2.55295 10.04526 -0.04201 0.00141 -0.01837 2350.37140 -323.67612 2959.02492 -0.00202 0.00000 0.00000 0.00000 - C 1.31529 3.65780 10.12768 0.01551 0.02299 -0.01081 540.46651 991.99921 -1090.54940 0.01872 0.00000 0.00000 0.00000 - C 2.72490 3.79268 9.94210 0.04838 -0.04685 0.01930 -453.80479 1268.53550 683.66268 -0.01720 0.00000 0.00000 0.00000 - C 3.51878 -0.08014 -0.16818 0.11586 0.04253 0.01028 -1117.60003 -432.01941 -521.28622 -0.00976 0.00000 0.00000 0.00000 - C 6.42255 -0.04519 -0.14020 0.02912 -0.03627 -0.01555 -729.17516 -205.34440 -522.62879 -0.01345 0.00000 0.00000 0.00000 - C 4.33617 1.22535 -0.17492 -0.06301 -0.09740 0.00386 109.66512 -385.61573 -887.07991 0.01867 0.00000 0.00000 0.00000 - C 5.68746 1.11072 -0.12253 0.07864 0.08316 -0.03058 -1318.46678 -180.62913 1474.72137 0.00130 0.00000 0.00000 0.00000 - C 4.94603 0.04220 9.95025 -0.00889 -0.03789 -0.00071 -967.80244 932.92147 1583.30919 -0.02898 0.00000 0.00000 0.00000 - C 7.75301 0.07863 10.27258 0.01515 -0.01533 -0.00277 1767.66134 -158.00623 -2300.91296 -0.01200 0.00000 0.00000 0.00000 - C 5.67736 1.25914 10.04620 -0.01135 -0.03413 0.02875 -658.57324 288.16061 -177.21419 0.00546 0.00000 0.00000 0.00000 - C 7.07961 1.30071 10.38302 -0.03169 0.00579 -0.03103 -782.38313 141.24403 91.75782 0.00867 0.00000 0.00000 0.00000 - C 3.61793 2.36308 -0.17892 -0.00191 0.09231 0.02438 -938.93386 -567.80095 32.19946 0.00620 0.00000 0.00000 0.00000 - C 6.50018 2.43597 -0.34444 -0.10452 -0.03360 0.04237 -703.34232 -756.49101 -1038.11302 -0.02479 0.00000 0.00000 0.00000 - C 4.35056 3.66109 -0.17968 -0.08705 -0.03460 -0.01274 813.20901 996.87952 212.87890 -0.00538 0.00000 0.00000 0.00000 - C 5.70317 3.63161 -0.27834 0.06669 0.01782 0.00281 -1684.61900 -2076.56418 459.33544 0.01726 0.00000 0.00000 0.00000 - C 4.92265 2.41775 10.06905 0.02148 0.06789 -0.01118 1020.07082 -561.63639 778.69489 0.01503 0.00000 0.00000 0.00000 - C 7.71965 2.57077 10.42268 0.01169 -0.04780 -0.02247 645.92807 625.46997 768.02344 -0.00596 0.00000 0.00000 0.00000 - C 5.65353 3.65501 10.05076 -0.07440 0.05312 -0.00123 830.01307 -570.81381 -764.89124 0.00864 0.00000 0.00000 0.00000 - C 6.97899 3.76949 10.20053 0.08668 -0.00513 0.01930 -265.87033 -1156.09064 12.20216 0.01642 0.00000 0.00000 0.00000 -32 -time= 152.000 (fs) Energy= -186.39537 (Hartree) Temperature= 1463.540 (Given Temp.= 947.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.59582 -0.03454 -0.14766 -0.09317 -0.09419 -0.00453 -62.81191 -438.07139 1003.94044 0.00343 0.00000 0.00000 0.00000 - C 2.17110 -0.00786 -0.07717 -0.05501 0.03072 -0.01066 -1026.83243 -1.09179 -901.99230 0.01616 0.00000 0.00000 0.00000 - C -0.04493 1.12558 0.06318 0.10172 0.12824 -0.01934 -502.96705 -37.48844 -324.47534 0.00663 0.00000 0.00000 0.00000 - C 1.46078 1.28256 -0.00641 -0.01925 -0.05732 0.01968 -588.28539 266.04407 1206.37899 -0.02112 0.00000 0.00000 0.00000 - C 0.68379 -0.00836 10.16114 -0.01014 0.03493 0.02596 570.83815 -370.79949 -280.98217 0.00180 0.00000 0.00000 0.00000 - C 3.51950 0.07821 9.89123 -0.02082 0.00628 0.01202 2984.88310 590.96658 33.01362 0.00460 0.00000 0.00000 0.00000 - C 1.46720 1.24233 10.29575 -0.08095 -0.00166 -0.03880 491.95637 -931.81509 935.96088 -0.02483 0.00000 0.00000 0.00000 - C 2.83834 1.33699 10.01807 0.00287 -0.02155 0.01606 1210.54834 -592.36756 1115.87756 0.02597 0.00000 0.00000 0.00000 - C 7.81315 2.45120 -0.08818 0.04749 -0.06081 -0.01109 -325.32138 1271.44150 93.48127 0.01223 0.00000 0.00000 0.00000 - C 2.20445 2.47495 0.08614 -0.01332 -0.01492 -0.05625 -769.04425 938.19439 735.85215 -0.02150 0.00000 0.00000 0.00000 - C 0.10879 3.58122 -0.20925 -0.05669 0.07020 0.01357 -496.33513 -694.43387 -1110.98249 0.00007 0.00000 0.00000 0.00000 - C 1.45770 3.70335 -0.17350 0.04547 -0.04231 0.03804 -569.99856 1675.90956 -2028.56353 0.01496 0.00000 0.00000 0.00000 - C 0.60235 2.42526 10.24578 0.05379 0.03522 0.02122 416.20842 546.14495 -2272.92564 -0.00731 0.00000 0.00000 0.00000 - C 3.56178 2.54965 10.07525 -0.06671 0.00556 -0.02360 2267.00285 -330.63869 2999.55600 -0.00775 0.00000 0.00000 0.00000 - C 1.32157 3.66909 10.11588 0.01565 0.00854 -0.00972 627.46362 1128.53425 -1179.65914 0.02365 0.00000 0.00000 0.00000 - C 2.72222 3.80389 9.95002 0.06941 -0.05335 0.01850 -267.85325 1121.59305 792.27669 -0.02436 0.00000 0.00000 0.00000 - C 3.51205 -0.08284 -0.17317 0.11751 0.04541 0.01029 -673.59006 -269.91709 -498.77454 -0.01159 0.00000 0.00000 0.00000 - C 6.41619 -0.04885 -0.14629 0.02675 -0.03914 -0.01082 -635.45752 -366.46552 -609.09669 -0.02161 0.00000 0.00000 0.00000 - C 4.33465 1.21724 -0.18398 -0.07964 -0.08557 0.00711 -151.63786 -811.74579 -906.23599 0.02030 0.00000 0.00000 0.00000 - C 5.67707 1.11235 -0.10848 0.09122 0.07161 -0.03586 -1039.43205 162.87606 1404.54508 0.00429 0.00000 0.00000 0.00000 - C 4.93559 0.05030 9.96669 0.01528 -0.04832 -0.00588 -1043.86404 810.36154 1643.46722 -0.02519 0.00000 0.00000 0.00000 - C 7.77203 0.07634 10.24854 -0.00854 -0.01009 0.00363 1902.09701 -228.94697 -2404.43580 -0.01760 0.00000 0.00000 0.00000 - C 5.67003 1.26070 10.04557 0.00138 -0.03991 0.03199 -732.70314 155.75248 -63.09798 0.00825 0.00000 0.00000 0.00000 - C 7.07013 1.30243 10.38267 -0.01313 -0.00221 -0.03264 -947.21388 171.29406 -35.45292 -0.00027 0.00000 0.00000 0.00000 - C 3.60809 2.36107 -0.17756 0.00497 0.09062 0.02416 -984.42043 -201.17669 136.27023 0.00096 0.00000 0.00000 0.00000 - C 6.48845 2.42669 -0.35345 -0.09406 -0.03167 0.04869 -1172.14279 -928.35168 -900.88930 -0.02814 0.00000 0.00000 0.00000 - C 4.35534 3.67000 -0.17800 -0.11116 -0.04744 -0.01209 478.59120 890.73880 167.60262 0.00045 0.00000 0.00000 0.00000 - C 5.68847 3.61076 -0.27345 0.08715 0.03664 -0.00099 -1470.56322 -2084.26351 489.48811 0.02439 0.00000 0.00000 0.00000 - C 4.93416 2.41478 10.07668 0.01837 0.07642 -0.01116 1151.39079 -297.74699 762.56155 0.02559 0.00000 0.00000 0.00000 - C 7.72686 2.57526 10.42972 0.00665 -0.05821 -0.02604 721.02865 448.85114 703.86319 -0.00228 0.00000 0.00000 0.00000 - C 5.65902 3.65132 10.04276 -0.07666 0.05752 0.00311 549.40557 -369.55393 -800.62778 -0.00004 0.00000 0.00000 0.00000 - C 6.97988 3.75725 10.20147 0.09349 0.01081 0.01544 89.06024 -1223.82793 94.05600 0.01988 0.00000 0.00000 0.00000 -32 -time= 153.000 (fs) Energy= -186.38347 (Hartree) Temperature= 1467.330 (Given Temp.= 946.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.60039 -0.04304 -0.13746 -0.09262 -0.07878 -0.00796 -456.91548 -849.60150 1019.94793 0.00069 0.00000 0.00000 0.00000 - C 2.15816 -0.00658 -0.08695 -0.03956 0.03855 -0.00871 -1294.09914 128.09112 -978.33475 0.01695 0.00000 0.00000 0.00000 - C -0.04586 1.13059 0.05901 0.09394 0.11750 -0.01783 -92.62619 500.65395 -417.15245 0.00459 0.00000 0.00000 0.00000 - C 1.45388 1.28290 0.00690 -0.01892 -0.05133 0.01452 -689.80171 34.19405 1331.28269 -0.01854 0.00000 0.00000 0.00000 - C 0.68927 -0.01073 10.15933 -0.01009 0.04334 0.02301 548.11056 -236.82510 -181.60239 0.01346 0.00000 0.00000 0.00000 - C 3.54952 0.08459 9.89208 -0.05920 -0.00051 0.01492 3001.52902 638.02947 84.71580 0.01541 0.00000 0.00000 0.00000 - C 1.46888 1.23262 10.30381 -0.07147 0.01056 -0.04345 168.58839 -971.35628 805.42793 -0.03028 0.00000 0.00000 0.00000 - C 2.85099 1.32996 10.03029 0.00151 -0.01203 0.01786 1264.90378 -703.70889 1222.39820 0.02208 0.00000 0.00000 0.00000 - C 7.81178 2.46180 -0.08768 0.03157 -0.07679 -0.01448 -136.90678 1060.03086 50.07999 0.00959 0.00000 0.00000 0.00000 - C 2.19593 2.48404 0.09139 -0.01135 -0.01710 -0.05884 -851.91265 908.19883 524.90074 -0.02475 0.00000 0.00000 0.00000 - C 0.10127 3.57698 -0.22017 -0.04905 0.08109 0.01502 -752.11667 -423.37209 -1092.68962 0.00636 0.00000 0.00000 0.00000 - C 1.45372 3.71892 -0.19289 0.03808 -0.05934 0.04143 -398.61853 1556.41006 -1939.34983 0.01578 0.00000 0.00000 0.00000 - C 0.60892 2.43239 10.22315 0.05409 0.02726 0.02782 657.04833 713.36780 -2263.00951 -0.01339 0.00000 0.00000 0.00000 - C 3.58244 2.54646 10.10530 -0.08711 0.00806 -0.02816 2065.50877 -318.79775 3005.00826 -0.01317 0.00000 0.00000 0.00000 - C 1.32872 3.68113 10.10326 0.01661 -0.00591 -0.00828 715.22556 1203.85542 -1261.73552 0.02744 0.00000 0.00000 0.00000 - C 2.72237 3.81325 9.95900 0.08653 -0.05729 0.01744 14.81222 936.30917 897.77655 -0.03104 0.00000 0.00000 0.00000 - C 3.51002 -0.08372 -0.17790 0.10941 0.04755 0.01038 -202.75361 -88.29992 -472.90559 -0.01292 0.00000 0.00000 0.00000 - C 6.41074 -0.05429 -0.15305 0.02474 -0.03907 -0.00546 -545.08454 -543.92331 -675.87401 -0.02662 0.00000 0.00000 0.00000 - C 4.32973 1.20524 -0.19306 -0.08860 -0.06905 0.01058 -491.92689 -1200.07073 -907.96120 0.02024 0.00000 0.00000 0.00000 - C 5.67015 1.11705 -0.09546 0.09569 0.05737 -0.04097 -691.96545 469.80872 1302.70714 0.00561 0.00000 0.00000 0.00000 - C 4.92543 0.05666 9.98345 0.04385 -0.05634 -0.01021 -1016.03817 635.36031 1676.12117 -0.01868 0.00000 0.00000 0.00000 - C 7.79136 0.07355 10.22381 -0.03187 -0.00523 0.01038 1932.58002 -279.39604 -2473.10597 -0.02254 0.00000 0.00000 0.00000 - C 5.66251 1.26063 10.04627 0.01371 -0.04257 0.03453 -752.46424 -6.70032 69.26580 0.00978 0.00000 0.00000 0.00000 - C 7.05978 1.30411 10.38093 0.00549 -0.01043 -0.03410 -1035.52768 167.98807 -174.00390 -0.00892 0.00000 0.00000 0.00000 - C 3.59811 2.36280 -0.17513 0.01068 0.08322 0.02348 -997.87123 173.00616 242.65297 -0.00345 0.00000 0.00000 0.00000 - C 6.47237 2.41575 -0.36073 -0.07698 -0.02909 0.05494 -1608.74159 -1093.98808 -727.53493 -0.03054 0.00000 0.00000 0.00000 - C 4.35562 3.67722 -0.17677 -0.12555 -0.05757 -0.01156 27.69658 722.24520 122.61353 0.00596 0.00000 0.00000 0.00000 - C 5.67691 3.59074 -0.26842 0.09847 0.05289 -0.00439 -1155.26627 -2002.90755 502.43220 0.03080 0.00000 0.00000 0.00000 - C 4.94685 2.41491 10.08410 0.01306 0.08118 -0.01111 1268.89102 13.34983 742.24571 0.03552 0.00000 0.00000 0.00000 - C 7.73461 2.57745 10.43591 0.00287 -0.06596 -0.02955 774.17822 219.65782 618.88215 0.00182 0.00000 0.00000 0.00000 - C 5.66148 3.64991 10.03460 -0.06994 0.06040 0.00822 246.09809 -140.50514 -815.48194 -0.00906 0.00000 0.00000 0.00000 - C 6.98473 3.74504 10.20310 0.09195 0.02545 0.01035 485.46624 -1221.10416 162.28287 0.02183 0.00000 0.00000 0.00000 -32 -time= 154.000 (fs) Energy= -186.37748 (Hartree) Temperature= 1495.918 (Given Temp.= 945.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.60898 -0.05509 -0.12729 -0.08572 -0.05301 -0.01032 -859.21008 -1205.58224 1017.04054 -0.00326 0.00000 0.00000 0.00000 - C 2.14317 -0.00364 -0.09739 -0.01898 0.04403 -0.00640 -1498.76256 293.69861 -1044.12333 0.01682 0.00000 0.00000 0.00000 - C -0.04287 1.14067 0.05397 0.07937 0.09524 -0.01709 298.80670 1008.68002 -504.42158 0.00121 0.00000 0.00000 0.00000 - C 1.44599 1.28110 0.02122 -0.01750 -0.04281 0.00858 -789.82343 -180.20125 1432.03149 -0.01441 0.00000 0.00000 0.00000 - C 0.69449 -0.01135 10.15842 -0.00956 0.04937 0.01950 522.16355 -62.03059 -90.43443 0.02520 0.00000 0.00000 0.00000 - C 3.57794 0.09114 9.89358 -0.09951 -0.00754 0.01693 2842.82923 654.94958 149.89437 0.02629 0.00000 0.00000 0.00000 - C 1.46762 1.22306 10.31028 -0.05818 0.02330 -0.04737 -126.29055 -956.10080 647.17222 -0.03526 0.00000 0.00000 0.00000 - C 2.86408 1.32220 10.04363 -0.00244 -0.00267 0.01943 1309.04950 -775.21245 1333.88869 0.01713 0.00000 0.00000 0.00000 - C 7.81170 2.46950 -0.08777 0.01496 -0.08949 -0.01808 -8.52410 769.49037 -9.18044 0.00696 0.00000 0.00000 0.00000 - C 2.18668 2.49267 0.09433 -0.00885 -0.01914 -0.06047 -924.99232 863.60018 293.68442 -0.02706 0.00000 0.00000 0.00000 - C 0.09147 3.57603 -0.23080 -0.03955 0.08789 0.01654 -980.41681 -95.75635 -1062.30477 0.01295 0.00000 0.00000 0.00000 - C 1.45121 3.73245 -0.21112 0.02749 -0.07396 0.04382 -250.72610 1353.91435 -1823.41776 0.01643 0.00000 0.00000 0.00000 - C 0.61795 2.44089 10.20101 0.05160 0.01835 0.03437 903.66102 849.08403 -2213.88489 -0.01913 0.00000 0.00000 0.00000 - C 3.60005 2.54351 10.13507 -0.10149 0.00963 -0.03209 1761.70446 -294.49441 2976.69385 -0.01808 0.00000 0.00000 0.00000 - C 1.33678 3.69328 10.08992 0.01840 -0.01910 -0.00646 806.31238 1215.02860 -1334.17761 0.02967 0.00000 0.00000 0.00000 - C 2.72615 3.82049 9.96898 0.09835 -0.05944 0.01625 378.37581 723.89055 997.81561 -0.03699 0.00000 0.00000 0.00000 - C 3.51252 -0.08263 -0.18234 0.09248 0.04827 0.01047 250.29687 108.60756 -443.45332 -0.01310 0.00000 0.00000 0.00000 - C 6.40617 -0.06153 -0.16024 0.02317 -0.03661 0.00028 -457.53441 -724.15365 -718.96082 -0.02838 0.00000 0.00000 0.00000 - C 4.32095 1.18998 -0.20197 -0.08717 -0.04868 0.01450 -878.41805 -1525.72103 -890.66533 0.01858 0.00000 0.00000 0.00000 - C 5.66704 1.12429 -0.08376 0.09021 0.04061 -0.04596 -311.08773 724.60004 1169.76208 0.00500 0.00000 0.00000 0.00000 - C 4.91681 0.06084 10.00028 0.07489 -0.06181 -0.01346 -862.39456 417.93606 1683.38199 -0.01001 0.00000 0.00000 0.00000 - C 7.80992 0.07045 10.19877 -0.05330 -0.00149 0.01735 1856.61392 -309.69308 -2503.44256 -0.02657 0.00000 0.00000 0.00000 - C 5.65533 1.25878 10.04843 0.02472 -0.04109 0.03635 -717.43428 -185.54425 216.24224 0.01015 0.00000 0.00000 0.00000 - C 7.04934 1.30540 10.37770 0.02301 -0.01818 -0.03522 -1043.42896 129.22780 -322.26102 -0.01640 0.00000 0.00000 0.00000 - C 3.58828 2.36808 -0.17165 0.01440 0.07170 0.02240 -982.85606 527.39411 348.45577 -0.00661 0.00000 0.00000 0.00000 - C 6.45257 2.40326 -0.36591 -0.05508 -0.02542 0.06047 -1979.82903 -1248.75788 -518.70339 -0.03086 0.00000 0.00000 0.00000 - C 4.35064 3.68225 -0.17600 -0.12712 -0.06559 -0.01134 -498.33025 502.25211 77.78871 0.01019 0.00000 0.00000 0.00000 - C 5.66915 3.57233 -0.26343 0.09790 0.06692 -0.00706 -776.57745 -1840.84263 499.05968 0.03543 0.00000 0.00000 0.00000 - C 4.96047 2.41845 10.09128 0.00526 0.08100 -0.01091 1361.61571 354.37947 717.84117 0.04405 0.00000 0.00000 0.00000 - C 7.74270 2.57695 10.44104 0.00057 -0.07059 -0.03310 809.38484 -50.59201 513.40203 0.00587 0.00000 0.00000 0.00000 - C 5.66108 3.65100 10.02655 -0.05505 0.06195 0.01396 -40.02185 108.76694 -805.31935 -0.01789 0.00000 0.00000 0.00000 - C 6.99359 3.73353 10.20520 0.08280 0.03824 0.00426 885.84459 -1150.81776 210.59574 0.02207 0.00000 0.00000 0.00000 -32 -time= 155.000 (fs) Energy= -186.37636 (Hartree) Temperature= 1547.935 (Given Temp.= 944.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.62137 -0.06967 -0.11730 -0.07444 -0.02202 -0.01245 -1239.14042 -1457.09784 998.86084 -0.00713 0.00000 0.00000 0.00000 - C 2.12702 0.00121 -0.10836 0.00351 0.04614 -0.00381 -1615.10174 485.20811 -1096.61517 0.01555 0.00000 0.00000 0.00000 - C -0.03649 1.15499 0.04808 0.05978 0.06659 -0.01612 638.34591 1432.12629 -588.37429 -0.00248 0.00000 0.00000 0.00000 - C 1.43716 1.27746 0.03625 -0.01438 -0.03198 0.00198 -882.50754 -363.78359 1503.16340 -0.00939 0.00000 0.00000 0.00000 - C 0.69944 -0.00992 10.15831 -0.00850 0.05187 0.01550 495.00236 143.08161 -11.06875 0.03633 0.00000 0.00000 0.00000 - C 3.60291 0.09754 9.89582 -0.13664 -0.01469 0.01811 2496.30456 639.50526 224.43380 0.03615 0.00000 0.00000 0.00000 - C 1.46389 1.21424 10.31493 -0.04222 0.03619 -0.05036 -372.90864 -882.10228 464.82436 -0.03926 0.00000 0.00000 0.00000 - C 2.87739 1.31415 10.05811 -0.00880 0.00621 0.02057 1331.04875 -805.44290 1448.02138 0.01190 0.00000 0.00000 0.00000 - C 7.81224 2.47364 -0.08862 0.00035 -0.09731 -0.02159 53.88197 413.88140 -85.10554 0.00387 0.00000 0.00000 0.00000 - C 2.17684 2.50072 0.09481 -0.00607 -0.02113 -0.06105 -984.82334 804.76703 47.78927 -0.02825 0.00000 0.00000 0.00000 - C 0.07977 3.57872 -0.24099 -0.02964 0.08898 0.01823 -1170.08819 269.74899 -1019.21602 0.01897 0.00000 0.00000 0.00000 - C 1.44979 3.74323 -0.22797 0.01513 -0.08462 0.04527 -141.85834 1077.69791 -1684.91942 0.01668 0.00000 0.00000 0.00000 - C 0.62937 2.45035 10.17976 0.04662 0.00894 0.04074 1141.87759 946.81875 -2124.53863 -0.02405 0.00000 0.00000 0.00000 - C 3.61386 2.54090 10.16423 -0.10870 0.01083 -0.03596 1380.26391 -261.41894 2915.60933 -0.02220 0.00000 0.00000 0.00000 - C 1.34581 3.70493 10.07598 0.02077 -0.02967 -0.00414 903.14305 1165.01617 -1394.05951 0.03017 0.00000 0.00000 0.00000 - C 2.73415 3.82542 9.97988 0.10397 -0.06029 0.01503 799.29355 492.95645 1090.37969 -0.04198 0.00000 0.00000 0.00000 - C 3.51896 -0.07950 -0.18644 0.06836 0.04655 0.01039 643.52600 313.33175 -410.54151 -0.01154 0.00000 0.00000 0.00000 - C 6.40245 -0.07049 -0.16759 0.02171 -0.03211 0.00618 -371.84289 -895.19416 -735.48269 -0.02777 0.00000 0.00000 0.00000 - C 4.30830 1.17231 -0.21049 -0.07470 -0.02460 0.01898 -1264.90417 -1766.99533 -851.91531 0.01561 0.00000 0.00000 0.00000 - C 5.66762 1.13342 -0.07370 0.07483 0.02088 -0.05066 58.81748 912.42337 1006.18579 0.00274 0.00000 0.00000 0.00000 - C 4.91111 0.06253 10.01696 0.10406 -0.06474 -0.01572 -570.17423 169.53086 1668.45961 -0.00012 0.00000 0.00000 0.00000 - C 7.82672 0.06722 10.17385 -0.07159 0.00080 0.02420 1679.23006 -323.51706 -2492.47003 -0.02960 0.00000 0.00000 0.00000 - C 5.64902 1.25516 10.05216 0.03378 -0.03491 0.03749 -631.62015 -362.09084 373.67208 0.00974 0.00000 0.00000 0.00000 - C 7.03962 1.30596 10.37293 0.03859 -0.02496 -0.03592 -972.82318 56.34239 -477.60801 -0.02199 0.00000 0.00000 0.00000 - C 3.57881 2.37648 -0.16714 0.01551 0.05736 0.02081 -946.80041 840.48761 450.75514 -0.00855 0.00000 0.00000 0.00000 - C 6.42998 2.38940 -0.36870 -0.02997 -0.01997 0.06444 -2259.10087 -1385.86015 -278.40483 -0.02825 0.00000 0.00000 0.00000 - C 4.34021 3.68465 -0.17567 -0.11526 -0.07173 -0.01137 -1042.66820 240.11774 32.21584 0.01255 0.00000 0.00000 0.00000 - C 5.66529 3.55627 -0.25861 0.08526 0.07893 -0.00892 -385.95361 -1606.04791 481.76165 0.03737 0.00000 0.00000 0.00000 - C 4.97464 2.42547 10.09818 -0.00495 0.07516 -0.01037 1417.12377 702.11602 689.80864 0.05037 0.00000 0.00000 0.00000 - C 7.75102 2.57347 10.44492 -0.00037 -0.07165 -0.03679 831.68614 -347.27620 387.49981 0.00932 0.00000 0.00000 0.00000 - C 5.65837 3.65471 10.01888 -0.03422 0.06209 0.01998 -271.41319 370.73377 -766.71721 -0.02554 0.00000 0.00000 0.00000 - C 7.00613 3.72334 10.20754 0.06832 0.04876 -0.00241 1254.18404 -1019.06430 233.59627 0.02076 0.00000 0.00000 0.00000 -32 -time= 156.000 (fs) Energy= -186.37814 (Hartree) Temperature= 1610.884 (Given Temp.= 943.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C -0.63711 -0.08543 -0.10764 -0.06060 0.00920 -0.01489 -1573.22607 -1576.48066 965.71064 -0.00966 0.00000 0.00000 0.00000 - C 2.11071 0.00808 -0.11969 0.02471 0.04386 -0.00108 -1630.94221 686.93191 -1133.22456 0.01295 0.00000 0.00000 0.00000 - C -0.02749 1.17236 0.04142 0.03709 0.03649 -0.01437 899.88999 1737.07260 -666.78029 -0.00530 0.00000 0.00000 0.00000 - C 1.42757 1.27242 0.05165 -0.00900 -0.01940 -0.00494 -959.18923 -504.12421 1539.74167 -0.00418 0.00000 0.00000 0.00000 - C 0.70413 -0.00630 10.15885 -0.00698 0.04995 0.01108 468.84203 362.26061 53.38862 0.04623 0.00000 0.00000 0.00000 - C 3.62264 0.10344 9.89887 -0.16353 -0.02197 0.01903 1973.11949 590.29281 304.23607 0.04368 0.00000 0.00000 0.00000 - C 1.45833 1.20676 10.31756 -0.02476 0.04884 -0.05219 -556.16586 -747.69436 263.39636 -0.04182 0.00000 0.00000 0.00000 - C 2.89059 1.30620 10.07372 -0.01704 0.01431 0.02114 1319.41840 -794.72426 1561.18206 0.00733 0.00000 0.00000 0.00000 - C 7.81280 2.47379 -0.09039 -0.01056 -0.09866 -0.02489 56.33745 15.57779 -176.84562 -0.00002 0.00000 0.00000 0.00000 - C 2.16655 2.50804 0.09275 -0.00318 -0.02310 -0.06042 -1028.73712 731.78289 -206.14030 -0.02822 0.00000 0.00000 0.00000 - C 0.06661 3.58519 -0.25061 -0.02041 0.08309 0.02007 -1315.87588 646.19829 -962.41242 0.02368 0.00000 0.00000 0.00000 - C 1.44898 3.75068 -0.24325 0.00268 -0.08980 0.04593 -81.39671 744.87550 -1527.83047 0.01621 0.00000 0.00000 0.00000 - C 0.64295 2.46037 10.15982 0.03957 -0.00065 0.04655 1357.98723 1002.01779 -1994.65380 -0.02777 0.00000 0.00000 0.00000 - C 3.62338 2.53869 10.19243 -0.10852 0.01217 -0.03982 952.64018 -221.12945 2820.52271 -0.02544 0.00000 0.00000 0.00000 - C 1.35588 3.71556 10.06160 0.02331 -0.03661 -0.00121 1006.87559 1063.19056 -1437.69479 0.02887 0.00000 0.00000 0.00000 - C 2.74663 3.82793 9.99162 0.10313 -0.06014 0.01376 1248.27958 250.64211 1173.64399 -0.04560 0.00000 0.00000 0.00000 - C 3.52837 -0.07437 -0.19019 0.03895 0.04083 0.01010 940.95864 513.52411 -374.95197 -0.00795 0.00000 0.00000 0.00000 - C 6.39957 -0.08095 -0.17483 0.01969 -0.02578 0.01194 -288.26368 -1046.08973 -723.59347 -0.02596 0.00000 0.00000 0.00000 - C 4.29229 1.15328 -0.21838 -0.05254 0.00342 0.02380 -1600.56514 -1902.98751 -788.82729 0.01185 0.00000 0.00000 0.00000 - C 5.67135 1.14359 -0.06556 0.05145 -0.00234 -0.05449 372.23268 1016.78759 813.71889 -0.00043 0.00000 0.00000 0.00000 - C 4.90964 0.06156 10.03331 0.12482 -0.06485 -0.01757 -146.64486 -97.44971 1634.30009 0.00957 0.00000 0.00000 0.00000 - C 7.84084 0.06395 10.14947 -0.08572 0.00177 0.03052 1412.12898 -326.26108 -2438.52736 -0.03154 0.00000 0.00000 0.00000 - C 5.64399 1.25001 10.05754 0.04045 -0.02414 0.03791 -502.58420 -514.60912 537.16260 0.00908 0.00000 0.00000 0.00000 - C 7.03131 1.30549 10.36656 0.05188 -0.03055 -0.03614 -830.13103 -46.73203 -636.57153 -0.02534 0.00000 0.00000 0.00000 - C 3.56981 2.38744 -0.16168 0.01381 0.04101 0.01870 -899.95764 1095.74756 546.08669 -0.00964 0.00000 0.00000 0.00000 - C 6.40571 2.37445 -0.36884 -0.00310 -0.01184 0.06615 -2426.83895 -1495.33769 -14.76074 -0.02233 0.00000 0.00000 0.00000 - C 4.32478 3.68410 -0.17582 -0.09217 -0.07548 -0.01153 -1543.41200 -54.69593 -14.66503 0.01289 0.00000 0.00000 0.00000 - C 5.66491 3.54320 -0.25408 0.06324 0.08847 -0.01008 -37.40725 -1306.92439 453.61187 0.03611 0.00000 0.00000 0.00000 - C 4.98887 2.43577 10.10477 -0.01717 0.06358 -0.00931 1423.17838 1029.07440 659.50885 0.05388 0.00000 0.00000 0.00000 - C 7.75948 2.56695 10.44733 -0.00032 -0.06873 -0.04059 845.83424 -652.83272 241.21878 0.01159 0.00000 0.00000 0.00000 - C 5.65417 3.66107 10.01190 -0.01050 0.06060 0.02584 -419.35785 636.86453 -697.84951 -0.03087 0.00000 0.00000 0.00000 - C 7.02176 3.71500 10.20982 0.05153 0.05638 -0.00903 1562.97282 -834.76817 227.89927 0.01816 0.00000 0.00000 0.00000 -32 -time= 157.000 (fs) Energy= -186.38058 (Hartree) Temperature= 1667.471 (Given Temp.= 942.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.86444 -0.10101 -0.09848 -0.04540 0.03711 -0.01755 -1845.19682 -1558.05349 915.93333 -0.01018 0.00000 0.00000 0.00000 - C 2.09522 0.01686 -0.13121 0.04233 0.03662 0.00156 -1548.68469 878.09099 -1151.95973 0.00890 0.00000 0.00000 0.00000 - C -0.01683 1.19147 0.03407 0.01284 0.00826 -0.01176 1065.48538 1910.75492 -734.97621 -0.00633 0.00000 0.00000 0.00000 - C 1.41748 1.26651 0.06703 -0.00110 -0.00588 -0.01170 -1008.74398 -591.15730 1538.56310 0.00058 0.00000 0.00000 0.00000 - C 0.70858 -0.00055 10.15985 -0.00548 0.04340 0.00622 445.65936 574.63145 100.16279 0.05419 0.00000 0.00000 0.00000 - C 3.63581 0.10850 9.90274 -0.17340 -0.02944 0.02059 1317.53645 506.33181 387.24247 0.04771 0.00000 0.00000 0.00000 - C 1.45167 1.20122 10.31806 -0.00699 0.06064 -0.05275 -666.22476 -553.91187 49.58327 -0.04255 0.00000 0.00000 0.00000 - C 2.90324 1.29875 10.09041 -0.02673 0.02135 0.02104 1265.12130 -745.19930 1668.78819 0.00413 0.00000 0.00000 0.00000 - C 7.81293 2.46984 -0.09322 -0.01735 -0.09262 -0.02787 13.10023 -394.69533 -282.61207 -0.00484 0.00000 0.00000 0.00000 - C 2.15600 2.51449 0.08815 -0.00046 -0.02514 -0.05848 -1054.94488 644.88537 -460.09824 -0.02701 0.00000 0.00000 0.00000 - C 0.05243 3.59519 -0.25952 -0.01240 0.06981 0.02202 -1417.39412 1000.03097 -891.03231 0.02662 0.00000 0.00000 0.00000 - C 1.44826 3.75449 -0.25681 -0.00877 -0.08838 0.04600 -71.30375 380.65255 -1355.94724 0.01482 0.00000 0.00000 0.00000 - C 0.65835 2.47049 10.14156 0.03093 -0.00998 0.05139 1539.67574 1011.94195 -1826.07471 -0.03003 0.00000 0.00000 0.00000 - C 3.62851 2.53696 10.21933 -0.10127 0.01388 -0.04341 513.09824 -173.27306 2690.34978 -0.02773 0.00000 0.00000 0.00000 - C 1.36705 3.72480 10.04700 0.02563 -0.03937 0.00243 1116.49538 924.27820 -1460.83364 0.02584 0.00000 0.00000 0.00000 - C 2.76356 3.82796 10.00407 0.09569 -0.05902 0.01241 1693.03976 3.58387 1245.67660 -0.04718 0.00000 0.00000 0.00000 - C 3.53952 -0.06747 -0.19357 0.00626 0.02955 0.00962 1114.81797 689.86284 -337.64726 -0.00224 0.00000 0.00000 0.00000 - C 6.39747 -0.09261 -0.18166 0.01638 -0.01787 0.01727 -209.97776 -1166.50183 -683.02538 -0.02392 0.00000 0.00000 0.00000 - C 4.27390 1.13415 -0.22537 -0.02352 0.03542 0.02853 -1839.33028 -1912.68807 -699.72903 0.00799 0.00000 0.00000 0.00000 - C 5.67726 1.15378 -0.05959 0.02323 -0.02893 -0.05665 590.93496 1019.87772 597.25322 -0.00381 0.00000 0.00000 0.00000 - C 4.91335 0.05787 10.04913 0.13055 -0.06166 -0.01988 370.78967 -368.49486 1581.78515 0.01774 0.00000 0.00000 0.00000 - C 7.85157 0.06072 10.12604 -0.09458 0.00175 0.03612 1073.24287 -322.97331 -2342.22493 -0.03234 0.00000 0.00000 0.00000 - C 5.64059 1.24380 10.06455 0.04485 -0.00959 0.03762 -340.63138 -621.50454 701.64909 0.00866 0.00000 0.00000 0.00000 - C 7.02507 1.30375 10.35861 0.06258 -0.03484 -0.03595 -624.75834 -174.39791 -794.95295 -0.02634 0.00000 0.00000 0.00000 - C 3.56127 2.40024 -0.15537 0.00946 0.02304 0.01610 -853.84443 1280.16207 630.76148 -0.01024 0.00000 0.00000 0.00000 - C 6.38101 2.35882 -0.36624 0.02427 0.00001 0.06524 -2470.28968 -1563.42421 260.27421 -0.01352 0.00000 0.00000 0.00000 - C 4.30531 3.68041 -0.17645 -0.06196 -0.07532 -0.01160 -1946.35198 -369.39233 -62.81667 0.01151 0.00000 0.00000 0.00000 - C 5.66717 3.53364 -0.24990 0.03624 0.09430 -0.01085 225.22854 -955.27069 417.39470 0.03165 0.00000 0.00000 0.00000 - C 5.00257 2.44883 10.11107 -0.03056 0.04699 -0.00751 1369.64732 1306.55007 629.09730 0.05427 0.00000 0.00000 0.00000 - C 7.76803 2.55748 10.44808 0.00044 -0.06180 -0.04449 855.14144 -946.99953 75.36821 0.01205 0.00000 0.00000 0.00000 - C 5.64949 3.67004 10.00591 0.01358 0.05708 0.03110 -468.36217 897.00916 -599.13938 -0.03310 0.00000 0.00000 0.00000 - C 7.03973 3.70889 10.21175 0.03482 0.06052 -0.01503 1797.02444 -610.70631 193.18686 0.01466 0.00000 0.00000 0.00000 -32 -time= 158.000 (fs) Energy= -186.38135 (Hartree) Temperature= 1699.392 (Given Temp.= 941.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.84400 -0.11514 -0.09000 -0.02939 0.05999 -0.02015 -2044.20232 -1413.23565 848.50887 -0.00873 0.00000 0.00000 0.00000 - C 2.08140 0.02721 -0.14273 0.05521 0.02456 0.00395 -1382.18319 1035.07682 -1152.15754 0.00349 0.00000 0.00000 0.00000 - C -0.00558 1.21103 0.02619 -0.01149 -0.01665 -0.00852 1124.93824 1956.14991 -787.98274 -0.00525 0.00000 0.00000 0.00000 - C 1.40729 1.26032 0.08202 0.00904 0.00755 -0.01797 -1019.20836 -618.96153 1499.05299 0.00455 0.00000 0.00000 0.00000 - C 0.71284 0.00703 10.16111 -0.00455 0.03285 0.00088 425.52262 757.94039 126.57336 0.05950 0.00000 0.00000 0.00000 - C 3.64187 0.11238 9.90749 -0.16313 -0.03713 0.02348 606.18342 387.21706 474.92441 0.04757 0.00000 0.00000 0.00000 - C 1.44468 1.19816 10.31637 0.01012 0.07087 -0.05194 -699.12161 -305.67307 -168.83235 -0.04125 0.00000 0.00000 0.00000 - C 2.91485 1.29214 10.10807 -0.03730 0.02718 0.02025 1161.65586 -660.99056 1765.77013 0.00258 0.00000 0.00000 0.00000 - C 7.81234 2.46203 -0.09722 -0.02073 -0.07927 -0.03047 -58.77248 -781.02207 -399.79292 -0.01028 0.00000 0.00000 0.00000 - C 2.14537 2.51993 0.08109 0.00189 -0.02721 -0.05518 -1063.01835 544.40278 -705.22848 -0.02492 0.00000 0.00000 0.00000 - C 0.03766 3.60814 -0.26757 -0.00542 0.04996 0.02394 -1477.10167 1295.33938 -804.87699 0.02764 0.00000 0.00000 0.00000 - C 1.44718 3.75465 -0.26854 -0.01854 -0.08013 0.04552 -108.09180 16.40924 -1173.07680 0.01234 0.00000 0.00000 0.00000 - C 0.67512 2.48026 10.12532 0.02122 -0.01857 0.05510 1676.86903 976.46142 -1623.57123 -0.03061 0.00000 0.00000 0.00000 - C 3.62947 2.53579 10.24459 -0.08790 0.01588 -0.04662 96.15235 -116.72314 2526.03216 -0.02902 0.00000 0.00000 0.00000 - C 1.37934 3.73247 10.03240 0.02744 -0.03826 0.00676 1229.25974 766.43067 -1459.24964 0.02134 0.00000 0.00000 0.00000 - C 2.78456 3.82555 10.01712 0.08193 -0.05682 0.01075 2099.67704 -241.11764 1304.40141 -0.04617 0.00000 0.00000 0.00000 - C 3.55099 -0.05930 -0.19656 -0.02746 0.01178 0.00900 1147.25814 816.41287 -299.70946 0.00517 0.00000 0.00000 0.00000 - C 6.39603 -0.10509 -0.18781 0.01113 -0.00864 0.02179 -143.29931 -1247.37050 -615.35523 -0.02205 0.00000 0.00000 0.00000 - C 4.25442 1.11638 -0.23123 0.00882 0.07040 0.03259 -1947.58310 -1776.93516 -585.45614 0.00471 0.00000 0.00000 0.00000 - C 5.68416 1.16284 -0.05593 -0.00656 -0.05778 -0.05648 690.70553 905.87631 365.84248 -0.00673 0.00000 0.00000 0.00000 - C 4.92249 0.05161 10.06421 0.11820 -0.05416 -0.02323 914.27772 -626.30537 1508.58497 0.02378 0.00000 0.00000 0.00000 - C 7.85844 0.05755 10.10398 -0.09731 0.00120 0.04111 687.29204 -317.59025 -2206.05414 -0.03199 0.00000 0.00000 0.00000 - C 5.63902 1.23715 10.07317 0.04721 0.00706 0.03659 -156.66764 -664.86916 861.75438 0.00863 0.00000 0.00000 0.00000 - C 7.02138 1.30055 10.34913 0.07045 -0.03765 -0.03539 -368.92033 -319.87708 -948.63092 -0.02501 0.00000 0.00000 0.00000 - C 3.55308 2.41407 -0.14836 0.00299 0.00370 0.01308 -819.61851 1383.15008 701.20902 -0.01045 0.00000 0.00000 0.00000 - C 6.35717 2.34309 -0.36092 0.05081 0.01634 0.06169 -2384.07417 -1572.48204 532.34384 -0.00282 0.00000 0.00000 0.00000 - C 4.28317 3.67357 -0.17756 -0.02904 -0.06957 -0.01150 -2214.60723 -683.85776 -111.24663 0.00894 0.00000 0.00000 0.00000 - C 5.67093 3.52795 -0.24616 0.00870 0.09489 -0.01148 376.77842 -569.79089 374.87598 0.02438 0.00000 0.00000 0.00000 - C 5.01508 2.46392 10.11708 -0.04392 0.02717 -0.00496 1250.90010 1509.03976 601.62928 0.05149 0.00000 0.00000 0.00000 - C 7.77665 2.54539 10.44700 0.00169 -0.05108 -0.04830 861.94353 -1208.73902 -108.62978 0.01042 0.00000 0.00000 0.00000 - C 5.64534 3.68143 10.00118 0.03624 0.05064 0.03540 -414.79647 1138.95049 -473.65285 -0.03197 0.00000 0.00000 0.00000 - C 7.05925 3.70526 10.21307 0.01957 0.06071 -0.02001 1951.85271 -363.31630 132.00055 0.01071 0.00000 0.00000 0.00000 -32 -time= 159.000 (fs) Energy= -186.37855 (Hartree) Temperature= 1689.969 (Given Temp.= 940.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.82237 -0.12678 -0.08236 -0.01259 0.07736 -0.02236 -2163.25159 -1163.65769 764.28928 -0.00592 0.00000 0.00000 0.00000 - C 2.06988 0.03857 -0.15408 0.06317 0.00884 0.00607 -1152.41191 1135.38980 -1134.43304 -0.00270 0.00000 0.00000 0.00000 - C 0.00518 1.22988 0.01796 -0.03435 -0.03800 -0.00505 1076.15775 1885.06742 -822.23884 -0.00252 0.00000 0.00000 0.00000 - C 1.39748 1.25445 0.09626 0.02055 0.01974 -0.02352 -980.63436 -587.01152 1423.07476 0.00765 0.00000 0.00000 0.00000 - C 0.71690 0.01595 10.16242 -0.00442 0.01969 -0.00483 406.24020 892.81068 130.10900 0.06161 0.00000 0.00000 0.00000 - C 3.64119 0.11471 9.91320 -0.13542 -0.04458 0.02766 -68.57503 233.36058 571.41356 0.04350 0.00000 0.00000 0.00000 - C 1.43811 1.19804 10.31254 0.02570 0.07855 -0.04983 -656.45760 -12.44940 -383.22019 -0.03792 0.00000 0.00000 0.00000 - C 2.92492 1.28666 10.12654 -0.04798 0.03158 0.01869 1006.17525 -547.89115 1847.42261 0.00238 0.00000 0.00000 0.00000 - C 7.81090 2.45096 -0.10247 -0.02206 -0.05989 -0.03253 -144.34459 -1107.62889 -525.20491 -0.01559 0.00000 0.00000 0.00000 - C 2.13483 2.52424 0.07177 0.00375 -0.02932 -0.05055 -1053.93348 431.37037 -932.36714 -0.02216 0.00000 0.00000 0.00000 - C 0.02269 3.62314 -0.27462 0.00093 0.02577 0.02562 -1497.75855 1500.28537 -704.96310 0.02688 0.00000 0.00000 0.00000 - C 1.44534 3.75150 -0.27838 -0.02650 -0.06591 0.04445 -184.54893 -314.68407 -983.55182 0.00887 0.00000 0.00000 0.00000 - C 0.69274 2.48924 10.11138 0.01102 -0.02578 0.05755 1762.58428 898.62033 -1393.95620 -0.02943 0.00000 0.00000 0.00000 - C 3.62680 2.53528 10.26790 -0.06985 0.01766 -0.04948 -267.16659 -50.94887 2330.47967 -0.02929 0.00000 0.00000 0.00000 - C 1.39275 3.73854 10.01811 0.02830 -0.03408 0.01179 1341.19362 607.45927 -1429.56689 0.01563 0.00000 0.00000 0.00000 - C 2.80891 3.82080 10.03059 0.06252 -0.05324 0.00862 2435.75078 -475.57677 1347.32529 -0.04232 0.00000 0.00000 0.00000 - C 3.56131 -0.05066 -0.19919 -0.05948 -0.01148 0.00831 1032.46208 864.17289 -262.12700 0.01315 0.00000 0.00000 0.00000 - C 6.39506 -0.11790 -0.19306 0.00361 0.00159 0.02527 -97.11617 -1281.57941 -524.56762 -0.02012 0.00000 0.00000 0.00000 - C 4.23534 1.10154 -0.23573 0.04081 0.10542 0.03562 -1908.84372 -1483.93467 -450.06331 0.00223 0.00000 0.00000 0.00000 - C 5.69079 1.16950 -0.05461 -0.03489 -0.08637 -0.05401 662.80288 666.07763 132.08533 -0.00882 0.00000 0.00000 0.00000 - C 4.93651 0.04312 10.07832 0.09028 -0.04138 -0.02735 1401.65119 -849.34828 1410.85478 0.02781 0.00000 0.00000 0.00000 - C 7.86129 0.05443 10.08365 -0.09354 0.00053 0.04556 284.38223 -312.22722 -2033.55771 -0.03052 0.00000 0.00000 0.00000 - C 5.63941 1.23080 10.08329 0.04774 0.02373 0.03482 38.59552 -634.90851 1011.98820 0.00863 0.00000 0.00000 0.00000 - C 7.02060 1.29580 10.33819 0.07531 -0.03877 -0.03448 -77.37449 -475.05029 -1093.69738 -0.02155 0.00000 0.00000 0.00000 - C 3.54501 2.42804 -0.14081 -0.00484 -0.01668 0.00981 -806.27500 1396.83961 754.48238 -0.01012 0.00000 0.00000 0.00000 - C 6.33545 2.32806 -0.35305 0.07495 0.03658 0.05602 -2171.30950 -1503.11402 786.68967 0.00829 0.00000 0.00000 0.00000 - C 4.25985 3.66386 -0.17915 0.00298 -0.05691 -0.01123 -2332.00608 -970.50390 -158.57484 0.00586 0.00000 0.00000 0.00000 - C 5.67506 3.52618 -0.24288 -0.01598 0.08917 -0.01209 412.29747 -177.00585 327.03280 0.01502 0.00000 0.00000 0.00000 - C 5.02576 2.48012 10.12289 -0.05573 0.00634 -0.00182 1067.95073 1619.55226 580.47061 0.04573 0.00000 0.00000 0.00000 - C 7.78533 2.53120 10.44392 0.00317 -0.03721 -0.05184 867.91251 -1418.36401 -308.05052 0.00663 0.00000 0.00000 0.00000 - C 5.64270 3.69490 9.99791 0.05634 0.04006 0.03859 -264.56850 1346.88341 -326.78152 -0.02767 0.00000 0.00000 0.00000 - C 7.07955 3.70414 10.21356 0.00634 0.05685 -0.02380 2030.41961 -112.00510 49.20412 0.00678 0.00000 0.00000 0.00000 -32 -time= 160.000 (fs) Energy= -186.37181 (Hartree) Temperature= 1631.233 (Given Temp.= 939.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.80039 -0.13514 -0.07570 0.00507 0.08922 -0.02392 -2197.69545 -835.72162 666.11386 -0.00248 0.00000 0.00000 0.00000 - C 2.06105 0.05019 -0.16508 0.06678 -0.00882 0.00806 -883.00979 1162.68155 -1100.30710 -0.00888 0.00000 0.00000 0.00000 - C 0.01444 1.24702 0.00960 -0.05394 -0.05610 -0.00165 926.07512 1713.47942 -836.38862 0.00140 0.00000 0.00000 0.00000 - C 1.38860 1.24944 0.10940 0.03189 0.02967 -0.02842 -888.11333 -501.00559 1314.85493 0.00954 0.00000 0.00000 0.00000 - C 0.72075 0.02562 10.16351 -0.00494 0.00572 -0.01065 384.80764 966.74712 109.22917 0.06023 0.00000 0.00000 0.00000 - C 3.63493 0.11519 9.92001 -0.09703 -0.05077 0.03242 -625.67241 47.92129 680.76611 0.03656 0.00000 0.00000 0.00000 - C 1.43266 1.20115 10.30668 0.03892 0.08257 -0.04663 -545.34740 311.11345 -585.29938 -0.03272 0.00000 0.00000 0.00000 - C 2.93292 1.28253 10.14564 -0.05777 0.03431 0.01635 800.52866 -413.42325 1909.59019 0.00276 0.00000 0.00000 0.00000 - C 7.80856 2.43750 -0.10902 -0.02287 -0.03647 -0.03382 -233.98802 -1345.35232 -654.89939 -0.01982 0.00000 0.00000 0.00000 - C 2.12453 2.52732 0.06044 0.00500 -0.03141 -0.04475 -1029.99997 307.20608 -1133.01016 -0.01899 0.00000 0.00000 0.00000 - C 0.00787 3.63909 -0.28056 0.00687 0.00014 0.02694 -1481.86305 1594.38330 -593.74168 0.02460 0.00000 0.00000 0.00000 - C 1.44241 3.74567 -0.28630 -0.03279 -0.04753 0.04278 -292.17759 -583.54584 -792.57022 0.00480 0.00000 0.00000 0.00000 - C 0.71068 2.49710 10.09992 0.00087 -0.03107 0.05861 1793.84097 785.26101 -1145.74726 -0.02668 0.00000 0.00000 0.00000 - C 3.62128 2.53550 10.28898 -0.04875 0.01840 -0.05180 -552.64571 22.19272 2108.06414 -0.02833 0.00000 0.00000 0.00000 - C 1.40722 3.74316 10.00441 0.02788 -0.02799 0.01733 1446.97459 462.24685 -1369.50853 0.00893 0.00000 0.00000 0.00000 - C 2.83565 3.81389 10.04431 0.03871 -0.04815 0.00583 2673.66756 -690.97294 1372.03003 -0.03570 0.00000 0.00000 0.00000 - C 3.56911 -0.04256 -0.20144 -0.08689 -0.03654 0.00752 779.25539 809.99517 -225.77912 0.02046 0.00000 0.00000 0.00000 - C 6.39425 -0.13055 -0.19722 -0.00618 0.01251 0.02752 -81.45762 -1264.71380 -416.24794 -0.01745 0.00000 0.00000 0.00000 - C 4.21808 1.09116 -0.23873 0.06874 0.13577 0.03763 -1725.43613 -1037.90789 -299.72407 0.00034 0.00000 0.00000 0.00000 - C 5.69593 1.17255 -0.05552 -0.05923 -0.11081 -0.05000 513.84617 305.08099 -91.32869 -0.01034 0.00000 0.00000 0.00000 - C 4.95413 0.03299 10.09119 0.05322 -0.02275 -0.03136 1762.18463 -1012.89644 1286.94771 0.03039 0.00000 0.00000 0.00000 - C 7.86026 0.05135 10.06535 -0.08342 0.00012 0.04934 -103.07732 -307.51382 -1829.57300 -0.02792 0.00000 0.00000 0.00000 - C 5.64175 1.22548 10.09476 0.04656 0.03848 0.03240 234.91582 -532.07284 1147.29357 0.00802 0.00000 0.00000 0.00000 - C 7.02294 1.28949 10.32592 0.07689 -0.03789 -0.03316 233.38679 -630.86189 -1226.85692 -0.01630 0.00000 0.00000 0.00000 - C 3.53682 2.44121 -0.13292 -0.01301 -0.03770 0.00647 -819.70374 1316.96898 788.84710 -0.00901 0.00000 0.00000 0.00000 - C 6.31700 2.31466 -0.34294 0.09469 0.05815 0.04921 -1845.21574 -1340.38118 1011.09928 0.01802 0.00000 0.00000 0.00000 - C 4.23684 3.65189 -0.18118 0.03196 -0.03720 -0.01089 -2301.01092 -1197.06214 -203.49556 0.00305 0.00000 0.00000 0.00000 - C 5.67849 3.52809 -0.24014 -0.03600 0.07700 -0.01261 343.18483 191.61150 274.65375 0.00475 0.00000 0.00000 0.00000 - C 5.03405 2.49644 10.12857 -0.06442 -0.01313 0.00165 829.89920 1632.67446 568.36328 0.03739 0.00000 0.00000 0.00000 - C 7.79407 2.51560 10.43873 0.00494 -0.02125 -0.05483 874.01102 -1560.17154 -519.01269 0.00099 0.00000 0.00000 0.00000 - C 5.64239 3.70991 9.99626 0.07330 0.02433 0.04053 -30.40500 1501.03254 -165.22062 -0.02092 0.00000 0.00000 0.00000 - C 7.09996 3.70537 10.21307 -0.00499 0.04903 -0.02624 2040.24079 123.00667 -49.14219 0.00332 0.00000 0.00000 0.00000 -32 -time= 161.000 (fs) Energy= -186.36317 (Hartree) Temperature= 1532.434 (Given Temp.= 938.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.77894 -0.13971 -0.07011 0.02352 0.09579 -0.02475 -2145.42353 -457.51072 558.41489 0.00064 0.00000 0.00000 0.00000 - C 2.05508 0.06129 -0.17560 0.06687 -0.02632 0.01011 -596.26973 1109.83645 -1051.43403 -0.01425 0.00000 0.00000 0.00000 - C 0.02135 1.26161 0.00129 -0.06846 -0.07144 0.00150 691.37571 1458.69556 -831.18714 0.00594 0.00000 0.00000 0.00000 - C 1.38116 1.24572 0.12120 0.04131 0.03660 -0.03286 -744.48503 -372.03348 1179.39704 0.00983 0.00000 0.00000 0.00000 - C 0.72434 0.03539 10.16415 -0.00560 -0.00724 -0.01635 359.00617 976.40522 63.96466 0.05532 0.00000 0.00000 0.00000 - C 3.62478 0.11358 9.92805 -0.05566 -0.05421 0.03692 -1015.04537 -161.14455 804.10688 0.02804 0.00000 0.00000 0.00000 - C 1.42888 1.20761 10.29900 0.04914 0.08200 -0.04258 -377.78129 645.61744 -768.29447 -0.02595 0.00000 0.00000 0.00000 - C 2.93844 1.27986 10.16513 -0.06564 0.03499 0.01308 551.91946 -266.64215 1949.37705 0.00280 0.00000 0.00000 0.00000 - C 7.80531 2.42275 -0.11686 -0.02432 -0.01113 -0.03414 -324.52326 -1475.79500 -784.33157 -0.02209 0.00000 0.00000 0.00000 - C 2.11458 2.52905 0.04744 0.00559 -0.03343 -0.03805 -994.73960 173.90372 -1300.48267 -0.01556 0.00000 0.00000 0.00000 - C -0.00646 3.65481 -0.28530 0.01234 -0.02393 0.02779 -1432.46688 1572.15354 -474.62531 0.02115 0.00000 0.00000 0.00000 - C 1.43819 3.73797 -0.29236 -0.03756 -0.02724 0.04051 -422.60986 -770.26921 -605.59663 0.00063 0.00000 0.00000 0.00000 - C 0.72840 2.50356 10.09104 -0.00881 -0.03392 0.05823 1771.74187 646.51803 -888.74354 -0.02249 0.00000 0.00000 0.00000 - C 3.61383 2.53648 10.30763 -0.02621 0.01722 -0.05317 -744.85460 97.40483 1865.25800 -0.02599 0.00000 0.00000 0.00000 - C 1.42263 3.74657 9.99163 0.02585 -0.02114 0.02311 1540.72250 340.75203 -1278.76607 0.00146 0.00000 0.00000 0.00000 - C 2.86359 3.80510 10.05807 0.01193 -0.04124 0.00246 2794.30912 -878.70403 1376.33599 -0.02672 0.00000 0.00000 0.00000 - C 3.57322 -0.03608 -0.20336 -0.10637 -0.05719 0.00644 411.41892 648.44467 -191.67027 0.02584 0.00000 0.00000 0.00000 - C 6.39319 -0.14250 -0.20019 -0.01762 0.02369 0.02853 -105.67588 -1195.24697 -297.28188 -0.01328 0.00000 0.00000 0.00000 - C 4.20390 1.08651 -0.24014 0.08891 0.15541 0.03882 -1418.58676 -465.70093 -140.94812 -0.00167 0.00000 0.00000 0.00000 - C 5.69856 1.17101 -0.05848 -0.07739 -0.12631 -0.04578 263.34516 -154.13576 -295.24589 -0.01152 0.00000 0.00000 0.00000 - C 4.97368 0.02207 10.10259 0.01411 0.00118 -0.03412 1955.40170 -1091.76303 1139.82448 0.03217 0.00000 0.00000 0.00000 - C 7.85581 0.04833 10.04934 -0.06772 0.00022 0.05215 -444.03513 -302.58229 -1600.83914 -0.02409 0.00000 0.00000 0.00000 - C 5.64598 1.22181 10.10740 0.04375 0.04984 0.02940 422.65703 -366.47058 1263.87995 0.00629 0.00000 0.00000 0.00000 - C 7.02839 1.28172 10.31247 0.07498 -0.03481 -0.03134 545.68542 -777.35170 -1345.40130 -0.00974 0.00000 0.00000 0.00000 - C 3.52820 2.45264 -0.12488 -0.02047 -0.05849 0.00319 -861.38737 1143.38857 804.12836 -0.00676 0.00000 0.00000 0.00000 - C 6.30270 2.30383 -0.33095 0.10804 0.07656 0.04255 -1430.11776 -1082.47895 1198.63496 0.02477 0.00000 0.00000 0.00000 - C 4.21547 3.63857 -0.18363 0.05660 -0.01197 -0.01057 -2136.88946 -1332.61833 -245.27327 0.00133 0.00000 0.00000 0.00000 - C 5.68039 3.53314 -0.23795 -0.05084 0.05930 -0.01292 190.49625 504.98747 218.98603 -0.00501 0.00000 0.00000 0.00000 - C 5.03959 2.51200 10.13424 -0.06883 -0.02951 0.00509 553.56417 1555.44593 567.01231 0.02716 0.00000 0.00000 0.00000 - C 7.80288 2.49935 10.43136 0.00697 -0.00433 -0.05709 881.76994 -1625.04538 -736.62282 -0.00607 0.00000 0.00000 0.00000 - C 5.64510 3.72571 9.99629 0.08678 0.00318 0.04129 270.91891 1579.42398 3.55120 -0.01282 0.00000 0.00000 0.00000 - C 7.11986 3.70859 10.21151 -0.01499 0.03771 -0.02746 1990.55918 322.51562 -156.12769 0.00063 0.00000 0.00000 0.00000 -32 -time= 162.000 (fs) Energy= -186.35650 (Hartree) Temperature= 1420.020 (Given Temp.= 937.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.75887 -0.14027 -0.06565 0.04218 0.09750 -0.02503 -2006.91247 -56.32150 446.07597 0.00255 0.00000 0.00000 0.00000 - C 2.05198 0.07109 -0.18549 0.06422 -0.04201 0.01235 -310.79798 980.24083 -989.31908 -0.01799 0.00000 0.00000 0.00000 - C 0.02533 1.27298 -0.00680 -0.07680 -0.08446 0.00442 397.47172 1137.50924 -808.67449 0.01032 0.00000 0.00000 0.00000 - C 1.37555 1.24357 0.13141 0.04717 0.04032 -0.03718 -560.73057 -214.85616 1021.65356 0.00843 0.00000 0.00000 0.00000 - C 0.72763 0.04466 10.16411 -0.00556 -0.01775 -0.02152 329.00414 927.54408 -4.21101 0.04711 0.00000 0.00000 0.00000 - C 3.61255 0.10978 9.93744 -0.01713 -0.05358 0.04065 -1222.93420 -379.88948 939.43193 0.01892 0.00000 0.00000 0.00000 - C 1.42719 1.21729 10.28973 0.05591 0.07611 -0.03795 -169.17766 968.60397 -927.48452 -0.01802 0.00000 0.00000 0.00000 - C 2.94116 1.27868 10.18478 -0.07059 0.03321 0.00898 272.29405 -118.12746 1964.52887 0.00184 0.00000 0.00000 0.00000 - C 7.80114 2.40782 -0.12595 -0.02676 0.01403 -0.03343 -417.71878 -1492.26660 -908.64239 -0.02173 0.00000 0.00000 0.00000 - C 2.10506 2.52939 0.03313 0.00538 -0.03526 -0.03084 -952.28536 33.65684 -1430.64582 -0.01188 0.00000 0.00000 0.00000 - C -0.01999 3.66924 -0.28882 0.01693 -0.04409 0.02821 -1353.75427 1443.24281 -351.51875 0.01700 0.00000 0.00000 0.00000 - C 1.43251 3.72930 -0.29664 -0.04089 -0.00714 0.03781 -568.06792 -866.57912 -427.81473 -0.00327 0.00000 0.00000 0.00000 - C 0.74541 2.50851 10.08471 -0.01777 -0.03389 0.05642 1700.74239 494.95603 -632.87060 -0.01703 0.00000 0.00000 0.00000 - C 3.60545 2.53814 10.32374 -0.00362 0.01331 -0.05324 -837.50743 165.98503 1610.84521 -0.02231 0.00000 0.00000 0.00000 - C 1.43879 3.74905 9.98004 0.02203 -0.01444 0.02889 1616.18547 247.52817 -1158.96082 -0.00640 0.00000 0.00000 0.00000 - C 2.89147 3.79480 10.07167 -0.01610 -0.03234 -0.00142 2788.06491 -1030.19023 1359.29517 -0.01596 0.00000 0.00000 0.00000 - C 3.57290 -0.03206 -0.20498 -0.11528 -0.06727 0.00494 -32.15732 401.57495 -161.53707 0.02827 0.00000 0.00000 0.00000 - C 6.39143 -0.15325 -0.20194 -0.02958 0.03471 0.02835 -175.76630 -1074.71843 -174.60742 -0.00709 0.00000 0.00000 0.00000 - C 4.19363 1.08830 -0.23993 0.09851 0.15909 0.03952 -1026.69976 179.71330 20.75293 -0.00439 0.00000 0.00000 0.00000 - C 5.69798 1.16433 -0.06324 -0.08762 -0.12860 -0.04257 -58.69647 -668.16039 -476.85419 -0.01257 0.00000 0.00000 0.00000 - C 4.99343 0.01142 10.11236 -0.02160 0.02860 -0.03496 1974.63251 -1065.39975 977.68989 0.03360 0.00000 0.00000 0.00000 - C 7.84869 0.04537 10.03579 -0.04752 0.00094 0.05372 -712.56754 -295.70378 -1355.82960 -0.01896 0.00000 0.00000 0.00000 - C 5.65192 1.22026 10.12100 0.03951 0.05708 0.02585 593.42776 -155.18364 1359.35846 0.00326 0.00000 0.00000 0.00000 - C 7.03681 1.27267 10.29800 0.06957 -0.02925 -0.02884 841.84609 -904.52218 -1447.19413 -0.00246 0.00000 0.00000 0.00000 - C 3.51892 2.46146 -0.11687 -0.02581 -0.07733 0.00003 -928.25005 881.44759 801.36919 -0.00336 0.00000 0.00000 0.00000 - C 6.29310 2.29636 -0.31746 0.11329 0.08700 0.03718 -959.66416 -747.71423 1349.22496 0.02740 0.00000 0.00000 0.00000 - C 4.19684 3.62501 -0.18647 0.07585 0.01562 -0.01033 -1863.09854 -1355.34550 -283.70409 0.00119 0.00000 0.00000 0.00000 - C 5.68018 3.54052 -0.23633 -0.06066 0.03791 -0.01285 -21.40051 737.81816 161.77515 -0.01288 0.00000 0.00000 0.00000 - C 5.04220 2.52604 10.14001 -0.06833 -0.04185 0.00821 260.84548 1404.01467 576.66352 0.01596 0.00000 0.00000 0.00000 - C 7.81181 2.48325 10.42180 0.00928 0.01236 -0.05843 892.90877 -1610.76769 -955.82042 -0.01397 0.00000 0.00000 0.00000 - C 5.65131 3.74132 9.99802 0.09629 -0.02203 0.04088 620.80132 1561.35012 172.50135 -0.00436 0.00000 0.00000 0.00000 - C 7.13876 3.71330 10.20885 -0.02428 0.02350 -0.02755 1889.96267 470.56035 -265.47706 -0.00123 0.00000 0.00000 0.00000 -32 -time= 163.000 (fs) Energy= -186.35539 (Hartree) Temperature= 1325.357 (Given Temp.= 936.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.74101 -0.13684 -0.06232 0.05989 0.09484 -0.02502 -1786.30881 343.31327 333.05597 0.00288 0.00000 0.00000 0.00000 - C 2.05157 0.07894 -0.19464 0.05919 -0.05468 0.01488 -41.02595 785.03795 -915.09600 -0.01960 0.00000 0.00000 0.00000 - C 0.02607 1.28063 -0.01451 -0.07879 -0.09513 0.00718 74.17835 765.10475 -771.19424 0.01383 0.00000 0.00000 0.00000 - C 1.37200 1.24312 0.13987 0.04853 0.04079 -0.04164 -354.57732 -44.99787 845.13578 0.00549 0.00000 0.00000 0.00000 - C 0.73061 0.05299 10.16318 -0.00426 -0.02499 -0.02596 298.34860 832.70994 -92.04260 0.03623 0.00000 0.00000 0.00000 - C 3.59992 0.10388 9.94827 0.01530 -0.04835 0.04339 -1263.48139 -589.59507 1082.82411 0.00994 0.00000 0.00000 0.00000 - C 1.42782 1.22985 10.27912 0.05910 0.06479 -0.03280 63.26347 1256.15390 -1060.18882 -0.00933 0.00000 0.00000 0.00000 - C 2.94094 1.27888 10.20432 -0.07184 0.02892 0.00414 -22.61552 20.36981 1953.89052 -0.00046 0.00000 0.00000 0.00000 - C 7.79597 2.39383 -0.13618 -0.02976 0.03717 -0.03160 -517.01778 -1399.02215 -1023.33435 -0.01849 0.00000 0.00000 0.00000 - C 2.09599 2.52828 0.01791 0.00453 -0.03655 -0.02364 -907.39446 -111.19628 -1522.22013 -0.00774 0.00000 0.00000 0.00000 - C -0.03251 3.68152 -0.29110 0.02019 -0.05898 0.02834 -1252.02335 1228.38756 -227.83692 0.01265 0.00000 0.00000 0.00000 - C 1.42529 3.72055 -0.29927 -0.04260 0.01098 0.03480 -721.44677 -874.88246 -263.12040 -0.00668 0.00000 0.00000 0.00000 - C 0.76128 2.51196 10.08084 -0.02577 -0.03083 0.05322 1587.15908 344.60371 -387.21705 -0.01067 0.00000 0.00000 0.00000 - C 3.59713 2.54030 10.33729 0.01777 0.00622 -0.05195 -832.16823 216.37208 1354.54717 -0.01725 0.00000 0.00000 0.00000 - C 1.45546 3.75087 9.96990 0.01635 -0.00854 0.03435 1667.23342 182.57136 -1013.08873 -0.01428 0.00000 0.00000 0.00000 - C 2.91802 3.78342 10.08487 -0.04359 -0.02129 -0.00559 2655.12879 -1137.49012 1320.73917 -0.00395 0.00000 0.00000 0.00000 - C 3.56788 -0.03089 -0.20635 -0.11295 -0.06396 0.00305 -502.30704 117.14088 -137.49882 0.02746 0.00000 0.00000 0.00000 - C 6.38851 -0.16232 -0.20249 -0.04048 0.04495 0.02716 -292.37660 -907.04941 -54.62909 0.00084 0.00000 0.00000 0.00000 - C 4.18763 1.09656 -0.23811 0.09678 0.14513 0.03980 -599.61190 825.24082 181.65476 -0.00786 0.00000 0.00000 0.00000 - C 5.69382 1.15256 -0.06964 -0.08927 -0.11583 -0.04063 -415.22745 -1177.36663 -639.31116 -0.01361 0.00000 0.00000 0.00000 - C 5.01182 0.00219 10.12048 -0.05067 0.05610 -0.03388 1838.83287 -922.91606 811.31972 0.03464 0.00000 0.00000 0.00000 - C 7.83979 0.04252 10.02475 -0.02419 0.00215 0.05389 -889.55515 -284.73804 -1103.78551 -0.01268 0.00000 0.00000 0.00000 - C 5.65932 1.22108 10.13532 0.03413 0.06008 0.02181 740.51479 81.71688 1432.18087 -0.00083 0.00000 0.00000 0.00000 - C 7.04787 1.26265 10.28269 0.06081 -0.02111 -0.02565 1105.73490 -1002.22711 -1530.16859 0.00484 0.00000 0.00000 0.00000 - C 3.50881 2.46690 -0.10905 -0.02757 -0.09162 -0.00305 -1011.36244 544.33016 782.16123 0.00076 0.00000 0.00000 0.00000 - C 6.28837 2.29261 -0.30278 0.10990 0.08661 0.03333 -473.83127 -374.34277 1468.57550 0.02564 0.00000 0.00000 0.00000 - C 4.18175 3.61242 -0.18966 0.08856 0.04149 -0.01007 -1508.45345 -1258.89162 -319.11372 0.00236 0.00000 0.00000 0.00000 - C 5.67749 3.54927 -0.23528 -0.06596 0.01486 -0.01230 -268.70713 874.89384 105.35705 -0.01794 0.00000 0.00000 0.00000 - C 5.04195 2.53803 10.14597 -0.06295 -0.05000 0.01084 -24.58782 1199.27527 596.26833 0.00464 0.00000 0.00000 0.00000 - C 7.82090 2.46803 10.41009 0.01183 0.02772 -0.05882 909.29491 -1521.50563 -1171.52701 -0.02201 0.00000 0.00000 0.00000 - C 5.66130 3.75566 10.00137 0.10104 -0.04818 0.03965 999.14748 1433.75937 335.30171 0.00345 0.00000 0.00000 0.00000 - C 7.15621 3.71885 10.20514 -0.03300 0.00732 -0.02673 1745.24319 555.23965 -371.63875 -0.00229 0.00000 0.00000 0.00000 -32 -time= 164.000 (fs) Energy= -186.36150 (Hartree) Temperature= 1269.028 (Given Temp.= 935.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.72608 -0.12964 -0.06010 0.07480 0.08852 -0.02505 -1492.81171 720.53692 221.76562 0.00163 0.00000 0.00000 0.00000 - C 2.05358 0.08435 -0.20293 0.05183 -0.06374 0.01774 201.40801 540.38724 -829.23352 -0.01906 0.00000 0.00000 0.00000 - C 0.02358 1.28419 -0.02172 -0.07532 -0.10282 0.00975 -249.17670 356.06199 -720.68611 0.01595 0.00000 0.00000 0.00000 - C 1.37053 1.24434 0.14638 0.04517 0.03813 -0.04635 -146.94017 122.56791 651.94185 0.00137 0.00000 0.00000 0.00000 - C 0.73334 0.06007 10.16123 -0.00139 -0.02880 -0.02949 272.72475 707.79732 -195.42773 0.02361 0.00000 0.00000 0.00000 - C 3.58826 0.09618 9.96057 0.04055 -0.03889 0.04522 -1166.24375 -770.47964 1229.78639 0.00166 0.00000 0.00000 0.00000 - C 1.43085 1.24471 10.26748 0.05886 0.04856 -0.02725 302.46942 1485.64311 -1164.71070 -0.00025 0.00000 0.00000 0.00000 - C 2.93779 1.28026 10.22348 -0.06911 0.02247 -0.00123 -314.94154 137.70963 1916.73086 -0.00404 0.00000 0.00000 0.00000 - C 7.78973 2.38175 -0.14742 -0.03209 0.05656 -0.02859 -624.10245 -1208.82687 -1123.98592 -0.01278 0.00000 0.00000 0.00000 - C 2.08735 2.52571 0.00214 0.00298 -0.03691 -0.01683 -863.88151 -257.15234 -1576.62599 -0.00301 0.00000 0.00000 0.00000 - C -0.04387 3.69106 -0.29216 0.02177 -0.06808 0.02824 -1135.14601 953.94509 -106.04748 0.00856 0.00000 0.00000 0.00000 - C 1.41654 3.71249 -0.30041 -0.04244 0.02588 0.03176 -875.24329 -805.95321 -114.03693 -0.00955 0.00000 0.00000 0.00000 - C 0.77566 2.51405 10.07924 -0.03261 -0.02473 0.04875 1438.22556 209.35522 -159.57571 -0.00385 0.00000 0.00000 0.00000 - C 3.58976 2.54266 10.34834 0.03676 -0.00395 -0.04942 -736.77192 235.75567 1105.27101 -0.01116 0.00000 0.00000 0.00000 - C 1.47234 3.75230 9.96145 0.00898 -0.00371 0.03926 1687.83648 142.69954 -845.10392 -0.02195 0.00000 0.00000 0.00000 - C 2.94206 3.77150 10.09749 -0.06875 -0.00831 -0.00985 2404.02819 -1192.91298 1261.41959 0.00873 0.00000 0.00000 0.00000 - C 3.55839 -0.03236 -0.20756 -0.10081 -0.04942 0.00099 -949.00403 -146.89860 -121.32882 0.02412 0.00000 0.00000 0.00000 - C 6.38402 -0.16931 -0.20191 -0.04860 0.05354 0.02522 -449.40472 -698.71992 57.57099 0.00971 0.00000 0.00000 0.00000 - C 4.18575 1.11050 -0.23472 0.08518 0.11641 0.03948 -188.47620 1394.19532 338.86687 -0.01157 0.00000 0.00000 0.00000 - C 5.68615 1.13639 -0.07751 -0.08304 -0.08955 -0.03926 -767.79671 -1617.13587 -787.37318 -0.01441 0.00000 0.00000 0.00000 - C 5.02763 -0.00450 10.12698 -0.07118 0.07928 -0.03138 1581.40383 -668.70138 650.70719 0.03485 0.00000 0.00000 0.00000 - C 7.83016 0.03984 10.01621 0.00073 0.00345 0.05258 -963.66232 -268.10795 -853.63625 -0.00558 0.00000 0.00000 0.00000 - C 5.66791 1.22432 10.15013 0.02790 0.05929 0.01735 859.19870 324.43942 1481.48932 -0.00530 0.00000 0.00000 0.00000 - C 7.06110 1.25205 10.26677 0.04923 -0.01042 -0.02178 1323.11579 -1060.63904 -1592.57124 0.01147 0.00000 0.00000 0.00000 - C 3.49785 2.46846 -0.10157 -0.02443 -0.09839 -0.00619 -1095.89157 155.72951 748.06976 0.00493 0.00000 0.00000 0.00000 - C 6.28824 2.29250 -0.28714 0.09850 0.07607 0.03034 -12.64909 -10.85741 1563.83738 0.02024 0.00000 0.00000 0.00000 - C 4.17069 3.60187 -0.19318 0.09363 0.06164 -0.00960 -1105.73971 -1054.96206 -351.43865 0.00394 0.00000 0.00000 0.00000 - C 5.67219 3.55838 -0.23475 -0.06709 -0.00773 -0.01114 -530.26790 911.29450 52.24180 -0.02008 0.00000 0.00000 0.00000 - C 5.03915 2.54765 10.15221 -0.05316 -0.05435 0.01290 -280.62158 962.25271 623.95816 -0.00581 0.00000 0.00000 0.00000 - C 7.83023 2.45437 10.39630 0.01442 0.04087 -0.05827 932.38489 -1366.48657 -1379.06201 -0.02948 0.00000 0.00000 0.00000 - C 5.67514 3.76763 10.00625 0.09975 -0.07089 0.03802 1383.50706 1197.71824 487.63363 0.00948 0.00000 0.00000 0.00000 - C 7.17184 3.72455 10.20043 -0.04099 -0.00981 -0.02521 1562.47021 569.74447 -470.44626 -0.00238 0.00000 0.00000 0.00000 -32 -time= 165.000 (fs) Energy= -186.37415 (Hartree) Temperature= 1253.774 (Given Temp.= 934.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.71465 -0.11905 -0.05897 0.08507 0.07912 -0.02527 -1142.55246 1058.83598 112.90312 -0.00083 0.00000 0.00000 0.00000 - C 2.05764 0.08699 -0.21025 0.04189 -0.06893 0.02093 406.24108 264.31221 -731.68508 -0.01681 0.00000 0.00000 0.00000 - C 0.01810 1.28346 -0.02831 -0.06812 -0.10643 0.01194 -548.20974 -73.47838 -659.00515 0.01637 0.00000 0.00000 0.00000 - C 1.37095 1.24708 0.15082 0.03764 0.03244 -0.05125 41.45821 274.04456 443.18170 -0.00345 0.00000 0.00000 0.00000 - C 0.73593 0.06576 10.15813 0.00287 -0.02967 -0.03204 258.69349 568.83486 -309.59324 0.01025 0.00000 0.00000 0.00000 - C 3.57860 0.08713 9.97433 0.05881 -0.02628 0.04631 -965.41074 -905.20847 1376.11674 -0.00547 0.00000 0.00000 0.00000 - C 1.43618 1.26109 10.25508 0.05551 0.02862 -0.02145 532.84137 1637.80621 -1240.04913 0.00878 0.00000 0.00000 0.00000 - C 2.93192 1.28251 10.24201 -0.06230 0.01466 -0.00690 -586.64972 224.92941 1852.91406 -0.00845 0.00000 0.00000 0.00000 - C 7.78237 2.37233 -0.15948 -0.03225 0.07080 -0.02440 -735.61640 -941.53719 -1206.04247 -0.00557 0.00000 0.00000 0.00000 - C 2.07910 2.52171 -0.01383 0.00096 -0.03584 -0.01068 -825.27395 -399.57698 -1596.91653 0.00232 0.00000 0.00000 0.00000 - C -0.05398 3.69754 -0.29204 0.02155 -0.07157 0.02798 -1011.73517 647.53781 12.09232 0.00510 0.00000 0.00000 0.00000 - C 1.40633 3.70573 -0.30022 -0.04005 0.03667 0.02888 -1021.19380 -675.93345 18.68124 -0.01201 0.00000 0.00000 0.00000 - C 0.78827 2.51507 10.07968 -0.03822 -0.01590 0.04325 1261.38429 102.25759 43.67838 0.00300 0.00000 0.00000 0.00000 - C 3.58412 2.54478 10.35704 0.05231 -0.01636 -0.04597 -564.54089 212.42787 870.10318 -0.00473 0.00000 0.00000 0.00000 - C 1.48907 3.75353 9.95486 0.00033 -0.00010 0.04343 1672.65664 123.19240 -659.47549 -0.02910 0.00000 0.00000 0.00000 - C 2.96257 3.75959 10.10931 -0.09003 0.00588 -0.01396 2050.47616 -1190.20810 1182.56795 0.02121 0.00000 0.00000 0.00000 - C 3.54508 -0.03580 -0.20870 -0.08145 -0.02911 -0.00093 -1330.33053 -343.60973 -113.68124 0.01953 0.00000 0.00000 0.00000 - C 6.37768 -0.17390 -0.20033 -0.05243 0.05949 0.02275 -633.48709 -459.36747 158.38964 0.01837 0.00000 0.00000 0.00000 - C 4.18739 1.12875 -0.22983 0.06661 0.07900 0.03829 164.07107 1825.39444 489.14212 -0.01468 0.00000 0.00000 0.00000 - C 5.67532 1.11706 -0.08674 -0.07071 -0.05430 -0.03733 -1082.36556 -1932.20289 -923.16490 -0.01456 0.00000 0.00000 0.00000 - C 5.04006 -0.00776 10.13201 -0.08204 0.09387 -0.02817 1243.15243 -325.48124 502.92557 0.03375 0.00000 0.00000 0.00000 - C 7.82085 0.03738 10.01008 0.02561 0.00426 0.04993 -931.17858 -245.87403 -613.51690 0.00186 0.00000 0.00000 0.00000 - C 5.67738 1.22988 10.16520 0.02115 0.05525 0.01247 946.45774 555.85378 1506.64442 -0.00925 0.00000 0.00000 0.00000 - C 7.07593 1.24134 10.25044 0.03566 0.00258 -0.01731 1482.99689 -1070.58426 -1632.54705 0.01692 0.00000 0.00000 0.00000 - C 3.48623 2.46596 -0.09457 -0.01587 -0.09561 -0.00957 -1161.79588 -249.62076 699.86523 0.00849 0.00000 0.00000 0.00000 - C 6.29213 2.29550 -0.27075 0.08091 0.05884 0.02718 388.73841 299.15019 1639.36746 0.01272 0.00000 0.00000 0.00000 - C 4.16379 3.59416 -0.19698 0.09042 0.07330 -0.00863 -690.66110 -771.72850 -379.84728 0.00485 0.00000 0.00000 0.00000 - C 5.66432 3.56690 -0.23470 -0.06417 -0.02779 -0.00944 -787.16422 851.86664 5.18917 -0.01985 0.00000 0.00000 0.00000 - C 5.03426 2.55477 10.15878 -0.03967 -0.05548 0.01439 -488.43961 711.48388 657.25655 -0.01448 0.00000 0.00000 0.00000 - C 7.83985 2.44278 10.38055 0.01673 0.05117 -0.05688 962.52560 -1158.23849 -1574.13486 -0.03581 0.00000 0.00000 0.00000 - C 5.69261 3.77636 10.01252 0.09106 -0.08580 0.03644 1747.21736 872.37812 627.37619 0.01293 0.00000 0.00000 0.00000 - C 7.18531 3.72967 10.19484 -0.04772 -0.02669 -0.02319 1347.69470 512.34397 -558.73571 -0.00142 0.00000 0.00000 0.00000 -32 -time= 166.000 (fs) Energy= -186.39103 (Hartree) Temperature= 1267.387 (Given Temp.= 933.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.70707 -0.10560 -0.05891 0.08916 0.06710 -0.02576 -758.45118 1344.99723 6.27042 -0.00388 0.00000 0.00000 0.00000 - C 2.06327 0.08674 -0.21647 0.02909 -0.07028 0.02422 562.92822 -24.75570 -622.20146 -0.01339 0.00000 0.00000 0.00000 - C 0.01003 1.27842 -0.03419 -0.05892 -0.10475 0.01351 -806.75981 -503.68512 -588.49720 0.01504 0.00000 0.00000 0.00000 - C 1.37288 1.25105 0.15302 0.02691 0.02385 -0.05602 193.06778 396.71454 219.89627 -0.00843 0.00000 0.00000 0.00000 - C 0.73854 0.07005 10.15384 0.00813 -0.02834 -0.03364 261.69472 429.16244 -429.58593 -0.00281 0.00000 0.00000 0.00000 - C 3.57166 0.07731 9.98951 0.07064 -0.01206 0.04671 -694.01196 -981.74040 1518.17068 -0.01122 0.00000 0.00000 0.00000 - C 1.44358 1.27808 10.24222 0.04937 0.00667 -0.01559 740.65933 1699.28286 -1285.80906 0.01734 0.00000 0.00000 0.00000 - C 2.92372 1.28528 10.25964 -0.05153 0.00644 -0.01264 -820.25621 276.96832 1762.65958 -0.01312 0.00000 0.00000 0.00000 - C 7.77395 2.36611 -0.17213 -0.02897 0.07883 -0.01898 -842.07287 -622.17918 -1264.92359 0.00196 0.00000 0.00000 0.00000 - C 2.07116 2.51639 -0.02970 -0.00130 -0.03290 -0.00537 -793.72615 -531.89102 -1586.92028 0.00804 0.00000 0.00000 0.00000 - C -0.06289 3.70089 -0.29078 0.01976 -0.07006 0.02751 -890.24837 334.89666 125.34207 0.00250 0.00000 0.00000 0.00000 - C 1.39483 3.70069 -0.29887 -0.03537 0.04289 0.02618 -1149.81870 -504.21691 135.35959 -0.01420 0.00000 0.00000 0.00000 - C 0.79891 2.51541 10.08186 -0.04240 -0.00515 0.03700 1063.72317 34.16358 217.93463 0.00946 0.00000 0.00000 0.00000 - C 3.58079 2.54617 10.36358 0.06322 -0.02935 -0.04193 -332.99222 138.78089 653.98192 0.00135 0.00000 0.00000 0.00000 - C 1.50525 3.75472 9.95025 -0.00922 0.00246 0.04672 1617.94580 118.65452 -460.90825 -0.03526 0.00000 0.00000 0.00000 - C 2.97873 3.74833 10.12017 -0.10616 0.01993 -0.01758 1615.78314 -1126.44677 1086.08529 0.03256 0.00000 0.00000 0.00000 - C 3.52891 -0.04030 -0.20984 -0.05747 -0.00873 -0.00242 -1616.88389 -450.44360 -113.74342 0.01487 0.00000 0.00000 0.00000 - C 6.36943 -0.17592 -0.19787 -0.05128 0.06194 0.01996 -825.40135 -202.14549 245.48541 0.02556 0.00000 0.00000 0.00000 - C 4.19168 1.14961 -0.22355 0.04411 0.03925 0.03600 429.33243 2085.36343 628.30294 -0.01644 0.00000 0.00000 0.00000 - C 5.66199 1.09618 -0.09718 -0.05441 -0.01562 -0.03386 -1333.55210 -2088.23143 -1044.07420 -0.01374 0.00000 0.00000 0.00000 - C 5.04874 -0.00709 10.13573 -0.08317 0.09756 -0.02475 867.97606 67.01387 371.46416 0.03095 0.00000 0.00000 0.00000 - C 7.81289 0.03518 10.00618 0.04884 0.00392 0.04624 -795.88856 -220.34072 -390.06332 0.00909 0.00000 0.00000 0.00000 - C 5.68738 1.23750 10.18027 0.01429 0.04865 0.00731 1000.72662 761.81913 1506.75755 -0.01198 0.00000 0.00000 0.00000 - C 7.09171 1.23110 10.23396 0.02117 0.01730 -0.01231 1578.28404 -1024.24559 -1648.30973 0.02082 0.00000 0.00000 0.00000 - C 3.47436 2.45966 -0.08819 -0.00269 -0.08313 -0.01322 -1187.38440 -629.93778 637.41598 0.01095 0.00000 0.00000 0.00000 - C 6.29917 2.30078 -0.25380 0.05923 0.03935 0.02291 704.61543 528.32712 1694.82210 0.00470 0.00000 0.00000 0.00000 - C 4.16079 3.58968 -0.20100 0.07928 0.07581 -0.00693 -299.96049 -447.91621 -402.32155 0.00441 0.00000 0.00000 0.00000 - C 5.65410 3.57400 -0.23504 -0.05718 -0.04347 -0.00724 -1021.65660 710.34343 -33.45349 -0.01797 0.00000 0.00000 0.00000 - C 5.02793 2.55939 10.16572 -0.02340 -0.05405 0.01535 -633.36554 462.11051 693.61759 -0.02073 0.00000 0.00000 0.00000 - C 7.84984 2.43367 10.36303 0.01842 0.05821 -0.05479 998.27329 -911.41993 -1752.74434 -0.04066 0.00000 0.00000 0.00000 - C 5.71320 3.78130 10.02006 0.07413 -0.09038 0.03507 2058.86655 494.34840 754.38018 0.01374 0.00000 0.00000 0.00000 - C 7.19640 3.73354 10.18850 -0.05226 -0.04189 -0.02089 1108.55381 386.64891 -634.39053 0.00046 0.00000 0.00000 0.00000 -32 -time= 167.000 (fs) Energy= -186.40902 (Hartree) Temperature= 1289.671 (Given Temp.= 932.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.70338 -0.08992 -0.05990 0.08640 0.05268 -0.02635 -368.86648 1568.29832 -98.60484 -0.00675 0.00000 0.00000 0.00000 - C 2.06988 0.08365 -0.22148 0.01335 -0.06799 0.02742 660.45465 -309.13657 -501.29618 -0.00931 0.00000 0.00000 0.00000 - C -0.00014 1.26931 -0.03931 -0.04901 -0.09697 0.01421 -1016.49992 -910.52561 -512.30689 0.01223 0.00000 0.00000 0.00000 - C 1.37583 1.25584 0.15286 0.01412 0.01265 -0.06022 295.25460 479.04021 -15.63323 -0.01308 0.00000 0.00000 0.00000 - C 0.74140 0.07303 10.14833 0.01368 -0.02559 -0.03430 285.13280 298.49455 -550.55374 -0.01474 0.00000 0.00000 0.00000 - C 3.56784 0.06736 10.00604 0.07686 0.00219 0.04644 -381.95468 -994.91168 1652.31456 -0.01562 0.00000 0.00000 0.00000 - C 1.45272 1.29472 10.22919 0.04065 -0.01524 -0.01000 914.04762 1664.37796 -1302.28973 0.02506 0.00000 0.00000 0.00000 - C 2.91372 1.28821 10.27611 -0.03709 -0.00129 -0.01798 -999.50426 293.02368 1646.96215 -0.01735 0.00000 0.00000 0.00000 - C 7.76466 2.36331 -0.18509 -0.02171 0.08026 -0.01251 -928.97361 -279.49620 -1295.92323 0.00868 0.00000 0.00000 0.00000 - C 2.06346 2.50993 -0.04521 -0.00331 -0.02791 -0.00101 -770.08251 -646.04446 -1550.93887 0.01375 0.00000 0.00000 0.00000 - C -0.07066 3.70127 -0.28846 0.01690 -0.06435 0.02676 -777.57653 38.31090 232.32278 0.00081 0.00000 0.00000 0.00000 - C 1.38232 3.69757 -0.29650 -0.02857 0.04447 0.02378 -1251.45045 -311.74479 236.60885 -0.01614 0.00000 0.00000 0.00000 - C 0.80744 2.51554 10.08546 -0.04485 0.00635 0.03032 852.81436 12.02678 360.06621 0.01507 0.00000 0.00000 0.00000 - C 3.58015 2.54631 10.36818 0.06855 -0.04063 -0.03783 -64.23051 14.59608 459.82658 0.00640 0.00000 0.00000 0.00000 - C 1.52046 3.75596 9.94770 -0.01910 0.00408 0.04907 1521.51664 124.31014 -254.54119 -0.03987 0.00000 0.00000 0.00000 - C 2.98999 3.73828 10.12992 -0.11593 0.03203 -0.02027 1125.94857 -1004.47567 975.00750 0.04189 0.00000 0.00000 0.00000 - C 3.51100 -0.04499 -0.21103 -0.03076 0.00795 -0.00335 -1791.21879 -469.44282 -119.49941 0.01085 0.00000 0.00000 0.00000 - C 6.35939 -0.17535 -0.19470 -0.04535 0.06030 0.01691 -1003.44777 56.66250 317.45214 0.03031 0.00000 0.00000 0.00000 - C 4.19761 1.17129 -0.21603 0.02023 0.00187 0.03262 592.71060 2168.64522 751.42896 -0.01642 0.00000 0.00000 0.00000 - C 5.64693 1.07543 -0.10862 -0.03615 0.02179 -0.02868 -1505.77585 -2075.47695 -1143.56073 -0.01174 0.00000 0.00000 0.00000 - C 5.05373 -0.00248 10.13830 -0.07560 0.09081 -0.02126 498.72482 460.57871 257.35723 0.02650 0.00000 0.00000 0.00000 - C 7.80720 0.03321 10.00429 0.06878 0.00207 0.04192 -568.61325 -196.41232 -188.22539 0.01545 0.00000 0.00000 0.00000 - C 5.69761 1.24681 10.19508 0.00755 0.04012 0.00198 1022.24177 931.53043 1481.39631 -0.01315 0.00000 0.00000 0.00000 - C 7.10778 1.22193 10.21758 0.00698 0.03260 -0.00697 1606.66052 -916.69050 -1638.27415 0.02301 0.00000 0.00000 0.00000 - C 3.46281 2.45022 -0.08259 0.01296 -0.06288 -0.01701 -1155.01127 -944.41061 560.42336 0.01205 0.00000 0.00000 0.00000 - C 6.30837 2.30747 -0.23654 0.03533 0.02118 0.01732 919.35524 668.78888 1725.93257 -0.00264 0.00000 0.00000 0.00000 - C 4.16112 3.58844 -0.20516 0.06169 0.07055 -0.00461 32.78706 -123.84450 -415.89562 0.00259 0.00000 0.00000 0.00000 - C 5.64194 3.57908 -0.23565 -0.04620 -0.05357 -0.00470 -1216.50499 508.00586 -61.72913 -0.01517 0.00000 0.00000 0.00000 - C 5.02088 2.56165 10.17302 -0.00539 -0.05064 0.01582 -705.24807 225.87649 730.53909 -0.02430 0.00000 0.00000 0.00000 - C 7.86020 2.42725 10.34391 0.01906 0.06195 -0.05202 1036.61686 -641.90473 -1911.33708 -0.04380 0.00000 0.00000 0.00000 - C 5.73604 3.78240 10.02876 0.04957 -0.08491 0.03375 2284.68491 109.44880 869.13565 0.01244 0.00000 0.00000 0.00000 - C 7.20496 3.73556 10.18154 -0.05360 -0.05391 -0.01846 856.00790 202.50188 -696.16452 0.00300 0.00000 0.00000 0.00000 -32 -time= 168.000 (fs) Energy= -186.42514 (Hartree) Temperature= 1299.383 (Given Temp.= 931.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.70334 -0.07272 -0.06191 0.07709 0.03591 -0.02682 -4.11939 1719.67269 -201.59944 -0.00875 0.00000 0.00000 0.00000 - C 2.07676 0.07793 -0.22519 -0.00486 -0.06246 0.03029 688.40606 -572.42233 -370.42588 -0.00497 0.00000 0.00000 0.00000 - C -0.01188 1.25664 -0.04366 -0.03889 -0.08278 0.01384 -1174.89093 -1267.44785 -434.53517 0.00856 0.00000 0.00000 0.00000 - C 1.37924 1.26096 0.15027 0.00050 -0.00064 -0.06346 340.78936 511.35004 -259.18035 -0.01706 0.00000 0.00000 0.00000 - C 0.74469 0.07486 10.14165 0.01901 -0.02218 -0.03419 329.27193 182.95026 -667.87177 -0.02490 0.00000 0.00000 0.00000 - C 3.56729 0.05789 10.02379 0.07800 0.01515 0.04537 -55.32667 -946.62709 1774.97168 -0.01874 0.00000 0.00000 0.00000 - C 1.46315 1.31009 10.21628 0.02938 -0.03505 -0.00503 1042.58022 1536.68290 -1291.35760 0.03162 0.00000 0.00000 0.00000 - C 2.90262 1.29097 10.29120 -0.01945 -0.00803 -0.02260 -1110.25021 276.18058 1508.77926 -0.02052 0.00000 0.00000 0.00000 - C 7.75486 2.36388 -0.19804 -0.01093 0.07543 -0.00529 -980.18929 56.82944 -1295.39160 0.01368 0.00000 0.00000 0.00000 - C 2.05593 2.50260 -0.06014 -0.00454 -0.02097 0.00244 -753.00984 -733.58091 -1493.71752 0.01895 0.00000 0.00000 0.00000 - C -0.07744 3.69903 -0.28515 0.01351 -0.05530 0.02567 -678.30905 -224.00463 331.46869 -0.00027 0.00000 0.00000 0.00000 - C 1.36914 3.69638 -0.29327 -0.02009 0.04182 0.02160 -1317.69351 -119.19127 323.52012 -0.01781 0.00000 0.00000 0.00000 - C 0.81381 2.51591 10.09014 -0.04521 0.01708 0.02354 637.29536 37.29173 468.58217 0.01947 0.00000 0.00000 0.00000 - C 3.58231 2.54481 10.37106 0.06764 -0.04806 -0.03402 216.13813 -150.63804 288.18655 0.00984 0.00000 0.00000 0.00000 - C 1.53430 3.75732 9.94725 -0.02897 0.00492 0.05039 1383.83469 135.92921 -45.70576 -0.04246 0.00000 0.00000 0.00000 - C 2.99610 3.72994 10.13847 -0.11851 0.04038 -0.02165 611.51740 -834.88675 854.16392 0.04847 0.00000 0.00000 0.00000 - C 3.49255 -0.04918 -0.21232 -0.00287 0.01938 -0.00369 -1844.93767 -418.63095 -128.44200 0.00774 0.00000 0.00000 0.00000 - C 6.34792 -0.17237 -0.19096 -0.03572 0.05467 0.01372 -1147.52143 298.79809 373.33279 0.03201 0.00000 0.00000 0.00000 - C 4.20412 1.19220 -0.20750 -0.00317 -0.03053 0.02839 651.22716 2090.34457 853.76415 -0.01467 0.00000 0.00000 0.00000 - C 5.63100 1.05638 -0.12076 -0.01731 0.05472 -0.02201 -1592.63927 -1904.97053 -1214.59928 -0.00851 0.00000 0.00000 0.00000 - C 5.05546 0.00562 10.13991 -0.06163 0.07647 -0.01755 172.60643 810.36242 160.90632 0.02084 0.00000 0.00000 0.00000 - C 7.80453 0.03141 10.00418 0.08396 -0.00128 0.03736 -267.35978 -180.25813 -10.98578 0.02024 0.00000 0.00000 0.00000 - C 5.70773 1.25739 10.20939 0.00131 0.03031 -0.00338 1012.35988 1057.24235 1430.66968 -0.01279 0.00000 0.00000 0.00000 - C 7.12349 1.21445 10.20156 -0.00576 0.04695 -0.00155 1571.31857 -748.26716 -1601.74950 0.02350 0.00000 0.00000 0.00000 - C 3.45224 2.43860 -0.07790 0.02827 -0.03809 -0.02064 -1056.76078 -1161.85841 469.21194 0.01179 0.00000 0.00000 0.00000 - C 6.31863 2.31475 -0.21926 0.01068 0.00636 0.01050 1026.11027 728.11671 1727.67742 -0.00851 0.00000 0.00000 0.00000 - C 4.16393 3.59011 -0.20934 0.04000 0.06005 -0.00192 281.49787 166.99032 -418.19175 -0.00015 0.00000 0.00000 0.00000 - C 5.62838 3.58179 -0.23644 -0.03167 -0.05753 -0.00189 -1355.58361 270.79094 -78.43323 -0.01204 0.00000 0.00000 0.00000 - C 5.01388 2.56176 10.18068 0.01322 -0.04570 0.01589 -699.17376 11.71851 765.62425 -0.02523 0.00000 0.00000 0.00000 - C -0.64907 2.42360 10.32345 0.01844 0.06256 -0.04848 1072.82662 -365.44115 -2046.55776 -0.04515 0.00000 0.00000 0.00000 - C 5.75999 3.78001 10.03847 0.01948 -0.07203 0.03208 2395.09490 -239.01960 971.39191 0.00981 0.00000 0.00000 0.00000 - C 7.21101 3.73532 10.17410 -0.05088 -0.06152 -0.01611 604.89033 -24.00596 -743.50648 0.00600 0.00000 0.00000 0.00000 -32 -time= 169.000 (fs) Energy= -186.43718 (Hartree) Temperature= 1280.244 (Given Temp.= 930.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.70642 -0.05481 -0.06493 0.06225 0.01677 -0.02697 307.97912 1791.35559 -301.61168 -0.00939 0.00000 0.00000 0.00000 - C 2.08315 0.06992 -0.22751 -0.02450 -0.05430 0.03257 639.26515 -800.64564 -232.11075 -0.00070 0.00000 0.00000 0.00000 - C -0.02470 1.24116 -0.04726 -0.02822 -0.06259 0.01244 -1281.95691 -1548.13814 -360.03298 0.00493 0.00000 0.00000 0.00000 - C 1.38252 1.26582 0.14522 -0.01291 -0.01523 -0.06541 328.20682 486.86114 -504.94061 -0.02014 0.00000 0.00000 0.00000 - C 0.74861 0.07571 10.13388 0.02359 -0.01849 -0.03327 392.08598 85.37296 -777.71060 -0.03276 0.00000 0.00000 0.00000 - C 3.56991 0.04945 10.04261 0.07458 0.02585 0.04344 262.64762 -844.81632 1882.48175 -0.02070 0.00000 0.00000 0.00000 - C 1.47432 1.32338 10.20372 0.01567 -0.05091 -0.00086 1116.81122 1329.12262 -1256.56534 0.03674 0.00000 0.00000 0.00000 - C 2.89121 1.29329 10.30472 0.00068 -0.01343 -0.02620 -1141.43088 231.86945 1352.65171 -0.02224 0.00000 0.00000 0.00000 - C 7.74503 2.36748 -0.21066 0.00192 0.06553 0.00225 -982.46413 359.59769 -1261.46013 0.01641 0.00000 0.00000 0.00000 - C 2.04854 2.49473 -0.07434 -0.00451 -0.01262 0.00502 -739.15815 -787.02395 -1420.02009 0.02310 0.00000 0.00000 0.00000 - C -0.08339 3.69465 -0.28094 0.01016 -0.04390 0.02423 -594.60634 -438.16588 421.04061 -0.00107 0.00000 0.00000 0.00000 - C 1.35571 3.69693 -0.28930 -0.01068 0.03569 0.01956 -1342.57934 55.12011 396.97962 -0.01908 0.00000 0.00000 0.00000 - C 0.81808 2.51696 10.09558 -0.04302 0.02554 0.01698 427.10503 104.80356 543.68270 0.02230 0.00000 0.00000 0.00000 - C 3.58711 2.54142 10.37244 0.06044 -0.05005 -0.03084 480.57242 -338.64249 138.11846 0.01141 0.00000 0.00000 0.00000 - C 1.54637 3.75882 9.94885 -0.03841 0.00518 0.05069 1207.37314 150.02102 160.02366 -0.04279 0.00000 0.00000 0.00000 - C 2.99716 3.72358 10.14576 -0.11342 0.04395 -0.02156 105.82366 -635.79263 729.90554 0.05198 0.00000 0.00000 0.00000 - C 3.47478 -0.05240 -0.21370 0.02470 0.02577 -0.00347 -1777.57703 -322.31047 -137.98289 0.00543 0.00000 0.00000 0.00000 - C 6.33549 -0.16729 -0.18684 -0.02391 0.04575 0.01031 -1242.93842 507.21091 412.75008 0.03061 0.00000 0.00000 0.00000 - C 4.21023 1.21097 -0.19818 -0.02468 -0.05686 0.02353 610.52543 1877.33880 931.99437 -0.01145 0.00000 0.00000 0.00000 - C 5.61506 1.04036 -0.13328 0.00084 0.08139 -0.01460 -1594.50864 -1602.04181 -1251.78859 -0.00425 0.00000 0.00000 0.00000 - C 5.05462 0.01647 10.14074 -0.04400 0.05817 -0.01333 -84.13588 1085.07853 82.92190 0.01455 0.00000 0.00000 0.00000 - C 7.80536 0.02963 10.00559 0.09329 -0.00548 0.03300 83.77356 -177.73922 140.55069 0.02295 0.00000 0.00000 0.00000 - C 5.71747 1.26873 10.22294 -0.00412 0.01977 -0.00855 974.33388 1134.63678 1355.66770 -0.01124 0.00000 0.00000 0.00000 - C 7.13830 1.20919 10.18616 -0.01600 0.05863 0.00346 1480.77054 -526.27027 -1539.58393 0.02243 0.00000 0.00000 0.00000 - C 3.44327 2.42594 -0.07424 0.04062 -0.01219 -0.02377 -897.17661 -1266.25692 365.50567 0.01034 0.00000 0.00000 0.00000 - C 6.32888 2.32197 -0.20230 -0.01319 -0.00450 0.00311 1025.39183 722.70051 1696.13394 -0.01267 0.00000 0.00000 0.00000 - C 4.16824 3.59414 -0.21342 0.01677 0.04703 0.00083 431.29970 402.81110 -408.15219 -0.00314 0.00000 0.00000 0.00000 - C 5.61412 3.58206 -0.23727 -0.01456 -0.05564 0.00110 -1425.69939 26.41673 -82.81212 -0.00894 0.00000 0.00000 0.00000 - C 5.00773 2.56003 10.18865 0.03128 -0.03972 0.01553 -615.76091 -173.70000 797.04028 -0.02382 0.00000 0.00000 0.00000 - C -0.63805 2.42263 10.30190 0.01627 0.06030 -0.04414 1101.49716 -96.67006 -2155.23257 -0.04460 0.00000 0.00000 0.00000 - C 5.78371 3.77480 10.04906 -0.01306 -0.05538 0.02973 2371.39206 -520.20630 1059.52788 0.00658 0.00000 0.00000 0.00000 - C 7.21474 3.73260 10.16633 -0.04371 -0.06385 -0.01394 373.13829 -271.89740 -776.97210 0.00919 0.00000 0.00000 0.00000 -32 -time= 170.000 (fs) Energy= -186.44436 (Hartree) Temperature= 1225.784 (Given Temp.= 929.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.71187 -0.03703 -0.06890 0.04311 -0.00469 -0.02654 545.31521 1777.02517 -396.83738 -0.00859 0.00000 0.00000 0.00000 - C 2.08826 0.06009 -0.22841 -0.04375 -0.04434 0.03409 510.97363 -983.33565 -89.99130 0.00321 0.00000 0.00000 0.00000 - C -0.03808 1.22386 -0.05019 -0.01644 -0.03731 0.01014 -1337.25661 -1730.09653 -293.39380 0.00217 0.00000 0.00000 0.00000 - C 1.38513 1.26985 0.13776 -0.02510 -0.02998 -0.06593 261.00516 402.99473 -746.14243 -0.02223 0.00000 0.00000 0.00000 - C 0.75330 0.07578 10.12511 0.02712 -0.01471 -0.03169 469.42295 6.74690 -876.60935 -0.03800 0.00000 0.00000 0.00000 - C 3.57543 0.04243 10.06233 0.06703 0.03358 0.04071 551.88869 -701.72010 1971.61275 -0.02155 0.00000 0.00000 0.00000 - C 1.48561 1.33401 10.19169 0.00001 -0.06170 0.00231 1128.91119 1062.53254 -1202.58914 0.04014 0.00000 0.00000 0.00000 - C 2.88034 1.29496 10.31657 0.02210 -0.01748 -0.02861 -1086.42315 166.96518 1184.71125 -0.02228 0.00000 0.00000 0.00000 - C 7.73574 2.37356 -0.22260 0.01485 0.05214 0.00953 -929.72939 607.81196 -1194.69985 0.01682 0.00000 0.00000 0.00000 - C 2.04130 2.48671 -0.08769 -0.00299 -0.00366 0.00690 -723.54470 -801.95097 -1334.79697 0.02577 0.00000 0.00000 0.00000 - C -0.08865 3.68869 -0.27594 0.00731 -0.03108 0.02247 -526.34790 -595.46947 499.52569 -0.00181 0.00000 0.00000 0.00000 - C 1.34247 3.69890 -0.28472 -0.00107 0.02698 0.01763 -1324.25101 196.76038 457.69810 -0.01980 0.00000 0.00000 0.00000 - C 0.82042 2.51899 10.10145 -0.03805 0.03056 0.01078 233.72536 203.15589 587.26120 0.02342 0.00000 0.00000 0.00000 - C 3.59414 2.53617 10.37251 0.04773 -0.04641 -0.02831 702.71806 -525.33951 7.10957 0.01117 0.00000 0.00000 0.00000 - C 1.55634 3.76046 9.95242 -0.04715 0.00498 0.04994 996.87118 164.03398 357.34149 -0.04082 0.00000 0.00000 0.00000 - C 2.99359 3.71929 10.15186 -0.10083 0.04272 -0.02000 -357.22244 -429.13331 609.25557 0.05240 0.00000 0.00000 0.00000 - C 3.45881 -0.05444 -0.21516 0.05007 0.02817 -0.00282 -1596.38083 -203.46378 -145.80389 0.00352 0.00000 0.00000 0.00000 - C 6.32266 -0.16061 -0.18248 -0.01162 0.03474 0.00674 -1282.62220 668.79300 435.39694 0.02657 0.00000 0.00000 0.00000 - C 4.21505 1.22659 -0.18833 -0.04319 -0.07681 0.01843 482.82224 1561.60676 984.24768 -0.00715 0.00000 0.00000 0.00000 - C 5.59988 1.02836 -0.14582 0.01742 0.10103 -0.00715 -1518.07704 -1199.86978 -1253.51117 0.00063 0.00000 0.00000 0.00000 - C 5.05204 0.02918 10.14099 -0.02526 0.03914 -0.00863 -258.05839 1270.33563 25.16279 0.00813 0.00000 0.00000 0.00000 - C 7.80993 0.02772 10.00826 0.09617 -0.00942 0.02901 456.80540 -191.75228 267.33010 0.02334 0.00000 0.00000 0.00000 - C 5.72660 1.28036 10.23553 -0.00829 0.00894 -0.01337 913.05193 1162.48017 1258.89684 -0.00889 0.00000 0.00000 0.00000 - C 7.15178 1.20653 10.17161 -0.02292 0.06604 0.00775 1348.28228 -265.34196 -1455.16799 0.01994 0.00000 0.00000 0.00000 - C 3.43635 2.41336 -0.07172 0.04835 0.01217 -0.02624 -691.97732 -1257.49820 252.63339 0.00806 0.00000 0.00000 0.00000 - C 6.33813 2.32869 -0.18599 -0.03492 -0.01179 -0.00424 925.09829 671.37494 1630.86284 -0.01539 0.00000 0.00000 0.00000 - C 4.17304 3.59988 -0.21728 -0.00573 0.03343 0.00335 479.25105 574.33667 -386.19513 -0.00575 0.00000 0.00000 0.00000 - C 5.59993 3.58006 -0.23801 0.00386 -0.04889 0.00412 -1419.19989 -199.58011 -74.70163 -0.00603 0.00000 0.00000 0.00000 - C 5.00311 2.55676 10.19688 0.04756 -0.03295 0.01490 -461.18182 -326.23026 823.16031 -0.02044 0.00000 0.00000 0.00000 - C -0.62689 2.42414 10.27955 0.01244 0.05556 -0.03920 1116.73576 151.33500 -2234.92894 -0.04214 0.00000 0.00000 0.00000 - C 5.80581 3.76760 10.06037 -0.04498 -0.03806 0.02669 2209.96256 -720.11482 1130.97978 0.00319 0.00000 0.00000 0.00000 - C 7.21653 3.72743 10.15836 -0.03256 -0.06074 -0.01208 179.43173 -517.39218 -797.81733 0.01239 0.00000 0.00000 0.00000 -32 -time= 171.000 (fs) Energy= -186.44736 (Hartree) Temperature= 1140.721 (Given Temp.= 928.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.71880 -0.02031 -0.07375 0.02119 -0.02819 -0.02552 692.83307 1672.14496 -484.82677 -0.00642 0.00000 0.00000 0.00000 - C 2.09136 0.04894 -0.22789 -0.06024 -0.03347 0.03480 309.71403 -1114.71607 51.81820 0.00648 0.00000 0.00000 0.00000 - C -0.05147 1.20589 -0.05258 -0.00315 -0.00833 0.00724 -1338.95381 -1796.98547 -238.37815 0.00087 0.00000 0.00000 0.00000 - C 1.38660 1.27248 0.12800 -0.03529 -0.04351 -0.06507 147.06627 262.52815 -976.13015 -0.02334 0.00000 0.00000 0.00000 - C 0.75886 0.07525 10.11549 0.02933 -0.01098 -0.02946 556.10700 -52.93366 -962.16338 -0.04056 0.00000 0.00000 0.00000 - C 3.58339 0.03711 10.08273 0.05592 0.03814 0.03732 795.61115 -532.30785 2040.44877 -0.02143 0.00000 0.00000 0.00000 - C 1.49635 1.34163 10.18034 -0.01646 -0.06705 0.00457 1074.33598 762.21908 -1135.20813 0.04153 0.00000 0.00000 0.00000 - C 2.87089 1.29584 10.32669 0.04323 -0.02026 -0.02984 -944.77733 88.33056 1011.91147 -0.02071 0.00000 0.00000 0.00000 - C 7.72749 2.38144 -0.23359 0.02574 0.03690 0.01624 -824.88869 788.76117 -1098.57342 0.01515 0.00000 0.00000 0.00000 - C 2.03429 2.47893 -0.10012 -0.00015 0.00496 0.00832 -700.65080 -777.95872 -1242.48544 0.02675 0.00000 0.00000 0.00000 - C -0.09337 3.68177 -0.27028 0.00519 -0.01775 0.02043 -471.45210 -692.07411 565.93712 -0.00258 0.00000 0.00000 0.00000 - C 1.32983 3.70186 -0.27965 0.00805 0.01663 0.01577 -1264.55101 296.07694 506.59327 -0.01979 0.00000 0.00000 0.00000 - C 0.82111 2.52215 10.10748 -0.03032 0.03161 0.00510 68.86234 316.59319 602.28772 0.02292 0.00000 0.00000 0.00000 - C 3.60275 2.52930 10.37144 0.03101 -0.03798 -0.02635 861.29283 -687.21261 -107.55102 0.00938 0.00000 0.00000 0.00000 - C 1.56393 3.76222 9.95784 -0.05483 0.00442 0.04820 758.38938 176.15874 541.44913 -0.03672 0.00000 0.00000 0.00000 - C 2.98612 3.71693 10.15685 -0.08176 0.03780 -0.01725 -746.76905 -236.04317 499.00363 0.05001 0.00000 0.00000 0.00000 - C 3.44564 -0.05524 -0.21666 0.07098 0.02795 -0.00182 -1317.20131 -79.97446 -150.21484 0.00165 0.00000 0.00000 0.00000 - C 6.30999 -0.15284 -0.17807 -0.00023 0.02298 0.00309 -1267.53462 776.58561 441.45275 0.02059 0.00000 0.00000 0.00000 - C 4.21791 1.23835 -0.17823 -0.05784 -0.09072 0.01341 285.18672 1176.19281 1010.91045 -0.00234 0.00000 0.00000 0.00000 - C 5.58613 1.02102 -0.15804 0.03181 0.11366 -0.00020 -1374.43813 -734.26225 -1221.83109 0.00560 0.00000 0.00000 0.00000 - C 5.04856 0.04285 10.14088 -0.00720 0.02132 -0.00353 -347.52826 1366.80444 -10.96481 0.00203 0.00000 0.00000 0.00000 - C 7.81816 0.02551 10.01198 0.09255 -0.01196 0.02546 822.67486 -220.49454 371.35718 0.02153 0.00000 0.00000 0.00000 - C 5.73496 1.29178 10.24697 -0.01089 -0.00175 -0.01783 835.40963 1142.31744 1143.99143 -0.00608 0.00000 0.00000 0.00000 - C 7.16369 1.20667 10.15808 -0.02621 0.06827 0.01108 1190.57623 13.89697 -1353.61854 0.01614 0.00000 0.00000 0.00000 - C 3.43171 2.40189 -0.07037 0.05087 0.03318 -0.02798 -463.46849 -1147.61072 134.48398 0.00529 0.00000 0.00000 0.00000 - C 6.34553 2.33460 -0.17064 -0.05316 -0.01619 -0.01108 739.44275 591.33619 1534.80305 -0.01697 0.00000 0.00000 0.00000 - C 4.17737 3.60669 -0.22082 -0.02555 0.02057 0.00544 432.94352 681.42397 -354.07031 -0.00753 0.00000 0.00000 0.00000 - C 5.58658 3.57619 -0.23856 0.02187 -0.03863 0.00706 -1335.03801 -387.20078 -54.55235 -0.00340 0.00000 0.00000 0.00000 - C 5.00064 2.55233 10.20531 0.06081 -0.02559 0.01406 -247.02712 -443.41868 843.40209 -0.01556 0.00000 0.00000 0.00000 - C -0.61576 2.42782 10.25670 0.00705 0.04879 -0.03399 1112.89717 368.16395 -2285.09678 -0.03777 0.00000 0.00000 0.00000 - C 5.82502 3.75921 10.07221 -0.07342 -0.02207 0.02316 1921.58519 -838.88592 1183.89045 -0.00021 0.00000 0.00000 0.00000 - C 7.21693 3.72005 10.15028 -0.01871 -0.05268 -0.01056 39.35061 -737.45519 -808.07553 0.01550 0.00000 0.00000 0.00000 -32 -time= 172.000 (fs) Energy= -186.44806 (Hartree) Temperature= 1038.834 (Given Temp.= 927.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.72623 -0.00557 -0.07938 -0.00218 -0.05287 -0.02394 743.47652 1474.62979 -563.40429 -0.00319 0.00000 0.00000 0.00000 - C 2.09187 0.03700 -0.22600 -0.07158 -0.02242 0.03468 51.34876 -1193.73934 189.46833 0.00883 0.00000 0.00000 0.00000 - C -0.06431 1.18848 -0.05455 0.01145 0.02264 0.00407 -1284.53588 -1740.42761 -197.28956 0.00120 0.00000 0.00000 0.00000 - C 1.38658 1.27322 0.11610 -0.04284 -0.05452 -0.06312 -2.59580 73.97624 -1189.50378 -0.02350 0.00000 0.00000 0.00000 - C 0.76533 0.07431 10.10516 0.03010 -0.00723 -0.02660 646.41687 -94.55411 -1032.68841 -0.04054 0.00000 0.00000 0.00000 - C 3.59320 0.03359 10.10362 0.04201 0.03958 0.03339 981.10246 -351.86670 2088.49539 -0.02044 0.00000 0.00000 0.00000 - C 1.50589 1.34617 10.16974 -0.03193 -0.06740 0.00615 954.08130 453.72778 -1059.87534 0.04069 0.00000 0.00000 0.00000 - C 2.86366 1.29586 10.33510 0.06211 -0.02187 -0.03007 -723.16538 2.21984 840.86155 -0.01782 0.00000 0.00000 0.00000 - C 7.72069 2.39042 -0.24337 0.03312 0.02121 0.02218 -679.77391 897.95125 -978.04248 0.01186 0.00000 0.00000 0.00000 - C 2.02763 2.47174 -0.11158 0.00367 0.01223 0.00952 -666.12915 -718.96420 -1146.66485 0.02599 0.00000 0.00000 0.00000 - C -0.09764 3.67448 -0.26408 0.00393 -0.00472 0.01818 -426.92768 -728.91971 619.87415 -0.00328 0.00000 0.00000 0.00000 - C 1.31814 3.70534 -0.27421 0.01621 0.00556 0.01406 -1168.71228 348.27165 544.73008 -0.01889 0.00000 0.00000 0.00000 - C 0.82054 2.52643 10.11340 -0.02031 0.02889 -0.00001 -56.81853 428.14057 592.60321 0.02106 0.00000 0.00000 0.00000 - C 3.61218 2.52124 10.36935 0.01252 -0.02658 -0.02472 943.06206 -805.85073 -208.40421 0.00656 0.00000 0.00000 0.00000 - C 1.56892 3.76407 9.96492 -0.06099 0.00355 0.04562 499.30167 185.11372 708.56038 -0.03091 0.00000 0.00000 0.00000 - C 2.97573 3.71621 10.16089 -0.05793 0.03078 -0.01362 -1038.90986 -71.86143 404.41305 0.04532 0.00000 0.00000 0.00000 - C 3.43599 -0.05487 -0.21816 0.08507 0.02628 -0.00056 -965.05479 36.69856 -150.05082 -0.00040 0.00000 0.00000 0.00000 - C 6.29794 -0.14454 -0.17375 0.00942 0.01190 -0.00051 -1204.89604 830.24788 431.74356 0.01343 0.00000 0.00000 0.00000 - C 4.21828 1.24586 -0.16808 -0.06796 -0.09923 0.00863 37.72443 751.50824 1014.22507 0.00248 0.00000 0.00000 0.00000 - C 5.57436 1.01862 -0.16965 0.04353 0.11976 0.00604 -1177.30826 -239.29674 -1161.38502 0.01010 0.00000 0.00000 0.00000 - C 5.04497 0.05669 10.14063 0.00902 0.00551 0.00173 -359.13905 1384.16991 -24.67569 -0.00332 0.00000 0.00000 0.00000 - C 7.82970 0.02293 10.01653 0.08309 -0.01227 0.02215 1154.45795 -257.64278 455.32384 0.01792 0.00000 0.00000 0.00000 - C 5.74245 1.30256 10.25712 -0.01163 -0.01194 -0.02177 749.60614 1077.94920 1014.71410 -0.00307 0.00000 0.00000 0.00000 - C 7.17394 1.20955 10.14567 -0.02599 0.06509 0.01345 1025.19296 288.36219 -1241.09398 0.01118 0.00000 0.00000 0.00000 - C 3.42936 2.39232 -0.07022 0.04846 0.05002 -0.02898 -235.21134 -956.31190 14.91960 0.00238 0.00000 0.00000 0.00000 - C 6.35041 2.33957 -0.15651 -0.06672 -0.01852 -0.01727 488.05034 496.40089 1413.11876 -0.01765 0.00000 0.00000 0.00000 - C 4.18045 3.61400 -0.22397 -0.04118 0.00902 0.00708 308.23153 730.16729 -314.43935 -0.00830 0.00000 0.00000 0.00000 - C 5.57478 3.57095 -0.23879 0.03767 -0.02622 0.00984 -1179.96514 -523.49860 -23.37896 -0.00106 0.00000 0.00000 0.00000 - C 5.00075 2.54709 10.21389 0.06993 -0.01775 0.01310 10.45585 -524.34933 857.72282 -0.00967 0.00000 0.00000 0.00000 - C -0.60490 2.43329 10.23362 0.00029 0.04048 -0.02878 1085.47061 546.36523 -2307.54540 -0.03155 0.00000 0.00000 0.00000 - C 5.84032 3.75036 10.08439 -0.09597 -0.00823 0.01943 1529.22552 -885.79105 1217.81563 -0.00367 0.00000 0.00000 0.00000 - C 7.21655 3.71093 10.14217 -0.00421 -0.04054 -0.00937 -38.06189 -912.82600 -810.14737 0.01827 0.00000 0.00000 0.00000 -32 -time= 173.000 (fs) Energy= -186.44898 (Hartree) Temperature= 938.500 (Given Temp.= 926.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.73320 0.00630 -0.08569 -0.02517 -0.07681 -0.02197 696.69255 1186.26831 -631.08769 0.00046 0.00000 0.00000 0.00000 - C 2.08948 0.02477 -0.22280 -0.07588 -0.01182 0.03376 -239.67097 -1223.13108 319.52349 0.01009 0.00000 0.00000 0.00000 - C -0.07604 1.17288 -0.05626 0.02635 0.05301 0.00093 -1172.81884 -1560.34284 -170.79841 0.00282 0.00000 0.00000 0.00000 - C 1.38483 1.27172 0.10227 -0.04754 -0.06195 -0.06033 -175.10319 -149.50395 -1383.05293 -0.02275 0.00000 0.00000 0.00000 - C 0.77267 0.07312 10.09429 0.02940 -0.00349 -0.02317 734.65089 -118.87825 -1087.10864 -0.03816 0.00000 0.00000 0.00000 - C 3.60420 0.03184 10.12478 0.02634 0.03824 0.02897 1100.21103 -174.44970 2116.35954 -0.01862 0.00000 0.00000 0.00000 - C 1.51366 1.34776 10.15993 -0.04427 -0.06367 0.00728 776.66847 158.97687 -980.96399 0.03761 0.00000 0.00000 0.00000 - C 2.85930 1.29500 10.34186 0.07665 -0.02237 -0.02963 -436.00821 -86.02753 676.77754 -0.01410 0.00000 0.00000 0.00000 - C 7.71557 2.39980 -0.25176 0.03605 0.00602 0.02728 -511.61944 937.49809 -838.72987 0.00756 0.00000 0.00000 0.00000 - C 2.02146 2.46541 -0.12208 0.00785 0.01743 0.01070 -617.32919 -632.98549 -1049.72000 0.02355 0.00000 0.00000 0.00000 - C -0.10153 3.66738 -0.25747 0.00331 0.00734 0.01580 -389.32244 -710.72043 661.44205 -0.00357 0.00000 0.00000 0.00000 - C 1.30770 3.70887 -0.26847 0.02305 -0.00559 0.01250 -1043.73199 352.85847 573.57146 -0.01698 0.00000 0.00000 0.00000 - C 0.81918 2.53166 10.11902 -0.00898 0.02302 -0.00453 -135.77590 522.62398 562.28887 0.01823 0.00000 0.00000 0.00000 - C 3.62164 2.51252 10.36638 -0.00531 -0.01391 -0.02322 945.33239 -871.80126 -297.33688 0.00327 0.00000 0.00000 0.00000 - C 1.57120 3.76597 9.97348 -0.06506 0.00238 0.04227 228.03773 189.94078 856.15398 -0.02394 0.00000 0.00000 0.00000 - C 2.96354 3.71677 10.16418 -0.03159 0.02319 -0.00957 -1219.26885 55.80902 328.86913 0.03895 0.00000 0.00000 0.00000 - C 3.43026 -0.05346 -0.21960 0.09062 0.02396 0.00090 -573.03098 140.68326 -144.64573 -0.00266 0.00000 0.00000 0.00000 - C 6.28688 -0.13618 -0.16967 0.01696 0.00242 -0.00393 -1105.42288 835.75864 407.61992 0.00599 0.00000 0.00000 0.00000 - C 4.21590 1.24900 -0.15811 -0.07305 -0.10291 0.00417 -238.01232 313.32287 997.20304 0.00689 0.00000 0.00000 0.00000 - C 5.56494 1.02118 -0.18043 0.05201 0.11995 0.01150 -941.79401 255.40364 -1077.71845 0.01363 0.00000 0.00000 0.00000 - C 5.04192 0.07004 10.14047 0.02284 -0.00817 0.00683 -304.46038 1335.65410 -16.45723 -0.00769 0.00000 0.00000 0.00000 - C 7.84401 0.02000 10.02174 0.06887 -0.01026 0.01889 1430.23907 -293.92773 521.31475 0.01311 0.00000 0.00000 0.00000 - C 5.74910 1.31231 10.26587 -0.01034 -0.02135 -0.02512 664.44566 974.74155 875.18697 -0.00003 0.00000 0.00000 0.00000 - C 7.18262 1.21491 10.13443 -0.02292 0.05719 0.01509 868.07406 535.86354 -1123.49924 0.00529 0.00000 0.00000 0.00000 - C 3.42908 2.38526 -0.07125 0.04201 0.06227 -0.02937 -27.95828 -705.96136 -102.59718 -0.00039 0.00000 0.00000 0.00000 - C 6.35235 2.34353 -0.14380 -0.07470 -0.01932 -0.02277 194.30118 396.41953 1271.35807 -0.01767 0.00000 0.00000 0.00000 - C 4.18171 3.62129 -0.22667 -0.05146 -0.00109 0.00827 126.53624 729.18048 -269.84138 -0.00803 0.00000 0.00000 0.00000 - C 5.56510 3.56493 -0.23862 0.04966 -0.01287 0.01231 -967.95873 -602.41833 17.45278 0.00107 0.00000 0.00000 0.00000 - C 5.00367 2.54140 10.22256 0.07407 -0.00960 0.01215 291.62557 -569.09421 866.67959 -0.00328 0.00000 0.00000 0.00000 - C -0.59459 2.44010 10.21056 -0.00740 0.03113 -0.02349 1031.16139 681.52686 -2305.61413 -0.02366 0.00000 0.00000 0.00000 - C 5.85096 3.74162 10.09673 -0.11082 0.00336 0.01577 1064.41699 -873.71551 1233.87863 -0.00738 0.00000 0.00000 0.00000 - C 7.21602 3.70063 10.13411 0.00852 -0.02555 -0.00843 -53.10663 -1029.57230 -806.50803 0.02042 0.00000 0.00000 0.00000 -32 -time= 174.000 (fs) Energy= -186.45261 (Hartree) Temperature= 857.648 (Given Temp.= 925.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.73880 0.01446 -0.09256 -0.04573 -0.09715 -0.01969 559.64393 816.12978 -687.31245 0.00374 0.00000 0.00000 0.00000 - C 2.08415 0.01269 -0.21841 -0.07252 -0.00190 0.03210 -533.14150 -1208.23487 439.22262 0.01025 0.00000 0.00000 0.00000 - C -0.08611 1.16021 -0.05784 0.03965 0.07954 -0.00209 -1006.68660 -1266.98434 -158.28852 0.00510 0.00000 0.00000 0.00000 - C 1.38125 1.26781 0.08672 -0.04936 -0.06506 -0.05687 -357.67065 -391.48014 -1555.35495 -0.02114 0.00000 0.00000 0.00000 - C 0.78083 0.07185 10.08304 0.02720 0.00022 -0.01926 815.51406 -126.86601 -1124.85467 -0.03368 0.00000 0.00000 0.00000 - C 3.61570 0.03173 10.14603 0.01026 0.03470 0.02415 1150.04335 -11.50827 2124.85517 -0.01608 0.00000 0.00000 0.00000 - C 1.51924 1.34670 10.15092 -0.05161 -0.05695 0.00843 558.59648 -105.67456 -901.46036 0.03243 0.00000 0.00000 0.00000 - C 2.85825 1.29329 10.34709 0.08519 -0.02187 -0.02895 -104.92614 -171.78087 522.81370 -0.00999 0.00000 0.00000 0.00000 - C 7.71217 2.40894 -0.25862 0.03463 -0.00807 0.03158 -340.20371 913.78345 -685.92521 0.00287 0.00000 0.00000 0.00000 - C 2.01592 2.46010 -0.13161 0.01185 0.02019 0.01188 -554.13867 -530.43247 -952.91358 0.01965 0.00000 0.00000 0.00000 - C -0.10509 3.66093 -0.25056 0.00308 0.01786 0.01338 -356.07028 -644.83488 691.26897 -0.00303 0.00000 0.00000 0.00000 - C 1.29873 3.71199 -0.26253 0.02837 -0.01634 0.01111 -897.50212 312.27400 594.59956 -0.01416 0.00000 0.00000 0.00000 - C 0.81753 2.53755 10.12418 0.00258 0.01485 -0.00847 -165.02540 588.61720 515.31137 0.01493 0.00000 0.00000 0.00000 - C 3.63039 2.50369 10.36262 -0.02036 -0.00146 -0.02174 875.57075 -883.28971 -375.66549 0.00000 0.00000 0.00000 0.00000 - C 1.57074 3.76787 9.98331 -0.06623 0.00088 0.03843 -45.75941 189.80202 982.67851 -0.01639 0.00000 0.00000 0.00000 - C 2.95070 3.71823 10.16691 -0.00525 0.01609 -0.00543 -1284.17464 146.34267 273.52957 0.03152 0.00000 0.00000 0.00000 - C 3.42847 -0.05116 -0.22094 0.08707 0.02117 0.00253 -178.65238 230.01608 -133.60318 -0.00496 0.00000 0.00000 0.00000 - C 6.27708 -0.12815 -0.16596 0.02253 -0.00482 -0.00710 -980.56320 802.76207 370.97555 -0.00093 0.00000 0.00000 0.00000 - C 4.21070 1.24782 -0.14848 -0.07290 -0.10193 -0.00008 -520.16833 -117.32043 963.02033 0.01051 0.00000 0.00000 0.00000 - C 5.55810 1.02843 -0.19019 0.05671 0.11493 0.01633 -684.08399 725.58244 -976.24126 0.01580 0.00000 0.00000 0.00000 - C 5.03996 0.08239 10.14059 0.03386 -0.01992 0.01156 -196.88389 1234.39711 11.94019 -0.01110 0.00000 0.00000 0.00000 - C 7.86035 0.01679 10.02745 0.05130 -0.00630 0.01547 1634.55225 -320.26517 570.78338 0.00779 0.00000 0.00000 0.00000 - C 5.75499 1.32070 10.27316 -0.00707 -0.02974 -0.02787 588.79698 838.83819 729.23924 0.00295 0.00000 0.00000 0.00000 - C 7.18994 1.22230 10.12438 -0.01786 0.04585 0.01617 731.34241 738.83645 -1005.21747 -0.00121 0.00000 0.00000 0.00000 - C 3.43051 2.38107 -0.07340 0.03265 0.06973 -0.02921 142.72130 -418.98569 -215.65594 -0.00274 0.00000 0.00000 0.00000 - C 6.35118 2.34651 -0.13265 -0.07685 -0.01896 -0.02766 -116.60902 298.30703 1114.60981 -0.01714 0.00000 0.00000 0.00000 - C 4.18084 3.62816 -0.22889 -0.05563 -0.00976 0.00906 -87.28238 687.45646 -222.69146 -0.00685 0.00000 0.00000 0.00000 - C 5.55792 3.55870 -0.23796 0.05652 0.00052 0.01437 -718.40540 -623.46328 66.15654 0.00304 0.00000 0.00000 0.00000 - C 5.00942 2.53561 10.23127 0.07264 -0.00142 0.01124 575.12507 -578.69650 871.33697 0.00321 0.00000 0.00000 0.00000 - C -0.58511 2.44782 10.18774 -0.01532 0.02120 -0.01820 948.60611 772.06627 -2282.30496 -0.01451 0.00000 0.00000 0.00000 - C 5.85659 3.73346 10.10907 -0.11680 0.01292 0.01236 563.49302 -815.51311 1234.33796 -0.01149 0.00000 0.00000 0.00000 - C 7.21586 3.68983 10.12612 0.01741 -0.00889 -0.00755 -16.05802 -1079.88093 -799.18992 0.02162 0.00000 0.00000 0.00000 -32 -time= 175.000 (fs) Energy= -186.46054 (Hartree) Temperature= 808.751 (Given Temp.= 924.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.74227 0.01829 -0.09988 -0.06139 -0.11019 -0.01715 347.09719 383.37867 -731.95691 0.00602 0.00000 0.00000 0.00000 - C 2.07616 0.00114 -0.21294 -0.06247 0.00717 0.02968 -798.48194 -1154.85970 546.41383 0.00947 0.00000 0.00000 0.00000 - C -0.09407 1.15139 -0.05943 0.04891 0.09838 -0.00498 -796.02671 -882.43694 -158.69695 0.00720 0.00000 0.00000 0.00000 - C 1.37586 1.26147 0.06966 -0.04846 -0.06365 -0.05286 -538.52606 -633.91146 -1705.96747 -0.01874 0.00000 0.00000 0.00000 - C 0.78967 0.07065 10.07159 0.02348 0.00375 -0.01494 883.93945 -119.57819 -1145.64947 -0.02745 0.00000 0.00000 0.00000 - C 3.62704 0.03302 10.16718 -0.00477 0.02955 0.01895 1133.29487 128.91587 2114.86058 -0.01297 0.00000 0.00000 0.00000 - C 1.52247 1.34340 10.14270 -0.05281 -0.04832 0.00981 322.36660 -329.88684 -821.96208 0.02555 0.00000 0.00000 0.00000 - C 2.86069 1.29077 10.35089 0.08679 -0.02041 -0.02833 243.68433 -251.25230 379.72791 -0.00591 0.00000 0.00000 0.00000 - C 7.71034 2.41729 -0.26386 0.02961 -0.02067 0.03522 -183.45306 835.08545 -524.02029 -0.00166 0.00000 0.00000 0.00000 - C 2.01113 2.45588 -0.14018 0.01517 0.02042 0.01312 -478.40413 -422.29850 -856.88599 0.01461 0.00000 0.00000 0.00000 - C -0.10835 3.65553 -0.24345 0.00285 0.02636 0.01093 -325.67764 -540.29936 710.26733 -0.00136 0.00000 0.00000 0.00000 - C 1.29135 3.71430 -0.25643 0.03211 -0.02627 0.00994 -737.83995 230.62762 609.34750 -0.01063 0.00000 0.00000 0.00000 - C 0.81607 2.54373 10.12873 0.01305 0.00536 -0.01187 -146.30730 618.73581 455.14352 0.01162 0.00000 0.00000 0.00000 - C 3.63788 2.49524 10.35818 -0.03113 0.00984 -0.02018 749.27548 -844.57971 -444.28909 -0.00293 0.00000 0.00000 0.00000 - C 1.56764 3.76971 9.99419 -0.06373 -0.00097 0.03435 -310.35237 183.74811 1087.90772 -0.00879 0.00000 0.00000 0.00000 - C 2.93829 3.72027 10.16929 0.01870 0.01005 -0.00152 -1240.46264 203.78895 237.82161 0.02351 0.00000 0.00000 0.00000 - C 3.43029 -0.04813 -0.22211 0.07532 0.01781 0.00432 181.29173 303.68599 -116.66375 -0.00696 0.00000 0.00000 0.00000 - C 6.26868 -0.12073 -0.16273 0.02638 -0.00961 -0.00985 -840.24617 742.79111 323.63967 -0.00670 0.00000 0.00000 0.00000 - C 4.20283 1.24260 -0.13934 -0.06742 -0.09607 -0.00410 -787.68189 -522.19060 914.05521 0.01307 0.00000 0.00000 0.00000 - C 5.55389 1.03995 -0.19880 0.05719 0.10519 0.02064 -420.97456 1152.09738 -861.12759 0.01643 0.00000 0.00000 0.00000 - C 5.03945 0.09331 10.14117 0.04184 -0.03001 0.01576 -50.48582 1091.73558 57.93684 -0.01360 0.00000 0.00000 0.00000 - C -0.64206 0.01350 10.03349 0.03194 -0.00122 0.01183 1758.73505 -329.49793 604.28141 0.00251 0.00000 0.00000 0.00000 - C 5.76029 1.32746 10.27896 -0.00207 -0.03693 -0.02993 530.56996 676.57960 580.08132 0.00577 0.00000 0.00000 0.00000 - C 7.19616 1.23116 10.11549 -0.01180 0.03252 0.01685 622.42216 886.28019 -889.25641 -0.00787 0.00000 0.00000 0.00000 - C 3.43318 2.37991 -0.07663 0.02150 0.07223 -0.02852 267.09424 -116.79953 -322.46666 -0.00450 0.00000 0.00000 0.00000 - C 6.34698 2.34858 -0.12318 -0.07345 -0.01761 -0.03195 -420.43065 206.81923 946.85923 -0.01601 0.00000 0.00000 0.00000 - C 4.17777 3.63430 -0.23064 -0.05361 -0.01699 0.00951 -307.05784 613.39341 -174.92301 -0.00499 0.00000 0.00000 0.00000 - C 5.55338 3.55280 -0.23675 0.05777 0.01346 0.01595 -454.35058 -589.90482 120.72390 0.00474 0.00000 0.00000 0.00000 - C 5.01780 2.53006 10.24000 0.06553 0.00641 0.01042 838.80862 -555.20264 872.62015 0.00940 0.00000 0.00000 0.00000 - C -0.57672 2.45601 10.16534 -0.02273 0.01118 -0.01316 838.93489 818.47987 -2240.36823 -0.00462 0.00000 0.00000 0.00000 - C 5.85724 3.72624 10.12129 -0.11378 0.02084 0.00914 64.31194 -722.27752 1221.79930 -0.01583 0.00000 0.00000 0.00000 - C 7.21641 3.67922 10.11822 0.02129 0.00844 -0.00660 54.93280 -1061.16680 -789.25311 0.02162 0.00000 0.00000 0.00000 -32 -time= 176.000 (fs) Energy= -186.47291 (Hartree) Temperature= 795.023 (Given Temp.= 923.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.74309 0.01749 -0.10753 -0.07034 -0.11291 -0.01427 82.39733 -79.88163 -764.95244 0.00691 0.00000 0.00000 0.00000 - C 2.06605 -0.00955 -0.20655 -0.04765 0.01513 0.02651 -1010.86897 -1068.84311 638.99210 0.00797 0.00000 0.00000 0.00000 - C -0.09966 1.14697 -0.06114 0.05206 0.10640 -0.00787 -559.42418 -442.10851 -170.98198 0.00841 0.00000 0.00000 0.00000 - C 1.36879 1.25288 0.05131 -0.04505 -0.05788 -0.04836 -707.28395 -859.22952 -1834.79044 -0.01558 0.00000 0.00000 0.00000 - C 0.79902 0.06967 10.06009 0.01833 0.00692 -0.01042 934.92538 -98.55907 -1149.28952 -0.01988 0.00000 0.00000 0.00000 - C 3.63762 0.03543 10.18804 -0.01736 0.02339 0.01350 1058.05367 241.71210 2086.61187 -0.00950 0.00000 0.00000 0.00000 - C 1.52340 1.33832 10.13528 -0.04773 -0.03840 0.01157 93.51850 -508.40716 -741.80882 0.01754 0.00000 0.00000 0.00000 - C 2.86651 1.28756 10.35336 0.08157 -0.01810 -0.02794 581.60256 -321.14131 246.66518 -0.00209 0.00000 0.00000 0.00000 - C 7.70979 2.42439 -0.26742 0.02229 -0.03129 0.03818 -54.95173 710.43514 -356.15838 -0.00565 0.00000 0.00000 0.00000 - C 2.00720 2.45269 -0.14779 0.01751 0.01840 0.01427 -393.56395 -319.09147 -761.66915 0.00887 0.00000 0.00000 0.00000 - C -0.11133 3.65145 -0.23626 0.00243 0.03230 0.00852 -298.07199 -407.30655 719.15006 0.00149 0.00000 0.00000 0.00000 - C 1.28563 3.71543 -0.25024 0.03419 -0.03496 0.00896 -571.85298 113.28786 619.24674 -0.00673 0.00000 0.00000 0.00000 - C 0.81521 2.54983 10.13258 0.02124 -0.00476 -0.01463 -86.44377 609.73465 384.71454 0.00859 0.00000 0.00000 0.00000 - C 3.64375 2.48761 10.35314 -0.03693 0.01951 -0.01846 586.71476 -763.12802 -503.73979 -0.00543 0.00000 0.00000 0.00000 - C 1.56212 3.77142 10.00591 -0.05698 -0.00316 0.03021 -551.95700 170.73819 1172.55697 -0.00160 0.00000 0.00000 0.00000 - C 2.92725 3.72261 10.17149 0.03835 0.00515 0.00200 -1103.68252 234.22225 219.86685 0.01530 0.00000 0.00000 0.00000 - C 3.43505 -0.04452 -0.22304 0.05727 0.01332 0.00619 476.04522 360.46419 -93.53749 -0.00827 0.00000 0.00000 0.00000 - C 6.26175 -0.11405 -0.16005 0.02888 -0.01208 -0.01219 -692.29061 667.29593 267.87612 -0.01095 0.00000 0.00000 0.00000 - C 4.19262 1.23376 -0.13082 -0.05701 -0.08491 -0.00797 -1020.57851 -883.76692 852.24884 0.01439 0.00000 0.00000 0.00000 - C 5.55220 1.05515 -0.20615 0.05325 0.09111 0.02449 -169.52515 1519.26543 -735.37148 0.01557 0.00000 0.00000 0.00000 - C 5.04066 0.10247 10.14235 0.04656 -0.03866 0.01937 120.76224 916.73969 118.57048 -0.01537 0.00000 0.00000 0.00000 - C -0.62406 0.01032 10.03971 0.01226 0.00424 0.00798 1800.56744 -318.12556 622.03730 -0.00244 0.00000 0.00000 0.00000 - C 5.76525 1.33240 10.28327 0.00415 -0.04262 -0.03136 495.99217 494.21260 430.64830 0.00830 0.00000 0.00000 0.00000 - C 7.20160 1.24090 10.10771 -0.00564 0.01852 0.01721 544.08780 973.59701 -777.38955 -0.01425 0.00000 0.00000 0.00000 - C 3.43659 2.38171 -0.08085 0.00966 0.06969 -0.02734 340.60681 180.20977 -421.58535 -0.00559 0.00000 0.00000 0.00000 - C 6.34002 2.34984 -0.11547 -0.06523 -0.01521 -0.03559 -695.76723 125.58244 771.12189 -0.01412 0.00000 0.00000 0.00000 - C 4.17269 3.63944 -0.23192 -0.04600 -0.02269 0.00967 -508.00602 514.55763 -128.00209 -0.00273 0.00000 0.00000 0.00000 - C 5.55139 3.54773 -0.23496 0.05369 0.02549 0.01698 -198.89958 -506.46868 179.00352 0.00602 0.00000 0.00000 0.00000 - C 5.02842 2.52504 10.24871 0.05337 0.01338 0.00960 1061.58655 -501.89772 871.42827 0.01500 0.00000 0.00000 0.00000 - C -0.56966 2.46424 10.14351 -0.02873 0.00155 -0.00859 705.83223 823.07412 -2182.71354 0.00540 0.00000 0.00000 0.00000 - C 5.85326 3.72022 10.13327 -0.10263 0.02748 0.00595 -397.63049 -602.51558 1198.15563 -0.01995 0.00000 0.00000 0.00000 - C 7.21779 3.66947 10.11046 0.02002 0.02552 -0.00536 138.10593 -974.65819 -776.90464 0.02037 0.00000 0.00000 0.00000 -32 -time= 177.000 (fs) Energy= -186.48813 (Hartree) Temperature= 808.539 (Given Temp.= 922.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.74104 0.01218 -0.11539 -0.07205 -0.10428 -0.01096 -205.36412 -531.57935 -785.70788 0.00640 0.00000 0.00000 0.00000 - C 2.05451 -0.01911 -0.19940 -0.03042 0.02166 0.02267 -1154.29928 -956.16493 715.00996 0.00596 0.00000 0.00000 0.00000 - C -0.10288 1.14705 -0.06308 0.04827 0.10262 -0.01087 -322.35846 8.53447 -194.60246 0.00835 0.00000 0.00000 0.00000 - C 1.36024 1.24236 0.03190 -0.03939 -0.04823 -0.04349 -854.87773 -1051.27733 -1941.43085 -0.01180 0.00000 0.00000 0.00000 - C 0.80866 0.06901 10.04873 0.01181 0.00947 -0.00589 963.79035 -65.84504 -1135.93987 -0.01143 0.00000 0.00000 0.00000 - C 3.64699 0.03868 10.20844 -0.02656 0.01666 0.00805 936.95083 324.41952 2040.25938 -0.00598 0.00000 0.00000 0.00000 - C 1.52237 1.33193 10.12868 -0.03737 -0.02774 0.01359 -103.54215 -638.79892 -659.42259 0.00910 0.00000 0.00000 0.00000 - C 2.87533 1.28378 10.35458 0.07054 -0.01499 -0.02777 882.67992 -378.64364 121.92571 0.00136 0.00000 0.00000 0.00000 - C 7.71016 2.42989 -0.26927 0.01406 -0.03946 0.04043 37.67055 549.92645 -185.00686 -0.00897 0.00000 0.00000 0.00000 - C 2.00416 2.45040 -0.15447 0.01879 0.01453 0.01520 -303.90659 -229.43390 -667.43294 0.00289 0.00000 0.00000 0.00000 - C -0.11407 3.64888 -0.22907 0.00180 0.03516 0.00611 -273.87200 -257.32074 718.72359 0.00528 0.00000 0.00000 0.00000 - C 1.28157 3.71510 -0.24399 0.03468 -0.04201 0.00818 -406.27118 -33.23092 625.39662 -0.00283 0.00000 0.00000 0.00000 - C 0.81524 2.55544 10.13565 0.02634 -0.01484 -0.01685 3.46228 561.11003 307.01691 0.00596 0.00000 0.00000 0.00000 - C 3.64785 2.48113 10.34760 -0.03794 0.02748 -0.01662 409.42152 -647.55496 -554.00398 -0.00747 0.00000 0.00000 0.00000 - C 1.55457 3.77291 10.01829 -0.04590 -0.00554 0.02617 -755.18927 149.77383 1237.72596 0.00483 0.00000 0.00000 0.00000 - C 2.91830 3.72505 10.17366 0.05246 0.00133 0.00508 -895.66631 243.69256 217.23279 0.00721 0.00000 0.00000 0.00000 - C 3.44189 -0.04055 -0.22368 0.03524 0.00725 0.00800 684.14803 396.83420 -64.13992 -0.00850 0.00000 0.00000 0.00000 - C 6.25633 -0.10819 -0.15799 0.03032 -0.01257 -0.01409 -542.33024 586.37273 205.65014 -0.01364 0.00000 0.00000 0.00000 - C 4.18061 1.22193 -0.12303 -0.04223 -0.06801 -0.01157 -1201.32002 -1183.66110 778.84969 0.01445 0.00000 0.00000 0.00000 - C 5.55273 1.07328 -0.21216 0.04504 0.07298 0.02780 53.51573 1813.54080 -601.15987 0.01353 0.00000 0.00000 0.00000 - C 5.04369 0.10964 10.14426 0.04785 -0.04595 0.02239 302.82393 716.51065 190.89622 -0.01654 0.00000 0.00000 0.00000 - C -0.60642 0.00746 10.04595 -0.00646 0.00952 0.00403 1763.14287 -285.63625 624.10748 -0.00693 0.00000 0.00000 0.00000 - C 5.77014 1.33539 10.28610 0.01091 -0.04650 -0.03215 488.82911 298.42667 283.22653 0.01045 0.00000 0.00000 0.00000 - C 7.20655 1.25091 10.10101 -0.00001 0.00486 0.01727 495.10965 1001.34279 -670.54739 -0.01992 0.00000 0.00000 0.00000 - C 3.44022 2.38624 -0.08596 -0.00205 0.06221 -0.02566 363.18400 452.71410 -511.64400 -0.00609 0.00000 0.00000 0.00000 - C 6.33077 2.35042 -0.10957 -0.05314 -0.01156 -0.03838 -925.33833 58.16702 590.20033 -0.01132 0.00000 0.00000 0.00000 - C 4.16600 3.64342 -0.23275 -0.03403 -0.02675 0.00955 -669.06868 398.17755 -82.90283 -0.00039 0.00000 0.00000 0.00000 - C 5.55166 3.54394 -0.23257 0.04519 0.03634 0.01742 27.35170 -379.14404 238.76453 0.00668 0.00000 0.00000 0.00000 - C 5.04068 2.52080 10.25739 0.03726 0.01878 0.00874 1225.69828 -423.68494 867.99824 0.01979 0.00000 0.00000 0.00000 - C -0.56410 2.47214 10.12239 -0.03272 -0.00715 -0.00453 555.86471 789.61199 -2112.11528 0.01494 0.00000 0.00000 0.00000 - C 5.84534 3.71559 10.14491 -0.08509 0.03323 0.00270 -792.49124 -462.54386 1164.20246 -0.02337 0.00000 0.00000 0.00000 - C 7.21991 3.66123 10.10284 0.01472 0.04142 -0.00373 212.25214 -824.63546 -761.12979 0.01799 0.00000 0.00000 0.00000 -32 -time= 178.000 (fs) Energy= -186.50335 (Hartree) Temperature= 832.012 (Given Temp.= 921.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.73617 0.00290 -0.12332 -0.06738 -0.08585 -0.00728 -486.54321 -927.47222 -792.98482 0.00489 0.00000 0.00000 0.00000 - C 2.04228 -0.02734 -0.19168 -0.01295 0.02636 0.01830 -1222.60369 -823.58621 772.69282 0.00361 0.00000 0.00000 0.00000 - C -0.10401 1.15128 -0.06538 0.03838 0.08861 -0.01391 -112.26700 422.42553 -229.41518 0.00712 0.00000 0.00000 0.00000 - C 1.35051 1.23040 0.01164 -0.03182 -0.03554 -0.03829 -973.54422 -1196.34743 -2025.45754 -0.00755 0.00000 0.00000 0.00000 - C 0.81832 0.06877 10.03767 0.00420 0.01100 -0.00153 966.00630 -24.48745 -1106.21807 -0.00265 0.00000 0.00000 0.00000 - C 3.65484 0.04244 10.22821 -0.03173 0.00965 0.00274 785.52905 376.37677 1976.35328 -0.00264 0.00000 0.00000 0.00000 - C 1.51987 1.32472 10.12295 -0.02332 -0.01672 0.01570 -249.52541 -720.60609 -573.52958 0.00092 0.00000 0.00000 0.00000 - C 2.88659 1.27956 10.35462 0.05524 -0.01124 -0.02765 1125.78239 -421.26441 3.95473 0.00444 0.00000 0.00000 0.00000 - C 7.71109 2.43354 -0.26940 0.00598 -0.04471 0.04188 92.65127 364.67869 -13.17527 -0.01163 0.00000 0.00000 0.00000 - C 2.00202 2.44880 -0.16022 0.01898 0.00944 0.01574 -213.70533 -159.92506 -574.67034 -0.00288 0.00000 0.00000 0.00000 - C -0.11660 3.64785 -0.22198 0.00101 0.03460 0.00371 -253.68237 -103.24200 709.35863 0.00951 0.00000 0.00000 0.00000 - C 1.27910 3.71309 -0.23770 0.03350 -0.04689 0.00757 -247.08660 -201.24200 628.78492 0.00074 0.00000 0.00000 0.00000 - C 0.81634 2.56019 10.13789 0.02785 -0.02441 -0.01857 109.64683 474.71888 224.39175 0.00374 0.00000 0.00000 0.00000 - C 3.65022 2.47607 10.34165 -0.03480 0.03371 -0.01458 236.95163 -506.05040 -595.04679 -0.00906 0.00000 0.00000 0.00000 - C 1.54552 3.77412 10.03114 -0.03091 -0.00790 0.02226 -904.82090 120.34771 1284.84083 0.01021 0.00000 0.00000 0.00000 - C 2.91188 3.72742 10.17594 0.06068 -0.00158 0.00771 -641.58944 237.57877 227.39152 -0.00049 0.00000 0.00000 0.00000 - C 3.44983 -0.03648 -0.22397 0.01142 -0.00080 0.00963 794.12936 407.37251 -28.91084 -0.00744 0.00000 0.00000 0.00000 - C 6.25239 -0.10311 -0.15660 0.03080 -0.01147 -0.01550 -394.31773 507.96291 138.97989 -0.01509 0.00000 0.00000 0.00000 - C 4.16746 1.20790 -0.11608 -0.02422 -0.04557 -0.01478 -1315.08873 -1402.33367 695.26907 0.01345 0.00000 0.00000 0.00000 - C 5.55506 1.09351 -0.21677 0.03316 0.05113 0.03044 232.83271 2022.58705 -460.66384 0.01073 0.00000 0.00000 0.00000 - C 5.04850 0.11461 10.14699 0.04571 -0.05177 0.02495 481.70735 497.21554 272.18936 -0.01721 0.00000 0.00000 0.00000 - C -0.58989 0.00512 10.05206 -0.02326 0.01423 0.00008 1653.84086 -233.73241 610.80332 -0.01091 0.00000 0.00000 0.00000 - C 5.77524 1.33635 10.28750 0.01745 -0.04824 -0.03235 509.81188 96.62205 139.96194 0.01212 0.00000 0.00000 0.00000 - C 7.21127 1.26065 10.09531 0.00460 -0.00773 0.01706 471.71025 973.72051 -569.27873 -0.02448 0.00000 0.00000 0.00000 - C 3.44360 2.39306 -0.09187 -0.01299 0.05034 -0.02352 337.77259 682.49523 -591.20315 -0.00612 0.00000 0.00000 0.00000 - C 6.31981 2.35051 -0.10550 -0.03815 -0.00639 -0.04013 -1096.17091 8.74931 407.30767 -0.00760 0.00000 0.00000 0.00000 - C 4.15825 3.64614 -0.23316 -0.01925 -0.02888 0.00922 -774.85060 271.40190 -40.55929 0.00171 0.00000 0.00000 0.00000 - C 5.55374 3.54179 -0.22960 0.03360 0.04559 0.01733 208.50834 -214.55586 297.72740 0.00657 0.00000 0.00000 0.00000 - C 5.05386 2.51752 10.26601 0.01887 0.02200 0.00780 1318.25566 -327.85215 862.23223 0.02351 0.00000 0.00000 0.00000 - C -0.56012 2.47937 10.10208 -0.03429 -0.01440 -0.00086 397.55886 723.49237 -2030.83153 0.02336 0.00000 0.00000 0.00000 - C 5.83435 3.71253 10.15611 -0.06341 0.03822 -0.00064 -1098.57061 -306.55548 1120.07461 -0.02561 0.00000 0.00000 0.00000 - C 7.22253 3.65504 10.09544 0.00701 0.05528 -0.00176 261.67143 -618.49288 -740.36901 0.01476 0.00000 0.00000 0.00000 -32 -time= 179.000 (fs) Energy= -186.51556 (Hartree) Temperature= 844.899 (Given Temp.= 920.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.72881 -0.00941 -0.13118 -0.05826 -0.06104 -0.00344 -736.16409 -1231.27026 -785.74517 0.00298 0.00000 0.00000 0.00000 - C 2.03010 -0.03413 -0.18357 0.00302 0.02877 0.01352 -1218.30432 -679.00651 810.71860 0.00110 0.00000 0.00000 0.00000 - C -0.10353 1.15888 -0.06813 0.02437 0.06773 -0.01683 47.94511 760.74332 -275.06105 0.00515 0.00000 0.00000 0.00000 - C 1.33994 1.21756 -0.00922 -0.02269 -0.02092 -0.03270 -1056.96510 -1284.50830 -2086.40899 -0.00311 0.00000 0.00000 0.00000 - C 0.82770 0.06898 10.02706 -0.00422 0.01121 0.00254 938.24137 21.08103 -1061.27268 0.00587 0.00000 0.00000 0.00000 - C 3.66105 0.04642 10.24717 -0.03278 0.00254 -0.00240 621.01599 397.90801 1895.78943 0.00029 0.00000 0.00000 0.00000 - C 1.51655 1.31718 10.11811 -0.00739 -0.00570 0.01757 -332.17267 -754.76554 -483.64714 -0.00640 0.00000 0.00000 0.00000 - C 2.89956 1.27509 10.35354 0.03754 -0.00690 -0.02745 1296.76894 -447.17838 -108.00764 0.00714 0.00000 0.00000 0.00000 - C 7.71221 2.43521 -0.26783 -0.00117 -0.04666 0.04245 112.51490 167.20571 156.48285 -0.01378 0.00000 0.00000 0.00000 - C 2.00075 2.44765 -0.16506 0.01821 0.00369 0.01575 -127.13108 -114.41910 -484.58694 -0.00799 0.00000 0.00000 0.00000 - C -0.11898 3.64826 -0.21507 0.00033 0.03053 0.00134 -237.85576 41.27105 691.38693 0.01355 0.00000 0.00000 0.00000 - C 1.27809 3.70928 -0.23140 0.03093 -0.04920 0.00714 -100.32250 -381.31470 630.15210 0.00379 0.00000 0.00000 0.00000 - C 0.81851 2.56373 10.13928 0.02586 -0.03297 -0.01993 217.06948 354.13541 138.89025 0.00189 0.00000 0.00000 0.00000 - C 3.65107 2.47261 10.33539 -0.02848 0.03817 -0.01230 85.44000 -346.48779 -626.46814 -0.01024 0.00000 0.00000 0.00000 - C 1.53564 3.77495 10.04429 -0.01321 -0.01002 0.01852 -987.74315 82.86039 1315.16624 0.01438 0.00000 0.00000 0.00000 - C 2.90821 3.72962 10.17842 0.06324 -0.00365 0.00992 -366.81869 220.20040 247.89968 -0.00751 0.00000 0.00000 0.00000 - C 3.45787 -0.03263 -0.22386 -0.01222 -0.01086 0.01085 803.49677 385.25691 11.23359 -0.00526 0.00000 0.00000 0.00000 - C 6.24987 -0.09873 -0.15590 0.03030 -0.00925 -0.01644 -251.64719 438.11677 69.85163 -0.01574 0.00000 0.00000 0.00000 - C 4.15394 1.19269 -0.11004 -0.00449 -0.01861 -0.01743 -1351.99542 -1521.43814 603.28550 0.01165 0.00000 0.00000 0.00000 - C 5.55862 1.11486 -0.21994 0.01870 0.02620 0.03226 355.98940 2135.43482 -316.49678 0.00764 0.00000 0.00000 0.00000 - C 5.05494 0.11726 10.15059 0.04043 -0.05586 0.02704 644.00546 265.09027 360.25014 -0.01744 0.00000 0.00000 0.00000 - C -0.57505 0.00347 10.05789 -0.03742 0.01819 -0.00371 1483.30561 -165.44640 582.75098 -0.01432 0.00000 0.00000 0.00000 - C 5.78080 1.33533 10.28753 0.02293 -0.04751 -0.03195 556.67771 -102.67997 2.72715 0.01318 0.00000 0.00000 0.00000 - C 7.21595 1.26962 10.09057 0.00796 -0.01886 0.01659 468.45698 897.40687 -474.11730 -0.02756 0.00000 0.00000 0.00000 - C 3.44629 2.40160 -0.09846 -0.02268 0.03495 -0.02094 269.66848 854.18913 -658.89893 -0.00585 0.00000 0.00000 0.00000 - C 6.30781 2.35033 -0.10324 -0.02126 0.00056 -0.04066 -1199.47116 -17.46099 226.25574 -0.00312 0.00000 0.00000 0.00000 - C 4.15008 3.64756 -0.23317 -0.00332 -0.02880 0.00878 -816.71894 142.18022 -1.52412 0.00336 0.00000 0.00000 0.00000 - C 5.55709 3.54159 -0.22606 0.02040 0.05282 0.01670 334.56221 -20.51393 353.82146 0.00563 0.00000 0.00000 0.00000 - C 5.06719 2.51528 10.27455 0.00006 0.02252 0.00663 1333.41394 -223.83910 853.69193 0.02595 0.00000 0.00000 0.00000 - C -0.55772 2.48569 10.08268 -0.03349 -0.01966 0.00260 240.66546 631.84299 -1940.36111 0.03012 0.00000 0.00000 0.00000 - C 5.82131 3.71115 10.16677 -0.03979 0.04229 -0.00395 -1303.78923 -137.99442 1065.52911 -0.02637 0.00000 0.00000 0.00000 - C 7.22530 3.65138 10.08831 -0.00138 0.06619 0.00047 277.86150 -366.59977 -713.28730 0.01099 0.00000 0.00000 0.00000 -32 -time= 180.000 (fs) Energy= -186.52274 (Hartree) Temperature= 831.432 (Given Temp.= 919.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.71943 -0.02363 -0.13882 -0.04663 -0.03367 0.00031 -938.05104 -1421.82887 -763.94994 0.00119 0.00000 0.00000 0.00000 - C 2.01859 -0.03945 -0.17529 0.01645 0.02866 0.00858 -1150.64137 -531.85352 828.39390 -0.00145 0.00000 0.00000 0.00000 - C -0.10209 1.16888 -0.07144 0.00865 0.04369 -0.01937 144.22228 999.78301 -330.62312 0.00292 0.00000 0.00000 0.00000 - C 1.32893 1.20445 -0.03046 -0.01251 -0.00551 -0.02673 -1100.54671 -1310.53689 -2123.64211 0.00122 0.00000 0.00000 0.00000 - C 0.83648 0.06963 10.01703 -0.01289 0.00995 0.00634 878.49677 65.44005 -1002.76808 0.01359 0.00000 0.00000 0.00000 - C 3.66565 0.05032 10.26516 -0.03006 -0.00455 -0.00733 460.29465 390.08100 1799.74208 0.00258 0.00000 0.00000 0.00000 - C 1.51308 1.30974 10.11420 0.00868 0.00474 0.01908 -346.91105 -743.43332 -390.71703 -0.01238 0.00000 0.00000 0.00000 - C 2.91345 1.27054 10.35139 0.01914 -0.00192 -0.02696 1389.42751 -454.69299 -214.08582 0.00946 0.00000 0.00000 0.00000 - C 7.71324 2.43492 -0.26463 -0.00703 -0.04510 0.04211 102.66581 -28.93819 320.81692 -0.01548 0.00000 0.00000 0.00000 - C 2.00027 2.44671 -0.16905 0.01656 -0.00221 0.01519 -47.75959 -94.30476 -398.95537 -0.01209 0.00000 0.00000 0.00000 - C -0.12124 3.64989 -0.20841 -0.00010 0.02315 -0.00093 -225.70635 162.74116 665.28261 0.01683 0.00000 0.00000 0.00000 - C 1.27839 3.70365 -0.22509 0.02712 -0.04858 0.00684 29.20346 -562.74197 630.23509 0.00620 0.00000 0.00000 0.00000 - C 0.82162 2.56578 10.13980 0.02094 -0.03997 -0.02100 311.66672 204.82647 51.96785 0.00039 0.00000 0.00000 0.00000 - C 3.65073 2.47084 10.32891 -0.02018 0.04080 -0.00980 -33.52523 -176.46371 -647.73038 -0.01103 0.00000 0.00000 0.00000 - C 1.52568 3.77533 10.05759 0.00556 -0.01162 0.01486 -996.17036 38.60071 1330.05070 0.01728 0.00000 0.00000 0.00000 - C 2.90727 3.73158 10.18118 0.06108 -0.00495 0.01182 -94.59240 195.42186 276.64419 -0.01358 0.00000 0.00000 0.00000 - C 3.46504 -0.02939 -0.22332 -0.03408 -0.02231 0.01162 717.52852 323.85842 54.47625 -0.00233 0.00000 0.00000 0.00000 - C 6.24869 -0.09492 -0.15590 0.02859 -0.00635 -0.01686 -117.79003 380.80129 0.16548 -0.01591 0.00000 0.00000 0.00000 - C 4.14085 1.17741 -0.10499 0.01537 0.01088 -0.01944 -1308.60647 -1527.36980 505.34404 0.00931 0.00000 0.00000 0.00000 - C 5.56277 1.13630 -0.22165 0.00291 -0.00074 0.03309 415.33879 2144.12560 -171.82415 0.00474 0.00000 0.00000 0.00000 - C 5.06272 0.11753 10.15512 0.03262 -0.05785 0.02875 778.03902 27.34989 453.03313 -0.01714 0.00000 0.00000 0.00000 - C -0.56241 0.00262 10.06330 -0.04842 0.02137 -0.00730 1264.58103 -84.40872 541.15966 -0.01701 0.00000 0.00000 0.00000 - C 5.78704 1.33243 10.28626 0.02662 -0.04424 -0.03101 623.96330 -289.93650 -126.57008 0.01352 0.00000 0.00000 0.00000 - C 7.22075 1.27743 10.08672 0.01003 -0.02817 0.01586 479.31120 780.36791 -385.56122 -0.02890 0.00000 0.00000 0.00000 - C 3.44795 2.41117 -0.10560 -0.03078 0.01731 -0.01800 165.75141 956.52493 -713.57883 -0.00543 0.00000 0.00000 0.00000 - C 6.29550 2.35019 -0.10272 -0.00356 0.00946 -0.03995 -1230.76710 -14.38685 51.62614 0.00188 0.00000 0.00000 0.00000 - C 4.14215 3.64775 -0.23283 0.01217 -0.02640 0.00818 -792.96228 19.37150 33.95747 0.00451 0.00000 0.00000 0.00000 - C 5.56111 3.54353 -0.22201 0.00697 0.05761 0.01561 401.74271 193.84239 405.12201 0.00389 0.00000 0.00000 0.00000 - C 5.07992 2.51406 10.28297 -0.01732 0.02027 0.00518 1272.97318 -122.64659 841.56352 0.02692 0.00000 0.00000 0.00000 - C -0.55677 2.49093 10.06426 -0.03071 -0.02252 0.00590 94.39318 523.67991 -1841.58947 0.03481 0.00000 0.00000 0.00000 - C 5.80726 3.71154 10.17678 -0.01622 0.04513 -0.00706 -1405.21699 39.18104 1000.99552 -0.02547 0.00000 0.00000 0.00000 - C 7.22790 3.65055 10.08152 -0.00897 0.07349 0.00281 259.64744 -82.45447 -678.98095 0.00694 0.00000 0.00000 0.00000 -32 -time= 181.000 (fs) Energy= -186.52463 (Hartree) Temperature= 786.713 (Given Temp.= 918.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.70858 -0.03857 -0.14610 -0.03396 -0.00695 0.00370 -1084.70071 -1494.49797 -728.65080 -0.00017 0.00000 0.00000 0.00000 - C 2.00827 -0.04338 -0.16703 0.02681 0.02599 0.00369 -1032.82057 -392.27270 826.07950 -0.00389 0.00000 0.00000 0.00000 - C -0.10036 1.18020 -0.07538 -0.00670 0.01945 -0.02126 172.75585 1131.80615 -394.22240 0.00091 0.00000 0.00000 0.00000 - C 1.31791 1.19171 -0.05183 -0.00181 0.00948 -0.02045 -1102.00829 -1274.33804 -2136.99374 0.00502 0.00000 0.00000 0.00000 - C 0.84436 0.07066 10.00771 -0.02112 0.00722 0.00983 787.19287 102.77183 -932.47638 0.02000 0.00000 0.00000 0.00000 - C 3.66884 0.05386 10.28206 -0.02440 -0.01141 -0.01193 318.25013 354.29502 1689.78964 0.00413 0.00000 0.00000 0.00000 - C 1.51012 1.30283 10.11124 0.02351 0.01400 0.02000 -296.33800 -691.07182 -296.20276 -0.01674 0.00000 0.00000 0.00000 - C 2.92750 1.26612 10.34826 0.00147 0.00364 -0.02618 1404.81923 -442.15790 -313.58597 0.01134 0.00000 0.00000 0.00000 - C 7.71394 2.43282 -0.25986 -0.01166 -0.04014 0.04083 69.64874 -209.94473 476.69735 -0.01670 0.00000 0.00000 0.00000 - C 2.00049 2.44572 -0.17225 0.01413 -0.00789 0.01405 21.30712 -99.00513 -319.79312 -0.01502 0.00000 0.00000 0.00000 - C -0.12340 3.65238 -0.20210 0.00001 0.01322 -0.00300 -216.02814 249.09632 631.78386 0.01889 0.00000 0.00000 0.00000 - C 1.27976 3.69631 -0.21880 0.02232 -0.04494 0.00667 137.52976 -733.99798 629.73369 0.00791 0.00000 0.00000 0.00000 - C 0.82545 2.56612 10.13945 0.01406 -0.04489 -0.02183 382.39316 34.11723 -35.28424 -0.00077 0.00000 0.00000 0.00000 - C 3.64960 2.47081 10.32232 -0.01087 0.04147 -0.00706 -113.60608 -3.64512 -658.50293 -0.01139 0.00000 0.00000 0.00000 - C 1.51639 3.77523 10.07090 0.02365 -0.01257 0.01124 -929.27476 -10.05465 1330.75642 0.01891 0.00000 0.00000 0.00000 - C 2.90883 3.73325 10.18430 0.05532 -0.00550 0.01339 156.53859 166.70546 312.01857 -0.01840 0.00000 0.00000 0.00000 - C 3.47052 -0.02720 -0.22233 -0.05260 -0.03375 0.01196 547.74391 219.25827 98.97195 0.00092 0.00000 0.00000 0.00000 - C 6.24872 -0.09154 -0.15658 0.02548 -0.00313 -0.01677 3.04989 338.17939 -68.03800 -0.01574 0.00000 0.00000 0.00000 - C 4.12897 1.16326 -0.10095 0.03352 0.03995 -0.02083 -1188.09400 -1415.23423 404.16581 0.00667 0.00000 0.00000 0.00000 - C 5.56686 1.15676 -0.22196 -0.01287 -0.02794 0.03291 408.59427 2045.50113 -30.46420 0.00235 0.00000 0.00000 0.00000 - C 5.07148 0.11546 10.16061 0.02295 -0.05730 0.03006 875.19989 -207.71561 548.99259 -0.01618 0.00000 0.00000 0.00000 - C -0.55228 0.00268 10.06818 -0.05603 0.02375 -0.01068 1012.43259 5.75756 487.45548 -0.01879 0.00000 0.00000 0.00000 - C 5.79408 1.32787 10.28380 0.02806 -0.03859 -0.02952 703.71631 -455.83576 -246.32730 0.01304 0.00000 0.00000 0.00000 - C 7.22573 1.28375 10.08367 0.01084 -0.03542 0.01488 498.47237 631.72427 -304.31938 -0.02843 0.00000 0.00000 0.00000 - C 3.44829 2.42101 -0.11314 -0.03688 -0.00107 -0.01488 33.93639 983.84511 -754.56146 -0.00490 0.00000 0.00000 0.00000 - C 6.28360 2.35043 -0.10384 0.01375 0.01992 -0.03808 -1190.25494 24.50681 -112.21904 0.00701 0.00000 0.00000 0.00000 - C 4.13507 3.64687 -0.23218 0.02587 -0.02186 0.00767 -708.39716 -88.19284 65.45805 0.00519 0.00000 0.00000 0.00000 - C 5.56523 3.54771 -0.21751 -0.00542 0.05957 0.01416 412.00927 418.08803 450.09448 0.00154 0.00000 0.00000 0.00000 - C 5.09139 2.51371 10.29122 -0.03192 0.01570 0.00339 1146.18776 -35.20392 824.92609 0.02626 0.00000 0.00000 0.00000 - C -0.55711 2.49502 10.04691 -0.02660 -0.02278 0.00908 -33.96032 409.32552 -1735.64080 0.03722 0.00000 0.00000 0.00000 - C 5.79318 3.71374 10.18606 0.00586 0.04601 -0.00981 -1408.11340 219.87796 927.73816 -0.02295 0.00000 0.00000 0.00000 - C 7.23002 3.65274 10.07514 -0.01482 0.07664 0.00507 211.81826 218.31236 -637.37914 0.00273 0.00000 0.00000 0.00000 -32 -time= 182.000 (fs) Energy= -186.52270 (Hartree) Temperature= 718.040 (Given Temp.= 917.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.69683 -0.05315 -0.15292 -0.02094 0.01689 0.00652 -1175.06675 -1457.85834 -682.14476 -0.00097 0.00000 0.00000 0.00000 - C 1.99947 -0.04608 -0.15897 0.03399 0.02112 -0.00093 -879.62389 -270.14747 805.17389 -0.00608 0.00000 0.00000 0.00000 - C -0.09898 1.19181 -0.08001 -0.01998 -0.00319 -0.02242 138.17669 1161.46113 -463.17332 -0.00050 0.00000 0.00000 0.00000 - C 1.30730 1.17990 -0.07310 0.00862 0.02301 -0.01421 -1061.57635 -1180.76787 -2127.19921 0.00788 0.00000 0.00000 0.00000 - C 0.85103 0.07193 9.99918 -0.02821 0.00324 0.01310 667.65769 127.52666 -852.36631 0.02475 0.00000 0.00000 0.00000 - C 3.67089 0.05679 10.29774 -0.01680 -0.01768 -0.01611 205.78791 292.78715 1568.28552 0.00488 0.00000 0.00000 0.00000 - C 1.50823 1.29679 10.10922 0.03599 0.02147 0.02029 -188.38861 -604.49517 -202.50088 -0.01938 0.00000 0.00000 0.00000 - C 2.94100 1.26204 10.34420 -0.01436 0.00955 -0.02509 1349.91673 -408.28066 -405.94086 0.01274 0.00000 0.00000 0.00000 - C 7.71413 2.42919 -0.25365 -0.01524 -0.03218 0.03864 19.47604 -363.19216 621.17057 -0.01722 0.00000 0.00000 0.00000 - C 2.00126 2.44445 -0.17474 0.01100 -0.01313 0.01239 77.55199 -126.60155 -249.12935 -0.01671 0.00000 0.00000 0.00000 - C -0.12547 3.65530 -0.19617 0.00063 0.00177 -0.00471 -206.61484 291.80283 592.25696 0.01951 0.00000 0.00000 0.00000 - C 1.28198 3.68747 -0.21250 0.01687 -0.03844 0.00657 221.87138 -883.96701 629.39738 0.00898 0.00000 0.00000 0.00000 - C 0.82967 2.56463 10.13822 0.00623 -0.04724 -0.02242 422.68977 -148.92971 -122.10410 -0.00159 0.00000 0.00000 0.00000 - C 3.64807 2.47245 10.31574 -0.00133 0.04000 -0.00419 -152.64784 164.28199 -658.57213 -0.01129 0.00000 0.00000 0.00000 - C 1.50845 3.77463 10.08408 0.03942 -0.01283 0.00775 -793.36717 -60.46961 1318.55587 0.01930 0.00000 0.00000 0.00000 - C 2.91257 3.73462 10.18783 0.04712 -0.00529 0.01472 373.54078 137.25503 352.63321 -0.02174 0.00000 0.00000 0.00000 - C 3.47363 -0.02646 -0.22090 -0.06646 -0.04311 0.01212 311.23966 73.26755 143.03573 0.00391 0.00000 0.00000 0.00000 - C 6.24978 -0.08843 -0.15791 0.02079 0.00017 -0.01620 106.00765 310.89439 -132.94301 -0.01517 0.00000 0.00000 0.00000 - C 4.11896 1.15134 -0.09793 0.04817 0.06519 -0.02174 -1001.01984 -1192.32108 302.37980 0.00386 0.00000 0.00000 0.00000 - C 5.57025 1.17520 -0.22092 -0.02725 -0.05318 0.03180 338.84690 1843.89984 103.94495 0.00056 0.00000 0.00000 0.00000 - C 5.08078 0.11115 10.16708 0.01227 -0.05381 0.03093 930.12880 -430.46655 646.76231 -0.01445 0.00000 0.00000 0.00000 - C -0.54486 0.00370 10.07241 -0.06018 0.02534 -0.01376 741.96043 101.58370 423.09015 -0.01948 0.00000 0.00000 0.00000 - C 5.80195 1.32195 10.28025 0.02699 -0.03106 -0.02748 786.73219 -592.15746 -355.10498 0.01169 0.00000 0.00000 0.00000 - C 7.23094 1.28836 10.08136 0.01050 -0.04041 0.01368 520.72998 461.11795 -231.00485 -0.02619 0.00000 0.00000 0.00000 - C 3.44712 2.43038 -0.12097 -0.04036 -0.01873 -0.01166 -116.72003 936.91384 -782.10392 -0.00417 0.00000 0.00000 0.00000 - C 6.27277 2.35147 -0.10646 0.02936 0.03090 -0.03532 -1083.07169 104.04864 -261.44827 0.01171 0.00000 0.00000 0.00000 - C 4.12934 3.64514 -0.23124 0.03674 -0.01566 0.00718 -573.06210 -172.77204 93.59451 0.00552 0.00000 0.00000 0.00000 - C 5.56895 3.55412 -0.21263 -0.01593 0.05849 0.01245 372.23766 640.95193 487.84347 -0.00109 0.00000 0.00000 0.00000 - C 5.10106 2.51400 10.29924 -0.04276 0.00964 0.00117 967.42311 29.84629 802.85464 0.02390 0.00000 0.00000 0.00000 - C -0.55851 2.49801 10.03067 -0.02185 -0.02055 0.01200 -140.09288 299.44999 -1623.78435 0.03733 0.00000 0.00000 0.00000 - C 5.77995 3.71770 10.19454 0.02549 0.04419 -0.01206 -1323.40454 396.46380 847.83126 -0.01894 0.00000 0.00000 0.00000 - C 7.23145 3.65792 10.06925 -0.01859 0.07542 0.00713 142.68117 518.87394 -589.28989 -0.00155 0.00000 0.00000 0.00000 -32 -time= 183.000 (fs) Energy= -186.51951 (Hartree) Temperature= 641.346 (Given Temp.= 916.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.68472 -0.06644 -0.15920 -0.00786 0.03656 0.00866 -1211.16308 -1329.05363 -627.49049 -0.00134 0.00000 0.00000 0.00000 - C 1.99241 -0.04781 -0.15129 0.03823 0.01468 -0.00516 -705.52863 -173.42701 768.01720 -0.00777 0.00000 0.00000 0.00000 - C -0.09846 1.20282 -0.08536 -0.03020 -0.02333 -0.02279 51.56146 1100.44993 -534.75735 -0.00122 0.00000 0.00000 0.00000 - C 1.29747 1.16951 -0.09407 0.01798 0.03423 -0.00836 -982.68690 -1038.65640 -2096.60964 0.00955 0.00000 0.00000 0.00000 - C 0.85629 0.07329 9.99154 -0.03345 -0.00150 0.01622 525.78270 135.37472 -764.03777 0.02759 0.00000 0.00000 0.00000 - C 3.67219 0.05888 10.31212 -0.00842 -0.02288 -0.01964 129.23348 209.06714 1438.07257 0.00485 0.00000 0.00000 0.00000 - C 1.50788 1.29186 10.10810 0.04541 0.02647 0.01987 -34.87120 -492.51167 -111.96294 -0.02038 0.00000 0.00000 0.00000 - C 2.95336 1.25851 10.33929 -0.02745 0.01548 -0.02371 1235.83476 -352.68211 -490.71688 0.01357 0.00000 0.00000 0.00000 - C 7.71370 2.42440 -0.24613 -0.01811 -0.02187 0.03565 -43.01438 -478.40371 751.88149 -0.01676 0.00000 0.00000 0.00000 - C 2.00245 2.44271 -0.17663 0.00727 -0.01776 0.01038 118.89692 -174.51036 -188.67902 -0.01716 0.00000 0.00000 0.00000 - C -0.12742 3.65817 -0.19069 0.00165 -0.00988 -0.00602 -195.50386 286.90062 548.64683 0.01869 0.00000 0.00000 0.00000 - C 1.28479 3.67744 -0.20620 0.01094 -0.02953 0.00651 280.97643 -1002.97169 629.88435 0.00950 0.00000 0.00000 0.00000 - C 0.83398 2.56129 10.13615 -0.00144 -0.04668 -0.02277 430.41489 -334.02751 -207.84410 -0.00205 0.00000 0.00000 0.00000 - C 3.64656 2.47565 10.30926 0.00778 0.03642 -0.00122 -151.70218 319.45605 -648.25790 -0.01067 0.00000 0.00000 0.00000 - C 1.50244 3.77353 10.09704 0.05164 -0.01252 0.00426 -600.86065 -109.88286 1295.26456 0.01856 0.00000 0.00000 0.00000 - C 2.91806 3.73572 10.19181 0.03752 -0.00444 0.01577 548.85729 110.14430 397.59223 -0.02343 0.00000 0.00000 0.00000 - C 3.47392 -0.02751 -0.21903 -0.07453 -0.04823 0.01232 29.28004 -104.29732 186.16056 0.00607 0.00000 0.00000 0.00000 - C 6.25164 -0.08544 -0.15984 0.01448 0.00345 -0.01513 185.81069 298.71330 -193.03426 -0.01393 0.00000 0.00000 0.00000 - C 4.11131 1.14255 -0.09591 0.05781 0.08337 -0.02247 -764.50700 -878.97587 201.80643 0.00085 0.00000 0.00000 0.00000 - C 5.57239 1.19072 -0.21864 -0.03879 -0.07390 0.03002 214.49166 1552.19753 228.35813 -0.00065 0.00000 0.00000 0.00000 - C 5.09019 0.10485 10.17453 0.00129 -0.04711 0.03129 941.25532 -630.50652 745.17357 -0.01186 0.00000 0.00000 0.00000 - C -0.54019 0.00570 10.07590 -0.06094 0.02614 -0.01652 467.55985 199.98214 349.81034 -0.01891 0.00000 0.00000 0.00000 - C 5.81058 1.31501 10.27573 0.02344 -0.02236 -0.02492 863.42749 -693.36732 -451.66922 0.00945 0.00000 0.00000 0.00000 - C 7.23636 1.29114 10.07970 0.00915 -0.04298 0.01227 541.68588 278.41560 -166.08050 -0.02234 0.00000 0.00000 0.00000 - C 3.44437 2.43860 -0.12893 -0.04078 -0.03429 -0.00852 -275.30373 822.28012 -796.93580 -0.00316 0.00000 0.00000 0.00000 - C 6.26358 2.35372 -0.11039 0.04185 0.04079 -0.03200 -919.31069 224.86764 -393.64925 0.01532 0.00000 0.00000 0.00000 - C 4.12533 3.64285 -0.23005 0.04394 -0.00860 0.00689 -400.56729 -229.01693 118.78489 0.00565 0.00000 0.00000 0.00000 - C 5.57187 3.56263 -0.20745 -0.02397 0.05434 0.01056 292.32728 851.20984 518.02037 -0.00364 0.00000 0.00000 0.00000 - C 5.10860 2.51468 10.30699 -0.04938 0.00314 -0.00144 754.20181 67.65526 774.32536 0.01991 0.00000 0.00000 0.00000 - C -0.56074 2.50005 10.01559 -0.01696 -0.01618 0.01473 -222.73933 203.84912 -1507.91706 0.03524 0.00000 0.00000 0.00000 - C 5.76829 3.72329 10.20217 0.04210 0.03894 -0.01370 -1165.35733 558.97365 763.85254 -0.01373 0.00000 0.00000 0.00000 - C 7.23206 3.66595 10.06389 -0.02028 0.07005 0.00881 61.51833 802.75394 -536.00925 -0.00581 0.00000 0.00000 0.00000 -32 -time= 184.000 (fs) Energy= -186.51764 (Hartree) Temperature= 574.645 (Given Temp.= 915.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.67276 -0.07774 -0.16488 0.00538 0.05150 0.01010 -1195.88952 -1129.15265 -567.94855 -0.00146 0.00000 0.00000 0.00000 - C 1.98718 -0.04888 -0.14412 0.03977 0.00737 -0.00892 -523.08813 -107.17221 717.25570 -0.00872 0.00000 0.00000 0.00000 - C -0.09919 1.21245 -0.09142 -0.03673 -0.04065 -0.02249 -72.86471 963.07684 -606.34079 -0.00147 0.00000 0.00000 0.00000 - C 1.28875 1.16092 -0.11456 0.02555 0.04259 -0.00307 -871.54873 -859.48253 -2048.95272 0.00993 0.00000 0.00000 0.00000 - C 0.85999 0.07453 9.98486 -0.03626 -0.00643 0.01929 369.73740 124.04607 -668.55660 0.02841 0.00000 0.00000 0.00000 - C 3.67309 0.05996 10.32515 -0.00032 -0.02643 -0.02242 90.09601 108.19078 1302.54403 0.00407 0.00000 0.00000 0.00000 - C 1.50939 1.28820 10.10783 0.05131 0.02860 0.01876 150.61021 -366.03125 -27.02602 -0.01990 0.00000 0.00000 0.00000 - C 2.96412 1.25575 10.33361 -0.03737 0.02084 -0.02211 1076.48266 -276.21562 -567.73646 0.01376 0.00000 0.00000 0.00000 - C 7.71256 2.41892 -0.23746 -0.02050 -0.01007 0.03201 -114.76235 -548.46233 867.18534 -0.01508 0.00000 0.00000 0.00000 - C 2.00389 2.44031 -0.17802 0.00300 -0.02166 0.00813 143.75004 -239.71021 -139.22972 -0.01635 0.00000 0.00000 0.00000 - C -0.12923 3.66052 -0.18566 0.00283 -0.02048 -0.00686 -181.21866 235.67969 502.90382 0.01658 0.00000 0.00000 0.00000 - C 1.28793 3.66660 -0.19989 0.00482 -0.01894 0.00646 314.41620 -1083.69860 631.80998 0.00959 0.00000 0.00000 0.00000 - C 0.83806 2.55619 10.13323 -0.00816 -0.04302 -0.02279 407.86083 -510.28387 -292.03485 -0.00214 0.00000 0.00000 0.00000 - C 3.64541 2.48019 10.30298 0.01603 0.03076 0.00174 -114.24167 454.66862 -627.95438 -0.00950 0.00000 0.00000 0.00000 - C 1.49876 3.77196 10.10966 0.05953 -0.01180 0.00080 -368.14317 -156.36997 1262.19196 0.01680 0.00000 0.00000 0.00000 - C 2.92485 3.73660 10.19627 0.02737 -0.00296 0.01654 679.61865 87.85185 446.07887 -0.02343 0.00000 0.00000 0.00000 - C 3.47118 -0.03046 -0.21675 -0.07618 -0.04760 0.01282 -274.00445 -295.78482 228.88346 0.00701 0.00000 0.00000 0.00000 - C 6.25401 -0.08243 -0.16231 0.00681 0.00666 -0.01366 237.30165 301.06279 -246.82856 -0.01173 0.00000 0.00000 0.00000 - C 4.10631 1.13748 -0.09488 0.06145 0.09243 -0.02319 -500.40810 -506.79000 102.88119 -0.00238 0.00000 0.00000 0.00000 - C 5.57288 1.20264 -0.21522 -0.04626 -0.08776 0.02786 48.91277 1192.20543 341.21621 -0.00145 0.00000 0.00000 0.00000 - C 5.09929 0.09688 10.18296 -0.00930 -0.03714 0.03112 909.90346 -796.96019 843.05997 -0.00842 0.00000 0.00000 0.00000 - C -0.53816 0.00868 10.07860 -0.05855 0.02612 -0.01888 202.31718 298.19213 269.26984 -0.01701 0.00000 0.00000 0.00000 - C 5.81983 1.30744 10.27038 0.01758 -0.01326 -0.02190 924.88122 -757.06325 -535.12491 0.00636 0.00000 0.00000 0.00000 - C 7.24193 1.29207 10.07860 0.00693 -0.04296 0.01064 557.70370 93.32476 -109.87262 -0.01715 0.00000 0.00000 0.00000 - C 3.44007 2.44511 -0.13694 -0.03772 -0.04670 -0.00559 -429.92635 651.26394 -800.47762 -0.00183 0.00000 0.00000 0.00000 - C 6.25644 2.35754 -0.11547 0.04999 0.04764 -0.02843 -713.86073 381.47514 -508.05641 0.01731 0.00000 0.00000 0.00000 - C 4.12327 3.64030 -0.22863 0.04694 -0.00161 0.00679 -206.85599 -254.98697 142.10714 0.00572 0.00000 0.00000 0.00000 - C 5.57371 3.57301 -0.20204 -0.02926 0.04732 0.00849 183.77687 1038.41334 540.68357 -0.00567 0.00000 0.00000 0.00000 - C 5.11385 2.51546 10.31437 -0.05172 -0.00281 -0.00437 524.69187 77.75032 738.40717 0.01453 0.00000 0.00000 0.00000 - C -0.56357 2.50135 10.00169 -0.01232 -0.01035 0.01730 -282.84047 130.33067 -1389.52227 0.03120 0.00000 0.00000 0.00000 - C 5.75880 3.73024 10.20896 0.05548 0.02991 -0.01468 -949.32606 695.11324 678.61105 -0.00764 0.00000 0.00000 0.00000 - C 7.23183 3.67651 10.05910 -0.02021 0.06094 0.01011 -23.08163 1055.51885 -479.42683 -0.00993 0.00000 0.00000 0.00000 -32 -time= 185.000 (fs) Energy= -186.51879 (Hartree) Temperature= 531.289 (Given Temp.= 914.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.66145 -0.08653 -0.16994 0.01869 0.06158 0.01089 -1131.25555 -879.66112 -506.58304 -0.00154 0.00000 0.00000 0.00000 - C 1.98375 -0.04962 -0.13757 0.03880 0.00003 -0.01216 -342.87871 -73.42233 655.44582 -0.00878 0.00000 0.00000 0.00000 - C -0.10138 1.22008 -0.09818 -0.03945 -0.05506 -0.02169 -219.39672 763.55269 -675.92168 -0.00150 0.00000 0.00000 0.00000 - C 1.28139 1.15436 -0.13444 0.03088 0.04779 0.00184 -736.60405 -655.79645 -1988.05491 0.00901 0.00000 0.00000 0.00000 - C 0.86208 0.07546 9.97920 -0.03640 -0.01099 0.02237 209.28048 93.47420 -566.26153 0.02721 0.00000 0.00000 0.00000 - C 3.67394 0.05993 10.33680 0.00669 -0.02782 -0.02447 85.59931 -3.00753 1164.95503 0.00257 0.00000 0.00000 0.00000 - C 1.51293 1.28583 10.10833 0.05347 0.02767 0.01693 353.57939 -236.82032 50.15252 -0.01817 0.00000 0.00000 0.00000 - C 2.97299 1.25393 10.32724 -0.04365 0.02506 -0.02022 886.26157 -181.70177 -637.16372 0.01326 0.00000 0.00000 0.00000 - C 7.71062 2.41322 -0.22780 -0.02242 0.00222 0.02782 -193.89092 -569.72583 966.19493 -0.01208 0.00000 0.00000 0.00000 - C 2.00540 2.43712 -0.17903 -0.00170 -0.02477 0.00576 150.81334 -319.10737 -101.19193 -0.01436 0.00000 0.00000 0.00000 - C -0.13087 3.66196 -0.18109 0.00387 -0.02894 -0.00721 -163.22637 144.09376 457.11037 0.01344 0.00000 0.00000 0.00000 - C 1.29116 3.65538 -0.19353 -0.00126 -0.00751 0.00632 322.73483 -1121.82957 635.51122 0.00933 0.00000 0.00000 0.00000 - C 0.84166 2.54952 10.12948 -0.01339 -0.03646 -0.02245 360.14435 -666.73343 -374.09283 -0.00189 0.00000 0.00000 0.00000 - C 3.64496 2.48583 10.29699 0.02304 0.02336 0.00457 -45.03714 563.31634 -598.38278 -0.00780 0.00000 0.00000 0.00000 - C 1.49763 3.76998 10.12186 0.06292 -0.01088 -0.00275 -113.22573 -198.69345 1220.33180 0.01420 0.00000 0.00000 0.00000 - C 2.93252 3.73732 10.20124 0.01730 -0.00100 0.01703 766.44940 72.70215 497.32660 -0.02179 0.00000 0.00000 0.00000 - C 3.46545 -0.03525 -0.21402 -0.07143 -0.04097 0.01359 -573.52291 -478.51067 272.80496 0.00671 0.00000 0.00000 0.00000 - C 6.25658 -0.07926 -0.16525 -0.00185 0.00977 -0.01178 256.46300 317.34114 -293.39573 -0.00842 0.00000 0.00000 0.00000 - C 4.10398 1.13635 -0.09483 0.05901 0.09189 -0.02397 -232.96222 -113.36123 5.08109 -0.00572 0.00000 0.00000 0.00000 - C 5.57147 1.21057 -0.21080 -0.04880 -0.09312 0.02547 -140.68502 793.18514 442.20670 -0.00209 0.00000 0.00000 0.00000 - C 5.10768 0.08768 10.19235 -0.01901 -0.02418 0.03038 839.59762 -919.27034 939.30541 -0.00420 0.00000 0.00000 0.00000 - C -0.53859 0.01262 10.08043 -0.05320 0.02520 -0.02079 -42.65201 393.58576 183.04063 -0.01376 0.00000 0.00000 0.00000 - C 5.82946 1.29961 10.26433 0.00979 -0.00451 -0.01845 963.19873 -783.83913 -604.86424 0.00257 0.00000 0.00000 0.00000 - C 7.24759 1.29123 10.07798 0.00397 -0.04018 0.00886 565.91218 -84.44456 -62.68433 -0.01097 0.00000 0.00000 0.00000 - C 3.43439 2.44949 -0.14488 -0.03103 -0.05512 -0.00297 -567.68912 438.34826 -794.49767 -0.00028 0.00000 0.00000 0.00000 - C 6.25159 2.36315 -0.12153 0.05287 0.04982 -0.02477 -485.34334 561.25527 -605.28563 0.01736 0.00000 0.00000 0.00000 - C 4.12318 3.63778 -0.22699 0.04549 0.00450 0.00692 -8.86051 -252.42153 164.66082 0.00576 0.00000 0.00000 0.00000 - C 5.57430 3.58495 -0.19648 -0.03173 0.03792 0.00633 58.41835 1193.40320 555.87064 -0.00684 0.00000 0.00000 0.00000 - C 5.11681 2.51609 10.32131 -0.05006 -0.00747 -0.00763 295.92131 63.54540 694.29977 0.00811 0.00000 0.00000 0.00000 - C -0.56680 2.50219 9.98900 -0.00806 -0.00385 0.01971 -322.72077 83.64440 -1269.51623 0.02553 0.00000 0.00000 0.00000 - C 5.75190 3.73816 10.21491 0.06558 0.01724 -0.01503 -690.09270 791.70644 594.76584 -0.00110 0.00000 0.00000 0.00000 - C 7.23079 3.68916 10.05489 -0.01887 0.04885 0.01098 -104.33008 1265.19247 -421.16791 -0.01376 0.00000 0.00000 0.00000 -32 -time= 186.000 (fs) Energy= -186.52322 (Hartree) Temperature= 515.797 (Given Temp.= 913.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.65126 -0.09254 -0.17440 0.03169 0.06704 0.01114 -1018.72994 -600.81120 -445.86075 -0.00176 0.00000 0.00000 0.00000 - C 1.98201 -0.05033 -0.13172 0.03553 -0.00662 -0.01495 -173.99288 -70.95317 584.89477 -0.00796 0.00000 0.00000 0.00000 - C -0.10511 1.22523 -0.10560 -0.03867 -0.06629 -0.02063 -372.81955 514.95636 -742.28768 -0.00152 0.00000 0.00000 0.00000 - C 1.27552 1.14996 -0.15360 0.03367 0.04974 0.00649 -587.24055 -440.23271 -1916.35011 0.00688 0.00000 0.00000 0.00000 - C 0.86262 0.07592 9.97463 -0.03386 -0.01470 0.02549 54.47166 45.74073 -456.90704 0.02411 0.00000 0.00000 0.00000 - C 3.67504 0.05877 10.34708 0.01191 -0.02668 -0.02584 110.03453 -116.07691 1027.92329 0.00046 0.00000 0.00000 0.00000 - C 1.51852 1.28467 10.10950 0.05190 0.02384 0.01444 559.69038 -116.63484 117.46164 -0.01540 0.00000 0.00000 0.00000 - C 2.97979 1.25320 10.32026 -0.04618 0.02760 -0.01803 680.08889 -73.90610 -698.80685 0.01207 0.00000 0.00000 0.00000 - C 7.70783 2.40780 -0.21731 -0.02378 0.01389 0.02328 -278.82203 -542.30892 1048.28131 -0.00787 0.00000 0.00000 0.00000 - C 2.00679 2.43302 -0.17978 -0.00679 -0.02681 0.00338 139.03831 -409.57258 -74.42124 -0.01136 0.00000 0.00000 0.00000 - C -0.13229 3.66218 -0.17696 0.00448 -0.03455 -0.00715 -142.23409 21.71249 413.10552 0.00962 0.00000 0.00000 0.00000 - C 1.29423 3.64422 -0.18712 -0.00699 0.00384 0.00604 307.21434 -1116.18396 640.77998 0.00872 0.00000 0.00000 0.00000 - C 0.84460 2.54159 10.12495 -0.01679 -0.02737 -0.02167 294.05501 -793.53777 -453.28178 -0.00135 0.00000 0.00000 0.00000 - C 3.64546 2.49223 10.29139 0.02851 0.01465 0.00719 50.12726 640.16169 -560.41208 -0.00567 0.00000 0.00000 0.00000 - C 1.49910 3.76761 10.13356 0.06192 -0.00989 -0.00641 146.37562 -236.56278 1169.86216 0.01097 0.00000 0.00000 0.00000 - C 2.94064 3.73799 10.20675 0.00790 0.00125 0.01724 812.09090 66.30038 550.62121 -0.01870 0.00000 0.00000 0.00000 - C 3.45699 -0.04155 -0.21082 -0.06098 -0.02956 0.01448 -845.60758 -629.73395 319.34377 0.00540 0.00000 0.00000 0.00000 - C 6.25899 -0.07579 -0.16856 -0.01077 0.01272 -0.00957 240.65763 346.82666 -331.76037 -0.00411 0.00000 0.00000 0.00000 - C 4.10413 1.13899 -0.09575 0.05115 0.08298 -0.02466 14.57522 264.06363 -92.53199 -0.00888 0.00000 0.00000 0.00000 - C 5.56813 1.21446 -0.20549 -0.04615 -0.08957 0.02286 -334.66561 388.77950 531.61145 -0.00277 0.00000 0.00000 0.00000 - C 5.11504 0.07781 10.20268 -0.02740 -0.00896 0.02906 735.17199 -987.99730 1032.65132 0.00061 0.00000 0.00000 0.00000 - C -0.54117 0.01745 10.08135 -0.04529 0.02322 -0.02223 -257.70465 483.39201 92.63826 -0.00929 0.00000 0.00000 0.00000 - C 5.83918 1.29184 10.25773 0.00055 0.00333 -0.01461 971.93948 -776.90702 -660.33854 -0.00167 0.00000 0.00000 0.00000 - C 7.25323 1.28878 10.07773 0.00034 -0.03460 0.00689 563.80050 -245.19555 -24.54443 -0.00420 0.00000 0.00000 0.00000 - C 3.42764 2.45149 -0.15269 -0.02098 -0.05922 -0.00065 -675.60900 199.97532 -780.86587 0.00135 0.00000 0.00000 0.00000 - C 6.24904 2.37061 -0.12839 0.05036 0.04668 -0.02102 -254.64115 745.81900 -686.44411 0.01544 0.00000 0.00000 0.00000 - C 4.12494 3.63552 -0.22511 0.03956 0.00915 0.00721 176.47003 -225.98670 187.58851 0.00569 0.00000 0.00000 0.00000 - C 5.57357 3.59804 -0.19084 -0.03151 0.02667 0.00404 -72.54162 1309.13710 563.75374 -0.00689 0.00000 0.00000 0.00000 - C 5.11763 2.51641 10.32772 -0.04494 -0.01051 -0.01102 82.72450 31.08355 640.95724 0.00110 0.00000 0.00000 0.00000 - C -0.57025 2.50284 9.97752 -0.00421 0.00254 0.02196 -345.11984 65.28612 -1148.31270 0.01863 0.00000 0.00000 0.00000 - C 5.74789 3.74652 10.22005 0.07244 0.00174 -0.01477 -401.07385 836.28950 514.50771 0.00543 0.00000 0.00000 0.00000 - C 7.22901 3.70339 10.05126 -0.01669 0.03455 0.01143 -177.72389 1423.07743 -362.85631 -0.01711 0.00000 0.00000 0.00000 -32 -time= 187.000 (fs) Energy= -186.52993 (Hartree) Temperature= 523.589 (Given Temp.= 912.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.64266 -0.09564 -0.17828 0.04368 0.06827 0.01092 -860.44026 -310.43888 -387.65028 -0.00222 0.00000 0.00000 0.00000 - C 1.98177 -0.05129 -0.12665 0.03006 -0.01196 -0.01732 -24.21277 -95.89877 507.32375 -0.00639 0.00000 0.00000 0.00000 - C -0.11031 1.22753 -0.11365 -0.03507 -0.07396 -0.01947 -519.75795 230.06089 -805.08248 -0.00171 0.00000 0.00000 0.00000 - C 1.27118 1.14771 -0.17195 0.03399 0.04847 0.01105 -433.20949 -224.94694 -1835.01711 0.00375 0.00000 0.00000 0.00000 - C 0.86177 0.07576 9.97123 -0.02878 -0.01728 0.02859 -85.05759 -15.47700 -339.89370 0.01937 0.00000 0.00000 0.00000 - C 3.67660 0.05656 10.35601 0.01512 -0.02300 -0.02661 155.44883 -221.51870 893.31197 -0.00209 0.00000 0.00000 0.00000 - C 1.52607 1.28450 10.11123 0.04670 0.01770 0.01138 755.19519 -16.16956 173.02418 -0.01185 0.00000 0.00000 0.00000 - C 2.98451 1.25360 10.31273 -0.04494 0.02821 -0.01546 472.43113 40.69181 -752.24536 0.01026 0.00000 0.00000 0.00000 - C 7.70415 2.40310 -0.20618 -0.02410 0.02380 0.01851 -367.75848 -470.21524 1113.26315 -0.00276 0.00000 0.00000 0.00000 - C 2.00786 2.42795 -0.18036 -0.01195 -0.02765 0.00110 107.41770 -507.14508 -58.46102 -0.00758 0.00000 0.00000 0.00000 - C -0.13349 3.66098 -0.17323 0.00455 -0.03694 -0.00666 -119.91674 -119.73941 372.24921 0.00552 0.00000 0.00000 0.00000 - C 1.29693 3.63354 -0.18065 -0.01215 0.01422 0.00561 269.96385 -1068.64557 647.13124 0.00777 0.00000 0.00000 0.00000 - C 0.84677 2.53276 10.11967 -0.01831 -0.01650 -0.02044 217.21278 -882.40591 -528.55548 -0.00060 0.00000 0.00000 0.00000 - C 3.64711 2.49904 10.28624 0.03217 0.00522 0.00951 164.89319 681.54474 -515.00462 -0.00323 0.00000 0.00000 0.00000 - C 1.50304 3.76491 10.14466 0.05697 -0.00886 -0.01018 394.54573 -270.10010 1110.37393 0.00737 0.00000 0.00000 0.00000 - C 2.94885 3.73868 10.21280 -0.00047 0.00352 0.01712 821.06985 69.47976 605.20245 -0.01444 0.00000 0.00000 0.00000 - C 3.44629 -0.04887 -0.20713 -0.04606 -0.01552 0.01522 -1069.95834 -732.19635 369.30923 0.00353 0.00000 0.00000 0.00000 - C 6.26088 -0.07190 -0.17217 -0.01909 0.01530 -0.00712 189.90577 388.74464 -361.21489 0.00086 0.00000 0.00000 0.00000 - C 4.10635 1.14494 -0.09766 0.03909 0.06790 -0.02501 222.63906 594.68986 -190.29838 -0.01144 0.00000 0.00000 0.00000 - C 5.56300 1.21459 -0.19939 -0.03875 -0.07815 0.01989 -513.15847 12.59719 609.63968 -0.00361 0.00000 0.00000 0.00000 - C 5.12106 0.06784 10.21389 -0.03401 0.00724 0.02720 602.49828 -996.27733 1121.62232 0.00567 0.00000 0.00000 0.00000 - C -0.54552 0.02309 10.08135 -0.03521 0.02014 -0.02316 -434.91426 564.18709 -0.53989 -0.00383 0.00000 0.00000 0.00000 - C 5.84865 1.28443 10.25072 -0.00961 0.00990 -0.01048 946.39454 -741.13168 -700.93587 -0.00605 0.00000 0.00000 0.00000 - C 7.25872 1.28499 10.07778 -0.00391 -0.02627 0.00479 549.05470 -379.19606 4.33270 0.00276 0.00000 0.00000 0.00000 - C 3.42022 2.45102 -0.16030 -0.00821 -0.05892 0.00135 -741.76813 -47.08821 -761.10545 0.00287 0.00000 0.00000 0.00000 - C 6.24862 2.37975 -0.13591 0.04304 0.03875 -0.01706 -42.11425 914.71104 -752.38909 0.01184 0.00000 0.00000 0.00000 - C 4.12827 3.63370 -0.22299 0.02959 0.01206 0.00761 332.66095 -182.26555 211.68829 0.00536 0.00000 0.00000 0.00000 - C 5.57158 3.61184 -0.18520 -0.02879 0.01438 0.00169 -198.88254 1380.39209 564.19341 -0.00578 0.00000 0.00000 0.00000 - C 5.11661 2.51628 10.33350 -0.03688 -0.01192 -0.01451 -102.76995 -12.63201 577.78865 -0.00596 0.00000 0.00000 0.00000 - C -0.57377 2.50358 9.96726 -0.00071 0.00817 0.02406 -352.40448 73.76237 -1025.90698 0.01093 0.00000 0.00000 0.00000 - C 5.74694 3.75472 10.22445 0.07600 -0.01516 -0.01404 -94.37398 819.43752 439.67594 0.01148 0.00000 0.00000 0.00000 - C 7.22660 3.71862 10.04820 -0.01402 0.01894 0.01152 -240.63387 1523.18935 -305.82951 -0.01979 0.00000 0.00000 0.00000 -32 -time= 188.000 (fs) Energy= -186.53721 (Hartree) Temperature= 544.118 (Given Temp.= 911.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.63605 -0.09588 -0.18161 0.05356 0.06580 0.01036 -660.60315 -23.96845 -333.32530 -0.00294 0.00000 0.00000 0.00000 - C 1.98276 -0.05271 -0.12241 0.02255 -0.01557 -0.01929 99.14686 -142.33500 423.97884 -0.00430 0.00000 0.00000 0.00000 - C -0.11681 1.22676 -0.12230 -0.02941 -0.07744 -0.01824 -649.94158 -77.65545 -864.42049 -0.00221 0.00000 0.00000 0.00000 - C 1.26835 1.14749 -0.18939 0.03202 0.04414 0.01540 -283.62041 -21.44815 -1744.03723 -0.00005 0.00000 0.00000 0.00000 - C 0.85977 0.07491 9.96908 -0.02163 -0.01868 0.03156 -200.44194 -85.64363 -214.61387 0.01335 0.00000 0.00000 0.00000 - C 3.67873 0.05346 10.36364 0.01623 -0.01697 -0.02694 213.28822 -309.89128 762.42695 -0.00482 0.00000 0.00000 0.00000 - C 1.53534 1.28507 10.11339 0.03815 0.00999 0.00786 926.99430 56.50229 215.21667 -0.00777 0.00000 0.00000 0.00000 - C 2.98728 1.25515 10.30477 -0.04020 0.02688 -0.01253 277.13449 154.85595 -796.52927 0.00797 0.00000 0.00000 0.00000 - C 7.69958 2.39948 -0.19457 -0.02306 0.03094 0.01362 -456.98154 -361.29711 1161.08336 0.00277 0.00000 0.00000 0.00000 - C 2.00842 2.42188 -0.18088 -0.01683 -0.02694 -0.00097 55.95563 -607.39104 -52.47537 -0.00330 0.00000 0.00000 0.00000 - C -0.13447 3.65831 -0.16988 0.00415 -0.03614 -0.00586 -98.32040 -267.59009 335.81450 0.00150 0.00000 0.00000 0.00000 - C 1.29907 3.62370 -0.17411 -0.01642 0.02284 0.00497 213.61750 -983.93053 653.91583 0.00649 0.00000 0.00000 0.00000 - C 0.84814 2.52348 10.11368 -0.01809 -0.00469 -0.01874 137.03068 -927.74147 -598.76863 0.00024 0.00000 0.00000 0.00000 - C 3.65003 2.50590 10.28161 0.03383 -0.00423 0.01144 292.14384 685.82898 -463.27040 -0.00066 0.00000 0.00000 0.00000 - C 1.50921 3.76192 10.15508 0.04875 -0.00784 -0.01403 617.31918 -299.54791 1041.13123 0.00364 0.00000 0.00000 0.00000 - C 2.95684 3.73950 10.21940 -0.00739 0.00547 0.01672 798.65794 82.11524 660.05041 -0.00938 0.00000 0.00000 0.00000 - C 3.43398 -0.05664 -0.20291 -0.02813 -0.00117 0.01554 -1231.30825 -777.27622 422.29089 0.00154 0.00000 0.00000 0.00000 - C 6.26196 -0.06749 -0.17599 -0.02577 0.01725 -0.00449 107.24627 441.50243 -381.22179 0.00595 0.00000 0.00000 0.00000 - C 4.11012 1.15351 -0.10053 0.02428 0.04915 -0.02481 376.70528 857.06677 -287.61225 -0.01299 0.00000 0.00000 0.00000 - C 5.55641 1.21152 -0.19263 -0.02766 -0.06082 0.01641 -658.55995 -306.80803 675.67175 -0.00457 0.00000 0.00000 0.00000 - C 5.12555 0.05842 10.22594 -0.03831 0.02279 0.02483 448.60330 -941.83521 1204.70624 0.01056 0.00000 0.00000 0.00000 - C -0.55120 0.02941 10.08040 -0.02347 0.01585 -0.02355 -567.81632 632.30864 -95.02469 0.00226 0.00000 0.00000 0.00000 - C 5.85748 1.27760 10.24346 -0.02003 0.01503 -0.00618 883.54396 -682.23464 -726.17934 -0.01021 0.00000 0.00000 0.00000 - C 7.26391 1.28022 10.07801 -0.00871 -0.01539 0.00261 519.37446 -477.00420 23.81388 0.00949 0.00000 0.00000 0.00000 - C 3.41265 2.44816 -0.16767 0.00605 -0.05471 0.00306 -756.73754 -286.47925 -736.51762 0.00409 0.00000 0.00000 0.00000 - C 6.24997 2.39025 -0.14395 0.03208 0.02749 -0.01276 134.67746 1050.04889 -803.19377 0.00708 0.00000 0.00000 0.00000 - C 4.13272 3.63241 -0.22062 0.01640 0.01338 0.00804 445.18969 -128.50596 237.53042 0.00464 0.00000 0.00000 0.00000 - C 5.56847 3.62589 -0.17963 -0.02395 0.00188 -0.00066 -311.44334 1404.59706 557.05965 -0.00371 0.00000 0.00000 0.00000 - C 5.11410 2.51567 10.33854 -0.02654 -0.01201 -0.01786 -250.78408 -60.99285 504.18748 -0.01260 0.00000 0.00000 0.00000 - C -0.57724 2.50463 9.95824 0.00246 0.01247 0.02589 -346.50436 105.24251 -902.00208 0.00289 0.00000 0.00000 0.00000 - C 5.74913 3.76209 10.22816 0.07605 -0.03146 -0.01294 218.29374 737.04414 371.41810 0.01662 0.00000 0.00000 0.00000 - C 7.22368 3.73425 10.04569 -0.01100 0.00284 0.01124 -291.85994 1562.46358 -251.10409 -0.02157 0.00000 0.00000 0.00000 -32 -time= 189.000 (fs) Energy= -186.54338 (Hartree) Temperature= 565.461 (Given Temp.= 910.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.63178 -0.09343 -0.18445 0.06018 0.06010 0.00954 -427.31325 245.64316 -283.72320 -0.00383 0.00000 0.00000 0.00000 - C 1.98466 -0.05474 -0.11905 0.01331 -0.01729 -0.02086 189.25914 -202.97519 335.98420 -0.00195 0.00000 0.00000 0.00000 - C -0.12437 1.22283 -0.13150 -0.02253 -0.07611 -0.01688 -756.23737 -392.72653 -920.38445 -0.00299 0.00000 0.00000 0.00000 - C 1.26688 1.14909 -0.20583 0.02803 0.03697 0.01945 -146.56000 159.54777 -1643.47249 -0.00412 0.00000 0.00000 0.00000 - C 0.85692 0.07331 9.96827 -0.01299 -0.01899 0.03421 -284.60325 -160.21652 -80.89006 0.00653 0.00000 0.00000 0.00000 - C 3.68148 0.04973 10.36999 0.01541 -0.00917 -0.02685 275.09779 -372.63271 635.87921 -0.00742 0.00000 0.00000 0.00000 - C 1.54598 1.28603 10.11581 0.02665 0.00177 0.00405 1063.08755 96.13966 242.75120 -0.00342 0.00000 0.00000 0.00000 - C 2.98835 1.25777 10.29646 -0.03231 0.02379 -0.00923 106.76772 261.45387 -830.58477 0.00541 0.00000 0.00000 0.00000 - C 7.69417 2.39721 -0.18265 -0.02033 0.03449 0.00864 -541.45174 -227.00272 1191.83440 0.00821 0.00000 0.00000 0.00000 - C 2.00828 2.41483 -0.18144 -0.02095 -0.02447 -0.00280 -14.08240 -704.52842 -55.28223 0.00113 0.00000 0.00000 0.00000 - C -0.13526 3.65421 -0.16683 0.00343 -0.03243 -0.00485 -79.22951 -409.66393 304.66859 -0.00210 0.00000 0.00000 0.00000 - C 1.30049 3.61500 -0.16751 -0.01964 0.02920 0.00410 141.85886 -869.33552 660.19584 0.00489 0.00000 0.00000 0.00000 - C 0.84874 2.51421 10.10705 -0.01627 0.00709 -0.01660 60.09480 -926.98261 -662.50385 0.00105 0.00000 0.00000 0.00000 - C 3.65428 2.51244 10.27754 0.03325 -0.01300 0.01297 424.21776 653.75217 -406.47238 0.00187 0.00000 0.00000 0.00000 - C 1.51725 3.75866 10.16469 0.03798 -0.00673 -0.01781 803.42824 -325.16437 961.39053 0.00007 0.00000 0.00000 0.00000 - C 2.96435 3.74053 10.22654 -0.01264 0.00676 0.01608 751.25731 102.69517 714.27784 -0.00397 0.00000 0.00000 0.00000 - C 3.42078 -0.06429 -0.19814 -0.00858 0.01167 0.01520 -1319.87005 -765.33168 476.78446 -0.00024 0.00000 0.00000 0.00000 - C 6.26195 -0.06246 -0.17990 -0.02993 0.01826 -0.00175 -0.45355 502.53467 -391.36134 0.01062 0.00000 0.00000 0.00000 - C 4.11480 1.16390 -0.10436 0.00829 0.02894 -0.02391 467.91259 1039.61251 -382.86384 -0.01329 0.00000 0.00000 0.00000 - C 5.54884 1.20603 -0.18535 -0.01431 -0.04014 0.01244 -757.51975 -548.98729 728.29472 -0.00552 0.00000 0.00000 0.00000 - C 5.12837 0.05014 10.23874 -0.03973 0.03570 0.02198 282.28007 -828.36374 1280.37845 0.01481 0.00000 0.00000 0.00000 - C -0.55771 0.03625 10.07851 -0.01069 0.01037 -0.02341 -651.57751 683.53072 -189.26027 0.00851 0.00000 0.00000 0.00000 - C 5.86531 1.27154 10.23610 -0.03014 0.01878 -0.00177 782.61874 -606.09865 -735.76927 -0.01384 0.00000 0.00000 0.00000 - C 7.26864 1.27492 10.07835 -0.01390 -0.00250 0.00042 472.58180 -529.71570 34.01858 0.01562 0.00000 0.00000 0.00000 - C 3.40549 2.44312 -0.17475 0.02027 -0.04717 0.00454 -715.70927 -504.08865 -708.10924 0.00492 0.00000 0.00000 0.00000 - C 6.25260 2.40165 -0.15233 0.01898 0.01481 -0.00806 262.99131 1139.84891 -838.05775 0.00180 0.00000 0.00000 0.00000 - C 4.13775 3.63170 -0.21797 0.00110 0.01339 0.00838 502.67927 -71.03677 265.34301 0.00351 0.00000 0.00000 0.00000 - C 5.56444 3.63971 -0.17421 -0.01748 -0.01010 -0.00299 -402.69971 1382.02508 542.41095 -0.00103 0.00000 0.00000 0.00000 - C 5.11056 2.51458 10.34275 -0.01455 -0.01113 -0.02102 -353.92078 -108.83191 420.30744 -0.01836 0.00000 0.00000 0.00000 - C -0.58053 2.50617 9.95047 0.00537 0.01524 0.02744 -328.99039 153.98536 -776.64323 -0.00509 0.00000 0.00000 0.00000 - C 5.75437 3.76801 10.23127 0.07223 -0.04505 -0.01150 524.66140 592.47766 310.55275 0.02054 0.00000 0.00000 0.00000 - C 7.22038 3.74965 10.04369 -0.00756 -0.01290 0.01065 -330.57580 1540.43618 -199.69381 -0.02230 0.00000 0.00000 0.00000 -32 -time= 190.000 (fs) Energy= -186.54721 (Hartree) Temperature= 577.991 (Given Temp.= 909.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.63005 -0.08855 -0.18684 0.06256 0.05155 0.00856 -172.97255 487.37282 -239.43289 -0.00474 0.00000 0.00000 0.00000 - C 1.98706 -0.05744 -0.11660 0.00284 -0.01711 -0.02204 240.35519 -270.11142 244.43541 0.00046 0.00000 0.00000 0.00000 - C -0.13272 1.21586 -0.14123 -0.01492 -0.06962 -0.01532 -834.72094 -697.37617 -972.71517 -0.00389 0.00000 0.00000 0.00000 - C 1.26659 1.15217 -0.22116 0.02237 0.02729 0.02308 -29.03637 308.06501 -1533.75490 -0.00807 0.00000 0.00000 0.00000 - C 0.85360 0.07096 9.96888 -0.00355 -0.01841 0.03636 -332.60471 -235.12575 60.77047 -0.00056 0.00000 0.00000 0.00000 - C 3.68481 0.04570 10.37514 0.01298 -0.00030 -0.02638 333.21840 -403.40250 514.29824 -0.00958 0.00000 0.00000 0.00000 - C 1.55750 1.28705 10.11836 0.01273 -0.00600 0.00010 1152.86427 101.61762 254.95594 0.00096 0.00000 0.00000 0.00000 - C 2.98807 1.26131 10.28793 -0.02189 0.01943 -0.00565 -27.55318 354.11376 -853.20522 0.00281 0.00000 0.00000 0.00000 - C 7.68802 2.39640 -0.17060 -0.01589 0.03415 0.00362 -614.86814 -81.56724 1205.48486 0.01300 0.00000 0.00000 0.00000 - C 2.00728 2.40691 -0.18209 -0.02370 -0.02008 -0.00430 -99.64060 -791.93927 -65.72895 0.00535 0.00000 0.00000 0.00000 - C -0.13590 3.64886 -0.16404 0.00260 -0.02629 -0.00369 -63.71487 -535.07990 279.26859 -0.00508 0.00000 0.00000 0.00000 - C 1.30108 3.60767 -0.16086 -0.02170 0.03295 0.00303 58.81378 -733.85719 664.97046 0.00303 0.00000 0.00000 0.00000 - C 0.84867 2.50540 10.09987 -0.01309 0.01794 -0.01408 -7.65258 -881.04599 -718.40304 0.00173 0.00000 0.00000 0.00000 - C 3.65980 2.51832 10.27408 0.03037 -0.02043 0.01407 552.69143 588.53836 -345.90208 0.00417 0.00000 0.00000 0.00000 - C 1.52669 3.75520 10.17340 0.02557 -0.00561 -0.02140 944.34894 -346.83544 870.88707 -0.00311 0.00000 0.00000 0.00000 - C 2.97121 3.74182 10.23421 -0.01598 0.00706 0.01518 685.77885 128.48134 767.13280 0.00136 0.00000 0.00000 0.00000 - C 3.40747 -0.07133 -0.19284 0.01123 0.02194 0.01428 -1330.90425 -703.54709 530.39622 -0.00160 0.00000 0.00000 0.00000 - C 6.26072 -0.05678 -0.18381 -0.03096 0.01809 0.00105 -123.05743 568.15478 -391.36989 0.01435 0.00000 0.00000 0.00000 - C 4.11973 1.17529 -0.10910 -0.00747 0.00882 -0.02234 493.32069 1139.16010 -473.78653 -0.01231 0.00000 0.00000 0.00000 - C 5.54081 1.19899 -0.17769 -0.00021 -0.01844 0.00803 -802.30594 -703.43354 765.98738 -0.00634 0.00000 0.00000 0.00000 - C 5.12951 0.04347 10.25221 -0.03777 0.04438 0.01858 114.35224 -667.02103 1347.08333 0.01801 0.00000 0.00000 0.00000 - C -0.56455 0.04338 10.07569 0.00241 0.00381 -0.02275 -683.48282 713.52152 -281.70397 0.01440 0.00000 0.00000 0.00000 - C 5.87176 1.26636 10.22880 -0.03934 0.02124 0.00263 644.87901 -518.10168 -729.56003 -0.01667 0.00000 0.00000 0.00000 - C 7.27271 1.26962 10.07871 -0.01933 0.01168 -0.00171 407.01338 -530.31864 35.14234 0.02083 0.00000 0.00000 0.00000 - C 3.39930 2.43624 -0.18152 0.03273 -0.03713 0.00579 -619.59583 -688.13721 -676.56632 0.00532 0.00000 0.00000 0.00000 - C 6.25596 2.41345 -0.16088 0.00513 0.00226 -0.00303 335.96789 1179.68433 -855.74086 -0.00341 0.00000 0.00000 0.00000 - C 4.14273 3.63155 -0.21502 -0.01480 0.01245 0.00859 498.00753 -14.90227 294.84698 0.00201 0.00000 0.00000 0.00000 - C 5.55977 3.65286 -0.16900 -0.01003 -0.02076 -0.00526 -466.96525 1315.41607 520.30504 0.00192 0.00000 0.00000 0.00000 - C 5.10649 2.51306 10.34601 -0.00150 -0.00969 -0.02380 -407.04509 -152.46713 326.53818 -0.02286 0.00000 0.00000 0.00000 - C -0.58354 2.50831 9.94397 0.00799 0.01647 0.02865 -300.98617 213.58523 -650.01621 -0.01265 0.00000 0.00000 0.00000 - C 5.76248 3.77198 10.23385 0.06405 -0.05404 -0.00974 810.98562 397.10296 257.78927 0.02303 0.00000 0.00000 0.00000 - C 7.21682 3.76424 10.04217 -0.00349 -0.02754 0.00981 -355.49050 1459.45555 -152.40651 -0.02186 0.00000 0.00000 0.00000 -32 -time= 191.000 (fs) Energy= -186.54812 (Hartree) Temperature= 576.207 (Given Temp.= 908.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.63091 -0.08164 -0.18885 0.06010 0.04031 0.00735 86.34445 691.51821 -200.70182 -0.00547 0.00000 0.00000 0.00000 - C 1.98954 -0.06080 -0.11510 -0.00812 -0.01525 -0.02292 248.36871 -336.26100 150.30553 0.00268 0.00000 0.00000 0.00000 - C -0.14155 1.20613 -0.15144 -0.00684 -0.05787 -0.01338 -883.32338 -972.52545 -1020.87839 -0.00464 0.00000 0.00000 0.00000 - C 1.26722 1.15632 -0.23532 0.01543 0.01553 0.02623 63.20499 415.36906 -1415.88235 -0.01157 0.00000 0.00000 0.00000 - C 0.85018 0.06788 9.97097 0.00593 -0.01705 0.03786 -342.14813 -307.11206 209.07145 -0.00738 0.00000 0.00000 0.00000 - C 3.68863 0.04171 10.37912 0.00926 0.00879 -0.02559 381.43996 -398.56280 398.29792 -0.01106 0.00000 0.00000 0.00000 - C 1.56938 1.28780 10.12088 -0.00292 -0.01253 -0.00380 1187.70745 75.47219 251.52035 0.00514 0.00000 0.00000 0.00000 - C 2.98690 1.26559 10.27929 -0.00969 0.01427 -0.00193 -116.93457 428.49664 -863.48955 0.00042 0.00000 0.00000 0.00000 - C 7.68131 2.39700 -0.15857 -0.01007 0.03010 -0.00136 -670.76912 59.80040 1202.13793 0.01670 0.00000 0.00000 0.00000 - C 2.00533 2.39829 -0.18292 -0.02448 -0.01375 -0.00540 -195.36780 -862.37521 -82.36991 0.00902 0.00000 0.00000 0.00000 - C -0.13642 3.64251 -0.16144 0.00185 -0.01833 -0.00246 -52.06804 -634.89023 259.92759 -0.00734 0.00000 0.00000 0.00000 - C 1.30076 3.60179 -0.15419 -0.02257 0.03408 0.00174 -31.12703 -587.57735 667.39174 0.00103 0.00000 0.00000 0.00000 - C 0.84805 2.49746 10.09222 -0.00886 0.02711 -0.01127 -61.25784 -794.15444 -765.33528 0.00213 0.00000 0.00000 0.00000 - C 3.66649 2.52328 10.27125 0.02530 -0.02597 0.01473 668.98489 495.83044 -282.95438 0.00608 0.00000 0.00000 0.00000 - C 1.53704 3.75155 10.18110 0.01228 -0.00434 -0.02462 1035.01539 -364.63223 769.92754 -0.00570 0.00000 0.00000 0.00000 - C 2.97730 3.74337 10.24239 -0.01740 0.00618 0.01401 609.86334 155.49904 817.86755 0.00616 0.00000 0.00000 0.00000 - C 3.39482 -0.07736 -0.18703 0.02997 0.02935 0.01274 -1264.74248 -602.90645 581.00291 -0.00249 0.00000 0.00000 0.00000 - C 6.25824 -0.05044 -0.18763 -0.02864 0.01662 0.00385 -248.21709 633.79710 -381.12938 0.01682 0.00000 0.00000 0.00000 - C 4.12428 1.18688 -0.11468 -0.02163 -0.01020 -0.02020 455.22911 1158.13696 -558.30798 -0.01017 0.00000 0.00000 0.00000 - C 5.53290 1.19131 -0.16982 0.01323 0.00250 0.00336 -791.04444 -768.47495 787.37189 -0.00688 0.00000 0.00000 0.00000 - C 5.12909 0.03872 10.26624 -0.03220 0.04777 0.01463 -42.33245 -474.87286 1403.00104 0.01986 0.00000 0.00000 0.00000 - C -0.57118 0.05057 10.07198 0.01499 -0.00338 -0.02162 -663.25498 718.37536 -370.80468 0.01945 0.00000 0.00000 0.00000 - C 5.87649 1.26213 10.22173 -0.04709 0.02264 0.00690 473.72918 -423.14657 -707.74215 -0.01853 0.00000 0.00000 0.00000 - C 7.27592 1.26487 10.07898 -0.02466 0.02606 -0.00376 321.56339 -474.38532 27.59229 0.02490 0.00000 0.00000 0.00000 - C 3.39454 2.42794 -0.18794 0.04188 -0.02534 0.00686 -475.94912 -830.12005 -642.58757 0.00532 0.00000 0.00000 0.00000 - C 6.25947 2.42516 -0.16944 -0.00819 -0.00892 0.00214 351.94060 1171.15633 -855.23189 -0.00807 0.00000 0.00000 0.00000 - C 4.14703 3.63192 -0.21176 -0.02983 0.01082 0.00870 429.77949 36.39436 325.66728 0.00023 0.00000 0.00000 0.00000 - C 5.55476 3.66497 -0.16410 -0.00233 -0.02958 -0.00745 -501.05869 1210.38452 490.87685 0.00481 0.00000 0.00000 0.00000 - C 5.10242 2.51116 10.34825 0.01187 -0.00797 -0.02610 -407.05626 -189.92238 223.97415 -0.02583 0.00000 0.00000 0.00000 - C -0.58617 2.51109 9.93874 0.01033 0.01623 0.02943 -263.64714 277.91463 -522.62493 -0.01947 0.00000 0.00000 0.00000 - C 5.77310 3.77368 10.23599 0.05146 -0.05740 -0.00761 1061.57716 169.36437 213.95046 0.02405 0.00000 0.00000 0.00000 - C 7.21318 3.77749 10.04107 0.00152 -0.04039 0.00869 -364.44958 1324.40974 -109.84420 -0.02021 0.00000 0.00000 0.00000 -32 -time= 192.000 (fs) Energy= -186.54612 (Hartree) Temperature= 558.783 (Given Temp.= 907.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.63424 -0.07315 -0.19053 0.05271 0.02642 0.00606 332.33012 848.94566 -168.05809 -0.00576 0.00000 0.00000 0.00000 - C 1.99166 -0.06475 -0.11455 -0.01857 -0.01198 -0.02340 212.05211 -394.94852 54.36317 0.00454 0.00000 0.00000 0.00000 - C -0.15056 1.19414 -0.16207 0.00175 -0.04112 -0.01100 -900.91506 -1198.80960 -1063.69701 -0.00487 0.00000 0.00000 0.00000 - C 1.26848 1.16107 -0.24823 0.00767 0.00234 0.02884 125.89081 474.25410 -1291.17664 -0.01438 0.00000 0.00000 0.00000 - C 0.84704 0.06415 9.97459 0.01482 -0.01507 0.03854 -313.68321 -373.54754 362.22384 -0.01342 0.00000 0.00000 0.00000 - C 3.69278 0.03814 10.38200 0.00462 0.01743 -0.02448 414.97841 -357.69559 288.39951 -0.01172 0.00000 0.00000 0.00000 - C 1.58100 1.28803 10.12321 -0.01932 -0.01731 -0.00743 1161.58286 23.04872 232.94449 0.00886 0.00000 0.00000 0.00000 - C 2.98535 1.27041 10.27068 0.00335 0.00875 0.00179 -155.34861 482.03461 -861.09379 -0.00156 0.00000 0.00000 0.00000 - C 7.67427 2.39882 -0.14675 -0.00348 0.02303 -0.00626 -704.16157 182.77256 1182.25782 0.01896 0.00000 0.00000 0.00000 - C 2.00239 2.38920 -0.18395 -0.02288 -0.00569 -0.00613 -293.63227 -908.63574 -103.56567 0.01189 0.00000 0.00000 0.00000 - C -0.13686 3.63548 -0.15897 0.00128 -0.00917 -0.00123 -43.84582 -702.65522 246.74316 -0.00890 0.00000 0.00000 0.00000 - C 1.29953 3.59738 -0.14752 -0.02231 0.03275 0.00029 -123.48684 -440.52003 666.63748 -0.00094 0.00000 0.00000 0.00000 - C 0.84708 2.49073 10.08419 -0.00388 0.03411 -0.00822 -96.93186 -673.27074 -802.50582 0.00217 0.00000 0.00000 0.00000 - C 3.67414 2.52711 10.26906 0.01833 -0.02926 0.01503 764.99570 383.17401 -219.01081 0.00751 0.00000 0.00000 0.00000 - C 1.54777 3.74777 10.18769 -0.00098 -0.00307 -0.02732 1073.18774 -378.11945 659.61719 -0.00758 0.00000 0.00000 0.00000 - C 2.98262 3.74516 10.25105 -0.01700 0.00414 0.01260 531.09549 179.02545 865.71646 0.01007 0.00000 0.00000 0.00000 - C 3.38356 -0.08211 -0.18076 0.04636 0.03407 0.01074 -1126.49069 -475.12706 626.49032 -0.00302 0.00000 0.00000 0.00000 - C 6.25461 -0.04350 -0.19123 -0.02331 0.01377 0.00656 -362.94386 694.53975 -360.74905 0.01783 0.00000 0.00000 0.00000 - C 4.12789 1.19790 -0.12103 -0.03296 -0.02761 -0.01759 360.93300 1102.40247 -634.65711 -0.00711 0.00000 0.00000 0.00000 - C 5.52563 1.18382 -0.16190 0.02471 0.02144 -0.00140 -727.22720 -749.04248 791.82362 -0.00705 0.00000 0.00000 0.00000 - C 5.12735 0.03599 10.28071 -0.02338 0.04589 0.01006 -174.15959 -272.91050 1446.45899 0.02021 0.00000 0.00000 0.00000 - C -0.57712 0.05753 10.06743 0.02620 -0.01061 -0.02005 -593.71804 695.90555 -455.21654 0.02322 0.00000 0.00000 0.00000 - C 5.87924 1.25888 10.21502 -0.05284 0.02316 0.01093 274.54672 -325.07623 -670.91200 -0.01934 0.00000 0.00000 0.00000 - C 7.27809 1.26126 10.07910 -0.02941 0.03930 -0.00562 216.39287 -361.63179 11.82746 0.02771 0.00000 0.00000 0.00000 - C 3.39156 2.41869 -0.19401 0.04662 -0.01249 0.00777 -298.14449 -924.39957 -606.70399 0.00498 0.00000 0.00000 0.00000 - C 6.26262 2.43637 -0.17780 -0.02009 -0.01826 0.00725 314.08385 1120.55026 -836.20421 -0.01183 0.00000 0.00000 0.00000 - C 4.15005 3.63272 -0.20818 -0.04253 0.00882 0.00868 302.06405 80.40280 357.56274 -0.00168 0.00000 0.00000 0.00000 - C 5.54971 3.67571 -0.15955 0.00477 -0.03620 -0.00950 -504.63885 1074.38776 454.45858 0.00733 0.00000 0.00000 0.00000 - C 5.09889 2.50895 10.34939 0.02488 -0.00618 -0.02786 -353.38906 -220.41491 114.06646 -0.02720 0.00000 0.00000 0.00000 - C -0.58835 2.51450 9.93479 0.01231 0.01478 0.02976 -218.02515 341.29988 -395.42144 -0.02526 0.00000 0.00000 0.00000 - C 5.78570 3.77299 10.23779 0.03485 -0.05512 -0.00505 1260.45742 -68.55917 180.16722 0.02373 0.00000 0.00000 0.00000 - C 7.20964 3.78891 10.04034 0.00770 -0.05088 0.00738 -353.84897 1142.62058 -72.78636 -0.01741 0.00000 0.00000 0.00000 -32 -time= 193.000 (fs) Energy= -186.54174 (Hartree) Temperature= 527.826 (Given Temp.= 906.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.63970 -0.06365 -0.19195 0.04086 0.00995 0.00474 546.48928 950.41846 -141.63967 -0.00536 0.00000 0.00000 0.00000 - C 1.99300 -0.06916 -0.11498 -0.02733 -0.00771 -0.02358 133.80647 -440.91270 -42.41808 0.00584 0.00000 0.00000 0.00000 - C -0.15942 1.18057 -0.17307 0.01103 -0.02004 -0.00810 -885.99967 -1357.83641 -1099.83758 -0.00425 0.00000 0.00000 0.00000 - C 1.27005 1.16586 -0.25985 -0.00037 -0.01156 0.03079 156.40547 479.78763 -1161.35053 -0.01641 0.00000 0.00000 0.00000 - C 0.84454 0.05982 9.97977 0.02255 -0.01255 0.03838 -250.00110 -432.43085 517.83662 -0.01823 0.00000 0.00000 0.00000 - C 3.69708 0.03531 10.38386 -0.00051 0.02493 -0.02306 430.46296 -282.91933 185.18152 -0.01149 0.00000 0.00000 0.00000 - C 1.59172 1.28755 10.12521 -0.03525 -0.02012 -0.01063 1072.09813 -48.44967 200.39322 0.01185 0.00000 0.00000 0.00000 - C 2.98395 1.27555 10.26222 0.01596 0.00323 0.00527 -140.21854 513.90646 -846.30472 -0.00302 0.00000 0.00000 0.00000 - C 7.66714 2.40158 -0.13529 0.00306 0.01395 -0.01109 -712.45945 276.01173 1146.37754 0.01960 0.00000 0.00000 0.00000 - C 1.99854 2.37996 -0.18523 -0.01890 0.00363 -0.00642 -385.32693 -924.27756 -127.87190 0.01377 0.00000 0.00000 0.00000 - C -0.13724 3.62814 -0.15657 0.00090 0.00045 -0.00009 -38.19655 -734.40855 239.59941 -0.00989 0.00000 0.00000 0.00000 - C 1.29739 3.59436 -0.14090 -0.02104 0.02933 -0.00137 -214.27203 -301.94942 662.13494 -0.00269 0.00000 0.00000 0.00000 - C 0.84596 2.48546 10.07590 0.00149 0.03866 -0.00504 -112.09052 -527.09802 -829.42928 0.00177 0.00000 0.00000 0.00000 - C 3.68248 2.52971 10.26751 0.01002 -0.03026 0.01499 833.91170 259.38681 -155.20911 0.00843 0.00000 0.00000 0.00000 - C 1.55837 3.74389 10.19311 -0.01346 -0.00178 -0.02940 1059.94686 -387.54492 541.53119 -0.00866 0.00000 0.00000 0.00000 - C 2.98718 3.74711 10.26015 -0.01510 0.00109 0.01095 456.56194 194.50140 910.19182 0.01283 0.00000 0.00000 0.00000 - C 3.37430 -0.08542 -0.17411 0.05906 0.03652 0.00845 -925.98068 -330.79962 665.35825 -0.00335 0.00000 0.00000 0.00000 - C 6.25005 -0.03604 -0.19454 -0.01572 0.00963 0.00917 -455.78636 745.26177 -330.59916 0.01742 0.00000 0.00000 0.00000 - C 4.13011 1.20769 -0.12804 -0.04043 -0.04321 -0.01462 222.13513 979.26650 -701.59711 -0.00339 0.00000 0.00000 0.00000 - C 5.51944 1.17728 -0.15411 0.03330 0.03772 -0.00598 -619.25597 -654.36596 779.32719 -0.00687 0.00000 0.00000 0.00000 - C 5.12466 0.03518 10.29546 -0.01217 0.03971 0.00504 -268.90216 -81.67105 1475.49786 0.01911 0.00000 0.00000 0.00000 - C -0.58192 0.06399 10.06209 0.03508 -0.01701 -0.01806 -480.77909 646.24248 -533.80923 0.02542 0.00000 0.00000 0.00000 - C 5.87979 1.25661 10.20882 -0.05622 0.02298 0.01458 54.64684 -226.95174 -620.13583 -0.01910 0.00000 0.00000 0.00000 - C 7.27902 1.25929 10.07899 -0.03302 0.05003 -0.00728 93.46515 -196.75372 -11.39000 0.02916 0.00000 0.00000 0.00000 - C 3.39052 2.40901 -0.19970 0.04637 0.00086 0.00850 -103.64187 -967.92998 -569.50218 0.00441 0.00000 0.00000 0.00000 - C 6.26490 2.44672 -0.18579 -0.02989 -0.02558 0.01212 228.67122 1035.74022 -799.16402 -0.01450 0.00000 0.00000 0.00000 - C 4.15129 3.63388 -0.20428 -0.05164 0.00656 0.00859 124.39295 115.98717 390.27586 -0.00362 0.00000 0.00000 0.00000 - C 5.54491 3.68487 -0.15544 0.01048 -0.04047 -0.01136 -480.68805 916.10677 411.49807 0.00928 0.00000 0.00000 0.00000 - C 5.09641 2.50651 10.34938 0.03671 -0.00441 -0.02902 -247.91232 -243.97684 -1.56435 -0.02704 0.00000 0.00000 0.00000 - C -0.59001 2.51849 9.93210 0.01389 0.01242 0.02961 -165.47150 399.20254 -269.50025 -0.02975 0.00000 0.00000 0.00000 - C 5.79963 3.77004 10.23937 0.01516 -0.04827 -0.00209 1393.11512 -294.89651 157.87105 0.02230 0.00000 0.00000 0.00000 - C 7.20645 3.79815 10.03992 0.01507 -0.05854 0.00581 -319.12641 923.35292 -41.75159 -0.01360 0.00000 0.00000 0.00000 -32 -time= 194.000 (fs) Energy= -186.53591 (Hartree) Temperature= 488.294 (Given Temp.= 905.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.64682 -0.05378 -0.19316 0.02538 -0.00888 0.00351 712.31990 986.72549 -121.37667 -0.00415 0.00000 0.00000 0.00000 - C 1.99321 -0.07387 -0.11637 -0.03335 -0.00284 -0.02342 20.43412 -470.53896 -139.45527 0.00647 0.00000 0.00000 0.00000 - C -0.16778 1.16623 -0.18435 0.02112 0.00437 -0.00481 -836.12421 -1433.77376 -1127.79720 -0.00259 0.00000 0.00000 0.00000 - C 1.27159 1.17016 -0.27013 -0.00817 -0.02518 0.03203 154.12565 429.70832 -1028.60425 -0.01756 0.00000 0.00000 0.00000 - C 0.84298 0.05500 9.98651 0.02861 -0.00953 0.03729 -155.77601 -482.08919 673.59617 -0.02149 0.00000 0.00000 0.00000 - C 3.70135 0.03352 10.38475 -0.00574 0.03074 -0.02138 426.25380 -178.71899 89.17856 -0.01043 0.00000 0.00000 0.00000 - C 1.60093 1.28623 10.12677 -0.04929 -0.02096 -0.01322 921.43293 -131.21751 155.58252 0.01387 0.00000 0.00000 0.00000 - C 2.98321 1.28080 10.25402 0.02693 -0.00203 0.00839 -73.68144 524.67430 -820.34832 -0.00394 0.00000 0.00000 0.00000 - C 7.66018 2.40491 -0.12434 0.00888 0.00407 -0.01582 -696.29777 332.16500 1094.99661 0.01859 0.00000 0.00000 0.00000 - C 1.99393 2.37091 -0.18677 -0.01284 0.01359 -0.00635 -461.36537 -904.76197 -153.70506 0.01456 0.00000 0.00000 0.00000 - C -0.13758 3.62085 -0.15419 0.00058 0.00990 0.00092 -34.29978 -728.93978 238.05665 -0.01040 0.00000 0.00000 0.00000 - C 1.29439 3.59257 -0.13437 -0.01890 0.02436 -0.00313 -299.97864 -179.48582 653.23341 -0.00405 0.00000 0.00000 0.00000 - C 0.84491 2.48181 10.06744 0.00686 0.04070 -0.00181 -105.40411 -365.05190 -846.08550 0.00094 0.00000 0.00000 0.00000 - C 3.69119 2.53104 10.26658 0.00112 -0.02905 0.01476 871.10096 133.30568 -92.58136 0.00889 0.00000 0.00000 0.00000 - C 1.56836 3.73996 10.19729 -0.02436 -0.00060 -0.03076 999.20586 -393.00489 417.63575 -0.00892 0.00000 0.00000 0.00000 - C 2.99110 3.74909 10.26966 -0.01208 -0.00262 0.00902 392.02852 198.02403 950.87547 0.01429 0.00000 0.00000 0.00000 - C 3.36752 -0.08720 -0.16714 0.06696 0.03723 0.00597 -677.80821 -178.55635 696.95206 -0.00368 0.00000 0.00000 0.00000 - C 6.24487 -0.02823 -0.19745 -0.00680 0.00436 0.01159 -518.34473 781.26039 -291.10964 0.01580 0.00000 0.00000 0.00000 - C 4.13066 1.21565 -0.13563 -0.04343 -0.05678 -0.01143 54.27748 796.20591 -758.38793 0.00067 0.00000 0.00000 0.00000 - C 5.51465 1.17232 -0.14660 0.03835 0.05090 -0.01029 -478.85176 -495.57773 750.82434 -0.00645 0.00000 0.00000 0.00000 - C 5.12148 0.03600 10.31035 0.00016 0.03066 -0.00034 -317.74899 82.50311 1489.02796 0.01673 0.00000 0.00000 0.00000 - C -0.58526 0.06972 10.05603 0.04096 -0.02170 -0.01571 -333.73633 572.88924 -605.63557 0.02587 0.00000 0.00000 0.00000 - C 5.87801 1.25530 10.20325 -0.05682 0.02224 0.01774 -177.49057 -131.07873 -556.90538 -0.01784 0.00000 0.00000 0.00000 - C 7.27859 1.25939 10.07857 -0.03492 0.05689 -0.00870 -43.16353 10.52506 -41.34339 0.02918 0.00000 0.00000 0.00000 - C 3.39140 2.39942 -0.20502 0.04119 0.01417 0.00909 88.12655 -959.61861 -531.60048 0.00376 0.00000 0.00000 0.00000 - C 6.26595 2.45597 -0.19324 -0.03703 -0.03111 0.01664 104.28253 925.08935 -745.19378 -0.01607 0.00000 0.00000 0.00000 - C 4.15040 3.63530 -0.20004 -0.05630 0.00415 0.00841 -89.21228 142.45729 423.79790 -0.00541 0.00000 0.00000 0.00000 - C 5.54056 3.69232 -0.15181 0.01419 -0.04233 -0.01304 -435.06434 744.66307 362.64688 0.01051 0.00000 0.00000 0.00000 - C 5.09545 2.50390 10.34816 0.04642 -0.00271 -0.02953 -95.26551 -260.98913 -121.22228 -0.02551 0.00000 0.00000 0.00000 - C -0.59108 2.52298 9.93064 0.01499 0.00937 0.02900 -107.35451 448.41699 -146.01270 -0.03270 0.00000 0.00000 0.00000 - C 5.81412 3.76512 10.24085 -0.00603 -0.03829 0.00116 1448.77257 -492.54041 148.50739 0.02001 0.00000 0.00000 0.00000 - C 7.20390 3.80492 10.03975 0.02344 -0.06304 0.00415 -255.39279 677.33050 -17.54688 -0.00895 0.00000 0.00000 0.00000 -32 -time= 195.000 (fs) Energy= -186.52987 (Hartree) Temperature= 447.269 (Given Temp.= 904.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.65499 -0.04429 -0.19423 0.00743 -0.02936 0.00244 816.50570 949.07772 -106.76068 -0.00221 0.00000 0.00000 0.00000 - C 1.99203 -0.07868 -0.11873 -0.03580 0.00232 -0.02291 -117.41784 -481.82143 -236.11166 0.00640 0.00000 0.00000 0.00000 - C -0.17526 1.15208 -0.19582 0.03168 0.03063 -0.00131 -748.05130 -1414.34024 -1146.59995 0.00006 0.00000 0.00000 0.00000 - C 1.27279 1.17341 -0.27908 -0.01520 -0.03749 0.03257 120.18984 325.22313 -895.26016 -0.01783 0.00000 0.00000 0.00000 - C 0.84261 0.04979 9.99478 0.03266 -0.00604 0.03527 -37.41755 -521.01295 827.08586 -0.02299 0.00000 0.00000 0.00000 - C 3.70537 0.03301 10.38476 -0.01069 0.03456 -0.01946 402.09945 -51.51230 0.75080 -0.00865 0.00000 0.00000 0.00000 - C 1.60810 1.28406 10.12778 -0.05999 -0.02003 -0.01508 716.84817 -217.73676 100.79762 0.01470 0.00000 0.00000 0.00000 - C 2.98359 1.28596 10.24617 0.03492 -0.00684 0.01100 37.67269 515.78538 -784.89605 -0.00439 0.00000 0.00000 0.00000 - C 7.65359 2.40839 -0.11405 0.01348 -0.00551 -0.02043 -658.94237 348.68083 1028.60590 0.01608 0.00000 0.00000 0.00000 - C 1.98879 2.36244 -0.18857 -0.00534 0.02341 -0.00596 -513.98025 -847.75852 -179.79827 0.01420 0.00000 0.00000 0.00000 - C -0.13790 3.61398 -0.15178 0.00011 0.01855 0.00181 -31.88664 -687.35903 241.65779 -0.01049 0.00000 0.00000 0.00000 - C 1.29061 3.59178 -0.12797 -0.01600 0.01833 -0.00501 -377.82758 -78.66318 639.69787 -0.00487 0.00000 0.00000 0.00000 - C 0.84414 2.47984 10.05891 0.01184 0.04036 0.00132 -76.95088 -196.51460 -852.74886 -0.00024 0.00000 0.00000 0.00000 - C 3.69994 2.53117 10.26627 -0.00746 -0.02594 0.01439 874.91056 13.13799 -31.50099 0.00892 0.00000 0.00000 0.00000 - C 1.57734 3.73601 10.20019 -0.03306 0.00046 -0.03131 897.58003 -395.11982 290.15012 -0.00840 0.00000 0.00000 0.00000 - C 2.99452 3.75096 10.27953 -0.00852 -0.00654 0.00686 341.73599 187.02313 987.25386 0.01440 0.00000 0.00000 0.00000 - C 3.36352 -0.08745 -0.15993 0.06928 0.03652 0.00338 -400.44719 -24.53575 720.96302 -0.00414 0.00000 0.00000 0.00000 - C 6.23941 -0.02025 -0.19988 0.00248 -0.00176 0.01373 -545.97932 798.51212 -242.92613 0.01328 0.00000 0.00000 0.00000 - C 4.12940 1.22126 -0.14368 -0.04183 -0.06801 -0.00803 -125.26485 560.81218 -804.87435 0.00474 0.00000 0.00000 0.00000 - C 5.51145 1.16947 -0.13952 0.03963 0.06078 -0.01423 -319.91521 -284.77053 707.57922 -0.00588 0.00000 0.00000 0.00000 - C 5.11831 0.03809 10.32522 0.01212 0.02023 -0.00571 -316.81438 209.11942 1486.21172 0.01334 0.00000 0.00000 0.00000 - C -0.58690 0.07455 10.04933 0.04340 -0.02404 -0.01298 -164.14194 482.65957 -669.97315 0.02455 0.00000 0.00000 0.00000 - C 5.87389 1.25491 10.19842 -0.05435 0.02096 0.02025 -412.12977 -39.06922 -483.05550 -0.01560 0.00000 0.00000 0.00000 - C 7.27672 1.26185 10.07780 -0.03469 0.05898 -0.00989 -187.46080 245.61946 -77.22559 0.02775 0.00000 0.00000 0.00000 - C 3.39399 2.39041 -0.20995 0.03177 0.02684 0.00958 258.26683 -900.16170 -493.50651 0.00317 0.00000 0.00000 0.00000 - C 6.26546 2.46393 -0.20000 -0.04122 -0.03509 0.02068 -48.85273 795.64014 -675.70835 -0.01659 0.00000 0.00000 0.00000 - C 4.14718 3.63690 -0.19546 -0.05615 0.00171 0.00816 -321.82046 159.47141 458.16195 -0.00690 0.00000 0.00000 0.00000 - C 5.53680 3.69801 -0.14873 0.01549 -0.04193 -0.01447 -376.02783 569.01332 308.41511 0.01099 0.00000 0.00000 0.00000 - C 5.09642 2.50118 10.34573 0.05308 -0.00093 -0.02937 96.64937 -271.92778 -243.15054 -0.02282 0.00000 0.00000 0.00000 - C -0.59154 2.52784 9.93037 0.01562 0.00587 0.02794 -45.29932 486.69419 -26.03584 -0.03394 0.00000 0.00000 0.00000 - C 5.82835 3.75861 10.24238 -0.02682 -0.02675 0.00449 1422.48205 -650.31609 153.15201 0.01713 0.00000 0.00000 0.00000 - C 7.20231 3.80908 10.03974 0.03213 -0.06429 0.00246 -158.31248 416.14990 -0.35029 -0.00378 0.00000 0.00000 0.00000 -32 -time= 196.000 (fs) Energy= -186.52500 (Hartree) Temperature= 413.188 (Given Temp.= 903.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.66349 -0.03598 -0.19520 -0.01133 -0.04992 0.00167 850.08421 830.72055 -97.06208 0.00024 0.00000 0.00000 0.00000 - C 1.98937 -0.08342 -0.12205 -0.03432 0.00741 -0.02202 -266.09809 -473.85541 -331.84493 0.00564 0.00000 0.00000 0.00000 - C -0.18146 1.13916 -0.20738 0.04195 0.05662 0.00219 -619.41646 -1292.32520 -1155.97463 0.00337 0.00000 0.00000 0.00000 - C 1.27337 1.17512 -0.28672 -0.02086 -0.04735 0.03240 57.63262 171.06383 -763.46177 -0.01725 0.00000 0.00000 0.00000 - C 0.84358 0.04432 10.00454 0.03449 -0.00209 0.03228 97.73987 -547.79579 975.95764 -0.02270 0.00000 0.00000 0.00000 - C 3.70896 0.03392 10.38396 -0.01482 0.03610 -0.01731 359.20364 91.43478 -79.87469 -0.00630 0.00000 0.00000 0.00000 - C 1.61281 1.28104 10.12816 -0.06616 -0.01749 -0.01614 470.82982 -301.41384 38.65703 0.01426 0.00000 0.00000 0.00000 - C 2.98541 1.29085 10.23875 0.03885 -0.01114 0.01302 182.43795 489.22339 -742.04921 -0.00446 0.00000 0.00000 0.00000 - C 7.64754 2.41166 -0.10458 0.01659 -0.01392 -0.02486 -605.38762 327.05247 947.50796 0.01233 0.00000 0.00000 0.00000 - C 1.98341 2.35490 -0.19062 0.00265 0.03214 -0.00531 -537.87600 -753.71529 -205.12189 0.01276 0.00000 0.00000 0.00000 - C -0.13822 3.60785 -0.14928 -0.00084 0.02589 0.00253 -31.54352 -612.87429 249.95843 -0.01010 0.00000 0.00000 0.00000 - C 1.28615 3.59175 -0.12176 -0.01242 0.01179 -0.00696 -445.36828 -3.00301 621.11463 -0.00505 0.00000 0.00000 0.00000 - C 0.84386 2.47954 10.05041 0.01609 0.03783 0.00427 -28.19583 -30.03610 -850.21366 -0.00165 0.00000 0.00000 0.00000 - C 3.70841 2.53023 10.26655 -0.01486 -0.02132 0.01398 847.01323 -94.24985 27.98115 0.00858 0.00000 0.00000 0.00000 - C 1.58498 3.73207 10.20180 -0.03901 0.00132 -0.03102 763.73683 -394.54842 161.43552 -0.00722 0.00000 0.00000 0.00000 - C 2.99760 3.75256 10.28972 -0.00495 -0.01024 0.00443 307.61801 160.57003 1019.00820 0.01325 0.00000 0.00000 0.00000 - C 3.36237 -0.08618 -0.15255 0.06572 0.03465 0.00075 -114.89092 126.63548 737.43002 -0.00472 0.00000 0.00000 0.00000 - C 6.23403 -0.01231 -0.20175 0.01122 -0.00834 0.01557 -537.59575 793.97237 -186.92543 0.01021 0.00000 0.00000 0.00000 - C 4.12642 1.22407 -0.15209 -0.03604 -0.07625 -0.00448 -298.92094 281.06988 -840.89346 0.00849 0.00000 0.00000 0.00000 - C 5.50988 1.16913 -0.13301 0.03740 0.06706 -0.01776 -156.87073 -34.00331 651.05287 -0.00533 0.00000 0.00000 0.00000 - C 5.11564 0.04103 10.33989 0.02239 0.00969 -0.01089 -267.72127 293.60947 1467.64276 0.00926 0.00000 0.00000 0.00000 - C -0.58675 0.07839 10.04207 0.04234 -0.02374 -0.00985 15.06167 384.75160 -726.04486 0.02159 0.00000 0.00000 0.00000 - C 5.86750 1.25538 10.19441 -0.04858 0.01912 0.02201 -638.65294 47.59246 -400.87655 -0.01248 0.00000 0.00000 0.00000 - C 7.27340 1.26676 10.07662 -0.03216 0.05597 -0.01087 -331.78395 490.75441 -118.47512 0.02491 0.00000 0.00000 0.00000 - C 3.39789 2.38249 -0.21451 0.01925 0.03812 0.00994 390.74426 -792.06537 -455.55687 0.00272 0.00000 0.00000 0.00000 - C 6.26326 2.47046 -0.20592 -0.04231 -0.03769 0.02425 -219.73372 653.05943 -592.40521 -0.01613 0.00000 0.00000 0.00000 - C 4.14162 3.63857 -0.19053 -0.05122 -0.00076 0.00780 -555.45734 167.12633 493.51398 -0.00794 0.00000 0.00000 0.00000 - C 5.53366 3.70198 -0.14623 0.01438 -0.03952 -0.01561 -313.15731 397.30228 249.51539 0.01076 0.00000 0.00000 0.00000 - C 5.09959 2.49842 10.34208 0.05580 0.00106 -0.02854 316.83002 -276.71968 -365.64759 -0.01914 0.00000 0.00000 0.00000 - C -0.59134 2.53297 9.93127 0.01576 0.00213 0.02638 19.22826 512.66500 89.58368 -0.03335 0.00000 0.00000 0.00000 - C 5.84151 3.75098 10.24411 -0.04515 -0.01491 0.00755 1316.28686 -763.33413 172.23835 0.01386 0.00000 0.00000 0.00000 - C 7.20205 3.81060 10.03984 0.04015 -0.06224 0.00090 -25.77658 151.33594 9.83035 0.00160 0.00000 0.00000 0.00000 -32 -time= 197.000 (fs) Energy= -186.52252 (Hartree) Temperature= 394.653 (Given Temp.= 902.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.67159 -0.02968 -0.19611 -0.02901 -0.06808 0.00124 809.95958 630.22902 -90.96399 0.00280 0.00000 0.00000 0.00000 - C 1.98526 -0.08789 -0.12631 -0.02927 0.01217 -0.02069 -410.73236 -446.93202 -425.99352 0.00433 0.00000 0.00000 0.00000 - C -0.18596 1.12848 -0.21894 0.05052 0.07945 0.00556 -450.28612 -1067.78060 -1156.31547 0.00681 0.00000 0.00000 0.00000 - C 1.27308 1.17488 -0.29307 -0.02465 -0.05366 0.03170 -28.48774 -24.11619 -635.19234 -0.01587 0.00000 0.00000 0.00000 - C 0.84600 0.03871 10.01572 0.03396 0.00225 0.02837 241.70335 -560.92901 1117.85832 -0.02073 0.00000 0.00000 0.00000 - C 3.71196 0.03634 10.38243 -0.01773 0.03524 -0.01495 300.61488 242.04130 -152.40935 -0.00353 0.00000 0.00000 0.00000 - C 1.61481 1.27728 10.12788 -0.06702 -0.01362 -0.01638 199.99234 -376.48121 -28.07377 0.01254 0.00000 0.00000 0.00000 - C 2.98887 1.29532 10.23181 0.03816 -0.01486 0.01444 345.21130 446.96429 -694.06824 -0.00427 0.00000 0.00000 0.00000 - C 7.64212 2.41438 -0.09606 0.01833 -0.02059 -0.02904 -541.43443 271.91229 851.98122 0.00773 0.00000 0.00000 0.00000 - C 1.97810 2.34864 -0.19291 0.01022 0.03894 -0.00450 -531.23619 -626.40259 -228.86567 0.01037 0.00000 0.00000 0.00000 - C -0.13857 3.60275 -0.14665 -0.00255 0.03144 0.00310 -35.28236 -510.35168 262.46527 -0.00912 0.00000 0.00000 0.00000 - C 1.28115 3.59221 -0.11579 -0.00818 0.00524 -0.00895 -500.53033 45.92468 597.21989 -0.00457 0.00000 0.00000 0.00000 - C 0.84424 2.48081 10.04201 0.01923 0.03333 0.00695 38.35032 126.75596 -839.45198 -0.00317 0.00000 0.00000 0.00000 - C 3.71633 2.52839 10.26741 -0.02033 -0.01559 0.01355 792.20522 -183.51348 86.20286 0.00792 0.00000 0.00000 0.00000 - C 1.59106 3.72814 10.20214 -0.04182 0.00201 -0.02983 608.00530 -392.28083 33.95068 -0.00550 0.00000 0.00000 0.00000 - C 3.00049 3.75376 10.30018 -0.00183 -0.01330 0.00176 289.58703 119.38239 1045.65043 0.01097 0.00000 0.00000 0.00000 - C 3.36394 -0.08347 -0.14509 0.05671 0.03165 -0.00198 156.98100 271.50240 746.47927 -0.00533 0.00000 0.00000 0.00000 - C 6.22908 -0.00465 -0.20299 0.01885 -0.01490 0.01706 -495.37463 765.78987 -123.83474 0.00696 0.00000 0.00000 0.00000 - C 4.12191 1.22374 -0.16075 -0.02702 -0.08059 -0.00082 -450.95599 -33.17941 -866.36436 0.01158 0.00000 0.00000 0.00000 - C 5.50985 1.17157 -0.12719 0.03223 0.06940 -0.02095 -2.90035 244.11558 582.55861 -0.00486 0.00000 0.00000 0.00000 - C 5.11387 0.04439 10.35424 0.02988 -0.00022 -0.01568 -176.94929 336.22350 1434.30986 0.00476 0.00000 0.00000 0.00000 - C -0.58484 0.08129 10.03435 0.03816 -0.02113 -0.00637 190.94649 289.31066 -772.85642 0.01721 0.00000 0.00000 0.00000 - C 5.85905 1.25666 10.19128 -0.03949 0.01668 0.02292 -845.51527 127.36835 -312.81379 -0.00858 0.00000 0.00000 0.00000 - C 7.26872 1.27403 10.07497 -0.02748 0.04815 -0.01158 -467.98037 727.10187 -164.62132 0.02079 0.00000 0.00000 0.00000 - C 3.40263 2.37609 -0.21869 0.00501 0.04707 0.01029 473.81995 -640.25424 -418.02061 0.00240 0.00000 0.00000 0.00000 - C 6.25929 2.47548 -0.21089 -0.04042 -0.03906 0.02728 -397.17725 501.91167 -496.57081 -0.01478 0.00000 0.00000 0.00000 - C 4.13390 3.64022 -0.18523 -0.04210 -0.00315 0.00727 -772.61202 165.33207 529.87483 -0.00840 0.00000 0.00000 0.00000 - C 5.53110 3.70435 -0.14436 0.01108 -0.03535 -0.01636 -256.02436 236.45377 186.69591 0.00994 0.00000 0.00000 0.00000 - C 5.10510 2.49567 10.33721 0.05389 0.00351 -0.02700 551.06378 -274.54480 -487.14160 -0.01463 0.00000 0.00000 0.00000 - C -0.59049 2.53823 9.93327 0.01551 -0.00183 0.02444 84.81027 525.67006 199.76311 -0.03092 0.00000 0.00000 0.00000 - C 5.85291 3.74266 10.24615 -0.05913 -0.00350 0.01002 1139.53903 -831.43026 204.93019 0.01030 0.00000 0.00000 0.00000 - C 7.20346 3.80954 10.03998 0.04621 -0.05707 -0.00033 140.68923 -105.79340 13.61750 0.00683 0.00000 0.00000 0.00000 -32 -time= 198.000 (fs) Energy= -186.52321 (Hartree) Temperature= 398.664 (Given Temp.= 901.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.67859 -0.02613 -0.19698 -0.04345 -0.08073 0.00109 699.77790 355.09977 -87.04598 0.00498 0.00000 0.00000 0.00000 - C 1.97989 -0.09191 -0.13149 -0.02137 0.01627 -0.01878 -537.86834 -402.10945 -517.69269 0.00261 0.00000 0.00000 0.00000 - C -0.18842 1.12097 -0.23042 0.05551 0.09581 0.00870 -245.91111 -751.04464 -1148.28512 0.00975 0.00000 0.00000 0.00000 - C 1.27177 1.17241 -0.29819 -0.02614 -0.05553 0.03047 -131.43588 -247.73420 -511.61826 -0.01374 0.00000 0.00000 0.00000 - C 0.84986 0.03312 10.02822 0.03101 0.00684 0.02352 386.18038 -558.85743 1250.37365 -0.01732 0.00000 0.00000 0.00000 - C 3.71427 0.04026 10.38027 -0.01901 0.03196 -0.01239 230.76789 391.83951 -216.67598 -0.00049 0.00000 0.00000 0.00000 - C 1.61405 1.27290 10.12691 -0.06248 -0.00855 -0.01583 -76.30995 -438.04706 -96.68997 0.00970 0.00000 0.00000 0.00000 - C 2.99395 1.29923 10.22538 0.03283 -0.01795 0.01532 508.50280 390.94298 -643.06100 -0.00386 0.00000 0.00000 0.00000 - C 7.63740 2.41628 -0.08864 0.01896 -0.02519 -0.03283 -472.20146 189.74879 742.14719 0.00270 0.00000 0.00000 0.00000 - C 1.97314 2.34391 -0.19541 0.01652 0.04306 -0.00362 -495.58285 -472.51364 -250.62980 0.00724 0.00000 0.00000 0.00000 - C -0.13903 3.59888 -0.14386 -0.00523 0.03494 0.00347 -46.33059 -386.14715 278.71011 -0.00737 0.00000 0.00000 0.00000 - C 1.27574 3.59290 -0.11011 -0.00336 -0.00088 -0.01094 -541.06108 68.31640 567.67184 -0.00348 0.00000 0.00000 0.00000 - C 0.84543 2.48348 10.03380 0.02110 0.02710 0.00927 118.87034 267.08927 -821.51198 -0.00468 0.00000 0.00000 0.00000 - C 3.72351 2.52589 10.26885 -0.02343 -0.00918 0.01315 717.92052 -250.78877 143.65543 0.00699 0.00000 0.00000 0.00000 - C 1.59548 3.72425 10.20124 -0.04133 0.00257 -0.02775 441.88776 -389.02591 -89.83399 -0.00338 0.00000 0.00000 0.00000 - C 3.00335 3.75441 10.31084 0.00041 -0.01546 -0.00115 285.72845 65.58405 1066.50295 0.00773 0.00000 0.00000 0.00000 - C 3.36789 -0.07940 -0.13761 0.04314 0.02737 -0.00479 395.03376 406.75463 747.87220 -0.00576 0.00000 0.00000 0.00000 - C 6.22485 0.00249 -0.20353 0.02489 -0.02105 0.01816 -423.36986 713.73202 -54.52314 0.00383 0.00000 0.00000 0.00000 - C 4.11621 1.22005 -0.16956 -0.01596 -0.07975 0.00281 -569.23489 -368.95836 -881.11234 0.01377 0.00000 0.00000 0.00000 - C 5.51116 1.17693 -0.12216 0.02493 0.06737 -0.02377 131.18857 536.09931 502.89923 -0.00447 0.00000 0.00000 0.00000 - C 5.11332 0.04779 10.36811 0.03396 -0.00903 -0.02000 -54.89015 339.66372 1387.61966 0.00003 0.00000 0.00000 0.00000 - C -0.58132 0.08334 10.02625 0.03156 -0.01685 -0.00260 352.25672 205.12857 -809.48817 0.01173 0.00000 0.00000 0.00000 - C 5.84884 1.25864 10.18906 -0.02721 0.01346 0.02293 -1020.81144 198.42780 -221.58502 -0.00401 0.00000 0.00000 0.00000 - C 7.26284 1.28340 10.07282 -0.02101 0.03636 -0.01205 -588.39629 936.92792 -215.03187 0.01561 0.00000 0.00000 0.00000 - C 3.40764 2.37156 -0.22250 -0.00942 0.05264 0.01062 500.84574 -452.71476 -380.69406 0.00208 0.00000 0.00000 0.00000 - C 6.25358 2.47894 -0.21478 -0.03573 -0.03922 0.02971 -570.53386 345.89036 -389.56068 -0.01259 0.00000 0.00000 0.00000 - C 4.12432 3.64177 -0.17956 -0.02971 -0.00538 0.00660 -957.86089 154.37285 566.95369 -0.00820 0.00000 0.00000 0.00000 - C 5.52897 3.70527 -0.14315 0.00614 -0.02975 -0.01669 -213.22995 92.41028 120.96078 0.00866 0.00000 0.00000 0.00000 - C 5.11292 2.49304 10.33115 0.04697 0.00654 -0.02464 782.51401 -263.51375 -605.89126 -0.00938 0.00000 0.00000 0.00000 - C -0.58899 2.54348 9.93631 0.01503 -0.00599 0.02209 150.46126 524.88060 304.00463 -0.02672 0.00000 0.00000 0.00000 - C 5.86199 3.73410 10.24865 -0.06723 0.00718 0.01156 908.28009 -856.78514 249.21670 0.00645 0.00000 0.00000 0.00000 - C 7.20681 3.80609 10.04010 0.04905 -0.04906 -0.00104 334.81238 -344.66861 12.34325 0.01159 0.00000 0.00000 0.00000 -32 -time= 199.000 (fs) Energy= -186.52689 (Hartree) Temperature= 428.214 (Given Temp.= 900.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.68390 -0.02588 -0.19782 -0.05292 -0.08493 0.00104 531.02953 24.70233 -84.14801 0.00631 0.00000 0.00000 0.00000 - C 1.97352 -0.09533 -0.13754 -0.01177 0.01938 -0.01629 -636.59199 -341.41804 -605.33291 0.00066 0.00000 0.00000 0.00000 - C -0.18861 1.11733 -0.24175 0.05517 0.10282 0.01180 -18.74173 -364.76585 -1132.55348 0.01155 0.00000 0.00000 0.00000 - C 1.26934 1.16757 -0.30212 -0.02512 -0.05241 0.02890 -242.82312 -483.78145 -393.72243 -0.01083 0.00000 0.00000 0.00000 - C 0.85509 0.02771 10.04193 0.02571 0.01145 0.01784 522.42974 -540.27548 1370.71048 -0.01282 0.00000 0.00000 0.00000 - C 3.71583 0.04558 10.37754 -0.01840 0.02632 -0.00956 155.59240 532.14783 -272.30867 0.00264 0.00000 0.00000 0.00000 - C 1.61066 1.26808 10.12527 -0.05301 -0.00249 -0.01461 -338.28762 -481.52149 -164.51476 0.00602 0.00000 0.00000 0.00000 - C 3.00050 1.30246 10.21947 0.02350 -0.02032 0.01567 654.53287 323.03948 -590.73107 -0.00326 0.00000 0.00000 0.00000 - C 7.63339 2.41716 -0.08245 0.01886 -0.02766 -0.03621 -401.53837 88.05813 618.36620 -0.00237 0.00000 0.00000 0.00000 - C 1.96878 2.34090 -0.19812 0.02097 0.04407 -0.00273 -435.50281 -301.30381 -270.26794 0.00362 0.00000 0.00000 0.00000 - C -0.13972 3.59641 -0.14088 -0.00880 0.03616 0.00373 -68.94339 -247.29087 298.09457 -0.00475 0.00000 0.00000 0.00000 - C 1.27009 3.59355 -0.10479 0.00191 -0.00618 -0.01292 -564.74271 65.87429 532.08531 -0.00193 0.00000 0.00000 0.00000 - C 0.84752 2.48733 10.02582 0.02147 0.01946 0.01123 209.00709 384.92274 -797.58487 -0.00610 0.00000 0.00000 0.00000 - C 3.72984 2.52295 10.27086 -0.02409 -0.00242 0.01269 632.99799 -293.57028 200.99197 0.00579 0.00000 0.00000 0.00000 - C 1.59825 3.72040 10.19917 -0.03758 0.00313 -0.02480 277.37376 -385.22875 -207.28484 -0.00100 0.00000 0.00000 0.00000 - C 3.00627 3.75443 10.32165 0.00158 -0.01652 -0.00428 292.53214 2.27491 1080.67534 0.00374 0.00000 0.00000 0.00000 - C 3.37371 -0.07412 -0.13020 0.02635 0.02158 -0.00770 582.06889 528.20901 741.16550 -0.00579 0.00000 0.00000 0.00000 - C 6.22157 0.00887 -0.20333 0.02908 -0.02629 0.01888 -327.09963 638.67172 20.18471 0.00102 0.00000 0.00000 0.00000 - C 4.10975 1.21297 -0.17841 -0.00409 -0.07259 0.00627 -645.96773 -708.22426 -885.20192 0.01491 0.00000 0.00000 0.00000 - C 5.51354 1.18520 -0.11803 0.01625 0.06052 -0.02622 237.53009 826.70548 412.64557 -0.00410 0.00000 0.00000 0.00000 - C 5.11418 0.05087 10.38140 0.03441 -0.01651 -0.02381 85.80945 308.07227 1328.89237 -0.00481 0.00000 0.00000 0.00000 - C -0.57642 0.08472 10.01790 0.02338 -0.01182 0.00140 490.19776 138.51218 -834.87848 0.00550 0.00000 0.00000 0.00000 - C 5.83732 1.26122 10.18777 -0.01209 0.00927 0.02199 -1152.53150 258.11563 -129.95077 0.00107 0.00000 0.00000 0.00000 - C 7.25597 1.29445 10.07013 -0.01332 0.02185 -0.01220 -686.54621 1105.34214 -269.22670 0.00966 0.00000 0.00000 0.00000 - C 3.41234 2.36915 -0.22593 -0.02275 0.05393 0.01094 470.51869 -241.21840 -343.26154 0.00158 0.00000 0.00000 0.00000 - C 6.24628 2.48082 -0.21751 -0.02858 -0.03801 0.03155 -729.73243 188.46492 -272.65777 -0.00962 0.00000 0.00000 0.00000 - C 4.11333 3.64311 -0.17351 -0.01516 -0.00741 0.00571 -1098.87275 134.69465 604.50542 -0.00734 0.00000 0.00000 0.00000 - C 5.52706 3.70497 -0.14262 0.00025 -0.02306 -0.01647 -191.40220 -30.01800 53.43802 0.00706 0.00000 0.00000 0.00000 - C 5.12285 2.49063 10.32395 0.03513 0.01028 -0.02150 992.41545 -240.90910 -719.55522 -0.00348 0.00000 0.00000 0.00000 - C -0.58683 2.54857 9.94032 0.01450 -0.01029 0.01935 215.84038 509.27858 401.49135 -0.02095 0.00000 0.00000 0.00000 - C 5.86843 3.72568 10.25166 -0.06867 0.01713 0.01198 644.04925 -842.10643 301.79101 0.00239 0.00000 0.00000 0.00000 - C 7.21226 3.80054 10.04018 0.04779 -0.03854 -0.00106 545.39870 -555.45409 8.14354 0.01561 0.00000 0.00000 0.00000 -32 -time= 200.000 (fs) Energy= -186.53220 (Hartree) Temperature= 479.541 (Given Temp.= 899.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.68711 -0.02918 -0.19864 -0.05656 -0.07914 0.00089 321.68714 -329.82599 -81.76494 0.00652 0.00000 0.00000 0.00000 - C 1.96652 -0.09801 -0.14441 -0.00159 0.02114 -0.01321 -700.05830 -268.02926 -687.08184 -0.00137 0.00000 0.00000 0.00000 - C -0.18649 1.11789 -0.25283 0.04868 0.09899 0.01498 211.49938 56.93449 -1108.71316 0.01187 0.00000 0.00000 0.00000 - C 1.26581 1.16043 -0.30494 -0.02149 -0.04425 0.02701 -353.27077 -713.74537 -281.80705 -0.00712 0.00000 0.00000 0.00000 - C 0.86150 0.02267 10.05669 0.01835 0.01586 0.01143 641.64667 -504.49149 1475.94440 -0.00766 0.00000 0.00000 0.00000 - C 3.71665 0.05212 10.37436 -0.01590 0.01841 -0.00650 82.14058 654.13877 -318.47867 0.00568 0.00000 0.00000 0.00000 - C 1.60499 1.26306 10.12298 -0.03968 0.00431 -0.01283 -567.50490 -502.73307 -229.35092 0.00188 0.00000 0.00000 0.00000 - C 3.00817 1.30491 10.21408 0.01127 -0.02172 0.01564 767.48632 245.33983 -538.54899 -0.00247 0.00000 0.00000 0.00000 - C 7.63007 2.41690 -0.07765 0.01835 -0.02806 -0.03901 -331.68025 -25.59206 480.75207 -0.00717 0.00000 0.00000 0.00000 - C 1.96521 2.33966 -0.20099 0.02335 0.04191 -0.00190 -357.58321 -123.79574 -287.81090 -0.00020 0.00000 0.00000 0.00000 - C -0.14080 3.59539 -0.13768 -0.01298 0.03500 0.00384 -107.26084 -101.65334 320.30337 -0.00126 0.00000 0.00000 0.00000 - C 1.26440 3.59397 -0.09989 0.00737 -0.01025 -0.01482 -569.42425 41.54151 489.91227 -0.00014 0.00000 0.00000 0.00000 - C 0.85055 2.49208 10.01814 0.02028 0.01061 0.01282 303.47635 474.92165 -768.59247 -0.00736 0.00000 0.00000 0.00000 - C 3.73531 2.51985 10.27344 -0.02258 0.00429 0.01212 546.47004 -310.26045 258.47330 0.00435 0.00000 0.00000 0.00000 - C 1.59951 3.71659 10.19601 -0.03085 0.00383 -0.02101 126.46636 -380.77849 -315.69330 0.00148 0.00000 0.00000 0.00000 - C 3.00933 3.75377 10.33252 0.00161 -0.01640 -0.00765 305.72293 -66.74142 1086.92469 -0.00078 0.00000 0.00000 0.00000 - C 3.38076 -0.06782 -0.12294 0.00769 0.01384 -0.01061 705.30497 630.29450 725.49939 -0.00518 0.00000 0.00000 0.00000 - C 6.21945 0.01431 -0.20234 0.03123 -0.03022 0.01919 -212.85178 543.11032 99.49822 -0.00143 0.00000 0.00000 0.00000 - C 4.10298 1.20269 -0.18720 0.00772 -0.05830 0.00948 -677.54424 -1027.57200 -878.90297 0.01502 0.00000 0.00000 0.00000 - C 5.51665 1.19618 -0.11491 0.00690 0.04858 -0.02823 310.78467 1098.30504 312.20625 -0.00366 0.00000 0.00000 0.00000 - C 5.11649 0.05333 10.39399 0.03145 -0.02253 -0.02714 231.59099 245.95371 1259.06993 -0.00962 0.00000 0.00000 0.00000 - C -0.57043 0.08564 10.00942 0.01448 -0.00688 0.00555 598.92903 92.22985 -847.82406 -0.00110 0.00000 0.00000 0.00000 - C 5.82503 1.26425 10.18736 0.00520 0.00399 0.02019 -1228.90891 302.66858 -41.00190 0.00643 0.00000 0.00000 0.00000 - C 7.24839 1.30667 10.06686 -0.00500 0.00586 -0.01196 -757.62833 1221.48434 -326.33411 0.00323 0.00000 0.00000 0.00000 - C 3.41620 2.36894 -0.22898 -0.03396 0.05049 0.01121 385.95963 -21.13602 -305.31425 0.00075 0.00000 0.00000 0.00000 - C 6.23763 2.48116 -0.21898 -0.01942 -0.03516 0.03265 -865.58629 33.77385 -146.95598 -0.00592 0.00000 0.00000 0.00000 - C 4.10146 3.64418 -0.16710 0.00030 -0.00895 0.00464 -1186.90555 106.74698 641.86788 -0.00594 0.00000 0.00000 0.00000 - C 5.52511 3.70370 -0.14276 -0.00593 -0.01569 -0.01571 -194.65642 -127.07885 -14.31896 0.00522 0.00000 0.00000 0.00000 - C 5.13446 2.48859 10.31569 0.01895 0.01464 -0.01754 1161.55362 -203.31917 -825.64875 0.00294 0.00000 0.00000 0.00000 - C -0.58402 2.55335 9.94524 0.01408 -0.01483 0.01627 281.31369 477.70286 491.30020 -0.01391 0.00000 0.00000 0.00000 - C 5.87214 3.71778 10.25525 -0.06349 0.02639 0.01118 371.39833 -789.34620 358.57504 -0.00177 0.00000 0.00000 0.00000 - C 7.21984 3.79325 10.04022 0.04210 -0.02579 -0.00034 757.43333 -729.04733 3.81622 0.01869 0.00000 0.00000 0.00000 -32 -time= 201.000 (fs) Energy= -186.53666 (Hartree) Temperature= 540.764 (Given Temp.= 898.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.68805 -0.03588 -0.19944 -0.05476 -0.06399 0.00049 93.29239 -670.11904 -80.28896 0.00572 0.00000 0.00000 0.00000 - C 1.95927 -0.09987 -0.15202 0.00813 0.02123 -0.00961 -725.29717 -186.57161 -760.75924 -0.00342 0.00000 0.00000 0.00000 - C -0.18228 1.12263 -0.26359 0.03638 0.08513 0.01832 421.06322 473.16096 -1075.45401 0.01071 0.00000 0.00000 0.00000 - C 1.26128 1.15125 -0.30670 -0.01553 -0.03154 0.02480 -452.68326 -918.05343 -176.22014 -0.00269 0.00000 0.00000 0.00000 - C 0.86886 0.01816 10.07232 0.00931 0.01980 0.00453 735.57933 -451.44637 1562.93137 -0.00230 0.00000 0.00000 0.00000 - C 3.71683 0.05961 10.37082 -0.01170 0.00850 -0.00320 17.70357 748.62952 -354.24325 0.00845 0.00000 0.00000 0.00000 - C 1.59750 1.25808 10.12008 -0.02374 0.01154 -0.01064 -748.79991 -498.02976 -289.28565 -0.00232 0.00000 0.00000 0.00000 - C 3.01652 1.30652 10.20921 -0.00250 -0.02194 0.01526 835.09721 160.86733 -487.39944 -0.00154 0.00000 0.00000 0.00000 - C 7.62743 2.41547 -0.07435 0.01764 -0.02648 -0.04116 -263.59773 -143.81300 329.98906 -0.01154 0.00000 0.00000 0.00000 - C 1.96252 2.34014 -0.20403 0.02367 0.03698 -0.00107 -269.24624 48.48607 -303.49454 -0.00393 0.00000 0.00000 0.00000 - C -0.14244 3.59582 -0.13423 -0.01723 0.03145 0.00382 -164.47880 42.28878 344.81858 0.00292 0.00000 0.00000 0.00000 - C 1.25886 3.59397 -0.09548 0.01267 -0.01286 -0.01670 -553.64248 -0.30236 440.73110 0.00157 0.00000 0.00000 0.00000 - C 0.85452 2.49740 10.01078 0.01752 0.00098 0.01402 396.48432 531.99172 -735.35806 -0.00840 0.00000 0.00000 0.00000 - C 3.73997 2.51684 10.27660 -0.01947 0.01058 0.01136 466.40649 -300.51452 316.02870 0.00271 0.00000 0.00000 0.00000 - C 1.59952 3.71284 10.19189 -0.02169 0.00483 -0.01650 0.59111 -374.85261 -412.15713 0.00395 0.00000 0.00000 0.00000 - C 3.01254 3.75239 10.34335 0.00061 -0.01511 -0.01122 320.57802 -137.20993 1083.62870 -0.00560 0.00000 0.00000 0.00000 - C 3.38833 -0.06077 -0.11594 -0.01153 0.00382 -0.01340 756.26482 705.01474 700.20377 -0.00378 0.00000 0.00000 0.00000 - C 6.21857 0.01861 -0.20051 0.03126 -0.03266 0.01905 -87.65341 430.94031 182.46379 -0.00363 0.00000 0.00000 0.00000 - C 4.09635 1.18970 -0.19583 0.01887 -0.03694 0.01223 -663.18650 -1299.07775 -862.58742 0.01428 0.00000 0.00000 0.00000 - C 5.52013 1.20949 -0.11289 -0.00266 0.03150 -0.02968 347.96979 1330.97147 202.15056 -0.00304 0.00000 0.00000 0.00000 - C 5.12019 0.05491 10.40578 0.02567 -0.02687 -0.02998 369.52512 158.10899 1178.71051 -0.01423 0.00000 0.00000 0.00000 - C -0.56367 0.08630 10.00095 0.00567 -0.00277 0.00972 675.49191 65.87738 -847.16955 -0.00773 0.00000 0.00000 0.00000 - C 5.81263 1.26752 10.18778 0.02369 -0.00230 0.01771 -1239.72582 327.41424 42.42125 0.01182 0.00000 0.00000 0.00000 - C 7.24041 1.31945 10.06301 0.00351 -0.01047 -0.01134 -798.69445 1278.43651 -385.17422 -0.00337 0.00000 0.00000 0.00000 - C 3.41874 2.37084 -0.23165 -0.04251 0.04249 0.01135 253.93457 189.81583 -266.55004 -0.00051 0.00000 0.00000 0.00000 - C 6.22793 2.48004 -0.21912 -0.00865 -0.03024 0.03292 -969.89633 -112.64613 -14.14365 -0.00156 0.00000 0.00000 0.00000 - C 4.08929 3.64490 -0.16031 0.01560 -0.00985 0.00342 -1217.14516 72.09297 678.26739 -0.00424 0.00000 0.00000 0.00000 - C 5.52286 3.70174 -0.14357 -0.01167 -0.00809 -0.01440 -224.66064 -196.18857 -80.61049 0.00315 0.00000 0.00000 0.00000 - C 5.14718 2.48712 10.30648 -0.00048 0.01935 -0.01290 1271.76621 -147.38702 -921.11564 0.00969 0.00000 0.00000 0.00000 - C -0.58054 2.55763 9.95096 0.01402 -0.01966 0.01294 347.77216 428.26701 572.41752 -0.00603 0.00000 0.00000 0.00000 - C 5.87330 3.71079 10.25940 -0.05257 0.03489 0.00924 115.28394 -699.72710 414.85286 -0.00586 0.00000 0.00000 0.00000 - C 7.22938 3.78468 10.04025 0.03237 -0.01128 0.00102 953.90371 -856.42463 2.39628 0.02076 0.00000 0.00000 0.00000 -32 -time= 202.000 (fs) Energy= -186.53745 (Hartree) Temperature= 593.987 (Given Temp.= 897.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.68671 -0.04547 -0.20025 -0.04898 -0.04195 -0.00021 -133.71574 -958.83374 -80.70759 0.00425 0.00000 0.00000 0.00000 - C 1.95214 -0.10090 -0.16026 0.01676 0.01948 -0.00553 -712.99579 -103.08469 -824.04995 -0.00544 0.00000 0.00000 0.00000 - C -0.17642 1.13107 -0.27390 0.01986 0.06380 0.02174 586.43154 844.65803 -1030.99035 0.00845 0.00000 0.00000 0.00000 - C 1.25596 1.14047 -0.30748 -0.00768 -0.01528 0.02230 -531.46181 -1078.03664 -77.49157 0.00226 0.00000 0.00000 0.00000 - C 0.87683 0.01434 10.08860 -0.00090 0.02299 -0.00260 796.79029 -381.93556 1628.91229 0.00288 0.00000 0.00000 0.00000 - C 3.71652 0.06768 10.36703 -0.00615 -0.00306 0.00032 -30.86324 806.83208 -378.38124 0.01081 0.00000 0.00000 0.00000 - C 1.58879 1.25343 10.11666 -0.00647 0.01877 -0.00817 -870.94553 -464.60681 -342.70930 -0.00616 0.00000 0.00000 0.00000 - C 3.02502 1.30726 10.20483 -0.01651 -0.02077 0.01463 849.74520 73.63658 -438.07762 -0.00058 0.00000 0.00000 0.00000 - C 7.62546 2.41287 -0.07267 0.01676 -0.02307 -0.04246 -197.48055 -259.28248 167.12878 -0.01542 0.00000 0.00000 0.00000 - C 1.96074 2.34220 -0.20720 0.02221 0.02989 -0.00022 -177.98640 205.12220 -317.15550 -0.00733 0.00000 0.00000 0.00000 - C -0.14486 3.59757 -0.13052 -0.02077 0.02564 0.00366 -241.72117 175.53514 371.17806 0.00742 0.00000 0.00000 0.00000 - C 1.25369 3.59342 -0.09164 0.01732 -0.01378 -0.01849 -517.10438 -54.29424 383.86485 0.00291 0.00000 0.00000 0.00000 - C 0.85934 2.50292 10.00380 0.01334 -0.00904 0.01487 481.94764 552.10554 -698.71153 -0.00911 0.00000 0.00000 0.00000 - C 3.74396 2.51419 10.28033 -0.01548 0.01602 0.01030 398.73966 -265.17373 373.17881 0.00102 0.00000 0.00000 0.00000 - C 1.59862 3.70919 10.18695 -0.01081 0.00632 -0.01140 -90.39880 -365.85592 -493.86282 0.00628 0.00000 0.00000 0.00000 - C 3.01586 3.75035 10.35405 -0.00117 -0.01272 -0.01496 332.79419 -204.75470 1069.08460 -0.01044 0.00000 0.00000 0.00000 - C 3.39563 -0.05334 -0.10929 -0.03020 -0.00850 -0.01589 730.64748 742.25886 664.98822 -0.00158 0.00000 0.00000 0.00000 - C 6.21898 0.02168 -0.19783 0.02916 -0.03357 0.01840 40.91981 306.85795 267.85786 -0.00579 0.00000 0.00000 0.00000 - C 4.09031 1.17477 -0.20420 0.02909 -0.00966 0.01441 -603.95634 -1493.20460 -837.25512 0.01291 0.00000 0.00000 0.00000 - C 5.52360 1.22453 -0.11205 -0.01209 0.00969 -0.03044 347.27726 1503.22739 83.61228 -0.00213 0.00000 0.00000 0.00000 - C 5.12507 0.05541 10.41666 0.01787 -0.02931 -0.03239 488.40815 50.09492 1088.33088 -0.01844 0.00000 0.00000 0.00000 - C -0.55648 0.08687 9.99263 -0.00247 0.00014 0.01388 719.64186 56.24003 -831.93034 -0.01415 0.00000 0.00000 0.00000 - C 5.80085 1.27080 10.18896 0.04210 -0.00930 0.01471 -1177.61429 327.61135 117.96851 0.01690 0.00000 0.00000 0.00000 - C 7.23233 1.33218 10.05857 0.01185 -0.02614 -0.01029 -807.99278 1272.95729 -444.40073 -0.00985 0.00000 0.00000 0.00000 - C 3.41958 2.37458 -0.23392 -0.04817 0.03089 0.01133 83.18533 373.85990 -226.97908 -0.00218 0.00000 0.00000 0.00000 - C 6.21758 2.47761 -0.21789 0.00330 -0.02287 0.03228 -1035.37714 -242.94677 123.55105 0.00330 0.00000 0.00000 0.00000 - C 4.07741 3.64523 -0.15318 0.02965 -0.00985 0.00205 -1188.28451 32.91437 712.97652 -0.00249 0.00000 0.00000 0.00000 - C 5.52006 3.69938 -0.14500 -0.01641 -0.00081 -0.01252 -280.38032 -236.04143 -143.53680 0.00085 0.00000 0.00000 0.00000 - C 5.16026 2.48641 10.29645 -0.02150 0.02391 -0.00767 1308.04141 -70.62100 -1003.01408 0.01644 0.00000 0.00000 0.00000 - C -0.57637 2.56122 9.95740 0.01428 -0.02468 0.00935 417.09380 358.63222 643.88817 0.00217 0.00000 0.00000 0.00000 - C 5.87228 3.70504 10.26406 -0.03742 0.04246 0.00641 -101.85427 -574.34832 466.05189 -0.00965 0.00000 0.00000 0.00000 - C 7.24056 3.77539 10.04031 0.01961 0.00447 0.00288 1118.46947 -929.52324 6.68085 0.02188 0.00000 0.00000 0.00000 -32 -time= 203.000 (fs) Energy= -186.53250 (Hartree) Temperature= 621.223 (Given Temp.= 896.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.68327 -0.05714 -0.20109 -0.04101 -0.01639 -0.00106 -344.02543 -1166.98177 -84.30043 0.00259 0.00000 0.00000 0.00000 - C 1.94547 -0.10115 -0.16901 0.02386 0.01585 -0.00111 -666.18725 -24.64434 -874.66313 -0.00734 0.00000 0.00000 0.00000 - C -0.16952 1.14248 -0.28364 0.00131 0.03852 0.02502 689.34257 1140.83773 -973.85781 0.00561 0.00000 0.00000 0.00000 - C 1.25015 1.12869 -0.30734 0.00132 0.00320 0.01949 -581.35335 -1178.04530 13.60814 0.00743 0.00000 0.00000 0.00000 - C 0.88502 0.01136 10.10532 -0.01156 0.02526 -0.00973 819.41975 -297.99909 1671.99340 0.00750 0.00000 0.00000 0.00000 - C 3.71594 0.07588 10.36314 0.00013 -0.01566 0.00402 -57.74058 820.73913 -389.61917 0.01265 0.00000 0.00000 0.00000 - C 1.57952 1.24942 10.11277 0.01094 0.02550 -0.00555 -927.02305 -401.13404 -388.46695 -0.00930 0.00000 0.00000 0.00000 - C 3.03310 1.30714 10.20092 -0.02947 -0.01802 0.01386 808.54199 -11.21771 -391.16994 0.00028 0.00000 0.00000 0.00000 - C 7.62412 2.40922 -0.07273 0.01559 -0.01797 -0.04275 -133.59878 -364.87335 -5.84719 -0.01874 0.00000 0.00000 0.00000 - C 1.95983 2.34557 -0.21049 0.01929 0.02146 0.00070 -90.52004 337.53888 -328.63017 -0.01017 0.00000 0.00000 0.00000 - C -0.14823 3.60046 -0.12653 -0.02282 0.01773 0.00333 -337.02951 289.09712 398.82390 0.01179 0.00000 0.00000 0.00000 - C 1.24908 3.59228 -0.08846 0.02080 -0.01302 -0.02017 -461.45560 -114.03955 318.83368 0.00364 0.00000 0.00000 0.00000 - C 0.86488 2.50824 9.99720 0.00802 -0.01892 0.01540 553.99732 532.39050 -659.43906 -0.00940 0.00000 0.00000 0.00000 - C 3.74743 2.51212 10.28462 -0.01132 0.02019 0.00886 346.91847 -206.64639 428.78981 -0.00055 0.00000 0.00000 0.00000 - C 1.59723 3.70567 10.18137 0.00083 0.00836 -0.00597 -138.83804 -351.44939 -558.18760 0.00833 0.00000 0.00000 0.00000 - C 3.01925 3.74770 10.36446 -0.00355 -0.00942 -0.01873 338.90890 -265.04084 1041.63853 -0.01503 0.00000 0.00000 0.00000 - C 3.40191 -0.04603 -0.10309 -0.04720 -0.02265 -0.01789 627.95070 731.15510 620.22530 0.00122 0.00000 0.00000 0.00000 - C 6.22063 0.02344 -0.19429 0.02493 -0.03308 0.01725 164.82796 175.94280 354.05396 -0.00806 0.00000 0.00000 0.00000 - C 4.08529 1.15894 -0.21224 0.03806 0.02126 0.01593 -501.69797 -1583.36000 -804.50513 0.01117 0.00000 0.00000 0.00000 - C 5.52668 1.24046 -0.11247 -0.02113 -0.01589 -0.03040 307.99729 1593.81345 -41.59334 -0.00082 0.00000 0.00000 0.00000 - C 5.13087 0.05469 10.42654 0.00888 -0.02961 -0.03437 579.72377 -71.42873 988.27213 -0.02200 0.00000 0.00000 0.00000 - C -0.54915 0.08745 9.98462 -0.00958 0.00169 0.01797 733.12451 58.66881 -801.22416 -0.02007 0.00000 0.00000 0.00000 - C 5.79046 1.27379 10.19080 0.05908 -0.01625 0.01148 -1039.71760 299.36290 183.68560 0.02126 0.00000 0.00000 0.00000 - C 7.22448 1.34423 10.05354 0.01985 -0.04034 -0.00884 -784.99178 1205.29650 -502.41161 -0.01585 0.00000 0.00000 0.00000 - C 3.41841 2.37974 -0.23579 -0.05088 0.01714 0.01109 -116.52724 516.06811 -186.90872 -0.00413 0.00000 0.00000 0.00000 - C 6.20702 2.47413 -0.21525 0.01587 -0.01293 0.03072 -1055.84419 -347.13174 263.29901 0.00844 0.00000 0.00000 0.00000 - C 4.06638 3.64516 -0.14573 0.04157 -0.00893 0.00057 -1103.08522 -7.40029 745.22271 -0.00092 0.00000 0.00000 0.00000 - C 5.51647 3.69690 -0.14701 -0.01964 0.00575 -0.01013 -358.63866 -247.28208 -200.95221 -0.00170 0.00000 0.00000 0.00000 - C 5.17287 2.48669 10.28577 -0.04223 0.02754 -0.00218 1261.07514 27.51885 -1068.55275 0.02273 0.00000 0.00000 0.00000 - C -0.57146 2.56388 9.96444 0.01467 -0.02965 0.00569 490.96092 266.76933 704.50966 0.01016 0.00000 0.00000 0.00000 - C 5.86965 3.70089 10.26914 -0.01990 0.04868 0.00300 -262.50412 -414.96628 508.39781 -0.01284 0.00000 0.00000 0.00000 - C 7.25294 3.76597 10.04050 0.00527 0.02066 0.00499 1237.98914 -941.55831 18.97574 0.02214 0.00000 0.00000 0.00000 -32 -time= 204.000 (fs) Energy= -186.52151 (Hartree) Temperature= 611.937 (Given Temp.= 895.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.67798 -0.06992 -0.20201 -0.03234 0.00955 -0.00190 -528.99409 -1277.97561 -91.85874 0.00114 0.00000 0.00000 0.00000 - C 1.93958 -0.10074 -0.17812 0.02928 0.01059 0.00348 -589.73015 41.19161 -910.89102 -0.00899 0.00000 0.00000 0.00000 - C -0.16232 1.15592 -0.29267 -0.01705 0.01247 0.02786 719.68848 1344.01597 -903.67132 0.00268 0.00000 0.00000 0.00000 - C 1.24418 1.11662 -0.30638 0.01061 0.02242 0.01647 -596.71856 -1206.98053 96.06763 0.01241 0.00000 0.00000 0.00000 - C 0.89302 0.00933 10.12224 -0.02186 0.02641 -0.01675 800.25484 -202.43137 1691.16727 0.01122 0.00000 0.00000 0.00000 - C 3.71535 0.08373 10.35927 0.00656 -0.02853 0.00766 -59.26035 784.36326 -386.78540 0.01393 0.00000 0.00000 0.00000 - C 1.57038 1.24634 10.10851 0.02752 0.03113 -0.00286 -914.34552 -308.26634 -425.86388 -0.01150 0.00000 0.00000 0.00000 - C 3.04024 1.30627 10.19745 -0.04047 -0.01382 0.01305 713.61756 -87.49149 -346.98848 0.00081 0.00000 0.00000 0.00000 - C 7.62339 2.40469 -0.07459 0.01398 -0.01141 -0.04200 -72.80313 -453.66623 -186.03848 -0.02139 0.00000 0.00000 0.00000 - C 1.95971 2.34997 -0.21386 0.01516 0.01239 0.00170 -12.58832 439.99719 -337.59571 -0.01225 0.00000 0.00000 0.00000 - C -0.15268 3.60421 -0.12226 -0.02269 0.00817 0.00285 -445.21618 374.13110 427.11677 0.01557 0.00000 0.00000 0.00000 - C 1.24517 3.59055 -0.08600 0.02264 -0.01056 -0.02174 -390.52874 -172.95053 245.36320 0.00365 0.00000 0.00000 0.00000 - C 0.87096 2.51296 9.99102 0.00200 -0.02801 0.01571 607.67947 471.92252 -618.41568 -0.00916 0.00000 0.00000 0.00000 - C 3.75055 2.51083 10.28944 -0.00768 0.02276 0.00698 311.74718 -129.10349 481.43785 -0.00176 0.00000 0.00000 0.00000 - C 1.59583 3.70238 10.17534 0.01225 0.01107 -0.00038 -140.33363 -328.91753 -603.48806 0.00996 0.00000 0.00000 0.00000 - C 3.02262 3.74455 10.37446 -0.00617 -0.00535 -0.02248 336.17329 -314.23258 1000.21448 -0.01905 0.00000 0.00000 0.00000 - C 3.40643 -0.03941 -0.09742 -0.06139 -0.03727 -0.01942 451.88148 662.13420 567.20205 0.00421 0.00000 0.00000 0.00000 - C 6.22338 0.02387 -0.18990 0.01863 -0.03151 0.01552 275.70213 43.03493 439.34838 -0.01045 0.00000 0.00000 0.00000 - C 4.08169 1.14343 -0.21991 0.04509 0.05268 0.01680 -359.56221 -1550.86264 -766.49046 0.00919 0.00000 0.00000 0.00000 - C 5.52898 1.25631 -0.11418 -0.02951 -0.04361 -0.02955 230.14594 1584.28550 -171.08667 0.00091 0.00000 0.00000 0.00000 - C 5.13725 0.05271 10.43534 -0.00034 -0.02759 -0.03594 637.98744 -198.61462 879.11861 -0.02466 0.00000 0.00000 0.00000 - C -0.54195 0.08813 9.97708 -0.01535 0.00202 0.02194 719.17834 67.88521 -754.49429 -0.02519 0.00000 0.00000 0.00000 - C 5.78217 1.27621 10.19318 0.07314 -0.02203 0.00827 -828.48460 241.71943 238.55761 0.02449 0.00000 0.00000 0.00000 - C 7.21718 1.35502 10.04797 0.02740 -0.05257 -0.00705 -729.68530 1078.86304 -557.75583 -0.02097 0.00000 0.00000 0.00000 - C 3.41506 2.38581 -0.23726 -0.05059 0.00290 0.01061 -334.88683 606.79340 -147.01700 -0.00609 0.00000 0.00000 0.00000 - C 6.19675 2.46999 -0.21123 0.02845 -0.00067 0.02821 -1027.03290 -414.03964 402.01069 0.01353 0.00000 0.00000 0.00000 - C 4.05670 3.64471 -0.13799 0.05062 -0.00716 -0.00104 -967.79902 -45.27075 774.37599 0.00039 0.00000 0.00000 0.00000 - C 5.51193 3.69458 -0.14952 -0.02100 0.01106 -0.00725 -454.19176 -231.97488 -250.87472 -0.00448 0.00000 0.00000 0.00000 - C 5.18416 2.48813 10.27461 -0.06071 0.02936 0.00332 1128.70669 144.39841 -1116.25694 0.02801 0.00000 0.00000 0.00000 - C -0.56576 2.56540 9.97198 0.01485 -0.03402 0.00207 570.37755 151.56462 753.75457 0.01739 0.00000 0.00000 0.00000 - C 5.86609 3.69864 10.27454 -0.00187 0.05299 -0.00069 -355.69532 -225.03184 539.25685 -0.01518 0.00000 0.00000 0.00000 - C 7.26599 3.75709 10.04091 -0.00928 0.03616 0.00711 1304.71619 -888.49033 40.58073 0.02167 0.00000 0.00000 0.00000 -32 -time= 205.000 (fs) Energy= -186.50619 (Hartree) Temperature= 568.252 (Given Temp.= 894.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.67112 -0.08279 -0.20305 -0.02381 0.03345 -0.00250 -685.86892 -1287.45522 -103.51092 0.00021 0.00000 0.00000 0.00000 - C 1.93468 -0.09986 -0.18743 0.03290 0.00416 0.00807 -489.26538 87.42250 -931.73010 -0.01019 0.00000 0.00000 0.00000 - C -0.15557 1.17041 -0.30089 -0.03324 -0.01213 0.02995 675.84838 1448.86449 -821.48372 0.00000 0.00000 0.00000 0.00000 - C 1.23843 1.10503 -0.30469 0.01924 0.04088 0.01333 -575.18925 -1159.43577 169.13443 0.01674 0.00000 0.00000 0.00000 - C 0.90042 0.00834 10.13910 -0.03098 0.02645 -0.02357 739.26594 -98.98256 1686.29915 0.01378 0.00000 0.00000 0.00000 - C 3.71501 0.09067 10.35557 0.01238 -0.04064 0.01118 -33.91962 694.63992 -369.63431 0.01459 0.00000 0.00000 0.00000 - C 1.56204 1.24445 10.10397 0.04246 0.03510 -0.00013 -833.89085 -189.04936 -454.55693 -0.01257 0.00000 0.00000 0.00000 - C 3.04595 1.30478 10.19439 -0.04871 -0.00855 0.01233 570.82789 -149.15892 -305.56727 0.00080 0.00000 0.00000 0.00000 - C 7.62323 2.39949 -0.07830 0.01164 -0.00354 -0.04009 -16.69810 -519.39273 -370.35955 -0.02316 0.00000 0.00000 0.00000 - C 1.96021 2.35506 -0.21730 0.01002 0.00330 0.00282 50.84869 509.34208 -343.62023 -0.01340 0.00000 0.00000 0.00000 - C -0.15826 3.60844 -0.11770 -0.01999 -0.00239 0.00213 -558.18156 423.11460 455.68364 0.01833 0.00000 0.00000 0.00000 - C 1.24207 3.58831 -0.08437 0.02258 -0.00662 -0.02307 -310.26358 -224.17442 163.21620 0.00294 0.00000 0.00000 0.00000 - C 0.87735 2.51669 9.98525 -0.00412 -0.03559 0.01586 639.77577 372.23418 -576.31270 -0.00832 0.00000 0.00000 0.00000 - C 3.75346 2.51045 10.29473 -0.00502 0.02342 0.00469 291.51709 -38.20507 529.49899 -0.00236 0.00000 0.00000 0.00000 - C 1.59488 3.69943 10.16905 0.02247 0.01425 0.00507 -94.13209 -295.05784 -628.65545 0.01097 0.00000 0.00000 0.00000 - C 3.02585 3.74106 10.38391 -0.00875 -0.00076 -0.02608 323.27629 -348.99974 944.28164 -0.02220 0.00000 0.00000 0.00000 - C 3.40854 -0.03410 -0.09235 -0.07147 -0.05016 -0.02055 210.70793 530.81469 507.36152 0.00690 0.00000 0.00000 0.00000 - C 6.22703 0.02299 -0.18468 0.01037 -0.02916 0.01324 364.96107 -88.12228 521.77059 -0.01283 0.00000 0.00000 0.00000 - C 4.07986 1.12954 -0.22716 0.04916 0.08081 0.01714 -183.48118 -1389.17086 -725.56402 0.00693 0.00000 0.00000 0.00000 - C 5.53013 1.27093 -0.11720 -0.03666 -0.07126 -0.02797 114.73813 1462.07961 -302.38244 0.00309 0.00000 0.00000 0.00000 - C 5.14386 0.04948 10.44295 -0.00899 -0.02318 -0.03716 661.38973 -322.63655 761.75873 -0.02616 0.00000 0.00000 0.00000 - C -0.53513 0.08892 9.97016 -0.01980 0.00140 0.02573 682.46064 79.05163 -691.43795 -0.02919 0.00000 0.00000 0.00000 - C 5.77665 1.27779 10.19601 0.08297 -0.02549 0.00529 -552.41787 158.25815 282.60859 0.02630 0.00000 0.00000 0.00000 - C 7.21075 1.36401 10.04187 0.03438 -0.06237 -0.00492 -642.59244 899.25096 -609.24915 -0.02482 0.00000 0.00000 0.00000 - C 3.40945 2.39223 -0.23834 -0.04707 -0.01029 0.00999 -561.12162 642.63565 -108.09384 -0.00778 0.00000 0.00000 0.00000 - C 6.18728 2.46566 -0.20587 0.04017 0.01292 0.02493 -947.04631 -432.99568 536.47222 0.01809 0.00000 0.00000 0.00000 - C 4.04878 3.64393 -0.12999 0.05622 -0.00478 -0.00272 -792.08526 -77.23494 800.06070 0.00147 0.00000 0.00000 0.00000 - C 5.50633 3.69264 -0.15243 -0.02022 0.01487 -0.00396 -560.36168 -194.38751 -291.25371 -0.00735 0.00000 0.00000 0.00000 - C 5.19333 2.49087 10.26315 -0.07507 0.02866 0.00853 916.73979 273.77382 -1145.78143 0.03175 0.00000 0.00000 0.00000 - C -0.55921 2.56554 9.97990 0.01421 -0.03706 -0.00143 655.16511 14.06835 791.71218 0.02333 0.00000 0.00000 0.00000 - C 5.86232 3.69854 10.28011 0.01503 0.05471 -0.00441 -377.38351 -10.45502 557.27231 -0.01641 0.00000 0.00000 0.00000 - C 7.27915 3.74938 10.04163 -0.02253 0.04966 0.00904 1316.37680 -770.63615 72.06284 0.02053 0.00000 0.00000 0.00000 -32 -time= 206.000 (fs) Energy= -186.48986 (Hartree) Temperature= 505.408 (Given Temp.= 893.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.66297 -0.09480 -0.20423 -0.01558 0.05383 -0.00281 -815.33532 -1200.61654 -118.54157 -0.00010 0.00000 0.00000 0.00000 - C 1.93098 -0.09878 -0.19680 0.03473 -0.00265 0.01248 -370.97963 108.68488 -937.07503 -0.01071 0.00000 0.00000 0.00000 - C -0.14993 1.18500 -0.30819 -0.04580 -0.03421 0.03115 564.06485 1458.80487 -729.82539 -0.00222 0.00000 0.00000 0.00000 - C 1.23325 1.09467 -0.30237 0.02632 0.05735 0.01020 -518.21468 -1035.81384 232.46344 0.01994 0.00000 0.00000 0.00000 - C 0.90681 0.00843 10.15568 -0.03821 0.02548 -0.03013 639.70322 8.51203 1657.88337 0.01496 0.00000 0.00000 0.00000 - C 3.71518 0.09620 10.35219 0.01695 -0.05099 0.01436 16.92452 552.37414 -338.13405 0.01462 0.00000 0.00000 0.00000 - C 1.55514 1.24396 10.09922 0.05510 0.03682 0.00259 -689.80515 -48.84383 -474.41607 -0.01243 0.00000 0.00000 0.00000 - C 3.04984 1.30286 10.19173 -0.05365 -0.00280 0.01182 389.29343 -191.56273 -266.52001 0.00004 0.00000 0.00000 0.00000 - C 7.62355 2.39393 -0.08385 0.00841 0.00542 -0.03705 31.77574 -556.27264 -555.35295 -0.02378 0.00000 0.00000 0.00000 - C 1.96117 2.36051 -0.22076 0.00395 -0.00541 0.00401 95.31038 544.75189 -346.31884 -0.01343 0.00000 0.00000 0.00000 - C -0.16492 3.61274 -0.11287 -0.01475 -0.01311 0.00112 -666.11010 430.86693 483.81182 0.01974 0.00000 0.00000 0.00000 - C 1.23979 3.58570 -0.08364 0.02047 -0.00162 -0.02418 -228.00761 -261.60732 72.59099 0.00166 0.00000 0.00000 0.00000 - C 0.88385 2.51906 9.97992 -0.00971 -0.04093 0.01598 649.43773 237.66509 -533.76912 -0.00682 0.00000 0.00000 0.00000 - C 3.75629 2.51104 10.30045 -0.00362 0.02207 0.00197 282.65148 59.04309 571.55276 -0.00214 0.00000 0.00000 0.00000 - C 1.59485 3.69696 10.16271 0.03049 0.01772 0.01021 -3.19532 -247.35172 -633.89529 0.01123 0.00000 0.00000 0.00000 - C 3.02885 3.73739 10.39265 -0.01105 0.00415 -0.02940 300.00006 -366.95209 873.93106 -0.02418 0.00000 0.00000 0.00000 - C 3.40772 -0.03069 -0.08793 -0.07605 -0.05875 -0.02160 -82.10629 341.44598 441.92513 0.00876 0.00000 0.00000 0.00000 - C 6.23128 0.02084 -0.17868 0.00033 -0.02619 0.01044 424.19750 -214.94969 599.58979 -0.01487 0.00000 0.00000 0.00000 - C 4.08002 1.11847 -0.23400 0.04883 0.10199 0.01733 16.35042 -1106.68297 -683.93626 0.00426 0.00000 0.00000 0.00000 - C 5.52978 1.28316 -0.12153 -0.04171 -0.09587 -0.02577 -35.15600 1222.95696 -433.31085 0.00561 0.00000 0.00000 0.00000 - C 5.15038 0.04514 10.44932 -0.01652 -0.01637 -0.03801 651.37852 -434.11155 636.92892 -0.02634 0.00000 0.00000 0.00000 - C -0.52885 0.08980 9.96404 -0.02290 0.00009 0.02921 627.72498 88.30536 -612.11374 -0.03178 0.00000 0.00000 0.00000 - C 5.77439 1.27837 10.19918 0.08764 -0.02571 0.00268 -225.41457 57.31813 316.76157 0.02654 0.00000 0.00000 0.00000 - C 7.20551 1.37075 10.03532 0.04089 -0.06956 -0.00253 -524.55898 673.88786 -655.85147 -0.02709 0.00000 0.00000 0.00000 - C 3.40162 2.39850 -0.23904 -0.04000 -0.02142 0.00928 -783.48147 626.30895 -70.57962 -0.00886 0.00000 0.00000 0.00000 - C 6.17910 2.46170 -0.19923 0.04990 0.02596 0.02105 -817.40900 -396.72977 664.27283 0.02157 0.00000 0.00000 0.00000 - C 4.04290 3.64293 -0.12176 0.05795 -0.00220 -0.00453 -588.13354 -100.69399 822.27633 0.00248 0.00000 0.00000 0.00000 - C 5.49964 3.69124 -0.15564 -0.01712 0.01685 -0.00037 -669.34602 -139.82763 -320.37398 -0.01005 0.00000 0.00000 0.00000 - C 5.19971 2.49493 10.25157 -0.08390 0.02506 0.01336 638.53936 406.32381 -1158.23935 0.03353 0.00000 0.00000 0.00000 - C -0.55178 2.56412 9.98809 0.01218 -0.03794 -0.00476 742.86331 -141.81175 818.98157 0.02749 0.00000 0.00000 0.00000 - C 5.85902 3.70074 10.28573 0.02955 0.05317 -0.00803 -329.81699 220.09016 562.09705 -0.01643 0.00000 0.00000 0.00000 - C 7.29192 3.74344 10.04276 -0.03343 0.05971 0.01062 1276.85519 -593.51207 113.18695 0.01881 0.00000 0.00000 0.00000 -32 -time= 207.000 (fs) Energy= -186.47625 (Hartree) Temperature= 446.791 (Given Temp.= 892.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.65378 -0.10508 -0.20559 -0.00732 0.06975 -0.00269 -918.79109 -1028.27718 -135.96921 0.00016 0.00000 0.00000 0.00000 - C 1.92856 -0.09775 -0.20608 0.03468 -0.00909 0.01650 -241.16647 102.49480 -927.59696 -0.01030 0.00000 0.00000 0.00000 - C -0.14596 1.19881 -0.31450 -0.05381 -0.05336 0.03146 396.37899 1381.39032 -631.82041 -0.00395 0.00000 0.00000 0.00000 - C 1.22894 1.08626 -0.29950 0.03112 0.07078 0.00714 -430.73862 -840.97215 286.21839 0.02159 0.00000 0.00000 0.00000 - C 0.91189 0.00959 10.17175 -0.04283 0.02373 -0.03638 507.62143 116.68807 1606.78047 0.01460 0.00000 0.00000 0.00000 - C 3.71607 0.09982 10.34926 0.01969 -0.05843 0.01703 89.45488 362.18221 -293.06506 0.01398 0.00000 0.00000 0.00000 - C 1.55025 1.24500 10.09437 0.06498 0.03581 0.00529 -488.53319 104.65672 -485.41415 -0.01105 0.00000 0.00000 0.00000 - C 3.05164 1.30074 10.18944 -0.05494 0.00256 0.01163 180.33155 -212.24238 -228.88894 -0.00156 0.00000 0.00000 0.00000 - C 7.62423 2.38834 -0.09123 0.00409 0.01511 -0.03293 68.85990 -559.01115 -737.78481 -0.02290 0.00000 0.00000 0.00000 - C 1.96233 2.36598 -0.22422 -0.00302 -0.01346 0.00523 116.47084 547.00682 -345.40872 -0.01227 0.00000 0.00000 0.00000 - C -0.17252 3.61670 -0.10776 -0.00741 -0.02290 -0.00032 -759.18019 395.29277 510.78778 0.01963 0.00000 0.00000 0.00000 - C 1.23827 3.58289 -0.08391 0.01648 0.00409 -0.02495 -151.89779 -280.51040 -26.45357 -0.00006 0.00000 0.00000 0.00000 - C 0.89023 2.51982 9.97501 -0.01422 -0.04324 0.01613 638.36343 75.51129 -490.89510 -0.00465 0.00000 0.00000 0.00000 - C 3.75909 2.51259 10.30651 -0.00365 0.01874 -0.00104 280.42213 155.12939 606.15424 -0.00095 0.00000 0.00000 0.00000 - C 1.59611 3.69512 10.15651 0.03552 0.02108 0.01484 125.68186 -183.79977 -620.02134 0.01060 0.00000 0.00000 0.00000 - C 3.03152 3.73373 10.40054 -0.01289 0.00920 -0.03234 267.12973 -366.29255 789.76239 -0.02475 0.00000 0.00000 0.00000 - C 3.40364 -0.02960 -0.08422 -0.07404 -0.06099 -0.02293 -407.52260 108.68768 370.83753 0.00936 0.00000 0.00000 0.00000 - C 6.23573 0.01749 -0.17197 -0.01125 -0.02272 0.00720 445.20390 -335.61599 671.30045 -0.01623 0.00000 0.00000 0.00000 - C 4.08226 1.11121 -0.24043 0.04286 0.11349 0.01778 223.70570 -726.31849 -642.26796 0.00104 0.00000 0.00000 0.00000 - C 5.52765 1.29190 -0.12716 -0.04343 -0.11425 -0.02311 -213.17539 873.82666 -562.39022 0.00827 0.00000 0.00000 0.00000 - C 5.15649 0.03991 10.45438 -0.02248 -0.00733 -0.03845 611.58651 -523.35356 505.44112 -0.02507 0.00000 0.00000 0.00000 - C -0.52325 0.09073 9.95887 -0.02471 -0.00155 0.03229 559.86722 92.75664 -516.89444 -0.03268 0.00000 0.00000 0.00000 - C 5.77574 1.27788 10.20260 0.08672 -0.02239 0.00041 134.94676 -48.77324 342.61274 0.02519 0.00000 0.00000 0.00000 - C 7.20175 1.37486 10.02835 0.04680 -0.07390 0.00007 -375.74250 410.74118 -696.90366 -0.02763 0.00000 0.00000 0.00000 - C 3.39173 2.40414 -0.23939 -0.02924 -0.02978 0.00861 -988.77876 564.58270 -34.65635 -0.00909 0.00000 0.00000 0.00000 - C 6.17266 2.45864 -0.19139 0.05631 0.03607 0.01679 -644.01336 -305.19513 783.86517 0.02333 0.00000 0.00000 0.00000 - C 4.03920 3.64178 -0.11335 0.05554 0.00017 -0.00649 -370.09139 -114.62370 840.95342 0.00360 0.00000 0.00000 0.00000 - C 5.49191 3.69049 -0.15901 -0.01168 0.01695 0.00348 -772.57977 -75.01079 -336.80192 -0.01218 0.00000 0.00000 0.00000 - C 5.20284 2.50024 10.24001 -0.08620 0.01876 0.01781 313.13544 531.07479 -1155.24114 0.03309 0.00000 0.00000 0.00000 - C -0.54349 2.56103 9.99645 0.00830 -0.03594 -0.00786 828.67721 -308.83244 836.53526 0.02959 0.00000 0.00000 0.00000 - C 5.85682 3.70529 10.29127 0.04092 0.04784 -0.01147 -219.98834 455.13519 553.97707 -0.01526 0.00000 0.00000 0.00000 - C 7.30386 3.73976 10.04439 -0.04128 0.06512 0.01180 1194.36200 -368.32831 163.24796 0.01656 0.00000 0.00000 0.00000 -32 -time= 208.000 (fs) Energy= -186.46814 (Hartree) Temperature= 416.017 (Given Temp.= 891.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.64382 -0.11293 -0.20713 0.00149 0.08060 -0.00213 -996.23760 -784.58679 -154.30965 0.00076 0.00000 0.00000 0.00000 - C 1.92750 -0.09706 -0.21513 0.03247 -0.01425 0.02001 -106.28227 69.16549 -904.62221 -0.00881 0.00000 0.00000 0.00000 - C -0.14408 1.21106 -0.31981 -0.05687 -0.06967 0.03100 188.37182 1225.06405 -530.46930 -0.00528 0.00000 0.00000 0.00000 - C 1.22574 1.08042 -0.29620 0.03327 0.08040 0.00421 -320.54374 -583.44437 330.90172 0.02140 0.00000 0.00000 0.00000 - C 0.91541 0.01183 10.18708 -0.04452 0.02138 -0.04225 351.78496 223.20664 1533.71903 0.01263 0.00000 0.00000 0.00000 - C 3.71785 0.10115 10.34690 0.02019 -0.06215 0.01899 177.49765 132.81595 -235.76703 0.01265 0.00000 0.00000 0.00000 - C 1.54788 1.24762 10.08949 0.07173 0.03184 0.00797 -237.72559 261.76775 -487.60528 -0.00847 0.00000 0.00000 0.00000 - C 3.05121 1.29862 10.18753 -0.05234 0.00675 0.01185 -43.37822 -212.11581 -191.23907 -0.00399 0.00000 0.00000 0.00000 - C 7.62513 2.38311 -0.10038 -0.00133 0.02510 -0.02789 89.73734 -523.23274 -914.73140 -0.02031 0.00000 0.00000 0.00000 - C 1.96343 2.37116 -0.22762 -0.01081 -0.02061 0.00643 109.61387 517.62541 -340.78589 -0.00993 0.00000 0.00000 0.00000 - C -0.18080 3.61988 -0.10241 0.00128 -0.03060 -0.00224 -828.92767 318.19697 535.19654 0.01803 0.00000 0.00000 0.00000 - C 1.23737 3.58012 -0.08525 0.01095 0.01008 -0.02532 -89.66696 -277.32622 -133.62216 -0.00200 0.00000 0.00000 0.00000 - C 0.89634 2.51878 9.97053 -0.01719 -0.04193 0.01642 610.42663 -103.94389 -447.42022 -0.00188 0.00000 0.00000 0.00000 - C 3.76188 2.51502 10.31283 -0.00508 0.01363 -0.00436 279.19523 242.40219 632.31188 0.00128 0.00000 0.00000 0.00000 - C 1.59894 3.69408 10.15062 0.03701 0.02386 0.01886 282.64669 -103.71785 -588.53950 0.00900 0.00000 0.00000 0.00000 - C 3.03378 3.73027 10.40747 -0.01402 0.01415 -0.03474 226.05590 -345.80228 692.53805 -0.02376 0.00000 0.00000 0.00000 - C 3.39622 -0.03104 -0.08129 -0.06492 -0.05614 -0.02475 -741.93226 -144.35135 292.32248 0.00855 0.00000 0.00000 0.00000 - C 6.23993 0.01300 -0.16461 -0.02402 -0.01869 0.00360 420.07647 -448.88099 735.71407 -0.01651 0.00000 0.00000 0.00000 - C 4.08643 1.10839 -0.24642 0.03056 0.11425 0.01870 416.74184 -281.94729 -599.44777 -0.00273 0.00000 0.00000 0.00000 - C 5.52357 1.29623 -0.13405 -0.04044 -0.12347 -0.02017 -408.00517 433.72407 -688.85556 0.01076 0.00000 0.00000 0.00000 - C 5.16196 0.03410 10.45806 -0.02667 0.00359 -0.03849 547.27329 -580.86044 367.95176 -0.02237 0.00000 0.00000 0.00000 - C -0.51842 0.09164 9.95481 -0.02528 -0.00332 0.03489 483.45909 90.88117 -406.21281 -0.03169 0.00000 0.00000 0.00000 - C 5.78084 1.27642 10.20622 0.08019 -0.01586 -0.00155 509.43494 -146.13125 361.58942 0.02242 0.00000 0.00000 0.00000 - C 7.19979 1.37604 10.02103 0.05210 -0.07531 0.00285 -196.31004 118.23215 -731.93313 -0.02645 0.00000 0.00000 0.00000 - C 3.38010 2.40881 -0.23939 -0.01475 -0.03510 0.00809 -1162.68418 466.89653 0.01845 -0.00838 0.00000 0.00000 0.00000 - C 6.16828 2.45697 -0.18244 0.05819 0.04081 0.01222 -437.84465 -167.72338 894.59406 0.02287 0.00000 0.00000 0.00000 - C 4.03766 3.64058 -0.10480 0.04886 0.00202 -0.00867 -153.32221 -119.68259 855.87807 0.00493 0.00000 0.00000 0.00000 - C 5.48330 3.69042 -0.16240 -0.00389 0.01515 0.00750 -861.08505 -6.96284 -339.14930 -0.01335 0.00000 0.00000 0.00000 - C 5.20248 2.50662 10.22863 -0.08167 0.01054 0.02201 -36.40530 637.44676 -1138.22291 0.03036 0.00000 0.00000 0.00000 - C -0.53443 2.55627 10.00491 0.00241 -0.03084 -0.01076 905.80715 -476.80595 845.43351 0.02954 0.00000 0.00000 0.00000 - C 5.85625 3.71210 10.29660 0.04867 0.03849 -0.01476 -57.59043 680.96780 533.29717 -0.01311 0.00000 0.00000 0.00000 - C 7.31466 3.73865 10.04661 -0.04582 0.06516 0.01261 1079.81849 -110.87689 221.46698 0.01385 0.00000 0.00000 0.00000 -32 -time= 209.000 (fs) Energy= -186.46637 (Hartree) Temperature= 428.897 (Given Temp.= 890.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.63337 -0.11778 -0.20885 0.01117 0.08616 -0.00113 -1044.94843 -485.48186 -171.92738 0.00141 0.00000 0.00000 0.00000 - C 1.92776 -0.09694 -0.22382 0.02782 -0.01737 0.02293 25.83072 12.47071 -869.63014 -0.00630 0.00000 0.00000 0.00000 - C -0.14451 1.22103 -0.32409 -0.05516 -0.08315 0.02996 -42.80089 996.81204 -428.11278 -0.00641 0.00000 0.00000 0.00000 - C 1.22377 1.07768 -0.29253 0.03275 0.08554 0.00139 -196.86466 -274.07481 367.08025 0.01928 0.00000 0.00000 0.00000 - C 0.91723 0.01509 10.20147 -0.04300 0.01866 -0.04767 182.11051 326.40337 1439.01028 0.00905 0.00000 0.00000 0.00000 - C 3.72058 0.09991 10.34522 0.01825 -0.06157 0.02015 273.13013 -123.89266 -168.12930 0.01059 0.00000 0.00000 0.00000 - C 1.54842 1.25174 10.08469 0.07499 0.02489 0.01064 53.92813 411.53978 -480.71494 -0.00474 0.00000 0.00000 0.00000 - C 3.04853 1.29667 10.18601 -0.04579 0.00916 0.01251 -268.15030 -195.15886 -151.47905 -0.00713 0.00000 0.00000 0.00000 - C 7.62602 2.37865 -0.11121 -0.00762 0.03477 -0.02203 89.07838 -445.49417 -1083.82287 -0.01591 0.00000 0.00000 0.00000 - C 1.96413 2.37575 -0.23095 -0.01924 -0.02663 0.00756 69.78621 458.70306 -332.32927 -0.00648 0.00000 0.00000 0.00000 - C -0.18950 3.62194 -0.09685 0.01034 -0.03513 -0.00479 -869.29891 205.78870 555.24516 0.01510 0.00000 0.00000 0.00000 - C 1.23689 3.57762 -0.08773 0.00436 0.01581 -0.02525 -48.07272 -249.79919 -248.62954 -0.00399 0.00000 0.00000 0.00000 - C 0.90205 2.51590 9.96651 -0.01840 -0.03669 0.01690 571.18453 -287.80968 -402.39778 0.00134 0.00000 0.00000 0.00000 - C 3.76461 2.51815 10.31932 -0.00797 0.00709 -0.00783 273.06774 313.73559 648.71600 0.00444 0.00000 0.00000 0.00000 - C 1.60349 3.69400 10.14521 0.03464 0.02570 0.02214 455.57213 -8.05862 -540.97389 0.00642 0.00000 0.00000 0.00000 - C 3.03557 3.72723 10.41330 -0.01434 0.01880 -0.03655 179.03209 -304.77875 583.20409 -0.02113 0.00000 0.00000 0.00000 - C 3.38563 -0.03495 -0.07926 -0.04926 -0.04522 -0.02696 -1058.76741 -390.83485 203.29156 0.00653 0.00000 0.00000 0.00000 - C 6.24334 0.00747 -0.15670 -0.03732 -0.01411 -0.00030 341.29248 -553.10540 791.69595 -0.01547 0.00000 0.00000 0.00000 - C 4.09212 1.11027 -0.25195 0.01235 0.10512 0.02006 569.67567 187.89034 -553.14370 -0.00682 0.00000 0.00000 0.00000 - C 5.51754 1.29556 -0.14217 -0.03188 -0.12192 -0.01675 -602.36963 -66.89374 -812.65200 0.01279 0.00000 0.00000 0.00000 - C 5.16661 0.02812 10.46030 -0.02890 0.01587 -0.03812 464.26199 -597.69333 224.73778 -0.01832 0.00000 0.00000 0.00000 - C -0.51439 0.09246 9.95200 -0.02461 -0.00493 0.03691 402.81071 81.83928 -280.43431 -0.02867 0.00000 0.00000 0.00000 - C 5.78962 1.27420 10.20997 0.06846 -0.00710 -0.00334 878.35472 -221.58351 374.96183 0.01843 0.00000 0.00000 0.00000 - C 7.19993 1.37409 10.01342 0.05656 -0.07368 0.00581 14.21811 -195.19866 -760.31590 -0.02371 0.00000 0.00000 0.00000 - C 3.36720 2.41225 -0.23905 0.00299 -0.03741 0.00778 -1289.60036 343.59027 34.35809 -0.00684 0.00000 0.00000 0.00000 - C 6.16614 2.45693 -0.17248 0.05478 0.03867 0.00731 -214.79546 -3.60316 995.95780 0.01993 0.00000 0.00000 0.00000 - C 4.03812 3.63941 -0.09613 0.03807 0.00323 -0.01101 45.83748 -117.69933 866.35954 0.00641 0.00000 0.00000 0.00000 - C 5.47405 3.69099 -0.16566 0.00595 0.01156 0.01166 -925.19894 57.02850 -326.04900 -0.01324 0.00000 0.00000 0.00000 - C 5.19862 2.51379 10.21755 -0.07042 0.00147 0.02603 -385.39236 717.51276 -1107.66185 0.02554 0.00000 0.00000 0.00000 - C -0.52477 2.54992 10.01337 -0.00515 -0.02283 -0.01342 966.17459 -634.20604 846.45586 0.02739 0.00000 0.00000 0.00000 - C 5.85771 3.72092 10.30160 0.05264 0.02546 -0.01784 146.02622 882.19510 500.06097 -0.01031 0.00000 0.00000 0.00000 - C 7.32411 3.74025 10.04948 -0.04726 0.05971 0.01309 944.88754 159.85711 287.26855 0.01080 0.00000 0.00000 0.00000 -32 -time= 210.000 (fs) Energy= -186.46968 (Hartree) Temperature= 488.897 (Given Temp.= 889.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.62277 -0.11926 -0.21072 0.02169 0.08638 0.00038 -1059.94341 -147.63759 -186.99985 0.00179 0.00000 0.00000 0.00000 - C 1.92922 -0.09754 -0.23206 0.02039 -0.01800 0.02516 145.86011 -60.73257 -824.06666 -0.00297 0.00000 0.00000 0.00000 - C -0.14731 1.22805 -0.32735 -0.04950 -0.09348 0.02861 -280.24022 702.45141 -326.14337 -0.00758 0.00000 0.00000 0.00000 - C 1.22308 1.07842 -0.28858 0.02978 0.08579 -0.00137 -69.16437 73.76575 395.01969 0.01539 0.00000 0.00000 0.00000 - C 0.91733 0.01934 10.21469 -0.03833 0.01565 -0.05258 9.93388 425.41220 1322.24896 0.00399 0.00000 0.00000 0.00000 - C 3.72425 0.09597 10.34430 0.01402 -0.05661 0.02046 367.24332 -393.49064 -92.37563 0.00783 0.00000 0.00000 0.00000 - C 1.55218 1.25716 10.08004 0.07446 0.01525 0.01328 376.53011 542.18786 -464.18179 0.00005 0.00000 0.00000 0.00000 - C 3.04374 1.29499 10.18494 -0.03539 0.00953 0.01358 -479.18655 -167.84191 -107.27298 -0.01074 0.00000 0.00000 0.00000 - C 7.62664 2.37541 -0.12364 -0.01429 0.04318 -0.01562 61.98637 -324.10922 -1242.53267 -0.00987 0.00000 0.00000 0.00000 - C 1.96405 2.37947 -0.23415 -0.02786 -0.03125 0.00859 -7.95400 372.77329 -320.01020 -0.00211 0.00000 0.00000 0.00000 - C -0.19827 3.62262 -0.09117 0.01897 -0.03567 -0.00806 -877.33475 68.54659 568.11232 0.01121 0.00000 0.00000 0.00000 - C 1.23657 3.57565 -0.09144 -0.00275 0.02078 -0.02467 -32.35703 -197.42362 -371.02175 -0.00586 0.00000 0.00000 0.00000 - C 0.90732 2.51129 9.96296 -0.01785 -0.02757 0.01754 527.09070 -461.28472 -354.50803 0.00479 0.00000 0.00000 0.00000 - C 3.76717 2.52178 10.32586 -0.01219 -0.00042 -0.01129 255.52090 362.72995 654.23964 0.00827 0.00000 0.00000 0.00000 - C 1.60979 3.69501 10.14042 0.02839 0.02635 0.02465 630.40156 100.91519 -479.07474 0.00295 0.00000 0.00000 0.00000 - C 3.03686 3.72480 10.41793 -0.01367 0.02286 -0.03765 128.73496 -242.96019 462.51521 -0.01690 0.00000 0.00000 0.00000 - C 3.37231 -0.04102 -0.07825 -0.02841 -0.03048 -0.02921 -1331.92393 -606.79797 100.68813 0.00380 0.00000 0.00000 0.00000 - C 6.24537 0.00100 -0.14832 -0.05026 -0.00898 -0.00438 202.84722 -646.33201 837.87632 -0.01313 0.00000 0.00000 0.00000 - C 4.09869 1.11673 -0.25696 -0.01036 0.08841 0.02156 656.42818 646.78038 -500.82731 -0.01079 0.00000 0.00000 0.00000 - C 5.50980 1.28966 -0.15150 -0.01779 -0.10978 -0.01271 -774.20726 -590.06111 -932.66838 0.01415 0.00000 0.00000 0.00000 - C 5.17030 0.02246 10.46106 -0.02905 0.02870 -0.03730 369.05728 -565.92369 75.90916 -0.01312 0.00000 0.00000 0.00000 - C -0.51117 0.09312 9.95060 -0.02267 -0.00631 0.03827 322.15275 65.76942 -140.03730 -0.02362 0.00000 0.00000 0.00000 - C 5.80185 1.27155 10.21380 0.05231 0.00258 -0.00503 1222.53483 -265.10097 383.20416 0.01351 0.00000 0.00000 0.00000 - C 7.20249 1.36888 10.00561 0.05994 -0.06891 0.00888 255.97164 -520.66075 -781.10919 -0.01967 0.00000 0.00000 0.00000 - C 3.35366 2.41429 -0.23835 0.02308 -0.03688 0.00774 -1354.11191 204.89976 69.56335 -0.00474 0.00000 0.00000 0.00000 - C 6.16619 2.45854 -0.16161 0.04637 0.02977 0.00184 5.63664 160.85976 1086.79090 0.01464 0.00000 0.00000 0.00000 - C 4.04023 3.63830 -0.08742 0.02363 0.00376 -0.01351 210.74259 -110.99016 871.38511 0.00783 0.00000 0.00000 0.00000 - C 5.46449 3.69209 -0.16862 0.01739 0.00636 0.01585 -955.25534 109.68294 -295.91237 -0.01177 0.00000 0.00000 0.00000 - C 5.19154 2.52146 10.20692 -0.05313 -0.00731 0.02996 -708.34411 766.78853 -1063.15834 0.01899 0.00000 0.00000 0.00000 - C -0.51475 2.54223 10.02177 -0.01376 -0.01271 -0.01600 1002.14105 -769.41728 840.02173 0.02333 0.00000 0.00000 0.00000 - C 5.86150 3.73136 10.30614 0.05281 0.00962 -0.02077 378.94875 1043.47260 454.06855 -0.00721 0.00000 0.00000 0.00000 - C 7.33211 3.74449 10.05308 -0.04621 0.04929 0.01328 800.26006 423.72876 360.25734 0.00756 0.00000 0.00000 0.00000 -32 -time= 211.000 (fs) Energy= -186.47534 (Hartree) Temperature= 587.416 (Given Temp.= 888.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.61242 -0.11714 -0.21270 0.03238 0.08155 0.00237 -1035.13623 211.50737 -197.25679 0.00165 0.00000 0.00000 0.00000 - C 1.93164 -0.09896 -0.23976 0.01021 -0.01586 0.02667 242.22265 -141.39979 -769.34593 0.00086 0.00000 0.00000 0.00000 - C -0.15240 1.23154 -0.32960 -0.04107 -0.09987 0.02719 -509.34318 348.51064 -224.83973 -0.00899 0.00000 0.00000 0.00000 - C 1.22361 1.08287 -0.28443 0.02468 0.08086 -0.00405 53.51871 444.55224 414.48978 0.01012 0.00000 0.00000 0.00000 - C 0.91580 0.02454 10.22652 -0.03064 0.01239 -0.05690 -152.92322 519.41014 1182.54808 -0.00234 0.00000 0.00000 0.00000 - C 3.72876 0.08937 10.34419 0.00786 -0.04760 0.01996 450.57572 -660.16299 -10.92912 0.00446 0.00000 0.00000 0.00000 - C 1.55937 1.26358 10.07567 0.06976 0.00354 0.01587 718.34665 641.92154 -437.11950 0.00583 0.00000 0.00000 0.00000 - C 3.03713 1.29361 10.18438 -0.02142 0.00800 0.01499 -660.81216 -137.90590 -56.10388 -0.01447 0.00000 0.00000 0.00000 - C 7.62669 2.37381 -0.13752 -0.02057 0.04915 -0.00889 5.01769 -160.60021 -1388.58453 -0.00259 0.00000 0.00000 0.00000 - C 1.96277 2.38211 -0.23719 -0.03571 -0.03403 0.00953 -127.29386 263.29543 -303.75717 0.00288 0.00000 0.00000 0.00000 - C -0.20680 3.62183 -0.08547 0.02649 -0.03188 -0.01201 -852.45318 -79.26617 570.14024 0.00681 0.00000 0.00000 0.00000 - C 1.23611 3.57443 -0.09644 -0.00986 0.02450 -0.02360 -46.14430 -121.38121 -499.93101 -0.00751 0.00000 0.00000 0.00000 - C 0.91216 2.50520 9.95994 -0.01575 -0.01507 0.01834 484.65683 -608.38728 -302.26559 0.00816 0.00000 0.00000 0.00000 - C 3.76937 2.52562 10.33234 -0.01756 -0.00828 -0.01459 219.87102 384.12244 647.98308 0.01229 0.00000 0.00000 0.00000 - C 1.61771 3.69721 10.13638 0.01855 0.02577 0.02633 791.88558 219.82102 -404.46526 -0.00121 0.00000 0.00000 0.00000 - C 3.03764 3.72319 10.42124 -0.01193 0.02594 -0.03799 78.66311 -160.94995 331.50486 -0.01123 0.00000 0.00000 0.00000 - C 3.35693 -0.04878 -0.07843 -0.00429 -0.01458 -0.03099 -1538.28069 -775.64628 -17.41626 0.00097 0.00000 0.00000 0.00000 - C 6.24538 -0.00626 -0.13959 -0.06139 -0.00343 -0.00866 1.40447 -725.94890 872.82121 -0.00968 0.00000 0.00000 0.00000 - C 4.10523 1.12739 -0.26137 -0.03534 0.06705 0.02281 654.24054 1065.39177 -440.77553 -0.01414 0.00000 0.00000 0.00000 - C 5.50080 1.27870 -0.16196 0.00055 -0.08912 -0.00777 -899.57261 -1096.20473 -1046.45294 0.01475 0.00000 0.00000 0.00000 - C 5.17299 0.01767 10.46028 -0.02702 0.04105 -0.03604 268.72424 -479.63960 -78.33281 -0.00713 0.00000 0.00000 0.00000 - C -0.50871 0.09355 9.95075 -0.01930 -0.00741 0.03888 246.05723 43.06365 14.36781 -0.01668 0.00000 0.00000 0.00000 - C 5.81708 1.26884 10.21766 0.03283 0.01187 -0.00668 1523.95093 -271.02610 386.30786 0.00794 0.00000 0.00000 0.00000 - C 7.20777 1.36040 9.99768 0.06174 -0.06096 0.01203 528.10312 -847.98113 -793.11516 -0.01469 0.00000 0.00000 0.00000 - C 3.34024 2.41490 -0.23728 0.04378 -0.03392 0.00794 -1342.20687 60.66740 107.09470 -0.00248 0.00000 0.00000 0.00000 - C 6.16823 2.46152 -0.14997 0.03409 0.01586 -0.00436 203.86460 298.19088 1164.21329 0.00754 0.00000 0.00000 0.00000 - C 4.04348 3.63728 -0.07872 0.00659 0.00375 -0.01611 325.09082 -102.01581 869.51578 0.00887 0.00000 0.00000 0.00000 - C 5.45507 3.69353 -0.17109 0.02964 -0.00015 0.01995 -942.12557 143.86442 -247.12746 -0.00904 0.00000 0.00000 0.00000 - C 5.18174 2.52931 10.19689 -0.03087 -0.01497 0.03366 -980.29776 784.64078 -1003.25916 0.01131 0.00000 0.00000 0.00000 - C -0.50467 2.53350 10.03003 -0.02243 -0.00150 -0.01842 1007.56662 -872.86039 825.54477 0.01766 0.00000 0.00000 0.00000 - C 5.86778 3.74287 10.31009 0.04924 -0.00756 -0.02340 628.54745 1151.27548 394.54158 -0.00416 0.00000 0.00000 0.00000 - C 7.33866 3.75110 10.05748 -0.04334 0.03481 0.01321 654.28165 661.14123 440.00480 0.00426 0.00000 0.00000 0.00000 -32 -time= 212.000 (fs) Energy= -186.48031 (Hartree) Temperature= 708.606 (Given Temp.= 887.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.60276 -0.11140 -0.21470 0.04193 0.07214 0.00488 -966.15524 574.18908 -200.26762 0.00084 0.00000 0.00000 0.00000 - C 1.93466 -0.10114 -0.24683 -0.00252 -0.01107 0.02741 302.10329 -218.64130 -706.85703 0.00479 0.00000 0.00000 0.00000 - C -0.15959 1.23099 -0.33084 -0.03116 -0.10105 0.02582 -718.97949 -54.86840 -123.63617 -0.01074 0.00000 0.00000 0.00000 - C 1.22524 1.09106 -0.28018 0.01768 0.07061 -0.00667 162.59936 819.87716 425.05532 0.00403 0.00000 0.00000 0.00000 - C 0.91286 0.03061 10.23671 -0.02028 0.00881 -0.06055 -294.08895 607.20238 1018.76838 -0.00961 0.00000 0.00000 0.00000 - C 3.73390 0.08029 10.34492 0.00050 -0.03516 0.01872 514.37061 -907.79784 73.73626 0.00065 0.00000 0.00000 0.00000 - C 1.57001 1.27058 10.07169 0.06041 -0.00923 0.01818 1064.59577 700.09610 -398.49145 0.01244 0.00000 0.00000 0.00000 - C 3.02916 1.29248 10.18442 -0.00423 0.00506 0.01666 -796.63084 -112.96458 4.30444 -0.01792 0.00000 0.00000 0.00000 - C 7.62587 2.37419 -0.15272 -0.02555 0.05136 -0.00212 -82.51371 38.66463 -1519.53083 0.00532 0.00000 0.00000 0.00000 - C 1.95989 2.38346 -0.24002 -0.04156 -0.03446 0.01027 -288.39865 135.53307 -283.30644 0.00814 0.00000 0.00000 0.00000 - C -0.21476 3.61962 -0.07990 0.03253 -0.02385 -0.01657 -796.36581 -220.80678 557.13907 0.00239 0.00000 0.00000 0.00000 - C 1.23519 3.57418 -0.10278 -0.01648 0.02660 -0.02204 -91.36789 -24.82216 -634.19961 -0.00886 0.00000 0.00000 0.00000 - C 0.91666 2.49807 9.95750 -0.01249 -0.00024 0.01920 449.83771 -713.55102 -244.06208 0.01106 0.00000 0.00000 0.00000 - C 3.77096 2.52937 10.33863 -0.02368 -0.01594 -0.01755 159.58001 374.51615 629.15469 0.01594 0.00000 0.00000 0.00000 - C 1.62696 3.70066 10.13319 0.00568 0.02411 0.02720 924.23213 344.70013 -318.95094 -0.00579 0.00000 0.00000 0.00000 - C 3.03797 3.72258 10.42316 -0.00908 0.02765 -0.03747 32.96554 -60.89724 191.49945 -0.00437 0.00000 0.00000 0.00000 - C 3.34033 -0.05768 -0.07994 0.02101 0.00043 -0.03185 -1659.70894 -889.92357 -150.91807 -0.00137 0.00000 0.00000 0.00000 - C 6.24278 -0.01415 -0.13065 -0.06910 0.00237 -0.01302 -260.82972 -789.24518 894.42852 -0.00549 0.00000 0.00000 0.00000 - C 4.11070 1.14162 -0.26510 -0.05974 0.04360 0.02350 547.11244 1423.34777 -372.74571 -0.01639 0.00000 0.00000 0.00000 - C 5.49123 1.26320 -0.17346 0.02054 -0.06301 -0.00187 -957.51849 -1550.49395 -1149.69901 0.01449 0.00000 0.00000 0.00000 - C 5.17470 0.01430 10.45790 -0.02266 0.05156 -0.03438 171.28511 -336.37107 -237.50577 -0.00085 0.00000 0.00000 0.00000 - C -0.50691 0.09369 9.95256 -0.01444 -0.00836 0.03867 180.10194 14.31325 181.54759 -0.00812 0.00000 0.00000 0.00000 - C 5.83475 1.26646 10.22150 0.01136 0.01976 -0.00833 1766.38581 -238.44013 383.75143 0.00204 0.00000 0.00000 0.00000 - C 7.21605 1.34875 9.98973 0.06128 -0.04974 0.01529 827.35607 -1165.28775 -794.75572 -0.00912 0.00000 0.00000 0.00000 - C 3.32779 2.41410 -0.23580 0.06289 -0.02894 0.00836 -1245.07638 -80.21220 148.28180 -0.00038 0.00000 0.00000 0.00000 - C 6.17186 2.46538 -0.13773 0.01974 -0.00047 -0.01130 363.20460 385.95103 1223.73239 -0.00063 0.00000 0.00000 0.00000 - C 4.04723 3.63635 -0.07013 -0.01154 0.00340 -0.01870 375.06827 -92.81625 859.06582 0.00921 0.00000 0.00000 0.00000 - C 5.44629 3.69506 -0.17287 0.04151 -0.00767 0.02385 -878.58999 152.86782 -178.34705 -0.00534 0.00000 0.00000 0.00000 - C 5.16996 2.53704 10.18762 -0.00518 -0.02108 0.03701 -1177.87977 773.28416 -926.59249 0.00316 0.00000 0.00000 0.00000 - C -0.49488 2.52412 10.03805 -0.03011 0.00955 -0.02078 979.26753 -937.77906 802.28063 0.01080 0.00000 0.00000 0.00000 - C 5.87659 3.75483 10.31330 0.04197 -0.02419 -0.02558 881.09621 1196.16519 321.09517 -0.00136 0.00000 0.00000 0.00000 - C 7.34379 3.75964 10.06274 -0.03937 0.01740 0.01293 512.94149 854.21057 526.02507 0.00104 0.00000 0.00000 0.00000 -32 -time= 213.000 (fs) Energy= -186.48223 (Hartree) Temperature= 835.557 (Given Temp.= 886.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.59422 -0.10218 -0.21663 0.04865 0.05865 0.00791 -853.39924 922.32306 -193.08180 -0.00062 0.00000 0.00000 0.00000 - C 1.93778 -0.10395 -0.25321 -0.01696 -0.00409 0.02743 312.17543 -281.05967 -638.20824 0.00841 0.00000 0.00000 0.00000 - C -0.16861 1.22608 -0.33105 -0.02098 -0.09570 0.02457 -901.76954 -490.84133 -21.59593 -0.01274 0.00000 0.00000 0.00000 - C 1.22773 1.10285 -0.27592 0.00891 0.05512 -0.00918 249.43463 1178.38864 425.94329 -0.00216 0.00000 0.00000 0.00000 - C 0.90885 0.03748 10.24501 -0.00778 0.00478 -0.06328 -401.06126 686.71985 830.11978 -0.01743 0.00000 0.00000 0.00000 - C 3.73942 0.06909 10.34651 -0.00716 -0.02015 0.01691 551.96584 -1120.71145 158.98764 -0.00330 0.00000 0.00000 0.00000 - C 1.58397 1.27767 10.06821 0.04599 -0.02180 0.02007 1396.34426 708.86337 -348.10056 0.01965 0.00000 0.00000 0.00000 - C 3.02047 1.29149 10.18518 0.01573 0.00129 0.01848 -869.60847 -99.10840 75.97368 -0.02061 0.00000 0.00000 0.00000 - C 7.62389 2.37680 -0.16905 -0.02842 0.04870 0.00441 -197.47081 260.98628 -1633.20656 0.01316 0.00000 0.00000 0.00000 - C 1.95503 2.38344 -0.24261 -0.04387 -0.03190 0.01090 -486.00192 -2.52713 -258.77832 0.01326 0.00000 0.00000 0.00000 - C -0.22188 3.61624 -0.07465 0.03702 -0.01233 -0.02153 -712.07469 -338.00320 524.78941 -0.00159 0.00000 0.00000 0.00000 - C 1.23351 3.57506 -0.11050 -0.02221 0.02680 -0.01998 -168.12893 87.25696 -772.04134 -0.00987 0.00000 0.00000 0.00000 - C 0.92094 2.49043 9.95571 -0.00853 0.01565 0.02010 427.41592 -763.74013 -178.65707 0.01308 0.00000 0.00000 0.00000 - C 3.77166 2.53269 10.34461 -0.02982 -0.02278 -0.02006 69.32366 332.13872 597.54257 0.01863 0.00000 0.00000 0.00000 - C 1.63708 3.70537 10.13095 -0.00939 0.02161 0.02730 1012.23042 471.56449 -224.48842 -0.01042 0.00000 0.00000 0.00000 - C 3.03794 3.72311 10.42360 -0.00525 0.02762 -0.03610 -3.57891 53.18541 44.55449 0.00335 0.00000 0.00000 0.00000 - C 3.32349 -0.06717 -0.08291 0.04557 0.01336 -0.03154 -1684.19611 -949.38390 -297.42219 -0.00276 0.00000 0.00000 0.00000 - C 6.23703 -0.02248 -0.12164 -0.07159 0.00819 -0.01744 -574.32752 -833.48163 900.48073 -0.00094 0.00000 0.00000 0.00000 - C 4.11400 1.15870 -0.26807 -0.08045 0.01970 0.02358 329.33868 1707.90354 -297.81528 -0.01727 0.00000 0.00000 0.00000 - C 5.48187 1.24393 -0.18583 0.03894 -0.03458 0.00477 -935.62378 -1926.82814 -1236.80351 0.01324 0.00000 0.00000 0.00000 - C 5.17556 0.01291 10.45390 -0.01591 0.05902 -0.03237 86.17433 -139.00490 -400.78819 0.00514 0.00000 0.00000 0.00000 - C -0.50560 0.09349 9.95616 -0.00797 -0.00943 0.03758 130.77704 -20.43695 359.54356 0.00167 0.00000 0.00000 0.00000 - C 5.85412 1.26475 10.22525 -0.01040 0.02561 -0.01009 1936.71074 -170.37234 374.66443 -0.00395 0.00000 0.00000 0.00000 - C 7.22751 1.33417 9.98189 0.05771 -0.03523 0.01865 1146.46537 -1458.32508 -784.02372 -0.00329 0.00000 0.00000 0.00000 - C 3.31717 2.41200 -0.23385 0.07779 -0.02227 0.00886 -1061.86892 -209.49423 194.38241 0.00133 0.00000 0.00000 0.00000 - C 6.17659 2.46949 -0.12514 0.00508 -0.01668 -0.01879 472.68615 410.52198 1259.82562 -0.00902 0.00000 0.00000 0.00000 - C 4.05075 3.63550 -0.06175 -0.02881 0.00285 -0.02125 351.57508 -84.64572 838.38178 0.00863 0.00000 0.00000 0.00000 - C 5.43867 3.69636 -0.17376 0.05152 -0.01586 0.02743 -761.56581 130.59202 -88.53944 -0.00106 0.00000 0.00000 0.00000 - C 5.15715 2.54440 10.17930 0.02197 -0.02553 0.03976 -1281.18485 736.40825 -832.02541 -0.00485 0.00000 0.00000 0.00000 - C -0.48570 2.51451 10.04574 -0.03586 0.01947 -0.02299 917.97221 -961.53573 768.78348 0.00320 0.00000 0.00000 0.00000 - C 5.88781 3.76658 10.31564 0.03113 -0.03842 -0.02709 1121.35245 1175.13379 233.91761 0.00112 0.00000 0.00000 0.00000 - C 7.34758 3.76952 10.06892 -0.03473 -0.00170 0.01239 379.91853 987.51358 617.68549 -0.00199 0.00000 0.00000 0.00000 -32 -time= 214.000 (fs) Energy= -186.47977 (Hartree) Temperature= 954.765 (Given Temp.= 885.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.58718 -0.08980 -0.21836 0.05105 0.04143 0.01145 -704.59283 1237.36459 -172.59810 -0.00253 0.00000 0.00000 0.00000 - C 1.94040 -0.10714 -0.25886 -0.03188 0.00447 0.02680 261.31746 -318.09925 -565.13484 0.01134 0.00000 0.00000 0.00000 - C -0.17915 1.21674 -0.33023 -0.01124 -0.08268 0.02329 -1054.19774 -934.39413 82.11134 -0.01470 0.00000 0.00000 0.00000 - C 1.23078 1.11781 -0.27176 -0.00155 0.03461 -0.01153 304.88775 1496.13159 416.38004 -0.00771 0.00000 0.00000 0.00000 - C 0.90423 0.04503 10.25118 0.00625 0.00023 -0.06494 -462.20132 754.93167 617.17434 -0.02532 0.00000 0.00000 0.00000 - C 3.74502 0.05624 10.34894 -0.01409 -0.00340 0.01462 559.70679 -1284.80999 242.44928 -0.00702 0.00000 0.00000 0.00000 - C 1.60088 1.28432 10.06534 0.02626 -0.03280 0.02124 1690.20108 664.86178 -286.36470 0.02711 0.00000 0.00000 0.00000 - C 3.01184 1.29048 10.18678 0.03780 -0.00270 0.02036 -862.76237 -100.49529 160.40718 -0.02208 0.00000 0.00000 0.00000 - C 7.62056 2.38168 -0.18633 -0.02862 0.04079 0.01058 -332.76984 487.49250 -1727.81703 0.02018 0.00000 0.00000 0.00000 - C 1.94796 2.38204 -0.24491 -0.04136 -0.02581 0.01133 -707.45998 -139.17345 -230.05795 0.01782 0.00000 0.00000 0.00000 - C -0.22791 3.61210 -0.06996 0.03987 0.00162 -0.02662 -603.18565 -414.23584 469.23845 -0.00482 0.00000 0.00000 0.00000 - C 1.23076 3.57714 -0.11961 -0.02668 0.02513 -0.01753 -274.84146 207.99727 -911.11035 -0.01049 0.00000 0.00000 0.00000 - C 0.92514 2.48293 9.95466 -0.00429 0.03102 0.02100 420.66391 -749.86830 -105.01003 0.01387 0.00000 0.00000 0.00000 - C 3.77112 2.53527 10.35014 -0.03495 -0.02831 -0.02207 -53.42641 257.78829 553.33267 0.01979 0.00000 0.00000 0.00000 - C 1.64750 3.71134 10.12971 -0.02564 0.01854 0.02667 1042.44369 596.82244 -123.19860 -0.01472 0.00000 0.00000 0.00000 - C 3.03767 3.72486 10.42253 -0.00077 0.02546 -0.03393 -26.29405 175.04304 -106.70603 0.01152 0.00000 0.00000 0.00000 - C 3.30743 -0.07675 -0.08744 0.06764 0.02409 -0.03012 -1606.31155 -958.21194 -452.95452 -0.00306 0.00000 0.00000 0.00000 - C 6.22783 -0.03105 -0.11276 -0.06757 0.01380 -0.02189 -920.50339 -856.38838 888.55426 0.00363 0.00000 0.00000 0.00000 - C 4.11408 1.17781 -0.27025 -0.09414 -0.00393 0.02319 8.04155 1910.93482 -217.56932 -0.01686 0.00000 0.00000 0.00000 - C 5.47353 1.22184 -0.19885 0.05218 -0.00618 0.01165 -834.06931 -2208.72345 -1302.31363 0.01092 0.00000 0.00000 0.00000 - C 5.17580 0.01395 10.44823 -0.00691 0.06234 -0.03005 24.10198 103.82109 -567.06472 0.01031 0.00000 0.00000 0.00000 - C -0.50454 0.09286 9.96161 0.00021 -0.01110 0.03568 105.80400 -62.21825 545.41310 0.01219 0.00000 0.00000 0.00000 - C 5.87438 1.26403 10.22882 -0.03086 0.02929 -0.01200 2026.85873 -72.64324 357.60511 -0.00982 0.00000 0.00000 0.00000 - C 7.24224 1.31706 9.97431 0.05022 -0.01745 0.02213 1473.09235 -1710.43325 -758.65755 0.00243 0.00000 0.00000 0.00000 - C 3.30914 2.40881 -0.23139 0.08611 -0.01409 0.00937 -802.89102 -319.35117 245.88742 0.00257 0.00000 0.00000 0.00000 - C 6.18186 2.47316 -0.11247 -0.00850 -0.03103 -0.02653 527.28174 367.69265 1267.08708 -0.01670 0.00000 0.00000 0.00000 - C 4.05327 3.63472 -0.05369 -0.04315 0.00212 -0.02377 252.78861 -78.32087 805.84697 0.00708 0.00000 0.00000 0.00000 - C 5.43273 3.69708 -0.17353 0.05802 -0.02432 0.03058 -594.06951 71.81487 22.74573 0.00334 0.00000 0.00000 0.00000 - C 5.14439 2.55119 10.17211 0.04841 -0.02854 0.04183 -1276.26487 678.39802 -719.66415 -0.01227 0.00000 0.00000 0.00000 - C -0.47742 2.50506 10.05298 -0.03900 0.02757 -0.02500 828.38799 -945.06836 723.94339 -0.00457 0.00000 0.00000 0.00000 - C 5.90113 3.77751 10.31698 0.01683 -0.04875 -0.02777 1332.51392 1092.44793 134.34999 0.00335 0.00000 0.00000 0.00000 - C 7.35016 3.78001 10.07606 -0.02964 -0.02138 0.01155 257.74974 1048.89260 713.69519 -0.00477 0.00000 0.00000 0.00000 -32 -time= 215.000 (fs) Energy= -186.47239 (Hartree) Temperature= 1056.802 (Given Temp.= 884.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.58183 -0.07481 -0.21971 0.04819 0.02076 0.01545 -534.81306 1499.84939 -135.46889 -0.00446 0.00000 0.00000 0.00000 - C 1.94183 -0.11034 -0.26375 -0.04546 0.01372 0.02570 142.95857 -320.91313 -489.42745 0.01328 0.00000 0.00000 0.00000 - C -0.19090 1.20321 -0.32836 -0.00203 -0.06149 0.02167 -1174.95047 -1352.42996 187.43808 -0.01610 0.00000 0.00000 0.00000 - C 1.23397 1.13528 -0.26780 -0.01342 0.00959 -0.01363 319.26674 1747.27596 395.83677 -0.01195 0.00000 0.00000 0.00000 - C 0.89955 0.05311 10.25500 0.02101 -0.00488 -0.06529 -467.32743 807.93489 382.01864 -0.03273 0.00000 0.00000 0.00000 - C 3.75040 0.04236 10.35216 -0.01924 0.01438 0.01198 538.04360 -1387.92138 321.73914 -0.01012 0.00000 0.00000 0.00000 - C 1.62007 1.29002 10.06319 0.00142 -0.04103 0.02147 1919.00823 570.41075 -215.20487 0.03435 0.00000 0.00000 0.00000 - C 3.00423 1.28929 10.18937 0.06111 -0.00653 0.02225 -760.54670 -118.98909 258.58541 -0.02201 0.00000 0.00000 0.00000 - C 7.61578 2.38863 -0.20435 -0.02616 0.02816 0.01633 -478.13174 695.57259 -1801.59859 0.02565 0.00000 0.00000 0.00000 - C 1.93862 2.37945 -0.24688 -0.03334 -0.01583 0.01158 -933.13731 -259.17023 -197.40585 0.02147 0.00000 0.00000 0.00000 - C -0.23265 3.60774 -0.06608 0.04100 0.01643 -0.03147 -474.25562 -435.87815 387.79343 -0.00731 0.00000 0.00000 0.00000 - C 1.22668 3.58043 -0.13010 -0.02962 0.02171 -0.01467 -407.91815 329.79810 -1048.82035 -0.01063 0.00000 0.00000 0.00000 - C 0.92946 2.47624 9.95444 -0.00002 0.04450 0.02194 431.32277 -668.90000 -22.35235 0.01323 0.00000 0.00000 0.00000 - C 3.76906 2.53681 10.35511 -0.03770 -0.03218 -0.02369 -206.57238 154.45159 497.14380 0.01904 0.00000 0.00000 0.00000 - C 1.65755 3.71851 10.12954 -0.04189 0.01514 0.02538 1004.65573 717.27598 -17.57958 -0.01838 0.00000 0.00000 0.00000 - C 3.03736 3.72782 10.41994 0.00387 0.02093 -0.03106 -31.38210 296.01863 -259.10903 0.01970 0.00000 0.00000 0.00000 - C 3.29315 -0.08596 -0.09357 0.08545 0.03297 -0.02783 -1427.72702 -921.23448 -612.94832 -0.00249 0.00000 0.00000 0.00000 - C 6.21510 -0.03961 -0.10419 -0.05667 0.01901 -0.02627 -1272.96703 -856.41554 856.23335 0.00799 0.00000 0.00000 0.00000 - C 4.11014 1.19807 -0.27158 -0.09792 -0.02755 0.02235 -394.03173 2025.83076 -133.30786 -0.01553 0.00000 0.00000 0.00000 - C 5.46685 1.19797 -0.21227 0.05726 0.02101 0.01835 -668.39828 -2387.42733 -1342.21464 0.00761 0.00000 0.00000 0.00000 - C 5.17576 0.01773 10.44088 0.00381 0.06110 -0.02743 -3.77842 377.60506 -734.62820 0.01424 0.00000 0.00000 0.00000 - C -0.50340 0.09172 9.96897 0.00985 -0.01394 0.03303 113.98222 -113.97174 735.68132 0.02302 0.00000 0.00000 0.00000 - C 5.89473 1.26450 10.23213 -0.04856 0.03086 -0.01420 2034.57785 47.60385 330.99587 -0.01534 0.00000 0.00000 0.00000 - C 7.26013 1.29803 9.96715 0.03807 0.00348 0.02564 1789.42184 -1902.99019 -716.24033 0.00765 0.00000 0.00000 0.00000 - C 3.30424 2.40479 -0.22836 0.08618 -0.00437 0.00985 -489.92852 -401.62260 302.96235 0.00352 0.00000 0.00000 0.00000 - C 6.18714 2.47577 -0.10006 -0.02017 -0.04264 -0.03416 527.28474 260.32729 1241.00049 -0.02302 0.00000 0.00000 0.00000 - C 4.05413 3.63397 -0.04609 -0.05269 0.00128 -0.02630 85.65796 -74.63604 759.80642 0.00462 0.00000 0.00000 0.00000 - C 5.42886 3.69681 -0.17198 0.05955 -0.03276 0.03325 -386.88422 -27.25707 155.17114 0.00737 0.00000 0.00000 0.00000 - C 5.13281 2.55722 10.16620 0.07189 -0.03038 0.04319 -1157.17279 603.11044 -590.29942 -0.01883 0.00000 0.00000 0.00000 - C -0.47023 2.49613 10.05965 -0.03924 0.03354 -0.02678 718.66648 -892.31289 666.96296 -0.01202 0.00000 0.00000 0.00000 - C 5.91609 3.78710 10.31723 -0.00053 -0.05442 -0.02747 1496.33167 959.26496 24.88935 0.00548 0.00000 0.00000 0.00000 - C 7.35165 3.79030 10.08418 -0.02398 -0.04058 0.01040 148.74458 1029.73963 812.34720 -0.00730 0.00000 0.00000 0.00000 -32 -time= 216.000 (fs) Energy= -186.45992 (Hartree) Temperature= 1134.552 (Given Temp.= 883.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.57818 -0.05791 -0.22049 0.03980 -0.00347 0.01973 -364.85252 1689.52308 -78.49503 -0.00592 0.00000 0.00000 0.00000 - C 1.94141 -0.11318 -0.26788 -0.05554 0.02291 0.02438 -41.68729 -283.86382 -412.48152 0.01401 0.00000 0.00000 0.00000 - C -0.20353 1.18615 -0.32543 0.00725 -0.03243 0.01933 -1262.72164 -1706.26924 292.70461 -0.01629 0.00000 0.00000 0.00000 - C 1.23681 1.15434 -0.26416 -0.02636 -0.01916 -0.01530 283.40886 1905.87420 364.30737 -0.01448 0.00000 0.00000 0.00000 - C 0.89546 0.06152 10.25629 0.03566 -0.01040 -0.06426 -409.01674 841.48215 128.75759 -0.03904 0.00000 0.00000 0.00000 - C 3.75532 0.02816 10.35610 -0.02169 0.03248 0.00915 492.03925 -1419.88900 394.65700 -0.01239 0.00000 0.00000 0.00000 - C 1.64061 1.29435 10.06181 -0.02716 -0.04556 0.02061 2054.26788 433.46169 -137.87466 0.04080 0.00000 0.00000 0.00000 - C 2.99873 1.28774 10.19308 0.08415 -0.00992 0.02404 -550.57412 -154.89621 371.12238 -0.02032 0.00000 0.00000 0.00000 - C 7.60956 2.39726 -0.22288 -0.02151 0.01229 0.02182 -622.12858 862.76325 -1853.01844 0.02898 0.00000 0.00000 0.00000 - C 1.92724 2.37601 -0.24849 -0.02002 -0.00194 0.01163 -1138.44377 -344.26520 -161.13030 0.02387 0.00000 0.00000 0.00000 - C -0.23596 3.60379 -0.06329 0.04031 0.03051 -0.03584 -330.97197 -394.98736 279.47529 -0.00932 0.00000 0.00000 0.00000 - C 1.22106 3.58488 -0.14192 -0.03085 0.01702 -0.01145 -561.98900 444.78061 -1182.07752 -0.01016 0.00000 0.00000 0.00000 - C 0.93406 2.47101 9.95514 0.00398 0.05499 0.02288 460.26889 -523.76103 69.97184 0.01114 0.00000 0.00000 0.00000 - C 3.76524 2.53709 10.35941 -0.03678 -0.03408 -0.02499 -381.61948 27.33476 429.43938 0.01614 0.00000 0.00000 0.00000 - C 1.66648 3.72682 10.13044 -0.05673 0.01146 0.02359 893.25993 830.25366 89.78089 -0.02119 0.00000 0.00000 0.00000 - C 3.03719 3.73187 10.41585 0.00789 0.01401 -0.02773 -16.96774 405.38226 -409.24574 0.02740 0.00000 0.00000 0.00000 - C 3.28157 -0.09439 -0.10130 0.09699 0.04054 -0.02502 -1158.67354 -842.33960 -773.10194 -0.00154 0.00000 0.00000 0.00000 - C 6.19909 -0.04794 -0.09618 -0.03943 0.02357 -0.03026 -1600.83933 -832.80996 801.68340 0.01213 0.00000 0.00000 0.00000 - C 4.10175 1.21851 -0.27205 -0.09022 -0.05198 0.02108 -839.02572 2044.47202 -46.69244 -0.01351 0.00000 0.00000 0.00000 - C 5.46216 1.17338 -0.22581 0.05277 0.04682 0.02456 -468.68059 -2458.35696 -1354.10704 0.00339 0.00000 0.00000 0.00000 - C 5.17589 0.02437 10.43187 0.01534 0.05544 -0.02452 12.26443 664.14452 -901.27640 0.01677 0.00000 0.00000 0.00000 - C -0.50177 0.08991 9.97823 0.02056 -0.01854 0.02986 163.73082 -181.21919 926.43614 0.03370 0.00000 0.00000 0.00000 - C 5.91437 1.26633 10.23506 -0.06252 0.03066 -0.01672 1964.03146 182.70652 292.63446 -0.02023 0.00000 0.00000 0.00000 - C 7.28086 1.27787 9.96060 0.02126 0.02723 0.02912 2072.57769 -2016.21748 -654.81311 0.01205 0.00000 0.00000 0.00000 - C 3.30270 2.40032 -0.22471 0.07726 0.00709 0.01015 -154.61461 -447.31906 365.49400 0.00459 0.00000 0.00000 0.00000 - C 6.19190 2.47672 -0.08827 -0.02951 -0.05124 -0.04126 476.56417 95.61797 1178.62122 -0.02771 0.00000 0.00000 0.00000 - C 4.05279 3.63323 -0.03911 -0.05604 0.00034 -0.02880 -133.76331 -74.20926 698.61851 0.00136 0.00000 0.00000 0.00000 - C 5.42728 3.69512 -0.16890 0.05520 -0.04082 0.03534 -158.43205 -169.10735 307.76476 0.01066 0.00000 0.00000 0.00000 - C 5.12354 2.56236 10.16175 0.09040 -0.03128 0.04405 -927.85520 513.87956 -445.38776 -0.02436 0.00000 0.00000 0.00000 - C -0.46424 2.48804 10.06562 -0.03666 0.03726 -0.02824 599.36283 -809.06011 597.46478 -0.01870 0.00000 0.00000 0.00000 - C 5.93204 3.79501 10.31632 -0.02027 -0.05552 -0.02624 1594.79958 791.26382 -90.79094 0.00768 0.00000 0.00000 0.00000 - C 7.35221 3.79956 10.09330 -0.01747 -0.05824 0.00890 56.28142 925.63077 911.55922 -0.00952 0.00000 0.00000 0.00000 -32 -time= 217.000 (fs) Energy= -186.44255 (Hartree) Temperature= 1182.121 (Given Temp.= 882.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.57599 -0.04007 -0.22049 0.02618 -0.03141 0.02407 -218.65587 1784.39561 0.68070 -0.00652 0.00000 0.00000 0.00000 - C 1.93859 -0.11523 -0.27123 -0.06004 0.03137 0.02305 -281.48777 -204.48342 -335.15050 0.01336 0.00000 0.00000 0.00000 - C -0.21667 1.16660 -0.32149 0.01767 0.00351 0.01598 -1313.77396 -1955.51000 394.26911 -0.01477 0.00000 0.00000 0.00000 - C 1.23870 1.17382 -0.26093 -0.03988 -0.05033 -0.01642 189.26647 1947.85031 322.70740 -0.01515 0.00000 0.00000 0.00000 - C 0.89263 0.07004 10.25492 0.04932 -0.01613 -0.06182 -283.36567 851.70420 -137.13143 -0.04351 0.00000 0.00000 0.00000 - C 3.75963 0.01443 10.36070 -0.02080 0.05029 0.00617 431.38959 -1373.45075 459.41389 -0.01374 0.00000 0.00000 0.00000 - C 1.66133 1.29703 10.06122 -0.05695 -0.04611 0.01885 2071.71953 267.13667 -58.78237 0.04575 0.00000 0.00000 0.00000 - C 2.99646 1.28567 10.19806 0.10440 -0.01277 0.02558 -227.12707 -207.30309 497.91525 -0.01713 0.00000 0.00000 0.00000 - C 7.60202 2.40697 -0.24168 -0.01539 -0.00457 0.02714 -754.33652 971.22456 -1880.13046 0.02965 0.00000 0.00000 0.00000 - C 1.91426 2.37226 -0.24971 -0.00264 0.01539 0.01145 -1297.83209 -374.88825 -121.90133 0.02467 0.00000 0.00000 0.00000 - C -0.23777 3.60089 -0.06184 0.03752 0.04229 -0.03957 -180.38796 -290.40189 144.67741 -0.01116 0.00000 0.00000 0.00000 - C 1.21376 3.59035 -0.15500 -0.03027 0.01150 -0.00790 -730.18373 546.32525 -1307.64140 -0.00899 0.00000 0.00000 0.00000 - C 0.93913 2.46778 9.95686 0.00744 0.06192 0.02376 507.14744 -323.02412 172.22293 0.00787 0.00000 0.00000 0.00000 - C 3.75961 2.53592 10.36291 -0.03122 -0.03386 -0.02614 -563.42317 -116.37658 350.69538 0.01135 0.00000 0.00000 0.00000 - C 1.67357 3.73615 10.13240 -0.06865 0.00743 0.02147 709.09124 933.09269 196.38180 -0.02299 0.00000 0.00000 0.00000 - C 3.03735 3.73679 10.41031 0.01052 0.00493 -0.02420 15.59239 491.49540 -554.12555 0.03412 0.00000 0.00000 0.00000 - C 3.27337 -0.10163 -0.11060 0.10046 0.04709 -0.02212 -819.87302 -724.00004 -930.06432 -0.00093 0.00000 0.00000 0.00000 - C 6.18036 -0.05580 -0.08893 -0.01731 0.02713 -0.03352 -1873.13180 -786.26176 724.61789 0.01608 0.00000 0.00000 0.00000 - C 4.08896 1.23807 -0.27165 -0.07150 -0.07796 0.01926 -1278.62736 1955.32720 40.32866 -0.01090 0.00000 0.00000 0.00000 - C 5.45942 1.14920 -0.23919 0.03954 0.07124 0.02996 -273.84158 -2418.11227 -1337.13683 -0.00137 0.00000 0.00000 0.00000 - C 5.17667 0.03381 10.42122 0.02630 0.04607 -0.02122 78.52928 943.92257 -1064.43094 0.01795 0.00000 0.00000 0.00000 - C -0.49914 0.08719 9.98938 0.03147 -0.02504 0.02643 262.12517 -272.14620 1114.10118 0.04351 0.00000 0.00000 0.00000 - C 5.93262 1.26958 10.23746 -0.07220 0.02903 -0.01955 1824.66166 325.45499 240.30891 -0.02422 0.00000 0.00000 0.00000 - C 7.30384 1.25756 9.95487 0.00062 0.05289 0.03244 2297.89929 -2030.91908 -572.95457 0.01534 0.00000 0.00000 0.00000 - C 3.30435 2.39586 -0.22038 0.05971 0.02036 0.01034 165.12600 -446.11387 432.61618 0.00619 0.00000 0.00000 0.00000 - C 6.19572 2.47555 -0.07748 -0.03623 -0.05680 -0.04752 381.54091 -116.90613 1079.06733 -0.03076 0.00000 0.00000 0.00000 - C 4.04898 3.63245 -0.03290 -0.05261 -0.00051 -0.03117 -381.68740 -77.58234 621.11291 -0.00245 0.00000 0.00000 0.00000 - C 5.42795 3.69157 -0.16411 0.04495 -0.04821 0.03680 66.89147 -354.35372 478.65211 0.01308 0.00000 0.00000 0.00000 - C 5.11751 2.56650 10.15889 0.10246 -0.03140 0.04454 -602.19530 413.70327 -286.21601 -0.02888 0.00000 0.00000 0.00000 - C -0.45942 2.48102 10.07078 -0.03162 0.03893 -0.02931 481.78909 -702.55165 515.75463 -0.02427 0.00000 0.00000 0.00000 - C 5.94816 3.80107 10.31424 -0.04123 -0.05284 -0.02428 1611.81393 605.65393 -208.64228 0.01003 0.00000 0.00000 0.00000 - C 7.35207 3.80693 10.10338 -0.00980 -0.07336 0.00701 -14.65321 737.09847 1008.78434 -0.01123 0.00000 0.00000 0.00000 -32 -time= 218.000 (fs) Energy= -186.42137 (Hartree) Temperature= 1197.525 (Given Temp.= 881.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.57479 -0.02245 -0.21945 0.00830 -0.06271 0.02822 -120.64140 1761.26343 103.40720 -0.00594 0.00000 0.00000 0.00000 - C 1.93304 -0.11606 -0.27381 -0.05778 0.03854 0.02183 -554.94615 -83.47023 -257.63375 0.01134 0.00000 0.00000 0.00000 - C -0.22987 1.14598 -0.31662 0.03005 0.04452 0.01152 -1320.04634 -2061.95481 486.92601 -0.01140 0.00000 0.00000 0.00000 - C 1.23901 1.19236 -0.25820 -0.05292 -0.08160 -0.01699 30.96770 1854.21831 272.79447 -0.01407 0.00000 0.00000 0.00000 - C 0.89172 0.07840 10.25083 0.06109 -0.02178 -0.05810 -90.74460 835.79808 -409.13071 -0.04549 0.00000 0.00000 0.00000 - C 3.76333 0.00198 10.36584 -0.01636 0.06697 0.00316 369.47367 -1244.31786 514.29604 -0.01416 0.00000 0.00000 0.00000 - C 1.68090 1.29790 10.06140 -0.08388 -0.04293 0.01650 1957.51172 87.14092 17.97627 0.04834 0.00000 0.00000 0.00000 - C 2.99849 1.28292 10.20444 0.11836 -0.01507 0.02652 203.78119 -274.62614 637.92242 -0.01275 0.00000 0.00000 0.00000 - C 7.59335 2.41709 -0.26049 -0.00852 -0.02026 0.03246 -866.78339 1012.03687 -1881.06441 0.02738 0.00000 0.00000 0.00000 - C 1.90036 2.36894 -0.25052 0.01668 0.03464 0.01099 -1389.65582 -332.57081 -80.61460 0.02377 0.00000 0.00000 0.00000 - C -0.23808 3.59961 -0.06199 0.03207 0.05055 -0.04253 -31.66221 -128.17455 -14.98137 -0.01305 0.00000 0.00000 0.00000 - C 1.20472 3.59664 -0.16922 -0.02767 0.00566 -0.00411 -904.58269 629.27249 -1422.42628 -0.00701 0.00000 0.00000 0.00000 - C 0.94483 2.46698 9.95970 0.01005 0.06524 0.02455 570.31652 -79.10775 284.25836 0.00385 0.00000 0.00000 0.00000 - C 3.75229 2.53324 10.36552 -0.02066 -0.03149 -0.02709 -731.51303 -267.95851 261.09835 0.00528 0.00000 0.00000 0.00000 - C 1.67818 3.74637 10.13540 -0.07626 0.00293 0.01918 460.42545 1022.69070 300.15826 -0.02369 0.00000 0.00000 0.00000 - C 3.03796 3.74222 10.40339 0.01107 -0.00564 -0.02075 61.37253 542.99949 -691.61657 0.03931 0.00000 0.00000 0.00000 - C 3.26894 -0.10731 -0.12142 0.09497 0.05283 -0.01937 -442.53308 -568.19846 -1082.04984 -0.00127 0.00000 0.00000 0.00000 - C 6.15973 -0.06300 -0.08266 0.00738 0.02910 -0.03564 -2063.22905 -719.44310 626.78182 0.01968 0.00000 0.00000 0.00000 - C 4.07233 1.25551 -0.27040 -0.04443 -0.10536 0.01678 -1662.80883 1744.35075 124.99403 -0.00783 0.00000 0.00000 0.00000 - C 5.45820 1.12656 -0.25211 0.02035 0.09400 0.03439 -122.30612 -2264.53855 -1292.36811 -0.00614 0.00000 0.00000 0.00000 - C 5.17863 0.04580 10.40901 0.03535 0.03400 -0.01754 195.48652 1198.88667 -1220.90953 0.01787 0.00000 0.00000 0.00000 - C -0.49502 0.08323 10.00233 0.04118 -0.03278 0.02291 412.52502 -395.77130 1295.96245 0.05193 0.00000 0.00000 0.00000 - C 5.94892 1.27428 10.23918 -0.07759 0.02632 -0.02246 1630.10259 469.39152 171.96568 -0.02720 0.00000 0.00000 0.00000 - C 7.32827 1.23825 9.95017 -0.02216 0.07872 0.03537 2443.15336 -1931.53948 -470.16980 0.01746 0.00000 0.00000 0.00000 - C 3.30865 2.39199 -0.21535 0.03505 0.03530 0.01031 429.87909 -387.02754 503.59028 0.00851 0.00000 0.00000 0.00000 - C 6.19823 2.47189 -0.06804 -0.04036 -0.05958 -0.05266 250.76025 -366.31405 943.55529 -0.03215 0.00000 0.00000 0.00000 - C 4.04268 3.63161 -0.02763 -0.04288 -0.00116 -0.03322 -629.68668 -84.57245 526.85064 -0.00637 0.00000 0.00000 0.00000 - C 5.43057 3.68576 -0.15746 0.02981 -0.05440 0.03756 262.64119 -581.86217 665.30907 0.01456 0.00000 0.00000 0.00000 - C 5.11549 2.56955 10.15775 0.10744 -0.03080 0.04481 -202.82206 305.54044 -114.05810 -0.03249 0.00000 0.00000 0.00000 - C -0.45565 2.47522 10.07501 -0.02477 0.03885 -0.02991 376.86495 -580.23341 422.87653 -0.02840 0.00000 0.00000 0.00000 - C 5.96352 3.80525 10.31099 -0.06196 -0.04757 -0.02190 1536.08219 417.97539 -325.04560 0.01254 0.00000 0.00000 0.00000 - C 7.35149 3.81163 10.11440 -0.00081 -0.08498 0.00481 -57.38250 470.11611 1101.34550 -0.01240 0.00000 0.00000 0.00000 -32 -time= 219.000 (fs) Energy= -186.39928 (Hartree) Temperature= 1189.178 (Given Temp.= 880.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.57386 -0.00647 -0.21716 -0.01221 -0.09567 0.03183 -92.43936 1598.34001 229.69439 -0.00412 0.00000 0.00000 0.00000 - C 1.92471 -0.11531 -0.27560 -0.04906 0.04394 0.02067 -833.70454 75.64576 -179.88027 0.00817 0.00000 0.00000 0.00000 - C -0.24257 1.12604 -0.31097 0.04424 0.08760 0.00613 -1270.10173 -1994.23030 564.74785 -0.00630 0.00000 0.00000 0.00000 - C 1.23709 1.20853 -0.25603 -0.06380 -0.10954 -0.01694 -192.47033 1616.35382 216.62157 -0.01176 0.00000 0.00000 0.00000 - C 0.89336 0.08632 10.24402 0.06999 -0.02691 -0.05321 163.89031 792.44529 -680.54234 -0.04430 0.00000 0.00000 0.00000 - C 3.76654 -0.00834 10.37142 -0.00875 0.08154 0.00012 321.63601 -1032.75487 558.16747 -0.01370 0.00000 0.00000 0.00000 - C 1.69806 1.29699 10.06230 -0.10330 -0.03659 0.01418 1716.03367 -90.45694 89.32799 0.04778 0.00000 0.00000 0.00000 - C 3.00569 1.27937 10.21232 0.12222 -0.01681 0.02634 719.59893 -354.98624 788.51370 -0.00758 0.00000 0.00000 0.00000 - C 7.58381 2.42695 -0.27903 -0.00116 -0.03305 0.03786 -954.25037 985.55612 -1853.93652 0.02234 0.00000 0.00000 0.00000 - C 1.88636 2.36689 -0.25090 0.03512 0.05315 0.01026 -1400.73510 -204.75600 -38.52650 0.02110 0.00000 0.00000 0.00000 - C -0.23705 3.60040 -0.06396 0.02329 0.05453 -0.04471 102.97442 79.40110 -196.83873 -0.01496 0.00000 0.00000 0.00000 - C 1.19396 3.60354 -0.18446 -0.02264 0.00014 -0.00021 -1075.78426 690.50586 -1523.87554 -0.00397 0.00000 0.00000 0.00000 - C 0.95130 2.46892 9.96376 0.01154 0.06503 0.02520 646.73202 193.93672 405.58919 -0.00038 0.00000 0.00000 0.00000 - C 3.74366 2.52906 10.36714 -0.00566 -0.02683 -0.02780 -862.68527 -417.82469 161.24860 -0.00117 0.00000 0.00000 0.00000 - C 1.67981 3.75733 10.13940 -0.07825 -0.00230 0.01681 162.96286 1095.54280 399.56747 -0.02325 0.00000 0.00000 0.00000 - C 3.03908 3.74773 10.39519 0.00930 -0.01679 -0.01765 112.09754 551.03343 -820.74624 0.04244 0.00000 0.00000 0.00000 - C 3.26830 -0.11108 -0.13371 0.08100 0.05777 -0.01675 -64.44085 -376.88557 -1228.33747 -0.00289 0.00000 0.00000 0.00000 - C 6.13819 -0.06938 -0.07754 0.03203 0.02869 -0.03652 -2153.67631 -638.04547 512.15680 0.02259 0.00000 0.00000 0.00000 - C 4.05283 1.26950 -0.26836 -0.01296 -0.13276 0.01363 -1950.12048 1398.89067 203.84184 -0.00454 0.00000 0.00000 0.00000 - C 5.45777 1.10658 -0.26433 -0.00108 0.11423 0.03792 -42.94892 -1998.13830 -1222.22316 -0.01045 0.00000 0.00000 0.00000 - C 5.18220 0.05994 10.39534 0.04143 0.02009 -0.01353 357.48866 1414.38163 -1367.58958 0.01674 0.00000 0.00000 0.00000 - C -0.48890 0.07765 10.01704 0.04787 -0.03996 0.01940 612.13738 -558.67970 1470.05394 0.05830 0.00000 0.00000 0.00000 - C 5.96288 1.28037 10.24005 -0.07900 0.02294 -0.02521 1396.06753 609.15583 86.57625 -0.02905 0.00000 0.00000 0.00000 - C 7.35320 1.22114 9.94669 -0.04461 0.10194 0.03771 2493.06216 -1710.52555 -347.30278 0.01835 0.00000 0.00000 0.00000 - C 3.31469 2.38939 -0.20958 0.00592 0.05081 0.01005 604.42855 -259.63494 577.27660 0.01152 0.00000 0.00000 0.00000 - C 6.19916 2.46548 -0.06029 -0.04218 -0.05996 -0.05650 93.72781 -641.57161 775.16751 -0.03196 0.00000 0.00000 0.00000 - C 4.03419 3.63066 -0.02346 -0.02819 -0.00147 -0.03471 -849.41298 -94.50943 416.62405 -0.00982 0.00000 0.00000 0.00000 - C 5.43462 3.67728 -0.14882 0.01170 -0.05828 0.03752 404.99972 -847.79175 864.54014 0.01506 0.00000 0.00000 0.00000 - C 5.11791 2.57148 10.15845 0.10570 -0.02945 0.04484 242.50250 192.46200 69.99464 -0.03542 0.00000 0.00000 0.00000 - C -0.45271 2.47072 10.07821 -0.01690 0.03742 -0.02986 293.65462 -449.15001 320.60506 -0.03083 0.00000 0.00000 0.00000 - C 5.97715 3.80765 10.30661 -0.08072 -0.04080 -0.01937 1363.03105 240.16424 -437.42660 0.01508 0.00000 0.00000 0.00000 - C 7.35085 3.81299 10.12627 0.00919 -0.09244 0.00236 -64.25525 136.12611 1186.91067 -0.01303 0.00000 0.00000 0.00000 -32 -time= 220.000 (fs) Energy= -186.38122 (Hartree) Temperature= 1181.624 (Given Temp.= 879.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.57237 0.00634 -0.21338 -0.03254 -0.12641 0.03450 -149.52557 1281.29343 377.87726 -0.00169 0.00000 0.00000 0.00000 - C 1.91382 -0.11264 -0.27663 -0.03540 0.04717 0.01930 -1088.99531 266.60620 -102.08522 0.00433 0.00000 0.00000 0.00000 - C -0.25410 1.10870 -0.30475 0.05829 0.12795 0.00021 -1153.27639 -1733.75118 622.49326 -0.00022 0.00000 0.00000 0.00000 - C 1.23234 1.22094 -0.25447 -0.07056 -0.12995 -0.01636 -474.43942 1241.36004 156.79414 -0.00893 0.00000 0.00000 0.00000 - C 0.89807 0.09354 10.23457 0.07495 -0.03126 -0.04728 470.55958 722.47908 -944.84014 -0.03932 0.00000 0.00000 0.00000 - C 3.76957 -0.01579 10.37732 0.00122 0.09267 -0.00292 302.47766 -744.10526 590.00144 -0.01247 0.00000 0.00000 0.00000 - C 1.71179 1.29448 10.06384 -0.11139 -0.02751 0.01246 1373.17808 -251.06858 154.60691 0.04364 0.00000 0.00000 0.00000 - C 3.01849 1.27491 10.22177 0.11312 -0.01807 0.02453 1279.43623 -446.36046 944.68808 -0.00195 0.00000 0.00000 0.00000 - C 7.57368 2.43595 -0.29700 0.00659 -0.04217 0.04322 -1012.69891 900.31556 -1796.95895 0.01518 0.00000 0.00000 0.00000 - C 1.87306 2.36698 -0.25087 0.04987 0.06724 0.00922 -1329.99098 9.64859 2.94957 0.01652 0.00000 0.00000 0.00000 - C -0.23498 3.60356 -0.06794 0.01062 0.05401 -0.04606 207.72002 315.58102 -397.89432 -0.01650 0.00000 0.00000 0.00000 - C 1.18164 3.61084 -0.20056 -0.01476 -0.00454 0.00355 -1232.33355 729.80016 -1610.18916 0.00033 0.00000 0.00000 0.00000 - C 0.95862 2.47374 9.96912 0.01161 0.06145 0.02556 732.04325 481.19867 535.43787 -0.00439 0.00000 0.00000 0.00000 - C 3.73431 2.52351 10.36766 0.01261 -0.01979 -0.02803 -935.14238 -555.30564 52.14978 -0.00699 0.00000 0.00000 0.00000 - C 1.67820 3.76880 10.14433 -0.07368 -0.00842 0.01447 -160.51580 1147.15961 493.45169 -0.02156 0.00000 0.00000 0.00000 - C 3.04066 3.75283 10.38577 0.00555 -0.02732 -0.01501 157.90766 510.52552 -941.75751 0.04297 0.00000 0.00000 0.00000 - C 3.27106 -0.11260 -0.14739 0.06053 0.06177 -0.01398 276.22273 -152.48056 -1368.38995 -0.00559 0.00000 0.00000 0.00000 - C 6.11681 -0.07490 -0.07369 0.05431 0.02536 -0.03624 -2138.28804 -551.92047 385.67292 0.02474 0.00000 0.00000 0.00000 - C 4.03169 1.27863 -0.26563 0.01819 -0.15685 0.01000 -2114.54277 913.02930 273.22874 -0.00149 0.00000 0.00000 0.00000 - C 5.45727 1.09033 -0.27563 -0.02141 0.13035 0.04065 -49.97187 -1624.65475 -1129.55936 -0.01402 0.00000 0.00000 0.00000 - C 5.18774 0.07573 10.38032 0.04378 0.00492 -0.00926 553.62887 1579.06013 -1501.76312 0.01480 0.00000 0.00000 0.00000 - C -0.48040 0.07005 10.03338 0.04961 -0.04392 0.01575 849.91032 -759.88679 1634.94973 0.06165 0.00000 0.00000 0.00000 - C 5.97426 1.28778 10.23989 -0.07663 0.01927 -0.02748 1138.55362 740.80031 -15.69411 -0.02932 0.00000 0.00000 0.00000 - C 7.37763 1.20741 9.94463 -0.06397 0.11887 0.03943 2443.24504 -1373.19160 -206.48351 0.01778 0.00000 0.00000 0.00000 - C 3.32133 2.38881 -0.20305 -0.02418 0.06438 0.00937 663.46037 -58.23559 652.37454 0.01511 0.00000 0.00000 0.00000 - C 6.19836 2.45615 -0.05451 -0.04207 -0.05828 -0.05904 -80.31287 -932.41971 578.50699 -0.03023 0.00000 0.00000 0.00000 - C 4.02402 3.62960 -0.02054 -0.01045 -0.00139 -0.03538 -1016.86787 -106.10616 292.47648 -0.01217 0.00000 0.00000 0.00000 - C 5.43940 3.66585 -0.13809 -0.00704 -0.05857 0.03660 477.42222 -1143.08894 1072.49124 0.01466 0.00000 0.00000 0.00000 - C 5.12496 2.57226 10.16109 0.09812 -0.02732 0.04448 705.34373 78.06338 264.51551 -0.03777 0.00000 0.00000 0.00000 - C -0.45033 2.46757 10.08033 -0.00868 0.03512 -0.02908 238.26186 -315.32350 211.69274 -0.03123 0.00000 0.00000 0.00000 - C 5.98812 3.80845 10.30117 -0.09554 -0.03336 -0.01695 1096.35525 80.16735 -544.27062 0.01724 0.00000 0.00000 0.00000 - C 7.35056 3.81050 10.13890 0.01932 -0.09528 -0.00023 -28.82478 -249.18913 1263.52710 -0.01307 0.00000 0.00000 0.00000 -32 -time= 221.000 (fs) Energy= -186.37295 (Hartree) Temperature= 1213.934 (Given Temp.= 878.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.56941 0.01447 -0.20793 -0.04874 -0.14886 0.03563 -295.55696 812.80624 544.35320 0.00032 0.00000 0.00000 0.00000 - C 1.90085 -0.10783 -0.27688 -0.01923 0.04790 0.01753 -1297.08069 480.96942 -25.59021 0.00040 0.00000 0.00000 0.00000 - C -0.26377 1.09587 -0.29818 0.06839 0.15910 -0.00547 -967.12915 -1282.77039 656.44491 0.00557 0.00000 0.00000 0.00000 - C 1.22435 1.22850 -0.25351 -0.07141 -0.13887 -0.01533 -799.12403 755.70443 95.66626 -0.00618 0.00000 0.00000 0.00000 - C 0.90620 0.09983 10.22262 0.07482 -0.03453 -0.04047 813.67710 628.16750 -1195.69093 -0.03051 0.00000 0.00000 0.00000 - C 3.77281 -0.01969 10.38341 0.01236 0.09877 -0.00597 323.70505 -390.32323 608.93400 -0.01071 0.00000 0.00000 0.00000 - C 1.72153 1.29067 10.06600 -0.10663 -0.01618 0.01167 973.34083 -381.17794 215.71364 0.03584 0.00000 0.00000 0.00000 - C 3.03676 1.26944 10.23276 0.09069 -0.01875 0.02090 1827.49967 -546.76170 1098.97542 0.00397 0.00000 0.00000 0.00000 - C 7.56330 2.44364 -0.31409 0.01463 -0.04785 0.04840 -1038.50604 769.11713 -1708.93323 0.00690 0.00000 0.00000 0.00000 - C 1.86117 2.36994 -0.25045 0.05865 0.07342 0.00788 -1188.93817 295.53255 42.21825 0.01018 0.00000 0.00000 0.00000 - C -0.23234 3.60917 -0.07408 -0.00593 0.04946 -0.04653 263.83707 561.53851 -614.49780 -0.01691 0.00000 0.00000 0.00000 - C 1.16803 3.61833 -0.21737 -0.00376 -0.00796 0.00696 -1360.42477 749.27013 -1680.62944 0.00595 0.00000 0.00000 0.00000 - C 0.96682 2.48141 9.97584 0.00996 0.05464 0.02556 820.19932 767.56750 672.36633 -0.00811 0.00000 0.00000 0.00000 - C 3.72500 2.51682 10.36702 0.03263 -0.01036 -0.02756 -931.26779 -668.82064 -64.03505 -0.01150 0.00000 0.00000 0.00000 - C 1.67338 3.78052 10.15014 -0.06214 -0.01563 0.01210 -481.74517 1172.33748 581.05003 -0.01853 0.00000 0.00000 0.00000 - C 3.04256 3.75705 10.37521 0.00071 -0.03578 -0.01268 189.85710 421.67734 -1055.47653 0.04051 0.00000 0.00000 0.00000 - C 3.27654 -0.11159 -0.16239 0.03643 0.06424 -0.01073 547.77726 101.56129 -1500.40345 -0.00878 0.00000 0.00000 0.00000 - C 6.09659 -0.07963 -0.07116 0.07243 0.01921 -0.03505 -2021.33786 -473.60823 252.34339 0.02615 0.00000 0.00000 0.00000 - C 4.01019 1.28159 -0.26232 0.04452 -0.17242 0.00634 -2149.64363 295.76238 330.19510 0.00060 0.00000 0.00000 0.00000 - C 5.45584 1.07875 -0.28580 -0.03824 0.14027 0.04288 -143.48165 -1157.71319 -1017.00212 -0.01674 0.00000 0.00000 0.00000 - C 5.19543 0.09257 10.36411 0.04220 -0.01097 -0.00482 768.85065 1683.76962 -1620.81299 0.01232 0.00000 0.00000 0.00000 - C -0.46934 0.06018 10.05127 0.04517 -0.04194 0.01162 1105.60082 -986.65407 1788.63061 0.06135 0.00000 0.00000 0.00000 - C 5.98300 1.29640 10.23856 -0.07069 0.01562 -0.02909 873.76513 861.92390 -133.16454 -0.02762 0.00000 0.00000 0.00000 - C 7.40065 1.19799 9.94413 -0.07818 0.12615 0.04077 2301.47770 -941.61292 -50.11143 0.01552 0.00000 0.00000 0.00000 - C 3.32729 2.39093 -0.19578 -0.05127 0.07178 0.00806 596.06737 211.91204 726.80349 0.01869 0.00000 0.00000 0.00000 - C 6.19573 2.44386 -0.05092 -0.04049 -0.05488 -0.06035 -263.15016 -1229.32346 358.63941 -0.02700 0.00000 0.00000 0.00000 - C 4.01286 3.62843 -0.01896 0.00821 -0.00061 -0.03509 -1115.22103 -117.64139 157.85724 -0.01278 0.00000 0.00000 0.00000 - C 5.44413 3.65132 -0.12524 -0.02430 -0.05398 0.03475 472.89495 -1452.38710 1284.79237 0.01362 0.00000 0.00000 0.00000 - C 5.13656 2.57192 10.16577 0.08571 -0.02431 0.04341 1159.25373 -33.75421 467.34117 -0.03939 0.00000 0.00000 0.00000 - C -0.44819 2.46574 10.08133 -0.00050 0.03239 -0.02750 214.09062 -183.03010 99.48909 -0.02924 0.00000 0.00000 0.00000 - C 5.99561 3.80788 10.29472 -0.10434 -0.02572 -0.01482 749.05405 -57.19920 -645.12089 0.01865 0.00000 0.00000 0.00000 - C 7.35108 3.80383 10.15220 0.02820 -0.09337 -0.00284 51.65867 -666.83971 1329.65471 -0.01255 0.00000 0.00000 0.00000 -32 -time= 222.000 (fs) Energy= -186.37838 (Hartree) Temperature= 1325.592 (Given Temp.= 877.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.56424 0.01670 -0.20071 -0.05664 -0.15642 0.03463 -516.78909 222.44954 722.39486 0.00113 0.00000 0.00000 0.00000 - C 1.88642 -0.10075 -0.27641 -0.00294 0.04587 0.01512 -1443.07588 707.88853 47.41191 -0.00307 0.00000 0.00000 0.00000 - C -0.27103 1.08915 -0.29152 0.07000 0.17444 -0.01018 -725.42498 -672.39074 665.88702 0.00969 0.00000 0.00000 0.00000 - C 1.21294 1.23054 -0.25315 -0.06535 -0.13406 -0.01391 -1141.46224 204.87616 35.45549 -0.00377 0.00000 0.00000 0.00000 - C 0.91791 0.10496 10.20835 0.06847 -0.03635 -0.03290 1171.20570 513.11114 -1426.65753 -0.01830 0.00000 0.00000 0.00000 - C 3.77673 -0.01960 10.38955 0.02340 0.09804 -0.00905 392.22035 8.77622 613.89847 -0.00866 0.00000 0.00000 0.00000 - C 1.72723 1.28598 10.06876 -0.09059 -0.00288 0.01182 569.95636 -468.70539 275.88190 0.02497 0.00000 0.00000 0.00000 - C 3.05979 1.26291 10.24518 0.05754 -0.01829 0.01559 2302.72087 -653.39326 1242.16224 0.01024 0.00000 0.00000 0.00000 - C 7.55302 2.44969 -0.32997 0.02271 -0.05093 0.05309 -1028.13989 604.61920 -1588.88495 -0.00141 0.00000 0.00000 0.00000 - C 1.85117 2.37615 -0.24967 0.06050 0.06984 0.00626 -999.55551 621.33637 77.68881 0.00252 0.00000 0.00000 0.00000 - C -0.22982 3.61716 -0.08251 -0.02563 0.04159 -0.04604 251.84199 799.05555 -842.23756 -0.01534 0.00000 0.00000 0.00000 - C 1.15359 3.62586 -0.23472 0.01011 -0.01001 0.00994 -1444.01160 752.82466 -1734.76424 0.01259 0.00000 0.00000 0.00000 - C 0.97586 2.49178 9.98398 0.00646 0.04477 0.02511 903.21532 1037.26264 814.11340 -0.01171 0.00000 0.00000 0.00000 - C 3.71661 2.50936 10.36518 0.05266 0.00106 -0.02636 -839.31952 -746.00065 -184.04314 -0.01442 0.00000 0.00000 0.00000 - C 1.66569 3.79217 10.15675 -0.04388 -0.02418 0.00962 -768.99685 1164.40953 661.18575 -0.01413 0.00000 0.00000 0.00000 - C 3.04458 3.75996 10.36360 -0.00391 -0.04077 -0.01041 202.31022 291.03714 -1161.71808 0.03494 0.00000 0.00000 0.00000 - C 3.28383 -0.10780 -0.17860 0.01166 0.06427 -0.00670 729.39311 378.83904 -1620.51386 -0.01166 0.00000 0.00000 0.00000 - C 6.07844 -0.08379 -0.07000 0.08513 0.01114 -0.03340 -1814.95845 -415.77249 116.35476 0.02661 0.00000 0.00000 0.00000 - C 3.98951 1.27738 -0.25859 0.06297 -0.17404 0.00308 -2067.90475 -420.11733 373.44325 0.00119 0.00000 0.00000 0.00000 - C 5.45271 1.07254 -0.29466 -0.05009 0.14190 0.04489 -312.63066 -620.93594 -885.93513 -0.01860 0.00000 0.00000 0.00000 - C 5.20528 0.10978 10.34689 0.03694 -0.02708 -0.00022 985.93933 1721.05917 -1721.87678 0.00948 0.00000 0.00000 0.00000 - C -0.45582 0.04805 10.07054 0.03449 -0.03277 0.00667 1352.02154 -1213.43608 1926.79193 0.05705 0.00000 0.00000 0.00000 - C 5.98918 1.30611 10.23593 -0.06123 0.01191 -0.02984 617.72407 970.98647 -263.06293 -0.02379 0.00000 0.00000 0.00000 - C 7.42149 1.19345 9.94533 -0.08607 0.12199 0.04208 2084.70013 -453.91768 120.13721 0.01147 0.00000 0.00000 0.00000 - C 3.33137 2.39620 -0.18781 -0.07209 0.06866 0.00580 408.47821 526.60377 797.09404 0.02140 0.00000 0.00000 0.00000 - C 6.19125 2.42863 -0.04971 -0.03777 -0.04972 -0.06052 -447.77909 -1522.99219 120.73586 -0.02230 0.00000 0.00000 0.00000 - C 4.00151 3.62716 -0.01879 0.02600 0.00121 -0.03395 -1135.89827 -126.08981 16.98266 -0.01124 0.00000 0.00000 0.00000 - C 5.44806 3.63379 -0.11028 -0.03864 -0.04377 0.03181 393.47515 -1753.34785 1495.94279 0.01225 0.00000 0.00000 0.00000 - C 5.15236 2.57053 10.17251 0.06940 -0.02021 0.04137 1580.12235 -138.45382 674.52215 -0.03994 0.00000 0.00000 0.00000 - C -0.44596 2.46519 10.08121 0.00727 0.02940 -0.02508 222.65784 -54.89610 -12.11185 -0.02463 0.00000 0.00000 0.00000 - C 5.99905 3.80619 10.28732 -0.10525 -0.01822 -0.01297 344.20234 -169.03673 -740.02734 0.01887 0.00000 0.00000 0.00000 - C 7.35282 3.79288 10.16603 0.03420 -0.08642 -0.00541 173.76189 -1095.64909 1383.74889 -0.01145 0.00000 0.00000 0.00000 -32 -time= 223.000 (fs) Energy= -186.39650 (Hartree) Temperature= 1532.253 (Given Temp.= 876.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.55645 0.01241 -0.19170 -0.05420 -0.14532 0.03112 -779.63951 -428.83723 901.52154 0.00039 0.00000 0.00000 0.00000 - C 1.87121 -0.09141 -0.27527 0.01165 0.04080 0.01205 -1520.79425 933.87168 113.48846 -0.00581 0.00000 0.00000 0.00000 - C -0.27565 1.08949 -0.28499 0.06034 0.17025 -0.01327 -462.25665 34.74560 652.99094 0.01126 0.00000 0.00000 0.00000 - C 1.19824 1.22702 -0.25337 -0.05285 -0.11592 -0.01217 -1469.40553 -352.64670 -21.73844 -0.00152 0.00000 0.00000 0.00000 - C 0.93305 0.10878 10.19205 0.05540 -0.03633 -0.02478 1513.70890 382.64273 -1630.29922 -0.00354 0.00000 0.00000 0.00000 - C 3.78182 -0.01536 10.39558 0.03321 0.08914 -0.01228 508.91997 423.67846 603.40905 -0.00637 0.00000 0.00000 0.00000 - C 1.72935 1.28096 10.07214 -0.06687 0.01192 0.01258 212.74185 -502.08160 338.35441 0.01204 0.00000 0.00000 0.00000 - C 3.08629 1.25531 10.25883 0.01846 -0.01559 0.00917 2650.24431 -760.30525 1364.29651 0.01698 0.00000 0.00000 0.00000 - C 7.54323 2.45386 -0.34434 0.03025 -0.05234 0.05709 -978.63441 416.63721 -1436.29514 -0.00903 0.00000 0.00000 0.00000 - C 1.84328 2.38560 -0.24860 0.05610 0.05735 0.00440 -788.94966 944.76642 107.66770 -0.00575 0.00000 0.00000 0.00000 - C -0.22827 3.62727 -0.09326 -0.04674 0.03117 -0.04448 154.89852 1011.06342 -1074.99559 -0.01128 0.00000 0.00000 0.00000 - C 1.13892 3.63331 -0.25243 0.02598 -0.01060 0.01256 -1466.60465 744.59151 -1771.21430 0.01951 0.00000 0.00000 0.00000 - C 0.98557 2.50452 9.99355 0.00125 0.03203 0.02407 971.42040 1273.48843 957.13264 -0.01530 0.00000 0.00000 0.00000 - C 3.71006 2.50161 10.36214 0.07089 0.01364 -0.02443 -654.63540 -775.26688 -303.80131 -0.01587 0.00000 0.00000 0.00000 - C 1.65580 3.80332 10.16407 -0.01987 -0.03414 0.00696 -989.28523 1114.87159 731.79280 -0.00842 0.00000 0.00000 0.00000 - C 3.04653 3.76128 10.35101 -0.00679 -0.04142 -0.00778 194.96929 131.82942 -1258.30630 0.02642 0.00000 0.00000 0.00000 - C 3.29195 -0.10112 -0.19582 -0.01155 0.06050 -0.00179 811.73205 667.71400 -1722.17969 -0.01367 0.00000 0.00000 0.00000 - C 6.06307 -0.08766 -0.07019 0.09169 0.00263 -0.03161 -1537.12836 -387.48465 -19.59883 0.02576 0.00000 0.00000 0.00000 - C 3.97056 1.26563 -0.25456 0.07293 -0.15826 0.00053 -1895.22041 -1174.99028 403.35140 0.00054 0.00000 0.00000 0.00000 - C 5.44732 1.07205 -0.30202 -0.05641 0.13357 0.04700 -538.54443 -49.07530 -736.20779 -0.01968 0.00000 0.00000 0.00000 - C 5.21715 0.12662 10.32889 0.02861 -0.04277 0.00451 1186.75122 1684.46644 -1800.73326 0.00629 0.00000 0.00000 0.00000 - C -0.44023 0.03398 10.09096 0.01905 -0.01734 0.00087 1559.05996 -1406.89016 2042.19459 0.04882 0.00000 0.00000 0.00000 - C 5.99305 1.31676 10.23192 -0.04830 0.00776 -0.02962 386.81065 1065.27747 -401.12373 -0.01814 0.00000 0.00000 0.00000 - C 7.43965 1.19387 9.94836 -0.08813 0.10720 0.04353 1815.15003 41.33879 303.50008 0.00580 0.00000 0.00000 0.00000 - C 3.33259 2.40460 -0.17924 -0.08522 0.05276 0.00242 122.17362 840.73134 857.67877 0.02247 0.00000 0.00000 0.00000 - C 6.18497 2.41061 -0.05101 -0.03420 -0.04260 -0.05964 -627.72120 -1802.13580 -129.65986 -0.01620 0.00000 0.00000 0.00000 - C 3.99073 3.62590 -0.02005 0.04144 0.00430 -0.03195 -1077.33849 -126.68278 -125.76644 -0.00771 0.00000 0.00000 0.00000 - C 5.45054 3.61361 -0.09330 -0.04925 -0.02827 0.02765 247.93609 -2017.76119 1698.13546 0.01073 0.00000 0.00000 0.00000 - C 5.17181 2.56823 10.18131 0.04976 -0.01484 0.03811 1945.07178 -230.17409 879.95750 -0.03890 0.00000 0.00000 0.00000 - C -0.44333 2.46586 10.08002 0.01449 0.02613 -0.02184 263.50529 66.94996 -118.68211 -0.01754 0.00000 0.00000 0.00000 - C 5.99820 3.80365 10.27903 -0.09726 -0.01112 -0.01126 -85.19666 -253.70896 -828.36341 0.01753 0.00000 0.00000 0.00000 - C 7.35608 3.77777 10.18027 0.03610 -0.07434 -0.00802 326.26090 -1510.62361 1423.49355 -0.00980 0.00000 0.00000 0.00000 -32 -time= 224.000 (fs) Energy= -186.42042 (Hartree) Temperature= 1804.795 (Given Temp.= 875.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.54606 0.00183 -0.18102 -0.04306 -0.11714 0.02525 -1038.31414 -1057.95570 1067.69097 -0.00146 0.00000 0.00000 0.00000 - C 1.85590 -0.07999 -0.27359 0.02360 0.03232 0.00838 -1530.69703 1142.06185 168.73534 -0.00787 0.00000 0.00000 0.00000 - C -0.27791 1.09703 -0.27877 0.04030 0.14839 -0.01463 -225.87137 753.67112 622.44909 0.01030 0.00000 0.00000 0.00000 - C 1.18075 1.21847 -0.25411 -0.03558 -0.08739 -0.01022 -1749.16202 -854.88401 -73.84599 0.00105 0.00000 0.00000 0.00000 - C 0.95111 0.11123 10.17407 0.03587 -0.03424 -0.01640 1805.92291 244.39175 -1797.95963 0.01249 0.00000 0.00000 0.00000 - C 3.78850 -0.00721 10.40133 0.04123 0.07161 -0.01560 668.62529 815.83445 575.10093 -0.00396 0.00000 0.00000 0.00000 - C 1.72874 1.27625 10.07619 -0.03970 0.02758 0.01352 -60.81615 -471.30033 404.55375 -0.00168 0.00000 0.00000 0.00000 - C 3.11460 1.24675 10.27338 -0.02154 -0.00921 0.00223 2830.86069 -855.50975 1455.90403 0.02419 0.00000 0.00000 0.00000 - C 7.53434 2.45598 -0.35685 0.03653 -0.05269 0.06019 -889.07447 212.21563 -1251.33683 -0.01577 0.00000 0.00000 0.00000 - C 1.83745 2.39783 -0.24729 0.04734 0.03904 0.00230 -583.11788 1223.13406 130.41996 -0.01378 0.00000 0.00000 0.00000 - C -0.22863 3.63909 -0.10630 -0.06658 0.01867 -0.04201 -36.09021 1181.66583 -1304.14664 -0.00482 0.00000 0.00000 0.00000 - C 1.12479 3.64060 -0.27030 0.04209 -0.00983 0.01503 -1413.98458 728.80349 -1786.93209 0.02556 0.00000 0.00000 0.00000 - C 0.99571 2.51910 10.00451 -0.00538 0.01683 0.02241 1014.36170 1457.90458 1095.75102 -0.01874 0.00000 0.00000 0.00000 - C 3.70625 2.49413 10.35796 0.08585 0.02610 -0.02194 -381.23146 -747.86680 -418.51007 -0.01643 0.00000 0.00000 0.00000 - C 1.64469 3.81346 10.17197 0.00827 -0.04514 0.00413 -1111.41770 1014.21425 789.53715 -0.00159 0.00000 0.00000 0.00000 - C 3.04827 3.76090 10.33762 -0.00697 -0.03780 -0.00444 173.91448 -37.63036 -1339.87161 0.01551 0.00000 0.00000 0.00000 - C 3.29989 -0.09164 -0.21379 -0.03200 0.05110 0.00392 794.54386 948.63019 -1796.50618 -0.01454 0.00000 0.00000 0.00000 - C 6.05097 -0.09158 -0.07173 0.09219 -0.00477 -0.02975 -1210.29812 -391.42991 -153.54706 0.02310 0.00000 0.00000 0.00000 - C 3.95394 1.24676 -0.25034 0.07631 -0.12522 -0.00113 -1661.36452 -1887.60833 421.29136 -0.00035 0.00000 0.00000 0.00000 - C 5.43935 1.07717 -0.30768 -0.05736 0.11459 0.04912 -797.19839 511.98656 -566.64639 -0.02002 0.00000 0.00000 0.00000 - C 5.23069 0.14232 10.31037 0.01814 -0.05715 0.00920 1353.39079 1569.55940 -1851.54394 0.00264 0.00000 0.00000 0.00000 - C -0.42323 0.01863 10.11221 0.00111 0.00174 -0.00564 1699.85822 -1534.55546 2125.10974 0.03739 0.00000 0.00000 0.00000 - C 5.99503 1.32815 10.22650 -0.03229 0.00250 -0.02843 198.23312 1139.30511 -541.50146 -0.01123 0.00000 0.00000 0.00000 - C 7.45479 1.19882 9.95335 -0.08583 0.08453 0.04493 1514.10970 494.77520 498.78121 -0.00091 0.00000 0.00000 0.00000 - C 3.33027 2.41556 -0.17022 -0.09140 0.02616 -0.00184 -232.25143 1095.71750 901.20014 0.02149 0.00000 0.00000 0.00000 - C 6.17701 2.39009 -0.05487 -0.02988 -0.03291 -0.05762 -796.18960 -2051.57998 -385.99961 -0.00897 0.00000 0.00000 0.00000 - C 3.98129 3.62476 -0.02270 0.05340 0.00858 -0.02941 -944.45469 -113.45869 -265.26756 -0.00296 0.00000 0.00000 0.00000 - C 5.45104 3.59146 -0.07450 -0.05595 -0.00884 0.02215 49.97120 -2215.18773 1880.57966 0.00903 0.00000 0.00000 0.00000 - C 5.19411 2.56522 10.19206 0.02727 -0.00812 0.03359 2230.26951 -301.63440 1074.76021 -0.03587 0.00000 0.00000 0.00000 - C -0.43998 2.46766 10.07787 0.02112 0.02229 -0.01786 334.81927 179.67143 -215.29914 -0.00858 0.00000 0.00000 0.00000 - C 5.99321 3.80055 10.26996 -0.08056 -0.00453 -0.00930 -498.42040 -310.41368 -907.92199 0.01459 0.00000 0.00000 0.00000 - C 7.36099 3.75895 10.19472 0.03343 -0.05708 -0.01070 491.07343 -1882.52725 1444.97163 -0.00782 0.00000 0.00000 0.00000 -32 -time= 225.000 (fs) Energy= -186.44001 (Hartree) Temperature= 2070.148 (Given Temp.= 874.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.53357 -0.01398 -0.16896 -0.02792 -0.07796 0.01764 -1249.98850 -1581.08943 1205.56557 -0.00336 0.00000 0.00000 0.00000 - C 1.84113 -0.06687 -0.27149 0.03283 0.02041 0.00422 -1477.34063 1311.77163 209.02434 -0.00950 0.00000 0.00000 0.00000 - C -0.27854 1.11102 -0.27297 0.01413 0.11512 -0.01463 -63.49102 1398.85004 579.72308 0.00774 0.00000 0.00000 0.00000 - C 1.16124 1.20600 -0.25530 -0.01578 -0.05263 -0.00812 -1950.65652 -1247.09500 -118.87651 0.00432 0.00000 0.00000 0.00000 - C 0.97121 0.11231 10.15486 0.01137 -0.03012 -0.00810 2010.35117 108.01279 -1920.36383 0.02820 0.00000 0.00000 0.00000 - C 3.79712 0.00420 10.40660 0.04739 0.04639 -0.01901 861.61250 1140.67399 526.88793 -0.00165 0.00000 0.00000 0.00000 - C 1.72645 1.27255 10.08092 -0.01265 0.04290 0.01443 -229.22340 -369.64774 473.44124 -0.01487 0.00000 0.00000 0.00000 - C 3.14285 1.23755 10.28847 -0.05834 0.00225 -0.00453 2824.94835 -919.68987 1508.77912 0.03160 0.00000 0.00000 0.00000 - C 7.52672 2.45595 -0.36721 0.04072 -0.05203 0.06216 -762.30057 -2.56766 -1036.04666 -0.02181 0.00000 0.00000 0.00000 - C 1.83343 2.41207 -0.24585 0.03641 0.01885 -0.00001 -401.87743 1423.46749 144.01852 -0.02080 0.00000 0.00000 0.00000 - C -0.23180 3.65204 -0.12149 -0.08178 0.00429 -0.03880 -316.54496 1295.28300 -1519.25448 0.00318 0.00000 0.00000 0.00000 - C 1.11199 3.64769 -0.28807 0.05595 -0.00781 0.01756 -1279.57535 709.32716 -1777.12691 0.02943 0.00000 0.00000 0.00000 - C 1.00593 2.53482 10.01673 -0.01284 -0.00034 0.02012 1022.05444 1572.02646 1222.54612 -0.02181 0.00000 0.00000 0.00000 - C 3.70593 2.48752 10.35273 0.09641 0.03692 -0.01906 -32.35024 -660.66933 -523.00540 -0.01684 0.00000 0.00000 0.00000 - C 1.63359 3.82201 10.18027 0.03830 -0.05622 0.00130 -1109.89795 855.07152 830.49274 0.00604 0.00000 0.00000 0.00000 - C 3.04977 3.75893 10.32363 -0.00401 -0.03096 -0.00024 149.87518 -197.35630 -1398.41971 0.00324 0.00000 0.00000 0.00000 - C 3.30673 -0.07972 -0.23212 -0.04957 0.03431 0.01016 683.97921 1191.38013 -1833.57425 -0.01399 0.00000 0.00000 0.00000 - C 6.04237 -0.09581 -0.07456 0.08714 -0.01021 -0.02761 -859.57023 -423.13055 -282.88480 0.01838 0.00000 0.00000 0.00000 - C 3.94004 1.22207 -0.24605 0.07651 -0.07834 -0.00199 -1390.71671 -2469.40274 429.19724 -0.00003 0.00000 0.00000 0.00000 - C 5.42874 1.08725 -0.31146 -0.05374 0.08568 0.05090 -1061.69933 1008.12589 -377.34744 -0.01981 0.00000 0.00000 0.00000 - C 5.24539 0.15608 10.29169 0.00653 -0.06936 0.01366 1469.91480 1376.60121 -1868.10066 -0.00146 0.00000 0.00000 0.00000 - C -0.40568 0.00290 10.13386 -0.01670 0.02126 -0.01258 1755.22954 -1573.02749 2164.92033 0.02389 0.00000 0.00000 0.00000 - C 5.99571 1.33999 10.21973 -0.01393 -0.00457 -0.02628 68.65326 1183.81528 -676.87437 -0.00360 0.00000 0.00000 0.00000 - C 7.46678 1.20746 9.96037 -0.08094 0.05778 0.04582 1199.13379 864.23851 702.27976 -0.00798 0.00000 0.00000 0.00000 - C 3.32404 2.42794 -0.16102 -0.09232 -0.00535 -0.00645 -622.71009 1238.18119 920.46776 0.01851 0.00000 0.00000 0.00000 - C 6.16756 2.36758 -0.06126 -0.02475 -0.01992 -0.05428 -945.31460 -2250.88616 -639.22674 -0.00099 0.00000 0.00000 0.00000 - C 3.97380 3.62396 -0.02666 0.06103 0.01320 -0.02659 -748.57107 -80.83136 -396.51191 0.00177 0.00000 0.00000 0.00000 - C 5.44921 3.56828 -0.05420 -0.05884 0.01242 0.01519 -183.29713 -2318.37065 2029.70438 0.00695 0.00000 0.00000 0.00000 - C 5.21822 2.56177 10.20454 0.00252 -0.00017 0.02802 2411.25351 -344.72526 1247.87897 -0.03073 0.00000 0.00000 0.00000 - C -0.43565 2.47044 10.07490 0.02713 0.01755 -0.01341 433.44804 278.56388 -296.58410 0.00142 0.00000 0.00000 0.00000 - C 5.98470 3.79716 10.26022 -0.05677 0.00164 -0.00694 -851.33164 -338.66343 -973.98700 0.01037 0.00000 0.00000 0.00000 - C 7.36745 3.73716 10.20915 0.02661 -0.03499 -0.01350 646.00355 -2178.23720 1443.25766 -0.00582 0.00000 0.00000 0.00000 -32 -time= 226.000 (fs) Energy= -186.44662 (Hartree) Temperature= 2240.865 (Given Temp.= 873.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.51967 -0.03334 -0.15595 -0.01373 -0.03484 0.00921 -1389.70484 -1935.77194 1301.68808 -0.00436 0.00000 0.00000 0.00000 - C 1.82745 -0.05266 -0.26919 0.03963 0.00553 -0.00025 -1367.77217 1421.30010 230.63605 -0.01092 0.00000 0.00000 0.00000 - C -0.27860 1.13007 -0.26768 -0.01284 0.07765 -0.01373 -5.73410 1905.18651 529.53685 0.00477 0.00000 0.00000 0.00000 - C 1.14072 1.19110 -0.25685 0.00427 -0.01559 -0.00598 -2052.72644 -1489.87319 -154.84790 0.00841 0.00000 0.00000 0.00000 - C 0.99216 0.11215 10.13497 -0.01524 -0.02418 -0.00043 2095.08168 -15.68227 -1989.67369 0.04197 0.00000 0.00000 0.00000 - C 3.80787 0.01775 10.41118 0.05185 0.01588 -0.02244 1075.35917 1355.43656 457.45397 0.00065 0.00000 0.00000 0.00000 - C 1.72359 1.27058 10.08635 0.01150 0.05627 0.01524 -286.28992 -197.47663 542.56050 -0.02655 0.00000 0.00000 0.00000 - C 3.16919 1.22828 10.30365 -0.08927 0.01921 -0.01060 2633.92724 -927.38736 1518.01569 0.03889 0.00000 0.00000 0.00000 - C 7.52065 2.45376 -0.37517 0.04195 -0.05001 0.06281 -606.55318 -219.74689 -795.77719 -0.02720 0.00000 0.00000 0.00000 - C 1.83086 2.42735 -0.24439 0.02492 -0.00012 -0.00241 -257.43424 1528.56049 146.75654 -0.02619 0.00000 0.00000 0.00000 - C -0.23843 3.66541 -0.13858 -0.08903 -0.01190 -0.03521 -663.70973 1337.22721 -1709.25513 0.01153 0.00000 0.00000 0.00000 - C 1.10129 3.65459 -0.30544 0.06500 -0.00486 0.02034 -1069.85721 689.91124 -1736.72978 0.03013 0.00000 0.00000 0.00000 - C 1.01581 2.55082 10.03003 -0.02042 -0.01872 0.01721 987.43445 1599.80293 1329.31852 -0.02411 0.00000 0.00000 0.00000 - C 3.70962 2.48234 10.34660 0.10192 0.04474 -0.01591 369.34165 -518.87893 -612.10773 -0.01762 0.00000 0.00000 0.00000 - C 1.62388 3.82837 10.18879 0.06747 -0.06568 -0.00136 -970.69257 636.36462 851.47425 0.01408 0.00000 0.00000 0.00000 - C 3.05113 3.75563 10.30938 0.00184 -0.02253 0.00470 135.92404 -330.20303 -1425.24792 -0.00933 0.00000 0.00000 0.00000 - C 3.31163 -0.06616 -0.25037 -0.06488 0.00923 0.01641 489.80594 1356.68683 -1825.08433 -0.01185 0.00000 0.00000 0.00000 - C 6.03726 -0.10055 -0.07859 0.07742 -0.01356 -0.02478 -511.91323 -473.60307 -403.23774 0.01182 0.00000 0.00000 0.00000 - C 3.92906 1.19364 -0.24176 0.07632 -0.02269 -0.00206 -1097.28504 -2842.13340 428.96216 0.00274 0.00000 0.00000 0.00000 - C 5.41568 1.10110 -0.31318 -0.04680 0.04906 0.05167 -1305.65514 1384.36892 -171.82862 -0.01933 0.00000 0.00000 0.00000 - C 5.26063 0.16721 10.27323 -0.00509 -0.07846 0.01759 1524.42383 1112.74384 -1845.63925 -0.00588 0.00000 0.00000 0.00000 - C -0.38850 -0.01223 10.15539 -0.03222 0.03847 -0.01955 1718.11985 -1513.51285 2152.72694 0.00956 0.00000 0.00000 0.00000 - C 5.99583 1.35186 10.21174 0.00549 -0.01395 -0.02331 11.80674 1186.73809 -798.97480 0.00393 0.00000 0.00000 0.00000 - C 7.47561 1.21867 9.96944 -0.07477 0.03053 0.04574 883.64339 1121.40648 906.63752 -0.01496 0.00000 0.00000 0.00000 - C 3.31385 2.44033 -0.15191 -0.08904 -0.03475 -0.01072 -1019.51865 1238.85156 910.76596 0.01395 0.00000 0.00000 0.00000 - C 6.15690 2.34382 -0.07004 -0.01865 -0.00301 -0.04939 -1066.16264 -2375.80912 -877.46954 0.00718 0.00000 0.00000 0.00000 - C 3.96872 3.62368 -0.03181 0.06363 0.01671 -0.02381 -507.82326 -27.24393 -514.69183 0.00523 0.00000 0.00000 0.00000 - C 5.44488 3.54518 -0.03289 -0.05812 0.03318 0.00701 -432.23203 -2309.57418 2130.90603 0.00410 0.00000 0.00000 0.00000 - C 5.24289 2.55825 10.21842 -0.02359 0.00856 0.02180 2466.51426 -351.84958 1388.09553 -0.02367 0.00000 0.00000 0.00000 - C -0.43010 2.47401 10.07132 0.03246 0.01154 -0.00875 554.68679 356.95665 -357.93187 0.01169 0.00000 0.00000 0.00000 - C 5.97366 3.79378 10.25001 -0.02868 0.00726 -0.00401 -1104.04832 -338.12187 -1020.88942 0.00556 0.00000 0.00000 0.00000 - C 7.37514 3.71352 10.22329 0.01689 -0.00893 -0.01634 769.04367 -2364.67377 1413.85216 -0.00420 0.00000 0.00000 0.00000 -32 -time= 227.000 (fs) Energy= -186.43692 (Hartree) Temperature= 2257.167 (Given Temp.= 872.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.50512 -0.05426 -0.14247 -0.00354 0.00687 0.00080 -1454.82350 -2091.61404 1347.71744 -0.00394 0.00000 0.00000 0.00000 - C 1.81534 -0.03814 -0.26688 0.04456 -0.01115 -0.00475 -1211.50008 1452.56632 231.13944 -0.01213 0.00000 0.00000 0.00000 - C -0.27919 1.15245 -0.26292 -0.03614 0.04102 -0.01225 -59.02207 2238.38748 475.86557 0.00222 0.00000 0.00000 0.00000 - C 1.12025 1.17547 -0.25865 0.02259 0.02031 -0.00397 -2047.11065 -1563.29088 -180.37184 0.01300 0.00000 0.00000 0.00000 - C 1.01261 0.11099 10.11494 -0.04019 -0.01721 0.00659 2044.17171 -116.04839 -2002.97224 0.05243 0.00000 0.00000 0.00000 - C 3.82084 0.03205 10.41485 0.05432 -0.01624 -0.02583 1296.67541 1429.24036 367.25791 0.00283 0.00000 0.00000 0.00000 - C 1.72119 1.27092 10.09244 0.03090 0.06578 0.01596 -240.32674 34.68165 609.10090 -0.03610 0.00000 0.00000 0.00000 - C 3.19198 1.21975 10.31848 -0.11276 0.04027 -0.01570 2279.19265 -853.19972 1483.13305 0.04541 0.00000 0.00000 0.00000 - C 7.51629 2.44947 -0.38057 0.03962 -0.04603 0.06203 -436.20916 -428.42658 -539.82115 -0.03167 0.00000 0.00000 0.00000 - C 1.82930 2.44272 -0.24301 0.01367 -0.01624 -0.00481 -155.65494 1537.06066 137.78894 -0.02930 0.00000 0.00000 0.00000 - C -0.24880 3.67837 -0.15723 -0.08624 -0.02965 -0.03155 -1036.80875 1295.73121 -1865.13367 0.01898 0.00000 0.00000 0.00000 - C 1.09322 3.66133 -0.32206 0.06737 -0.00139 0.02338 -806.64852 673.82104 -1662.41115 0.02738 0.00000 0.00000 0.00000 - C 1.02489 2.56613 10.04411 -0.02728 -0.03737 0.01380 908.54983 1531.55949 1408.67690 -0.02515 0.00000 0.00000 0.00000 - C 3.71756 2.47897 10.33979 0.10241 0.04872 -0.01258 794.10370 -336.40799 -681.53112 -0.01879 0.00000 0.00000 0.00000 - C 1.61691 3.83205 10.19730 0.09278 -0.07141 -0.00370 -696.63445 367.73512 851.02545 0.02214 0.00000 0.00000 0.00000 - C 3.05257 3.75137 10.29524 0.01002 -0.01403 0.01011 144.34154 -425.56033 -1413.95527 -0.02123 0.00000 0.00000 0.00000 - C 3.31387 -0.05213 -0.26805 -0.07848 -0.02309 0.02208 223.61787 1402.94627 -1767.58103 -0.00848 0.00000 0.00000 0.00000 - C 6.03532 -0.10587 -0.08367 0.06391 -0.01523 -0.02105 -193.90601 -532.60557 -508.20960 0.00396 0.00000 0.00000 0.00000 - C 3.92119 1.16411 -0.23753 0.07695 0.03650 -0.00128 -787.28060 -2952.94740 423.10537 0.00819 0.00000 0.00000 0.00000 - C 5.40061 1.11706 -0.31276 -0.03801 0.00792 0.05082 -1507.39886 1595.95435 41.56706 -0.01832 0.00000 0.00000 0.00000 - C 5.27575 0.17515 10.25540 -0.01563 -0.08368 0.02085 1512.27496 793.94350 -1783.36632 -0.01019 0.00000 0.00000 0.00000 - C -0.37255 -0.02586 10.17623 -0.04448 0.05198 -0.02626 1594.57765 -1362.88744 2084.47698 -0.00418 0.00000 0.00000 0.00000 - C 5.99618 1.36322 10.20274 0.02423 -0.02547 -0.01968 34.61805 1135.84466 -900.15736 0.01033 0.00000 0.00000 0.00000 - C 7.48140 1.23122 9.98046 -0.06793 0.00545 0.04447 578.77073 1254.60204 1101.80923 -0.02133 0.00000 0.00000 0.00000 - C 3.29990 2.45135 -0.14319 -0.08138 -0.05670 -0.01407 -1394.76232 1102.02300 871.81588 0.00837 0.00000 0.00000 0.00000 - C 6.14540 2.31980 -0.08091 -0.01148 0.01791 -0.04281 -1149.81014 -2402.24942 -1087.28081 0.01490 0.00000 0.00000 0.00000 - C 3.96625 3.62410 -0.03797 0.06064 0.01742 -0.02127 -246.97067 41.88368 -616.29794 0.00672 0.00000 0.00000 0.00000 - C 5.43813 3.52333 -0.01116 -0.05399 0.05143 -0.00200 -675.80533 -2185.55405 2172.68372 0.00013 0.00000 0.00000 0.00000 - C 5.26672 2.55507 10.23329 -0.04953 0.01740 0.01533 2383.17928 -318.43588 1486.82382 -0.01527 0.00000 0.00000 0.00000 - C -0.42317 2.47808 10.06736 0.03676 0.00416 -0.00421 692.50667 406.89010 -396.13812 0.02146 0.00000 0.00000 0.00000 - C 5.96136 3.79068 10.23957 0.00066 0.01221 -0.00061 -1229.48690 -310.02133 -1043.33761 0.00104 0.00000 0.00000 0.00000 - C 7.38358 3.68936 10.23684 0.00584 0.01946 -0.01907 843.57963 -2415.62194 1354.57757 -0.00341 0.00000 0.00000 0.00000 -32 -time= 228.000 (fs) Energy= -186.41380 (Hartree) Temperature= 2114.597 (Given Temp.= 871.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.49052 -0.07475 -0.12905 0.00203 0.04407 -0.00685 -1459.55421 -2049.06294 1342.01833 -0.00207 0.00000 0.00000 0.00000 - C 1.80514 -0.02417 -0.26478 0.04791 -0.02791 -0.00903 -1019.66561 1396.76664 210.15802 -0.01294 0.00000 0.00000 0.00000 - C -0.28126 1.17638 -0.25869 -0.05265 0.00759 -0.01037 -207.54114 2392.17836 422.33028 0.00081 0.00000 0.00000 0.00000 - C 1.10084 1.16078 -0.26060 0.03742 0.05236 -0.00221 -1940.13850 -1468.96766 -195.34524 0.01712 0.00000 0.00000 0.00000 - C 1.03125 0.10913 10.09532 -0.06017 -0.01020 0.01307 1864.62353 -186.17239 -1962.02299 0.05862 0.00000 0.00000 0.00000 - C 3.83596 0.04557 10.41744 0.05391 -0.04529 -0.02916 1511.66418 1352.59325 258.48114 0.00444 0.00000 0.00000 0.00000 - C 1.72007 1.27398 10.09915 0.04466 0.06976 0.01662 -111.37987 305.49025 670.89554 -0.04317 0.00000 0.00000 0.00000 - C 3.20997 1.21293 10.33257 -0.12784 0.06194 -0.01962 1799.05018 -681.45619 1408.51116 0.05015 0.00000 0.00000 0.00000 - C 7.51359 2.44332 -0.38337 0.03352 -0.03937 0.05972 -270.02591 -615.15091 -280.40417 -0.03476 0.00000 0.00000 0.00000 - C 1.82832 2.45732 -0.24184 0.00277 -0.02904 -0.00711 -98.27501 1459.71082 117.19883 -0.03005 0.00000 0.00000 0.00000 - C -0.26265 3.69002 -0.17706 -0.07346 -0.04808 -0.02799 -1385.14128 1164.76176 -1982.29357 0.02446 0.00000 0.00000 0.00000 - C 1.08799 3.66796 -0.33761 0.06267 0.00205 0.02647 -523.60821 663.52014 -1554.58936 0.02168 0.00000 0.00000 0.00000 - C 1.03279 2.57980 10.05867 -0.03253 -0.05502 0.01010 789.92441 1367.15453 1456.12564 -0.02451 0.00000 0.00000 0.00000 - C 3.72967 2.47764 10.33250 0.09827 0.04880 -0.00903 1210.65184 -133.38215 -728.58372 -0.01997 0.00000 0.00000 0.00000 - C 1.61382 3.83276 10.20560 0.11181 -0.07150 -0.00580 -309.61212 70.99711 830.14228 0.02977 0.00000 0.00000 0.00000 - C 3.05442 3.74657 10.28161 0.01984 -0.00646 0.01547 184.62584 -480.44988 -1362.51792 -0.03140 0.00000 0.00000 0.00000 - C 3.31286 -0.03914 -0.28469 -0.08988 -0.05849 0.02656 -101.29106 1298.28152 -1664.40000 -0.00442 0.00000 0.00000 0.00000 - C 6.03602 -0.11179 -0.08959 0.04765 -0.01582 -0.01637 70.73585 -591.72857 -591.33966 -0.00440 0.00000 0.00000 0.00000 - C 3.91654 1.13629 -0.23338 0.07749 0.09325 0.00036 -464.86867 -2782.45125 415.09193 0.01555 0.00000 0.00000 0.00000 - C 5.38407 1.13323 -0.31025 -0.02857 -0.03386 0.04812 -1653.80538 1617.75202 250.85388 -0.01637 0.00000 0.00000 0.00000 - C 5.29013 0.17959 10.23855 -0.02423 -0.08451 0.02333 1437.56367 443.75950 -1685.18381 -0.01364 0.00000 0.00000 0.00000 - C -0.35855 -0.03726 10.19585 -0.05314 0.06131 -0.03233 1400.43672 -1139.41175 1962.24566 -0.01608 0.00000 0.00000 0.00000 - C 5.99752 1.37345 10.19299 0.04028 -0.03802 -0.01559 134.21092 1023.18921 -974.97964 0.01491 0.00000 0.00000 0.00000 - C 7.48435 1.24390 9.99324 -0.06046 -0.01578 0.04195 294.91561 1268.54086 1277.70122 -0.02663 0.00000 0.00000 0.00000 - C 3.28270 2.45996 -0.13511 -0.06864 -0.06897 -0.01624 -1720.61207 860.91804 808.07022 0.00254 0.00000 0.00000 0.00000 - C 6.13351 2.29668 -0.09347 -0.00341 0.04190 -0.03470 -1189.32703 -2312.10034 -1256.11939 0.02153 0.00000 0.00000 0.00000 - C 3.96630 3.62524 -0.04497 0.05191 0.01443 -0.01903 4.55272 113.37217 -699.59403 0.00619 0.00000 0.00000 0.00000 - C 5.42919 3.50374 0.01033 -0.04676 0.06591 -0.01153 -893.68219 -1958.77734 2149.80733 -0.00487 0.00000 0.00000 0.00000 - C 5.28835 2.55262 10.24869 -0.07326 0.02514 0.00882 2162.86982 -244.58388 1540.03526 -0.00642 0.00000 0.00000 0.00000 - C -0.41478 2.48229 10.06325 0.03941 -0.00426 0.00002 839.22317 421.28770 -410.62552 0.03003 0.00000 0.00000 0.00000 - C 5.94918 3.78810 10.22919 0.02848 0.01603 0.00315 -1218.41212 -257.57847 -1038.60127 -0.00236 0.00000 0.00000 0.00000 - C 7.39219 3.66617 10.24951 -0.00503 0.04804 -0.02159 861.89191 -2319.00019 1266.93355 -0.00375 0.00000 0.00000 0.00000 -32 -time= 229.000 (fs) Energy= -186.38491 (Hartree) Temperature= 1863.432 (Given Temp.= 870.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.47628 -0.09306 -0.11615 0.00423 0.07473 -0.01334 -1424.80285 -1831.40164 1289.75014 0.00073 0.00000 0.00000 0.00000 - C 1.79709 -0.01160 -0.26308 0.04959 -0.04282 -0.01288 -804.92101 1257.11883 169.44988 -0.01279 0.00000 0.00000 0.00000 - C -0.28546 1.20018 -0.25497 -0.06050 -0.02253 -0.00819 -419.48066 2379.98457 372.29254 0.00095 0.00000 0.00000 0.00000 - C 1.08333 1.14850 -0.26261 0.04778 0.07857 -0.00074 -1751.72619 -1227.86167 -200.75687 0.01952 0.00000 0.00000 0.00000 - C 1.04710 0.10688 10.07659 -0.07315 -0.00417 0.01955 1584.33869 -224.59572 -1872.85900 0.06004 0.00000 0.00000 0.00000 - C 3.85301 0.05700 10.41878 0.04907 -0.06664 -0.03239 1705.18649 1142.54572 134.44242 0.00503 0.00000 0.00000 0.00000 - C 1.72081 1.27984 10.10642 0.05259 0.06742 0.01699 73.60786 585.77951 726.95242 -0.04754 0.00000 0.00000 0.00000 - C 3.22240 1.20878 10.34560 -0.13375 0.07958 -0.02246 1242.72730 -415.34822 1302.71762 0.05221 0.00000 0.00000 0.00000 - C 7.51231 2.43567 -0.38368 0.02364 -0.02946 0.05591 -127.82485 -765.33521 -30.53051 -0.03574 0.00000 0.00000 0.00000 - C 1.82747 2.47046 -0.24098 -0.00807 -0.03882 -0.00927 -85.13251 1314.32296 86.06152 -0.02862 0.00000 0.00000 0.00000 - C -0.27926 3.69949 -0.19767 -0.05292 -0.06539 -0.02477 -1661.05488 946.70741 -2060.99962 0.02719 0.00000 0.00000 0.00000 - C 1.08541 3.67456 -0.35179 0.05209 0.00485 0.02929 -257.35501 659.92861 -1417.90582 0.01425 0.00000 0.00000 0.00000 - C 1.03922 2.59097 10.07339 -0.03530 -0.07034 0.00645 642.34784 1116.97933 1471.23702 -0.02209 0.00000 0.00000 0.00000 - C 3.74558 2.47833 10.32498 0.09022 0.04555 -0.00524 1591.35228 68.97363 -752.30686 -0.02060 0.00000 0.00000 0.00000 - C 1.61536 3.83053 10.21351 0.12313 -0.06513 -0.00805 154.10784 -223.24001 791.44323 0.03638 0.00000 0.00000 0.00000 - C 3.05704 3.74159 10.26887 0.03067 -0.00017 0.02042 262.57205 -498.22795 -1274.38709 -0.03895 0.00000 0.00000 0.00000 - C 3.30818 -0.02879 -0.29994 -0.09698 -0.08969 0.02970 -467.72175 1035.15899 -1525.33963 -0.00083 0.00000 0.00000 0.00000 - C 6.03867 -0.11825 -0.09606 0.02962 -0.01569 -0.01092 264.67460 -645.82710 -647.60793 -0.01236 0.00000 0.00000 0.00000 - C 3.91515 1.11279 -0.22929 0.07494 0.13984 0.00269 -138.97510 -2350.05501 409.14263 0.02323 0.00000 0.00000 0.00000 - C 5.36666 1.14773 -0.30582 -0.01883 -0.07206 0.04385 -1740.91491 1449.72591 443.56823 -0.01323 0.00000 0.00000 0.00000 - C 5.30325 0.18048 10.22296 -0.03027 -0.08096 0.02514 1312.27017 89.49837 -1558.98270 -0.01553 0.00000 0.00000 0.00000 - C -0.34698 -0.04593 10.21380 -0.05840 0.06681 -0.03742 1157.36854 -867.61506 1794.38662 -0.02537 0.00000 0.00000 0.00000 - C 6.00049 1.38194 10.18278 0.05178 -0.04969 -0.01115 296.80228 848.91047 -1021.09301 0.01750 0.00000 0.00000 0.00000 - C 7.48477 1.25571 10.00750 -0.05214 -0.03231 0.03834 41.85317 1180.91101 1426.55876 -0.03046 0.00000 0.00000 0.00000 - C 3.26299 2.46559 -0.12784 -0.05057 -0.07219 -0.01738 -1970.69032 562.76188 727.01108 -0.00280 0.00000 0.00000 0.00000 - C 6.12169 2.27570 -0.10722 0.00491 0.06665 -0.02563 -1181.77796 -2098.59291 -1375.45457 0.02631 0.00000 0.00000 0.00000 - C 3.96847 3.62694 -0.05262 0.03787 0.00808 -0.01699 217.16639 170.45740 -764.80545 0.00453 0.00000 0.00000 0.00000 - C 5.41850 3.48721 0.03097 -0.03680 0.07597 -0.02130 -1069.07987 -1653.27048 2063.77286 -0.01035 0.00000 0.00000 0.00000 - C 5.30658 2.55125 10.26417 -0.09241 0.03040 0.00241 1823.58631 -137.15594 1548.38629 0.00181 0.00000 0.00000 0.00000 - C -0.40493 2.48626 10.05922 0.03959 -0.01289 0.00388 985.49747 396.19491 -402.99493 0.03683 0.00000 0.00000 0.00000 - C 5.93838 3.78623 10.21912 0.05265 0.01826 0.00691 -1079.66695 -187.24493 -1006.79064 -0.00415 0.00000 0.00000 0.00000 - C 7.40045 3.64537 10.26106 -0.01436 0.07434 -0.02383 825.66554 -2080.18765 1155.64138 -0.00511 0.00000 0.00000 0.00000 -32 -time= 230.000 (fs) Energy= -186.35929 (Hartree) Temperature= 1582.680 (Given Temp.= 869.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.46259 -0.10783 -0.10415 0.00547 0.09744 -0.01847 -1368.90512 -1476.96978 1200.44877 0.00366 0.00000 0.00000 0.00000 - C 1.79128 -0.00111 -0.26196 0.04904 -0.05407 -0.01619 -580.84721 1048.38083 112.36875 -0.01104 0.00000 0.00000 0.00000 - C -0.29201 1.22241 -0.25168 -0.05930 -0.05031 -0.00574 -654.82505 2223.58249 328.86403 0.00259 0.00000 0.00000 0.00000 - C 1.06823 1.13976 -0.26460 0.05370 0.09781 0.00045 -1509.37148 -874.16338 -198.29429 0.01938 0.00000 0.00000 0.00000 - C 1.05953 0.10453 10.05917 -0.07855 0.00014 0.02637 1243.07555 -235.52655 -1742.30256 0.05685 0.00000 0.00000 0.00000 - C 3.87160 0.06540 10.41877 0.03845 -0.07715 -0.03530 1859.09502 839.77828 -1.23604 0.00421 0.00000 0.00000 0.00000 - C 1.72367 1.28829 10.11418 0.05514 0.05893 0.01684 286.09621 844.84747 776.59598 -0.04917 0.00000 0.00000 0.00000 - C 3.22903 1.20799 10.35735 -0.12992 0.08925 -0.02438 663.53807 -79.54846 1175.85926 0.05112 0.00000 0.00000 0.00000 - C 7.51203 2.42702 -0.38169 0.01034 -0.01600 0.05077 -27.94136 -864.74273 198.36794 -0.03387 0.00000 0.00000 0.00000 - C 1.82631 2.48167 -0.24052 -0.01914 -0.04605 -0.01128 -115.73604 1120.33930 45.98066 -0.02531 0.00000 0.00000 0.00000 - C -0.29758 3.70603 -0.21873 -0.02849 -0.07927 -0.02182 -1831.85858 654.31992 -2106.12138 0.02680 0.00000 0.00000 0.00000 - C 1.08504 3.68118 -0.36439 0.03768 0.00644 0.03153 -37.92821 661.81550 -1259.97182 0.00649 0.00000 0.00000 0.00000 - C 1.04403 2.59897 10.08796 -0.03505 -0.08180 0.00316 480.96931 799.80324 1457.73075 -0.01802 0.00000 0.00000 0.00000 - C 3.76474 2.48086 10.31745 0.07895 0.03977 -0.00123 1916.19848 252.85917 -753.21426 -0.02005 0.00000 0.00000 0.00000 - C 1.62188 3.82570 10.22088 0.12605 -0.05303 -0.01077 652.11705 -482.84246 737.20707 0.04142 0.00000 0.00000 0.00000 - C 3.06085 3.73673 10.25731 0.04196 0.00500 0.02463 380.55354 -485.44725 -1156.52527 -0.04338 0.00000 0.00000 0.00000 - C 3.29967 -0.02238 -0.31357 -0.09638 -0.10854 0.03198 -850.56489 641.29426 -1362.80590 0.00085 0.00000 0.00000 0.00000 - C 6.04245 -0.12517 -0.10281 0.01070 -0.01492 -0.00494 378.30549 -692.32989 -674.52875 -0.01892 0.00000 0.00000 0.00000 - C 3.91686 1.09563 -0.22520 0.06504 0.16869 0.00501 170.45343 -1716.01590 409.09496 0.02932 0.00000 0.00000 0.00000 - C 5.34895 1.15890 -0.29971 -0.00804 -0.10264 0.03878 -1770.50987 1116.51117 610.44855 -0.00865 0.00000 0.00000 0.00000 - C 5.31478 0.17805 10.20882 -0.03351 -0.07358 0.02628 1153.25512 -243.13782 -1414.13946 -0.01541 0.00000 0.00000 0.00000 - C -0.33810 -0.05165 10.22973 -0.06070 0.06907 -0.04148 887.83636 -571.61246 1593.17490 -0.03174 0.00000 0.00000 0.00000 - C 6.00549 1.38817 10.17239 0.05723 -0.05833 -0.00633 499.93728 623.24030 -1038.84653 0.01824 0.00000 0.00000 0.00000 - C 7.48305 1.26588 10.02294 -0.04261 -0.04399 0.03383 -171.91881 1017.12024 1544.29143 -0.03241 0.00000 0.00000 0.00000 - C 3.24175 2.46812 -0.12148 -0.02767 -0.06892 -0.01770 -2123.48835 253.07817 636.47949 -0.00712 0.00000 0.00000 0.00000 - C 6.11039 2.25800 -0.12165 0.01225 0.08893 -0.01636 -1129.71968 -1769.90539 -1442.64261 0.02858 0.00000 0.00000 0.00000 - C 3.97213 3.62893 -0.06075 0.01950 -0.00033 -0.01501 365.74136 198.79307 -813.33235 0.00311 0.00000 0.00000 0.00000 - C 5.40660 3.47422 0.05018 -0.02468 0.08163 -0.03097 -1190.17025 -1298.64471 1921.02577 -0.01588 0.00000 0.00000 0.00000 - C 5.32056 2.55115 10.27933 -0.10480 0.03196 -0.00396 1397.29114 -9.44641 1516.31304 0.00839 0.00000 0.00000 0.00000 - C -0.39372 2.48959 10.05546 0.03632 -0.02046 0.00760 1120.26403 332.88125 -376.20618 0.04132 0.00000 0.00000 0.00000 - C 5.93003 3.78515 10.20961 0.07198 0.01835 0.01052 -835.67300 -107.69647 -951.27730 -0.00424 0.00000 0.00000 0.00000 - C 7.40790 3.62816 10.27133 -0.02105 0.09589 -0.02592 744.73047 -1720.61500 1027.19334 -0.00715 0.00000 0.00000 0.00000 -32 -time= 231.000 (fs) Energy= -186.34358 (Hartree) Temperature= 1343.480 (Given Temp.= 868.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.44958 -0.11814 -0.09330 0.00822 0.11122 -0.02272 -1300.65047 -1031.22254 1085.02428 0.00590 0.00000 0.00000 0.00000 - C 1.78766 0.00682 -0.26153 0.04580 -0.06038 -0.01885 -361.96052 793.35251 42.79582 -0.00748 0.00000 0.00000 0.00000 - C -0.30075 1.24185 -0.24874 -0.05007 -0.07656 -0.00313 -873.85875 1944.34650 294.50653 0.00541 0.00000 0.00000 0.00000 - C 1.05583 1.13529 -0.26649 0.05591 0.10956 0.00138 -1240.34497 -447.16405 -189.78615 0.01629 0.00000 0.00000 0.00000 - C 1.06835 0.10226 10.04340 -0.07708 0.00245 0.03366 882.01304 -227.01850 -1576.56454 0.04965 0.00000 0.00000 0.00000 - C 3.89113 0.07038 10.41732 0.02177 -0.07642 -0.03760 1952.94675 497.95964 -144.69448 0.00195 0.00000 0.00000 0.00000 - C 1.72868 1.29885 10.12237 0.05310 0.04543 0.01604 500.64965 1056.02927 818.98123 -0.04810 0.00000 0.00000 0.00000 - C 3.23016 1.21084 10.36773 -0.11660 0.08955 -0.02568 113.11750 285.92778 1037.23852 0.04688 0.00000 0.00000 0.00000 - C 7.51218 2.41801 -0.37771 -0.00556 0.00059 0.04454 15.05357 -900.72788 398.10646 -0.02895 0.00000 0.00000 0.00000 - C 1.82441 2.49062 -0.24053 -0.03035 -0.05116 -0.01306 -189.65112 895.52163 -1.41312 -0.02066 0.00000 0.00000 0.00000 - C -0.31644 3.70913 -0.23997 -0.00443 -0.08722 -0.01858 -1886.09486 310.11672 -2124.02559 0.02347 0.00000 0.00000 0.00000 - C 1.08620 3.68784 -0.37528 0.02162 0.00630 0.03296 116.51495 665.77475 -1089.45170 -0.00040 0.00000 0.00000 0.00000 - C 1.04725 2.60337 10.10218 -0.03130 -0.08800 0.00051 322.34629 440.42405 1421.59717 -0.01265 0.00000 0.00000 0.00000 - C 3.78647 2.48492 10.31012 0.06493 0.03234 0.00292 2172.74974 406.06119 -732.88293 -0.01793 0.00000 0.00000 0.00000 - C 1.63331 3.81888 10.22757 0.12068 -0.03737 -0.01411 1142.60370 -682.19311 668.65457 0.04441 0.00000 0.00000 0.00000 - C 3.06623 3.73224 10.24713 0.05322 0.00938 0.02793 538.32656 -448.78632 -1017.52403 -0.04449 0.00000 0.00000 0.00000 - C 3.28754 -0.02059 -0.32544 -0.08562 -0.11035 0.03421 -1213.74575 178.53422 -1187.00363 -0.00013 0.00000 0.00000 0.00000 - C 6.04654 -0.13247 -0.10953 -0.00829 -0.01336 0.00117 409.10389 -729.72129 -671.94569 -0.02315 0.00000 0.00000 0.00000 - C 3.92115 1.08590 -0.22104 0.04465 0.17593 0.00649 429.11390 -972.62043 415.73926 0.03243 0.00000 0.00000 0.00000 - C 5.33152 1.16551 -0.29224 0.00544 -0.12250 0.03369 -1743.67250 661.75234 747.57296 -0.00277 0.00000 0.00000 0.00000 - C 5.32457 0.17271 10.19622 -0.03401 -0.06306 0.02676 978.28332 -534.06801 -1259.78332 -0.01328 0.00000 0.00000 0.00000 - C -0.33199 -0.05436 10.24344 -0.06047 0.06871 -0.04458 611.27086 -271.60145 1371.03656 -0.03509 0.00000 0.00000 0.00000 - C 6.01265 1.39182 10.16210 0.05590 -0.06241 -0.00106 715.79755 365.18114 -1029.67027 0.01734 0.00000 0.00000 0.00000 - C 7.47966 1.27392 10.03924 -0.03165 -0.05108 0.02870 -339.36096 804.12511 1629.94069 -0.03219 0.00000 0.00000 0.00000 - C 3.22011 2.46776 -0.11605 -0.00152 -0.06199 -0.01753 -2164.61301 -35.59155 543.16621 -0.00999 0.00000 0.00000 0.00000 - C 6.09997 2.24451 -0.13626 0.01706 0.10551 -0.00766 -1041.93143 -1348.92015 -1460.66529 0.02797 0.00000 0.00000 0.00000 - C 3.97646 3.63084 -0.06922 -0.00164 -0.00905 -0.01305 432.73996 190.78300 -846.99033 0.00297 0.00000 0.00000 0.00000 - C 5.39409 3.46499 0.06749 -0.01113 0.08334 -0.04007 -1250.47601 -923.14722 1730.60878 -0.02091 0.00000 0.00000 0.00000 - C 5.32980 2.55236 10.29383 -0.10913 0.02928 -0.01042 924.30716 120.82340 1449.29328 0.01273 0.00000 0.00000 0.00000 - C -0.38142 2.49197 10.05213 0.02903 -0.02572 0.01139 1230.28661 238.51882 -332.66459 0.04328 0.00000 0.00000 0.00000 - C 5.92488 3.78486 10.20084 0.08602 0.01596 0.01380 -514.99543 -29.47261 -876.52961 -0.00295 0.00000 0.00000 0.00000 - C 7.41424 3.61543 10.28021 -0.02442 0.11097 -0.02808 634.13079 -1272.97697 887.33295 -0.00956 0.00000 0.00000 0.00000 -32 -time= 232.000 (fs) Energy= -186.33968 (Hartree) Temperature= 1182.186 (Given Temp.= 867.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.43740 -0.12355 -0.08378 0.01409 0.11561 -0.02670 -1217.93985 -540.96836 951.68278 0.00693 0.00000 0.00000 0.00000 - C 1.78604 0.01200 -0.26188 0.03949 -0.06128 -0.02082 -162.47366 518.34705 -35.26695 -0.00244 0.00000 0.00000 0.00000 - C -0.31118 1.25745 -0.24603 -0.03509 -0.10109 -0.00049 -1043.80546 1560.02763 270.65726 0.00876 0.00000 0.00000 0.00000 - C 1.04617 1.13543 -0.26826 0.05558 0.11393 0.00213 -966.50516 14.19311 -176.98166 0.01052 0.00000 0.00000 0.00000 - C 1.07371 0.10017 10.02960 -0.06998 0.00291 0.04126 535.89847 -208.44778 -1380.20460 0.03946 0.00000 0.00000 0.00000 - C 3.91080 0.07207 10.41440 0.00022 -0.06676 -0.03897 1967.10458 169.12418 -291.71165 -0.00148 0.00000 0.00000 0.00000 - C 1.73565 1.31085 10.13090 0.04725 0.02860 0.01448 697.00586 1200.23105 852.96058 -0.04459 0.00000 0.00000 0.00000 - C 3.22652 1.21723 10.37666 -0.09539 0.08176 -0.02663 -364.11533 638.31873 893.69925 0.03996 0.00000 0.00000 0.00000 - C 7.51210 2.40937 -0.37207 -0.02271 0.01903 0.03764 -8.07898 -864.12370 563.65305 -0.02127 0.00000 0.00000 0.00000 - C 1.82136 2.49716 -0.24107 -0.04115 -0.05447 -0.01464 -305.56551 654.01769 -54.31585 -0.01526 0.00000 0.00000 0.00000 - C -0.33477 3.70858 -0.26115 0.01591 -0.08751 -0.01441 -1832.49626 -55.40376 -2118.78434 0.01777 0.00000 0.00000 0.00000 - C 1.08820 3.69450 -0.38442 0.00568 0.00417 0.03351 199.76691 666.08519 -914.40388 -0.00566 0.00000 0.00000 0.00000 - C 1.04908 2.60404 10.11588 -0.02391 -0.08796 -0.00141 183.14494 66.80041 1369.70324 -0.00644 0.00000 0.00000 0.00000 - C 3.81001 2.49014 10.30319 0.04837 0.02406 0.00699 2353.64503 521.84672 -693.20309 -0.01415 0.00000 0.00000 0.00000 - C 1.64919 3.81080 10.23343 0.10775 -0.02090 -0.01800 1588.73100 -807.84956 586.03613 0.04498 0.00000 0.00000 0.00000 - C 3.07357 3.72831 10.23847 0.06397 0.01336 0.03029 733.74207 -393.71589 -865.59898 -0.04244 0.00000 0.00000 0.00000 - C 3.27239 -0.02335 -0.33547 -0.06501 -0.09651 0.03699 -1514.96493 -275.82925 -1003.19910 -0.00347 0.00000 0.00000 0.00000 - C 6.05014 -0.14003 -0.11594 -0.02639 -0.01078 0.00710 359.95233 -756.20412 -641.68476 -0.02438 0.00000 0.00000 0.00000 - C 3.92709 1.08368 -0.21678 0.01400 0.16363 0.00651 593.90900 -222.11036 426.28388 0.03235 0.00000 0.00000 0.00000 - C 5.31496 1.16691 -0.28368 0.02291 -0.13025 0.02903 -1655.45057 139.78683 855.83927 0.00356 0.00000 0.00000 0.00000 - C 5.33260 0.16502 10.18519 -0.03190 -0.05033 0.02657 803.19577 -769.55868 -1103.41873 -0.00956 0.00000 0.00000 0.00000 - C -0.32856 -0.05419 10.25482 -0.05818 0.06625 -0.04680 342.78458 17.41891 1138.18656 -0.03561 0.00000 0.00000 0.00000 - C 6.02180 1.39280 10.15215 0.04791 -0.06157 0.00481 915.35572 98.17689 -994.90414 0.01503 0.00000 0.00000 0.00000 - C 7.47511 1.27959 10.05609 -0.01930 -0.05409 0.02312 -454.86719 566.44293 1684.49738 -0.02978 0.00000 0.00000 0.00000 - C 3.19922 2.46491 -0.11153 0.02556 -0.05367 -0.01708 -2088.62420 -285.66708 451.46729 -0.01131 0.00000 0.00000 0.00000 - C 6.09064 2.23581 -0.15062 0.01804 0.11409 0.00012 -933.18409 -869.74557 -1436.28104 0.02449 0.00000 0.00000 0.00000 - C 3.98055 3.63230 -0.07790 -0.02365 -0.01657 -0.01112 409.65702 146.85160 -867.79015 0.00430 0.00000 0.00000 0.00000 - C 5.38161 3.45949 0.08251 0.00281 0.08160 -0.04824 -1248.16531 -550.05113 1502.39947 -0.02489 0.00000 0.00000 0.00000 - C 5.33427 2.55471 10.30735 -0.10485 0.02289 -0.01714 446.57327 235.02403 1352.02552 0.01474 0.00000 0.00000 0.00000 - C -0.36841 2.49322 10.04940 0.01751 -0.02788 0.01554 1301.31480 125.15939 -273.82590 0.04282 0.00000 0.00000 0.00000 - C 5.92341 3.78522 10.19297 0.09482 0.01108 0.01683 -146.54026 36.39226 -787.28232 -0.00079 0.00000 0.00000 0.00000 - C 7.41935 3.60769 10.28760 -0.02426 0.11866 -0.03048 510.99542 -774.56937 739.76547 -0.01214 0.00000 0.00000 0.00000 -32 -time= 233.000 (fs) Energy= -186.34548 (Hartree) Temperature= 1096.677 (Given Temp.= 866.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.42629 -0.12406 -0.07573 0.02314 0.11119 -0.03089 -1111.14467 -50.65016 804.69851 0.00645 0.00000 0.00000 0.00000 - C 1.78608 0.01449 -0.26306 0.03019 -0.05705 -0.02207 4.09162 249.00990 -118.15200 0.00341 0.00000 0.00000 0.00000 - C -0.32262 1.26832 -0.24345 -0.01756 -0.12229 0.00187 -1143.31467 1086.91729 257.62020 0.01185 0.00000 0.00000 0.00000 - C 1.03915 1.14018 -0.26987 0.05370 0.11144 0.00272 -701.94353 475.04603 -161.12630 0.00299 0.00000 0.00000 0.00000 - C 1.07601 0.09829 10.01803 -0.05885 0.00194 0.04873 230.56956 -188.16273 -1156.75120 0.02736 0.00000 0.00000 0.00000 - C 3.92967 0.07098 10.41003 -0.02374 -0.05190 -0.03926 1887.66260 -108.17237 -437.64235 -0.00558 0.00000 0.00000 0.00000 - C 1.74425 1.32352 10.13967 0.03846 0.01013 0.01220 859.90310 1267.05402 876.79171 -0.03899 0.00000 0.00000 0.00000 - C 3.21916 1.22666 10.38416 -0.06870 0.06869 -0.02742 -735.62589 943.41473 749.34431 0.03116 0.00000 0.00000 0.00000 - C 7.51110 2.40185 -0.36514 -0.03908 0.03674 0.03057 -99.73318 -751.77172 693.08074 -0.01161 0.00000 0.00000 0.00000 - C 1.81676 2.50123 -0.24219 -0.05032 -0.05608 -0.01588 -459.75603 406.69564 -111.39262 -0.00966 0.00000 0.00000 0.00000 - C -0.35170 3.70450 -0.28206 0.03080 -0.07971 -0.00880 -1693.27584 -407.57955 -2090.64823 0.01053 0.00000 0.00000 0.00000 - C 1.09034 3.70105 -0.39184 -0.00899 -0.00003 0.03318 214.59607 655.78715 -741.34765 -0.00900 0.00000 0.00000 0.00000 - C 1.04987 2.60112 10.12896 -0.01327 -0.08147 -0.00262 78.82496 -292.18119 1308.09101 0.00018 0.00000 0.00000 0.00000 - C 3.83454 2.49612 10.29682 0.02945 0.01556 0.01079 2453.43751 598.00050 -636.57518 -0.00885 0.00000 0.00000 0.00000 - C 1.66880 3.80220 10.23832 0.08852 -0.00613 -0.02209 1960.24650 -859.53668 489.21173 0.04288 0.00000 0.00000 0.00000 - C 3.08320 3.72507 10.23140 0.07356 0.01718 0.03170 962.87986 -323.53979 -707.57417 -0.03773 0.00000 0.00000 0.00000 - C 3.25522 -0.02991 -0.34360 -0.03790 -0.07305 0.04027 -1716.42767 -655.46457 -812.41656 -0.00809 0.00000 0.00000 0.00000 - C 6.05253 -0.14772 -0.12181 -0.04242 -0.00703 0.01256 238.34508 -768.99582 -586.73375 -0.02249 0.00000 0.00000 0.00000 - C 3.93335 1.08818 -0.21242 -0.02266 0.13843 0.00521 626.35859 449.67862 435.26729 0.02978 0.00000 0.00000 0.00000 - C 5.30001 1.16298 -0.27429 0.04402 -0.12642 0.02500 -1495.08980 -393.46414 938.49529 0.00924 0.00000 0.00000 0.00000 - C 5.33901 0.15560 10.17568 -0.02756 -0.03641 0.02577 641.17453 -941.97138 -950.77081 -0.00481 0.00000 0.00000 0.00000 - C -0.32763 -0.05134 10.26384 -0.05419 0.06210 -0.04813 93.13922 285.02336 902.15877 -0.03372 0.00000 0.00000 0.00000 - C 6.03252 1.39125 10.14280 0.03425 -0.05666 0.01108 1072.00481 -155.20020 -934.80281 0.01164 0.00000 0.00000 0.00000 - C 7.46996 1.28283 10.07318 -0.00583 -0.05358 0.01739 -514.48117 324.24703 1709.36464 -0.02546 0.00000 0.00000 0.00000 - C 3.18022 2.45999 -0.10789 0.05091 -0.04524 -0.01669 -1899.83475 -491.35574 363.85514 -0.01135 0.00000 0.00000 0.00000 - C 6.08242 2.23209 -0.16439 0.01490 0.11411 0.00702 -822.01815 -372.14507 -1377.14481 0.01870 0.00000 0.00000 0.00000 - C 3.98352 3.63304 -0.08667 -0.04458 -0.02211 -0.00924 297.12676 73.75399 -877.38550 0.00671 0.00000 0.00000 0.00000 - C 5.36975 3.45752 0.09497 0.01593 0.07710 -0.05526 -1185.84926 -197.09691 1245.67768 -0.02746 0.00000 0.00000 0.00000 - C 5.33430 2.55789 10.31962 -0.09222 0.01413 -0.02407 3.68623 318.13489 1227.39280 0.01479 0.00000 0.00000 0.00000 - C -0.35522 2.49329 10.04740 0.00255 -0.02667 0.02003 1319.10966 7.14039 -199.71586 0.04021 0.00000 0.00000 0.00000 - C 5.92585 3.78602 10.18610 0.09861 0.00414 0.01957 243.47506 79.76204 -686.97641 0.00160 0.00000 0.00000 0.00000 - C 7.42327 3.60506 10.29347 -0.02089 0.11907 -0.03314 391.86287 -262.37756 586.10639 -0.01468 0.00000 0.00000 0.00000 -32 -time= 234.000 (fs) Energy= -186.35732 (Hartree) Temperature= 1063.144 (Given Temp.= 865.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.41659 -0.12005 -0.06928 0.03392 0.09958 -0.03553 -969.90885 401.35946 645.19749 0.00447 0.00000 0.00000 0.00000 - C 1.78734 0.01457 -0.26509 0.01855 -0.04870 -0.02262 126.03836 7.50051 -202.39338 0.00924 0.00000 0.00000 0.00000 - C -0.33427 1.27378 -0.24091 -0.00104 -0.13726 0.00362 -1165.35573 545.51366 254.12823 0.01382 0.00000 0.00000 0.00000 - C 1.03460 1.14923 -0.27131 0.05080 0.10282 0.00314 -454.61915 905.51949 -143.22090 -0.00503 0.00000 0.00000 0.00000 - C 1.07584 0.09657 10.00893 -0.04517 0.00011 0.05557 -17.45644 -172.25477 -910.00078 0.01431 0.00000 0.00000 0.00000 - C 3.94678 0.06785 10.40425 -0.04716 -0.03549 -0.03848 1710.62268 -313.51911 -577.71873 -0.00986 0.00000 0.00000 0.00000 - C 1.75403 1.33606 10.14856 0.02739 -0.00841 0.00934 978.58594 1253.66968 888.53628 -0.03165 0.00000 0.00000 0.00000 - C 3.20934 1.23847 10.39022 -0.03921 0.05330 -0.02801 -982.04753 1180.85477 606.25381 0.02127 0.00000 0.00000 0.00000 - C 7.50857 2.39614 -0.35727 -0.05227 0.05039 0.02384 -253.60862 -570.91881 787.03705 -0.00112 0.00000 0.00000 0.00000 - C 1.81032 2.50285 -0.24390 -0.05624 -0.05593 -0.01665 -643.65921 162.35753 -170.87950 -0.00426 0.00000 0.00000 0.00000 - C -0.36666 3.69737 -0.30243 0.04029 -0.06490 -0.00179 -1496.07367 -712.59509 -2036.60446 0.00275 0.00000 0.00000 0.00000 - C 1.09203 3.70733 -0.39759 -0.02174 -0.00604 0.03210 169.00923 627.53238 -575.31943 -0.01050 0.00000 0.00000 0.00000 - C 1.05009 2.59503 10.14137 -0.00053 -0.06924 -0.00331 21.71936 -609.27811 1241.36176 0.00685 0.00000 0.00000 0.00000 - C 3.85921 2.50247 10.29116 0.00840 0.00742 0.01410 2467.32702 635.27822 -565.64698 -0.00231 0.00000 0.00000 0.00000 - C 1.69114 3.79373 10.24211 0.06485 0.00553 -0.02593 2234.29839 -847.50660 378.84953 0.03824 0.00000 0.00000 0.00000 - C 3.09539 3.72267 10.22591 0.08114 0.02088 0.03217 1219.17711 -240.17266 -548.99260 -0.03106 0.00000 0.00000 0.00000 - C 3.23726 -0.03914 -0.34975 -0.00894 -0.04684 0.04344 -1796.18529 -922.93383 -614.65629 -0.01267 0.00000 0.00000 0.00000 - C 6.05309 -0.15536 -0.12692 -0.05490 -0.00215 0.01740 56.46474 -764.45954 -510.77759 -0.01784 0.00000 0.00000 0.00000 - C 3.93843 1.09808 -0.20805 -0.05871 0.10779 0.00312 507.78891 990.45215 437.66199 0.02578 0.00000 0.00000 0.00000 - C 5.28748 1.15410 -0.26430 0.06588 -0.11327 0.02151 -1252.90928 -888.07446 999.36848 0.01332 0.00000 0.00000 0.00000 - C 5.34403 0.14511 10.16762 -0.02150 -0.02239 0.02448 502.15770 -1048.88576 -805.73687 0.00033 0.00000 0.00000 0.00000 - C -0.32893 -0.04610 10.27053 -0.04870 0.05654 -0.04856 -130.13269 524.02775 668.71904 -0.03004 0.00000 0.00000 0.00000 - C 6.04417 1.38747 10.13430 0.01650 -0.04916 0.01746 1164.56099 -377.78231 -849.89817 0.00751 0.00000 0.00000 0.00000 - C 7.46480 1.28377 10.09025 0.00810 -0.05024 0.01174 -516.04377 93.54434 1706.42227 -0.01965 0.00000 0.00000 0.00000 - C 3.16410 2.45346 -0.10509 0.07167 -0.03715 -0.01662 -1612.42350 -653.34107 280.72617 -0.01060 0.00000 0.00000 0.00000 - C 6.07515 2.23314 -0.17729 0.00856 0.10656 0.01323 -726.49826 105.47989 -1289.70306 0.01175 0.00000 0.00000 0.00000 - C 3.98456 3.63285 -0.09544 -0.06246 -0.02554 -0.00727 104.00908 -18.88445 -877.13732 0.00944 0.00000 0.00000 0.00000 - C 5.35905 3.45875 0.10465 0.02684 0.07061 -0.06115 -1070.56218 123.28070 968.66736 -0.02854 0.00000 0.00000 0.00000 - C 5.33061 2.56151 10.33039 -0.07205 0.00465 -0.03087 -369.59262 361.65094 1077.35545 0.01342 0.00000 0.00000 0.00000 - C -0.34249 2.49228 10.04630 -0.01434 -0.02268 0.02473 1272.83794 -101.08648 -110.12631 0.03579 0.00000 0.00000 0.00000 - C 5.93216 3.78695 10.18032 0.09745 -0.00401 0.02206 631.96443 93.07676 -578.34401 0.00377 0.00000 0.00000 0.00000 - C 7.42617 3.60737 10.29773 -0.01503 0.11323 -0.03588 290.51488 230.59484 426.87147 -0.01692 0.00000 0.00000 0.00000 -32 -time= 235.000 (fs) Energy= -186.37232 (Hartree) Temperature= 1056.538 (Given Temp.= 864.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.40870 -0.11219 -0.06455 0.04408 0.08295 -0.04048 -789.57133 785.97822 472.76422 0.00127 0.00000 0.00000 0.00000 - C 1.78929 0.01267 -0.26794 0.00557 -0.03750 -0.02248 195.36961 -189.69481 -284.84895 0.01428 0.00000 0.00000 0.00000 - C -0.34545 1.27344 -0.23834 0.01151 -0.14289 0.00445 -1117.61388 -33.66814 257.39605 0.01412 0.00000 0.00000 0.00000 - C 1.03231 1.16204 -0.27255 0.04683 0.08894 0.00337 -229.04254 1280.77522 -124.19426 -0.01223 0.00000 0.00000 0.00000 - C 1.07384 0.09493 10.00248 -0.03032 -0.00218 0.06131 -199.30201 -164.12040 -644.83075 0.00115 0.00000 0.00000 0.00000 - C 3.96122 0.06342 10.39717 -0.06734 -0.01996 -0.03682 1443.62738 -442.98165 -707.53411 -0.01380 0.00000 0.00000 0.00000 - C 1.76449 1.34769 10.15742 0.01479 -0.02586 0.00604 1045.61705 1163.75083 886.62439 -0.02296 0.00000 0.00000 0.00000 - C 3.19838 1.25191 10.39488 -0.00941 0.03762 -0.02841 -1096.79076 1343.65218 465.92255 0.01102 0.00000 0.00000 0.00000 - C 7.50403 2.39273 -0.34879 -0.06013 0.05685 0.01785 -453.63640 -341.73847 848.23798 0.00890 0.00000 0.00000 0.00000 - C 1.80190 2.50214 -0.24620 -0.05751 -0.05378 -0.01675 -842.34244 -70.96051 -230.58914 0.00068 0.00000 0.00000 0.00000 - C -0.37933 3.68794 -0.32196 0.04533 -0.04533 0.00612 -1266.50657 -943.16454 -1953.04814 -0.00460 0.00000 0.00000 0.00000 - C 1.09277 3.71308 -0.40179 -0.03217 -0.01337 0.03039 73.53431 575.12077 -419.93095 -0.01044 0.00000 0.00000 0.00000 - C 1.05027 2.58641 10.15310 0.01270 -0.05280 -0.00373 18.58078 -861.99719 1172.55756 0.01320 0.00000 0.00000 0.00000 - C 3.88312 2.50884 10.28633 -0.01401 0.00009 0.01673 2391.19204 636.91483 -483.45919 0.00497 0.00000 0.00000 0.00000 - C 1.71511 3.78585 10.24468 0.03900 0.01371 -0.02908 2396.74855 -787.34479 257.06623 0.03165 0.00000 0.00000 0.00000 - C 3.11032 3.72122 10.22196 0.08556 0.02452 0.03185 1492.72631 -145.06215 -394.50999 -0.02328 0.00000 0.00000 0.00000 - C 3.21974 -0.04985 -0.35386 0.01784 -0.02256 0.04583 -1752.25292 -1071.08721 -411.70094 -0.01599 0.00000 0.00000 0.00000 - C 6.05141 -0.16275 -0.13110 -0.06249 0.00387 0.02148 -168.01214 -739.06133 -417.70851 -0.01126 0.00000 0.00000 0.00000 - C 3.94091 1.11190 -0.20374 -0.08731 0.07701 0.00086 247.75763 1381.98373 430.72346 0.02129 0.00000 0.00000 0.00000 - C 5.27817 1.14103 -0.25388 0.08381 -0.09372 0.01844 -930.76101 -1306.34998 1041.70223 0.01514 0.00000 0.00000 0.00000 - C 5.34796 0.13418 10.16091 -0.01451 -0.00932 0.02285 392.82509 -1092.60210 -670.89948 0.00516 0.00000 0.00000 0.00000 - C -0.33214 -0.03881 10.27496 -0.04190 0.04989 -0.04811 -321.24467 729.20651 442.53306 -0.02522 0.00000 0.00000 0.00000 - C 6.05596 1.38188 10.12689 -0.00330 -0.04069 0.02345 1179.25553 -559.65484 -741.45164 0.00298 0.00000 0.00000 0.00000 - C 7.46020 1.28263 10.10702 0.02149 -0.04448 0.00640 -460.32426 -113.71562 1677.69747 -0.01288 0.00000 0.00000 0.00000 - C 3.15159 2.44572 -0.10308 0.08551 -0.02939 -0.01698 -1250.83903 -774.38541 200.97094 -0.00954 0.00000 0.00000 0.00000 - C 6.06856 2.23846 -0.18908 0.00062 0.09333 0.01891 -659.53859 531.52422 -1178.75553 0.00495 0.00000 0.00000 0.00000 - C 3.98303 3.63164 -0.10412 -0.07551 -0.02712 -0.00510 -153.15029 -121.29088 -867.45129 0.01169 0.00000 0.00000 0.00000 - C 5.34990 3.46278 0.11144 0.03412 0.06274 -0.06591 -914.35045 403.19035 678.21098 -0.02826 0.00000 0.00000 0.00000 - C 5.32416 2.56515 10.33944 -0.04564 -0.00422 -0.03704 -644.38899 364.31446 904.48321 0.01126 0.00000 0.00000 0.00000 - C -0.33091 2.49040 10.04624 -0.03107 -0.01662 0.02929 1158.05233 -188.26151 -5.29818 0.02984 0.00000 0.00000 0.00000 - C 5.94214 3.78768 10.17568 0.09163 -0.01219 0.02427 997.63979 72.71308 -463.40801 0.00542 0.00000 0.00000 0.00000 - C 7.42834 3.61415 10.30036 -0.00756 0.10247 -0.03837 216.74190 678.01713 262.72873 -0.01852 0.00000 0.00000 0.00000 -32 -time= 236.000 (fs) Energy= -186.38880 (Hartree) Temperature= 1060.707 (Given Temp.= 863.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.40295 -0.10134 -0.06168 0.05141 0.06324 -0.04539 -575.02540 1084.63904 287.30689 -0.00260 0.00000 0.00000 0.00000 - C 1.79138 0.00935 -0.27156 -0.00750 -0.02497 -0.02176 208.79981 -332.36100 -362.53989 0.01798 0.00000 0.00000 0.00000 - C -0.35564 1.26735 -0.23571 0.01863 -0.13721 0.00426 -1019.45781 -609.21434 263.36513 0.01265 0.00000 0.00000 0.00000 - C 1.03202 1.17785 -0.27360 0.04143 0.07063 0.00339 -29.33971 1580.74764 -104.91634 -0.01760 0.00000 0.00000 0.00000 - C 1.07072 0.09327 9.99881 -0.01550 -0.00450 0.06553 -312.55703 -165.33367 -367.46300 -0.01130 0.00000 0.00000 0.00000 - C 3.97227 0.05839 10.38894 -0.08210 -0.00642 -0.03456 1104.83264 -503.11070 -823.57924 -0.01698 0.00000 0.00000 0.00000 - C 1.77506 1.35775 10.16612 0.00146 -0.04140 0.00260 1056.95387 1005.45948 869.90482 -0.01340 0.00000 0.00000 0.00000 - C 3.18754 1.26624 10.39817 0.01865 0.02276 -0.02852 -1084.08567 1433.44982 329.55554 0.00107 0.00000 0.00000 0.00000 - C 7.49727 2.39176 -0.33998 -0.06144 0.05446 0.01290 -675.53161 -96.32945 881.01252 0.01737 0.00000 0.00000 0.00000 - C 1.79155 2.49929 -0.24908 -0.05326 -0.04937 -0.01610 -1035.66320 -284.89360 -287.64822 0.00502 0.00000 0.00000 0.00000 - C -0.38958 3.67712 -0.34034 0.04721 -0.02361 0.01420 -1024.87385 -1082.60406 -1838.08413 -0.01072 0.00000 0.00000 0.00000 - C 1.09217 3.71803 -0.40457 -0.04014 -0.02126 0.02819 -59.83296 494.50399 -277.85406 -0.00926 0.00000 0.00000 0.00000 - C 1.05096 2.57605 10.16413 0.02442 -0.03408 -0.00411 68.98555 -1035.39249 1103.18479 0.01882 0.00000 0.00000 0.00000 - C 3.90536 2.51492 10.28239 -0.03678 -0.00617 0.01858 2223.94839 607.81021 -393.58608 0.01248 0.00000 0.00000 0.00000 - C 1.73954 3.77890 10.24596 0.01362 0.01884 -0.03122 2443.37807 -695.56408 127.65559 0.02388 0.00000 0.00000 0.00000 - C 3.12801 3.72083 10.21949 0.08569 0.02798 0.03081 1769.21741 -39.32898 -247.69526 -0.01534 0.00000 0.00000 0.00000 - C 3.20375 -0.06097 -0.35594 0.03984 -0.00238 0.04715 -1599.17237 -1112.64224 -207.62818 -0.01736 0.00000 0.00000 0.00000 - C 6.04729 -0.16965 -0.13421 -0.06409 0.01081 0.02475 -412.64596 -689.23102 -311.71194 -0.00372 0.00000 0.00000 0.00000 - C 3.93974 1.12819 -0.19960 -0.10323 0.04830 -0.00122 -116.35582 1629.10027 414.20397 0.01682 0.00000 0.00000 0.00000 - C 5.27268 1.12479 -0.24320 0.09307 -0.07033 0.01564 -549.22398 -1624.46436 1067.91527 0.01449 0.00000 0.00000 0.00000 - C 5.35112 0.12339 10.15544 -0.00750 0.00185 0.02116 316.03442 -1079.69271 -547.66008 0.00911 0.00000 0.00000 0.00000 - C -0.33690 -0.02984 10.27723 -0.03375 0.04236 -0.04681 -475.65412 896.98647 227.67154 -0.01978 0.00000 0.00000 0.00000 - C 6.06707 1.37489 10.12076 -0.02295 -0.03239 0.02865 1111.33059 -698.09321 -612.50479 -0.00175 0.00000 0.00000 0.00000 - C 7.45668 1.27975 10.12328 0.03306 -0.03675 0.00152 -352.27546 -288.12407 1625.86703 -0.00561 0.00000 0.00000 0.00000 - C 3.14312 2.43714 -0.10185 0.09102 -0.02165 -0.01789 -847.62020 -857.28676 123.00754 -0.00839 0.00000 0.00000 0.00000 - C 6.06229 2.24730 -0.19956 -0.00711 0.07651 0.02408 -626.54713 883.88313 -1047.94449 -0.00062 0.00000 0.00000 0.00000 - C 3.97852 3.62939 -0.11260 -0.08251 -0.02717 -0.00261 -451.09026 -225.20030 -848.00647 0.01284 0.00000 0.00000 0.00000 - C 5.34256 3.46916 0.11524 0.03679 0.05400 -0.06958 -734.25973 637.92632 380.55772 -0.02688 0.00000 0.00000 0.00000 - C 5.31617 2.56846 10.34657 -0.01487 -0.01171 -0.04210 -798.93917 330.42056 712.96439 0.00877 0.00000 0.00000 0.00000 - C -0.32112 2.48793 10.04738 -0.04541 -0.00946 0.03346 978.97776 -246.67742 113.16072 0.02269 0.00000 0.00000 0.00000 - C 5.95536 3.78788 10.17224 0.08142 -0.01915 0.02605 1321.54139 20.09704 -344.01416 0.00649 0.00000 0.00000 0.00000 - C 7.43010 3.62475 10.30132 0.00057 0.08821 -0.04029 176.15154 1060.52051 95.50286 -0.01916 0.00000 0.00000 0.00000 -32 -time= 237.000 (fs) Energy= -186.40558 (Hartree) Temperature= 1066.566 (Given Temp.= 862.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.39955 -0.08846 -0.06078 0.05445 0.04187 -0.04966 -340.00655 1287.82289 90.28191 -0.00647 0.00000 0.00000 0.00000 - C 1.79306 0.00518 -0.27589 -0.01935 -0.01249 -0.02060 168.49814 -417.18973 -433.06066 0.02007 0.00000 0.00000 0.00000 - C -0.36460 1.25601 -0.23303 0.02060 -0.12035 0.00321 -895.44258 -1133.70325 267.84272 0.00978 0.00000 0.00000 0.00000 - C 1.03341 1.19575 -0.27446 0.03422 0.04854 0.00316 139.22364 1789.98409 -86.28895 -0.02052 0.00000 0.00000 0.00000 - C 1.06712 0.09152 9.99795 -0.00159 -0.00660 0.06814 -360.12581 -175.56437 -85.49603 -0.02242 0.00000 0.00000 0.00000 - C 3.97947 0.05334 10.37970 -0.09008 0.00505 -0.03199 720.54650 -504.87894 -923.63980 -0.01929 0.00000 0.00000 0.00000 - C 1.78518 1.36565 10.17451 -0.01167 -0.05438 -0.00061 1012.13868 790.18617 838.60279 -0.00354 0.00000 0.00000 0.00000 - C 3.17797 1.28081 10.40016 0.04337 0.00906 -0.02841 -956.87893 1456.59110 198.55448 -0.00796 0.00000 0.00000 0.00000 - C 7.48836 2.39304 -0.33107 -0.05658 0.04389 0.00888 -891.08698 128.05871 890.72858 0.02367 0.00000 0.00000 0.00000 - C 1.77954 2.49459 -0.25247 -0.04359 -0.04232 -0.01470 -1200.94111 -470.46966 -338.93204 0.00861 0.00000 0.00000 0.00000 - C -0.39743 3.66586 -0.35727 0.04695 -0.00217 0.02182 -785.23366 -1125.95874 -1692.76940 -0.01520 0.00000 0.00000 0.00000 - C 1.08998 3.72188 -0.40608 -0.04562 -0.02884 0.02565 -218.96355 385.00894 -150.88325 -0.00750 0.00000 0.00000 0.00000 - C 1.05260 2.56482 10.17446 0.03293 -0.01497 -0.00468 164.21404 -1123.29413 1033.61054 0.02333 0.00000 0.00000 0.00000 - C 3.92505 2.52045 10.27940 -0.05833 -0.01121 0.01961 1968.89521 553.76543 -299.84379 0.01976 0.00000 0.00000 0.00000 - C 1.76335 3.77304 10.24591 -0.00894 0.02158 -0.03225 2381.17393 -586.19476 -4.56429 0.01562 0.00000 0.00000 0.00000 - C 3.14831 3.72158 10.21837 0.08048 0.03089 0.02915 2030.16004 75.49035 -111.58308 -0.00789 0.00000 0.00000 0.00000 - C 3.19013 -0.07166 -0.35601 0.05570 0.01353 0.04738 -1361.75884 -1068.89310 -7.49636 -0.01681 0.00000 0.00000 0.00000 - C 6.04077 -0.17577 -0.13618 -0.05934 0.01839 0.02715 -651.50704 -612.55505 -197.00124 0.00388 0.00000 0.00000 0.00000 - C 3.93447 1.14565 -0.19571 -0.10435 0.02154 -0.00297 -527.38226 1745.90814 389.34626 0.01256 0.00000 0.00000 0.00000 - C 5.27121 1.10648 -0.23241 0.09088 -0.04450 0.01310 -147.32182 -1830.37438 1079.75245 0.01162 0.00000 0.00000 0.00000 - C 5.35382 0.11318 10.15107 -0.00128 0.01054 0.01961 270.59589 -1020.46116 -436.11641 0.01187 0.00000 0.00000 0.00000 - C -0.34279 -0.01959 10.27751 -0.02428 0.03409 -0.04477 -589.07516 1024.91041 27.77127 -0.01413 0.00000 0.00000 0.00000 - C 6.07673 1.36694 10.11608 -0.04034 -0.02505 0.03275 965.41340 -795.33160 -467.63422 -0.00650 0.00000 0.00000 0.00000 - C 7.45466 1.27552 10.13882 0.04135 -0.02726 -0.00293 -201.98848 -422.62807 1553.94824 0.00173 0.00000 0.00000 0.00000 - C 3.13872 2.42811 -0.10140 0.08793 -0.01353 -0.01922 -439.70982 -903.55324 44.82932 -0.00715 0.00000 0.00000 0.00000 - C 6.05604 2.25880 -0.20856 -0.01340 0.05785 0.02862 -625.20278 1150.27890 -900.63680 -0.00442 0.00000 0.00000 0.00000 - C 3.97090 3.62615 -0.12078 -0.08280 -0.02599 0.00029 -762.44448 -324.05525 -817.96733 0.01267 0.00000 0.00000 0.00000 - C 5.33706 3.47741 0.11606 0.03431 0.04464 -0.07212 -550.60316 825.27697 81.44473 -0.02479 0.00000 0.00000 0.00000 - C 5.30797 2.57113 10.35166 0.01776 -0.01770 -0.04580 -820.67240 267.33354 508.80171 0.00626 0.00000 0.00000 0.00000 - C -0.31363 2.48520 10.04980 -0.05548 -0.00194 0.03699 748.75751 -273.02324 242.66634 0.01471 0.00000 0.00000 0.00000 - C 5.97122 3.78730 10.17002 0.06727 -0.02388 0.02729 1586.72282 -58.13171 -222.51087 0.00718 0.00000 0.00000 0.00000 - C 7.43180 3.63841 10.30060 0.00875 0.07169 -0.04136 170.00562 1365.64475 -71.75682 -0.01871 0.00000 0.00000 0.00000 -32 -time= 238.000 (fs) Energy= -186.42126 (Hartree) Temperature= 1066.018 (Given Temp.= 861.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.39851 -0.07454 -0.06192 0.05279 0.01965 -0.05285 -103.57894 1392.66337 -114.53395 -0.00975 0.00000 0.00000 0.00000 - C 1.79389 0.00071 -0.28084 -0.02882 -0.00129 -0.01912 82.11463 -446.82714 -494.68828 0.02054 0.00000 0.00000 0.00000 - C -0.37227 1.24039 -0.23035 0.01920 -0.09437 0.00158 -767.89982 -1562.60443 267.39355 0.00630 0.00000 0.00000 0.00000 - C 1.03611 1.21472 -0.27515 0.02496 0.02329 0.00270 270.28590 1896.76828 -69.33717 -0.02091 0.00000 0.00000 0.00000 - C 1.06363 0.08958 9.99989 0.01088 -0.00828 0.06905 -348.65136 -193.43043 193.40437 -0.03181 0.00000 0.00000 0.00000 - C 3.98269 0.04875 10.36963 -0.09071 0.01496 -0.02929 321.58049 -459.43845 -1006.83143 -0.02078 0.00000 0.00000 0.00000 - C 1.79433 1.37097 10.18245 -0.02355 -0.06453 -0.00336 914.82939 531.68034 794.39224 0.00603 0.00000 0.00000 0.00000 - C 3.17062 1.29501 10.40090 0.06343 -0.00344 -0.02810 -734.49765 1420.74949 74.03955 -0.01566 0.00000 0.00000 0.00000 - C 7.47761 2.39603 -0.32225 -0.04705 0.02791 0.00562 -1074.92375 298.66119 882.19512 0.02757 0.00000 0.00000 0.00000 - C 1.76637 2.48841 -0.25628 -0.02948 -0.03239 -0.01271 -1317.01207 -617.71580 -381.44655 0.01135 0.00000 0.00000 0.00000 - C -0.40300 3.65507 -0.37247 0.04520 0.01697 0.02862 -556.91111 -1078.78653 -1520.78643 -0.01810 0.00000 0.00000 0.00000 - C 1.08606 3.72437 -0.40648 -0.04857 -0.03522 0.02289 -391.99949 249.62561 -40.06232 -0.00565 0.00000 0.00000 0.00000 - C 1.05549 2.55354 10.18410 0.03720 0.00296 -0.00554 288.82184 -1127.83405 963.29010 0.02653 0.00000 0.00000 0.00000 - C 3.94141 2.52526 10.27734 -0.07630 -0.01498 0.01991 1635.91409 481.06463 -205.97372 0.02631 0.00000 0.00000 0.00000 - C 1.78562 3.76834 10.24457 -0.02711 0.02265 -0.03212 2226.86190 -470.04808 -134.44385 0.00741 0.00000 0.00000 0.00000 - C 3.17085 3.72354 10.21848 0.06932 0.03295 0.02695 2253.80125 196.27712 11.40302 -0.00126 0.00000 0.00000 0.00000 - C 3.17943 -0.08127 -0.35418 0.06470 0.02569 0.04658 -1069.54144 -961.25391 183.79812 -0.01483 0.00000 0.00000 0.00000 - C 6.03219 -0.18085 -0.13696 -0.04873 0.02612 0.02858 -858.37486 -507.97825 -77.82556 0.01096 0.00000 0.00000 0.00000 - C 3.92525 1.16311 -0.19213 -0.09183 -0.00426 -0.00432 -921.90402 1746.03720 357.94199 0.00865 0.00000 0.00000 0.00000 - C 5.27347 1.08730 -0.22162 0.07780 -0.01714 0.01065 226.43143 -1918.87872 1078.83652 0.00715 0.00000 0.00000 0.00000 - C 5.35634 0.10391 10.14772 0.00340 0.01651 0.01836 251.99864 -927.27675 -335.49276 0.01331 0.00000 0.00000 0.00000 - C -0.34936 -0.00847 10.27597 -0.01350 0.02525 -0.04209 -657.69529 1111.43996 -154.20064 -0.00849 0.00000 0.00000 0.00000 - C 6.08427 1.35837 10.11296 -0.05377 -0.01879 0.03577 754.82152 -856.81975 -312.43575 -0.01106 0.00000 0.00000 0.00000 - C 7.45441 1.27041 10.15347 0.04525 -0.01622 -0.00698 -25.21661 -511.54926 1464.85624 0.00872 0.00000 0.00000 0.00000 - C 3.13808 2.41898 -0.10175 0.07707 -0.00476 -0.02079 -63.35574 -913.19831 -34.99779 -0.00564 0.00000 0.00000 0.00000 - C 6.04956 2.27206 -0.21597 -0.01761 0.03883 0.03228 -648.16122 1326.38299 -740.61813 -0.00653 0.00000 0.00000 0.00000 - C 3.96031 3.62202 -0.12854 -0.07660 -0.02361 0.00350 -1058.39547 -412.73626 -776.27438 0.01123 0.00000 0.00000 0.00000 - C 5.33321 3.48706 0.11392 0.02691 0.03462 -0.07334 -384.92100 964.24980 -213.45362 -0.02234 0.00000 0.00000 0.00000 - C 5.30088 2.57296 10.35464 0.04904 -0.02246 -0.04807 -708.28092 182.70277 298.77741 0.00381 0.00000 0.00000 0.00000 - C -0.30875 2.48253 10.05360 -0.06020 0.00537 0.03975 487.88175 -267.29234 379.66231 0.00628 0.00000 0.00000 0.00000 - C 5.98901 3.78578 10.16900 0.04998 -0.02588 0.02781 1779.14125 -151.50239 -101.52522 0.00784 0.00000 0.00000 0.00000 - C 7.43377 3.65428 10.29825 0.01654 0.05394 -0.04147 196.83667 1586.86811 -235.06300 -0.01719 0.00000 0.00000 0.00000 -32 -time= 239.000 (fs) Energy= -186.43423 (Hartree) Temperature= 1049.840 (Given Temp.= 860.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.39965 -0.06053 -0.06514 0.04678 -0.00296 -0.05458 114.41184 1400.24469 -321.59253 -0.01205 0.00000 0.00000 0.00000 - C 1.79350 -0.00358 -0.28630 -0.03507 0.00790 -0.01740 -38.17357 -429.05826 -546.32487 0.01944 0.00000 0.00000 0.00000 - C -0.37878 1.22176 -0.22775 0.01667 -0.06238 -0.00042 -651.04911 -1862.43414 259.94680 0.00304 0.00000 0.00000 0.00000 - C 1.03968 1.23365 -0.27570 0.01367 -0.00444 0.00202 356.95717 1893.07334 -54.93971 -0.01913 0.00000 0.00000 0.00000 - C 1.06076 0.08742 10.00450 0.02140 -0.00948 0.06843 -286.87786 -216.85649 461.54943 -0.03910 0.00000 0.00000 0.00000 - C 3.98208 0.04499 10.35890 -0.08412 0.02400 -0.02647 -60.34610 -375.57699 -1073.12707 -0.02139 0.00000 0.00000 0.00000 - C 1.80206 1.37341 10.18985 -0.03300 -0.07157 -0.00537 772.97657 244.41958 739.97794 0.01474 0.00000 0.00000 0.00000 - C 3.16621 1.30835 10.40047 0.07757 -0.01470 -0.02776 -441.22633 1333.84268 -43.02767 -0.02179 0.00000 0.00000 0.00000 - C 7.46552 2.39999 -0.31366 -0.03489 0.01019 0.00282 -1209.17362 395.73515 859.43855 0.02907 0.00000 0.00000 0.00000 - C 1.75269 2.48125 -0.26041 -0.01239 -0.01957 -0.01032 -1368.03656 -716.44194 -413.09506 0.01319 0.00000 0.00000 0.00000 - C -0.40646 3.64552 -0.38575 0.04212 0.03237 0.03433 -346.18688 -954.98535 -1327.37320 -0.01975 0.00000 0.00000 0.00000 - C 1.08039 3.72532 -0.40594 -0.04899 -0.03970 0.02007 -567.47200 94.91317 54.16243 -0.00399 0.00000 0.00000 0.00000 - C 1.05973 2.54296 10.19301 0.03708 0.01860 -0.00673 423.84274 -1057.92375 891.40924 0.02844 0.00000 0.00000 0.00000 - C 3.95386 2.52922 10.27618 -0.08803 -0.01754 0.01969 1244.50084 395.99888 -115.26171 0.03163 0.00000 0.00000 0.00000 - C 1.80565 3.76479 10.24200 -0.04030 0.02249 -0.03098 2003.22608 -354.65418 -256.97897 -0.00036 0.00000 0.00000 0.00000 - C 3.19502 3.72673 10.21968 0.05237 0.03360 0.02431 2417.20637 318.91021 119.31292 0.00457 0.00000 0.00000 0.00000 - C 3.17189 -0.08936 -0.35056 0.06673 0.03476 0.04490 -753.92897 -808.36751 361.94234 -0.01216 0.00000 0.00000 0.00000 - C 6.02208 -0.18462 -0.13655 -0.03348 0.03342 0.02897 -1010.54639 -376.66379 41.25230 0.01721 0.00000 0.00000 0.00000 - C 3.91281 1.17950 -0.18890 -0.06942 -0.02969 -0.00512 -1244.41618 1639.12467 322.09011 0.00539 0.00000 0.00000 0.00000 - C 5.27876 1.06840 -0.21096 0.05696 0.01076 0.00829 528.19748 -1889.30172 1066.20813 0.00187 0.00000 0.00000 0.00000 - C 5.35887 0.09578 10.14528 0.00611 0.01984 0.01749 252.75331 -813.09843 -244.35397 0.01342 0.00000 0.00000 0.00000 - C -0.35615 0.00309 10.27281 -0.00159 0.01596 -0.03898 -678.25340 1156.01910 -315.89085 -0.00305 0.00000 0.00000 0.00000 - C 6.08927 1.34949 10.11144 -0.06209 -0.01359 0.03779 499.43493 -888.48395 -152.32368 -0.01508 0.00000 0.00000 0.00000 - C 7.45599 1.26490 10.16708 0.04411 -0.00390 -0.01065 158.39656 -550.58600 1361.37682 0.01493 0.00000 0.00000 0.00000 - C 3.14059 2.41012 -0.10292 0.05995 0.00476 -0.02232 250.38188 -885.42887 -117.00221 -0.00372 0.00000 0.00000 0.00000 - C 6.04270 2.28621 -0.22169 -0.01949 0.02056 0.03494 -685.76282 1414.59740 -572.55780 -0.00733 0.00000 0.00000 0.00000 - C 3.94719 3.61715 -0.13576 -0.06470 -0.01993 0.00684 -1312.52749 -486.63607 -722.33932 0.00877 0.00000 0.00000 0.00000 - C 5.33064 3.49760 0.10894 0.01548 0.02397 -0.07323 -256.71499 1054.11990 -497.99329 -0.01984 0.00000 0.00000 0.00000 - C 5.29614 2.57379 10.35554 0.07540 -0.02636 -0.04897 -474.31385 82.84083 89.73642 0.00127 0.00000 0.00000 0.00000 - C -0.30655 2.48021 10.05880 -0.05931 0.01207 0.04165 220.30841 -231.92913 520.20918 -0.00220 0.00000 0.00000 0.00000 - C 6.00791 3.78330 10.16916 0.03065 -0.02515 0.02756 1889.05999 -247.98177 15.67411 0.00878 0.00000 0.00000 0.00000 - C 7.43630 3.67151 10.29435 0.02366 0.03574 -0.04061 253.35195 1722.56873 -390.10481 -0.01480 0.00000 0.00000 0.00000 -32 -time= 240.000 (fs) Energy= -186.44331 (Hartree) Temperature= 1010.780 (Given Temp.= 859.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.40262 -0.04739 -0.07038 0.03736 -0.02553 -0.05467 296.68359 1314.14483 -524.25816 -0.01315 0.00000 0.00000 0.00000 - C 1.79173 -0.00733 -0.29218 -0.03775 0.01454 -0.01550 -177.28389 -374.53689 -587.43823 0.01694 0.00000 0.00000 0.00000 - C -0.38428 1.20161 -0.22531 0.01485 -0.02759 -0.00253 -549.43124 -2014.83713 244.45984 0.00064 0.00000 0.00000 0.00000 - C 1.04361 1.25140 -0.27614 0.00088 -0.03342 0.00115 393.08911 1774.92249 -43.90493 -0.01575 0.00000 0.00000 0.00000 - C 1.05891 0.08498 10.01163 0.02990 -0.01000 0.06649 -185.52025 -243.52080 712.48859 -0.04409 0.00000 0.00000 0.00000 - C 3.97813 0.04240 10.34768 -0.07112 0.03271 -0.02356 -395.72230 -259.10010 -1122.82734 -0.02102 0.00000 0.00000 0.00000 - C 1.80805 1.37284 10.19664 -0.03916 -0.07538 -0.00643 599.20362 -56.62130 679.13052 0.02202 0.00000 0.00000 0.00000 - C 3.16515 1.32039 10.39894 0.08487 -0.02478 -0.02759 -105.61950 1203.99930 -152.51301 -0.02630 0.00000 0.00000 0.00000 - C 7.45267 2.40415 -0.30541 -0.02184 -0.00600 0.00034 -1285.54234 415.79665 825.24779 0.02831 0.00000 0.00000 0.00000 - C 1.73923 2.47367 -0.26474 0.00596 -0.00441 -0.00777 -1345.39538 -757.28030 -432.75621 0.01434 0.00000 0.00000 0.00000 - C -0.40804 3.63778 -0.39694 0.03761 0.04311 0.03888 -158.27771 -774.10453 -1118.87994 -0.02059 0.00000 0.00000 0.00000 - C 1.07304 3.72462 -0.40462 -0.04689 -0.04171 0.01725 -734.56608 -69.92510 132.03374 -0.00264 0.00000 0.00000 0.00000 - C 1.06524 2.53369 10.20118 0.03323 0.03111 -0.00819 550.65149 -927.02165 817.06831 0.02919 0.00000 0.00000 0.00000 - C 3.96210 2.53227 10.27588 -0.09114 -0.01885 0.01918 824.27132 304.42527 -29.93741 0.03526 0.00000 0.00000 0.00000 - C 1.82300 3.76234 10.23832 -0.04862 0.02141 -0.02886 1734.90974 -245.35667 -368.08880 -0.00745 0.00000 0.00000 0.00000 - C 3.22002 3.73110 10.22179 0.03050 0.03233 0.02126 2499.94107 437.26672 210.82171 0.00976 0.00000 0.00000 0.00000 - C 3.16744 -0.09561 -0.34532 0.06218 0.04124 0.04248 -445.37293 -625.63427 523.44865 -0.00950 0.00000 0.00000 0.00000 - C 6.01116 -0.18684 -0.13499 -0.01532 0.03953 0.02828 -1091.75738 -222.21258 155.64931 0.02246 0.00000 0.00000 0.00000 - C 3.89823 1.19383 -0.18606 -0.04171 -0.05457 -0.00544 -1457.88449 1432.77548 284.40052 0.00299 0.00000 0.00000 0.00000 - C 5.28605 1.05094 -0.20053 0.03240 0.03806 0.00598 729.49998 -1745.90771 1043.07796 -0.00343 0.00000 0.00000 0.00000 - C 5.36151 0.08888 10.14367 0.00667 0.02090 0.01697 263.97614 -690.15986 -161.04864 0.01231 0.00000 0.00000 0.00000 - C -0.36263 0.01468 10.26825 0.01117 0.00646 -0.03562 -648.69261 1159.01608 -456.07684 0.00209 0.00000 0.00000 0.00000 - C 6.09150 1.34053 10.11152 -0.06489 -0.00918 0.03889 223.10433 -896.11433 7.83792 -0.01813 0.00000 0.00000 0.00000 - C 7.45927 1.25953 10.17955 0.03814 0.00936 -0.01390 327.58071 -537.14024 1246.35947 0.01995 0.00000 0.00000 0.00000 - C 3.14537 2.40193 -0.10492 0.03861 0.01482 -0.02358 478.42942 -819.35051 -200.65656 -0.00149 0.00000 0.00000 0.00000 - C 6.03542 2.30043 -0.22571 -0.01924 0.00392 0.03657 -727.87346 1422.41203 -401.61281 -0.00733 0.00000 0.00000 0.00000 - C 3.93215 3.61174 -0.14233 -0.04863 -0.01490 0.01006 -1503.39192 -541.07015 -656.57168 0.00566 0.00000 0.00000 0.00000 - C 5.32883 3.50854 0.10128 0.00142 0.01289 -0.07171 -180.80350 1094.76630 -766.37461 -0.01745 0.00000 0.00000 0.00000 - C 5.29468 2.57351 10.35442 0.09363 -0.02968 -0.04879 -145.68646 -27.65482 -112.14633 -0.00153 0.00000 0.00000 0.00000 - C -0.30685 2.47850 10.06540 -0.05345 0.01792 0.04267 -30.07729 -171.06626 660.24907 -0.01030 0.00000 0.00000 0.00000 - C 6.02703 3.77994 10.17042 0.01046 -0.02214 0.02658 1912.37448 -336.06605 125.73669 0.01010 0.00000 0.00000 0.00000 - C 7.43966 3.68926 10.28902 0.02978 0.01785 -0.03889 335.18376 1775.15612 -532.91858 -0.01186 0.00000 0.00000 0.00000 -32 -time= 241.000 (fs) Energy= -186.44839 (Hartree) Temperature= 947.779 (Given Temp.= 858.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.40693 -0.03599 -0.07754 0.02558 -0.04730 -0.05316 430.90621 1140.20214 -715.75899 -0.01297 0.00000 0.00000 0.00000 - C 1.78854 -0.01029 -0.29836 -0.03716 0.01843 -0.01341 -319.51604 -295.76101 -617.94303 0.01321 0.00000 0.00000 0.00000 - C -0.38888 1.18145 -0.22310 0.01469 0.00719 -0.00459 -459.89028 -2016.59087 221.03769 -0.00057 0.00000 0.00000 0.00000 - C 1.04736 1.26684 -0.27651 -0.01236 -0.06180 0.00018 375.32900 1544.25340 -36.89224 -0.01143 0.00000 0.00000 0.00000 - C 1.05835 0.08228 10.02104 0.03612 -0.00990 0.06336 -55.15611 -270.53013 941.30311 -0.04677 0.00000 0.00000 0.00000 - C 3.97152 0.04126 10.33611 -0.05309 0.04135 -0.02052 -660.32180 -113.48184 -1156.73743 -0.01975 0.00000 0.00000 0.00000 - C 1.81214 1.36928 10.20281 -0.04139 -0.07569 -0.00657 409.23580 -356.75313 616.46024 0.02747 0.00000 0.00000 0.00000 - C 3.16757 1.33078 10.39639 0.08488 -0.03366 -0.02762 241.49647 1039.05016 -255.22083 -0.02916 0.00000 0.00000 0.00000 - C 7.43963 2.40784 -0.29759 -0.00916 -0.01851 -0.00191 -1303.70004 369.13386 781.86565 0.02559 0.00000 0.00000 0.00000 - C 1.72675 2.46633 -0.26915 0.02380 0.01180 -0.00534 -1248.46827 -733.95469 -440.56940 0.01493 0.00000 0.00000 0.00000 - C -0.40803 3.63219 -0.40595 0.03145 0.04878 0.04227 1.61605 -558.72338 -901.84193 -0.02093 0.00000 0.00000 0.00000 - C 1.06421 3.72228 -0.40267 -0.04225 -0.04102 0.01452 -883.33295 -233.90862 194.28004 -0.00153 0.00000 0.00000 0.00000 - C 1.07178 2.52618 10.20858 0.02683 0.03997 -0.00978 654.48033 -751.64696 739.82265 0.02879 0.00000 0.00000 0.00000 - C 3.96623 2.53439 10.27637 -0.08455 -0.01891 0.01850 412.99424 212.10531 48.83969 0.03688 0.00000 0.00000 0.00000 - C 1.83745 3.76088 10.23368 -0.05264 0.01962 -0.02590 1445.28696 -145.94350 -464.23688 -0.01361 0.00000 0.00000 0.00000 - C 3.24489 3.73654 10.22463 0.00530 0.02876 0.01802 2487.11987 543.58613 284.90791 0.01451 0.00000 0.00000 0.00000 - C 3.16573 -0.09987 -0.33866 0.05217 0.04545 0.03942 -171.09155 -425.84524 665.92972 -0.00730 0.00000 0.00000 0.00000 - C 6.00022 -0.18735 -0.13238 0.00380 0.04378 0.02655 -1094.17975 -51.17886 260.95377 0.02656 0.00000 0.00000 0.00000 - C 3.88276 1.20519 -0.18359 -0.01290 -0.07777 -0.00526 -1546.60677 1135.59705 247.09635 0.00147 0.00000 0.00000 0.00000 - C 5.29425 1.03596 -0.19042 0.00768 0.06351 0.00375 820.28195 -1498.18408 1010.58559 -0.00815 0.00000 0.00000 0.00000 - C 5.36428 0.08319 10.14282 0.00526 0.02011 0.01674 276.53179 -568.68773 -84.06332 0.01022 0.00000 0.00000 0.00000 - C -0.36832 0.02590 10.26250 0.02423 -0.00283 -0.03215 -568.59125 1122.16173 -574.61418 0.00685 0.00000 0.00000 0.00000 - C 6.09100 1.33168 10.11315 -0.06235 -0.00526 0.03919 -50.00690 -884.45806 163.83607 -0.01977 0.00000 0.00000 0.00000 - C 7.46390 1.25483 10.19077 0.02805 0.02276 -0.01666 463.24249 -470.35746 1122.89515 0.02345 0.00000 0.00000 0.00000 - C 3.15145 2.39477 -0.10777 0.01524 0.02472 -0.02445 607.81677 -715.30205 -284.61717 0.00089 0.00000 0.00000 0.00000 - C 6.02777 2.31404 -0.22804 -0.01717 -0.01062 0.03721 -765.80610 1361.05238 -232.72175 -0.00686 0.00000 0.00000 0.00000 - C 3.91598 3.60603 -0.14813 -0.03009 -0.00860 0.01287 -1617.48440 -571.65801 -580.49225 0.00239 0.00000 0.00000 0.00000 - C 5.32718 3.51942 0.09115 -0.01350 0.00192 -0.06889 -165.26329 1087.26755 -1013.25847 -0.01529 0.00000 0.00000 0.00000 - C 5.29707 2.57205 10.35140 0.10170 -0.03248 -0.04778 238.86717 -145.55721 -302.33950 -0.00466 0.00000 0.00000 0.00000 - C -0.30929 2.47760 10.07336 -0.04380 0.02283 0.04278 -243.43487 -89.69699 796.11120 -0.01756 0.00000 0.00000 0.00000 - C 6.04554 3.77587 10.17267 -0.00902 -0.01752 0.02489 1850.81225 -406.90427 225.82554 0.01170 0.00000 0.00000 0.00000 - C 7.44402 3.70676 10.28241 0.03450 0.00091 -0.03647 436.83303 1750.71438 -660.44298 -0.00858 0.00000 0.00000 0.00000 -32 -time= 242.000 (fs) Energy= -186.45069 (Hartree) Temperature= 868.064 (Given Temp.= 857.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.41203 -0.02712 -0.08644 0.01263 -0.06717 -0.05039 510.14609 887.38769 -890.20777 -0.01170 0.00000 0.00000 0.00000 - C 1.78402 -0.01234 -0.30473 -0.03399 0.01978 -0.01109 -451.39252 -205.42981 -637.90527 0.00855 0.00000 0.00000 0.00000 - C -0.39263 1.16268 -0.22119 0.01615 0.03963 -0.00643 -375.57051 -1876.95964 190.47830 -0.00065 0.00000 0.00000 0.00000 - C 1.05042 1.27895 -0.27685 -0.02459 -0.08712 -0.00086 305.02349 1210.95913 -34.13135 -0.00680 0.00000 0.00000 0.00000 - C 1.05929 0.07932 10.03248 0.03995 -0.00926 0.05916 93.13605 -295.47811 1144.41736 -0.04727 0.00000 0.00000 0.00000 - C 3.96315 0.04185 10.32435 -0.03186 0.04972 -0.01739 -837.54246 59.01770 -1175.72280 -0.01766 0.00000 0.00000 0.00000 - C 1.81434 1.36286 10.20837 -0.03966 -0.07232 -0.00578 220.36722 -641.50122 556.22591 0.03081 0.00000 0.00000 0.00000 - C 3.17326 1.33925 10.39287 0.07788 -0.04139 -0.02780 569.54889 846.64637 -352.23613 -0.03043 0.00000 0.00000 0.00000 - C 7.42694 2.41058 -0.29027 0.00253 -0.02654 -0.00392 -1268.92411 274.43325 731.27608 0.02128 0.00000 0.00000 0.00000 - C 1.71590 2.45987 -0.27352 0.03938 0.02695 -0.00313 -1084.20890 -646.21372 -437.84759 0.01488 0.00000 0.00000 0.00000 - C -0.40675 3.62887 -0.41278 0.02348 0.04953 0.04454 128.00196 -331.90133 -682.33779 -0.02083 0.00000 0.00000 0.00000 - C 1.05416 3.71842 -0.40025 -0.03515 -0.03774 0.01198 -1004.72335 -386.02346 242.01656 -0.00050 0.00000 0.00000 0.00000 - C 1.07905 2.52068 10.21518 0.01913 0.04488 -0.01133 726.45660 -549.65476 659.91379 0.02726 0.00000 0.00000 0.00000 - C 3.96673 2.53563 10.27758 -0.06904 -0.01754 0.01768 50.35520 124.40335 120.57891 0.03640 0.00000 0.00000 0.00000 - C 1.84900 3.76029 10.22825 -0.05321 0.01721 -0.02223 1154.27570 -59.05355 -542.88314 -0.01869 0.00000 0.00000 0.00000 - C 3.26861 3.74283 10.22805 -0.02116 0.02282 0.01464 2371.90991 629.37909 341.74500 0.01887 0.00000 0.00000 0.00000 - C 3.16621 -0.10207 -0.33078 0.03825 0.04747 0.03582 48.10172 -219.70873 787.91574 -0.00566 0.00000 0.00000 0.00000 - C 5.99003 -0.18608 -0.12885 0.02204 0.04562 0.02406 -1018.79476 127.67598 353.41473 0.02941 0.00000 0.00000 0.00000 - C 3.86763 1.21279 -0.18147 0.01381 -0.09724 -0.00457 -1513.52973 760.52139 212.40575 0.00060 0.00000 0.00000 0.00000 - C 5.30231 1.02436 -0.18072 -0.01480 0.08560 0.00168 806.14015 -1160.53594 970.20626 -0.01188 0.00000 0.00000 0.00000 - C 5.36710 0.07862 10.14270 0.00216 0.01785 0.01669 282.52895 -456.60164 -12.10901 0.00745 0.00000 0.00000 0.00000 - C -0.37272 0.03639 10.25578 0.03692 -0.01134 -0.02870 -439.93334 1049.16489 -672.30437 0.01111 0.00000 0.00000 0.00000 - C 6.08802 1.32311 10.11628 -0.05507 -0.00154 0.03873 -297.96384 -857.05473 312.45617 -0.01972 0.00000 0.00000 0.00000 - C 7.46940 1.25130 10.20072 0.01537 0.03521 -0.01886 550.60484 -353.02796 994.28131 0.02531 0.00000 0.00000 0.00000 - C 3.15781 2.38901 -0.11144 -0.00777 0.03321 -0.02490 635.76086 -576.64538 -367.26364 0.00331 0.00000 0.00000 0.00000 - C 6.01984 2.32648 -0.22874 -0.01374 -0.02269 0.03697 -792.77077 1243.63811 -70.28453 -0.00611 0.00000 0.00000 0.00000 - C 3.89948 3.60028 -0.15310 -0.01092 -0.00127 0.01504 -1649.66375 -574.84214 -496.83578 -0.00052 0.00000 0.00000 0.00000 - C 5.32507 3.52977 0.07880 -0.02761 -0.00809 -0.06497 -210.45090 1035.29547 -1234.59958 -0.01339 0.00000 0.00000 0.00000 - C 5.30342 2.56937 10.34662 0.09936 -0.03459 -0.04602 634.71615 -268.18414 -477.84231 -0.00802 0.00000 0.00000 0.00000 - C -0.31335 2.47767 10.08261 -0.03164 0.02686 0.04195 -406.15737 7.03263 924.45233 -0.02359 0.00000 0.00000 0.00000 - C 6.06267 3.77132 10.17581 -0.02630 -0.01198 0.02271 1712.94176 -455.00731 313.53096 0.01322 0.00000 0.00000 0.00000 - C 7.44954 3.72335 10.27471 0.03718 -0.01448 -0.03355 551.61076 1658.26851 -770.80407 -0.00505 0.00000 0.00000 0.00000 -32 -time= 243.000 (fs) Energy= -186.45248 (Hartree) Temperature= 786.009 (Given Temp.= 856.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.41736 -0.02143 -0.09688 -0.00012 -0.08342 -0.04667 532.95721 568.54180 -1043.90828 -0.00968 0.00000 0.00000 0.00000 - C 1.77839 -0.01349 -0.31121 -0.02917 0.01895 -0.00854 -563.24462 -114.60630 -647.45266 0.00340 0.00000 0.00000 0.00000 - C -0.39553 1.14653 -0.21965 0.01841 0.06750 -0.00788 -289.97683 -1614.53068 154.18226 0.00002 0.00000 0.00000 0.00000 - C 1.05231 1.28689 -0.27721 -0.03427 -0.10648 -0.00193 189.43386 794.13332 -35.69374 -0.00245 0.00000 0.00000 0.00000 - C 1.06177 0.07616 10.04568 0.04128 -0.00818 0.05401 248.68469 -316.48896 1319.50216 -0.04581 0.00000 0.00000 0.00000 - C 3.95395 0.04441 10.31254 -0.00939 0.05693 -0.01421 -919.63732 255.69735 -1181.03733 -0.01478 0.00000 0.00000 0.00000 - C 1.81483 1.35389 10.21339 -0.03456 -0.06516 -0.00428 48.83021 -897.06399 502.47944 0.03204 0.00000 0.00000 0.00000 - C 3.18178 1.34559 10.38842 0.06492 -0.04791 -0.02801 851.45675 633.69495 -444.65258 -0.03026 0.00000 0.00000 0.00000 - C 7.41505 2.41211 -0.28352 0.01287 -0.03036 -0.00568 -1189.02671 152.65245 675.38562 0.01593 0.00000 0.00000 0.00000 - C 1.70724 2.45485 -0.27779 0.05114 0.03858 -0.00127 -866.26879 -502.36751 -426.37863 0.01402 0.00000 0.00000 0.00000 - C -0.40459 3.62773 -0.41743 0.01383 0.04607 0.04583 215.42736 -114.52195 -465.72518 -0.02013 0.00000 0.00000 0.00000 - C 1.04325 3.71326 -0.39748 -0.02569 -0.03232 0.00965 -1090.83617 -516.60159 276.94806 0.00072 0.00000 0.00000 0.00000 - C 1.08668 2.51729 10.22096 0.01128 0.04579 -0.01268 763.50174 -339.01734 578.15995 0.02464 0.00000 0.00000 0.00000 - C 3.96443 2.53610 10.27943 -0.04709 -0.01466 0.01659 -229.99120 47.01762 185.07667 0.03408 0.00000 0.00000 0.00000 - C 1.85777 3.76042 10.22222 -0.05112 0.01426 -0.01801 876.96588 13.38182 -602.44457 -0.02257 0.00000 0.00000 0.00000 - C 3.29018 3.74970 10.23187 -0.04667 0.01488 0.01137 2156.59602 686.57809 381.88449 0.02266 0.00000 0.00000 0.00000 - C 3.16820 -0.10224 -0.32190 0.02222 0.04722 0.03177 199.28587 -16.77368 888.71085 -0.00440 0.00000 0.00000 0.00000 - C 5.98129 -0.18304 -0.12454 0.03770 0.04492 0.02104 -874.18477 304.10478 430.79912 0.03085 0.00000 0.00000 0.00000 - C 3.85388 1.21607 -0.17964 0.03612 -0.11057 -0.00344 -1374.85933 327.74186 182.41034 0.00003 0.00000 0.00000 0.00000 - C 5.30934 1.01683 -0.17148 -0.03357 0.10288 -0.00006 702.41065 -752.61522 923.72086 -0.01442 0.00000 0.00000 0.00000 - C 5.36986 0.07503 10.14326 -0.00209 0.01446 0.01666 275.74239 -359.74282 55.70629 0.00428 0.00000 0.00000 0.00000 - C -0.37539 0.04585 10.24827 0.04831 -0.01826 -0.02530 -267.29653 945.96213 -750.75854 0.01464 0.00000 0.00000 0.00000 - C 6.08299 1.31495 10.12079 -0.04403 0.00206 0.03756 -503.01640 -816.19624 451.08166 -0.01793 0.00000 0.00000 0.00000 - C 7.47523 1.24938 10.20936 0.00191 0.04543 -0.02040 582.20282 -192.05244 863.88571 0.02556 0.00000 0.00000 0.00000 - C 3.16351 2.38489 -0.11592 -0.02822 0.03857 -0.02504 569.65315 -411.45103 -447.18763 0.00552 0.00000 0.00000 0.00000 - C 6.01179 2.33732 -0.22792 -0.00958 -0.03207 0.03596 -804.43290 1084.11319 82.25927 -0.00513 0.00000 0.00000 0.00000 - C 3.88345 3.59479 -0.15719 0.00739 0.00672 0.01645 -1602.94973 -548.38951 -409.02743 -0.00256 0.00000 0.00000 0.00000 - C 5.32198 3.53923 0.06452 -0.03934 -0.01617 -0.06030 -309.86027 945.91058 -1428.01953 -0.01172 0.00000 0.00000 0.00000 - C 5.31341 2.56545 10.34025 0.08816 -0.03558 -0.04350 999.42750 -392.53595 -636.63458 -0.01131 0.00000 0.00000 0.00000 - C -0.31846 2.47882 10.09303 -0.01825 0.02999 0.04022 -511.02345 114.64505 1042.41759 -0.02809 0.00000 0.00000 0.00000 - C 6.07780 3.76654 10.17969 -0.03993 -0.00613 0.02013 1513.15943 -478.18773 387.66330 0.01417 0.00000 0.00000 0.00000 - C 7.45625 3.73844 10.26607 0.03730 -0.02781 -0.03029 670.86948 1508.96798 -863.35293 -0.00132 0.00000 0.00000 0.00000 -32 -time= 244.000 (fs) Energy= -186.45653 (Hartree) Temperature= 719.303 (Given Temp.= 855.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.42240 -0.01941 -0.10863 -0.01138 -0.09401 -0.04241 503.60525 202.14886 -1174.98082 -0.00728 0.00000 0.00000 0.00000 - C 1.77189 -0.01381 -0.31768 -0.02363 0.01639 -0.00577 -649.99259 -32.16925 -646.64386 -0.00175 0.00000 0.00000 0.00000 - C -0.39753 1.13398 -0.21851 0.02005 0.08854 -0.00880 -200.17247 -1255.46074 114.14911 0.00092 0.00000 0.00000 0.00000 - C 1.05272 1.29012 -0.27762 -0.03999 -0.11739 -0.00294 41.36418 322.74397 -41.47640 0.00117 0.00000 0.00000 0.00000 - C 1.06579 0.07283 10.06033 0.04018 -0.00681 0.04806 401.28248 -332.25931 1465.22507 -0.04250 0.00000 0.00000 0.00000 - C 3.94488 0.04912 10.30080 0.01231 0.06159 -0.01110 -907.51140 470.81699 -1174.13287 -0.01123 0.00000 0.00000 0.00000 - C 1.81390 1.34279 10.21797 -0.02695 -0.05445 -0.00234 -92.81405 -1110.54469 458.02378 0.03133 0.00000 0.00000 0.00000 - C 3.19244 1.34965 10.38309 0.04775 -0.05289 -0.02803 1066.45554 406.58600 -533.15664 -0.02879 0.00000 0.00000 0.00000 - C 7.40432 2.41233 -0.27736 0.02160 -0.03090 -0.00710 -1072.73875 22.23824 615.94297 0.01010 0.00000 0.00000 0.00000 - C 1.70111 2.45165 -0.28187 0.05792 0.04435 0.00028 -613.56806 -319.95112 -408.31569 0.01229 0.00000 0.00000 0.00000 - C -0.40200 3.62850 -0.42000 0.00289 0.03923 0.04612 259.39237 76.97465 -256.07257 -0.01856 0.00000 0.00000 0.00000 - C 1.03190 3.70707 -0.39448 -0.01425 -0.02536 0.00753 -1134.96239 -618.60378 300.79255 0.00234 0.00000 0.00000 0.00000 - C 1.09436 2.51593 10.22592 0.00406 0.04300 -0.01374 767.48600 -136.45403 495.84864 0.02100 0.00000 0.00000 0.00000 - C 3.96036 2.53596 10.28185 -0.02213 -0.01033 0.01507 -406.88174 -14.51197 241.80049 0.03038 0.00000 0.00000 0.00000 - C 1.86400 3.76112 10.21580 -0.04705 0.01080 -0.01338 623.81531 69.98420 -642.18616 -0.02523 0.00000 0.00000 0.00000 - C 3.30870 3.75679 10.23594 -0.06909 0.00600 0.00825 1851.92653 709.18855 406.92063 0.02542 0.00000 0.00000 0.00000 - C 3.17098 -0.10050 -0.31221 0.00586 0.04456 0.02738 277.90221 174.07319 968.34076 -0.00321 0.00000 0.00000 0.00000 - C 5.97454 -0.17835 -0.11962 0.04939 0.04188 0.01768 -675.11300 468.28646 492.09720 0.03068 0.00000 0.00000 0.00000 - C 3.84233 1.21472 -0.17805 0.05269 -0.11548 -0.00191 -1154.96670 -134.81898 158.70340 -0.00058 0.00000 0.00000 0.00000 - C 5.31463 1.01385 -0.16275 -0.04780 0.11403 -0.00140 529.29915 -297.99605 873.43008 -0.01577 0.00000 0.00000 0.00000 - C 5.37238 0.07220 10.14446 -0.00690 0.01029 0.01662 252.40087 -282.08869 119.74806 0.00106 0.00000 0.00000 0.00000 - C -0.37598 0.05406 10.24015 0.05740 -0.02291 -0.02197 -58.43619 821.21115 -811.79273 0.01711 0.00000 0.00000 0.00000 - C 6.07646 1.30731 10.12657 -0.03026 0.00538 0.03562 -652.79209 -763.66803 577.72325 -0.01452 0.00000 0.00000 0.00000 - C 7.48081 1.24939 10.21671 -0.01062 0.05219 -0.02123 558.34191 1.07031 734.99966 0.02429 0.00000 0.00000 0.00000 - C 3.16776 2.38255 -0.12115 -0.04434 0.03936 -0.02494 425.27221 -233.99679 -523.63541 0.00715 0.00000 0.00000 0.00000 - C 6.00380 2.34628 -0.22569 -0.00527 -0.03868 0.03436 -799.31970 896.29126 222.46523 -0.00388 0.00000 0.00000 0.00000 - C 3.86859 3.58988 -0.16040 0.02361 0.01492 0.01701 -1486.24963 -491.62716 -320.64651 -0.00340 0.00000 0.00000 0.00000 - C 5.31746 3.54752 0.04859 -0.04755 -0.02148 -0.05521 -451.27125 829.53735 -1593.11004 -0.01021 0.00000 0.00000 0.00000 - C 5.32641 2.56030 10.33248 0.07067 -0.03499 -0.04011 1299.86387 -514.39058 -777.05408 -0.01405 0.00000 0.00000 0.00000 - C -0.32402 2.48111 10.10451 -0.00476 0.03219 0.03761 -556.70245 229.05269 1147.69469 -0.03082 0.00000 0.00000 0.00000 - C 6.09050 3.76177 10.18416 -0.04899 -0.00046 0.01725 1270.52927 -476.92142 447.64886 0.01410 0.00000 0.00000 0.00000 - C 7.46409 3.75159 10.25669 0.03451 -0.03858 -0.02674 784.55530 1315.25875 -938.35064 0.00245 0.00000 0.00000 0.00000 -32 -time= 245.000 (fs) Energy= -186.46497 (Hartree) Temperature= 683.028 (Given Temp.= 854.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.42671 -0.02128 -0.12146 -0.01996 -0.09698 -0.03784 431.11797 -186.93791 -1283.37380 -0.00479 0.00000 0.00000 0.00000 - C 1.76478 -0.01345 -0.32403 -0.01808 0.01252 -0.00279 -710.65500 35.51022 -635.55347 -0.00645 0.00000 0.00000 0.00000 - C -0.39862 1.12565 -0.21778 0.01962 0.10092 -0.00914 -108.85454 -832.55887 72.69596 0.00158 0.00000 0.00000 0.00000 - C 1.05151 1.28845 -0.27814 -0.04114 -0.11838 -0.00394 -121.78769 -166.84741 -51.09832 0.00386 0.00000 0.00000 0.00000 - C 1.07120 0.06941 10.07614 0.03673 -0.00540 0.04147 541.77363 -342.07686 1581.05168 -0.03746 0.00000 0.00000 0.00000 - C 3.93678 0.05606 10.28923 0.03149 0.06201 -0.00818 -809.84809 693.78194 -1156.57367 -0.00724 0.00000 0.00000 0.00000 - C 1.81194 1.33008 10.22222 -0.01785 -0.04063 -0.00023 -196.33979 -1270.87807 424.37008 0.02894 0.00000 0.00000 0.00000 - C 3.20446 1.35137 10.37692 0.02844 -0.05569 -0.02770 1202.16842 172.15470 -617.68274 -0.02616 0.00000 0.00000 0.00000 - C 7.39503 2.41130 -0.27181 0.02857 -0.02908 -0.00810 -928.94609 -103.30973 554.76125 0.00429 0.00000 0.00000 0.00000 - C 1.69763 2.45040 -0.28573 0.05927 0.04308 0.00162 -347.90461 -124.49585 -385.50209 0.00972 0.00000 0.00000 0.00000 - C -0.39942 3.63080 -0.42056 -0.00859 0.02995 0.04547 257.28256 230.80366 -56.82041 -0.01589 0.00000 0.00000 0.00000 - C 1.02058 3.70019 -0.39132 -0.00148 -0.01756 0.00562 -1132.18127 -687.88818 315.21010 0.00439 0.00000 0.00000 0.00000 - C 1.10179 2.51636 10.23006 -0.00214 0.03707 -0.01441 743.19102 43.84444 414.30414 0.01648 0.00000 0.00000 0.00000 - C 3.95562 2.53540 10.28474 0.00232 -0.00488 0.01309 -474.40105 -55.30477 289.66848 0.02576 0.00000 0.00000 0.00000 - C 1.86802 3.76222 10.20918 -0.04152 0.00684 -0.00852 401.37953 109.74746 -661.95917 -0.02657 0.00000 0.00000 0.00000 - C 3.32345 3.76375 10.24013 -0.08666 -0.00244 0.00543 1475.70221 695.77684 418.60818 0.02659 0.00000 0.00000 0.00000 - C 3.17385 -0.09705 -0.30194 -0.00951 0.03925 0.02274 286.75683 344.20491 1027.28512 -0.00179 0.00000 0.00000 0.00000 - C 5.97014 -0.17223 -0.11425 0.05616 0.03708 0.01412 -440.54050 612.03071 537.23326 0.02873 0.00000 0.00000 0.00000 - C 3.83351 1.20880 -0.17663 0.06312 -0.11065 -0.00011 -881.69322 -592.47017 142.63282 -0.00141 0.00000 0.00000 0.00000 - C 5.31772 1.01562 -0.15453 -0.05714 0.11815 -0.00231 308.87766 176.78339 821.53524 -0.01610 0.00000 0.00000 0.00000 - C 5.37450 0.06995 10.14626 -0.01172 0.00581 0.01644 211.27572 -225.70716 180.33610 -0.00194 0.00000 0.00000 0.00000 - C -0.37422 0.06092 10.23158 0.06330 -0.02474 -0.01865 175.69515 685.47419 -857.18995 0.01823 0.00000 0.00000 0.00000 - C 6.06906 1.30030 10.13347 -0.01478 0.00822 0.03294 -739.98465 -701.55603 690.53258 -0.00975 0.00000 0.00000 0.00000 - C 7.48567 1.25150 10.22281 -0.02071 0.05453 -0.02141 486.03384 211.06508 610.62053 0.02162 0.00000 0.00000 0.00000 - C 3.17000 2.38192 -0.12711 -0.05508 0.03486 -0.02458 224.26220 -63.18748 -596.23622 0.00788 0.00000 0.00000 0.00000 - C 5.99602 2.35322 -0.22220 -0.00122 -0.04243 0.03225 -778.17637 693.12278 348.99798 -0.00233 0.00000 0.00000 0.00000 - C 3.85547 3.58582 -0.16275 0.03675 0.02265 0.01671 -1312.46857 -405.53797 -235.17288 -0.00293 0.00000 0.00000 0.00000 - C 5.31128 3.55452 0.03128 -0.05147 -0.02340 -0.04993 -618.73342 699.14034 -1730.87266 -0.00878 0.00000 0.00000 0.00000 - C 5.34157 2.55402 10.32351 0.04958 -0.03242 -0.03580 1515.43287 -627.95912 -897.27398 -0.01570 0.00000 0.00000 0.00000 - C -0.32949 2.48458 10.11689 0.00800 0.03332 0.03424 -546.35975 346.49659 1238.29031 -0.03167 0.00000 0.00000 0.00000 - C 6.10056 3.75724 10.18910 -0.05311 0.00472 0.01416 1006.02906 -453.49782 493.38709 0.01275 0.00000 0.00000 0.00000 - C 7.47291 3.76249 10.24673 0.02890 -0.04631 -0.02303 881.89591 1090.27615 -996.21154 0.00610 0.00000 0.00000 0.00000 -32 -time= 246.000 (fs) Energy= -186.47842 (Hartree) Temperature= 683.455 (Given Temp.= 853.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.42999 -0.02696 -0.13516 -0.02534 -0.09129 -0.03296 328.52823 -567.98305 -1369.72248 -0.00236 0.00000 0.00000 0.00000 - C 1.75731 -0.01261 -0.33017 -0.01296 0.00765 0.00025 -746.95729 84.13040 -614.03972 -0.01038 0.00000 0.00000 0.00000 - C -0.39887 1.12182 -0.21746 0.01632 0.10370 -0.00903 -24.21693 -383.20672 32.16957 0.00165 0.00000 0.00000 0.00000 - C 1.04869 1.28210 -0.27878 -0.03799 -0.10966 -0.00490 -281.26892 -635.11612 -64.30792 0.00567 0.00000 0.00000 0.00000 - C 1.07782 0.06595 10.09281 0.03120 -0.00399 0.03453 661.83643 -346.21818 1666.83778 -0.03091 0.00000 0.00000 0.00000 - C 3.93036 0.06514 10.27793 0.04688 0.05689 -0.00557 -641.33718 907.86431 -1129.97398 -0.00302 0.00000 0.00000 0.00000 - C 1.80936 1.31638 10.22623 -0.00807 -0.02451 0.00186 -258.15777 -1369.16319 401.65470 0.02522 0.00000 0.00000 0.00000 - C 3.21701 1.35076 10.36994 0.00891 -0.05555 -0.02697 1254.88655 -61.01630 -697.44262 -0.02254 0.00000 0.00000 0.00000 - C 7.38737 2.40915 -0.26688 0.03360 -0.02582 -0.00870 -766.09874 -215.13958 493.65823 -0.00114 0.00000 0.00000 0.00000 - C 1.69671 2.45096 -0.28932 0.05553 0.03515 0.00272 -91.27382 55.43381 -359.09543 0.00655 0.00000 0.00000 0.00000 - C -0.39733 3.63420 -0.41927 -0.01954 0.01891 0.04391 209.44884 339.58201 129.31940 -0.01204 0.00000 0.00000 0.00000 - C 1.00978 3.69296 -0.38811 0.01178 -0.00957 0.00396 -1079.92809 -723.23042 321.67688 0.00663 0.00000 0.00000 0.00000 - C 1.10875 2.51827 10.23341 -0.00720 0.02883 -0.01471 696.31453 190.92860 335.00097 0.01129 0.00000 0.00000 0.00000 - C 3.95121 2.53468 10.28802 0.02349 0.00104 0.01071 -440.66817 -72.09842 327.56070 0.02054 0.00000 0.00000 0.00000 - C 1.87015 3.76353 10.20256 -0.03492 0.00245 -0.00361 213.47709 131.64917 -662.20100 -0.02653 0.00000 0.00000 0.00000 - C 3.33396 3.77025 10.24432 -0.09835 -0.00926 0.00292 1050.69749 650.15474 418.97561 0.02583 0.00000 0.00000 0.00000 - C 3.17619 -0.09221 -0.29128 -0.02289 0.03122 0.01804 233.68578 484.61819 1066.08153 0.00002 0.00000 0.00000 0.00000 - C 5.96822 -0.16493 -0.10858 0.05752 0.03131 0.01035 -191.67442 729.92784 566.50409 0.02503 0.00000 0.00000 0.00000 - C 3.82769 1.19872 -0.17528 0.06774 -0.09611 0.00181 -582.09875 -1007.69752 134.91496 -0.00237 0.00000 0.00000 0.00000 - C 5.31835 1.02205 -0.14683 -0.06141 0.11471 -0.00276 62.82716 643.60686 770.02506 -0.01559 0.00000 0.00000 0.00000 - C 5.37603 0.06804 10.14863 -0.01596 0.00131 0.01613 153.18796 -190.70856 237.31609 -0.00452 0.00000 0.00000 0.00000 - C -0.37000 0.06642 10.22270 0.06536 -0.02364 -0.01533 421.62370 550.54740 -888.19111 0.01786 0.00000 0.00000 0.00000 - C 6.06145 1.29398 10.14135 0.00138 0.01018 0.02959 -761.48399 -632.35249 787.73621 -0.00401 0.00000 0.00000 0.00000 - C 7.48945 1.25570 10.22774 -0.02738 0.05216 -0.02104 377.60476 419.88520 493.01120 0.01774 0.00000 0.00000 0.00000 - C 3.16991 2.38273 -0.13376 -0.06009 0.02583 -0.02391 -9.15181 80.50430 -664.53758 0.00757 0.00000 0.00000 0.00000 - C 5.98859 2.35808 -0.21759 0.00223 -0.04329 0.02977 -743.08773 486.54023 461.01833 -0.00048 0.00000 0.00000 0.00000 - C 3.84450 3.58289 -0.16431 0.04609 0.02925 0.01565 -1096.93886 -293.42269 -155.70162 -0.00135 0.00000 0.00000 0.00000 - C 5.30333 3.56020 0.01285 -0.05077 -0.02199 -0.04456 -794.24178 568.89984 -1842.94009 -0.00740 0.00000 0.00000 0.00000 - C 5.35794 2.54676 10.31356 0.02716 -0.02759 -0.03064 1637.20644 -726.27110 -995.27345 -0.01588 0.00000 0.00000 0.00000 - C -0.33435 2.48920 10.13002 0.01938 0.03321 0.03028 -486.02644 462.88842 1312.56070 -0.03061 0.00000 0.00000 0.00000 - C 6.10797 3.75313 10.19435 -0.05262 0.00912 0.01085 740.33620 -411.17209 525.10265 0.01008 0.00000 0.00000 0.00000 - C 7.48244 3.77097 10.23635 0.02099 -0.05067 -0.01917 952.94953 847.63512 -1037.69764 0.00947 0.00000 0.00000 0.00000 -32 -time= 247.000 (fs) Energy= -186.49561 (Hartree) Temperature= 714.672 (Given Temp.= 852.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.43209 -0.03603 -0.14950 -0.02782 -0.07708 -0.02766 209.96298 -907.66811 -1434.20663 -0.00004 0.00000 0.00000 0.00000 - C 1.74969 -0.01150 -0.33599 -0.00837 0.00192 0.00325 -761.95005 110.77873 -582.33445 -0.01334 0.00000 0.00000 0.00000 - C -0.39844 1.12236 -0.21752 0.01020 0.09728 -0.00868 42.76229 53.98870 -5.77453 0.00100 0.00000 0.00000 0.00000 - C 1.04449 1.27164 -0.27959 -0.03158 -0.09295 -0.00574 -420.37889 -1045.49835 -80.79483 0.00687 0.00000 0.00000 0.00000 - C 1.08537 0.06250 10.11004 0.02403 -0.00269 0.02751 754.59383 -345.01284 1722.94019 -0.02317 0.00000 0.00000 0.00000 - C 3.92616 0.07605 10.26697 0.05777 0.04555 -0.00326 -420.37344 1091.90672 -1095.97274 0.00134 0.00000 0.00000 0.00000 - C 1.80658 1.30239 10.23013 0.00175 -0.00711 0.00371 -277.79861 -1399.63948 389.17127 0.02056 0.00000 0.00000 0.00000 - C 3.22929 1.34794 10.36223 -0.00914 -0.05160 -0.02574 1228.16868 -281.89749 -771.28474 -0.01815 0.00000 0.00000 0.00000 - C 7.38145 2.40606 -0.26254 0.03656 -0.02166 -0.00883 -592.44608 -308.47795 434.04048 -0.00602 0.00000 0.00000 0.00000 - C 1.69809 2.45290 -0.29262 0.04777 0.02235 0.00363 137.13435 194.37165 -330.16497 0.00316 0.00000 0.00000 0.00000 - C -0.39613 3.63819 -0.41627 -0.02872 0.00667 0.04143 120.20932 398.88095 299.94604 -0.00722 0.00000 0.00000 0.00000 - C 1.00000 3.68570 -0.38489 0.02439 -0.00200 0.00247 -978.57996 -725.73424 321.65714 0.00862 0.00000 0.00000 0.00000 - C 1.11508 2.52125 10.23600 -0.01121 0.01916 -0.01457 632.52259 297.62431 259.07082 0.00566 0.00000 0.00000 0.00000 - C 3.94797 2.53404 10.29156 0.03968 0.00667 0.00799 -323.98497 -64.31904 354.45803 0.01488 0.00000 0.00000 0.00000 - C 1.87077 3.76488 10.19612 -0.02764 -0.00221 0.00119 62.06015 134.96383 -643.66635 -0.02515 0.00000 0.00000 0.00000 - C 3.33998 3.77606 10.24842 -0.10362 -0.01362 0.00066 601.79702 580.38649 409.90355 0.02311 0.00000 0.00000 0.00000 - C 3.17748 -0.08635 -0.28042 -0.03372 0.02055 0.01342 129.75551 586.28249 1085.68044 0.00216 0.00000 0.00000 0.00000 - C 5.96872 -0.15674 -0.10278 0.05369 0.02519 0.00633 49.78050 819.72286 580.03635 0.01975 0.00000 0.00000 0.00000 - C 3.82489 1.18527 -0.17392 0.06741 -0.07348 0.00359 -279.96971 -1344.89129 135.54423 -0.00320 0.00000 0.00000 0.00000 - C 5.31647 1.03279 -0.13963 -0.06085 0.10395 -0.00285 -187.88672 1073.94995 720.56648 -0.01435 0.00000 0.00000 0.00000 - C 5.37684 0.06628 10.15154 -0.01911 -0.00271 0.01564 81.21484 -175.90864 290.57002 -0.00660 0.00000 0.00000 0.00000 - C -0.36336 0.07070 10.21364 0.06342 -0.02013 -0.01189 664.07814 427.76605 -905.62237 0.01605 0.00000 0.00000 0.00000 - C 6.05427 1.28838 10.15003 0.01725 0.01100 0.02569 -717.95156 -559.76495 867.77763 0.00216 0.00000 0.00000 0.00000 - C 7.49193 1.26179 10.23158 -0.03023 0.04547 -0.02024 248.36994 609.22506 383.66168 0.01290 0.00000 0.00000 0.00000 - C 3.16740 2.38453 -0.14104 -0.05971 0.01411 -0.02287 -250.94044 180.63656 -727.71104 0.00621 0.00000 0.00000 0.00000 - C 5.98162 2.36096 -0.21201 0.00493 -0.04115 0.02695 -697.04420 287.75816 558.09681 0.00154 0.00000 0.00000 0.00000 - C 3.83593 3.58128 -0.16516 0.05112 0.03402 0.01394 -856.40746 -160.84898 -84.78312 0.00095 0.00000 0.00000 0.00000 - C 5.29374 3.56472 -0.00645 -0.04551 -0.01771 -0.03896 -959.29502 451.86098 -1930.54283 -0.00607 0.00000 0.00000 0.00000 - C 5.37459 2.53875 10.30287 0.00521 -0.02053 -0.02480 1664.99461 -801.27672 -1069.06940 -0.01457 0.00000 0.00000 0.00000 - C -0.33818 2.49494 10.14371 0.02898 0.03161 0.02587 -383.66789 573.66925 1369.21588 -0.02777 0.00000 0.00000 0.00000 - C 6.11288 3.74959 10.19977 -0.04833 0.01256 0.00741 491.27119 -353.90034 542.73136 0.00631 0.00000 0.00000 0.00000 - C 7.49234 3.77698 10.22572 0.01155 -0.05137 -0.01518 989.99907 601.06569 -1063.14041 0.01243 0.00000 0.00000 0.00000 -32 -time= 248.000 (fs) Energy= -186.51379 (Hartree) Temperature= 760.188 (Given Temp.= 851.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.43297 -0.04778 -0.16426 -0.02832 -0.05590 -0.02176 87.49663 -1174.48363 -1475.98775 0.00222 0.00000 0.00000 0.00000 - C 1.74211 -0.01037 -0.34140 -0.00430 -0.00456 0.00607 -758.67986 113.11531 -540.85509 -0.01523 0.00000 0.00000 0.00000 - C -0.39762 1.12680 -0.21792 0.00223 0.08333 -0.00836 81.82569 443.80183 -40.42421 -0.00027 0.00000 0.00000 0.00000 - C 1.03922 1.25794 -0.28059 -0.02343 -0.07079 -0.00649 -527.35737 -1369.63928 -99.95968 0.00775 0.00000 0.00000 0.00000 - C 1.09352 0.05911 10.12754 0.01576 -0.00160 0.02058 814.81849 -339.11273 1750.24595 -0.01465 0.00000 0.00000 0.00000 - C 3.92449 0.08828 10.25642 0.06392 0.02853 -0.00117 -166.91074 1222.58427 -1055.75645 0.00573 0.00000 0.00000 0.00000 - C 1.80401 1.28879 10.23398 0.01111 0.01041 0.00521 -257.24996 -1360.29816 385.27827 0.01539 0.00000 0.00000 0.00000 - C 3.24061 1.34318 10.35385 -0.02454 -0.04333 -0.02402 1131.57842 -476.34756 -837.53719 -0.01329 0.00000 0.00000 0.00000 - C 7.37729 2.40225 -0.25876 0.03733 -0.01693 -0.00855 -416.17651 -380.85575 377.38493 -0.01028 0.00000 0.00000 0.00000 - C 1.70132 2.45565 -0.29561 0.03725 0.00713 0.00432 323.15372 275.08658 -299.40259 0.00005 0.00000 0.00000 0.00000 - C -0.39614 3.64225 -0.41174 -0.03479 -0.00635 0.03820 -1.49994 406.39689 452.58745 -0.00180 0.00000 0.00000 0.00000 - C 0.99167 3.67872 -0.38173 0.03519 0.00471 0.00116 -832.62645 -698.53049 316.05229 0.00984 0.00000 0.00000 0.00000 - C 1.12064 2.52485 10.23788 -0.01422 0.00891 -0.01400 556.53566 360.42727 187.78221 -0.00009 0.00000 0.00000 0.00000 - C 3.94649 2.53370 10.29526 0.05003 0.01122 0.00506 -148.17477 -34.30415 369.55147 0.00888 0.00000 0.00000 0.00000 - C 1.87025 3.76608 10.19005 -0.02010 -0.00696 0.00572 -52.48296 119.47236 -607.49663 -0.02257 0.00000 0.00000 0.00000 - C 3.34152 3.78103 10.25234 -0.10269 -0.01551 -0.00143 154.53372 497.23692 392.71506 0.01873 0.00000 0.00000 0.00000 - C 3.17736 -0.07994 -0.26955 -0.04178 0.00782 0.00900 -12.60296 640.66659 1087.10349 0.00440 0.00000 0.00000 0.00000 - C 5.97136 -0.14792 -0.09701 0.04533 0.01924 0.00209 263.92152 881.49211 577.47204 0.01322 0.00000 0.00000 0.00000 - C 3.82495 1.16951 -0.17249 0.06316 -0.04534 0.00507 5.56742 -1575.93355 143.51827 -0.00364 0.00000 0.00000 0.00000 - C 5.31223 1.04720 -0.13288 -0.05584 0.08677 -0.00261 -424.24256 1441.05408 674.11079 -0.01244 0.00000 0.00000 0.00000 - C 5.37684 0.06450 10.15494 -0.02069 -0.00591 0.01497 0.15060 -178.28453 339.59917 -0.00809 0.00000 0.00000 0.00000 - C -0.35449 0.07396 10.20455 0.05766 -0.01506 -0.00835 887.60040 325.74776 -909.50779 0.01299 0.00000 0.00000 0.00000 - C 6.04813 1.28350 10.15932 0.03184 0.01051 0.02142 -613.50401 -488.19586 929.29125 0.00826 0.00000 0.00000 0.00000 - C 7.49307 1.26942 10.23441 -0.02935 0.03541 -0.01911 114.34198 763.03292 283.43771 0.00742 0.00000 0.00000 0.00000 - C 3.16260 2.38682 -0.14888 -0.05446 0.00207 -0.02136 -479.61591 228.77625 -784.52322 0.00395 0.00000 0.00000 0.00000 - C 5.97518 2.36204 -0.20561 0.00687 -0.03602 0.02376 -643.31123 107.75379 639.77247 0.00359 0.00000 0.00000 0.00000 - C 3.82985 3.58112 -0.16540 0.05161 0.03631 0.01179 -608.56868 -15.81707 -24.35495 0.00348 0.00000 0.00000 0.00000 - C 5.28278 3.56831 -0.02639 -0.03612 -0.01149 -0.03290 -1096.25220 358.44402 -1993.78067 -0.00484 0.00000 0.00000 0.00000 - C 5.39064 2.53030 10.29169 -0.01510 -0.01155 -0.01865 1605.04235 -845.14979 -1117.08183 -0.01198 0.00000 0.00000 0.00000 - C -0.34067 2.50167 10.15778 0.03651 0.02839 0.02112 -248.14502 673.27931 1407.08285 -0.02348 0.00000 0.00000 0.00000 - C 6.11560 3.74673 10.20524 -0.04143 0.01487 0.00388 272.39267 -286.04005 546.31067 0.00184 0.00000 0.00000 0.00000 - C 7.50223 3.78062 10.21499 0.00157 -0.04834 -0.01109 988.44185 364.62434 -1072.62827 0.01492 0.00000 0.00000 0.00000 -32 -time= 249.000 (fs) Energy= -186.52984 (Hartree) Temperature= 798.952 (Given Temp.= 850.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.43266 -0.06122 -0.17920 -0.02809 -0.03021 -0.01539 -31.01033 -1344.05635 -1493.31954 0.00448 0.00000 0.00000 0.00000 - C 1.73471 -0.00948 -0.34631 -0.00063 -0.01157 0.00867 -739.86163 89.29962 -490.49814 -0.01602 0.00000 0.00000 0.00000 - C -0.39675 1.13439 -0.21865 -0.00610 0.06423 -0.00828 86.88193 758.93891 -72.17066 -0.00185 0.00000 0.00000 0.00000 - C 1.03325 1.24205 -0.28180 -0.01500 -0.04589 -0.00704 -596.78934 -1589.98911 -121.34117 0.00849 0.00000 0.00000 0.00000 - C 1.10191 0.05582 10.14504 0.00716 -0.00056 0.01381 839.52218 -329.38269 1749.84873 -0.00589 0.00000 0.00000 0.00000 - C 3.92548 0.10107 10.24632 0.06554 0.00724 0.00069 98.98799 1279.40537 -1010.07065 0.01004 0.00000 0.00000 0.00000 - C 1.80201 1.27625 10.23786 0.01954 0.02687 0.00628 -200.16406 -1253.37834 387.96251 0.01011 0.00000 0.00000 0.00000 - C 3.25040 1.33690 10.34491 -0.03657 -0.03084 -0.02186 978.50842 -628.48735 -894.45864 -0.00827 0.00000 0.00000 0.00000 - C 7.37483 2.39794 -0.25551 0.03588 -0.01176 -0.00786 -245.68343 -431.02382 324.94171 -0.01386 0.00000 0.00000 0.00000 - C 1.70590 2.45856 -0.29829 0.02516 -0.00820 0.00476 458.03437 290.73410 -267.63269 -0.00240 0.00000 0.00000 0.00000 - C -0.39756 3.64587 -0.40589 -0.03682 -0.01971 0.03426 -141.84960 361.38221 585.20572 0.00368 0.00000 0.00000 0.00000 - C 0.98516 3.67226 -0.37867 0.04304 0.01018 0.00004 -650.89554 -646.17170 305.72392 0.00992 0.00000 0.00000 0.00000 - C 1.12537 2.52865 10.23910 -0.01630 -0.00104 -0.01302 472.55813 379.18426 122.38236 -0.00561 0.00000 0.00000 0.00000 - C 3.94710 2.53382 10.29898 0.05449 0.01421 0.00204 60.79394 12.61757 372.38337 0.00267 0.00000 0.00000 0.00000 - C 1.86894 3.76694 10.18449 -0.01282 -0.01146 0.00982 -131.11536 85.70004 -555.36096 -0.01904 0.00000 0.00000 0.00000 - C 3.33885 3.78514 10.25602 -0.09612 -0.01541 -0.00343 -267.31576 410.91631 368.25795 0.01319 0.00000 0.00000 0.00000 - C 3.17555 -0.07352 -0.25884 -0.04692 -0.00594 0.00496 -180.64666 641.67619 1071.61137 0.00644 0.00000 0.00000 0.00000 - C 5.97570 -0.13875 -0.09142 0.03356 0.01374 -0.00236 434.24858 917.07020 558.41457 0.00586 0.00000 0.00000 0.00000 - C 3.82755 1.15268 -0.17092 0.05572 -0.01484 0.00608 260.17099 -1683.71721 157.20322 -0.00349 0.00000 0.00000 0.00000 - C 5.30593 1.06443 -0.12657 -0.04718 0.06481 -0.00209 -629.38201 1722.50693 631.48051 -0.00987 0.00000 0.00000 0.00000 - C 5.37601 0.06256 10.15877 -0.02032 -0.00799 0.01414 -83.39535 -193.61236 383.85216 -0.00897 0.00000 0.00000 0.00000 - C -0.34371 0.07645 10.19555 0.04860 -0.00948 -0.00466 1077.92326 249.43086 -899.74640 0.00900 0.00000 0.00000 0.00000 - C 6.04357 1.27927 10.16903 0.04419 0.00880 0.01702 -455.76754 -422.48029 971.43801 0.01382 0.00000 0.00000 0.00000 - C 7.49298 1.27811 10.23634 -0.02514 0.02342 -0.01773 -9.58406 869.55313 192.84560 0.00167 0.00000 0.00000 0.00000 - C 3.15584 2.38908 -0.15721 -0.04504 -0.00822 -0.01930 -676.52962 226.20447 -833.25849 0.00112 0.00000 0.00000 0.00000 - C 5.96934 2.36161 -0.19856 0.00823 -0.02798 0.02023 -584.90587 -42.75494 705.20817 0.00546 0.00000 0.00000 0.00000 - C 3.82614 3.58244 -0.16515 0.04747 0.03584 0.00929 -371.25884 131.46349 24.45423 0.00581 0.00000 0.00000 0.00000 - C 5.27088 3.57126 -0.04671 -0.02338 -0.00442 -0.02636 -1189.73406 294.97580 -2031.38890 -0.00378 0.00000 0.00000 0.00000 - C 5.40531 2.52178 10.28030 -0.03280 -0.00125 -0.01249 1467.47734 -851.45580 -1139.00448 -0.00846 0.00000 0.00000 0.00000 - C -0.34156 2.50923 10.17203 0.04185 0.02347 0.01614 -88.97608 755.72562 1425.22110 -0.01820 0.00000 0.00000 0.00000 - C 6.11652 3.74460 10.21060 -0.03310 0.01593 0.00028 92.14873 -212.39108 535.96036 -0.00291 0.00000 0.00000 0.00000 - C 7.51170 3.78215 10.20433 -0.00801 -0.04192 -0.00687 947.60923 152.11595 -1066.14486 0.01684 0.00000 0.00000 0.00000 -32 -time= 250.000 (fs) Energy= -186.54130 (Hartree) Temperature= 812.954 (Given Temp.= 849.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.43123 -0.07525 -0.19405 -0.02790 -0.00286 -0.00870 -142.97193 -1402.65113 -1485.03184 0.00673 0.00000 0.00000 0.00000 - C 1.72763 -0.00910 -0.35063 0.00274 -0.01883 0.01094 -707.54602 38.36873 -432.35610 -0.01572 0.00000 0.00000 0.00000 - C -0.39617 1.14421 -0.21967 -0.01338 0.04240 -0.00851 58.15898 982.44261 -102.14836 -0.00340 0.00000 0.00000 0.00000 - C 1.02696 1.22504 -0.28324 -0.00743 -0.02055 -0.00739 -629.20382 -1700.31182 -144.00965 0.00915 0.00000 0.00000 0.00000 - C 1.11020 0.05265 10.16227 -0.00102 0.00062 0.00737 828.85415 -316.12584 1723.14384 0.00255 0.00000 0.00000 0.00000 - C 3.92907 0.11356 10.23672 0.06290 -0.01598 0.00250 358.91685 1248.31292 -959.63962 0.01415 0.00000 0.00000 0.00000 - C 1.80089 1.26539 10.24181 0.02667 0.04125 0.00686 -111.85028 -1085.81950 395.05204 0.00509 0.00000 0.00000 0.00000 - C 3.25824 1.32966 10.33550 -0.04490 -0.01518 -0.01928 784.73417 -723.37567 -940.49069 -0.00345 0.00000 0.00000 0.00000 - C 7.37394 2.39336 -0.25273 0.03226 -0.00616 -0.00681 -89.25307 -458.16633 277.92515 -0.01665 0.00000 0.00000 0.00000 - C 1.71128 2.46100 -0.30065 0.01239 -0.02188 0.00491 537.98994 243.91313 -235.75673 -0.00393 0.00000 0.00000 0.00000 - C -0.40040 3.64851 -0.39893 -0.03444 -0.03268 0.02989 -283.82537 264.76864 695.96193 0.00864 0.00000 0.00000 0.00000 - C 0.98070 3.66651 -0.37576 0.04721 0.01418 -0.00093 -446.46514 -574.59669 291.51311 0.00873 0.00000 0.00000 0.00000 - C 1.12921 2.53222 10.23975 -0.01751 -0.01004 -0.01171 384.48056 357.10076 64.06269 -0.01057 0.00000 0.00000 0.00000 - C 3.94988 2.53452 10.30261 0.05355 0.01539 -0.00103 277.89567 69.37551 363.10235 -0.00354 0.00000 0.00000 0.00000 - C 1.86717 3.76729 10.17960 -0.00642 -0.01541 0.01342 -176.71767 35.38090 -489.50327 -0.01483 0.00000 0.00000 0.00000 - C 3.33242 3.78843 10.25940 -0.08464 -0.01426 -0.00544 -642.76872 329.32312 337.05554 0.00710 0.00000 0.00000 0.00000 - C 3.17194 -0.06765 -0.24842 -0.04899 -0.01923 0.00138 -361.56620 587.44360 1041.15618 0.00797 0.00000 0.00000 0.00000 - C 5.98119 -0.12946 -0.08620 0.01980 0.00862 -0.00690 549.25047 929.27773 522.57065 -0.00189 0.00000 0.00000 0.00000 - C 3.83228 1.13603 -0.16917 0.04549 0.01482 0.00651 472.84445 -1664.24853 174.36320 -0.00275 0.00000 0.00000 0.00000 - C 5.29803 1.08346 -0.12064 -0.03582 0.03996 -0.00140 -790.20493 1902.92651 593.28692 -0.00656 0.00000 0.00000 0.00000 - C 5.37439 0.06040 10.16300 -0.01774 -0.00877 0.01318 -161.51230 -216.73045 422.87674 -0.00926 0.00000 0.00000 0.00000 - C -0.33147 0.07844 10.18679 0.03709 -0.00433 -0.00093 1223.29677 199.40542 -876.09171 0.00452 0.00000 0.00000 0.00000 - C 6.04102 1.27560 10.17898 0.05355 0.00620 0.01266 -255.90596 -367.05991 994.37133 0.01848 0.00000 0.00000 0.00000 - C 7.49187 1.28734 10.23746 -0.01829 0.01092 -0.01617 -110.63729 923.09145 112.19198 -0.00397 0.00000 0.00000 0.00000 - C 3.14757 2.39091 -0.16593 -0.03221 -0.01551 -0.01672 -826.47068 182.35583 -871.86040 -0.00197 0.00000 0.00000 0.00000 - C 5.96409 2.36007 -0.19102 0.00922 -0.01742 0.01631 -524.10161 -153.70527 753.67151 0.00689 0.00000 0.00000 0.00000 - C 3.82451 3.58514 -0.16455 0.03919 0.03264 0.00661 -162.13071 269.95842 60.83387 0.00770 0.00000 0.00000 0.00000 - C 5.25860 3.57389 -0.06713 -0.00827 0.00254 -0.01936 -1228.04500 263.22978 -2041.99541 -0.00294 0.00000 0.00000 0.00000 - C 5.41797 2.51362 10.26895 -0.04722 0.00950 -0.00660 1265.85212 -816.35906 -1135.70917 -0.00445 0.00000 0.00000 0.00000 - C -0.34071 2.51738 10.18627 0.04484 0.01695 0.01114 84.14591 814.83611 1423.19126 -0.01245 0.00000 0.00000 0.00000 - C 6.11607 3.74322 10.21572 -0.02433 0.01572 -0.00330 -45.82239 -138.07319 511.86127 -0.00748 0.00000 0.00000 0.00000 - C 7.52041 3.78190 10.19389 -0.01639 -0.03257 -0.00272 870.57904 -24.28777 -1043.59861 0.01811 0.00000 0.00000 0.00000 -32 -time= 251.000 (fs) Energy= -186.54706 (Hartree) Temperature= 792.827 (Given Temp.= 848.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.42874 -0.08873 -0.20855 -0.02802 0.02347 -0.00216 -248.93303 -1348.70239 -1450.79005 0.00882 0.00000 0.00000 0.00000 - C 1.72100 -0.00949 -0.35431 0.00590 -0.02578 0.01287 -663.42139 -39.44947 -367.97292 -0.01436 0.00000 0.00000 0.00000 - C -0.39616 1.15529 -0.22098 -0.01850 0.01990 -0.00902 1.41137 1107.75959 -131.71442 -0.00464 0.00000 0.00000 0.00000 - C 1.02066 1.20800 -0.28491 -0.00137 0.00342 -0.00747 -629.82005 -1703.87094 -167.08786 0.00964 0.00000 0.00000 0.00000 - C 1.11806 0.04967 10.17900 -0.00801 0.00206 0.00136 786.01543 -298.87187 1672.43866 0.01012 0.00000 0.00000 0.00000 - C 3.93503 0.12481 10.22767 0.05615 -0.03843 0.00434 596.12511 1125.45560 -904.69840 0.01789 0.00000 0.00000 0.00000 - C 1.80090 1.25671 10.24585 0.03202 0.05256 0.00698 1.06135 -868.55839 404.32272 0.00065 0.00000 0.00000 0.00000 - C 3.26391 1.32215 10.32576 -0.04925 0.00192 -0.01638 566.75869 -750.88335 -974.40697 0.00081 0.00000 0.00000 0.00000 - C 7.37439 2.38874 -0.25036 0.02669 -0.00023 -0.00547 45.16859 -461.64498 237.47957 -0.01847 0.00000 0.00000 0.00000 - C 1.71691 2.46244 -0.30270 -0.00037 -0.03291 0.00481 562.90618 144.17244 -204.90391 -0.00453 0.00000 0.00000 0.00000 - C -0.40450 3.64972 -0.39109 -0.02802 -0.04423 0.02534 -409.61921 120.44042 784.18082 0.01261 0.00000 0.00000 0.00000 - C 0.97835 3.66160 -0.37302 0.04745 0.01645 -0.00164 -234.99725 -490.51314 274.18394 0.00639 0.00000 0.00000 0.00000 - C 1.13217 2.53522 10.23988 -0.01777 -0.01763 -0.01009 295.80652 299.87295 13.81523 -0.01468 0.00000 0.00000 0.00000 - C 3.95469 2.53580 10.30603 0.04801 0.01497 -0.00410 481.13403 128.28641 342.01488 -0.00944 0.00000 0.00000 0.00000 - C 1.86523 3.76700 10.17547 -0.00136 -0.01844 0.01645 -194.38176 -28.52425 -412.41469 -0.01024 0.00000 0.00000 0.00000 - C 3.32288 3.79099 10.26239 -0.06916 -0.01284 -0.00733 -954.52189 256.35607 299.37762 0.00101 0.00000 0.00000 0.00000 - C 3.16651 -0.06282 -0.23844 -0.04783 -0.03030 -0.00164 -542.51453 482.36720 998.13008 0.00870 0.00000 0.00000 0.00000 - C 5.98723 -0.12025 -0.08149 0.00534 0.00396 -0.01136 603.55046 920.66378 470.34213 -0.00948 0.00000 0.00000 0.00000 - C 3.83862 1.12077 -0.16725 0.03257 0.04083 0.00632 634.43574 -1526.69251 192.52182 -0.00165 0.00000 0.00000 0.00000 - C 5.28905 1.10321 -0.11504 -0.02278 0.01422 -0.00058 -897.94040 1975.41036 559.96327 -0.00251 0.00000 0.00000 0.00000 - C 5.37214 0.05798 10.16757 -0.01285 -0.00830 0.01209 -225.60534 -242.01462 456.37694 -0.00890 0.00000 0.00000 0.00000 - C -0.31832 0.08017 10.17840 0.02397 -0.00021 0.00268 1315.92075 172.60046 -838.89524 -0.00002 0.00000 0.00000 0.00000 - C 6.04074 1.27235 10.18897 0.05931 0.00343 0.00849 -27.71770 -324.90009 999.08505 0.02186 0.00000 0.00000 0.00000 - C 7.49008 1.29659 10.23788 -0.00945 -0.00086 -0.01440 -179.30385 924.07991 41.68407 -0.00909 0.00000 0.00000 0.00000 - C 3.13839 2.39202 -0.17492 -0.01687 -0.01959 -0.01366 -917.91932 111.19668 -898.61456 -0.00493 0.00000 0.00000 0.00000 - C 5.95947 2.35790 -0.18318 0.01011 -0.00500 0.01210 -462.37446 -216.85924 784.36962 0.00768 0.00000 0.00000 0.00000 - C 3.82455 3.58903 -0.16370 0.02753 0.02721 0.00380 3.70217 389.15103 84.69515 0.00910 0.00000 0.00000 0.00000 - C 5.24656 3.57650 -0.08737 0.00812 0.00866 -0.01219 -1204.06795 261.17593 -2024.76168 -0.00238 0.00000 0.00000 0.00000 - C 5.42813 2.50622 10.25785 -0.05782 0.01962 -0.00110 1016.06016 -739.89314 -1109.29551 -0.00042 0.00000 0.00000 0.00000 - C -0.33810 2.52583 10.20028 0.04543 0.00918 0.00627 261.28001 845.21671 1401.72804 -0.00674 0.00000 0.00000 0.00000 - C 6.11465 3.74254 10.22046 -0.01594 0.01432 -0.00673 -141.93487 -68.16409 474.66641 -0.01153 0.00000 0.00000 0.00000 - C 7.52805 3.78036 10.18384 -0.02306 -0.02125 0.00131 763.73644 -154.66305 -1005.81981 0.01872 0.00000 0.00000 0.00000 -32 -time= 252.000 (fs) Energy= -186.54751 (Hartree) Temperature= 739.865 (Given Temp.= 847.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.42523 -0.10065 -0.22248 -0.02804 0.04628 0.00387 -350.67120 -1191.75497 -1392.63250 0.01044 0.00000 0.00000 0.00000 - C 1.71491 -0.01091 -0.35730 0.00863 -0.03172 0.01443 -609.02858 -141.77797 -299.03085 -0.01205 0.00000 0.00000 0.00000 - C -0.39689 1.16666 -0.22261 -0.02100 -0.00187 -0.00977 -73.39124 1137.03746 -162.06345 -0.00534 0.00000 0.00000 0.00000 - C 1.01459 1.19189 -0.28681 0.00288 0.02470 -0.00734 -606.34515 -1611.54385 -189.54741 0.00979 0.00000 0.00000 0.00000 - C 1.12523 0.04690 10.19500 -0.01329 0.00402 -0.00400 717.39578 -276.78083 1600.85225 0.01633 0.00000 0.00000 0.00000 - C 3.94299 0.13400 10.21922 0.04540 -0.05748 0.00621 795.43456 918.33290 -845.44813 0.02098 0.00000 0.00000 0.00000 - C 1.80220 1.25055 10.24999 0.03527 0.06016 0.00665 130.34127 -616.26263 413.91017 -0.00298 0.00000 0.00000 0.00000 - C 3.26733 1.31507 10.31580 -0.04948 0.01816 -0.01333 341.68245 -708.53927 -995.62735 0.00417 0.00000 0.00000 0.00000 - C 7.37590 2.38433 -0.24831 0.01953 0.00592 -0.00392 150.88491 -441.30039 204.45683 -0.01916 0.00000 0.00000 0.00000 - C 1.72226 2.46249 -0.30446 -0.01263 -0.04092 0.00447 535.42906 4.56843 -176.01605 -0.00427 0.00000 0.00000 0.00000 - C -0.40954 3.64908 -0.38259 -0.01882 -0.05298 0.02091 -503.95516 -63.79459 850.38789 0.01519 0.00000 0.00000 0.00000 - C 0.97802 3.65759 -0.37047 0.04402 0.01686 -0.00218 -32.52203 -401.46598 254.93015 0.00328 0.00000 0.00000 0.00000 - C 1.13427 2.53736 10.23961 -0.01708 -0.02347 -0.00824 210.39095 214.81080 -27.55376 -0.01775 0.00000 0.00000 0.00000 - C 3.96122 2.53763 10.30913 0.03876 0.01325 -0.00705 652.86578 182.81906 309.68522 -0.01462 0.00000 0.00000 0.00000 - C 1.86332 3.76599 10.17221 0.00188 -0.02033 0.01885 -190.91437 -101.72556 -326.93706 -0.00555 0.00000 0.00000 0.00000 - C 3.31098 3.79292 10.26495 -0.05062 -0.01180 -0.00904 -1189.91300 192.66108 255.99458 -0.00456 0.00000 0.00000 0.00000 - C 3.15940 -0.05945 -0.22899 -0.04324 -0.03773 -0.00408 -710.70998 337.73219 945.52591 0.00846 0.00000 0.00000 0.00000 - C 5.99320 -0.11131 -0.07747 -0.00864 -0.00023 -0.01562 597.26887 894.21409 402.77349 -0.01628 0.00000 0.00000 0.00000 - C 3.84599 1.10785 -0.16516 0.01712 0.06103 0.00556 736.72904 -1291.41086 209.19525 -0.00051 0.00000 0.00000 0.00000 - C 5.27957 1.12263 -0.10972 -0.00910 -0.01037 0.00029 -948.57416 1941.78006 531.81858 0.00223 0.00000 0.00000 0.00000 - C 5.36947 0.05533 10.17241 -0.00579 -0.00675 0.01096 -267.14429 -264.40473 484.20339 -0.00780 0.00000 0.00000 0.00000 - C -0.30479 0.08181 10.17051 0.01014 0.00254 0.00606 1352.05020 163.75752 -789.38338 -0.00420 0.00000 0.00000 0.00000 - C 6.04287 1.26939 10.19884 0.06100 0.00124 0.00457 213.09491 -296.08983 987.34117 0.02372 0.00000 0.00000 0.00000 - C 7.48798 1.30537 10.23770 0.00060 -0.01101 -0.01248 -209.24698 878.00368 -18.40228 -0.01333 0.00000 0.00000 0.00000 - C 3.12896 2.39229 -0.18404 -0.00009 -0.02087 -0.01029 -943.75306 26.91973 -912.36701 -0.00745 0.00000 0.00000 0.00000 - C 5.95547 2.35563 -0.17521 0.01110 0.00825 0.00778 -400.26233 -227.08265 797.12166 0.00772 0.00000 0.00000 0.00000 - C 3.82570 3.59384 -0.16274 0.01377 0.02022 0.00102 114.70722 481.08012 96.14420 0.01010 0.00000 0.00000 0.00000 - C 5.23540 3.57934 -0.10718 0.02448 0.01348 -0.00510 -1115.76757 284.10987 -1980.65068 -0.00216 0.00000 0.00000 0.00000 - C 5.43549 2.49995 10.24723 -0.06429 0.02806 0.00388 735.64374 -626.57724 -1062.59321 0.00324 0.00000 0.00000 0.00000 - C -0.33377 2.53426 10.21391 0.04363 0.00069 0.00162 432.71721 843.30859 1362.46026 -0.00147 0.00000 0.00000 0.00000 - C 6.11265 3.74247 10.22472 -0.00837 0.01192 -0.00995 -199.80445 -7.21329 425.61097 -0.01480 0.00000 0.00000 0.00000 - C 7.53440 3.77802 10.17430 -0.02771 -0.00913 0.00509 635.36759 -233.41095 -954.15883 0.01863 0.00000 0.00000 0.00000 -32 -time= 253.000 (fs) Energy= -186.54419 (Hartree) Temperature= 664.041 (Given Temp.= 846.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.42075 -0.11016 -0.23562 -0.02717 0.06356 0.00909 -448.21607 -951.08124 -1314.26309 0.01130 0.00000 0.00000 0.00000 - C 1.70944 -0.01354 -0.35957 0.01079 -0.03591 0.01566 -546.73728 -263.61974 -227.23524 -0.00897 0.00000 0.00000 0.00000 - C -0.39844 1.17744 -0.22455 -0.02084 -0.02184 -0.01059 -154.96773 1078.27769 -194.20910 -0.00535 0.00000 0.00000 0.00000 - C 1.00892 1.17750 -0.28891 0.00552 0.04223 -0.00706 -567.38395 -1439.16526 -210.65064 0.00937 0.00000 0.00000 0.00000 - C 1.13155 0.04442 10.21013 -0.01649 0.00652 -0.00864 631.37300 -248.09148 1512.63502 0.02082 0.00000 0.00000 0.00000 - C 3.95242 0.14044 10.21140 0.03088 -0.07105 0.00812 943.08097 644.65564 -782.23706 0.02314 0.00000 0.00000 0.00000 - C 1.80487 1.24709 10.25421 0.03609 0.06370 0.00594 266.99676 -345.38242 422.15337 -0.00569 0.00000 0.00000 0.00000 - C 3.26859 1.30904 10.30576 -0.04546 0.03146 -0.01027 126.32241 -603.26602 -1004.63979 0.00640 0.00000 0.00000 0.00000 - C 7.37813 2.38036 -0.24652 0.01125 0.01198 -0.00223 223.02040 -397.51854 179.42522 -0.01857 0.00000 0.00000 0.00000 - C 1.72686 2.46088 -0.30596 -0.02376 -0.04593 0.00397 460.29525 -161.02411 -149.99219 -0.00333 0.00000 0.00000 0.00000 - C -0.41511 3.64633 -0.37362 -0.00840 -0.05746 0.01676 -557.33825 -275.04404 896.60944 0.01621 0.00000 0.00000 0.00000 - C 0.97949 3.65444 -0.36812 0.03760 0.01535 -0.00244 146.85110 -315.26052 234.66484 -0.00009 0.00000 0.00000 0.00000 - C 1.13559 2.53847 10.23901 -0.01541 -0.02740 -0.00623 131.91065 110.26623 -59.58426 -0.01965 0.00000 0.00000 0.00000 - C 3.96902 2.53991 10.31180 0.02684 0.01059 -0.00989 780.12826 228.12350 267.27181 -0.01867 0.00000 0.00000 0.00000 - C 1.86157 3.76419 10.16984 0.00307 -0.02086 0.02067 -174.72844 -179.31282 -236.01340 -0.00100 0.00000 0.00000 0.00000 - C 3.29757 3.79428 10.26703 -0.02999 -0.01133 -0.01051 -1340.91665 136.29250 207.95202 -0.00919 0.00000 0.00000 0.00000 - C 3.15087 -0.05775 -0.22012 -0.03539 -0.04070 -0.00595 -853.45710 170.02447 886.49191 0.00732 0.00000 0.00000 0.00000 - C 5.99855 -0.10278 -0.07425 -0.02120 -0.00388 -0.01952 535.45808 852.98892 321.53324 -0.02184 0.00000 0.00000 0.00000 - C 3.85372 1.09799 -0.16293 -0.00047 0.07429 0.00433 772.74596 -986.61645 222.25989 0.00035 0.00000 0.00000 0.00000 - C 5.27014 1.14075 -0.10463 0.00426 -0.03202 0.00117 -942.64269 1812.40623 509.08655 0.00735 0.00000 0.00000 0.00000 - C 5.36668 0.05253 10.17748 0.00312 -0.00443 0.00979 -278.52692 -279.81157 506.72574 -0.00595 0.00000 0.00000 0.00000 - C -0.29147 0.08347 10.16321 -0.00350 0.00406 0.00903 1332.13797 166.64533 -729.33729 -0.00769 0.00000 0.00000 0.00000 - C 6.04737 1.26661 10.20845 0.05860 0.00031 0.00097 450.04603 -277.76154 961.35910 0.02401 0.00000 0.00000 0.00000 - C 7.48601 1.31330 10.23702 0.01124 -0.01912 -0.01043 -197.38901 793.93625 -68.00504 -0.01645 0.00000 0.00000 0.00000 - C 3.11994 2.39170 -0.19317 0.01673 -0.02018 -0.00674 -901.62600 -58.65746 -912.85783 -0.00930 0.00000 0.00000 0.00000 - C 5.95209 2.35380 -0.16728 0.01220 0.02111 0.00345 -337.39328 -183.51629 792.67583 0.00700 0.00000 0.00000 0.00000 - C 3.82735 3.59925 -0.16178 -0.00055 0.01249 -0.00164 165.19240 541.12311 95.96984 0.01081 0.00000 0.00000 0.00000 - C 5.22574 3.58260 -0.12630 0.03947 0.01694 0.00171 -966.58857 325.77503 -1912.06533 -0.00225 0.00000 0.00000 0.00000 - C 5.43992 2.49510 10.23724 -0.06636 0.03399 0.00831 442.69078 -484.98562 -999.02985 0.00623 0.00000 0.00000 0.00000 - C -0.32788 2.54235 10.22698 0.03952 -0.00774 -0.00274 589.55866 808.12503 1307.67151 0.00302 0.00000 0.00000 0.00000 - C 6.11040 3.74288 10.22838 -0.00194 0.00880 -0.01287 -224.64997 41.28508 366.24129 -0.01716 0.00000 0.00000 0.00000 - C 7.53935 3.77542 10.16539 -0.03019 0.00260 0.00855 494.75321 -259.80988 -890.60651 0.01781 0.00000 0.00000 0.00000 -32 -time= 254.000 (fs) Energy= -186.53911 (Hartree) Temperature= 579.586 (Given Temp.= 845.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.41536 -0.11669 -0.24783 -0.02459 0.07407 0.01331 -538.72156 -652.78792 -1220.55560 0.01118 0.00000 0.00000 0.00000 - C 1.70465 -0.01752 -0.36111 0.01210 -0.03764 0.01656 -479.40677 -397.48892 -154.03192 -0.00542 0.00000 0.00000 0.00000 - C -0.40076 1.18688 -0.22683 -0.01864 -0.03928 -0.01139 -232.56142 943.20666 -228.60627 -0.00469 0.00000 0.00000 0.00000 - C 1.00372 1.16544 -0.29121 0.00694 0.05531 -0.00667 -520.48683 -1206.02624 -230.05154 0.00829 0.00000 0.00000 0.00000 - C 1.13692 0.04231 10.22425 -0.01755 0.00949 -0.01255 537.32125 -210.99889 1412.19871 0.02342 0.00000 0.00000 0.00000 - C 3.96269 0.14373 10.20424 0.01323 -0.07805 0.01007 1027.12190 329.30509 -715.45986 0.02412 0.00000 0.00000 0.00000 - C 1.80889 1.24636 10.25849 0.03444 0.06321 0.00493 401.42478 -72.77111 427.92684 -0.00744 0.00000 0.00000 0.00000 - C 3.26796 1.30454 10.29573 -0.03739 0.04037 -0.00732 -63.05828 -449.87738 -1002.64274 0.00743 0.00000 0.00000 0.00000 - C 7.38072 2.37704 -0.24489 0.00253 0.01745 -0.00046 258.87474 -331.85003 162.67082 -0.01664 0.00000 0.00000 0.00000 - C 1.73031 2.45748 -0.30723 -0.03310 -0.04821 0.00339 344.24997 -339.84352 -127.39414 -0.00200 0.00000 0.00000 0.00000 - C -0.42078 3.64137 -0.36437 0.00148 -0.05653 0.01301 -567.20149 -495.57784 925.60096 0.01565 0.00000 0.00000 0.00000 - C 0.98242 3.65204 -0.36597 0.02907 0.01186 -0.00244 292.57612 -239.54072 214.65194 -0.00317 0.00000 0.00000 0.00000 - C 1.13623 2.53841 10.23819 -0.01282 -0.02931 -0.00416 63.86281 -5.34383 -82.17125 -0.02031 0.00000 0.00000 0.00000 - C 3.97757 2.54252 10.31396 0.01321 0.00744 -0.01251 854.91369 261.04692 215.71396 -0.02130 0.00000 0.00000 0.00000 - C 1.86002 3.76163 10.16842 0.00225 -0.02001 0.02195 -154.76618 -255.95094 -142.13743 0.00319 0.00000 0.00000 0.00000 - C 3.28353 3.79513 10.26859 -0.00847 -0.01144 -0.01168 -1404.15412 84.55047 156.45021 -0.01258 0.00000 0.00000 0.00000 - C 3.14127 -0.05777 -0.21188 -0.02492 -0.03932 -0.00736 -959.63410 -1.98022 824.07135 0.00556 0.00000 0.00000 0.00000 - C 6.00282 -0.09478 -0.07196 -0.03175 -0.00693 -0.02293 426.50731 800.33835 228.66033 -0.02578 0.00000 0.00000 0.00000 - C 3.86109 1.09155 -0.16063 -0.01923 0.08070 0.00280 737.35133 -643.40869 230.18934 0.00071 0.00000 0.00000 0.00000 - C 5.26129 1.15680 -0.09971 0.01664 -0.04947 0.00191 -884.56884 1604.38665 491.80780 0.01243 0.00000 0.00000 0.00000 - C 5.36414 0.04968 10.18272 0.01323 -0.00165 0.00864 -253.85917 -285.63678 524.42207 -0.00340 0.00000 0.00000 0.00000 - C -0.27887 0.08523 10.15660 -0.01620 0.00444 0.01160 1260.25412 175.82739 -661.20404 -0.01027 0.00000 0.00000 0.00000 - C 6.05405 1.26397 10.21769 0.05233 0.00100 -0.00228 667.57620 -264.49105 923.65403 0.02287 0.00000 0.00000 0.00000 - C 7.48458 1.32013 10.23594 0.02177 -0.02499 -0.00829 -143.39864 682.18574 -107.23561 -0.01833 0.00000 0.00000 0.00000 - C 3.11199 2.39032 -0.20218 0.03221 -0.01826 -0.00325 -794.89058 -137.77487 -900.56688 -0.01039 0.00000 0.00000 0.00000 - C 5.94936 2.35290 -0.15956 0.01325 0.03243 -0.00077 -273.44246 -90.18369 772.32770 0.00562 0.00000 0.00000 0.00000 - C 3.82891 3.60493 -0.16093 -0.01371 0.00468 -0.00409 155.81407 568.17734 85.20996 0.01130 0.00000 0.00000 0.00000 - C 5.21809 3.58640 -0.14452 0.05171 0.01907 0.00821 -765.08774 380.18268 -1822.30021 -0.00265 0.00000 0.00000 0.00000 - C 5.44147 2.49184 10.22802 -0.06408 0.03691 0.01223 155.09972 -326.48349 -922.12490 0.00841 0.00000 0.00000 0.00000 - C -0.32064 2.54976 10.23938 0.03325 -0.01534 -0.00684 723.88047 741.78397 1239.99676 0.00648 0.00000 0.00000 0.00000 - C 6.10817 3.74363 10.23136 0.00327 0.00525 -0.01540 -222.77613 75.08973 298.34454 -0.01857 0.00000 0.00000 0.00000 - C 7.54286 3.77304 10.15721 -0.03056 0.01271 0.01168 351.18581 -238.06486 -817.41494 0.01628 0.00000 0.00000 0.00000 -32 -time= 255.000 (fs) Energy= -186.53417 (Hartree) Temperature= 500.222 (Given Temp.= 844.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.40920 -0.11995 -0.25900 -0.01988 0.07752 0.01664 -616.28513 -326.10526 -1116.76645 0.01001 0.00000 0.00000 0.00000 - C 1.70054 -0.02286 -0.36192 0.01240 -0.03641 0.01722 -410.81675 -533.69020 -80.64733 -0.00169 0.00000 0.00000 0.00000 - C -0.40375 1.19433 -0.22949 -0.01511 -0.05351 -0.01209 -298.52537 745.58771 -265.37729 -0.00354 0.00000 0.00000 0.00000 - C 0.99900 1.15611 -0.29369 0.00762 0.06342 -0.00626 -471.10120 -932.72787 -247.63847 0.00658 0.00000 0.00000 0.00000 - C 1.14136 0.04067 10.23729 -0.01667 0.01266 -0.01595 444.30967 -163.92466 1303.67308 0.02411 0.00000 0.00000 0.00000 - C 3.97308 0.14373 10.19779 -0.00636 -0.07847 0.01188 1038.74969 -0.24076 -645.44493 0.02376 0.00000 0.00000 0.00000 - C 1.81413 1.24823 10.26280 0.03044 0.05898 0.00373 524.52168 186.22681 430.43132 -0.00827 0.00000 0.00000 0.00000 - C 3.26584 1.30186 10.28582 -0.02581 0.04438 -0.00461 -211.91320 -268.00260 -991.30551 0.00736 0.00000 0.00000 0.00000 - C 7.38330 2.37456 -0.24335 -0.00597 0.02179 0.00130 258.56765 -247.60196 154.15135 -0.01349 0.00000 0.00000 0.00000 - C 1.73227 2.45227 -0.30831 -0.03993 -0.04802 0.00281 196.14907 -521.21063 -108.45035 -0.00059 0.00000 0.00000 0.00000 - C -0.42616 3.63433 -0.35496 0.00971 -0.04971 0.00962 -538.02244 -704.26843 940.47468 0.01371 0.00000 0.00000 0.00000 - C 0.98640 3.65023 -0.36401 0.01928 0.00657 -0.00219 398.38765 -181.70121 196.01202 -0.00553 0.00000 0.00000 0.00000 - C 1.13632 2.53718 10.23723 -0.00943 -0.02921 -0.00209 9.33691 -123.83136 -95.64097 -0.01972 0.00000 0.00000 0.00000 - C 3.98630 2.54533 10.31552 -0.00113 0.00406 -0.01488 873.50480 280.50784 156.23157 -0.02238 0.00000 0.00000 0.00000 - C 1.85863 3.75837 10.16795 -0.00029 -0.01776 0.02271 -139.33793 -326.53648 -47.43930 0.00680 0.00000 0.00000 0.00000 - C 3.26972 3.79548 10.26962 0.01276 -0.01195 -0.01244 -1381.08840 34.76534 102.76101 -0.01459 0.00000 0.00000 0.00000 - C 3.13106 -0.05938 -0.20428 -0.01281 -0.03438 -0.00845 -1021.35023 -161.16099 760.61664 0.00361 0.00000 0.00000 0.00000 - C 6.00562 -0.08738 -0.07070 -0.03991 -0.00928 -0.02578 280.51936 739.57911 126.47046 -0.02779 0.00000 0.00000 0.00000 - C 3.86738 1.08865 -0.15831 -0.03757 0.08121 0.00119 629.36628 -290.27257 232.12729 0.00046 0.00000 0.00000 0.00000 - C 5.25348 1.17018 -0.09492 0.02740 -0.06193 0.00242 -781.00502 1338.48448 479.43964 0.01698 0.00000 0.00000 0.00000 - C 5.36224 0.04687 10.18810 0.02366 0.00129 0.00755 -189.89904 -280.65874 538.01033 -0.00028 0.00000 0.00000 0.00000 - C -0.26744 0.08710 10.15073 -0.02732 0.00404 0.01377 1143.15692 186.62907 -587.20929 -0.01186 0.00000 0.00000 0.00000 - C 6.06257 1.26147 10.22646 0.04275 0.00335 -0.00529 852.26293 -249.62069 876.70792 0.02051 0.00000 0.00000 0.00000 - C 7.48408 1.32566 10.23458 0.03155 -0.02875 -0.00610 -49.37798 553.09502 -136.41278 -0.01897 0.00000 0.00000 0.00000 - C 3.10567 2.38826 -0.21095 0.04490 -0.01572 0.00004 -631.92965 -206.09055 -876.91137 -0.01071 0.00000 0.00000 0.00000 - C 5.94727 2.35334 -0.15218 0.01398 0.04114 -0.00468 -208.60802 44.85389 737.67492 0.00377 0.00000 0.00000 0.00000 - C 3.82985 3.61057 -0.16027 -0.02416 -0.00272 -0.00629 93.93401 563.92053 65.18242 0.01161 0.00000 0.00000 0.00000 - C 5.21284 3.59082 -0.16167 0.06011 0.02001 0.01432 -524.40032 441.87828 -1714.58347 -0.00338 0.00000 0.00000 0.00000 - C 5.44036 2.49020 10.21967 -0.05772 0.03685 0.01566 -110.73886 -163.64173 -834.89174 0.00967 0.00000 0.00000 0.00000 - C -0.31235 2.55626 10.25100 0.02508 -0.02147 -0.01073 828.97222 649.33438 1161.64692 0.00880 0.00000 0.00000 0.00000 - C 6.10617 3.74456 10.23360 0.00732 0.00162 -0.01749 -200.40662 93.30020 223.79686 -0.01901 0.00000 0.00000 0.00000 - C 7.54499 3.77127 10.14985 -0.02896 0.02033 0.01446 213.06732 -176.87595 -736.68921 0.01407 0.00000 0.00000 0.00000 -32 -time= 256.000 (fs) Energy= -186.53079 (Hartree) Temperature= 436.032 (Given Temp.= 843.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.40246 -0.11994 -0.26907 -0.01325 0.07445 0.01927 -673.68927 0.65332 -1007.16139 0.00785 0.00000 0.00000 0.00000 - C 1.69709 -0.02947 -0.36200 0.01169 -0.03213 0.01764 -345.00966 -661.24928 -7.76512 0.00185 0.00000 0.00000 0.00000 - C -0.40724 1.19934 -0.23253 -0.01123 -0.06393 -0.01262 -348.55442 500.40574 -304.42864 -0.00219 0.00000 0.00000 0.00000 - C 0.99478 1.14971 -0.29633 0.00800 0.06650 -0.00582 -422.43069 -640.27327 -263.69713 0.00443 0.00000 0.00000 0.00000 - C 1.14496 0.03960 10.24919 -0.01436 0.01567 -0.01881 359.94631 -106.37715 1189.83368 0.02303 0.00000 0.00000 0.00000 - C 3.98281 0.14055 10.19206 -0.02601 -0.07325 0.01356 973.78756 -318.54631 -572.89892 0.02203 0.00000 0.00000 0.00000 - C 1.82041 1.25241 10.26709 0.02451 0.05162 0.00242 628.24838 418.48036 429.32651 -0.00827 0.00000 0.00000 0.00000 - C 3.26275 1.30108 10.27609 -0.01186 0.04395 -0.00211 -308.61639 -77.85195 -972.63266 0.00645 0.00000 0.00000 0.00000 - C 7.38555 2.37306 -0.24182 -0.01355 0.02424 0.00302 224.60045 -149.87559 153.59552 -0.00936 0.00000 0.00000 0.00000 - C 1.73254 2.44530 -0.30924 -0.04346 -0.04567 0.00228 26.79671 -696.34379 -92.97915 0.00068 0.00000 0.00000 0.00000 - C -0.43094 3.62554 -0.34552 0.01570 -0.03758 0.00642 -478.35773 -879.36163 944.03079 0.01074 0.00000 0.00000 0.00000 - C 0.99102 3.64874 -0.36222 0.00895 -0.00023 -0.00171 461.58597 -148.17374 179.73492 -0.00691 0.00000 0.00000 0.00000 - C 1.13603 2.53480 10.23623 -0.00543 -0.02718 -0.00009 -29.24912 -237.65807 -100.50751 -0.01789 0.00000 0.00000 0.00000 - C 3.99466 2.54819 10.31642 -0.01543 0.00072 -0.01690 835.97449 286.41716 89.99614 -0.02194 0.00000 0.00000 0.00000 - C 1.85728 3.75451 10.16841 -0.00393 -0.01433 0.02309 -135.26276 -386.26713 46.46407 0.00966 0.00000 0.00000 0.00000 - C 3.25694 3.79533 10.27011 0.03242 -0.01263 -0.01289 -1277.24331 -15.02145 48.44164 -0.01526 0.00000 0.00000 0.00000 - C 3.12071 -0.06232 -0.19730 -0.00029 -0.02702 -0.00929 -1034.80073 -294.53441 697.66763 0.00185 0.00000 0.00000 0.00000 - C 6.00670 -0.08064 -0.07053 -0.04548 -0.01088 -0.02801 108.06844 674.07242 17.14358 -0.02771 0.00000 0.00000 0.00000 - C 3.87192 1.08915 -0.15603 -0.05353 0.07714 -0.00035 453.25551 50.10080 228.19811 -0.00035 0.00000 0.00000 0.00000 - C 5.24708 1.18055 -0.09020 0.03586 -0.06906 0.00264 -640.40168 1036.81245 471.18476 0.02049 0.00000 0.00000 0.00000 - C 5.36138 0.04422 10.19358 0.03330 0.00422 0.00649 -86.76554 -264.83745 548.33717 0.00312 0.00000 0.00000 0.00000 - C -0.25755 0.08906 10.14564 -0.03635 0.00308 0.01553 989.25266 195.98055 -509.22951 -0.01242 0.00000 0.00000 0.00000 - C 6.07250 1.25921 10.23468 0.03080 0.00694 -0.00804 993.56546 -226.61571 822.19974 0.01722 0.00000 0.00000 0.00000 - C 7.48489 1.32981 10.23302 0.03999 -0.03055 -0.00395 80.46403 415.60537 -156.00781 -0.01845 0.00000 0.00000 0.00000 - C 3.10141 2.38564 -0.21938 0.05359 -0.01290 0.00304 -425.95752 -262.09279 -843.67490 -0.01037 0.00000 0.00000 0.00000 - C 5.94583 2.35544 -0.14527 0.01411 0.04646 -0.00822 -144.01821 210.05530 690.88643 0.00172 0.00000 0.00000 0.00000 - C 3.82977 3.61589 -0.15990 -0.03071 -0.00936 -0.00820 -7.59210 531.65026 37.21089 0.01169 0.00000 0.00000 0.00000 - C 5.21023 3.59588 -0.17759 0.06384 0.01995 0.01995 -260.77977 506.41994 -1591.87056 -0.00443 0.00000 0.00000 0.00000 - C 5.43695 2.49012 10.21227 -0.04794 0.03421 0.01862 -340.69370 -7.96835 -739.89710 0.01005 0.00000 0.00000 0.00000 - C -0.30336 2.56163 10.26174 0.01543 -0.02568 -0.01440 899.44954 537.76975 1074.34350 0.00992 0.00000 0.00000 0.00000 - C 6.10454 3.74553 10.23505 0.01028 -0.00182 -0.01909 -163.13413 96.34832 144.42487 -0.01849 0.00000 0.00000 0.00000 - C 7.54586 3.77040 10.14335 -0.02557 0.02498 0.01696 87.56121 -87.72366 -650.26954 0.01125 0.00000 0.00000 0.00000 -32 -time= 257.000 (fs) Energy= -186.52975 (Hartree) Temperature= 392.546 (Given Temp.= 842.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.39542 -0.11691 -0.27801 -0.00539 0.06619 0.02141 -704.68965 303.22317 -894.67286 0.00492 0.00000 0.00000 0.00000 - C 1.69423 -0.03716 -0.36136 0.01012 -0.02509 0.01782 -285.78746 -769.38838 64.12708 0.00493 0.00000 0.00000 0.00000 - C -0.41106 1.20157 -0.23599 -0.00777 -0.06994 -0.01290 -382.36481 223.60655 -345.43129 -0.00088 0.00000 0.00000 0.00000 - C 0.99102 1.14622 -0.29911 0.00829 0.06457 -0.00538 -375.59032 -348.25628 -278.44328 0.00216 0.00000 0.00000 0.00000 - C 1.14786 0.03921 10.25992 -0.01111 0.01817 -0.02127 289.34793 -39.04935 1072.91309 0.02043 0.00000 0.00000 0.00000 - C 3.99116 0.13449 10.18707 -0.04359 -0.06381 0.01496 834.98113 -605.42142 -498.37891 0.01901 0.00000 0.00000 0.00000 - C 1.82748 1.25855 10.27133 0.01714 0.04180 0.00108 706.51113 614.07101 424.53613 -0.00756 0.00000 0.00000 0.00000 - C 3.25929 1.30211 10.26661 0.00311 0.03990 0.00018 -346.33790 103.42770 -948.21199 0.00502 0.00000 0.00000 0.00000 - C 7.38717 2.37260 -0.24021 -0.01965 0.02432 0.00461 161.89070 -46.24682 160.60401 -0.00464 0.00000 0.00000 0.00000 - C 1.73103 2.43672 -0.31005 -0.04338 -0.04133 0.00182 -150.77317 -858.29529 -80.60320 0.00168 0.00000 0.00000 0.00000 - C -0.43493 3.61552 -0.33614 0.01953 -0.02137 0.00327 -398.29359 -1002.20351 937.98588 0.00721 0.00000 0.00000 0.00000 - C 0.99584 3.64730 -0.36055 -0.00121 -0.00810 -0.00105 482.28146 -144.08504 166.61264 -0.00729 0.00000 0.00000 0.00000 - C 1.13553 2.53140 10.23525 -0.00110 -0.02334 0.00176 -50.33270 -340.06552 -97.50704 -0.01492 0.00000 0.00000 0.00000 - C 4.00211 2.55099 10.31661 -0.02881 -0.00249 -0.01856 744.86348 279.61631 18.20272 -0.02015 0.00000 0.00000 0.00000 - C 1.85581 3.75019 10.16980 -0.00786 -0.00986 0.02309 -146.65370 -431.38678 138.68221 0.01165 0.00000 0.00000 0.00000 - C 3.24592 3.79467 10.27005 0.04920 -0.01328 -0.01305 -1102.11432 -65.81481 -5.63690 -0.01475 0.00000 0.00000 0.00000 - C 3.11070 -0.06627 -0.19094 0.01135 -0.01844 -0.01000 -1000.86265 -394.34607 636.17551 0.00058 0.00000 0.00000 0.00000 - C 6.00590 -0.07457 -0.07150 -0.04832 -0.01172 -0.02963 -80.46466 606.95982 -97.33671 -0.02559 0.00000 0.00000 0.00000 - C 3.87412 1.09277 -0.15384 -0.06525 0.06982 -0.00167 220.29495 361.91771 218.98011 -0.00152 0.00000 0.00000 0.00000 - C 5.24235 1.18776 -0.08555 0.04128 -0.07094 0.00243 -472.93008 720.90542 465.86192 0.02251 0.00000 0.00000 0.00000 - C 5.36189 0.04183 10.19914 0.04086 0.00703 0.00545 51.51384 -238.68520 556.01504 0.00648 0.00000 0.00000 0.00000 - C -0.24947 0.09108 10.14135 -0.04292 0.00183 0.01698 807.89697 201.86688 -428.85970 -0.01203 0.00000 0.00000 0.00000 - C 6.08335 1.25730 10.24230 0.01757 0.01123 -0.01058 1085.00262 -190.72035 761.53862 0.01329 0.00000 0.00000 0.00000 - C 7.48729 1.33259 10.23135 0.04647 -0.03063 -0.00189 240.27372 277.33199 -166.82274 -0.01693 0.00000 0.00000 0.00000 - C 3.09948 2.38259 -0.22741 0.05737 -0.00991 0.00566 -193.69151 -305.61896 -802.71924 -0.00951 0.00000 0.00000 0.00000 - C 5.94502 2.35936 -0.13894 0.01347 0.04800 -0.01133 -81.79982 391.76635 633.95180 -0.00029 0.00000 0.00000 0.00000 - C 3.82845 3.62064 -0.15988 -0.03276 -0.01508 -0.00987 -132.17114 475.55770 2.56041 0.01142 0.00000 0.00000 0.00000 - C 5.21031 3.60159 -0.19215 0.06253 0.01902 0.02499 7.52777 570.32843 -1456.79408 -0.00568 0.00000 0.00000 0.00000 - C 5.43171 2.49144 10.20588 -0.03549 0.02959 0.02112 -523.96616 131.36590 -639.13772 0.00963 0.00000 0.00000 0.00000 - C -0.29404 2.56579 10.27154 0.00484 -0.02788 -0.01790 931.62339 415.13996 979.26355 0.00992 0.00000 0.00000 0.00000 - C 6.10338 3.74639 10.23567 0.01225 -0.00476 -0.02016 -115.83661 85.69398 61.86616 -0.01704 0.00000 0.00000 0.00000 - C 7.54567 3.77057 10.13775 -0.02071 0.02651 0.01920 -19.34884 16.80489 -559.32119 0.00795 0.00000 0.00000 0.00000 -32 -time= 258.000 (fs) Energy= -186.53122 (Hartree) Temperature= 371.021 (Given Temp.= 841.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.38836 -0.11127 -0.28582 0.00279 0.05422 0.02323 -705.62730 563.74589 -780.85479 0.00152 0.00000 0.00000 0.00000 - C 1.69187 -0.04565 -0.36001 0.00793 -0.01596 0.01780 -236.07066 -848.62274 134.73358 0.00732 0.00000 0.00000 0.00000 - C -0.41508 1.20089 -0.23986 -0.00531 -0.07113 -0.01294 -402.62321 -67.93105 -387.74346 0.00019 0.00000 0.00000 0.00000 - C 0.98772 1.14548 -0.30203 0.00850 0.05807 -0.00491 -330.64968 -74.89874 -292.12296 0.00006 0.00000 0.00000 0.00000 - C 1.15021 0.03957 10.26946 -0.00758 0.01983 -0.02334 235.44803 36.12927 954.19809 0.01664 0.00000 0.00000 0.00000 - C 3.99749 0.12602 10.18285 -0.05692 -0.05166 0.01601 632.55164 -847.27291 -422.67682 0.01492 0.00000 0.00000 0.00000 - C 1.83503 1.26621 10.27550 0.00907 0.03030 -0.00023 755.23450 766.00143 416.18927 -0.00630 0.00000 0.00000 0.00000 - C 3.25606 1.30474 10.25742 0.01757 0.03336 0.00231 -323.33624 262.84393 -919.25962 0.00339 0.00000 0.00000 0.00000 - C 7.38794 2.37314 -0.23846 -0.02383 0.02175 0.00596 77.01805 54.18989 174.52639 0.00025 0.00000 0.00000 0.00000 - C 1.72780 2.42671 -0.31076 -0.03956 -0.03514 0.00138 -322.96248 -1001.01251 -70.86909 0.00234 0.00000 0.00000 0.00000 - C -0.43800 3.60492 -0.32691 0.02159 -0.00293 0.00012 -306.89835 -1059.33905 923.25353 0.00357 0.00000 0.00000 0.00000 - C 1.00047 3.64558 -0.35898 -0.01071 -0.01639 -0.00028 462.95328 -172.76603 157.26987 -0.00681 0.00000 0.00000 0.00000 - C 1.13500 2.52715 10.23438 0.00317 -0.01791 0.00349 -53.30598 -424.97486 -87.49629 -0.01093 0.00000 0.00000 0.00000 - C 4.00817 2.55360 10.31603 -0.04038 -0.00545 -0.01985 605.29813 261.12823 -58.02284 -0.01727 0.00000 0.00000 0.00000 - C 1.85407 3.74561 10.17209 -0.01116 -0.00463 0.02282 -174.29506 -458.67616 228.51457 0.01265 0.00000 0.00000 0.00000 - C 3.23723 3.79349 10.26946 0.06191 -0.01383 -0.01296 -868.88315 -117.95797 -58.68488 -0.01325 0.00000 0.00000 0.00000 - C 3.10146 -0.07084 -0.18517 0.02114 -0.00950 -0.01065 -924.77767 -457.70219 576.40212 -0.00008 0.00000 0.00000 0.00000 - C 6.00315 -0.06916 -0.07365 -0.04831 -0.01179 -0.03065 -274.85563 541.11379 -215.19857 -0.02172 0.00000 0.00000 0.00000 - C 3.87360 1.09913 -0.15178 -0.07120 0.06011 -0.00264 -52.02518 635.49757 205.58268 -0.00279 0.00000 0.00000 0.00000 - C 5.23944 1.19186 -0.08093 0.04306 -0.06794 0.00180 -290.70752 410.49480 461.78900 0.02273 0.00000 0.00000 0.00000 - C 5.36405 0.03981 10.20476 0.04518 0.00962 0.00438 216.40101 -202.92383 561.56881 0.00941 0.00000 0.00000 0.00000 - C -0.24338 0.09311 10.13788 -0.04674 0.00034 0.01814 608.99469 203.30570 -346.97030 -0.01077 0.00000 0.00000 0.00000 - C 6.09460 1.25591 10.24925 0.00425 0.01563 -0.01282 1124.18471 -139.29857 695.65056 0.00902 0.00000 0.00000 0.00000 - C 7.49151 1.33403 10.22966 0.05035 -0.02925 0.00005 422.37626 144.29213 -169.63185 -0.01462 0.00000 0.00000 0.00000 - C 3.09993 2.37922 -0.23497 0.05594 -0.00669 0.00783 45.74660 -336.85886 -755.82041 -0.00824 0.00000 0.00000 0.00000 - C 5.94477 2.36512 -0.13325 0.01207 0.04573 -0.01389 -24.51131 575.56721 568.83534 -0.00203 0.00000 0.00000 0.00000 - C 3.82583 3.62464 -0.16025 -0.03032 -0.01973 -0.01135 -261.66355 399.95146 -37.79727 0.01064 0.00000 0.00000 0.00000 - C 5.21293 3.60790 -0.20527 0.05642 0.01729 0.02939 261.95765 630.80242 -1311.64561 -0.00697 0.00000 0.00000 0.00000 - C 5.42518 2.49392 10.20054 -0.02142 0.02368 0.02306 -652.87656 247.94434 -534.12647 0.00853 0.00000 0.00000 0.00000 - C -0.28480 2.56868 10.28031 -0.00597 -0.02821 -0.02116 923.54425 289.22068 877.08015 0.00896 0.00000 0.00000 0.00000 - C 6.10276 3.74702 10.23544 0.01341 -0.00703 -0.02068 -62.49135 63.73452 -22.15620 -0.01469 0.00000 0.00000 0.00000 - C 7.54464 3.77181 10.13311 -0.01484 0.02517 0.02117 -103.14792 124.27223 -464.51654 0.00431 0.00000 0.00000 0.00000 -32 -time= 259.000 (fs) Energy= -186.53482 (Hartree) Temperature= 369.182 (Given Temp.= 840.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.38160 -0.10357 -0.29248 0.01023 0.04003 0.02475 -676.28979 770.69373 -666.23351 -0.00201 0.00000 0.00000 0.00000 - C 1.68989 -0.05457 -0.35797 0.00557 -0.00573 0.01755 -197.69973 -892.15271 203.89425 0.00890 0.00000 0.00000 0.00000 - C -0.41923 1.19733 -0.24417 -0.00400 -0.06729 -0.01262 -414.04610 -356.52871 -430.75809 0.00098 0.00000 0.00000 0.00000 - C 0.98484 1.14712 -0.30508 0.00840 0.04748 -0.00440 -287.52932 164.04803 -304.80844 -0.00159 0.00000 0.00000 0.00000 - C 1.15220 0.04074 10.27780 -0.00421 0.02046 -0.02504 198.51309 116.17911 834.53773 0.01200 0.00000 0.00000 0.00000 - C 4.00133 0.11565 10.17938 -0.06439 -0.03799 0.01679 384.09416 -1036.54607 -346.62449 0.01002 0.00000 0.00000 0.00000 - C 1.84276 1.27491 10.27954 0.00106 0.01784 -0.00153 772.98703 870.16750 404.57760 -0.00465 0.00000 0.00000 0.00000 - C 3.25362 1.30866 10.24855 0.03014 0.02521 0.00431 -243.40933 392.33096 -886.50000 0.00176 0.00000 0.00000 0.00000 - C 7.38772 2.37456 -0.23652 -0.02586 0.01671 0.00700 -22.24329 141.57776 194.31799 0.00490 0.00000 0.00000 0.00000 - C 1.72304 2.41552 -0.31139 -0.03236 -0.02713 0.00100 -476.24131 -1118.94597 -63.50364 0.00267 0.00000 0.00000 0.00000 - C -0.44011 3.59448 -0.31791 0.02238 0.01579 -0.00301 -210.97370 -1044.29301 900.13851 0.00019 0.00000 0.00000 0.00000 - C 1.00454 3.64322 -0.35746 -0.01916 -0.02431 0.00057 407.44141 -235.24372 152.04488 -0.00571 0.00000 0.00000 0.00000 - C 1.13461 2.52228 10.23367 0.00700 -0.01111 0.00507 -39.01474 -487.24306 -71.09320 -0.00614 0.00000 0.00000 0.00000 - C 4.01242 2.55592 10.31465 -0.04933 -0.00810 -0.02075 425.02322 232.22482 -137.63987 -0.01361 0.00000 0.00000 0.00000 - C 1.85191 3.74095 10.17524 -0.01304 0.00113 0.02235 -215.42201 -465.87558 315.75957 0.01263 0.00000 0.00000 0.00000 - C 3.23129 3.79177 10.26836 0.06957 -0.01421 -0.01270 -594.03598 -171.40058 -110.15120 -0.01097 0.00000 0.00000 0.00000 - C 3.09331 -0.07569 -0.17999 0.02842 -0.00081 -0.01129 -814.93597 -484.79720 518.16361 -0.00016 0.00000 0.00000 0.00000 - C 5.99850 -0.06437 -0.07700 -0.04531 -0.01114 -0.03112 -465.06453 479.20735 -334.91764 -0.01646 0.00000 0.00000 0.00000 - C 3.87018 1.10777 -0.14989 -0.07058 0.04856 -0.00314 -341.33549 864.68222 189.50381 -0.00390 0.00000 0.00000 0.00000 - C 5.23837 1.19309 -0.07635 0.04088 -0.06059 0.00071 -107.53880 122.74245 457.31813 0.02106 0.00000 0.00000 0.00000 - C 5.36801 0.03822 10.21041 0.04551 0.01197 0.00320 395.30600 -158.47732 565.06738 0.01162 0.00000 0.00000 0.00000 - C -0.23935 0.09511 10.13524 -0.04774 -0.00124 0.01909 402.70024 199.52270 -264.16270 -0.00880 0.00000 0.00000 0.00000 - C 6.10572 1.25519 10.25551 -0.00803 0.01956 -0.01476 1112.89072 -71.92826 625.52874 0.00462 0.00000 0.00000 0.00000 - C 7.49769 1.33424 10.22800 0.05118 -0.02663 0.00182 617.13063 21.21427 -165.16604 -0.01171 0.00000 0.00000 0.00000 - C 3.10266 2.37566 -0.24201 0.04950 -0.00309 0.00961 272.89524 -355.58907 -704.67706 -0.00664 0.00000 0.00000 0.00000 - C 5.94502 2.37259 -0.12827 0.01007 0.03991 -0.01591 25.36887 747.57494 497.56210 -0.00337 0.00000 0.00000 0.00000 - C 3.82205 3.62773 -0.16109 -0.02403 -0.02319 -0.01260 -378.75310 309.23419 -83.24189 0.00927 0.00000 0.00000 0.00000 - C 5.21778 3.61475 -0.21685 0.04619 0.01473 0.03306 485.55611 685.31481 -1158.32338 -0.00813 0.00000 0.00000 0.00000 - C 5.41795 2.49730 10.19627 -0.00697 0.01717 0.02441 -723.70303 338.31001 -426.48265 0.00693 0.00000 0.00000 0.00000 - C -0.27605 2.57034 10.28799 -0.01627 -0.02701 -0.02414 875.63859 166.69614 768.28974 0.00725 0.00000 0.00000 0.00000 - C 6.10269 3.74736 10.23438 0.01387 -0.00848 -0.02065 -6.19331 33.43175 -106.07819 -0.01150 0.00000 0.00000 0.00000 - C 7.54303 3.77405 10.12944 -0.00840 0.02139 0.02287 -161.11580 223.86850 -366.34204 0.00054 0.00000 0.00000 0.00000 -32 -time= 260.000 (fs) Energy= -186.53962 (Hartree) Temperature= 381.731 (Given Temp.= 839.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.37539 -0.09439 -0.29799 0.01613 0.02470 0.02596 -620.21842 918.22056 -550.97700 -0.00536 0.00000 0.00000 0.00000 - C 1.68819 -0.06354 -0.35526 0.00322 0.00458 0.01708 -170.78779 -896.74552 271.33263 0.00963 0.00000 0.00000 0.00000 - C -0.42344 1.19109 -0.24890 -0.00368 -0.05866 -0.01193 -421.70273 -624.27749 -473.34524 0.00155 0.00000 0.00000 0.00000 - C 0.98237 1.15066 -0.30824 0.00768 0.03350 -0.00383 -247.14628 354.82698 -316.43973 -0.00262 0.00000 0.00000 0.00000 - C 1.15397 0.04271 10.28495 -0.00141 0.01997 -0.02634 177.08233 197.45070 714.42082 0.00691 0.00000 0.00000 0.00000 - C 4.00245 0.10395 10.17667 -0.06522 -0.02362 0.01726 112.55039 -1170.07868 -270.68620 0.00467 0.00000 0.00000 0.00000 - C 1.85037 1.28416 10.28344 -0.00612 0.00516 -0.00278 761.00451 924.82413 389.73040 -0.00276 0.00000 0.00000 0.00000 - C 3.25247 1.31354 10.24005 0.03960 0.01614 0.00623 -115.02977 487.19694 -850.23058 0.00021 0.00000 0.00000 0.00000 - C 7.38644 2.37663 -0.23433 -0.02573 0.00993 0.00769 -127.58240 206.98308 218.79906 0.00896 0.00000 0.00000 0.00000 - C 1.71705 2.40346 -0.31197 -0.02251 -0.01738 0.00061 -598.63089 -1206.30755 -58.15478 0.00271 0.00000 0.00000 0.00000 - C -0.44126 3.58490 -0.30922 0.02213 0.03304 -0.00597 -115.00568 -957.65078 868.79230 -0.00271 0.00000 0.00000 0.00000 - C 1.00775 3.63993 -0.35595 -0.02618 -0.03102 0.00148 320.42737 -329.73893 151.11484 -0.00433 0.00000 0.00000 0.00000 - C 1.13451 2.51705 10.23318 0.00996 -0.00337 0.00646 -9.59338 -522.39935 -48.92255 -0.00080 0.00000 0.00000 0.00000 - C 4.01456 2.55786 10.31245 -0.05479 -0.01042 -0.02131 214.21895 194.20950 -219.70240 -0.00948 0.00000 0.00000 0.00000 - C 1.84927 3.73643 10.17925 -0.01288 0.00714 0.02163 -264.24747 -451.41459 400.46263 0.01162 0.00000 0.00000 0.00000 - C 3.22832 3.78951 10.26676 0.07155 -0.01440 -0.01231 -296.93967 -225.91740 -159.85917 -0.00807 0.00000 0.00000 0.00000 - C 3.08649 -0.08047 -0.17538 0.03293 0.00720 -0.01197 -681.51706 -477.85301 460.96747 0.00012 0.00000 0.00000 0.00000 - C 5.99209 -0.06013 -0.08156 -0.03943 -0.00982 -0.03096 -640.65635 423.55939 -455.21612 -0.01026 0.00000 0.00000 0.00000 - C 3.86396 1.11822 -0.14816 -0.06338 0.03524 -0.00317 -622.92499 1045.13399 172.58932 -0.00462 0.00000 0.00000 0.00000 - C 5.23899 1.19181 -0.07185 0.03474 -0.04960 -0.00083 61.92376 -127.71667 450.51289 0.01767 0.00000 0.00000 0.00000 - C 5.37374 0.03716 10.21607 0.04153 0.01397 0.00185 573.10212 -106.16137 566.16863 0.01285 0.00000 0.00000 0.00000 - C -0.23736 0.09701 10.13343 -0.04590 -0.00297 0.01983 198.85522 190.24213 -180.56992 -0.00628 0.00000 0.00000 0.00000 - C 6.11629 1.25528 10.26103 -0.01837 0.02267 -0.01636 1056.53863 9.61101 551.88947 0.00029 0.00000 0.00000 0.00000 - C 7.50582 1.33336 10.22646 0.04855 -0.02290 0.00343 813.44052 -88.18032 -154.32162 -0.00841 0.00000 0.00000 0.00000 - C 3.10736 2.37205 -0.24852 0.03866 0.00111 0.01101 469.59581 -360.72775 -650.54965 -0.00472 0.00000 0.00000 0.00000 - C 5.94568 2.38154 -0.12405 0.00774 0.03122 -0.01732 65.99171 895.10690 421.90370 -0.00428 0.00000 0.00000 0.00000 - C 3.81736 3.62981 -0.16242 -0.01484 -0.02528 -0.01358 -469.10900 207.84033 -133.09204 0.00728 0.00000 0.00000 0.00000 - C 5.22443 3.62206 -0.22684 0.03283 0.01132 0.03595 664.25111 731.13405 -998.69387 -0.00902 0.00000 0.00000 0.00000 - C 5.41058 2.50131 10.19310 0.00679 0.01057 0.02520 -736.98714 401.42338 -317.69509 0.00499 0.00000 0.00000 0.00000 - C -0.26814 2.57087 10.29452 -0.02528 -0.02474 -0.02673 790.56536 52.68844 653.24670 0.00500 0.00000 0.00000 0.00000 - C 6.10320 3.74734 10.23250 0.01377 -0.00904 -0.02009 50.64055 -1.93162 -188.36690 -0.00759 0.00000 0.00000 0.00000 - C 7.54111 3.77711 10.12679 -0.00189 0.01579 0.02424 -192.10936 306.64953 -265.10801 -0.00317 0.00000 0.00000 0.00000 -32 -time= 261.000 (fs) Energy= -186.54437 (Hartree) Temperature= 401.048 (Given Temp.= 838.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.36996 -0.08434 -0.30235 0.02001 0.00892 0.02681 -543.68624 1004.04561 -435.36310 -0.00829 0.00000 0.00000 0.00000 - C 1.68664 -0.07217 -0.35189 0.00118 0.01382 0.01642 -154.74242 -862.92124 336.74732 0.00953 0.00000 0.00000 0.00000 - C -0.42774 1.18254 -0.25405 -0.00386 -0.04580 -0.01086 -429.71535 -854.28303 -514.35424 0.00206 0.00000 0.00000 0.00000 - C 0.98026 1.15553 -0.31151 0.00616 0.01691 -0.00317 -211.52276 486.20814 -326.89319 -0.00294 0.00000 0.00000 0.00000 - C 1.15565 0.04547 10.29089 0.00058 0.01840 -0.02722 168.30244 275.99608 594.36977 0.00169 0.00000 0.00000 0.00000 - C 4.00089 0.09148 10.17472 -0.05953 -0.00900 0.01747 -156.74739 -1247.27253 -195.44642 -0.00076 0.00000 0.00000 0.00000 - C 1.85760 1.29347 10.28716 -0.01181 -0.00714 -0.00402 723.11908 930.43729 371.74162 -0.00080 0.00000 0.00000 0.00000 - C 3.25297 1.31899 10.23194 0.04517 0.00654 0.00803 49.22764 545.16561 -810.45670 -0.00120 0.00000 0.00000 0.00000 - C 7.38413 2.37907 -0.23187 -0.02355 0.00232 0.00793 -230.97160 244.21978 246.60629 0.01218 0.00000 0.00000 0.00000 - C 1.71024 2.39089 -0.31252 -0.01101 -0.00607 0.00016 -680.90449 -1257.30859 -54.73923 0.00255 0.00000 0.00000 0.00000 - C -0.44148 3.57684 -0.30092 0.02092 0.04731 -0.00870 -22.36998 -806.10014 829.67721 -0.00508 0.00000 0.00000 0.00000 - C 1.00982 3.63541 -0.35440 -0.03140 -0.03566 0.00235 207.66493 -451.36930 154.57501 -0.00297 0.00000 0.00000 0.00000 - C 1.13482 2.51178 10.23296 0.01176 0.00494 0.00770 31.35692 -527.44911 -21.66379 0.00478 0.00000 0.00000 0.00000 - C 4.01442 2.55934 10.30942 -0.05602 -0.01247 -0.02153 -14.03505 148.21587 -303.45474 -0.00518 0.00000 0.00000 0.00000 - C 1.84614 3.73229 10.18407 -0.01051 0.01307 0.02068 -312.62676 -414.54751 482.34533 0.00971 0.00000 0.00000 0.00000 - C 3.22834 3.78670 10.26468 0.06774 -0.01443 -0.01176 1.36803 -281.17562 -207.69493 -0.00469 0.00000 0.00000 0.00000 - C 3.08114 -0.08487 -0.17134 0.03463 0.01421 -0.01265 -535.08817 -440.31636 404.09874 0.00056 0.00000 0.00000 0.00000 - C 5.98418 -0.05637 -0.08730 -0.03083 -0.00801 -0.03024 -791.59309 376.17682 -574.55392 -0.00362 0.00000 0.00000 0.00000 - C 3.85523 1.12994 -0.14660 -0.05042 0.02012 -0.00272 -872.32081 1172.04111 156.64829 -0.00480 0.00000 0.00000 0.00000 - C 5.24102 1.18853 -0.06745 0.02525 -0.03572 -0.00272 203.27300 -328.91940 439.46839 0.01290 0.00000 0.00000 0.00000 - C 5.38108 0.03669 10.22171 0.03377 0.01556 0.00030 733.71312 -47.08891 564.19832 0.01303 0.00000 0.00000 0.00000 - C -0.23729 0.09876 10.13247 -0.04136 -0.00489 0.02044 7.28685 174.87592 -96.27841 -0.00338 0.00000 0.00000 0.00000 - C 6.12592 1.25631 10.26578 -0.02623 0.02471 -0.01762 963.46465 102.37509 475.50609 -0.00382 0.00000 0.00000 0.00000 - C 7.51581 1.33155 10.22508 0.04232 -0.01822 0.00485 998.80226 -180.59482 -137.72869 -0.00488 0.00000 0.00000 0.00000 - C 3.11356 2.36855 -0.25447 0.02446 0.00616 0.01193 620.16171 -350.13097 -594.53926 -0.00246 0.00000 0.00000 0.00000 - C 5.94665 2.39162 -0.12061 0.00533 0.02037 -0.01818 96.59186 1008.04462 343.74235 -0.00478 0.00000 0.00000 0.00000 - C 3.81213 3.63082 -0.16428 -0.00395 -0.02582 -0.01429 -522.08244 100.70872 -186.58000 0.00470 0.00000 0.00000 0.00000 - C 5.23230 3.62971 -0.23519 0.01743 0.00696 0.03796 787.68135 765.24971 -834.56711 -0.00954 0.00000 0.00000 0.00000 - C 5.40361 2.50569 10.19100 0.01882 0.00425 0.02544 -696.77626 438.02698 -209.11480 0.00281 0.00000 0.00000 0.00000 - C -0.26141 2.57038 10.29985 -0.03225 -0.02169 -0.02887 673.61305 -49.61096 532.63694 0.00243 0.00000 0.00000 0.00000 - C 6.10426 3.74695 10.22982 0.01320 -0.00867 -0.01903 106.19692 -38.94397 -267.60606 -0.00310 0.00000 0.00000 0.00000 - C 7.53914 3.78078 10.12518 0.00418 0.00897 0.02523 -196.64098 366.24511 -161.32706 -0.00665 0.00000 0.00000 0.00000 -32 -time= 262.000 (fs) Energy= -186.54772 (Hartree) Temperature= 418.314 (Given Temp.= 837.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.36541 -0.07406 -0.30555 0.02160 -0.00680 0.02726 -454.62069 1027.97412 -319.69968 -0.01059 0.00000 0.00000 0.00000 - C 1.68516 -0.08012 -0.34789 -0.00049 0.02109 0.01555 -147.95648 -795.22250 399.92077 0.00864 0.00000 0.00000 0.00000 - C -0.43214 1.17223 -0.25957 -0.00396 -0.02954 -0.00945 -440.13924 -1031.62222 -552.47406 0.00269 0.00000 0.00000 0.00000 - C 0.97842 1.16102 -0.31487 0.00368 -0.00128 -0.00244 -183.54876 549.52461 -335.80261 -0.00254 0.00000 0.00000 0.00000 - C 1.15733 0.04895 10.29564 0.00169 0.01585 -0.02769 168.52278 348.11130 474.98476 -0.00337 0.00000 0.00000 0.00000 - C 3.99689 0.07880 10.17351 -0.04824 0.00561 0.01747 -399.37252 -1268.42878 -121.21983 -0.00591 0.00000 0.00000 0.00000 - C 1.86426 1.30236 10.29066 -0.01556 -0.01847 -0.00533 665.41249 889.33919 350.48439 0.00108 0.00000 0.00000 0.00000 - C 3.25531 1.32464 10.22427 0.04636 -0.00328 0.00976 234.16427 565.12202 -767.21191 -0.00248 0.00000 0.00000 0.00000 - C 7.38088 2.38158 -0.22911 -0.01960 -0.00485 0.00769 -324.83404 250.67194 276.04780 0.01434 0.00000 0.00000 0.00000 - C 1.70307 2.37822 -0.31306 0.00109 0.00632 -0.00032 -717.54339 -1266.30876 -53.39248 0.00234 0.00000 0.00000 0.00000 - C -0.44084 3.57083 -0.29309 0.01860 0.05750 -0.01108 63.83172 -601.52430 783.42325 -0.00700 0.00000 0.00000 0.00000 - C 1.01058 3.62949 -0.35278 -0.03451 -0.03751 0.00320 76.02233 -592.14975 162.24352 -0.00187 0.00000 0.00000 0.00000 - C 1.13562 2.50677 10.23306 0.01222 0.01334 0.00878 79.23537 -500.45353 10.22518 0.01025 0.00000 0.00000 0.00000 - C 4.01198 2.56029 10.30554 -0.05257 -0.01420 -0.02147 -244.02120 95.12900 -388.07015 -0.00093 0.00000 0.00000 0.00000 - C 1.84263 3.72873 10.18968 -0.00614 0.01863 0.01949 -351.86935 -355.58001 561.16848 0.00706 0.00000 0.00000 0.00000 - C 3.23113 3.78333 10.26215 0.05850 -0.01430 -0.01104 279.62782 -336.87940 -253.40155 -0.00098 0.00000 0.00000 0.00000 - C 3.07728 -0.08864 -0.16787 0.03387 0.02002 -0.01336 -386.04577 -376.33669 347.00807 0.00091 0.00000 0.00000 0.00000 - C 5.97510 -0.05298 -0.09422 -0.01996 -0.00587 -0.02893 -908.24715 338.51384 -691.53549 0.00303 0.00000 0.00000 0.00000 - C 3.84455 1.14234 -0.14516 -0.03311 0.00329 -0.00181 -1068.44811 1239.84402 143.49116 -0.00433 0.00000 0.00000 0.00000 - C 5.24407 1.18381 -0.06323 0.01334 -0.01975 -0.00485 304.42408 -471.49347 422.70365 0.00720 0.00000 0.00000 0.00000 - C 5.38971 0.03686 10.22730 0.02319 0.01654 -0.00144 863.13881 17.42796 558.27061 0.01219 0.00000 0.00000 0.00000 - C -0.23892 0.10028 10.13236 -0.03433 -0.00707 0.02090 -162.74774 152.56010 -11.09108 -0.00027 0.00000 0.00000 0.00000 - C 6.13436 1.25833 10.26975 -0.03136 0.02564 -0.01852 843.45466 202.59843 397.06433 -0.00762 0.00000 0.00000 0.00000 - C 7.52741 1.32902 10.22392 0.03263 -0.01275 0.00610 1159.98687 -253.16680 -116.08604 -0.00124 0.00000 0.00000 0.00000 - C 3.12069 2.36535 -0.25985 0.00807 0.01217 0.01246 712.77273 -320.38952 -538.01305 0.00010 0.00000 0.00000 0.00000 - C 5.94782 2.40241 -0.11797 0.00313 0.00819 -0.01842 117.24768 1078.95095 264.69565 -0.00495 0.00000 0.00000 0.00000 - C 3.80682 3.63075 -0.16671 0.00744 -0.02470 -0.01464 -531.70361 -6.62648 -242.93407 0.00166 0.00000 0.00000 0.00000 - C 5.24080 3.63755 -0.24187 0.00114 0.00171 0.03902 849.27162 784.17354 -668.04272 -0.00965 0.00000 0.00000 0.00000 - C 5.39750 2.51019 10.18998 0.02831 -0.00153 0.02518 -610.63517 449.94013 -101.97914 0.00048 0.00000 0.00000 0.00000 - C -0.25608 2.56899 10.30392 -0.03668 -0.01819 -0.03051 532.57055 -138.10305 407.26020 -0.00025 0.00000 0.00000 0.00000 - C 6.10585 3.74621 10.22640 0.01226 -0.00738 -0.01751 159.05889 -74.06137 -342.40134 0.00175 0.00000 0.00000 0.00000 - C 7.53737 3.78476 10.12462 0.00946 0.00144 0.02577 -177.00946 398.46549 -55.63661 -0.00977 0.00000 0.00000 0.00000 -32 -time= 263.000 (fs) Energy= -186.54854 (Hartree) Temperature= 425.404 (Given Temp.= 836.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.36179 -0.06415 -0.30759 0.02098 -0.02212 0.02720 -361.76205 991.06928 -204.69993 -0.01214 0.00000 0.00000 0.00000 - C 1.68367 -0.08713 -0.34329 -0.00179 0.02583 0.01446 -148.69647 -701.50509 460.49784 0.00708 0.00000 0.00000 0.00000 - C -0.43667 1.16078 -0.26544 -0.00340 -0.01095 -0.00770 -452.63867 -1144.27330 -586.56296 0.00361 0.00000 0.00000 0.00000 - C 0.97675 1.16642 -0.31830 0.00041 -0.01996 -0.00161 -166.81067 539.48503 -342.91244 -0.00158 0.00000 0.00000 0.00000 - C 1.15907 0.05306 10.29921 0.00195 0.01253 -0.02771 174.00674 410.35952 356.88744 -0.00805 0.00000 0.00000 0.00000 - C 3.99095 0.06645 10.17303 -0.03278 0.01991 0.01723 -594.51416 -1234.32806 -48.24604 -0.01051 0.00000 0.00000 0.00000 - C 1.87021 1.31042 10.29392 -0.01727 -0.02831 -0.00670 595.58402 805.61922 325.53938 0.00272 0.00000 0.00000 0.00000 - C 3.25954 1.33011 10.21707 0.04311 -0.01320 0.01142 422.97312 546.73883 -720.34973 -0.00357 0.00000 0.00000 0.00000 - C 7.37685 2.38386 -0.22605 -0.01413 -0.01055 0.00694 -402.72295 228.55648 305.33809 0.01535 0.00000 0.00000 0.00000 - C 1.69600 2.36593 -0.31360 0.01279 0.01914 -0.00081 -706.86334 -1229.28579 -54.24164 0.00214 0.00000 0.00000 0.00000 - C -0.43944 3.56723 -0.28578 0.01500 0.06297 -0.01301 139.81616 -359.58024 731.05261 -0.00858 0.00000 0.00000 0.00000 - C 1.00992 3.62208 -0.35104 -0.03533 -0.03610 0.00398 -66.69304 -741.41540 174.03383 -0.00110 0.00000 0.00000 0.00000 - C 1.13690 2.50236 10.23353 0.01130 0.02129 0.00975 128.82100 -441.17017 46.30292 0.01525 0.00000 0.00000 0.00000 - C 4.00739 2.56065 10.30081 -0.04428 -0.01556 -0.02114 -458.34012 35.87753 -473.08317 0.00309 0.00000 0.00000 0.00000 - C 1.83888 3.72597 10.19605 -0.00021 0.02362 0.01796 -374.10559 -275.76990 636.56005 0.00393 0.00000 0.00000 0.00000 - C 3.23631 3.77941 10.25918 0.04474 -0.01389 -0.01009 518.01393 -392.79176 -296.60994 0.00287 0.00000 0.00000 0.00000 - C 3.07485 -0.09154 -0.16498 0.03111 0.02431 -0.01394 -243.26435 -290.63828 289.01328 0.00104 0.00000 0.00000 0.00000 - C 5.96527 -0.04987 -0.10226 -0.00752 -0.00352 -0.02704 -982.55473 311.43907 -804.59056 0.00931 0.00000 0.00000 0.00000 - C 3.83259 1.15477 -0.14381 -0.01324 -0.01482 -0.00050 -1195.47525 1242.64902 134.82636 -0.00326 0.00000 0.00000 0.00000 - C 5.24763 1.17832 -0.05924 0.00028 -0.00278 -0.00709 356.70576 -548.68127 399.09718 0.00107 0.00000 0.00000 0.00000 - C 5.39922 0.03772 10.23277 0.01109 0.01681 -0.00335 951.11059 85.38166 547.50940 0.01052 0.00000 0.00000 0.00000 - C -0.24194 0.10150 10.13311 -0.02525 -0.00946 0.02120 -302.67069 122.15409 75.06751 0.00287 0.00000 0.00000 0.00000 - C 6.14143 1.26140 10.27293 -0.03376 0.02542 -0.01909 707.04416 306.41804 317.38330 -0.01103 0.00000 0.00000 0.00000 - C 7.54025 1.32599 10.22302 0.01995 -0.00666 0.00712 1284.25618 -303.46103 -89.93594 0.00241 0.00000 0.00000 0.00000 - C 3.12809 2.36267 -0.26467 -0.00924 0.01907 0.01255 739.80860 -267.50357 -482.02723 0.00294 0.00000 0.00000 0.00000 - C 5.94911 2.41345 -0.11610 0.00117 -0.00435 -0.01813 129.09165 1103.33519 186.58964 -0.00485 0.00000 0.00000 0.00000 - C 3.80185 3.62967 -0.16972 0.01831 -0.02182 -0.01458 -496.45877 -108.23803 -301.06116 -0.00169 0.00000 0.00000 0.00000 - C 5.24926 3.64540 -0.24688 -0.01501 -0.00438 0.03915 846.60294 784.40674 -501.58704 -0.00934 0.00000 0.00000 0.00000 - C 5.39261 2.51459 10.19001 0.03473 -0.00658 0.02445 -488.81721 439.76491 2.57059 -0.00195 0.00000 0.00000 0.00000 - C -0.25231 2.56688 10.30670 -0.03824 -0.01445 -0.03155 376.92303 -211.78121 278.15343 -0.00283 0.00000 0.00000 0.00000 - C 6.10793 3.74517 10.22228 0.01105 -0.00525 -0.01556 208.15353 -103.77908 -411.48811 0.00670 0.00000 0.00000 0.00000 - C 7.53601 3.78877 10.12513 0.01361 -0.00629 0.02587 -136.52337 400.94755 50.97303 -0.01242 0.00000 0.00000 0.00000 -32 -time= 264.000 (fs) Energy= -186.54637 (Hartree) Temperature= 417.053 (Given Temp.= 835.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35906 -0.05520 -0.30851 0.01842 -0.03659 0.02663 -273.52166 895.13646 -91.48838 -0.01286 0.00000 0.00000 0.00000 - C 1.68212 -0.09305 -0.33811 -0.00274 0.02780 0.01319 -155.38683 -591.63270 517.99250 0.00500 0.00000 0.00000 0.00000 - C -0.44131 1.14894 -0.27159 -0.00189 0.00870 -0.00567 -464.53671 -1183.99534 -615.49773 0.00488 0.00000 0.00000 0.00000 - C 0.97511 1.17096 -0.32178 -0.00323 -0.03771 -0.00071 -164.32356 454.62405 -347.89024 -0.00036 0.00000 0.00000 0.00000 - C 1.16089 0.05766 10.30162 0.00147 0.00863 -0.02723 181.22465 460.12061 240.94904 -0.01214 0.00000 0.00000 0.00000 - C 3.98368 0.05499 10.17326 -0.01479 0.03351 0.01678 -726.93248 -1146.35436 23.08471 -0.01438 0.00000 0.00000 0.00000 - C 1.87543 1.31727 10.29688 -0.01714 -0.03613 -0.00814 521.52229 685.06037 296.40355 0.00396 0.00000 0.00000 0.00000 - C 3.26552 1.33500 10.21037 0.03581 -0.02301 0.01298 598.76629 489.70759 -669.79989 -0.00439 0.00000 0.00000 0.00000 - C 7.37226 2.38570 -0.22273 -0.00754 -0.01406 0.00573 -459.12165 183.97339 332.55113 0.01522 0.00000 0.00000 0.00000 - C 1.68949 2.35448 -0.31417 0.02304 0.03131 -0.00127 -650.79508 -1144.52753 -57.28599 0.00196 0.00000 0.00000 0.00000 - C -0.43743 3.56625 -0.27904 0.00999 0.06358 -0.01443 201.02584 -98.13164 673.95475 -0.00990 0.00000 0.00000 0.00000 - C 1.00780 3.61321 -0.34914 -0.03380 -0.03131 0.00469 -212.11503 -886.79776 189.66388 -0.00065 0.00000 0.00000 0.00000 - C 1.13865 2.49885 10.23439 0.00924 0.02823 0.01059 174.81484 -351.25504 86.33882 0.01946 0.00000 0.00000 0.00000 - C 4.00101 2.56037 10.29523 -0.03164 -0.01655 -0.02046 -638.82047 -28.47182 -558.01217 0.00678 0.00000 0.00000 0.00000 - C 1.83515 3.72420 10.20313 0.00657 0.02765 0.01612 -373.22592 -177.03358 707.67577 0.00064 0.00000 0.00000 0.00000 - C 3.24332 3.77492 10.25582 0.02778 -0.01305 -0.00891 700.07783 -448.20671 -336.77495 0.00665 0.00000 0.00000 0.00000 - C 3.07371 -0.09343 -0.16268 0.02686 0.02698 -0.01450 -113.80928 -188.96670 230.19145 0.00084 0.00000 0.00000 0.00000 - C 5.95518 -0.04691 -0.11138 0.00569 -0.00120 -0.02458 -1008.94021 295.47375 -912.28701 0.01494 0.00000 0.00000 0.00000 - C 3.82015 1.16652 -0.14249 0.00728 -0.03323 0.00100 -1244.46275 1175.66870 132.18270 -0.00167 0.00000 0.00000 0.00000 - C 5.25119 1.17275 -0.05556 -0.01276 0.01414 -0.00930 356.15701 -557.52006 368.01101 -0.00504 0.00000 0.00000 0.00000 - C 5.40914 0.03926 10.23808 -0.00134 0.01634 -0.00537 992.32476 154.31143 531.12201 0.00824 0.00000 0.00000 0.00000 - C -0.24600 0.10233 10.13473 -0.01464 -0.01201 0.02133 -405.41987 82.56822 162.20787 0.00583 0.00000 0.00000 0.00000 - C 6.14707 1.26549 10.27530 -0.03379 0.02407 -0.01926 564.45030 409.82625 237.18268 -0.01402 0.00000 0.00000 0.00000 - C 7.55385 1.32269 10.22242 0.00503 -0.00023 0.00792 1360.45800 -329.46942 -60.09079 0.00596 0.00000 0.00000 0.00000 - C 3.13507 2.36080 -0.26894 -0.02613 0.02631 0.01224 698.16053 -187.57912 -427.93791 0.00598 0.00000 0.00000 0.00000 - C 5.95045 2.42425 -0.11499 -0.00053 -0.01646 -0.01737 133.31325 1080.17846 110.96659 -0.00458 0.00000 0.00000 0.00000 - C 3.79767 3.62769 -0.17332 0.02774 -0.01725 -0.01410 -418.60639 -197.72810 -359.72783 -0.00513 0.00000 0.00000 0.00000 - C 5.25707 3.65302 -0.25026 -0.03003 -0.01112 0.03838 780.66113 762.64006 -337.66982 -0.00863 0.00000 0.00000 0.00000 - C 5.38918 2.51870 10.19104 0.03798 -0.01084 0.02327 -343.27930 410.56091 103.42902 -0.00443 0.00000 0.00000 0.00000 - C -0.25014 2.56417 10.30817 -0.03687 -0.01050 -0.03203 217.39140 -270.37984 146.74769 -0.00508 0.00000 0.00000 0.00000 - C 6.11046 3.74392 10.21755 0.00958 -0.00228 -0.01326 252.72093 -124.91160 -473.69208 0.01146 0.00000 0.00000 0.00000 - C 7.53521 3.79250 10.12671 0.01646 -0.01386 0.02548 -79.77184 373.11107 157.49961 -0.01452 0.00000 0.00000 0.00000 -32 -time= 265.000 (fs) Energy= -186.54157 (Hartree) Temperature= 392.857 (Given Temp.= 834.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35709 -0.04777 -0.30832 0.01445 -0.04956 0.02554 -197.20996 743.28680 18.69344 -0.01275 0.00000 0.00000 0.00000 - C 1.68045 -0.09781 -0.33238 -0.00337 0.02714 0.01168 -166.60833 -476.30971 572.18689 0.00259 0.00000 0.00000 0.00000 - C -0.44603 1.13747 -0.27798 0.00058 0.02807 -0.00346 -472.04680 -1147.17603 -638.46808 0.00648 0.00000 0.00000 0.00000 - C 0.97333 1.17395 -0.32528 -0.00663 -0.05296 0.00025 -177.56891 298.48595 -350.55689 0.00082 0.00000 0.00000 0.00000 - C 1.16276 0.06261 10.30290 0.00040 0.00438 -0.02626 187.17681 495.47052 128.26312 -0.01546 0.00000 0.00000 0.00000 - C 3.97580 0.04492 10.17418 0.00404 0.04572 0.01611 -787.56376 -1007.01244 92.44931 -0.01748 0.00000 0.00000 0.00000 - C 1.87993 1.32262 10.29951 -0.01566 -0.04154 -0.00966 450.31604 535.26519 262.60371 0.00468 0.00000 0.00000 0.00000 - C 3.27299 1.33895 10.20421 0.02519 -0.03246 0.01446 746.34843 394.27088 -615.64194 -0.00483 0.00000 0.00000 0.00000 - C 7.36736 2.38696 -0.21917 -0.00027 -0.01515 0.00410 -489.98684 125.74915 356.01424 0.01404 0.00000 0.00000 0.00000 - C 1.68394 2.34434 -0.31480 0.03105 0.04170 -0.00171 -555.14247 -1014.29670 -62.45136 0.00172 0.00000 0.00000 0.00000 - C -0.43501 3.56790 -0.27290 0.00359 0.05965 -0.01534 242.15158 164.73994 613.86778 -0.01099 0.00000 0.00000 0.00000 - C 1.00428 3.60305 -0.34705 -0.03003 -0.02345 0.00528 -351.68663 -1015.56949 208.96316 -0.00033 0.00000 0.00000 0.00000 - C 1.14078 2.49651 10.23569 0.00637 0.03365 0.01129 212.87208 -234.32569 130.08698 0.02258 0.00000 0.00000 0.00000 - C 3.99331 2.55940 10.28880 -0.01556 -0.01713 -0.01945 -769.14829 -96.83892 -642.16438 0.01008 0.00000 0.00000 0.00000 - C 1.83169 3.72358 10.21086 0.01349 0.03049 0.01391 -345.83578 -62.62487 773.83518 -0.00250 0.00000 0.00000 0.00000 - C 3.25146 3.76991 10.25208 0.00916 -0.01140 -0.00751 814.38093 -501.80240 -373.34097 0.01014 0.00000 0.00000 0.00000 - C 3.07368 -0.09421 -0.16098 0.02177 0.02789 -0.01494 -2.70995 -77.29666 170.11432 0.00034 0.00000 0.00000 0.00000 - C 5.94533 -0.04401 -0.12152 0.01848 0.00092 -0.02166 -984.73584 290.34393 -1013.20471 0.01966 0.00000 0.00000 0.00000 - C 3.80801 1.17690 -0.14113 0.02652 -0.05036 0.00249 -1213.51092 1037.50311 136.25093 0.00022 0.00000 0.00000 0.00000 - C 5.25423 1.16776 -0.05226 -0.02455 0.02973 -0.01143 303.17467 -498.68233 329.34122 -0.01074 0.00000 0.00000 0.00000 - C 5.41900 0.04148 10.24317 -0.01298 0.01514 -0.00741 986.09413 221.74634 508.60036 0.00556 0.00000 0.00000 0.00000 - C -0.25065 0.10266 10.13723 -0.00316 -0.01455 0.02125 -465.64647 32.87416 250.27656 0.00841 0.00000 0.00000 0.00000 - C 6.15132 1.27058 10.27687 -0.03188 0.02165 -0.01905 424.38031 509.02732 157.46483 -0.01652 0.00000 0.00000 0.00000 - C 7.56766 1.31939 10.22215 -0.01115 0.00614 0.00843 1380.28434 -330.15595 -27.28918 0.00930 0.00000 0.00000 0.00000 - C 3.14096 2.36001 -0.27271 -0.04124 0.03284 0.01168 589.67196 -78.69814 -377.00324 0.00906 0.00000 0.00000 0.00000 - C 5.95176 2.43436 -0.11460 -0.00208 -0.02735 -0.01620 131.03001 1011.42267 39.13650 -0.00416 0.00000 0.00000 0.00000 - C 3.79463 3.62501 -0.17750 0.03512 -0.01116 -0.01321 -303.65269 -268.84313 -417.71383 -0.00839 0.00000 0.00000 0.00000 - C 5.26363 3.66019 -0.25205 -0.04305 -0.01807 0.03683 655.98914 716.14973 -178.75926 -0.00755 0.00000 0.00000 0.00000 - C 5.38732 2.52235 10.19304 0.03829 -0.01410 0.02157 -186.05989 365.50791 199.55648 -0.00689 0.00000 0.00000 0.00000 - C -0.24949 2.56104 10.30831 -0.03275 -0.00642 -0.03188 64.83172 -313.54476 14.31533 -0.00680 0.00000 0.00000 0.00000 - C 6.11338 3.74258 10.21227 0.00794 0.00126 -0.01064 292.11853 -134.23675 -528.14768 0.01573 0.00000 0.00000 0.00000 - C 7.53509 3.79566 10.12933 0.01794 -0.02082 0.02462 -11.70714 315.57035 262.72115 -0.01601 0.00000 0.00000 0.00000 -32 -time= 266.000 (fs) Energy= -186.53544 (Hartree) Temperature= 358.216 (Given Temp.= 833.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35571 -0.04236 -0.30707 0.00971 -0.06011 0.02394 -138.06997 540.66924 124.60306 -0.01185 0.00000 0.00000 0.00000 - C 1.67864 -0.10147 -0.32616 -0.00368 0.02423 0.00995 -181.14024 -365.56157 622.63919 0.00008 0.00000 0.00000 0.00000 - C -0.45075 1.12712 -0.28453 0.00368 0.04569 -0.00116 -471.31442 -1034.98867 -655.01624 0.00819 0.00000 0.00000 0.00000 - C 0.97128 1.17475 -0.32879 -0.00899 -0.06421 0.00126 -205.64930 80.20139 -350.73828 0.00171 0.00000 0.00000 0.00000 - C 1.16465 0.06777 10.30310 -0.00105 0.00005 -0.02483 189.50656 515.40054 20.01346 -0.01782 0.00000 0.00000 0.00000 - C 3.96807 0.03671 10.17578 0.02222 0.05565 0.01523 -773.62981 -821.20361 159.53376 -0.01977 0.00000 0.00000 0.00000 - C 1.88380 1.32627 10.30174 -0.01345 -0.04418 -0.01125 387.05481 365.12438 223.57976 0.00480 0.00000 0.00000 0.00000 - C 3.28152 1.34156 10.19864 0.01239 -0.04116 0.01583 853.33628 261.24173 -557.88085 -0.00473 0.00000 0.00000 0.00000 - C 7.36244 2.38759 -0.21543 0.00715 -0.01407 0.00213 -492.85625 63.44327 374.29123 0.01202 0.00000 0.00000 0.00000 - C 1.67965 2.33589 -0.31549 0.03614 0.04904 -0.00208 -428.49397 -845.14864 -69.72059 0.00143 0.00000 0.00000 0.00000 - C -0.43243 3.57202 -0.26737 -0.00395 0.05184 -0.01573 257.89242 412.38737 552.55880 -0.01180 0.00000 0.00000 0.00000 - C 0.99951 3.59189 -0.34474 -0.02431 -0.01307 0.00577 -477.31363 -1116.30524 231.60421 0.00007 0.00000 0.00000 0.00000 - C 1.14318 2.49555 10.23747 0.00316 0.03714 0.01185 239.99997 -95.77425 177.36174 0.02442 0.00000 0.00000 0.00000 - C 3.98495 2.55772 10.28155 0.00261 -0.01726 -0.01808 -836.32643 -168.12280 -724.97774 0.01293 0.00000 0.00000 0.00000 - C 1.82878 3.72421 10.21921 0.01996 0.03189 0.01138 -291.19030 63.44696 834.22489 -0.00520 0.00000 0.00000 0.00000 - C 3.26001 3.76440 10.24803 -0.00932 -0.00853 -0.00594 855.21409 -550.79160 -405.74626 0.01310 0.00000 0.00000 0.00000 - C 3.07456 -0.09383 -0.15989 0.01638 0.02701 -0.01523 87.43366 37.96140 108.88021 -0.00038 0.00000 0.00000 0.00000 - C 5.93622 -0.04106 -0.13258 0.02982 0.00262 -0.01833 -911.69008 295.20116 -1106.48414 0.02320 0.00000 0.00000 0.00000 - C 3.79693 1.18523 -0.13966 0.04280 -0.06414 0.00372 -1107.97787 832.62865 147.08129 0.00210 0.00000 0.00000 0.00000 - C 5.25625 1.16399 -0.04943 -0.03417 0.04280 -0.01342 202.56299 -377.31367 283.20463 -0.01571 0.00000 0.00000 0.00000 - C 5.42836 0.04433 10.24797 -0.02308 0.01336 -0.00944 935.81596 285.26912 479.75291 0.00268 0.00000 0.00000 0.00000 - C -0.25546 0.10239 10.14063 0.00832 -0.01685 0.02099 -480.39960 -27.26931 339.23328 0.01041 0.00000 0.00000 0.00000 - C 6.15426 1.27659 10.27766 -0.02852 0.01819 -0.01846 293.83427 600.53404 79.16904 -0.01841 0.00000 0.00000 0.00000 - C 7.58105 1.31633 10.22222 -0.02755 0.01190 0.00863 1338.99002 -305.87130 7.55454 0.01227 0.00000 0.00000 0.00000 - C 3.14517 2.36058 -0.27601 -0.05329 0.03734 0.01105 420.94129 57.03794 -329.92672 0.01180 0.00000 0.00000 0.00000 - C 5.95299 2.44338 -0.11488 -0.00375 -0.03647 -0.01476 122.86907 901.74806 -27.78083 -0.00356 0.00000 0.00000 0.00000 - C 3.79304 3.62185 -0.18224 0.03991 -0.00393 -0.01193 -159.28745 -316.01670 -473.85387 -0.01115 0.00000 0.00000 0.00000 - C 5.26843 3.66663 -0.25232 -0.05320 -0.02466 0.03467 480.02316 643.87560 -26.81523 -0.00616 0.00000 0.00000 0.00000 - C 5.38704 2.52544 10.19594 0.03612 -0.01629 0.01942 -28.12792 308.43352 289.65717 -0.00919 0.00000 0.00000 0.00000 - C -0.25019 2.55763 10.30714 -0.02629 -0.00226 -0.03108 -70.59956 -341.23061 -117.62739 -0.00782 0.00000 0.00000 0.00000 - C 6.11664 3.74128 10.20653 0.00617 0.00522 -0.00769 326.04966 -129.46619 -574.05516 0.01919 0.00000 0.00000 0.00000 - C 7.53572 3.79796 10.13299 0.01806 -0.02683 0.02331 62.54259 230.45978 365.68013 -0.01687 0.00000 0.00000 0.00000 -32 -time= 267.000 (fs) Energy= -186.52983 (Hartree) Temperature= 323.481 (Given Temp.= 832.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35472 -0.03941 -0.30482 0.00496 -0.06710 0.02191 -98.86290 295.51729 225.03778 -0.01029 0.00000 0.00000 0.00000 - C 1.67666 -0.10415 -0.31947 -0.00369 0.01966 0.00799 -197.89941 -267.93680 669.05418 -0.00230 0.00000 0.00000 0.00000 - C -0.45534 1.11858 -0.29118 0.00681 0.05999 0.00113 -459.85055 -853.72976 -665.11312 0.00975 0.00000 0.00000 0.00000 - C 0.96883 1.17289 -0.33228 -0.00971 -0.07014 0.00237 -244.64788 -185.68476 -348.31896 0.00215 0.00000 0.00000 0.00000 - C 1.16652 0.07296 10.30227 -0.00271 -0.00418 -0.02290 186.68125 519.82100 -82.85570 -0.01910 0.00000 0.00000 0.00000 - C 3.96119 0.03074 10.17802 0.03842 0.06228 0.01421 -687.65935 -596.86255 224.10815 -0.02131 0.00000 0.00000 0.00000 - C 1.88714 1.32812 10.30353 -0.01113 -0.04390 -0.01279 334.34796 184.69094 178.72018 0.00429 0.00000 0.00000 0.00000 - C 3.29064 1.34248 10.19367 -0.00139 -0.04847 0.01707 911.71371 92.52125 -496.64582 -0.00397 0.00000 0.00000 0.00000 - C 7.35776 2.38765 -0.21156 0.01421 -0.01127 -0.00010 -467.20087 5.56109 386.20425 0.00945 0.00000 0.00000 0.00000 - C 1.67683 2.32941 -0.31628 0.03780 0.05241 -0.00237 -281.95858 -648.43406 -78.87918 0.00107 0.00000 0.00000 0.00000 - C -0.43000 3.57833 -0.26246 -0.01212 0.04094 -0.01566 243.58761 630.94009 491.78893 -0.01219 0.00000 0.00000 0.00000 - C 0.99368 3.58009 -0.34216 -0.01703 -0.00096 0.00612 -582.10312 -1179.63692 257.45871 0.00076 0.00000 0.00000 0.00000 - C 1.14573 2.49612 10.23975 0.00009 0.03827 0.01223 255.05741 57.61325 228.03629 0.02484 0.00000 0.00000 0.00000 - C 3.97663 2.55531 10.27350 0.02120 -0.01688 -0.01638 -832.29031 -241.13122 -805.90653 0.01527 0.00000 0.00000 0.00000 - C 1.82667 3.72618 10.22809 0.02551 0.03173 0.00852 -210.71486 196.36764 888.26490 -0.00721 0.00000 0.00000 0.00000 - C 3.26825 3.75849 10.24369 -0.02605 -0.00423 -0.00423 823.48691 -590.68373 -433.65299 0.01526 0.00000 0.00000 0.00000 - C 3.07612 -0.09232 -0.15942 0.01117 0.02445 -0.01533 156.12242 150.41971 46.59293 -0.00119 0.00000 0.00000 0.00000 - C 5.92826 -0.03797 -0.14450 0.03872 0.00370 -0.01459 -795.28889 308.46738 -1191.52260 0.02535 0.00000 0.00000 0.00000 - C 3.78754 1.19096 -0.13802 0.05477 -0.07265 0.00444 -939.32639 573.12445 163.76830 0.00366 0.00000 0.00000 0.00000 - C 5.25687 1.16196 -0.04713 -0.04089 0.05230 -0.01533 62.36878 -202.69433 229.84513 -0.01963 0.00000 0.00000 0.00000 - C 5.43684 0.04776 10.25241 -0.03128 0.01110 -0.01141 847.60105 343.06305 444.48390 -0.00026 0.00000 0.00000 0.00000 - C -0.25996 0.10141 10.14492 0.01902 -0.01844 0.02049 -449.78479 -97.42171 429.16731 0.01166 0.00000 0.00000 0.00000 - C 6.15603 1.28340 10.27770 -0.02419 0.01374 -0.01750 177.83828 680.94770 3.19510 -0.01960 0.00000 0.00000 0.00000 - C 7.59340 1.31374 10.22266 -0.04303 0.01648 0.00849 1235.51092 -258.93973 43.47551 0.01473 0.00000 0.00000 0.00000 - C 3.14720 2.36271 -0.27888 -0.06114 0.03833 0.01065 203.14817 212.50467 -286.69466 0.01379 0.00000 0.00000 0.00000 - C 5.95407 2.45096 -0.11577 -0.00565 -0.04346 -0.01310 108.31251 757.66343 -89.25061 -0.00280 0.00000 0.00000 0.00000 - C 3.79309 3.61850 -0.18751 0.04184 0.00397 -0.01026 5.11322 -334.88094 -527.19099 -0.01305 0.00000 0.00000 0.00000 - C 5.27106 3.67209 -0.25115 -0.05986 -0.03024 0.03205 263.07916 546.74074 116.91369 -0.00453 0.00000 0.00000 0.00000 - C 5.38826 2.52787 10.19966 0.03214 -0.01724 0.01678 121.59561 243.33705 372.68080 -0.01113 0.00000 0.00000 0.00000 - C -0.25200 2.55409 10.30466 -0.01802 0.00190 -0.02965 -180.31381 -353.36386 -247.58029 -0.00802 0.00000 0.00000 0.00000 - C 6.12019 3.74020 10.20042 0.00428 0.00934 -0.00450 354.30859 -108.85205 -610.62214 0.02162 0.00000 0.00000 0.00000 - C 7.53710 3.79917 10.13765 0.01695 -0.03152 0.02157 138.02812 120.95168 465.43752 -0.01706 0.00000 0.00000 0.00000 -32 -time= 268.000 (fs) Energy= -186.52663 (Hartree) Temperature= 301.178 (Given Temp.= 831.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35392 -0.03921 -0.30163 0.00093 -0.06931 0.01947 -79.51821 20.14792 319.14331 -0.00826 0.00000 0.00000 0.00000 - C 1.67450 -0.10604 -0.31236 -0.00341 0.01399 0.00581 -215.85319 -189.59166 711.01457 -0.00434 0.00000 0.00000 0.00000 - C -0.45972 1.11243 -0.29787 0.00929 0.06959 0.00339 -437.48767 -615.19913 -669.04897 0.01080 0.00000 0.00000 0.00000 - C 0.96595 1.16809 -0.33570 -0.00845 -0.07005 0.00355 -288.24240 -479.99443 -342.96419 0.00209 0.00000 0.00000 0.00000 - C 1.16830 0.07806 10.30048 -0.00441 -0.00809 -0.02054 177.85267 509.22325 -179.21980 -0.01920 0.00000 0.00000 0.00000 - C 3.95582 0.02729 10.18088 0.05167 0.06470 0.01310 -536.73063 -345.44772 286.18923 -0.02215 0.00000 0.00000 0.00000 - C 1.89007 1.32816 10.30481 -0.00924 -0.04070 -0.01426 292.38410 4.43754 127.84069 0.00316 0.00000 0.00000 0.00000 - C 3.29982 1.34140 10.18935 -0.01494 -0.05370 0.01815 917.80523 -107.96742 -432.05620 -0.00249 0.00000 0.00000 0.00000 - C 7.35362 2.38724 -0.20765 0.02031 -0.00736 -0.00249 -414.13745 -41.26826 390.84440 0.00661 0.00000 0.00000 0.00000 - C 1.67555 2.32502 -0.31718 0.03593 0.05132 -0.00259 -128.34347 -438.74862 -89.77315 0.00064 0.00000 0.00000 0.00000 - C -0.42803 3.58643 -0.25813 -0.02024 0.02790 -0.01516 196.30576 809.55549 433.03213 -0.01202 0.00000 0.00000 0.00000 - C 0.98708 3.56810 -0.33930 -0.00879 0.01194 0.00635 -660.57538 -1199.01120 286.30298 0.00184 0.00000 0.00000 0.00000 - C 1.14832 2.49830 10.24256 -0.00230 0.03708 0.01242 258.76550 217.61551 281.89854 0.02380 0.00000 0.00000 0.00000 - C 3.96908 2.55216 10.26465 0.03852 -0.01605 -0.01435 -754.90194 -314.51526 -884.57432 0.01699 0.00000 0.00000 0.00000 - C 1.82560 3.72949 10.23744 0.02980 0.02988 0.00538 -107.29724 330.98205 935.29414 -0.00833 0.00000 0.00000 0.00000 - C 3.27550 3.75233 10.23912 -0.03951 0.00172 -0.00244 725.81226 -615.96082 -456.89953 0.01635 0.00000 0.00000 0.00000 - C 3.07816 -0.08978 -0.15959 0.00649 0.02029 -0.01521 204.64198 254.12926 -16.60077 -0.00195 0.00000 0.00000 0.00000 - C 5.92182 -0.03470 -0.15717 0.04431 0.00396 -0.01042 -644.53147 327.88386 -1267.73487 0.02594 0.00000 0.00000 0.00000 - C 3.78030 1.19374 -0.13618 0.06161 -0.07435 0.00436 -723.64596 278.26918 184.39567 0.00467 0.00000 0.00000 0.00000 - C 5.25581 1.16209 -0.04544 -0.04418 0.05740 -0.01722 -106.98219 12.33250 169.03726 -0.02234 0.00000 0.00000 0.00000 - C 5.44412 0.05170 10.25644 -0.03734 0.00857 -0.01329 728.47086 393.74388 402.80228 -0.00315 0.00000 0.00000 0.00000 - C -0.26372 0.09966 10.15012 0.02803 -0.01888 0.01975 -376.49107 -175.41759 520.02528 0.01202 0.00000 0.00000 0.00000 - C 6.15683 1.29087 10.27700 -0.01924 0.00835 -0.01616 79.47864 747.03033 -69.57344 -0.01997 0.00000 0.00000 0.00000 - C 7.60413 1.31181 10.22345 -0.05656 0.01925 0.00800 1072.55267 -193.71288 79.39357 0.01653 0.00000 0.00000 0.00000 - C 3.14672 2.36645 -0.28134 -0.06405 0.03489 0.01064 -48.63405 374.78173 -246.10284 0.01471 0.00000 0.00000 0.00000 - C 5.95493 2.45682 -0.11722 -0.00790 -0.04804 -0.01130 86.20407 586.67293 -144.92741 -0.00188 0.00000 0.00000 0.00000 - C 3.79488 3.61527 -0.19328 0.04067 0.01189 -0.00825 179.30274 -322.72127 -576.73744 -0.01383 0.00000 0.00000 0.00000 - C 5.27123 3.67637 -0.24863 -0.06238 -0.03413 0.02907 17.41653 428.01422 251.82502 -0.00270 0.00000 0.00000 0.00000 - C 5.39083 2.52962 10.20414 0.02688 -0.01685 0.01365 256.92425 174.79444 447.39840 -0.01252 0.00000 0.00000 0.00000 - C -0.25457 2.55059 10.30092 -0.00862 0.00591 -0.02757 -257.66285 -350.05524 -374.19952 -0.00731 0.00000 0.00000 0.00000 - C 6.12395 3.73948 10.19405 0.00227 0.01333 -0.00108 376.75370 -71.37470 -637.28448 0.02283 0.00000 0.00000 0.00000 - C 7.53920 3.79908 10.14326 0.01484 -0.03455 0.01941 210.36422 -8.62788 561.25946 -0.01656 0.00000 0.00000 0.00000 -32 -time= 269.000 (fs) Energy= -186.52703 (Hartree) Temperature= 302.175 (Given Temp.= 830.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35315 -0.04189 -0.29757 -0.00194 -0.06576 0.01668 -77.09706 -268.63276 406.14827 -0.00593 0.00000 0.00000 0.00000 - C 1.67216 -0.10739 -0.30488 -0.00270 0.00765 0.00345 -234.00348 -134.64928 748.11831 -0.00589 0.00000 0.00000 0.00000 - C -0.46379 1.10907 -0.30454 0.01059 0.07341 0.00562 -406.65142 -336.00565 -667.08216 0.01104 0.00000 0.00000 0.00000 - C 0.96266 1.16028 -0.33905 -0.00531 -0.06387 0.00476 -328.70699 -780.92183 -334.39289 0.00165 0.00000 0.00000 0.00000 - C 1.16993 0.08290 10.29780 -0.00602 -0.01158 -0.01777 162.69366 484.70680 -268.18280 -0.01806 0.00000 0.00000 0.00000 - C 3.95251 0.02647 10.18434 0.06142 0.06229 0.01183 -330.87805 -81.77153 345.99486 -0.02231 0.00000 0.00000 0.00000 - C 1.89266 1.32651 10.30552 -0.00805 -0.03479 -0.01557 259.11818 -165.28280 70.64476 0.00149 0.00000 0.00000 0.00000 - C 3.30854 1.33807 10.18571 -0.02713 -0.05594 0.01905 872.11050 -333.95144 -364.20250 -0.00026 0.00000 0.00000 0.00000 - C 7.35025 2.38651 -0.20378 0.02495 -0.00296 -0.00496 -336.90149 -72.72411 387.51693 0.00374 0.00000 0.00000 0.00000 - C 1.67574 2.32269 -0.31820 0.03068 0.04602 -0.00273 19.24352 -232.59680 -102.24510 0.00018 0.00000 0.00000 0.00000 - C -0.42688 3.59583 -0.25435 -0.02744 0.01349 -0.01431 115.44188 940.65080 377.63190 -0.01112 0.00000 0.00000 0.00000 - C 0.97999 3.55639 -0.33612 -0.00026 0.02481 0.00646 -709.23971 -1170.92905 317.97723 0.00324 0.00000 0.00000 0.00000 - C 1.15086 2.50206 10.24595 -0.00380 0.03357 0.01233 253.88479 376.28040 338.81504 0.02136 0.00000 0.00000 0.00000 - C 3.96300 2.54829 10.25504 0.05299 -0.01473 -0.01208 -607.88557 -387.15430 -960.50644 0.01790 0.00000 0.00000 0.00000 - C 1.82575 3.73410 10.24719 0.03261 0.02645 0.00205 15.07730 461.67196 974.68939 -0.00844 0.00000 0.00000 0.00000 - C 3.28125 3.74613 10.23437 -0.04861 0.00901 -0.00061 574.13485 -619.94855 -475.39056 0.01621 0.00000 0.00000 0.00000 - C 3.08052 -0.08635 -0.16039 0.00258 0.01481 -0.01488 235.41843 343.39564 -80.38277 -0.00259 0.00000 0.00000 0.00000 - C 5.91711 -0.03119 -0.17052 0.04604 0.00329 -0.00578 -471.37313 350.35845 -1334.21419 0.02487 0.00000 0.00000 0.00000 - C 3.77551 1.19347 -0.13412 0.06311 -0.06873 0.00341 -479.72409 -26.85888 205.88911 0.00512 0.00000 0.00000 0.00000 - C 5.25287 1.16461 -0.04444 -0.04378 0.05764 -0.01912 -293.25564 252.06452 100.25603 -0.02374 0.00000 0.00000 0.00000 - C 5.44998 0.05606 10.25999 -0.04121 0.00593 -0.01507 585.91331 436.67611 354.65463 -0.00591 0.00000 0.00000 0.00000 - C -0.26638 0.09708 10.15624 0.03473 -0.01785 0.01881 -266.37563 -257.37224 611.82725 0.01142 0.00000 0.00000 0.00000 - C 6.15683 1.29882 10.27562 -0.01397 0.00211 -0.01448 0.65211 795.42077 -138.29087 -0.01941 0.00000 0.00000 0.00000 - C 7.61269 1.31064 10.22460 -0.06725 0.01970 0.00718 856.02420 -116.89678 114.20047 0.01750 0.00000 0.00000 0.00000 - C 3.14355 2.37173 -0.28340 -0.06168 0.02692 0.01119 -316.71687 527.14447 -206.20012 0.01436 0.00000 0.00000 0.00000 - C 5.95548 2.46079 -0.11917 -0.01052 -0.05009 -0.00945 54.81448 396.89922 -194.72381 -0.00083 0.00000 0.00000 0.00000 - C 3.79840 3.61248 -0.19949 0.03617 0.01917 -0.00605 352.25263 -278.97465 -621.65390 -0.01339 0.00000 0.00000 0.00000 - C 5.26881 3.67931 -0.24485 -0.06040 -0.03580 0.02581 -242.50141 293.41740 377.63508 -0.00069 0.00000 0.00000 0.00000 - C 5.39456 2.53069 10.20926 0.02085 -0.01498 0.01007 373.71567 107.67545 512.45618 -0.01317 0.00000 0.00000 0.00000 - C -0.25756 2.54727 10.29596 0.00121 0.00950 -0.02487 -298.31866 -331.75106 -496.03208 -0.00568 0.00000 0.00000 0.00000 - C 6.12788 3.73931 10.18751 0.00019 0.01688 0.00253 393.05101 -17.03155 -653.35729 0.02275 0.00000 0.00000 0.00000 - C 7.54196 3.79755 10.14978 0.01196 -0.03557 0.01687 276.08269 -152.90875 652.40202 -0.01538 0.00000 0.00000 0.00000 -32 -time= 270.000 (fs) Energy= -186.53113 (Hartree) Temperature= 331.974 (Given Temp.= 829.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35228 -0.04739 -0.29272 -0.00352 -0.05601 0.01351 -86.99077 -549.91818 485.32047 -0.00345 0.00000 0.00000 0.00000 - C 1.66966 -0.10845 -0.29708 -0.00158 0.00101 0.00096 -250.73836 -105.78355 779.89147 -0.00690 0.00000 0.00000 0.00000 - C -0.46750 1.10871 -0.31113 0.01061 0.07109 0.00781 -371.79598 -36.77169 -659.14865 0.01023 0.00000 0.00000 0.00000 - C 0.95907 1.14962 -0.34227 -0.00092 -0.05225 0.00601 -358.58295 -1066.20695 -322.29940 0.00100 0.00000 0.00000 0.00000 - C 1.17134 0.08738 10.29431 -0.00741 -0.01449 -0.01466 141.30763 447.55557 -348.78322 -0.01569 0.00000 0.00000 0.00000 - C 3.95170 0.02824 10.18837 0.06738 0.05487 0.01044 -81.66846 176.85465 403.48211 -0.02173 0.00000 0.00000 0.00000 - C 1.89497 1.32336 10.30559 -0.00768 -0.02664 -0.01662 231.46175 -314.64260 7.13571 -0.00058 0.00000 0.00000 0.00000 - C 3.31633 1.33231 10.18278 -0.03706 -0.05437 0.01971 778.91924 -575.69906 -293.05423 0.00266 0.00000 0.00000 0.00000 - C 7.34785 2.38564 -0.20002 0.02768 0.00148 -0.00742 -240.39118 -86.81032 375.72985 0.00098 0.00000 0.00000 0.00000 - C 1.67722 2.32224 -0.31936 0.02260 0.03736 -0.00279 148.00524 -45.53294 -116.10912 -0.00024 0.00000 0.00000 0.00000 - C -0.42685 3.60602 -0.25108 -0.03291 -0.00169 -0.01319 3.33661 1018.95530 326.48930 -0.00939 0.00000 0.00000 0.00000 - C 0.97272 3.54545 -0.33259 0.00787 0.03680 0.00649 -726.82869 -1094.38679 352.34612 0.00474 0.00000 0.00000 0.00000 - C 1.15330 2.50732 10.24994 -0.00423 0.02804 0.01193 243.87727 525.44373 398.23213 0.01765 0.00000 0.00000 0.00000 - C 3.95900 2.54371 10.24471 0.06332 -0.01293 -0.00959 -400.40536 -457.76483 -1033.40570 0.01777 0.00000 0.00000 0.00000 - C 1.82727 3.73993 10.25725 0.03381 0.02153 -0.00143 151.81195 583.04447 1005.86315 -0.00754 0.00000 0.00000 0.00000 - C 3.28509 3.74017 10.22948 -0.05260 0.01691 0.00125 384.15891 -596.69054 -489.03945 0.01478 0.00000 0.00000 0.00000 - C 3.08303 -0.08221 -0.16184 -0.00047 0.00823 -0.01438 251.69277 413.30458 -144.54277 -0.00313 0.00000 0.00000 0.00000 - C 5.91421 -0.02747 -0.18441 0.04381 0.00157 -0.00072 -289.75330 372.24888 -1389.46946 0.02210 0.00000 0.00000 0.00000 - C 3.77324 1.19032 -0.13187 0.05954 -0.05650 0.00166 -226.93092 -314.95201 224.89519 0.00515 0.00000 0.00000 0.00000 - C 5.24804 1.16960 -0.04421 -0.03954 0.05301 -0.02110 -483.17236 499.03147 22.56911 -0.02384 0.00000 0.00000 0.00000 - C 5.45425 0.06078 10.26298 -0.04288 0.00329 -0.01666 427.17200 471.61401 299.82325 -0.00851 0.00000 0.00000 0.00000 - C -0.26766 0.09370 10.16328 0.03854 -0.01514 0.01765 -127.30388 -338.01692 704.66233 0.00981 0.00000 0.00000 0.00000 - C 6.15626 1.30705 10.27360 -0.00862 -0.00485 -0.01251 -57.75328 822.74466 -202.12367 -0.01784 0.00000 0.00000 0.00000 - C 7.61863 1.31027 10.22606 -0.07438 0.01769 0.00606 594.65171 -37.22162 146.85402 0.01751 0.00000 0.00000 0.00000 - C 3.13773 2.37825 -0.28505 -0.05424 0.01553 0.01219 -582.06340 652.00864 -164.24192 0.01278 0.00000 0.00000 0.00000 - C 5.95560 2.46276 -0.12156 -0.01337 -0.04961 -0.00753 12.09240 196.63922 -238.82234 0.00025 0.00000 0.00000 0.00000 - C 3.80352 3.61043 -0.20611 0.02825 0.02507 -0.00359 511.74251 -205.29634 -661.44102 -0.01178 0.00000 0.00000 0.00000 - C 5.26380 3.68081 -0.23991 -0.05364 -0.03500 0.02224 -500.76268 150.49669 494.32208 0.00149 0.00000 0.00000 0.00000 - C 5.39926 2.53117 10.21493 0.01443 -0.01163 0.00604 469.59793 47.52306 566.42462 -0.01293 0.00000 0.00000 0.00000 - C -0.26056 2.54428 10.28984 0.01077 0.01237 -0.02156 -300.20750 -299.74122 -611.62241 -0.00320 0.00000 0.00000 0.00000 - C 6.13191 3.73984 10.18093 -0.00196 0.01973 0.00627 402.99431 53.18963 -658.03024 0.02136 0.00000 0.00000 0.00000 - C 7.54529 3.79450 10.15716 0.00856 -0.03436 0.01398 332.52682 -305.21899 738.09269 -0.01352 0.00000 0.00000 0.00000 -32 -time= 271.000 (fs) Energy= -186.53776 (Hartree) Temperature= 388.596 (Given Temp.= 828.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.35124 -0.05539 -0.28716 -0.00425 -0.04048 0.00998 -104.23293 -800.22443 555.53644 -0.00088 0.00000 0.00000 0.00000 - C 1.66701 -0.10949 -0.28902 -0.00004 -0.00565 -0.00159 -264.43261 -104.51328 805.76705 -0.00738 0.00000 0.00000 0.00000 - C -0.47088 1.11131 -0.31758 0.00964 0.06289 0.01006 -337.78986 260.24724 -644.96805 0.00835 0.00000 0.00000 0.00000 - C 0.95535 1.13647 -0.34533 0.00383 -0.03632 0.00719 -372.51778 -1315.22666 -306.20812 0.00042 0.00000 0.00000 0.00000 - C 1.17248 0.09137 10.29011 -0.00849 -0.01678 -0.01128 114.17480 399.35783 -420.10128 -0.01218 0.00000 0.00000 0.00000 - C 3.95368 0.03235 10.19296 0.06948 0.04285 0.00890 198.52211 411.84390 458.53086 -0.02029 0.00000 0.00000 0.00000 - C 1.89703 1.31901 10.30496 -0.00808 -0.01688 -0.01732 205.72493 -435.19672 -62.39908 -0.00292 0.00000 0.00000 0.00000 - C 3.32278 1.32411 10.18059 -0.04410 -0.04828 0.02010 645.40712 -819.85047 -218.71472 0.00613 0.00000 0.00000 0.00000 - C 7.34654 2.38481 -0.19647 0.02816 0.00559 -0.00974 -131.09462 -83.04806 355.12883 -0.00160 0.00000 0.00000 0.00000 - C 1.67969 2.32333 -0.32067 0.01236 0.02661 -0.00275 246.90224 109.81840 -131.12595 -0.00051 0.00000 0.00000 0.00000 - C -0.42819 3.61643 -0.24828 -0.03577 -0.01723 -0.01186 -134.56577 1040.45599 280.30145 -0.00681 0.00000 0.00000 0.00000 - C 0.96558 3.53574 -0.32870 0.01502 0.04729 0.00642 -714.28526 -970.85366 389.37927 0.00597 0.00000 0.00000 0.00000 - C 1.15563 2.51389 10.25453 -0.00359 0.02090 0.01115 232.97142 657.75919 459.37570 0.01289 0.00000 0.00000 0.00000 - C 3.95753 2.53846 10.23368 0.06855 -0.01066 -0.00684 -146.20533 -524.85712 -1102.71378 0.01638 0.00000 0.00000 0.00000 - C 1.83025 3.74683 10.26753 0.03329 0.01539 -0.00496 297.80708 689.67557 1028.07674 -0.00571 0.00000 0.00000 0.00000 - C 3.28683 3.73474 10.22450 -0.05115 0.02431 0.00314 174.41266 -542.56914 -497.60706 0.01214 0.00000 0.00000 0.00000 - C 3.08560 -0.07762 -0.16393 -0.00268 0.00085 -0.01367 256.76001 459.38630 -208.94194 -0.00362 0.00000 0.00000 0.00000 - C 5.91307 -0.02358 -0.19873 0.03788 -0.00116 0.00489 -114.22376 389.26851 -1431.56739 0.01771 0.00000 0.00000 0.00000 - C 3.77340 1.18472 -0.12949 0.05161 -0.03929 -0.00074 16.31592 -560.68625 238.09961 0.00500 0.00000 0.00000 0.00000 - C 5.24142 1.17695 -0.04487 -0.03170 0.04384 -0.02318 -662.55202 735.29916 -65.34206 -0.02266 0.00000 0.00000 0.00000 - C 5.45685 0.06577 10.26537 -0.04237 0.00075 -0.01804 259.36318 498.64025 238.34898 -0.01090 0.00000 0.00000 0.00000 - C -0.26735 0.08959 10.17127 0.03911 -0.01084 0.01626 30.66224 -410.99252 798.41236 0.00728 0.00000 0.00000 0.00000 - C 6.15530 1.31531 10.27099 -0.00344 -0.01234 -0.01025 -95.53823 825.50597 -260.30723 -0.01526 0.00000 0.00000 0.00000 - C 7.62163 1.31062 10.22783 -0.07744 0.01340 0.00472 299.48725 35.87247 176.32493 0.01648 0.00000 0.00000 0.00000 - C 3.12947 2.38560 -0.28622 -0.04239 0.00243 0.01355 -825.83926 735.41461 -117.79704 0.01013 0.00000 0.00000 0.00000 - C 5.95516 2.46270 -0.12433 -0.01615 -0.04662 -0.00561 -43.63433 -5.83107 -277.17405 0.00121 0.00000 0.00000 0.00000 - C 3.80997 3.60937 -0.21306 0.01680 0.02901 -0.00104 644.55037 -105.95150 -695.14546 -0.00917 0.00000 0.00000 0.00000 - C 5.25640 3.68089 -0.23389 -0.04215 -0.03178 0.01837 -739.73369 7.94902 601.39856 0.00385 0.00000 0.00000 0.00000 - C 5.40469 2.53117 10.22100 0.00794 -0.00688 0.00166 543.27330 0.09245 607.58400 -0.01172 0.00000 0.00000 0.00000 - C -0.26319 2.54171 10.28265 0.01943 0.01414 -0.01776 -263.49461 -256.32753 -719.24047 -0.00001 0.00000 0.00000 0.00000 - C 6.13598 3.74122 10.17443 -0.00414 0.02160 0.01011 406.08521 137.38467 -650.30095 0.01872 0.00000 0.00000 0.00000 - C 7.54906 3.78992 10.16534 0.00492 -0.03073 0.01081 377.72023 -457.84311 817.38985 -0.01104 0.00000 0.00000 0.00000 -32 -time= 272.000 (fs) Energy= -186.54482 (Hartree) Temperature= 462.710 (Given Temp.= 827.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.34998 -0.06536 -0.28101 -0.00479 -0.02014 0.00606 -125.48537 -996.22161 615.36168 0.00175 0.00000 0.00000 0.00000 - C 1.66428 -0.11081 -0.28077 0.00202 -0.01204 -0.00408 -273.17930 -131.63270 825.09640 -0.00738 0.00000 0.00000 0.00000 - C -0.47396 1.11664 -0.32382 0.00834 0.04978 0.01233 -308.22654 532.93628 -623.70474 0.00555 0.00000 0.00000 0.00000 - C 0.95166 1.12136 -0.34819 0.00812 -0.01747 0.00827 -368.51183 -1510.44318 -286.00562 0.00009 0.00000 0.00000 0.00000 - C 1.17330 0.09479 10.28530 -0.00906 -0.01838 -0.00768 82.20912 341.78819 -481.17882 -0.00769 0.00000 0.00000 0.00000 - C 3.95865 0.03841 10.19807 0.06787 0.02711 0.00719 496.87128 605.24656 510.70454 -0.01787 0.00000 0.00000 0.00000 - C 1.89882 1.31381 10.30359 -0.00899 -0.00619 -0.01762 178.41461 -520.19119 -137.26636 -0.00538 0.00000 0.00000 0.00000 - C 3.32759 1.31362 10.17918 -0.04798 -0.03750 0.02011 481.02467 -1049.27110 -141.42239 0.00996 0.00000 0.00000 0.00000 - C 7.34637 2.38419 -0.19321 0.02624 0.00922 -0.01192 -17.02457 -62.24276 325.61931 -0.00400 0.00000 0.00000 0.00000 - C 1.68276 2.32559 -0.32214 0.00075 0.01507 -0.00264 306.80734 225.18926 -147.03611 -0.00057 0.00000 0.00000 0.00000 - C -0.43108 3.62645 -0.24589 -0.03542 -0.03261 -0.01042 -289.24908 1001.78915 239.45479 -0.00349 0.00000 0.00000 0.00000 - C 0.95883 3.52771 -0.32441 0.02065 0.05575 0.00631 -674.32652 -803.59528 428.89824 0.00660 0.00000 0.00000 0.00000 - C 1.15788 2.52156 10.25974 -0.00203 0.01266 0.00995 225.44049 766.87823 521.00468 0.00739 0.00000 0.00000 0.00000 - C 3.95890 2.53260 10.22201 0.06827 -0.00788 -0.00388 137.05592 -586.65852 -1167.25244 0.01355 0.00000 0.00000 0.00000 - C 1.83472 3.75460 10.27793 0.03097 0.00837 -0.00847 447.30969 776.69953 1040.46990 -0.00313 0.00000 0.00000 0.00000 - C 3.28648 3.73016 10.21949 -0.04432 0.03020 0.00498 -34.86734 -457.98301 -500.64084 0.00850 0.00000 0.00000 0.00000 - C 3.08814 -0.07284 -0.16666 -0.00420 -0.00695 -0.01279 253.78613 477.84884 -273.23504 -0.00416 0.00000 0.00000 0.00000 - C 5.91348 -0.01961 -0.21330 0.02891 -0.00472 0.01087 41.21269 397.01744 -1457.50754 0.01185 0.00000 0.00000 0.00000 - C 3.77574 1.17728 -0.12706 0.04016 -0.01915 -0.00350 233.66754 -743.91320 242.62920 0.00491 0.00000 0.00000 0.00000 - C 5.23324 1.18638 -0.04652 -0.02071 0.03089 -0.02523 -817.23774 943.30920 -164.93391 -0.02025 0.00000 0.00000 0.00000 - C 5.45774 0.07095 10.26707 -0.03962 -0.00154 -0.01920 89.73335 517.97153 170.17285 -0.01299 0.00000 0.00000 0.00000 - C -0.26539 0.08490 10.18019 0.03638 -0.00534 0.01461 195.97916 -469.84049 892.50518 0.00400 0.00000 0.00000 0.00000 - C 6.15417 1.32331 10.26787 0.00131 -0.01998 -0.00783 -113.11525 800.42035 -311.90857 -0.01175 0.00000 0.00000 0.00000 - C 7.62147 1.31156 10.22984 -0.07614 0.00742 0.00325 -16.17229 93.32615 201.77903 0.01438 0.00000 0.00000 0.00000 - C 3.11917 2.39329 -0.28687 -0.02696 -0.01043 0.01502 -1030.71529 769.44700 -64.75190 0.00673 0.00000 0.00000 0.00000 - C 5.95403 2.46068 -0.12743 -0.01849 -0.04125 -0.00364 -112.89986 -201.89886 -309.80579 0.00189 0.00000 0.00000 0.00000 - C 3.81733 3.60949 -0.22028 0.00196 0.03061 0.00153 736.01269 12.52205 -722.12705 -0.00584 0.00000 0.00000 0.00000 - C 5.24700 3.67964 -0.22692 -0.02636 -0.02659 0.01411 -940.82208 -125.31882 697.95898 0.00632 0.00000 0.00000 0.00000 - C 5.41063 2.53088 10.22734 0.00159 -0.00095 -0.00297 594.23567 -28.80253 634.15971 -0.00957 0.00000 0.00000 0.00000 - C -0.26510 2.53966 10.27448 0.02662 0.01443 -0.01354 -190.39893 -205.21546 -817.25095 0.00364 0.00000 0.00000 0.00000 - C 6.13999 3.74354 10.16814 -0.00626 0.02231 0.01399 401.84807 232.61111 -628.97547 0.01498 0.00000 0.00000 0.00000 - C 7.55317 3.78391 10.17423 0.00124 -0.02462 0.00739 410.62357 -601.77216 889.18905 -0.00802 0.00000 0.00000 0.00000 -32 -time= 273.000 (fs) Energy= -186.54985 (Hartree) Temperature= 539.967 (Given Temp.= 826.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.34848 -0.07653 -0.27438 -0.00584 0.00327 0.00186 -150.16842 -1116.90641 662.95050 0.00439 0.00000 0.00000 0.00000 - C 1.66153 -0.11268 -0.27239 0.00449 -0.01783 -0.00647 -274.52810 -187.06738 837.55656 -0.00695 0.00000 0.00000 0.00000 - C -0.47681 1.12425 -0.32976 0.00747 0.03323 0.01458 -284.23484 761.63999 -594.35136 0.00214 0.00000 0.00000 0.00000 - C 0.94819 1.10498 -0.35081 0.01117 0.00295 0.00917 -347.61844 -1638.38167 -261.57738 0.00007 0.00000 0.00000 0.00000 - C 1.17377 0.09756 10.27999 -0.00899 -0.01918 -0.00391 47.02983 276.73145 -530.91590 -0.00250 0.00000 0.00000 0.00000 - C 3.96666 0.04582 10.20366 0.06262 0.00888 0.00527 800.41273 741.15365 559.28876 -0.01438 0.00000 0.00000 0.00000 - C 1.90029 1.30816 10.30143 -0.01019 0.00460 -0.01747 147.00502 -565.01436 -216.45327 -0.00781 0.00000 0.00000 0.00000 - C 3.33056 1.30117 10.17856 -0.04860 -0.02244 0.01969 296.39317 -1244.90609 -61.92870 0.01386 0.00000 0.00000 0.00000 - C 7.34730 2.38393 -0.19034 0.02187 0.01220 -0.01381 92.78899 -25.68097 287.09161 -0.00617 0.00000 0.00000 0.00000 - C 1.68597 2.32855 -0.32378 -0.01158 0.00389 -0.00238 320.98896 296.73304 -163.52616 -0.00038 0.00000 0.00000 0.00000 - C -0.43557 3.63545 -0.24385 -0.03159 -0.04739 -0.00894 -448.75066 900.61323 204.15890 0.00035 0.00000 0.00000 0.00000 - C 0.95272 3.52173 -0.31970 0.02448 0.06168 0.00611 -611.70469 -597.91653 470.82232 0.00639 0.00000 0.00000 0.00000 - C 1.16013 2.53004 10.26555 0.00023 0.00384 0.00828 224.99653 847.77208 581.56923 0.00150 0.00000 0.00000 0.00000 - C 3.96320 2.52619 10.20975 0.06258 -0.00454 -0.00062 429.34977 -640.96613 -1225.69366 0.00933 0.00000 0.00000 0.00000 - C 1.84066 3.76300 10.28835 0.02678 0.00086 -0.01187 593.78746 839.90468 1042.23880 -0.00001 0.00000 0.00000 0.00000 - C 3.28426 3.72669 10.21452 -0.03255 0.03366 0.00677 -222.66734 -347.36141 -497.77467 0.00412 0.00000 0.00000 0.00000 - C 3.09059 -0.06818 -0.17003 -0.00513 -0.01459 -0.01175 245.25262 465.81241 -336.96298 -0.00482 0.00000 0.00000 0.00000 - C 5.91512 -0.01569 -0.22794 0.01793 -0.00887 0.01712 164.36519 391.43272 -1464.34133 0.00484 0.00000 0.00000 0.00000 - C 3.77985 1.16876 -0.12469 0.02607 0.00167 -0.00637 411.09367 -851.30827 236.56765 0.00500 0.00000 0.00000 0.00000 - C 5.22390 1.19746 -0.04929 -0.00728 0.01520 -0.02714 -933.86803 1107.29877 -277.14409 -0.01669 0.00000 0.00000 0.00000 - C 5.45700 0.07625 10.26802 -0.03454 -0.00365 -0.02000 -73.81298 530.11860 95.43076 -0.01465 0.00000 0.00000 0.00000 - C -0.26183 0.07980 10.19005 0.03055 0.00078 0.01269 356.14231 -509.24703 986.09450 0.00021 0.00000 0.00000 0.00000 - C 6.15305 1.33076 10.26431 0.00537 -0.02747 -0.00530 -111.66608 745.12834 -356.18905 -0.00747 0.00000 0.00000 0.00000 - C 7.61810 1.31284 10.23207 -0.07041 0.00057 0.00173 -337.22125 127.88923 222.63690 0.01130 0.00000 0.00000 0.00000 - C 3.10735 2.40083 -0.28691 -0.00909 -0.02148 0.01635 -1181.32357 753.24115 -3.91899 0.00294 0.00000 0.00000 0.00000 - C 5.95209 2.45685 -0.13079 -0.01999 -0.03367 -0.00175 -194.82072 -382.78526 -336.36227 0.00215 0.00000 0.00000 0.00000 - C 3.82503 3.61091 -0.22770 -0.01570 0.02973 0.00400 770.76183 141.80630 -741.77064 -0.00205 0.00000 0.00000 0.00000 - C 5.23614 3.67722 -0.21909 -0.00707 -0.01997 0.00953 -1085.66856 -241.74722 782.40907 0.00877 0.00000 0.00000 0.00000 - C 5.41686 2.53054 10.23379 -0.00427 0.00571 -0.00773 622.32126 -33.86813 644.42646 -0.00663 0.00000 0.00000 0.00000 - C -0.26595 2.53814 10.26544 0.03185 0.01294 -0.00900 -85.22164 -151.90413 -903.75856 0.00743 0.00000 0.00000 0.00000 - C 6.14389 3.74689 10.16221 -0.00822 0.02169 0.01782 389.94873 334.87134 -592.82162 0.01033 0.00000 0.00000 0.00000 - C 7.55748 3.77664 10.18375 -0.00224 -0.01623 0.00387 430.63725 -727.08597 952.24859 -0.00463 0.00000 0.00000 0.00000 -32 -time= 274.000 (fs) Energy= -186.55082 (Hartree) Temperature= 604.868 (Given Temp.= 825.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.34668 -0.08799 -0.26741 -0.00780 0.02772 -0.00244 -180.66166 -1146.59155 696.55259 0.00696 0.00000 0.00000 0.00000 - C 1.65887 -0.11538 -0.26397 0.00727 -0.02251 -0.00866 -266.32740 -269.50280 842.85057 -0.00609 0.00000 0.00000 0.00000 - C -0.47944 1.13357 -0.33532 0.00758 0.01478 0.01679 -263.83137 931.34360 -556.04966 -0.00143 0.00000 0.00000 0.00000 - C 0.94505 1.08808 -0.35314 0.01265 0.02348 0.00985 -314.08873 -1689.71622 -233.14940 0.00027 0.00000 0.00000 0.00000 - C 1.17388 0.09962 10.27431 -0.00818 -0.01915 -0.00008 10.94889 206.63601 -568.11728 0.00306 0.00000 0.00000 0.00000 - C 3.97761 0.05389 10.20969 0.05366 -0.01025 0.00315 1095.46914 807.42313 603.23464 -0.00986 0.00000 0.00000 0.00000 - C 1.90138 1.30248 10.29844 -0.01151 0.01484 -0.01684 109.74770 -567.62290 -298.56996 -0.01009 0.00000 0.00000 0.00000 - C 3.33159 1.28729 10.17874 -0.04612 -0.00420 0.01878 103.04969 -1387.95980 18.62818 0.01747 0.00000 0.00000 0.00000 - C 7.34918 2.38418 -0.18794 0.01528 0.01437 -0.01539 188.56132 24.73843 240.00159 -0.00799 0.00000 0.00000 0.00000 - C 1.68882 2.33180 -0.32558 -0.02387 -0.00607 -0.00200 284.64967 324.68696 -179.97864 -0.00005 0.00000 0.00000 0.00000 - C -0.44157 3.64281 -0.24210 -0.02450 -0.06063 -0.00746 -599.37859 735.89512 174.38775 0.00437 0.00000 0.00000 0.00000 - C 0.94739 3.51811 -0.31456 0.02641 0.06466 0.00579 -532.35137 -361.20853 514.83712 0.00531 0.00000 0.00000 0.00000 - C 1.16248 2.53901 10.27195 0.00296 -0.00511 0.00619 234.68999 896.94310 639.05805 -0.00437 0.00000 0.00000 0.00000 - C 3.97030 2.51934 10.19699 0.05199 -0.00075 0.00295 709.81463 -685.04679 -1276.05887 0.00396 0.00000 0.00000 0.00000 - C 1.84796 3.77176 10.29868 0.02074 -0.00673 -0.01505 729.74122 876.21417 1032.71982 0.00341 0.00000 0.00000 0.00000 - C 3.28057 3.72450 10.20963 -0.01661 0.03439 0.00842 -368.56011 -219.01400 -488.66714 -0.00067 0.00000 0.00000 0.00000 - C 3.09292 -0.06396 -0.17403 -0.00570 -0.02158 -0.01056 233.15427 422.42986 -399.63828 -0.00559 0.00000 0.00000 0.00000 - C 5.91758 -0.01200 -0.24244 0.00605 -0.01326 0.02344 246.30788 369.26819 -1449.22009 -0.00294 0.00000 0.00000 0.00000 - C 3.78522 1.15999 -0.12251 0.01025 0.02133 -0.00910 536.94403 -877.41818 218.86807 0.00526 0.00000 0.00000 0.00000 - C 5.21390 1.20960 -0.05331 0.00757 -0.00212 -0.02869 -1000.91956 1214.44473 -402.35745 -0.01209 0.00000 0.00000 0.00000 - C 5.45478 0.08160 10.26817 -0.02703 -0.00553 -0.02043 -222.27781 535.35126 14.79007 -0.01568 0.00000 0.00000 0.00000 - C -0.25684 0.07455 10.20083 0.02198 0.00685 0.01051 498.74800 -525.78571 1077.92136 -0.00375 0.00000 0.00000 0.00000 - C 6.15212 1.33734 10.26039 0.00831 -0.03411 -0.00274 -93.40107 658.35006 -392.41335 -0.00272 0.00000 0.00000 0.00000 - C 7.61162 1.31419 10.23446 -0.06031 -0.00621 0.00024 -647.13114 135.27871 238.54462 0.00746 0.00000 0.00000 0.00000 - C 3.09470 2.40775 -0.28626 0.00993 -0.02992 0.01733 -1265.64139 692.01645 64.79788 -0.00085 0.00000 0.00000 0.00000 - C 5.94922 2.45146 -0.13436 -0.02021 -0.02414 0.00011 -286.67034 -539.59568 -356.88947 0.00192 0.00000 0.00000 0.00000 - C 3.83238 3.61364 -0.23523 -0.03504 0.02658 0.00630 734.54754 272.63407 -753.80461 0.00194 0.00000 0.00000 0.00000 - C 5.22456 3.67387 -0.21056 0.01426 -0.01272 0.00472 -1157.72007 -335.31790 852.99410 0.01100 0.00000 0.00000 0.00000 - C 5.42314 2.53043 10.24016 -0.00939 0.01255 -0.01250 628.51610 -11.12063 636.88405 -0.00316 0.00000 0.00000 0.00000 - C -0.26549 2.53711 10.25567 0.03473 0.00962 -0.00428 45.67834 -103.29551 -976.92379 0.01097 0.00000 0.00000 0.00000 - C 6.14760 3.75128 10.15680 -0.00995 0.01977 0.02152 370.44053 439.31806 -540.80348 0.00503 0.00000 0.00000 0.00000 - C 7.56186 3.76840 10.19381 -0.00538 -0.00594 0.00034 437.95168 -823.77573 1005.57098 -0.00103 0.00000 0.00000 0.00000 -32 -time= 275.000 (fs) Energy= -186.54666 (Hartree) Temperature= 645.298 (Given Temp.= 824.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.34447 -0.09876 -0.26026 -0.01044 0.05088 -0.00672 -221.00214 -1076.83046 714.91546 0.00928 0.00000 0.00000 0.00000 - C 1.65641 -0.11913 -0.25556 0.01018 -0.02548 -0.01064 -246.63305 -375.57992 840.99623 -0.00481 0.00000 0.00000 0.00000 - C -0.48187 1.14389 -0.34040 0.00885 -0.00405 0.01878 -242.69903 1032.05998 -508.12986 -0.00469 0.00000 0.00000 0.00000 - C 0.94231 1.07148 -0.35515 0.01262 0.04295 0.01031 -273.66383 -1660.24320 -201.21582 0.00048 0.00000 0.00000 0.00000 - C 1.17365 0.10097 10.26839 -0.00659 -0.01827 0.00379 -23.12481 134.34358 -591.86738 0.00859 0.00000 0.00000 0.00000 - C 3.99128 0.06187 10.21610 0.04085 -0.02846 0.00085 1367.03261 797.42357 641.32840 -0.00455 0.00000 0.00000 0.00000 - C 1.90204 1.29720 10.29462 -0.01273 0.02387 -0.01576 65.69383 -528.37115 -381.95574 -0.01207 0.00000 0.00000 0.00000 - C 3.33071 1.27266 10.17973 -0.04068 0.01551 0.01732 -87.30325 -1462.84242 98.61242 0.02037 0.00000 0.00000 0.00000 - C 7.35179 2.38504 -0.18609 0.00696 0.01552 -0.01658 260.81660 86.39076 184.93511 -0.00930 0.00000 0.00000 0.00000 - C 1.69077 2.33493 -0.32754 -0.03528 -0.01429 -0.00147 195.63819 312.43515 -195.85359 0.00022 0.00000 0.00000 0.00000 - C -0.44884 3.64791 -0.24060 -0.01498 -0.07113 -0.00605 -727.45670 510.35881 150.04574 0.00817 0.00000 0.00000 0.00000 - C 0.94296 3.51708 -0.30895 0.02650 0.06436 0.00532 -442.84946 -103.22536 560.46663 0.00356 0.00000 0.00000 0.00000 - C 1.16505 2.54813 10.27886 0.00588 -0.01372 0.00370 256.85018 912.33859 691.46516 -0.00984 0.00000 0.00000 0.00000 - C 3.97988 2.51217 10.18383 0.03751 0.00343 0.00683 958.43537 -716.41857 -1316.20394 -0.00208 0.00000 0.00000 0.00000 - C 1.85643 3.78060 10.30880 0.01304 -0.01398 -0.01795 847.29134 883.90771 1011.74034 0.00693 0.00000 0.00000 0.00000 - C 3.27603 3.72367 10.20490 0.00243 0.03241 0.00981 -453.82029 -82.92573 -473.29731 -0.00559 0.00000 0.00000 0.00000 - C 3.09511 -0.06047 -0.17863 -0.00612 -0.02724 -0.00928 218.69683 348.74785 -460.69772 -0.00641 0.00000 0.00000 0.00000 - C 5.92040 -0.00871 -0.25654 -0.00557 -0.01753 0.02969 281.97247 328.53946 -1410.04434 -0.01093 0.00000 0.00000 0.00000 - C 3.79124 1.15175 -0.12061 -0.00639 0.03833 -0.01154 602.30576 -823.56878 189.44289 0.00553 0.00000 0.00000 0.00000 - C 5.20379 1.22215 -0.05871 0.02259 -0.01996 -0.02976 -1010.18991 1255.51044 -540.00974 -0.00665 0.00000 0.00000 0.00000 - C 5.45133 0.08694 10.26746 -0.01697 -0.00725 -0.02045 -345.48345 534.07270 -70.84758 -0.01581 0.00000 0.00000 0.00000 - C -0.25072 0.06936 10.21250 0.01122 0.01227 0.00810 612.01481 -518.55468 1166.65026 -0.00756 0.00000 0.00000 0.00000 - C 6.15150 1.34276 10.25619 0.00978 -0.03934 -0.00023 -62.18855 541.52332 -420.15072 0.00219 0.00000 0.00000 0.00000 - C 7.60234 1.31534 10.23695 -0.04616 -0.01217 -0.00121 -928.28619 114.63715 249.35334 0.00314 0.00000 0.00000 0.00000 - C 3.08194 2.41369 -0.28486 0.02856 -0.03549 0.01782 -1275.88233 594.28394 140.56270 -0.00430 0.00000 0.00000 0.00000 - C 5.94538 2.44482 -0.13807 -0.01885 -0.01298 0.00187 -383.77226 -663.68515 -371.15276 0.00126 0.00000 0.00000 0.00000 - C 3.83855 3.61760 -0.24282 -0.05420 0.02156 0.00834 616.93139 396.00726 -758.28419 0.00592 0.00000 0.00000 0.00000 - C 5.21311 3.66984 -0.20148 0.03567 -0.00546 -0.00022 -1145.22265 -402.78570 907.99926 0.01266 0.00000 0.00000 0.00000 - C 5.42929 2.53085 10.24626 -0.01341 0.01880 -0.01711 614.79355 41.36877 610.34904 0.00048 0.00000 0.00000 0.00000 - C -0.26355 2.53644 10.24532 0.03511 0.00472 0.00053 194.12085 -66.95129 -1035.25866 0.01388 0.00000 0.00000 0.00000 - C 6.15103 3.75669 10.15208 -0.01128 0.01658 0.02500 343.69326 540.81507 -472.30574 -0.00062 0.00000 0.00000 0.00000 - C 7.56619 3.75957 10.20429 -0.00806 0.00560 -0.00306 433.29085 -882.78167 1048.41209 0.00256 0.00000 0.00000 0.00000 -32 -time= 276.000 (fs) Energy= -186.53771 (Hartree) Temperature= 656.397 (Given Temp.= 823.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.34172 -0.10784 -0.25309 -0.01312 0.07050 -0.01078 -274.60097 -908.28709 717.31583 0.01113 0.00000 0.00000 0.00000 - C 1.65426 -0.12413 -0.24723 0.01291 -0.02594 -0.01241 -214.24808 -499.38078 832.26421 -0.00317 0.00000 0.00000 0.00000 - C -0.48403 1.15448 -0.34491 0.01106 -0.02206 0.02058 -215.77039 1059.38225 -450.70186 -0.00729 0.00000 0.00000 0.00000 - C 0.93999 1.05598 -0.35682 0.01146 0.06029 0.01063 -232.17214 -1550.32109 -166.32857 0.00050 0.00000 0.00000 0.00000 - C 1.17313 0.10160 10.26238 -0.00417 -0.01656 0.00760 -51.95142 62.97356 -601.33995 0.01368 0.00000 0.00000 0.00000 - C 4.00727 0.06898 10.22283 0.02388 -0.04399 -0.00165 1598.43933 711.57842 672.52144 0.00117 0.00000 0.00000 0.00000 - C 1.90219 1.29270 10.28997 -0.01365 0.03131 -0.01423 14.73692 -450.31100 -464.96346 -0.01358 0.00000 0.00000 0.00000 - C 3.32808 1.25806 10.18149 -0.03250 0.03457 0.01537 -262.89276 -1460.33514 175.98917 0.02212 0.00000 0.00000 0.00000 - C 7.35480 2.38660 -0.18487 -0.00247 0.01540 -0.01745 301.45209 155.67870 122.86394 -0.00991 0.00000 0.00000 0.00000 - C 1.69132 2.33758 -0.32964 -0.04484 -0.02049 -0.00076 55.04020 265.53341 -210.50489 0.00024 0.00000 0.00000 0.00000 - C -0.45706 3.65023 -0.23929 -0.00427 -0.07725 -0.00473 -822.04872 231.93229 130.95704 0.01136 0.00000 0.00000 0.00000 - C 0.93946 3.51872 -0.30288 0.02494 0.06043 0.00466 -349.98678 164.17030 607.07464 0.00152 0.00000 0.00000 0.00000 - C 1.16797 2.55707 10.28623 0.00869 -0.02168 0.00085 292.74610 893.66682 736.86390 -0.01459 0.00000 0.00000 0.00000 - C 3.99146 2.50485 10.17039 0.02035 0.00779 0.01096 1158.11676 -732.79013 -1344.02078 -0.00814 0.00000 0.00000 0.00000 - C 1.86582 3.78923 10.31859 0.00404 -0.02055 -0.02045 938.82939 862.92277 979.48142 0.01030 0.00000 0.00000 0.00000 - C 3.27140 3.72417 10.20037 0.02311 0.02830 0.01094 -463.09421 50.40154 -452.25225 -0.01031 0.00000 0.00000 0.00000 - C 3.09713 -0.05798 -0.18383 -0.00660 -0.03106 -0.00785 202.27355 248.71294 -519.73643 -0.00715 0.00000 0.00000 0.00000 - C 5.92311 -0.00603 -0.26999 -0.01599 -0.02137 0.03557 270.57366 268.65762 -1345.39126 -0.01848 0.00000 0.00000 0.00000 - C 3.79725 1.14478 -0.11912 -0.02282 0.05180 -0.01364 601.22944 -697.14681 148.84382 0.00561 0.00000 0.00000 0.00000 - C 5.19421 1.23441 -0.06560 0.03634 -0.03741 -0.03027 -958.28573 1225.26034 -688.94593 -0.00062 0.00000 0.00000 0.00000 - C 5.44701 0.09221 10.26586 -0.00438 -0.00888 -0.02001 -432.04662 526.47062 -160.29397 -0.01474 0.00000 0.00000 0.00000 - C -0.24387 0.06447 10.22501 -0.00095 0.01659 0.00549 685.73712 -489.06537 1251.11452 -0.01090 0.00000 0.00000 0.00000 - C 6.15126 1.34675 10.25179 0.00935 -0.04236 0.00215 -23.57953 398.70170 -439.22096 0.00692 0.00000 0.00000 0.00000 - C 7.59071 1.31602 10.23950 -0.02852 -0.01673 -0.00257 -1163.23864 68.16546 254.99789 -0.00130 0.00000 0.00000 0.00000 - C 3.06984 2.41839 -0.28264 0.04518 -0.03853 0.01773 -1210.19132 469.99150 221.87558 -0.00715 0.00000 0.00000 0.00000 - C 5.94058 2.43735 -0.14186 -0.01571 -0.00064 0.00350 -479.91113 -747.10381 -379.22974 0.00034 0.00000 0.00000 0.00000 - C 3.84269 3.62264 -0.25037 -0.07069 0.01510 0.01027 414.56303 504.10099 -755.72267 0.00969 0.00000 0.00000 0.00000 - C 5.20267 3.66541 -0.19202 0.05471 0.00124 -0.00517 -1043.87045 -443.18230 946.15382 0.01337 0.00000 0.00000 0.00000 - C 5.43514 2.53207 10.25190 -0.01604 0.02370 -0.02148 584.64231 122.54747 564.37740 0.00389 0.00000 0.00000 0.00000 - C -0.26005 2.53594 10.23454 0.03289 -0.00121 0.00537 350.74550 -49.90383 -1077.62250 0.01583 0.00000 0.00000 0.00000 - C 6.15414 3.76303 10.14821 -0.01208 0.01229 0.02806 310.85507 634.11231 -387.06188 -0.00629 0.00000 0.00000 0.00000 - C 7.57037 3.75060 10.21510 -0.01012 0.01754 -0.00623 417.90839 -897.13363 1080.64244 0.00595 0.00000 0.00000 0.00000 -32 -time= 277.000 (fs) Energy= -186.52551 (Hartree) Temperature= 642.145 (Given Temp.= 822.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.33830 -0.11435 -0.24605 -0.01475 0.08443 -0.01446 -342.39068 -650.98804 703.88828 0.01223 0.00000 0.00000 0.00000 - C 1.65257 -0.13044 -0.23906 0.01516 -0.02328 -0.01401 -169.28134 -631.44867 817.11649 -0.00130 0.00000 0.00000 0.00000 - C -0.48582 1.16462 -0.34875 0.01362 -0.03814 0.02208 -178.70229 1013.60207 -383.91906 -0.00902 0.00000 0.00000 0.00000 - C 0.93805 1.04233 -0.35810 0.00979 0.07451 0.01086 -194.12981 -1364.97341 -128.84152 0.00017 0.00000 0.00000 0.00000 - C 1.17241 0.10155 10.25641 -0.00113 -0.01413 0.01127 -71.90659 -4.22725 -596.17884 0.01797 0.00000 0.00000 0.00000 - C 4.02498 0.07456 10.22979 0.00265 -0.05523 -0.00418 1771.02785 557.51136 695.70101 0.00685 0.00000 0.00000 0.00000 - C 1.90176 1.28931 10.28451 -0.01418 0.03676 -0.01232 -42.31524 -338.16274 -545.95725 -0.01451 0.00000 0.00000 0.00000 - C 3.32396 1.24426 10.18398 -0.02186 0.05091 0.01299 -412.04654 -1379.64975 248.85139 0.02245 0.00000 0.00000 0.00000 - C 7.35785 2.38888 -0.18432 -0.01232 0.01358 -0.01803 304.50611 227.73359 54.59432 -0.00969 0.00000 0.00000 0.00000 - C 1.69000 2.33949 -0.33188 -0.05151 -0.02459 0.00020 -132.02254 190.80542 -223.17239 -0.00017 0.00000 0.00000 0.00000 - C -0.46583 3.64939 -0.23812 0.00617 -0.07727 -0.00354 -876.94884 -84.24362 116.81945 0.01364 0.00000 0.00000 0.00000 - C 0.93686 3.52299 -0.29634 0.02199 0.05269 0.00373 -260.23522 426.97785 653.98799 -0.00030 0.00000 0.00000 0.00000 - C 1.17140 2.56549 10.29396 0.01114 -0.02877 -0.00230 342.60037 842.06390 773.46980 -0.01836 0.00000 0.00000 0.00000 - C 4.00442 2.49752 10.15681 0.00191 0.01219 0.01523 1296.03215 -732.73053 -1357.94183 -0.01358 0.00000 0.00000 0.00000 - C 1.87580 3.79737 10.32796 -0.00555 -0.02610 -0.02256 997.99078 814.69618 936.92066 0.01326 0.00000 0.00000 0.00000 - C 3.26754 3.72589 10.19611 0.04378 0.02262 0.01168 -386.17836 172.26831 -426.29379 -0.01453 0.00000 0.00000 0.00000 - C 3.09897 -0.05670 -0.18959 -0.00740 -0.03251 -0.00628 183.45391 128.56241 -576.21417 -0.00759 0.00000 0.00000 0.00000 - C 5.92526 -0.00413 -0.28254 -0.02460 -0.02449 0.04087 215.11586 190.32672 -1255.34337 -0.02485 0.00000 0.00000 0.00000 - C 3.80257 1.13969 -0.11814 -0.03789 0.06130 -0.01535 531.69806 -509.43978 97.86433 0.00523 0.00000 0.00000 0.00000 - C 5.18573 1.24563 -0.07408 0.04743 -0.05369 -0.03018 -847.61165 1122.02824 -847.79065 0.00563 0.00000 0.00000 0.00000 - C 5.44231 0.09733 10.26334 0.01052 -0.01052 -0.01911 -469.92793 512.49606 -252.07833 -0.01227 0.00000 0.00000 0.00000 - C -0.23674 0.06006 10.23831 -0.01365 0.01962 0.00276 712.45477 -440.87603 1330.38794 -0.01354 0.00000 0.00000 0.00000 - C 6.15141 1.34912 10.24730 0.00688 -0.04268 0.00436 14.90228 237.47464 -449.80493 0.01119 0.00000 0.00000 0.00000 - C 7.57735 1.31602 10.24206 -0.00805 -0.01974 -0.00383 -1335.91953 0.47481 255.53852 -0.00547 0.00000 0.00000 0.00000 - C 3.05910 2.42167 -0.27957 0.05813 -0.03952 0.01703 -1073.43561 328.17203 306.76145 -0.00927 0.00000 0.00000 0.00000 - C 5.93490 2.42952 -0.14568 -0.01078 0.01234 0.00494 -567.83438 -783.31608 -381.44822 -0.00052 0.00000 0.00000 0.00000 - C 3.84404 3.62854 -0.25784 -0.08175 0.00757 0.01214 134.30419 590.50987 -746.17527 0.01303 0.00000 0.00000 0.00000 - C 5.19408 3.66083 -0.18235 0.06873 0.00704 -0.01012 -859.36815 -457.83517 966.69671 0.01277 0.00000 0.00000 0.00000 - C 5.44057 2.53435 10.25689 -0.01710 0.02653 -0.02550 543.05749 228.20226 498.87234 0.00670 0.00000 0.00000 0.00000 - C -0.25499 2.53537 10.22351 0.02820 -0.00725 0.01024 505.50911 -57.26862 -1103.24116 0.01656 0.00000 0.00000 0.00000 - C 6.15688 3.77018 10.14535 -0.01218 0.00704 0.03069 273.73829 714.44724 -285.78440 -0.01167 0.00000 0.00000 0.00000 - C 7.57431 3.74197 10.22612 -0.01144 0.02885 -0.00912 393.86349 -863.19327 1102.71451 0.00897 0.00000 0.00000 0.00000 -32 -time= 278.000 (fs) Energy= -186.51227 (Hartree) Temperature= 613.872 (Given Temp.= 821.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.33409 -0.11759 -0.23930 -0.01433 0.09120 -0.01773 -420.77816 -324.14465 675.53937 0.01235 0.00000 0.00000 0.00000 - C 1.65144 -0.13803 -0.23110 0.01677 -0.01680 -0.01555 -113.02900 -759.41604 795.97685 0.00062 0.00000 0.00000 0.00000 - C -0.48711 1.17361 -0.35183 0.01587 -0.05156 0.02335 -129.39903 899.54972 -308.43347 -0.00985 0.00000 0.00000 0.00000 - C 0.93643 1.03119 -0.35899 0.00818 0.08493 0.01112 -161.76282 -1113.46364 -88.94014 -0.00060 0.00000 0.00000 0.00000 - C 1.17161 0.10091 10.25065 0.00229 -0.01113 0.01478 -80.05061 -64.21403 -576.35808 0.02117 0.00000 0.00000 0.00000 - C 4.04362 0.07806 10.23689 -0.02260 -0.06145 -0.00679 1864.90988 349.83104 710.45494 0.01205 0.00000 0.00000 0.00000 - C 1.90072 1.28733 10.27828 -0.01407 0.04007 -0.01004 -104.26129 -198.42854 -623.60812 -0.01475 0.00000 0.00000 0.00000 - C 3.31873 1.23197 10.18713 -0.00910 0.06316 0.01033 -523.75701 -1228.67713 315.41174 0.02122 0.00000 0.00000 0.00000 - C 7.36052 2.39184 -0.18451 -0.02183 0.00972 -0.01831 266.61128 295.80641 -19.17467 -0.00853 0.00000 0.00000 0.00000 - C 1.68644 2.34045 -0.33420 -0.05427 -0.02659 0.00142 -356.11362 95.64932 -232.78288 -0.00109 0.00000 0.00000 0.00000 - C -0.47475 3.64524 -0.23705 0.01517 -0.06988 -0.00241 -891.78985 -415.12816 107.26843 0.01485 0.00000 0.00000 0.00000 - C 0.93507 3.52969 -0.28934 0.01783 0.04113 0.00251 -179.32184 669.82727 700.29340 -0.00143 0.00000 0.00000 0.00000 - C 1.17546 2.57309 10.30196 0.01297 -0.03474 -0.00568 405.74405 759.63495 799.81731 -0.02098 0.00000 0.00000 0.00000 - C 4.01807 2.49037 10.14324 -0.01645 0.01653 0.01948 1364.62748 -715.37438 -1356.92147 -0.01795 0.00000 0.00000 0.00000 - C 1.88601 3.80480 10.33681 -0.01490 -0.03047 -0.02424 1021.11234 742.28670 885.17672 0.01550 0.00000 0.00000 0.00000 - C 3.26535 3.72865 10.19214 0.06262 0.01607 0.01214 -218.97475 276.02869 -396.80637 -0.01800 0.00000 0.00000 0.00000 - C 3.10058 -0.05673 -0.19589 -0.00885 -0.03126 -0.00455 160.70402 -2.98139 -629.71794 -0.00745 0.00000 0.00000 0.00000 - C 5.92647 -0.00317 -0.29395 -0.03099 -0.02664 0.04541 121.07931 95.60775 -1141.04361 -0.02939 0.00000 0.00000 0.00000 - C 3.80653 1.13695 -0.11777 -0.05027 0.06660 -0.01670 396.19984 -273.88846 37.45842 0.00416 0.00000 0.00000 0.00000 - C 5.17887 1.25510 -0.08423 0.05453 -0.06815 -0.02947 -686.51927 947.23504 -1015.08690 0.01164 0.00000 0.00000 0.00000 - C 5.43783 0.10225 10.25989 0.02711 -0.01219 -0.01781 -447.35338 491.90196 -344.72925 -0.00837 0.00000 0.00000 0.00000 - C -0.22986 0.05628 10.25236 -0.02592 0.02120 -0.00010 687.95051 -378.46278 1404.15986 -0.01529 0.00000 0.00000 0.00000 - C 6.15186 1.34980 10.24277 0.00249 -0.03989 0.00632 44.71249 67.99423 -452.36857 0.01478 0.00000 0.00000 0.00000 - C 7.56303 1.31519 10.24457 0.01419 -0.02118 -0.00499 -1432.33852 -83.03750 251.25375 -0.00899 0.00000 0.00000 0.00000 - C 3.05033 2.42343 -0.27564 0.06596 -0.03895 0.01563 -877.60364 176.26698 393.12136 -0.01063 0.00000 0.00000 0.00000 - C 5.92850 2.42184 -0.14946 -0.00432 0.02522 0.00614 -639.95902 -767.70136 -378.39481 -0.00101 0.00000 0.00000 0.00000 - C 3.84198 3.63504 -0.26513 -0.08501 -0.00093 0.01416 -205.30284 650.11242 -729.64852 0.01569 0.00000 0.00000 0.00000 - C 5.18799 3.65633 -0.17266 0.07552 0.01192 -0.01507 -608.68523 -449.44522 968.98673 0.01069 0.00000 0.00000 0.00000 - C 5.44553 2.53786 10.26103 -0.01659 0.02690 -0.02908 496.06831 351.07790 414.25407 0.00867 0.00000 0.00000 0.00000 - C -0.24851 2.53446 10.21240 0.02135 -0.01246 0.01509 648.43547 -90.61623 -1111.46013 0.01591 0.00000 0.00000 0.00000 - C 6.15923 3.77795 10.14366 -0.01149 0.00111 0.03269 235.00635 777.60015 -169.30432 -0.01645 0.00000 0.00000 0.00000 - C 7.57794 3.73415 10.23728 -0.01188 0.03847 -0.01168 363.83854 -781.43100 1115.60633 0.01149 0.00000 0.00000 0.00000 -32 -time= 279.000 (fs) Energy= -186.50013 (Hartree) Temperature= 585.967 (Given Temp.= 820.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.32907 -0.11713 -0.23296 -0.01129 0.09029 -0.02058 -502.01055 46.32821 633.35298 0.01139 0.00000 0.00000 0.00000 - C 1.65096 -0.14671 -0.22341 0.01765 -0.00637 -0.01708 -47.50106 -867.63193 768.91298 0.00238 0.00000 0.00000 0.00000 - C -0.48780 1.18086 -0.35408 0.01708 -0.06160 0.02436 -68.48870 725.07401 -224.64100 -0.00994 0.00000 0.00000 0.00000 - C 0.93508 1.02311 -0.35946 0.00705 0.09103 0.01149 -135.01729 -808.09819 -46.24882 -0.00179 0.00000 0.00000 0.00000 - C 1.17087 0.09977 10.24523 0.00571 -0.00773 0.01799 -74.27695 -114.47256 -541.94271 0.02314 0.00000 0.00000 0.00000 - C 4.06223 0.07912 10.24405 -0.05045 -0.06251 -0.00934 1860.21228 106.64714 716.34305 0.01646 0.00000 0.00000 0.00000 - C 1.89903 1.28695 10.27131 -0.01313 0.04115 -0.00748 -168.94779 -38.38510 -696.62911 -0.01427 0.00000 0.00000 0.00000 - C 3.31285 1.22176 10.19088 0.00499 0.07079 0.00750 -587.84758 -1021.15211 374.49470 0.01855 0.00000 0.00000 0.00000 - C 7.36239 2.39535 -0.18549 -0.03036 0.00343 -0.01840 187.18477 351.41651 -97.71368 -0.00644 0.00000 0.00000 0.00000 - C 1.68041 2.34032 -0.33658 -0.05244 -0.02658 0.00304 -603.34875 -12.30079 -238.19052 -0.00259 0.00000 0.00000 0.00000 - C -0.48346 3.63793 -0.23603 0.02204 -0.05464 -0.00133 -871.07976 -731.36329 102.24696 0.01499 0.00000 0.00000 0.00000 - C 0.93394 3.53846 -0.28189 0.01251 0.02597 0.00097 -112.54667 876.71384 745.05586 -0.00155 0.00000 0.00000 0.00000 - C 1.18026 2.57958 10.31011 0.01389 -0.03936 -0.00927 480.49635 649.58821 814.74252 -0.02228 0.00000 0.00000 0.00000 - C 4.03168 2.48356 10.12984 -0.03345 0.02070 0.02359 1361.54766 -680.25972 -1340.69607 -0.02098 0.00000 0.00000 0.00000 - C 1.89609 3.81129 10.34507 -0.02286 -0.03358 -0.02566 1007.85058 649.47628 825.65420 0.01677 0.00000 0.00000 0.00000 - C 3.26571 3.73223 10.18850 0.07771 0.00929 0.01245 35.56787 357.56842 -364.78514 -0.02063 0.00000 0.00000 0.00000 - C 3.10189 -0.05808 -0.20269 -0.01117 -0.02716 -0.00261 131.07572 -135.51905 -679.76763 -0.00649 0.00000 0.00000 0.00000 - C 5.92643 -0.00329 -0.30400 -0.03505 -0.02764 0.04899 -4.27907 -12.54527 -1004.47149 -0.03167 0.00000 0.00000 0.00000 - C 3.80856 1.13690 -0.11808 -0.05867 0.06797 -0.01775 202.61922 -5.15509 -31.47231 0.00233 0.00000 0.00000 0.00000 - C 5.17398 1.26215 -0.09612 0.05686 -0.08014 -0.02827 -489.04815 704.81562 -1189.48464 0.01686 0.00000 0.00000 0.00000 - C 5.43429 0.10689 10.25552 0.04402 -0.01392 -0.01615 -354.36283 464.26615 -437.01599 -0.00319 0.00000 0.00000 0.00000 - C -0.22374 0.05320 10.26708 -0.03677 0.02159 -0.00307 611.72428 -307.12989 1472.23346 -0.01609 0.00000 0.00000 0.00000 - C 6.15243 1.34883 10.23830 -0.00333 -0.03401 0.00798 57.44888 -97.64009 -447.72638 0.01753 0.00000 0.00000 0.00000 - C 7.54861 1.31342 10.24699 0.03706 -0.02123 -0.00596 -1442.14222 -176.78169 242.32825 -0.01157 0.00000 0.00000 0.00000 - C 3.04391 2.42363 -0.27086 0.06775 -0.03716 0.01357 -641.05903 19.89366 478.47007 -0.01127 0.00000 0.00000 0.00000 - C 5.92161 2.41486 -0.15317 0.00330 0.03707 0.00709 -689.50228 -698.37126 -370.89708 -0.00090 0.00000 0.00000 0.00000 - C 3.83623 3.64182 -0.27219 -0.07925 -0.01033 0.01652 -575.36929 677.92002 -705.32674 0.01748 0.00000 0.00000 0.00000 - C 5.18481 3.65213 -0.16314 0.07402 0.01586 -0.02005 -318.53347 -420.90753 952.39313 0.00720 0.00000 0.00000 0.00000 - C 5.45003 2.54269 10.26415 -0.01480 0.02458 -0.03212 450.02000 482.15684 311.25382 0.00971 0.00000 0.00000 0.00000 - C -0.24080 2.53298 10.20138 0.01274 -0.01590 0.02000 770.53036 -147.79279 -1101.83058 0.01383 0.00000 0.00000 0.00000 - C 6.16121 3.78616 10.14327 -0.00996 -0.00531 0.03401 197.79885 820.25719 -39.17241 -0.02037 0.00000 0.00000 0.00000 - C 7.58126 3.72759 10.24849 -0.01135 0.04557 -0.01399 331.28463 -656.61575 1120.53030 0.01337 0.00000 0.00000 0.00000 -32 -time= 280.000 (fs) Energy= -186.49059 (Hartree) Temperature= 571.419 (Given Temp.= 819.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.32331 -0.11282 -0.22718 -0.00588 0.08210 -0.02301 -575.56879 431.54877 578.44518 0.00942 0.00000 0.00000 0.00000 - C 1.65121 -0.15610 -0.21605 0.01778 0.00774 -0.01860 24.88870 -939.05466 735.80044 0.00379 0.00000 0.00000 0.00000 - C -0.48779 1.18587 -0.35541 0.01669 -0.06771 0.02520 0.42710 500.97453 -132.89493 -0.00954 0.00000 0.00000 0.00000 - C 0.93396 1.01848 -0.35946 0.00665 0.09256 0.01203 -112.01908 -463.45633 0.05593 -0.00327 0.00000 0.00000 0.00000 - C 1.17033 0.09824 10.24030 0.00871 -0.00413 0.02094 -53.85597 -153.11871 -493.45827 0.02390 0.00000 0.00000 0.00000 - C 4.07964 0.07759 10.25119 -0.07814 -0.05902 -0.01172 1741.49688 -152.97371 713.33757 0.01981 0.00000 0.00000 0.00000 - C 1.89670 1.28829 10.26367 -0.01116 0.03986 -0.00468 -233.28641 134.10755 -764.07211 -0.01306 0.00000 0.00000 0.00000 - C 3.30688 1.21403 10.19513 0.01929 0.07392 0.00461 -596.76163 -773.24475 425.40365 0.01473 0.00000 0.00000 0.00000 - C 7.36307 2.39919 -0.18730 -0.03742 -0.00533 -0.01830 68.02264 383.94741 -180.79579 -0.00351 0.00000 0.00000 0.00000 - C 1.67184 2.33907 -0.33896 -0.04585 -0.02467 0.00508 -856.57858 -125.66774 -237.53184 -0.00463 0.00000 0.00000 0.00000 - C -0.49168 3.62792 -0.23501 0.02682 -0.03230 -0.00024 -822.21590 -1000.49558 101.78073 0.01423 0.00000 0.00000 0.00000 - C 0.93329 3.54878 -0.27401 0.00616 0.00781 -0.00086 -65.28542 1031.70878 787.22346 -0.00054 0.00000 0.00000 0.00000 - C 1.18590 2.58474 10.31828 0.01370 -0.04243 -0.01299 563.98989 515.91479 817.07898 -0.02216 0.00000 0.00000 0.00000 - C 4.04458 2.47729 10.11674 -0.04802 0.02473 0.02752 1289.37554 -627.30703 -1309.35895 -0.02265 0.00000 0.00000 0.00000 - C 1.90571 3.81669 10.35266 -0.02839 -0.03541 -0.02690 962.48783 540.29883 759.05790 0.01685 0.00000 0.00000 0.00000 - C 3.26937 3.73638 10.18519 0.08735 0.00257 0.01269 366.90055 415.23450 -330.70209 -0.02240 0.00000 0.00000 0.00000 - C 3.10279 -0.06066 -0.20994 -0.01461 -0.02023 -0.00048 90.41286 -257.65068 -725.66488 -0.00458 0.00000 0.00000 0.00000 - C 5.92490 -0.00460 -0.31248 -0.03670 -0.02730 0.05152 -153.10945 -130.38692 -848.18499 -0.03151 0.00000 0.00000 0.00000 - C 3.80820 1.13972 -0.11917 -0.06217 0.06546 -0.01858 -35.81152 282.76962 -108.40655 -0.00018 0.00000 0.00000 0.00000 - C 5.17125 1.26616 -0.10983 0.05410 -0.08890 -0.02649 -272.98667 401.03786 -1370.27951 0.02072 0.00000 0.00000 0.00000 - C 5.43243 0.11118 10.25024 0.05909 -0.01567 -0.01427 -185.85102 428.98696 -527.93834 0.00289 0.00000 0.00000 0.00000 - C -0.21887 0.05089 10.28242 -0.04532 0.02092 -0.00614 487.12226 -231.30774 1534.49797 -0.01592 0.00000 0.00000 0.00000 - C 6.15290 1.34636 10.23393 -0.00954 -0.02541 0.00929 46.25358 -246.86713 -436.88290 0.01938 0.00000 0.00000 0.00000 - C 7.53502 1.31066 10.24929 0.05905 -0.02008 -0.00674 -1358.80717 -275.87144 229.39756 -0.01302 0.00000 0.00000 0.00000 - C 3.04005 2.42227 -0.26525 0.06331 -0.03432 0.01086 -386.59266 -136.68652 560.43244 -0.01123 0.00000 0.00000 0.00000 - C 5.91450 2.40909 -0.15677 0.01135 0.04674 0.00770 -710.81524 -576.94791 -359.89193 -0.00013 0.00000 0.00000 0.00000 - C 3.82682 3.64851 -0.27890 -0.06479 -0.02065 0.01930 -940.86809 668.81531 -671.42328 0.01831 0.00000 0.00000 0.00000 - C 5.18460 3.64837 -0.15398 0.06454 0.01900 -0.02502 -20.98158 -375.20839 916.05829 0.00265 0.00000 0.00000 0.00000 - C 5.45413 2.54880 10.26606 -0.01223 0.01968 -0.03456 410.27027 611.04877 190.93652 0.00985 0.00000 0.00000 0.00000 - C -0.23216 2.53076 10.19064 0.00295 -0.01697 0.02493 863.97923 -222.80988 -1073.48449 0.01038 0.00000 0.00000 0.00000 - C 6.16286 3.79455 10.14430 -0.00751 -0.01193 0.03454 165.67349 839.68719 102.98309 -0.02313 0.00000 0.00000 0.00000 - C 7.58426 3.72262 10.25967 -0.00985 0.04948 -0.01607 300.09439 -497.02578 1118.48115 0.01454 0.00000 0.00000 0.00000 -32 -time= 281.000 (fs) Energy= -186.48434 (Hartree) Temperature= 579.247 (Given Temp.= 818.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.31700 -0.10478 -0.22206 0.00108 0.06798 -0.02497 -631.44391 803.23920 511.73324 0.00666 0.00000 0.00000 0.00000 - C 1.65223 -0.16567 -0.20909 0.01726 0.02471 -0.02022 101.73407 -956.60039 696.25073 0.00470 0.00000 0.00000 0.00000 - C -0.48708 1.18828 -0.35574 0.01439 -0.06956 0.02577 71.31743 240.40320 -33.10753 -0.00886 0.00000 0.00000 0.00000 - C 0.93306 1.01752 -0.35895 0.00683 0.08951 0.01276 -89.80481 -95.37311 51.05159 -0.00487 0.00000 0.00000 0.00000 - C 1.17013 0.09645 10.23599 0.01100 -0.00058 0.02354 -19.74317 -178.86763 -431.12100 0.02348 0.00000 0.00000 0.00000 - C 4.09467 0.07348 10.25821 -0.10177 -0.05186 -0.01387 1503.24919 -411.77940 701.81656 0.02190 0.00000 0.00000 0.00000 - C 1.89377 1.29139 10.25542 -0.00794 0.03622 -0.00168 -293.17766 310.52528 -825.03414 -0.01110 0.00000 0.00000 0.00000 - C 3.30141 1.20902 10.19981 0.03240 0.07335 0.00167 -546.90691 -500.92214 467.73223 0.01016 0.00000 0.00000 0.00000 - C 7.36220 2.40301 -0.18998 -0.04260 -0.01612 -0.01805 -87.19830 381.91065 -268.28635 0.00002 0.00000 0.00000 0.00000 - C 1.66087 2.33669 -0.34125 -0.03497 -0.02092 0.00758 -1097.21330 -237.17253 -228.80817 -0.00705 0.00000 0.00000 0.00000 - C -0.49921 3.61601 -0.23395 0.03001 -0.00488 0.00088 -752.49782 -1191.34313 106.14369 0.01282 0.00000 0.00000 0.00000 - C 0.93286 3.55998 -0.26576 -0.00103 -0.01242 -0.00298 -42.64548 1120.21534 825.73438 0.00141 0.00000 0.00000 0.00000 - C 1.19243 2.58838 10.32634 0.01220 -0.04374 -0.01678 652.45106 363.44245 805.71337 -0.02059 0.00000 0.00000 0.00000 - C 4.05612 2.47173 10.10411 -0.05920 0.02851 0.03121 1154.74297 -555.98910 -1262.90177 -0.02309 0.00000 0.00000 0.00000 - C 1.91465 3.82088 10.35952 -0.03070 -0.03606 -0.02815 893.64861 418.94430 685.54425 0.01557 0.00000 0.00000 0.00000 - C 3.27695 3.74087 10.18224 0.09018 -0.00380 0.01310 757.42865 448.42691 -294.63760 -0.02319 0.00000 0.00000 0.00000 - C 3.10312 -0.06423 -0.21761 -0.01916 -0.01063 0.00188 33.24080 -357.38015 -766.71450 -0.00182 0.00000 0.00000 0.00000 - C 5.92173 -0.00713 -0.31923 -0.03590 -0.02555 0.05291 -317.14117 -253.32398 -675.07137 -0.02901 0.00000 0.00000 0.00000 - C 3.80518 1.14548 -0.12110 -0.06007 0.05902 -0.01930 -301.67671 575.83886 -193.16460 -0.00306 0.00000 0.00000 0.00000 - C 5.17067 1.26661 -0.12539 0.04660 -0.09330 -0.02417 -57.96300 45.11913 -1556.38552 0.02275 0.00000 0.00000 0.00000 - C 5.43298 0.11504 10.24407 0.06945 -0.01747 -0.01216 55.06095 385.47510 -616.94443 0.00920 0.00000 0.00000 0.00000 - C -0.21566 0.04934 10.29833 -0.05074 0.01948 -0.00932 320.88377 -154.92087 1590.73846 -0.01486 0.00000 0.00000 0.00000 - C 6.15298 1.34268 10.22972 -0.01480 -0.01460 0.01021 8.24956 -368.01323 -420.95197 0.02035 0.00000 0.00000 0.00000 - C 7.52321 1.30691 10.25142 0.07857 -0.01787 -0.00722 -1181.03197 -375.95574 213.03348 -0.01331 0.00000 0.00000 0.00000 - C 3.03866 2.41937 -0.25889 0.05314 -0.03023 0.00749 -138.56562 -289.73504 636.54692 -0.01058 0.00000 0.00000 0.00000 - C 5.90749 2.40499 -0.16023 0.01904 0.05284 0.00800 -700.78485 -409.49981 -346.58071 0.00116 0.00000 0.00000 0.00000 - C 3.81416 3.65468 -0.28516 -0.04353 -0.03171 0.02238 -1266.44723 617.03220 -625.60878 0.01818 0.00000 0.00000 0.00000 - C 5.18711 3.64523 -0.14539 0.04881 0.02137 -0.02986 251.90091 -314.68825 858.93361 -0.00246 0.00000 0.00000 0.00000 - C 5.45793 2.55607 10.26660 -0.00953 0.01256 -0.03635 380.39007 727.37090 54.37279 0.00922 0.00000 0.00000 0.00000 - C -0.22293 2.52769 10.18039 -0.00736 -0.01554 0.02988 922.87485 -306.85156 -1025.34301 0.00572 0.00000 0.00000 0.00000 - C 6.16429 3.80289 10.14685 -0.00418 -0.01854 0.03424 142.69771 834.11608 255.09057 -0.02447 0.00000 0.00000 0.00000 - C 7.58700 3.71948 10.27077 -0.00758 0.04998 -0.01800 274.37133 -313.64353 1110.22555 0.01499 0.00000 0.00000 0.00000 -32 -time= 282.000 (fs) Energy= -186.48133 (Hartree) Temperature= 614.015 (Given Temp.= 817.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.31038 -0.09341 -0.21772 0.00847 0.04951 -0.02640 -662.24553 1137.23450 434.24740 0.00345 0.00000 0.00000 0.00000 - C 1.65404 -0.17472 -0.20260 0.01600 0.04294 -0.02180 180.83525 -905.23365 649.29445 0.00506 0.00000 0.00000 0.00000 - C -0.48571 1.18786 -0.35499 0.01011 -0.06692 0.02602 136.48033 -41.80213 74.52871 -0.00800 0.00000 0.00000 0.00000 - C 0.93240 1.02032 -0.35786 0.00737 0.08208 0.01358 -65.78238 279.71929 108.09530 -0.00630 0.00000 0.00000 0.00000 - C 1.17039 0.09453 10.23243 0.01233 0.00270 0.02586 25.93070 -191.38599 -355.29530 0.02197 0.00000 0.00000 0.00000 - C 4.10622 0.06692 10.26503 -0.11728 -0.04166 -0.01582 1154.99164 -655.34404 682.18510 0.02271 0.00000 0.00000 0.00000 - C 1.89033 1.29621 10.24663 -0.00326 0.03017 0.00145 -343.34762 481.87839 -878.51490 -0.00844 0.00000 0.00000 0.00000 - C 3.29701 1.20685 10.20482 0.04295 0.06984 -0.00127 -439.86122 -217.26037 501.02511 0.00522 0.00000 0.00000 0.00000 - C 7.35946 2.40636 -0.19358 -0.04544 -0.02789 -0.01765 -273.16677 334.81178 -360.11227 0.00376 0.00000 0.00000 0.00000 - C 1.64780 2.33330 -0.34334 -0.02081 -0.01539 0.01050 -1307.39920 -339.40815 -209.47084 -0.00958 0.00000 0.00000 0.00000 - C -0.50588 3.60322 -0.23279 0.03208 0.02462 0.00201 -667.14031 -1278.93805 115.77118 0.01097 0.00000 0.00000 0.00000 - C 0.93237 3.57128 -0.25716 -0.00870 -0.03318 -0.00532 -49.38650 1130.23587 859.31714 0.00390 0.00000 0.00000 0.00000 - C 1.19984 2.59036 10.33413 0.00929 -0.04302 -0.02056 740.91953 197.88092 779.51666 -0.01762 0.00000 0.00000 0.00000 - C 4.06580 2.46707 10.09210 -0.06625 0.03204 0.03465 967.88324 -465.99109 -1201.13672 -0.02259 0.00000 0.00000 0.00000 - C 1.92278 3.82377 10.36556 -0.02957 -0.03558 -0.02944 813.28331 289.14116 604.29442 0.01286 0.00000 0.00000 0.00000 - C 3.28878 3.74544 10.17969 0.08547 -0.00986 0.01371 1183.22044 457.40389 -255.55420 -0.02275 0.00000 0.00000 0.00000 - C 3.10266 -0.06846 -0.22563 -0.02445 0.00101 0.00437 -46.31635 -422.63825 -801.79643 0.00150 0.00000 0.00000 0.00000 - C 5.91685 -0.01089 -0.32411 -0.03263 -0.02236 0.05308 -487.49828 -376.16010 -488.07922 -0.02452 0.00000 0.00000 0.00000 - C 3.79944 1.15407 -0.12396 -0.05224 0.04842 -0.01998 -573.93081 858.98587 -286.10083 -0.00584 0.00000 0.00000 0.00000 - C 5.17204 1.26312 -0.14286 0.03540 -0.09215 -0.02098 136.85839 -348.94477 -1746.47686 0.02263 0.00000 0.00000 0.00000 - C 5.43652 0.11837 10.23704 0.07212 -0.01929 -0.00978 353.36374 332.81463 -703.30162 0.01498 0.00000 0.00000 0.00000 - C -0.21443 0.04853 10.31473 -0.05242 0.01749 -0.01259 123.22698 -80.83917 1640.30225 -0.01296 0.00000 0.00000 0.00000 - C 6.15244 1.33817 10.22570 -0.01757 -0.00234 0.01074 -54.17860 -450.73295 -401.20637 0.02058 0.00000 0.00000 0.00000 - C 7.51407 1.30217 10.25336 0.09379 -0.01456 -0.00742 -913.32308 -473.02202 194.22588 -0.01262 0.00000 0.00000 0.00000 - C 3.03946 2.41502 -0.25185 0.03836 -0.02454 0.00354 79.53846 -434.47851 704.02716 -0.00934 0.00000 0.00000 0.00000 - C 5.90090 2.40291 -0.16355 0.02540 0.05410 0.00787 -659.14798 -207.88319 -332.07496 0.00271 0.00000 0.00000 0.00000 - C 3.79893 3.65985 -0.29081 -0.01810 -0.04299 0.02555 -1522.47437 516.82571 -565.63691 0.01709 0.00000 0.00000 0.00000 - C 5.19185 3.64281 -0.13759 0.02913 0.02279 -0.03431 473.51033 -241.53925 780.14496 -0.00750 0.00000 0.00000 0.00000 - C 5.46155 2.56429 10.26563 -0.00734 0.00369 -0.03745 361.23963 821.54150 -97.14484 0.00802 0.00000 0.00000 0.00000 - C -0.21350 2.52379 10.17083 -0.01740 -0.01183 0.03479 943.38577 -390.15255 -955.91198 0.00008 0.00000 0.00000 0.00000 - C 6.16562 3.81092 10.15100 0.00006 -0.02488 0.03306 132.95957 802.10104 414.89588 -0.02420 0.00000 0.00000 0.00000 - C 7.58958 3.71829 10.28173 -0.00476 0.04715 -0.01980 257.57169 -118.82030 1095.94265 0.01475 0.00000 0.00000 0.00000 -32 -time= 283.000 (fs) Energy= -186.48085 (Hartree) Temperature= 676.119 (Given Temp.= 816.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.30373 -0.07927 -0.21425 0.01510 0.02822 -0.02721 -664.72584 1414.01424 347.12358 0.00018 0.00000 0.00000 0.00000 - C 1.65663 -0.18247 -0.19666 0.01365 0.06045 -0.02332 259.42623 -775.19039 594.25255 0.00484 0.00000 0.00000 0.00000 - C -0.48384 1.18457 -0.35310 0.00411 -0.05981 0.02582 187.41463 -328.98705 189.56223 -0.00691 0.00000 0.00000 0.00000 - C 0.93202 1.02677 -0.35614 0.00775 0.07051 0.01442 -38.28329 645.18569 172.13530 -0.00727 0.00000 0.00000 0.00000 - C 1.17119 0.09262 10.22977 0.01259 0.00558 0.02791 79.90061 -191.02931 -265.94466 0.01943 0.00000 0.00000 0.00000 - C 4.11345 0.05821 10.27157 -0.12138 -0.02869 -0.01774 723.13267 -870.74196 654.50156 0.02233 0.00000 0.00000 0.00000 - C 1.88656 1.30259 10.23740 0.00293 0.02175 0.00470 -377.18830 638.25781 -923.46892 -0.00512 0.00000 0.00000 0.00000 - C 3.29418 1.20752 10.21006 0.04993 0.06411 -0.00423 -282.70388 67.23554 524.72739 0.00015 0.00000 0.00000 0.00000 - C 7.35464 2.40871 -0.19814 -0.04540 -0.03888 -0.01697 -482.40808 235.61610 -456.17018 0.00723 0.00000 0.00000 0.00000 - C 1.63308 2.32905 -0.34511 -0.00466 -0.00808 0.01370 -1471.97423 -424.65210 -176.99366 -0.01186 0.00000 0.00000 0.00000 - C -0.51157 3.59073 -0.23148 0.03317 0.05275 0.00316 -569.47139 -1248.58664 131.03099 0.00879 0.00000 0.00000 0.00000 - C 0.93148 3.58183 -0.24830 -0.01612 -0.05248 -0.00772 -89.29725 1054.78805 886.62181 0.00642 0.00000 0.00000 0.00000 - C 1.20807 2.59062 10.34150 0.00482 -0.04010 -0.02419 823.49777 26.34660 737.35097 -0.01339 0.00000 0.00000 0.00000 - C 4.07323 2.46350 10.08087 -0.06869 0.03513 0.03781 742.27465 -356.76528 -1123.57880 -0.02143 0.00000 0.00000 0.00000 - C 1.93013 3.82532 10.37070 -0.02541 -0.03402 -0.03084 734.76064 154.55380 514.13757 0.00873 0.00000 0.00000 0.00000 - C 3.30494 3.74986 10.17757 0.07300 -0.01587 0.01451 1615.66118 442.04344 -212.10120 -0.02078 0.00000 0.00000 0.00000 - C 3.10113 -0.07289 -0.23393 -0.02983 0.01377 0.00694 -153.05280 -442.91895 -829.86069 0.00496 0.00000 0.00000 0.00000 - C 5.91030 -0.01582 -0.32702 -0.02682 -0.01779 0.05199 -654.69828 -493.18824 -290.66527 -0.01849 0.00000 0.00000 0.00000 - C 3.79115 1.16522 -0.12784 -0.03916 0.03327 -0.02074 -829.60181 1114.93778 -387.77482 -0.00796 0.00000 0.00000 0.00000 - C 5.17499 1.25551 -0.16223 0.02168 -0.08428 -0.01673 295.43759 -761.31395 -1937.34707 0.02023 0.00000 0.00000 0.00000 - C 5.44332 0.12107 10.22918 0.06507 -0.02127 -0.00697 680.76542 270.09644 -785.82520 0.01960 0.00000 0.00000 0.00000 - C -0.21536 0.04842 10.33155 -0.05000 0.01521 -0.01590 -92.67071 -11.13394 1682.09105 -0.01027 0.00000 0.00000 0.00000 - C 6.15112 1.33330 10.22192 -0.01651 0.01057 0.01090 -132.10494 -486.92917 -378.86679 0.02017 0.00000 0.00000 0.00000 - C 7.50840 1.29655 10.25510 0.10316 -0.01015 -0.00732 -567.41664 -562.49793 173.91640 -0.01126 0.00000 0.00000 0.00000 - C 3.04193 2.40938 -0.24425 0.02033 -0.01663 -0.00089 247.37937 -564.17645 759.99499 -0.00752 0.00000 0.00000 0.00000 - C 5.89501 2.40302 -0.16673 0.02970 0.04949 0.00724 -589.40735 10.21239 -317.92126 0.00423 0.00000 0.00000 0.00000 - C 3.78205 3.66349 -0.29571 0.00851 -0.05342 0.02859 -1688.01531 363.95847 -489.83772 0.01497 0.00000 0.00000 0.00000 - C 5.19810 3.64123 -0.13079 0.00778 0.02304 -0.03805 624.98140 -158.62902 679.51565 -0.01186 0.00000 0.00000 0.00000 - C 5.46506 2.57314 10.26301 -0.00617 -0.00638 -0.03782 350.99995 885.01431 -262.16426 0.00643 0.00000 0.00000 0.00000 - C -0.20426 2.51915 10.16220 -0.02631 -0.00636 0.03954 924.19730 -463.20944 -863.50504 -0.00625 0.00000 0.00000 0.00000 - C 6.16703 3.81834 10.15679 0.00498 -0.03079 0.03104 140.92615 742.84685 579.66861 -0.02225 0.00000 0.00000 0.00000 - C 7.59210 3.71904 10.29249 -0.00193 0.04132 -0.02138 252.26456 74.84232 1075.39491 0.01391 0.00000 0.00000 0.00000 -32 -time= 284.000 (fs) Energy= -186.48145 (Hartree) Temperature= 761.039 (Given Temp.= 815.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.29733 -0.06309 -0.21173 0.02022 0.00522 -0.02723 -640.04533 1618.41782 251.94510 -0.00280 0.00000 0.00000 0.00000 - C 1.65996 -0.18811 -0.19135 0.00956 0.07498 -0.02467 333.01516 -564.03474 530.36021 0.00411 0.00000 0.00000 0.00000 - C -0.48168 1.17854 -0.34999 -0.00304 -0.04844 0.02497 216.08584 -603.26401 310.75105 -0.00544 0.00000 0.00000 0.00000 - C 0.93195 1.03661 -0.35371 0.00750 0.05511 0.01517 -7.55574 983.83260 243.73764 -0.00750 0.00000 0.00000 0.00000 - C 1.17257 0.09084 10.22814 0.01193 0.00773 0.02964 138.27709 -178.66935 -163.01312 0.01594 0.00000 0.00000 0.00000 - C 4.11595 0.04777 10.27775 -0.11282 -0.01265 -0.01974 249.42795 -1044.79416 617.95391 0.02097 0.00000 0.00000 0.00000 - C 1.88269 1.31028 10.22781 0.01061 0.01114 0.00803 -387.17833 768.86393 -958.52564 -0.00123 0.00000 0.00000 0.00000 - C 3.29332 1.21096 10.21544 0.05275 0.05655 -0.00714 -86.96146 344.18007 537.96332 -0.00501 0.00000 0.00000 0.00000 - C 7.34760 2.40955 -0.20370 -0.04185 -0.04696 -0.01604 -704.42829 84.08509 -555.65001 0.00991 0.00000 0.00000 0.00000 - C 1.61728 2.32421 -0.34641 0.01224 0.00113 0.01704 -1579.50390 -484.37850 -129.25053 -0.01348 0.00000 0.00000 0.00000 - C -0.51619 3.57975 -0.22996 0.03287 0.07606 0.00428 -462.16279 -1098.41459 152.25296 0.00631 0.00000 0.00000 0.00000 - C 0.92984 3.59077 -0.23923 -0.02222 -0.06796 -0.01004 -163.25210 894.18048 906.55508 0.00841 0.00000 0.00000 0.00000 - C 1.21700 2.58919 10.34829 -0.00114 -0.03491 -0.02756 893.12142 -142.83051 678.25768 -0.00811 0.00000 0.00000 0.00000 - C 4.07817 2.46122 10.07057 -0.06620 0.03766 0.04061 494.08061 -228.46284 -1029.60405 -0.01984 0.00000 0.00000 0.00000 - C 1.93683 3.82551 10.37484 -0.01912 -0.03139 -0.03215 670.38825 18.90070 413.44664 0.00331 0.00000 0.00000 0.00000 - C 3.32517 3.75387 10.17594 0.05319 -0.02239 0.01533 2022.79263 400.78533 -162.98854 -0.01703 0.00000 0.00000 0.00000 - C 3.09824 -0.07700 -0.24243 -0.03424 0.02611 0.00947 -289.17059 -410.68753 -849.79533 0.00811 0.00000 0.00000 0.00000 - C 5.90223 -0.02181 -0.32789 -0.01852 -0.01216 0.04960 -807.87881 -598.35513 -86.64387 -0.01142 0.00000 0.00000 0.00000 - C 3.78069 1.17845 -0.13283 -0.02168 0.01325 -0.02154 -1045.76126 1323.01035 -499.23606 -0.00890 0.00000 0.00000 0.00000 - C 5.17905 1.24385 -0.18347 0.00670 -0.06926 -0.01126 405.38858 -1165.56631 -2124.06378 0.01574 0.00000 0.00000 0.00000 - C 5.45331 0.12302 10.22056 0.04830 -0.02340 -0.00356 998.40281 195.60056 -862.34443 0.02269 0.00000 0.00000 0.00000 - C -0.21847 0.04895 10.34870 -0.04327 0.01281 -0.01927 -311.05812 52.94147 1714.58105 -0.00688 0.00000 0.00000 0.00000 - C 6.14901 1.32859 10.21837 -0.01090 0.02339 0.01072 -210.27284 -470.98014 -355.08423 0.01919 0.00000 0.00000 0.00000 - C 7.50678 1.29016 10.25663 0.10558 -0.00448 -0.00696 -161.98924 -639.25685 153.09575 -0.00950 0.00000 0.00000 0.00000 - C 3.04542 2.40270 -0.23623 0.00047 -0.00603 -0.00562 348.69685 -668.64044 801.45598 -0.00510 0.00000 0.00000 0.00000 - C 5.89003 2.40523 -0.16979 0.03152 0.03883 0.00597 -498.04496 221.50791 -306.06098 0.00551 0.00000 0.00000 0.00000 - C 3.76453 3.66507 -0.29968 0.03366 -0.06148 0.03118 -1752.35694 158.17363 -397.34196 0.01173 0.00000 0.00000 0.00000 - C 5.20505 3.64053 -0.12521 -0.01339 0.02172 -0.04079 695.38355 -70.02263 557.97829 -0.01518 0.00000 0.00000 0.00000 - C 5.46851 2.58224 10.25862 -0.00619 -0.01718 -0.03746 345.64276 910.55624 -438.85271 0.00461 0.00000 0.00000 0.00000 - C -0.19558 2.51397 10.15473 -0.03341 0.00019 0.04403 867.26862 -517.90685 -746.65334 -0.01296 0.00000 0.00000 0.00000 - C 6.16874 3.82490 10.16426 0.01040 -0.03604 0.02822 170.55456 656.01353 746.33878 -0.01877 0.00000 0.00000 0.00000 - C 7.59469 3.72159 10.30297 0.00045 0.03294 -0.02268 259.09404 255.21485 1048.43515 0.01263 0.00000 0.00000 0.00000 -32 -time= 285.000 (fs) Energy= -186.48102 (Hartree) Temperature= 858.137 (Given Temp.= 814.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.29140 -0.04571 -0.21022 0.02322 -0.01876 -0.02637 -592.47145 1738.04647 151.06032 -0.00519 0.00000 0.00000 0.00000 - C 1.66390 -0.19090 -0.18678 0.00296 0.08444 -0.02583 393.76820 -278.66787 457.15627 0.00296 0.00000 0.00000 0.00000 - C -0.47952 1.17008 -0.34563 -0.01057 -0.03325 0.02337 216.14138 -845.91040 435.74969 -0.00343 0.00000 0.00000 0.00000 - C 0.93219 1.04939 -0.35048 0.00610 0.03620 0.01574 23.94650 1277.77210 322.94521 -0.00677 0.00000 0.00000 0.00000 - C 1.17455 0.08927 10.22768 0.01057 0.00900 0.03109 197.39551 -156.51637 -46.65624 0.01155 0.00000 0.00000 0.00000 - C 4.11379 0.03615 10.28346 -0.09264 0.00685 -0.02187 -216.06529 -1161.56268 571.01014 0.01887 0.00000 0.00000 0.00000 - C 1.87904 1.31891 10.21799 0.01955 -0.00130 0.01139 -365.27585 862.59272 -982.08750 0.00312 0.00000 0.00000 0.00000 - C 3.29464 1.21702 10.22084 0.05131 0.04747 -0.01003 132.47825 605.74618 539.84505 -0.01032 0.00000 0.00000 0.00000 - C 7.33834 2.40844 -0.21027 -0.03428 -0.05012 -0.01472 -925.06360 -110.87124 -657.46246 0.01140 0.00000 0.00000 0.00000 - C 1.60106 2.31912 -0.34705 0.02882 0.01223 0.02031 -1622.43181 -508.75119 -64.53982 -0.01409 0.00000 0.00000 0.00000 - C -0.51969 3.57134 -0.22816 0.03050 0.09181 0.00526 -349.96457 -840.62110 179.58244 0.00342 0.00000 0.00000 0.00000 - C 0.92717 3.59736 -0.23005 -0.02590 -0.07744 -0.01212 -267.70128 658.57458 918.28110 0.00936 0.00000 0.00000 0.00000 - C 1.22642 2.58619 10.35430 -0.00850 -0.02745 -0.03055 942.03790 -300.12108 601.63626 -0.00202 0.00000 0.00000 0.00000 - C 4.08059 2.46040 10.06138 -0.05896 0.03928 0.04289 241.86947 -81.82953 -918.70910 -0.01796 0.00000 0.00000 0.00000 - C 1.94313 3.82437 10.37785 -0.01205 -0.02774 -0.03329 629.32258 -113.66298 301.33180 -0.00316 0.00000 0.00000 0.00000 - C 3.34888 3.75716 10.17486 0.02695 -0.02996 0.01598 2371.10929 329.53872 -107.56672 -0.01136 0.00000 0.00000 0.00000 - C 3.09371 -0.08024 -0.25103 -0.03641 0.03616 0.01181 -452.39090 -324.20101 -860.67135 0.01054 0.00000 0.00000 0.00000 - C 5.89287 -0.02867 -0.32669 -0.00790 -0.00577 0.04592 -935.39365 -686.17123 119.31214 -0.00369 0.00000 0.00000 0.00000 - C 3.76868 1.19304 -0.13904 -0.00109 -0.01143 -0.02242 -1201.02158 1459.06607 -621.11243 -0.00840 0.00000 0.00000 0.00000 - C 5.18363 1.22854 -0.20647 -0.00858 -0.04751 -0.00470 458.33189 -1530.71866 -2299.95650 0.00962 0.00000 0.00000 0.00000 - C 5.46595 0.12410 10.21126 0.02411 -0.02544 0.00048 1264.20619 107.69295 -929.50145 0.02419 0.00000 0.00000 0.00000 - C -0.22361 0.05006 10.36606 -0.03240 0.01027 -0.02265 -514.08014 110.67492 1735.65257 -0.00289 0.00000 0.00000 0.00000 - C 6.14632 1.32459 10.21506 -0.00098 0.03515 0.01023 -269.35140 -399.71942 -330.89225 0.01763 0.00000 0.00000 0.00000 - C 7.50956 1.28319 10.25795 0.10070 0.00260 -0.00642 277.92861 -696.83414 132.60736 -0.00754 0.00000 0.00000 0.00000 - C 3.04914 2.39535 -0.22797 -0.01992 0.00758 -0.01040 371.67792 -734.56794 825.69975 -0.00210 0.00000 0.00000 0.00000 - C 5.88609 2.40923 -0.17279 0.03088 0.02298 0.00392 -393.76206 400.21535 -299.15075 0.00643 0.00000 0.00000 0.00000 - C 3.74739 3.66413 -0.30257 0.05516 -0.06548 0.03317 -1714.46773 -94.17761 -288.54787 0.00727 0.00000 0.00000 0.00000 - C 5.21185 3.64071 -0.12104 -0.03320 0.01843 -0.04229 680.19871 18.25723 417.75994 -0.01732 0.00000 0.00000 0.00000 - C 5.47191 2.59116 10.25237 -0.00731 -0.02809 -0.03636 340.07524 892.17592 -624.90178 0.00261 0.00000 0.00000 0.00000 - C -0.18781 2.50849 10.14869 -0.03817 0.00722 0.04813 777.19474 -548.30007 -604.15028 -0.01976 0.00000 0.00000 0.00000 - C 6.17099 3.83032 10.17337 0.01591 -0.04042 0.02463 225.13555 542.00517 911.39088 -0.01404 0.00000 0.00000 0.00000 - C 7.59746 3.72570 10.31312 0.00202 0.02256 -0.02361 276.62337 410.84614 1014.88558 0.01106 0.00000 0.00000 0.00000 -32 -time= 286.000 (fs) Energy= -186.47716 (Hartree) Temperature= 951.110 (Given Temp.= 813.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.28611 -0.02808 -0.20974 0.02391 -0.04311 -0.02455 -529.04483 1762.15878 47.73089 -0.00680 0.00000 0.00000 0.00000 - C 1.66820 -0.19026 -0.18304 -0.00658 0.08755 -0.02663 429.94412 64.20907 374.44183 0.00151 0.00000 0.00000 0.00000 - C -0.47768 1.15970 -0.34002 -0.01745 -0.01483 0.02093 184.06761 -1038.11983 561.26529 -0.00084 0.00000 0.00000 0.00000 - C 0.93270 1.06447 -0.34638 0.00306 0.01423 0.01608 51.35369 1508.36748 409.21624 -0.00502 0.00000 0.00000 0.00000 - C 1.17709 0.08800 10.22851 0.00895 0.00931 0.03217 254.23989 -127.56553 82.82631 0.00636 0.00000 0.00000 0.00000 - C 4.10755 0.02413 10.28858 -0.06379 0.02987 -0.02396 -623.46642 -1201.92026 511.94583 0.01643 0.00000 0.00000 0.00000 - C 1.87600 1.32799 10.20807 0.02929 -0.01517 0.01471 -303.85457 908.67821 -992.46404 0.00774 0.00000 0.00000 0.00000 - C 3.29823 1.22546 10.22614 0.04596 0.03707 -0.01287 358.91991 844.14631 529.32958 -0.01584 0.00000 0.00000 0.00000 - C 7.32708 2.40513 -0.21787 -0.02250 -0.04723 -0.01281 -1126.36889 -330.95605 -759.57056 0.01153 0.00000 0.00000 0.00000 - C 1.58509 2.31425 -0.34687 0.04433 0.02523 0.02332 -1596.77855 -487.13124 17.96911 -0.01336 0.00000 0.00000 0.00000 - C -0.52210 3.56634 -0.22604 0.02544 0.09849 0.00598 -241.03497 -500.00427 212.62958 -0.00001 0.00000 0.00000 0.00000 - C 0.92323 3.60104 -0.22083 -0.02635 -0.07946 -0.01386 -393.98421 368.21236 921.54850 0.00895 0.00000 0.00000 0.00000 - C 1.23604 2.58184 10.35938 -0.01686 -0.01795 -0.03296 962.24303 -434.97883 507.47517 0.00460 0.00000 0.00000 0.00000 - C 4.08064 2.46120 10.05347 -0.04742 0.03965 0.04452 5.31053 80.51747 -791.14472 -0.01582 0.00000 0.00000 0.00000 - C 1.94928 3.82199 10.37962 -0.00540 -0.02327 -0.03394 615.67119 -238.59939 177.52546 -0.01036 0.00000 0.00000 0.00000 - C 3.37515 3.75938 10.17440 -0.00442 -0.03883 0.01615 2627.77488 221.67262 -46.03778 -0.00374 0.00000 0.00000 0.00000 - C 3.08737 -0.08213 -0.25965 -0.03517 0.04219 0.01379 -634.50599 -189.64540 -862.00020 0.01203 0.00000 0.00000 0.00000 - C 5.88262 -0.03619 -0.32347 0.00450 0.00097 0.04114 -1025.00023 -751.82848 321.91577 0.00436 0.00000 0.00000 0.00000 - C 3.75591 1.20802 -0.14658 0.02090 -0.03981 -0.02337 -1277.52138 1497.69868 -753.85969 -0.00653 0.00000 0.00000 0.00000 - C 5.18812 1.21030 -0.23105 -0.02340 -0.02062 0.00256 449.23599 -1824.62746 -2457.70222 0.00254 0.00000 0.00000 0.00000 - C 5.48037 0.12416 10.20143 -0.00361 -0.02668 0.00501 1442.55574 5.81035 -983.17829 0.02417 0.00000 0.00000 0.00000 - C -0.23044 0.05167 10.38349 -0.01778 0.00751 -0.02611 -682.80830 161.04213 1742.97965 0.00151 0.00000 0.00000 0.00000 - C 6.14342 1.32185 10.21198 0.01201 0.04470 0.00946 -289.64759 -273.97186 -307.23001 0.01544 0.00000 0.00000 0.00000 - C 7.51679 1.27591 10.25909 0.08896 0.01123 -0.00574 723.36576 -727.45353 113.12044 -0.00543 0.00000 0.00000 0.00000 - C 3.05223 2.38789 -0.21967 -0.03956 0.02374 -0.01487 309.10652 -746.25957 830.75301 0.00145 0.00000 0.00000 0.00000 - C 5.88323 2.41445 -0.17579 0.02801 0.00375 0.00105 -285.83616 522.01257 -300.45147 0.00699 0.00000 0.00000 0.00000 - C 3.73156 3.66034 -0.30422 0.07153 -0.06380 0.03450 -1582.17377 -378.64162 -164.67183 0.00158 0.00000 0.00000 0.00000 - C 5.21765 3.64169 -0.11841 -0.05087 0.01285 -0.04252 579.54900 97.82535 262.59808 -0.01837 0.00000 0.00000 0.00000 - C 5.47521 2.59942 10.24420 -0.00905 -0.03847 -0.03449 329.33384 825.94013 -817.22173 0.00043 0.00000 0.00000 0.00000 - C -0.18120 2.50299 10.14433 -0.04024 0.01411 0.05164 661.19068 -550.37564 -435.46230 -0.02633 0.00000 0.00000 0.00000 - C 6.17405 3.83435 10.18408 0.02091 -0.04386 0.02046 306.37083 402.30259 1070.71778 -0.00850 0.00000 0.00000 0.00000 - C 7.60048 3.73102 10.32287 0.00253 0.01075 -0.02405 301.79266 531.48484 975.00629 0.00933 0.00000 0.00000 0.00000 -32 -time= 287.000 (fs) Energy= -186.46809 (Hartree) Temperature= 1022.069 (Given Temp.= 812.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.28153 -0.01127 -0.21028 0.02233 -0.06729 -0.02182 -458.25480 1681.93030 -54.03823 -0.00748 0.00000 0.00000 0.00000 - C 1.67247 -0.18585 -0.18021 -0.01903 0.08408 -0.02697 427.15641 440.53656 282.95862 -0.00011 0.00000 0.00000 0.00000 - C -0.47647 1.14808 -0.33319 -0.02267 0.00591 0.01770 120.62491 -1162.08393 683.11659 0.00217 0.00000 0.00000 0.00000 - C 0.93337 1.08105 -0.34137 -0.00186 -0.00997 0.01619 67.40516 1657.28943 501.54327 -0.00233 0.00000 0.00000 0.00000 - C 1.18016 0.08704 10.23075 0.00749 0.00867 0.03280 307.23378 -95.45069 224.49429 0.00046 0.00000 0.00000 0.00000 - C 4.09824 0.01268 10.29298 -0.03012 0.05552 -0.02580 -931.43801 -1145.22556 439.85781 0.01397 0.00000 0.00000 0.00000 - C 1.87403 1.33697 10.19819 0.03909 -0.02966 0.01802 -196.98949 897.33119 -988.08784 0.01233 0.00000 0.00000 0.00000 - C 3.30398 1.23597 10.23119 0.03745 0.02552 -0.01557 575.56226 1051.35628 505.46710 -0.02146 0.00000 0.00000 0.00000 - C 7.31420 2.39962 -0.22646 -0.00706 -0.03849 -0.01027 -1288.07670 -551.36996 -858.66904 0.01033 0.00000 0.00000 0.00000 - C 1.57007 2.31017 -0.34569 0.05831 0.03967 0.02590 -1501.66666 -408.32999 118.14901 -0.01116 0.00000 0.00000 0.00000 - C -0.52357 3.56524 -0.22353 0.01767 0.09624 0.00628 -146.85794 -110.16698 250.43371 -0.00404 0.00000 0.00000 0.00000 - C 0.91794 3.60155 -0.21167 -0.02341 -0.07372 -0.01526 -529.17942 51.59920 916.47295 0.00715 0.00000 0.00000 0.00000 - C 1.24551 2.57647 10.36335 -0.02573 -0.00690 -0.03473 946.90071 -536.86062 396.82703 0.01142 0.00000 0.00000 0.00000 - C 4.07868 2.46374 10.04699 -0.03235 0.03827 0.04524 -196.17232 253.96514 -648.13854 -0.01337 0.00000 0.00000 0.00000 - C 1.95557 3.81847 10.38006 -0.00019 -0.01824 -0.03398 628.76616 -351.61746 43.37920 -0.01790 0.00000 0.00000 0.00000 - C 3.40278 3.76008 10.17460 -0.03882 -0.04849 0.01572 2762.94641 69.40007 19.91422 0.00566 0.00000 0.00000 0.00000 - C 3.07915 -0.08235 -0.26819 -0.02979 0.04308 0.01534 -821.34290 -21.22526 -853.92341 0.01262 0.00000 0.00000 0.00000 - C 5.87196 -0.04411 -0.31832 0.01786 0.00759 0.03544 -1065.86690 -791.76749 515.77087 0.01233 0.00000 0.00000 0.00000 - C 3.74327 1.22218 -0.15556 0.04222 -0.06974 -0.02438 -1263.38640 1415.99114 -897.56962 -0.00364 0.00000 0.00000 0.00000 - C 5.19188 1.19011 -0.25695 -0.03719 0.00914 0.01027 375.99378 -2019.29776 -2590.90385 -0.00481 0.00000 0.00000 0.00000 - C 5.49549 0.12308 10.19124 -0.03058 -0.02626 0.00980 1511.74516 -107.38361 -1019.57107 0.02272 0.00000 0.00000 0.00000 - C -0.23842 0.05369 10.40082 -0.00013 0.00425 -0.02944 -798.47175 202.40145 1733.87874 0.00606 0.00000 0.00000 0.00000 - C 6.14087 1.32086 10.20913 0.02608 0.05076 0.00844 -255.49306 -99.80588 -285.07184 0.01264 0.00000 0.00000 0.00000 - C 7.52824 1.26869 10.26004 0.07149 0.02143 -0.00500 1144.35030 -722.27932 95.23713 -0.00312 0.00000 0.00000 0.00000 - C 3.05382 2.38100 -0.21151 -0.05707 0.04092 -0.01869 158.86774 -688.95136 816.04329 0.00539 0.00000 0.00000 0.00000 - C 5.88140 2.42014 -0.17893 0.02326 -0.01647 -0.00252 -183.37409 568.54289 -313.70247 0.00728 0.00000 0.00000 0.00000 - C 3.71786 3.65362 -0.30449 0.08209 -0.05567 0.03501 -1370.43358 -672.35798 -27.60255 -0.00516 0.00000 0.00000 0.00000 - C 5.22162 3.64327 -0.11744 -0.06582 0.00477 -0.04157 397.03035 158.24298 96.92773 -0.01853 0.00000 0.00000 0.00000 - C 5.47831 2.60653 10.23408 -0.01079 -0.04755 -0.03184 310.12479 710.58192 -1011.95692 -0.00193 0.00000 0.00000 0.00000 - C -0.17591 2.49776 10.14192 -0.03958 0.02050 0.05445 528.69508 -522.57194 -241.31038 -0.03241 0.00000 0.00000 0.00000 - C 6.17818 3.83674 10.19628 0.02467 -0.04612 0.01579 413.31636 239.21306 1220.40136 -0.00269 0.00000 0.00000 0.00000 - C 7.60378 3.73710 10.33217 0.00199 -0.00175 -0.02395 330.28467 608.36418 929.67283 0.00763 0.00000 0.00000 0.00000 -32 -time= 288.000 (fs) Energy= -186.45376 (Hartree) Temperature= 1059.143 (Given Temp.= 811.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.27764 0.00365 -0.21178 0.01884 -0.09034 -0.01829 -389.25510 1491.10218 -149.95813 -0.00719 0.00000 0.00000 0.00000 - C 1.67618 -0.17762 -0.17837 -0.03348 0.07491 -0.02667 370.45557 822.98293 184.21927 -0.00170 0.00000 0.00000 0.00000 - C -0.47616 1.13605 -0.32522 -0.02553 0.02775 0.01384 31.11170 -1202.77451 796.97493 0.00535 0.00000 0.00000 0.00000 - C 0.93401 1.09813 -0.33538 -0.00846 -0.03503 0.01601 63.35613 1708.74782 598.72097 0.00098 0.00000 0.00000 0.00000 - C 1.18373 0.08640 10.23452 0.00661 0.00718 0.03291 356.51426 -64.00464 376.56879 -0.00590 0.00000 0.00000 0.00000 - C 4.08712 0.00294 10.29653 0.00419 0.08158 -0.02721 -1112.21714 -974.02761 355.00268 0.01150 0.00000 0.00000 0.00000 - C 1.87361 1.34519 10.18851 0.04801 -0.04370 0.02121 -41.94481 822.03082 -967.52316 0.01646 0.00000 0.00000 0.00000 - C 3.31166 1.24817 10.23587 0.02667 0.01312 -0.01809 767.39114 1219.39109 467.79550 -0.02676 0.00000 0.00000 0.00000 - C 7.30029 2.39216 -0.23597 0.01073 -0.02527 -0.00701 -1391.04447 -746.25943 -951.06403 0.00807 0.00000 0.00000 0.00000 - C 1.55669 2.30754 -0.34334 0.07027 0.05456 0.02796 -1338.78268 -262.78125 234.85747 -0.00754 0.00000 0.00000 0.00000 - C -0.52437 3.56817 -0.22062 0.00783 0.08646 0.00604 -80.00770 292.76012 291.24780 -0.00855 0.00000 0.00000 0.00000 - C 0.91135 3.59896 -0.20264 -0.01762 -0.06100 -0.01635 -658.67202 -258.89528 903.41521 0.00419 0.00000 0.00000 0.00000 - C 1.25442 2.57051 10.36606 -0.03436 0.00486 -0.03582 891.17369 -596.58677 271.58329 0.01808 0.00000 0.00000 0.00000 - C 4.07523 2.46805 10.04207 -0.01479 0.03467 0.04483 -344.81107 431.06573 -492.59760 -0.01040 0.00000 0.00000 0.00000 - C 1.96221 3.81398 10.37907 0.00302 -0.01307 -0.03321 663.58150 -449.08790 -98.69581 -0.02529 0.00000 0.00000 0.00000 - C 3.43033 3.75875 10.17548 -0.07351 -0.05691 0.01485 2754.40245 -132.83145 87.80528 0.01611 0.00000 0.00000 0.00000 - C 3.06921 -0.08074 -0.27656 -0.02018 0.03885 0.01647 -994.47460 160.72164 -837.15814 0.01261 0.00000 0.00000 0.00000 - C 5.86146 -0.05215 -0.31136 0.03107 0.01377 0.02914 -1050.28601 -804.33721 695.58560 0.01983 0.00000 0.00000 0.00000 - C 3.73172 1.23418 -0.16608 0.06036 -0.09754 -0.02557 -1155.39404 1199.66391 -1052.12766 -0.00042 0.00000 0.00000 0.00000 - C 5.19427 1.16916 -0.28389 -0.04930 0.03887 0.01819 239.20151 -2094.82587 -2694.06199 -0.01176 0.00000 0.00000 0.00000 - C 5.51017 0.12083 10.18088 -0.05328 -0.02339 0.01465 1467.38756 -225.12284 -1035.72948 0.02000 0.00000 0.00000 0.00000 - C -0.24686 0.05601 10.41789 0.01948 0.00026 -0.03245 -844.22524 231.91736 1706.85270 0.01040 0.00000 0.00000 0.00000 - C 6.13928 1.32196 10.20648 0.03910 0.05210 0.00707 -159.04034 110.35077 -265.43320 0.00936 0.00000 0.00000 0.00000 - C 7.54337 1.26197 10.26083 0.04982 0.03291 -0.00430 1513.12153 -672.06806 79.27690 -0.00049 0.00000 0.00000 0.00000 - C 3.05307 2.37546 -0.20368 -0.07068 0.05626 -0.02155 -74.73560 -553.99360 782.70691 0.00916 0.00000 0.00000 0.00000 - C 5.88045 2.42545 -0.18235 0.01683 -0.03514 -0.00652 -94.84781 530.74097 -342.24689 0.00742 0.00000 0.00000 0.00000 - C 3.70687 3.64415 -0.30330 0.08665 -0.04136 0.03466 -1099.03049 -947.10715 119.61778 -0.01238 0.00000 0.00000 0.00000 - C 5.22302 3.64514 -0.11818 -0.07742 -0.00560 -0.03962 139.68916 187.46746 -74.41042 -0.01808 0.00000 0.00000 0.00000 - C 5.48113 2.61201 10.22203 -0.01184 -0.05456 -0.02840 281.85259 548.67617 -1204.70672 -0.00445 0.00000 0.00000 0.00000 - C -0.17201 2.49311 10.14168 -0.03627 0.02614 0.05640 390.39090 -465.00518 -23.54216 -0.03764 0.00000 0.00000 0.00000 - C 6.18360 3.83731 10.20985 0.02642 -0.04695 0.01075 541.64863 56.69780 1356.58410 0.00283 0.00000 0.00000 0.00000 - C 7.60735 3.74345 10.34097 0.00070 -0.01428 -0.02322 357.49081 635.39199 880.44018 0.00621 0.00000 0.00000 0.00000 -32 -time= 289.000 (fs) Energy= -186.43653 (Hartree) Temperature= 1064.886 (Given Temp.= 810.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.27433 0.01553 -0.21414 0.01417 -0.11091 -0.01413 -330.35338 1188.40506 -235.85041 -0.00600 0.00000 0.00000 0.00000 - C 1.67866 -0.16576 -0.17756 -0.04846 0.06149 -0.02566 248.41332 1185.77985 80.86025 -0.00308 0.00000 0.00000 0.00000 - C -0.47691 1.12455 -0.31623 -0.02590 0.04906 0.00955 -75.61580 -1150.27392 898.92895 0.00832 0.00000 0.00000 0.00000 - C 0.93432 1.11466 -0.32839 -0.01608 -0.05871 0.01554 30.87863 1652.77306 699.12805 0.00445 0.00000 0.00000 0.00000 - C 1.18777 0.08603 10.23988 0.00653 0.00507 0.03229 403.94795 -36.99338 536.71235 -0.01236 0.00000 0.00000 0.00000 - C 4.07557 -0.00387 10.29912 0.03520 0.10419 -0.02838 -1154.80479 -680.48809 258.63486 0.00879 0.00000 0.00000 0.00000 - C 1.87521 1.35200 10.17921 0.05495 -0.05596 0.02437 159.69620 681.07028 -930.08081 0.01965 0.00000 0.00000 0.00000 - C 3.32088 1.26158 10.24003 0.01471 0.00006 -0.02037 922.33196 1341.33856 416.29837 -0.03113 0.00000 0.00000 0.00000 - C 7.28608 2.38322 -0.24629 0.02914 -0.00962 -0.00305 -1421.01785 -894.12154 -1032.56580 0.00516 0.00000 0.00000 0.00000 - C 1.54555 2.30709 -0.33968 0.07963 0.06792 0.02940 -1113.05195 -45.35638 366.27490 -0.00273 0.00000 0.00000 0.00000 - C -0.52488 3.57493 -0.21729 -0.00300 0.07128 0.00516 -51.07181 675.81624 332.62741 -0.01317 0.00000 0.00000 0.00000 - C 0.90366 3.59364 -0.19381 -0.01018 -0.04289 -0.01718 -769.27422 -532.01330 882.94609 0.00053 0.00000 0.00000 0.00000 - C 1.26236 2.56442 10.36740 -0.04183 0.01607 -0.03629 793.68788 -608.35848 134.11867 0.02414 0.00000 0.00000 0.00000 - C 4.07097 2.47407 10.03877 0.00414 0.02838 0.04326 -426.31704 601.69572 -329.06265 -0.00645 0.00000 0.00000 0.00000 - C 1.96933 3.80869 10.37662 0.00407 -0.00814 -0.03161 712.47092 -528.98668 -245.19921 -0.03200 0.00000 0.00000 0.00000 - C 3.45624 3.75493 10.17703 -0.10534 -0.06052 0.01390 2591.82454 -381.76236 155.56744 0.02638 0.00000 0.00000 0.00000 - C 3.05787 -0.07740 -0.28469 -0.00716 0.03059 0.01723 -1134.18899 334.43153 -812.76978 0.01241 0.00000 0.00000 0.00000 - C 5.85171 -0.06004 -0.30279 0.04272 0.01912 0.02255 -975.37603 -789.55048 857.00549 0.02645 0.00000 0.00000 0.00000 - C 3.72210 1.24268 -0.17826 0.07263 -0.11870 -0.02686 -961.81592 850.58077 -1217.97037 0.00227 0.00000 0.00000 0.00000 - C 5.19470 1.14872 -0.31153 -0.05886 0.06582 0.02581 42.84527 -2043.55951 -2763.21170 -0.01774 0.00000 0.00000 0.00000 - C 5.52337 0.11747 10.17058 -0.06950 -0.01776 0.01941 1320.84117 -336.67709 -1029.86871 0.01630 0.00000 0.00000 0.00000 - C -0.25494 0.05847 10.43451 0.03965 -0.00445 -0.03485 -807.33061 245.60231 1661.64761 0.01415 0.00000 0.00000 0.00000 - C 6.13926 1.32533 10.20398 0.04930 0.04800 0.00534 -1.61678 337.60817 -249.91925 0.00579 0.00000 0.00000 0.00000 - C 7.56144 1.25628 10.26148 0.02585 0.04498 -0.00363 1806.88328 -568.82914 65.23121 0.00254 0.00000 0.00000 0.00000 - C 3.04928 2.37201 -0.19634 -0.07839 0.06592 -0.02338 -378.95504 -345.16035 733.60615 0.01192 0.00000 0.00000 0.00000 - C 5.88017 2.42955 -0.18624 0.00883 -0.05036 -0.01069 -28.49995 410.30444 -388.62646 0.00759 0.00000 0.00000 0.00000 - C 3.69896 3.63241 -0.30056 0.08584 -0.02234 0.03337 -790.71588 -1174.21801 273.22283 -0.01906 0.00000 0.00000 0.00000 - C 5.22120 3.64688 -0.12065 -0.08495 -0.01761 -0.03690 -181.48042 173.85197 -246.81899 -0.01731 0.00000 0.00000 0.00000 - C 5.48360 2.61548 10.20812 -0.01155 -0.05889 -0.02411 246.88868 346.75310 -1390.83643 -0.00701 0.00000 0.00000 0.00000 - C -0.16943 2.48932 10.14383 -0.03060 0.03096 0.05735 257.58386 -379.25406 214.61372 -0.04163 0.00000 0.00000 0.00000 - C 6.19043 3.83591 10.22461 0.02535 -0.04605 0.00531 683.29724 -139.63519 1475.80881 0.00761 0.00000 0.00000 0.00000 - C 7.61115 3.74955 10.34927 -0.00095 -0.02600 -0.02187 379.89555 609.22690 829.54743 0.00522 0.00000 0.00000 0.00000 -32 -time= 290.000 (fs) Energy= -186.42065 (Hartree) Temperature= 1059.389 (Given Temp.= 809.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.27146 0.02333 -0.21722 0.00926 -0.12706 -0.00966 -287.40009 779.62006 -308.13260 -0.00410 0.00000 0.00000 0.00000 - C 1.67922 -0.15068 -0.17780 -0.06215 0.04556 -0.02384 55.75917 1508.14749 -23.89514 -0.00413 0.00000 0.00000 0.00000 - C -0.47881 1.11453 -0.30637 -0.02449 0.06784 0.00519 -189.39570 -1001.84773 985.95415 0.01067 0.00000 0.00000 0.00000 - C 0.93396 1.12956 -0.32038 -0.02345 -0.07803 0.01473 -35.71206 1489.48956 801.20385 0.00750 0.00000 0.00000 0.00000 - C 1.19229 0.08586 10.24690 0.00737 0.00252 0.03100 452.60484 -17.42057 701.43659 -0.01848 0.00000 0.00000 0.00000 - C 4.06492 -0.00660 10.30063 0.05994 0.11864 -0.02964 -1065.40382 -273.82811 151.55134 0.00545 0.00000 0.00000 0.00000 - C 1.87922 1.35679 10.17046 0.05893 -0.06483 0.02754 401.09448 479.05881 -875.06881 0.02155 0.00000 0.00000 0.00000 - C 3.33121 1.27569 10.24355 0.00264 -0.01329 -0.02233 1032.61202 1411.21930 351.38277 -0.03395 0.00000 0.00000 0.00000 - C 7.27237 2.37340 -0.25728 0.04637 0.00637 0.00152 -1371.15140 -981.33815 -1099.20610 0.00207 0.00000 0.00000 0.00000 - C 1.53722 2.30949 -0.33458 0.08547 0.07699 0.03024 -833.05269 240.38028 509.88296 0.00279 0.00000 0.00000 0.00000 - C -0.52555 3.58506 -0.21358 -0.01354 0.05282 0.00365 -66.42727 1013.23249 371.65236 -0.01742 0.00000 0.00000 0.00000 - C 0.89513 3.58623 -0.18525 -0.00238 -0.02114 -0.01776 -852.37798 -741.54511 855.77639 -0.00321 0.00000 0.00000 0.00000 - C 1.26894 2.55870 10.36727 -0.04717 0.02533 -0.03628 657.44930 -571.76815 -12.96783 0.02917 0.00000 0.00000 0.00000 - C 4.06666 2.48160 10.03715 0.02326 0.01907 0.04043 -430.87688 753.31858 -162.74745 -0.00114 0.00000 0.00000 0.00000 - C 1.97700 3.80278 10.37270 0.00317 -0.00382 -0.02919 766.71286 -590.95401 -392.13471 -0.03747 0.00000 0.00000 0.00000 - C 3.47904 3.74835 10.17926 -0.13158 -0.05480 0.01342 2279.50330 -658.29933 222.48735 0.03525 0.00000 0.00000 0.00000 - C 3.04563 -0.07258 -0.29251 0.00786 0.01985 0.01771 -1223.42500 481.52796 -781.96989 0.01237 0.00000 0.00000 0.00000 - C 5.84326 -0.06754 -0.29282 0.05122 0.02339 0.01587 -844.76650 -749.41954 997.01565 0.03169 0.00000 0.00000 0.00000 - C 3.71506 1.24659 -0.19221 0.07685 -0.12908 -0.02796 -703.63856 391.21231 -1395.22537 0.00369 0.00000 0.00000 0.00000 - C 5.19266 1.13002 -0.33950 -0.06483 0.08758 0.03260 -204.58626 -1870.39590 -2797.24903 -0.02235 0.00000 0.00000 0.00000 - C 5.53432 0.11317 10.16057 -0.07851 -0.00984 0.02405 1094.57113 -429.46651 -1001.10775 0.01191 0.00000 0.00000 0.00000 - C -0.26175 0.06086 10.45051 0.05876 -0.00966 -0.03650 -681.03909 239.46499 1599.92300 0.01686 0.00000 0.00000 0.00000 - C 6.14134 1.33092 10.20158 0.05575 0.03853 0.00319 207.44301 558.73621 -240.35309 0.00216 0.00000 0.00000 0.00000 - C 7.58154 1.25221 10.26201 0.00151 0.05644 -0.00302 2010.30169 -407.53418 53.09958 0.00590 0.00000 0.00000 0.00000 - C 3.04197 2.37117 -0.18962 -0.07834 0.06652 -0.02434 -731.14727 -83.46826 672.37641 0.01302 0.00000 0.00000 0.00000 - C 5.88024 2.43173 -0.19078 -0.00066 -0.06094 -0.01469 7.46111 217.95934 -454.25951 0.00783 0.00000 0.00000 0.00000 - C 3.69429 3.61911 -0.29628 0.08038 -0.00068 0.03115 -467.62396 -1329.91341 428.84834 -0.02404 0.00000 0.00000 0.00000 - C 5.21569 3.64796 -0.12482 -0.08757 -0.02990 -0.03370 -551.24613 108.18897 -416.27200 -0.01636 0.00000 0.00000 0.00000 - C 5.48570 2.61663 10.19247 -0.00953 -0.05998 -0.01890 210.72712 114.94828 -1565.41860 -0.00941 0.00000 0.00000 0.00000 - C -0.16802 2.48664 10.14852 -0.02306 0.03493 0.05721 141.13702 -267.60986 468.91965 -0.04394 0.00000 0.00000 0.00000 - C 6.19870 3.83249 10.24035 0.02088 -0.04318 -0.00058 826.30724 -342.23427 1574.79552 0.01139 0.00000 0.00000 0.00000 - C 7.61511 3.75485 10.35706 -0.00237 -0.03607 -0.02003 395.58637 530.53842 779.70196 0.00476 0.00000 0.00000 0.00000 -32 -time= 291.000 (fs) Energy= -186.41065 (Hartree) Temperature= 1073.757 (Given Temp.= 808.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.26884 0.02612 -0.22087 0.00531 -0.13651 -0.00517 -262.36234 279.83574 -364.44165 -0.00173 0.00000 0.00000 0.00000 - C 1.67717 -0.13292 -0.17906 -0.07272 0.02843 -0.02133 -204.81421 1775.78355 -126.22818 -0.00488 0.00000 0.00000 0.00000 - C -0.48183 1.10689 -0.29581 -0.02244 0.08180 0.00099 -302.50546 -763.99226 1056.56499 0.01203 0.00000 0.00000 0.00000 - C 0.93259 1.14188 -0.31135 -0.02914 -0.08971 0.01354 -136.83466 1232.56289 903.08809 0.00968 0.00000 0.00000 0.00000 - C 1.19736 0.08578 10.25557 0.00913 -0.00031 0.02895 506.21126 -7.62618 867.33524 -0.02385 0.00000 0.00000 0.00000 - C 4.05627 -0.00445 10.30097 0.07675 0.12118 -0.03119 -864.17373 215.26717 33.32058 0.00123 0.00000 0.00000 0.00000 - C 1.88592 1.35907 10.16244 0.05900 -0.06909 0.03086 670.62200 228.06177 -801.83653 0.02196 0.00000 0.00000 0.00000 - C 3.34216 1.28994 10.24629 -0.00864 -0.02641 -0.02397 1094.89543 1424.71186 274.03127 -0.03485 0.00000 0.00000 0.00000 - C 7.25994 2.36338 -0.26876 0.06070 0.02110 0.00651 -1242.52771 -1002.89685 -1147.28480 -0.00077 0.00000 0.00000 0.00000 - C 1.53210 2.31527 -0.32795 0.08666 0.07899 0.03035 -512.12791 578.46557 663.09677 0.00842 0.00000 0.00000 0.00000 - C -0.52682 3.59793 -0.20952 -0.02265 0.03265 0.00164 -127.08586 1287.15080 405.36525 -0.02067 0.00000 0.00000 0.00000 - C 0.88609 3.57755 -0.17702 0.00459 0.00252 -0.01800 -904.62797 -867.78925 822.73717 -0.00643 0.00000 0.00000 0.00000 - C 1.27384 2.55378 10.36560 -0.04943 0.03133 -0.03600 490.13830 -492.76490 -167.46279 0.03274 0.00000 0.00000 0.00000 - C 4.06312 2.49032 10.03715 0.04146 0.00672 0.03649 -353.64369 871.36531 0.35884 0.00550 0.00000 0.00000 0.00000 - C 1.98518 3.79642 10.36734 0.00074 -0.00037 -0.02601 818.08106 -636.36067 -535.35901 -0.04112 0.00000 0.00000 0.00000 - C 3.49739 3.73912 10.18216 -0.15028 -0.03645 0.01387 1834.78103 -923.05822 290.21985 0.04171 0.00000 0.00000 0.00000 - C 3.03313 -0.06669 -0.29997 0.02303 0.00817 0.01804 -1250.63767 589.45966 -745.74221 0.01264 0.00000 0.00000 0.00000 - C 5.83656 -0.07441 -0.28168 0.05508 0.02641 0.00917 -669.53137 -687.41160 1113.44853 0.03490 0.00000 0.00000 0.00000 - C 3.71094 1.24523 -0.20804 0.07208 -0.12665 -0.02838 -412.82966 -136.33971 -1582.83156 0.00360 0.00000 0.00000 0.00000 - C 5.18776 1.11410 -0.36748 -0.06613 0.10218 0.03856 -489.38347 -1591.89408 -2797.66342 -0.02551 0.00000 0.00000 0.00000 - C 5.54248 0.10825 10.15108 -0.08062 -0.00061 0.02862 816.07430 -492.40253 -948.88412 0.00715 0.00000 0.00000 0.00000 - C -0.26641 0.06297 10.46575 0.07524 -0.01450 -0.03756 -465.79359 210.39059 1524.26888 0.01799 0.00000 0.00000 0.00000 - C 6.14587 1.33842 10.19919 0.05822 0.02443 0.00066 453.92295 749.60856 -238.87883 -0.00117 0.00000 0.00000 0.00000 - C 7.60270 1.25032 10.26244 -0.02152 0.06550 -0.00228 2116.13572 -188.58191 42.78778 0.00937 0.00000 0.00000 0.00000 - C 3.03098 2.37311 -0.18360 -0.06961 0.05686 -0.02489 -1099.22033 194.21445 602.37156 0.01225 0.00000 0.00000 0.00000 - C 5.88029 2.43143 -0.19617 -0.01120 -0.06658 -0.01842 5.03277 -29.45141 -539.10753 0.00802 0.00000 0.00000 0.00000 - C 3.69278 3.60512 -0.29046 0.07083 0.02126 0.02790 -150.21999 -1398.58767 581.89248 -0.02640 0.00000 0.00000 0.00000 - C 5.20620 3.64783 -0.13061 -0.08437 -0.04083 -0.03020 -949.53161 -13.15652 -579.80690 -0.01517 0.00000 0.00000 0.00000 - C 5.48751 2.61530 10.17524 -0.00565 -0.05762 -0.01275 180.76426 -133.50899 -1723.08182 -0.01139 0.00000 0.00000 0.00000 - C -0.16752 2.48531 10.15586 -0.01413 0.03808 0.05583 50.43463 -132.87700 734.36663 -0.04419 0.00000 0.00000 0.00000 - C 6.20825 3.82707 10.25685 0.01287 -0.03823 -0.00707 955.65897 -542.11432 1650.10617 0.01387 0.00000 0.00000 0.00000 - C 7.61916 3.75889 10.36439 -0.00310 -0.04365 -0.01770 405.09855 403.93616 733.24926 0.00504 0.00000 0.00000 0.00000 -32 -time= 292.000 (fs) Energy= -186.40908 (Hartree) Temperature= 1135.549 (Given Temp.= 807.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.26632 0.02328 -0.22490 0.00323 -0.13707 -0.00088 -252.21500 -284.70870 -403.52336 0.00090 0.00000 0.00000 0.00000 - C 1.67195 -0.11313 -0.18128 -0.07838 0.01076 -0.01823 -522.12769 1979.27808 -222.53394 -0.00530 0.00000 0.00000 0.00000 - C -0.48595 1.10235 -0.28471 -0.02115 0.08896 -0.00289 -411.62166 -453.67934 1110.11328 0.01213 0.00000 0.00000 0.00000 - C 0.92992 1.15099 -0.30132 -0.03220 -0.09136 0.01187 -266.55430 910.68620 1002.55624 0.01086 0.00000 0.00000 0.00000 - C 1.20304 0.08569 10.26587 0.01157 -0.00312 0.02617 568.53753 -9.28955 1030.32704 -0.02799 0.00000 0.00000 0.00000 - C 4.05047 0.00293 10.29999 0.08572 0.11088 -0.03299 -579.91868 738.12101 -97.25579 -0.00377 0.00000 0.00000 0.00000 - C 1.89544 1.35853 10.15535 0.05470 -0.06794 0.03438 951.68708 -53.60450 -708.96447 0.02080 0.00000 0.00000 0.00000 - C 3.35325 1.30374 10.24814 -0.01828 -0.03858 -0.02533 1109.61254 1379.70831 185.31128 -0.03374 0.00000 0.00000 0.00000 - C 7.24950 2.35377 -0.28049 0.07082 0.03364 0.01180 -1043.88737 -960.63149 -1173.63455 -0.00316 0.00000 0.00000 0.00000 - C 1.53041 2.32467 -0.31972 0.08217 0.07209 0.02976 -169.45640 939.80767 822.46510 0.01352 0.00000 0.00000 0.00000 - C -0.52911 3.61279 -0.20521 -0.02932 0.01167 -0.00077 -228.88194 1485.62309 431.15765 -0.02242 0.00000 0.00000 0.00000 - C 0.87681 3.56857 -0.16917 0.01000 0.02670 -0.01792 -927.57985 -897.80694 784.96406 -0.00870 0.00000 0.00000 0.00000 - C 1.27688 2.54994 10.36232 -0.04794 0.03321 -0.03557 303.95060 -383.29549 -327.79844 0.03456 0.00000 0.00000 0.00000 - C 4.06117 2.49972 10.03870 0.05754 -0.00811 0.03165 -194.77371 940.59869 154.63879 0.01310 0.00000 0.00000 0.00000 - C 1.99377 3.78974 10.36064 -0.00282 0.00208 -0.02220 859.54324 -667.75516 -670.63504 -0.04257 0.00000 0.00000 0.00000 - C 3.51024 3.72791 10.18578 -0.16102 -0.00565 0.01516 1284.85028 -1120.55243 362.35817 0.04514 0.00000 0.00000 0.00000 - C 3.02101 -0.06017 -0.30701 0.03632 -0.00345 0.01829 -1211.80500 651.63836 -704.47958 0.01296 0.00000 0.00000 0.00000 - C 5.83189 -0.08049 -0.26964 0.05320 0.02792 0.00239 -467.83861 -607.88957 1204.27907 0.03546 0.00000 0.00000 0.00000 - C 3.70966 1.23844 -0.22581 0.05910 -0.11230 -0.02763 -127.17520 -678.63681 -1777.22426 0.00244 0.00000 0.00000 0.00000 - C 5.17984 1.10176 -0.39513 -0.06183 0.10855 0.04416 -792.13901 -1234.11786 -2765.72591 -0.02731 0.00000 0.00000 0.00000 - C 5.54761 0.10307 10.14236 -0.07676 0.00850 0.03317 513.18088 -518.06791 -872.38416 0.00228 0.00000 0.00000 0.00000 - C -0.26810 0.06456 10.48012 0.08755 -0.01796 -0.03834 -169.27053 158.89013 1436.62206 0.01712 0.00000 0.00000 0.00000 - C 6.15309 1.34730 10.19671 0.05711 0.00722 -0.00217 721.54121 888.10869 -247.41771 -0.00379 0.00000 0.00000 0.00000 - C 7.62394 1.25112 10.26279 -0.04169 0.07020 -0.00115 2124.23393 79.71443 35.01453 0.01256 0.00000 0.00000 0.00000 - C 3.01652 2.37755 -0.17834 -0.05272 0.03894 -0.02550 -1445.29099 443.89026 525.13252 0.00989 0.00000 0.00000 0.00000 - C 5.87987 2.42831 -0.20259 -0.02203 -0.06768 -0.02177 -42.12019 -312.56740 -642.43682 0.00801 0.00000 0.00000 0.00000 - C 3.69421 3.59138 -0.28319 0.05741 0.04125 0.02376 142.42262 -1374.15999 727.08102 -0.02575 0.00000 0.00000 0.00000 - C 5.19268 3.64597 -0.13796 -0.07457 -0.04861 -0.02651 -1351.02439 -186.55715 -734.91769 -0.01353 0.00000 0.00000 0.00000 - C 5.48916 2.61146 10.15666 -0.00003 -0.05178 -0.00580 165.31627 -383.60147 -1857.90535 -0.01270 0.00000 0.00000 0.00000 - C -0.16759 2.48553 10.16591 -0.00442 0.04037 0.05322 -7.02123 22.00005 1004.89002 -0.04210 0.00000 0.00000 0.00000 - C 6.21880 3.81977 10.27383 0.00160 -0.03137 -0.01426 1054.89456 -729.30129 1697.34935 0.01482 0.00000 0.00000 0.00000 - C 7.62327 3.76127 10.37132 -0.00280 -0.04790 -0.01495 410.93101 238.15810 692.57691 0.00626 0.00000 0.00000 0.00000 -32 -time= 293.000 (fs) Energy= -186.41542 (Hartree) Temperature= 1254.596 (Given Temp.= 806.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.26382 0.01451 -0.22915 0.00316 -0.12711 0.00310 -249.59295 -876.20287 -424.94092 0.00365 0.00000 0.00000 0.00000 - C 1.66319 -0.09202 -0.18438 -0.07783 -0.00725 -0.01475 -876.01947 2111.05216 -309.36288 -0.00545 0.00000 0.00000 0.00000 - C -0.49114 1.10137 -0.27324 -0.02127 0.08812 -0.00640 -518.94624 -97.65287 1146.18327 0.01085 0.00000 0.00000 0.00000 - C 0.92578 1.15663 -0.29036 -0.03256 -0.08234 0.00979 -414.24398 564.40432 1096.31624 0.01118 0.00000 0.00000 0.00000 - C 1.20946 0.08546 10.27773 0.01453 -0.00586 0.02269 642.21674 -22.88995 1185.68345 -0.03057 0.00000 0.00000 0.00000 - C 4.04804 0.01532 10.29758 0.08822 0.08997 -0.03460 -243.08190 1238.73033 -240.98388 -0.00898 0.00000 0.00000 0.00000 - C 1.90768 1.35510 10.14940 0.04594 -0.06143 0.03797 1224.25762 -342.97244 -594.76627 0.01816 0.00000 0.00000 0.00000 - C 3.36406 1.31651 10.24900 -0.02554 -0.04881 -0.02642 1080.75872 1276.89080 86.25365 -0.03072 0.00000 0.00000 0.00000 - C 7.24160 2.34516 -0.29224 0.07564 0.04363 0.01723 -790.22451 -860.41273 -1175.07876 -0.00518 0.00000 0.00000 0.00000 - C 1.53211 2.33753 -0.30988 0.07153 0.05648 0.02843 170.26720 1285.35821 983.93847 0.01767 0.00000 0.00000 0.00000 - C -0.53273 3.62878 -0.20075 -0.03273 -0.01000 -0.00334 -362.71995 1599.68826 446.59784 -0.02222 0.00000 0.00000 0.00000 - C 0.86755 3.56033 -0.16174 0.01342 0.05017 -0.01747 -925.78684 -824.16695 743.36610 -0.00993 0.00000 0.00000 0.00000 - C 1.27802 2.54735 10.35740 -0.04248 0.03089 -0.03498 114.65548 -259.72007 -492.50055 0.03442 0.00000 0.00000 0.00000 - C 4.06157 2.50920 10.04165 0.07011 -0.02371 0.02629 39.82829 947.35181 294.98443 0.02097 0.00000 0.00000 0.00000 - C 2.00262 3.78286 10.35270 -0.00729 0.00360 -0.01784 885.08226 -688.11148 -793.79098 -0.04162 0.00000 0.00000 0.00000 - C 3.51684 3.71598 10.19020 -0.16415 0.03296 0.01674 660.61533 -1193.29304 442.07586 0.04539 0.00000 0.00000 0.00000 - C 3.00990 -0.05351 -0.31359 0.04588 -0.01443 0.01859 -1111.21851 665.48843 -658.06641 0.01271 0.00000 0.00000 0.00000 - C 5.82925 -0.08566 -0.25697 0.04517 0.02770 -0.00486 -263.50025 -516.45868 1266.75634 0.03286 0.00000 0.00000 0.00000 - C 3.71083 1.22662 -0.24553 0.04002 -0.08930 -0.02523 116.96305 -1182.65916 -1971.56085 0.00116 0.00000 0.00000 0.00000 - C 5.16896 1.09346 -0.42213 -0.05128 0.10652 0.04976 -1087.89293 -829.35719 -2699.86853 -0.02792 0.00000 0.00000 0.00000 - C 5.54972 0.09802 10.13465 -0.06804 0.01639 0.03760 211.26201 -504.75562 -770.39902 -0.00258 0.00000 0.00000 0.00000 - C -0.26617 0.06545 10.49349 0.09465 -0.01902 -0.03925 193.20618 89.92532 1337.17519 0.01402 0.00000 0.00000 0.00000 - C 6.16303 1.35687 10.19404 0.05308 -0.01142 -0.00509 994.26414 957.32818 -267.51174 -0.00541 0.00000 0.00000 0.00000 - C 7.64435 1.25492 10.26311 -0.05787 0.06903 0.00056 2040.72417 379.74245 31.54210 0.01505 0.00000 0.00000 0.00000 - C 2.99921 2.38383 -0.17394 -0.02920 0.01715 -0.02651 -1731.04289 627.74443 440.16669 0.00649 0.00000 0.00000 0.00000 - C 5.87850 2.42219 -0.21022 -0.03213 -0.06488 -0.02482 -137.05116 -612.13075 -762.54363 0.00760 0.00000 0.00000 0.00000 - C 3.69812 3.57878 -0.27460 0.03993 0.05750 0.01888 391.17848 -1259.81687 859.05985 -0.02232 0.00000 0.00000 0.00000 - C 5.17544 3.64197 -0.14675 -0.05763 -0.05198 -0.02255 -1724.99371 -400.05012 -879.08727 -0.01116 0.00000 0.00000 0.00000 - C 5.49089 2.60527 10.13702 0.00693 -0.04282 0.00168 172.40542 -619.09037 -1963.54075 -0.01307 0.00000 0.00000 0.00000 - C -0.16785 2.48747 10.17865 0.00548 0.04168 0.04933 -26.01296 193.51850 1273.41124 -0.03756 0.00000 0.00000 0.00000 - C 6.22988 3.81084 10.29094 -0.01215 -0.02312 -0.02210 1107.62727 -893.64191 1711.00256 0.01407 0.00000 0.00000 0.00000 - C 7.62744 3.76173 10.37792 -0.00138 -0.04823 -0.01187 417.01585 46.15988 659.48917 0.00844 0.00000 0.00000 0.00000 -32 -time= 294.000 (fs) Energy= -186.42640 (Hartree) Temperature= 1417.543 (Given Temp.= 805.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.26136 0.00005 -0.23344 0.00410 -0.10610 0.00674 -246.06010 -1446.40458 -428.59525 0.00654 0.00000 0.00000 0.00000 - C 1.65080 -0.07039 -0.18821 -0.07035 -0.02581 -0.01109 -1238.47438 2163.26013 -383.73509 -0.00546 0.00000 0.00000 0.00000 - C -0.49743 1.10407 -0.26160 -0.02256 0.07936 -0.00960 -628.97212 269.99735 1164.07146 0.00821 0.00000 0.00000 0.00000 - C 0.92010 1.15903 -0.27855 -0.03116 -0.06394 0.00736 -567.75958 239.40144 1180.50273 0.01102 0.00000 0.00000 0.00000 - C 1.21675 0.08497 10.29101 0.01765 -0.00835 0.01862 728.63958 -48.51311 1327.76535 -0.03142 0.00000 0.00000 0.00000 - C 4.04924 0.03198 10.29362 0.08574 0.06259 -0.03539 119.25563 1666.55634 -396.35300 -0.01358 0.00000 0.00000 0.00000 - C 1.92234 1.34895 10.14482 0.03317 -0.05047 0.04143 1465.89956 -615.39520 -458.11084 0.01435 0.00000 0.00000 0.00000 - C 3.37422 1.32772 10.24878 -0.02984 -0.05612 -0.02725 1015.46211 1121.17999 -21.81938 -0.02591 0.00000 0.00000 0.00000 - C 7.23658 2.33806 -0.30373 0.07451 0.05113 0.02255 -502.35104 -710.22298 -1148.59213 -0.00708 0.00000 0.00000 0.00000 - C 1.53690 2.35326 -0.29846 0.05492 0.03455 0.02636 478.46537 1573.84395 1142.29141 0.02076 0.00000 0.00000 0.00000 - C -0.53788 3.64498 -0.19625 -0.03218 -0.03263 -0.00586 -514.94675 1620.23631 449.97139 -0.01973 0.00000 0.00000 0.00000 - C 0.85850 3.55388 -0.15475 0.01491 0.07169 -0.01674 -905.54799 -644.99946 698.79317 -0.01052 0.00000 0.00000 0.00000 - C 1.27742 2.54595 10.35080 -0.03326 0.02499 -0.03407 -59.96262 -139.70612 -659.33671 0.03224 0.00000 0.00000 0.00000 - C 4.06494 2.51804 10.04582 0.07737 -0.03715 0.02099 336.91038 884.56277 417.31873 0.02802 0.00000 0.00000 0.00000 - C 2.01151 3.77586 10.34370 -0.01262 0.00450 -0.01301 889.02314 -699.94368 -900.21731 -0.03824 0.00000 0.00000 0.00000 - C 3.51679 3.70497 10.19550 -0.15977 0.07154 0.01765 -5.46886 -1101.16792 529.92039 0.04255 0.00000 0.00000 0.00000 - C 3.00028 -0.04721 -0.31965 0.05038 -0.02464 0.01900 -961.42127 630.76145 -605.59580 0.01129 0.00000 0.00000 0.00000 - C 5.82842 -0.08986 -0.24402 0.03171 0.02548 -0.01285 -83.43148 -419.93604 1295.88004 0.02693 0.00000 0.00000 0.00000 - C 3.71374 1.21056 -0.26708 0.01746 -0.06175 -0.02109 290.24496 -1605.48110 -2155.30356 0.00084 0.00000 0.00000 0.00000 - C 5.15550 1.08934 -0.44809 -0.03465 0.09710 0.05520 -1346.72936 -412.82118 -2596.04389 -0.02741 0.00000 0.00000 0.00000 - C 5.54905 0.09346 10.12823 -0.05554 0.02233 0.04165 -67.28440 -455.48040 -642.18553 -0.00734 0.00000 0.00000 0.00000 - C -0.26017 0.06559 10.50573 0.09604 -0.01713 -0.04058 599.75780 13.26468 1224.05940 0.00876 0.00000 0.00000 0.00000 - C 6.17560 1.36634 10.19104 0.04680 -0.02987 -0.00793 1256.98925 946.70560 -299.53415 -0.00585 0.00000 0.00000 0.00000 - C 7.66312 1.26177 10.26346 -0.06932 0.06123 0.00302 1876.78269 685.64592 35.06749 0.01641 0.00000 0.00000 0.00000 - C 2.97999 2.39108 -0.17049 -0.00117 -0.00384 -0.02790 -1922.04906 724.64948 345.57496 0.00265 0.00000 0.00000 0.00000 - C 5.87572 2.41309 -0.21919 -0.04029 -0.05889 -0.02756 -277.90568 -909.65019 -897.15462 0.00660 0.00000 0.00000 0.00000 - C 3.70387 3.56811 -0.26487 0.01815 0.06882 0.01357 574.83410 -1066.83714 972.28029 -0.01690 0.00000 0.00000 0.00000 - C 5.15508 3.63562 -0.15684 -0.03360 -0.05053 -0.01823 -2035.61498 -634.89162 -1008.71287 -0.00776 0.00000 0.00000 0.00000 - C 5.49297 2.59703 10.11669 0.01466 -0.03143 0.00951 208.34201 -823.89141 -2033.53453 -0.01227 0.00000 0.00000 0.00000 - C -0.16789 2.49124 10.19396 0.01491 0.04174 0.04427 -3.96808 376.80477 1531.21350 -0.03065 0.00000 0.00000 0.00000 - C 6.24088 3.80058 10.30779 -0.02694 -0.01405 -0.03019 1099.80769 -1026.17214 1684.86853 0.01156 0.00000 0.00000 0.00000 - C 7.63171 3.76018 10.38427 0.00096 -0.04426 -0.00851 427.53349 -155.35592 635.24581 0.01137 0.00000 0.00000 0.00000 -32 -time= 295.000 (fs) Energy= -186.43744 (Hartree) Temperature= 1592.342 (Given Temp.= 804.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.25899 -0.01935 -0.23758 0.00407 -0.07483 0.01000 -237.03906 -1940.53824 -414.56077 0.00971 0.00000 0.00000 0.00000 - C 1.63505 -0.04912 -0.19265 -0.05632 -0.04511 -0.00743 -1575.45420 2126.77733 -443.12744 -0.00533 0.00000 0.00000 0.00000 - C -0.50488 1.11020 -0.24998 -0.02389 0.06395 -0.01255 -744.78492 612.57144 1162.47370 0.00444 0.00000 0.00000 0.00000 - C 0.91293 1.15881 -0.26605 -0.02938 -0.03878 0.00481 -717.66310 -21.39676 1250.73147 0.01095 0.00000 0.00000 0.00000 - C 1.22502 0.08412 10.30551 0.02065 -0.01053 0.01407 827.06440 -85.24957 1450.25064 -0.03057 0.00000 0.00000 0.00000 - C 4.05407 0.05183 10.28804 0.07935 0.03290 -0.03486 483.58612 1985.12072 -558.29812 -0.01677 0.00000 0.00000 0.00000 - C 1.93888 1.34047 10.14183 0.01732 -0.03659 0.04433 1654.10605 -848.06163 -299.21293 0.00974 0.00000 0.00000 0.00000 - C 3.38345 1.33694 10.24741 -0.03072 -0.05948 -0.02785 923.84068 922.61551 -137.10943 -0.01945 0.00000 0.00000 0.00000 - C 7.23452 2.33287 -0.31465 0.06722 0.05622 0.02750 -205.90023 -518.98626 -1092.07759 -0.00923 0.00000 0.00000 0.00000 - C 1.54415 2.37098 -0.28555 0.03295 0.01009 0.02361 725.20521 1771.45265 1291.11338 0.02286 0.00000 0.00000 0.00000 - C -0.54456 3.66036 -0.19184 -0.02705 -0.05657 -0.00809 -667.36496 1537.02986 440.29674 -0.01481 0.00000 0.00000 0.00000 - C 0.84977 3.55023 -0.14823 0.01500 0.08991 -0.01591 -873.03383 -365.13601 651.69450 -0.01124 0.00000 0.00000 0.00000 - C 1.27541 2.54556 10.34256 -0.02108 0.01673 -0.03259 -201.78138 -39.31992 -824.52174 0.02810 0.00000 0.00000 0.00000 - C 4.07167 2.52562 10.05101 0.07737 -0.04478 0.01636 673.31579 757.86327 519.42013 0.03293 0.00000 0.00000 0.00000 - C 2.02017 3.76881 10.33385 -0.01908 0.00518 -0.00783 865.55396 -704.33308 -984.87149 -0.03249 0.00000 0.00000 0.00000 - C 3.51001 3.69659 10.20172 -0.14690 0.10173 0.01697 -677.25030 -837.13342 621.72985 0.03694 0.00000 0.00000 0.00000 - C 2.99247 -0.04173 -0.32511 0.04944 -0.03404 0.01955 -781.67356 548.17006 -545.91889 0.00828 0.00000 0.00000 0.00000 - C 5.82889 -0.09312 -0.23117 0.01467 0.02130 -0.02149 47.05140 -326.83222 1285.02980 0.01793 0.00000 0.00000 0.00000 - C 3.71747 1.19138 -0.29024 -0.00615 -0.03303 -0.01545 373.25528 -1918.52411 -2315.73880 0.00222 0.00000 0.00000 0.00000 - C 5.14012 1.08915 -0.47260 -0.01294 0.08195 0.06014 -1537.24582 -18.43648 -2450.46109 -0.02578 0.00000 0.00000 0.00000 - C 5.54602 0.08970 10.12335 -0.04023 0.02606 0.04511 -303.00131 -376.80502 -488.48782 -0.01187 0.00000 0.00000 0.00000 - C -0.24994 0.06500 10.51667 0.09183 -0.01253 -0.04232 1023.40407 -58.31191 1094.24080 0.00174 0.00000 0.00000 0.00000 - C 6.19056 1.37487 10.18761 0.03886 -0.04666 -0.01048 1495.54100 852.66186 -342.86289 -0.00515 0.00000 0.00000 0.00000 - C 7.67960 1.27143 10.26395 -0.07584 0.04733 0.00621 1647.86044 965.85453 48.94032 0.01641 0.00000 0.00000 0.00000 - C 2.96008 2.39840 -0.16809 0.02946 -0.02074 -0.02941 -1991.01244 732.63244 239.78596 -0.00115 0.00000 0.00000 0.00000 - C 5.87115 2.40122 -0.22962 -0.04542 -0.05026 -0.02992 -456.52145 -1187.49596 -1042.87240 0.00485 0.00000 0.00000 0.00000 - C 3.71057 3.55998 -0.25426 -0.00788 0.07476 0.00804 670.23374 -813.11771 1061.67551 -0.01039 0.00000 0.00000 0.00000 - C 5.13263 3.62693 -0.16803 -0.00358 -0.04481 -0.01353 -2244.67081 -868.43640 -1118.95418 -0.00332 0.00000 0.00000 0.00000 - C 5.49574 2.58720 10.09608 0.02257 -0.01864 0.01751 276.87057 -983.44030 -2061.27391 -0.01009 0.00000 0.00000 0.00000 - C -0.16730 2.49689 10.21164 0.02335 0.04011 0.03824 58.53579 564.78594 1768.27134 -0.02160 0.00000 0.00000 0.00000 - C 6.25111 3.78938 10.32393 -0.04112 -0.00480 -0.03805 1023.17824 -1119.40566 1614.06529 0.00746 0.00000 0.00000 0.00000 - C 7.63617 3.75671 10.39047 0.00364 -0.03595 -0.00496 445.79465 -346.57493 620.63007 0.01467 0.00000 0.00000 0.00000 -32 -time= 296.000 (fs) Energy= -186.44413 (Hartree) Temperature= 1738.594 (Given Temp.= 803.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.25673 -0.04239 -0.24141 0.00090 -0.03544 0.01280 -226.13957 -2303.96179 -383.31744 0.01322 0.00000 0.00000 0.00000 - C 1.61653 -0.02919 -0.19750 -0.03719 -0.06492 -0.00388 -1851.96109 1992.67808 -485.61643 -0.00498 0.00000 0.00000 0.00000 - C -0.51352 1.11916 -0.23858 -0.02397 0.04413 -0.01521 -864.05321 896.17562 1139.92106 0.00004 0.00000 0.00000 0.00000 - C 0.90434 1.15697 -0.25302 -0.02836 -0.01016 0.00243 -859.24332 -184.36046 1303.15630 0.01137 0.00000 0.00000 0.00000 - C 1.23437 0.08281 10.32098 0.02314 -0.01224 0.00923 934.83855 -131.55715 1546.58489 -0.02817 0.00000 0.00000 0.00000 - C 4.06236 0.07357 10.28085 0.06945 0.00387 -0.03282 828.31349 2174.06662 -718.64301 -0.01792 0.00000 0.00000 0.00000 - C 1.95658 1.33024 10.14062 -0.00033 -0.02151 0.04633 1769.27463 -1023.17340 -121.24056 0.00471 0.00000 0.00000 0.00000 - C 3.39164 1.34392 10.24484 -0.02811 -0.05845 -0.02813 818.99987 697.31153 -257.23779 -0.01153 0.00000 0.00000 0.00000 - C 7.23522 2.32990 -0.32470 0.05423 0.05910 0.03183 70.27626 -296.94449 -1005.03614 -0.01184 0.00000 0.00000 0.00000 - C 1.55297 2.38957 -0.27132 0.00693 -0.01297 0.02051 881.87753 1859.36078 1423.32933 0.02410 0.00000 0.00000 0.00000 - C -0.55254 3.67375 -0.18767 -0.01729 -0.08176 -0.00980 -797.87367 1339.74026 417.81063 -0.00771 0.00000 0.00000 0.00000 - C 0.84144 3.55025 -0.14221 0.01453 0.10336 -0.01513 -832.72841 1.95428 601.89989 -0.01285 0.00000 0.00000 0.00000 - C 1.27245 2.54585 10.33274 -0.00700 0.00735 -0.03030 -295.28766 29.70341 -982.20843 0.02228 0.00000 0.00000 0.00000 - C 4.08182 2.53152 10.05703 0.06867 -0.04408 0.01293 1014.66261 589.85080 601.36529 0.03468 0.00000 0.00000 0.00000 - C 2.02825 3.76181 10.32342 -0.02705 0.00610 -0.00242 807.95912 -700.81924 -1043.01034 -0.02452 0.00000 0.00000 0.00000 - C 3.49692 3.69227 10.20881 -0.12409 0.11781 0.01405 -1309.94241 -432.71133 708.85928 0.02912 0.00000 0.00000 0.00000 - C 2.98652 -0.03753 -0.32989 0.04352 -0.04254 0.02021 -594.81143 419.73078 -478.09355 0.00374 0.00000 0.00000 0.00000 - C 5.82998 -0.09558 -0.21888 -0.00331 0.01557 -0.03053 109.67734 -246.07081 1228.17854 0.00644 0.00000 0.00000 0.00000 - C 3.72104 1.17031 -0.31464 -0.02868 -0.00535 -0.00889 357.10431 -2106.31566 -2440.11751 0.00553 0.00000 0.00000 0.00000 - C 5.12381 1.09239 -0.49521 0.01177 0.06305 0.06430 -1631.08183 324.28407 -2261.75119 -0.02309 0.00000 0.00000 0.00000 - C 5.54123 0.08692 10.12022 -0.02288 0.02770 0.04753 -479.31282 -277.37756 -312.12534 -0.01616 0.00000 0.00000 0.00000 - C -0.23559 0.06388 10.52612 0.08260 -0.00605 -0.04422 1434.31646 -112.30237 945.23856 -0.00637 0.00000 0.00000 0.00000 - C 6.20753 1.38166 10.18366 0.02963 -0.06068 -0.01257 1696.81299 679.23247 -395.56390 -0.00353 0.00000 0.00000 0.00000 - C 7.69332 1.28332 10.26471 -0.07749 0.02907 0.00985 1372.71515 1188.96806 76.25185 0.01498 0.00000 0.00000 0.00000 - C 2.94089 2.40505 -0.16686 0.06054 -0.03240 -0.03072 -1918.98809 664.65328 122.84990 -0.00442 0.00000 0.00000 0.00000 - C 5.86457 2.38693 -0.24157 -0.04685 -0.03938 -0.03172 -658.50843 -1428.61075 -1195.02757 0.00234 0.00000 0.00000 0.00000 - C 3.71712 3.55477 -0.24303 -0.03696 0.07575 0.00259 654.50556 -520.99739 1122.74349 -0.00362 0.00000 0.00000 0.00000 - C 5.10946 3.61615 -0.18007 0.03036 -0.03603 -0.00866 -2317.55815 -1078.49383 -1204.44989 0.00173 0.00000 0.00000 0.00000 - C 5.49952 2.57633 10.07567 0.03017 -0.00555 0.02549 378.49728 -1086.86099 -2041.06314 -0.00649 0.00000 0.00000 0.00000 - C -0.16572 2.50436 10.23138 0.03026 0.03624 0.03147 157.81666 747.32006 1974.02701 -0.01096 0.00000 0.00000 0.00000 - C 6.25988 3.77770 10.33889 -0.05298 0.00414 -0.04527 877.33772 -1168.38204 1496.37871 0.00210 0.00000 0.00000 0.00000 - C 7.64090 3.75165 10.39663 0.00596 -0.02373 -0.00132 472.50460 -506.09081 615.90751 0.01778 0.00000 0.00000 0.00000 -32 -time= 297.000 (fs) Energy= -186.44369 (Hartree) Temperature= 1820.382 (Given Temp.= 802.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.25446 -0.06730 -0.24478 -0.00661 0.00866 0.01490 -226.25644 -2490.81940 -336.45533 0.01691 0.00000 0.00000 0.00000 - C 1.59615 -0.01164 -0.20260 -0.01544 -0.08403 -0.00065 -2038.45554 1755.79988 -510.04452 -0.00447 0.00000 0.00000 0.00000 - C -0.52330 1.13011 -0.22762 -0.02198 0.02251 -0.01748 -978.67760 1095.37110 1095.85167 -0.00414 0.00000 0.00000 0.00000 - C 0.89441 1.15467 -0.23966 -0.02829 0.01862 0.00042 -992.09795 -229.84884 1335.40596 0.01229 0.00000 0.00000 0.00000 - C 1.24484 0.08096 10.33709 0.02485 -0.01338 0.00427 1047.17901 -184.82303 1611.33590 -0.02450 0.00000 0.00000 0.00000 - C 4.07367 0.09585 10.27217 0.05618 -0.02259 -0.02928 1131.92169 2227.11783 -867.68848 -0.01683 0.00000 0.00000 0.00000 - C 1.97455 1.31894 10.14132 -0.01831 -0.00668 0.04710 1797.89716 -1130.20731 69.88343 -0.00042 0.00000 0.00000 0.00000 - C 3.39880 1.34857 10.24105 -0.02234 -0.05301 -0.02812 715.69548 465.43964 -378.88583 -0.00249 0.00000 0.00000 0.00000 - C 7.23820 2.32935 -0.33359 0.03692 0.05984 0.03526 297.55304 -55.56513 -889.37311 -0.01498 0.00000 0.00000 0.00000 - C 1.56222 2.40794 -0.25599 -0.02120 -0.03174 0.01740 925.70584 1836.82741 1532.99934 0.02453 0.00000 0.00000 0.00000 - C -0.56137 3.68397 -0.18382 -0.00364 -0.10716 -0.01080 -883.51607 1021.55787 384.03867 0.00087 0.00000 0.00000 0.00000 - C 0.83358 3.55458 -0.13672 0.01441 0.11083 -0.01451 -786.30060 432.96962 549.04959 -0.01561 0.00000 0.00000 0.00000 - C 1.26916 2.54646 10.32148 0.00764 -0.00206 -0.02701 -329.51023 60.85869 -1125.20370 0.01530 0.00000 0.00000 0.00000 - C 4.09500 2.53568 10.06368 0.05132 -0.03524 0.01074 1318.20632 416.04943 665.48400 0.03294 0.00000 0.00000 0.00000 - C 2.03534 3.75493 10.31271 -0.03689 0.00766 0.00304 708.86716 -687.29387 -1070.80367 -0.01470 0.00000 0.00000 0.00000 - C 3.47842 3.69278 10.21660 -0.09071 0.11853 0.00893 -1849.59153 51.16208 779.47257 0.01983 0.00000 0.00000 0.00000 - C 2.98228 -0.03503 -0.33391 0.03385 -0.05000 0.02092 -423.46694 249.48835 -401.91908 -0.00164 0.00000 0.00000 0.00000 - C 5.83096 -0.09744 -0.20767 -0.01973 0.00884 -0.03933 97.74245 -185.30992 1121.72018 -0.00646 0.00000 0.00000 0.00000 - C 3.72347 1.14867 -0.33982 -0.04828 0.02005 -0.00231 243.55152 -2164.38279 -2518.57037 0.01022 0.00000 0.00000 0.00000 - C 5.10772 1.09832 -0.51553 0.03659 0.04233 0.06744 -1609.68480 592.68330 -2032.00157 -0.01941 0.00000 0.00000 0.00000 - C 5.53540 0.08526 10.11903 -0.00428 0.02732 0.04867 -582.87121 -166.60320 -119.24054 -0.02003 0.00000 0.00000 0.00000 - C -0.21756 0.06249 10.53389 0.06932 0.00115 -0.04588 1803.06506 -139.44180 776.91982 -0.01472 0.00000 0.00000 0.00000 - C 6.22602 1.38604 10.17911 0.01938 -0.07109 -0.01408 1849.11824 437.76282 -454.69246 -0.00130 0.00000 0.00000 0.00000 - C 7.70405 1.29662 10.26590 -0.07448 0.00890 0.01359 1072.87407 1330.36085 118.60775 0.01222 0.00000 0.00000 0.00000 - C 2.92390 2.41046 -0.16689 0.08944 -0.03933 -0.03162 -1699.13995 540.83262 -3.16525 -0.00698 0.00000 0.00000 0.00000 - C 5.85592 2.37076 -0.25505 -0.04438 -0.02633 -0.03275 -865.05500 -1617.05116 -1347.55138 -0.00053 0.00000 0.00000 0.00000 - C 3.72223 3.55263 -0.23150 -0.06634 0.07270 -0.00250 511.49555 -213.98628 1152.58658 0.00270 0.00000 0.00000 0.00000 - C 5.08715 3.60368 -0.19268 0.06481 -0.02567 -0.00405 -2230.29613 -1247.04342 -1261.00781 0.00670 0.00000 0.00000 0.00000 - C 5.50463 2.56504 10.05597 0.03698 0.00670 0.03316 510.70261 -1128.46007 -1969.39405 -0.00180 0.00000 0.00000 0.00000 - C -0.16286 2.51347 10.25277 0.03514 0.02970 0.02420 286.66513 911.11418 2138.75776 0.00038 0.00000 0.00000 0.00000 - C 6.26659 3.76599 10.35222 -0.06101 0.01232 -0.05151 671.31684 -1170.95213 1333.03532 -0.00407 0.00000 0.00000 0.00000 - C 7.64595 3.74552 10.40284 0.00710 -0.00833 0.00226 505.36281 -613.60730 620.84861 0.02018 0.00000 0.00000 0.00000 -32 -time= 298.000 (fs) Energy= -186.43613 (Hartree) Temperature= 1819.911 (Given Temp.= 801.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.25191 -0.09204 -0.24755 -0.01788 0.05279 0.01630 -255.38426 -2473.52200 -277.17877 0.02027 0.00000 0.00000 0.00000 - C 1.57497 0.00257 -0.20777 0.00597 -0.10029 0.00214 -2117.75853 1420.22395 -516.61754 -0.00382 0.00000 0.00000 0.00000 - C -0.53408 1.14208 -0.21731 -0.01800 0.00125 -0.01921 -1077.21554 1196.97013 1031.46360 -0.00731 0.00000 0.00000 0.00000 - C 0.88325 1.15313 -0.22619 -0.02832 0.04437 -0.00105 -1116.91839 -154.29355 1347.07125 0.01353 0.00000 0.00000 0.00000 - C 1.25642 0.07854 10.35350 0.02542 -0.01386 -0.00068 1158.11218 -241.73413 1641.04844 -0.01991 0.00000 0.00000 0.00000 - C 4.08741 0.11735 10.26222 0.03982 -0.04531 -0.02452 1373.54694 2150.02433 -995.72857 -0.01373 0.00000 0.00000 0.00000 - C 1.99191 1.30727 10.14398 -0.03501 0.00676 0.04661 1735.35873 -1166.39933 265.80506 -0.00547 0.00000 0.00000 0.00000 - C 3.40508 1.35106 10.23607 -0.01417 -0.04385 -0.02775 628.31528 248.92673 -498.46005 0.00701 0.00000 0.00000 0.00000 - C 7.24273 2.33127 -0.34109 0.01724 0.05840 0.03753 453.00032 192.35525 -749.75792 -0.01848 0.00000 0.00000 0.00000 - C 1.57067 2.42513 -0.23982 -0.04849 -0.04485 0.01460 844.65846 1718.83488 1616.60785 0.02402 0.00000 0.00000 0.00000 - C -0.57042 3.68981 -0.18040 0.01181 -0.13007 -0.01107 -905.22499 584.49398 342.03507 0.00994 0.00000 0.00000 0.00000 - C 0.82625 3.56354 -0.13179 0.01549 0.11155 -0.01411 -732.39681 896.14527 492.88857 -0.01906 0.00000 0.00000 0.00000 - C 1.26616 2.54699 10.30903 0.02153 -0.01074 -0.02269 -300.28105 52.74855 -1245.77731 0.00777 0.00000 0.00000 0.00000 - C 4.11041 2.53841 10.07083 0.02749 -0.02115 0.00957 1541.05306 272.93162 714.96947 0.02814 0.00000 0.00000 0.00000 - C 2.04095 3.74833 10.30205 -0.04857 0.00996 0.00828 561.08742 -660.64436 -1066.26158 -0.00359 0.00000 0.00000 0.00000 - C 3.45602 3.69821 10.22483 -0.04816 0.10698 0.00217 -2239.89141 543.44066 822.29794 0.00986 0.00000 0.00000 0.00000 - C 2.97942 -0.03459 -0.33709 0.02188 -0.05603 0.02159 -286.18068 43.83887 -318.15043 -0.00689 0.00000 0.00000 0.00000 - C 5.83113 -0.09894 -0.19800 -0.03261 0.00167 -0.04733 16.57560 -150.02601 966.81504 -0.01936 0.00000 0.00000 0.00000 - C 3.72392 1.12770 -0.36529 -0.06312 0.04246 0.00375 45.00799 -2097.36990 -2547.03947 0.01507 0.00000 0.00000 0.00000 - C 5.09302 1.10605 -0.53321 0.05805 0.02119 0.06928 -1469.87553 772.77830 -1767.37852 -0.01492 0.00000 0.00000 0.00000 - C 5.52935 0.08471 10.11985 0.01496 0.02513 0.04844 -604.98248 -54.48812 81.79388 -0.02316 0.00000 0.00000 0.00000 - C -0.19652 0.06113 10.53982 0.05300 0.00800 -0.04684 2104.21806 -135.69709 592.29034 -0.02249 0.00000 0.00000 0.00000 - C 6.24545 1.38750 10.17395 0.00830 -0.07739 -0.01495 1943.36961 146.01307 -516.56851 0.00124 0.00000 0.00000 0.00000 - C 7.71177 1.31040 10.26765 -0.06703 -0.01067 0.01707 771.81866 1377.22884 175.82382 0.00847 0.00000 0.00000 0.00000 - C 2.91049 2.41427 -0.16824 0.11292 -0.04285 -0.03216 -1340.68653 381.63606 -134.47486 -0.00888 0.00000 0.00000 0.00000 - C 5.84536 2.35338 -0.26998 -0.03837 -0.01129 -0.03264 -1055.68721 -1738.40582 -1493.59162 -0.00311 0.00000 0.00000 0.00000 - C 3.72463 3.55349 -0.21999 -0.09166 0.06668 -0.00701 240.02564 86.11897 1150.78941 0.00816 0.00000 0.00000 0.00000 - C 5.06737 3.59005 -0.20556 0.09518 -0.01498 -0.00019 -1978.00713 -1362.90891 -1287.30257 0.01083 0.00000 0.00000 0.00000 - C 5.51131 2.55395 10.03751 0.04239 0.01734 0.04005 667.97068 -1109.09121 -1846.55860 0.00332 0.00000 0.00000 0.00000 - C -0.15851 2.52388 10.27532 0.03764 0.02021 0.01652 434.65120 1041.20132 2255.13326 0.01147 0.00000 0.00000 0.00000 - C 6.27083 3.75470 10.36351 -0.06428 0.01956 -0.05649 423.13610 -1128.57382 1129.18882 -0.01048 0.00000 0.00000 0.00000 - C 7.65134 3.73899 10.40919 0.00663 0.00905 0.00559 538.58463 -652.75653 634.82451 0.02154 0.00000 0.00000 0.00000 -32 -time= 299.000 (fs) Energy= -186.42460 (Hartree) Temperature= 1746.533 (Given Temp.= 800.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.24862 -0.11454 -0.24965 -0.03019 0.09122 0.01708 -328.74329 -2250.67542 -209.42870 0.02256 0.00000 0.00000 0.00000 - C 1.55408 0.01260 -0.21284 0.02417 -0.11072 0.00451 -2088.98983 1003.22971 -506.85296 -0.00310 0.00000 0.00000 0.00000 - C -0.54557 1.15408 -0.20781 -0.01267 -0.01793 -0.02037 -1149.45901 1199.81058 950.00251 -0.00890 0.00000 0.00000 0.00000 - C 0.87093 1.15342 -0.21279 -0.02693 0.06403 -0.00198 -1231.73296 29.26612 1340.00314 0.01473 0.00000 0.00000 0.00000 - C 1.26903 0.07556 10.36985 0.02454 -0.01365 -0.00554 1260.83414 -298.51317 1634.92578 -0.01487 0.00000 0.00000 0.00000 - C 4.10276 0.13693 10.25126 0.02100 -0.06369 -0.01907 1535.35279 1958.67929 -1095.19118 -0.00916 0.00000 0.00000 0.00000 - C 2.00778 1.29591 10.14855 -0.04905 0.01835 0.04488 1587.36258 -1136.21895 457.71164 -0.01027 0.00000 0.00000 0.00000 - C 3.41077 1.35173 10.22994 -0.00483 -0.03217 -0.02700 568.54299 67.32642 -612.20301 0.01610 0.00000 0.00000 0.00000 - C 7.24796 2.33560 -0.34703 -0.00249 0.05456 0.03864 523.32897 433.19853 -593.38708 -0.02170 0.00000 0.00000 0.00000 - C 1.57710 2.44043 -0.22308 -0.07111 -0.05227 0.01229 642.73038 1530.21497 1673.67326 0.02222 0.00000 0.00000 0.00000 - C -0.57897 3.69027 -0.17745 0.02566 -0.14595 -0.01086 -854.68720 46.10029 295.54902 0.01836 0.00000 0.00000 0.00000 - C 0.81958 3.57709 -0.12746 0.01813 0.10523 -0.01377 -666.99865 1355.15335 433.53000 -0.02209 0.00000 0.00000 0.00000 - C 1.26405 2.54707 10.29565 0.03342 -0.01827 -0.01743 -210.76245 8.29850 -1337.18275 0.00019 0.00000 0.00000 0.00000 - C 4.12693 2.54026 10.07836 0.00093 -0.00598 0.00872 1651.58821 185.04518 752.99131 0.02115 0.00000 0.00000 0.00000 - C 2.04454 3.74214 10.29175 -0.06125 0.01283 0.01298 359.37154 -618.23812 -1030.09911 0.00806 0.00000 0.00000 0.00000 - C 3.43168 3.70806 10.23312 -0.00000 0.08828 -0.00508 -2434.45935 984.27014 829.55732 0.00027 0.00000 0.00000 0.00000 - C 2.97747 -0.03647 -0.33937 0.00906 -0.06013 0.02217 -195.24029 -187.66107 -228.43560 -0.01091 0.00000 0.00000 0.00000 - C 5.82995 -0.10037 -0.19031 -0.04102 -0.00536 -0.05402 -118.14458 -142.84898 769.32966 -0.03087 0.00000 0.00000 0.00000 - C 3.72177 1.10852 -0.39056 -0.07172 0.06158 0.00912 -215.78440 -1917.89797 -2526.70210 0.01869 0.00000 0.00000 0.00000 - C 5.08074 1.11464 -0.54799 0.07280 0.00030 0.06966 -1227.25218 858.81508 -1477.86230 -0.00981 0.00000 0.00000 0.00000 - C 5.52393 0.08521 10.12267 0.03397 0.02130 0.04687 -541.99992 49.41762 281.61683 -0.02521 0.00000 0.00000 0.00000 - C -0.17333 0.06011 10.54379 0.03464 0.01372 -0.04679 2319.01718 -102.39241 397.57672 -0.02912 0.00000 0.00000 0.00000 - C 6.26519 1.38576 10.16817 -0.00338 -0.07952 -0.01523 1973.86808 -173.94517 -577.42536 0.00382 0.00000 0.00000 0.00000 - C 7.71670 1.32370 10.27011 -0.05550 -0.02771 0.02013 493.45456 1330.49437 245.89204 0.00423 0.00000 0.00000 0.00000 - C 2.90178 2.41631 -0.17091 0.12735 -0.04427 -0.03246 -871.68470 203.88873 -267.14655 -0.01018 0.00000 0.00000 0.00000 - C 5.83324 2.33556 -0.28624 -0.02949 0.00570 -0.03120 -1212.13219 -1781.66919 -1625.62417 -0.00472 0.00000 0.00000 0.00000 - C 3.72324 3.55711 -0.20880 -0.10790 0.05866 -0.01092 -139.06829 361.37809 1119.48163 0.01254 0.00000 0.00000 0.00000 - C 5.05156 3.57583 -0.21841 0.11648 -0.00471 0.00269 -1581.03381 -1422.14811 -1285.66802 0.01318 0.00000 0.00000 0.00000 - C 5.51973 2.54360 10.02073 0.04578 0.02560 0.04587 841.74249 -1035.32597 -1677.62125 0.00816 0.00000 0.00000 0.00000 - C -0.15262 2.53511 10.29851 0.03760 0.00810 0.00866 589.26964 1122.65750 2318.87083 0.02148 0.00000 0.00000 0.00000 - C 6.27239 3.74425 10.37245 -0.06246 0.02581 -0.06001 156.80646 -1045.58608 893.53981 -0.01653 0.00000 0.00000 0.00000 - C 7.65698 3.73285 10.41576 0.00451 0.02698 0.00844 564.90306 -614.12385 656.57861 0.02171 0.00000 0.00000 0.00000 -32 -time= 300.000 (fs) Energy= -186.41409 (Hartree) Temperature= 1633.585 (Given Temp.= 799.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.24413 -0.13306 -0.25102 -0.03967 0.11839 0.01766 -449.39330 -1851.52982 -137.08860 0.02294 0.00000 0.00000 0.00000 - C 1.53441 0.01797 -0.21767 0.03740 -0.11257 0.00651 -1967.32311 537.20662 -483.01827 -0.00264 0.00000 0.00000 0.00000 - C -0.55746 1.16521 -0.19925 -0.00711 -0.03387 -0.02098 -1189.31168 1113.29453 855.97328 -0.00855 0.00000 0.00000 0.00000 - C 0.85763 1.15634 -0.19962 -0.02270 0.07532 -0.00259 -1329.36630 292.29992 1317.44186 0.01520 0.00000 0.00000 0.00000 - C 1.28251 0.07204 10.38580 0.02200 -0.01272 -0.01026 1348.28973 -351.44290 1594.59913 -0.00987 0.00000 0.00000 0.00000 - C 4.11882 0.15369 10.23964 0.00101 -0.07723 -0.01340 1605.33318 1675.86272 -1162.07201 -0.00384 0.00000 0.00000 0.00000 - C 2.02147 1.28542 10.15493 -0.05915 0.02799 0.04211 1368.72835 -1048.61785 637.28687 -0.01448 0.00000 0.00000 0.00000 - C 3.41619 1.35108 10.22278 0.00428 -0.01949 -0.02584 542.60224 -65.69965 -716.82691 0.02389 0.00000 0.00000 0.00000 - C 7.25304 2.34213 -0.35131 -0.02050 0.04792 0.03859 507.49043 652.95287 -428.30115 -0.02369 0.00000 0.00000 0.00000 - C 1.58053 2.45342 -0.20602 -0.08542 -0.05519 0.01030 343.42758 1298.94320 1706.22584 0.01900 0.00000 0.00000 0.00000 - C -0.58637 3.68473 -0.17497 0.03430 -0.14975 -0.01053 -740.05563 -554.59801 247.62664 0.02489 0.00000 0.00000 0.00000 - C 0.81373 3.59483 -0.12374 0.02192 0.09209 -0.01336 -585.31384 1773.45334 372.16630 -0.02330 0.00000 0.00000 0.00000 - C 1.26334 2.54640 10.28171 0.04233 -0.02447 -0.01154 -71.08058 -66.91375 -1394.71573 -0.00687 0.00000 0.00000 0.00000 - C 4.14331 2.54185 10.08617 -0.02415 0.00696 0.00754 1637.80288 158.49330 780.69612 0.01324 0.00000 0.00000 0.00000 - C 2.04558 3.73656 10.28209 -0.07285 0.01586 0.01689 103.65318 -558.89180 -965.86248 0.01924 0.00000 0.00000 0.00000 - C 3.40759 3.72142 10.24112 0.04849 0.06728 -0.01178 -2408.50860 1336.83230 799.70015 -0.00808 0.00000 0.00000 0.00000 - C 2.97591 -0.04080 -0.34072 -0.00361 -0.06155 0.02256 -155.90854 -432.94244 -134.97001 -0.01275 0.00000 0.00000 0.00000 - C 5.82709 -0.10200 -0.18492 -0.04497 -0.01181 -0.05911 -285.56986 -163.37595 538.85965 -0.03969 0.00000 0.00000 0.00000 - C 3.71668 1.09208 -0.41518 -0.07322 0.07721 0.01373 -508.41443 -1644.18265 -2462.36459 0.01998 0.00000 0.00000 0.00000 - C 5.07160 1.12315 -0.55974 0.07836 -0.02027 0.06868 -914.77924 850.89000 -1175.74070 -0.00438 0.00000 0.00000 0.00000 - C 5.51997 0.08657 10.12738 0.05180 0.01606 0.04413 -396.53662 136.51433 471.24258 -0.02607 0.00000 0.00000 0.00000 - C -0.14896 0.05966 10.54580 0.01533 0.01798 -0.04561 2436.72887 -44.86298 200.77826 -0.03429 0.00000 0.00000 0.00000 - C 6.28458 1.38077 10.16183 -0.01542 -0.07757 -0.01489 1938.90848 -499.09158 -634.01947 0.00629 0.00000 0.00000 0.00000 - C 7.71930 1.33573 10.27337 -0.04054 -0.04111 0.02276 259.93294 1202.37221 325.93762 0.00008 0.00000 0.00000 0.00000 - C 2.89839 2.41651 -0.17489 0.12976 -0.04459 -0.03256 -338.65403 19.64913 -397.92034 -0.01106 0.00000 0.00000 0.00000 - C 5.82004 2.31817 -0.30360 -0.01822 0.02443 -0.02835 -1320.50010 -1739.21155 -1736.74607 -0.00484 0.00000 0.00000 0.00000 - C 3.71743 3.56310 -0.19817 -0.11097 0.04908 -0.01458 -581.34254 598.78429 1062.52017 0.01573 0.00000 0.00000 0.00000 - C 5.04071 3.56156 -0.23102 0.12473 0.00507 0.00471 -1085.16690 -1426.32983 -1261.04170 0.01315 0.00000 0.00000 0.00000 - C 5.52994 2.53441 10.00602 0.04635 0.03128 0.05055 1021.03004 -919.00155 -1471.23885 0.01192 0.00000 0.00000 0.00000 - C -0.14524 2.54655 10.32180 0.03504 -0.00569 0.00110 737.61025 1144.02251 2329.61435 0.02975 0.00000 0.00000 0.00000 - C 6.27138 3.73496 10.37882 -0.05590 0.03116 -0.06190 -101.73379 -928.27581 637.09902 -0.02167 0.00000 0.00000 0.00000 - C 7.66276 3.72788 10.42260 0.00129 0.04375 0.01059 577.42092 -496.60315 684.15905 0.02078 0.00000 0.00000 0.00000 -32 -time= 301.000 (fs) Energy= -186.40876 (Hartree) Temperature= 1520.763 (Given Temp.= 798.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.23809 -0.14638 -0.25164 -0.04307 0.13073 0.01838 -603.65292 -1332.56084 -62.35759 0.02098 0.00000 0.00000 0.00000 - C 1.51663 0.01863 -0.22214 0.04532 -0.10428 0.00831 -1778.03122 66.20319 -447.63823 -0.00263 0.00000 0.00000 0.00000 - C -0.56943 1.17476 -0.19170 -0.00227 -0.04590 -0.02117 -1196.64771 954.13056 754.18091 -0.00639 0.00000 0.00000 0.00000 - C 0.84365 1.16230 -0.18679 -0.01522 0.07744 -0.00319 -1397.97070 595.50451 1282.52334 0.01453 0.00000 0.00000 0.00000 - C 1.29665 0.06807 10.40103 0.01777 -0.01111 -0.01466 1413.70278 -397.09767 1523.16530 -0.00526 0.00000 0.00000 0.00000 - C 4.13462 0.16698 10.22769 -0.01855 -0.08593 -0.00805 1580.05403 1328.74592 -1195.79701 0.00153 0.00000 0.00000 0.00000 - C 2.03248 1.27628 10.16291 -0.06427 0.03571 0.03852 1101.32147 -914.71013 797.97493 -0.01782 0.00000 0.00000 0.00000 - C 3.42170 1.34963 10.21468 0.01172 -0.00717 -0.02430 550.17442 -144.33738 -809.67650 0.02989 0.00000 0.00000 0.00000 - C 7.25718 2.35051 -0.35393 -0.03568 0.03798 0.03753 414.19825 837.28693 -262.49299 -0.02379 0.00000 0.00000 0.00000 - C 1.58040 2.46391 -0.18885 -0.08917 -0.05502 0.00833 -12.81495 1049.02307 1716.97529 0.01438 0.00000 0.00000 0.00000 - C -0.59223 3.67315 -0.17297 0.03561 -0.13791 -0.01040 -585.98663 -1157.89686 199.80945 0.02866 0.00000 0.00000 0.00000 - C 0.80888 3.61601 -0.12063 0.02560 0.07253 -0.01267 -484.79471 2118.17579 310.48718 -0.02155 0.00000 0.00000 0.00000 - C 1.26437 2.54474 10.26754 0.04763 -0.02924 -0.00534 103.64085 -165.91346 -1416.55898 -0.01279 0.00000 0.00000 0.00000 - C 4.15839 2.54369 10.09414 -0.04443 0.01621 0.00574 1508.82414 184.11165 797.13441 0.00544 0.00000 0.00000 0.00000 - C 2.04361 3.73172 10.27330 -0.08010 0.01856 0.01975 -196.69766 -483.66190 -879.09911 0.02906 0.00000 0.00000 0.00000 - C 3.38593 3.73730 10.24849 0.09146 0.04717 -0.01733 -2165.69676 1587.95135 736.62322 -0.01503 0.00000 0.00000 0.00000 - C 2.97423 -0.04757 -0.34113 -0.01547 -0.05936 0.02264 -167.82202 -677.13944 -40.20886 -0.01218 0.00000 0.00000 0.00000 - C 5.82244 -0.10409 -0.18205 -0.04495 -0.01720 -0.06253 -464.54779 -208.77748 286.69771 -0.04495 0.00000 0.00000 0.00000 - C 3.70869 1.07910 -0.43879 -0.06799 0.08904 0.01758 -799.05892 -1297.71279 -2361.10233 0.01834 0.00000 0.00000 0.00000 - C 5.06583 1.13067 -0.56847 0.07400 -0.04066 0.06640 -576.97003 752.25549 -872.97305 0.00107 0.00000 0.00000 0.00000 - C 5.51819 0.08857 10.13381 0.06708 0.00973 0.04046 -177.07377 199.81649 643.23304 -0.02575 0.00000 0.00000 0.00000 - C -0.12441 0.05995 10.54590 -0.00398 0.02074 -0.04336 2454.85205 29.62578 10.09846 -0.03778 0.00000 0.00000 0.00000 - C 6.30298 1.37269 10.15500 -0.02730 -0.07208 -0.01404 1840.18378 -807.71158 -683.54337 0.00849 0.00000 0.00000 0.00000 - C 7.72019 1.34584 10.27750 -0.02313 -0.05052 0.02488 89.07325 1011.92453 413.06152 -0.00341 0.00000 0.00000 0.00000 - C 2.90038 2.41488 -0.18013 0.11908 -0.04419 -0.03225 199.13606 -163.37047 -524.14580 -0.01167 0.00000 0.00000 0.00000 - C 5.80633 2.30209 -0.32182 -0.00495 0.04429 -0.02416 -1370.91002 -1607.21803 -1821.19628 -0.00336 0.00000 0.00000 0.00000 - C 3.70717 3.57098 -0.18834 -0.09960 0.03776 -0.01842 -1025.26944 788.88448 983.15179 0.01785 0.00000 0.00000 0.00000 - C 5.03517 3.54777 -0.24321 0.11886 0.01462 0.00630 -554.30690 -1379.42165 -1218.77802 0.01071 0.00000 0.00000 0.00000 - C 5.54186 2.52667 9.99364 0.04352 0.03432 0.05410 1192.17300 -774.00666 -1237.32111 0.01407 0.00000 0.00000 0.00000 - C -0.13657 2.55755 10.34472 0.03012 -0.01956 -0.00571 867.64984 1099.75676 2291.24474 0.03584 0.00000 0.00000 0.00000 - C 6.26809 3.72713 10.38254 -0.04541 0.03567 -0.06216 -328.85644 -783.59775 371.68899 -0.02534 0.00000 0.00000 0.00000 - C 7.66848 3.72480 10.42975 -0.00211 0.05759 0.01187 572.12464 -308.26240 714.83894 0.01887 0.00000 0.00000 0.00000 -32 -time= 302.000 (fs) Energy= -186.40982 (Hartree) Temperature= 1432.787 (Given Temp.= 797.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.23045 -0.15404 -0.25150 -0.03960 0.12825 0.01926 -764.45354 -765.51747 14.12552 0.01669 0.00000 0.00000 0.00000 - C 1.50114 0.01502 -0.22617 0.04916 -0.08602 0.01000 -1548.61188 -361.21898 -402.66615 -0.00298 0.00000 0.00000 0.00000 - C -0.58119 1.18219 -0.18522 0.00121 -0.05375 -0.02107 -1176.06922 742.89915 648.77083 -0.00313 0.00000 0.00000 0.00000 - C 0.82940 1.17127 -0.17442 -0.00521 0.07124 -0.00400 -1425.22287 896.82443 1237.33876 0.01265 0.00000 0.00000 0.00000 - C 1.31116 0.06374 10.41528 0.01179 -0.00873 -0.01847 1450.96746 -432.54241 1425.15385 -0.00109 0.00000 0.00000 0.00000 - C 4.14927 0.17643 10.21570 -0.03599 -0.09016 -0.00325 1464.84415 944.71212 -1198.92681 0.00645 0.00000 0.00000 0.00000 - C 2.04060 1.26882 10.17226 -0.06398 0.04151 0.03432 811.42302 -746.06399 935.19825 -0.02024 0.00000 0.00000 0.00000 - C 3.42754 1.34793 10.20579 0.01643 0.00367 -0.02232 584.26236 -170.01812 -888.81728 0.03399 0.00000 0.00000 0.00000 - C 7.25976 2.36022 -0.35496 -0.04771 0.02433 0.03556 258.16051 971.46755 -102.84351 -0.02180 0.00000 0.00000 0.00000 - C 1.57664 2.47189 -0.17177 -0.08270 -0.05290 0.00589 -376.60235 798.21117 1707.98677 0.00855 0.00000 0.00000 0.00000 - C -0.59649 3.65623 -0.17145 0.03025 -0.11030 -0.01042 -425.96305 -1692.07572 152.23872 0.02954 0.00000 0.00000 0.00000 - C 0.80520 3.63962 -0.11812 0.02758 0.04706 -0.01152 -368.17876 2361.43693 250.87560 -0.01655 0.00000 0.00000 0.00000 - C 1.26733 2.54193 10.25351 0.04905 -0.03245 0.00102 295.52221 -281.13969 -1403.13860 -0.01703 0.00000 0.00000 0.00000 - C 4.17129 2.54614 10.10215 -0.05802 0.02171 0.00319 1289.72609 245.68492 800.52174 -0.00161 0.00000 0.00000 0.00000 - C 2.03842 3.72776 10.26553 -0.07942 0.02059 0.02148 -518.84122 -395.80657 -776.66699 0.03656 0.00000 0.00000 0.00000 - C 3.36855 3.75471 10.25496 0.12366 0.02921 -0.02160 -1738.20331 1740.89783 647.33574 -0.02080 0.00000 0.00000 0.00000 - C 2.97196 -0.05660 -0.34059 -0.02612 -0.05256 0.02212 -226.82371 -902.58325 53.11411 -0.00973 0.00000 0.00000 0.00000 - C 5.81608 -0.10683 -0.18181 -0.04176 -0.02115 -0.06432 -636.48249 -273.79650 24.09320 -0.04645 0.00000 0.00000 0.00000 - C 3.69812 1.07008 -0.46110 -0.05749 0.09647 0.02081 -1056.72494 -901.76874 -2230.52217 0.01385 0.00000 0.00000 0.00000 - C 5.06322 1.13634 -0.57427 0.06090 -0.06025 0.06297 -260.45703 567.48745 -580.20827 0.00614 0.00000 0.00000 0.00000 - C 5.51921 0.09091 10.14173 0.07824 0.00281 0.03598 101.23078 234.56623 792.25524 -0.02438 0.00000 0.00000 0.00000 - C -0.10064 0.06109 10.54423 -0.02238 0.02214 -0.04023 2377.30383 113.56487 -167.33825 -0.03951 0.00000 0.00000 0.00000 - C 6.31981 1.36187 10.14776 -0.03822 -0.06362 -0.01255 1682.74879 -1081.85320 -723.92712 0.01028 0.00000 0.00000 0.00000 - C 7.72012 1.35365 10.28254 -0.00465 -0.05611 0.02652 -7.62025 780.41246 504.19518 -0.00581 0.00000 0.00000 0.00000 - C 2.90719 2.41148 -0.18656 0.09696 -0.04316 -0.03127 680.34636 -339.69443 -642.87419 -0.01195 0.00000 0.00000 0.00000 - C 5.79276 2.28823 -0.34056 0.00964 0.06404 -0.01904 -1356.92555 -1386.26751 -1874.50350 -0.00056 0.00000 0.00000 0.00000 - C 3.69311 3.58022 -0.17951 -0.07622 0.02438 -0.02249 -1406.34448 923.37555 883.27927 0.01927 0.00000 0.00000 0.00000 - C 5.03462 3.53492 -0.25484 0.10116 0.02431 0.00775 -55.18575 -1285.27972 -1162.76755 0.00646 0.00000 0.00000 0.00000 - C 5.55526 2.52052 9.98379 0.03713 0.03487 0.05657 1340.08788 -614.54708 -985.68822 0.01449 0.00000 0.00000 0.00000 - C -0.12688 2.56747 10.36682 0.02308 -0.03187 -0.01179 968.94837 992.45166 2210.59215 0.03959 0.00000 0.00000 0.00000 - C 6.26303 3.72094 10.38362 -0.03200 0.03942 -0.06076 -506.07876 -618.39122 108.49719 -0.02703 0.00000 0.00000 0.00000 - C 7.67397 3.72415 10.43720 -0.00465 0.06714 0.01216 549.21735 -65.42773 745.31651 0.01614 0.00000 0.00000 0.00000 -32 -time= 303.000 (fs) Energy= -186.41524 (Hartree) Temperature= 1369.448 (Given Temp.= 796.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.22143 -0.15624 -0.25058 -0.03081 0.11437 0.02012 -902.17018 -219.89769 92.03355 0.01058 0.00000 0.00000 0.00000 - C 1.48813 0.00802 -0.22967 0.05090 -0.05954 0.01154 -1300.89015 -700.32866 -349.62507 -0.00343 0.00000 0.00000 0.00000 - C -0.59254 1.18720 -0.17979 0.00317 -0.05747 -0.02075 -1134.99263 501.21422 542.96525 0.00018 0.00000 0.00000 0.00000 - C 0.81538 1.18286 -0.16259 0.00571 0.05889 -0.00515 -1402.62082 1159.26722 1182.94320 0.00982 0.00000 0.00000 0.00000 - C 1.32570 0.05920 10.42834 0.00433 -0.00547 -0.02148 1454.31677 -454.78613 1306.06584 0.00291 0.00000 0.00000 0.00000 - C 4.16200 0.18191 10.20394 -0.04956 -0.09047 0.00087 1273.26269 548.59347 -1175.35026 0.01057 0.00000 0.00000 0.00000 - C 2.04586 1.26327 10.18272 -0.05848 0.04522 0.02960 526.00365 -554.16245 1046.07873 -0.02180 0.00000 0.00000 0.00000 - C 3.43387 1.34644 10.19627 0.01795 0.01241 -0.01986 633.17890 -149.86527 -952.40357 0.03620 0.00000 0.00000 0.00000 - C 7.26032 2.37063 -0.35451 -0.05676 0.00692 0.03275 55.96267 1040.64547 45.01295 -0.01783 0.00000 0.00000 0.00000 - C 1.56962 2.47748 -0.15498 -0.06865 -0.04963 0.00276 -701.71492 558.31392 1679.38415 0.00187 0.00000 0.00000 0.00000 - C -0.59939 3.63534 -0.17040 0.02107 -0.07029 -0.01032 -289.74864 -2089.08604 105.05726 0.02806 0.00000 0.00000 0.00000 - C 0.80275 3.66443 -0.11616 0.02632 0.01646 -0.00973 -244.57637 2480.37655 196.20844 -0.00886 0.00000 0.00000 0.00000 - C 1.27219 2.53789 10.23995 0.04666 -0.03389 0.00750 486.08030 -404.62588 -1355.91227 -0.01927 0.00000 0.00000 0.00000 - C 4.18143 2.54941 10.11003 -0.06453 0.02417 0.00005 1013.86086 326.49771 788.82953 -0.00744 0.00000 0.00000 0.00000 - C 2.03016 3.72476 10.25888 -0.06866 0.02185 0.02215 -826.20350 -299.83232 -665.41750 0.04101 0.00000 0.00000 0.00000 - C 3.35674 3.77278 10.26035 0.14211 0.01341 -0.02484 -1181.34075 1806.27623 539.41938 -0.02556 0.00000 0.00000 0.00000 - C 2.96870 -0.06749 -0.33918 -0.03518 -0.04062 0.02069 -326.19409 -1088.79913 141.47065 -0.00620 0.00000 0.00000 0.00000 - C 5.80821 -0.11034 -0.18419 -0.03611 -0.02332 -0.06455 -786.92128 -351.48514 -238.54604 -0.04451 0.00000 0.00000 0.00000 - C 3.68554 1.06527 -0.48187 -0.04386 0.09867 0.02398 -1258.28399 -481.31401 -2077.26328 0.00717 0.00000 0.00000 0.00000 - C 5.06318 1.13939 -0.57734 0.04197 -0.07759 0.05867 -4.53680 304.73685 -306.08443 0.01025 0.00000 0.00000 0.00000 - C 5.52337 0.09330 10.15088 0.08375 -0.00422 0.03092 416.61895 238.76216 914.31097 -0.02222 0.00000 0.00000 0.00000 - C -0.07851 0.06309 10.54097 -0.03924 0.02232 -0.03641 2213.05990 200.18982 -326.01988 -0.03941 0.00000 0.00000 0.00000 - C 6.33456 1.34879 10.14023 -0.04718 -0.05288 -0.01046 1475.38270 -1307.61150 -752.80940 0.01152 0.00000 0.00000 0.00000 - C 7.71985 1.35893 10.28851 0.01323 -0.05834 0.02763 -26.34775 527.96608 596.57959 -0.00700 0.00000 0.00000 0.00000 - C 2.91773 2.40643 -0.19406 0.06728 -0.04129 -0.02920 1054.13804 -504.98200 -750.46460 -0.01179 0.00000 0.00000 0.00000 - C 5.78000 2.27740 -0.35951 0.02433 0.08168 -0.01344 -1275.98983 -1082.94455 -1894.44991 0.00289 0.00000 0.00000 0.00000 - C 3.67638 3.59016 -0.17187 -0.04561 0.00876 -0.02657 -1673.39838 994.22620 764.50473 0.02037 0.00000 0.00000 0.00000 - C 5.03820 3.52345 -0.26579 0.07620 0.03398 0.00909 358.33225 -1146.80764 -1095.50774 0.00142 0.00000 0.00000 0.00000 - C 5.56976 2.51599 9.97654 0.02751 0.03331 0.05797 1450.03867 -453.72111 -725.15524 0.01332 0.00000 0.00000 0.00000 - C -0.11655 2.57579 10.38777 0.01437 -0.04130 -0.01728 1033.09621 832.18844 2094.54586 0.04098 0.00000 0.00000 0.00000 - C 6.25682 3.71656 10.38220 -0.01680 0.04236 -0.05779 -620.80051 -438.90811 -142.25640 -0.02654 0.00000 0.00000 0.00000 - C 7.67911 3.72624 10.44492 -0.00541 0.07158 0.01154 513.39801 209.90332 771.85553 0.01275 0.00000 0.00000 0.00000 -32 -time= 304.000 (fs) Energy= -186.42156 (Hartree) Temperature= 1312.945 (Given Temp.= 795.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.21148 -0.15371 -0.24887 -0.01939 0.09396 0.02058 -994.86210 252.37273 170.44550 0.00352 0.00000 0.00000 0.00000 - C 1.47766 -0.00115 -0.23257 0.05238 -0.02765 0.01278 -1047.52247 -916.95726 -290.21363 -0.00371 0.00000 0.00000 0.00000 - C -0.60335 1.18970 -0.17540 0.00371 -0.05739 -0.02029 -1081.37513 249.86747 439.22640 0.00269 0.00000 0.00000 0.00000 - C 0.80209 1.19643 -0.15139 0.01580 0.04285 -0.00661 -1329.07336 1356.74119 1119.55521 0.00649 0.00000 0.00000 0.00000 - C 1.33990 0.05459 10.44006 -0.00421 -0.00137 -0.02362 1419.68926 -460.67442 1171.96875 0.00690 0.00000 0.00000 0.00000 - C 4.17226 0.18353 10.19265 -0.05790 -0.08730 0.00422 1026.32427 161.54878 -1129.62979 0.01361 0.00000 0.00000 0.00000 - C 2.04855 1.25977 10.19401 -0.04857 0.04679 0.02455 269.65343 -350.67117 1128.70076 -0.02260 0.00000 0.00000 0.00000 - C 3.44070 1.34549 10.18628 0.01649 0.01854 -0.01691 683.32482 -94.11212 -998.84223 0.03669 0.00000 0.00000 0.00000 - C 7.25855 2.38094 -0.35275 -0.06326 -0.01343 0.02925 -176.52068 1031.36990 176.37573 -0.01243 0.00000 0.00000 0.00000 - C 1.56007 2.48084 -0.13868 -0.05058 -0.04551 -0.00108 -955.27453 336.73388 1630.30044 -0.00514 0.00000 0.00000 0.00000 - C -0.60132 3.61234 -0.16981 0.01179 -0.02355 -0.00968 -193.79907 -2299.48247 59.39363 0.02513 0.00000 0.00000 0.00000 - C 0.80146 3.68901 -0.11467 0.02096 -0.01792 -0.00730 -128.93610 2458.16123 149.64790 0.00038 0.00000 0.00000 0.00000 - C 1.27877 2.53261 10.22718 0.04095 -0.03329 0.01407 658.07219 -527.69012 -1276.78500 -0.01943 0.00000 0.00000 0.00000 - C 4.18858 2.55354 10.11764 -0.06477 0.02450 -0.00348 715.43545 412.91665 760.72105 -0.01192 0.00000 0.00000 0.00000 - C 2.01941 3.72276 10.25336 -0.04824 0.02251 0.02206 -1075.33227 -200.33867 -551.58757 0.04235 0.00000 0.00000 0.00000 - C 3.35112 3.79073 10.26454 0.14662 -0.00073 -0.02735 -561.90735 1795.85489 419.20054 -0.02956 0.00000 0.00000 0.00000 - C 2.96413 -0.07963 -0.33698 -0.04242 -0.02367 0.01814 -457.30458 -1214.62955 220.39108 -0.00243 0.00000 0.00000 0.00000 - C 5.79916 -0.11468 -0.18912 -0.02883 -0.02351 -0.06331 -905.30575 -433.54475 -492.05313 -0.03974 0.00000 0.00000 0.00000 - C 3.67163 1.06463 -0.50092 -0.02907 0.09506 0.02739 -1391.17684 -63.41643 -1905.32204 -0.00069 0.00000 0.00000 0.00000 - C 5.06484 1.13918 -0.57790 0.02097 -0.09021 0.05386 166.05442 -21.26323 -56.85596 0.01284 0.00000 0.00000 0.00000 - C 5.53079 0.09543 10.16095 0.08260 -0.01089 0.02532 741.71714 213.05500 1007.02179 -0.01942 0.00000 0.00000 0.00000 - C -0.05877 0.06593 10.53635 -0.05387 0.02153 -0.03210 1974.27640 283.61450 -462.15329 -0.03757 0.00000 0.00000 0.00000 - C 6.34687 1.33404 10.13255 -0.05317 -0.04026 -0.00765 1230.85374 -1475.36424 -768.26617 0.01215 0.00000 0.00000 0.00000 - C 7.72014 1.36165 10.29538 0.02891 -0.05795 0.02808 28.31944 272.11880 687.33408 -0.00713 0.00000 0.00000 0.00000 - C 2.93062 2.39988 -0.20248 0.03483 -0.03807 -0.02598 1289.45475 -654.48666 -842.09430 -0.01103 0.00000 0.00000 0.00000 - C 5.76868 2.27028 -0.37832 0.03748 0.09459 -0.00789 -1131.40399 -712.42762 -1881.00332 0.00613 0.00000 0.00000 0.00000 - C 3.65839 3.60010 -0.16557 -0.01312 -0.00872 -0.03037 -1798.51232 994.09888 629.18389 0.02131 0.00000 0.00000 0.00000 - C 5.04475 3.51377 -0.27599 0.04869 0.04319 0.01020 654.84178 -967.66000 -1019.28081 -0.00331 0.00000 0.00000 0.00000 - C 5.58486 2.51296 9.97190 0.01543 0.02993 0.05836 1509.65419 -302.19696 -463.75244 0.01092 0.00000 0.00000 0.00000 - C -0.10600 2.58214 10.40726 0.00457 -0.04702 -0.02227 1054.34692 634.62604 1949.18894 0.04013 0.00000 0.00000 0.00000 - C 6.25015 3.71404 10.37848 -0.00074 0.04449 -0.05343 -666.72194 -251.14281 -371.80570 -0.02398 0.00000 0.00000 0.00000 - C 7.68384 3.73117 10.45283 -0.00402 0.07060 0.01006 473.01030 492.97853 790.98967 0.00885 0.00000 0.00000 0.00000 -32 -time= 305.000 (fs) Energy= -186.42591 (Hartree) Temperature= 1243.847 (Given Temp.= 794.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.20115 -0.14749 -0.24640 -0.00784 0.07136 0.02034 -1033.13557 622.77617 246.96283 -0.00354 0.00000 0.00000 0.00000 - C 1.46973 -0.01107 -0.23483 0.05454 0.00628 0.01353 -792.90198 -991.85274 -226.64848 -0.00351 0.00000 0.00000 0.00000 - C -0.61358 1.18977 -0.17200 0.00324 -0.05400 -0.01961 -1022.56870 7.28105 339.29482 0.00395 0.00000 0.00000 0.00000 - C 0.78997 1.21118 -0.14092 0.02373 0.02530 -0.00822 -1211.23506 1475.36327 1047.50235 0.00322 0.00000 0.00000 0.00000 - C 1.35335 0.05011 10.45035 -0.01367 0.00346 -0.02484 1345.15084 -447.58521 1028.89296 0.01072 0.00000 0.00000 0.00000 - C 4.17976 0.18154 10.18198 -0.06013 -0.08083 0.00689 750.21583 -198.64734 -1066.74655 0.01539 0.00000 0.00000 0.00000 - C 2.04917 1.25830 10.20583 -0.03536 0.04615 0.01923 61.97237 -146.92925 1182.49169 -0.02263 0.00000 0.00000 0.00000 - C 3.44793 1.34534 10.17601 0.01252 0.02186 -0.01346 722.46234 -15.22421 -1026.85892 0.03573 0.00000 0.00000 0.00000 - C 7.25430 2.39029 -0.34987 -0.06757 -0.03485 0.02525 -425.62252 935.20574 287.77579 -0.00630 0.00000 0.00000 0.00000 - C 1.54885 2.48223 -0.12308 -0.03164 -0.04065 -0.00538 -1121.49697 138.75044 1559.95952 -0.01196 0.00000 0.00000 0.00000 - C -0.60271 3.58933 -0.16963 0.00485 0.02387 -0.00835 -138.20608 -2301.76120 17.83735 0.02161 0.00000 0.00000 0.00000 - C 0.80108 3.71187 -0.11352 0.01159 -0.05391 -0.00428 -38.80973 2286.00488 114.06802 0.00983 0.00000 0.00000 0.00000 - C 1.28674 2.52620 10.21550 0.03254 -0.03060 0.02056 797.30023 -641.17820 -1168.04139 -0.01774 0.00000 0.00000 0.00000 - C 4.19282 2.55849 10.12480 -0.05983 0.02348 -0.00712 424.09939 495.41410 715.88448 -0.01513 0.00000 0.00000 0.00000 - C 2.00714 3.72175 10.24896 -0.02086 0.02257 0.02139 -1227.21347 -101.07027 -439.84444 0.04116 0.00000 0.00000 0.00000 - C 3.35167 3.80794 10.26746 0.13929 -0.01385 -0.02933 54.78841 1720.16488 291.46733 -0.03283 0.00000 0.00000 0.00000 - C 2.95802 -0.09225 -0.33413 -0.04765 -0.00295 0.01460 -610.63469 -1261.34588 284.99210 0.00085 0.00000 0.00000 0.00000 - C 5.78930 -0.11979 -0.19640 -0.02050 -0.02183 -0.06071 -985.44297 -511.23392 -728.52132 -0.03288 0.00000 0.00000 0.00000 - C 3.65710 1.06788 -0.51810 -0.01455 0.08569 0.03110 -1452.60896 324.21372 -1717.14224 -0.00868 0.00000 0.00000 0.00000 - C 5.06728 1.13532 -0.57627 0.00134 -0.09536 0.04885 244.27661 -385.85317 163.65261 0.01359 0.00000 0.00000 0.00000 - C 5.54125 0.09704 10.17164 0.07421 -0.01707 0.01929 1046.27119 160.31396 1068.87019 -0.01602 0.00000 0.00000 0.00000 - C -0.04201 0.06952 10.53061 -0.06545 0.02013 -0.02747 1676.10336 359.31961 -573.40832 -0.03417 0.00000 0.00000 0.00000 - C 6.35653 1.31825 10.12487 -0.05511 -0.02603 -0.00415 965.60788 -1578.73085 -768.09965 0.01220 0.00000 0.00000 0.00000 - C 7.72158 1.36191 10.30312 0.04072 -0.05561 0.02767 144.27748 26.34319 773.28058 -0.00646 0.00000 0.00000 0.00000 - C 2.94440 2.39206 -0.21162 0.00360 -0.03302 -0.02170 1378.30808 -782.21071 -913.19384 -0.00967 0.00000 0.00000 0.00000 - C 5.75935 2.26727 -0.39668 0.04728 0.10002 -0.00289 -933.76202 -300.42735 -1836.72362 0.00838 0.00000 0.00000 0.00000 - C 3.64060 3.60929 -0.16077 0.01733 -0.02702 -0.03349 -1778.81330 918.52192 480.74371 0.02192 0.00000 0.00000 0.00000 - C 5.05301 3.50624 -0.28535 0.02212 0.05119 0.01086 825.57332 -753.52480 -936.63709 -0.00681 0.00000 0.00000 0.00000 - C 5.59997 2.51128 9.96981 0.00189 0.02503 0.05769 1511.03113 -168.74467 -208.52616 0.00772 0.00000 0.00000 0.00000 - C -0.09570 2.58632 10.42506 -0.00537 -0.04882 -0.02661 1030.16204 418.42998 1780.09477 0.03730 0.00000 0.00000 0.00000 - C 6.24372 3.71344 10.37275 0.01558 0.04566 -0.04777 -642.73408 -60.76025 -573.14955 -0.01977 0.00000 0.00000 0.00000 - C 7.68821 3.73876 10.46082 -0.00090 0.06453 0.00782 437.58560 758.97711 799.77046 0.00452 0.00000 0.00000 0.00000 -32 -time= 306.000 (fs) Energy= -186.42722 (Hartree) Temperature= 1153.305 (Given Temp.= 793.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.19096 -0.13865 -0.24322 0.00227 0.04941 0.01926 -1018.91895 883.54532 318.24960 -0.00981 0.00000 0.00000 0.00000 - C 1.46436 -0.02029 -0.23645 0.05702 0.03842 0.01386 -537.15313 -922.41180 -161.82633 -0.00271 0.00000 0.00000 0.00000 - C -0.62322 1.18765 -0.16955 0.00229 -0.04799 -0.01865 -964.01423 -211.38400 244.97284 0.00405 0.00000 0.00000 0.00000 - C 0.77936 1.22630 -0.13124 0.02887 0.00768 -0.00985 -1061.47521 1512.05821 967.75244 0.00046 0.00000 0.00000 0.00000 - C 1.36565 0.04598 10.45917 -0.02352 0.00878 -0.02535 1230.09815 -413.74357 882.77413 0.01408 0.00000 0.00000 0.00000 - C 4.18450 0.17637 10.17207 -0.05640 -0.07113 0.00908 473.80555 -516.59625 -991.42444 0.01588 0.00000 0.00000 0.00000 - C 2.04834 1.25876 10.21791 -0.02018 0.04327 0.01382 -83.71655 46.16681 1207.69936 -0.02181 0.00000 0.00000 0.00000 - C 3.45534 1.34608 10.16565 0.00684 0.02238 -0.00960 740.95927 73.79635 -1035.61060 0.03353 0.00000 0.00000 0.00000 - C 7.24750 2.39782 -0.34610 -0.06948 -0.05452 0.02109 -679.85907 752.74797 377.11114 -0.00021 0.00000 0.00000 0.00000 - C 1.53686 2.48191 -0.10839 -0.01402 -0.03511 -0.00977 -1199.57215 -31.76274 1468.90321 -0.01810 0.00000 0.00000 0.00000 - C -0.60383 3.56830 -0.16980 0.00085 0.06643 -0.00652 -112.45985 -2103.00104 -16.66087 0.01789 0.00000 0.00000 0.00000 - C 0.80117 3.73153 -0.11261 -0.00036 -0.08819 -0.00097 9.76419 1966.43684 91.73602 0.01833 0.00000 0.00000 0.00000 - C 1.29568 2.51883 10.20517 0.02225 -0.02559 0.02685 893.42999 -736.41938 -1032.98215 -0.01473 0.00000 0.00000 0.00000 - C 4.19446 2.56417 10.13135 -0.05109 0.02151 -0.01065 163.37803 568.29503 655.33815 -0.01716 0.00000 0.00000 0.00000 - C 1.99457 3.72170 10.24563 0.00932 0.02189 0.02028 -1257.00670 -5.33757 -333.77836 0.03820 0.00000 0.00000 0.00000 - C 3.35782 3.82381 10.26906 0.12353 -0.02625 -0.03074 615.46078 1587.70668 159.99671 -0.03505 0.00000 0.00000 0.00000 - C 2.95026 -0.10442 -0.33081 -0.05053 0.01921 0.01036 -776.13616 -1217.24160 331.38321 0.00322 0.00000 0.00000 0.00000 - C 5.77906 -0.12556 -0.20582 -0.01164 -0.01842 -0.05689 -1024.52375 -576.79301 -941.54086 -0.02454 0.00000 0.00000 0.00000 - C 3.64264 1.07444 -0.53325 -0.00092 0.07115 0.03481 -1446.86175 656.19775 -1515.05869 -0.01576 0.00000 0.00000 0.00000 - C 5.06967 1.12778 -0.57273 -0.01450 -0.09123 0.04386 238.85338 -754.24765 353.91510 0.01241 0.00000 0.00000 0.00000 - C 5.55425 0.09788 10.18263 0.05924 -0.02258 0.01284 1299.79494 84.17802 1099.37374 -0.01209 0.00000 0.00000 0.00000 - C -0.02864 0.07377 10.52402 -0.07326 0.01818 -0.02264 1337.04901 424.69655 -658.94055 -0.02946 0.00000 0.00000 0.00000 - C 6.36352 1.30212 10.11736 -0.05250 -0.01049 -0.00001 699.89547 -1613.82937 -750.70125 0.01162 0.00000 0.00000 0.00000 - C 7.72460 1.35992 10.31162 0.04750 -0.05183 0.02619 302.49517 -199.67029 850.81149 -0.00526 0.00000 0.00000 0.00000 - C 2.95772 2.38325 -0.22122 -0.02389 -0.02565 -0.01667 1331.62952 -880.96144 -960.31459 -0.00766 0.00000 0.00000 0.00000 - C 5.75234 2.26845 -0.41435 0.05246 0.09616 0.00124 -701.10451 117.25319 -1766.73352 0.00918 0.00000 0.00000 0.00000 - C 3.62431 3.61697 -0.15753 0.04307 -0.04461 -0.03588 -1629.70817 768.43308 324.01833 0.02172 0.00000 0.00000 0.00000 - C 5.06179 3.50111 -0.29386 -0.00169 0.05729 0.01097 878.32946 -513.12179 -851.04947 -0.00847 0.00000 0.00000 0.00000 - C 5.61448 2.51068 9.97015 -0.01202 0.01914 0.05611 1451.52920 -60.07244 34.01324 0.00395 0.00000 0.00000 0.00000 - C -0.08607 2.58835 10.44099 -0.01449 -0.04718 -0.03020 962.70009 202.45475 1593.45081 0.03283 0.00000 0.00000 0.00000 - C 6.23821 3.71470 10.36534 0.03157 0.04565 -0.04112 -551.17376 126.51765 -740.77565 -0.01444 0.00000 0.00000 0.00000 - C 7.69236 3.74863 10.46878 0.00320 0.05427 0.00493 414.51172 986.10975 795.89782 -0.00006 0.00000 0.00000 0.00000 -32 -time= 307.000 (fs) Energy= -186.42630 (Hartree) Temperature= 1046.063 (Given Temp.= 792.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.18135 -0.12824 -0.23941 0.01039 0.02926 0.01744 -961.24550 1040.91666 380.84298 -0.01479 0.00000 0.00000 0.00000 - C 1.46154 -0.02753 -0.23744 0.05812 0.06481 0.01403 -281.44226 -723.44945 -98.19875 -0.00155 0.00000 0.00000 0.00000 - C -0.63231 1.18370 -0.16797 0.00126 -0.03993 -0.01736 -908.89111 -395.02208 158.04686 0.00353 0.00000 0.00000 0.00000 - C 0.77041 1.24101 -0.12242 0.03114 -0.00918 -0.01140 -894.42267 1471.11302 881.93840 -0.00159 0.00000 0.00000 0.00000 - C 1.37642 0.04239 10.46656 -0.03291 0.01434 -0.02533 1076.68875 -358.64524 738.46964 0.01661 0.00000 0.00000 0.00000 - C 4.18674 0.16858 10.16299 -0.04770 -0.05834 0.01087 223.65117 -779.12872 -907.59766 0.01520 0.00000 0.00000 0.00000 - C 2.04672 1.26095 10.22997 -0.00445 0.03806 0.00850 -161.16985 218.62058 1206.02841 -0.02013 0.00000 0.00000 0.00000 - C 3.46267 1.34769 10.15540 0.00044 0.02050 -0.00545 733.33580 160.59391 -1025.09940 0.03020 0.00000 0.00000 0.00000 - C 7.23822 2.40279 -0.34166 -0.06820 -0.06935 0.01717 -927.90598 496.88027 444.28229 0.00524 0.00000 0.00000 0.00000 - C 1.52487 2.48019 -0.09479 0.00122 -0.02891 -0.01407 -1199.06575 -171.96566 1359.57085 -0.02310 0.00000 0.00000 0.00000 - C -0.60487 3.55095 -0.17022 -0.00150 0.09988 -0.00462 -103.63938 -1734.83254 -42.17918 0.01397 0.00000 0.00000 0.00000 - C 0.80125 3.74670 -0.11177 -0.01243 -0.11654 0.00223 7.87336 1516.91752 83.43605 0.02504 0.00000 0.00000 0.00000 - C 1.30508 2.51079 10.19642 0.01106 -0.01803 0.03278 940.77099 -804.68424 -875.46294 -0.01105 0.00000 0.00000 0.00000 - C 4.19395 2.57046 10.13717 -0.03982 0.01869 -0.01384 -50.59058 628.05930 581.17582 -0.01812 0.00000 0.00000 0.00000 - C 1.98297 3.72253 10.24326 0.03813 0.02013 0.01884 -1159.55092 83.23928 -236.07050 0.03413 0.00000 0.00000 0.00000 - C 3.36867 3.83787 10.26934 0.10276 -0.03793 -0.03156 1084.80141 1406.22115 28.30415 -0.03576 0.00000 0.00000 0.00000 - C 2.94083 -0.11524 -0.32724 -0.05048 0.03985 0.00595 -943.12113 -1081.79387 357.42885 0.00466 0.00000 0.00000 0.00000 - C 5.76883 -0.13179 -0.21708 -0.00258 -0.01361 -0.05202 -1022.74682 -623.69859 -1126.38853 -0.01533 0.00000 0.00000 0.00000 - C 3.62882 1.08356 -0.54627 0.01155 0.05251 0.03810 -1381.71412 912.14829 -1302.48261 -0.02118 0.00000 0.00000 0.00000 - C 5.07136 1.11691 -0.56759 -0.02567 -0.07766 0.03868 168.99597 -1086.61053 514.08051 0.00948 0.00000 0.00000 0.00000 - C 5.56902 0.09777 10.19362 0.03941 -0.02708 0.00613 1477.06635 -10.95346 1098.89316 -0.00769 0.00000 0.00000 0.00000 - C -0.01886 0.07855 10.51683 -0.07700 0.01563 -0.01772 977.77928 477.87824 -718.98172 -0.02373 0.00000 0.00000 0.00000 - C 6.36807 1.28632 10.11021 -0.04562 0.00578 0.00469 454.71354 -1579.38105 -715.02034 0.01042 0.00000 0.00000 0.00000 - C 7.72940 1.35592 10.32079 0.04892 -0.04672 0.02356 479.83691 -399.38838 916.04772 -0.00380 0.00000 0.00000 0.00000 - C 2.96944 2.37383 -0.23104 -0.04636 -0.01586 -0.01111 1171.88177 -942.58238 -981.90080 -0.00487 0.00000 0.00000 0.00000 - C 5.74778 2.27344 -0.43113 0.05279 0.08322 0.00465 -455.96898 499.78108 -1677.67941 0.00846 0.00000 0.00000 0.00000 - C 3.61052 3.62249 -0.15589 0.06266 -0.05934 -0.03756 -1378.32580 551.81741 163.78999 0.02018 0.00000 0.00000 0.00000 - C 5.07009 3.49853 -0.30153 -0.02204 0.06087 0.01049 829.76205 -257.47159 -766.28206 -0.00816 0.00000 0.00000 0.00000 - C 5.62782 2.51088 9.97274 -0.02500 0.01299 0.05377 1333.98320 20.02630 258.85912 -0.00025 0.00000 0.00000 0.00000 - C -0.07749 2.58837 10.45495 -0.02205 -0.04299 -0.03303 858.43678 2.39888 1395.72909 0.02713 0.00000 0.00000 0.00000 - C 6.23424 3.71775 10.35663 0.04641 0.04389 -0.03388 -397.51825 304.74608 -871.49328 -0.00851 0.00000 0.00000 0.00000 - C 7.69643 3.76021 10.47656 0.00743 0.04112 0.00156 407.74175 1158.24981 777.91329 -0.00467 0.00000 0.00000 0.00000 -32 -time= 308.000 (fs) Energy= -186.42495 (Hartree) Temperature= 935.879 (Given Temp.= 791.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.17263 -0.11717 -0.23509 0.01643 0.01118 0.01493 -871.51269 1107.06100 432.13037 -0.01822 0.00000 0.00000 0.00000 - C 1.46121 -0.03179 -0.23780 0.05561 0.08180 0.01449 -33.09882 -426.17927 -36.82879 -0.00056 0.00000 0.00000 0.00000 - C -0.64089 1.17834 -0.16717 0.00060 -0.03042 -0.01573 -858.54884 -536.35336 80.13622 0.00299 0.00000 0.00000 0.00000 - C 0.76317 1.25462 -0.11450 0.03090 -0.02492 -0.01273 -724.35811 1360.89237 792.00929 -0.00280 0.00000 0.00000 0.00000 - C 1.38532 0.03956 10.47255 -0.04102 0.01973 -0.02505 890.42925 -282.98050 599.53014 0.01804 0.00000 0.00000 0.00000 - C 4.18694 0.15883 10.15480 -0.03541 -0.04276 0.01226 20.24069 -975.55248 -818.68475 0.01363 0.00000 0.00000 0.00000 - C 2.04501 1.26456 10.24177 0.01048 0.03068 0.00349 -171.07187 361.16806 1180.22627 -0.01761 0.00000 0.00000 0.00000 - C 3.46966 1.35004 10.14544 -0.00586 0.01675 -0.00122 698.62926 235.25413 -996.12864 0.02583 0.00000 0.00000 0.00000 - C 7.22665 2.40471 -0.33674 -0.06276 -0.07682 0.01386 -1156.67792 192.56036 491.32662 0.00968 0.00000 0.00000 0.00000 - C 1.51352 2.47739 -0.08244 0.01372 -0.02222 -0.01805 -1134.46897 -279.97210 1235.13909 -0.02650 0.00000 0.00000 0.00000 - C -0.60591 3.53849 -0.17081 -0.00412 0.12151 -0.00307 -104.50711 -1245.83031 -58.76430 0.00976 0.00000 0.00000 0.00000 - C 0.80083 3.75642 -0.11089 -0.02175 -0.13479 0.00477 -42.62569 971.55887 88.19775 0.02934 0.00000 0.00000 0.00000 - C 1.31447 2.50241 10.18942 -0.00018 -0.00794 0.03812 938.56585 -837.32273 -699.80914 -0.00719 0.00000 0.00000 0.00000 - C 4.19187 2.57718 10.14213 -0.02712 0.01489 -0.01655 -208.60830 672.12389 496.40182 -0.01814 0.00000 0.00000 0.00000 - C 1.97349 3.72413 10.24178 0.06243 0.01729 0.01719 -948.11337 160.23175 -148.42788 0.02936 0.00000 0.00000 0.00000 - C 3.38312 3.84971 10.26834 0.07943 -0.04880 -0.03158 1445.10638 1183.30403 -100.38599 -0.03455 0.00000 0.00000 0.00000 - C 2.92983 -0.12391 -0.32360 -0.04686 0.05617 0.00186 -1099.67873 -867.31573 363.55652 0.00544 0.00000 0.00000 0.00000 - C 5.75901 -0.13827 -0.22988 0.00630 -0.00778 -0.04632 -982.24492 -647.54631 -1280.13004 -0.00584 0.00000 0.00000 0.00000 - C 3.61616 1.09434 -0.55711 0.02271 0.03103 0.04066 -1266.37700 1078.43668 -1084.10229 -0.02449 0.00000 0.00000 0.00000 - C 5.07193 1.10345 -0.56114 -0.03267 -0.05644 0.03303 57.11203 -1345.63477 644.36718 0.00527 0.00000 0.00000 0.00000 - C 5.58465 0.09657 10.20431 0.01700 -0.03020 -0.00060 1562.47927 -119.58072 1068.87002 -0.00290 0.00000 0.00000 0.00000 - C -0.01267 0.08372 10.50929 -0.07654 0.01233 -0.01272 618.69603 517.09096 -754.69593 -0.01724 0.00000 0.00000 0.00000 - C 6.37055 1.27155 10.10360 -0.03550 0.02208 0.00974 248.16188 -1477.48996 -660.59565 0.00862 0.00000 0.00000 0.00000 - C 7.73594 1.35024 10.33044 0.04523 -0.04030 0.01989 653.20165 -567.86163 965.39762 -0.00219 0.00000 0.00000 0.00000 - C 2.97871 2.36423 -0.24082 -0.06352 -0.00388 -0.00533 926.67193 -959.62273 -977.90169 -0.00126 0.00000 0.00000 0.00000 - C 5.74557 2.28155 -0.44688 0.04873 0.06331 0.00761 -220.44564 810.43150 -1575.50740 0.00647 0.00000 0.00000 0.00000 - C 3.59995 3.62534 -0.15585 0.07533 -0.06911 -0.03878 -1057.06856 285.11904 4.14553 0.01691 0.00000 0.00000 0.00000 - C 5.07708 3.49854 -0.30839 -0.03882 0.06137 0.00948 699.64411 0.75484 -685.89642 -0.00618 0.00000 0.00000 0.00000 - C 5.63949 2.51159 9.97737 -0.03612 0.00731 0.05091 1166.82788 71.40788 462.71468 -0.00469 0.00000 0.00000 0.00000 - C -0.07022 2.58666 10.46688 -0.02739 -0.03720 -0.03516 726.83865 -171.04030 1193.03653 0.02063 0.00000 0.00000 0.00000 - C 6.23233 3.72241 10.34698 0.05951 0.03985 -0.02644 -190.60335 466.49817 -964.77132 -0.00252 0.00000 0.00000 0.00000 - C 7.70061 3.77287 10.48402 0.01103 0.02631 -0.00220 417.40502 1266.38936 745.44456 -0.00910 0.00000 0.00000 0.00000 -32 -time= 309.000 (fs) Energy= -186.42479 (Hartree) Temperature= 837.219 (Given Temp.= 790.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.16502 -0.10622 -0.23039 0.02057 -0.00497 0.01191 -760.82669 1095.65130 470.16153 -0.02003 0.00000 0.00000 0.00000 - C 1.46314 -0.03254 -0.23757 0.04774 0.08735 0.01559 192.68874 -74.85052 23.32803 -0.00007 0.00000 0.00000 0.00000 - C -0.64902 1.17203 -0.16705 0.00058 -0.01994 -0.01380 -812.30728 -631.54800 12.55817 0.00289 0.00000 0.00000 0.00000 - C 0.75754 1.26653 -0.10750 0.02873 -0.03929 -0.01387 -562.89948 1191.07148 700.23004 -0.00308 0.00000 0.00000 0.00000 - C 1.39212 0.03767 10.47723 -0.04710 0.02429 -0.02471 679.75399 -189.05575 467.93118 0.01823 0.00000 0.00000 0.00000 - C 4.18571 0.14785 10.14753 -0.02094 -0.02485 0.01326 -123.45210 -1098.10168 -727.62543 0.01160 0.00000 0.00000 0.00000 - C 2.04381 1.26922 10.25311 0.02368 0.02155 -0.00109 -120.09609 466.35317 1133.99367 -0.01438 0.00000 0.00000 0.00000 - C 3.47605 1.35295 10.13594 -0.01148 0.01172 0.00300 639.40473 290.72930 -950.32386 0.02051 0.00000 0.00000 0.00000 - C 7.21315 2.40345 -0.33152 -0.05256 -0.07590 0.01134 -1350.52732 -126.78531 522.02028 0.01298 0.00000 0.00000 0.00000 - C 1.50331 2.47384 -0.07145 0.02340 -0.01540 -0.02158 -1021.32316 -355.21586 1099.30637 -0.02801 0.00000 0.00000 0.00000 - C -0.60707 3.53156 -0.17149 -0.00845 0.13063 -0.00213 -115.74428 -692.69620 -68.24007 0.00529 0.00000 0.00000 0.00000 - C 0.79955 3.76021 -0.10986 -0.02617 -0.14043 0.00623 -128.06860 378.91582 102.80831 0.03083 0.00000 0.00000 0.00000 - C 1.32337 2.49415 10.18432 -0.01059 0.00409 0.04263 889.99661 -826.62760 -510.60269 -0.00351 0.00000 0.00000 0.00000 - C 4.18879 2.58415 10.14617 -0.01390 0.01003 -0.01869 -307.20332 697.84104 404.29027 -0.01739 0.00000 0.00000 0.00000 - C 1.96701 3.72635 10.24106 0.08058 0.01373 0.01548 -648.19814 221.71537 -71.67815 0.02415 0.00000 0.00000 0.00000 - C 3.40004 3.85897 10.26611 0.05505 -0.05869 -0.03080 1691.44464 926.31277 -222.60948 -0.03125 0.00000 0.00000 0.00000 - C 2.91751 -0.12988 -0.32008 -0.03891 0.06629 -0.00151 -1232.36485 -596.75287 352.41856 0.00584 0.00000 0.00000 0.00000 - C 5.74994 -0.14473 -0.24390 0.01474 -0.00124 -0.03997 -906.73518 -645.88042 -1401.55300 0.00333 0.00000 0.00000 0.00000 - C 3.60505 1.10583 -0.56576 0.03234 0.00821 0.04233 -1110.25600 1148.47327 -865.09312 -0.02568 0.00000 0.00000 0.00000 - C 5.07116 1.08841 -0.55370 -0.03655 -0.03062 0.02679 -77.39996 -1504.38824 744.47840 0.00040 0.00000 0.00000 0.00000 - C 5.60016 0.09422 10.21442 -0.00562 -0.03141 -0.00705 1551.30164 -235.14825 1011.83327 0.00204 0.00000 0.00000 0.00000 - C -0.00988 0.08912 10.50161 -0.07195 0.00813 -0.00776 278.78800 540.39921 -767.54243 -0.01019 0.00000 0.00000 0.00000 - C 6.37148 1.25841 10.09773 -0.02372 0.03742 0.01495 92.48773 -1313.19303 -587.73835 0.00620 0.00000 0.00000 0.00000 - C 7.74396 1.34323 10.34040 0.03722 -0.03243 0.01531 802.15305 -701.26731 996.22155 -0.00044 0.00000 0.00000 0.00000 - C 2.98494 2.35497 -0.25031 -0.07561 0.00960 0.00041 623.48421 -926.30470 -949.57872 0.00301 0.00000 0.00000 0.00000 - C 5.74544 2.29179 -0.46153 0.04128 0.03976 0.01053 -12.85695 1024.18967 -1464.58077 0.00357 0.00000 0.00000 0.00000 - C 3.59296 3.62526 -0.15737 0.08092 -0.07252 -0.03977 -699.62512 -7.87976 -152.41202 0.01181 0.00000 0.00000 0.00000 - C 5.08216 3.50102 -0.31451 -0.05208 0.05845 0.00801 507.58705 247.96909 -612.81875 -0.00308 0.00000 0.00000 0.00000 - C 5.64911 2.51256 9.98381 -0.04461 0.00272 0.04770 961.82342 97.21869 644.12837 -0.00919 0.00000 0.00000 0.00000 - C -0.06443 2.58354 10.47679 -0.03024 -0.03052 -0.03661 579.44573 -312.22114 990.42829 0.01372 0.00000 0.00000 0.00000 - C 6.23292 3.72845 10.33676 0.07013 0.03327 -0.01921 58.92842 603.26972 -1022.19320 0.00312 0.00000 0.00000 0.00000 - C 7.70501 3.78595 10.49100 0.01339 0.01093 -0.00619 440.59655 1307.80675 698.45374 -0.01321 0.00000 0.00000 0.00000 -32 -time= 310.000 (fs) Energy= -186.42654 (Hartree) Temperature= 758.332 (Given Temp.= 789.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.15863 -0.09602 -0.22545 0.02298 -0.01935 0.00852 -638.86718 1019.34727 493.90714 -0.02038 0.00000 0.00000 0.00000 - C 1.46689 -0.02973 -0.23672 0.03415 0.08176 0.01742 375.13945 280.88300 84.83681 -0.00006 0.00000 0.00000 0.00000 - C 7.86330 1.16523 -0.16748 0.00136 -0.00903 -0.01164 -768.23185 -679.41369 -43.77811 0.00336 0.00000 0.00000 0.00000 - C 0.75336 1.27625 -0.10142 0.02526 -0.05194 -0.01480 -418.22021 971.59879 608.28252 -0.00258 0.00000 0.00000 0.00000 - C 1.39667 0.03686 10.48068 -0.05047 0.02754 -0.02447 455.11009 -81.48680 344.27058 0.01711 0.00000 0.00000 0.00000 - C 4.18369 0.13643 10.14116 -0.00565 -0.00559 0.01386 -201.42722 -1141.80513 -636.93584 0.00951 0.00000 0.00000 0.00000 - C 2.04363 1.27451 10.26382 0.03429 0.01146 -0.00515 -18.50126 529.22300 1071.25388 -0.01057 0.00000 0.00000 0.00000 - C 3.48165 1.35618 10.12704 -0.01600 0.00601 0.00705 560.33222 323.00901 -889.52014 0.01447 0.00000 0.00000 0.00000 - C 7.19822 2.39919 -0.32612 -0.03802 -0.06726 0.00956 -1492.85289 -426.03319 540.78748 0.01531 0.00000 0.00000 0.00000 - C 1.49456 2.46985 -0.06189 0.03049 -0.00890 -0.02459 -874.57134 -398.97956 955.79893 -0.02753 0.00000 0.00000 0.00000 - C -0.60851 3.53025 -0.17222 -0.01481 0.12832 -0.00169 -143.82605 -130.90265 -73.38765 0.00072 0.00000 0.00000 0.00000 - C 0.79728 3.75814 -0.10864 -0.02525 -0.13351 0.00655 -226.89021 -206.24069 122.51623 0.02951 0.00000 0.00000 0.00000 - C 1.33139 2.48647 10.18119 -0.01955 0.01722 0.04621 801.63534 -767.66716 -312.72152 -0.00023 0.00000 0.00000 0.00000 - C 4.18532 2.59118 10.14925 -0.00084 0.00403 -0.02029 -347.39897 702.38725 308.13833 -0.01603 0.00000 0.00000 0.00000 - C 1.96411 3.72900 10.24101 0.09201 0.00999 0.01388 -290.25732 265.64915 -5.74037 0.01860 0.00000 0.00000 0.00000 - C 3.41830 3.86539 10.26276 0.03074 -0.06721 -0.02916 1826.32304 642.28832 -335.33979 -0.02598 0.00000 0.00000 0.00000 - C 2.90425 -0.13287 -0.31680 -0.02654 0.06961 -0.00406 -1325.79403 -299.06862 328.15202 0.00611 0.00000 0.00000 0.00000 - C 5.74193 -0.15090 -0.25880 0.02242 0.00569 -0.03328 -800.76361 -617.67201 -1490.65632 0.01164 0.00000 0.00000 0.00000 - C 3.59582 1.11705 -0.57226 0.03997 -0.01429 0.04321 -922.92449 1122.56536 -650.21712 -0.02512 0.00000 0.00000 0.00000 - C 5.06895 1.07291 -0.54556 -0.03833 -0.00354 0.02007 -220.65942 -1550.43076 814.06916 -0.00447 0.00000 0.00000 0.00000 - C 5.61465 0.09073 10.22374 -0.02633 -0.03022 -0.01309 1448.96440 -349.57945 931.34931 0.00679 0.00000 0.00000 0.00000 - C -0.01014 0.09457 10.49402 -0.06352 0.00289 -0.00291 -25.35602 545.37483 -759.45057 -0.00275 0.00000 0.00000 0.00000 - C 6.37140 1.24747 10.09275 -0.01197 0.05071 0.02004 -7.79695 -1094.97423 -497.39417 0.00314 0.00000 0.00000 0.00000 - C 7.75307 1.33527 10.35047 0.02583 -0.02303 0.01008 910.90849 -795.87701 1006.63511 0.00153 0.00000 0.00000 0.00000 - C 2.98781 2.34657 -0.25930 -0.08302 0.02352 0.00583 286.88771 -840.05178 -899.22110 0.00758 0.00000 0.00000 0.00000 - C 5.74698 2.30311 -0.47500 0.03125 0.01610 0.01367 154.09507 1131.76172 -1347.02538 0.00025 0.00000 0.00000 0.00000 - C 3.58958 3.62226 -0.16042 0.07985 -0.06929 -0.04057 -337.69008 -299.62187 -304.88402 0.00515 0.00000 0.00000 0.00000 - C 5.08488 3.50573 -0.32001 -0.06184 0.05196 0.00614 271.71337 470.67143 -549.16846 0.00050 0.00000 0.00000 0.00000 - C 5.65644 2.51360 9.99184 -0.05000 -0.00033 0.04437 732.71502 103.20196 803.08545 -0.01355 0.00000 0.00000 0.00000 - C -0.06015 2.57935 10.48471 -0.03060 -0.02348 -0.03737 427.88186 -419.12354 791.95984 0.00679 0.00000 0.00000 0.00000 - C 6.23631 3.73551 10.32629 0.07774 0.02417 -0.01242 338.41715 706.32052 -1047.13579 0.00809 0.00000 0.00000 0.00000 - C 7.70973 3.79880 10.49738 0.01426 -0.00424 -0.01026 471.90591 1284.64653 637.53356 -0.01691 0.00000 0.00000 0.00000 -32 -time= 311.000 (fs) Energy= -186.42999 (Hartree) Temperature= 699.594 (Given Temp.= 788.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.15350 -0.08713 -0.22042 0.02389 -0.03180 0.00492 -513.65366 889.37010 502.94447 -0.01948 0.00000 0.00000 0.00000 - C 1.47182 -0.02377 -0.23522 0.01611 0.06763 0.01971 493.57681 595.99273 150.61564 -0.00021 0.00000 0.00000 0.00000 - C 7.85607 1.15842 -0.16837 0.00311 0.00169 -0.00929 -723.51158 -681.08258 -88.54497 0.00430 0.00000 0.00000 0.00000 - C 0.75041 1.28337 -0.09624 0.02100 -0.06238 -0.01552 -295.06427 712.74455 517.49805 -0.00167 0.00000 0.00000 0.00000 - C 1.39896 0.03719 10.48296 -0.05086 0.02895 -0.02447 228.55541 33.66872 228.00340 0.01476 0.00000 0.00000 0.00000 - C 4.18155 0.12537 10.13567 0.00913 0.01368 0.01410 -213.90677 -1106.01230 -548.66726 0.00748 0.00000 0.00000 0.00000 - C 2.04483 1.28000 10.27378 0.04167 0.00142 -0.00864 120.60906 548.40270 995.73454 -0.00645 0.00000 0.00000 0.00000 - C 3.48633 1.35948 10.11889 -0.01912 0.00013 0.01084 467.29716 330.74133 -815.80799 0.00811 0.00000 0.00000 0.00000 - C 7.18252 2.39243 -0.32060 -0.02046 -0.05300 0.00827 -1569.80789 -675.25067 551.60109 0.01692 0.00000 0.00000 0.00000 - C 1.48749 2.46571 -0.05381 0.03518 -0.00333 -0.02703 -707.06122 -414.44319 807.85791 -0.02530 0.00000 0.00000 0.00000 - C -0.61047 3.53418 -0.17299 -0.02233 0.11703 -0.00149 -196.14190 392.80809 -76.55392 -0.00375 0.00000 0.00000 0.00000 - C 0.79411 3.75081 -0.10721 -0.02014 -0.11629 0.00600 -317.03165 -733.59333 142.58220 0.02582 0.00000 0.00000 0.00000 - C 1.33821 2.47988 10.18008 -0.02643 0.03021 0.04878 681.94718 -659.06131 -110.67197 0.00251 0.00000 0.00000 0.00000 - C 4.18199 2.59801 10.15136 0.01145 -0.00311 -0.02136 -333.02285 682.79447 210.56233 -0.01413 0.00000 0.00000 0.00000 - C 1.96506 3.73193 10.24151 0.09692 0.00678 0.01256 95.28210 292.36849 50.38921 0.01280 0.00000 0.00000 0.00000 - C 3.43687 3.86878 10.25840 0.00748 -0.07368 -0.02687 1856.97527 338.73474 -435.79662 -0.01920 0.00000 0.00000 0.00000 - C 2.89060 -0.13290 -0.31385 -0.01022 0.06695 -0.00591 -1365.02138 -3.30259 294.95107 0.00640 0.00000 0.00000 0.00000 - C 5.73524 -0.15654 -0.27429 0.02890 0.01279 -0.02649 -669.54766 -563.18766 -1548.74484 0.01865 0.00000 0.00000 0.00000 - C 3.58868 1.12713 -0.57669 0.04514 -0.03463 0.04355 -714.73670 1007.72264 -443.03380 -0.02339 0.00000 0.00000 0.00000 - C 5.06531 1.05805 -0.53703 -0.03856 0.02203 0.01323 -363.79900 -1485.51581 853.29325 -0.00883 0.00000 0.00000 0.00000 - C 5.62734 0.08619 10.23205 -0.04346 -0.02624 -0.01857 1268.92871 -453.47891 830.99176 0.01105 0.00000 0.00000 0.00000 - C -0.01294 0.09987 10.48669 -0.05175 -0.00338 0.00168 -279.97181 529.21978 -732.48867 0.00495 0.00000 0.00000 0.00000 - C 6.37084 1.23912 10.08884 -0.00184 0.06094 0.02495 -55.61249 -834.72419 -391.34118 -0.00050 0.00000 0.00000 0.00000 - C 7.76275 1.32679 10.36042 0.01205 -0.01207 0.00452 968.47631 -847.99566 995.76694 0.00381 0.00000 0.00000 0.00000 - C 2.98719 2.33954 -0.26760 -0.08607 0.03631 0.01048 -62.21610 -702.37612 -829.92471 0.01191 0.00000 0.00000 0.00000 - C 5.74970 2.31450 -0.48723 0.01929 -0.00508 0.01695 272.17029 1138.89336 -1223.27317 -0.00303 0.00000 0.00000 0.00000 - C 3.58959 3.61663 -0.16495 0.07304 -0.06025 -0.04106 1.27771 -563.47398 -452.86515 -0.00237 0.00000 0.00000 0.00000 - C 5.08496 3.51229 -0.32497 -0.06782 0.04218 0.00387 8.71563 656.02296 -496.47547 0.00402 0.00000 0.00000 0.00000 - C 5.66138 2.51456 10.00125 -0.05214 -0.00169 0.04098 493.87149 96.62662 940.76182 -0.01756 0.00000 0.00000 0.00000 - C -0.05732 2.57442 10.49071 -0.02873 -0.01650 -0.03743 282.75897 -492.32192 600.87946 0.00021 0.00000 0.00000 0.00000 - C 6.24265 3.74319 10.31585 0.08190 0.01309 -0.00627 634.38425 767.68599 -1043.81958 0.01227 0.00000 0.00000 0.00000 - C 7.71479 3.81082 10.50301 0.01367 -0.01864 -0.01424 505.28055 1202.02295 563.57617 -0.02009 0.00000 0.00000 0.00000 -32 -time= 312.000 (fs) Energy= -186.43467 (Hartree) Temperature= 656.931 (Given Temp.= 787.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14958 -0.07996 -0.21545 0.02335 -0.04199 0.00119 -391.58625 716.57262 497.44282 -0.01760 0.00000 0.00000 0.00000 - C 1.47716 -0.01538 -0.23299 -0.00403 0.04842 0.02210 533.74173 838.69631 222.42567 -0.00014 0.00000 0.00000 0.00000 - C 7.84932 1.15202 -0.16958 0.00572 0.01158 -0.00686 -674.66916 -640.06515 -121.63403 0.00539 0.00000 0.00000 0.00000 - C 0.74845 1.28763 -0.09195 0.01642 -0.07003 -0.01600 -195.61536 425.54289 428.86475 -0.00079 0.00000 0.00000 0.00000 - C 1.39908 0.03868 10.48413 -0.04811 0.02836 -0.02474 12.08444 148.69693 117.83038 0.01136 0.00000 0.00000 0.00000 - C 4.17989 0.11542 10.13103 0.02225 0.03124 0.01407 -166.35051 -995.30088 -464.39771 0.00550 0.00000 0.00000 0.00000 - C 2.04766 1.28526 10.28289 0.04533 -0.00753 -0.01156 282.50640 526.61989 910.84810 -0.00231 0.00000 0.00000 0.00000 - C 3.49000 1.36263 10.11157 -0.02065 -0.00552 0.01424 366.78925 314.68619 -731.25062 0.00192 0.00000 0.00000 0.00000 - C 7.16679 2.38388 -0.31503 -0.00177 -0.03562 0.00725 -1573.45563 -854.96155 557.14545 0.01806 0.00000 0.00000 0.00000 - C 1.48219 2.46164 -0.04723 0.03764 0.00064 -0.02894 -529.77282 -407.04498 658.27283 -0.02176 0.00000 0.00000 0.00000 - C -0.61323 3.54263 -0.17378 -0.02944 0.09962 -0.00124 -276.31832 844.85932 -78.79083 -0.00791 0.00000 0.00000 0.00000 - C 0.79028 3.73915 -0.10562 -0.01302 -0.09243 0.00487 -382.30128 -1165.48382 159.51033 0.02055 0.00000 0.00000 0.00000 - C 1.34362 2.47484 10.18100 -0.03076 0.04175 0.05034 541.18424 -504.18793 91.40058 0.00461 0.00000 0.00000 0.00000 - C 4.17929 2.60437 10.15250 0.02242 -0.01120 -0.02189 -270.16726 636.01327 113.80745 -0.01173 0.00000 0.00000 0.00000 - C 1.96987 3.73498 10.24249 0.09594 0.00447 0.01162 481.15263 305.05284 98.38213 0.00691 0.00000 0.00000 0.00000 - C 3.45481 3.86903 10.25318 -0.01373 -0.07707 -0.02414 1793.90546 24.78246 -522.31860 -0.01153 0.00000 0.00000 0.00000 - C 2.87723 -0.13023 -0.31129 0.00875 0.05995 -0.00729 -1337.70795 266.74706 256.21908 0.00675 0.00000 0.00000 0.00000 - C 5.73004 -0.16137 -0.29007 0.03371 0.01973 -0.01988 -519.46650 -483.33964 -1577.86331 0.02399 0.00000 0.00000 0.00000 - C 3.58371 1.13531 -0.57915 0.04731 -0.05102 0.04372 -496.90427 817.56951 -245.36435 -0.02104 0.00000 0.00000 0.00000 - C 5.06030 1.04483 -0.52839 -0.03732 0.04417 0.00664 -500.94342 -1322.13189 863.67727 -0.01232 0.00000 0.00000 0.00000 - C 5.63764 0.08083 10.23919 -0.05588 -0.01950 -0.02348 1030.04072 -536.44787 714.31138 0.01460 0.00000 0.00000 0.00000 - C -0.01768 0.10476 10.47980 -0.03754 -0.01051 0.00586 -474.51674 489.07327 -689.05794 0.01265 0.00000 0.00000 0.00000 - C 6.37024 1.23365 10.08613 0.00557 0.06728 0.02953 -60.22594 -547.13636 -271.23412 -0.00461 0.00000 0.00000 0.00000 - C 7.77243 1.31825 10.37006 -0.00295 0.00019 -0.00101 968.43362 -854.04447 963.90170 0.00641 0.00000 0.00000 0.00000 - C 2.98313 2.33434 -0.27506 -0.08492 0.04634 0.01400 -406.00662 -520.71071 -746.10015 0.01541 0.00000 0.00000 0.00000 - C 5.75307 2.32511 -0.49817 0.00586 -0.02212 0.02032 336.25953 1061.29245 -1093.62371 -0.00594 0.00000 0.00000 0.00000 - C 3.59255 3.60885 -0.17091 0.06161 -0.04710 -0.04103 295.62472 -777.99663 -595.71875 -0.00982 0.00000 0.00000 0.00000 - C 5.08231 3.52022 -0.32953 -0.06973 0.02976 0.00129 -265.09003 793.14792 -456.05025 0.00718 0.00000 0.00000 0.00000 - C 5.66396 2.51541 10.01184 -0.05103 -0.00154 0.03755 258.90137 85.01168 1058.60259 -0.02105 0.00000 0.00000 0.00000 - C -0.05579 2.56908 10.49491 -0.02506 -0.00973 -0.03689 152.77311 -534.07158 419.75205 -0.00570 0.00000 0.00000 0.00000 - C 6.25198 3.75101 10.30568 0.08228 0.00099 -0.00092 932.66808 781.95908 -1016.78651 0.01562 0.00000 0.00000 0.00000 - C 7.72014 3.82148 10.50779 0.01188 -0.03181 -0.01798 535.03274 1066.59979 477.79631 -0.02265 0.00000 0.00000 0.00000 -32 -time= 313.000 (fs) Energy= -186.44034 (Hartree) Temperature= 626.620 (Given Temp.= 786.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14680 -0.07484 -0.21067 0.02160 -0.04927 -0.00256 -278.24591 512.14093 477.80356 -0.01495 0.00000 0.00000 0.00000 - C 1.48207 -0.00545 -0.22999 -0.02357 0.02735 0.02412 491.33736 992.94786 300.58128 0.00038 0.00000 0.00000 0.00000 - C 7.84313 1.14640 -0.17102 0.00898 0.01998 -0.00437 -618.55874 -561.97540 -143.45063 0.00630 0.00000 0.00000 0.00000 - C 0.74726 1.28885 -0.08852 0.01190 -0.07427 -0.01618 -119.81798 122.29135 343.24037 -0.00029 0.00000 0.00000 0.00000 - C 1.39725 0.04124 10.48426 -0.04232 0.02593 -0.02522 -182.57004 255.84145 12.17602 0.00723 0.00000 0.00000 0.00000 - C 4.17920 0.10721 10.12718 0.03243 0.04510 0.01396 -68.49196 -820.54355 -385.00365 0.00346 0.00000 0.00000 0.00000 - C 2.05217 1.28997 10.29108 0.04497 -0.01439 -0.01396 451.48359 470.48060 819.53753 0.00155 0.00000 0.00000 0.00000 - C 3.49265 1.36540 10.10519 -0.02045 -0.01065 0.01715 265.54215 277.06209 -638.10544 -0.00358 0.00000 0.00000 0.00000 - C 7.15175 2.37432 -0.30944 0.01605 -0.01746 0.00629 -1503.56032 -956.74686 559.02324 0.01888 0.00000 0.00000 0.00000 - C 1.47867 2.45779 -0.04214 0.03793 0.00255 -0.03034 -352.04178 -384.51330 509.19793 -0.01743 0.00000 0.00000 0.00000 - C -0.61705 3.55468 -0.17458 -0.03456 0.07848 -0.00071 -381.55694 1205.32399 -80.02576 -0.01152 0.00000 0.00000 0.00000 - C 0.78612 3.72434 -0.10390 -0.00607 -0.06546 0.00358 -416.11288 -1481.18225 171.24202 0.01449 0.00000 0.00000 0.00000 - C 1.34752 2.47173 10.18389 -0.03209 0.05068 0.05102 390.60472 -311.07192 289.87592 0.00598 0.00000 0.00000 0.00000 - C 4.17762 2.60996 10.15270 0.03175 -0.02000 -0.02199 -166.50238 559.70764 19.85293 -0.00884 0.00000 0.00000 0.00000 - C 1.97832 3.73806 10.24390 0.08991 0.00320 0.01106 844.54754 308.15875 140.31583 0.00118 0.00000 0.00000 0.00000 - C 3.47131 3.86616 10.24724 -0.03173 -0.07616 -0.02129 1650.66200 -287.23371 -594.21978 -0.00366 0.00000 0.00000 0.00000 - C 2.86486 -0.12528 -0.30914 0.02845 0.05033 -0.00836 -1236.93038 495.49790 214.18916 0.00709 0.00000 0.00000 0.00000 - C 5.72646 -0.16517 -0.30588 0.03627 0.02614 -0.01373 -358.07265 -380.04450 -1580.85933 0.02738 0.00000 0.00000 0.00000 - C 3.58089 1.14103 -0.57972 0.04597 -0.06192 0.04405 -281.75797 571.78757 -57.09443 -0.01850 0.00000 0.00000 0.00000 - C 5.05403 1.03404 -0.51991 -0.03437 0.06167 0.00065 -626.92510 -1079.21703 848.07478 -0.01473 0.00000 0.00000 0.00000 - C 5.64518 0.07494 10.24504 -0.06301 -0.01051 -0.02772 754.22189 -588.80898 584.54888 0.01729 0.00000 0.00000 0.00000 - C -0.02371 0.10899 10.47348 -0.02192 -0.01803 0.00951 -602.71016 422.77929 -631.76068 0.01996 0.00000 0.00000 0.00000 - C 6.36989 1.23116 10.08474 0.00971 0.06942 0.03375 -34.82281 -248.95695 -138.94463 -0.00895 0.00000 0.00000 0.00000 - C 7.78153 1.31014 10.37919 -0.01809 0.01312 -0.00620 909.08837 -811.43583 912.50917 0.00920 0.00000 0.00000 0.00000 - C 2.97584 2.33125 -0.28160 -0.07962 0.05210 0.01614 -728.62325 -308.26563 -653.17518 0.01753 0.00000 0.00000 0.00000 - C 5.75650 2.33431 -0.50775 -0.00838 -0.03448 0.02351 343.42132 920.13238 -958.22242 -0.00835 0.00000 0.00000 0.00000 - C 3.59785 3.59955 -0.17823 0.04676 -0.03173 -0.04023 529.62157 -929.84811 -732.12511 -0.01616 0.00000 0.00000 0.00000 - C 5.07698 3.52896 -0.33382 -0.06720 0.01589 -0.00157 -533.37631 874.37928 -428.61875 0.00988 0.00000 0.00000 0.00000 - C 5.66437 2.51616 10.02342 -0.04693 -0.00018 0.03402 40.38511 74.65602 1158.10962 -0.02387 0.00000 0.00000 0.00000 - C -0.05535 2.56361 10.49741 -0.02009 -0.00336 -0.03577 44.19447 -547.13230 250.31765 -0.01065 0.00000 0.00000 0.00000 - C 6.26416 3.75848 10.29597 0.07856 -0.01089 0.00361 1218.84857 747.68409 -970.78280 0.01812 0.00000 0.00000 0.00000 - C 7.72570 3.83034 10.51161 0.00930 -0.04339 -0.02131 556.71887 886.10512 381.79270 -0.02443 0.00000 0.00000 0.00000 -32 -time= 314.000 (fs) Energy= -186.44714 (Hartree) Temperature= 607.523 (Given Temp.= 785.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14502 -0.07195 -0.20622 0.01878 -0.05292 -0.00623 -177.85606 288.99190 444.66339 -0.01160 0.00000 0.00000 0.00000 - C 1.48580 0.00511 -0.22615 -0.04008 0.00659 0.02544 372.85241 1056.23167 383.55719 0.00134 0.00000 0.00000 0.00000 - C 7.83760 1.14185 -0.17256 0.01261 0.02627 -0.00192 -552.97089 -454.63487 -154.37882 0.00673 0.00000 0.00000 0.00000 - C 0.74659 1.28702 -0.08591 0.00766 -0.07476 -0.01602 -66.11818 -183.27370 261.53484 -0.00031 0.00000 0.00000 0.00000 - C 1.39380 0.04472 10.48335 -0.03385 0.02199 -0.02579 -344.75279 348.38616 -90.31543 0.00273 0.00000 0.00000 0.00000 - C 4.17986 0.10121 10.12407 0.03884 0.05369 0.01392 65.65416 -599.52452 -310.48662 0.00127 0.00000 0.00000 0.00000 - C 2.05829 1.29387 10.29832 0.04054 -0.01859 -0.01591 611.53324 390.08757 724.15324 0.00490 0.00000 0.00000 0.00000 - C 3.49435 1.36761 10.09981 -0.01851 -0.01507 0.01952 170.36312 220.95007 -538.70510 -0.00799 0.00000 0.00000 0.00000 - C 7.13808 2.36450 -0.30386 0.03133 -0.00019 0.00523 -1367.39296 -981.78619 557.76320 0.01941 0.00000 0.00000 0.00000 - C 1.47685 2.45423 -0.03851 0.03612 0.00225 -0.03127 -182.23698 -355.93191 362.43287 -0.01279 0.00000 0.00000 0.00000 - C -0.62208 3.56933 -0.17537 -0.03657 0.05537 0.00021 -502.96102 1464.91642 -79.22564 -0.01437 0.00000 0.00000 0.00000 - C 0.78191 3.70759 -0.10213 -0.00083 -0.03815 0.00235 -420.85922 -1675.06061 177.45120 0.00840 0.00000 0.00000 0.00000 - C 1.34995 2.47081 10.18871 -0.03034 0.05620 0.05087 242.50490 -91.71431 481.92570 0.00658 0.00000 0.00000 0.00000 - C 4.17732 2.61449 10.15200 0.03899 -0.02905 -0.02165 -30.47335 452.41879 -69.95469 -0.00548 0.00000 0.00000 0.00000 - C 1.98999 3.74112 10.24568 0.07964 0.00284 0.01085 1167.34308 306.48131 178.20136 -0.00404 0.00000 0.00000 0.00000 - C 3.48576 3.86035 10.24072 -0.04554 -0.07006 -0.01852 1444.19007 -580.97980 -652.06943 0.00373 0.00000 0.00000 0.00000 - C 2.85422 -0.11853 -0.30744 0.04670 0.03966 -0.00922 -1063.38710 675.17022 170.15179 0.00723 0.00000 0.00000 0.00000 - C 5.72452 -0.16773 -0.32149 0.03615 0.03156 -0.00823 -194.67284 -256.47648 -1561.35705 0.02861 0.00000 0.00000 0.00000 - C 3.58006 1.14397 -0.57849 0.04091 -0.06646 0.04464 -82.83375 294.71918 123.31650 -0.01597 0.00000 0.00000 0.00000 - C 5.04667 1.02625 -0.51180 -0.02939 0.07392 -0.00451 -735.88865 -779.03975 810.33052 -0.01595 0.00000 0.00000 0.00000 - C 5.64982 0.06891 10.24948 -0.06469 -0.00037 -0.03125 464.06483 -603.23813 444.78217 0.01901 0.00000 0.00000 0.00000 - C -0.03034 0.11228 10.46785 -0.00617 -0.02523 0.01249 -662.59793 329.95008 -563.47729 0.02644 0.00000 0.00000 0.00000 - C 6.36995 1.23159 10.08477 0.01063 0.06753 0.03749 6.00155 43.10984 3.76241 -0.01317 0.00000 0.00000 0.00000 - C 7.78945 1.30294 10.38763 -0.03229 0.02576 -0.01082 792.90064 -719.91317 844.03590 0.01193 0.00000 0.00000 0.00000 - C 2.96569 2.33042 -0.28717 -0.07032 0.05280 0.01668 -1015.42327 -83.30139 -557.11961 0.01802 0.00000 0.00000 0.00000 - C 5.75943 2.34168 -0.51593 -0.02247 -0.04232 0.02643 293.25608 737.28073 -817.95494 -0.01031 0.00000 0.00000 0.00000 - C 3.60478 3.58941 -0.18683 0.02947 -0.01571 -0.03857 693.19113 -1013.76285 -859.87874 -0.02061 0.00000 0.00000 0.00000 - C 5.06918 3.53793 -0.33796 -0.06003 0.00203 -0.00459 -779.31270 897.04883 -414.70988 0.01218 0.00000 0.00000 0.00000 - C 5.66286 2.51686 10.03582 -0.04011 0.00198 0.03035 -150.98024 70.40804 1240.33685 -0.02588 0.00000 0.00000 0.00000 - C -0.05574 2.55827 10.49835 -0.01433 0.00253 -0.03413 -39.00859 -534.67447 93.94052 -0.01443 0.00000 0.00000 0.00000 - C 6.27894 3.76517 10.28687 0.07059 -0.02128 0.00726 1478.06141 668.24066 -910.24629 0.01965 0.00000 0.00000 0.00000 - C 7.73138 3.83703 10.51438 0.00651 -0.05302 -0.02415 567.80993 668.92066 277.53988 -0.02524 0.00000 0.00000 0.00000 -32 -time= 315.000 (fs) Energy= -186.45518 (Hartree) Temperature= 599.734 (Given Temp.= 784.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14408 -0.07133 -0.20223 0.01503 -0.05232 -0.00973 -93.81790 61.96986 398.99096 -0.00757 0.00000 0.00000 0.00000 - C 1.48774 0.01545 -0.22146 -0.05153 -0.01274 0.02589 193.87099 1034.49811 468.65000 0.00256 0.00000 0.00000 0.00000 - C 7.83284 1.13858 -0.17411 0.01620 0.03007 0.00038 -476.68723 -327.64369 -155.19248 0.00651 0.00000 0.00000 0.00000 - C 0.74627 1.28225 -0.08406 0.00375 -0.07142 -0.01548 -32.15680 -476.87116 184.71646 -0.00074 0.00000 0.00000 0.00000 - C 1.38915 0.04893 10.48145 -0.02323 0.01708 -0.02633 -465.70794 421.26938 -190.48286 -0.00179 0.00000 0.00000 0.00000 - C 4.18206 0.09766 10.12167 0.04104 0.05614 0.01397 219.56244 -355.13663 -240.14653 -0.00108 0.00000 0.00000 0.00000 - C 2.06576 1.29684 10.30459 0.03235 -0.01981 -0.01740 747.30761 297.14089 626.56351 0.00757 0.00000 0.00000 0.00000 - C 3.49523 1.36911 10.09545 -0.01484 -0.01869 0.02125 87.80167 149.97270 -435.29381 -0.01107 0.00000 0.00000 0.00000 - C 7.12630 2.35512 -0.29833 0.04280 0.01525 0.00399 -1178.16310 -937.53801 553.22716 0.01945 0.00000 0.00000 0.00000 - C 1.47657 2.45093 -0.03632 0.03224 0.00003 -0.03173 -27.94952 -330.50848 219.36342 -0.00825 0.00000 0.00000 0.00000 - C -0.62835 3.58555 -0.17612 -0.03484 0.03133 0.00142 -627.65606 1621.49015 -74.86467 -0.01635 0.00000 0.00000 0.00000 - C 0.77786 3.69007 -0.10034 0.00199 -0.01236 0.00127 -404.93120 -1752.39140 178.69063 0.00279 0.00000 0.00000 0.00000 - C 1.35104 2.47221 10.19537 -0.02553 0.05804 0.04995 108.81839 139.52836 665.23206 0.00644 0.00000 0.00000 0.00000 - C 4.17860 2.61763 10.15045 0.04378 -0.03772 -0.02090 128.44246 314.36248 -154.34689 -0.00179 0.00000 0.00000 0.00000 - C 2.00435 3.74416 10.24782 0.06604 0.00308 0.01090 1435.59731 303.94408 213.76280 -0.00838 0.00000 0.00000 0.00000 - C 3.49770 3.85197 10.23374 -0.05438 -0.05865 -0.01599 1194.04980 -837.35715 -697.10986 0.01000 0.00000 0.00000 0.00000 - C 2.84596 -0.11048 -0.30619 0.06137 0.02885 -0.00979 -825.98098 804.49326 124.98111 0.00692 0.00000 0.00000 0.00000 - C 5.72412 -0.16891 -0.33672 0.03303 0.03550 -0.00340 -39.69427 -117.19208 -1523.18496 0.02761 0.00000 0.00000 0.00000 - C 3.58092 1.14410 -0.57551 0.03239 -0.06467 0.04543 86.22641 12.76775 297.89701 -0.01337 0.00000 0.00000 0.00000 - C 5.03847 1.02180 -0.50426 -0.02217 0.08087 -0.00876 -820.88833 -444.71058 754.87307 -0.01601 0.00000 0.00000 0.00000 - C 5.65164 0.06314 10.25246 -0.06111 0.00963 -0.03397 181.46538 -577.06452 298.03124 0.01974 0.00000 0.00000 0.00000 - C -0.03691 0.11441 10.46297 0.00835 -0.03115 0.01473 -657.14743 212.94033 -487.30660 0.03158 0.00000 0.00000 0.00000 - C 6.37044 1.23473 10.08632 0.00877 0.06224 0.04063 48.66392 313.97565 154.92616 -0.01683 0.00000 0.00000 0.00000 - C 7.79572 1.29711 10.39524 -0.04437 0.03684 -0.01468 626.12394 -582.83046 761.51675 0.01429 0.00000 0.00000 0.00000 - C 2.95316 2.33176 -0.29181 -0.05741 0.04863 0.01581 -1252.99005 133.85137 -464.32768 0.01688 0.00000 0.00000 0.00000 - C 5.76132 2.34701 -0.52267 -0.03519 -0.04631 0.02902 189.05576 532.57058 -673.80601 -0.01194 0.00000 0.00000 0.00000 - C 3.61258 3.57911 -0.19659 0.01059 -0.00027 -0.03608 780.50455 -1030.75207 -976.42108 -0.02275 0.00000 0.00000 0.00000 - C 5.05932 3.54657 -0.34211 -0.04828 -0.01044 -0.00776 -986.10880 864.16997 -414.35801 0.01426 0.00000 0.00000 0.00000 - C 5.65980 2.51761 10.04888 -0.03102 0.00451 0.02649 -306.10469 75.19766 1305.98831 -0.02702 0.00000 0.00000 0.00000 - C -0.05669 2.55327 10.49787 -0.00831 0.00775 -0.03203 -95.11747 -499.92858 -48.36467 -0.01692 0.00000 0.00000 0.00000 - C 6.29590 3.77068 10.27848 0.05837 -0.02908 0.01009 1695.52996 551.66233 -839.33884 0.02011 0.00000 0.00000 0.00000 - C 7.73706 3.84127 10.51606 0.00408 -0.06029 -0.02636 568.08118 424.11988 167.13431 -0.02485 0.00000 0.00000 0.00000 -32 -time= 316.000 (fs) Energy= -186.46417 (Hartree) Temperature= 602.006 (Given Temp.= 783.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14379 -0.07285 -0.19881 0.01040 -0.04711 -0.01301 -28.89570 -152.29546 341.94244 -0.00292 0.00000 0.00000 0.00000 - C 1.48751 0.02483 -0.21594 -0.05673 -0.03031 0.02536 -23.04191 937.38741 552.55202 0.00378 0.00000 0.00000 0.00000 - C 7.82894 1.13666 -0.17558 0.01939 0.03119 0.00252 -390.16739 -191.58487 -146.92653 0.00560 0.00000 0.00000 0.00000 - C 0.74612 1.27480 -0.08292 0.00013 -0.06440 -0.01458 -15.56340 -744.60160 113.88509 -0.00133 0.00000 0.00000 0.00000 - C 1.38376 0.05365 10.47856 -0.01121 0.01183 -0.02669 -539.08022 471.76589 -288.64078 -0.00597 0.00000 0.00000 0.00000 - C 4.18581 0.09654 10.11994 0.03906 0.05261 0.01406 375.82179 -112.45556 -173.15273 -0.00346 0.00000 0.00000 0.00000 - C 2.07421 1.29888 10.30987 0.02106 -0.01831 -0.01841 845.16950 203.94837 528.45569 0.00946 0.00000 0.00000 0.00000 - C 3.49547 1.36979 10.09215 -0.00963 -0.02139 0.02235 23.92124 67.80388 -330.29706 -0.01278 0.00000 0.00000 0.00000 - C 7.11677 2.34678 -0.29288 0.04980 0.02833 0.00246 -953.13664 -834.50499 544.84214 0.01878 0.00000 0.00000 0.00000 - C 1.47761 2.44777 -0.03551 0.02635 -0.00356 -0.03170 103.65873 -315.81664 81.28175 -0.00411 0.00000 0.00000 0.00000 - C -0.63576 3.60231 -0.17678 -0.02938 0.00695 0.00287 -740.83017 1676.66080 -65.90753 -0.01730 0.00000 0.00000 0.00000 - C 0.77407 3.67282 -0.09859 0.00240 0.01079 0.00035 -379.04046 -1725.07436 175.83678 -0.00209 0.00000 0.00000 0.00000 - C 1.35104 2.47589 10.20374 -0.01812 0.05621 0.04834 0.78874 368.05105 837.77183 0.00563 0.00000 0.00000 0.00000 - C 4.18160 2.61911 10.14813 0.04577 -0.04525 -0.01979 299.80083 148.00416 -232.16687 0.00200 0.00000 0.00000 0.00000 - C 2.02074 3.74719 10.25030 0.04984 0.00345 0.01106 1639.30327 302.99575 248.32576 -0.01151 0.00000 0.00000 0.00000 - C 3.50691 3.84160 10.22643 -0.05801 -0.04283 -0.01373 921.50673 -1037.56903 -731.14318 0.01471 0.00000 0.00000 0.00000 - C 2.84055 -0.10162 -0.30539 0.07073 0.01827 -0.00996 -541.41723 885.67400 79.79178 0.00601 0.00000 0.00000 0.00000 - C 5.72508 -0.16859 -0.35142 0.02704 0.03758 0.00084 95.62326 31.50737 -1469.86215 0.02448 0.00000 0.00000 0.00000 - C 3.58306 1.14161 -0.57082 0.02115 -0.05743 0.04600 213.40411 -249.29010 468.35957 -0.01053 0.00000 0.00000 0.00000 - C 5.02972 1.02082 -0.49740 -0.01275 0.08277 -0.01208 -874.30673 -98.08563 686.05919 -0.01502 0.00000 0.00000 0.00000 - C 5.65090 0.05801 10.25394 -0.05275 0.01834 -0.03581 -73.60287 -512.67725 147.42919 0.01950 0.00000 0.00000 0.00000 - C -0.04285 0.11519 10.45891 0.02043 -0.03478 0.01622 -594.39692 77.61768 -406.38005 0.03495 0.00000 0.00000 0.00000 - C 6.37126 1.24025 10.08945 0.00477 0.05444 0.04305 81.97127 551.81582 312.28321 -0.01957 0.00000 0.00000 0.00000 - C 7.79991 1.29303 10.40193 -0.05338 0.04500 -0.01771 419.09709 -408.15489 668.45808 0.01600 0.00000 0.00000 0.00000 - C 2.93886 2.33501 -0.29561 -0.04160 0.04055 0.01384 -1429.85882 324.60239 -380.01152 0.01439 0.00000 0.00000 0.00000 - C 5.76171 2.35023 -0.52793 -0.04530 -0.04719 0.03128 38.44188 321.83806 -526.86810 -0.01332 0.00000 0.00000 0.00000 - C 3.62047 3.56924 -0.20738 -0.00910 0.01374 -0.03292 788.90067 -986.39983 -1079.35758 -0.02261 0.00000 0.00000 0.00000 - C 5.04795 3.55441 -0.34638 -0.03253 -0.02033 -0.01092 -1137.84569 783.86391 -427.56284 0.01621 0.00000 0.00000 0.00000 - C 5.65562 2.51852 10.06243 -0.02014 0.00703 0.02243 -418.00920 90.11355 1355.41615 -0.02722 0.00000 0.00000 0.00000 - C -0.05794 2.54880 10.49611 -0.00239 0.01222 -0.02951 -124.52757 -446.54456 -175.85811 -0.01809 0.00000 0.00000 0.00000 - C 6.31447 3.77478 10.27086 0.04217 -0.03366 0.01216 1856.78403 409.75914 -761.64705 0.01947 0.00000 0.00000 0.00000 - C 7.74266 3.84289 10.51659 0.00248 -0.06495 -0.02791 559.52776 161.64555 53.09143 -0.02314 0.00000 0.00000 0.00000 -32 -time= 317.000 (fs) Energy= -186.47338 (Hartree) Temperature= 610.181 (Given Temp.= 782.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14394 -0.07622 -0.19607 0.00501 -0.03725 -0.01592 14.41848 -336.46380 274.75393 0.00210 0.00000 0.00000 0.00000 - C 1.48500 0.03258 -0.20962 -0.05530 -0.04615 0.02387 -251.62141 775.01820 631.69160 0.00476 0.00000 0.00000 0.00000 - C 7.82598 1.13609 -0.17689 0.02185 0.02976 0.00442 -295.13172 -57.21743 -130.55543 0.00410 0.00000 0.00000 0.00000 - C 0.74597 1.26507 -0.08242 -0.00329 -0.05417 -0.01334 -14.35707 -973.60476 49.99096 -0.00174 0.00000 0.00000 0.00000 - C 1.37814 0.05865 10.47472 0.00136 0.00669 -0.02670 -561.59153 499.64644 -384.45940 -0.00946 0.00000 0.00000 0.00000 - C 4.19099 0.09759 10.11885 0.03351 0.04414 0.01399 517.97958 105.23221 -108.96730 -0.00565 0.00000 0.00000 0.00000 - C 2.08316 1.30009 10.31419 0.00767 -0.01461 -0.01896 894.57319 121.23449 431.46955 0.01058 0.00000 0.00000 0.00000 - C 3.49531 1.36957 10.08989 -0.00320 -0.02315 0.02285 -16.05734 -21.61295 -225.89603 -0.01326 0.00000 0.00000 0.00000 - C 7.10965 2.33993 -0.28756 0.05214 0.03882 0.00059 -711.19740 -684.46151 531.62845 0.01722 0.00000 0.00000 0.00000 - C 1.47967 2.44460 -0.03601 0.01849 -0.00774 -0.03118 205.90417 -316.81554 -50.50627 -0.00062 0.00000 0.00000 0.00000 - C -0.64405 3.61865 -0.17729 -0.02079 -0.01732 0.00445 -828.30304 1633.70626 -51.57018 -0.01713 0.00000 0.00000 0.00000 - C 0.77054 3.65673 -0.09689 0.00101 0.03057 -0.00042 -353.25190 -1608.22055 169.73656 -0.00625 0.00000 0.00000 0.00000 - C 1.35032 2.48169 10.21372 -0.00880 0.05137 0.04611 -72.58398 579.95377 997.81130 0.00421 0.00000 0.00000 0.00000 - C 4.18632 2.61870 10.14511 0.04464 -0.05080 -0.01829 472.32509 -41.36914 -302.47416 0.00555 0.00000 0.00000 0.00000 - C 2.03845 3.75024 10.25312 0.03186 0.00370 0.01124 1771.49914 304.14143 282.50459 -0.01327 0.00000 0.00000 0.00000 - C 3.51339 3.82993 10.21888 -0.05649 -0.02451 -0.01175 647.68837 -1166.88141 -755.75640 0.01768 0.00000 0.00000 0.00000 - C 2.83823 -0.09240 -0.30503 0.07380 0.00807 -0.00950 -232.21912 922.10108 36.02526 0.00446 0.00000 0.00000 0.00000 - C 5.72708 -0.16677 -0.36546 0.01862 0.03771 0.00464 200.98459 182.26902 -1404.17834 0.01955 0.00000 0.00000 0.00000 - C 3.58596 1.13690 -0.56448 0.00833 -0.04601 0.04606 289.95647 -471.09136 634.59675 -0.00730 0.00000 0.00000 0.00000 - C 5.02083 1.02323 -0.49132 -0.00158 0.08025 -0.01457 -888.84438 241.06382 608.04104 -0.01312 0.00000 0.00000 0.00000 - C 5.64806 0.05384 10.25390 -0.04038 0.02496 -0.03667 -283.96784 -416.67844 -3.79490 0.01836 0.00000 0.00000 0.00000 - C -0.04772 0.11453 10.45568 0.02910 -0.03536 0.01697 -486.49429 -66.41721 -323.56462 0.03622 0.00000 0.00000 0.00000 - C 6.37224 1.24773 10.09418 -0.00059 0.04501 0.04456 97.79366 748.75863 473.19087 -0.02113 0.00000 0.00000 0.00000 - C 7.80176 1.29094 10.40761 -0.05848 0.04906 -0.01986 185.31868 -208.70618 568.38963 0.01685 0.00000 0.00000 0.00000 - C 2.92348 2.33975 -0.29869 -0.02390 0.03005 0.01122 -1537.58538 474.95224 -307.96567 0.01105 0.00000 0.00000 0.00000 - C 5.76024 2.35140 -0.53171 -0.05186 -0.04557 0.03330 -146.50390 117.24193 -377.98946 -0.01449 0.00000 0.00000 0.00000 - C 3.62766 3.56035 -0.21905 -0.02868 0.02588 -0.02930 718.64011 -888.94704 -1166.87958 -0.02063 0.00000 0.00000 0.00000 - C 5.03573 3.56110 -0.35092 -0.01384 -0.02699 -0.01395 -1221.25781 668.39637 -453.67538 0.01804 0.00000 0.00000 0.00000 - C 5.65080 2.51966 10.07632 -0.00804 0.00927 0.01824 -481.78337 114.76753 1388.66360 -0.02643 0.00000 0.00000 0.00000 - C -0.05923 2.54502 10.49323 0.00304 0.01579 -0.02667 -128.90511 -378.14232 -287.89497 -0.01799 0.00000 0.00000 0.00000 - C 6.33395 3.77734 10.26406 0.02261 -0.03486 0.01364 1948.73075 256.18115 -680.18515 0.01782 0.00000 0.00000 0.00000 - C 7.74812 3.84181 10.51596 0.00203 -0.06673 -0.02877 545.84433 -108.03492 -62.18085 -0.02009 0.00000 0.00000 0.00000 -32 -time= 318.000 (fs) Energy= -186.48189 (Hartree) Temperature= 618.120 (Given Temp.= 781.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14428 -0.08096 -0.19408 -0.00100 -0.02340 -0.01847 34.12490 -473.60922 199.04721 0.00721 0.00000 0.00000 0.00000 - C 1.48034 0.03814 -0.20260 -0.04788 -0.06027 0.02147 -465.30630 556.52553 702.58160 0.00530 0.00000 0.00000 0.00000 - C 7.82404 1.13675 -0.17796 0.02328 0.02618 0.00604 -194.59458 65.67462 -107.37106 0.00219 0.00000 0.00000 0.00000 - C 0.74570 1.25354 -0.08248 -0.00651 -0.04145 -0.01183 -27.07511 -1153.29556 -6.09598 -0.00160 0.00000 0.00000 0.00000 - C 1.37281 0.06371 10.46995 0.01360 0.00213 -0.02629 -533.16036 506.37128 -476.96576 -0.01204 0.00000 0.00000 0.00000 - C 4.19732 0.10039 10.11837 0.02523 0.03238 0.01360 632.58507 279.72188 -47.90740 -0.00739 0.00000 0.00000 0.00000 - C 2.09205 1.30066 10.31756 -0.00659 -0.00941 -0.01898 889.18213 57.14867 337.06659 0.01094 0.00000 0.00000 0.00000 - C 3.49503 1.36843 10.08865 0.00395 -0.02396 0.02276 -28.34658 -114.47853 -124.19039 -0.01275 0.00000 0.00000 0.00000 - C 7.10494 2.33494 -0.28244 0.05014 0.04658 -0.00157 -471.00430 -499.31979 512.28818 0.01463 0.00000 0.00000 0.00000 - C 1.48239 2.44125 -0.03776 0.00889 -0.01166 -0.03013 272.42308 -335.22676 -174.75566 0.00212 0.00000 0.00000 0.00000 - C 7.86717 3.63362 -0.17761 -0.00997 -0.04082 0.00595 -878.70354 1496.95710 -31.47689 -0.01575 0.00000 0.00000 0.00000 - C 0.76719 3.64255 -0.09528 -0.00134 0.04647 -0.00097 -334.75584 -1418.80668 161.08537 -0.00984 0.00000 0.00000 0.00000 - C 1.34927 2.48933 10.22516 0.00156 0.04416 0.04316 -105.23034 764.39721 1143.82820 0.00226 0.00000 0.00000 0.00000 - C 4.19266 2.61624 10.14146 0.04025 -0.05353 -0.01644 633.89438 -245.41434 -364.25835 0.00857 0.00000 0.00000 0.00000 - C 2.05674 3.75330 10.25629 0.01283 0.00363 0.01131 1828.33787 306.72804 316.45508 -0.01365 0.00000 0.00000 0.00000 - C 3.51731 3.81774 10.21115 -0.05030 -0.00609 -0.00992 392.49930 -1218.55975 -772.57128 0.01898 0.00000 0.00000 0.00000 - C 2.83899 -0.08323 -0.30507 0.07053 -0.00215 -0.00839 76.17971 917.18835 -3.96866 0.00238 0.00000 0.00000 0.00000 - C 5.72977 -0.16349 -0.37874 0.00864 0.03594 0.00804 268.21014 327.57533 -1328.14659 0.01334 0.00000 0.00000 0.00000 - C 3.58908 1.13051 -0.55653 -0.00460 -0.03180 0.04527 311.90534 -638.22856 795.21878 -0.00366 0.00000 0.00000 0.00000 - C 5.01224 1.02879 -0.48607 0.01058 0.07405 -0.01627 -858.99205 556.28975 524.18982 -0.01050 0.00000 0.00000 0.00000 - C 5.64370 0.05086 10.25238 -0.02501 0.02932 -0.03651 -435.92755 -298.56072 -152.18511 0.01645 0.00000 0.00000 0.00000 - C -0.05120 0.11246 10.45326 0.03388 -0.03265 0.01708 -348.76348 -206.91250 -241.67895 0.03524 0.00000 0.00000 0.00000 - C 6.37315 1.25674 10.10052 -0.00659 0.03479 0.04514 91.44925 900.54065 634.32493 -0.02140 0.00000 0.00000 0.00000 - C 7.80117 1.29093 10.41226 -0.05925 0.04850 -0.02114 -59.07450 -1.46541 464.73126 0.01670 0.00000 0.00000 0.00000 - C 2.90777 2.34553 -0.30119 -0.00549 0.01863 0.00833 -1571.67618 577.30876 -250.00466 0.00743 0.00000 0.00000 0.00000 - C 5.75674 2.35068 -0.53399 -0.05427 -0.04195 0.03508 -350.55414 -72.10203 -227.72629 -0.01538 0.00000 0.00000 0.00000 - C 3.63339 3.55287 -0.23143 -0.04694 0.03595 -0.02554 573.17616 -747.84733 -1238.01724 -0.01746 0.00000 0.00000 0.00000 - C 5.02346 3.56641 -0.35584 0.00604 -0.03040 -0.01672 -1227.49818 531.82809 -491.70742 0.01959 0.00000 0.00000 0.00000 - C 5.64585 2.52114 10.09038 0.00471 0.01101 0.01398 -494.67520 147.67105 1405.87947 -0.02461 0.00000 0.00000 0.00000 - C -0.06034 2.54203 10.48939 0.00781 0.01825 -0.02357 -111.31018 -298.76285 -384.22226 -0.01676 0.00000 0.00000 0.00000 - C 6.35356 3.77839 10.25809 0.00092 -0.03313 0.01457 1960.85941 104.54913 -597.22806 0.01528 0.00000 0.00000 0.00000 - C 7.75343 3.83807 10.51420 0.00282 -0.06546 -0.02894 531.82166 -373.88543 -176.21847 -0.01581 0.00000 0.00000 0.00000 -32 -time= 319.000 (fs) Energy= -186.48901 (Hartree) Temperature= 620.311 (Given Temp.= 780.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14457 -0.08645 -0.19291 -0.00729 -0.00683 -0.02056 28.72971 -549.86353 116.35002 0.01214 0.00000 0.00000 0.00000 - C 1.47393 0.04105 -0.19497 -0.03595 -0.07243 0.01836 -641.11034 290.39680 762.05432 0.00533 0.00000 0.00000 0.00000 - C 7.82311 1.13844 -0.17875 0.02347 0.02112 0.00731 -92.60292 169.22610 -78.68986 0.00011 0.00000 0.00000 0.00000 - C 0.74518 1.24078 -0.08302 -0.00941 -0.02719 -0.01016 -52.38684 -1276.04712 -53.81018 -0.00065 0.00000 0.00000 0.00000 - C 1.36824 0.06866 10.46430 0.02463 -0.00163 -0.02543 -457.11430 495.16934 -564.85165 -0.01359 0.00000 0.00000 0.00000 - C 4.20442 0.10439 10.11846 0.01521 0.01901 0.01277 710.07313 400.01392 9.07980 -0.00841 0.00000 0.00000 0.00000 - C 2.10033 1.30083 10.32003 -0.02031 -0.00345 -0.01857 827.60535 16.79879 246.90102 0.01063 0.00000 0.00000 0.00000 - C 3.49492 1.36636 10.08838 0.01114 -0.02382 0.02221 -11.22102 -207.08454 -27.08408 -0.01154 0.00000 0.00000 0.00000 - C 7.10245 2.33203 -0.27758 0.04470 0.05159 -0.00396 -249.27290 -290.89722 485.80155 0.01106 0.00000 0.00000 0.00000 - C 1.48537 2.43756 -0.04066 -0.00211 -0.01468 -0.02864 297.78444 -369.30382 -290.06072 0.00408 0.00000 0.00000 0.00000 - C 7.85832 3.64635 -0.17767 0.00183 -0.06255 0.00724 -884.64191 1272.80820 -6.12375 -0.01324 0.00000 0.00000 0.00000 - C 0.76392 3.63080 -0.09377 -0.00384 0.05805 -0.00137 -327.03947 -1174.78767 150.82435 -0.01307 0.00000 0.00000 0.00000 - C 1.34832 2.49846 10.23790 0.01198 0.03536 0.03968 -94.76488 913.41545 1273.90209 -0.00008 0.00000 0.00000 0.00000 - C 4.20039 2.61172 10.13730 0.03268 -0.05294 -0.01426 772.18000 -452.76409 -416.63400 0.01078 0.00000 0.00000 0.00000 - C 2.07482 3.75640 10.25979 -0.00633 0.00319 0.01126 1808.63434 309.44213 349.87387 -0.01274 0.00000 0.00000 0.00000 - C 3.51905 3.80579 10.20332 -0.04013 0.01028 -0.00826 173.22214 -1195.44918 -782.48854 0.01878 0.00000 0.00000 0.00000 - C 2.84258 -0.07451 -0.30545 0.06169 -0.01250 -0.00660 359.10991 872.50291 -37.83560 0.00002 0.00000 0.00000 0.00000 - C 5.73269 -0.15889 -0.39118 -0.00181 0.03261 0.01106 292.71045 460.42689 -1243.48984 0.00642 0.00000 0.00000 0.00000 - C 3.59189 1.12309 -0.54705 -0.01617 -0.01598 0.04345 281.02063 -742.08681 947.53472 0.00026 0.00000 0.00000 0.00000 - C 5.00442 1.03714 -0.48170 0.02243 0.06487 -0.01734 -782.39922 834.65316 437.67178 -0.00737 0.00000 0.00000 0.00000 - C 5.63850 0.04918 10.24944 -0.00789 0.03157 -0.03532 -520.18962 -167.96536 -294.21469 0.01389 0.00000 0.00000 0.00000 - C -0.05318 0.10915 10.45163 0.03488 -0.02703 0.01661 -197.73372 -331.11679 -162.99588 0.03209 0.00000 0.00000 0.00000 - C 6.37376 1.26680 10.10845 -0.01253 0.02441 0.04469 61.16998 1006.27586 792.39739 -0.02037 0.00000 0.00000 0.00000 - C 7.79820 1.29288 10.41587 -0.05580 0.04353 -0.02162 -296.92219 195.20768 360.80728 0.01553 0.00000 0.00000 0.00000 - C 2.89244 2.35183 -0.30325 0.01243 0.00742 0.00553 -1532.27801 630.18376 -206.44802 0.00404 0.00000 0.00000 0.00000 - C 5.75117 2.34829 -0.53476 -0.05238 -0.03654 0.03665 -556.76863 -239.30560 -76.59366 -0.01590 0.00000 0.00000 0.00000 - C 3.63699 3.54715 -0.24436 -0.06242 0.04395 -0.02187 360.43483 -572.75789 -1292.99344 -0.01384 0.00000 0.00000 0.00000 - C 5.01191 3.57029 -0.36124 0.02500 -0.03092 -0.01901 -1154.84786 387.76510 -540.20243 0.02061 0.00000 0.00000 0.00000 - C 5.64129 2.52300 10.10445 0.01734 0.01225 0.00977 -456.18813 186.51890 1407.38079 -0.02183 0.00000 0.00000 0.00000 - C -0.06109 2.53990 10.48474 0.01180 0.01947 -0.02031 -75.27527 -213.03454 -464.70292 -0.01455 0.00000 0.00000 0.00000 - C 6.37244 3.77805 10.25294 -0.02145 -0.02919 0.01508 1887.67617 -33.80430 -514.74402 0.01199 0.00000 0.00000 0.00000 - C 7.75866 3.83183 10.51134 0.00464 -0.06109 -0.02847 522.40615 -624.53653 -286.61569 -0.01057 0.00000 0.00000 0.00000 -32 -time= 320.000 (fs) Energy= -186.49470 (Hartree) Temperature= 614.715 (Given Temp.= 779.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14455 -0.09202 -0.19263 -0.01326 0.01051 -0.02215 -1.93289 -556.84701 28.58746 0.01648 0.00000 0.00000 0.00000 - C 1.46630 0.04090 -0.18690 -0.02143 -0.08207 0.01482 -762.79613 -14.35415 807.81785 0.00485 0.00000 0.00000 0.00000 - C 7.82317 1.14092 -0.17921 0.02230 0.01527 0.00820 6.07831 248.55177 -46.06467 -0.00184 0.00000 0.00000 0.00000 - C 0.74429 1.22739 -0.08395 -0.01167 -0.01253 -0.00841 -88.56653 -1338.25541 -92.99091 0.00114 0.00000 0.00000 0.00000 - C 1.36484 0.07336 10.45783 0.03369 -0.00449 -0.02407 -339.98659 469.91370 -646.70982 -0.01413 0.00000 0.00000 0.00000 - C 4.21187 0.10901 10.11907 0.00445 0.00545 0.01150 744.99868 462.06832 60.55723 -0.00857 0.00000 0.00000 0.00000 - C 2.10747 1.30085 10.32165 -0.03223 0.00273 -0.01776 714.01981 2.18710 162.27550 0.00970 0.00000 0.00000 0.00000 - C 3.49526 1.36340 10.08902 0.01759 -0.02277 0.02134 34.37306 -295.90890 64.05684 -0.00988 0.00000 0.00000 0.00000 - C 7.10187 2.33133 -0.27307 0.03688 0.05376 -0.00638 -58.53235 -70.64687 451.45310 0.00669 0.00000 0.00000 0.00000 - C 1.48815 2.43341 -0.04461 -0.01387 -0.01642 -0.02675 277.99628 -414.93706 -395.28328 0.00527 0.00000 0.00000 0.00000 - C 7.84988 3.65606 -0.17743 0.01310 -0.08103 0.00822 -843.88376 971.09263 23.49833 -0.00993 0.00000 0.00000 0.00000 - C 0.76062 3.62185 -0.09237 -0.00567 0.06500 -0.00163 -330.29643 -895.01395 139.58895 -0.01594 0.00000 0.00000 0.00000 - C 1.34789 2.50869 10.25177 0.02153 0.02564 0.03567 -42.60132 1022.42608 1386.86696 -0.00262 0.00000 0.00000 0.00000 - C 4.20914 2.60521 10.13271 0.02240 -0.04889 -0.01187 875.63634 -650.45768 -458.78079 0.01199 0.00000 0.00000 0.00000 - C 2.09197 3.75950 10.26361 -0.02475 0.00254 0.01107 1714.78265 310.73882 382.36354 -0.01071 0.00000 0.00000 0.00000 - C 3.51908 3.79470 10.19546 -0.02686 0.02304 -0.00671 3.90443 -1108.66895 -786.49129 0.01735 0.00000 0.00000 0.00000 - C 2.84854 -0.06662 -0.30608 0.04853 -0.02326 -0.00419 595.83657 788.93545 -63.18797 -0.00228 0.00000 0.00000 0.00000 - C 5.73544 -0.15314 -0.40270 -0.01164 0.02809 0.01373 274.32067 575.35902 -1151.73236 -0.00054 0.00000 0.00000 0.00000 - C 3.59393 1.11530 -0.53617 -0.02503 0.00050 0.04060 204.83305 -778.92490 1088.08951 0.00423 0.00000 0.00000 0.00000 - C 4.99780 1.04780 -0.47819 0.03253 0.05342 -0.01780 -661.93786 1066.35908 350.83509 -0.00395 0.00000 0.00000 0.00000 - C 5.63317 0.04884 10.24517 0.00957 0.03209 -0.03316 -532.59284 -33.57371 -426.37664 0.01079 0.00000 0.00000 0.00000 - C -0.05367 0.10486 10.45073 0.03265 -0.01939 0.01564 -48.77484 -428.25934 -89.48209 0.02706 0.00000 0.00000 0.00000 - C 6.37384 1.27748 10.11788 -0.01788 0.01427 0.04329 8.02412 1067.37830 943.81290 -0.01814 0.00000 0.00000 0.00000 - C 7.79308 1.29652 10.41846 -0.04853 0.03512 -0.02137 -512.10020 364.46406 259.49438 0.01343 0.00000 0.00000 0.00000 - C 2.87820 2.35819 -0.30502 0.02869 -0.00280 0.00306 -1424.11493 636.54030 -176.23169 0.00128 0.00000 0.00000 0.00000 - C 5.74369 2.34450 -0.53401 -0.04653 -0.02928 0.03782 -748.25851 -378.48246 74.95885 -0.01584 0.00000 0.00000 0.00000 - C 3.63793 3.54342 -0.25769 -0.07346 0.05000 -0.01846 93.63834 -372.84809 -1332.94730 -0.01041 0.00000 0.00000 0.00000 - C 5.00181 3.57277 -0.36721 0.04075 -0.02920 -0.02069 -1009.91540 247.72508 -596.94566 0.02077 0.00000 0.00000 0.00000 - C 5.63760 2.52530 10.11839 0.02897 0.01293 0.00574 -368.63770 229.20194 1393.98147 -0.01818 0.00000 0.00000 0.00000 - C -0.06134 2.53864 10.47945 0.01504 0.01917 -0.01699 -24.56362 -126.01355 -529.58319 -0.01156 0.00000 0.00000 0.00000 - C 6.38973 3.77654 10.24860 -0.04275 -0.02382 0.01516 1729.50224 -150.94305 -434.13900 0.00818 0.00000 0.00000 0.00000 - C 7.76387 3.82334 10.50742 0.00694 -0.05373 -0.02753 521.54734 -848.80657 -391.29130 -0.00472 0.00000 0.00000 0.00000 -32 -time= 321.000 (fs) Energy= -186.49964 (Hartree) Temperature= 604.068 (Given Temp.= 778.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14399 -0.09696 -0.19325 -0.01808 0.02630 -0.02325 -55.69346 -494.05213 -62.38028 0.01978 0.00000 0.00000 0.00000 - C 1.45808 0.03743 -0.17851 -0.00643 -0.08838 0.01106 -822.26311 -347.00334 838.80687 0.00393 0.00000 0.00000 0.00000 - C 7.82414 1.14394 -0.17932 0.01974 0.00935 0.00867 96.37386 301.58630 -11.09852 -0.00330 0.00000 0.00000 0.00000 - C 0.74297 1.21399 -0.08519 -0.01287 0.00127 -0.00674 -132.73143 -1340.76367 -123.77023 0.00353 0.00000 0.00000 0.00000 - C 1.36293 0.07771 10.45062 0.04016 -0.00641 -0.02224 -190.93337 434.72160 -721.04329 -0.01376 0.00000 0.00000 0.00000 - C 4.21923 0.11368 10.12012 -0.00606 -0.00733 0.00983 736.13189 467.52951 105.06533 -0.00786 0.00000 0.00000 0.00000 - C 2.11304 1.30099 10.32249 -0.04121 0.00861 -0.01669 557.37890 13.19827 84.31828 0.00823 0.00000 0.00000 0.00000 - C 3.49630 1.35962 10.09050 0.02252 -0.02095 0.02028 104.53951 -377.62795 148.38440 -0.00793 0.00000 0.00000 0.00000 - C 7.10280 2.33283 -0.26898 0.02797 0.05305 -0.00865 93.28900 150.18847 409.25055 0.00189 0.00000 0.00000 0.00000 - C 1.49027 2.42874 -0.04951 -0.02549 -0.01674 -0.02462 211.62367 -466.58011 -489.60256 0.00575 0.00000 0.00000 0.00000 - C 7.84228 3.66213 -0.17687 0.02230 -0.09439 0.00883 -760.20576 607.06811 56.04455 -0.00633 0.00000 0.00000 0.00000 - C 0.75721 3.61586 -0.09109 -0.00641 0.06724 -0.00172 -341.37508 -598.77397 127.94619 -0.01829 0.00000 0.00000 0.00000 - C 1.34836 2.51958 10.26658 0.02943 0.01555 0.03118 46.32642 1089.59716 1481.59671 -0.00516 0.00000 0.00000 0.00000 - C 4.21849 2.59696 10.12781 0.01037 -0.04173 -0.00934 934.93481 -825.43388 -490.36941 0.01213 0.00000 0.00000 0.00000 - C 2.10749 3.76260 10.26775 -0.04134 0.00185 0.01073 1552.35344 309.82573 413.49856 -0.00783 0.00000 0.00000 0.00000 - C 3.51803 3.78495 10.18761 -0.01172 0.03154 -0.00531 -105.30060 -975.04930 -785.31449 0.01497 0.00000 0.00000 0.00000 - C 2.85625 -0.05996 -0.30686 0.03256 -0.03430 -0.00139 771.33757 666.01419 -77.92036 -0.00410 0.00000 0.00000 0.00000 - C 5.73761 -0.14645 -0.41324 -0.01992 0.02280 0.01603 217.13755 668.64276 -1054.37817 -0.00692 0.00000 0.00000 0.00000 - C 3.59489 1.10782 -0.52403 -0.03017 0.01703 0.03688 95.79213 -748.73283 1213.62330 0.00786 0.00000 0.00000 0.00000 - C 4.99274 1.06025 -0.47553 0.03941 0.04026 -0.01777 -505.96297 1244.71845 265.88611 -0.00041 0.00000 0.00000 0.00000 - C 5.62843 0.04982 10.23972 0.02599 0.03126 -0.03020 -474.49163 97.95585 -545.59622 0.00728 0.00000 0.00000 0.00000 - C -0.05281 0.09995 10.45051 0.02804 -0.01086 0.01423 85.52317 -491.47555 -22.72583 0.02061 0.00000 0.00000 0.00000 - C 6.37320 1.28834 10.12874 -0.02215 0.00469 0.04101 -64.86898 1086.77405 1085.47495 -0.01486 0.00000 0.00000 0.00000 - C 7.78617 1.30146 10.42010 -0.03822 0.02449 -0.02053 -690.61950 493.88529 163.36034 0.01056 0.00000 0.00000 0.00000 - C 2.86564 2.36422 -0.30659 0.04221 -0.01157 0.00110 -1256.17539 602.20771 -157.44164 -0.00065 0.00000 0.00000 0.00000 - C 5.73459 2.33966 -0.53175 -0.03732 -0.02018 0.03850 -910.13104 -483.68207 225.78579 -0.01496 0.00000 0.00000 0.00000 - C 3.63585 3.54185 -0.27129 -0.07862 0.05411 -0.01544 -207.98341 -156.37421 -1359.72382 -0.00759 0.00000 0.00000 0.00000 - C 4.99373 3.57397 -0.37380 0.05132 -0.02584 -0.02157 -808.01434 120.25595 -659.38211 0.01981 0.00000 0.00000 0.00000 - C 5.63523 2.52803 10.13206 0.03864 0.01316 0.00201 -237.72697 273.44757 1366.94425 -0.01381 0.00000 0.00000 0.00000 - C -0.06096 2.53821 10.47365 0.01757 0.01728 -0.01368 37.39155 -43.63339 -579.42035 -0.00802 0.00000 0.00000 0.00000 - C 6.40467 3.77412 10.24503 -0.06124 -0.01766 0.01492 1493.45568 -242.19269 -356.90141 0.00407 0.00000 0.00000 0.00000 - C 7.76918 3.81297 10.50253 0.00901 -0.04364 -0.02624 530.88790 -1036.24185 -488.91749 0.00138 0.00000 0.00000 0.00000 -32 -time= 322.000 (fs) Energy= -186.50495 (Hartree) Temperature= 594.839 (Given Temp.= 777.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14272 -0.10066 -0.19480 -0.02084 0.03833 -0.02380 -127.22905 -370.13451 -154.68206 0.02166 0.00000 0.00000 0.00000 - C 1.44988 0.03049 -0.16996 0.00740 -0.09037 0.00735 -820.03866 -694.14348 854.85285 0.00262 0.00000 0.00000 0.00000 - C 7.82587 1.14723 -0.17908 0.01586 0.00397 0.00870 173.27155 329.17939 24.53032 -0.00398 0.00000 0.00000 0.00000 - C 0.74116 1.20109 -0.08665 -0.01264 0.01304 -0.00524 -180.47192 -1289.35992 -146.88686 0.00618 0.00000 0.00000 0.00000 - C 1.36272 0.08165 10.44276 0.04370 -0.00751 -0.01996 -21.17252 393.71458 -786.54904 -0.01262 0.00000 0.00000 0.00000 - C 4.22609 0.11790 10.12153 -0.01533 -0.01868 0.00790 686.11478 421.63593 141.41130 -0.00642 0.00000 0.00000 0.00000 - C 2.11675 1.30146 10.32263 -0.04646 0.01390 -0.01548 370.69402 47.72738 13.60318 0.00631 0.00000 0.00000 0.00000 - C 3.49823 1.35512 10.09276 0.02529 -0.01847 0.01916 192.43713 -449.70035 225.70628 -0.00588 0.00000 0.00000 0.00000 - C 7.10484 2.33643 -0.26538 0.01901 0.04949 -0.01056 203.73467 360.57070 359.98938 -0.00290 0.00000 0.00000 0.00000 - C 1.49127 2.42356 -0.05524 -0.03585 -0.01573 -0.02238 100.74802 -518.48041 -572.75065 0.00561 0.00000 0.00000 0.00000 - C 7.83585 3.66416 -0.17597 0.02822 -0.10087 0.00908 -643.38542 202.63887 90.02649 -0.00297 0.00000 0.00000 0.00000 - C 0.75365 3.61281 -0.08993 -0.00599 0.06475 -0.00171 -355.64293 -304.88544 116.54708 -0.01980 0.00000 0.00000 0.00000 - C 1.35000 2.53074 10.28215 0.03520 0.00549 0.02630 164.31301 1115.21369 1557.21733 -0.00754 0.00000 0.00000 0.00000 - C 4.22794 2.58729 10.12269 -0.00218 -0.03213 -0.00672 944.83416 -966.52267 -511.39438 0.01126 0.00000 0.00000 0.00000 - C 2.12080 3.76567 10.27218 -0.05506 0.00134 0.01020 1330.86804 306.65782 442.85569 -0.00445 0.00000 0.00000 0.00000 - C 3.51654 3.77682 10.17981 0.00373 0.03595 -0.00404 -149.28827 -813.24727 -779.80188 0.01191 0.00000 0.00000 0.00000 - C 2.86502 -0.05492 -0.30767 0.01516 -0.04509 0.00156 877.04770 503.71088 -80.85156 -0.00512 0.00000 0.00000 0.00000 - C 5.73890 -0.13907 -0.42277 -0.02600 0.01704 0.01785 128.69375 738.25215 -952.86989 -0.01224 0.00000 0.00000 0.00000 - C 3.59459 1.10128 -0.51082 -0.03113 0.03283 0.03255 -30.08931 -653.69233 1321.64574 0.01067 0.00000 0.00000 0.00000 - C 4.98946 1.07390 -0.47368 0.04194 0.02561 -0.01723 -328.39216 1365.38886 184.53468 0.00312 0.00000 0.00000 0.00000 - C 5.62490 0.05204 10.23322 0.03992 0.02936 -0.02658 -352.51472 221.62735 -649.49443 0.00353 0.00000 0.00000 0.00000 - C -0.05085 0.09476 10.45087 0.02201 -0.00260 0.01245 196.49489 -518.64737 35.89773 0.01328 0.00000 0.00000 0.00000 - C 6.37167 1.29903 10.14088 -0.02489 -0.00417 0.03797 -152.62227 1068.38932 1214.70393 -0.01070 0.00000 0.00000 0.00000 - C 7.77795 1.30723 10.42084 -0.02573 0.01302 -0.01914 -822.10353 576.39918 74.32993 0.00714 0.00000 0.00000 0.00000 - C 2.85523 2.36956 -0.30807 0.05196 -0.01878 -0.00021 -1041.33787 534.42973 -147.52713 -0.00177 0.00000 0.00000 0.00000 - C 5.72428 2.33417 -0.52801 -0.02537 -0.00915 0.03849 -1030.37866 -548.98623 374.44577 -0.01310 0.00000 0.00000 0.00000 - C 3.63065 3.54254 -0.28504 -0.07704 0.05627 -0.01287 -520.26481 68.91317 -1375.57426 -0.00551 0.00000 0.00000 0.00000 - C 4.98801 3.57408 -0.38104 0.05555 -0.02132 -0.02161 -571.62606 11.14360 -724.29359 0.01755 0.00000 0.00000 0.00000 - C 5.63450 2.53121 10.14534 0.04539 0.01301 -0.00137 -72.52947 317.52374 1328.00483 -0.00895 0.00000 0.00000 0.00000 - C -0.05989 2.53849 10.46750 0.01951 0.01374 -0.01045 107.50390 28.08723 -614.99418 -0.00410 0.00000 0.00000 0.00000 - C 6.41660 3.77106 10.24219 -0.07530 -0.01114 0.01453 1193.12853 -305.57721 -283.95555 -0.00009 0.00000 0.00000 0.00000 - C 7.77467 3.80120 10.49675 0.00999 -0.03121 -0.02480 549.20349 -1177.82639 -578.67705 0.00731 0.00000 0.00000 0.00000 -32 -time= 323.000 (fs) Energy= -186.51155 (Hartree) Temperature= 593.884 (Given Temp.= 776.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.14064 -0.10269 -0.19726 -0.02105 0.04505 -0.02384 -207.83992 -202.12022 -246.39350 0.02192 0.00000 0.00000 0.00000 - C 1.44225 0.02010 -0.16139 0.01884 -0.08720 0.00384 -763.06192 -1038.89035 856.72233 0.00105 0.00000 0.00000 0.00000 - C 7.82819 1.15058 -0.17849 0.01082 -0.00058 0.00832 232.09091 334.53231 59.12836 -0.00378 0.00000 0.00000 0.00000 - C 0.73890 1.18915 -0.08829 -0.01071 0.02171 -0.00398 -225.95269 -1194.07106 -163.37393 0.00863 0.00000 0.00000 0.00000 - C 1.36429 0.08515 10.43434 0.04408 -0.00793 -0.01729 157.24261 350.28836 -841.92169 -0.01087 0.00000 0.00000 0.00000 - C 4.23211 0.12122 10.12322 -0.02245 -0.02830 0.00584 601.29602 331.87106 168.90946 -0.00445 0.00000 0.00000 0.00000 - C 2.11844 1.30249 10.32213 -0.04756 0.01834 -0.01425 169.61060 102.70398 -49.77689 0.00408 0.00000 0.00000 0.00000 - C 3.50112 1.35002 10.09572 0.02550 -0.01549 0.01806 288.96628 -510.07455 296.23263 -0.00383 0.00000 0.00000 0.00000 - C 7.10758 2.34193 -0.26232 0.01072 0.04312 -0.01201 274.34678 550.01921 305.26000 -0.00723 0.00000 0.00000 0.00000 - C 1.49079 2.41790 -0.06169 -0.04369 -0.01371 -0.02021 -48.34815 -565.46589 -644.97625 0.00492 0.00000 0.00000 0.00000 - C 7.83077 3.66201 -0.17473 0.03019 -0.09927 0.00891 -507.53115 -214.19973 123.99746 -0.00023 0.00000 0.00000 0.00000 - C 0.74997 3.61250 -0.08887 -0.00456 0.05778 -0.00162 -368.34248 -31.56584 105.78347 -0.02017 0.00000 0.00000 0.00000 - C 1.35302 2.54175 10.29829 0.03846 -0.00419 0.02117 302.05898 1101.02693 1613.16352 -0.00958 0.00000 0.00000 0.00000 - C 4.23699 2.57664 10.11747 -0.01380 -0.02107 -0.00417 905.00767 -1065.51607 -521.97409 0.00958 0.00000 0.00000 0.00000 - C 2.13144 3.76869 10.27687 -0.06480 0.00113 0.00949 1063.32456 302.05608 469.85153 -0.00091 0.00000 0.00000 0.00000 - C 3.51525 3.77042 10.17210 0.01779 0.03689 -0.00282 -129.21845 -640.37260 -770.67225 0.00842 0.00000 0.00000 0.00000 - C 2.87412 -0.05188 -0.30839 -0.00228 -0.05456 0.00436 909.95549 303.85927 -71.85561 -0.00518 0.00000 0.00000 0.00000 - C 5.73908 -0.13123 -0.43126 -0.02954 0.01113 0.01922 18.72097 783.37123 -849.06103 -0.01624 0.00000 0.00000 0.00000 - C 3.59303 1.09629 -0.49671 -0.02817 0.04700 0.02789 -155.69665 -498.74105 1410.69739 0.01224 0.00000 0.00000 0.00000 - C 4.98799 1.08815 -0.47260 0.03950 0.00981 -0.01620 -147.09273 1424.80065 108.41863 0.00658 0.00000 0.00000 0.00000 - C 5.62312 0.05537 10.22586 0.05024 0.02658 -0.02254 -178.60804 333.77358 -736.29263 -0.00035 0.00000 0.00000 0.00000 - C -0.04805 0.08964 10.45172 0.01544 0.00460 0.01032 279.55214 -512.21247 85.34916 0.00563 0.00000 0.00000 0.00000 - C 6.36918 1.30919 10.15418 -0.02582 -0.01218 0.03432 -248.85714 1016.43979 1329.32978 -0.00590 0.00000 0.00000 0.00000 - C 7.76895 1.31333 10.42078 -0.01196 0.00182 -0.01733 -899.80868 610.46561 -5.94834 0.00339 0.00000 0.00000 0.00000 - C 2.84727 2.37397 -0.30950 0.05720 -0.02430 -0.00074 -795.89596 440.54132 -143.54762 -0.00225 0.00000 0.00000 0.00000 - C 5.71329 2.32849 -0.52282 -0.01142 0.00376 0.03771 -1099.77846 -568.20565 518.72765 -0.01021 0.00000 0.00000 0.00000 - C 3.62248 3.54550 -0.29887 -0.06884 0.05617 -0.01074 -816.52040 295.50114 -1382.81867 -0.00405 0.00000 0.00000 0.00000 - C 4.98474 3.57332 -0.38893 0.05330 -0.01595 -0.02083 -326.97654 -75.93215 -788.45169 0.01401 0.00000 0.00000 0.00000 - C 5.63565 2.53481 10.15813 0.04835 0.01258 -0.00441 114.41668 360.04736 1278.91952 -0.00384 0.00000 0.00000 0.00000 - C -0.05806 2.53932 10.46113 0.02102 0.00868 -0.00736 183.31192 83.05216 -637.30944 0.00003 0.00000 0.00000 0.00000 - C 6.42508 3.76765 10.24003 -0.08388 -0.00453 0.01416 847.79686 -340.85206 -215.55337 -0.00413 0.00000 0.00000 0.00000 - C 7.78039 3.78854 10.49014 0.00925 -0.01696 -0.02332 571.83090 -1266.13036 -660.56390 0.01273 0.00000 0.00000 0.00000 -32 -time= 324.000 (fs) Energy= -186.51972 (Hartree) Temperature= 604.845 (Given Temp.= 775.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.13777 -0.10281 -0.20062 -0.01864 0.04597 -0.02327 -287.09718 -12.47003 -335.76510 0.02054 0.00000 0.00000 0.00000 - C 1.43562 0.00649 -0.15294 0.02735 -0.07848 0.00058 -662.67619 -1361.53302 845.73253 -0.00069 0.00000 0.00000 0.00000 - C 7.83088 1.15380 -0.17757 0.00495 -0.00409 0.00754 268.91878 321.80298 91.16028 -0.00274 0.00000 0.00000 0.00000 - C 0.73628 1.17847 -0.09003 -0.00711 0.02676 -0.00292 -262.56317 -1068.59769 -174.50134 0.01049 0.00000 0.00000 0.00000 - C 1.36761 0.08822 10.42548 0.04126 -0.00778 -0.01432 331.75584 307.11819 -886.15130 -0.00866 0.00000 0.00000 0.00000 - C 4.23702 0.12328 10.12509 -0.02674 -0.03609 0.00374 491.23425 206.37650 187.44285 -0.00216 0.00000 0.00000 0.00000 - C 2.11815 1.30423 10.32107 -0.04456 0.02171 -0.01307 -29.27567 174.16438 -106.23966 0.00169 0.00000 0.00000 0.00000 - C 3.50496 1.34445 10.09933 0.02306 -0.01210 0.01705 383.74259 -557.28132 360.53866 -0.00187 0.00000 0.00000 0.00000 - C 7.11067 2.34902 -0.25985 0.00351 0.03417 -0.01286 309.43268 708.46004 246.89536 -0.01075 0.00000 0.00000 0.00000 - C 1.48854 2.41186 -0.06876 -0.04804 -0.01094 -0.01823 -224.71592 -603.68099 -707.17562 0.00376 0.00000 0.00000 0.00000 - C 7.82708 3.65590 -0.17317 0.02831 -0.08937 0.00834 -368.89124 -611.59643 156.40540 0.00174 0.00000 0.00000 0.00000 - C 0.74621 3.61454 -0.08791 -0.00260 0.04659 -0.00147 -375.49632 204.61852 95.91438 -0.01912 0.00000 0.00000 0.00000 - C 1.35751 2.55224 10.31478 0.03897 -0.01323 0.01600 449.20408 1049.79631 1649.20714 -0.01110 0.00000 0.00000 0.00000 - C 4.24520 2.56546 10.11224 -0.02328 -0.00937 -0.00163 820.69730 -1118.18108 -522.72591 0.00732 0.00000 0.00000 0.00000 - C 2.13910 3.77166 10.28181 -0.06960 0.00125 0.00844 766.49659 297.29996 493.89017 0.00240 0.00000 0.00000 0.00000 - C 3.51472 3.76571 10.16452 0.02887 0.03522 -0.00158 -52.80253 -470.30344 -758.22053 0.00473 0.00000 0.00000 0.00000 - C 2.88284 -0.05116 -0.30891 -0.01857 -0.06128 0.00674 872.37978 72.34417 -51.87409 -0.00438 0.00000 0.00000 0.00000 - C 5.73806 -0.12319 -0.43870 -0.03053 0.00520 0.02008 -102.10956 804.36672 -744.45717 -0.01886 0.00000 0.00000 0.00000 - C 3.59038 1.09337 -0.48191 -0.02238 0.05843 0.02313 -265.55611 -291.93739 1480.41202 0.01226 0.00000 0.00000 0.00000 - C 4.98817 1.10236 -0.47221 0.03224 -0.00677 -0.01468 18.22912 1420.45745 39.12184 0.00992 0.00000 0.00000 0.00000 - C 5.62343 0.05969 10.21781 0.05611 0.02302 -0.01824 31.40208 431.61642 -805.13629 -0.00423 0.00000 0.00000 0.00000 - C -0.04472 0.08486 10.45297 0.00905 0.01025 0.00788 333.69978 -477.58686 124.70155 -0.00183 0.00000 0.00000 0.00000 - C 6.36572 1.31854 10.16846 -0.02466 -0.01925 0.03026 -346.24727 935.30472 1427.74852 -0.00070 0.00000 0.00000 0.00000 - C 7.75975 1.31932 10.42002 0.00220 -0.00828 -0.01521 -920.55380 598.90057 -76.29348 -0.00048 0.00000 0.00000 0.00000 - C 2.84188 2.37725 -0.31092 0.05755 -0.02811 -0.00046 -538.36400 327.94372 -142.07915 -0.00233 0.00000 0.00000 0.00000 - C 5.70216 2.32314 -0.51626 0.00375 0.01818 0.03610 -1112.13471 -535.26121 656.10265 -0.00641 0.00000 0.00000 0.00000 - C 3.61177 3.55065 -0.31271 -0.05501 0.05348 -0.00899 -1071.37254 514.97722 -1383.55737 -0.00285 0.00000 0.00000 0.00000 - C 4.98375 3.57194 -0.39742 0.04554 -0.00979 -0.01936 -99.87395 -138.46946 -848.73175 0.00942 0.00000 0.00000 0.00000 - C 5.63872 2.53881 10.17034 0.04693 0.01177 -0.00715 307.65673 400.06048 1221.23936 0.00126 0.00000 0.00000 0.00000 - C -0.05542 2.54047 10.45466 0.02209 0.00239 -0.00449 263.13826 115.80823 -647.44902 0.00414 0.00000 0.00000 0.00000 - C 6.42988 3.76417 10.23852 -0.08632 0.00206 0.01386 480.03011 -348.71076 -151.20465 -0.00787 0.00000 0.00000 0.00000 - C 7.78631 3.77558 10.48279 0.00640 -0.00161 -0.02191 591.71220 -1295.80690 -734.95031 0.01735 0.00000 0.00000 0.00000 -32 -time= 325.000 (fs) Energy= -186.52882 (Hartree) Temperature= 625.780 (Given Temp.= 774.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.13422 -0.10106 -0.20482 -0.01419 0.04175 -0.02216 -354.58480 175.18930 -420.65745 0.01767 0.00000 0.00000 0.00000 - C 1.43031 -0.00992 -0.14470 0.03307 -0.06427 -0.00237 -531.73237 -1641.12178 823.18365 -0.00242 0.00000 0.00000 0.00000 - C 7.83369 1.15675 -0.17638 -0.00132 -0.00672 0.00642 281.13016 295.68971 119.20543 -0.00112 0.00000 0.00000 0.00000 - C 0.73344 1.16918 -0.09185 -0.00226 0.02819 -0.00203 -283.81984 -928.10626 -181.22883 0.01148 0.00000 0.00000 0.00000 - C 1.37251 0.09088 10.41629 0.03563 -0.00717 -0.01107 490.05145 266.37287 -918.34884 -0.00617 0.00000 0.00000 0.00000 - C 4.24070 0.12382 10.12707 -0.02782 -0.04186 0.00170 367.83463 53.30018 197.17557 0.00022 0.00000 0.00000 0.00000 - C 2.11605 1.30681 10.31951 -0.03786 0.02385 -0.01192 -209.95844 257.47588 -156.33529 -0.00069 0.00000 0.00000 0.00000 - C 3.50962 1.33855 10.10352 0.01826 -0.00847 0.01609 466.34775 -590.12913 419.38626 -0.00004 0.00000 0.00000 0.00000 - C 7.11382 2.35729 -0.25798 -0.00258 0.02298 -0.01314 314.58383 826.80398 187.24217 -0.01319 0.00000 0.00000 0.00000 - C 1.48441 2.40556 -0.07636 -0.04838 -0.00777 -0.01649 -413.81205 -630.44314 -760.60580 0.00216 0.00000 0.00000 0.00000 - C 7.82466 3.64632 -0.17131 0.02341 -0.07206 0.00739 -242.70770 -957.61088 185.76453 0.00300 0.00000 0.00000 0.00000 - C 0.74246 3.61843 -0.08704 -0.00059 0.03172 -0.00134 -375.04423 388.41023 87.12602 -0.01656 0.00000 0.00000 0.00000 - C 1.36346 2.56189 10.33144 0.03685 -0.02132 0.01100 594.68688 964.98686 1665.80810 -0.01194 0.00000 0.00000 0.00000 - C 4.25221 2.55422 10.10711 -0.02968 0.00216 0.00086 701.65867 -1123.41064 -513.96844 0.00476 0.00000 0.00000 0.00000 - C 2.14370 3.77460 10.28695 -0.06890 0.00168 0.00698 460.37721 293.66277 513.71560 0.00517 0.00000 0.00000 0.00000 - C 3.51538 3.76258 10.15710 0.03580 0.03169 -0.00020 66.36303 -312.96751 -742.30481 0.00104 0.00000 0.00000 0.00000 - C 2.89055 -0.05295 -0.30914 -0.03282 -0.06362 0.00852 771.01620 -179.41585 -22.87566 -0.00301 0.00000 0.00000 0.00000 - C 5.73583 -0.11517 -0.44511 -0.02925 -0.00053 0.02049 -223.48477 801.86180 -640.69197 -0.02019 0.00000 0.00000 0.00000 - C 3.58689 1.09292 -0.46660 -0.01515 0.06579 0.01847 -348.91538 -45.30211 1531.03623 0.01064 0.00000 0.00000 0.00000 - C 4.98966 1.11587 -0.47243 0.02117 -0.02336 -0.01271 149.02574 1351.01975 -21.81259 0.01309 0.00000 0.00000 0.00000 - C 5.62602 0.06482 10.20925 0.05711 0.01874 -0.01387 259.04885 512.69666 -855.71758 -0.00796 0.00000 0.00000 0.00000 - C -0.04111 0.08065 10.45450 0.00336 0.01424 0.00518 360.72016 -421.76217 153.14976 -0.00867 0.00000 0.00000 0.00000 - C 6.36135 1.32684 10.18354 -0.02124 -0.02524 0.02588 -436.52544 829.35011 1508.95311 0.00457 0.00000 0.00000 0.00000 - C 7.75090 1.32480 10.41866 0.01582 -0.01683 -0.01286 -884.48665 547.53289 -136.00926 -0.00427 0.00000 0.00000 0.00000 - C 2.83900 2.37928 -0.31232 0.05323 -0.03016 0.00055 -288.06724 203.77350 -139.77322 -0.00223 0.00000 0.00000 0.00000 - C 5.69152 2.31869 -0.50842 0.01925 0.03326 0.03371 -1064.08770 -445.41860 783.85889 -0.00198 0.00000 0.00000 0.00000 - C 3.59913 3.55783 -0.32650 -0.03725 0.04772 -0.00756 -1263.90064 717.67935 -1379.39591 -0.00152 0.00000 0.00000 0.00000 - C 4.98463 3.57020 -0.40644 0.03396 -0.00298 -0.01734 88.56954 -174.27139 -902.58245 0.00418 0.00000 0.00000 0.00000 - C 5.64362 2.54317 10.18190 0.04094 0.01048 -0.00966 489.73727 436.23383 1156.15200 0.00614 0.00000 0.00000 0.00000 - C -0.05197 2.54170 10.44819 0.02271 -0.00457 -0.00185 345.36704 122.13921 -646.63957 0.00800 0.00000 0.00000 0.00000 - C 6.43102 3.76087 10.23762 -0.08266 0.00858 0.01367 114.25460 -330.02914 -90.27277 -0.01112 0.00000 0.00000 0.00000 - C 7.79231 3.76294 10.47477 0.00156 0.01398 -0.02054 600.35424 -1264.19029 -802.53690 0.02095 0.00000 0.00000 0.00000 -32 -time= 326.000 (fs) Energy= -186.53757 (Hartree) Temperature= 649.514 (Given Temp.= 773.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.13020 -0.09765 -0.20982 -0.00863 0.03380 -0.02051 -402.51735 340.48188 -499.18502 0.01365 0.00000 0.00000 0.00000 - C 1.42649 -0.02849 -0.13680 0.03644 -0.04541 -0.00499 -382.02340 -1857.07688 790.46632 -0.00398 0.00000 0.00000 0.00000 - C 7.83637 1.15935 -0.17496 -0.00753 -0.00861 0.00503 267.82805 260.01181 142.06443 0.00069 0.00000 0.00000 0.00000 - C 0.73059 1.16131 -0.09369 0.00318 0.02649 -0.00125 -285.10161 -787.13762 -184.37881 0.01151 0.00000 0.00000 0.00000 - C 1.37872 0.09318 10.40692 0.02757 -0.00618 -0.00766 621.53147 229.67061 -937.67330 -0.00358 0.00000 0.00000 0.00000 - C 4.24314 0.12263 10.12905 -0.02572 -0.04544 -0.00023 244.06951 -118.81484 198.60819 0.00250 0.00000 0.00000 0.00000 - C 2.11247 1.31028 10.31750 -0.02815 0.02456 -0.01072 -358.43146 347.51159 -200.51019 -0.00288 0.00000 0.00000 0.00000 - C 3.51490 1.33247 10.10825 0.01163 -0.00480 0.01514 527.69354 -608.09445 473.22381 0.00157 0.00000 0.00000 0.00000 - C 7.11677 2.36626 -0.25670 -0.00774 0.01000 -0.01285 295.22878 897.28583 128.46270 -0.01446 0.00000 0.00000 0.00000 - C 1.47841 2.39912 -0.08443 -0.04470 -0.00443 -0.01496 -599.43092 -644.39764 -806.47649 0.00021 0.00000 0.00000 0.00000 - C 7.82325 3.63408 -0.16920 0.01690 -0.04910 0.00618 -140.49499 -1224.49594 210.70814 0.00376 0.00000 0.00000 0.00000 - C 0.73879 3.62349 -0.08625 0.00087 0.01387 -0.00126 -366.95054 506.83245 79.25305 -0.01256 0.00000 0.00000 0.00000 - C 1.37074 2.57040 10.34808 0.03224 -0.02826 0.00620 728.22495 851.01256 1663.93988 -0.01200 0.00000 0.00000 0.00000 - C 4.25782 2.54339 10.10215 -0.03270 0.01302 0.00335 560.94620 -1083.06569 -496.00895 0.00212 0.00000 0.00000 0.00000 - C 2.14537 3.77752 10.29223 -0.06274 0.00235 0.00508 166.55676 292.30312 527.76102 0.00717 0.00000 0.00000 0.00000 - C 3.51749 3.76083 10.14987 0.03805 0.02694 0.00142 210.43700 -174.97599 -722.27916 -0.00249 0.00000 0.00000 0.00000 - C 2.89671 -0.05729 -0.30901 -0.04425 -0.06023 0.00960 615.57984 -433.70037 12.53430 -0.00147 0.00000 0.00000 0.00000 - C 5.73246 -0.10740 -0.45050 -0.02604 -0.00591 0.02044 -336.47056 777.23675 -539.18481 -0.02039 0.00000 0.00000 0.00000 - C 3.58288 1.09516 -0.45096 -0.00792 0.06793 0.01395 -400.91155 224.18723 1563.38545 0.00757 0.00000 0.00000 0.00000 - C 4.99197 1.12805 -0.47316 0.00780 -0.03869 -0.01038 231.11196 1217.89970 -72.98442 0.01595 0.00000 0.00000 0.00000 - C 5.63087 0.07056 10.20037 0.05324 0.01381 -0.00946 484.56629 574.72513 -888.21850 -0.01140 0.00000 0.00000 0.00000 - C -0.03747 0.07713 10.45620 -0.00138 0.01667 0.00227 364.26508 -351.86249 170.00876 -0.01456 0.00000 0.00000 0.00000 - C 6.35624 1.33387 10.19927 -0.01561 -0.02988 0.02144 -510.89981 703.20790 1572.13550 0.00959 0.00000 0.00000 0.00000 - C 7.74295 1.32943 10.41681 0.02819 -0.02359 -0.01048 -795.20844 463.56818 -184.61300 -0.00780 0.00000 0.00000 0.00000 - C 2.83837 2.38003 -0.31366 0.04492 -0.03020 0.00212 -63.01233 75.14104 -133.57567 -0.00212 0.00000 0.00000 0.00000 - C 5.68197 2.31571 -0.49943 0.03392 0.04762 0.03072 -955.77443 -297.31452 899.32724 0.00261 0.00000 0.00000 0.00000 - C 3.58533 3.56675 -0.34022 -0.01744 0.03846 -0.00630 -1380.31981 892.09330 -1371.48676 0.00023 0.00000 0.00000 0.00000 - C 4.98688 3.56838 -0.41592 0.02044 0.00434 -0.01496 224.49220 -181.53318 -947.92258 -0.00121 0.00000 0.00000 0.00000 - C 5.65005 2.54784 10.19275 0.03072 0.00839 -0.01193 642.86613 466.72962 1084.37860 0.01061 0.00000 0.00000 0.00000 - C -0.04769 2.54270 10.44183 0.02272 -0.01143 0.00059 428.24856 100.08969 -636.02235 0.01137 0.00000 0.00000 0.00000 - C 6.42876 3.75801 10.23730 -0.07354 0.01507 0.01353 -225.93695 -285.77964 -31.99646 -0.01365 0.00000 0.00000 0.00000 - C 7.79821 3.75122 10.46613 -0.00471 0.02873 -0.01919 589.83784 -1171.73913 -863.74093 0.02341 0.00000 0.00000 0.00000 -32 -time= 327.000 (fs) Energy= -186.54446 (Hartree) Temperature= 666.304 (Given Temp.= 772.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.12593 -0.09296 -0.21551 -0.00293 0.02380 -0.01840 -426.89432 469.22674 -569.41574 0.00888 0.00000 0.00000 0.00000 - C 1.42425 -0.04842 -0.12931 0.03816 -0.02325 -0.00736 -223.11421 -1992.43933 748.88329 -0.00524 0.00000 0.00000 0.00000 - C 7.83867 1.16153 -0.17337 -0.01318 -0.01001 0.00345 229.89924 217.90217 158.76885 0.00230 0.00000 0.00000 0.00000 - C 0.72794 1.15473 -0.09553 0.00845 0.02253 -0.00052 -264.46774 -657.92456 -184.51136 0.01064 0.00000 0.00000 0.00000 - C 1.38590 0.09516 10.39748 0.01773 -0.00479 -0.00418 717.30792 198.32401 -943.73984 -0.00108 0.00000 0.00000 0.00000 - C 4.24446 0.11962 10.13098 -0.02076 -0.04658 -0.00209 132.61157 -300.96899 192.32922 0.00457 0.00000 0.00000 0.00000 - C 2.10783 1.31467 10.31511 -0.01634 0.02367 -0.00945 -463.61850 438.38289 -238.83036 -0.00471 0.00000 0.00000 0.00000 - C 3.52051 1.32635 10.11348 0.00396 -0.00123 0.01410 560.96293 -611.33384 522.29742 0.00284 0.00000 0.00000 0.00000 - C 7.11933 2.37540 -0.25597 -0.01218 -0.00410 -0.01208 255.73741 913.99749 72.60977 -0.01444 0.00000 0.00000 0.00000 - C 1.47075 2.39266 -0.09289 -0.03757 -0.00121 -0.01352 -765.65463 -645.15488 -845.84378 -0.00194 0.00000 0.00000 0.00000 - C 7.82257 3.62016 -0.16690 0.01024 -0.02273 0.00473 -67.80127 -1391.87432 230.25453 0.00421 0.00000 0.00000 0.00000 - C 0.73526 3.62899 -0.08553 0.00133 -0.00591 -0.00127 -353.56366 549.83166 71.98358 -0.00742 0.00000 0.00000 0.00000 - C 1.37914 2.57753 10.36452 0.02546 -0.03376 0.00160 840.17408 712.91081 1644.56974 -0.01127 0.00000 0.00000 0.00000 - C 4.26195 2.53338 10.09746 -0.03244 0.02267 0.00577 412.48092 -1000.85150 -469.00512 -0.00040 0.00000 0.00000 0.00000 - C 2.14443 3.78046 10.29757 -0.05185 0.00311 0.00271 -93.85695 294.05419 534.32112 0.00834 0.00000 0.00000 0.00000 - C 3.52109 3.76023 10.14290 0.03571 0.02135 0.00332 359.97666 -60.37004 -697.08950 -0.00567 0.00000 0.00000 0.00000 - C 2.90090 -0.06397 -0.30850 -0.05270 -0.05042 0.01015 418.54127 -667.71965 51.35331 -0.00003 0.00000 0.00000 0.00000 - C 5.72813 -0.10008 -0.45491 -0.02146 -0.01085 0.01999 -433.65162 732.25719 -441.30842 -0.01958 0.00000 0.00000 0.00000 - C 3.57866 1.10012 -0.43518 -0.00164 0.06425 0.00953 -422.43944 495.26477 1578.30409 0.00347 0.00000 0.00000 0.00000 - C 4.99454 1.13832 -0.47429 -0.00585 -0.05098 -0.00781 256.70239 1027.40161 -113.33877 0.01818 0.00000 0.00000 0.00000 - C 5.63775 0.07672 10.19134 0.04500 0.00828 -0.00509 688.73239 615.63484 -902.96441 -0.01441 0.00000 0.00000 0.00000 - C -0.03398 0.07438 10.45794 -0.00500 0.01781 -0.00074 348.83449 -274.41058 174.73073 -0.01928 0.00000 0.00000 0.00000 - C 6.35064 1.33949 10.21544 -0.00792 -0.03296 0.01705 -560.87199 562.46200 1617.37087 0.01400 0.00000 0.00000 0.00000 - C 7.73636 1.33298 10.41459 0.03865 -0.02859 -0.00798 -658.88532 354.90797 -222.37851 -0.01090 0.00000 0.00000 0.00000 - C 2.83959 2.37953 -0.31487 0.03372 -0.02809 0.00395 121.90701 -50.04419 -121.35139 -0.00209 0.00000 0.00000 0.00000 - C 5.67405 2.31476 -0.48942 0.04647 0.05940 0.02729 -791.76496 -95.05851 1000.49819 0.00680 0.00000 0.00000 0.00000 - C 3.57118 3.57700 -0.35382 0.00264 0.02562 -0.00517 -1414.38324 1025.01274 -1360.32914 0.00250 0.00000 0.00000 0.00000 - C 4.98989 3.56679 -0.42576 0.00679 0.01195 -0.01237 301.83523 -158.92336 -983.48489 -0.00625 0.00000 0.00000 0.00000 - C 5.65756 2.55272 10.20281 0.01717 0.00530 -0.01395 750.91276 488.43137 1006.60953 0.01453 0.00000 0.00000 0.00000 - C -0.04259 2.54320 10.43566 0.02189 -0.01729 0.00281 509.41040 50.78204 -616.53914 0.01406 0.00000 0.00000 0.00000 - C 6.42356 3.75584 10.23754 -0.05992 0.02140 0.01331 -519.83039 -216.63581 24.06859 -0.01527 0.00000 0.00000 0.00000 - C 7.80376 3.74099 10.45694 -0.01153 0.04161 -0.01768 554.77157 -1023.07495 -918.82247 0.02464 0.00000 0.00000 0.00000 -32 -time= 328.000 (fs) Energy= -186.54833 (Hartree) Temperature= 667.490 (Given Temp.= 771.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.12165 -0.08742 -0.22181 0.00216 0.01326 -0.01586 -427.84061 554.27248 -629.84701 0.00378 0.00000 0.00000 0.00000 - C 1.42364 -0.06878 -0.12232 0.03868 0.00037 -0.00937 -61.62816 -2035.93150 699.50014 -0.00619 0.00000 0.00000 0.00000 - C 7.84037 1.16325 -0.17169 -0.01787 -0.01112 0.00178 170.15277 171.43797 168.75869 0.00346 0.00000 0.00000 0.00000 - C 0.72571 1.14924 -0.09735 0.01277 0.01717 0.00013 -223.17953 -548.98548 -181.88014 0.00906 0.00000 0.00000 0.00000 - C 1.39361 0.09690 10.38811 0.00690 -0.00303 -0.00076 771.15928 173.67838 -936.47069 0.00112 0.00000 0.00000 0.00000 - C 4.24491 0.11479 10.13276 -0.01381 -0.04498 -0.00386 44.43637 -483.30481 178.80824 0.00635 0.00000 0.00000 0.00000 - C 2.10265 1.31990 10.31240 -0.00336 0.02103 -0.00807 -518.34875 523.66415 -271.26588 -0.00601 0.00000 0.00000 0.00000 - C 3.52613 1.32035 10.11914 -0.00391 0.00202 0.01291 562.64105 -600.57342 566.37544 0.00362 0.00000 0.00000 0.00000 - C 7.12132 2.38413 -0.25576 -0.01615 -0.01841 -0.01092 199.43408 873.66521 21.40625 -0.01312 0.00000 0.00000 0.00000 - C 1.46176 2.38633 -0.10168 -0.02784 0.00175 -0.01206 -899.24225 -633.45189 -879.22625 -0.00416 0.00000 0.00000 0.00000 - C 7.82233 3.60567 -0.16446 0.00450 0.00474 0.00318 -24.27760 -1448.74494 243.60257 0.00452 0.00000 0.00000 0.00000 - C 0.73187 3.63411 -0.08488 0.00060 -0.02624 -0.00144 -339.02318 511.53681 64.95129 -0.00169 0.00000 0.00000 0.00000 - C 1.38837 2.58310 10.38061 0.01705 -0.03758 -0.00286 922.38809 556.72957 1608.64756 -0.00979 0.00000 0.00000 0.00000 - C 4.26464 2.52456 10.09312 -0.02958 0.03075 0.00818 269.41946 -882.52086 -433.35633 -0.00271 0.00000 0.00000 0.00000 - C 2.14140 3.78345 10.30289 -0.03748 0.00385 -0.00001 -303.05938 299.15883 531.59029 0.00872 0.00000 0.00000 0.00000 - C 3.52605 3.76051 10.13625 0.02960 0.01523 0.00542 496.40961 28.30362 -665.56006 -0.00834 0.00000 0.00000 0.00000 - C 2.90282 -0.07253 -0.30758 -0.05829 -0.03469 0.01035 192.65795 -856.25518 91.43142 0.00122 0.00000 0.00000 0.00000 - C 5.72303 -0.09338 -0.45840 -0.01604 -0.01519 0.01915 -510.05777 669.08077 -348.35173 -0.01789 0.00000 0.00000 0.00000 - C 3.57447 1.10756 -0.41941 0.00327 0.05495 0.00519 -418.26758 744.69370 1576.46551 -0.00104 0.00000 0.00000 0.00000 - C 4.99680 1.14625 -0.47571 -0.01790 -0.05843 -0.00506 226.19703 792.84393 -142.28769 0.01946 0.00000 0.00000 0.00000 - C 5.64630 0.08306 10.18234 0.03328 0.00223 -0.00081 854.60866 633.52937 -900.45636 -0.01682 0.00000 0.00000 0.00000 - C -0.03078 0.07244 10.45962 -0.00749 0.01788 -0.00385 319.42035 -194.64903 167.17714 -0.02272 0.00000 0.00000 0.00000 - C 6.34485 1.34363 10.23189 0.00144 -0.03423 0.01274 -578.73024 413.41921 1645.22556 0.01749 0.00000 0.00000 0.00000 - C 7.73152 1.33527 10.41210 0.04674 -0.03187 -0.00555 -484.14697 229.07455 -249.23614 -0.01341 0.00000 0.00000 0.00000 - C 2.84216 2.37790 -0.31589 0.02088 -0.02367 0.00575 256.37275 -163.37515 -102.12806 -0.00215 0.00000 0.00000 0.00000 - C 5.66823 2.31626 -0.47856 0.05557 0.06662 0.02345 -581.71899 149.83272 1086.06966 0.01004 0.00000 0.00000 0.00000 - C 3.55751 3.58803 -0.36728 0.02163 0.00951 -0.00408 -1367.12467 1103.12633 -1346.33755 0.00519 0.00000 0.00000 0.00000 - C 4.99311 3.56573 -0.43584 -0.00573 0.01944 -0.00968 321.73773 -106.05364 -1008.61300 -0.01052 0.00000 0.00000 0.00000 - C 5.66557 2.55770 10.21205 0.00158 0.00106 -0.01571 801.59632 497.45538 923.68830 0.01781 0.00000 0.00000 0.00000 - C -0.03674 2.54299 10.42977 0.01994 -0.02132 0.00490 585.58641 -21.10772 -589.18062 0.01587 0.00000 0.00000 0.00000 - C 6.41605 3.75460 10.23832 -0.04319 0.02741 0.01283 -750.97789 -123.70583 77.76337 -0.01583 0.00000 0.00000 0.00000 - C 7.80869 3.73272 10.44727 -0.01785 0.05160 -0.01589 493.40565 -826.84356 -967.26394 0.02465 0.00000 0.00000 0.00000 -32 -time= 329.000 (fs) Energy= -186.54879 (Hartree) Temperature= 648.641 (Given Temp.= 770.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.11756 -0.08147 -0.22860 0.00618 0.00322 -0.01310 -408.45720 594.67554 -679.04829 -0.00124 0.00000 0.00000 0.00000 - C 1.42462 -0.08862 -0.11588 0.03804 0.02337 -0.01099 97.81628 -1984.03229 643.92275 -0.00685 0.00000 0.00000 0.00000 - C 7.84130 1.16446 -0.16997 -0.02127 -0.01207 0.00005 92.96575 121.78690 171.84488 0.00406 0.00000 0.00000 0.00000 - C 0.72406 1.14459 -0.09912 0.01567 0.01124 0.00077 -165.50436 -465.28739 -176.87751 0.00697 0.00000 0.00000 0.00000 - C 1.40141 0.09847 10.37895 -0.00415 -0.00092 0.00251 780.24429 156.97306 -916.39241 0.00291 0.00000 0.00000 0.00000 - C 4.24478 0.10824 10.13435 -0.00572 -0.04045 -0.00546 -13.04654 -655.03231 158.59629 0.00779 0.00000 0.00000 0.00000 - C 2.09745 1.32587 10.30943 0.00981 0.01654 -0.00650 -519.25700 596.56062 -297.51915 -0.00662 0.00000 0.00000 0.00000 - C 3.53146 1.31457 10.12519 -0.01119 0.00484 0.01154 532.72676 -577.47907 605.05243 0.00373 0.00000 0.00000 0.00000 - C 7.12261 2.39190 -0.25599 -0.01957 -0.03185 -0.00946 128.54319 776.83551 -23.73237 -0.01061 0.00000 0.00000 0.00000 - C 1.45186 2.38022 -0.11075 -0.01664 0.00430 -0.01046 -990.66264 -610.64001 -906.71718 -0.00626 0.00000 0.00000 0.00000 - C 7.82228 3.59174 -0.16196 0.00030 0.03096 0.00159 -5.30536 -1393.52304 250.53417 0.00483 0.00000 0.00000 0.00000 - C 0.72859 3.63803 -0.08430 -0.00113 -0.04535 -0.00180 -328.18787 391.72832 57.43643 0.00401 0.00000 0.00000 0.00000 - C 1.39806 2.58700 10.39618 0.00767 -0.03942 -0.00718 969.16778 389.47990 1557.12911 -0.00768 0.00000 0.00000 0.00000 - C 4.26606 2.51721 10.08923 -0.02492 0.03686 0.01048 141.93213 -735.12960 -389.24440 -0.00470 0.00000 0.00000 0.00000 - C 2.13691 3.78653 10.30807 -0.02127 0.00429 -0.00288 -448.59331 307.44243 518.36368 0.00836 0.00000 0.00000 0.00000 - C 3.53210 3.76141 10.12998 0.02069 0.00874 0.00766 604.96687 89.77754 -626.98086 -0.01029 0.00000 0.00000 0.00000 - C 2.90232 -0.08230 -0.30627 -0.06126 -0.01461 0.01049 -50.13876 -976.72239 131.42231 0.00238 0.00000 0.00000 0.00000 - C 5.71740 -0.08748 -0.46101 -0.01026 -0.01871 0.01800 -562.94028 590.47992 -261.52936 -0.01542 0.00000 0.00000 0.00000 - C 3.57053 1.11707 -0.40383 0.00692 0.04100 0.00087 -394.58608 950.60608 1558.60819 -0.00530 0.00000 0.00000 0.00000 - C 4.99827 1.15159 -0.47731 -0.02683 -0.05967 -0.00215 147.48578 534.61923 -159.43071 0.01950 0.00000 0.00000 0.00000 - C 5.65599 0.08933 10.17352 0.01925 -0.00407 0.00334 969.31253 626.95687 -881.47937 -0.01848 0.00000 0.00000 0.00000 - C -0.02797 0.07127 10.46109 -0.00894 0.01715 -0.00691 280.90098 -116.83092 147.29812 -0.02478 0.00000 0.00000 0.00000 - C 6.33926 1.34626 10.24846 0.01174 -0.03343 0.00854 -558.54733 263.40319 1656.50726 0.01987 0.00000 0.00000 0.00000 - C 7.72871 1.33620 10.40944 0.05218 -0.03348 -0.00309 -281.33565 93.23722 -265.73529 -0.01522 0.00000 0.00000 0.00000 - C 2.84551 2.37534 -0.31665 0.00758 -0.01703 0.00721 335.28296 -255.98911 -76.14367 -0.00226 0.00000 0.00000 0.00000 - C 5.66483 2.32044 -0.46701 0.06025 0.06778 0.01928 -340.40492 418.13892 1154.91067 0.01196 0.00000 0.00000 0.00000 - C 3.54506 3.59917 -0.38058 0.03852 -0.00889 -0.00303 -1244.97807 1114.64401 -1329.69093 0.00798 0.00000 0.00000 0.00000 - C 4.99602 3.56549 -0.44607 -0.01624 0.02630 -0.00700 290.36429 -24.06757 -1023.16491 -0.01375 0.00000 0.00000 0.00000 - C 5.67346 2.56259 10.22042 -0.01443 -0.00423 -0.01714 788.17109 489.45404 836.63774 0.02035 0.00000 0.00000 0.00000 - C -0.03021 2.54192 10.42423 0.01669 -0.02286 0.00683 652.50058 -107.65834 -554.59205 0.01663 0.00000 0.00000 0.00000 - C 6.40697 3.75452 10.23960 -0.02478 0.03267 0.01199 -908.74149 -8.71137 128.21527 -0.01533 0.00000 0.00000 0.00000 - C 7.81278 3.72676 10.43719 -0.02277 0.05779 -0.01377 408.30560 -595.69589 -1008.20084 0.02346 0.00000 0.00000 0.00000 -32 -time= 330.000 (fs) Energy= -186.54631 (Hartree) Temperature= 611.197 (Given Temp.= 769.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.11383 -0.07553 -0.23577 0.00897 -0.00572 -0.01008 -373.60787 593.82445 -716.59818 -0.00583 0.00000 0.00000 0.00000 - C 1.42713 -0.10704 -0.11004 0.03581 0.04372 -0.01221 250.90689 -1841.79896 583.82265 -0.00727 0.00000 0.00000 0.00000 - C 7.84134 1.16516 -0.16829 -0.02318 -0.01289 -0.00160 3.86203 69.61525 167.98707 0.00416 0.00000 0.00000 0.00000 - C 0.72308 1.14051 -0.10082 0.01688 0.00531 0.00137 -97.58906 -408.38616 -169.57763 0.00459 0.00000 0.00000 0.00000 - C 1.40886 0.09997 10.37010 -0.01455 0.00145 0.00552 744.88856 149.53011 -884.58287 0.00419 0.00000 0.00000 0.00000 - C 4.24442 0.10019 10.13567 0.00257 -0.03303 -0.00698 -36.13561 -804.89382 132.51552 0.00889 0.00000 0.00000 0.00000 - C 2.09278 1.33237 10.30625 0.02234 0.01028 -0.00481 -466.95695 650.08308 -317.07980 -0.00648 0.00000 0.00000 0.00000 - C 3.53620 1.30913 10.13157 -0.01720 0.00714 0.00994 474.43121 -544.10908 637.90783 0.00308 0.00000 0.00000 0.00000 - C 7.12306 2.39819 -0.25661 -0.02208 -0.04312 -0.00769 45.55681 628.41272 -61.85093 -0.00718 0.00000 0.00000 0.00000 - C 1.44150 2.37444 -0.12003 -0.00506 0.00634 -0.00866 -1035.33297 -578.67782 -928.14055 -0.00804 0.00000 0.00000 0.00000 - C 7.82224 3.57939 -0.15945 -0.00244 0.05396 -0.00001 -3.97130 -1234.21300 251.08847 0.00509 0.00000 0.00000 0.00000 - C 0.72533 3.64000 -0.08382 -0.00318 -0.06126 -0.00235 -325.07434 197.21960 48.70191 0.00909 0.00000 0.00000 0.00000 - C 1.40783 2.58919 10.41109 -0.00206 -0.03901 -0.01131 977.67120 219.22317 1491.09801 -0.00515 0.00000 0.00000 0.00000 - C 4.26643 2.51153 10.08586 -0.01936 0.04072 0.01262 36.74645 -567.21179 -337.29744 -0.00628 0.00000 0.00000 0.00000 - C 2.13166 3.78971 10.31301 -0.00491 0.00426 -0.00572 -524.95473 317.71073 494.35351 0.00733 0.00000 0.00000 0.00000 - C 3.53885 3.76264 10.12417 0.01015 0.00215 0.00987 675.25273 123.36850 -580.96007 -0.01135 0.00000 0.00000 0.00000 - C 2.89933 -0.09243 -0.30456 -0.06169 0.00733 0.01065 -299.25692 -1013.42471 171.13655 0.00351 0.00000 0.00000 0.00000 - C 5.71148 -0.08248 -0.46283 -0.00459 -0.02131 0.01655 -591.62055 500.12284 -181.83530 -0.01228 0.00000 0.00000 0.00000 - C 3.56696 1.12803 -0.38857 0.00965 0.02391 -0.00330 -357.01311 1095.74781 1525.41416 -0.00874 0.00000 0.00000 0.00000 - C 4.99862 1.15438 -0.47895 -0.03183 -0.05439 0.00094 34.39111 278.22521 -164.47124 0.01818 0.00000 0.00000 0.00000 - C 5.66624 0.09528 10.16505 0.00422 -0.01031 0.00729 1025.11503 595.56656 -847.08396 -0.01921 0.00000 0.00000 0.00000 - C -0.02560 0.07083 10.46224 -0.00941 0.01580 -0.00989 237.72779 -43.99258 115.55556 -0.02545 0.00000 0.00000 0.00000 - C 6.33429 1.34747 10.26498 0.02219 -0.03063 0.00438 -497.45667 120.60313 1652.35556 0.02105 0.00000 0.00000 0.00000 - C 7.72809 1.33575 10.40672 0.05492 -0.03348 -0.00073 -61.52121 -45.75579 -272.15236 -0.01621 0.00000 0.00000 0.00000 - C 2.84909 2.37215 -0.31710 -0.00515 -0.00846 0.00813 358.33390 -319.55801 -44.92988 -0.00234 0.00000 0.00000 0.00000 - C 5.66397 2.32729 -0.45495 0.06001 0.06244 0.01476 -86.22362 685.23742 1206.46105 0.01242 0.00000 0.00000 0.00000 - C 3.53448 3.60969 -0.39369 0.05250 -0.02789 -0.00189 -1058.27583 1052.06180 -1310.78210 0.01044 0.00000 0.00000 0.00000 - C 4.99819 3.56633 -0.45635 -0.02434 0.03201 -0.00436 217.15783 83.94684 -1027.68210 -0.01578 0.00000 0.00000 0.00000 - C 5.68056 2.56720 10.22789 -0.02921 -0.01017 -0.01818 710.63397 460.63940 746.86789 0.02202 0.00000 0.00000 0.00000 - C -0.02316 2.53993 10.41909 0.01214 -0.02169 0.00861 705.29457 -198.53056 -513.63281 0.01625 0.00000 0.00000 0.00000 - C 6.39708 3.75577 10.24134 -0.00617 0.03657 0.01077 -988.61560 124.96408 174.15419 -0.01388 0.00000 0.00000 0.00000 - C 7.81583 3.72331 10.42678 -0.02577 0.05989 -0.01127 305.63627 -345.55040 -1040.76272 0.02120 0.00000 0.00000 0.00000 -32 -time= 331.000 (fs) Energy= -186.54210 (Hartree) Temperature= 561.884 (Given Temp.= 768.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.11054 -0.06996 -0.24319 0.01061 -0.01335 -0.00697 -328.73811 557.38190 -742.08761 -0.00974 0.00000 0.00000 0.00000 - C 1.43104 -0.12326 -0.10483 0.03133 0.05959 -0.01297 391.80184 -1622.44516 521.00664 -0.00743 0.00000 0.00000 0.00000 - C 7.84043 1.16531 -0.16671 -0.02354 -0.01362 -0.00317 -91.01349 15.38711 157.70551 0.00387 0.00000 0.00000 0.00000 - C 0.72281 1.13673 -0.10242 0.01640 -0.00013 0.00187 -26.44045 -377.66642 -160.28313 0.00215 0.00000 0.00000 0.00000 - C 1.41555 0.10149 10.36168 -0.02363 0.00388 0.00819 668.95867 152.17210 -842.55745 0.00491 0.00000 0.00000 0.00000 - C 4.24417 0.09096 10.13668 0.01024 -0.02290 -0.00830 -24.83701 -922.20845 101.01891 0.00959 0.00000 0.00000 0.00000 - C 2.08913 1.33915 10.30296 0.03343 0.00252 -0.00306 -365.34719 677.82807 -329.82663 -0.00554 0.00000 0.00000 0.00000 - C 3.54014 1.30410 10.13821 -0.02143 0.00889 0.00811 393.64069 -502.92258 664.44471 0.00164 0.00000 0.00000 0.00000 - C 7.12261 2.40257 -0.25753 -0.02319 -0.05097 -0.00568 -45.76818 438.26815 -91.99190 -0.00322 0.00000 0.00000 0.00000 - C 1.43117 2.36904 -0.12946 0.00605 0.00778 -0.00662 -1033.24399 -539.98547 -943.16885 -0.00927 0.00000 0.00000 0.00000 - C 7.82210 3.56953 -0.15699 -0.00430 0.07197 -0.00168 -13.89475 -986.39011 245.46369 0.00517 0.00000 0.00000 0.00000 - C 0.72203 3.63942 -0.08344 -0.00469 -0.07218 -0.00307 -330.93649 -57.62370 37.96209 0.01310 0.00000 0.00000 0.00000 - C 1.41731 2.58974 10.42521 -0.01135 -0.03621 -0.01516 947.69778 54.90883 1411.95259 -0.00241 0.00000 0.00000 0.00000 - C 4.26600 2.50765 10.08307 -0.01366 0.04208 0.01457 -43.25150 -388.20919 -278.32421 -0.00735 0.00000 0.00000 0.00000 - C 2.12633 3.79299 10.31761 0.01016 0.00359 -0.00827 -533.49750 328.12696 460.04994 0.00572 0.00000 0.00000 0.00000 - C 3.54587 3.76394 10.11889 -0.00094 -0.00433 0.01191 701.87344 129.45001 -527.84347 -0.01141 0.00000 0.00000 0.00000 - C 2.89388 -0.10204 -0.30245 -0.05929 0.02813 0.01083 -544.95243 -961.13455 210.86489 0.00457 0.00000 0.00000 0.00000 - C 5.70551 -0.07846 -0.46393 0.00058 -0.02276 0.01483 -597.39609 401.96994 -110.21190 -0.00861 0.00000 0.00000 0.00000 - C 3.56386 1.13972 -0.37379 0.01170 0.00532 -0.00727 -309.72446 1169.40713 1478.27328 -0.01095 0.00000 0.00000 0.00000 - C 4.99765 1.15487 -0.48052 -0.03285 -0.04348 0.00424 -96.52714 49.70888 -157.04491 0.01557 0.00000 0.00000 0.00000 - C 5.67644 0.10068 10.15706 -0.01060 -0.01598 0.01091 1019.77193 540.29254 -798.67280 -0.01890 0.00000 0.00000 0.00000 - C -0.02366 0.07105 10.46297 -0.00901 0.01397 -0.01271 194.00719 21.58670 72.51146 -0.02476 0.00000 0.00000 0.00000 - C 6.33033 1.34740 10.28132 0.03183 -0.02603 0.00025 -395.78724 -7.30237 1633.84632 0.02103 0.00000 0.00000 0.00000 - C 7.72974 1.33393 10.40402 0.05503 -0.03190 0.00159 164.36448 -181.65221 -269.19088 -0.01632 0.00000 0.00000 0.00000 - C 2.85239 2.36867 -0.31721 -0.01648 0.00146 0.00839 329.36774 -347.10373 -10.73205 -0.00221 0.00000 0.00000 0.00000 - C 5.66558 2.33655 -0.44254 0.05507 0.05136 0.00981 161.04469 925.49004 1240.21256 0.01152 0.00000 0.00000 0.00000 - C 3.52628 3.61884 -0.40658 0.06274 -0.04524 -0.00064 -820.32440 914.84245 -1289.67968 0.01204 0.00000 0.00000 0.00000 - C 4.99932 3.56846 -0.46658 -0.02984 0.03601 -0.00178 112.82071 212.97743 -1022.91460 -0.01658 0.00000 0.00000 0.00000 - C 5.68632 2.57129 10.23445 -0.04131 -0.01608 -0.01872 575.50713 408.92685 656.03177 0.02269 0.00000 0.00000 0.00000 - C -0.01577 2.53710 10.41442 0.00648 -0.01794 0.01014 739.39659 -282.82812 -467.16417 0.01478 0.00000 0.00000 0.00000 - C 6.38716 3.75848 10.24348 0.01128 0.03841 0.00919 -992.09516 271.77320 214.30683 -0.01171 0.00000 0.00000 0.00000 - C 7.81777 3.72238 10.41614 -0.02660 0.05801 -0.00841 193.52271 -93.02624 -1063.95695 0.01804 0.00000 0.00000 0.00000 -32 -time= 332.000 (fs) Energy= -186.53769 (Hartree) Temperature= 510.565 (Given Temp.= 767.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.10775 -0.06504 -0.25074 0.01131 -0.01963 -0.00381 -278.72650 491.56144 -755.77772 -0.01272 0.00000 0.00000 0.00000 - C 1.43616 -0.13672 -0.10025 0.02386 0.06968 -0.01329 512.13445 -1345.97120 457.41978 -0.00728 0.00000 0.00000 0.00000 - C 7.83857 1.16491 -0.16530 -0.02241 -0.01417 -0.00459 -185.56418 -40.63478 141.52433 0.00334 0.00000 0.00000 0.00000 - C 0.72323 1.13302 -0.10392 0.01440 -0.00476 0.00229 41.18097 -370.61084 -149.46071 -0.00013 0.00000 0.00000 0.00000 - C 1.42114 0.10314 10.35376 -0.03073 0.00607 0.01044 558.77988 165.02660 -792.19425 0.00505 0.00000 0.00000 0.00000 - C 4.24434 0.08099 10.13733 0.01664 -0.01074 -0.00937 17.53067 -997.43467 64.96246 0.00992 0.00000 0.00000 0.00000 - C 2.08692 1.34589 10.29960 0.04248 -0.00633 -0.00130 -221.22498 674.57061 -335.76524 -0.00387 0.00000 0.00000 0.00000 - C 3.54312 1.29954 10.14506 -0.02361 0.01010 0.00605 298.01610 -456.42275 684.26996 -0.00051 0.00000 0.00000 0.00000 - C 7.12121 2.40478 -0.25867 -0.02227 -0.05435 -0.00336 -139.79761 220.86680 -113.43928 0.00086 0.00000 0.00000 0.00000 - C 1.42129 2.36406 -0.13897 0.01596 0.00849 -0.00434 -987.77854 -497.30852 -951.38343 -0.00972 0.00000 0.00000 0.00000 - C 7.82179 3.56281 -0.15466 -0.00595 0.08370 -0.00343 -31.24291 -672.01909 233.61454 0.00492 0.00000 0.00000 0.00000 - C 0.71859 3.63590 -0.08319 -0.00483 -0.07674 -0.00392 -343.50248 -351.88475 24.59308 0.01571 0.00000 0.00000 0.00000 - C 1.42613 2.58879 10.43842 -0.01962 -0.03112 -0.01867 882.19926 -94.37399 1321.53121 0.00029 0.00000 0.00000 0.00000 - C 4.26501 2.50557 10.08094 -0.00838 0.04092 0.01631 -98.30248 -208.17050 -213.13431 -0.00783 0.00000 0.00000 0.00000 - C 2.12152 3.79635 10.32178 0.02283 0.00220 -0.01042 -481.24479 336.24747 416.91070 0.00365 0.00000 0.00000 0.00000 - C 3.55271 3.76503 10.11420 -0.01177 -0.01034 0.01371 683.93226 109.14398 -468.53524 -0.01047 0.00000 0.00000 0.00000 - C 2.88611 -0.11031 -0.29994 -0.05333 0.04499 0.01073 -776.71717 -826.69211 250.92071 0.00549 0.00000 0.00000 0.00000 - C 5.69968 -0.07545 -0.46441 0.00501 -0.02295 0.01290 -583.05844 300.77312 -47.34048 -0.00464 0.00000 0.00000 0.00000 - C 3.56130 1.15140 -0.35960 0.01297 -0.01314 -0.01092 -255.66002 1167.75909 1418.82327 -0.01176 0.00000 0.00000 0.00000 - C 4.99536 1.15358 -0.48189 -0.03049 -0.02879 0.00773 -229.07215 -129.22390 -136.56962 0.01197 0.00000 0.00000 0.00000 - C 5.68600 0.10532 10.14968 -0.02405 -0.02058 0.01415 955.89849 464.08244 -738.06189 -0.01752 0.00000 0.00000 0.00000 - C -0.02213 0.07183 10.46316 -0.00781 0.01173 -0.01527 153.21238 78.33333 18.99667 -0.02278 0.00000 0.00000 0.00000 - C 6.32775 1.34626 10.29734 0.03987 -0.02006 -0.00388 -257.59671 -113.68855 1602.04810 0.01985 0.00000 0.00000 0.00000 - C 7.73360 1.33084 10.40145 0.05273 -0.02879 0.00377 386.28437 -308.56173 -257.33358 -0.01553 0.00000 0.00000 0.00000 - C 2.85494 2.36533 -0.31697 -0.02577 0.01185 0.00798 255.28753 -334.16722 23.78404 -0.00173 0.00000 0.00000 0.00000 - C 5.66941 2.34772 -0.42999 0.04610 0.03631 0.00443 383.18232 1117.14701 1255.43912 0.00959 0.00000 0.00000 0.00000 - C 3.52080 3.62596 -0.41925 0.06840 -0.05847 0.00087 -547.09243 711.32316 -1266.45737 0.01235 0.00000 0.00000 0.00000 - C 4.99920 3.57202 -0.47668 -0.03271 0.03785 0.00081 -11.60040 356.13059 -1009.72065 -0.01624 0.00000 0.00000 0.00000 - C 5.69026 2.57464 10.24011 -0.04965 -0.02110 -0.01880 394.83310 334.92106 566.20224 0.02229 0.00000 0.00000 0.00000 - C -0.00826 2.53360 10.41026 0.00009 -0.01213 0.01140 751.04408 -350.58764 -416.35247 0.01235 0.00000 0.00000 0.00000 - C 6.37790 3.76272 10.24596 0.02641 0.03747 0.00725 -926.06781 423.55751 247.56563 -0.00913 0.00000 0.00000 0.00000 - C 7.81858 3.72384 10.40537 -0.02542 0.05265 -0.00529 80.73377 146.30802 -1077.07960 0.01423 0.00000 0.00000 0.00000 -32 -time= 333.000 (fs) Energy= -186.53437 (Hartree) Temperature= 466.895 (Given Temp.= 766.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.10548 -0.06102 -0.25833 0.01123 -0.02457 -0.00069 -227.49506 402.47931 -758.09322 -0.01465 0.00000 0.00000 0.00000 - C 1.44217 -0.14709 -0.09631 0.01312 0.07363 -0.01314 600.86135 -1036.64124 394.88182 -0.00675 0.00000 0.00000 0.00000 - C 7.83583 1.16393 -0.16409 -0.01993 -0.01452 -0.00584 -274.16300 -97.97319 120.18589 0.00272 0.00000 0.00000 0.00000 - C 0.72422 1.12919 -0.10529 0.01120 -0.00845 0.00259 99.43036 -383.56769 -137.45387 -0.00220 0.00000 0.00000 0.00000 - C 1.42537 0.10501 10.34640 -0.03547 0.00769 0.01235 422.93540 187.03781 -735.45816 0.00463 0.00000 0.00000 0.00000 - C 4.24520 0.07075 10.13759 0.02131 0.00257 -0.01016 85.39445 -1023.82827 25.39388 0.00990 0.00000 0.00000 0.00000 - C 2.08649 1.35226 10.29625 0.04895 -0.01558 0.00048 -43.27972 636.76701 -335.19281 -0.00157 0.00000 0.00000 0.00000 - C 3.54508 1.29547 10.15203 -0.02362 0.01092 0.00379 195.97058 -406.94555 696.97564 -0.00316 0.00000 0.00000 0.00000 - C 7.11892 2.40472 -0.25992 -0.01901 -0.05272 -0.00079 -228.65072 -5.73083 -125.24461 0.00471 0.00000 0.00000 0.00000 - C 1.41224 2.35953 -0.14850 0.02426 0.00842 -0.00192 -904.97922 -453.70328 -952.41692 -0.00927 0.00000 0.00000 0.00000 - C 7.82123 3.55964 -0.15250 -0.00791 0.08843 -0.00533 -55.09887 -317.14025 215.41758 0.00421 0.00000 0.00000 0.00000 - C 0.71502 3.62930 -0.08311 -0.00326 -0.07441 -0.00484 -357.26147 -660.15297 8.06187 0.01681 0.00000 0.00000 0.00000 - C 1.43400 2.58659 10.45064 -0.02631 -0.02406 -0.02182 786.19796 -220.21588 1221.67670 0.00271 0.00000 0.00000 0.00000 - C 4.26370 2.50520 10.07952 -0.00391 0.03735 0.01780 -130.94863 -36.78349 -142.57064 -0.00766 0.00000 0.00000 0.00000 - C 2.11773 3.79974 10.32545 0.03233 0.00019 -0.01207 -379.22843 339.35987 366.83118 0.00125 0.00000 0.00000 0.00000 - C 3.55895 3.76568 10.11016 -0.02157 -0.01538 0.01519 623.58806 64.85341 -404.08514 -0.00865 0.00000 0.00000 0.00000 - C 2.87630 -0.11659 -0.29704 -0.04307 0.05579 0.01002 -981.61806 -627.71811 290.43834 0.00621 0.00000 0.00000 0.00000 - C 5.69415 -0.07344 -0.46434 0.00847 -0.02170 0.01077 -552.28267 201.42509 6.32433 -0.00065 0.00000 0.00000 0.00000 - C 3.55932 1.16233 -0.34611 0.01332 -0.03010 -0.01417 -198.01732 1093.33029 1349.02877 -0.01131 0.00000 0.00000 0.00000 - C 4.99186 1.15113 -0.48291 -0.02556 -0.01260 0.01130 -350.00188 -244.91810 -102.50043 0.00779 0.00000 0.00000 0.00000 - C 5.69441 0.10904 10.14301 -0.03533 -0.02356 0.01704 840.45950 371.56745 -667.07933 -0.01514 0.00000 0.00000 0.00000 - C -0.02094 0.07308 10.46272 -0.00588 0.00912 -0.01752 118.47122 125.05287 -43.91756 -0.01961 0.00000 0.00000 0.00000 - C 6.32686 1.34432 10.31292 0.04567 -0.01342 -0.00802 -89.68258 -193.88224 1557.88071 0.01754 0.00000 0.00000 0.00000 - C 7.73955 1.32663 10.39908 0.04821 -0.02417 0.00581 595.50424 -421.06838 -237.35803 -0.01385 0.00000 0.00000 0.00000 - C 2.85639 2.36254 -0.31641 -0.03244 0.02162 0.00695 145.15590 -279.69328 56.04771 -0.00086 0.00000 0.00000 0.00000 - C 5.67506 2.36018 -0.41748 0.03401 0.01951 -0.00127 565.31339 1246.25729 1251.43000 0.00702 0.00000 0.00000 0.00000 - C 3.51823 3.63055 -0.43165 0.06882 -0.06559 0.00287 -257.15359 459.20527 -1240.56967 0.01111 0.00000 0.00000 0.00000 - C 4.99774 3.57707 -0.48656 -0.03301 0.03713 0.00345 -145.47176 504.97822 -988.58976 -0.01488 0.00000 0.00000 0.00000 - C 5.69211 2.57706 10.24490 -0.05359 -0.02453 -0.01836 184.35056 242.57295 479.14309 0.02082 0.00000 0.00000 0.00000 - C -0.00088 2.52966 10.40663 -0.00651 -0.00503 0.01238 738.12748 -394.08891 -362.30706 0.00918 0.00000 0.00000 0.00000 - C 6.36988 3.76842 10.24869 0.03835 0.03327 0.00516 -801.52138 569.66665 272.89670 -0.00641 0.00000 0.00000 0.00000 - C 7.81833 3.72743 10.39457 -0.02266 0.04464 -0.00197 -24.90610 359.49817 -1079.77698 0.01003 0.00000 0.00000 0.00000 -32 -time= 334.000 (fs) Energy= -186.53277 (Hartree) Temperature= 437.043 (Given Temp.= 765.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.10370 -0.05806 -0.26582 0.01045 -0.02820 0.00235 -178.07814 295.70812 -749.70441 -0.01550 0.00000 0.00000 0.00000 - C 1.44863 -0.15428 -0.09295 -0.00070 0.07186 -0.01261 645.77794 -719.08145 335.09217 -0.00572 0.00000 0.00000 0.00000 - C 7.83231 1.16237 -0.16315 -0.01624 -0.01461 -0.00686 -351.91411 -156.08669 94.44965 0.00212 0.00000 0.00000 0.00000 - C 0.72566 1.12506 -0.10654 0.00715 -0.01094 0.00277 143.89683 -412.54984 -124.79896 -0.00411 0.00000 0.00000 0.00000 - C 1.42808 0.10717 10.33966 -0.03746 0.00838 0.01378 271.09257 215.82934 -673.88013 0.00370 0.00000 0.00000 0.00000 - C 4.24691 0.06077 10.13742 0.02388 0.01597 -0.01063 171.54458 -998.06991 -16.67735 0.00950 0.00000 0.00000 0.00000 - C 2.08807 1.35789 10.29296 0.05238 -0.02453 0.00230 158.22190 563.39831 -328.25986 0.00119 0.00000 0.00000 0.00000 - C 3.54604 1.29191 10.15905 -0.02154 0.01138 0.00131 96.09159 -356.08981 702.19152 -0.00604 0.00000 0.00000 0.00000 - C 7.11589 2.40250 -0.26119 -0.01341 -0.04630 0.00197 -303.28942 -222.00698 -126.62291 0.00805 0.00000 0.00000 0.00000 - C 1.40432 2.35540 -0.15796 0.03068 0.00747 0.00066 -792.03803 -412.42492 -946.17179 -0.00787 0.00000 0.00000 0.00000 - C 7.82037 3.56014 -0.15060 -0.01032 0.08621 -0.00737 -86.77170 50.48636 190.32610 0.00302 0.00000 0.00000 0.00000 - C 0.71136 3.61974 -0.08323 -0.00019 -0.06556 -0.00578 -365.38524 -955.70335 -11.91724 0.01648 0.00000 0.00000 0.00000 - C 1.44066 2.58343 10.46178 -0.03105 -0.01573 -0.02466 666.55272 -315.68724 1114.01745 0.00464 0.00000 0.00000 0.00000 - C 4.26225 2.50637 10.07884 -0.00052 0.03164 0.01906 -145.07015 117.03864 -67.39852 -0.00682 0.00000 0.00000 0.00000 - C 2.11532 3.80309 10.32857 0.03830 -0.00230 -0.01316 -240.95229 335.11167 311.86276 -0.00132 0.00000 0.00000 0.00000 - C 3.56420 3.76569 10.10681 -0.02978 -0.01890 0.01632 525.78792 0.78573 -335.78158 -0.00618 0.00000 0.00000 0.00000 - C 2.86486 -0.12048 -0.29376 -0.02814 0.05974 0.00839 -1143.84099 -389.46032 327.26563 0.00671 0.00000 0.00000 0.00000 - C 5.68906 -0.07234 -0.46384 0.01092 -0.01893 0.00856 -509.37499 109.40388 50.42714 0.00312 0.00000 0.00000 0.00000 - C 3.55792 1.17187 -0.33340 0.01232 -0.04421 -0.01697 -140.45496 953.62344 1270.88144 -0.00994 0.00000 0.00000 0.00000 - C 4.98736 1.14820 -0.48346 -0.01896 0.00300 0.01480 -449.74780 -292.96859 -54.63080 0.00345 0.00000 0.00000 0.00000 - C 5.70123 0.11173 10.13714 -0.04377 -0.02450 0.01963 682.98504 269.40690 -587.26183 -0.01189 0.00000 0.00000 0.00000 - C -0.02002 0.07469 10.46157 -0.00328 0.00615 -0.01938 92.56526 160.64145 -115.15434 -0.01543 0.00000 0.00000 0.00000 - C 6.32785 1.34186 10.32794 0.04876 -0.00680 -0.01220 99.03014 -246.07205 1501.86209 0.01420 0.00000 0.00000 0.00000 - C 7.74740 1.32149 10.39698 0.04181 -0.01813 0.00769 784.50050 -514.01211 -209.99014 -0.01136 0.00000 0.00000 0.00000 - C 2.85649 2.36067 -0.31557 -0.03605 0.02961 0.00543 9.86492 -186.78606 83.72726 0.00031 0.00000 0.00000 0.00000 - C 5.68203 2.37326 -0.40520 0.01974 0.00296 -0.00712 696.47829 1307.85138 1227.65668 0.00419 0.00000 0.00000 0.00000 - C 3.51852 3.63238 -0.44376 0.06368 -0.06576 0.00553 29.07039 183.23552 -1210.41460 0.00837 0.00000 0.00000 0.00000 - C 4.99496 3.58357 -0.49616 -0.03080 0.03365 0.00615 -278.83272 649.86636 -959.80244 -0.01269 0.00000 0.00000 0.00000 - C 5.69172 2.57844 10.24887 -0.05288 -0.02584 -0.01738 -38.34350 138.33803 396.69289 0.01836 0.00000 0.00000 0.00000 - C 0.00613 2.52557 10.40357 -0.01275 0.00258 0.01300 700.45845 -408.88656 -306.15620 0.00556 0.00000 0.00000 0.00000 - C 6.36356 3.77539 10.25159 0.04669 0.02569 0.00294 -632.27817 697.76181 290.03027 -0.00372 0.00000 0.00000 0.00000 - C 7.81715 3.73281 10.38385 -0.01876 0.03490 0.00143 -117.54681 537.39893 -1071.85996 0.00564 0.00000 0.00000 0.00000 -32 -time= 335.000 (fs) Energy= -186.53265 (Hartree) Temperature= 421.763 (Given Temp.= 764.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.10237 -0.05630 -0.27313 0.00910 -0.03050 0.00521 -133.04584 176.35350 -731.23548 -0.01529 0.00000 0.00000 0.00000 - C 1.45498 -0.15843 -0.09016 -0.01667 0.06539 -0.01175 635.28135 -415.28664 279.34334 -0.00414 0.00000 0.00000 0.00000 - C 7.82817 1.16022 -0.16250 -0.01158 -0.01436 -0.00766 -414.57411 -214.30730 65.15482 0.00154 0.00000 0.00000 0.00000 - C 0.72738 1.12054 -0.10766 0.00252 -0.01221 0.00282 171.58504 -452.67445 -111.93716 -0.00593 0.00000 0.00000 0.00000 - C 1.42922 0.10964 10.33357 -0.03664 0.00794 0.01479 113.92102 247.76417 -609.33934 0.00230 0.00000 0.00000 0.00000 - C 4.24959 0.05156 10.13682 0.02415 0.02826 -0.01073 267.67919 -920.70333 -60.18533 0.00875 0.00000 0.00000 0.00000 - C 2.09178 1.36245 10.28982 0.05245 -0.03226 0.00422 371.62719 455.97959 -314.93308 0.00422 0.00000 0.00000 0.00000 - C 3.54611 1.28886 10.16604 -0.01751 0.01157 -0.00126 6.40622 -305.13253 699.36127 -0.00884 0.00000 0.00000 0.00000 - C 7.11234 2.39840 -0.26236 -0.00603 -0.03598 0.00477 -354.87266 -409.70774 -117.02537 0.01077 0.00000 0.00000 0.00000 - C 1.39776 2.35163 -0.16728 0.03519 0.00564 0.00327 -656.67737 -376.86297 -932.34760 -0.00561 0.00000 0.00000 0.00000 - C 7.81908 3.56419 -0.14902 -0.01281 0.07771 -0.00945 -128.19866 404.26265 157.79673 0.00141 0.00000 0.00000 0.00000 - C 0.70774 3.60760 -0.08358 0.00364 -0.05136 -0.00663 -361.88790 -1213.95275 -35.51524 0.01499 0.00000 0.00000 0.00000 - C 1.44597 2.57967 10.47178 -0.03361 -0.00689 -0.02730 531.07617 -376.63721 999.58209 0.00588 0.00000 0.00000 0.00000 - C 4.26080 2.50883 10.07896 0.00173 0.02418 0.02007 -145.51137 245.70526 11.73985 -0.00536 0.00000 0.00000 0.00000 - C 2.11451 3.80631 10.33111 0.04069 -0.00503 -0.01369 -80.71326 321.74489 254.12253 -0.00389 0.00000 0.00000 0.00000 - C 3.56818 3.76492 10.10416 -0.03589 -0.02034 0.01711 397.18512 -76.87857 -264.74116 -0.00335 0.00000 0.00000 0.00000 - C 2.85240 -0.12187 -0.29018 -0.00893 0.05742 0.00568 -1246.09759 -139.34981 357.91824 0.00701 0.00000 0.00000 0.00000 - C 5.68447 -0.07204 -0.46299 0.01234 -0.01466 0.00631 -458.55536 30.30923 85.02856 0.00641 0.00000 0.00000 0.00000 - C 3.55704 1.17947 -0.32154 0.00970 -0.05444 -0.01931 -88.17420 760.73467 1186.23947 -0.00807 0.00000 0.00000 0.00000 - C 4.98214 1.14543 -0.48339 -0.01138 0.01647 0.01806 -522.43064 -277.20765 6.86091 -0.00072 0.00000 0.00000 0.00000 - C 5.70619 0.11339 10.13214 -0.04897 -0.02325 0.02204 495.05566 165.54485 -499.67612 -0.00797 0.00000 0.00000 0.00000 - C -0.01924 0.07653 10.45963 -0.00013 0.00287 -0.02084 77.97169 184.03177 -193.46071 -0.01046 0.00000 0.00000 0.00000 - C 6.33083 1.33915 10.34228 0.04895 -0.00081 -0.01643 298.28323 -271.13442 1434.08750 0.00991 0.00000 0.00000 0.00000 - C 7.75687 1.31567 10.39522 0.03376 -0.01077 0.00930 947.12888 -582.48298 -175.92866 -0.00817 0.00000 0.00000 0.00000 - C 2.85511 2.36004 -0.31452 -0.03633 0.03475 0.00352 -138.44544 -62.89028 105.05192 0.00157 0.00000 0.00000 0.00000 - C 5.68972 2.38631 -0.39336 0.00425 -0.01185 -0.01285 769.43695 1304.66185 1183.99140 0.00141 0.00000 0.00000 0.00000 - C 3.52143 3.63149 -0.45549 0.05329 -0.05947 0.00894 290.44099 -89.21007 -1173.49340 0.00451 0.00000 0.00000 0.00000 - C 4.99093 3.59137 -0.50539 -0.02616 0.02749 0.00898 -402.16492 780.56489 -923.25568 -0.00985 0.00000 0.00000 0.00000 - C 5.68917 2.57875 10.25207 -0.04773 -0.02499 -0.01598 -255.24975 30.50197 320.61780 0.01512 0.00000 0.00000 0.00000 - C 0.01253 2.52163 10.40108 -0.01818 0.00998 0.01333 639.79060 -393.46425 -249.13477 0.00178 0.00000 0.00000 0.00000 - C 6.35923 3.78335 10.25458 0.05119 0.01525 0.00071 -432.96203 795.18080 298.72365 -0.00118 0.00000 0.00000 0.00000 - C 7.81522 3.73955 10.37332 -0.01419 0.02426 0.00480 -193.30818 674.54289 -1053.41100 0.00126 0.00000 0.00000 0.00000 -32 -time= 336.000 (fs) Energy= -186.53315 (Hartree) Temperature= 416.731 (Given Temp.= 763.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.10142 -0.05581 -0.28017 0.00715 -0.03127 0.00784 -94.49688 49.27637 -703.59256 -0.01414 0.00000 0.00000 0.00000 - C 1.46060 -0.15986 -0.08788 -0.03332 0.05565 -0.01066 561.22180 -142.54055 228.60099 -0.00207 0.00000 0.00000 0.00000 - C 7.82358 1.15751 -0.16217 -0.00626 -0.01381 -0.00825 -458.74655 -271.59895 33.04446 0.00091 0.00000 0.00000 0.00000 - C 0.72918 1.11555 -0.10865 -0.00245 -0.01210 0.00276 180.46292 -499.08792 -99.36732 -0.00767 0.00000 0.00000 0.00000 - C 1.42884 0.11243 10.32814 -0.03306 0.00627 0.01539 -37.93716 278.36407 -543.26264 0.00055 0.00000 0.00000 0.00000 - C 4.25324 0.04360 10.13578 0.02197 0.03840 -0.01054 364.79654 -796.54183 -103.86845 0.00767 0.00000 0.00000 0.00000 - C 2.09763 1.36565 10.28687 0.04886 -0.03806 0.00628 584.39111 319.29302 -294.88743 0.00729 0.00000 0.00000 0.00000 - C 3.54545 1.28631 10.17292 -0.01175 0.01150 -0.00389 -65.77694 -254.89769 688.23647 -0.01122 0.00000 0.00000 0.00000 - C 7.10857 2.39286 -0.26332 0.00220 -0.02305 0.00743 -376.70295 -554.34074 -96.40494 0.01276 0.00000 0.00000 0.00000 - C 1.39269 2.34813 -0.17639 0.03782 0.00297 0.00581 -506.26811 -350.45605 -910.96179 -0.00273 0.00000 0.00000 0.00000 - C 7.81729 3.57139 -0.14785 -0.01467 0.06402 -0.01145 -179.88120 720.75232 117.55322 -0.00045 0.00000 0.00000 0.00000 - C 0.70431 3.59345 -0.08421 0.00726 -0.03333 -0.00735 -343.84465 -1415.09382 -62.52091 0.01269 0.00000 0.00000 0.00000 - C 1.44985 2.57565 10.48056 -0.03385 0.00151 -0.02983 388.17496 -401.78726 878.69156 0.00631 0.00000 0.00000 0.00000 - C 4.25943 2.51226 10.07990 0.00279 0.01559 0.02082 -137.18601 343.15693 94.24018 -0.00337 0.00000 0.00000 0.00000 - C 2.11538 3.80929 10.33307 0.03965 -0.00771 -0.01375 87.47941 298.30523 195.60410 -0.00626 0.00000 0.00000 0.00000 - C 3.57064 3.76332 10.10224 -0.03957 -0.01931 0.01758 246.01560 -159.97751 -192.07524 -0.00046 0.00000 0.00000 0.00000 - C 2.83967 -0.12089 -0.28640 0.01305 0.05047 0.00202 -1272.28907 98.24698 378.25687 0.00713 0.00000 0.00000 0.00000 - C 5.68043 -0.07234 -0.46189 0.01286 -0.00906 0.00408 -403.89059 -30.30755 110.29610 0.00901 0.00000 0.00000 0.00000 - C 3.55656 1.18477 -0.31058 0.00532 -0.06020 -0.02120 -47.53742 530.13424 1096.64480 -0.00611 0.00000 0.00000 0.00000 - C 4.97649 1.14336 -0.48258 -0.00339 0.02685 0.02090 -564.86806 -207.06753 81.13487 -0.00446 0.00000 0.00000 0.00000 - C 5.70908 0.11407 10.12810 -0.05070 -0.01990 0.02433 289.22022 68.40666 -404.68582 -0.00361 0.00000 0.00000 0.00000 - C -0.01847 0.07847 10.45686 0.00343 -0.00072 -0.02184 76.73246 194.29601 -277.61232 -0.00494 0.00000 0.00000 0.00000 - C 6.33580 1.33643 10.35582 0.04619 0.00406 -0.02081 497.26555 -272.17766 1354.25843 0.00485 0.00000 0.00000 0.00000 - C 7.76765 1.30945 10.39386 0.02445 -0.00234 0.01062 1078.05605 -621.85957 -136.16296 -0.00445 0.00000 0.00000 0.00000 - C 2.85224 2.36085 -0.31334 -0.03327 0.03626 0.00142 -286.86943 80.69005 118.64999 0.00266 0.00000 0.00000 0.00000 - C 5.69752 2.39876 -0.38215 -0.01151 -0.02415 -0.01834 780.37957 1244.80575 1121.00456 -0.00112 0.00000 0.00000 0.00000 - C 3.52650 3.62816 -0.46676 0.03861 -0.04822 0.01295 507.33569 -333.30901 -1126.74680 0.00012 0.00000 0.00000 0.00000 - C 4.98587 3.60025 -0.51418 -0.01930 0.01902 0.01187 -506.47615 887.09827 -878.44538 -0.00654 0.00000 0.00000 0.00000 - C 5.68468 2.57802 10.25459 -0.03866 -0.02232 -0.01411 -449.59543 -72.65807 252.10359 0.01134 0.00000 0.00000 0.00000 - C 0.01812 2.51814 10.39916 -0.02250 0.01665 0.01337 559.48740 -349.02037 -192.13514 -0.00187 0.00000 0.00000 0.00000 - C 6.35705 3.79186 10.25757 0.05203 0.00289 -0.00152 -218.54935 851.20249 299.12270 0.00115 0.00000 0.00000 0.00000 - C 7.81272 3.74724 10.36307 -0.00927 0.01347 0.00804 -250.10331 768.69369 -1024.71318 -0.00294 0.00000 0.00000 0.00000 -32 -time= 337.000 (fs) Energy= -186.53313 (Hartree) Temperature= 414.821 (Given Temp.= 762.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.10078 -0.05661 -0.28685 0.00463 -0.03038 0.01016 -64.53703 -79.94619 -667.60414 -0.01215 0.00000 0.00000 0.00000 - C 1.46480 -0.15898 -0.08604 -0.04877 0.04389 -0.00954 420.90134 87.67450 183.46017 0.00029 0.00000 0.00000 0.00000 - C 7.81876 1.15424 -0.16218 -0.00058 -0.01285 -0.00861 -482.17483 -327.14014 -1.15579 0.00013 0.00000 0.00000 0.00000 - C 0.73087 1.11008 -0.10953 -0.00749 -0.01068 0.00252 169.40707 -546.39945 -87.47393 -0.00926 0.00000 0.00000 0.00000 - C 1.42710 0.11546 10.32337 -0.02692 0.00338 0.01556 -174.08760 302.75267 -476.97347 -0.00146 0.00000 0.00000 0.00000 - C 4.25777 0.03726 10.13431 0.01736 0.04563 -0.01002 453.47641 -634.06891 -146.77256 0.00627 0.00000 0.00000 0.00000 - C 2.10546 1.36725 10.28419 0.04151 -0.04133 0.00852 782.81632 160.69339 -267.46362 0.01017 0.00000 0.00000 0.00000 - C 3.54431 1.28425 10.17961 -0.00450 0.01119 -0.00649 -113.90842 -206.16320 668.63733 -0.01289 0.00000 0.00000 0.00000 - C 7.10492 2.38640 -0.26397 0.01017 -0.00902 0.00972 -365.68761 -646.53898 -65.27203 0.01396 0.00000 0.00000 0.00000 - C 1.38922 2.34477 -0.18521 0.03868 -0.00031 0.00827 -347.67316 -336.38606 -882.26238 0.00049 0.00000 0.00000 0.00000 - C 7.81489 3.58120 -0.14715 -0.01522 0.04642 -0.01321 -239.45108 980.99415 69.74267 -0.00230 0.00000 0.00000 0.00000 - C 0.70118 3.57800 -0.08513 0.00967 -0.01314 -0.00790 -312.14400 -1545.21272 -92.51358 0.00991 0.00000 0.00000 0.00000 - C 1.45232 2.57171 10.48807 -0.03182 0.00870 -0.03227 246.53999 -393.46442 751.10814 0.00585 0.00000 0.00000 0.00000 - C 4.25818 2.51632 10.08170 0.00272 0.00641 0.02129 -124.99741 405.67719 179.59647 -0.00100 0.00000 0.00000 0.00000 - C 2.11789 3.81194 10.33445 0.03551 -0.01012 -0.01337 250.53150 264.97094 137.90498 -0.00823 0.00000 0.00000 0.00000 - C 3.57145 3.76093 10.10105 -0.04049 -0.01567 0.01775 81.55724 -238.79703 -118.59270 0.00222 0.00000 0.00000 0.00000 - C 2.82756 -0.11783 -0.28256 0.03553 0.04078 -0.00210 -1211.87849 305.86555 384.63740 0.00705 0.00000 0.00000 0.00000 - C 5.67695 -0.07302 -0.46062 0.01255 -0.00242 0.00196 -348.78818 -67.51601 126.56765 0.01076 0.00000 0.00000 0.00000 - C 3.55631 1.18757 -0.30054 -0.00055 -0.06129 -0.02267 -25.37828 279.13701 1003.52937 -0.00436 0.00000 0.00000 0.00000 - C 4.97073 1.14241 -0.48091 0.00457 0.03388 0.02325 -575.91775 -95.26824 166.91930 -0.00759 0.00000 0.00000 0.00000 - C 5.70986 0.11393 10.12507 -0.04883 -0.01492 0.02654 78.62221 -14.00615 -302.24320 0.00090 0.00000 0.00000 0.00000 - C -0.01756 0.08037 10.45320 0.00719 -0.00448 -0.02238 90.48533 190.31991 -366.21898 0.00079 0.00000 0.00000 0.00000 - C 6.34265 1.33389 10.36843 0.04066 0.00758 -0.02525 685.15396 -254.01248 1261.42480 -0.00077 0.00000 0.00000 0.00000 - C 7.77938 1.30317 10.39294 0.01425 0.00688 0.01163 1173.28077 -628.26712 -91.65877 -0.00043 0.00000 0.00000 0.00000 - C 2.84801 2.36314 -0.31210 -0.02714 0.03392 -0.00068 -422.60342 229.78977 123.89315 0.00335 0.00000 0.00000 0.00000 - C 5.70481 2.41014 -0.37175 -0.02650 -0.03365 -0.02336 728.85415 1138.75333 1039.56051 -0.00327 0.00000 0.00000 0.00000 - C 3.53314 3.62285 -0.47744 0.02105 -0.03396 0.01728 663.90542 -530.44956 -1067.50625 -0.00414 0.00000 0.00000 0.00000 - C 4.98004 3.60985 -0.52243 -0.01056 0.00887 0.01475 -583.45921 960.91233 -824.93037 -0.00289 0.00000 0.00000 0.00000 - C 5.67861 2.57638 10.25652 -0.02645 -0.01832 -0.01185 -606.71026 -164.32534 192.62493 0.00729 0.00000 0.00000 0.00000 - C 0.02276 2.51536 10.39780 -0.02545 0.02221 0.01316 463.77590 -278.53272 -136.00591 -0.00517 0.00000 0.00000 0.00000 - C 6.35702 3.80045 10.26048 0.04947 -0.01027 -0.00376 -2.84809 858.69021 291.28789 0.00323 0.00000 0.00000 0.00000 - C 7.80985 3.75544 10.35321 -0.00424 0.00303 0.01108 -287.06276 820.26378 -986.24708 -0.00677 0.00000 0.00000 0.00000 -32 -time= 338.000 (fs) Energy= -186.53174 (Hartree) Temperature= 409.148 (Given Temp.= 761.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.10032 -0.05866 -0.29309 0.00153 -0.02760 0.01206 -45.30319 -205.26645 -624.38024 -0.00943 0.00000 0.00000 0.00000 - C 1.46699 -0.15629 -0.08460 -0.06093 0.03116 -0.00861 218.65806 268.81749 143.70888 0.00263 0.00000 0.00000 0.00000 - C 7.81392 1.15044 -0.16255 0.00507 -0.01142 -0.00873 -483.66194 -379.62767 -36.70513 -0.00088 0.00000 0.00000 0.00000 - C 0.73226 1.10419 -0.11029 -0.01241 -0.00798 0.00216 138.16641 -589.49434 -76.89635 -0.01051 0.00000 0.00000 0.00000 - C 1.42425 0.11862 10.31925 -0.01863 -0.00044 0.01537 -284.97198 316.17498 -411.82008 -0.00357 0.00000 0.00000 0.00000 - C 4.26301 0.03281 10.13243 0.01051 0.04954 -0.00922 524.34621 -444.38385 -187.87776 0.00464 0.00000 0.00000 0.00000 - C 2.11498 1.36715 10.28187 0.03061 -0.04180 0.01098 952.81757 -10.31550 -231.78548 0.01268 0.00000 0.00000 0.00000 - C 3.54299 1.28265 10.18602 0.00384 0.01062 -0.00900 -132.29092 -159.55590 640.57133 -0.01364 0.00000 0.00000 0.00000 - C 7.10169 2.37957 -0.26422 0.01681 0.00477 0.01152 -323.00665 -682.60854 -24.98594 0.01432 0.00000 0.00000 0.00000 - C 1.38734 2.34140 -0.19368 0.03779 -0.00383 0.01053 -187.25051 -337.02683 -846.45942 0.00369 0.00000 0.00000 0.00000 - C 7.81187 3.59291 -0.14700 -0.01387 0.02615 -0.01456 -301.86525 1170.91407 15.06747 -0.00386 0.00000 0.00000 0.00000 - C 0.69847 3.56204 -0.08638 0.01044 0.00768 -0.00829 -271.61238 -1596.60612 -124.99111 0.00693 0.00000 0.00000 0.00000 - C 1.45347 2.56815 10.49424 -0.02772 0.01415 -0.03463 114.62609 -356.79637 616.43687 0.00451 0.00000 0.00000 0.00000 - C 4.25704 2.52063 10.08437 0.00171 -0.00267 0.02148 -113.53248 431.38935 267.21866 0.00156 0.00000 0.00000 0.00000 - C 2.12186 3.81417 10.33527 0.02868 -0.01216 -0.01263 396.74815 222.66757 82.41415 -0.00963 0.00000 0.00000 0.00000 - C 3.57059 3.75790 10.10060 -0.03855 -0.00969 0.01758 -85.84969 -303.07682 -45.04059 0.00447 0.00000 0.00000 0.00000 - C 2.81693 -0.11309 -0.27880 0.05577 0.02998 -0.00621 -1062.86621 473.75504 375.24914 0.00670 0.00000 0.00000 0.00000 - C 5.67398 -0.07379 -0.45928 0.01158 0.00477 0.00006 -296.30148 -77.36938 134.43380 0.01160 0.00000 0.00000 0.00000 - C 3.55603 1.18782 -0.29146 -0.00727 -0.05806 -0.02379 -27.58960 25.47037 908.02772 -0.00295 0.00000 0.00000 0.00000 - C 4.96517 1.14286 -0.47828 0.01201 0.03756 0.02499 -555.98811 44.86539 262.64765 -0.01004 0.00000 0.00000 0.00000 - C 5.70863 0.11318 10.12315 -0.04345 -0.00900 0.02868 -123.23476 -75.60641 -192.04470 0.00531 0.00000 0.00000 0.00000 - C -0.01636 0.08209 10.44862 0.01086 -0.00818 -0.02245 120.03018 171.46849 -457.98846 0.00641 0.00000 0.00000 0.00000 - C 6.35117 1.33166 10.37998 0.03275 0.00978 -0.02971 851.82625 -222.24042 1154.77833 -0.00661 0.00000 0.00000 0.00000 - C 7.79168 1.29718 10.39251 0.00364 0.01633 0.01234 1229.94724 -598.69019 -43.42785 0.00363 0.00000 0.00000 0.00000 - C 2.84267 2.36684 -0.31089 -0.01857 0.02799 -0.00264 -533.92688 369.46223 120.86766 0.00357 0.00000 0.00000 0.00000 - C 5.71099 2.42012 -0.36234 -0.03961 -0.04045 -0.02772 618.04489 997.64562 941.12309 -0.00504 0.00000 0.00000 0.00000 - C 3.54064 3.61615 -0.48738 0.00222 -0.01861 0.02157 749.63326 -669.75035 -994.16294 -0.00768 0.00000 0.00000 0.00000 - C 4.97378 3.61981 -0.53005 -0.00060 -0.00210 0.01751 -625.98484 995.78987 -762.46063 0.00093 0.00000 0.00000 0.00000 - C 5.67146 2.57398 10.25795 -0.01199 -0.01366 -0.00930 -714.83683 -239.70373 143.33569 0.00324 0.00000 0.00000 0.00000 - C 0.02634 2.51350 10.39698 -0.02696 0.02653 0.01271 357.78552 -186.24859 -81.39715 -0.00796 0.00000 0.00000 0.00000 - C 6.35903 3.80859 10.26323 0.04385 -0.02278 -0.00595 201.50879 814.69531 275.20349 0.00501 0.00000 0.00000 0.00000 - C 7.80681 3.76376 10.34382 0.00081 -0.00663 0.01387 -304.06489 831.25166 -938.66009 -0.01003 0.00000 0.00000 0.00000 -32 -time= 339.000 (fs) Energy= -186.52861 (Hartree) Temperature= 395.513 (Given Temp.= 760.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.09993 -0.06186 -0.29884 -0.00210 -0.02286 0.01353 -39.03689 -319.78150 -575.43425 -0.00611 0.00000 0.00000 0.00000 - C 1.46666 -0.15231 -0.08352 -0.06786 0.01819 -0.00807 -33.10727 398.15933 108.32602 0.00454 0.00000 0.00000 0.00000 - C 7.80929 1.14617 -0.16327 0.01030 -0.00949 -0.00868 -463.43311 -427.45389 -72.89634 -0.00217 0.00000 0.00000 0.00000 - C 0.73313 1.09795 -0.11098 -0.01702 -0.00416 0.00166 87.05694 -623.41870 -68.08317 -0.01115 0.00000 0.00000 0.00000 - C 1.42062 0.12177 10.31576 -0.00867 -0.00498 0.01484 -362.50468 314.86174 -348.87178 -0.00561 0.00000 0.00000 0.00000 - C 4.26870 0.03041 10.13017 0.00182 0.05019 -0.00815 568.65609 -240.06420 -226.33088 0.00287 0.00000 0.00000 0.00000 - C 2.12579 1.36532 10.28001 0.01668 -0.03954 0.01355 1080.95807 -183.27469 -186.70416 0.01464 0.00000 0.00000 0.00000 - C 3.54182 1.28149 10.19206 0.01285 0.00988 -0.01130 -116.58769 -115.84518 604.31480 -0.01336 0.00000 0.00000 0.00000 - C 7.09915 2.37293 -0.26400 0.02127 0.01720 0.01271 -253.95552 -663.91759 22.62857 0.01380 0.00000 0.00000 0.00000 - C 1.38703 2.33786 -0.20172 0.03521 -0.00702 0.01260 -31.17050 -353.38190 -804.16897 0.00656 0.00000 0.00000 0.00000 - C 7.80828 3.60572 -0.14745 -0.01052 0.00437 -0.01538 -359.71103 1280.91764 -45.16471 -0.00481 0.00000 0.00000 0.00000 - C 0.69618 3.54636 -0.08798 0.00954 0.02774 -0.00851 -228.83337 -1567.28194 -159.45975 0.00394 0.00000 0.00000 0.00000 - C 1.45347 2.56516 10.49898 -0.02186 0.01754 -0.03687 0.12943 -298.78623 474.11190 0.00240 0.00000 0.00000 0.00000 - C 4.25597 2.52484 10.08794 -0.00007 -0.01100 0.02142 -106.63715 421.00770 356.53288 0.00408 0.00000 0.00000 0.00000 - C 2.12702 3.81590 10.33557 0.01970 -0.01376 -0.01159 516.04839 172.69825 30.30356 -0.01034 0.00000 0.00000 0.00000 - C 3.56814 3.75446 10.10088 -0.03382 -0.00197 0.01709 -245.45918 -343.63089 27.63502 0.00615 0.00000 0.00000 0.00000 - C 2.80859 -0.10711 -0.27530 0.07103 0.01910 -0.00975 -833.71571 598.52012 350.14940 0.00599 0.00000 0.00000 0.00000 - C 5.67149 -0.07437 -0.45793 0.01013 0.01191 -0.00159 -248.84791 -57.73873 134.87773 0.01157 0.00000 0.00000 0.00000 - C 3.55546 1.18567 -0.28335 -0.01393 -0.05119 -0.02462 -57.70974 -214.71449 810.99254 -0.00184 0.00000 0.00000 0.00000 - C 4.96010 1.14486 -0.47462 0.01856 0.03824 0.02611 -507.13725 200.34214 366.45036 -0.01179 0.00000 0.00000 0.00000 - C 5.70560 0.11205 10.12242 -0.03480 -0.00298 0.03069 -303.18039 -112.95457 -73.66301 0.00934 0.00000 0.00000 0.00000 - C -0.01471 0.08347 10.44310 0.01407 -0.01146 -0.02205 165.14691 137.87445 -551.58180 0.01161 0.00000 0.00000 0.00000 - C 6.36106 1.32984 10.39032 0.02298 0.01074 -0.03398 988.65111 -182.11112 1033.61171 -0.01231 0.00000 0.00000 0.00000 - C 7.80415 1.29186 10.39258 -0.00688 0.02548 0.01270 1246.91447 -532.02367 7.58867 0.00745 0.00000 0.00000 0.00000 - C 2.83656 2.37170 -0.30979 -0.00844 0.01927 -0.00431 -611.56707 485.84677 110.13769 0.00338 0.00000 0.00000 0.00000 - C 5.71554 2.42844 -0.35406 -0.04981 -0.04485 -0.03125 455.11435 831.82394 827.86758 -0.00651 0.00000 0.00000 0.00000 - C 3.54824 3.60868 -0.49644 -0.01633 -0.00349 0.02553 759.97167 -747.77293 -906.44682 -0.01015 0.00000 0.00000 0.00000 - C 4.96748 3.62970 -0.53696 0.00989 -0.01306 0.02000 -629.43736 988.63381 -691.19028 0.00476 0.00000 0.00000 0.00000 - C 5.66381 2.57102 10.25900 0.00367 -0.00885 -0.00658 -765.51793 -296.60332 105.07329 -0.00061 0.00000 0.00000 0.00000 - C 0.02881 2.51273 10.39670 -0.02710 0.02950 0.01210 246.80527 -76.74471 -28.91981 -0.01015 0.00000 0.00000 0.00000 - C 6.36287 3.81581 10.26574 0.03561 -0.03360 -0.00808 383.27774 721.70084 251.01608 0.00642 0.00000 0.00000 0.00000 - C 7.80379 3.77181 10.33500 0.00581 -0.01525 0.01637 -301.18067 805.11354 -882.70208 -0.01258 0.00000 0.00000 0.00000 -32 -time= 340.000 (fs) Energy= -186.52397 (Hartree) Temperature= 373.391 (Given Temp.= 759.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.09946 -0.06602 -0.30407 -0.00610 -0.01616 0.01453 -47.91509 -416.12062 -522.30022 -0.00237 0.00000 0.00000 0.00000 - C 1.46351 -0.14755 -0.08277 -0.06824 0.00550 -0.00810 -314.54290 475.58641 75.42030 0.00574 0.00000 0.00000 0.00000 - C 7.80505 1.14148 -0.16437 0.01468 -0.00690 -0.00846 -423.06987 -468.94657 -109.27013 -0.00370 0.00000 0.00000 0.00000 - C 0.73330 1.09152 -0.11159 -0.02119 0.00066 0.00104 16.97068 -643.78597 -61.55962 -0.01091 0.00000 0.00000 0.00000 - C 1.41662 0.12472 10.31287 0.00228 -0.00980 0.01401 -400.25744 295.81959 -289.14685 -0.00739 0.00000 0.00000 0.00000 - C 4.27449 0.03008 10.12756 -0.00807 0.04792 -0.00681 579.07195 -33.23820 -261.28471 0.00107 0.00000 0.00000 0.00000 - C 2.13735 1.36184 10.27869 0.00062 -0.03491 0.01607 1155.57673 -348.08559 -131.51099 0.01592 0.00000 0.00000 0.00000 - C 3.54118 1.28074 10.19766 0.02181 0.00898 -0.01329 -63.89061 -75.46383 560.53702 -0.01204 0.00000 0.00000 0.00000 - C 7.09748 2.36697 -0.26324 0.02305 0.02749 0.01323 -167.06224 -595.95196 75.40667 0.01238 0.00000 0.00000 0.00000 - C 1.38818 2.33402 -0.20928 0.03089 -0.00932 0.01448 114.61770 -384.25994 -756.05034 0.00881 0.00000 0.00000 0.00000 - C 7.80422 3.61878 -0.14854 -0.00536 -0.01784 -0.01565 -405.13904 1305.55521 -109.17018 -0.00494 0.00000 0.00000 0.00000 - C 0.69428 3.53176 -0.08994 0.00744 0.04583 -0.00864 -190.45695 -1460.23081 -195.57704 0.00106 0.00000 0.00000 0.00000 - C 1.45256 2.56288 10.50222 -0.01485 0.01894 -0.03885 -90.46929 -227.57632 323.67898 -0.00033 0.00000 0.00000 0.00000 - C 4.25490 2.52862 10.09241 -0.00214 -0.01798 0.02109 -107.46730 377.55840 447.11766 0.00633 0.00000 0.00000 0.00000 - C 2.13302 3.81706 10.33540 0.00910 -0.01489 -0.01036 600.31177 116.57468 -17.61060 -0.01028 0.00000 0.00000 0.00000 - C 3.56427 3.75093 10.10186 -0.02664 0.00658 0.01629 -386.88827 -353.51135 98.60923 0.00720 0.00000 0.00000 0.00000 - C 2.80315 -0.10030 -0.27219 0.07929 0.00855 -0.01233 -543.50605 680.73869 311.48316 0.00480 0.00000 0.00000 0.00000 - C 5.66941 -0.07446 -0.45664 0.00840 0.01841 -0.00291 -208.11361 -8.65725 128.96125 0.01078 0.00000 0.00000 0.00000 - C 3.55430 1.18139 -0.27622 -0.01948 -0.04154 -0.02525 -115.72493 -427.98193 713.02456 -0.00089 0.00000 0.00000 0.00000 - C 4.95577 1.14846 -0.46985 0.02376 0.03638 0.02657 -432.75546 359.87295 476.52741 -0.01286 0.00000 0.00000 0.00000 - C 5.70111 0.11079 10.12295 -0.02329 0.00235 0.03239 -448.94794 -125.83973 53.13932 0.01279 0.00000 0.00000 0.00000 - C -0.01247 0.08438 10.43664 0.01640 -0.01391 -0.02121 224.30583 91.09311 -645.79322 0.01611 0.00000 0.00000 0.00000 - C 6.37195 1.32846 10.39930 0.01202 0.01072 -0.03782 1088.92097 -138.47967 898.00221 -0.01750 0.00000 0.00000 0.00000 - C 7.81640 1.28757 10.39318 -0.01670 0.03357 0.01271 1224.74631 -429.07231 60.25397 0.01079 0.00000 0.00000 0.00000 - C 2.83006 2.37738 -0.30886 0.00221 0.00869 -0.00567 -649.65785 568.21803 92.81945 0.00294 0.00000 0.00000 0.00000 - C 5.71805 2.43494 -0.34704 -0.05632 -0.04721 -0.03388 250.97575 650.16455 702.53710 -0.00770 0.00000 0.00000 0.00000 - C 3.55520 3.60102 -0.50449 -0.03304 0.01046 0.02896 696.15389 -766.01909 -805.23972 -0.01148 0.00000 0.00000 0.00000 - C 4.96157 3.63909 -0.54308 0.01988 -0.02314 0.02217 -591.60635 939.54281 -611.81435 0.00835 0.00000 0.00000 0.00000 - C 5.65626 2.56767 10.25979 0.01941 -0.00430 -0.00382 -754.17604 -334.77478 78.32418 -0.00407 0.00000 0.00000 0.00000 - C 0.03016 2.51318 10.39691 -0.02589 0.03116 0.01130 135.75231 45.17825 21.05779 -0.01173 0.00000 0.00000 0.00000 - C 6.36819 3.82167 10.26793 0.02520 -0.04185 -0.01012 532.84419 586.08940 218.78652 0.00741 0.00000 0.00000 0.00000 - C 7.80101 3.77927 10.32680 0.01077 -0.02265 0.01851 -278.60084 746.00382 -819.35880 -0.01429 0.00000 0.00000 0.00000 -32 -time= 341.000 (fs) Energy= -186.51850 (Hartree) Temperature= 345.707 (Given Temp.= 758.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.09872 -0.07089 -0.30873 -0.01023 -0.00781 0.01508 -73.66897 -486.85604 -466.57649 0.00155 0.00000 0.00000 0.00000 - C 1.45751 -0.14253 -0.08234 -0.06174 -0.00659 -0.00875 -600.67774 502.65129 42.43503 0.00610 0.00000 0.00000 0.00000 - C 7.80140 1.13646 -0.16582 0.01783 -0.00369 -0.00812 -365.81097 -501.72325 -145.39603 -0.00536 0.00000 0.00000 0.00000 - C 0.73259 1.08505 -0.11217 -0.02468 0.00626 0.00028 -70.88307 -646.67395 -57.81621 -0.00960 0.00000 0.00000 0.00000 - C 1.41267 0.12730 10.31053 0.01354 -0.01462 0.01294 -394.30553 257.74640 -233.53054 -0.00872 0.00000 0.00000 0.00000 - C 4.28000 0.03174 10.12464 -0.01828 0.04325 -0.00523 550.67735 165.50059 -291.87966 -0.00062 0.00000 0.00000 0.00000 - C 2.14903 1.35688 10.27803 -0.01634 -0.02839 0.01842 1168.32209 -496.10940 -65.95984 0.01640 0.00000 0.00000 0.00000 - C 3.54144 1.28035 10.20277 0.02991 0.00805 -0.01492 26.11975 -38.79842 510.27121 -0.00975 0.00000 0.00000 0.00000 - C 7.09675 2.36210 -0.26193 0.02205 0.03513 0.01312 -72.81426 -487.02620 130.99342 0.01012 0.00000 0.00000 0.00000 - C 1.39062 2.32976 -0.21631 0.02491 -0.01019 0.01623 243.93609 -426.31082 -702.62339 0.01022 0.00000 0.00000 0.00000 - C 7.79991 3.63121 -0.15029 0.00100 -0.03949 -0.01534 -430.96394 1242.98498 -175.14850 -0.00418 0.00000 0.00000 0.00000 - C 0.69266 3.51893 -0.09227 0.00481 0.06101 -0.00873 -161.24097 -1282.74141 -233.20057 -0.00164 0.00000 0.00000 0.00000 - C 1.45103 2.56137 10.50387 -0.00728 0.01863 -0.04038 -152.91039 -150.90247 165.17171 -0.00348 0.00000 0.00000 0.00000 - C 4.25373 2.53168 10.09779 -0.00412 -0.02310 0.02054 -117.28733 306.25983 538.62554 0.00808 0.00000 0.00000 0.00000 - C 2.13945 3.81762 10.33479 -0.00242 -0.01562 -0.00899 643.42045 55.80604 -60.80656 -0.00942 0.00000 0.00000 0.00000 - C 3.55926 3.74763 10.10353 -0.01738 0.01486 0.01519 -500.91619 -329.25999 167.08721 0.00762 0.00000 0.00000 0.00000 - C 2.80096 -0.09308 -0.26956 0.07956 -0.00164 -0.01385 -219.00386 722.26025 263.01674 0.00313 0.00000 0.00000 0.00000 - C 5.66766 -0.07378 -0.45546 0.00648 0.02371 -0.00385 -175.06798 67.72299 118.00674 0.00944 0.00000 0.00000 0.00000 - C 3.55232 1.17535 -0.27008 -0.02287 -0.02989 -0.02573 -197.60970 -604.21439 614.40924 0.00003 0.00000 0.00000 0.00000 - C 4.95239 1.15360 -0.46394 0.02716 0.03243 0.02639 -337.88451 514.15963 591.04311 -0.01329 0.00000 0.00000 0.00000 - C 5.69561 0.10962 10.12483 -0.00967 0.00641 0.03372 -549.60755 -117.17450 188.10153 0.01547 0.00000 0.00000 0.00000 - C -0.00952 0.08472 10.42925 0.01747 -0.01506 -0.01997 294.39365 34.14604 -739.59737 0.01968 0.00000 0.00000 0.00000 - C 6.38343 1.32751 10.40679 0.00049 0.00999 -0.04102 1148.44070 -95.15033 748.82613 -0.02187 0.00000 0.00000 0.00000 - C 7.82806 1.28463 10.39432 -0.02532 0.03985 0.01238 1166.19340 -293.40633 113.53140 0.01345 0.00000 0.00000 0.00000 - C 2.82360 2.38347 -0.30816 0.01248 -0.00274 -0.00665 -646.17923 609.31733 70.05128 0.00247 0.00000 0.00000 0.00000 - C 5.71825 2.43954 -0.34136 -0.05863 -0.04772 -0.03551 19.31660 459.85933 568.02031 -0.00860 0.00000 0.00000 0.00000 - C 3.56085 3.59372 -0.51141 -0.04663 0.02284 0.03168 565.09835 -729.31736 -692.10302 -0.01184 0.00000 0.00000 0.00000 - C 4.95642 3.64761 -0.54833 0.02838 -0.03171 0.02398 -514.25432 851.74643 -525.17566 0.01144 0.00000 0.00000 0.00000 - C 5.64946 2.56411 10.26042 0.03417 -0.00021 -0.00120 -680.18870 -355.53893 63.13845 -0.00705 0.00000 0.00000 0.00000 - C 0.03046 2.51493 10.39759 -0.02350 0.03156 0.01036 29.43984 175.00372 68.14836 -0.01268 0.00000 0.00000 0.00000 - C 6.37462 3.82584 10.26972 0.01328 -0.04707 -0.01192 642.21640 417.49760 178.65197 0.00798 0.00000 0.00000 0.00000 - C 7.79865 3.78585 10.31931 0.01552 -0.02861 0.02023 -236.29944 658.54131 -749.71554 -0.01510 0.00000 0.00000 0.00000 -32 -time= 342.000 (fs) Energy= -186.51317 (Hartree) Temperature= 317.767 (Given Temp.= 757.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.09755 -0.07614 -0.31283 -0.01413 0.00157 0.01524 -117.18756 -525.58190 -409.84485 0.00538 0.00000 0.00000 0.00000 - C 1.44886 -0.13771 -0.08228 -0.04911 -0.01774 -0.00988 -865.24727 481.70059 6.52556 0.00565 0.00000 0.00000 0.00000 - C 7.79843 1.13122 -0.16763 0.01945 0.00019 -0.00769 -296.30595 -523.49280 -181.08214 -0.00699 0.00000 0.00000 0.00000 - C 0.73084 1.07876 -0.11274 -0.02724 0.01236 -0.00057 -174.48641 -628.87150 -57.45818 -0.00717 0.00000 0.00000 0.00000 - C 1.40924 0.12930 10.30871 0.02429 -0.01908 0.01172 -343.02101 200.22461 -182.72102 -0.00942 0.00000 0.00000 0.00000 - C 4.28482 0.03521 10.12147 -0.02777 0.03687 -0.00340 481.68807 347.62169 -317.41844 -0.00210 0.00000 0.00000 0.00000 - C 2.16019 1.35067 10.27813 -0.03264 -0.02061 0.02030 1115.28312 -620.56280 9.77176 0.01599 0.00000 0.00000 0.00000 - C 3.54295 1.28029 10.20731 0.03602 0.00721 -0.01608 150.90643 -5.78405 454.66356 -0.00663 0.00000 0.00000 0.00000 - C 7.09693 2.35863 -0.26006 0.01854 0.03983 0.01243 17.99933 -347.06862 187.20316 0.00710 0.00000 0.00000 0.00000 - C 1.39412 2.32501 -0.22275 0.01733 -0.00927 0.01788 350.70025 -474.14754 -644.13636 0.01067 0.00000 0.00000 0.00000 - C 7.79559 3.64215 -0.15271 0.00776 -0.05941 -0.01460 -432.32882 1094.61368 -241.28446 -0.00256 0.00000 0.00000 0.00000 - C 0.69123 3.50848 -0.09499 0.00238 0.07241 -0.00880 -143.28154 -1045.30771 -272.56095 -0.00410 0.00000 0.00000 0.00000 - C 1.44918 2.56062 10.50386 0.00014 0.01692 -0.04134 -185.16290 -75.28982 -0.78430 -0.00684 0.00000 0.00000 0.00000 - C 4.25237 2.53382 10.10410 -0.00540 -0.02594 0.01974 -135.92662 214.07044 630.95659 0.00918 0.00000 0.00000 0.00000 - C 2.14587 3.81754 10.33380 -0.01415 -0.01598 -0.00758 641.61670 -8.46823 -99.03554 -0.00778 0.00000 0.00000 0.00000 - C 3.55346 3.74492 10.10586 -0.00667 0.02204 0.01382 -579.65215 -271.61383 232.38221 0.00744 0.00000 0.00000 0.00000 - C 2.80206 -0.08583 -0.26747 0.07210 -0.01168 -0.01434 109.23033 724.71319 208.72286 0.00111 0.00000 0.00000 0.00000 - C 5.66616 -0.07211 -0.45442 0.00457 0.02736 -0.00442 -150.33692 167.26160 103.43282 0.00774 0.00000 0.00000 0.00000 - C 3.54937 1.16799 -0.26493 -0.02334 -0.01686 -0.02608 -295.29505 -736.31731 515.16814 0.00105 0.00000 0.00000 0.00000 - C 4.95010 1.16016 -0.45686 0.02842 0.02673 0.02553 -229.18032 655.72602 708.35939 -0.01311 0.00000 0.00000 0.00000 - C 5.68965 0.10870 10.12814 0.00509 0.00883 0.03447 -596.88084 -91.98419 330.77425 0.01724 0.00000 0.00000 0.00000 - C -0.00582 0.08444 10.42093 0.01706 -0.01444 -0.01836 370.86965 -28.07346 -832.20830 0.02211 0.00000 0.00000 0.00000 - C 6.39508 1.32696 10.41266 -0.01091 0.00881 -0.04337 1165.20422 -54.77038 587.67542 -0.02509 0.00000 0.00000 0.00000 - C 7.83882 1.28332 10.39598 -0.03223 0.04367 0.01174 1075.78622 -131.31021 166.44096 0.01528 0.00000 0.00000 0.00000 - C 2.81757 2.38953 -0.30773 0.02149 -0.01409 -0.00725 -602.51410 605.73606 43.23062 0.00219 0.00000 0.00000 0.00000 - C 5.71600 2.44221 -0.33708 -0.05666 -0.04653 -0.03614 -224.37662 267.21740 427.50491 -0.00915 0.00000 0.00000 0.00000 - C 3.56463 3.58729 -0.51711 -0.05599 0.03346 0.03368 378.31869 -643.59414 -569.17722 -0.01157 0.00000 0.00000 0.00000 - C 4.95240 3.65492 -0.55265 0.03431 -0.03837 0.02537 -402.73482 730.73211 -432.18367 0.01375 0.00000 0.00000 0.00000 - C 5.64400 2.56050 10.26101 0.04682 0.00326 0.00111 -546.69245 -360.95016 58.91099 -0.00950 0.00000 0.00000 0.00000 - C 0.02978 2.51802 10.39871 -0.02003 0.03074 0.00928 -67.96368 308.59894 112.06328 -0.01302 0.00000 0.00000 0.00000 - C 6.38167 3.82811 10.27103 0.00051 -0.04920 -0.01343 705.69185 227.00370 131.29246 0.00813 0.00000 0.00000 0.00000 - C 7.79690 3.79133 10.31255 0.01996 -0.03306 0.02152 -174.71985 547.96863 -675.18350 -0.01499 0.00000 0.00000 0.00000 -32 -time= 343.000 (fs) Energy= -186.50901 (Hartree) Temperature= 296.098 (Given Temp.= 756.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.09577 -0.08142 -0.31637 -0.01729 0.01109 0.01513 -178.11609 -528.02948 -353.36911 0.00882 0.00000 0.00000 0.00000 - C 1.43801 -0.13355 -0.08262 -0.03218 -0.02762 -0.01133 -1084.80710 415.93304 -34.63983 0.00459 0.00000 0.00000 0.00000 - C 7.79623 1.12591 -0.16979 0.01934 0.00466 -0.00719 -220.26682 -531.64313 -216.28604 -0.00842 0.00000 0.00000 0.00000 - C 0.72793 1.07288 -0.11335 -0.02858 0.01860 -0.00146 -291.02911 -588.06641 -60.86629 -0.00373 0.00000 0.00000 0.00000 - C 1.40677 0.13054 10.30734 0.03379 -0.02298 0.01045 -247.57867 124.09075 -137.02450 -0.00933 0.00000 0.00000 0.00000 - C 4.28856 0.04029 10.11809 -0.03546 0.02921 -0.00140 374.13309 507.27971 -337.09059 -0.00329 0.00000 0.00000 0.00000 - C 2.17017 1.34350 10.27908 -0.04666 -0.01209 0.02158 998.24461 -717.11680 94.52235 0.01461 0.00000 0.00000 0.00000 - C 3.54599 1.28054 10.21127 0.03908 0.00659 -0.01668 303.69025 24.19795 395.31609 -0.00282 0.00000 0.00000 0.00000 - C 7.09788 2.35676 -0.25764 0.01311 0.04150 0.01120 95.60625 -186.92581 242.16742 0.00345 0.00000 0.00000 0.00000 - C 1.39841 2.31981 -0.22855 0.00844 -0.00638 0.01939 428.95252 -520.87851 -580.64810 0.01012 0.00000 0.00000 0.00000 - C 7.79152 3.65081 -0.15577 0.01401 -0.07625 -0.01354 -407.34287 865.59089 -306.32923 -0.00027 0.00000 0.00000 0.00000 - C 0.68987 3.50087 -0.09813 0.00072 0.07948 -0.00894 -135.80665 -761.22636 -313.98702 -0.00633 0.00000 0.00000 0.00000 - C 1.44730 2.56056 10.50213 0.00679 0.01414 -0.04163 -187.75126 -6.00968 -173.26353 -0.01022 0.00000 0.00000 0.00000 - C 4.25076 2.53492 10.11134 -0.00544 -0.02632 0.01879 -160.75765 109.55702 723.98616 0.00953 0.00000 0.00000 0.00000 - C 2.15181 3.81678 10.33247 -0.02529 -0.01600 -0.00624 593.56790 -75.23451 -132.41467 -0.00540 0.00000 0.00000 0.00000 - C 3.54729 3.74308 10.10880 0.00479 0.02736 0.01229 -617.36907 -184.34961 293.93190 0.00669 0.00000 0.00000 0.00000 - C 2.80617 -0.07895 -0.26595 0.05822 -0.02179 -0.01399 411.73045 688.38174 152.44101 -0.00098 0.00000 0.00000 0.00000 - C 5.66482 -0.06926 -0.45356 0.00279 0.02899 -0.00457 -133.82451 284.20357 86.72068 0.00591 0.00000 0.00000 0.00000 - C 3.54539 1.15980 -0.26077 -0.02045 -0.00287 -0.02632 -397.67373 -819.18035 415.14708 0.00219 0.00000 0.00000 0.00000 - C 4.94896 1.16794 -0.44859 0.02727 0.01942 0.02401 -114.56542 778.37878 826.82886 -0.01234 0.00000 0.00000 0.00000 - C 5.68379 0.10813 10.13294 0.01975 0.00958 0.03451 -585.84178 -56.73047 480.09024 0.01800 0.00000 0.00000 0.00000 - C -0.00133 0.08355 10.41169 0.01500 -0.01195 -0.01636 448.34873 -88.77820 -923.04474 0.02326 0.00000 0.00000 0.00000 - C 6.40648 1.32677 10.41683 -0.02160 0.00733 -0.04475 1139.59149 -18.97101 416.78990 -0.02698 0.00000 0.00000 0.00000 - C 7.84842 1.28381 10.39817 -0.03711 0.04458 0.01078 959.76538 48.54894 218.17226 0.01621 0.00000 0.00000 0.00000 - C 2.81234 2.39510 -0.30759 0.02854 -0.02470 -0.00750 -523.19104 557.31868 13.66774 0.00226 0.00000 0.00000 0.00000 - C 5.71136 2.44299 -0.33424 -0.05067 -0.04351 -0.03578 -464.47438 77.77039 284.02114 -0.00917 0.00000 0.00000 0.00000 - C 3.56615 3.58214 -0.52149 -0.06035 0.04223 0.03496 151.31822 -515.04096 -438.53519 -0.01108 0.00000 0.00000 0.00000 - C 4.94973 3.66075 -0.55599 0.03694 -0.04284 0.02636 -266.52826 583.19674 -333.82643 0.01498 0.00000 0.00000 0.00000 - C 5.64039 2.55697 10.26165 0.05650 0.00614 0.00300 -360.77227 -353.50360 64.48619 -0.01140 0.00000 0.00000 0.00000 - C 0.02825 2.52244 10.40023 -0.01563 0.02872 0.00810 -152.63027 442.02775 152.62746 -0.01276 0.00000 0.00000 0.00000 - C 6.38887 3.82837 10.27180 -0.01213 -0.04848 -0.01451 719.85267 25.73204 77.45363 0.00791 0.00000 0.00000 0.00000 - C 7.79595 3.79553 10.30658 0.02375 -0.03581 0.02237 -94.47461 419.47690 -597.04484 -0.01402 0.00000 0.00000 0.00000 -32 -time= 344.000 (fs) Energy= -186.50692 (Hartree) Temperature= 287.312 (Given Temp.= 755.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.09322 -0.08635 -0.31934 -0.01915 0.01961 0.01489 -254.22221 -493.06207 -297.85474 0.01158 0.00000 0.00000 0.00000 - C 1.42558 -0.13046 -0.08345 -0.01316 -0.03564 -0.01284 -1242.67198 309.48282 -82.80999 0.00313 0.00000 0.00000 0.00000 - C 7.79479 1.12067 -0.17231 0.01743 0.00957 -0.00663 -144.16377 -523.64299 -251.10176 -0.00945 0.00000 0.00000 0.00000 - C 0.72377 1.06765 -0.11404 -0.02840 0.02446 -0.00240 -416.75252 -522.99143 -68.37044 0.00045 0.00000 0.00000 0.00000 - C 1.40565 0.13085 10.30637 0.04120 -0.02610 0.00915 -111.70540 30.72092 -96.41418 -0.00834 0.00000 0.00000 0.00000 - C 4.29090 0.04669 10.11459 -0.04027 0.02074 0.00075 234.00046 640.29099 -350.30879 -0.00413 0.00000 0.00000 0.00000 - C 2.17842 1.33567 10.28094 -0.05696 -0.00329 0.02213 824.76436 -783.10971 186.64815 0.01221 0.00000 0.00000 0.00000 - C 3.55072 1.28106 10.21461 0.03800 0.00634 -0.01673 473.53903 52.26715 334.04634 0.00148 0.00000 0.00000 0.00000 - C 7.09941 2.35659 -0.25470 0.00644 0.04013 0.00950 152.46593 -17.52158 294.08913 -0.00057 0.00000 0.00000 0.00000 - C 1.40315 2.31422 -0.23368 -0.00128 -0.00171 0.02081 473.45949 -558.77548 -512.22847 0.00859 0.00000 0.00000 0.00000 - C 7.78794 3.65646 -0.15947 0.01876 -0.08863 -0.01238 -357.58234 565.56952 -369.61302 0.00240 0.00000 0.00000 0.00000 - C 0.68852 3.49641 -0.10171 0.00023 0.08186 -0.00920 -135.71698 -445.49151 -358.21048 -0.00824 0.00000 0.00000 0.00000 - C 1.44567 2.56109 10.49862 0.01218 0.01055 -0.04108 -163.42488 52.93440 -351.04674 -0.01340 0.00000 0.00000 0.00000 - C 4.24889 2.53494 10.11952 -0.00381 -0.02419 0.01761 -186.96725 1.91553 817.99791 0.00911 0.00000 0.00000 0.00000 - C 2.15681 3.81535 10.33086 -0.03494 -0.01574 -0.00509 500.66240 -143.71205 -161.44221 -0.00239 0.00000 0.00000 0.00000 - C 3.54118 3.74234 10.11231 0.01624 0.03046 0.01073 -610.64846 -73.97544 351.53929 0.00543 0.00000 0.00000 0.00000 - C 2.81281 -0.07283 -0.26497 0.03986 -0.03197 -0.01313 663.92136 612.13444 97.14745 -0.00281 0.00000 0.00000 0.00000 - C 5.66357 -0.06515 -0.45286 0.00122 0.02843 -0.00430 -125.03200 411.46869 69.37741 0.00410 0.00000 0.00000 0.00000 - C 3.54048 1.15131 -0.25763 -0.01424 0.01170 -0.02638 -491.71299 -848.82384 313.99419 0.00340 0.00000 0.00000 0.00000 - C 4.94893 1.17670 -0.43914 0.02358 0.01070 0.02179 -3.04629 876.32164 944.89758 -0.01102 0.00000 0.00000 0.00000 - C 5.67863 0.10795 10.13928 0.03294 0.00881 0.03371 -515.90880 -17.92431 634.56677 0.01769 0.00000 0.00000 0.00000 - C 0.00387 0.08214 10.40158 0.01144 -0.00754 -0.01402 520.69150 -140.64187 -1011.37809 0.02308 0.00000 0.00000 0.00000 - C 6.41722 1.32688 10.41922 -0.03099 0.00569 -0.04509 1073.89479 11.24749 238.65465 -0.02739 0.00000 0.00000 0.00000 - C 7.85667 1.28617 10.40084 -0.03981 0.04243 0.00944 825.36118 235.87626 267.83424 0.01621 0.00000 0.00000 0.00000 - C 2.80819 2.39976 -0.30776 0.03321 -0.03397 -0.00744 -415.19625 466.09473 -17.49380 0.00270 0.00000 0.00000 0.00000 - C 5.70450 2.44196 -0.33284 -0.04115 -0.03851 -0.03440 -686.23907 -102.37091 140.53757 -0.00852 0.00000 0.00000 0.00000 - C 3.56517 3.57864 -0.52451 -0.05942 0.04894 0.03555 -97.64311 -349.64299 -301.97621 -0.01067 0.00000 0.00000 0.00000 - C 4.94855 3.66492 -0.55830 0.03587 -0.04500 0.02693 -117.90987 416.74574 -230.95453 0.01494 0.00000 0.00000 0.00000 - C 5.63906 2.55361 10.26244 0.06241 0.00844 0.00434 -132.44026 -335.46941 78.33785 -0.01277 0.00000 0.00000 0.00000 - C 0.02604 2.52815 10.40213 -0.01045 0.02552 0.00685 -221.21307 571.57710 189.69206 -0.01188 0.00000 0.00000 0.00000 - C 6.39572 3.82661 10.27199 -0.02369 -0.04536 -0.01505 684.67034 -176.33286 18.37916 0.00738 0.00000 0.00000 0.00000 - C 7.79598 3.79832 10.30142 0.02661 -0.03671 0.02277 2.76665 278.84100 -516.53632 -0.01229 0.00000 0.00000 0.00000 -32 -time= 345.000 (fs) Energy= -186.50748 (Hartree) Temperature= 297.012 (Given Temp.= 754.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.08981 -0.09059 -0.32178 -0.01913 0.02603 0.01467 -341.05093 -423.78490 -243.38050 0.01343 0.00000 0.00000 0.00000 - C 1.41228 -0.12877 -0.08484 0.00579 -0.04108 -0.01419 -1330.20726 168.28402 -138.86340 0.00149 0.00000 0.00000 0.00000 - C 7.79404 1.11570 -0.17516 0.01375 0.01475 -0.00595 -74.92603 -497.22268 -285.52447 -0.00988 0.00000 0.00000 0.00000 - C 0.71830 1.06331 -0.11484 -0.02636 0.02936 -0.00328 -546.57114 -434.18848 -80.30146 0.00497 0.00000 0.00000 0.00000 - C 1.40623 0.13007 10.30577 0.04587 -0.02826 0.00791 57.96926 -77.80505 -60.71520 -0.00638 0.00000 0.00000 0.00000 - C 4.29161 0.05413 10.11103 -0.04122 0.01167 0.00306 71.45809 743.87103 -356.40873 -0.00460 0.00000 0.00000 0.00000 - C 2.18449 1.32749 10.28378 -0.06248 0.00550 0.02179 607.72462 -817.31756 284.11319 0.00883 0.00000 0.00000 0.00000 - C 3.55717 1.28186 10.21733 0.03225 0.00644 -0.01616 645.06594 80.18724 272.60737 0.00613 0.00000 0.00000 0.00000 - C 7.10124 2.35809 -0.25128 -0.00072 0.03579 0.00736 183.44737 150.10177 341.43635 -0.00466 0.00000 0.00000 0.00000 - C 1.40795 2.30841 -0.23806 -0.01113 0.00446 0.02207 480.46588 -580.53019 -438.55432 0.00623 0.00000 0.00000 0.00000 - C 7.78506 3.65856 -0.16378 0.02129 -0.09517 -0.01125 -288.34229 209.10930 -431.23277 0.00513 0.00000 0.00000 0.00000 - C 0.68713 3.49527 -0.10578 0.00092 0.07951 -0.00955 -138.26206 -114.27350 -406.17954 -0.00972 0.00000 0.00000 0.00000 - C 1.44450 2.56208 10.49329 0.01587 0.00632 -0.03971 -116.65088 98.49119 -532.37804 -0.01622 0.00000 0.00000 0.00000 - C 4.24681 2.53394 10.12865 -0.00022 -0.01960 0.01620 -207.77633 -99.34239 913.00056 0.00796 0.00000 0.00000 0.00000 - C 2.16049 3.81321 10.32899 -0.04217 -0.01519 -0.00423 367.37932 -213.38794 -187.07129 0.00111 0.00000 0.00000 0.00000 - C 3.53560 3.74285 10.11637 0.02672 0.03124 0.00927 -558.55738 51.65272 405.56462 0.00369 0.00000 0.00000 0.00000 - C 2.82130 -0.06789 -0.26453 0.01900 -0.04188 -0.01194 848.21004 494.20381 44.58516 -0.00409 0.00000 0.00000 0.00000 - C 5.66234 -0.05974 -0.45233 -0.00005 0.02555 -0.00361 -123.18878 541.29798 53.06277 0.00241 0.00000 0.00000 0.00000 - C 3.53483 1.14309 -0.25552 -0.00524 0.02636 -0.02621 -564.18427 -821.97394 211.58500 0.00452 0.00000 0.00000 0.00000 - C 4.94988 1.18614 -0.42854 0.01744 0.00054 0.01883 95.64316 944.00503 1060.71243 -0.00913 0.00000 0.00000 0.00000 - C 5.67471 0.10814 10.14720 0.04329 0.00674 0.03196 -391.38480 18.49136 792.24092 0.01627 0.00000 0.00000 0.00000 - C 0.00970 0.08038 10.39061 0.00666 -0.00162 -0.01132 582.20200 -175.88486 -1096.61744 0.02157 0.00000 0.00000 0.00000 - C 6.42694 1.32724 10.41978 -0.03858 0.00396 -0.04435 972.14529 35.38436 55.90727 -0.02632 0.00000 0.00000 0.00000 - C 7.86347 1.29036 10.40399 -0.04035 0.03741 0.00776 680.16713 419.73632 314.28359 0.01527 0.00000 0.00000 0.00000 - C 2.80532 2.40312 -0.30826 0.03518 -0.04145 -0.00711 -286.90724 335.97746 -49.20022 0.00343 0.00000 0.00000 0.00000 - C 5.69573 2.43930 -0.33284 -0.02881 -0.03133 -0.03210 -876.49058 -266.34271 0.02792 -0.00713 0.00000 0.00000 0.00000 - C 3.56168 3.57710 -0.52612 -0.05344 0.05332 0.03550 -349.05682 -153.76903 -161.06877 -0.01050 0.00000 0.00000 0.00000 - C 4.94884 3.66731 -0.55955 0.03120 -0.04472 0.02713 29.25873 239.11873 -124.28285 0.01351 0.00000 0.00000 0.00000 - C 5.64032 2.55053 10.26342 0.06415 0.01015 0.00509 125.54024 -308.89202 98.44455 -0.01361 0.00000 0.00000 0.00000 - C 0.02333 2.53509 10.40436 -0.00461 0.02109 0.00550 -270.73716 693.39403 223.23293 -0.01037 0.00000 0.00000 0.00000 - C 6.40175 3.82290 10.27154 -0.03313 -0.04029 -0.01493 603.32296 -370.92559 -44.28714 0.00661 0.00000 0.00000 0.00000 - C 7.79712 3.79964 10.29707 0.02803 -0.03558 0.02272 114.29390 132.33447 -434.73847 -0.00994 0.00000 0.00000 0.00000 -32 -time= 346.000 (fs) Energy= -186.51071 (Hartree) Temperature= 328.476 (Given Temp.= 753.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.08550 -0.09386 -0.32367 -0.01687 0.02947 0.01453 -431.73869 -327.46625 -189.35092 0.01419 0.00000 0.00000 0.00000 - C 1.39881 -0.12876 -0.08687 0.02299 -0.04320 -0.01529 -1346.53234 0.97408 -202.80347 -0.00017 0.00000 0.00000 0.00000 - C 7.79385 1.11119 -0.17835 0.00859 0.01983 -0.00516 -19.47443 -450.52410 -319.35548 -0.00958 0.00000 0.00000 0.00000 - C 0.71156 1.06007 -0.11581 -0.02219 0.03269 -0.00409 -673.90834 -324.22367 -96.64465 0.00934 0.00000 0.00000 0.00000 - C 1.40875 0.12809 10.30547 0.04719 -0.02936 0.00680 252.30960 -198.82372 -29.47111 -0.00352 0.00000 0.00000 0.00000 - C 4.29062 0.06228 10.10748 -0.03783 0.00218 0.00546 -99.37405 815.60193 -354.58313 -0.00469 0.00000 0.00000 0.00000 - C 2.18813 1.31930 10.28762 -0.06276 0.01407 0.02058 364.05438 -819.23520 384.15672 0.00456 0.00000 0.00000 0.00000 - C 3.56518 1.28296 10.21946 0.02174 0.00699 -0.01498 800.17573 109.68514 212.97994 0.01101 0.00000 0.00000 0.00000 - C 7.10310 2.36114 -0.24746 -0.00783 0.02871 0.00488 186.06753 304.91021 382.66656 -0.00849 0.00000 0.00000 0.00000 - C 1.41244 2.30262 -0.24166 -0.02032 0.01145 0.02307 448.44538 -579.56763 -359.43085 0.00322 0.00000 0.00000 0.00000 - C 7.78298 3.65672 -0.16870 0.02120 -0.09487 -0.01027 -207.74735 -184.00960 -491.74790 0.00762 0.00000 0.00000 0.00000 - C 0.68575 3.49743 -0.11036 0.00254 0.07261 -0.00992 -138.59332 215.98207 -458.80269 -0.01058 0.00000 0.00000 0.00000 - C 1.44397 2.56336 10.48614 0.01768 0.00166 -0.03749 -53.56213 128.04896 -715.47619 -0.01853 0.00000 0.00000 0.00000 - C 4.24466 2.53210 10.13874 0.00533 -0.01284 0.01450 -215.02504 -184.64805 1008.77440 0.00618 0.00000 0.00000 0.00000 - C 2.16250 3.81038 10.32688 -0.04607 -0.01439 -0.00383 201.63172 -283.68514 -210.66209 0.00493 0.00000 0.00000 0.00000 - C 3.53096 3.74470 10.12094 0.03538 0.02985 0.00803 -463.43610 184.36505 456.74570 0.00148 0.00000 0.00000 0.00000 - C 2.83083 -0.06455 -0.26457 -0.00250 -0.05072 -0.01058 953.94624 333.49990 -4.30934 -0.00466 0.00000 0.00000 0.00000 - C 5.66107 -0.05309 -0.45194 -0.00101 0.02043 -0.00253 -127.12389 665.09089 39.41612 0.00087 0.00000 0.00000 0.00000 - C 3.52880 1.13572 -0.25444 0.00562 0.04022 -0.02576 -603.38172 -736.43849 107.90259 0.00540 0.00000 0.00000 0.00000 - C 4.95160 1.19589 -0.41682 0.00913 -0.01091 0.01521 171.80359 975.12139 1172.07503 -0.00667 0.00000 0.00000 0.00000 - C 5.67250 0.10861 10.15671 0.04978 0.00372 0.02912 -221.58256 47.33191 950.49364 0.01373 0.00000 0.00000 0.00000 - C 0.01598 0.07850 10.37884 0.00113 0.00524 -0.00830 627.97757 -188.06762 -1177.80027 0.01879 0.00000 0.00000 0.00000 - C 6.43534 1.32777 10.41849 -0.04397 0.00208 -0.04256 839.94111 53.09366 -128.67809 -0.02387 0.00000 0.00000 0.00000 - C 7.86879 1.29626 10.40755 -0.03897 0.03001 0.00566 531.61040 589.61086 356.33677 0.01348 0.00000 0.00000 0.00000 - C 2.80384 2.40485 -0.30906 0.03446 -0.04674 -0.00660 -147.96555 172.25830 -80.66381 0.00430 0.00000 0.00000 0.00000 - C 5.68549 2.43524 -0.33419 -0.01434 -0.02182 -0.02899 -1024.21057 -405.98053 -134.84967 -0.00501 0.00000 0.00000 0.00000 - C 3.55584 3.57776 -0.52629 -0.04317 0.05486 0.03490 -584.03288 65.34334 -17.08236 -0.01053 0.00000 0.00000 0.00000 - C 4.95046 3.66790 -0.55969 0.02349 -0.04195 0.02689 161.15810 58.69102 -14.34100 0.01075 0.00000 0.00000 0.00000 - C 5.64431 2.54777 10.26465 0.06155 0.01131 0.00525 398.70548 -275.73088 122.70762 -0.01385 0.00000 0.00000 0.00000 - C 0.02035 2.54312 10.40689 0.00171 0.01534 0.00412 -298.33981 803.13763 253.02228 -0.00818 0.00000 0.00000 0.00000 - C 6.40658 3.81739 10.27046 -0.03956 -0.03360 -0.01413 482.73093 -551.37519 -108.45684 0.00566 0.00000 0.00000 0.00000 - C 7.79948 3.79951 10.29354 0.02768 -0.03223 0.02222 235.47101 -12.97030 -352.76753 -0.00716 0.00000 0.00000 0.00000 -32 -time= 347.000 (fs) Energy= -186.51599 (Hartree) Temperature= 381.435 (Given Temp.= 752.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.08032 -0.09601 -0.32502 -0.01227 0.02960 0.01450 -517.67600 -214.90231 -134.89598 0.01383 0.00000 0.00000 0.00000 - C 1.38585 -0.13057 -0.08961 0.03738 -0.04125 -0.01601 -1296.59211 -180.70316 -274.25785 -0.00170 0.00000 0.00000 0.00000 - C 7.79401 1.10737 -0.18188 0.00217 0.02440 -0.00422 16.00993 -382.79016 -352.25676 -0.00848 0.00000 0.00000 0.00000 - C 0.70365 1.05809 -0.11698 -0.01582 0.03401 -0.00481 -790.62097 -198.00635 -117.29702 0.01307 0.00000 0.00000 0.00000 - C 1.41335 0.12479 10.30545 0.04478 -0.02929 0.00579 459.59271 -329.25805 -1.98871 0.00015 0.00000 0.00000 0.00000 - C 4.28800 0.07081 10.10404 -0.03000 -0.00759 0.00805 -261.94082 853.09562 -344.02528 -0.00444 0.00000 0.00000 0.00000 - C 2.18926 1.31142 10.29246 -0.05803 0.02219 0.01845 112.74232 -788.53455 483.97704 -0.00037 0.00000 0.00000 0.00000 - C 3.57437 1.28439 10.22104 0.00722 0.00796 -0.01321 919.43102 142.89787 157.27800 0.01600 0.00000 0.00000 0.00000 - C 7.10470 2.36550 -0.24329 -0.01449 0.01917 0.00203 159.63994 436.24660 416.38853 -0.01174 0.00000 0.00000 0.00000 - C 1.41622 2.29710 -0.24441 -0.02810 0.01868 0.02374 378.59347 -551.55104 -274.96996 -0.00019 0.00000 0.00000 0.00000 - C 7.78172 3.65082 -0.17422 0.01849 -0.08724 -0.00944 -125.78267 -589.45551 -552.13243 0.00965 0.00000 0.00000 0.00000 - C 0.68442 3.50272 -0.11553 0.00464 0.06144 -0.01030 -132.68718 528.89823 -516.58936 -0.01063 0.00000 0.00000 0.00000 - C 1.44416 2.56475 10.47716 0.01749 -0.00340 -0.03441 18.96663 139.45626 -898.12158 -0.02027 0.00000 0.00000 0.00000 - C 4.24266 2.52964 10.14979 0.01251 -0.00428 0.01251 -200.03803 -245.09962 1104.71116 0.00387 0.00000 0.00000 0.00000 - C 2.16265 3.80684 10.32454 -0.04582 -0.01333 -0.00388 14.88535 -354.07479 -234.20346 0.00887 0.00000 0.00000 0.00000 - C 3.52766 3.74786 10.12600 0.04145 0.02656 0.00718 -330.68006 316.31775 506.30410 -0.00119 0.00000 0.00000 0.00000 - C 2.84060 -0.06323 -0.26506 -0.02303 -0.05717 -0.00906 976.62062 131.72631 -49.05728 -0.00454 0.00000 0.00000 0.00000 - C 5.65971 -0.04534 -0.45164 -0.00169 0.01315 -0.00109 -135.76550 774.11390 30.04268 -0.00055 0.00000 0.00000 0.00000 - C 3.52279 1.12980 -0.25441 0.01693 0.05204 -0.02495 -600.68380 -592.83919 3.19191 0.00585 0.00000 0.00000 0.00000 - C 4.95376 1.20553 -0.40405 -0.00083 -0.02337 0.01102 216.20054 963.11672 1276.67961 -0.00365 0.00000 0.00000 0.00000 - C 5.67230 0.10926 10.16777 0.05179 0.00003 0.02515 -19.85058 64.59686 1105.90846 0.01012 0.00000 0.00000 0.00000 - C 0.02252 0.07678 10.36630 -0.00455 0.01229 -0.00490 654.56802 -172.55074 -1253.73628 0.01485 0.00000 0.00000 0.00000 - C 6.44218 1.32840 10.41537 -0.04683 0.00012 -0.03971 684.18394 63.68924 -312.25881 -0.02027 0.00000 0.00000 0.00000 - C -0.64735 1.30362 10.41147 -0.03606 0.02086 0.00307 386.19509 736.33641 392.42874 0.01094 0.00000 0.00000 0.00000 - C 2.80376 2.40466 -0.31018 0.03115 -0.04942 -0.00599 -8.11692 -18.38241 -111.33511 0.00507 0.00000 0.00000 0.00000 - C 5.67429 2.43012 -0.33680 0.00143 -0.01015 -0.02517 -1120.10652 -511.89071 -261.59327 -0.00227 0.00000 0.00000 0.00000 - C 3.54798 3.58074 -0.52500 -0.02971 0.05289 0.03378 -785.89065 298.35023 129.04767 -0.01057 0.00000 0.00000 0.00000 - C 4.95311 3.66674 -0.55871 0.01356 -0.03670 0.02626 265.58279 -115.74850 98.16280 0.00683 0.00000 0.00000 0.00000 - C 5.65102 2.54539 10.26614 0.05472 0.01185 0.00490 671.48593 -237.75536 148.95414 -0.01342 0.00000 0.00000 0.00000 - C 0.01733 2.55207 10.40968 0.00839 0.00829 0.00267 -301.50430 895.57344 279.06648 -0.00530 0.00000 0.00000 0.00000 - C 6.40991 3.81027 10.26874 -0.04221 -0.02561 -0.01259 333.12666 -711.88574 -171.75246 0.00460 0.00000 0.00000 0.00000 - C 7.80308 3.79802 10.29083 0.02521 -0.02664 0.02128 360.11117 -148.98726 -271.66972 -0.00414 0.00000 0.00000 0.00000 -32 -time= 348.000 (fs) Energy= -186.52206 (Hartree) Temperature= 451.343 (Given Temp.= 751.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.07443 -0.09700 -0.32581 -0.00581 0.02665 0.01443 -589.26835 -98.42792 -79.05873 0.01238 0.00000 0.00000 0.00000 - C 1.37396 -0.13419 -0.09313 0.04860 -0.03486 -0.01647 -1188.84508 -361.48341 -352.35006 -0.00303 0.00000 0.00000 0.00000 - C 7.79426 1.10442 -0.18571 -0.00505 0.02808 -0.00314 25.80081 -294.69026 -383.66272 -0.00666 0.00000 0.00000 0.00000 - C 0.69478 1.05746 -0.11840 -0.00740 0.03312 -0.00536 -887.63792 -62.29262 -142.15672 0.01576 0.00000 0.00000 0.00000 - C 1.42001 0.12014 10.30567 0.03852 -0.02792 0.00486 665.95871 -465.36082 22.23380 0.00441 0.00000 0.00000 0.00000 - C 4.28401 0.07935 10.10081 -0.01834 -0.01738 0.01078 -398.40662 853.87386 -323.41640 -0.00388 0.00000 0.00000 0.00000 - C 2.18799 1.30416 10.29827 -0.04908 0.02968 0.01548 -127.46512 -725.32889 580.22344 -0.00566 0.00000 0.00000 0.00000 - C 3.58422 1.28620 10.22211 -0.01005 0.00923 -0.01094 985.18773 181.90407 107.58618 0.02094 0.00000 0.00000 0.00000 - C 7.10575 2.37084 -0.23888 -0.02050 0.00747 -0.00114 104.72053 533.75645 440.84167 -0.01413 0.00000 0.00000 0.00000 - C 1.41897 2.29216 -0.24626 -0.03383 0.02547 0.02394 274.75020 -494.04662 -185.58149 -0.00377 0.00000 0.00000 0.00000 - C 7.78120 3.64102 -0.18035 0.01379 -0.07263 -0.00869 -52.66573 -979.73364 -613.18687 0.01112 0.00000 0.00000 0.00000 - C 0.68324 3.51080 -0.12133 0.00665 0.04647 -0.01058 -118.22467 808.08883 -579.93861 -0.00970 0.00000 0.00000 0.00000 - C 1.44509 2.56606 10.46638 0.01532 -0.00871 -0.03051 93.42945 130.45500 -1077.70622 -0.02136 0.00000 0.00000 0.00000 - C 4.24111 2.52692 10.16178 0.02075 0.00558 0.01017 -154.99322 -272.54645 1199.77955 0.00116 0.00000 0.00000 0.00000 - C 2.16088 3.80260 10.32194 -0.04099 -0.01196 -0.00447 -177.61283 -423.85189 -259.64687 0.01275 0.00000 0.00000 0.00000 - C 3.52597 3.75226 10.13156 0.04436 0.02164 0.00671 -168.69665 440.38709 555.90408 -0.00428 0.00000 0.00000 0.00000 - C 2.84977 -0.06427 -0.26595 -0.04137 -0.05955 -0.00737 917.12084 -104.12507 -89.20277 -0.00387 0.00000 0.00000 0.00000 - C 5.65823 -0.03675 -0.45137 -0.00210 0.00407 0.00064 -148.08574 859.25254 26.50424 -0.00186 0.00000 0.00000 0.00000 - C 3.51727 1.12583 -0.25543 0.02728 0.06018 -0.02368 -552.40382 -396.32405 -101.89454 0.00573 0.00000 0.00000 0.00000 - C 4.95597 1.21454 -0.39033 -0.01178 -0.03627 0.00645 221.03027 901.60663 1372.06971 -0.00015 0.00000 0.00000 0.00000 - C 5.67428 0.10993 10.18031 0.04928 -0.00405 0.02003 197.65661 67.20071 1254.27784 0.00556 0.00000 0.00000 0.00000 - C 0.02913 0.07550 10.35307 -0.00985 0.01885 -0.00115 660.57036 -127.37907 -1322.60418 0.00991 0.00000 0.00000 0.00000 - C 6.44731 1.32907 10.41045 -0.04688 -0.00198 -0.03588 513.14095 66.61464 -491.66805 -0.01580 0.00000 0.00000 0.00000 - C -0.64486 1.31215 10.41568 -0.03203 0.01073 0.00011 249.09928 852.49508 420.36205 0.00777 0.00000 0.00000 0.00000 - C 2.80499 2.40239 -0.31159 0.02556 -0.04907 -0.00535 122.83564 -227.33387 -140.93341 0.00560 0.00000 0.00000 0.00000 - C 5.66272 2.42438 -0.34058 0.01758 0.00324 -0.02082 -1157.06730 -574.32640 -377.77934 0.00084 0.00000 0.00000 0.00000 - C 3.53857 3.58607 -0.52224 -0.01434 0.04683 0.03217 -941.27619 532.68547 276.25349 -0.01028 0.00000 0.00000 0.00000 - C 4.95644 3.66399 -0.55658 0.00248 -0.02913 0.02521 332.94187 -274.85744 212.51434 0.00203 0.00000 0.00000 0.00000 - C 5.66030 2.54342 10.26789 0.04405 0.01166 0.00412 927.89059 -196.98025 175.25237 -0.01220 0.00000 0.00000 0.00000 - C 0.01456 2.56172 10.41269 0.01520 -0.00013 0.00123 -277.71650 964.88287 300.96893 -0.00174 0.00000 0.00000 0.00000 - C 6.41159 3.80180 10.26643 -0.04073 -0.01641 -0.01040 168.05799 -847.14627 -231.48185 0.00348 0.00000 0.00000 0.00000 - C 7.80788 3.79535 10.28890 0.02051 -0.01882 0.01987 480.17393 -266.96831 -192.50285 -0.00106 0.00000 0.00000 0.00000 -32 -time= 349.000 (fs) Energy= -186.52727 (Hartree) Temperature= 529.722 (Given Temp.= 750.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.06804 -0.09690 -0.32603 0.00191 0.02141 0.01416 -638.16544 9.96375 -21.46048 0.00996 0.00000 0.00000 0.00000 - C 1.36363 -0.13942 -0.09750 0.05670 -0.02398 -0.01658 -1032.94394 -523.55761 -436.47072 -0.00410 0.00000 0.00000 0.00000 - C 7.79432 1.10253 -0.18984 -0.01259 0.03051 -0.00187 5.57333 -188.39388 -412.84778 -0.00426 0.00000 0.00000 0.00000 - C 0.68522 1.05821 -0.12011 0.00263 0.03013 -0.00579 -955.57738 74.89713 -170.70443 0.01710 0.00000 0.00000 0.00000 - C 1.42857 0.11411 10.30611 0.02862 -0.02507 0.00400 856.12736 -602.46342 43.62372 0.00902 0.00000 0.00000 0.00000 - C 4.27909 0.08751 10.09789 -0.00407 -0.02667 0.01374 -492.28854 815.87128 -291.32635 -0.00308 0.00000 0.00000 0.00000 - C 2.18459 1.29786 10.30496 -0.03702 0.03620 0.01173 -339.84930 -630.12520 669.55585 -0.01097 0.00000 0.00000 0.00000 - C 3.59406 1.28849 10.22277 -0.02832 0.01073 -0.00826 983.58159 228.36228 65.84971 0.02559 0.00000 0.00000 0.00000 - C 7.10597 2.37671 -0.23434 -0.02582 -0.00591 -0.00452 22.59077 587.36469 454.24678 -0.01543 0.00000 0.00000 0.00000 - C 1.42040 2.28809 -0.24718 -0.03709 0.03132 0.02357 143.39669 -407.04099 -92.28850 -0.00734 0.00000 0.00000 0.00000 - C 7.78123 3.62776 -0.18710 0.00805 -0.05192 -0.00792 3.35750 -1326.82427 -675.28060 0.01198 0.00000 0.00000 0.00000 - C 0.68229 3.52118 -0.12782 0.00791 0.02819 -0.01068 -95.04836 1037.64666 -648.62320 -0.00773 0.00000 0.00000 0.00000 - C 1.44671 2.56705 10.45387 0.01136 -0.01415 -0.02577 161.96597 99.09554 -1251.12206 -0.02177 0.00000 0.00000 0.00000 - C 4.24037 2.52432 10.17471 0.02921 0.01596 0.00753 -73.83137 -260.30669 1292.35026 -0.00186 0.00000 0.00000 0.00000 - C 2.15730 3.79768 10.31905 -0.03154 -0.01035 -0.00547 -357.93250 -491.89188 -289.31347 0.01640 0.00000 0.00000 0.00000 - C 3.52609 3.75776 10.13763 0.04401 0.01538 0.00662 11.53317 549.94568 607.20640 -0.00764 0.00000 0.00000 0.00000 - C 2.85758 -0.06787 -0.26719 -0.05667 -0.05611 -0.00545 780.53148 -359.73427 -124.02049 -0.00291 0.00000 0.00000 0.00000 - C 5.65660 -0.02763 -0.45107 -0.00223 -0.00642 0.00264 -163.04931 912.01757 30.28765 -0.00307 0.00000 0.00000 0.00000 - C 3.51267 1.12425 -0.25749 0.03539 0.06309 -0.02196 -460.12151 -158.78421 -206.07369 0.00498 0.00000 0.00000 0.00000 - C 4.95778 1.22240 -0.37577 -0.02278 -0.04864 0.00172 180.50446 785.86389 1456.06096 0.00362 0.00000 0.00000 0.00000 - C 5.67841 0.11046 10.19422 0.04274 -0.00829 0.01390 413.85049 52.86244 1390.69888 0.00026 0.00000 0.00000 0.00000 - C 0.03559 0.07497 10.33925 -0.01429 0.02428 0.00297 646.39355 -53.12555 -1382.23822 0.00414 0.00000 0.00000 0.00000 - C 6.45068 1.32968 10.40381 -0.04403 -0.00416 -0.03113 336.59168 61.02965 -663.49153 -0.01080 0.00000 0.00000 0.00000 - C -0.64362 1.32148 10.42006 -0.02728 0.00032 -0.00321 124.28684 933.05531 438.21734 0.00410 0.00000 0.00000 0.00000 - C 2.80734 2.39795 -0.31328 0.01810 -0.04538 -0.00479 235.80833 -443.84510 -169.39299 0.00576 0.00000 0.00000 0.00000 - C 5.65141 2.41853 -0.34539 0.03309 0.01727 -0.01616 -1130.76964 -584.46239 -481.33095 0.00402 0.00000 0.00000 0.00000 - C 3.52816 3.59359 -0.51801 0.00186 0.03606 0.03009 -1040.72805 752.36471 423.41779 -0.00932 0.00000 0.00000 0.00000 - C 4.96001 3.65990 -0.55331 -0.00876 -0.01957 0.02376 357.22844 -409.18393 327.66473 -0.00325 0.00000 0.00000 0.00000 - C 5.67182 2.54186 10.26989 0.03010 0.01058 0.00301 1152.25042 -155.95105 199.85374 -0.01009 0.00000 0.00000 0.00000 - C 0.01231 2.57176 10.41588 0.02187 -0.00981 -0.00025 -225.06122 1004.28787 318.58994 0.00242 0.00000 0.00000 0.00000 - C 6.41162 3.79228 10.26358 -0.03509 -0.00608 -0.00758 3.15795 -951.47600 -284.97944 0.00241 0.00000 0.00000 0.00000 - C 7.81375 3.79177 10.28773 0.01372 -0.00897 0.01798 586.63655 -357.46200 -116.65884 0.00187 0.00000 0.00000 0.00000 -32 -time= 350.000 (fs) Energy= -186.52999 (Hartree) Temperature= 605.638 (Given Temp.= 749.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.06147 -0.09589 -0.32565 0.00989 0.01479 0.01353 -657.90046 100.85659 37.42846 0.00673 0.00000 0.00000 0.00000 - C 1.35525 -0.14590 -0.10275 0.06215 -0.00910 -0.01636 -838.45435 -647.70066 -525.57043 -0.00491 0.00000 0.00000 0.00000 - C 7.79385 1.10186 -0.19423 -0.01980 0.03135 -0.00043 -47.34712 -67.72301 -438.78362 -0.00152 0.00000 0.00000 0.00000 - C 0.67536 1.06027 -0.12213 0.01342 0.02561 -0.00612 -986.14174 205.48129 -202.60928 0.01696 0.00000 0.00000 0.00000 - C 1.43872 0.10677 10.30673 0.01569 -0.02047 0.00311 1014.42382 -734.65856 62.41725 0.01364 0.00000 0.00000 0.00000 - C 4.27378 0.09490 10.09543 0.01129 -0.03474 0.01680 -530.94472 738.80575 -246.00805 -0.00211 0.00000 0.00000 0.00000 - C 2.17948 1.29282 10.31245 -0.02318 0.04126 0.00740 -511.05093 -504.67288 748.34189 -0.01593 0.00000 0.00000 0.00000 - C 3.60313 1.29133 10.22311 -0.04560 0.01225 -0.00535 906.91804 283.66902 33.83863 0.02963 0.00000 0.00000 0.00000 - C 7.10512 2.38259 -0.22979 -0.03049 -0.02031 -0.00799 -85.45211 588.01786 454.98463 -0.01549 0.00000 0.00000 0.00000 - C 1.42033 2.28517 -0.24715 -0.03771 0.03573 0.02255 -6.99779 -292.49171 3.26369 -0.01080 0.00000 0.00000 0.00000 - C 7.78161 3.61171 -0.19448 0.00251 -0.02658 -0.00697 37.56081 -1604.09076 -738.20327 0.01225 0.00000 0.00000 0.00000 - C 0.68163 3.53320 -0.13504 0.00793 0.00731 -0.01057 -65.72055 1202.01732 -722.03651 -0.00471 0.00000 0.00000 0.00000 - C 1.44888 2.56748 10.43972 0.00598 -0.01945 -0.02025 217.08633 43.64875 -1414.59571 -0.02146 0.00000 0.00000 0.00000 - C 4.24084 2.52227 10.18851 0.03699 0.02600 0.00468 46.38680 -204.22369 1380.56251 -0.00509 0.00000 0.00000 0.00000 - C 2.15223 3.79211 10.31580 -0.01799 -0.00842 -0.00676 -506.78525 -557.06463 -325.06762 0.01965 0.00000 0.00000 0.00000 - C 3.52807 3.76415 10.14425 0.04061 0.00812 0.00678 198.00210 638.95070 661.67455 -0.01106 0.00000 0.00000 0.00000 - C 2.86333 -0.07400 -0.26872 -0.06850 -0.04576 -0.00320 575.23763 -612.46898 -152.47429 -0.00193 0.00000 0.00000 0.00000 - C 5.65480 -0.01839 -0.45064 -0.00219 -0.01772 0.00483 -179.55738 924.70546 42.77326 -0.00407 0.00000 0.00000 0.00000 - C 3.50936 1.12525 -0.26057 0.04047 0.05965 -0.01976 -330.63124 100.82204 -307.86281 0.00372 0.00000 0.00000 0.00000 - C 4.95870 1.22855 -0.36050 -0.03259 -0.05905 -0.00299 92.19286 614.68015 1526.85814 0.00732 0.00000 0.00000 0.00000 - C 5.68454 0.11066 10.20932 0.03304 -0.01243 0.00698 612.51426 20.16697 1510.12374 -0.00548 0.00000 0.00000 0.00000 - C 0.04173 0.07544 10.32495 -0.01762 0.02808 0.00742 614.26801 47.12673 -1430.03276 -0.00218 0.00000 0.00000 0.00000 - C 6.45233 1.33014 10.39558 -0.03829 -0.00636 -0.02561 165.30444 46.11500 -823.97600 -0.00561 0.00000 0.00000 0.00000 - C -0.64347 1.33123 10.42450 -0.02221 -0.00977 -0.00685 14.50341 975.15158 443.76783 0.00009 0.00000 0.00000 0.00000 - C 2.81057 2.39140 -0.31525 0.00919 -0.03805 -0.00425 322.60855 -654.93536 -197.02386 0.00553 0.00000 0.00000 0.00000 - C 5.64101 2.41316 -0.35110 0.04671 0.03036 -0.01137 -1040.27142 -537.02356 -570.62698 0.00689 0.00000 0.00000 0.00000 - C 3.51738 3.60297 -0.51232 0.01797 0.02038 0.02745 -1078.25946 937.56462 569.00472 -0.00741 0.00000 0.00000 0.00000 - C 4.96337 3.65480 -0.54888 -0.01918 -0.00855 0.02190 335.83468 -509.72534 442.33927 -0.00857 0.00000 0.00000 0.00000 - C 5.68512 2.54068 10.27210 0.01363 0.00858 0.00168 1329.75625 -118.05243 221.28854 -0.00707 0.00000 0.00000 0.00000 - C 0.01088 2.58183 10.41919 0.02805 -0.02042 -0.00174 -142.43250 1006.66899 331.44046 0.00697 0.00000 0.00000 0.00000 - C 6.41017 3.78209 10.26028 -0.02570 0.00527 -0.00430 -144.90330 -1018.67531 -329.43924 0.00154 0.00000 0.00000 0.00000 - C 7.82045 3.78767 10.28728 0.00537 0.00250 0.01558 670.25233 -410.94194 -45.79713 0.00446 0.00000 0.00000 0.00000 -32 -time= 351.000 (fs) Energy= -186.52905 (Hartree) Temperature= 668.528 (Given Temp.= 748.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.05501 -0.09421 -0.32469 0.01738 0.00777 0.01241 -645.74860 167.93177 96.35269 0.00292 0.00000 0.00000 0.00000 - C 1.34911 -0.15305 -0.10894 0.06536 0.00870 -0.01585 -613.51982 -715.43385 -618.42774 -0.00549 0.00000 0.00000 0.00000 - C 7.79251 1.10248 -0.19883 -0.02600 0.03044 0.00115 -133.17026 61.75375 -460.40186 0.00131 0.00000 0.00000 0.00000 - C 0.66562 1.06350 -0.12451 0.02405 0.02013 -0.00634 -973.89761 323.04610 -237.60114 0.01540 0.00000 0.00000 0.00000 - C 1.44998 0.09822 10.30752 0.00068 -0.01388 0.00213 1126.59217 -854.36936 78.38896 0.01792 0.00000 0.00000 0.00000 - C 4.26871 0.10115 10.09357 0.02607 -0.04064 0.02007 -507.15629 625.27031 -186.07207 -0.00110 0.00000 0.00000 0.00000 - C 2.17316 1.28929 10.32058 -0.00874 0.04425 0.00263 -632.09909 -353.02548 813.45177 -0.02019 0.00000 0.00000 0.00000 - C 3.61068 1.29481 10.22324 -0.06001 0.01355 -0.00240 755.10144 348.27740 12.78701 0.03265 0.00000 0.00000 0.00000 - C 7.10294 2.38788 -0.22537 -0.03452 -0.03479 -0.01143 -218.19347 528.68616 441.78223 -0.01422 0.00000 0.00000 0.00000 - C 1.41867 2.28362 -0.24616 -0.03578 0.03846 0.02090 -166.74424 -154.64617 98.76656 -0.01403 0.00000 0.00000 0.00000 - C 7.78210 3.59383 -0.20249 -0.00181 0.00151 -0.00584 49.90312 -1788.87947 -800.97628 0.01194 0.00000 0.00000 0.00000 - C 0.68128 3.54607 -0.14303 0.00628 -0.01517 -0.01024 -35.13730 1287.19258 -799.29536 -0.00079 0.00000 0.00000 0.00000 - C 1.45140 2.56712 10.42408 -0.00036 -0.02426 -0.01414 252.20907 -36.63795 -1564.07086 -0.02038 0.00000 0.00000 0.00000 - C 4.24289 2.52124 10.20314 0.04314 0.03457 0.00172 204.88752 -103.54273 1462.69621 -0.00838 0.00000 0.00000 0.00000 - C 2.14617 3.78593 10.31212 -0.00143 -0.00629 -0.00809 -605.71997 -617.82956 -368.28188 0.02234 0.00000 0.00000 0.00000 - C 3.53185 3.77117 10.15145 0.03485 0.00013 0.00705 378.67239 702.12426 720.22691 -0.01422 0.00000 0.00000 0.00000 - C 2.86645 -0.08233 -0.27045 -0.07692 -0.02847 -0.00069 311.62937 -833.59460 -172.86833 -0.00114 0.00000 0.00000 0.00000 - C 5.65283 -0.00947 -0.44999 -0.00202 -0.02919 0.00714 -196.91987 891.54708 65.14010 -0.00476 0.00000 0.00000 0.00000 - C 3.50762 1.12883 -0.26462 0.04220 0.04969 -0.01703 -174.41917 357.54690 -405.27190 0.00225 0.00000 0.00000 0.00000 - C 4.95829 1.23248 -0.34467 -0.03984 -0.06577 -0.00766 -41.41632 392.78697 1583.17677 0.01055 0.00000 0.00000 0.00000 - C 5.69234 0.11034 10.22540 0.02113 -0.01625 -0.00046 779.86127 -31.48379 1607.82805 -0.01129 0.00000 0.00000 0.00000 - C 0.04741 0.07712 10.31032 -0.01980 0.02991 0.01219 567.51492 167.95206 -1463.19105 -0.00871 0.00000 0.00000 0.00000 - C 6.45244 1.33035 10.38588 -0.03005 -0.00859 -0.01945 10.90605 21.29487 -969.42778 -0.00055 0.00000 0.00000 0.00000 - C -0.64426 1.34101 10.42885 -0.01703 -0.01901 -0.01071 -78.72733 977.87203 434.85499 -0.00408 0.00000 0.00000 0.00000 - C 2.81433 2.38295 -0.31749 -0.00076 -0.02711 -0.00373 376.02997 -845.38187 -223.87793 0.00496 0.00000 0.00000 0.00000 - C 5.63211 2.40883 -0.35754 0.05710 0.04055 -0.00657 -889.75200 -432.93137 -644.43876 0.00903 0.00000 0.00000 0.00000 - C 3.50687 3.61363 -0.50521 0.03332 0.00006 0.02430 -1050.94153 1066.06294 710.79003 -0.00448 0.00000 0.00000 0.00000 - C 4.96607 3.64911 -0.54333 -0.02816 0.00326 0.01975 269.90715 -568.89852 554.91080 -0.01344 0.00000 0.00000 0.00000 - C 5.69959 2.53981 10.27448 -0.00451 0.00562 0.00028 1447.43499 -87.11676 238.39275 -0.00321 0.00000 0.00000 0.00000 - C 0.01058 2.59149 10.42258 0.03328 -0.03140 -0.00331 -30.25854 965.76359 339.08586 0.01166 0.00000 0.00000 0.00000 - C 6.40757 3.77167 10.25666 -0.01325 0.01746 -0.00064 -260.07911 -1042.40047 -362.47543 0.00098 0.00000 0.00000 0.00000 - C 7.82768 3.78348 10.28746 -0.00383 0.01487 0.01279 723.25111 -418.93680 18.04669 0.00657 0.00000 0.00000 0.00000 -32 -time= 352.000 (fs) Energy= -186.52419 (Hartree) Temperature= 711.438 (Given Temp.= 747.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04899 -0.09213 -0.32315 0.02362 0.00110 0.01076 -601.94161 208.51230 153.28720 -0.00116 0.00000 0.00000 0.00000 - C 1.34546 -0.16017 -0.11608 0.06658 0.02786 -0.01504 -365.32114 -711.57257 -713.90596 -0.00590 0.00000 0.00000 0.00000 - C 7.79002 1.10441 -0.20360 -0.03046 0.02769 0.00289 -249.28672 193.33160 -476.71131 0.00397 0.00000 0.00000 0.00000 - C 0.65645 1.06773 -0.12726 0.03341 0.01442 -0.00658 -917.02155 423.04950 -275.35098 0.01266 0.00000 0.00000 0.00000 - C 1.46179 0.08870 10.30843 -0.01523 -0.00527 0.00103 1181.31283 -952.42614 91.01079 0.02149 0.00000 0.00000 0.00000 - C 4.26451 0.10597 10.09248 0.03870 -0.04342 0.02348 -420.24310 482.15453 -109.73745 -0.00022 0.00000 0.00000 0.00000 - C 2.16618 1.28746 10.32920 0.00521 0.04456 -0.00236 -698.14449 -182.11842 862.04957 -0.02344 0.00000 0.00000 0.00000 - C 3.61604 1.29902 10.22327 -0.06999 0.01437 0.00044 536.01620 421.60454 3.22575 0.03420 0.00000 0.00000 0.00000 - C 7.09919 2.39193 -0.22124 -0.03765 -0.04805 -0.01473 -374.24702 405.84007 413.76669 -0.01170 0.00000 0.00000 0.00000 - C 1.41541 2.28363 -0.24425 -0.03161 0.03931 0.01865 -325.76062 0.89783 191.72703 -0.01695 0.00000 0.00000 0.00000 - C 7.78255 3.57518 -0.21112 -0.00444 0.03010 -0.00452 44.54557 -1864.84799 -862.54234 0.01105 0.00000 0.00000 0.00000 - C 0.68118 3.55889 -0.15182 0.00294 -0.03785 -0.00964 -10.17212 1282.24902 -879.40105 0.00377 0.00000 0.00000 0.00000 - C 1.45403 2.56571 10.40713 -0.00705 -0.02812 -0.00768 262.27995 -140.95060 -1695.85375 -0.01850 0.00000 0.00000 0.00000 - C 4.24685 2.52162 10.21851 0.04688 0.04065 -0.00128 396.80524 37.90013 1537.31105 -0.01159 0.00000 0.00000 0.00000 - C 2.13977 3.77920 10.30792 0.01667 -0.00398 -0.00928 -639.66451 -672.90142 -419.45231 0.02430 0.00000 0.00000 0.00000 - C 3.53729 3.77852 10.15928 0.02757 -0.00822 0.00729 543.50642 734.98648 783.20061 -0.01671 0.00000 0.00000 0.00000 - C 2.86645 -0.09226 -0.27228 -0.08214 -0.00562 0.00191 0.63683 -992.40385 -183.73844 -0.00068 0.00000 0.00000 0.00000 - C 5.65069 -0.00138 -0.44901 -0.00181 -0.04015 0.00950 -214.52817 809.09907 98.33582 -0.00500 0.00000 0.00000 0.00000 - C 3.50758 1.13467 -0.26958 0.04070 0.03401 -0.01378 -3.95511 584.15276 -495.93337 0.00102 0.00000 0.00000 0.00000 - C 4.95617 1.23380 -0.32843 -0.04319 -0.06725 -0.01239 -211.84802 132.67026 1623.65338 0.01288 0.00000 0.00000 0.00000 - C 5.70139 0.10933 10.24220 0.00811 -0.01948 -0.00818 905.11901 -101.66559 1679.89302 -0.01674 0.00000 0.00000 0.00000 - C 0.05251 0.08015 10.29553 -0.02090 0.02964 0.01714 509.87166 302.20268 -1478.98247 -0.01503 0.00000 0.00000 0.00000 - C 6.45128 1.33021 10.37492 -0.01994 -0.01077 -0.01288 -115.70673 -14.08900 -1096.32106 0.00406 0.00000 0.00000 0.00000 - C -0.64580 1.35043 10.43294 -0.01184 -0.02708 -0.01467 -154.39649 942.47152 409.59118 -0.00816 0.00000 0.00000 0.00000 - C 2.81823 2.37296 -0.31999 -0.01126 -0.01279 -0.00315 390.10708 -998.97304 -249.93353 0.00413 0.00000 0.00000 0.00000 - C 5.62522 2.40602 -0.36456 0.06301 0.04596 -0.00174 -689.18770 -281.34525 -701.89817 0.01008 0.00000 0.00000 0.00000 - C 3.49728 3.62478 -0.49675 0.04727 -0.02367 0.02069 -958.39505 1115.37823 846.29723 -0.00071 0.00000 0.00000 0.00000 - C 4.96770 3.64330 -0.53669 -0.03506 0.01505 0.01740 163.24525 -581.30836 663.99775 -0.01745 0.00000 0.00000 0.00000 - C 5.71454 2.53914 10.27699 -0.02330 0.00184 -0.00104 1494.99584 -67.38112 250.55670 0.00131 0.00000 0.00000 0.00000 - C 0.01167 2.60026 10.42599 0.03687 -0.04186 -0.00498 109.10374 877.38774 340.72318 0.01613 0.00000 0.00000 0.00000 - C 6.40429 3.76151 10.25284 0.00126 0.03004 0.00320 -328.08079 -1016.55065 -381.86654 0.00083 0.00000 0.00000 0.00000 - C 7.83509 3.77972 10.28819 -0.01288 0.02706 0.00965 740.35533 -375.35428 73.00176 0.00806 0.00000 0.00000 0.00000 -32 -time= 353.000 (fs) Energy= -186.51632 (Hartree) Temperature= 734.147 (Given Temp.= 746.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04369 -0.08990 -0.32110 0.02821 -0.00483 0.00862 -529.99279 222.85909 205.93133 -0.00522 0.00000 0.00000 0.00000 - C 1.34445 -0.16644 -0.12418 0.06558 0.04629 -0.01403 -100.63529 -626.79074 -810.72938 -0.00621 0.00000 0.00000 0.00000 - C 7.78612 1.10760 -0.20847 -0.03257 0.02315 0.00476 -389.74556 319.45914 -486.64540 0.00625 0.00000 0.00000 0.00000 - C 0.64827 1.07276 -0.13042 0.04056 0.00904 -0.00681 -818.32661 503.71956 -316.00113 0.00916 0.00000 0.00000 0.00000 - C 1.47351 0.07851 10.30942 -0.03064 0.00513 -0.00015 1171.78390 -1019.00283 99.57090 0.02401 0.00000 0.00000 0.00000 - C 4.26175 0.10918 10.09232 0.04807 -0.04230 0.02699 -276.07439 320.86725 -15.53511 0.00036 0.00000 0.00000 0.00000 - C 2.15909 1.28744 10.33812 0.01797 0.04174 -0.00744 -708.55223 -2.07322 892.13502 -0.02544 0.00000 0.00000 0.00000 - C 3.61869 1.30404 10.22332 -0.07445 0.01440 0.00309 264.82034 501.96864 5.23887 0.03389 0.00000 0.00000 0.00000 - C 7.09369 2.39415 -0.21753 -0.03932 -0.05835 -0.01776 -550.95297 221.43096 370.64554 -0.00813 0.00000 0.00000 0.00000 - C 1.41066 2.28530 -0.24145 -0.02569 0.03829 0.01582 -474.62653 167.22135 279.50670 -0.01937 0.00000 0.00000 0.00000 - C 7.78283 3.55694 -0.22034 -0.00552 0.05684 -0.00304 27.83314 -1824.18083 -921.76667 0.00959 0.00000 0.00000 0.00000 - C 0.68119 3.57071 -0.16143 -0.00161 -0.05872 -0.00872 1.78425 1181.71196 -961.09845 0.00849 0.00000 0.00000 0.00000 - C 1.45647 2.56304 10.38905 -0.01339 -0.03043 -0.00117 244.62487 -266.48692 -1807.20387 -0.01576 0.00000 0.00000 0.00000 - C 4.25299 2.52373 10.23455 0.04759 0.04337 -0.00429 613.58977 211.62564 1603.35117 -0.01447 0.00000 0.00000 0.00000 - C 2.13379 3.77199 10.30314 0.03452 -0.00154 -0.01013 -598.88897 -721.02417 -478.22458 0.02530 0.00000 0.00000 0.00000 - C 3.54414 3.78587 10.16779 0.01970 -0.01657 0.00731 685.41273 734.37609 850.44484 -0.01814 0.00000 0.00000 0.00000 - C 2.86298 -0.10288 -0.27413 -0.08412 0.02002 0.00429 -346.82907 -1062.32487 -184.20751 -0.00061 0.00000 0.00000 0.00000 - C 5.64837 0.00539 -0.44758 -0.00167 -0.04994 0.01188 -232.14817 676.83177 143.08219 -0.00469 0.00000 0.00000 0.00000 - C 3.50926 1.14222 -0.27535 0.03633 0.01427 -0.01005 168.03990 755.18034 -577.30025 0.00049 0.00000 0.00000 0.00000 - C 4.95212 1.23235 -0.31196 -0.04159 -0.06267 -0.01733 -404.41345 -145.66204 1646.70454 0.01402 0.00000 0.00000 0.00000 - C 5.71120 0.10744 10.25943 -0.00506 -0.02181 -0.01596 981.50148 -188.82861 1723.34086 -0.02137 0.00000 0.00000 0.00000 - C 0.05696 0.08456 10.28078 -0.02111 0.02736 0.02210 445.15726 441.64524 -1475.22978 -0.02067 0.00000 0.00000 0.00000 - C 6.44923 1.32961 10.36290 -0.00879 -0.01276 -0.00613 -205.46205 -60.33204 -1201.80655 0.00800 0.00000 0.00000 0.00000 - C -0.64792 1.35915 10.43661 -0.00680 -0.03368 -0.01864 -211.69461 871.69985 366.56809 -0.01187 0.00000 0.00000 0.00000 - C 2.82184 2.36196 -0.32274 -0.02172 0.00414 -0.00245 360.59455 -1099.54123 -274.87779 0.00318 0.00000 0.00000 0.00000 - C 5.62067 2.40502 -0.37198 0.06364 0.04538 0.00323 -454.67834 -99.99271 -741.89183 0.00988 0.00000 0.00000 0.00000 - C 3.48925 3.63545 -0.48701 0.05902 -0.04875 0.01684 -802.96806 1067.06586 973.14446 0.00343 0.00000 0.00000 0.00000 - C 4.96793 3.63785 -0.52901 -0.03963 0.02593 0.01493 22.51527 -544.67128 768.47654 -0.02025 0.00000 0.00000 0.00000 - C 5.72920 2.53851 10.27957 -0.04144 -0.00238 -0.00210 1465.90433 -62.74899 257.79564 0.00621 0.00000 0.00000 0.00000 - C 0.01437 2.60767 10.42935 0.03815 -0.05062 -0.00681 270.15171 741.08512 335.48845 0.01997 0.00000 0.00000 0.00000 - C 6.40091 3.75214 10.24898 0.01657 0.04227 0.00709 -338.00163 -936.74122 -386.09598 0.00112 0.00000 0.00000 0.00000 - C 7.84229 3.77694 10.28936 -0.02078 0.03773 0.00632 720.27722 -278.34617 117.18912 0.00885 0.00000 0.00000 0.00000 -32 -time= 354.000 (fs) Energy= -186.50737 (Hartree) Temperature= 744.432 (Given Temp.= 745.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03934 -0.08777 -0.31858 0.03097 -0.00989 0.00612 -435.37072 212.83118 251.99773 -0.00895 0.00000 0.00000 0.00000 - C 1.34617 -0.17104 -0.13326 0.06156 0.06168 -0.01288 172.15057 -460.18457 -907.96264 -0.00634 0.00000 0.00000 0.00000 - C 7.78067 1.11193 -0.21336 -0.03183 0.01699 0.00665 -545.73033 432.33332 -489.28161 0.00807 0.00000 0.00000 0.00000 - C 0.64142 1.07842 -0.13402 0.04489 0.00436 -0.00707 -684.91913 565.49079 -359.61483 0.00527 0.00000 0.00000 0.00000 - C 1.48448 0.06806 10.31046 -0.04426 0.01666 -0.00139 1096.86066 -1044.88285 103.53715 0.02523 0.00000 0.00000 0.00000 - C 4.26089 0.11075 10.09330 0.05346 -0.03709 0.03048 -85.59179 156.85833 97.89908 0.00048 0.00000 0.00000 0.00000 - C 2.15243 1.28919 10.34714 0.02898 0.03557 -0.01246 -665.62112 174.44196 902.27498 -0.02602 0.00000 0.00000 0.00000 - C 3.61831 1.30991 10.22351 -0.07287 0.01351 0.00549 -37.83673 586.31516 18.53481 0.03148 0.00000 0.00000 0.00000 - C 7.08626 2.39400 -0.21440 -0.03869 -0.06395 -0.02047 -743.04424 -15.11701 312.78930 -0.00376 0.00000 0.00000 0.00000 - C 1.40461 2.28867 -0.23786 -0.01857 0.03544 0.01244 -605.49733 337.04100 359.44358 -0.02103 0.00000 0.00000 0.00000 - C 7.78289 3.54025 -0.23011 -0.00585 0.07935 -0.00144 5.77781 -1668.84118 -977.69072 0.00746 0.00000 0.00000 0.00000 - C 0.68115 3.58059 -0.17186 -0.00642 -0.07544 -0.00745 -4.96110 988.44523 -1042.88201 0.01281 0.00000 0.00000 0.00000 - C 1.45847 2.55897 10.37009 -0.01865 -0.03060 0.00510 199.39775 -407.67475 -1896.56167 -0.01209 0.00000 0.00000 0.00000 - C 4.26143 2.52778 10.25115 0.04492 0.04226 -0.00740 843.58782 404.99316 1660.02093 -0.01682 0.00000 0.00000 0.00000 - C 2.12898 3.76438 10.29771 0.05046 0.00102 -0.01051 -480.77779 -761.19885 -543.44341 0.02518 0.00000 0.00000 0.00000 - C 3.55215 3.79285 10.17700 0.01202 -0.02448 0.00708 800.76542 698.54929 921.03340 -0.01819 0.00000 0.00000 0.00000 - C 2.85579 -0.11315 -0.27587 -0.08221 0.04472 0.00599 -718.95325 -1027.21074 -174.69647 -0.00098 0.00000 0.00000 0.00000 - C 5.64587 0.01036 -0.44558 -0.00174 -0.05792 0.01423 -250.06583 497.12589 199.99633 -0.00384 0.00000 0.00000 0.00000 - C 3.51255 1.15073 -0.28182 0.02915 -0.00744 -0.00599 329.58918 850.81090 -646.79334 0.00108 0.00000 0.00000 0.00000 - C 4.94613 1.22817 -0.29546 -0.03470 -0.05235 -0.02259 -599.24472 -417.61591 1650.21366 0.01388 0.00000 0.00000 0.00000 - C 5.72126 0.10454 10.27679 -0.01749 -0.02293 -0.02349 1005.93712 -289.91843 1736.25543 -0.02484 0.00000 0.00000 0.00000 - C 0.06073 0.09034 10.26627 -0.02065 0.02326 0.02688 376.62184 578.01398 -1450.64564 -0.02520 0.00000 0.00000 0.00000 - C 6.44671 1.32844 10.35006 0.00229 -0.01434 0.00051 -252.25897 -117.12519 -1283.90027 0.01110 0.00000 0.00000 0.00000 - C -0.65042 1.36685 10.43966 -0.00188 -0.03870 -0.02249 -250.33110 769.89051 304.76139 -0.01489 0.00000 0.00000 0.00000 - C 2.82469 2.35063 -0.32572 -0.03139 0.02260 -0.00149 285.52728 -1133.34530 -298.09907 0.00224 0.00000 0.00000 0.00000 - C 5.61860 2.40590 -0.37961 0.05882 0.03880 0.00839 -206.62880 87.35985 -762.89819 0.00846 0.00000 0.00000 0.00000 - C 3.48335 3.64456 -0.47612 0.06746 -0.07192 0.01311 -590.73562 910.60860 1089.77908 0.00724 0.00000 0.00000 0.00000 - C 4.96649 3.63325 -0.52033 -0.04162 0.03507 0.01247 -144.11996 -460.39371 867.50253 -0.02160 0.00000 0.00000 0.00000 - C 5.74279 2.53775 10.28218 -0.05753 -0.00636 -0.00285 1359.00462 -75.73635 260.90774 0.01113 0.00000 0.00000 0.00000 - C 0.01881 2.61329 10.43257 0.03646 -0.05649 -0.00891 444.19130 561.50071 322.30061 0.02278 0.00000 0.00000 0.00000 - C 6.39807 3.74412 10.24524 0.03134 0.05311 0.01092 -283.69346 -801.63757 -374.15542 0.00185 0.00000 0.00000 0.00000 - C 7.84895 3.77562 10.29085 -0.02651 0.04556 0.00305 665.97062 -131.72746 149.37758 0.00883 0.00000 0.00000 0.00000 -32 -time= 355.000 (fs) Energy= -186.49972 (Hartree) Temperature= 756.431 (Given Temp.= 744.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03609 -0.08596 -0.31568 0.03193 -0.01415 0.00335 -324.66036 180.91717 289.68423 -0.01208 0.00000 0.00000 0.00000 - C 1.35058 -0.17324 -0.14331 0.05346 0.07190 -0.01160 440.69809 -220.71838 -1004.92486 -0.00615 0.00000 0.00000 0.00000 - C 7.77361 1.11717 -0.21820 -0.02805 0.00938 0.00853 -705.90064 524.41379 -484.03793 0.00948 0.00000 0.00000 0.00000 - C 0.63615 1.08452 -0.13808 0.04602 0.00058 -0.00731 -526.99519 610.36798 -406.33373 0.00131 0.00000 0.00000 0.00000 - C 1.49409 0.05783 10.31148 -0.05495 0.02827 -0.00268 960.86432 -1023.27176 102.48673 0.02510 0.00000 0.00000 0.00000 - C 4.26226 0.11082 10.09561 0.05470 -0.02823 0.03381 136.63202 7.26160 231.45018 0.00006 0.00000 0.00000 0.00000 - C 2.14669 1.29252 10.35606 0.03791 0.02626 -0.01726 -574.13348 333.11302 891.75308 -0.02515 0.00000 0.00000 0.00000 - C 3.61483 1.31662 10.22393 -0.06526 0.01161 0.00776 -347.92716 670.89393 42.63067 0.02700 0.00000 0.00000 0.00000 - C 7.07684 2.39113 -0.21199 -0.03484 -0.06332 -0.02282 -941.47197 -286.41818 240.78516 0.00112 0.00000 0.00000 0.00000 - C 1.39748 2.29370 -0.23357 -0.01088 0.03096 0.00868 -712.37909 502.75296 428.89819 -0.02154 0.00000 0.00000 0.00000 - C 7.78270 3.52614 -0.24041 -0.00649 0.09560 0.00027 -18.71766 -1411.12931 -1029.48933 0.00454 0.00000 0.00000 0.00000 - C 0.68082 3.58775 -0.18309 -0.01030 -0.08568 -0.00587 -32.36338 715.46152 -1123.16393 0.01614 0.00000 0.00000 0.00000 - C 1.45976 2.55340 10.35045 -0.02223 -0.02812 0.01106 129.81217 -556.23101 -1963.64825 -0.00755 0.00000 0.00000 0.00000 - C 4.27216 2.53381 10.26821 0.03879 0.03728 -0.01064 1073.10437 602.73852 1706.33443 -0.01844 0.00000 0.00000 0.00000 - C 2.12608 3.75645 10.29157 0.06284 0.00377 -0.01039 -289.73714 -792.49129 -613.31674 0.02376 0.00000 0.00000 0.00000 - C 3.56104 3.79913 10.18694 0.00517 -0.03137 0.00654 889.06967 627.63753 994.04409 -0.01669 0.00000 0.00000 0.00000 - C 2.84479 -0.12201 -0.27745 -0.07499 0.06432 0.00646 -1100.41360 -886.03922 -157.50723 -0.00180 0.00000 0.00000 0.00000 - C 5.64318 0.01311 -0.44288 -0.00202 -0.06357 0.01651 -269.11049 275.27668 269.55004 -0.00255 0.00000 0.00000 0.00000 - C 3.51724 1.15932 -0.28884 0.01914 -0.02884 -0.00182 468.36118 859.11472 -702.40271 0.00299 0.00000 0.00000 0.00000 - C 4.93839 1.22158 -0.27914 -0.02284 -0.03784 -0.02810 -774.07347 -658.66395 1631.78372 0.01262 0.00000 0.00000 0.00000 - C 5.73105 0.10053 10.29397 -0.02839 -0.02249 -0.03053 978.98378 -400.51853 1718.03694 -0.02690 0.00000 0.00000 0.00000 - C 0.06379 0.09738 10.25222 -0.01971 0.01760 0.03133 306.85561 703.43143 -1404.76726 -0.02827 0.00000 0.00000 0.00000 - C 6.44416 1.32661 10.33664 0.01235 -0.01536 0.00688 -254.33776 -183.27516 -1341.78012 0.01323 0.00000 0.00000 0.00000 - C 7.86688 1.37327 10.44189 0.00285 -0.04206 -0.02612 -269.99683 642.12616 223.83484 -0.01692 0.00000 0.00000 0.00000 - C 2.82635 2.33972 -0.32890 -0.03927 0.04099 -0.00025 166.06148 -1090.71895 -318.34866 0.00141 0.00000 0.00000 0.00000 - C 5.61893 2.40845 -0.38724 0.04896 0.02744 0.01378 32.60544 255.59435 -763.07688 0.00601 0.00000 0.00000 0.00000 - C 3.48002 3.65104 -0.46415 0.07092 -0.08949 0.01002 -332.89748 648.85247 1196.18602 0.00985 0.00000 0.00000 0.00000 - C 4.96322 3.62991 -0.51073 -0.04094 0.04168 0.01014 -326.93456 -333.54561 960.83622 -0.02137 0.00000 0.00000 0.00000 - C 5.75458 2.53669 10.28479 -0.07007 -0.00934 -0.00325 1179.13970 -106.17457 261.03311 0.01569 0.00000 0.00000 0.00000 - C 0.02501 2.61678 10.43557 0.03130 -0.05849 -0.01136 619.25687 348.74626 299.67161 0.02425 0.00000 0.00000 0.00000 - C 6.39643 3.73798 10.24178 0.04421 0.06119 0.01457 -164.32922 -614.40135 -345.45163 0.00290 0.00000 0.00000 0.00000 - C 7.85480 3.77617 10.29254 -0.02939 0.04948 0.00000 584.93477 54.89717 169.25000 0.00792 0.00000 0.00000 0.00000 -32 -time= 356.000 (fs) Energy= -186.49515 (Hartree) Temperature= 785.474 (Given Temp.= 743.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03404 -0.08466 -0.31250 0.03111 -0.01769 0.00043 -204.69218 129.51485 317.40573 -0.01442 0.00000 0.00000 0.00000 - C 1.35745 -0.17251 -0.15432 0.04014 0.07550 -0.01026 687.48594 73.21715 -1100.85867 -0.00545 0.00000 0.00000 0.00000 - C 7.76503 1.12306 -0.22291 -0.02130 0.00063 0.01031 -857.53101 588.58581 -470.47680 0.01062 0.00000 0.00000 0.00000 - C 0.63258 1.09094 -0.14264 0.04397 -0.00225 -0.00757 -356.86944 641.30770 -456.19273 -0.00256 0.00000 0.00000 0.00000 - C 1.50182 0.04831 10.31244 -0.06182 0.03865 -0.00400 773.22476 -951.43332 95.99482 0.02363 0.00000 0.00000 0.00000 - C 4.26600 0.10970 10.09947 0.05192 -0.01684 0.03680 374.46058 -111.84529 385.33071 -0.00092 0.00000 0.00000 0.00000 - C 2.14229 1.29712 10.36467 0.04449 0.01435 -0.02177 -440.50198 459.76008 860.37064 -0.02287 0.00000 0.00000 0.00000 - C 3.60843 1.32413 10.22471 -0.05219 0.00879 0.00994 -640.27683 751.33824 77.47624 0.02077 0.00000 0.00000 0.00000 - C 7.06551 2.38546 -0.21044 -0.02716 -0.05569 -0.02485 -1132.82189 -567.70686 155.51258 0.00628 0.00000 0.00000 0.00000 - C 1.38957 2.30027 -0.22871 -0.00307 0.02501 0.00461 -791.66132 657.22099 485.67328 -0.02049 0.00000 0.00000 0.00000 - C 7.78223 3.51541 -0.25117 -0.00829 0.10448 0.00216 -47.03520 -1072.49608 -1076.33223 0.00070 0.00000 0.00000 0.00000 - C 0.68005 3.59161 -0.19510 -0.01238 -0.08786 -0.00388 -77.44782 386.35915 -1200.38239 0.01803 0.00000 0.00000 0.00000 - C 1.46018 2.54639 10.33037 -0.02356 -0.02265 0.01666 41.80851 -701.17993 -2008.47894 -0.00223 0.00000 0.00000 0.00000 - C 4.28503 2.54170 10.28562 0.02934 0.02889 -0.01410 1287.32839 788.62733 1741.00481 -0.01908 0.00000 0.00000 0.00000 - C 2.12571 3.74832 10.28472 0.07055 0.00693 -0.00976 -37.38144 -813.52517 -685.85818 0.02098 0.00000 0.00000 0.00000 - C 3.57056 3.80437 10.19762 -0.00041 -0.03674 0.00573 952.46354 524.19510 1068.15997 -0.01364 0.00000 0.00000 0.00000 - C 2.83010 -0.12856 -0.27882 -0.06066 0.07559 0.00544 -1469.03187 -655.24108 -137.46378 -0.00292 0.00000 0.00000 0.00000 - C 5.64027 0.01331 -0.43936 -0.00246 -0.06643 0.01872 -290.21613 19.15921 352.01311 -0.00107 0.00000 0.00000 0.00000 - C 3.52295 1.16709 -0.29627 0.00601 -0.04764 0.00223 571.20931 777.20497 -742.83794 0.00621 0.00000 0.00000 0.00000 - C 4.92932 1.21309 -0.26325 -0.00698 -0.02137 -0.03374 -906.84270 -849.50130 1589.10065 0.01053 0.00000 0.00000 0.00000 - C 5.74010 0.09539 10.31066 -0.03726 -0.02017 -0.03686 904.57751 -514.37718 1669.07792 -0.02748 0.00000 0.00000 0.00000 - C 0.06617 0.10548 10.23885 -0.01842 0.01072 0.03536 237.81294 810.71452 -1337.74076 -0.02965 0.00000 0.00000 0.00000 - C 6.44202 1.32404 10.32289 0.02044 -0.01562 0.01292 -213.96067 -256.82603 -1375.27135 0.01433 0.00000 0.00000 0.00000 - C 7.86417 1.37821 10.44313 0.00736 -0.04369 -0.02941 -270.51000 494.13365 123.80169 -0.01779 0.00000 0.00000 0.00000 - C 2.82643 2.33004 -0.33224 -0.04427 0.05750 0.00131 7.65689 -968.18056 -334.23959 0.00070 0.00000 0.00000 0.00000 - C 5.62134 2.41229 -0.39465 0.03479 0.01339 0.01929 241.26956 383.62724 -740.35990 0.00289 0.00000 0.00000 0.00000 - C 3.47953 3.65405 -0.45121 0.06784 -0.09826 0.00785 -48.36193 300.51777 1294.43917 0.01057 0.00000 0.00000 0.00000 - C 4.95806 3.62819 -0.50024 -0.03750 0.04503 0.00800 -515.41004 -172.75368 1048.64398 -0.01960 0.00000 0.00000 0.00000 - C 5.76396 2.53518 10.28738 -0.07775 -0.01050 -0.00336 937.69798 -150.63448 259.52188 0.01944 0.00000 0.00000 0.00000 - C 0.03281 2.61795 10.43822 0.02254 -0.05614 -0.01417 780.58492 117.56794 265.62823 0.02421 0.00000 0.00000 0.00000 - C 6.39658 3.73414 10.23878 0.05397 0.06515 0.01797 15.06167 -384.17253 -299.87002 0.00412 0.00000 0.00000 0.00000 - C 7.85968 3.77884 10.29432 -0.02906 0.04888 -0.00267 487.90998 266.82180 177.20787 0.00616 0.00000 0.00000 0.00000 -32 -time= 357.000 (fs) Energy= -186.49395 (Hartree) Temperature= 840.454 (Given Temp.= 742.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03322 -0.08406 -0.30916 0.02867 -0.02066 -0.00245 -82.55373 60.69163 334.00932 -0.01585 0.00000 0.00000 0.00000 - C 1.36635 -0.16855 -0.16627 0.02091 0.07225 -0.00882 889.09393 395.98531 -1195.10719 -0.00410 0.00000 0.00000 0.00000 - C 7.75516 1.12924 -0.22739 -0.01193 -0.00899 0.01183 -987.30831 618.49871 -448.56976 0.01153 0.00000 0.00000 0.00000 - C 0.63071 1.09755 -0.14774 0.03913 -0.00416 -0.00776 -187.35275 661.48765 -509.24159 -0.00638 0.00000 0.00000 0.00000 - C 1.50730 0.04000 10.31328 -0.06435 0.04654 -0.00532 547.51394 -831.95747 83.61225 0.02092 0.00000 0.00000 0.00000 - C 4.27212 0.10782 10.10506 0.04555 -0.00437 0.03924 611.43252 -188.24538 558.91196 -0.00244 0.00000 0.00000 0.00000 - C 2.13956 1.30253 10.37275 0.04842 0.00078 -0.02583 -272.67220 541.75496 808.17967 -0.01932 0.00000 0.00000 0.00000 - C 3.59952 1.33236 10.22594 -0.03455 0.00518 0.01215 -890.66525 823.30400 123.21314 0.01332 0.00000 0.00000 0.00000 - C 7.05251 2.37716 -0.20986 -0.01570 -0.04146 -0.02654 -1300.10504 -829.54057 57.66072 0.01153 0.00000 0.00000 0.00000 - C 1.38116 2.30820 -0.22344 0.00449 0.01776 0.00029 -841.27150 793.42718 527.71437 -0.01759 0.00000 0.00000 0.00000 - C 7.78139 3.50861 -0.26234 -0.01146 0.10591 0.00429 -84.27813 -680.13710 -1116.90001 -0.00409 0.00000 0.00000 0.00000 - C 0.67871 3.59194 -0.20782 -0.01247 -0.08145 -0.00164 -133.40838 32.57986 -1272.23952 0.01825 0.00000 0.00000 0.00000 - C 1.45962 2.53810 10.31006 -0.02225 -0.01421 0.02191 -55.92149 -829.42995 -2030.86799 0.00364 0.00000 0.00000 0.00000 - C 4.29974 2.55117 10.30324 0.01692 0.01791 -0.01763 1471.01825 947.32713 1762.00187 -0.01856 0.00000 0.00000 0.00000 - C 2.12830 3.74010 10.27713 0.07283 0.01068 -0.00863 259.32441 -821.83861 -758.80042 0.01680 0.00000 0.00000 0.00000 - C 3.58051 3.80830 10.20904 -0.00459 -0.04000 0.00468 994.79789 393.04069 1141.92826 -0.00923 0.00000 0.00000 0.00000 - C 2.81216 -0.13222 -0.28003 -0.03784 0.07724 0.00297 -1793.61612 -365.77930 -120.73900 -0.00394 0.00000 0.00000 0.00000 - C 5.63713 0.01070 -0.43489 -0.00295 -0.06619 0.02087 -314.05417 -260.94455 447.59319 0.00034 0.00000 0.00000 0.00000 - C 3.52918 1.17321 -0.30395 -0.01031 -0.06183 0.00584 623.08675 611.63908 -767.69801 0.01032 0.00000 0.00000 0.00000 - C 4.91954 1.20330 -0.24805 0.01131 -0.00523 -0.03916 -978.32303 -979.21897 1520.01395 0.00792 0.00000 0.00000 0.00000 - C 5.74799 0.08916 10.32657 -0.04358 -0.01577 -0.04226 788.83461 -623.50294 1590.47039 -0.02659 0.00000 0.00000 0.00000 - C 0.06788 0.11442 10.22635 -0.01685 0.00289 0.03895 170.88989 893.57944 -1249.98582 -0.02925 0.00000 0.00000 0.00000 - C 6.44065 1.32069 10.30905 0.02591 -0.01497 0.01857 -137.39604 -334.76711 -1384.18717 0.01435 0.00000 0.00000 0.00000 - C 7.86165 1.38153 10.44318 0.01148 -0.04354 -0.03227 -251.86859 332.19347 5.21966 -0.01741 0.00000 0.00000 0.00000 - C 2.82464 2.32234 -0.33568 -0.04533 0.07012 0.00320 -179.23156 -769.73560 -344.07019 -0.00004 0.00000 0.00000 0.00000 - C 5.62534 2.41687 -0.40157 0.01736 -0.00110 0.02462 399.61638 458.01529 -692.95097 -0.00049 0.00000 0.00000 0.00000 - C 3.48190 3.65304 -0.43733 0.05720 -0.09686 0.00658 236.36938 -101.22961 1387.64613 0.00909 0.00000 0.00000 0.00000 - C 4.95108 3.62828 -0.48893 -0.03122 0.04456 0.00609 -697.89592 9.73848 1131.10061 -0.01650 0.00000 0.00000 0.00000 - C 5.77048 2.53316 10.28996 -0.07943 -0.00926 -0.00326 652.22539 -202.01867 257.41986 0.02206 0.00000 0.00000 0.00000 - C 0.04193 2.61681 10.44040 0.01061 -0.04973 -0.01728 912.07973 -114.49218 218.07136 0.02269 0.00000 0.00000 0.00000 - C 6.39902 3.73287 10.23641 0.05967 0.06400 0.02104 244.06472 -126.35234 -237.62615 0.00531 0.00000 0.00000 0.00000 - C 7.86355 3.78370 10.29606 -0.02565 0.04389 -0.00485 387.57442 485.92747 174.21707 0.00372 0.00000 0.00000 0.00000 -32 -time= 358.000 (fs) Energy= -186.49446 (Hartree) Temperature= 918.027 (Given Temp.= 741.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03357 -0.08430 -0.30578 0.02475 -0.02307 -0.00522 34.94516 -23.91688 338.86634 -0.01640 0.00000 0.00000 0.00000 - C 1.37652 -0.16136 -0.17914 -0.00409 0.06312 -0.00728 1017.82574 719.42399 -1286.51672 -0.00193 0.00000 0.00000 0.00000 - C 7.74433 1.13533 -0.23158 -0.00054 -0.01906 0.01301 -1082.51812 608.52173 -418.81094 0.01216 0.00000 0.00000 0.00000 - C 0.63040 1.10429 -0.15339 0.03201 -0.00529 -0.00785 -30.37983 673.88055 -565.06209 -0.01031 0.00000 0.00000 0.00000 - C 1.51030 0.03327 10.31393 -0.06233 0.05110 -0.00668 300.22318 -672.87634 64.99315 0.01712 0.00000 0.00000 0.00000 - C 4.28043 0.10567 10.11256 0.03609 0.00751 0.04103 831.73554 -215.24277 750.23825 -0.00443 0.00000 0.00000 0.00000 - C 2.13876 1.30823 10.38010 0.04941 -0.01325 -0.02929 -80.30898 569.62294 735.68831 -0.01470 0.00000 0.00000 0.00000 - C 3.58875 1.34119 10.22774 -0.01348 0.00089 0.01439 -1077.14141 882.51850 180.22744 0.00523 0.00000 0.00000 0.00000 - C 7.03826 2.36674 -0.21038 -0.00126 -0.02212 -0.02782 -1425.42780 -1042.42445 -51.85925 0.01678 0.00000 0.00000 0.00000 - C 1.37255 2.31725 -0.21791 0.01160 0.00932 -0.00406 -860.42417 904.48283 552.94536 -0.01281 0.00000 0.00000 0.00000 - C 7.78002 3.50598 -0.27383 -0.01547 0.10074 0.00664 -136.53745 -263.15937 -1149.29807 -0.00961 0.00000 0.00000 0.00000 - C 0.67679 3.58883 -0.22119 -0.01119 -0.06720 0.00073 -192.20216 -310.30395 -1336.78679 0.01679 0.00000 0.00000 0.00000 - C 1.45810 2.52883 10.28976 -0.01813 -0.00340 0.02669 -152.52351 -927.11464 -2030.20389 0.00975 0.00000 0.00000 0.00000 - C 4.31583 2.56183 10.32091 0.00201 0.00537 -0.02107 1609.22313 1066.00900 1767.40056 -0.01678 0.00000 0.00000 0.00000 - C 2.13409 3.73196 10.26883 0.06954 0.01513 -0.00706 579.03053 -813.93723 -829.62255 0.01136 0.00000 0.00000 0.00000 - C 3.59072 3.81072 10.22117 -0.00730 -0.04063 0.00332 1020.50289 241.75465 1213.56954 -0.00387 0.00000 0.00000 0.00000 - C 2.79182 -0.13278 -0.28117 -0.00642 0.07036 -0.00039 -2034.90724 -55.75655 -113.57862 -0.00431 0.00000 0.00000 0.00000 - C 5.63373 0.00517 -0.42932 -0.00321 -0.06258 0.02292 -340.75578 -552.63847 556.21333 0.00150 0.00000 0.00000 0.00000 - C 3.53526 1.17699 -0.31172 -0.02925 -0.07006 0.00895 607.72389 377.93764 -777.72028 0.01450 0.00000 0.00000 0.00000 - C 4.90979 1.19284 -0.23382 0.03013 0.00879 -0.04409 -974.83712 -1045.71926 1423.39633 0.00507 0.00000 0.00000 0.00000 - C 5.75439 0.08197 10.34141 -0.04709 -0.00922 -0.04672 640.33771 -718.43870 1483.97553 -0.02432 0.00000 0.00000 0.00000 - C 0.06895 0.12388 10.21493 -0.01503 -0.00553 0.04199 107.37061 946.30384 -1141.88293 -0.02712 0.00000 0.00000 0.00000 - C 6.44031 1.31656 10.29537 0.02837 -0.01329 0.02385 -34.05554 -413.20819 -1368.34648 0.01328 0.00000 0.00000 0.00000 - C 7.85951 1.38316 10.44188 0.01511 -0.04171 -0.03455 -214.72935 163.16692 -130.90044 -0.01585 0.00000 0.00000 0.00000 - C 2.82085 2.31726 -0.33914 -0.04188 0.07736 0.00547 -379.03674 -508.11665 -346.04457 -0.00102 0.00000 0.00000 0.00000 - C 5.63025 2.42161 -0.40778 -0.00225 -0.01417 0.02937 491.14011 474.11940 -620.19873 -0.00374 0.00000 0.00000 0.00000 - C 3.48679 3.64788 -0.42255 0.03927 -0.08611 0.00566 488.91690 -515.34510 1478.43073 0.00568 0.00000 0.00000 0.00000 - C 4.94247 3.63027 -0.47685 -0.02225 0.03997 0.00430 -861.55687 198.60682 1208.19020 -0.01236 0.00000 0.00000 0.00000 - C 5.77394 2.53066 10.29251 -0.07452 -0.00564 -0.00314 345.93137 -250.31043 255.37349 0.02335 0.00000 0.00000 0.00000 - C 0.05192 2.61351 10.44195 -0.00358 -0.04006 -0.02047 998.29979 -329.94100 154.96676 0.01983 0.00000 0.00000 0.00000 - C 6.40410 3.73426 10.23481 0.06081 0.05746 0.02375 507.44187 138.55471 -159.34348 0.00628 0.00000 0.00000 0.00000 - C 7.86652 3.79063 10.29768 -0.01975 0.03533 -0.00661 296.69365 693.54645 161.70054 0.00087 0.00000 0.00000 0.00000 -32 -time= 359.000 (fs) Energy= -186.49384 (Hartree) Temperature= 1002.155 (Given Temp.= 740.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03498 -0.08552 -0.30246 0.01950 -0.02481 -0.00782 141.01017 -122.42666 331.64070 -0.01618 0.00000 0.00000 0.00000 - C 1.38697 -0.15118 -0.19287 -0.03380 0.04994 -0.00556 1044.95200 1017.45924 -1373.38483 0.00105 0.00000 0.00000 0.00000 - C 7.73301 1.14087 -0.23540 0.01208 -0.02897 0.01377 -1132.05603 554.55733 -382.10538 0.01235 0.00000 0.00000 0.00000 - C 0.63144 1.11110 -0.15962 0.02320 -0.00583 -0.00780 103.52397 680.91359 -622.86175 -0.01445 0.00000 0.00000 0.00000 - C 1.51080 0.02840 10.31433 -0.05600 0.05194 -0.00809 49.98529 -486.34650 39.64253 0.01245 0.00000 0.00000 0.00000 - C 4.29064 0.10374 10.12212 0.02418 0.01743 0.04201 1020.50015 -192.93472 956.35911 -0.00683 0.00000 0.00000 0.00000 - C 2.14001 1.31362 10.38654 0.04710 -0.02646 -0.03206 124.92253 538.51188 644.08543 -0.00925 0.00000 0.00000 0.00000 - C 3.57694 1.35043 10.23023 0.00976 -0.00398 0.01669 -1181.10781 924.77397 248.91992 -0.00284 0.00000 0.00000 0.00000 - C 7.02333 2.35492 -0.21210 0.01479 0.00005 -0.02864 -1492.97321 -1181.38075 -171.61347 0.02190 0.00000 0.00000 0.00000 - C 1.36406 2.32708 -0.21231 0.01821 -0.00015 -0.00832 -848.96673 983.30579 559.95760 -0.00645 0.00000 0.00000 0.00000 - C 7.77794 3.50749 -0.28555 -0.01937 0.09039 0.00918 -207.88034 150.94072 -1171.35711 -0.01542 0.00000 0.00000 0.00000 - C 0.67431 3.58276 -0.23511 -0.00976 -0.04691 0.00307 -247.89612 -607.73758 -1392.01669 0.01392 0.00000 0.00000 0.00000 - C 1.45574 2.51901 10.26970 -0.01134 0.00872 0.03073 -235.76976 -981.95883 -2006.03071 0.01565 0.00000 0.00000 0.00000 - C 4.33271 2.57318 10.33847 -0.01465 -0.00762 -0.02418 1687.94897 1135.19532 1755.52795 -0.01370 0.00000 0.00000 0.00000 - C 2.14307 3.72411 10.25987 0.06096 0.02017 -0.00507 898.06784 -785.52817 -895.62770 0.00503 0.00000 0.00000 0.00000 - C 3.60106 3.81152 10.23398 -0.00866 -0.03828 0.00173 1034.19859 80.65740 1280.59677 0.00188 0.00000 0.00000 0.00000 - C 2.77031 -0.13039 -0.28237 0.03189 0.05786 -0.00388 -2150.82957 239.07570 -120.15212 -0.00358 0.00000 0.00000 0.00000 - C 5.63003 -0.00324 -0.42255 -0.00291 -0.05551 0.02481 -369.21372 -841.15226 677.34017 0.00238 0.00000 0.00000 0.00000 - C 3.54036 1.17797 -0.31946 -0.04918 -0.07185 0.01148 510.66650 98.44383 -773.82277 0.01772 0.00000 0.00000 0.00000 - C 4.90089 1.18230 -0.22083 0.04709 0.01968 -0.04834 -890.11827 -1054.23275 1299.28220 0.00206 0.00000 0.00000 0.00000 - C 5.75908 0.07408 10.35492 -0.04753 -0.00077 -0.05023 469.33379 -788.77268 1351.38312 -0.02076 0.00000 0.00000 0.00000 - C 0.06944 0.13352 10.20478 -0.01282 -0.01415 0.04433 48.55150 964.24421 -1014.30698 -0.02345 0.00000 0.00000 0.00000 - C 6.44115 1.31168 10.28209 0.02766 -0.01050 0.02876 84.29146 -487.41181 -1327.27696 0.01112 0.00000 0.00000 0.00000 - C 7.85790 1.38311 10.43905 0.01797 -0.03819 -0.03615 -160.27430 -5.94417 -282.54425 -0.01330 0.00000 0.00000 0.00000 - C 2.81512 2.31523 -0.34253 -0.03401 0.07831 0.00796 -572.53016 -203.45778 -338.01658 -0.00237 0.00000 0.00000 0.00000 - C 5.63528 2.42596 -0.41301 -0.02279 -0.02486 0.03329 503.04929 434.94388 -523.15261 -0.00653 0.00000 0.00000 0.00000 - C 3.49355 3.63887 -0.40688 0.01582 -0.06868 0.00459 676.14795 -901.63903 1566.89894 0.00111 0.00000 0.00000 0.00000 - C 4.93254 3.63403 -0.46405 -0.01079 0.03125 0.00261 -993.16141 376.14870 1279.13202 -0.00751 0.00000 0.00000 0.00000 - C 5.77440 2.52781 10.29504 -0.06291 -0.00030 -0.00311 46.20574 -285.05995 253.30200 0.02324 0.00000 0.00000 0.00000 - C 0.06218 2.60837 10.44271 -0.01879 -0.02831 -0.02354 1026.73432 -513.58123 75.27345 0.01586 0.00000 0.00000 0.00000 - C 6.41196 3.73813 10.23416 0.05726 0.04610 0.02599 786.50301 387.32700 -65.94256 0.00691 0.00000 0.00000 0.00000 - C 7.86878 3.79936 10.29908 -0.01213 0.02426 -0.00796 226.18438 873.06633 140.87057 -0.00202 0.00000 0.00000 0.00000 -32 -time= 360.000 (fs) Energy= -186.48946 (Hartree) Temperature= 1071.064 (Given Temp.= 739.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03727 -0.08784 -0.29934 0.01309 -0.02558 -0.01008 229.09393 -232.15417 312.27157 -0.01524 0.00000 0.00000 0.00000 - C 1.39643 -0.13848 -0.20741 -0.06571 0.03465 -0.00383 945.32419 1270.07629 -1453.40596 0.00453 0.00000 0.00000 0.00000 - C 7.72174 1.14542 -0.23880 0.02501 -0.03794 0.01402 -1127.67374 455.15764 -339.74251 0.01192 0.00000 0.00000 0.00000 - C 0.63350 1.11794 -0.16643 0.01335 -0.00594 -0.00761 205.65695 684.33723 -681.44427 -0.01865 0.00000 0.00000 0.00000 - C 1.50896 0.02553 10.31440 -0.04584 0.04940 -0.00954 -184.27044 -287.17875 7.08569 0.00720 0.00000 0.00000 0.00000 - C 4.30228 0.10247 10.13385 0.01053 0.02451 0.04209 1164.52878 -127.32549 1172.94378 -0.00956 0.00000 0.00000 0.00000 - C 2.14329 1.31811 10.39190 0.04130 -0.03755 -0.03412 328.82085 449.04044 535.26131 -0.00333 0.00000 0.00000 0.00000 - C 3.56505 1.35989 10.23353 0.03377 -0.00932 0.01889 -1188.55545 946.03053 329.54852 -0.01020 0.00000 0.00000 0.00000 - C 7.00841 2.34263 -0.21509 0.03081 0.02263 -0.02888 -1492.03071 -1229.77138 -299.56701 0.02662 0.00000 0.00000 0.00000 - C 1.35599 2.33731 -0.20683 0.02431 -0.01033 -0.01238 -807.06808 1023.13182 547.86461 0.00087 0.00000 0.00000 0.00000 - C 7.77496 3.51287 -0.29735 -0.02209 0.07621 0.01167 -298.18976 538.56819 -1180.85672 -0.02101 0.00000 0.00000 0.00000 - C 0.67132 3.57445 -0.24947 -0.00933 -0.02255 0.00524 -299.27024 -830.67511 -1436.39234 0.01022 0.00000 0.00000 0.00000 - C 1.45281 2.50915 10.25011 -0.00222 0.02089 0.03407 -293.33027 -985.57439 -1958.97445 0.02084 0.00000 0.00000 0.00000 - C 4.34967 2.58468 10.35573 -0.03229 -0.02023 -0.02686 1695.60793 1149.77991 1725.71072 -0.00941 0.00000 0.00000 0.00000 - C 2.15499 3.71678 10.25034 0.04789 0.02548 -0.00277 1192.25854 -732.75221 -953.91758 -0.00174 0.00000 0.00000 0.00000 - C 3.61146 3.81075 10.24738 -0.00889 -0.03291 -0.00014 1040.20124 -77.55325 1340.59223 0.00743 0.00000 0.00000 0.00000 - C 2.74926 -0.12546 -0.28378 0.07334 0.04297 -0.00678 -2104.80542 493.06615 -141.51667 -0.00164 0.00000 0.00000 0.00000 - C 5.62607 -0.01434 -0.41445 -0.00180 -0.04514 0.02640 -396.70076 -1110.00887 809.86393 0.00298 0.00000 0.00000 0.00000 - C 3.54361 1.17597 -0.32704 -0.06743 -0.06779 0.01358 324.17841 -200.67813 -757.25999 0.01920 0.00000 0.00000 0.00000 - C 4.89361 1.17215 -0.20934 0.05990 0.02720 -0.05172 -728.05051 -1014.55957 1148.76414 -0.00123 0.00000 0.00000 0.00000 - C 5.76197 0.06584 10.36687 -0.04483 0.00909 -0.05278 288.08608 -824.47669 1195.02675 -0.01605 0.00000 0.00000 0.00000 - C 0.06940 0.14297 10.19609 -0.01017 -0.02268 0.04588 -3.53602 944.21497 -869.04772 -0.01857 0.00000 0.00000 0.00000 - C 6.44320 1.30617 10.26949 0.02402 -0.00670 0.03314 204.49378 -551.78893 -1260.58608 0.00796 0.00000 0.00000 0.00000 - C 7.85699 1.38143 10.43458 0.01983 -0.03315 -0.03699 -91.05963 -167.31501 -446.74258 -0.01001 0.00000 0.00000 0.00000 - C 2.80773 2.31641 -0.34571 -0.02270 0.07304 0.01060 -739.60471 118.59585 -318.35077 -0.00411 0.00000 0.00000 0.00000 - C 5.63956 2.42944 -0.41705 -0.04282 -0.03276 0.03628 427.57650 347.94389 -404.23322 -0.00874 0.00000 0.00000 0.00000 - C 3.50126 3.62658 -0.39037 -0.01038 -0.04765 0.00304 770.74524 -1228.53801 1650.72458 -0.00354 0.00000 0.00000 0.00000 - C 4.92174 3.63927 -0.45063 0.00244 0.01882 0.00094 -1079.58878 523.50070 1342.77952 -0.00217 0.00000 0.00000 0.00000 - C 5.77223 2.52483 10.29755 -0.04526 0.00572 -0.00322 -217.34359 -298.06501 250.57502 0.02181 0.00000 0.00000 0.00000 - C 0.07208 2.60183 10.44250 -0.03348 -0.01574 -0.02628 989.70638 -654.18873 -20.98770 0.01107 0.00000 0.00000 0.00000 - C 6.42257 3.74411 10.23456 0.04927 0.03135 0.02771 1060.49473 597.78455 40.98228 0.00713 0.00000 0.00000 0.00000 - C -0.64938 3.80948 10.30022 -0.00361 0.01185 -0.00902 184.30457 1011.37555 113.03089 -0.00457 0.00000 0.00000 0.00000 -32 -time= 361.000 (fs) Energy= -186.48034 (Hartree) Temperature= 1107.999 (Given Temp.= 738.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04020 -0.09133 -0.29652 0.00581 -0.02496 -0.01195 292.96701 -348.71731 281.59912 -0.01358 0.00000 0.00000 0.00000 - C 1.40347 -0.12384 -0.22265 -0.09557 0.01886 -0.00229 704.43571 1464.36457 -1524.86706 0.00795 0.00000 0.00000 0.00000 - C 7.71108 1.14855 -0.24173 0.03711 -0.04503 0.01373 -1065.20627 312.61947 -293.64705 0.01067 0.00000 0.00000 0.00000 - C 0.63619 1.12480 -0.17382 0.00300 -0.00594 -0.00728 269.72574 685.33358 -739.48623 -0.02247 0.00000 0.00000 0.00000 - C 1.50511 0.02463 10.31407 -0.03271 0.04414 -0.01095 -384.38986 -89.96995 -32.90007 0.00164 0.00000 0.00000 0.00000 - C 4.31482 0.10218 10.14780 -0.00413 0.02837 0.04122 1253.16190 -28.87659 1394.79630 -0.01237 0.00000 0.00000 0.00000 - C 2.14845 1.32119 10.39601 0.03203 -0.04550 -0.03553 515.31836 307.92440 411.78386 0.00269 0.00000 0.00000 0.00000 - C 3.55414 1.36932 10.23774 0.05719 -0.01497 0.02081 -1091.45849 942.74811 421.61203 -0.01638 0.00000 0.00000 0.00000 - C 6.99422 2.33081 -0.21942 0.04533 0.04334 -0.02864 -1418.96778 -1181.16341 -432.71933 0.03048 0.00000 0.00000 0.00000 - C 1.34864 2.34750 -0.20166 0.02984 -0.02062 -0.01606 -735.34316 1018.52110 516.47009 0.00841 0.00000 0.00000 0.00000 - C 7.77093 3.52167 -0.30912 -0.02288 0.05934 0.01395 -402.61221 880.14543 -1176.65127 -0.02580 0.00000 0.00000 0.00000 - C 0.66782 3.56488 -0.26416 -0.01055 0.00371 0.00715 -349.95431 -957.23560 -1469.02587 0.00638 0.00000 0.00000 0.00000 - C 1.44967 2.49980 10.23121 0.00852 0.03178 0.03684 -313.82405 -935.01080 -1889.99637 0.02479 0.00000 0.00000 0.00000 - C 4.36591 2.59576 10.37251 -0.04979 -0.03177 -0.02895 1624.02867 1108.29977 1678.10353 -0.00411 0.00000 0.00000 0.00000 - C 2.16939 3.71025 10.24032 0.03151 0.03063 -0.00024 1439.37774 -653.24475 -1001.94306 -0.00844 0.00000 0.00000 0.00000 - C 3.62188 3.80856 10.26129 -0.00851 -0.02470 -0.00220 1042.28176 -219.12080 1390.91742 0.01228 0.00000 0.00000 0.00000 - C 2.73050 -0.11853 -0.28554 0.11230 0.02817 -0.00852 -1875.87200 692.89192 -175.54109 0.00110 0.00000 0.00000 0.00000 - C 5.62187 -0.02777 -0.40493 0.00039 -0.03173 0.02751 -419.35312 -1342.39000 951.79461 0.00335 0.00000 0.00000 0.00000 - C 3.54413 1.17103 -0.33432 -0.08099 -0.05922 0.01545 52.40054 -493.90875 -728.92561 0.01867 0.00000 0.00000 0.00000 - C 4.88858 1.16277 -0.19959 0.06657 0.03167 -0.05436 -503.34952 -938.49993 974.46311 -0.00500 0.00000 0.00000 0.00000 - C 5.76307 0.05766 10.37705 -0.03897 0.01956 -0.05436 110.16955 -817.51871 1018.01576 -0.01047 0.00000 0.00000 0.00000 - C 0.06894 0.15181 10.18901 -0.00689 -0.03078 0.04656 -46.52874 884.58887 -708.87821 -0.01285 0.00000 0.00000 0.00000 - C 6.44633 1.30016 10.25780 0.01793 -0.00196 0.03698 313.45626 -600.96644 -1168.95849 0.00400 0.00000 0.00000 0.00000 - C 7.85688 1.37830 10.42839 0.02045 -0.02677 -0.03691 -10.97082 -313.32644 -619.62900 -0.00623 0.00000 0.00000 0.00000 - C 2.79909 2.32072 -0.34857 -0.00968 0.06234 0.01315 -863.34862 430.85252 -285.87387 -0.00603 0.00000 0.00000 0.00000 - C 5.64219 2.43167 -0.41972 -0.06055 -0.03808 0.03838 263.43467 223.16219 -266.82921 -0.01027 0.00000 0.00000 0.00000 - C 3.50882 3.61182 -0.37311 -0.03619 -0.02547 0.00089 756.29797 -1475.98944 1726.22320 -0.00726 0.00000 0.00000 0.00000 - C 4.91064 3.64549 -0.43665 0.01612 0.00351 -0.00073 -1110.38323 622.72259 1397.74312 0.00341 0.00000 0.00000 0.00000 - C 5.76807 2.52198 10.30001 -0.02289 0.01130 -0.00350 -416.29747 -285.25855 246.45913 0.01921 0.00000 0.00000 0.00000 - C 0.08094 2.59438 10.44117 -0.04622 -0.00340 -0.02862 886.29902 -745.36967 -132.57724 0.00576 0.00000 0.00000 0.00000 - C 6.43565 3.75163 10.23616 0.03737 0.01504 0.02883 1308.41431 752.62837 159.23278 0.00694 0.00000 0.00000 0.00000 - C -0.64761 3.82048 10.30101 0.00501 -0.00090 -0.00978 176.09045 1099.76422 79.23497 -0.00646 0.00000 0.00000 0.00000 -32 -time= 362.000 (fs) Energy= -186.46777 (Hartree) Temperature= 1110.122 (Given Temp.= 737.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04347 -0.09599 -0.29411 -0.00203 -0.02254 -0.01333 327.52564 -465.71837 240.97510 -0.01112 0.00000 0.00000 0.00000 - C 1.40674 -0.10790 -0.23853 -0.11785 0.00359 -0.00116 326.79260 1594.26188 -1587.25657 0.01040 0.00000 0.00000 0.00000 - C 7.70163 1.14989 -0.24419 0.04720 -0.04924 0.01291 -945.91145 134.01360 -246.10284 0.00855 0.00000 0.00000 0.00000 - C 0.63911 1.13164 -0.18178 -0.00728 -0.00602 -0.00681 291.64985 684.04057 -795.71573 -0.02523 0.00000 0.00000 0.00000 - C 1.49976 0.02556 10.31327 -0.01756 0.03707 -0.01226 -535.22592 92.58913 -80.17135 -0.00391 0.00000 0.00000 0.00000 - C 4.32761 0.10307 10.16396 -0.01903 0.02929 0.03939 1279.06959 89.44504 1616.26557 -0.01493 0.00000 0.00000 0.00000 - C 2.15513 1.32246 10.39878 0.02002 -0.04962 -0.03646 667.85614 127.20492 276.50252 0.00854 0.00000 0.00000 0.00000 - C 3.54525 1.37845 10.24298 0.07856 -0.02074 0.02242 -888.61184 912.35461 523.62799 -0.02125 0.00000 0.00000 0.00000 - C 6.98144 2.32042 -0.22510 0.05703 0.06035 -0.02805 -1277.31336 -1039.65915 -568.18686 0.03295 0.00000 0.00000 0.00000 - C 1.34229 2.35717 -0.19700 0.03447 -0.03000 -0.01930 -635.22081 966.96030 466.67431 0.01532 0.00000 0.00000 0.00000 - C 7.76581 3.53328 -0.32071 -0.02141 0.04039 0.01582 -512.74752 1160.10749 -1158.70784 -0.02902 0.00000 0.00000 0.00000 - C 0.66376 3.55513 -0.27906 -0.01335 0.02986 0.00871 -406.41678 -974.68651 -1489.76878 0.00295 0.00000 0.00000 0.00000 - C 1.44678 2.49146 10.21320 0.01978 0.04041 0.03929 -288.80522 -833.62472 -1800.40739 0.02714 0.00000 0.00000 0.00000 - C 4.38061 2.60589 10.38865 -0.06585 -0.04190 -0.03050 1470.72479 1012.96123 1614.22127 0.00181 0.00000 0.00000 0.00000 - C 2.18560 3.70478 10.22994 0.01324 0.03510 0.00247 1621.63006 -546.96280 -1037.62291 -0.01465 0.00000 0.00000 0.00000 - C 3.63231 3.80525 10.27559 -0.00810 -0.01430 -0.00432 1042.47306 -330.59208 1429.64604 0.01612 0.00000 0.00000 0.00000 - C 2.71582 -0.11018 -0.28771 0.14206 0.01457 -0.00887 -1468.32041 835.31695 -217.50275 0.00381 0.00000 0.00000 0.00000 - C 5.61755 -0.04299 -0.39393 0.00354 -0.01597 0.02807 -432.20591 -1522.21591 1100.29801 0.00358 0.00000 0.00000 0.00000 - C 3.54127 1.16343 -0.34122 -0.08725 -0.04764 0.01737 -286.40739 -760.04159 -689.20416 0.01637 0.00000 0.00000 0.00000 - C 4.88617 1.15439 -0.19180 0.06597 0.03364 -0.05634 -240.73306 -837.70586 779.39099 -0.00932 0.00000 0.00000 0.00000 - C 5.76257 0.05003 10.38530 -0.03014 0.02964 -0.05491 -49.91936 -763.46273 824.46859 -0.00438 0.00000 0.00000 0.00000 - C 0.06817 0.15967 10.18363 -0.00294 -0.03804 0.04626 -77.13148 785.67754 -537.59850 -0.00669 0.00000 0.00000 0.00000 - C 6.45033 1.29386 10.24726 0.01012 0.00340 0.04016 399.68239 -629.95553 -1053.88257 -0.00041 0.00000 0.00000 0.00000 - C 7.85763 1.37393 10.42042 0.01973 -0.01931 -0.03596 74.68226 -436.73271 -796.35189 -0.00219 0.00000 0.00000 0.00000 - C 2.78975 2.32780 -0.35097 0.00312 0.04751 0.01552 -933.87451 707.94592 -240.50203 -0.00776 0.00000 0.00000 0.00000 - C 5.64237 2.43238 -0.42087 -0.07414 -0.04137 0.03978 17.84787 70.72729 -114.69586 -0.01107 0.00000 0.00000 0.00000 - C 3.51512 3.59548 -0.35522 -0.05875 -0.00352 -0.00169 630.20373 -1634.07081 1789.51177 -0.00941 0.00000 0.00000 0.00000 - C 4.89983 3.65208 -0.42222 0.02863 -0.01364 -0.00237 -1080.91679 658.99236 1442.86232 0.00899 0.00000 0.00000 0.00000 - C 5.76280 2.51950 10.30242 0.00223 0.01555 -0.00388 -526.92554 -247.58442 240.16395 0.01567 0.00000 0.00000 0.00000 - C 0.08817 2.58652 10.43859 -0.05569 0.00799 -0.03062 722.52536 -785.42590 -257.60606 0.00024 0.00000 0.00000 0.00000 - C 6.45076 3.76005 10.23902 0.02229 -0.00102 0.02925 1510.76525 841.88249 285.90783 0.00635 0.00000 0.00000 0.00000 - C -0.64558 3.83181 10.30142 0.01314 -0.01345 -0.01023 203.25877 1133.95777 40.76782 -0.00745 0.00000 0.00000 0.00000 -32 -time= 363.000 (fs) Energy= -186.45467 (Hartree) Temperature= 1090.105 (Given Temp.= 736.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04676 -0.10173 -0.29219 -0.01011 -0.01776 -0.01415 329.20668 -574.78795 192.42249 -0.00781 0.00000 0.00000 0.00000 - C 1.40516 -0.09131 -0.25494 -0.12694 -0.01099 -0.00046 -157.83952 1658.75940 -1641.40041 0.01101 0.00000 0.00000 0.00000 - C 7.69386 1.14920 -0.24619 0.05425 -0.04967 0.01159 -777.04549 -68.56606 -199.57602 0.00563 0.00000 0.00000 0.00000 - C 0.64181 1.13843 -0.19027 -0.01701 -0.00631 -0.00628 270.14997 679.94985 -849.03489 -0.02612 0.00000 0.00000 0.00000 - C 1.49350 0.02807 10.31192 -0.00152 0.02905 -0.01344 -625.53230 251.10043 -134.18533 -0.00914 0.00000 0.00000 0.00000 - C 4.33999 0.10522 10.18228 -0.03334 0.02781 0.03665 1238.86011 215.20545 1831.73234 -0.01691 0.00000 0.00000 0.00000 - C 2.16285 1.32169 10.40010 0.00647 -0.04976 -0.03713 772.64681 -77.20195 131.93806 0.01394 0.00000 0.00000 0.00000 - C 3.53939 1.38698 10.24932 0.09638 -0.02641 0.02373 -586.30142 853.55352 633.93883 -0.02490 0.00000 0.00000 0.00000 - C 6.97067 2.31223 -0.23214 0.06494 0.07247 -0.02721 -1077.43432 -818.52693 -703.64435 0.03344 0.00000 0.00000 0.00000 - C 1.33718 2.36588 -0.19300 0.03761 -0.03717 -0.02199 -510.15523 870.98055 400.07480 0.02077 0.00000 0.00000 0.00000 - C 7.75962 3.54693 -0.33199 -0.01776 0.01969 0.01717 -618.50560 1365.66957 -1128.26331 -0.02995 0.00000 0.00000 0.00000 - C 0.65901 3.54633 -0.29405 -0.01680 0.05390 0.00993 -475.03557 -879.55345 -1499.44208 0.00019 0.00000 0.00000 0.00000 - C 1.44463 2.48457 10.19629 0.03051 0.04623 0.04169 -214.67542 -689.83079 -1691.33209 0.02771 0.00000 0.00000 0.00000 - C 4.39301 2.61458 10.40401 -0.07889 -0.05042 -0.03156 1239.89767 868.46022 1536.15137 0.00793 0.00000 0.00000 0.00000 - C 2.20288 3.70061 10.21935 -0.00545 0.03844 0.00528 1727.53564 -416.57732 -1059.47511 -0.02010 0.00000 0.00000 0.00000 - C 3.64272 3.80124 10.29015 -0.00828 -0.00252 -0.00645 1040.82650 -400.88514 1455.80143 0.01890 0.00000 0.00000 0.00000 - C 2.70664 -0.10095 -0.29033 0.15620 0.00228 -0.00787 -917.37032 922.38333 -261.53928 0.00571 0.00000 0.00000 0.00000 - C 5.61324 -0.05935 -0.38141 0.00755 0.00134 0.02793 -430.71890 -1636.47147 1252.23761 0.00375 0.00000 0.00000 0.00000 - C 3.53465 1.15359 -0.34759 -0.08482 -0.03423 0.01941 -661.60457 -983.64619 -637.71483 0.01300 0.00000 0.00000 0.00000 - C 4.88646 1.14716 -0.18613 0.05821 0.03355 -0.05771 28.82676 -722.43488 566.96114 -0.01402 0.00000 0.00000 0.00000 - C 5.76079 0.04340 10.39149 -0.01873 0.03839 -0.05436 -177.96907 -662.69021 619.44266 0.00179 0.00000 0.00000 0.00000 - C 0.06725 0.16617 10.18003 0.00172 -0.04418 0.04500 -91.84960 650.32305 -360.06824 -0.00047 0.00000 0.00000 0.00000 - C 6.45487 1.28750 10.23808 0.00151 0.00911 0.04263 454.61352 -635.22884 -917.97984 -0.00483 0.00000 0.00000 0.00000 - C 7.85923 1.36862 10.41070 0.01762 -0.01110 -0.03418 159.86269 -531.36746 -972.08341 0.00189 0.00000 0.00000 0.00000 - C 2.78026 2.33709 -0.35280 0.01391 0.02980 0.01756 -949.70432 929.38778 -182.83683 -0.00898 0.00000 0.00000 0.00000 - C 5.63944 2.43137 -0.42038 -0.08179 -0.04320 0.04064 -292.84119 -100.77010 48.71525 -0.01109 0.00000 0.00000 0.00000 - C 3.51915 3.57849 -0.33684 -0.07553 0.01779 -0.00469 403.09752 -1699.54217 1837.87589 -0.00983 0.00000 0.00000 0.00000 - C 4.88989 3.65830 -0.40745 0.03805 -0.03151 -0.00381 -994.19910 622.16396 1477.60933 0.01433 0.00000 0.00000 0.00000 - C 5.75746 2.51760 10.30473 0.02745 0.01813 -0.00428 -533.87372 -189.96845 231.28320 0.01148 0.00000 0.00000 0.00000 - C 0.09328 2.57876 10.43465 -0.06095 0.01790 -0.03228 511.13379 -776.24656 -394.19792 -0.00525 0.00000 0.00000 0.00000 - C 6.46727 3.76869 10.24319 0.00494 -0.01528 0.02899 1651.22962 863.70753 417.53894 0.00538 0.00000 0.00000 0.00000 - C -0.64293 3.84294 10.30141 0.02032 -0.02537 -0.01037 264.76836 1112.65125 -0.94942 -0.00743 0.00000 0.00000 0.00000 -32 -time= 364.000 (fs) Energy= -186.44411 (Hartree) Temperature= 1068.890 (Given Temp.= 735.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04972 -0.10839 -0.29080 -0.01830 -0.01027 -0.01425 295.97659 -665.12113 138.44310 -0.00364 0.00000 0.00000 0.00000 - C 1.39822 -0.07472 -0.27183 -0.11997 -0.02495 0.00005 -694.26164 1658.56352 -1688.68357 0.00930 0.00000 0.00000 0.00000 - C 7.68814 1.14642 -0.24776 0.05752 -0.04577 0.00982 -571.09646 -278.64335 -156.49171 0.00206 0.00000 0.00000 0.00000 - C 0.64387 1.14516 -0.19926 -0.02580 -0.00676 -0.00564 206.34871 672.28489 -898.81880 -0.02448 0.00000 0.00000 0.00000 - C 1.48701 0.03187 10.30998 0.01437 0.02080 -0.01441 -649.16039 379.82741 -194.21999 -0.01366 0.00000 0.00000 0.00000 - C 4.35133 0.10860 10.20264 -0.04614 0.02465 0.03320 1133.38342 337.71420 2035.99165 -0.01810 0.00000 0.00000 0.00000 - C 2.17106 1.31881 10.39990 -0.00681 -0.04604 -0.03768 821.17205 -287.89578 -20.05075 0.01857 0.00000 0.00000 0.00000 - C 3.53740 1.39465 10.25683 0.10903 -0.03190 0.02480 -198.47866 766.43244 750.91178 -0.02742 0.00000 0.00000 0.00000 - C 6.96232 2.30686 -0.24051 0.06848 0.07904 -0.02629 -834.97393 -537.37624 -837.16524 0.03147 0.00000 0.00000 0.00000 - C 1.33352 2.37327 -0.18981 0.03848 -0.04075 -0.02429 -366.57622 739.25665 318.97856 0.02413 0.00000 0.00000 0.00000 - C 7.75252 3.56179 -0.34287 -0.01215 -0.00247 0.01793 -709.99576 1485.96015 -1087.47654 -0.02817 0.00000 0.00000 0.00000 - C 0.65342 3.53956 -0.30905 -0.01976 0.07385 0.01091 -558.56750 -677.95151 -1499.25508 -0.00194 0.00000 0.00000 0.00000 - C 1.44371 2.47941 10.18066 0.03949 0.04914 0.04411 -92.69151 -515.13126 -1563.32942 0.02656 0.00000 0.00000 0.00000 - C 4.40245 2.62139 10.41847 -0.08709 -0.05731 -0.03220 943.52486 681.14169 1446.34102 0.01374 0.00000 0.00000 0.00000 - C 2.22040 3.69794 10.20868 -0.02317 0.04047 0.00819 1752.49658 -266.95178 -1066.64576 -0.02469 0.00000 0.00000 0.00000 - C 3.65307 3.79702 10.30484 -0.00964 0.00964 -0.00843 1034.93682 -422.54172 1469.02636 0.02073 0.00000 0.00000 0.00000 - C 2.70376 -0.09138 -0.29335 0.15109 -0.00924 -0.00589 -287.97058 957.42234 -301.76340 0.00633 0.00000 0.00000 0.00000 - C 5.60913 -0.07611 -0.36737 0.01209 0.01920 0.02697 -410.93634 -1676.09301 1403.93589 0.00384 0.00000 0.00000 0.00000 - C 3.52430 1.14205 -0.35333 -0.07371 -0.01945 0.02155 -1035.39981 -1154.31214 -573.98764 0.00949 0.00000 0.00000 0.00000 - C 4.88919 1.14115 -0.18272 0.04464 0.03165 -0.05828 273.65302 -601.77986 340.71361 -0.01879 0.00000 0.00000 0.00000 - C 5.75817 0.03820 10.39558 -0.00548 0.04503 -0.05275 -261.37478 -520.09322 408.69489 0.00762 0.00000 0.00000 0.00000 - C 0.06638 0.17100 10.17822 0.00700 -0.04878 0.04285 -87.15720 483.10252 -181.37767 0.00551 0.00000 0.00000 0.00000 - C 6.45961 1.28136 10.23043 -0.00696 0.01491 0.04424 473.54285 -614.58634 -764.67038 -0.00878 0.00000 0.00000 0.00000 - C 7.86161 1.36269 10.39928 0.01424 -0.00262 -0.03167 238.18567 -592.59670 -1142.21589 0.00579 0.00000 0.00000 0.00000 - C 2.77108 2.34789 -0.35394 0.02144 0.01029 0.01927 -917.60938 1080.00261 -114.26718 -0.00939 0.00000 0.00000 0.00000 - C 5.63300 2.42852 -0.41817 -0.08217 -0.04391 0.04109 -643.73734 -284.64785 220.40822 -0.01038 0.00000 0.00000 0.00000 - C 3.52013 3.56177 -0.31815 -0.08465 0.03850 -0.00803 97.69446 -1671.94885 1869.01622 -0.00888 0.00000 0.00000 0.00000 - C 4.88127 3.66338 -0.39242 0.04280 -0.04902 -0.00481 -862.14193 507.27934 1502.46444 0.01908 0.00000 0.00000 0.00000 - C 5.75312 2.51641 10.30693 0.04994 0.01914 -0.00444 -433.53606 -119.23339 219.74932 0.00684 0.00000 0.00000 0.00000 - C 0.09598 2.57153 10.42925 -0.06141 0.02613 -0.03384 269.81933 -722.68052 -540.40341 -0.01051 0.00000 0.00000 0.00000 - C 6.48445 3.77693 10.24870 -0.01359 -0.02674 0.02807 1717.64029 823.51828 550.59441 0.00414 0.00000 0.00000 0.00000 - C -0.63936 3.85331 10.30096 0.02606 -0.03647 -0.01017 357.29081 1037.07861 -44.44704 -0.00638 0.00000 0.00000 0.00000 -32 -time= 365.000 (fs) Energy= -186.43794 (Hartree) Temperature= 1064.568 (Given Temp.= 734.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.05199 -0.11563 -0.28998 -0.02651 -0.00013 -0.01365 226.65113 -724.36469 82.21326 0.00123 0.00000 0.00000 0.00000 - C 1.38608 -0.05878 -0.28912 -0.09829 -0.03843 0.00071 -1213.28661 1594.69622 -1729.76080 0.00548 0.00000 0.00000 0.00000 - C 7.68470 1.14165 -0.24895 0.05680 -0.03743 0.00763 -344.31522 -476.99552 -119.23489 -0.00197 0.00000 0.00000 0.00000 - C 0.64491 1.15176 -0.20870 -0.03338 -0.00721 -0.00499 103.42471 660.42714 -944.41296 -0.02007 0.00000 0.00000 0.00000 - C 1.48096 0.03663 10.30739 0.02908 0.01273 -0.01515 -604.87483 476.16758 -259.27753 -0.01713 0.00000 0.00000 0.00000 - C 4.36101 0.11309 10.22489 -0.05646 0.02051 0.02937 968.03395 449.13279 2224.73824 -0.01834 0.00000 0.00000 0.00000 - C 2.17919 1.31393 10.39812 -0.01779 -0.03891 -0.03814 812.77997 -487.63348 -178.22460 0.02216 0.00000 0.00000 0.00000 - C 3.53993 1.40116 10.26556 0.11510 -0.03708 0.02570 252.97437 651.67948 873.05862 -0.02894 0.00000 0.00000 0.00000 - C 6.95663 2.30466 -0.25019 0.06743 0.07994 -0.02520 -568.76736 -219.72723 -967.67512 0.02687 0.00000 0.00000 0.00000 - C 1.33137 2.37914 -0.18755 0.03641 -0.03971 -0.02639 -214.48475 586.78867 225.12359 0.02503 0.00000 0.00000 0.00000 - C 7.74474 3.57691 -0.35326 -0.00509 -0.02547 0.01806 -778.19584 1511.96863 -1039.03424 -0.02364 0.00000 0.00000 0.00000 - C 0.64687 3.53570 -0.32395 -0.02089 0.08805 0.01177 -654.92556 -385.46901 -1490.26709 -0.00379 0.00000 0.00000 0.00000 - C 1.44441 2.47619 10.16649 0.04578 0.04942 0.04641 70.31690 -322.08056 -1416.94781 0.02400 0.00000 0.00000 0.00000 - C 4.40847 2.62597 10.43194 -0.08894 -0.06250 -0.03256 602.11969 457.95541 1346.93914 0.01875 0.00000 0.00000 0.00000 - C 2.23739 3.69690 10.19809 -0.03884 0.04099 0.01124 1698.38853 -104.11111 -1058.43849 -0.02834 0.00000 0.00000 0.00000 - C 3.66327 3.79309 10.31953 -0.01253 0.02125 -0.01019 1019.92211 -392.51153 1469.66638 0.02173 0.00000 0.00000 0.00000 - C 2.70714 -0.08196 -0.29668 0.12768 -0.02107 -0.00350 337.34896 942.14794 -333.77942 0.00570 0.00000 0.00000 0.00000 - C 5.60543 -0.09248 -0.35186 0.01671 0.03641 0.02512 -370.36174 -1636.70508 1551.15013 0.00376 0.00000 0.00000 0.00000 - C 3.51060 1.12941 -0.35831 -0.05506 -0.00309 0.02349 -1369.16967 -1263.94552 -497.81916 0.00669 0.00000 0.00000 0.00000 - C 4.89386 1.13631 -0.18167 0.02723 0.02800 -0.05782 467.17389 -484.01835 105.12563 -0.02316 0.00000 0.00000 0.00000 - C 5.75527 0.03476 10.39756 0.00855 0.04911 -0.05015 -290.70011 -344.37023 197.93749 0.01277 0.00000 0.00000 0.00000 - C 0.06578 0.17391 10.17815 0.01271 -0.05152 0.03987 -59.98667 290.76874 -6.49637 0.01098 0.00000 0.00000 0.00000 - C 6.46417 1.27569 10.22445 -0.01441 0.02050 0.04489 456.02412 -567.22890 -598.22083 -0.01176 0.00000 0.00000 0.00000 - C 7.86465 1.35651 10.38625 0.00998 0.00562 -0.02867 303.61249 -618.03758 -1302.68140 0.00929 0.00000 0.00000 0.00000 - C 2.76258 2.35939 -0.35431 0.02498 -0.01013 0.02052 -850.29622 1149.49422 -36.39632 -0.00879 0.00000 0.00000 0.00000 - C 5.62297 2.42377 -0.41420 -0.07479 -0.04345 0.04101 -1003.36581 -475.39098 397.75113 -0.00897 0.00000 0.00000 0.00000 - C 3.51759 3.54625 -0.29934 -0.08510 0.05873 -0.01152 -254.16796 -1551.70385 1881.13431 -0.00716 0.00000 0.00000 0.00000 - C 4.87422 3.66652 -0.37723 0.04194 -0.06500 -0.00521 -704.09255 314.54192 1519.09546 0.02283 0.00000 0.00000 0.00000 - C 5.75077 2.51599 10.30899 0.06700 0.01907 -0.00421 -235.11863 -42.02925 206.53125 0.00181 0.00000 0.00000 0.00000 - C 0.09617 2.56522 10.42230 -0.05702 0.03252 -0.03531 19.44121 -630.98486 -695.24812 -0.01534 0.00000 0.00000 0.00000 - C 6.50147 3.78424 10.25551 -0.03207 -0.03499 0.02657 1702.79762 731.74953 681.54921 0.00275 0.00000 0.00000 0.00000 - C -0.63461 3.86241 10.30008 0.02976 -0.04668 -0.00968 475.09986 909.78946 -88.09869 -0.00440 0.00000 0.00000 0.00000 -32 -time= 366.000 (fs) Energy= -186.43630 (Hartree) Temperature= 1084.588 (Given Temp.= 733.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.05320 -0.12303 -0.28971 -0.03449 0.01212 -0.01231 120.71280 -740.32922 26.90972 0.00654 0.00000 0.00000 0.00000 - C 1.36959 -0.04410 -0.30676 -0.06712 -0.05132 0.00185 -1649.81346 1468.04315 -1763.61989 0.00035 0.00000 0.00000 0.00000 - C 7.68356 1.13521 -0.24985 0.05226 -0.02518 0.00507 -114.31734 -643.57538 -89.90576 -0.00623 0.00000 0.00000 0.00000 - C 0.64457 1.15821 -0.21856 -0.03934 -0.00762 -0.00428 -33.85837 644.33577 -985.35872 -0.01318 0.00000 0.00000 0.00000 - C 1.47600 0.04202 10.30411 0.04185 0.00515 -0.01562 -496.24538 539.49979 -328.08491 -0.01930 0.00000 0.00000 0.00000 - C 4.36854 0.11854 10.24883 -0.06327 0.01575 0.02530 752.71914 544.40936 2394.83496 -0.01758 0.00000 0.00000 0.00000 - C 2.18675 1.30732 10.39470 -0.02482 -0.02888 -0.03854 755.74897 -660.59272 -341.40991 0.02447 0.00000 0.00000 0.00000 - C 3.54733 1.40627 10.27555 0.11348 -0.04187 0.02639 739.29898 510.59175 999.02819 -0.02952 0.00000 0.00000 0.00000 - C 6.95364 2.30576 -0.26112 0.06217 0.07543 -0.02366 -299.13350 109.63012 -1093.57849 0.01983 0.00000 0.00000 0.00000 - C 1.33070 2.38347 -0.18636 0.03103 -0.03383 -0.02850 -66.88606 433.36098 119.65120 0.02342 0.00000 0.00000 0.00000 - C 7.73658 3.59129 -0.36311 0.00278 -0.04829 0.01753 -816.01991 1437.73067 -985.67983 -0.01673 0.00000 0.00000 0.00000 - C 0.63931 3.53544 -0.33868 -0.01931 0.09544 0.01276 -756.16019 -25.76141 -1472.81549 -0.00581 0.00000 0.00000 0.00000 - C 1.44704 2.47497 10.15395 0.04893 0.04749 0.04845 263.12807 -122.46263 -1253.20424 0.02042 0.00000 0.00000 0.00000 - C 4.41090 2.62803 10.44434 -0.08346 -0.06576 -0.03283 243.32343 206.53323 1239.55601 0.02253 0.00000 0.00000 0.00000 - C 2.25311 3.69755 10.18775 -0.05150 0.04013 0.01439 1572.27809 64.94601 -1034.00691 -0.03106 0.00000 0.00000 0.00000 - C 3.67316 3.78997 10.33412 -0.01697 0.03136 -0.01166 989.27845 -312.09121 1458.37443 0.02205 0.00000 0.00000 0.00000 - C 2.71592 -0.07322 -0.30024 0.09077 -0.03435 -0.00121 878.04600 874.13748 -355.50895 0.00431 0.00000 0.00000 0.00000 - C 5.60235 -0.10767 -0.33497 0.02070 0.05150 0.02230 -308.43274 -1519.43287 1689.12702 0.00329 0.00000 0.00000 0.00000 - C 3.49432 1.11637 -0.36241 -0.03068 0.01543 0.02496 -1628.37433 -1303.78120 -410.25818 0.00506 0.00000 0.00000 0.00000 - C 4.89977 1.13253 -0.18302 0.00821 0.02255 -0.05592 590.89428 -377.31860 -134.23106 -0.02661 0.00000 0.00000 0.00000 - C 5.75266 0.03329 10.39748 0.02190 0.05051 -0.04668 -261.14654 -146.48917 -7.41469 0.01693 0.00000 0.00000 0.00000 - C 0.06570 0.17473 10.17975 0.01847 -0.05204 0.03621 -8.15476 81.68964 159.94327 0.01568 0.00000 0.00000 0.00000 - C 6.46823 1.27075 10.22022 -0.02012 0.02561 0.04454 405.50815 -493.66059 -423.38597 -0.01336 0.00000 0.00000 0.00000 - C 7.86816 1.35043 10.37175 0.00530 0.01307 -0.02537 351.76484 -607.70479 -1450.21656 0.01215 0.00000 0.00000 0.00000 - C 2.75494 2.37071 -0.35382 0.02448 -0.03050 0.02116 -764.00976 1131.63313 48.55106 -0.00715 0.00000 0.00000 0.00000 - C 5.60960 2.41710 -0.40842 -0.06010 -0.04147 0.04013 -1337.22073 -667.07012 577.57298 -0.00686 0.00000 0.00000 0.00000 - C 3.51144 3.53286 -0.28061 -0.07706 0.07815 -0.01496 -615.18258 -1339.32930 1873.03655 -0.00532 0.00000 0.00000 0.00000 - C 4.86879 3.66702 -0.36193 0.03587 -0.07808 -0.00498 -543.81213 49.62765 1529.67797 0.02509 0.00000 0.00000 0.00000 - C 5.75117 2.51636 10.31092 0.07672 0.01843 -0.00332 39.84651 36.73712 193.35226 -0.00352 0.00000 0.00000 0.00000 - C 0.09399 2.56014 10.41372 -0.04824 0.03698 -0.03671 -218.41638 -508.54367 -857.57760 -0.01957 0.00000 0.00000 0.00000 - C 6.51752 3.79025 10.26358 -0.04914 -0.04009 0.02452 1605.05780 601.13020 807.08163 0.00129 0.00000 0.00000 0.00000 - C -0.62851 3.86975 10.29878 0.03096 -0.05581 -0.00892 609.57866 734.10685 -130.44008 -0.00163 0.00000 0.00000 0.00000 -32 -time= 367.000 (fs) Energy= -186.43820 (Hartree) Temperature= 1125.701 (Given Temp.= 732.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.05299 -0.13006 -0.28995 -0.04163 0.02537 -0.01028 -21.04941 -703.07357 -23.95368 0.01195 0.00000 0.00000 0.00000 - C 1.34999 -0.03129 -0.32464 -0.03303 -0.06294 0.00344 -1959.44884 1280.32169 -1787.56646 -0.00525 0.00000 0.00000 0.00000 - C 7.68457 1.12761 -0.25055 0.04437 -0.01014 0.00217 101.59389 -760.16682 -70.39987 -0.01042 0.00000 0.00000 0.00000 - C 0.64258 1.16445 -0.22877 -0.04321 -0.00777 -0.00358 -198.62836 624.12546 -1020.92579 -0.00463 0.00000 0.00000 0.00000 - C 1.47270 0.04773 10.30012 0.05194 -0.00188 -0.01585 -330.61051 570.65636 -399.13308 -0.01996 0.00000 0.00000 0.00000 - C 4.37356 0.12474 10.27427 -0.06548 0.01056 0.02095 502.27260 619.88477 2543.34428 -0.01585 0.00000 0.00000 0.00000 - C 2.19341 1.29939 10.38962 -0.02692 -0.01653 -0.03861 665.72899 -792.93393 -508.32896 0.02533 0.00000 0.00000 0.00000 - C 3.55958 1.40972 10.28682 0.10383 -0.04625 0.02675 1225.91470 345.07952 1127.04417 -0.02908 0.00000 0.00000 0.00000 - C 6.95319 2.31002 -0.27324 0.05351 0.06614 -0.02135 -45.18212 426.26153 -1211.92249 0.01094 0.00000 0.00000 0.00000 - C 1.33132 2.38647 -0.18633 0.02243 -0.02397 -0.03071 61.32805 300.02701 2.90637 0.01965 0.00000 0.00000 0.00000 - C 7.72839 3.60391 -0.37241 0.01052 -0.06933 0.01640 -819.08973 1262.07980 -930.27315 -0.00816 0.00000 0.00000 0.00000 - C 0.63081 3.53916 -0.35314 -0.01476 0.09592 0.01402 -850.30808 371.90399 -1446.01230 -0.00830 0.00000 0.00000 0.00000 - C 1.45176 2.47570 10.14322 0.04886 0.04385 0.04999 471.94675 73.43834 -1073.57835 0.01621 0.00000 0.00000 0.00000 - C 4.40990 2.62739 10.45559 -0.07091 -0.06640 -0.03306 -100.50496 -64.06694 1124.82082 0.02471 0.00000 0.00000 0.00000 - C 2.26697 3.69988 10.17783 -0.06075 0.03802 0.01769 1385.60552 233.52795 -992.55975 -0.03294 0.00000 0.00000 0.00000 - C 3.68252 3.78810 10.34848 -0.02272 0.03903 -0.01289 936.21198 -186.86693 1435.90385 0.02175 0.00000 0.00000 0.00000 - C 2.72864 -0.06575 -0.30391 0.04693 -0.04975 0.00079 1272.44184 746.53351 -366.94617 0.00306 0.00000 0.00000 0.00000 - C 5.60007 -0.12099 -0.31684 0.02319 0.06291 0.01847 -227.65401 -1331.87220 1812.44469 0.00218 0.00000 0.00000 0.00000 - C 3.47647 1.10374 -0.36555 -0.00277 0.03634 0.02570 -1785.60237 -1262.82772 -313.50215 0.00473 0.00000 0.00000 0.00000 - C 4.90613 1.12963 -0.18671 -0.01058 0.01525 -0.05235 635.70966 -290.02852 -369.91630 -0.02871 0.00000 0.00000 0.00000 - C 5.75091 0.03391 10.39546 0.03299 0.04929 -0.04239 -174.51727 61.61118 -202.29129 0.01988 0.00000 0.00000 0.00000 - C 0.06638 0.17339 10.18289 0.02384 -0.05010 0.03209 68.72558 -133.93256 313.86260 0.01941 0.00000 0.00000 0.00000 - C 6.47151 1.26679 10.21776 -0.02351 0.03009 0.04317 328.83724 -395.68903 -245.18693 -0.01333 0.00000 0.00000 0.00000 - C -0.64803 1.34479 10.35593 0.00070 0.01908 -0.02190 380.16467 -564.09708 -1582.09602 0.01418 0.00000 0.00000 0.00000 - C 2.74818 2.38095 -0.35244 0.02066 -0.04952 0.02110 -675.64840 1024.72293 137.67006 -0.00471 0.00000 0.00000 0.00000 - C 5.59348 2.40858 -0.40087 -0.03951 -0.03736 0.03825 -1611.98415 -852.05724 755.34420 -0.00396 0.00000 0.00000 0.00000 - C 3.50196 3.52248 -0.26216 -0.06203 0.09561 -0.01808 -947.73424 -1037.36595 1844.21715 -0.00397 0.00000 0.00000 0.00000 - C 4.86475 3.66427 -0.34657 0.02611 -0.08665 -0.00407 -403.95133 -275.21445 1536.35573 0.02560 0.00000 0.00000 0.00000 - C 5.75478 2.51750 10.31275 0.07834 0.01770 -0.00166 360.59691 114.29010 182.93983 -0.00888 0.00000 0.00000 0.00000 - C 0.08975 2.55650 10.40346 -0.03592 0.03940 -0.03796 -423.61129 -363.39985 -1026.12781 -0.02300 0.00000 0.00000 0.00000 - C 6.53181 3.79470 10.27282 -0.06335 -0.04232 0.02194 1428.82007 444.68426 923.85759 -0.00019 0.00000 0.00000 0.00000 - C -0.62102 3.87490 10.29708 0.02914 -0.06356 -0.00795 749.62662 514.44438 -169.99082 0.00174 0.00000 0.00000 0.00000 -32 -time= 368.000 (fs) Energy= -186.44255 (Hartree) Temperature= 1179.547 (Given Temp.= 731.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.05104 -0.13614 -0.29062 -0.04694 0.03781 -0.00775 -194.73583 -607.46188 -67.13860 0.01701 0.00000 0.00000 0.00000 - C 1.32874 -0.02093 -0.34262 -0.00122 -0.07238 0.00541 -2124.90859 1036.43652 -1798.68939 -0.01055 0.00000 0.00000 0.00000 - C 7.68745 1.11948 -0.25117 0.03390 0.00616 -0.00096 287.76395 -813.20845 -62.38373 -0.01422 0.00000 0.00000 0.00000 - C 0.63877 1.17045 -0.23927 -0.04435 -0.00779 -0.00290 -381.41915 600.63187 -1050.37914 0.00455 0.00000 0.00000 0.00000 - C 1.47150 0.05344 10.29541 0.05883 -0.00838 -0.01586 -119.09370 570.91623 -470.82969 -0.01904 0.00000 0.00000 0.00000 - C 4.37593 0.13146 10.30094 -0.06222 0.00486 0.01631 236.73637 672.66780 2666.73837 -0.01331 0.00000 0.00000 0.00000 - C 2.19904 1.29066 10.38286 -0.02413 -0.00249 -0.03807 563.06475 -873.05577 -676.34664 0.02468 0.00000 0.00000 0.00000 - C 3.57634 1.41129 10.29936 0.08652 -0.05008 0.02645 1675.65978 157.40080 1254.43985 -0.02738 0.00000 0.00000 0.00000 - C 6.95496 2.31710 -0.28642 0.04261 0.05307 -0.01801 176.96328 707.72895 -1318.09622 0.00099 0.00000 0.00000 0.00000 - C 1.33287 2.38852 -0.18758 0.01125 -0.01190 -0.03302 155.56745 204.45880 -124.95886 0.01437 0.00000 0.00000 0.00000 - C 7.72052 3.61382 -0.38117 0.01696 -0.08633 0.01484 -786.97321 991.35284 -875.23724 0.00110 0.00000 0.00000 0.00000 - C 0.62157 3.54693 -0.36722 -0.00768 0.09019 0.01554 -923.91445 776.60623 -1408.22564 -0.01119 0.00000 0.00000 0.00000 - C 1.45858 2.47827 10.13441 0.04586 0.03893 0.05080 682.07308 257.06070 -880.73881 0.01168 0.00000 0.00000 0.00000 - C 4.40593 2.62398 10.46562 -0.05255 -0.06339 -0.03331 -397.23906 -341.47066 1003.11567 0.02515 0.00000 0.00000 0.00000 - C 2.27849 3.70384 10.16850 -0.06620 0.03497 0.02110 1152.32959 395.14058 -933.06210 -0.03402 0.00000 0.00000 0.00000 - C 3.69107 3.78783 10.36250 -0.02915 0.04341 -0.01395 854.88853 -27.03353 1402.63900 0.02076 0.00000 0.00000 0.00000 - C 2.74350 -0.06025 -0.30760 0.00230 -0.06676 0.00247 1485.91852 549.99021 -368.90843 0.00270 0.00000 0.00000 0.00000 - C 5.59873 -0.13188 -0.29769 0.02324 0.06922 0.01367 -134.37541 -1088.87651 1915.09488 0.00024 0.00000 0.00000 0.00000 - C 3.45824 1.09245 -0.36766 0.02596 0.05872 0.02569 -1822.56320 -1129.46311 -210.96405 0.00539 0.00000 0.00000 0.00000 - C 4.91214 1.12733 -0.19265 -0.02786 0.00632 -0.04712 600.64419 -230.66390 -593.19923 -0.02912 0.00000 0.00000 0.00000 - C 5.75051 0.03659 10.39164 0.04030 0.04568 -0.03727 -39.65276 267.72551 -381.70816 0.02145 0.00000 0.00000 0.00000 - C 0.06807 0.16994 10.18741 0.02829 -0.04558 0.02764 168.93488 -344.48147 451.93608 0.02197 0.00000 0.00000 0.00000 - C 6.47387 1.26403 10.21708 -0.02413 0.03380 0.04081 235.56796 -276.04062 -68.93061 -0.01155 0.00000 0.00000 0.00000 - C -0.64415 1.33987 10.33897 -0.00325 0.02309 -0.01834 388.46551 -492.66498 -1695.83247 0.01516 0.00000 0.00000 0.00000 - C 2.74219 2.38928 -0.35017 0.01498 -0.06556 0.02045 -599.26617 833.07806 227.44338 -0.00187 0.00000 0.00000 0.00000 - C 5.57548 2.39838 -0.39161 -0.01508 -0.03079 0.03511 -1799.47221 -1019.77291 925.32717 -0.00027 0.00000 0.00000 0.00000 - C 3.48976 3.51594 -0.24421 -0.04262 0.10928 -0.02088 -1219.54675 -654.01050 1795.14560 -0.00349 0.00000 0.00000 0.00000 - C 4.86174 3.65787 -0.33116 0.01479 -0.08911 -0.00266 -301.01683 -639.93968 1541.23667 0.02437 0.00000 0.00000 0.00000 - C 5.76170 2.51939 10.31454 0.07231 0.01702 0.00077 691.88895 189.61952 178.58880 -0.01391 0.00000 0.00000 0.00000 - C 0.08396 2.55446 10.39147 -0.02108 0.03967 -0.03889 -579.22570 -204.53181 -1198.82832 -0.02540 0.00000 0.00000 0.00000 - C 6.54367 3.79745 10.28311 -0.07323 -0.04196 0.01879 1185.34155 274.77508 1028.30898 -0.00173 0.00000 0.00000 0.00000 - C -0.61220 3.87747 10.29502 0.02394 -0.06949 -0.00683 881.59468 257.08607 -205.55711 0.00549 0.00000 0.00000 0.00000 -32 -time= 369.000 (fs) Energy= -186.44868 (Hartree) Temperature= 1238.336 (Given Temp.= 730.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04712 -0.14070 -0.29162 -0.04915 0.04745 -0.00499 -391.76572 -456.44942 -100.02558 0.02120 0.00000 0.00000 0.00000 - C 1.30723 -0.01347 -0.36056 0.02528 -0.07850 0.00759 -2151.29574 746.04639 -1794.20872 -0.01491 0.00000 0.00000 0.00000 - C 7.69177 1.11152 -0.25184 0.02159 0.02221 -0.00427 431.44463 -795.77443 -67.01623 -0.01722 0.00000 0.00000 0.00000 - C 0.63307 1.17619 -0.25000 -0.04228 -0.00791 -0.00236 -569.54525 574.23032 -1072.95909 0.01339 0.00000 0.00000 0.00000 - C 1.47275 0.05886 10.28999 0.06215 -0.01437 -0.01571 124.11429 541.79739 -541.45154 -0.01654 0.00000 0.00000 0.00000 - C 4.37573 0.13846 10.32855 -0.05306 -0.00168 0.01158 -19.45916 699.56133 2761.19230 -0.01016 0.00000 0.00000 0.00000 - C 2.20372 1.28174 10.37444 -0.01733 0.01253 -0.03670 468.38474 -892.17976 -841.31329 0.02255 0.00000 0.00000 0.00000 - C 3.59686 1.41080 10.31313 0.06271 -0.05317 0.02528 2051.90680 -49.13070 1376.88843 -0.02416 0.00000 0.00000 0.00000 - C 6.95852 2.32645 -0.30048 0.03061 0.03727 -0.01358 355.76343 935.29029 -1406.13470 -0.00909 0.00000 0.00000 0.00000 - C 1.33491 2.39009 -0.19021 -0.00150 0.00033 -0.03523 203.83492 157.04671 -263.43162 0.00836 0.00000 0.00000 0.00000 - C 7.71327 3.62025 -0.38939 0.02093 -0.09684 0.01309 -724.42897 642.51590 -822.31993 0.00999 0.00000 0.00000 0.00000 - C 0.61192 3.55852 -0.38080 0.00101 0.07935 0.01715 -965.11822 1159.13135 -1357.72952 -0.01399 0.00000 0.00000 0.00000 - C 1.46738 2.48249 10.12763 0.04045 0.03302 0.05074 879.42259 421.36746 -678.46935 0.00701 0.00000 0.00000 0.00000 - C 4.39973 2.61789 10.47436 -0.03036 -0.05561 -0.03335 -619.62110 -608.29646 874.75504 0.02387 0.00000 0.00000 0.00000 - C 2.28738 3.70928 10.15995 -0.06784 0.03126 0.02458 888.74924 544.38367 -854.72018 -0.03434 0.00000 0.00000 0.00000 - C 3.69849 3.78936 10.37609 -0.03562 0.04370 -0.01487 742.25929 153.03061 1358.71902 0.01893 0.00000 0.00000 0.00000 - C 2.75860 -0.05747 -0.31122 -0.03820 -0.08299 0.00380 1510.31129 278.04595 -362.33958 0.00331 0.00000 0.00000 0.00000 - C 5.59833 -0.14000 -0.27778 0.02022 0.06963 0.00817 -39.21468 -812.17048 1991.05411 -0.00246 0.00000 0.00000 0.00000 - C 3.44091 1.08348 -0.36872 0.05240 0.07999 0.02506 -1732.97141 -896.80602 -106.35095 0.00632 0.00000 0.00000 0.00000 - C 4.91705 1.12526 -0.20060 -0.04292 -0.00388 -0.04046 490.86514 -206.75077 -794.92029 -0.02773 0.00000 0.00000 0.00000 - C 5.75179 0.04119 10.38624 0.04283 0.03994 -0.03125 127.34037 460.18002 -540.38888 0.02151 0.00000 0.00000 0.00000 - C 0.07095 0.16457 10.19312 0.03138 -0.03858 0.02300 288.13100 -537.35469 571.32098 0.02322 0.00000 0.00000 0.00000 - C 6.47525 1.26265 10.21807 -0.02175 0.03672 0.03745 137.61046 -138.39173 99.95862 -0.00808 0.00000 0.00000 0.00000 - C -0.64036 1.33585 10.32108 -0.00611 0.02459 -0.01465 378.81188 -401.68906 -1789.00526 0.01488 0.00000 0.00000 0.00000 - C 2.73676 2.39497 -0.34702 0.00928 -0.07680 0.01938 -543.07167 568.98664 314.67173 0.00097 0.00000 0.00000 0.00000 - C 5.55668 2.38680 -0.38081 0.01082 -0.02160 0.03080 -1880.17650 -1157.95886 1080.47739 0.00408 0.00000 0.00000 0.00000 - C 3.47567 3.51388 -0.22695 -0.02188 0.11685 -0.02352 -1408.89331 -206.50593 1726.36115 -0.00381 0.00000 0.00000 0.00000 - C 4.85931 3.64770 -0.31570 0.00398 -0.08448 -0.00085 -242.63767 -1016.63177 1545.58688 0.02158 0.00000 0.00000 0.00000 - C 5.77169 2.52202 10.31638 0.06001 0.01630 0.00386 999.21229 262.22591 183.57679 -0.01814 0.00000 0.00000 0.00000 - C 0.07723 2.55404 10.37775 -0.00491 0.03772 -0.03936 -672.67144 -41.78165 -1372.43000 -0.02653 0.00000 0.00000 0.00000 - C 6.55259 3.79848 10.29427 -0.07793 -0.03921 0.01507 892.86247 103.15784 1116.66291 -0.00345 0.00000 0.00000 0.00000 - C -0.60230 3.87717 10.29266 0.01544 -0.07311 -0.00562 989.84601 -29.12605 -236.01066 0.00943 0.00000 0.00000 0.00000 -32 -time= 370.000 (fs) Energy= -186.45634 (Hartree) Temperature= 1297.075 (Given Temp.= 729.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.04115 -0.14332 -0.29283 -0.04727 0.05241 -0.00240 -597.58581 -262.16425 -121.21876 0.02397 0.00000 0.00000 0.00000 - C 1.28665 -0.00922 -0.37829 0.04557 -0.08020 0.01002 -2057.80765 424.53170 -1772.12052 -0.01796 0.00000 0.00000 0.00000 - C 7.69700 1.10444 -0.25270 0.00818 0.03650 -0.00763 523.16043 -707.88780 -85.03144 -0.01899 0.00000 0.00000 0.00000 - C 0.62560 1.18164 -0.26088 -0.03668 -0.00846 -0.00205 -747.82991 544.43950 -1088.34793 0.02094 0.00000 0.00000 0.00000 - C 1.47657 0.06371 10.28390 0.06179 -0.01970 -0.01542 382.36467 485.04147 -609.40265 -0.01265 0.00000 0.00000 0.00000 - C 4.37334 0.14542 10.35678 -0.03838 -0.00937 0.00692 -239.54318 696.23954 2823.70191 -0.00653 0.00000 0.00000 0.00000 - C 2.20771 1.27329 10.36446 -0.00796 0.02768 -0.03429 398.94978 -844.92580 -997.85267 0.01910 0.00000 0.00000 0.00000 - C 3.62009 1.40810 10.32802 0.03417 -0.05494 0.02304 2322.59039 -269.81877 1488.90800 -0.01921 0.00000 0.00000 0.00000 - C 6.96336 2.33740 -0.31518 0.01844 0.01975 -0.00817 484.49623 1094.69275 -1469.78198 -0.01832 0.00000 0.00000 0.00000 - C 1.33690 2.39168 -0.19432 -0.01465 0.01092 -0.03713 198.65370 159.20423 -410.82208 0.00233 0.00000 0.00000 0.00000 - C 7.70686 3.62269 -0.39711 0.02161 -0.09873 0.01142 -641.48060 244.42510 -772.33620 0.01766 0.00000 0.00000 0.00000 - C 0.60226 3.57346 -0.39373 0.01018 0.06449 0.01871 -966.03135 1494.12527 -1293.74395 -0.01597 0.00000 0.00000 0.00000 - C 1.47789 2.48809 10.12291 0.03322 0.02648 0.04961 1051.69589 560.43812 -471.68670 0.00229 0.00000 0.00000 0.00000 - C 4.39224 2.60947 10.48178 -0.00679 -0.04246 -0.03301 -748.75143 -842.02918 741.12266 0.02104 0.00000 0.00000 0.00000 - C 2.29350 3.71605 10.15238 -0.06582 0.02717 0.02805 612.16486 676.82202 -757.27133 -0.03382 0.00000 0.00000 0.00000 - C 3.70448 3.79271 10.38913 -0.04130 0.03958 -0.01574 598.46857 334.96266 1304.22083 0.01612 0.00000 0.00000 0.00000 - C 2.77220 -0.05812 -0.31471 -0.07100 -0.09403 0.00462 1359.83024 -64.52348 -348.44598 0.00455 0.00000 0.00000 0.00000 - C 5.59878 -0.14528 -0.25743 0.01412 0.06424 0.00227 44.35760 -527.81648 2035.37653 -0.00566 0.00000 0.00000 0.00000 - C 3.42566 1.07778 -0.36875 0.07336 0.09599 0.02409 -1524.86885 -569.94605 -3.01228 0.00666 0.00000 0.00000 0.00000 - C 4.92020 1.12302 -0.21026 -0.05545 -0.01468 -0.03278 315.47037 -223.91554 -966.77029 -0.02465 0.00000 0.00000 0.00000 - C 5.75484 0.04747 10.37951 0.04036 0.03236 -0.02423 305.52132 628.13560 -672.72952 0.01998 0.00000 0.00000 0.00000 - C 0.07515 0.15757 10.19982 0.03277 -0.02963 0.01825 419.70372 -700.10266 669.70401 0.02306 0.00000 0.00000 0.00000 - C 6.47573 1.26278 10.22063 -0.01643 0.03872 0.03325 48.14256 13.07887 255.73358 -0.00315 0.00000 0.00000 0.00000 - C -0.63681 1.33283 10.30249 -0.00761 0.02350 -0.01082 355.42336 -301.87819 -1859.10141 0.01322 0.00000 0.00000 0.00000 - C 2.73168 2.39751 -0.34306 0.00520 -0.08162 0.01822 -507.47147 253.58302 396.66270 0.00364 0.00000 0.00000 0.00000 - C 5.53823 2.37426 -0.36867 0.03598 -0.01027 0.02554 -1845.22424 -1253.58608 1213.83105 0.00880 0.00000 0.00000 0.00000 - C 3.46060 3.51665 -0.21057 -0.00255 0.11627 -0.02614 -1507.00658 276.76850 1637.95419 -0.00452 0.00000 0.00000 0.00000 - C 4.85704 3.63398 -0.30020 -0.00498 -0.07267 0.00122 -227.43203 -1372.16803 1550.17933 0.01755 0.00000 0.00000 0.00000 - C 5.78422 2.52533 10.31838 0.04326 0.01525 0.00731 1253.16944 331.15246 200.56141 -0.02113 0.00000 0.00000 0.00000 - C 0.07027 2.55518 10.36232 0.01158 0.03333 -0.03919 -696.59837 114.34113 -1542.77434 -0.02622 0.00000 0.00000 0.00000 - C 6.55834 3.79789 10.30612 -0.07713 -0.03430 0.01077 574.47503 -58.85297 1185.03311 -0.00545 0.00000 0.00000 0.00000 - C -0.59171 3.87385 10.29005 0.00424 -0.07357 -0.00435 1058.99331 -332.36667 -260.53927 0.01333 0.00000 0.00000 0.00000 -32 -time= 371.000 (fs) Energy= -186.46502 (Hartree) Temperature= 1351.315 (Given Temp.= 728.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.03322 -0.14378 -0.29415 -0.04089 0.05196 -0.00026 -793.00605 -45.45053 -131.12113 0.02501 0.00000 0.00000 0.00000 - C 1.26796 -0.00829 -0.39559 0.06018 -0.07674 0.01272 -1869.28866 92.91384 -1730.58056 -0.01963 0.00000 0.00000 0.00000 - C 7.70257 1.09887 -0.25386 -0.00569 0.04801 -0.01090 556.94341 -556.94204 -116.55036 -0.01925 0.00000 0.00000 0.00000 - C 0.61660 1.18673 -0.27185 -0.02772 -0.00963 -0.00203 -899.46232 509.43812 -1096.74552 0.02643 0.00000 0.00000 0.00000 - C 1.48295 0.06774 10.27717 0.05778 -0.02400 -0.01498 637.80734 403.56090 -673.10856 -0.00759 0.00000 0.00000 0.00000 - C 4.36935 0.15200 10.38530 -0.01930 -0.01850 0.00202 -398.21166 657.46771 2852.14285 -0.00266 0.00000 0.00000 0.00000 - C 2.21137 1.26599 10.35307 0.00249 0.04186 -0.03083 366.00157 -730.45635 -1139.57313 0.01460 0.00000 0.00000 0.00000 - C 3.64472 1.40313 10.34386 0.00309 -0.05462 0.01972 2463.72610 -496.96782 1584.09051 -0.01254 0.00000 0.00000 0.00000 - C 6.96897 2.34916 -0.33022 0.00666 0.00146 -0.00205 560.69125 1176.29942 -1503.47102 -0.02598 0.00000 0.00000 0.00000 - C 1.33828 2.39372 -0.19996 -0.02699 0.01864 -0.03857 138.06950 204.36065 -564.29709 -0.00316 0.00000 0.00000 0.00000 - C 7.70134 3.62105 -0.40436 0.01897 -0.09109 0.01007 -552.09113 -163.78179 -725.07468 0.02356 0.00000 0.00000 0.00000 - C 0.59302 3.59107 -0.40590 0.01864 0.04649 0.01998 -923.88486 1760.68473 -1216.30024 -0.01648 0.00000 0.00000 0.00000 - C 1.48978 2.49479 10.12025 0.02485 0.01963 0.04732 1188.98861 669.88361 -266.53221 -0.00243 0.00000 0.00000 0.00000 - C 4.38447 2.59930 10.48782 0.01595 -0.02437 -0.03212 -776.76897 -1017.54927 604.59841 0.01694 0.00000 0.00000 0.00000 - C 2.29690 3.72394 10.14597 -0.06054 0.02279 0.03144 340.00755 789.11985 -641.26129 -0.03235 0.00000 0.00000 0.00000 - C 3.70875 3.79770 10.40152 -0.04564 0.03140 -0.01660 427.66666 498.59399 1239.06736 0.01227 0.00000 0.00000 0.00000 - C 2.78286 -0.06265 -0.31800 -0.09393 -0.09501 0.00475 1066.22072 -453.29040 -329.30408 0.00590 0.00000 0.00000 0.00000 - C 5.59981 -0.14790 -0.23698 0.00552 0.05414 -0.00376 102.73474 -262.19101 2044.67143 -0.00900 0.00000 0.00000 0.00000 - C 3.41345 1.07605 -0.36779 0.08632 0.10220 0.02303 -1221.48068 -173.04319 96.57440 0.00564 0.00000 0.00000 0.00000 - C 4.92106 1.12017 -0.22129 -0.06523 -0.02497 -0.02463 86.18334 -284.60778 -1102.25479 -0.02009 0.00000 0.00000 0.00000 - C 5.75957 0.05509 10.37178 0.03355 0.02322 -0.01628 472.37525 761.88612 -772.86796 0.01686 0.00000 0.00000 0.00000 - C 0.08070 0.14934 10.20727 0.03224 -0.01966 0.01340 555.17914 -822.57073 745.12907 0.02143 0.00000 0.00000 0.00000 - C 6.47553 1.26451 10.22456 -0.00854 0.03967 0.02832 -19.79461 173.16490 393.17205 0.00282 0.00000 0.00000 0.00000 - C -0.63357 1.33078 10.28345 -0.00752 0.02015 -0.00682 323.95010 -204.70360 -1903.72251 0.01028 0.00000 0.00000 0.00000 - C 2.72682 2.39667 -0.33834 0.00362 -0.07913 0.01735 -485.96274 -83.88094 471.98510 0.00593 0.00000 0.00000 0.00000 - C 5.52127 2.36130 -0.35548 0.05852 0.00226 0.01964 -1696.35549 -1295.97034 1319.34391 0.01347 0.00000 0.00000 0.00000 - C 3.44543 3.52422 -0.19527 0.01357 0.10621 -0.02878 -1517.47179 757.47668 1529.81354 -0.00508 0.00000 0.00000 0.00000 - C 4.85456 3.61725 -0.28465 -0.01154 -0.05484 0.00348 -248.03420 -1672.54734 1555.12960 0.01275 0.00000 0.00000 0.00000 - C 5.79854 2.52927 10.32069 0.02383 0.01374 0.01086 1431.93655 394.18745 230.76575 -0.02256 0.00000 0.00000 0.00000 - C 0.06378 2.55770 10.34527 0.02743 0.02631 -0.03820 -648.68809 252.12902 -1704.72895 -0.02439 0.00000 0.00000 0.00000 - C 6.56090 3.79589 10.31842 -0.07121 -0.02747 0.00600 255.55626 -200.67905 1229.51222 -0.00769 0.00000 0.00000 0.00000 - C -0.58095 3.86749 10.28727 -0.00859 -0.07009 -0.00304 1076.46316 -636.53480 -278.50214 0.01701 0.00000 0.00000 0.00000 -32 -time= 372.000 (fs) Energy= -186.47341 (Hartree) Temperature= 1392.863 (Given Temp.= 727.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.02365 -0.14209 -0.29546 -0.03055 0.04652 0.00133 -956.93485 169.01683 -131.47134 0.02428 0.00000 0.00000 0.00000 - C 1.25186 -0.01053 -0.41227 0.07026 -0.06780 0.01560 -1610.27857 -223.99112 -1668.09907 -0.02001 0.00000 0.00000 0.00000 - C 7.70787 1.09532 -0.25547 -0.01930 0.05599 -0.01403 530.26341 -355.75932 -160.84243 -0.01809 0.00000 0.00000 0.00000 - C 0.60652 1.19140 -0.28284 -0.01603 -0.01141 -0.00235 -1008.45935 466.75208 -1098.74619 0.02953 0.00000 0.00000 0.00000 - C 1.49167 0.07077 10.26986 0.05049 -0.02670 -0.01436 872.29040 302.28011 -730.96999 -0.00172 0.00000 0.00000 0.00000 - C 4.36460 0.15777 10.41374 0.00227 -0.02917 -0.00330 -475.44710 577.35221 2843.81799 0.00133 0.00000 0.00000 0.00000 - C 2.21511 1.26045 10.34047 0.01279 0.05400 -0.02635 374.15795 -553.63913 -1260.06525 0.00925 0.00000 0.00000 0.00000 - C 3.66934 1.39594 10.36042 -0.02811 -0.05109 0.01546 2462.10543 -719.23206 1656.11125 -0.00446 0.00000 0.00000 0.00000 - C 6.97482 2.36091 -0.34525 -0.00440 -0.01683 0.00446 584.89571 1175.46273 -1503.17628 -0.03157 0.00000 0.00000 0.00000 - C 1.33854 2.39652 -0.20716 -0.03751 0.02298 -0.03946 26.00832 280.01438 -720.02772 -0.00779 0.00000 0.00000 0.00000 - C 7.69663 3.61567 -0.41116 0.01391 -0.07453 0.00915 -470.66301 -538.35354 -679.37680 0.02745 0.00000 0.00000 0.00000 - C 0.58460 3.61049 -0.41717 0.02523 0.02582 0.02082 -841.65464 1942.07374 -1126.87171 -0.01503 0.00000 0.00000 0.00000 - C 1.50263 2.50226 10.11955 0.01583 0.01274 0.04385 1284.50737 746.89653 -69.91702 -0.00706 0.00000 0.00000 0.00000 - C 4.37741 2.58818 10.49251 0.03591 -0.00303 -0.03062 -706.48140 -1112.09905 468.61939 0.01178 0.00000 0.00000 0.00000 - C 2.29778 3.73272 10.14089 -0.05244 0.01813 0.03455 88.46330 878.46835 -507.92099 -0.02982 0.00000 0.00000 0.00000 - C 3.71112 3.80395 10.41316 -0.04819 0.02003 -0.01748 237.02157 625.11688 1163.37240 0.00754 0.00000 0.00000 0.00000 - C 2.78959 -0.07107 -0.32108 -0.10678 -0.08282 0.00405 672.81159 -842.34527 -307.84185 0.00671 0.00000 0.00000 0.00000 - C 5.60105 -0.14828 -0.21681 -0.00475 0.04097 -0.00977 124.89080 -37.46016 2017.23283 -0.01205 0.00000 0.00000 0.00000 - C 3.40486 1.07854 -0.36588 0.09035 0.09591 0.02200 -858.50488 249.30077 190.92583 0.00295 0.00000 0.00000 0.00000 - C 4.91923 1.11631 -0.23326 -0.07192 -0.03323 -0.01647 -183.19657 -385.87667 -1197.40097 -0.01445 0.00000 0.00000 0.00000 - C 5.76565 0.06362 10.36343 0.02374 0.01307 -0.00753 607.93430 853.17571 -835.50422 0.01227 0.00000 0.00000 0.00000 - C 0.08755 0.14036 10.21523 0.02981 -0.00980 0.00849 684.87623 -898.83117 795.98818 0.01838 0.00000 0.00000 0.00000 - C 6.47498 1.26787 10.22964 0.00115 0.03940 0.02287 -54.88019 335.68257 507.57741 0.00925 0.00000 0.00000 0.00000 - C -0.63066 1.32958 10.26425 -0.00589 0.01518 -0.00272 291.08001 -120.46051 -1920.76050 0.00628 0.00000 0.00000 0.00000 - C 2.72214 2.39257 -0.33293 0.00431 -0.06949 0.01683 -468.17048 -409.61880 540.73551 0.00766 0.00000 0.00000 0.00000 - C 5.50681 2.34851 -0.34155 0.07685 0.01436 0.01353 -1445.18153 -1279.10724 1392.59106 0.01760 0.00000 0.00000 0.00000 - C 3.43090 3.53613 -0.18125 0.02600 0.08644 -0.03134 -1452.65155 1190.91151 1402.20342 -0.00491 0.00000 0.00000 0.00000 - C 4.85161 3.59837 -0.26905 -0.01569 -0.03291 0.00585 -294.15045 -1888.86556 1560.37288 0.00772 0.00000 0.00000 0.00000 - C 5.81376 2.53376 10.32343 0.00335 0.01167 0.01424 1521.83924 448.54379 274.16584 -0.02226 0.00000 0.00000 0.00000 - C 0.05846 2.56130 10.32675 0.04191 0.01658 -0.03632 -531.80767 359.12641 -1852.31473 -0.02108 0.00000 0.00000 0.00000 - C 6.56050 3.79276 10.33089 -0.06105 -0.01899 0.00096 -39.48331 -312.75171 1247.05269 -0.01000 0.00000 0.00000 0.00000 - C -0.57060 3.85827 10.28438 -0.02173 -0.06204 -0.00176 1034.79991 -921.78331 -289.45961 0.02032 0.00000 0.00000 0.00000 -32 -time= 373.000 (fs) Energy= -186.47949 (Hartree) Temperature= 1408.475 (Given Temp.= 726.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.01294 -0.13851 -0.29670 -0.01761 0.03758 0.00234 -1071.01936 358.20040 -124.47503 0.02196 0.00000 0.00000 0.00000 - C 1.23883 -0.01553 -0.42811 0.07703 -0.05374 0.01849 -1302.25413 -499.93853 -1584.06061 -0.01939 0.00000 0.00000 0.00000 - C 7.71232 1.09410 -0.25764 -0.03200 0.06019 -0.01686 444.61675 -121.40695 -216.60449 -0.01579 0.00000 0.00000 0.00000 - C 0.59589 1.19554 -0.29379 -0.00272 -0.01354 -0.00300 -1062.26514 414.27672 -1095.30736 0.03034 0.00000 0.00000 0.00000 - C 1.50236 0.07266 10.26205 0.04055 -0.02708 -0.01348 1069.39860 188.95432 -781.26680 0.00451 0.00000 0.00000 0.00000 - C 4.36000 0.16227 10.44171 0.02407 -0.04102 -0.00868 -460.39827 450.59051 2796.24248 0.00547 0.00000 0.00000 0.00000 - C 2.21933 1.25720 10.32693 0.02188 0.06312 -0.02107 422.25038 -325.08292 -1353.33007 0.00330 0.00000 0.00000 0.00000 - C 3.69251 1.38674 10.37742 -0.05713 -0.04345 0.01054 2317.15737 -920.60916 1699.83472 0.00443 0.00000 0.00000 0.00000 - C 6.98042 2.37184 -0.35992 -0.01455 -0.03434 0.01094 559.84712 1092.23810 -1466.89253 -0.03479 0.00000 0.00000 0.00000 - C 1.33726 2.40023 -0.21590 -0.04525 0.02400 -0.03970 -128.42897 371.12892 -873.62505 -0.01163 0.00000 0.00000 0.00000 - C 7.69255 3.60729 -0.41749 0.00793 -0.05106 0.00862 -407.84355 -838.20621 -633.66060 0.02939 0.00000 0.00000 0.00000 - C 0.57732 3.63074 -0.42744 0.02895 0.00298 0.02118 -727.89425 2024.97821 -1027.84318 -0.01151 0.00000 0.00000 0.00000 - C 1.51597 2.51016 10.12066 0.00676 0.00618 0.03932 1334.24076 790.33149 111.11691 -0.01143 0.00000 0.00000 0.00000 - C 4.37191 2.57707 10.49588 0.05169 0.01892 -0.02868 -550.41641 -1111.27158 337.13165 0.00573 0.00000 0.00000 0.00000 - C 2.29650 3.74215 10.13729 -0.04209 0.01305 0.03724 -128.08760 942.48136 -359.86871 -0.02615 0.00000 0.00000 0.00000 - C 3.71148 3.81095 10.42393 -0.04868 0.00683 -0.01824 36.17425 699.99176 1077.60045 0.00229 0.00000 0.00000 0.00000 - C 2.79185 -0.08280 -0.32395 -0.11135 -0.05779 0.00261 225.96179 -1172.66380 -287.55432 0.00659 0.00000 0.00000 0.00000 - C 5.60209 -0.14696 -0.19728 -0.01557 0.02652 -0.01565 103.91567 131.37309 1952.93775 -0.01440 0.00000 0.00000 0.00000 - C 3.40009 1.08495 -0.36309 0.08642 0.07785 0.02084 -476.89747 640.49226 279.01917 -0.00106 0.00000 0.00000 0.00000 - C 4.91446 1.11114 -0.24577 -0.07496 -0.03790 -0.00859 -476.56190 -517.83162 -1250.81877 -0.00838 0.00000 0.00000 0.00000 - C 5.77263 0.07259 10.35486 0.01268 0.00261 0.00163 698.25769 896.70738 -856.48803 0.00650 0.00000 0.00000 0.00000 - C 0.09554 0.13107 10.22344 0.02567 -0.00108 0.00353 799.22993 -928.33684 821.36012 0.01400 0.00000 0.00000 0.00000 - C 6.47449 1.27280 10.23559 0.01165 0.03768 0.01727 -49.47707 493.58714 595.49176 0.01554 0.00000 0.00000 0.00000 - C -0.62802 1.32901 10.24516 -0.00293 0.00940 0.00145 263.41217 -56.63317 -1908.99506 0.00155 0.00000 0.00000 0.00000 - C 2.71769 2.38567 -0.32690 0.00621 -0.05396 0.01665 -444.83007 -690.32615 603.41051 0.00870 0.00000 0.00000 0.00000 - C 5.49569 2.33647 -0.32724 0.08967 0.02425 0.00761 -1112.05490 -1204.78251 1431.52348 0.02054 0.00000 0.00000 0.00000 - C 3.41762 3.55145 -0.16868 0.03526 0.05822 -0.03334 -1328.42118 1531.93116 1256.63236 -0.00355 0.00000 0.00000 0.00000 - C 4.84806 3.57835 -0.25339 -0.01757 -0.00926 0.00815 -355.09000 -2001.51831 1565.75238 0.00296 0.00000 0.00000 0.00000 - C 5.82893 2.53867 10.32672 -0.01698 0.00886 0.01721 1517.43759 491.14524 329.37513 -0.02019 0.00000 0.00000 0.00000 - C 0.05493 2.56553 10.30695 0.05443 0.00447 -0.03350 -353.18350 422.99109 -1979.45375 -0.01654 0.00000 0.00000 0.00000 - C 6.55760 3.78889 10.34325 -0.04788 -0.00922 -0.00414 -289.90031 -387.06590 1236.08275 -0.01217 0.00000 0.00000 0.00000 - C -0.56127 3.84661 10.28144 -0.03391 -0.04926 -0.00048 933.12401 -1165.72549 -293.26726 0.02315 0.00000 0.00000 0.00000 -32 -time= 374.000 (fs) Energy= -186.48152 (Hartree) Temperature= 1384.895 (Given Temp.= 725.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 7.00170 -0.13345 -0.29783 -0.00381 0.02702 0.00295 -1123.68617 505.64086 -112.64184 0.01838 0.00000 0.00000 0.00000 - C 1.22920 -0.02264 -0.44291 0.08147 -0.03544 0.02116 -962.97756 -711.01382 -1479.55217 -0.01814 0.00000 0.00000 0.00000 - C 7.71537 1.09537 -0.26045 -0.04291 0.06059 -0.01938 305.47245 127.38517 -281.78509 -0.01280 0.00000 0.00000 0.00000 - C 0.58535 1.19906 -0.30467 0.01080 -0.01560 -0.00389 -1054.07648 351.29256 -1087.71524 0.02920 0.00000 0.00000 0.00000 - C 1.51453 0.07340 10.25382 0.02878 -0.02446 -0.01226 1216.16331 74.57739 -822.33951 0.01067 0.00000 0.00000 0.00000 - C 4.35646 0.16502 10.46880 0.04389 -0.05309 -0.01362 -353.36996 274.34456 2709.84559 0.00958 0.00000 0.00000 0.00000 - C 2.22438 1.25660 10.31278 0.02909 0.06842 -0.01521 504.26766 -60.56839 -1415.08640 -0.00285 0.00000 0.00000 0.00000 - C 3.71293 1.37592 10.39454 -0.08168 -0.03130 0.00530 2041.02760 -1081.88757 1712.10790 0.01329 0.00000 0.00000 0.00000 - C 6.98532 2.38115 -0.37387 -0.02377 -0.05024 0.01706 490.11459 931.68644 -1395.44372 -0.03553 0.00000 0.00000 0.00000 - C 1.33414 2.40486 -0.22610 -0.04955 0.02212 -0.03925 -311.44161 462.70231 -1020.42745 -0.01501 0.00000 0.00000 0.00000 - C 7.68888 3.59697 -0.42336 0.00260 -0.02361 0.00838 -367.89854 -1032.18389 -586.86350 0.02969 0.00000 0.00000 0.00000 - C 0.57136 3.65074 -0.43667 0.02925 -0.02136 0.02106 -596.01966 2000.38228 -922.43085 -0.00624 0.00000 0.00000 0.00000 - C 1.52935 2.51818 10.12336 -0.00195 0.00016 0.03393 1337.74638 801.27974 270.16777 -0.01539 0.00000 0.00000 0.00000 - C 4.36862 2.56693 10.49801 0.06228 0.03836 -0.02648 -328.59523 -1013.55868 213.47817 -0.00096 0.00000 0.00000 0.00000 - C 2.29352 3.75194 10.13528 -0.03012 0.00737 0.03936 -298.14267 978.82385 -200.80590 -0.02135 0.00000 0.00000 0.00000 - C 3.70985 3.81810 10.43377 -0.04697 -0.00676 -0.01886 -163.89447 715.25579 983.26826 -0.00303 0.00000 0.00000 0.00000 - C 2.78951 -0.09668 -0.32667 -0.11025 -0.02378 0.00064 -234.28377 -1388.11953 -271.65466 0.00566 0.00000 0.00000 0.00000 - C 5.60248 -0.14459 -0.17875 -0.02591 0.01223 -0.02115 38.27331 237.62524 1853.30911 -0.01585 0.00000 0.00000 0.00000 - C 3.39895 1.09443 -0.35949 0.07662 0.05187 0.01939 -114.13811 947.81629 359.30420 -0.00558 0.00000 0.00000 0.00000 - C 4.90672 1.10450 -0.25840 -0.07364 -0.03764 -0.00115 -774.96884 -663.70807 -1263.32608 -0.00259 0.00000 0.00000 0.00000 - C 5.78000 0.08150 10.34652 0.00196 -0.00732 0.01066 737.55747 891.11241 -834.28978 0.00001 0.00000 0.00000 0.00000 - C 0.10444 0.12191 10.23165 0.02016 0.00582 -0.00142 889.92465 -915.91648 820.88715 0.00855 0.00000 0.00000 0.00000 - C 6.47448 1.27919 10.24215 0.02184 0.03432 0.01167 -0.78970 639.01248 655.38855 0.02110 0.00000 0.00000 0.00000 - C -0.62556 1.32884 10.22647 0.00114 0.00353 0.00565 246.68166 -17.08333 -1868.40481 -0.00355 0.00000 0.00000 0.00000 - C 2.71358 2.37668 -0.32029 0.00789 -0.03446 0.01654 -411.26590 -898.84700 660.63432 0.00905 0.00000 0.00000 0.00000 - C 5.48845 2.32563 -0.31287 0.09631 0.03047 0.00211 -724.43709 -1083.52756 1436.65869 0.02173 0.00000 0.00000 0.00000 - C 3.40602 3.56888 -0.15771 0.04225 0.02401 -0.03435 -1159.80735 1742.62440 1097.18618 -0.00083 0.00000 0.00000 0.00000 - C 4.84386 3.55832 -0.23768 -0.01742 0.01391 0.01016 -420.60204 -2003.10587 1570.67189 -0.00114 0.00000 0.00000 0.00000 - C 5.84314 2.54385 10.33066 -0.03612 0.00543 0.01963 1420.34179 518.53889 393.88884 -0.01645 0.00000 0.00000 0.00000 - C 0.05369 2.56986 10.28615 0.06452 -0.00937 -0.03003 -123.71567 433.61174 -2080.76104 -0.01117 0.00000 0.00000 0.00000 - C 6.55279 3.78471 10.35521 -0.03294 0.00132 -0.00910 -480.75176 -417.82379 1196.64844 -0.01387 0.00000 0.00000 0.00000 - C -0.55350 3.83315 10.27854 -0.04406 -0.03245 0.00084 777.29171 -1346.36840 -289.91700 0.02541 0.00000 0.00000 0.00000 -32 -time= 375.000 (fs) Energy= -186.47923 (Hartree) Temperature= 1317.478 (Given Temp.= 724.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.99058 -0.12741 -0.29881 0.00901 0.01646 0.00329 -1112.11492 603.79297 -97.92388 0.01406 0.00000 0.00000 0.00000 - C 1.22314 -0.03103 -0.45648 0.08410 -0.01448 0.02348 -606.93074 -838.63835 -1357.45562 -0.01658 0.00000 0.00000 0.00000 - C 7.71660 1.09909 -0.26399 -0.05117 0.05755 -0.02153 122.85016 371.77343 -354.18234 -0.00950 0.00000 0.00000 0.00000 - C 0.57551 1.20185 -0.31544 0.02303 -0.01719 -0.00496 -984.50436 279.10467 -1077.41400 0.02657 0.00000 0.00000 0.00000 - C 1.52757 0.07313 10.24530 0.01609 -0.01845 -0.01074 1304.40023 -27.12456 -852.61399 0.01638 0.00000 0.00000 0.00000 - C 4.35481 0.16553 10.49469 0.05963 -0.06366 -0.01816 -165.55089 50.87047 2588.80500 0.01337 0.00000 0.00000 0.00000 - C 2.23049 1.25880 10.29835 0.03408 0.06942 -0.00910 610.94732 220.34558 -1443.11703 -0.00871 0.00000 0.00000 0.00000 - C 3.72951 1.36408 10.41147 -0.09981 -0.01532 0.00005 1658.19816 -1183.63498 1692.41178 0.02106 0.00000 0.00000 0.00000 - C 6.98913 2.38819 -0.38679 -0.03187 -0.06352 0.02257 381.22048 703.97298 -1292.13720 -0.03395 0.00000 0.00000 0.00000 - C 1.32908 2.41028 -0.23767 -0.05009 0.01791 -0.03813 -506.30461 541.86448 -1156.19641 -0.01817 0.00000 0.00000 0.00000 - C 7.68539 3.58593 -0.42875 -0.00104 0.00475 0.00834 -348.36892 -1103.74403 -538.52359 0.02868 0.00000 0.00000 0.00000 - C 0.56674 3.66939 -0.44481 0.02610 -0.04612 0.02051 -462.14397 1864.87978 -814.20698 0.00016 0.00000 0.00000 0.00000 - C 1.54232 2.52600 10.12738 -0.00996 -0.00509 0.02793 1297.53241 782.58140 402.20695 -0.01871 0.00000 0.00000 0.00000 - C 4.36796 2.55861 10.49902 0.06719 0.05267 -0.02415 -66.21997 -832.43254 100.13763 -0.00791 0.00000 0.00000 0.00000 - C 2.28938 3.76179 10.13493 -0.01725 0.00103 0.04079 -413.95026 985.31628 -35.25113 -0.01553 0.00000 0.00000 0.00000 - C 3.70633 3.82481 10.44259 -0.04291 -0.01954 -0.01917 -351.74807 670.39147 882.44847 -0.00791 0.00000 0.00000 0.00000 - C 2.78272 -0.11120 -0.32929 -0.10576 0.01355 -0.00161 -678.90875 -1451.77664 -262.53989 0.00423 0.00000 0.00000 0.00000 - C 5.60179 -0.14177 -0.16152 -0.03497 -0.00082 -0.02603 -68.45928 281.81713 1722.17548 -0.01647 0.00000 0.00000 0.00000 - C 3.40097 1.10579 -0.35520 0.06302 0.02288 0.01749 201.60837 1136.82883 429.79607 -0.00955 0.00000 0.00000 0.00000 - C 4.89614 1.09648 -0.27078 -0.06742 -0.03221 0.00580 -1057.03857 -801.46715 -1237.60496 0.00240 0.00000 0.00000 0.00000 - C 5.78728 0.08989 10.33881 -0.00711 -0.01593 0.01927 727.82822 839.71791 -770.65057 -0.00660 0.00000 0.00000 0.00000 - C 0.11395 0.11321 10.23960 0.01365 0.01068 -0.00635 950.82455 -870.04498 795.23102 0.00243 0.00000 0.00000 0.00000 - C 6.47536 1.28683 10.24902 0.03061 0.02929 0.00647 88.48705 763.79025 687.18959 0.02540 0.00000 0.00000 0.00000 - C -0.62310 1.32882 10.20847 0.00599 -0.00185 0.00981 245.40697 -2.25325 -1800.29168 -0.00849 0.00000 0.00000 0.00000 - C 2.70989 2.36650 -0.31317 0.00817 -0.01314 0.01621 -369.08454 -1017.93156 712.22755 0.00865 0.00000 0.00000 0.00000 - C 5.48531 2.31630 -0.29876 0.09658 0.03251 -0.00280 -313.51143 -932.93359 1410.59137 0.02081 0.00000 0.00000 0.00000 - C 3.39643 3.58686 -0.14841 0.04761 -0.01267 -0.03409 -959.21212 1798.64166 930.35352 0.00298 0.00000 0.00000 0.00000 - C 4.83904 3.53934 -0.22194 -0.01529 0.03463 0.01164 -481.57928 -1897.95816 1574.21886 -0.00431 0.00000 0.00000 0.00000 - C 5.85552 2.54913 10.33531 -0.05314 0.00150 0.02143 1238.57157 528.17690 464.52845 -0.01132 0.00000 0.00000 0.00000 - C 0.05512 2.57371 10.26461 0.07171 -0.02355 -0.02626 142.83438 384.87163 -2153.26124 -0.00554 0.00000 0.00000 0.00000 - C 6.54676 3.78069 10.36652 -0.01750 0.01205 -0.01372 -603.68342 -402.36143 1130.57044 -0.01482 0.00000 0.00000 0.00000 - C -0.54771 3.81868 10.27575 -0.05133 -0.01323 0.00220 578.60423 -1446.43658 -279.52166 0.02691 0.00000 0.00000 0.00000 -32 -time= 376.000 (fs) Energy= -186.47422 (Hartree) Temperature= 1215.715 (Given Temp.= 723.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.98015 -0.12088 -0.29963 0.01943 0.00700 0.00352 -1042.64110 653.05858 -81.70853 0.00945 0.00000 0.00000 0.00000 - C 1.22067 -0.03976 -0.46870 0.08479 0.00710 0.02530 -246.46434 -872.94814 -1221.89545 -0.01474 0.00000 0.00000 0.00000 - C 7.71571 1.10504 -0.26831 -0.05594 0.05140 -0.02332 -89.20801 595.24827 -431.50187 -0.00613 0.00000 0.00000 0.00000 - C 0.56689 1.20386 -0.32610 0.03268 -0.01805 -0.00607 -861.66799 200.82747 -1065.95011 0.02290 0.00000 0.00000 0.00000 - C 1.54088 0.07211 10.23658 0.00333 -0.00915 -0.00895 1331.52038 -101.48322 -871.33079 0.02121 0.00000 0.00000 0.00000 - C 4.35563 0.16343 10.51908 0.06974 -0.07062 -0.02254 82.25388 -209.95404 2438.50956 0.01654 0.00000 0.00000 0.00000 - C 2.23780 1.26377 10.28398 0.03678 0.06610 -0.00295 731.78484 496.64846 -1437.75707 -0.01381 0.00000 0.00000 0.00000 - C 3.74153 1.35197 10.42789 -0.11024 0.00256 -0.00492 1202.76075 -1211.18733 1642.71542 0.02685 0.00000 0.00000 0.00000 - C 6.99153 2.39244 -0.39841 -0.03845 -0.07291 0.02728 240.15980 424.47572 -1162.20325 -0.03046 0.00000 0.00000 0.00000 - C 1.32212 2.41627 -0.25044 -0.04699 0.01205 -0.03629 -695.44756 598.84449 -1277.51404 -0.02102 0.00000 0.00000 0.00000 - C 7.68197 3.57541 -0.43364 -0.00288 0.03107 0.00839 -342.32414 -1051.88933 -488.74810 0.02656 0.00000 0.00000 0.00000 - C 0.56332 3.68561 -0.45188 0.02016 -0.06954 0.01960 -342.19619 1622.07168 -706.74861 0.00689 0.00000 0.00000 0.00000 - C 1.55451 2.53339 10.13242 -0.01701 -0.00933 0.02155 1218.73936 738.77292 504.07498 -0.02115 0.00000 0.00000 0.00000 - C 4.37005 2.55267 10.49900 0.06648 0.06037 -0.02167 209.44716 -593.37596 -1.23582 -0.01458 0.00000 0.00000 0.00000 - C 2.28466 3.77139 10.13625 -0.00426 -0.00602 0.04152 -472.02983 960.47677 131.87918 -0.00896 0.00000 0.00000 0.00000 - C 3.70117 3.83052 10.45037 -0.03654 -0.03053 -0.01907 -516.17717 571.02175 778.30657 -0.01193 0.00000 0.00000 0.00000 - C 2.77182 -0.12474 -0.33191 -0.09876 0.04825 -0.00377 -1089.74333 -1353.83322 -261.41277 0.00243 0.00000 0.00000 0.00000 - C 5.59970 -0.13907 -0.14587 -0.04202 -0.01192 -0.03015 -208.87602 270.15006 1565.35375 -0.01640 0.00000 0.00000 0.00000 - C 3.40549 1.11776 -0.35031 0.04689 -0.00488 0.01513 452.41912 1196.55346 488.31209 -0.01202 0.00000 0.00000 0.00000 - C 4.88314 1.08739 -0.28255 -0.05609 -0.02239 0.01240 -1300.54952 -909.08159 -1177.58357 0.00638 0.00000 0.00000 0.00000 - C 5.79406 0.09740 10.33212 -0.01380 -0.02258 0.02710 677.45105 750.06224 -669.49844 -0.01272 0.00000 0.00000 0.00000 - C 0.12374 0.10520 10.24706 0.00667 0.01361 -0.01118 978.43387 -800.92681 745.88075 -0.00388 0.00000 0.00000 0.00000 - C 6.47747 1.29544 10.25595 0.03701 0.02271 0.00182 210.57477 860.60183 693.22525 0.02805 0.00000 0.00000 0.00000 - C -0.62048 1.32872 10.19140 0.01122 -0.00640 0.01383 262.57910 -9.75324 -1707.34154 -0.01276 0.00000 0.00000 0.00000 - C 2.70664 2.35609 -0.30560 0.00671 0.00801 0.01542 -324.93257 -1041.50796 757.21357 0.00755 0.00000 0.00000 0.00000 - C 5.48621 2.30857 -0.28519 0.09072 0.03080 -0.00723 89.16583 -773.03396 1357.57524 0.01776 0.00000 0.00000 0.00000 - C 3.38906 3.60380 -0.14077 0.05109 -0.04747 -0.03256 -736.99144 1694.01759 764.02771 0.00717 0.00000 0.00000 0.00000 - C 4.83374 3.52233 -0.20619 -0.01131 0.05152 0.01237 -529.68452 -1700.98065 1575.18842 -0.00632 0.00000 0.00000 0.00000 - C 5.86538 2.55432 10.34069 -0.06710 -0.00260 0.02251 985.61157 518.71340 538.09194 -0.00527 0.00000 0.00000 0.00000 - C 0.05943 2.57649 10.24265 0.07558 -0.03634 -0.02241 430.76117 277.59452 -2196.87575 -0.00027 0.00000 0.00000 0.00000 - C 6.54019 3.77727 10.37693 -0.00269 0.02212 -0.01785 -657.19091 -341.43316 1041.32864 -0.01479 0.00000 0.00000 0.00000 - C -0.54419 3.80411 10.27312 -0.05518 0.00617 0.00355 352.46200 -1457.75060 -262.37735 0.02748 0.00000 0.00000 0.00000 -32 -time= 377.000 (fs) Energy= -186.46938 (Hartree) Temperature= 1100.948 (Given Temp.= 722.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.97087 -0.11429 -0.30027 0.02655 -0.00092 0.00374 -928.34299 659.38431 -64.67811 0.00494 0.00000 0.00000 0.00000 - C 1.22174 -0.04791 -0.47948 0.08278 0.02678 0.02663 106.49254 -814.54138 -1077.71057 -0.01256 0.00000 0.00000 0.00000 - C 7.71257 1.11288 -0.27343 -0.05657 0.04264 -0.02469 -313.55489 783.98950 -511.71667 -0.00284 0.00000 0.00000 0.00000 - C 0.55990 1.20506 -0.33665 0.03879 -0.01808 -0.00712 -699.65829 120.65467 -1054.57101 0.01860 0.00000 0.00000 0.00000 - C 1.55388 0.07076 10.22780 -0.00877 0.00275 -0.00699 1299.95965 -135.23898 -878.23460 0.02483 0.00000 0.00000 0.00000 - C 4.35926 0.15853 10.54172 0.07324 -0.07218 -0.02675 362.92492 -489.91169 2264.22988 0.01879 0.00000 0.00000 0.00000 - C 2.24637 1.27125 10.26996 0.03723 0.05882 0.00308 856.49447 748.48911 -1401.09352 -0.01779 0.00000 0.00000 0.00000 - C 3.74867 1.34037 10.44356 -0.11232 0.01958 -0.00937 713.95548 -1159.78015 1567.02378 0.03008 0.00000 0.00000 0.00000 - C 6.99229 2.39358 -0.40853 -0.04298 -0.07710 0.03105 75.71989 113.72944 -1012.02359 -0.02551 0.00000 0.00000 0.00000 - C 1.31349 2.42254 -0.26426 -0.04075 0.00510 -0.03372 -862.87655 627.51054 -1381.78099 -0.02319 0.00000 0.00000 0.00000 - C 7.67854 3.56651 -0.43802 -0.00349 0.05293 0.00856 -342.42828 -889.99479 -438.12744 0.02345 0.00000 0.00000 0.00000 - C 0.56083 3.69846 -0.45791 0.01268 -0.08929 0.01837 -248.65268 1284.46636 -603.18953 0.01307 0.00000 0.00000 0.00000 - C 1.56559 2.54015 10.13817 -0.02282 -0.01245 0.01510 1108.31886 675.79472 574.56002 -0.02246 0.00000 0.00000 0.00000 - C 4.37478 2.54939 10.49811 0.06065 0.06137 -0.01906 472.55063 -327.89949 -89.32072 -0.02037 0.00000 0.00000 0.00000 - C 2.27993 3.78043 10.13921 0.00798 -0.01350 0.04155 -473.38077 903.45391 296.14102 -0.00209 0.00000 0.00000 0.00000 - C 3.69469 3.83479 10.45712 -0.02789 -0.03920 -0.01852 -647.20318 427.55718 674.38186 -0.01482 0.00000 0.00000 0.00000 - C 2.75728 -0.13585 -0.33459 -0.08864 0.07548 -0.00528 -1454.25420 -1111.86043 -267.94061 0.00025 0.00000 0.00000 0.00000 - C 5.59598 -0.13694 -0.13197 -0.04653 -0.02076 -0.03349 -372.59984 212.54063 1389.75265 -0.01577 0.00000 0.00000 0.00000 - C 3.41177 1.12912 -0.34498 0.02875 -0.02850 0.01244 627.68532 1136.16391 533.22245 -0.01250 0.00000 0.00000 0.00000 - C 4.86829 1.07770 -0.29343 -0.03999 -0.00990 0.01867 -1484.46525 -969.30641 -1087.32550 0.00941 0.00000 0.00000 0.00000 - C 5.80004 0.10372 10.32675 -0.01771 -0.02683 0.03383 598.42219 632.87514 -536.70095 -0.01774 0.00000 0.00000 0.00000 - C 0.13346 0.09802 10.25381 -0.00040 0.01495 -0.01579 972.41018 -718.50957 675.13547 -0.00982 0.00000 0.00000 0.00000 - C 6.48101 1.30467 10.26272 0.04057 0.01493 -0.00212 353.86098 923.74620 677.10772 0.02886 0.00000 0.00000 0.00000 - C -0.61748 1.32837 10.17546 0.01651 -0.00986 0.01753 299.28887 -35.43028 -1593.35665 -0.01591 0.00000 0.00000 0.00000 - C 2.70378 2.34635 -0.29765 0.00388 0.02738 0.01404 -286.64210 -973.69902 794.18843 0.00600 0.00000 0.00000 0.00000 - C 5.49076 2.30235 -0.27237 0.07962 0.02655 -0.01113 454.88565 -621.67568 1282.14122 0.01291 0.00000 0.00000 0.00000 - C 3.38401 3.61824 -0.13471 0.05171 -0.07611 -0.03043 -504.38272 1443.67352 605.75200 0.01080 0.00000 0.00000 0.00000 - C 4.82817 3.50799 -0.19047 -0.00576 0.06387 0.01231 -557.73104 -1433.98038 1572.07137 -0.00708 0.00000 0.00000 0.00000 - C 5.87217 2.55923 10.34680 -0.07717 -0.00641 0.02290 679.49973 490.56624 611.32827 0.00113 0.00000 0.00000 0.00000 - C 0.06666 2.57769 10.22051 0.07561 -0.04594 -0.01838 723.35795 120.47937 -2213.60359 0.00406 0.00000 0.00000 0.00000 - C 6.53373 3.77487 10.38627 0.01055 0.03067 -0.02145 -645.87825 -239.95856 933.43862 -0.01372 0.00000 0.00000 0.00000 - C -0.54303 3.79027 10.27073 -0.05519 0.02330 0.00476 116.22371 -1383.28794 -239.10069 0.02696 0.00000 0.00000 0.00000 -32 -time= 378.000 (fs) Energy= -186.46751 (Hartree) Temperature= 997.380 (Given Temp.= 721.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.96301 -0.10798 -0.30075 0.03007 -0.00725 0.00406 -786.01380 631.05645 -47.11038 0.00080 0.00000 0.00000 0.00000 - C 1.22612 -0.05466 -0.48877 0.07682 0.04215 0.02748 438.36488 -675.52910 -929.51281 -0.00996 0.00000 0.00000 0.00000 - C 7.70726 1.12216 -0.27936 -0.05285 0.03156 -0.02564 -531.41215 927.76427 -592.86047 0.00037 0.00000 0.00000 0.00000 - C 0.55473 1.20549 -0.34709 0.04104 -0.01730 -0.00801 -516.18953 42.80482 -1044.18719 0.01399 0.00000 0.00000 0.00000 - C 1.56604 0.06957 10.21906 -0.01951 0.01592 -0.00498 1215.90709 -119.04578 -873.87522 0.02701 0.00000 0.00000 0.00000 - C 4.36572 0.15088 10.56243 0.06972 -0.06727 -0.03067 646.55772 -764.50780 2071.25087 0.01977 0.00000 0.00000 0.00000 - C 2.25613 1.28084 10.25660 0.03554 0.04833 0.00870 975.62088 959.23217 -1336.39015 -0.02038 0.00000 0.00000 0.00000 - C 3.75099 1.33000 10.45827 -0.10612 0.03317 -0.01305 231.58694 -1037.10520 1470.55481 0.03055 0.00000 0.00000 0.00000 - C 6.99127 2.39154 -0.41702 -0.04495 -0.07499 0.03382 -101.50820 -203.36928 -848.36676 -0.01957 0.00000 0.00000 0.00000 - C 1.30353 2.42879 -0.27893 -0.03224 -0.00241 -0.03041 -996.05137 624.81770 -1467.11601 -0.02421 0.00000 0.00000 0.00000 - C 7.67511 3.56009 -0.44189 -0.00377 0.06856 0.00878 -343.84160 -642.06842 -387.10803 0.01944 0.00000 0.00000 0.00000 - C 0.55895 3.70720 -0.46297 0.00532 -0.10289 0.01683 -187.95419 874.28267 -506.22156 0.01791 0.00000 0.00000 0.00000 - C 1.57534 2.54615 10.14431 -0.02724 -0.01431 0.00871 974.38193 600.06509 614.39041 -0.02256 0.00000 0.00000 0.00000 - C 4.38179 2.54873 10.49648 0.05045 0.05669 -0.01623 700.99489 -66.65912 -163.34920 -0.02470 0.00000 0.00000 0.00000 - C 2.27569 3.78858 10.14374 0.01863 -0.02093 0.04096 -423.36420 814.97190 453.66218 0.00459 0.00000 0.00000 0.00000 - C 3.68733 3.83732 10.46286 -0.01722 -0.04522 -0.01742 -736.25116 252.55257 574.07328 -0.01637 0.00000 0.00000 0.00000 - C 2.73968 -0.14350 -0.33738 -0.07401 0.09189 -0.00549 -1759.71668 -764.16108 -279.40711 -0.00218 0.00000 0.00000 0.00000 - C 5.59050 -0.13574 -0.11995 -0.04821 -0.02716 -0.03613 -547.50377 120.38439 1202.02571 -0.01481 0.00000 0.00000 0.00000 - C 3.41898 1.13890 -0.33934 0.00864 -0.04639 0.00967 720.90384 978.16344 563.76958 -0.01092 0.00000 0.00000 0.00000 - C 4.85238 1.06797 -0.30314 -0.02002 0.00321 0.02455 -1591.38671 -973.36304 -971.05738 0.01174 0.00000 0.00000 0.00000 - C 5.80508 0.10873 10.32296 -0.01884 -0.02859 0.03929 504.25681 500.41268 -379.45583 -0.02116 0.00000 0.00000 0.00000 - C 0.14281 0.09171 10.25967 -0.00718 0.01517 -0.02011 934.52017 -631.08912 585.84475 -0.01486 0.00000 0.00000 0.00000 - C 6.48606 1.31417 10.26916 0.04102 0.00655 -0.00534 505.27017 949.89553 643.23794 0.02786 0.00000 0.00000 0.00000 - C -0.61393 1.32763 10.16083 0.02146 -0.01222 0.02072 355.10568 -74.11432 -1462.87822 -0.01768 0.00000 0.00000 0.00000 - C 2.70117 2.33809 -0.28944 0.00056 0.04362 0.01203 -260.24295 -826.32152 821.49888 0.00419 0.00000 0.00000 0.00000 - C 5.49836 2.29745 -0.26048 0.06437 0.02124 -0.01456 760.95804 -490.79447 1189.13041 0.00687 0.00000 0.00000 0.00000 - C 3.38126 3.62905 -0.13011 0.04820 -0.09524 -0.02839 -275.79602 1081.02346 459.66736 0.01307 0.00000 0.00000 0.00000 - C 4.82256 3.49678 -0.17483 0.00104 0.07143 0.01146 -560.31439 -1121.39552 1563.39575 -0.00673 0.00000 0.00000 0.00000 - C 5.87558 2.56369 10.35362 -0.08254 -0.00941 0.02254 341.02132 446.27291 681.41739 0.00730 0.00000 0.00000 0.00000 - C 0.07669 2.57699 10.19845 0.07146 -0.05081 -0.01392 1003.16473 -70.41446 -2205.69849 0.00705 0.00000 0.00000 0.00000 - C 6.52794 3.77381 10.39438 0.02148 0.03675 -0.02441 -578.99993 -106.56999 811.59121 -0.01171 0.00000 0.00000 0.00000 - C -0.54415 3.77790 10.26862 -0.05110 0.03614 0.00559 -112.06843 -1237.19182 -210.91575 0.02527 0.00000 0.00000 0.00000 -32 -time= 379.000 (fs) Energy= -186.46994 (Hartree) Temperature= 921.307 (Given Temp.= 720.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.95668 -0.10221 -0.30103 0.03008 -0.01206 0.00444 -632.90646 576.60078 -28.84587 -0.00278 0.00000 0.00000 0.00000 - C 1.23344 -0.05944 -0.49659 0.06560 0.05139 0.02787 732.23379 -477.85084 -781.24403 -0.00705 0.00000 0.00000 0.00000 - C 7.70001 1.13235 -0.28609 -0.04499 0.01844 -0.02614 -724.43393 1018.77476 -673.25248 0.00348 0.00000 0.00000 0.00000 - C 0.55144 1.20520 -0.35744 0.03957 -0.01576 -0.00871 -329.36591 -29.00845 -1035.17924 0.00923 0.00000 0.00000 0.00000 - C 1.57693 0.06907 10.21047 -0.02821 0.02866 -0.00304 1088.50543 -49.79870 -859.36678 0.02762 0.00000 0.00000 0.00000 - C 4.37476 0.14082 10.58108 0.05963 -0.05636 -0.03429 903.36133 -1006.72508 1864.55565 0.01924 0.00000 0.00000 0.00000 - C 2.26693 1.29201 10.24412 0.03177 0.03571 0.01373 1080.82154 1116.93426 -1248.03955 -0.02143 0.00000 0.00000 0.00000 - C 3.74891 1.32139 10.47186 -0.09246 0.04183 -0.01583 -207.63739 -861.42842 1359.15847 0.02851 0.00000 0.00000 0.00000 - C 6.98848 2.38655 -0.42379 -0.04424 -0.06616 0.03551 -279.63835 -499.18176 -677.61803 -0.01303 0.00000 0.00000 0.00000 - C 1.29266 2.43469 -0.29425 -0.02232 -0.01009 -0.02648 -1087.10505 590.19382 -1532.06563 -0.02366 0.00000 0.00000 0.00000 - C 7.67165 3.55670 -0.44525 -0.00443 0.07706 0.00904 -345.46462 -338.72173 -336.17151 0.01465 0.00000 0.00000 0.00000 - C 0.55736 3.71142 -0.46715 -0.00044 -0.10850 0.01499 -158.92061 422.56729 -417.95280 0.02084 0.00000 0.00000 0.00000 - C 1.58359 2.55133 10.15056 -0.02998 -0.01497 0.00260 825.23132 518.20720 625.20115 -0.02146 0.00000 0.00000 0.00000 - C 4.39056 2.55038 10.49425 0.03679 0.04785 -0.01310 877.55191 165.70322 -222.67421 -0.02716 0.00000 0.00000 0.00000 - C 2.27238 3.79556 10.14976 0.02685 -0.02743 0.03981 -331.03354 697.74576 601.57150 0.01061 0.00000 0.00000 0.00000 - C 3.67956 3.83791 10.46766 -0.00490 -0.04851 -0.01585 -776.74341 59.24558 480.59524 -0.01658 0.00000 0.00000 0.00000 - C 2.71979 -0.14711 -0.34029 -0.05370 0.09664 -0.00406 -1989.64267 -361.39570 -290.60833 -0.00447 0.00000 0.00000 0.00000 - C 5.58329 -0.13568 -0.10988 -0.04705 -0.03116 -0.03822 -721.11268 5.53964 1007.74751 -0.01376 0.00000 0.00000 0.00000 - C 3.42625 1.14642 -0.33354 -0.01306 -0.05795 0.00705 727.23258 751.28611 580.47525 -0.00760 0.00000 0.00000 0.00000 - C 4.83629 1.05875 -0.31147 0.00237 0.01522 0.02985 -1609.20985 -921.63721 -833.01605 0.01364 0.00000 0.00000 0.00000 - C 5.80916 0.11238 10.32091 -0.01742 -0.02799 0.04340 407.85017 364.67585 -205.19449 -0.02269 0.00000 0.00000 0.00000 - C 0.15149 0.08626 10.26448 -0.01335 0.01464 -0.02402 868.27097 -544.50183 480.99284 -0.01857 0.00000 0.00000 0.00000 - C 6.49257 1.32356 10.27512 0.03845 -0.00173 -0.00776 651.40609 938.67337 595.97195 0.02523 0.00000 0.00000 0.00000 - C -0.60965 1.32642 10.14763 0.02581 -0.01350 0.02331 427.95440 -120.68924 -1320.80738 -0.01799 0.00000 0.00000 0.00000 - C 2.69870 2.33192 -0.28106 -0.00219 0.05588 0.00945 -247.63883 -616.70917 837.52604 0.00229 0.00000 0.00000 0.00000 - C 5.50828 2.29359 -0.24965 0.04615 0.01606 -0.01733 991.53221 -385.20588 1082.78241 0.00037 0.00000 0.00000 0.00000 - C 3.38056 3.63557 -0.12685 0.03990 -0.10346 -0.02702 -69.49634 652.09618 326.27471 0.01349 0.00000 0.00000 0.00000 - C 4.81723 3.48890 -0.15936 0.00858 0.07440 0.00985 -533.82898 -787.34693 1547.63006 -0.00563 0.00000 0.00000 0.00000 - C 5.87551 2.56759 10.36107 -0.08253 -0.01117 0.02146 -7.01187 390.37646 745.58910 0.01270 0.00000 0.00000 0.00000 - C 0.08922 2.57425 10.17671 0.06314 -0.05031 -0.00894 1252.86174 -273.49933 -2174.44927 0.00845 0.00000 0.00000 0.00000 - C 6.52325 3.77427 10.40119 0.02951 0.03961 -0.02673 -468.93799 46.60718 680.33080 -0.00898 0.00000 0.00000 0.00000 - C -0.54729 3.76749 10.26683 -0.04307 0.04358 0.00582 -314.68500 -1041.52716 -179.91703 0.02249 0.00000 0.00000 0.00000 -32 -time= 380.000 (fs) Energy= -186.47593 (Hartree) Temperature= 874.369 (Given Temp.= 719.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.95183 -0.09717 -0.30113 0.02714 -0.01559 0.00490 -484.79170 503.83339 -9.75014 -0.00573 0.00000 0.00000 0.00000 - C 1.24312 -0.06194 -0.50295 0.04837 0.05396 0.02774 967.37665 -249.92614 -635.99711 -0.00388 0.00000 0.00000 0.00000 - C 7.69125 1.14286 -0.29360 -0.03369 0.00367 -0.02616 -876.43773 1051.11620 -751.16959 0.00645 0.00000 0.00000 0.00000 - C 0.54988 1.20428 -0.36772 0.03493 -0.01363 -0.00920 -155.47146 -91.60810 -1027.50209 0.00438 0.00000 0.00000 0.00000 - C 1.58622 0.06976 10.20211 -0.03428 0.03916 -0.00122 929.07419 68.31669 -836.05057 0.02653 0.00000 0.00000 0.00000 - C 4.38583 0.12889 10.59756 0.04412 -0.04103 -0.03755 1107.24308 -1193.03672 1648.12644 0.01718 0.00000 0.00000 0.00000 - C 2.27858 1.30416 10.23271 0.02601 0.02206 0.01798 1164.52475 1215.08132 -1140.63604 -0.02094 0.00000 0.00000 0.00000 - C 3.74318 1.31482 10.48424 -0.07283 0.04535 -0.01777 -573.31495 -656.25897 1238.46585 0.02452 0.00000 0.00000 0.00000 - C 6.98401 2.37909 -0.42885 -0.04098 -0.05103 0.03614 -447.09884 -746.26193 -505.74971 -0.00615 0.00000 0.00000 0.00000 - C 1.28134 2.43994 -0.31001 -0.01183 -0.01758 -0.02204 -1132.24404 524.84130 -1575.68052 -0.02137 0.00000 0.00000 0.00000 - C 7.66816 3.55658 -0.44811 -0.00564 0.07856 0.00936 -349.01695 -12.63392 -285.66721 0.00927 0.00000 0.00000 0.00000 - C 0.55582 3.71108 -0.47055 -0.00389 -0.10546 0.01279 -154.07239 -34.27099 -339.95605 0.02163 0.00000 0.00000 0.00000 - C 1.59028 2.55569 10.15666 -0.03100 -0.01450 -0.00306 669.54413 436.07640 609.66461 -0.01927 0.00000 0.00000 0.00000 - C 4.40046 2.55391 10.49158 0.02052 0.03650 -0.00974 990.04263 352.56446 -266.53109 -0.02759 0.00000 0.00000 0.00000 - C 2.27030 3.80113 10.15714 0.03194 -0.03208 0.03816 -208.55567 557.69241 737.63385 0.01564 0.00000 0.00000 0.00000 - C 3.67192 3.83651 10.47163 0.00861 -0.04909 -0.01379 -764.28112 -139.57960 396.37785 -0.01558 0.00000 0.00000 0.00000 - C 2.69854 -0.14666 -0.34324 -0.02733 0.09124 -0.00095 -2124.29926 44.89319 -295.03373 -0.00608 0.00000 0.00000 0.00000 - C 5.57447 -0.13689 -0.10177 -0.04316 -0.03278 -0.03981 -881.61677 -120.82853 811.02468 -0.01278 0.00000 0.00000 0.00000 - C 3.43269 1.15127 -0.32769 -0.03538 -0.06331 0.00481 644.15095 485.45982 584.78792 -0.00331 0.00000 0.00000 0.00000 - C 4.82096 1.05053 -0.31824 0.02514 0.02503 0.03441 -1532.67758 -821.67143 -677.63568 0.01520 0.00000 0.00000 0.00000 - C 5.81237 0.11474 10.32069 -0.01372 -0.02534 0.04612 320.37520 236.20224 -21.05565 -0.02226 0.00000 0.00000 0.00000 - C 0.15927 0.08164 10.26812 -0.01868 0.01370 -0.02740 778.13140 -462.59116 363.68254 -0.02072 0.00000 0.00000 0.00000 - C 6.50037 1.33249 10.28051 0.03333 -0.00929 -0.00940 780.01858 892.67816 539.68052 0.02124 0.00000 0.00000 0.00000 - C -0.60451 1.32472 10.13591 0.02918 -0.01382 0.02526 514.67119 -170.29934 -1171.59915 -0.01691 0.00000 0.00000 0.00000 - C 2.69624 2.32827 -0.27265 -0.00373 0.06355 0.00637 -246.17548 -364.83217 840.87800 0.00038 0.00000 0.00000 0.00000 - C 5.51965 2.29055 -0.23997 0.02619 0.01181 -0.01928 1137.16271 -304.13992 967.53262 -0.00582 0.00000 0.00000 0.00000 - C 3.38151 3.63763 -0.12482 0.02736 -0.10167 -0.02641 94.96671 206.14163 203.24417 0.01207 0.00000 0.00000 0.00000 - C 4.81246 3.48437 -0.14413 0.01625 0.07325 0.00767 -476.89962 -453.38182 1523.09712 -0.00426 0.00000 0.00000 0.00000 - C 5.87210 2.57088 10.36909 -0.07677 -0.01148 0.01975 -340.83704 328.92439 801.38366 0.01693 0.00000 0.00000 0.00000 - C 0.10379 2.56959 10.15551 0.05110 -0.04480 -0.00349 1456.43183 -465.79504 -2120.32787 0.00830 0.00000 0.00000 0.00000 - C 6.51995 3.77632 10.40662 0.03436 0.03889 -0.02840 -329.97174 205.06983 543.72541 -0.00584 0.00000 0.00000 0.00000 - C -0.55205 3.75927 10.26534 -0.03169 0.04565 0.00532 -475.95167 -821.77564 -148.96303 0.01876 0.00000 0.00000 0.00000 -32 -time= 381.000 (fs) Energy= -186.48310 (Hartree) Temperature= 844.571 (Given Temp.= 718.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.94829 -0.09298 -0.30103 0.02198 -0.01792 0.00533 -354.16725 419.15495 10.32877 -0.00813 0.00000 0.00000 0.00000 - C 1.25433 -0.06215 -0.50791 0.02530 0.05051 0.02698 1121.51584 -20.88739 -496.61546 -0.00045 0.00000 0.00000 0.00000 - C 7.68150 1.15307 -0.30185 -0.01993 -0.01226 -0.02563 -975.10005 1020.84450 -824.87884 0.00918 0.00000 0.00000 0.00000 - C 0.54981 1.20286 -0.37792 0.02799 -0.01107 -0.00948 -7.48176 -142.79586 -1020.73357 -0.00052 0.00000 0.00000 0.00000 - C 1.59372 0.07200 10.19406 -0.03733 0.04591 0.00048 750.47589 223.83680 -805.21785 0.02383 0.00000 0.00000 0.00000 - C 4.39821 0.11581 10.61181 0.02494 -0.02356 -0.04028 1238.21951 -1307.77359 1425.28538 0.01376 0.00000 0.00000 0.00000 - C 2.29078 1.31668 10.22252 0.01828 0.00841 0.02135 1219.73695 1252.15276 -1019.03663 -0.01904 0.00000 0.00000 0.00000 - C 3.73475 1.31038 10.49538 -0.04919 0.04463 -0.01895 -843.35797 -444.57786 1113.26074 0.01929 0.00000 0.00000 0.00000 - C 6.97807 2.36988 -0.43223 -0.03571 -0.03103 0.03571 -593.70651 -920.67740 -337.95830 0.00079 0.00000 0.00000 0.00000 - C 1.27003 2.44425 -0.32598 -0.00132 -0.02477 -0.01732 -1131.48560 431.17902 -1597.31272 -0.01750 0.00000 0.00000 0.00000 - C 7.66459 3.55963 -0.45046 -0.00721 0.07395 0.00968 -356.83728 305.75709 -235.65597 0.00357 0.00000 0.00000 0.00000 - C 0.55419 3.70649 -0.47329 -0.00512 -0.09449 0.01033 -163.20182 -459.46971 -273.74257 0.02037 0.00000 0.00000 0.00000 - C 1.59544 2.55928 10.16237 -0.03016 -0.01314 -0.00811 515.38800 358.69957 570.96873 -0.01617 0.00000 0.00000 0.00000 - C 4.41077 2.55876 10.48864 0.00263 0.02399 -0.00615 1030.55930 485.09816 -294.63003 -0.02606 0.00000 0.00000 0.00000 - C 2.26959 3.80517 10.16574 0.03349 -0.03394 0.03605 -70.35324 403.98157 860.20444 0.01941 0.00000 0.00000 0.00000 - C 3.66496 3.83319 10.47486 0.02247 -0.04715 -0.01141 -696.60553 -332.16930 323.42437 -0.01356 0.00000 0.00000 0.00000 - C 2.67711 -0.14254 -0.34610 0.00392 0.07884 0.00332 -2143.64442 412.09820 -286.36754 -0.00652 0.00000 0.00000 0.00000 - C 5.56429 -0.13937 -0.09562 -0.03687 -0.03207 -0.04087 -1018.36277 -248.23360 614.97570 -0.01182 0.00000 0.00000 0.00000 - C 3.43742 1.15336 -0.32190 -0.05646 -0.06313 0.00307 473.36177 208.49080 578.99365 0.00099 0.00000 0.00000 0.00000 - C 4.80731 1.04368 -0.32334 0.04590 0.03212 0.03810 -1365.13746 -685.12821 -509.47449 0.01630 0.00000 0.00000 0.00000 - C 5.81488 0.11597 10.32236 -0.00834 -0.02116 0.04747 251.12363 123.55231 166.31366 -0.02009 0.00000 0.00000 0.00000 - C 0.16596 0.07776 10.27049 -0.02299 0.01261 -0.03017 669.16052 -387.29310 237.07125 -0.02128 0.00000 0.00000 0.00000 - C 6.50919 1.34065 10.28530 0.02612 -0.01548 -0.01028 881.36019 816.77990 478.34989 0.01617 0.00000 0.00000 0.00000 - C -0.59840 1.32253 10.12572 0.03128 -0.01326 0.02657 610.63884 -218.89952 -1019.23320 -0.01470 0.00000 0.00000 0.00000 - C 2.69373 2.32735 -0.26435 -0.00383 0.06647 0.00288 -250.67744 -92.04772 830.40748 -0.00140 0.00000 0.00000 0.00000 - C 5.53159 2.28812 -0.23150 0.00558 0.00874 -0.02030 1194.31553 -243.27294 847.84562 -0.01108 0.00000 0.00000 0.00000 - C 3.38353 3.63549 -0.12394 0.01234 -0.09240 -0.02625 201.57295 -214.01335 87.52512 0.00917 0.00000 0.00000 0.00000 - C 4.80855 3.48299 -0.12924 0.02322 0.06852 0.00497 -390.66935 -137.56163 1488.56160 -0.00296 0.00000 0.00000 0.00000 - C 5.86574 2.57357 10.37755 -0.06532 -0.01043 0.01736 -636.78123 268.37116 846.71643 0.01987 0.00000 0.00000 0.00000 - C 0.11979 2.56332 10.13507 0.03615 -0.03558 0.00214 1600.64314 -627.04054 -2043.53398 0.00687 0.00000 0.00000 0.00000 - C 6.51818 3.77986 10.41068 0.03601 0.03465 -0.02930 -176.76980 353.62189 405.35237 -0.00259 0.00000 0.00000 0.00000 - C -0.55789 3.75325 10.26412 -0.01795 0.04345 0.00398 -583.73256 -601.77697 -121.19408 0.01432 0.00000 0.00000 0.00000 -32 -time= 382.000 (fs) Energy= -186.48884 (Hartree) Temperature= 814.272 (Given Temp.= 717.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.94579 -0.08970 -0.30072 0.01546 -0.01912 0.00568 -249.67581 328.23611 31.28168 -0.01001 0.00000 0.00000 0.00000 - C 1.26608 -0.06030 -0.51157 -0.00212 0.04264 0.02560 1174.47886 184.28841 -365.81349 0.00318 0.00000 0.00000 0.00000 - C 7.67137 1.16233 -0.31077 -0.00499 -0.02844 -0.02466 -1012.74840 926.34766 -892.35503 0.01145 0.00000 0.00000 0.00000 - C 0.55087 1.20104 -0.38807 0.01961 -0.00836 -0.00961 106.02814 -181.28302 -1014.29235 -0.00535 0.00000 0.00000 0.00000 - C 1.59939 0.07599 10.18638 -0.03722 0.04798 0.00217 566.51176 399.61207 -767.99153 0.01977 0.00000 0.00000 0.00000 - C 4.41106 0.10235 10.62381 0.00417 -0.00617 -0.04232 1284.59448 -1345.47072 1199.52677 0.00932 0.00000 0.00000 0.00000 - C 2.30318 1.32899 10.21364 0.00875 -0.00433 0.02371 1239.98750 1231.02972 -887.99920 -0.01595 0.00000 0.00000 0.00000 - C 3.72470 1.30793 10.50525 -0.02360 0.04103 -0.01950 -1005.10725 -244.52962 987.45552 0.01351 0.00000 0.00000 0.00000 - C 6.97095 2.35982 -0.43402 -0.02900 -0.00823 0.03436 -711.96514 -1005.60834 -178.86788 0.00751 0.00000 0.00000 0.00000 - C 1.25916 2.44737 -0.34195 0.00878 -0.03137 -0.01253 -1087.01884 312.04703 -1597.20459 -0.01251 0.00000 0.00000 0.00000 - C 7.66089 3.56555 -0.45233 -0.00862 0.06460 0.00995 -370.27546 591.32358 -186.32020 -0.00207 0.00000 0.00000 0.00000 - C 0.55242 3.69827 -0.47549 -0.00502 -0.07735 0.00770 -176.70100 -821.29206 -220.08838 0.01754 0.00000 0.00000 0.00000 - C 1.59915 2.56218 10.16750 -0.02749 -0.01113 -0.01234 370.74948 289.78304 512.86985 -0.01243 0.00000 0.00000 0.00000 - C 4.42073 2.56437 10.48557 -0.01589 0.01144 -0.00249 995.86679 560.76469 -306.68868 -0.02285 0.00000 0.00000 0.00000 - C 2.27028 3.80766 10.17542 0.03156 -0.03257 0.03349 68.15984 248.97915 967.94663 0.02170 0.00000 0.00000 0.00000 - C 3.65921 3.82811 10.47749 0.03578 -0.04298 -0.00884 -575.06991 -508.20514 262.89997 -0.01077 0.00000 0.00000 0.00000 - C 2.65677 -0.13541 -0.34871 0.03769 0.06275 0.00820 -2033.41562 712.74136 -260.49387 -0.00552 0.00000 0.00000 0.00000 - C 5.55306 -0.14304 -0.09139 -0.02863 -0.02912 -0.04140 -1122.62346 -366.96676 422.47474 -0.01063 0.00000 0.00000 0.00000 - C 3.43967 1.15280 -0.31624 -0.07385 -0.05852 0.00185 224.23004 -55.94022 565.74753 0.00434 0.00000 0.00000 0.00000 - C 4.79612 1.03843 -0.32667 0.06215 0.03658 0.04085 -1119.42615 -525.09097 -333.13846 0.01664 0.00000 0.00000 0.00000 - C 5.81694 0.11630 10.32587 -0.00182 -0.01586 0.04753 206.37875 32.57533 350.77647 -0.01653 0.00000 0.00000 0.00000 - C 0.17143 0.07457 10.27153 -0.02603 0.01152 -0.03234 546.76868 -319.24032 104.46058 -0.02041 0.00000 0.00000 0.00000 - C 6.51867 1.34784 10.28945 0.01759 -0.02007 -0.01048 948.18328 718.23256 415.56352 0.01033 0.00000 0.00000 0.00000 - C -0.59130 1.31990 10.11705 0.03190 -0.01194 0.02729 710.27811 -262.88116 -867.07583 -0.01168 0.00000 0.00000 0.00000 - C 2.69118 2.32916 -0.25630 -0.00295 0.06477 -0.00091 -255.12302 180.78774 805.34437 -0.00288 0.00000 0.00000 0.00000 - C 5.54324 2.28615 -0.22421 -0.01466 0.00681 -0.02038 1164.33639 -197.23079 728.26433 -0.01502 0.00000 0.00000 0.00000 - C 3.38595 3.62971 -0.12417 -0.00271 -0.07843 -0.02603 242.60310 -578.20149 -22.62575 0.00533 0.00000 0.00000 0.00000 - C 4.80575 3.48445 -0.11481 0.02863 0.06083 0.00188 -279.57690 145.55366 1442.96884 -0.00201 0.00000 0.00000 0.00000 - C 5.85701 2.57571 10.38635 -0.04875 -0.00841 0.01439 -872.84174 214.37705 879.47339 0.02153 0.00000 0.00000 0.00000 - C 0.13656 2.55589 10.11562 0.01952 -0.02438 0.00776 1676.37863 -743.31666 -1945.07150 0.00459 0.00000 0.00000 0.00000 - C 6.51795 3.78464 10.41337 0.03478 0.02747 -0.02940 -23.37316 478.17279 268.89094 0.00042 0.00000 0.00000 0.00000 - C -0.56420 3.74925 10.26312 -0.00308 0.03844 0.00191 -630.59197 -399.59467 -99.91837 0.00945 0.00000 0.00000 0.00000 -32 -time= 383.000 (fs) Energy= -186.49152 (Hartree) Temperature= 769.965 (Given Temp.= 716.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.94403 -0.08734 -0.30019 0.00840 -0.01922 0.00582 -176.00740 236.24357 52.70023 -0.01139 0.00000 0.00000 0.00000 - C 1.27721 -0.05682 -0.51403 -0.03125 0.03211 0.02361 1113.28474 348.35856 -246.10037 0.00670 0.00000 0.00000 0.00000 - C 7.66150 1.17003 -0.32029 0.00963 -0.04355 -0.02325 -987.53575 769.88094 -952.17444 0.01296 0.00000 0.00000 0.00000 - C 0.55268 1.19897 -0.39814 0.01065 -0.00582 -0.00959 180.53018 -206.94954 -1007.83779 -0.00985 0.00000 0.00000 0.00000 - C 1.60330 0.08175 10.17913 -0.03423 0.04528 0.00392 390.71278 575.62781 -724.96070 0.01474 0.00000 0.00000 0.00000 - C 4.42350 0.08925 10.63355 -0.01605 0.00956 -0.04354 1243.90616 -1310.14707 974.57423 0.00426 0.00000 0.00000 0.00000 - C 2.31537 1.34058 10.20612 -0.00226 -0.01550 0.02500 1219.79711 1158.34933 -752.51993 -0.01196 0.00000 0.00000 0.00000 - C 3.71414 1.30725 10.51389 0.00179 0.03572 -0.01954 -1055.46719 -67.76123 864.27016 0.00774 0.00000 0.00000 0.00000 - C 6.96298 2.34989 -0.43434 -0.02131 0.01482 0.03225 -797.27935 -993.82613 -32.10381 0.01365 0.00000 0.00000 0.00000 - C 1.24913 2.44909 -0.35772 0.01825 -0.03719 -0.00781 -1002.82136 171.27983 -1576.41783 -0.00698 0.00000 0.00000 0.00000 - C 7.65700 3.57381 -0.45370 -0.00941 0.05198 0.01020 -388.53299 825.94016 -137.87618 -0.00718 0.00000 0.00000 0.00000 - C 0.55053 3.68730 -0.47728 -0.00448 -0.05634 0.00505 -189.05175 -1097.15385 -179.22791 0.01377 0.00000 0.00000 0.00000 - C 1.60158 2.56449 10.17190 -0.02307 -0.00877 -0.01569 243.03307 231.80365 439.86569 -0.00825 0.00000 0.00000 0.00000 - C 4.42960 2.57019 10.48254 -0.03385 -0.00047 0.00113 887.02132 581.85520 -303.13324 -0.01833 0.00000 0.00000 0.00000 - C 2.27220 3.80872 10.18602 0.02667 -0.02811 0.03048 192.66596 106.15844 1059.78615 0.02239 0.00000 0.00000 0.00000 - C 3.65516 3.82152 10.47964 0.04743 -0.03694 -0.00629 -404.67508 -659.16350 215.23372 -0.00745 0.00000 0.00000 0.00000 - C 2.63887 -0.12607 -0.35087 0.07070 0.04561 0.01303 -1789.96197 934.42481 -215.81341 -0.00315 0.00000 0.00000 0.00000 - C 5.54118 -0.14773 -0.08903 -0.01896 -0.02404 -0.04129 -1188.02922 -468.21811 236.06339 -0.00891 0.00000 0.00000 0.00000 - C 3.43882 1.14990 -0.31077 -0.08499 -0.05071 0.00107 -84.31537 -289.99566 547.72305 0.00618 0.00000 0.00000 0.00000 - C 4.78794 1.03490 -0.32820 0.07177 0.03898 0.04271 -818.06010 -353.71245 -153.21807 0.01587 0.00000 0.00000 0.00000 - C 5.81884 0.11597 10.33114 0.00514 -0.00992 0.04647 189.78044 -33.00059 527.03279 -0.01200 0.00000 0.00000 0.00000 - C 0.17560 0.07199 10.27122 -0.02772 0.01052 -0.03386 417.06124 -258.37819 -31.05660 -0.01837 0.00000 0.00000 0.00000 - C 6.52844 1.35389 10.29300 0.00851 -0.02294 -0.01004 976.82044 604.91870 354.46345 0.00405 0.00000 0.00000 0.00000 - C -0.58322 1.31691 10.10987 0.03081 -0.01001 0.02750 807.40338 -299.39001 -718.06525 -0.00822 0.00000 0.00000 0.00000 - C 2.68862 2.33351 -0.24864 -0.00182 0.05878 -0.00487 -255.59108 434.47718 765.44559 -0.00391 0.00000 0.00000 0.00000 - C 5.55377 2.28454 -0.21808 -0.03360 0.00583 -0.01949 1052.92806 -160.86132 613.12095 -0.01738 0.00000 0.00000 0.00000 - C 3.38816 3.62102 -0.12544 -0.01544 -0.06194 -0.02534 220.80344 -869.32660 -126.97162 0.00121 0.00000 0.00000 0.00000 - C 4.80424 3.48830 -0.10095 0.03162 0.05075 -0.00152 -151.31991 384.88816 1385.76417 -0.00158 0.00000 0.00000 0.00000 - C 5.84670 2.57742 10.39533 -0.02832 -0.00597 0.01096 -1030.78639 170.77034 898.09952 0.02203 0.00000 0.00000 0.00000 - C 0.15336 2.54780 10.09735 0.00246 -0.01270 0.01316 1680.18780 -808.56188 -1826.70602 0.00190 0.00000 0.00000 0.00000 - C 6.51913 3.79032 10.41475 0.03120 0.01822 -0.02875 118.26000 567.78428 137.88598 0.00303 0.00000 0.00000 0.00000 - C -0.57034 3.74699 10.26225 0.01162 0.03203 -0.00064 -614.76121 -226.31482 -87.84593 0.00445 0.00000 0.00000 0.00000 -32 -time= 384.000 (fs) Energy= -186.49111 (Hartree) Temperature= 708.333 (Given Temp.= 715.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.94269 -0.08586 -0.29945 0.00152 -0.01822 0.00572 -134.08334 147.89664 73.73615 -0.01222 0.00000 0.00000 0.00000 - C 1.28657 -0.05220 -0.51543 -0.05835 0.02035 0.02130 936.68454 462.35507 -139.67486 0.00966 0.00000 0.00000 0.00000 - C 7.65246 1.17562 -0.33033 0.02241 -0.05595 -0.02164 -903.97712 559.08345 -1003.19403 0.01344 0.00000 0.00000 0.00000 - C 0.55483 1.19676 -0.40816 0.00180 -0.00378 -0.00947 215.40401 -221.13874 -1001.15190 -0.01363 0.00000 0.00000 0.00000 - C 1.60564 0.08907 10.17236 -0.02899 0.03847 0.00584 234.72805 732.58466 -676.45009 0.00910 0.00000 0.00000 0.00000 - C 4.43472 0.07713 10.64110 -0.03388 0.02276 -0.04390 1122.82863 -1212.31777 754.45342 -0.00106 0.00000 0.00000 0.00000 - C 2.32693 1.35101 10.19994 -0.01410 -0.02466 0.02542 1155.55309 1043.34408 -617.58363 -0.00746 0.00000 0.00000 0.00000 - C 3.70414 1.30805 10.52135 0.02523 0.02961 -0.01924 -1000.49968 79.65810 746.12344 0.00230 0.00000 0.00000 0.00000 - C 6.95450 2.34100 -0.43335 -0.01281 0.03557 0.02970 -847.32572 -889.01272 99.55322 0.01879 0.00000 0.00000 0.00000 - C 1.24029 2.44922 -0.37308 0.02679 -0.04178 -0.00325 -883.74402 13.24128 -1536.81430 -0.00151 0.00000 0.00000 0.00000 - C 7.65291 3.58379 -0.45461 -0.00930 0.03726 0.01041 -409.00255 998.65379 -90.52648 -0.01130 0.00000 0.00000 0.00000 - C 0.54855 3.67455 -0.47879 -0.00429 -0.03368 0.00254 -198.61299 -1275.22863 -150.82626 0.00973 0.00000 0.00000 0.00000 - C 1.60296 2.56635 10.17546 -0.01724 -0.00629 -0.01818 138.84702 185.86521 356.46324 -0.00379 0.00000 0.00000 0.00000 - C 4.43670 2.57572 10.47969 -0.04979 -0.01131 0.00458 710.16014 553.66729 -284.95160 -0.01295 0.00000 0.00000 0.00000 - C 2.27512 3.80860 10.19737 0.01983 -0.02115 0.02709 291.73241 -12.22108 1134.93810 0.02155 0.00000 0.00000 0.00000 - C 3.65321 3.81373 10.48144 0.05630 -0.02941 -0.00394 -194.69798 -778.65322 179.96102 -0.00385 0.00000 0.00000 0.00000 - C 2.62464 -0.11530 -0.35240 0.09900 0.02893 0.01715 -1423.35467 1076.48573 -153.52332 0.00016 0.00000 0.00000 0.00000 - C 5.52908 -0.15317 -0.08845 -0.00835 -0.01692 -0.04056 -1210.92849 -544.19459 58.42922 -0.00644 0.00000 0.00000 0.00000 - C 3.43458 1.14508 -0.30549 -0.08805 -0.04072 0.00067 -423.93375 -481.80502 527.19190 0.00640 0.00000 0.00000 0.00000 - C 4.78303 1.03309 -0.32794 0.07359 0.03968 0.04377 -491.04609 -180.19056 26.20968 0.01372 0.00000 0.00000 0.00000 - C 5.82086 0.11525 10.33804 0.01174 -0.00379 0.04445 201.98534 -71.61141 690.89134 -0.00697 0.00000 0.00000 0.00000 - C 0.17846 0.06995 10.26956 -0.02792 0.00961 -0.03471 286.22422 -204.21158 -166.58920 -0.01538 0.00000 0.00000 0.00000 - C 6.53811 1.35873 10.29597 -0.00038 -0.02422 -0.00906 967.07053 484.88001 297.77988 -0.00224 0.00000 0.00000 0.00000 - C -0.57427 1.31364 10.10412 0.02790 -0.00755 0.02726 895.42074 -326.31965 -574.56596 -0.00463 0.00000 0.00000 0.00000 - C 2.68611 2.34003 -0.24153 -0.00127 0.04890 -0.00893 -251.37054 652.35200 711.05094 -0.00438 0.00000 0.00000 0.00000 - C 5.56246 2.28324 -0.21302 -0.05026 0.00565 -0.01781 869.58129 -130.04866 506.53861 -0.01812 0.00000 0.00000 0.00000 - C 3.38965 3.61021 -0.12768 -0.02417 -0.04413 -0.02393 148.45010 -1080.36232 -223.72695 -0.00253 0.00000 0.00000 0.00000 - C 4.80407 3.49402 -0.08778 0.03158 0.03877 -0.00509 -16.68826 572.56947 1316.87486 -0.00177 0.00000 0.00000 0.00000 - C 5.83571 2.57881 10.40435 -0.00573 -0.00362 0.00715 -1098.60714 138.93385 901.67680 0.02148 0.00000 0.00000 0.00000 - C 0.16950 2.53957 10.08044 -0.01384 -0.00166 0.01824 1614.19817 -823.36120 -1691.06247 -0.00088 0.00000 0.00000 0.00000 - C 6.52152 3.79648 10.41490 0.02602 0.00798 -0.02739 239.00589 615.76376 15.35001 0.00527 0.00000 0.00000 0.00000 - C -0.57574 3.74612 10.26138 0.02499 0.02527 -0.00345 -540.00184 -86.65722 -86.58079 -0.00048 0.00000 0.00000 0.00000 -32 -time= 385.000 (fs) Energy= -186.48893 (Hartree) Temperature= 636.326 (Given Temp.= 714.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.94147 -0.08518 -0.29852 -0.00467 -0.01617 0.00532 -121.89582 67.62423 93.45467 -0.01238 0.00000 0.00000 0.00000 - C 1.29316 -0.04696 -0.51590 -0.07932 0.00839 0.01912 658.65707 523.75037 -47.37513 0.01148 0.00000 0.00000 0.00000 - C 7.64473 1.17870 -0.34078 0.03199 -0.06397 -0.01988 -772.67501 307.78515 -1045.52772 0.01274 0.00000 0.00000 0.00000 - C 0.55696 1.19450 -0.41810 -0.00645 -0.00254 -0.00923 212.97232 -226.44236 -994.40281 -0.01615 0.00000 0.00000 0.00000 - C 1.60671 0.09762 10.16614 -0.02221 0.02863 0.00789 107.01582 855.06693 -622.44656 0.00330 0.00000 0.00000 0.00000 - C 4.44408 0.06647 10.64652 -0.04792 0.03317 -0.04355 935.30638 -1065.71874 542.94489 -0.00630 0.00000 0.00000 0.00000 - C 2.33739 1.35998 10.19507 -0.02583 -0.03161 0.02506 1046.52877 896.68043 -487.11834 -0.00287 0.00000 0.00000 0.00000 - C 3.69560 1.31001 10.52770 0.04513 0.02314 -0.01875 -853.46602 195.73931 634.63809 -0.00254 0.00000 0.00000 0.00000 - C 6.94589 2.33394 -0.43120 -0.00369 0.05178 0.02694 -860.90702 -705.18480 214.99746 0.02252 0.00000 0.00000 0.00000 - C 1.23293 2.44766 -0.38789 0.03411 -0.04452 0.00106 -735.63978 -156.20885 -1480.79591 0.00330 0.00000 0.00000 0.00000 - C 7.64863 3.59484 -0.45506 -0.00825 0.02149 0.01050 -428.16976 1104.25227 -44.48257 -0.01407 0.00000 0.00000 0.00000 - C 0.54648 3.66101 -0.48013 -0.00474 -0.01131 0.00031 -207.00506 -1353.87545 -133.85576 0.00597 0.00000 0.00000 0.00000 - C 1.60359 2.56787 10.17813 -0.01042 -0.00391 -0.01982 62.91832 152.05982 266.83041 0.00075 0.00000 0.00000 0.00000 - C 4.44147 2.58055 10.47715 -0.06218 -0.02094 0.00775 476.93968 483.00115 -253.68158 -0.00711 0.00000 0.00000 0.00000 - C 2.27871 3.80763 10.20930 0.01220 -0.01278 0.02340 358.73445 -97.13310 1193.17105 0.01933 0.00000 0.00000 0.00000 - C 3.65363 3.80511 10.48300 0.06137 -0.02064 -0.00197 41.62861 -862.40305 155.83439 -0.00011 0.00000 0.00000 0.00000 - C 2.61505 -0.10385 -0.35317 0.11843 0.01326 0.02004 -959.12602 1144.92430 -77.38243 0.00375 0.00000 0.00000 0.00000 - C 5.51717 -0.15905 -0.08953 0.00262 -0.00805 -0.03921 -1190.12134 -588.05299 -108.21882 -0.00318 0.00000 0.00000 0.00000 - C 3.42698 1.13883 -0.30043 -0.08249 -0.02922 0.00064 -760.68545 -624.66280 506.05546 0.00540 0.00000 0.00000 0.00000 - C 4.78131 1.03298 -0.32592 0.06776 0.03911 0.04406 -171.51591 -11.69348 201.81769 0.01015 0.00000 0.00000 0.00000 - C 5.82326 0.11442 10.34644 0.01726 0.00210 0.04177 240.31776 -83.69751 839.30355 -0.00189 0.00000 0.00000 0.00000 - C 0.18007 0.06838 10.26656 -0.02658 0.00880 -0.03497 160.50818 -156.17642 -299.44263 -0.01174 0.00000 0.00000 0.00000 - C 6.54733 1.36239 10.29845 -0.00840 -0.02419 -0.00765 921.97731 365.15111 247.63717 -0.00817 0.00000 0.00000 0.00000 - C -0.56459 1.31022 10.09974 0.02321 -0.00464 0.02658 967.85416 -342.13374 -438.61480 -0.00112 0.00000 0.00000 0.00000 - C 2.68366 2.34823 -0.23510 -0.00202 0.03571 -0.01299 -245.18063 820.56999 642.82412 -0.00420 0.00000 0.00000 0.00000 - C 5.56874 2.28223 -0.20890 -0.06363 0.00617 -0.01557 627.27367 -101.35452 411.62518 -0.01733 0.00000 0.00000 0.00000 - C 3.39009 3.59811 -0.13078 -0.02803 -0.02549 -0.02179 44.08642 -1210.03059 -310.44738 -0.00545 0.00000 0.00000 0.00000 - C 4.80519 3.50106 -0.07542 0.02813 0.02537 -0.00878 111.69159 703.44898 1236.85781 -0.00253 0.00000 0.00000 0.00000 - C 5.82499 2.57999 10.41324 0.01675 -0.00171 0.00320 -1072.27166 118.03810 889.85721 0.01997 0.00000 0.00000 0.00000 - C 0.18436 2.53164 10.06503 -0.02852 0.00813 0.02274 1485.53389 -792.96808 -1541.25018 -0.00357 0.00000 0.00000 0.00000 - C 6.52485 3.80268 10.41394 0.02003 -0.00237 -0.02535 333.38483 620.25651 -96.10998 0.00722 0.00000 0.00000 0.00000 - C -0.57989 3.74632 10.26041 0.03621 0.01880 -0.00624 -414.66973 19.38785 -96.69655 -0.00516 0.00000 0.00000 0.00000 -32 -time= 386.000 (fs) Energy= -186.48683 (Hartree) Temperature= 566.323 (Given Temp.= 713.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.94012 -0.08519 -0.29741 -0.00979 -0.01324 0.00459 -135.34167 -0.73921 110.76096 -0.01180 0.00000 0.00000 0.00000 - C 1.29625 -0.04161 -0.51558 -0.09055 -0.00324 0.01742 308.82374 534.45784 31.94178 0.01171 0.00000 0.00000 0.00000 - C 7.63864 1.17906 -0.35158 0.03745 -0.06650 -0.01804 -609.09528 35.52926 -1079.65186 0.01088 0.00000 0.00000 0.00000 - C 0.55873 1.19223 -0.42798 -0.01371 -0.00228 -0.00894 177.46679 -226.68407 -987.74719 -0.01693 0.00000 0.00000 0.00000 - C 1.60684 0.10695 10.16051 -0.01481 0.01707 0.01009 12.51657 932.94439 -563.05891 -0.00220 0.00000 0.00000 0.00000 - C 4.45108 0.05763 10.64995 -0.05720 0.04100 -0.04261 700.14793 -884.38808 342.74267 -0.01119 0.00000 0.00000 0.00000 - C 2.34635 1.36727 10.19143 -0.03636 -0.03633 0.02426 895.74967 729.14395 -364.30967 0.00143 0.00000 0.00000 0.00000 - C 3.68927 1.31281 10.53301 0.06027 0.01658 -0.01825 -633.17731 280.60421 530.64068 -0.00663 0.00000 0.00000 0.00000 - C 6.93752 2.32930 -0.42805 0.00569 0.06200 0.02423 -837.69532 -464.62243 314.32584 0.02448 0.00000 0.00000 0.00000 - C 1.22728 2.44436 -0.40200 0.03982 -0.04479 0.00506 -565.11599 -329.26580 -1410.99071 0.00694 0.00000 0.00000 0.00000 - C 7.64421 3.60626 -0.45506 -0.00637 0.00542 0.01048 -442.55178 1142.23773 -0.14951 -0.01527 0.00000 0.00000 0.00000 - C 0.54431 3.64761 -0.48140 -0.00569 0.00914 -0.00154 -216.97903 -1339.62477 -126.77507 0.00282 0.00000 0.00000 0.00000 - C 1.60377 2.56917 10.17988 -0.00319 -0.00169 -0.02064 18.03837 129.53008 174.80713 0.00518 0.00000 0.00000 0.00000 - C 4.44351 2.58432 10.47504 -0.06934 -0.02935 0.01052 204.45491 376.93632 -211.19263 -0.00117 0.00000 0.00000 0.00000 - C 2.28263 3.80619 10.22165 0.00493 -0.00401 0.01953 392.18913 -144.48609 1234.83666 0.01598 0.00000 0.00000 0.00000 - C 3.65651 3.79603 10.48441 0.06198 -0.01099 -0.00045 287.92749 -907.66482 140.89804 0.00362 0.00000 0.00000 0.00000 - C 2.61067 -0.09238 -0.35310 0.12555 -0.00158 0.02127 -437.79772 1147.82181 6.98092 0.00689 0.00000 0.00000 0.00000 - C 5.50591 -0.16499 -0.09215 0.01352 0.00223 -0.03733 -1126.78217 -594.55652 -262.01477 0.00071 0.00000 0.00000 0.00000 - C 3.41637 1.13168 -0.29557 -0.06902 -0.01649 0.00094 -1060.48482 -715.11707 486.14468 0.00393 0.00000 0.00000 0.00000 - C 4.78241 1.03445 -0.32221 0.05570 0.03735 0.04364 110.05713 146.95487 370.92571 0.00541 0.00000 0.00000 0.00000 - C 5.82626 0.11370 10.35615 0.02103 0.00734 0.03863 299.45406 -71.51848 970.91080 0.00282 0.00000 0.00000 0.00000 - C 0.18053 0.06725 10.26229 -0.02371 0.00802 -0.03465 45.96793 -113.67738 -427.65783 -0.00769 0.00000 0.00000 0.00000 - C 6.55580 1.36490 10.30051 -0.01514 -0.02312 -0.00595 847.18783 251.18155 205.66463 -0.01341 0.00000 0.00000 0.00000 - C -0.55440 1.30676 10.09662 0.01695 -0.00134 0.02558 1018.83861 -345.74558 -311.81562 0.00215 0.00000 0.00000 0.00000 - C 2.68123 2.35752 -0.22949 -0.00448 0.01989 -0.01694 -242.46192 928.60549 561.76747 -0.00342 0.00000 0.00000 0.00000 - C 5.57216 2.28151 -0.20560 -0.07281 0.00725 -0.01296 342.23566 -71.90694 330.35028 -0.01524 0.00000 0.00000 0.00000 - C 3.38938 3.58552 -0.13463 -0.02696 -0.00625 -0.01901 -71.16078 -1259.47252 -384.86000 -0.00741 0.00000 0.00000 0.00000 - C 4.80740 3.50881 -0.06395 0.02140 0.01109 -0.01243 220.49189 774.86962 1146.48896 -0.00370 0.00000 0.00000 0.00000 - C 5.81542 2.58105 10.42188 0.03684 -0.00047 -0.00068 -957.05777 105.89233 863.29643 0.01754 0.00000 0.00000 0.00000 - C 0.19740 2.52439 10.05122 -0.04079 0.01638 0.02654 1304.45842 -724.96024 -1381.11319 -0.00600 0.00000 0.00000 0.00000 - C 6.52885 3.80851 10.41199 0.01397 -0.01195 -0.02279 399.60059 583.20465 -194.40786 0.00898 0.00000 0.00000 0.00000 - C -0.58239 3.74726 10.25924 0.04467 0.01286 -0.00893 -249.90519 94.51590 -117.73883 -0.00942 0.00000 0.00000 0.00000 -32 -time= 387.000 (fs) Energy= -186.48621 (Hartree) Temperature= 509.490 (Given Temp.= 712.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.93843 -0.08573 -0.29616 -0.01379 -0.00966 0.00351 -169.12848 -54.28968 124.48762 -0.01048 0.00000 0.00000 0.00000 - C 1.29554 -0.03663 -0.51457 -0.09057 -0.01419 0.01646 -70.77815 498.41947 100.98273 0.01019 0.00000 0.00000 0.00000 - C 7.63432 1.17671 -0.36264 0.03844 -0.06302 -0.01606 -431.41618 -235.03116 -1106.36490 0.00803 0.00000 0.00000 0.00000 - C 0.55988 1.18997 -0.43779 -0.01980 -0.00301 -0.00855 114.39446 -226.17247 -981.61191 -0.01566 0.00000 0.00000 0.00000 - C 1.60636 0.11657 10.15553 -0.00758 0.00495 0.01234 -47.92888 961.94291 -498.14328 -0.00701 0.00000 0.00000 0.00000 - C 4.45547 0.05082 10.65151 -0.06128 0.04658 -0.04127 438.70775 -680.54991 155.54639 -0.01557 0.00000 0.00000 0.00000 - C 2.35345 1.37278 10.18892 -0.04455 -0.03895 0.02339 710.19741 550.86674 -250.58607 0.00513 0.00000 0.00000 0.00000 - C 3.68565 1.31617 10.53735 0.06962 0.01002 -0.01805 -362.14679 335.63404 433.92651 -0.00990 0.00000 0.00000 0.00000 - C 6.92973 2.32736 -0.42406 0.01485 0.06563 0.02165 -778.69839 -193.82202 398.77843 0.02446 0.00000 0.00000 0.00000 - C 1.22349 2.43940 -0.41530 0.04350 -0.04212 0.00851 -379.71252 -496.34163 -1330.04214 0.00917 0.00000 0.00000 0.00000 - C 7.63971 3.61741 -0.45463 -0.00385 -0.01032 0.01037 -449.32321 1115.12509 42.19297 -0.01489 0.00000 0.00000 0.00000 - C 0.54200 3.63516 -0.48267 -0.00670 0.02641 -0.00293 -230.67870 -1245.13250 -127.64467 0.00035 0.00000 0.00000 0.00000 - C 1.60382 2.57034 10.18071 0.00375 0.00023 -0.02076 4.36815 117.14858 83.72051 0.00932 0.00000 0.00000 0.00000 - C 4.44266 2.58674 10.47345 -0.06998 -0.03651 0.01284 -84.82294 242.00078 -159.63670 0.00461 0.00000 0.00000 0.00000 - C 2.28658 3.80464 10.23425 -0.00106 0.00413 0.01559 395.32789 -154.51365 1260.74803 0.01180 0.00000 0.00000 0.00000 - C 3.66177 3.78690 10.48574 0.05780 -0.00068 0.00053 526.35711 -913.16128 132.96085 0.00725 0.00000 0.00000 0.00000 - C 2.61156 -0.08145 -0.35218 0.11899 -0.01619 0.02075 88.95728 1092.14565 92.67188 0.00909 0.00000 0.00000 0.00000 - C 5.49567 -0.17059 -0.09617 0.02383 0.01343 -0.03495 -1023.69425 -560.00464 -401.88862 0.00488 0.00000 0.00000 0.00000 - C 3.40343 1.12417 -0.29088 -0.04937 -0.00248 0.00163 -1294.17162 -751.14820 469.01489 0.00276 0.00000 0.00000 0.00000 - C 4.78572 1.03736 -0.31690 0.03956 0.03435 0.04253 330.69756 291.76406 531.48121 -0.00004 0.00000 0.00000 0.00000 - C 5.82997 0.11331 10.36700 0.02267 0.01159 0.03521 371.69676 -38.73926 1085.43273 0.00683 0.00000 0.00000 0.00000 - C 0.18001 0.06648 10.25679 -0.01946 0.00724 -0.03381 -51.89842 -76.34140 -549.55728 -0.00348 0.00000 0.00000 0.00000 - C 6.56330 1.36637 10.30223 -0.02024 -0.02134 -0.00405 749.58222 146.85530 172.66395 -0.01774 0.00000 0.00000 0.00000 - C -0.54397 1.30340 10.09467 0.00932 0.00224 0.02429 1043.69130 -336.34226 -195.02795 0.00509 0.00000 0.00000 0.00000 - C 2.67873 2.36721 -0.22480 -0.00862 0.00229 -0.02065 -250.16913 969.21753 469.02100 -0.00219 0.00000 0.00000 0.00000 - C 5.57249 2.28111 -0.20296 -0.07699 0.00888 -0.01027 33.00989 -39.47895 263.65663 -0.01217 0.00000 0.00000 0.00000 - C 3.38760 3.57321 -0.13908 -0.02156 0.01333 -0.01574 -177.16822 -1230.70875 -445.33140 -0.00849 0.00000 0.00000 0.00000 - C 4.81037 3.51667 -0.05348 0.01197 -0.00336 -0.01594 297.62605 786.47745 1046.89181 -0.00503 0.00000 0.00000 0.00000 - C 5.80775 2.58204 10.43011 0.05263 0.00004 -0.00435 -766.88721 99.43243 823.42207 0.01427 0.00000 0.00000 0.00000 - C 0.20823 2.51812 10.03907 -0.05019 0.02315 0.02961 1083.45269 -627.56727 -1214.51617 -0.00808 0.00000 0.00000 0.00000 - C 6.53324 3.81361 10.40921 0.00845 -0.02017 -0.01985 439.00564 509.82847 -278.33972 0.01061 0.00000 0.00000 0.00000 - C -0.58297 3.74869 10.25775 0.05008 0.00753 -0.01137 -58.44907 142.48652 -148.90942 -0.01311 0.00000 0.00000 0.00000 -32 -time= 388.000 (fs) Energy= -186.48754 (Hartree) Temperature= 470.865 (Given Temp.= 711.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.93625 -0.08664 -0.29483 -0.01661 -0.00570 0.00209 -217.99203 -91.18700 133.50689 -0.00851 0.00000 0.00000 0.00000 - C 1.29120 -0.03243 -0.51294 -0.08040 -0.02422 0.01617 -434.64415 420.48892 163.42911 0.00717 0.00000 0.00000 0.00000 - C 7.63174 1.17190 -0.37390 0.03529 -0.05409 -0.01388 -258.01610 -480.58725 -1126.03449 0.00450 0.00000 0.00000 0.00000 - C 0.56017 1.18768 -0.44755 -0.02450 -0.00451 -0.00804 29.53339 -229.06002 -975.99031 -0.01238 0.00000 0.00000 0.00000 - C 1.60559 0.12600 10.15125 -0.00108 -0.00683 0.01455 -76.64128 942.49698 -427.77221 -0.01088 0.00000 0.00000 0.00000 - C 4.45719 0.04618 10.65133 -0.06018 0.05017 -0.03963 172.53357 -463.97487 -18.05092 -0.01932 0.00000 0.00000 0.00000 - C 2.35846 1.37648 10.18747 -0.04949 -0.03970 0.02270 500.63708 370.50514 -145.65840 0.00795 0.00000 0.00000 0.00000 - C 3.68500 1.31980 10.54078 0.07268 0.00352 -0.01833 -65.33986 362.44447 342.93020 -0.01228 0.00000 0.00000 0.00000 - C 6.92286 2.32816 -0.41936 0.02288 0.06316 0.01926 -686.57425 79.89788 470.00442 0.02245 0.00000 0.00000 0.00000 - C 1.22161 2.43294 -0.42771 0.04469 -0.03637 0.01140 -187.94358 -646.54570 -1241.03080 0.00996 0.00000 0.00000 0.00000 - C 7.63525 3.62768 -0.45381 -0.00101 -0.02507 0.01021 -446.45443 1027.53837 82.38996 -0.01305 0.00000 0.00000 0.00000 - C 0.53952 3.62429 -0.48402 -0.00731 0.03962 -0.00389 -248.32594 -1087.05499 -134.35953 -0.00161 0.00000 0.00000 0.00000 - C 1.60401 2.57147 10.18068 0.00974 0.00176 -0.02030 19.39620 113.28050 -3.87218 0.01299 0.00000 0.00000 0.00000 - C 4.43902 2.58758 10.47243 -0.06345 -0.04229 0.01469 -364.71947 84.21768 -101.17967 0.00999 0.00000 0.00000 0.00000 - C 2.29033 3.80333 10.24697 -0.00526 0.01097 0.01163 374.83254 -131.45417 1272.03946 0.00716 0.00000 0.00000 0.00000 - C 3.66916 3.77812 10.48703 0.04914 0.00998 0.00106 738.85382 -878.42146 129.56325 0.01065 0.00000 0.00000 0.00000 - C 2.61723 -0.07164 -0.35045 0.09999 -0.03103 0.01862 567.17525 981.73487 172.82588 0.01019 0.00000 0.00000 0.00000 - C 5.48682 -0.17542 -0.10144 0.03304 0.02480 -0.03219 -885.12654 -482.62563 -526.99760 0.00885 0.00000 0.00000 0.00000 - C 3.38902 1.11687 -0.28632 -0.02585 0.01271 0.00268 -1440.96264 -730.33613 456.26965 0.00248 0.00000 0.00000 0.00000 - C 4.79049 1.04155 -0.31008 0.02164 0.03013 0.04073 477.32981 418.87239 681.80671 -0.00559 0.00000 0.00000 0.00000 - C 5.83446 0.11341 10.37883 0.02205 0.01450 0.03162 448.24404 9.76576 1183.36923 0.00997 0.00000 0.00000 0.00000 - C 0.17872 0.06604 10.25015 -0.01401 0.00640 -0.03250 -128.55265 -43.89466 -664.00144 0.00069 0.00000 0.00000 0.00000 - C 6.56966 1.36691 10.30372 -0.02353 -0.01902 -0.00201 636.84894 54.42081 149.10340 -0.02098 0.00000 0.00000 0.00000 - C -0.53358 1.30027 10.09378 0.00076 0.00599 0.02273 1038.59913 -313.45251 -88.71557 0.00762 0.00000 0.00000 0.00000 - C 2.67598 2.37660 -0.22114 -0.01397 -0.01582 -0.02392 -274.79084 938.68456 366.08023 -0.00074 0.00000 0.00000 0.00000 - C 5.56969 2.28109 -0.20085 -0.07575 0.01103 -0.00768 -280.11889 -1.90055 211.14972 -0.00850 0.00000 0.00000 0.00000 - C 3.38503 3.56195 -0.14399 -0.01301 0.03242 -0.01219 -257.16613 -1126.21000 -490.87902 -0.00891 0.00000 0.00000 0.00000 - C 4.81371 3.52408 -0.04409 0.00079 -0.01703 -0.01921 333.88598 740.56452 939.26574 -0.00630 0.00000 0.00000 0.00000 - C 5.80253 2.58300 10.43783 0.06276 -0.00015 -0.00765 -522.25136 95.52945 771.91553 0.01026 0.00000 0.00000 0.00000 - C 0.21659 2.51304 10.02863 -0.05633 0.02849 0.03200 835.74120 -508.05962 -1044.81444 -0.00977 0.00000 0.00000 0.00000 - C 6.53779 3.81768 10.40574 0.00392 -0.02666 -0.01672 455.23922 407.19471 -347.37709 0.01208 0.00000 0.00000 0.00000 - C -0.58151 3.75036 10.25586 0.05232 0.00280 -0.01348 146.76997 167.12753 -188.91568 -0.01612 0.00000 0.00000 0.00000 -32 -time= 389.000 (fs) Energy= -186.49045 (Hartree) Temperature= 448.952 (Given Temp.= 710.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.93348 -0.08775 -0.29346 -0.01822 -0.00176 0.00039 -276.85849 -110.76686 136.74559 -0.00606 0.00000 0.00000 0.00000 - C 1.28376 -0.02937 -0.51071 -0.06308 -0.03303 0.01625 -743.71217 305.96099 222.55696 0.00315 0.00000 0.00000 0.00000 - C 7.63069 1.16509 -0.38529 0.02882 -0.04096 -0.01142 -104.90543 -681.19111 -1138.62870 0.00067 0.00000 0.00000 0.00000 - C 0.55946 1.18529 -0.45726 -0.02766 -0.00652 -0.00743 -70.95482 -238.44687 -970.75973 -0.00747 0.00000 0.00000 0.00000 - C 1.60481 0.13478 10.14773 0.00424 -0.01759 0.01657 -78.05355 878.19215 -352.21914 -0.01367 0.00000 0.00000 0.00000 - C 4.45641 0.04376 10.64955 -0.05435 0.05207 -0.03766 -78.14630 -242.55843 -178.07526 -0.02232 0.00000 0.00000 0.00000 - C 2.36127 1.37844 10.18699 -0.05071 -0.03874 0.02242 280.55410 195.18205 -48.03934 0.00974 0.00000 0.00000 0.00000 - C 3.68731 1.32342 10.54333 0.06935 -0.00296 -0.01918 231.84668 362.64802 255.24295 -0.01372 0.00000 0.00000 0.00000 - C 6.91719 2.33149 -0.41407 0.02891 0.05577 0.01695 -567.12090 332.85922 529.78057 0.01868 0.00000 0.00000 0.00000 - C 1.22161 2.42525 -0.43918 0.04313 -0.02789 0.01360 0.52523 -768.88115 -1146.69357 0.00944 0.00000 0.00000 0.00000 - C 7.63092 3.63654 -0.45261 0.00184 -0.03817 0.01001 -433.18390 885.99364 120.49826 -0.01006 0.00000 0.00000 0.00000 - C 0.53683 3.61545 -0.48547 -0.00716 0.04825 -0.00441 -268.32042 -884.20293 -144.96741 -0.00328 0.00000 0.00000 0.00000 - C 1.60459 2.57263 10.17981 0.01417 0.00287 -0.01937 58.13688 116.01867 -86.09864 0.01602 0.00000 0.00000 0.00000 - C 4.43294 2.58668 10.47206 -0.05018 -0.04639 0.01612 -607.80608 -90.50582 -37.74020 0.01480 0.00000 0.00000 0.00000 - C 2.29372 3.80251 10.25967 -0.00751 0.01612 0.00771 338.93903 -81.86653 1269.70830 0.00243 0.00000 0.00000 0.00000 - C 3.67825 3.77008 10.48832 0.03673 0.02057 0.00117 909.39490 -803.81929 128.76419 0.01365 0.00000 0.00000 0.00000 - C 2.62674 -0.06346 -0.34803 0.07223 -0.04617 0.01540 950.54578 817.79788 241.52261 0.01039 0.00000 0.00000 0.00000 - C 5.47965 -0.17905 -0.10781 0.04056 0.03520 -0.02905 -716.79058 -363.32521 -637.08072 0.01208 0.00000 0.00000 0.00000 - C 3.37412 1.11036 -0.28183 -0.00081 0.02861 0.00408 -1489.79394 -650.44055 449.36450 0.00330 0.00000 0.00000 0.00000 - C 4.79596 1.04680 -0.30187 0.00388 0.02476 0.03825 546.54195 524.75438 820.38367 -0.01062 0.00000 0.00000 0.00000 - C 5.83966 0.11409 10.39149 0.01935 0.01585 0.02785 520.21720 68.17386 1265.51127 0.01215 0.00000 0.00000 0.00000 - C 0.17692 0.06588 10.24245 -0.00763 0.00559 -0.03082 -180.34953 -16.24239 -770.05855 0.00466 0.00000 0.00000 0.00000 - C 6.57483 1.36666 10.30508 -0.02503 -0.01633 0.00004 516.73549 -24.79214 135.10709 -0.02304 0.00000 0.00000 0.00000 - C -0.52357 1.29750 10.09385 -0.00831 0.00977 0.02099 1001.35464 -276.96635 6.81995 0.00968 0.00000 0.00000 0.00000 - C 2.67277 2.38498 -0.21859 -0.01953 -0.03291 -0.02658 -320.73985 838.08503 254.82950 0.00067 0.00000 0.00000 0.00000 - C 5.56392 2.28152 -0.19913 -0.06920 0.01366 -0.00535 -576.35073 42.91124 171.74606 -0.00452 0.00000 0.00000 0.00000 - C 3.38203 3.55244 -0.14920 -0.00294 0.04981 -0.00854 -299.91922 -951.02121 -521.30024 -0.00899 0.00000 0.00000 0.00000 - C 4.81695 3.53050 -0.03584 -0.01085 -0.02871 -0.02212 324.13264 642.76306 824.84144 -0.00739 0.00000 0.00000 0.00000 - C 5.80005 2.58391 10.44494 0.06685 -0.00102 -0.01059 -247.51130 91.20532 710.83372 0.00574 0.00000 0.00000 0.00000 - C 0.22234 2.50931 10.01988 -0.05901 0.03255 0.03379 574.90945 -372.80482 -874.57881 -0.01109 0.00000 0.00000 0.00000 - C 6.54233 3.82051 10.40172 0.00065 -0.03107 -0.01346 453.47298 283.29596 -401.73027 0.01329 0.00000 0.00000 0.00000 - C -0.57797 3.75208 10.25349 0.05142 -0.00134 -0.01524 353.21025 171.99018 -236.28604 -0.01834 0.00000 0.00000 0.00000 -32 -time= 390.000 (fs) Energy= -186.49432 (Hartree) Temperature= 438.840 (Given Temp.= 709.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.93007 -0.08889 -0.29213 -0.01857 0.00177 -0.00162 -340.73933 -113.85244 133.29576 -0.00332 0.00000 0.00000 0.00000 - C 1.27403 -0.02776 -0.50791 -0.04229 -0.04033 0.01631 -972.66009 160.73996 280.36457 -0.00113 0.00000 0.00000 0.00000 - C 7.63085 1.15686 -0.39672 0.02013 -0.02537 -0.00862 15.89330 -822.62888 -1143.57192 -0.00304 0.00000 0.00000 0.00000 - C 0.55766 1.18273 -0.46692 -0.02905 -0.00863 -0.00674 -180.63959 -256.21414 -965.61730 -0.00159 0.00000 0.00000 0.00000 - C 1.60423 0.14253 10.14501 0.00815 -0.02695 0.01832 -57.99442 774.81322 -272.16802 -0.01536 0.00000 0.00000 0.00000 - C 4.45345 0.04353 10.64630 -0.04457 0.05226 -0.03541 -295.92058 -22.35116 -324.49863 -0.02447 0.00000 0.00000 0.00000 - C 2.36191 1.37874 10.18743 -0.04826 -0.03623 0.02253 64.48182 30.82904 44.67260 0.01046 0.00000 0.00000 0.00000 - C 3.69236 1.32680 10.54501 0.06019 -0.00946 -0.02051 504.90661 337.43923 168.05588 -0.01411 0.00000 0.00000 0.00000 - C 6.91290 2.33696 -0.40827 0.03224 0.04496 0.01474 -429.10038 547.13691 579.23421 0.01356 0.00000 0.00000 0.00000 - C 1.22337 2.41671 -0.44968 0.03884 -0.01749 0.01517 175.59762 -854.07618 -1049.78310 0.00794 0.00000 0.00000 0.00000 - C 7.62682 3.64353 -0.45104 0.00437 -0.04891 0.00981 -409.93795 698.80196 156.68945 -0.00635 0.00000 0.00000 0.00000 - C 0.53396 3.60889 -0.48704 -0.00602 0.05231 -0.00461 -287.59933 -656.12023 -157.63740 -0.00480 0.00000 0.00000 0.00000 - C 1.60573 2.57387 10.17820 0.01666 0.00353 -0.01807 113.55139 123.47172 -161.63121 0.01826 0.00000 0.00000 0.00000 - C 4.42505 2.58392 10.47235 -0.03157 -0.04819 0.01711 -789.37146 -275.52239 29.01115 0.01891 0.00000 0.00000 0.00000 - C 2.29668 3.80237 10.27222 -0.00800 0.01936 0.00379 296.10866 -13.42783 1254.71312 -0.00202 0.00000 0.00000 0.00000 - C 3.68851 3.76317 10.48961 0.02182 0.03047 0.00100 1025.38705 -691.04793 128.77568 0.01604 0.00000 0.00000 0.00000 - C 2.63883 -0.05745 -0.34508 0.04045 -0.06078 0.01168 1209.12122 600.60964 295.19736 0.01002 0.00000 0.00000 0.00000 - C 5.47439 -0.18113 -0.11513 0.04566 0.04348 -0.02556 -526.03253 -207.18157 -731.85065 0.01415 0.00000 0.00000 0.00000 - C 3.35974 1.10526 -0.27733 0.02329 0.04406 0.00568 -1438.81931 -510.59658 449.53290 0.00506 0.00000 0.00000 0.00000 - C 4.80138 1.05286 -0.29242 -0.01232 0.01852 0.03517 542.40257 606.16607 945.71296 -0.01464 0.00000 0.00000 0.00000 - C 5.84546 0.11539 10.40481 0.01495 0.01555 0.02388 579.81549 130.03953 1332.41462 0.01333 0.00000 0.00000 0.00000 - C 0.17487 0.06595 10.23378 -0.00070 0.00487 -0.02879 -204.73220 7.04535 -867.16534 0.00822 0.00000 0.00000 0.00000 - C 6.57879 1.36576 10.30638 -0.02477 -0.01345 0.00209 396.33294 -90.17131 130.31695 -0.02390 0.00000 0.00000 0.00000 - C -0.51425 1.29522 10.09477 -0.01739 0.01334 0.01911 931.15526 -227.18692 91.72342 0.01125 0.00000 0.00000 0.00000 - C 2.66889 2.39172 -0.21721 -0.02401 -0.04714 -0.02852 -388.31892 673.97962 137.62455 0.00187 0.00000 0.00000 0.00000 - C 5.55556 2.28249 -0.19769 -0.05796 0.01665 -0.00338 -836.26342 96.82274 143.71046 -0.00048 0.00000 0.00000 0.00000 - C 3.37902 3.54530 -0.15458 0.00689 0.06388 -0.00497 -300.92305 -714.16526 -537.01588 -0.00902 0.00000 0.00000 0.00000 - C 4.81964 3.53553 -0.02879 -0.02165 -0.03699 -0.02477 268.29156 502.83284 704.95081 -0.00822 0.00000 0.00000 0.00000 - C 5.80038 2.58474 10.45136 0.06549 -0.00243 -0.01311 32.87717 83.75440 641.90155 0.00103 0.00000 0.00000 0.00000 - C 0.22549 2.50704 10.01282 -0.05821 0.03542 0.03508 314.43035 -227.09917 -705.59821 -0.01201 0.00000 0.00000 0.00000 - C 6.54672 3.82198 10.39730 -0.00128 -0.03328 -0.01017 439.61060 146.86874 -441.77431 0.01408 0.00000 0.00000 0.00000 - C -0.57248 3.75368 10.25060 0.04754 -0.00488 -0.01662 549.08896 160.29101 -289.58603 -0.01972 0.00000 0.00000 0.00000 -32 -time= 391.000 (fs) Energy= -186.49883 (Hartree) Temperature= 436.349 (Given Temp.= 708.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.92603 -0.08992 -0.29091 -0.01757 0.00459 -0.00388 -404.67171 -102.77356 122.18560 -0.00049 0.00000 0.00000 0.00000 - C 1.26292 -0.02785 -0.50454 -0.02128 -0.04579 0.01605 -1111.57147 -8.63527 337.15439 -0.00499 0.00000 0.00000 0.00000 - C 7.63182 1.14788 -0.40812 0.01031 -0.00905 -0.00551 97.15195 -897.82090 -1139.82984 -0.00631 0.00000 0.00000 0.00000 - C 0.55473 1.17991 -0.47652 -0.02853 -0.01053 -0.00589 -292.61091 -282.58859 -960.26340 0.00446 0.00000 0.00000 0.00000 - C 1.60400 0.14892 10.14312 0.01054 -0.03459 0.01967 -22.90107 639.00691 -188.48585 -0.01594 0.00000 0.00000 0.00000 - C 4.44878 0.04544 10.64173 -0.03186 0.05073 -0.03275 -467.06019 190.84035 -457.41679 -0.02567 0.00000 0.00000 0.00000 - C 2.36057 1.37757 10.18878 -0.04269 -0.03235 0.02287 -133.87990 -117.46821 134.71429 0.01014 0.00000 0.00000 0.00000 - C 3.69969 1.32967 10.54580 0.04619 -0.01593 -0.02213 732.42259 287.54773 78.98556 -0.01336 0.00000 0.00000 0.00000 - C 6.91007 2.34407 -0.40208 0.03263 0.03218 0.01250 -283.51837 711.31263 619.51865 0.00762 0.00000 0.00000 0.00000 - C 1.22664 2.40774 -0.45920 0.03190 -0.00631 0.01615 327.49695 -896.19338 -952.51217 0.00584 0.00000 0.00000 0.00000 - C 7.62304 3.64830 -0.44913 0.00630 -0.05661 0.00966 -378.28035 476.33888 191.25441 -0.00238 0.00000 0.00000 0.00000 - C 0.53093 3.60468 -0.48875 -0.00402 0.05217 -0.00447 -302.30378 -421.23363 -171.03642 -0.00622 0.00000 0.00000 0.00000 - C 1.60750 2.57520 10.17590 0.01707 0.00372 -0.01647 177.40069 133.65968 -229.58941 0.01953 0.00000 0.00000 0.00000 - C 4.41614 2.57930 10.47332 -0.00976 -0.04686 0.01773 -890.91943 -462.02596 97.56260 0.02220 0.00000 0.00000 0.00000 - C 2.29922 3.80303 10.28449 -0.00707 0.02071 -0.00009 253.56715 65.71257 1227.58773 -0.00591 0.00000 0.00000 0.00000 - C 3.69930 3.75773 10.49089 0.00592 0.03884 0.00067 1079.28377 -543.75178 128.48264 0.01758 0.00000 0.00000 0.00000 - C 2.65215 -0.05412 -0.34176 0.00927 -0.07308 0.00795 1332.50209 333.19648 332.66176 0.00931 0.00000 0.00000 0.00000 - C 5.47116 -0.18136 -0.12324 0.04783 0.04846 -0.02166 -322.61179 -23.44444 -810.92737 0.01483 0.00000 0.00000 0.00000 - C 3.34678 1.10211 -0.27276 0.04414 0.05713 0.00722 -1295.37750 -314.18796 457.37921 0.00726 0.00000 0.00000 0.00000 - C 4.80612 1.05947 -0.28185 -0.02605 0.01181 0.03159 473.94751 660.90316 1056.59000 -0.01725 0.00000 0.00000 0.00000 - C 5.85166 0.11728 10.41866 0.00944 0.01358 0.01964 620.90609 188.84299 1384.29602 0.01353 0.00000 0.00000 0.00000 - C 0.17286 0.06622 10.22423 0.00634 0.00436 -0.02650 -200.63448 26.59828 -954.78248 0.01120 0.00000 0.00000 0.00000 - C 6.58162 1.36434 10.30772 -0.02293 -0.01049 0.00406 282.21506 -141.75832 134.38092 -0.02361 0.00000 0.00000 0.00000 - C -0.50597 1.29357 10.09643 -0.02593 0.01650 0.01714 828.91275 -165.23337 166.27834 0.01226 0.00000 0.00000 0.00000 - C 2.66416 2.39631 -0.21704 -0.02607 -0.05693 -0.02958 -472.73887 459.53177 17.05524 0.00278 0.00000 0.00000 0.00000 - C 5.54513 2.28410 -0.19644 -0.04312 0.01979 -0.00174 -1043.47306 161.22564 125.10185 0.00349 0.00000 0.00000 0.00000 - C 3.37640 3.54099 -0.15997 0.01479 0.07302 -0.00165 -262.73782 -430.32148 -539.01542 -0.00915 0.00000 0.00000 0.00000 - C 4.82135 3.53889 -0.02299 -0.03051 -0.04081 -0.02712 171.17830 335.44226 580.35037 -0.00879 0.00000 0.00000 0.00000 - C 5.80336 2.58546 10.45703 0.05974 -0.00437 -0.01521 297.92210 71.03529 566.85480 -0.00353 0.00000 0.00000 0.00000 - C 0.22616 2.50628 10.00743 -0.05411 0.03702 0.03596 67.18779 -75.42720 -539.09338 -0.01251 0.00000 0.00000 0.00000 - C 6.55092 3.82205 10.39262 -0.00194 -0.03321 -0.00694 419.49804 6.64458 -468.12361 0.01428 0.00000 0.00000 0.00000 - C -0.56525 3.75503 10.24713 0.04109 -0.00772 -0.01756 723.69787 135.02484 -347.31823 -0.02019 0.00000 0.00000 0.00000 -32 -time= 392.000 (fs) Energy= -186.50398 (Hartree) Temperature= 440.047 (Given Temp.= 707.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.92139 -0.09073 -0.28988 -0.01507 0.00635 -0.00635 -463.49024 -80.88024 102.61884 0.00224 0.00000 0.00000 0.00000 - C 1.25128 -0.02979 -0.50062 -0.00221 -0.04904 0.01533 -1163.29102 -194.70006 391.94027 -0.00785 0.00000 0.00000 0.00000 - C 7.63319 1.13882 -0.41939 0.00034 0.00658 -0.00222 136.04267 -906.47190 -1126.46390 -0.00890 0.00000 0.00000 0.00000 - C 0.55074 1.17674 -0.48606 -0.02609 -0.01202 -0.00495 -399.56069 -316.58084 -954.07893 0.00995 0.00000 0.00000 0.00000 - C 1.60421 0.15370 10.14210 0.01145 -0.04043 0.02064 20.68834 478.20485 -102.48763 -0.01549 0.00000 0.00000 0.00000 - C 4.44296 0.04936 10.63596 -0.01729 0.04725 -0.02966 -582.06427 391.29729 -576.29889 -0.02585 0.00000 0.00000 0.00000 - C 2.35754 1.37511 10.19102 -0.03486 -0.02729 0.02325 -303.43929 -245.44580 223.61629 0.00895 0.00000 0.00000 0.00000 - C 3.70866 1.33181 10.54566 0.02881 -0.02215 -0.02372 897.41013 213.68180 -13.51491 -0.01141 0.00000 0.00000 0.00000 - C 6.90865 2.35227 -0.39557 0.03026 0.01858 0.01023 -141.84388 819.94905 650.99165 0.00147 0.00000 0.00000 0.00000 - C 1.23111 2.39881 -0.46777 0.02264 0.00445 0.01654 447.04772 -893.74552 -856.86339 0.00355 0.00000 0.00000 0.00000 - C 7.61963 3.65061 -0.44688 0.00748 -0.06074 0.00957 -340.78449 230.99225 224.59738 0.00145 0.00000 0.00000 0.00000 - C 0.52784 3.60272 -0.49059 -0.00142 0.04837 -0.00410 -309.20186 -195.70743 -183.83566 -0.00747 0.00000 0.00000 0.00000 - C 1.60992 2.57665 10.17301 0.01553 0.00347 -0.01466 241.29075 144.59398 -289.37575 0.01971 0.00000 0.00000 0.00000 - C 4.40711 2.57292 10.47499 0.01281 -0.04162 0.01796 -902.71378 -638.22130 166.69518 0.02450 0.00000 0.00000 0.00000 - C 2.30138 3.80451 10.29638 -0.00516 0.02027 -0.00390 216.84351 147.94521 1188.73830 -0.00900 0.00000 0.00000 0.00000 - C 3.70999 3.75404 10.49217 -0.00933 0.04484 0.00023 1069.51688 -368.61542 127.19736 0.01801 0.00000 0.00000 0.00000 - C 2.66544 -0.05387 -0.33821 -0.01764 -0.08063 0.00471 1328.41269 25.34986 354.63339 0.00828 0.00000 0.00000 0.00000 - C 5.46999 -0.17962 -0.13197 0.04668 0.04954 -0.01731 -117.85852 174.50277 -873.60536 0.01409 0.00000 0.00000 0.00000 - C 3.33603 1.10139 -0.26803 0.05984 0.06532 0.00850 -1075.09529 -71.83594 472.47013 0.00924 0.00000 0.00000 0.00000 - C 4.80965 1.06635 -0.27033 -0.03690 0.00517 0.02769 353.04271 688.22416 1152.03374 -0.01831 0.00000 0.00000 0.00000 - C 5.85806 0.11966 10.43286 0.00343 0.01009 0.01514 639.85445 238.17245 1420.82782 0.01277 0.00000 0.00000 0.00000 - C 0.17118 0.06665 10.21390 0.01299 0.00417 -0.02402 -168.55459 43.50081 -1032.64391 0.01342 0.00000 0.00000 0.00000 - C 6.58342 1.36254 10.30919 -0.01975 -0.00757 0.00588 180.03655 -179.98552 146.72104 -0.02222 0.00000 0.00000 0.00000 - C -0.49899 1.29264 10.09874 -0.03347 0.01892 0.01511 697.37337 -92.88778 230.83623 0.01267 0.00000 0.00000 0.00000 - C 2.65852 2.39845 -0.21808 -0.02476 -0.06109 -0.02975 -563.99262 213.43909 -103.83631 0.00345 0.00000 0.00000 0.00000 - C 5.53326 2.28647 -0.19530 -0.02612 0.02270 -0.00041 -1186.23535 236.71818 114.14969 0.00727 0.00000 0.00000 0.00000 - C 3.37445 3.53980 -0.16525 0.01956 0.07605 0.00135 -194.31040 -119.64069 -528.78493 -0.00935 0.00000 0.00000 0.00000 - C 4.82176 3.54048 -0.01847 -0.03656 -0.03955 -0.02929 41.64304 158.84687 451.79551 -0.00909 0.00000 0.00000 0.00000 - C 5.80868 2.58597 10.46190 0.05100 -0.00669 -0.01684 531.70438 51.03713 487.19576 -0.00753 0.00000 0.00000 0.00000 - C 0.22461 2.50706 10.00368 -0.04712 0.03731 0.03636 -155.14419 77.60396 -375.77983 -0.01256 0.00000 0.00000 0.00000 - C 6.55490 3.82076 10.38780 -0.00147 -0.03098 -0.00380 398.44933 -128.72768 -481.65050 0.01378 0.00000 0.00000 0.00000 - C -0.55656 3.75603 10.24305 0.03245 -0.00965 -0.01809 868.22393 99.38639 -407.83871 -0.01975 0.00000 0.00000 0.00000 -32 -time= 393.000 (fs) Energy= -186.50987 (Hartree) Temperature= 450.298 (Given Temp.= 706.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.91628 -0.09125 -0.28914 -0.01111 0.00694 -0.00895 -511.51393 -52.67602 73.83764 0.00473 0.00000 0.00000 0.00000 - C 1.23990 -0.03368 -0.49619 0.01391 -0.04978 0.01408 -1138.69540 -388.90912 443.14221 -0.00941 0.00000 0.00000 0.00000 - C 7.63452 1.13028 -0.43041 -0.00901 0.02037 0.00117 133.49455 -853.47723 -1102.89322 -0.01072 0.00000 0.00000 0.00000 - C 0.54579 1.17318 -0.49553 -0.02180 -0.01291 -0.00388 -494.35802 -356.41756 -946.61803 0.01429 0.00000 0.00000 0.00000 - C 1.60488 0.15670 10.14194 0.01101 -0.04431 0.02111 66.72900 299.66411 -15.35145 -0.01410 0.00000 0.00000 0.00000 - C 4.43660 0.05508 10.62916 -0.00199 0.04167 -0.02614 -635.69799 572.54867 -680.42802 -0.02497 0.00000 0.00000 0.00000 - C 2.35317 1.37162 10.19414 -0.02573 -0.02128 0.02339 -436.74976 -349.57589 311.98863 0.00710 0.00000 0.00000 0.00000 - C 3.71855 1.33298 10.54457 0.00955 -0.02772 -0.02505 988.87104 117.26081 -109.72235 -0.00824 0.00000 0.00000 0.00000 - C 6.90850 2.36099 -0.38883 0.02558 0.00506 0.00787 -14.45544 871.98074 673.94687 -0.00431 0.00000 0.00000 0.00000 - C 1.23638 2.39031 -0.47542 0.01151 0.01373 0.01642 526.37889 -849.80819 -764.65290 0.00140 0.00000 0.00000 0.00000 - C 7.61662 3.65037 -0.44431 0.00790 -0.06094 0.00953 -300.46211 -23.18780 257.19652 0.00483 0.00000 0.00000 0.00000 - C 0.52478 3.60279 -0.49254 0.00134 0.04157 -0.00354 -306.07985 7.03430 -195.17813 -0.00839 0.00000 0.00000 0.00000 - C 1.61289 2.57820 10.16960 0.01246 0.00282 -0.01264 297.61287 154.57835 -340.67301 0.01874 0.00000 0.00000 0.00000 - C 4.39886 2.56503 10.47734 0.03388 -0.03204 0.01781 -824.45084 -789.38644 235.14126 0.02560 0.00000 0.00000 0.00000 - C 2.30328 3.80677 10.30777 -0.00268 0.01819 -0.00760 189.54288 226.28230 1138.58199 -0.01109 0.00000 0.00000 0.00000 - C 3.72000 3.75229 10.49341 -0.02248 0.04767 -0.00019 1000.62421 -175.26092 124.54207 0.01720 0.00000 0.00000 0.00000 - C 2.67762 -0.05691 -0.33457 -0.03819 -0.08117 0.00213 1218.15288 -303.93418 363.64614 0.00683 0.00000 0.00000 0.00000 - C 5.47074 -0.17590 -0.14116 0.04216 0.04673 -0.01251 75.77041 371.34742 -918.83586 0.01210 0.00000 0.00000 0.00000 - C 3.32803 1.10336 -0.26310 0.06920 0.06651 0.00930 -800.23630 196.42506 493.51636 0.01038 0.00000 0.00000 0.00000 - C 4.81158 1.07325 -0.25801 -0.04461 -0.00079 0.02356 192.47848 689.41429 1231.66220 -0.01787 0.00000 0.00000 0.00000 - C 5.86442 0.12239 10.44728 -0.00254 0.00539 0.01038 635.35881 272.41326 1441.58047 0.01109 0.00000 0.00000 0.00000 - C 0.17007 0.06725 10.20290 0.01880 0.00439 -0.02129 -110.74730 59.24752 -1100.62697 0.01475 0.00000 0.00000 0.00000 - C 6.58436 1.36049 10.31085 -0.01547 -0.00488 0.00755 94.35845 -205.62816 166.52011 -0.01983 0.00000 0.00000 0.00000 - C -0.49358 1.29251 10.10159 -0.03951 0.02046 0.01311 540.86054 -13.10821 285.82751 0.01241 0.00000 0.00000 0.00000 - C 2.65204 2.39803 -0.22030 -0.01962 -0.05942 -0.02900 -648.60963 -41.67146 -221.97247 0.00399 0.00000 0.00000 0.00000 - C 5.52068 2.28969 -0.19421 -0.00851 0.02490 0.00067 -1258.43917 322.38061 109.24712 0.01073 0.00000 0.00000 0.00000 - C 3.37336 3.54173 -0.17033 0.02070 0.07260 0.00389 -108.99364 193.69675 -507.93303 -0.00943 0.00000 0.00000 0.00000 - C 4.82068 3.54041 -0.01528 -0.03948 -0.03329 -0.03126 -108.53336 -6.88862 319.47086 -0.00916 0.00000 0.00000 0.00000 - C 5.81592 2.58619 10.46594 0.04051 -0.00925 -0.01804 724.17938 22.28926 404.57763 -0.01065 0.00000 0.00000 0.00000 - C 0.22118 2.50933 10.00151 -0.03777 0.03608 0.03629 -342.68797 227.39371 -216.70209 -0.01211 0.00000 0.00000 0.00000 - C 6.55871 3.81825 10.38297 -0.00019 -0.02682 -0.00076 380.93561 -251.22944 -483.13629 0.01251 0.00000 0.00000 0.00000 - C -0.54681 3.75660 10.23835 0.02221 -0.01045 -0.01814 975.36268 57.20207 -469.70174 -0.01841 0.00000 0.00000 0.00000 -32 -time= 394.000 (fs) Energy= -186.51626 (Hartree) Temperature= 466.499 (Given Temp.= 705.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.91084 -0.09148 -0.28879 -0.00578 0.00646 -0.01158 -543.27853 -22.97113 35.48409 0.00687 0.00000 0.00000 0.00000 - C 1.22938 -0.03950 -0.49130 0.02678 -0.04775 0.01237 -1051.78723 -581.71656 488.95127 -0.00967 0.00000 0.00000 0.00000 - C 7.63545 1.12281 -0.44110 -0.01714 0.03158 0.00445 93.18676 -747.75955 -1068.82080 -0.01179 0.00000 0.00000 0.00000 - C 0.54009 1.16918 -0.50490 -0.01591 -0.01325 -0.00262 -570.20874 -399.65399 -937.29813 0.01708 0.00000 0.00000 0.00000 - C 1.60598 0.15781 10.14266 0.00948 -0.04614 0.02109 109.88904 110.93712 71.27026 -0.01190 0.00000 0.00000 0.00000 - C 4.43033 0.06235 10.62147 0.01301 0.03388 -0.02226 -626.99799 727.38153 -768.97442 -0.02303 0.00000 0.00000 0.00000 - C 2.34787 1.36735 10.19813 -0.01628 -0.01468 0.02312 -530.16027 -427.15533 399.23080 0.00480 0.00000 0.00000 0.00000 - C 3.72857 1.33299 10.54248 -0.00991 -0.03190 -0.02586 1001.64314 1.04326 -208.93159 -0.00396 0.00000 0.00000 0.00000 - C 6.90941 2.36969 -0.38195 0.01923 -0.00788 0.00545 90.29088 869.53588 688.30002 -0.00925 0.00000 0.00000 0.00000 - C 1.24197 2.38260 -0.48219 -0.00090 0.02076 0.01581 559.39360 -771.30243 -677.31805 -0.00041 0.00000 0.00000 0.00000 - C 7.61402 3.64766 -0.44141 0.00771 -0.05721 0.00948 -260.28495 -271.20225 289.36401 0.00757 0.00000 0.00000 0.00000 - C 0.52186 3.60456 -0.49459 0.00394 0.03233 -0.00276 -292.52178 176.45400 -204.34466 -0.00879 0.00000 0.00000 0.00000 - C 1.61630 2.57982 10.16577 0.00829 0.00182 -0.01036 340.55012 161.96867 -383.13971 0.01662 0.00000 0.00000 0.00000 - C 4.39222 2.55604 10.48036 0.05175 -0.01838 0.01729 -664.37967 -899.18638 301.66202 0.02532 0.00000 0.00000 0.00000 - C 2.30502 3.80972 10.31854 0.00000 0.01471 -0.01108 173.59474 294.49078 1077.52658 -0.01212 0.00000 0.00000 0.00000 - C 3.72882 3.75253 10.49462 -0.03255 0.04695 -0.00051 882.41542 23.85070 120.56618 0.01511 0.00000 0.00000 0.00000 - C 2.68792 -0.06318 -0.33095 -0.05188 -0.07350 0.00033 1030.07207 -627.03702 362.79835 0.00489 0.00000 0.00000 0.00000 - C 5.47320 -0.17038 -0.15061 0.03457 0.04060 -0.00726 245.76573 552.17575 -945.44204 0.00918 0.00000 0.00000 0.00000 - C 3.32306 1.10799 -0.25791 0.07208 0.05976 0.00947 -496.70751 462.58906 518.47105 0.01038 0.00000 0.00000 0.00000 - C 4.81163 1.07993 -0.24506 -0.04908 -0.00556 0.01930 5.36395 667.94622 1295.27303 -0.01619 0.00000 0.00000 0.00000 - C 5.87050 0.12526 10.46174 -0.00803 -0.00012 0.00542 608.15376 287.17884 1445.86573 0.00853 0.00000 0.00000 0.00000 - C 0.16976 0.06800 10.19132 0.02327 0.00506 -0.01840 -31.12909 75.58970 -1158.24305 0.01510 0.00000 0.00000 0.00000 - C 6.58465 1.35829 10.31278 -0.01052 -0.00257 0.00895 28.72617 -220.11204 193.00093 -0.01653 0.00000 0.00000 0.00000 - C -0.48993 1.29322 10.10491 -0.04368 0.02095 0.01112 365.33563 70.72390 331.82300 0.01146 0.00000 0.00000 0.00000 - C 2.64492 2.39520 -0.22364 -0.01112 -0.05249 -0.02744 -711.48676 -283.00484 -334.31303 0.00451 0.00000 0.00000 0.00000 - C 5.50808 2.29385 -0.19312 0.00830 0.02588 0.00161 -1259.82861 415.42593 109.19949 0.01370 0.00000 0.00000 0.00000 - C 3.37315 3.54658 -0.17512 0.01845 0.06315 0.00606 -21.67682 484.74737 -478.52953 -0.00903 0.00000 0.00000 0.00000 - C 4.81801 3.53898 -0.01344 -0.03921 -0.02282 -0.03305 -266.72925 -142.51809 183.56370 -0.00902 0.00000 0.00000 0.00000 - C 5.82462 2.58603 10.46915 0.02927 -0.01177 -0.01870 870.28873 -16.03543 320.36628 -0.01264 0.00000 0.00000 0.00000 - C 0.21630 2.51302 10.00088 -0.02678 0.03316 0.03567 -487.71503 368.55772 -62.82711 -0.01110 0.00000 0.00000 0.00000 - C 6.56241 3.81471 10.37824 0.00164 -0.02107 0.00210 370.08655 -354.00350 -473.36542 0.01052 0.00000 0.00000 0.00000 - C -0.53641 3.75673 10.23304 0.01094 -0.00982 -0.01772 1040.13595 13.06212 -531.16923 -0.01620 0.00000 0.00000 0.00000 -32 -time= 395.000 (fs) Energy= -186.52245 (Hartree) Temperature= 485.242 (Given Temp.= 704.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90531 -0.09144 -0.28891 0.00064 0.00503 -0.01413 -553.70362 3.93812 -12.60064 0.00854 0.00000 0.00000 0.00000 - C 1.22021 -0.04713 -0.48602 0.03647 -0.04280 0.01028 -916.92336 -762.66250 527.69267 -0.00889 0.00000 0.00000 0.00000 - C 7.63566 1.11680 -0.45135 -0.02364 0.03989 0.00755 20.94224 -600.66859 -1024.66779 -0.01223 0.00000 0.00000 0.00000 - C 0.53388 1.16474 -0.51415 -0.00894 -0.01300 -0.00114 -621.37825 -444.09106 -925.24556 0.01815 0.00000 0.00000 0.00000 - C 1.60744 0.15700 10.14421 0.00712 -0.04587 0.02059 145.94998 -80.24391 155.74354 -0.00900 0.00000 0.00000 0.00000 - C 4.42475 0.07084 10.61306 0.02686 0.02393 -0.01817 -558.66017 848.10568 -841.21760 -0.02009 0.00000 0.00000 0.00000 - C 2.34203 1.36258 10.20297 -0.00724 -0.00790 0.02227 -583.81864 -476.76803 484.03404 0.00230 0.00000 0.00000 0.00000 - C 3.73793 1.33170 10.53938 -0.02807 -0.03372 -0.02609 936.91870 -129.27752 -309.42632 0.00112 0.00000 0.00000 0.00000 - C 6.91107 2.37785 -0.37501 0.01188 -0.01979 0.00304 166.66621 816.25079 693.95429 -0.01302 0.00000 0.00000 0.00000 - C 1.24739 2.37592 -0.48815 -0.01387 0.02526 0.01478 542.17355 -667.85279 -596.25440 -0.00186 0.00000 0.00000 0.00000 - C 7.61180 3.64268 -0.43820 0.00715 -0.04977 0.00931 -222.47239 -498.33320 321.13984 0.00959 0.00000 0.00000 0.00000 - C 0.51916 3.60760 -0.49669 0.00596 0.02122 -0.00190 -269.33471 304.20441 -210.59152 -0.00849 0.00000 0.00000 0.00000 - C 1.61996 2.58147 10.16161 0.00361 0.00057 -0.00785 366.16442 165.45972 -416.10471 0.01346 0.00000 0.00000 0.00000 - C 4.38785 2.54651 10.48401 0.06517 -0.00191 0.01643 -436.89969 -952.47297 365.04672 0.02351 0.00000 0.00000 0.00000 - C 2.30671 3.81319 10.32860 0.00258 0.00999 -0.01429 169.40048 347.42251 1006.22914 -0.01207 0.00000 0.00000 0.00000 - C 3.73611 3.75468 10.49577 -0.03899 0.04277 -0.00067 728.08272 215.02892 115.61481 0.01196 0.00000 0.00000 0.00000 - C 2.69585 -0.07230 -0.32739 -0.05948 -0.05810 -0.00080 793.23627 -912.08363 355.42289 0.00246 0.00000 0.00000 0.00000 - C 5.47701 -0.16333 -0.16014 0.02444 0.03215 -0.00175 381.01589 704.60272 -952.11033 0.00572 0.00000 0.00000 0.00000 - C 3.32116 1.11494 -0.25247 0.06917 0.04576 0.00905 -190.27156 695.44992 544.66531 0.00925 0.00000 0.00000 0.00000 - C 4.80968 1.08622 -0.23163 -0.05017 -0.00864 0.01497 -195.23859 629.05285 1342.78761 -0.01367 0.00000 0.00000 0.00000 - C 5.87610 0.12806 10.47607 -0.01261 -0.00609 0.00031 560.61430 279.72064 1433.03040 0.00520 0.00000 0.00000 0.00000 - C 0.17041 0.06895 10.17926 0.02608 0.00611 -0.01530 64.67892 94.39590 -1205.26477 0.01444 0.00000 0.00000 0.00000 - C 6.58450 1.35603 10.31503 -0.00520 -0.00085 0.01010 -14.91206 -225.30840 224.92598 -0.01245 0.00000 0.00000 0.00000 - C -0.48815 1.29476 10.10861 -0.04560 0.02034 0.00913 178.09824 154.56186 369.24441 0.00984 0.00000 0.00000 0.00000 - C 2.63753 2.39030 -0.22802 -0.00022 -0.04160 -0.02518 -739.66352 -490.56992 -438.21564 0.00504 0.00000 0.00000 0.00000 - C 5.49613 2.29896 -0.19199 0.02307 0.02520 0.00241 -1195.39969 511.06580 113.18570 0.01596 0.00000 0.00000 0.00000 - C 3.37369 3.55389 -0.17954 0.01361 0.04886 0.00776 54.22306 730.92720 -442.10879 -0.00785 0.00000 0.00000 0.00000 - C 4.81381 3.53666 -0.01300 -0.03606 -0.00952 -0.03452 -420.41161 -232.30632 44.18956 -0.00870 0.00000 0.00000 0.00000 - C 5.83431 2.58539 10.47151 0.01798 -0.01402 -0.01886 968.74472 -63.73121 236.29084 -0.01338 0.00000 0.00000 0.00000 - C 0.21045 2.51797 10.00172 -0.01487 0.02840 0.03447 -585.26834 495.03534 84.46802 -0.00955 0.00000 0.00000 0.00000 - C 6.56609 3.81039 10.37371 0.00366 -0.01421 0.00479 367.81060 -431.49044 -453.24296 0.00789 0.00000 0.00000 0.00000 - C -0.52581 3.75646 10.22713 -0.00068 -0.00752 -0.01686 1059.63591 -27.36187 -590.61471 -0.01318 0.00000 0.00000 0.00000 -32 -time= 396.000 (fs) Energy= -186.52750 (Hartree) Temperature= 500.857 (Given Temp.= 703.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89992 -0.09120 -0.28961 0.00768 0.00298 -0.01646 -538.79254 24.39825 -70.06628 0.00968 0.00000 0.00000 0.00000 - C 1.21273 -0.05633 -0.48044 0.04340 -0.03510 0.00791 -747.47072 -920.78544 558.05324 -0.00741 0.00000 0.00000 0.00000 - C 7.63490 1.11256 -0.46106 -0.02818 0.04509 0.01039 -76.15082 -424.28252 -971.07726 -0.01219 0.00000 0.00000 0.00000 - C 0.52743 1.15987 -0.52325 -0.00145 -0.01224 0.00058 -644.14706 -487.42813 -909.39134 0.01754 0.00000 0.00000 0.00000 - C 1.60915 0.15434 10.14658 0.00430 -0.04339 0.01966 171.83492 -266.02896 236.52397 -0.00557 0.00000 0.00000 0.00000 - C 4.42038 0.08011 10.60409 0.03881 0.01211 -0.01401 -436.42487 927.14117 -896.82562 -0.01628 0.00000 0.00000 0.00000 - C 2.33603 1.35759 10.20861 0.00083 -0.00139 0.02086 -600.45615 -498.52461 564.42074 -0.00020 0.00000 0.00000 0.00000 - C 3.74595 1.32906 10.53529 -0.04352 -0.03223 -0.02573 801.41812 -264.30836 -409.22855 0.00658 0.00000 0.00000 0.00000 - C 6.91319 2.38502 -0.36810 0.00405 -0.03044 0.00066 211.58361 717.22324 691.05219 -0.01547 0.00000 0.00000 0.00000 - C 1.25213 2.37042 -0.49338 -0.02649 0.02711 0.01341 473.46465 -549.80064 -522.58821 -0.00303 0.00000 0.00000 0.00000 - C 7.60991 3.63577 -0.43468 0.00652 -0.03928 0.00896 -188.27350 -690.81266 352.14061 0.01089 0.00000 0.00000 0.00000 - C 0.51677 3.61144 -0.49883 0.00719 0.00878 -0.00090 -238.96111 384.22634 -213.64960 -0.00739 0.00000 0.00000 0.00000 - C 1.62369 2.58311 10.15722 -0.00108 -0.00088 -0.00504 372.85296 164.10839 -438.95222 0.00943 0.00000 0.00000 0.00000 - C 4.38624 2.53712 10.48825 0.07355 0.01546 0.01523 -160.72490 -939.19178 424.17450 0.02013 0.00000 0.00000 0.00000 - C 2.30847 3.81700 10.33786 0.00486 0.00425 -0.01716 176.23927 380.53843 925.54150 -0.01104 0.00000 0.00000 0.00000 - C 3.74163 3.75853 10.49688 -0.04172 0.03591 -0.00066 552.54161 385.12706 110.34440 0.00810 0.00000 0.00000 0.00000 - C 2.70118 -0.08359 -0.32395 -0.06258 -0.03687 -0.00140 532.47259 -1129.46187 344.30173 -0.00032 0.00000 0.00000 0.00000 - C 5.48174 -0.15513 -0.16952 0.01262 0.02260 0.00377 472.52817 820.41549 -938.11954 0.00215 0.00000 0.00000 0.00000 - C 3.32213 1.12361 -0.24677 0.06172 0.02675 0.00810 96.79735 867.12971 569.63409 0.00730 0.00000 0.00000 0.00000 - C 4.80572 1.09201 -0.21789 -0.04778 -0.00984 0.01064 -396.01831 579.75593 1374.29885 -0.01073 0.00000 0.00000 0.00000 - C 5.88107 0.13054 10.49010 -0.01606 -0.01195 -0.00486 496.66294 248.59454 1402.59633 0.00124 0.00000 0.00000 0.00000 - C 0.17211 0.07012 10.16685 0.02697 0.00738 -0.01204 169.89107 117.25355 -1241.07816 0.01283 0.00000 0.00000 0.00000 - C 6.58414 1.35380 10.31765 0.00003 0.00024 0.01095 -35.84002 -223.79228 261.26048 -0.00776 0.00000 0.00000 0.00000 - C -0.48827 1.29711 10.11259 -0.04510 0.01865 0.00713 -12.28189 234.26679 398.42807 0.00760 0.00000 0.00000 0.00000 - C 2.63028 2.38380 -0.23334 0.01165 -0.02830 -0.02240 -724.14271 -649.83165 -531.43643 0.00556 0.00000 0.00000 0.00000 - C 5.48538 2.30499 -0.19078 0.03490 0.02264 0.00319 -1074.55771 602.74309 120.57007 0.01732 0.00000 0.00000 0.00000 - C 3.37478 3.56303 -0.18354 0.00723 0.03105 0.00905 108.68632 914.47727 -400.56902 -0.00569 0.00000 0.00000 0.00000 - C 4.80822 3.53400 -0.01398 -0.03037 0.00512 -0.03559 -558.51748 -266.08296 -97.88886 -0.00821 0.00000 0.00000 0.00000 - C 5.84452 2.58419 10.47305 0.00720 -0.01572 -0.01854 1020.82203 -119.67297 153.97465 -0.01285 0.00000 0.00000 0.00000 - C 0.20412 2.52397 10.00396 -0.00277 0.02181 0.03269 -633.07432 600.17345 223.56901 -0.00750 0.00000 0.00000 0.00000 - C 6.56984 3.80559 10.36947 0.00554 -0.00675 0.00728 374.64895 -480.05821 -423.57243 0.00476 0.00000 0.00000 0.00000 - C -0.51548 3.75588 10.22067 -0.01208 -0.00344 -0.01559 1033.38955 -57.50967 -646.44090 -0.00947 0.00000 0.00000 0.00000 -32 -time= 397.000 (fs) Energy= -186.53075 (Hartree) Temperature= 507.922 (Given Temp.= 702.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89495 -0.09084 -0.29097 0.01474 0.00066 -0.01844 -496.44904 36.08893 -136.01577 0.01025 0.00000 0.00000 0.00000 - C 1.20719 -0.06679 -0.47465 0.04779 -0.02505 0.00529 -554.72735 -1045.86168 579.11522 -0.00562 0.00000 0.00000 0.00000 - C 7.63300 1.11024 -0.47015 -0.03055 0.04720 0.01296 -189.94192 -231.19417 -908.93221 -0.01179 0.00000 0.00000 0.00000 - C 0.52106 1.15459 -0.53213 0.00587 -0.01104 0.00251 -637.02435 -527.70171 -888.64137 0.01545 0.00000 0.00000 0.00000 - C 1.61101 0.14996 10.14970 0.00130 -0.03875 0.01830 185.98282 -438.25863 312.19874 -0.00174 0.00000 0.00000 0.00000 - C 4.41769 0.08969 10.59473 0.04820 -0.00103 -0.00987 -268.75280 957.95013 -936.05053 -0.01177 0.00000 0.00000 0.00000 - C 2.33018 1.35265 10.21500 0.00760 0.00439 0.01889 -584.89759 -494.14818 638.35403 -0.00252 0.00000 0.00000 0.00000 - C 3.75202 1.32515 10.53023 -0.05517 -0.02676 -0.02481 607.12304 -390.90790 -506.26634 0.01185 0.00000 0.00000 0.00000 - C 6.91543 2.39080 -0.36130 -0.00375 -0.03947 -0.00158 223.90116 578.13694 679.79175 -0.01659 0.00000 0.00000 0.00000 - C 1.25568 2.36614 -0.49795 -0.03771 0.02664 0.01182 355.49603 -427.76042 -457.14049 -0.00408 0.00000 0.00000 0.00000 - C 7.60834 3.62739 -0.43087 0.00607 -0.02657 0.00837 -157.77742 -837.60571 381.67844 0.01152 0.00000 0.00000 0.00000 - C 0.51473 3.61556 -0.50096 0.00741 -0.00443 0.00014 -204.69761 412.38763 -213.04534 -0.00549 0.00000 0.00000 0.00000 - C 1.62730 2.58468 10.15271 -0.00538 -0.00248 -0.00199 360.90968 157.16045 -450.71821 0.00476 0.00000 0.00000 0.00000 - C 4.38768 2.52855 10.49303 0.07655 0.03145 0.01378 143.57173 -856.96069 477.92685 0.01535 0.00000 0.00000 0.00000 - C 2.31040 3.82090 10.34622 0.00662 -0.00218 -0.01971 192.58997 390.23237 836.60170 -0.00917 0.00000 0.00000 0.00000 - C 3.74534 3.76377 10.49793 -0.04088 0.02723 -0.00046 370.63641 524.31078 105.39450 0.00393 0.00000 0.00000 0.00000 - C 2.70383 -0.09617 -0.32063 -0.06272 -0.01252 -0.00166 265.60254 -1257.55433 331.60362 -0.00326 0.00000 0.00000 0.00000 - C 5.48688 -0.14617 -0.17855 -0.00007 0.01299 0.00905 514.63226 896.32367 -903.74370 -0.00120 0.00000 0.00000 0.00000 - C 3.32560 1.13320 -0.24086 0.05105 0.00561 0.00676 347.46068 959.07507 591.27113 0.00502 0.00000 0.00000 0.00000 - C 4.79988 1.09729 -0.20399 -0.04196 -0.00922 0.00635 -583.54173 527.75403 1390.05801 -0.00773 0.00000 0.00000 0.00000 - C 5.88528 0.13249 10.50364 -0.01819 -0.01728 -0.01004 420.91923 194.65655 1354.33971 -0.00313 0.00000 0.00000 0.00000 - C 0.17487 0.07157 10.15420 0.02583 0.00874 -0.00863 276.85271 145.07699 -1265.26063 0.01039 0.00000 0.00000 0.00000 - C 6.58379 1.35161 10.32065 0.00478 0.00055 0.01157 -34.95998 -218.28557 300.79740 -0.00269 0.00000 0.00000 0.00000 - C -0.49024 1.30017 10.11678 -0.04208 0.01606 0.00517 -196.59856 305.82979 419.53881 0.00486 0.00000 0.00000 0.00000 - C 2.62367 2.37627 -0.23946 0.02298 -0.01407 -0.01931 -661.82025 -752.53150 -612.39830 0.00590 0.00000 0.00000 0.00000 - C 5.47628 2.31182 -0.18947 0.04325 0.01833 0.00397 -909.99899 683.20847 131.19580 0.01765 0.00000 0.00000 0.00000 - C 3.37614 3.57327 -0.18710 0.00032 0.01137 0.00989 136.08826 1023.06559 -355.46455 -0.00251 0.00000 0.00000 0.00000 - C 4.80151 3.53160 -0.01639 -0.02261 0.01956 -0.03611 -671.50197 -239.75989 -241.57147 -0.00754 0.00000 0.00000 0.00000 - C 5.85482 2.58238 10.47380 -0.00267 -0.01659 -0.01777 1029.65934 -181.61003 74.98064 -0.01116 0.00000 0.00000 0.00000 - C 0.19780 2.53074 10.00749 0.00880 0.01360 0.03035 -631.60034 677.30252 352.83216 -0.00505 0.00000 0.00000 0.00000 - C 6.57373 3.80061 10.36562 0.00699 0.00069 0.00949 389.76561 -497.99827 -385.23693 0.00132 0.00000 0.00000 0.00000 - C -0.50585 3.75518 10.21370 -0.02265 0.00234 -0.01392 963.09843 -70.42125 -697.19266 -0.00522 0.00000 0.00000 0.00000 -32 -time= 398.000 (fs) Energy= -186.53202 (Hartree) Temperature= 503.892 (Given Temp.= 701.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89068 -0.09046 -0.29306 0.02112 -0.00163 -0.01991 -426.91230 38.12436 -209.09020 0.01027 0.00000 0.00000 0.00000 - C 1.20370 -0.07808 -0.46875 0.04993 -0.01325 0.00260 -348.74108 -1129.30332 590.10405 -0.00381 0.00000 0.00000 0.00000 - C 7.62988 1.10991 -0.47854 -0.03061 0.04636 0.01519 -311.58555 -33.60041 -839.19918 -0.01111 0.00000 0.00000 0.00000 - C 0.51505 1.14896 -0.54075 0.01232 -0.00942 0.00465 -601.26517 -563.25785 -862.09130 0.01219 0.00000 0.00000 0.00000 - C 1.61289 0.14407 10.15351 -0.00151 -0.03207 0.01663 187.91348 -588.96908 381.38604 0.00228 0.00000 0.00000 0.00000 - C 4.41703 0.09905 10.58514 0.05456 -0.01448 -0.00588 -66.32167 936.17201 -959.36477 -0.00675 0.00000 0.00000 0.00000 - C 2.32475 1.34798 10.22204 0.01283 0.00909 0.01647 -542.98971 -467.08636 703.96573 -0.00451 0.00000 0.00000 0.00000 - C 3.75572 1.32021 10.52424 -0.06220 -0.01722 -0.02335 370.00677 -493.35243 -598.66981 0.01639 0.00000 0.00000 0.00000 - C 6.91747 2.39486 -0.35469 -0.01111 -0.04654 -0.00361 204.45122 405.85531 660.80546 -0.01645 0.00000 0.00000 0.00000 - C 1.25763 2.36303 -0.50195 -0.04638 0.02424 0.01028 194.51014 -310.76224 -400.37453 -0.00513 0.00000 0.00000 0.00000 - C 7.60704 3.61808 -0.42678 0.00597 -0.01263 0.00743 -129.99008 -931.06367 408.90733 0.01157 0.00000 0.00000 0.00000 - C 0.51302 3.61943 -0.50304 0.00663 -0.01772 0.00119 -170.55960 386.66631 -208.60968 -0.00292 0.00000 0.00000 0.00000 - C 1.63062 2.58612 10.14821 -0.00897 -0.00415 0.00131 332.29680 144.11397 -450.66583 -0.00026 0.00000 0.00000 0.00000 - C 4.39223 2.52143 10.49828 0.07427 0.04411 0.01204 454.57642 -712.39653 525.57483 0.00946 0.00000 0.00000 0.00000 - C 2.31256 3.82464 10.35363 0.00779 -0.00904 -0.02188 216.22246 374.14846 740.48451 -0.00665 0.00000 0.00000 0.00000 - C 3.74730 3.77004 10.49895 -0.03682 0.01778 -0.00011 196.41714 626.25838 101.53160 -0.00017 0.00000 0.00000 0.00000 - C 2.70387 -0.10903 -0.31745 -0.06112 0.01212 -0.00172 3.84139 -1285.77384 318.66596 -0.00613 0.00000 0.00000 0.00000 - C 5.49193 -0.13684 -0.18706 -0.01265 0.00405 0.01383 504.92530 933.10816 -850.15033 -0.00413 0.00000 0.00000 0.00000 - C 3.33110 1.14285 -0.23478 0.03812 -0.01488 0.00520 550.25480 964.45846 608.05591 0.00297 0.00000 0.00000 0.00000 - C 4.79243 1.10209 -0.19009 -0.03279 -0.00706 0.00215 -744.70502 480.30544 1390.53192 -0.00490 0.00000 0.00000 0.00000 - C 5.88867 0.13369 10.51652 -0.01893 -0.02172 -0.01513 338.70226 120.30734 1288.33687 -0.00764 0.00000 0.00000 0.00000 - C 0.17865 0.07335 10.14143 0.02275 0.00993 -0.00514 377.63561 178.20947 -1277.45871 0.00729 0.00000 0.00000 0.00000 - C 6.58364 1.34949 10.32408 0.00867 0.00009 0.01197 -14.72571 -212.01780 342.62498 0.00252 0.00000 0.00000 0.00000 - C -0.49389 1.30383 10.12111 -0.03662 0.01281 0.00318 -365.34869 366.03565 432.99820 0.00180 0.00000 0.00000 0.00000 - C 2.61811 2.36831 -0.24627 0.03241 -0.00026 -0.01618 -555.50878 -796.37859 -680.30916 0.00583 0.00000 0.00000 0.00000 - C 5.46912 2.31928 -0.18802 0.04795 0.01268 0.00479 -716.08481 745.77485 144.99842 0.01686 0.00000 0.00000 0.00000 - C 3.37749 3.58377 -0.19018 -0.00639 -0.00870 0.01027 134.92468 1050.87274 -308.48887 0.00152 0.00000 0.00000 0.00000 - C 4.79399 3.53005 -0.02024 -0.01330 0.03247 -0.03605 -751.79251 -155.24755 -385.10559 -0.00663 0.00000 0.00000 0.00000 - C 5.86481 2.57992 10.47381 -0.01129 -0.01638 -0.01661 999.85956 -246.21777 0.77758 -0.00851 0.00000 0.00000 0.00000 - C 0.19196 2.53795 10.01220 0.01926 0.00425 0.02755 -583.95136 720.60239 470.65986 -0.00235 0.00000 0.00000 0.00000 - C 6.57785 3.79575 10.36223 0.00780 0.00762 0.01141 411.26977 -486.02922 -339.34787 -0.00224 0.00000 0.00000 0.00000 - C -0.49732 3.75458 10.20628 -0.03187 0.00944 -0.01202 852.67422 -59.55664 -741.48337 -0.00066 0.00000 0.00000 0.00000 -32 -time= 399.000 (fs) Energy= -186.53179 (Hartree) Temperature= 490.243 (Given Temp.= 700.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.88735 -0.09015 -0.29594 0.02605 -0.00365 -0.02079 -333.24928 30.81479 -287.35134 0.00976 0.00000 0.00000 0.00000 - C 1.20232 -0.08973 -0.46284 0.04991 -0.00054 -0.00013 -138.25087 -1165.04895 590.99835 -0.00219 0.00000 0.00000 0.00000 - C 7.62557 1.11148 -0.48617 -0.02839 0.04274 0.01704 -431.94822 157.07958 -763.17590 -0.01016 0.00000 0.00000 0.00000 - C 0.50964 1.14303 -0.54904 0.01742 -0.00736 0.00690 -540.85403 -592.58895 -828.92546 0.00811 0.00000 0.00000 0.00000 - C 1.61468 0.13696 10.15795 -0.00393 -0.02362 0.01471 178.66861 -710.79221 443.22062 0.00629 0.00000 0.00000 0.00000 - C 4.41862 0.10766 10.57546 0.05737 -0.02714 -0.00211 158.52079 861.40341 -967.75762 -0.00153 0.00000 0.00000 0.00000 - C 2.31993 1.34376 10.22963 0.01649 0.01248 0.01366 -481.44048 -422.10625 759.85612 -0.00605 0.00000 0.00000 0.00000 - C 3.75681 1.31465 10.51739 -0.06405 -0.00451 -0.02132 108.89397 -555.85096 -684.65231 0.01974 0.00000 0.00000 0.00000 - C 6.91903 2.39694 -0.34834 -0.01764 -0.05113 -0.00539 155.55176 208.37396 635.07217 -0.01523 0.00000 0.00000 0.00000 - C 1.25764 2.36097 -0.50547 -0.05158 0.02032 0.00890 1.15801 -206.25784 -351.72660 -0.00619 0.00000 0.00000 0.00000 - C 7.60600 3.60841 -0.42245 0.00616 0.00135 0.00616 -103.36427 -967.53239 432.56711 0.01109 0.00000 0.00000 0.00000 - C 0.51162 3.62251 -0.50505 0.00502 -0.03022 0.00223 -140.55877 307.67244 -200.37653 0.00008 0.00000 0.00000 0.00000 - C 1.63352 2.58737 10.14383 -0.01179 -0.00582 0.00478 290.05650 124.73316 -437.95736 -0.00530 0.00000 0.00000 0.00000 - C 4.39974 2.51623 10.50395 0.06707 0.05222 0.00997 751.68387 -519.79768 566.21905 0.00293 0.00000 0.00000 0.00000 - C 2.31501 3.82795 10.36001 0.00822 -0.01597 -0.02369 244.64214 330.95921 638.50456 -0.00373 0.00000 0.00000 0.00000 - C 3.74772 3.77692 10.49994 -0.03004 0.00833 0.00037 42.23628 688.86148 99.34700 -0.00386 0.00000 0.00000 0.00000 - C 2.70140 -0.12117 -0.31438 -0.05818 0.03465 -0.00157 -246.82094 -1214.91575 306.31724 -0.00870 0.00000 0.00000 0.00000 - C 5.49638 -0.12749 -0.19485 -0.02406 -0.00363 0.01796 444.78809 934.38173 -779.52152 -0.00655 0.00000 0.00000 0.00000 - C 3.33808 1.15172 -0.22858 0.02354 -0.03262 0.00343 697.52669 887.60138 619.30938 0.00158 0.00000 0.00000 0.00000 - C 4.78377 1.10653 -0.17632 -0.02065 -0.00393 -0.00189 -866.88997 443.46496 1376.41950 -0.00229 0.00000 0.00000 0.00000 - C 5.89122 0.13398 10.52857 -0.01822 -0.02500 -0.02007 255.52099 29.29894 1205.03539 -0.01197 0.00000 0.00000 0.00000 - C 0.18330 0.07551 10.12865 0.01793 0.01079 -0.00163 464.73214 216.01905 -1277.61210 0.00379 0.00000 0.00000 0.00000 - C 6.58385 1.34741 10.32794 0.01139 -0.00111 0.01218 21.09641 -208.13947 386.00566 0.00758 0.00000 0.00000 0.00000 - C -0.49899 1.30795 10.12550 -0.02892 0.00917 0.00122 -509.46156 412.57585 438.85998 -0.00138 0.00000 0.00000 0.00000 - C 2.61398 2.36047 -0.25362 0.03893 0.01221 -0.01316 -413.45358 -784.31955 -735.52330 0.00515 0.00000 0.00000 0.00000 - C 5.46404 2.32713 -0.18640 0.04909 0.00635 0.00569 -507.64497 785.50977 162.20617 0.01499 0.00000 0.00000 0.00000 - C 3.37855 3.59375 -0.19280 -0.01251 -0.02756 0.01019 106.51556 997.91536 -261.39289 0.00606 0.00000 0.00000 0.00000 - C 4.78605 3.52985 -0.02551 -0.00295 0.04288 -0.03542 -793.95637 -19.53577 -526.66850 -0.00551 0.00000 0.00000 0.00000 - C 5.87419 2.57682 10.47313 -0.01837 -0.01501 -0.01514 937.14212 -309.33589 -67.42235 -0.00517 0.00000 0.00000 0.00000 - C 0.18701 2.54521 10.01795 0.02801 -0.00558 0.02448 -495.34687 726.17351 575.83653 0.00040 0.00000 0.00000 0.00000 - C 6.58221 3.79129 10.35935 0.00781 0.01354 0.01293 436.51655 -446.77742 -287.05314 -0.00568 0.00000 0.00000 0.00000 - C -0.49024 3.75438 10.19850 -0.03929 0.01720 -0.00996 707.98969 -19.83950 -778.65789 0.00393 0.00000 0.00000 0.00000 -32 -time= 400.000 (fs) Energy= -186.53088 (Hartree) Temperature= 471.703 (Given Temp.= 699.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.88514 -0.08999 -0.29962 0.02895 -0.00522 -0.02104 -221.48044 15.42125 -368.59940 0.00877 0.00000 0.00000 0.00000 - C 1.20300 -0.10124 -0.45702 0.04763 0.01208 -0.00286 68.62735 -1150.41276 581.85448 -0.00084 0.00000 0.00000 0.00000 - C 7.62014 1.11478 -0.49300 -0.02404 0.03654 0.01846 -542.22117 330.24847 -682.28867 -0.00893 0.00000 0.00000 0.00000 - C 0.50503 1.13689 -0.55693 0.02081 -0.00486 0.00923 -461.50765 -614.22965 -788.70663 0.00358 0.00000 0.00000 0.00000 - C 1.61628 0.12899 10.16292 -0.00577 -0.01388 0.01265 159.99461 -797.46262 497.13155 0.01005 0.00000 0.00000 0.00000 - C 4.42253 0.11504 10.56583 0.05622 -0.03763 0.00138 391.74733 737.59948 -962.49951 0.00357 0.00000 0.00000 0.00000 - C 2.31586 1.34011 10.23768 0.01859 0.01447 0.01055 -406.80456 -364.74818 804.90517 -0.00704 0.00000 0.00000 0.00000 - C 3.75525 1.30899 10.50977 -0.06051 0.00972 -0.01868 -155.55976 -566.32309 -762.36181 0.02162 0.00000 0.00000 0.00000 - C 6.91984 2.39690 -0.34230 -0.02297 -0.05275 -0.00689 80.91066 -4.47513 603.70814 -0.01312 0.00000 0.00000 0.00000 - C 1.25553 2.35977 -0.50857 -0.05267 0.01523 0.00779 -210.54857 -119.86183 -310.20584 -0.00717 0.00000 0.00000 0.00000 - C 7.60524 3.59893 -0.41794 0.00647 0.01425 0.00460 -76.55892 -947.98751 451.54481 0.01013 0.00000 0.00000 0.00000 - C 0.51044 3.62430 -0.50693 0.00289 -0.04100 0.00326 -117.90280 179.19049 -188.40532 0.00326 0.00000 0.00000 0.00000 - C 1.63589 2.58836 10.13971 -0.01369 -0.00749 0.00829 237.48058 99.05076 -412.10375 -0.01005 0.00000 0.00000 0.00000 - C 4.40990 2.51325 10.50994 0.05559 0.05550 0.00758 1016.17596 -297.93445 598.88977 -0.00372 0.00000 0.00000 0.00000 - C 2.31776 3.83056 10.36533 0.00790 -0.02256 -0.02511 274.88349 260.66532 531.98798 -0.00065 0.00000 0.00000 0.00000 - C 3.74691 3.78406 10.50093 -0.02102 -0.00049 0.00088 -81.65855 713.15002 99.34838 -0.00690 0.00000 0.00000 0.00000 - C 2.69658 -0.13173 -0.31143 -0.05387 0.05320 -0.00125 -482.03658 -1055.11936 295.39948 -0.01083 0.00000 0.00000 0.00000 - C 5.49978 -0.11843 -0.20180 -0.03344 -0.00988 0.02132 339.61607 906.03293 -694.61540 -0.00848 0.00000 0.00000 0.00000 - C 3.34592 1.15913 -0.22234 0.00765 -0.04641 0.00156 784.11998 740.90760 624.37540 0.00113 0.00000 0.00000 0.00000 - C 4.77437 1.11074 -0.16283 -0.00603 -0.00046 -0.00567 -939.11228 420.94149 1348.74210 0.00011 0.00000 0.00000 0.00000 - C 5.89299 0.13325 10.53962 -0.01614 -0.02696 -0.02469 177.07405 -73.72098 1105.19083 -0.01580 0.00000 0.00000 0.00000 - C 0.18861 0.07808 10.11599 0.01171 0.01118 0.00193 531.62625 257.21791 -1265.92631 0.00016 0.00000 0.00000 0.00000 - C 6.58453 1.34531 10.33224 0.01274 -0.00288 0.01223 67.54840 -209.65578 430.37783 0.01225 0.00000 0.00000 0.00000 - C -0.50519 1.31239 10.12988 -0.01934 0.00538 -0.00071 -620.81788 444.26436 437.48348 -0.00443 0.00000 0.00000 0.00000 - C 2.61150 2.35324 -0.26141 0.04206 0.02267 -0.01041 -247.67140 -722.85221 -779.00969 0.00375 0.00000 0.00000 0.00000 - C 5.46106 2.33513 -0.18456 0.04696 0.00011 0.00665 -298.81328 800.26837 183.16706 0.01220 0.00000 0.00000 0.00000 - C 3.37909 3.60246 -0.19496 -0.01800 -0.04369 0.00957 53.63274 870.40831 -215.86799 0.01064 0.00000 0.00000 0.00000 - C 4.77810 3.53142 -0.03216 0.00781 0.05013 -0.03428 -794.59791 156.75908 -664.54045 -0.00421 0.00000 0.00000 0.00000 - C 5.88267 2.57316 10.47185 -0.02357 -0.01244 -0.01344 848.24398 -366.47962 -128.66566 -0.00150 0.00000 0.00000 0.00000 - C 0.18328 2.55214 10.02463 0.03450 -0.01483 0.02129 -373.19124 692.80946 667.92824 0.00295 0.00000 0.00000 0.00000 - C 6.58683 3.78744 10.35706 0.00695 0.01809 0.01416 462.29851 -384.72422 -229.88676 -0.00879 0.00000 0.00000 0.00000 - C -0.48488 3.75489 10.19041 -0.04441 0.02470 -0.00794 536.50302 51.05210 -808.35152 0.00825 0.00000 0.00000 0.00000 -32 -time= 401.000 (fs) Energy= -186.53019 (Hartree) Temperature= 454.331 (Given Temp.= 699.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.88414 -0.09006 -0.30413 0.02939 -0.00625 -0.02063 -99.78546 -6.17734 -450.59390 0.00734 0.00000 0.00000 0.00000 - C 1.20564 -0.11211 -0.45139 0.04288 0.02347 -0.00555 263.50744 -1086.62924 562.91620 0.00024 0.00000 0.00000 0.00000 - C 7.61380 1.11955 -0.49898 -0.01784 0.02799 0.01942 -634.34118 476.37074 -598.10587 -0.00739 0.00000 0.00000 0.00000 - C 0.50133 1.13062 -0.56434 0.02246 -0.00198 0.01155 -370.32419 -626.66345 -741.17855 -0.00107 0.00000 0.00000 0.00000 - C 1.61762 0.12054 10.16835 -0.00690 -0.00348 0.01051 134.33909 -844.68566 542.96334 0.01330 0.00000 0.00000 0.00000 - C 4.42871 0.12078 10.55638 0.05081 -0.04476 0.00445 617.96816 573.95354 -945.06338 0.00821 0.00000 0.00000 0.00000 - C 2.31261 1.33711 10.24607 0.01914 0.01509 0.00723 -325.42366 -300.81523 838.31954 -0.00740 0.00000 0.00000 0.00000 - C 3.75123 1.30380 10.50147 -0.05175 0.02336 -0.01541 -402.29768 -519.39980 -829.84317 0.02192 0.00000 0.00000 0.00000 - C 6.91969 2.39469 -0.33662 -0.02680 -0.05099 -0.00810 -14.44363 -221.16527 567.94990 -0.01033 0.00000 0.00000 0.00000 - C 1.25129 2.35922 -0.51132 -0.04953 0.00935 0.00706 -424.38850 -55.77183 -274.43392 -0.00791 0.00000 0.00000 0.00000 - C 7.60475 3.59015 -0.41329 0.00662 0.02513 0.00284 -49.03486 -877.76944 464.84050 0.00871 0.00000 0.00000 0.00000 - C 0.50939 3.62438 -0.50866 0.00061 -0.04906 0.00427 -104.58241 8.54472 -172.75836 0.00635 0.00000 0.00000 0.00000 - C 1.63768 2.58903 10.13598 -0.01476 -0.00901 0.01179 178.31569 67.07522 -373.02447 -0.01422 0.00000 0.00000 0.00000 - C 4.42223 2.51259 10.51616 0.04063 0.05452 0.00483 1232.13463 -66.18679 622.65097 -0.00992 0.00000 0.00000 0.00000 - C 2.32080 3.83220 10.36956 0.00675 -0.02835 -0.02619 303.97789 164.79315 422.24217 0.00232 0.00000 0.00000 0.00000 - C 3.74524 3.79108 10.50195 -0.01038 -0.00830 0.00144 -167.02801 702.42696 101.68818 -0.00913 0.00000 0.00000 0.00000 - C 2.68961 -0.13996 -0.30856 -0.04764 0.06636 -0.00064 -697.49449 -823.54929 286.59356 -0.01239 0.00000 0.00000 0.00000 - C 5.50176 -0.10989 -0.20778 -0.03999 -0.01471 0.02387 198.04223 854.34306 -598.56055 -0.00992 0.00000 0.00000 0.00000 - C 3.35398 1.16454 -0.21611 -0.00915 -0.05569 -0.00041 805.96135 541.12452 623.09386 0.00165 0.00000 0.00000 0.00000 - C 4.76485 1.11488 -0.14975 0.01011 0.00282 -0.00910 -952.38268 413.90071 1308.87164 0.00238 0.00000 0.00000 0.00000 - C 5.89408 0.13141 10.54952 -0.01273 -0.02759 -0.02892 108.57438 -183.58629 990.11444 -0.01885 0.00000 0.00000 0.00000 - C 0.19435 0.08108 10.10357 0.00452 0.01101 0.00552 573.22441 300.04109 -1242.53494 -0.00332 0.00000 0.00000 0.00000 - C 6.58572 1.34313 10.33700 0.01264 -0.00499 0.01216 119.08699 -218.91346 475.31676 0.01628 0.00000 0.00000 0.00000 - C -0.51212 1.31700 10.13417 -0.00835 0.00170 -0.00258 -692.66502 460.93090 429.13938 -0.00711 0.00000 0.00000 0.00000 - C 2.61078 2.34703 -0.26953 0.04178 0.03078 -0.00795 -71.79460 -620.80932 -812.30092 0.00170 0.00000 0.00000 0.00000 - C 5.46004 2.34304 -0.18248 0.04200 -0.00545 0.00759 -102.18381 790.92462 208.17675 0.00875 0.00000 0.00000 0.00000 - C 3.37888 3.60926 -0.19670 -0.02290 -0.05585 0.00849 -20.98320 680.22183 -173.94544 0.01471 0.00000 0.00000 0.00000 - C 4.77058 3.53503 -0.04013 0.01826 0.05392 -0.03263 -752.76063 360.84763 -797.31944 -0.00281 0.00000 0.00000 0.00000 - C 5.89008 2.56903 10.47002 -0.02667 -0.00877 -0.01156 741.01539 -413.08110 -182.36172 0.00215 0.00000 0.00000 0.00000 - C 0.18101 2.55837 10.03210 0.03832 -0.02250 0.01810 -226.84756 623.38426 747.18863 0.00507 0.00000 0.00000 0.00000 - C 6.59169 3.78438 10.35537 0.00518 0.02111 0.01499 485.18715 -305.63296 -168.93710 -0.01135 0.00000 0.00000 0.00000 - C -0.48140 3.75641 10.18210 -0.04680 0.03086 -0.00603 347.42679 151.95348 -831.10412 0.01203 0.00000 0.00000 0.00000 -32 -time= 402.000 (fs) Energy= -186.53032 (Hartree) Temperature= 443.216 (Given Temp.= 699.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.88436 -0.09037 -0.30944 0.02722 -0.00671 -0.01955 22.13502 -31.80711 -531.02644 0.00554 0.00000 0.00000 0.00000 - C 1.21001 -0.12190 -0.44605 0.03535 0.03280 -0.00820 437.30920 -979.25738 534.43358 0.00111 0.00000 0.00000 0.00000 - C 7.60679 1.12541 -0.50410 -0.01018 0.01741 0.01989 -701.41028 586.81180 -512.34104 -0.00552 0.00000 0.00000 0.00000 - C 0.49858 1.12434 -0.57120 0.02240 0.00129 0.01376 -274.22801 -628.56021 -686.35150 -0.00555 0.00000 0.00000 0.00000 - C 1.61867 0.11204 10.17415 -0.00724 0.00680 0.00839 104.64359 -850.59717 580.74208 0.01581 0.00000 0.00000 0.00000 - C 4.43692 0.12462 10.54721 0.04121 -0.04781 0.00704 820.87144 384.15463 -917.42388 0.01212 0.00000 0.00000 0.00000 - C 2.31018 1.33475 10.25466 0.01829 0.01450 0.00377 -243.44953 -235.69874 859.67451 -0.00711 0.00000 0.00000 0.00000 - C 3.74512 1.29962 10.49262 -0.03828 0.03452 -0.01152 -611.19692 -418.10660 -885.04494 0.02071 0.00000 0.00000 0.00000 - C 6.91845 2.39040 -0.33133 -0.02886 -0.04554 -0.00904 -124.52752 -428.70715 528.92646 -0.00707 0.00000 0.00000 0.00000 - C 1.24505 2.35905 -0.51374 -0.04252 0.00300 0.00664 -623.94601 -16.70830 -242.71372 -0.00819 0.00000 0.00000 0.00000 - C 7.60453 3.58250 -0.40857 0.00629 0.03319 0.00093 -21.30935 -765.61291 471.86249 0.00682 0.00000 0.00000 0.00000 - C 0.50838 3.62245 -0.51019 -0.00134 -0.05356 0.00527 -101.00210 -193.35258 -153.51919 0.00909 0.00000 0.00000 0.00000 - C 1.63884 2.58933 10.13277 -0.01498 -0.01038 0.01518 115.84099 29.36329 -320.87009 -0.01753 0.00000 0.00000 0.00000 - C 4.43610 2.51417 10.52252 0.02332 0.05019 0.00177 1387.04450 158.79779 636.27236 -0.01521 0.00000 0.00000 0.00000 - C 2.32408 3.83267 10.37266 0.00483 -0.03289 -0.02693 328.73727 46.55422 310.27041 0.00490 0.00000 0.00000 0.00000 - C 3.74316 3.79769 10.50302 0.00122 -0.01495 0.00192 -208.05991 661.32727 106.54373 -0.01043 0.00000 0.00000 0.00000 - C 2.68074 -0.14538 -0.30575 -0.03892 0.07345 0.00030 -886.53462 -542.31825 281.07730 -0.01327 0.00000 0.00000 0.00000 - C 5.50207 -0.10203 -0.21273 -0.04323 -0.01814 0.02555 31.58329 785.38682 -494.48029 -0.01090 0.00000 0.00000 0.00000 - C 3.36158 1.16761 -0.20996 -0.02604 -0.06036 -0.00244 760.33155 306.67810 615.18673 0.00291 0.00000 0.00000 0.00000 - C 4.75584 1.11909 -0.13716 0.02652 0.00549 -0.01208 -901.33212 421.44200 1258.38706 0.00452 0.00000 0.00000 0.00000 - C 5.89463 0.12846 10.55814 -0.00814 -0.02687 -0.03257 55.12809 -295.21304 861.24487 -0.02093 0.00000 0.00000 0.00000 - C 0.20021 0.08451 10.09149 -0.00311 0.01027 0.00909 586.15009 342.37884 -1207.53009 -0.00640 0.00000 0.00000 0.00000 - C 6.58742 1.34075 10.34220 0.01111 -0.00711 0.01194 169.90119 -237.22556 520.56068 0.01949 0.00000 0.00000 0.00000 - C -0.51932 1.32164 10.13831 0.00349 -0.00168 -0.00433 -720.14176 463.36474 414.19752 -0.00920 0.00000 0.00000 0.00000 - C 2.61179 2.34215 -0.27790 0.03848 0.03626 -0.00573 100.81717 -487.99576 -837.00276 -0.00082 0.00000 0.00000 0.00000 - C 5.46075 2.35065 -0.18011 0.03479 -0.00984 0.00843 71.64335 760.68014 237.29784 0.00500 0.00000 0.00000 0.00000 - C 3.37773 3.61370 -0.19807 -0.02729 -0.06306 0.00691 -114.97776 443.73376 -137.36008 0.01776 0.00000 0.00000 0.00000 - C 4.76387 3.54082 -0.04937 0.02755 0.05420 -0.03053 -670.15571 579.12285 -923.70095 -0.00143 0.00000 0.00000 0.00000 - C 5.89632 2.56458 10.46774 -0.02756 -0.00425 -0.00959 623.94384 -445.01326 -228.14818 0.00547 0.00000 0.00000 0.00000 - C 0.18034 2.56362 10.04025 0.03917 -0.02767 0.01504 -66.92606 524.64313 814.19554 0.00652 0.00000 0.00000 0.00000 - C 6.59670 3.78223 10.35431 0.00256 0.02246 0.01544 501.67953 -215.71986 -105.63552 -0.01321 0.00000 0.00000 0.00000 - C -0.47989 3.75919 10.17362 -0.04621 0.03472 -0.00436 151.43752 277.45449 -847.72451 0.01499 0.00000 0.00000 0.00000 -32 -time= 403.000 (fs) Energy= -186.53144 (Hartree) Temperature= 440.805 (Given Temp.= 698.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.88570 -0.09097 -0.31552 0.02263 -0.00662 -0.01791 134.08649 -59.17640 -607.62291 0.00345 0.00000 0.00000 0.00000 - C 1.21581 -0.13027 -0.44108 0.02492 0.03938 -0.01084 579.64985 -836.75655 496.59137 0.00181 0.00000 0.00000 0.00000 - C 7.59941 1.13196 -0.50837 -0.00157 0.00525 0.01991 -738.06488 654.15891 -426.60255 -0.00337 0.00000 0.00000 0.00000 - C 0.49678 1.11815 -0.57745 0.02093 0.00478 0.01585 -179.91107 -618.51695 -624.57538 -0.00969 0.00000 0.00000 0.00000 - C 1.61941 0.10387 10.18026 -0.00684 0.01622 0.00631 74.04968 -816.16279 610.87588 0.01741 0.00000 0.00000 0.00000 - C 4.44677 0.12646 10.53839 0.02783 -0.04666 0.00911 984.45827 184.38345 -881.59323 0.01511 0.00000 0.00000 0.00000 - C 2.30851 1.33301 10.26335 0.01620 0.01300 0.00031 -166.27236 -174.17175 868.71395 -0.00617 0.00000 0.00000 0.00000 - C 3.73748 1.29689 10.48336 -0.02102 0.04195 -0.00709 -764.25450 -272.74507 -925.88835 0.01818 0.00000 0.00000 0.00000 - C 6.91602 2.38427 -0.32646 -0.02908 -0.03648 -0.00972 -242.46571 -613.03478 487.67938 -0.00351 0.00000 0.00000 0.00000 - C 1.23711 2.35901 -0.51588 -0.03243 -0.00363 0.00646 -794.37560 -4.20569 -213.57712 -0.00784 0.00000 0.00000 0.00000 - C 7.60458 3.57626 -0.40385 0.00529 0.03805 -0.00104 4.78636 -623.11855 472.08641 0.00450 0.00000 0.00000 0.00000 - C 0.50732 3.61833 -0.51150 -0.00262 -0.05388 0.00629 -105.73543 -412.47396 -130.70870 0.01127 0.00000 0.00000 0.00000 - C 1.63937 2.58919 10.13021 -0.01446 -0.01150 0.01833 53.26944 -13.56660 -255.99616 -0.01979 0.00000 0.00000 0.00000 - C 4.45082 2.51782 10.52891 0.00479 0.04362 -0.00151 1472.69845 364.38346 638.72192 -0.01928 0.00000 0.00000 0.00000 - C 2.32754 3.83178 10.37463 0.00229 -0.03578 -0.02733 346.18852 -89.21806 196.97522 0.00688 0.00000 0.00000 0.00000 - C 3.74114 3.80364 10.50415 0.01291 -0.02033 0.00229 -201.45055 594.81585 113.59117 -0.01079 0.00000 0.00000 0.00000 - C 2.67034 -0.14774 -0.30295 -0.02739 0.07437 0.00156 -1040.18022 -235.69233 280.14628 -0.01329 0.00000 0.00000 0.00000 - C 5.50060 -0.09499 -0.21658 -0.04290 -0.02021 0.02638 -146.71379 704.79820 -385.56158 -0.01138 0.00000 0.00000 0.00000 - C 3.36806 1.16817 -0.20395 -0.04193 -0.06076 -0.00451 647.37441 55.77623 600.47682 0.00452 0.00000 0.00000 0.00000 - C 4.74798 1.12350 -0.12517 0.04166 0.00729 -0.01463 -785.31703 440.91372 1199.14970 0.00648 0.00000 0.00000 0.00000 - C 5.89484 0.12442 10.56534 -0.00265 -0.02492 -0.03558 21.19583 -403.63990 720.55786 -0.02193 0.00000 0.00000 0.00000 - C 0.20590 0.08833 10.07988 -0.01075 0.00907 0.01259 568.94633 382.13284 -1161.09723 -0.00888 0.00000 0.00000 0.00000 - C 6.58956 1.33811 10.34786 0.00841 -0.00899 0.01157 214.40211 -264.71163 565.76579 0.02171 0.00000 0.00000 0.00000 - C -0.52633 1.32617 10.14224 0.01551 -0.00460 -0.00586 -700.36462 452.99811 393.21195 -0.01056 0.00000 0.00000 0.00000 - C 2.61438 2.33880 -0.28645 0.03284 0.03909 -0.00364 258.56934 -334.92742 -854.36207 -0.00352 0.00000 0.00000 0.00000 - C 5.46290 2.35779 -0.17741 0.02596 -0.01286 0.00909 214.43326 714.47362 270.19663 0.00130 0.00000 0.00000 0.00000 - C 3.37546 3.61550 -0.19915 -0.03092 -0.06493 0.00501 -226.51857 180.70412 -107.93961 0.01943 0.00000 0.00000 0.00000 - C 4.75836 3.54880 -0.05979 0.03488 0.05116 -0.02797 -551.63806 798.05595 -1042.55862 -0.00017 0.00000 0.00000 0.00000 - C 5.90138 2.55999 10.46508 -0.02626 0.00075 -0.00754 505.73961 -459.15205 -265.97141 0.00821 0.00000 0.00000 0.00000 - C 0.18129 2.56769 10.04895 0.03695 -0.02965 0.01209 94.94030 406.78505 869.98777 0.00717 0.00000 0.00000 0.00000 - C 6.60179 3.78101 10.35390 -0.00072 0.02216 0.01548 508.49232 -121.54533 -41.29498 -0.01427 0.00000 0.00000 0.00000 - C -0.48029 3.76337 10.16503 -0.04253 0.03558 -0.00290 -40.01818 418.43629 -859.37822 0.01700 0.00000 0.00000 0.00000 -32 -time= 404.000 (fs) Energy= -186.53320 (Hartree) Temperature= 446.223 (Given Temp.= 698.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.88797 -0.09183 -0.32230 0.01613 -0.00603 -0.01574 226.75107 -86.15924 -678.49968 0.00116 0.00000 0.00000 0.00000 - C 1.22260 -0.13697 -0.43659 0.01165 0.04287 -0.01346 679.52098 -670.11218 449.30137 0.00241 0.00000 0.00000 0.00000 - C 7.59200 1.13868 -0.51179 0.00743 -0.00789 0.01946 -740.80365 672.53023 -342.39414 -0.00103 0.00000 0.00000 0.00000 - C 0.49586 1.11219 -0.58301 0.01829 0.00831 0.01771 -92.68975 -595.67892 -556.14601 -0.01338 0.00000 0.00000 0.00000 - C 1.61986 0.09642 10.18660 -0.00570 0.02401 0.00436 45.46748 -745.15481 633.75282 0.01800 0.00000 0.00000 0.00000 - C 4.45771 0.12637 10.53000 0.01165 -0.04193 0.01067 1094.28726 -8.98257 -839.62894 0.01713 0.00000 0.00000 0.00000 - C 2.30753 1.33181 10.27201 0.01320 0.01078 -0.00307 -98.60546 -119.65436 865.54569 -0.00463 0.00000 0.00000 0.00000 - C 3.72901 1.29591 10.47386 -0.00137 0.04527 -0.00232 -847.08268 -98.36884 -950.52385 0.01455 0.00000 0.00000 0.00000 - C 6.91241 2.37667 -0.32201 -0.02741 -0.02433 -0.01014 -361.16226 -760.36104 445.07118 0.00019 0.00000 0.00000 0.00000 - C 1.22786 2.35882 -0.51774 -0.02025 -0.01025 0.00636 -924.11776 -19.13334 -185.91788 -0.00673 0.00000 0.00000 0.00000 - C 7.60485 3.57163 -0.39919 0.00351 0.03958 -0.00299 26.59635 -463.04132 465.35679 0.00182 0.00000 0.00000 0.00000 - C 0.50616 3.61200 -0.51254 -0.00310 -0.04991 0.00732 -116.00590 -632.59680 -104.17400 0.01278 0.00000 0.00000 0.00000 - C 1.63930 2.58858 10.12842 -0.01328 -0.01233 0.02118 -6.61940 -60.91321 -179.18531 -0.02086 0.00000 0.00000 0.00000 - C 4.46567 2.52324 10.53520 -0.01382 0.03581 -0.00490 1485.01467 542.44902 629.21069 -0.02201 0.00000 0.00000 0.00000 - C 2.33108 3.82941 10.37546 -0.00066 -0.03663 -0.02742 353.91662 -236.33288 83.20401 0.00807 0.00000 0.00000 0.00000 - C 3.73967 3.80872 10.50538 0.02380 -0.02446 0.00250 -147.17066 507.99734 122.40186 -0.01023 0.00000 0.00000 0.00000 - C 2.65886 -0.14702 -0.30010 -0.01316 0.06972 0.00305 -1147.89010 72.21331 285.08637 -0.01228 0.00000 0.00000 0.00000 - C 5.49738 -0.08881 -0.21933 -0.03911 -0.02096 0.02632 -322.87132 617.89364 -274.87887 -0.01123 0.00000 0.00000 0.00000 - C 3.37277 1.16622 -0.19816 -0.05518 -0.05736 -0.00648 471.20100 -195.09015 578.76157 0.00597 0.00000 0.00000 0.00000 - C 4.74189 1.12819 -0.11384 0.05371 0.00819 -0.01677 -609.51453 468.77184 1132.70206 0.00803 0.00000 0.00000 0.00000 - C 5.89494 0.11938 10.57104 0.00338 -0.02188 -0.03779 10.15606 -504.37073 570.09824 -0.02183 0.00000 0.00000 0.00000 - C 0.21111 0.09251 10.06885 -0.01778 0.00749 0.01593 521.76002 417.62214 -1103.41134 -0.01062 0.00000 0.00000 0.00000 - C 6.59204 1.33510 10.35397 0.00488 -0.01021 0.01096 247.99752 -300.43236 610.53942 0.02287 0.00000 0.00000 0.00000 - C -0.53265 1.33048 10.14591 0.02694 -0.00702 -0.00714 -632.87088 431.75364 366.97837 -0.01113 0.00000 0.00000 0.00000 - C 2.61830 2.33708 -0.29510 0.02551 0.03915 -0.00164 392.71249 -172.01191 -865.14564 -0.00608 0.00000 0.00000 0.00000 - C 5.46610 2.36437 -0.17434 0.01612 -0.01450 0.00941 320.42569 657.82699 306.25808 -0.00197 0.00000 0.00000 0.00000 - C 3.37193 3.61462 -0.20002 -0.03318 -0.06167 0.00292 -352.88188 -87.95859 -86.81173 0.01951 0.00000 0.00000 0.00000 - C 4.75431 3.55885 -0.07132 0.03932 0.04505 -0.02500 -405.00384 1005.01107 -1152.72342 0.00084 0.00000 0.00000 0.00000 - C 5.90532 2.55545 10.46212 -0.02303 0.00578 -0.00547 394.88338 -453.70903 -295.78964 0.01021 0.00000 0.00000 0.00000 - C 0.18376 2.57051 10.05810 0.03188 -0.02832 0.00922 246.85883 282.44598 915.36608 0.00698 0.00000 0.00000 0.00000 - C 6.60682 3.78071 10.35412 -0.00445 0.02036 0.01515 502.96103 -29.51496 22.69301 -0.01447 0.00000 0.00000 0.00000 - C -0.48244 3.76900 10.15636 -0.03599 0.03320 -0.00159 -215.22038 563.06205 -867.09713 0.01798 0.00000 0.00000 0.00000 -32 -time= 405.000 (fs) Energy= -186.53495 (Hartree) Temperature= 455.995 (Given Temp.= 698.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89090 -0.09294 -0.32972 0.00844 -0.00500 -0.01312 292.75374 -110.80101 -741.77151 -0.00122 0.00000 0.00000 0.00000 - C 1.22986 -0.14188 -0.43266 -0.00397 0.04341 -0.01604 725.83362 -491.33426 392.47072 0.00295 0.00000 0.00000 0.00000 - C 7.58492 1.14506 -0.51440 0.01621 -0.02123 0.01861 -708.17745 638.19443 -261.22125 0.00134 0.00000 0.00000 0.00000 - C 0.49569 1.10660 -0.58783 0.01481 0.01166 0.01931 -16.90132 -559.76754 -481.62629 -0.01657 0.00000 0.00000 0.00000 - C 1.62008 0.08998 10.19310 -0.00399 0.02966 0.00254 21.81083 -644.03609 650.03069 0.01762 0.00000 0.00000 0.00000 - C 4.46910 0.12455 10.52206 -0.00584 -0.03452 0.01175 1139.53102 -182.07821 -793.43631 0.01817 0.00000 0.00000 0.00000 - C 2.30709 1.33106 10.28051 0.00965 0.00821 -0.00623 -43.84057 -74.81037 850.52999 -0.00259 0.00000 0.00000 0.00000 - C 3.72050 1.29679 10.46428 0.01902 0.04494 0.00262 -850.50277 88.83367 -957.68778 0.01011 0.00000 0.00000 0.00000 - C 6.90768 2.36808 -0.31799 -0.02399 -0.01002 -0.01032 -473.37834 -858.80227 401.94657 0.00387 0.00000 0.00000 0.00000 - C 1.21781 2.35820 -0.51933 -0.00691 -0.01657 0.00626 -1005.27140 -61.38121 -159.26172 -0.00487 0.00000 0.00000 0.00000 - C 7.60526 3.56865 -0.39468 0.00110 0.03809 -0.00490 41.03616 -298.38495 451.71511 -0.00105 0.00000 0.00000 0.00000 - C 0.50488 3.60363 -0.51328 -0.00285 -0.04191 0.00838 -128.49690 -836.98810 -73.75503 0.01357 0.00000 0.00000 0.00000 - C 1.63869 2.58746 10.12750 -0.01153 -0.01286 0.02363 -61.44140 -111.66388 -91.34069 -0.02067 0.00000 0.00000 0.00000 - C 4.47991 2.53013 10.54128 -0.03130 0.02741 -0.00827 1424.03713 688.88204 607.24799 -0.02338 0.00000 0.00000 0.00000 - C 2.33459 3.82555 10.37516 -0.00371 -0.03528 -0.02718 350.27993 -386.95370 -30.32898 0.00836 0.00000 0.00000 0.00000 - C 3.73919 3.81278 10.50670 0.03296 -0.02739 0.00247 -48.49504 405.68648 132.31689 -0.00888 0.00000 0.00000 0.00000 - C 2.64687 -0.14342 -0.29713 0.00298 0.06050 0.00468 -1199.19121 359.89503 296.86078 -0.01015 0.00000 0.00000 0.00000 - C 5.49254 -0.08351 -0.22099 -0.03224 -0.02034 0.02540 -483.49865 529.73435 -165.54881 -0.01033 0.00000 0.00000 0.00000 - C 3.37519 1.16190 -0.19266 -0.06411 -0.05067 -0.00827 242.12141 -431.40687 550.42088 0.00682 0.00000 0.00000 0.00000 - C 4.73803 1.13320 -0.10324 0.06093 0.00812 -0.01860 -386.12572 501.36819 1060.38054 0.00889 0.00000 0.00000 0.00000 - C 5.89518 0.11345 10.57517 0.00945 -0.01784 -0.03925 24.08367 -593.36816 412.47274 -0.02066 0.00000 0.00000 0.00000 - C 0.21558 0.09698 10.05850 -0.02373 0.00567 0.01908 446.98278 447.48121 -1034.81428 -0.01157 0.00000 0.00000 0.00000 - C 6.59472 1.33168 10.36051 0.00105 -0.01062 0.01006 267.51297 -341.79953 654.09956 0.02293 0.00000 0.00000 0.00000 - C -0.53785 1.33450 10.14928 0.03701 -0.00883 -0.00809 -519.94840 401.65218 336.44284 -0.01095 0.00000 0.00000 0.00000 - C 2.62327 2.33698 -0.30380 0.01704 0.03644 0.00039 497.00531 -9.89400 -869.71004 -0.00821 0.00000 0.00000 0.00000 - C 5.46996 2.37033 -0.17090 0.00592 -0.01483 0.00932 386.16988 596.25021 344.22747 -0.00456 0.00000 0.00000 0.00000 - C 3.36704 3.61120 -0.20076 -0.03325 -0.05384 0.00086 -488.92415 -342.34666 -74.60850 0.01804 0.00000 0.00000 0.00000 - C 4.75189 3.57073 -0.08385 0.04021 0.03614 -0.02157 -241.57192 1188.37355 -1252.98782 0.00148 0.00000 0.00000 0.00000 - C 5.90831 2.55116 10.45895 -0.01825 0.01036 -0.00334 298.74478 -428.65554 -317.66125 0.01136 0.00000 0.00000 0.00000 - C 0.18754 2.57216 10.06761 0.02438 -0.02409 0.00641 377.83853 164.79025 950.96553 0.00600 0.00000 0.00000 0.00000 - C 6.61165 3.78126 10.35498 -0.00839 0.01722 0.01441 483.26380 54.65044 85.10584 -0.01380 0.00000 0.00000 0.00000 - C -0.48607 3.77599 10.14764 -0.02705 0.02791 -0.00034 -363.24031 698.68034 -871.47388 0.01796 0.00000 0.00000 0.00000 -32 -time= 406.000 (fs) Energy= -186.53601 (Hartree) Temperature= 465.517 (Given Temp.= 697.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89417 -0.09425 -0.33768 0.00032 -0.00366 -0.01016 327.54561 -131.44118 -795.87362 -0.00353 0.00000 0.00000 0.00000 - C 1.23695 -0.14500 -0.42940 -0.02103 0.04136 -0.01848 709.19402 -311.71105 325.94682 0.00343 0.00000 0.00000 0.00000 - C 7.57851 1.15056 -0.51624 0.02421 -0.03382 0.01748 -640.94341 550.23534 -184.29249 0.00353 0.00000 0.00000 0.00000 - C 0.49613 1.10148 -0.59184 0.01078 0.01453 0.02063 44.32987 -511.36536 -401.72255 -0.01921 0.00000 0.00000 0.00000 - C 1.62014 0.08477 10.19970 -0.00183 0.03287 0.00077 5.31523 -521.21736 660.25173 0.01634 0.00000 0.00000 0.00000 - C 4.48025 0.12131 10.51462 -0.02300 -0.02549 0.01243 1115.03510 -324.70674 -744.71163 0.01829 0.00000 0.00000 0.00000 - C 2.30705 1.33065 10.28875 0.00607 0.00542 -0.00906 -3.95460 -40.83194 824.41659 -0.00024 0.00000 0.00000 0.00000 - C 3.71278 1.29954 10.45482 0.03833 0.04176 0.00744 -771.62943 274.60901 -946.66296 0.00514 0.00000 0.00000 0.00000 - C 6.90195 2.35908 -0.31440 -0.01892 0.00516 -0.01034 -572.42308 -899.95454 359.09101 0.00738 0.00000 0.00000 0.00000 - C 1.20748 2.35690 -0.52067 0.00664 -0.02225 0.00608 -1033.54458 -129.83056 -133.42783 -0.00241 0.00000 0.00000 0.00000 - C 7.60571 3.56724 -0.39036 -0.00173 0.03405 -0.00677 45.57082 -140.83823 431.23011 -0.00393 0.00000 0.00000 0.00000 - C 0.50348 3.59353 -0.51367 -0.00216 -0.03061 0.00939 -140.22525 -1009.99660 -39.16646 0.01371 0.00000 0.00000 0.00000 - C 1.63760 2.58582 10.12756 -0.00926 -0.01304 0.02563 -109.07811 -164.77257 6.26659 -0.01922 0.00000 0.00000 0.00000 - C 4.49286 2.53815 10.54700 -0.04659 0.01883 -0.01148 1294.20013 801.99224 572.77767 -0.02345 0.00000 0.00000 0.00000 - C 2.33793 3.82022 10.37373 -0.00647 -0.03163 -0.02652 334.83340 -532.65065 -142.77982 0.00770 0.00000 0.00000 0.00000 - C 3.74006 3.81570 10.50812 0.03950 -0.02915 0.00212 87.77681 292.33235 142.39406 -0.00688 0.00000 0.00000 0.00000 - C 2.63501 -0.13732 -0.29397 0.01978 0.04796 0.00627 -1186.51134 609.90129 316.03925 -0.00695 0.00000 0.00000 0.00000 - C 5.48637 -0.07906 -0.22159 -0.02284 -0.01828 0.02369 -616.63897 445.52448 -60.56524 -0.00857 0.00000 0.00000 0.00000 - C 3.37496 1.15549 -0.18750 -0.06730 -0.04119 -0.00974 -22.97383 -640.72646 515.99603 0.00677 0.00000 0.00000 0.00000 - C 4.73669 1.13855 -0.09341 0.06211 0.00719 -0.02016 -134.14194 534.80949 983.10047 0.00881 0.00000 0.00000 0.00000 - C 5.89582 0.10678 10.57767 0.01489 -0.01296 -0.03984 63.11971 -666.92572 249.99355 -0.01852 0.00000 0.00000 0.00000 - C 0.21907 0.10169 10.04894 -0.02815 0.00373 0.02192 348.73793 470.79437 -955.72804 -0.01174 0.00000 0.00000 0.00000 - C 6.59744 1.32783 10.36746 -0.00255 -0.01003 0.00879 271.78180 -385.60666 695.42151 0.02193 0.00000 0.00000 0.00000 - C -0.54152 1.33815 10.15231 0.04494 -0.01011 -0.00860 -366.81226 365.03267 302.81327 -0.01012 0.00000 0.00000 0.00000 - C 2.62895 2.33839 -0.31247 0.00782 0.03095 0.00245 567.27605 140.77481 -867.93038 -0.00969 0.00000 0.00000 0.00000 - C 5.47407 2.37568 -0.16708 -0.00409 -0.01398 0.00878 410.51868 534.78525 382.57670 -0.00632 0.00000 0.00000 0.00000 - C 3.36078 3.60555 -0.20147 -0.03041 -0.04222 -0.00107 -626.23956 -564.81883 -71.10532 0.01525 0.00000 0.00000 0.00000 - C 4.75114 3.58411 -0.09727 0.03725 0.02474 -0.01771 -75.26006 1337.42748 -1341.87322 0.00172 0.00000 0.00000 0.00000 - C 5.91054 2.54731 10.45563 -0.01257 0.01418 -0.00120 223.19592 -385.68421 -331.45164 0.01164 0.00000 0.00000 0.00000 - C 0.19232 2.57281 10.07738 0.01516 -0.01766 0.00355 478.48967 65.16269 977.11246 0.00440 0.00000 0.00000 0.00000 - C 6.61613 3.78252 10.35642 -0.01210 0.01297 0.01326 448.42820 125.82015 144.56803 -0.01231 0.00000 0.00000 0.00000 - C -0.49082 3.78413 10.13892 -0.01652 0.02034 0.00102 -474.97255 813.87704 -872.70463 0.01704 0.00000 0.00000 0.00000 -32 -time= 407.000 (fs) Energy= -186.53588 (Hartree) Temperature= 470.697 (Given Temp.= 697.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89747 -0.09572 -0.34607 -0.00753 -0.00216 -0.00692 329.47915 -146.85211 -839.55365 -0.00560 0.00000 0.00000 0.00000 - C 1.24319 -0.14641 -0.42690 -0.03797 0.03724 -0.02063 623.50682 -141.12322 250.03457 0.00377 0.00000 0.00000 0.00000 - C 7.57309 1.15468 -0.51737 0.03075 -0.04443 0.01619 -542.04152 411.36932 -112.37498 0.00528 0.00000 0.00000 0.00000 - C 0.49702 1.09696 -0.59502 0.00635 0.01662 0.02163 88.97396 -452.22818 -317.21686 -0.02111 0.00000 0.00000 0.00000 - C 1.62011 0.08091 10.20635 0.00050 0.03354 -0.00097 -2.26879 -386.20575 664.64674 0.01431 0.00000 0.00000 0.00000 - C 4.49047 0.11700 10.50767 -0.03814 -0.01581 0.01286 1021.99258 -430.84473 -694.79383 0.01751 0.00000 0.00000 0.00000 - C 2.30726 1.33047 10.29664 0.00307 0.00262 -0.01146 21.11200 -18.47767 788.47036 0.00222 0.00000 0.00000 0.00000 - C 3.70664 1.30402 10.44564 0.05482 0.03657 0.01190 -614.53499 447.97487 -917.79664 -0.00008 0.00000 0.00000 0.00000 - C 6.89544 2.35028 -0.31123 -0.01236 0.01973 -0.01030 -651.89295 -880.36832 316.92539 0.01047 0.00000 0.00000 0.00000 - C 1.19740 2.35468 -0.52175 0.01966 -0.02685 0.00587 -1008.10218 -222.17326 -108.58245 0.00041 0.00000 0.00000 0.00000 - C 7.60610 3.56724 -0.38632 -0.00475 0.02814 -0.00854 38.46309 -0.18177 403.97514 -0.00660 0.00000 0.00000 0.00000 - C 0.50198 3.58214 -0.51368 -0.00136 -0.01700 0.01030 -149.48862 -1138.66007 -0.44650 0.01331 0.00000 0.00000 0.00000 - C 1.63612 2.58363 10.12869 -0.00656 -0.01282 0.02709 -147.66254 -219.06418 112.25526 -0.01657 0.00000 0.00000 0.00000 - C 4.50389 2.54697 10.55227 -0.05867 0.01027 -0.01444 1103.89024 881.50691 526.31131 -0.02231 0.00000 0.00000 0.00000 - C 2.34102 3.81357 10.37120 -0.00852 -0.02594 -0.02543 308.69200 -664.58471 -252.87318 0.00613 0.00000 0.00000 0.00000 - C 3.74258 3.81742 10.50964 0.04268 -0.02978 0.00145 251.36819 172.29193 151.37522 -0.00439 0.00000 0.00000 0.00000 - C 2.62394 -0.12923 -0.29055 0.03544 0.03315 0.00757 -1107.01925 809.60237 342.52746 -0.00288 0.00000 0.00000 0.00000 - C 5.47925 -0.07535 -0.22122 -0.01160 -0.01476 0.02130 -712.40107 370.73003 37.29908 -0.00593 0.00000 0.00000 0.00000 - C 3.37195 1.14737 -0.18273 -0.06413 -0.02933 -0.01078 -301.57420 -812.43454 476.63446 0.00576 0.00000 0.00000 0.00000 - C 4.73791 1.14421 -0.08439 0.05692 0.00537 -0.02152 122.60279 565.63045 901.48941 0.00762 0.00000 0.00000 0.00000 - C 5.89706 0.09956 10.57852 0.01898 -0.00733 -0.03966 124.84744 -721.85868 85.52192 -0.01554 0.00000 0.00000 0.00000 - C 0.22140 0.10656 10.04027 -0.03071 0.00175 0.02446 232.86594 487.16257 -866.93976 -0.01117 0.00000 0.00000 0.00000 - C 6.60005 1.32355 10.37479 -0.00534 -0.00834 0.00703 261.74167 -427.85949 733.07854 0.01996 0.00000 0.00000 0.00000 - C -0.54334 1.34139 10.15498 0.05008 -0.01086 -0.00862 -181.57814 323.90288 267.73202 -0.00879 0.00000 0.00000 0.00000 - C 2.63495 2.34108 -0.32107 -0.00191 0.02280 0.00451 600.71826 269.13817 -859.57930 -0.01043 0.00000 0.00000 0.00000 - C 5.47801 2.38046 -0.16288 -0.01330 -0.01220 0.00773 394.37716 477.97773 419.58011 -0.00718 0.00000 0.00000 0.00000 - C 3.35325 3.59815 -0.20223 -0.02434 -0.02758 -0.00270 -753.36198 -740.63676 -75.75639 0.01156 0.00000 0.00000 0.00000 - C 4.75193 3.59853 -0.11145 0.03051 0.01115 -0.01345 78.70989 1442.42265 -1417.84726 0.00154 0.00000 0.00000 0.00000 - C 5.91226 2.54403 10.45226 -0.00675 0.01692 0.00103 171.57376 -327.75257 -337.13406 0.01104 0.00000 0.00000 0.00000 - C 0.19774 2.57273 10.08732 0.00504 -0.01003 0.00064 542.12148 -7.80283 993.62362 0.00238 0.00000 0.00000 0.00000 - C 6.62013 3.78432 10.35842 -0.01532 0.00786 0.01169 399.21019 179.76556 199.67116 -0.01006 0.00000 0.00000 0.00000 - C -0.49626 3.79312 10.13021 -0.00533 0.01133 0.00254 -544.32038 899.63340 -870.25691 0.01537 0.00000 0.00000 0.00000 -32 -time= 408.000 (fs) Energy= -186.53430 (Hartree) Temperature= 469.038 (Given Temp.= 697.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90046 -0.09728 -0.35479 -0.01447 -0.00061 -0.00349 299.62270 -156.39307 -871.75882 -0.00727 0.00000 0.00000 0.00000 - C 1.24788 -0.14628 -0.42525 -0.05303 0.03166 -0.02240 468.75821 12.61716 165.55363 0.00379 0.00000 0.00000 0.00000 - C 7.56892 1.15697 -0.51783 0.03529 -0.05203 0.01489 -416.93765 229.02933 -45.79997 0.00638 0.00000 0.00000 0.00000 - C 0.49818 1.09311 -0.59731 0.00172 0.01768 0.02228 115.64029 -385.23973 -228.96844 -0.02204 0.00000 0.00000 0.00000 - C 1.62011 0.07842 10.21298 0.00277 0.03193 -0.00277 -0.24656 -248.84994 663.32460 0.01172 0.00000 0.00000 0.00000 - C 4.49916 0.11202 10.50122 -0.04980 -0.00608 0.01310 868.18312 -498.13973 -644.47459 0.01587 0.00000 0.00000 0.00000 - C 2.30760 1.33039 10.30408 0.00123 -0.00004 -0.01328 33.87346 -7.66923 744.22930 0.00455 0.00000 0.00000 0.00000 - C 3.70274 1.31003 10.43691 0.06715 0.03015 0.01584 -389.97902 601.36735 -872.37252 -0.00531 0.00000 0.00000 0.00000 - C 6.88838 2.34225 -0.30847 -0.00453 0.03224 -0.01029 -705.83275 -802.25436 275.50916 0.01287 0.00000 0.00000 0.00000 - C 1.18809 2.35134 -0.52260 0.03159 -0.02987 0.00555 -930.85141 -334.34215 -84.76193 0.00330 0.00000 0.00000 0.00000 - C 7.60629 3.56840 -0.38262 -0.00762 0.02091 -0.01024 18.91603 116.41963 370.23954 -0.00883 0.00000 0.00000 0.00000 - C 0.50042 3.57001 -0.51326 -0.00073 -0.00228 0.01099 -155.75578 -1213.79846 42.16796 0.01247 0.00000 0.00000 0.00000 - C 1.63437 2.58090 10.13094 -0.00356 -0.01225 0.02801 -175.48440 -273.08321 224.92783 -0.01287 0.00000 0.00000 0.00000 - C 4.51255 2.55624 10.55695 -0.06659 0.00173 -0.01706 865.38505 927.72324 468.61967 -0.02009 0.00000 0.00000 0.00000 - C 2.34377 3.80583 10.36761 -0.00961 -0.01844 -0.02386 274.63545 -774.78919 -359.33465 0.00373 0.00000 0.00000 0.00000 - C 3.74687 3.81792 10.51122 0.04202 -0.02928 0.00037 429.21811 49.65948 157.95698 -0.00152 0.00000 0.00000 0.00000 - C 2.61429 -0.11972 -0.28679 0.04801 0.01705 0.00836 -964.81322 950.34918 375.26257 0.00170 0.00000 0.00000 0.00000 - C 5.47162 -0.07224 -0.21996 0.00073 -0.00981 0.01831 -763.47251 311.12436 125.64086 -0.00250 0.00000 0.00000 0.00000 - C 3.36626 1.13800 -0.17840 -0.05485 -0.01542 -0.01134 -568.57012 -937.31058 433.89220 0.00395 0.00000 0.00000 0.00000 - C 4.74150 1.15011 -0.07623 0.04605 0.00273 -0.02266 358.92431 590.26136 816.03964 0.00532 0.00000 0.00000 0.00000 - C 5.89910 0.09201 10.57774 0.02097 -0.00106 -0.03868 203.97555 -755.21895 -78.47761 -0.01190 0.00000 0.00000 0.00000 - C 0.22247 0.11152 10.03258 -0.03113 -0.00021 0.02662 106.57780 496.44755 -769.26012 -0.00995 0.00000 0.00000 0.00000 - C 6.60246 1.31891 10.38244 -0.00697 -0.00559 0.00477 240.66401 -464.15706 765.21735 0.01717 0.00000 0.00000 0.00000 - C -0.54309 1.34419 10.15731 0.05195 -0.01110 -0.00805 25.12106 280.27177 233.09342 -0.00711 0.00000 0.00000 0.00000 - C 2.64091 2.34473 -0.32952 -0.01195 0.01223 0.00643 595.25941 364.74601 -844.50886 -0.01044 0.00000 0.00000 0.00000 - C 5.48142 2.38476 -0.15835 -0.02127 -0.00964 0.00622 340.88881 429.44554 453.32150 -0.00717 0.00000 0.00000 0.00000 - C 3.34467 3.58957 -0.20310 -0.01517 -0.01079 -0.00397 -857.36406 -857.97655 -87.29088 0.00744 0.00000 0.00000 0.00000 - C 4.75398 3.61348 -0.12624 0.02059 -0.00412 -0.00873 205.40314 1494.65251 -1479.50989 0.00101 0.00000 0.00000 0.00000 - C 5.91370 2.54144 10.44892 -0.00154 0.01844 0.00337 144.29955 -258.98512 -334.31619 0.00962 0.00000 0.00000 0.00000 - C 0.20339 2.57224 10.09732 -0.00512 -0.00205 -0.00231 565.25035 -49.36229 1000.36030 0.00015 0.00000 0.00000 0.00000 - C 6.62350 3.78645 10.36091 -0.01757 0.00213 0.00965 337.38865 213.11633 248.88522 -0.00718 0.00000 0.00000 0.00000 - C -0.50195 3.80263 10.12158 0.00564 0.00172 0.00430 -568.67759 950.33878 -863.40726 0.01311 0.00000 0.00000 0.00000 -32 -time= 409.000 (fs) Energy= -186.53136 (Hartree) Temperature= 459.960 (Given Temp.= 696.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90288 -0.09888 -0.36371 -0.02013 0.00084 0.00007 241.49500 -159.92311 -891.77649 -0.00838 0.00000 0.00000 0.00000 - C 1.25039 -0.14484 -0.42451 -0.06419 0.02511 -0.02349 251.77533 144.03073 73.70491 0.00329 0.00000 0.00000 0.00000 - C 7.56618 1.15712 -0.51767 0.03736 -0.05567 0.01377 -273.25233 14.67648 15.66270 0.00670 0.00000 0.00000 0.00000 - C 0.49941 1.08996 -0.59869 -0.00292 0.01753 0.02259 123.48696 -314.34830 -138.02952 -0.02177 0.00000 0.00000 0.00000 - C 1.62022 0.07724 10.21954 0.00485 0.02834 -0.00468 11.21030 -117.99036 656.06751 0.00873 0.00000 0.00000 0.00000 - C 4.50583 0.10675 10.49528 -0.05698 0.00328 0.01326 667.12955 -526.53513 -594.25018 0.01343 0.00000 0.00000 0.00000 - C 2.30799 1.33031 10.31102 0.00103 -0.00242 -0.01455 39.18098 -7.87303 693.91266 0.00658 0.00000 0.00000 0.00000 - C 3.70160 1.31734 10.42879 0.07440 0.02299 0.01917 -113.98864 730.25330 -812.22886 -0.01041 0.00000 0.00000 0.00000 - C 6.88109 2.33552 -0.30613 0.00429 0.04158 -0.01041 -729.16490 -673.65641 234.61341 0.01437 0.00000 0.00000 0.00000 - C 1.18003 2.34673 -0.52322 0.04184 -0.03074 0.00523 -805.79161 -460.36740 -62.27744 0.00593 0.00000 0.00000 0.00000 - C 7.60616 3.57044 -0.37932 -0.01009 0.01300 -0.01180 -12.59717 203.91066 330.15512 -0.01042 0.00000 0.00000 0.00000 - C 0.49883 3.55770 -0.51238 -0.00040 0.01234 0.01144 -159.81114 -1230.98937 88.02433 0.01128 0.00000 0.00000 0.00000 - C 1.63245 2.57764 10.13436 -0.00043 -0.01125 0.02835 -191.37790 -325.61348 342.53725 -0.00828 0.00000 0.00000 0.00000 - C 4.51849 2.56565 10.56096 -0.06979 -0.00688 -0.01933 594.68763 940.84919 400.84712 -0.01697 0.00000 0.00000 0.00000 - C 2.34613 3.79726 10.36300 -0.00959 -0.00965 -0.02172 236.48563 -856.21836 -460.58944 0.00068 0.00000 0.00000 0.00000 - C 3.75293 3.81721 10.51282 0.03732 -0.02759 -0.00110 606.21736 -71.47134 160.51764 0.00162 0.00000 0.00000 0.00000 - C 2.60657 -0.10945 -0.28267 0.05557 0.00020 0.00844 -771.86064 1027.15023 412.33877 0.00634 0.00000 0.00000 0.00000 - C 5.46396 -0.06951 -0.21794 0.01333 -0.00370 0.01493 -765.36107 272.41426 202.40969 0.00147 0.00000 0.00000 0.00000 - C 3.35826 1.12792 -0.17450 -0.04054 0.00005 -0.01139 -799.73808 -1007.25761 389.65441 0.00171 0.00000 0.00000 0.00000 - C 4.74702 1.15616 -0.06896 0.03101 -0.00068 -0.02348 552.21417 605.36334 727.26303 0.00215 0.00000 0.00000 0.00000 - C 5.90203 0.08436 10.57534 0.02035 0.00566 -0.03698 292.23961 -764.44196 -239.40414 -0.00784 0.00000 0.00000 0.00000 - C 0.22225 0.11651 10.02594 -0.02932 -0.00221 0.02841 -21.89612 498.75391 -663.75138 -0.00814 0.00000 0.00000 0.00000 - C 6.60459 1.31400 10.39034 -0.00710 -0.00191 0.00198 213.28574 -490.29755 789.88087 0.01377 0.00000 0.00000 0.00000 - C -0.54068 1.34655 10.15933 0.05035 -0.01077 -0.00693 240.71772 236.02545 201.22064 -0.00523 0.00000 0.00000 0.00000 - C 2.64640 2.34891 -0.33775 -0.02210 -0.00023 0.00814 549.47036 417.81499 -823.22042 -0.00983 0.00000 0.00000 0.00000 - C 5.48397 2.38868 -0.15353 -0.02754 -0.00659 0.00421 254.83825 392.22614 482.02642 -0.00639 0.00000 0.00000 0.00000 - C 3.33542 3.58048 -0.20415 -0.00364 0.00728 -0.00486 -925.77065 -908.18998 -104.31511 0.00337 0.00000 0.00000 0.00000 - C 4.75690 3.62835 -0.14149 0.00851 -0.02040 -0.00364 292.07832 1487.12910 -1525.17343 0.00019 0.00000 0.00000 0.00000 - C 5.91509 2.53960 10.44569 0.00244 0.01872 0.00580 138.82375 -184.13199 -322.45825 0.00747 0.00000 0.00000 0.00000 - C 0.20887 2.57166 10.10729 -0.01460 0.00551 -0.00520 547.60392 -58.15219 997.18932 -0.00207 0.00000 0.00000 0.00000 - C 6.62617 3.78868 10.36381 -0.01859 -0.00403 0.00717 266.62471 223.31062 290.51392 -0.00378 0.00000 0.00000 0.00000 - C -0.50744 3.81226 10.11307 0.01549 -0.00780 0.00637 -548.95503 963.54916 -851.06507 0.01043 0.00000 0.00000 0.00000 -32 -time= 410.000 (fs) Energy= -186.52730 (Hartree) Temperature= 444.481 (Given Temp.= 696.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90448 -0.10046 -0.37270 -0.02432 0.00210 0.00370 159.98353 -157.81722 -899.23089 -0.00884 0.00000 0.00000 0.00000 - C 1.25027 -0.14235 -0.42474 -0.06995 0.01799 -0.02375 -12.60841 249.58123 -23.16190 0.00210 0.00000 0.00000 0.00000 - C 7.56498 1.15495 -0.51694 0.03679 -0.05485 0.01291 -120.49809 -216.34086 73.01597 0.00623 0.00000 0.00000 0.00000 - C 0.50054 1.08752 -0.59914 -0.00751 0.01612 0.02252 112.41034 -244.28549 -45.39814 -0.02008 0.00000 0.00000 0.00000 - C 1.62054 0.07723 10.22597 0.00652 0.02323 -0.00674 31.43005 -1.32958 642.38326 0.00553 0.00000 0.00000 0.00000 - C 4.51019 0.10158 10.48984 -0.05919 0.01204 0.01339 436.28757 -517.48817 -544.30693 0.01026 0.00000 0.00000 0.00000 - C 2.30843 1.33013 10.31742 0.00272 -0.00435 -0.01528 43.77357 -17.99538 639.56125 0.00814 0.00000 0.00000 0.00000 - C 3.70354 1.32566 10.42139 0.07619 0.01533 0.02182 193.93952 832.08199 -739.65861 -0.01523 0.00000 0.00000 0.00000 - C 6.87391 2.33045 -0.30419 0.01359 0.04701 -0.01070 -717.73685 -506.85288 193.44437 0.01480 0.00000 0.00000 0.00000 - C 1.17364 2.34081 -0.52363 0.04992 -0.02895 0.00493 -639.10554 -591.99955 -41.08958 0.00805 0.00000 0.00000 0.00000 - C 7.60561 3.57304 -0.37648 -0.01197 0.00484 -0.01327 -54.64030 259.68333 284.05650 -0.01121 0.00000 0.00000 0.00000 - C 0.49720 3.54579 -0.51101 -0.00036 0.02572 0.01156 -162.89856 -1190.45215 136.31794 0.00972 0.00000 0.00000 0.00000 - C 1.63050 2.57389 10.13899 0.00266 -0.00984 0.02807 -194.83479 -375.16036 463.26554 -0.00304 0.00000 0.00000 0.00000 - C 4.52160 2.57486 10.56420 -0.06787 -0.01565 -0.02122 310.03664 920.47210 324.09553 -0.01305 0.00000 0.00000 0.00000 - C 2.34812 3.78823 10.35745 -0.00846 -0.00016 -0.01903 198.69964 -903.74426 -554.77498 -0.00282 0.00000 0.00000 0.00000 - C 3.76060 3.81534 10.51440 0.02874 -0.02460 -0.00292 766.45147 -186.65264 157.36157 0.00494 0.00000 0.00000 0.00000 - C 2.60109 -0.09908 -0.27816 0.05677 -0.01687 0.00764 -547.84257 1036.94029 451.01756 0.01063 0.00000 0.00000 0.00000 - C 5.45680 -0.06692 -0.21528 0.02540 0.00300 0.01135 -716.69138 259.42698 266.21546 0.00560 0.00000 0.00000 0.00000 - C 3.34851 1.11777 -0.17104 -0.02282 0.01664 -0.01106 -975.05469 -1015.78586 345.76457 -0.00051 0.00000 0.00000 0.00000 - C 4.75388 1.16224 -0.06260 0.01380 -0.00466 -0.02394 685.76361 607.80264 636.11482 -0.00151 0.00000 0.00000 0.00000 - C 5.90582 0.07689 10.57139 0.01688 0.01270 -0.03465 379.26622 -747.57244 -395.03304 -0.00359 0.00000 0.00000 0.00000 - C 0.22081 0.12145 10.02043 -0.02534 -0.00422 0.02982 -143.88298 493.92797 -551.53528 -0.00588 0.00000 0.00000 0.00000 - C 6.60645 1.30898 10.39839 -0.00582 0.00257 -0.00133 185.62047 -502.46552 804.99851 0.00998 0.00000 0.00000 0.00000 - C -0.53616 1.34849 10.16107 0.04537 -0.00992 -0.00524 451.87893 193.36398 174.23087 -0.00322 0.00000 0.00000 0.00000 - C 2.65103 2.35311 -0.34571 -0.03187 -0.01366 0.00960 462.46310 420.52566 -796.54522 -0.00881 0.00000 0.00000 0.00000 - C 5.48539 2.39236 -0.14849 -0.03174 -0.00328 0.00174 142.68518 368.29384 503.75432 -0.00497 0.00000 0.00000 0.00000 - C 3.32593 3.57163 -0.20540 0.00907 0.02548 -0.00543 -948.97415 -885.83519 -125.36320 -0.00034 0.00000 0.00000 0.00000 - C 4.76020 3.64250 -0.15703 -0.00449 -0.03663 0.00170 329.91978 1415.36284 -1553.52836 -0.00088 0.00000 0.00000 0.00000 - C 5.91659 2.53852 10.44268 0.00473 0.01787 0.00832 150.12851 -107.97574 -301.16475 0.00470 0.00000 0.00000 0.00000 - C 0.21379 2.57130 10.11714 -0.02268 0.01209 -0.00801 491.72749 -35.76593 984.31856 -0.00416 0.00000 0.00000 0.00000 - C 6.62808 3.79077 10.36704 -0.01807 -0.01029 0.00428 191.74112 208.51579 322.85405 -0.00002 0.00000 0.00000 0.00000 - C -0.51234 3.82166 10.10475 0.02353 -0.01677 0.00878 -489.43844 939.54059 -831.97975 0.00748 0.00000 0.00000 0.00000 -32 -time= 411.000 (fs) Energy= -186.52253 (Hartree) Temperature= 424.726 (Given Temp.= 696.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90508 -0.10197 -0.38164 -0.02693 0.00306 0.00729 60.63625 -150.85225 -893.83046 -0.00862 0.00000 0.00000 0.00000 - C 1.24723 -0.13907 -0.42596 -0.06950 0.01044 -0.02301 -303.58935 327.14465 -122.11570 0.00023 0.00000 0.00000 0.00000 - C 7.56529 1.15048 -0.51566 0.03360 -0.04958 0.01236 31.08014 -446.79182 127.55437 0.00508 0.00000 0.00000 0.00000 - C 0.50136 1.08572 -0.59866 -0.01184 0.01358 0.02209 82.40059 -179.98520 47.77768 -0.01689 0.00000 0.00000 0.00000 - C 1.62113 0.07818 10.23218 0.00765 0.01709 -0.00896 58.85654 95.24931 621.60022 0.00224 0.00000 0.00000 0.00000 - C 4.51214 0.09684 10.48489 -0.05647 0.01999 0.01349 195.03616 -473.22041 -494.64921 0.00650 0.00000 0.00000 0.00000 - C 2.30898 1.32977 10.32325 0.00616 -0.00580 -0.01557 55.55848 -36.29061 583.22275 0.00915 0.00000 0.00000 0.00000 - C 3.70867 1.33471 10.41482 0.07262 0.00722 0.02381 512.84912 905.09345 -657.13101 -0.01962 0.00000 0.00000 0.00000 - C 6.86722 2.32728 -0.30268 0.02272 0.04846 -0.01108 -669.28769 -317.07615 151.18570 0.01411 0.00000 0.00000 0.00000 - C 1.16925 2.33362 -0.52384 0.05547 -0.02426 0.00471 -438.72183 -718.98580 -20.97610 0.00947 0.00000 0.00000 0.00000 - C 7.60456 3.57587 -0.37416 -0.01312 -0.00316 -0.01458 -105.04602 282.68897 232.11861 -0.01110 0.00000 0.00000 0.00000 - C 0.49553 3.53482 -0.50915 -0.00041 0.03689 0.01135 -166.23483 -1096.82057 185.97153 0.00775 0.00000 0.00000 0.00000 - C 1.62864 2.56968 10.14485 0.00545 -0.00803 0.02719 -185.99401 -420.26578 585.18738 0.00254 0.00000 0.00000 0.00000 - C 4.52191 2.58351 10.56660 -0.06087 -0.02458 -0.02272 31.31051 865.67697 239.55821 -0.00847 0.00000 0.00000 0.00000 - C 2.34978 3.77908 10.35105 -0.00648 0.00949 -0.01581 165.71714 -914.50078 -640.03559 -0.00656 0.00000 0.00000 0.00000 - C 3.76954 3.81243 10.51587 0.01674 -0.02013 -0.00505 894.47377 -291.02566 147.02128 0.00833 0.00000 0.00000 0.00000 - C 2.59791 -0.08930 -0.27328 0.05127 -0.03364 0.00593 -317.96570 978.39333 487.88032 0.01429 0.00000 0.00000 0.00000 - C 5.45060 -0.06417 -0.21211 0.03598 0.00947 0.00771 -619.12788 274.79856 316.44746 0.00952 0.00000 0.00000 0.00000 - C 3.33770 1.10819 -0.16800 -0.00349 0.03344 -0.01038 -1080.83723 -957.94592 303.68362 -0.00225 0.00000 0.00000 0.00000 - C 4.76139 1.16819 -0.05716 -0.00365 -0.00887 -0.02397 750.75536 595.22166 543.73912 -0.00524 0.00000 0.00000 0.00000 - C 5.91035 0.06985 10.56596 0.01068 0.01972 -0.03179 453.64244 -703.13302 -543.46774 0.00062 0.00000 0.00000 0.00000 - C 0.21830 0.12627 10.01609 -0.01932 -0.00631 0.03086 -250.88017 481.89754 -433.63773 -0.00329 0.00000 0.00000 0.00000 - C 6.60808 1.30401 10.40648 -0.00325 0.00757 -0.00504 163.47586 -497.40947 808.51602 0.00599 0.00000 0.00000 0.00000 - C -0.52970 1.35003 10.16261 0.03734 -0.00849 -0.00308 645.54253 154.27025 154.43751 -0.00114 0.00000 0.00000 0.00000 - C 2.65438 2.35680 -0.35337 -0.04066 -0.02678 0.01080 335.08092 368.41089 -765.45883 -0.00758 0.00000 0.00000 0.00000 - C 5.48552 2.39595 -0.14332 -0.03361 -0.00002 -0.00110 12.29303 358.74836 516.67156 -0.00307 0.00000 0.00000 0.00000 - C 3.31671 3.56373 -0.20689 0.02167 0.04238 -0.00577 -921.87763 -789.79693 -149.29652 -0.00354 0.00000 0.00000 0.00000 - C 4.76335 3.65529 -0.17266 -0.01717 -0.05145 0.00716 314.89349 1278.88585 -1563.73168 -0.00216 0.00000 0.00000 0.00000 - C 5.91831 2.53817 10.43998 0.00523 0.01600 0.01087 171.42789 -34.87945 -269.89081 0.00143 0.00000 0.00000 0.00000 - C 0.21782 2.57144 10.12676 -0.02885 0.01737 -0.01068 402.90575 14.10161 962.04136 -0.00603 0.00000 0.00000 0.00000 - C 6.62927 3.79245 10.37048 -0.01598 -0.01627 0.00098 118.72748 168.07659 344.32137 0.00392 0.00000 0.00000 0.00000 - C -0.51631 3.83046 10.09670 0.02926 -0.02487 0.01156 -397.10109 880.32179 -804.71468 0.00439 0.00000 0.00000 0.00000 -32 -time= 412.000 (fs) Energy= -186.51755 (Hartree) Temperature= 403.561 (Given Temp.= 695.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90458 -0.10337 -0.39040 -0.02807 0.00371 0.01084 -50.65802 -140.20214 -875.77288 -0.00773 0.00000 0.00000 0.00000 - C 1.24126 -0.13532 -0.42816 -0.06306 0.00268 -0.02127 -597.16447 375.12218 -219.55352 -0.00211 0.00000 0.00000 0.00000 - C 7.56700 1.14389 -0.51386 0.02809 -0.04039 0.01207 171.35698 -659.37549 180.83990 0.00347 0.00000 0.00000 0.00000 - C 0.50170 1.08446 -0.59726 -0.01573 0.01019 0.02131 34.21355 -125.92561 140.45653 -0.01231 0.00000 0.00000 0.00000 - C 1.62204 0.07986 10.23811 0.00829 0.01044 -0.01131 91.47179 167.70211 592.92311 -0.00100 0.00000 0.00000 0.00000 - C 4.51177 0.09288 10.48044 -0.04944 0.02693 0.01355 -37.37793 -396.51750 -445.24941 0.00240 0.00000 0.00000 0.00000 - C 2.30980 1.32916 10.32851 0.01096 -0.00663 -0.01546 81.93400 -60.93529 526.51813 0.00958 0.00000 0.00000 0.00000 - C 3.71689 1.34418 10.40915 0.06414 -0.00127 0.02516 822.24386 947.64867 -567.04748 -0.02339 0.00000 0.00000 0.00000 - C 6.86138 2.32608 -0.30161 0.03083 0.04634 -0.01145 -583.96445 -119.68502 107.21912 0.01234 0.00000 0.00000 0.00000 - C 1.16711 2.32533 -0.52386 0.05816 -0.01664 0.00459 -213.86897 -829.89174 -1.61105 0.01013 0.00000 0.00000 0.00000 - C 7.60295 3.57860 -0.37241 -0.01349 -0.01065 -0.01575 -161.15803 273.44924 174.68626 -0.01011 0.00000 0.00000 0.00000 - C 0.49383 3.52524 -0.50679 -0.00038 0.04524 0.01075 -170.28009 -958.39149 235.83349 0.00532 0.00000 0.00000 0.00000 - C 1.62699 2.56509 10.15191 0.00777 -0.00571 0.02575 -165.88102 -459.48450 706.50577 0.00812 0.00000 0.00000 0.00000 - C 4.51969 2.59127 10.56808 -0.04931 -0.03347 -0.02378 -221.70713 775.32174 148.34546 -0.00335 0.00000 0.00000 0.00000 - C 2.35119 3.77020 10.34391 -0.00393 0.01867 -0.01216 141.00865 -887.62292 -714.62428 -0.01030 0.00000 0.00000 0.00000 - C 3.77930 3.80864 10.51715 0.00212 -0.01410 -0.00746 976.48228 -378.84728 128.09409 0.01163 0.00000 0.00000 0.00000 - C 2.59682 -0.08078 -0.26809 0.03998 -0.04933 0.00337 -108.95882 851.86843 519.36805 0.01705 0.00000 0.00000 0.00000 - C 5.44583 -0.06099 -0.20858 0.04411 0.01458 0.00419 -477.93541 318.03870 352.97455 0.01283 0.00000 0.00000 0.00000 - C 3.32660 1.09987 -0.16536 0.01566 0.04932 -0.00954 -1110.33240 -831.94289 264.71947 -0.00321 0.00000 0.00000 0.00000 - C 4.76885 1.17386 -0.05265 -0.01977 -0.01296 -0.02364 745.88469 566.50466 451.51125 -0.00859 0.00000 0.00000 0.00000 - C 5.91540 0.06355 10.55913 0.00237 0.02637 -0.02848 504.33263 -630.72399 -683.25362 0.00455 0.00000 0.00000 0.00000 - C 0.21495 0.13089 10.01298 -0.01155 -0.00854 0.03153 -334.81912 462.27730 -311.10748 -0.00053 0.00000 0.00000 0.00000 - C 6.60961 1.29928 10.41447 0.00019 0.01280 -0.00902 152.17369 -472.76197 798.77455 0.00198 0.00000 0.00000 0.00000 - C -0.52161 1.35124 10.16405 0.02684 -0.00650 -0.00056 809.86779 121.07715 143.79888 0.00100 0.00000 0.00000 0.00000 - C 2.65608 2.35942 -0.36068 -0.04757 -0.03800 0.01190 170.42670 262.03740 -731.02464 -0.00640 0.00000 0.00000 0.00000 - C 5.48424 2.39958 -0.13813 -0.03304 0.00289 -0.00431 -127.50456 363.62777 519.26987 -0.00088 0.00000 0.00000 0.00000 - C 3.30826 3.55749 -0.20865 0.03279 0.05640 -0.00606 -844.43799 -624.27119 -175.31628 -0.00623 0.00000 0.00000 0.00000 - C 4.76583 3.66612 -0.18822 -0.02821 -0.06345 0.01251 247.75478 1082.38739 -1555.46441 -0.00358 0.00000 0.00000 0.00000 - C 5.92026 2.53848 10.43770 0.00407 0.01323 0.01342 195.54736 31.26268 -228.30005 -0.00216 0.00000 0.00000 0.00000 - C 0.22070 2.57231 10.13606 -0.03261 0.02119 -0.01314 288.34858 86.62834 930.92722 -0.00764 0.00000 0.00000 0.00000 - C 6.62981 3.79347 10.37402 -0.01248 -0.02153 -0.00267 53.80656 102.65995 353.20122 0.00783 0.00000 0.00000 0.00000 - C -0.51911 3.83835 10.08903 0.03245 -0.03189 0.01463 -280.80548 788.96529 -767.64181 0.00130 0.00000 0.00000 0.00000 -32 -time= 413.000 (fs) Energy= -186.51294 (Hartree) Temperature= 384.502 (Given Temp.= 695.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90289 -0.10464 -0.39885 -0.02781 0.00406 0.01426 -168.55138 -127.04215 -845.11792 -0.00626 0.00000 0.00000 0.00000 - C 1.23256 -0.13140 -0.43128 -0.05162 -0.00528 -0.01855 -870.04806 392.54993 -311.82869 -0.00452 0.00000 0.00000 0.00000 - C 7.56992 1.13550 -0.51151 0.02084 -0.02818 0.01194 291.29299 -838.74636 234.24007 0.00164 0.00000 0.00000 0.00000 - C 0.50139 1.08361 -0.59494 -0.01894 0.00642 0.02018 -30.80898 -85.52269 231.70233 -0.00659 0.00000 0.00000 0.00000 - C 1.62332 0.08200 10.24367 0.00848 0.00375 -0.01371 127.55411 214.03838 555.71923 -0.00410 0.00000 0.00000 0.00000 - C 4.50933 0.08997 10.47648 -0.03903 0.03257 0.01350 -244.14354 -290.85837 -396.10873 -0.00178 0.00000 0.00000 0.00000 - C 2.31109 1.32827 10.33322 0.01648 -0.00678 -0.01505 128.96478 -89.58324 470.92087 0.00945 0.00000 0.00000 0.00000 - C 3.72792 1.35377 10.40444 0.05157 -0.01018 0.02590 1103.33659 958.15649 -471.52960 -0.02632 0.00000 0.00000 0.00000 - C 6.85672 2.32680 -0.30099 0.03700 0.04131 -0.01163 -465.18615 71.50867 61.33874 0.00965 0.00000 0.00000 0.00000 - C 1.16736 2.31620 -0.52368 0.05770 -0.00649 0.00456 25.00105 -913.07994 17.54637 0.01007 0.00000 0.00000 0.00000 - C 7.60075 3.58094 -0.37129 -0.01308 -0.01722 -0.01676 -220.10546 233.63606 112.01100 -0.00831 0.00000 0.00000 0.00000 - C 0.49208 3.51738 -0.50395 -0.00012 0.05041 0.00983 -174.71333 -785.73848 284.63733 0.00240 0.00000 0.00000 0.00000 - C 1.62562 2.56018 10.16017 0.00943 -0.00297 0.02377 -136.28498 -490.92505 825.69912 0.01332 0.00000 0.00000 0.00000 - C 4.51538 2.59775 10.56860 -0.03395 -0.04183 -0.02435 -431.00646 648.71152 51.71908 0.00212 0.00000 0.00000 0.00000 - C 2.35246 3.76196 10.33614 -0.00119 0.02679 -0.00818 126.96380 -824.58829 -777.17815 -0.01382 0.00000 0.00000 0.00000 - C 3.78932 3.80420 10.51814 -0.01407 -0.00651 -0.00999 1001.56357 -443.92241 99.20084 0.01462 0.00000 0.00000 0.00000 - C 2.59738 -0.07417 -0.26267 0.02484 -0.06271 0.00016 55.87807 660.40552 542.14471 0.01875 0.00000 0.00000 0.00000 - C 5.44281 -0.05715 -0.20482 0.04902 0.01722 0.00083 -302.03131 384.15016 376.39907 0.01518 0.00000 0.00000 0.00000 - C 3.31596 1.09347 -0.16306 0.03302 0.06277 -0.00872 -1063.55958 -640.20310 229.43758 -0.00330 0.00000 0.00000 0.00000 - C 4.77561 1.17908 -0.04904 -0.03349 -0.01647 -0.02295 675.86323 521.91212 360.54331 -0.01119 0.00000 0.00000 0.00000 - C 5.92062 0.05823 10.55099 -0.00712 0.03224 -0.02481 522.58113 -531.29128 -813.30071 0.00799 0.00000 0.00000 0.00000 - C 0.21107 0.13524 10.01113 -0.00248 -0.01093 0.03183 -388.58551 434.38908 -184.79055 0.00222 0.00000 0.00000 0.00000 - C 6.61116 1.29501 10.42221 0.00400 0.01795 -0.01308 155.46343 -427.26456 774.56129 -0.00187 0.00000 0.00000 0.00000 - C -0.51225 1.35220 10.16549 0.01457 -0.00401 0.00221 935.23001 96.01479 143.93262 0.00315 0.00000 0.00000 0.00000 - C 2.65583 2.36050 -0.36761 -0.05170 -0.04566 0.01310 -25.06132 107.99753 -693.54485 -0.00539 0.00000 0.00000 0.00000 - C 5.48157 2.40340 -0.13303 -0.03006 0.00510 -0.00776 -267.39040 381.74197 510.01736 0.00142 0.00000 0.00000 0.00000 - C 3.30105 3.55349 -0.21068 0.04124 0.06595 -0.00651 -721.82461 -399.52009 -203.43597 -0.00844 0.00000 0.00000 0.00000 - C 4.76717 3.67447 -0.20351 -0.03664 -0.07121 0.01757 134.25111 835.89403 -1529.18125 -0.00509 0.00000 0.00000 0.00000 - C 5.92242 2.53935 10.43594 0.00168 0.00977 0.01580 215.73868 86.95595 -176.10578 -0.00584 0.00000 0.00000 0.00000 - C 0.22227 2.57407 10.14498 -0.03375 0.02338 -0.01532 157.19293 176.41487 891.71888 -0.00891 0.00000 0.00000 0.00000 - C 6.62984 3.79362 10.37750 -0.00789 -0.02551 -0.00647 2.64455 14.62833 348.02951 0.01145 0.00000 0.00000 0.00000 - C -0.52062 3.84504 10.08183 0.03316 -0.03769 0.01800 -150.21897 669.18062 -719.39711 -0.00166 0.00000 0.00000 0.00000 -32 -time= 414.000 (fs) Energy= -186.50930 (Hartree) Temperature= 371.617 (Given Temp.= 695.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.90001 -0.10577 -0.40687 -0.02625 0.00403 0.01750 -287.99834 -112.61925 -802.16856 -0.00432 0.00000 0.00000 0.00000 - C 1.22153 -0.12761 -0.43523 -0.03665 -0.01337 -0.01499 -1102.74262 378.24610 -395.36984 -0.00654 0.00000 0.00000 0.00000 - C 7.57376 1.12577 -0.50863 0.01242 -0.01404 0.01185 384.02732 -972.95693 288.75652 -0.00023 0.00000 0.00000 0.00000 - C 0.50029 1.08300 -0.59174 -0.02126 0.00282 0.01876 -110.52480 -60.39560 320.57162 -0.00016 0.00000 0.00000 0.00000 - C 1.62497 0.08434 10.24876 0.00829 -0.00255 -0.01607 165.46619 233.88695 509.47413 -0.00696 0.00000 0.00000 0.00000 - C 4.50521 0.08836 10.47300 -0.02638 0.03655 0.01329 -411.91111 -160.61032 -347.50861 -0.00573 0.00000 0.00000 0.00000 - C 2.31310 1.32707 10.33740 0.02196 -0.00631 -0.01444 200.31445 -119.65027 417.39924 0.00880 0.00000 0.00000 0.00000 - C 3.74133 1.36311 10.40071 0.03588 -0.01953 0.02604 1340.39234 934.53647 -372.63310 -0.02815 0.00000 0.00000 0.00000 - C 6.85353 2.32925 -0.30085 0.04054 0.03417 -0.01144 -319.86785 245.38693 14.03346 0.00628 0.00000 0.00000 0.00000 - C 1.17003 2.30661 -0.52331 0.05401 0.00526 0.00464 266.39414 -958.16136 37.00265 0.00944 0.00000 0.00000 0.00000 - C 7.59796 3.58260 -0.37085 -0.01189 -0.02254 -0.01762 -279.06754 166.33071 44.27937 -0.00586 0.00000 0.00000 0.00000 - C 0.49030 3.51147 -0.50063 0.00040 0.05242 0.00853 -178.67183 -590.73834 331.35077 -0.00097 0.00000 0.00000 0.00000 - C 1.62463 2.55505 10.16958 0.01039 0.00028 0.02130 -99.60593 -512.98740 941.26879 0.01779 0.00000 0.00000 0.00000 - C 4.50957 2.60262 10.56811 -0.01605 -0.04890 -0.02435 -581.24923 486.83909 -48.87764 0.00764 0.00000 0.00000 0.00000 - C 2.35370 3.75467 10.32787 0.00138 0.03342 -0.00396 124.47310 -728.97741 -826.60425 -0.01691 0.00000 0.00000 0.00000 - C 3.79895 3.79940 10.51873 -0.03054 0.00233 -0.01255 962.54434 -479.86706 59.48312 0.01702 0.00000 0.00000 0.00000 - C 2.59899 -0.07006 -0.25713 0.00853 -0.07213 -0.00340 160.67223 411.57508 553.54450 0.01930 0.00000 0.00000 0.00000 - C 5.44177 -0.05251 -0.20095 0.05004 0.01655 -0.00235 -103.32112 463.60716 387.34827 0.01630 0.00000 0.00000 0.00000 - C 3.30650 1.08956 -0.16109 0.04710 0.07206 -0.00807 -946.64945 -390.72664 197.58321 -0.00267 0.00000 0.00000 0.00000 - C 4.78110 1.18371 -0.04632 -0.04416 -0.01913 -0.02200 549.32306 463.41537 271.88935 -0.01276 0.00000 0.00000 0.00000 - C 5.92566 0.05416 10.54167 -0.01667 0.03672 -0.02097 503.14083 -407.17131 -932.86130 0.01076 0.00000 0.00000 0.00000 - C 0.20700 0.13921 10.01058 0.00731 -0.01347 0.03176 -406.63064 397.28291 -55.48771 0.00477 0.00000 0.00000 0.00000 - C 6.61291 1.29140 10.42956 0.00772 0.02265 -0.01709 175.21310 -360.75649 735.27143 -0.00543 0.00000 0.00000 0.00000 - C -0.50211 1.35301 10.16705 0.00138 -0.00112 0.00507 1014.47254 81.14178 156.04920 0.00527 0.00000 0.00000 0.00000 - C 2.65342 2.35969 -0.37414 -0.05220 -0.04850 0.01455 -241.41604 -80.54246 -652.44364 -0.00459 0.00000 0.00000 0.00000 - C 5.47759 2.40751 -0.12815 -0.02493 0.00630 -0.01136 -398.18364 410.53124 487.71252 0.00364 0.00000 0.00000 0.00000 - C 3.29541 3.55217 -0.21303 0.04621 0.06981 -0.00725 -563.87127 -132.02156 -234.56596 -0.01024 0.00000 0.00000 0.00000 - C 4.76701 3.68003 -0.21837 -0.04175 -0.07367 0.02226 -16.09127 555.05158 -1485.90592 -0.00663 0.00000 0.00000 0.00000 - C 5.92469 2.54064 10.43480 -0.00140 0.00576 0.01790 226.99761 129.47329 -113.54871 -0.00932 0.00000 0.00000 0.00000 - C 0.22247 2.57685 10.15344 -0.03214 0.02389 -0.01717 19.36439 277.48466 845.38348 -0.00977 0.00000 0.00000 0.00000 - C 6.62953 3.79270 10.38077 -0.00282 -0.02765 -0.01027 -30.24796 -91.60530 327.91854 0.01454 0.00000 0.00000 0.00000 - C -0.52076 3.85029 10.07525 0.03158 -0.04208 0.02152 -14.74498 524.99838 -658.34492 -0.00432 0.00000 0.00000 0.00000 -32 -time= 415.000 (fs) Energy= -186.50712 (Hartree) Temperature= 368.903 (Given Temp.= 694.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89597 -0.10675 -0.41434 -0.02342 0.00371 0.02042 -404.34104 -98.32830 -747.27735 -0.00203 0.00000 0.00000 0.00000 - C 1.20872 -0.12431 -0.43990 -0.01980 -0.02135 -0.01079 -1281.20493 330.99352 -467.05300 -0.00777 0.00000 0.00000 0.00000 - C 7.57820 1.11523 -0.50518 0.00343 0.00092 0.01175 444.73028 -1053.92369 344.95375 -0.00199 0.00000 0.00000 0.00000 - C 0.49827 1.08250 -0.58767 -0.02228 -0.00008 0.01713 -201.95490 -49.99716 406.40293 0.00649 0.00000 0.00000 0.00000 - C 1.62701 0.08662 10.25330 0.00789 -0.00806 -0.01828 203.90148 228.57373 453.98764 -0.00949 0.00000 0.00000 0.00000 - C 4.49989 0.08825 10.47000 -0.01262 0.03845 0.01287 -531.64688 -11.44421 -299.83208 -0.00916 0.00000 0.00000 0.00000 - C 2.31606 1.32558 10.34106 0.02661 -0.00527 -0.01367 296.70326 -148.78876 366.59799 0.00765 0.00000 0.00000 0.00000 - C 3.75654 1.37185 10.39799 0.01807 -0.02915 0.02559 1521.07516 874.22731 -272.22124 -0.02862 0.00000 0.00000 0.00000 - C 6.85195 2.33319 -0.30119 0.04094 0.02559 -0.01082 -157.64022 393.89149 -33.45202 0.00251 0.00000 0.00000 0.00000 - C 1.17501 2.29703 -0.52274 0.04688 0.01751 0.00473 498.34103 -958.08455 57.30956 0.00841 0.00000 0.00000 0.00000 - C 7.59461 3.58336 -0.37113 -0.00994 -0.02623 -0.01829 -335.17008 75.86277 -28.34336 -0.00294 0.00000 0.00000 0.00000 - C 0.48849 3.50762 -0.49689 0.00111 0.05153 0.00688 -181.09485 -385.02150 374.63281 -0.00465 0.00000 0.00000 0.00000 - C 1.62404 2.54982 10.18010 0.01071 0.00399 0.01843 -58.43830 -523.53874 1051.91721 0.02120 0.00000 0.00000 0.00000 - C 4.50295 2.60556 10.56659 0.00299 -0.05357 -0.02374 -661.67483 293.49417 -151.75219 0.01294 0.00000 0.00000 0.00000 - C 2.35503 3.74861 10.31925 0.00351 0.03818 0.00036 133.09628 -605.90706 -861.99560 -0.01935 0.00000 0.00000 0.00000 - C 3.80751 3.79459 10.51882 -0.04590 0.01178 -0.01502 856.84286 -481.10452 8.41893 0.01853 0.00000 0.00000 0.00000 - C 2.60099 -0.06887 -0.25161 -0.00645 -0.07592 -0.00696 199.99585 119.34200 552.03354 0.01867 0.00000 0.00000 0.00000 - C 5.44281 -0.04708 -0.19708 0.04695 0.01235 -0.00543 103.57651 543.41220 386.41271 0.01608 0.00000 0.00000 0.00000 - C 3.29878 1.08858 -0.15940 0.05672 0.07546 -0.00769 -771.33194 -98.33914 168.40637 -0.00167 0.00000 0.00000 0.00000 - C 4.78487 1.18765 -0.04446 -0.05150 -0.02055 -0.02088 377.20983 393.99218 186.17859 -0.01318 0.00000 0.00000 0.00000 - C 5.93010 0.05153 10.53125 -0.02519 0.03941 -0.01705 444.93453 -262.93755 -1041.81343 0.01268 0.00000 0.00000 0.00000 - C 0.20315 0.14271 10.01134 0.01719 -0.01604 0.03138 -385.37399 350.05221 76.12329 0.00694 0.00000 0.00000 0.00000 - C 6.61503 1.28866 10.43637 0.01090 0.02656 -0.02087 211.48849 -274.28678 680.65537 -0.00855 0.00000 0.00000 0.00000 - C -0.49168 1.35380 10.16886 -0.01184 0.00195 0.00786 1043.42698 78.29261 180.88856 0.00728 0.00000 0.00000 0.00000 - C 2.64876 2.35684 -0.38020 -0.04854 -0.04595 0.01637 -465.23795 -285.20081 -606.47953 -0.00385 0.00000 0.00000 0.00000 - C 5.47247 2.41197 -0.12364 -0.01809 0.00620 -0.01500 -511.54923 446.23842 451.39842 0.00560 0.00000 0.00000 0.00000 - C 3.29157 3.55374 -0.21573 0.04730 0.06740 -0.00839 -383.53328 156.90508 -270.20448 -0.01160 0.00000 0.00000 0.00000 - C 4.76510 3.68262 -0.23264 -0.04315 -0.07054 0.02660 -191.06512 259.68080 -1426.71872 -0.00809 0.00000 0.00000 0.00000 - C 5.92695 2.54221 10.43439 -0.00469 0.00143 0.01959 226.31159 156.53390 -41.25901 -0.01230 0.00000 0.00000 0.00000 - C 0.22132 2.58068 10.16137 -0.02787 0.02260 -0.01860 -114.60215 383.70715 792.94814 -0.01011 0.00000 0.00000 0.00000 - C 6.62911 3.79061 10.38370 0.00205 -0.02744 -0.01385 -42.74414 -209.32744 292.50318 0.01689 0.00000 0.00000 0.00000 - C -0.51959 3.85390 10.06942 0.02809 -0.04485 0.02503 116.96969 361.03066 -583.36697 -0.00654 0.00000 0.00000 0.00000 -32 -time= 416.000 (fs) Energy= -186.50651 (Hartree) Temperature= 379.016 (Given Temp.= 694.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.89084 -0.10760 -0.42115 -0.01932 0.00314 0.02298 -512.98876 -85.35690 -681.17410 0.00039 0.00000 0.00000 0.00000 - C 1.19475 -0.12180 -0.44514 -0.00249 -0.02882 -0.00622 -1397.53134 250.21324 -524.38084 -0.00799 0.00000 0.00000 0.00000 - C 7.58291 1.10446 -0.50114 -0.00562 0.01567 0.01153 470.65998 -1077.51633 403.19665 -0.00354 0.00000 0.00000 0.00000 - C 0.49526 1.08199 -0.58278 -0.02173 -0.00191 0.01530 -300.54971 -51.65037 488.76607 0.01282 0.00000 0.00000 0.00000 - C 1.62943 0.08863 10.25720 0.00740 -0.01246 -0.02023 242.24575 200.78239 389.28489 -0.01153 0.00000 0.00000 0.00000 - C 4.49391 0.08974 10.46747 0.00109 0.03790 0.01220 -598.37788 149.30139 -253.70636 -0.01181 0.00000 0.00000 0.00000 - C 2.32022 1.32383 10.34425 0.02981 -0.00373 -0.01276 415.88919 -174.72060 318.93712 0.00601 0.00000 0.00000 0.00000 - C 3.77290 1.37960 10.39627 -0.00085 -0.03882 0.02457 1636.39938 774.91400 -172.06798 -0.02749 0.00000 0.00000 0.00000 - C 6.85205 2.33830 -0.30198 0.03810 0.01611 -0.00966 9.72714 511.33889 -79.58838 -0.00136 0.00000 0.00000 0.00000 - C 1.18209 2.28794 -0.52195 0.03627 0.02895 0.00483 707.68067 -909.70790 78.65381 0.00718 0.00000 0.00000 0.00000 - C 7.59075 3.58304 -0.37219 -0.00731 -0.02792 -0.01878 -385.55787 -32.03790 -105.63123 0.00025 0.00000 0.00000 0.00000 - C 0.48668 3.50583 -0.49276 0.00191 0.04813 0.00491 -181.14759 -179.21745 413.25957 -0.00845 0.00000 0.00000 0.00000 - C 1.62389 2.54461 10.19167 0.01053 0.00803 0.01516 -15.12590 -520.47866 1156.55854 0.02330 0.00000 0.00000 0.00000 - C 4.49629 2.60632 10.56404 0.02151 -0.05459 -0.02246 -666.40667 76.76118 -255.08973 0.01774 0.00000 0.00000 0.00000 - C 2.35654 3.74399 10.31042 0.00498 0.04088 0.00468 151.25918 -461.78394 -882.91684 -0.02092 0.00000 0.00000 0.00000 - C 3.81438 3.79015 10.51828 -0.05871 0.02086 -0.01728 686.91650 -444.31970 -54.21723 0.01881 0.00000 0.00000 0.00000 - C 2.60277 -0.07082 -0.24624 -0.01818 -0.07276 -0.01028 178.20615 -195.54370 537.32057 0.01687 0.00000 0.00000 0.00000 - C 5.44584 -0.04099 -0.19334 0.03986 0.00509 -0.00838 302.91963 609.27412 373.77502 0.01461 0.00000 0.00000 0.00000 - C 3.29325 1.09073 -0.15800 0.06123 0.07182 -0.00765 -553.86922 215.15745 140.60977 -0.00070 0.00000 0.00000 0.00000 - C 4.78658 1.19083 -0.04343 -0.05543 -0.02062 -0.01973 171.32302 318.17549 103.61575 -0.01253 0.00000 0.00000 0.00000 - C 5.93361 0.05049 10.51984 -0.03166 0.03988 -0.01317 351.01301 -104.73033 -1140.32298 0.01362 0.00000 0.00000 0.00000 - C 0.19991 0.14563 10.01343 0.02644 -0.01846 0.03071 -323.41431 291.97324 209.59694 0.00849 0.00000 0.00000 0.00000 - C 6.61765 1.28695 10.44248 0.01321 0.02934 -0.02426 262.65726 -170.20183 611.03706 -0.01111 0.00000 0.00000 0.00000 - C -0.48147 1.35468 10.17105 -0.02423 0.00494 0.01039 1021.00934 88.49880 218.56595 0.00905 0.00000 0.00000 0.00000 - C 2.64196 2.35199 -0.38574 -0.04055 -0.03825 0.01850 -680.68578 -485.08214 -553.67943 -0.00294 0.00000 0.00000 0.00000 - C 5.46646 2.41681 -0.11964 -0.01019 0.00456 -0.01850 -600.66422 483.83756 400.39403 0.00711 0.00000 0.00000 0.00000 - C 3.28962 3.55817 -0.21885 0.04459 0.05903 -0.00985 -195.42629 443.30685 -312.34776 -0.01240 0.00000 0.00000 0.00000 - C 4.76133 3.68233 -0.24616 -0.04088 -0.06223 0.03060 -376.77201 -29.01058 -1352.41025 -0.00932 0.00000 0.00000 0.00000 - C 5.92908 2.54388 10.43479 -0.00769 -0.00300 0.02078 212.57005 166.59836 39.76123 -0.01451 0.00000 0.00000 0.00000 - C 0.21898 2.58557 10.16872 -0.02119 0.01943 -0.01956 -234.31474 488.35061 735.73687 -0.00979 0.00000 0.00000 0.00000 - C 6.62875 3.78731 10.38612 0.00613 -0.02448 -0.01709 -35.28806 -329.71676 242.15988 0.01831 0.00000 0.00000 0.00000 - C -0.51722 3.85573 10.06448 0.02313 -0.04573 0.02837 237.64408 182.59149 -493.69663 -0.00816 0.00000 0.00000 0.00000 -32 -time= 417.000 (fs) Energy= -186.50707 (Hartree) Temperature= 401.815 (Given Temp.= 694.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.88475 -0.10835 -0.42720 -0.01395 0.00233 0.02504 -608.99077 -74.68036 -604.58103 0.00277 0.00000 0.00000 0.00000 - C 1.18026 -0.12044 -0.45080 0.01408 -0.03517 -0.00142 -1448.74509 136.60014 -565.69795 -0.00721 0.00000 0.00000 0.00000 - C 7.58752 1.09403 -0.49651 -0.01436 0.02935 0.01121 460.76708 -1043.17919 463.37766 -0.00479 0.00000 0.00000 0.00000 - C 0.49126 1.08138 -0.57711 -0.01932 -0.00242 0.01342 -400.48185 -61.14952 567.25219 0.01829 0.00000 0.00000 0.00000 - C 1.63224 0.09017 10.26035 0.00694 -0.01552 -0.02185 280.34525 154.37883 315.80371 -0.01294 0.00000 0.00000 0.00000 - C 4.48779 0.09287 10.46537 0.01403 0.03463 0.01129 -611.25912 312.65033 -209.89572 -0.01346 0.00000 0.00000 0.00000 - C 2.32575 1.32188 10.34700 0.03106 -0.00182 -0.01177 553.03014 -195.44631 274.74439 0.00382 0.00000 0.00000 0.00000 - C 3.78971 1.38595 10.39553 -0.01992 -0.04811 0.02303 1680.49053 634.64726 -73.95438 -0.02459 0.00000 0.00000 0.00000 - C 6.85374 2.34424 -0.30321 0.03223 0.00610 -0.00804 169.82836 593.82561 -122.38487 -0.00506 0.00000 0.00000 0.00000 - C 1.19089 2.27979 -0.52094 0.02205 0.03855 0.00485 880.41515 -814.77374 101.24920 0.00590 0.00000 0.00000 0.00000 - C 7.58648 3.58154 -0.37406 -0.00406 -0.02726 -0.01902 -427.46327 -150.08532 -187.45097 0.00354 0.00000 0.00000 0.00000 - C 0.48489 3.50601 -0.48830 0.00258 0.04266 0.00264 -178.43452 17.45098 445.96436 -0.01212 0.00000 0.00000 0.00000 - C 1.62418 2.53959 10.20420 0.01008 0.01227 0.01163 28.58961 -501.96986 1253.92157 0.02394 0.00000 0.00000 0.00000 - C 4.49033 2.60482 10.56047 0.03800 -0.05087 -0.02068 -595.63996 -149.98873 -356.70986 0.02179 0.00000 0.00000 0.00000 - C 2.35831 3.74095 10.30153 0.00571 0.04143 0.00890 176.55039 -303.75671 -888.95426 -0.02139 0.00000 0.00000 0.00000 - C 3.81899 3.78645 10.51699 -0.06772 0.02832 -0.01920 460.62923 -369.77125 -128.22593 0.01757 0.00000 0.00000 0.00000 - C 2.60384 -0.07589 -0.24114 -0.02591 -0.06236 -0.01322 107.10688 -506.44206 509.90087 0.01398 0.00000 0.00000 0.00000 - C 5.45063 -0.03450 -0.18985 0.02918 -0.00424 -0.01116 478.95176 648.36845 349.56954 0.01210 0.00000 0.00000 0.00000 - C 3.29011 1.09595 -0.15687 0.06067 0.06099 -0.00790 -313.20478 522.71329 112.64935 -0.00012 0.00000 0.00000 0.00000 - C 4.78602 1.19324 -0.04319 -0.05597 -0.01927 -0.01860 -56.22059 240.93569 23.90474 -0.01105 0.00000 0.00000 0.00000 - C 5.93590 0.05108 10.50756 -0.03546 0.03806 -0.00940 228.42691 59.52322 -1228.74835 0.01344 0.00000 0.00000 0.00000 - C 0.19769 0.14786 10.01688 0.03437 -0.02041 0.02983 -221.95941 223.06590 344.57723 0.00924 0.00000 0.00000 0.00000 - C 6.62091 1.28643 10.44775 0.01437 0.03070 -0.02715 325.72456 -52.08976 527.12001 -0.01299 0.00000 0.00000 0.00000 - C -0.47197 1.35580 10.17373 -0.03505 0.00740 0.01253 949.11007 111.79829 268.55748 0.01043 0.00000 0.00000 0.00000 - C 2.63325 2.34539 -0.39066 -0.02851 -0.02643 0.02082 -870.65477 -659.66144 -492.18875 -0.00160 0.00000 0.00000 0.00000 - C 5.45986 2.42198 -0.11629 -0.00190 0.00136 -0.02176 -660.92874 517.07472 334.49497 0.00802 0.00000 0.00000 0.00000 - C 3.28948 3.56521 -0.22248 0.03861 0.04565 -0.01144 -14.07949 703.84211 -362.71095 -0.01245 0.00000 0.00000 0.00000 - C 4.75574 3.67942 -0.25879 -0.03525 -0.04979 0.03428 -559.24179 -290.89434 -1263.43355 -0.01019 0.00000 0.00000 0.00000 - C 5.93094 2.54546 10.43607 -0.01006 -0.00724 0.02134 186.46552 158.87910 128.14651 -0.01573 0.00000 0.00000 0.00000 - C 0.21568 2.59141 10.17547 -0.01253 0.01427 -0.01997 -330.05818 584.10151 675.16434 -0.00872 0.00000 0.00000 0.00000 - C 6.62865 3.78289 10.38790 0.00886 -0.01870 -0.01982 -10.63810 -442.03178 177.58666 0.01865 0.00000 0.00000 0.00000 - C -0.51380 3.85569 10.06059 0.01721 -0.04438 0.03138 341.56899 -3.93505 -389.04821 -0.00906 0.00000 0.00000 0.00000 -32 -time= 418.000 (fs) Energy= -186.50792 (Hartree) Temperature= 433.676 (Given Temp.= 693.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.87788 -0.10902 -0.43239 -0.00730 0.00139 0.02658 -687.11439 -67.29802 -518.73747 0.00492 0.00000 0.00000 0.00000 - C 1.16590 -0.12050 -0.45670 0.02908 -0.03965 0.00333 -1436.01741 -6.76974 -589.77349 -0.00563 0.00000 0.00000 0.00000 - C 7.59167 1.08449 -0.49126 -0.02242 0.04126 0.01077 415.22070 -953.31690 525.35983 -0.00570 0.00000 0.00000 0.00000 - C 0.48631 1.08064 -0.57069 -0.01498 -0.00179 0.01157 -494.49359 -73.27302 641.83610 0.02242 0.00000 0.00000 0.00000 - C 1.63542 0.09111 10.26270 0.00661 -0.01703 -0.02304 318.48917 94.10373 234.16404 -0.01360 0.00000 0.00000 0.00000 - C 4.48207 0.09755 10.46368 0.02540 0.02855 0.01013 -571.91832 468.13732 -169.17550 -0.01399 0.00000 0.00000 0.00000 - C 2.33276 1.31979 10.34934 0.03011 0.00027 -0.01068 701.22621 -209.38168 234.14393 0.00107 0.00000 0.00000 0.00000 - C 3.80621 1.39048 10.39573 -0.03825 -0.05623 0.02102 1650.63577 452.88369 20.43257 -0.01990 0.00000 0.00000 0.00000 - C 6.85685 2.35063 -0.30481 0.02381 -0.00425 -0.00610 310.64184 638.47665 -160.03737 -0.00832 0.00000 0.00000 0.00000 - C 1.20090 2.27300 -0.51969 0.00433 0.04545 0.00476 1001.22903 -678.95529 124.89754 0.00470 0.00000 0.00000 0.00000 - C 7.58190 3.57884 -0.37680 -0.00027 -0.02409 -0.01904 -458.23631 -269.42204 -273.33028 0.00675 0.00000 0.00000 0.00000 - C 0.48316 3.50798 -0.48358 0.00295 0.03544 0.00016 -173.30432 197.20524 471.38810 -0.01539 0.00000 0.00000 0.00000 - C 1.62490 2.53493 10.21763 0.00970 0.01648 0.00788 71.85819 -466.49878 1342.97191 0.02308 0.00000 0.00000 0.00000 - C 4.48578 2.60114 10.55592 0.05108 -0.04188 -0.01842 -455.09579 -368.48492 -454.99756 0.02468 0.00000 0.00000 0.00000 - C 2.36037 3.73956 10.29273 0.00559 0.03990 0.01290 206.17930 -139.44530 -880.00542 -0.02060 0.00000 0.00000 0.00000 - C 3.82090 3.78383 10.51486 -0.07186 0.03309 -0.02071 190.91957 -262.65299 -212.97525 0.01475 0.00000 0.00000 0.00000 - C 2.60386 -0.08373 -0.23643 -0.02978 -0.04556 -0.01574 1.70484 -784.62145 470.72755 0.01016 0.00000 0.00000 0.00000 - C 5.45679 -0.02799 -0.18671 0.01556 -0.01423 -0.01368 616.85216 651.30047 313.91536 0.00890 0.00000 0.00000 0.00000 - C 3.28943 1.10391 -0.15604 0.05566 0.04404 -0.00833 -68.38076 795.63526 83.09042 -0.00013 0.00000 0.00000 0.00000 - C 4.78309 1.19492 -0.04372 -0.05316 -0.01667 -0.01752 -293.16009 167.71197 -53.45125 -0.00909 0.00000 0.00000 0.00000 - C 5.93677 0.05329 10.49448 -0.03624 0.03406 -0.00580 86.79110 221.28982 -1307.58109 0.01213 0.00000 0.00000 0.00000 - C 0.19685 0.14930 10.02169 0.04033 -0.02167 0.02876 -84.69955 144.46079 480.97234 0.00901 0.00000 0.00000 0.00000 - C 6.62488 1.28718 10.45205 0.01419 0.03046 -0.02949 396.53720 75.19728 429.99404 -0.01406 0.00000 0.00000 0.00000 - C -0.46365 1.35726 10.17703 -0.04353 0.00893 0.01418 832.26419 146.44199 329.83863 0.01129 0.00000 0.00000 0.00000 - C 2.62307 2.33747 -0.39487 -0.01289 -0.01182 0.02308 -1018.31779 -791.83156 -420.47423 0.00037 0.00000 0.00000 0.00000 - C 5.45295 2.42737 -0.11375 0.00606 -0.00338 -0.02463 -690.07197 539.35917 253.81813 0.00821 0.00000 0.00000 0.00000 - C 3.29095 3.57439 -0.22670 0.03009 0.02864 -0.01299 147.64945 918.13624 -422.37367 -0.01155 0.00000 0.00000 0.00000 - C 4.74849 3.67433 -0.27039 -0.02664 -0.03473 0.03750 -725.26043 -509.39620 -1159.89300 -0.01060 0.00000 0.00000 0.00000 - C 5.93244 2.54680 10.43829 -0.01157 -0.01105 0.02124 150.15580 133.52992 221.94371 -0.01577 0.00000 0.00000 0.00000 - C 0.21174 2.59804 10.18160 -0.00241 0.00710 -0.01975 -393.28905 662.75462 612.94314 -0.00682 0.00000 0.00000 0.00000 - C 6.62891 3.77755 10.38890 0.01003 -0.01041 -0.02198 26.22087 -534.75782 100.04575 0.01788 0.00000 0.00000 0.00000 - C -0.50955 3.85378 10.05789 0.01069 -0.04059 0.03388 424.78440 -190.51845 -269.67751 -0.00916 0.00000 0.00000 0.00000 -32 -time= 419.000 (fs) Energy= -186.50797 (Hartree) Temperature= 468.234 (Given Temp.= 693.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.87046 -0.10966 -0.43664 0.00047 0.00041 0.02751 -741.61963 -63.77503 -424.89437 0.00669 0.00000 0.00000 0.00000 - C 1.15226 -0.12224 -0.46266 0.04195 -0.04144 0.00787 -1363.41853 -173.76277 -596.17259 -0.00352 0.00000 0.00000 0.00000 - C 7.59502 1.07637 -0.48537 -0.02955 0.05089 0.01025 335.28534 -812.79834 588.88283 -0.00622 0.00000 0.00000 0.00000 - C 0.48057 1.07981 -0.56357 -0.00882 -0.00037 0.00973 -574.63614 -83.35496 712.73119 0.02487 0.00000 0.00000 0.00000 - C 1.63899 0.09137 10.26415 0.00640 -0.01688 -0.02373 357.31072 25.73238 145.38755 -0.01341 0.00000 0.00000 0.00000 - C 4.47723 0.10359 10.46235 0.03478 0.01974 0.00875 -484.86887 604.41509 -132.39132 -0.01334 0.00000 0.00000 0.00000 - C 2.34129 1.31763 10.35131 0.02688 0.00250 -0.00957 852.16364 -215.49126 197.33254 -0.00215 0.00000 0.00000 0.00000 - C 3.82168 1.39280 10.39683 -0.05489 -0.06219 0.01871 1546.91070 232.05050 109.58169 -0.01362 0.00000 0.00000 0.00000 - C 6.86107 2.35705 -0.30672 0.01350 -0.01466 -0.00389 421.55265 642.71867 -191.21835 -0.01094 0.00000 0.00000 0.00000 - C 1.21144 2.26789 -0.51820 -0.01637 0.04931 0.00459 1054.10475 -511.31234 149.25427 0.00359 0.00000 0.00000 0.00000 - C 7.57714 3.57504 -0.38043 0.00395 -0.01844 -0.01882 -475.24011 -380.06369 -362.86188 0.00971 0.00000 0.00000 0.00000 - C 0.48149 3.51151 -0.47870 0.00292 0.02679 -0.00251 -166.88937 353.09358 488.39810 -0.01801 0.00000 0.00000 0.00000 - C 1.62605 2.53079 10.23186 0.00960 0.02032 0.00392 115.15973 -413.33904 1422.64900 0.02074 0.00000 0.00000 0.00000 - C 4.48322 2.59557 10.55044 0.05965 -0.02807 -0.01588 -256.00923 -557.38844 -548.19164 0.02599 0.00000 0.00000 0.00000 - C 2.36274 3.73980 10.28417 0.00460 0.03647 0.01665 236.82020 23.54662 -856.21321 -0.01843 0.00000 0.00000 0.00000 - C 3.81985 3.78250 10.51179 -0.07058 0.03447 -0.02176 -104.70559 -132.59274 -307.43057 0.01048 0.00000 0.00000 0.00000 - C 2.60262 -0.09377 -0.23222 -0.03067 -0.02430 -0.01788 -123.48635 -1003.41265 420.83452 0.00561 0.00000 0.00000 0.00000 - C 5.46383 -0.02185 -0.18404 -0.00013 -0.02368 -0.01576 703.68589 613.98286 267.27323 0.00531 0.00000 0.00000 0.00000 - C 3.29106 1.11399 -0.15553 0.04714 0.02306 -0.00881 163.37744 1008.43200 50.96610 -0.00073 0.00000 0.00000 0.00000 - C 4.77782 1.19595 -0.04501 -0.04708 -0.01320 -0.01647 -526.90199 103.38035 -128.96814 -0.00698 0.00000 0.00000 0.00000 - C 5.93614 0.05702 10.48071 -0.03398 0.02830 -0.00233 -62.61589 372.22549 -1377.23033 0.00973 0.00000 0.00000 0.00000 - C 0.19767 0.14989 10.02787 0.04381 -0.02189 0.02757 82.00721 58.31111 618.60918 0.00769 0.00000 0.00000 0.00000 - C 6.62958 1.28924 10.45526 0.01258 0.02856 -0.03119 469.94531 205.92872 320.85343 -0.01423 0.00000 0.00000 0.00000 - C -0.45687 1.35915 10.18104 -0.04911 0.00912 0.01518 677.97640 189.05373 400.93119 0.01152 0.00000 0.00000 0.00000 - C 2.61199 2.32878 -0.39824 0.00547 0.00400 0.02505 -1107.78102 -868.98676 -337.94057 0.00303 0.00000 0.00000 0.00000 - C 5.44607 2.43281 -0.11216 0.01308 -0.00935 -0.02698 -688.46892 543.81649 159.04943 0.00764 0.00000 0.00000 0.00000 - C 3.29375 3.58510 -0.23162 0.01978 0.00954 -0.01419 279.33289 1070.40661 -491.60026 -0.00956 0.00000 0.00000 0.00000 - C 4.73986 3.66760 -0.28082 -0.01555 -0.01852 0.04013 -862.42302 -673.10327 -1042.32335 -0.01050 0.00000 0.00000 0.00000 - C 5.93351 2.54772 10.44148 -0.01201 -0.01397 0.02045 106.70174 91.66158 318.98667 -0.01449 0.00000 0.00000 0.00000 - C 0.20757 2.60519 10.18711 0.00856 -0.00202 -0.01885 -417.05374 715.54434 551.13682 -0.00409 0.00000 0.00000 0.00000 - C 6.62960 3.77157 10.38901 0.00956 -0.00029 -0.02359 69.30395 -597.07155 11.07565 0.01602 0.00000 0.00000 0.00000 - C -0.50471 3.85011 10.05653 0.00403 -0.03421 0.03573 484.47983 -367.84728 -136.49684 -0.00842 0.00000 0.00000 0.00000 -32 -time= 420.000 (fs) Energy= -186.50629 (Hartree) Temperature= 498.489 (Given Temp.= 693.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.86279 -0.11031 -0.43988 0.00906 -0.00052 0.02786 -767.01740 -64.40723 -324.69985 0.00800 0.00000 0.00000 0.00000 - C 1.13989 -0.12579 -0.46851 0.05233 -0.03983 0.01211 -1237.07616 -354.67225 -585.02008 -0.00116 0.00000 0.00000 0.00000 - C 7.59725 1.07008 -0.47883 -0.03538 0.05787 0.00956 223.21209 -628.51496 653.77157 -0.00638 0.00000 0.00000 0.00000 - C 0.47424 1.07893 -0.55577 -0.00132 0.00130 0.00800 -632.96622 -88.00893 780.03372 0.02553 0.00000 0.00000 0.00000 - C 1.64297 0.09093 10.26466 0.00638 -0.01507 -0.02389 397.45172 -44.39940 50.82628 -0.01235 0.00000 0.00000 0.00000 - C 4.47366 0.11069 10.46135 0.04180 0.00840 0.00718 -356.29559 709.83569 -100.42264 -0.01156 0.00000 0.00000 0.00000 - C 2.35125 1.31550 10.35296 0.02144 0.00470 -0.00838 996.81260 -212.91138 164.34261 -0.00570 0.00000 0.00000 0.00000 - C 3.83541 1.39258 10.39875 -0.06892 -0.06466 0.01633 1372.88094 -21.24785 192.41933 -0.00608 0.00000 0.00000 0.00000 - C 6.86601 2.36310 -0.30887 0.00204 -0.02486 -0.00161 493.95962 604.72486 -214.65351 -0.01274 0.00000 0.00000 0.00000 - C 1.22168 2.26466 -0.51646 -0.03899 0.05017 0.00437 1024.07218 -322.54371 174.11978 0.00251 0.00000 0.00000 0.00000 - C 7.57238 3.57033 -0.38498 0.00847 -0.01055 -0.01823 -476.15239 -471.75260 -455.47140 0.01225 0.00000 0.00000 0.00000 - C 0.47988 3.51630 -0.47374 0.00229 0.01698 -0.00529 -160.74549 478.94123 495.85481 -0.01970 0.00000 0.00000 0.00000 - C 1.62765 2.52736 10.24678 0.00996 0.02357 -0.00022 159.85575 -343.01564 1491.68048 0.01702 0.00000 0.00000 0.00000 - C 4.48308 2.58860 10.54409 0.06299 -0.01107 -0.01321 -14.29539 -696.13678 -635.26070 0.02545 0.00000 0.00000 0.00000 - C 2.36539 3.74158 10.27599 0.00270 0.03140 0.02004 264.94669 178.00088 -817.68024 -0.01487 0.00000 0.00000 0.00000 - C 3.81579 3.78258 10.50768 -0.06378 0.03248 -0.02224 -405.75285 7.66414 -410.39465 0.00512 0.00000 0.00000 0.00000 - C 2.60005 -0.10519 -0.22861 -0.02965 -0.00103 -0.01966 -257.19771 -1142.75180 361.08984 0.00056 0.00000 0.00000 0.00000 - C 5.47112 -0.01648 -0.18193 -0.01699 -0.03161 -0.01737 729.09678 536.92703 210.76713 0.00161 0.00000 0.00000 0.00000 - C 3.29474 1.12542 -0.15537 0.03611 0.00048 -0.00922 367.90401 1142.72929 15.74575 -0.00176 0.00000 0.00000 0.00000 - C 4.77038 1.19647 -0.04704 -0.03789 -0.00928 -0.01549 -744.58726 51.59486 -203.06316 -0.00497 0.00000 0.00000 0.00000 - C 5.93406 0.06207 10.46633 -0.02896 0.02133 0.00101 -207.99669 505.10838 -1437.83432 0.00633 0.00000 0.00000 0.00000 - C 0.20036 0.14957 10.03545 0.04453 -0.02094 0.02625 269.52587 -31.71402 757.55398 0.00527 0.00000 0.00000 0.00000 - C 6.63498 1.29258 10.45727 0.00948 0.02500 -0.03219 540.27342 333.80152 201.35404 -0.01348 0.00000 0.00000 0.00000 - C -0.45191 1.36150 10.18584 -0.05135 0.00776 0.01549 496.20804 234.42060 479.68011 0.01110 0.00000 0.00000 0.00000 - C 2.60073 2.31994 -0.40069 0.02531 0.01962 0.02648 -1125.61957 -884.22506 -244.90015 0.00624 0.00000 0.00000 0.00000 - C 5.43948 2.43806 -0.11165 0.01871 -0.01608 -0.02879 -658.81449 524.53370 51.32258 0.00627 0.00000 0.00000 0.00000 - C 3.29748 3.59660 -0.23731 0.00848 -0.01015 -0.01492 372.94977 1150.08793 -569.48314 -0.00638 0.00000 0.00000 0.00000 - C 4.73026 3.65984 -0.28993 -0.00250 -0.00255 0.04210 -959.73351 -775.91104 -911.77590 -0.00988 0.00000 0.00000 0.00000 - C 5.93411 2.54808 10.44565 -0.01127 -0.01565 0.01896 60.08005 36.22635 416.90293 -0.01190 0.00000 0.00000 0.00000 - C 0.20361 2.61252 10.19204 0.01976 -0.01285 -0.01726 -396.39017 733.43277 492.10572 -0.00061 0.00000 0.00000 0.00000 - C 6.63072 3.76537 10.38813 0.00764 0.01076 -0.02459 112.10249 -620.32734 -87.82276 0.01317 0.00000 0.00000 0.00000 - C -0.49952 3.84485 10.05662 -0.00249 -0.02520 0.03686 519.30890 -525.48922 8.91184 -0.00689 0.00000 0.00000 0.00000 -32 -time= 421.000 (fs) Energy= -186.50255 (Hartree) Temperature= 519.541 (Given Temp.= 692.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.85521 -0.11100 -0.44208 0.01785 -0.00130 0.02769 -758.63432 -69.09562 -219.91103 0.00878 0.00000 0.00000 0.00000 - C 1.12925 -0.13115 -0.47408 0.06006 -0.03437 0.01593 -1064.61002 -536.34301 -556.72922 0.00118 0.00000 0.00000 0.00000 - C 7.59808 1.06599 -0.47164 -0.03959 0.06198 0.00868 82.75902 -409.02336 719.46595 -0.00622 0.00000 0.00000 0.00000 - C 0.46761 1.07807 -0.54733 0.00679 0.00272 0.00626 -663.15710 -85.96094 844.08205 0.02449 0.00000 0.00000 0.00000 - C 1.64737 0.08983 10.26418 0.00640 -0.01162 -0.02345 439.80779 -109.63057 -47.87813 -0.01049 0.00000 0.00000 0.00000 - C 4.47172 0.11842 10.46061 0.04620 -0.00493 0.00540 -193.95880 772.84691 -74.07244 -0.00873 0.00000 0.00000 0.00000 - C 2.36251 1.31349 10.35431 0.01401 0.00674 -0.00717 1125.93196 -201.36276 135.42083 -0.00936 0.00000 0.00000 0.00000 - C 3.84677 1.38964 10.40144 -0.07933 -0.06234 0.01401 1135.78250 -294.60374 268.70496 0.00217 0.00000 0.00000 0.00000 - C 6.87122 2.36833 -0.31117 -0.00979 -0.03441 0.00062 521.77234 523.46183 -229.78393 -0.01362 0.00000 0.00000 0.00000 - C 1.23068 2.26342 -0.51447 -0.06153 0.04849 0.00422 899.56064 -123.61370 199.30238 0.00134 0.00000 0.00000 0.00000 - C 7.56779 3.56498 -0.39048 0.01302 -0.00096 -0.01734 -458.97436 -534.54782 -550.01026 0.01417 0.00000 0.00000 0.00000 - C 0.47831 3.52199 -0.46881 0.00098 0.00611 -0.00808 -157.35943 569.13272 492.82214 -0.02022 0.00000 0.00000 0.00000 - C 1.62973 2.52479 10.26226 0.01083 0.02594 -0.00458 208.05002 -256.98862 1548.76321 0.01206 0.00000 0.00000 0.00000 - C 4.48558 2.58091 10.53693 0.06070 0.00668 -0.01059 250.66362 -769.84794 -715.65241 0.02294 0.00000 0.00000 0.00000 - C 2.36826 3.74475 10.26834 -0.00008 0.02498 0.02295 286.61916 317.26424 -764.99505 -0.01002 0.00000 0.00000 0.00000 - C 3.80889 3.78402 10.50248 -0.05176 0.02764 -0.02217 -690.37254 144.87876 -520.11633 -0.00084 0.00000 0.00000 0.00000 - C 2.59613 -0.11711 -0.22569 -0.02747 0.02181 -0.02116 -392.16478 -1191.51797 292.26245 -0.00481 0.00000 0.00000 0.00000 - C 5.47798 -0.01223 -0.18047 -0.03390 -0.03747 -0.01838 685.82278 424.59286 145.73922 -0.00198 0.00000 0.00000 0.00000 - C 3.30009 1.13731 -0.15560 0.02322 -0.02130 -0.00953 534.40945 1189.20702 -22.49240 -0.00291 0.00000 0.00000 0.00000 - C 4.76104 1.19661 -0.04980 -0.02580 -0.00539 -0.01451 -933.24534 14.47735 -276.25844 -0.00315 0.00000 0.00000 0.00000 - C 5.93068 0.06821 10.45144 -0.02148 0.01380 0.00436 -338.13143 614.68370 -1489.47401 0.00210 0.00000 0.00000 0.00000 - C 0.20504 0.14836 10.04443 0.04232 -0.01877 0.02477 467.69181 -121.19297 897.62747 0.00184 0.00000 0.00000 0.00000 - C 6.64099 1.29710 10.45801 0.00492 0.01997 -0.03247 601.22408 452.17930 73.48607 -0.01185 0.00000 0.00000 0.00000 - C -0.44892 1.36426 10.19147 -0.04999 0.00485 0.01509 299.07683 276.24008 563.61151 0.01009 0.00000 0.00000 0.00000 - C 2.59011 2.31158 -0.40212 0.04494 0.03392 0.02727 -1062.69922 -835.88857 -142.81593 0.00967 0.00000 0.00000 0.00000 - C 5.43343 2.44283 -0.11233 0.02279 -0.02304 -0.03000 -605.55635 477.15758 -68.04267 0.00415 0.00000 0.00000 0.00000 - C 3.30171 3.60812 -0.24386 -0.00327 -0.02902 -0.01500 423.19618 1152.04644 -654.51290 -0.00209 0.00000 0.00000 0.00000 - C 4.72019 3.65167 -0.29763 0.01173 0.01209 0.04323 -1007.58342 -816.82814 -769.78072 -0.00878 0.00000 0.00000 0.00000 - C 5.93426 2.54780 10.45078 -0.00930 -0.01578 0.01671 14.89741 -28.32880 513.02261 -0.00815 0.00000 0.00000 0.00000 - C 0.20032 2.61960 10.19642 0.03051 -0.02496 -0.01500 -328.50659 707.81944 438.46765 0.00342 0.00000 0.00000 0.00000 - C 6.63221 3.75938 10.38618 0.00455 0.02173 -0.02499 148.65767 -599.07530 -194.88555 0.00952 0.00000 0.00000 0.00000 - C -0.49423 3.83833 10.05826 -0.00854 -0.01394 0.03721 529.03047 -652.13840 164.63291 -0.00470 0.00000 0.00000 0.00000 -32 -time= 422.000 (fs) Energy= -186.49721 (Hartree) Temperature= 530.884 (Given Temp.= 692.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.84806 -0.11177 -0.44320 0.02609 -0.00176 0.02710 -714.16169 -77.36347 -112.03208 0.00899 0.00000 0.00000 0.00000 - C 1.12070 -0.13818 -0.47920 0.06520 -0.02497 0.01932 -854.51685 -703.11481 -512.15026 0.00335 0.00000 0.00000 0.00000 - C 7.59727 1.06435 -0.46378 -0.04175 0.06307 0.00765 -80.87719 -164.14813 785.34992 -0.00575 0.00000 0.00000 0.00000 - C 0.46099 1.07729 -0.53828 0.01458 0.00358 0.00457 -661.47345 -77.96862 904.81802 0.02198 0.00000 0.00000 0.00000 - C 1.65221 0.08820 10.26269 0.00640 -0.00673 -0.02238 484.67628 -163.08272 -148.75846 -0.00799 0.00000 0.00000 0.00000 - C 4.47165 0.12626 10.46006 0.04784 -0.01961 0.00351 -6.95678 783.47945 -54.29950 -0.00500 0.00000 0.00000 0.00000 - C 2.37482 1.31168 10.35542 0.00489 0.00853 -0.00594 1230.82487 -181.09828 110.69375 -0.01284 0.00000 0.00000 0.00000 - C 3.85524 1.38394 10.40483 -0.08533 -0.05428 0.01194 847.29863 -569.54381 338.75289 0.01055 0.00000 0.00000 0.00000 - C 6.87624 2.37233 -0.31353 -0.02124 -0.04256 0.00265 501.70098 399.60136 -236.51772 -0.01360 0.00000 0.00000 0.00000 - C 1.23745 2.26418 -0.51221 -0.08131 0.04476 0.00433 676.58126 75.95521 225.21162 -0.00011 0.00000 0.00000 0.00000 - C 7.56357 3.55938 -0.39694 0.01722 0.00947 -0.01601 -422.69337 -560.31155 -645.52395 0.01534 0.00000 0.00000 0.00000 - C 0.47671 3.52817 -0.46402 -0.00106 -0.00551 -0.01078 -159.60852 618.09532 478.76566 -0.01939 0.00000 0.00000 0.00000 - C 1.63235 2.52321 10.27819 0.01210 0.02719 -0.00915 262.20484 -158.00531 1592.42647 0.00608 0.00000 0.00000 0.00000 - C 4.49075 2.57318 10.52904 0.05275 0.02249 -0.00813 516.93313 -772.96502 -789.42387 0.01852 0.00000 0.00000 0.00000 - C 2.37124 3.74910 10.26135 -0.00377 0.01756 0.02535 297.92486 435.55603 -699.29586 -0.00407 0.00000 0.00000 0.00000 - C 3.79952 3.78670 10.49614 -0.03513 0.02089 -0.02145 -936.79013 267.37610 -634.77197 -0.00683 0.00000 0.00000 0.00000 - C 2.59089 -0.12859 -0.22354 -0.02446 0.04207 -0.02238 -524.01389 -1147.92696 214.90065 -0.01028 0.00000 0.00000 0.00000 - C 5.48369 -0.00940 -0.17973 -0.04965 -0.04123 -0.01887 570.69113 283.80273 74.11590 -0.00531 0.00000 0.00000 0.00000 - C 3.30663 1.14879 -0.15623 0.00880 -0.04044 -0.00980 654.08085 1147.73990 -63.62361 -0.00369 0.00000 0.00000 0.00000 - C 4.75024 1.19654 -0.05329 -0.01118 -0.00205 -0.01354 -1080.05290 -7.65998 -348.70117 -0.00150 0.00000 0.00000 0.00000 - C 5.92625 0.07519 10.43612 -0.01209 0.00620 0.00764 -442.48836 697.90214 -1531.65109 -0.00271 0.00000 0.00000 0.00000 - C 0.21169 0.14631 10.05481 0.03729 -0.01555 0.02308 665.25334 -205.27411 1038.64145 -0.00243 0.00000 0.00000 0.00000 - C 6.64746 1.30265 10.45740 -0.00098 0.01369 -0.03202 646.44186 554.81530 -60.50941 -0.00946 0.00000 0.00000 0.00000 - C -0.44792 1.36734 10.19797 -0.04500 0.00056 0.01400 100.34173 307.94491 650.19418 0.00863 0.00000 0.00000 0.00000 - C 2.58094 2.30431 -0.40246 0.06210 0.04610 0.02726 -916.33505 -726.76804 -33.58612 0.01277 0.00000 0.00000 0.00000 - C 5.42809 2.44682 -0.11430 0.02521 -0.02959 -0.03064 -534.03170 399.37459 -197.34847 0.00141 0.00000 0.00000 0.00000 - C 3.30597 3.61888 -0.25130 -0.01493 -0.04578 -0.01441 426.59087 1076.50744 -744.39295 0.00299 0.00000 0.00000 0.00000 - C 4.71020 3.64368 -0.30382 0.02637 0.02469 0.04353 -999.08035 -799.01414 -618.70810 -0.00719 0.00000 0.00000 0.00000 - C 5.93402 2.54684 10.45682 -0.00598 -0.01404 0.01381 -23.72558 -96.01358 604.36730 -0.00347 0.00000 0.00000 0.00000 - C 0.19819 2.62592 10.20035 0.04012 -0.03750 -0.01215 -213.15781 631.31405 393.02203 0.00776 0.00000 0.00000 0.00000 - C 6.63395 3.75406 10.38310 0.00066 0.03164 -0.02482 173.89262 -531.75811 -308.25065 0.00534 0.00000 0.00000 0.00000 - C -0.48908 3.83095 10.06155 -0.01375 -0.00107 0.03682 514.52637 -737.44790 328.28541 -0.00208 0.00000 0.00000 0.00000 -32 -time= 423.000 (fs) Energy= -186.49136 (Hartree) Temperature= 537.174 (Given Temp.= 692.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.84172 -0.11265 -0.44323 0.03281 -0.00178 0.02621 -634.25102 -88.05167 -2.34995 0.00862 0.00000 0.00000 0.00000 - C 1.11455 -0.14657 -0.48372 0.06785 -0.01203 0.02222 -615.39348 -838.29229 -452.28689 0.00526 0.00000 0.00000 0.00000 - C 7.59467 1.06530 -0.45527 -0.04161 0.06100 0.00640 -260.55982 95.23287 850.88948 -0.00494 0.00000 0.00000 0.00000 - C 0.45471 1.07663 -0.52865 0.02115 0.00385 0.00291 -627.92925 -66.11604 962.37886 0.01836 0.00000 0.00000 0.00000 - C 1.65753 0.08622 10.26020 0.00623 -0.00066 -0.02067 532.20879 -198.38132 -249.56527 -0.00505 0.00000 0.00000 0.00000 - C 4.47360 0.13359 10.45965 0.04659 -0.03459 0.00148 194.72649 733.86850 -41.76881 -0.00057 0.00000 0.00000 0.00000 - C 2.38786 1.31015 10.35632 -0.00562 0.00997 -0.00472 1303.56933 -152.74293 90.30933 -0.01584 0.00000 0.00000 0.00000 - C 3.86047 1.37572 10.40886 -0.08619 -0.04042 0.01012 522.89732 -822.81665 403.47229 0.01845 0.00000 0.00000 0.00000 - C 6.88057 2.37470 -0.31588 -0.03151 -0.04842 0.00437 433.26212 236.85737 -235.34686 -0.01275 0.00000 0.00000 0.00000 - C 1.24107 2.26686 -0.50968 -0.09533 0.03950 0.00484 361.93090 268.15550 253.02756 -0.00200 0.00000 0.00000 0.00000 - C 7.55989 3.55394 -0.40434 0.02060 0.01966 -0.01422 -367.90133 -544.01629 -740.43808 0.01563 0.00000 0.00000 0.00000 - C 0.47500 3.53438 -0.45949 -0.00381 -0.01752 -0.01335 -170.84812 621.00670 453.48886 -0.01704 0.00000 0.00000 0.00000 - C 1.63559 2.52271 10.29440 0.01363 0.02725 -0.01387 324.40591 -49.88643 1621.17873 -0.00062 0.00000 0.00000 0.00000 - C 4.49837 2.56607 10.52047 0.03954 0.03422 -0.00589 761.52306 -710.69489 -857.18274 0.01250 0.00000 0.00000 0.00000 - C 2.37418 3.75439 10.25513 -0.00826 0.00953 0.02716 294.59971 528.16284 -621.89527 0.00263 0.00000 0.00000 0.00000 - C 3.78828 3.79037 10.48861 -0.01479 0.01324 -0.02011 -1124.77512 366.92571 -752.21219 -0.01236 0.00000 0.00000 0.00000 - C 2.58439 -0.13878 -0.22224 -0.02043 0.05815 -0.02337 -649.45276 -1018.85648 129.51783 -0.01561 0.00000 0.00000 0.00000 - C 5.48754 -0.00818 -0.17975 -0.06288 -0.04304 -0.01894 385.22582 121.75338 -2.42679 -0.00832 0.00000 0.00000 0.00000 - C 3.31382 1.15905 -0.15731 -0.00693 -0.05570 -0.01008 718.92316 1025.59847 -107.71437 -0.00362 0.00000 0.00000 0.00000 - C 4.73851 1.19637 -0.05750 0.00540 0.00031 -0.01255 -1172.97225 -16.59639 -420.63196 0.00007 0.00000 0.00000 0.00000 - C 5.92113 0.08273 10.42048 -0.00123 -0.00104 0.01081 -512.25068 753.65972 -1564.22763 -0.00778 0.00000 0.00000 0.00000 - C 0.22020 0.14351 10.06661 0.02968 -0.01156 0.02106 850.84956 -279.57230 1180.01892 -0.00721 0.00000 0.00000 0.00000 - C 6.65415 1.30901 10.45542 -0.00807 0.00652 -0.03088 669.66823 636.12511 -198.26466 -0.00647 0.00000 0.00000 0.00000 - C -0.44877 1.37057 10.20534 -0.03656 -0.00469 0.01233 -85.38472 323.37647 736.79660 0.00690 0.00000 0.00000 0.00000 - C 2.57401 2.29869 -0.40166 0.07427 0.05570 0.02634 -692.93190 -562.88791 80.07034 0.01488 0.00000 0.00000 0.00000 - C 5.42358 2.44974 -0.11765 0.02609 -0.03518 -0.03068 -450.21573 291.39107 -335.05463 -0.00175 0.00000 0.00000 0.00000 - C 3.30979 3.62817 -0.25967 -0.02601 -0.05938 -0.01317 381.61521 928.80222 -836.74847 0.00830 0.00000 0.00000 0.00000 - C 4.70090 3.63640 -0.30843 0.04032 0.03470 0.04305 -930.01287 -728.55937 -461.13079 -0.00508 0.00000 0.00000 0.00000 - C 5.93352 2.54524 10.46370 -0.00142 -0.01039 0.01020 -49.98035 -159.34028 688.23289 0.00180 0.00000 0.00000 0.00000 - C 0.19766 2.63091 10.20393 0.04784 -0.04947 -0.00885 -52.81207 499.71854 358.36850 0.01200 0.00000 0.00000 0.00000 - C 6.63579 3.74986 10.37884 -0.00366 0.03977 -0.02399 184.03559 -420.67291 -426.11327 0.00091 0.00000 0.00000 0.00000 - C -0.48430 3.82322 10.06652 -0.01771 0.01235 0.03575 478.23025 -773.15032 497.60845 0.00069 0.00000 0.00000 0.00000 -32 -time= 424.000 (fs) Energy= -186.48645 (Hartree) Temperature= 547.116 (Given Temp.= 691.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83649 -0.11364 -0.44214 0.03713 -0.00133 0.02521 -523.47127 -99.40208 108.29227 0.00766 0.00000 0.00000 0.00000 - C 1.11099 -0.15583 -0.48751 0.06800 0.00358 0.02462 -355.71875 -925.90812 -378.26359 0.00687 0.00000 0.00000 0.00000 - C 7.59019 1.06887 -0.44612 -0.03888 0.05575 0.00492 -447.81125 357.16375 915.32036 -0.00373 0.00000 0.00000 0.00000 - C 0.44905 1.07610 -0.51848 0.02579 0.00370 0.00129 -566.12595 -52.73393 1016.93704 0.01403 0.00000 0.00000 0.00000 - C 1.66335 0.08412 10.25672 0.00578 0.00622 -0.01842 581.90319 -209.85354 -347.86570 -0.00195 0.00000 0.00000 0.00000 - C 4.47760 0.13979 10.45927 0.04226 -0.04860 -0.00068 400.13382 619.94445 -37.32533 0.00425 0.00000 0.00000 0.00000 - C 2.40123 1.30898 10.35707 -0.01720 0.01103 -0.00350 1337.05926 -117.30428 74.36551 -0.01804 0.00000 0.00000 0.00000 - C 3.86229 1.36542 10.41350 -0.08149 -0.02184 0.00857 181.67150 -1029.70121 463.95082 0.02532 0.00000 0.00000 0.00000 - C 6.88376 2.37513 -0.31816 -0.03998 -0.05093 0.00572 319.15702 42.69432 -227.21039 -0.01120 0.00000 0.00000 0.00000 - C 1.24082 2.27133 -0.50684 -0.10103 0.03310 0.00586 -24.96630 446.86143 284.58614 -0.00439 0.00000 0.00000 0.00000 - C 7.55692 3.54909 -0.41267 0.02255 0.02848 -0.01188 -297.00151 -484.81110 -833.01252 0.01496 0.00000 0.00000 0.00000 - C 0.47306 3.54012 -0.45532 -0.00705 -0.02918 -0.01568 -194.44287 574.26848 416.98809 -0.01314 0.00000 0.00000 0.00000 - C 1.63955 2.52334 10.31074 0.01511 0.02608 -0.01858 396.25150 63.07187 1633.76450 -0.00766 0.00000 0.00000 0.00000 - C 4.50799 2.56010 10.51127 0.02183 0.04074 -0.00370 962.01811 -597.29604 -919.67561 0.00541 0.00000 0.00000 0.00000 - C 2.37691 3.76030 10.24979 -0.01331 0.00125 0.02836 272.63039 591.61998 -534.43801 0.00970 0.00000 0.00000 0.00000 - C 3.77591 3.79476 10.47991 0.00824 0.00540 -0.01819 -1236.63786 438.98507 -870.20740 -0.01702 0.00000 0.00000 0.00000 - C 2.57675 -0.14695 -0.22188 -0.01504 0.06900 -0.02412 -764.29700 -817.88795 36.47463 -0.02051 0.00000 0.00000 0.00000 - C 5.48890 -0.00873 -0.18058 -0.07237 -0.04322 -0.01878 136.44397 -54.72934 -82.55667 -0.01097 0.00000 0.00000 0.00000 - C 3.32103 1.16740 -0.15886 -0.02368 -0.06651 -0.01046 721.21581 835.29023 -155.03338 -0.00245 0.00000 0.00000 0.00000 - C 4.72650 1.19621 -0.06242 0.02307 0.00142 -0.01158 -1201.65204 -15.98609 -492.11498 0.00170 0.00000 0.00000 0.00000 - C 5.91573 0.09055 10.40461 0.01054 -0.00773 0.01374 -539.96024 782.38443 -1587.22987 -0.01268 0.00000 0.00000 0.00000 - C 0.23033 0.14010 10.07982 0.01993 -0.00717 0.01876 1013.60980 -340.66429 1320.84838 -0.01212 0.00000 0.00000 0.00000 - C 6.66080 1.31593 10.45205 -0.01602 -0.00111 -0.02903 664.96429 691.63337 -337.43220 -0.00309 0.00000 0.00000 0.00000 - C -0.45121 1.37375 10.21355 -0.02504 -0.01044 0.01015 -243.59924 317.79071 821.25827 0.00511 0.00000 0.00000 0.00000 - C 2.56992 2.29516 -0.39971 0.07925 0.06251 0.02451 -409.53073 -352.23213 194.90299 0.01550 0.00000 0.00000 0.00000 - C 5.41999 2.45129 -0.12245 0.02570 -0.03942 -0.03019 -359.73878 155.56472 -479.39936 -0.00505 0.00000 0.00000 0.00000 - C 3.31268 3.63536 -0.26896 -0.03589 -0.06904 -0.01125 288.48601 718.69557 -929.11510 0.01328 0.00000 0.00000 0.00000 - C 4.69289 3.63026 -0.31143 0.05235 0.04196 0.04186 -800.49373 -613.91335 -299.44955 -0.00256 0.00000 0.00000 0.00000 - C 5.93294 2.54314 10.47132 0.00428 -0.00489 0.00596 -58.17053 -210.21193 761.57127 0.00722 0.00000 0.00000 0.00000 - C 0.19913 2.63404 10.20730 0.05295 -0.05935 -0.00531 147.02656 312.66902 336.71503 0.01573 0.00000 0.00000 0.00000 - C 6.63756 3.74715 10.37338 -0.00791 0.04559 -0.02249 176.66862 -271.10504 -546.15512 -0.00345 0.00000 0.00000 0.00000 - C -0.48006 3.81567 10.07323 -0.01987 0.02486 0.03412 424.37820 -754.89698 670.50950 0.00326 0.00000 0.00000 0.00000 -32 -time= 425.000 (fs) Energy= -186.48382 (Hartree) Temperature= 570.905 (Given Temp.= 691.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83258 -0.11474 -0.43994 0.03831 -0.00029 0.02426 -390.21777 -109.53522 219.83256 0.00611 0.00000 0.00000 0.00000 - C 1.11015 -0.16535 -0.49042 0.06555 0.02042 0.02651 -84.35083 -952.78902 -291.28723 0.00816 0.00000 0.00000 0.00000 - C 7.58386 1.07497 -0.43634 -0.03357 0.04718 0.00317 -632.52221 609.11389 977.66111 -0.00202 0.00000 0.00000 0.00000 - C 0.44422 1.07571 -0.50780 0.02814 0.00348 -0.00028 -482.76150 -39.45334 1068.55651 0.00935 0.00000 0.00000 0.00000 - C 1.66968 0.08219 10.25230 0.00491 0.01345 -0.01558 632.73025 -193.07453 -441.51882 0.00106 0.00000 0.00000 0.00000 - C 4.48357 0.14422 10.45885 0.03483 -0.06007 -0.00294 596.99553 442.60441 -41.87106 0.00906 0.00000 0.00000 0.00000 - C 2.41448 1.30822 10.35770 -0.02947 0.01163 -0.00233 1324.99108 -75.97746 62.97844 -0.01921 0.00000 0.00000 0.00000 - C 3.86074 1.35373 10.41871 -0.07117 -0.00088 0.00708 -154.64869 -1168.74085 521.25003 0.03078 0.00000 0.00000 0.00000 - C 6.88541 2.37342 -0.32029 -0.04612 -0.04910 0.00653 164.58270 -170.72736 -213.31704 -0.00910 0.00000 0.00000 0.00000 - C 1.23628 2.27740 -0.50362 -0.09718 0.02572 0.00740 -453.27173 607.10192 322.30261 -0.00721 0.00000 0.00000 0.00000 - C 7.55477 3.54523 -0.42188 0.02255 0.03483 -0.00891 -215.14475 -386.38562 -921.00105 0.01329 0.00000 0.00000 0.00000 - C 0.47073 3.54489 -0.45162 -0.01041 -0.03946 -0.01773 -233.07467 476.97467 369.64029 -0.00785 0.00000 0.00000 0.00000 - C 1.64434 2.52511 10.32703 0.01621 0.02377 -0.02316 478.12010 176.22953 1629.37347 -0.01461 0.00000 0.00000 0.00000 - C 4.51897 2.55558 10.50150 0.00106 0.04223 -0.00153 1097.99437 -452.13104 -977.04141 -0.00203 0.00000 0.00000 0.00000 - C 2.37919 3.76654 10.24540 -0.01846 -0.00683 0.02897 228.71754 623.75094 -438.74738 0.01663 0.00000 0.00000 0.00000 - C 3.76333 3.79958 10.47005 0.03264 -0.00206 -0.01571 -1257.89665 481.75500 -986.58850 -0.02058 0.00000 0.00000 0.00000 - C 2.56813 -0.15259 -0.22252 -0.00784 0.07429 -0.02471 -862.57784 -563.24899 -63.83114 -0.02459 0.00000 0.00000 0.00000 - C 5.48727 -0.01113 -0.18224 -0.07692 -0.04207 -0.01855 -163.35083 -239.95941 -165.67899 -0.01323 0.00000 0.00000 0.00000 - C 3.32757 1.17332 -0.16092 -0.04072 -0.07272 -0.01089 653.81166 591.98792 -206.28422 -0.00025 0.00000 0.00000 0.00000 - C 4.71491 1.19610 -0.06805 0.04061 0.00114 -0.01067 -1158.64094 -10.68311 -563.37971 0.00349 0.00000 0.00000 0.00000 - C 5.91053 0.09841 10.38859 0.02258 -0.01373 0.01631 -519.90262 785.21206 -1601.13541 -0.01699 0.00000 0.00000 0.00000 - C 0.24177 0.13624 10.09442 0.00853 -0.00278 0.01619 1143.86094 -386.44172 1460.14029 -0.01674 0.00000 0.00000 0.00000 - C 6.66708 1.32311 10.44729 -0.02434 -0.00872 -0.02654 627.40054 718.33993 -475.45208 0.00046 0.00000 0.00000 0.00000 - C -0.45481 1.37663 10.22257 -0.01113 -0.01623 0.00764 -360.54820 288.07948 901.47141 0.00346 0.00000 0.00000 0.00000 - C 2.56899 2.29412 -0.39663 0.07599 0.06650 0.02180 -93.00114 -103.88336 307.41676 0.01445 0.00000 0.00000 0.00000 - C 5.41731 2.45125 -0.12873 0.02423 -0.04201 -0.02918 -267.39706 -4.03047 -628.77710 -0.00814 0.00000 0.00000 0.00000 - C 3.31417 3.63995 -0.27915 -0.04378 -0.07433 -0.00877 149.82435 459.40320 -1018.82127 0.01735 0.00000 0.00000 0.00000 - C 4.68674 3.62561 -0.31279 0.06113 0.04637 0.04009 -615.44533 -464.34123 -136.02666 0.00019 0.00000 0.00000 0.00000 - C 5.93251 2.54074 10.47953 0.01066 0.00210 0.00118 -42.71386 -240.41985 821.35794 0.01229 0.00000 0.00000 0.00000 - C 0.20291 2.63480 10.21060 0.05470 -0.06573 -0.00175 377.59856 75.91974 329.56751 0.01857 0.00000 0.00000 0.00000 - C 6.63907 3.74624 10.36672 -0.01169 0.04895 -0.02033 151.23015 -90.61989 -666.02735 -0.00744 0.00000 0.00000 0.00000 - C -0.47646 3.80883 10.08168 -0.01974 0.03501 0.03217 359.60884 -684.03022 845.23750 0.00529 0.00000 0.00000 0.00000 -32 -time= 426.000 (fs) Energy= -186.48427 (Hartree) Temperature= 617.292 (Given Temp.= 691.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83012 -0.11590 -0.43662 0.03602 0.00126 0.02340 -246.33900 -115.87679 332.75183 0.00394 0.00000 0.00000 0.00000 - C 1.11204 -0.17446 -0.49234 0.06014 0.03673 0.02790 189.02991 -910.78066 -192.64574 0.00902 0.00000 0.00000 0.00000 - C 7.57582 1.08334 -0.42598 -0.02588 0.03530 0.00121 -804.03649 837.09860 1036.63982 0.00030 0.00000 0.00000 0.00000 - C 0.44036 1.07544 -0.49663 0.02806 0.00355 -0.00178 -386.22242 -26.58598 1117.18617 0.00455 0.00000 0.00000 0.00000 - C 1.67651 0.08074 10.24702 0.00345 0.02050 -0.01232 682.97049 -145.16777 -527.96914 0.00376 0.00000 0.00000 0.00000 - C 4.49129 0.14631 10.45829 0.02428 -0.06742 -0.00528 772.15308 209.05455 -56.24620 0.01340 0.00000 0.00000 0.00000 - C 2.42710 1.30791 10.35826 -0.04201 0.01186 -0.00130 1262.04846 -30.31983 56.08224 -0.01918 0.00000 0.00000 0.00000 - C 3.85611 1.34146 10.42447 -0.05544 0.01951 0.00562 -462.95567 -1226.91796 575.54286 0.03457 0.00000 0.00000 0.00000 - C 6.88518 2.36955 -0.32225 -0.04968 -0.04237 0.00674 -22.89999 -386.40041 -195.58954 -0.00658 0.00000 0.00000 0.00000 - C 1.22743 2.28485 -0.49993 -0.08429 0.01738 0.00936 -885.55083 744.19039 368.67407 -0.01011 0.00000 0.00000 0.00000 - C 7.55347 3.54266 -0.43190 0.02028 0.03802 -0.00529 -129.76874 -257.01394 -1001.58677 0.01064 0.00000 0.00000 0.00000 - C 0.46785 3.54822 -0.44850 -0.01333 -0.04694 -0.01946 -287.96450 332.22257 311.87594 -0.00153 0.00000 0.00000 0.00000 - C 1.65003 2.52796 10.34310 0.01669 0.02038 -0.02749 568.98052 284.99366 1607.32239 -0.02099 0.00000 0.00000 0.00000 - C 4.53050 2.55263 10.49121 -0.02104 0.03967 0.00076 1153.60891 -294.52863 -1028.99950 -0.00908 0.00000 0.00000 0.00000 - C 2.38081 3.77278 10.24203 -0.02295 -0.01427 0.02907 161.24438 623.90068 -336.57262 0.02292 0.00000 0.00000 0.00000 - C 3.75155 3.80453 10.45906 0.05669 -0.00898 -0.01285 -1178.43644 495.47256 -1099.00296 -0.02294 0.00000 0.00000 0.00000 - C 2.55877 -0.15534 -0.22423 0.00137 0.07429 -0.02511 -935.94064 -275.19990 -171.32712 -0.02737 0.00000 0.00000 0.00000 - C 5.48231 -0.01542 -0.18476 -0.07590 -0.03977 -0.01832 -496.41577 -429.13614 -251.84108 -0.01500 0.00000 0.00000 0.00000 - C 3.33269 1.17644 -0.16354 -0.05682 -0.07448 -0.01130 511.97677 311.89410 -261.95150 0.00253 0.00000 0.00000 0.00000 - C 4.70450 1.19604 -0.07440 0.05633 -0.00058 -0.00992 -1040.81785 -6.35859 -634.75155 0.00541 0.00000 0.00000 0.00000 - C 5.90605 0.10604 10.37253 0.03426 -0.01896 0.01840 -448.59191 763.71699 -1606.67693 -0.02033 0.00000 0.00000 0.00000 - C 0.25410 0.13208 10.11039 -0.00388 0.00134 0.01338 1233.21515 -416.23138 1596.70461 -0.02062 0.00000 0.00000 0.00000 - C 6.67261 1.33026 10.44119 -0.03239 -0.01588 -0.02349 553.62241 714.89541 -609.84436 0.00394 0.00000 0.00000 0.00000 - C -0.45906 1.37896 10.23233 0.00425 -0.02169 0.00499 -424.44957 232.81309 975.83024 0.00212 0.00000 0.00000 0.00000 - C 2.57123 2.29585 -0.39249 0.06501 0.06762 0.01834 224.16355 172.63348 414.01112 0.01192 0.00000 0.00000 0.00000 - C 5.41554 2.44943 -0.13655 0.02193 -0.04279 -0.02764 -177.33113 -181.94485 -781.47451 -0.01066 0.00000 0.00000 0.00000 - C 3.31389 3.64161 -0.29018 -0.04867 -0.07518 -0.00565 -28.41094 166.34029 -1103.34852 0.02006 0.00000 0.00000 0.00000 - C 4.68288 3.62271 -0.31251 0.06531 0.04786 0.03772 -385.50827 -289.81295 27.30221 0.00288 0.00000 0.00000 0.00000 - C 5.93252 2.53831 10.48818 0.01703 0.01013 -0.00407 0.39661 -242.74746 864.63735 0.01657 0.00000 0.00000 0.00000 - C 0.20918 2.63281 10.21397 0.05262 -0.06740 0.00170 626.60315 -198.63736 337.56631 0.02021 0.00000 0.00000 0.00000 - C 6.64016 3.74736 10.35889 -0.01455 0.04977 -0.01756 108.78872 112.23326 -783.05615 -0.01083 0.00000 0.00000 0.00000 - C -0.47353 3.80316 10.09189 -0.01696 0.04147 0.03004 292.83807 -567.79902 1020.75704 0.00649 0.00000 0.00000 0.00000 -32 -time= 427.000 (fs) Energy= -186.48789 (Hartree) Temperature= 691.320 (Given Temp.= 690.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.82907 -0.11706 -0.43214 0.03040 0.00321 0.02259 -105.54456 -116.00641 447.58450 0.00119 0.00000 0.00000 0.00000 - C 1.11656 -0.18244 -0.49318 0.05124 0.05071 0.02871 452.51963 -798.41387 -83.65057 0.00933 0.00000 0.00000 0.00000 - C 7.56631 1.09360 -0.41507 -0.01604 0.02015 -0.00098 -951.63151 1026.12047 1090.83341 0.00324 0.00000 0.00000 0.00000 - C 0.43750 1.07531 -0.48500 0.02584 0.00420 -0.00321 -285.74430 -12.79478 1162.56971 -0.00025 0.00000 0.00000 0.00000 - C 1.68381 0.08008 10.24097 0.00128 0.02674 -0.00871 729.89452 -65.28859 -605.07823 0.00597 0.00000 0.00000 0.00000 - C 4.50041 0.14565 10.45748 0.01089 -0.06949 -0.00761 911.48873 -66.39751 -81.21241 0.01686 0.00000 0.00000 0.00000 - C 2.43854 1.30810 10.35879 -0.05427 0.01188 -0.00038 1143.99420 18.45046 53.26752 -0.01793 0.00000 0.00000 0.00000 - C 3.84892 1.32944 10.43074 -0.03501 0.03661 0.00408 -719.52259 -1202.40757 626.61048 0.03661 0.00000 0.00000 0.00000 - C 6.88284 2.36371 -0.32401 -0.05066 -0.03058 0.00631 -234.23084 -584.02585 -176.30783 -0.00373 0.00000 0.00000 0.00000 - C 1.21459 2.29338 -0.49567 -0.06445 0.00812 0.01147 -1284.21827 852.99811 425.77615 -0.01260 0.00000 0.00000 0.00000 - C 7.55297 3.54157 -0.44261 0.01565 0.03786 -0.00108 -50.05635 -108.24198 -1071.38151 0.00714 0.00000 0.00000 0.00000 - C 0.46427 3.54971 -0.44606 -0.01519 -0.05007 -0.02082 -357.98531 149.28258 244.30091 0.00525 0.00000 0.00000 0.00000 - C 1.65669 2.53180 10.35878 0.01624 0.01608 -0.03136 666.55114 384.74777 1567.07355 -0.02633 0.00000 0.00000 0.00000 - C 4.54170 2.55123 10.48047 -0.04222 0.03452 0.00323 1119.16005 -140.54317 -1074.48112 -0.01516 0.00000 0.00000 0.00000 - C 2.38152 3.77871 10.23974 -0.02573 -0.02057 0.02878 71.76972 593.04180 -229.45765 0.02817 0.00000 0.00000 0.00000 - C 3.74160 3.80934 10.44700 0.07851 -0.01524 -0.00981 -994.27327 480.91989 -1205.38791 -0.02417 0.00000 0.00000 0.00000 - C 2.54902 -0.15508 -0.22709 0.01252 0.06962 -0.02528 -974.44119 26.21815 -285.67657 -0.02839 0.00000 0.00000 0.00000 - C 5.47390 -0.02159 -0.18817 -0.06898 -0.03616 -0.01807 -841.13606 -617.75881 -341.27137 -0.01602 0.00000 0.00000 0.00000 - C 3.33564 1.17655 -0.16676 -0.07020 -0.07205 -0.01164 295.73075 11.43504 -322.13212 0.00512 0.00000 0.00000 0.00000 - C 4.69599 1.19595 -0.08147 0.06804 -0.00366 -0.00940 -851.67051 -9.11270 -706.73940 0.00726 0.00000 0.00000 0.00000 - C 5.90280 0.11324 10.35648 0.04473 -0.02336 0.02001 -324.81949 719.64654 -1604.82006 -0.02240 0.00000 0.00000 0.00000 - C 0.26686 0.12777 10.12768 -0.01658 0.00492 0.01033 1275.19998 -430.26328 1728.94892 -0.02341 0.00000 0.00000 0.00000 - C 6.67704 1.33708 10.43381 -0.03919 -0.02208 -0.02007 442.76721 681.51457 -738.12077 0.00712 0.00000 0.00000 0.00000 - C -0.46332 1.38048 10.24276 0.01993 -0.02645 0.00231 -426.53065 152.05819 1043.16213 0.00118 0.00000 0.00000 0.00000 - C 2.57633 2.30052 -0.38738 0.04822 0.06557 0.01439 509.92289 467.02445 511.26295 0.00851 0.00000 0.00000 0.00000 - C 5.41461 2.44571 -0.14590 0.01897 -0.04159 -0.02554 -92.90550 -371.65410 -935.40719 -0.01236 0.00000 0.00000 0.00000 - C 3.31153 3.64017 -0.30198 -0.04951 -0.07166 -0.00189 -235.75566 -143.97659 -1179.46211 0.02112 0.00000 0.00000 0.00000 - C 4.68161 3.62170 -0.31063 0.06399 0.04618 0.03467 -127.31727 -100.97625 188.25781 0.00520 0.00000 0.00000 0.00000 - C 5.93324 2.53619 10.49706 0.02242 0.01856 -0.00968 72.49899 -211.37039 888.35825 0.01963 0.00000 0.00000 0.00000 - C 0.21797 2.62788 10.21758 0.04657 -0.06371 0.00495 878.99881 -493.27407 360.77800 0.02055 0.00000 0.00000 0.00000 - C 6.64068 3.75064 10.34994 -0.01597 0.04817 -0.01420 52.36288 328.19944 -894.43532 -0.01342 0.00000 0.00000 0.00000 - C -0.47118 3.79896 10.10385 -0.01152 0.04347 0.02779 234.92381 -419.15158 1196.23786 0.00671 0.00000 0.00000 0.00000 -32 -time= 428.000 (fs) Energy= -186.49401 (Hartree) Temperature= 792.753 (Given Temp.= 690.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.82925 -0.11814 -0.42650 0.02210 0.00531 0.02165 18.14513 -107.89988 564.38075 -0.00214 0.00000 0.00000 0.00000 - C 1.12347 -0.18866 -0.49284 0.03838 0.06080 0.02893 690.81012 -621.58374 33.91487 0.00909 0.00000 0.00000 0.00000 - C 7.55566 1.10520 -0.40369 -0.00458 0.00213 -0.00323 -1064.56355 1159.99795 1138.33684 0.00665 0.00000 0.00000 0.00000 - C 0.43561 1.07536 -0.47296 0.02187 0.00554 -0.00451 -189.89178 4.36947 1204.05232 -0.00503 0.00000 0.00000 0.00000 - C 1.69151 0.08053 10.23427 -0.00165 0.03158 -0.00479 769.89332 44.79902 -670.59367 0.00757 0.00000 0.00000 0.00000 - C 4.51042 0.14201 10.45631 -0.00437 -0.06585 -0.00984 1000.74261 -363.65723 -117.23783 0.01915 0.00000 0.00000 0.00000 - C 2.44822 1.30879 10.35933 -0.06537 0.01174 0.00035 968.48672 69.63530 54.20958 -0.01548 0.00000 0.00000 0.00000 - C 3.83990 1.31839 10.43747 -0.01115 0.04866 0.00237 -901.76730 -1104.38232 673.56828 0.03695 0.00000 0.00000 0.00000 - C 6.87824 2.35630 -0.32559 -0.04928 -0.01440 0.00521 -459.72568 -741.07999 -157.94029 -0.00056 0.00000 0.00000 0.00000 - C 1.19841 2.30265 -0.49073 -0.04041 -0.00199 0.01344 -1617.77154 927.76713 494.47940 -0.01417 0.00000 0.00000 0.00000 - C 7.55311 3.54204 -0.45388 0.00887 0.03476 0.00368 13.82400 46.90471 -1126.65807 0.00295 0.00000 0.00000 0.00000 - C 0.45988 3.54915 -0.44438 -0.01548 -0.04765 -0.02181 -439.19540 -55.55088 167.74519 0.01194 0.00000 0.00000 0.00000 - C 1.66436 2.53651 10.37386 0.01471 0.01099 -0.03485 766.86437 471.01299 1508.56139 -0.03025 0.00000 0.00000 0.00000 - C 4.55163 2.55121 10.46935 -0.06028 0.02804 0.00586 993.46610 -1.07819 -1111.68122 -0.01984 0.00000 0.00000 0.00000 - C 2.38119 3.78405 10.23855 -0.02572 -0.02519 0.02823 -33.72387 534.07564 -118.50419 0.03201 0.00000 0.00000 0.00000 - C 3.73451 3.81373 10.43396 0.09596 -0.02100 -0.00681 -709.05425 439.19137 -1303.93963 -0.02442 0.00000 0.00000 0.00000 - C 2.53935 -0.15186 -0.23115 0.02521 0.06124 -0.02522 -967.58511 322.13347 -406.17328 -0.02735 0.00000 0.00000 0.00000 - C 5.46217 -0.02959 -0.19251 -0.05644 -0.03089 -0.01758 -1172.90958 -800.04876 -433.87849 -0.01596 0.00000 0.00000 0.00000 - C 3.33577 1.17362 -0.17063 -0.07878 -0.06568 -0.01176 12.62311 -292.93562 -386.63229 0.00668 0.00000 0.00000 0.00000 - C 4.68995 1.19570 -0.08927 0.07370 -0.00793 -0.00928 -604.01096 -25.02542 -779.98809 0.00871 0.00000 0.00000 0.00000 - C 5.90129 0.11979 10.34052 0.05300 -0.02679 0.02122 -150.85355 654.86523 -1596.08685 -0.02298 0.00000 0.00000 0.00000 - C 0.27951 0.12348 10.14622 -0.02886 0.00790 0.00709 1265.40751 -429.79412 1854.55844 -0.02482 0.00000 0.00000 0.00000 - C 6.68002 1.34328 10.42523 -0.04376 -0.02694 -0.01639 297.85260 620.33033 -857.99127 0.00982 0.00000 0.00000 0.00000 - C -0.46694 1.38095 10.25378 0.03447 -0.03040 -0.00022 -362.35139 47.33028 1102.34441 0.00063 0.00000 0.00000 0.00000 - C 2.58371 2.30819 -0.38142 0.02807 0.05976 0.01025 738.15345 766.66205 596.39807 0.00495 0.00000 0.00000 0.00000 - C 5.41444 2.44006 -0.15678 0.01540 -0.03825 -0.02287 -17.00840 -565.26378 -1087.75513 -0.01310 0.00000 0.00000 0.00000 - C 3.30697 3.63563 -0.31441 -0.04554 -0.06377 0.00257 -456.46180 -454.07053 -1243.30509 0.02047 0.00000 0.00000 0.00000 - C 4.68299 3.62260 -0.30719 0.05675 0.04093 0.03080 137.50512 89.72825 343.92522 0.00688 0.00000 0.00000 0.00000 - C 5.93495 2.53477 10.50596 0.02571 0.02674 -0.01548 170.81938 -142.79872 889.45363 0.02113 0.00000 0.00000 0.00000 - C 0.22914 2.62002 10.22157 0.03691 -0.05491 0.00798 1117.72389 -786.26849 398.81829 0.01969 0.00000 0.00000 0.00000 - C 6.64055 3.75612 10.33997 -0.01562 0.04428 -0.01037 -12.72198 547.64624 -996.87802 -0.01507 0.00000 0.00000 0.00000 - C -0.46921 3.79641 10.11755 -0.00387 0.04116 0.02539 197.27870 -255.01179 1370.49674 0.00592 0.00000 0.00000 0.00000 -32 -time= 429.000 (fs) Energy= -186.50115 (Hartree) Temperature= 915.083 (Given Temp.= 690.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83037 -0.11904 -0.41968 0.01213 0.00731 0.02041 112.48341 -90.42956 682.14770 -0.00596 0.00000 0.00000 0.00000 - C 1.13232 -0.19259 -0.49126 0.02150 0.06627 0.02852 885.20971 -393.16443 157.87533 0.00829 0.00000 0.00000 0.00000 - C 7.54433 1.11742 -0.39191 0.00791 -0.01796 -0.00541 -1133.28101 1222.77130 1177.44093 0.01025 0.00000 0.00000 0.00000 - C 0.43454 1.07564 -0.46055 0.01669 0.00742 -0.00568 -106.16242 28.00862 1240.77192 -0.00977 0.00000 0.00000 0.00000 - C 1.69949 0.08233 10.22705 -0.00537 0.03438 -0.00067 798.59176 180.46589 -721.93358 0.00848 0.00000 0.00000 0.00000 - C 4.52070 0.13542 10.45466 -0.02004 -0.05690 -0.01199 1028.65050 -659.07066 -164.31053 0.02018 0.00000 0.00000 0.00000 - C 2.45559 1.31002 10.35991 -0.07417 0.01155 0.00092 736.83521 122.53890 58.21096 -0.01195 0.00000 0.00000 0.00000 - C 3.82999 1.30890 10.44462 0.01404 0.05516 0.00051 -990.73078 -949.72495 714.83575 0.03567 0.00000 0.00000 0.00000 - C 6.87135 2.34794 -0.32702 -0.04581 0.00481 0.00344 -689.48340 -836.32663 -143.24339 0.00297 0.00000 0.00000 0.00000 - C 1.17977 2.31228 -0.48498 -0.01492 -0.01285 0.01504 -1863.68532 962.34974 574.25036 -0.01444 0.00000 0.00000 0.00000 - C 7.55363 3.54400 -0.46551 0.00044 0.02948 0.00878 52.01264 196.15530 -1163.32712 -0.00176 0.00000 0.00000 0.00000 - C 0.45463 3.54656 -0.44355 -0.01398 -0.03910 -0.02237 -525.01982 -259.67466 83.24008 0.01816 0.00000 0.00000 0.00000 - C 1.67301 2.54191 10.38817 0.01202 0.00538 -0.03781 864.66298 539.36139 1431.05418 -0.03243 0.00000 0.00000 0.00000 - C 4.55948 2.55239 10.45797 -0.07337 0.02123 0.00867 784.51205 117.50902 -1138.41019 -0.02301 0.00000 0.00000 0.00000 - C 2.37975 3.78857 10.23851 -0.02192 -0.02767 0.02753 -144.09590 452.27387 -4.59695 0.03415 0.00000 0.00000 0.00000 - C 3.73115 3.81744 10.42003 0.10721 -0.02632 -0.00406 -335.97609 370.73315 -1393.17630 -0.02383 0.00000 0.00000 0.00000 - C 2.53029 -0.14589 -0.23647 0.03867 0.05004 -0.02480 -905.77058 596.15737 -531.70976 -0.02421 0.00000 0.00000 0.00000 - C 5.44751 -0.03927 -0.19779 -0.03900 -0.02341 -0.01669 -1466.04974 -967.80705 -528.35686 -0.01448 0.00000 0.00000 0.00000 - C 3.33257 1.16778 -0.17517 -0.08079 -0.05555 -0.01153 -320.06029 -584.36826 -454.29624 0.00651 0.00000 0.00000 0.00000 - C 4.68674 1.19510 -0.09782 0.07161 -0.01325 -0.00950 -320.24536 -59.70392 -855.41326 0.00937 0.00000 0.00000 0.00000 - C 5.90195 0.12551 10.32472 0.05801 -0.02910 0.02219 66.36564 571.89604 -1580.29725 -0.02200 0.00000 0.00000 0.00000 - C 0.29153 0.11931 10.16593 -0.03995 0.01014 0.00361 1201.96500 -416.30587 1970.52181 -0.02469 0.00000 0.00000 0.00000 - C 6.68128 1.34863 10.41556 -0.04507 -0.03007 -0.01265 126.56329 535.12289 -967.08967 0.01188 0.00000 0.00000 0.00000 - C -0.46928 1.38016 10.26531 0.04642 -0.03335 -0.00245 -233.32441 -79.08259 1152.53001 0.00038 0.00000 0.00000 0.00000 - C 2.59262 2.31874 -0.37474 0.00665 0.04939 0.00619 891.12303 1055.01829 667.38880 0.00195 0.00000 0.00000 0.00000 - C 5.41491 2.43253 -0.16913 0.01125 -0.03266 -0.01964 47.37015 -753.27465 -1234.92797 -0.01298 0.00000 0.00000 0.00000 - C 3.30026 3.62819 -0.32731 -0.03646 -0.05141 0.00763 -670.27321 -744.89831 -1290.06189 0.01831 0.00000 0.00000 0.00000 - C 4.68682 3.62527 -0.30229 0.04383 0.03143 0.02597 383.95929 267.05181 490.14136 0.00780 0.00000 0.00000 0.00000 - C 5.93783 2.53440 10.51461 0.02597 0.03409 -0.02143 287.50970 -36.26993 865.19500 0.02088 0.00000 0.00000 0.00000 - C 0.24240 2.60947 10.22608 0.02443 -0.04193 0.01085 1325.67138 -1054.97497 451.07046 0.01785 0.00000 0.00000 0.00000 - C 6.63976 3.76372 10.32910 -0.01311 0.03825 -0.00610 -79.37292 760.35931 -1086.95153 -0.01571 0.00000 0.00000 0.00000 - C -0.46731 3.79549 10.13297 0.00504 0.03523 0.02272 190.04554 -92.69647 1541.42783 0.00415 0.00000 0.00000 0.00000 -32 -time= 430.000 (fs) Energy= -186.50726 (Hartree) Temperature= 1045.259 (Given Temp.= 689.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83206 -0.11968 -0.41169 0.00160 0.00893 0.01864 168.72466 -63.52977 798.50156 -0.01010 0.00000 0.00000 0.00000 - C 1.14247 -0.19390 -0.48841 0.00124 0.06702 0.02742 1015.17394 -130.47272 285.35552 0.00702 0.00000 0.00000 0.00000 - C 7.53283 1.12943 -0.37985 0.02063 -0.03868 -0.00734 -1149.88852 1200.91028 1206.56834 0.01356 0.00000 0.00000 0.00000 - C 0.43414 1.07624 -0.44784 0.01073 0.00956 -0.00670 -40.28592 60.58175 1271.57159 -0.01437 0.00000 0.00000 0.00000 - C 1.70761 0.08567 10.21948 -0.00989 0.03466 0.00365 811.18029 333.71872 -756.68937 0.00870 0.00000 0.00000 0.00000 - C 4.53060 0.12613 10.45244 -0.03404 -0.04381 -0.01391 989.42886 -928.65251 -222.26545 0.02007 0.00000 0.00000 0.00000 - C 2.46015 1.31179 10.36056 -0.07924 0.01134 0.00139 455.98706 176.75975 64.63488 -0.00759 0.00000 0.00000 0.00000 - C 3.82024 1.30131 10.45211 0.03795 0.05673 -0.00167 -975.14229 -758.57832 748.55410 0.03284 0.00000 0.00000 0.00000 - C 6.86221 2.33941 -0.32837 -0.04036 0.02504 0.00107 -913.51107 -852.94986 -135.04572 0.00682 0.00000 0.00000 0.00000 - C 1.15968 2.32178 -0.47835 0.01005 -0.02404 0.01615 -2009.04414 950.55143 663.15393 -0.01340 0.00000 0.00000 0.00000 - C 7.55419 3.54730 -0.47729 -0.00896 0.02297 0.01403 56.18949 329.38825 -1177.64895 -0.00665 0.00000 0.00000 0.00000 - C 0.44855 3.54219 -0.44363 -0.01095 -0.02493 -0.02242 -607.27280 -436.38077 -7.65130 0.02366 0.00000 0.00000 0.00000 - C 1.68254 2.54777 10.40152 0.00811 -0.00055 -0.04014 953.67141 585.93440 1334.48944 -0.03263 0.00000 0.00000 0.00000 - C 4.56457 2.55451 10.44644 -0.08018 0.01450 0.01172 509.14627 212.40976 -1152.09824 -0.02469 0.00000 0.00000 0.00000 - C 2.37732 3.79212 10.23962 -0.01387 -0.02760 0.02664 -243.06238 355.30989 111.49830 0.03444 0.00000 0.00000 0.00000 - C 3.73218 3.82020 10.40531 0.11081 -0.03130 -0.00169 102.24769 275.88108 -1471.88646 -0.02249 0.00000 0.00000 0.00000 - C 2.52247 -0.13755 -0.24307 0.05178 0.03677 -0.02406 -782.35693 833.96270 -660.04018 -0.01929 0.00000 0.00000 0.00000 - C 5.43055 -0.05037 -0.20401 -0.01761 -0.01311 -0.01516 -1695.60415 -1109.49053 -622.24601 -0.01131 0.00000 0.00000 0.00000 - C 3.32581 1.15933 -0.18040 -0.07528 -0.04196 -0.01093 -675.58687 -844.95554 -523.10831 0.00431 0.00000 0.00000 0.00000 - C 4.68643 1.19392 -0.10715 0.06147 -0.01934 -0.01010 -31.74355 -118.32870 -933.38475 0.00890 0.00000 0.00000 0.00000 - C 5.90510 0.13025 10.30915 0.05876 -0.03003 0.02301 314.47248 474.17511 -1556.37780 -0.01949 0.00000 0.00000 0.00000 - C 0.30239 0.11539 10.18666 -0.04904 0.01168 -0.00007 1086.26009 -391.87304 2072.79301 -0.02300 0.00000 0.00000 0.00000 - C 6.68070 1.35295 10.40493 -0.04238 -0.03121 -0.00899 -58.29543 431.70518 -1063.29685 0.01320 0.00000 0.00000 0.00000 - C -0.46975 1.37793 10.27724 0.05454 -0.03515 -0.00438 -47.46023 -223.50611 1193.05783 0.00028 0.00000 0.00000 0.00000 - C 2.60221 2.33184 -0.36751 -0.01470 0.03372 0.00240 958.59935 1310.33849 723.01058 0.00003 0.00000 0.00000 0.00000 - C 5.41588 2.42328 -0.18286 0.00641 -0.02481 -0.01584 97.00837 -924.55497 -1372.52272 -0.01222 0.00000 0.00000 0.00000 - C 3.29173 3.61823 -0.34046 -0.02265 -0.03436 0.01312 -853.95769 -995.07344 -1314.83804 0.01511 0.00000 0.00000 0.00000 - C 4.69269 3.62939 -0.29607 0.02627 0.01716 0.02006 586.16663 411.65327 621.51903 0.00793 0.00000 0.00000 0.00000 - C 5.94193 2.53547 10.52274 0.02268 0.03999 -0.02751 409.96958 106.20040 812.83708 0.01885 0.00000 0.00000 0.00000 - C 0.25727 2.59668 10.23125 0.01018 -0.02626 0.01360 1487.48069 -1278.78387 516.81135 0.01535 0.00000 0.00000 0.00000 - C 6.63838 3.77328 10.31750 -0.00828 0.03013 -0.00147 -138.25794 955.56806 -1160.78285 -0.01531 0.00000 0.00000 0.00000 - C -0.46511 3.79601 10.15002 0.01402 0.02694 0.01961 219.76301 52.08161 1705.52645 0.00148 0.00000 0.00000 0.00000 -32 -time= 431.000 (fs) Energy= -186.51012 (Hartree) Temperature= 1164.903 (Given Temp.= 689.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83388 -0.11996 -0.40259 -0.00839 0.00987 0.01617 182.36236 -28.46061 909.67108 -0.01420 0.00000 0.00000 0.00000 - C 1.15309 -0.19243 -0.48428 -0.02090 0.06376 0.02572 1061.82003 146.97455 412.66113 0.00533 0.00000 0.00000 0.00000 - C 7.52173 1.14030 -0.36760 0.03248 -0.05788 -0.00887 -1109.68962 1086.69168 1224.76699 0.01606 0.00000 0.00000 0.00000 - C 0.43418 1.07728 -0.43489 0.00446 0.01152 -0.00758 3.37954 103.39527 1295.11850 -0.01859 0.00000 0.00000 0.00000 - C 1.71563 0.09061 10.21176 -0.01508 0.03208 0.00812 802.53798 493.52638 -772.15238 0.00830 0.00000 0.00000 0.00000 - C 4.53946 0.11462 10.44954 -0.04432 -0.02780 -0.01565 886.14943 -1151.32644 -290.01249 0.01901 0.00000 0.00000 0.00000 - C 2.46155 1.31411 10.36129 -0.07894 0.01113 0.00186 140.29830 231.82584 73.11398 -0.00274 0.00000 0.00000 0.00000 - C 3.81169 1.29581 10.45983 0.05772 0.05457 -0.00424 -854.75146 -550.14863 772.01458 0.02851 0.00000 0.00000 0.00000 - C 6.85100 2.33159 -0.32973 -0.03260 0.04380 -0.00179 -1120.99973 -782.09045 -136.05484 0.01078 0.00000 0.00000 0.00000 - C 1.13920 2.33066 -0.47077 0.03314 -0.03493 0.01668 -2048.50028 887.86070 758.29693 -0.01130 0.00000 0.00000 0.00000 - C 7.55439 3.55169 -0.48895 -0.01860 0.01615 0.01920 20.72039 439.73317 -1166.48904 -0.01125 0.00000 0.00000 0.00000 - C 0.44177 3.53660 -0.44465 -0.00693 -0.00651 -0.02190 -678.21232 -559.33310 -102.55027 0.02816 0.00000 0.00000 0.00000 - C 1.69281 2.55384 10.41371 0.00308 -0.00652 -0.04169 1026.78416 607.48965 1219.53176 -0.03081 0.00000 0.00000 0.00000 - C 4.56648 2.55734 10.43495 -0.08016 0.00799 0.01500 191.65015 282.22362 -1149.61216 -0.02502 0.00000 0.00000 0.00000 - C 2.37420 3.79466 10.24191 -0.00196 -0.02477 0.02543 -311.44045 253.33676 228.41197 0.03286 0.00000 0.00000 0.00000 - C 3.73791 3.82175 10.38992 0.10617 -0.03577 0.00030 573.90398 155.08611 -1539.04245 -0.02035 0.00000 0.00000 0.00000 - C 2.51651 -0.12732 -0.25095 0.06298 0.02204 -0.02298 -595.76450 1023.09068 -788.47803 -0.01312 0.00000 0.00000 0.00000 - C 5.41216 -0.06247 -0.21113 0.00633 0.00034 -0.01298 -1838.97724 -1210.00531 -711.58134 -0.00643 0.00000 0.00000 0.00000 - C 3.31561 1.14877 -0.18631 -0.06253 -0.02514 -0.00996 -1020.68180 -1056.42946 -590.55868 0.00029 0.00000 0.00000 0.00000 - C 4.68869 1.19187 -0.11730 0.04429 -0.02584 -0.01087 226.32726 -204.76015 -1014.07748 0.00708 0.00000 0.00000 0.00000 - C 5.91085 0.13392 10.29393 0.05452 -0.02952 0.02383 575.21837 366.81123 -1522.73832 -0.01565 0.00000 0.00000 0.00000 - C 0.31163 0.11181 10.20823 -0.05551 0.01252 -0.00375 923.67656 -358.55883 2156.93513 -0.01988 0.00000 0.00000 0.00000 - C 6.67831 1.35612 10.39348 -0.03549 -0.03015 -0.00535 -239.44041 317.63109 -1144.56134 0.01368 0.00000 0.00000 0.00000 - C -0.46794 1.37412 10.28947 0.05801 -0.03565 -0.00597 180.72995 -380.92447 1223.19733 0.00024 0.00000 0.00000 0.00000 - C 2.61156 2.34690 -0.35989 -0.03544 0.01237 -0.00085 935.67810 1506.00170 762.59141 -0.00054 0.00000 0.00000 0.00000 - C 5.41716 2.41261 -0.19781 0.00078 -0.01508 -0.01160 128.04035 -1066.91265 -1495.32139 -0.01103 0.00000 0.00000 0.00000 - C 3.28188 3.60643 -0.35359 -0.00503 -0.01257 0.01870 -984.29420 -1180.56366 -1313.09336 0.01148 0.00000 0.00000 0.00000 - C 4.69990 3.63440 -0.28876 0.00562 -0.00191 0.01318 720.91826 500.83065 731.44284 0.00727 0.00000 0.00000 0.00000 - C 5.94715 2.53826 10.53004 0.01599 0.04388 -0.03364 522.40258 279.22209 729.89609 0.01518 0.00000 0.00000 0.00000 - C 0.27319 2.58226 10.23720 -0.00468 -0.00952 0.01620 1591.07773 -1441.70450 595.23588 0.01247 0.00000 0.00000 0.00000 - C 6.63659 3.78450 10.30535 -0.00110 0.02008 0.00338 -178.80335 1121.63111 -1214.31330 -0.01393 0.00000 0.00000 0.00000 - C -0.46223 3.79769 10.16860 0.02188 0.01751 0.01602 287.87987 167.85596 1857.75129 -0.00187 0.00000 0.00000 0.00000 -32 -time= 432.000 (fs) Energy= -186.50791 (Hartree) Temperature= 1254.336 (Given Temp.= 689.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83542 -0.11984 -0.39249 -0.01692 0.01012 0.01295 153.69579 12.06739 1010.67350 -0.01783 0.00000 0.00000 0.00000 - C 1.16322 -0.18822 -0.47892 -0.04272 0.05747 0.02354 1012.31742 420.66421 535.85443 0.00311 0.00000 0.00000 0.00000 - C 7.51160 1.14912 -0.35528 0.04214 -0.07309 -0.00995 -1013.13113 882.39411 1231.77205 0.01729 0.00000 0.00000 0.00000 - C 0.43440 1.07883 -0.42179 -0.00176 0.01284 -0.00824 22.29407 155.63921 1310.07892 -0.02205 0.00000 0.00000 0.00000 - C 1.72331 0.09707 10.20410 -0.02084 0.02634 0.01283 768.15131 646.41852 -765.95253 0.00743 0.00000 0.00000 0.00000 - C 4.54677 0.10152 10.44588 -0.04927 -0.00998 -0.01716 731.67850 -1310.03338 -366.39250 0.01717 0.00000 0.00000 0.00000 - C 2.45969 1.31698 10.36213 -0.07213 0.01082 0.00244 -186.86995 287.05498 83.59303 0.00224 0.00000 0.00000 0.00000 - C 3.80526 1.29241 10.46765 0.07082 0.04992 -0.00733 -642.70613 -340.38455 782.08186 0.02273 0.00000 0.00000 0.00000 - C 6.83801 2.32533 -0.33122 -0.02201 0.05851 -0.00498 -1298.76183 -626.04249 -148.52770 0.01450 0.00000 0.00000 0.00000 - C 1.11936 2.33839 -0.46221 0.05341 -0.04455 0.01671 -1983.13101 772.96845 855.95830 -0.00857 0.00000 0.00000 0.00000 - C 7.55383 3.55693 -0.50023 -0.02765 0.00972 0.02408 -56.81463 523.63277 -1127.92486 -0.01515 0.00000 0.00000 0.00000 - C 0.43445 3.53053 -0.44664 -0.00257 0.01392 -0.02082 -731.90930 -606.98696 -198.47711 0.03140 0.00000 0.00000 0.00000 - C 1.70358 2.55986 10.42459 -0.00301 -0.01226 -0.04248 1076.93633 602.04652 1088.16817 -0.02708 0.00000 0.00000 0.00000 - C 4.56510 2.56060 10.42367 -0.07341 0.00163 0.01840 -138.81843 326.07568 -1128.09738 -0.02411 0.00000 0.00000 0.00000 - C 2.37089 3.79624 10.24534 0.01273 -0.01917 0.02365 -330.92545 158.23389 343.70692 0.02955 0.00000 0.00000 0.00000 - C 3.74833 3.82185 10.37399 0.09351 -0.03958 0.00203 1041.60567 10.11337 -1593.52858 -0.01728 0.00000 0.00000 0.00000 - C 2.51299 -0.11579 -0.26009 0.07043 0.00612 -0.02172 -352.19748 1152.90217 -913.77788 -0.00623 0.00000 0.00000 0.00000 - C 5.39337 -0.07499 -0.21905 0.03130 0.01663 -0.01018 -1878.87018 -1252.37687 -791.98944 -0.00013 0.00000 0.00000 0.00000 - C 3.30240 1.13676 -0.19285 -0.04378 -0.00562 -0.00858 -1320.83149 -1200.50829 -653.88509 -0.00482 0.00000 0.00000 0.00000 - C 4.69290 1.18866 -0.12826 0.02248 -0.03220 -0.01162 420.97769 -320.95690 -1096.55128 0.00392 0.00000 0.00000 0.00000 - C 5.91911 0.13647 10.27915 0.04505 -0.02743 0.02466 825.56648 255.82469 -1477.55717 -0.01071 0.00000 0.00000 0.00000 - C 0.31886 0.10862 10.23042 -0.05864 0.01271 -0.00728 723.48647 -318.86297 2219.23752 -0.01554 0.00000 0.00000 0.00000 - C 6.67433 1.35815 10.38140 -0.02481 -0.02678 -0.00167 -397.46144 202.20885 -1208.54547 0.01315 0.00000 0.00000 0.00000 - C -0.46363 1.36867 10.30189 0.05657 -0.03466 -0.00733 431.48288 -544.78953 1242.32607 0.00026 0.00000 0.00000 0.00000 - C 2.61977 2.36303 -0.35202 -0.05542 -0.01420 -0.00349 820.39771 1612.58042 786.60231 0.00012 0.00000 0.00000 0.00000 - C 5.41852 2.40092 -0.21379 -0.00584 -0.00415 -0.00708 135.98487 -1169.03098 -1598.30464 -0.00945 0.00000 0.00000 0.00000 - C 3.27147 3.59367 -0.36641 0.01495 0.01332 0.02389 -1041.05503 -1276.21006 -1281.92227 0.00792 0.00000 0.00000 0.00000 - C 4.70760 3.63951 -0.28063 -0.01633 -0.02485 0.00567 770.68354 510.92920 813.38840 0.00595 0.00000 0.00000 0.00000 - C 5.95324 2.54300 10.53618 0.00666 0.04531 -0.03982 608.65277 474.02652 614.68455 0.01011 0.00000 0.00000 0.00000 - C 0.28948 2.56692 10.24405 -0.01905 0.00707 0.01858 1629.00882 -1533.97254 684.97266 0.00947 0.00000 0.00000 0.00000 - C 6.63469 3.79696 10.29291 0.00822 0.00825 0.00832 -189.86424 1246.75538 -1244.07249 -0.01172 0.00000 0.00000 0.00000 - C -0.45833 3.80016 10.18852 0.02757 0.00785 0.01203 390.42739 247.61920 1992.40769 -0.00567 0.00000 0.00000 0.00000 -32 -time= 433.000 (fs) Energy= -186.49996 (Hartree) Temperature= 1298.573 (Given Temp.= 688.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83629 -0.11929 -0.38153 -0.02354 0.00964 0.00911 87.42458 54.92633 1096.18554 -0.02050 0.00000 0.00000 0.00000 - C 1.17186 -0.18147 -0.47241 -0.06169 0.04928 0.02114 864.20199 674.91649 651.18958 0.00018 0.00000 0.00000 0.00000 - C 7.50293 1.15515 -0.34300 0.04843 -0.08213 -0.01063 -867.41640 602.71663 1227.94670 0.01690 0.00000 0.00000 0.00000 - C 0.43455 1.08098 -0.40863 -0.00758 0.01308 -0.00864 15.63165 214.32156 1315.87065 -0.02421 0.00000 0.00000 0.00000 - C 1.73036 0.10484 10.19674 -0.02685 0.01761 0.01762 704.39779 776.94059 -735.71676 0.00618 0.00000 0.00000 0.00000 - C 4.55225 0.08760 10.44138 -0.04821 0.00881 -0.01841 547.42505 -1392.31208 -449.72578 0.01472 0.00000 0.00000 0.00000 - C 2.45473 1.32039 10.36309 -0.05852 0.01041 0.00333 -495.40120 341.33361 96.42521 0.00704 0.00000 0.00000 0.00000 - C 3.80161 1.29099 10.47540 0.07592 0.04365 -0.01095 -365.15773 -141.30840 775.42171 0.01551 0.00000 0.00000 0.00000 - C 6.82370 2.32133 -0.33296 -0.00803 0.06709 -0.00822 -1431.15721 -399.71966 -174.02280 0.01758 0.00000 0.00000 0.00000 - C 1.10116 2.34449 -0.45268 0.07013 -0.05162 0.01625 -1820.00300 609.73718 952.47942 -0.00564 0.00000 0.00000 0.00000 - C 7.55208 3.56274 -0.51085 -0.03542 0.00394 0.02857 -174.61334 580.56128 -1061.58898 -0.01811 0.00000 0.00000 0.00000 - C 0.42680 3.52486 -0.44956 0.00168 0.03383 -0.01926 -765.23223 -567.26355 -292.01876 0.03326 0.00000 0.00000 0.00000 - C 1.71455 2.56555 10.43403 -0.00989 -0.01743 -0.04240 1097.51871 569.11050 943.38282 -0.02163 0.00000 0.00000 0.00000 - C 4.56058 2.56403 10.41281 -0.06068 -0.00480 0.02177 -451.25216 342.96133 -1085.61174 -0.02197 0.00000 0.00000 0.00000 - C 2.36802 3.79707 10.24988 0.02845 -0.01116 0.02110 -287.64916 82.64397 453.58729 0.02475 0.00000 0.00000 0.00000 - C 3.76299 3.82029 10.35765 0.07388 -0.04231 0.00365 1466.34836 -155.75985 -1634.14692 -0.01314 0.00000 0.00000 0.00000 - C 2.51231 -0.10365 -0.27042 0.07225 -0.01081 -0.02048 -67.30823 1214.14507 -1033.13740 0.00082 0.00000 0.00000 0.00000 - C 5.37532 -0.08720 -0.22764 0.05542 0.03451 -0.00704 -1805.33933 -1221.15433 -859.16384 0.00709 0.00000 0.00000 0.00000 - C 3.28695 1.12415 -0.19995 -0.02089 0.01596 -0.00691 -1545.31455 -1261.11077 -710.07912 -0.01004 0.00000 0.00000 0.00000 - C 4.69818 1.18400 -0.14005 -0.00088 -0.03749 -0.01222 528.37838 -466.01944 -1179.14062 -0.00033 0.00000 0.00000 0.00000 - C 5.92951 0.13796 10.26495 0.03095 -0.02383 0.02547 1040.19853 148.56679 -1419.56060 -0.00488 0.00000 0.00000 0.00000 - C 0.32386 0.10587 10.25299 -0.05811 0.01229 -0.01070 499.64777 -275.31745 2257.06966 -0.01013 0.00000 0.00000 0.00000 - C 6.66919 1.35911 10.36887 -0.01133 -0.02105 0.00214 -513.82203 95.98919 -1252.82782 0.01154 0.00000 0.00000 0.00000 - C -0.45681 1.36160 10.31439 0.05050 -0.03198 -0.00855 682.32961 -707.11596 1249.82306 0.00035 0.00000 0.00000 0.00000 - C 2.62590 2.37905 -0.34406 -0.07434 -0.04429 -0.00542 613.07806 1602.66742 796.18684 0.00152 0.00000 0.00000 0.00000 - C 5.41968 2.38870 -0.23056 -0.01354 0.00703 -0.00243 115.72342 -1222.47612 -1677.30195 -0.00742 0.00000 0.00000 0.00000 - C 3.26137 3.58107 -0.37862 0.03556 0.04162 0.02825 -1010.32767 -1259.64329 -1221.12575 0.00473 0.00000 0.00000 0.00000 - C 4.71486 3.64373 -0.27200 -0.03761 -0.04966 -0.00210 725.92120 422.32910 862.24299 0.00417 0.00000 0.00000 0.00000 - C 5.95979 2.54979 10.54085 -0.00394 0.04379 -0.04583 655.39799 678.84667 466.45671 0.00397 0.00000 0.00000 0.00000 - C 0.30547 2.55141 10.25189 -0.03185 0.02251 0.02066 1599.29870 -1551.55837 784.08564 0.00638 0.00000 0.00000 0.00000 - C 6.63308 3.81016 10.28044 0.01926 -0.00506 0.01324 -161.16213 1319.82817 -1247.49985 -0.00881 0.00000 0.00000 0.00000 - C -0.45315 3.80305 10.20957 0.03045 -0.00146 0.00786 518.23460 288.21741 2104.31487 -0.00989 0.00000 0.00000 0.00000 -32 -time= 434.000 (fs) Energy= -186.48728 (Hartree) Temperature= 1293.523 (Given Temp.= 688.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83621 -0.11833 -0.36991 -0.02817 0.00857 0.00484 -8.93866 96.64674 1161.79404 -0.02183 0.00000 0.00000 0.00000 - C 1.17813 -0.17249 -0.46485 -0.07546 0.03991 0.01875 627.62067 898.13562 756.02267 -0.00350 0.00000 0.00000 0.00000 - C 7.49607 1.15789 -0.33086 0.05055 -0.08359 -0.01107 -686.39597 273.99540 1214.20178 0.01477 0.00000 0.00000 0.00000 - C 0.43440 1.08372 -0.39550 -0.01277 0.01204 -0.00870 -15.69330 274.46354 1312.67288 -0.02447 0.00000 0.00000 0.00000 - C 1.73645 0.11354 10.18994 -0.03265 0.00642 0.02247 609.64271 870.11682 -680.38895 0.00460 0.00000 0.00000 0.00000 - C 4.55584 0.07369 10.43600 -0.04157 0.02774 -0.01937 359.30601 -1390.30082 -538.05819 0.01176 0.00000 0.00000 0.00000 - C 2.44720 1.32432 10.36422 -0.03906 0.00977 0.00447 -752.79812 393.48520 112.79741 0.01141 0.00000 0.00000 0.00000 - C 3.80105 1.29137 10.48289 0.07311 0.03637 -0.01501 -56.49233 37.88999 749.00301 0.00709 0.00000 0.00000 0.00000 - C 6.80870 2.32004 -0.33508 0.00924 0.06849 -0.01118 -1500.62527 -128.86820 -212.80986 0.01963 0.00000 0.00000 0.00000 - C 1.08544 2.34858 -0.44224 0.08260 -0.05459 0.01535 -1572.01341 408.92918 1044.35285 -0.00287 0.00000 0.00000 0.00000 - C 7.54881 3.56885 -0.52053 -0.04112 -0.00116 0.03246 -327.27680 611.60097 -968.56893 -0.01998 0.00000 0.00000 0.00000 - C 0.41903 3.52046 -0.45336 0.00558 0.05074 -0.01722 -777.37106 -439.86966 -379.95243 0.03360 0.00000 0.00000 0.00000 - C 1.72539 2.57066 10.44192 -0.01731 -0.02151 -0.04152 1083.59554 510.38535 789.49996 -0.01484 0.00000 0.00000 0.00000 - C 4.55342 2.56734 10.40259 -0.04314 -0.01149 0.02485 -716.58853 331.43977 -1021.65363 -0.01854 0.00000 0.00000 0.00000 - C 2.36626 3.79745 10.25541 0.04332 -0.00162 0.01775 -175.73441 38.00084 553.27786 0.01875 0.00000 0.00000 0.00000 - C 3.78112 3.81692 10.34105 0.04894 -0.04329 0.00539 1812.36560 -336.79374 -1659.78228 -0.00785 0.00000 0.00000 0.00000 - C 2.51465 -0.09166 -0.28187 0.06699 -0.02872 -0.01944 233.48043 1199.32698 -1144.76472 0.00751 0.00000 0.00000 0.00000 - C 5.35913 -0.09828 -0.23674 0.07636 0.05128 -0.00385 -1618.56896 -1107.26127 -910.16011 0.01441 0.00000 0.00000 0.00000 - C 3.27023 1.11189 -0.20752 0.00401 0.03852 -0.00505 -1671.45547 -1225.90474 -756.80137 -0.01430 0.00000 0.00000 0.00000 - C 4.70356 1.17766 -0.15265 -0.02299 -0.04079 -0.01250 537.92723 -634.61764 -1259.84997 -0.00518 0.00000 0.00000 0.00000 - C 5.94147 0.13849 10.25147 0.01342 -0.01872 0.02621 1195.82738 52.52950 -1348.47750 0.00157 0.00000 0.00000 0.00000 - C 0.32655 0.10356 10.27568 -0.05378 0.01115 -0.01420 268.90399 -230.77277 2268.81516 -0.00389 0.00000 0.00000 0.00000 - C 6.66345 1.35921 10.35612 0.00345 -0.01328 0.00625 -574.12133 10.26537 -1275.25362 0.00884 0.00000 0.00000 0.00000 - C -0.44770 1.35301 10.32684 0.04059 -0.02734 -0.00971 910.84966 -858.68838 1245.35966 0.00054 0.00000 0.00000 0.00000 - C 2.62907 2.39363 -0.33613 -0.09108 -0.07424 -0.00648 317.21364 1457.39582 793.46272 0.00304 0.00000 0.00000 0.00000 - C 5.42030 2.37646 -0.24786 -0.02220 0.01737 0.00228 61.95597 -1223.68962 -1729.48131 -0.00481 0.00000 0.00000 0.00000 - C 3.25250 3.56990 -0.38996 0.05454 0.06899 0.03146 -886.75711 -1116.95970 -1133.46008 0.00212 0.00000 0.00000 0.00000 - C 4.72073 3.64598 -0.26325 -0.05612 -0.07286 -0.00962 586.66423 225.02830 875.07156 0.00187 0.00000 0.00000 0.00000 - C 5.96634 2.55858 10.54371 -0.01428 0.03917 -0.05149 655.34657 879.18866 286.27635 -0.00292 0.00000 0.00000 0.00000 - C 0.32053 2.53645 10.26079 -0.04254 0.03620 0.02229 1506.02862 -1496.17169 890.23437 0.00328 0.00000 0.00000 0.00000 - C 6.63223 3.82348 10.26820 0.03118 -0.01934 0.01816 -84.58555 1331.73006 -1223.30847 -0.00536 0.00000 0.00000 0.00000 - C -0.44656 3.80594 10.23147 0.03036 -0.01013 0.00356 658.68804 289.34412 2189.92916 -0.01444 0.00000 0.00000 0.00000 -32 -time= 435.000 (fs) Energy= -186.47252 (Hartree) Temperature= 1249.413 (Given Temp.= 688.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83494 -0.11698 -0.35786 -0.03102 0.00719 0.00032 -126.70193 134.29534 1204.43640 -0.02150 0.00000 0.00000 0.00000 - C 1.18138 -0.16167 -0.45636 -0.08252 0.02982 0.01642 324.74656 1082.11096 848.88409 -0.00775 0.00000 0.00000 0.00000 - C 7.49118 1.15719 -0.31895 0.04852 -0.07743 -0.01146 -488.64228 -69.64915 1191.45451 0.01111 0.00000 0.00000 0.00000 - C 0.43370 1.08702 -0.38248 -0.01718 0.00973 -0.00845 -69.30171 330.03992 1301.71156 -0.02240 0.00000 0.00000 0.00000 - C 1.74130 0.12268 10.18394 -0.03762 -0.00622 0.02739 485.12096 913.72570 -599.74525 0.00272 0.00000 0.00000 0.00000 - C 4.55777 0.06068 10.42971 -0.03069 0.04586 -0.01999 192.72178 -1301.41325 -629.32339 0.00842 0.00000 0.00000 0.00000 - C 2.43790 1.32874 10.36556 -0.01585 0.00859 0.00574 -930.40874 441.85712 133.62504 0.01533 0.00000 0.00000 0.00000 - C 3.80352 1.29328 10.48990 0.06384 0.02841 -0.01932 247.61956 190.42743 700.82037 -0.00212 0.00000 0.00000 0.00000 - C 6.79379 2.32159 -0.33772 0.02871 0.06311 -0.01352 -1491.06335 154.54127 -263.61697 0.02040 0.00000 0.00000 0.00000 - C 1.07287 2.35047 -0.43096 0.09046 -0.05236 0.01402 -1257.59198 188.94359 1128.62409 -0.00048 0.00000 0.00000 0.00000 - C 7.54375 3.57504 -0.52905 -0.04417 -0.00570 0.03572 -505.27209 618.55956 -851.82508 -0.02063 0.00000 0.00000 0.00000 - C 0.41134 3.51809 -0.45795 0.00925 0.06268 -0.01472 -769.12462 -236.57056 -459.21324 0.03213 0.00000 0.00000 0.00000 - C 1.73571 2.57496 10.44824 -0.02468 -0.02391 -0.04000 1032.28238 430.46943 631.40903 -0.00725 0.00000 0.00000 0.00000 - C 4.54431 2.57024 10.39322 -0.02222 -0.01866 0.02740 -910.55647 289.89180 -937.68693 -0.01382 0.00000 0.00000 0.00000 - C 2.36628 3.79777 10.26179 0.05564 0.00818 0.01368 1.70056 31.95583 638.06287 0.01182 0.00000 0.00000 0.00000 - C 3.80163 3.81168 10.32435 0.02068 -0.04170 0.00735 2051.71175 -524.02403 -1669.38153 -0.00159 0.00000 0.00000 0.00000 - C 2.51982 -0.08063 -0.29435 0.05435 -0.04715 -0.01861 517.63326 1102.62248 -1248.08553 0.01359 0.00000 0.00000 0.00000 - C 5.34582 -0.10742 -0.24618 0.09198 0.06335 -0.00093 -1331.11715 -914.61269 -943.84757 0.02079 0.00000 0.00000 0.00000 - C 3.25336 1.10100 -0.21544 0.02890 0.06080 -0.00310 -1687.03886 -1088.81327 -792.54560 -0.01660 0.00000 0.00000 0.00000 - C 4.70809 1.16948 -0.16601 -0.04158 -0.04123 -0.01247 452.36533 -817.17106 -1336.42291 -0.00997 0.00000 0.00000 0.00000 - C 5.95422 0.13824 10.23882 -0.00562 -0.01226 0.02675 1275.00035 -24.60740 -1265.15938 0.00832 0.00000 0.00000 0.00000 - C 0.32705 0.10167 10.29821 -0.04592 0.00919 -0.01777 49.61271 -188.69526 2253.38622 0.00281 0.00000 0.00000 0.00000 - C 6.65774 1.35876 10.34338 0.01807 -0.00413 0.01060 -570.81123 -44.99184 -1273.85251 0.00514 0.00000 0.00000 0.00000 - C -0.43672 1.34312 10.33913 0.02783 -0.02058 -0.01085 1097.90775 -989.45164 1228.90801 0.00081 0.00000 0.00000 0.00000 - C 2.62850 2.40538 -0.32831 -0.10370 -0.09910 -0.00694 -56.85975 1175.64257 781.72974 0.00385 0.00000 0.00000 0.00000 - C 5.42001 2.36471 -0.26539 -0.03134 0.02581 0.00699 -29.53918 -1174.83522 -1753.42714 -0.00150 0.00000 0.00000 0.00000 - C 3.24574 3.56140 -0.40020 0.06929 0.09073 0.03349 -676.23556 -850.55671 -1024.06282 -0.00004 0.00000 0.00000 0.00000 - C 4.72437 3.64523 -0.25473 -0.06991 -0.09031 -0.01661 363.73527 -74.77579 851.83221 -0.00101 0.00000 0.00000 0.00000 - C 5.97243 2.56918 10.54448 -0.02314 0.03159 -0.05643 608.40209 1059.69648 76.86861 -0.01015 0.00000 0.00000 0.00000 - C 0.33410 2.52271 10.27080 -0.05067 0.04775 0.02346 1357.59413 -1373.99068 1000.48719 0.00027 0.00000 0.00000 0.00000 - C 6.63267 3.83625 10.25649 0.04297 -0.03393 0.02298 43.92294 1276.73097 -1171.15696 -0.00169 0.00000 0.00000 0.00000 - C -0.43858 3.80847 10.25394 0.02747 -0.01807 -0.00087 798.18753 252.64810 2247.11288 -0.01903 0.00000 0.00000 0.00000 -32 -time= 436.000 (fs) Energy= -186.45927 (Hartree) Temperature= 1188.378 (Given Temp.= 687.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.83236 -0.11532 -0.34564 -0.03248 0.00566 -0.00422 -257.64583 166.09505 1222.64836 -0.01938 0.00000 0.00000 0.00000 - C 1.18124 -0.14945 -0.44707 -0.08246 0.01916 0.01404 -14.26688 1221.48692 929.15868 -0.01221 0.00000 0.00000 0.00000 - C 7.48824 1.15326 -0.30734 0.04303 -0.06486 -0.01202 -293.49929 -393.02825 1160.42356 0.00638 0.00000 0.00000 0.00000 - C 0.43229 1.09077 -0.36964 -0.02067 0.00637 -0.00791 -141.82161 375.16503 1284.79337 -0.01795 0.00000 0.00000 0.00000 - C 1.74466 0.13169 10.17900 -0.04112 -0.01905 0.03224 335.27516 900.64991 -494.16455 0.00041 0.00000 0.00000 0.00000 - C 4.55845 0.04939 10.42249 -0.01746 0.06191 -0.02030 67.62254 -1128.76006 -721.42672 0.00482 0.00000 0.00000 0.00000 - C 2.42780 1.33358 10.36715 0.00844 0.00661 0.00690 -1009.50302 483.83279 159.35012 0.01880 0.00000 0.00000 0.00000 - C 3.80869 1.29639 10.49620 0.05020 0.01993 -0.02358 516.87765 311.37397 630.19914 -0.01144 0.00000 0.00000 0.00000 - C 6.77986 2.32578 -0.34096 0.04809 0.05238 -0.01496 -1392.49503 419.45413 -323.65653 0.01977 0.00000 0.00000 0.00000 - C 1.06388 2.35020 -0.41893 0.09355 -0.04441 0.01214 -898.64085 -26.41006 1202.82332 0.00153 0.00000 0.00000 0.00000 - C 7.53679 3.58107 -0.53620 -0.04411 -0.00985 0.03830 -696.29160 603.49929 -715.08361 -0.02003 0.00000 0.00000 0.00000 - C 0.40392 3.51830 -0.46322 0.01277 0.06859 -0.01175 -741.43981 21.06932 -526.98371 0.02871 0.00000 0.00000 0.00000 - C 1.74515 2.57833 10.45297 -0.03142 -0.02403 -0.03793 943.99712 336.95349 473.69165 0.00055 0.00000 0.00000 0.00000 - C 4.53415 2.57240 10.38485 0.00074 -0.02627 0.02923 -1015.85998 216.28768 -836.82224 -0.00797 0.00000 0.00000 0.00000 - C 2.36861 3.79843 10.26883 0.06421 0.01678 0.00914 233.37205 66.45858 703.94380 0.00430 0.00000 0.00000 0.00000 - C 3.82330 3.80463 10.30773 -0.00875 -0.03654 0.00955 2166.62124 -705.00557 -1662.25780 0.00524 0.00000 0.00000 0.00000 - C 2.52734 -0.07142 -0.30778 0.03565 -0.06492 -0.01777 751.19801 921.78483 -1343.14258 0.01898 0.00000 0.00000 0.00000 - C 5.33615 -0.11406 -0.25579 0.10053 0.06732 0.00177 -966.86975 -663.71695 -961.03342 0.02527 0.00000 0.00000 0.00000 - C 3.23746 1.09249 -0.22361 0.05165 0.08104 -0.00122 -1590.42435 -850.98270 -816.63623 -0.01629 0.00000 0.00000 0.00000 - C 4.71094 1.15948 -0.18009 -0.05543 -0.03818 -0.01212 285.59312 -1000.33789 -1407.13642 -0.01395 0.00000 0.00000 0.00000 - C 5.96691 0.13748 10.22710 -0.02422 -0.00494 0.02707 1269.49714 -75.98520 -1171.57894 0.01498 0.00000 0.00000 0.00000 - C 0.32564 0.10014 10.32032 -0.03501 0.00623 -0.02118 -140.90917 -153.09979 2211.02551 0.00970 0.00000 0.00000 0.00000 - C 6.65271 1.35813 10.33090 0.03122 0.00553 0.01514 -503.59066 -62.80302 -1247.66629 0.00067 0.00000 0.00000 0.00000 - C -0.42443 1.33223 10.35114 0.01323 -0.01149 -0.01201 1229.18040 -1089.04986 1200.95125 0.00115 0.00000 0.00000 0.00000 - C 2.62361 2.41318 -0.32067 -0.10996 -0.11368 -0.00732 -489.44898 779.53856 763.76488 0.00312 0.00000 0.00000 0.00000 - C 5.41840 2.35388 -0.28288 -0.03996 0.03156 0.01157 -160.47194 -1083.87745 -1748.98255 0.00238 0.00000 0.00000 0.00000 - C 3.24177 3.55655 -0.40919 0.07721 0.10194 0.03477 -397.27330 -484.73896 -899.03281 -0.00210 0.00000 0.00000 0.00000 - C 4.72514 3.64071 -0.24679 -0.07741 -0.09823 -0.02296 77.75117 -451.83871 794.60416 -0.00424 0.00000 0.00000 0.00000 - C 5.97763 2.58124 10.54291 -0.02959 0.02150 -0.06046 520.59204 1206.10142 -157.05337 -0.01726 0.00000 0.00000 0.00000 - C 0.34576 2.51076 10.28192 -0.05612 0.05687 0.02413 1165.66990 -1194.48990 1112.19410 -0.00254 0.00000 0.00000 0.00000 - C 6.63490 3.84778 10.24557 0.05351 -0.04772 0.02757 223.43643 1153.39484 -1091.95642 0.00191 0.00000 0.00000 0.00000 - C -0.42934 3.81028 10.27669 0.02223 -0.02526 -0.00543 923.76808 180.97855 2275.04233 -0.02333 0.00000 0.00000 0.00000 -32 -time= 437.000 (fs) Energy= -186.45066 (Hartree) Temperature= 1135.996 (Given Temp.= 687.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.82841 -0.11341 -0.33347 -0.03284 0.00414 -0.00868 -394.97024 191.14837 1216.45827 -0.01558 0.00000 0.00000 0.00000 - C 1.17767 -0.13633 -0.43711 -0.07600 0.00781 0.01133 -356.91466 1312.47033 996.06667 -0.01623 0.00000 0.00000 0.00000 - C 7.48707 1.14660 -0.29613 0.03527 -0.04791 -0.01280 -117.51189 -666.11885 1121.25617 0.00125 0.00000 0.00000 0.00000 - C 0.43000 1.09482 -0.35700 -0.02316 0.00254 -0.00715 -229.00157 405.13440 1263.85990 -0.01148 0.00000 0.00000 0.00000 - C 1.74633 0.13998 10.17535 -0.04249 -0.03068 0.03695 167.56722 829.93186 -364.91625 -0.00249 0.00000 0.00000 0.00000 - C 4.55840 0.04057 10.41437 -0.00385 0.07451 -0.02034 -4.27289 -882.09999 -812.52735 0.00113 0.00000 0.00000 0.00000 - C 2.41797 1.33874 10.36904 0.03122 0.00360 0.00766 -983.85114 515.79489 189.44912 0.02174 0.00000 0.00000 0.00000 - C 3.81600 1.30036 10.50158 0.03445 0.01108 -0.02747 730.21719 397.07588 538.05563 -0.02006 0.00000 0.00000 0.00000 - C 6.76780 2.33219 -0.34485 0.06453 0.03837 -0.01535 -1205.72462 640.94402 -388.84806 0.01783 0.00000 0.00000 0.00000 - C 1.05870 2.34809 -0.40628 0.09199 -0.03138 0.00971 -518.45653 -211.13392 1264.42348 0.00325 0.00000 0.00000 0.00000 - C 7.52793 3.58676 -0.54183 -0.04067 -0.01358 0.04026 -886.00772 568.22834 -562.70047 -0.01833 0.00000 0.00000 0.00000 - C 0.39697 3.52137 -0.46903 0.01599 0.06847 -0.00821 -695.32691 306.17520 -580.74145 0.02339 0.00000 0.00000 0.00000 - C 1.75338 2.58073 10.45618 -0.03685 -0.02148 -0.03544 822.26961 240.29321 320.49762 0.00796 0.00000 0.00000 0.00000 - C 4.52393 2.57349 10.37762 0.02414 -0.03391 0.03026 -1022.24223 109.19205 -723.26730 -0.00116 0.00000 0.00000 0.00000 - C 2.37363 3.79980 10.27632 0.06839 0.02295 0.00440 502.24125 136.77528 748.42408 -0.00337 0.00000 0.00000 0.00000 - C 3.84480 3.79600 10.29135 -0.03704 -0.02719 0.01195 2150.47290 -863.35591 -1638.15142 0.01203 0.00000 0.00000 0.00000 - C 2.53640 -0.06481 -0.32208 0.01367 -0.07956 -0.01653 906.25204 660.73486 -1429.53307 0.02343 0.00000 0.00000 0.00000 - C 5.33057 -0.11796 -0.26542 0.10128 0.06145 0.00448 -558.32169 -390.25606 -962.67546 0.02725 0.00000 0.00000 0.00000 - C 3.22355 1.08727 -0.23190 0.07009 0.09661 0.00045 -1390.69088 -522.29266 -829.36218 -0.01343 0.00000 0.00000 0.00000 - C 4.71152 1.14780 -0.19479 -0.06414 -0.03144 -0.01161 57.99167 -1168.24988 -1470.63030 -0.01651 0.00000 0.00000 0.00000 - C 5.97872 0.13651 10.21640 -0.04026 0.00254 0.02706 1180.70252 -97.22028 -1070.10193 0.02106 0.00000 0.00000 0.00000 - C 0.32276 0.09886 10.34176 -0.02181 0.00225 -0.02424 -287.66175 -128.64160 2143.57935 0.01660 0.00000 0.00000 0.00000 - C 6.64892 1.35773 10.31894 0.04194 0.01459 0.01963 -378.61439 -40.39912 -1196.45403 -0.00422 0.00000 0.00000 0.00000 - C -0.41147 1.32076 10.36276 -0.00227 -0.00015 -0.01312 1295.55982 -1146.90012 1162.18026 0.00155 0.00000 0.00000 0.00000 - C 2.61410 2.41632 -0.31327 -0.10811 -0.11493 -0.00826 -950.77246 314.60361 740.42926 0.00044 0.00000 0.00000 0.00000 - C 5.41512 2.34425 -0.30006 -0.04648 0.03420 0.01587 -327.96125 -962.88697 -1717.29467 0.00643 0.00000 0.00000 0.00000 - C 3.24096 3.55589 -0.41682 0.07656 0.09975 0.03581 -80.27217 -65.80435 -763.03533 -0.00434 0.00000 0.00000 0.00000 - C 4.72271 3.63207 -0.23972 -0.07793 -0.09471 -0.02874 -243.06620 -864.06542 706.58196 -0.00739 0.00000 0.00000 0.00000 - C 5.98166 2.59430 10.53881 -0.03319 0.00956 -0.06331 402.52318 1306.66198 -409.70017 -0.02375 0.00000 0.00000 0.00000 - C 0.35519 2.50107 10.29415 -0.05899 0.06341 0.02432 943.39873 -969.39201 1222.71484 -0.00507 0.00000 0.00000 0.00000 - C 6.63938 3.85744 10.23570 0.06143 -0.05939 0.03171 447.75930 965.91140 -987.68638 0.00510 0.00000 0.00000 0.00000 - C -0.41909 3.81105 10.29942 0.01526 -0.03165 -0.00993 1024.68577 77.74149 2273.64921 -0.02704 0.00000 0.00000 0.00000 -32 -time= 438.000 (fs) Energy= -186.44827 (Hartree) Temperature= 1110.797 (Given Temp.= 687.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.82308 -0.11132 -0.32161 -0.03212 0.00266 -0.01297 -533.09649 209.29491 1186.58446 -0.01042 0.00000 0.00000 0.00000 - C 1.17093 -0.12281 -0.42663 -0.06462 -0.00419 0.00816 -673.76730 1351.52134 1047.98329 -0.01912 0.00000 0.00000 0.00000 - C 7.48735 1.13792 -0.28539 0.02642 -0.02854 -0.01378 28.05087 -868.07459 1073.79412 -0.00369 0.00000 0.00000 0.00000 - C 0.42673 1.09900 -0.34459 -0.02457 -0.00119 -0.00626 -326.18155 417.71936 1240.55901 -0.00367 0.00000 0.00000 0.00000 - C 1.74626 0.14705 10.17321 -0.04125 -0.04003 0.04139 -7.73007 706.97522 -213.70845 -0.00599 0.00000 0.00000 0.00000 - C 4.55820 0.03479 10.40536 0.00830 0.08231 -0.02020 -20.28196 -577.70860 -901.06860 -0.00240 0.00000 0.00000 0.00000 - C 2.40937 1.34407 10.37126 0.05031 -0.00057 0.00787 -859.45881 533.35017 222.08472 0.02402 0.00000 0.00000 0.00000 - C 3.82476 1.30481 10.50585 0.01840 0.00202 -0.03074 876.69506 445.04604 426.82130 -0.02728 0.00000 0.00000 0.00000 - C 6.75836 2.34023 -0.34939 0.07521 0.02285 -0.01476 -944.37868 803.25112 -454.54247 0.01474 0.00000 0.00000 0.00000 - C 1.05730 2.34467 -0.39317 0.08596 -0.01502 0.00664 -139.79764 -342.26716 1310.98231 0.00472 0.00000 0.00000 0.00000 - C 7.51734 3.59190 -0.54581 -0.03404 -0.01669 0.04153 -1059.09555 514.84408 -398.76575 -0.01572 0.00000 0.00000 0.00000 - C 0.39064 3.52728 -0.47521 0.01859 0.06333 -0.00411 -632.60435 591.57665 -617.81688 0.01646 0.00000 0.00000 0.00000 - C 1.76011 2.58226 10.45793 -0.04042 -0.01644 -0.03264 673.68009 152.48787 175.13578 0.01445 0.00000 0.00000 0.00000 - C 4.51466 2.57319 10.37160 0.04635 -0.04061 0.03038 -927.38959 -30.80558 -601.60359 0.00637 0.00000 0.00000 0.00000 - C 2.38151 3.80212 10.28402 0.06798 0.02595 -0.00023 788.25303 232.60071 770.37595 -0.01064 0.00000 0.00000 0.00000 - C 3.86488 3.78620 10.27538 -0.06194 -0.01359 0.01438 2007.84828 -980.40797 -1597.01708 0.01804 0.00000 0.00000 0.00000 - C 2.54607 -0.06147 -0.33713 -0.00786 -0.08786 -0.01445 967.51350 334.34631 -1505.39541 0.02649 0.00000 0.00000 0.00000 - C 5.32916 -0.11934 -0.27491 0.09464 0.04677 0.00735 -141.37807 -137.50366 -949.09886 0.02660 0.00000 0.00000 0.00000 - C 3.21248 1.08603 -0.24022 0.08211 0.10435 0.00162 -1107.25148 -124.46737 -831.80079 -0.00882 0.00000 0.00000 0.00000 - C 4.70945 1.13475 -0.21005 -0.06780 -0.02128 -0.01098 -207.59394 -1304.49532 -1526.28516 -0.01727 0.00000 0.00000 0.00000 - C 5.98892 0.13564 10.20677 -0.05203 0.00918 0.02674 1019.81827 -87.17413 -963.45361 0.02604 0.00000 0.00000 0.00000 - C 0.31896 0.09766 10.36229 -0.00736 -0.00270 -0.02676 -379.52895 -119.95133 2053.91086 0.02324 0.00000 0.00000 0.00000 - C 6.64686 1.35793 10.30773 0.04967 0.02202 0.02384 -206.69502 19.89805 -1121.23639 -0.00913 0.00000 0.00000 0.00000 - C -0.39854 1.30923 10.37390 -0.01772 0.01298 -0.01418 1292.71358 -1153.33298 1113.62269 0.00201 0.00000 0.00000 0.00000 - C 2.60006 2.41472 -0.30617 -0.09780 -0.10333 -0.01009 -1403.71981 -160.15995 709.86334 -0.00384 0.00000 0.00000 0.00000 - C 5.40990 2.33599 -0.31666 -0.04941 0.03367 0.01972 -522.28621 -825.98367 -1660.30787 0.01012 0.00000 0.00000 0.00000 - C 3.24333 3.55936 -0.42300 0.06714 0.08479 0.03696 236.65433 347.32740 -618.55349 -0.00664 0.00000 0.00000 0.00000 - C 4.71704 3.61946 -0.23381 -0.07184 -0.08045 -0.03409 -567.35844 -1261.02258 590.96897 -0.00994 0.00000 0.00000 0.00000 - C 5.98433 2.60783 10.53207 -0.03382 -0.00343 -0.06479 266.98065 1352.93218 -674.26782 -0.02921 0.00000 0.00000 0.00000 - C 0.36223 2.49395 10.30744 -0.05940 0.06734 0.02397 703.66185 -711.44626 1329.63892 -0.00722 0.00000 0.00000 0.00000 - C 6.64643 3.86469 10.22708 0.06560 -0.06743 0.03528 704.62258 724.65141 -861.35136 0.00750 0.00000 0.00000 0.00000 - C -0.40816 3.81052 10.32186 0.00729 -0.03695 -0.01412 1093.10183 -53.02165 2243.94782 -0.02981 0.00000 0.00000 0.00000 -32 -time= 439.000 (fs) Energy= -186.45160 (Hartree) Temperature= 1117.450 (Given Temp.= 686.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.81642 -0.10911 -0.31027 -0.03013 0.00115 -0.01694 -666.53617 220.53773 1134.12298 -0.00444 0.00000 0.00000 0.00000 - C 1.16151 -0.10946 -0.41580 -0.04999 -0.01670 0.00440 -941.79209 1335.66371 1082.78767 -0.02045 0.00000 0.00000 0.00000 - C 7.48872 1.12805 -0.27521 0.01740 -0.00869 -0.01493 137.36082 -987.08031 1017.86719 -0.00799 0.00000 0.00000 0.00000 - C 0.42245 1.10313 -0.33243 -0.02478 -0.00400 -0.00533 -428.18949 413.26399 1215.92246 0.00460 0.00000 0.00000 0.00000 - C 1.74447 0.15248 10.17279 -0.03712 -0.04624 0.04542 -178.36299 542.15177 -42.81276 -0.00988 0.00000 0.00000 0.00000 - C 4.55834 0.03241 10.39550 0.01784 0.08440 -0.02006 14.05385 -237.84200 -985.71230 -0.00549 0.00000 0.00000 0.00000 - C 2.40285 1.34939 10.37381 0.06433 -0.00575 0.00739 -652.24305 531.56474 254.78676 0.02546 0.00000 0.00000 0.00000 - C 3.83430 1.30935 10.50885 0.00340 -0.00700 -0.03327 953.75041 453.90832 300.03119 -0.03248 0.00000 0.00000 0.00000 - C 6.75202 2.34921 -0.35455 0.07836 0.00714 -0.01333 -634.25909 898.67515 -516.16761 0.01073 0.00000 0.00000 0.00000 - C 1.05946 2.34062 -0.37978 0.07556 0.00244 0.00303 215.67079 -404.74905 1339.76923 0.00593 0.00000 0.00000 0.00000 - C 7.50533 3.59637 -0.54809 -0.02456 -0.01895 0.04217 -1201.05550 446.36580 -227.47531 -0.01247 0.00000 0.00000 0.00000 - C 0.38508 3.53582 -0.48156 0.02014 0.05456 0.00059 -556.38226 854.20017 -635.55570 0.00838 0.00000 0.00000 0.00000 - C 1.76518 2.58311 10.45833 -0.04167 -0.00942 -0.02964 507.20894 84.67359 40.19814 0.01963 0.00000 0.00000 0.00000 - C 4.50729 2.57120 10.36683 0.06577 -0.04493 0.02968 -736.65332 -198.82899 -476.65085 0.01412 0.00000 0.00000 0.00000 - C 2.39222 3.80553 10.29172 0.06312 0.02551 -0.00449 1070.32337 340.23088 770.16724 -0.01694 0.00000 0.00000 0.00000 - C 3.88242 3.77582 10.25999 -0.08141 0.00324 0.01684 1753.77008 -1037.66631 -1539.32660 0.02255 0.00000 0.00000 0.00000 - C 2.55543 -0.06175 -0.35280 -0.02590 -0.08691 -0.01114 936.03725 -28.74386 -1566.89825 0.02770 0.00000 0.00000 0.00000 - C 5.33166 -0.11878 -0.28411 0.08177 0.02648 0.01050 249.95865 55.82293 -919.81979 0.02364 0.00000 0.00000 0.00000 - C 3.20479 1.08910 -0.24848 0.08626 0.10156 0.00200 -768.75499 307.08098 -826.08690 -0.00357 0.00000 0.00000 0.00000 - C 4.70456 1.12081 -0.22579 -0.06681 -0.00843 -0.01030 -488.28913 -1393.94103 -1573.44136 -0.01621 0.00000 0.00000 0.00000 - C 5.99697 0.13514 10.19823 -0.05827 0.01405 0.02613 805.70275 -49.26766 -853.97326 0.02944 0.00000 0.00000 0.00000 - C 0.31486 0.09634 10.38175 0.00721 -0.00821 -0.02883 -410.39670 -131.22623 1945.32260 0.02919 0.00000 0.00000 0.00000 - C 6.64684 1.35904 10.29749 0.05406 0.02695 0.02755 -1.45551 111.01737 -1023.91131 -0.01363 0.00000 0.00000 0.00000 - C -0.38634 1.29822 10.38446 -0.03219 0.02703 -0.01510 1220.79288 -1100.88845 1056.06393 0.00247 0.00000 0.00000 0.00000 - C 2.58197 2.40885 -0.29948 -0.07997 -0.08248 -0.01262 -1809.78740 -587.78002 668.81627 -0.00878 0.00000 0.00000 0.00000 - C 5.40263 2.32911 -0.33246 -0.04765 0.03030 0.02294 -727.23300 -687.57616 -1580.59437 0.01287 0.00000 0.00000 0.00000 - C 3.24848 3.56635 -0.42767 0.05044 0.06091 0.03803 514.65154 698.46545 -466.40005 -0.00857 0.00000 0.00000 0.00000 - C 4.70839 3.60351 -0.22931 -0.06023 -0.05847 -0.03883 -865.15983 -1595.19159 450.48351 -0.01138 0.00000 0.00000 0.00000 - C 5.98560 2.62123 10.52264 -0.03171 -0.01672 -0.06486 127.37364 1340.23150 -943.12186 -0.03315 0.00000 0.00000 0.00000 - C 0.36682 2.48962 10.32174 -0.05757 0.06855 0.02324 458.69767 -433.65189 1430.15711 -0.00885 0.00000 0.00000 0.00000 - C 6.65620 3.86915 10.21992 0.06523 -0.07062 0.03816 976.75796 446.48989 -716.41211 0.00879 0.00000 0.00000 0.00000 - C -0.39692 3.80846 10.34374 -0.00106 -0.04086 -0.01776 1124.43994 -205.91042 2187.86410 -0.03123 0.00000 0.00000 0.00000 -32 -time= 440.000 (fs) Energy= -186.45848 (Hartree) Temperature= 1146.522 (Given Temp.= 686.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.80853 -0.10687 -0.29966 -0.02645 -0.00041 -0.02048 -788.95281 224.65049 1060.74394 0.00187 0.00000 0.00000 0.00000 - C 1.15006 -0.09683 -0.40483 -0.03376 -0.02921 0.00008 -1145.37259 1262.79882 1097.68787 -0.02005 0.00000 0.00000 0.00000 - C 7.49081 1.11785 -0.26568 0.00877 0.01029 -0.01612 208.82242 -1020.01603 953.15911 -0.01145 0.00000 0.00000 0.00000 - C 0.41716 1.10709 -0.32053 -0.02361 -0.00537 -0.00447 -529.22680 395.55879 1190.24061 0.01239 0.00000 0.00000 0.00000 - C 1.74116 0.15597 10.17423 -0.03013 -0.04892 0.04891 -331.05560 349.67015 144.72768 -0.01384 0.00000 0.00000 0.00000 - C 4.55922 0.03353 10.38484 0.02420 0.08069 -0.01996 87.67430 111.30253 -1065.71857 -0.00786 0.00000 0.00000 0.00000 - C 2.39900 1.35445 10.37666 0.07256 -0.01149 0.00627 -384.71878 506.26767 284.45640 0.02585 0.00000 0.00000 0.00000 - C 3.84395 1.31359 10.51047 -0.00965 -0.01554 -0.03492 964.98886 423.69082 161.72813 -0.03527 0.00000 0.00000 0.00000 - C 6.74893 2.35847 -0.36025 0.07373 -0.00803 -0.01120 -308.84989 925.52629 -569.75668 0.00610 0.00000 0.00000 0.00000 - C 1.06473 2.33669 -0.36629 0.06058 0.01858 -0.00096 527.00832 -393.49157 1348.23316 0.00691 0.00000 0.00000 0.00000 - C 7.49234 3.60004 -0.54862 -0.01284 -0.01989 0.04215 -1298.90040 366.82446 -52.78274 -0.00889 0.00000 0.00000 0.00000 - C 0.38036 3.54659 -0.48787 0.02042 0.04364 0.00573 -471.57170 1076.95008 -631.30927 -0.00026 0.00000 0.00000 0.00000 - C 1.76852 2.58356 10.45751 -0.04039 -0.00149 -0.02648 333.68403 45.53953 -82.38670 0.02327 0.00000 0.00000 0.00000 - C 4.50266 2.56736 10.36331 0.08084 -0.04526 0.02794 -462.94490 -383.70419 -352.78107 0.02137 0.00000 0.00000 0.00000 - C 2.40549 3.80997 10.29921 0.05428 0.02199 -0.00824 1327.77014 444.56728 749.29022 -0.02168 0.00000 0.00000 0.00000 - C 3.89655 3.76561 10.24533 -0.09413 0.02117 0.01936 1412.52302 -1021.22672 -1465.36098 0.02492 0.00000 0.00000 0.00000 - C 2.56370 -0.06563 -0.36888 -0.03870 -0.07540 -0.00632 826.38142 -387.43416 -1608.36296 0.02672 0.00000 0.00000 0.00000 - C 5.33752 -0.11713 -0.29284 0.06405 0.00483 0.01364 586.82056 164.98721 -873.84902 0.01891 0.00000 0.00000 0.00000 - C 3.20069 1.09635 -0.25664 0.08226 0.08725 0.00143 -410.37177 725.45136 -815.48497 0.00121 0.00000 0.00000 0.00000 - C 4.69694 1.10657 -0.24190 -0.06151 0.00592 -0.00953 -762.64762 -1424.61485 -1611.40524 -0.01359 0.00000 0.00000 0.00000 - C 6.00260 0.13523 10.19079 -0.05852 0.01661 0.02533 562.77764 8.89124 -743.65333 0.03096 0.00000 0.00000 0.00000 - C 0.31107 0.09470 10.39995 0.02055 -0.01359 -0.03040 -379.41439 -164.73829 1820.49776 0.03399 0.00000 0.00000 0.00000 - C 6.64906 1.36126 10.28841 0.05516 0.02891 0.03058 221.74215 221.95239 -907.22117 -0.01737 0.00000 0.00000 0.00000 - C -0.37549 1.28836 10.39437 -0.04482 0.04079 -0.01588 1084.32357 -986.02393 990.51118 0.00279 0.00000 0.00000 0.00000 - C 2.56062 2.39958 -0.29333 -0.05623 -0.05717 -0.01539 -2134.60095 -926.56872 614.67726 -0.01310 0.00000 0.00000 0.00000 - C 5.39341 2.32351 -0.34728 -0.04111 0.02464 0.02550 -921.79179 -560.43424 -1481.31055 0.01431 0.00000 0.00000 0.00000 - C 3.25569 3.57583 -0.43075 0.02881 0.03310 0.03853 721.39806 947.89424 -308.11846 -0.00961 0.00000 0.00000 0.00000 - C 4.69727 3.58519 -0.22642 -0.04445 -0.03277 -0.04264 -1111.25723 -1831.86339 288.78248 -0.01146 0.00000 0.00000 0.00000 - C 5.98556 2.63391 10.51056 -0.02710 -0.02954 -0.06355 -3.88596 1267.27831 -1208.20690 -0.03514 0.00000 0.00000 0.00000 - C 0.36902 2.48812 10.33696 -0.05368 0.06700 0.02217 219.70285 -149.35328 1521.81946 -0.00976 0.00000 0.00000 0.00000 - C 6.66863 3.87069 10.21435 0.05987 -0.06848 0.04028 1243.17603 153.63739 -556.83382 0.00876 0.00000 0.00000 0.00000 - C -0.38575 3.80472 10.36482 -0.00916 -0.04289 -0.02089 1116.76980 -373.96967 2107.98715 -0.03100 0.00000 0.00000 0.00000 -32 -time= 441.000 (fs) Energy= -186.46588 (Hartree) Temperature= 1179.125 (Given Temp.= 686.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.79960 -0.10465 -0.28997 -0.02069 -0.00196 -0.02349 -892.20824 221.34158 968.66931 0.00807 0.00000 0.00000 0.00000 - C 1.13730 -0.08550 -0.39393 -0.01734 -0.04098 -0.00464 -1276.18455 1133.37037 1090.04165 -0.01810 0.00000 0.00000 0.00000 - C 7.49325 1.10815 -0.25688 0.00072 0.02728 -0.01733 243.47266 -970.27913 879.82638 -0.01400 0.00000 0.00000 0.00000 - C 0.41093 1.11080 -0.30890 -0.02087 -0.00505 -0.00375 -622.63966 370.60218 1163.16833 0.01892 0.00000 0.00000 0.00000 - C 1.73663 0.15743 10.17768 -0.02059 -0.04813 0.05171 -452.77707 145.62094 345.11041 -0.01748 0.00000 0.00000 0.00000 - C 4.56108 0.03796 10.37344 0.02738 0.07177 -0.01988 186.75275 442.92706 -1140.31835 -0.00929 0.00000 0.00000 0.00000 - C 2.39817 1.35900 10.37974 0.07487 -0.01702 0.00464 -83.01540 455.28092 308.18186 0.02505 0.00000 0.00000 0.00000 - C 3.85313 1.31715 10.51063 -0.02023 -0.02307 -0.03576 918.28756 356.62596 16.63309 -0.03556 0.00000 0.00000 0.00000 - C 6.74890 2.36733 -0.36637 0.06247 -0.02227 -0.00866 -2.87818 885.78121 -611.83423 0.00119 0.00000 0.00000 0.00000 - C 1.07246 2.33355 -0.35295 0.04077 0.03158 -0.00520 772.81319 -314.09952 1334.51324 0.00766 0.00000 0.00000 0.00000 - C 7.47892 3.60286 -0.54741 0.00023 -0.01929 0.04150 -1342.40533 282.26532 121.18232 -0.00527 0.00000 0.00000 0.00000 - C 0.37652 3.55908 -0.49391 0.01938 0.03181 0.01113 -384.03993 1248.95944 -603.21693 -0.00878 0.00000 0.00000 0.00000 - C 1.77017 2.58395 10.45560 -0.03655 0.00610 -0.02313 164.90834 39.06141 -190.92366 0.02517 0.00000 0.00000 0.00000 - C 4.50140 2.56169 10.36095 0.09035 -0.04024 0.02515 -126.57039 -567.36708 -235.20257 0.02736 0.00000 0.00000 0.00000 - C 2.42091 3.81529 10.30631 0.04200 0.01597 -0.01141 1541.84052 531.95057 709.89878 -0.02439 0.00000 0.00000 0.00000 - C 3.90669 3.75634 10.23158 -0.09931 0.03749 0.02211 1014.58152 -926.64506 -1375.08392 0.02494 0.00000 0.00000 0.00000 - C 2.57031 -0.07258 -0.38511 -0.04637 -0.05488 -0.00014 661.00147 -695.25537 -1622.87847 0.02344 0.00000 0.00000 0.00000 - C 5.34599 -0.11529 -0.30096 0.04265 -0.01454 0.01642 846.46944 183.69675 -811.43210 0.01297 0.00000 0.00000 0.00000 - C 3.20000 1.10715 -0.26467 0.07125 0.06318 -0.00011 -68.52654 1079.67868 -803.76420 0.00482 0.00000 0.00000 0.00000 - C 4.68683 1.09267 -0.25829 -0.05226 0.02026 -0.00857 -1010.53035 -1389.95239 -1639.12591 -0.00993 0.00000 0.00000 0.00000 - C 6.00578 0.13600 10.18445 -0.05289 0.01682 0.02439 317.65938 77.27650 -634.01488 0.03048 0.00000 0.00000 0.00000 - C 0.30815 0.09250 10.41677 0.03143 -0.01795 -0.03145 -291.98539 -219.53184 1682.06797 0.03723 0.00000 0.00000 0.00000 - C 6.65353 1.36465 10.28067 0.05319 0.02785 0.03277 447.41257 339.43751 -774.76916 -0.02011 0.00000 0.00000 0.00000 - C -0.36657 1.28025 10.40354 -0.05468 0.05276 -0.01648 891.89492 -810.87374 917.88169 0.00282 0.00000 0.00000 0.00000 - C 2.53711 2.38803 -0.28787 -0.02814 -0.03137 -0.01777 -2350.84373 -1155.38529 546.77896 -0.01575 0.00000 0.00000 0.00000 - C 5.38256 2.31896 -0.36093 -0.03064 0.01734 0.02739 -1084.47917 -454.89353 -1365.62498 0.01436 0.00000 0.00000 0.00000 - C 3.26404 3.58660 -0.43222 0.00468 0.00579 0.03793 834.88406 1077.43073 -147.21952 -0.00937 0.00000 0.00000 0.00000 - C 4.68441 3.56566 -0.22531 -0.02584 -0.00691 -0.04519 -1286.33709 -1953.66839 110.96685 -0.01023 0.00000 0.00000 0.00000 - C 5.98441 2.64527 10.49594 -0.02039 -0.04123 -0.06098 -115.46246 1136.44771 -1461.34584 -0.03492 0.00000 0.00000 0.00000 - C 0.36899 2.48940 10.35298 -0.04793 0.06266 0.02069 -2.99334 127.72721 1602.09938 -0.00975 0.00000 0.00000 0.00000 - C 6.68344 3.86939 10.21048 0.04980 -0.06132 0.04147 1480.89185 -129.55673 -386.94515 0.00748 0.00000 0.00000 0.00000 - C -0.37504 3.79924 10.38489 -0.01654 -0.04247 -0.02351 1071.00659 -547.97401 2006.67963 -0.02904 0.00000 0.00000 0.00000 -32 -time= 442.000 (fs) Energy= -186.47090 (Hartree) Temperature= 1193.981 (Given Temp.= 685.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.78994 -0.10255 -0.28136 -0.01270 -0.00348 -0.02576 -966.78335 210.67954 860.78736 0.01383 0.00000 0.00000 0.00000 - C 1.12397 -0.07598 -0.38335 -0.00182 -0.05090 -0.00943 -1332.48883 951.64395 1058.19592 -0.01491 0.00000 0.00000 0.00000 - C 7.49568 1.09968 -0.24890 -0.00673 0.04158 -0.01848 243.59658 -846.76826 798.28380 -0.01575 0.00000 0.00000 0.00000 - C 0.40392 1.11425 -0.29756 -0.01654 -0.00318 -0.00321 -701.09073 345.48651 1134.12795 0.02369 0.00000 0.00000 0.00000 - C 1.73131 0.15689 10.18322 -0.00912 -0.04439 0.05371 -532.10614 -53.89463 553.64054 -0.02039 0.00000 0.00000 0.00000 - C 4.56406 0.04528 10.36135 0.02765 0.05881 -0.01965 297.11357 732.72451 -1208.62651 -0.00973 0.00000 0.00000 0.00000 - C 2.40043 1.36280 10.38297 0.07159 -0.02153 0.00269 225.71641 379.98792 323.65420 0.02316 0.00000 0.00000 0.00000 - C 3.86138 1.31973 10.50933 -0.02792 -0.02886 -0.03593 824.38719 257.63966 -130.52581 -0.03356 0.00000 0.00000 0.00000 - C 6.75144 2.37516 -0.37277 0.04676 -0.03520 -0.00585 253.93093 783.86070 -640.23960 -0.00366 0.00000 0.00000 0.00000 - C 1.08177 2.33174 -0.33997 0.01614 0.04044 -0.00948 931.33632 -180.60001 1297.50521 0.00813 0.00000 0.00000 0.00000 - C 7.46566 3.60485 -0.54450 0.01371 -0.01713 0.04023 -1325.69242 199.66005 290.35577 -0.00191 0.00000 0.00000 0.00000 - C 0.37352 3.57273 -0.49941 0.01720 0.01983 0.01648 -299.86882 1365.05207 -550.36567 -0.01659 0.00000 0.00000 0.00000 - C 1.77030 2.58459 10.45276 -0.03035 0.01217 -0.01963 12.76629 63.69370 -283.74909 0.02515 0.00000 0.00000 0.00000 - C 4.50386 2.55443 10.35966 0.09348 -0.02950 0.02124 246.29639 -726.12561 -129.07110 0.03142 0.00000 0.00000 0.00000 - C 2.43788 3.82121 10.31286 0.02692 0.00834 -0.01395 1696.39392 591.36493 654.69277 -0.02479 0.00000 0.00000 0.00000 - C 3.91264 3.74872 10.21890 -0.09686 0.04982 0.02519 594.52416 -761.66414 -1268.06303 0.02285 0.00000 0.00000 0.00000 - C 2.57493 -0.08171 -0.40115 -0.05003 -0.02895 0.00691 462.66422 -912.67678 -1604.41917 0.01805 0.00000 0.00000 0.00000 - C 5.35611 -0.11407 -0.30830 0.01858 -0.02921 0.01847 1011.84532 121.76254 -734.39982 0.00642 0.00000 0.00000 0.00000 - C 3.20225 1.12041 -0.27262 0.05523 0.03316 -0.00232 225.14129 1326.70728 -794.75564 0.00703 0.00000 0.00000 0.00000 - C 4.67470 1.07977 -0.27485 -0.03945 0.03300 -0.00735 -1213.46707 -1290.37632 -1655.12234 -0.00593 0.00000 0.00000 0.00000 - C 6.00674 0.13746 10.17919 -0.04218 0.01517 0.02339 96.55332 145.50331 -526.31317 0.02814 0.00000 0.00000 0.00000 - C 0.30655 0.08959 10.43210 0.03875 -0.02021 -0.03190 -159.37504 -290.72117 1533.11347 0.03856 0.00000 0.00000 0.00000 - C 6.66014 1.36915 10.27436 0.04843 0.02403 0.03411 660.78667 449.92156 -630.96254 -0.02167 0.00000 0.00000 0.00000 - C -0.36001 1.27440 10.41194 -0.06097 0.06139 -0.01674 656.71244 -584.49314 839.41039 0.00235 0.00000 0.00000 0.00000 - C 2.51272 2.37532 -0.28319 0.00301 -0.00764 -0.01934 -2438.92479 -1270.76630 467.33814 -0.01610 0.00000 0.00000 0.00000 - C 5.37059 2.31518 -0.37330 -0.01768 0.00926 0.02859 -1197.68421 -378.28214 -1237.00563 0.01319 0.00000 0.00000 0.00000 - C 3.27248 3.59749 -0.43211 -0.01985 -0.01827 0.03606 844.34204 1088.61292 10.43854 -0.00760 0.00000 0.00000 0.00000 - C 4.67064 3.54607 -0.22607 -0.00560 0.01669 -0.04617 -1377.47412 -1959.14485 -76.04169 -0.00788 0.00000 0.00000 0.00000 - C 5.98243 2.65481 10.47900 -0.01191 -0.05122 -0.05737 -197.91468 953.65466 -1694.85867 -0.03252 0.00000 0.00000 0.00000 - C 0.36699 2.49324 10.36967 -0.04047 0.05552 0.01881 -199.93679 383.76519 1668.38547 -0.00871 0.00000 0.00000 0.00000 - C 6.70012 3.86559 10.20836 0.03573 -0.05045 0.04169 1668.22733 -380.08709 -211.94095 0.00510 0.00000 0.00000 0.00000 - C -0.36513 3.79208 10.40375 -0.02291 -0.03913 -0.02565 990.47260 -716.12056 1886.53091 -0.02536 0.00000 0.00000 0.00000 -32 -time= 443.000 (fs) Energy= -186.47158 (Hartree) Temperature= 1174.627 (Given Temp.= 685.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.77991 -0.10062 -0.27395 -0.00264 -0.00487 -0.02724 -1003.10326 192.95617 741.17035 0.01885 0.00000 0.00000 0.00000 - C 1.11079 -0.06871 -0.37332 0.01187 -0.05779 -0.01387 -1318.19667 727.37179 1002.32432 -0.01101 0.00000 0.00000 0.00000 - C 7.49780 1.09306 -0.24180 -0.01358 0.05262 -0.01951 212.01009 -662.42256 709.56434 -0.01676 0.00000 0.00000 0.00000 - C 0.39635 1.11752 -0.28653 -0.01081 -0.00035 -0.00288 -757.46345 326.82565 1102.50477 0.02638 0.00000 0.00000 0.00000 - C 1.72570 0.15454 10.19087 0.00355 -0.03834 0.05471 -560.83139 -235.06133 764.92566 -0.02224 0.00000 0.00000 0.00000 - C 4.56811 0.05490 10.34866 0.02541 0.04324 -0.01919 405.61821 961.92622 -1269.38021 -0.00926 0.00000 0.00000 0.00000 - C 2.40558 1.36566 10.38627 0.06337 -0.02436 0.00061 515.58480 285.48115 329.46476 0.02035 0.00000 0.00000 0.00000 - C 3.86834 1.32108 10.50657 -0.03249 -0.03225 -0.03553 696.41584 135.07324 -275.65666 -0.02965 0.00000 0.00000 0.00000 - C 6.75586 2.38143 -0.37931 0.02903 -0.04634 -0.00292 441.52350 626.70973 -653.68048 -0.00814 0.00000 0.00000 0.00000 - C 1.09159 2.33162 -0.32760 -0.01249 0.04502 -0.01348 982.30796 -11.80274 1237.53910 0.00830 0.00000 0.00000 0.00000 - C 7.45318 3.60612 -0.53999 0.02659 -0.01365 0.03847 -1247.81659 126.14007 450.68191 0.00092 0.00000 0.00000 0.00000 - C 0.37128 3.58697 -0.50415 0.01403 0.00807 0.02155 -224.46385 1424.08924 -473.70711 -0.02319 0.00000 0.00000 0.00000 - C 1.76918 2.58571 10.44917 -0.02220 0.01587 -0.01596 -111.92458 112.57681 -359.52255 0.02317 0.00000 0.00000 0.00000 - C 4.51011 2.54607 10.35927 0.08996 -0.01402 0.01631 625.61595 -835.24572 -39.78395 0.03310 0.00000 0.00000 0.00000 - C 2.45567 3.82736 10.31873 0.00965 0.00003 -0.01580 1779.06090 615.90340 586.87349 -0.02284 0.00000 0.00000 0.00000 - C 3.91451 3.74327 10.20746 -0.08706 0.05676 0.02848 187.62460 -544.91923 -1143.99246 0.01915 0.00000 0.00000 0.00000 - C 2.57743 -0.09187 -0.41665 -0.05116 -0.00203 0.01407 249.91786 -1016.47553 -1549.80426 0.01111 0.00000 0.00000 0.00000 - C 5.36682 -0.11407 -0.31477 -0.00702 -0.03831 0.01951 1071.50252 0.01031 -646.57645 0.00004 0.00000 0.00000 0.00000 - C 3.20673 1.13483 -0.28053 0.03630 0.00185 -0.00478 447.94865 1441.03264 -791.19604 0.00813 0.00000 0.00000 0.00000 - C 4.66114 1.06843 -0.29143 -0.02370 0.04290 -0.00582 -1355.44966 -1133.96648 -1658.13541 -0.00222 0.00000 0.00000 0.00000 - C 6.00596 0.13951 10.17497 -0.02769 0.01245 0.02238 -77.99758 205.35323 -421.71756 0.02418 0.00000 0.00000 0.00000 - C 0.30657 0.08591 10.44588 0.04187 -0.01978 -0.03170 2.11577 -368.85104 1377.34023 0.03779 0.00000 0.00000 0.00000 - C 6.66863 1.37456 10.26955 0.04133 0.01799 0.03452 848.57592 541.12319 -480.68261 -0.02195 0.00000 0.00000 0.00000 - C -0.35605 1.27117 10.41951 -0.06311 0.06560 -0.01665 395.95912 -323.20761 757.13147 0.00121 0.00000 0.00000 0.00000 - C 2.48885 2.36251 -0.27939 0.03590 0.01265 -0.02006 -2386.76169 -1281.32486 380.45630 -0.01415 0.00000 0.00000 0.00000 - C 5.35808 2.31183 -0.38430 -0.00391 0.00124 0.02909 -1250.64677 -334.11314 -1099.48025 0.01109 0.00000 0.00000 0.00000 - C 3.27997 3.60745 -0.43053 -0.04304 -0.03763 0.03302 749.15278 995.91181 158.21365 -0.00471 0.00000 0.00000 0.00000 - C 4.65686 3.52748 -0.22871 0.01481 0.03656 -0.04567 -1377.96255 -1858.69800 -264.05485 -0.00464 0.00000 0.00000 0.00000 - C 5.97999 2.66209 10.45997 -0.00190 -0.05899 -0.05275 -243.52305 728.04854 -1902.36499 -0.02819 0.00000 0.00000 0.00000 - C 0.36336 2.49929 10.38685 -0.03145 0.04555 0.01653 -362.62286 605.17402 1718.33568 -0.00660 0.00000 0.00000 0.00000 - C 6.71799 3.85978 10.20799 0.01873 -0.03745 0.04087 1787.50939 -580.74556 -37.42569 0.00184 0.00000 0.00000 0.00000 - C -0.35633 3.78343 10.42126 -0.02811 -0.03237 -0.02715 880.32009 -864.87343 1750.63552 -0.02008 0.00000 0.00000 0.00000 -32 -time= 444.000 (fs) Energy= -186.46751 (Hartree) Temperature= 1115.070 (Given Temp.= 685.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.76997 -0.09893 -0.26781 0.00885 -0.00597 -0.02799 -993.11821 169.02763 614.46369 0.02302 0.00000 0.00000 0.00000 - C 1.09837 -0.06395 -0.36407 0.02327 -0.06066 -0.01769 -1242.30479 475.85196 924.88091 -0.00694 0.00000 0.00000 0.00000 - C 7.49932 1.08872 -0.23565 -0.01976 0.06015 -0.02043 152.04508 -433.37879 615.11763 -0.01702 0.00000 0.00000 0.00000 - C 0.38849 1.12070 -0.27585 -0.00408 0.00265 -0.00276 -785.99833 318.61547 1067.95647 0.02695 0.00000 0.00000 0.00000 - C 1.72036 0.15067 10.20060 0.01657 -0.03074 0.05461 -534.69493 -387.03824 973.01661 -0.02283 0.00000 0.00000 0.00000 - C 4.57312 0.06609 10.33545 0.02122 0.02647 -0.01839 501.18071 1118.94197 -1321.46416 -0.00802 0.00000 0.00000 0.00000 - C 2.41323 1.36746 10.38952 0.05116 -0.02516 -0.00136 764.19164 179.91121 325.24768 0.01689 0.00000 0.00000 0.00000 - C 3.87383 1.32108 10.50242 -0.03378 -0.03254 -0.03477 549.01382 0.34759 -415.22996 -0.02435 0.00000 0.00000 0.00000 - C 6.76137 2.38567 -0.38583 0.01147 -0.05510 -0.00007 551.15947 424.11484 -651.98661 -0.01196 0.00000 0.00000 0.00000 - C 1.10070 2.33335 -0.31603 -0.04295 0.04601 -0.01702 910.83195 172.65115 1156.84236 0.00824 0.00000 0.00000 0.00000 - C 7.44205 3.60679 -0.53401 0.03800 -0.00940 0.03630 -1113.14816 67.69739 598.85339 0.00307 0.00000 0.00000 0.00000 - C 0.36965 3.60125 -0.50790 0.01014 -0.00336 0.02609 -162.40658 1427.60838 -375.59270 -0.02814 0.00000 0.00000 0.00000 - C 1.76717 2.58747 10.44499 -0.01276 0.01680 -0.01216 -200.45152 175.19977 -417.24947 0.01934 0.00000 0.00000 0.00000 - C 4.51992 2.53732 10.35955 0.08004 0.00393 0.01066 980.73044 -875.28637 27.88776 0.03226 0.00000 0.00000 0.00000 - C 2.47348 3.83340 10.32383 -0.00918 -0.00825 -0.01691 1781.64334 603.27189 510.17204 -0.01867 0.00000 0.00000 0.00000 - C 3.91279 3.74026 10.19743 -0.07073 0.05830 0.03168 -172.48776 -301.34313 -1003.64279 0.01449 0.00000 0.00000 0.00000 - C 2.57779 -0.10191 -0.43125 -0.05071 0.02210 0.02073 35.40901 -1003.69732 -1459.97403 0.00335 0.00000 0.00000 0.00000 - C 5.37703 -0.11564 -0.32030 -0.03280 -0.04223 0.01950 1020.53859 -156.70926 -553.22049 -0.00563 0.00000 0.00000 0.00000 - C 3.21260 1.14901 -0.28848 0.01616 -0.02690 -0.00706 587.19876 1418.72834 -794.25264 0.00858 0.00000 0.00000 0.00000 - C 4.64690 1.05908 -0.30790 -0.00590 0.04931 -0.00402 -1424.31001 -934.89574 -1647.47785 0.00082 0.00000 0.00000 0.00000 - C 6.00407 0.14203 10.17176 -0.01092 0.00931 0.02141 -189.67634 252.05793 -321.30866 0.01901 0.00000 0.00000 0.00000 - C 0.30831 0.08148 10.45807 0.04062 -0.01640 -0.03097 173.38470 -442.11155 1219.17931 0.03490 0.00000 0.00000 0.00000 - C 6.67863 1.38060 10.26626 0.03231 0.01045 0.03396 1000.06595 603.51119 -329.35840 -0.02091 0.00000 0.00000 0.00000 - C -0.35475 1.27069 10.42624 -0.06091 0.06502 -0.01604 129.49966 -48.09076 673.42622 -0.00070 0.00000 0.00000 0.00000 - C 2.46695 2.35048 -0.27648 0.06869 0.02900 -0.02004 -2190.39811 -1202.98036 290.61026 -0.01044 0.00000 0.00000 0.00000 - C 5.34567 2.30861 -0.39387 0.00933 -0.00593 0.02888 -1240.70910 -322.08626 -957.55999 0.00836 0.00000 0.00000 0.00000 - C 3.28555 3.61566 -0.42763 -0.06328 -0.05186 0.02928 557.50945 821.31999 290.15053 -0.00141 0.00000 0.00000 0.00000 - C 4.64397 3.51077 -0.23317 0.03374 0.05212 -0.04405 -1288.78631 -1670.53890 -445.34997 -0.00086 0.00000 0.00000 0.00000 - C 5.97753 2.66680 10.43919 0.00936 -0.06416 -0.04713 -246.24416 471.59139 -2078.64350 -0.02234 0.00000 0.00000 0.00000 - C 0.35852 2.50708 10.40435 -0.02097 0.03296 0.01376 -483.79121 779.01168 1750.43255 -0.00358 0.00000 0.00000 0.00000 - C 6.73626 3.85256 10.20929 0.00002 -0.02389 0.03902 1827.08619 -721.92935 130.69656 -0.00208 0.00000 0.00000 0.00000 - C -0.34886 3.77364 10.43729 -0.03213 -0.02213 -0.02794 747.03677 -979.37372 1603.37723 -0.01339 0.00000 0.00000 0.00000 -32 -time= 445.000 (fs) Energy= -186.45989 (Hartree) Temperature= 1021.730 (Given Temp.= 684.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.76065 -0.09752 -0.26296 0.02050 -0.00673 -0.02801 -932.59479 140.48930 485.18936 0.02621 0.00000 0.00000 0.00000 - C 1.08720 -0.06178 -0.35577 0.03220 -0.05896 -0.02064 -1116.75966 216.43747 830.00449 -0.00307 0.00000 0.00000 0.00000 - C 7.50000 1.08695 -0.23049 -0.02516 0.06402 -0.02120 67.58324 -177.08002 516.69367 -0.01648 0.00000 0.00000 0.00000 - C 0.38066 1.12392 -0.26555 0.00314 0.00506 -0.00289 -783.34770 321.61653 1030.57006 0.02577 0.00000 0.00000 0.00000 - C 1.71582 0.14564 10.21232 0.02903 -0.02230 0.05345 -453.90976 -503.02988 1172.21896 -0.02215 0.00000 0.00000 0.00000 - C 4.57888 0.07809 10.32181 0.01554 0.00965 -0.01720 575.49484 1199.54515 -1363.97704 -0.00629 0.00000 0.00000 0.00000 - C 2.42277 1.36818 10.39264 0.03616 -0.02399 -0.00313 954.31439 72.75021 311.81210 0.01306 0.00000 0.00000 0.00000 - C 3.87781 1.31976 10.49695 -0.03171 -0.02942 -0.03374 397.55686 -132.54422 -546.89090 -0.01820 0.00000 0.00000 0.00000 - C 6.76721 2.38756 -0.39219 -0.00431 -0.06075 0.00263 584.45361 188.68840 -636.13928 -0.01502 0.00000 0.00000 0.00000 - C 1.10783 2.33691 -0.30544 -0.07156 0.04431 -0.01992 713.05454 356.31952 1059.01857 0.00785 0.00000 0.00000 0.00000 - C 7.43275 3.60707 -0.52668 0.04712 -0.00521 0.03388 -930.60276 27.66346 732.49479 0.00443 0.00000 0.00000 0.00000 - C 0.36848 3.61504 -0.51050 0.00573 -0.01453 0.03001 -117.01752 1378.80163 -259.68062 -0.03111 0.00000 0.00000 0.00000 - C 1.76470 2.58986 10.44043 -0.00289 0.01515 -0.00824 -247.65243 239.50483 -456.51652 0.01393 0.00000 0.00000 0.00000 - C 4.53276 2.52894 10.36025 0.06455 0.02159 0.00466 1283.47135 -837.71024 70.86954 0.02907 0.00000 0.00000 0.00000 - C 2.49049 3.83895 10.32812 -0.02883 -0.01586 -0.01717 1700.33885 554.76544 428.69815 -0.01265 0.00000 0.00000 0.00000 - C 3.90822 3.73970 10.18893 -0.04924 0.05545 0.03440 -457.10562 -55.83509 -849.50044 0.00941 0.00000 0.00000 0.00000 - C 2.57606 -0.11080 -0.44465 -0.04925 0.04103 0.02645 -172.55197 -888.74069 -1339.32707 -0.00450 0.00000 0.00000 0.00000 - C 5.38564 -0.11889 -0.32490 -0.05680 -0.04209 0.01848 861.50527 -325.31246 -459.87728 -0.01028 0.00000 0.00000 0.00000 - C 3.21899 1.16175 -0.29651 -0.00406 -0.05063 -0.00891 638.73980 1274.00745 -803.45522 0.00888 0.00000 0.00000 0.00000 - C 4.63277 1.05197 -0.32413 0.01276 0.05209 -0.00209 -1413.40072 -710.54961 -1623.28476 0.00311 0.00000 0.00000 0.00000 - C 6.00177 0.14487 10.16950 0.00653 0.00614 0.02049 -229.61822 283.87735 -225.86679 0.01310 0.00000 0.00000 0.00000 - C 0.31166 0.07650 10.46870 0.03550 -0.01053 -0.02982 334.99999 -498.18487 1062.85185 0.03005 0.00000 0.00000 0.00000 - C 6.68970 1.38691 10.26443 0.02189 0.00211 0.03242 1107.42685 631.36871 -182.47730 -0.01862 0.00000 0.00000 0.00000 - C -0.35598 1.27288 10.43216 -0.05451 0.06002 -0.01497 -122.43684 218.64864 591.50002 -0.00331 0.00000 0.00000 0.00000 - C 2.44839 2.33993 -0.27446 0.09838 0.04155 -0.01969 -1856.07490 -1054.95879 201.73033 -0.00581 0.00000 0.00000 0.00000 - C 5.33395 2.30523 -0.40203 0.02111 -0.01161 0.02806 -1172.10793 -338.38038 -815.97170 0.00536 0.00000 0.00000 0.00000 - C 3.28840 3.62155 -0.42360 -0.07905 -0.06114 0.02531 285.37939 589.37757 402.69057 0.00175 0.00000 0.00000 0.00000 - C 4.63278 3.49661 -0.23931 0.04938 0.06348 -0.04177 -1119.33766 -1416.61906 -614.15513 0.00291 0.00000 0.00000 0.00000 - C 5.97551 2.66878 10.41699 0.02151 -0.06645 -0.04053 -201.96699 197.98356 -2219.88436 -0.01549 0.00000 0.00000 0.00000 - C 0.35295 2.51602 10.42199 -0.00944 0.01811 0.01062 -557.54723 894.47551 1763.71221 0.00008 0.00000 0.00000 0.00000 - C 6.75409 3.84455 10.21216 -0.01918 -0.01113 0.03623 1782.25111 -801.72282 286.96981 -0.00641 0.00000 0.00000 0.00000 - C -0.34289 3.76318 10.45179 -0.03500 -0.00862 -0.02798 597.46259 -1045.65259 1449.97992 -0.00558 0.00000 0.00000 0.00000 -32 -time= 446.000 (fs) Energy= -186.45130 (Hartree) Temperature= 911.817 (Given Temp.= 684.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.75242 -0.09643 -0.25938 0.03080 -0.00712 -0.02748 -823.27598 109.19899 357.68411 0.02823 0.00000 0.00000 0.00000 - C 1.07766 -0.06208 -0.34854 0.03874 -0.05259 -0.02261 -954.67728 -29.93530 723.03769 0.00031 0.00000 0.00000 0.00000 - C 7.49963 1.08784 -0.22633 -0.02946 0.06420 -0.02180 -36.86959 88.88794 416.10235 -0.01508 0.00000 0.00000 0.00000 - C 0.37317 1.12725 -0.25564 0.01022 0.00647 -0.00327 -748.93402 333.39798 990.44271 0.02340 0.00000 0.00000 0.00000 - C 1.71259 0.13984 10.22590 0.04000 -0.01371 0.05129 -323.03328 -580.07446 1357.90816 -0.02031 0.00000 0.00000 0.00000 - C 4.58511 0.09015 10.30784 0.00908 -0.00618 -0.01559 622.95660 1205.80743 -1396.38898 -0.00432 0.00000 0.00000 0.00000 - C 2.43352 1.36791 10.39555 0.01963 -0.02125 -0.00457 1075.42245 -27.06442 290.56579 0.00914 0.00000 0.00000 0.00000 - C 3.88038 1.31727 10.49026 -0.02657 -0.02297 -0.03253 257.28026 -248.82366 -669.26181 -0.01173 0.00000 0.00000 0.00000 - C 6.77272 2.38692 -0.39827 -0.01729 -0.06269 0.00505 550.76885 -64.18251 -607.76911 -0.01737 0.00000 0.00000 0.00000 - C 1.11185 2.34218 -0.29595 -0.09376 0.04079 -0.02200 401.58479 527.20441 948.66737 0.00689 0.00000 0.00000 0.00000 - C 7.42562 3.60713 -0.51818 0.05338 -0.00176 0.03138 -712.80999 5.68885 850.52986 0.00501 0.00000 0.00000 0.00000 - C 0.36758 3.62785 -0.51180 0.00097 -0.02550 0.03319 -90.42352 1281.53963 -130.03561 -0.03187 0.00000 0.00000 0.00000 - C 1.76217 2.59281 10.43565 0.00658 0.01140 -0.00432 -252.61384 294.69652 -477.41379 0.00733 0.00000 0.00000 0.00000 - C 4.54787 2.52168 10.36113 0.04478 0.03656 -0.00126 1511.24275 -726.54208 88.02175 0.02401 0.00000 0.00000 0.00000 - C 2.50585 3.84369 10.33159 -0.04828 -0.02239 -0.01664 1535.87989 474.80274 346.96278 -0.00533 0.00000 0.00000 0.00000 - C 3.90176 3.74142 10.18207 -0.02434 0.04964 0.03632 -645.26530 171.80844 -685.69523 0.00434 0.00000 0.00000 0.00000 - C 2.57238 -0.11776 -0.45659 -0.04694 0.05373 0.03126 -368.61173 -696.88537 -1194.40317 -0.01181 0.00000 0.00000 0.00000 - C 5.39170 -0.12377 -0.32862 -0.07679 -0.03915 0.01660 606.12119 -487.95183 -371.74984 -0.01373 0.00000 0.00000 0.00000 - C 3.22504 1.17208 -0.30469 -0.02305 -0.06826 -0.01021 604.56499 1032.42178 -817.52603 0.00953 0.00000 0.00000 0.00000 - C 4.61954 1.04719 -0.34000 0.03073 0.05155 -0.00005 -1322.39847 -478.51300 -1586.90502 0.00477 0.00000 0.00000 0.00000 - C 5.99980 0.14788 10.16814 0.02314 0.00310 0.01969 -196.64392 301.12307 -135.97895 0.00691 0.00000 0.00000 0.00000 - C 0.31636 0.07123 10.47782 0.02742 -0.00301 -0.02830 470.50554 -527.33563 912.04795 0.02358 0.00000 0.00000 0.00000 - C 6.70136 1.39313 10.26398 0.01062 -0.00646 0.02988 1166.14223 622.56201 -45.14271 -0.01519 0.00000 0.00000 0.00000 - C -0.35939 1.27745 10.43730 -0.04441 0.05160 -0.01338 -341.33100 457.37199 514.25267 -0.00636 0.00000 0.00000 0.00000 - C 2.43435 2.33136 -0.27330 0.12082 0.05072 -0.01919 -1403.71052 -856.42296 115.99354 -0.00131 0.00000 0.00000 0.00000 - C 5.32342 2.30147 -0.40882 0.03090 -0.01531 0.02670 -1053.69517 -376.34554 -678.96007 0.00258 0.00000 0.00000 0.00000 - C 3.28795 3.62479 -0.41866 -0.08924 -0.06615 0.02149 -44.84558 323.86135 494.88419 0.00426 0.00000 0.00000 0.00000 - C 4.62390 3.48542 -0.24698 0.06009 0.07103 -0.03927 -887.12799 -1118.68855 -767.42475 0.00619 0.00000 0.00000 0.00000 - C 5.97443 2.66800 10.39375 0.03389 -0.06565 -0.03338 -108.69142 -78.40308 -2323.79589 -0.00820 0.00000 0.00000 0.00000 - C 0.34714 2.52546 10.43958 0.00278 0.00175 0.00728 -580.64746 943.66861 1758.44523 0.00404 0.00000 0.00000 0.00000 - C 6.77064 3.83630 10.21643 -0.03758 0.00005 0.03264 1654.87962 -824.96629 426.89108 -0.01085 0.00000 0.00000 0.00000 - C -0.33850 3.75266 10.46475 -0.03680 0.00746 -0.02743 438.25691 -1051.90707 1296.01372 0.00294 0.00000 0.00000 0.00000 -32 -time= 447.000 (fs) Energy= -186.44489 (Hartree) Temperature= 808.274 (Given Temp.= 684.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74568 -0.09566 -0.25703 0.03806 -0.00725 -0.02659 -673.44651 76.98817 235.20281 0.02888 0.00000 0.00000 0.00000 - C 1.06997 -0.06452 -0.34245 0.04318 -0.04196 -0.02359 -768.59780 -243.25057 609.59565 0.00307 0.00000 0.00000 0.00000 - C 7.49807 1.09132 -0.22317 -0.03237 0.06078 -0.02220 -155.79474 347.79161 315.06506 -0.01271 0.00000 0.00000 0.00000 - C 0.36631 1.13075 -0.24616 0.01653 0.00678 -0.00395 -685.13299 349.89284 947.86042 0.02041 0.00000 0.00000 0.00000 - C 1.71108 0.13365 10.24117 0.04867 -0.00544 0.04823 -150.55832 -618.72004 1526.68073 -0.01755 0.00000 0.00000 0.00000 - C 4.59152 0.10160 10.29366 0.00253 -0.02026 -0.01368 641.48476 1144.93145 -1418.45625 -0.00229 0.00000 0.00000 0.00000 - C 2.44476 1.36679 10.39818 0.00299 -0.01745 -0.00562 1123.52311 -112.80685 263.40145 0.00538 0.00000 0.00000 0.00000 - C 3.88179 1.31392 10.48244 -0.01885 -0.01386 -0.03119 141.44163 -335.02413 -781.87140 -0.00540 0.00000 0.00000 0.00000 - C 6.77736 2.38374 -0.40396 -0.02719 -0.06044 0.00717 464.02949 -317.62271 -569.11214 -0.01905 0.00000 0.00000 0.00000 - C 1.11192 2.34896 -0.28764 -0.10528 0.03590 -0.02330 7.76408 677.76025 831.01287 0.00511 0.00000 0.00000 0.00000 - C 7.42087 3.60711 -0.50864 0.05642 0.00036 0.02884 -474.28206 -1.62131 953.24037 0.00487 0.00000 0.00000 0.00000 - C 0.36674 3.63925 -0.51171 -0.00397 -0.03621 0.03559 -83.81518 1139.73934 9.07102 -0.03034 0.00000 0.00000 0.00000 - C 1.75999 2.59613 10.43085 0.01484 0.00621 -0.00045 -218.35026 332.41909 -480.79297 0.00005 0.00000 0.00000 0.00000 - C 4.56436 2.51612 10.36194 0.02254 0.04732 -0.00666 1648.87849 -556.10439 80.34107 0.01776 0.00000 0.00000 0.00000 - C 2.51878 3.84739 10.33428 -0.06623 -0.02761 -0.01533 1293.73925 369.56586 268.96448 0.00255 0.00000 0.00000 0.00000 - C 3.89451 3.74511 10.17690 0.00176 0.04226 0.03718 -725.30796 368.92719 -517.39297 -0.00039 0.00000 0.00000 0.00000 - C 2.56689 -0.12234 -0.46691 -0.04383 0.06023 0.03509 -548.89148 -457.35683 -1031.63682 -0.01798 0.00000 0.00000 0.00000 - C 5.39446 -0.13010 -0.33155 -0.09069 -0.03444 0.01414 275.37140 -632.97753 -293.06523 -0.01602 0.00000 0.00000 0.00000 - C 3.22996 1.17931 -0.31303 -0.03968 -0.07977 -0.01102 492.74564 723.80746 -834.84826 0.01087 0.00000 0.00000 0.00000 - C 4.60796 1.04464 -0.35540 0.04647 0.04806 0.00203 -1158.05094 -254.36188 -1540.02903 0.00606 0.00000 0.00000 0.00000 - C 5.99884 0.15093 10.16762 0.03757 0.00006 0.01901 -96.58640 304.82585 -51.69754 0.00073 0.00000 0.00000 0.00000 - C 0.32205 0.06599 10.48552 0.01758 0.00518 -0.02648 568.24884 -523.96512 769.80951 0.01600 0.00000 0.00000 0.00000 - C 6.71311 1.39891 10.26476 -0.00096 -0.01470 0.02653 1174.85615 577.81365 77.96676 -0.01074 0.00000 0.00000 0.00000 - C -0.36451 1.28399 10.44175 -0.03132 0.04094 -0.01136 -512.11066 654.03600 444.56613 -0.00953 0.00000 0.00000 0.00000 - C 2.42565 2.32512 -0.27296 0.13208 0.05715 -0.01871 -870.02075 -624.45636 34.46714 0.00205 0.00000 0.00000 0.00000 - C 5.31445 2.29719 -0.41432 0.03854 -0.01674 0.02486 -896.60467 -427.55167 -550.03135 0.00044 0.00000 0.00000 0.00000 - C 3.28388 3.62524 -0.41298 -0.09303 -0.06775 0.01804 -407.02130 44.82782 567.81307 0.00574 0.00000 0.00000 0.00000 - C 4.61774 3.47746 -0.25603 0.06481 0.07531 -0.03679 -616.07287 -796.20710 -904.57915 0.00861 0.00000 0.00000 0.00000 - C 5.97475 2.66457 10.36984 0.04552 -0.06193 -0.02618 32.58600 -343.49278 -2390.87006 -0.00100 0.00000 0.00000 0.00000 - C 0.34162 2.53469 10.45694 0.01489 -0.01490 0.00392 -552.14671 922.86999 1736.08900 0.00790 0.00000 0.00000 0.00000 - C 6.78516 3.82829 10.22190 -0.05406 0.00936 0.02849 1452.76657 -800.30945 547.26376 -0.01515 0.00000 0.00000 0.00000 - C -0.33575 3.74276 10.47621 -0.03755 0.02480 -0.02639 275.35619 -990.36787 1145.97188 0.01169 0.00000 0.00000 0.00000 -32 -time= 448.000 (fs) Energy= -186.44339 (Hartree) Temperature= 732.510 (Given Temp.= 683.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74070 -0.09521 -0.25583 0.04105 -0.00720 -0.02551 -497.81690 45.13149 119.77669 0.02804 0.00000 0.00000 0.00000 - C 1.06428 -0.06858 -0.33750 0.04562 -0.02806 -0.02366 -569.18598 -406.59684 494.87882 0.00517 0.00000 0.00000 0.00000 - C 7.49524 1.09716 -0.22102 -0.03355 0.05384 -0.02233 -282.78964 584.53109 215.04720 -0.00931 0.00000 0.00000 0.00000 - C 0.36035 1.13442 -0.23714 0.02156 0.00621 -0.00490 -596.76160 366.75878 902.68740 0.01720 0.00000 0.00000 0.00000 - C 1.71160 0.12743 10.25793 0.05427 0.00215 0.04443 52.22360 -621.82322 1676.13824 -0.01419 0.00000 0.00000 0.00000 - C 4.59784 0.11187 10.27935 -0.00333 -0.03198 -0.01154 632.08470 1027.26604 -1430.49432 -0.00028 0.00000 0.00000 0.00000 - C 2.45577 1.36498 10.40050 -0.01256 -0.01316 -0.00624 1101.16128 -180.38875 232.47799 0.00198 0.00000 0.00000 0.00000 - C 3.88240 1.31011 10.47359 -0.00944 -0.00315 -0.02975 60.34097 -381.14696 -884.75707 0.00044 0.00000 0.00000 0.00000 - C 6.78075 2.37820 -0.40918 -0.03405 -0.05394 0.00895 339.08290 -553.90133 -522.39540 -0.02005 0.00000 0.00000 0.00000 - C 1.10771 2.35699 -0.28054 -0.10408 0.02980 -0.02397 -421.06123 803.10016 710.66915 0.00240 0.00000 0.00000 0.00000 - C 7.41857 3.60711 -0.49823 0.05618 0.00094 0.02632 -229.99536 -0.10383 1041.39361 0.00418 0.00000 0.00000 0.00000 - C 0.36577 3.64882 -0.51017 -0.00874 -0.04629 0.03729 -97.38808 957.28751 153.74326 -0.02666 0.00000 0.00000 0.00000 - C 1.75848 2.59961 10.42617 0.02129 0.00022 0.00320 -151.23182 347.47766 -467.79242 -0.00724 0.00000 0.00000 0.00000 - C 4.58126 2.51265 10.36245 -0.00015 0.05357 -0.01138 1689.95922 -346.35992 50.79736 0.01096 0.00000 0.00000 0.00000 - C 2.52863 3.84985 10.33626 -0.08090 -0.03150 -0.01349 984.34920 245.79228 198.33448 0.01020 0.00000 0.00000 0.00000 - C 3.88755 3.75041 10.17340 0.02658 0.03431 0.03699 -695.82894 529.62223 -350.08550 -0.00455 0.00000 0.00000 0.00000 - C 2.55978 -0.12432 -0.47548 -0.04001 0.06106 0.03810 -710.44870 -198.09764 -857.02596 -0.02266 0.00000 0.00000 0.00000 - C 5.39343 -0.13764 -0.33381 -0.09696 -0.02855 0.01137 -102.29436 -753.73576 -226.44944 -0.01736 0.00000 0.00000 0.00000 - C 3.23313 1.18308 -0.32157 -0.05267 -0.08570 -0.01140 316.05611 376.80431 -854.00181 0.01291 0.00000 0.00000 0.00000 - C 4.59863 1.04413 -0.37025 0.05839 0.04227 0.00417 -933.28280 -50.87586 -1484.39414 0.00715 0.00000 0.00000 0.00000 - C 5.99943 0.15389 10.16790 0.04871 -0.00323 0.01846 59.33105 295.68749 27.32506 -0.00528 0.00000 0.00000 0.00000 - C 0.32827 0.06112 10.49190 0.00716 0.01315 -0.02450 622.35526 -486.76795 638.39237 0.00786 0.00000 0.00000 0.00000 - C 6.72446 1.40391 10.26660 -0.01226 -0.02226 0.02254 1134.85973 500.19839 183.61253 -0.00539 0.00000 0.00000 0.00000 - C -0.37075 1.29200 10.44559 -0.01612 0.02921 -0.00893 -623.88754 800.59103 384.71790 -0.01242 0.00000 0.00000 0.00000 - C 2.42260 2.32139 -0.27339 0.13019 0.06149 -0.01813 -305.57500 -372.61246 -42.70945 0.00369 0.00000 0.00000 0.00000 - C 5.30733 2.29237 -0.41864 0.04401 -0.01574 0.02271 -712.13345 -482.54531 -431.88390 -0.00085 0.00000 0.00000 0.00000 - C 3.27615 3.62292 -0.40674 -0.09017 -0.06656 0.01490 -773.23995 -232.37041 623.83282 0.00617 0.00000 0.00000 0.00000 - C 4.61441 3.47281 -0.26629 0.06317 0.07655 -0.03434 -333.30755 -465.14975 -1026.49840 0.00999 0.00000 0.00000 0.00000 - C 5.97692 2.65871 10.34560 0.05514 -0.05563 -0.01912 216.88098 -585.04632 -2423.89873 0.00562 0.00000 0.00000 0.00000 - C 0.33687 2.54303 10.47392 0.02596 -0.03023 0.00058 -474.54048 833.83394 1698.72369 0.01122 0.00000 0.00000 0.00000 - C 6.79704 3.82092 10.22837 -0.06762 0.01675 0.02402 1188.05724 -737.58928 646.46940 -0.01897 0.00000 0.00000 0.00000 - C -0.33461 3.73417 10.48625 -0.03699 0.04169 -0.02507 114.02714 -858.97081 1003.36857 0.02003 0.00000 0.00000 0.00000 -32 -time= 449.000 (fs) Energy= -186.44820 (Hartree) Temperature= 697.780 (Given Temp.= 683.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73755 -0.09506 -0.25571 0.03935 -0.00717 -0.02432 -315.16860 14.41939 12.24601 0.02564 0.00000 0.00000 0.00000 - C 1.06062 -0.07366 -0.33367 0.04611 -0.01228 -0.02294 -365.70949 -508.13800 383.16792 0.00663 0.00000 0.00000 0.00000 - C 7.49114 1.10502 -0.21985 -0.03262 0.04360 -0.02208 -410.46763 785.43406 117.50140 -0.00495 0.00000 0.00000 0.00000 - C 0.35544 1.13823 -0.22859 0.02488 0.00507 -0.00615 -490.37326 380.57859 854.63560 0.01390 0.00000 0.00000 0.00000 - C 1.71432 0.12150 10.27598 0.05636 0.00879 0.04005 271.51096 -593.69728 1804.71070 -0.01048 0.00000 0.00000 0.00000 - C 4.60383 0.12052 10.26502 -0.00787 -0.04089 -0.00927 598.84420 865.04735 -1432.80810 0.00166 0.00000 0.00000 0.00000 - C 2.46593 1.36270 10.40250 -0.02580 -0.00892 -0.00645 1015.74919 -228.33965 199.87630 -0.00095 0.00000 0.00000 0.00000 - C 3.88260 1.30629 10.46381 0.00059 0.00798 -0.02830 20.06024 -382.08189 -978.21205 0.00558 0.00000 0.00000 0.00000 - C 6.78265 2.37064 -0.41388 -0.03829 -0.04346 0.01044 189.97016 -756.15321 -469.65296 -0.02031 0.00000 0.00000 0.00000 - C 1.09940 2.36599 -0.27463 -0.09104 0.02249 -0.02414 -831.50345 899.35144 590.99037 -0.00100 0.00000 0.00000 0.00000 - C 7.41863 3.60715 -0.48707 0.05284 0.00015 0.02374 5.88094 3.72811 1116.08529 0.00308 0.00000 0.00000 0.00000 - C 0.36447 3.65621 -0.50716 -0.01300 -0.05501 0.03834 -129.87680 739.02861 300.74802 -0.02125 0.00000 0.00000 0.00000 - C 1.75788 2.60298 10.42177 0.02551 -0.00599 0.00662 -59.82680 337.53526 -440.17180 -0.01377 0.00000 0.00000 0.00000 - C 4.59762 2.51148 10.36247 -0.02108 0.05572 -0.01540 1636.67675 -117.54251 2.92373 0.00419 0.00000 0.00000 0.00000 - C 2.53487 3.85095 10.33763 -0.09037 -0.03412 -0.01138 624.42257 109.92547 137.27780 0.01692 0.00000 0.00000 0.00000 - C 3.88189 3.75693 10.17151 0.04754 0.02646 0.03600 -565.91992 652.73772 -188.58344 -0.00814 0.00000 0.00000 0.00000 - C 2.55127 -0.12375 -0.48223 -0.03557 0.05701 0.04033 -851.09043 56.57939 -675.21167 -0.02565 0.00000 0.00000 0.00000 - C 5.38850 -0.14610 -0.33554 -0.09499 -0.02164 0.00850 -493.68554 -846.42286 -173.07578 -0.01786 0.00000 0.00000 0.00000 - C 3.23404 1.18325 -0.33031 -0.06085 -0.08665 -0.01143 91.87558 16.26592 -873.72326 0.01529 0.00000 0.00000 0.00000 - C 4.59196 1.04536 -0.38446 0.06522 0.03463 0.00645 -666.47304 122.73588 -1421.10825 0.00809 0.00000 0.00000 0.00000 - C 6.00199 0.15662 10.16891 0.05581 -0.00681 0.01801 255.78775 273.30376 101.63150 -0.01097 0.00000 0.00000 0.00000 - C 0.33459 0.05694 10.49709 -0.00265 0.02031 -0.02234 632.13852 -418.08340 518.81186 -0.00025 0.00000 0.00000 0.00000 - C 6.73495 1.40785 10.26929 -0.02263 -0.02890 0.01814 1049.59430 394.00260 269.65799 0.00063 0.00000 0.00000 0.00000 - C -0.37745 1.30094 10.44896 0.00027 0.01732 -0.00623 -669.97989 894.50472 336.39734 -0.01463 0.00000 0.00000 0.00000 - C 2.42494 2.32028 -0.27454 0.11595 0.06380 -0.01734 233.86198 -110.73138 -115.12456 0.00365 0.00000 0.00000 0.00000 - C 5.30222 2.28705 -0.42190 0.04740 -0.01233 0.02026 -510.77803 -531.54528 -325.96061 -0.00128 0.00000 0.00000 0.00000 - C 3.26499 3.61796 -0.40009 -0.08098 -0.06273 0.01179 -1116.10105 -496.02556 665.02924 0.00574 0.00000 0.00000 0.00000 - C 4.61375 3.47142 -0.27763 0.05564 0.07461 -0.03181 -65.74849 -139.07239 -1134.24379 0.01028 0.00000 0.00000 0.00000 - C 5.98127 2.65078 10.32134 0.06145 -0.04720 -0.01207 434.56785 -793.21978 -2426.09487 0.01120 0.00000 0.00000 0.00000 - C 0.33333 2.54988 10.49040 0.03493 -0.04230 -0.00268 -354.02884 684.80274 1648.13425 0.01366 0.00000 0.00000 0.00000 - C 6.80580 3.81445 10.23561 -0.07751 0.02242 0.01934 875.84854 -646.42033 724.07815 -0.02189 0.00000 0.00000 0.00000 - C -0.33501 3.72755 10.49495 -0.03478 0.05605 -0.02364 -40.05828 -662.50751 870.06768 0.02724 0.00000 0.00000 0.00000 -32 -time= 450.000 (fs) Energy= -186.45909 (Hartree) Temperature= 705.830 (Given Temp.= 683.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73610 -0.09522 -0.25658 0.03344 -0.00729 -0.02307 -145.10865 -15.20359 -87.11090 0.02173 0.00000 0.00000 0.00000 - C 1.05895 -0.07908 -0.33089 0.04443 0.00373 -0.02164 -166.59188 -542.20673 277.81036 0.00743 0.00000 0.00000 0.00000 - C 7.48584 1.11440 -0.21961 -0.02939 0.03031 -0.02139 -530.35184 938.25550 23.93192 0.00020 0.00000 0.00000 0.00000 - C 0.35171 1.14212 -0.22056 0.02621 0.00372 -0.00764 -373.72303 389.29619 802.82986 0.01044 0.00000 0.00000 0.00000 - C 1.71924 0.11610 10.29509 0.05465 0.01440 0.03518 492.41245 -539.33465 1911.17691 -0.00666 0.00000 0.00000 0.00000 - C 4.60931 0.12723 10.25077 -0.01066 -0.04675 -0.00683 548.06214 671.54897 -1425.64772 0.00354 0.00000 0.00000 0.00000 - C 2.47472 1.36012 10.40418 -0.03577 -0.00500 -0.00622 878.94872 -257.50877 167.36994 -0.00331 0.00000 0.00000 0.00000 - C 3.88282 1.30291 10.45318 0.01010 0.01843 -0.02686 21.83955 -337.62181 -1062.75802 0.00983 0.00000 0.00000 0.00000 - C 6.78293 2.36155 -0.41800 -0.04044 -0.02971 0.01161 28.22661 -909.33194 -412.46261 -0.01969 0.00000 0.00000 0.00000 - C 1.08764 2.37561 -0.26988 -0.06958 0.01411 -0.02397 -1175.94784 962.69211 474.23498 -0.00458 0.00000 0.00000 0.00000 - C 7.42084 3.60719 -0.47529 0.04669 -0.00155 0.02108 220.77865 4.22458 1177.73730 0.00173 0.00000 0.00000 0.00000 - C 0.36268 3.66113 -0.50269 -0.01624 -0.06138 0.03880 -178.69506 491.98690 447.36779 -0.01471 0.00000 0.00000 0.00000 - C 1.75834 2.60601 10.41777 0.02740 -0.01207 0.00972 45.90253 302.59803 -399.43806 -0.01891 0.00000 0.00000 0.00000 - C 4.61262 2.51261 10.36188 -0.03834 0.05468 -0.01887 1499.63344 112.91397 -59.86913 -0.00213 0.00000 0.00000 0.00000 - C 2.53724 3.85062 10.33850 -0.09304 -0.03559 -0.00930 237.08858 -32.39932 86.65830 0.02210 0.00000 0.00000 0.00000 - C 3.87835 3.76433 10.17115 0.06250 0.01902 0.03447 -354.68671 739.96046 -36.17711 -0.01116 0.00000 0.00000 0.00000 - C 2.54158 -0.12088 -0.48713 -0.03071 0.04892 0.04186 -969.15542 286.82343 -489.92803 -0.02690 0.00000 0.00000 0.00000 - C 5.37985 -0.15518 -0.33687 -0.08523 -0.01356 0.00565 -864.80553 -907.96301 -133.06391 -0.01755 0.00000 0.00000 0.00000 - C 3.23246 1.17988 -0.33924 -0.06341 -0.08305 -0.01122 -158.61775 -336.89079 -892.88835 0.01734 0.00000 0.00000 0.00000 - C 4.58816 1.04796 -0.39796 0.06600 0.02569 0.00881 -380.15851 259.83060 -1350.35958 0.00876 0.00000 0.00000 0.00000 - C 6.00674 0.15899 10.17063 0.05834 -0.01075 0.01757 474.91650 237.02489 171.72310 -0.01620 0.00000 0.00000 0.00000 - C 0.34061 0.05372 10.50120 -0.01107 0.02634 -0.02011 601.59352 -322.35026 411.64040 -0.00778 0.00000 0.00000 0.00000 - C 6.74420 1.41050 10.27264 -0.03130 -0.03453 0.01353 924.63436 264.04749 335.04119 0.00704 0.00000 0.00000 0.00000 - C -0.38393 1.31031 10.45196 0.01684 0.00587 -0.00342 -647.85990 936.97935 300.48801 -0.01589 0.00000 0.00000 0.00000 - C 2.43192 2.32181 -0.27636 0.09255 0.06351 -0.01618 698.43801 152.37965 -182.08755 0.00245 0.00000 0.00000 0.00000 - C 5.29920 2.28140 -0.42423 0.04879 -0.00657 0.01762 -301.85412 -565.06147 -233.29535 -0.00097 0.00000 0.00000 0.00000 - C 3.25088 3.61060 -0.39317 -0.06631 -0.05596 0.00844 -1410.67370 -735.78527 692.15522 0.00474 0.00000 0.00000 0.00000 - C 4.61538 3.47311 -0.28992 0.04325 0.06910 -0.02898 162.75966 168.93395 -1228.17557 0.00958 0.00000 0.00000 0.00000 - C 5.98798 2.64118 10.29735 0.06325 -0.03722 -0.00494 671.07981 -960.48305 -2399.22084 0.01539 0.00000 0.00000 0.00000 - C 0.33133 2.55479 10.50626 0.04076 -0.04949 -0.00596 -200.76653 491.21038 1585.59628 0.01496 0.00000 0.00000 0.00000 - C 6.81113 3.80910 10.24341 -0.08325 0.02655 0.01464 532.98745 -534.91031 780.11264 -0.02355 0.00000 0.00000 0.00000 - C -0.33681 3.72341 10.50241 -0.03059 0.06610 -0.02213 -180.30553 -413.65546 746.60853 0.03273 0.00000 0.00000 0.00000 -32 -time= 451.000 (fs) Energy= -186.47426 (Hartree) Temperature= 747.123 (Given Temp.= 682.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73606 -0.09566 -0.25836 0.02458 -0.00764 -0.02172 -4.43790 -44.40144 -178.27358 0.01653 0.00000 0.00000 0.00000 - C 1.05915 -0.08418 -0.32908 0.04022 0.01836 -0.01993 19.48546 -509.93478 180.95868 0.00758 0.00000 0.00000 0.00000 - C 7.47950 1.12472 -0.22025 -0.02382 0.01450 -0.02021 -633.22016 1032.01864 -63.90762 0.00574 0.00000 0.00000 0.00000 - C 0.34915 1.14604 -0.21310 0.02553 0.00240 -0.00932 -255.26011 392.17710 746.39988 0.00668 0.00000 0.00000 0.00000 - C 1.72624 0.11147 10.31503 0.04921 0.01889 0.03010 699.29816 -463.73746 1994.04862 -0.00292 0.00000 0.00000 0.00000 - C 4.61419 0.13184 10.23668 -0.01149 -0.04938 -0.00421 487.41068 460.15580 -1408.51658 0.00531 0.00000 0.00000 0.00000 - C 2.48177 1.35743 10.40554 -0.04182 -0.00172 -0.00569 705.69033 -269.75363 136.75498 -0.00510 0.00000 0.00000 0.00000 - C 3.88344 1.30039 10.44180 0.01814 0.02735 -0.02543 62.26925 -251.99872 -1138.59546 0.01306 0.00000 0.00000 0.00000 - C 6.78156 2.35153 -0.42153 -0.04096 -0.01353 0.01256 -137.22408 -1001.55738 -352.24787 -0.01810 0.00000 0.00000 0.00000 - C 1.07342 2.38551 -0.26627 -0.04394 0.00496 -0.02342 -1421.99258 989.76383 361.72019 -0.00774 0.00000 0.00000 0.00000 - C 7.42488 3.60717 -0.46303 0.03810 -0.00362 0.01829 403.81561 -2.21440 1226.35730 0.00025 0.00000 0.00000 0.00000 - C 0.36029 3.66340 -0.49678 -0.01807 -0.06426 0.03877 -239.11467 226.70490 591.13148 -0.00771 0.00000 0.00000 0.00000 - C 1.75990 2.60845 10.41430 0.02693 -0.01775 0.01249 155.96897 243.93896 -347.32483 -0.02224 0.00000 0.00000 0.00000 - C 4.62558 2.51593 10.36053 -0.05052 0.05124 -0.02195 1296.35724 331.85510 -134.81562 -0.00769 0.00000 0.00000 0.00000 - C 2.53575 3.84886 10.33896 -0.08804 -0.03591 -0.00747 -148.97198 -176.21049 46.06493 0.02536 0.00000 0.00000 0.00000 - C 3.87746 3.77227 10.17220 0.07011 0.01203 0.03274 -89.13442 794.03557 105.21598 -0.01359 0.00000 0.00000 0.00000 - C 2.53094 -0.11612 -0.49017 -0.02559 0.03753 0.04260 -1063.57024 476.83583 -304.17005 -0.02645 0.00000 0.00000 0.00000 - C 5.36801 -0.16453 -0.33793 -0.06904 -0.00407 0.00286 -1184.37049 -934.51435 -105.89804 -0.01628 0.00000 0.00000 0.00000 - C 3.22834 1.17323 -0.34834 -0.06010 -0.07505 -0.01076 -411.62310 -664.24826 -910.42365 0.01833 0.00000 0.00000 0.00000 - C 4.58717 1.05152 -0.41068 0.06057 0.01589 0.01123 -99.57688 356.19435 -1271.97238 0.00897 0.00000 0.00000 0.00000 - C 6.01371 0.16085 10.17301 0.05622 -0.01494 0.01706 697.38472 185.81703 237.77358 -0.02078 0.00000 0.00000 0.00000 - C 0.34598 0.05167 10.50437 -0.01755 0.03109 -0.01781 537.57875 -204.99411 316.78274 -0.01427 0.00000 0.00000 0.00000 - C 6.75188 1.41165 10.27644 -0.03745 -0.03913 0.00898 768.12155 115.22788 379.50354 0.01355 0.00000 0.00000 0.00000 - C -0.38952 1.31962 10.45473 0.03237 -0.00473 -0.00064 -558.88733 931.31232 277.05593 -0.01612 0.00000 0.00000 0.00000 - C 2.44245 2.32587 -0.27878 0.06403 0.05953 -0.01467 1053.07456 406.03004 -242.22501 0.00088 0.00000 0.00000 0.00000 - C 5.29826 2.27566 -0.42578 0.04828 0.00118 0.01481 -93.79246 -573.97828 -154.28524 -0.00022 0.00000 0.00000 0.00000 - C 3.23452 3.60120 -0.38612 -0.04734 -0.04575 0.00464 -1636.03592 -940.31032 704.66164 0.00349 0.00000 0.00000 0.00000 - C 4.61872 3.47755 -0.30299 0.02752 0.05956 -0.02571 333.64264 444.79524 -1307.40851 0.00806 0.00000 0.00000 0.00000 - C 5.99705 2.63036 10.27391 0.05971 -0.02617 0.00204 907.33948 -1081.68492 -2343.72067 0.01797 0.00000 0.00000 0.00000 - C 0.33104 2.55753 10.52137 0.04289 -0.05076 -0.00930 -28.57283 274.31594 1511.31828 0.01504 0.00000 0.00000 0.00000 - C 6.81291 3.80500 10.25156 -0.08445 0.02921 0.01011 177.41891 -410.00204 815.05268 -0.02373 0.00000 0.00000 0.00000 - C -0.33980 3.72209 10.50874 -0.02442 0.07067 -0.02062 -299.07117 -131.63797 632.98466 0.03612 0.00000 0.00000 0.00000 -32 -time= 452.000 (fs) Energy= -186.49084 (Hartree) Temperature= 803.698 (Given Temp.= 682.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73701 -0.09640 -0.26097 0.01439 -0.00818 -0.02020 95.71442 -74.07387 -260.95418 0.01032 0.00000 0.00000 0.00000 - C 1.06097 -0.08837 -0.32814 0.03319 0.03015 -0.01794 182.52703 -418.87798 94.02440 0.00707 0.00000 0.00000 0.00000 - C 7.47241 1.13530 -0.22169 -0.01614 -0.00302 -0.01856 -709.78099 1057.89796 -144.14249 0.01120 0.00000 0.00000 0.00000 - C 0.34772 1.14993 -0.20625 0.02296 0.00121 -0.01118 -143.19923 389.35710 684.47749 0.00256 0.00000 0.00000 0.00000 - C 1.73501 0.10774 10.33555 0.04043 0.02216 0.02509 877.10924 -372.01209 2052.47596 0.00057 0.00000 0.00000 0.00000 - C 4.61844 0.13428 10.22288 -0.01044 -0.04878 -0.00134 425.06397 244.51793 -1380.50845 0.00688 0.00000 0.00000 0.00000 - C 2.48690 1.35475 10.40664 -0.04358 0.00087 -0.00494 512.93893 -268.10779 109.15511 -0.00631 0.00000 0.00000 0.00000 - C 3.88478 1.29907 10.42974 0.02388 0.03419 -0.02412 134.08306 -132.64683 -1205.59655 0.01509 0.00000 0.00000 0.00000 - C 6.77857 2.34129 -0.42442 -0.04014 0.00390 0.01325 -299.42834 -1024.45700 -289.91567 -0.01551 0.00000 0.00000 0.00000 - C 1.05787 2.39529 -0.26372 -0.01784 -0.00471 -0.02241 -1555.10622 978.20713 254.78876 -0.01005 0.00000 0.00000 0.00000 - C 7.43034 3.60700 -0.45041 0.02756 -0.00557 0.01537 545.88936 -16.86932 1261.38076 -0.00125 0.00000 0.00000 0.00000 - C 0.35724 3.66298 -0.48948 -0.01800 -0.06280 0.03827 -304.95255 -41.97387 729.84217 -0.00083 0.00000 0.00000 0.00000 - C 1.76250 2.61009 10.41144 0.02429 -0.02284 0.01488 260.53970 163.91741 -285.40748 -0.02356 0.00000 0.00000 0.00000 - C 4.63608 2.52122 10.35833 -0.05691 0.04606 -0.02476 1049.28144 529.67899 -219.84411 -0.01228 0.00000 0.00000 0.00000 - C 2.53073 3.84569 10.33910 -0.07567 -0.03491 -0.00600 -502.33927 -316.65841 14.14881 0.02658 0.00000 0.00000 0.00000 - C 3.87945 3.78045 10.17455 0.07016 0.00540 0.03089 198.95973 817.49228 234.98558 -0.01535 0.00000 0.00000 0.00000 - C 2.51961 -0.10997 -0.49138 -0.02030 0.02370 0.04253 -1133.51909 614.22702 -121.16138 -0.02447 0.00000 0.00000 0.00000 - C 5.35373 -0.17374 -0.33884 -0.04824 0.00700 0.00011 -1427.20976 -921.09966 -90.92675 -0.01390 0.00000 0.00000 0.00000 - C 3.22191 1.16375 -0.35759 -0.05141 -0.06278 -0.01000 -642.91431 -948.24610 -925.06608 0.01770 0.00000 0.00000 0.00000 - C 4.58867 1.05562 -0.42254 0.04966 0.00572 0.01361 150.05379 409.40779 -1185.55566 0.00852 0.00000 0.00000 0.00000 - C 6.02275 0.16204 10.17600 0.04972 -0.01919 0.01634 903.75726 119.08587 299.49755 -0.02447 0.00000 0.00000 0.00000 - C 0.35047 0.05095 10.50671 -0.02178 0.03452 -0.01545 448.96322 -71.93286 234.13041 -0.01937 0.00000 0.00000 0.00000 - C 6.75779 1.41117 10.28048 -0.04022 -0.04266 0.00481 591.15907 -47.67010 403.81288 0.01982 0.00000 0.00000 0.00000 - C -0.39361 1.32845 10.45739 0.04565 -0.01420 0.00189 -409.23109 882.18632 265.51623 -0.01538 0.00000 0.00000 0.00000 - C 2.45525 2.33222 -0.28172 0.03384 0.05061 -0.01285 1279.80878 635.18269 -294.18508 -0.00027 0.00000 0.00000 0.00000 - C 5.29932 2.27015 -0.42667 0.04589 0.01037 0.01194 105.63541 -550.75296 -89.14323 0.00061 0.00000 0.00000 0.00000 - C 3.21676 3.59023 -0.37911 -0.02542 -0.03160 0.00031 -1776.13431 -1096.26312 700.88739 0.00238 0.00000 0.00000 0.00000 - C 4.62307 3.48428 -0.31669 0.01006 0.04596 -0.02200 434.90804 672.85137 -1370.09939 0.00591 0.00000 0.00000 0.00000 - C 6.00826 2.61883 10.25131 0.05075 -0.01443 0.00862 1121.16904 -1153.43759 -2260.28219 0.01891 0.00000 0.00000 0.00000 - C 0.33251 2.55812 10.53562 0.04120 -0.04610 -0.01264 146.85522 59.00810 1424.94775 0.01402 0.00000 0.00000 0.00000 - C 6.81119 3.80222 10.25986 -0.08102 0.03035 0.00602 -171.79823 -278.01796 829.99419 -0.02240 0.00000 0.00000 0.00000 - C -0.34369 3.72369 10.51403 -0.01661 0.06954 -0.01912 -388.80335 160.07952 528.72324 0.03726 0.00000 0.00000 0.00000 -32 -time= 453.000 (fs) Energy= -186.50555 (Hartree) Temperature= 853.417 (Given Temp.= 682.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73852 -0.09745 -0.26432 0.00441 -0.00880 -0.01848 151.06080 -104.87372 -334.50699 0.00352 0.00000 0.00000 0.00000 - C 1.06409 -0.09120 -0.32796 0.02326 0.03819 -0.01570 311.43680 -282.41599 17.93041 0.00589 0.00000 0.00000 0.00000 - C 7.46489 1.14541 -0.22384 -0.00706 -0.02108 -0.01651 -751.89528 1010.58545 -214.87968 0.01603 0.00000 0.00000 0.00000 - C 0.34727 1.15375 -0.20009 0.01887 0.00014 -0.01317 -45.08223 381.37794 616.29193 -0.00188 0.00000 0.00000 0.00000 - C 1.74513 0.10505 10.35642 0.02903 0.02403 0.02026 1012.46055 -269.59227 2086.46395 0.00362 0.00000 0.00000 0.00000 - C 4.62212 0.13466 10.20948 -0.00781 -0.04491 0.00177 368.55484 38.08102 -1340.30838 0.00810 0.00000 0.00000 0.00000 - C 2.49009 1.35219 10.40749 -0.04104 0.00281 -0.00409 318.76202 -255.67882 85.39406 -0.00699 0.00000 0.00000 0.00000 - C 3.88705 1.29917 10.41710 0.02700 0.03864 -0.02286 226.74437 10.78662 -1263.81529 0.01583 0.00000 0.00000 0.00000 - C 6.77404 2.33154 -0.42669 -0.03797 0.02131 0.01376 -452.72535 -974.67243 -226.49501 -0.01198 0.00000 0.00000 0.00000 - C 1.04211 2.40456 -0.26217 0.00629 -0.01456 -0.02093 -1576.14935 926.69111 155.17238 -0.01131 0.00000 0.00000 0.00000 - C 7.43674 3.60661 -0.43759 0.01551 -0.00711 0.01233 639.89499 -38.95857 1282.04747 -0.00268 0.00000 0.00000 0.00000 - C 0.35356 3.66002 -0.48087 -0.01590 -0.05658 0.03730 -368.04231 -295.94007 861.21977 0.00555 0.00000 0.00000 0.00000 - C 1.76601 2.61074 10.40929 0.01977 -0.02738 0.01690 350.68613 65.61431 -215.49245 -0.02293 0.00000 0.00000 0.00000 - C 4.64391 2.52822 10.35520 -0.05760 0.03948 -0.02744 783.14484 699.43169 -313.27965 -0.01579 0.00000 0.00000 0.00000 - C 2.52279 3.84121 10.33899 -0.05738 -0.03235 -0.00486 -793.36668 -448.10500 -10.79022 0.02588 0.00000 0.00000 0.00000 - C 3.88422 3.78857 10.17808 0.06355 -0.00102 0.02891 477.67188 812.39412 352.76311 -0.01630 0.00000 0.00000 0.00000 - C 2.50782 -0.10307 -0.49082 -0.01498 0.00836 0.04160 -1178.52155 690.24541 55.73196 -0.02113 0.00000 0.00000 0.00000 - C 5.33797 -0.18236 -0.33972 -0.02503 0.01941 -0.00252 -1576.08855 -862.13371 -87.53203 -0.01034 0.00000 0.00000 0.00000 - C 3.21361 1.15203 -0.36695 -0.03853 -0.04656 -0.00893 -830.64541 -1172.09950 -935.12989 0.01524 0.00000 0.00000 0.00000 - C 4.59214 1.05981 -0.43345 0.03479 -0.00422 0.01586 347.02389 419.11625 -1091.00478 0.00729 0.00000 0.00000 0.00000 - C 6.03351 0.16241 10.17956 0.03936 -0.02323 0.01528 1075.98958 37.13865 355.97831 -0.02697 0.00000 0.00000 0.00000 - C 0.35393 0.05166 10.50835 -0.02369 0.03671 -0.01298 345.54807 70.83890 163.50733 -0.02285 0.00000 0.00000 0.00000 - C 6.76187 1.40898 10.28458 -0.03897 -0.04488 0.00129 408.06483 -219.54232 409.96282 0.02539 0.00000 0.00000 0.00000 - C -0.39571 1.33640 10.46003 0.05547 -0.02236 0.00403 -210.05828 795.24463 264.36873 -0.01385 0.00000 0.00000 0.00000 - C 2.46900 2.34042 -0.28509 0.00446 0.03598 -0.01094 1375.05403 819.94363 -336.76610 -0.00043 0.00000 0.00000 0.00000 - C 5.30221 2.26525 -0.42705 0.04150 0.02011 0.00900 288.74486 -490.33322 -37.70261 0.00116 0.00000 0.00000 0.00000 - C 3.19856 3.57835 -0.37232 -0.00202 -0.01346 -0.00446 -1820.67087 -1188.44966 678.87911 0.00177 0.00000 0.00000 0.00000 - C 4.62768 3.49266 -0.33083 -0.00760 0.02879 -0.01791 461.44121 837.44640 -1414.22034 0.00331 0.00000 0.00000 0.00000 - C 6.02117 2.60709 10.22980 0.03701 -0.00246 0.01479 1290.41786 -1173.90095 -2150.43665 0.01827 0.00000 0.00000 0.00000 - C 0.33560 2.55682 10.54889 0.03631 -0.03649 -0.01591 309.52140 -130.37486 1326.32446 0.01213 0.00000 0.00000 0.00000 - C 6.80623 3.80077 10.26813 -0.07305 0.02993 0.00255 -495.52998 -145.41355 826.92161 -0.01975 0.00000 0.00000 0.00000 - C -0.34813 3.72807 10.51836 -0.00802 0.06343 -0.01760 -443.44709 437.54851 433.40265 0.03621 0.00000 0.00000 0.00000 -32 -time= 454.000 (fs) Energy= -186.51554 (Hartree) Temperature= 875.642 (Given Temp.= 681.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74016 -0.09882 -0.26830 -0.00422 -0.00927 -0.01652 163.76197 -136.98466 -398.04977 -0.00335 0.00000 0.00000 0.00000 - C 1.06804 -0.09237 -0.32842 0.01065 0.04215 -0.01323 395.16938 -117.44895 -46.53222 0.00413 0.00000 0.00000 0.00000 - C 7.45734 1.15431 -0.22658 0.00253 -0.03819 -0.01429 -754.55516 890.00097 -274.58551 0.01973 0.00000 0.00000 0.00000 - C 0.34760 1.15744 -0.19468 0.01369 -0.00092 -0.01515 33.13627 368.78235 541.43839 -0.00642 0.00000 0.00000 0.00000 - C 1.75609 0.10342 10.37738 0.01599 0.02432 0.01551 1095.42271 -162.60337 2096.59426 0.00609 0.00000 0.00000 0.00000 - C 4.62536 0.13320 10.19661 -0.00401 -0.03797 0.00511 324.10114 -145.69623 -1286.81198 0.00875 0.00000 0.00000 0.00000 - C 2.49150 1.34983 10.40815 -0.03463 0.00417 -0.00321 140.98762 -235.41832 65.77019 -0.00713 0.00000 0.00000 0.00000 - C 3.89033 1.30085 10.40397 0.02742 0.04053 -0.02168 328.60129 167.42266 -1313.04874 0.01519 0.00000 0.00000 0.00000 - C 6.76812 2.32300 -0.42832 -0.03413 0.03721 0.01426 -591.35212 -854.36623 -162.80537 -0.00774 0.00000 0.00000 0.00000 - C 1.02715 2.41291 -0.26152 0.02724 -0.02431 -0.01897 -1496.08390 835.49380 64.71055 -0.01151 0.00000 0.00000 0.00000 - C 7.44355 3.60594 -0.42472 0.00251 -0.00812 0.00923 680.80649 -66.49830 1287.75618 -0.00394 0.00000 0.00000 0.00000 - C 0.34936 3.65486 -0.47104 -0.01191 -0.04597 0.03584 -419.91222 -515.57829 982.94662 0.01114 0.00000 0.00000 0.00000 - C 1.77020 2.61026 10.40790 0.01380 -0.03123 0.01857 418.89346 -47.87852 -139.40702 -0.02062 0.00000 0.00000 0.00000 - C 4.64913 2.53657 10.35106 -0.05337 0.03178 -0.03002 522.02874 835.68931 -413.97639 -0.01809 0.00000 0.00000 0.00000 - C 2.51280 3.83557 10.33869 -0.03547 -0.02795 -0.00383 -999.07644 -564.05203 -30.19829 0.02359 0.00000 0.00000 0.00000 - C 3.89142 3.79637 10.18266 0.05187 -0.00733 0.02667 719.36035 780.16653 457.98474 -0.01628 0.00000 0.00000 0.00000 - C 2.49584 -0.09607 -0.48860 -0.00952 -0.00752 0.03981 -1198.61986 700.35442 222.77129 -0.01662 0.00000 0.00000 0.00000 - C 5.32174 -0.18990 -0.34066 -0.00137 0.03253 -0.00503 -1623.29104 -753.43582 -94.77948 -0.00577 0.00000 0.00000 0.00000 - C 3.20402 1.13882 -0.37634 -0.02301 -0.02722 -0.00751 -958.46405 -1320.72267 -939.10829 0.01123 0.00000 0.00000 0.00000 - C 4.59690 1.06368 -0.44334 0.01796 -0.01315 0.01785 476.37653 387.49652 -988.88588 0.00523 0.00000 0.00000 0.00000 - C 6.04550 0.16183 10.18362 0.02588 -0.02676 0.01385 1198.72013 -58.50277 405.71016 -0.02798 0.00000 0.00000 0.00000 - C 0.35630 0.05383 10.50940 -0.02342 0.03770 -0.01042 237.36297 217.56591 105.06592 -0.02465 0.00000 0.00000 0.00000 - C 6.76423 1.40503 10.28859 -0.03348 -0.04546 -0.00141 235.64327 -394.30174 400.99018 0.02981 0.00000 0.00000 0.00000 - C -0.39548 1.34317 10.46275 0.06096 -0.02908 0.00563 22.59854 676.91202 271.55075 -0.01173 0.00000 0.00000 0.00000 - C 2.48246 2.34980 -0.28879 -0.02283 0.01577 -0.00909 1345.64893 937.81212 -369.61711 0.00046 0.00000 0.00000 0.00000 - C 5.30668 2.26133 -0.42704 0.03497 0.02935 0.00610 447.39912 -391.65315 0.14217 0.00131 0.00000 0.00000 0.00000 - C 3.18090 3.56633 -0.36595 0.02153 0.00821 -0.00939 -1765.90897 -1202.01406 637.23641 0.00176 0.00000 0.00000 0.00000 - C 4.63183 3.50191 -0.34521 -0.02415 0.00932 -0.01362 414.60329 925.47512 -1438.12221 0.00037 0.00000 0.00000 0.00000 - C 6.03513 2.59566 10.20964 0.01985 0.00912 0.02059 1396.17158 -1143.28102 -2016.03484 0.01628 0.00000 0.00000 0.00000 - C 0.34007 2.55408 10.56104 0.02922 -0.02354 -0.01899 446.37067 -274.12572 1215.78836 0.00967 0.00000 0.00000 0.00000 - C 6.79848 3.80058 10.27622 -0.06086 0.02791 -0.00027 -775.19078 -18.78102 808.62834 -0.01610 0.00000 0.00000 0.00000 - C -0.35273 3.73487 10.52183 0.00027 0.05369 -0.01606 -460.70992 680.17115 346.87858 0.03322 0.00000 0.00000 0.00000 -32 -time= 455.000 (fs) Energy= -186.51933 (Hartree) Temperature= 857.436 (Given Temp.= 681.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74157 -0.10051 -0.27280 -0.01090 -0.00943 -0.01437 140.69949 -169.62760 -450.73303 -0.00972 0.00000 0.00000 0.00000 - C 1.07228 -0.09179 -0.32941 -0.00393 0.04229 -0.01047 424.10404 57.95521 -98.58029 0.00195 0.00000 0.00000 0.00000 - C 7.45017 1.16133 -0.22981 0.01141 -0.05261 -0.01217 -716.92938 702.74466 -322.68921 0.02190 0.00000 0.00000 0.00000 - C 0.34848 1.16095 -0.19007 0.00796 -0.00209 -0.01711 87.51308 351.73183 460.27695 -0.01069 0.00000 0.00000 0.00000 - C 1.76729 0.10284 10.39822 0.00249 0.02284 0.01065 1120.65364 -57.95093 2083.59169 0.00782 0.00000 0.00000 0.00000 - C 4.62833 0.13026 10.18441 0.00041 -0.02838 0.00856 296.09546 -294.53770 -1219.50606 0.00864 0.00000 0.00000 0.00000 - C 2.49145 1.34774 10.40865 -0.02518 0.00512 -0.00245 -4.71434 -209.91559 50.31065 -0.00676 0.00000 0.00000 0.00000 - C 3.89461 1.30411 10.39044 0.02549 0.03999 -0.02054 428.03257 325.94386 -1353.55867 0.01322 0.00000 0.00000 0.00000 - C 6.76104 2.31627 -0.42931 -0.02810 0.05009 0.01489 -708.48998 -672.34419 -99.03851 -0.00321 0.00000 0.00000 0.00000 - C 1.01383 2.41998 -0.26167 0.04457 -0.03354 -0.01666 -1331.28865 706.58256 -14.68658 -0.01080 0.00000 0.00000 0.00000 - C 7.45021 3.60497 -0.41193 -0.01075 -0.00862 0.00622 666.35149 -97.02830 1278.55959 -0.00487 0.00000 0.00000 0.00000 - C 0.34483 3.64803 -0.46011 -0.00655 -0.03198 0.03390 -453.05263 -683.50983 1092.81079 0.01570 0.00000 0.00000 0.00000 - C 1.77480 2.60854 10.40731 0.00688 -0.03425 0.01989 459.73731 -172.89310 -58.99448 -0.01694 0.00000 0.00000 0.00000 - C 4.65199 2.54592 10.34585 -0.04547 0.02316 -0.03228 286.45540 934.47772 -520.88831 -0.01913 0.00000 0.00000 0.00000 - C 2.50174 3.82900 10.33825 -0.01246 -0.02164 -0.00270 -1106.89591 -657.05807 -44.69609 0.02013 0.00000 0.00000 0.00000 - C 3.90045 3.80360 10.18816 0.03703 -0.01339 0.02407 903.89421 722.15766 549.64446 -0.01524 0.00000 0.00000 0.00000 - C 2.48390 -0.08962 -0.48483 -0.00374 -0.02280 0.03730 -1193.83943 644.50390 376.27259 -0.01117 0.00000 0.00000 0.00000 - C 5.30604 -0.19584 -0.34178 0.02084 0.04524 -0.00727 -1570.03292 -594.04398 -111.81989 -0.00058 0.00000 0.00000 0.00000 - C 3.19385 1.12499 -0.38569 -0.00646 -0.00607 -0.00578 -1017.14576 -1383.36214 -935.63240 0.00629 0.00000 0.00000 0.00000 - C 4.60222 1.06688 -0.45214 0.00128 -0.02023 0.01947 532.02400 320.10528 -880.66081 0.00244 0.00000 0.00000 0.00000 - C 6.05810 0.16018 10.18809 0.01026 -0.02946 0.01194 1260.36923 -165.00836 447.18706 -0.02729 0.00000 0.00000 0.00000 - C 0.35764 0.05746 10.50999 -0.02122 0.03753 -0.00774 133.69792 362.78064 58.93277 -0.02478 0.00000 0.00000 0.00000 - C 6.76514 1.39939 10.29239 -0.02427 -0.04400 -0.00322 91.20646 -564.54236 380.69527 0.03267 0.00000 0.00000 0.00000 - C -0.39279 1.34851 10.46559 0.06176 -0.03418 0.00664 269.25677 534.36473 284.51987 -0.00919 0.00000 0.00000 0.00000 - C 2.49450 2.35948 -0.29272 -0.04716 -0.00865 -0.00749 1204.23931 967.87124 -393.17922 0.00208 0.00000 0.00000 0.00000 - C 5.31241 2.25875 -0.42680 0.02609 0.03700 0.00322 573.15247 -258.29901 24.84623 0.00116 0.00000 0.00000 0.00000 - C 3.16475 3.55508 -0.36019 0.04374 0.03192 -0.01417 -1614.54381 -1125.11793 575.97456 0.00222 0.00000 0.00000 0.00000 - C 4.63484 3.51121 -0.35963 -0.03842 -0.01056 -0.00930 301.54144 929.81038 -1441.37828 -0.00269 0.00000 0.00000 0.00000 - C 6.04939 2.58501 10.19105 0.00117 0.01967 0.02602 1426.18399 -1064.82439 -1859.45694 0.01320 0.00000 0.00000 0.00000 - C 0.34556 2.55048 10.57199 0.02098 -0.00912 -0.02176 548.83160 -359.74180 1094.62342 0.00687 0.00000 0.00000 0.00000 - C 6.78854 3.80153 10.28400 -0.04515 0.02419 -0.00247 -994.16715 95.23480 778.18520 -0.01185 0.00000 0.00000 0.00000 - C -0.35716 3.74361 10.52452 0.00735 0.04182 -0.01455 -442.93992 873.54081 269.06768 0.02861 0.00000 0.00000 0.00000 -32 -time= 456.000 (fs) Energy= -186.51734 (Hartree) Temperature= 798.433 (Given Temp.= 681.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74248 -0.10253 -0.27772 -0.01552 -0.00915 -0.01212 91.17976 -201.47046 -492.05128 -0.01505 0.00000 0.00000 0.00000 - C 1.07620 -0.08952 -0.33078 -0.01938 0.03917 -0.00744 392.16440 227.32963 -137.36639 -0.00040 0.00000 0.00000 0.00000 - C 7.44374 1.16596 -0.23341 0.01849 -0.06278 -0.01042 -643.59324 462.84402 -359.94094 0.02233 0.00000 0.00000 0.00000 - C 0.34964 1.16425 -0.18634 0.00209 -0.00359 -0.01899 116.50841 330.02416 373.49922 -0.01428 0.00000 0.00000 0.00000 - C 1.77818 0.10321 10.41870 -0.01037 0.01957 0.00574 1088.48767 36.91626 2048.20458 0.00872 0.00000 0.00000 0.00000 - C 4.63119 0.12627 10.17302 0.00487 -0.01684 0.01189 286.60930 -398.52645 -1138.84281 0.00772 0.00000 0.00000 0.00000 - C 2.49039 1.34592 10.40903 -0.01370 0.00561 -0.00183 -106.66291 -181.22383 38.43346 -0.00591 0.00000 0.00000 0.00000 - C 3.89977 1.30887 10.37658 0.02171 0.03728 -0.01942 515.32220 475.91217 -1385.86566 0.01009 0.00000 0.00000 0.00000 - C 6.75308 2.31184 -0.42966 -0.01951 0.05862 0.01578 -795.76919 -443.77470 -34.92355 0.00118 0.00000 0.00000 0.00000 - C 1.00283 2.42542 -0.26248 0.05823 -0.04171 -0.01411 -1100.27747 543.91216 -81.74555 -0.00941 0.00000 0.00000 0.00000 - C 7.45618 3.60369 -0.39938 -0.02346 -0.00872 0.00340 597.62188 -128.32973 1255.56042 -0.00534 0.00000 0.00000 0.00000 - C 0.34021 3.64016 -0.44822 -0.00056 -0.01612 0.03147 -462.51733 -787.44892 1189.08772 0.01900 0.00000 0.00000 0.00000 - C 1.77950 2.60548 10.40754 -0.00038 -0.03596 0.02077 470.30241 -305.30735 23.87884 -0.01226 0.00000 0.00000 0.00000 - C 4.65290 2.55585 10.33953 -0.03525 0.01379 -0.03414 91.20562 993.20261 -632.23877 -0.01886 0.00000 0.00000 0.00000 - C 2.49058 3.82180 10.33771 0.00937 -0.01370 -0.00128 -1115.70956 -720.06538 -53.99582 0.01589 0.00000 0.00000 0.00000 - C 3.91065 3.81000 10.19442 0.02072 -0.01883 0.02107 1020.02940 640.64034 626.52820 -0.01324 0.00000 0.00000 0.00000 - C 2.47226 -0.08435 -0.47970 0.00259 -0.03639 0.03423 -1164.00397 527.72374 513.34512 -0.00517 0.00000 0.00000 0.00000 - C 5.29178 -0.19972 -0.34315 0.04010 0.05584 -0.00922 -1426.28912 -388.10843 -137.12907 0.00478 0.00000 0.00000 0.00000 - C 3.18380 1.11143 -0.39493 0.00945 0.01508 -0.00392 -1004.99664 -1355.79671 -923.84870 0.00109 0.00000 0.00000 0.00000 - C 4.60739 1.06914 -0.45983 -0.01349 -0.02471 0.02064 517.14982 225.97430 -768.51912 -0.00079 0.00000 0.00000 0.00000 - C 6.07065 0.15739 10.19288 -0.00640 -0.03085 0.00966 1254.46235 -278.28843 478.70988 -0.02482 0.00000 0.00000 0.00000 - C 0.35806 0.06247 10.51024 -0.01740 0.03610 -0.00494 42.59586 501.38619 25.27754 -0.02338 0.00000 0.00000 0.00000 - C 6.76504 1.39217 10.29593 -0.01257 -0.04012 -0.00424 -10.68865 -721.74540 353.24385 0.03376 0.00000 0.00000 0.00000 - C -0.38770 1.35227 10.46860 0.05809 -0.03746 0.00705 509.65234 375.58114 300.70099 -0.00638 0.00000 0.00000 0.00000 - C 2.50417 2.36844 -0.29681 -0.06764 -0.03449 -0.00628 967.52399 896.31811 -408.78607 0.00400 0.00000 0.00000 0.00000 - C 5.31899 2.25777 -0.42643 0.01484 0.04228 0.00049 657.36522 -98.45218 36.95641 0.00092 0.00000 0.00000 0.00000 - C 3.15099 3.54555 -0.35522 0.06301 0.05512 -0.01843 -1376.23585 -953.17027 496.74847 0.00288 0.00000 0.00000 0.00000 - C 4.63619 3.51973 -0.37388 -0.04939 -0.02851 -0.00508 134.33849 851.91728 -1424.78152 -0.00575 0.00000 0.00000 0.00000 - C 6.06316 2.57556 10.17421 -0.01701 0.02844 0.03093 1377.17019 -944.88069 -1683.84499 0.00934 0.00000 0.00000 0.00000 - C 0.35169 2.54665 10.58164 0.01259 0.00507 -0.02410 613.27046 -383.15865 965.04814 0.00388 0.00000 0.00000 0.00000 - C 6.77714 3.80343 10.29139 -0.02697 0.01862 -0.00410 -1139.81702 189.79527 738.78043 -0.00731 0.00000 0.00000 0.00000 - C -0.36113 3.75371 10.52652 0.01274 0.02927 -0.01308 -396.39880 1010.27018 199.87696 0.02277 0.00000 0.00000 0.00000 -32 -time= 457.000 (fs) Energy= -186.51179 (Hartree) Temperature= 711.604 (Given Temp.= 680.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74273 -0.10484 -0.28295 -0.01825 -0.00828 -0.00981 24.72070 -230.77505 -522.16809 -0.01892 0.00000 0.00000 0.00000 - C 1.07919 -0.08575 -0.33241 -0.03435 0.03352 -0.00420 298.43700 377.37510 -162.22140 -0.00260 0.00000 0.00000 0.00000 - C 7.43830 1.16787 -0.23729 0.02296 -0.06771 -0.00915 -543.73858 190.40064 -388.27178 0.02100 0.00000 0.00000 0.00000 - C 0.35085 1.16728 -0.18352 -0.00358 -0.00545 -0.02071 120.48246 302.70214 282.06565 -0.01682 0.00000 0.00000 0.00000 - C 1.78822 0.10436 10.43862 -0.02162 0.01469 0.00081 1004.36456 114.84152 1992.27334 0.00875 0.00000 0.00000 0.00000 - C 4.63414 0.12176 10.16256 0.00887 -0.00433 0.01497 295.29152 -451.36383 -1046.57124 0.00598 0.00000 0.00000 0.00000 - C 2.48881 1.34441 10.40933 -0.00136 0.00561 -0.00140 -158.08031 -151.46055 29.52444 -0.00463 0.00000 0.00000 0.00000 - C 3.90560 1.31495 10.36247 0.01679 0.03267 -0.01824 583.43093 608.67021 -1411.02752 0.00610 0.00000 0.00000 0.00000 - C 6.74464 2.30995 -0.42935 -0.00829 0.06207 0.01702 -844.09181 -188.93870 30.40092 0.00510 0.00000 0.00000 0.00000 - C 0.99461 2.42896 -0.26384 0.06836 -0.04821 -0.01153 -821.60337 353.77584 -135.78298 -0.00751 0.00000 0.00000 0.00000 - C 7.46098 3.60210 -0.38717 -0.03464 -0.00863 0.00085 479.39852 -158.72271 1220.79776 -0.00529 0.00000 0.00000 0.00000 - C 0.33574 3.63193 -0.43551 0.00527 -0.00014 0.02869 -446.87430 -822.34919 1270.69873 0.02090 0.00000 0.00000 0.00000 - C 1.78400 2.60109 10.40862 -0.00717 -0.03602 0.02127 450.60418 -439.28996 107.17683 -0.00696 0.00000 0.00000 0.00000 - C 4.65235 2.56596 10.33206 -0.02392 0.00392 -0.03532 -55.22742 1010.71103 -746.20512 -0.01732 0.00000 0.00000 0.00000 - C 2.48023 3.81432 10.33713 0.02836 -0.00466 0.00053 -1034.57263 -747.73726 -57.08053 0.01115 0.00000 0.00000 0.00000 - C 3.92130 3.81540 10.20130 0.00432 -0.02313 0.01769 1064.61859 539.51876 687.71839 -0.01048 0.00000 0.00000 0.00000 - C 2.46117 -0.08075 -0.47338 0.00956 -0.04714 0.03088 -1108.46275 359.76909 632.27867 0.00094 0.00000 0.00000 0.00000 - C 5.27969 -0.20118 -0.34485 0.05504 0.06254 -0.01085 -1208.51565 -146.67653 -169.19712 0.00978 0.00000 0.00000 0.00000 - C 3.17452 1.09901 -0.40397 0.02330 0.03428 -0.00205 -927.78890 -1242.21752 -904.03096 -0.00378 0.00000 0.00000 0.00000 - C 4.61182 1.07031 -0.46638 -0.02518 -0.02613 0.02133 442.47256 117.07369 -655.12473 -0.00404 0.00000 0.00000 0.00000 - C 6.08245 0.15347 10.19787 -0.02301 -0.03052 0.00710 1179.99910 -392.60041 499.37441 -0.02067 0.00000 0.00000 0.00000 - C 0.35777 0.06876 10.51028 -0.01231 0.03326 -0.00208 -29.60311 628.36682 4.25958 -0.02061 0.00000 0.00000 0.00000 - C 6.76442 1.38360 10.29915 0.00008 -0.03364 -0.00470 -61.23512 -856.48534 322.38260 0.03297 0.00000 0.00000 0.00000 - C -0.38044 1.35436 10.47178 0.05068 -0.03863 0.00695 725.50624 209.20081 317.67423 -0.00334 0.00000 0.00000 0.00000 - C 2.51073 2.37566 -0.30099 -0.08297 -0.05761 -0.00553 655.87553 721.82430 -418.41829 0.00565 0.00000 0.00000 0.00000 - C 5.32591 2.25853 -0.42605 0.00147 0.04469 -0.00207 692.12169 76.78275 37.51970 0.00083 0.00000 0.00000 0.00000 - C 3.14031 3.53862 -0.35120 0.07746 0.07420 -0.02181 -1067.51058 -692.81261 402.80177 0.00344 0.00000 0.00000 0.00000 - C 4.63547 3.52676 -0.38778 -0.05622 -0.04212 -0.00102 -71.10478 703.37207 -1390.26555 -0.00866 0.00000 0.00000 0.00000 - C 6.07571 2.56763 10.15928 -0.03293 0.03478 0.03511 1254.94786 -793.02180 -1493.30046 0.00494 0.00000 0.00000 0.00000 - C 0.35809 2.54317 10.58994 0.00467 0.01774 -0.02594 640.60111 -347.77631 830.03755 0.00074 0.00000 0.00000 0.00000 - C 6.76509 3.80601 10.29832 -0.00756 0.01132 -0.00517 -1205.07722 257.95922 693.57882 -0.00271 0.00000 0.00000 0.00000 - C -0.36442 3.76461 10.52791 0.01626 0.01702 -0.01169 -329.38597 1089.88379 139.10240 0.01608 0.00000 0.00000 0.00000 -32 -time= 458.000 (fs) Energy= -186.50593 (Hartree) Temperature= 618.623 (Given Temp.= 680.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74222 -0.10739 -0.28836 -0.01956 -0.00680 -0.00756 -50.25441 -255.36805 -541.61859 -0.02108 0.00000 0.00000 0.00000 - C 1.08066 -0.08076 -0.33414 -0.04741 0.02609 -0.00090 147.57759 498.61533 -172.92285 -0.00434 0.00000 0.00000 0.00000 - C 7.43400 1.16695 -0.24140 0.02454 -0.06702 -0.00844 -429.52563 -91.49742 -410.26197 0.01808 0.00000 0.00000 0.00000 - C 0.35186 1.16997 -0.18165 -0.00880 -0.00771 -0.02224 101.28981 268.83453 187.13293 -0.01806 0.00000 0.00000 0.00000 - C 1.79700 0.10606 10.45780 -0.03053 0.00862 -0.00402 877.65806 169.92474 1918.11262 0.00794 0.00000 0.00000 0.00000 - C 4.63734 0.11725 10.15311 0.01191 0.00806 0.01767 319.77028 -451.35445 -945.18142 0.00350 0.00000 0.00000 0.00000 - C 2.48723 1.34318 10.40956 0.01066 0.00504 -0.00111 -157.45781 -122.80221 22.70807 -0.00302 0.00000 0.00000 0.00000 - C 3.91189 1.32213 10.34817 0.01131 0.02662 -0.01694 628.79522 717.46071 -1430.10636 0.00163 0.00000 0.00000 0.00000 - C 6.73619 2.31065 -0.42837 0.00494 0.06032 0.01852 -844.89495 70.04319 98.24443 0.00830 0.00000 0.00000 0.00000 - C 0.98949 2.43040 -0.26561 0.07493 -0.05226 -0.00910 -512.52994 144.58284 -177.25401 -0.00521 0.00000 0.00000 0.00000 - C 7.46418 3.60023 -0.37540 -0.04336 -0.00849 -0.00136 320.30579 -187.52887 1176.77437 -0.00473 0.00000 0.00000 0.00000 - C 0.33166 3.62402 -0.42214 0.01031 0.01434 0.02572 -408.14375 -790.94064 1337.62873 0.02127 0.00000 0.00000 0.00000 - C 1.78804 2.59541 10.41051 -0.01299 -0.03396 0.02137 404.00550 -568.22927 189.25434 -0.00142 0.00000 0.00000 0.00000 - C 4.65085 2.57583 10.32346 -0.01252 -0.00604 -0.03578 -150.08479 987.31152 -860.38248 -0.01455 0.00000 0.00000 0.00000 - C 2.47144 3.80695 10.33661 0.04344 0.00456 0.00273 -879.37105 -737.55391 -52.70214 0.00614 0.00000 0.00000 0.00000 - C 3.93171 3.81965 10.20863 -0.01107 -0.02575 0.01407 1040.72806 424.77430 732.69922 -0.00722 0.00000 0.00000 0.00000 - C 2.45091 -0.07920 -0.46605 0.01710 -0.05412 0.02743 -1026.59776 154.67165 732.89794 0.00677 0.00000 0.00000 0.00000 - C 5.27031 -0.20006 -0.34691 0.06489 0.06388 -0.01228 -938.40883 112.58178 -206.59104 0.01391 0.00000 0.00000 0.00000 - C 3.16655 1.08846 -0.41274 0.03382 0.04975 -0.00029 -797.26385 -1054.92508 -877.19273 -0.00779 0.00000 0.00000 0.00000 - C 4.61505 1.07038 -0.47181 -0.03324 -0.02435 0.02157 323.15985 6.57403 -543.17543 -0.00688 0.00000 0.00000 0.00000 - C 6.09285 0.14846 10.20296 -0.03840 -0.02820 0.00438 1040.83775 -501.08054 508.73656 -0.01508 0.00000 0.00000 0.00000 - C 0.35698 0.07615 10.51024 -0.00630 0.02882 0.00082 -78.38408 738.79721 -4.33729 -0.01666 0.00000 0.00000 0.00000 - C 6.76384 1.37401 10.30206 0.01206 -0.02481 -0.00483 -58.54496 -959.57244 290.81356 0.03032 0.00000 0.00000 0.00000 - C -0.37141 1.35480 10.47511 0.04042 -0.03746 0.00645 902.76282 44.47424 333.50933 -0.00004 0.00000 0.00000 0.00000 - C 2.51367 2.38026 -0.30524 -0.09171 -0.07381 -0.00532 293.97796 460.18222 -424.56960 0.00639 0.00000 0.00000 0.00000 - C 5.33262 2.26108 -0.42577 -0.01334 0.04426 -0.00443 671.14622 254.97264 27.68432 0.00106 0.00000 0.00000 0.00000 - C 3.13319 3.53497 -0.34821 0.08541 0.08537 -0.02416 -711.97675 -365.06584 298.73430 0.00354 0.00000 0.00000 0.00000 - C 4.63251 3.53181 -0.40118 -0.05851 -0.04953 0.00288 -296.27626 505.25248 -1340.33070 -0.01122 0.00000 0.00000 0.00000 - C 6.08644 2.56142 10.14635 -0.04528 0.03819 0.03847 1072.62243 -621.17246 -1292.88054 0.00019 0.00000 0.00000 0.00000 - C 0.36444 2.54055 10.59687 -0.00244 0.02805 -0.02728 634.60272 -262.32705 692.62207 -0.00248 0.00000 0.00000 0.00000 - C 6.75320 3.80895 10.30478 0.01171 0.00255 -0.00576 -1188.87471 293.84292 645.63726 0.00181 0.00000 0.00000 0.00000 - C -0.36693 3.77577 10.52878 0.01815 0.00577 -0.01039 -250.65054 1116.52191 86.31711 0.00894 0.00000 0.00000 0.00000 -32 -time= 459.000 (fs) Energy= -186.50271 (Hartree) Temperature= 541.565 (Given Temp.= 680.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.74095 -0.11012 -0.29388 -0.01976 -0.00473 -0.00544 -127.65704 -273.17873 -551.50742 -0.02151 0.00000 0.00000 0.00000 - C 1.08016 -0.07491 -0.33583 -0.05719 0.01738 0.00231 -50.36599 585.33960 -169.91972 -0.00542 0.00000 0.00000 0.00000 - C 7.43087 1.16335 -0.24568 0.02349 -0.06126 -0.00813 -313.57727 -359.76771 -428.75035 0.01396 0.00000 0.00000 0.00000 - C 0.35248 1.17224 -0.18075 -0.01346 -0.01026 -0.02354 61.70349 227.27051 89.77934 -0.01789 0.00000 0.00000 0.00000 - C 1.80420 0.10804 10.47609 -0.03667 0.00202 -0.00870 720.23379 198.37455 1828.37727 0.00641 0.00000 0.00000 0.00000 - C 4.64090 0.11323 10.14473 0.01357 0.01920 0.01996 355.80454 -401.37465 -837.29643 0.00045 0.00000 0.00000 0.00000 - C 2.48615 1.34220 10.40973 0.02139 0.00386 -0.00094 -108.23054 -97.64122 17.34681 -0.00121 0.00000 0.00000 0.00000 - C 3.91839 1.33011 10.33373 0.00576 0.01950 -0.01543 650.55634 797.92567 -1444.01993 -0.00289 0.00000 0.00000 0.00000 - C 6.72827 2.31377 -0.42667 0.01894 0.05404 0.02009 -792.51274 311.96670 169.60212 0.01064 0.00000 0.00000 0.00000 - C 0.98760 2.42967 -0.26769 0.07778 -0.05325 -0.00698 -189.05527 -72.86477 -207.35337 -0.00254 0.00000 0.00000 0.00000 - C 7.46550 3.59808 -0.36414 -0.04884 -0.00836 -0.00326 132.19691 -214.78439 1126.18786 -0.00368 0.00000 0.00000 0.00000 - C 0.32815 3.61700 -0.40823 0.01410 0.02590 0.02278 -350.71135 -702.50622 1390.74007 0.02008 0.00000 0.00000 0.00000 - C 1.79140 2.58857 10.41320 -0.01721 -0.02947 0.02102 335.82331 -684.17181 268.68883 0.00401 0.00000 0.00000 0.00000 - C 4.64890 2.58508 10.31373 -0.00173 -0.01559 -0.03545 -195.11205 925.02121 -972.52064 -0.01071 0.00000 0.00000 0.00000 - C 2.46474 3.80004 10.33621 0.05418 0.01302 0.00523 -669.53834 -690.82042 -39.61508 0.00107 0.00000 0.00000 0.00000 - C 3.94127 3.82269 10.21624 -0.02470 -0.02623 0.01033 955.94031 304.06913 761.72641 -0.00381 0.00000 0.00000 0.00000 - C 2.44173 -0.07991 -0.45789 0.02481 -0.05655 0.02398 -917.95497 -70.71010 816.06839 0.01192 0.00000 0.00000 0.00000 - C 5.26391 -0.19638 -0.34940 0.06939 0.05929 -0.01359 -639.32501 367.33558 -248.48638 0.01677 0.00000 0.00000 0.00000 - C 3.16025 1.08033 -0.42119 0.04017 0.06021 0.00138 -629.59950 -812.77247 -844.76792 -0.01064 0.00000 0.00000 0.00000 - C 4.61681 1.06945 -0.47616 -0.03762 -0.01966 0.02146 175.98076 -92.43495 -434.87360 -0.00892 0.00000 0.00000 0.00000 - C 6.10131 0.14249 10.20803 -0.05158 -0.02371 0.00162 845.22705 -596.26326 507.03290 -0.00843 0.00000 0.00000 0.00000 - C 0.35597 0.08442 10.51023 0.00034 0.02273 0.00372 -100.96655 827.39442 -0.81577 -0.01179 0.00000 0.00000 0.00000 - C 6.76376 1.36377 10.30466 0.02202 -0.01421 -0.00493 -7.43219 -1023.41414 260.11751 0.02598 0.00000 0.00000 0.00000 - C -0.36109 1.35371 10.47858 0.02834 -0.03369 0.00566 1032.09708 -109.14904 346.89665 0.00346 0.00000 0.00000 0.00000 - C 2.51278 2.38169 -0.30953 -0.09290 -0.08016 -0.00557 -89.22263 143.23445 -429.87987 0.00583 0.00000 0.00000 0.00000 - C 5.33853 2.26533 -0.42569 -0.02844 0.04119 -0.00654 591.33786 424.68949 8.68659 0.00167 0.00000 0.00000 0.00000 - C 3.12981 3.53492 -0.34632 0.08571 0.08612 -0.02543 -338.36125 -4.85414 189.33135 0.00293 0.00000 0.00000 0.00000 - C 4.62729 3.53466 -0.41395 -0.05613 -0.05000 0.00666 -522.22572 285.02959 -1277.31105 -0.01321 0.00000 0.00000 0.00000 - C 6.09492 2.55699 10.13548 -0.05347 0.03850 0.04110 847.89471 -442.52074 -1087.36292 -0.00473 0.00000 0.00000 0.00000 - C 0.37044 2.53916 10.60242 -0.00856 0.03553 -0.02813 600.40245 -138.52589 555.48308 -0.00568 0.00000 0.00000 0.00000 - C 6.74224 3.81188 10.31075 0.02964 -0.00714 -0.00598 -1095.88889 292.92188 597.54679 0.00614 0.00000 0.00000 0.00000 - C -0.36860 3.78675 10.52918 0.01877 -0.00417 -0.00918 -167.46130 1097.18188 40.86848 0.00174 0.00000 0.00000 0.00000 -32 -time= 460.000 (fs) Energy= -186.50372 (Hartree) Temperature= 494.726 (Given Temp.= 679.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73892 -0.11295 -0.29941 -0.01916 -0.00221 -0.00348 -203.14690 -282.26958 -553.15539 -0.02038 0.00000 0.00000 0.00000 - C 1.07735 -0.06856 -0.33738 -0.06248 0.00783 0.00524 -280.59588 634.19099 -154.25334 -0.00576 0.00000 0.00000 0.00000 - C 7.42880 1.15740 -0.25014 0.02040 -0.05148 -0.00806 -206.65006 -595.04635 -445.89083 0.00913 0.00000 0.00000 0.00000 - C 0.35252 1.17401 -0.18084 -0.01746 -0.01290 -0.02456 4.76703 177.21931 -9.07509 -0.01635 0.00000 0.00000 0.00000 - C 1.80965 0.11004 10.49334 -0.03972 -0.00440 -0.01328 544.75368 199.23239 1725.36511 0.00428 0.00000 0.00000 0.00000 - C 4.64488 0.11015 10.13748 0.01357 0.02812 0.02185 397.67470 -308.60271 -725.30583 -0.00288 0.00000 0.00000 0.00000 - C 2.48597 1.34142 10.40986 0.03004 0.00203 -0.00080 -17.46098 -78.37608 12.89328 0.00065 0.00000 0.00000 0.00000 - C 3.92489 1.33858 10.31919 0.00055 0.01172 -0.01371 649.83646 847.49817 -1453.16451 -0.00711 0.00000 0.00000 0.00000 - C 6.72140 2.31896 -0.42423 0.03184 0.04420 0.02152 -686.32977 519.68121 244.84008 0.01204 0.00000 0.00000 0.00000 - C 0.98893 2.42681 -0.26997 0.07675 -0.05083 -0.00516 133.54049 -286.27857 -227.99463 0.00036 0.00000 0.00000 0.00000 - C 7.46479 3.59567 -0.35343 -0.05054 -0.00822 -0.00483 -70.89353 -240.74598 1071.24919 -0.00218 0.00000 0.00000 0.00000 - C 0.32534 3.61128 -0.39391 0.01645 0.03370 0.02000 -280.54284 -571.38686 1431.68401 0.01738 0.00000 0.00000 0.00000 - C 1.79394 2.58078 10.41664 -0.01950 -0.02255 0.02023 253.53551 -778.41597 344.01891 0.00904 0.00000 0.00000 0.00000 - C 4.64695 2.59336 10.30293 0.00780 -0.02415 -0.03443 -194.91313 827.49958 -1080.37611 -0.00602 0.00000 0.00000 0.00000 - C 2.46049 3.79392 10.33604 0.06049 0.01981 0.00795 -424.90687 -612.39435 -16.93745 -0.00389 0.00000 0.00000 0.00000 - C 3.94947 3.82455 10.22400 -0.03588 -0.02440 0.00659 820.30836 186.34138 775.43558 -0.00064 0.00000 0.00000 0.00000 - C 2.43390 -0.08288 -0.44906 0.03198 -0.05409 0.02060 -783.31894 -297.57050 883.15499 0.01603 0.00000 0.00000 0.00000 - C 5.26057 -0.19044 -0.35234 0.06885 0.04936 -0.01492 -334.07577 594.31404 -294.45997 0.01818 0.00000 0.00000 0.00000 - C 3.15582 1.07495 -0.42927 0.04199 0.06497 0.00300 -443.29797 -538.34197 -807.89816 -0.01227 0.00000 0.00000 0.00000 - C 4.61698 1.06777 -0.47948 -0.03864 -0.01256 0.02096 16.79626 -168.78603 -331.67746 -0.00991 0.00000 0.00000 0.00000 - C 6.10735 0.13579 10.21298 -0.06153 -0.01725 -0.00095 604.61465 -670.40396 494.82704 -0.00124 0.00000 0.00000 0.00000 - C 0.35502 0.09331 10.51038 0.00729 0.01490 0.00649 -95.86029 888.98642 14.28112 -0.00626 0.00000 0.00000 0.00000 - C 6.76459 1.35334 10.30696 0.02906 -0.00285 -0.00516 82.19846 -1043.18592 230.46927 0.02028 0.00000 0.00000 0.00000 - C -0.35000 1.35129 10.48215 0.01531 -0.02722 0.00473 1108.88055 -241.82577 357.00527 0.00710 0.00000 0.00000 0.00000 - C 2.50815 2.37982 -0.31390 -0.08651 -0.07617 -0.00617 -462.93580 -187.35963 -436.59180 0.00398 0.00000 0.00000 0.00000 - C 5.34307 2.27109 -0.42587 -0.04238 0.03603 -0.00832 454.02623 576.09861 -18.19149 0.00248 0.00000 0.00000 0.00000 - C 3.13003 3.53837 -0.34552 0.07840 0.07624 -0.02574 21.94735 344.78652 79.09883 0.00167 0.00000 0.00000 0.00000 - C 4.61998 3.53538 -0.42598 -0.04944 -0.04397 0.01027 -730.68362 71.56694 -1202.99842 -0.01442 0.00000 0.00000 0.00000 - C 6.10091 2.55429 10.12667 -0.05741 0.03588 0.04310 599.48364 -269.91308 -880.33602 -0.00957 0.00000 0.00000 0.00000 - C 0.37588 2.53927 10.60663 -0.01373 0.04003 -0.02852 543.40609 10.76707 420.77256 -0.00874 0.00000 0.00000 0.00000 - C 6.73289 3.81441 10.31627 0.04518 -0.01697 -0.00602 -935.06128 253.09209 551.12800 0.01015 0.00000 0.00000 0.00000 - C -0.36945 3.79714 10.52921 0.01857 -0.01259 -0.00810 -85.09581 1039.62859 2.08329 -0.00516 0.00000 0.00000 0.00000 -32 -time= 461.000 (fs) Energy= -186.50887 (Hartree) Temperature= 480.776 (Given Temp.= 679.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73618 -0.11576 -0.30489 -0.01792 0.00057 -0.00173 -273.82115 -281.27938 -547.79283 -0.01802 0.00000 0.00000 0.00000 - C 1.07211 -0.06213 -0.33865 -0.06256 -0.00229 0.00782 -524.45167 643.57410 -127.56340 -0.00537 0.00000 0.00000 0.00000 - C 7.42764 1.14957 -0.25477 0.01608 -0.03891 -0.00796 -116.51221 -783.08857 -462.89631 0.00407 0.00000 0.00000 0.00000 - C 0.35186 1.17520 -0.18193 -0.02067 -0.01534 -0.02524 -66.33829 118.57600 -108.54555 -0.01360 0.00000 0.00000 0.00000 - C 1.81329 0.11178 10.50944 -0.03976 -0.01004 -0.01780 364.16265 174.32797 1610.39603 0.00170 0.00000 0.00000 0.00000 - C 4.64926 0.10831 10.13137 0.01165 0.03416 0.02335 438.73437 -183.47067 -610.97882 -0.00612 0.00000 0.00000 0.00000 - C 2.48703 1.34075 10.40995 0.03606 -0.00035 -0.00065 105.14008 -67.36278 9.13592 0.00241 0.00000 0.00000 0.00000 - C 3.93118 1.34723 10.30462 -0.00402 0.00360 -0.01175 629.08431 865.12603 -1457.52217 -0.01069 0.00000 0.00000 0.00000 - C 6.71608 2.32577 -0.42099 0.04165 0.03200 0.02250 -532.77957 680.83253 323.55332 0.01248 0.00000 0.00000 0.00000 - C 0.99334 2.42198 -0.27238 0.07151 -0.04508 -0.00360 440.54031 -482.62517 -240.94372 0.00327 0.00000 0.00000 0.00000 - C 7.46206 3.59302 -0.34329 -0.04829 -0.00791 -0.00611 -273.69203 -265.60303 1013.75247 -0.00028 0.00000 0.00000 0.00000 - C 0.32331 3.60714 -0.37929 0.01735 0.03740 0.01737 -203.84041 -414.31545 1462.29430 0.01335 0.00000 0.00000 0.00000 - C 1.79559 2.57236 10.42078 -0.01965 -0.01357 0.01902 165.36575 -842.48431 413.99781 0.01343 0.00000 0.00000 0.00000 - C 4.64539 2.60036 10.29111 0.01559 -0.03108 -0.03274 -156.36469 700.18478 -1182.07350 -0.00076 0.00000 0.00000 0.00000 - C 2.45885 3.78881 10.33620 0.06272 0.02446 0.01087 -164.23418 -510.29318 15.92428 -0.00851 0.00000 0.00000 0.00000 - C 3.95593 3.82536 10.23175 -0.04415 -0.02037 0.00289 645.58204 80.66944 774.73879 0.00193 0.00000 0.00000 0.00000 - C 2.42764 -0.08795 -0.43970 0.03771 -0.04694 0.01717 -625.76726 -506.75416 935.57655 0.01873 0.00000 0.00000 0.00000 - C 5.26015 -0.18270 -0.35579 0.06393 0.03571 -0.01619 -42.66133 773.79400 -344.68183 0.01812 0.00000 0.00000 0.00000 - C 3.15325 1.07240 -0.43694 0.03943 0.06406 0.00465 -257.09909 -255.43410 -767.20980 -0.01283 0.00000 0.00000 0.00000 - C 4.61557 1.06563 -0.48182 -0.03673 -0.00382 0.02008 -140.75902 -213.85094 -234.88343 -0.00979 0.00000 0.00000 0.00000 - C 6.11069 0.12862 10.21771 -0.06752 -0.00935 -0.00316 333.32773 -716.77736 473.42792 0.00590 0.00000 0.00000 0.00000 - C 0.35439 0.10249 10.51078 0.01420 0.00551 0.00908 -62.89154 918.06296 40.10613 -0.00041 0.00000 0.00000 0.00000 - C 6.76656 1.34316 10.30898 0.03275 0.00823 -0.00561 197.31553 -1017.88497 201.31110 0.01366 0.00000 0.00000 0.00000 - C -0.33869 1.34786 10.48579 0.00212 -0.01826 0.00367 1131.85632 -343.84957 363.55745 0.01072 0.00000 0.00000 0.00000 - C 2.50017 2.37492 -0.31836 -0.07350 -0.06395 -0.00690 -797.93486 -490.12006 -446.25582 0.00125 0.00000 0.00000 0.00000 - C 5.34573 2.27811 -0.42638 -0.05353 0.02929 -0.00977 265.81667 702.07464 -51.39699 0.00320 0.00000 0.00000 0.00000 - C 3.13343 3.54479 -0.34581 0.06463 0.05810 -0.02526 339.57577 642.25287 -28.29574 0.00009 0.00000 0.00000 0.00000 - C 4.61093 3.53428 -0.43717 -0.03909 -0.03295 0.01362 -905.68796 -109.55409 -1118.80989 -0.01465 0.00000 0.00000 0.00000 - C 6.10436 2.55315 10.11993 -0.05733 0.03089 0.04460 345.12682 -114.65247 -674.20666 -0.01405 0.00000 0.00000 0.00000 - C 0.38056 2.54100 10.60953 -0.01791 0.04162 -0.02846 468.42084 172.98693 290.04215 -0.01151 0.00000 0.00000 0.00000 - C 6.72571 3.81616 10.32134 0.05743 -0.02587 -0.00607 -718.53003 175.20440 507.16594 0.01368 0.00000 0.00000 0.00000 - C -0.36952 3.80666 10.52890 0.01790 -0.01949 -0.00711 -6.68388 951.73359 -30.92369 -0.01139 0.00000 0.00000 0.00000 -32 -time= 462.000 (fs) Energy= -186.51673 (Hartree) Temperature= 492.010 (Given Temp.= 679.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.73280 -0.11845 -0.31025 -0.01601 0.00332 -0.00022 -337.49449 -269.54054 -536.51947 -0.01482 0.00000 0.00000 0.00000 - C 1.06450 -0.05600 -0.33957 -0.05727 -0.01268 0.01000 -761.19891 612.68834 -91.56467 -0.00438 0.00000 0.00000 0.00000 - C 7.42716 1.14042 -0.25957 0.01121 -0.02479 -0.00773 -47.25096 -915.00696 -479.80048 -0.00079 0.00000 0.00000 0.00000 - C 0.35038 1.17572 -0.18400 -0.02300 -0.01728 -0.02558 -148.14492 52.22553 -207.59114 -0.00996 0.00000 0.00000 0.00000 - C 1.81519 0.11306 10.52428 -0.03693 -0.01433 -0.02211 190.32192 127.65801 1483.97991 -0.00115 0.00000 0.00000 0.00000 - C 4.65398 0.10793 10.12641 0.00781 0.03700 0.02459 471.35655 -38.44662 -495.65552 -0.00891 0.00000 0.00000 0.00000 - C 2.48951 1.34008 10.41001 0.03912 -0.00306 -0.00040 248.19524 -66.53644 6.12167 0.00389 0.00000 0.00000 0.00000 - C 3.93710 1.35574 10.29005 -0.00782 -0.00446 -0.00962 591.62992 850.75847 -1456.52667 -0.01339 0.00000 0.00000 0.00000 - C 6.71262 2.33365 -0.41695 0.04671 0.01848 0.02290 -345.59900 788.09428 404.11150 0.01198 0.00000 0.00000 0.00000 - C 1.00050 2.41549 -0.27485 0.06187 -0.03654 -0.00220 716.47690 -649.72623 -247.57743 0.00592 0.00000 0.00000 0.00000 - C 7.45745 3.59013 -0.33374 -0.04233 -0.00717 -0.00704 -460.83209 -288.85472 954.88445 0.00191 0.00000 0.00000 0.00000 - C 0.32204 3.60466 -0.36445 0.01690 0.03723 0.01483 -126.49787 -248.40732 1483.84263 0.00828 0.00000 0.00000 0.00000 - C 1.79639 2.56366 10.42555 -0.01776 -0.00317 0.01738 79.93843 -869.40721 477.36347 0.01700 0.00000 0.00000 0.00000 - C 4.64451 2.60586 10.27835 0.02127 -0.03587 -0.03051 -87.75691 550.37895 -1275.63455 0.00471 0.00000 0.00000 0.00000 - C 2.45981 3.78488 10.33680 0.06131 0.02672 0.01384 96.23986 -393.76718 59.51461 -0.01254 0.00000 0.00000 0.00000 - C 3.96037 3.82531 10.23935 -0.04917 -0.01474 -0.00073 444.45969 -4.86064 760.46700 0.00362 0.00000 0.00000 0.00000 - C 2.42312 -0.09476 -0.42996 0.04115 -0.03575 0.01365 -451.51874 -680.58300 973.92779 0.01975 0.00000 0.00000 0.00000 - C 5.26233 -0.17377 -0.35978 0.05552 0.02033 -0.01734 218.66302 893.04538 -399.01237 0.01674 0.00000 0.00000 0.00000 - C 3.15237 1.07253 -0.44417 0.03322 0.05812 0.00641 -88.20504 13.53040 -722.68331 -0.01259 0.00000 0.00000 0.00000 - C 4.61272 1.06341 -0.48328 -0.03247 0.00572 0.01890 -285.35370 -222.20406 -145.46323 -0.00867 0.00000 0.00000 0.00000 - C 6.11116 0.12132 10.22216 -0.06887 -0.00086 -0.00487 47.67089 -730.76131 444.64086 0.01243 0.00000 0.00000 0.00000 - C 0.35436 0.11159 10.51153 0.02066 -0.00501 0.01140 -3.06879 909.68144 75.59639 0.00541 0.00000 0.00000 0.00000 - C 6.76980 1.33366 10.31069 0.03299 0.01790 -0.00628 323.81719 -950.31754 171.67591 0.00660 0.00000 0.00000 0.00000 - C -0.32766 1.34379 10.48945 -0.01057 -0.00725 0.00254 1102.52296 -406.57433 366.20538 0.01411 0.00000 0.00000 0.00000 - C 2.48947 2.36758 -0.32296 -0.05544 -0.04690 -0.00765 -1070.01606 -733.67140 -459.41539 -0.00167 0.00000 0.00000 0.00000 - C 5.34612 2.28609 -0.42728 -0.06052 0.02157 -0.01083 39.29327 797.61232 -89.47813 0.00348 0.00000 0.00000 0.00000 - C 3.13934 3.55336 -0.34711 0.04625 0.03531 -0.02412 590.91983 856.93062 -130.11052 -0.00135 0.00000 0.00000 0.00000 - C 4.60058 3.53189 -0.44743 -0.02590 -0.01898 0.01651 -1034.25892 -239.82252 -1026.00792 -0.01383 0.00000 0.00000 0.00000 - C 6.10537 2.55329 10.11523 -0.05367 0.02429 0.04550 100.48331 14.74949 -470.37976 -0.01789 0.00000 0.00000 0.00000 - C 0.38436 2.54436 10.61118 -0.02111 0.04057 -0.02805 379.91023 336.38713 164.54661 -0.01382 0.00000 0.00000 0.00000 - C 6.72110 3.81680 10.32599 0.06571 -0.03284 -0.00619 -461.01082 64.14557 465.40966 0.01656 0.00000 0.00000 0.00000 - C -0.36886 3.81506 10.52831 0.01712 -0.02486 -0.00624 66.30800 840.60209 -58.86729 -0.01664 0.00000 0.00000 0.00000 -32 -time= 463.000 (fs) Energy= -186.52528 (Hartree) Temperature= 515.180 (Given Temp.= 678.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.72888 -0.12093 -0.31546 -0.01342 0.00580 0.00108 -391.90863 -247.47874 -520.45355 -0.01116 0.00000 0.00000 0.00000 - C 1.05480 -0.05059 -0.34005 -0.04719 -0.02301 0.01182 -970.05385 541.61946 -48.04818 -0.00292 0.00000 0.00000 0.00000 - C 7.42716 1.13055 -0.26453 0.00637 -0.01020 -0.00721 -0.14742 -986.79653 -496.09522 -0.00513 0.00000 0.00000 0.00000 - C 0.34801 1.17552 -0.18705 -0.02435 -0.01843 -0.02553 -237.03944 -19.74497 -305.18220 -0.00583 0.00000 0.00000 0.00000 - C 1.81553 0.11371 10.53775 -0.03152 -0.01706 -0.02617 33.99755 65.30988 1346.77231 -0.00409 0.00000 0.00000 0.00000 - C 4.65886 0.10906 10.12261 0.00219 0.03671 0.02550 488.17992 113.31401 -379.96378 -0.01092 0.00000 0.00000 0.00000 - C 2.49350 1.33931 10.41005 0.03910 -0.00570 -0.00004 399.49932 -76.86432 4.19437 0.00494 0.00000 0.00000 0.00000 - C 3.94251 1.36380 10.27556 -0.01075 -0.01216 -0.00742 541.03156 805.59200 -1449.50160 -0.01507 0.00000 0.00000 0.00000 - C 6.71118 2.34203 -0.41211 0.04614 0.00441 0.02256 -144.54824 838.25684 484.37264 0.01065 0.00000 0.00000 0.00000 - C 1.00996 2.40771 -0.27734 0.04785 -0.02621 -0.00079 945.47230 -777.76497 -248.75697 0.00810 0.00000 0.00000 0.00000 - C 7.45127 3.58704 -0.32478 -0.03325 -0.00571 -0.00762 -618.43217 -308.84534 895.79004 0.00432 0.00000 0.00000 0.00000 - C 0.32150 3.60377 -0.34948 0.01521 0.03374 0.01226 -53.72872 -89.05524 1496.96591 0.00257 0.00000 0.00000 0.00000 - C 1.79644 2.55512 10.43088 -0.01400 0.00775 0.01541 5.15266 -854.68747 532.83232 0.01957 0.00000 0.00000 0.00000 - C 4.64453 2.60973 10.26476 0.02449 -0.03804 -0.02784 1.58632 386.92726 -1359.34266 0.01000 0.00000 0.00000 0.00000 - C 2.46324 3.78215 10.33793 0.05675 0.02678 0.01677 342.65550 -272.53896 113.82915 -0.01571 0.00000 0.00000 0.00000 - C 3.96267 3.82466 10.24668 -0.05073 -0.00838 -0.00425 230.27299 -64.70124 733.24856 0.00428 0.00000 0.00000 0.00000 - C 2.42043 -0.10280 -0.41998 0.04178 -0.02166 0.00998 -269.73639 -804.40875 998.45068 0.01901 0.00000 0.00000 0.00000 - C 5.26671 -0.16430 -0.36435 0.04445 0.00520 -0.01825 437.61826 947.36807 -456.98703 0.01430 0.00000 0.00000 0.00000 - C 3.15287 1.07503 -0.45091 0.02440 0.04819 0.00828 49.76398 249.55907 -673.73744 -0.01183 0.00000 0.00000 0.00000 - C 4.60863 1.06149 -0.48392 -0.02635 0.01518 0.01745 -408.39008 -191.85970 -64.01887 -0.00683 0.00000 0.00000 0.00000 - C 6.10882 0.11421 10.22626 -0.06522 0.00726 -0.00594 -234.05185 -711.03705 410.60797 0.01789 0.00000 0.00000 0.00000 - C 0.35517 0.12019 10.51273 0.02623 -0.01600 0.01332 81.08540 860.40017 119.47292 0.01085 0.00000 0.00000 0.00000 - C 6.77427 1.32519 10.31210 0.03001 0.02547 -0.00711 447.75527 -847.28873 140.58066 -0.00037 0.00000 0.00000 0.00000 - C -0.31742 1.33956 10.49310 -0.02217 0.00499 0.00144 1024.49943 -423.15343 364.81042 0.01704 0.00000 0.00000 0.00000 - C 2.47685 2.35857 -0.32772 -0.03392 -0.02841 -0.00835 -1261.60863 -901.20644 -476.03787 -0.00406 0.00000 0.00000 0.00000 - C 5.34404 2.29469 -0.42859 -0.06254 0.01338 -0.01143 -208.18333 860.02745 -130.80015 0.00309 0.00000 0.00000 0.00000 - C 3.14694 3.56309 -0.34935 0.02532 0.01168 -0.02245 760.33961 973.36362 -224.19479 -0.00227 0.00000 0.00000 0.00000 - C 4.58952 3.52879 -0.45670 -0.01074 -0.00404 0.01879 -1106.78863 -309.41817 -926.33965 -0.01200 0.00000 0.00000 0.00000 - C 6.10416 2.55442 10.11252 -0.04690 0.01678 0.04583 -121.09343 113.11799 -270.38381 -0.02081 0.00000 0.00000 0.00000 - C 0.38718 2.54927 10.61163 -0.02322 0.03715 -0.02727 281.93950 490.75941 45.08085 -0.01554 0.00000 0.00000 0.00000 - C 6.71931 3.81609 10.33024 0.06955 -0.03684 -0.00656 -179.00960 -71.51852 425.32540 0.01862 0.00000 0.00000 0.00000 - C -0.36752 3.82219 10.52748 0.01630 -0.02870 -0.00548 133.87084 712.75334 -82.49044 -0.02067 0.00000 0.00000 0.00000 -32 -time= 464.000 (fs) Energy= -186.53258 (Hartree) Temperature= 536.411 (Given Temp.= 678.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.72454 -0.12309 -0.32046 -0.01009 0.00777 0.00213 -434.69091 -216.36969 -500.42029 -0.00737 0.00000 0.00000 0.00000 - C 1.04347 -0.04627 -0.34003 -0.03342 -0.03268 0.01328 -1132.89439 431.57461 1.42919 -0.00110 0.00000 0.00000 0.00000 - C 7.42742 1.12057 -0.26964 0.00185 0.00399 -0.00643 25.81862 -998.52135 -510.55968 -0.00877 0.00000 0.00000 0.00000 - C 0.34472 1.17458 -0.19105 -0.02457 -0.01856 -0.02510 -329.00175 -94.17673 -400.03216 -0.00166 0.00000 0.00000 0.00000 - C 1.81458 0.11365 10.54975 -0.02394 -0.01813 -0.02977 -95.38008 -6.12491 1199.41453 -0.00690 0.00000 0.00000 0.00000 - C 4.66368 0.11165 10.11997 -0.00491 0.03367 0.02616 482.36433 259.40371 -264.72195 -0.01196 0.00000 0.00000 0.00000 - C 2.49897 1.33834 10.41009 0.03604 -0.00794 0.00047 546.64618 -97.75535 3.79829 0.00540 0.00000 0.00000 0.00000 - C 3.94732 1.37111 10.26120 -0.01274 -0.01917 -0.00524 480.93156 731.73205 -1436.02114 -0.01567 0.00000 0.00000 0.00000 - C 6.71165 2.35034 -0.40649 0.03999 -0.00950 0.02135 47.72204 830.87962 561.48829 0.00867 0.00000 0.00000 0.00000 - C 1.02108 2.39910 -0.27979 0.02975 -0.01510 0.00071 1111.75560 -860.97904 -244.54527 0.00966 0.00000 0.00000 0.00000 - C 7.44391 3.58381 -0.31641 -0.02189 -0.00331 -0.00787 -735.12924 -322.77445 837.58162 0.00682 0.00000 0.00000 0.00000 - C 0.32160 3.60428 -0.33447 0.01252 0.02772 0.00950 9.86271 51.02338 1501.54895 -0.00334 0.00000 0.00000 0.00000 - C 1.79592 2.54714 10.43667 -0.00878 0.01815 0.01316 -51.97944 -797.31137 579.38690 0.02102 0.00000 0.00000 0.00000 - C 4.64554 2.61193 10.25044 0.02500 -0.03737 -0.02476 101.26398 220.35470 -1431.72562 0.01473 0.00000 0.00000 0.00000 - C 2.46887 3.78060 10.33972 0.04955 0.02496 0.01951 563.39383 -155.25857 178.56424 -0.01778 0.00000 0.00000 0.00000 - C 3.96284 3.82369 10.25362 -0.04876 -0.00210 -0.00766 16.76225 -96.86789 693.70478 0.00390 0.00000 0.00000 0.00000 - C 2.41951 -0.11148 -0.40989 0.03952 -0.00603 0.00617 -91.41923 -868.28014 1008.80336 0.01662 0.00000 0.00000 0.00000 - C 5.27276 -0.15490 -0.36952 0.03147 -0.00804 -0.01884 605.39902 939.92218 -517.59102 0.01111 0.00000 0.00000 0.00000 - C 3.15434 1.07941 -0.45710 0.01425 0.03564 0.01028 147.62230 438.26401 -619.74305 -0.01078 0.00000 0.00000 0.00000 - C 4.60360 1.06025 -0.48383 -0.01899 0.02369 0.01576 -503.34183 -124.23083 8.87595 -0.00463 0.00000 0.00000 0.00000 - C 6.10390 0.10761 10.23000 -0.05655 0.01407 -0.00631 -492.54296 -659.96225 373.90213 0.02198 0.00000 0.00000 0.00000 - C 0.35702 0.12788 10.51443 0.03035 -0.02640 0.01483 185.47035 769.25567 169.99856 0.01558 0.00000 0.00000 0.00000 - C 6.77984 1.31801 10.31317 0.02425 0.03057 -0.00797 556.43294 -717.94839 107.29499 -0.00681 0.00000 0.00000 0.00000 - C -0.30838 1.33566 10.49669 -0.03199 0.01725 0.00030 903.28776 -390.02484 359.54029 0.01927 0.00000 0.00000 0.00000 - C 2.46324 2.34867 -0.33267 -0.01042 -0.01093 -0.00899 -1361.59242 -989.64404 -495.76423 -0.00542 0.00000 0.00000 0.00000 - C 5.33948 2.30357 -0.43032 -0.05954 0.00511 -0.01150 -456.54203 888.52196 -173.48450 0.00195 0.00000 0.00000 0.00000 - C 3.15534 3.57301 -0.35244 0.00377 -0.01000 -0.02037 840.48485 991.51840 -308.95278 -0.00246 0.00000 0.00000 0.00000 - C 4.57835 3.52563 -0.46491 0.00549 0.01022 0.02031 -1117.04776 -316.50435 -821.92839 -0.00930 0.00000 0.00000 0.00000 - C 6.10107 2.55620 10.11177 -0.03760 0.00908 0.04550 -308.41188 178.05282 -75.67199 -0.02261 0.00000 0.00000 0.00000 - C 0.38897 2.55554 10.61095 -0.02413 0.03179 -0.02615 178.89726 627.23420 -67.42677 -0.01653 0.00000 0.00000 0.00000 - C 6.72040 3.81390 10.33410 0.06873 -0.03730 -0.00716 109.63421 -219.37247 385.64650 0.01968 0.00000 0.00000 0.00000 - C -0.36556 3.82794 10.52646 0.01567 -0.03110 -0.00480 196.22415 574.36935 -102.38974 -0.02330 0.00000 0.00000 0.00000 -32 -time= 465.000 (fs) Energy= -186.53727 (Hartree) Temperature= 544.962 (Given Temp.= 678.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.71991 -0.12488 -0.32523 -0.00605 0.00906 0.00296 -463.26417 -178.46436 -477.35923 -0.00369 0.00000 0.00000 0.00000 - C 1.03110 -0.04341 -0.33948 -0.01742 -0.04106 0.01454 -1236.40152 285.95386 55.45293 0.00098 0.00000 0.00000 0.00000 - C 7.42775 1.11103 -0.27486 -0.00218 0.01704 -0.00541 32.61754 -953.46794 -522.09647 -0.01160 0.00000 0.00000 0.00000 - C 0.34052 1.17291 -0.19596 -0.02360 -0.01769 -0.02432 -419.61380 -167.08056 -490.82897 0.00214 0.00000 0.00000 0.00000 - C 1.81268 0.11285 10.56018 -0.01471 -0.01772 -0.03283 -190.17557 -79.84649 1043.44353 -0.00935 0.00000 0.00000 0.00000 - C 4.66817 0.11555 10.11846 -0.01302 0.02843 0.02644 448.45639 389.12305 -150.56459 -0.01195 0.00000 0.00000 0.00000 - C 2.50575 1.33706 10.41015 0.03024 -0.00935 0.00111 677.77037 -127.30537 5.54016 0.00520 0.00000 0.00000 0.00000 - C 3.95147 1.37744 10.24704 -0.01384 -0.02513 -0.00308 415.17832 632.51326 -1416.00485 -0.01523 0.00000 0.00000 0.00000 - C 6.71375 2.35803 -0.40017 0.02928 -0.02268 0.01942 209.32498 768.20161 632.24515 0.00622 0.00000 0.00000 0.00000 - C 1.03309 2.39012 -0.28213 0.00828 -0.00433 0.00235 1200.91452 -897.66608 -234.66497 0.01053 0.00000 0.00000 0.00000 - C 7.43588 3.58054 -0.30859 -0.00933 0.00003 -0.00777 -803.11190 -326.95151 781.27428 0.00925 0.00000 0.00000 0.00000 - C 0.32221 3.60590 -0.31950 0.00905 0.01996 0.00650 60.61814 162.51081 1496.86965 -0.00899 0.00000 0.00000 0.00000 - C 1.79506 2.54014 10.44283 -0.00256 0.02720 0.01074 -86.23695 -700.36598 616.24798 0.02124 0.00000 0.00000 0.00000 - C 4.64754 2.61255 10.23553 0.02273 -0.03393 -0.02123 200.23225 61.73384 -1491.40845 0.01852 0.00000 0.00000 0.00000 - C 2.47637 3.78011 10.34225 0.04018 0.02172 0.02197 749.08476 -49.07783 252.85368 -0.01855 0.00000 0.00000 0.00000 - C 3.96102 3.82267 10.26004 -0.04346 0.00326 -0.01097 -182.38957 -102.63265 642.42819 0.00262 0.00000 0.00000 0.00000 - C 2.42023 -0.12016 -0.39984 0.03471 0.00964 0.00233 72.26671 -867.80050 1004.79270 0.01288 0.00000 0.00000 0.00000 - C 5.27993 -0.14610 -0.37532 0.01725 -0.01837 -0.01902 716.18990 880.05936 -579.49259 0.00748 0.00000 0.00000 0.00000 - C 3.15636 1.08512 -0.46270 0.00392 0.02174 0.01227 201.44711 570.84756 -560.02563 -0.00959 0.00000 0.00000 0.00000 - C 4.59794 1.06000 -0.48310 -0.01087 0.03052 0.01387 -566.18325 -24.11904 72.76252 -0.00247 0.00000 0.00000 0.00000 - C 6.09681 0.10177 10.23338 -0.04332 0.01887 -0.00607 -708.76422 -583.61362 337.33416 0.02453 0.00000 0.00000 0.00000 - C 0.36006 0.13428 10.51668 0.03245 -0.03508 0.01587 303.81061 639.49248 225.45495 0.01930 0.00000 0.00000 0.00000 - C 6.78623 1.31228 10.31389 0.01620 0.03320 -0.00874 639.22372 -572.68455 71.64855 -0.01230 0.00000 0.00000 0.00000 - C -0.30091 1.33257 10.50020 -0.03942 0.02817 -0.00080 746.87724 -308.48905 350.32820 0.02060 0.00000 0.00000 0.00000 - C 2.44959 2.33862 -0.33786 0.01384 0.00428 -0.00952 -1364.76039 -1005.64668 -518.16180 -0.00544 0.00000 0.00000 0.00000 - C 5.33262 2.31241 -0.43248 -0.05213 -0.00278 -0.01110 -685.98224 883.72958 -215.40881 0.00019 0.00000 0.00000 0.00000 - C 3.16366 3.58223 -0.35627 -0.01687 -0.02804 -0.01797 831.61031 922.18177 -383.10928 -0.00191 0.00000 0.00000 0.00000 - C 4.56772 3.52297 -0.47207 0.02171 0.02271 0.02106 -1062.42404 -265.73816 -715.51698 -0.00597 0.00000 0.00000 0.00000 - C 6.09654 2.55830 10.11289 -0.02623 0.00173 0.04450 -452.70015 209.90747 111.86561 -0.02315 0.00000 0.00000 0.00000 - C 0.38972 2.56293 10.60923 -0.02369 0.02484 -0.02475 75.41907 738.67577 -172.10924 -0.01670 0.00000 0.00000 0.00000 - C 6.72427 3.81024 10.33755 0.06340 -0.03416 -0.00803 386.54336 -365.03504 345.26363 0.01968 0.00000 0.00000 0.00000 - C -0.36301 3.83225 10.52527 0.01520 -0.03205 -0.00418 254.42247 431.05497 -119.05400 -0.02445 0.00000 0.00000 0.00000 -32 -time= 466.000 (fs) Energy= -186.53880 (Hartree) Temperature= 535.249 (Given Temp.= 677.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.71515 -0.12624 -0.32976 -0.00140 0.00961 0.00360 -475.14541 -136.61568 -452.15114 -0.00029 0.00000 0.00000 0.00000 - C 1.01837 -0.04230 -0.33835 -0.00071 -0.04742 0.01556 -1273.32957 110.64771 113.19815 0.00317 0.00000 0.00000 0.00000 - C 7.42797 1.10246 -0.28015 -0.00573 0.02841 -0.00422 22.84926 -857.74832 -529.78842 -0.01359 0.00000 0.00000 0.00000 - C 0.33548 1.17057 -0.20173 -0.02137 -0.01598 -0.02325 -504.26325 -234.62080 -576.50366 0.00526 0.00000 0.00000 0.00000 - C 1.81023 0.11135 10.56899 -0.00439 -0.01599 -0.03519 -244.86820 -149.90807 880.81274 -0.01122 0.00000 0.00000 0.00000 - C 4.67200 0.12049 10.11808 -0.02155 0.02165 0.02633 383.04470 494.31081 -38.63890 -0.01095 0.00000 0.00000 0.00000 - C 2.51357 1.33544 10.41025 0.02213 -0.00962 0.00187 782.43141 -161.91146 9.88281 0.00433 0.00000 0.00000 0.00000 - C 3.95494 1.38256 10.23314 -0.01410 -0.02980 -0.00098 347.33901 512.63763 -1389.58249 -0.01384 0.00000 0.00000 0.00000 - C 6.71698 2.36457 -0.39323 0.01566 -0.03448 0.01682 322.98864 654.55302 694.00701 0.00352 0.00000 0.00000 0.00000 - C 1.04510 2.38122 -0.28432 -0.01512 0.00533 0.00409 1201.63817 -890.62162 -218.65740 0.01072 0.00000 0.00000 0.00000 - C 7.42769 3.57736 -0.30131 0.00335 0.00411 -0.00737 -819.01172 -317.83268 728.07579 0.01139 0.00000 0.00000 0.00000 - C 0.32317 3.60830 -0.30468 0.00510 0.01120 0.00335 95.89490 239.42743 1482.13036 -0.01396 0.00000 0.00000 0.00000 - C 1.79412 2.53444 10.44926 0.00416 0.03424 0.00825 -94.26269 -570.17974 643.04929 0.02018 0.00000 0.00000 0.00000 - C 4.65042 2.61177 10.22016 0.01791 -0.02816 -0.01733 287.43916 -78.31207 -1536.92899 0.02106 0.00000 0.00000 0.00000 - C 2.48529 3.78051 10.34560 0.02914 0.01749 0.02405 892.32398 40.83611 335.47437 -0.01792 0.00000 0.00000 0.00000 - C 3.95747 3.82180 10.26584 -0.03510 0.00720 -0.01418 -354.53595 -86.50235 579.99815 0.00067 0.00000 0.00000 0.00000 - C 2.42235 -0.12821 -0.38997 0.02803 0.02401 -0.00144 211.82970 -804.60793 986.61210 0.00824 0.00000 0.00000 0.00000 - C 5.28759 -0.13829 -0.38173 0.00246 -0.02538 -0.01871 766.82208 780.90874 -641.10339 0.00376 0.00000 0.00000 0.00000 - C 3.15848 1.09156 -0.46765 -0.00545 0.00773 0.01419 211.90096 643.77512 -494.60309 -0.00833 0.00000 0.00000 0.00000 - C 4.59199 1.06101 -0.48183 -0.00256 0.03520 0.01185 -594.89093 101.00048 127.28893 -0.00067 0.00000 0.00000 0.00000 - C 6.08815 0.09686 10.23641 -0.02646 0.02147 -0.00528 -865.85305 -490.59187 303.28766 0.02552 0.00000 0.00000 0.00000 - C 0.36434 0.13907 10.51952 0.03204 -0.04088 0.01639 427.79240 478.83672 283.93565 0.02174 0.00000 0.00000 0.00000 - C 6.79311 1.30807 10.31423 0.00663 0.03363 -0.00936 687.72940 -421.55715 34.03332 -0.01656 0.00000 0.00000 0.00000 - C -0.29526 1.33072 10.50357 -0.04387 0.03639 -0.00185 565.60365 -185.13662 337.39716 0.02090 0.00000 0.00000 0.00000 - C 2.43688 2.32901 -0.34328 0.03742 0.01672 -0.00998 -1270.71334 -960.49883 -542.71653 -0.00414 0.00000 0.00000 0.00000 - C 5.32382 2.32089 -0.43502 -0.04143 -0.01006 -0.01015 -879.60238 848.06426 -254.75511 -0.00189 0.00000 0.00000 0.00000 - C 3.17106 3.59005 -0.36073 -0.03516 -0.04181 -0.01546 739.94278 782.43819 -445.86653 -0.00085 0.00000 0.00000 0.00000 - C 4.55828 3.52131 -0.47817 0.03661 0.03283 0.02106 -944.58829 -165.80951 -609.94542 -0.00233 0.00000 0.00000 0.00000 - C 6.09107 2.56042 10.11579 -0.01347 -0.00485 0.04284 -547.14305 211.17350 290.20659 -0.02239 0.00000 0.00000 0.00000 - C 0.38949 2.57113 10.60655 -0.02179 0.01666 -0.02305 -23.22916 819.62980 -268.30851 -0.01599 0.00000 0.00000 0.00000 - C 6.73061 3.80530 10.34058 0.05405 -0.02783 -0.00904 634.43466 -494.28728 303.00513 0.01860 0.00000 0.00000 0.00000 - C -0.35992 3.83513 10.52394 0.01491 -0.03156 -0.00361 309.43214 288.50245 -132.84565 -0.02412 0.00000 0.00000 0.00000 -32 -time= 467.000 (fs) Energy= -186.53753 (Hartree) Temperature= 507.776 (Given Temp.= 677.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.71047 -0.12718 -0.33401 0.00366 0.00950 0.00411 -468.42286 -93.82463 -425.61377 0.00275 0.00000 0.00000 0.00000 - C 1.00594 -0.04316 -0.33661 0.01535 -0.05100 0.01638 -1242.91376 -85.76513 173.77681 0.00531 0.00000 0.00000 0.00000 - C 7.42796 1.09526 -0.28549 -0.00890 0.03762 -0.00292 -1.13769 -719.39793 -533.12469 -0.01467 0.00000 0.00000 0.00000 - C 0.32970 1.16763 -0.20829 -0.01784 -0.01373 -0.02194 -578.25239 -293.70041 -656.28514 0.00754 0.00000 0.00000 0.00000 - C 1.80766 0.10924 10.57613 0.00629 -0.01328 -0.03687 -256.37549 -211.25816 714.20486 -0.01233 0.00000 0.00000 0.00000 - C 4.67485 0.12619 10.11877 -0.02964 0.01384 0.02580 285.10257 569.70047 69.81995 -0.00913 0.00000 0.00000 0.00000 - C 2.52209 1.33347 10.41042 0.01236 -0.00870 0.00262 852.28011 -196.92709 17.28720 0.00285 0.00000 0.00000 0.00000 - C 3.95775 1.38634 10.21957 -0.01373 -0.03290 0.00110 280.73193 377.62145 -1357.22284 -0.01163 0.00000 0.00000 0.00000 - C 6.72076 2.36954 -0.38578 0.00101 -0.04419 0.01377 378.45057 496.74355 744.51068 0.00076 0.00000 0.00000 0.00000 - C 1.05619 2.37276 -0.28628 -0.03854 0.01332 0.00587 1108.50580 -845.59230 -196.23890 0.01023 0.00000 0.00000 0.00000 - C 7.41985 3.57444 -0.29452 0.01502 0.00843 -0.00677 -783.91107 -292.76342 678.96988 0.01305 0.00000 0.00000 0.00000 - C 0.32431 3.61108 -0.29011 0.00090 0.00195 0.00014 114.19190 278.85529 1457.07969 -0.01788 0.00000 0.00000 0.00000 - C 1.79337 2.53028 10.45586 0.01081 0.03892 0.00577 -74.79845 -415.56003 659.90561 0.01785 0.00000 0.00000 0.00000 - C 4.65395 2.60986 10.20449 0.01094 -0.02080 -0.01301 352.99828 -191.16085 -1567.43519 0.02214 0.00000 0.00000 0.00000 - C 2.49517 3.78163 10.34985 0.01688 0.01278 0.02564 987.91371 111.14709 424.84767 -0.01592 0.00000 0.00000 0.00000 - C 3.95259 3.82125 10.27091 -0.02425 0.00951 -0.01721 -488.47710 -54.84896 507.01105 -0.00159 0.00000 0.00000 0.00000 - C 2.42556 -0.13506 -0.38042 0.02022 0.03597 -0.00504 320.69222 -685.59089 954.96279 0.00317 0.00000 0.00000 0.00000 - C 5.29516 -0.13172 -0.38874 -0.01215 -0.02919 -0.01797 756.80698 656.90173 -700.65952 0.00026 0.00000 0.00000 0.00000 - C 3.16032 1.09814 -0.47189 -0.01311 -0.00547 0.01591 184.14695 658.47067 -423.73243 -0.00701 0.00000 0.00000 0.00000 - C 4.58609 1.06343 -0.48011 0.00531 0.03749 0.00972 -589.78251 241.96736 172.35667 0.00060 0.00000 0.00000 0.00000 - C 6.07864 0.09296 10.23915 -0.00742 0.02207 -0.00415 -951.15870 -390.17857 273.85531 0.02499 0.00000 0.00000 0.00000 - C 0.36981 0.14206 10.52296 0.02889 -0.04306 0.01641 547.35845 299.49683 343.42496 0.02271 0.00000 0.00000 0.00000 - C 6.80008 1.30533 10.31418 -0.00378 0.03236 -0.00972 696.80017 -273.29835 -5.02098 -0.01941 0.00000 0.00000 0.00000 - C -0.29154 1.33040 10.50678 -0.04504 0.04095 -0.00282 371.79426 -31.83108 321.05678 0.02011 0.00000 0.00000 0.00000 - C 2.42604 2.32034 -0.34898 0.05859 0.02653 -0.01026 -1084.76367 -867.16443 -569.20602 -0.00177 0.00000 0.00000 0.00000 - C 5.31356 2.32874 -0.43792 -0.02877 -0.01643 -0.00874 -1025.66248 784.80931 -289.48779 -0.00395 0.00000 0.00000 0.00000 - C 3.17683 3.59597 -0.36570 -0.04988 -0.05119 -0.01295 577.14005 591.34992 -497.28239 0.00031 0.00000 0.00000 0.00000 - C 4.55057 3.52104 -0.48325 0.04883 0.04039 0.02049 -770.50742 -27.51174 -508.04993 0.00130 0.00000 0.00000 0.00000 - C 6.08519 2.56227 10.12036 -0.00001 -0.01032 0.04056 -587.79687 185.86065 457.47094 -0.02043 0.00000 0.00000 0.00000 - C 0.38838 2.57979 10.60299 -0.01833 0.00773 -0.02114 -111.52891 866.18543 -355.33662 -0.01442 0.00000 0.00000 0.00000 - C 6.73900 3.79935 10.34317 0.04154 -0.01930 -0.01009 838.40004 -594.91102 258.22059 0.01657 0.00000 0.00000 0.00000 - C -0.35630 3.83665 10.52250 0.01469 -0.02966 -0.00307 362.17540 152.17521 -144.06527 -0.02235 0.00000 0.00000 0.00000 -32 -time= 468.000 (fs) Energy= -186.53463 (Hartree) Temperature= 468.592 (Given Temp.= 677.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.70605 -0.12771 -0.33799 0.00877 0.00879 0.00447 -441.98419 -52.73727 -398.33652 0.00537 0.00000 0.00000 0.00000 - C 0.99444 -0.04608 -0.33425 0.02979 -0.05126 0.01697 -1149.72554 -291.96576 236.47122 0.00725 0.00000 0.00000 0.00000 - C 7.42759 1.08978 -0.29081 -0.01177 0.04434 -0.00161 -37.44603 -548.15278 -531.94399 -0.01481 0.00000 0.00000 0.00000 - C 0.32333 1.16420 -0.21559 -0.01308 -0.01137 -0.02039 -636.91372 -342.59588 -729.73794 0.00903 0.00000 0.00000 0.00000 - C 1.80542 0.10663 10.58159 0.01675 -0.00990 -0.03773 -224.37763 -260.32946 546.18744 -0.01257 0.00000 0.00000 0.00000 - C 4.67642 0.13231 10.12051 -0.03633 0.00552 0.02484 157.06995 612.24922 173.50796 -0.00674 0.00000 0.00000 0.00000 - C 2.53091 1.33120 10.41070 0.00163 -0.00657 0.00334 881.85444 -227.64437 27.60644 0.00090 0.00000 0.00000 0.00000 - C 3.95993 1.38868 10.20638 -0.01294 -0.03421 0.00315 217.78052 234.00371 -1319.41717 -0.00877 0.00000 0.00000 0.00000 - C 6.72449 2.37258 -0.37796 -0.01292 -0.05103 0.01045 373.32078 304.06611 782.55166 -0.00192 0.00000 0.00000 0.00000 - C 1.06543 2.36506 -0.28796 -0.05943 0.01934 0.00756 923.94397 -770.48081 -167.39669 0.00897 0.00000 0.00000 0.00000 - C 7.41282 3.57192 -0.28818 0.02470 0.01228 -0.00609 -703.34519 -251.18969 634.70489 0.01403 0.00000 0.00000 0.00000 - C 0.32546 3.61388 -0.27589 -0.00331 -0.00750 -0.00296 115.08215 279.94697 1421.98018 -0.02047 0.00000 0.00000 0.00000 - C 1.79308 2.52782 10.46254 0.01687 0.04117 0.00343 -28.80075 -246.45063 667.33200 0.01438 0.00000 0.00000 0.00000 - C 4.65784 2.60714 10.18867 0.00266 -0.01267 -0.00841 389.02937 -271.43543 -1582.08984 0.02166 0.00000 0.00000 0.00000 - C 2.50549 3.78323 10.35504 0.00391 0.00781 0.02666 1032.65705 160.60175 519.18598 -0.01269 0.00000 0.00000 0.00000 - C 3.94683 3.82110 10.27516 -0.01163 0.01024 -0.02000 -575.53049 -14.68384 424.33409 -0.00385 0.00000 0.00000 0.00000 - C 2.42951 -0.14028 -0.37131 0.01188 0.04471 -0.00830 395.40444 -521.89316 911.00564 -0.00185 0.00000 0.00000 0.00000 - C 5.30205 -0.12651 -0.39630 -0.02565 -0.03002 -0.01676 688.66246 521.58504 -756.80372 -0.00277 0.00000 0.00000 0.00000 - C 3.16158 1.10434 -0.47537 -0.01854 -0.01712 0.01732 126.09356 619.95916 -348.32463 -0.00551 0.00000 0.00000 0.00000 - C 4.58055 1.06732 -0.47803 0.01218 0.03730 0.00747 -553.61480 389.11187 207.85991 0.00129 0.00000 0.00000 0.00000 - C 6.06906 0.09006 10.24165 0.01196 0.02110 -0.00294 -958.12970 -290.51469 250.22526 0.02307 0.00000 0.00000 0.00000 - C 0.37633 0.14322 10.52698 0.02315 -0.04138 0.01595 651.94050 116.29632 402.04686 0.02215 0.00000 0.00000 0.00000 - C 6.80672 1.30399 10.31373 -0.01420 0.02979 -0.00973 664.29462 -134.47002 -44.52734 -0.02078 0.00000 0.00000 0.00000 - C -0.28975 1.33176 10.50980 -0.04291 0.04135 -0.00373 178.75356 136.15301 301.70220 0.01828 0.00000 0.00000 0.00000 - C 2.41785 2.31296 -0.35495 0.07522 0.03420 -0.01033 -818.88746 -737.57926 -597.08400 0.00122 0.00000 0.00000 0.00000 - C 5.30239 2.33572 -0.44110 -0.01529 -0.02165 -0.00694 -1118.00187 698.44711 -318.04771 -0.00563 0.00000 0.00000 0.00000 - C 3.18042 3.59964 -0.37108 -0.05993 -0.05650 -0.01067 359.28785 367.79708 -537.90730 0.00123 0.00000 0.00000 0.00000 - C 4.54505 3.52242 -0.48737 0.05712 0.04541 0.01949 -552.19937 138.10348 -411.85189 0.00456 0.00000 0.00000 0.00000 - C 6.07946 2.56367 10.12648 0.01331 -0.01446 0.03771 -573.39861 139.14528 611.92325 -0.01746 0.00000 0.00000 0.00000 - C 0.38654 2.58855 10.59867 -0.01343 -0.00169 -0.01897 -183.63121 876.51563 -432.88880 -0.01207 0.00000 0.00000 0.00000 - C 6.74887 3.79276 10.34527 0.02703 -0.00961 -0.01104 987.50428 -659.14674 210.73615 0.01379 0.00000 0.00000 0.00000 - C -0.35216 3.83693 10.52097 0.01440 -0.02643 -0.00255 413.30704 27.28808 -153.00357 -0.01930 0.00000 0.00000 0.00000 -32 -time= 469.000 (fs) Energy= -186.53167 (Hartree) Temperature= 427.502 (Given Temp.= 676.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.70209 -0.12786 -0.34170 0.01346 0.00772 0.00470 -396.16334 -15.61302 -371.02487 0.00748 0.00000 0.00000 0.00000 - C 0.98442 -0.05103 -0.33124 0.04197 -0.04791 0.01728 -1002.02522 -494.94637 300.56747 0.00883 0.00000 0.00000 0.00000 - C 7.42674 1.08624 -0.29607 -0.01443 0.04831 -0.00031 -84.72012 -354.54068 -526.50472 -0.01399 0.00000 0.00000 0.00000 - C 0.31657 1.16039 -0.22355 -0.00728 -0.00929 -0.01866 -676.03421 -381.33266 -796.61052 0.00990 0.00000 0.00000 0.00000 - C 1.80391 0.10369 10.58539 0.02622 -0.00609 -0.03781 -150.84983 -294.92746 379.69432 -0.01192 0.00000 0.00000 0.00000 - C 4.67647 0.13852 10.12322 -0.04069 -0.00303 0.02353 5.00234 621.00001 271.19026 -0.00406 0.00000 0.00000 0.00000 - C 2.53960 1.32870 10.41110 -0.00921 -0.00348 0.00393 868.65075 -249.37095 40.69414 -0.00136 0.00000 0.00000 0.00000 - C 3.96153 1.38957 10.19361 -0.01198 -0.03362 0.00522 159.98779 88.88320 -1276.75730 -0.00542 0.00000 0.00000 0.00000 - C 6.72761 2.37347 -0.36988 -0.02481 -0.05426 0.00707 312.09279 88.59072 807.67378 -0.00445 0.00000 0.00000 0.00000 - C 1.07203 2.35832 -0.28928 -0.07516 0.02337 0.00893 660.17706 -674.03288 -132.68169 0.00690 0.00000 0.00000 0.00000 - C 7.40696 3.56997 -0.28222 0.03168 0.01497 -0.00542 -586.49384 -195.31806 595.53571 0.01419 0.00000 0.00000 0.00000 - C 0.32645 3.61631 -0.26211 -0.00729 -0.01676 -0.00583 98.97722 242.98560 1377.86174 -0.02147 0.00000 0.00000 0.00000 - C 1.79349 2.52709 10.46920 0.02185 0.04110 0.00127 40.81225 -72.59742 666.33409 0.00996 0.00000 0.00000 0.00000 - C 4.66175 2.60397 10.17286 -0.00600 -0.00463 -0.00367 391.15019 -317.12117 -1580.75314 0.01965 0.00000 0.00000 0.00000 - C 2.51575 3.78512 10.36121 -0.00909 0.00298 0.02707 1025.38159 188.92656 616.49788 -0.00843 0.00000 0.00000 0.00000 - C 3.94073 3.82138 10.27849 0.00197 0.00973 -0.02254 -610.10882 27.51623 333.03337 -0.00580 0.00000 0.00000 0.00000 - C 2.43386 -0.14356 -0.36275 0.00354 0.04975 -0.01116 435.07493 -327.35081 856.59900 -0.00646 0.00000 0.00000 0.00000 - C 5.30773 -0.12263 -0.40439 -0.03720 -0.02850 -0.01508 568.26716 387.10154 -808.20359 -0.00516 0.00000 0.00000 0.00000 - C 3.16205 1.10970 -0.47807 -0.02140 -0.02674 0.01840 47.46592 535.98987 -269.62190 -0.00370 0.00000 0.00000 0.00000 - C 4.57564 1.07265 -0.47569 0.01753 0.03482 0.00514 -491.32472 532.82532 233.75605 0.00148 0.00000 0.00000 0.00000 - C 6.06018 0.08808 10.24398 0.02987 0.01916 -0.00182 -887.62857 -197.69860 232.61436 0.01989 0.00000 0.00000 0.00000 - C 0.38365 0.14267 10.53156 0.01527 -0.03620 0.01502 731.89037 -55.48020 458.24736 0.02011 0.00000 0.00000 0.00000 - C 6.81263 1.30389 10.31290 -0.02392 0.02639 -0.00935 591.28719 -9.65304 -83.26152 -0.02067 0.00000 0.00000 0.00000 - C -0.28976 1.33479 10.51259 -0.03781 0.03790 -0.00452 -0.67279 302.13583 279.71088 0.01556 0.00000 0.00000 0.00000 - C 2.41292 2.30715 -0.36120 0.08508 0.04006 -0.01004 -492.94344 -581.13304 -625.81327 0.00429 0.00000 0.00000 0.00000 - C 5.29083 2.34166 -0.44449 -0.00192 -0.02540 -0.00488 -1155.31536 594.21747 -339.19863 -0.00663 0.00000 0.00000 0.00000 - C 3.18149 3.60093 -0.37677 -0.06447 -0.05814 -0.00868 106.21155 128.52464 -569.35897 0.00168 0.00000 0.00000 0.00000 - C 4.54199 3.52562 -0.49060 0.06050 0.04798 0.01826 -306.26159 320.61864 -322.85270 0.00712 0.00000 0.00000 0.00000 - C 6.07440 2.56443 10.13400 0.02542 -0.01718 0.03433 -506.07443 76.89925 752.32386 -0.01374 0.00000 0.00000 0.00000 - C 0.38420 2.59705 10.59366 -0.00725 -0.01123 -0.01665 -234.40635 849.85286 -500.65262 -0.00912 0.00000 0.00000 0.00000 - C 6.75963 3.78593 10.34688 0.01173 0.00023 -0.01171 1075.72242 -683.57944 160.91029 0.01054 0.00000 0.00000 0.00000 - C -0.34753 3.83611 10.51937 0.01390 -0.02198 -0.00209 462.87113 -81.37192 -159.94912 -0.01517 0.00000 0.00000 0.00000 -32 -time= 470.000 (fs) Energy= -186.53017 (Hartree) Temperature= 394.992 (Given Temp.= 676.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69876 -0.12770 -0.34515 0.01723 0.00641 0.00478 -333.09388 16.27358 -344.28091 0.00904 0.00000 0.00000 0.00000 - C 0.97632 -0.05784 -0.32759 0.05153 -0.04109 0.01727 -809.99950 -681.02248 365.23185 0.00992 0.00000 0.00000 0.00000 - C 7.42532 1.08474 -0.30124 -0.01673 0.04932 0.00096 -142.06050 -149.67448 -517.10398 -0.01219 0.00000 0.00000 0.00000 - C 0.30965 1.15627 -0.23212 -0.00075 -0.00770 -0.01673 -692.16489 -411.65556 -856.88918 0.01034 0.00000 0.00000 0.00000 - C 1.80351 0.10055 10.58756 0.03402 -0.00202 -0.03705 -40.50232 -313.88033 217.29722 -0.01050 0.00000 0.00000 0.00000 - C 4.67485 0.14448 10.12684 -0.04179 -0.01146 0.02188 -161.65901 596.06231 362.02622 -0.00134 0.00000 0.00000 0.00000 - C 2.54773 1.32612 10.41166 -0.01935 0.00029 0.00426 813.38457 -258.58703 55.94724 -0.00374 0.00000 0.00000 0.00000 - C 3.96261 1.38906 10.18131 -0.01112 -0.03114 0.00725 107.71395 -50.52991 -1229.56759 -0.00175 0.00000 0.00000 0.00000 - C 6.72966 2.37211 -0.36168 -0.03390 -0.05345 0.00373 204.23410 -135.26286 820.28091 -0.00683 0.00000 0.00000 0.00000 - C 1.07542 2.35267 -0.29022 -0.08360 0.02544 0.00984 339.22906 -564.78292 -93.44381 0.00397 0.00000 0.00000 0.00000 - C 7.40251 3.56867 -0.27661 0.03554 0.01595 -0.00483 -444.98773 -130.09134 561.33635 0.01345 0.00000 0.00000 0.00000 - C 0.32712 3.61801 -0.24885 -0.01092 -0.02556 -0.00842 67.13776 169.49305 1326.17306 -0.02074 0.00000 0.00000 0.00000 - C 1.79478 2.52806 10.47578 0.02536 0.03898 -0.00063 129.40024 97.08164 658.09014 0.00491 0.00000 0.00000 0.00000 - C 4.66533 2.60067 10.15722 -0.01395 0.00266 0.00102 358.69056 -329.65230 -1563.82460 0.01626 0.00000 0.00000 0.00000 - C 2.52542 3.78709 10.36836 -0.02137 -0.00152 0.02685 967.43124 197.31508 714.83527 -0.00347 0.00000 0.00000 0.00000 - C 3.93483 3.82205 10.28083 0.01543 0.00823 -0.02465 -589.71602 66.78783 234.04858 -0.00725 0.00000 0.00000 0.00000 - C 2.43827 -0.14473 -0.35481 -0.00442 0.05084 -0.01363 440.76954 -117.13912 793.61088 -0.01039 0.00000 0.00000 0.00000 - C 5.31178 -0.12001 -0.41292 -0.04587 -0.02511 -0.01296 404.53780 262.61713 -853.58519 -0.00688 0.00000 0.00000 0.00000 - C 3.16164 1.11386 -0.47996 -0.02169 -0.03390 0.01908 -41.10568 415.72528 -188.84145 -0.00148 0.00000 0.00000 0.00000 - C 4.57154 1.07930 -0.47319 0.02096 0.03016 0.00271 -409.64515 664.57952 250.07362 0.00130 0.00000 0.00000 0.00000 - C 6.05271 0.08693 10.24618 0.04451 0.01667 -0.00100 -747.46294 -115.29356 220.46596 0.01563 0.00000 0.00000 0.00000 - C 0.39145 0.14064 10.53666 0.00608 -0.02840 0.01368 779.60080 -202.52991 510.46652 0.01677 0.00000 0.00000 0.00000 - C 6.81745 1.30488 10.31170 -0.03227 0.02245 -0.00853 481.44030 98.52583 -119.81838 -0.01920 0.00000 0.00000 0.00000 - C -0.29131 1.33930 10.51515 -0.03046 0.03128 -0.00521 -155.42282 451.12447 255.55076 0.01220 0.00000 0.00000 0.00000 - C 2.41157 2.30310 -0.36775 0.08654 0.04439 -0.00925 -134.78188 -405.43295 -654.26782 0.00696 0.00000 0.00000 0.00000 - C 5.27943 2.34645 -0.44801 0.01071 -0.02742 -0.00259 -1139.85359 478.26921 -352.29232 -0.00684 0.00000 0.00000 0.00000 - C 3.17989 3.59981 -0.38271 -0.06331 -0.05634 -0.00705 -159.80681 -112.01527 -593.38739 0.00159 0.00000 0.00000 0.00000 - C 4.54146 3.53073 -0.49301 0.05857 0.04805 0.01690 -52.49209 510.49017 -241.58621 0.00879 0.00000 0.00000 0.00000 - C 6.07048 2.56448 10.14278 0.03539 -0.01848 0.03042 -391.81304 5.01416 877.65536 -0.00961 0.00000 0.00000 0.00000 - C 0.38160 2.60492 10.58807 -0.00009 -0.02058 -0.01420 -259.34733 786.71256 -558.65370 -0.00580 0.00000 0.00000 0.00000 - C 6.77065 3.77924 10.34798 -0.00314 0.00951 -0.01206 1101.96121 -668.81154 109.73333 0.00713 0.00000 0.00000 0.00000 - C -0.34243 3.83442 10.51772 0.01300 -0.01646 -0.00166 510.38408 -169.71027 -165.28072 -0.01025 0.00000 0.00000 0.00000 -32 -time= 471.000 (fs) Energy= -186.53108 (Hartree) Temperature= 378.930 (Given Temp.= 676.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69619 -0.12728 -0.34833 0.01960 0.00505 0.00471 -256.66541 42.25154 -318.64577 0.00994 0.00000 0.00000 0.00000 - C 0.97048 -0.06621 -0.32329 0.05823 -0.03131 0.01687 -584.61807 -837.43833 429.55702 0.01043 0.00000 0.00000 0.00000 - C 7.42324 1.08529 -0.30628 -0.01858 0.04737 0.00216 -208.15040 55.08637 -504.09825 -0.00943 0.00000 0.00000 0.00000 - C 0.30282 1.15191 -0.24123 0.00608 -0.00671 -0.01458 -683.11323 -435.96328 -910.40823 0.01046 0.00000 0.00000 0.00000 - C 1.80450 0.09738 10.58818 0.03952 0.00215 -0.03551 99.60606 -316.62415 61.63309 -0.00847 0.00000 0.00000 0.00000 - C 4.67155 0.14987 10.13129 -0.03908 -0.01959 0.02001 -330.09795 538.61791 445.32788 0.00123 0.00000 0.00000 0.00000 - C 2.55493 1.32359 10.41239 -0.02806 0.00443 0.00427 719.78831 -252.86399 72.40135 -0.00610 0.00000 0.00000 0.00000 - C 3.96321 1.38729 10.16953 -0.01063 -0.02692 0.00931 60.21749 -177.26979 -1178.27482 0.00211 0.00000 0.00000 0.00000 - C 6.73027 2.36859 -0.35347 -0.03986 -0.04840 0.00057 61.69418 -351.92599 821.14335 -0.00897 0.00000 0.00000 0.00000 - C 1.07533 2.34816 -0.29073 -0.08388 0.02575 0.01010 -9.34452 -450.59297 -51.49909 0.00027 0.00000 0.00000 0.00000 - C 7.39959 3.56805 -0.27129 0.03614 0.01494 -0.00437 -291.52163 -62.42558 531.64791 0.01186 0.00000 0.00000 0.00000 - C 0.32733 3.61863 -0.23616 -0.01397 -0.03351 -0.01068 21.16935 61.76177 1268.31932 -0.01838 0.00000 0.00000 0.00000 - C 1.79709 2.53061 10.48222 0.02714 0.03510 -0.00229 231.05344 255.12161 643.91828 -0.00040 0.00000 0.00000 0.00000 - C 4.66829 2.59754 10.14190 -0.02019 0.00869 0.00545 295.18700 -312.96583 -1532.19643 0.01172 0.00000 0.00000 0.00000 - C 2.53405 3.78897 10.37648 -0.03197 -0.00552 0.02591 862.81413 187.61416 812.26917 0.00187 0.00000 0.00000 0.00000 - C 3.92967 3.82304 10.28212 0.02769 0.00602 -0.02625 -516.11966 99.34202 128.88645 -0.00813 0.00000 0.00000 0.00000 - C 2.44242 -0.14380 -0.34757 -0.01179 0.04801 -0.01566 414.89662 93.26615 723.77562 -0.01350 0.00000 0.00000 0.00000 - C 5.31387 -0.11846 -0.42184 -0.05087 -0.02021 -0.01042 209.44349 155.10583 -891.72032 -0.00794 0.00000 0.00000 0.00000 - C 3.16035 1.11655 -0.48103 -0.01955 -0.03835 0.01936 -129.30790 269.48894 -107.33323 0.00110 0.00000 0.00000 0.00000 - C 4.56838 1.08706 -0.47062 0.02220 0.02359 0.00025 -316.56624 776.48471 256.76011 0.00096 0.00000 0.00000 0.00000 - C 6.04719 0.08648 10.24830 0.05472 0.01402 -0.00057 -551.92298 -44.96549 212.46964 0.01057 0.00000 0.00000 0.00000 - C 0.39935 0.13749 10.54224 -0.00339 -0.01900 0.01203 790.80711 -315.35300 557.53057 0.01243 0.00000 0.00000 0.00000 - C 6.82085 1.30677 10.31018 -0.03862 0.01820 -0.00724 340.72810 188.81218 -152.70354 -0.01656 0.00000 0.00000 0.00000 - C -0.29409 1.34501 10.51745 -0.02173 0.02245 -0.00583 -277.52814 571.38330 229.67484 0.00850 0.00000 0.00000 0.00000 - C 2.41379 2.30093 -0.37455 0.07912 0.04708 -0.00788 222.24134 -216.39529 -680.68612 0.00889 0.00000 0.00000 0.00000 - C 5.26867 2.35002 -0.45158 0.02215 -0.02745 -0.00022 -1075.93767 357.50060 -356.74711 -0.00626 0.00000 0.00000 0.00000 - C 3.17572 3.59640 -0.38883 -0.05674 -0.05130 -0.00572 -416.48182 -340.96015 -611.87904 0.00101 0.00000 0.00000 0.00000 - C 4.54335 3.53771 -0.49469 0.05157 0.04544 0.01546 188.43799 698.44942 -168.11886 0.00956 0.00000 0.00000 0.00000 - C 6.06808 2.56378 10.15265 0.04216 -0.01834 0.02604 -239.90199 -70.80229 986.88165 -0.00539 0.00000 0.00000 0.00000 - C 0.37905 2.61180 10.58200 0.00762 -0.02924 -0.01158 -255.16317 688.53889 -607.05913 -0.00231 0.00000 0.00000 0.00000 - C 6.78135 3.77306 10.34856 -0.01655 0.01773 -0.01193 1069.69957 -618.10239 58.36026 0.00382 0.00000 0.00000 0.00000 - C -0.33688 3.83207 10.51603 0.01152 -0.01023 -0.00125 554.65661 -234.17688 -169.18659 -0.00489 0.00000 0.00000 0.00000 -32 -time= 472.000 (fs) Energy= -186.53448 (Hartree) Temperature= 382.090 (Given Temp.= 675.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69447 -0.12666 -0.35128 0.02029 0.00371 0.00450 -172.44369 62.36035 -294.67244 0.01008 0.00000 0.00000 0.00000 - C 0.96711 -0.07575 -0.31837 0.06205 -0.01952 0.01606 -336.98826 -953.52614 492.38467 0.01031 0.00000 0.00000 0.00000 - C 7.42043 1.08778 -0.31116 -0.01965 0.04251 0.00327 -281.30552 248.68956 -487.83859 -0.00576 0.00000 0.00000 0.00000 - C 0.29634 1.14734 -0.25079 0.01276 -0.00616 -0.01216 -648.06165 -457.02433 -956.82881 0.01028 0.00000 0.00000 0.00000 - C 1.80711 0.09435 10.58733 0.04216 0.00631 -0.03327 260.31840 -303.12889 -85.09623 -0.00605 0.00000 0.00000 0.00000 - C 4.66670 0.15437 10.13650 -0.03250 -0.02714 0.01793 -485.61205 450.26024 520.79237 0.00350 0.00000 0.00000 0.00000 - C 2.56087 1.32128 10.41327 -0.03475 0.00862 0.00388 593.98022 -230.92648 88.80656 -0.00826 0.00000 0.00000 0.00000 - C 3.96336 1.38444 10.15830 -0.01066 -0.02118 0.01133 15.71303 -285.11190 -1122.71763 0.00597 0.00000 0.00000 0.00000 - C 6.72925 2.36314 -0.34535 -0.04282 -0.03951 -0.00239 -102.78291 -545.35086 811.25344 -0.01080 0.00000 0.00000 0.00000 - C 1.07179 2.34478 -0.29083 -0.07662 0.02450 0.00971 -353.44481 -338.26369 -9.36166 -0.00393 0.00000 0.00000 0.00000 - C 7.39820 3.56804 -0.26623 0.03374 0.01213 -0.00409 -138.88306 -0.18700 505.77838 0.00955 0.00000 0.00000 0.00000 - C 0.32697 3.61786 -0.22411 -0.01627 -0.03999 -0.01266 -36.46697 -76.67289 1205.65817 -0.01466 0.00000 0.00000 0.00000 - C 1.80048 2.53457 10.48847 0.02708 0.02979 -0.00365 339.00668 395.41229 624.93696 -0.00557 0.00000 0.00000 0.00000 - C 4.67036 2.59482 10.12703 -0.02396 0.01319 0.00961 207.94353 -272.66592 -1487.21770 0.00636 0.00000 0.00000 0.00000 - C 2.54124 3.79059 10.38554 -0.03983 -0.00877 0.02422 718.83442 162.19282 906.52547 0.00720 0.00000 0.00000 0.00000 - C 3.92572 3.82427 10.28231 0.03763 0.00331 -0.02722 -394.86237 122.59112 19.17748 -0.00845 0.00000 0.00000 0.00000 - C 2.44603 -0.14091 -0.34109 -0.01838 0.04154 -0.01720 360.37731 288.93316 648.74835 -0.01574 0.00000 0.00000 0.00000 - C 5.31385 -0.11776 -0.43105 -0.05173 -0.01413 -0.00750 -2.41143 69.88578 -921.36295 -0.00837 0.00000 0.00000 0.00000 - C 3.15827 1.11763 -0.48129 -0.01539 -0.03977 0.01920 -207.64546 108.12128 -26.37692 0.00385 0.00000 0.00000 0.00000 - C 4.56617 1.09568 -0.46808 0.02119 0.01540 -0.00222 -220.77818 861.83140 253.91950 0.00063 0.00000 0.00000 0.00000 - C 6.04400 0.08661 10.25037 0.05983 0.01141 -0.00060 -319.19566 13.24088 206.91822 0.00500 0.00000 0.00000 0.00000 - C 0.40701 0.13360 10.54822 -0.01217 -0.00911 0.01010 765.21091 -388.66607 598.60155 0.00741 0.00000 0.00000 0.00000 - C 6.82263 1.30937 10.30837 -0.04247 0.01379 -0.00544 177.18285 260.71614 -180.22459 -0.01299 0.00000 0.00000 0.00000 - C -0.29771 1.35156 10.51947 -0.01251 0.01245 -0.00636 -362.59140 655.08643 202.28972 0.00473 0.00000 0.00000 0.00000 - C 2.41923 2.30073 -0.38158 0.06387 0.04768 -0.00593 543.66630 -19.97958 -703.03270 0.00998 0.00000 0.00000 0.00000 - C 5.25898 2.35242 -0.45510 0.03208 -0.02530 0.00216 -969.11949 239.54357 -352.44755 -0.00505 0.00000 0.00000 0.00000 - C 3.16929 3.59094 -0.39509 -0.04555 -0.04300 -0.00461 -643.16230 -546.44829 -626.37924 0.00014 0.00000 0.00000 0.00000 - C 4.54732 3.54646 -0.49572 0.04037 0.03991 0.01390 397.28259 874.62565 -102.24496 0.00950 0.00000 0.00000 0.00000 - C 6.06745 2.56233 10.16344 0.04503 -0.01682 0.02113 -63.32833 -145.02211 1079.08332 -0.00140 0.00000 0.00000 0.00000 - C 0.37685 2.61739 10.57555 0.01540 -0.03680 -0.00890 -220.12517 558.33792 -645.64802 0.00113 0.00000 0.00000 0.00000 - C 6.79121 3.76770 10.34865 -0.02760 0.02463 -0.01137 985.96743 -536.17086 8.46248 0.00083 0.00000 0.00000 0.00000 - C -0.33095 3.82935 10.51431 0.00937 -0.00367 -0.00088 593.72501 -272.68361 -171.88666 0.00057 0.00000 0.00000 0.00000 -32 -time= 473.000 (fs) Energy= -186.53957 (Hartree) Temperature= 401.457 (Given Temp.= 675.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69360 -0.12589 -0.35401 0.01916 0.00246 0.00413 -86.99722 76.87330 -272.68578 0.00938 0.00000 0.00000 0.00000 - C 0.96633 -0.08597 -0.31284 0.06280 -0.00690 0.01486 -77.94393 -1022.28280 552.38954 0.00958 0.00000 0.00000 0.00000 - C 7.41684 1.09198 -0.31585 -0.01961 0.03492 0.00425 -358.66902 420.39123 -468.59874 -0.00135 0.00000 0.00000 0.00000 - C 0.29046 1.14257 -0.26075 0.01874 -0.00595 -0.00948 -587.81368 -476.85728 -995.35668 0.00969 0.00000 0.00000 0.00000 - C 1.81141 0.09161 10.58512 0.04154 0.01035 -0.03029 430.45580 -273.54876 -220.85761 -0.00346 0.00000 0.00000 0.00000 - C 4.66056 0.15770 10.14238 -0.02250 -0.03370 0.01565 -613.32453 333.29466 588.13828 0.00544 0.00000 0.00000 0.00000 - C 2.56531 1.31935 10.41431 -0.03897 0.01261 0.00300 444.01316 -192.70548 103.59365 -0.01011 0.00000 0.00000 0.00000 - C 3.96308 1.38075 10.14768 -0.01127 -0.01438 0.01335 -28.29067 -368.73472 -1062.72378 0.00962 0.00000 0.00000 0.00000 - C 6.72647 2.35613 -0.33744 -0.04321 -0.02743 -0.00512 -277.52562 -701.14201 791.58574 -0.01218 0.00000 0.00000 0.00000 - C 1.06515 2.34244 -0.29052 -0.06362 0.02191 0.00873 -664.05988 -233.50600 30.60464 -0.00819 0.00000 0.00000 0.00000 - C 7.39822 3.56854 -0.26141 0.02871 0.00802 -0.00395 1.43474 49.67244 482.81877 0.00671 0.00000 0.00000 0.00000 - C 0.32594 3.61546 -0.21272 -0.01755 -0.04432 -0.01440 -102.90724 -240.10888 1139.03520 -0.00999 0.00000 0.00000 0.00000 - C 1.80495 2.53970 10.49449 0.02518 0.02331 -0.00471 446.21575 513.09453 602.35537 -0.01022 0.00000 0.00000 0.00000 - C 4.67143 2.59267 10.11273 -0.02487 0.01602 0.01355 106.96361 -215.16799 -1429.88634 0.00054 0.00000 0.00000 0.00000 - C 2.54670 3.79183 10.39550 -0.04403 -0.01119 0.02175 546.47954 124.20993 995.07238 0.01218 0.00000 0.00000 0.00000 - C 3.92337 3.82561 10.28138 0.04421 0.00021 -0.02741 -235.46124 134.72695 -92.98578 -0.00827 0.00000 0.00000 0.00000 - C 2.44883 -0.13634 -0.33539 -0.02404 0.03183 -0.01832 280.51484 456.15966 570.17174 -0.01713 0.00000 0.00000 0.00000 - C 5.31170 -0.11765 -0.44046 -0.04828 -0.00702 -0.00429 -214.97315 10.96486 -941.17758 -0.00821 0.00000 0.00000 0.00000 - C 3.15559 1.11707 -0.48076 -0.00973 -0.03798 0.01865 -268.37204 -56.62336 52.79033 0.00648 0.00000 0.00000 0.00000 - C 4.56486 1.10483 -0.46567 0.01811 0.00597 -0.00463 -131.02715 914.73761 241.65350 0.00042 0.00000 0.00000 0.00000 - C 6.04330 0.08721 10.25239 0.05990 0.00894 -0.00103 -69.46002 59.98736 201.90110 -0.00070 0.00000 0.00000 0.00000 - C 0.41407 0.12939 10.55455 -0.01937 0.00040 0.00795 706.00300 -421.43474 632.81689 0.00210 0.00000 0.00000 0.00000 - C 6.82263 1.31252 10.30637 -0.04341 0.00929 -0.00321 0.52435 314.24519 -200.46341 -0.00876 0.00000 0.00000 0.00000 - C -0.30181 1.35855 10.52121 -0.00366 0.00205 -0.00685 -409.64118 698.34793 173.63186 0.00109 0.00000 0.00000 0.00000 - C 2.42723 2.30250 -0.38877 0.04297 0.04562 -0.00347 799.59663 176.22549 -719.01908 0.01031 0.00000 0.00000 0.00000 - C 5.25073 2.35374 -0.45850 0.04024 -0.02091 0.00452 -825.61139 132.66887 -339.38233 -0.00350 0.00000 0.00000 0.00000 - C 3.16106 3.58377 -0.40147 -0.03096 -0.03146 -0.00352 -822.61036 -716.57547 -637.84641 -0.00083 0.00000 0.00000 0.00000 - C 4.55290 3.55674 -0.49616 0.02621 0.03124 0.01223 558.41545 1028.12193 -43.97722 0.00881 0.00000 0.00000 0.00000 - C 6.06867 2.56020 10.17497 0.04367 -0.01396 0.01575 122.49697 -212.42192 1152.86046 0.00213 0.00000 0.00000 0.00000 - C 0.37531 2.62139 10.56880 0.02272 -0.04266 -0.00619 -154.19704 400.36992 -674.53117 0.00435 0.00000 0.00000 0.00000 - C 6.79981 3.76341 10.34826 -0.03567 0.03011 -0.01027 860.69187 -428.48391 -38.41697 -0.00171 0.00000 0.00000 0.00000 - C -0.32470 3.82650 10.51257 0.00658 0.00266 -0.00057 625.07965 -284.49852 -173.51057 0.00580 0.00000 0.00000 0.00000 -32 -time= 474.000 (fs) Energy= -186.54500 (Hartree) Temperature= 429.466 (Given Temp.= 675.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69352 -0.12502 -0.35654 0.01640 0.00130 0.00362 -7.34264 86.26055 -253.18811 0.00781 0.00000 0.00000 0.00000 - C 0.96814 -0.09638 -0.30676 0.06040 0.00527 0.01332 181.21271 -1041.03073 608.25101 0.00828 0.00000 0.00000 0.00000 - C 7.41248 1.09758 -0.32031 -0.01815 0.02496 0.00511 -435.96344 560.10713 -446.78423 0.00354 0.00000 0.00000 0.00000 - C 0.28541 1.13761 -0.27100 0.02355 -0.00577 -0.00649 -505.13941 -496.83126 -1025.04643 0.00856 0.00000 0.00000 0.00000 - C 1.81738 0.08933 10.58168 0.03747 0.01415 -0.02672 597.33512 -228.37344 -343.48931 -0.00094 0.00000 0.00000 0.00000 - C 4.65356 0.15962 10.14885 -0.00997 -0.03879 0.01319 -700.12340 191.45299 646.90433 0.00704 0.00000 0.00000 0.00000 - C 2.56811 1.31796 10.41546 -0.04049 0.01619 0.00170 279.45968 -138.97811 114.89144 -0.01152 0.00000 0.00000 0.00000 - C 3.96234 1.37651 10.13770 -0.01234 -0.00706 0.01537 -74.41191 -424.43512 -997.84584 0.01284 0.00000 0.00000 0.00000 - C 6.72194 2.34805 -0.32981 -0.04147 -0.01317 -0.00762 -452.71356 -807.41934 762.94296 -0.01296 0.00000 0.00000 0.00000 - C 1.05596 2.34103 -0.28986 -0.04722 0.01822 0.00723 -919.58068 -141.16216 66.15779 -0.01203 0.00000 0.00000 0.00000 - C 7.39941 3.56936 -0.25679 0.02166 0.00323 -0.00395 119.55770 82.20034 461.91703 0.00360 0.00000 0.00000 0.00000 - C 0.32420 3.61126 -0.20203 -0.01762 -0.04579 -0.01594 -174.17151 -420.22425 1068.94866 -0.00485 0.00000 0.00000 0.00000 - C 1.81040 2.54574 10.50026 0.02149 0.01593 -0.00552 545.63039 604.18452 577.18316 -0.01403 0.00000 0.00000 0.00000 - C 4.67147 2.59119 10.09912 -0.02292 0.01715 0.01732 3.62310 -147.21741 -1360.71660 -0.00535 0.00000 0.00000 0.00000 - C 2.55030 3.79260 10.40625 -0.04392 -0.01256 0.01839 360.13431 76.97800 1075.08605 0.01647 0.00000 0.00000 0.00000 - C 3.92286 3.82696 10.27933 0.04676 -0.00322 -0.02677 -51.30152 134.29676 -204.99658 -0.00769 0.00000 0.00000 0.00000 - C 2.45062 -0.13052 -0.33049 -0.02860 0.01957 -0.01901 178.95469 582.82832 489.33287 -0.01766 0.00000 0.00000 0.00000 - C 5.30758 -0.11783 -0.44996 -0.04087 0.00092 -0.00086 -411.61167 -18.04340 -950.03495 -0.00747 0.00000 0.00000 0.00000 - C 3.15253 1.11494 -0.47948 -0.00325 -0.03286 0.01770 -305.85676 -212.39754 128.96465 0.00863 0.00000 0.00000 0.00000 - C 4.56431 1.11414 -0.46346 0.01332 -0.00423 -0.00689 -55.28496 930.64580 220.21941 0.00037 0.00000 0.00000 0.00000 - C 6.04508 0.08817 10.25435 0.05548 0.00658 -0.00176 177.68379 96.18619 195.68805 -0.00618 0.00000 0.00000 0.00000 - C 0.42026 0.12523 10.56115 -0.02445 0.00890 0.00563 619.61778 -415.80016 659.49021 -0.00314 0.00000 0.00000 0.00000 - C 6.82085 1.31601 10.30425 -0.04124 0.00473 -0.00054 -178.11653 349.50218 -211.84835 -0.00411 0.00000 0.00000 0.00000 - C -0.30602 1.36555 10.52264 0.00416 -0.00807 -0.00734 -420.84727 700.18015 143.69996 -0.00230 0.00000 0.00000 0.00000 - C 2.43691 2.30612 -0.39604 0.01916 0.04018 -0.00073 968.88642 362.27265 -726.60404 0.01007 0.00000 0.00000 0.00000 - C 5.24420 2.35420 -0.46168 0.04638 -0.01449 0.00676 -652.23091 45.34821 -317.66331 -0.00191 0.00000 0.00000 0.00000 - C 3.15164 3.57538 -0.40793 -0.01421 -0.01684 -0.00238 -942.22647 -839.27933 -646.40726 -0.00165 0.00000 0.00000 0.00000 - C 4.55951 3.56821 -0.49609 0.01048 0.01941 0.01036 660.99285 1146.95574 6.66687 0.00767 0.00000 0.00000 0.00000 - C 6.07169 2.55752 10.18704 0.03818 -0.00975 0.00993 301.04415 -267.84876 1206.69819 0.00503 0.00000 0.00000 0.00000 - C 0.37472 2.62360 10.56186 0.02897 -0.04631 -0.00349 -59.25944 221.04149 -693.73009 0.00718 0.00000 0.00000 0.00000 - C 6.80687 3.76040 10.34746 -0.04043 0.03402 -0.00879 705.78121 -300.53771 -80.39092 -0.00378 0.00000 0.00000 0.00000 - C -0.31823 3.82379 10.51083 0.00328 0.00817 -0.00032 646.26815 -270.86231 -174.29665 0.01051 0.00000 0.00000 0.00000 -32 -time= 475.000 (fs) Energy= -186.54927 (Hartree) Temperature= 456.282 (Given Temp.= 674.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69413 -0.12411 -0.35890 0.01238 0.00032 0.00298 60.27252 91.02296 -236.54219 0.00546 0.00000 0.00000 0.00000 - C 0.97243 -0.10650 -0.30017 0.05478 0.01584 0.01155 428.76493 -1011.92675 658.76922 0.00647 0.00000 0.00000 0.00000 - C 7.40740 1.10417 -0.32454 -0.01508 0.01320 0.00577 -507.64549 658.98264 -422.63277 0.00858 0.00000 0.00000 0.00000 - C 0.28136 1.13244 -0.28144 0.02684 -0.00540 -0.00326 -404.53580 -517.09008 -1044.59022 0.00683 0.00000 0.00000 0.00000 - C 1.82486 0.08765 10.57717 0.03011 0.01756 -0.02253 747.47063 -168.44906 -451.19111 0.00134 0.00000 0.00000 0.00000 - C 4.64620 0.15992 10.15582 0.00384 -0.04179 0.01044 -736.22416 30.30212 696.59058 0.00831 0.00000 0.00000 0.00000 - C 2.56921 1.31725 10.41667 -0.03926 0.01918 -0.00006 110.67604 -71.28062 121.03298 -0.01238 0.00000 0.00000 0.00000 - C 3.96109 1.37200 10.12842 -0.01357 0.00013 0.01739 -124.74011 -450.51175 -927.52246 0.01534 0.00000 0.00000 0.00000 - C 6.71574 2.33949 -0.32255 -0.03801 0.00221 -0.00981 -620.36410 -855.93711 726.06772 -0.01296 0.00000 0.00000 0.00000 - C 1.04488 2.34038 -0.28890 -0.02957 0.01354 0.00538 -1107.59951 -65.09952 95.42352 -0.01498 0.00000 0.00000 0.00000 - C 7.40149 3.57031 -0.25236 0.01316 -0.00152 -0.00403 207.96056 94.93269 442.30785 0.00042 0.00000 0.00000 0.00000 - C 0.32174 3.60520 -0.19207 -0.01629 -0.04388 -0.01731 -245.53623 -605.89212 995.62879 0.00033 0.00000 0.00000 0.00000 - C 1.81671 2.55240 10.50577 0.01620 0.00782 -0.00607 630.29507 665.51583 550.29639 -0.01671 0.00000 0.00000 0.00000 - C 4.67056 2.59044 10.08632 -0.01863 0.01667 0.02099 -90.83825 -75.51820 -1279.76019 -0.01095 0.00000 0.00000 0.00000 - C 2.55207 3.79285 10.41768 -0.03932 -0.01272 0.01420 176.65824 24.70143 1143.14191 0.01981 0.00000 0.00000 0.00000 - C 3.92427 3.82816 10.27619 0.04502 -0.00696 -0.02518 141.69587 120.06770 -313.91744 -0.00676 0.00000 0.00000 0.00000 - C 2.45122 -0.12392 -0.32642 -0.03186 0.00574 -0.01929 59.87807 659.31978 407.47243 -0.01736 0.00000 0.00000 0.00000 - C 5.30181 -0.11797 -0.45943 -0.03020 0.00941 0.00263 -577.08070 -14.13193 -946.89464 -0.00622 0.00000 0.00000 0.00000 - C 3.14936 1.11148 -0.47747 0.00335 -0.02465 0.01638 -317.08725 -346.28322 200.90615 0.01000 0.00000 0.00000 0.00000 - C 4.56431 1.12320 -0.46156 0.00738 -0.01451 -0.00893 -0.01769 906.62173 190.21437 0.00046 0.00000 0.00000 0.00000 - C 6.04913 0.08940 10.25622 0.04744 0.00431 -0.00270 404.98491 122.60981 186.97621 -0.01108 0.00000 0.00000 0.00000 - C 0.42541 0.12147 10.56793 -0.02718 0.01605 0.00315 514.49065 -376.17403 677.94933 -0.00802 0.00000 0.00000 0.00000 - C 6.81738 1.31968 10.30212 -0.03592 0.00016 0.00246 -346.75367 366.50380 -212.63504 0.00070 0.00000 0.00000 0.00000 - C -0.31003 1.37217 10.52377 0.01059 -0.01748 -0.00782 -400.70154 661.98208 112.37621 -0.00537 0.00000 0.00000 0.00000 - C 2.44732 2.31137 -0.40329 -0.00503 0.03103 0.00216 1040.97285 525.25924 -724.53799 0.00943 0.00000 0.00000 0.00000 - C 5.23964 2.35405 -0.46455 0.05024 -0.00659 0.00881 -456.53929 -14.65243 -287.63674 -0.00059 0.00000 0.00000 0.00000 - C 3.14170 3.56635 -0.41445 0.00335 0.00030 -0.00110 -994.08511 -902.70360 -651.69929 -0.00216 0.00000 0.00000 0.00000 - C 4.56651 3.58040 -0.49560 -0.00546 0.00489 0.00834 699.46796 1218.78065 49.23885 0.00629 0.00000 0.00000 0.00000 - C 6.07625 2.55446 10.19943 0.02911 -0.00432 0.00374 456.22073 -306.12887 1238.97959 0.00719 0.00000 0.00000 0.00000 - C 0.37532 2.62389 10.55483 0.03367 -0.04729 -0.00088 60.53363 28.70232 -703.25931 0.00950 0.00000 0.00000 0.00000 - C 6.81221 3.75882 10.34630 -0.04176 0.03642 -0.00690 534.22266 -158.23035 -116.10334 -0.00537 0.00000 0.00000 0.00000 - C -0.31168 3.82144 10.50908 -0.00034 0.01235 -0.00011 655.18358 -235.29512 -174.44936 0.01445 0.00000 0.00000 0.00000 -32 -time= 476.000 (fs) Energy= -186.55112 (Hartree) Temperature= 472.590 (Given Temp.= 674.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69524 -0.12320 -0.36114 0.00762 -0.00052 0.00229 111.03158 91.86976 -223.10638 0.00252 0.00000 0.00000 0.00000 - C 0.97895 -0.11592 -0.29314 0.04594 0.02396 0.00960 652.54818 -941.58813 703.07952 0.00426 0.00000 0.00000 0.00000 - C 7.40173 1.11127 -0.32851 -0.01040 0.00032 0.00628 -567.32037 710.15418 -396.78178 0.01334 0.00000 0.00000 0.00000 - C 0.27844 1.12707 -0.29197 0.02835 -0.00471 0.00016 -291.82941 -536.80545 -1052.88777 0.00449 0.00000 0.00000 0.00000 - C 1.83354 0.08669 10.57175 0.02001 0.02037 -0.01791 867.95158 -95.18977 -541.91557 0.00324 0.00000 0.00000 0.00000 - C 4.63903 0.15850 10.16318 0.01767 -0.04214 0.00747 -716.70646 -142.19407 736.11950 0.00922 0.00000 0.00000 0.00000 - C 2.56869 1.31733 10.41787 -0.03543 0.02144 -0.00221 -51.79547 8.18807 120.12511 -0.01260 0.00000 0.00000 0.00000 - C 3.95929 1.36753 10.11991 -0.01460 0.00654 0.01945 -180.06811 -447.72503 -851.23872 0.01686 0.00000 0.00000 0.00000 - C 6.70800 2.33107 -0.31573 -0.03310 0.01749 -0.01175 -774.04767 -842.57771 681.94814 -0.01211 0.00000 0.00000 0.00000 - C 1.03264 2.34029 -0.28773 -0.01228 0.00796 0.00330 -1224.03267 -8.95630 117.08253 -0.01674 0.00000 0.00000 0.00000 - C 7.40410 3.57119 -0.24813 0.00386 -0.00568 -0.00422 261.21192 88.20295 423.42817 -0.00261 0.00000 0.00000 0.00000 - C 0.31863 3.59736 -0.18288 -0.01367 -0.03839 -0.01847 -311.51115 -783.87368 919.24070 0.00512 0.00000 0.00000 0.00000 - C 1.82365 2.55934 10.51099 0.00952 -0.00074 -0.00640 693.97088 694.45170 522.48474 -0.01810 0.00000 0.00000 0.00000 - C 4.66889 2.59038 10.07445 -0.01262 0.01470 0.02457 -167.23438 -6.39526 -1186.88543 -0.01592 0.00000 0.00000 0.00000 - C 2.55221 3.79257 10.42964 -0.03072 -0.01154 0.00926 13.61443 -27.88360 1195.96364 0.02199 0.00000 0.00000 0.00000 - C 3.92754 3.82907 10.27203 0.03933 -0.01092 -0.02267 326.67708 90.75282 -416.24196 -0.00545 0.00000 0.00000 0.00000 - C 2.45050 -0.11713 -0.32316 -0.03346 -0.00855 -0.01924 -71.82946 679.72995 325.84284 -0.01620 0.00000 0.00000 0.00000 - C 5.29482 -0.11772 -0.46875 -0.01738 0.01797 0.00609 -698.75732 24.76028 -931.37820 -0.00454 0.00000 0.00000 0.00000 - C 3.14634 1.10702 -0.47479 0.00941 -0.01389 0.01475 -301.68585 -446.22698 267.42480 0.01042 0.00000 0.00000 0.00000 - C 4.56461 1.13162 -0.46004 0.00095 -0.02414 -0.01071 30.41881 842.27596 152.39746 0.00061 0.00000 0.00000 0.00000 - C 6.05511 0.09080 10.25797 0.03675 0.00207 -0.00371 598.62349 139.77524 174.86114 -0.01507 0.00000 0.00000 0.00000 - C 0.42940 0.11839 10.57480 -0.02763 0.02163 0.00055 399.83205 -308.12958 687.51548 -0.01225 0.00000 0.00000 0.00000 - C 6.81245 1.32333 10.30011 -0.02772 -0.00425 0.00562 -493.18167 365.31824 -201.46774 0.00543 0.00000 0.00000 0.00000 - C -0.31358 1.37803 10.52456 0.01541 -0.02581 -0.00832 -355.01542 586.59043 79.51490 -0.00806 0.00000 0.00000 0.00000 - C 2.45747 2.31788 -0.41041 -0.02756 0.01833 0.00499 1015.05792 650.63679 -712.09578 0.00857 0.00000 0.00000 0.00000 - C 5.23717 2.35363 -0.46705 0.05150 0.00201 0.01061 -247.07122 -41.74925 -249.92398 0.00030 0.00000 0.00000 0.00000 - C 3.13195 3.55738 -0.42098 0.02050 0.01904 0.00033 -975.33969 -896.96168 -653.05848 -0.00220 0.00000 0.00000 0.00000 - C 4.57324 3.59273 -0.49476 -0.02042 -0.01131 0.00622 673.49167 1232.88719 83.32121 0.00477 0.00000 0.00000 0.00000 - C 6.08199 2.55124 10.21191 0.01743 0.00218 -0.00265 574.01022 -322.43663 1248.18179 0.00861 0.00000 0.00000 0.00000 - C 0.37731 2.62222 10.54780 0.03640 -0.04531 0.00163 199.08712 -166.46124 -703.45058 0.01120 0.00000 0.00000 0.00000 - C 6.81581 3.75875 10.34486 -0.03989 0.03716 -0.00472 359.35964 -7.23340 -144.02131 -0.00653 0.00000 0.00000 0.00000 - C -0.30518 3.81961 10.50734 -0.00393 0.01471 0.00007 650.53972 -183.20579 -174.07801 0.01745 0.00000 0.00000 0.00000 -32 -time= 477.000 (fs) Energy= -186.54992 (Hartree) Temperature= 472.095 (Given Temp.= 674.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69666 -0.12230 -0.36327 0.00262 -0.00116 0.00159 142.19045 89.44445 -213.01013 -0.00071 0.00000 0.00000 0.00000 - C 0.98736 -0.12432 -0.28574 0.03415 0.02928 0.00751 840.26457 -839.84673 740.55966 0.00179 0.00000 0.00000 0.00000 - C 7.39565 1.11837 -0.33221 -0.00441 -0.01268 0.00659 -608.52525 709.35057 -369.69295 0.01738 0.00000 0.00000 0.00000 - C 0.27670 1.12152 -0.30246 0.02806 -0.00359 0.00375 -173.88012 -554.63726 -1049.09613 0.00167 0.00000 0.00000 0.00000 - C 1.84302 0.08659 10.56561 0.00792 0.02235 -0.01291 947.97401 -10.80238 -614.26616 0.00465 0.00000 0.00000 0.00000 - C 4.63262 0.15534 10.17083 0.03036 -0.03938 0.00422 -641.58618 -315.71441 764.70065 0.00971 0.00000 0.00000 0.00000 - C 2.56672 1.31830 10.41898 -0.02933 0.02286 -0.00461 -197.86938 96.66909 110.61259 -0.01210 0.00000 0.00000 0.00000 - C 3.95689 1.36333 10.11223 -0.01495 0.01154 0.02155 -239.77977 -419.40143 -768.42403 0.01718 0.00000 0.00000 0.00000 - C 6.69892 2.32339 -0.30942 -0.02670 0.03151 -0.01336 -908.36199 -767.86083 631.35787 -0.01041 0.00000 0.00000 0.00000 - C 1.01993 2.34053 -0.28643 0.00373 0.00169 0.00108 -1271.04302 23.94389 130.32521 -0.01716 0.00000 0.00000 0.00000 - C 7.40687 3.57184 -0.24408 -0.00564 -0.00889 -0.00446 276.37897 64.50926 404.71129 -0.00539 0.00000 0.00000 0.00000 - C 0.31496 3.58796 -0.17448 -0.00990 -0.02960 -0.01940 -366.99638 -940.00241 840.19289 0.00925 0.00000 0.00000 0.00000 - C 1.83096 2.56623 10.51594 0.00190 -0.00945 -0.00658 731.22041 689.30426 494.46003 -0.01814 0.00000 0.00000 0.00000 - C 4.66670 2.59092 10.06363 -0.00566 0.01138 0.02793 -218.81909 54.30943 -1081.94090 -0.02003 0.00000 0.00000 0.00000 - C 2.55108 3.79182 10.44194 -0.01910 -0.00896 0.00373 -113.20876 -75.42930 1230.57425 0.02293 0.00000 0.00000 0.00000 - C 3.93242 3.82952 10.26694 0.03047 -0.01496 -0.01932 488.07497 45.41281 -508.63022 -0.00374 0.00000 0.00000 0.00000 - C 2.44840 -0.11070 -0.32071 -0.03296 -0.02206 -0.01889 -209.74267 642.40634 245.39133 -0.01418 0.00000 0.00000 0.00000 - C 5.28714 -0.11673 -0.47778 -0.00368 0.02584 0.00934 -768.37885 98.89289 -903.48343 -0.00255 0.00000 0.00000 0.00000 - C 3.14372 1.10199 -0.47152 0.01435 -0.00150 0.01286 -261.93157 -502.23071 327.48926 0.00983 0.00000 0.00000 0.00000 - C 4.56495 1.13903 -0.45896 -0.00518 -0.03226 -0.01218 34.28172 740.09150 107.70920 0.00073 0.00000 0.00000 0.00000 - C 6.06260 0.09227 10.25956 0.02442 -0.00006 -0.00468 748.54469 147.89907 158.98236 -0.01789 0.00000 0.00000 0.00000 - C 0.43225 0.11621 10.58168 -0.02611 0.02552 -0.00216 284.58376 -217.90504 687.68425 -0.01564 0.00000 0.00000 0.00000 - C 6.80639 1.32680 10.29833 -0.01719 -0.00838 0.00880 -606.12660 346.69608 -177.67327 0.00983 0.00000 0.00000 0.00000 - C -0.31648 1.38282 10.52501 0.01861 -0.03284 -0.00879 -290.33270 478.27318 44.89134 -0.01034 0.00000 0.00000 0.00000 - C 2.46646 2.32512 -0.41730 -0.04701 0.00306 0.00771 898.27618 724.36407 -689.40573 0.00756 0.00000 0.00000 0.00000 - C 5.23683 2.35330 -0.46910 0.04981 0.01027 0.01212 -33.69208 -33.30772 -205.38743 0.00075 0.00000 0.00000 0.00000 - C 3.12307 3.54922 -0.42748 0.03604 0.03776 0.00188 -887.75395 -815.68629 -649.77280 -0.00177 0.00000 0.00000 0.00000 - C 4.57911 3.60455 -0.49368 -0.03336 -0.02776 0.00412 587.17330 1182.47926 108.72861 0.00321 0.00000 0.00000 0.00000 - C 6.08843 2.54811 10.22424 0.00424 0.00951 -0.00900 644.28553 -312.46916 1233.45189 0.00930 0.00000 0.00000 0.00000 - C 0.38080 2.61869 10.54085 0.03688 -0.04046 0.00396 348.76725 -353.03227 -694.64618 0.01220 0.00000 0.00000 0.00000 - C 6.81774 3.76021 10.34323 -0.03522 0.03625 -0.00234 193.61809 146.21283 -163.11495 -0.00729 0.00000 0.00000 0.00000 - C -0.29885 3.81839 10.50561 -0.00723 0.01508 0.00020 632.39447 -121.93301 -173.27839 0.01935 0.00000 0.00000 0.00000 -32 -time= 478.000 (fs) Energy= -186.54585 (Hartree) Temperature= 453.335 (Given Temp.= 673.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69819 -0.12146 -0.36533 -0.00222 -0.00154 0.00090 152.86193 84.55553 -206.27244 -0.00381 0.00000 0.00000 0.00000 - C 0.99716 -0.13150 -0.27803 0.01977 0.03172 0.00533 980.54471 -717.99448 770.82540 -0.00077 0.00000 0.00000 0.00000 - C 7.38938 1.12493 -0.33563 0.00234 -0.02474 0.00674 -626.10393 656.24371 -342.13440 0.02029 0.00000 0.00000 0.00000 - C 0.27613 1.11583 -0.31279 0.02606 -0.00216 0.00739 -57.72936 -568.90529 -1032.58597 -0.00148 0.00000 0.00000 0.00000 - C 1.85282 0.08740 10.55894 -0.00514 0.02328 -0.00773 979.76663 81.56747 -667.02302 0.00551 0.00000 0.00000 0.00000 - C 4.62746 0.15056 10.17864 0.04102 -0.03352 0.00080 -515.46974 -478.12289 781.33168 0.00967 0.00000 0.00000 0.00000 - C 2.56353 1.32021 10.41989 -0.02150 0.02333 -0.00716 -318.87965 191.05283 91.42327 -0.01083 0.00000 0.00000 0.00000 - C 3.95388 1.35962 10.10544 -0.01424 0.01478 0.02366 -301.29875 -371.28417 -678.61793 0.01617 0.00000 0.00000 0.00000 - C 6.68874 2.31702 -0.30366 -0.01868 0.04325 -0.01457 -1017.78584 -636.87286 575.49369 -0.00798 0.00000 0.00000 0.00000 - C 1.00739 2.34084 -0.28508 0.01797 -0.00512 -0.00122 -1254.34304 30.92996 134.63596 -0.01618 0.00000 0.00000 0.00000 - C 7.40940 3.57212 -0.24022 -0.01476 -0.01100 -0.00479 252.82021 27.73693 385.82144 -0.00789 0.00000 0.00000 0.00000 - C 0.31088 3.57734 -0.16689 -0.00548 -0.01811 -0.02003 -407.53404 -1061.35312 759.12351 0.01250 0.00000 0.00000 0.00000 - C 1.83834 2.57273 10.52060 -0.00622 -0.01785 -0.00667 738.34676 649.56308 466.73722 -0.01685 0.00000 0.00000 0.00000 - C 4.66428 2.59193 10.05398 0.00151 0.00692 0.03102 -241.96074 101.27809 -965.44262 -0.02309 0.00000 0.00000 0.00000 - C 2.54916 3.79069 10.45439 -0.00582 -0.00499 -0.00211 -192.01251 -112.38167 1244.69768 0.02261 0.00000 0.00000 0.00000 - C 3.93856 3.82936 10.26106 0.01949 -0.01880 -0.01527 613.49561 -16.42494 -588.00532 -0.00156 0.00000 0.00000 0.00000 - C 2.44495 -0.10520 -0.31904 -0.02983 -0.03356 -0.01837 -345.71103 550.60843 167.03680 -0.01133 0.00000 0.00000 0.00000 - C 5.27931 -0.11468 -0.48642 0.00952 0.03192 0.01234 -782.81244 205.60148 -863.99579 -0.00042 0.00000 0.00000 0.00000 - C 3.14170 1.09692 -0.46771 0.01769 0.01118 0.01075 -202.33702 -507.91281 380.28735 0.00842 0.00000 0.00000 0.00000 - C 4.56508 1.14509 -0.45839 -0.01029 -0.03795 -0.01334 12.84676 606.04681 57.21949 0.00079 0.00000 0.00000 0.00000 - C 6.07109 0.09375 10.26095 0.01130 -0.00195 -0.00552 848.71852 147.52081 139.46075 -0.01936 0.00000 0.00000 0.00000 - C 0.43401 0.11509 10.58846 -0.02313 0.02770 -0.00493 176.39341 -112.21089 678.04556 -0.01804 0.00000 0.00000 0.00000 - C 6.79962 1.32991 10.29692 -0.00515 -0.01192 0.01178 -676.53992 311.73132 -141.14071 0.01367 0.00000 0.00000 0.00000 - C -0.31861 1.38624 10.52509 0.02034 -0.03825 -0.00920 -213.14379 342.09453 8.47365 -0.01213 0.00000 0.00000 0.00000 - C 2.47349 2.33248 -0.42387 -0.06239 -0.01310 0.01024 703.10796 736.28074 -656.88570 0.00632 0.00000 0.00000 0.00000 - C 5.23855 2.35339 -0.47066 0.04481 0.01722 0.01325 172.19544 9.19336 -155.14542 0.00090 0.00000 0.00000 0.00000 - C 3.11569 3.54264 -0.43389 0.04883 0.05466 0.00345 -737.90969 -658.80775 -641.36513 -0.00099 0.00000 0.00000 0.00000 - C 4.58360 3.61522 -0.49242 -0.04343 -0.04272 0.00210 448.73184 1066.56344 125.62569 0.00165 0.00000 0.00000 0.00000 - C 6.09504 2.54539 10.23619 -0.00927 0.01716 -0.01508 661.14531 -272.85503 1194.95969 0.00933 0.00000 0.00000 0.00000 - C 0.38581 2.61349 10.53407 0.03509 -0.03303 0.00615 500.80863 -519.85040 -677.61295 0.01248 0.00000 0.00000 0.00000 - C 6.81822 3.76317 10.34150 -0.02834 0.03356 0.00012 47.90037 295.87307 -172.66030 -0.00767 0.00000 0.00000 0.00000 - C -0.29283 3.81779 10.50389 -0.01000 0.01358 0.00032 601.88740 -59.46530 -172.31117 0.02008 0.00000 0.00000 0.00000 -32 -time= 479.000 (fs) Energy= -186.53984 (Hartree) Temperature= 420.150 (Given Temp.= 673.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69962 -0.12067 -0.36736 -0.00661 -0.00169 0.00033 143.84894 78.27451 -202.81812 -0.00636 0.00000 0.00000 0.00000 - C 1.00780 -0.13737 -0.27009 0.00343 0.03166 0.00312 1063.46800 -587.58978 793.72219 -0.00318 0.00000 0.00000 0.00000 - C 7.38321 1.13048 -0.33877 0.00920 -0.03481 0.00677 -617.10798 554.64459 -314.67230 0.02176 0.00000 0.00000 0.00000 - C 0.27663 1.11005 -0.32282 0.02264 -0.00046 0.01106 50.02136 -578.46924 -1003.22688 -0.00480 0.00000 0.00000 0.00000 - C 1.86241 0.08918 10.55194 -0.01811 0.02298 -0.00257 959.62252 177.96707 -699.80059 0.00579 0.00000 0.00000 0.00000 - C 4.62400 0.14438 10.18649 0.04904 -0.02485 -0.00275 -346.33170 -617.33865 785.48634 0.00901 0.00000 0.00000 0.00000 - C 2.55945 1.32309 10.42051 -0.01249 0.02277 -0.00969 -408.15503 287.78674 61.87410 -0.00877 0.00000 0.00000 0.00000 - C 3.95027 1.35651 10.09963 -0.01218 0.01611 0.02568 -360.52174 -310.56102 -581.57729 0.01384 0.00000 0.00000 0.00000 - C 6.67778 2.31244 -0.29850 -0.00876 0.05180 -0.01544 -1096.22439 -458.66306 515.82439 -0.00499 0.00000 0.00000 0.00000 - C 0.99557 2.34094 -0.28379 0.03032 -0.01215 -0.00358 -1181.41401 9.80166 129.70222 -0.01385 0.00000 0.00000 0.00000 - C 7.41132 3.57194 -0.23656 -0.02290 -0.01202 -0.00512 192.08129 -17.71015 366.41496 -0.01008 0.00000 0.00000 0.00000 - C 0.30658 3.56597 -0.16011 -0.00096 -0.00498 -0.02032 -430.64693 -1137.48508 677.07494 0.01474 0.00000 0.00000 0.00000 - C 1.84548 2.57849 10.52500 -0.01428 -0.02544 -0.00674 713.47185 576.45505 439.63222 -0.01433 0.00000 0.00000 0.00000 - C 4.66192 2.59323 10.04560 0.00824 0.00157 0.03364 -235.97639 130.02893 -838.25922 -0.02500 0.00000 0.00000 0.00000 - C 2.54699 3.78936 10.46676 0.00758 0.00009 -0.00798 -216.27650 -133.14472 1237.33052 0.02105 0.00000 0.00000 0.00000 - C 3.94550 3.82841 10.25454 0.00761 -0.02204 -0.01074 694.83406 -94.19037 -651.89221 0.00111 0.00000 0.00000 0.00000 - C 2.44025 -0.10107 -0.31812 -0.02369 -0.04211 -0.01780 -469.51112 412.39175 91.18682 -0.00770 0.00000 0.00000 0.00000 - C 5.27187 -0.11130 -0.49456 0.02096 0.03509 0.01497 -744.31408 337.88257 -813.99604 0.00162 0.00000 0.00000 0.00000 - C 3.14041 1.09229 -0.46346 0.01893 0.02295 0.00856 -129.37084 -462.23104 425.15014 0.00643 0.00000 0.00000 0.00000 - C 4.56479 1.14958 -0.45837 -0.01375 -0.04071 -0.01413 -29.67141 449.73423 2.04318 0.00077 0.00000 0.00000 0.00000 - C 6.08005 0.09515 10.26212 -0.00185 -0.00343 -0.00615 896.45952 139.63533 116.73878 -0.01940 0.00000 0.00000 0.00000 - C 0.43482 0.11511 10.59504 -0.01920 0.02809 -0.00777 80.91265 2.24521 658.35740 -0.01938 0.00000 0.00000 0.00000 - C 6.79264 1.33254 10.29599 0.00751 -0.01455 0.01444 -698.60011 262.79349 -92.61999 0.01675 0.00000 0.00000 0.00000 - C -0.31990 1.38808 10.52480 0.02092 -0.04184 -0.00949 -129.22821 184.24516 -29.61031 -0.01340 0.00000 0.00000 0.00000 - C 2.47795 2.33931 -0.43002 -0.07295 -0.02781 0.01254 445.84234 682.93288 -615.32600 0.00467 0.00000 0.00000 0.00000 - C 5.24213 2.35420 -0.47166 0.03636 0.02205 0.01391 357.79985 80.44491 -100.57159 0.00097 0.00000 0.00000 0.00000 - C 3.11032 3.53830 -0.44017 0.05781 0.06754 0.00501 -536.71273 -433.42151 -627.86809 -0.00014 0.00000 0.00000 0.00000 - C 4.58630 3.62413 -0.49108 -0.04999 -0.05441 0.00025 269.57838 891.07841 134.42557 0.00013 0.00000 0.00000 0.00000 - C 6.10128 2.54336 10.24753 -0.02186 0.02452 -0.02069 623.57989 -202.18691 1133.86960 0.00873 0.00000 0.00000 0.00000 - C 0.39227 2.60692 10.52754 0.03103 -0.02369 0.00812 646.57163 -657.09238 -652.99109 0.01204 0.00000 0.00000 0.00000 - C 6.81753 3.76752 10.33978 -0.01988 0.02916 0.00253 -69.25499 435.07281 -172.39327 -0.00767 0.00000 0.00000 0.00000 - C -0.28722 3.81776 10.50217 -0.01210 0.01051 0.00047 561.22587 -3.33141 -171.21040 0.01963 0.00000 0.00000 0.00000 -32 -time= 480.000 (fs) Energy= -186.53327 (Hartree) Temperature= 380.442 (Given Temp.= 673.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.70079 -0.11996 -0.36938 -0.01039 -0.00157 -0.00013 116.99714 71.58301 -202.23979 -0.00801 0.00000 0.00000 0.00000 - C 1.01861 -0.14196 -0.26200 -0.01413 0.02949 0.00085 1081.50556 -458.54577 809.45772 -0.00524 0.00000 0.00000 0.00000 - C 7.37740 1.13460 -0.34165 0.01543 -0.04194 0.00674 -581.22039 412.49062 -287.81125 0.02164 0.00000 0.00000 0.00000 - C 0.27807 1.10422 -0.33243 0.01810 0.00135 0.01470 143.96429 -582.44357 -961.08510 -0.00807 0.00000 0.00000 0.00000 - C 1.87129 0.09192 10.54481 -0.02993 0.02138 0.00242 888.08007 273.78366 -713.01087 0.00549 0.00000 0.00000 0.00000 - C 4.62255 0.13716 10.19426 0.05394 -0.01421 -0.00629 -144.47701 -722.47450 776.86309 0.00765 0.00000 0.00000 0.00000 - C 2.55483 1.32692 10.42073 -0.00297 0.02102 -0.01204 -461.37844 383.16464 21.89978 -0.00594 0.00000 0.00000 0.00000 - C 3.94615 1.35406 10.09485 -0.00869 0.01566 0.02759 -412.28424 -244.94053 -477.35531 0.01034 0.00000 0.00000 0.00000 - C 6.66641 2.30998 -0.29397 0.00318 0.05652 -0.01592 -1136.47016 -245.74603 453.66691 -0.00166 0.00000 0.00000 0.00000 - C 0.98497 2.34053 -0.28263 0.04073 -0.01892 -0.00589 -1060.09948 -40.46501 115.29505 -0.01028 0.00000 0.00000 0.00000 - C 7.41230 3.57126 -0.23309 -0.02952 -0.01205 -0.00550 97.90943 -67.56238 346.46473 -0.01191 0.00000 0.00000 0.00000 - C 0.30221 3.55435 -0.15416 0.00306 0.00873 -0.02033 -436.17199 -1162.19668 595.27077 0.01587 0.00000 0.00000 0.00000 - C 1.85204 2.58323 10.52913 -0.02160 -0.03147 -0.00682 656.89286 473.18537 413.23297 -0.01077 0.00000 0.00000 0.00000 - C 4.65990 2.59460 10.03858 0.01411 -0.00440 0.03575 -202.68241 137.00089 -701.97694 -0.02570 0.00000 0.00000 0.00000 - C 2.54514 3.78803 10.47885 0.01973 0.00595 -0.01372 -185.66549 -133.21954 1208.65383 0.01837 0.00000 0.00000 0.00000 - C 3.95279 3.82656 10.24755 -0.00410 -0.02424 -0.00598 728.87027 -185.81311 -698.77969 0.00422 0.00000 0.00000 0.00000 - C 2.43456 -0.09868 -0.31795 -0.01441 -0.04692 -0.01724 -569.32332 239.48916 17.74712 -0.00341 0.00000 0.00000 0.00000 - C 5.26527 -0.10646 -0.50211 0.02963 0.03435 0.01726 -660.16908 484.44586 -754.95719 0.00331 0.00000 0.00000 0.00000 - C 3.13989 1.08861 -0.45884 0.01781 0.03250 0.00640 -51.42214 -368.83631 462.07451 0.00419 0.00000 0.00000 0.00000 - C 4.56392 1.15241 -0.45893 -0.01519 -0.04017 -0.01460 -86.72002 282.72760 -56.55004 0.00075 0.00000 0.00000 0.00000 - C 6.08897 0.09641 10.26304 -0.01437 -0.00434 -0.00654 892.01602 125.94557 91.62925 -0.01803 0.00000 0.00000 0.00000 - C 0.43484 0.11630 10.60133 -0.01474 0.02673 -0.01060 1.66943 118.59484 628.48458 -0.01964 0.00000 0.00000 0.00000 - C 6.78594 1.33458 10.29566 0.01967 -0.01585 0.01661 -669.99751 203.48103 -33.20843 0.01887 0.00000 0.00000 0.00000 - C -0.32033 1.38820 10.52411 0.02058 -0.04335 -0.00963 -43.02408 11.62867 -69.07328 -0.01407 0.00000 0.00000 0.00000 - C 2.47940 2.34502 -0.43568 -0.07818 -0.03881 0.01460 145.28668 570.21119 -565.65975 0.00241 0.00000 0.00000 0.00000 - C 5.24723 2.35592 -0.47210 0.02445 0.02438 0.01408 509.69516 172.08317 -43.37260 0.00122 0.00000 0.00000 0.00000 - C 3.10733 3.53675 -0.44627 0.06204 0.07436 0.00658 -299.21769 -155.23865 -609.41562 0.00052 0.00000 0.00000 0.00000 - C 4.58693 3.63082 -0.48972 -0.05257 -0.06144 -0.00145 63.49619 668.93377 135.90705 -0.00133 0.00000 0.00000 0.00000 - C 6.10663 2.54235 10.25805 -0.03252 0.03077 -0.02566 535.27353 -101.33286 1052.17496 0.00754 0.00000 0.00000 0.00000 - C 0.40005 2.59935 10.52133 0.02491 -0.01324 0.00987 777.40407 -757.55852 -621.78349 0.01094 0.00000 0.00000 0.00000 - C 6.81601 3.77310 10.33815 -0.01062 0.02314 0.00477 -151.86204 557.41673 -162.60663 -0.00730 0.00000 0.00000 0.00000 - C -0.28209 3.81816 10.50048 -0.01348 0.00643 0.00062 513.12478 40.20770 -169.93638 0.01804 0.00000 0.00000 0.00000 -32 -time= 481.000 (fs) Energy= -186.52749 (Hartree) Temperature= 343.474 (Given Temp.= 672.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.70154 -0.11930 -0.37142 -0.01352 -0.00122 -0.00041 74.67184 65.55792 -204.13465 -0.00856 0.00000 0.00000 0.00000 - C 1.02891 -0.14535 -0.25382 -0.03194 0.02576 -0.00143 1029.85400 -339.16747 818.09951 -0.00676 0.00000 0.00000 0.00000 - C 7.37219 1.13701 -0.34427 0.02050 -0.04559 0.00667 -520.93892 241.21612 -261.75467 0.01998 0.00000 0.00000 0.00000 - C 0.28027 1.09842 -0.34150 0.01282 0.00311 0.01821 219.96233 -580.58145 -906.35489 -0.01105 0.00000 0.00000 0.00000 - C 1.87899 0.09556 10.53774 -0.03976 0.01854 0.00711 769.65050 364.26028 -707.62211 0.00467 0.00000 0.00000 0.00000 - C 4.62334 0.12930 10.20182 0.05565 -0.00272 -0.00975 78.33172 -786.04393 755.70015 0.00557 0.00000 0.00000 0.00000 - C 2.55006 1.33165 10.42045 0.00638 0.01802 -0.01401 -476.64097 472.83968 -27.94506 -0.00240 0.00000 0.00000 0.00000 - C 3.94164 1.35225 10.09119 -0.00377 0.01370 0.02931 -450.98333 -181.55232 -366.06312 0.00592 0.00000 0.00000 0.00000 - C 6.65511 2.30985 -0.29006 0.01702 0.05716 -0.01606 -1130.56469 -12.85154 390.47635 0.00182 0.00000 0.00000 0.00000 - C 0.97599 2.33934 -0.28172 0.04903 -0.02477 -0.00807 -897.98311 -119.16857 91.54205 -0.00576 0.00000 0.00000 0.00000 - C 7.41206 3.57008 -0.22984 -0.03411 -0.01122 -0.00589 -23.89744 -117.94067 325.80919 -0.01335 0.00000 0.00000 0.00000 - C 0.29795 3.54301 -0.14902 0.00618 0.02181 -0.02007 -426.27423 -1133.44691 514.70707 0.01583 0.00000 0.00000 0.00000 - C 1.85776 2.58668 10.53301 -0.02750 -0.03523 -0.00696 571.51874 345.71829 387.54382 -0.00641 0.00000 0.00000 0.00000 - C 4.65844 2.59580 10.03300 0.01878 -0.01061 0.03726 -145.47221 119.65730 -558.27810 -0.02520 0.00000 0.00000 0.00000 - C 2.54409 3.78694 10.49044 0.02948 0.01186 -0.01908 -105.00531 -109.38536 1159.42605 0.01466 0.00000 0.00000 0.00000 - C 3.95996 3.82368 10.24027 -0.01467 -0.02485 -0.00119 716.56275 -287.53161 -728.13220 0.00768 0.00000 0.00000 0.00000 - C 2.42823 -0.09821 -0.31848 -0.00229 -0.04770 -0.01681 -632.75306 46.42571 -53.72124 0.00132 0.00000 0.00000 0.00000 - C 5.25985 -0.10015 -0.50899 0.03498 0.02916 0.01917 -541.52449 630.05093 -688.29332 0.00443 0.00000 0.00000 0.00000 - C 3.14011 1.08624 -0.45393 0.01416 0.03906 0.00428 22.11910 -236.37041 491.53444 0.00196 0.00000 0.00000 0.00000 - C 4.56242 1.15359 -0.46011 -0.01453 -0.03632 -0.01471 -150.27336 117.96837 -117.52901 0.00085 0.00000 0.00000 0.00000 - C 6.09735 0.09749 10.26369 -0.02568 -0.00437 -0.00667 838.14843 108.78915 65.02665 -0.01532 0.00000 0.00000 0.00000 - C 0.43425 0.11860 10.60721 -0.01018 0.02356 -0.01336 -59.46362 230.23012 588.50063 -0.01886 0.00000 0.00000 0.00000 - C 6.78001 1.33597 10.29602 0.03037 -0.01541 0.01822 -592.71435 139.05279 35.41225 0.01987 0.00000 0.00000 0.00000 - C -0.31991 1.38651 10.52301 0.01956 -0.04263 -0.00961 42.07955 -168.09381 -109.52810 -0.01410 0.00000 0.00000 0.00000 - C 2.47762 2.34914 -0.44077 -0.07780 -0.04443 0.01641 -178.06980 412.91571 -508.79129 -0.00059 0.00000 0.00000 0.00000 - C 5.25337 2.35866 -0.47195 0.00957 0.02411 0.01370 614.38782 274.33171 14.66915 0.00178 0.00000 0.00000 0.00000 - C 3.10689 3.53827 -0.45213 0.06099 0.07391 0.00805 -43.79655 152.21239 -586.09561 0.00083 0.00000 0.00000 0.00000 - C 4.58539 3.63500 -0.48841 -0.05100 -0.06297 -0.00299 -154.14360 418.38974 130.69524 -0.00273 0.00000 0.00000 0.00000 - C 6.11067 2.54261 10.26758 -0.04041 0.03511 -0.02979 403.84344 25.68493 952.45708 0.00579 0.00000 0.00000 0.00000 - C 0.40890 2.59118 10.51548 0.01703 -0.00261 0.01144 885.71125 -817.31909 -584.91719 0.00928 0.00000 0.00000 0.00000 - C 6.81404 3.77967 10.33671 -0.00118 0.01566 0.00676 -196.86383 656.98651 -143.92337 -0.00658 0.00000 0.00000 0.00000 - C -0.27748 3.81883 10.49879 -0.01413 0.00193 0.00083 460.52142 67.16548 -168.51570 0.01544 0.00000 0.00000 0.00000 -32 -time= 482.000 (fs) Energy= -186.52339 (Hartree) Temperature= 316.799 (Given Temp.= 672.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.70173 -0.11869 -0.37350 -0.01597 -0.00069 -0.00049 19.22446 61.14398 -207.85198 -0.00798 0.00000 0.00000 0.00000 - C 1.03798 -0.14770 -0.24562 -0.04884 0.02086 -0.00370 907.05484 -235.38333 819.93382 -0.00768 0.00000 0.00000 0.00000 - C 7.36778 1.13755 -0.34664 0.02416 -0.04556 0.00666 -440.77392 54.16119 -236.61182 0.01695 0.00000 0.00000 0.00000 - C 0.28302 1.09269 -0.34989 0.00711 0.00460 0.02160 275.32614 -573.22316 -839.46576 -0.01351 0.00000 0.00000 0.00000 - C 1.88511 0.10001 10.53089 -0.04702 0.01467 0.01134 611.87100 444.79817 -684.94479 0.00338 0.00000 0.00000 0.00000 - C 4.62644 0.12125 10.20904 0.05406 0.00847 -0.01303 310.27822 -804.84963 722.36082 0.00282 0.00000 0.00000 0.00000 - C 2.54552 1.33717 10.41958 0.01492 0.01367 -0.01550 -454.71260 552.27173 -86.46701 0.00171 0.00000 0.00000 0.00000 - C 3.93693 1.35099 10.08871 0.00236 0.01071 0.03067 -470.99548 -126.34181 -247.88875 0.00095 0.00000 0.00000 0.00000 - C 6.64440 2.31209 -0.28679 0.03205 0.05376 -0.01588 -1070.70291 224.51097 327.42693 0.00519 0.00000 0.00000 0.00000 - C 0.96896 2.33711 -0.28113 0.05500 -0.02892 -0.01004 -702.92419 -223.21129 58.80386 -0.00062 0.00000 0.00000 0.00000 - C 7.41040 3.56843 -0.22679 -0.03631 -0.00965 -0.00624 -165.82922 -165.66833 304.41468 -0.01432 0.00000 0.00000 0.00000 - C 0.29390 3.53248 -0.14465 0.00820 0.03325 -0.01963 -404.68006 -1053.70204 436.19233 0.01459 0.00000 0.00000 0.00000 - C 1.86239 2.58871 10.53663 -0.03140 -0.03606 -0.00718 462.75750 202.72005 362.26030 -0.00150 0.00000 0.00000 0.00000 - C 4.65775 2.59657 10.02891 0.02206 -0.01669 0.03819 -68.86560 76.74226 -408.92904 -0.02352 0.00000 0.00000 0.00000 - C 2.54425 3.78633 10.50136 0.03601 0.01714 -0.02398 16.43439 -61.14180 1091.21775 0.01005 0.00000 0.00000 0.00000 - C 3.96658 3.81975 10.23287 -0.02341 -0.02348 0.00345 662.48820 -393.48276 -740.13261 0.01131 0.00000 0.00000 0.00000 - C 2.42175 -0.09973 -0.31972 0.01174 -0.04446 -0.01644 -648.33781 -151.25440 -124.15650 0.00618 0.00000 0.00000 0.00000 - C 5.25584 -0.09258 -0.51515 0.03697 0.01983 0.02075 -401.39642 757.27460 -615.34209 0.00489 0.00000 0.00000 0.00000 - C 3.14092 1.08548 -0.44879 0.00813 0.04221 0.00229 81.14138 -76.34637 513.95902 -0.00003 0.00000 0.00000 0.00000 - C 4.56030 1.15327 -0.46191 -0.01189 -0.02961 -0.01442 -212.06461 -31.75793 -179.83714 0.00114 0.00000 0.00000 0.00000 - C 6.10475 0.09841 10.26407 -0.03516 -0.00342 -0.00655 739.48318 91.70620 37.86786 -0.01145 0.00000 0.00000 0.00000 - C 0.43322 0.12190 10.61260 -0.00572 0.01866 -0.01600 -102.32908 330.32698 538.55280 -0.01712 0.00000 0.00000 0.00000 - C 6.77529 1.33673 10.29713 0.03879 -0.01306 0.01920 -472.23695 76.39058 111.38361 0.01965 0.00000 0.00000 0.00000 - C -0.31868 1.38305 10.52151 0.01802 -0.03952 -0.00944 123.72132 -346.77356 -150.58921 -0.01343 0.00000 0.00000 0.00000 - C 2.47259 2.35147 -0.44522 -0.07201 -0.04420 0.01790 -502.99095 232.33784 -445.58591 -0.00429 0.00000 0.00000 0.00000 - C 5.25997 2.36243 -0.47123 -0.00742 0.02147 0.01278 660.03042 377.12953 71.64568 0.00271 0.00000 0.00000 0.00000 - C 3.10899 3.54288 -0.45771 0.05455 0.06598 0.00944 209.13534 460.76372 -558.32934 0.00077 0.00000 0.00000 0.00000 - C 4.58172 3.63661 -0.48722 -0.04540 -0.05899 -0.00440 -367.47973 160.80936 119.43665 -0.00400 0.00000 0.00000 0.00000 - C 6.11307 2.54433 10.27595 -0.04495 0.03691 -0.03308 239.83366 171.83241 837.77359 0.00355 0.00000 0.00000 0.00000 - C 0.41855 2.58282 10.51005 0.00770 0.00745 0.01279 964.93817 -835.99500 -543.05884 0.00717 0.00000 0.00000 0.00000 - C 6.81200 3.78695 10.33554 0.00782 0.00711 0.00844 -203.64665 728.37798 -117.29986 -0.00555 0.00000 0.00000 0.00000 - C -0.27342 3.81959 10.49712 -0.01414 -0.00250 0.00115 406.24793 75.83388 -166.73907 0.01199 0.00000 0.00000 0.00000 -32 -time= 483.000 (fs) Energy= -186.52120 (Hartree) Temperature= 304.166 (Given Temp.= 672.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.70126 -0.11810 -0.37563 -0.01777 -0.00010 -0.00040 -46.99326 59.09471 -212.70087 -0.00640 0.00000 0.00000 0.00000 - C 1.04514 -0.14922 -0.23747 -0.06338 0.01523 -0.00596 715.63135 -151.63015 815.13491 -0.00807 0.00000 0.00000 0.00000 - C 7.36432 1.13621 -0.34876 0.02635 -0.04211 0.00665 -345.98729 -134.71870 -212.08175 0.01288 0.00000 0.00000 0.00000 - C 0.28610 1.08707 -0.35750 0.00129 0.00572 0.02472 308.51197 -561.55145 -760.57443 -0.01520 0.00000 0.00000 0.00000 - C 1.88935 0.10513 10.52442 -0.05132 0.01006 0.01502 424.14965 511.66365 -646.73974 0.00171 0.00000 0.00000 0.00000 - C 4.63183 0.11345 10.21582 0.04923 0.01817 -0.01602 539.28404 -780.07322 677.46250 -0.00041 0.00000 0.00000 0.00000 - C 2.54153 1.34333 10.41806 0.02218 0.00802 -0.01650 -398.53157 616.37398 -152.20045 0.00619 0.00000 0.00000 0.00000 - C 3.93226 1.35015 10.08748 0.00944 0.00708 0.03165 -467.31132 -83.39572 -123.56589 -0.00420 0.00000 0.00000 0.00000 - C 6.63489 2.31661 -0.28413 0.04705 0.04681 -0.01551 -951.26135 451.17960 265.53180 0.00822 0.00000 0.00000 0.00000 - C 0.96413 2.33365 -0.28095 0.05828 -0.03070 -0.01159 -483.20447 -346.47945 17.71717 0.00471 0.00000 0.00000 0.00000 - C 7.40721 3.56635 -0.22397 -0.03582 -0.00743 -0.00657 -319.08163 -207.97784 282.32614 -0.01472 0.00000 0.00000 0.00000 - C 0.29015 3.52319 -0.14105 0.00912 0.04213 -0.01916 -375.82489 -929.05496 360.10798 0.01217 0.00000 0.00000 0.00000 - C 1.86577 2.58926 10.54000 -0.03288 -0.03360 -0.00747 338.09831 55.31275 336.99181 0.00362 0.00000 0.00000 0.00000 - C 4.65797 2.59665 10.02635 0.02377 -0.02216 0.03854 22.03613 8.28956 -255.43181 -0.02072 0.00000 0.00000 0.00000 - C 2.54592 3.78642 10.51141 0.03891 0.02114 -0.02831 166.50888 9.41157 1005.55361 0.00471 0.00000 0.00000 0.00000 - C 3.97232 3.81478 10.22552 -0.02974 -0.01986 0.00786 573.68286 -496.29815 -735.50510 0.01483 0.00000 0.00000 0.00000 - C 2.41567 -0.10311 -0.32167 0.02611 -0.03762 -0.01602 -607.90967 -338.23985 -194.27743 0.01080 0.00000 0.00000 0.00000 - C 5.25331 -0.08409 -0.52052 0.03589 0.00723 0.02200 -252.77598 849.65684 -537.07625 0.00466 0.00000 0.00000 0.00000 - C 3.14208 1.08646 -0.44349 0.00023 0.04202 0.00033 116.01344 98.33571 530.10454 -0.00164 0.00000 0.00000 0.00000 - C 4.55765 1.15172 -0.46433 -0.00774 -0.02066 -0.01381 -264.31335 -155.38144 -242.28853 0.00165 0.00000 0.00000 0.00000 - C 6.11077 0.09920 10.26418 -0.04227 -0.00149 -0.00609 602.80475 78.65484 11.02231 -0.00663 0.00000 0.00000 0.00000 - C 0.43195 0.12602 10.61739 -0.00149 0.01206 -0.01846 -127.47568 412.28414 478.90961 -0.01449 0.00000 0.00000 0.00000 - C 6.77212 1.33696 10.29906 0.04436 -0.00894 0.01956 -316.98244 23.02638 192.66600 0.01818 0.00000 0.00000 0.00000 - C -0.31667 1.37789 10.51959 0.01606 -0.03406 -0.00912 200.33029 -515.75255 -191.93414 -0.01204 0.00000 0.00000 0.00000 - C 2.46450 2.35198 -0.44899 -0.06144 -0.03892 0.01902 -809.19601 51.43724 -377.00444 -0.00845 0.00000 0.00000 0.00000 - C 5.26635 2.36715 -0.46998 -0.02499 0.01692 0.01142 637.74066 471.39199 125.66555 0.00388 0.00000 0.00000 0.00000 - C 3.11337 3.55029 -0.46297 0.04319 0.05173 0.01071 438.86322 741.36185 -526.38532 0.00050 0.00000 0.00000 0.00000 - C 4.57610 3.63578 -0.48619 -0.03626 -0.05028 -0.00566 -561.19801 -82.57300 102.60790 -0.00501 0.00000 0.00000 0.00000 - C 6.11363 2.54760 10.28306 -0.04579 0.03573 -0.03541 55.91655 327.66077 710.95353 0.00095 0.00000 0.00000 0.00000 - C 0.42865 2.57466 10.50508 -0.00264 0.01627 0.01390 1009.53152 -815.88805 -496.99909 0.00475 0.00000 0.00000 0.00000 - C 6.81027 3.79462 10.33470 0.01575 -0.00204 0.00973 -173.73820 767.46467 -83.77510 -0.00430 0.00000 0.00000 0.00000 - C -0.26990 3.82026 10.49548 -0.01357 -0.00642 0.00155 352.68150 66.41430 -164.21504 0.00785 0.00000 0.00000 0.00000 -32 -time= 484.000 (fs) Energy= -186.52060 (Hartree) Temperature= 305.409 (Given Temp.= 671.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.70005 -0.11750 -0.37781 -0.01890 0.00041 -0.00013 -121.85497 59.66323 -217.98252 -0.00406 0.00000 0.00000 0.00000 - C 1.04977 -0.15013 -0.22943 -0.07402 0.00911 -0.00829 463.25819 -90.62913 803.70420 -0.00812 0.00000 0.00000 0.00000 - C 7.36191 1.13308 -0.35064 0.02727 -0.03574 0.00669 -241.89432 -312.48618 -187.94153 0.00817 0.00000 0.00000 0.00000 - C 0.28929 1.08160 -0.36420 -0.00441 0.00642 0.02754 319.00768 -547.00570 -670.20657 -0.01595 0.00000 0.00000 0.00000 - C 1.89152 0.11075 10.51847 -0.05245 0.00514 0.01809 217.22626 562.09526 -594.91722 -0.00026 0.00000 0.00000 0.00000 - C 4.63937 0.10628 10.22204 0.04126 0.02559 -0.01868 753.43111 -717.24682 621.83187 -0.00388 0.00000 0.00000 0.00000 - C 2.53841 1.34993 10.41583 0.02769 0.00119 -0.01684 -312.70407 660.03447 -223.58077 0.01078 0.00000 0.00000 0.00000 - C 3.92790 1.34960 10.08754 0.01715 0.00319 0.03212 -435.70543 -55.23041 6.26773 -0.00913 0.00000 0.00000 0.00000 - C 6.62718 2.32314 -0.28208 0.06016 0.03687 -0.01514 -770.89586 653.79977 205.18451 0.01067 0.00000 0.00000 0.00000 - C 0.96165 2.32884 -0.28126 0.05837 -0.02957 -0.01261 -248.29032 -480.18621 -30.38746 0.00980 0.00000 0.00000 0.00000 - C 7.40247 3.56392 -0.22137 -0.03257 -0.00449 -0.00685 -473.71715 -242.37370 259.55308 -0.01442 0.00000 0.00000 0.00000 - C 0.28671 3.51550 -0.13819 0.00917 0.04785 -0.01875 -344.04891 -768.80247 286.13980 0.00866 0.00000 0.00000 0.00000 - C 1.86783 2.58842 10.54311 -0.03170 -0.02780 -0.00782 206.63623 -83.83115 311.35803 0.00867 0.00000 0.00000 0.00000 - C 4.65919 2.59581 10.02536 0.02374 -0.02654 0.03838 121.48472 -83.95426 -99.07635 -0.01692 0.00000 0.00000 0.00000 - C 2.54923 3.78740 10.52045 0.03804 0.02338 -0.03204 331.46781 97.70254 904.12362 -0.00111 0.00000 0.00000 0.00000 - C 3.97691 3.80891 10.21837 -0.03334 -0.01405 0.01187 459.20759 -587.30789 -715.02772 0.01793 0.00000 0.00000 0.00000 - C 2.41058 -0.10811 -0.32431 0.03875 -0.02785 -0.01537 -509.16239 -500.67590 -264.36265 0.01476 0.00000 0.00000 0.00000 - C 5.25224 -0.07515 -0.52506 0.03235 -0.00713 0.02291 -107.37705 893.88881 -454.34368 0.00383 0.00000 0.00000 0.00000 - C 3.14327 1.08921 -0.43808 -0.00876 0.03878 -0.00160 118.87859 275.14089 540.17533 -0.00283 0.00000 0.00000 0.00000 - C 4.55464 1.14928 -0.46737 -0.00271 -0.01037 -0.01282 -300.96345 -244.09023 -303.96715 0.00237 0.00000 0.00000 0.00000 - C 6.11514 0.09993 10.26403 -0.04647 0.00132 -0.00535 436.55815 73.76893 -14.25235 -0.00115 0.00000 0.00000 0.00000 - C 0.43059 0.13072 10.62148 0.00245 0.00400 -0.02067 -135.80925 469.39964 409.81462 -0.01111 0.00000 0.00000 0.00000 - C 6.77075 1.33682 10.30183 0.04683 -0.00342 0.01927 -137.30694 -13.84815 277.33018 0.01550 0.00000 0.00000 0.00000 - C -0.31397 1.37123 10.51726 0.01367 -0.02632 -0.00866 270.56665 -666.26670 -233.21150 -0.00998 0.00000 0.00000 0.00000 - C 2.45371 2.35088 -0.45203 -0.04713 -0.03023 0.01976 -1078.77596 -109.96570 -304.02496 -0.01267 0.00000 0.00000 0.00000 - C 5.27179 2.37264 -0.46822 -0.04130 0.01088 0.00972 544.11809 549.75247 175.27831 0.00505 0.00000 0.00000 0.00000 - C 3.11964 3.55998 -0.46788 0.02793 0.03308 0.01179 626.18459 969.30087 -490.55801 0.00033 0.00000 0.00000 0.00000 - C 4.56889 3.63285 -0.48538 -0.02419 -0.03814 -0.00676 -721.68664 -293.54307 80.61846 -0.00558 0.00000 0.00000 0.00000 - C 6.11229 2.55242 10.28881 -0.04287 0.03163 -0.03678 -134.05354 482.05736 575.03557 -0.00184 0.00000 0.00000 0.00000 - C 0.43880 2.56704 10.50060 -0.01357 0.02346 0.01479 1015.23982 -761.58846 -447.36454 0.00218 0.00000 0.00000 0.00000 - C 6.80916 3.80234 10.33425 0.02207 -0.01117 0.01059 -110.97540 771.68202 -44.67148 -0.00292 0.00000 0.00000 0.00000 - C -0.26688 3.82066 10.49388 -0.01259 -0.00959 0.00209 301.95617 40.74585 -160.53884 0.00323 0.00000 0.00000 0.00000 -32 -time= 485.000 (fs) Energy= -186.52096 (Hartree) Temperature= 317.582 (Given Temp.= 671.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69801 -0.11688 -0.38004 -0.01924 0.00071 0.00039 -203.23045 62.59055 -222.96183 -0.00128 0.00000 0.00000 0.00000 - C 1.05140 -0.15067 -0.22158 -0.07931 0.00282 -0.01071 163.48773 -54.39546 785.19655 -0.00809 0.00000 0.00000 0.00000 - C 7.36058 1.12840 -0.35227 0.02718 -0.02714 0.00671 -132.87288 -468.02115 -163.84537 0.00323 0.00000 0.00000 0.00000 - C 0.29236 1.07629 -0.36989 -0.00981 0.00665 0.03000 307.02407 -531.18400 -568.74610 -0.01565 0.00000 0.00000 0.00000 - C 1.89155 0.11670 10.51316 -0.05043 0.00021 0.02048 2.56544 594.90227 -531.42292 -0.00241 0.00000 0.00000 0.00000 - C 4.64878 0.10003 10.22760 0.03047 0.03030 -0.02101 940.93136 -624.82301 556.29201 -0.00724 0.00000 0.00000 0.00000 - C 2.53637 1.35672 10.41284 0.03116 -0.00645 -0.01657 -203.36856 678.31147 -298.47641 0.01518 0.00000 0.00000 0.00000 - C 3.92417 1.34917 10.08894 0.02516 -0.00067 0.03205 -372.86119 -42.99955 140.48896 -0.01353 0.00000 0.00000 0.00000 - C 6.62183 2.33135 -0.28062 0.06935 0.02477 -0.01487 -535.17114 820.98094 146.01109 0.01232 0.00000 0.00000 0.00000 - C 0.96155 2.32271 -0.28209 0.05487 -0.02530 -0.01293 -9.51125 -613.33132 -83.70814 0.01427 0.00000 0.00000 0.00000 - C 7.39628 3.56126 -0.21901 -0.02666 -0.00078 -0.00708 -619.27026 -265.98822 236.09552 -0.01329 0.00000 0.00000 0.00000 - C 0.28358 3.50965 -0.13606 0.00864 0.05011 -0.01844 -312.65957 -584.43086 213.53907 0.00426 0.00000 0.00000 0.00000 - C 1.86862 2.58641 10.54596 -0.02792 -0.01917 -0.00824 78.40590 -201.61866 284.90283 0.01335 0.00000 0.00000 0.00000 - C 4.66142 2.59384 10.02595 0.02189 -0.02938 0.03774 223.10338 -196.47415 59.15001 -0.01230 0.00000 0.00000 0.00000 - C 2.55420 3.78937 10.52834 0.03365 0.02365 -0.03508 497.03829 197.31352 788.45606 -0.00712 0.00000 0.00000 0.00000 - C 3.98020 3.80233 10.21157 -0.03409 -0.00648 0.01552 329.22523 -657.81255 -679.89743 0.02028 0.00000 0.00000 0.00000 - C 2.40700 -0.11438 -0.32765 0.04758 -0.01588 -0.01427 -357.59122 -627.03197 -333.91856 0.01765 0.00000 0.00000 0.00000 - C 5.25249 -0.06633 -0.52874 0.02695 -0.02166 0.02341 25.55741 882.11654 -367.89367 0.00251 0.00000 0.00000 0.00000 - C 3.14412 1.09364 -0.43264 -0.01782 0.03305 -0.00360 84.71017 442.66117 544.30534 -0.00368 0.00000 0.00000 0.00000 - C 4.55146 1.14635 -0.47101 0.00255 0.00043 -0.01149 -318.32827 -292.29705 -363.67212 0.00321 0.00000 0.00000 0.00000 - C 6.11765 0.10074 10.26366 -0.04716 0.00471 -0.00427 251.30552 80.76584 -36.94413 0.00466 0.00000 0.00000 0.00000 - C 0.42931 0.13567 10.62480 0.00614 -0.00528 -0.02253 -128.30623 495.56188 331.70750 -0.00715 0.00000 0.00000 0.00000 - C 6.77130 1.33654 10.30546 0.04612 0.00286 0.01838 55.49533 -28.38941 363.33470 0.01175 0.00000 0.00000 0.00000 - C -0.31064 1.36333 10.51451 0.01079 -0.01655 -0.00813 333.10383 -789.59668 -274.14315 -0.00734 0.00000 0.00000 0.00000 - C 2.44074 2.34850 -0.45431 -0.03018 -0.02000 0.02012 -1297.30588 -238.41206 -227.66602 -0.01645 0.00000 0.00000 0.00000 - C 5.27562 2.37871 -0.46603 -0.05421 0.00386 0.00795 382.60412 606.26731 219.35780 0.00589 0.00000 0.00000 0.00000 - C 3.12719 3.57125 -0.47239 0.01006 0.01241 0.01264 755.44690 1126.97430 -451.24468 0.00061 0.00000 0.00000 0.00000 - C 4.56051 3.62826 -0.48484 -0.01004 -0.02408 -0.00766 -837.23263 -458.71021 53.94851 -0.00552 0.00000 0.00000 0.00000 - C 6.10913 2.55866 10.29314 -0.03632 0.02495 -0.03714 -315.77534 623.86341 432.94461 -0.00458 0.00000 0.00000 0.00000 - C 0.44859 2.56025 10.49666 -0.02456 0.02880 0.01543 979.04052 -678.91994 -394.67349 -0.00036 0.00000 0.00000 0.00000 - C 6.80895 3.80975 10.33424 0.02636 -0.01961 0.01098 -21.03248 740.58399 -1.39413 -0.00157 0.00000 0.00000 0.00000 - C -0.26432 3.82068 10.49232 -0.01133 -0.01188 0.00273 255.47216 1.54308 -155.12243 -0.00163 0.00000 0.00000 0.00000 -32 -time= 486.000 (fs) Energy= -186.52150 (Hartree) Temperature= 336.413 (Given Temp.= 671.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69513 -0.11621 -0.38230 -0.01873 0.00068 0.00106 -288.48464 67.05696 -226.65756 0.00165 0.00000 0.00000 0.00000 - C 1.04976 -0.15111 -0.21399 -0.07830 -0.00341 -0.01336 -164.42027 -43.89696 758.85285 -0.00810 0.00000 0.00000 0.00000 - C 7.36035 1.12248 -0.35367 0.02631 -0.01704 0.00672 -22.27645 -592.59776 -139.69534 -0.00160 0.00000 0.00000 0.00000 - C 0.29510 1.07113 -0.37445 -0.01467 0.00653 0.03198 273.26638 -515.92128 -456.74114 -0.01426 0.00000 0.00000 0.00000 - C 1.88946 0.12279 10.50857 -0.04538 -0.00440 0.02213 -208.30864 609.81481 -458.36837 -0.00463 0.00000 0.00000 0.00000 - C 4.65968 0.09490 10.23241 0.01717 0.03231 -0.02298 1090.61534 -512.80107 481.47484 -0.01011 0.00000 0.00000 0.00000 - C 2.53559 1.36339 10.40909 0.03246 -0.01447 -0.01560 -77.77560 667.32481 -374.89160 0.01910 0.00000 0.00000 0.00000 - C 3.92141 1.34870 10.09172 0.03295 -0.00437 0.03142 -276.40523 -46.82176 277.81203 -0.01720 0.00000 0.00000 0.00000 - C 6.61925 2.34079 -0.27975 0.07278 0.01098 -0.01497 -257.65370 943.99480 87.17257 0.01304 0.00000 0.00000 0.00000 - C 0.96375 2.31537 -0.28349 0.04756 -0.01813 -0.01251 219.82154 -733.63240 -139.84921 0.01785 0.00000 0.00000 0.00000 - C 7.38882 3.55851 -0.21689 -0.01831 0.00390 -0.00730 -745.40269 -275.52733 211.96805 -0.01120 0.00000 0.00000 0.00000 - C 0.28074 3.50577 -0.13464 0.00779 0.04902 -0.01833 -283.88026 -388.59521 141.35537 -0.00079 0.00000 0.00000 0.00000 - C 1.86825 2.58354 10.54853 -0.02184 -0.00854 -0.00873 -36.53994 -286.55530 257.07720 0.01739 0.00000 0.00000 0.00000 - C 4.66462 2.59060 10.02814 0.01814 -0.03028 0.03662 319.97405 -324.00467 218.34583 -0.00709 0.00000 0.00000 0.00000 - C 2.56070 3.79238 10.53494 0.02617 0.02208 -0.03742 649.55870 300.90598 660.25178 -0.01295 0.00000 0.00000 0.00000 - C 3.98215 3.79533 10.20526 -0.03201 0.00216 0.01865 194.41507 -700.43537 -631.10107 0.02162 0.00000 0.00000 0.00000 - C 2.40533 -0.12147 -0.33167 0.05097 -0.00246 -0.01248 -166.95312 -708.25570 -401.54877 0.01918 0.00000 0.00000 0.00000 - C 5.25388 -0.05820 -0.53153 0.02021 -0.03480 0.02347 138.94009 812.32889 -278.69755 0.00082 0.00000 0.00000 0.00000 - C 3.14424 1.09955 -0.42722 -0.02581 0.02531 -0.00566 12.17507 591.35467 542.03527 -0.00428 0.00000 0.00000 0.00000 - C 4.54831 1.14338 -0.47521 0.00731 0.01080 -0.00982 -315.16513 -297.41419 -420.37971 0.00404 0.00000 0.00000 0.00000 - C 6.11825 0.10177 10.26311 -0.04395 0.00825 -0.00290 59.97132 102.37196 -55.75594 0.01046 0.00000 0.00000 0.00000 - C 0.42825 0.14053 10.62725 0.00947 -0.01537 -0.02398 -105.64801 485.18845 245.21588 -0.00286 0.00000 0.00000 0.00000 - C 6.77380 1.33637 10.30995 0.04246 0.00907 0.01684 249.75748 -17.10051 448.75346 0.00715 0.00000 0.00000 0.00000 - C -0.30677 1.35456 10.51137 0.00745 -0.00515 -0.00749 386.11335 -877.46602 -314.68905 -0.00429 0.00000 0.00000 0.00000 - C 2.42620 2.34522 -0.45580 -0.01160 -0.00980 0.02002 -1454.14302 -327.71879 -148.93344 -0.01933 0.00000 0.00000 0.00000 - C 5.27727 2.38507 -0.46345 -0.06183 -0.00380 0.00630 164.86586 636.71066 257.74326 0.00611 0.00000 0.00000 0.00000 - C 3.13534 3.58331 -0.47648 -0.00891 -0.00825 0.01319 815.40444 1205.48234 -409.08244 0.00157 0.00000 0.00000 0.00000 - C 4.55152 3.62256 -0.48461 0.00529 -0.00956 -0.00830 -898.98066 -570.26005 23.09273 -0.00470 0.00000 0.00000 0.00000 - C 6.10438 2.56609 10.29602 -0.02649 0.01636 -0.03642 -475.13254 742.97763 287.74355 -0.00701 0.00000 0.00000 0.00000 - C 0.45759 2.55451 10.49326 -0.03502 0.03230 0.01587 899.43075 -574.44874 -339.49961 -0.00269 0.00000 0.00000 0.00000 - C 6.80983 3.81651 10.33468 0.02821 -0.02663 0.01085 88.74853 676.04699 44.42917 -0.00045 0.00000 0.00000 0.00000 - C -0.26218 3.82020 10.49085 -0.00987 -0.01330 0.00344 214.11193 -48.10585 -147.43305 -0.00644 0.00000 0.00000 0.00000 -32 -time= 487.000 (fs) Energy= -186.52146 (Hartree) Temperature= 357.073 (Given Temp.= 670.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.69138 -0.11549 -0.38459 -0.01725 0.00028 0.00196 -374.73114 71.71315 -228.35000 0.00448 0.00000 0.00000 0.00000 - C 1.04479 -0.15170 -0.20676 -0.07096 -0.00936 -0.01623 -496.92296 -59.36049 723.23250 -0.00820 0.00000 0.00000 0.00000 - C 7.36123 1.11568 -0.35482 0.02477 -0.00616 0.00669 87.38588 -679.92843 -115.33583 -0.00609 0.00000 0.00000 0.00000 - C 0.29729 1.06610 -0.37780 -0.01893 0.00631 0.03347 219.13672 -502.44755 -335.05860 -0.01189 0.00000 0.00000 0.00000 - C 1.88542 0.12887 10.50479 -0.03760 -0.00844 0.02298 -404.03472 607.79149 -378.02002 -0.00678 0.00000 0.00000 0.00000 - C 4.67160 0.09099 10.23639 0.00194 0.03194 -0.02455 1191.91683 -391.19896 398.10744 -0.01216 0.00000 0.00000 0.00000 - C 2.53616 1.36964 10.40459 0.03147 -0.02219 -0.01403 56.14245 624.63635 -450.39236 0.02226 0.00000 0.00000 0.00000 - C 3.91995 1.34804 10.09589 0.04013 -0.00780 0.03030 -145.75367 -66.39330 416.89564 -0.01999 0.00000 0.00000 0.00000 - C 6.61965 2.35095 -0.27948 0.06936 -0.00394 -0.01548 40.36031 1015.37766 26.76480 0.01277 0.00000 0.00000 0.00000 - C 0.96800 2.30708 -0.28545 0.03638 -0.00873 -0.01132 425.01979 -829.33139 -196.05394 0.02040 0.00000 0.00000 0.00000 - C 7.38040 3.55584 -0.21502 -0.00797 0.00955 -0.00745 -842.18339 -266.60690 187.05186 -0.00810 0.00000 0.00000 0.00000 - C 0.27815 3.50383 -0.13396 0.00680 0.04497 -0.01830 -258.86817 -193.62918 68.30499 -0.00616 0.00000 0.00000 0.00000 - C 1.86696 2.58024 10.55081 -0.01399 0.00287 -0.00929 -129.03857 -330.06787 227.37600 0.02054 0.00000 0.00000 0.00000 - C 4.66866 2.58601 10.03191 0.01250 -0.02897 0.03507 404.58988 -459.60483 377.62633 -0.00162 0.00000 0.00000 0.00000 - C 2.56846 3.79639 10.54015 0.01624 0.01896 -0.03897 776.70775 401.50068 521.18959 -0.01823 0.00000 0.00000 0.00000 - C 3.98280 3.78822 10.19956 -0.02733 0.01096 0.02121 65.50513 -710.22210 -569.96982 0.02173 0.00000 0.00000 0.00000 - C 2.40575 -0.12884 -0.33631 0.04817 0.01166 -0.00995 42.11675 -737.60804 -464.70561 0.01922 0.00000 0.00000 0.00000 - C 5.25615 -0.05132 -0.53341 0.01248 -0.04536 0.02310 227.37233 688.37800 -187.88771 -0.00109 0.00000 0.00000 0.00000 - C 3.14329 1.10669 -0.42189 -0.03165 0.01613 -0.00785 -95.64395 713.32618 532.85516 -0.00474 0.00000 0.00000 0.00000 - C 4.54538 1.14078 -0.47994 0.01093 0.01996 -0.00782 -293.02101 -260.14892 -472.86812 0.00466 0.00000 0.00000 0.00000 - C 6.11703 0.10316 10.26241 -0.03661 0.01148 -0.00121 -122.57408 139.69977 -69.42936 0.01591 0.00000 0.00000 0.00000 - C 0.42756 0.14486 10.62877 0.01234 -0.02562 -0.02498 -68.80415 433.83093 151.30782 0.00150 0.00000 0.00000 0.00000 - C 6.77814 1.33657 10.31526 0.03624 0.01448 0.01469 434.39715 20.45029 531.33358 0.00202 0.00000 0.00000 0.00000 - C -0.30250 1.34533 10.50782 0.00375 0.00727 -0.00676 427.71149 -922.65637 -354.57587 -0.00106 0.00000 0.00000 0.00000 - C 2.41078 2.34145 -0.45649 0.00772 -0.00052 0.01944 -1541.86523 -377.60127 -69.11134 -0.02098 0.00000 0.00000 0.00000 - C 5.27637 2.39145 -0.46054 -0.06302 -0.01173 0.00492 -89.76276 637.93009 291.04074 0.00557 0.00000 0.00000 0.00000 - C 3.14335 3.59534 -0.48013 -0.02748 -0.02736 0.01341 800.01251 1203.34498 -364.86875 0.00323 0.00000 0.00000 0.00000 - C 4.54251 3.61630 -0.48472 0.02070 0.00429 -0.00860 -901.00959 -625.67212 -11.10583 -0.00308 0.00000 0.00000 0.00000 - C 6.09839 2.57441 10.29745 -0.01389 0.00664 -0.03468 -598.91439 831.51843 142.81612 -0.00889 0.00000 0.00000 0.00000 - C 0.46535 2.54996 10.49044 -0.04431 0.03400 0.01606 776.87782 -454.56146 -282.19106 -0.00464 0.00000 0.00000 0.00000 - C 6.81193 3.82233 10.33559 0.02743 -0.03167 0.01023 209.36707 582.65619 91.04112 0.00026 0.00000 0.00000 0.00000 - C -0.26040 3.81915 10.48948 -0.00840 -0.01391 0.00422 178.50791 -105.11502 -137.01947 -0.01087 0.00000 0.00000 0.00000 -32 -time= 488.000 (fs) Energy= -186.52015 (Hartree) Temperature= 374.759 (Given Temp.= 670.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.68680 -0.11474 -0.38686 -0.01469 -0.00039 0.00302 -458.34710 75.04751 -227.02813 0.00702 0.00000 0.00000 0.00000 - C 1.03669 -0.15271 -0.19999 -0.05810 -0.01473 -0.01930 -809.63047 -100.40053 676.80353 -0.00829 0.00000 0.00000 0.00000 - C 7.36317 1.10842 -0.35573 0.02253 0.00484 0.00655 193.97168 -726.19643 -90.76911 -0.01008 0.00000 0.00000 0.00000 - C 0.29875 1.06119 -0.37985 -0.02229 0.00614 0.03440 146.26880 -491.04440 -204.69913 -0.00873 0.00000 0.00000 0.00000 - C 1.87968 0.13478 10.50186 -0.02746 -0.01186 0.02300 -573.94162 590.59849 -292.94425 -0.00867 0.00000 0.00000 0.00000 - C 4.68396 0.08830 10.23946 -0.01455 0.02970 -0.02568 1235.81560 -268.89106 306.99165 -0.01313 0.00000 0.00000 0.00000 - C 2.53805 1.37514 10.39936 0.02834 -0.02888 -0.01184 189.89955 550.26859 -522.82253 0.02442 0.00000 0.00000 0.00000 - C 3.92013 1.34703 10.10146 0.04611 -0.01087 0.02875 18.29769 -101.09788 556.53901 -0.02182 0.00000 0.00000 0.00000 - C 6.62298 2.36124 -0.27985 0.05919 -0.01955 -0.01638 332.66670 1029.30074 -37.43260 0.01159 0.00000 0.00000 0.00000 - C 0.97390 2.29817 -0.28795 0.02164 0.00202 -0.00944 590.47218 -890.85564 -249.45902 0.02180 0.00000 0.00000 0.00000 - C 7.37139 3.55350 -0.21341 0.00374 0.01617 -0.00758 -900.88742 -234.52648 161.34372 -0.00405 0.00000 0.00000 0.00000 - C 0.27577 3.50372 -0.13402 0.00572 0.03859 -0.01827 -238.10854 -10.72744 -6.47327 -0.01152 0.00000 0.00000 0.00000 - C 1.86505 2.57696 10.55276 -0.00508 0.01383 -0.01000 -191.62052 -327.91550 195.15636 0.02260 0.00000 0.00000 0.00000 - C 4.67336 2.58006 10.03727 0.00515 -0.02532 0.03310 469.18219 -594.97352 536.07880 0.00375 0.00000 0.00000 0.00000 - C 2.57714 3.80133 10.54388 0.00455 0.01475 -0.03969 868.17100 493.13456 373.25438 -0.02260 0.00000 0.00000 0.00000 - C 3.98233 3.78137 10.19458 -0.02042 0.01910 0.02313 -47.19711 -685.53494 -498.10664 0.02060 0.00000 0.00000 0.00000 - C 2.40821 -0.13595 -0.34152 0.03957 0.02572 -0.00669 245.53019 -710.81952 -520.44509 0.01785 0.00000 0.00000 0.00000 - C 5.25902 -0.04613 -0.53437 0.00405 -0.05257 0.02226 286.59385 518.66627 -96.62778 -0.00308 0.00000 0.00000 0.00000 - C 3.14097 1.11471 -0.41673 -0.03450 0.00595 -0.01014 -231.34995 802.42163 515.86043 -0.00514 0.00000 0.00000 0.00000 - C 4.54282 1.13894 -0.48514 0.01292 0.02720 -0.00557 -255.94327 -184.17996 -519.93041 0.00483 0.00000 0.00000 0.00000 - C 6.11423 0.10508 10.26165 -0.02518 0.01392 0.00076 -279.88408 192.08043 -76.64813 0.02066 0.00000 0.00000 0.00000 - C 0.42737 0.14826 10.62928 0.01455 -0.03533 -0.02550 -19.06033 339.31939 50.98016 0.00564 0.00000 0.00000 0.00000 - C 6.78414 1.33739 10.32135 0.02792 0.01853 0.01196 599.54199 81.81511 608.89295 -0.00328 0.00000 0.00000 0.00000 - C -0.29793 1.33613 10.50388 -0.00016 0.01992 -0.00592 456.26897 -919.84952 -393.62430 0.00213 0.00000 0.00000 0.00000 - C 2.39522 2.33753 -0.45639 0.02721 0.00751 0.01841 -1555.75027 -391.10465 10.37947 -0.02117 0.00000 0.00000 0.00000 - C 5.27280 2.39753 -0.45734 -0.05756 -0.01961 0.00386 -356.91053 607.84327 320.38899 0.00434 0.00000 0.00000 0.00000 - C 3.15043 3.60659 -0.48333 -0.04413 -0.04399 0.01328 708.68869 1124.62104 -319.55848 0.00538 0.00000 0.00000 0.00000 - C 4.53410 3.61004 -0.48520 0.03488 0.01675 -0.00858 -841.17180 -626.43466 -47.56018 -0.00076 0.00000 0.00000 0.00000 - C 6.09164 2.58325 10.29746 0.00080 -0.00343 -0.03193 -675.18354 884.33990 1.51272 -0.01002 0.00000 0.00000 0.00000 - C 0.47150 2.54671 10.48821 -0.05175 0.03408 0.01606 614.23033 -325.51945 -223.29339 -0.00611 0.00000 0.00000 0.00000 - C 6.81524 3.82701 10.33696 0.02399 -0.03428 0.00909 330.76124 467.25489 136.67893 0.00046 0.00000 0.00000 0.00000 - C -0.25891 3.81748 10.48825 -0.00696 -0.01381 0.00501 148.62588 -166.64025 -123.43865 -0.01464 0.00000 0.00000 0.00000 -32 -time= 489.000 (fs) Energy= -186.51718 (Hartree) Temperature= 385.521 (Given Temp.= 670.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.68145 -0.11398 -0.38907 -0.01100 -0.00120 0.00428 -535.20647 75.85200 -221.81730 0.00917 0.00000 0.00000 0.00000 - C 1.02589 -0.15436 -0.19381 -0.04125 -0.01916 -0.02244 -1080.50048 -165.63054 617.97600 -0.00820 0.00000 0.00000 0.00000 - C 7.36612 1.10112 -0.35639 0.01940 0.01528 0.00635 295.04686 -729.80319 -66.24545 -0.01350 0.00000 0.00000 0.00000 - C 0.29933 1.05638 -0.38052 -0.02469 0.00638 0.03477 57.39305 -481.44082 -66.87214 -0.00506 0.00000 0.00000 0.00000 - C 1.87260 0.14038 10.49980 -0.01542 -0.01463 0.02222 -708.24694 560.21098 -205.93959 -0.01013 0.00000 0.00000 0.00000 - C 4.69611 0.08677 10.24156 -0.03127 0.02615 -0.02633 1215.40149 -152.96355 209.16318 -0.01291 0.00000 0.00000 0.00000 - C 2.54121 1.37961 10.39346 0.02329 -0.03388 -0.00907 315.26117 447.02602 -589.85235 0.02539 0.00000 0.00000 0.00000 - C 3.92226 1.34553 10.10841 0.05030 -0.01357 0.02683 212.68104 -150.11114 695.67661 -0.02261 0.00000 0.00000 0.00000 - C 6.62890 2.37105 -0.28093 0.04356 -0.03529 -0.01743 592.38447 981.04558 -107.50514 0.00965 0.00000 0.00000 0.00000 - C 0.98091 2.28906 -0.29092 0.00396 0.01302 -0.00696 700.88699 -911.75334 -297.36776 0.02205 0.00000 0.00000 0.00000 - C 7.36224 3.55175 -0.21206 0.01601 0.02337 -0.00771 -914.87750 -174.30422 134.76930 0.00072 0.00000 0.00000 0.00000 - C 0.27355 3.50524 -0.13486 0.00460 0.03055 -0.01817 -221.91480 151.10752 -83.48044 -0.01655 0.00000 0.00000 0.00000 - C 1.86285 2.57416 10.55435 0.00412 0.02323 -0.01091 -219.26718 -280.60621 159.54937 0.02338 0.00000 0.00000 0.00000 - C 4.67842 2.57285 10.04420 -0.00339 -0.01940 0.03071 506.27940 -720.98986 692.84304 0.00865 0.00000 0.00000 0.00000 - C 2.58630 3.80704 10.54607 -0.00811 0.00982 -0.03956 915.89921 571.36371 218.74670 -0.02575 0.00000 0.00000 0.00000 - C 3.98099 3.77509 10.19040 -0.01191 0.02580 0.02438 -134.56408 -627.88705 -417.31743 0.01830 0.00000 0.00000 0.00000 - C 2.41241 -0.14221 -0.34717 0.02649 0.03891 -0.00289 419.91102 -626.15053 -565.72006 0.01534 0.00000 0.00000 0.00000 - C 5.26215 -0.04298 -0.53444 -0.00494 -0.05607 0.02101 313.05543 314.80328 -6.28929 -0.00497 0.00000 0.00000 0.00000 - C 3.13713 1.12325 -0.41183 -0.03389 -0.00473 -0.01251 -383.97674 853.86691 490.23825 -0.00557 0.00000 0.00000 0.00000 - C 4.54072 1.13818 -0.49074 0.01313 0.03202 -0.00303 -210.05999 -75.95164 -560.50831 0.00430 0.00000 0.00000 0.00000 - C 6.11028 0.10765 10.26089 -0.01028 0.01527 0.00296 -394.92557 256.88173 -75.99990 0.02441 0.00000 0.00000 0.00000 - C 0.42779 0.15028 10.62873 0.01573 -0.04353 -0.02556 41.44841 202.00248 -54.54013 0.00928 0.00000 0.00000 0.00000 - C 6.79150 1.33901 10.32815 0.01804 0.02087 0.00870 736.63124 162.35788 679.19178 -0.00832 0.00000 0.00000 0.00000 - C -0.29323 1.32747 10.49957 -0.00390 0.03182 -0.00489 470.65112 -866.47593 -431.51159 0.00501 0.00000 0.00000 0.00000 - C 2.38029 2.33381 -0.45551 0.04612 0.01433 0.01694 -1492.69639 -372.46321 88.05728 -0.01974 0.00000 0.00000 0.00000 - C 5.26669 2.40299 -0.45387 -0.04638 -0.02712 0.00296 -610.59332 545.46589 347.16101 0.00271 0.00000 0.00000 0.00000 - C 3.15590 3.61636 -0.48607 -0.05741 -0.05753 0.01287 546.57165 976.82202 -274.30294 0.00763 0.00000 0.00000 0.00000 - C 4.52688 3.60427 -0.48605 0.04639 0.02728 -0.00823 -722.32218 -576.68176 -85.19137 0.00202 0.00000 0.00000 0.00000 - C 6.08469 2.59224 10.29614 0.01674 -0.01320 -0.02824 -694.08147 899.04164 -132.64743 -0.01031 0.00000 0.00000 0.00000 - C 0.47567 2.54478 10.48657 -0.05655 0.03269 0.01587 416.99295 -193.01346 -163.16482 -0.00702 0.00000 0.00000 0.00000 - C 6.81966 3.83039 10.33875 0.01816 -0.03436 0.00746 442.47724 338.56670 179.35730 0.00011 0.00000 0.00000 0.00000 - C -0.25767 3.81518 10.48718 -0.00566 -0.01308 0.00576 124.26038 -230.18789 -106.45638 -0.01746 0.00000 0.00000 0.00000 -32 -time= 490.000 (fs) Energy= -186.51272 (Hartree) Temperature= 387.950 (Given Temp.= 669.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.67544 -0.11324 -0.39119 -0.00613 -0.00193 0.00564 -600.66413 73.51134 -211.77905 0.01088 0.00000 0.00000 0.00000 - C 1.01296 -0.15688 -0.18835 -0.02217 -0.02204 -0.02546 -1292.82305 -252.18585 545.67257 -0.00779 0.00000 0.00000 0.00000 - C 7.36999 1.09420 -0.35681 0.01522 0.02465 0.00608 387.27780 -691.65510 -41.89076 -0.01630 0.00000 0.00000 0.00000 - C 0.29888 1.05166 -0.37975 -0.02583 0.00717 0.03455 -44.46297 -471.83622 77.03107 -0.00115 0.00000 0.00000 0.00000 - C 1.86462 0.14557 10.49860 -0.00206 -0.01682 0.02061 -798.52654 518.68689 -119.83403 -0.01096 0.00000 0.00000 0.00000 - C 4.70739 0.08629 10.24261 -0.04707 0.02174 -0.02645 1127.31924 -48.40118 105.81614 -0.01157 0.00000 0.00000 0.00000 - C 2.54545 1.38281 10.38697 0.01680 -0.03666 -0.00581 424.57013 320.45433 -649.15504 0.02506 0.00000 0.00000 0.00000 - C 3.92658 1.34340 10.11675 0.05209 -0.01582 0.02463 431.98961 -212.59799 833.48350 -0.02230 0.00000 0.00000 0.00000 - C 6.63687 2.37973 -0.28278 0.02466 -0.05024 -0.01844 796.91956 867.65351 -184.70642 0.00713 0.00000 0.00000 0.00000 - C 0.98834 2.28016 -0.29429 -0.01553 0.02329 -0.00411 742.67364 -889.63201 -337.33742 0.02114 0.00000 0.00000 0.00000 - C 7.35344 3.55093 -0.21099 0.02786 0.03046 -0.00784 -880.25426 -82.19582 107.12328 0.00580 0.00000 0.00000 0.00000 - C 0.27145 3.50809 -0.13649 0.00331 0.02144 -0.01796 -210.49423 285.07971 -162.96759 -0.02089 0.00000 0.00000 0.00000 - C 1.86076 2.57223 10.55555 0.01277 0.03021 -0.01208 -209.76174 -192.89509 119.35115 0.02276 0.00000 0.00000 0.00000 - C 4.68352 2.56456 10.05267 -0.01235 -0.01150 0.02794 510.15588 -828.47401 846.87280 0.01276 0.00000 0.00000 0.00000 - C 2.59545 3.81337 10.54667 -0.02093 0.00455 -0.03863 914.57475 633.16328 60.08997 -0.02749 0.00000 0.00000 0.00000 - C 3.97909 3.76967 10.18711 -0.00251 0.03067 0.02501 -189.51858 -541.79682 -329.69051 0.01504 0.00000 0.00000 0.00000 - C 2.41787 -0.14706 -0.35316 0.01070 0.05022 0.00122 546.43211 -484.81924 -598.15651 0.01208 0.00000 0.00000 0.00000 - C 5.26519 -0.04208 -0.53362 -0.01421 -0.05582 0.01930 303.48803 90.09253 81.88081 -0.00659 0.00000 0.00000 0.00000 - C 3.13173 1.13189 -0.40728 -0.02969 -0.01546 -0.01496 -540.34097 864.53428 455.13163 -0.00602 0.00000 0.00000 0.00000 - C 4.53909 1.13874 -0.49668 0.01151 0.03396 -0.00021 -162.30929 56.06949 -593.36366 0.00287 0.00000 0.00000 0.00000 - C 6.10576 0.11096 10.26022 0.00697 0.01537 0.00531 -452.34702 330.33260 -66.27813 0.02689 0.00000 0.00000 0.00000 - C 0.42888 0.15054 10.62709 0.01548 -0.04926 -0.02521 109.13726 26.05333 -164.09486 0.01215 0.00000 0.00000 0.00000 - C 6.79989 1.34157 10.33555 0.00730 0.02147 0.00501 838.94547 255.98524 740.10504 -0.01272 0.00000 0.00000 0.00000 - C -0.28852 1.31983 10.49489 -0.00707 0.04194 -0.00362 471.08597 -763.58847 -467.55498 0.00734 0.00000 0.00000 0.00000 - C 2.36677 2.33055 -0.45388 0.06366 0.02020 0.01512 -1352.04866 -325.51650 162.49097 -0.01669 0.00000 0.00000 0.00000 - C 5.25842 2.40750 -0.45015 -0.03096 -0.03381 0.00208 -827.64465 450.88186 372.03410 0.00111 0.00000 0.00000 0.00000 - C 3.15914 3.62405 -0.48837 -0.06604 -0.06769 0.01225 324.52144 769.66768 -229.99242 0.00949 0.00000 0.00000 0.00000 - C 4.52135 3.59944 -0.48728 0.05379 0.03564 -0.00760 -552.97497 -482.52643 -122.89719 0.00492 0.00000 0.00000 0.00000 - C 6.07821 2.60100 10.29357 0.03286 -0.02203 -0.02381 -648.47929 875.69391 -256.27147 -0.00979 0.00000 0.00000 0.00000 - C 0.47761 2.54415 10.48555 -0.05815 0.03002 0.01554 193.93465 -62.33029 -102.21452 -0.00733 0.00000 0.00000 0.00000 - C 6.82501 3.83245 10.34093 0.01032 -0.03206 0.00542 534.75441 206.07820 217.15224 -0.00073 0.00000 0.00000 0.00000 - C -0.25662 3.81224 10.48632 -0.00458 -0.01181 0.00642 104.87038 -293.48715 -86.05068 -0.01912 0.00000 0.00000 0.00000 -32 -time= 491.000 (fs) Energy= -186.50759 (Hartree) Temperature= 384.770 (Given Temp.= 669.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.66894 -0.11256 -0.39315 -0.00026 -0.00238 0.00713 -649.70770 68.20200 -196.18358 0.01220 0.00000 0.00000 0.00000 - C 0.99860 -0.16043 -0.18376 -0.00242 -0.02281 -0.02816 -1436.24167 -354.82351 459.48333 -0.00696 0.00000 0.00000 0.00000 - C 7.37465 1.08806 -0.35699 0.00969 0.03248 0.00572 466.37681 -614.48740 -17.88135 -0.01838 0.00000 0.00000 0.00000 - C 0.29733 1.04706 -0.37749 -0.02551 0.00856 0.03375 -155.03546 -459.84406 225.62267 0.00278 0.00000 0.00000 0.00000 - C 1.85624 0.15024 10.49823 0.01201 -0.01850 0.01830 -838.08736 467.82441 -37.59036 -0.01094 0.00000 0.00000 0.00000 - C 4.71711 0.08670 10.24260 -0.06041 0.01683 -0.02598 972.53316 41.35656 -1.55249 -0.00933 0.00000 0.00000 0.00000 - C 2.55057 1.38460 10.37998 0.00941 -0.03695 -0.00210 511.76436 178.32366 -698.70186 0.02340 0.00000 0.00000 0.00000 - C 3.93326 1.34052 10.12644 0.05085 -0.01752 0.02226 668.21639 -287.51101 969.52466 -0.02081 0.00000 0.00000 0.00000 - C 6.64619 2.38662 -0.28547 0.00497 -0.06319 -0.01901 931.63924 689.45804 -269.53857 0.00417 0.00000 0.00000 0.00000 - C 0.99540 2.27190 -0.29797 -0.03508 0.03211 -0.00112 705.94275 -825.87773 -367.70341 0.01908 0.00000 0.00000 0.00000 - C 7.34547 3.55136 -0.21021 0.03813 0.03625 -0.00808 -796.86904 42.98836 78.21251 0.01070 0.00000 0.00000 0.00000 - C 0.26940 3.51195 -0.13894 0.00182 0.01164 -0.01758 -204.67570 386.47029 -244.94277 -0.02417 0.00000 0.00000 0.00000 - C 1.85912 2.57150 10.55628 0.02010 0.03431 -0.01352 -164.04435 -73.02292 73.04412 0.02073 0.00000 0.00000 0.00000 - C 4.68830 2.55547 10.06264 -0.02062 -0.00199 0.02497 477.83723 -908.94820 997.38059 0.01583 0.00000 0.00000 0.00000 - C 2.60407 3.82014 10.54567 -0.03315 -0.00079 -0.03695 861.69506 676.82566 -100.37442 -0.02771 0.00000 0.00000 0.00000 - C 3.97702 3.76534 10.18474 0.00699 0.03349 0.02513 -207.44327 -433.47599 -237.00907 0.01110 0.00000 0.00000 0.00000 - C 2.42400 -0.14998 -0.35932 -0.00599 0.05863 0.00530 612.63837 -291.92811 -616.13457 0.00846 0.00000 0.00000 0.00000 - C 5.26774 -0.04350 -0.53195 -0.02333 -0.05197 0.01725 255.31536 -141.69315 166.40048 -0.00780 0.00000 0.00000 0.00000 - C 3.12487 1.14022 -0.40318 -0.02218 -0.02570 -0.01735 -686.34007 832.77524 409.66341 -0.00634 0.00000 0.00000 0.00000 - C 4.53789 1.14075 -0.50285 0.00826 0.03284 0.00280 -120.09022 201.35287 -617.18914 0.00056 0.00000 0.00000 0.00000 - C 6.10135 0.11503 10.25976 0.02483 0.01419 0.00770 -440.46134 407.86517 -46.45487 0.02788 0.00000 0.00000 0.00000 - C 0.43066 0.14873 10.62432 0.01345 -0.05165 -0.02458 178.57821 -180.56540 -276.69144 0.01403 0.00000 0.00000 0.00000 - C 6.80891 1.34514 10.34344 -0.00366 0.02049 0.00100 902.13005 356.33805 789.81645 -0.01612 0.00000 0.00000 0.00000 - C -0.28392 1.31367 10.48989 -0.00917 0.04930 -0.00206 459.51516 -616.33797 -500.87223 0.00894 0.00000 0.00000 0.00000 - C 2.35541 2.32802 -0.45156 0.07849 0.02538 0.01316 -1136.03532 -252.98228 232.51157 -0.01228 0.00000 0.00000 0.00000 - C 5.24852 2.41075 -0.44619 -0.01319 -0.03927 0.00106 -990.12751 325.81531 395.17088 -0.00003 0.00000 0.00000 0.00000 - C 3.15973 3.62919 -0.49024 -0.06922 -0.07421 0.01150 58.75817 514.11590 -187.23522 0.01047 0.00000 0.00000 0.00000 - C 4.51787 3.59594 -0.48888 0.05603 0.04170 -0.00675 -347.66570 -350.95754 -159.67951 0.00756 0.00000 0.00000 0.00000 - C 6.07286 2.60916 10.28991 0.04785 -0.02967 -0.01886 -535.05058 816.67207 -366.53354 -0.00861 0.00000 0.00000 0.00000 - C 0.47717 2.54477 10.48515 -0.05598 0.02619 0.01508 -43.62735 61.75524 -40.64320 -0.00704 0.00000 0.00000 0.00000 - C 6.83100 3.83324 10.34341 0.00115 -0.02773 0.00307 598.92687 78.90850 248.40272 -0.00191 0.00000 0.00000 0.00000 - C -0.25572 3.80870 10.48570 -0.00377 -0.00996 0.00695 89.63543 -354.59204 -62.32179 -0.01944 0.00000 0.00000 0.00000 -32 -time= 492.000 (fs) Energy= -186.50317 (Hartree) Temperature= 383.295 (Given Temp.= 669.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.66216 -0.11195 -0.39490 0.00633 -0.00241 0.00862 -677.76891 60.95597 -174.25752 0.01316 0.00000 0.00000 0.00000 - C 0.98354 -0.16509 -0.18016 0.01680 -0.02086 -0.03043 -1506.07187 -465.81068 359.70924 -0.00570 0.00000 0.00000 0.00000 - C 7.37992 1.08303 -0.35694 0.00266 0.03833 0.00528 526.63192 -502.95013 5.49891 -0.01959 0.00000 0.00000 0.00000 - C 0.29464 1.04263 -0.37372 -0.02355 0.01048 0.03244 -269.12480 -442.81290 377.43775 0.00658 0.00000 0.00000 0.00000 - C 1.84801 0.15434 10.49861 0.02604 -0.01974 0.01533 -822.21128 409.14190 38.05800 -0.00994 0.00000 0.00000 0.00000 - C 4.72469 0.08784 10.24149 -0.06956 0.01152 -0.02488 757.95403 114.08504 -111.26549 -0.00650 0.00000 0.00000 0.00000 - C 2.55630 1.38489 10.37262 0.00182 -0.03475 0.00192 572.71315 29.77386 -736.58124 0.02042 0.00000 0.00000 0.00000 - C 3.94237 1.33679 10.13748 0.04607 -0.01845 0.01969 910.54260 -373.39542 1103.70380 -0.01808 0.00000 0.00000 0.00000 - C 6.65610 2.39114 -0.28908 -0.01310 -0.07257 -0.01900 991.27890 451.37690 -360.95176 0.00082 0.00000 0.00000 0.00000 - C 1.00127 2.26465 -0.30185 -0.05255 0.03907 0.00174 587.19475 -724.66863 -387.70377 0.01587 0.00000 0.00000 0.00000 - C 7.33878 3.55334 -0.20973 0.04570 0.03935 -0.00847 -669.04707 197.74801 47.37264 0.01486 0.00000 0.00000 0.00000 - C 0.26734 3.51647 -0.14223 -0.00001 0.00144 -0.01700 -205.51276 451.62568 -329.30395 -0.02600 0.00000 0.00000 0.00000 - C 1.85826 2.57219 10.55647 0.02549 0.03545 -0.01521 -86.04427 68.73591 19.02091 0.01737 0.00000 0.00000 0.00000 - C 4.69241 2.54592 10.07409 -0.02699 0.00867 0.02190 410.64872 -955.08619 1144.15119 0.01771 0.00000 0.00000 0.00000 - C 2.61164 3.82715 10.54306 -0.04397 -0.00615 -0.03470 757.53011 701.56330 -260.48828 -0.02645 0.00000 0.00000 0.00000 - C 3.97515 3.76224 10.18333 0.01567 0.03435 0.02479 -186.56443 -310.14128 -140.79901 0.00680 0.00000 0.00000 0.00000 - C 2.43012 -0.15055 -0.36551 -0.02194 0.06306 0.00906 612.77148 -56.61919 -619.32456 0.00480 0.00000 0.00000 0.00000 - C 5.26941 -0.04717 -0.52949 -0.03173 -0.04492 0.01490 167.43488 -366.91383 246.12220 -0.00854 0.00000 0.00000 0.00000 - C 3.11678 1.14781 -0.39965 -0.01204 -0.03487 -0.01968 -808.45894 758.88404 353.42754 -0.00634 0.00000 0.00000 0.00000 - C 4.53699 1.14424 -0.50916 0.00372 0.02862 0.00596 -90.22142 348.30266 -631.01410 -0.00247 0.00000 0.00000 0.00000 - C 6.09781 0.11988 10.25960 0.04125 0.01183 0.00998 -353.95208 484.68397 -15.90470 0.02722 0.00000 0.00000 0.00000 - C 0.43309 0.14467 10.62040 0.00953 -0.05012 -0.02373 242.72665 -406.04170 -391.90146 0.01475 0.00000 0.00000 0.00000 - C 6.81816 1.34971 10.35171 -0.01417 0.01813 -0.00319 924.10772 457.59468 826.83635 -0.01825 0.00000 0.00000 0.00000 - C -0.27952 1.30933 10.48458 -0.01000 0.05313 -0.00015 439.88110 -433.86750 -530.34952 0.00968 0.00000 0.00000 0.00000 - C 2.34689 2.32646 -0.44858 0.08885 0.02993 0.01123 -851.95454 -156.37709 297.68850 -0.00696 0.00000 0.00000 0.00000 - C 5.23765 2.41249 -0.44203 0.00530 -0.04297 -0.00028 -1086.91219 173.59296 416.02815 -0.00033 0.00000 0.00000 0.00000 - C 3.15742 3.63142 -0.49171 -0.06691 -0.07674 0.01075 -230.96658 222.25072 -146.45931 0.01018 0.00000 0.00000 0.00000 - C 4.51662 3.59404 -0.49083 0.05265 0.04516 -0.00562 -125.64012 -189.54391 -194.79185 0.00967 0.00000 0.00000 0.00000 - C 6.06931 2.61642 10.28530 0.06037 -0.03585 -0.01369 -355.32494 725.32684 -461.35588 -0.00705 0.00000 0.00000 0.00000 - C 0.47435 2.54652 10.48536 -0.04988 0.02134 0.01452 -281.71285 174.83146 21.30655 -0.00617 0.00000 0.00000 0.00000 - C 6.83728 3.83289 10.34613 -0.00854 -0.02182 0.00053 628.64202 -34.87720 271.66868 -0.00321 0.00000 0.00000 0.00000 - C -0.25495 3.80458 10.48534 -0.00334 -0.00752 0.00729 77.43103 -411.36826 -35.57801 -0.01830 0.00000 0.00000 0.00000 -32 -time= 493.000 (fs) Energy= -186.50088 (Hartree) Temperature= 393.787 (Given Temp.= 668.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.65535 -0.11142 -0.39635 0.01317 -0.00194 0.01009 -681.06701 53.47153 -145.56558 0.01378 0.00000 0.00000 0.00000 - C 0.96852 -0.17084 -0.17769 0.03463 -0.01571 -0.03215 -1501.88301 -574.65886 247.09710 -0.00408 0.00000 0.00000 0.00000 - C 7.38553 1.07939 -0.35666 -0.00595 0.04202 0.00478 561.22874 -363.27912 28.07279 -0.01972 0.00000 0.00000 0.00000 - C 0.29083 1.03845 -0.36841 -0.01979 0.01268 0.03067 -380.60684 -418.18468 531.31215 0.01020 0.00000 0.00000 0.00000 - C 1.84053 0.15777 10.49966 0.03921 -0.02067 0.01187 -748.63235 343.86116 104.55994 -0.00791 0.00000 0.00000 0.00000 - C 4.72967 0.08952 10.23927 -0.07290 0.00588 -0.02312 497.62616 167.81690 -221.34475 -0.00341 0.00000 0.00000 0.00000 - C 2.56236 1.38374 10.36501 -0.00523 -0.03032 0.00617 605.82240 -115.79821 -761.12707 0.01622 0.00000 0.00000 0.00000 - C 3.95382 1.33211 10.14984 0.03744 -0.01832 0.01691 1145.63926 -467.94158 1235.89224 -0.01408 0.00000 0.00000 0.00000 - C 6.66590 2.39278 -0.29365 -0.02778 -0.07685 -0.01819 979.90458 164.70944 -457.24743 -0.00294 0.00000 0.00000 0.00000 - C 1.00518 2.25874 -0.30582 -0.06560 0.04407 0.00428 391.15223 -591.70501 -397.53481 0.01146 0.00000 0.00000 0.00000 - C 7.33373 3.55707 -0.20960 0.04961 0.03836 -0.00910 -505.60023 372.79411 13.68964 0.01775 0.00000 0.00000 0.00000 - C 0.26520 3.52124 -0.14639 -0.00220 -0.00897 -0.01623 -214.67228 477.75070 -415.76372 -0.02595 0.00000 0.00000 0.00000 - C 1.85843 2.57440 10.55602 0.02859 0.03381 -0.01708 17.86608 221.57576 -44.38905 0.01286 0.00000 0.00000 0.00000 - C 4.69555 2.53632 10.08696 -0.03017 0.01994 0.01887 314.82421 -960.82580 1287.46723 0.01831 0.00000 0.00000 0.00000 - C 2.61769 3.83422 10.53888 -0.05258 -0.01130 -0.03207 605.32985 706.67851 -418.69427 -0.02382 0.00000 0.00000 0.00000 - C 3.97386 3.76045 10.18291 0.02278 0.03347 0.02420 -128.59574 -178.74244 -42.27631 0.00241 0.00000 0.00000 0.00000 - C 2.43560 -0.14847 -0.37160 -0.03592 0.06249 0.01224 547.23602 207.37006 -608.49944 0.00123 0.00000 0.00000 0.00000 - C 5.26982 -0.05290 -0.52629 -0.03862 -0.03515 0.01227 40.78097 -573.06562 320.02132 -0.00882 0.00000 0.00000 0.00000 - C 3.10783 1.15426 -0.39679 -0.00009 -0.04243 -0.02177 -895.22070 645.15786 285.96677 -0.00576 0.00000 0.00000 0.00000 - C 4.53621 1.14908 -0.51550 -0.00170 0.02137 0.00921 -78.51954 484.68515 -633.81206 -0.00584 0.00000 0.00000 0.00000 - C 6.09586 0.12544 10.25985 0.05405 0.00843 0.01204 -195.30196 556.17488 25.59585 0.02482 0.00000 0.00000 0.00000 - C 0.43603 0.13831 10.61531 0.00389 -0.04442 -0.02270 293.77267 -635.87928 -509.55939 0.01424 0.00000 0.00000 0.00000 - C 6.82721 1.35526 10.36021 -0.02354 0.01466 -0.00747 905.22289 554.50805 850.05512 -0.01890 0.00000 0.00000 0.00000 - C -0.27535 1.30704 10.47904 -0.00948 0.05310 0.00206 417.13157 -228.60246 -554.50810 0.00953 0.00000 0.00000 0.00000 - C 2.34175 2.32609 -0.44500 0.09293 0.03367 0.00954 -514.25505 -36.84791 358.36768 -0.00127 0.00000 0.00000 0.00000 - C 5.22652 2.41249 -0.43770 0.02307 -0.04430 -0.00188 -1112.73172 -0.31550 433.32625 0.00037 0.00000 0.00000 0.00000 - C 3.15218 3.63049 -0.49278 -0.05961 -0.07474 0.01006 -523.97721 -92.23358 -107.50201 0.00849 0.00000 0.00000 0.00000 - C 4.51753 3.59397 -0.49310 0.04399 0.04552 -0.00427 91.31401 -7.11970 -227.19035 0.01111 0.00000 0.00000 0.00000 - C 6.06815 2.62248 10.27990 0.06899 -0.04048 -0.00850 -115.96301 605.97194 -539.67214 -0.00539 0.00000 0.00000 0.00000 - C 0.46930 2.54925 10.48620 -0.03995 0.01551 0.01381 -505.01273 272.74540 83.61808 -0.00478 0.00000 0.00000 0.00000 - C 6.84349 3.83161 10.34899 -0.01793 -0.01487 -0.00207 620.44621 -128.66008 285.96824 -0.00441 0.00000 0.00000 0.00000 - C -0.25428 3.79997 10.48528 -0.00336 -0.00440 0.00745 66.74154 -461.41163 -6.32389 -0.01567 0.00000 0.00000 0.00000 -32 -time= 494.000 (fs) Energy= -186.50158 (Hartree) Temperature= 425.845 (Given Temp.= 668.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.64878 -0.11094 -0.39745 0.01963 -0.00100 0.01143 -657.40858 47.76131 -109.72329 0.01402 0.00000 0.00000 0.00000 - C 0.95426 -0.17752 -0.17646 0.05059 -0.00730 -0.03329 -1426.08581 -668.22047 122.70120 -0.00226 0.00000 0.00000 0.00000 - C 7.39116 1.07737 -0.35616 -0.01596 0.04339 0.00422 562.50309 -202.56854 49.63832 -0.01856 0.00000 0.00000 0.00000 - C 0.28601 1.03461 -0.36154 -0.01422 0.01492 0.02847 -482.28796 -384.24636 686.12789 0.01361 0.00000 0.00000 0.00000 - C 1.83435 0.16050 10.50125 0.05053 -0.02127 0.00804 -617.97287 272.57551 159.71393 -0.00493 0.00000 0.00000 0.00000 - C 4.73179 0.09153 10.23598 -0.06917 -0.00021 -0.02065 212.57739 200.58048 -329.59466 -0.00031 0.00000 0.00000 0.00000 - C 2.56848 1.38124 10.35730 -0.01115 -0.02403 0.01055 612.21979 -249.58467 -770.86761 0.01096 0.00000 0.00000 0.00000 - C 3.96741 1.32644 10.16350 0.02499 -0.01672 0.01391 1358.07764 -567.52129 1365.68531 -0.00887 0.00000 0.00000 0.00000 - C 6.67499 2.39126 -0.29921 -0.03821 -0.07501 -0.01651 908.51107 -152.75629 -555.75278 -0.00711 0.00000 0.00000 0.00000 - C 1.00650 2.25441 -0.30981 -0.07230 0.04718 0.00628 131.99092 -433.08925 -398.14272 0.00581 0.00000 0.00000 0.00000 - C 7.33053 3.56259 -0.20984 0.04942 0.03246 -0.01006 -319.47797 552.68070 -24.17679 0.01906 0.00000 0.00000 0.00000 - C 0.26286 3.52587 -0.15143 -0.00467 -0.01936 -0.01534 -234.07305 462.26351 -504.03705 -0.02383 0.00000 0.00000 0.00000 - C 1.85983 2.57815 10.55484 0.02923 0.02973 -0.01901 139.70771 375.05977 -118.76295 0.00746 0.00000 0.00000 0.00000 - C 4.69757 2.52710 10.10124 -0.02939 0.03130 0.01606 201.98361 -921.70312 1428.00302 0.01759 0.00000 0.00000 0.00000 - C 2.62181 3.84114 10.53314 -0.05823 -0.01626 -0.02923 411.34646 692.13327 -574.14197 -0.02005 0.00000 0.00000 0.00000 - C 3.97348 3.75999 10.18349 0.02759 0.03108 0.02351 -38.22778 -45.54879 58.15733 -0.00185 0.00000 0.00000 0.00000 - C 2.43981 -0.14366 -0.37745 -0.04728 0.05630 0.01478 421.00769 481.56652 -585.36585 -0.00225 0.00000 0.00000 0.00000 - C 5.26861 -0.06039 -0.52242 -0.04306 -0.02309 0.00947 -120.73565 -748.82665 387.04211 -0.00861 0.00000 0.00000 0.00000 - C 3.09845 1.15922 -0.39472 0.01265 -0.04773 -0.02359 -937.74838 495.96958 207.32354 -0.00444 0.00000 0.00000 0.00000 - C 4.53531 1.15506 -0.52174 -0.00758 0.01139 0.01239 -89.42053 597.93996 -624.67794 -0.00912 0.00000 0.00000 0.00000 - C 6.09610 0.13162 10.26063 0.06146 0.00415 0.01370 24.22795 618.02352 77.75539 0.02069 0.00000 0.00000 0.00000 - C 0.43927 0.12977 10.60901 -0.00283 -0.03486 -0.02153 324.06134 -853.84742 -629.59245 0.01254 0.00000 0.00000 0.00000 - C 6.83569 1.36168 10.36880 -0.03121 0.01028 -0.01168 848.24719 642.64431 858.48585 -0.01797 0.00000 0.00000 0.00000 - C -0.27139 1.30690 10.47332 -0.00783 0.04929 0.00457 396.66313 -14.66263 -571.89313 0.00855 0.00000 0.00000 0.00000 - C 2.34030 2.32713 -0.44084 0.08926 0.03615 0.00825 -145.18775 103.89059 415.65546 0.00429 0.00000 0.00000 0.00000 - C 5.21584 2.41061 -0.43324 0.03918 -0.04271 -0.00378 -1067.51919 -187.82766 445.78515 0.00195 0.00000 0.00000 0.00000 - C 3.14417 3.62637 -0.49348 -0.04842 -0.06767 0.00950 -800.91868 -412.87735 -69.96177 0.00556 0.00000 0.00000 0.00000 - C 4.52035 3.59582 -0.49566 0.03105 0.04210 -0.00267 281.79436 185.15714 -255.95066 0.01189 0.00000 0.00000 0.00000 - C 6.06985 2.62711 10.27389 0.07258 -0.04354 -0.00355 170.52657 463.21119 -601.04417 -0.00389 0.00000 0.00000 0.00000 - C 0.46232 2.55276 10.48766 -0.02665 0.00886 0.01295 -697.87787 351.23029 146.00974 -0.00295 0.00000 0.00000 0.00000 - C 6.84923 3.82963 10.35189 -0.02616 -0.00729 -0.00460 573.82222 -197.64314 290.69009 -0.00536 0.00000 0.00000 0.00000 - C -0.25372 3.79495 10.48553 -0.00396 -0.00052 0.00737 55.67394 -501.76403 24.91147 -0.01161 0.00000 0.00000 0.00000 -32 -time= 495.000 (fs) Energy= -186.50501 (Hartree) Temperature= 484.027 (Given Temp.= 668.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.64271 -0.11048 -0.39812 0.02497 0.00028 0.01258 -606.77010 45.88236 -66.72643 0.01372 0.00000 0.00000 0.00000 - C 0.94144 -0.18484 -0.17659 0.06423 0.00405 -0.03381 -1282.35405 -732.23783 -12.25704 -0.00046 0.00000 0.00000 0.00000 - C 7.39639 1.07708 -0.35546 -0.02685 0.04235 0.00364 522.74358 -28.77782 69.99436 -0.01596 0.00000 0.00000 0.00000 - C 0.28035 1.03121 -0.35314 -0.00706 0.01700 0.02591 -566.42745 -340.06266 840.74529 0.01672 0.00000 0.00000 0.00000 - C 1.83000 0.16246 10.50327 0.05899 -0.02161 0.00403 -434.49102 195.95169 201.67727 -0.00122 0.00000 0.00000 0.00000 - C 4.73109 0.09362 10.23164 -0.05810 -0.00687 -0.01756 -69.94791 209.61514 -433.39517 0.00272 0.00000 0.00000 0.00000 - C 2.57443 1.37760 10.34965 -0.01547 -0.01641 0.01497 595.33215 -363.74501 -764.33812 0.00487 0.00000 0.00000 0.00000 - C 3.98272 1.31977 10.17842 0.00906 -0.01308 0.01062 1531.25503 -666.48384 1492.27117 -0.00257 0.00000 0.00000 0.00000 - C 6.68290 2.38647 -0.30574 -0.04440 -0.06680 -0.01395 791.62084 -478.11982 -653.24711 -0.01155 0.00000 0.00000 0.00000 - C 1.00483 2.25186 -0.31372 -0.07174 0.04857 0.00782 -167.78455 -254.64201 -391.26987 -0.00091 0.00000 0.00000 0.00000 - C 7.32927 3.56977 -0.21052 0.04523 0.02171 -0.01136 -125.91057 717.58992 -67.98790 0.01880 0.00000 0.00000 0.00000 - C 0.26020 3.52990 -0.15737 -0.00713 -0.02925 -0.01436 -265.41883 403.13198 -594.00845 -0.01973 0.00000 0.00000 0.00000 - C 1.86254 2.58335 10.55279 0.02752 0.02368 -0.02081 270.49955 519.58209 -205.18612 0.00152 0.00000 0.00000 0.00000 - C 4.69845 2.51875 10.11691 -0.02431 0.04215 0.01339 87.47207 -834.74591 1566.76962 0.01554 0.00000 0.00000 0.00000 - C 2.62366 3.84772 10.52587 -0.06027 -0.02093 -0.02629 185.01822 657.53616 -726.40985 -0.01539 0.00000 0.00000 0.00000 - C 3.97425 3.76083 10.18509 0.02960 0.02742 0.02282 76.80273 83.86937 160.63425 -0.00581 0.00000 0.00000 0.00000 - C 2.44222 -0.13622 -0.38297 -0.05574 0.04440 0.01651 241.56762 743.95387 -551.74477 -0.00572 0.00000 0.00000 0.00000 - C 5.26552 -0.06923 -0.51796 -0.04424 -0.00916 0.00660 -309.16014 -883.74288 446.35673 -0.00794 0.00000 0.00000 0.00000 - C 3.08915 1.16240 -0.39354 0.02515 -0.05014 -0.02503 -930.58287 318.30620 117.64278 -0.00234 0.00000 0.00000 0.00000 - C 4.53405 1.16182 -0.52777 -0.01348 -0.00081 0.01537 -125.95780 675.80968 -603.10997 -0.01187 0.00000 0.00000 0.00000 - C 6.09896 0.13829 10.26203 0.06262 -0.00091 0.01477 285.82866 666.22264 139.67284 0.01496 0.00000 0.00000 0.00000 - C 0.44255 0.11934 10.60149 -0.00965 -0.02202 -0.02021 328.15233 -1043.85507 -752.00909 0.00975 0.00000 0.00000 0.00000 - C 6.84327 1.36886 10.37731 -0.03652 0.00516 -0.01574 758.03669 718.02765 851.53913 -0.01547 0.00000 0.00000 0.00000 - C -0.26755 1.30883 10.46751 -0.00560 0.04215 0.00723 383.15696 193.44742 -580.85669 0.00686 0.00000 0.00000 0.00000 - C 2.34256 2.32975 -0.43613 0.07740 0.03659 0.00739 225.83063 262.22099 471.21829 0.00927 0.00000 0.00000 0.00000 - C 5.20630 2.40683 -0.42872 0.05282 -0.03774 -0.00587 -954.37243 -378.09736 451.87139 0.00404 0.00000 0.00000 0.00000 - C 3.13371 3.61917 -0.49381 -0.03443 -0.05521 0.00904 -1045.70520 -720.03938 -33.17080 0.00186 0.00000 0.00000 0.00000 - C 4.52462 3.59955 -0.49846 0.01527 0.03422 -0.00080 427.32703 372.68981 -279.94786 0.01207 0.00000 0.00000 0.00000 - C 6.07472 2.63012 10.26743 0.07042 -0.04495 0.00111 486.48512 301.68141 -645.83291 -0.00269 0.00000 0.00000 0.00000 - C 0.45387 2.55682 10.48974 -0.01073 0.00164 0.01192 -845.33243 406.18092 208.13211 -0.00081 0.00000 0.00000 0.00000 - C 6.85414 3.82725 10.35475 -0.03252 0.00045 -0.00690 491.40893 -238.33556 285.60115 -0.00595 0.00000 0.00000 0.00000 - C -0.25331 3.78967 10.48610 -0.00529 0.00415 0.00703 41.67719 -528.81414 57.37180 -0.00631 0.00000 0.00000 0.00000 -32 -time= 496.000 (fs) Energy= -186.50969 (Hartree) Temperature= 564.810 (Given Temp.= 667.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.63739 -0.10999 -0.39828 0.02853 0.00169 0.01341 -532.01658 49.39607 -16.80696 0.01269 0.00000 0.00000 0.00000 - C 0.93068 -0.19237 -0.17815 0.07509 0.01732 -0.03370 -1075.81088 -752.70034 -156.27956 0.00105 0.00000 0.00000 0.00000 - C 7.40074 1.07857 -0.35457 -0.03779 0.03885 0.00305 435.77573 149.31381 89.00948 -0.01188 0.00000 0.00000 0.00000 - C 0.27409 1.02836 -0.34320 0.00128 0.01876 0.02295 -625.41731 -285.43657 993.81530 0.01939 0.00000 0.00000 0.00000 - C 1.82794 0.16360 10.50556 0.06360 -0.02162 -0.00004 -206.61713 114.36928 229.13433 0.00291 0.00000 0.00000 0.00000 - C 4.72789 0.09553 10.22634 -0.04033 -0.01409 -0.01381 -319.88381 191.23041 -530.13824 0.00568 0.00000 0.00000 0.00000 - C 2.58003 1.37308 10.34225 -0.01791 -0.00801 0.01937 560.36504 -452.02708 -740.12648 -0.00179 0.00000 0.00000 0.00000 - C 3.99920 1.31221 10.19456 -0.00945 -0.00691 0.00709 1648.36184 -756.22167 1613.97171 0.00453 0.00000 0.00000 0.00000 - C 6.68934 2.37861 -0.31320 -0.04715 -0.05299 -0.01066 644.02265 -785.96175 -745.97586 -0.01598 0.00000 0.00000 0.00000 - C 1.00002 2.25124 -0.31750 -0.06430 0.04826 0.00902 -480.59575 -61.74902 -378.20963 -0.00833 0.00000 0.00000 0.00000 - C 7.32987 3.57824 -0.21172 0.03766 0.00711 -0.01299 59.47947 846.50744 -119.67068 0.01721 0.00000 0.00000 0.00000 - C 0.25711 3.53290 -0.16422 -0.00911 -0.03779 -0.01330 -309.24361 299.77879 -685.41718 -0.01398 0.00000 0.00000 0.00000 - C 1.86655 2.58981 10.54975 0.02365 0.01604 -0.02237 401.13891 646.67270 -303.99510 -0.00457 0.00000 0.00000 0.00000 - C 4.69834 2.51176 10.13395 -0.01546 0.05177 0.01068 -11.09155 -698.90944 1704.03586 0.01220 0.00000 0.00000 0.00000 - C 2.62305 3.85374 10.51712 -0.05822 -0.02519 -0.02339 -61.02282 602.55067 -875.22368 -0.01010 0.00000 0.00000 0.00000 - C 3.97631 3.76288 10.18775 0.02861 0.02268 0.02218 206.31358 204.45885 265.65008 -0.00939 0.00000 0.00000 0.00000 - C 2.44240 -0.12651 -0.38807 -0.06147 0.02739 0.01755 17.63884 970.44219 -510.08346 -0.00916 0.00000 0.00000 0.00000 - C 5.26040 -0.07891 -0.51298 -0.04149 0.00620 0.00376 -512.61190 -968.00189 497.27699 -0.00678 0.00000 0.00000 0.00000 - C 3.08043 1.16363 -0.39336 0.03638 -0.04909 -0.02599 -871.69622 122.01486 17.55179 0.00034 0.00000 0.00000 0.00000 - C 4.53216 1.16889 -0.53346 -0.01899 -0.01446 0.01804 -189.57883 707.10035 -568.93879 -0.01378 0.00000 0.00000 0.00000 - C 6.10462 0.14525 10.26412 0.05758 -0.00658 0.01520 566.08716 696.59368 209.48359 0.00795 0.00000 0.00000 0.00000 - C 0.44559 0.10743 10.59273 -0.01543 -0.00685 -0.01864 304.10259 -1190.90020 -876.36550 0.00606 0.00000 0.00000 0.00000 - C 6.84969 1.37663 10.38560 -0.03903 -0.00067 -0.01951 642.13258 776.80611 828.53313 -0.01159 0.00000 0.00000 0.00000 - C -0.26376 1.31265 10.46171 -0.00335 0.03240 0.00988 379.11415 382.12703 -580.06338 0.00463 0.00000 0.00000 0.00000 - C 2.34821 2.33406 -0.43086 0.05823 0.03404 0.00678 565.69047 430.84376 526.77997 0.01335 0.00000 0.00000 0.00000 - C 5.19851 2.40125 -0.42422 0.06355 -0.02945 -0.00814 -779.37496 -557.56147 450.17266 0.00608 0.00000 0.00000 0.00000 - C 3.12126 3.60925 -0.49378 -0.01858 -0.03740 0.00857 -1245.42249 -991.16497 3.43483 -0.00202 0.00000 0.00000 0.00000 - C 4.52976 3.60492 -0.50143 -0.00186 0.02150 0.00136 514.08874 536.95525 -297.71074 0.01180 0.00000 0.00000 0.00000 - C 6.08282 2.63139 10.26069 0.06241 -0.04462 0.00547 810.12571 126.55577 -674.32575 -0.00181 0.00000 0.00000 0.00000 - C 0.44453 2.56116 10.49243 0.00683 -0.00585 0.01066 -934.22149 433.98989 269.37690 0.00148 0.00000 0.00000 0.00000 - C 6.85793 3.82476 10.35746 -0.03643 0.00803 -0.00885 378.76180 -248.67840 270.98998 -0.00616 0.00000 0.00000 0.00000 - C -0.25309 3.78428 10.48700 -0.00735 0.00951 0.00646 21.40609 -538.39412 90.11438 -0.00004 0.00000 0.00000 0.00000 -32 -time= 497.000 (fs) Energy= -186.51342 (Hartree) Temperature= 656.824 (Given Temp.= 667.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.63300 -0.10940 -0.39789 0.02984 0.00301 0.01390 -438.82472 59.17086 39.21996 0.01069 0.00000 0.00000 0.00000 - C 0.92254 -0.19956 -0.18122 0.08248 0.03112 -0.03289 -813.59053 -718.67963 -307.47929 0.00203 0.00000 0.00000 0.00000 - C 7.40373 1.08179 -0.35350 -0.04756 0.03280 0.00250 298.34222 321.98388 106.59231 -0.00646 0.00000 0.00000 0.00000 - C 0.26756 1.02615 -0.33177 0.01000 0.02018 0.01960 -652.76267 -220.82357 1143.29286 0.02135 0.00000 0.00000 0.00000 - C 1.82846 0.16389 10.50797 0.06358 -0.02125 -0.00405 52.45038 28.63851 240.96904 0.00712 0.00000 0.00000 0.00000 - C 4.72282 0.09695 10.22018 -0.01763 -0.02159 -0.00960 -507.75629 141.46071 -616.55254 0.00859 0.00000 0.00000 0.00000 - C 2.58517 1.36799 10.33529 -0.01846 0.00063 0.02360 513.80691 -509.73560 -696.76952 -0.00868 0.00000 0.00000 0.00000 - C 4.01615 1.30396 10.21185 -0.02930 0.00213 0.00346 1694.74609 -825.18192 1728.67960 0.01188 0.00000 0.00000 0.00000 - C 6.69412 2.36809 -0.32151 -0.04759 -0.03493 -0.00686 477.78695 -1052.00083 -830.35344 -0.01992 0.00000 0.00000 0.00000 - C 0.99223 2.25264 -0.32110 -0.05155 0.04620 0.01002 -778.57906 139.79433 -359.77897 -0.01589 0.00000 0.00000 0.00000 - C 7.33209 3.58745 -0.21353 0.02765 -0.00947 -0.01479 222.42092 921.08501 -181.05617 0.01468 0.00000 0.00000 0.00000 - C 0.25347 3.53445 -0.17200 -0.01001 -0.04379 -0.01213 -364.07088 155.16502 -777.80106 -0.00708 0.00000 0.00000 0.00000 - C 1.87177 2.59730 10.54560 0.01791 0.00719 -0.02348 522.56848 748.63962 -414.85186 -0.01039 0.00000 0.00000 0.00000 - C 4.69756 2.50660 10.15233 -0.00399 0.05929 0.00777 -77.22857 -515.90185 1838.70200 0.00772 0.00000 0.00000 0.00000 - C 2.61994 3.85902 10.50692 -0.05183 -0.02893 -0.02057 -311.21587 527.26975 -1020.39392 -0.00441 0.00000 0.00000 0.00000 - C 3.97970 3.76599 10.19149 0.02465 0.01693 0.02153 338.54346 311.39530 373.68399 -0.01250 0.00000 0.00000 0.00000 - C 2.43998 -0.11514 -0.39269 -0.06485 0.00661 0.01794 -242.22477 1137.57057 -462.38548 -0.01248 0.00000 0.00000 0.00000 - C 5.25324 -0.08883 -0.50759 -0.03460 0.02253 0.00106 -715.48425 -992.46007 539.30933 -0.00512 0.00000 0.00000 0.00000 - C 3.07280 1.16283 -0.39428 0.04543 -0.04417 -0.02638 -762.99498 -79.86623 -91.80464 0.00325 0.00000 0.00000 0.00000 - C 4.52936 1.17572 -0.53869 -0.02359 -0.02860 0.02032 -280.07300 682.85062 -522.25685 -0.01469 0.00000 0.00000 0.00000 - C 6.11302 0.15230 10.26697 0.04736 -0.01271 0.01479 840.11959 705.19979 284.94156 0.00016 0.00000 0.00000 0.00000 - C 0.44814 0.09460 10.58272 -0.01914 0.00965 -0.01680 254.63126 -1282.43165 -1001.41531 0.00168 0.00000 0.00000 0.00000 - C 6.85479 1.38478 10.39349 -0.03833 -0.00713 -0.02282 510.25315 814.68238 789.18488 -0.00663 0.00000 0.00000 0.00000 - C -0.25991 1.31805 10.45602 -0.00164 0.02084 0.01241 384.83387 539.63061 -568.58128 0.00207 0.00000 0.00000 0.00000 - C 2.35664 2.34004 -0.42503 0.03373 0.02741 0.00634 842.44819 597.87914 583.16494 0.01644 0.00000 0.00000 0.00000 - C 5.19300 2.39413 -0.41983 0.07098 -0.01839 -0.01052 -550.57941 -711.74379 439.25164 0.00744 0.00000 0.00000 0.00000 - C 3.10737 3.59724 -0.49338 -0.00145 -0.01483 0.00800 -1389.51474 -1201.81755 39.97027 -0.00540 0.00000 0.00000 0.00000 - C 4.53509 3.61148 -0.50451 -0.01895 0.00423 0.00372 533.19077 656.33308 -307.55531 0.01116 0.00000 0.00000 0.00000 - C 6.09399 2.63083 10.25382 0.04914 -0.04234 0.00961 1117.45792 -56.13799 -686.49324 -0.00114 0.00000 0.00000 0.00000 - C 0.43499 2.56548 10.49572 0.02496 -0.01314 0.00910 -954.17797 431.92529 328.70542 0.00376 0.00000 0.00000 0.00000 - C 6.86037 3.82248 10.35994 -0.03748 0.01510 -0.01039 244.09800 -227.62753 247.63142 -0.00599 0.00000 0.00000 0.00000 - C -0.25318 3.77902 10.48822 -0.01005 0.01532 0.00563 -8.62047 -526.26627 122.22963 0.00677 0.00000 0.00000 0.00000 -32 -time= 498.000 (fs) Energy= -186.51411 (Hartree) Temperature= 744.721 (Given Temp.= 667.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62965 -0.10865 -0.39689 0.02875 0.00396 0.01402 -335.25859 75.04932 100.27139 0.00760 0.00000 0.00000 0.00000 - C 0.91748 -0.20580 -0.18586 0.08574 0.04369 -0.03136 -506.38724 -624.41805 -463.21934 0.00230 0.00000 0.00000 0.00000 - C 7.40485 1.08657 -0.35228 -0.05472 0.02420 0.00211 112.27911 478.14057 122.80409 -0.00002 0.00000 0.00000 0.00000 - C 0.26112 1.02468 -0.31890 0.01817 0.02142 0.01575 -644.63180 -146.79869 1286.61652 0.02226 0.00000 0.00000 0.00000 - C 1.83171 0.16329 10.51033 0.05856 -0.02033 -0.00791 325.05887 -60.00202 236.47268 0.01106 0.00000 0.00000 0.00000 - C 4.71672 0.09752 10.21328 0.00757 -0.02867 -0.00503 -609.22542 57.30807 -689.73876 0.01151 0.00000 0.00000 0.00000 - C 2.58980 1.36265 10.32895 -0.01726 0.00898 0.02756 462.53243 -533.87018 -633.31316 -0.01541 0.00000 0.00000 0.00000 - C 4.03274 1.29536 10.23019 -0.04894 0.01397 -0.00016 1659.64581 -859.54723 1834.30334 0.01885 0.00000 0.00000 0.00000 - C 6.69713 2.35554 -0.33054 -0.04696 -0.01423 -0.00269 301.04087 -1255.58052 -903.14486 -0.02286 0.00000 0.00000 0.00000 - C 0.98185 2.25607 -0.32446 -0.03559 0.04215 0.01107 -1038.25610 343.22165 -336.20138 -0.02289 0.00000 0.00000 0.00000 - C 7.33561 3.59674 -0.21606 0.01612 -0.02604 -0.01658 351.47604 929.39546 -253.33086 0.01161 0.00000 0.00000 0.00000 - C 0.24921 3.53422 -0.18070 -0.00921 -0.04593 -0.01092 -425.65571 -22.48847 -870.21586 0.00036 0.00000 0.00000 0.00000 - C 1.87803 2.60549 10.54023 0.01069 -0.00262 -0.02404 626.11479 818.53980 -536.32440 -0.01561 0.00000 0.00000 0.00000 - C 4.69658 2.50369 10.17202 0.00858 0.06379 0.00444 -98.16763 -291.43647 1968.41339 0.00236 0.00000 0.00000 0.00000 - C 2.61446 3.86334 10.49530 -0.04126 -0.03199 -0.01779 -547.49614 432.26775 -1161.38670 0.00142 0.00000 0.00000 0.00000 - C 3.98431 3.76999 10.19633 0.01818 0.01036 0.02080 461.00366 399.63287 484.72209 -0.01506 0.00000 0.00000 0.00000 - C 2.43468 -0.10288 -0.39680 -0.06606 -0.01593 0.01778 -530.12380 1225.47558 -410.58639 -0.01547 0.00000 0.00000 0.00000 - C 5.24424 -0.09832 -0.50187 -0.02402 0.03905 -0.00141 -899.90749 -949.08196 572.18346 -0.00297 0.00000 0.00000 0.00000 - C 3.06670 1.16011 -0.39637 0.05157 -0.03545 -0.02611 -610.33567 -271.47042 -208.57820 0.00593 0.00000 0.00000 0.00000 - C 4.52541 1.18169 -0.54332 -0.02672 -0.04202 0.02217 -394.87322 597.45145 -463.53092 -0.01459 0.00000 0.00000 0.00000 - C 6.12387 0.15919 10.27060 0.03353 -0.01905 0.01359 1085.34206 688.40443 362.68347 -0.00785 0.00000 0.00000 0.00000 - C 0.45001 0.08151 10.57146 -0.02009 0.02645 -0.01454 186.85190 -1308.96869 -1125.38175 -0.00312 0.00000 0.00000 0.00000 - C 6.85854 1.39305 10.40083 -0.03424 -0.01428 -0.02557 374.49511 827.29984 733.86859 -0.00099 0.00000 0.00000 0.00000 - C -0.25593 1.32461 10.45056 -0.00090 0.00837 0.01467 398.16410 656.48558 -545.85700 -0.00061 0.00000 0.00000 0.00000 - C 2.36694 2.34750 -0.41862 0.00649 0.01590 0.00582 1029.95133 745.67329 640.73296 0.01867 0.00000 0.00000 0.00000 - C 5.19022 2.38586 -0.41565 0.07471 -0.00576 -0.01299 -278.33878 -827.21259 417.74032 0.00765 0.00000 0.00000 0.00000 - C 3.09268 3.58396 -0.49262 0.01642 0.01132 0.00719 -1468.75516 -1327.95698 76.03659 -0.00773 0.00000 0.00000 0.00000 - C 4.53990 3.61857 -0.50759 -0.03473 -0.01643 0.00617 480.86087 708.81098 -307.95131 0.01016 0.00000 0.00000 0.00000 - C 6.10784 2.62844 10.24700 0.03159 -0.03774 0.01358 1384.81435 -238.75090 -681.84764 -0.00053 0.00000 0.00000 0.00000 - C 0.42600 2.56947 10.49956 0.04241 -0.01958 0.00729 -898.44874 398.91697 384.62089 0.00586 0.00000 0.00000 0.00000 - C 6.86135 3.82073 10.36210 -0.03558 0.02118 -0.01144 97.92513 -175.53481 216.58984 -0.00550 0.00000 0.00000 0.00000 - C -0.25370 3.77413 10.48975 -0.01306 0.02109 0.00460 -51.69494 -488.95561 152.54890 0.01363 0.00000 0.00000 0.00000 -32 -time= 499.000 (fs) Energy= -186.51064 (Hartree) Temperature= 815.039 (Given Temp.= 666.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62734 -0.10769 -0.39524 0.02545 0.00435 0.01379 -230.67462 95.77067 164.92921 0.00352 0.00000 0.00000 0.00000 - C 0.91579 -0.21051 -0.19206 0.08417 0.05336 -0.02909 -168.93349 -471.48601 -620.32225 0.00183 0.00000 0.00000 0.00000 - C 7.40371 1.09263 -0.35089 -0.05786 0.01310 0.00192 -113.98534 605.67210 138.10950 0.00698 0.00000 0.00000 0.00000 - C 0.25511 1.02404 -0.30470 0.02469 0.02258 0.01135 -601.00498 -63.53049 1420.27143 0.02178 0.00000 0.00000 0.00000 - C 1.83762 0.16180 10.51249 0.04873 -0.01869 -0.01160 590.37245 -149.32702 215.18083 0.01444 0.00000 0.00000 0.00000 - C 4.71064 0.09691 10.20581 0.03244 -0.03399 -0.00023 -608.73394 -61.29384 -746.91566 0.01443 0.00000 0.00000 0.00000 - C 2.59393 1.35741 10.32346 -0.01455 0.01661 0.03119 413.35935 -523.48273 -549.32318 -0.02157 0.00000 0.00000 0.00000 - C 4.04813 1.28691 10.24948 -0.06650 0.02767 -0.00379 1538.27800 -844.93613 1928.90583 0.02475 0.00000 0.00000 0.00000 - C 6.69830 2.34173 -0.34015 -0.04613 0.00767 0.00147 117.53017 -1381.13981 -961.48936 -0.02438 0.00000 0.00000 0.00000 - C 0.96942 2.26147 -0.32753 -0.01844 0.03585 0.01222 -1243.11202 539.87018 -306.72900 -0.02865 0.00000 0.00000 0.00000 - C 7.33999 3.60541 -0.21943 0.00395 -0.04082 -0.01828 438.14821 867.22182 -336.83759 0.00838 0.00000 0.00000 0.00000 - C 0.24435 3.53204 -0.19032 -0.00626 -0.04305 -0.00959 -486.78687 -218.47316 -961.74862 0.00770 0.00000 0.00000 0.00000 - C 1.88507 2.61399 10.53357 0.00230 -0.01311 -0.02391 704.00689 849.94973 -666.16568 -0.01992 0.00000 0.00000 0.00000 - C 4.69591 2.50333 10.19291 0.02063 0.06451 0.00078 -66.83365 -35.96619 2089.47084 -0.00354 0.00000 0.00000 0.00000 - C 2.60695 3.86653 10.48233 -0.02700 -0.03415 -0.01494 -750.92561 319.06314 -1297.19303 0.00719 0.00000 0.00000 0.00000 - C 3.98993 3.77463 10.20232 0.00996 0.00302 0.01981 562.12212 464.34600 598.14481 -0.01695 0.00000 0.00000 0.00000 - C 2.42630 -0.09067 -0.40036 -0.06493 -0.03794 0.01710 -837.83170 1221.56385 -356.49267 -0.01782 0.00000 0.00000 0.00000 - C 5.23376 -0.10665 -0.49591 -0.01085 0.05451 -0.00360 -1048.52428 -832.73533 595.92793 -0.00043 0.00000 0.00000 0.00000 - C 3.06246 1.15575 -0.39967 0.05421 -0.02362 -0.02517 -423.25591 -435.94435 -330.18013 0.00790 0.00000 0.00000 0.00000 - C 4.52012 1.18620 -0.54726 -0.02768 -0.05333 0.02361 -528.70508 450.24030 -393.57796 -0.01359 0.00000 0.00000 0.00000 - C 6.13671 0.16562 10.27499 0.01762 -0.02529 0.01162 1283.97681 643.38873 439.18386 -0.01551 0.00000 0.00000 0.00000 - C 0.45112 0.06887 10.55901 -0.01811 0.04254 -0.01184 111.38052 -1264.73760 -1245.54157 -0.00807 0.00000 0.00000 0.00000 - C 6.86103 1.40115 10.40746 -0.02689 -0.02210 -0.02760 248.75201 809.73580 663.50651 0.00496 0.00000 0.00000 0.00000 - C -0.25178 1.33187 10.44545 -0.00113 -0.00425 0.01660 415.05830 726.12251 -511.97679 -0.00321 0.00000 0.00000 0.00000 - C 2.37805 2.35602 -0.41163 -0.02098 -0.00064 0.00517 1111.00715 851.88643 698.69079 0.02024 0.00000 0.00000 0.00000 - C 5.19046 2.37692 -0.41181 0.07435 0.00677 -0.01561 24.14783 -894.59402 384.32072 0.00649 0.00000 0.00000 0.00000 - C 3.07792 3.57047 -0.49151 0.03442 0.03945 0.00604 -1475.34681 -1348.88885 110.49319 -0.00862 0.00000 0.00000 0.00000 - C 4.54349 3.62533 -0.51057 -0.04802 -0.03834 0.00857 358.57261 675.94296 -297.77687 0.00867 0.00000 0.00000 0.00000 - C 6.12375 2.62433 10.24041 0.01112 -0.03045 0.01735 1590.78511 -411.20675 -659.66741 0.00012 0.00000 0.00000 0.00000 - C 0.41835 2.57283 10.50392 0.05793 -0.02444 0.00521 -765.20174 336.61287 435.52715 0.00763 0.00000 0.00000 0.00000 - C 6.86087 3.81978 10.36389 -0.03091 0.02580 -0.01205 -47.88254 -94.76852 179.29608 -0.00472 0.00000 0.00000 0.00000 - C -0.25479 3.76988 10.49155 -0.01584 0.02631 0.00340 -109.75894 -424.87628 179.97910 0.01998 0.00000 0.00000 0.00000 -32 -time= 500.000 (fs) Energy= -186.50335 (Hartree) Temperature= 861.654 (Given Temp.= 666.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62600 -0.10650 -0.39292 0.02038 0.00405 0.01319 -134.45301 119.04947 231.74024 -0.00127 0.00000 0.00000 0.00000 - C 0.91758 -0.21321 -0.19981 0.07720 0.05902 -0.02606 179.33551 -269.10728 -775.00156 0.00079 0.00000 0.00000 0.00000 - C 7.40006 1.09955 -0.34936 -0.05593 -0.00025 0.00213 -365.00417 691.84698 153.26631 0.01409 0.00000 0.00000 0.00000 - C 0.24984 1.02433 -0.28929 0.02858 0.02379 0.00639 -526.74518 28.98575 1540.21988 0.01968 0.00000 0.00000 0.00000 - C 1.84588 0.15944 10.51426 0.03486 -0.01608 -0.01511 826.81723 -236.08223 176.90129 0.01704 0.00000 0.00000 0.00000 - C 4.70562 0.09482 10.19795 0.05436 -0.03586 0.00465 -501.97633 -208.45809 -785.64723 0.01706 0.00000 0.00000 0.00000 - C 2.59766 1.35262 10.31901 -0.01076 0.02314 0.03439 372.60805 -479.52394 -444.87471 -0.02674 0.00000 0.00000 0.00000 - C 4.06147 1.27921 10.26958 -0.08018 0.04151 -0.00750 1334.19207 -770.37468 2010.42649 0.02888 0.00000 0.00000 0.00000 - C 6.69758 2.32754 -0.35019 -0.04549 0.02956 0.00548 -72.04908 -1418.48239 -1003.89181 -0.02418 0.00000 0.00000 0.00000 - C 0.95558 2.26866 -0.33023 -0.00156 0.02715 0.01358 -1384.12387 719.18159 -270.40939 -0.03254 0.00000 0.00000 0.00000 - C 7.34476 3.61279 -0.22374 -0.00826 -0.05253 -0.01966 477.05035 738.06109 -431.33756 0.00515 0.00000 0.00000 0.00000 - C 0.23897 3.52792 -0.20083 -0.00127 -0.03461 -0.00815 -537.91928 -412.00250 -1051.03353 0.01442 0.00000 0.00000 0.00000 - C 1.89257 2.62236 10.52556 -0.00686 -0.02403 -0.02308 749.38903 837.37656 -801.22196 -0.02311 0.00000 0.00000 0.00000 - C 4.69609 2.50569 10.21490 0.03090 0.06102 -0.00310 17.24612 235.67381 2198.45216 -0.00950 0.00000 0.00000 0.00000 - C 2.59792 3.86843 10.46807 -0.00989 -0.03531 -0.01199 -903.33622 190.46047 -1426.11656 0.01273 0.00000 0.00000 0.00000 - C 3.99626 3.77964 10.20944 0.00092 -0.00482 0.01843 632.80608 500.65329 712.38377 -0.01800 0.00000 0.00000 0.00000 - C 2.41474 -0.07944 -0.40338 -0.06076 -0.05716 0.01588 -1155.45521 1122.51214 -302.03849 -0.01921 0.00000 0.00000 0.00000 - C 5.22228 -0.11309 -0.48980 0.00318 0.06713 -0.00547 -1147.55216 -643.76703 610.80150 0.00227 0.00000 0.00000 0.00000 - C 3.06031 1.15017 -0.40421 0.05290 -0.01002 -0.02342 -214.86062 -558.11729 -453.55954 0.00888 0.00000 0.00000 0.00000 - C 4.51339 1.18867 -0.55039 -0.02576 -0.06125 0.02477 -672.78611 246.97022 -313.36649 -0.01183 0.00000 0.00000 0.00000 - C 6.15095 0.17131 10.28010 0.00096 -0.03106 0.00898 1423.60276 568.75579 510.65960 -0.02217 0.00000 0.00000 0.00000 - C 0.45152 0.05738 10.54542 -0.01369 0.05700 -0.00865 40.26325 -1148.35826 -1358.73307 -0.01286 0.00000 0.00000 0.00000 - C 6.86250 1.40872 10.41326 -0.01677 -0.03051 -0.02880 147.36968 757.00939 580.09817 0.01086 0.00000 0.00000 0.00000 - C -0.24747 1.33932 10.44077 -0.00218 -0.01627 0.01811 431.26917 744.84394 -467.49800 -0.00558 0.00000 0.00000 0.00000 - C 2.38883 2.36494 -0.40407 -0.04647 -0.02118 0.00425 1078.29493 892.28574 755.96668 0.02113 0.00000 0.00000 0.00000 - C 5.19386 2.36780 -0.40843 0.06937 0.01757 -0.01835 340.54274 -911.11569 337.61025 0.00404 0.00000 0.00000 0.00000 - C 3.06388 3.55797 -0.49010 0.05160 0.06730 0.00457 -1404.04802 -1249.85520 141.67787 -0.00800 0.00000 0.00000 0.00000 - C 4.54522 3.63080 -0.51333 -0.05766 -0.05871 0.01077 173.14879 547.59839 -276.48760 0.00659 0.00000 0.00000 0.00000 - C 6.14093 2.61872 10.23421 -0.01082 -0.02027 0.02085 1718.41072 -561.06753 -619.46018 0.00082 0.00000 0.00000 0.00000 - C 0.41277 2.57533 10.50872 0.07046 -0.02702 0.00287 -558.29835 250.06215 479.63891 0.00889 0.00000 0.00000 0.00000 - C 6.85906 3.81988 10.36527 -0.02387 0.02840 -0.01217 -181.30945 9.81856 137.31022 -0.00359 0.00000 0.00000 0.00000 - C -0.25662 3.76653 10.49358 -0.01760 0.03024 0.00213 -182.42938 -334.83322 203.52437 0.02527 0.00000 0.00000 0.00000 -32 -time= 501.000 (fs) Energy= -186.49386 (Hartree) Temperature= 888.096 (Given Temp.= 666.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62545 -0.10508 -0.38993 0.01408 0.00306 0.01229 -54.69196 141.99533 298.91955 -0.00626 0.00000 0.00000 0.00000 - C 0.92273 -0.21353 -0.20904 0.06456 0.06030 -0.02229 515.05043 -32.22804 -923.14241 -0.00046 0.00000 0.00000 0.00000 - C 7.39386 1.10679 -0.34766 -0.04855 -0.01525 0.00282 -619.67875 724.49963 169.75492 0.02080 0.00000 0.00000 0.00000 - C 0.24553 1.02565 -0.27287 0.02933 0.02508 0.00079 -431.37182 131.16863 1642.37575 0.01578 0.00000 0.00000 0.00000 - C 1.85603 0.15628 10.51547 0.01830 -0.01244 -0.01849 1014.77248 -315.67147 121.53337 0.01873 0.00000 0.00000 0.00000 - C 4.70266 0.09112 10.18991 0.07104 -0.03255 0.00966 -296.20511 -370.48481 -804.24120 0.01887 0.00000 0.00000 0.00000 - C 2.60111 1.34857 10.31580 -0.00632 0.02823 0.03707 345.21395 -404.88690 -320.89808 -0.03048 0.00000 0.00000 0.00000 - C 4.07207 1.27289 10.29035 -0.08835 0.05319 -0.01146 1059.63488 -632.12686 2076.67700 0.03071 0.00000 0.00000 0.00000 - C 6.69490 2.31392 -0.36049 -0.04492 0.05050 0.00911 -268.20586 -1362.41537 -1029.61116 -0.02217 0.00000 0.00000 0.00000 - C 0.94100 2.27735 -0.33249 0.01435 0.01587 0.01501 -1458.16103 869.23875 -226.05870 -0.03414 0.00000 0.00000 0.00000 - C 7.34941 3.61831 -0.22910 -0.01987 -0.06057 -0.02068 465.34395 551.55550 -535.59949 0.00191 0.00000 0.00000 0.00000 - C 0.23327 3.52213 -0.21220 0.00514 -0.02081 -0.00660 -569.49015 -578.67906 -1136.78319 0.02018 0.00000 0.00000 0.00000 - C 1.90014 2.63012 10.51618 -0.01633 -0.03507 -0.02154 756.88367 776.43064 -938.00920 -0.02503 0.00000 0.00000 0.00000 - C 4.69758 2.51074 10.23782 0.03850 0.05342 -0.00710 148.99182 505.59098 2292.50718 -0.01499 0.00000 0.00000 0.00000 - C 2.58803 3.86894 10.45260 0.00884 -0.03525 -0.00876 -989.24143 50.22317 -1546.40613 0.01786 0.00000 0.00000 0.00000 - C 4.00293 3.78468 10.21769 -0.00799 -0.01276 0.01658 667.55733 504.64366 825.16949 -0.01803 0.00000 0.00000 0.00000 - C 2.40005 -0.07009 -0.40588 -0.05240 -0.07157 0.01412 -1469.09419 935.16276 -249.50025 -0.01939 0.00000 0.00000 0.00000 - C 5.21038 -0.11699 -0.48363 0.01617 0.07470 -0.00705 -1190.01772 -390.83892 617.44141 0.00479 0.00000 0.00000 0.00000 - C 3.06030 1.14389 -0.40995 0.04722 0.00355 -0.02078 -1.27055 -627.75600 -574.83073 0.00884 0.00000 0.00000 0.00000 - C 4.50525 1.18866 -0.55263 -0.02035 -0.06485 0.02569 -814.65239 -0.39457 -223.71732 -0.00943 0.00000 0.00000 0.00000 - C 6.16592 0.17596 10.28583 -0.01551 -0.03591 0.00583 1497.05268 464.92706 573.57991 -0.02723 0.00000 0.00000 0.00000 - C 0.45136 0.04775 10.53080 -0.00766 0.06890 -0.00504 -15.73878 -962.90187 -1461.58039 -0.01719 0.00000 0.00000 0.00000 - C 6.86334 1.41537 10.41813 -0.00469 -0.03928 -0.02914 83.54743 664.68261 486.42116 0.01638 0.00000 0.00000 0.00000 - C -0.24304 1.34644 10.43663 -0.00361 -0.02705 0.01917 443.07305 712.23693 -413.58182 -0.00751 0.00000 0.00000 0.00000 - C 2.39817 2.37340 -0.39597 -0.06800 -0.04323 0.00303 934.07171 846.07303 810.81368 0.02126 0.00000 0.00000 0.00000 - C 5.20037 2.35899 -0.40567 0.05933 0.02548 -0.02126 650.96439 -881.09594 276.34502 0.00059 0.00000 0.00000 0.00000 - C 3.05135 3.54771 -0.48842 0.06648 0.09207 0.00287 -1253.94538 -1025.71888 167.94559 -0.00614 0.00000 0.00000 0.00000 - C 4.54459 3.63406 -0.51577 -0.06259 -0.07442 0.01271 -62.59751 325.65340 -244.34494 0.00381 0.00000 0.00000 0.00000 - C 6.15850 2.61198 10.22860 -0.03271 -0.00742 0.02407 1756.36334 -674.24354 -561.31182 0.00143 0.00000 0.00000 0.00000 - C 0.40990 2.57681 10.51387 0.07897 -0.02679 0.00029 -287.09742 147.81406 515.19855 0.00945 0.00000 0.00000 0.00000 - C 6.85614 3.82118 10.36619 -0.01506 0.02852 -0.01187 -291.23296 130.60746 92.46488 -0.00202 0.00000 0.00000 0.00000 - C -0.25928 3.76430 10.49581 -0.01754 0.03237 0.00076 -265.82810 -223.06140 222.46938 0.02906 0.00000 0.00000 0.00000 -32 -time= 502.000 (fs) Energy= -186.48443 (Hartree) Temperature= 905.766 (Given Temp.= 665.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62548 -0.10346 -0.38628 0.00707 0.00135 0.01110 2.34171 161.56592 364.87529 -0.01090 0.00000 0.00000 0.00000 - C 0.93085 -0.21131 -0.21964 0.04618 0.05751 -0.01780 812.24610 221.38468 -1060.46628 -0.00144 0.00000 0.00000 0.00000 - C 7.38532 1.11373 -0.34577 -0.03630 -0.03070 0.00404 -853.97243 693.77963 189.60763 0.02659 0.00000 0.00000 0.00000 - C 0.24225 1.02808 -0.25565 0.02690 0.02629 -0.00516 -327.36994 243.38569 1722.30773 0.01010 0.00000 0.00000 0.00000 - C 1.86743 0.15245 10.51596 0.00062 -0.00782 -0.02172 1139.54637 -383.02077 48.98179 0.01942 0.00000 0.00000 0.00000 - C 4.70256 0.08586 10.18190 0.08114 -0.02316 0.01492 -9.43707 -525.49197 -800.86407 0.01927 0.00000 0.00000 0.00000 - C 2.60446 1.34553 10.31401 -0.00175 0.03160 0.03918 334.60053 -304.34481 -178.98185 -0.03255 0.00000 0.00000 0.00000 - C 4.07942 1.26852 10.31160 -0.09014 0.06066 -0.01579 735.24073 -436.55079 2125.05523 0.02995 0.00000 0.00000 0.00000 - C 6.69019 2.30180 -0.37088 -0.04359 0.06934 0.01226 -470.74671 -1212.29410 -1039.04897 -0.01842 0.00000 0.00000 0.00000 - C 0.92634 2.28712 -0.33422 0.02913 0.00221 0.01656 -1465.40063 976.89363 -173.04962 -0.03321 0.00000 0.00000 0.00000 - C 7.35344 3.62152 -0.23558 -0.03033 -0.06471 -0.02130 403.00225 321.00089 -648.03514 -0.00148 0.00000 0.00000 0.00000 - C 0.22753 3.51519 -0.22437 0.01181 -0.00272 -0.00496 -574.26891 -693.72007 -1217.67221 0.02483 0.00000 0.00000 0.00000 - C 1.90737 2.63677 10.50545 -0.02553 -0.04576 -0.01930 723.09630 664.25970 -1072.84759 -0.02557 0.00000 0.00000 0.00000 - C 4.70077 2.51829 10.26152 0.04296 0.04236 -0.01117 318.86151 755.19317 2369.37916 -0.01947 0.00000 0.00000 0.00000 - C 2.57805 3.86797 10.43605 0.02793 -0.03384 -0.00521 -997.95454 -96.57441 -1655.56042 0.02238 0.00000 0.00000 0.00000 - C 4.00958 3.78943 10.22703 -0.01581 -0.02022 0.01422 664.90034 474.17651 933.82673 -0.01694 0.00000 0.00000 0.00000 - C 2.38246 -0.06333 -0.40789 -0.03830 -0.07983 0.01166 -1759.25599 675.94410 -201.38212 -0.01813 0.00000 0.00000 0.00000 - C 5.19861 -0.11792 -0.47746 0.02642 0.07514 -0.00838 -1177.08112 -93.01805 616.44179 0.00681 0.00000 0.00000 0.00000 - C 3.06229 1.13747 -0.41685 0.03687 0.01520 -0.01734 198.47069 -641.99688 -689.54140 0.00795 0.00000 0.00000 0.00000 - C 4.49586 1.18591 -0.55388 -0.01117 -0.06369 0.02639 -938.72501 -274.80701 -125.43438 -0.00642 0.00000 0.00000 0.00000 - C 6.18093 0.17930 10.29208 -0.03108 -0.03938 0.00236 1501.26569 334.65928 625.02982 -0.03021 0.00000 0.00000 0.00000 - C 0.45088 0.04059 10.51529 -0.00105 0.07754 -0.00109 -48.86368 -716.30015 -1551.00980 -0.02079 0.00000 0.00000 0.00000 - C 6.86401 1.42066 10.42199 0.00814 -0.04781 -0.02865 67.61040 529.46277 385.83570 0.02121 0.00000 0.00000 0.00000 - C -0.23855 1.35275 10.43312 -0.00491 -0.03597 0.01975 448.46055 631.00121 -351.73854 -0.00879 0.00000 0.00000 0.00000 - C 2.40507 2.38043 -0.38735 -0.08371 -0.06286 0.00130 689.91843 702.63143 861.46149 0.02044 0.00000 0.00000 0.00000 - C 5.20970 2.35085 -0.40368 0.04394 0.03005 -0.02422 932.33984 -814.35702 199.28881 -0.00335 0.00000 0.00000 0.00000 - C 3.04103 3.54087 -0.48654 0.07710 0.11015 0.00124 -1031.12670 -684.00620 187.94881 -0.00369 0.00000 0.00000 0.00000 - C 4.54129 3.63432 -0.51779 -0.06206 -0.08283 0.01437 -330.30694 25.95728 -201.94259 0.00032 0.00000 0.00000 0.00000 - C 6.17549 2.60461 10.22374 -0.05317 0.00735 0.02696 1699.89183 -737.05493 -485.61223 0.00175 0.00000 0.00000 0.00000 - C 0.41023 2.57723 10.51927 0.08278 -0.02370 -0.00251 33.63858 41.35694 540.47552 0.00916 0.00000 0.00000 0.00000 - C 6.85246 3.82376 10.36666 -0.00518 0.02579 -0.01116 -368.52226 257.38056 46.57743 0.00010 0.00000 0.00000 0.00000 - C -0.26280 3.76334 10.49817 -0.01504 0.03236 -0.00061 -352.39990 -96.49623 236.09428 0.03107 0.00000 0.00000 0.00000 -32 -time= 503.000 (fs) Energy= -186.47699 (Hartree) Temperature= 928.617 (Given Temp.= 665.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62580 -0.10172 -0.38201 -0.00024 -0.00096 0.00963 32.34080 174.45047 427.94858 -0.01468 0.00000 0.00000 0.00000 - C 0.94129 -0.20657 -0.23147 0.02193 0.05144 -0.01264 1043.40280 474.27263 -1182.68651 -0.00165 0.00000 0.00000 0.00000 - C 7.37487 1.11968 -0.34362 -0.02067 -0.04491 0.00574 -1045.21640 594.80831 215.10262 0.03089 0.00000 0.00000 0.00000 - C 0.23997 1.03173 -0.23788 0.02178 0.02715 -0.01142 -228.17726 365.30585 1776.82150 0.00286 0.00000 0.00000 0.00000 - C 1.87935 0.14812 10.51555 -0.01651 -0.00258 -0.02484 1192.68061 -433.05015 -40.62048 0.01906 0.00000 0.00000 0.00000 - C 4.70589 0.07940 10.17417 0.08411 -0.00821 0.02075 333.07056 -646.63187 -773.29840 0.01785 0.00000 0.00000 0.00000 - C 2.60788 1.34368 10.31380 0.00244 0.03307 0.04054 342.05643 -184.25317 -21.31474 -0.03281 0.00000 0.00000 0.00000 - C 4.08329 1.26653 10.33312 -0.08542 0.06299 -0.02054 386.90825 -199.51390 2152.51375 0.02670 0.00000 0.00000 0.00000 - C 6.68344 2.29207 -0.38121 -0.04027 0.08471 0.01492 -675.79383 -972.95436 -1033.27966 -0.01321 0.00000 0.00000 0.00000 - C 0.91227 2.29742 -0.33533 0.04282 -0.01322 0.01810 -1407.22924 1029.54933 -110.73611 -0.02964 0.00000 0.00000 0.00000 - C 7.35637 3.62214 -0.24325 -0.03909 -0.06518 -0.02149 292.68987 61.75780 -766.75886 -0.00509 0.00000 0.00000 0.00000 - C 0.22203 3.50784 -0.23730 0.01740 0.01803 -0.00329 -549.79214 -735.95485 -1292.59889 0.02817 0.00000 0.00000 0.00000 - C 1.91384 2.64177 10.49343 -0.03381 -0.05539 -0.01653 647.25589 500.32398 -1201.96416 -0.02468 0.00000 0.00000 0.00000 - C 4.70591 2.52797 10.28579 0.04413 0.02871 -0.01530 514.57502 967.68405 2427.18401 -0.02261 0.00000 0.00000 0.00000 - C 2.56881 3.86553 10.41854 0.04587 -0.03098 -0.00126 -924.11151 -243.85199 -1750.92079 0.02609 0.00000 0.00000 0.00000 - C 4.01586 3.79352 10.23738 -0.02178 -0.02636 0.01132 627.58134 409.72958 1035.32320 -0.01472 0.00000 0.00000 0.00000 - C 2.36247 -0.05965 -0.40950 -0.01708 -0.08137 0.00846 -1999.07975 368.51887 -161.02131 -0.01516 0.00000 0.00000 0.00000 - C 5.18744 -0.11572 -0.47138 0.03311 0.06731 -0.00961 -1117.55305 220.42528 608.37205 0.00800 0.00000 0.00000 0.00000 - C 3.06592 1.13141 -0.42478 0.02185 0.02376 -0.01305 363.11165 -606.19502 -793.38253 0.00651 0.00000 0.00000 0.00000 - C 4.48558 1.18035 -0.55408 0.00155 -0.05799 0.02676 -1027.53514 -556.15031 -19.45858 -0.00279 0.00000 0.00000 0.00000 - C 6.19530 0.18113 10.29871 -0.04532 -0.04100 -0.00128 1436.45673 183.06044 662.69367 -0.03085 0.00000 0.00000 0.00000 - C 0.45032 0.03639 10.49905 0.00520 0.08234 0.00307 -55.47096 -420.34801 -1624.32299 -0.02344 0.00000 0.00000 0.00000 - C 6.86506 1.42417 10.42481 0.02028 -0.05501 -0.02752 105.03163 350.89356 281.84682 0.02505 0.00000 0.00000 0.00000 - C -0.23408 1.35782 10.43028 -0.00555 -0.04243 0.01984 447.60774 506.94290 -283.83771 -0.00919 0.00000 0.00000 0.00000 - C 2.40874 2.38511 -0.37830 -0.09196 -0.07572 -0.00122 366.72770 468.13984 905.12676 0.01824 0.00000 0.00000 0.00000 - C 5.22129 2.34362 -0.40262 0.02330 0.03157 -0.02702 1159.38369 -723.44492 105.77948 -0.00720 0.00000 0.00000 0.00000 - C 3.03352 3.53838 -0.48452 0.08140 0.11769 0.00010 -750.97242 -248.80050 201.54046 -0.00151 0.00000 0.00000 0.00000 - C 4.53522 3.63109 -0.51929 -0.05585 -0.08235 0.01580 -607.19191 -322.92879 -150.15208 -0.00375 0.00000 0.00000 0.00000 - C 6.19100 2.59722 10.21981 -0.07080 0.02266 0.02957 1550.53421 -738.64784 -393.20291 0.00159 0.00000 0.00000 0.00000 - C 0.41408 2.57666 10.52481 0.08152 -0.01813 -0.00552 384.98486 -56.93699 553.82405 0.00789 0.00000 0.00000 0.00000 - C 6.84839 3.82754 10.36667 0.00514 0.02008 -0.01014 -406.72102 377.79783 1.48615 0.00289 0.00000 0.00000 0.00000 - C -0.26711 3.76370 10.50061 -0.00962 0.03037 -0.00198 -431.55512 36.00196 243.99359 0.03118 0.00000 0.00000 0.00000 -32 -time= 504.000 (fs) Energy= -186.47225 (Hartree) Temperature= 966.091 (Given Temp.= 665.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62613 -0.09994 -0.37714 -0.00750 -0.00388 0.00796 32.67825 177.66091 486.48938 -0.01716 0.00000 0.00000 0.00000 - C 0.95308 -0.19946 -0.24433 -0.00810 0.04291 -0.00672 1179.58276 711.18043 -1285.41931 -0.00070 0.00000 0.00000 0.00000 - C 7.36311 1.12398 -0.34113 -0.00380 -0.05573 0.00779 -1176.08874 430.09040 248.33895 0.03326 0.00000 0.00000 0.00000 - C 0.23851 1.03668 -0.21985 0.01484 0.02731 -0.01790 -145.75778 495.15588 1802.81732 -0.00549 0.00000 0.00000 0.00000 - C 1.89108 0.14350 10.51408 -0.03157 0.00276 -0.02782 1172.83751 -462.02448 -147.14218 0.01765 0.00000 0.00000 0.00000 - C 4.71291 0.07232 10.16699 0.08012 0.01018 0.02721 702.00611 -708.29251 -718.02196 0.01445 0.00000 0.00000 0.00000 - C 2.61154 1.34316 10.31529 0.00565 0.03246 0.04113 366.64552 -52.38811 148.91420 -0.03131 0.00000 0.00000 0.00000 - C 4.08371 1.26711 10.35468 -0.07477 0.06039 -0.02565 42.54224 58.00224 2155.73898 0.02139 0.00000 0.00000 0.00000 - C 6.67470 2.28551 -0.39135 -0.03341 0.09498 0.01705 -873.97862 -656.03971 -1013.46963 -0.00699 0.00000 0.00000 0.00000 - C 0.89942 2.30759 -0.33572 0.05531 -0.02935 0.01956 -1285.24539 1016.73011 -38.97681 -0.02359 0.00000 0.00000 0.00000 - C 7.35777 3.62003 -0.25214 -0.04563 -0.06229 -0.02121 139.93931 -210.77194 -889.47523 -0.00886 0.00000 0.00000 0.00000 - C 0.21704 3.50093 -0.25091 0.02076 0.03940 -0.00166 -499.30054 -690.59311 -1360.44940 0.02987 0.00000 0.00000 0.00000 - C 1.91916 2.64464 10.48021 -0.04035 -0.06308 -0.01321 531.61691 287.41816 -1321.91826 -0.02234 0.00000 0.00000 0.00000 - C 4.71313 2.53926 10.31043 0.04214 0.01352 -0.01932 722.36435 1129.25906 2463.99743 -0.02423 0.00000 0.00000 0.00000 - C 2.56111 3.86168 10.40025 0.06129 -0.02677 0.00299 -769.06754 -384.81938 -1829.34069 0.02870 0.00000 0.00000 0.00000 - C 4.02148 3.79668 10.24865 -0.02520 -0.03034 0.00794 561.88582 315.55045 1126.34527 -0.01153 0.00000 0.00000 0.00000 - C 2.34092 -0.05924 -0.41082 0.01218 -0.07650 0.00443 -2154.65136 40.44303 -132.03055 -0.01025 0.00000 0.00000 0.00000 - C 5.17719 -0.11058 -0.46545 0.03632 0.05149 -0.01080 -1024.46285 513.71184 593.21444 0.00825 0.00000 0.00000 0.00000 - C 3.07062 1.12610 -0.43360 0.00268 0.02880 -0.00803 470.52114 -531.21902 -881.61125 0.00474 0.00000 0.00000 0.00000 - C 4.47494 1.17211 -0.55315 0.01695 -0.04838 0.02673 -1063.88292 -824.16569 92.70333 0.00136 0.00000 0.00000 0.00000 - C 6.20835 0.18131 10.30556 -0.05771 -0.04039 -0.00490 1305.16739 17.64001 684.98300 -0.02908 0.00000 0.00000 0.00000 - C 0.44996 0.03548 10.48226 0.01044 0.08288 0.00733 -35.81667 -90.36709 -1679.18891 -0.02495 0.00000 0.00000 0.00000 - C 6.86701 1.42550 10.42658 0.03023 -0.05966 -0.02611 195.05283 133.35103 177.46365 0.02755 0.00000 0.00000 0.00000 - C -0.22965 1.36131 10.42816 -0.00519 -0.04596 0.01947 442.91258 348.99484 -211.95343 -0.00854 0.00000 0.00000 0.00000 - C 2.40868 2.38679 -0.36892 -0.09197 -0.07865 -0.00482 -6.07720 168.09029 937.77470 0.01429 0.00000 0.00000 0.00000 - C 5.23435 2.33741 -0.40266 -0.00201 0.03083 -0.02943 1306.15253 -620.43607 -3.84647 -0.01029 0.00000 0.00000 0.00000 - C 3.02914 3.54076 -0.48242 0.07801 0.11219 -0.00015 -438.75128 237.55554 210.39765 -0.00029 0.00000 0.00000 0.00000 - C 4.52654 3.62425 -0.52019 -0.04464 -0.07320 0.01705 -868.27840 -684.02524 -89.74646 -0.00815 0.00000 0.00000 0.00000 - C 6.20416 2.59048 10.21696 -0.08429 0.03656 0.03210 1316.47667 -673.86303 -284.82458 0.00080 0.00000 0.00000 0.00000 - C 0.42153 2.57530 10.53035 0.07514 -0.01089 -0.00871 745.15329 -135.83473 553.65865 0.00565 0.00000 0.00000 0.00000 - C 6.84437 3.83232 10.36626 0.01529 0.01157 -0.00888 -402.01073 478.30510 -41.25760 0.00643 0.00000 0.00000 0.00000 - C -0.27202 3.76535 10.50307 -0.00130 0.02686 -0.00345 -490.16520 165.70081 245.83578 0.02937 0.00000 0.00000 0.00000 -32 -time= 505.000 (fs) Energy= -186.46953 (Hartree) Temperature= 1018.233 (Given Temp.= 664.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62615 -0.09826 -0.37175 -0.01440 -0.00726 0.00599 2.35312 168.22307 538.96408 -0.01820 0.00000 0.00000 0.00000 - C 0.96500 -0.19026 -0.25796 -0.04329 0.03286 -0.00014 1191.28412 919.65828 -1363.69321 0.00153 0.00000 0.00000 0.00000 - C 7.35073 1.12610 -0.33823 0.01212 -0.06113 0.00987 -1237.78617 211.90908 290.83086 0.03341 0.00000 0.00000 0.00000 - C 0.23763 1.04298 -0.20188 0.00703 0.02628 -0.02450 -88.84026 629.47609 1797.43362 -0.01427 0.00000 0.00000 0.00000 - C 1.90194 0.13882 10.51138 -0.04338 0.00751 -0.03065 1085.36853 -468.34152 -270.09481 0.01529 0.00000 0.00000 0.00000 - C 4.72358 0.06539 10.16068 0.06980 0.02902 0.03414 1066.97837 -692.92632 -631.23679 0.00918 0.00000 0.00000 0.00000 - C 2.61559 1.34398 10.31857 0.00743 0.02971 0.04087 404.71886 82.40301 328.07428 -0.02824 0.00000 0.00000 0.00000 - C 4.08100 1.27025 10.37599 -0.05927 0.05416 -0.03104 -270.94437 314.78443 2131.37517 0.01471 0.00000 0.00000 0.00000 - C 6.66421 2.28269 -0.40116 -0.02182 0.09854 0.01876 -1048.72956 -281.21251 -980.96519 -0.00026 0.00000 0.00000 0.00000 - C 0.88840 2.31691 -0.33530 0.06601 -0.04437 0.02098 -1102.04757 932.53311 41.95050 -0.01556 0.00000 0.00000 0.00000 - C 7.35730 3.61521 -0.26227 -0.04940 -0.05640 -0.02049 -46.92153 -481.52503 -1013.43391 -0.01254 0.00000 0.00000 0.00000 - C 0.21273 3.49542 -0.26511 0.02145 0.05913 -0.00014 -431.19547 -551.36248 -1420.31069 0.02955 0.00000 0.00000 0.00000 - C 1.92298 2.64497 10.46592 -0.04429 -0.06774 -0.00951 382.20526 32.70278 -1428.95145 -0.01865 0.00000 0.00000 0.00000 - C 4.72242 2.55156 10.33521 0.03717 -0.00201 -0.02293 928.06358 1230.10560 2478.30462 -0.02421 0.00000 0.00000 0.00000 - C 2.55571 3.85656 10.38137 0.07282 -0.02152 0.00733 -540.60370 -512.62702 -1887.81526 0.02992 0.00000 0.00000 0.00000 - C 4.02625 3.79868 10.26068 -0.02566 -0.03130 0.00422 477.49546 199.94212 1203.58276 -0.00768 0.00000 0.00000 0.00000 - C 2.31905 -0.06205 -0.41201 0.04888 -0.06630 -0.00034 -2187.03559 -280.41505 -118.48905 -0.00336 0.00000 0.00000 0.00000 - C 5.16808 -0.10308 -0.45974 0.03708 0.02937 -0.01185 -911.16789 750.69506 570.76244 0.00768 0.00000 0.00000 0.00000 - C 3.07562 1.12179 -0.44310 -0.01926 0.03073 -0.00250 500.09606 -430.47242 -949.72396 0.00265 0.00000 0.00000 0.00000 - C 4.46461 1.16151 -0.55106 0.03341 -0.03565 0.02615 -1033.74773 -1060.09078 208.97183 0.00586 0.00000 0.00000 0.00000 - C 6.21948 0.17979 10.31247 -0.06774 -0.03724 -0.00834 1112.65850 -151.90268 690.95478 -0.02501 0.00000 0.00000 0.00000 - C 0.45003 0.03804 10.46512 0.01433 0.07907 0.01169 6.79946 255.45226 -1713.52932 -0.02522 0.00000 0.00000 0.00000 - C 6.87031 1.42437 10.42732 0.03663 -0.06046 -0.02468 330.05769 -112.95259 74.31499 0.02832 0.00000 0.00000 0.00000 - C -0.22527 1.36300 10.42678 -0.00371 -0.04622 0.01867 438.25453 168.82594 -138.13835 -0.00670 0.00000 0.00000 0.00000 - C 2.40474 2.38522 -0.35938 -0.08413 -0.07121 -0.00951 -393.93726 -156.86762 953.90075 0.00853 0.00000 0.00000 0.00000 - C 5.24784 2.33227 -0.40394 -0.03087 0.02876 -0.03114 1348.44502 -514.59070 -128.04835 -0.01210 0.00000 0.00000 0.00000 - C 3.02787 3.54796 -0.48024 0.06697 0.09373 0.00070 -126.97875 719.62678 217.92814 -0.00035 0.00000 0.00000 0.00000 - C 4.51563 3.61406 -0.52041 -0.02970 -0.05704 0.01802 -1090.16791 -1019.13068 -21.36940 -0.01258 0.00000 0.00000 0.00000 - C 6.21429 2.58502 10.21536 -0.09241 0.04695 0.03481 1012.36201 -545.94671 -160.57101 -0.00073 0.00000 0.00000 0.00000 - C 0.43244 2.57343 10.53573 0.06399 -0.00320 -0.01205 1090.83870 -186.99864 538.46010 0.00254 0.00000 0.00000 0.00000 - C 6.84084 3.83778 10.36546 0.02472 0.00075 -0.00744 -353.17919 545.66111 -80.29809 0.01073 0.00000 0.00000 0.00000 - C -0.27716 3.76821 10.50548 0.00949 0.02251 -0.00507 -514.69634 285.36404 240.85993 0.02573 0.00000 0.00000 0.00000 -32 -time= 506.000 (fs) Energy= -186.46735 (Hartree) Temperature= 1076.333 (Given Temp.= 664.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62557 -0.09682 -0.36592 -0.02060 -0.01106 0.00388 -58.14783 143.63314 583.29379 -0.01792 0.00000 0.00000 0.00000 - C 0.97551 -0.17936 -0.27209 -0.08123 0.02218 0.00676 1051.37192 1090.51471 -1412.63503 0.00474 0.00000 0.00000 0.00000 - C 7.33843 1.12572 -0.33480 0.02532 -0.05980 0.01170 -1230.67133 -37.79040 342.67262 0.03137 0.00000 0.00000 0.00000 - C 0.23700 1.05060 -0.18430 -0.00088 0.02371 -0.03102 -62.41926 762.36861 1758.08727 -0.02259 0.00000 0.00000 0.00000 - C 1.91135 0.13428 10.50730 -0.05117 0.01116 -0.03330 941.33264 -453.34543 -408.62506 0.01212 0.00000 0.00000 0.00000 - C 4.73757 0.05943 10.15558 0.05411 0.04543 0.04121 1398.51085 -595.36854 -509.96337 0.00247 0.00000 0.00000 0.00000 - C 2.62009 1.34609 10.32369 0.00744 0.02485 0.03966 450.31651 210.34880 511.70706 -0.02387 0.00000 0.00000 0.00000 - C 4.07570 1.27579 10.39676 -0.04025 0.04589 -0.03633 -529.96685 553.82063 2076.36172 0.00741 0.00000 0.00000 0.00000 - C 6.65243 2.28393 -0.41052 -0.00539 0.09443 0.02013 -1177.73242 123.46809 -936.80761 0.00641 0.00000 0.00000 0.00000 - C 0.87976 2.32470 -0.33398 0.07395 -0.05613 0.02223 -863.37686 778.88672 131.72420 -0.00635 0.00000 0.00000 0.00000 - C 7.35473 3.60785 -0.27363 -0.05008 -0.04779 -0.01924 -256.43760 -735.92717 -1135.55503 -0.01580 0.00000 0.00000 0.00000 - C 0.20916 3.49219 -0.27982 0.01970 0.07484 0.00123 -356.23970 -322.10265 -1471.26295 0.02700 0.00000 0.00000 0.00000 - C 1.92507 2.64246 10.45073 -0.04487 -0.06835 -0.00555 209.38021 -251.17550 -1519.63587 -0.01377 0.00000 0.00000 0.00000 - C 4.73359 2.56422 10.35991 0.02950 -0.01683 -0.02592 1117.36681 1265.25814 2469.73260 -0.02251 0.00000 0.00000 0.00000 - C 2.55318 3.85034 10.36213 0.07954 -0.01563 0.01176 -253.34494 -621.36078 -1923.89259 0.02948 0.00000 0.00000 0.00000 - C 4.03012 3.79943 10.27332 -0.02293 -0.02887 0.00016 386.45360 75.33397 1264.02463 -0.00361 0.00000 0.00000 0.00000 - C 2.29846 -0.06774 -0.41325 0.09001 -0.05243 -0.00541 -2058.89044 -569.32956 -124.08722 0.00503 0.00000 0.00000 0.00000 - C 5.16020 -0.09407 -0.45433 0.03670 0.00354 -0.01263 -787.45011 900.87476 541.16808 0.00670 0.00000 0.00000 0.00000 - C 3.07999 1.11863 -0.45304 -0.04161 0.03026 0.00322 436.79032 -316.44224 -993.91146 0.00025 0.00000 0.00000 0.00000 - C 4.45531 1.14903 -0.54780 0.04876 -0.02064 0.02498 -929.82188 -1247.69345 326.42307 0.01048 0.00000 0.00000 0.00000 - C 6.22815 0.17665 10.31927 -0.07474 -0.03155 -0.01138 867.09122 -313.99514 680.39320 -0.01892 0.00000 0.00000 0.00000 - C 0.45070 0.04401 10.44787 0.01694 0.07104 0.01613 67.35660 597.20064 -1725.06455 -0.02420 0.00000 0.00000 0.00000 - C 6.87527 1.42066 10.42705 0.03848 -0.05655 -0.02350 495.88991 -371.37370 -26.88487 0.02702 0.00000 0.00000 0.00000 - C -0.22088 1.36281 10.42613 -0.00126 -0.04299 0.01748 438.18676 -19.67677 -64.47083 -0.00364 0.00000 0.00000 0.00000 - C 2.39712 2.38060 -0.34991 -0.07026 -0.05585 -0.01498 -761.90903 -462.09181 947.74598 0.00137 0.00000 0.00000 0.00000 - C 5.26050 2.32815 -0.40657 -0.06148 0.02603 -0.03188 1266.35673 -411.81815 -263.61179 -0.01244 0.00000 0.00000 0.00000 - C 3.02937 3.55935 -0.47795 0.04989 0.06533 0.00243 150.33779 1139.55655 228.59896 -0.00152 0.00000 0.00000 0.00000 - C 4.50310 3.60111 -0.51987 -0.01272 -0.03658 0.01860 -1253.81524 -1295.28862 53.73539 -0.01673 0.00000 0.00000 0.00000 - C 6.22088 2.58134 10.21516 -0.09433 0.05221 0.03790 659.40635 -367.75021 -19.76878 -0.00299 0.00000 0.00000 0.00000 - C 0.44643 2.57136 10.54080 0.04856 0.00390 -0.01543 1398.75856 -207.08839 506.87068 -0.00116 0.00000 0.00000 0.00000 - C 6.83822 3.84346 10.36431 0.03298 -0.01161 -0.00592 -261.67231 568.14873 -114.45446 0.01568 0.00000 0.00000 0.00000 - C -0.28209 3.77211 10.50776 0.02200 0.01799 -0.00696 -493.01098 390.20504 228.09222 0.02049 0.00000 0.00000 0.00000 -32 -time= 507.000 (fs) Energy= -186.46477 (Hartree) Temperature= 1129.516 (Given Temp.= 664.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62410 -0.09581 -0.35974 -0.02581 -0.01526 0.00162 -146.52089 101.68807 617.96341 -0.01672 0.00000 0.00000 0.00000 - C 0.98294 -0.16718 -0.28638 -0.11681 0.01179 0.01336 743.36030 1218.03634 -1428.76628 0.00813 0.00000 0.00000 0.00000 - C 7.32679 1.12282 -0.33077 0.03488 -0.05174 0.01300 -1163.12769 -290.15723 402.61867 0.02740 0.00000 0.00000 0.00000 - C 0.23632 1.05946 -0.16746 -0.00831 0.01931 -0.03718 -68.07367 885.94768 1683.23866 -0.02941 0.00000 0.00000 0.00000 - C 1.91891 0.13007 10.50168 -0.05458 0.01327 -0.03574 756.11583 -420.77904 -561.35227 0.00831 0.00000 0.00000 0.00000 - C 4.75427 0.05520 10.15205 0.03405 0.05734 0.04793 1669.83300 -423.34826 -352.96850 -0.00502 0.00000 0.00000 0.00000 - C 2.62505 1.34930 10.33063 0.00546 0.01798 0.03748 495.74544 321.31475 694.40943 -0.01851 0.00000 0.00000 0.00000 - C 4.06855 1.28343 10.41665 -0.01908 0.03693 -0.04109 -715.72698 763.99565 1989.23038 0.00006 0.00000 0.00000 0.00000 - C 6.64006 2.28917 -0.41934 0.01442 0.08273 0.02125 -1237.48723 523.90573 -881.80852 0.01256 0.00000 0.00000 0.00000 - C 0.87396 2.33038 -0.33169 0.07801 -0.06225 0.02325 -580.02795 567.68953 229.25135 0.00310 0.00000 0.00000 0.00000 - C 7.34999 3.59826 -0.28615 -0.04752 -0.03663 -0.01747 -474.85557 -959.84539 -1252.17719 -0.01821 0.00000 0.00000 0.00000 - C 0.20632 3.49202 -0.29495 0.01635 0.08444 0.00241 -284.72424 -17.96082 -1512.47136 0.02230 0.00000 0.00000 0.00000 - C 1.92535 2.63700 10.43482 -0.04142 -0.06422 -0.00147 27.53783 -546.15767 -1590.87054 -0.00796 0.00000 0.00000 0.00000 - C 4.74635 2.57656 10.38429 0.01931 -0.02999 -0.02854 1276.45995 1234.43225 2438.74030 -0.01921 0.00000 0.00000 0.00000 - C 2.55390 3.84328 10.34278 0.08099 -0.00973 0.01635 72.69552 -706.62659 -1935.15070 0.02720 0.00000 0.00000 0.00000 - C 4.03314 3.79900 10.28637 -0.01720 -0.02317 -0.00416 302.32305 -43.54314 1304.56005 0.00025 0.00000 0.00000 0.00000 - C 2.28101 -0.07581 -0.41475 0.12927 -0.03663 -0.01007 -1745.79787 -807.47147 -150.72796 0.01386 0.00000 0.00000 0.00000 - C 5.15362 -0.08463 -0.44928 0.03640 -0.02318 -0.01304 -658.17204 944.11091 505.18793 0.00574 0.00000 0.00000 0.00000 - C 3.08275 1.11664 -0.46315 -0.06137 0.02820 0.00881 275.79476 -199.33549 -1011.72082 -0.00231 0.00000 0.00000 0.00000 - C 4.44777 1.13530 -0.54338 0.06047 -0.00413 0.02320 -754.35208 -1373.73606 441.61508 0.01488 0.00000 0.00000 0.00000 - C 6.23395 0.17209 10.32581 -0.07797 -0.02368 -0.01389 580.52095 -456.43074 654.02803 -0.01126 0.00000 0.00000 0.00000 - C 0.45211 0.05315 10.43076 0.01849 0.05908 0.02058 140.60684 914.36549 -1711.70671 -0.02189 0.00000 0.00000 0.00000 - C 6.88200 1.41445 10.42579 0.03547 -0.04790 -0.02266 673.11104 -620.59485 -126.42428 0.02350 0.00000 0.00000 0.00000 - C -0.21642 1.36080 10.42620 0.00187 -0.03640 0.01601 446.68700 -200.87758 6.90861 0.00053 0.00000 0.00000 0.00000 - C 2.38631 2.37349 -0.34076 -0.05283 -0.03672 -0.02070 -1080.98894 -711.21750 914.71519 -0.00643 0.00000 0.00000 0.00000 - C 5.27098 2.32499 -0.41063 -0.09128 0.02299 -0.03148 1048.06529 -315.48741 -405.79488 -0.01157 0.00000 0.00000 0.00000 - C 3.03302 3.57385 -0.47549 0.02946 0.03176 0.00465 364.59231 1449.84581 245.99832 -0.00309 0.00000 0.00000 0.00000 - C 4.48963 3.58621 -0.51853 0.00466 -0.01462 0.01865 -1346.78389 -1489.74684 133.55670 -0.02024 0.00000 0.00000 0.00000 - C 6.22372 2.57974 10.21655 -0.08966 0.05154 0.04126 284.03222 -160.10858 138.76393 -0.00576 0.00000 0.00000 0.00000 - C 0.46290 2.56939 10.54538 0.02967 0.00960 -0.01874 1646.79013 -197.25540 458.03536 -0.00511 0.00000 0.00000 0.00000 - C 6.83691 3.84883 10.36288 0.03956 -0.02446 -0.00439 -131.44513 537.28653 -142.93095 0.02096 0.00000 0.00000 0.00000 - C -0.28626 3.77689 10.50982 0.03515 0.01382 -0.00913 -416.18732 478.06133 206.04956 0.01392 0.00000 0.00000 0.00000 -32 -time= 508.000 (fs) Energy= -186.46204 (Hartree) Temperature= 1172.823 (Given Temp.= 663.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.62152 -0.09540 -0.35332 -0.02966 -0.01959 -0.00077 -258.67292 40.47760 641.47935 -0.01499 0.00000 0.00000 0.00000 - C 0.98568 -0.15417 -0.30049 -0.14234 0.00247 0.01876 273.99473 1300.42220 -1411.49016 0.01055 0.00000 0.00000 0.00000 - C 7.31631 1.11767 -0.32609 0.04072 -0.03812 0.01360 -1048.50049 -514.84296 468.01226 0.02208 0.00000 0.00000 0.00000 - C 0.23527 1.06937 -0.15173 -0.01501 0.01297 -0.04263 -104.76395 990.87136 1573.03361 -0.03367 0.00000 0.00000 0.00000 - C 1.92439 0.12631 10.49442 -0.05365 0.01379 -0.03786 547.85107 -376.59050 -726.33537 0.00409 0.00000 0.00000 0.00000 - C 4.77284 0.05325 10.15043 0.01071 0.06396 0.05381 1857.76461 -194.53041 -161.68362 -0.01248 0.00000 0.00000 0.00000 - C 2.63037 1.35335 10.33933 0.00163 0.00943 0.03435 532.02676 405.36822 870.29441 -0.01251 0.00000 0.00000 0.00000 - C 4.06040 1.29283 10.43536 0.00291 0.02818 -0.04473 -815.08921 939.44833 1870.94448 -0.00701 0.00000 0.00000 0.00000 - C 6.62795 2.29802 -0.42751 0.03428 0.06453 0.02214 -1210.60933 884.79552 -816.65393 0.01782 0.00000 0.00000 0.00000 - C 0.87128 2.33360 -0.32836 0.07718 -0.06110 0.02380 -268.84797 322.19772 332.86934 0.01192 0.00000 0.00000 0.00000 - C 7.34312 3.58686 -0.29974 -0.04162 -0.02300 -0.01515 -686.86115 -1139.38223 -1359.32599 -0.01918 0.00000 0.00000 0.00000 - C 0.20408 3.49537 -0.31038 0.01245 0.08655 0.00350 -223.92568 335.40113 -1543.38102 0.01579 0.00000 0.00000 0.00000 - C 1.92389 2.62870 10.41842 -0.03365 -0.05528 0.00248 -145.28692 -830.09345 -1640.16522 -0.00147 0.00000 0.00000 0.00000 - C 4.76027 2.58798 10.40815 0.00686 -0.04069 -0.03076 1391.95636 1142.18382 2385.22200 -0.01452 0.00000 0.00000 0.00000 - C 2.55804 3.83561 10.32359 0.07716 -0.00425 0.02121 414.06270 -766.55078 -1919.08606 0.02299 0.00000 0.00000 0.00000 - C 4.03552 3.79758 10.29959 -0.00898 -0.01496 -0.00859 238.44324 -141.81666 1322.45597 0.00355 0.00000 0.00000 0.00000 - C 2.26849 -0.08564 -0.41672 0.15793 -0.02032 -0.01341 -1251.38970 -982.84202 -197.01155 0.02166 0.00000 0.00000 0.00000 - C 5.14839 -0.07590 -0.44463 0.03669 -0.04850 -0.01296 -523.47189 872.52989 464.23662 0.00509 0.00000 0.00000 0.00000 - C 3.08301 1.11577 -0.47317 -0.07540 0.02492 0.01394 26.09950 -86.55619 -1002.22434 -0.00495 0.00000 0.00000 0.00000 - C 4.44255 1.12101 -0.53787 0.06624 0.01318 0.02086 -521.38792 -1428.29217 550.79594 0.01880 0.00000 0.00000 0.00000 - C 6.23665 0.16641 10.33195 -0.07654 -0.01439 -0.01572 269.48040 -568.04159 613.54733 -0.00256 0.00000 0.00000 0.00000 - C 0.45433 0.06502 10.41404 0.01949 0.04371 0.02480 221.88806 1186.71301 -1671.87475 -0.01837 0.00000 0.00000 0.00000 - C 6.89040 1.40607 10.42354 0.02795 -0.03551 -0.02194 839.95736 -838.15257 -224.82321 0.01787 0.00000 0.00000 0.00000 - C -0.21175 1.35721 10.42694 0.00500 -0.02666 0.01437 466.62676 -358.84919 74.17673 0.00553 0.00000 0.00000 0.00000 - C 2.37299 2.36464 -0.33223 -0.03413 -0.01761 -0.02610 -1331.69957 -884.37258 852.73670 -0.01392 0.00000 0.00000 0.00000 - C 5.27792 2.32272 -0.41612 -0.11696 0.01963 -0.02997 693.95475 -227.70179 -548.71800 -0.01007 0.00000 0.00000 0.00000 - C 3.03800 3.59007 -0.47277 0.00852 -0.00237 0.00686 497.90164 1622.21612 272.15781 -0.00413 0.00000 0.00000 0.00000 - C 4.47599 3.57029 -0.51638 0.02112 0.00647 0.01805 -1363.76753 -1591.40049 215.33333 -0.02280 0.00000 0.00000 0.00000 - C 6.22288 2.58026 10.21970 -0.07865 0.04543 0.04450 -84.01161 51.53648 315.40152 -0.00863 0.00000 0.00000 0.00000 - C 0.48105 2.56776 10.54930 0.00817 0.01351 -0.02176 1815.72851 -162.40031 391.90778 -0.00892 0.00000 0.00000 0.00000 - C 6.83722 3.85332 10.36123 0.04404 -0.03647 -0.00287 30.75019 449.34208 -165.18819 0.02598 0.00000 0.00000 0.00000 - C -0.28906 3.78238 10.51155 0.04771 0.01021 -0.01164 -280.20083 548.91242 173.35622 0.00644 0.00000 0.00000 0.00000 -32 -time= 509.000 (fs) Energy= -186.46019 (Hartree) Temperature= 1209.327 (Given Temp.= 663.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.61763 -0.09581 -0.34680 -0.03176 -0.02375 -0.00321 -388.44448 -40.54624 652.52962 -0.01314 0.00000 0.00000 0.00000 - C 0.98253 -0.14078 -0.31414 -0.15052 -0.00560 0.02231 -315.00528 1339.69084 -1364.50132 0.01101 0.00000 0.00000 0.00000 - C 7.30729 1.11082 -0.32074 0.04313 -0.02108 0.01350 -901.62579 -685.68603 535.27237 0.01610 0.00000 0.00000 0.00000 - C 0.23357 1.08004 -0.13744 -0.02081 0.00503 -0.04718 -169.87433 1067.14589 1429.80033 -0.03470 0.00000 0.00000 0.00000 - C 1.92775 0.12303 10.48541 -0.04871 0.01295 -0.03945 335.74267 -327.32534 -900.79543 -0.00030 0.00000 0.00000 0.00000 - C 4.79228 0.05394 10.15103 -0.01487 0.06561 0.05845 1943.86452 68.52667 59.65100 -0.01909 0.00000 0.00000 0.00000 - C 2.63588 1.35789 10.34967 -0.00365 -0.00039 0.03031 550.66374 453.78867 1033.24988 -0.00627 0.00000 0.00000 0.00000 - C 4.05218 1.30361 10.45261 0.02442 0.01999 -0.04696 -821.08123 1078.15616 1725.58508 -0.01357 0.00000 0.00000 0.00000 - C 6.61701 2.30976 -0.43493 0.04971 0.04142 0.02278 -1094.28089 1174.24781 -742.29956 0.02194 0.00000 0.00000 0.00000 - C 0.87175 2.33434 -0.32396 0.07100 -0.05227 0.02357 47.82031 73.93188 439.76605 0.01939 0.00000 0.00000 0.00000 - C 7.33436 3.57425 -0.31427 -0.03254 -0.00697 -0.01228 -876.18222 -1260.93122 -1452.94489 -0.01819 0.00000 0.00000 0.00000 - C 0.20231 3.50242 -0.32601 0.00872 0.08100 0.00468 -176.88364 704.68171 -1563.13064 0.00807 0.00000 0.00000 0.00000 - C 1.92100 2.61790 10.40175 -0.02181 -0.04207 0.00614 -289.23022 -1079.68693 -1666.32221 0.00540 0.00000 0.00000 0.00000 - C 4.77479 2.59796 10.43124 -0.00755 -0.04843 -0.03239 1451.58922 997.49574 2309.70182 -0.00873 0.00000 0.00000 0.00000 - C 2.56550 3.82760 10.30486 0.06850 0.00054 0.02613 745.82232 -801.41873 -1873.15184 0.01700 0.00000 0.00000 0.00000 - C 4.03759 3.79550 10.31275 0.00080 -0.00541 -0.01286 206.20025 -207.52024 1315.95154 0.00603 0.00000 0.00000 0.00000 - C 2.26230 -0.09654 -0.41930 0.16769 -0.00404 -0.01482 -619.05162 -1089.68874 -257.49476 0.02703 0.00000 0.00000 0.00000 - C 5.14457 -0.06901 -0.44043 0.03749 -0.07054 -0.01245 -381.76040 689.16226 420.35533 0.00478 0.00000 0.00000 0.00000 - C 3.08012 1.11593 -0.48284 -0.08141 0.02035 0.01841 -288.54376 15.67803 -966.28972 -0.00755 0.00000 0.00000 0.00000 - C 4.43999 1.10696 -0.53137 0.06456 0.03043 0.01807 -256.11129 -1405.00352 650.23980 0.02197 0.00000 0.00000 0.00000 - C 6.23620 0.16000 10.33756 -0.06960 -0.00475 -0.01675 -44.50880 -640.84723 561.48325 0.00661 0.00000 0.00000 0.00000 - C 0.45741 0.07898 10.39798 0.02041 0.02560 0.02853 308.29004 1395.84582 -1605.45721 -0.01384 0.00000 0.00000 0.00000 - C 6.90016 1.39602 10.42033 0.01683 -0.02105 -0.02103 975.46458 -1005.30304 -321.57101 0.01048 0.00000 0.00000 0.00000 - C -0.20677 1.35243 10.42830 0.00750 -0.01432 0.01259 497.90573 -478.30852 135.88716 0.01098 0.00000 0.00000 0.00000 - C 2.35795 2.35487 -0.32461 -0.01568 -0.00097 -0.03066 -1504.03727 -977.70077 762.57945 -0.02017 0.00000 0.00000 0.00000 - C 5.28012 2.32121 -0.42298 -0.13477 0.01585 -0.02747 220.41317 -150.71028 -686.24267 -0.00860 0.00000 0.00000 0.00000 - C 3.04344 3.60656 -0.46970 -0.01045 -0.03389 0.00863 544.59496 1648.39882 306.86782 -0.00383 0.00000 0.00000 0.00000 - C 4.46293 3.55430 -0.51342 0.03552 0.02509 0.01686 -1305.86666 -1599.79208 295.56107 -0.02410 0.00000 0.00000 0.00000 - C 6.21874 2.58268 10.22479 -0.06195 0.03513 0.04713 -414.72253 242.58847 508.45378 -0.01103 0.00000 0.00000 0.00000 - C 0.49996 2.56667 10.55240 -0.01476 0.01572 -0.02427 1890.29638 -109.53693 309.63518 -0.01225 0.00000 0.00000 0.00000 - C 6.83937 3.85639 10.35942 0.04603 -0.04623 -0.00141 215.53211 306.88320 -180.90176 0.03003 0.00000 0.00000 0.00000 - C -0.28993 3.78842 10.51284 0.05856 0.00711 -0.01441 -86.98960 603.78388 128.53251 -0.00144 0.00000 0.00000 0.00000 -32 -time= 510.000 (fs) Energy= -186.45956 (Hartree) Temperature= 1243.002 (Given Temp.= 663.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.61236 -0.09721 -0.34030 -0.03173 -0.02719 -0.00567 -527.53205 -140.26563 650.21254 -0.01151 0.00000 0.00000 0.00000 - C 0.97305 -0.12738 -0.32708 -0.13837 -0.01297 0.02399 -948.03356 1339.23139 -1294.86073 0.00919 0.00000 0.00000 0.00000 - C 7.29992 1.10296 -0.31473 0.04266 -0.00300 0.01272 -737.20089 -785.32462 600.63338 0.01004 0.00000 0.00000 0.00000 - C 0.23098 1.09111 -0.12486 -0.02564 -0.00386 -0.05067 -259.56462 1106.36288 1257.43841 -0.03249 0.00000 0.00000 0.00000 - C 1.92913 0.12025 10.47460 -0.04029 0.01110 -0.04022 138.35649 -278.91950 -1080.73842 -0.00464 0.00000 0.00000 0.00000 - C 4.81143 0.05737 10.15407 -0.04148 0.06323 0.06155 1915.07415 343.25497 304.33389 -0.02427 0.00000 0.00000 0.00000 - C 2.64133 1.36249 10.36144 -0.00964 -0.01088 0.02551 544.84260 459.89845 1177.22116 -0.00027 0.00000 0.00000 0.00000 - C 4.04485 1.31541 10.46821 0.04406 0.01239 -0.04774 -733.27623 1179.93213 1559.20710 -0.01941 0.00000 0.00000 0.00000 - C 6.60795 2.32343 -0.44153 0.05667 0.01510 0.02314 -905.68448 1367.01205 -660.07243 0.02464 0.00000 0.00000 0.00000 - C 0.87520 2.33291 -0.31851 0.05964 -0.03694 0.02234 344.67528 -142.75230 545.51296 0.02507 0.00000 0.00000 0.00000 - C 7.32409 3.56114 -0.32956 -0.02066 0.01122 -0.00892 -1026.86244 -1311.53965 -1529.04786 -0.01499 0.00000 0.00000 0.00000 - C 0.20087 3.51296 -0.34171 0.00542 0.06890 0.00612 -143.54378 1054.48844 -1570.40181 -0.00005 0.00000 0.00000 0.00000 - C 1.91715 2.60516 10.38506 -0.00669 -0.02585 0.00921 -385.11092 -1273.55591 -1669.24725 0.01235 0.00000 0.00000 0.00000 - C 4.78924 2.60608 10.45338 -0.02348 -0.05301 -0.03320 1444.90126 812.58212 2214.06293 -0.00215 0.00000 0.00000 0.00000 - C 2.57594 3.81947 10.28689 0.05596 0.00459 0.03067 1044.20905 -812.86979 -1796.25813 0.00964 0.00000 0.00000 0.00000 - C 4.03972 3.79317 10.32560 0.01103 0.00431 -0.01656 213.04656 -233.62162 1284.73752 0.00745 0.00000 0.00000 0.00000 - C 2.26300 -0.10779 -0.42254 0.15513 0.01258 -0.01430 69.62427 -1125.15153 -323.77172 0.02921 0.00000 0.00000 0.00000 - C 5.14225 -0.06494 -0.43668 0.03804 -0.08796 -0.01151 -231.94884 406.79070 375.56716 0.00479 0.00000 0.00000 0.00000 - C 3.07380 1.11694 -0.49190 -0.07846 0.01431 0.02214 -632.95268 100.78172 -906.09261 -0.00987 0.00000 0.00000 0.00000 - C 4.44008 1.09394 -0.52400 0.05551 0.04653 0.01487 8.70459 -1302.15120 736.65007 0.02399 0.00000 0.00000 0.00000 - C 6.23285 0.15328 10.34258 -0.05664 0.00409 -0.01698 -335.48144 -671.62944 501.16386 0.01575 0.00000 0.00000 0.00000 - C 0.46140 0.09424 10.38284 0.02157 0.00566 0.03154 398.64456 1526.45133 -1513.97886 -0.00857 0.00000 0.00000 0.00000 - C 6.91078 1.38492 10.41618 0.00350 -0.00631 -0.01961 1062.33218 -1110.25336 -414.82619 0.00190 0.00000 0.00000 0.00000 - C -0.20140 1.34696 10.43021 0.00866 -0.00009 0.01079 537.67953 -546.22094 190.65257 0.01642 0.00000 0.00000 0.00000 - C 2.34200 2.34488 -0.31813 0.00182 0.01249 -0.03406 -1595.11385 -998.48268 647.71605 -0.02442 0.00000 0.00000 0.00000 - C 5.27675 2.32034 -0.43111 -0.14156 0.01153 -0.02410 -337.81511 -87.21815 -812.57235 -0.00776 0.00000 0.00000 0.00000 - C 3.04854 3.62191 -0.46622 -0.02568 -0.06134 0.00968 510.33191 1535.24522 348.04355 -0.00192 0.00000 0.00000 0.00000 - C 4.45113 3.53907 -0.50972 0.04700 0.04056 0.01512 -1180.08665 -1522.50522 370.85136 -0.02391 0.00000 0.00000 0.00000 - C 6.21193 2.58662 10.23192 -0.04070 0.02238 0.04856 -680.12325 393.23171 713.60273 -0.01252 0.00000 0.00000 0.00000 - C 0.51857 2.56621 10.55453 -0.03779 0.01658 -0.02613 1861.05305 -45.86635 213.63979 -0.01492 0.00000 0.00000 0.00000 - C 6.84348 3.85759 10.35752 0.04529 -0.05246 -0.00001 411.13898 119.33085 -189.95163 0.03245 0.00000 0.00000 0.00000 - C -0.28837 3.79485 10.51354 0.06672 0.00428 -0.01738 155.71634 643.73393 70.57294 -0.00921 0.00000 0.00000 0.00000 -32 -time= 511.000 (fs) Energy= -186.45898 (Hartree) Temperature= 1269.487 (Given Temp.= 662.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.60570 -0.09976 -0.33396 -0.02933 -0.02941 -0.00814 -665.58461 -254.95741 634.07554 -0.01031 0.00000 0.00000 0.00000 - C 0.95771 -0.11438 -0.33919 -0.10952 -0.02028 0.02428 -1534.43784 1300.85994 -1210.26415 0.00570 0.00000 0.00000 0.00000 - C 7.29424 1.09489 -0.30813 0.03961 0.01404 0.01140 -568.33684 -806.94333 660.39129 0.00417 0.00000 0.00000 0.00000 - C 0.22729 1.10214 -0.11425 -0.02937 -0.01281 -0.05309 -369.17122 1103.19029 1061.24821 -0.02770 0.00000 0.00000 0.00000 - C 1.92885 0.11789 10.46200 -0.02916 0.00871 -0.04001 -27.55013 -235.97941 -1260.67789 -0.00872 0.00000 0.00000 0.00000 - C 4.82908 0.06347 10.15971 -0.06775 0.05799 0.06298 1764.87914 610.21176 563.69908 -0.02768 0.00000 0.00000 0.00000 - C 2.64644 1.36669 10.37441 -0.01536 -0.02127 0.02015 511.10021 420.01413 1296.89101 0.00504 0.00000 0.00000 0.00000 - C 4.03927 1.32786 10.48199 0.06052 0.00519 -0.04726 -558.55766 1245.19146 1378.67560 -0.02433 0.00000 0.00000 0.00000 - C 6.60115 2.33788 -0.44725 0.05309 -0.01298 0.02308 -680.52408 1445.69489 -571.63784 0.02565 0.00000 0.00000 0.00000 - C 0.88117 2.32993 -0.31206 0.04384 -0.01740 0.02003 596.72263 -298.01313 644.64825 0.02872 0.00000 0.00000 0.00000 - C 7.31284 3.54834 -0.34540 -0.00663 0.03113 -0.00517 -1124.71327 -1280.13579 -1584.02970 -0.00964 0.00000 0.00000 0.00000 - C 0.19965 3.52649 -0.35735 0.00247 0.05217 0.00804 -122.64549 1353.27462 -1563.32099 -0.00780 0.00000 0.00000 0.00000 - C 1.91298 2.59121 10.36856 0.01016 -0.00826 0.01172 -417.38926 -1395.85006 -1650.45479 0.01901 0.00000 0.00000 0.00000 - C 4.80288 2.61210 10.47440 -0.04013 -0.05441 -0.03331 1364.06073 601.59390 2101.62869 0.00481 0.00000 0.00000 0.00000 - C 2.58883 3.81144 10.27000 0.04081 0.00794 0.03442 1289.07073 -803.23484 -1689.73021 0.00157 0.00000 0.00000 0.00000 - C 4.04233 3.79098 10.33791 0.02054 0.01318 -0.01940 261.40353 -218.40944 1230.69826 0.00775 0.00000 0.00000 0.00000 - C 2.27015 -0.11865 -0.42641 0.12353 0.02989 -0.01238 715.55367 -1085.91015 -387.12280 0.02836 0.00000 0.00000 0.00000 - C 5.14149 -0.06448 -0.43336 0.03724 -0.09946 -0.01037 -76.43932 45.73165 331.94513 0.00503 0.00000 0.00000 0.00000 - C 3.06413 1.11855 -0.50014 -0.06723 0.00686 0.02512 -966.57226 161.45309 -824.65716 -0.01168 0.00000 0.00000 0.00000 - C 4.44247 1.08270 -0.51593 0.04080 0.05996 0.01128 239.66655 -1123.78199 806.93818 0.02434 0.00000 0.00000 0.00000 - C 6.22710 0.14666 10.34694 -0.03782 0.01107 -0.01646 -574.90730 -662.43044 436.24868 0.02438 0.00000 0.00000 0.00000 - C 0.46633 0.10992 10.36884 0.02309 -0.01492 0.03360 493.00342 1567.74083 -1400.54406 -0.00284 0.00000 0.00000 0.00000 - C 6.92167 1.37342 10.41117 -0.01061 0.00720 -0.01746 1089.24169 -1149.40187 -501.29649 -0.00708 0.00000 0.00000 0.00000 - C -0.19560 1.34143 10.43259 0.00800 0.01503 0.00905 579.94590 -552.94897 237.62457 0.02134 0.00000 0.00000 0.00000 - C 2.32594 2.33530 -0.31299 0.01829 0.02300 -0.03620 -1606.08235 -958.15938 513.48296 -0.02620 0.00000 0.00000 0.00000 - C 5.26744 2.31993 -0.44033 -0.13585 0.00683 -0.02003 -930.42739 -40.28128 -922.34953 -0.00770 0.00000 0.00000 0.00000 - C 3.05264 3.63489 -0.46230 -0.03608 -0.08437 0.00998 409.47490 1297.99624 392.21663 0.00122 0.00000 0.00000 0.00000 - C 4.44115 3.52536 -0.50534 0.05493 0.05281 0.01288 -998.34326 -1371.52841 437.90941 -0.02216 0.00000 0.00000 0.00000 - C 6.20336 2.59152 10.24116 -0.01633 0.00877 0.04839 -857.28266 490.86277 923.71610 -0.01283 0.00000 0.00000 0.00000 - C 0.53582 2.56643 10.55561 -0.05922 0.01665 -0.02721 1725.55660 22.57026 107.35215 -0.01690 0.00000 0.00000 0.00000 - C 6.84953 3.85661 10.35560 0.04189 -0.05437 0.00144 604.28598 -97.44041 -192.31790 0.03288 0.00000 0.00000 0.00000 - C -0.28402 3.80154 10.51353 0.07147 0.00153 -0.02037 434.99925 669.02050 -0.98625 -0.01639 0.00000 0.00000 0.00000 -32 -time= 512.000 (fs) Energy= -186.45665 (Hartree) Temperature= 1276.269 (Given Temp.= 662.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.59779 -0.10354 -0.32792 -0.02446 -0.03003 -0.01058 -791.18328 -378.44117 603.95698 -0.00954 0.00000 0.00000 0.00000 - C 0.93773 -0.10213 -0.35036 -0.07182 -0.02750 0.02384 -1997.75242 1224.52534 -1116.91337 0.00168 0.00000 0.00000 0.00000 - C 7.29016 1.08736 -0.30102 0.03430 0.02856 0.00964 -407.44994 -753.52796 711.47790 -0.00138 0.00000 0.00000 0.00000 - C 0.22236 1.11270 -0.10578 -0.03191 -0.02078 -0.05447 -493.14142 1056.62372 847.27392 -0.02144 0.00000 0.00000 0.00000 - C 1.92737 0.11587 10.44765 -0.01617 0.00615 -0.03864 -148.60852 -201.25996 -1434.23700 -0.01229 0.00000 0.00000 0.00000 - C 4.84402 0.07202 10.16799 -0.09210 0.05101 0.06283 1494.45492 854.30804 828.08733 -0.02921 0.00000 0.00000 0.00000 - C 2.65094 1.37003 10.38829 -0.01983 -0.03086 0.01430 450.44365 334.30222 1388.04769 0.00927 0.00000 0.00000 0.00000 - C 4.03616 1.34060 10.49390 0.07247 -0.00181 -0.04580 -310.91591 1274.13799 1190.79873 -0.02816 0.00000 0.00000 0.00000 - C 6.59650 2.35189 -0.45204 0.03981 -0.04137 0.02260 -464.39560 1400.46160 -479.45543 0.02501 0.00000 0.00000 0.00000 - C 0.88899 2.32621 -0.30475 0.02463 0.00341 0.01674 782.09759 -371.94638 731.41702 0.03041 0.00000 0.00000 0.00000 - C 7.30125 3.53675 -0.36155 0.00852 0.05168 -0.00119 -1158.88216 -1158.66884 -1615.04990 -0.00263 0.00000 0.00000 0.00000 - C 0.19852 3.54227 -0.37274 -0.00049 0.03290 0.01044 -113.13979 1577.69651 -1539.42255 -0.01467 0.00000 0.00000 0.00000 - C 1.90920 2.57682 10.35244 0.02685 0.00900 0.01383 -377.72195 -1438.44322 -1611.82055 0.02490 0.00000 0.00000 0.00000 - C 4.81494 2.61589 10.49416 -0.05626 -0.05286 -0.03287 1205.77888 379.54786 1975.91188 0.01171 0.00000 0.00000 0.00000 - C 2.60349 3.80369 10.25442 0.02449 0.01073 0.03715 1465.99125 -775.09069 -1557.18896 -0.00648 0.00000 0.00000 0.00000 - C 4.04581 3.78933 10.34948 0.02823 0.02065 -0.02130 348.15758 -165.05641 1157.44154 0.00700 0.00000 0.00000 0.00000 - C 2.28247 -0.12833 -0.43082 0.08098 0.04731 -0.00989 1232.10820 -968.43116 -440.90411 0.02543 0.00000 0.00000 0.00000 - C 5.14226 -0.06815 -0.43045 0.03397 -0.10388 -0.00915 77.53996 -366.43164 290.77617 0.00522 0.00000 0.00000 0.00000 - C 3.05162 1.12046 -0.50740 -0.04955 -0.00149 0.02751 -1251.09412 190.84423 -725.54100 -0.01285 0.00000 0.00000 0.00000 - C 4.44658 1.07389 -0.50735 0.02310 0.06881 0.00746 410.28828 -881.82084 858.41098 0.02258 0.00000 0.00000 0.00000 - C 6.21975 0.14045 10.35064 -0.01450 0.01560 -0.01541 -735.15309 -620.48541 370.47224 0.03204 0.00000 0.00000 0.00000 - C 0.47225 0.12507 10.35614 0.02469 -0.03464 0.03458 591.71434 1515.22507 -1269.69383 0.00303 0.00000 0.00000 0.00000 - C 6.93219 1.36216 10.40540 -0.02404 0.01854 -0.01450 1051.75868 -1126.40754 -576.79450 -0.01557 0.00000 0.00000 0.00000 - C -0.18943 1.33649 10.43535 0.00545 0.02980 0.00741 616.60511 -493.90806 276.43572 0.02526 0.00000 0.00000 0.00000 - C 2.31054 2.32661 -0.30933 0.03380 0.03112 -0.03711 -1539.78806 -868.48139 366.28765 -0.02547 0.00000 0.00000 0.00000 - C 5.25245 2.31981 -0.45044 -0.11846 0.00198 -0.01539 -1499.29586 -12.20291 -1011.01231 -0.00801 0.00000 0.00000 0.00000 - C 3.05526 3.64445 -0.45794 -0.04133 -0.10281 0.00964 262.32024 955.87408 435.83166 0.00463 0.00000 0.00000 0.00000 - C 4.43338 3.51375 -0.50040 0.05865 0.06207 0.01034 -776.50099 -1160.70956 493.78833 -0.01900 0.00000 0.00000 0.00000 - C 6.19406 2.59683 10.25246 0.00941 -0.00446 0.04655 -930.09120 530.16442 1129.78242 -0.01195 0.00000 0.00000 0.00000 - C 0.55073 2.56735 10.55556 -0.07719 0.01639 -0.02760 1490.25756 91.74292 -4.97550 -0.01819 0.00000 0.00000 0.00000 - C 6.85734 3.85338 10.35372 0.03615 -0.05178 0.00300 781.61155 -323.47304 -187.60907 0.03124 0.00000 0.00000 0.00000 - C -0.27668 3.80834 10.51268 0.07247 -0.00149 -0.02324 733.98648 679.33215 -85.58011 -0.02259 0.00000 0.00000 0.00000 -32 -time= 513.000 (fs) Energy= -186.45196 (Hartree) Temperature= 1253.527 (Given Temp.= 662.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.58886 -0.10857 -0.32231 -0.01723 -0.02875 -0.01289 -892.51545 -502.71456 560.27720 -0.00893 0.00000 0.00000 0.00000 - C 0.91478 -0.09102 -0.36054 -0.03289 -0.03377 0.02311 -2295.25159 1111.16306 -1018.74747 -0.00181 0.00000 0.00000 0.00000 - C 7.28751 1.08100 -0.29350 0.02692 0.03972 0.00753 -265.70757 -635.62312 751.45543 -0.00652 0.00000 0.00000 0.00000 - C 0.21610 1.12241 -0.09956 -0.03304 -0.02682 -0.05483 -625.22373 970.99391 622.17985 -0.01490 0.00000 0.00000 0.00000 - C 1.92521 0.11411 10.43171 -0.00221 0.00367 -0.03598 -215.49151 -175.88728 -1594.48859 -0.01510 0.00000 0.00000 0.00000 - C 4.85517 0.08267 10.17887 -0.11243 0.04319 0.06144 1114.01980 1065.47955 1088.02913 -0.02902 0.00000 0.00000 0.00000 - C 2.65463 1.37210 10.40276 -0.02223 -0.03884 0.00816 368.56624 206.78470 1447.48064 0.01212 0.00000 0.00000 0.00000 - C 4.03604 1.35327 10.50392 0.07888 -0.00893 -0.04364 -11.29953 1267.02967 1001.64320 -0.03067 0.00000 0.00000 0.00000 - C 6.59350 2.36419 -0.45591 0.02031 -0.06801 0.02173 -299.87329 1229.78616 -386.23549 0.02289 0.00000 0.00000 0.00000 - C 0.89783 2.32263 -0.29674 0.00329 0.02284 0.01275 884.16606 -357.92542 800.72710 0.03032 0.00000 0.00000 0.00000 - C 7.29001 3.52730 -0.37776 0.02340 0.07090 0.00281 -1123.93794 -945.26570 -1620.50337 0.00516 0.00000 0.00000 0.00000 - C 0.19736 3.55941 -0.38771 -0.00371 0.01300 0.01318 -115.19388 1714.18483 -1496.78393 -0.02022 0.00000 0.00000 0.00000 - C 1.90653 2.56280 10.33689 0.04119 0.02464 0.01598 -266.77540 -1401.63562 -1555.15178 0.02960 0.00000 0.00000 0.00000 - C 4.82467 2.61751 10.51256 -0.07016 -0.04868 -0.03225 973.49409 161.08314 1840.45623 0.01803 0.00000 0.00000 0.00000 - C 2.61917 3.79638 10.24038 0.00840 0.01300 0.03879 1567.69864 -730.91238 -1404.08915 -0.01377 0.00000 0.00000 0.00000 - C 4.05046 3.78853 10.36018 0.03323 0.02642 -0.02226 464.99903 -79.71529 1069.57324 0.00547 0.00000 0.00000 0.00000 - C 2.29815 -0.13606 -0.43564 0.03611 0.06284 -0.00735 1567.31357 -773.06334 -482.02025 0.02157 0.00000 0.00000 0.00000 - C 5.14444 -0.07611 -0.42792 0.02753 -0.10049 -0.00794 218.03161 -796.09893 252.94414 0.00505 0.00000 0.00000 0.00000 - C 3.03706 1.12231 -0.51352 -0.02785 -0.00985 0.02933 -1456.29658 184.75906 -612.06884 -0.01327 0.00000 0.00000 0.00000 - C 4.45164 1.06791 -0.49846 0.00513 0.07140 0.00352 505.93852 -597.53867 889.38269 0.01861 0.00000 0.00000 0.00000 - C 6.21179 0.13489 10.35371 0.01084 0.01755 -0.01413 -795.29834 -556.15053 306.74005 0.03819 0.00000 0.00000 0.00000 - C 0.47919 0.13880 10.34487 0.02584 -0.05178 0.03459 693.97828 1372.41188 -1127.15017 0.00872 0.00000 0.00000 0.00000 - C 6.94172 1.35166 10.39903 -0.03560 0.02742 -0.01083 952.66952 -1050.05402 -636.99718 -0.02279 0.00000 0.00000 0.00000 - C -0.18304 1.33279 10.43842 0.00136 0.04267 0.00582 639.34562 -370.81297 307.04713 0.02779 0.00000 0.00000 0.00000 - C 2.29654 2.31921 -0.30720 0.04813 0.03739 -0.03696 -1400.43860 -740.04239 212.85691 -0.02252 0.00000 0.00000 0.00000 - C 5.23255 2.31977 -0.46119 -0.09212 -0.00288 -0.01034 -1989.54891 -4.00748 -1075.00840 -0.00793 0.00000 0.00000 0.00000 - C 3.05618 3.64976 -0.45318 -0.04200 -0.11619 0.00883 91.51735 531.02954 475.70403 0.00717 0.00000 0.00000 0.00000 - C 4.42804 3.50471 -0.49503 0.05776 0.06863 0.00767 -534.15495 -904.36886 536.59884 -0.01467 0.00000 0.00000 0.00000 - C 6.18515 2.60195 10.26568 0.03430 -0.01643 0.04322 -891.41586 511.86935 1322.48853 -0.01008 0.00000 0.00000 0.00000 - C 0.56244 2.56895 10.55436 -0.08981 0.01608 -0.02764 1171.48514 159.54351 -119.20421 -0.01881 0.00000 0.00000 0.00000 - C 6.86665 3.84800 10.35197 0.02884 -0.04518 0.00472 931.33824 -537.66615 -175.33329 0.02782 0.00000 0.00000 0.00000 - C -0.26634 3.81507 10.51086 0.06970 -0.00485 -0.02583 1033.86142 673.36436 -181.80218 -0.02750 0.00000 0.00000 0.00000 -32 -time= 514.000 (fs) Energy= -186.44625 (Hartree) Temperature= 1204.568 (Given Temp.= 661.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.57927 -0.11476 -0.31727 -0.00791 -0.02557 -0.01502 -958.95462 -618.65811 504.19975 -0.00803 0.00000 0.00000 0.00000 - C 0.89059 -0.08136 -0.36973 0.00238 -0.03791 0.02234 -2418.99664 966.14808 -918.20212 -0.00401 0.00000 0.00000 0.00000 - C 7.28597 1.07632 -0.28572 0.01759 0.04721 0.00511 -153.32059 -468.51052 778.56640 -0.01108 0.00000 0.00000 0.00000 - C 0.20852 1.13097 -0.09563 -0.03232 -0.03032 -0.05433 -758.22406 855.37099 392.82531 -0.00882 0.00000 0.00000 0.00000 - C 1.92298 0.11252 10.41436 0.01190 0.00150 -0.03207 -223.48571 -159.84702 -1734.64096 -0.01692 0.00000 0.00000 0.00000 - C 4.86161 0.09505 10.19223 -0.12614 0.03506 0.05922 644.64531 1238.08951 1335.74062 -0.02752 0.00000 0.00000 0.00000 - C 2.65738 1.37256 10.41750 -0.02206 -0.04451 0.00195 274.99863 45.56166 1473.62354 0.01344 0.00000 0.00000 0.00000 - C 4.03918 1.36551 10.51208 0.07908 -0.01628 -0.04096 314.08486 1223.67897 816.46280 -0.03157 0.00000 0.00000 0.00000 - C 6.59136 2.37362 -0.45885 -0.00056 -0.09010 0.02070 -214.54861 942.97625 -294.65120 0.01936 0.00000 0.00000 0.00000 - C 0.90676 2.32001 -0.28825 -0.01859 0.03884 0.00845 893.19779 -261.86252 849.11702 0.02856 0.00000 0.00000 0.00000 - C 7.27980 3.52082 -0.39377 0.03604 0.08600 0.00658 -1021.62040 -647.98641 -1600.57750 0.01252 0.00000 0.00000 0.00000 - C 0.19606 3.57700 -0.40206 -0.00729 -0.00625 0.01611 -129.89776 1758.93915 -1434.72302 -0.02414 0.00000 0.00000 0.00000 - C 1.90558 2.54988 10.32208 0.05138 0.03768 0.01847 -95.53021 -1292.78088 -1481.26384 0.03270 0.00000 0.00000 0.00000 - C 4.83146 2.61710 10.52954 -0.07976 -0.04218 -0.03181 679.13413 -40.47358 1697.88932 0.02330 0.00000 0.00000 0.00000 - C 2.63511 3.78964 10.22802 -0.00630 0.01473 0.03951 1594.24883 -673.53031 -1236.90298 -0.01976 0.00000 0.00000 0.00000 - C 4.05646 3.78883 10.36990 0.03495 0.03047 -0.02242 599.66586 29.65018 972.19556 0.00352 0.00000 0.00000 0.00000 - C 2.31523 -0.14116 -0.44074 -0.00465 0.07370 -0.00506 1708.12728 -509.91239 -509.89686 0.01747 0.00000 0.00000 0.00000 - C 5.14775 -0.08817 -0.42573 0.01786 -0.08933 -0.00675 330.43434 -1206.36362 218.86662 0.00434 0.00000 0.00000 0.00000 - C 3.02142 1.12374 -0.51840 -0.00458 -0.01723 0.03061 -1563.58635 143.20290 -487.99630 -0.01282 0.00000 0.00000 0.00000 - C 4.45688 1.06491 -0.48946 -0.01110 0.06701 -0.00031 524.48669 -300.00861 899.26790 0.01276 0.00000 0.00000 0.00000 - C 6.20433 0.13008 10.35618 0.03463 0.01730 -0.01304 -746.45917 -480.88575 246.84333 0.04230 0.00000 0.00000 0.00000 - C 0.48716 0.15031 10.33508 0.02577 -0.06469 0.03375 796.96303 1151.78757 -978.72914 0.01387 0.00000 0.00000 0.00000 - C 6.94973 1.34234 10.39224 -0.04438 0.03387 -0.00665 800.93166 -931.52098 -678.42504 -0.02810 0.00000 0.00000 0.00000 - C -0.17662 1.33086 10.44171 -0.00360 0.05214 0.00420 641.65220 -192.91924 329.41577 0.02875 0.00000 0.00000 0.00000 - C 2.28459 2.31339 -0.30661 0.06069 0.04221 -0.03597 -1194.70972 -581.99204 59.30064 -0.01784 0.00000 0.00000 0.00000 - C 5.20896 2.31961 -0.47231 -0.06054 -0.00765 -0.00511 -2359.13899 -15.84490 -1112.13090 -0.00668 0.00000 0.00000 0.00000 - C 3.05536 3.65025 -0.44809 -0.03946 -0.12344 0.00768 -82.13261 49.12695 509.60740 0.00786 0.00000 0.00000 0.00000 - C 4.42511 3.49854 -0.48938 0.05226 0.07279 0.00505 -293.17439 -616.67757 565.40015 -0.00945 0.00000 0.00000 0.00000 - C 6.17769 2.60636 10.28062 0.05596 -0.02671 0.03890 -745.33009 441.46146 1493.85763 -0.00762 0.00000 0.00000 0.00000 - C 0.57039 2.57120 10.55204 -0.09544 0.01577 -0.02767 795.09952 225.05064 -232.59826 -0.01877 0.00000 0.00000 0.00000 - C 6.87711 3.84079 10.35042 0.02084 -0.03558 0.00658 1045.48809 -721.17330 -155.02102 0.02325 0.00000 0.00000 0.00000 - C -0.25318 3.82157 10.50799 0.06337 -0.00857 -0.02797 1315.95169 649.90348 -287.42063 -0.03087 0.00000 0.00000 0.00000 -32 -time= 515.000 (fs) Energy= -186.44221 (Hartree) Temperature= 1146.076 (Given Temp.= 661.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.56946 -0.12193 -0.31290 0.00297 -0.02074 -0.01688 -981.74349 -717.54915 437.27162 -0.00637 0.00000 0.00000 0.00000 - C 0.86674 -0.07335 -0.37789 0.03190 -0.03897 0.02154 -2384.61637 800.39834 -816.97083 -0.00465 0.00000 0.00000 0.00000 - C 7.28518 1.07362 -0.27780 0.00658 0.05109 0.00245 -79.42169 -269.53434 791.65794 -0.01478 0.00000 0.00000 0.00000 - C 0.19969 1.13819 -0.09397 -0.02937 -0.03104 -0.05312 -883.46471 721.94879 165.35290 -0.00359 0.00000 0.00000 0.00000 - C 1.92126 0.11100 10.39587 0.02543 -0.00031 -0.02708 -172.27187 -152.06161 -1848.92816 -0.01756 0.00000 0.00000 0.00000 - C 4.86280 0.10875 10.20788 -0.13061 0.02672 0.05661 119.21016 1369.72837 1565.74639 -0.02524 0.00000 0.00000 0.00000 - C 2.65919 1.37118 10.43216 -0.01940 -0.04732 -0.00424 181.45707 -138.00703 1466.66669 0.01323 0.00000 0.00000 0.00000 - C 4.04555 1.37695 10.51848 0.07291 -0.02391 -0.03785 636.18860 1144.29181 639.67274 -0.03053 0.00000 0.00000 0.00000 - C 6.58921 2.37924 -0.46092 -0.01829 -0.10453 0.01957 -214.67844 562.75679 -206.51816 0.01434 0.00000 0.00000 0.00000 - C 0.91484 2.31902 -0.27950 -0.03923 0.05027 0.00414 807.64977 -99.43684 875.24268 0.02528 0.00000 0.00000 0.00000 - C 7.27117 3.51794 -0.40934 0.04455 0.09393 0.00988 -862.99141 -287.64405 -1557.24573 0.01838 0.00000 0.00000 0.00000 - C 0.19448 3.59415 -0.41559 -0.01109 -0.02409 0.01896 -158.55881 1715.35665 -1353.87191 -0.02621 0.00000 0.00000 0.00000 - C 1.90674 2.53863 10.30817 0.05632 0.04759 0.02152 116.77834 -1124.64908 -1390.24351 0.03390 0.00000 0.00000 0.00000 - C 4.83490 2.61496 10.54504 -0.08305 -0.03367 -0.03179 344.14802 -213.57456 1549.78308 0.02709 0.00000 0.00000 0.00000 - C 2.65063 3.78358 10.21740 -0.01873 0.01586 0.03942 1552.13853 -606.09442 -1061.79260 -0.02406 0.00000 0.00000 0.00000 - C 4.06383 3.79038 10.37860 0.03312 0.03293 -0.02190 737.35374 154.69851 870.06194 0.00152 0.00000 0.00000 0.00000 - C 2.33194 -0.14318 -0.44599 -0.03792 0.07726 -0.00292 1671.61802 -201.55210 -525.54051 0.01355 0.00000 0.00000 0.00000 - C 5.15175 -0.10379 -0.42384 0.00575 -0.07154 -0.00558 400.53025 -1561.57382 188.88583 0.00311 0.00000 0.00000 0.00000 - C 3.00575 1.12445 -0.52197 0.01816 -0.02269 0.03135 -1566.54800 70.87418 -357.12195 -0.01134 0.00000 0.00000 0.00000 - C 4.46162 1.06470 -0.48058 -0.02471 0.05607 -0.00390 473.48249 -21.31647 888.85173 0.00574 0.00000 0.00000 0.00000 - C 6.19836 0.12604 10.35809 0.05307 0.01550 -0.01243 -596.42133 -404.83849 190.66695 0.04384 0.00000 0.00000 0.00000 - C 0.49610 0.15905 10.32678 0.02383 -0.07204 0.03228 894.84929 873.99838 -829.97403 0.01812 0.00000 0.00000 0.00000 - C 6.95583 1.33452 10.38525 -0.04983 0.03808 -0.00214 610.23142 -782.71496 -698.90434 -0.03111 0.00000 0.00000 0.00000 - C -0.17042 1.33109 10.44515 -0.00859 0.05697 0.00229 620.31084 23.53019 343.31877 0.02810 0.00000 0.00000 0.00000 - C 2.27526 2.30937 -0.30750 0.07039 0.04568 -0.03429 -932.92264 -402.42530 -89.28961 -0.01207 0.00000 0.00000 0.00000 - C 5.18312 2.31914 -0.48353 -0.02708 -0.01204 0.00007 -2584.17197 -47.12807 -1121.86661 -0.00384 0.00000 0.00000 0.00000 - C 3.05292 3.64566 -0.44273 -0.03546 -0.12311 0.00624 -243.61456 -459.12556 535.99810 0.00619 0.00000 0.00000 0.00000 - C 4.42436 3.49543 -0.48357 0.04270 0.07437 0.00254 -75.20914 -310.96562 580.41654 -0.00375 0.00000 0.00000 0.00000 - C 6.17262 2.60963 10.29701 0.07215 -0.03498 0.03414 -507.56261 327.12744 1638.67370 -0.00507 0.00000 0.00000 0.00000 - C 0.57434 2.57407 10.54860 -0.09340 0.01521 -0.02804 394.41438 287.62342 -344.05857 -0.01795 0.00000 0.00000 0.00000 - C 6.88832 3.83219 10.34916 0.01306 -0.02421 0.00849 1120.60345 -860.19606 -126.39429 0.01822 0.00000 0.00000 0.00000 - C -0.23755 3.82765 10.50399 0.05392 -0.01240 -0.02953 1563.23270 608.05465 -399.54682 -0.03249 0.00000 0.00000 0.00000 -32 -time= 516.000 (fs) Energy= -186.44212 (Hartree) Temperature= 1098.109 (Given Temp.= 661.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.55991 -0.12985 -0.30928 0.01457 -0.01453 -0.01840 -955.18522 -792.15447 361.64094 -0.00380 0.00000 0.00000 0.00000 - C 0.84456 -0.06707 -0.38506 0.05543 -0.03661 0.02075 -2218.80720 628.74488 -716.57167 -0.00406 0.00000 0.00000 0.00000 - C 7.28467 1.07306 -0.26990 -0.00561 0.05171 -0.00036 -51.24769 -55.89786 790.15170 -0.01723 0.00000 0.00000 0.00000 - C 0.18978 1.14403 -0.09452 -0.02401 -0.02928 -0.05134 -991.08978 584.00425 -55.05909 0.00066 0.00000 0.00000 0.00000 - C 1.92060 0.10948 10.37654 0.03766 -0.00180 -0.02132 -65.37122 -151.08740 -1933.00488 -0.01695 0.00000 0.00000 0.00000 - C 4.85862 0.12334 10.22564 -0.12397 0.01787 0.05372 -418.59877 1459.34293 1775.21533 -0.02263 0.00000 0.00000 0.00000 - C 2.66018 1.36787 10.44644 -0.01474 -0.04691 -0.01038 99.15504 -330.17917 1427.82764 0.01161 0.00000 0.00000 0.00000 - C 4.05481 1.38724 10.52323 0.06067 -0.03168 -0.03432 926.11709 1029.41329 474.98628 -0.02729 0.00000 0.00000 0.00000 - C 6.58635 2.38050 -0.46215 -0.02997 -0.10904 0.01843 -286.62441 125.49793 -123.13956 0.00801 0.00000 0.00000 0.00000 - C 0.92119 2.32010 -0.27070 -0.05663 0.05693 -0.00002 634.80824 108.36498 879.45881 0.02051 0.00000 0.00000 0.00000 - C 7.26449 3.51896 -0.42428 0.04764 0.09243 0.01263 -667.50296 102.09340 -1493.90402 0.02199 0.00000 0.00000 0.00000 - C 0.19246 3.61007 -0.42816 -0.01477 -0.04003 0.02154 -201.73936 1591.38104 -1256.22356 -0.02628 0.00000 0.00000 0.00000 - C 1.91021 2.52950 10.29536 0.05595 0.05417 0.02515 346.20885 -912.88453 -1281.56224 0.03308 0.00000 0.00000 0.00000 - C 4.83489 2.61148 10.55901 -0.07866 -0.02329 -0.03231 -1.75398 -348.63507 1396.64882 0.02911 0.00000 0.00000 0.00000 - C 2.66516 3.77826 10.20855 -0.02837 0.01642 0.03870 1452.53511 -532.10933 -884.44044 -0.02656 0.00000 0.00000 0.00000 - C 4.07246 3.79325 10.38627 0.02779 0.03386 -0.02082 862.47906 287.59273 767.46064 -0.00022 0.00000 0.00000 0.00000 - C 2.34686 -0.14199 -0.45129 -0.06270 0.07193 -0.00076 1491.53986 118.48450 -529.81629 0.00986 0.00000 0.00000 0.00000 - C 5.15593 -0.12211 -0.42221 -0.00731 -0.04890 -0.00433 418.28031 -1832.33757 163.25045 0.00160 0.00000 0.00000 0.00000 - C 2.99106 1.12421 -0.52420 0.03891 -0.02552 0.03156 -1469.09549 -23.27062 -223.18023 -0.00862 0.00000 0.00000 0.00000 - C 4.46527 1.06679 -0.47198 -0.03570 0.04017 -0.00717 365.12207 209.13297 859.85200 -0.00167 0.00000 0.00000 0.00000 - C 6.19467 0.12268 10.35945 0.06338 0.01293 -0.01231 -369.87112 -335.29613 136.87957 0.04250 0.00000 0.00000 0.00000 - C 0.50590 0.16471 10.31993 0.01975 -0.07316 0.03048 979.56373 565.55256 -685.31471 0.02110 0.00000 0.00000 0.00000 - C 6.95980 1.32837 10.37828 -0.05179 0.04037 0.00252 396.76979 -614.95391 -697.45023 -0.03163 0.00000 0.00000 0.00000 - C -0.16466 1.33366 10.44862 -0.01285 0.05642 -0.00005 575.95840 257.02106 347.73906 0.02590 0.00000 0.00000 0.00000 - C 2.26896 2.30728 -0.30979 0.07577 0.04760 -0.03207 -630.38493 -209.02874 -228.67876 -0.00583 0.00000 0.00000 0.00000 - C 5.15655 2.31818 -0.49458 0.00555 -0.01555 0.00502 -2657.49565 -95.84382 -1105.13414 0.00052 0.00000 0.00000 0.00000 - C 3.04906 3.63608 -0.43719 -0.03134 -0.11413 0.00449 -385.60887 -957.67062 553.78138 0.00233 0.00000 0.00000 0.00000 - C 4.42537 3.49542 -0.47775 0.03003 0.07272 0.00025 101.14050 -1.18518 582.36236 0.00199 0.00000 0.00000 0.00000 - C 6.17058 2.61142 10.31455 0.08125 -0.04116 0.02953 -204.03377 178.76005 1754.82812 -0.00288 0.00000 0.00000 0.00000 - C 0.57439 2.57753 10.54406 -0.08392 0.01420 -0.02883 5.28764 345.86282 -454.06481 -0.01626 0.00000 0.00000 0.00000 - C 6.89989 3.82272 10.34826 0.00608 -0.01212 0.01039 1157.79358 -946.98310 -89.67480 0.01328 0.00000 0.00000 0.00000 - C -0.21993 3.83313 10.49884 0.04192 -0.01606 -0.03046 1761.65116 548.26813 -514.86368 -0.03217 0.00000 0.00000 0.00000 -32 -time= 517.000 (fs) Energy= -186.44631 (Hartree) Temperature= 1071.413 (Given Temp.= 660.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.55113 -0.13822 -0.30649 0.02577 -0.00730 -0.01956 -877.67278 -836.87059 279.52964 -0.00045 0.00000 0.00000 0.00000 - C 0.82505 -0.06240 -0.39124 0.07355 -0.03122 0.01994 -1950.38088 467.06484 -618.21685 -0.00284 0.00000 0.00000 0.00000 - C 7.28393 1.07463 -0.26216 -0.01828 0.04945 -0.00324 -73.27004 156.95697 773.94905 -0.01814 0.00000 0.00000 0.00000 - C 0.17907 1.14856 -0.09717 -0.01629 -0.02562 -0.04912 -1070.93296 453.18036 -264.30888 0.00412 0.00000 0.00000 0.00000 - C 1.92150 0.10793 10.35670 0.04780 -0.00311 -0.01506 90.10696 -155.63769 -1984.25527 -0.01511 0.00000 0.00000 0.00000 - C 4.84943 0.13840 10.24526 -0.10613 0.00807 0.05030 -918.56868 1505.33275 1962.16460 -0.01988 0.00000 0.00000 0.00000 - C 2.66055 1.36271 10.46003 -0.00885 -0.04317 -0.01651 36.92884 -516.15842 1358.70521 0.00881 0.00000 0.00000 0.00000 - C 4.06638 1.39605 10.52648 0.04314 -0.03920 -0.03038 1157.33716 880.46414 325.56802 -0.02180 0.00000 0.00000 0.00000 - C 6.58231 2.37726 -0.46260 -0.03477 -0.10313 0.01719 -404.04851 -323.44487 -45.33278 0.00078 0.00000 0.00000 0.00000 - C 0.92510 2.32350 -0.26207 -0.06890 0.05914 -0.00409 391.01991 339.51198 862.96217 0.01435 0.00000 0.00000 0.00000 - C 7.25989 3.52375 -0.43842 0.04524 0.08123 0.01490 -459.91398 478.79579 -1414.29749 0.02314 0.00000 0.00000 0.00000 - C 0.18988 3.62405 -0.43960 -0.01796 -0.05369 0.02372 -258.47485 1397.73885 -1144.54260 -0.02435 0.00000 0.00000 0.00000 - C 1.91590 2.52276 10.28381 0.05108 0.05732 0.02927 568.91402 -673.98269 -1154.61819 0.03027 0.00000 0.00000 0.00000 - C 4.83165 2.60710 10.57139 -0.06632 -0.01116 -0.03332 -323.93046 -437.51861 1238.24595 0.02913 0.00000 0.00000 0.00000 - C 2.67825 3.77371 10.20146 -0.03489 0.01659 0.03751 1309.22266 -454.92169 -709.41075 -0.02732 0.00000 0.00000 0.00000 - C 4.08206 3.79746 10.39295 0.01942 0.03317 -0.01934 960.22818 420.92611 667.88528 -0.00152 0.00000 0.00000 0.00000 - C 2.35893 -0.13789 -0.45652 -0.07971 0.05793 0.00155 1206.89079 410.91252 -523.05122 0.00623 0.00000 0.00000 0.00000 - C 5.15974 -0.14210 -0.42078 -0.01956 -0.02347 -0.00296 380.53812 -1998.46423 142.48291 0.00014 0.00000 0.00000 0.00000 - C 2.97824 1.12294 -0.52510 0.05643 -0.02528 0.03132 -1282.33316 -127.34719 -89.75265 -0.00460 0.00000 0.00000 0.00000 - C 4.46739 1.07049 -0.46383 -0.04435 0.02145 -0.01000 212.10463 369.78918 814.45171 -0.00879 0.00000 0.00000 0.00000 - C 6.19363 0.11992 10.36029 0.06459 0.01023 -0.01248 -103.37994 -276.05780 83.90888 0.03833 0.00000 0.00000 0.00000 - C 0.51632 0.16726 10.31445 0.01382 -0.06818 0.02854 1042.17223 255.34708 -547.65599 0.02260 0.00000 0.00000 0.00000 - C 6.96157 1.32399 10.37154 -0.05033 0.04106 0.00719 177.23748 -438.14263 -674.10334 -0.02973 0.00000 0.00000 0.00000 - C -0.15953 1.33850 10.45204 -0.01613 0.05045 -0.00293 512.58534 483.30986 341.05008 0.02236 0.00000 0.00000 0.00000 - C 2.26587 2.30718 -0.31335 0.07555 0.04758 -0.02933 -308.28558 -10.14685 -355.76177 0.00026 0.00000 0.00000 0.00000 - C 5.13070 2.31661 -0.50522 0.03523 -0.01741 0.00952 -2585.17001 -157.74275 -1063.94957 0.00575 0.00000 0.00000 0.00000 - C 3.04400 3.62201 -0.43157 -0.02745 -0.09652 0.00236 -506.77726 -1407.27858 561.84397 -0.00302 0.00000 0.00000 0.00000 - C 4.42759 3.49838 -0.47203 0.01543 0.06689 -0.00189 222.24765 296.69083 572.54063 0.00743 0.00000 0.00000 0.00000 - C 6.17190 2.61149 10.33299 0.08273 -0.04532 0.02545 132.56496 6.82448 1843.06562 -0.00130 0.00000 0.00000 0.00000 - C 0.57100 2.58151 10.53842 -0.06806 0.01253 -0.02998 -338.53102 397.57581 -563.67421 -0.01363 0.00000 0.00000 0.00000 - C 6.91150 3.81293 10.34781 0.00034 -0.00007 0.01221 1161.08379 -978.96766 -45.42669 0.00869 0.00000 0.00000 0.00000 - C -0.20093 3.83786 10.49254 0.02782 -0.01922 -0.03068 1900.48740 472.26070 -629.99545 -0.02990 0.00000 0.00000 0.00000 -32 -time= 518.000 (fs) Energy= -186.45299 (Hartree) Temperature= 1061.036 (Given Temp.= 660.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54360 -0.14670 -0.30455 0.03524 0.00061 -0.02033 -752.63299 -847.97180 193.27633 0.00327 0.00000 0.00000 0.00000 - C 0.80899 -0.05911 -0.39647 0.08681 -0.02375 0.01909 -1605.98031 328.94176 -522.84476 -0.00158 0.00000 0.00000 0.00000 - C 7.28247 1.07819 -0.25472 -0.03043 0.04461 -0.00608 -146.34631 355.59977 743.34138 -0.01741 0.00000 0.00000 0.00000 - C 0.16793 1.15194 -0.10176 -0.00679 -0.02070 -0.04654 -1113.53824 338.30113 -459.19800 0.00694 0.00000 0.00000 0.00000 - C 1.92434 0.10628 10.33669 0.05507 -0.00440 -0.00851 283.50408 -164.85050 -2001.35938 -0.01224 0.00000 0.00000 0.00000 - C 4.83611 0.15344 10.26649 -0.07890 -0.00311 0.04584 -1331.84847 1504.59253 2123.80538 -0.01705 0.00000 0.00000 0.00000 - C 2.66055 1.35590 10.47264 -0.00252 -0.03631 -0.02257 -0.07102 -681.08220 1260.74829 0.00509 0.00000 0.00000 0.00000 - C 4.07946 1.40305 10.52842 0.02143 -0.04573 -0.02602 1307.74988 700.45590 194.04699 -0.01430 0.00000 0.00000 0.00000 - C 6.57693 2.36989 -0.46234 -0.03386 -0.08843 0.01568 -537.12325 -737.83361 25.94656 -0.00675 0.00000 0.00000 0.00000 - C 0.92610 2.32923 -0.25380 -0.07484 0.05756 -0.00816 100.59066 573.69022 826.88227 0.00699 0.00000 0.00000 0.00000 - C 7.25725 3.53175 -0.45164 0.03855 0.06211 0.01679 -264.65102 800.14580 -1321.68179 0.02217 0.00000 0.00000 0.00000 - C 0.18662 3.63551 -0.44982 -0.02012 -0.06451 0.02552 -326.09823 1146.91445 -1021.93755 -0.02072 0.00000 0.00000 0.00000 - C 1.92355 2.51852 10.27372 0.04310 0.05714 0.03357 765.01016 -424.56188 -1009.09159 0.02575 0.00000 0.00000 0.00000 - C 4.82577 2.60237 10.58213 -0.04723 0.00249 -0.03458 -587.78207 -473.35953 1074.25531 0.02718 0.00000 0.00000 0.00000 - C 2.68962 3.76994 10.19606 -0.03832 0.01655 0.03597 1137.26385 -376.91536 -540.19555 -0.02655 0.00000 0.00000 0.00000 - C 4.09224 3.80293 10.39869 0.00875 0.03077 -0.01749 1018.10026 547.10821 573.84554 -0.00236 0.00000 0.00000 0.00000 - C 2.36747 -0.13150 -0.46157 -0.09069 0.03716 0.00412 853.96084 638.53542 -504.99461 0.00238 0.00000 0.00000 0.00000 - C 5.16266 -0.16259 -0.41951 -0.02930 0.00294 -0.00147 292.03945 -2049.61464 127.17133 -0.00105 0.00000 0.00000 0.00000 - C 2.96801 1.12066 -0.52470 0.07001 -0.02200 0.03076 -1022.91491 -227.83239 40.30811 0.00043 0.00000 0.00000 0.00000 - C 4.46765 1.07498 -0.45628 -0.05086 0.00211 -0.01232 26.03417 449.20000 755.30905 -0.01496 0.00000 0.00000 0.00000 - C 6.19526 0.11764 10.36060 0.05788 0.00778 -0.01240 163.00819 -228.06053 30.99776 0.03181 0.00000 0.00000 0.00000 - C 0.52707 0.16697 10.31027 0.00702 -0.05806 0.02650 1075.31034 -29.10708 -418.73242 0.02249 0.00000 0.00000 0.00000 - C 6.96124 1.32138 10.36524 -0.04567 0.04037 0.01176 -32.48060 -260.45146 -629.63145 -0.02575 0.00000 0.00000 0.00000 - C -0.15518 1.34528 10.45525 -0.01839 0.03990 -0.00629 435.16737 678.74023 321.42020 0.01782 0.00000 0.00000 0.00000 - C 2.26595 2.30902 -0.31802 0.06896 0.04495 -0.02611 7.50446 184.58876 -467.72747 0.00571 0.00000 0.00000 0.00000 - C 5.10686 2.31435 -0.51523 0.06037 -0.01696 0.01355 -2383.22377 -225.40578 -1001.18115 0.01095 0.00000 0.00000 0.00000 - C 3.03792 3.60430 -0.42598 -0.02328 -0.07158 -0.00017 -607.62772 -1770.35647 558.87870 -0.00876 0.00000 0.00000 0.00000 - C 4.43040 3.50402 -0.46651 0.00011 0.05592 -0.00394 280.35132 563.51593 551.98907 0.01239 0.00000 0.00000 0.00000 - C 6.17658 2.60970 10.35204 0.07712 -0.04728 0.02183 467.81332 -178.60079 1905.77531 -0.00034 0.00000 0.00000 0.00000 - C 0.56491 2.58591 10.53168 -0.04768 0.01013 -0.03121 -609.18371 439.87716 -673.63106 -0.01013 0.00000 0.00000 0.00000 - C 6.92287 3.80335 10.34786 -0.00403 0.01135 0.01386 1136.46404 -957.30618 5.51589 0.00444 0.00000 0.00000 0.00000 - C -0.18121 3.84169 10.48513 0.01228 -0.02155 -0.03024 1971.63022 383.10292 -741.30670 -0.02586 0.00000 0.00000 0.00000 -32 -time= 519.000 (fs) Energy= -186.45921 (Hartree) Temperature= 1050.189 (Given Temp.= 660.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53771 -0.15494 -0.30350 0.04181 0.00893 -0.02066 -589.22332 -823.40873 105.22456 0.00678 0.00000 0.00000 0.00000 - C 0.79689 -0.05687 -0.40078 0.09555 -0.01560 0.01812 -1209.91225 223.45360 -431.36895 -0.00067 0.00000 0.00000 0.00000 - C 7.27980 1.08347 -0.24773 -0.04085 0.03743 -0.00867 -266.67969 528.35266 699.11061 -0.01515 0.00000 0.00000 0.00000 - C 0.15681 1.15439 -0.10813 0.00365 -0.01517 -0.04375 -1112.22586 245.00114 -637.20530 0.00919 0.00000 0.00000 0.00000 - C 1.92935 0.10449 10.31685 0.05882 -0.00558 -0.00191 500.87938 -178.51709 -1984.04295 -0.00865 0.00000 0.00000 0.00000 - C 4.81992 0.16797 10.28905 -0.04553 -0.01591 0.03999 -1619.11975 1452.71544 2255.53416 -0.01406 0.00000 0.00000 0.00000 - C 2.66045 1.34779 10.48399 0.00359 -0.02685 -0.02838 -10.32983 -811.51734 1135.78411 0.00069 0.00000 0.00000 0.00000 - C 4.09307 1.40801 10.52925 -0.00275 -0.05011 -0.02123 1361.18415 495.60225 82.78315 -0.00522 0.00000 0.00000 0.00000 - C 6.57032 2.35909 -0.46145 -0.02949 -0.06776 0.01372 -661.30543 -1079.48331 89.19690 -0.01386 0.00000 0.00000 0.00000 - C 0.92403 2.33717 -0.24608 -0.07440 0.05283 -0.01237 -207.38073 793.64720 771.99446 -0.00118 0.00000 0.00000 0.00000 - C 7.25624 3.54208 -0.46382 0.02949 0.03822 0.01839 -100.41347 1032.74696 -1218.82690 0.01984 0.00000 0.00000 0.00000 - C 0.18262 3.64405 -0.45873 -0.02076 -0.07168 0.02700 -399.68490 853.80893 -891.23355 -0.01586 0.00000 0.00000 0.00000 - C 1.93276 2.51671 10.26526 0.03342 0.05388 0.03760 921.00733 -180.35177 -845.89671 0.01986 0.00000 0.00000 0.00000 - C 4.81812 2.59786 10.59118 -0.02383 0.01674 -0.03564 -765.20470 -450.90147 905.13572 0.02341 0.00000 0.00000 0.00000 - C 2.69914 3.76695 10.19226 -0.03886 0.01646 0.03419 951.31433 -299.59529 -379.40917 -0.02447 0.00000 0.00000 0.00000 - C 4.10251 3.80952 10.40356 -0.00323 0.02661 -0.01548 1027.31330 658.43049 487.46895 -0.00285 0.00000 0.00000 0.00000 - C 2.37208 -0.12376 -0.46632 -0.09747 0.01298 0.00682 461.66996 773.55444 -475.09978 -0.00186 0.00000 0.00000 0.00000 - C 5.16431 -0.18243 -0.41833 -0.03526 0.02891 0.00019 164.89220 -1984.26022 117.80406 -0.00181 0.00000 0.00000 0.00000 - C 2.96091 1.11755 -0.52305 0.07930 -0.01622 0.03002 -710.57773 -311.68851 164.74807 0.00585 0.00000 0.00000 0.00000 - C 4.46583 1.07944 -0.44943 -0.05509 -0.01581 -0.01405 -182.15111 446.10999 685.31490 -0.01962 0.00000 0.00000 0.00000 - C 6.19921 0.11574 10.36040 0.04589 0.00568 -0.01167 394.96910 -190.36927 -20.45842 0.02371 0.00000 0.00000 0.00000 - C 0.53783 0.16432 10.30727 0.00045 -0.04433 0.02436 1075.99199 -265.27235 -299.74297 0.02084 0.00000 0.00000 0.00000 - C 6.95906 1.32049 10.35959 -0.03831 0.03829 0.01607 -217.95745 -88.95400 -565.28322 -0.02015 0.00000 0.00000 0.00000 - C -0.15169 1.35352 10.45812 -0.01977 0.02608 -0.00998 348.81848 823.88277 287.31836 0.01264 0.00000 0.00000 0.00000 - C 2.26884 2.31266 -0.32365 0.05631 0.03906 -0.02236 288.76438 363.18033 -562.15717 0.01019 0.00000 0.00000 0.00000 - C 5.08612 2.31146 -0.52443 0.07996 -0.01398 0.01704 -2074.79144 -288.74746 -919.86450 0.01516 0.00000 0.00000 0.00000 - C 3.03105 3.58414 -0.42055 -0.01799 -0.04147 -0.00306 -686.78634 -2016.38235 543.57202 -0.01374 0.00000 0.00000 0.00000 - C 4.43313 3.51179 -0.46129 -0.01483 0.03946 -0.00594 273.51670 777.02873 521.48744 0.01674 0.00000 0.00000 0.00000 - C 6.18428 2.60603 10.37149 0.06598 -0.04676 0.01843 770.37061 -366.91246 1945.17739 0.00019 0.00000 0.00000 0.00000 - C 0.55703 2.59060 10.52385 -0.02479 0.00688 -0.03225 -787.86753 469.75127 -783.49602 -0.00594 0.00000 0.00000 0.00000 - C 6.93377 3.79449 10.34848 -0.00716 0.02160 0.01521 1090.45800 -886.06350 61.88869 0.00036 0.00000 0.00000 0.00000 - C -0.16151 3.84454 10.47667 -0.00403 -0.02272 -0.02917 1970.46161 285.15890 -845.45794 -0.02034 0.00000 0.00000 0.00000 -32 -time= 520.000 (fs) Energy= -186.46254 (Hartree) Temperature= 1020.934 (Given Temp.= 659.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53370 -0.16256 -0.30332 0.04454 0.01739 -0.02062 -401.48005 -762.73017 17.87734 0.00953 0.00000 0.00000 0.00000 - C 0.78904 -0.05534 -0.40423 0.09990 -0.00817 0.01694 -784.95517 153.28606 -344.88364 -0.00035 0.00000 0.00000 0.00000 - C 7.27555 1.09012 -0.24130 -0.04821 0.02809 -0.01096 -425.17144 665.20201 643.07332 -0.01166 0.00000 0.00000 0.00000 - C 0.14616 1.15615 -0.11610 0.01388 -0.00957 -0.04079 -1064.52291 175.97108 -796.69970 0.01074 0.00000 0.00000 0.00000 - C 1.93660 0.10253 10.29752 0.05855 -0.00650 0.00444 725.71335 -196.00149 -1933.35576 -0.00473 0.00000 0.00000 0.00000 - C 4.80235 0.18142 10.31257 -0.00981 -0.03019 0.03285 -1756.78407 1345.02072 2351.80371 -0.01074 0.00000 0.00000 0.00000 - C 2.66049 1.33882 10.49386 0.00902 -0.01562 -0.03376 4.61960 -896.94559 986.58612 -0.00406 0.00000 0.00000 0.00000 - C 4.10617 1.41078 10.52919 -0.02734 -0.05090 -0.01614 1309.82336 276.85231 -6.20749 0.00477 0.00000 0.00000 0.00000 - C 6.56270 2.34586 -0.46003 -0.02393 -0.04422 0.01136 -761.88483 -1323.65649 142.38599 -0.01980 0.00000 0.00000 0.00000 - C 0.91899 2.34703 -0.23910 -0.06858 0.04550 -0.01675 -504.30198 985.39755 698.73549 -0.00957 0.00000 0.00000 0.00000 - C 7.25647 3.55366 -0.47490 0.01981 0.01301 0.01974 22.71144 1157.93713 -1108.02700 0.01697 0.00000 0.00000 0.00000 - C 0.17789 3.64942 -0.46628 -0.01946 -0.07452 0.02823 -472.41142 536.58451 -755.01830 -0.01032 0.00000 0.00000 0.00000 - C 1.94306 2.51716 10.25858 0.02315 0.04806 0.04106 1029.97363 44.43144 -667.85938 0.01307 0.00000 0.00000 0.00000 - C 4.80972 2.59417 10.59851 0.00081 0.03027 -0.03621 -839.67261 -369.40040 733.15148 0.01809 0.00000 0.00000 0.00000 - C 2.70679 3.76471 10.18997 -0.03693 0.01636 0.03221 764.95906 -223.73150 -229.02757 -0.02137 0.00000 0.00000 0.00000 - C 4.11235 3.81699 10.40766 -0.01532 0.02079 -0.01340 983.85398 747.36894 409.96038 -0.00312 0.00000 0.00000 0.00000 - C 2.37259 -0.11573 -0.47065 -0.10112 -0.01091 0.00957 51.02049 803.60223 -433.35643 -0.00647 0.00000 0.00000 0.00000 - C 5.16447 -0.20051 -0.41718 -0.03691 0.05325 0.00184 16.40618 -1807.93718 115.02416 -0.00214 0.00000 0.00000 0.00000 - C 2.95724 1.11386 -0.52023 0.08385 -0.00904 0.02918 -366.53702 -368.55694 282.11682 0.01097 0.00000 0.00000 0.00000 - C 4.46182 1.08312 -0.44335 -0.05669 -0.03071 -0.01518 -401.17382 368.51753 607.76634 -0.02260 0.00000 0.00000 0.00000 - C 6.20491 0.11412 10.35972 0.03162 0.00393 -0.01007 570.28376 -161.63316 -67.46469 0.01480 0.00000 0.00000 0.00000 - C 0.54829 0.15994 10.30535 -0.00484 -0.02880 0.02203 1046.07320 -438.02519 -191.74732 0.01788 0.00000 0.00000 0.00000 - C 6.95539 1.32119 10.35476 -0.02886 0.03473 0.01998 -367.56501 69.65180 -483.19949 -0.01349 0.00000 0.00000 0.00000 - C -0.14911 1.36258 10.46050 -0.02047 0.01075 -0.01372 258.01040 905.80774 238.10998 0.00716 0.00000 0.00000 0.00000 - C 2.27393 2.31777 -0.33001 0.03882 0.02941 -0.01820 509.64454 511.56963 -636.72691 0.01364 0.00000 0.00000 0.00000 - C 5.06924 2.30809 -0.53267 0.09348 -0.00903 0.02006 -1687.79393 -337.17570 -823.37635 0.01761 0.00000 0.00000 0.00000 - C 3.02365 3.56288 -0.41540 -0.01108 -0.00863 -0.00614 -739.78778 -2125.79377 514.98737 -0.01686 0.00000 0.00000 0.00000 - C 4.43518 3.52094 -0.45647 -0.02838 0.01827 -0.00795 205.04829 914.83837 481.82306 0.02032 0.00000 0.00000 0.00000 - C 6.19445 2.60057 10.39112 0.05114 -0.04335 0.01495 1016.41144 -546.58299 1962.78036 0.00052 0.00000 0.00000 0.00000 - C 0.54838 2.59544 10.51493 -0.00140 0.00279 -0.03282 -865.56055 483.88453 -891.80364 -0.00132 0.00000 0.00000 0.00000 - C 6.94406 3.78677 10.34970 -0.00928 0.03012 0.01622 1029.14121 -771.94602 121.96332 -0.00373 0.00000 0.00000 0.00000 - C -0.14255 3.84638 10.46728 -0.02032 -0.02245 -0.02754 1895.90866 184.19305 -939.39155 -0.01372 0.00000 0.00000 0.00000 -32 -time= 521.000 (fs) Energy= -186.46216 (Hartree) Temperature= 964.417 (Given Temp.= 659.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53162 -0.16923 -0.30399 0.04314 0.02555 -0.02020 -207.15506 -667.07676 -66.61504 0.01117 0.00000 0.00000 0.00000 - C 0.78551 -0.05419 -0.40688 0.09986 -0.00259 0.01553 -352.96666 115.01435 -264.74881 -0.00063 0.00000 0.00000 0.00000 - C 7.26948 1.09770 -0.23553 -0.05133 0.01681 -0.01275 -607.30279 757.67155 577.41981 -0.00736 0.00000 0.00000 0.00000 - C 0.13643 1.15746 -0.12546 0.02279 -0.00425 -0.03769 -973.21312 131.28118 -936.56883 0.01143 0.00000 0.00000 0.00000 - C 1.94600 0.10037 10.27899 0.05425 -0.00703 0.01033 940.14744 -216.04694 -1852.12587 -0.00090 0.00000 0.00000 0.00000 - C 4.78496 0.19320 10.33665 0.02487 -0.04531 0.02493 -1739.18077 1178.22389 2408.41166 -0.00700 0.00000 0.00000 0.00000 - C 2.66091 1.32951 10.50203 0.01357 -0.00358 -0.03854 41.19012 -931.14492 816.96946 -0.00874 0.00000 0.00000 0.00000 - C 4.11773 1.41139 10.52847 -0.05002 -0.04691 -0.01088 1155.85014 60.78972 -71.71213 0.01466 0.00000 0.00000 0.00000 - C 6.55436 2.33125 -0.45819 -0.01892 -0.02012 0.00863 -834.24018 -1460.20165 183.86919 -0.02388 0.00000 0.00000 0.00000 - C 0.91132 2.35841 -0.23302 -0.05895 0.03602 -0.02114 -766.65181 1138.19172 607.69869 -0.01753 0.00000 0.00000 0.00000 - C 7.25749 3.56539 -0.48482 0.01073 -0.01076 0.02085 102.57836 1172.96157 -991.53987 0.01409 0.00000 0.00000 0.00000 - C 0.17253 3.65158 -0.47244 -0.01616 -0.07264 0.02926 -536.06136 215.95015 -615.54592 -0.00457 0.00000 0.00000 0.00000 - C 1.95396 2.51954 10.25379 0.01306 0.04029 0.04370 1090.47718 238.41666 -479.05776 0.00587 0.00000 0.00000 0.00000 - C 4.80163 2.59182 10.60413 0.02368 0.04131 -0.03608 -808.87333 -234.20903 561.84222 0.01161 0.00000 0.00000 0.00000 - C 2.71268 3.76321 10.18907 -0.03306 0.01627 0.03009 589.78641 -149.88099 -90.58101 -0.01750 0.00000 0.00000 0.00000 - C 4.12125 3.82507 10.41108 -0.02637 0.01357 -0.01131 889.41401 807.45883 341.99320 -0.00317 0.00000 0.00000 0.00000 - C 2.36898 -0.10840 -0.47446 -0.10189 -0.03120 0.01218 -361.85879 732.92799 -380.32031 -0.01135 0.00000 0.00000 0.00000 - C 5.16313 -0.21584 -0.41600 -0.03463 0.07477 0.00344 -134.20468 -1532.25539 118.69244 -0.00209 0.00000 0.00000 0.00000 - C 2.95711 1.10993 -0.51631 0.08335 -0.00195 0.02819 -13.48359 -393.27251 391.49287 0.01514 0.00000 0.00000 0.00000 - C 4.45563 1.08544 -0.43809 -0.05516 -0.04138 -0.01585 -618.54798 231.55348 526.08409 -0.02395 0.00000 0.00000 0.00000 - C 6.21172 0.11272 10.35866 0.01744 0.00245 -0.00750 680.27908 -140.38586 -106.25249 0.00583 0.00000 0.00000 0.00000 - C 0.55822 0.15453 10.30439 -0.00824 -0.01312 0.01942 992.20429 -540.84836 -95.94740 0.01393 0.00000 0.00000 0.00000 - C 6.95066 1.32327 10.35090 -0.01789 0.02946 0.02337 -472.86619 208.59449 -386.19151 -0.00620 0.00000 0.00000 0.00000 - C -0.14745 1.37178 10.46225 -0.02046 -0.00455 -0.01722 166.35936 919.89847 174.49284 0.00161 0.00000 0.00000 0.00000 - C 2.28044 2.32392 -0.33691 0.01838 0.01604 -0.01379 650.88296 614.44244 -689.96653 0.01625 0.00000 0.00000 0.00000 - C 5.05671 2.30446 -0.53981 0.10080 -0.00332 0.02272 -1252.37605 -362.88539 -714.93073 0.01782 0.00000 0.00000 0.00000 - C 3.01605 3.54197 -0.41067 -0.00252 0.02471 -0.00918 -760.60927 -2091.39102 473.13030 -0.01748 0.00000 0.00000 0.00000 - C 4.43601 3.53053 -0.45214 -0.03957 -0.00562 -0.00993 82.98419 959.20941 433.67078 0.02295 0.00000 0.00000 0.00000 - C 6.20636 2.59352 10.41072 0.03443 -0.03666 0.01121 1191.20287 -705.01422 1959.33853 0.00088 0.00000 0.00000 0.00000 - C 0.53995 2.60024 10.50497 0.02076 -0.00209 -0.03279 -842.88102 479.40056 -996.18057 0.00342 0.00000 0.00000 0.00000 - C 6.95364 3.78053 10.35154 -0.01066 0.03649 0.01693 957.80466 -624.22081 183.89453 -0.00790 0.00000 0.00000 0.00000 - C -0.12504 3.84725 10.45707 -0.03564 -0.02059 -0.02551 1751.31157 86.84739 -1020.71583 -0.00640 0.00000 0.00000 0.00000 -32 -time= 522.000 (fs) Energy= -186.45904 (Hartree) Temperature= 884.792 (Given Temp.= 659.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53138 -0.17463 -0.30545 0.03798 0.03302 -0.01950 -24.55817 -539.73140 -146.33541 0.01166 0.00000 0.00000 0.00000 - C 0.78617 -0.05318 -0.40880 0.09553 0.00057 0.01390 65.14165 100.42272 -192.36907 -0.00140 0.00000 0.00000 0.00000 - C 7.26154 1.10569 -0.23048 -0.04946 0.00398 -0.01404 -794.23111 799.12510 505.15284 -0.00274 0.00000 0.00000 0.00000 - C 0.12797 1.15856 -0.13603 0.02944 0.00055 -0.03446 -846.16394 109.36544 -1056.53868 0.01109 0.00000 0.00000 0.00000 - C 1.95728 0.09800 10.26155 0.04625 -0.00692 0.01561 1127.26771 -236.97436 -1744.69881 0.00250 0.00000 0.00000 0.00000 - C 4.76920 0.20273 10.36090 0.05585 -0.05992 0.01682 -1576.59106 952.50238 2424.37426 -0.00285 0.00000 0.00000 0.00000 - C 2.66185 1.32038 10.50834 0.01720 0.00841 -0.04255 94.88448 -912.72714 631.48545 -0.01287 0.00000 0.00000 0.00000 - C 4.12685 1.41007 10.52734 -0.06865 -0.03782 -0.00583 911.83721 -131.88055 -113.41589 0.02342 0.00000 0.00000 0.00000 - C 6.54555 2.31635 -0.45606 -0.01531 0.00311 0.00562 -881.51755 -1490.23806 212.37093 -0.02575 0.00000 0.00000 0.00000 - C 0.90153 2.37085 -0.22802 -0.04715 0.02469 -0.02536 -978.90968 1244.18606 500.28863 -0.02435 0.00000 0.00000 0.00000 - C 7.25892 3.57626 -0.49354 0.00280 -0.03128 0.02165 142.56581 1087.74089 -871.84205 0.01139 0.00000 0.00000 0.00000 - C 0.16671 3.65071 -0.47719 -0.01108 -0.06604 0.03003 -582.68541 -86.71255 -474.96991 0.00111 0.00000 0.00000 0.00000 - C 1.96501 2.52348 10.25095 0.00355 0.03124 0.04533 1104.99676 393.60984 -284.68449 -0.00119 0.00000 0.00000 0.00000 - C 4.79479 2.59124 10.60809 0.04242 0.04819 -0.03528 -684.04684 -58.14089 395.38398 0.00441 0.00000 0.00000 0.00000 - C 2.71703 3.76242 10.18941 -0.02773 0.01613 0.02785 434.70326 -78.52428 34.77889 -0.01316 0.00000 0.00000 0.00000 - C 4.12875 3.83341 10.41392 -0.03541 0.00533 -0.00919 750.89357 833.98651 283.88774 -0.00289 0.00000 0.00000 0.00000 - C 2.36135 -0.10260 -0.47763 -0.09926 -0.04549 0.01444 -762.82190 580.28872 -317.44866 -0.01629 0.00000 0.00000 0.00000 - C 5.16043 -0.22758 -0.41471 -0.02959 0.09202 0.00483 -270.07368 -1174.36875 128.41500 -0.00193 0.00000 0.00000 0.00000 - C 2.96036 1.10606 -0.51139 0.07735 0.00354 0.02708 325.55381 -387.27284 492.06322 0.01794 0.00000 0.00000 0.00000 - C 4.44742 1.08599 -0.43366 -0.05002 -0.04725 -0.01618 -820.65191 55.27497 443.02643 -0.02373 0.00000 0.00000 0.00000 - C 6.21899 0.11146 10.35733 0.00488 0.00111 -0.00421 727.06543 -125.46604 -133.01462 -0.00265 0.00000 0.00000 0.00000 - C 0.56745 0.14878 10.30425 -0.00964 0.00138 0.01655 923.67302 -575.01264 -13.75047 0.00934 0.00000 0.00000 0.00000 - C 6.94537 1.32648 10.34812 -0.00618 0.02243 0.02610 -528.73107 320.83365 -277.64741 0.00132 0.00000 0.00000 0.00000 - C -0.14667 1.38047 10.46323 -0.01956 -0.01848 -0.02032 77.42307 868.84573 98.33144 -0.00381 0.00000 0.00000 0.00000 - C 2.28747 2.33049 -0.34413 -0.00284 -0.00034 -0.00933 702.53239 657.81669 -721.59667 0.01810 0.00000 0.00000 0.00000 - C 5.04873 2.30083 -0.54579 0.10210 0.00180 0.02518 -798.61164 -363.52925 -597.42613 0.01587 0.00000 0.00000 0.00000 - C 3.00861 3.52280 -0.40648 0.00684 0.05649 -0.01193 -743.88198 -1917.03467 419.07340 -0.01546 0.00000 0.00000 0.00000 - C 4.43520 3.53955 -0.44836 -0.04733 -0.02929 -0.01177 -80.59941 902.45061 377.94301 0.02451 0.00000 0.00000 0.00000 - C 6.21925 2.58523 10.43007 0.01729 -0.02664 0.00723 1288.92792 -828.95545 1935.48716 0.00135 0.00000 0.00000 0.00000 - C 0.53266 2.60478 10.49403 0.04031 -0.00764 -0.03210 -728.68528 453.94401 -1094.16473 0.00795 0.00000 0.00000 0.00000 - C 6.96245 3.77599 10.35400 -0.01166 0.04047 0.01729 880.66991 -453.95379 246.10631 -0.01204 0.00000 0.00000 0.00000 - C -0.10959 3.84725 10.44619 -0.04906 -0.01729 -0.02320 1544.62463 0.12933 -1088.26571 0.00116 0.00000 0.00000 0.00000 -32 -time= 523.000 (fs) Energy= -186.45530 (Hartree) Temperature= 796.244 (Given Temp.= 658.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53268 -0.17849 -0.30765 0.02986 0.03930 -0.01853 130.46731 -385.60940 -220.00875 0.01124 0.00000 0.00000 0.00000 - C 0.79067 -0.05219 -0.41009 0.08710 0.00136 0.01206 450.31554 98.98542 -128.82704 -0.00245 0.00000 0.00000 0.00000 - C 7.25188 1.11355 -0.22618 -0.04244 -0.00989 -0.01487 -965.21154 785.41907 429.29879 0.00178 0.00000 0.00000 0.00000 - C 0.12102 1.15963 -0.14760 0.03327 0.00461 -0.03108 -695.08624 107.48782 -1156.93529 0.00962 0.00000 0.00000 0.00000 - C 1.97001 0.09544 10.24538 0.03518 -0.00602 0.02029 1272.81721 -256.22021 -1616.23516 0.00524 0.00000 0.00000 0.00000 - C 4.75629 0.20946 10.38492 0.08117 -0.07224 0.00901 -1291.06752 673.80791 2402.01539 0.00144 0.00000 0.00000 0.00000 - C 2.66347 1.31193 10.51270 0.01991 0.01959 -0.04573 161.12748 -844.49751 435.22416 -0.01598 0.00000 0.00000 0.00000 - C 4.13284 1.40726 10.52601 -0.08131 -0.02468 -0.00136 599.24035 -280.41660 -132.87470 0.03025 0.00000 0.00000 0.00000 - C 6.53644 2.30213 -0.45379 -0.01311 0.02461 0.00255 -910.69670 -1421.97156 227.21485 -0.02534 0.00000 0.00000 0.00000 - C 0.89019 2.38383 -0.22423 -0.03453 0.01177 -0.02911 -1133.62710 1297.88074 378.66773 -0.02939 0.00000 0.00000 0.00000 - C 7.26041 3.58547 -0.50105 -0.00400 -0.04754 0.02224 148.60369 920.17591 -751.45872 0.00880 0.00000 0.00000 0.00000 - C 0.16065 3.64720 -0.48054 -0.00490 -0.05535 0.03050 -605.86949 -351.42601 -335.41423 0.00650 0.00000 0.00000 0.00000 - C 1.97579 2.52853 10.25004 -0.00517 0.02162 0.04588 1078.15960 505.65791 -90.15429 -0.00764 0.00000 0.00000 0.00000 - C 4.78993 2.59264 10.61046 0.05571 0.04991 -0.03396 -486.35309 139.56070 237.44239 -0.00304 0.00000 0.00000 0.00000 - C 2.72009 3.76232 10.19088 -0.02153 0.01585 0.02558 305.97711 -10.16863 146.45053 -0.00864 0.00000 0.00000 0.00000 - C 4.13455 3.84165 10.41628 -0.04177 -0.00353 -0.00701 579.20443 824.46349 235.97570 -0.00213 0.00000 0.00000 0.00000 - C 2.34998 -0.09886 -0.48010 -0.09244 -0.05290 0.01632 -1137.02938 374.03871 -247.03056 -0.02091 0.00000 0.00000 0.00000 - C 5.15663 -0.23515 -0.41328 -0.02354 0.10345 0.00586 -380.00265 -757.14080 143.19533 -0.00203 0.00000 0.00000 0.00000 - C 2.96663 1.10247 -0.50556 0.06556 0.00645 0.02569 627.25646 -358.46462 583.52326 0.01927 0.00000 0.00000 0.00000 - C 4.43749 1.08461 -0.43005 -0.04087 -0.04828 -0.01627 -992.91918 -138.49202 360.78916 -0.02202 0.00000 0.00000 0.00000 - C 6.22619 0.11030 10.35588 -0.00542 -0.00003 -0.00040 719.72705 -116.27115 -145.16640 -0.01021 0.00000 0.00000 0.00000 - C 0.57595 0.14330 10.30479 -0.00953 0.01367 0.01344 850.06430 -547.93552 53.88153 0.00445 0.00000 0.00000 0.00000 - C 6.94003 1.33048 10.34651 0.00560 0.01370 0.02804 -534.03155 399.82680 -161.42915 0.00865 0.00000 0.00000 0.00000 - C -0.14672 1.38808 10.46335 -0.01755 -0.03006 -0.02285 -4.80983 761.41641 12.19415 -0.00892 0.00000 0.00000 0.00000 - C 2.29411 2.33681 -0.35145 -0.02260 -0.01798 -0.00511 664.76639 631.85334 -732.51688 0.01905 0.00000 0.00000 0.00000 - C 5.04518 2.29740 -0.55052 0.09771 0.00534 0.02742 -354.49164 -342.66935 -472.96948 0.01222 0.00000 0.00000 0.00000 - C 3.00173 3.50664 -0.40293 0.01570 0.08452 -0.01427 -688.33409 -1616.23824 354.98204 -0.01125 0.00000 0.00000 0.00000 - C 4.43251 3.54705 -0.44520 -0.05067 -0.04939 -0.01339 -269.59799 749.90810 316.01867 0.02491 0.00000 0.00000 0.00000 - C 6.23236 2.57617 10.44900 0.00078 -0.01355 0.00330 1310.94397 -906.09301 1892.48552 0.00196 0.00000 0.00000 0.00000 - C 0.52728 2.60884 10.48219 0.05612 -0.01347 -0.03086 -537.90884 405.97472 -1183.57410 0.01192 0.00000 0.00000 0.00000 - C 6.97045 3.77326 10.35707 -0.01255 0.04203 0.01736 800.48317 -272.80795 307.01762 -0.01586 0.00000 0.00000 0.00000 - C -0.09671 3.84655 10.43477 -0.05978 -0.01287 -0.02068 1287.88277 -70.03446 -1141.78207 0.00850 0.00000 0.00000 0.00000 -32 -time= 524.000 (fs) Energy= -186.45327 (Hartree) Temperature= 716.179 (Given Temp.= 658.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53515 -0.18060 -0.31052 0.01989 0.04384 -0.01743 246.50342 -211.38705 -286.65258 0.01024 0.00000 0.00000 0.00000 - C 0.79853 -0.05119 -0.41084 0.07464 0.00028 0.01024 786.13812 100.66679 -74.97320 -0.00351 0.00000 0.00000 0.00000 - C 7.24088 1.12070 -0.22266 -0.03090 -0.02384 -0.01543 -1100.08392 715.04476 352.45036 0.00580 0.00000 0.00000 0.00000 - C 0.11569 1.16085 -0.15998 0.03419 0.00776 -0.02759 -533.35768 122.04467 -1238.37969 0.00699 0.00000 0.00000 0.00000 - C 1.98367 0.09273 10.23067 0.02208 -0.00417 0.02444 1366.40351 -270.76267 -1471.63764 0.00718 0.00000 0.00000 0.00000 - C 4.74717 0.21301 10.40837 0.09956 -0.08007 0.00191 -912.14069 354.90567 2345.93876 0.00531 0.00000 0.00000 0.00000 - C 2.66582 1.30461 10.51503 0.02170 0.02933 -0.04799 235.65113 -732.50745 233.01388 -0.01769 0.00000 0.00000 0.00000 - C 4.13530 1.40357 10.52468 -0.08675 -0.00990 0.00234 246.45194 -369.68362 -133.26360 0.03464 0.00000 0.00000 0.00000 - C 6.52715 2.28946 -0.45150 -0.01170 0.04380 -0.00039 -928.74443 -1267.36685 228.78370 -0.02285 0.00000 0.00000 0.00000 - C 0.87790 2.39678 -0.22177 -0.02176 -0.00246 -0.03208 -1229.92497 1295.54899 246.04114 -0.03220 0.00000 0.00000 0.00000 - C 7.26167 3.59239 -0.50738 -0.00988 -0.05918 0.02261 126.64614 691.92438 -632.32513 0.00616 0.00000 0.00000 0.00000 - C 0.15463 3.64157 -0.48253 0.00152 -0.04151 0.03048 -602.37060 -562.31097 -198.82210 0.01140 0.00000 0.00000 0.00000 - C 1.98595 2.53427 10.25104 -0.01297 0.01201 0.04533 1015.62642 573.82640 99.35083 -0.01316 0.00000 0.00000 0.00000 - C 4.78751 2.59600 10.61137 0.06304 0.04636 -0.03227 -241.70500 336.55472 90.58831 -0.01024 0.00000 0.00000 0.00000 - C 2.72216 3.76287 10.19332 -0.01500 0.01533 0.02332 206.88555 54.49419 244.51392 -0.00412 0.00000 0.00000 0.00000 - C 4.13842 3.84943 10.41827 -0.04501 -0.01240 -0.00480 387.50749 778.34830 198.43198 -0.00074 0.00000 0.00000 0.00000 - C 2.33530 -0.09740 -0.48182 -0.08062 -0.05371 0.01782 -1468.01700 145.10409 -171.33235 -0.02470 0.00000 0.00000 0.00000 - C 5.15202 -0.23824 -0.41167 -0.01814 0.10766 0.00645 -460.78681 -308.46267 161.43554 -0.00267 0.00000 0.00000 0.00000 - C 2.97532 1.09929 -0.49891 0.04805 0.00656 0.02392 868.91711 -318.48647 665.18386 0.01932 0.00000 0.00000 0.00000 - C 4.42629 1.08132 -0.42724 -0.02767 -0.04502 -0.01608 -1120.35936 -328.90334 280.90166 -0.01890 0.00000 0.00000 0.00000 - C 6.23289 0.10918 10.35447 -0.01333 -0.00089 0.00365 670.02430 -111.91534 -141.20478 -0.01648 0.00000 0.00000 0.00000 - C 0.58374 0.13859 10.30586 -0.00856 0.02314 0.01015 778.66435 -471.37747 106.28315 -0.00039 0.00000 0.00000 0.00000 - C 6.93512 1.33488 10.34609 0.01673 0.00369 0.02904 -490.71754 439.96898 -41.51474 0.01548 0.00000 0.00000 0.00000 - C -0.14748 1.39418 10.46254 -0.01423 -0.03872 -0.02478 -75.79895 610.17042 -80.95268 -0.01356 0.00000 0.00000 0.00000 - C 2.29959 2.34216 -0.35870 -0.03897 -0.03435 -0.00124 547.50171 534.58163 -724.99684 0.01887 0.00000 0.00000 0.00000 - C 5.04574 2.29432 -0.55395 0.08805 0.00702 0.02943 55.35807 -307.80187 -343.55268 0.00759 0.00000 0.00000 0.00000 - C 2.99574 3.49452 -0.40009 0.02226 0.10644 -0.01603 -598.14694 -1211.19808 283.44327 -0.00562 0.00000 0.00000 0.00000 - C 4.42786 3.55226 -0.44270 -0.04885 -0.06321 -0.01464 -464.67261 520.74465 249.51332 0.02409 0.00000 0.00000 0.00000 - C 6.24499 2.56690 10.46732 -0.01430 0.00188 -0.00045 1263.56078 -926.08548 1832.89090 0.00264 0.00000 0.00000 0.00000 - C 0.52439 2.61219 10.46956 0.06744 -0.01904 -0.02907 -289.60710 335.70127 -1263.07631 0.01499 0.00000 0.00000 0.00000 - C 6.97764 3.77235 10.36072 -0.01352 0.04125 0.01717 718.74225 -91.87052 365.55716 -0.01901 0.00000 0.00000 0.00000 - C -0.08675 3.84535 10.42296 -0.06698 -0.00791 -0.01810 995.85132 -119.51006 -1181.63745 0.01514 0.00000 0.00000 0.00000 -32 -time= 525.000 (fs) Energy= -186.45458 (Hartree) Temperature= 658.389 (Given Temp.= 658.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53832 -0.18086 -0.31398 0.00920 0.04617 -0.01631 317.51276 -25.42435 -346.10005 0.00903 0.00000 0.00000 0.00000 - C 0.80911 -0.05021 -0.41115 0.05832 -0.00194 0.00850 1058.01946 97.86823 -30.50902 -0.00431 0.00000 0.00000 0.00000 - C 7.22906 1.12660 -0.21990 -0.01618 -0.03667 -0.01588 -1182.39385 590.48583 276.15322 0.00903 0.00000 0.00000 0.00000 - C 0.11195 1.16234 -0.17300 0.03254 0.00983 -0.02392 -373.93271 148.75305 -1301.84907 0.00332 0.00000 0.00000 0.00000 - C 1.99769 0.08996 10.21752 0.00802 -0.00133 0.02811 1402.53538 -277.09530 -1315.09551 0.00821 0.00000 0.00000 0.00000 - C 4.74244 0.21318 10.43100 0.11030 -0.08163 -0.00421 -472.93308 16.44736 2262.08645 0.00818 0.00000 0.00000 0.00000 - C 2.66897 1.29876 10.51532 0.02244 0.03720 -0.04934 314.42258 -585.00128 29.37142 -0.01769 0.00000 0.00000 0.00000 - C 4.13415 1.39961 10.52349 -0.08437 0.00359 0.00514 -114.83369 -395.38945 -118.57856 0.03639 0.00000 0.00000 0.00000 - C 6.51775 2.27905 -0.44932 -0.01002 0.05993 -0.00293 -939.89140 -1040.30172 218.26416 -0.01872 0.00000 0.00000 0.00000 - C 0.86519 2.40913 -0.22071 -0.00923 -0.01762 -0.03419 -1270.08954 1234.98837 106.38154 -0.03253 0.00000 0.00000 0.00000 - C 7.26249 3.59664 -0.51254 -0.01513 -0.06598 0.02296 81.64196 425.02046 -515.97322 0.00322 0.00000 0.00000 0.00000 - C 0.14890 3.63449 -0.48321 0.00718 -0.02567 0.02994 -572.67700 -708.61795 -67.47709 0.01556 0.00000 0.00000 0.00000 - C 1.99518 2.54027 10.25383 -0.01973 0.00304 0.04372 923.37340 600.10922 279.24286 -0.01750 0.00000 0.00000 0.00000 - C 4.78774 2.60112 10.61093 0.06480 0.03835 -0.03036 23.29701 511.34307 -43.76127 -0.01671 0.00000 0.00000 0.00000 - C 2.72354 3.76401 10.19662 -0.00865 0.01443 0.02115 137.98221 114.51496 329.50441 0.00021 0.00000 0.00000 0.00000 - C 4.14032 3.85641 10.41998 -0.04503 -0.02080 -0.00253 189.91166 697.67834 171.22890 0.00133 0.00000 0.00000 0.00000 - C 2.31792 -0.09819 -0.48274 -0.06344 -0.04927 0.01893 -1737.52753 -78.28046 -92.39286 -0.02703 0.00000 0.00000 0.00000 - C 5.14686 -0.23684 -0.40985 -0.01455 0.10403 0.00652 -516.33440 140.03683 181.29277 -0.00398 0.00000 0.00000 0.00000 - C 2.98562 1.09649 -0.49155 0.02543 0.00454 0.02170 1029.75883 -279.45041 736.18403 0.01839 0.00000 0.00000 0.00000 - C 4.41440 1.07633 -0.42519 -0.01081 -0.03838 -0.01566 -1188.76210 -498.54924 204.76500 -0.01450 0.00000 0.00000 0.00000 - C 6.23878 0.10807 10.35326 -0.01900 -0.00140 0.00773 589.82160 -111.14874 -120.87829 -0.02120 0.00000 0.00000 0.00000 - C 0.59088 0.13500 10.30729 -0.00750 0.02943 0.00679 713.57091 -359.14714 143.26863 -0.00488 0.00000 0.00000 0.00000 - C 6.93109 1.33926 10.34687 0.02645 -0.00681 0.02920 -403.73046 437.74826 77.85537 0.02150 0.00000 0.00000 0.00000 - C -0.14879 1.39848 10.46076 -0.00955 -0.04422 -0.02613 -130.54461 429.36960 -178.23447 -0.01753 0.00000 0.00000 0.00000 - C 2.30327 2.34590 -0.36572 -0.05014 -0.04654 0.00213 368.15659 374.45098 -701.68665 0.01728 0.00000 0.00000 0.00000 - C 5.04984 2.29165 -0.55606 0.07376 0.00713 0.03106 410.12792 -267.32618 -210.82616 0.00272 0.00000 0.00000 0.00000 - C 2.99090 3.48720 -0.39802 0.02488 0.11977 -0.01723 -484.56130 -732.39908 207.39241 0.00044 0.00000 0.00000 0.00000 - C 4.42142 3.55470 -0.44090 -0.04165 -0.06919 -0.01542 -644.54073 244.16942 180.42265 0.02209 0.00000 0.00000 0.00000 - C 6.25656 2.55808 10.48492 -0.02731 0.01835 -0.00387 1156.23676 -882.31019 1759.51200 0.00332 0.00000 0.00000 0.00000 - C 0.52434 2.61465 10.45625 0.07382 -0.02373 -0.02681 -4.92392 245.41230 -1331.60084 0.01693 0.00000 0.00000 0.00000 - C 6.98400 3.77314 10.36493 -0.01460 0.03848 0.01674 635.88271 78.95628 420.89970 -0.02125 0.00000 0.00000 0.00000 - C -0.07990 3.84389 10.41087 -0.07016 -0.00303 -0.01546 685.42454 -146.91108 -1208.86250 0.02069 0.00000 0.00000 0.00000 -32 -time= 526.000 (fs) Energy= -186.45958 (Hartree) Temperature= 628.413 (Given Temp.= 657.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54175 -0.17923 -0.31797 -0.00122 0.04586 -0.01524 342.38168 162.70672 -398.71914 0.00791 0.00000 0.00000 0.00000 - C 0.82164 -0.04935 -0.41110 0.03813 -0.00459 0.00707 1253.11385 86.17601 5.14268 -0.00461 0.00000 0.00000 0.00000 - C 7.21704 1.13079 -0.21789 -0.00001 -0.04688 -0.01651 -1201.85426 418.75881 200.97583 0.01120 0.00000 0.00000 0.00000 - C 0.10967 1.16417 -0.18648 0.02893 0.01068 -0.02019 -227.42260 182.80481 -1348.00917 -0.00118 0.00000 0.00000 0.00000 - C 2.01150 0.08725 10.20602 -0.00595 0.00247 0.03132 1380.30435 -271.66748 -1149.80791 0.00831 0.00000 0.00000 0.00000 - C 4.74236 0.21003 10.45256 0.11319 -0.07611 -0.00930 -7.32991 -315.10810 2156.69792 0.00961 0.00000 0.00000 0.00000 - C 2.67290 1.29465 10.51360 0.02184 0.04283 -0.04980 393.09695 -411.37940 -171.78241 -0.01590 0.00000 0.00000 0.00000 - C 4.12963 1.39596 10.52256 -0.07423 0.01332 0.00715 -452.38922 -365.40295 -93.10850 0.03564 0.00000 0.00000 0.00000 - C 6.50831 2.27149 -0.44734 -0.00681 0.07214 -0.00477 -943.83452 -756.73979 197.85162 -0.01345 0.00000 0.00000 0.00000 - C 0.85262 2.42029 -0.22107 0.00293 -0.03323 -0.03534 -1257.93120 1115.35052 -36.38176 -0.03039 0.00000 0.00000 0.00000 - C 7.26266 3.59804 -0.51656 -0.01982 -0.06815 0.02329 17.10645 140.92912 -402.78360 -0.00021 0.00000 0.00000 0.00000 - C 0.14369 3.62664 -0.48264 0.01122 -0.00899 0.02877 -521.23267 -785.01141 56.53536 0.01882 0.00000 0.00000 0.00000 - C 2.00326 2.54616 10.25829 -0.02519 -0.00479 0.04114 807.34829 588.98940 445.57227 -0.02061 0.00000 0.00000 0.00000 - C 4.79059 2.60759 10.60928 0.06171 0.02727 -0.02828 285.06433 646.85512 -165.15283 -0.02208 0.00000 0.00000 0.00000 - C 2.72452 3.76570 10.20064 -0.00303 0.01311 0.01911 97.50843 168.52835 402.36321 0.00424 0.00000 0.00000 0.00000 - C 4.14032 3.86227 10.42152 -0.04185 -0.02824 -0.00027 -0.05507 586.11760 154.29972 0.00407 0.00000 0.00000 0.00000 - C 2.29865 -0.10094 -0.48286 -0.04101 -0.04135 0.01962 -1926.88806 -274.94951 -12.07347 -0.02731 0.00000 0.00000 0.00000 - C 5.14131 -0.23127 -0.40785 -0.01285 0.09299 0.00607 -555.16909 556.27455 200.61960 -0.00585 0.00000 0.00000 0.00000 - C 2.99655 1.09399 -0.48359 -0.00089 0.00151 0.01900 1092.63813 -250.14260 795.39371 0.01686 0.00000 0.00000 0.00000 - C 4.40254 1.06999 -0.42386 0.00864 -0.02942 -0.01496 -1186.19413 -634.70361 133.28768 -0.00911 0.00000 0.00000 0.00000 - C 6.24368 0.10694 10.35241 -0.02268 -0.00146 0.01169 489.74881 -112.49887 -84.82413 -0.02421 0.00000 0.00000 0.00000 - C 0.59743 0.13274 10.30894 -0.00697 0.03244 0.00344 655.31894 -225.82896 165.19727 -0.00880 0.00000 0.00000 0.00000 - C 6.92828 1.34319 10.34880 0.03413 -0.01677 0.02859 -280.77011 393.04911 193.17950 0.02641 0.00000 0.00000 0.00000 - C -0.15043 1.40081 10.45799 -0.00357 -0.04667 -0.02687 -164.18540 233.31959 -277.21543 -0.02064 0.00000 0.00000 0.00000 - C 2.30478 2.34761 -0.37238 -0.05517 -0.05227 0.00496 150.52198 171.13837 -665.67967 0.01403 0.00000 0.00000 0.00000 - C 5.05677 2.28937 -0.55683 0.05564 0.00630 0.03214 693.12829 -227.98624 -76.69628 -0.00174 0.00000 0.00000 0.00000 - C 2.98725 3.48502 -0.39672 0.02241 0.12277 -0.01790 -364.78623 -218.27749 129.45444 0.00598 0.00000 0.00000 0.00000 - C 4.41353 3.55424 -0.43979 -0.02985 -0.06726 -0.01570 -788.24680 -45.84034 110.87780 0.01905 0.00000 0.00000 0.00000 - C 6.26656 2.55035 10.50167 -0.03762 0.03428 -0.00707 1000.38391 -773.47679 1675.12783 0.00382 0.00000 0.00000 0.00000 - C 0.52728 2.61604 10.44236 0.07515 -0.02692 -0.02412 294.51811 139.61772 -1388.30188 0.01766 0.00000 0.00000 0.00000 - C 6.98952 3.77545 10.36966 -0.01583 0.03402 0.01608 551.86769 231.86989 472.31646 -0.02236 0.00000 0.00000 0.00000 - C -0.07616 3.84235 10.39862 -0.06913 0.00111 -0.01283 374.23909 -153.47214 -1224.35672 0.02485 0.00000 0.00000 0.00000 -32 -time= 527.000 (fs) Energy= -186.46728 (Hartree) Temperature= 622.222 (Given Temp.= 657.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54499 -0.17580 -0.32242 -0.01068 0.04275 -0.01432 324.15221 342.35287 -445.09474 0.00707 0.00000 0.00000 0.00000 - C 0.83523 -0.04871 -0.41076 0.01421 -0.00709 0.00596 1359.13921 64.21960 33.58695 -0.00430 0.00000 0.00000 0.00000 - C 7.20549 1.13291 -0.21663 0.01574 -0.05302 -0.01754 -1155.36394 212.46564 126.22660 0.01210 0.00000 0.00000 0.00000 - C 0.10866 1.16636 -0.20026 0.02398 0.01017 -0.01639 -101.33449 219.02610 -1377.70212 -0.00607 0.00000 0.00000 0.00000 - C 2.02452 0.08474 10.19624 -0.01897 0.00703 0.03400 1302.66045 -251.12155 -978.32611 0.00754 0.00000 0.00000 0.00000 - C 4.74688 0.20391 10.47292 0.10854 -0.06428 -0.01361 451.84879 -611.48196 2035.39303 0.00940 0.00000 0.00000 0.00000 - C 2.67756 1.29243 10.50993 0.01965 0.04613 -0.04943 466.40425 -221.76983 -367.09509 -0.01248 0.00000 0.00000 0.00000 - C 4.12227 1.39299 10.52196 -0.05699 0.01818 0.00857 -735.86119 -297.25319 -60.52997 0.03285 0.00000 0.00000 0.00000 - C 6.49896 2.26714 -0.44563 -0.00095 0.07951 -0.00565 -934.90320 -434.92713 170.79976 -0.00768 0.00000 0.00000 0.00000 - C 0.84064 2.42966 -0.22285 0.01452 -0.04843 -0.03566 -1197.35408 937.41510 -178.29869 -0.02602 0.00000 0.00000 0.00000 - C 7.26202 3.59664 -0.51949 -0.02397 -0.06594 0.02372 -63.96385 -140.84726 -292.77722 -0.00421 0.00000 0.00000 0.00000 - C 0.13913 3.61873 -0.48093 0.01314 0.00734 0.02702 -455.59606 -791.06573 170.95447 0.02104 0.00000 0.00000 0.00000 - C 2.00999 2.55163 10.26424 -0.02911 -0.01111 0.03762 673.92744 546.75375 595.07096 -0.02249 0.00000 0.00000 0.00000 - C 4.79584 2.61491 10.60654 0.05464 0.01458 -0.02600 524.16915 732.35135 -273.46023 -0.02603 0.00000 0.00000 0.00000 - C 2.72533 3.76785 10.20529 0.00148 0.01131 0.01724 81.41775 215.14272 464.23003 0.00782 0.00000 0.00000 0.00000 - C 4.13862 3.86676 10.42299 -0.03573 -0.03415 0.00202 -169.75347 448.92089 147.19387 0.00736 0.00000 0.00000 0.00000 - C 2.27847 -0.10526 -0.48218 -0.01405 -0.03173 0.01993 -2018.53613 -431.96888 67.92326 -0.02516 0.00000 0.00000 0.00000 - C 5.13545 -0.22216 -0.40567 -0.01237 0.07588 0.00511 -585.80689 911.73634 217.43275 -0.00795 0.00000 0.00000 0.00000 - C 3.00701 1.09165 -0.47518 -0.02879 -0.00137 0.01599 1046.66986 -234.33867 841.56253 0.01493 0.00000 0.00000 0.00000 - C 4.39149 1.06269 -0.42319 0.02896 -0.01905 -0.01399 -1105.22978 -729.39472 67.43223 -0.00311 0.00000 0.00000 0.00000 - C 6.24747 0.10580 10.35207 -0.02450 -0.00100 0.01543 378.77056 -114.03946 -34.16819 -0.02546 0.00000 0.00000 0.00000 - C 0.60345 0.13188 10.31067 -0.00732 0.03236 0.00015 601.65459 -85.54237 172.70080 -0.01197 0.00000 0.00000 0.00000 - C 6.92696 1.34629 10.35182 0.03913 -0.02488 0.02750 -131.55771 309.81502 301.56926 0.02987 0.00000 0.00000 0.00000 - C -0.15215 1.40116 10.45424 0.00344 -0.04632 -0.02709 -172.32545 35.04341 -375.46251 -0.02270 0.00000 0.00000 0.00000 - C 2.30399 2.34714 -0.37857 -0.05413 -0.05069 0.00734 -79.01108 -47.39859 -619.81994 0.00915 0.00000 0.00000 0.00000 - C 5.06569 2.28743 -0.55626 0.03459 0.00520 0.03250 891.81717 -193.62897 56.54489 -0.00526 0.00000 0.00000 0.00000 - C 2.98465 3.48790 -0.39621 0.01497 0.11514 -0.01818 -259.80881 287.94874 51.81104 0.01024 0.00000 0.00000 0.00000 - C 4.40475 3.55108 -0.43936 -0.01495 -0.05868 -0.01546 -878.76597 -316.75148 42.90443 0.01523 0.00000 0.00000 0.00000 - C 6.27465 2.54430 10.51749 -0.04469 0.04793 -0.01017 809.08807 -604.52756 1581.54868 0.00392 0.00000 0.00000 0.00000 - C 0.53316 2.61629 10.42804 0.07148 -0.02820 -0.02102 587.75814 25.04756 -1432.35685 0.01721 0.00000 0.00000 0.00000 - C 6.99418 3.77906 10.37485 -0.01720 0.02832 0.01516 466.25525 360.82357 519.19471 -0.02224 0.00000 0.00000 0.00000 - C -0.07536 3.84092 10.38633 -0.06388 0.00405 -0.01027 79.43923 -143.00533 -1228.98858 0.02740 0.00000 0.00000 0.00000 -32 -time= 528.000 (fs) Energy= -186.47587 (Hartree) Temperature= 628.589 (Given Temp.= 657.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54767 -0.17078 -0.32728 -0.01874 0.03686 -0.01354 268.37239 502.57672 -486.13759 0.00657 0.00000 0.00000 0.00000 - C 0.84888 -0.04837 -0.41020 -0.01289 -0.00903 0.00521 1364.58148 33.02449 56.39692 -0.00340 0.00000 0.00000 0.00000 - C 7.19502 1.13281 -0.21612 0.02957 -0.05407 -0.01906 -1047.20946 -10.70389 50.17390 0.01172 0.00000 0.00000 0.00000 - C 0.10866 1.16888 -0.21417 0.01839 0.00824 -0.01263 -0.22404 251.87523 -1391.34099 -0.01088 0.00000 0.00000 0.00000 - C 2.03628 0.08261 10.18821 -0.03029 0.01208 0.03615 1175.70302 -212.95349 -802.97136 0.00600 0.00000 0.00000 0.00000 - C 4.75563 0.19542 10.49194 0.09714 -0.04819 -0.01753 874.64330 -848.69825 1902.04638 0.00768 0.00000 0.00000 0.00000 - C 2.68284 1.29217 10.50440 0.01566 0.04694 -0.04828 528.15679 -26.18916 -553.53506 -0.00778 0.00000 0.00000 0.00000 - C 4.11288 1.39086 10.52172 -0.03406 0.01857 0.00962 -938.73972 -212.11581 -23.51319 0.02866 0.00000 0.00000 0.00000 - C 6.48994 2.26618 -0.44422 0.00801 0.08137 -0.00548 -902.91689 -95.81279 141.26434 -0.00197 0.00000 0.00000 0.00000 - C 0.82972 2.43671 -0.22601 0.02521 -0.06211 -0.03526 -1092.56263 705.06107 -316.10955 -0.01992 0.00000 0.00000 0.00000 - C 7.26043 3.59261 -0.52135 -0.02733 -0.05981 0.02422 -158.75004 -402.83315 -185.39626 -0.00858 0.00000 0.00000 0.00000 - C 0.13528 3.61142 -0.47819 0.01287 0.02213 0.02488 -384.85452 -730.94317 273.90466 0.02205 0.00000 0.00000 0.00000 - C 2.01529 2.55644 10.27148 -0.03127 -0.01565 0.03335 530.01342 480.72335 724.71050 -0.02320 0.00000 0.00000 0.00000 - C 4.80309 2.62254 10.60286 0.04452 0.00167 -0.02348 725.60641 763.37967 -368.45053 -0.02840 0.00000 0.00000 0.00000 - C 2.72617 3.77038 10.21045 0.00449 0.00913 0.01560 84.25386 252.76025 516.27833 0.01078 0.00000 0.00000 0.00000 - C 4.13554 3.86969 10.42449 -0.02689 -0.03814 0.00428 -308.15561 293.21287 149.68518 0.01097 0.00000 0.00000 0.00000 - C 2.25849 -0.11070 -0.48072 0.01618 -0.02167 0.01980 -1998.08145 -544.07389 146.05590 -0.02054 0.00000 0.00000 0.00000 - C 5.12931 -0.21031 -0.40338 -0.01191 0.05472 0.00373 -613.51546 1184.46009 229.75739 -0.00981 0.00000 0.00000 0.00000 - C 3.01591 1.08934 -0.46644 -0.05541 -0.00324 0.01277 889.74176 -230.88069 874.06224 0.01252 0.00000 0.00000 0.00000 - C 4.38204 1.05491 -0.42311 0.04761 -0.00789 -0.01279 -945.40432 -778.64010 8.05228 0.00311 0.00000 0.00000 0.00000 - C 6.25012 0.10467 10.35237 -0.02450 -0.00003 0.01883 264.86431 -113.72066 29.64609 -0.02501 0.00000 0.00000 0.00000 - C 0.60893 0.13237 10.31233 -0.00862 0.02950 -0.00299 548.84402 48.98440 166.60221 -0.01423 0.00000 0.00000 0.00000 - C 6.92729 1.34826 10.35583 0.04110 -0.03001 0.02619 32.15903 197.03854 401.44124 0.03158 0.00000 0.00000 0.00000 - C -0.15367 1.39962 10.44953 0.01104 -0.04359 -0.02680 -151.76499 -154.12240 -470.96277 -0.02357 0.00000 0.00000 0.00000 - C 2.30103 2.34463 -0.38424 -0.04816 -0.04280 0.00934 -295.50440 -251.12368 -566.32944 0.00305 0.00000 0.00000 0.00000 - C 5.07567 2.28578 -0.55440 0.01191 0.00438 0.03208 997.83336 -165.10228 186.12250 -0.00756 0.00000 0.00000 0.00000 - C 2.98276 3.49534 -0.39645 0.00388 0.09833 -0.01815 -189.16949 743.82520 -23.97191 0.01280 0.00000 0.00000 0.00000 - C 4.39569 3.54565 -0.43957 0.00090 -0.04542 -0.01475 -905.70950 -542.54201 -21.48392 0.01085 0.00000 0.00000 0.00000 - C 6.28062 2.54043 10.53228 -0.04810 0.05779 -0.01329 596.79445 -386.97198 1479.53916 0.00345 0.00000 0.00000 0.00000 - C 0.54171 2.61539 10.41341 0.06325 -0.02738 -0.01762 855.06286 -90.25219 -1462.70896 0.01573 0.00000 0.00000 0.00000 - C 6.99797 3.78368 10.38046 -0.01862 0.02173 0.01401 378.60440 461.83147 560.69802 -0.02092 0.00000 0.00000 0.00000 - C -0.07719 3.83971 10.37410 -0.05482 0.00558 -0.00777 -182.67233 -121.07375 -1223.52570 0.02826 0.00000 0.00000 0.00000 -32 -time= 529.000 (fs) Energy= -186.48358 (Hartree) Temperature= 634.469 (Given Temp.= 656.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54949 -0.16445 -0.33251 -0.02528 0.02845 -0.01290 182.14248 632.93957 -522.61858 0.00638 0.00000 0.00000 0.00000 - C 0.86148 -0.04842 -0.40944 -0.04171 -0.01032 0.00483 1260.36733 -4.85974 75.31923 -0.00203 0.00000 0.00000 0.00000 - C 7.18614 1.13051 -0.21642 0.04050 -0.04968 -0.02106 -887.44943 -229.58842 -29.10986 0.01019 0.00000 0.00000 0.00000 - C 0.10940 1.17163 -0.22807 0.01261 0.00478 -0.00906 74.34178 275.69866 -1389.71456 -0.01511 0.00000 0.00000 0.00000 - C 2.04636 0.08105 10.18195 -0.03943 0.01717 0.03774 1008.07988 -155.86964 -625.88886 0.00385 0.00000 0.00000 0.00000 - C 4.76798 0.18531 10.50952 0.08022 -0.03052 -0.02128 1235.31987 -1011.86576 1758.48335 0.00474 0.00000 0.00000 0.00000 - C 2.68856 1.29382 10.49711 0.00994 0.04543 -0.04641 571.57072 165.18894 -728.36730 -0.00229 0.00000 0.00000 0.00000 - C 4.10247 1.38958 10.52188 -0.00752 0.01581 0.01043 -1041.19606 -128.72995 16.33174 0.02364 0.00000 0.00000 0.00000 - C 6.48158 2.26856 -0.44309 0.01977 0.07768 -0.00425 -836.06930 237.84465 113.59967 0.00323 0.00000 0.00000 0.00000 - C 0.82023 2.44097 -0.23049 0.03450 -0.07283 -0.03444 -948.77430 426.33922 -447.18249 -0.01282 0.00000 0.00000 0.00000 - C 7.25780 3.58631 -0.52215 -0.02956 -0.05038 0.02477 -263.57422 -630.09786 -80.17814 -0.01296 0.00000 0.00000 0.00000 - C 0.13210 3.60528 -0.47455 0.01084 0.03415 0.02256 -318.02872 -613.35905 364.32194 0.02164 0.00000 0.00000 0.00000 - C 2.01912 2.56043 10.27981 -0.03143 -0.01821 0.02839 383.01448 398.95248 832.29929 -0.02282 0.00000 0.00000 0.00000 - C 4.81188 2.62995 10.59836 0.03224 -0.01040 -0.02076 878.56874 741.12303 -449.74363 -0.02910 0.00000 0.00000 0.00000 - C 2.72716 3.77318 10.21605 0.00582 0.00673 0.01418 99.22726 280.19178 559.80915 0.01300 0.00000 0.00000 0.00000 - C 4.13149 3.87097 10.42610 -0.01585 -0.03993 0.00650 -405.49856 127.35815 161.28410 0.01458 0.00000 0.00000 0.00000 - C 2.23992 -0.11681 -0.47851 0.04753 -0.01196 0.01932 -1856.43142 -611.24807 220.72750 -0.01378 0.00000 0.00000 0.00000 - C 5.12293 -0.19670 -0.40101 -0.01040 0.03149 0.00206 -638.47693 1361.32659 236.07083 -0.01102 0.00000 0.00000 0.00000 - C 3.02222 1.08699 -0.45751 -0.07754 -0.00380 0.00963 631.12443 -235.24602 892.51377 0.00945 0.00000 0.00000 0.00000 - C 4.37487 1.04710 -0.42355 0.06168 0.00365 -0.01143 -716.33757 -781.02484 -44.22918 0.00906 0.00000 0.00000 0.00000 - C 6.25167 0.10357 10.35341 -0.02258 0.00141 0.02183 155.40234 -109.52348 104.79804 -0.02293 0.00000 0.00000 0.00000 - C 0.61386 0.13404 10.31381 -0.01074 0.02441 -0.00598 492.97861 166.78790 148.04942 -0.01547 0.00000 0.00000 0.00000 - C 6.92926 1.34893 10.36075 0.03990 -0.03146 0.02491 197.60101 67.81014 492.29555 0.03135 0.00000 0.00000 0.00000 - C -0.15468 1.39637 10.44391 0.01875 -0.03897 -0.02609 -101.21802 -325.03251 -561.81489 -0.02324 0.00000 0.00000 0.00000 - C 2.29624 2.34048 -0.38931 -0.03912 -0.03083 0.01096 -479.59514 -415.14110 -506.97245 -0.00351 0.00000 0.00000 0.00000 - C 5.08575 2.28437 -0.55131 -0.01096 0.00402 0.03086 1008.14033 -141.06281 309.08734 -0.00849 0.00000 0.00000 0.00000 - C 2.98110 3.50648 -0.39741 -0.00844 0.07515 -0.01786 -166.24240 1114.35533 -96.76443 0.01365 0.00000 0.00000 0.00000 - C 4.38701 3.53859 -0.44038 0.01556 -0.02968 -0.01361 -867.61257 -706.12165 -80.58805 0.00610 0.00000 0.00000 0.00000 - C 6.28441 2.53905 10.54597 -0.04757 0.06284 -0.01649 378.98718 -137.84806 1369.24507 0.00230 0.00000 0.00000 0.00000 - C 0.55250 2.61341 10.39863 0.05098 -0.02469 -0.01405 1079.05996 -197.86694 -1478.60193 0.01349 0.00000 0.00000 0.00000 - C 7.00085 3.78900 10.38642 -0.02003 0.01468 0.01262 288.65413 532.38112 596.09683 -0.01854 0.00000 0.00000 0.00000 - C -0.08117 3.83877 10.36201 -0.04273 0.00573 -0.00536 -398.07588 -93.81167 -1208.55845 0.02744 0.00000 0.00000 0.00000 -32 -time= 530.000 (fs) Energy= -186.48952 (Hartree) Temperature= 630.951 (Given Temp.= 656.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.55022 -0.15720 -0.33806 -0.03023 0.01812 -0.01227 72.73756 724.46325 -555.27037 0.00644 0.00000 0.00000 0.00000 - C 0.87192 -0.04889 -0.40852 -0.06955 -0.01096 0.00463 1043.58515 -46.51633 91.98054 -0.00049 0.00000 0.00000 0.00000 - C 7.17925 1.12629 -0.21755 0.04819 -0.04039 -0.02333 -689.63354 -422.44417 -113.50447 0.00781 0.00000 0.00000 0.00000 - C 0.11063 1.17448 -0.24181 0.00704 -0.00016 -0.00574 122.67314 284.69706 -1374.05494 -0.01829 0.00000 0.00000 0.00000 - C 2.05446 0.08024 10.17746 -0.04601 0.02183 0.03874 810.06941 -80.33813 -449.21987 0.00129 0.00000 0.00000 0.00000 - C 4.78312 0.17433 10.52558 0.05926 -0.01367 -0.02483 1514.09704 -1097.44040 1605.66575 0.00106 0.00000 0.00000 0.00000 - C 2.69446 1.29725 10.48822 0.00293 0.04173 -0.04385 590.30150 343.25730 -889.17273 0.00348 0.00000 0.00000 0.00000 - C 4.09215 1.38898 10.52246 0.02022 0.01145 0.01103 -1032.36908 -59.73315 57.93263 0.01820 0.00000 0.00000 0.00000 - C 6.47433 2.27400 -0.44217 0.03297 0.06896 -0.00221 -724.28174 543.98007 91.98131 0.00764 0.00000 0.00000 0.00000 - C 0.81250 2.44212 -0.23619 0.04174 -0.07920 -0.03346 -773.00715 114.82997 -570.09020 -0.00549 0.00000 0.00000 0.00000 - C 7.25406 3.57820 -0.52191 -0.03030 -0.03830 0.02520 -373.50277 -810.65323 23.24372 -0.01686 0.00000 0.00000 0.00000 - C 0.12948 3.60077 -0.47013 0.00776 0.04231 0.02035 -262.04776 -451.64318 442.02237 0.01979 0.00000 0.00000 0.00000 - C 2.02154 2.56353 10.28897 -0.02949 -0.01880 0.02292 241.05237 310.02169 915.96128 -0.02143 0.00000 0.00000 0.00000 - C 4.82164 2.63666 10.59319 0.01867 -0.02092 -0.01787 976.18433 670.96990 -517.02669 -0.02815 0.00000 0.00000 0.00000 - C 2.72835 3.77615 10.22201 0.00547 0.00433 0.01303 119.08656 296.90196 596.12630 0.01438 0.00000 0.00000 0.00000 - C 4.12694 3.87057 10.42792 -0.00333 -0.03935 0.00856 -454.48495 -39.40053 181.49629 0.01781 0.00000 0.00000 0.00000 - C 2.22399 -0.12318 -0.47561 0.07669 -0.00286 0.01852 -1593.52722 -636.67005 290.67936 -0.00555 0.00000 0.00000 0.00000 - C 5.11636 -0.18232 -0.39866 -0.00715 0.00790 0.00021 -656.52738 1437.65979 235.42119 -0.01128 0.00000 0.00000 0.00000 - C 3.02515 1.08457 -0.44853 -0.09234 -0.00313 0.00663 292.74164 -241.77921 897.79450 0.00565 0.00000 0.00000 0.00000 - C 4.37048 1.03973 -0.42444 0.06857 0.01545 -0.00998 -439.08749 -736.71463 -89.00209 0.01425 0.00000 0.00000 0.00000 - C 6.25225 0.10257 10.35531 -0.01870 0.00328 0.02428 57.95822 -99.65413 189.33121 -0.01934 0.00000 0.00000 0.00000 - C 0.61817 0.13664 10.31499 -0.01336 0.01760 -0.00875 430.80289 259.51252 118.13615 -0.01561 0.00000 0.00000 0.00000 - C 6.93278 1.34831 10.36650 0.03587 -0.02907 0.02382 351.99044 -62.37654 574.68738 0.02916 0.00000 0.00000 0.00000 - C -0.15489 1.39166 10.43744 0.02587 -0.03294 -0.02495 -21.34144 -470.81719 -646.49223 -0.02179 0.00000 0.00000 0.00000 - C 2.29003 2.33523 -0.39374 -0.02899 -0.01733 0.01223 -620.17605 -524.51400 -443.44778 -0.00966 0.00000 0.00000 0.00000 - C 5.09500 2.28318 -0.54709 -0.03221 0.00413 0.02898 925.61562 -119.40277 422.54164 -0.00821 0.00000 0.00000 0.00000 - C 2.97916 3.52025 -0.39907 -0.01935 0.04873 -0.01737 -194.19603 1377.10313 -165.62030 0.01313 0.00000 0.00000 0.00000 - C 4.37930 3.53059 -0.44171 0.02719 -0.01332 -0.01209 -771.72147 -799.83490 -132.83891 0.00112 0.00000 0.00000 0.00000 - C 6.28613 2.54028 10.55848 -0.04326 0.06279 -0.01977 171.72436 122.26514 1250.56318 0.00047 0.00000 0.00000 0.00000 - C 0.56495 2.61051 10.38383 0.03560 -0.02056 -0.01037 1245.11431 -290.55117 -1479.81614 0.01077 0.00000 0.00000 0.00000 - C 7.00282 3.79472 10.39266 -0.02118 0.00754 0.01106 196.51971 571.85058 624.70607 -0.01534 0.00000 0.00000 0.00000 - C -0.08673 3.83810 10.35017 -0.02866 0.00475 -0.00305 -556.35018 -67.02862 -1184.71415 0.02505 0.00000 0.00000 0.00000 -32 -time= 531.000 (fs) Energy= -186.49384 (Hartree) Temperature= 616.504 (Given Temp.= 656.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54969 -0.14950 -0.34390 -0.03362 0.00666 -0.01164 -52.61917 770.85860 -584.28845 0.00656 0.00000 0.00000 0.00000 - C 0.87914 -0.04978 -0.40745 -0.09273 -0.01128 0.00448 722.34195 -89.23361 107.27711 0.00077 0.00000 0.00000 0.00000 - C 7.17456 1.12058 -0.21959 0.05266 -0.02745 -0.02568 -468.27700 -570.50279 -203.94498 0.00497 0.00000 0.00000 0.00000 - C 0.11209 1.17721 -0.25527 0.00182 -0.00641 -0.00273 146.64800 273.38055 -1345.93512 -0.02001 0.00000 0.00000 0.00000 - C 2.06039 0.08036 10.17470 -0.04983 0.02565 0.03912 593.08559 11.24664 -275.25371 -0.00142 0.00000 0.00000 0.00000 - C 4.80010 0.16321 10.54002 0.03575 0.00078 -0.02796 1697.80709 -1111.78389 1444.75480 -0.00281 0.00000 0.00000 0.00000 - C 2.70026 1.30225 10.47788 -0.00451 0.03628 -0.04070 580.10474 499.71774 -1033.83063 0.00895 0.00000 0.00000 0.00000 - C 4.08303 1.38887 10.52347 0.04661 0.00674 0.01140 -911.66165 -11.01931 100.48779 0.01258 0.00000 0.00000 0.00000 - C 6.46870 2.28203 -0.44137 0.04543 0.05617 0.00025 -563.37073 803.38886 79.54583 0.01113 0.00000 0.00000 0.00000 - C 0.80675 2.44001 -0.24303 0.04636 -0.08010 -0.03253 -574.68750 -210.78459 -684.53007 0.00138 0.00000 0.00000 0.00000 - C 7.24924 3.56884 -0.52067 -0.02913 -0.02427 0.02549 -482.43182 -935.67225 124.58919 -0.01980 0.00000 0.00000 0.00000 - C 0.12727 3.59814 -0.46505 0.00438 0.04581 0.01841 -220.74280 -263.07325 507.98881 0.01663 0.00000 0.00000 0.00000 - C 2.02266 2.56575 10.29871 -0.02547 -0.01757 0.01711 112.40072 222.15922 974.61826 -0.01908 0.00000 0.00000 0.00000 - C 4.83179 2.64227 10.58749 0.00464 -0.02948 -0.01485 1015.39517 560.98123 -570.22354 -0.02569 0.00000 0.00000 0.00000 - C 2.72972 3.77918 10.22827 0.00362 0.00225 0.01210 136.81424 303.35500 626.60930 0.01487 0.00000 0.00000 0.00000 - C 4.12243 3.86860 10.43001 0.00981 -0.03664 0.01039 -450.96277 -197.58765 209.39512 0.02031 0.00000 0.00000 0.00000 - C 2.21176 -0.12942 -0.47206 0.09949 0.00577 0.01761 -1222.69406 -624.41462 354.90721 0.00319 0.00000 0.00000 0.00000 - C 5.10976 -0.16816 -0.39639 -0.00209 -0.01472 -0.00172 -660.93651 1415.86998 227.40780 -0.01040 0.00000 0.00000 0.00000 - C 3.02422 1.08211 -0.43962 -0.09798 -0.00164 0.00378 -92.85204 -245.42522 891.03192 0.00120 0.00000 0.00000 0.00000 - C 4.36904 1.03326 -0.42570 0.06682 0.02728 -0.00845 -144.45105 -646.42443 -126.18077 0.01827 0.00000 0.00000 0.00000 - C 6.25205 0.10175 10.35811 -0.01286 0.00544 0.02617 -20.05798 -82.61623 280.71918 -0.01444 0.00000 0.00000 0.00000 - C 0.62178 0.13985 10.31578 -0.01606 0.00966 -0.01127 360.48580 321.19895 78.18308 -0.01467 0.00000 0.00000 0.00000 - C 6.93762 1.34653 10.37300 0.02962 -0.02339 0.02286 484.32418 -177.99293 649.74352 0.02519 0.00000 0.00000 0.00000 - C -0.15405 1.38579 10.43021 0.03181 -0.02586 -0.02346 84.42042 -586.81198 -723.55647 -0.01944 0.00000 0.00000 0.00000 - C 2.28289 2.32948 -0.39751 -0.01927 -0.00439 0.01313 -714.56137 -575.15814 -377.26457 -0.01468 0.00000 0.00000 0.00000 - C 5.10261 2.28220 -0.54184 -0.04991 0.00455 0.02666 760.26932 -98.15147 524.25843 -0.00703 0.00000 0.00000 0.00000 - C 2.97650 3.53548 -0.40137 -0.02673 0.02173 -0.01663 -265.43582 1523.24565 -229.91155 0.01171 0.00000 0.00000 0.00000 - C 4.37297 3.52235 -0.44348 0.03449 0.00232 -0.01026 -632.50450 -823.90176 -176.97130 -0.00390 0.00000 0.00000 0.00000 - C 6.28602 2.54400 10.56971 -0.03559 0.05808 -0.02295 -10.19835 372.45434 1123.49059 -0.00187 0.00000 0.00000 0.00000 - C 0.57838 2.60688 10.36916 0.01809 -0.01558 -0.00676 1342.90981 -363.08213 -1466.49071 0.00784 0.00000 0.00000 0.00000 - C 7.00385 3.80053 10.39913 -0.02188 0.00071 0.00931 103.22341 581.00776 646.12581 -0.01162 0.00000 0.00000 0.00000 - C -0.09325 3.83765 10.33864 -0.01383 0.00299 -0.00080 -651.78534 -45.22827 -1152.75188 0.02127 0.00000 0.00000 0.00000 -32 -time= 532.000 (fs) Energy= -186.49747 (Hartree) Temperature= 596.041 (Given Temp.= 655.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54782 -0.14180 -0.35000 -0.03545 -0.00500 -0.01088 -187.06810 769.35480 -609.87837 0.00655 0.00000 0.00000 0.00000 - C 0.88233 -0.05110 -0.40624 -0.10736 -0.01162 0.00411 319.31213 -131.70931 121.49784 0.00130 0.00000 0.00000 0.00000 - C 7.17219 1.11397 -0.22260 0.05423 -0.01255 -0.02782 -237.23996 -660.78317 -300.57747 0.00199 0.00000 0.00000 0.00000 - C 0.11358 1.17959 -0.26834 -0.00290 -0.01364 -0.00003 148.59957 237.23745 -1307.18580 -0.01994 0.00000 0.00000 0.00000 - C 2.06408 0.08151 10.17364 -0.05097 0.02818 0.03891 368.92236 114.91709 -106.28705 -0.00404 0.00000 0.00000 0.00000 - C 4.81790 0.15254 10.55280 0.01117 0.01218 -0.03045 1780.01977 -1067.48437 1277.83122 -0.00635 0.00000 0.00000 0.00000 - C 2.70567 1.30853 10.46628 -0.01118 0.02950 -0.03698 540.32174 628.43163 -1160.70213 0.01357 0.00000 0.00000 0.00000 - C 4.07614 1.38904 10.52490 0.06929 0.00232 0.01140 -688.74325 16.71976 143.02244 0.00701 0.00000 0.00000 0.00000 - C 6.46512 2.29205 -0.44059 0.05476 0.04050 0.00277 -358.12507 1001.59062 77.64259 0.01365 0.00000 0.00000 0.00000 - C 0.80310 2.43473 -0.25094 0.04805 -0.07511 -0.03167 -365.27137 -528.04148 -791.18522 0.00724 0.00000 0.00000 0.00000 - C 7.24341 3.55885 -0.51843 -0.02597 -0.00895 0.02548 -582.78487 -999.52156 223.42949 -0.02137 0.00000 0.00000 0.00000 - C 0.12533 3.59746 -0.45941 0.00139 0.04436 0.01680 -194.77067 -67.46303 563.89929 0.01252 0.00000 0.00000 0.00000 - C 2.02271 2.56718 10.30879 -0.01961 -0.01472 0.01109 4.91197 142.63555 1007.96106 -0.01580 0.00000 0.00000 0.00000 - C 4.84176 2.64648 10.58140 -0.00905 -0.03601 -0.01176 996.63211 420.56562 -609.34591 -0.02189 0.00000 0.00000 0.00000 - C 2.73119 3.78219 10.23480 0.00074 0.00076 0.01146 146.44709 301.26467 652.54235 0.01439 0.00000 0.00000 0.00000 - C 4.11849 3.86521 10.43245 0.02241 -0.03211 0.01185 -394.44042 -338.96894 243.81849 0.02185 0.00000 0.00000 0.00000 - C 2.20402 -0.13520 -0.46793 0.11183 0.01418 0.01671 -773.69520 -577.90068 413.25126 0.01137 0.00000 0.00000 0.00000 - C 5.10331 -0.15513 -0.39427 0.00439 -0.03534 -0.00362 -644.93355 1303.69306 212.00588 -0.00836 0.00000 0.00000 0.00000 - C 3.01935 1.07968 -0.43089 -0.09426 0.00026 0.00105 -487.00224 -243.01572 873.39346 -0.00360 0.00000 0.00000 0.00000 - C 4.37036 1.02815 -0.42726 0.05670 0.03878 -0.00681 132.07827 -511.77762 -155.80033 0.02098 0.00000 0.00000 0.00000 - C 6.25134 0.10117 10.36188 -0.00530 0.00775 0.02740 -71.50764 -57.49136 376.51979 -0.00852 0.00000 0.00000 0.00000 - C 0.62460 0.14333 10.31607 -0.01843 0.00114 -0.01352 281.98257 348.48183 29.55138 -0.01268 0.00000 0.00000 0.00000 - C 6.94349 1.34387 10.38018 0.02208 -0.01537 0.02198 586.58458 -266.31629 718.47378 0.01973 0.00000 0.00000 0.00000 - C -0.15195 1.37909 10.42229 0.03595 -0.01817 -0.02165 210.38569 -670.04816 -791.94287 -0.01643 0.00000 0.00000 0.00000 - C 2.27523 2.32376 -0.40061 -0.01089 0.00672 0.01361 -766.28774 -571.68655 -310.01001 -0.01814 0.00000 0.00000 0.00000 - C 5.10790 2.28144 -0.53571 -0.06232 0.00522 0.02409 529.59199 -76.04266 613.04831 -0.00543 0.00000 0.00000 0.00000 - C 2.97286 3.55103 -0.40426 -0.02934 -0.00411 -0.01561 -364.07386 1555.00033 -288.85756 0.00989 0.00000 0.00000 0.00000 - C 4.36828 3.51451 -0.44560 0.03715 0.01633 -0.00821 -469.11140 -784.01111 -212.02399 -0.00865 0.00000 0.00000 0.00000 - C 6.28448 2.54994 10.57960 -0.02541 0.04963 -0.02587 -154.23995 594.34162 988.79080 -0.00440 0.00000 0.00000 0.00000 - C 0.59205 2.60275 10.35477 -0.00035 -0.01032 -0.00327 1366.62867 -412.88835 -1439.60042 0.00493 0.00000 0.00000 0.00000 - C 7.00396 3.80616 10.40573 -0.02184 -0.00553 0.00743 10.62374 562.36025 660.00231 -0.00769 0.00000 0.00000 0.00000 - C -0.10009 3.83733 10.32751 0.00048 0.00080 0.00145 -683.74694 -31.44394 -1113.28461 0.01632 0.00000 0.00000 0.00000 -32 -time= 533.000 (fs) Energy= -186.50138 (Hartree) Temperature= 576.702 (Given Temp.= 655.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54458 -0.13459 -0.35632 -0.03561 -0.01580 -0.00987 -324.15671 721.01212 -631.77192 0.00621 0.00000 0.00000 0.00000 - C 0.88105 -0.05284 -0.40490 -0.11096 -0.01230 0.00348 -128.11707 -174.07351 133.83992 0.00082 0.00000 0.00000 0.00000 - C 7.17211 1.10710 -0.22662 0.05317 0.00252 -0.02960 -8.44914 -687.65898 -402.49804 -0.00093 0.00000 0.00000 0.00000 - C 0.11489 1.18132 -0.28094 -0.00708 -0.02139 0.00233 131.41767 173.19972 -1259.63341 -0.01796 0.00000 0.00000 0.00000 - C 2.06557 0.08376 10.17420 -0.04948 0.02921 0.03814 148.57378 225.09499 55.61428 -0.00631 0.00000 0.00000 0.00000 - C 4.83550 0.14275 10.56388 -0.01296 0.02056 -0.03213 1760.50881 -979.18825 1107.73654 -0.00916 0.00000 0.00000 0.00000 - C 2.71042 1.31578 10.45359 -0.01579 0.02187 -0.03265 475.27972 725.27760 -1268.46911 0.01691 0.00000 0.00000 0.00000 - C 4.07232 1.38929 10.52674 0.08621 -0.00154 0.01091 -382.39199 25.50634 184.16570 0.00152 0.00000 0.00000 0.00000 - C 6.46389 2.30334 -0.43973 0.05892 0.02293 0.00502 -122.78579 1129.49985 86.13278 0.01524 0.00000 0.00000 0.00000 - C 0.80153 2.42660 -0.25985 0.04677 -0.06451 -0.03076 -156.92588 -813.69853 -890.85755 0.01174 0.00000 0.00000 0.00000 - C 7.23674 3.54885 -0.51525 -0.02078 0.00705 0.02514 -666.98948 -999.43398 318.81108 -0.02128 0.00000 0.00000 0.00000 - C 0.12351 3.59861 -0.45329 -0.00089 0.03832 0.01543 -182.01920 115.04874 611.60785 0.00788 0.00000 0.00000 0.00000 - C 2.02196 2.56795 10.31895 -0.01238 -0.01061 0.00512 -74.88177 77.69846 1016.34837 -0.01168 0.00000 0.00000 0.00000 - C 4.85100 2.64907 10.57505 -0.02155 -0.04060 -0.00861 923.59205 259.05052 -634.80384 -0.01706 0.00000 0.00000 0.00000 - C 2.73263 3.78513 10.24155 -0.00259 0.00007 0.01111 144.12318 293.38443 675.34952 0.01295 0.00000 0.00000 0.00000 - C 4.11560 3.86064 10.43528 0.03328 -0.02640 0.01283 -289.08760 -456.98652 283.10237 0.02232 0.00000 0.00000 0.00000 - C 2.20111 -0.14019 -0.46326 0.11123 0.02254 0.01593 -291.56010 -499.28538 466.11161 0.01810 0.00000 0.00000 0.00000 - C 5.09727 -0.14400 -0.39237 0.01136 -0.05286 -0.00545 -603.63701 1112.74032 189.65573 -0.00537 0.00000 0.00000 0.00000 - C 3.01083 1.07735 -0.42243 -0.08246 0.00237 -0.00157 -851.87206 -233.09848 845.93343 -0.00822 0.00000 0.00000 0.00000 - C 4.37393 1.02479 -0.42903 0.04011 0.04908 -0.00498 357.41728 -335.73548 -177.70566 0.02232 0.00000 0.00000 0.00000 - C 6.25043 0.10093 10.36662 0.00354 0.01011 0.02805 -90.42934 -23.96131 474.08839 -0.00198 0.00000 0.00000 0.00000 - C 0.62657 0.14674 10.31581 -0.02014 -0.00745 -0.01541 196.88484 340.40643 -26.31573 -0.00975 0.00000 0.00000 0.00000 - C 6.95004 1.34068 10.38800 0.01428 -0.00615 0.02095 654.84613 -319.01329 781.59406 0.01323 0.00000 0.00000 0.00000 - C -0.14846 1.37190 10.41378 0.03776 -0.01005 -0.01958 348.63751 -719.38836 -850.90292 -0.01306 0.00000 0.00000 0.00000 - C 2.26740 2.31853 -0.40305 -0.00421 0.01555 0.01368 -782.57918 -523.57411 -243.39919 -0.01999 0.00000 0.00000 0.00000 - C 5.11047 2.28092 -0.52883 -0.06810 0.00602 0.02146 257.34204 -52.09711 688.57124 -0.00382 0.00000 0.00000 0.00000 - C 2.96816 3.56585 -0.40767 -0.02698 -0.02777 -0.01434 -469.89326 1481.66287 -341.62282 0.00808 0.00000 0.00000 0.00000 - C 4.36527 3.50762 -0.44797 0.03553 0.02829 -0.00601 -301.20711 -689.17080 -237.53825 -0.01282 0.00000 0.00000 0.00000 - C 6.28196 2.55769 10.58808 -0.01383 0.03864 -0.02832 -251.74802 774.14955 847.81675 -0.00685 0.00000 0.00000 0.00000 - C 0.60520 2.59835 10.34076 -0.01862 -0.00519 0.00004 1315.44413 -439.74042 -1400.36069 0.00224 0.00000 0.00000 0.00000 - C 7.00317 3.81135 10.41239 -0.02076 -0.01085 0.00539 -78.42636 519.43094 666.17783 -0.00384 0.00000 0.00000 0.00000 - C -0.10666 3.83706 10.31684 0.01310 -0.00161 0.00363 -656.91009 -27.05838 -1066.77830 0.01052 0.00000 0.00000 0.00000 -32 -time= 534.000 (fs) Energy= -186.50609 (Hartree) Temperature= 563.532 (Given Temp.= 655.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.54001 -0.12828 -0.36281 -0.03405 -0.02492 -0.00859 -457.23198 631.12208 -649.24814 0.00545 0.00000 0.00000 0.00000 - C 0.87531 -0.05502 -0.40346 -0.10320 -0.01334 0.00260 -574.13209 -217.80086 143.26438 -0.00068 0.00000 0.00000 0.00000 - C 7.17418 1.10057 -0.23170 0.04972 0.01621 -0.03090 207.73544 -652.91084 -508.25178 -0.00371 0.00000 0.00000 0.00000 - C 0.11587 1.18212 -0.29299 -0.01075 -0.02899 0.00430 97.96509 80.17106 -1205.16667 -0.01429 0.00000 0.00000 0.00000 - C 2.06499 0.08711 10.17628 -0.04567 0.02866 0.03683 -57.65595 335.67412 208.57363 -0.00804 0.00000 0.00000 0.00000 - C 4.85196 0.13414 10.57326 -0.03517 0.02640 -0.03297 1645.07390 -860.78795 937.82369 -0.01106 0.00000 0.00000 0.00000 - C 2.71436 1.32367 10.44003 -0.01730 0.01389 -0.02770 394.21839 788.20067 -1355.75439 0.01874 0.00000 0.00000 0.00000 - C 4.07213 1.38948 10.52896 0.09598 -0.00498 0.00978 -18.67739 18.32238 221.99293 -0.00392 0.00000 0.00000 0.00000 - C 6.46510 2.31517 -0.43870 0.05687 0.00435 0.00682 120.84454 1182.31955 103.53313 0.01593 0.00000 0.00000 0.00000 - C 0.80192 2.41613 -0.26969 0.04286 -0.04942 -0.02958 38.60066 -1046.65206 -983.91232 0.01474 0.00000 0.00000 0.00000 - C 7.22946 3.53950 -0.51115 -0.01373 0.02319 0.02440 -727.58243 -935.17867 409.62927 -0.01948 0.00000 0.00000 0.00000 - C 0.12171 3.60128 -0.44677 -0.00252 0.02854 0.01412 -179.17271 266.54975 652.54656 0.00318 0.00000 0.00000 0.00000 - C 2.02073 2.56827 10.32896 -0.00452 -0.00568 -0.00065 -122.50902 31.85070 1000.96069 -0.00686 0.00000 0.00000 0.00000 - C 4.85903 2.64992 10.56858 -0.03204 -0.04334 -0.00549 803.15494 84.94213 -647.04081 -0.01149 0.00000 0.00000 0.00000 - C 2.73391 3.78796 10.24852 -0.00576 0.00022 0.01101 128.43634 283.20583 696.48219 0.01063 0.00000 0.00000 0.00000 - C 4.11416 3.85516 10.43853 0.04128 -0.01998 0.01321 -143.64724 -547.90400 325.19006 0.02179 0.00000 0.00000 0.00000 - C 2.20281 -0.14409 -0.45812 0.09772 0.03056 0.01521 170.52115 -389.96824 514.24584 0.02297 0.00000 0.00000 0.00000 - C 5.09191 -0.13541 -0.39076 0.01770 -0.06619 -0.00713 -535.97597 858.38415 160.83014 -0.00186 0.00000 0.00000 0.00000 - C 2.99927 1.07520 -0.41433 -0.06469 0.00470 -0.00409 -1156.36762 -215.15438 809.47632 -0.01201 0.00000 0.00000 0.00000 - C 4.37901 1.02354 -0.43095 0.02000 0.05688 -0.00293 507.52658 -124.47518 -191.52932 0.02225 0.00000 0.00000 0.00000 - C 6.24970 0.10111 10.37233 0.01287 0.01239 0.02814 -72.85377 17.94634 571.15338 0.00477 0.00000 0.00000 0.00000 - C 0.62765 0.14972 10.31493 -0.02098 -0.01568 -0.01696 108.07967 298.01603 -87.85947 -0.00601 0.00000 0.00000 0.00000 - C 6.95693 1.33735 10.39639 0.00707 0.00324 0.01966 689.47235 -332.60711 838.88039 0.00620 0.00000 0.00000 0.00000 - C -0.14356 1.36455 10.40478 0.03697 -0.00183 -0.01732 489.53295 -734.56896 -900.00813 -0.00957 0.00000 0.00000 0.00000 - C 2.25968 2.31411 -0.40484 0.00092 0.02202 0.01332 -771.79253 -441.76482 -179.08973 -0.02041 0.00000 0.00000 0.00000 - C 5.11019 2.28066 -0.52132 -0.06692 0.00712 0.01886 -28.39040 -25.78327 751.25563 -0.00250 0.00000 0.00000 0.00000 - C 2.96254 3.57901 -0.41155 -0.02039 -0.04859 -0.01278 -562.71397 1316.05431 -387.57125 0.00653 0.00000 0.00000 0.00000 - C 4.36381 3.50212 -0.45051 0.03052 0.03783 -0.00375 -146.20636 -549.74031 -253.38177 -0.01611 0.00000 0.00000 0.00000 - C 6.27898 2.56672 10.59511 -0.00191 0.02626 -0.03014 -298.93283 903.46037 702.65723 -0.00898 0.00000 0.00000 0.00000 - C 0.61713 2.59390 10.32726 -0.03548 -0.00054 0.00304 1192.91083 -445.14263 -1350.17991 -0.00012 0.00000 0.00000 0.00000 - C 7.00157 3.81592 10.41903 -0.01843 -0.01497 0.00327 -159.92880 456.84390 664.40591 -0.00031 0.00000 0.00000 0.00000 - C -0.11246 3.83674 10.30670 0.02323 -0.00403 0.00581 -580.30178 -32.62410 -1013.90767 0.00423 0.00000 0.00000 0.00000 -32 -time= 535.000 (fs) Energy= -186.51153 (Hartree) Temperature= 557.485 (Given Temp.= 654.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.53421 -0.12320 -0.36943 -0.03065 -0.03152 -0.00697 -579.68577 507.93123 -661.48978 0.00430 0.00000 0.00000 0.00000 - C 0.86558 -0.05766 -0.40198 -0.08615 -0.01459 0.00166 -973.46495 -264.40116 148.92965 -0.00282 0.00000 0.00000 0.00000 - C 7.17821 1.09492 -0.23786 0.04400 0.02734 -0.03173 402.48657 -564.32678 -616.04363 -0.00636 0.00000 0.00000 0.00000 - C 0.11638 1.18172 -0.30444 -0.01386 -0.03567 0.00587 50.84634 -40.37825 -1145.69200 -0.00937 0.00000 0.00000 0.00000 - C 2.06258 0.09152 10.17979 -0.03986 0.02664 0.03501 -241.22698 440.43577 351.02318 -0.00915 0.00000 0.00000 0.00000 - C 4.86640 0.12690 10.58097 -0.05400 0.03019 -0.03300 1444.93751 -723.57787 771.33904 -0.01200 0.00000 0.00000 0.00000 - C 2.71746 1.33184 10.42582 -0.01533 0.00598 -0.02217 310.20258 817.20409 -1421.06600 0.01903 0.00000 0.00000 0.00000 - C 4.07585 1.38945 10.53150 0.09799 -0.00807 0.00792 371.87248 -2.53750 254.09885 -0.00918 0.00000 0.00000 0.00000 - C 6.46857 2.32675 -0.43742 0.04889 -0.01444 0.00816 347.65772 1158.88032 127.70900 0.01582 0.00000 0.00000 0.00000 - C 0.80403 2.40402 -0.28039 0.03673 -0.03155 -0.02789 211.35825 -1211.01962 -1069.77656 0.01623 0.00000 0.00000 0.00000 - C 7.22188 3.53142 -0.50620 -0.00532 0.03882 0.02331 -758.08129 -808.43484 494.58677 -0.01615 0.00000 0.00000 0.00000 - C 0.11988 3.60501 -0.43990 -0.00367 0.01620 0.01258 -183.20536 373.23027 687.29432 -0.00123 0.00000 0.00000 0.00000 - C 2.01937 2.56835 10.33860 0.00312 -0.00034 -0.00598 -136.63918 7.67815 963.57529 -0.00159 0.00000 0.00000 0.00000 - C 4.86548 2.64898 10.56211 -0.03971 -0.04446 -0.00245 645.02381 -94.10263 -646.76196 -0.00557 0.00000 0.00000 0.00000 - C 2.73492 3.79070 10.25569 -0.00813 0.00114 0.01120 100.54361 274.25221 717.07372 0.00755 0.00000 0.00000 0.00000 - C 4.11445 3.84906 10.44221 0.04558 -0.01336 0.01294 29.04783 -610.03804 367.60832 0.02044 0.00000 0.00000 0.00000 - C 2.20843 -0.14661 -0.45254 0.07408 0.03744 0.01442 561.56148 -252.23698 558.22805 0.02597 0.00000 0.00000 0.00000 - C 5.08746 -0.12982 -0.38950 0.02222 -0.07412 -0.00867 -445.45185 559.62389 126.35585 0.00163 0.00000 0.00000 0.00000 - C 2.98548 1.07331 -0.40669 -0.04342 0.00745 -0.00645 -1378.99774 -188.58232 764.79296 -0.01451 0.00000 0.00000 0.00000 - C 4.38472 1.02465 -0.43292 -0.00047 0.06080 -0.00070 571.09114 110.93602 -196.68118 0.02080 0.00000 0.00000 0.00000 - C 6.24952 0.10179 10.37899 0.02175 0.01439 0.02786 -18.04948 67.65937 665.69836 0.01122 0.00000 0.00000 0.00000 - C 0.62784 0.15196 10.31339 -0.02082 -0.02314 -0.01809 19.04733 223.96088 -153.62233 -0.00166 0.00000 0.00000 0.00000 - C 6.96388 1.33427 10.40528 0.00113 0.01201 0.01800 694.20825 -307.86806 889.63939 -0.00090 0.00000 0.00000 0.00000 - C -0.13734 1.35739 10.39539 0.03349 0.00630 -0.01491 622.68064 -716.44865 -939.00944 -0.00615 0.00000 0.00000 0.00000 - C 2.25227 2.31074 -0.40603 0.00468 0.02633 0.01257 -741.22443 -336.95431 -118.67687 -0.01969 0.00000 0.00000 0.00000 - C 5.10720 2.28070 -0.51330 -0.05941 0.00860 0.01636 -299.29094 4.03179 801.82089 -0.00149 0.00000 0.00000 0.00000 - C 2.95628 3.58974 -0.41581 -0.01083 -0.06591 -0.01108 -625.98554 1072.88025 -425.94381 0.00519 0.00000 0.00000 0.00000 - C 4.36363 3.49835 -0.45311 0.02328 0.04479 -0.00156 -17.15303 -376.91670 -259.74208 -0.01833 0.00000 0.00000 0.00000 - C 6.27601 2.57651 10.60066 0.00913 0.01344 -0.03126 -296.32572 978.70963 555.82922 -0.01058 0.00000 0.00000 0.00000 - C 0.62720 2.58958 10.31435 -0.04978 0.00347 0.00568 1007.26608 -431.86470 -1290.79251 -0.00208 0.00000 0.00000 0.00000 - C 6.99928 3.81972 10.42558 -0.01476 -0.01779 0.00103 -229.27760 380.12676 654.65960 0.00279 0.00000 0.00000 0.00000 - C -0.11712 3.83626 10.29715 0.03030 -0.00638 0.00795 -465.77177 -47.85221 -954.96434 -0.00215 0.00000 0.00000 0.00000 -32 -time= 536.000 (fs) Energy= -186.51738 (Hartree) Temperature= 556.594 (Given Temp.= 654.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.52737 -0.11958 -0.37610 -0.02542 -0.03518 -0.00506 -684.66013 362.64035 -667.38539 0.00287 0.00000 0.00000 0.00000 - C 0.85267 -0.06081 -0.40047 -0.06330 -0.01561 0.00086 -1290.70477 -314.73505 150.70232 -0.00504 0.00000 0.00000 0.00000 - C 7.18388 1.09058 -0.24510 0.03602 0.03515 -0.03209 567.66991 -434.11020 -724.12619 -0.00889 0.00000 0.00000 0.00000 - C 0.11631 1.17988 -0.31527 -0.01621 -0.04057 0.00700 -7.24407 -184.01066 -1083.00692 -0.00376 0.00000 0.00000 0.00000 - C 2.05863 0.09686 10.18461 -0.03247 0.02336 0.03277 -395.08725 533.82287 481.49263 -0.00963 0.00000 0.00000 0.00000 - C 4.87817 0.12114 10.58708 -0.06803 0.03238 -0.03245 1176.53056 -576.38974 611.13550 -0.01211 0.00000 0.00000 0.00000 - C 2.71984 1.33998 10.41119 -0.01019 -0.00151 -0.01614 237.37673 813.84479 -1463.02303 0.01786 0.00000 0.00000 0.00000 - C 4.08343 1.38910 10.53428 0.09263 -0.01096 0.00528 757.53600 -35.25921 277.75510 -0.01395 0.00000 0.00000 0.00000 - C 6.47392 2.33736 -0.43585 0.03639 -0.03250 0.00903 534.59350 1060.95257 156.58369 0.01502 0.00000 0.00000 0.00000 - C 0.80756 2.39104 -0.29186 0.02878 -0.01288 -0.02560 353.48968 -1298.28538 -1146.90181 0.01634 0.00000 0.00000 0.00000 - C 7.21434 3.52519 -0.50048 0.00375 0.05304 0.02193 -754.05900 -623.27007 572.64289 -0.01165 0.00000 0.00000 0.00000 - C 0.11796 3.60927 -0.43274 -0.00467 0.00262 0.01077 -191.95156 426.45587 715.22896 -0.00510 0.00000 0.00000 0.00000 - C 2.01817 2.56841 10.34767 0.00962 0.00500 -0.01076 -119.37560 6.02423 906.70277 0.00376 0.00000 0.00000 0.00000 - C 4.87009 2.64626 10.55576 -0.04381 -0.04401 0.00054 461.76766 -271.62352 -634.77515 0.00031 0.00000 0.00000 0.00000 - C 2.73556 3.79340 10.26307 -0.00935 0.00267 0.01160 64.06024 269.62406 738.38700 0.00397 0.00000 0.00000 0.00000 - C 4.11658 3.84262 10.44629 0.04579 -0.00684 0.01202 213.31989 -643.68301 407.82064 0.01847 0.00000 0.00000 0.00000 - C 2.21687 -0.14753 -0.44656 0.04470 0.04188 0.01351 843.61932 -91.52882 598.00820 0.02730 0.00000 0.00000 0.00000 - C 5.08405 -0.12742 -0.38863 0.02399 -0.07575 -0.01010 -340.09339 239.43230 86.87419 0.00461 0.00000 0.00000 0.00000 - C 2.97039 1.07180 -0.39956 -0.02072 0.01084 -0.00860 -1508.82490 -151.90457 712.72569 -0.01549 0.00000 0.00000 0.00000 - C 4.39022 1.02820 -0.43484 -0.01885 0.05958 0.00171 549.80836 354.29387 -192.81400 0.01803 0.00000 0.00000 0.00000 - C 6.25023 0.10303 10.38655 0.02900 0.01602 0.02736 70.93923 123.87737 756.43413 0.01687 0.00000 0.00000 0.00000 - C 0.62717 0.15318 10.31118 -0.01963 -0.02945 -0.01879 -66.25168 122.32508 -221.88494 0.00303 0.00000 0.00000 0.00000 - C 6.97063 1.33179 10.41461 -0.00324 0.01957 0.01593 675.26167 -248.64936 932.72125 -0.00759 0.00000 0.00000 0.00000 - C -0.12996 1.35072 10.38571 0.02748 0.01403 -0.01244 737.68497 -666.57931 -967.77127 -0.00295 0.00000 0.00000 0.00000 - C 2.24530 2.30856 -0.40666 0.00759 0.02875 0.01145 -697.12213 -218.53644 -63.51387 -0.01811 0.00000 0.00000 0.00000 - C 5.10189 2.28109 -0.50488 -0.04700 0.01054 0.01384 -530.67140 38.84684 841.22309 -0.00063 0.00000 0.00000 0.00000 - C 2.94979 3.59742 -0.42037 -0.00004 -0.07888 -0.00922 -648.85280 768.67297 -456.52178 0.00388 0.00000 0.00000 0.00000 - C 4.36442 3.49653 -0.45568 0.01492 0.04895 0.00044 78.01850 -182.09145 -257.23371 -0.01938 0.00000 0.00000 0.00000 - C 6.27352 2.58651 10.60476 0.01836 0.00084 -0.03167 -249.19736 1000.21645 410.01312 -0.01158 0.00000 0.00000 0.00000 - C 0.63491 2.58555 10.30211 -0.06044 0.00677 0.00792 770.82460 -403.15645 -1223.96495 -0.00364 0.00000 0.00000 0.00000 - C 6.99647 3.82267 10.43194 -0.00982 -0.01913 -0.00129 -281.53665 294.94679 636.74952 0.00543 0.00000 0.00000 0.00000 - C -0.12039 3.83554 10.28825 0.03418 -0.00866 0.01008 -326.86812 -72.16316 -890.27767 -0.00826 0.00000 0.00000 0.00000 -32 -time= 537.000 (fs) Energy= -186.52332 (Hartree) Temperature= 558.260 (Given Temp.= 654.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.51971 -0.11750 -0.38276 -0.01842 -0.03583 -0.00288 -765.50984 207.63067 -665.98015 0.00134 0.00000 0.00000 0.00000 - C 0.83761 -0.06449 -0.39898 -0.03803 -0.01615 0.00031 -1505.65521 -367.87275 149.27520 -0.00680 0.00000 0.00000 0.00000 - C 7.19084 1.08781 -0.25341 0.02597 0.03933 -0.03196 695.48579 -276.90014 -830.76692 -0.01126 0.00000 0.00000 0.00000 - C 0.11558 1.17645 -0.32546 -0.01743 -0.04298 0.00772 -72.93662 -342.94704 -1018.88809 0.00203 0.00000 0.00000 0.00000 - C 2.05349 0.10297 10.19060 -0.02396 0.01908 0.03008 -514.14025 611.24014 598.92890 -0.00957 0.00000 0.00000 0.00000 - C 4.88678 0.11688 10.59167 -0.07617 0.03319 -0.03148 861.15980 -425.75749 459.07132 -0.01160 0.00000 0.00000 0.00000 - C 2.72172 1.34779 10.39639 -0.00289 -0.00827 -0.00976 188.12003 780.91331 -1480.51478 0.01552 0.00000 0.00000 0.00000 - C 4.09452 1.38831 10.53718 0.08092 -0.01375 0.00193 1109.28831 -78.65041 290.12092 -0.01785 0.00000 0.00000 0.00000 - C 6.48057 2.34630 -0.43397 0.02150 -0.04845 0.00946 664.97074 893.86522 188.15198 0.01361 0.00000 0.00000 0.00000 - C 0.81215 2.37796 -0.30399 0.01937 0.00475 -0.02268 458.89729 -1307.95828 -1213.25182 0.01522 0.00000 0.00000 0.00000 - C 7.20720 3.52132 -0.49405 0.01255 0.06467 0.02032 -714.00765 -387.06651 643.00540 -0.00650 0.00000 0.00000 0.00000 - C 0.11592 3.61351 -0.42539 -0.00568 -0.01110 0.00850 -204.61532 423.06725 735.52181 -0.00828 0.00000 0.00000 0.00000 - C 2.01741 2.56867 10.35600 0.01430 0.00993 -0.01509 -76.31209 26.14567 833.14471 0.00880 0.00000 0.00000 0.00000 - C 4.87278 2.64185 10.54964 -0.04384 -0.04202 0.00348 268.41246 -441.63778 -611.66176 0.00581 0.00000 0.00000 0.00000 - C 2.73580 3.79611 10.27068 -0.00921 0.00449 0.01216 23.93727 271.58936 761.26985 0.00019 0.00000 0.00000 0.00000 - C 4.12051 3.83612 10.45072 0.04197 -0.00068 0.01057 392.50803 -650.32816 443.31288 0.01608 0.00000 0.00000 0.00000 - C 2.22684 -0.14671 -0.44023 0.01423 0.04253 0.01234 997.65104 81.77900 633.30183 0.02719 0.00000 0.00000 0.00000 - C 5.08174 -0.12819 -0.38820 0.02266 -0.07087 -0.01140 -231.33086 -76.49664 42.95764 0.00678 0.00000 0.00000 0.00000 - C 2.95496 1.07077 -0.39302 0.00162 0.01498 -0.01040 -1543.44505 -102.81983 654.31805 -0.01501 0.00000 0.00000 0.00000 - C 4.39477 1.03405 -0.43664 -0.03352 0.05290 0.00421 455.04688 584.90677 -179.51403 0.01413 0.00000 0.00000 0.00000 - C 6.25210 0.10488 10.39498 0.03361 0.01711 0.02684 186.51984 184.93686 842.81235 0.02131 0.00000 0.00000 0.00000 - C 0.62574 0.15316 10.30827 -0.01755 -0.03422 -0.01900 -143.89588 -1.47326 -290.98070 0.00775 0.00000 0.00000 0.00000 - C 6.97703 1.33018 10.42428 -0.00587 0.02565 0.01343 639.85366 -160.90754 966.82642 -0.01348 0.00000 0.00000 0.00000 - C -0.12171 1.34485 10.37585 0.01936 0.02095 -0.00990 825.15037 -587.58994 -986.47724 -0.00008 0.00000 0.00000 0.00000 - C 2.23887 2.30761 -0.40681 0.01002 0.02951 0.01002 -643.30882 -94.43973 -14.83117 -0.01577 0.00000 0.00000 0.00000 - C 5.09485 2.28189 -0.49619 -0.03168 0.01283 0.01143 -704.32871 80.41772 869.86135 0.00028 0.00000 0.00000 0.00000 - C 2.94351 3.60165 -0.42516 0.01034 -0.08650 -0.00735 -627.66078 422.60127 -478.95619 0.00229 0.00000 0.00000 0.00000 - C 4.36578 3.49676 -0.45815 0.00636 0.05023 0.00222 136.12542 22.95308 -246.94296 -0.01926 0.00000 0.00000 0.00000 - C 6.27186 2.59622 10.60744 0.02498 -0.01099 -0.03139 -166.32456 970.71449 267.77403 -0.01199 0.00000 0.00000 0.00000 - C 0.63991 2.58192 10.29060 -0.06665 0.00938 0.00980 499.70002 -362.36742 -1151.48602 -0.00478 0.00000 0.00000 0.00000 - C 6.99334 3.82474 10.43805 -0.00387 -0.01898 -0.00363 -312.21353 207.46175 610.57812 0.00767 0.00000 0.00000 0.00000 - C -0.12216 3.83449 10.28005 0.03490 -0.01082 0.01212 -177.14179 -105.00963 -819.98096 -0.01376 0.00000 0.00000 0.00000 -32 -time= 538.000 (fs) Energy= -186.52915 (Hartree) Temperature= 560.727 (Given Temp.= 653.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.51155 -0.11695 -0.38932 -0.01000 -0.03368 -0.00055 -815.97473 55.21865 -656.40218 -0.00010 0.00000 0.00000 0.00000 - C 0.82149 -0.06870 -0.39752 -0.01301 -0.01596 0.00008 -1612.23447 -421.78975 145.76294 -0.00772 0.00000 0.00000 0.00000 - C 7.19863 1.08673 -0.26275 0.01410 0.04007 -0.03136 778.92941 -108.03268 -934.22290 -0.01327 0.00000 0.00000 0.00000 - C 0.11416 1.17138 -0.33501 -0.01718 -0.04231 0.00804 -141.50173 -506.83719 -954.91228 0.00758 0.00000 0.00000 0.00000 - C 2.04754 0.10966 10.19762 -0.01478 0.01407 0.02703 -595.14959 669.34187 702.16584 -0.00905 0.00000 0.00000 0.00000 - C 4.89202 0.11411 10.59484 -0.07773 0.03272 -0.03025 523.73115 -277.09834 316.29916 -0.01074 0.00000 0.00000 0.00000 - C 2.72342 1.35501 10.38166 0.00522 -0.01400 -0.00321 170.37999 722.29248 -1472.88722 0.01229 0.00000 0.00000 0.00000 - C 4.10855 1.38699 10.54007 0.06432 -0.01643 -0.00192 1403.05712 -132.05552 288.71254 -0.02054 0.00000 0.00000 0.00000 - C 6.48788 2.35298 -0.43177 0.00656 -0.06077 0.00950 731.17964 668.17022 220.61073 0.01161 0.00000 0.00000 0.00000 - C 0.81738 2.36549 -0.31666 0.00878 0.01985 -0.01921 523.04827 -1246.78190 -1266.71997 0.01302 0.00000 0.00000 0.00000 - C 7.20080 3.52020 -0.48700 0.02002 0.07230 0.01861 -640.10134 -111.56570 705.11591 -0.00128 0.00000 0.00000 0.00000 - C 0.11370 3.61715 -0.41792 -0.00677 -0.02392 0.00596 -221.15867 364.38790 746.56684 -0.01069 0.00000 0.00000 0.00000 - C 2.01725 2.56933 10.36345 0.01673 0.01404 -0.01897 -15.67214 65.70653 745.10027 0.01310 0.00000 0.00000 0.00000 - C 4.87359 2.63586 10.54387 -0.03965 -0.03838 0.00628 81.46656 -598.45313 -577.95446 0.01067 0.00000 0.00000 0.00000 - C 2.73566 3.79893 10.27855 -0.00782 0.00638 0.01277 -14.27053 281.18335 786.38942 -0.00342 0.00000 0.00000 0.00000 - C 4.12602 3.82980 10.45544 0.03465 0.00490 0.00870 550.71223 -632.28527 472.12398 0.01344 0.00000 0.00000 0.00000 - C 2.23708 -0.14419 -0.43359 -0.01359 0.03843 0.01085 1023.67642 252.20967 663.25985 0.02580 0.00000 0.00000 0.00000 - C 5.08042 -0.13181 -0.38825 0.01848 -0.06001 -0.01256 -131.72063 -362.36147 -4.78514 0.00803 0.00000 0.00000 0.00000 - C 2.94008 1.07038 -0.38711 0.02224 0.01966 -0.01183 -1487.50340 -38.58714 591.07286 -0.01321 0.00000 0.00000 0.00000 - C 4.39781 1.04186 -0.43821 -0.04398 0.04134 0.00668 304.15538 781.43289 -156.65777 0.00935 0.00000 0.00000 0.00000 - C 6.25527 0.10736 10.40423 0.03483 0.01754 0.02633 317.30942 248.64611 925.07336 0.02423 0.00000 0.00000 0.00000 - C 0.62363 0.15176 10.30468 -0.01478 -0.03700 -0.01876 -210.68851 -140.64418 -358.97960 0.01217 0.00000 0.00000 0.00000 - C 6.98298 1.32966 10.43418 -0.00692 0.03012 0.01059 595.52203 -51.40107 990.55834 -0.01829 0.00000 0.00000 0.00000 - C -0.11293 1.34001 10.36589 0.00978 0.02660 -0.00740 877.52410 -483.55500 -995.22297 0.00235 0.00000 0.00000 0.00000 - C 2.23305 2.30790 -0.40655 0.01226 0.02876 0.00835 -581.97882 28.63982 26.39785 -0.01270 0.00000 0.00000 0.00000 - C 5.08674 2.28319 -0.48730 -0.01528 0.01531 0.00904 -810.68714 130.06834 888.54187 0.00140 0.00000 0.00000 0.00000 - C 2.93786 3.60222 -0.43010 0.01889 -0.08775 -0.00540 -565.51589 57.19418 -493.55405 0.00018 0.00000 0.00000 0.00000 - C 4.36735 3.49903 -0.46045 -0.00173 0.04852 0.00370 157.67173 226.59043 -230.00265 -0.01803 0.00000 0.00000 0.00000 - C 6.27126 2.60517 10.60876 0.02856 -0.02174 -0.03056 -59.37109 894.99647 131.49669 -0.01194 0.00000 0.00000 0.00000 - C 0.64203 2.57880 10.27985 -0.06794 0.01141 0.01140 212.57904 -312.60963 -1074.79033 -0.00551 0.00000 0.00000 0.00000 - C 6.99016 3.82598 10.44381 0.00277 -0.01741 -0.00601 -317.95097 123.63535 576.29502 0.00954 0.00000 0.00000 0.00000 - C -0.12245 3.83303 10.27260 0.03287 -0.01274 0.01406 -29.46284 -145.65628 -744.45196 -0.01832 0.00000 0.00000 0.00000 -32 -time= 539.000 (fs) Energy= -186.53470 (Hartree) Temperature= 562.853 (Given Temp.= 653.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.50324 -0.11778 -0.39570 -0.00064 -0.02926 0.00183 -831.29373 -83.57193 -638.23748 -0.00122 0.00000 0.00000 0.00000 - C 0.80534 -0.07344 -0.39610 0.01002 -0.01508 0.00016 -1615.08825 -473.61814 141.57846 -0.00766 0.00000 0.00000 0.00000 - C 7.20675 1.08732 -0.27308 0.00094 0.03783 -0.03021 812.11859 58.42219 -1032.82701 -0.01464 0.00000 0.00000 0.00000 - C 0.11209 1.16475 -0.34394 -0.01519 -0.03849 0.00800 -207.00026 -663.31086 -892.51059 0.01254 0.00000 0.00000 0.00000 - C 2.04117 0.11672 10.20552 -0.00547 0.00863 0.02371 -636.81540 705.80411 790.38073 -0.00820 0.00000 0.00000 0.00000 - C 4.89393 0.11276 10.59667 -0.07273 0.03094 -0.02882 191.08789 -135.31292 183.33452 -0.00968 0.00000 0.00000 0.00000 - C 2.72529 1.36144 10.36726 0.01276 -0.01839 0.00326 186.36214 642.85626 -1440.17175 0.00847 0.00000 0.00000 0.00000 - C 4.12476 1.38504 10.54279 0.04436 -0.01897 -0.00607 1621.27538 -194.83157 271.92438 -0.02168 0.00000 0.00000 0.00000 - C 6.49523 2.35699 -0.42924 -0.00651 -0.06794 0.00915 735.16783 400.08367 252.44002 0.00900 0.00000 0.00000 0.00000 - C 0.82281 2.35422 -0.32971 -0.00258 0.03143 -0.01541 542.53947 -1127.25147 -1305.56423 0.00990 0.00000 0.00000 0.00000 - C 7.19541 3.52206 -0.47941 0.02525 0.07454 0.01690 -538.70658 186.19297 758.96274 0.00347 0.00000 0.00000 0.00000 - C 0.11129 3.61971 -0.41045 -0.00786 -0.03509 0.00321 -241.81826 255.69477 747.61181 -0.01233 0.00000 0.00000 0.00000 - C 2.01778 2.57053 10.36990 0.01680 0.01703 -0.02245 52.92243 120.82582 644.72120 0.01631 0.00000 0.00000 0.00000 - C 4.87277 2.62850 10.53852 -0.03159 -0.03290 0.00893 -82.42469 -736.05808 -534.41987 0.01473 0.00000 0.00000 0.00000 - C 2.73520 3.80191 10.28669 -0.00541 0.00813 0.01337 -45.65864 298.43600 813.91857 -0.00653 0.00000 0.00000 0.00000 - C 4.13276 3.82387 10.46037 0.02471 0.00970 0.00653 674.63517 -592.67902 492.85170 0.01061 0.00000 0.00000 0.00000 - C 2.24644 -0.14018 -0.42673 -0.03645 0.02949 0.00904 936.55412 400.81347 686.82763 0.02319 0.00000 0.00000 0.00000 - C 5.07990 -0.13777 -0.38881 0.01215 -0.04457 -0.01351 -52.39151 -595.34838 -55.76675 0.00846 0.00000 0.00000 0.00000 - C 2.92657 1.07081 -0.38186 0.04010 0.02441 -0.01288 -1350.73100 42.63921 524.54403 -0.01040 0.00000 0.00000 0.00000 - C 4.39897 1.05111 -0.43945 -0.05032 0.02651 0.00895 115.72090 925.42492 -124.58164 0.00410 0.00000 0.00000 0.00000 - C 6.25976 0.11049 10.41427 0.03255 0.01720 0.02590 449.22538 312.34202 1003.50955 0.02550 0.00000 0.00000 0.00000 - C 0.62099 0.14889 10.30043 -0.01154 -0.03740 -0.01806 -264.28653 -286.85072 -424.20250 0.01595 0.00000 0.00000 0.00000 - C 6.98847 1.33039 10.44421 -0.00667 0.03292 0.00749 548.86431 72.79720 1002.90103 -0.02181 0.00000 0.00000 0.00000 - C -0.10403 1.33641 10.35595 -0.00052 0.03048 -0.00488 890.06886 -360.23563 -994.40219 0.00432 0.00000 0.00000 0.00000 - C 2.22791 2.30935 -0.40595 0.01446 0.02663 0.00655 -513.99564 144.81568 59.57676 -0.00889 0.00000 0.00000 0.00000 - C 5.07826 2.28508 -0.47832 0.00059 0.01763 0.00669 -847.69498 188.36736 897.71425 0.00277 0.00000 0.00000 0.00000 - C 2.93315 3.59921 -0.43510 0.02471 -0.08214 -0.00341 -471.02580 -301.73429 -500.21741 -0.00247 0.00000 0.00000 0.00000 - C 4.36881 3.50320 -0.46252 -0.00887 0.04388 0.00492 145.75535 417.05124 -207.77915 -0.01582 0.00000 0.00000 0.00000 - C 6.27185 2.61295 10.60879 0.02908 -0.03115 -0.02925 58.72201 778.72421 3.03463 -0.01156 0.00000 0.00000 0.00000 - C 0.64133 2.57623 10.26990 -0.06425 0.01284 0.01278 -70.55351 -256.44586 -994.99645 -0.00578 0.00000 0.00000 0.00000 - C 6.98720 3.82647 10.44915 0.00957 -0.01457 -0.00823 -296.77494 48.93259 533.93365 0.01106 0.00000 0.00000 0.00000 - C -0.12140 3.83110 10.26596 0.02848 -0.01441 0.01580 105.23990 -192.97481 -664.08862 -0.02170 0.00000 0.00000 0.00000 -32 -time= 540.000 (fs) Energy= -186.53967 (Hartree) Temperature= 563.218 (Given Temp.= 653.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.49515 -0.11979 -0.40182 0.00884 -0.02308 0.00409 -808.80904 -200.19887 -611.50115 -0.00194 0.00000 0.00000 0.00000 - C 0.79009 -0.07865 -0.39472 0.03018 -0.01371 0.00047 -1525.51429 -520.71593 137.95705 -0.00666 0.00000 0.00000 0.00000 - C 7.21466 1.08943 -0.28433 -0.01274 0.03318 -0.02850 791.42037 210.73262 -1124.66178 -0.01514 0.00000 0.00000 0.00000 - C 0.10947 1.15675 -0.35227 -0.01147 -0.03185 0.00763 -262.58600 -799.98610 -832.98386 0.01668 0.00000 0.00000 0.00000 - C 2.03477 0.12392 10.21415 0.00350 0.00300 0.02018 -639.85022 719.66554 863.07023 -0.00710 0.00000 0.00000 0.00000 - C 4.89282 0.11271 10.59727 -0.06183 0.02773 -0.02716 -110.83244 -5.20125 60.45613 -0.00842 0.00000 0.00000 0.00000 - C 2.72761 1.36692 10.35342 0.01871 -0.02126 0.00954 232.71196 548.57015 -1383.39543 0.00421 0.00000 0.00000 0.00000 - C 4.14229 1.38238 10.54518 0.02248 -0.02110 -0.01022 1752.98115 -266.16687 238.99537 -0.02110 0.00000 0.00000 0.00000 - C 6.50210 2.35810 -0.42642 -0.01665 -0.06889 0.00841 686.46431 111.36698 282.06742 0.00581 0.00000 0.00000 0.00000 - C 0.82797 2.34457 -0.34300 -0.01418 0.03916 -0.01147 515.67604 -965.22794 -1328.89161 0.00605 0.00000 0.00000 0.00000 - C 7.19122 3.52690 -0.47136 0.02766 0.07051 0.01513 -419.60485 484.11830 804.84791 0.00734 0.00000 0.00000 0.00000 - C 0.10862 3.62076 -0.40307 -0.00866 -0.04396 0.00040 -266.49711 105.11743 738.10234 -0.01317 0.00000 0.00000 0.00000 - C 2.01898 2.57240 10.37523 0.01492 0.01860 -0.02562 119.76621 186.54052 533.81970 0.01822 0.00000 0.00000 0.00000 - C 4.87068 2.62002 10.53370 -0.02041 -0.02554 0.01134 -208.54474 -847.80350 -481.92283 0.01786 0.00000 0.00000 0.00000 - C 2.73454 3.80514 10.29512 -0.00235 0.00953 0.01381 -66.30466 322.56719 843.79987 -0.00884 0.00000 0.00000 0.00000 - C 4.14031 3.81852 10.46542 0.01320 0.01354 0.00426 754.88001 -535.27238 504.54810 0.00760 0.00000 0.00000 0.00000 - C 2.25404 -0.13509 -0.41970 -0.05335 0.01669 0.00695 759.84246 508.82941 702.91830 0.01941 0.00000 0.00000 0.00000 - C 5.07989 -0.14535 -0.38990 0.00473 -0.02617 -0.01414 -1.33668 -758.83171 -109.07952 0.00823 0.00000 0.00000 0.00000 - C 2.91511 1.07222 -0.37730 0.05434 0.02844 -0.01356 -1146.63479 140.75530 456.24995 -0.00697 0.00000 0.00000 0.00000 - C 4.39804 1.06117 -0.44030 -0.05306 0.01041 0.01089 -92.67705 1005.44944 -84.36856 -0.00117 0.00000 0.00000 0.00000 - C 6.26544 0.11422 10.42505 0.02716 0.01604 0.02541 568.22206 372.97827 1078.68458 0.02509 0.00000 0.00000 0.00000 - C 0.61795 0.14458 10.29558 -0.00804 -0.03518 -0.01696 -303.29463 -430.46575 -484.94439 0.01876 0.00000 0.00000 0.00000 - C 6.99352 1.33244 10.45424 -0.00544 0.03406 0.00417 505.14692 204.68917 1003.11140 -0.02395 0.00000 0.00000 0.00000 - C -0.09542 1.33416 10.34611 -0.01083 0.03213 -0.00239 861.10560 -225.24490 -984.25889 0.00579 0.00000 0.00000 0.00000 - C 2.22351 2.31184 -0.40511 0.01647 0.02322 0.00472 -439.60091 248.88041 84.46402 -0.00440 0.00000 0.00000 0.00000 - C 5.07007 2.28762 -0.46935 0.01481 0.01941 0.00439 -819.67441 254.50359 897.85012 0.00421 0.00000 0.00000 0.00000 - C 2.92958 3.59293 -0.44009 0.02758 -0.07003 -0.00131 -356.18086 -627.08312 -498.97934 -0.00550 0.00000 0.00000 0.00000 - C 4.36986 3.50903 -0.46434 -0.01482 0.03646 0.00581 105.22801 583.17840 -181.48727 -0.01277 0.00000 0.00000 0.00000 - C 6.27360 2.61924 10.60763 0.02690 -0.03893 -0.02757 175.36562 628.36416 -116.14719 -0.01097 0.00000 0.00000 0.00000 - C 0.63803 2.57427 10.26077 -0.05608 0.01379 0.01397 -330.06108 -196.40546 -912.92841 -0.00557 0.00000 0.00000 0.00000 - C 6.98471 3.82635 10.45400 0.01601 -0.01071 -0.01027 -248.85319 -11.87307 484.30802 0.01213 0.00000 0.00000 0.00000 - C -0.11922 3.82864 10.26017 0.02228 -0.01565 0.01733 218.04621 -245.83001 -579.70027 -0.02371 0.00000 0.00000 0.00000 -32 -time= 541.000 (fs) Energy= -186.54363 (Hartree) Temperature= 559.525 (Given Temp.= 652.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.48766 -0.12267 -0.40759 0.01766 -0.01567 0.00615 -749.06214 -288.33311 -576.86192 -0.00226 0.00000 0.00000 0.00000 - C 0.77651 -0.08426 -0.39336 0.04698 -0.01215 0.00097 -1357.83512 -561.27286 135.86410 -0.00489 0.00000 0.00000 0.00000 - C 7.22183 1.09282 -0.29641 -0.02594 0.02666 -0.02625 716.34453 339.73668 -1207.74806 -0.01463 0.00000 0.00000 0.00000 - C 0.10645 1.14768 -0.36004 -0.00633 -0.02307 0.00698 -301.60435 -906.28361 -777.44605 0.01981 0.00000 0.00000 0.00000 - C 2.02870 0.13102 10.22335 0.01163 -0.00247 0.01652 -606.80442 710.80847 920.00441 -0.00582 0.00000 0.00000 0.00000 - C 4.88923 0.11379 10.59676 -0.04634 0.02295 -0.02517 -359.44270 107.93415 -51.94157 -0.00691 0.00000 0.00000 0.00000 - C 2.73063 1.37138 10.34038 0.02240 -0.02248 0.01548 302.11433 445.89554 -1303.94600 -0.00036 0.00000 0.00000 0.00000 - C 4.16023 1.37894 10.54708 -0.00006 -0.02252 -0.01417 1793.19868 -344.32519 190.39647 -0.01873 0.00000 0.00000 0.00000 - C 6.50808 2.35637 -0.42334 -0.02353 -0.06340 0.00736 598.54118 -172.54951 308.08315 0.00219 0.00000 0.00000 0.00000 - C 0.83239 2.33679 -0.35637 -0.02523 0.04317 -0.00747 442.82480 -777.36512 -1336.62484 0.00168 0.00000 0.00000 0.00000 - C 7.18827 3.53447 -0.46293 0.02732 0.06016 0.01341 -294.58460 757.20594 842.93674 0.01013 0.00000 0.00000 0.00000 - C 0.10568 3.61999 -0.39588 -0.00898 -0.04998 -0.00234 -293.95811 -77.01823 718.11209 -0.01321 0.00000 0.00000 0.00000 - C 2.02075 2.57497 10.37937 0.01167 0.01868 -0.02846 177.07481 256.87057 413.81314 0.01876 0.00000 0.00000 0.00000 - C 4.86783 2.61075 10.52949 -0.00729 -0.01641 0.01343 -285.56995 -926.96675 -421.54469 0.01994 0.00000 0.00000 0.00000 - C 2.73380 3.80866 10.30388 0.00096 0.01042 0.01405 -73.91710 351.94504 875.34517 -0.01015 0.00000 0.00000 0.00000 - C 4.14818 3.81387 10.47049 0.00130 0.01623 0.00206 786.52605 -464.39692 507.15125 0.00440 0.00000 0.00000 0.00000 - C 2.25925 -0.12947 -0.41259 -0.06416 0.00192 0.00456 520.25567 561.91178 710.65762 0.01451 0.00000 0.00000 0.00000 - C 5.08007 -0.15379 -0.39153 -0.00279 -0.00663 -0.01443 17.97119 -843.17030 -163.45789 0.00757 0.00000 0.00000 0.00000 - C 2.90619 1.07474 -0.37342 0.06437 0.03085 -0.01392 -891.61850 252.52132 387.67010 -0.00332 0.00000 0.00000 0.00000 - C 4.39498 1.07135 -0.44067 -0.05263 -0.00488 0.01239 -306.12236 1018.40905 -37.48953 -0.00603 0.00000 0.00000 0.00000 - C 6.27207 0.11849 10.43656 0.01964 0.01405 0.02471 662.23262 427.41477 1150.59653 0.02314 0.00000 0.00000 0.00000 - C 0.61468 0.13897 10.29019 -0.00448 -0.03028 -0.01549 -327.15914 -561.13862 -539.77088 0.02038 0.00000 0.00000 0.00000 - C 6.99820 1.33581 10.46415 -0.00367 0.03354 0.00076 468.18343 337.46799 990.72245 -0.02469 0.00000 0.00000 0.00000 - C -0.08751 1.33328 10.33646 -0.02045 0.03132 0.00009 791.75467 -87.71922 -965.09953 0.00674 0.00000 0.00000 0.00000 - C 2.21991 2.31520 -0.40409 0.01803 0.01862 0.00290 -359.61907 336.18644 101.24061 0.00062 0.00000 0.00000 0.00000 - C 5.06271 2.29088 -0.46045 0.02651 0.02022 0.00222 -735.30733 326.15405 889.45244 0.00546 0.00000 0.00000 0.00000 - C 2.92725 3.58399 -0.44499 0.02784 -0.05257 0.00090 -233.36804 -893.97279 -489.67197 -0.00855 0.00000 0.00000 0.00000 - C 4.37028 3.51618 -0.46586 -0.01932 0.02659 0.00648 41.78033 714.63363 -152.45433 -0.00906 0.00000 0.00000 0.00000 - C 6.27640 2.62375 10.60538 0.02269 -0.04470 -0.02565 279.83542 451.38298 -225.04185 -0.01024 0.00000 0.00000 0.00000 - C 0.63254 2.57292 10.25248 -0.04421 0.01417 0.01502 -548.81415 -134.46423 -829.21097 -0.00487 0.00000 0.00000 0.00000 - C 6.98295 3.82580 10.45828 0.02157 -0.00621 -0.01200 -176.29864 -55.13561 428.32124 0.01267 0.00000 0.00000 0.00000 - C -0.11620 3.82562 10.25525 0.01482 -0.01622 0.01855 302.44801 -302.36633 -492.05742 -0.02426 0.00000 0.00000 0.00000 -32 -time= 542.000 (fs) Energy= -186.54623 (Hartree) Temperature= 549.361 (Given Temp.= 652.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.48110 -0.12611 -0.41294 0.02488 -0.00747 0.00785 -655.79643 -344.01678 -535.38626 -0.00226 0.00000 0.00000 0.00000 - C 0.76523 -0.09021 -0.39200 0.06011 -0.01070 0.00156 -1127.76678 -594.82123 135.98480 -0.00259 0.00000 0.00000 0.00000 - C 7.22773 1.09721 -0.30921 -0.03755 0.01870 -0.02356 590.27048 438.75426 -1280.38399 -0.01314 0.00000 0.00000 0.00000 - C 0.10326 1.13794 -0.36731 -0.00042 -0.01302 0.00617 -318.84408 -974.53988 -726.85658 0.02185 0.00000 0.00000 0.00000 - C 2.02328 0.13783 10.23297 0.01856 -0.00757 0.01288 -542.17448 680.55867 961.26736 -0.00438 0.00000 0.00000 0.00000 - C 4.88385 0.11577 10.59523 -0.02791 0.01656 -0.02284 -538.09940 198.40398 -152.99364 -0.00512 0.00000 0.00000 0.00000 - C 2.73448 1.37480 10.32835 0.02368 -0.02216 0.02085 384.83858 341.59991 -1203.79084 -0.00509 0.00000 0.00000 0.00000 - C 4.17765 1.37467 10.54835 -0.02209 -0.02273 -0.01770 1742.02449 -426.33779 127.26233 -0.01475 0.00000 0.00000 0.00000 - C 6.51294 2.35211 -0.42005 -0.02766 -0.05216 0.00606 485.64540 -426.04833 329.38121 -0.00155 0.00000 0.00000 0.00000 - C 0.83567 2.33100 -0.36966 -0.03497 0.04382 -0.00349 327.40311 -579.30700 -1329.04657 -0.00298 0.00000 0.00000 0.00000 - C 7.18652 3.54428 -0.45419 0.02474 0.04445 0.01168 -174.87626 980.92993 873.67889 0.01187 0.00000 0.00000 0.00000 - C 0.10246 3.61720 -0.38900 -0.00849 -0.05282 -0.00494 -322.21997 -278.53512 688.21127 -0.01251 0.00000 0.00000 0.00000 - C 2.02295 2.57823 10.38223 0.00778 0.01726 -0.03092 219.60201 325.71913 286.12134 0.01797 0.00000 0.00000 0.00000 - C 4.86476 2.60108 10.52594 0.00639 -0.00597 0.01511 -307.15626 -967.51806 -354.79910 0.02087 0.00000 0.00000 0.00000 - C 2.73312 3.81250 10.31296 0.00422 0.01073 0.01400 -67.88735 384.42921 907.78735 -0.01040 0.00000 0.00000 0.00000 - C 4.15587 3.81002 10.47550 -0.00996 0.01768 0.00007 769.48954 -385.02258 501.16887 0.00104 0.00000 0.00000 0.00000 - C 2.26169 -0.12394 -0.40550 -0.06930 -0.01248 0.00200 243.96124 553.79086 709.11158 0.00865 0.00000 0.00000 0.00000 - C 5.08013 -0.16225 -0.39371 -0.00950 0.01253 -0.01439 6.08227 -846.22474 -217.57634 0.00661 0.00000 0.00000 0.00000 - C 2.90015 1.07845 -0.37022 0.06963 0.03078 -0.01400 -603.94077 371.08624 319.98343 0.00017 0.00000 0.00000 0.00000 - C 4.38986 1.08105 -0.44053 -0.04936 -0.01778 0.01340 -511.93932 969.59745 14.11729 -0.01012 0.00000 0.00000 0.00000 - C 6.27930 0.12322 10.44875 0.01111 0.01131 0.02369 723.47903 472.53845 1218.68524 0.01990 0.00000 0.00000 0.00000 - C 0.61132 0.13229 10.28431 -0.00095 -0.02292 -0.01375 -336.12163 -668.60261 -587.52437 0.02071 0.00000 0.00000 0.00000 - C 7.00260 1.34046 10.47381 -0.00162 0.03133 -0.00272 439.92499 464.59434 965.72213 -0.02408 0.00000 0.00000 0.00000 - C -0.08065 1.33370 10.32708 -0.02877 0.02806 0.00251 685.93793 42.42809 -937.27760 0.00716 0.00000 0.00000 0.00000 - C 2.21715 2.31922 -0.40299 0.01884 0.01301 0.00118 -275.91771 402.53798 110.22266 0.00588 0.00000 0.00000 0.00000 - C 5.05665 2.29488 -0.45172 0.03518 0.01962 0.00019 -606.35519 399.32108 873.29129 0.00617 0.00000 0.00000 0.00000 - C 2.92612 3.57317 -0.44971 0.02600 -0.03157 0.00322 -113.27324 -1082.82400 -472.03724 -0.01118 0.00000 0.00000 0.00000 - C 4.36990 3.52421 -0.46708 -0.02226 0.01499 0.00698 -38.16265 802.73379 -121.66020 -0.00487 0.00000 0.00000 0.00000 - C 6.28005 2.62631 10.60214 0.01724 -0.04808 -0.02347 364.37398 256.38605 -323.14038 -0.00934 0.00000 0.00000 0.00000 - C 0.62541 2.57220 10.24504 -0.02981 0.01398 0.01589 -713.41715 -72.86159 -744.38279 -0.00372 0.00000 0.00000 0.00000 - C 6.98211 3.82501 10.46195 0.02582 -0.00154 -0.01332 -83.35934 -78.87769 367.29229 0.01255 0.00000 0.00000 0.00000 - C -0.11265 3.82202 10.25122 0.00668 -0.01592 0.01948 354.27497 -359.87202 -402.43342 -0.02332 0.00000 0.00000 0.00000 -32 -time= 543.000 (fs) Energy= -186.54735 (Hartree) Temperature= 531.471 (Given Temp.= 652.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47574 -0.12976 -0.41783 0.02981 0.00116 0.00919 -536.39620 -365.02708 -488.67492 -0.00207 0.00000 0.00000 0.00000 - C 0.75671 -0.09643 -0.39062 0.06931 -0.00960 0.00220 -851.76431 -622.14596 138.67883 -0.00005 0.00000 0.00000 0.00000 - C 7.23194 1.10224 -0.32262 -0.04650 0.00972 -0.02055 420.92920 503.00945 -1341.32411 -0.01082 0.00000 0.00000 0.00000 - C 0.10015 1.12793 -0.37413 0.00550 -0.00272 0.00518 -311.83957 -1000.91338 -681.73987 0.02277 0.00000 0.00000 0.00000 - C 2.01876 0.14414 10.24284 0.02396 -0.01208 0.00932 -451.65532 631.03333 987.48997 -0.00287 0.00000 0.00000 0.00000 - C 4.87747 0.11837 10.59281 -0.00830 0.00865 -0.02011 -637.18912 260.49233 -241.90651 -0.00308 0.00000 0.00000 0.00000 - C 2.73919 1.37722 10.31749 0.02263 -0.02046 0.02552 470.81047 241.89855 -1085.72674 -0.00976 0.00000 0.00000 0.00000 - C 4.19369 1.36960 10.54887 -0.04253 -0.02123 -0.02068 1604.17359 -507.35384 51.63517 -0.00950 0.00000 0.00000 0.00000 - C 6.51654 2.34584 -0.41660 -0.02993 -0.03658 0.00468 359.52915 -627.05364 345.10011 -0.00504 0.00000 0.00000 0.00000 - C 0.83743 2.32715 -0.38273 -0.04244 0.04165 0.00046 175.79679 -384.72446 -1306.80512 -0.00761 0.00000 0.00000 0.00000 - C 7.18583 3.55564 -0.44522 0.02078 0.02501 0.00991 -69.22780 1135.32701 897.40138 0.01280 0.00000 0.00000 0.00000 - C 0.09898 3.61234 -0.38251 -0.00706 -0.05225 -0.00734 -348.04044 -486.27636 649.25808 -0.01120 0.00000 0.00000 0.00000 - C 2.02540 2.58210 10.38376 0.00391 0.01460 -0.03290 245.28765 387.20278 152.23626 0.01599 0.00000 0.00000 0.00000 - C 4.86203 2.59142 10.52310 0.01923 0.00504 0.01633 -272.72377 -965.35636 -283.40239 0.02061 0.00000 0.00000 0.00000 - C 2.73263 3.81668 10.32236 0.00708 0.01033 0.01362 -48.86301 417.65703 940.02890 -0.00967 0.00000 0.00000 0.00000 - C 4.16295 3.80700 10.48038 -0.01966 0.01786 -0.00167 707.76679 -302.34882 487.76966 -0.00236 0.00000 0.00000 0.00000 - C 2.26123 -0.11906 -0.39852 -0.06938 -0.02438 -0.00064 -45.35584 487.71969 697.86962 0.00207 0.00000 0.00000 0.00000 - C 5.07980 -0.16997 -0.39641 -0.01487 0.03006 -0.01401 -32.84285 -771.95370 -270.24107 0.00540 0.00000 0.00000 0.00000 - C 2.89712 1.08332 -0.36768 0.06986 0.02768 -0.01386 -303.47588 486.45341 254.16727 0.00321 0.00000 0.00000 0.00000 - C 4.38287 1.08975 -0.43985 -0.04338 -0.02720 0.01387 -699.22547 870.53348 68.39906 -0.01319 0.00000 0.00000 0.00000 - C 6.28679 0.12827 10.46157 0.00261 0.00799 0.02223 748.92110 505.72666 1281.92565 0.01570 0.00000 0.00000 0.00000 - C 0.60801 0.12485 10.27804 0.00250 -0.01359 -0.01179 -330.81139 -743.73155 -627.45736 0.01972 0.00000 0.00000 0.00000 - C 7.00682 1.34625 10.48309 0.00029 0.02747 -0.00613 421.24304 579.62972 928.21154 -0.02222 0.00000 0.00000 0.00000 - C -0.07515 1.33526 10.31807 -0.03541 0.02265 0.00485 549.78088 155.69246 -901.32810 0.00711 0.00000 0.00000 0.00000 - C 2.21524 2.32367 -0.40187 0.01847 0.00662 -0.00041 -191.54805 444.54960 112.05611 0.01104 0.00000 0.00000 0.00000 - C 5.05219 2.29956 -0.44322 0.04048 0.01740 -0.00174 -446.32405 468.39426 850.19409 0.00608 0.00000 0.00000 0.00000 - C 2.92608 3.56135 -0.45417 0.02269 -0.00901 0.00557 -4.16143 -1181.88853 -445.92311 -0.01297 0.00000 0.00000 0.00000 - C 4.36862 3.53262 -0.46798 -0.02348 0.00248 0.00737 -127.92272 841.88187 -89.81612 -0.00042 0.00000 0.00000 0.00000 - C 6.28429 2.62685 10.59804 0.01134 -0.04863 -0.02116 424.65126 53.32174 -409.93912 -0.00824 0.00000 0.00000 0.00000 - C 0.61725 2.57206 10.23845 -0.01403 0.01309 0.01652 -815.45986 -13.85990 -659.16035 -0.00218 0.00000 0.00000 0.00000 - C 6.98235 3.82418 10.46498 0.02832 0.00284 -0.01414 24.16660 -82.97029 302.95642 0.01171 0.00000 0.00000 0.00000 - C -0.10893 3.81787 10.24810 -0.00164 -0.01456 0.02005 371.77054 -414.91949 -311.93323 -0.02096 0.00000 0.00000 0.00000 -32 -time= 544.000 (fs) Energy= -186.54718 (Hartree) Temperature= 506.650 (Given Temp.= 651.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47173 -0.13327 -0.42221 0.03206 0.00977 0.01009 -400.70361 -350.72872 -438.34516 -0.00184 0.00000 0.00000 0.00000 - C 0.75125 -0.10288 -0.38918 0.07448 -0.00889 0.00284 -546.63423 -644.99838 144.06274 0.00246 0.00000 0.00000 0.00000 - C 7.23414 1.10753 -0.33652 -0.05184 0.00001 -0.01736 220.11055 529.46894 -1389.97152 -0.00791 0.00000 0.00000 0.00000 - C 0.09733 1.11807 -0.38055 0.01054 0.00694 0.00407 -281.24127 -985.75614 -642.70442 0.02255 0.00000 0.00000 0.00000 - C 2.01534 0.14979 10.25284 0.02766 -0.01582 0.00589 -342.04578 565.18124 999.65048 -0.00131 0.00000 0.00000 0.00000 - C 4.87093 0.12126 10.58963 0.01089 -0.00041 -0.01706 -654.36083 288.96511 -317.56421 -0.00079 0.00000 0.00000 0.00000 - C 2.74470 1.37874 10.30796 0.01966 -0.01768 0.02943 550.79218 152.08453 -953.09708 -0.01414 0.00000 0.00000 0.00000 - C 4.20757 1.36379 10.54853 -0.06029 -0.01751 -0.02302 1388.51680 -580.66552 -34.08612 -0.00347 0.00000 0.00000 0.00000 - C 6.51881 2.33824 -0.41304 -0.03119 -0.01847 0.00333 227.93180 -759.86054 355.19078 -0.00792 0.00000 0.00000 0.00000 - C 0.83741 2.32511 -0.39543 -0.04701 0.03717 0.00435 -1.99570 -204.68254 -1270.59692 -0.01190 0.00000 0.00000 0.00000 - C 7.18601 3.56771 -0.43608 0.01625 0.00382 0.00810 17.35270 1207.57047 914.33985 0.01316 0.00000 0.00000 0.00000 - C 0.09530 3.60547 -0.37649 -0.00466 -0.04834 -0.00949 -367.73965 -686.71549 602.31379 -0.00942 0.00000 0.00000 0.00000 - C 2.02795 2.58646 10.38390 0.00054 0.01092 -0.03433 254.78263 436.60262 14.02033 0.01303 0.00000 0.00000 0.00000 - C 4.86016 2.58223 10.52101 0.02996 0.01562 0.01705 -187.13553 -919.46576 -209.30503 0.01920 0.00000 0.00000 0.00000 - C 2.73244 3.82117 10.33207 0.00937 0.00921 0.01296 -18.69794 448.86117 970.98463 -0.00809 0.00000 0.00000 0.00000 - C 4.16904 3.80478 10.48506 -0.02716 0.01692 -0.00305 608.96970 -221.52839 468.20615 -0.00566 0.00000 0.00000 0.00000 - C 2.25796 -0.11531 -0.39175 -0.06503 -0.03247 -0.00326 -327.29144 375.43822 676.99037 -0.00484 0.00000 0.00000 0.00000 - C 5.07887 -0.17626 -0.39961 -0.01861 0.04497 -0.01334 -92.66614 -629.03618 -320.26724 0.00396 0.00000 0.00000 0.00000 - C 2.89701 1.08918 -0.36577 0.06506 0.02157 -0.01351 -10.49523 586.61544 190.95702 0.00562 0.00000 0.00000 0.00000 - C 4.37429 1.09712 -0.43861 -0.03477 -0.03277 0.01389 -857.89769 736.71213 123.23787 -0.01508 0.00000 0.00000 0.00000 - C 6.29419 0.13353 10.47496 -0.00491 0.00426 0.02024 739.91716 525.06394 1339.03441 0.01084 0.00000 0.00000 0.00000 - C 0.60489 0.11705 10.27145 0.00580 -0.00303 -0.00964 -311.96097 -779.65892 -659.08668 0.01753 0.00000 0.00000 0.00000 - C 7.01093 1.35302 10.49188 0.00185 0.02191 -0.00936 411.36138 676.50380 878.89252 -0.01928 0.00000 0.00000 0.00000 - C -0.07124 1.33770 10.30949 -0.03994 0.01571 0.00699 390.86256 244.01187 -857.85018 0.00666 0.00000 0.00000 0.00000 - C 2.21413 2.32827 -0.40080 0.01677 -0.00017 -0.00192 -111.18108 459.90684 107.46945 0.01568 0.00000 0.00000 0.00000 - C 5.04949 2.30483 -0.43501 0.04239 0.01354 -0.00358 -269.47300 527.08148 820.83558 0.00507 0.00000 0.00000 0.00000 - C 2.92696 3.54947 -0.45828 0.01826 0.01317 0.00789 88.49978 -1187.65184 -411.46992 -0.01362 0.00000 0.00000 0.00000 - C 4.36642 3.54092 -0.46855 -0.02283 -0.00987 0.00770 -220.40838 829.92709 -57.35682 0.00404 0.00000 0.00000 0.00000 - C 6.28889 2.62538 10.59319 0.00559 -0.04610 -0.01875 459.77559 -146.49079 -485.48752 -0.00689 0.00000 0.00000 0.00000 - C 0.60874 2.57246 10.23270 0.00197 0.01143 0.01687 -851.32717 39.90926 -574.42084 -0.00038 0.00000 0.00000 0.00000 - C 6.98374 3.82349 10.46735 0.02888 0.00651 -0.01444 139.06639 -69.19944 237.32402 0.01012 0.00000 0.00000 0.00000 - C -0.10538 3.81324 10.24588 -0.00949 -0.01199 0.02032 355.31642 -463.46550 -221.90034 -0.01735 0.00000 0.00000 0.00000 -32 -time= 545.000 (fs) Energy= -186.54622 (Hartree) Temperature= 477.683 (Given Temp.= 651.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46913 -0.13629 -0.42607 0.03144 0.01796 0.01061 -259.87479 -302.11594 -386.24242 -0.00171 0.00000 0.00000 0.00000 - C 0.74896 -0.10953 -0.38766 0.07554 -0.00842 0.00343 -228.95783 -665.26053 152.09734 0.00470 0.00000 0.00000 0.00000 - C 7.23417 1.11270 -0.35079 -0.05303 -0.01001 -0.01413 2.93251 516.36709 -1426.32137 -0.00469 0.00000 0.00000 0.00000 - C 0.09502 1.10874 -0.38666 0.01403 0.01529 0.00298 -231.24901 -932.90119 -610.08859 0.02122 0.00000 0.00000 0.00000 - C 2.01314 0.15466 10.26283 0.02960 -0.01861 0.00262 -220.63768 486.54572 998.88361 0.00019 0.00000 0.00000 0.00000 - C 4.86499 0.12407 10.58584 0.02817 -0.00991 -0.01375 -593.67962 280.13019 -379.33587 0.00168 0.00000 0.00000 0.00000 - C 2.75087 1.37950 10.29987 0.01509 -0.01422 0.03248 617.34791 76.10938 -809.23858 -0.01799 0.00000 0.00000 0.00000 - C 4.21865 1.35742 10.54726 -0.07433 -0.01154 -0.02470 1107.81840 -637.74366 -127.20535 0.00279 0.00000 0.00000 0.00000 - C 6.51976 2.33008 -0.40944 -0.03202 0.00042 0.00210 94.87132 -816.38636 359.98977 -0.00996 0.00000 0.00000 0.00000 - C 0.83547 2.32463 -0.40765 -0.04823 0.03079 0.00808 -193.92940 -47.83487 -1221.27370 -0.01553 0.00000 0.00000 0.00000 - C 7.18684 3.57964 -0.42683 0.01171 -0.01707 0.00624 83.23413 1193.16694 924.68774 0.01311 0.00000 0.00000 0.00000 - C 0.09153 3.59680 -0.37100 -0.00153 -0.04131 -0.01137 -377.66801 -867.01380 548.62152 -0.00727 0.00000 0.00000 0.00000 - C 2.03045 2.59117 10.38263 -0.00201 0.00668 -0.03512 250.61732 470.36741 -126.47368 0.00937 0.00000 0.00000 0.00000 - C 4.85956 2.57390 10.51967 0.03765 0.02477 0.01730 -60.19645 -832.81408 -134.48483 0.01675 0.00000 0.00000 0.00000 - C 2.73264 3.82592 10.34206 0.01096 0.00739 0.01198 19.98621 475.34200 999.78142 -0.00585 0.00000 0.00000 0.00000 - C 4.17387 3.80331 10.48950 -0.03205 0.01500 -0.00404 482.89636 -146.93127 444.13760 -0.00869 0.00000 0.00000 0.00000 - C 2.25211 -0.11297 -0.38528 -0.05682 -0.03633 -0.00580 -584.71922 233.53717 646.85713 -0.01164 0.00000 0.00000 0.00000 - C 5.07721 -0.18056 -0.40328 -0.02072 0.05644 -0.01246 -166.36713 -429.77040 -366.78570 0.00227 0.00000 0.00000 0.00000 - C 2.89957 1.09578 -0.36446 0.05553 0.01300 -0.01292 255.38609 660.11767 131.07144 0.00738 0.00000 0.00000 0.00000 - C 4.36450 1.10297 -0.43684 -0.02357 -0.03469 0.01347 -978.56744 584.60193 176.92069 -0.01572 0.00000 0.00000 0.00000 - C 6.30120 0.13882 10.48884 -0.01096 0.00025 0.01767 701.45295 529.40324 1388.42278 0.00561 0.00000 0.00000 0.00000 - C 0.60209 0.10933 10.26463 0.00888 0.00788 -0.00739 -280.53979 -772.63711 -682.07870 0.01432 0.00000 0.00000 0.00000 - C 7.01502 1.36051 10.50007 0.00288 0.01484 -0.01231 408.68205 749.17689 818.83918 -0.01547 0.00000 0.00000 0.00000 - C -0.06906 1.34072 10.30141 -0.04222 0.00805 0.00890 218.04301 302.11133 -807.98005 0.00592 0.00000 0.00000 0.00000 - C 2.21373 2.33274 -0.39983 0.01377 -0.00684 -0.00333 -39.98122 447.79950 96.98505 0.01942 0.00000 0.00000 0.00000 - C 5.04860 2.31052 -0.42715 0.04102 0.00834 -0.00530 -89.73844 569.26348 785.82730 0.00317 0.00000 0.00000 0.00000 - C 2.92857 3.53843 -0.46197 0.01296 0.03334 0.01008 160.81350 -1104.34916 -369.00191 -0.01304 0.00000 0.00000 0.00000 - C 4.36333 3.54861 -0.46880 -0.02020 -0.02087 0.00802 -308.18844 768.99857 -24.47088 0.00828 0.00000 0.00000 0.00000 - C 6.29360 2.62207 10.58769 0.00046 -0.04042 -0.01630 471.14261 -331.05830 -549.97397 -0.00526 0.00000 0.00000 0.00000 - C 0.60052 2.57331 10.22779 0.01716 0.00894 0.01688 -822.14172 85.58415 -491.25965 0.00149 0.00000 0.00000 0.00000 - C 6.98628 3.82308 10.46908 0.02740 0.00908 -0.01418 253.48735 -40.90035 172.48405 0.00787 0.00000 0.00000 0.00000 - C -0.10230 3.80823 10.24455 -0.01636 -0.00811 0.02026 307.72449 -500.90563 -133.39138 -0.01273 0.00000 0.00000 0.00000 -32 -time= 546.000 (fs) Energy= -186.54507 (Hartree) Temperature= 448.502 (Given Temp.= 651.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46788 -0.13850 -0.42941 0.02827 0.02513 0.01069 -125.37427 -221.74745 -333.94162 -0.00174 0.00000 0.00000 0.00000 - C 0.74981 -0.11638 -0.38603 0.07240 -0.00792 0.00394 85.00971 -684.23915 162.60506 0.00650 0.00000 0.00000 0.00000 - C 7.23203 1.11733 -0.36530 -0.05007 -0.01987 -0.01086 -213.86118 463.44760 -1450.95613 -0.00147 0.00000 0.00000 0.00000 - C 0.09334 1.10025 -0.39249 0.01563 0.02179 0.00185 -168.56409 -848.79607 -583.77712 0.01884 0.00000 0.00000 0.00000 - C 2.01219 0.15865 10.27269 0.02988 -0.02039 -0.00048 -94.60104 399.18923 986.43467 0.00156 0.00000 0.00000 0.00000 - C 4.86035 0.12640 10.58157 0.04247 -0.01899 -0.01031 -464.82378 233.11414 -426.71545 0.00423 0.00000 0.00000 0.00000 - C 2.75752 1.37966 10.29329 0.00937 -0.01040 0.03465 664.65224 16.23587 -657.73865 -0.02102 0.00000 0.00000 0.00000 - C 4.22643 1.35072 10.54500 -0.08379 -0.00360 -0.02568 778.32084 -670.11052 -225.20559 0.00870 0.00000 0.00000 0.00000 - C 6.51938 2.32212 -0.40584 -0.03257 0.01849 0.00103 -38.22571 -795.75330 360.20291 -0.01104 0.00000 0.00000 0.00000 - C 0.83160 2.32542 -0.41924 -0.04609 0.02288 0.01160 -386.54841 79.08437 -1159.91557 -0.01821 0.00000 0.00000 0.00000 - C 7.18813 3.59060 -0.41754 0.00741 -0.03597 0.00439 129.11910 1095.72412 928.74610 0.01273 0.00000 0.00000 0.00000 - C 0.08777 3.58665 -0.36611 0.00203 -0.03164 -0.01295 -375.19677 -1015.71619 489.44715 -0.00477 0.00000 0.00000 0.00000 - C 2.03282 2.59603 10.37996 -0.00365 0.00220 -0.03520 236.55736 486.71670 -267.07070 0.00529 0.00000 0.00000 0.00000 - C 4.86051 2.56678 10.51906 0.04172 0.03154 0.01711 95.02476 -712.30098 -60.66133 0.01345 0.00000 0.00000 0.00000 - C 2.73329 3.83086 10.35232 0.01172 0.00489 0.01069 64.29410 494.49798 1025.54730 -0.00316 0.00000 0.00000 0.00000 - C 4.17727 3.80249 10.49367 -0.03410 0.01242 -0.00466 340.67958 -82.22135 417.32675 -0.01128 0.00000 0.00000 0.00000 - C 2.24408 -0.11217 -0.37920 -0.04535 -0.03641 -0.00816 -803.36565 79.63952 608.13054 -0.01780 0.00000 0.00000 0.00000 - C 5.07474 -0.18245 -0.40737 -0.02139 0.06394 -0.01137 -247.19515 -189.14989 -409.19376 0.00034 0.00000 0.00000 0.00000 - C 2.90433 1.10276 -0.36371 0.04186 0.00303 -0.01207 476.36912 697.92465 75.21961 0.00854 0.00000 0.00000 0.00000 - C 4.35398 1.10726 -0.43457 -0.01019 -0.03357 0.01265 -1052.21441 429.26894 227.86019 -0.01515 0.00000 0.00000 0.00000 - C 6.30761 0.14400 10.50312 -0.01523 -0.00383 0.01456 640.38366 518.14385 1428.43038 0.00030 0.00000 0.00000 0.00000 - C 0.59971 0.10210 10.25766 0.01160 0.01820 -0.00508 -237.75259 -722.50952 -696.44522 0.01030 0.00000 0.00000 0.00000 - C 7.01913 1.36844 10.50756 0.00328 0.00638 -0.01487 410.95569 792.42527 749.54489 -0.01100 0.00000 0.00000 0.00000 - C -0.06865 1.34400 10.29388 -0.04201 0.00038 0.01050 40.44182 327.99893 -752.86934 0.00500 0.00000 0.00000 0.00000 - C 2.21390 2.33684 -0.39901 0.00982 -0.01286 -0.00467 17.19960 409.43515 81.11694 0.02191 0.00000 0.00000 0.00000 - C 5.04940 2.31642 -0.41969 0.03676 0.00238 -0.00688 79.95887 590.10614 745.94860 0.00062 0.00000 0.00000 0.00000 - C 2.93067 3.52900 -0.46516 0.00686 0.05007 0.01209 210.00762 -942.50282 -319.22924 -0.01134 0.00000 0.00000 0.00000 - C 4.35950 3.55527 -0.46871 -0.01556 -0.02949 0.00835 -383.61143 665.86996 8.86962 0.01201 0.00000 0.00000 0.00000 - C 6.29822 2.61719 10.58165 -0.00388 -0.03183 -0.01382 462.06264 -488.58950 -603.84296 -0.00335 0.00000 0.00000 0.00000 - C 0.59319 2.57451 10.22368 0.03060 0.00563 0.01661 -732.98077 120.11130 -410.89827 0.00324 0.00000 0.00000 0.00000 - C 6.98987 3.82305 10.47018 0.02400 0.01044 -0.01337 359.56459 -2.85401 110.52308 0.00514 0.00000 0.00000 0.00000 - C -0.09997 3.80300 10.24407 -0.02162 -0.00305 0.01988 233.71393 -522.44297 -47.49286 -0.00740 0.00000 0.00000 0.00000 -32 -time= 547.000 (fs) Energy= -186.54427 (Hartree) Temperature= 422.960 (Given Temp.= 650.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46781 -0.13965 -0.43225 0.02305 0.03069 0.01045 -7.09359 -114.22120 -283.13842 -0.00192 0.00000 0.00000 0.00000 - C 0.75360 -0.12340 -0.38428 0.06518 -0.00705 0.00425 379.34021 -702.04925 175.25022 0.00782 0.00000 0.00000 0.00000 - C 7.22789 1.12106 -0.37994 -0.04348 -0.02875 -0.00758 -414.15948 372.31185 -1464.52982 0.00151 0.00000 0.00000 0.00000 - C 0.09232 1.09284 -0.39813 0.01527 0.02619 0.00079 -101.04919 -741.60451 -563.78311 0.01551 0.00000 0.00000 0.00000 - C 2.01249 0.16172 10.28232 0.02859 -0.02114 -0.00340 29.59878 307.29608 963.45250 0.00272 0.00000 0.00000 0.00000 - C 4.85753 0.12790 10.57697 0.05282 -0.02643 -0.00689 -281.21548 150.47293 -459.83751 0.00662 0.00000 0.00000 0.00000 - C 2.76441 1.37939 10.28827 0.00286 -0.00656 0.03588 688.80440 -26.66550 -502.02126 -0.02297 0.00000 0.00000 0.00000 - C 4.23062 1.34401 10.54175 -0.08796 0.00545 -0.02593 418.96643 -670.57296 -325.48741 0.01375 0.00000 0.00000 0.00000 - C 6.51767 2.31509 -0.40228 -0.03259 0.03441 0.00013 -170.67965 -703.17662 356.73982 -0.01118 0.00000 0.00000 0.00000 - C 0.82593 2.32713 -0.43012 -0.04073 0.01376 0.01483 -566.88255 170.98925 -1087.79259 -0.01970 0.00000 0.00000 0.00000 - C 7.18970 3.59985 -0.40827 0.00334 -0.05158 0.00253 156.67750 925.24996 926.90582 0.01195 0.00000 0.00000 0.00000 - C 0.08418 3.57541 -0.36185 0.00557 -0.02000 -0.01419 -358.94006 -1123.49879 426.01976 -0.00197 0.00000 0.00000 0.00000 - C 2.03499 2.60089 10.37591 -0.00444 -0.00215 -0.03453 216.56678 485.35006 -405.38497 0.00106 0.00000 0.00000 0.00000 - C 4.86314 2.56110 10.51917 0.04184 0.03543 0.01649 263.62420 -568.11011 10.60420 0.00956 0.00000 0.00000 0.00000 - C 2.73439 3.83590 10.36279 0.01167 0.00174 0.00908 110.82715 503.96904 1047.40084 -0.00023 0.00000 0.00000 0.00000 - C 4.17921 3.80219 10.49757 -0.03326 0.00945 -0.00495 193.93477 -29.64409 389.36005 -0.01328 0.00000 0.00000 0.00000 - C 2.23436 -0.11288 -0.37358 -0.03119 -0.03360 -0.01034 -971.76897 -71.00583 561.80332 -0.02284 0.00000 0.00000 0.00000 - C 5.07144 -0.18168 -0.41184 -0.02085 0.06713 -0.01011 -329.46412 76.44977 -447.03022 -0.00181 0.00000 0.00000 0.00000 - C 2.91070 1.10972 -0.36346 0.02493 -0.00721 -0.01099 637.42510 695.46152 24.22648 0.00923 0.00000 0.00000 0.00000 - C 4.34326 1.11009 -0.43182 0.00486 -0.03020 0.01149 -1071.49881 282.79998 274.75096 -0.01344 0.00000 0.00000 0.00000 - C 6.31325 0.14892 10.51770 -0.01772 -0.00783 0.01091 564.42711 491.45427 1457.57695 -0.00484 0.00000 0.00000 0.00000 - C 0.59786 0.09578 10.25064 0.01378 0.02715 -0.00271 -185.27639 -632.69201 -702.41306 0.00573 0.00000 0.00000 0.00000 - C 7.02328 1.37645 10.51429 0.00299 -0.00307 -0.01695 415.61111 801.66422 672.72108 -0.00607 0.00000 0.00000 0.00000 - C -0.06998 1.34723 10.28695 -0.03931 -0.00648 0.01174 -132.29644 322.59604 -693.90892 0.00400 0.00000 0.00000 0.00000 - C 2.21447 2.34032 -0.39841 0.00542 -0.01759 -0.00596 56.99828 348.12863 60.27279 0.02289 0.00000 0.00000 0.00000 - C 5.05168 2.32230 -0.41267 0.03007 -0.00373 -0.00829 228.61948 587.27520 701.90846 -0.00225 0.00000 0.00000 0.00000 - C 2.93301 3.52183 -0.46779 0.00004 0.06245 0.01389 233.57996 -717.61301 -263.00493 -0.00880 0.00000 0.00000 0.00000 - C 4.35511 3.56058 -0.46828 -0.00916 -0.03490 0.00867 -439.12947 531.08164 42.81247 0.01501 0.00000 0.00000 0.00000 - C 6.30259 2.61110 10.57518 -0.00730 -0.02080 -0.01135 436.35085 -608.38440 -647.53742 -0.00120 0.00000 0.00000 0.00000 - C 0.58726 2.57592 10.22034 0.04160 0.00174 0.01600 -592.23985 140.57900 -334.23552 0.00468 0.00000 0.00000 0.00000 - C 6.99438 3.82345 10.47072 0.01890 0.01061 -0.01207 450.06860 39.91441 53.46294 0.00219 0.00000 0.00000 0.00000 - C -0.09856 3.79777 10.24442 -0.02483 0.00293 0.01918 140.27335 -523.80556 34.83652 -0.00171 0.00000 0.00000 0.00000 -32 -time= 548.000 (fs) Energy= -186.54414 (Hartree) Temperature= 403.762 (Given Temp.= 650.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46868 -0.13951 -0.43460 0.01649 0.03398 0.00991 87.42807 13.62070 -234.95518 -0.00223 0.00000 0.00000 0.00000 - C 0.75999 -0.13057 -0.38238 0.05405 -0.00560 0.00434 638.98492 -717.49414 189.29426 0.00864 0.00000 0.00000 0.00000 - C 7.22205 1.12353 -0.39462 -0.03419 -0.03579 -0.00429 -584.29308 247.46607 -1467.56105 0.00403 0.00000 0.00000 0.00000 - C 0.09196 1.08664 -0.40363 0.01321 0.02839 -0.00018 -36.59087 -620.18501 -549.77547 0.01136 0.00000 0.00000 0.00000 - C 2.01395 0.16387 10.29164 0.02604 -0.02088 -0.00610 146.12036 214.82245 931.08936 0.00357 0.00000 0.00000 0.00000 - C 4.85694 0.12830 10.57218 0.05868 -0.03118 -0.00356 -59.51439 39.37099 -479.26935 0.00859 0.00000 0.00000 0.00000 - C 2.77128 1.37886 10.28481 -0.00416 -0.00300 0.03622 687.34908 -53.01121 -345.48767 -0.02365 0.00000 0.00000 0.00000 - C 4.23113 1.33766 10.53749 -0.08636 0.01446 -0.02541 50.76567 -635.40926 -425.43828 0.01759 0.00000 0.00000 0.00000 - C 6.51467 2.30960 -0.39877 -0.03159 0.04706 -0.00058 -300.88390 -548.82659 350.44570 -0.01052 0.00000 0.00000 0.00000 - C 0.81870 2.32937 -0.44018 -0.03263 0.00375 0.01767 -722.79523 224.06735 -1006.24276 -0.01986 0.00000 0.00000 0.00000 - C 7.19137 3.60682 -0.39908 -0.00069 -0.06288 0.00073 167.37121 696.33104 919.49858 0.01069 0.00000 0.00000 0.00000 - C 0.08089 3.56357 -0.35825 0.00862 -0.00715 -0.01508 -329.25220 -1183.91138 359.73398 0.00106 0.00000 0.00000 0.00000 - C 2.03693 2.60556 10.37052 -0.00441 -0.00607 -0.03310 194.24147 467.26517 -539.02288 -0.00308 0.00000 0.00000 0.00000 - C 4.86744 2.55698 10.51995 0.03816 0.03634 0.01546 429.91799 -412.14091 77.91653 0.00537 0.00000 0.00000 0.00000 - C 2.73596 3.84092 10.37344 0.01077 -0.00192 0.00714 156.50648 501.44669 1064.50951 0.00273 0.00000 0.00000 0.00000 - C 4.17975 3.80229 10.50118 -0.02973 0.00635 -0.00488 54.03232 9.60059 361.63857 -0.01453 0.00000 0.00000 0.00000 - C 2.22355 -0.11496 -0.36850 -0.01493 -0.02888 -0.01224 -1080.87129 -207.22251 508.71400 -0.02632 0.00000 0.00000 0.00000 - C 5.06736 -0.17818 -0.41664 -0.01937 0.06596 -0.00870 -408.54397 349.87452 -479.88194 -0.00408 0.00000 0.00000 0.00000 - C 2.91798 1.11624 -0.36368 0.00601 -0.01660 -0.00972 727.32885 652.59864 -21.24036 0.00951 0.00000 0.00000 0.00000 - C 4.33295 1.11162 -0.42865 0.02077 -0.02538 0.01005 -1031.10103 153.69348 316.53899 -0.01080 0.00000 0.00000 0.00000 - C 6.31806 0.15341 10.53244 -0.01855 -0.01162 0.00680 481.05915 449.96545 1474.32431 -0.00955 0.00000 0.00000 0.00000 - C 0.59660 0.09068 10.24364 0.01527 0.03415 -0.00027 -125.31342 -509.41113 -700.06226 0.00087 0.00000 0.00000 0.00000 - C 7.02748 1.38419 10.52019 0.00198 -0.01309 -0.01848 419.91132 773.72757 590.42656 -0.00093 0.00000 0.00000 0.00000 - C -0.07288 1.35013 10.28062 -0.03413 -0.01202 0.01253 -290.71883 289.88042 -632.56648 0.00302 0.00000 0.00000 0.00000 - C 2.21525 2.34301 -0.39807 0.00108 -0.02061 -0.00722 78.08960 269.42055 34.70168 0.02229 0.00000 0.00000 0.00000 - C 5.05516 2.32790 -0.40613 0.02149 -0.00931 -0.00950 347.36995 560.75634 654.51638 -0.00504 0.00000 0.00000 0.00000 - C 2.93530 3.51735 -0.46980 -0.00726 0.06983 0.01545 229.28471 -448.16398 -201.08273 -0.00580 0.00000 0.00000 0.00000 - C 4.35042 3.56436 -0.46751 -0.00139 -0.03675 0.00897 -468.21082 378.00370 77.49080 0.01707 0.00000 0.00000 0.00000 - C 6.30657 2.60428 10.56836 -0.00980 -0.00818 -0.00890 398.12460 -681.92664 -681.62263 0.00107 0.00000 0.00000 0.00000 - C 0.58316 2.57737 10.21771 0.04964 -0.00245 0.01515 -410.55311 145.00572 -262.31691 0.00562 0.00000 0.00000 0.00000 - C 6.99956 3.82428 10.47075 0.01245 0.00972 -0.01036 518.83505 82.58311 3.00115 -0.00068 0.00000 0.00000 0.00000 - C -0.09821 3.79275 10.24555 -0.02557 0.00938 0.01815 35.92135 -501.79779 112.68562 0.00397 0.00000 0.00000 0.00000 -32 -time= 549.000 (fs) Energy= -186.54472 (Hartree) Temperature= 391.878 (Given Temp.= 650.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47022 -0.13798 -0.43650 0.00933 0.03446 0.00917 153.57555 152.70155 -190.36596 -0.00254 0.00000 0.00000 0.00000 - C 0.76849 -0.13785 -0.38035 0.03932 -0.00339 0.00414 849.84296 -728.39300 203.89557 0.00904 0.00000 0.00000 0.00000 - C 7.21490 1.12450 -0.40922 -0.02339 -0.04004 -0.00092 -714.63496 96.55450 -1460.44026 0.00596 0.00000 0.00000 0.00000 - C 0.09214 1.08170 -0.40904 0.00988 0.02839 -0.00109 18.19490 -493.36765 -541.27605 0.00656 0.00000 0.00000 0.00000 - C 2.01645 0.16513 10.30054 0.02244 -0.01969 -0.00858 250.41523 125.58331 890.40689 0.00405 0.00000 0.00000 0.00000 - C 4.85876 0.12740 10.56732 0.05966 -0.03243 -0.00044 182.05689 -89.10874 -485.78885 0.00988 0.00000 0.00000 0.00000 - C 2.77787 1.37822 10.28290 -0.01153 0.00016 0.03568 658.73780 -64.40543 -191.19651 -0.02296 0.00000 0.00000 0.00000 - C 4.22809 1.33200 10.53227 -0.07889 0.02209 -0.02403 -304.13382 -565.43783 -522.43592 0.02003 0.00000 0.00000 0.00000 - C 6.51041 2.30614 -0.39535 -0.02892 0.05557 -0.00119 -425.30996 -346.65084 342.17152 -0.00924 0.00000 0.00000 0.00000 - C 0.81026 2.33173 -0.44935 -0.02241 -0.00675 0.02002 -844.40864 235.66484 -916.88086 -0.01865 0.00000 0.00000 0.00000 - C 7.19299 3.61109 -0.39001 -0.00486 -0.06937 -0.00108 161.75286 426.81151 907.02270 0.00885 0.00000 0.00000 0.00000 - C 0.07801 3.55164 -0.35533 0.01079 0.00620 -0.01560 -288.38124 -1193.29789 291.84606 0.00420 0.00000 0.00000 0.00000 - C 2.03866 2.60991 10.36386 -0.00377 -0.00937 -0.03090 172.88338 434.51832 -665.65084 -0.00690 0.00000 0.00000 0.00000 - C 4.87323 2.55441 10.52135 0.03106 0.03455 0.01403 579.15066 -256.21952 139.99792 0.00118 0.00000 0.00000 0.00000 - C 2.73794 3.84577 10.38420 0.00910 -0.00596 0.00484 198.03498 485.13971 1075.86832 0.00555 0.00000 0.00000 0.00000 - C 4.17907 3.80265 10.50454 -0.02375 0.00334 -0.00459 -68.75641 35.47144 335.55169 -0.01497 0.00000 0.00000 0.00000 - C 2.21231 -0.11818 -0.36400 0.00283 -0.02302 -0.01385 -1123.88735 -322.13031 449.98241 -0.02787 0.00000 0.00000 0.00000 - C 5.06255 -0.17204 -0.42172 -0.01698 0.06058 -0.00711 -481.07901 614.40386 -507.48734 -0.00634 0.00000 0.00000 0.00000 - C 2.92537 1.12198 -0.36428 -0.01341 -0.02434 -0.00838 739.72444 573.56181 -60.75027 0.00940 0.00000 0.00000 0.00000 - C 4.32367 1.11210 -0.42513 0.03629 -0.01973 0.00841 -928.57664 47.06547 352.43437 -0.00748 0.00000 0.00000 0.00000 - C 6.32203 0.15736 10.54722 -0.01794 -0.01505 0.00235 396.93790 394.75709 1477.38693 -0.01362 0.00000 0.00000 0.00000 - C 0.59600 0.08707 10.23674 0.01597 0.03882 0.00224 -60.60393 -360.85006 -689.38329 -0.00400 0.00000 0.00000 0.00000 - C 7.03169 1.39126 10.52524 0.00017 -0.02300 -0.01942 420.98252 707.04667 504.71563 0.00418 0.00000 0.00000 0.00000 - C -0.07714 1.35248 10.27491 -0.02668 -0.01587 0.01295 -425.75087 235.73602 -570.54486 0.00218 0.00000 0.00000 0.00000 - C 2.21606 2.34482 -0.39802 -0.00270 -0.02168 -0.00844 81.22375 180.39725 4.52199 0.02021 0.00000 0.00000 0.00000 - C 5.05945 2.33304 -0.40008 0.01159 -0.01385 -0.01045 429.62598 513.13610 604.54506 -0.00737 0.00000 0.00000 0.00000 - C 2.93725 3.51580 -0.47115 -0.01468 0.07200 0.01680 195.67508 -154.33351 -134.37137 -0.00276 0.00000 0.00000 0.00000 - C 4.34576 3.56657 -0.46638 0.00703 -0.03509 0.00920 -466.04175 220.96738 112.96419 0.01803 0.00000 0.00000 0.00000 - C 6.31008 2.59724 10.56129 -0.01135 0.00507 -0.00650 351.24064 -703.97836 -706.63325 0.00330 0.00000 0.00000 0.00000 - C 0.58116 2.57869 10.21576 0.05429 -0.00647 0.01409 -200.12265 132.52742 -195.78388 0.00597 0.00000 0.00000 0.00000 - C 7.00517 3.82549 10.47035 0.00510 0.00804 -0.00831 561.15295 121.03621 -39.52055 -0.00317 0.00000 0.00000 0.00000 - C -0.09890 3.78820 10.24740 -0.02358 0.01579 0.01680 -69.52125 -454.90731 185.19882 0.00931 0.00000 0.00000 0.00000 -32 -time= 550.000 (fs) Energy= -186.54578 (Hartree) Temperature= 386.324 (Given Temp.= 649.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47212 -0.13506 -0.43800 0.00221 0.03188 0.00832 189.67222 291.97105 -149.95489 -0.00278 0.00000 0.00000 0.00000 - C 0.77848 -0.14517 -0.37817 0.02155 -0.00049 0.00364 999.01229 -731.81242 217.98875 0.00910 0.00000 0.00000 0.00000 - C 7.20690 1.12380 -0.42365 -0.01220 -0.04064 0.00247 -800.34873 -69.16869 -1443.19501 0.00724 0.00000 0.00000 0.00000 - C 0.09273 1.07801 -0.41442 0.00577 0.02642 -0.00187 58.48264 -369.72869 -537.96336 0.00140 0.00000 0.00000 0.00000 - C 2.01984 0.16556 10.30896 0.01800 -0.01771 -0.01079 338.91405 42.94679 842.38338 0.00410 0.00000 0.00000 0.00000 - C 4.86300 0.12520 10.56252 0.05575 -0.02997 0.00243 424.34326 -220.92494 -480.57154 0.01034 0.00000 0.00000 0.00000 - C 2.78389 1.37759 10.28248 -0.01911 0.00274 0.03423 601.93652 -62.79976 -41.97843 -0.02091 0.00000 0.00000 0.00000 - C 4.22185 1.32733 10.52613 -0.06571 0.02744 -0.02178 -623.60189 -466.63402 -613.53720 0.02108 0.00000 0.00000 0.00000 - C 6.50503 2.30500 -0.39203 -0.02426 0.05937 -0.00182 -537.91558 -113.55229 332.36274 -0.00756 0.00000 0.00000 0.00000 - C 0.80102 2.33377 -0.45757 -0.01081 -0.01717 0.02184 -924.25464 204.58141 -821.47621 -0.01620 0.00000 0.00000 0.00000 - C 7.19438 3.61244 -0.38111 -0.00923 -0.07090 -0.00288 139.46872 135.93581 889.57199 0.00644 0.00000 0.00000 0.00000 - C 0.07561 3.54013 -0.35309 0.01187 0.01924 -0.01567 -239.93161 -1150.69158 223.65056 0.00725 0.00000 0.00000 0.00000 - C 2.04021 2.61380 10.35603 -0.00264 -0.01197 -0.02796 154.91768 389.81969 -782.90047 -0.01025 0.00000 0.00000 0.00000 - C 4.88022 2.55331 10.52330 0.02109 0.03066 0.01222 698.30482 -110.72580 195.59327 -0.00275 0.00000 0.00000 0.00000 - C 2.74026 3.85031 10.39500 0.00679 -0.01018 0.00221 232.54452 453.69992 1080.26689 0.00806 0.00000 0.00000 0.00000 - C 4.17741 3.80313 10.50766 -0.01578 0.00065 -0.00404 -165.25855 48.69269 311.91614 -0.01461 0.00000 0.00000 0.00000 - C 2.20135 -0.12230 -0.36013 0.02137 -0.01665 -0.01513 -1096.11528 -411.99706 386.69551 -0.02731 0.00000 0.00000 0.00000 - C 5.05711 -0.16350 -0.42701 -0.01372 0.05153 -0.00529 -543.86422 854.22833 -529.33762 -0.00839 0.00000 0.00000 0.00000 - C 2.93211 1.12663 -0.36523 -0.03156 -0.02998 -0.00703 674.03254 465.42479 -94.23734 0.00883 0.00000 0.00000 0.00000 - C 4.31601 1.11175 -0.42131 0.04987 -0.01365 0.00663 -766.23435 -34.61138 381.92318 -0.00380 0.00000 0.00000 0.00000 - C 6.32521 0.16064 10.56187 -0.01615 -0.01800 -0.00224 317.57143 327.30735 1465.79441 -0.01690 0.00000 0.00000 0.00000 - C 0.59606 0.08511 10.23004 0.01585 0.04103 0.00479 5.82893 -196.31281 -670.25579 -0.00863 0.00000 0.00000 0.00000 - C 7.03585 1.39728 10.52942 -0.00248 -0.03208 -0.01981 415.62482 602.45122 417.75088 0.00898 0.00000 0.00000 0.00000 - C -0.08243 1.35416 10.26982 -0.01723 -0.01795 0.01295 -529.12675 167.21913 -509.16807 0.00158 0.00000 0.00000 0.00000 - C 2.21675 2.34571 -0.39832 -0.00573 -0.02084 -0.00955 68.95896 88.80364 -30.18597 0.01693 0.00000 0.00000 0.00000 - C 5.06416 2.33752 -0.39455 0.00099 -0.01702 -0.01117 471.03333 448.90390 552.95129 -0.00893 0.00000 0.00000 0.00000 - C 2.93858 3.51724 -0.47178 -0.02153 0.06919 0.01792 132.60451 143.44776 -63.44296 -0.00003 0.00000 0.00000 0.00000 - C 4.34146 3.56731 -0.46488 0.01511 -0.03032 0.00934 -430.48827 73.73840 149.12808 0.01780 0.00000 0.00000 0.00000 - C 6.31308 2.59051 10.55406 -0.01193 0.01783 -0.00412 299.58752 -673.02789 -723.12480 0.00531 0.00000 0.00000 0.00000 - C 0.58141 2.57974 10.21441 0.05537 -0.00980 0.01288 25.61100 104.05611 -135.11427 0.00566 0.00000 0.00000 0.00000 - C 7.01091 3.82701 10.46962 -0.00273 0.00581 -0.00602 574.00345 152.31779 -73.04122 -0.00502 0.00000 0.00000 0.00000 - C -0.10055 3.78436 10.24992 -0.01884 0.02151 0.01514 -165.31332 -383.55845 251.50807 0.01397 0.00000 0.00000 0.00000 -32 -time= 551.000 (fs) Energy= -186.54686 (Hartree) Temperature= 384.541 (Given Temp.= 649.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47408 -0.13087 -0.43914 -0.00448 0.02619 0.00743 196.49663 419.51644 -113.95159 -0.00284 0.00000 0.00000 0.00000 - C 0.78924 -0.15242 -0.37586 0.00169 0.00298 0.00284 1075.69937 -725.13997 230.39228 0.00887 0.00000 0.00000 0.00000 - C 7.19849 1.12145 -0.43781 -0.00152 -0.03727 0.00591 -840.95682 -235.39167 -1415.85875 0.00787 0.00000 0.00000 0.00000 - C 0.09354 1.07544 -0.41981 0.00132 0.02270 -0.00245 81.48939 -256.73077 -539.22540 -0.00382 0.00000 0.00000 0.00000 - C 2.02393 0.16525 10.31684 0.01304 -0.01511 -0.01269 408.88794 -30.33789 788.02749 0.00370 0.00000 0.00000 0.00000 - C 4.86949 0.12178 10.55787 0.04734 -0.02418 0.00493 648.44104 -341.46150 -464.86042 0.00994 0.00000 0.00000 0.00000 - C 2.78905 1.37708 10.28347 -0.02676 0.00468 0.03197 516.22699 -50.79085 99.23731 -0.01765 0.00000 0.00000 0.00000 - C 4.21299 1.32385 10.51918 -0.04759 0.03007 -0.01873 -886.25714 -348.31572 -695.75029 0.02090 0.00000 0.00000 0.00000 - C 6.49872 2.30632 -0.38882 -0.01745 0.05822 -0.00256 -631.22219 131.82332 320.96255 -0.00564 0.00000 0.00000 0.00000 - C 0.79144 2.33509 -0.46479 0.00136 -0.02674 0.02310 -957.67489 131.59834 -721.91653 -0.01272 0.00000 0.00000 0.00000 - C 7.19538 3.61087 -0.37244 -0.01362 -0.06763 -0.00469 99.89148 -157.06699 867.18795 0.00352 0.00000 0.00000 0.00000 - C 0.07373 3.52955 -0.35153 0.01182 0.03118 -0.01535 -188.29279 -1057.92391 156.59761 0.00998 0.00000 0.00000 0.00000 - C 2.04163 2.61716 10.34715 -0.00121 -0.01378 -0.02434 142.21822 335.98120 -888.46516 -0.01298 0.00000 0.00000 0.00000 - C 4.88798 2.55347 10.52574 0.00912 0.02542 0.01009 776.70777 16.59691 243.52313 -0.00617 0.00000 0.00000 0.00000 - C 2.74284 3.85437 10.40576 0.00402 -0.01437 -0.00073 257.69909 406.45946 1076.51209 0.01011 0.00000 0.00000 0.00000 - C 4.17513 3.80364 10.51057 -0.00638 -0.00160 -0.00328 -228.14011 50.78707 291.64467 -0.01350 0.00000 0.00000 0.00000 - C 2.19140 -0.12705 -0.35693 0.03966 -0.00999 -0.01602 -995.23770 -475.51517 319.92933 -0.02467 0.00000 0.00000 0.00000 - C 5.05117 -0.15294 -0.43246 -0.00941 0.03942 -0.00331 -593.76389 1055.86119 -544.77808 -0.00998 0.00000 0.00000 0.00000 - C 2.93748 1.13000 -0.36645 -0.04665 -0.03346 -0.00578 536.33328 336.68868 -121.97531 0.00765 0.00000 0.00000 0.00000 - C 4.31048 1.11085 -0.41726 0.05984 -0.00734 0.00482 -552.17053 -90.30677 404.64354 -0.00007 0.00000 0.00000 0.00000 - C 6.32768 0.16313 10.57627 -0.01341 -0.02037 -0.00682 247.44514 249.42285 1439.17670 -0.01927 0.00000 0.00000 0.00000 - C 0.59676 0.08486 10.22361 0.01496 0.04081 0.00742 70.89321 -25.35135 -642.59507 -0.01279 0.00000 0.00000 0.00000 - C 7.03985 1.40192 10.53273 -0.00596 -0.03946 -0.01968 400.49619 463.46112 331.39028 0.01318 0.00000 0.00000 0.00000 - C -0.08837 1.35507 10.26532 -0.00631 -0.01835 0.01256 -593.65797 91.47617 -449.87351 0.00132 0.00000 0.00000 0.00000 - C 2.21720 2.34573 -0.39901 -0.00797 -0.01839 -0.01048 44.60338 2.08945 -69.04897 0.01287 0.00000 0.00000 0.00000 - C 5.06886 2.34126 -0.38955 -0.00975 -0.01875 -0.01161 469.48905 373.62489 500.48030 -0.00953 0.00000 0.00000 0.00000 - C 2.93901 3.52150 -0.47167 -0.02693 0.06192 0.01873 42.53959 426.13163 10.98525 0.00214 0.00000 0.00000 0.00000 - C 4.33783 3.56679 -0.46303 0.02186 -0.02307 0.00932 -363.28139 -51.74778 185.77330 0.01634 0.00000 0.00000 0.00000 - C 6.31555 2.58460 10.54675 -0.01140 0.02898 -0.00188 247.01897 -591.76238 -731.45667 0.00690 0.00000 0.00000 0.00000 - C 0.58394 2.58036 10.21360 0.05288 -0.01198 0.01158 252.87605 62.54735 -80.56571 0.00473 0.00000 0.00000 0.00000 - C 7.01647 3.82875 10.46865 -0.01049 0.00328 -0.00358 555.98020 174.38470 -96.89239 -0.00610 0.00000 0.00000 0.00000 - C -0.10296 3.78146 10.25302 -0.01161 0.02605 0.01316 -240.77757 -290.60805 310.75005 0.01768 0.00000 0.00000 0.00000 -32 -time= 552.000 (fs) Energy= -186.54746 (Hartree) Temperature= 383.221 (Given Temp.= 649.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47584 -0.12564 -0.43996 -0.01049 0.01778 0.00661 176.24151 523.37491 -82.27862 -0.00267 0.00000 0.00000 0.00000 - C 0.79996 -0.15948 -0.37346 -0.01885 0.00679 0.00176 1072.57163 -706.08230 239.94980 0.00834 0.00000 0.00000 0.00000 - C 7.19009 1.11758 -0.45159 0.00808 -0.03000 0.00930 -839.34808 -386.57450 -1378.26262 0.00793 0.00000 0.00000 0.00000 - C 0.09440 1.07383 -0.42526 -0.00310 0.01755 -0.00283 86.14143 -160.92929 -544.24569 -0.00871 0.00000 0.00000 0.00000 - C 2.02852 0.16433 10.32413 0.00775 -0.01207 -0.01424 458.73350 -92.22951 728.44365 0.00290 0.00000 0.00000 0.00000 - C 4.87786 0.11740 10.55347 0.03523 -0.01603 0.00700 837.18442 -437.78704 -440.19333 0.00881 0.00000 0.00000 0.00000 - C 2.79306 1.37677 10.28577 -0.03425 0.00595 0.02898 401.25757 -31.07369 229.87809 -0.01345 0.00000 0.00000 0.00000 - C 4.20225 1.32164 10.51151 -0.02581 0.03014 -0.01496 -1073.81399 -221.32679 -766.30590 0.01970 0.00000 0.00000 0.00000 - C 6.49175 2.31002 -0.38574 -0.00888 0.05244 -0.00348 -697.10924 370.18446 307.41722 -0.00360 0.00000 0.00000 0.00000 - C 0.78201 2.33529 -0.47099 0.01327 -0.03462 0.02381 -943.10849 20.31615 -620.07438 -0.00855 0.00000 0.00000 0.00000 - C 7.19581 3.60653 -0.36404 -0.01768 -0.06006 -0.00657 42.92096 -433.91412 839.78645 0.00029 0.00000 0.00000 0.00000 - C 0.07235 3.52036 -0.35061 0.01078 0.04116 -0.01474 -137.90550 -919.71749 91.97299 0.01213 0.00000 0.00000 0.00000 - C 2.04299 2.61993 10.33734 0.00044 -0.01486 -0.02011 135.88948 276.13409 -980.30940 -0.01500 0.00000 0.00000 0.00000 - C 4.89605 2.55468 10.52856 -0.00389 0.01951 0.00764 806.96925 121.03667 282.75934 -0.00889 0.00000 0.00000 0.00000 - C 2.74556 3.85781 10.41640 0.00100 -0.01826 -0.00393 271.82183 343.49841 1063.43813 0.01159 0.00000 0.00000 0.00000 - C 4.17261 3.80408 10.51333 0.00374 -0.00330 -0.00243 -252.25316 43.71870 275.40996 -0.01179 0.00000 0.00000 0.00000 - C 2.18317 -0.13217 -0.35442 0.05632 -0.00319 -0.01651 -822.70057 -512.18490 251.01045 -0.02015 0.00000 0.00000 0.00000 - C 5.04490 -0.14086 -0.43799 -0.00401 0.02503 -0.00111 -626.94096 1208.17465 -553.26554 -0.01088 0.00000 0.00000 0.00000 - C 2.94087 1.13196 -0.36789 -0.05702 -0.03490 -0.00471 339.34297 195.82416 -144.59211 0.00574 0.00000 0.00000 0.00000 - C 4.30748 1.10965 -0.41306 0.06463 -0.00083 0.00303 -300.76234 -119.67101 420.69611 0.00342 0.00000 0.00000 0.00000 - C 6.32958 0.16476 10.59024 -0.00998 -0.02205 -0.01129 189.94278 163.24562 1397.65278 -0.02066 0.00000 0.00000 0.00000 - C 0.59808 0.08628 10.21755 0.01348 0.03833 0.01001 131.81342 142.80692 -606.04446 -0.01624 0.00000 0.00000 0.00000 - C 7.04357 1.40489 10.53521 -0.01016 -0.04451 -0.01907 372.20398 296.72384 247.33337 0.01650 0.00000 0.00000 0.00000 - C -0.09451 1.35522 10.26138 0.00541 -0.01726 0.01193 -614.07703 15.11054 -393.95331 0.00144 0.00000 0.00000 0.00000 - C 2.21731 2.34499 -0.40013 -0.00957 -0.01479 -0.01117 11.39748 -73.59596 -111.50394 0.00851 0.00000 0.00000 0.00000 - C 5.07311 2.34419 -0.38507 -0.02004 -0.01906 -0.01180 424.96441 292.95795 448.03545 -0.00915 0.00000 0.00000 0.00000 - C 2.93832 3.52827 -0.47079 -0.03000 0.05089 0.01923 -68.68836 676.95352 87.98872 0.00367 0.00000 0.00000 0.00000 - C 4.33513 3.56533 -0.46080 0.02629 -0.01422 0.00913 -269.93283 -146.20721 222.41079 0.01371 0.00000 0.00000 0.00000 - C 6.31752 2.57993 10.53943 -0.00983 0.03752 0.00027 197.78274 -466.96642 -732.31648 0.00791 0.00000 0.00000 0.00000 - C 0.58862 2.58049 10.21328 0.04711 -0.01274 0.01021 468.12367 12.67384 -32.15387 0.00328 0.00000 0.00000 0.00000 - C 7.02155 3.83062 10.46755 -0.01764 0.00059 -0.00106 507.62069 186.22600 -110.70230 -0.00631 0.00000 0.00000 0.00000 - C -0.10582 3.77965 10.25664 -0.00240 0.02903 0.01092 -286.28315 -180.70020 362.01863 0.02022 0.00000 0.00000 0.00000 -32 -time= 553.000 (fs) Energy= -186.54722 (Hartree) Temperature= 379.422 (Given Temp.= 648.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47716 -0.11970 -0.44051 -0.01572 0.00728 0.00590 131.82837 593.06837 -54.45036 -0.00231 0.00000 0.00000 0.00000 - C 0.80984 -0.16622 -0.37101 -0.03821 0.01071 0.00048 987.60470 -673.27825 245.58474 0.00745 0.00000 0.00000 0.00000 - C 7.18209 1.11251 -0.46490 0.01635 -0.01951 0.01267 -800.32114 -507.53180 -1330.49694 0.00749 0.00000 0.00000 0.00000 - C 0.09513 1.07295 -0.43078 -0.00717 0.01130 -0.00296 72.80252 -87.52085 -552.17337 -0.01287 0.00000 0.00000 0.00000 - C 2.03339 0.16292 10.33078 0.00242 -0.00887 -0.01546 487.55929 -141.31790 664.80353 0.00179 0.00000 0.00000 0.00000 - C 4.88762 0.11239 10.54938 0.02051 -0.00663 0.00864 976.65875 -500.83712 -408.32618 0.00719 0.00000 0.00000 0.00000 - C 2.79563 1.37671 10.28925 -0.04105 0.00656 0.02540 257.39913 -6.34972 347.73920 -0.00866 0.00000 0.00000 0.00000 - C 4.19052 1.32068 10.50329 -0.00211 0.02820 -0.01059 -1172.84180 -95.64046 -822.67910 0.01766 0.00000 0.00000 0.00000 - C 6.48446 2.31586 -0.38283 0.00064 0.04260 -0.00466 -728.94784 583.73142 291.00892 -0.00150 0.00000 0.00000 0.00000 - C 0.77319 2.33407 -0.47617 0.02410 -0.03991 0.02409 -881.99643 -122.48814 -517.72365 -0.00407 0.00000 0.00000 0.00000 - C 7.19551 3.59975 -0.35597 -0.02095 -0.04888 -0.00847 -30.21402 -678.42015 807.00882 -0.00296 0.00000 0.00000 0.00000 - C 0.07142 3.51292 -0.35030 0.00909 0.04840 -0.01387 -92.54561 -743.82632 30.61964 0.01351 0.00000 0.00000 0.00000 - C 2.04436 2.62206 10.32678 0.00222 -0.01526 -0.01533 136.79854 213.04152 -1056.45719 -0.01624 0.00000 0.00000 0.00000 - C 4.90391 2.55669 10.53169 -0.01689 0.01354 0.00502 785.43461 200.60857 312.32243 -0.01078 0.00000 0.00000 0.00000 - C 2.74830 3.86046 10.42680 -0.00190 -0.02158 -0.00730 274.07757 265.90666 1039.99062 0.01236 0.00000 0.00000 0.00000 - C 4.17026 3.80438 10.51596 0.01378 -0.00438 -0.00148 -235.11081 29.80685 263.54663 -0.00964 0.00000 0.00000 0.00000 - C 2.17732 -0.13739 -0.35261 0.06962 0.00386 -0.01662 -585.02183 -521.81462 181.27150 -0.01423 0.00000 0.00000 0.00000 - C 5.03851 -0.12783 -0.44353 0.00246 0.00906 0.00120 -639.19765 1303.05562 -554.02305 -0.01093 0.00000 0.00000 0.00000 - C 2.94189 1.13246 -0.36952 -0.06154 -0.03455 -0.00386 102.07376 50.69787 -162.99336 0.00305 0.00000 0.00000 0.00000 - C 4.30715 1.10843 -0.40875 0.06328 0.00594 0.00134 -32.38120 -122.26013 430.32022 0.00639 0.00000 0.00000 0.00000 - C 6.33106 0.16548 10.60366 -0.00616 -0.02298 -0.01555 147.52142 71.29129 1341.63573 -0.02104 0.00000 0.00000 0.00000 - C 0.59995 0.08928 10.21195 0.01158 0.03395 0.01264 186.47029 299.77067 -560.63018 -0.01881 0.00000 0.00000 0.00000 - C 7.04685 1.40600 10.53688 -0.01478 -0.04670 -0.01820 327.80647 111.28577 167.10690 0.01872 0.00000 0.00000 0.00000 - C -0.10039 1.35466 10.25796 0.01713 -0.01495 0.01111 -587.58567 -56.11338 -342.07886 0.00195 0.00000 0.00000 0.00000 - C 2.21703 2.34365 -0.40169 -0.01074 -0.01061 -0.01156 -28.09885 -134.03081 -156.75277 0.00426 0.00000 0.00000 0.00000 - C 5.07650 2.34631 -0.38110 -0.02922 -0.01811 -0.01170 339.50186 212.42899 396.39642 -0.00792 0.00000 0.00000 0.00000 - C 2.93640 3.53709 -0.46913 -0.03001 0.03689 0.01936 -191.80670 882.04510 166.65651 0.00461 0.00000 0.00000 0.00000 - C 4.33353 3.56329 -0.45822 0.02779 -0.00451 0.00870 -159.75408 -203.78437 258.52597 0.01003 0.00000 0.00000 0.00000 - C 6.31908 2.57683 10.53216 -0.00736 0.04285 0.00233 155.94127 -309.17447 -726.18415 0.00828 0.00000 0.00000 0.00000 - C 0.59521 2.58009 10.21338 0.03844 -0.01196 0.00883 659.06238 -39.92063 10.13615 0.00150 0.00000 0.00000 0.00000 - C 7.02587 3.83249 10.46641 -0.02357 -0.00206 0.00137 431.49253 187.40770 -114.27866 -0.00571 0.00000 0.00000 0.00000 - C -0.10877 3.77905 10.26069 0.00797 0.03027 0.00853 -294.20984 -59.83728 404.57389 0.02143 0.00000 0.00000 0.00000 -32 -time= 554.000 (fs) Energy= -186.54603 (Hartree) Temperature= 371.511 (Given Temp.= 648.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47782 -0.11350 -0.44080 -0.02013 -0.00441 0.00529 66.41227 620.57563 -29.89097 -0.00179 0.00000 0.00000 0.00000 - C 0.81809 -0.17248 -0.36854 -0.05437 0.01453 -0.00095 825.75254 -626.21217 246.53963 0.00604 0.00000 0.00000 0.00000 - C 7.17480 1.10665 -0.47762 0.02315 -0.00692 0.01594 -729.47672 -585.88119 -1272.57019 0.00662 0.00000 0.00000 0.00000 - C 0.09556 1.07255 -0.43640 -0.01074 0.00439 -0.00285 42.91764 -40.50423 -562.05826 -0.01596 0.00000 0.00000 0.00000 - C 2.03835 0.16114 10.33676 -0.00278 -0.00570 -0.01632 495.48350 -177.30673 598.18577 0.00055 0.00000 0.00000 0.00000 - C 4.89820 0.10713 10.54567 0.00446 0.00287 0.00989 1057.14742 -526.07618 -370.95256 0.00536 0.00000 0.00000 0.00000 - C 2.79650 1.37692 10.29376 -0.04638 0.00649 0.02150 86.96296 20.74105 451.06938 -0.00369 0.00000 0.00000 0.00000 - C 4.17876 1.32089 10.49466 0.02146 0.02493 -0.00597 -1176.57255 21.09769 -862.90461 0.01496 0.00000 0.00000 0.00000 - C 6.47723 2.32343 -0.38013 0.00999 0.02962 -0.00608 -723.20283 757.01161 270.55753 0.00063 0.00000 0.00000 0.00000 - C 0.76540 2.33120 -0.48033 0.03310 -0.04180 0.02400 -778.83719 -286.62982 -416.13897 0.00038 0.00000 0.00000 0.00000 - C 7.19434 3.59098 -0.34829 -0.02283 -0.03489 -0.01042 -116.51196 -877.22480 768.65160 -0.00591 0.00000 0.00000 0.00000 - C 0.07087 3.50751 -0.35057 0.00709 0.05220 -0.01291 -54.63353 -540.97100 -26.74953 0.01400 0.00000 0.00000 0.00000 - C 2.04581 2.62355 10.31563 0.00403 -0.01503 -0.01013 145.37336 149.16948 -1115.21039 -0.01664 0.00000 0.00000 0.00000 - C 4.91103 2.55925 10.53500 -0.02884 0.00797 0.00223 712.40950 255.64671 331.71592 -0.01179 0.00000 0.00000 0.00000 - C 2.75095 3.86222 10.43685 -0.00441 -0.02415 -0.01074 265.09336 175.73410 1005.47826 0.01232 0.00000 0.00000 0.00000 - C 4.16849 3.80449 10.51853 0.02285 -0.00482 -0.00052 -177.24510 11.59466 256.32326 -0.00724 0.00000 0.00000 0.00000 - C 2.17437 -0.14243 -0.35149 0.07758 0.01121 -0.01635 -295.32068 -503.65242 111.91293 -0.00745 0.00000 0.00000 0.00000 - C 5.03225 -0.11448 -0.44900 0.00990 -0.00769 0.00356 -626.33889 1334.90412 -546.73348 -0.01006 0.00000 0.00000 0.00000 - C 2.94037 1.13154 -0.37130 -0.05989 -0.03265 -0.00316 -152.26936 -92.04253 -178.20778 -0.00029 0.00000 0.00000 0.00000 - C 4.30944 1.10745 -0.40441 0.05561 0.01285 -0.00023 228.83385 -97.22088 434.02503 0.00874 0.00000 0.00000 0.00000 - C 6.33227 0.16524 10.61638 -0.00229 -0.02318 -0.01958 121.47378 -23.81568 1271.77470 -0.02041 0.00000 0.00000 0.00000 - C 0.60228 0.09367 10.20689 0.00952 0.02799 0.01514 233.45435 438.59091 -506.11106 -0.02033 0.00000 0.00000 0.00000 - C 7.04951 1.40518 10.53779 -0.01938 -0.04580 -0.01721 265.44858 -81.85415 91.29211 0.01967 0.00000 0.00000 0.00000 - C -0.10553 1.35348 10.25502 0.02795 -0.01171 0.01025 -514.44094 -117.56920 -294.77593 0.00281 0.00000 0.00000 0.00000 - C 2.21631 2.34188 -0.40373 -0.01172 -0.00638 -0.01158 -72.28959 -177.21201 -203.79592 0.00042 0.00000 0.00000 0.00000 - C 5.07868 2.34768 -0.37764 -0.03656 -0.01609 -0.01138 217.52206 136.82757 346.44589 -0.00609 0.00000 0.00000 0.00000 - C 2.93325 3.54739 -0.46667 -0.02658 0.02076 0.01905 -314.82231 1030.52017 245.83252 0.00516 0.00000 0.00000 0.00000 - C 4.33309 3.56108 -0.45528 0.02612 0.00525 0.00809 -44.41893 -221.53512 293.33820 0.00556 0.00000 0.00000 0.00000 - C 6.32033 2.57552 10.52503 -0.00429 0.04453 0.00428 124.89751 -131.06989 -713.47897 0.00799 0.00000 0.00000 0.00000 - C 0.60336 2.57920 10.21384 0.02754 -0.00974 0.00746 814.85910 -89.07207 46.52578 -0.00042 0.00000 0.00000 0.00000 - C 7.02919 3.83427 10.46532 -0.02773 -0.00456 0.00357 332.40097 178.11968 -108.13299 -0.00439 0.00000 0.00000 0.00000 - C -0.11137 3.77970 10.26507 0.01852 0.02987 0.00607 -260.06216 65.31669 438.04309 0.02124 0.00000 0.00000 0.00000 -32 -time= 555.000 (fs) Energy= -186.54403 (Hartree) Temperature= 359.654 (Given Temp.= 648.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47766 -0.10748 -0.44088 -0.02355 -0.01615 0.00478 -16.85540 601.39169 -7.97532 -0.00123 0.00000 0.00000 0.00000 - C 0.82409 -0.17813 -0.36612 -0.06539 0.01812 -0.00247 599.83406 -565.17485 242.23038 0.00400 0.00000 0.00000 0.00000 - C 7.16847 1.10052 -0.48967 0.02850 0.00637 0.01905 -632.69742 -613.55185 -1204.71935 0.00537 0.00000 0.00000 0.00000 - C 0.09554 1.07233 -0.44213 -0.01371 -0.00283 -0.00248 -1.50393 -22.31830 -572.93917 -0.01773 0.00000 0.00000 0.00000 - C 2.04318 0.15914 10.34206 -0.00759 -0.00279 -0.01681 483.24368 -200.55097 529.81857 -0.00063 0.00000 0.00000 0.00000 - C 4.90894 0.10200 10.54238 -0.01166 0.01163 0.01078 1073.90353 -513.36610 -329.51538 0.00354 0.00000 0.00000 0.00000 - C 2.79546 1.37739 10.29915 -0.04936 0.00575 0.01744 -104.75594 47.52686 539.19315 0.00109 0.00000 0.00000 0.00000 - C 4.16790 1.32213 10.48580 0.04270 0.02101 -0.00133 -1086.03969 124.04233 -886.20979 0.01162 0.00000 0.00000 0.00000 - C 6.47042 2.33221 -0.37768 0.01797 0.01442 -0.00768 -680.78409 878.19540 245.02574 0.00279 0.00000 0.00000 0.00000 - C 0.75899 2.32661 -0.48349 0.03977 -0.03975 0.02364 -640.86356 -458.86747 -316.31958 0.00448 0.00000 0.00000 0.00000 - C 7.19224 3.58078 -0.34104 -0.02292 -0.01890 -0.01235 -210.63383 -1019.97249 724.39426 -0.00823 0.00000 0.00000 0.00000 - C 0.07062 3.50426 -0.35137 0.00511 0.05213 -0.01189 -25.25651 -324.44798 -80.04972 0.01357 0.00000 0.00000 0.00000 - C 2.04743 2.62442 10.30407 0.00578 -0.01434 -0.00468 161.78537 86.83331 -1155.31025 -0.01616 0.00000 0.00000 0.00000 - C 4.91695 2.56213 10.53841 -0.03875 0.00300 -0.00058 592.14151 288.16453 340.42155 -0.01189 0.00000 0.00000 0.00000 - C 2.75342 3.86298 10.44645 -0.00620 -0.02573 -0.01417 246.45045 75.70177 959.54107 0.01140 0.00000 0.00000 0.00000 - C 4.16766 3.80441 10.52106 0.03014 -0.00464 0.00040 -82.57469 -8.33590 253.77408 -0.00472 0.00000 0.00000 0.00000 - C 2.17463 -0.14699 -0.35105 0.07847 0.01878 -0.01572 25.64658 -456.52839 44.21132 -0.00038 0.00000 0.00000 0.00000 - C 5.02640 -0.10147 -0.45431 0.01788 -0.02436 0.00593 -584.46126 1301.04968 -531.14793 -0.00831 0.00000 0.00000 0.00000 - C 2.93638 1.12928 -0.37321 -0.05263 -0.02939 -0.00263 -399.43265 -226.76555 -190.97385 -0.00404 0.00000 0.00000 0.00000 - C 4.31402 1.10701 -0.40009 0.04247 0.01961 -0.00169 458.23215 -43.96913 432.38795 0.01045 0.00000 0.00000 0.00000 - C 6.33339 0.16404 10.62827 0.00133 -0.02253 -0.02329 111.84235 -119.55445 1188.89480 -0.01881 0.00000 0.00000 0.00000 - C 0.60501 0.09920 10.20246 0.00750 0.02078 0.01754 272.41151 553.53335 -442.76547 -0.02070 0.00000 0.00000 0.00000 - C 7.05136 1.40247 10.53799 -0.02327 -0.04192 -0.01626 184.98647 -270.92567 20.04549 0.01928 0.00000 0.00000 0.00000 - C -0.10951 1.35183 10.25250 0.03697 -0.00777 0.00946 -398.16210 -165.77569 -251.95549 0.00391 0.00000 0.00000 0.00000 - C 2.21510 2.33985 -0.40625 -0.01261 -0.00252 -0.01119 -120.56634 -203.26580 -251.31610 -0.00291 0.00000 0.00000 0.00000 - C 5.07934 2.34838 -0.37465 -0.04145 -0.01317 -0.01086 66.14959 70.14273 298.89745 -0.00400 0.00000 0.00000 0.00000 - C 2.92901 3.55854 -0.46343 -0.01976 0.00318 0.01827 -424.14626 1114.66962 324.17009 0.00556 0.00000 0.00000 0.00000 - C 4.33372 3.55908 -0.45202 0.02158 0.01446 0.00731 63.55680 -199.47790 326.31759 0.00060 0.00000 0.00000 0.00000 - C 6.32140 2.57606 10.51808 -0.00109 0.04261 0.00609 106.99687 53.11847 -694.64783 0.00714 0.00000 0.00000 0.00000 - C 0.61264 2.57791 10.21462 0.01513 -0.00635 0.00613 927.35070 -129.15765 77.26383 -0.00225 0.00000 0.00000 0.00000 - C 7.03136 3.83586 10.46439 -0.02956 -0.00684 0.00549 217.33160 159.00434 -93.19766 -0.00251 0.00000 0.00000 0.00000 - C -0.11320 3.78159 10.26969 0.02811 0.02805 0.00366 -183.12958 188.63208 462.45555 0.01967 0.00000 0.00000 0.00000 -32 -time= 556.000 (fs) Energy= -186.54154 (Hartree) Temperature= 345.455 (Given Temp.= 647.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47651 -0.10213 -0.44077 -0.02571 -0.02688 0.00436 -114.28509 535.30156 11.78936 -0.00075 0.00000 0.00000 0.00000 - C 0.82739 -0.18304 -0.36380 -0.07011 0.02140 -0.00409 330.04461 -490.88446 232.31254 0.00131 0.00000 0.00000 0.00000 - C 7.16331 1.09464 -0.50094 0.03217 0.01889 0.02192 -515.55372 -587.94367 -1127.35378 0.00375 0.00000 0.00000 0.00000 - C 0.09496 1.07199 -0.44797 -0.01601 -0.00984 -0.00183 -58.20866 -34.03591 -583.86723 -0.01806 0.00000 0.00000 0.00000 - C 2.04770 0.15702 10.34666 -0.01176 -0.00037 -0.01695 452.44029 -212.31244 460.91694 -0.00155 0.00000 0.00000 0.00000 - C 4.91920 0.09734 10.53952 -0.02661 0.01919 0.01139 1026.97956 -465.85365 -285.31660 0.00190 0.00000 0.00000 0.00000 - C 2.79237 1.37811 10.30527 -0.04891 0.00436 0.01355 -309.05455 71.39914 611.98811 0.00533 0.00000 0.00000 0.00000 - C 4.15879 1.32424 10.47687 0.05969 0.01688 0.00307 -910.67513 211.10104 -892.75272 0.00771 0.00000 0.00000 0.00000 - C 6.46435 2.34160 -0.37554 0.02355 -0.00203 -0.00935 -607.23195 938.91830 213.57366 0.00494 0.00000 0.00000 0.00000 - C 0.75422 2.32037 -0.48568 0.04388 -0.03370 0.02308 -477.09966 -623.86511 -218.89268 0.00797 0.00000 0.00000 0.00000 - C 7.18918 3.56978 -0.33430 -0.02097 -0.00168 -0.01419 -305.68582 -1099.39048 674.20408 -0.00965 0.00000 0.00000 0.00000 - C 0.07058 3.50317 -0.35266 0.00331 0.04813 -0.01090 -4.13957 -109.15708 -129.31745 0.01232 0.00000 0.00000 0.00000 - C 2.04929 2.62469 10.29231 0.00736 -0.01318 0.00087 185.88312 27.61645 -1176.05462 -0.01479 0.00000 0.00000 0.00000 - C 4.92128 2.56514 10.54179 -0.04573 -0.00118 -0.00334 432.55109 300.95171 338.43217 -0.01112 0.00000 0.00000 0.00000 - C 2.75563 3.86267 10.45547 -0.00706 -0.02619 -0.01746 221.11229 -30.62527 902.10576 0.00957 0.00000 0.00000 0.00000 - C 4.16808 3.80413 10.52362 0.03491 -0.00388 0.00123 42.00863 -27.52437 255.76552 -0.00219 0.00000 0.00000 0.00000 - C 2.17813 -0.15079 -0.35125 0.07140 0.02635 -0.01476 350.33219 -379.38078 -20.76142 0.00647 0.00000 0.00000 0.00000 - C 5.02129 -0.08945 -0.45938 0.02580 -0.03998 0.00820 -511.20334 1201.86255 -507.25571 -0.00587 0.00000 0.00000 0.00000 - C 2.93020 1.12579 -0.37523 -0.04086 -0.02477 -0.00216 -617.64402 -348.61716 -202.06528 -0.00783 0.00000 0.00000 0.00000 - C 4.32037 1.10739 -0.39583 0.02541 0.02558 -0.00307 634.50512 37.10004 425.91529 0.01157 0.00000 0.00000 0.00000 - C 6.33456 0.16191 10.63921 0.00420 -0.02114 -0.02663 117.47919 -212.89362 1093.96862 -0.01634 0.00000 0.00000 0.00000 - C 0.60804 0.10561 10.19875 0.00571 0.01275 0.01968 303.78359 640.19314 -370.73950 -0.01986 0.00000 0.00000 0.00000 - C 7.05225 1.39802 10.53752 -0.02579 -0.03545 -0.01548 88.96071 -444.66403 -47.17670 0.01761 0.00000 0.00000 0.00000 - C -0.11197 1.34985 10.25037 0.04333 -0.00330 0.00891 -245.69610 -198.11524 -213.09630 0.00510 0.00000 0.00000 0.00000 - C 2.21337 2.33771 -0.40922 -0.01341 0.00067 -0.01039 -172.88601 -213.94470 -297.88792 -0.00573 0.00000 0.00000 0.00000 - C 5.07829 2.34854 -0.37211 -0.04331 -0.00945 -0.01022 -105.23485 15.76309 254.34420 -0.00198 0.00000 0.00000 0.00000 - C 2.92395 3.56983 -0.45942 -0.01009 -0.01507 0.01703 -506.40095 1129.16437 400.16415 0.00600 0.00000 0.00000 0.00000 - C 4.33525 3.55768 -0.44845 0.01479 0.02241 0.00639 152.90849 -139.90038 356.98604 -0.00445 0.00000 0.00000 0.00000 - C 6.32243 2.57835 10.51138 0.00166 0.03738 0.00784 102.64263 229.47164 -670.26016 0.00585 0.00000 0.00000 0.00000 - C 0.62255 2.57635 10.21564 0.00205 -0.00215 0.00486 991.08515 -155.55810 102.74149 -0.00381 0.00000 0.00000 0.00000 - C 7.03232 3.83717 10.46369 -0.02862 -0.00882 0.00698 95.33315 130.90553 -70.57461 -0.00026 0.00000 0.00000 0.00000 - C -0.11387 3.78464 10.27448 0.03577 0.02506 0.00143 -67.05037 304.91788 478.16478 0.01686 0.00000 0.00000 0.00000 -32 -time= 557.000 (fs) Energy= -186.53891 (Hartree) Temperature= 331.138 (Given Temp.= 647.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47430 -0.09787 -0.44047 -0.02626 -0.03554 0.00398 -221.26901 426.15796 29.92530 -0.00048 0.00000 0.00000 0.00000 - C 0.82780 -0.18708 -0.36163 -0.06830 0.02424 -0.00574 40.93661 -404.26057 216.33739 -0.00190 0.00000 0.00000 0.00000 - C 7.15947 1.08951 -0.51136 0.03398 0.02929 0.02442 -384.40517 -512.08506 -1041.15910 0.00172 0.00000 0.00000 0.00000 - C 0.09371 1.07124 -0.45390 -0.01764 -0.01612 -0.00098 -124.79948 -74.93854 -593.83550 -0.01697 0.00000 0.00000 0.00000 - C 2.05176 0.15487 10.35059 -0.01513 0.00148 -0.01674 405.59435 -214.71304 392.60600 -0.00206 0.00000 0.00000 0.00000 - C 4.92841 0.09346 10.53713 -0.03932 0.02529 0.01185 920.97317 -388.27298 -239.29729 0.00050 0.00000 0.00000 0.00000 - C 2.78724 1.37900 10.31198 -0.04434 0.00235 0.00987 -512.97775 89.74961 670.64581 0.00876 0.00000 0.00000 0.00000 - C 4.15212 1.32706 10.46803 0.07088 0.01286 0.00707 -667.11756 281.89318 -883.70878 0.00331 0.00000 0.00000 0.00000 - C 6.45923 2.35094 -0.37378 0.02602 -0.01880 -0.01103 -512.16910 934.38270 175.72353 0.00700 0.00000 0.00000 0.00000 - C 0.75125 2.31271 -0.48692 0.04533 -0.02413 0.02232 -297.26471 -766.05055 -124.17196 0.01066 0.00000 0.00000 0.00000 - C 7.18524 3.55868 -0.32812 -0.01703 0.01586 -0.01593 -393.84047 -1110.88309 618.18174 -0.01002 0.00000 0.00000 0.00000 - C 0.07068 3.50407 -0.35441 0.00168 0.04058 -0.00994 9.55370 89.80059 -174.98273 0.01039 0.00000 0.00000 0.00000 - C 2.05146 2.62442 10.28054 0.00856 -0.01167 0.00629 217.12558 -26.86595 -1177.28608 -0.01257 0.00000 0.00000 0.00000 - C 4.92373 2.56811 10.54505 -0.04922 -0.00468 -0.00599 244.87572 297.29348 325.98222 -0.00953 0.00000 0.00000 0.00000 - C 2.75755 3.86128 10.46380 -0.00677 -0.02549 -0.02059 192.76938 -139.24808 833.47050 0.00686 0.00000 0.00000 0.00000 - C 4.16995 3.80370 10.52624 0.03661 -0.00258 0.00191 186.80974 -43.72448 261.93697 0.00026 0.00000 0.00000 0.00000 - C 2.18460 -0.15350 -0.35207 0.05664 0.03347 -0.01350 647.58446 -271.75906 -81.99599 0.01269 0.00000 0.00000 0.00000 - C 5.01722 -0.07904 -0.46413 0.03280 -0.05336 0.01036 -406.43260 1041.18110 -475.36864 -0.00300 0.00000 0.00000 0.00000 - C 2.92230 1.12126 -0.37735 -0.02607 -0.01880 -0.00172 -789.49525 -452.66371 -211.84934 -0.01122 0.00000 0.00000 0.00000 - C 4.32779 1.10882 -0.39168 0.00645 0.02980 -0.00439 742.38967 143.21447 414.93793 0.01206 0.00000 0.00000 0.00000 - C 6.33592 0.15890 10.64909 0.00596 -0.01904 -0.02955 135.35506 -301.37049 988.13226 -0.01316 0.00000 0.00000 0.00000 - C 0.61133 0.11256 10.19584 0.00431 0.00423 0.02154 328.68957 695.64469 -290.73750 -0.01783 0.00000 0.00000 0.00000 - C 7.05207 1.39209 10.53640 -0.02634 -0.02693 -0.01505 -17.53836 -593.35487 -111.51547 0.01482 0.00000 0.00000 0.00000 - C -0.11264 1.34772 10.24859 0.04653 0.00153 0.00873 -67.19159 -212.59315 -177.03591 0.00619 0.00000 0.00000 0.00000 - C 2.21108 2.33559 -0.41265 -0.01399 0.00297 -0.00918 -229.14683 -212.06716 -342.16963 -0.00808 0.00000 0.00000 0.00000 - C 5.07543 2.34831 -0.36997 -0.04192 -0.00507 -0.00945 -285.12170 -23.34203 213.06748 -0.00019 0.00000 0.00000 0.00000 - C 2.91844 3.58054 -0.45470 0.00149 -0.03307 0.01538 -550.29685 1071.39580 472.38333 0.00654 0.00000 0.00000 0.00000 - C 4.33740 3.55721 -0.44460 0.00669 0.02868 0.00541 214.80585 -47.61833 384.92773 -0.00919 0.00000 0.00000 0.00000 - C 6.32353 2.58220 10.50497 0.00342 0.02938 0.00949 109.95048 385.27420 -640.54637 0.00426 0.00000 0.00000 0.00000 - C 0.63258 2.57470 10.21688 -0.01092 0.00252 0.00363 1003.63992 -165.10670 123.28883 -0.00500 0.00000 0.00000 0.00000 - C 7.03209 3.83812 10.46327 -0.02478 -0.01043 0.00798 -22.84769 94.91389 -41.93633 0.00218 0.00000 0.00000 0.00000 - C -0.11306 3.78874 10.27934 0.04074 0.02122 -0.00050 80.86086 410.01618 486.04958 0.01299 0.00000 0.00000 0.00000 -32 -time= 558.000 (fs) Energy= -186.53643 (Hartree) Temperature= 318.779 (Given Temp.= 647.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.47098 -0.09505 -0.44000 -0.02493 -0.04124 0.00354 -331.83279 281.72735 46.64703 -0.00047 0.00000 0.00000 0.00000 - C 0.82538 -0.19015 -0.35969 -0.06084 0.02659 -0.00744 -242.18505 -306.57773 194.05929 -0.00532 0.00000 0.00000 0.00000 - C 7.15701 1.08557 -0.52083 0.03357 0.03652 0.02666 -246.18712 -394.22605 -947.26956 -0.00074 0.00000 0.00000 0.00000 - C 0.09173 1.06981 -0.45993 -0.01849 -0.02105 0.00007 -198.89220 -142.37563 -602.13020 -0.01465 0.00000 0.00000 0.00000 - C 2.05522 0.15277 10.35385 -0.01755 0.00258 -0.01621 345.69829 -210.11354 325.96084 -0.00209 0.00000 0.00000 0.00000 - C 4.93606 0.09060 10.53521 -0.04900 0.02992 0.01215 764.40382 -286.10300 -191.85101 -0.00065 0.00000 0.00000 0.00000 - C 2.78023 1.38001 10.31914 -0.03537 -0.00022 0.00648 -700.65659 100.13508 716.41452 0.01123 0.00000 0.00000 0.00000 - C 4.14834 1.33044 10.45943 0.07553 0.00898 0.01057 -377.78735 337.25007 -860.71097 -0.00144 0.00000 0.00000 0.00000 - C 6.45515 2.35957 -0.37247 0.02538 -0.03504 -0.01260 -407.86241 863.06872 131.24363 0.00888 0.00000 0.00000 0.00000 - C 0.75014 2.30399 -0.48724 0.04419 -0.01210 0.02136 -111.32511 -871.67326 -32.44751 0.01245 0.00000 0.00000 0.00000 - C 7.18057 3.54815 -0.32255 -0.01140 0.03287 -0.01750 -467.33184 -1053.05191 556.50567 -0.00935 0.00000 0.00000 0.00000 - C 0.07084 3.50666 -0.35659 0.00012 0.03021 -0.00896 16.58656 258.83705 -217.48737 0.00801 0.00000 0.00000 0.00000 - C 2.05400 2.62367 10.26895 0.00917 -0.00986 0.01147 254.18597 -75.49706 -1159.60875 -0.00957 0.00000 0.00000 0.00000 - C 4.92415 2.57091 10.54809 -0.04884 -0.00748 -0.00844 42.38592 279.98428 303.48373 -0.00723 0.00000 0.00000 0.00000 - C 2.75921 3.85882 10.47134 -0.00541 -0.02358 -0.02347 166.03673 -246.00630 754.01151 0.00338 0.00000 0.00000 0.00000 - C 4.17335 3.80315 10.52896 0.03495 -0.00080 0.00240 340.06867 -54.75569 271.73373 0.00260 0.00000 0.00000 0.00000 - C 2.19348 -0.15485 -0.35346 0.03586 0.03928 -0.01200 887.22575 -134.85295 -138.59074 0.01800 0.00000 0.00000 0.00000 - C 5.01449 -0.07077 -0.46849 0.03799 -0.06331 0.01243 -273.25823 827.25013 -435.76542 -0.00006 0.00000 0.00000 0.00000 - C 2.91327 1.11593 -0.37956 -0.00970 -0.01139 -0.00129 -903.31494 -533.90436 -220.49562 -0.01379 0.00000 0.00000 0.00000 - C 4.33554 1.11150 -0.38768 -0.01237 0.03128 -0.00575 774.49034 267.89575 399.71561 0.01184 0.00000 0.00000 0.00000 - C 6.33753 0.15507 10.65781 0.00631 -0.01624 -0.03205 161.06385 -382.55136 872.61792 -0.00947 0.00000 0.00000 0.00000 - C 0.61482 0.11974 10.19381 0.00344 -0.00435 0.02306 348.91945 718.19460 -203.42888 -0.01466 0.00000 0.00000 0.00000 - C 7.05080 1.38500 10.53466 -0.02460 -0.01706 -0.01494 -126.97162 -709.36412 -174.76703 0.01116 0.00000 0.00000 0.00000 - C -0.11139 1.34564 10.24717 0.04622 0.00651 0.00890 125.37111 -207.78628 -142.09256 0.00703 0.00000 0.00000 0.00000 - C 2.20819 2.33357 -0.41647 -0.01411 0.00435 -0.00759 -288.85751 -201.26962 -382.72534 -0.01000 0.00000 0.00000 0.00000 - C 5.07082 2.34786 -0.36822 -0.03728 -0.00008 -0.00865 -461.10742 -44.53140 175.39748 0.00131 0.00000 0.00000 0.00000 - C 2.91296 3.58996 -0.44930 0.01367 -0.04974 0.01341 -548.04814 941.86393 539.61159 0.00707 0.00000 0.00000 0.00000 - C 4.33984 3.55792 -0.44050 -0.00182 0.03281 0.00442 244.08422 71.03975 410.14211 -0.01319 0.00000 0.00000 0.00000 - C 6.32478 2.58730 10.49892 0.00381 0.01924 0.01104 124.93151 509.93290 -605.75201 0.00251 0.00000 0.00000 0.00000 - C 0.64224 2.57314 10.21827 -0.02288 0.00731 0.00249 965.52065 -155.81856 139.25134 -0.00579 0.00000 0.00000 0.00000 - C 7.03083 3.83864 10.46318 -0.01816 -0.01160 0.00849 -125.81922 52.29513 -9.12443 0.00466 0.00000 0.00000 0.00000 - C -0.11056 3.79375 10.28421 0.04252 0.01666 -0.00214 250.46469 500.98410 487.45141 0.00833 0.00000 0.00000 0.00000 -32 -time= 559.000 (fs) Energy= -186.53427 (Hartree) Temperature= 309.823 (Given Temp.= 646.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46659 -0.09392 -0.43938 -0.02133 -0.04355 0.00297 -438.87141 113.25276 61.85130 -0.00065 0.00000 0.00000 0.00000 - C 0.82041 -0.19214 -0.35804 -0.04930 0.02832 -0.00922 -497.54742 -199.24410 165.15007 -0.00851 0.00000 0.00000 0.00000 - C 7.15592 1.08311 -0.52929 0.03079 0.03999 0.02850 -109.20711 -246.54021 -846.26002 -0.00358 0.00000 0.00000 0.00000 - C 0.08895 1.06750 -0.46601 -0.01843 -0.02397 0.00126 -277.78968 -231.34929 -608.05139 -0.01134 0.00000 0.00000 0.00000 - C 2.05798 0.15075 10.35647 -0.01887 0.00298 -0.01537 276.35722 -201.57644 261.97749 -0.00167 0.00000 0.00000 0.00000 - C 4.94175 0.08895 10.53378 -0.05508 0.03313 0.01243 568.66612 -164.70559 -143.31628 -0.00162 0.00000 0.00000 0.00000 - C 2.77168 1.38101 10.32665 -0.02247 -0.00317 0.00335 -854.89838 100.26328 750.74889 0.01270 0.00000 0.00000 0.00000 - C 4.14766 1.33422 10.45117 0.07366 0.00520 0.01364 -67.81263 378.04660 -825.68143 -0.00633 0.00000 0.00000 0.00000 - C 6.45208 2.36684 -0.37167 0.02209 -0.04969 -0.01398 -306.60611 726.37198 80.25951 0.01043 0.00000 0.00000 0.00000 - C 0.75085 2.29468 -0.48668 0.04063 0.00111 0.02013 71.17116 -930.98333 56.01157 0.01330 0.00000 0.00000 0.00000 - C 7.17537 3.53887 -0.31766 -0.00470 0.04824 -0.01887 -519.52064 -927.33452 489.52547 -0.00781 0.00000 0.00000 0.00000 - C 0.07101 3.51053 -0.35916 -0.00150 0.01810 -0.00790 17.27408 387.05856 -256.98014 0.00538 0.00000 0.00000 0.00000 - C 2.05695 2.62250 10.25771 0.00898 -0.00786 0.01627 294.94230 -117.24603 -1123.93226 -0.00598 0.00000 0.00000 0.00000 - C 4.92255 2.57343 10.55080 -0.04458 -0.00961 -0.01068 -160.15051 251.78498 271.54537 -0.00434 0.00000 0.00000 0.00000 - C 2.76067 3.85535 10.47799 -0.00305 -0.02058 -0.02604 145.27715 -346.55744 664.29911 -0.00067 0.00000 0.00000 0.00000 - C 4.17824 3.80256 10.53180 0.03001 0.00144 0.00271 488.84273 -58.63552 284.54798 0.00478 0.00000 0.00000 0.00000 - C 2.20393 -0.15458 -0.35536 0.01165 0.04258 -0.01037 1045.43533 26.98223 -189.88671 0.02221 0.00000 0.00000 0.00000 - C 5.01331 -0.06504 -0.47238 0.04048 -0.06867 0.01440 -118.20104 572.70438 -388.61653 0.00264 0.00000 0.00000 0.00000 - C 2.90374 1.11006 -0.38184 0.00698 -0.00255 -0.00094 -952.96141 -586.75087 -228.11502 -0.01522 0.00000 0.00000 0.00000 - C 4.34285 1.11550 -0.38388 -0.02925 0.02907 -0.00719 731.09436 400.68523 379.96706 0.01083 0.00000 0.00000 0.00000 - C 6.33942 0.15053 10.66530 0.00501 -0.01283 -0.03411 188.96130 -453.98195 748.44451 -0.00553 0.00000 0.00000 0.00000 - C 0.61849 0.12682 10.19271 0.00310 -0.01260 0.02418 366.82135 707.56627 -109.70404 -0.01052 0.00000 0.00000 0.00000 - C 7.04850 1.37712 10.53227 -0.02046 -0.00648 -0.01513 -230.50888 -787.58473 -238.64122 0.00693 0.00000 0.00000 0.00000 - C -0.10820 1.34381 10.24611 0.04248 0.01148 0.00946 318.74258 -182.87581 -106.54582 0.00747 0.00000 0.00000 0.00000 - C 2.20469 2.33172 -0.42066 -0.01349 0.00486 -0.00564 -350.47609 -185.25172 -418.19699 -0.01143 0.00000 0.00000 0.00000 - C 5.06462 2.34741 -0.36681 -0.02979 0.00534 -0.00782 -620.80481 -45.31238 141.26867 0.00262 0.00000 0.00000 0.00000 - C 2.90800 3.59741 -0.44330 0.02494 -0.06367 0.01125 -496.91651 744.89165 600.93641 0.00731 0.00000 0.00000 0.00000 - C 4.34223 3.56000 -0.43617 -0.00986 0.03453 0.00350 239.04970 208.14866 432.78553 -0.01616 0.00000 0.00000 0.00000 - C 6.32620 2.59325 10.49326 0.00263 0.00766 0.01250 142.04967 595.16794 -566.11456 0.00068 0.00000 0.00000 0.00000 - C 0.65104 2.57187 10.21978 -0.03310 0.01197 0.00141 880.43693 -127.05128 151.04697 -0.00622 0.00000 0.00000 0.00000 - C 7.02880 3.83869 10.46344 -0.00926 -0.01222 0.00856 -202.60717 4.63593 26.08460 0.00709 0.00000 0.00000 0.00000 - C -0.10626 3.79950 10.28905 0.04112 0.01161 -0.00342 429.75783 575.42077 483.59188 0.00321 0.00000 0.00000 0.00000 -32 -time= 560.000 (fs) Energy= -186.53253 (Hartree) Temperature= 305.200 (Given Temp.= 646.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46126 -0.09459 -0.43863 -0.01543 -0.04241 0.00222 -533.62642 -66.51225 75.07539 -0.00085 0.00000 0.00000 0.00000 - C 0.81331 -0.19298 -0.35675 -0.03543 0.02922 -0.01097 -709.55497 -84.08329 129.05960 -0.01106 0.00000 0.00000 0.00000 - C 7.15609 1.08227 -0.53668 0.02553 0.03957 0.03006 17.48080 -83.45902 -739.13116 -0.00666 0.00000 0.00000 0.00000 - C 0.08536 1.06416 -0.47212 -0.01735 -0.02431 0.00258 -358.29553 -334.28983 -611.07387 -0.00739 0.00000 0.00000 0.00000 - C 2.06000 0.14883 10.35849 -0.01892 0.00262 -0.01424 201.56095 -191.94478 201.57864 -0.00091 0.00000 0.00000 0.00000 - C 4.94522 0.08866 10.53284 -0.05721 0.03499 0.01269 347.13119 -29.03880 -93.49713 -0.00247 0.00000 0.00000 0.00000 - C 2.76208 1.38189 10.33440 -0.00668 -0.00638 0.00039 -960.08250 88.39256 774.94223 0.01322 0.00000 0.00000 0.00000 - C 4.15004 1.33826 10.44337 0.06606 0.00144 0.01635 237.88094 404.83899 -780.12997 -0.01106 0.00000 0.00000 0.00000 - C 6.44989 2.37213 -0.37144 0.01713 -0.06153 -0.01509 -218.81794 529.40453 23.18594 0.01147 0.00000 0.00000 0.00000 - C 0.75326 2.28529 -0.48528 0.03473 0.01404 0.01858 241.25076 -939.04493 140.59344 0.01320 0.00000 0.00000 0.00000 - C 7.16991 3.53148 -0.31348 0.00216 0.06069 -0.02009 -546.14095 -739.16298 417.66433 -0.00573 0.00000 0.00000 0.00000 - C 0.07113 3.51520 -0.36209 -0.00323 0.00534 -0.00667 11.26613 467.64749 -293.34872 0.00269 0.00000 0.00000 0.00000 - C 2.06031 2.62098 10.24699 0.00781 -0.00577 0.02063 336.34619 -151.59795 -1071.49729 -0.00203 0.00000 0.00000 0.00000 - C 4.91907 2.57558 10.55311 -0.03674 -0.01105 -0.01263 -347.91477 215.19309 230.79824 -0.00099 0.00000 0.00000 0.00000 - C 2.76201 3.85099 10.48364 -0.00004 -0.01654 -0.02830 134.54662 -436.94396 564.95968 -0.00505 0.00000 0.00000 0.00000 - C 4.18444 3.80203 10.53480 0.02200 0.00400 0.00282 620.40732 -53.46763 299.72914 0.00676 0.00000 0.00000 0.00000 - C 2.21501 -0.15254 -0.35771 -0.01299 0.04201 -0.00874 1108.13612 204.57863 -235.60925 0.02518 0.00000 0.00000 0.00000 - C 5.01380 -0.06209 -0.47572 0.03967 -0.06882 0.01630 48.67824 294.61311 -333.95588 0.00484 0.00000 0.00000 0.00000 - C 2.89437 1.10400 -0.38419 0.02295 0.00745 -0.00063 -936.88816 -605.39112 -235.08861 -0.01530 0.00000 0.00000 0.00000 - C 4.34904 1.12077 -0.38033 -0.04290 0.02279 -0.00879 619.28943 527.13903 355.23755 0.00896 0.00000 0.00000 0.00000 - C 6.34154 0.14540 10.67146 0.00206 -0.00889 -0.03576 212.39066 -513.58979 616.65011 -0.00161 0.00000 0.00000 0.00000 - C 0.62234 0.13347 10.19261 0.00321 -0.02006 0.02482 384.69563 664.74278 -10.51795 -0.00559 0.00000 0.00000 0.00000 - C 7.04531 1.36887 10.52922 -0.01427 0.00414 -0.01553 -318.83244 -825.31196 -304.86120 0.00246 0.00000 0.00000 0.00000 - C -0.10320 1.34244 10.24542 0.03577 0.01615 0.01030 499.91460 -137.61573 -68.57408 0.00743 0.00000 0.00000 0.00000 - C 2.20057 2.33005 -0.42513 -0.01175 0.00464 -0.00341 -411.40586 -167.57113 -447.35254 -0.01228 0.00000 0.00000 0.00000 - C 5.05708 2.34717 -0.36570 -0.02018 0.01088 -0.00704 -753.26625 -23.71725 110.65731 0.00388 0.00000 0.00000 0.00000 - C 2.90400 3.60231 -0.43674 0.03376 -0.07323 0.00907 -399.85617 489.95941 655.96891 0.00692 0.00000 0.00000 0.00000 - C 4.34424 3.56355 -0.43164 -0.01684 0.03366 0.00269 201.26823 354.71613 453.25215 -0.01787 0.00000 0.00000 0.00000 - C 6.32775 2.59960 10.48804 0.00004 -0.00470 0.01383 154.94791 635.11494 -521.74122 -0.00116 0.00000 0.00000 0.00000 - C 0.65859 2.57108 10.22137 -0.04090 0.01624 0.00038 754.62896 -78.97890 158.99674 -0.00634 0.00000 0.00000 0.00000 - C 7.02636 3.83823 10.46406 0.00120 -0.01224 0.00826 -243.89697 -46.18897 62.08022 0.00936 0.00000 0.00000 0.00000 - C -0.10019 3.80582 10.29381 0.03677 0.00614 -0.00436 606.75826 631.56960 475.94923 -0.00203 0.00000 0.00000 0.00000 -32 -time= 561.000 (fs) Energy= -186.53122 (Hartree) Temperature= 305.410 (Given Temp.= 646.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.45519 -0.09703 -0.43777 -0.00741 -0.03822 0.00131 -607.01141 -244.48962 85.64764 -0.00084 0.00000 0.00000 0.00000 - C 0.80462 -0.19262 -0.35589 -0.02071 0.02907 -0.01268 -869.28745 36.30585 85.55004 -0.01263 0.00000 0.00000 0.00000 - C 7.15733 1.08307 -0.54295 0.01810 0.03566 0.03133 124.21739 80.12412 -626.26284 -0.00973 0.00000 0.00000 0.00000 - C 0.08100 1.05974 -0.47822 -0.01501 -0.02170 0.00395 -436.69077 -441.32370 -610.62710 -0.00313 0.00000 0.00000 0.00000 - C 2.06126 0.14699 10.35994 -0.01778 0.00170 -0.01288 126.07259 -184.29871 145.64346 0.00005 0.00000 0.00000 0.00000 - C 4.94636 0.08982 10.53242 -0.05542 0.03547 0.01295 114.48213 116.36786 -42.13668 -0.00324 0.00000 0.00000 0.00000 - C 2.75204 1.38252 10.34230 0.01045 -0.00961 -0.00252 -1004.17881 63.26936 789.72026 0.01293 0.00000 0.00000 0.00000 - C 4.15522 1.34244 10.43612 0.05396 -0.00237 0.01878 517.34579 417.70279 -725.14210 -0.01533 0.00000 0.00000 0.00000 - C 6.44838 2.37495 -0.37183 0.01166 -0.06933 -0.01583 -151.09535 281.82149 -39.29294 0.01176 0.00000 0.00000 0.00000 - C 0.75716 2.27633 -0.48307 0.02665 0.02553 0.01668 390.13282 -896.39438 220.47960 0.01222 0.00000 0.00000 0.00000 - C 7.16445 3.52649 -0.31007 0.00833 0.06893 -0.02117 -546.39595 -498.62085 340.99474 -0.00353 0.00000 0.00000 0.00000 - C 0.07111 3.52018 -0.36535 -0.00504 -0.00694 -0.00528 -2.00600 497.83185 -326.10468 0.00010 0.00000 0.00000 0.00000 - C 2.06406 2.61920 10.23696 0.00556 -0.00367 0.02451 374.61382 -178.22347 -1003.58927 0.00198 0.00000 0.00000 0.00000 - C 4.91400 2.57731 10.55493 -0.02583 -0.01172 -0.01424 -506.98552 172.75788 182.08930 0.00265 0.00000 0.00000 0.00000 - C 2.76338 3.84585 10.48820 0.00333 -0.01168 -0.03021 136.67906 -513.31580 456.56571 -0.00945 0.00000 0.00000 0.00000 - C 4.19167 3.80165 10.53797 0.01159 0.00679 0.00269 722.64072 -37.71428 316.58256 0.00847 0.00000 0.00000 0.00000 - C 2.22574 -0.14871 -0.36047 -0.03547 0.03644 -0.00719 1072.72670 383.18974 -275.98738 0.02678 0.00000 0.00000 0.00000 - C 5.01595 -0.06197 -0.47843 0.03529 -0.06363 0.01815 214.90033 12.63353 -271.59578 0.00641 0.00000 0.00000 0.00000 - C 2.88580 1.09816 -0.38661 0.03731 0.01825 -0.00043 -857.07066 -584.59958 -241.65534 -0.01393 0.00000 0.00000 0.00000 - C 4.35355 1.12709 -0.37708 -0.05263 0.01275 -0.01050 450.92159 631.07305 324.65318 0.00629 0.00000 0.00000 0.00000 - C 6.34379 0.13980 10.67624 -0.00223 -0.00449 -0.03703 224.57067 -559.36474 478.03276 0.00202 0.00000 0.00000 0.00000 - C 0.62638 0.13939 10.19354 0.00364 -0.02629 0.02503 404.60827 592.32678 92.84002 -0.00017 0.00000 0.00000 0.00000 - C 7.04147 1.36065 10.52547 -0.00663 0.01416 -0.01594 -383.73624 -822.02538 -374.72752 -0.00195 0.00000 0.00000 0.00000 - C -0.09663 1.34171 10.24516 0.02667 0.02023 0.01128 657.51310 -72.61012 -26.75668 0.00686 0.00000 0.00000 0.00000 - C 2.19590 2.32853 -0.42982 -0.00864 0.00388 -0.00095 -467.34224 -151.07892 -469.10695 -0.01241 0.00000 0.00000 0.00000 - C 5.04858 2.34738 -0.36487 -0.00928 0.01611 -0.00635 -850.15422 21.23980 83.22441 0.00524 0.00000 0.00000 0.00000 - C 2.90134 3.60424 -0.42969 0.03895 -0.07696 0.00693 -265.87327 192.89435 704.94049 0.00561 0.00000 0.00000 0.00000 - C 4.34559 3.56856 -0.42692 -0.02227 0.03014 0.00206 134.45345 501.04696 472.16856 -0.01818 0.00000 0.00000 0.00000 - C 6.32932 2.60587 10.48331 -0.00355 -0.01704 0.01497 157.74384 626.24585 -472.87958 -0.00295 0.00000 0.00000 0.00000 - C 0.66456 2.57095 10.22300 -0.04578 0.01996 -0.00056 596.85956 -12.62301 163.29350 -0.00622 0.00000 0.00000 0.00000 - C 7.02393 3.83725 10.46503 0.01227 -0.01168 0.00767 -243.00127 -98.01462 97.58804 0.01134 0.00000 0.00000 0.00000 - C -0.09249 3.81250 10.29846 0.02990 0.00033 -0.00501 770.34732 667.86592 465.85056 -0.00700 0.00000 0.00000 0.00000 -32 -time= 562.000 (fs) Energy= -186.53026 (Hartree) Temperature= 310.391 (Given Temp.= 645.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.44869 -0.10112 -0.43685 0.00228 -0.03164 0.00026 -650.25445 -409.08383 92.90860 -0.00042 0.00000 0.00000 0.00000 - C 0.79488 -0.19103 -0.35555 -0.00626 0.02762 -0.01427 -973.37284 158.44749 34.37195 -0.01305 0.00000 0.00000 0.00000 - C 7.15936 1.08538 -0.54803 0.00899 0.02895 0.03214 202.34965 230.65398 -508.02117 -0.01247 0.00000 0.00000 0.00000 - C 0.07592 1.05433 -0.48429 -0.01145 -0.01603 0.00537 -508.22037 -540.89978 -606.43579 0.00114 0.00000 0.00000 0.00000 - C 2.06180 0.14518 10.36089 -0.01535 0.00031 -0.01126 54.39146 -180.95868 94.84026 0.00105 0.00000 0.00000 0.00000 - C 4.94521 0.09249 10.53254 -0.05004 0.03445 0.01320 -114.66129 266.83939 11.16729 -0.00391 0.00000 0.00000 0.00000 - C 2.74223 1.38277 10.35025 0.02736 -0.01256 -0.00538 -980.85385 24.41171 795.26438 0.01197 0.00000 0.00000 0.00000 - C 4.16275 1.34660 10.42950 0.03875 -0.00624 0.02096 753.17590 416.26005 -661.34365 -0.01882 0.00000 0.00000 0.00000 - C 6.44733 2.37493 -0.37289 0.00681 -0.07192 -0.01608 -105.43786 -2.02398 -106.12607 0.01115 0.00000 0.00000 0.00000 - C 0.76226 2.26825 -0.48013 0.01653 0.03469 0.01444 509.33197 -807.92558 294.68470 0.01049 0.00000 0.00000 0.00000 - C 7.15922 3.52429 -0.30748 0.01299 0.07178 -0.02218 -522.68717 -220.84042 259.54008 -0.00163 0.00000 0.00000 0.00000 - C 0.07088 3.52497 -0.36890 -0.00675 -0.01780 -0.00371 -23.07354 478.91795 -354.69617 -0.00230 0.00000 0.00000 0.00000 - C 2.06811 2.61723 10.22774 0.00226 -0.00182 0.02791 405.42978 -197.18001 -921.47336 0.00574 0.00000 0.00000 0.00000 - C 4.90775 2.57858 10.55620 -0.01270 -0.01151 -0.01545 -625.10706 127.31056 126.36188 0.00640 0.00000 0.00000 0.00000 - C 2.76491 3.84013 10.49160 0.00668 -0.00623 -0.03168 153.34736 -572.51116 339.71647 -0.01355 0.00000 0.00000 0.00000 - C 4.19952 3.80155 10.54131 -0.00040 0.00958 0.00234 785.67656 -10.14846 334.30596 0.00981 0.00000 0.00000 0.00000 - C 2.23520 -0.14327 -0.36359 -0.05380 0.02551 -0.00573 946.31738 543.11594 -311.55674 0.02684 0.00000 0.00000 0.00000 - C 5.01961 -0.06449 -0.48045 0.02760 -0.05366 0.01991 366.62618 -252.86014 -201.21740 0.00731 0.00000 0.00000 0.00000 - C 2.87862 1.09296 -0.38909 0.04933 0.02903 -0.00036 -718.60860 -520.23027 -248.29278 -0.01119 0.00000 0.00000 0.00000 - C 4.35595 1.13406 -0.37421 -0.05820 0.00010 -0.01229 240.24021 697.09571 287.44027 0.00293 0.00000 0.00000 0.00000 - C 6.34599 0.13391 10.67958 -0.00739 0.00026 -0.03793 219.78848 -589.47002 333.13113 0.00510 0.00000 0.00000 0.00000 - C 0.63066 0.14433 10.19553 0.00419 -0.03074 0.02478 428.02124 494.53228 199.30561 0.00542 0.00000 0.00000 0.00000 - C 7.03728 1.35285 10.52099 0.00177 0.02308 -0.01619 -419.19811 -779.53169 -448.82997 -0.00601 0.00000 0.00000 0.00000 - C -0.08880 1.34181 10.24535 0.01607 0.02334 0.01228 782.23715 10.37905 19.86876 0.00575 0.00000 0.00000 0.00000 - C 2.19077 2.32716 -0.43465 -0.00394 0.00283 0.00170 -512.89695 -137.92715 -482.50247 -0.01172 0.00000 0.00000 0.00000 - C 5.03952 2.34827 -0.36428 0.00197 0.02047 -0.00574 -906.13278 88.92941 58.44008 0.00671 0.00000 0.00000 0.00000 - C 2.90025 3.60299 -0.42220 0.03973 -0.07402 0.00489 -108.60285 -124.61499 748.21627 0.00325 0.00000 0.00000 0.00000 - C 4.34603 3.57493 -0.42201 -0.02594 0.02404 0.00155 44.15286 637.07854 490.38415 -0.01706 0.00000 0.00000 0.00000 - C 6.33079 2.61154 10.47911 -0.00759 -0.02860 0.01591 146.10354 567.75463 -419.86250 -0.00464 0.00000 0.00000 0.00000 - C 0.66873 2.57166 10.22465 -0.04746 0.02290 -0.00145 417.73413 70.47610 164.34129 -0.00589 0.00000 0.00000 0.00000 - C 7.02197 3.83576 10.46635 0.02292 -0.01058 0.00692 -196.65398 -148.77504 131.63864 0.01291 0.00000 0.00000 0.00000 - C -0.08338 3.81933 10.30301 0.02112 -0.00563 -0.00537 910.83784 682.77843 454.43030 -0.01133 0.00000 0.00000 0.00000 -32 -time= 563.000 (fs) Energy= -186.52946 (Hartree) Temperature= 319.419 (Given Temp.= 645.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.44212 -0.10663 -0.43588 0.01293 -0.02334 -0.00083 -656.04573 -551.05288 96.23278 0.00054 0.00000 0.00000 0.00000 - C 0.78466 -0.18826 -0.35579 0.00714 0.02460 -0.01568 -1022.46801 277.73367 -24.43661 -0.01231 0.00000 0.00000 0.00000 - C 7.16180 1.08895 -0.55188 -0.00106 0.02024 0.03256 244.70911 357.17059 -385.47054 -0.01456 0.00000 0.00000 0.00000 - C 0.07023 1.04813 -0.49027 -0.00677 -0.00752 0.00681 -568.10078 -620.67169 -598.17587 0.00521 0.00000 0.00000 0.00000 - C 2.06171 0.14334 10.36139 -0.01168 -0.00136 -0.00946 -8.55112 -183.90982 50.03146 0.00201 0.00000 0.00000 0.00000 - C 4.94195 0.09666 10.53320 -0.04157 0.03184 0.01339 -326.68989 417.25166 66.70407 -0.00441 0.00000 0.00000 0.00000 - C 2.73334 1.38249 10.35817 0.04259 -0.01499 -0.00823 -889.52028 -27.55092 791.54781 0.01047 0.00000 0.00000 0.00000 - C 4.17208 1.35060 10.42361 0.02173 -0.01005 0.02291 932.97864 399.95247 -589.14747 -0.02126 0.00000 0.00000 0.00000 - C 6.44653 2.37190 -0.37465 0.00322 -0.06861 -0.01575 -79.45326 -302.92276 -175.84121 0.00960 0.00000 0.00000 0.00000 - C 0.76816 2.26143 -0.47651 0.00465 0.04113 0.01187 590.45146 -681.83045 362.08990 0.00815 0.00000 0.00000 0.00000 - C 7.15441 3.52503 -0.30575 0.01580 0.06857 -0.02312 -480.64854 74.22320 172.94346 -0.00034 0.00000 0.00000 0.00000 - C 0.07036 3.52913 -0.37268 -0.00818 -0.02645 -0.00194 -51.84472 415.71722 -378.48273 -0.00445 0.00000 0.00000 0.00000 - C 2.07236 2.61513 10.21948 -0.00181 -0.00031 0.03080 424.39657 -209.43881 -826.33951 0.00891 0.00000 0.00000 0.00000 - C 4.90082 2.57940 10.55684 0.00167 -0.01025 -0.01625 -692.95502 82.16956 64.76132 0.01006 0.00000 0.00000 0.00000 - C 2.76676 3.83401 10.49375 0.00960 -0.00044 -0.03272 184.88212 -612.05912 215.23302 -0.01705 0.00000 0.00000 0.00000 - C 4.20755 3.80185 10.54483 -0.01307 0.01218 0.00179 802.49550 29.68039 352.03275 0.01068 0.00000 0.00000 0.00000 - C 2.24264 -0.13665 -0.36702 -0.06702 0.01014 -0.00435 743.51671 662.60078 -342.79175 0.02525 0.00000 0.00000 0.00000 - C 5.02452 -0.06933 -0.48167 0.01715 -0.04007 0.02143 490.71804 -483.26421 -122.59774 0.00763 0.00000 0.00000 0.00000 - C 2.87332 1.08885 -0.39165 0.05831 0.03869 -0.00038 -529.15766 -411.04746 -255.57999 -0.00731 0.00000 0.00000 0.00000 - C 4.35598 1.14120 -0.37178 -0.05967 -0.01345 -0.01404 2.41169 713.93368 242.84484 -0.00087 0.00000 0.00000 0.00000 - C 6.34793 0.12789 10.68140 -0.01275 0.00525 -0.03853 194.04199 -602.23633 182.38793 0.00747 0.00000 0.00000 0.00000 - C 0.63522 0.14811 10.19861 0.00457 -0.03299 0.02410 455.62203 377.59873 307.73242 0.01082 0.00000 0.00000 0.00000 - C 7.03306 1.34584 10.51572 0.01008 0.03035 -0.01619 -421.67985 -701.31699 -527.06645 -0.00950 0.00000 0.00000 0.00000 - C -0.08013 1.34290 10.24607 0.00479 0.02513 0.01314 867.86279 108.26468 71.76558 0.00414 0.00000 0.00000 0.00000 - C 2.18536 2.32586 -0.43951 0.00229 0.00170 0.00439 -541.46124 -129.31028 -486.69648 -0.01017 0.00000 0.00000 0.00000 - C 5.03033 2.35004 -0.36393 0.01269 0.02321 -0.00523 -919.21501 176.64139 35.87653 0.00815 0.00000 0.00000 0.00000 - C 2.90080 3.59862 -0.41434 0.03607 -0.06448 0.00290 55.03090 -437.17747 786.36601 -0.00001 0.00000 0.00000 0.00000 - C 4.34539 3.58245 -0.41693 -0.02763 0.01563 0.00124 -63.31568 752.63904 508.48493 -0.01453 0.00000 0.00000 0.00000 - C 6.33196 2.61616 10.47548 -0.01137 -0.03853 0.01652 117.79361 461.48039 -363.12611 -0.00619 0.00000 0.00000 0.00000 - C 0.67102 2.57334 10.22627 -0.04582 0.02489 -0.00227 229.01400 167.94573 162.21897 -0.00534 0.00000 0.00000 0.00000 - C 7.02091 3.83379 10.46799 0.03212 -0.00913 0.00608 -105.43202 -196.52982 163.75256 0.01389 0.00000 0.00000 0.00000 - C -0.07317 3.82608 10.30744 0.01095 -0.01157 -0.00550 1020.61365 675.31583 442.74613 -0.01472 0.00000 0.00000 0.00000 -32 -time= 564.000 (fs) Energy= -186.52856 (Hartree) Temperature= 331.163 (Given Temp.= 645.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.43593 -0.11327 -0.43493 0.02363 -0.01401 -0.00194 -619.40542 -663.60343 95.38341 0.00204 0.00000 0.00000 0.00000 - C 0.77446 -0.18437 -0.35670 0.01908 0.01978 -0.01684 -1019.88313 388.22300 -90.71040 -0.01054 0.00000 0.00000 0.00000 - C 7.16427 1.09347 -0.55447 -0.01115 0.01029 0.03245 246.81089 451.52874 -259.27159 -0.01578 0.00000 0.00000 0.00000 - C 0.06412 1.04144 -0.49612 -0.00131 0.00319 0.00823 -611.66670 -668.78018 -585.57800 0.00890 0.00000 0.00000 0.00000 - C 2.06114 0.14139 10.36151 -0.00683 -0.00309 -0.00753 -57.69676 -194.52309 11.81084 0.00288 0.00000 0.00000 0.00000 - C 4.93685 0.10228 10.53445 -0.03072 0.02743 0.01347 -509.60022 561.81078 124.67338 -0.00463 0.00000 0.00000 0.00000 - C 2.72599 1.38158 10.36595 0.05510 -0.01659 -0.01102 -734.87474 -91.08631 778.32427 0.00851 0.00000 0.00000 0.00000 - C 4.18257 1.35429 10.41852 0.00402 -0.01352 0.02449 1048.96596 368.53339 -508.83709 -0.02245 0.00000 0.00000 0.00000 - C 6.44585 2.36591 -0.37711 0.00102 -0.05936 -0.01479 -68.08701 -598.50787 -246.47815 0.00722 0.00000 0.00000 0.00000 - C 0.77442 2.25616 -0.47229 -0.00842 0.04478 0.00904 625.71170 -527.72466 421.57928 0.00537 0.00000 0.00000 0.00000 - C 7.15014 3.52866 -0.30494 0.01684 0.05921 -0.02402 -427.31989 363.49424 80.75825 0.00024 0.00000 0.00000 0.00000 - C 0.06948 3.53229 -0.37665 -0.00913 -0.03227 -0.00010 -87.48662 316.00868 -396.68013 -0.00637 0.00000 0.00000 0.00000 - C 2.07664 2.61297 10.21228 -0.00622 0.00065 0.03322 428.18460 -216.32877 -719.31897 0.01124 0.00000 0.00000 0.00000 - C 4.89377 2.57982 10.55683 0.01623 -0.00788 -0.01659 -704.48627 41.42552 -1.50998 0.01340 0.00000 0.00000 0.00000 - C 2.76906 3.82770 10.49459 0.01184 0.00535 -0.03330 230.06128 -630.26244 83.95108 -0.01968 0.00000 0.00000 0.00000 - C 4.21524 3.80266 10.54852 -0.02537 0.01433 0.00102 769.19550 81.50054 369.01707 0.01101 0.00000 0.00000 0.00000 - C 2.24746 -0.12942 -0.37072 -0.07481 -0.00756 -0.00296 482.62029 722.82119 -370.09588 0.02196 0.00000 0.00000 0.00000 - C 5.03028 -0.07597 -0.48203 0.00482 -0.02426 0.02261 575.71853 -664.07417 -36.02881 0.00743 0.00000 0.00000 0.00000 - C 2.87033 1.08625 -0.39429 0.06347 0.04591 -0.00052 -299.00634 -259.95612 -263.94982 -0.00266 0.00000 0.00000 0.00000 - C 4.35350 1.14796 -0.36988 -0.05715 -0.02600 -0.01561 -247.50757 676.67420 190.58225 -0.00478 0.00000 0.00000 0.00000 - C 6.34938 0.12192 10.68166 -0.01753 0.01030 -0.03885 145.83129 -596.34966 25.91282 0.00900 0.00000 0.00000 0.00000 - C 0.64009 0.15061 10.20278 0.00456 -0.03272 0.02304 486.96611 249.47164 416.98832 0.01570 0.00000 0.00000 0.00000 - C 7.02915 1.33991 10.50963 0.01766 0.03562 -0.01573 -390.73051 -592.92837 -608.92809 -0.01222 0.00000 0.00000 0.00000 - C -0.07101 1.34506 10.24736 -0.00631 0.02526 0.01376 911.15872 216.46492 128.79469 0.00207 0.00000 0.00000 0.00000 - C 2.17989 2.32461 -0.44432 0.00993 0.00070 0.00708 -546.34199 -125.64357 -481.25020 -0.00782 0.00000 0.00000 0.00000 - C 5.02142 2.35283 -0.36378 0.02207 0.02367 -0.00484 -890.62018 278.59800 14.98344 0.00929 0.00000 0.00000 0.00000 - C 2.90288 3.59143 -0.40614 0.02839 -0.04946 0.00085 207.62670 -719.05055 819.63177 -0.00380 0.00000 0.00000 0.00000 - C 4.34359 3.59084 -0.41166 -0.02730 0.00531 0.00103 -180.77332 838.25224 527.33426 -0.01070 0.00000 0.00000 0.00000 - C 6.33270 2.61928 10.47244 -0.01421 -0.04619 0.01682 73.32291 312.39778 -303.53327 -0.00753 0.00000 0.00000 0.00000 - C 0.67146 2.57611 10.22784 -0.04107 0.02572 -0.00299 43.18616 276.73135 157.12623 -0.00450 0.00000 0.00000 0.00000 - C 7.02118 3.83139 10.46992 0.03898 -0.00748 0.00527 26.33886 -240.03207 193.69275 0.01413 0.00000 0.00000 0.00000 - C -0.06223 3.83253 10.31175 0.00002 -0.01722 -0.00543 1093.78717 644.91506 431.62629 -0.01694 0.00000 0.00000 0.00000 -32 -time= 565.000 (fs) Energy= -186.52736 (Hartree) Temperature= 344.250 (Given Temp.= 644.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.43054 -0.12069 -0.43403 0.03329 -0.00402 -0.00294 -538.76665 -742.17007 90.20083 0.00398 0.00000 0.00000 0.00000 - C 0.76476 -0.17955 -0.35834 0.02926 0.01311 -0.01772 -970.27195 482.80636 -163.98356 -0.00798 0.00000 0.00000 0.00000 - C 7.16635 1.09855 -0.55578 -0.02038 -0.00031 0.03176 207.36117 508.21915 -130.74245 -0.01601 0.00000 0.00000 0.00000 - C 0.05776 1.03469 -0.50181 0.00451 0.01541 0.00960 -635.45925 -675.34293 -568.41198 0.01209 0.00000 0.00000 0.00000 - C 2.06026 0.13926 10.36132 -0.00094 -0.00463 -0.00553 -88.10678 -213.29072 -19.35224 0.00367 0.00000 0.00000 0.00000 - C 4.93031 0.10922 10.53630 -0.01830 0.02115 0.01338 -653.74939 693.70217 185.00453 -0.00443 0.00000 0.00000 0.00000 - C 2.72073 1.37995 10.37350 0.06419 -0.01719 -0.01390 -525.61868 -163.40856 755.38625 0.00616 0.00000 0.00000 0.00000 - C 4.19354 1.35752 10.41431 -0.01343 -0.01621 0.02575 1097.13651 322.83369 -421.17081 -0.02228 0.00000 0.00000 0.00000 - C 6.44519 2.35726 -0.38027 -0.00026 -0.04483 -0.01322 -65.85283 -865.46744 -315.80823 0.00429 0.00000 0.00000 0.00000 - C 0.78051 2.25260 -0.46757 -0.02188 0.04587 0.00600 609.02015 -355.54058 472.19473 0.00229 0.00000 0.00000 0.00000 - C 7.14645 3.53489 -0.30511 0.01676 0.04447 -0.02478 -369.41555 622.80191 -17.53698 0.00018 0.00000 0.00000 0.00000 - C 0.06820 3.53419 -0.38074 -0.00943 -0.03498 0.00180 -128.41034 190.02088 -408.86628 -0.00807 0.00000 0.00000 0.00000 - C 2.08079 2.61077 10.20627 -0.01059 0.00096 0.03523 414.85724 -220.02807 -601.31500 0.01253 0.00000 0.00000 0.00000 - C 4.88720 2.57991 10.55612 0.02988 -0.00435 -0.01647 -657.44568 9.59201 -71.06636 0.01615 0.00000 0.00000 0.00000 - C 2.77193 3.82144 10.49406 0.01306 0.01082 -0.03336 286.60248 -626.61753 -53.19828 -0.02123 0.00000 0.00000 0.00000 - C 4.22210 3.80410 10.55236 -0.03632 0.01566 0.00005 685.69644 144.05831 384.39304 0.01073 0.00000 0.00000 0.00000 - C 2.24930 -0.12229 -0.37465 -0.07737 -0.02482 -0.00151 183.09803 712.68962 -393.48880 0.01700 0.00000 0.00000 0.00000 - C 5.03641 -0.08382 -0.48145 -0.00844 -0.00763 0.02338 613.12781 -785.69936 57.88611 0.00675 0.00000 0.00000 0.00000 - C 2.86992 1.08550 -0.39702 0.06412 0.04925 -0.00072 -41.59993 -75.03262 -273.90613 0.00236 0.00000 0.00000 0.00000 - C 4.34855 1.15384 -0.36857 -0.05080 -0.03588 -0.01684 -494.71511 587.80313 130.87588 -0.00839 0.00000 0.00000 0.00000 - C 6.35015 0.11621 10.68030 -0.02106 0.01515 -0.03889 76.59282 -570.92580 -136.26143 0.00964 0.00000 0.00000 0.00000 - C 0.64529 0.15180 10.20804 0.00380 -0.02982 0.02163 520.60190 119.62947 526.19290 0.01975 0.00000 0.00000 0.00000 - C 7.02587 1.33530 10.50270 0.02387 0.03859 -0.01475 -328.31703 -461.12262 -693.01132 -0.01403 0.00000 0.00000 0.00000 - C -0.06190 1.34835 10.24926 -0.01651 0.02356 0.01403 911.85081 328.94688 190.45378 -0.00041 0.00000 0.00000 0.00000 - C 2.17468 2.32334 -0.44898 0.01843 -0.00003 0.00968 -520.98512 -126.43123 -465.82414 -0.00483 0.00000 0.00000 0.00000 - C 5.01318 2.35669 -0.36382 0.02957 0.02135 -0.00453 -824.59161 386.24248 -4.78293 0.00975 0.00000 0.00000 0.00000 - C 2.90621 3.58195 -0.39767 0.01753 -0.03078 -0.00132 332.93799 -948.04921 847.74656 -0.00761 0.00000 0.00000 0.00000 - C 4.34058 3.59969 -0.40618 -0.02494 -0.00624 0.00091 -300.75059 885.57044 547.48337 -0.00577 0.00000 0.00000 0.00000 - C 6.33285 2.62056 10.47002 -0.01559 -0.05081 0.01674 15.86933 127.92571 -241.94018 -0.00858 0.00000 0.00000 0.00000 - C 0.67018 2.58004 10.22933 -0.03360 0.02514 -0.00365 -127.88693 392.94633 149.35177 -0.00331 0.00000 0.00000 0.00000 - C 7.02308 3.82861 10.47214 0.04276 -0.00586 0.00452 190.68593 -278.56338 221.68030 0.01345 0.00000 0.00000 0.00000 - C -0.05097 3.83845 10.31597 -0.01122 -0.02223 -0.00517 1126.50479 591.90158 421.81705 -0.01781 0.00000 0.00000 0.00000 -32 -time= 566.000 (fs) Energy= -186.52581 (Hartree) Temperature= 357.862 (Given Temp.= 644.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.42638 -0.12852 -0.43322 0.04081 0.00631 -0.00386 -416.53872 -783.41290 80.91406 0.00614 0.00000 0.00000 0.00000 - C 0.75597 -0.17401 -0.36078 0.03748 0.00488 -0.01830 -879.15828 553.78074 -243.70369 -0.00488 0.00000 0.00000 0.00000 - C 7.16763 1.10379 -0.55579 -0.02781 -0.01117 0.03047 128.54561 523.62805 -1.45434 -0.01524 0.00000 0.00000 0.00000 - C 0.05139 1.02836 -0.50727 0.01012 0.02812 0.01095 -637.34973 -632.74583 -546.63186 0.01465 0.00000 0.00000 0.00000 - C 2.05931 0.13686 10.36088 0.00574 -0.00579 -0.00351 -94.96040 -239.72167 -43.10497 0.00441 0.00000 0.00000 0.00000 - C 4.92279 0.11727 10.53877 -0.00514 0.01296 0.01309 -752.10519 805.37152 247.41709 -0.00371 0.00000 0.00000 0.00000 - C 2.71800 1.37754 10.38072 0.06958 -0.01663 -0.01668 -273.10933 -240.98889 721.88132 0.00348 0.00000 0.00000 0.00000 - C 4.20431 1.36017 10.41104 -0.02978 -0.01763 0.02658 1076.70814 265.33574 -326.68378 -0.02073 0.00000 0.00000 0.00000 - C 6.44450 2.34644 -0.38409 -0.00136 -0.02627 -0.01109 -69.09804 -1082.28209 -381.60746 0.00114 0.00000 0.00000 0.00000 - C 0.78588 2.25086 -0.46244 -0.03471 0.04480 0.00286 537.07207 -174.42773 513.00485 -0.00096 0.00000 0.00000 0.00000 - C 7.14334 3.54319 -0.30634 0.01631 0.02557 -0.02528 -311.09904 830.15574 -122.11762 -0.00030 0.00000 0.00000 0.00000 - C 0.06648 3.53468 -0.38489 -0.00903 -0.03452 0.00367 -172.26053 49.26379 -414.62458 -0.00958 0.00000 0.00000 0.00000 - C 2.08463 2.60854 10.20154 -0.01438 0.00058 0.03686 383.97100 -223.18826 -472.90941 0.01265 0.00000 0.00000 0.00000 - C 4.88167 2.57983 10.55469 0.04155 0.00013 -0.01594 -553.46095 -8.35632 -142.49420 0.01807 0.00000 0.00000 0.00000 - C 2.77544 3.81542 10.49211 0.01314 0.01567 -0.03293 350.90939 -601.68946 -195.03015 -0.02158 0.00000 0.00000 0.00000 - C 4.22765 3.80625 10.55634 -0.04503 0.01596 -0.00109 555.55944 214.61852 397.32491 0.00980 0.00000 0.00000 0.00000 - C 2.24793 -0.11598 -0.37878 -0.07499 -0.03884 0.00001 -136.03289 631.80695 -412.65177 0.01057 0.00000 0.00000 0.00000 - C 5.04239 -0.09226 -0.47987 -0.02137 0.00849 0.02368 597.80265 -843.54147 158.14583 0.00555 0.00000 0.00000 0.00000 - C 2.87218 1.08679 -0.39988 0.05960 0.04760 -0.00091 226.48470 129.50708 -285.79246 0.00739 0.00000 0.00000 0.00000 - C 4.34131 1.15840 -0.36792 -0.04069 -0.04199 -0.01764 -724.44971 456.34668 64.50728 -0.01131 0.00000 0.00000 0.00000 - C 6.35006 0.11095 10.67725 -0.02272 0.01952 -0.03869 -9.38221 -525.99652 -304.06468 0.00935 0.00000 0.00000 0.00000 - C 0.65083 0.15178 10.21438 0.00226 -0.02437 0.01996 553.68378 -1.75320 634.45996 0.02276 0.00000 0.00000 0.00000 - C 7.02348 1.33216 10.49492 0.02840 0.03914 -0.01320 -238.76899 -314.07844 -777.62622 -0.01485 0.00000 0.00000 0.00000 - C -0.05317 1.35274 10.25182 -0.02529 0.02006 0.01397 872.40068 438.75955 255.79270 -0.00324 0.00000 0.00000 0.00000 - C 2.17008 2.32203 -0.45339 0.02701 -0.00036 0.01212 -460.64688 -130.68796 -440.32177 -0.00145 0.00000 0.00000 0.00000 - C 5.00590 2.36158 -0.36406 0.03476 0.01603 -0.00431 -727.39441 488.66219 -23.87685 0.00922 0.00000 0.00000 0.00000 - C 2.91038 3.57087 -0.38897 0.00446 -0.01053 -0.00363 417.52729 -1108.52129 870.15387 -0.01092 0.00000 0.00000 0.00000 - C 4.33643 3.60858 -0.40049 -0.02060 -0.01820 0.00080 -415.43852 888.43467 569.37592 -0.00002 0.00000 0.00000 0.00000 - C 6.33236 2.61975 10.46823 -0.01512 -0.05199 0.01628 -49.10571 -81.36729 -179.43417 -0.00920 0.00000 0.00000 0.00000 - C 0.66745 2.58515 10.23072 -0.02395 0.02292 -0.00417 -273.28676 511.50070 139.04968 -0.00172 0.00000 0.00000 0.00000 - C 7.02685 3.82548 10.47462 0.04303 -0.00433 0.00390 376.66042 -312.33635 248.05319 0.01177 0.00000 0.00000 0.00000 - C -0.03981 3.84363 10.32011 -0.02227 -0.02623 -0.00476 1116.32113 517.92372 414.04931 -0.01725 0.00000 0.00000 0.00000 -32 -time= 567.000 (fs) Energy= -186.52396 (Hartree) Temperature= 372.186 (Given Temp.= 644.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.42378 -0.13637 -0.43254 0.04506 0.01680 -0.00471 -259.67217 -784.78786 67.66097 0.00830 0.00000 0.00000 0.00000 - C 0.74844 -0.16807 -0.36407 0.04357 -0.00443 -0.01858 -752.80025 594.07348 -329.30084 -0.00152 0.00000 0.00000 0.00000 - C 7.16779 1.10874 -0.55453 -0.03261 -0.02195 0.02855 16.10722 495.33049 126.83527 -0.01356 0.00000 0.00000 0.00000 - C 0.04521 1.02299 -0.51247 0.01506 0.04033 0.01222 -617.51732 -536.98734 -519.94929 0.01643 0.00000 0.00000 0.00000 - C 2.05857 0.13414 10.36029 0.01287 -0.00644 -0.00156 -74.19826 -272.61289 -59.30363 0.00516 0.00000 0.00000 0.00000 - C 4.91479 0.12616 10.54189 0.00799 0.00306 0.01257 -800.56343 888.68233 311.43217 -0.00243 0.00000 0.00000 0.00000 - C 2.71810 1.37434 10.38750 0.07112 -0.01486 -0.01942 9.96194 -319.55125 677.54573 0.00055 0.00000 0.00000 0.00000 - C 4.21420 1.36218 10.40878 -0.04428 -0.01734 0.02698 989.80080 200.61579 -226.38427 -0.01790 0.00000 0.00000 0.00000 - C 6.44373 2.33412 -0.38851 -0.00303 -0.00519 -0.00853 -77.28353 -1231.46061 -441.78948 -0.00190 0.00000 0.00000 0.00000 - C 0.78998 2.25094 -0.45700 -0.04567 0.04195 -0.00031 410.17986 7.87761 543.43339 -0.00422 0.00000 0.00000 0.00000 - C 7.14080 3.55287 -0.30866 0.01625 0.00415 -0.02551 -253.56098 967.41852 -232.77678 -0.00089 0.00000 0.00000 0.00000 - C 0.06431 3.53374 -0.38902 -0.00794 -0.03109 0.00543 -216.40409 -94.25507 -413.86307 -0.01080 0.00000 0.00000 0.00000 - C 2.08800 2.60625 10.19820 -0.01716 -0.00041 0.03813 337.17501 -228.70175 -334.57767 0.01154 0.00000 0.00000 0.00000 - C 4.87768 2.57975 10.55255 0.05039 0.00521 -0.01505 -398.35642 -8.07848 -214.55022 0.01890 0.00000 0.00000 0.00000 - C 2.77963 3.80985 10.48870 0.01192 0.01962 -0.03197 418.73594 -557.21321 -340.47796 -0.02067 0.00000 0.00000 0.00000 - C 4.23151 3.80914 10.56041 -0.05077 0.01503 -0.00239 385.87890 289.46888 407.02103 0.00830 0.00000 0.00000 0.00000 - C 2.24337 -0.11107 -0.38305 -0.06811 -0.04787 0.00160 -456.47705 490.91302 -427.21361 0.00300 0.00000 0.00000 0.00000 - C 5.04768 -0.10064 -0.47724 -0.03293 0.02309 0.02350 529.19898 -837.89071 263.52390 0.00375 0.00000 0.00000 0.00000 - C 2.87704 1.09013 -0.40288 0.04950 0.04058 -0.00116 485.38129 334.44443 -299.72456 0.01216 0.00000 0.00000 0.00000 - C 4.33209 1.16136 -0.36799 -0.02704 -0.04396 -0.01788 -921.55901 295.93409 -7.31019 -0.01317 0.00000 0.00000 0.00000 - C 6.34900 0.10633 10.67248 -0.02217 0.02310 -0.03820 -105.31594 -462.60635 -477.63689 0.00815 0.00000 0.00000 0.00000 - C 0.65666 0.15074 10.22179 -0.00012 -0.01683 0.01806 582.94057 -104.34249 741.19126 0.02457 0.00000 0.00000 0.00000 - C 7.02221 1.33055 10.48631 0.03101 0.03724 -0.01114 -127.77664 -160.57190 -860.81664 -0.01464 0.00000 0.00000 0.00000 - C -0.04520 1.35813 10.25506 -0.03227 0.01494 0.01355 797.12198 538.86993 323.82078 -0.00634 0.00000 0.00000 0.00000 - C 2.16644 2.32067 -0.45744 0.03465 -0.00024 0.01438 -363.44025 -136.85897 -404.92583 0.00198 0.00000 0.00000 0.00000 - C 4.99983 2.36731 -0.36449 0.03754 0.00803 -0.00414 -607.08032 573.55626 -42.75366 0.00755 0.00000 0.00000 0.00000 - C 2.91490 3.55894 -0.38010 -0.00984 0.00952 -0.00605 451.20277 -1192.37319 886.05350 -0.01328 0.00000 0.00000 0.00000 - C 4.33126 3.61701 -0.39456 -0.01444 -0.02971 0.00067 -516.95236 843.55036 593.17926 0.00617 0.00000 0.00000 0.00000 - C 6.33122 2.61672 10.46706 -0.01266 -0.04952 0.01551 -114.51071 -303.03602 -117.20732 -0.00926 0.00000 0.00000 0.00000 - C 0.66361 2.59141 10.23199 -0.01280 0.01890 -0.00453 -383.84041 626.23640 126.57360 0.00029 0.00000 0.00000 0.00000 - C 7.03256 3.82207 10.47736 0.03957 -0.00296 0.00337 571.18823 -341.68075 273.40762 0.00902 0.00000 0.00000 0.00000 - C -0.02918 3.84789 10.32420 -0.03270 -0.02882 -0.00420 1062.43568 426.03727 408.88342 -0.01525 0.00000 0.00000 0.00000 -32 -time= 568.000 (fs) Energy= -186.52200 (Hartree) Temperature= 388.128 (Given Temp.= 643.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.42298 -0.14381 -0.43204 0.04518 0.02714 -0.00540 -79.76235 -744.14159 50.53409 0.01020 0.00000 0.00000 0.00000 - C 0.74246 -0.16209 -0.36827 0.04725 -0.01394 -0.01858 -598.10138 598.23016 -420.12926 0.00181 0.00000 0.00000 0.00000 - C 7.16658 1.11296 -0.55201 -0.03436 -0.03230 0.02613 -120.67140 421.87806 252.12415 -0.01111 0.00000 0.00000 0.00000 - C 0.03944 1.01911 -0.51736 0.01894 0.05095 0.01343 -577.77594 -387.63882 -488.30688 0.01730 0.00000 0.00000 0.00000 - C 2.05834 0.13104 10.35961 0.02001 -0.00644 0.00026 -22.80630 -310.19925 -68.03922 0.00596 0.00000 0.00000 0.00000 - C 4.90681 0.13552 10.54565 0.02033 -0.00811 0.01180 -797.62910 935.71317 376.46994 -0.00062 0.00000 0.00000 0.00000 - C 2.72120 1.37040 10.39371 0.06893 -0.01200 -0.02204 310.03559 -394.42381 621.83493 -0.00251 0.00000 0.00000 0.00000 - C 4.22262 1.36353 10.40757 -0.05616 -0.01495 0.02699 841.21416 135.25735 -121.29041 -0.01399 0.00000 0.00000 0.00000 - C 6.44280 2.32112 -0.39345 -0.00565 0.01676 -0.00570 -93.01681 -1300.60203 -494.59753 -0.00457 0.00000 0.00000 0.00000 - C 0.79231 2.25278 -0.45137 -0.05356 0.03764 -0.00344 233.46890 184.96273 563.10614 -0.00737 0.00000 0.00000 0.00000 - C 7.13885 3.56309 -0.31215 0.01695 -0.01817 -0.02528 -194.82723 1022.04736 -349.09668 -0.00135 0.00000 0.00000 0.00000 - C 0.06173 3.53145 -0.39309 -0.00628 -0.02515 0.00697 -258.18765 -228.86173 -406.77915 -0.01160 0.00000 0.00000 0.00000 - C 2.09078 2.60386 10.19633 -0.01863 -0.00185 0.03902 277.81105 -239.19856 -186.65091 0.00925 0.00000 0.00000 0.00000 - C 4.87567 2.57988 10.54969 0.05568 0.01029 -0.01391 -201.29817 13.55645 -286.12183 0.01848 0.00000 0.00000 0.00000 - C 2.78448 3.80489 10.48382 0.00927 0.02242 -0.03053 485.04032 -495.94631 -488.15810 -0.01854 0.00000 0.00000 0.00000 - C 4.23338 3.81278 10.56453 -0.05298 0.01285 -0.00381 186.77803 363.93173 412.67166 0.00635 0.00000 0.00000 0.00000 - C 2.23576 -0.10799 -0.38742 -0.05736 -0.05131 0.00317 -761.01297 308.06967 -436.75679 -0.00523 0.00000 0.00000 0.00000 - C 5.05178 -0.10837 -0.47351 -0.04207 0.03530 0.02297 410.76498 -772.78051 372.79577 0.00127 0.00000 0.00000 0.00000 - C 2.88416 1.09532 -0.40604 0.03388 0.02873 -0.00142 712.63842 518.28513 -316.02556 0.01655 0.00000 0.00000 0.00000 - C 4.32138 1.16258 -0.36882 -0.01006 -0.04209 -0.01758 -1070.88778 122.05674 -82.81270 -0.01375 0.00000 0.00000 0.00000 - C 6.34698 0.10250 10.66591 -0.01929 0.02562 -0.03739 -202.77995 -383.00461 -656.83725 0.00611 0.00000 0.00000 0.00000 - C 0.66271 0.14895 10.23025 -0.00323 -0.00785 0.01606 604.82156 -179.27793 845.85666 0.02511 0.00000 0.00000 0.00000 - C 7.02219 1.33046 10.47690 0.03166 0.03304 -0.00854 -2.01004 -9.79734 -940.71177 -0.01340 0.00000 0.00000 0.00000 - C -0.03828 1.36435 10.25899 -0.03720 0.00864 0.01277 691.73794 622.54092 393.48022 -0.00961 0.00000 0.00000 0.00000 - C 2.16413 2.31923 -0.46103 0.04024 0.00030 0.01640 -231.36345 -143.13459 -359.78463 0.00511 0.00000 0.00000 0.00000 - C 4.99511 2.37361 -0.36511 0.03804 -0.00194 -0.00402 -472.19352 629.44509 -61.71224 0.00481 0.00000 0.00000 0.00000 - C 2.91917 3.54696 -0.37116 -0.02439 0.02792 -0.00853 427.05182 -1198.03092 894.69675 -0.01445 0.00000 0.00000 0.00000 - C 4.32528 3.62452 -0.38837 -0.00681 -0.03983 0.00046 -597.64774 750.74430 618.87556 0.01236 0.00000 0.00000 0.00000 - C 6.32950 2.61148 10.46650 -0.00827 -0.04351 0.01441 -172.24232 -523.36096 -56.26060 -0.00864 0.00000 0.00000 0.00000 - C 0.65908 2.59871 10.23311 -0.00083 0.01293 -0.00468 -452.49481 729.95620 112.43838 0.00267 0.00000 0.00000 0.00000 - C 7.04016 3.81840 10.48034 0.03252 -0.00159 0.00296 759.89502 -367.25312 298.21099 0.00528 0.00000 0.00000 0.00000 - C -0.01953 3.85110 10.32827 -0.04196 -0.02955 -0.00360 965.45113 320.97702 406.97627 -0.01189 0.00000 0.00000 0.00000 -32 -time= 569.000 (fs) Energy= -186.52012 (Hartree) Temperature= 407.185 (Given Temp.= 643.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.42406 -0.15041 -0.43174 0.04084 0.03687 -0.00595 107.63565 -660.10411 29.89967 0.01165 0.00000 0.00000 0.00000 - C 0.73822 -0.15645 -0.37343 0.04816 -0.02263 -0.01833 -423.21784 563.92599 -515.63259 0.00489 0.00000 0.00000 0.00000 - C 7.16388 1.11599 -0.54828 -0.03277 -0.04163 0.02326 -270.54601 302.89107 372.79753 -0.00808 0.00000 0.00000 0.00000 - C 0.03422 1.01723 -0.52187 0.02159 0.05902 0.01467 -521.49437 -188.55624 -451.55614 0.01714 0.00000 0.00000 0.00000 - C 2.05894 0.12754 10.35891 0.02659 -0.00570 0.00184 60.69173 -350.05278 -69.65541 0.00681 0.00000 0.00000 0.00000 - C 4.89937 0.14492 10.55007 0.03116 -0.01989 0.01074 -744.51275 939.84739 441.75318 0.00158 0.00000 0.00000 0.00000 - C 2.72733 1.36579 10.39926 0.06324 -0.00819 -0.02438 613.58666 -461.20904 554.40319 -0.00551 0.00000 0.00000 0.00000 - C 4.22900 1.36431 10.40744 -0.06465 -0.01039 0.02664 638.74946 77.74600 -12.30332 -0.00928 0.00000 0.00000 0.00000 - C 6.44159 2.30829 -0.39884 -0.00920 0.03804 -0.00278 -120.62017 -1283.15084 -538.80496 -0.00672 0.00000 0.00000 0.00000 - C 0.79249 2.25630 -0.44566 -0.05729 0.03213 -0.00651 17.08633 351.35619 571.74444 -0.01026 0.00000 0.00000 0.00000 - C 7.13754 3.57296 -0.31685 0.01836 -0.03976 -0.02469 -131.28391 987.25383 -469.99399 -0.00153 0.00000 0.00000 0.00000 - C 0.05878 3.52801 -0.39703 -0.00421 -0.01721 0.00824 -295.21959 -344.33925 -393.94441 -0.01177 0.00000 0.00000 0.00000 - C 2.09288 2.60129 10.19603 -0.01859 -0.00345 0.03950 210.62096 -256.80150 -29.55629 0.00587 0.00000 0.00000 0.00000 - C 4.87592 2.58046 10.54612 0.05697 0.01476 -0.01253 25.42260 57.53801 -356.46199 0.01674 0.00000 0.00000 0.00000 - C 2.78992 3.80067 10.47745 0.00525 0.02396 -0.02862 544.03166 -421.65771 -636.87346 -0.01529 0.00000 0.00000 0.00000 - C 4.23309 3.81711 10.56867 -0.05133 0.00942 -0.00534 -29.08358 433.06324 413.57259 0.00414 0.00000 0.00000 0.00000 - C 2.22542 -0.10694 -0.39183 -0.04348 -0.04981 0.00474 -1034.17116 104.22542 -441.17894 -0.01351 0.00000 0.00000 0.00000 - C 5.05429 -0.11492 -0.46866 -0.04806 0.04456 0.02205 250.10295 -655.50522 485.05328 -0.00190 0.00000 0.00000 0.00000 - C 2.89301 1.10192 -0.40939 0.01348 0.01344 -0.00177 884.82230 660.73033 -334.87349 0.02048 0.00000 0.00000 0.00000 - C 4.30981 1.16208 -0.37043 0.00965 -0.03727 -0.01670 -1157.18947 -50.54250 -160.30515 -0.01298 0.00000 0.00000 0.00000 - C 6.34405 0.09959 10.65750 -0.01416 0.02685 -0.03613 -292.44316 -290.59381 -841.43086 0.00331 0.00000 0.00000 0.00000 - C 0.66887 0.14675 10.23974 -0.00682 0.00167 0.01400 616.01173 -219.72729 948.34183 0.02428 0.00000 0.00000 0.00000 - C 7.02350 1.33175 10.46675 0.03046 0.02679 -0.00557 131.52294 129.21773 -1015.18935 -0.01124 0.00000 0.00000 0.00000 - C -0.03265 1.37120 10.26363 -0.03991 0.00165 0.01165 563.16876 684.49327 463.56912 -0.01287 0.00000 0.00000 0.00000 - C 2.16342 2.31776 -0.46409 0.04265 0.00129 0.01822 -71.04616 -147.72135 -305.24347 0.00758 0.00000 0.00000 0.00000 - C 4.99180 2.38008 -0.36592 0.03656 -0.01285 -0.00392 -331.00228 647.07576 -81.12256 0.00126 0.00000 0.00000 0.00000 - C 2.92258 3.53567 -0.36220 -0.03805 0.04371 -0.01103 341.66126 -1129.32054 895.44193 -0.01440 0.00000 0.00000 0.00000 - C 4.31877 3.63065 -0.38190 0.00175 -0.04787 0.00017 -650.85896 613.44320 646.26997 0.01813 0.00000 0.00000 0.00000 - C 6.32735 2.60420 10.46652 -0.00222 -0.03433 0.01302 -214.16933 -728.39239 2.34014 -0.00722 0.00000 0.00000 0.00000 - C 0.65434 2.60686 10.23409 0.01123 0.00505 -0.00462 -474.48750 814.41902 97.38424 0.00531 0.00000 0.00000 0.00000 - C 7.04944 3.81451 10.48357 0.02221 -0.00013 0.00249 928.24777 -389.01647 322.98770 0.00074 0.00000 0.00000 0.00000 - C -0.01125 3.85319 10.33236 -0.04953 -0.02810 -0.00296 827.98347 209.46458 408.56756 -0.00736 0.00000 0.00000 0.00000 -32 -time= 570.000 (fs) Energy= -186.51863 (Hartree) Temperature= 431.382 (Given Temp.= 643.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.42691 -0.15574 -0.43168 0.03227 0.04522 -0.00621 284.83803 -532.98344 6.15534 0.01253 0.00000 0.00000 0.00000 - C 0.73584 -0.15152 -0.37958 0.04599 -0.02945 -0.01789 -238.09896 492.79328 -615.33700 0.00747 0.00000 0.00000 0.00000 - C 7.15967 1.11739 -0.54340 -0.02815 -0.04916 0.02011 -420.67984 140.18143 487.27294 -0.00467 0.00000 0.00000 0.00000 - C 0.02969 1.01775 -0.52596 0.02302 0.06364 0.01593 -452.87956 52.58431 -409.07291 0.01583 0.00000 0.00000 0.00000 - C 2.06070 0.12364 10.35827 0.03200 -0.00421 0.00310 175.66988 -389.29268 -64.81423 0.00769 0.00000 0.00000 0.00000 - C 4.89292 0.15388 10.55513 0.03982 -0.03130 0.00938 -645.12630 896.56334 506.32527 0.00390 0.00000 0.00000 0.00000 - C 2.73641 1.36063 10.40401 0.05426 -0.00368 -0.02636 907.32920 -515.80311 475.54279 -0.00816 0.00000 0.00000 0.00000 - C 4.23294 1.36468 10.40844 -0.06892 -0.00404 0.02604 393.34798 37.22041 99.76680 -0.00414 0.00000 0.00000 0.00000 - C 6.43995 2.29650 -0.40458 -0.01320 0.05711 0.00005 -164.69893 -1178.07933 -573.81682 -0.00831 0.00000 0.00000 0.00000 - C 0.79024 2.26132 -0.43996 -0.05630 0.02555 -0.00949 -224.17540 502.32480 569.12435 -0.01273 0.00000 0.00000 0.00000 - C 7.13694 3.58158 -0.32280 0.01993 -0.05898 -0.02373 -59.39765 862.11286 -594.59888 -0.00141 0.00000 0.00000 0.00000 - C 0.05552 3.52369 -0.40079 -0.00191 -0.00794 0.00912 -325.76353 -431.97227 -376.13754 -0.01110 0.00000 0.00000 0.00000 - C 2.09429 2.59846 10.19740 -0.01703 -0.00496 0.03944 141.22995 -282.49305 136.10267 0.00158 0.00000 0.00000 0.00000 - C 4.87860 2.58168 10.54187 0.05398 0.01793 -0.01095 267.18400 122.36702 -424.77973 0.01375 0.00000 0.00000 0.00000 - C 2.79581 3.79729 10.46960 -0.00017 0.02411 -0.02625 589.81887 -338.73122 -785.29613 -0.01107 0.00000 0.00000 0.00000 - C 4.23062 3.82203 10.57276 -0.04564 0.00503 -0.00696 -247.16263 491.61274 409.01980 0.00191 0.00000 0.00000 0.00000 - C 2.21279 -0.10796 -0.39623 -0.02745 -0.04467 0.00617 -1262.64783 -101.68041 -440.21739 -0.02116 0.00000 0.00000 0.00000 - C 5.05487 -0.11988 -0.46267 -0.05045 0.05051 0.02083 57.92706 -495.69478 599.28017 -0.00564 0.00000 0.00000 0.00000 - C 2.90281 1.10939 -0.41296 -0.01028 -0.00335 -0.00210 980.14417 746.16129 -356.78564 0.02387 0.00000 0.00000 0.00000 - C 4.29815 1.15998 -0.37280 0.03116 -0.03056 -0.01530 -1166.58757 -210.16442 -237.69973 -0.01093 0.00000 0.00000 0.00000 - C 6.34040 0.09769 10.64719 -0.00711 0.02668 -0.03432 -364.92159 -189.78466 -1030.42824 -0.00013 0.00000 0.00000 0.00000 - C 0.67501 0.14453 10.25022 -0.01055 0.01080 0.01191 613.92717 -222.20672 1048.66202 0.02205 0.00000 0.00000 0.00000 - C 7.02616 1.33423 10.45593 0.02760 0.01886 -0.00230 265.91409 247.97614 -1082.62380 -0.00830 0.00000 0.00000 0.00000 - C -0.02846 1.37841 10.26896 -0.04036 -0.00543 0.01022 419.01973 721.14660 532.95215 -0.01590 0.00000 0.00000 0.00000 - C 2.16448 2.31627 -0.46650 0.04119 0.00269 0.01982 106.06427 -148.67124 -241.43382 0.00912 0.00000 0.00000 0.00000 - C 4.98989 2.38628 -0.36693 0.03351 -0.02360 -0.00388 -190.89395 620.84708 -101.13196 -0.00265 0.00000 0.00000 0.00000 - C 2.92454 3.52573 -0.35333 -0.04978 0.05627 -0.01341 195.76185 -993.62215 887.76045 -0.01330 0.00000 0.00000 0.00000 - C 4.31205 3.63503 -0.37515 0.01047 -0.05327 -0.00023 -671.66334 437.81564 675.08936 0.02306 0.00000 0.00000 0.00000 - C 6.32503 2.59515 10.46709 0.00505 -0.02256 0.01136 -232.81328 -904.97968 57.50124 -0.00500 0.00000 0.00000 0.00000 - C 0.64986 2.61557 10.23491 0.02266 -0.00454 -0.00425 -447.61559 871.03894 82.15702 0.00803 0.00000 0.00000 0.00000 - C 7.06007 3.81044 10.48704 0.00919 0.00160 0.00201 1062.30454 -406.42537 347.60259 -0.00428 0.00000 0.00000 0.00000 - C -0.00470 3.85419 10.33649 -0.05492 -0.02433 -0.00230 654.64518 99.83864 413.85883 -0.00193 0.00000 0.00000 0.00000 -32 -time= 571.000 (fs) Energy= -186.51791 (Hartree) Temperature= 463.539 (Given Temp.= 642.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.43125 -0.15940 -0.43187 0.02042 0.05108 -0.00606 434.27440 -365.99200 -19.74511 0.01278 0.00000 0.00000 0.00000 - C 0.73530 -0.14761 -0.38677 0.04042 -0.03354 -0.01720 -54.43514 390.67394 -718.89616 0.00939 0.00000 0.00000 0.00000 - C 7.15408 1.11678 -0.53746 -0.02110 -0.05376 0.01682 -558.84381 -61.30462 594.52089 -0.00111 0.00000 0.00000 0.00000 - C 0.02593 1.02099 -0.52957 0.02331 0.06417 0.01723 -376.12931 324.10426 -360.26152 0.01337 0.00000 0.00000 0.00000 - C 2.06389 0.11940 10.35772 0.03558 -0.00195 0.00402 319.00816 -424.81224 -54.59573 0.00846 0.00000 0.00000 0.00000 - C 4.88785 0.16193 10.56082 0.04582 -0.04122 0.00760 -506.07218 804.98551 569.05570 0.00599 0.00000 0.00000 0.00000 - C 2.74819 1.35508 10.40787 0.04222 0.00127 -0.02781 1178.05888 -554.83466 385.75323 -0.01013 0.00000 0.00000 0.00000 - C 4.23414 1.36490 10.41059 -0.06820 0.00329 0.02521 119.79978 21.83556 214.46614 0.00109 0.00000 0.00000 0.00000 - C 6.43767 2.28660 -0.41057 -0.01669 0.07262 0.00256 -227.97172 -990.14709 -599.65371 -0.00939 0.00000 0.00000 0.00000 - C 0.78552 2.26765 -0.43442 -0.05047 0.01799 -0.01235 -472.42725 633.19897 554.91711 -0.01458 0.00000 0.00000 0.00000 - C 7.13717 3.58810 -0.33002 0.02080 -0.07440 -0.02247 22.18663 651.90454 -721.90773 -0.00110 0.00000 0.00000 0.00000 - C 0.05203 3.51884 -0.40434 0.00040 0.00215 0.00958 -348.65008 -485.19194 -354.63923 -0.00941 0.00000 0.00000 0.00000 - C 2.09505 2.59530 10.20049 -0.01409 -0.00605 0.03879 75.66963 -316.29204 309.12153 -0.00339 0.00000 0.00000 0.00000 - C 4.88367 2.58372 10.53697 0.04675 0.01945 -0.00915 507.61877 203.76139 -490.33312 0.00969 0.00000 0.00000 0.00000 - C 2.80197 3.79476 10.46028 -0.00680 0.02280 -0.02345 615.95976 -252.19216 -931.93695 -0.00608 0.00000 0.00000 0.00000 - C 4.22610 3.82738 10.57674 -0.03607 -0.00005 -0.00860 -451.38567 535.22610 398.25108 -0.00010 0.00000 0.00000 0.00000 - C 2.19843 -0.11091 -0.40057 -0.01014 -0.03733 0.00744 -1436.14341 -295.18485 -434.07451 -0.02749 0.00000 0.00000 0.00000 - C 5.05334 -0.12292 -0.45552 -0.04926 0.05293 0.01930 -152.76551 -304.65988 714.67695 -0.00966 0.00000 0.00000 0.00000 - C 2.91263 1.11705 -0.41677 -0.03525 -0.01983 -0.00242 981.25838 765.95308 -381.83505 0.02654 0.00000 0.00000 0.00000 - C 4.28727 1.15649 -0.37593 0.05282 -0.02302 -0.01342 -1087.87406 -348.95728 -313.15440 -0.00791 0.00000 0.00000 0.00000 - C 6.33629 0.09684 10.63497 0.00140 0.02523 -0.03191 -411.54617 -85.58125 -1222.35613 -0.00402 0.00000 0.00000 0.00000 - C 0.68098 0.14266 10.26169 -0.01409 0.01874 0.00985 597.26370 -186.63964 1146.79341 0.01847 0.00000 0.00000 0.00000 - C 7.03011 1.33762 10.44451 0.02327 0.00970 0.00114 394.72709 339.01309 -1141.51541 -0.00478 0.00000 0.00000 0.00000 - C -0.02579 1.38572 10.27496 -0.03850 -0.01215 0.00850 267.41221 730.97829 600.47636 -0.01846 0.00000 0.00000 0.00000 - C 2.16733 2.31483 -0.46819 0.03555 0.00442 0.02117 285.05931 -144.04129 -168.55921 0.00961 0.00000 0.00000 0.00000 - C 4.98931 2.39178 -0.36815 0.02925 -0.03318 -0.00385 -57.84684 549.29088 -122.08606 -0.00634 0.00000 0.00000 0.00000 - C 2.92448 3.51772 -0.34461 -0.05839 0.06537 -0.01561 -5.82547 -800.86982 871.48887 -0.01141 0.00000 0.00000 0.00000 - C 4.30548 3.63736 -0.36811 0.01845 -0.05565 -0.00071 -657.92940 232.48763 704.86395 0.02672 0.00000 0.00000 0.00000 - C 6.32281 2.58474 10.46818 0.01304 -0.00892 0.00955 -222.04367 -1041.52518 108.21537 -0.00205 0.00000 0.00000 0.00000 - C 0.64614 2.62448 10.23559 0.03281 -0.01537 -0.00356 -372.13411 891.47127 67.97337 0.01062 0.00000 0.00000 0.00000 - C 7.07156 3.80626 10.49076 -0.00571 0.00362 0.00138 1149.50860 -418.15782 371.98318 -0.00935 0.00000 0.00000 0.00000 - C -0.00018 3.85420 10.34072 -0.05746 -0.01838 -0.00175 452.21850 1.49926 422.99291 0.00403 0.00000 0.00000 0.00000 -32 -time= 572.000 (fs) Energy= -186.51835 (Hartree) Temperature= 507.127 (Given Temp.= 642.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.43666 -0.16107 -0.43234 0.00669 0.05315 -0.00540 541.21622 -167.10341 -46.32114 0.01242 0.00000 0.00000 0.00000 - C 0.73644 -0.14494 -0.39503 0.03137 -0.03446 -0.01629 114.06079 267.19919 -825.64609 0.01054 0.00000 0.00000 0.00000 - C 7.14734 1.11386 -0.53052 -0.01247 -0.05409 0.01346 -674.56886 -291.73416 693.83461 0.00244 0.00000 0.00000 0.00000 - C 0.02298 1.02710 -0.53261 0.02262 0.06031 0.01855 -295.28970 611.03000 -304.35017 0.00982 0.00000 0.00000 0.00000 - C 2.06874 0.11486 10.35732 0.03670 0.00100 0.00454 484.65786 -453.15162 -40.14850 0.00892 0.00000 0.00000 0.00000 - C 4.88449 0.16862 10.56710 0.04861 -0.04849 0.00535 -336.09597 668.59240 628.15037 0.00749 0.00000 0.00000 0.00000 - C 2.76231 1.34932 10.41073 0.02720 0.00628 -0.02861 1412.43147 -575.72180 286.30952 -0.01104 0.00000 0.00000 0.00000 - C 4.23250 1.36527 10.41390 -0.06170 0.01050 0.02419 -163.18270 36.77283 331.31959 0.00613 0.00000 0.00000 0.00000 - C 6.43457 2.27931 -0.41675 -0.01861 0.08320 0.00460 -309.38061 -729.61799 -617.15014 -0.01010 0.00000 0.00000 0.00000 - C 0.77844 2.27505 -0.42913 -0.04033 0.00955 -0.01502 -708.39535 739.28271 528.92279 -0.01562 0.00000 0.00000 0.00000 - C 7.13828 3.59178 -0.33853 0.01990 -0.08462 -0.02103 111.25265 367.83986 -851.10675 -0.00086 0.00000 0.00000 0.00000 - C 0.04840 3.51385 -0.40765 0.00252 0.01258 0.00958 -363.46825 -499.04047 -330.86037 -0.00664 0.00000 0.00000 0.00000 - C 2.09525 2.59173 10.20537 -0.01004 -0.00648 0.03742 19.59268 -356.85803 487.91588 -0.00878 0.00000 0.00000 0.00000 - C 4.89097 2.58668 10.53145 0.03571 0.01904 -0.00710 729.48637 295.69395 -552.22403 0.00483 0.00000 0.00000 0.00000 - C 2.80814 3.79309 10.44953 -0.01435 0.02015 -0.02018 616.31545 -167.64252 -1075.22249 -0.00056 0.00000 0.00000 0.00000 - C 4.21985 3.83298 10.58055 -0.02296 -0.00539 -0.01019 -625.39226 560.31429 380.72950 -0.00168 0.00000 0.00000 0.00000 - C 2.18296 -0.11558 -0.40480 0.00765 -0.02892 0.00849 -1546.98484 -467.15849 -423.08205 -0.03190 0.00000 0.00000 0.00000 - C 5.04965 -0.12388 -0.44722 -0.04477 0.05178 0.01740 -368.46438 -95.05273 830.17355 -0.01357 0.00000 0.00000 0.00000 - C 2.92141 1.12423 -0.42088 -0.05865 -0.03451 -0.00263 878.45492 718.24838 -410.12535 0.02817 0.00000 0.00000 0.00000 - C 4.27811 1.15186 -0.37978 0.07227 -0.01545 -0.01115 -915.79617 -462.89889 -384.73502 -0.00430 0.00000 0.00000 0.00000 - C 6.33204 0.09701 10.62082 0.01063 0.02255 -0.02877 -425.09769 17.15726 -1415.19348 -0.00813 0.00000 0.00000 0.00000 - C 0.68664 0.14150 10.27412 -0.01709 0.02479 0.00776 565.84636 -116.14075 1242.74513 0.01365 0.00000 0.00000 0.00000 - C 7.03523 1.34158 10.43261 0.01775 -0.00017 0.00462 511.85800 396.09791 -1190.64656 -0.00090 0.00000 0.00000 0.00000 - C -0.02462 1.39286 10.28161 -0.03437 -0.01809 0.00651 117.08400 714.13937 664.87305 -0.02028 0.00000 0.00000 0.00000 - C 2.17182 2.31351 -0.46905 0.02607 0.00639 0.02224 448.99614 -132.16567 -86.88799 0.00914 0.00000 0.00000 0.00000 - C 4.98994 2.39613 -0.36959 0.02407 -0.04087 -0.00381 63.22139 434.81646 -144.10953 -0.00921 0.00000 0.00000 0.00000 - C 2.92195 3.51210 -0.33614 -0.06286 0.07086 -0.01768 -253.22329 -562.07844 846.64782 -0.00906 0.00000 0.00000 0.00000 - C 4.29937 3.63744 -0.36075 0.02465 -0.05491 -0.00127 -610.96907 7.96422 735.23328 0.02872 0.00000 0.00000 0.00000 - C 6.32103 2.57345 10.46971 0.02117 0.00575 0.00759 -177.35479 -1128.53423 153.75542 0.00144 0.00000 0.00000 0.00000 - C 0.64363 2.63317 10.23615 0.04097 -0.02665 -0.00250 -250.89944 868.59086 56.13269 0.01281 0.00000 0.00000 0.00000 - C 7.08336 3.80203 10.49472 -0.02158 0.00591 0.00053 1179.69334 -422.61476 395.45373 -0.01404 0.00000 0.00000 0.00000 - C 0.00212 3.85344 10.34508 -0.05674 -0.01065 -0.00129 230.39573 -76.22576 435.61274 0.01014 0.00000 0.00000 0.00000 -32 -time= 573.000 (fs) Energy= -186.52012 (Hartree) Temperature= 565.296 (Given Temp.= 642.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.44262 -0.16058 -0.43305 -0.00735 0.05020 -0.00412 595.88879 49.83272 -71.42454 0.01155 0.00000 0.00000 0.00000 - C 0.73896 -0.14360 -0.40438 0.01903 -0.03216 -0.01508 252.47084 134.23658 -934.79025 0.01087 0.00000 0.00000 0.00000 - C 7.13974 1.10851 -0.52268 -0.00317 -0.04898 0.01011 -760.19227 -535.03088 784.61205 0.00584 0.00000 0.00000 0.00000 - C 0.02084 1.03607 -0.53502 0.02106 0.05206 0.01980 -213.84711 896.18869 -240.57331 0.00539 0.00000 0.00000 0.00000 - C 2.07537 0.11015 10.35709 0.03491 0.00462 0.00469 663.67313 -470.98988 -22.84620 0.00885 0.00000 0.00000 0.00000 - C 4.88303 0.17357 10.57392 0.04808 -0.05220 0.00257 -146.56738 495.75846 681.37690 0.00809 0.00000 0.00000 0.00000 - C 2.77828 1.34355 10.41253 0.00940 0.01115 -0.02865 1596.36900 -577.13134 179.10499 -0.01054 0.00000 0.00000 0.00000 - C 4.22818 1.36610 10.41840 -0.04884 0.01642 0.02301 -432.41732 83.03495 449.88040 0.01080 0.00000 0.00000 0.00000 - C 6.43054 2.27518 -0.42302 -0.01794 0.08783 0.00612 -403.24126 -412.76374 -627.68757 -0.01055 0.00000 0.00000 0.00000 - C 0.76930 2.28320 -0.42422 -0.02678 0.00049 -0.01739 -913.65965 815.69942 491.06532 -0.01566 0.00000 0.00000 0.00000 - C 7.14029 3.59205 -0.34835 0.01638 -0.08846 -0.01946 200.95426 27.34253 -981.56290 -0.00094 0.00000 0.00000 0.00000 - C 0.04469 3.50915 -0.41071 0.00434 0.02288 0.00908 -370.50822 -470.03684 -306.36430 -0.00289 0.00000 0.00000 0.00000 - C 2.09503 2.58772 10.21207 -0.00519 -0.00616 0.03522 -21.98868 -401.68399 670.15335 -0.01429 0.00000 0.00000 0.00000 - C 4.90013 2.59058 10.52536 0.02155 0.01688 -0.00476 916.21382 390.73050 -609.17464 -0.00051 0.00000 0.00000 0.00000 - C 2.81399 3.79218 10.43740 -0.02233 0.01628 -0.01646 585.51218 -90.45312 -1213.01205 0.00520 0.00000 0.00000 0.00000 - C 4.21232 3.83863 10.58411 -0.00700 -0.01073 -0.01172 -753.07053 564.76122 356.10282 -0.00270 0.00000 0.00000 0.00000 - C 2.16706 -0.12171 -0.40888 0.02530 -0.02015 0.00929 -1589.88859 -612.37624 -407.69362 -0.03392 0.00000 0.00000 0.00000 - C 5.04389 -0.12268 -0.43777 -0.03751 0.04704 0.01509 -576.02128 119.59477 944.27152 -0.01688 0.00000 0.00000 0.00000 - C 2.92814 1.13030 -0.42529 -0.07732 -0.04645 -0.00258 672.80798 607.05405 -441.22859 0.02828 0.00000 0.00000 0.00000 - C 4.27157 1.14635 -0.38429 0.08660 -0.00834 -0.00860 -654.29426 -550.87396 -450.65594 -0.00058 0.00000 0.00000 0.00000 - C 6.32803 0.09815 10.60476 0.01992 0.01883 -0.02496 -400.75190 113.48176 -1605.90604 -0.01220 0.00000 0.00000 0.00000 - C 0.69185 0.14133 10.28748 -0.01926 0.02856 0.00560 521.00257 -16.80532 1336.08984 0.00783 0.00000 0.00000 0.00000 - C 7.04134 1.34572 10.42031 0.01129 -0.01009 0.00799 611.94884 414.66368 -1229.01745 0.00307 0.00000 0.00000 0.00000 - C -0.02484 1.39958 10.28886 -0.02803 -0.02304 0.00436 -22.77445 672.24986 724.82198 -0.02112 0.00000 0.00000 0.00000 - C 2.17763 2.31239 -0.46902 0.01355 0.00847 0.02298 581.26730 -111.53512 3.07922 0.00804 0.00000 0.00000 0.00000 - C 4.99163 2.39895 -0.37126 0.01812 -0.04613 -0.00377 168.21388 282.86044 -167.24835 -0.01073 0.00000 0.00000 0.00000 - C 2.91663 3.50921 -0.32801 -0.06238 0.07281 -0.01949 -531.78918 -289.31788 812.99600 -0.00658 0.00000 0.00000 0.00000 - C 4.29400 3.63519 -0.35310 0.02830 -0.05112 -0.00186 -536.31492 -224.18803 765.64351 0.02876 0.00000 0.00000 0.00000 - C 6.32007 2.56186 10.47165 0.02886 0.02058 0.00555 -96.34954 -1159.10401 193.37150 0.00515 0.00000 0.00000 0.00000 - C 0.64273 2.64115 10.23663 0.04655 -0.03732 -0.00098 -89.62022 797.99307 48.30674 0.01431 0.00000 0.00000 0.00000 - C 7.09482 3.79785 10.49889 -0.03754 0.00842 -0.00056 1145.68582 -418.15688 416.97164 -0.01795 0.00000 0.00000 0.00000 - C 0.00214 3.85219 10.34959 -0.05238 -0.00210 -0.00099 1.28834 -125.03550 451.33798 0.01599 0.00000 0.00000 0.00000 -32 -time= 574.000 (fs) Energy= -186.52288 (Hartree) Temperature= 638.818 (Given Temp.= 641.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.44856 -0.15793 -0.43397 -0.02048 0.04147 -0.00229 594.17784 264.98614 -92.40629 0.01032 0.00000 0.00000 0.00000 - C 0.74242 -0.14355 -0.41482 0.00392 -0.02696 -0.01350 345.54721 4.60090 -1044.91964 0.01035 0.00000 0.00000 0.00000 - C 7.13162 1.10082 -0.51401 0.00613 -0.03769 0.00672 -811.24200 -769.01264 866.24714 0.00898 0.00000 0.00000 0.00000 - C 0.01949 1.04768 -0.53670 0.01859 0.03980 0.02081 -135.22714 1161.05232 -168.59253 0.00037 0.00000 0.00000 0.00000 - C 2.08382 0.10541 10.35705 0.03000 0.00879 0.00447 844.38336 -474.72332 -4.12905 0.00808 0.00000 0.00000 0.00000 - C 4.88353 0.17657 10.58118 0.04426 -0.05189 -0.00072 49.84605 299.11080 725.95044 0.00760 0.00000 0.00000 0.00000 - C 2.79543 1.33797 10.41319 -0.01098 0.01553 -0.02789 1715.11124 -558.44570 66.55544 -0.00841 0.00000 0.00000 0.00000 - C 4.22157 1.36766 10.42409 -0.02960 0.02015 0.02165 -660.76098 156.69651 569.61340 0.01499 0.00000 0.00000 0.00000 - C 6.42555 2.27457 -0.42935 -0.01411 0.08592 0.00718 -499.23297 -61.09007 -632.81820 -0.01080 0.00000 0.00000 0.00000 - C 0.75858 2.29178 -0.41980 -0.01102 -0.00885 -0.01935 -1072.33394 858.10619 441.68738 -0.01459 0.00000 0.00000 0.00000 - C 7.14309 3.58859 -0.35947 0.00986 -0.08536 -0.01773 280.25662 -346.08420 -1112.56279 -0.00157 0.00000 0.00000 0.00000 - C 0.04099 3.50518 -0.41354 0.00575 0.03260 0.00808 -370.47546 -396.34061 -283.04258 0.00157 0.00000 0.00000 0.00000 - C 2.09458 2.58324 10.22059 0.00003 -0.00497 0.03205 -45.09796 -447.65616 852.50645 -0.01954 0.00000 0.00000 0.00000 - C 4.91066 2.59540 10.51876 0.00543 0.01327 -0.00211 1052.80383 481.55803 -659.46118 -0.00594 0.00000 0.00000 0.00000 - C 2.81919 3.79192 10.42397 -0.02997 0.01143 -0.01223 519.82366 -25.97144 -1342.73496 0.01084 0.00000 0.00000 0.00000 - C 4.20412 3.84410 10.58735 0.01066 -0.01573 -0.01314 -820.00213 547.22045 324.04327 -0.00311 0.00000 0.00000 0.00000 - C 2.15145 -0.12899 -0.41277 0.04216 -0.01120 0.00983 -1561.34838 -728.03202 -388.49527 -0.03329 0.00000 0.00000 0.00000 - C 5.03626 -0.11943 -0.42722 -0.02798 0.03879 0.01236 -763.43755 324.81213 1054.91035 -0.01913 0.00000 0.00000 0.00000 - C 2.93192 1.13470 -0.43003 -0.08842 -0.05530 -0.00217 378.45073 440.24891 -473.98911 0.02637 0.00000 0.00000 0.00000 - C 4.26837 1.14021 -0.38938 0.09296 -0.00171 -0.00596 -319.75736 -613.46232 -509.39047 0.00280 0.00000 0.00000 0.00000 - C 6.32467 0.10013 10.58685 0.02847 0.01428 -0.02041 -336.19268 198.86729 -1791.09095 -0.01600 0.00000 0.00000 0.00000 - C 0.69650 0.14237 10.30174 -0.02044 0.02985 0.00328 465.13557 103.33201 1425.87217 0.00136 0.00000 0.00000 0.00000 - C 7.04825 1.34965 10.40776 0.00415 -0.01939 0.01111 690.03784 392.42290 -1255.95884 0.00687 0.00000 0.00000 0.00000 - C -0.02627 1.40566 10.29665 -0.01967 -0.02692 0.00207 -142.70198 607.87981 779.11802 -0.02082 0.00000 0.00000 0.00000 - C 2.18431 2.31158 -0.46802 -0.00092 0.01045 0.02332 667.38864 -81.17377 100.60899 0.00677 0.00000 0.00000 0.00000 - C 4.99416 2.39997 -0.37318 0.01149 -0.04870 -0.00367 253.29731 101.38174 -191.49722 -0.01056 0.00000 0.00000 0.00000 - C 2.90841 3.50926 -0.32031 -0.05661 0.07120 -0.02101 -822.40354 4.85867 770.63678 -0.00422 0.00000 0.00000 0.00000 - C 4.28957 3.63068 -0.34514 0.02886 -0.04451 -0.00248 -442.96316 -451.88392 795.64503 0.02664 0.00000 0.00000 0.00000 - C 6.32028 2.55057 10.47391 0.03544 0.03472 0.00354 21.12046 -1129.24886 226.46484 0.00876 0.00000 0.00000 0.00000 - C 0.64377 2.64794 10.23710 0.04901 -0.04626 0.00104 103.13185 679.31879 46.53572 0.01491 0.00000 0.00000 0.00000 - C 7.10525 3.79382 10.50324 -0.05263 0.01099 -0.00189 1043.25050 -403.17750 435.23385 -0.02078 0.00000 0.00000 0.00000 - C -0.00007 3.85079 10.35429 -0.04421 0.00620 -0.00098 -220.58550 -140.15106 469.45980 0.02118 0.00000 0.00000 0.00000 -32 -time= 575.000 (fs) Energy= -186.52557 (Hartree) Temperature= 723.724 (Given Temp.= 641.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.45393 -0.15339 -0.43504 -0.03195 0.02698 -0.00008 536.82408 453.81591 -106.70371 0.00883 0.00000 0.00000 0.00000 - C 0.74621 -0.14465 -0.42636 -0.01279 -0.01956 -0.01152 379.23740 -109.38902 -1153.84595 0.00898 0.00000 0.00000 0.00000 - C 7.12337 1.09115 -0.50464 0.01511 -0.02028 0.00323 -825.46345 -966.78237 937.61861 0.01181 0.00000 0.00000 0.00000 - C 0.01886 1.06155 -0.53759 0.01518 0.02419 0.02140 -63.18142 1387.17572 -88.76354 -0.00488 0.00000 0.00000 0.00000 - C 2.09395 0.10080 10.35720 0.02198 0.01335 0.00398 1013.27262 -460.98008 14.61715 0.00660 0.00000 0.00000 0.00000 - C 4.88592 0.17751 10.58877 0.03774 -0.04759 -0.00443 239.81243 94.07452 758.85702 0.00600 0.00000 0.00000 0.00000 - C 2.81296 1.33276 10.41271 -0.03335 0.01922 -0.02632 1753.51760 -520.30580 -48.31712 -0.00467 0.00000 0.00000 0.00000 - C 4.21338 1.37016 10.43099 -0.00455 0.02126 0.02012 -818.89043 249.83316 689.54389 0.01868 0.00000 0.00000 0.00000 - C 6.41971 2.27757 -0.43569 -0.00716 0.07761 0.00789 -583.75763 299.93307 -633.74895 -0.01078 0.00000 0.00000 0.00000 - C 0.74685 2.30041 -0.41598 0.00580 -0.01776 -0.02072 -1172.15880 863.09894 381.57821 -0.01243 0.00000 0.00000 0.00000 - C 7.14645 3.58134 -0.37190 0.00074 -0.07542 -0.01568 335.90949 -724.90732 -1242.75658 -0.00281 0.00000 0.00000 0.00000 - C 0.03735 3.50240 -0.41617 0.00676 0.04125 0.00664 -364.45832 -277.84199 -262.83031 0.00631 0.00000 0.00000 0.00000 - C 2.09410 2.57833 10.23090 0.00526 -0.00296 0.02793 -47.23309 -490.86403 1030.50755 -0.02411 0.00000 0.00000 0.00000 - C 4.92194 2.60102 10.51175 -0.01120 0.00862 0.00081 1127.92000 561.64195 -701.06199 -0.01112 0.00000 0.00000 0.00000 - C 2.82338 3.79213 10.40936 -0.03626 0.00589 -0.00743 418.57167 21.16259 -1461.02341 0.01594 0.00000 0.00000 0.00000 - C 4.19597 3.84918 10.59020 0.02855 -0.02017 -0.01450 -815.45834 507.67046 284.42142 -0.00296 0.00000 0.00000 0.00000 - C 2.13685 -0.13710 -0.41643 0.05741 -0.00194 0.01007 -1460.07499 -811.53090 -366.10118 -0.02997 0.00000 0.00000 0.00000 - C 5.02706 -0.11438 -0.41563 -0.01672 0.02717 0.00918 -919.79681 505.25229 1159.52600 -0.01996 0.00000 0.00000 0.00000 - C 2.93215 1.13698 -0.43509 -0.09020 -0.06097 -0.00133 22.56633 227.73904 -506.66357 0.02217 0.00000 0.00000 0.00000 - C 4.26895 1.13370 -0.39498 0.08936 0.00471 -0.00328 58.23615 -651.09815 -559.87005 0.00555 0.00000 0.00000 0.00000 - C 6.32234 0.10283 10.56718 0.03557 0.00911 -0.01509 -232.21483 269.22475 -1966.26364 -0.01932 0.00000 0.00000 0.00000 - C 0.70051 0.14472 10.31684 -0.02056 0.02876 0.00085 401.55937 234.92079 1510.38570 -0.00535 0.00000 0.00000 0.00000 - C 7.05566 1.35295 10.39504 -0.00345 -0.02734 0.01387 741.75519 329.69697 -1271.06246 0.01025 0.00000 0.00000 0.00000 - C -0.02860 1.41090 10.30492 -0.00968 -0.02980 -0.00028 -233.14506 523.92020 826.47529 -0.01928 0.00000 0.00000 0.00000 - C 2.19127 2.31117 -0.46597 -0.01616 0.01202 0.02321 696.51777 -40.90133 204.41403 0.00569 0.00000 0.00000 0.00000 - C 4.99730 2.39897 -0.37534 0.00420 -0.04847 -0.00348 314.49745 -99.93863 -216.54613 -0.00871 0.00000 0.00000 0.00000 - C 2.89738 3.51233 -0.31311 -0.04563 0.06593 -0.02220 -1102.98338 306.75721 719.77561 -0.00210 0.00000 0.00000 0.00000 - C 4.28615 3.62405 -0.33689 0.02622 -0.03547 -0.00309 -342.63252 -662.86100 824.55808 0.02229 0.00000 0.00000 0.00000 - C 6.32200 2.54019 10.47644 0.04023 0.04736 0.00160 172.31378 -1038.07354 252.69025 0.01187 0.00000 0.00000 0.00000 - C 0.64692 2.65311 10.23763 0.04789 -0.05229 0.00357 315.87828 516.95487 53.26403 0.01445 0.00000 0.00000 0.00000 - C 7.11397 3.79005 10.50773 -0.06584 0.01347 -0.00358 871.90911 -376.59127 448.78931 -0.02232 0.00000 0.00000 0.00000 - C -0.00426 3.84958 10.35917 -0.03246 0.01312 -0.00115 -418.84965 -120.80699 488.53640 0.02532 0.00000 0.00000 0.00000 -32 -time= 576.000 (fs) Energy= -186.52662 (Hartree) Temperature= 810.511 (Given Temp.= 641.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.45821 -0.14749 -0.43616 -0.04157 0.00780 0.00231 427.68949 590.21685 -112.25668 0.00713 0.00000 0.00000 0.00000 - C 0.74965 -0.14662 -0.43895 -0.02956 -0.01069 -0.00915 343.57083 -197.58504 -1258.93869 0.00672 0.00000 0.00000 0.00000 - C 7.11535 1.08015 -0.49467 0.02373 0.00209 -0.00040 -801.69916 -1099.83068 997.00524 0.01422 0.00000 0.00000 0.00000 - C 0.01884 1.07712 -0.53761 0.01079 0.00606 0.02142 -1.99118 1557.25718 -2.46387 -0.00988 0.00000 0.00000 0.00000 - C 2.10551 0.09653 10.35752 0.01127 0.01809 0.00328 1155.75856 -426.91401 32.14263 0.00461 0.00000 0.00000 0.00000 - C 4.89004 0.17648 10.59654 0.02940 -0.04000 -0.00840 411.34250 -102.89061 777.08870 0.00345 0.00000 0.00000 0.00000 - C 2.82994 1.32812 10.41109 -0.05654 0.02203 -0.02401 1697.76129 -464.27506 -162.17489 0.00034 0.00000 0.00000 0.00000 - C 4.20460 1.37368 10.43907 0.02454 0.01991 0.01842 -878.07682 352.06767 808.36219 0.02178 0.00000 0.00000 0.00000 - C 6.41329 2.28400 -0.44200 0.00217 0.06354 0.00840 -642.56863 643.25727 -631.24694 -0.01033 0.00000 0.00000 0.00000 - C 0.73481 2.30871 -0.41286 0.02255 -0.02533 -0.02143 -1204.74688 829.94312 312.39080 -0.00934 0.00000 0.00000 0.00000 - C 7.15000 3.57054 -0.38560 -0.01004 -0.05944 -0.01320 355.40212 -1079.69269 -1369.80214 -0.00445 0.00000 0.00000 0.00000 - C 0.03381 3.50124 -0.41865 0.00738 0.04811 0.00480 -353.60013 -116.68044 -247.54347 0.01081 0.00000 0.00000 0.00000 - C 2.09383 2.57306 10.24289 0.01013 -0.00028 0.02279 -27.28081 -527.33874 1199.01752 -0.02761 0.00000 0.00000 0.00000 - C 4.93329 2.60727 10.50443 -0.02664 0.00340 0.00396 1135.47050 625.53841 -731.85610 -0.01568 0.00000 0.00000 0.00000 - C 2.82623 3.79261 10.39372 -0.04009 0.00001 -0.00211 285.40246 47.13139 -1563.74606 0.02010 0.00000 0.00000 0.00000 - C 4.18862 3.85365 10.59256 0.04500 -0.02387 -0.01586 -734.32166 447.00300 236.86922 -0.00237 0.00000 0.00000 0.00000 - C 2.12397 -0.14570 -0.41984 0.06985 0.00783 0.01000 -1288.12554 -859.32537 -341.31807 -0.02419 0.00000 0.00000 0.00000 - C 5.01671 -0.10793 -0.40308 -0.00405 0.01243 0.00568 -1035.44947 644.97027 1254.92127 -0.01917 0.00000 0.00000 0.00000 - C 2.92856 1.13678 -0.44046 -0.08274 -0.06339 -0.00005 -358.35298 -19.40556 -537.02635 0.01573 0.00000 0.00000 0.00000 - C 4.27335 1.12708 -0.40099 0.07557 0.01127 -0.00073 439.55520 -662.88224 -601.09864 0.00764 0.00000 0.00000 0.00000 - C 6.32142 0.10604 10.54592 0.04061 0.00359 -0.00897 -92.87004 320.93749 -2126.07039 -0.02199 0.00000 0.00000 0.00000 - C 0.70386 0.14840 10.33272 -0.01977 0.02545 -0.00173 334.06286 368.18651 1587.61703 -0.01185 0.00000 0.00000 0.00000 - C 7.06330 1.35525 10.38230 -0.01113 -0.03325 0.01618 763.29860 229.98518 -1274.31038 0.01309 0.00000 0.00000 0.00000 - C -0.03146 1.41513 10.31357 0.00152 -0.03163 -0.00259 -285.51037 423.27025 865.55502 -0.01657 0.00000 0.00000 0.00000 - C 2.19789 2.31125 -0.46285 -0.03094 0.01285 0.02259 662.01168 7.99727 312.64414 0.00499 0.00000 0.00000 0.00000 - C 5.00078 2.39587 -0.37776 -0.00355 -0.04553 -0.00319 347.63370 -310.08973 -241.87232 -0.00554 0.00000 0.00000 0.00000 - C 2.88388 3.51834 -0.30650 -0.03011 0.05682 -0.02294 -1350.02408 600.95923 660.82353 -0.00017 0.00000 0.00000 0.00000 - C 4.28366 3.61559 -0.32838 0.02076 -0.02446 -0.00377 -248.30262 -845.39852 851.63032 0.01583 0.00000 0.00000 0.00000 - C 6.32551 2.53131 10.47916 0.04258 0.05782 -0.00027 351.10328 -888.09755 271.74343 0.01416 0.00000 0.00000 0.00000 - C 0.65227 2.65632 10.23834 0.04300 -0.05478 0.00663 534.08583 320.70131 70.97441 0.01298 0.00000 0.00000 0.00000 - C 7.12032 3.78668 10.51228 -0.07616 0.01576 -0.00561 635.54293 -337.89004 455.47928 -0.02250 0.00000 0.00000 0.00000 - C -0.01002 3.84887 10.36425 -0.01780 0.01774 -0.00156 -576.77149 -71.12613 507.46024 0.02806 0.00000 0.00000 0.00000 -32 -time= 577.000 (fs) Energy= -186.52456 (Hartree) Temperature= 886.473 (Given Temp.= 640.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46093 -0.14098 -0.43724 -0.04927 -0.01393 0.00460 271.92076 651.08430 -107.84145 0.00513 0.00000 0.00000 0.00000 - C 0.75199 -0.14914 -0.45252 -0.04436 -0.00116 -0.00640 234.64136 -252.15771 -1357.07307 0.00349 0.00000 0.00000 0.00000 - C 7.10796 1.06872 -0.48424 0.03190 0.02724 -0.00413 -739.11484 -1142.84044 1042.26150 0.01598 0.00000 0.00000 0.00000 - C 0.01927 1.09368 -0.53673 0.00547 -0.01358 0.02073 43.53837 1656.34615 88.01152 -0.01408 0.00000 0.00000 0.00000 - C 2.11809 0.09282 10.35799 -0.00145 0.02281 0.00248 1257.93948 -370.46354 47.46082 0.00249 0.00000 0.00000 0.00000 - C 4.89559 0.17371 10.60432 0.02037 -0.03004 -0.01249 555.14615 -276.99966 778.13338 0.00026 0.00000 0.00000 0.00000 - C 2.84533 1.32419 10.40837 -0.07843 0.02392 -0.02107 1538.51355 -392.91309 -271.48248 0.00598 0.00000 0.00000 0.00000 - C 4.19645 1.37821 10.44832 0.05463 0.01658 0.01652 -815.66059 452.93967 924.38273 0.02415 0.00000 0.00000 0.00000 - C 6.40665 2.29343 -0.44826 0.01261 0.04488 0.00884 -663.70024 942.48997 -625.53947 -0.00925 0.00000 0.00000 0.00000 - C 0.72315 2.31633 -0.41050 0.03822 -0.03052 -0.02138 -1166.14004 761.89352 236.37773 -0.00562 0.00000 0.00000 0.00000 - C 7.15330 3.55672 -0.40050 -0.02096 -0.03866 -0.01020 329.65848 -1382.14003 -1490.33458 -0.00607 0.00000 0.00000 0.00000 - C 0.03042 3.50205 -0.42104 0.00772 0.05240 0.00261 -339.04993 81.41347 -238.98481 0.01457 0.00000 0.00000 0.00000 - C 2.09397 2.56752 10.25641 0.01428 0.00290 0.01683 14.26642 -553.36640 1351.95939 -0.02970 0.00000 0.00000 0.00000 - C 4.94405 2.61397 10.49694 -0.03937 -0.00213 0.00729 1076.25676 669.41990 -749.66229 -0.01930 0.00000 0.00000 0.00000 - C 2.82752 3.79310 10.37726 -0.04042 -0.00574 0.00380 129.18905 49.40311 -1646.48373 0.02292 0.00000 0.00000 0.00000 - C 4.18284 3.85732 10.59437 0.05827 -0.02677 -0.01741 -578.52989 367.08176 180.85526 -0.00152 0.00000 0.00000 0.00000 - C 2.11343 -0.15436 -0.42299 0.07784 0.01838 0.00951 -1053.28647 -866.68649 -315.16381 -0.01641 0.00000 0.00000 0.00000 - C 5.00569 -0.10065 -0.38970 0.00952 -0.00503 0.00200 -1101.45062 728.00187 1338.06089 -0.01681 0.00000 0.00000 0.00000 - C 2.92131 1.13390 -0.44609 -0.06798 -0.06243 0.00155 -725.42094 -288.59578 -562.63198 0.00739 0.00000 0.00000 0.00000 - C 4.28115 1.12061 -0.40732 0.05319 0.01811 0.00166 780.09034 -646.45066 -632.60671 0.00935 0.00000 0.00000 0.00000 - C 6.32216 0.10955 10.52328 0.04305 -0.00211 -0.00216 74.58546 351.25986 -2264.36548 -0.02389 0.00000 0.00000 0.00000 - C 0.70652 0.15333 10.34927 -0.01827 0.02017 -0.00449 266.12538 493.27566 1655.11305 -0.01764 0.00000 0.00000 0.00000 - C 7.07082 1.35625 10.36964 -0.01846 -0.03655 0.01806 752.17730 100.11855 -1265.99196 0.01524 0.00000 0.00000 0.00000 - C -0.03438 1.41823 10.32253 0.01319 -0.03257 -0.00478 -292.54644 309.35611 895.33426 -0.01288 0.00000 0.00000 0.00000 - C 2.20352 2.31188 -0.45862 -0.04427 0.01269 0.02145 562.25612 62.76335 422.91637 0.00454 0.00000 0.00000 0.00000 - C 5.00427 2.39069 -0.38043 -0.01155 -0.03994 -0.00281 348.97794 -517.41008 -266.85105 -0.00170 0.00000 0.00000 0.00000 - C 2.86847 3.52703 -0.30055 -0.01112 0.04374 -0.02314 -1541.13826 869.75122 594.83193 0.00180 0.00000 0.00000 0.00000 - C 4.28194 3.60570 -0.31962 0.01324 -0.01219 -0.00450 -172.18941 -988.78862 875.76822 0.00767 0.00000 0.00000 0.00000 - C 6.33099 2.52445 10.48199 0.04194 0.06549 -0.00205 547.83992 -685.26983 283.36582 0.01540 0.00000 0.00000 0.00000 - C 0.65968 2.65736 10.23936 0.03447 -0.05342 0.01013 741.23068 103.99638 102.31841 0.01072 0.00000 0.00000 0.00000 - C 7.12375 3.78380 10.51681 -0.08247 0.01779 -0.00808 343.20131 -287.12474 453.15259 -0.02134 0.00000 0.00000 0.00000 - C -0.01682 3.84888 10.36949 -0.00148 0.01968 -0.00208 -679.32714 0.61223 524.70902 0.02910 0.00000 0.00000 0.00000 -32 -time= 578.000 (fs) Energy= -186.51878 (Hartree) Temperature= 940.920 (Given Temp.= 640.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46169 -0.13476 -0.43818 -0.05487 -0.03544 0.00650 75.80613 621.37175 -93.36319 0.00269 0.00000 0.00000 0.00000 - C 0.75257 -0.15183 -0.46697 -0.05513 0.00840 -0.00331 57.62769 -268.38201 -1445.09371 -0.00068 0.00000 0.00000 0.00000 - C 7.10159 1.05793 -0.47353 0.03911 0.05207 -0.00779 -637.42198 -1078.93368 1071.39856 0.01682 0.00000 0.00000 0.00000 - C 0.01996 1.11042 -0.53494 -0.00054 -0.03359 0.01936 68.60611 1673.18007 179.45868 -0.01694 0.00000 0.00000 0.00000 - C 2.13117 0.08992 10.35859 -0.01533 0.02711 0.00166 1308.18346 -290.66193 59.94039 0.00075 0.00000 0.00000 0.00000 - C 4.90225 0.16954 10.61192 0.01185 -0.01881 -0.01654 666.13884 -416.41032 760.09945 -0.00313 0.00000 0.00000 0.00000 - C 2.85808 1.32110 10.40464 -0.09582 0.02497 -0.01759 1275.93148 -309.38922 -372.81689 0.01146 0.00000 0.00000 0.00000 - C 4.19023 1.38364 10.45867 0.08160 0.01183 0.01437 -621.30462 543.32458 1035.55114 0.02551 0.00000 0.00000 0.00000 - C 6.40025 2.30517 -0.45442 0.02251 0.02293 0.00931 -640.16600 1174.43852 -616.31155 -0.00730 0.00000 0.00000 0.00000 - C 0.71258 2.32300 -0.40893 0.05196 -0.03240 -0.02062 -1056.87390 667.04170 156.46164 -0.00160 0.00000 0.00000 0.00000 - C 7.15586 3.54065 -0.41650 -0.03037 -0.01444 -0.00668 255.83378 -1607.50013 -1600.37917 -0.00705 0.00000 0.00000 0.00000 - C 0.02720 3.50512 -0.42342 0.00785 0.05330 0.00018 -321.61695 306.56650 -238.77571 0.01715 0.00000 0.00000 0.00000 - C 2.09473 2.56186 10.27124 0.01753 0.00637 0.01017 75.26894 -565.93047 1483.58074 -0.03004 0.00000 0.00000 0.00000 - C 4.95363 2.62087 10.48941 -0.04813 -0.00770 0.01069 958.05136 690.41009 -752.55291 -0.02172 0.00000 0.00000 0.00000 - C 2.82716 3.79337 10.36022 -0.03661 -0.01093 0.01025 -35.87426 27.35622 -1704.36229 0.02410 0.00000 0.00000 0.00000 - C 4.17926 3.86002 10.59553 0.06693 -0.02875 -0.01931 -358.13667 270.37800 115.26672 -0.00060 0.00000 0.00000 0.00000 - C 2.10572 -0.16264 -0.42588 0.07969 0.02986 0.00854 -771.47555 -827.84373 -289.19987 -0.00740 0.00000 0.00000 0.00000 - C 4.99459 -0.09326 -0.37564 0.02347 -0.02433 -0.00171 -1110.57751 739.38212 1406.35719 -0.01309 0.00000 0.00000 0.00000 - C 2.91086 1.12824 -0.45190 -0.04887 -0.05774 0.00338 -1045.31183 -565.44937 -581.41498 -0.00224 0.00000 0.00000 0.00000 - C 4.29155 1.11462 -0.41386 0.02524 0.02502 0.00385 1039.91563 -598.86807 -654.05960 0.01102 0.00000 0.00000 0.00000 - C 6.32476 0.11313 10.49953 0.04257 -0.00768 0.00500 259.91248 358.10146 -2375.10684 -0.02493 0.00000 0.00000 0.00000 - C 0.70852 0.15934 10.36637 -0.01634 0.01328 -0.00747 200.80982 600.67332 1710.21330 -0.02235 0.00000 0.00000 0.00000 - C 7.07790 1.35575 10.35718 -0.02484 -0.03684 0.01958 707.86774 -49.90908 -1246.52756 0.01662 0.00000 0.00000 0.00000 - C -0.03688 1.42008 10.33168 0.02440 -0.03259 -0.00674 -249.89518 185.56023 915.15647 -0.00847 0.00000 0.00000 0.00000 - C 2.20752 2.31307 -0.45329 -0.05525 0.01125 0.01978 400.32737 119.22088 532.42155 0.00401 0.00000 0.00000 0.00000 - C 5.00743 2.38360 -0.38334 -0.01926 -0.03198 -0.00228 315.77380 -709.45169 -290.79314 0.00204 0.00000 0.00000 0.00000 - C 2.85189 3.53797 -0.29532 0.01003 0.02663 -0.02268 -1657.23539 1093.65646 523.57457 0.00411 0.00000 0.00000 0.00000 - C 4.28070 3.59486 -0.31066 0.00462 0.00046 -0.00535 -123.93073 -1084.64564 895.88296 -0.00156 0.00000 0.00000 0.00000 - C 6.33849 2.52006 10.48486 0.03801 0.06988 -0.00379 749.68275 -439.15044 287.30452 0.01553 0.00000 0.00000 0.00000 - C 0.66888 2.65619 10.24086 0.02286 -0.04862 0.01389 920.15234 -117.16108 149.60898 0.00798 0.00000 0.00000 0.00000 - C 7.12385 3.78156 10.52121 -0.08365 0.01958 -0.01101 9.96606 -224.80486 439.18255 -0.01896 0.00000 0.00000 0.00000 - C -0.02398 3.84972 10.37489 0.01492 0.01897 -0.00259 -716.03524 83.82982 539.29796 0.02825 0.00000 0.00000 0.00000 -32 -time= 579.000 (fs) Energy= -186.50985 (Hartree) Temperature= 970.250 (Given Temp.= 640.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.46016 -0.12978 -0.43888 -0.05772 -0.05350 0.00791 -152.63744 497.82430 -69.99655 -0.00034 0.00000 0.00000 0.00000 - C 0.75084 -0.15427 -0.48217 -0.06036 0.01754 0.00017 -172.70229 -244.18327 -1519.83554 -0.00556 0.00000 0.00000 0.00000 - C 7.09660 1.04889 -0.46270 0.04446 0.07312 -0.01132 -499.08330 -904.42415 1083.35387 0.01635 0.00000 0.00000 0.00000 - C 0.02065 1.12643 -0.53225 -0.00687 -0.05286 0.01735 69.18190 1601.60041 268.59323 -0.01807 0.00000 0.00000 0.00000 - C 2.14415 0.08803 10.35928 -0.02937 0.03038 0.00094 1298.33933 -188.44852 69.34485 -0.00018 0.00000 0.00000 0.00000 - C 4.90969 0.16441 10.61914 0.00479 -0.00720 -0.02053 744.10838 -513.29396 722.03503 -0.00626 0.00000 0.00000 0.00000 - C 2.86733 1.31893 10.40002 -0.10502 0.02544 -0.01353 924.98985 -216.98637 -462.85469 0.01596 0.00000 0.00000 0.00000 - C 4.18720 1.38980 10.47007 0.10089 0.00611 0.01175 -302.93348 616.06059 1139.54056 0.02551 0.00000 0.00000 0.00000 - C 6.39453 2.31837 -0.46045 0.03027 -0.00114 0.00987 -572.02293 1320.49373 -603.01557 -0.00430 0.00000 0.00000 0.00000 - C 0.70376 2.32859 -0.40817 0.06299 -0.03036 -0.01919 -881.91184 558.24125 75.85444 0.00238 0.00000 0.00000 0.00000 - C 7.15724 3.52329 -0.43346 -0.03686 0.01187 -0.00276 138.34101 -1735.92677 -1695.88523 -0.00682 0.00000 0.00000 0.00000 - C 0.02418 3.51056 -0.42590 0.00770 0.05022 -0.00240 -302.01292 544.43865 -248.18689 0.01833 0.00000 0.00000 0.00000 - C 2.09625 2.55624 10.28713 0.01964 0.00992 0.00311 152.41181 -562.81234 1588.62418 -0.02836 0.00000 0.00000 0.00000 - C 4.96158 2.62774 10.48202 -0.05216 -0.01328 0.01410 795.07909 686.85605 -739.13104 -0.02273 0.00000 0.00000 0.00000 - C 2.82524 3.79320 10.34289 -0.02872 -0.01496 0.01723 -191.93812 -17.62288 -1732.76480 0.02340 0.00000 0.00000 0.00000 - C 4.17835 3.86163 10.59591 0.07014 -0.02976 -0.02165 -90.67372 160.33966 38.45800 0.00027 0.00000 0.00000 0.00000 - C 2.10104 -0.17001 -0.42854 0.07423 0.04217 0.00692 -467.46273 -736.54928 -265.41709 0.00198 0.00000 0.00000 0.00000 - C 4.98400 -0.08658 -0.36106 0.03699 -0.04413 -0.00531 -1058.12102 667.70840 1458.00316 -0.00840 0.00000 0.00000 0.00000 - C 2.89790 1.11991 -0.45782 -0.02835 -0.04909 0.00533 -1295.49096 -832.93938 -591.69318 -0.01230 0.00000 0.00000 0.00000 - C 4.30345 1.10944 -0.42051 -0.00483 0.03112 0.00578 1190.07860 -518.41060 -665.40298 0.01280 0.00000 0.00000 0.00000 - C 6.32927 0.11654 10.47499 0.03896 -0.01295 0.01245 450.49780 340.71486 -2453.80805 -0.02501 0.00000 0.00000 0.00000 - C 0.70993 0.16616 10.38387 -0.01411 0.00504 -0.01070 140.25872 681.93864 1750.30666 -0.02566 0.00000 0.00000 0.00000 - C 7.08422 1.35367 10.34501 -0.02968 -0.03392 0.02086 632.69894 -207.53326 -1216.34245 0.01710 0.00000 0.00000 0.00000 - C -0.03846 1.42064 10.34093 0.03411 -0.03168 -0.00840 -157.38973 55.78318 924.98653 -0.00364 0.00000 0.00000 0.00000 - C 2.20936 2.31479 -0.44691 -0.06331 0.00846 0.01764 183.89258 171.69460 638.11720 0.00302 0.00000 0.00000 0.00000 - C 5.00990 2.37486 -0.38647 -0.02609 -0.02192 -0.00165 247.69255 -874.24302 -312.77959 0.00499 0.00000 0.00000 0.00000 - C 2.83505 3.55049 -0.29082 0.03187 0.00582 -0.02155 -1684.48173 1251.97073 449.68077 0.00689 0.00000 0.00000 0.00000 - C 4.27961 3.58358 -0.30155 -0.00403 0.01264 -0.00630 -109.64981 -1128.21660 910.73878 -0.01095 0.00000 0.00000 0.00000 - C 6.34791 2.51844 10.48770 0.03073 0.07066 -0.00563 941.57998 -162.58394 283.23847 0.01467 0.00000 0.00000 0.00000 - C 0.67943 2.65291 10.24300 0.00903 -0.04110 0.01774 1055.24528 -327.32763 214.38592 0.00509 0.00000 0.00000 0.00000 - C 7.12043 3.78004 10.52532 -0.07889 0.02122 -0.01441 -342.76606 -151.58372 410.99015 -0.01555 0.00000 0.00000 0.00000 - C -0.03081 3.85139 10.38040 0.02963 0.01616 -0.00287 -683.11776 167.42064 550.86185 0.02540 0.00000 0.00000 0.00000 -32 -time= 580.000 (fs) Energy= -186.49921 (Hartree) Temperature= 978.836 (Given Temp.= 639.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.45614 -0.12687 -0.43927 -0.05703 -0.06518 0.00876 -401.85515 291.64483 -39.50434 -0.00413 0.00000 0.00000 0.00000 - C 0.74651 -0.15607 -0.49795 -0.05930 0.02588 0.00409 -433.83329 -179.73187 -1578.22725 -0.01072 0.00000 0.00000 0.00000 - C 7.09329 1.04258 -0.45192 0.04671 0.08723 -0.01458 -331.06128 -631.35497 1077.56353 0.01424 0.00000 0.00000 0.00000 - C 0.02108 1.14084 -0.52873 -0.01299 -0.06993 0.01484 42.92330 1440.99127 352.03497 -0.01743 0.00000 0.00000 0.00000 - C 2.15640 0.08735 10.36004 -0.04264 0.03214 0.00033 1224.93794 -67.73909 75.89064 -0.00006 0.00000 0.00000 0.00000 - C 4.91762 0.15877 10.62577 -0.00032 0.00414 -0.02449 793.15772 -563.58185 663.40436 -0.00881 0.00000 0.00000 0.00000 - C 2.87252 1.31775 10.39464 -0.10316 0.02557 -0.00876 518.26553 -118.18191 -537.98003 0.01886 0.00000 0.00000 0.00000 - C 4.18831 1.39646 10.48240 0.10896 -0.00043 0.00835 110.52266 665.73058 1233.17652 0.02387 0.00000 0.00000 0.00000 - C 6.38986 2.33204 -0.46630 0.03457 -0.02618 0.01060 -466.66371 1366.92919 -584.93173 -0.00024 0.00000 0.00000 0.00000 - C 0.69725 2.33311 -0.40819 0.07064 -0.02468 -0.01725 -650.67923 451.92809 -2.19071 0.00599 0.00000 0.00000 0.00000 - C 7.15713 3.50576 -0.45120 -0.03945 0.03918 0.00135 -11.67062 -1753.29675 -1773.47833 -0.00512 0.00000 0.00000 0.00000 - C 0.02137 3.51833 -0.42859 0.00720 0.04285 -0.00502 -281.26806 777.23968 -268.06617 0.01821 0.00000 0.00000 0.00000 - C 2.09866 2.55081 10.30376 0.02051 0.01341 -0.00402 241.12005 -542.86276 1663.25812 -0.02452 0.00000 0.00000 0.00000 - C 4.96764 2.63431 10.47493 -0.05128 -0.01870 0.01741 606.09204 657.55034 -708.50960 -0.02213 0.00000 0.00000 0.00000 - C 2.82204 3.79238 10.32561 -0.01745 -0.01730 0.02472 -320.44745 -81.37114 -1727.53016 0.02071 0.00000 0.00000 0.00000 - C 4.18036 3.86204 10.59540 0.06788 -0.02962 -0.02444 201.44279 41.11142 -51.43956 0.00099 0.00000 0.00000 0.00000 - C 2.09932 -0.17588 -0.43100 0.06145 0.05468 0.00459 -172.74819 -587.40710 -246.66667 0.01102 0.00000 0.00000 0.00000 - C 4.97457 -0.08150 -0.34614 0.04882 -0.06235 -0.00871 -943.30605 507.64308 1492.10865 -0.00319 0.00000 0.00000 0.00000 - C 2.88325 1.10919 -0.46374 -0.00855 -0.03644 0.00738 -1465.29276 -1072.18409 -592.31773 -0.02182 0.00000 0.00000 0.00000 - C 4.31561 1.10536 -0.42718 -0.03372 0.03506 0.00747 1215.89802 -407.36022 -666.98199 0.01457 0.00000 0.00000 0.00000 - C 6.33559 0.11953 10.45002 0.03215 -0.01767 0.02021 632.18845 299.36081 -2496.72627 -0.02407 0.00000 0.00000 0.00000 - C 0.71079 0.17345 10.40160 -0.01167 -0.00425 -0.01415 86.20828 729.66117 1773.01683 -0.02736 0.00000 0.00000 0.00000 - C 7.08954 1.35009 10.33326 -0.03220 -0.02775 0.02205 532.15651 -358.55101 -1175.77398 0.01655 0.00000 0.00000 0.00000 - C -0.03865 1.41988 10.35018 0.04123 -0.02982 -0.00980 -19.72193 -75.60367 925.34955 0.00130 0.00000 0.00000 0.00000 - C 2.20860 2.31693 -0.43954 -0.06810 0.00444 0.01498 -75.81390 214.01652 737.12088 0.00132 0.00000 0.00000 0.00000 - C 5.01138 2.36485 -0.38979 -0.03134 -0.01026 -0.00089 147.32659 -1000.57734 -332.00873 0.00685 0.00000 0.00000 0.00000 - C 2.81889 3.56374 -0.28706 0.05285 -0.01781 -0.01974 -1615.53811 1325.08602 376.18062 0.01008 0.00000 0.00000 0.00000 - C 4.27830 3.57239 -0.29236 -0.01177 0.02343 -0.00738 -130.88895 -1118.73981 919.40705 -0.01964 0.00000 0.00000 0.00000 - C 6.35898 2.51973 10.49040 0.02048 0.06748 -0.00762 1107.64281 128.91629 270.38575 0.01305 0.00000 0.00000 0.00000 - C 0.69077 2.64778 10.24598 -0.00594 -0.03177 0.02143 1134.24876 -513.25797 297.35053 0.00234 0.00000 0.00000 0.00000 - C 7.11354 3.77936 10.52898 -0.06762 0.02286 -0.01823 -688.56586 -68.04738 366.07492 -0.01133 0.00000 0.00000 0.00000 - C -0.03666 3.85381 10.38600 0.04104 0.01182 -0.00275 -584.77692 242.03967 560.01033 0.02062 0.00000 0.00000 0.00000 -32 -time= 581.000 (fs) Energy= -186.48833 (Hartree) Temperature= 975.337 (Given Temp.= 639.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.44958 -0.12659 -0.43931 -0.05204 -0.06870 0.00916 -656.12652 27.72398 -4.15688 -0.00862 0.00000 0.00000 0.00000 - C 0.73952 -0.15684 -0.51413 -0.05241 0.03327 0.00848 -698.80058 -77.22320 -1617.27005 -0.01569 0.00000 0.00000 0.00000 - C 7.09182 1.03971 -0.44138 0.04485 0.09238 -0.01756 -146.28779 -286.76276 1054.46451 0.01032 0.00000 0.00000 0.00000 - C 0.02098 1.15282 -0.52446 -0.01826 -0.08330 0.01200 -10.21055 1197.98644 426.91572 -0.01527 0.00000 0.00000 0.00000 - C 2.16729 0.08801 10.36084 -0.05422 0.03180 -0.00015 1089.07992 65.07833 79.87153 0.00108 0.00000 0.00000 0.00000 - C 4.92582 0.15311 10.63161 -0.00320 0.01461 -0.02831 820.03434 -566.23217 583.86291 -0.01071 0.00000 0.00000 0.00000 - C 2.87354 1.31760 10.38869 -0.08967 0.02553 -0.00311 102.59408 -14.78396 -594.06142 0.01993 0.00000 0.00000 0.00000 - C 4.19404 1.40334 10.49552 0.10452 -0.00777 0.00392 572.98866 687.62003 1312.11166 0.02055 0.00000 0.00000 0.00000 - C 6.38648 2.34510 -0.47191 0.03467 -0.05109 0.01152 -337.80293 1305.37752 -561.22714 0.00469 0.00000 0.00000 0.00000 - C 0.69349 2.33675 -0.40894 0.07426 -0.01636 -0.01500 -376.54713 364.16014 -74.95151 0.00896 0.00000 0.00000 0.00000 - C 7.15535 3.48925 -0.46951 -0.03778 0.06617 0.00547 -178.09810 -1650.81925 -1830.97958 -0.00207 0.00000 0.00000 0.00000 - C 0.01876 3.52819 -0.43157 0.00611 0.03157 -0.00761 -260.95984 985.21470 -298.81636 0.01716 0.00000 0.00000 0.00000 - C 2.10202 2.54575 10.32082 0.01990 0.01684 -0.01094 336.00174 -505.75273 1705.41699 -0.01869 0.00000 0.00000 0.00000 - C 4.97176 2.64034 10.46833 -0.04579 -0.02383 0.02056 411.85428 602.25333 -660.56160 -0.01988 0.00000 0.00000 0.00000 - C 2.81799 3.79081 10.30876 -0.00413 -0.01753 0.03244 -405.28846 -157.06811 -1685.08221 0.01613 0.00000 0.00000 0.00000 - C 4.18531 3.86122 10.59383 0.06061 -0.02816 -0.02748 494.24693 -82.08819 -156.20646 0.00153 0.00000 0.00000 0.00000 - C 2.10011 -0.17966 -0.43337 0.04276 0.06598 0.00161 79.71128 -378.19610 -236.24000 0.01939 0.00000 0.00000 0.00000 - C 4.96686 -0.07887 -0.33105 0.05758 -0.07665 -0.01198 -771.41736 263.30710 1508.44640 0.00201 0.00000 0.00000 0.00000 - C 2.86772 1.09656 -0.46957 0.00937 -0.02020 0.00940 -1553.39010 -1263.69965 -582.43487 -0.02989 0.00000 0.00000 0.00000 - C 4.32678 1.10262 -0.43378 -0.05876 0.03510 0.00899 1117.26376 -274.31636 -659.39201 0.01597 0.00000 0.00000 0.00000 - C 6.34349 0.12189 10.42502 0.02244 -0.02155 0.02825 789.96391 235.65554 -2500.61680 -0.02204 0.00000 0.00000 0.00000 - C 0.71119 0.18083 10.41937 -0.00891 -0.01420 -0.01768 40.18647 737.74164 1776.44386 -0.02732 0.00000 0.00000 0.00000 - C 7.09370 1.34521 10.32201 -0.03184 -0.01861 0.02331 415.61898 -488.07605 -1124.92491 0.01488 0.00000 0.00000 0.00000 - C -0.03712 1.41785 10.35935 0.04478 -0.02701 -0.01096 153.07121 -203.76742 916.93671 0.00610 0.00000 0.00000 0.00000 - C 2.20495 2.31933 -0.43128 -0.06951 -0.00037 0.01185 -365.07417 240.30483 826.30348 -0.00107 0.00000 0.00000 0.00000 - C 5.01159 2.35406 -0.39326 -0.03439 0.00248 -0.00005 20.69844 -1079.34541 -347.68080 0.00770 0.00000 0.00000 0.00000 - C 2.80439 3.57671 -0.28400 0.07143 -0.04244 -0.01739 -1450.61123 1297.28587 306.41366 0.01327 0.00000 0.00000 0.00000 - C 4.27645 3.56179 -0.28315 -0.01786 0.03212 -0.00856 -185.04571 -1059.93610 920.99086 -0.02685 0.00000 0.00000 0.00000 - C 6.37131 2.52390 10.49288 0.00783 0.06022 -0.00986 1233.22751 417.45244 247.84355 0.01098 0.00000 0.00000 0.00000 - C 0.70227 2.64113 10.24996 -0.02071 -0.02151 0.02476 1149.62592 -665.22672 398.00720 -0.00014 0.00000 0.00000 0.00000 - C 7.10356 3.77962 10.53200 -0.05008 0.02470 -0.02230 -997.62230 25.73821 302.30375 -0.00655 0.00000 0.00000 0.00000 - C -0.04099 3.85681 10.39168 0.04832 0.00652 -0.00223 -432.88466 300.39407 568.26980 0.01415 0.00000 0.00000 0.00000 -32 -time= 582.000 (fs) Energy= -186.47816 (Hartree) Temperature= 967.492 (Given Temp.= 639.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.44062 -0.12919 -0.43897 -0.04270 -0.06405 0.00918 -895.98706 -260.01445 34.13659 -0.01340 0.00000 0.00000 0.00000 - C 0.73010 -0.15624 -0.53047 -0.04099 0.03948 0.01326 -941.60830 60.05815 -1634.04980 -0.01979 0.00000 0.00000 0.00000 - C 7.09220 1.04063 -0.43123 0.03851 0.08833 -0.02024 37.42466 92.07153 1014.74651 0.00473 0.00000 0.00000 0.00000 - C 0.02010 1.16169 -0.51955 -0.02192 -0.09151 0.00900 -87.23690 886.78433 491.09726 -0.01208 0.00000 0.00000 0.00000 - C 2.17626 0.09001 10.36166 -0.06335 0.02900 -0.00045 896.55091 200.79374 81.73552 0.00290 0.00000 0.00000 0.00000 - C 4.93415 0.14788 10.63645 -0.00414 0.02369 -0.03193 833.16182 -523.19686 483.76425 -0.01211 0.00000 0.00000 0.00000 - C 2.87083 1.31852 10.38243 -0.06651 0.02515 0.00336 -270.81697 92.00945 -626.41466 0.01932 0.00000 0.00000 0.00000 - C 4.20435 1.41011 10.50923 0.08913 -0.01575 -0.00164 1030.69093 677.24871 1370.98213 0.01579 0.00000 0.00000 0.00000 - C 6.38445 2.35643 -0.47722 0.03072 -0.07436 0.01270 -203.04400 1132.97002 -531.05161 0.01006 0.00000 0.00000 0.00000 - C 0.69272 2.33982 -0.41035 0.07329 -0.00718 -0.01266 -76.72999 307.20656 -140.49126 0.01116 0.00000 0.00000 0.00000 - C 7.15192 3.47499 -0.48818 -0.03246 0.09127 0.00952 -342.58936 -1426.25128 -1867.32691 0.00189 0.00000 0.00000 0.00000 - C 0.01632 3.53968 -0.43498 0.00433 0.01726 -0.01014 -243.72869 1149.75211 -340.51881 0.01563 0.00000 0.00000 0.00000 - C 2.10633 2.54124 10.33796 0.01770 0.02023 -0.01739 430.51269 -451.39012 1714.59074 -0.01123 0.00000 0.00000 0.00000 - C 4.97409 2.64555 10.46237 -0.03637 -0.02847 0.02339 232.83262 521.60546 -595.61663 -0.01606 0.00000 0.00000 0.00000 - C 2.81363 3.78845 10.29273 0.00975 -0.01526 0.04013 -435.72398 -235.80104 -1603.41719 0.00995 0.00000 0.00000 0.00000 - C 4.19295 3.85919 10.59107 0.04942 -0.02519 -0.03045 764.91022 -203.06754 -276.78873 0.00189 0.00000 0.00000 0.00000 - C 2.10273 -0.18080 -0.43574 0.02079 0.07380 -0.00165 261.95417 -113.22028 -237.18236 0.02659 0.00000 0.00000 0.00000 - C 4.96131 -0.07937 -0.31598 0.06196 -0.08472 -0.01535 -554.46584 -50.19594 1506.87442 0.00668 0.00000 0.00000 0.00000 - C 2.85207 1.08266 -0.47519 0.02504 -0.00116 0.01143 -1564.27216 -1389.49751 -561.86710 -0.03580 0.00000 0.00000 0.00000 - C 4.33585 1.10126 -0.44021 -0.07820 0.02984 0.01059 906.56148 -135.71422 -643.03280 0.01643 0.00000 0.00000 0.00000 - C 6.35258 0.12341 10.40039 0.01047 -0.02418 0.03613 909.82426 152.75900 -2462.96715 -0.01891 0.00000 0.00000 0.00000 - C 0.71123 0.18785 10.43696 -0.00560 -0.02440 -0.02113 4.07316 701.97108 1759.57533 -0.02558 0.00000 0.00000 0.00000 - C 7.09665 1.33939 10.31137 -0.02835 -0.00702 0.02470 295.30344 -582.05714 -1063.49328 0.01205 0.00000 0.00000 0.00000 - C -0.03366 1.41461 10.36836 0.04422 -0.02322 -0.01198 346.19989 -323.84350 900.50897 0.01058 0.00000 0.00000 0.00000 - C 2.19826 2.32180 -0.42225 -0.06746 -0.00548 0.00821 -668.90472 246.51630 902.75551 -0.00382 0.00000 0.00000 0.00000 - C 5.01035 2.34302 -0.39686 -0.03493 0.01558 0.00090 -123.10095 -1103.84774 -359.22140 0.00794 0.00000 0.00000 0.00000 - C 2.79241 3.58832 -0.28156 0.08586 -0.06537 -0.01478 -1197.46255 1160.96720 243.17602 0.01584 0.00000 0.00000 0.00000 - C 4.27379 3.55220 -0.27400 -0.02187 0.03819 -0.00989 -266.06634 -959.29964 914.76687 -0.03205 0.00000 0.00000 0.00000 - C 6.38437 2.53074 10.49502 -0.00639 0.04887 -0.01226 1306.06568 683.98044 214.35859 0.00876 0.00000 0.00000 0.00000 - C 0.71327 2.63336 10.25511 -0.03404 -0.01090 0.02753 1099.86011 -777.13120 514.82986 -0.00236 0.00000 0.00000 0.00000 - C 7.09116 3.78092 10.53418 -0.02728 0.02679 -0.02628 -1240.31706 130.34656 218.30671 -0.00138 0.00000 0.00000 0.00000 - C -0.04342 3.86019 10.39745 0.05124 0.00075 -0.00130 -243.87119 337.48780 577.23442 0.00638 0.00000 0.00000 0.00000 -32 -time= 583.000 (fs) Energy= -186.46904 (Hartree) Temperature= 959.418 (Given Temp.= 638.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.42961 -0.13455 -0.43824 -0.02971 -0.05291 0.00898 -1101.27996 -536.32662 73.58091 -0.01779 0.00000 0.00000 0.00000 - C 0.71869 -0.15396 -0.54673 -0.02670 0.04428 0.01820 -1141.05945 227.41161 -1626.27352 -0.02242 0.00000 0.00000 0.00000 - C 7.09420 1.04528 -0.42163 0.02835 0.07663 -0.02267 200.07215 465.29058 959.42757 -0.00194 0.00000 0.00000 0.00000 - C 0.01829 1.16698 -0.51412 -0.02335 -0.09340 0.00593 -181.73472 528.83669 543.13376 -0.00841 0.00000 0.00000 0.00000 - C 2.18283 0.09330 10.36248 -0.06945 0.02372 -0.00055 657.01518 328.30825 82.17265 0.00487 0.00000 0.00000 0.00000 - C 4.94256 0.14349 10.64009 -0.00360 0.03094 -0.03527 840.16258 -439.10909 363.90564 -0.01328 0.00000 0.00000 0.00000 - C 2.86526 1.32052 10.37612 -0.03773 0.02396 0.01036 -557.72157 200.22227 -630.71116 0.01746 0.00000 0.00000 0.00000 - C 4.21869 1.41642 10.52327 0.06628 -0.02407 -0.00807 1434.75241 630.96472 1404.11697 0.01005 0.00000 0.00000 0.00000 - C 6.38365 2.36497 -0.48215 0.02386 -0.09398 0.01410 -80.09424 854.16551 -493.38713 0.01527 0.00000 0.00000 0.00000 - C 0.69500 2.34268 -0.41233 0.06716 0.00102 -0.01035 228.48619 286.07274 -197.76221 0.01255 0.00000 0.00000 0.00000 - C 7.14703 3.46414 -0.50700 -0.02491 0.11246 0.01349 -488.76667 -1085.06804 -1882.03941 0.00612 0.00000 0.00000 0.00000 - C 0.01400 3.55224 -0.43891 0.00194 0.00119 -0.01254 -232.67620 1255.79237 -393.08334 0.01404 0.00000 0.00000 0.00000 - C 2.11150 2.53744 10.35488 0.01380 0.02369 -0.02322 517.37991 -379.72899 1691.70603 -0.00269 0.00000 0.00000 0.00000 - C 4.97496 2.64973 10.45722 -0.02399 -0.03238 0.02573 87.07876 417.41685 -514.95706 -0.01089 0.00000 0.00000 0.00000 - C 2.80955 3.78539 10.27791 0.02272 -0.01051 0.04733 -407.52561 -306.71760 -1482.02662 0.00263 0.00000 0.00000 0.00000 - C 4.20290 3.85604 10.58694 0.03559 -0.02051 -0.03308 994.62114 -314.68156 -412.69933 0.00211 0.00000 0.00000 0.00000 - C 2.10630 -0.17886 -0.43825 -0.00120 0.07534 -0.00470 356.82922 193.06565 -251.10123 0.03212 0.00000 0.00000 0.00000 - C 4.95821 -0.08344 -0.30112 0.06121 -0.08527 -0.01899 -310.74941 -407.05082 1486.48337 0.01038 0.00000 0.00000 0.00000 - C 2.83702 1.06831 -0.48049 0.03861 0.01975 0.01340 -1504.94782 -1434.98756 -530.43028 -0.03910 0.00000 0.00000 0.00000 - C 4.34190 1.10112 -0.44638 -0.09126 0.01883 0.01261 605.02337 -14.49080 -617.46947 0.01550 0.00000 0.00000 0.00000 - C 6.36239 0.12397 10.37655 -0.00289 -0.02517 0.04331 980.35187 55.78080 -2383.47097 -0.01479 0.00000 0.00000 0.00000 - C 0.71104 0.19405 10.45419 -0.00171 -0.03450 -0.02429 -19.29265 620.13237 1722.32287 -0.02225 0.00000 0.00000 0.00000 - C 7.09850 1.33310 10.30146 -0.02193 0.00614 0.02626 185.01758 -628.50538 -991.02534 0.00810 0.00000 0.00000 0.00000 - C -0.02824 1.41030 10.37712 0.03937 -0.01852 -0.01290 541.85470 -430.70967 876.49980 0.01468 0.00000 0.00000 0.00000 - C 2.18855 2.32411 -0.41262 -0.06180 -0.01008 0.00417 -971.43189 230.74105 963.51472 -0.00633 0.00000 0.00000 0.00000 - C 5.00762 2.33231 -0.40052 -0.03307 0.02804 0.00195 -273.19792 -1070.77843 -365.99681 0.00795 0.00000 0.00000 0.00000 - C 2.78369 3.59753 -0.27968 0.09452 -0.08341 -0.01235 -872.27730 920.66749 188.22292 0.01701 0.00000 0.00000 0.00000 - C 4.27013 3.54393 -0.26500 -0.02374 0.04142 -0.01132 -365.55709 -827.15203 899.95615 -0.03493 0.00000 0.00000 0.00000 - C 6.39755 2.53983 10.49671 -0.02116 0.03394 -0.01477 1317.48973 908.97483 169.12253 0.00659 0.00000 0.00000 0.00000 - C 0.72316 2.62490 10.26156 -0.04489 -0.00056 0.02971 989.22575 -845.57900 645.29873 -0.00443 0.00000 0.00000 0.00000 - C 7.07725 3.78339 10.53533 -0.00091 0.02897 -0.02979 -1391.01450 246.53876 114.39256 0.00404 0.00000 0.00000 0.00000 - C -0.04379 3.86369 10.40334 0.05032 -0.00515 -0.00014 -36.03354 350.50307 588.57671 -0.00218 0.00000 0.00000 0.00000 -32 -time= 584.000 (fs) Energy= -186.46103 (Hartree) Temperature= 952.457 (Given Temp.= 638.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.41706 -0.14227 -0.43710 -0.01427 -0.03793 0.00854 -1254.53457 -771.98047 113.07098 -0.02103 0.00000 0.00000 0.00000 - C 0.70586 -0.14977 -0.56266 -0.01124 0.04721 0.02315 -1282.76969 418.87833 -1592.70766 -0.02325 0.00000 0.00000 0.00000 - C 7.09744 1.05327 -0.41274 0.01558 0.05980 -0.02473 324.09511 798.48242 889.51411 -0.00884 0.00000 0.00000 0.00000 - C 0.01544 1.16849 -0.50830 -0.02218 -0.08850 0.00288 -284.25565 151.49118 582.12017 -0.00471 0.00000 0.00000 0.00000 - C 2.18666 0.09766 10.36330 -0.07212 0.01650 -0.00046 383.34534 436.29502 81.94840 0.00650 0.00000 0.00000 0.00000 - C 4.95103 0.14028 10.64235 -0.00226 0.03585 -0.03833 847.13521 -320.99168 225.63571 -0.01447 0.00000 0.00000 0.00000 - C 2.85795 1.32358 10.37008 -0.00777 0.02140 0.01741 -730.35250 305.82529 -603.90810 0.01483 0.00000 0.00000 0.00000 - C 4.23619 1.42189 10.53734 0.04011 -0.03217 -0.01496 1750.01039 546.66823 1407.00022 0.00393 0.00000 0.00000 0.00000 - C 6.38383 2.36980 -0.48663 0.01605 -0.10743 0.01558 17.79697 482.89372 -447.31062 0.01968 0.00000 0.00000 0.00000 - C 0.70016 2.34566 -0.41479 0.05558 0.00676 -0.00823 515.82617 297.84350 -246.35509 0.01317 0.00000 0.00000 0.00000 - C 7.14097 3.45771 -0.52575 -0.01718 0.12720 0.01743 -605.88510 -642.43310 -1874.90750 0.00979 0.00000 0.00000 0.00000 - C 0.01169 3.56518 -0.44347 -0.00083 -0.01506 -0.01482 -230.61773 1293.66921 -455.95903 0.01253 0.00000 0.00000 0.00000 - C 2.11739 2.53453 10.37126 0.00839 0.02724 -0.02832 588.77910 -290.43416 1638.70316 0.00624 0.00000 0.00000 0.00000 - C 4.97485 2.65265 10.45302 -0.00967 -0.03534 0.02743 -11.08264 292.73053 -420.75450 -0.00467 0.00000 0.00000 0.00000 - C 2.80632 3.78180 10.26468 0.03370 -0.00365 0.05368 -323.01128 -358.75061 -1322.67454 -0.00527 0.00000 0.00000 0.00000 - C 4.21460 3.85195 10.58132 0.02035 -0.01406 -0.03500 1169.76406 -408.81768 -562.14317 0.00221 0.00000 0.00000 0.00000 - C 2.10991 -0.17373 -0.44102 -0.02035 0.06822 -0.00699 361.17171 513.70561 -277.44675 0.03571 0.00000 0.00000 0.00000 - C 4.95758 -0.09119 -0.28666 0.05515 -0.07830 -0.02301 -62.45991 -774.87024 1445.79359 0.01288 0.00000 0.00000 0.00000 - C 2.82320 1.05441 -0.48537 0.05033 0.04142 0.01526 -1382.59395 -1389.82957 -488.25327 -0.03961 0.00000 0.00000 0.00000 - C 4.34428 1.10176 -0.45219 -0.09789 0.00328 0.01523 238.66252 64.03074 -580.90162 0.01291 0.00000 0.00000 0.00000 - C 6.37233 0.12349 10.35391 -0.01646 -0.02398 0.04938 993.95217 -48.16036 -2264.56328 -0.00988 0.00000 0.00000 0.00000 - C 0.71077 0.19897 10.47084 0.00284 -0.04403 -0.02707 -26.93428 491.86529 1665.62459 -0.01761 0.00000 0.00000 0.00000 - C 7.09948 1.32691 10.29239 -0.01330 0.01977 0.02798 98.04189 -619.24254 -907.04685 0.00316 0.00000 0.00000 0.00000 - C -0.02103 1.40511 10.38557 0.03069 -0.01305 -0.01382 720.97324 -519.55109 845.35523 0.01836 0.00000 0.00000 0.00000 - C 2.17599 2.32605 -0.40255 -0.05218 -0.01368 -0.00015 -1255.68498 194.57599 1006.12663 -0.00798 0.00000 0.00000 0.00000 - C 5.00343 2.32250 -0.40419 -0.02924 0.03881 0.00308 -418.82083 -981.34787 -367.47421 0.00806 0.00000 0.00000 0.00000 - C 2.77870 3.60348 -0.27827 0.09606 -0.09371 -0.01051 -499.16305 595.41439 141.34209 0.01611 0.00000 0.00000 0.00000 - C 4.26538 3.53717 -0.25624 -0.02341 0.04187 -0.01288 -474.54839 -675.28947 876.06192 -0.03543 0.00000 0.00000 0.00000 - C 6.41018 2.55058 10.49783 -0.03548 0.01638 -0.01724 1263.41287 1074.94590 111.63412 0.00453 0.00000 0.00000 0.00000 - C 0.73143 2.61620 10.26943 -0.05239 0.00925 0.03122 827.15813 -870.07251 786.57822 -0.00645 0.00000 0.00000 0.00000 - C 7.06294 3.78713 10.53525 0.02684 0.03080 -0.03243 -1431.23580 374.34221 -7.44274 0.00959 0.00000 0.00000 0.00000 - C -0.04205 3.86708 10.40937 0.04638 -0.01096 0.00110 173.82547 338.11379 603.33981 -0.01099 0.00000 0.00000 0.00000 -32 -time= 585.000 (fs) Energy= -186.45416 (Hartree) Temperature= 947.029 (Given Temp.= 638.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.40363 -0.15176 -0.43559 0.00218 -0.02170 0.00779 -1343.32624 -948.52599 151.37198 -0.02251 0.00000 0.00000 0.00000 - C 0.69227 -0.14351 -0.57799 0.00409 0.04753 0.02781 -1359.54405 626.08800 -1532.92337 -0.02225 0.00000 0.00000 0.00000 - C 7.10141 1.06394 -0.40467 0.00178 0.04043 -0.02640 396.80407 1067.15408 806.69116 -0.01495 0.00000 0.00000 0.00000 - C 0.01161 1.16634 -0.50222 -0.01853 -0.07705 -0.00013 -383.59805 -215.11861 607.61166 -0.00131 0.00000 0.00000 0.00000 - C 2.18757 0.10281 10.36412 -0.07111 0.00818 -0.00020 90.61674 515.44126 81.87083 0.00740 0.00000 0.00000 0.00000 - C 4.95960 0.13849 10.64305 -0.00073 0.03800 -0.04101 857.39163 -178.49650 70.51463 -0.01574 0.00000 0.00000 0.00000 - C 2.85016 1.32760 10.36463 0.01964 0.01711 0.02397 -779.78224 402.45830 -545.18462 0.01180 0.00000 0.00000 0.00000 - C 4.25578 1.42614 10.55111 0.01386 -0.03949 -0.02172 1958.42478 424.83418 1377.04773 -0.00203 0.00000 0.00000 0.00000 - C 6.38468 2.37025 -0.49055 0.00924 -0.11229 0.01683 85.35298 44.76335 -392.58007 0.02267 0.00000 0.00000 0.00000 - C 0.70776 2.34899 -0.41766 0.03837 0.00937 -0.00638 760.28218 333.05099 -286.53253 0.01312 0.00000 0.00000 0.00000 - C 7.13405 3.45646 -0.54420 -0.01122 0.13304 0.02146 -691.79505 -125.32030 -1845.60439 0.01219 0.00000 0.00000 0.00000 - C 0.00930 3.57778 -0.44875 -0.00354 -0.02988 -0.01693 -239.41135 1260.73854 -528.56942 0.01103 0.00000 0.00000 0.00000 - C 2.12376 2.53270 10.38685 0.00177 0.03074 -0.03260 637.56835 -183.23859 1558.25018 0.01488 0.00000 0.00000 0.00000 - C 4.97433 2.65417 10.44986 0.00535 -0.03717 0.02842 -51.77540 151.72589 -315.83947 0.00216 0.00000 0.00000 0.00000 - C 2.80443 3.77798 10.25339 0.04207 0.00475 0.05893 -189.54388 -382.32354 -1128.91686 -0.01317 0.00000 0.00000 0.00000 - C 4.22742 3.84718 10.57410 0.00491 -0.00609 -0.03599 1282.07597 -477.09846 -721.63805 0.00226 0.00000 0.00000 0.00000 - C 2.11276 -0.16562 -0.44416 -0.03482 0.05167 -0.00815 284.47078 810.97924 -313.18160 0.03724 0.00000 0.00000 0.00000 - C 4.95925 -0.10239 -0.27283 0.04428 -0.06508 -0.02719 166.78538 -1120.33256 1383.05616 0.01417 0.00000 0.00000 0.00000 - C 2.81116 1.04192 -0.48973 0.06027 0.06261 0.01700 -1204.16814 -1248.85969 -435.80846 -0.03737 0.00000 0.00000 0.00000 - C 4.34263 1.10255 -0.45750 -0.09864 -0.01429 0.01846 -165.21786 79.25408 -530.75258 0.00866 0.00000 0.00000 0.00000 - C 6.38181 0.12199 10.33280 -0.02906 -0.02021 0.05432 948.19572 -149.57364 -2110.65384 -0.00449 0.00000 0.00000 0.00000 - C 0.71061 0.20216 10.48675 0.00788 -0.05235 -0.02953 -15.66210 319.13505 1591.03734 -0.01200 0.00000 0.00000 0.00000 - C 7.09993 1.32140 10.28428 -0.00352 0.03252 0.02968 44.72410 -550.92346 -811.14308 -0.00253 0.00000 0.00000 0.00000 - C -0.01237 1.39924 10.39365 0.01909 -0.00701 -0.01466 866.10430 -586.17719 807.13037 0.02164 0.00000 0.00000 0.00000 - C 2.16096 2.32747 -0.39227 -0.03816 -0.01588 -0.00449 -1503.05942 141.86386 1028.81812 -0.00826 0.00000 0.00000 0.00000 - C 4.99793 2.31408 -0.40782 -0.02429 0.04656 0.00427 -550.82197 -841.81301 -363.16867 0.00833 0.00000 0.00000 0.00000 - C 2.77761 3.60566 -0.27726 0.09001 -0.09474 -0.00960 -108.95620 217.31443 100.59623 0.01284 0.00000 0.00000 0.00000 - C 4.25955 3.53201 -0.24782 -0.02100 0.03964 -0.01458 -583.45153 -515.84412 842.47480 -0.03362 0.00000 0.00000 0.00000 - C 6.42163 2.56226 10.49825 -0.04817 -0.00228 -0.01945 1144.35294 1168.41587 42.06682 0.00258 0.00000 0.00000 0.00000 - C 0.73770 2.60768 10.27878 -0.05610 0.01817 0.03208 627.26737 -851.58220 935.37316 -0.00843 0.00000 0.00000 0.00000 - C 7.04942 3.79225 10.53382 0.05372 0.03152 -0.03401 -1352.18794 511.87050 -143.32439 0.01508 0.00000 0.00000 0.00000 - C -0.03833 3.87008 10.41559 0.04030 -0.01648 0.00223 371.88412 300.14021 621.91025 -0.01942 0.00000 0.00000 0.00000 -32 -time= 586.000 (fs) Energy= -186.44835 (Hartree) Temperature= 943.336 (Given Temp.= 637.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.39001 -0.16234 -0.43372 0.01840 -0.00597 0.00668 -1361.46924 -1058.40059 186.96782 -0.02198 0.00000 0.00000 0.00000 - C 0.67857 -0.13514 -0.59247 0.01835 0.04435 0.03204 -1370.06818 837.34168 -1447.94527 -0.01959 0.00000 0.00000 0.00000 - C 7.10553 1.07652 -0.39755 -0.01160 0.02034 -0.02753 412.32120 1257.70514 712.78739 -0.01940 0.00000 0.00000 0.00000 - C 0.00692 1.16093 -0.49603 -0.01303 -0.06006 -0.00301 -468.77668 -541.27001 619.39515 0.00158 0.00000 0.00000 0.00000 - C 2.18552 0.10841 10.36495 -0.06633 -0.00022 0.00021 -204.51065 560.08641 82.67004 0.00744 0.00000 0.00000 0.00000 - C 4.96832 0.13826 10.64206 0.00045 0.03717 -0.04322 871.75819 -23.40793 -99.34518 -0.01691 0.00000 0.00000 0.00000 - C 2.84302 1.33243 10.36007 0.04210 0.01112 0.02964 -713.58460 482.10040 -456.18927 0.00855 0.00000 0.00000 0.00000 - C 4.27634 1.42882 10.56425 -0.01028 -0.04546 -0.02788 2056.11411 268.54139 1314.26523 -0.00737 0.00000 0.00000 0.00000 - C 6.38594 2.36601 -0.49386 0.00450 -0.10678 0.01747 125.68473 -423.27486 -330.29937 0.02388 0.00000 0.00000 0.00000 - C 0.71712 2.35278 -0.42085 0.01589 0.00911 -0.00484 935.98101 378.95340 -319.02782 0.01260 0.00000 0.00000 0.00000 - C 7.12653 3.46074 -0.56214 -0.00808 0.12833 0.02560 -752.70000 427.78257 -1793.46870 0.01285 0.00000 0.00000 0.00000 - C 0.00671 3.58940 -0.45486 -0.00588 -0.04174 -0.01890 -259.05875 1161.58276 -610.04020 0.00930 0.00000 0.00000 0.00000 - C 2.13034 2.53212 10.40138 -0.00542 0.03387 -0.03605 657.91360 -58.55681 1453.70020 0.02265 0.00000 0.00000 0.00000 - C 4.97403 2.65417 10.44782 0.01983 -0.03766 0.02864 -30.46820 -0.40597 -203.59189 0.00916 0.00000 0.00000 0.00000 - C 2.80425 3.77427 10.24434 0.04751 0.01385 0.06289 -17.65659 -370.21611 -905.75812 -0.02050 0.00000 0.00000 0.00000 - C 4.24071 3.84206 10.56524 -0.00965 0.00290 -0.03591 1328.62122 -512.21106 -886.64072 0.00222 0.00000 0.00000 0.00000 - C 2.11421 -0.15519 -0.44769 -0.04399 0.02740 -0.00810 144.84916 1043.28905 -353.61957 0.03670 0.00000 0.00000 0.00000 - C 4.96280 -0.11654 -0.25985 0.02946 -0.04763 -0.03118 355.10252 -1414.85092 1297.57042 0.01435 0.00000 0.00000 0.00000 - C 2.80139 1.03180 -0.49347 0.06801 0.08171 0.01853 -976.89114 -1012.71999 -373.69435 -0.03278 0.00000 0.00000 0.00000 - C 4.33683 1.10276 -0.46214 -0.09409 -0.03074 0.02206 -580.51067 21.19715 -464.46782 0.00309 0.00000 0.00000 0.00000 - C 6.39027 0.11962 10.31354 -0.03961 -0.01356 0.05802 846.07599 -237.00726 -1926.66960 0.00101 0.00000 0.00000 0.00000 - C 0.71078 0.20323 10.50175 0.01292 -0.05880 -0.03171 16.92879 106.98967 1499.98438 -0.00582 0.00000 0.00000 0.00000 - C 7.10024 1.31714 10.27724 0.00615 0.04316 0.03138 30.93971 -426.26042 -703.66977 -0.00857 0.00000 0.00000 0.00000 - C -0.00274 1.39297 10.40127 0.00574 -0.00084 -0.01541 963.45046 -627.34138 762.26494 0.02442 0.00000 0.00000 0.00000 - C 2.14403 2.32825 -0.38196 -0.01932 -0.01659 -0.00870 -1692.94761 78.42937 1030.90949 -0.00689 0.00000 0.00000 0.00000 - C 4.99129 2.30744 -0.41135 -0.01902 0.05009 0.00547 -663.45458 -664.43667 -352.74668 0.00854 0.00000 0.00000 0.00000 - C 2.78026 3.60392 -0.27664 0.07682 -0.08690 -0.00958 264.75779 -173.92724 62.51433 0.00742 0.00000 0.00000 0.00000 - C 4.25272 3.52841 -0.23983 -0.01652 0.03497 -0.01631 -683.00004 -360.75092 798.65417 -0.02968 0.00000 0.00000 0.00000 - C 6.43129 2.57409 10.49787 -0.05799 -0.02017 -0.02126 966.40942 1182.62860 -38.33605 0.00062 0.00000 0.00000 0.00000 - C 0.74176 2.59975 10.28966 -0.05594 0.02602 0.03227 405.70952 -792.95466 1088.33678 -0.01026 0.00000 0.00000 0.00000 - C 7.03786 3.79879 10.53094 0.07764 0.03011 -0.03450 -1155.28206 653.94280 -288.31582 0.02018 0.00000 0.00000 0.00000 - C -0.03285 3.87245 10.42203 0.03287 -0.02153 0.00312 547.76157 237.42238 643.80586 -0.02682 0.00000 0.00000 0.00000 -32 -time= 587.000 (fs) Energy= -186.44344 (Hartree) Temperature= 940.817 (Given Temp.= 637.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.37693 -0.17336 -0.43154 0.03323 0.00852 0.00527 -1308.44139 -1101.73492 218.10095 -0.01954 0.00000 0.00000 0.00000 - C 0.66539 -0.12477 -0.60586 0.03098 0.03690 0.03583 -1317.40999 1036.93301 -1339.55282 -0.01562 0.00000 0.00000 0.00000 - C 7.10924 1.09016 -0.39144 -0.02321 0.00046 -0.02801 371.16155 1364.49048 610.39819 -0.02172 0.00000 0.00000 0.00000 - C 0.00161 1.15292 -0.48985 -0.00670 -0.03893 -0.00574 -531.28667 -801.18447 617.63431 0.00389 0.00000 0.00000 0.00000 - C 2.18068 0.11410 10.36580 -0.05781 -0.00775 0.00072 -484.71994 568.93260 84.98921 0.00670 0.00000 0.00000 0.00000 - C 4.97721 0.13957 10.63924 0.00087 0.03331 -0.04487 888.85812 131.24149 -281.33899 -0.01759 0.00000 0.00000 0.00000 - C 2.83752 1.33779 10.35667 0.05845 0.00389 0.03423 -550.42382 536.89653 -340.53001 0.00505 0.00000 0.00000 0.00000 - C 4.29683 1.42966 10.57646 -0.03132 -0.04956 -0.03308 2049.09379 83.62621 1220.93175 -0.01168 0.00000 0.00000 0.00000 - C 6.38741 2.35725 -0.49649 0.00157 -0.09065 0.01723 146.67298 -875.95285 -263.19799 0.02337 0.00000 0.00000 0.00000 - C 0.72731 2.35701 -0.42429 -0.01094 0.00675 -0.00372 1018.59028 423.57146 -344.77346 0.01178 0.00000 0.00000 0.00000 - C 7.11853 3.47044 -0.57932 -0.00728 0.11294 0.02981 -799.50482 970.47636 -1717.95870 0.01173 0.00000 0.00000 0.00000 - C 0.00382 3.59948 -0.46185 -0.00756 -0.04957 -0.02076 -288.09521 1007.75698 -699.50890 0.00705 0.00000 0.00000 0.00000 - C 2.13681 2.53293 10.41467 -0.01237 0.03610 -0.03851 646.79631 81.69386 1328.71837 0.02913 0.00000 0.00000 0.00000 - C 4.97455 2.65259 10.44694 0.03247 -0.03662 0.02810 51.70311 -157.44095 -87.70242 0.01594 0.00000 0.00000 0.00000 - C 2.80605 3.77109 10.23774 0.05008 0.02283 0.06556 180.21181 -318.88169 -659.23429 -0.02673 0.00000 0.00000 0.00000 - C 4.25382 3.83697 10.55472 -0.02241 0.01203 -0.03474 1311.55934 -509.01690 -1051.85065 0.00185 0.00000 0.00000 0.00000 - C 2.11385 -0.14343 -0.45163 -0.04799 -0.00055 -0.00717 -36.07300 1175.77476 -393.55019 0.03410 0.00000 0.00000 0.00000 - C 4.96764 -0.13292 -0.24795 0.01195 -0.02809 -0.03458 484.16538 -1638.15520 1190.17779 0.01358 0.00000 0.00000 0.00000 - C 2.79428 1.02490 -0.49650 0.07268 0.09665 0.02000 -710.27398 -689.60035 -302.92317 -0.02647 0.00000 0.00000 0.00000 - C 4.32700 1.10170 -0.46595 -0.08484 -0.04312 0.02574 -983.01653 -106.61131 -380.55936 -0.00324 0.00000 0.00000 0.00000 - C 6.39723 0.11665 10.29635 -0.04710 -0.00412 0.06036 695.64789 -297.66068 -1718.27758 0.00620 0.00000 0.00000 0.00000 - C 0.71149 0.20187 10.51569 0.01739 -0.06249 -0.03359 71.12815 -136.34745 1393.91732 0.00056 0.00000 0.00000 0.00000 - C 7.10081 1.31460 10.27139 0.01456 0.05072 0.03282 57.14521 -253.66570 -585.07126 -0.01455 0.00000 0.00000 0.00000 - C 0.00731 1.38655 10.40838 -0.00798 0.00483 -0.01592 1004.19920 -641.75564 711.28392 0.02650 0.00000 0.00000 0.00000 - C 2.12600 2.32836 -0.37183 0.00428 -0.01590 -0.01244 -1803.04009 10.64366 1012.63138 -0.00386 0.00000 0.00000 0.00000 - C 4.98375 2.30276 -0.41471 -0.01405 0.04854 0.00660 -754.32412 -467.08606 -336.09005 0.00818 0.00000 0.00000 0.00000 - C 2.78615 3.59852 -0.27640 0.05774 -0.07222 -0.01025 589.77093 -539.38620 23.64113 0.00064 0.00000 0.00000 0.00000 - C 4.24508 3.52619 -0.23239 -0.00995 0.02822 -0.01805 -763.78820 -221.17857 744.57687 -0.02385 0.00000 0.00000 0.00000 - C 6.43870 2.58528 10.49659 -0.06394 -0.03528 -0.02253 741.40103 1119.13825 -127.65376 -0.00140 0.00000 0.00000 0.00000 - C 0.74356 2.59277 10.30208 -0.05220 0.03254 0.03185 179.50726 -698.23396 1241.90170 -0.01181 0.00000 0.00000 0.00000 - C 7.02935 3.80670 10.52656 0.09688 0.02565 -0.03396 -851.61839 790.94368 -437.19696 0.02447 0.00000 0.00000 0.00000 - C -0.02591 3.87397 10.42871 0.02455 -0.02611 0.00370 694.40383 151.77355 668.06769 -0.03265 0.00000 0.00000 0.00000 -32 -time= 588.000 (fs) Energy= -186.43913 (Hartree) Temperature= 937.893 (Given Temp.= 637.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.36504 -0.18418 -0.42911 0.04561 0.02186 0.00369 -1189.15652 -1082.33817 243.24283 -0.01555 0.00000 0.00000 0.00000 - C 0.65332 -0.11271 -0.61796 0.04181 0.02476 0.03902 -1207.62654 1205.76790 -1209.86404 -0.01070 0.00000 0.00000 0.00000 - C 7.11204 1.10402 -0.38641 -0.03202 -0.01904 -0.02785 279.90433 1386.33800 502.66190 -0.02193 0.00000 0.00000 0.00000 - C -0.00406 1.14317 -0.48383 -0.00079 -0.01531 -0.00814 -566.96983 -975.00102 602.77622 0.00569 0.00000 0.00000 0.00000 - C 2.17335 0.11955 10.36669 -0.04572 -0.01378 0.00129 -732.57437 544.96967 89.24693 0.00540 0.00000 0.00000 0.00000 - C 4.98626 0.14229 10.63452 0.00040 0.02667 -0.04586 905.46871 271.88337 -472.28543 -0.01731 0.00000 0.00000 0.00000 - C 2.83437 1.34340 10.35464 0.06830 -0.00380 0.03768 -315.03252 560.96327 -202.93885 0.00122 0.00000 0.00000 0.00000 - C 4.31631 1.42844 10.58747 -0.04889 -0.05122 -0.03730 1948.55897 -121.55716 1101.01502 -0.01473 0.00000 0.00000 0.00000 - C 6.38896 2.34459 -0.49844 -0.00109 -0.06538 0.01590 155.34870 -1266.28429 -195.27354 0.02150 0.00000 0.00000 0.00000 - C 0.73719 2.36159 -0.42795 -0.04043 0.00331 -0.00309 987.90192 457.89406 -365.28631 0.01077 0.00000 0.00000 0.00000 - C 7.11012 3.48499 -0.59551 -0.00723 0.08846 0.03393 -841.49670 1455.03273 -1618.89097 0.00920 0.00000 0.00000 0.00000 - C 0.00059 3.60764 -0.46981 -0.00852 -0.05287 -0.02248 -323.78843 816.03337 -796.18081 0.00406 0.00000 0.00000 0.00000 - C 2.14286 2.53527 10.42655 -0.01826 0.03692 -0.04006 604.71544 233.24435 1187.73323 0.03400 0.00000 0.00000 0.00000 - C 4.97642 2.64947 10.44722 0.04201 -0.03388 0.02691 187.66252 -312.22473 28.07197 0.02217 0.00000 0.00000 0.00000 - C 2.80997 3.76880 10.23379 0.04986 0.03089 0.06693 391.42283 -228.46500 -395.79074 -0.03137 0.00000 0.00000 0.00000 - C 4.26619 3.83231 10.54260 -0.03249 0.02024 -0.03258 1237.38086 -466.32738 -1211.89693 0.00089 0.00000 0.00000 0.00000 - C 2.11148 -0.13152 -0.45592 -0.04721 -0.02710 -0.00576 -236.47395 1190.64367 -429.13478 0.02947 0.00000 0.00000 0.00000 - C 4.97305 -0.15071 -0.23732 -0.00684 -0.00822 -0.03711 540.99526 -1779.05901 1063.54274 0.01195 0.00000 0.00000 0.00000 - C 2.79011 1.02193 -0.49874 0.07300 0.10510 0.02137 -417.93614 -297.13409 -224.03529 -0.01918 0.00000 0.00000 0.00000 - C 4.31349 1.09882 -0.46874 -0.07143 -0.04965 0.02913 -1350.68670 -287.73674 -278.90960 -0.00962 0.00000 0.00000 0.00000 - C 6.40232 0.11346 10.28143 -0.05077 0.00752 0.06132 509.62019 -319.13902 -1491.98909 0.01079 0.00000 0.00000 0.00000 - C 0.71294 0.19788 10.52844 0.02057 -0.06270 -0.03522 144.59325 -398.57420 1274.39486 0.00676 0.00000 0.00000 0.00000 - C 7.10200 1.31414 10.26682 0.02082 0.05468 0.03397 118.62676 -46.13544 -456.91228 -0.02006 0.00000 0.00000 0.00000 - C 0.01716 1.38024 10.41493 -0.02084 0.00944 -0.01606 985.62423 -630.98468 655.39408 0.02760 0.00000 0.00000 0.00000 - C 2.10788 2.32781 -0.36207 0.03171 -0.01409 -0.01555 -1811.55104 -55.42205 975.60370 0.00054 0.00000 0.00000 0.00000 - C 4.97551 2.30005 -0.41785 -0.00979 0.04182 0.00765 -823.87247 -271.72220 -313.48462 0.00668 0.00000 0.00000 0.00000 - C 2.79454 3.59004 -0.27659 0.03448 -0.05355 -0.01123 838.84844 -848.02563 -18.69091 -0.00642 0.00000 0.00000 0.00000 - C 4.23692 3.52513 -0.22558 -0.00135 0.01985 -0.01970 -816.36834 -106.86592 680.28682 -0.01645 0.00000 0.00000 0.00000 - C 6.44356 2.59517 10.49436 -0.06528 -0.04594 -0.02316 485.91844 988.54380 -223.31855 -0.00346 0.00000 0.00000 0.00000 - C 0.74320 2.58704 10.31601 -0.04550 0.03748 0.03082 -35.26380 -572.88543 1392.67091 -0.01287 0.00000 0.00000 0.00000 - C 7.02474 3.81579 10.52071 0.11028 0.01752 -0.03254 -460.55774 909.32120 -585.00873 0.02747 0.00000 0.00000 0.00000 - C -0.01784 3.87442 10.43564 0.01568 -0.03005 0.00394 806.76422 45.24676 693.25025 -0.03649 0.00000 0.00000 0.00000 -32 -time= 589.000 (fs) Energy= -186.43514 (Hartree) Temperature= 932.596 (Given Temp.= 636.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.35490 -0.19422 -0.42649 0.05431 0.03457 0.00227 -1013.52198 -1004.19697 261.47441 -0.01044 0.00000 0.00000 0.00000 - C 0.64284 -0.09948 -0.62858 0.05086 0.00825 0.04138 -1047.99526 1322.95998 -1061.84124 -0.00520 0.00000 0.00000 0.00000 - C 7.11354 1.11726 -0.38249 -0.03723 -0.03818 -0.02699 150.02168 1323.51136 392.78823 -0.02036 0.00000 0.00000 0.00000 - C -0.00983 1.13266 -0.47807 0.00372 0.00927 -0.01008 -576.96873 -1050.18530 576.03412 0.00720 0.00000 0.00000 0.00000 - C 2.16404 0.12449 10.36765 -0.03042 -0.01793 0.00195 -931.38601 494.09964 95.70229 0.00387 0.00000 0.00000 0.00000 - C 4.99544 0.14615 10.62784 -0.00118 0.01762 -0.04616 917.81259 386.00736 -668.57529 -0.01564 0.00000 0.00000 0.00000 - C 2.83402 1.34892 10.35415 0.07191 -0.01096 0.04011 -34.70511 551.77253 -48.59731 -0.00302 0.00000 0.00000 0.00000 - C 4.33400 1.42508 10.59706 -0.06294 -0.05001 -0.04060 1768.22921 -335.99630 958.88876 -0.01644 0.00000 0.00000 0.00000 - C 6.39049 2.32906 -0.49976 -0.00534 -0.03366 0.01359 152.62299 -1553.11579 -131.43907 0.01878 0.00000 0.00000 0.00000 - C 0.74550 2.36636 -0.43177 -0.06980 -0.00047 -0.00296 831.42210 477.06942 -382.44588 0.00946 0.00000 0.00000 0.00000 - C 7.10130 3.50339 -0.61048 -0.00591 0.05751 0.03762 -881.49811 1840.09373 -1496.85991 0.00592 0.00000 0.00000 0.00000 - C -0.00304 3.61370 -0.47880 -0.00889 -0.05172 -0.02398 -363.03471 605.80583 -899.03673 0.00032 0.00000 0.00000 0.00000 - C 2.14822 2.53916 10.43690 -0.02231 0.03586 -0.04072 535.91127 389.56344 1035.15902 0.03708 0.00000 0.00000 0.00000 - C 4.98007 2.64490 10.44863 0.04748 -0.02939 0.02526 364.56634 -456.80023 140.35947 0.02747 0.00000 0.00000 0.00000 - C 2.81600 3.76777 10.23256 0.04708 0.03744 0.06699 603.39739 -102.66983 -122.08786 -0.03407 0.00000 0.00000 0.00000 - C 4.27736 3.82843 10.52898 -0.03934 0.02649 -0.02954 1116.83646 -387.63767 -1361.67867 -0.00090 0.00000 0.00000 0.00000 - C 2.10713 -0.12060 -0.46050 -0.04195 -0.04764 -0.00434 -435.63205 1091.97885 -458.13584 0.02286 0.00000 0.00000 0.00000 - C 4.97824 -0.16906 -0.22810 -0.02520 0.01065 -0.03870 518.90739 -1834.22885 921.76233 0.00939 0.00000 0.00000 0.00000 - C 2.78891 1.02330 -0.50012 0.06764 0.10508 0.02273 -119.28440 136.48639 -137.79968 -0.01157 0.00000 0.00000 0.00000 - C 4.29685 1.09384 -0.47035 -0.05435 -0.04983 0.03198 -1663.68908 -497.61971 -161.04172 -0.01531 0.00000 0.00000 0.00000 - C 6.40537 0.11054 10.26889 -0.05014 0.02018 0.06101 304.46929 -291.62824 -1254.52938 0.01458 0.00000 0.00000 0.00000 - C 0.71526 0.19124 10.53986 0.02184 -0.05887 -0.03656 231.82309 -664.04912 1142.96279 0.01246 0.00000 0.00000 0.00000 - C 7.10406 1.31595 10.26361 0.02444 0.05492 0.03472 206.59375 180.73049 -320.98857 -0.02475 0.00000 0.00000 0.00000 - C 0.02627 1.37425 10.42090 -0.03169 0.01248 -0.01574 910.58892 -599.16038 596.35985 0.02743 0.00000 0.00000 0.00000 - C 2.09087 2.32666 -0.35285 0.06045 -0.01141 -0.01796 -1701.04661 -114.65891 922.46433 0.00576 0.00000 0.00000 0.00000 - C 4.96677 2.29904 -0.42070 -0.00626 0.03059 0.00865 -874.33541 -101.00713 -285.34545 0.00366 0.00000 0.00000 0.00000 - C 2.80446 3.57924 -0.27724 0.00882 -0.03351 -0.01229 992.14147 -1080.73758 -65.60571 -0.01264 0.00000 0.00000 0.00000 - C 4.22860 3.52487 -0.21952 0.00913 0.01047 -0.02118 -831.61002 -25.55402 606.40461 -0.00784 0.00000 0.00000 0.00000 - C 6.44577 2.60326 10.49113 -0.06168 -0.05120 -0.02316 220.16020 809.17006 -322.27274 -0.00538 0.00000 0.00000 0.00000 - C 0.74095 2.58281 10.33138 -0.03654 0.04049 0.02926 -224.93789 -423.76851 1537.30948 -0.01331 0.00000 0.00000 0.00000 - C 7.02467 3.82572 10.51344 0.11705 0.00609 -0.03055 -7.34702 992.93554 -727.23201 0.02870 0.00000 0.00000 0.00000 - C -0.00902 3.87363 10.44282 0.00657 -0.03318 0.00379 881.48827 -79.17007 717.84335 -0.03808 0.00000 0.00000 0.00000 -32 -time= 590.000 (fs) Energy= -186.43146 (Hartree) Temperature= 923.993 (Given Temp.= 636.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34693 -0.20292 -0.42376 0.05834 0.04712 0.00133 -797.16190 -869.71853 273.30545 -0.00482 0.00000 0.00000 0.00000 - C 0.63437 -0.08579 -0.63757 0.05807 -0.01132 0.04277 -846.27559 1369.19096 -899.56789 0.00055 0.00000 0.00000 0.00000 - C 7.11351 1.12903 -0.37964 -0.03846 -0.05682 -0.02546 -3.25474 1176.93169 284.25305 -0.01740 0.00000 0.00000 0.00000 - C -0.01550 1.12245 -0.47267 0.00612 0.03322 -0.01146 -566.74461 -1021.18992 539.40015 0.00863 0.00000 0.00000 0.00000 - C 2.15337 0.12874 10.36869 -0.01241 -0.02019 0.00263 -1066.17913 424.11567 104.67661 0.00250 0.00000 0.00000 0.00000 - C 5.00465 0.15078 10.61917 -0.00388 0.00677 -0.04574 921.20025 462.67746 -866.31640 -0.01237 0.00000 0.00000 0.00000 - C 2.83666 1.35403 10.35533 0.06989 -0.01669 0.04155 263.64507 511.23530 117.56311 -0.00769 0.00000 0.00000 0.00000 - C 4.34922 1.41961 10.60505 -0.07350 -0.04563 -0.04307 1522.81060 -546.73918 798.98806 -0.01690 0.00000 0.00000 0.00000 - C 6.39180 2.31199 -0.50052 -0.01241 0.00125 0.01049 131.82126 -1706.96976 -76.15680 0.01563 0.00000 0.00000 0.00000 - C 0.75099 2.37116 -0.43575 -0.09525 -0.00408 -0.00317 549.04466 479.44132 -398.19666 0.00750 0.00000 0.00000 0.00000 - C 7.09216 3.52435 -0.62402 -0.00187 0.02314 0.04052 -914.05598 2095.61741 -1354.14082 0.00263 0.00000 0.00000 0.00000 - C -0.00708 3.61766 -0.48887 -0.00882 -0.04693 -0.02515 -403.24343 396.46680 -1006.75871 -0.00389 0.00000 0.00000 0.00000 - C 2.15270 2.54458 10.44565 -0.02398 0.03270 -0.04054 448.08697 542.01377 875.45431 0.03823 0.00000 0.00000 0.00000 - C 4.98572 2.63907 10.45109 0.04803 -0.02332 0.02320 565.06677 -582.99460 246.57477 0.03150 0.00000 0.00000 0.00000 - C 2.82405 3.76829 10.23412 0.04190 0.04206 0.06584 804.36826 51.90791 155.05867 -0.03461 0.00000 0.00000 0.00000 - C 4.28700 3.82562 10.51401 -0.04256 0.02999 -0.02572 963.54480 -281.13772 -1496.66259 -0.00361 0.00000 0.00000 0.00000 - C 2.10099 -0.11156 -0.46530 -0.03263 -0.05959 -0.00305 -613.83581 904.01701 -480.28222 0.01448 0.00000 0.00000 0.00000 - C 4.98243 -0.18712 -0.22041 -0.04148 0.02779 -0.03941 418.93882 -1806.62471 769.42164 0.00585 0.00000 0.00000 0.00000 - C 2.79052 1.02904 -0.50056 0.05584 0.09581 0.02399 160.53341 574.14716 -44.60874 -0.00402 0.00000 0.00000 0.00000 - C 4.27781 1.08675 -0.47064 -0.03420 -0.04448 0.03409 -1904.51345 -709.07898 -29.64246 -0.01973 0.00000 0.00000 0.00000 - C 6.40636 0.10844 10.25876 -0.04486 0.03225 0.05972 98.96158 -210.43516 -1012.47675 0.01744 0.00000 0.00000 0.00000 - C 0.71850 0.18210 10.54988 0.02075 -0.05091 -0.03756 324.61359 -914.58273 1001.49493 0.01737 0.00000 0.00000 0.00000 - C 7.10716 1.32005 10.26182 0.02530 0.05177 0.03502 309.96256 410.47561 -179.65452 -0.02829 0.00000 0.00000 0.00000 - C 0.03414 1.36872 10.42626 -0.03974 0.01381 -0.01490 787.18387 -552.73836 536.42026 0.02579 0.00000 0.00000 0.00000 - C 2.07622 2.32503 -0.34429 0.08660 -0.00808 -0.01968 -1465.40978 -163.06782 856.24789 0.01101 0.00000 0.00000 0.00000 - C 4.95768 2.29929 -0.42322 -0.00327 0.01636 0.00956 -908.28638 25.11656 -251.99339 -0.00082 0.00000 0.00000 0.00000 - C 2.81484 3.56694 -0.27842 -0.01748 -0.01407 -0.01320 1037.75035 -1229.69959 -117.22423 -0.01716 0.00000 0.00000 0.00000 - C 4.22059 3.52505 -0.21428 0.02085 0.00070 -0.02239 -801.24833 17.67977 523.96109 0.00152 0.00000 0.00000 0.00000 - C 6.44543 2.60930 10.48692 -0.05313 -0.05104 -0.02265 -34.02232 603.85559 -421.37744 -0.00682 0.00000 0.00000 0.00000 - C 0.73717 2.58021 10.34811 -0.02602 0.04125 0.02720 -378.73430 -259.42438 1672.79282 -0.01303 0.00000 0.00000 0.00000 - C 7.02946 3.83599 10.50483 0.11693 -0.00741 -0.02818 478.69667 1027.20194 -860.65670 0.02780 0.00000 0.00000 0.00000 - C 0.00014 3.87145 10.45022 -0.00253 -0.03532 0.00330 916.73626 -217.69048 740.10350 -0.03731 0.00000 0.00000 0.00000 -32 -time= 591.000 (fs) Energy= -186.42837 (Hartree) Temperature= 913.089 (Given Temp.= 636.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34133 -0.20972 -0.42095 0.05699 0.05972 0.00110 -560.31837 -679.86309 280.58831 0.00069 0.00000 0.00000 0.00000 - C 0.62827 -0.07248 -0.64485 0.06332 -0.03195 0.04312 -610.83763 1330.99045 -727.90837 0.00616 0.00000 0.00000 0.00000 - C 7.11188 1.13852 -0.37784 -0.03601 -0.07421 -0.02343 -162.82427 948.77701 180.47429 -0.01351 0.00000 0.00000 0.00000 - C -0.02095 1.11355 -0.46772 0.00649 0.05475 -0.01232 -545.00518 -889.96515 495.33745 0.01006 0.00000 0.00000 0.00000 - C 2.14213 0.13217 10.36985 0.00745 -0.02075 0.00330 -1124.49646 343.06138 116.25671 0.00159 0.00000 0.00000 0.00000 - C 5.01376 0.15572 10.60856 -0.00773 -0.00518 -0.04454 910.98278 493.70058 -1061.55984 -0.00748 0.00000 0.00000 0.00000 - C 2.84221 1.35849 10.35823 0.06309 -0.02044 0.04218 555.18461 445.25179 290.68275 -0.01264 0.00000 0.00000 0.00000 - C 4.36150 1.41222 10.61131 -0.08069 -0.03805 -0.04476 1227.68836 -739.50939 625.45139 -0.01632 0.00000 0.00000 0.00000 - C 6.39262 2.29486 -0.50085 -0.02231 0.03583 0.00698 81.16935 -1712.71610 -33.12929 0.01237 0.00000 0.00000 0.00000 - C 0.75257 2.37581 -0.43989 -0.11256 -0.00747 -0.00345 157.48044 465.56791 -413.89586 0.00452 0.00000 0.00000 0.00000 - C 7.08289 3.54640 -0.63596 0.00514 -0.01179 0.04230 -927.67219 2204.99177 -1194.70223 0.00001 0.00000 0.00000 0.00000 - C -0.01150 3.61970 -0.50004 -0.00846 -0.03952 -0.02575 -442.43190 204.31599 -1117.50338 -0.00795 0.00000 0.00000 0.00000 - C 2.15621 2.55139 10.45278 -0.02304 0.02756 -0.03957 351.45426 681.11535 712.92556 0.03740 0.00000 0.00000 0.00000 - C 4.99340 2.63224 10.45454 0.04332 -0.01609 0.02077 767.86732 -683.45182 344.40658 0.03396 0.00000 0.00000 0.00000 - C 2.83388 3.77056 10.23841 0.03450 0.04444 0.06355 983.27796 226.70257 429.15982 -0.03302 0.00000 0.00000 0.00000 - C 4.29493 3.82403 10.49789 -0.04197 0.03039 -0.02126 793.16776 -158.56239 -1612.88383 -0.00712 0.00000 0.00000 0.00000 - C 2.09346 -0.10493 -0.47026 -0.02013 -0.06292 -0.00190 -753.10349 662.62866 -496.00034 0.00474 0.00000 0.00000 0.00000 - C 4.98493 -0.20415 -0.21430 -0.05413 0.04278 -0.03948 249.55253 -1702.91134 610.91136 0.00148 0.00000 0.00000 0.00000 - C 2.79445 1.03879 -0.50002 0.03784 0.07832 0.02503 393.15005 975.18915 54.63656 0.00335 0.00000 0.00000 0.00000 - C 4.25722 1.07777 -0.46953 -0.01152 -0.03510 0.03537 -2058.56483 -898.14026 111.57956 -0.02255 0.00000 0.00000 0.00000 - C 6.40549 0.10766 10.25105 -0.03476 0.04203 0.05771 -86.48038 -78.04460 -771.24143 0.01924 0.00000 0.00000 0.00000 - C 0.72263 0.17078 10.55840 0.01724 -0.03921 -0.03821 412.74447 -1131.62183 852.14669 0.02122 0.00000 0.00000 0.00000 - C 7.11133 1.32633 10.26146 0.02354 0.04569 0.03481 416.87387 627.81859 -35.54831 -0.03040 0.00000 0.00000 0.00000 - C 0.04041 1.36373 10.43104 -0.04450 0.01358 -0.01354 627.38592 -499.01997 478.05739 0.02265 0.00000 0.00000 0.00000 - C 2.06506 2.32305 -0.33649 0.10547 -0.00420 -0.02102 -1115.60250 -197.64641 780.13033 0.01544 0.00000 0.00000 0.00000 - C 4.94841 2.30022 -0.42536 -0.00038 0.00098 0.01052 -927.69439 93.13603 -213.93772 -0.00642 0.00000 0.00000 0.00000 - C 2.82456 3.55398 -0.28014 -0.04251 0.00371 -0.01388 971.86679 -1295.92285 -172.72318 -0.01952 0.00000 0.00000 0.00000 - C 4.21339 3.52525 -0.20994 0.03269 -0.00884 -0.02331 -719.89714 20.66821 434.46234 0.01114 0.00000 0.00000 0.00000 - C 6.44288 2.61326 10.48174 -0.04007 -0.04622 -0.02167 -254.62161 396.01158 -518.01737 -0.00744 0.00000 0.00000 0.00000 - C 0.73228 2.57931 10.36607 -0.01471 0.03937 0.02462 -489.10949 -89.98171 1796.34502 -0.01204 0.00000 0.00000 0.00000 - C 7.03912 3.84602 10.49500 0.10976 -0.02097 -0.02574 966.71708 1003.01328 -983.03756 0.02459 0.00000 0.00000 0.00000 - C 0.00926 3.86780 10.45781 -0.01120 -0.03620 0.00249 912.09627 -365.58338 758.53660 -0.03418 0.00000 0.00000 0.00000 -32 -time= 592.000 (fs) Energy= -186.42644 (Hartree) Temperature= 903.021 (Given Temp.= 635.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.33806 -0.21407 -0.41809 0.05033 0.07179 0.00173 -326.42993 -435.11113 286.23494 0.00562 0.00000 0.00000 0.00000 - C 0.62476 -0.06045 -0.65037 0.06608 -0.05103 0.04260 -350.90293 1203.72984 -552.07819 0.01112 0.00000 0.00000 0.00000 - C 7.10875 1.14497 -0.37700 -0.03107 -0.08895 -0.02117 -312.64894 645.01192 84.11139 -0.00926 0.00000 0.00000 0.00000 - C -0.02615 1.10689 -0.46326 0.00547 0.07204 -0.01285 -520.22322 -666.60576 446.20256 0.01153 0.00000 0.00000 0.00000 - C 2.13115 0.13475 10.37116 0.02821 -0.01988 0.00407 -1097.97205 258.42520 130.36863 0.00128 0.00000 0.00000 0.00000 - C 5.02259 0.16046 10.59605 -0.01273 -0.01732 -0.04262 882.43665 474.13378 -1250.16162 -0.00120 0.00000 0.00000 0.00000 - C 2.85039 1.36211 10.36290 0.05242 -0.02182 0.04196 818.63195 362.28560 466.53054 -0.01755 0.00000 0.00000 0.00000 - C 4.37048 1.40322 10.61573 -0.08450 -0.02760 -0.04571 898.13565 -899.97898 442.42961 -0.01501 0.00000 0.00000 0.00000 - C 6.39251 2.27915 -0.50089 -0.03370 0.06682 0.00358 -10.95904 -1570.86814 -4.35908 0.00904 0.00000 0.00000 0.00000 - C 0.74949 2.38018 -0.44419 -0.11832 -0.01081 -0.00336 -308.19244 436.39902 -429.76198 0.00036 0.00000 0.00000 0.00000 - C 7.07379 3.56804 -0.64620 0.01429 -0.04477 0.04264 -909.97627 2164.61226 -1024.08303 -0.00150 0.00000 0.00000 0.00000 - C -0.01629 3.62012 -0.51233 -0.00788 -0.03078 -0.02563 -479.19447 41.38110 -1228.48007 -0.01114 0.00000 0.00000 0.00000 - C 2.15879 2.55937 10.45830 -0.01965 0.02086 -0.03776 257.32720 797.89338 551.76257 0.03461 0.00000 0.00000 0.00000 - C 5.00290 2.62471 10.45886 0.03338 -0.00827 0.01799 950.25156 -752.73976 431.75803 0.03470 0.00000 0.00000 0.00000 - C 2.84518 3.77468 10.24535 0.02512 0.04449 0.06011 1129.96839 411.66130 694.07002 -0.02950 0.00000 0.00000 0.00000 - C 4.30115 3.82370 10.48081 -0.03776 0.02790 -0.01622 622.34532 -33.30254 -1707.15330 -0.01116 0.00000 0.00000 0.00000 - C 2.08506 -0.10089 -0.47532 -0.00595 -0.05949 -0.00077 -839.41657 404.54393 -505.79257 -0.00558 0.00000 0.00000 0.00000 - C 4.98519 -0.21947 -0.20980 -0.06198 0.05551 -0.03913 26.24489 -1532.22928 449.70108 -0.00346 0.00000 0.00000 0.00000 - C 2.79996 1.05182 -0.49843 0.01506 0.05501 0.02561 551.41192 1303.35381 158.51813 0.01057 0.00000 0.00000 0.00000 - C 4.23608 1.06730 -0.46694 0.01294 -0.02356 0.03586 -2114.20450 -1046.99545 258.52413 -0.02365 0.00000 0.00000 0.00000 - C 6.40318 0.10861 10.24570 -0.02012 0.04803 0.05512 -230.82521 95.75687 -535.15206 0.01982 0.00000 0.00000 0.00000 - C 0.72749 0.15780 10.56537 0.01161 -0.02474 -0.03841 485.72037 -1298.40661 697.15281 0.02377 0.00000 0.00000 0.00000 - C 7.11649 1.33452 10.26255 0.01950 0.03735 0.03413 515.96769 819.50348 108.52555 -0.03088 0.00000 0.00000 0.00000 - C 0.04487 1.35929 10.43528 -0.04583 0.01233 -0.01170 445.44166 -444.68740 423.79503 0.01814 0.00000 0.00000 0.00000 - C 2.05823 2.32089 -0.32953 0.11312 0.00020 -0.02240 -682.98229 -215.79043 696.06488 0.01832 0.00000 0.00000 0.00000 - C 4.93908 2.30120 -0.42707 0.00270 -0.01368 0.01151 -932.86330 97.56893 -171.19263 -0.01251 0.00000 0.00000 0.00000 - C 2.83256 3.54113 -0.28245 -0.06412 0.01938 -0.01422 799.47988 -1285.53636 -230.89373 -0.01981 0.00000 0.00000 0.00000 - C 4.20752 3.52510 -0.20654 0.04284 -0.01760 -0.02397 -587.27754 -15.88041 339.55196 0.02035 0.00000 0.00000 0.00000 - C 6.43866 2.61532 10.47564 -0.02318 -0.03799 -0.02036 -421.62715 206.07333 -609.77714 -0.00700 0.00000 0.00000 0.00000 - C 0.72676 2.58004 10.38512 -0.00308 0.03458 0.02144 -551.94146 72.74720 1905.24326 -0.01048 0.00000 0.00000 0.00000 - C 7.05337 3.85522 10.48407 0.09581 -0.03254 -0.02334 1425.09942 919.99967 -1093.43968 0.01926 0.00000 0.00000 0.00000 - C 0.01796 3.86263 10.46552 -0.01894 -0.03539 0.00145 869.17475 -516.94835 771.77996 -0.02880 0.00000 0.00000 0.00000 -32 -time= 593.000 (fs) Energy= -186.42634 (Hartree) Temperature= 898.286 (Given Temp.= 635.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.33688 -0.21546 -0.41515 0.03940 0.08212 0.00300 -118.66768 -138.69709 293.76130 0.00961 0.00000 0.00000 0.00000 - C 0.62398 -0.05050 -0.65414 0.06568 -0.06614 0.04142 -78.00315 994.23818 -376.60718 0.01493 0.00000 0.00000 0.00000 - C 7.10434 1.14774 -0.37703 -0.02533 -0.09896 -0.01904 -441.65680 277.88984 -3.37841 -0.00521 0.00000 0.00000 0.00000 - C -0.03113 1.10319 -0.45932 0.00411 0.08326 -0.01337 -498.30509 -369.47445 393.63447 0.01298 0.00000 0.00000 0.00000 - C 2.12132 0.13652 10.37263 0.04849 -0.01785 0.00489 -982.77643 176.53183 147.37968 0.00155 0.00000 0.00000 0.00000 - C 5.03090 0.16449 10.58177 -0.01874 -0.02868 -0.03997 830.98878 403.10231 -1428.24280 0.00601 0.00000 0.00000 0.00000 - C 2.86076 1.36483 10.36931 0.03896 -0.02103 0.04081 1036.64913 272.49696 640.74353 -0.02195 0.00000 0.00000 0.00000 - C 4.37598 1.39306 10.61827 -0.08489 -0.01518 -0.04593 549.74233 -1015.41731 253.88389 -0.01329 0.00000 0.00000 0.00000 - C 6.39100 2.26619 -0.50079 -0.04433 0.09124 0.00065 -150.41821 -1296.58412 10.42101 0.00553 0.00000 0.00000 0.00000 - C 0.74150 2.38410 -0.44863 -0.11165 -0.01428 -0.00259 -798.17072 392.28406 -444.27239 -0.00473 0.00000 0.00000 0.00000 - C 7.06527 3.58787 -0.65470 0.02376 -0.07364 0.04179 -852.10479 1982.37597 -849.08975 -0.00184 0.00000 0.00000 0.00000 - C -0.02142 3.61926 -0.52569 -0.00712 -0.02155 -0.02463 -512.48468 -85.90771 -1336.25216 -0.01283 0.00000 0.00000 0.00000 - C 2.16055 2.56822 10.46226 -0.01421 0.01324 -0.03512 176.38309 885.30204 396.26494 0.03003 0.00000 0.00000 0.00000 - C 5.01380 2.61683 10.46392 0.01889 -0.00060 0.01487 1089.64838 -788.02064 506.75816 0.03370 0.00000 0.00000 0.00000 - C 2.85753 3.78064 10.25478 0.01405 0.04218 0.05561 1235.43399 596.27953 943.70930 -0.02446 0.00000 0.00000 0.00000 - C 4.30582 3.82452 10.46305 -0.03040 0.02307 -0.01064 466.97332 82.07741 -1776.65154 -0.01534 0.00000 0.00000 0.00000 - C 2.07641 -0.09930 -0.48042 0.00824 -0.05196 0.00054 -865.21813 158.94986 -509.69002 -0.01545 0.00000 0.00000 0.00000 - C 4.98289 -0.23252 -0.20692 -0.06444 0.06589 -0.03855 -230.17325 -1304.67302 288.39547 -0.00854 0.00000 0.00000 0.00000 - C 2.80611 1.06715 -0.49579 -0.01001 0.02885 0.02559 614.48655 1532.72822 264.66737 0.01755 0.00000 0.00000 0.00000 - C 4.21544 1.05584 -0.46287 0.03801 -0.01153 0.03561 -2063.59758 -1145.93273 407.21294 -0.02307 0.00000 0.00000 0.00000 - C 6.40004 0.11156 10.24262 -0.00164 0.04959 0.05214 -314.38808 294.58319 -307.86367 0.01908 0.00000 0.00000 0.00000 - C 0.73283 0.14377 10.57076 0.00453 -0.00875 -0.03816 534.41722 -1402.54832 539.18681 0.02478 0.00000 0.00000 0.00000 - C 7.12247 1.34428 10.26505 0.01370 0.02735 0.03297 597.33389 975.14696 249.87313 -0.02963 0.00000 0.00000 0.00000 - C 0.04743 1.35534 10.43904 -0.04388 0.01063 -0.00949 256.41746 -394.31493 375.93496 0.01261 0.00000 0.00000 0.00000 - C 2.05607 2.31874 -0.32348 0.10784 0.00519 -0.02413 -215.90613 -215.27171 604.33763 0.01924 0.00000 0.00000 0.00000 - C 4.92985 2.30161 -0.42831 0.00630 -0.02623 0.01252 -922.96914 41.10677 -123.82039 -0.01816 0.00000 0.00000 0.00000 - C 2.83791 3.52905 -0.28535 -0.08003 0.03282 -0.01417 535.30175 -1207.15003 -290.06904 -0.01849 0.00000 0.00000 0.00000 - C 4.20341 3.52421 -0.20413 0.04942 -0.02505 -0.02444 -410.84320 -88.71222 240.83058 0.02846 0.00000 0.00000 0.00000 - C 6.43348 2.61581 10.46869 -0.00358 -0.02772 -0.01881 -518.11224 49.18763 -694.88428 -0.00537 0.00000 0.00000 0.00000 - C 0.72110 2.58220 10.40509 0.00844 0.02679 0.01762 -565.46268 215.89536 1996.55419 -0.00860 0.00000 0.00000 0.00000 - C 7.07161 3.86309 10.47215 0.07571 -0.04059 -0.02107 1823.46434 786.62706 -1191.53991 0.01229 0.00000 0.00000 0.00000 - C 0.02588 3.85599 10.47331 -0.02509 -0.03258 0.00027 792.01775 -664.09889 778.81215 -0.02141 0.00000 0.00000 0.00000 -32 -time= 594.000 (fs) Energy= -186.42863 (Hartree) Temperature= 903.237 (Given Temp.= 635.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.33732 -0.21345 -0.41210 0.02621 0.08886 0.00444 44.24060 200.81665 305.83011 0.01247 0.00000 0.00000 0.00000 - C 0.62591 -0.04330 -0.65619 0.06135 -0.07525 0.03991 193.44874 719.89847 -205.07615 0.01721 0.00000 0.00000 0.00000 - C 7.09888 1.14643 -0.37785 -0.02069 -0.10198 -0.01739 -545.87330 -131.34123 -82.08747 -0.00167 0.00000 0.00000 0.00000 - C -0.03594 1.10294 -0.45594 0.00341 0.08696 -0.01422 -480.81228 -25.00854 337.95852 0.01418 0.00000 0.00000 0.00000 - C 2.11351 0.13754 10.37431 0.06672 -0.01503 0.00595 -781.38956 102.60414 167.39716 0.00220 0.00000 0.00000 0.00000 - C 5.03842 0.16733 10.56585 -0.02542 -0.03820 -0.03675 752.63975 284.16117 -1591.94448 0.01346 0.00000 0.00000 0.00000 - C 2.87273 1.36669 10.37739 0.02359 -0.01840 0.03869 1196.54891 185.31191 808.69419 -0.02536 0.00000 0.00000 0.00000 - C 4.37796 1.38229 10.61891 -0.08168 -0.00191 -0.04537 198.36167 -1077.07714 63.78052 -0.01142 0.00000 0.00000 0.00000 - C 6.38767 2.25701 -0.50066 -0.05169 0.10677 -0.00145 -333.48169 -918.17089 13.08776 0.00167 0.00000 0.00000 0.00000 - C 0.72892 2.38743 -0.45318 -0.09439 -0.01785 -0.00116 -1258.74155 332.89098 -454.53257 -0.01017 0.00000 0.00000 0.00000 - C 7.05773 3.60463 -0.66145 0.03131 -0.09638 0.04023 -753.04151 1676.01493 -675.54710 -0.00137 0.00000 0.00000 0.00000 - C -0.02683 3.61751 -0.54006 -0.00603 -0.01261 -0.02270 -541.37929 -174.84093 -1436.64756 -0.01264 0.00000 0.00000 0.00000 - C 2.16172 2.57762 10.46477 -0.00743 0.00539 -0.03159 117.43845 939.09096 250.69497 0.02395 0.00000 0.00000 0.00000 - C 5.02546 2.60893 10.46960 0.00107 0.00638 0.01134 1166.53074 -789.67315 567.63855 0.03104 0.00000 0.00000 0.00000 - C 2.87045 3.78834 10.26651 0.00172 0.03778 0.05013 1292.17548 769.96028 1172.48533 -0.01837 0.00000 0.00000 0.00000 - C 4.30923 3.82629 10.44486 -0.02064 0.01671 -0.00455 340.81702 177.34240 -1818.76785 -0.01923 0.00000 0.00000 0.00000 - C 2.06811 -0.09986 -0.48549 0.02111 -0.04275 0.00210 -830.28413 -55.90855 -506.95105 -0.02382 0.00000 0.00000 0.00000 - C 4.97792 -0.24283 -0.20563 -0.06183 0.07389 -0.03782 -496.25735 -1031.00377 128.77103 -0.01318 0.00000 0.00000 0.00000 - C 2.81183 1.08365 -0.49208 -0.03421 0.00255 0.02494 572.46716 1650.37224 370.12688 0.02403 0.00000 0.00000 0.00000 - C 4.19640 1.04392 -0.45733 0.06174 -0.00032 0.03472 -1904.38373 -1192.35967 553.92806 -0.02114 0.00000 0.00000 0.00000 - C 6.39683 0.11655 10.24170 0.01936 0.04686 0.04876 -320.85286 499.19740 -92.11893 0.01702 0.00000 0.00000 0.00000 - C 0.73836 0.12940 10.57457 -0.00304 0.00740 -0.03753 552.54283 -1437.23191 380.90061 0.02411 0.00000 0.00000 0.00000 - C 7.12900 1.35515 10.26890 0.00665 0.01634 0.03140 653.27813 1087.14964 385.85032 -0.02668 0.00000 0.00000 0.00000 - C 0.04818 1.35184 10.44240 -0.03894 0.00904 -0.00699 74.80738 -349.95908 336.28526 0.00656 0.00000 0.00000 0.00000 - C 2.05837 2.31681 -0.31844 0.09088 0.01059 -0.02622 229.94900 -193.59672 503.95133 0.01838 0.00000 0.00000 0.00000 - C 4.92089 2.30093 -0.42903 0.01043 -0.03583 0.01351 -895.98161 -67.30376 -71.99209 -0.02249 0.00000 0.00000 0.00000 - C 2.83995 3.51835 -0.28884 -0.08845 0.04421 -0.01367 203.98278 -1070.23686 -348.35001 -0.01626 0.00000 0.00000 0.00000 - C 4.20135 3.52229 -0.20274 0.05084 -0.03077 -0.02485 -206.22945 -192.12198 139.55225 0.03481 0.00000 0.00000 0.00000 - C 6.42816 2.61515 10.46097 0.01724 -0.01667 -0.01708 -532.38691 -65.41036 -771.90468 -0.00263 0.00000 0.00000 0.00000 - C 0.71580 2.58546 10.42576 0.01954 0.01619 0.01326 -530.02762 326.38877 2067.26608 -0.00676 0.00000 0.00000 0.00000 - C 7.09295 3.86927 10.45938 0.05062 -0.04450 -0.01887 2134.39816 618.07814 -1277.37196 0.00442 0.00000 0.00000 0.00000 - C 0.03275 3.84801 10.48110 -0.02909 -0.02749 -0.00096 687.49602 -798.03352 779.09297 -0.01232 0.00000 0.00000 0.00000 -32 -time= 595.000 (fs) Energy= -186.43362 (Hartree) Temperature= 920.687 (Given Temp.= 634.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.33884 -0.20778 -0.40887 0.01306 0.08976 0.00529 152.24351 566.85710 323.05748 0.01423 0.00000 0.00000 0.00000 - C 0.63037 -0.03924 -0.65659 0.05283 -0.07752 0.03829 445.94280 406.81540 -39.67507 0.01786 0.00000 0.00000 0.00000 - C 7.09259 1.14091 -0.37939 -0.01835 -0.09630 -0.01635 -629.38565 -551.79236 -153.59876 0.00127 0.00000 0.00000 0.00000 - C -0.04059 1.10628 -0.45316 0.00384 0.08249 -0.01555 -465.07244 333.97893 278.04900 0.01486 0.00000 0.00000 0.00000 - C 2.10847 0.13794 10.37622 0.08130 -0.01163 0.00733 -503.31686 40.20922 191.34721 0.00296 0.00000 0.00000 0.00000 - C 5.04487 0.16858 10.54847 -0.03206 -0.04493 -0.03306 645.03038 125.50785 -1738.05313 0.02031 0.00000 0.00000 0.00000 - C 2.88562 1.36777 10.38705 0.00718 -0.01443 0.03553 1289.67822 108.72376 965.52139 -0.02735 0.00000 0.00000 0.00000 - C 4.37657 1.37148 10.61767 -0.07475 0.01081 -0.04401 -139.49990 -1081.17881 -123.71633 -0.00952 0.00000 0.00000 0.00000 - C 6.38221 2.25226 -0.50059 -0.05398 0.11217 -0.00258 -545.67064 -474.25300 7.01606 -0.00264 0.00000 0.00000 0.00000 - C 0.71248 2.39001 -0.45775 -0.07032 -0.02113 0.00063 -1643.91731 258.03354 -457.74276 -0.01517 0.00000 0.00000 0.00000 - C 7.05152 3.61735 -0.66652 0.03494 -0.11112 0.03864 -621.18785 1272.34874 -507.16147 -0.00069 0.00000 0.00000 0.00000 - C -0.03247 3.61525 -0.55531 -0.00466 -0.00452 -0.01991 -564.40027 -226.28147 -1525.31481 -0.01058 0.00000 0.00000 0.00000 - C 2.16259 2.58720 10.46596 -0.00008 -0.00205 -0.02711 86.32614 958.04068 119.38803 0.01679 0.00000 0.00000 0.00000 - C 5.03713 2.60133 10.47572 -0.01822 0.01229 0.00748 1166.80530 -760.56451 612.40211 0.02693 0.00000 0.00000 0.00000 - C 2.88340 3.79757 10.28026 -0.01116 0.03151 0.04386 1294.71660 923.16925 1375.23701 -0.01164 0.00000 0.00000 0.00000 - C 4.31177 3.82875 10.42655 -0.00940 0.00954 0.00183 254.40560 245.69901 -1831.19053 -0.02242 0.00000 0.00000 0.00000 - C 2.06070 -0.10218 -0.49045 0.03177 -0.03353 0.00396 -740.26414 -232.13310 -496.50954 -0.02996 0.00000 0.00000 0.00000 - C 4.97043 -0.25005 -0.20591 -0.05498 0.07933 -0.03691 -749.74762 -722.41734 -27.79975 -0.01683 0.00000 0.00000 0.00000 - C 2.81613 1.10020 -0.48737 -0.05422 -0.02219 0.02367 429.21721 1655.09621 471.71938 0.02946 0.00000 0.00000 0.00000 - C 4.17997 1.03203 -0.45038 0.08162 0.00943 0.03325 -1642.91814 -1189.46984 695.26580 -0.01837 0.00000 0.00000 0.00000 - C 6.39443 0.12346 10.24279 0.04074 0.04070 0.04499 -239.86540 690.83569 109.42703 0.01379 0.00000 0.00000 0.00000 - C 0.74374 0.11538 10.57682 -0.01002 0.02247 -0.03659 538.02577 -1401.61970 224.62350 0.02166 0.00000 0.00000 0.00000 - C 7.13578 1.36665 10.27404 -0.00090 0.00488 0.02939 678.40864 1150.75506 514.05884 -0.02216 0.00000 0.00000 0.00000 - C 0.04732 1.34873 10.44547 -0.03146 0.00791 -0.00434 -86.20641 -311.39996 306.23852 0.00057 0.00000 0.00000 0.00000 - C 2.06442 2.31531 -0.31450 0.06554 0.01605 -0.02844 604.20530 -149.18774 393.93420 0.01639 0.00000 0.00000 0.00000 - C 4.91239 2.29878 -0.42919 0.01489 -0.04211 0.01445 -849.82015 -214.95981 -16.01885 -0.02495 0.00000 0.00000 0.00000 - C 2.83833 3.50951 -0.29287 -0.08841 0.05365 -0.01275 -161.83554 -884.00454 -403.55226 -0.01380 0.00000 0.00000 0.00000 - C 4.20139 3.51910 -0.20237 0.04642 -0.03442 -0.02524 4.28660 -318.45287 36.47578 0.03893 0.00000 0.00000 0.00000 - C 6.42356 2.61381 10.45258 0.03732 -0.00575 -0.01529 -459.38753 -133.98844 -839.69198 0.00080 0.00000 0.00000 0.00000 - C 0.71133 2.58938 10.44691 0.02993 0.00334 0.00860 -447.54775 392.07309 2114.68720 -0.00527 0.00000 0.00000 0.00000 - C 7.11631 3.87359 10.44587 0.02210 -0.04458 -0.01659 2335.78347 432.22758 -1350.78685 -0.00347 0.00000 0.00000 0.00000 - C 0.03840 3.83892 10.48883 -0.03034 -0.02013 -0.00213 564.96808 -908.66762 772.36355 -0.00197 0.00000 0.00000 0.00000 -32 -time= 596.000 (fs) Energy= -186.44112 (Hartree) Temperature= 950.561 (Given Temp.= 634.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34089 -0.19845 -0.40544 0.00166 0.08307 0.00504 205.10317 933.33866 342.83943 0.01508 0.00000 0.00000 0.00000 - C 0.63698 -0.03839 -0.65540 0.04038 -0.07331 0.03656 660.91902 84.77734 118.33938 0.01705 0.00000 0.00000 0.00000 - C 7.08557 1.13146 -0.38159 -0.01821 -0.08136 -0.01601 -701.18365 -945.33930 -220.10283 0.00374 0.00000 0.00000 0.00000 - C -0.04506 1.11300 -0.45104 0.00523 0.07024 -0.01727 -446.38920 671.92643 212.21193 0.01486 0.00000 0.00000 0.00000 - C 2.10682 0.13786 10.37842 0.09073 -0.00787 0.00915 -165.15500 -7.98489 220.34124 0.00358 0.00000 0.00000 0.00000 - C 5.04996 0.16798 10.52984 -0.03760 -0.04821 -0.02923 508.88969 -60.46822 -1863.69264 0.02578 0.00000 0.00000 0.00000 - C 2.89873 1.36826 10.39811 -0.00954 -0.00971 0.03131 1311.31701 48.56428 1105.98231 -0.02766 0.00000 0.00000 0.00000 - C 4.37210 1.36118 10.61463 -0.06405 0.02174 -0.04191 -446.77138 -1029.94576 -304.41347 -0.00751 0.00000 0.00000 0.00000 - C 6.37456 2.25217 -0.50062 -0.05062 0.10765 -0.00273 -764.83452 -8.97089 -3.69462 -0.00734 0.00000 0.00000 0.00000 - C 0.69324 2.39170 -0.46228 -0.04354 -0.02350 0.00237 -1923.66668 169.33781 -452.38883 -0.01897 0.00000 0.00000 0.00000 - C 7.04679 3.62542 -0.66997 0.03342 -0.11675 0.03763 -473.36856 806.49404 -344.80727 -0.00044 0.00000 0.00000 0.00000 - C -0.03828 3.61281 -0.57129 -0.00303 0.00240 -0.01637 -580.15968 -243.50625 -1598.05274 -0.00704 0.00000 0.00000 0.00000 - C 2.16344 2.59663 10.46603 0.00708 -0.00859 -0.02175 85.45269 943.71464 6.87623 0.00896 0.00000 0.00000 0.00000 - C 5.04797 2.59428 10.48212 -0.03657 0.01694 0.00333 1084.48828 -705.22531 639.40223 0.02157 0.00000 0.00000 0.00000 - C 2.89581 3.80804 10.29574 -0.02365 0.02372 0.03709 1240.73276 1047.36182 1547.52240 -0.00469 0.00000 0.00000 0.00000 - C 4.31392 3.83159 10.40842 0.00209 0.00212 0.00811 214.05728 283.49848 -1812.41850 -0.02457 0.00000 0.00000 0.00000 - C 2.05466 -0.10587 -0.49522 0.03993 -0.02506 0.00607 -604.78996 -368.89267 -477.16416 -0.03356 0.00000 0.00000 0.00000 - C 4.96071 -0.25396 -0.20770 -0.04498 0.08185 -0.03581 -971.75733 -390.97750 -179.82932 -0.01919 0.00000 0.00000 0.00000 - C 2.81816 1.11574 -0.48170 -0.06704 -0.04454 0.02199 203.06943 1553.45160 566.33068 0.03323 0.00000 0.00000 0.00000 - C 4.16701 1.02059 -0.44210 0.09514 0.01763 0.03125 -1296.40852 -1143.26110 828.00157 -0.01521 0.00000 0.00000 0.00000 - C 6.39373 0.13200 10.24574 0.05992 0.03227 0.04094 -70.46702 854.33222 294.16168 0.00960 0.00000 0.00000 0.00000 - C 0.74867 0.10238 10.57754 -0.01532 0.03556 -0.03542 493.39351 -1300.38717 72.37499 0.01748 0.00000 0.00000 0.00000 - C 7.14249 1.37829 10.28036 -0.00826 -0.00640 0.02702 670.51371 1163.80536 631.98130 -0.01628 0.00000 0.00000 0.00000 - C 0.04516 1.34596 10.44833 -0.02198 0.00726 -0.00159 -215.35621 -276.86833 286.40741 -0.00484 0.00000 0.00000 0.00000 - C 2.07312 2.31449 -0.31176 0.03572 0.02092 -0.03034 870.61942 -82.12068 274.25557 0.01406 0.00000 0.00000 0.00000 - C 4.90456 2.29491 -0.42875 0.01942 -0.04496 0.01524 -783.22500 -387.20693 43.60968 -0.02518 0.00000 0.00000 0.00000 - C 2.83308 3.50294 -0.29741 -0.08023 0.06139 -0.01143 -525.27022 -657.42087 -453.65472 -0.01154 0.00000 0.00000 0.00000 - C 4.20335 3.51452 -0.20305 0.03663 -0.03560 -0.02564 195.57616 -458.38094 -67.81081 0.04044 0.00000 0.00000 0.00000 - C 6.42054 2.61225 10.44360 0.05429 0.00438 -0.01340 -302.76036 -156.86092 -897.57578 0.00426 0.00000 0.00000 0.00000 - C 0.70811 2.59342 10.46828 0.03930 -0.01080 0.00385 -321.45993 403.44803 2137.08083 -0.00434 0.00000 0.00000 0.00000 - C 7.14043 3.87605 10.43176 -0.00792 -0.04166 -0.01407 2412.46475 245.82360 -1410.90310 -0.01052 0.00000 0.00000 0.00000 - C 0.04276 3.82906 10.49641 -0.02847 -0.01078 -0.00315 436.42633 -986.05656 758.78996 0.00921 0.00000 0.00000 0.00000 -32 -time= 597.000 (fs) Energy= -186.45033 (Hartree) Temperature= 988.743 (Given Temp.= 634.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34299 -0.18578 -0.40183 -0.00730 0.06801 0.00330 210.08209 1266.78363 360.35228 0.01528 0.00000 0.00000 0.00000 - C 0.64519 -0.04057 -0.65273 0.02511 -0.06406 0.03459 821.14221 -217.73975 267.64337 0.01506 0.00000 0.00000 0.00000 - C 7.07788 1.11874 -0.38443 -0.01892 -0.05817 -0.01609 -769.76048 -1271.63232 -284.08983 0.00603 0.00000 0.00000 0.00000 - C -0.04926 1.12255 -0.44965 0.00668 0.05161 -0.01918 -420.81156 954.92994 139.08724 0.01406 0.00000 0.00000 0.00000 - C 2.10892 0.13746 10.38098 0.09399 -0.00388 0.01142 209.77233 -40.29860 255.89536 0.00388 0.00000 0.00000 0.00000 - C 5.05346 0.16540 10.51016 -0.04074 -0.04765 -0.02560 349.52432 -258.33841 -1967.23528 0.02923 0.00000 0.00000 0.00000 - C 2.91134 1.36834 10.41035 -0.02600 -0.00468 0.02612 1260.16462 8.16231 1224.71573 -0.02623 0.00000 0.00000 0.00000 - C 4.36504 1.35187 10.60988 -0.04972 0.03003 -0.03913 -706.31929 -931.15008 -474.24809 -0.00524 0.00000 0.00000 0.00000 - C 6.36490 2.25652 -0.50077 -0.04231 0.09487 -0.00216 -966.25246 434.16252 -15.00871 -0.01211 0.00000 0.00000 0.00000 - C 0.67239 2.39241 -0.46666 -0.01704 -0.02427 0.00370 -2085.42675 71.07277 -438.64838 -0.02104 0.00000 0.00000 0.00000 - C 7.04347 3.62860 -0.67184 0.02685 -0.11326 0.03742 -331.53693 318.64757 -186.90834 -0.00119 0.00000 0.00000 0.00000 - C -0.04415 3.61050 -0.58780 -0.00125 0.00787 -0.01224 -587.38026 -231.41393 -1651.04413 -0.00268 0.00000 0.00000 0.00000 - C 2.16458 2.60563 10.46521 0.01335 -0.01403 -0.01564 113.81085 899.81481 -82.79400 0.00087 0.00000 0.00000 0.00000 - C 5.05722 2.58798 10.48859 -0.05155 0.02043 -0.00120 924.17672 -629.13915 647.20434 0.01517 0.00000 0.00000 0.00000 - C 2.90713 3.81940 10.31260 -0.03468 0.01480 0.03002 1132.17174 1135.48093 1686.04015 0.00206 0.00000 0.00000 0.00000 - C 4.31612 3.83448 10.39080 0.01256 -0.00512 0.01391 220.72243 289.64347 -1762.71148 -0.02539 0.00000 0.00000 0.00000 - C 2.05031 -0.11056 -0.49970 0.04554 -0.01756 0.00834 -434.95984 -468.69522 -447.94777 -0.03460 0.00000 0.00000 0.00000 - C 4.94923 -0.25447 -0.21096 -0.03296 0.08091 -0.03433 -1148.06222 -50.56798 -325.67593 -0.02017 0.00000 0.00000 0.00000 - C 2.81741 1.12930 -0.47519 -0.07088 -0.06406 0.02008 -74.67335 1356.06903 651.59569 0.03479 0.00000 0.00000 0.00000 - C 4.15808 1.00999 -0.43261 0.10020 0.02470 0.02866 -893.07900 -1060.35222 948.99494 -0.01192 0.00000 0.00000 0.00000 - C 6.39550 0.14180 10.25033 0.07418 0.02263 0.03680 176.79882 979.41456 459.89980 0.00467 0.00000 0.00000 0.00000 - C 0.75293 0.09096 10.57680 -0.01818 0.04602 -0.03412 425.89137 -1142.23884 -74.15084 0.01179 0.00000 0.00000 0.00000 - C 7.14879 1.38956 10.28774 -0.01471 -0.01700 0.02443 630.43855 1126.92898 737.36035 -0.00930 0.00000 0.00000 0.00000 - C 0.04213 1.34352 10.45110 -0.01110 0.00696 0.00116 -303.86238 -244.47519 277.18242 -0.00927 0.00000 0.00000 0.00000 - C 2.08322 2.31454 -0.31029 0.00491 0.02454 -0.03169 1009.76236 4.70069 146.78898 0.01204 0.00000 0.00000 0.00000 - C 4.89760 2.28922 -0.42769 0.02351 -0.04448 0.01586 -696.18421 -568.73407 105.81781 -0.02313 0.00000 0.00000 0.00000 - C 2.82457 3.49895 -0.30238 -0.06521 0.06730 -0.00984 -850.69253 -398.80589 -496.69689 -0.00958 0.00000 0.00000 0.00000 - C 4.20679 3.50851 -0.20478 0.02296 -0.03389 -0.02604 344.55875 -600.77386 -172.83611 0.03915 0.00000 0.00000 0.00000 - C 6.41977 2.61087 10.43416 0.06599 0.01335 -0.01141 -76.55664 -137.40010 -944.71209 0.00715 0.00000 0.00000 0.00000 - C 0.70654 2.59697 10.48961 0.04731 -0.02488 -0.00093 -156.77609 355.32494 2133.45185 -0.00400 0.00000 0.00000 0.00000 - C 7.16401 3.87677 10.41720 -0.03734 -0.03675 -0.01132 2358.01790 72.13351 -1456.15011 -0.01601 0.00000 0.00000 0.00000 - C 0.04592 3.81884 10.50380 -0.02341 -0.00018 -0.00405 315.29894 -1021.51406 738.82765 0.02061 0.00000 0.00000 0.00000 -32 -time= 598.000 (fs) Energy= -186.45992 (Hartree) Temperature= 1026.845 (Given Temp.= 633.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34477 -0.17047 -0.39814 -0.01439 0.04521 0.00037 177.51666 1530.63385 369.35551 0.01505 0.00000 0.00000 0.00000 - C 0.65433 -0.04535 -0.64866 0.00839 -0.05165 0.03219 914.23371 -478.28507 406.37345 0.01224 0.00000 0.00000 0.00000 - C 7.06950 1.10379 -0.38790 -0.01841 -0.02876 -0.01635 -838.01834 -1495.04074 -346.79866 0.00837 0.00000 0.00000 0.00000 - C -0.05315 1.13410 -0.44906 0.00717 0.02851 -0.02082 -388.17810 1155.24471 58.46822 0.01248 0.00000 0.00000 0.00000 - C 2.11486 0.13690 10.38398 0.09079 0.00024 0.01408 593.42201 -55.77038 299.55877 0.00380 0.00000 0.00000 0.00000 - C 5.05524 0.16089 10.48968 -0.04030 -0.04326 -0.02233 177.83306 -450.96944 -2048.31981 0.03042 0.00000 0.00000 0.00000 - C 2.92272 1.36823 10.42352 -0.04157 0.00021 0.02028 1137.86654 -11.19162 1316.86967 -0.02319 0.00000 0.00000 0.00000 - C 4.35602 1.34391 10.60359 -0.03236 0.03527 -0.03589 -901.91361 -796.32899 -629.29244 -0.00257 0.00000 0.00000 0.00000 - C 6.35362 2.26470 -0.50101 -0.03067 0.07642 -0.00116 -1128.21549 818.65564 -23.82276 -0.01650 0.00000 0.00000 0.00000 - C 0.65109 2.39212 -0.47085 0.00734 -0.02281 0.00440 -2129.78000 -29.54075 -418.14946 -0.02115 0.00000 0.00000 0.00000 - C 7.04130 3.62709 -0.67215 0.01649 -0.10193 0.03781 -217.10054 -150.69244 -30.94892 -0.00311 0.00000 0.00000 0.00000 - C -0.05000 3.60854 -0.60461 0.00058 0.01170 -0.00762 -585.25092 -196.23601 -1681.11737 0.00176 0.00000 0.00000 0.00000 - C 2.16625 2.61394 10.46374 0.01827 -0.01825 -0.00904 167.30370 831.07938 -146.14563 -0.00707 0.00000 0.00000 0.00000 - C 5.06423 2.58261 10.49493 -0.06116 0.02293 -0.00607 701.00711 -537.47125 634.18999 0.00799 0.00000 0.00000 0.00000 - C 2.91689 3.83122 10.33048 -0.04303 0.00506 0.02291 975.74826 1182.31600 1788.52832 0.00819 0.00000 0.00000 0.00000 - C 4.31882 3.83713 10.37396 0.02079 -0.01202 0.01903 269.63682 265.01305 -1683.96733 -0.02474 0.00000 0.00000 0.00000 - C 2.04788 -0.11591 -0.50379 0.04861 -0.01079 0.01059 -242.46258 -535.10023 -408.27664 -0.03332 0.00000 0.00000 0.00000 - C 4.93653 -0.25164 -0.21559 -0.01991 0.07581 -0.03242 -1269.36499 282.49823 -462.85017 -0.01992 0.00000 0.00000 0.00000 - C 2.81376 1.14006 -0.46793 -0.06584 -0.08026 0.01817 -364.97757 1076.14938 725.98896 0.03382 0.00000 0.00000 0.00000 - C 4.15337 1.00053 -0.42206 0.09605 0.03116 0.02550 -470.35531 -945.83687 1054.96842 -0.00859 0.00000 0.00000 0.00000 - C 6.40029 0.15240 10.25639 0.08140 0.01241 0.03268 479.46133 1060.34693 605.33108 -0.00071 0.00000 0.00000 0.00000 - C 0.75639 0.08156 10.57467 -0.01839 0.05358 -0.03267 345.97602 -939.08293 -213.54173 0.00509 0.00000 0.00000 0.00000 - C 7.15441 1.39999 10.29602 -0.01957 -0.02649 0.02172 562.26027 1043.18895 828.55224 -0.00149 0.00000 0.00000 0.00000 - C 0.03867 1.34139 10.45389 0.00053 0.00681 0.00378 -345.72476 -212.87809 278.41559 -0.01250 0.00000 0.00000 0.00000 - C 2.09339 2.31559 -0.31015 -0.02416 0.02637 -0.03233 1017.55221 105.46045 14.64538 0.01065 0.00000 0.00000 0.00000 - C 4.89169 2.28178 -0.42600 0.02674 -0.04090 0.01628 -590.99817 -744.50884 169.59571 -0.01910 0.00000 0.00000 0.00000 - C 2.81349 3.49778 -0.30769 -0.04550 0.07091 -0.00813 -1108.16582 -117.34930 -531.14730 -0.00780 0.00000 0.00000 0.00000 - C 4.21114 3.50118 -0.20756 0.00742 -0.02899 -0.02627 434.70017 -732.65042 -277.81560 0.03510 0.00000 0.00000 0.00000 - C 6.42173 2.61006 10.42435 0.07074 0.02091 -0.00921 195.56100 -80.88408 -980.06305 0.00909 0.00000 0.00000 0.00000 - C 0.70694 2.59946 10.51065 0.05340 -0.03739 -0.00571 39.57284 248.70452 2103.26631 -0.00417 0.00000 0.00000 0.00000 - C 7.18577 3.87597 10.40235 -0.06396 -0.03065 -0.00839 2175.59286 -79.77599 -1484.85225 -0.01962 0.00000 0.00000 0.00000 - C 0.04807 3.80875 10.51093 -0.01561 0.01068 -0.00480 215.26163 -1009.69765 713.00151 0.03148 0.00000 0.00000 0.00000 -32 -time= 599.000 (fs) Energy= -186.46834 (Hartree) Temperature= 1053.957 (Given Temp.= 633.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34593 -0.15356 -0.39449 -0.02082 0.01655 -0.00326 115.66957 1691.77639 364.94995 0.01463 0.00000 0.00000 0.00000 - C 0.66368 -0.05217 -0.64334 -0.00827 -0.03794 0.02930 934.12924 -682.53221 531.86417 0.00886 0.00000 0.00000 0.00000 - C 7.06049 1.08790 -0.39198 -0.01498 0.00435 -0.01657 -900.19905 -1589.26843 -408.41367 0.01093 0.00000 0.00000 0.00000 - C -0.05667 1.14664 -0.44934 0.00607 0.00301 -0.02188 -352.60622 1253.84257 -27.94596 0.01026 0.00000 0.00000 0.00000 - C 2.12442 0.13636 10.38750 0.08143 0.00454 0.01698 956.39118 -53.90103 352.49116 0.00341 0.00000 0.00000 0.00000 - C 5.05533 0.15467 10.46861 -0.03557 -0.03529 -0.01926 9.72809 -621.27535 -2107.44976 0.02945 0.00000 0.00000 0.00000 - C 2.93221 1.36813 10.43731 -0.05554 0.00473 0.01408 949.28903 -10.15970 1379.06886 -0.01891 0.00000 0.00000 0.00000 - C 4.34582 1.33752 10.59593 -0.01301 0.03757 -0.03246 -1020.30135 -639.03964 -766.57866 0.00055 0.00000 0.00000 0.00000 - C 6.34126 2.27589 -0.50130 -0.01736 0.05493 -0.00003 -1236.07091 1119.10244 -28.28887 -0.02005 0.00000 0.00000 0.00000 - C 0.63043 2.39089 -0.47478 0.02879 -0.01889 0.00440 -2065.82831 -122.62281 -393.54839 -0.01929 0.00000 0.00000 0.00000 - C 7.03984 3.62143 -0.67090 0.00432 -0.08479 0.03835 -145.99217 -566.40570 124.57085 -0.00609 0.00000 0.00000 0.00000 - C -0.05574 3.60708 -0.62147 0.00229 0.01380 -0.00266 -573.56866 -145.12777 -1685.73803 0.00554 0.00000 0.00000 0.00000 - C 2.16865 2.62137 10.46193 0.02150 -0.02136 -0.00212 239.60642 743.02586 -180.96014 -0.01438 0.00000 0.00000 0.00000 - C 5.06862 2.57826 10.50092 -0.06425 0.02457 -0.01127 439.04216 -434.87865 599.15086 0.00034 0.00000 0.00000 0.00000 - C 2.92472 3.84307 10.34902 -0.04767 -0.00522 0.01593 783.78063 1184.29543 1854.01967 0.01344 0.00000 0.00000 0.00000 - C 4.32233 3.83925 10.35817 0.02569 -0.01845 0.02347 350.64242 211.47628 -1579.24509 -0.02266 0.00000 0.00000 0.00000 - C 2.04749 -0.12162 -0.50737 0.04905 -0.00442 0.01269 -39.20701 -570.85978 -358.41769 -0.03007 0.00000 0.00000 0.00000 - C 4.92323 -0.24575 -0.22147 -0.00656 0.06608 -0.02994 -1330.84659 588.95456 -588.55715 -0.01872 0.00000 0.00000 0.00000 - C 2.80747 1.14736 -0.46004 -0.05378 -0.09230 0.01643 -629.23197 729.84845 788.91294 0.03036 0.00000 0.00000 0.00000 - C 4.15268 0.99250 -0.41063 0.08356 0.03741 0.02180 -68.90408 -803.02182 1142.73092 -0.00511 0.00000 0.00000 0.00000 - C 6.40835 0.16334 10.26368 0.08050 0.00187 0.02855 805.71951 1094.40882 729.67992 -0.00625 0.00000 0.00000 0.00000 - C 0.75904 0.07452 10.57122 -0.01617 0.05815 -0.03100 265.05225 -704.38966 -344.24270 -0.00204 0.00000 0.00000 0.00000 - C 7.15915 1.40917 10.30507 -0.02225 -0.03438 0.01906 473.09219 917.94371 904.40203 0.00683 0.00000 0.00000 0.00000 - C 0.03529 1.33957 10.45678 0.01214 0.00663 0.00615 -338.03096 -181.56177 289.42715 -0.01447 0.00000 0.00000 0.00000 - C 2.10242 2.31771 -0.31133 -0.04945 0.02601 -0.03236 902.29994 211.93414 -118.28580 0.00979 0.00000 0.00000 0.00000 - C 4.88697 2.27278 -0.42366 0.02864 -0.03438 0.01650 -471.90668 -900.47020 233.61192 -0.01364 0.00000 0.00000 0.00000 - C 2.80072 3.49953 -0.31325 -0.02345 0.07149 -0.00643 -1277.17463 175.36743 -556.13748 -0.00594 0.00000 0.00000 0.00000 - C 4.21572 3.49279 -0.21137 -0.00800 -0.02092 -0.02627 458.25380 -839.93174 -381.21683 0.02854 0.00000 0.00000 0.00000 - C 6.42655 2.61012 10.41433 0.06776 0.02687 -0.00674 482.61074 6.16761 -1002.33681 0.00984 0.00000 0.00000 0.00000 - C 0.70952 2.60037 10.53111 0.05708 -0.04678 -0.01049 258.00437 91.38676 2046.35870 -0.00470 0.00000 0.00000 0.00000 - C 7.20456 3.87393 10.38740 -0.08567 -0.02401 -0.00534 1878.72901 -204.21839 -1495.77544 -0.02140 0.00000 0.00000 0.00000 - C 0.04955 3.79925 10.51775 -0.00599 0.02059 -0.00549 147.82806 -949.86582 681.89937 0.04097 0.00000 0.00000 0.00000 -32 -time= 600.000 (fs) Energy= -186.47430 (Hartree) Temperature= 1059.966 (Given Temp.= 633.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34621 -0.13629 -0.39105 -0.02759 -0.01517 -0.00692 28.14049 1726.24502 344.40494 0.01421 0.00000 0.00000 0.00000 - C 0.67249 -0.06042 -0.63693 -0.02354 -0.02442 0.02586 881.86981 -824.44169 641.31215 0.00505 0.00000 0.00000 0.00000 - C 7.05106 1.07250 -0.39667 -0.00796 0.03840 -0.01665 -943.82939 -1540.19277 -468.24693 0.01367 0.00000 0.00000 0.00000 - C -0.05988 1.15906 -0.45051 0.00327 -0.02280 -0.02227 -320.83794 1241.50208 -116.99212 0.00764 0.00000 0.00000 0.00000 - C 2.13713 0.13602 10.39165 0.06690 0.00904 0.01986 1270.93073 -34.24069 415.06646 0.00285 0.00000 0.00000 0.00000 - C 5.05397 0.14714 10.44716 -0.02673 -0.02428 -0.01607 -136.08516 -753.50545 -2144.83568 0.02669 0.00000 0.00000 0.00000 - C 2.93924 1.36822 10.45141 -0.06688 0.00872 0.00798 703.22449 9.41142 1409.55196 -0.01385 0.00000 0.00000 0.00000 - C 4.33528 1.33279 10.58708 0.00687 0.03733 -0.02915 -1053.48326 -472.67609 -884.40562 0.00390 0.00000 0.00000 0.00000 - C 6.32843 2.28911 -0.50157 -0.00398 0.03258 0.00106 -1282.83079 1321.96138 -27.86713 -0.02240 0.00000 0.00000 0.00000 - C 0.61136 2.38892 -0.47846 0.04694 -0.01266 0.00370 -1907.33186 -197.52751 -367.79107 -0.01573 0.00000 0.00000 0.00000 - C 7.03859 3.61241 -0.66811 -0.00767 -0.06416 0.03839 -125.42124 -902.37708 279.09227 -0.00971 0.00000 0.00000 0.00000 - C -0.06127 3.60623 -0.63810 0.00383 0.01414 0.00264 -552.89072 -85.78500 -1663.45084 0.00811 0.00000 0.00000 0.00000 - C 2.17188 2.62778 10.46007 0.02298 -0.02347 0.00483 322.91153 640.96383 -186.07663 -0.02062 0.00000 0.00000 0.00000 - C 5.07029 2.57500 10.50633 -0.06098 0.02540 -0.01666 167.36129 -325.75304 541.22361 -0.00733 0.00000 0.00000 0.00000 - C 2.93046 3.85446 10.36785 -0.04794 -0.01580 0.00919 573.20697 1139.59457 1882.73927 0.01757 0.00000 0.00000 0.00000 - C 4.32681 3.84056 10.34364 0.02657 -0.02426 0.02726 448.90413 131.77968 -1452.10455 -0.01932 0.00000 0.00000 0.00000 - C 2.04911 -0.12739 -0.51036 0.04657 0.00188 0.01446 162.34954 -577.71063 -299.43944 -0.02521 0.00000 0.00000 0.00000 - C 4.90991 -0.23728 -0.22847 0.00663 0.05161 -0.02692 -1331.50298 847.88798 -699.57093 -0.01685 0.00000 0.00000 0.00000 - C 2.79910 1.15073 -0.45163 -0.03776 -0.09886 0.01503 -837.01615 337.62026 840.64244 0.02482 0.00000 0.00000 0.00000 - C 4.15543 0.98616 -0.39854 0.06474 0.04360 0.01774 274.54610 -634.08259 1209.48253 -0.00135 0.00000 0.00000 0.00000 - C 6.41954 0.17415 10.27201 0.07175 -0.00889 0.02424 1119.41566 1080.53136 832.17375 -0.01159 0.00000 0.00000 0.00000 - C 0.76098 0.07000 10.56658 -0.01216 0.05972 -0.02903 193.62901 -452.48385 -464.38996 -0.00895 0.00000 0.00000 0.00000 - C 7.16287 1.41676 10.31471 -0.02238 -0.04016 0.01655 372.69555 759.12686 964.62065 0.01522 0.00000 0.00000 0.00000 - C 0.03247 1.33806 10.45987 0.02304 0.00627 0.00815 -281.67096 -150.85546 308.87318 -0.01525 0.00000 0.00000 0.00000 - C 2.10924 2.32086 -0.31381 -0.06943 0.02318 -0.03192 682.11428 314.25972 -248.46237 0.00888 0.00000 0.00000 0.00000 - C 4.88351 2.26254 -0.42070 0.02902 -0.02516 0.01651 -345.35778 -1023.50174 296.56449 -0.00744 0.00000 0.00000 0.00000 - C 2.78724 3.50418 -0.31896 -0.00126 0.06804 -0.00478 -1348.05934 464.59838 -571.52583 -0.00374 0.00000 0.00000 0.00000 - C 4.21989 3.48369 -0.21618 -0.02180 -0.01022 -0.02597 416.49557 -909.05289 -481.29612 0.02002 0.00000 0.00000 0.00000 - C 6.43406 2.61128 10.40423 0.05769 0.03094 -0.00404 750.51868 116.02408 -1010.21228 0.00940 0.00000 0.00000 0.00000 - C 0.71439 2.59935 10.55074 0.05787 -0.05192 -0.01504 486.58582 -101.92676 1963.13583 -0.00544 0.00000 0.00000 0.00000 - C 7.21947 3.87095 10.37251 -0.10069 -0.01722 -0.00211 1491.01068 -298.50022 -1488.20794 -0.02158 0.00000 0.00000 0.00000 - C 0.05075 3.79078 10.52421 0.00414 0.02851 -0.00617 120.40725 -846.89316 645.99194 0.04831 0.00000 0.00000 0.00000 -32 -time= 601.000 (fs) Energy= -186.47726 (Hartree) Temperature= 1039.401 (Given Temp.= 632.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34535 -0.12006 -0.38797 -0.03482 -0.04672 -0.01016 -85.27213 1623.65631 308.07801 0.01386 0.00000 0.00000 0.00000 - C 0.68014 -0.06947 -0.62961 -0.03633 -0.01197 0.02197 764.93265 -904.80637 731.91144 0.00088 0.00000 0.00000 0.00000 - C 7.04151 1.05903 -0.40192 0.00199 0.07041 -0.01654 -954.15062 -1347.06273 -525.22197 0.01620 0.00000 0.00000 0.00000 - C -0.06288 1.17025 -0.45256 -0.00066 -0.04694 -0.02188 -299.92594 1119.14619 -205.18556 0.00495 0.00000 0.00000 0.00000 - C 2.15227 0.13606 10.39652 0.04854 0.01364 0.02243 1514.40142 3.53484 486.47653 0.00240 0.00000 0.00000 0.00000 - C 5.05155 0.13879 10.42556 -0.01482 -0.01103 -0.01239 -242.11619 -834.95825 -2160.00468 0.02270 0.00000 0.00000 0.00000 - C 2.94337 1.36867 10.46550 -0.07426 0.01206 0.00227 413.42125 44.81648 1409.03572 -0.00850 0.00000 0.00000 0.00000 - C 4.32527 1.32970 10.57725 0.02530 0.03526 -0.02613 -1000.65900 -309.00125 -982.69578 0.00705 0.00000 0.00000 0.00000 - C 6.31574 2.30335 -0.50180 0.00846 0.01081 0.00203 -1268.91561 1423.98491 -22.86605 -0.02335 0.00000 0.00000 0.00000 - C 0.59465 2.38647 -0.48190 0.06174 -0.00478 0.00239 -1670.69898 -244.58187 -343.98850 -0.01098 0.00000 0.00000 0.00000 - C 7.03705 3.60097 -0.66382 -0.01780 -0.04197 0.03758 -153.81380 -1143.29504 429.41843 -0.01327 0.00000 0.00000 0.00000 - C -0.06651 3.60597 -0.65424 0.00511 0.01276 0.00811 -524.25802 -25.98930 -1613.51714 0.00931 0.00000 0.00000 0.00000 - C 2.17597 2.63308 10.45845 0.02277 -0.02479 0.01159 409.20933 530.02299 -161.95211 -0.02546 0.00000 0.00000 0.00000 - C 5.06943 2.57286 10.51094 -0.05249 0.02541 -0.02214 -85.75096 -214.30947 460.43935 -0.01455 0.00000 0.00000 0.00000 - C 2.93410 3.86494 10.38661 -0.04377 -0.02636 0.00260 363.82225 1048.24763 1876.04804 0.02037 0.00000 0.00000 0.00000 - C 4.33228 3.84086 10.33058 0.02344 -0.02921 0.03051 546.91800 29.55517 -1306.55779 -0.01501 0.00000 0.00000 0.00000 - C 2.05260 -0.13296 -0.51270 0.04094 0.00835 0.01577 348.79872 -556.44229 -233.27370 -0.01903 0.00000 0.00000 0.00000 - C 4.89718 -0.22689 -0.23640 0.01941 0.03288 -0.02342 -1273.10488 1038.83079 -793.08316 -0.01455 0.00000 0.00000 0.00000 - C 2.78938 1.14999 -0.44281 -0.02090 -0.09872 0.01393 -971.62305 -74.25241 882.29878 0.01788 0.00000 0.00000 0.00000 - C 4.16075 0.98175 -0.38600 0.04214 0.04942 0.01349 532.59869 -440.99298 1253.55133 0.00278 0.00000 0.00000 0.00000 - C 6.43340 0.18434 10.28112 0.05656 -0.01985 0.01950 1386.25371 1018.82297 911.68937 -0.01624 0.00000 0.00000 0.00000 - C 0.76237 0.06802 10.56086 -0.00710 0.05848 -0.02660 139.39920 -197.82156 -572.05538 -0.01505 0.00000 0.00000 0.00000 - C 7.16560 1.42254 10.32481 -0.01988 -0.04342 0.01431 272.47892 577.17815 1009.58809 0.02306 0.00000 0.00000 0.00000 - C 0.03066 1.33685 10.46322 0.03248 0.00574 0.00974 -180.91195 -121.67563 334.95441 -0.01496 0.00000 0.00000 0.00000 - C 2.11306 2.32487 -0.31754 -0.08317 0.01801 -0.03116 382.38956 401.59049 -373.00428 0.00724 0.00000 0.00000 0.00000 - C 4.88133 2.25152 -0.41713 0.02766 -0.01360 0.01639 -218.68537 -1102.23634 357.08089 -0.00126 0.00000 0.00000 0.00000 - C 2.77402 3.51149 -0.32474 0.01934 0.05984 -0.00327 -1321.51841 731.70343 -577.57962 -0.00100 0.00000 0.00000 0.00000 - C 4.22306 3.47440 -0.22194 -0.03306 0.00214 -0.02539 317.63880 -929.43319 -576.05926 0.01036 0.00000 0.00000 0.00000 - C 6.44374 2.61368 10.39420 0.04212 0.03284 -0.00115 968.57368 239.72536 -1002.92435 0.00804 0.00000 0.00000 0.00000 - C 0.72150 2.59624 10.56930 0.05557 -0.05212 -0.01930 711.57327 -311.67256 1855.55991 -0.00616 0.00000 0.00000 0.00000 - C 7.22991 3.86733 10.35790 -0.10761 -0.01055 0.00150 1044.52171 -361.80508 -1461.79229 -0.02046 0.00000 0.00000 0.00000 - C 0.05210 3.78367 10.53027 0.01318 0.03377 -0.00705 134.47377 -710.47937 605.63132 0.05279 0.00000 0.00000 0.00000 -32 -time= 602.000 (fs) Energy= -186.47760 (Hartree) Temperature= 993.562 (Given Temp.= 632.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.34310 -0.10617 -0.38538 -0.04146 -0.07435 -0.01270 -224.96533 1389.05496 258.33570 0.01329 0.00000 0.00000 0.00000 - C 0.68610 -0.07876 -0.62160 -0.04600 -0.00109 0.01778 595.98321 -929.03796 801.67347 -0.00359 0.00000 0.00000 0.00000 - C 7.03231 1.04880 -0.40770 0.01292 0.09709 -0.01629 -920.11927 -1023.28376 -578.34765 0.01803 0.00000 0.00000 0.00000 - C -0.06582 1.17922 -0.45545 -0.00486 -0.06755 -0.02085 -294.48272 897.34308 -288.78028 0.00243 0.00000 0.00000 0.00000 - C 2.16898 0.13665 10.40217 0.02780 0.01802 0.02447 1671.22228 59.08921 564.80995 0.00229 0.00000 0.00000 0.00000 - C 5.04859 0.13022 10.40404 -0.00147 0.00338 -0.00823 -296.00025 -857.23165 -2151.82773 0.01806 0.00000 0.00000 0.00000 - C 2.94437 1.36960 10.47930 -0.07630 0.01476 -0.00281 99.33675 92.80354 1380.10029 -0.00331 0.00000 0.00000 0.00000 - C 4.31657 1.32813 10.56663 0.04038 0.03189 -0.02352 -870.32127 -156.77372 -1062.51666 0.00944 0.00000 0.00000 0.00000 - C 6.30374 2.31765 -0.50194 0.01927 -0.00956 0.00292 -1199.96213 1429.42096 -13.89767 -0.02277 0.00000 0.00000 0.00000 - C 0.58092 2.38390 -0.48515 0.07313 0.00350 0.00064 -1373.54050 -257.42149 -324.83257 -0.00562 0.00000 0.00000 0.00000 - C 7.03483 3.58814 -0.65811 -0.02506 -0.01968 0.03579 -222.25461 -1283.37774 571.09408 -0.01607 0.00000 0.00000 0.00000 - C -0.07140 3.60623 -0.66961 0.00602 0.00989 0.01359 -489.19048 26.78373 -1536.56199 0.00925 0.00000 0.00000 0.00000 - C 2.18088 2.63723 10.45735 0.02109 -0.02551 0.01790 490.96732 414.55971 -110.24748 -0.02869 0.00000 0.00000 0.00000 - C 5.06646 2.57181 10.51452 -0.04050 0.02460 -0.02741 -297.50641 -104.82599 357.70357 -0.02077 0.00000 0.00000 0.00000 - C 2.93585 3.87407 10.40497 -0.03578 -0.03640 -0.00373 175.43485 912.29510 1835.74593 0.02170 0.00000 0.00000 0.00000 - C 4.33856 3.83996 10.31911 0.01688 -0.03297 0.03339 627.66540 -90.35931 -1146.60252 -0.01008 0.00000 0.00000 0.00000 - C 2.05766 -0.13803 -0.51432 0.03211 0.01501 0.01654 506.27671 -507.23697 -162.57159 -0.01182 0.00000 0.00000 0.00000 - C 4.88559 -0.21544 -0.24507 0.03136 0.01135 -0.01960 -1159.38924 1144.75022 -866.98830 -0.01187 0.00000 0.00000 0.00000 - C 2.77908 1.14524 -0.43366 -0.00547 -0.09126 0.01309 -1030.47742 -474.83874 915.20371 0.01027 0.00000 0.00000 0.00000 - C 4.16765 0.97948 -0.37326 0.01815 0.05432 0.00939 689.99607 -227.44408 1274.56307 0.00721 0.00000 0.00000 0.00000 - C 6.44920 0.19344 10.29079 0.03700 -0.03065 0.01424 1579.25556 910.22241 966.53104 -0.01983 0.00000 0.00000 0.00000 - C 0.76344 0.06848 10.55421 -0.00167 0.05467 -0.02367 106.64752 46.06897 -664.93059 -0.01986 0.00000 0.00000 0.00000 - C 7.16744 1.42638 10.33522 -0.01488 -0.04370 0.01238 184.00596 384.45546 1040.58573 0.02968 0.00000 0.00000 0.00000 - C 0.03023 1.33590 10.46687 0.03976 0.00509 0.01087 -43.52437 -94.94937 365.63931 -0.01372 0.00000 0.00000 0.00000 - C 2.11339 2.32951 -0.32244 -0.09039 0.01101 -0.03013 32.78566 464.14120 -489.91129 0.00431 0.00000 0.00000 0.00000 - C 4.88033 2.24024 -0.41298 0.02470 -0.00014 0.01611 -99.94356 -1127.74923 414.27437 0.00420 0.00000 0.00000 0.00000 - C 2.76195 3.52105 -0.33049 0.03715 0.04647 -0.00184 -1206.76996 955.92362 -575.15591 0.00230 0.00000 0.00000 0.00000 - C 4.22480 3.46545 -0.22858 -0.04141 0.01491 -0.02453 174.16816 -895.41859 -663.89698 0.00045 0.00000 0.00000 0.00000 - C 6.45488 2.61735 10.38440 0.02334 0.03201 0.00182 1114.02729 367.19208 -980.30275 0.00616 0.00000 0.00000 0.00000 - C 0.73069 2.59108 10.58656 0.05028 -0.04739 -0.02322 918.85859 -515.75296 1726.50871 -0.00667 0.00000 0.00000 0.00000 - C 7.23569 3.86338 10.34374 -0.10581 -0.00408 0.00569 577.26709 -394.96298 -1415.89809 -0.01837 0.00000 0.00000 0.00000 - C 0.05394 3.77814 10.53587 0.01995 0.03621 -0.00826 184.54911 -553.43970 560.50109 0.05397 0.00000 0.00000 0.00000 -32 -time= 603.000 (fs) Energy= -186.47649 (Hartree) Temperature= 930.481 (Given Temp.= 632.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.33924 -0.09573 -0.38339 -0.04574 -0.09451 -0.01455 -386.96706 1044.12254 198.81491 0.01213 0.00000 0.00000 0.00000 - C 0.69001 -0.08781 -0.61310 -0.05242 0.00809 0.01342 390.53935 -905.21479 849.72774 -0.00815 0.00000 0.00000 0.00000 - C 7.02392 1.04283 -0.41397 0.02229 0.11507 -0.01588 -839.58111 -596.85944 -627.08967 0.01866 0.00000 0.00000 0.00000 - C -0.06888 1.18517 -0.45910 -0.00831 -0.08282 -0.01936 -305.33943 595.04837 -364.86962 0.00026 0.00000 0.00000 0.00000 - C 2.18632 0.13795 10.40864 0.00624 0.02168 0.02579 1733.60227 130.67006 647.30154 0.00273 0.00000 0.00000 0.00000 - C 5.04566 0.12204 10.38284 0.01159 0.01761 -0.00383 -293.03683 -817.40579 -2119.91956 0.01322 0.00000 0.00000 0.00000 - C 2.94222 1.37110 10.49257 -0.07208 0.01673 -0.00727 -214.39609 150.08635 1326.74382 0.00142 0.00000 0.00000 0.00000 - C 4.30978 1.32791 10.55537 0.05053 0.02779 -0.02127 -679.49663 -22.15084 -1125.99631 0.01062 0.00000 0.00000 0.00000 - C 6.29289 2.33112 -0.50196 0.02812 -0.02809 0.00371 -1085.05365 1347.08617 -1.57838 -0.02056 0.00000 0.00000 0.00000 - C 0.57058 2.38154 -0.48827 0.08083 0.01073 -0.00144 -1034.07556 -235.32524 -312.33670 -0.00020 0.00000 0.00000 0.00000 - C 7.03165 3.57490 -0.65111 -0.02898 0.00173 0.03306 -317.55869 -1324.49344 699.47403 -0.01757 0.00000 0.00000 0.00000 - C -0.07590 3.60690 -0.68395 0.00639 0.00586 0.01891 -449.84483 66.26105 -1434.50798 0.00824 0.00000 0.00000 0.00000 - C 2.18650 2.64021 10.45701 0.01815 -0.02574 0.02357 561.88299 298.09362 -33.99600 -0.03015 0.00000 0.00000 0.00000 - C 5.06192 2.57180 10.51687 -0.02672 0.02288 -0.03222 -453.40427 -1.45853 235.26187 -0.02551 0.00000 0.00000 0.00000 - C 2.93609 3.88143 10.42262 -0.02512 -0.04533 -0.00966 24.39519 736.37155 1764.79922 0.02147 0.00000 0.00000 0.00000 - C 4.34533 3.83774 10.30936 0.00793 -0.03496 0.03589 677.30030 -221.83417 -975.76875 -0.00489 0.00000 0.00000 0.00000 - C 2.06388 -0.14234 -0.51523 0.02032 0.02162 0.01677 621.59641 -430.67301 -90.24978 -0.00388 0.00000 0.00000 0.00000 - C 4.87562 -0.20388 -0.25428 0.04180 -0.01100 -0.01580 -996.49153 1156.20564 -920.44419 -0.00888 0.00000 0.00000 0.00000 - C 2.76886 1.13692 -0.42425 0.00735 -0.07692 0.01234 -1021.48209 -831.96421 940.70913 0.00270 0.00000 0.00000 0.00000 - C 4.17508 0.97948 -0.36052 -0.00502 0.05739 0.00569 742.89573 0.66210 1274.10580 0.01153 0.00000 0.00000 0.00000 - C 6.46602 0.20102 10.30074 0.01536 -0.04082 0.00856 1681.89728 757.78976 995.16214 -0.02207 0.00000 0.00000 0.00000 - C 0.76440 0.07115 10.54680 0.00364 0.04857 -0.02023 96.58261 267.30152 -741.07369 -0.02309 0.00000 0.00000 0.00000 - C 7.16861 1.42833 10.34581 -0.00794 -0.04086 0.01072 117.78356 194.87057 1059.40365 0.03441 0.00000 0.00000 0.00000 - C 0.03142 1.33519 10.47086 0.04440 0.00448 0.01150 119.66732 -71.31166 398.82496 -0.01171 0.00000 0.00000 0.00000 - C 2.11003 2.33446 -0.32842 -0.09153 0.00301 -0.02882 -336.29692 494.87509 -597.68015 -0.00002 0.00000 0.00000 0.00000 - C 4.88036 2.22930 -0.40831 0.02036 0.01460 0.01571 3.62176 -1094.01722 467.32083 0.00857 0.00000 0.00000 0.00000 - C 2.75177 3.53221 -0.33614 0.05136 0.02837 -0.00053 -1018.84854 1116.12707 -565.13548 0.00603 0.00000 0.00000 0.00000 - C 4.22481 3.45737 -0.23602 -0.04670 0.02675 -0.02347 0.23334 -807.49717 -743.59650 -0.00887 0.00000 0.00000 0.00000 - C 6.46664 2.62222 10.37497 0.00356 0.02810 0.00472 1175.20014 486.40092 -943.06933 0.00421 0.00000 0.00000 0.00000 - C 0.74165 2.58415 10.60236 0.04242 -0.03847 -0.02683 1095.65734 -693.03481 1579.51910 -0.00684 0.00000 0.00000 0.00000 - C 7.23697 3.85938 10.33024 -0.09568 0.00219 0.01043 128.89042 -399.57551 -1349.70276 -0.01560 0.00000 0.00000 0.00000 - C 0.05654 3.77425 10.54097 0.02367 0.03609 -0.01001 260.12724 -389.15657 509.84613 0.05178 0.00000 0.00000 0.00000 -32 -time= 604.000 (fs) Energy= -186.47543 (Hartree) Temperature= 861.957 (Given Temp.= 631.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.33363 -0.08947 -0.38206 -0.04577 -0.10447 -0.01594 -560.16968 625.35405 133.10951 0.01014 0.00000 0.00000 0.00000 - C 0.69165 -0.09623 -0.60434 -0.05566 0.01553 0.00907 164.47213 -842.38922 876.25958 -0.01249 0.00000 0.00000 0.00000 - C 7.01670 1.04174 -0.42068 0.02775 0.12176 -0.01517 -721.22810 -109.22725 -670.87378 0.01770 0.00000 0.00000 0.00000 - C -0.07217 1.18756 -0.46341 -0.01013 -0.09142 -0.01757 -329.05056 238.63002 -431.50335 -0.00149 0.00000 0.00000 0.00000 - C 2.20334 0.14010 10.41595 -0.01461 0.02387 0.02635 1701.70170 214.53214 730.83531 0.00376 0.00000 0.00000 0.00000 - C 5.04330 0.11486 10.36219 0.02286 0.03038 0.00071 -236.23434 -718.75045 -2065.37780 0.00835 0.00000 0.00000 0.00000 - C 2.93722 1.37323 10.50510 -0.06135 0.01791 -0.01115 -500.39343 213.17613 1253.39283 0.00553 0.00000 0.00000 0.00000 - C 4.30526 1.32883 10.54362 0.05512 0.02332 -0.01922 -451.58803 91.58904 -1175.23928 0.01032 0.00000 0.00000 0.00000 - C 6.28354 2.34300 -0.50182 0.03483 -0.04445 0.00441 -934.86646 1188.38485 13.61619 -0.01675 0.00000 0.00000 0.00000 - C 0.56386 2.37970 -0.49135 0.08452 0.01547 -0.00364 -671.25295 -183.88890 -307.82643 0.00489 0.00000 0.00000 0.00000 - C 7.02740 3.56216 -0.64300 -0.02967 0.02154 0.02961 -424.92065 -1273.67528 810.82707 -0.01755 0.00000 0.00000 0.00000 - C -0.07999 3.60778 -0.69705 0.00625 0.00108 0.02396 -408.99130 87.93488 -1310.14700 0.00662 0.00000 0.00000 0.00000 - C 2.19267 2.64204 10.45764 0.01421 -0.02543 0.02844 617.10976 183.61397 63.02044 -0.02976 0.00000 0.00000 0.00000 - C 5.05645 2.57271 10.51783 -0.01262 0.02019 -0.03631 -547.09444 91.62786 96.52959 -0.02841 0.00000 0.00000 0.00000 - C 2.93531 3.88671 10.43929 -0.01323 -0.05235 -0.01501 -78.56755 527.74647 1667.23389 0.01974 0.00000 0.00000 0.00000 - C 4.35220 3.83417 10.30138 -0.00217 -0.03458 0.03799 687.14320 -356.62161 -797.53165 0.00022 0.00000 0.00000 0.00000 - C 2.07072 -0.14562 -0.51542 0.00629 0.02759 0.01655 683.65881 -328.51252 -19.01026 0.00437 0.00000 0.00000 0.00000 - C 4.86769 -0.19315 -0.26382 0.04981 -0.03166 -0.01225 -793.58263 1073.30148 -954.23136 -0.00563 0.00000 0.00000 0.00000 - C 2.75928 1.12575 -0.41465 0.01736 -0.05698 0.01152 -957.82901 -1117.21767 959.83265 -0.00418 0.00000 0.00000 0.00000 - C 4.18206 0.98182 -0.34796 -0.02551 0.05761 0.00262 697.94030 234.02324 1255.19197 0.01517 0.00000 0.00000 0.00000 - C 6.48290 0.20668 10.31071 -0.00635 -0.04960 0.00262 1688.77722 566.77585 997.15272 -0.02277 0.00000 0.00000 0.00000 - C 0.76549 0.07571 10.53881 0.00854 0.04056 -0.01640 108.17823 455.99185 -798.79819 -0.02465 0.00000 0.00000 0.00000 - C 7.16943 1.42855 10.35649 0.00022 -0.03513 0.00927 81.59094 22.29841 1068.01828 0.03686 0.00000 0.00000 0.00000 - C 0.03439 1.33468 10.47519 0.04618 0.00411 0.01169 296.24967 -50.72002 432.46687 -0.00910 0.00000 0.00000 0.00000 - C 2.10305 2.33937 -0.33537 -0.08739 -0.00489 -0.02706 -697.36660 490.78083 -695.05499 -0.00546 0.00000 0.00000 0.00000 - C 4.88123 2.21932 -0.40315 0.01494 0.02977 0.01518 86.27448 -998.49742 515.81039 0.01178 0.00000 0.00000 0.00000 - C 2.74400 3.54416 -0.34163 0.06150 0.00681 0.00058 -776.35046 1194.61759 -548.58749 0.00981 0.00000 0.00000 0.00000 - C 4.22291 3.45065 -0.24416 -0.04896 0.03671 -0.02220 -189.68875 -672.02974 -814.42321 -0.01695 0.00000 0.00000 0.00000 - C 6.47814 2.62806 10.36604 -0.01531 0.02089 0.00742 1150.83493 584.61619 -892.66344 0.00251 0.00000 0.00000 0.00000 - C 0.75397 2.57588 10.61654 0.03266 -0.02638 -0.03005 1231.92659 -826.52518 1418.28314 -0.00667 0.00000 0.00000 0.00000 - C 7.23433 3.85561 10.31761 -0.07868 0.00824 0.01571 -264.44929 -377.43288 -1262.65024 -0.01238 0.00000 0.00000 0.00000 - C 0.06002 3.77195 10.54549 0.02440 0.03392 -0.01228 347.76625 -229.50675 452.33801 0.04646 0.00000 0.00000 0.00000 -32 -time= 605.000 (fs) Energy= -186.47560 (Hartree) Temperature= 799.007 (Given Temp.= 631.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.32637 -0.08768 -0.38143 -0.04068 -0.10350 -0.01706 -726.43476 179.06694 63.75863 0.00738 0.00000 0.00000 0.00000 - C 0.69098 -0.10373 -0.59551 -0.05609 0.02120 0.00482 -67.39335 -749.74773 882.42994 -0.01623 0.00000 0.00000 0.00000 - C 7.01087 1.04563 -0.42777 0.02820 0.11645 -0.01407 -583.18672 389.21572 -708.88421 0.01507 0.00000 0.00000 0.00000 - C -0.07575 1.18615 -0.46829 -0.00990 -0.09267 -0.01563 -358.65670 -141.07407 -487.67018 -0.00284 0.00000 0.00000 0.00000 - C 2.21916 0.14314 10.42407 -0.03330 0.02392 0.02619 1582.63052 303.96808 812.29605 0.00521 0.00000 0.00000 0.00000 - C 5.04195 0.10915 10.34229 0.03136 0.04040 0.00530 -135.10400 -570.11011 -1989.94197 0.00343 0.00000 0.00000 0.00000 - C 2.92990 1.37602 10.51674 -0.04501 0.01814 -0.01455 -732.04201 278.45993 1164.19469 0.00894 0.00000 0.00000 0.00000 - C 4.30314 1.33066 10.53150 0.05445 0.01876 -0.01722 -211.84784 183.09757 -1212.00778 0.00855 0.00000 0.00000 0.00000 - C 6.27594 2.35266 -0.50151 0.03937 -0.05821 0.00499 -760.60022 966.12125 31.11106 -0.01162 0.00000 0.00000 0.00000 - C 0.56082 2.37856 -0.49447 0.08385 0.01673 -0.00587 -304.38807 -114.60196 -311.72510 0.00935 0.00000 0.00000 0.00000 - C 7.02210 3.55074 -0.63398 -0.02749 0.03917 0.02564 -530.52385 -1141.45564 902.73122 -0.01614 0.00000 0.00000 0.00000 - C -0.08368 3.60867 -0.70872 0.00554 -0.00399 0.02865 -369.24459 89.25489 -1166.77418 0.00472 0.00000 0.00000 0.00000 - C 2.19920 2.64278 10.45941 0.00964 -0.02450 0.03238 653.16611 73.89085 176.40129 -0.02745 0.00000 0.00000 0.00000 - C 5.05066 2.57442 10.51729 0.00081 0.01651 -0.03948 -579.16839 170.41517 -54.26136 -0.02923 0.00000 0.00000 0.00000 - C 2.93401 3.88967 10.45477 -0.00158 -0.05665 -0.01959 -129.56441 296.61215 1547.83565 0.01659 0.00000 0.00000 0.00000 - C 4.35875 3.82933 10.29523 -0.01210 -0.03125 0.03956 654.21526 -484.54024 -615.16793 0.00498 0.00000 0.00000 0.00000 - C 2.07757 -0.14767 -0.51493 -0.00882 0.03192 0.01596 685.22682 -204.89484 48.93740 0.01248 0.00000 0.00000 0.00000 - C 4.86205 -0.18407 -0.27352 0.05427 -0.04824 -0.00907 -563.41694 907.04959 -970.42822 -0.00232 0.00000 0.00000 0.00000 - C 2.75075 1.11266 -0.40492 0.02475 -0.03344 0.01055 -853.70512 -1309.44927 973.03052 -0.00992 0.00000 0.00000 0.00000 - C 4.18776 0.98642 -0.33574 -0.04183 0.05404 0.00020 569.80530 459.82454 1221.86290 0.01759 0.00000 0.00000 0.00000 - C 6.49894 0.21014 10.32044 -0.02661 -0.05616 -0.00338 1603.69535 345.40257 972.86265 -0.02187 0.00000 0.00000 0.00000 - C 0.76688 0.08176 10.53044 0.01295 0.03107 -0.01222 139.08361 604.75336 -837.32613 -0.02463 0.00000 0.00000 0.00000 - C 7.17023 1.42734 10.36717 0.00864 -0.02717 0.00794 79.63632 -121.17637 1068.24445 0.03692 0.00000 0.00000 0.00000 - C 0.03912 1.33436 10.47984 0.04508 0.00418 0.01147 473.45089 -32.22241 464.84349 -0.00608 0.00000 0.00000 0.00000 - C 2.09278 2.34391 -0.34318 -0.07886 -0.01178 -0.02479 -1027.87563 453.68860 -780.50358 -0.01135 0.00000 0.00000 0.00000 - C 4.88267 2.21089 -0.39756 0.00883 0.04436 0.01448 143.92400 -842.50580 559.42288 0.01399 0.00000 0.00000 0.00000 - C 2.73901 3.55596 -0.34690 0.06728 -0.01618 0.00135 -499.30183 1180.35560 -526.92172 0.01319 0.00000 0.00000 0.00000 - C 4.21909 3.44566 -0.25292 -0.04832 0.04417 -0.02069 -381.90966 -499.33800 -875.93138 -0.02334 0.00000 0.00000 0.00000 - C 6.48863 2.63455 10.35773 -0.03195 0.01064 0.00990 1048.27185 648.96747 -831.13738 0.00121 0.00000 0.00000 0.00000 - C 0.76718 2.56684 10.62900 0.02175 -0.01241 -0.03277 1321.34569 -904.66579 1246.50825 -0.00630 0.00000 0.00000 0.00000 - C 7.22858 3.85230 10.30607 -0.05693 0.01400 0.02121 -574.75116 -330.71051 -1154.45407 -0.00885 0.00000 0.00000 0.00000 - C 0.06437 3.77112 10.54936 0.02270 0.03045 -0.01486 434.66353 -83.65154 386.66408 0.03857 0.00000 0.00000 0.00000 -32 -time= 606.000 (fs) Energy= -186.47756 (Hartree) Temperature= 748.293 (Given Temp.= 631.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.31772 -0.09016 -0.38150 -0.03104 -0.09302 -0.01811 -864.98153 -247.58313 -7.74299 0.00422 0.00000 0.00000 0.00000 - C 0.68805 -0.11009 -0.58681 -0.05421 0.02514 0.00078 -292.58974 -636.28334 869.81422 -0.01905 0.00000 0.00000 0.00000 - C 7.00640 1.05410 -0.43517 0.02419 0.10066 -0.01249 -447.39772 847.65104 -739.96955 0.01103 0.00000 0.00000 0.00000 - C -0.07961 1.18103 -0.47362 -0.00761 -0.08695 -0.01368 -385.70286 -512.04924 -533.18546 -0.00389 0.00000 0.00000 0.00000 - C 2.23306 0.14704 10.43296 -0.04872 0.02132 0.02536 1389.58294 389.94893 888.98551 0.00671 0.00000 0.00000 0.00000 - C 5.04192 0.10530 10.32333 0.03653 0.04681 0.00988 -2.87801 -385.26303 -1895.55101 -0.00165 0.00000 0.00000 0.00000 - C 2.92102 1.37943 10.52737 -0.02472 0.01721 -0.01752 -887.97478 341.91911 1062.64723 0.01168 0.00000 0.00000 0.00000 - C 4.30331 1.33318 10.51912 0.04963 0.01436 -0.01510 16.91925 252.55712 -1237.47701 0.00563 0.00000 0.00000 0.00000 - C 6.27021 2.35961 -0.50101 0.04185 -0.06872 0.00545 -572.96744 694.50596 50.32621 -0.00568 0.00000 0.00000 0.00000 - C 0.56129 2.37813 -0.49771 0.07875 0.01439 -0.00804 47.07288 -42.51193 -324.04945 0.01310 0.00000 0.00000 0.00000 - C 7.01587 3.54134 -0.62424 -0.02304 0.05381 0.02136 -622.69118 -940.72376 973.84733 -0.01378 0.00000 0.00000 0.00000 - C -0.08701 3.60937 -0.71880 0.00432 -0.00892 0.03297 -333.27203 69.80749 -1007.74350 0.00265 0.00000 0.00000 0.00000 - C 2.20589 2.64250 10.46242 0.00465 -0.02278 0.03530 668.40476 -28.25537 301.46561 -0.02331 0.00000 0.00000 0.00000 - C 5.04511 2.57673 10.51517 0.01299 0.01192 -0.04162 -554.68497 231.21099 -212.43871 -0.02795 0.00000 0.00000 0.00000 - C 2.93270 3.89023 10.46888 0.00862 -0.05753 -0.02335 -131.22721 55.84434 1411.79359 0.01231 0.00000 0.00000 0.00000 - C 4.36456 3.82339 10.29091 -0.02092 -0.02469 0.04045 581.15632 -593.65924 -431.99470 0.00920 0.00000 0.00000 0.00000 - C 2.08381 -0.14835 -0.51381 -0.02361 0.03350 0.01526 624.36831 -67.85297 112.02561 0.01993 0.00000 0.00000 0.00000 - C 4.85883 -0.17729 -0.28324 0.05432 -0.05888 -0.00623 -322.53965 678.08621 -971.66137 0.00083 0.00000 0.00000 0.00000 - C 2.74353 1.09869 -0.39512 0.02988 -0.00839 0.00942 -722.02307 -1397.27332 980.32528 -0.01422 0.00000 0.00000 0.00000 - C 4.19155 0.99304 -0.32396 -0.05289 0.04615 -0.00165 379.18573 662.33651 1178.05761 0.01843 0.00000 0.00000 0.00000 - C 6.51331 0.21119 10.32968 -0.04418 -0.05958 -0.00916 1437.02741 104.83380 923.62601 -0.01955 0.00000 0.00000 0.00000 - C 0.76874 0.08885 10.52188 0.01680 0.02055 -0.00789 186.56876 708.72927 -856.22780 -0.02321 0.00000 0.00000 0.00000 - C 7.17134 1.42507 10.37779 0.01637 -0.01811 0.00657 111.79035 -227.01653 1061.46847 0.03468 0.00000 0.00000 0.00000 - C 0.04551 1.33422 10.48478 0.04137 0.00479 0.01089 639.11984 -14.07352 494.45976 -0.00275 0.00000 0.00000 0.00000 - C 2.07967 2.34780 -0.35170 -0.06663 -0.01699 -0.02195 -1310.37454 389.27866 -852.49060 -0.01692 0.00000 0.00000 0.00000 - C 4.88441 2.20457 -0.39158 0.00240 0.05729 0.01359 174.49319 -631.64460 597.80526 0.01542 0.00000 0.00000 0.00000 - C 2.73693 3.56668 -0.35192 0.06831 -0.03803 0.00166 -207.94918 1071.49300 -502.09855 0.01572 0.00000 0.00000 0.00000 - C 4.21345 3.44264 -0.26220 -0.04489 0.04901 -0.01896 -564.08441 -301.76330 -927.77881 -0.02777 0.00000 0.00000 0.00000 - C 6.49743 2.64124 10.35012 -0.04551 -0.00191 0.01214 880.24234 668.41841 -760.46688 0.00037 0.00000 0.00000 0.00000 - C 0.78079 2.55762 10.63968 0.01046 0.00220 -0.03490 1361.30958 -921.91976 1067.99117 -0.00591 0.00000 0.00000 0.00000 - C 7.22073 3.84968 10.29581 -0.03291 0.01911 0.02651 -784.78491 -261.76216 -1026.06285 -0.00510 0.00000 0.00000 0.00000 - C 0.06948 3.77155 10.55248 0.01938 0.02626 -0.01756 510.88159 43.01436 312.30039 0.02884 0.00000 0.00000 0.00000 -32 -time= 607.000 (fs) Energy= -186.48121 (Hartree) Temperature= 711.162 (Given Temp.= 630.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.30814 -0.09631 -0.38231 -0.01838 -0.07592 -0.01907 -958.37109 -615.61326 -80.85287 0.00119 0.00000 0.00000 0.00000 - C 0.68304 -0.11520 -0.57841 -0.05046 0.02730 -0.00301 -501.49164 -510.38062 840.32439 -0.02067 0.00000 0.00000 0.00000 - C 7.00307 1.06634 -0.44280 0.01750 0.07740 -0.01048 -332.42813 1224.13016 -762.71963 0.00623 0.00000 0.00000 0.00000 - C -0.08363 1.17257 -0.47931 -0.00385 -0.07530 -0.01175 -402.05559 -845.52417 -568.56814 -0.00479 0.00000 0.00000 0.00000 - C 2.24446 0.15166 10.44254 -0.06009 0.01594 0.02395 1139.67799 461.76490 958.51870 0.00785 0.00000 0.00000 0.00000 - C 5.04337 0.10349 10.30549 0.03830 0.04923 0.01435 145.44249 -180.87903 -1784.09550 -0.00686 0.00000 0.00000 0.00000 - C 2.91147 1.38342 10.53689 -0.00259 0.01493 -0.02011 -954.86836 398.89661 951.68457 0.01380 0.00000 0.00000 0.00000 - C 4.30549 1.33620 10.50660 0.04215 0.01021 -0.01292 217.64773 301.32596 -1252.13329 0.00199 0.00000 0.00000 0.00000 - C 6.26639 2.36350 -0.50030 0.04234 -0.07513 0.00579 -381.62811 389.58814 70.63057 0.00048 0.00000 0.00000 0.00000 - C 0.56494 2.37831 -0.50115 0.06929 0.00909 -0.01013 364.80031 17.46197 -344.40532 0.01614 0.00000 0.00000 0.00000 - C 7.00894 3.53447 -0.61400 -0.01702 0.06463 0.01693 -692.71719 -687.04110 1023.95234 -0.01105 0.00000 0.00000 0.00000 - C -0.09005 3.60968 -0.72716 0.00273 -0.01329 0.03684 -303.20461 31.00723 -836.01347 0.00040 0.00000 0.00000 0.00000 - C 2.21251 2.64130 10.46675 -0.00037 -0.02018 0.03720 662.13760 -119.60801 433.42214 -0.01760 0.00000 0.00000 0.00000 - C 5.04030 2.57944 10.51143 0.02352 0.00658 -0.04275 -481.13766 270.87537 -373.22862 -0.02475 0.00000 0.00000 0.00000 - C 2.93179 3.88844 10.48152 0.01659 -0.05462 -0.02628 -91.32909 -179.62441 1264.06944 0.00724 0.00000 0.00000 0.00000 - C 4.36930 3.81668 10.28839 -0.02793 -0.01503 0.04055 474.45226 -671.48343 -251.58038 0.01273 0.00000 0.00000 0.00000 - C 2.08886 -0.14764 -0.51211 -0.03666 0.03142 0.01459 505.12525 70.58435 169.80093 0.02610 0.00000 0.00000 0.00000 - C 4.85793 -0.17316 -0.29284 0.04953 -0.06278 -0.00364 -90.05038 413.71656 -960.30016 0.00355 0.00000 0.00000 0.00000 - C 2.73779 1.08490 -0.38530 0.03296 0.01616 0.00810 -573.64589 -1378.75833 981.76315 -0.01690 0.00000 0.00000 0.00000 - C 4.19306 1.00129 -0.31269 -0.05820 0.03443 -0.00321 150.36724 824.65969 1127.12194 0.01758 0.00000 0.00000 0.00000 - C 6.52535 0.20978 10.33819 -0.05816 -0.05912 -0.01440 1203.74777 -140.81198 851.79712 -0.01614 0.00000 0.00000 0.00000 - C 0.77122 0.09650 10.51332 0.02007 0.00960 -0.00345 247.70193 765.44154 -855.94359 -0.02062 0.00000 0.00000 0.00000 - C 7.17308 1.42215 10.38827 0.02254 -0.00928 0.00509 173.99978 -291.94228 1048.28983 0.03040 0.00000 0.00000 0.00000 - C 0.05334 1.33427 10.48998 0.03549 0.00600 0.01004 782.92296 5.87911 520.11043 0.00081 0.00000 0.00000 0.00000 - C 2.06436 2.35086 -0.36079 -0.05119 -0.02041 -0.01854 -1531.40036 305.71279 -909.39981 -0.02149 0.00000 0.00000 0.00000 - C 4.88619 2.20082 -0.38528 -0.00400 0.06747 0.01249 177.66342 -375.46502 630.53437 0.01620 0.00000 0.00000 0.00000 - C 2.73770 3.57545 -0.35668 0.06432 -0.05611 0.00133 76.98166 876.91284 -476.38224 0.01713 0.00000 0.00000 0.00000 - C 4.20620 3.44172 -0.27189 -0.03876 0.05115 -0.01697 -724.96126 -91.59997 -969.72490 -0.03010 0.00000 0.00000 0.00000 - C 6.50405 2.64759 10.34330 -0.05537 -0.01550 0.01409 662.51206 635.52415 -682.55412 -0.00007 0.00000 0.00000 0.00000 - C 0.79432 2.54883 10.64855 -0.00062 0.01643 -0.03634 1352.56145 -878.30893 886.33882 -0.00564 0.00000 0.00000 0.00000 - C 7.21185 3.84794 10.28701 -0.00896 0.02298 0.03123 -888.76108 -174.38440 -879.85672 -0.00127 0.00000 0.00000 0.00000 - C 0.07518 3.77303 10.55478 0.01529 0.02180 -0.02011 570.30851 147.94357 229.40003 0.01814 0.00000 0.00000 0.00000 -32 -time= 608.000 (fs) Energy= -186.48606 (Hartree) Temperature= 685.157 (Given Temp.= 630.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.29817 -0.10531 -0.38386 -0.00467 -0.05552 -0.01985 -996.20738 -899.94637 -155.02019 -0.00126 0.00000 0.00000 0.00000 - C 0.67617 -0.11900 -0.57045 -0.04524 0.02764 -0.00651 -686.92507 -380.12525 796.00864 -0.02090 0.00000 0.00000 0.00000 - C 7.00059 1.08126 -0.45056 0.01036 0.05004 -0.00820 -248.72007 1491.13390 -775.91834 0.00136 0.00000 0.00000 0.00000 - C -0.08766 1.16139 -0.48525 0.00051 -0.05931 -0.00988 -402.28072 -1118.50786 -594.35488 -0.00570 0.00000 0.00000 0.00000 - C 2.25298 0.15674 10.45273 -0.06701 0.00824 0.02207 852.34023 508.70289 1019.00508 0.00833 0.00000 0.00000 0.00000 - C 5.04632 0.10375 10.28892 0.03693 0.04785 0.01856 295.20286 25.69511 -1657.50121 -0.01202 0.00000 0.00000 0.00000 - C 2.90218 1.38787 10.54522 0.01921 0.01103 -0.02225 -928.79758 444.16141 833.77121 0.01537 0.00000 0.00000 0.00000 - C 4.30929 1.33951 10.49404 0.03351 0.00638 -0.01064 380.26280 331.19083 -1256.50613 -0.00194 0.00000 0.00000 0.00000 - C 6.26444 2.36420 -0.49939 0.04098 -0.07651 0.00600 -195.30942 69.98162 91.48614 0.00630 0.00000 0.00000 0.00000 - C 0.57126 2.37884 -0.50487 0.05574 0.00187 -0.01207 631.80621 53.64044 -372.23590 0.01853 0.00000 0.00000 0.00000 - C 7.00159 3.53048 -0.60347 -0.01014 0.07070 0.01244 -735.21598 -398.62790 1053.45218 -0.00848 0.00000 0.00000 0.00000 - C -0.09285 3.60944 -0.73370 0.00086 -0.01676 0.04024 -280.53707 -24.07134 -654.50113 -0.00212 0.00000 0.00000 0.00000 - C 2.21886 2.63934 10.47243 -0.00510 -0.01671 0.03808 635.28196 -196.86971 567.75752 -0.01073 0.00000 0.00000 0.00000 - C 5.03663 2.58231 10.50611 0.03218 0.00084 -0.04287 -367.32584 287.17625 -532.21410 -0.01997 0.00000 0.00000 0.00000 - C 2.93158 3.88449 10.49262 0.02196 -0.04811 -0.02837 -20.57086 -394.25747 1109.14121 0.00177 0.00000 0.00000 0.00000 - C 4.37273 3.80961 10.28762 -0.03277 -0.00301 0.03975 343.02781 -706.74312 -77.42747 0.01542 0.00000 0.00000 0.00000 - C 2.09224 -0.14569 -0.50988 -0.04670 0.02542 0.01411 337.10948 195.29774 222.53567 0.03040 0.00000 0.00000 0.00000 - C 4.85907 -0.17172 -0.30222 0.04015 -0.06029 -0.00116 114.24221 143.24478 -938.20351 0.00567 0.00000 0.00000 0.00000 - C 2.73361 1.07229 -0.37553 0.03396 0.03843 0.00662 -418.00243 -1260.43757 977.08816 -0.01790 0.00000 0.00000 0.00000 - C 4.19214 1.01062 -0.30198 -0.05783 0.02027 -0.00468 -91.39853 932.67539 1071.02531 0.01524 0.00000 0.00000 0.00000 - C 6.53457 0.20603 10.34580 -0.06795 -0.05441 -0.01889 921.78377 -375.18288 760.83310 -0.01201 0.00000 0.00000 0.00000 - C 0.77442 0.10425 10.50495 0.02272 -0.00110 0.00087 319.60844 775.06355 -837.05939 -0.01718 0.00000 0.00000 0.00000 - C 7.17567 1.41897 10.39856 0.02651 -0.00186 0.00338 258.73517 -318.42640 1028.84485 0.02454 0.00000 0.00000 0.00000 - C 0.06231 1.33457 10.49539 0.02799 0.00767 0.00902 896.85063 29.98924 540.99882 0.00445 0.00000 0.00000 0.00000 - C 2.04755 2.35297 -0.37029 -0.03279 -0.02212 -0.01464 -1680.33086 211.23983 -949.70066 -0.02452 0.00000 0.00000 0.00000 - C 4.88773 2.19994 -0.37870 -0.01010 0.07395 0.01122 154.65183 -87.49434 657.10709 0.01632 0.00000 0.00000 0.00000 - C 2.74105 3.58160 -0.36121 0.05517 -0.06849 0.00029 334.89283 615.74884 -452.66943 0.01732 0.00000 0.00000 0.00000 - C 4.19766 3.44292 -0.28191 -0.03008 0.05081 -0.01474 -854.39740 119.33344 -1001.33134 -0.03026 0.00000 0.00000 0.00000 - C 6.50818 2.65308 10.33731 -0.06113 -0.02854 0.01575 412.57264 548.32107 -599.21468 -0.00027 0.00000 0.00000 0.00000 - C 0.80730 2.54105 10.65560 -0.01099 0.02944 -0.03705 1298.25804 -778.05709 705.09420 -0.00550 0.00000 0.00000 0.00000 - C 7.20294 3.84719 10.27982 0.01287 0.02479 0.03519 -891.06173 -74.53158 -719.41482 0.00241 0.00000 0.00000 0.00000 - C 0.08128 3.77533 10.55617 0.01095 0.01753 -0.02231 610.45404 230.68257 139.12398 0.00735 0.00000 0.00000 0.00000 -32 -time= 609.000 (fs) Energy= -186.49146 (Hartree) Temperature= 666.065 (Given Temp.= 630.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.28841 -0.11622 -0.38616 0.00840 -0.03441 -0.02025 -976.52658 -1090.17322 -229.41830 -0.00288 0.00000 0.00000 0.00000 - C 0.66773 -0.12153 -0.56306 -0.03877 0.02604 -0.00972 -843.74813 -253.33803 738.84188 -0.01970 0.00000 0.00000 0.00000 - C 6.99862 1.09762 -0.45835 0.00458 0.02128 -0.00580 -197.09587 1636.20839 -779.02686 -0.00295 0.00000 0.00000 0.00000 - C -0.09150 1.14823 -0.49137 0.00452 -0.04062 -0.00811 -384.63051 -1315.63239 -611.32742 -0.00669 0.00000 0.00000 0.00000 - C 2.25846 0.16197 10.46342 -0.06942 -0.00084 0.01982 547.59882 522.38304 1069.05280 0.00802 0.00000 0.00000 0.00000 - C 5.05066 0.10594 10.27374 0.03284 0.04324 0.02237 433.48376 218.67524 -1517.94193 -0.01685 0.00000 0.00000 0.00000 - C 2.89403 1.39258 10.55234 0.03887 0.00549 -0.02391 -814.91472 471.66025 711.29974 0.01639 0.00000 0.00000 0.00000 - C 4.31430 1.34295 10.48153 0.02488 0.00298 -0.00835 501.38324 344.20279 -1250.89170 -0.00574 0.00000 0.00000 0.00000 - C 6.26422 2.36177 -0.49826 0.03777 -0.07217 0.00612 -21.58956 -242.95776 112.34999 0.01140 0.00000 0.00000 0.00000 - C 0.57959 2.37944 -0.50894 0.03859 -0.00599 -0.01388 833.32600 59.12499 -406.70132 0.02030 0.00000 0.00000 0.00000 - C 6.99411 3.52952 -0.59283 -0.00291 0.07128 0.00799 -747.85739 -96.55868 1063.14183 -0.00641 0.00000 0.00000 0.00000 - C -0.09551 3.60853 -0.73836 -0.00110 -0.01917 0.04309 -266.20679 -91.12595 -465.91494 -0.00504 0.00000 0.00000 0.00000 - C 2.22476 2.63677 10.47943 -0.00920 -0.01248 0.03801 589.99421 -257.00090 700.22160 -0.00320 0.00000 0.00000 0.00000 - C 5.03440 2.58510 10.49926 0.03866 -0.00483 -0.04218 -222.61331 279.41769 -685.35371 -0.01407 0.00000 0.00000 0.00000 - C 2.93227 3.87875 10.50213 0.02471 -0.03864 -0.02958 69.23997 -574.06417 951.19923 -0.00366 0.00000 0.00000 0.00000 - C 4.37470 3.80269 10.28849 -0.03529 0.01025 0.03809 196.85638 -691.56106 86.81933 0.01715 0.00000 0.00000 0.00000 - C 2.09358 -0.14278 -0.50717 -0.05286 0.01614 0.01395 134.70797 290.75818 271.19567 0.03239 0.00000 0.00000 0.00000 - C 4.86179 -0.17279 -0.31129 0.02719 -0.05260 0.00133 272.59146 -106.75070 -906.47551 0.00710 0.00000 0.00000 0.00000 - C 2.73097 1.06174 -0.36587 0.03269 0.05680 0.00493 -264.11346 -1055.81881 966.12246 -0.01732 0.00000 0.00000 0.00000 - C 4.18892 1.02040 -0.29188 -0.05249 0.00563 -0.00625 -322.35019 978.69377 1010.60946 0.01175 0.00000 0.00000 0.00000 - C 6.54067 0.20021 10.35235 -0.07327 -0.04563 -0.02241 610.55254 -581.28075 654.84660 -0.00749 0.00000 0.00000 0.00000 - C 0.77841 0.11166 10.49694 0.02454 -0.01094 0.00506 399.32142 740.53546 -801.02781 -0.01319 0.00000 0.00000 0.00000 - C 7.17923 1.41583 10.40858 0.02789 0.00330 0.00149 356.18910 -313.65109 1002.73670 0.01762 0.00000 0.00000 0.00000 - C 0.07206 1.33517 10.50096 0.01953 0.00964 0.00786 975.57330 59.92674 556.66532 0.00797 0.00000 0.00000 0.00000 - C 2.03007 2.35410 -0.38001 -0.01173 -0.02248 -0.01033 -1748.15720 113.35531 -972.17793 -0.02572 0.00000 0.00000 0.00000 - C 4.88881 2.20210 -0.37193 -0.01562 0.07609 0.00976 107.71810 215.69391 677.18621 0.01566 0.00000 0.00000 0.00000 - C 2.74650 3.58475 -0.36555 0.04098 -0.07399 -0.00135 545.57510 314.19796 -433.87091 0.01636 0.00000 0.00000 0.00000 - C 4.18822 3.44612 -0.29213 -0.01905 0.04816 -0.01227 -943.24351 320.68512 -1022.22893 -0.02825 0.00000 0.00000 0.00000 - C 6.50967 2.65719 10.33219 -0.06251 -0.03950 0.01703 148.74122 411.33671 -512.08616 -0.00041 0.00000 0.00000 0.00000 - C 0.81933 2.53477 10.66087 -0.02026 0.04057 -0.03703 1203.37120 -628.57119 527.62382 -0.00539 0.00000 0.00000 0.00000 - C 7.19489 3.84748 10.27433 0.03107 0.02379 0.03816 -804.36588 28.84470 -548.80848 0.00563 0.00000 0.00000 0.00000 - C 0.08760 3.77826 10.55660 0.00673 0.01359 -0.02404 631.18932 292.78444 43.33928 -0.00278 0.00000 0.00000 0.00000 -32 -time= 610.000 (fs) Energy= -186.49669 (Hartree) Temperature= 649.269 (Given Temp.= 629.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.27937 -0.12809 -0.38918 0.01966 -0.01407 -0.02014 -904.36923 -1187.13243 -302.48945 -0.00361 0.00000 0.00000 0.00000 - C 0.65805 -0.12291 -0.55636 -0.03130 0.02251 -0.01250 -967.97739 -137.87819 670.66899 -0.01713 0.00000 0.00000 0.00000 - C 6.99691 1.11420 -0.46607 0.00134 -0.00709 -0.00350 -170.84012 1658.64059 -772.10295 -0.00625 0.00000 0.00000 0.00000 - C -0.09501 1.13394 -0.49757 0.00740 -0.02076 -0.00645 -351.29211 -1428.96841 -620.28946 -0.00774 0.00000 0.00000 0.00000 - C 2.26090 0.16695 10.47450 -0.06745 -0.01014 0.01719 244.83211 498.60223 1107.71184 0.00697 0.00000 0.00000 0.00000 - C 5.05616 0.10979 10.26006 0.02660 0.03627 0.02577 549.69732 385.44744 -1367.95610 -0.02103 0.00000 0.00000 0.00000 - C 2.88778 1.39734 10.55820 0.05504 -0.00156 -0.02503 -625.55522 475.50740 586.67639 0.01681 0.00000 0.00000 0.00000 - C 4.32013 1.34638 10.46917 0.01700 0.00014 -0.00613 582.67954 342.84477 -1235.87695 -0.00906 0.00000 0.00000 0.00000 - C 6.26554 2.35651 -0.49693 0.03263 -0.06185 0.00621 132.38200 -526.05779 132.83978 0.01555 0.00000 0.00000 0.00000 - C 0.58916 2.37976 -0.51341 0.01845 -0.01344 -0.01548 957.23246 32.53599 -447.06685 0.02146 0.00000 0.00000 0.00000 - C 6.98681 3.53148 -0.58229 0.00429 0.06609 0.00358 -730.47056 196.16896 1054.08547 -0.00494 0.00000 0.00000 0.00000 - C -0.09812 3.60687 -0.74109 -0.00309 -0.02037 0.04531 -260.29319 -165.28123 -273.00007 -0.00842 0.00000 0.00000 0.00000 - C 2.23006 2.63379 10.48770 -0.01237 -0.00783 0.03703 529.67821 -297.57520 827.02094 0.00446 0.00000 0.00000 0.00000 - C 5.03383 2.58759 10.49096 0.04265 -0.00983 -0.04080 -57.18159 248.92490 -829.55097 -0.00752 0.00000 0.00000 0.00000 - C 2.93394 3.87167 10.51007 0.02507 -0.02720 -0.02996 166.70382 -708.30259 794.19614 -0.00866 0.00000 0.00000 0.00000 - C 4.37516 3.79646 10.29087 -0.03542 0.02334 0.03563 46.12422 -623.01399 237.89438 0.01786 0.00000 0.00000 0.00000 - C 2.09273 -0.13933 -0.50400 -0.05479 0.00515 0.01410 -84.81624 344.85356 317.23216 0.03188 0.00000 0.00000 0.00000 - C 4.86552 -0.17595 -0.31994 0.01200 -0.04132 0.00382 372.16634 -315.81068 -865.65657 0.00782 0.00000 0.00000 0.00000 - C 2.72976 1.05389 -0.35638 0.02892 0.06993 0.00298 -121.28153 -784.33921 948.46430 -0.01548 0.00000 0.00000 0.00000 - C 4.18369 1.03004 -0.28242 -0.04310 -0.00735 -0.00796 -522.53819 963.32605 945.87987 0.00758 0.00000 0.00000 0.00000 - C 6.54357 0.19278 10.35774 -0.07404 -0.03348 -0.02492 289.72410 -743.56728 538.48512 -0.00281 0.00000 0.00000 0.00000 - C 0.78324 0.11833 10.48944 0.02530 -0.01927 0.00906 483.21885 667.30570 -749.18764 -0.00891 0.00000 0.00000 0.00000 - C 7.18379 1.41295 10.41828 0.02673 0.00600 -0.00060 455.35431 -288.02072 969.70325 0.01020 0.00000 0.00000 0.00000 - C 0.08223 1.33614 10.50663 0.01075 0.01153 0.00662 1016.66289 96.67620 566.84909 0.01111 0.00000 0.00000 0.00000 - C 2.01280 2.35428 -0.38977 0.01164 -0.02187 -0.00573 -1727.49205 17.78855 -976.06499 -0.02508 0.00000 0.00000 0.00000 - C 4.88921 2.20726 -0.36503 -0.02024 0.07367 0.00816 40.21147 515.73886 690.37055 0.01406 0.00000 0.00000 0.00000 - C 2.75341 3.58477 -0.36977 0.02252 -0.07277 -0.00342 690.40509 1.97519 -422.36974 0.01451 0.00000 0.00000 0.00000 - C 4.17839 3.45116 -0.30245 -0.00610 0.04354 -0.00963 -983.63893 503.39214 -1032.01305 -0.02423 0.00000 0.00000 0.00000 - C 6.50856 2.65954 10.32796 -0.05936 -0.04712 0.01789 -110.44622 235.15305 -422.99984 -0.00064 0.00000 0.00000 0.00000 - C 0.83008 2.53037 10.66444 -0.02818 0.04940 -0.03637 1074.28252 -439.56256 356.98820 -0.00522 0.00000 0.00000 0.00000 - C 7.18842 3.84872 10.27060 0.04466 0.01957 0.04009 -647.01953 124.16137 -372.66615 0.00810 0.00000 0.00000 0.00000 - C 0.09393 3.78163 10.55604 0.00285 0.01018 -0.02520 633.85684 336.46735 -55.77567 -0.01167 0.00000 0.00000 0.00000 -32 -time= 611.000 (fs) Energy= -186.50112 (Hartree) Temperature= 630.428 (Given Temp.= 629.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.27147 -0.14006 -0.39290 0.02825 0.00468 -0.01946 -789.29416 -1197.71684 -372.22438 -0.00354 0.00000 0.00000 0.00000 - C 0.64748 -0.12332 -0.55042 -0.02297 0.01708 -0.01482 -1056.97500 -41.23358 593.80204 -0.01339 0.00000 0.00000 0.00000 - C 6.99532 1.12985 -0.47363 0.00101 -0.03398 -0.00138 -158.72174 1564.97242 -756.00089 -0.00829 0.00000 0.00000 0.00000 - C -0.09809 1.11937 -0.50379 0.00861 -0.00088 -0.00494 -307.55436 -1457.17583 -622.12389 -0.00879 0.00000 0.00000 0.00000 - C 2.26052 0.17133 10.48584 -0.06147 -0.01847 0.01432 -38.15831 437.98891 1134.08990 0.00534 0.00000 0.00000 0.00000 - C 5.06252 0.11497 10.24796 0.01870 0.02776 0.02872 636.01256 517.38318 -1209.90025 -0.02429 0.00000 0.00000 0.00000 - C 2.88400 1.40184 10.56283 0.06687 -0.00968 -0.02567 -377.96152 450.55238 462.30064 0.01651 0.00000 0.00000 0.00000 - C 4.32642 1.34968 10.45705 0.01030 -0.00210 -0.00403 628.79347 329.98421 -1212.30500 -0.01162 0.00000 0.00000 0.00000 - C 6.26814 2.34895 -0.49541 0.02541 -0.04597 0.00637 259.46744 -756.18061 152.85986 0.01870 0.00000 0.00000 0.00000 - C 0.59911 2.37953 -0.51833 -0.00360 -0.01970 -0.01682 994.56249 -23.22443 -492.28552 0.02198 0.00000 0.00000 0.00000 - C 6.97996 3.53604 -0.57202 0.01140 0.05544 -0.00075 -684.49709 456.40422 1027.39095 -0.00393 0.00000 0.00000 0.00000 - C -0.10074 3.60446 -0.74188 -0.00490 -0.02036 0.04683 -262.64561 -241.36803 -78.58520 -0.01217 0.00000 0.00000 0.00000 - C 2.23464 2.63061 10.49715 -0.01435 -0.00312 0.03532 458.79477 -317.64972 944.80699 0.01176 0.00000 0.00000 0.00000 - C 5.03501 2.58959 10.48134 0.04374 -0.01356 -0.03887 117.92996 199.32843 -962.41091 -0.00086 0.00000 0.00000 0.00000 - C 2.93656 3.86376 10.51649 0.02322 -0.01491 -0.02949 261.80819 -790.83242 641.70335 -0.01287 0.00000 0.00000 0.00000 - C 4.37417 3.79142 10.29460 -0.03310 0.03476 0.03249 -99.27981 -504.01304 373.05149 0.01750 0.00000 0.00000 0.00000 - C 2.08970 -0.13581 -0.50038 -0.05269 -0.00565 0.01450 -303.60334 352.21496 362.02062 0.02894 0.00000 0.00000 0.00000 - C 4.86958 -0.18066 -0.32811 -0.00369 -0.02803 0.00624 406.23381 -470.95138 -816.22789 0.00780 0.00000 0.00000 0.00000 - C 2.72976 1.04919 -0.34715 0.02249 0.07695 0.00068 0.69005 -470.15059 923.45302 -0.01279 0.00000 0.00000 0.00000 - C 4.17693 1.03900 -0.27365 -0.03084 -0.01723 -0.00981 -676.80522 895.83497 876.62113 0.00321 0.00000 0.00000 0.00000 - C 6.54335 0.18428 10.36190 -0.07053 -0.01915 -0.02640 -21.76775 -850.17612 416.45135 0.00184 0.00000 0.00000 0.00000 - C 0.78891 0.12396 10.48261 0.02469 -0.02553 0.01277 566.84469 563.07580 -683.08193 -0.00454 0.00000 0.00000 0.00000 - C 7.18925 1.41043 10.42758 0.02320 0.00640 -0.00284 545.87985 -252.43285 929.35837 0.00282 0.00000 0.00000 0.00000 - C 0.09244 1.33754 10.51234 0.00231 0.01310 0.00534 1020.41674 139.62253 571.53195 0.01362 0.00000 0.00000 0.00000 - C 1.99667 2.35356 -0.39938 0.03633 -0.02072 -0.00102 -1612.71560 -71.57362 -961.02420 -0.02274 0.00000 0.00000 0.00000 - C 4.88878 2.21520 -0.35806 -0.02365 0.06691 0.00646 -43.42637 794.19053 696.47640 0.01139 0.00000 0.00000 0.00000 - C 2.76095 3.58183 -0.37397 0.00100 -0.06584 -0.00564 754.66291 -293.09692 -419.67201 0.01212 0.00000 0.00000 0.00000 - C 4.16869 3.45776 -0.31276 0.00800 0.03729 -0.00694 -969.86100 660.16331 -1030.60879 -0.01848 0.00000 0.00000 0.00000 - C 6.50510 2.65989 10.32462 -0.05181 -0.05078 0.01829 -346.73531 34.95748 -333.86734 -0.00099 0.00000 0.00000 0.00000 - C 0.83926 2.52815 10.66640 -0.03459 0.05570 -0.03516 918.00615 -222.09640 195.62144 -0.00490 0.00000 0.00000 0.00000 - C 7.18402 3.85071 10.26865 0.05336 0.01235 0.04110 -440.68080 198.64806 -195.52218 0.00960 0.00000 0.00000 0.00000 - C 0.10014 3.78527 10.55449 -0.00074 0.00729 -0.02578 620.57992 364.55097 -155.69914 -0.01893 0.00000 0.00000 0.00000 -32 -time= 612.000 (fs) Energy= -186.50435 (Hartree) Temperature= 606.466 (Given Temp.= 629.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26503 -0.15138 -0.39727 0.03372 0.02166 -0.01824 -643.92066 -1131.92456 -436.49758 -0.00292 0.00000 0.00000 0.00000 - C 0.63640 -0.12303 -0.54531 -0.01399 0.01011 -0.01664 -1108.75323 29.59338 510.57359 -0.00879 0.00000 0.00000 0.00000 - C 6.99384 1.14351 -0.48095 0.00318 -0.05844 0.00041 -148.41015 1366.05979 -732.01150 -0.00909 0.00000 0.00000 0.00000 - C -0.10070 1.10533 -0.50997 0.00814 0.01794 -0.00363 -260.61077 -1403.77545 -617.77553 -0.00970 0.00000 0.00000 0.00000 - C 2.25766 0.17479 10.49732 -0.05189 -0.02503 0.01121 -285.83685 345.98561 1147.87041 0.00340 0.00000 0.00000 0.00000 - C 5.06939 0.12106 10.23750 0.00966 0.01852 0.03118 686.98050 609.68607 -1046.12235 -0.02641 0.00000 0.00000 0.00000 - C 2.88308 1.40578 10.56623 0.07383 -0.01812 -0.02580 -92.11633 393.67544 340.22316 0.01539 0.00000 0.00000 0.00000 - C 4.33288 1.35277 10.44523 0.00488 -0.00371 -0.00210 645.95604 308.57519 -1181.21164 -0.01324 0.00000 0.00000 0.00000 - C 6.27166 2.33982 -0.49368 0.01625 -0.02586 0.00671 352.33661 -912.98361 172.76196 0.02078 0.00000 0.00000 0.00000 - C 0.60852 2.37851 -0.52375 -0.02586 -0.02445 -0.01773 941.10890 -102.18649 -541.19502 0.02173 0.00000 0.00000 0.00000 - C 6.97385 3.54267 -0.56218 0.01829 0.04023 -0.00495 -611.54127 663.30551 984.23754 -0.00312 0.00000 0.00000 0.00000 - C -0.10347 3.60131 -0.74073 -0.00644 -0.01935 0.04762 -272.21866 -314.48950 114.37659 -0.01602 0.00000 0.00000 0.00000 - C 2.23847 2.62743 10.50766 -0.01494 0.00109 0.03296 382.70332 -317.90637 1051.11677 0.01823 0.00000 0.00000 0.00000 - C 5.03792 2.59095 10.47052 0.04164 -0.01552 -0.03652 290.62560 136.57137 -1082.31423 0.00544 0.00000 0.00000 0.00000 - C 2.94002 3.85556 10.52146 0.01954 -0.00279 -0.02817 345.69388 -820.35080 497.12553 -0.01600 0.00000 0.00000 0.00000 - C 4.37187 3.78799 10.29950 -0.02835 0.04343 0.02885 -229.56388 -343.42346 490.23308 0.01609 0.00000 0.00000 0.00000 - C 2.08464 -0.13266 -0.49631 -0.04721 -0.01452 0.01504 -505.33377 315.54605 406.68831 0.02388 0.00000 0.00000 0.00000 - C 4.87333 -0.18632 -0.33570 -0.01819 -0.01390 0.00840 375.38362 -566.16430 -758.99555 0.00705 0.00000 0.00000 0.00000 - C 2.73068 1.04779 -0.33825 0.01370 0.07758 -0.00203 91.83421 -139.84658 890.15793 -0.00966 0.00000 0.00000 0.00000 - C 4.16917 1.04691 -0.26563 -0.01703 -0.02337 -0.01163 -775.36337 790.95104 802.65292 -0.00097 0.00000 0.00000 0.00000 - C 6.54028 0.17533 10.36483 -0.06302 -0.00425 -0.02692 -306.81517 -894.56458 293.19973 0.00630 0.00000 0.00000 0.00000 - C 0.79536 0.12834 10.47657 0.02244 -0.02934 0.01617 644.78504 437.57075 -604.56059 -0.00021 0.00000 0.00000 0.00000 - C 7.19543 1.40826 10.43639 0.01773 0.00504 -0.00516 618.59771 -216.63928 881.56605 -0.00404 0.00000 0.00000 0.00000 - C 0.10233 1.33941 10.51805 -0.00528 0.01400 0.00396 989.91897 187.24588 570.87104 0.01522 0.00000 0.00000 0.00000 - C 1.98265 2.35204 -0.40866 0.06062 -0.01930 0.00359 -1402.39671 -152.77732 -927.53635 -0.01904 0.00000 0.00000 0.00000 - C 4.88740 2.22554 -0.35111 -0.02543 0.05646 0.00462 -137.59819 1034.36803 695.47430 0.00775 0.00000 0.00000 0.00000 - C 2.76825 3.57635 -0.37823 -0.02171 -0.05477 -0.00771 729.21103 -548.53537 -426.09610 0.00954 0.00000 0.00000 0.00000 - C 4.15969 3.46562 -0.32294 0.02218 0.02995 -0.00422 -899.49600 785.52942 -1018.40934 -0.01143 0.00000 0.00000 0.00000 - C 6.49966 2.65817 10.32215 -0.04027 -0.05041 0.01828 -543.21445 -172.25754 -246.63729 -0.00140 0.00000 0.00000 0.00000 - C 0.84668 2.52827 10.66686 -0.03930 0.05926 -0.03345 741.89580 12.37447 45.50112 -0.00437 0.00000 0.00000 0.00000 - C 7.18194 3.85312 10.26843 0.05717 0.00287 0.04123 -207.15794 240.92725 -21.21563 0.00996 0.00000 0.00000 0.00000 - C 0.10607 3.78907 10.55195 -0.00401 0.00497 -0.02579 593.31614 379.85994 -254.05131 -0.02437 0.00000 0.00000 0.00000 -32 -time= 613.000 (fs) Energy= -186.50649 (Hartree) Temperature= 576.968 (Given Temp.= 628.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26021 -0.16138 -0.40220 0.03587 0.03669 -0.01659 -482.20576 -1000.16384 -493.43553 -0.00200 0.00000 0.00000 0.00000 - C 0.62517 -0.12233 -0.54108 -0.00457 0.00208 -0.01788 -1122.43348 69.41696 423.35016 -0.00375 0.00000 0.00000 0.00000 - C 6.99254 1.15428 -0.48797 0.00687 -0.07955 0.00190 -129.73722 1076.11145 -701.85669 -0.00887 0.00000 0.00000 0.00000 - C -0.10287 1.09257 -0.51605 0.00624 0.03488 -0.00257 -217.49624 -1276.53545 -608.43614 -0.01021 0.00000 0.00000 0.00000 - C 2.25281 0.17710 10.50881 -0.03921 -0.02937 0.00793 -485.13026 231.06931 1148.83250 0.00144 0.00000 0.00000 0.00000 - C 5.07638 0.12767 10.22871 -0.00017 0.00926 0.03312 699.47408 661.12173 -879.02272 -0.02729 0.00000 0.00000 0.00000 - C 2.88519 1.40883 10.56845 0.07579 -0.02594 -0.02542 210.79821 304.92485 222.45878 0.01341 0.00000 0.00000 0.00000 - C 4.33928 1.35558 10.43380 0.00077 -0.00462 -0.00034 640.66586 281.56986 -1143.79403 -0.01384 0.00000 0.00000 0.00000 - C 6.27571 2.33000 -0.49174 0.00565 -0.00347 0.00726 404.53839 -982.39923 193.32082 0.02177 0.00000 0.00000 0.00000 - C 0.61651 2.37653 -0.52967 -0.04619 -0.02757 -0.01810 799.71763 -197.34349 -592.01238 0.02052 0.00000 0.00000 0.00000 - C 6.96871 3.55068 -0.55292 0.02482 0.02190 -0.00880 -513.66537 800.66516 926.00141 -0.00223 0.00000 0.00000 0.00000 - C -0.10634 3.59751 -0.73770 -0.00749 -0.01756 0.04765 -287.76677 -380.71320 303.03998 -0.01955 0.00000 0.00000 0.00000 - C 2.24154 2.62442 10.51910 -0.01404 0.00430 0.03003 307.26396 -301.15010 1143.99880 0.02345 0.00000 0.00000 0.00000 - C 5.04240 2.59164 10.45863 0.03616 -0.01540 -0.03379 448.14568 68.36120 -1188.28445 0.01099 0.00000 0.00000 0.00000 - C 2.94413 3.84756 10.52509 0.01427 0.00824 -0.02606 411.47538 -799.80393 363.67097 -0.01787 0.00000 0.00000 0.00000 - C 4.36852 3.78645 10.30538 -0.02125 0.04860 0.02481 -335.58669 -154.03008 588.23399 0.01374 0.00000 0.00000 0.00000 - C 2.07787 -0.13021 -0.49179 -0.03937 -0.02051 0.01560 -677.12491 244.44823 451.93888 0.01725 0.00000 0.00000 0.00000 - C 4.87620 -0.19233 -0.34265 -0.03005 0.00016 0.01026 287.04764 -600.55845 -695.41657 0.00566 0.00000 0.00000 0.00000 - C 2.73212 1.04959 -0.32977 0.00316 0.07241 -0.00506 143.79299 180.11046 847.42198 -0.00640 0.00000 0.00000 0.00000 - C 4.16103 1.05356 -0.25838 -0.00291 -0.02584 -0.01337 -814.31939 665.49106 724.38175 -0.00474 0.00000 0.00000 0.00000 - C 6.53478 0.16656 10.36656 -0.05198 0.00966 -0.02656 -550.39465 -877.04775 172.74056 0.01039 0.00000 0.00000 0.00000 - C 0.80246 0.13135 10.47141 0.01839 -0.03047 0.01919 710.73707 301.63964 -515.47156 0.00394 0.00000 0.00000 0.00000 - C 7.20210 1.40638 10.44466 0.01090 0.00254 -0.00750 666.45007 -187.78684 826.48375 -0.01003 0.00000 0.00000 0.00000 - C 0.11164 1.34178 10.52370 -0.01170 0.01409 0.00253 930.07036 236.74265 564.81745 0.01574 0.00000 0.00000 0.00000 - C 1.97163 2.34979 -0.41743 0.08195 -0.01777 0.00774 -1102.20166 -225.10548 -876.92999 -0.01439 0.00000 0.00000 0.00000 - C 4.88505 2.23778 -0.34424 -0.02536 0.04330 0.00264 -235.36724 1223.11194 687.24456 0.00348 0.00000 0.00000 0.00000 - C 2.77438 3.56886 -0.38264 -0.04331 -0.04122 -0.00932 612.86946 -749.30721 -440.74910 0.00707 0.00000 0.00000 0.00000 - C 4.15195 3.47438 -0.33290 0.03485 0.02198 -0.00162 -774.64408 876.45371 -995.90982 -0.00359 0.00000 0.00000 0.00000 - C 6.49281 2.65447 10.32052 -0.02535 -0.04661 0.01792 -685.41042 -369.92966 -162.89639 -0.00170 0.00000 0.00000 0.00000 - C 0.85221 2.53080 10.66594 -0.04222 0.06006 -0.03142 553.74478 252.15341 -91.83444 -0.00360 0.00000 0.00000 0.00000 - C 7.18227 3.85555 10.26990 0.05648 -0.00748 0.04054 32.65853 243.19916 146.81968 0.00912 0.00000 0.00000 0.00000 - C 0.11161 3.79292 10.54846 -0.00698 0.00315 -0.02526 554.03407 385.28393 -348.70622 -0.02790 0.00000 0.00000 0.00000 -32 -time= 614.000 (fs) Energy= -186.50818 (Hartree) Temperature= 545.028 (Given Temp.= 628.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25703 -0.16951 -0.40762 0.03487 0.04953 -0.01466 -318.28612 -813.05669 -541.76541 -0.00105 0.00000 0.00000 0.00000 - C 0.61419 -0.12158 -0.53773 0.00481 -0.00628 -0.01851 -1097.98631 75.19612 334.69539 0.00128 0.00000 0.00000 0.00000 - C 6.99157 1.16140 -0.49464 0.01065 -0.09599 0.00304 -96.90546 712.32913 -667.19332 -0.00803 0.00000 0.00000 0.00000 - C -0.10471 1.08170 -0.52201 0.00348 0.04921 -0.00181 -183.85346 -1086.18691 -595.50132 -0.01005 0.00000 0.00000 0.00000 - C 2.24656 0.17814 10.52018 -0.02407 -0.03144 0.00450 -625.55654 103.12493 1137.04921 -0.00030 0.00000 0.00000 0.00000 - C 5.08310 0.13441 10.22160 -0.01034 0.00045 0.03453 671.99797 673.38188 -710.97667 -0.02693 0.00000 0.00000 0.00000 - C 2.89029 1.41071 10.56956 0.07288 -0.03226 -0.02452 510.06529 188.06198 110.91586 0.01064 0.00000 0.00000 0.00000 - C 4.34548 1.35810 10.42278 -0.00219 -0.00493 0.00118 619.24172 252.07965 -1101.29625 -0.01343 0.00000 0.00000 0.00000 - C 6.27983 2.32041 -0.48959 -0.00533 0.01852 0.00803 411.96621 -958.86068 215.43335 0.02154 0.00000 0.00000 0.00000 - C 0.62233 2.37352 -0.53609 -0.06199 -0.02919 -0.01776 581.76105 -301.59992 -642.66789 0.01819 0.00000 0.00000 0.00000 - C 6.96478 3.55927 -0.54437 0.03064 0.00224 -0.01222 -393.34165 858.81757 854.90745 -0.00100 0.00000 0.00000 0.00000 - C -0.10941 3.59313 -0.73286 -0.00792 -0.01527 0.04691 -307.11550 -437.35085 484.73441 -0.02224 0.00000 0.00000 0.00000 - C 2.24393 2.62170 10.53132 -0.01172 0.00617 0.02666 238.54980 -272.15894 1222.03313 0.02710 0.00000 0.00000 0.00000 - C 5.04817 2.59167 10.44584 0.02746 -0.01325 -0.03064 577.63238 3.30078 -1279.72901 0.01551 0.00000 0.00000 0.00000 - C 2.94867 3.84020 10.52754 0.00774 0.01763 -0.02329 453.58202 -735.75353 244.14930 -0.01837 0.00000 0.00000 0.00000 - C 4.36443 3.78694 10.31205 -0.01207 0.05010 0.02046 -408.90617 48.98280 666.40462 0.01060 0.00000 0.00000 0.00000 - C 2.06977 -0.12869 -0.48681 -0.03029 -0.02348 0.01601 -810.85361 151.91641 497.97486 0.00972 0.00000 0.00000 0.00000 - C 4.87774 -0.19810 -0.34892 -0.03814 0.01370 0.01170 154.18260 -576.90392 -627.10009 0.00381 0.00000 0.00000 0.00000 - C 2.73363 1.05426 -0.32183 -0.00789 0.06250 -0.00829 151.09988 466.86039 794.51780 -0.00322 0.00000 0.00000 0.00000 - C 4.15308 1.05891 -0.25196 0.01022 -0.02527 -0.01488 -794.96014 535.22694 642.47492 -0.00799 0.00000 0.00000 0.00000 - C 6.52738 0.15852 10.36714 -0.03793 0.02115 -0.02547 -740.11846 -804.28614 58.46499 0.01393 0.00000 0.00000 0.00000 - C 0.81004 0.13302 10.46724 0.01253 -0.02896 0.02177 758.10699 166.53536 -417.82766 0.00782 0.00000 0.00000 0.00000 - C 7.20895 1.40468 10.45230 0.00330 -0.00052 -0.00984 685.14373 -170.29224 764.49911 -0.01489 0.00000 0.00000 0.00000 - C 0.12011 1.34462 10.52923 -0.01670 0.01334 0.00108 847.00232 284.81160 553.50271 0.01506 0.00000 0.00000 0.00000 - C 1.96435 2.34690 -0.42555 0.09750 -0.01614 0.01115 -727.64947 -288.52349 -811.90077 -0.00933 0.00000 0.00000 0.00000 - C 4.88176 2.25129 -0.33752 -0.02330 0.02864 0.00052 -329.19741 1351.90254 671.71085 -0.00087 0.00000 0.00000 0.00000 - C 2.77851 3.55998 -0.38725 -0.06131 -0.02668 -0.01030 413.76091 -887.74927 -461.60975 0.00482 0.00000 0.00000 0.00000 - C 4.14591 3.48370 -0.34254 0.04418 0.01390 0.00082 -603.65117 932.02068 -964.28416 0.00443 0.00000 0.00000 0.00000 - C 6.48519 2.64902 10.31968 -0.00801 -0.04020 0.01727 -761.97649 -544.79018 -83.92109 -0.00170 0.00000 0.00000 0.00000 - C 0.85583 2.53566 10.66378 -0.04322 0.05812 -0.02908 361.31955 486.05962 -215.65306 -0.00260 0.00000 0.00000 0.00000 - C 7.18488 3.85759 10.27296 0.05186 -0.01716 0.03914 260.45660 203.57910 305.68476 0.00713 0.00000 0.00000 0.00000 - C 0.11666 3.79676 10.54408 -0.00966 0.00184 -0.02421 504.48895 383.32530 -437.72628 -0.02955 0.00000 0.00000 0.00000 -32 -time= 615.000 (fs) Energy= -186.51045 (Hartree) Temperature= 516.677 (Given Temp.= 628.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25538 -0.17533 -0.41343 0.03133 0.05969 -0.01262 -164.88296 -581.64305 -580.84768 -0.00025 0.00000 0.00000 0.00000 - C 0.60382 -0.12111 -0.53526 0.01373 -0.01413 -0.01852 -1037.33036 46.89894 247.14961 0.00585 0.00000 0.00000 0.00000 - C 6.99107 1.16436 -0.50093 0.01299 -0.10639 0.00389 -50.08767 296.17400 -629.74907 -0.00701 0.00000 0.00000 0.00000 - C -0.10634 1.07325 -0.52781 0.00053 0.06017 -0.00129 -162.84395 -845.83509 -580.41169 -0.00901 0.00000 0.00000 0.00000 - C 2.23956 0.17785 10.53131 -0.00731 -0.03154 0.00111 -699.77009 -28.29612 1112.76745 -0.00164 0.00000 0.00000 0.00000 - C 5.08915 0.14091 10.21616 -0.02033 -0.00752 0.03532 604.84715 649.97010 -544.14788 -0.02541 0.00000 0.00000 0.00000 - C 2.89815 1.41121 10.56964 0.06554 -0.03632 -0.02306 786.60592 50.12897 7.35401 0.00724 0.00000 0.00000 0.00000 - C 4.35135 1.36033 10.41223 -0.00406 -0.00467 0.00237 587.14482 222.61847 -1055.14756 -0.01209 0.00000 0.00000 0.00000 - C 6.28358 2.31193 -0.48719 -0.01530 0.03740 0.00890 374.88328 -847.79082 240.01083 0.02001 0.00000 0.00000 0.00000 - C 0.62542 2.36943 -0.54300 -0.07106 -0.02953 -0.01662 308.45792 -408.71915 -690.55642 0.01465 0.00000 0.00000 0.00000 - C 6.96224 3.56763 -0.53663 0.03506 -0.01687 -0.01496 -254.27974 835.70214 773.36706 0.00075 0.00000 0.00000 0.00000 - C -0.11269 3.58830 -0.72629 -0.00762 -0.01269 0.04544 -327.75344 -482.89622 656.96210 -0.02363 0.00000 0.00000 0.00000 - C 2.24575 2.61933 10.54417 -0.00818 0.00654 0.02290 182.06907 -236.93863 1284.49462 0.02897 0.00000 0.00000 0.00000 - C 5.05485 2.59116 10.43228 0.01616 -0.00939 -0.02706 667.38354 -50.59458 -1355.95667 0.01881 0.00000 0.00000 0.00000 - C 2.95335 3.83384 10.52894 0.00040 0.02494 -0.01994 467.97589 -636.63065 140.60184 -0.01754 0.00000 0.00000 0.00000 - C 4.36000 3.78944 10.31929 -0.00143 0.04824 0.01585 -442.55185 250.38846 724.52830 0.00689 0.00000 0.00000 0.00000 - C 2.06073 -0.12818 -0.48137 -0.02113 -0.02384 0.01613 -903.34789 50.94337 544.37132 0.00200 0.00000 0.00000 0.00000 - C 4.87768 -0.20309 -0.35448 -0.04190 0.02636 0.01271 -6.33116 -499.71345 -556.02061 0.00176 0.00000 0.00000 0.00000 - C 2.73476 1.06129 -0.31452 -0.01805 0.04924 -0.01143 113.43094 702.92513 731.18017 -0.00024 0.00000 0.00000 0.00000 - C 4.14584 1.06304 -0.24638 0.02132 -0.02248 -0.01613 -723.69777 412.63887 558.09380 -0.01068 0.00000 0.00000 0.00000 - C 6.51872 0.15164 10.36667 -0.02160 0.02930 -0.02374 -866.27976 -688.31474 -46.97590 0.01666 0.00000 0.00000 0.00000 - C 0.81785 0.13345 10.46410 0.00510 -0.02509 0.02389 780.53098 42.81458 -313.74221 0.01127 0.00000 0.00000 0.00000 - C 7.21568 1.40302 10.45926 -0.00445 -0.00376 -0.01207 672.84504 -166.00373 695.99148 -0.01847 0.00000 0.00000 0.00000 - C 0.12758 1.34791 10.53461 -0.02030 0.01186 -0.00042 747.49248 328.24637 537.22257 0.01324 0.00000 0.00000 0.00000 - C 1.96130 2.34347 -0.43291 0.10457 -0.01440 0.01353 -304.83313 -343.19514 -736.15063 -0.00431 0.00000 0.00000 0.00000 - C 4.87764 2.26547 -0.33103 -0.01937 0.01355 -0.00168 -411.37701 1417.41407 648.75086 -0.00473 0.00000 0.00000 0.00000 - C 2.78001 3.55035 -0.39211 -0.07354 -0.01217 -0.01057 149.51316 -962.71120 -486.02048 0.00287 0.00000 0.00000 0.00000 - C 4.14189 3.49323 -0.35179 0.04855 0.00608 0.00304 -401.78431 953.48060 -924.72240 0.01197 0.00000 0.00000 0.00000 - C 6.47753 2.64215 10.31958 0.01061 -0.03218 0.01646 -765.90111 -687.45293 -10.62312 -0.00127 0.00000 0.00000 0.00000 - C 0.85755 2.54269 10.66053 -0.04223 0.05354 -0.02651 172.41000 703.64248 -325.44936 -0.00139 0.00000 0.00000 0.00000 - C 7.18949 3.85885 10.27749 0.04396 -0.02485 0.03708 461.07194 126.31325 453.11252 0.00417 0.00000 0.00000 0.00000 - C 0.12112 3.80052 10.53889 -0.01200 0.00102 -0.02270 446.39007 376.43570 -519.43689 -0.02943 0.00000 0.00000 0.00000 -32 -time= 616.000 (fs) Energy= -186.51424 (Hartree) Temperature= 498.448 (Given Temp.= 627.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25506 -0.17851 -0.41954 0.02617 0.06640 -0.01063 -31.71869 -318.16669 -610.80864 0.00028 0.00000 0.00000 0.00000 - C 0.59438 -0.12123 -0.53363 0.02156 -0.02052 -0.01796 -943.81584 -12.18567 163.06860 0.00958 0.00000 0.00000 0.00000 - C 6.99111 1.16290 -0.50684 0.01260 -0.10942 0.00456 4.44677 -146.49203 -590.92034 -0.00614 0.00000 0.00000 0.00000 - C -0.10789 1.06754 -0.53345 -0.00187 0.06694 -0.00102 -154.73877 -570.80006 -564.40869 -0.00699 0.00000 0.00000 0.00000 - C 2.23252 0.17630 10.54208 0.01002 -0.03001 -0.00223 -703.93934 -155.29852 1076.81070 -0.00250 0.00000 0.00000 0.00000 - C 5.09415 0.14686 10.21235 -0.02944 -0.01439 0.03552 500.29442 595.75539 -380.84070 -0.02291 0.00000 0.00000 0.00000 - C 2.90839 1.41022 10.56877 0.05448 -0.03776 -0.02101 1023.99183 -99.14055 -86.44742 0.00347 0.00000 0.00000 0.00000 - C 4.35684 1.36228 10.40216 -0.00507 -0.00395 0.00326 549.26537 195.52181 -1006.99674 -0.00992 0.00000 0.00000 0.00000 - C 6.28657 2.30528 -0.48451 -0.02275 0.05085 0.00971 299.12988 -665.10000 267.49379 0.01720 0.00000 0.00000 0.00000 - C 0.62550 2.36429 -0.55033 -0.07229 -0.02872 -0.01462 8.78285 -513.71505 -732.77270 0.01000 0.00000 0.00000 0.00000 - C 6.96121 3.57499 -0.52979 0.03726 -0.03350 -0.01687 -102.70327 736.75695 684.53879 0.00303 0.00000 0.00000 0.00000 - C -0.11616 3.58314 -0.71811 -0.00647 -0.01012 0.04324 -346.72471 -516.80628 817.55824 -0.02340 0.00000 0.00000 0.00000 - C 2.24717 2.61731 10.55748 -0.00380 0.00554 0.01877 142.22951 -201.78781 1330.71792 0.02898 0.00000 0.00000 0.00000 - C 5.06194 2.59029 10.41811 0.00334 -0.00435 -0.02314 708.67923 -86.86820 -1416.31515 0.02076 0.00000 0.00000 0.00000 - C 2.95787 3.82871 10.52949 -0.00726 0.02994 -0.01619 452.52899 -512.22428 54.62485 -0.01547 0.00000 0.00000 0.00000 - C 4.35568 3.79381 10.32692 0.00978 0.04363 0.01107 -432.23329 437.05124 762.53825 0.00290 0.00000 0.00000 0.00000 - C 2.05117 -0.12866 -0.47547 -0.01277 -0.02236 0.01582 -956.19530 -47.69340 590.08665 -0.00529 0.00000 0.00000 0.00000 - C 4.87592 -0.20684 -0.35932 -0.04132 0.03790 0.01321 -176.19011 -374.50128 -484.08791 -0.00015 0.00000 0.00000 0.00000 - C 2.73512 1.07006 -0.30794 -0.02594 0.03389 -0.01425 36.01407 877.15826 658.23795 0.00242 0.00000 0.00000 0.00000 - C 4.13973 1.06610 -0.24165 0.02956 -0.01831 -0.01710 -610.78010 306.32934 472.35840 -0.01289 0.00000 0.00000 0.00000 - C 6.50949 0.14619 10.36526 -0.00395 0.03368 -0.02152 -922.39280 -544.31320 -141.54903 0.01839 0.00000 0.00000 0.00000 - C 0.82558 0.13284 10.46205 -0.00342 -0.01927 0.02548 772.78029 -60.58768 -205.26030 0.01416 0.00000 0.00000 0.00000 - C 7.22198 1.40127 10.46548 -0.01176 -0.00685 -0.01418 630.27211 -175.23886 621.74036 -0.02070 0.00000 0.00000 0.00000 - C 0.13396 1.35155 10.53977 -0.02251 0.00982 -0.00190 637.83382 364.42616 516.05181 0.01040 0.00000 0.00000 0.00000 - C 1.96261 2.33958 -0.43945 0.10180 -0.01253 0.01469 130.75934 -389.14940 -654.31951 0.00032 0.00000 0.00000 0.00000 - C 4.87289 2.27968 -0.32485 -0.01388 -0.00103 -0.00391 -475.00369 1420.77151 618.39602 -0.00760 0.00000 0.00000 0.00000 - C 2.77846 3.54058 -0.39722 -0.07847 0.00176 -0.01012 -154.43222 -977.05761 -511.14242 0.00120 0.00000 0.00000 0.00000 - C 4.13999 3.50267 -0.36058 0.04692 -0.00120 0.00510 -190.07107 943.41260 -878.58433 0.01844 0.00000 0.00000 0.00000 - C 6.47058 2.63422 10.32014 0.02913 -0.02341 0.01558 -694.91707 -793.04793 56.68103 -0.00035 0.00000 0.00000 0.00000 - C 0.85750 2.55165 10.65632 -0.03920 0.04642 -0.02373 -5.28446 895.32910 -421.11601 -0.00005 0.00000 0.00000 0.00000 - C 7.19571 3.85906 10.28336 0.03356 -0.02978 0.03441 622.72408 20.81988 587.20979 0.00053 0.00000 0.00000 0.00000 - C 0.12494 3.80419 10.53296 -0.01393 0.00070 -0.02077 381.40817 366.84225 -592.54325 -0.02769 0.00000 0.00000 0.00000 -32 -time= 617.000 (fs) Energy= -186.51991 (Hartree) Temperature= 494.081 (Given Temp.= 627.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25582 -0.17889 -0.42586 0.02037 0.06882 -0.00877 75.66370 -37.27538 -632.37591 0.00048 0.00000 0.00000 0.00000 - C 0.58615 -0.12218 -0.53278 0.02782 -0.02463 -0.01685 -823.02157 -95.11900 84.46942 0.01219 0.00000 0.00000 0.00000 - C 6.99167 1.15704 -0.51236 0.00897 -0.10442 0.00516 55.47001 -585.76495 -551.47328 -0.00556 0.00000 0.00000 0.00000 - C -0.10945 1.06475 -0.53894 -0.00335 0.06884 -0.00093 -156.90323 -278.78625 -548.56666 -0.00407 0.00000 0.00000 0.00000 - C 2.22614 0.17358 10.55237 0.02677 -0.02728 -0.00541 -638.43738 -271.70512 1029.89184 -0.00286 0.00000 0.00000 0.00000 - C 5.09778 0.15203 10.21012 -0.03693 -0.01999 0.03518 363.09571 516.33119 -223.07517 -0.01963 0.00000 0.00000 0.00000 - C 2.92048 1.40773 10.56709 0.04058 -0.03654 -0.01839 1209.17353 -249.02669 -168.62831 -0.00037 0.00000 0.00000 0.00000 - C 4.36193 1.36401 10.39258 -0.00535 -0.00287 0.00388 509.32197 172.59958 -958.19024 -0.00702 0.00000 0.00000 0.00000 - C 6.28853 2.30093 -0.48154 -0.02681 0.05753 0.01030 196.15563 -435.12181 297.59650 0.01322 0.00000 0.00000 0.00000 - C 0.62265 2.35817 -0.55799 -0.06608 -0.02677 -0.01187 -285.16116 -612.28266 -766.24315 0.00451 0.00000 0.00000 0.00000 - C 6.96173 3.58074 -0.52387 0.03651 -0.04622 -0.01787 52.24013 574.72213 591.98899 0.00563 0.00000 0.00000 0.00000 - C -0.11977 3.57774 -0.70847 -0.00441 -0.00772 0.04040 -360.78653 -539.71906 964.49655 -0.02148 0.00000 0.00000 0.00000 - C 2.24839 2.61559 10.57108 0.00086 0.00351 0.01436 121.75789 -172.18981 1360.17544 0.02719 0.00000 0.00000 0.00000 - C 5.06891 2.58928 10.40351 -0.00953 0.00130 -0.01901 697.28571 -101.49256 -1460.32261 0.02129 0.00000 0.00000 0.00000 - C 2.96194 3.82499 10.52936 -0.01458 0.03270 -0.01219 407.07779 -372.54908 -12.98179 -0.01239 0.00000 0.00000 0.00000 - C 4.35191 3.79980 10.33472 0.02053 0.03706 0.00633 -377.28892 598.84904 780.71474 -0.00107 0.00000 0.00000 0.00000 - C 2.04143 -0.13003 -0.46913 -0.00580 -0.01973 0.01498 -974.36970 -136.84645 633.63536 -0.01172 0.00000 0.00000 0.00000 - C 4.87254 -0.20891 -0.36346 -0.03683 0.04798 0.01330 -337.80782 -207.34679 -413.27815 -0.00164 0.00000 0.00000 0.00000 - C 2.73442 1.07990 -0.30216 -0.03033 0.01750 -0.01648 -70.61167 983.91374 577.26660 0.00464 0.00000 0.00000 0.00000 - C 4.13504 1.06831 -0.23779 0.03429 -0.01341 -0.01776 -469.22647 221.16816 386.34977 -0.01467 0.00000 0.00000 0.00000 - C 6.50043 0.14231 10.36302 0.01375 0.03446 -0.01892 -905.95513 -388.34492 -223.86402 0.01893 0.00000 0.00000 0.00000 - C 0.83289 0.13147 10.46110 -0.01228 -0.01204 0.02661 731.66649 -136.70582 -94.45020 0.01632 0.00000 0.00000 0.00000 - C 7.22758 1.39930 10.47090 -0.01815 -0.00963 -0.01611 560.28162 -196.86760 542.32099 -0.02159 0.00000 0.00000 0.00000 - C 0.13920 1.35547 10.54467 -0.02360 0.00753 -0.00336 523.90827 391.48992 490.23800 0.00681 0.00000 0.00000 0.00000 - C 1.96800 2.33531 -0.44517 0.08937 -0.01049 0.01465 539.61574 -426.32399 -571.49629 0.00444 0.00000 0.00000 0.00000 - C 4.86775 2.29334 -0.31904 -0.00726 -0.01431 -0.00611 -514.63767 1366.53037 580.82845 -0.00922 0.00000 0.00000 0.00000 - C 2.77379 3.53123 -0.40256 -0.07577 0.01480 -0.00898 -467.72442 -935.46806 -534.13085 -0.00020 0.00000 0.00000 0.00000 - C 4.14007 3.51172 -0.36884 0.03939 -0.00780 0.00698 7.20557 905.30347 -826.82935 0.02344 0.00000 0.00000 0.00000 - C 6.46506 2.62561 10.32132 0.04605 -0.01452 0.01475 -552.10981 -860.20416 118.06005 0.00100 0.00000 0.00000 0.00000 - C 0.85585 2.56217 10.65129 -0.03426 0.03713 -0.02081 -164.32095 1052.33335 -502.58958 0.00135 0.00000 0.00000 0.00000 - C 7.20308 3.85805 10.29043 0.02144 -0.03164 0.03122 737.06605 -100.85835 706.38450 -0.00343 0.00000 0.00000 0.00000 - C 0.12805 3.80776 10.52640 -0.01542 0.00097 -0.01852 311.37664 356.75754 -655.92161 -0.02452 0.00000 0.00000 0.00000 -32 -time= 618.000 (fs) Energy= -186.52703 (Hartree) Temperature= 502.403 (Given Temp.= 627.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25738 -0.17645 -0.43233 0.01485 0.06634 -0.00707 155.89631 243.69661 -646.48579 0.00039 0.00000 0.00000 0.00000 - C 0.57933 -0.12410 -0.53265 0.03208 -0.02595 -0.01532 -681.97312 -192.02027 13.12880 0.01358 0.00000 0.00000 0.00000 - C 6.99257 1.14714 -0.51748 0.00243 -0.09170 0.00578 90.04593 -990.26035 -511.72910 -0.00519 0.00000 0.00000 0.00000 - C -0.11111 1.06485 -0.54428 -0.00365 0.06544 -0.00099 -165.16653 10.45293 -533.68712 -0.00053 0.00000 0.00000 0.00000 - C 2.22106 0.16985 10.56210 0.04153 -0.02375 -0.00836 -507.94898 -373.37716 972.92141 -0.00278 0.00000 0.00000 0.00000 - C 5.09979 0.15620 10.20939 -0.04186 -0.02418 0.03439 200.66743 417.50832 -72.46451 -0.01585 0.00000 0.00000 0.00000 - C 2.93381 1.40384 10.56471 0.02495 -0.03302 -0.01526 1333.01212 -389.10286 -237.61050 -0.00402 0.00000 0.00000 0.00000 - C 4.36664 1.36556 10.38348 -0.00511 -0.00159 0.00420 470.27253 155.05501 -909.83388 -0.00352 0.00000 0.00000 0.00000 - C 6.28933 2.29906 -0.47825 -0.02729 0.05741 0.01051 80.53579 -186.54488 329.37918 0.00836 0.00000 0.00000 0.00000 - C 0.61721 2.35117 -0.56587 -0.05411 -0.02362 -0.00854 -544.01961 -700.28622 -788.40779 -0.00133 0.00000 0.00000 0.00000 - C 6.96372 3.58441 -0.51888 0.03245 -0.05402 -0.01798 198.84217 367.33449 499.27819 0.00822 0.00000 0.00000 0.00000 - C -0.12343 3.57221 -0.69751 -0.00156 -0.00565 0.03682 -366.45849 -552.76594 1095.94346 -0.01807 0.00000 0.00000 0.00000 - C 2.24960 2.61407 10.58480 0.00524 0.00100 0.00961 121.12012 -152.09565 1372.36278 0.02378 0.00000 0.00000 0.00000 - C 5.07526 2.58835 10.38863 -0.02079 0.00698 -0.01484 634.84214 -92.76052 -1487.93447 0.02039 0.00000 0.00000 0.00000 - C 2.96528 3.82272 10.52874 -0.02077 0.03318 -0.00813 333.99885 -227.01492 -62.05527 -0.00856 0.00000 0.00000 0.00000 - C 4.34910 3.80709 10.34252 0.02973 0.02917 0.00173 -281.01429 729.08561 779.94118 -0.00471 0.00000 0.00000 0.00000 - C 2.03178 -0.13215 -0.46240 -0.00048 -0.01651 0.01360 -964.81086 -212.40357 673.00099 -0.01702 0.00000 0.00000 0.00000 - C 4.86778 -0.20896 -0.36691 -0.02931 0.05622 0.01296 -476.00694 -5.29701 -345.16118 -0.00255 0.00000 0.00000 0.00000 - C 2.73250 1.09012 -0.29726 -0.03065 0.00081 -0.01803 -191.47155 1021.59170 490.70858 0.00628 0.00000 0.00000 0.00000 - C 4.13190 1.06990 -0.23478 0.03542 -0.00823 -0.01814 -313.91021 159.14860 301.06247 -0.01605 0.00000 0.00000 0.00000 - C 6.49224 0.13996 10.36009 0.03009 0.03221 -0.01613 -819.28695 -235.10749 -293.13515 0.01821 0.00000 0.00000 0.00000 - C 0.83946 0.12966 10.46127 -0.02049 -0.00406 0.02725 656.89019 -181.01430 16.93074 0.01754 0.00000 0.00000 0.00000 - C 7.23226 1.39700 10.47549 -0.02317 -0.01200 -0.01781 467.47102 -229.32542 458.44502 -0.02115 0.00000 0.00000 0.00000 - C 0.14330 1.35955 10.54927 -0.02374 0.00515 -0.00476 410.20099 408.77193 459.93339 0.00279 0.00000 0.00000 0.00000 - C 1.97685 2.33077 -0.45009 0.06902 -0.00827 0.01350 884.51143 -454.48337 -492.48822 0.00806 0.00000 0.00000 0.00000 - C 4.86248 2.30596 -0.31368 -0.00008 -0.02574 -0.00820 -526.64538 1261.93087 536.30266 -0.00955 0.00000 0.00000 0.00000 - C 2.76619 3.52279 -0.40809 -0.06618 0.02689 -0.00732 -759.77587 -843.52879 -552.43051 -0.00134 0.00000 0.00000 0.00000 - C 4.14174 3.52015 -0.37655 0.02712 -0.01345 0.00865 167.07633 842.82511 -770.32548 0.02677 0.00000 0.00000 0.00000 - C 6.46160 2.61671 10.32306 0.05972 -0.00598 0.01393 -346.19912 -889.97990 174.02369 0.00259 0.00000 0.00000 0.00000 - C 0.85287 2.57384 10.64559 -0.02755 0.02597 -0.01772 -297.98775 1167.44368 -570.03872 0.00272 0.00000 0.00000 0.00000 - C 7.21108 3.85579 10.29852 0.00849 -0.03081 0.02754 799.15344 -226.04384 809.28074 -0.00730 0.00000 0.00000 0.00000 - C 0.13043 3.81124 10.51931 -0.01635 0.00181 -0.01596 238.13888 348.56761 -708.85560 -0.02012 0.00000 0.00000 0.00000 -32 -time= 619.000 (fs) Energy= -186.53456 (Hartree) Temperature= 517.598 (Given Temp.= 626.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25949 -0.17139 -0.43887 0.00997 0.05874 -0.00545 211.18671 505.49040 -654.02290 0.00012 0.00000 0.00000 0.00000 - C 0.57404 -0.12702 -0.53315 0.03409 -0.02433 -0.01343 -529.13333 -291.24275 -49.59224 0.01374 0.00000 0.00000 0.00000 - C 6.99354 1.13383 -0.52219 -0.00572 -0.07243 0.00645 96.98607 -1330.68321 -471.40997 -0.00478 0.00000 0.00000 0.00000 - C -0.11285 1.06762 -0.54948 -0.00300 0.05681 -0.00109 -174.60756 276.24503 -520.18846 0.00325 0.00000 0.00000 0.00000 - C 2.21783 0.16527 10.57117 0.05308 -0.01970 -0.01109 -322.40182 -457.73005 907.01051 -0.00233 0.00000 0.00000 0.00000 - C 5.10003 0.15926 10.21009 -0.04349 -0.02692 0.03323 23.85577 305.45633 69.78749 -0.01184 0.00000 0.00000 0.00000 - C 2.94772 1.39873 10.56179 0.00864 -0.02771 -0.01173 1390.74901 -510.61544 -291.86730 -0.00722 0.00000 0.00000 0.00000 - C 4.37098 1.36700 10.37485 -0.00452 -0.00020 0.00429 434.06227 143.50543 -862.88048 0.00047 0.00000 0.00000 0.00000 - C 6.28900 2.29959 -0.47463 -0.02488 0.05151 0.01030 -33.09343 53.03435 361.32904 0.00301 0.00000 0.00000 0.00000 - C 0.60975 2.34343 -0.57384 -0.03860 -0.01914 -0.00488 -746.20529 -773.39095 -797.27484 -0.00700 0.00000 0.00000 0.00000 - C 6.96696 3.58577 -0.51478 0.02522 -0.05662 -0.01738 324.29797 135.58349 409.77484 0.01042 0.00000 0.00000 0.00000 - C -0.12704 3.56664 -0.68541 0.00198 -0.00398 0.03265 -360.76960 -557.61703 1209.72678 -0.01360 0.00000 0.00000 0.00000 - C 2.25099 2.61264 10.59847 0.00885 -0.00144 0.00459 138.47512 -143.03603 1366.43522 0.01898 0.00000 0.00000 0.00000 - C 5.08055 2.58774 10.37364 -0.02889 0.01228 -0.01078 529.48669 -61.34843 -1499.43989 0.01810 0.00000 0.00000 0.00000 - C 2.96767 3.82187 10.52781 -0.02515 0.03159 -0.00418 238.57333 -84.64816 -93.08690 -0.00427 0.00000 0.00000 0.00000 - C 4.34759 3.81533 10.35014 0.03644 0.02057 -0.00245 -150.87552 823.78142 761.41768 -0.00775 0.00000 0.00000 0.00000 - C 2.02243 -0.13488 -0.45534 0.00333 -0.01299 0.01169 -935.10914 -272.56255 706.25550 -0.02108 0.00000 0.00000 0.00000 - C 4.86198 -0.20673 -0.36972 -0.01986 0.06202 0.01228 -579.59793 223.50621 -281.11117 -0.00292 0.00000 0.00000 0.00000 - C 2.72941 1.10003 -0.29324 -0.02689 -0.01570 -0.01880 -309.83365 991.36976 401.31706 0.00729 0.00000 0.00000 0.00000 - C 4.13031 1.07111 -0.23260 0.03320 -0.00309 -0.01827 -159.56286 120.45725 217.43271 -0.01703 0.00000 0.00000 0.00000 - C 6.48554 0.13899 10.35660 0.04359 0.02761 -0.01329 -670.04155 -96.43068 -349.11557 0.01621 0.00000 0.00000 0.00000 - C 0.84498 0.12775 10.46254 -0.02709 0.00415 0.02748 552.02246 -191.57632 127.19570 0.01767 0.00000 0.00000 0.00000 - C 7.23584 1.39430 10.47919 -0.02649 -0.01394 -0.01924 357.90616 -270.60699 370.96739 -0.01944 0.00000 0.00000 0.00000 - C 0.14630 1.36372 10.55352 -0.02315 0.00288 -0.00603 300.21240 416.27902 425.47803 -0.00132 0.00000 0.00000 0.00000 - C 1.98821 2.32604 -0.45431 0.04342 -0.00587 0.01149 1136.17044 -473.22395 -421.40540 0.01126 0.00000 0.00000 0.00000 - C 4.85738 2.31712 -0.30882 0.00701 -0.03486 -0.01015 -509.69761 1115.86380 485.36084 -0.00878 0.00000 0.00000 0.00000 - C 2.75615 3.51573 -0.41373 -0.05135 0.03776 -0.00526 -1003.96623 -706.52016 -564.06034 -0.00224 0.00000 0.00000 0.00000 - C 4.14445 3.52775 -0.38364 0.01207 -0.01785 0.01015 271.87780 760.47226 -709.84604 0.02833 0.00000 0.00000 0.00000 - C 6.46068 2.60786 10.32531 0.06871 0.00195 0.01315 -91.99215 -885.10696 224.96927 0.00419 0.00000 0.00000 0.00000 - C 0.84887 2.58619 10.63935 -0.01939 0.01344 -0.01449 -400.25746 1234.72991 -623.39445 0.00399 0.00000 0.00000 0.00000 - C 7.21915 3.85235 10.30747 -0.00441 -0.02776 0.02348 807.46812 -343.93171 894.74654 -0.01074 0.00000 0.00000 0.00000 - C 0.13207 3.81469 10.51181 -0.01674 0.00317 -0.01319 163.81478 344.49670 -750.50867 -0.01471 0.00000 0.00000 0.00000 -32 -time= 620.000 (fs) Energy= -186.54126 (Hartree) Temperature= 531.516 (Given Temp.= 626.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26194 -0.16411 -0.44542 0.00566 0.04621 -0.00388 245.03386 728.43858 -655.43840 -0.00015 0.00000 0.00000 0.00000 - C 0.57030 -0.13083 -0.53418 0.03393 -0.02015 -0.01123 -373.60256 -380.96713 -102.66108 0.01282 0.00000 0.00000 0.00000 - C 6.99425 1.11800 -0.52649 -0.01371 -0.04844 0.00714 70.63385 -1583.12084 -430.21602 -0.00403 0.00000 0.00000 0.00000 - C -0.11466 1.07260 -0.55456 -0.00188 0.04344 -0.00118 -181.25036 498.62054 -508.09399 0.00687 0.00000 0.00000 0.00000 - C 2.21687 0.16004 10.57950 0.06032 -0.01524 -0.01357 -96.17198 -523.35091 833.07829 -0.00159 0.00000 0.00000 0.00000 - C 5.09849 0.16112 10.21212 -0.04125 -0.02807 0.03179 -153.85833 186.21310 202.77417 -0.00787 0.00000 0.00000 0.00000 - C 2.96154 1.39266 10.55849 -0.00733 -0.02120 -0.00793 1381.72065 -607.15412 -330.34129 -0.00978 0.00000 0.00000 0.00000 - C 4.37500 1.36838 10.36667 -0.00379 0.00123 0.00420 401.90704 138.15114 -818.02682 0.00479 0.00000 0.00000 0.00000 - C 6.28767 2.30220 -0.47071 -0.02061 0.04150 0.00963 -133.26366 260.94688 391.76923 -0.00236 0.00000 0.00000 0.00000 - C 0.60096 2.33517 -0.58176 -0.02177 -0.01322 -0.00114 -879.57091 -826.68541 -791.82436 -0.01198 0.00000 0.00000 0.00000 - C 6.97113 3.58478 -0.51152 0.01551 -0.05440 -0.01621 416.61164 -99.09047 326.02268 0.01190 0.00000 0.00000 0.00000 - C -0.13045 3.56107 -0.67237 0.00595 -0.00269 0.02794 -341.26860 -556.10515 1304.12675 -0.00864 0.00000 0.00000 0.00000 - C 2.25269 2.61120 10.61188 0.01128 -0.00342 -0.00070 170.09693 -144.35569 1341.71292 0.01318 0.00000 0.00000 0.00000 - C 5.08450 2.58764 10.35868 -0.03281 0.01683 -0.00684 395.10338 -9.41091 -1495.68918 0.01453 0.00000 0.00000 0.00000 - C 2.96895 3.82234 10.52674 -0.02710 0.02816 -0.00049 128.66840 46.59812 -107.13473 0.00021 0.00000 0.00000 0.00000 - C 4.34761 3.82414 10.35741 0.04001 0.01161 -0.00613 2.20672 881.33471 727.25830 -0.00995 0.00000 0.00000 0.00000 - C 2.01351 -0.13805 -0.44803 0.00593 -0.00934 0.00934 -891.85297 -316.76512 731.39895 -0.02381 0.00000 0.00000 0.00000 - C 4.85557 -0.20204 -0.37194 -0.00959 0.06470 0.01130 -641.99608 468.77481 -222.23431 -0.00293 0.00000 0.00000 0.00000 - C 2.72531 1.10899 -0.29012 -0.01967 -0.03151 -0.01877 -409.42036 895.98665 312.07151 0.00766 0.00000 0.00000 0.00000 - C 4.13011 1.07215 -0.23124 0.02820 0.00186 -0.01813 -19.40075 104.08002 136.19902 -0.01751 0.00000 0.00000 0.00000 - C 6.48082 0.13918 10.35268 0.05305 0.02147 -0.01047 -471.38453 18.96833 -392.09196 0.01305 0.00000 0.00000 0.00000 - C 0.84923 0.12606 10.46489 -0.03130 0.01203 0.02738 424.26488 -168.61147 234.96306 0.01665 0.00000 0.00000 0.00000 - C 7.23822 1.39111 10.48200 -0.02790 -0.01532 -0.02036 238.74676 -318.72715 280.87290 -0.01657 0.00000 0.00000 0.00000 - C 0.14827 1.36786 10.55740 -0.02196 0.00076 -0.00716 196.50371 414.76945 387.40712 -0.00517 0.00000 0.00000 0.00000 - C 2.00098 2.32122 -0.45792 0.01557 -0.00317 0.00890 1276.73784 -482.07381 -361.26922 0.01413 0.00000 0.00000 0.00000 - C 4.85273 2.32650 -0.30454 0.01342 -0.04127 -0.01188 -464.99176 938.60182 428.65578 -0.00722 0.00000 0.00000 0.00000 - C 2.74434 3.51042 -0.41941 -0.03344 0.04705 -0.00297 -1181.01234 -530.42151 -567.55749 -0.00285 0.00000 0.00000 0.00000 - C 4.14758 3.53439 -0.39011 -0.00352 -0.02059 0.01148 312.36034 663.69101 -646.02010 0.02810 0.00000 0.00000 0.00000 - C 6.46258 2.59937 10.32803 0.07201 0.00915 0.01234 190.49623 -849.04242 271.32193 0.00554 0.00000 0.00000 0.00000 - C 0.84421 2.59869 10.63273 -0.01030 0.00020 -0.01116 -466.45542 1250.20482 -662.56179 0.00502 0.00000 0.00000 0.00000 - C 7.22679 3.84789 10.31709 -0.01645 -0.02312 0.01918 763.89172 -445.96308 961.86734 -0.01343 0.00000 0.00000 0.00000 - C 0.13298 3.81815 10.50401 -0.01640 0.00495 -0.01031 90.51665 346.46520 -780.33921 -0.00861 0.00000 0.00000 0.00000 -32 -time= 621.000 (fs) Energy= -186.54607 (Hartree) Temperature= 536.563 (Given Temp.= 626.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26455 -0.15517 -0.45193 0.00146 0.02969 -0.00222 260.52649 894.09839 -651.02253 -0.00025 0.00000 0.00000 0.00000 - C 0.56806 -0.13534 -0.53563 0.03171 -0.01412 -0.00888 -223.96435 -451.23428 -145.23475 0.01101 0.00000 0.00000 0.00000 - C 6.99437 1.10068 -0.53037 -0.01982 -0.02156 0.00777 12.64699 -1731.48783 -387.90226 -0.00269 0.00000 0.00000 0.00000 - C -0.11650 1.07920 -0.55953 -0.00095 0.02637 -0.00123 -183.30776 660.06423 -497.24276 0.01002 0.00000 0.00000 0.00000 - C 2.21839 0.15435 10.58703 0.06257 -0.01039 -0.01582 152.31993 -569.25649 752.13883 -0.00063 0.00000 0.00000 0.00000 - C 5.09532 0.16178 10.21538 -0.03498 -0.02753 0.03009 -317.03690 66.20622 325.90635 -0.00413 0.00000 0.00000 0.00000 - C 2.97463 1.38591 10.55496 -0.02195 -0.01407 -0.00405 1309.28612 -674.73250 -352.45069 -0.01159 0.00000 0.00000 0.00000 - C 4.37874 1.36977 10.35892 -0.00315 0.00256 0.00404 374.08851 138.90898 -775.71782 0.00919 0.00000 0.00000 0.00000 - C 6.28554 2.30642 -0.46653 -0.01557 0.02921 0.00858 -213.07600 421.83805 418.86841 -0.00736 0.00000 0.00000 0.00000 - C 0.59154 2.32662 -0.58948 -0.00526 -0.00599 0.00246 -941.08571 -855.01466 -772.08327 -0.01589 0.00000 0.00000 0.00000 - C 6.97580 3.58160 -0.50902 0.00446 -0.04828 -0.01463 466.90715 -317.49709 249.96879 0.01246 0.00000 0.00000 0.00000 - C -0.13352 3.55558 -0.65859 0.01007 -0.00165 0.02284 -306.51438 -549.90401 1377.63812 -0.00378 0.00000 0.00000 0.00000 - C 2.25479 2.60966 10.62486 0.01232 -0.00468 -0.00620 210.76982 -153.82354 1297.49107 0.00682 0.00000 0.00000 0.00000 - C 5.08700 2.58824 10.34391 -0.03215 0.02036 -0.00297 249.33013 59.38229 -1477.43478 0.00989 0.00000 0.00000 0.00000 - C 2.96910 3.82394 10.52568 -0.02627 0.02305 0.00284 14.39160 159.78556 -105.82228 0.00462 0.00000 0.00000 0.00000 - C 4.34926 3.83316 10.36421 0.04002 0.00247 -0.00918 165.00209 901.43161 679.87378 -0.01117 0.00000 0.00000 0.00000 - C 2.00511 -0.14150 -0.44056 0.00769 -0.00561 0.00667 -840.22834 -345.02028 746.85568 -0.02517 0.00000 0.00000 0.00000 - C 4.84895 -0.19486 -0.37363 0.00041 0.06360 0.01004 -661.26049 717.71418 -169.39946 -0.00276 0.00000 0.00000 0.00000 - C 2.72054 1.11639 -0.28786 -0.01022 -0.04588 -0.01812 -476.88804 740.08341 226.01202 0.00744 0.00000 0.00000 0.00000 - C 4.13107 1.07323 -0.23066 0.02122 0.00648 -0.01774 95.98380 108.44388 58.19267 -0.01738 0.00000 0.00000 0.00000 - C 6.47842 0.14024 10.34845 0.05775 0.01437 -0.00784 -240.89404 105.76039 -422.61837 0.00893 0.00000 0.00000 0.00000 - C 0.85206 0.12492 10.46828 -0.03263 0.01907 0.02701 283.74891 -114.43157 339.18027 0.01452 0.00000 0.00000 0.00000 - C 7.23940 1.38740 10.48390 -0.02732 -0.01610 -0.02110 117.81061 -371.25548 189.33079 -0.01271 0.00000 0.00000 0.00000 - C 0.14928 1.37191 10.56086 -0.02036 -0.00112 -0.00812 101.03365 405.07806 346.28971 -0.00849 0.00000 0.00000 0.00000 - C 2.01399 2.31642 -0.46106 -0.01167 -0.00014 0.00596 1300.75385 -480.10279 -313.90343 0.01662 0.00000 0.00000 0.00000 - C 4.84877 2.33392 -0.30087 0.01858 -0.04478 -0.01336 -396.04778 741.64629 367.07666 -0.00523 0.00000 0.00000 0.00000 - C 2.73153 3.50720 -0.42503 -0.01454 0.05395 -0.00057 -1280.74498 -322.55207 -562.16357 -0.00317 0.00000 0.00000 0.00000 - C 4.15046 3.53999 -0.39590 -0.01761 -0.02129 0.01264 288.40299 559.39331 -579.39614 0.02613 0.00000 0.00000 0.00000 - C 6.46736 2.59152 10.33116 0.06924 0.01557 0.01133 477.74217 -785.60951 313.17643 0.00646 0.00000 0.00000 0.00000 - C 0.83927 2.61082 10.62585 -0.00088 -0.01296 -0.00776 -494.01152 1212.47605 -687.58175 0.00568 0.00000 0.00000 0.00000 - C 7.23352 3.84263 10.32719 -0.02681 -0.01748 0.01476 673.37851 -526.32443 1010.25559 -0.01518 0.00000 0.00000 0.00000 - C 0.13318 3.82171 10.49602 -0.01541 0.00690 -0.00730 20.93698 355.93564 -798.28136 -0.00219 0.00000 0.00000 0.00000 -32 -time= 622.000 (fs) Energy= -186.54839 (Hartree) Temperature= 527.875 (Given Temp.= 625.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26713 -0.14529 -0.45834 -0.00315 0.01032 -0.00049 258.67288 988.22449 -640.54710 -0.00008 0.00000 0.00000 0.00000 - C 0.56718 -0.14029 -0.53740 0.02774 -0.00721 -0.00646 -88.09727 -495.24765 -177.03343 0.00855 0.00000 0.00000 0.00000 - C 6.99369 1.08301 -0.53382 -0.02278 0.00642 0.00826 -68.45529 -1767.45928 -344.61866 -0.00065 0.00000 0.00000 0.00000 - C -0.11831 1.08668 -0.56441 -0.00075 0.00702 -0.00120 -181.66998 747.67378 -487.33618 0.01245 0.00000 0.00000 0.00000 - C 2.22242 0.14840 10.59368 0.05973 -0.00510 -0.01779 402.58602 -594.51794 665.17557 0.00047 0.00000 0.00000 0.00000 - C 5.09082 0.16130 10.21976 -0.02507 -0.02513 0.02811 -450.01011 -47.90015 438.69825 -0.00078 0.00000 0.00000 0.00000 - C 2.98644 1.37879 10.55138 -0.03436 -0.00681 -0.00034 1180.70832 -711.84990 -358.38300 -0.01259 0.00000 0.00000 0.00000 - C 4.38224 1.37122 10.35156 -0.00279 0.00367 0.00391 350.06874 145.18894 -736.03257 0.01339 0.00000 0.00000 0.00000 - C 6.28284 2.31170 -0.46211 -0.01068 0.01610 0.00724 -270.08648 528.16852 441.25978 -0.01168 0.00000 0.00000 0.00000 - C 0.58220 2.31808 -0.59687 0.00992 0.00228 0.00584 -934.34105 -853.81018 -738.92841 -0.01849 0.00000 0.00000 0.00000 - C 6.98051 3.57656 -0.50719 -0.00669 -0.03939 -0.01284 471.07830 -504.62761 182.89892 0.01206 0.00000 0.00000 0.00000 - C -0.13608 3.55017 -0.64430 0.01398 -0.00076 0.01755 -256.31053 -540.15678 1429.42777 0.00048 0.00000 0.00000 0.00000 - C 2.25734 2.60798 10.63719 0.01196 -0.00515 -0.01170 254.62675 -168.27981 1233.37925 0.00027 0.00000 0.00000 0.00000 - C 5.08810 2.58964 10.32945 -0.02723 0.02269 0.00089 110.91516 140.51180 -1445.28490 0.00448 0.00000 0.00000 0.00000 - C 2.96817 3.82642 10.52477 -0.02259 0.01653 0.00570 -93.01934 248.87393 -91.08103 0.00873 0.00000 0.00000 0.00000 - C 4.35249 3.84200 10.37043 0.03657 -0.00670 -0.01159 323.04580 884.48095 622.12620 -0.01135 0.00000 0.00000 0.00000 - C 1.99727 -0.14507 -0.43304 0.00908 -0.00182 0.00376 -783.73031 -357.54963 751.64437 -0.02509 0.00000 0.00000 0.00000 - C 4.84255 -0.18531 -0.37487 0.00931 0.05830 0.00859 -639.78741 955.25705 -123.41756 -0.00257 0.00000 0.00000 0.00000 - C 2.71550 1.12170 -0.28641 -0.00001 -0.05789 -0.01700 -504.23273 531.08007 145.46926 0.00665 0.00000 0.00000 0.00000 - C 4.13287 1.07455 -0.23082 0.01311 0.01067 -0.01709 179.53892 131.60227 -15.77439 -0.01645 0.00000 0.00000 0.00000 - C 6.47843 0.14185 10.34403 0.05755 0.00679 -0.00535 1.50998 161.12281 -441.89555 0.00419 0.00000 0.00000 0.00000 - C 0.85349 0.12458 10.47267 -0.03101 0.02492 0.02645 142.35730 -33.35256 439.04802 0.01144 0.00000 0.00000 0.00000 - C 7.23943 1.38314 10.48487 -0.02474 -0.01620 -0.02146 3.03739 -425.72027 97.73375 -0.00813 0.00000 0.00000 0.00000 - C 0.14943 1.37580 10.56389 -0.01843 -0.00281 -0.00889 15.09856 388.39324 302.85912 -0.01107 0.00000 0.00000 0.00000 - C 2.02613 2.31175 -0.46386 -0.03601 0.00331 0.00306 1214.29514 -466.30175 -280.23254 0.01855 0.00000 0.00000 0.00000 - C 4.84569 2.33929 -0.29785 0.02203 -0.04528 -0.01457 -308.50815 537.07257 301.69210 -0.00311 0.00000 0.00000 0.00000 - C 2.71852 3.50627 -0.43050 0.00360 0.05773 0.00181 -1301.58859 -93.16242 -547.63473 -0.00318 0.00000 0.00000 0.00000 - C 4.15254 3.54454 -0.40100 -0.02874 -0.01980 0.01365 208.06997 455.94292 -510.55498 0.02256 0.00000 0.00000 0.00000 - C 6.47482 2.58453 10.33466 0.06089 0.02111 0.01006 745.44408 -698.67125 349.95257 0.00685 0.00000 0.00000 0.00000 - C 0.83444 2.62205 10.61887 0.00823 -0.02521 -0.00441 -482.79344 1123.37440 -698.60531 0.00590 0.00000 0.00000 0.00000 - C 7.23896 3.83681 10.33759 -0.03490 -0.01127 0.01038 544.04396 -581.75470 1040.10709 -0.01592 0.00000 0.00000 0.00000 - C 0.13276 3.82545 10.48798 -0.01375 0.00876 -0.00421 -42.46661 373.39415 -804.11168 0.00412 0.00000 0.00000 0.00000 -32 -time= 623.000 (fs) Energy= -186.54816 (Hartree) Temperature= 504.186 (Given Temp.= 625.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26952 -0.13527 -0.46457 -0.00855 -0.01036 0.00135 238.35842 1001.64627 -623.94874 0.00038 0.00000 0.00000 0.00000 - C 0.56746 -0.14539 -0.53938 0.02230 -0.00020 -0.00404 27.46915 -510.27059 -198.18925 0.00570 0.00000 0.00000 0.00000 - C 6.99209 1.06611 -0.53683 -0.02207 0.03387 0.00859 -159.30491 -1690.10047 -300.96016 0.00200 0.00000 0.00000 0.00000 - C -0.12011 1.09423 -0.56919 -0.00154 -0.01298 -0.00108 -179.44799 754.60880 -478.08208 0.01403 0.00000 0.00000 0.00000 - C 2.22876 0.14242 10.59941 0.05214 0.00064 -0.01935 634.30748 -598.08417 573.44267 0.00166 0.00000 0.00000 0.00000 - C 5.08543 0.15981 10.22517 -0.01231 -0.02077 0.02581 -539.11908 -148.91296 540.54928 0.00216 0.00000 0.00000 0.00000 - C 2.99650 1.37160 10.54789 -0.04387 0.00030 0.00298 1006.47627 -718.98843 -349.38072 -0.01282 0.00000 0.00000 0.00000 - C 4.38552 1.37278 10.34457 -0.00289 0.00451 0.00386 328.53548 155.93819 -698.77429 0.01707 0.00000 0.00000 0.00000 - C 6.27978 2.31749 -0.45753 -0.00641 0.00324 0.00567 -305.77070 578.47285 457.97235 -0.01508 0.00000 0.00000 0.00000 - C 0.57353 2.30988 -0.60381 0.02322 0.01104 0.00898 -866.85863 -819.80547 -693.71016 -0.01965 0.00000 0.00000 0.00000 - C 6.98481 3.57005 -0.50594 -0.01674 -0.02884 -0.01104 430.18110 -650.51556 125.30018 0.01081 0.00000 0.00000 0.00000 - C -0.13800 3.54490 -0.62970 0.01724 0.00014 0.01229 -191.90565 -527.59845 1459.51471 0.00379 0.00000 0.00000 0.00000 - C 2.26030 2.60613 10.64869 0.01029 -0.00495 -0.01708 295.97060 -184.38620 1149.99417 -0.00614 0.00000 0.00000 0.00000 - C 5.08807 2.59193 10.31546 -0.01911 0.02364 0.00484 -3.27207 228.87750 -1399.75319 -0.00131 0.00000 0.00000 0.00000 - C 2.96634 3.82951 10.52411 -0.01638 0.00888 0.00805 -182.36609 308.99379 -65.21573 0.01238 0.00000 0.00000 0.00000 - C 4.35712 3.85032 10.37600 0.03007 -0.01584 -0.01335 462.70956 831.53476 556.87456 -0.01057 0.00000 0.00000 0.00000 - C 1.99003 -0.14862 -0.42559 0.01041 0.00206 0.00085 -724.03303 -354.61483 745.21364 -0.02356 0.00000 0.00000 0.00000 - C 4.83672 -0.17366 -0.37572 0.01665 0.04874 0.00699 -583.33614 1165.12597 -84.80728 -0.00241 0.00000 0.00000 0.00000 - C 2.71060 1.12450 -0.28569 0.00949 -0.06638 -0.01569 -489.66937 279.78060 72.01307 0.00531 0.00000 0.00000 0.00000 - C 4.13515 1.07626 -0.23167 0.00475 0.01434 -0.01624 227.76863 171.23586 -84.93293 -0.01458 0.00000 0.00000 0.00000 - C 6.48079 0.14369 10.33952 0.05285 -0.00095 -0.00304 235.95370 184.09257 -450.89280 -0.00081 0.00000 0.00000 0.00000 - C 0.85361 0.12527 10.47802 -0.02690 0.02918 0.02565 11.87341 69.12661 534.12261 0.00772 0.00000 0.00000 0.00000 - C 7.23845 1.37835 10.48495 -0.02035 -0.01547 -0.02144 -97.84886 -479.40804 7.45659 -0.00319 0.00000 0.00000 0.00000 - C 0.14882 1.37945 10.56647 -0.01626 -0.00434 -0.00946 -60.44133 365.67231 257.88184 -0.01278 0.00000 0.00000 0.00000 - C 2.03645 2.30736 -0.46646 -0.05579 0.00691 0.00041 1032.35616 -439.30423 -259.61428 0.01962 0.00000 0.00000 0.00000 - C 4.84359 2.34266 -0.29551 0.02352 -0.04284 -0.01554 -209.79864 337.00385 233.60374 -0.00112 0.00000 0.00000 0.00000 - C 2.70602 3.50771 -0.43575 0.01960 0.05756 0.00408 -1249.21111 144.77578 -524.38484 -0.00289 0.00000 0.00000 0.00000 - C 4.15339 3.54816 -0.40541 -0.03622 -0.01631 0.01450 84.93681 362.03348 -440.13696 0.01765 0.00000 0.00000 0.00000 - C 6.48453 2.57861 10.33847 0.04795 0.02562 0.00837 971.94569 -592.42718 380.83548 0.00668 0.00000 0.00000 0.00000 - C 0.83009 2.63193 10.61190 0.01638 -0.03561 -0.00125 -435.26367 988.07943 -696.32441 0.00571 0.00000 0.00000 0.00000 - C 7.24282 3.83070 10.34811 -0.04011 -0.00481 0.00618 386.08894 -610.82209 1052.28728 -0.01565 0.00000 0.00000 0.00000 - C 0.13179 3.82943 10.48000 -0.01150 0.01003 -0.00109 -97.28413 398.24002 -797.95434 0.00988 0.00000 0.00000 0.00000 -32 -time= 624.000 (fs) Energy= -186.54581 (Hartree) Temperature= 467.699 (Given Temp.= 625.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.27148 -0.12595 -0.47059 -0.01458 -0.03071 0.00317 196.87817 931.57040 -601.09002 0.00108 0.00000 0.00000 0.00000 - C 0.56863 -0.15036 -0.54147 0.01575 0.00613 -0.00173 117.62872 -496.90077 -209.12169 0.00272 0.00000 0.00000 0.00000 - C 6.98965 1.05106 -0.53940 -0.01808 0.05913 0.00873 -244.84675 -1505.02506 -257.53137 0.00500 0.00000 0.00000 0.00000 - C -0.12192 1.10103 -0.57388 -0.00314 -0.03188 -0.00091 -180.70949 680.71236 -469.15057 0.01472 0.00000 0.00000 0.00000 - C 2.23705 0.13663 10.60420 0.04067 0.00682 -0.02045 829.26998 -578.86019 478.63175 0.00292 0.00000 0.00000 0.00000 - C 5.07969 0.15752 10.23148 0.00205 -0.01463 0.02320 -574.30345 -229.48381 630.79807 0.00466 0.00000 0.00000 0.00000 - C 3.00450 1.36463 10.54461 -0.05001 0.00703 0.00577 799.66279 -697.80232 -327.50266 -0.01237 0.00000 0.00000 0.00000 - C 4.38860 1.37448 10.33793 -0.00349 0.00496 0.00399 307.65348 169.98549 -663.57873 0.01991 0.00000 0.00000 0.00000 - C 6.27655 2.32324 -0.45285 -0.00295 -0.00865 0.00399 -323.38766 575.57080 468.39201 -0.01736 0.00000 0.00000 0.00000 - C 0.56605 2.30236 -0.61019 0.03429 0.01953 0.01182 -748.05593 -751.99713 -637.77067 -0.01941 0.00000 0.00000 0.00000 - C 6.98831 3.56255 -0.50517 -0.02471 -0.01759 -0.00928 349.98825 -750.00743 76.84146 0.00894 0.00000 0.00000 0.00000 - C -0.13916 3.53977 -0.61501 0.01949 0.00115 0.00720 -116.24620 -512.36416 1469.09536 0.00599 0.00000 0.00000 0.00000 - C 2.26360 2.60414 10.65917 0.00758 -0.00426 -0.02206 329.71398 -199.44314 1048.42184 -0.01216 0.00000 0.00000 0.00000 - C 5.08726 2.59512 10.30205 -0.00912 0.02318 0.00878 -81.09006 318.90323 -1341.08664 -0.00709 0.00000 0.00000 0.00000 - C 2.96390 3.83288 10.52381 -0.00821 0.00041 0.00985 -244.07895 336.58954 -30.54468 0.01544 0.00000 0.00000 0.00000 - C 4.36284 3.85775 10.38087 0.02132 -0.02464 -0.01451 572.47685 743.83390 486.97480 -0.00898 0.00000 0.00000 0.00000 - C 1.98341 -0.15198 -0.41831 0.01195 0.00602 -0.00205 -661.43089 -336.36186 727.98425 -0.02062 0.00000 0.00000 0.00000 - C 4.83173 -0.16035 -0.37626 0.02222 0.03549 0.00525 -499.23495 1331.45985 -53.92395 -0.00228 0.00000 0.00000 0.00000 - C 2.70623 1.12451 -0.28563 0.01704 -0.07031 -0.01445 -437.34644 1.34057 6.06825 0.00344 0.00000 0.00000 0.00000 - C 4.13755 1.07851 -0.23315 -0.00330 0.01740 -0.01519 240.80249 224.94316 -148.74236 -0.01170 0.00000 0.00000 0.00000 - C 6.48524 0.14544 10.33502 0.04445 -0.00854 -0.00087 444.86544 175.11013 -450.70657 -0.00568 0.00000 0.00000 0.00000 - C 0.85263 0.12714 10.48425 -0.02091 0.03161 0.02460 -98.09943 186.16949 623.88594 0.00371 0.00000 0.00000 0.00000 - C 7.23667 1.37305 10.48415 -0.01451 -0.01374 -0.02104 -178.09384 -529.15973 -80.15208 0.00174 0.00000 0.00000 0.00000 - C 0.14757 1.38283 10.56859 -0.01391 -0.00576 -0.00984 -125.02179 337.81618 212.18057 -0.01356 0.00000 0.00000 0.00000 - C 2.04421 2.30337 -0.46896 -0.06987 0.01027 -0.00169 776.21188 -398.91636 -250.69951 0.01951 0.00000 0.00000 0.00000 - C 4.84251 2.34419 -0.29388 0.02289 -0.03768 -0.01629 -108.04814 152.94418 163.78489 0.00050 0.00000 0.00000 0.00000 - C 2.69468 3.51147 -0.44068 0.03270 0.05307 0.00615 -1134.54358 375.43202 -493.16266 -0.00229 0.00000 0.00000 0.00000 - C 4.15274 3.55102 -0.40909 -0.03986 -0.01131 0.01526 -65.09154 285.46478 -368.73726 0.01175 0.00000 0.00000 0.00000 - C 6.49594 2.57389 10.34251 0.03194 0.02887 0.00633 1140.42942 -471.52586 404.39020 0.00605 0.00000 0.00000 0.00000 - C 0.82652 2.64009 10.60508 0.02301 -0.04348 0.00161 -356.35334 815.40947 -682.04872 0.00515 0.00000 0.00000 0.00000 - C 7.24494 3.82457 10.35859 -0.04211 0.00171 0.00227 211.83988 -613.47640 1048.27980 -0.01442 0.00000 0.00000 0.00000 - C 0.13037 3.83371 10.47220 -0.00868 0.01040 0.00207 -141.43889 428.06867 -780.17906 0.01468 0.00000 0.00000 0.00000 -32 -time= 625.000 (fs) Energy= -186.54218 (Hartree) Temperature= 423.468 (Given Temp.= 624.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.27281 -0.11814 -0.47631 -0.02054 -0.04876 0.00492 132.24492 781.78374 -572.32167 0.00185 0.00000 0.00000 0.00000 - C 0.57042 -0.15495 -0.54358 0.00845 0.01132 0.00043 178.81698 -458.83518 -210.66350 -0.00012 0.00000 0.00000 0.00000 - C 6.98652 1.03882 -0.54155 -0.01192 0.08043 0.00875 -312.17698 -1224.16944 -215.08335 0.00799 0.00000 0.00000 0.00000 - C -0.12380 1.10636 -0.57848 -0.00505 -0.04799 -0.00066 -188.74221 532.75339 -460.47503 0.01454 0.00000 0.00000 0.00000 - C 2.24679 0.13127 10.60802 0.02645 0.01324 -0.02095 973.40957 -535.82039 382.65866 0.00420 0.00000 0.00000 0.00000 - C 5.07418 0.15469 10.23857 0.01670 -0.00699 0.02027 -550.81260 -283.15565 708.91175 0.00672 0.00000 0.00000 0.00000 - C 3.01025 1.35812 10.54166 -0.05251 0.01327 0.00792 574.57798 -650.77108 -295.29649 -0.01133 0.00000 0.00000 0.00000 - C 4.39145 1.37633 10.33163 -0.00459 0.00504 0.00434 285.32001 185.76833 -629.81240 0.02161 0.00000 0.00000 0.00000 - C 6.27328 2.32850 -0.44813 -0.00030 -0.01919 0.00221 -326.91026 525.12837 472.38534 -0.01836 0.00000 0.00000 0.00000 - C 0.56017 2.29584 -0.61591 0.04286 0.02675 0.01445 -588.45183 -652.52024 -572.72781 -0.01794 0.00000 0.00000 0.00000 - C 6.99071 3.55453 -0.50480 -0.03010 -0.00639 -0.00761 239.96543 -802.05382 37.01462 0.00675 0.00000 0.00000 0.00000 - C -0.13950 3.53483 -0.60041 0.02042 0.00235 0.00234 -33.64750 -494.21582 1459.87054 0.00710 0.00000 0.00000 0.00000 - C 2.26712 2.60202 10.66848 0.00407 -0.00328 -0.02651 351.99025 -211.59007 930.89700 -0.01748 0.00000 0.00000 0.00000 - C 5.08610 2.59917 10.28935 0.00136 0.02116 0.01268 -116.13858 405.08130 -1269.94571 -0.01247 0.00000 0.00000 0.00000 - C 2.96119 3.83617 10.52391 0.00116 -0.00844 0.01108 -271.15545 329.41634 10.50617 0.01779 0.00000 0.00000 0.00000 - C 4.36929 3.86399 10.38502 0.01119 -0.03272 -0.01513 644.41703 623.73803 415.01717 -0.00677 0.00000 0.00000 0.00000 - C 1.97746 -0.15501 -0.41130 0.01377 0.00993 -0.00476 -595.27813 -302.95400 700.51017 -0.01644 0.00000 0.00000 0.00000 - C 4.82777 -0.14593 -0.37657 0.02609 0.01943 0.00349 -395.45361 1441.25176 -31.04047 -0.00210 0.00000 0.00000 0.00000 - C 2.70267 1.12166 -0.28616 0.02174 -0.06894 -0.01355 -356.32359 -285.57222 -53.02398 0.00109 0.00000 0.00000 0.00000 - C 4.13976 1.08141 -0.23522 -0.01054 0.01961 -0.01403 221.00483 290.00481 -206.77038 -0.00789 0.00000 0.00000 0.00000 - C 6.49138 0.14680 10.33059 0.03338 -0.01569 0.00120 614.55004 135.66448 -442.38296 -0.01002 0.00000 0.00000 0.00000 - C 0.85082 0.13024 10.49133 -0.01399 0.03201 0.02319 -180.84372 310.24810 707.90908 -0.00022 0.00000 0.00000 0.00000 - C 7.23435 1.36734 10.48251 -0.00765 -0.01084 -0.02026 -232.60341 -571.31806 -163.83501 0.00629 0.00000 0.00000 0.00000 - C 0.14579 1.38589 10.57025 -0.01142 -0.00694 -0.01002 -178.45998 305.43851 166.48899 -0.01345 0.00000 0.00000 0.00000 - C 2.04892 2.29991 -0.47147 -0.07782 0.01284 -0.00310 470.73308 -346.52696 -250.97945 0.01802 0.00000 0.00000 0.00000 - C 4.84239 2.34414 -0.29294 0.02021 -0.03024 -0.01684 -11.78035 -4.80733 93.05897 0.00159 0.00000 0.00000 0.00000 - C 2.68497 3.51729 -0.44523 0.04246 0.04436 0.00799 -971.26633 582.08021 -455.06249 -0.00136 0.00000 0.00000 0.00000 - C 4.15048 3.55334 -0.41206 -0.03990 -0.00554 0.01587 -225.99756 231.83244 -296.75376 0.00529 0.00000 0.00000 0.00000 - C 6.50835 2.57048 10.34671 0.01438 0.03060 0.00398 1240.77209 -341.32779 419.60994 0.00509 0.00000 0.00000 0.00000 - C 0.82399 2.64625 10.59851 0.02774 -0.04826 0.00411 -253.06883 616.57476 -657.50069 0.00424 0.00000 0.00000 0.00000 - C 7.24529 3.81866 10.36889 -0.04082 0.00816 -0.00134 34.44741 -590.37402 1030.00173 -0.01233 0.00000 0.00000 0.00000 - C 0.12864 3.83830 10.46469 -0.00545 0.00963 0.00536 -173.13871 459.24752 -751.16497 0.01812 0.00000 0.00000 0.00000 -32 -time= 626.000 (fs) Energy= -186.53833 (Hartree) Temperature= 378.171 (Given Temp.= 624.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.27326 -0.11250 -0.48169 -0.02544 -0.06247 0.00648 45.16346 563.59248 -538.25498 0.00243 0.00000 0.00000 0.00000 - C 0.57251 -0.15896 -0.54562 0.00080 0.01516 0.00242 208.99144 -401.40853 -203.75209 -0.00262 0.00000 0.00000 0.00000 - C 6.98299 1.03016 -0.54329 -0.00527 0.09590 0.00872 -353.20527 -865.80748 -174.06094 0.01049 0.00000 0.00000 0.00000 - C -0.12585 1.10960 -0.58300 -0.00654 -0.05981 -0.00039 -204.72559 323.76526 -451.92405 0.01361 0.00000 0.00000 0.00000 - C 2.25737 0.12659 10.61090 0.01086 0.01950 -0.02089 1057.72572 -468.68365 287.77962 0.00546 0.00000 0.00000 0.00000 - C 5.06949 0.15164 10.24631 0.03028 0.00147 0.01707 -469.16521 -304.77032 774.41627 0.00830 0.00000 0.00000 0.00000 - C 3.01371 1.35231 10.53910 -0.05153 0.01888 0.00931 346.10982 -580.70874 -255.72441 -0.00982 0.00000 0.00000 0.00000 - C 4.39405 1.37835 10.32567 -0.00602 0.00474 0.00495 259.62160 201.82975 -596.70402 0.02205 0.00000 0.00000 0.00000 - C 6.27008 2.33283 -0.44343 0.00179 -0.02813 0.00043 -320.14754 433.93980 469.90020 -0.01799 0.00000 0.00000 0.00000 - C 0.55618 2.29056 -0.62091 0.04851 0.03172 0.01686 -399.04569 -527.34216 -499.73495 -0.01550 0.00000 0.00000 0.00000 - C 6.99182 3.54645 -0.50475 -0.03262 0.00418 -0.00607 111.19599 -808.57536 5.04445 0.00453 0.00000 0.00000 0.00000 - C -0.13899 3.53011 -0.58607 0.01982 0.00374 -0.00225 50.59135 -472.55040 1433.82551 0.00730 0.00000 0.00000 0.00000 - C 2.27072 2.59982 10.67648 0.00011 -0.00220 -0.03030 360.03046 -219.83090 799.93547 -0.02187 0.00000 0.00000 0.00000 - C 5.08502 2.60399 10.27747 0.01122 0.01770 0.01634 -107.74158 481.64320 -1187.15869 -0.01714 0.00000 0.00000 0.00000 - C 2.95859 3.83904 10.52447 0.01082 -0.01712 0.01176 -259.76687 286.93728 55.51806 0.01938 0.00000 0.00000 0.00000 - C 4.37603 3.86874 10.38845 0.00076 -0.03949 -0.01534 674.43179 474.88156 343.12312 -0.00420 0.00000 0.00000 0.00000 - C 1.97222 -0.15756 -0.40466 0.01580 0.01368 -0.00725 -524.50918 -254.98935 663.99514 -0.01125 0.00000 0.00000 0.00000 - C 4.82498 -0.13108 -0.37673 0.02829 0.00193 0.00181 -279.24846 1485.47480 -16.02218 -0.00174 0.00000 0.00000 0.00000 - C 2.70008 1.11606 -0.28723 0.02338 -0.06214 -0.01307 -258.81799 -560.14081 -107.03627 -0.00163 0.00000 0.00000 0.00000 - C 4.14149 1.08504 -0.23781 -0.01661 0.02083 -0.01284 172.57139 363.03958 -258.98865 -0.00343 0.00000 0.00000 0.00000 - C 6.49874 0.14748 10.32633 0.02080 -0.02206 0.00319 735.89536 68.26520 -426.65459 -0.01352 0.00000 0.00000 0.00000 - C 0.84848 0.13457 10.49919 -0.00683 0.03032 0.02138 -233.53908 433.42511 785.39408 -0.00375 0.00000 0.00000 0.00000 - C 7.23176 1.36133 10.48008 -0.00038 -0.00672 -0.01919 -258.14234 -601.64113 -242.54159 0.01015 0.00000 0.00000 0.00000 - C 0.14358 1.38858 10.57147 -0.00881 -0.00790 -0.01003 -220.72439 269.64538 121.53468 -0.01251 0.00000 0.00000 0.00000 - C 2.05034 2.29705 -0.47405 -0.07973 0.01420 -0.00373 141.46203 -285.62522 -257.51371 0.01515 0.00000 0.00000 0.00000 - C 4.84310 2.34286 -0.29272 0.01567 -0.02112 -0.01717 71.05230 -128.16553 22.05445 0.00207 0.00000 0.00000 0.00000 - C 2.67722 3.52478 -0.44934 0.04881 0.03213 0.00961 -774.12133 749.06534 -411.29682 -0.00015 0.00000 0.00000 0.00000 - C 4.14665 3.55537 -0.41431 -0.03690 0.00023 0.01636 -383.40072 203.56172 -224.66462 -0.00125 0.00000 0.00000 0.00000 - C 6.52104 2.56840 10.35096 -0.00324 0.03056 0.00146 1269.25874 -208.00812 425.66434 0.00395 0.00000 0.00000 0.00000 - C 0.82266 2.65030 10.59226 0.03032 -0.04973 0.00616 -133.57554 404.43630 -624.66418 0.00306 0.00000 0.00000 0.00000 - C 7.24396 3.81324 10.37889 -0.03632 0.01436 -0.00466 -133.07811 -542.64405 999.43366 -0.00949 0.00000 0.00000 0.00000 - C 0.12673 3.84317 10.45758 -0.00184 0.00763 0.00873 -191.14654 487.38898 -710.92233 0.01995 0.00000 0.00000 0.00000 -32 -time= 627.000 (fs) Energy= -186.53529 (Hartree) Temperature= 338.771 (Given Temp.= 624.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.27266 -0.10954 -0.48669 -0.02804 -0.07021 0.00777 -59.85856 295.69886 -499.86028 0.00256 0.00000 0.00000 0.00000 - C 0.57459 -0.16227 -0.54751 -0.00668 0.01749 0.00420 207.65788 -330.53518 -189.33675 -0.00458 0.00000 0.00000 0.00000 - C 6.97932 1.02561 -0.54464 0.00024 0.10385 0.00875 -366.93486 -454.54721 -134.53489 0.01212 0.00000 0.00000 0.00000 - C -0.12812 1.11032 -0.58744 -0.00707 -0.06627 -0.00010 -226.95921 72.05130 -443.50519 0.01209 0.00000 0.00000 0.00000 - C 2.26815 0.12280 10.61286 -0.00483 0.02508 -0.02021 1078.76992 -378.57826 196.03378 0.00659 0.00000 0.00000 0.00000 - C 5.06614 0.14872 10.25458 0.04160 0.00986 0.01374 -334.98861 -292.03643 827.11943 0.00932 0.00000 0.00000 0.00000 - C 3.01498 1.34741 10.53698 -0.04737 0.02381 0.00995 127.78079 -490.67302 -212.01110 -0.00794 0.00000 0.00000 0.00000 - C 4.39634 1.38052 10.32003 -0.00755 0.00406 0.00581 229.26687 216.75377 -563.25446 0.02122 0.00000 0.00000 0.00000 - C 6.26702 2.33593 -0.43881 0.00349 -0.03514 -0.00133 -305.75003 309.33631 461.30520 -0.01626 0.00000 0.00000 0.00000 - C 0.55426 2.28670 -0.62511 0.05100 0.03369 0.01905 -191.87993 -385.98868 -419.73629 -0.01240 0.00000 0.00000 0.00000 - C 6.99158 3.53871 -0.50495 -0.03243 0.01371 -0.00468 -24.62762 -773.61871 -19.88731 0.00251 0.00000 0.00000 0.00000 - C -0.13769 3.52564 -0.57214 0.01773 0.00527 -0.00660 130.53557 -446.81791 1392.96632 0.00678 0.00000 0.00000 0.00000 - C 2.27424 2.59758 10.68307 -0.00402 -0.00110 -0.03336 352.53766 -223.96497 658.40595 -0.02513 0.00000 0.00000 0.00000 - C 5.08443 2.60942 10.26653 0.01958 0.01283 0.01967 -59.49951 543.39285 -1094.10009 -0.02085 0.00000 0.00000 0.00000 - C 2.95650 3.84115 10.52549 0.01985 -0.02493 0.01195 -209.76802 210.60097 102.38561 0.02018 0.00000 0.00000 0.00000 - C 4.38266 3.87177 10.39118 -0.00896 -0.04426 -0.01519 662.64784 302.91691 272.85798 -0.00148 0.00000 0.00000 0.00000 - C 1.96773 -0.15949 -0.39847 0.01792 0.01697 -0.00951 -448.33065 -193.40413 619.71077 -0.00541 0.00000 0.00000 0.00000 - C 4.82341 -0.11647 -0.37681 0.02888 -0.01562 0.00029 -157.40131 1460.57418 -8.26345 -0.00111 0.00000 0.00000 0.00000 - C 2.69850 1.10804 -0.28881 0.02210 -0.05046 -0.01303 -157.51424 -801.84719 -158.09529 -0.00454 0.00000 0.00000 0.00000 - C 4.14250 1.08944 -0.24087 -0.02118 0.02072 -0.01171 100.86191 440.20169 -305.76700 0.00130 0.00000 0.00000 0.00000 - C 6.50679 0.14725 10.32228 0.00760 -0.02712 0.00508 804.71430 -23.42760 -404.15778 -0.01594 0.00000 0.00000 0.00000 - C 0.84592 0.14005 10.50774 -0.00008 0.02657 0.01914 -256.29521 547.84902 855.46806 -0.00663 0.00000 0.00000 0.00000 - C 7.22923 1.35517 10.47693 0.00668 -0.00146 -0.01792 -253.97103 -615.83154 -315.63381 0.01304 0.00000 0.00000 0.00000 - C 0.14106 1.39090 10.57225 -0.00622 -0.00850 -0.00986 -251.87528 231.37608 77.84378 -0.01081 0.00000 0.00000 0.00000 - C 2.04846 2.29484 -0.47672 -0.07622 0.01417 -0.00357 -187.64762 -221.26938 -267.04230 0.01113 0.00000 0.00000 0.00000 - C 4.84444 2.34074 -0.29321 0.00963 -0.01104 -0.01726 133.54205 -211.68835 -48.60582 0.00195 0.00000 0.00000 0.00000 - C 2.67165 3.53342 -0.45297 0.05181 0.01746 0.01098 -557.43858 863.89489 -362.90283 0.00128 0.00000 0.00000 0.00000 - C 4.14139 3.55737 -0.41584 -0.03136 0.00539 0.01666 -525.80617 200.00639 -152.79815 -0.00743 0.00000 0.00000 0.00000 - C 6.53332 2.56761 10.35519 -0.01982 0.02854 -0.00112 1227.97190 -78.46966 422.25617 0.00274 0.00000 0.00000 0.00000 - C 0.82259 2.65222 10.58641 0.03076 -0.04800 0.00779 -6.63212 192.18698 -585.66104 0.00165 0.00000 0.00000 0.00000 - C 7.24117 3.80852 10.38847 -0.02901 0.02006 -0.00768 -278.65873 -471.95259 958.32318 -0.00605 0.00000 0.00000 0.00000 - C 0.12479 3.84825 10.45099 0.00192 0.00447 0.01222 -194.44939 507.81064 -659.52237 0.02007 0.00000 0.00000 0.00000 -32 -time= 628.000 (fs) Energy= -186.53378 (Hartree) Temperature= 310.704 (Given Temp.= 623.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.27092 -0.10952 -0.49127 -0.02754 -0.07093 0.00870 -173.49051 2.51888 -458.32342 0.00207 0.00000 0.00000 0.00000 - C 0.57635 -0.16479 -0.54919 -0.01353 0.01839 0.00583 176.27840 -252.48092 -168.44767 -0.00591 0.00000 0.00000 0.00000 - C 6.97573 1.02541 -0.54560 0.00345 0.10330 0.00884 -358.82272 -20.49837 -96.07008 0.01261 0.00000 0.00000 0.00000 - C -0.13064 1.10831 -0.59179 -0.00625 -0.06688 0.00019 -251.50085 -200.68468 -435.29533 0.01015 0.00000 0.00000 0.00000 - C 2.27853 0.12011 10.61396 -0.01938 0.02922 -0.01904 1038.05361 -268.52018 109.49626 0.00743 0.00000 0.00000 0.00000 - C 5.06455 0.14626 10.26326 0.04968 0.01717 0.01039 -158.16632 -245.96879 867.33733 0.00967 0.00000 0.00000 0.00000 - C 3.01430 1.34357 10.53531 -0.04061 0.02791 0.00993 -68.62676 -383.64105 -167.14431 -0.00575 0.00000 0.00000 0.00000 - C 4.39828 1.38281 10.31475 -0.00884 0.00313 0.00689 193.92173 229.18216 -528.52646 0.01923 0.00000 0.00000 0.00000 - C 6.26416 2.33752 -0.43434 0.00497 -0.03996 -0.00310 -285.53568 159.47205 446.89213 -0.01328 0.00000 0.00000 0.00000 - C 0.55447 2.28430 -0.62845 0.05008 0.03232 0.02098 20.67326 -240.53541 -333.59646 -0.00888 0.00000 0.00000 0.00000 - C 6.99001 3.53169 -0.50533 -0.02992 0.02175 -0.00339 -156.94042 -702.45033 -38.64185 0.00080 0.00000 0.00000 0.00000 - C -0.13568 3.52147 -0.55876 0.01423 0.00693 -0.01070 200.62019 -416.54169 1338.90345 0.00577 0.00000 0.00000 0.00000 - C 2.27754 2.59534 10.68816 -0.00805 -0.00007 -0.03567 329.23562 -224.10135 509.05579 -0.02711 0.00000 0.00000 0.00000 - C 5.08465 2.61528 10.25661 0.02600 0.00675 0.02258 21.83091 585.39960 -992.33294 -0.02338 0.00000 0.00000 0.00000 - C 2.95525 3.84219 10.52699 0.02737 -0.03102 0.01173 -124.39599 104.45549 149.33766 0.02018 0.00000 0.00000 0.00000 - C 4.38879 3.87293 10.39323 -0.01705 -0.04632 -0.01485 613.10896 115.81671 205.39015 0.00117 0.00000 0.00000 0.00000 - C 1.96407 -0.16070 -0.39278 0.01987 0.01945 -0.01153 -366.26057 -120.15428 568.73626 0.00067 0.00000 0.00000 0.00000 - C 4.82305 -0.10279 -0.37688 0.02778 -0.03180 -0.00099 -36.09583 1368.26892 -6.89302 -0.00012 0.00000 0.00000 0.00000 - C 2.69786 1.09811 -0.29089 0.01846 -0.03506 -0.01331 -63.98335 -992.85239 -208.36773 -0.00742 0.00000 0.00000 0.00000 - C 4.14262 1.09461 -0.24435 -0.02398 0.01908 -0.01067 12.20494 516.49322 -347.77411 0.00590 0.00000 0.00000 0.00000 - C 6.51499 0.14591 10.31853 -0.00517 -0.03046 0.00699 820.22593 -134.01290 -375.48845 -0.01712 0.00000 0.00000 0.00000 - C 0.84340 0.14651 10.51691 0.00584 0.02095 0.01646 -251.65160 646.00476 917.23473 -0.00871 0.00000 0.00000 0.00000 - C 7.22701 1.34907 10.47310 0.01294 0.00467 -0.01653 -221.67446 -609.85668 -382.86363 0.01480 0.00000 0.00000 0.00000 - C 0.13834 1.39282 10.57261 -0.00360 -0.00869 -0.00956 -272.43471 192.11397 35.96554 -0.00844 0.00000 0.00000 0.00000 - C 2.04350 2.29325 -0.47948 -0.06805 0.01295 -0.00283 -496.07598 -158.93634 -276.48353 0.00639 0.00000 0.00000 0.00000 - C 4.84614 2.33822 -0.29439 0.00254 -0.00077 -0.01712 170.37388 -252.76502 -118.32780 0.00133 0.00000 0.00000 0.00000 - C 2.66831 3.54260 -0.45608 0.05158 0.00174 0.01209 -334.47976 918.62010 -310.88082 0.00278 0.00000 0.00000 0.00000 - C 4.13495 3.55956 -0.41665 -0.02383 0.00951 0.01678 -643.97863 218.18578 -81.62282 -0.01285 0.00000 0.00000 0.00000 - C 6.54455 2.56801 10.35928 -0.03444 0.02465 -0.00363 1122.98152 39.90522 409.47377 0.00156 0.00000 0.00000 0.00000 - C 0.82378 2.65214 10.58098 0.02918 -0.04342 0.00894 119.43537 -8.04896 -542.36892 0.00011 0.00000 0.00000 0.00000 - C 7.23725 3.80471 10.39755 -0.01943 0.02501 -0.01035 -392.01483 -380.65846 908.29751 -0.00216 0.00000 0.00000 0.00000 - C 0.12296 3.85342 10.44502 0.00575 0.00050 0.01572 -182.81537 516.27095 -596.67124 0.01852 0.00000 0.00000 0.00000 -32 -time= 629.000 (fs) Energy= -186.53401 (Hartree) Temperature= 296.479 (Given Temp.= 623.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26809 -0.11240 -0.49542 -0.02386 -0.06479 0.00932 -283.55694 -288.38391 -415.06125 0.00096 0.00000 0.00000 0.00000 - C 0.57753 -0.16652 -0.55061 -0.01924 0.01785 0.00728 117.89027 -172.89263 -141.74232 -0.00652 0.00000 0.00000 0.00000 - C 6.97235 1.02944 -0.54618 0.00411 0.09432 0.00894 -338.76382 403.43039 -58.20729 0.01191 0.00000 0.00000 0.00000 - C -0.13337 1.10360 -0.59606 -0.00418 -0.06174 0.00055 -272.99998 -471.62041 -427.32253 0.00793 0.00000 0.00000 0.00000 - C 2.28795 0.11867 10.61425 -0.03180 0.03121 -0.01746 941.48715 -144.27899 29.65921 0.00781 0.00000 0.00000 0.00000 - C 5.06504 0.14454 10.27221 0.05393 0.02245 0.00716 48.12558 -171.52297 895.67314 0.00928 0.00000 0.00000 0.00000 - C 3.01196 1.34094 10.53407 -0.03196 0.03096 0.00928 -234.01971 -262.89338 -123.64182 -0.00329 0.00000 0.00000 0.00000 - C 4.39983 1.38519 10.30983 -0.00961 0.00197 0.00810 154.49027 238.22089 -491.53149 0.01628 0.00000 0.00000 0.00000 - C 6.26156 2.33745 -0.43008 0.00623 -0.04225 -0.00475 -260.45600 -7.02588 426.85630 -0.00928 0.00000 0.00000 0.00000 - C 0.55672 2.28326 -0.63087 0.04568 0.02787 0.02256 225.66731 -104.05324 -242.05482 -0.00517 0.00000 0.00000 0.00000 - C 6.98724 3.52567 -0.50585 -0.02556 0.02797 -0.00214 -277.05237 -601.66519 -51.86977 -0.00058 0.00000 0.00000 0.00000 - C -0.13312 3.51766 -0.54603 0.00960 0.00866 -0.01451 255.66285 -381.25923 1272.99979 0.00443 0.00000 0.00000 0.00000 - C 2.28044 2.59314 10.69170 -0.01166 0.00093 -0.03722 290.79434 -220.67865 354.42070 -0.02774 0.00000 0.00000 0.00000 - C 5.08593 2.62131 10.24778 0.03021 -0.00024 0.02507 128.08950 603.44456 -883.35428 -0.02462 0.00000 0.00000 0.00000 - C 2.95515 3.84195 10.52894 0.03271 -0.03465 0.01120 -10.12141 -24.48302 195.01961 0.01936 0.00000 0.00000 0.00000 - C 4.39412 3.87217 10.39464 -0.02288 -0.04514 -0.01437 533.08036 -76.01741 141.12357 0.00363 0.00000 0.00000 0.00000 - C 1.96128 -0.16108 -0.38766 0.02143 0.02068 -0.01333 -278.75290 -38.42879 512.13025 0.00652 0.00000 0.00000 0.00000 - C 4.82383 -0.09064 -0.37699 0.02492 -0.04548 -0.00192 78.40300 1215.30456 -10.82078 0.00117 0.00000 0.00000 0.00000 - C 2.69799 1.08691 -0.29349 0.01319 -0.01731 -0.01374 12.76533 -1120.25698 -259.47632 -0.01003 0.00000 0.00000 0.00000 - C 4.14176 1.10047 -0.24821 -0.02488 0.01568 -0.00991 -86.32413 586.21466 -385.77826 0.00995 0.00000 0.00000 0.00000 - C 6.52285 0.14334 10.31512 -0.01674 -0.03151 0.00883 785.47770 -256.68793 -340.62221 -0.01705 0.00000 0.00000 0.00000 - C 0.84117 0.15372 10.52661 0.01072 0.01375 0.01336 -223.57067 721.24728 969.63749 -0.00993 0.00000 0.00000 0.00000 - C 7.22536 1.34326 10.46866 0.01782 0.01122 -0.01515 -164.95777 -580.64209 -444.28783 0.01536 0.00000 0.00000 0.00000 - C 0.13551 1.39435 10.57257 -0.00105 -0.00838 -0.00913 -282.70164 153.32809 -3.80097 -0.00550 0.00000 0.00000 0.00000 - C 2.03583 2.29221 -0.48232 -0.05613 0.01094 -0.00159 -766.94944 -103.20723 -283.51341 0.00145 0.00000 0.00000 0.00000 - C 4.84792 2.33570 -0.29626 -0.00506 0.00897 -0.01675 177.96301 -251.74381 -186.53646 0.00033 0.00000 0.00000 0.00000 - C 2.66713 3.55171 -0.45864 0.04833 -0.01360 0.01298 -117.47203 910.61138 -256.16309 0.00411 0.00000 0.00000 0.00000 - C 4.12764 3.56209 -0.41677 -0.01481 0.01235 0.01666 -731.08144 253.57689 -11.43289 -0.01719 0.00000 0.00000 0.00000 - C 6.55418 2.56942 10.36316 -0.04636 0.01914 -0.00601 963.24085 140.33057 387.85726 0.00045 0.00000 0.00000 0.00000 - C 0.82616 2.65028 10.57601 0.02588 -0.03664 0.00972 237.12484 -185.95542 -496.72331 -0.00152 0.00000 0.00000 0.00000 - C 7.23260 3.80199 10.40606 -0.00845 0.02877 -0.01272 -465.23722 -271.81375 850.90555 0.00197 0.00000 0.00000 0.00000 - C 0.12139 3.85851 10.43980 0.00946 -0.00391 0.01920 -156.24488 509.80166 -522.34178 0.01551 0.00000 0.00000 0.00000 -32 -time= 630.000 (fs) Energy= -186.53559 (Hartree) Temperature= 294.970 (Given Temp.= 623.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.26431 -0.11791 -0.49914 -0.01755 -0.05295 0.00973 -377.72856 -550.58747 -371.16826 -0.00057 0.00000 0.00000 0.00000 - C 0.57790 -0.16750 -0.55171 -0.02328 0.01596 0.00860 37.30750 -97.28777 -109.88948 -0.00642 0.00000 0.00000 0.00000 - C 6.96917 1.03730 -0.54639 0.00282 0.07802 0.00895 -317.34642 785.37984 -20.66146 0.01020 0.00000 0.00000 0.00000 - C -0.13623 1.09641 -0.60026 -0.00123 -0.05164 0.00101 -286.50980 -718.86211 -419.26541 0.00557 0.00000 0.00000 0.00000 - C 2.29593 0.11853 10.61383 -0.04136 0.03068 -0.01560 798.24893 -14.16462 -42.37508 0.00758 0.00000 0.00000 0.00000 - C 5.06772 0.14377 10.28134 0.05400 0.02513 0.00410 268.97738 -77.01808 913.12886 0.00812 0.00000 0.00000 0.00000 - C 3.00834 1.33962 10.53323 -0.02219 0.03283 0.00814 -362.13999 -132.22748 -83.78774 -0.00061 0.00000 0.00000 0.00000 - C 4.40096 1.38763 10.30532 -0.00961 0.00063 0.00942 112.94476 243.11143 -451.60953 0.01260 0.00000 0.00000 0.00000 - C 6.25925 2.33565 -0.42606 0.00718 -0.04160 -0.00628 -231.38657 -180.46751 401.67682 -0.00459 0.00000 0.00000 0.00000 - C 0.56082 2.28337 -0.63233 0.03796 0.02100 0.02373 410.21998 11.80407 -146.07704 -0.00140 0.00000 0.00000 0.00000 - C 6.98345 3.52088 -0.50645 -0.01997 0.03200 -0.00089 -378.29583 -478.73681 -59.89213 -0.00175 0.00000 0.00000 0.00000 - C -0.13021 3.51425 -0.53406 0.00424 0.01034 -0.01803 291.67626 -340.59666 1196.38007 0.00282 0.00000 0.00000 0.00000 - C 2.28283 2.59100 10.69367 -0.01464 0.00188 -0.03803 239.01269 -213.88534 196.88281 -0.02698 0.00000 0.00000 0.00000 - C 5.08843 2.62725 10.24009 0.03215 -0.00780 0.02710 250.43458 594.36943 -768.47235 -0.02450 0.00000 0.00000 0.00000 - C 2.95639 3.84029 10.53132 0.03536 -0.03523 0.01039 124.33653 -166.46325 238.46160 0.01777 0.00000 0.00000 0.00000 - C 4.39844 3.86956 10.39545 -0.02605 -0.04053 -0.01376 431.97042 -260.38534 80.29026 0.00578 0.00000 0.00000 0.00000 - C 1.95941 -0.16061 -0.38315 0.02235 0.02032 -0.01497 -187.00594 47.00601 450.57840 0.01167 0.00000 0.00000 0.00000 - C 4.82563 -0.08052 -0.37717 0.02022 -0.05582 -0.00250 179.70973 1012.21474 -18.51018 0.00263 0.00000 0.00000 0.00000 - C 2.69866 1.07514 -0.29661 0.00709 0.00123 -0.01421 66.76390 -1176.33485 -312.36892 -0.01208 0.00000 0.00000 0.00000 - C 4.13988 1.10690 -0.25242 -0.02374 0.01055 -0.00935 -187.33501 642.75198 -421.24235 0.01313 0.00000 0.00000 0.00000 - C 6.52991 0.13952 10.31213 -0.02640 -0.02986 0.01064 706.21210 -382.65990 -299.73895 -0.01579 0.00000 0.00000 0.00000 - C 0.83940 0.16140 10.53673 0.01450 0.00540 0.00992 -176.55354 768.01637 1011.55939 -0.01030 0.00000 0.00000 0.00000 - C 7.22446 1.33799 10.46365 0.02096 0.01761 -0.01378 -89.57609 -526.78706 -500.48362 0.01473 0.00000 0.00000 0.00000 - C 0.13268 1.39552 10.57216 0.00146 -0.00758 -0.00861 -283.20805 116.84041 -41.18076 -0.00214 0.00000 0.00000 0.00000 - C 2.02596 2.29165 -0.48518 -0.04116 0.00859 -0.00003 -987.17229 -56.88577 -286.15525 -0.00315 0.00000 0.00000 0.00000 - C 4.84947 2.33358 -0.29879 -0.01262 0.01746 -0.01616 154.80944 -211.54314 -252.76717 -0.00092 0.00000 0.00000 0.00000 - C 2.66796 3.56013 -0.46064 0.04215 -0.02724 0.01365 82.58398 842.54765 -199.36733 0.00507 0.00000 0.00000 0.00000 - C 4.11982 3.56510 -0.41619 -0.00469 0.01377 0.01629 -782.10634 300.89128 57.21001 -0.02022 0.00000 0.00000 0.00000 - C 6.56178 2.57159 10.36674 -0.05512 0.01255 -0.00813 759.94140 217.05370 358.04054 -0.00057 0.00000 0.00000 0.00000 - C 0.82956 2.64694 10.57151 0.02116 -0.02824 0.01013 340.22102 -333.95021 -450.08474 -0.00317 0.00000 0.00000 0.00000 - C 7.22766 3.80049 10.41394 0.00306 0.03092 -0.01475 -493.69731 -150.02340 787.32283 0.00614 0.00000 0.00000 0.00000 - C 0.12024 3.86338 10.43543 0.01289 -0.00840 0.02257 -115.30885 486.87986 -436.43383 0.01134 0.00000 0.00000 0.00000 -32 -time= 631.000 (fs) Energy= -186.53776 (Hartree) Temperature= 301.867 (Given Temp.= 622.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25985 -0.12553 -0.50241 -0.00975 -0.03729 0.00999 -446.01496 -762.69338 -327.23574 -0.00223 0.00000 0.00000 0.00000 - C 0.57731 -0.16780 -0.55244 -0.02528 0.01288 0.00983 -58.80529 -30.61559 -73.29618 -0.00564 0.00000 0.00000 0.00000 - C 6.96615 1.04828 -0.54622 0.00076 0.05627 0.00874 -302.44682 1098.20391 16.45061 0.00784 0.00000 0.00000 0.00000 - C -0.13912 1.08717 -0.60436 0.00190 -0.03770 0.00159 -288.59284 -923.83682 -410.70266 0.00315 0.00000 0.00000 0.00000 - C 2.30213 0.11965 10.61277 -0.04761 0.02752 -0.01357 619.90249 112.17223 -106.01086 0.00664 0.00000 0.00000 0.00000 - C 5.07261 0.14404 10.29055 0.04996 0.02496 0.00126 488.32969 27.13079 920.67127 0.00630 0.00000 0.00000 0.00000 - C 3.00384 1.33966 10.53274 -0.01199 0.03326 0.00663 -449.66385 4.17202 -49.36220 0.00221 0.00000 0.00000 0.00000 - C 4.40168 1.39006 10.30124 -0.00870 -0.00082 0.01075 72.25106 243.21676 -408.11756 0.00843 0.00000 0.00000 0.00000 - C 6.25725 2.33215 -0.42234 0.00754 -0.03767 -0.00767 -199.47065 -349.71647 371.78270 0.00039 0.00000 0.00000 0.00000 - C 0.56645 2.28436 -0.63280 0.02723 0.01276 0.02433 562.12110 98.05838 -46.88503 0.00229 0.00000 0.00000 0.00000 - C 6.97889 3.51746 -0.50708 -0.01358 0.03366 0.00038 -456.50860 -342.16889 -62.83891 -0.00285 0.00000 0.00000 0.00000 - C -0.12715 3.51131 -0.52296 -0.00150 0.01186 -0.02118 306.12044 -294.56191 1109.96087 0.00097 0.00000 0.00000 0.00000 - C 2.28460 2.58896 10.69406 -0.01677 0.00291 -0.03813 176.33820 -203.93890 38.53987 -0.02487 0.00000 0.00000 0.00000 - C 5.09223 2.63282 10.23360 0.03185 -0.01549 0.02861 380.09754 556.15370 -648.98976 -0.02306 0.00000 0.00000 0.00000 - C 2.95908 3.83719 10.53411 0.03516 -0.03256 0.00936 268.50953 -309.65444 278.85023 0.01548 0.00000 0.00000 0.00000 - C 4.40164 3.86532 10.39567 -0.02646 -0.03287 -0.01303 320.36585 -424.38977 22.96299 0.00755 0.00000 0.00000 0.00000 - C 1.95848 -0.15931 -0.37931 0.02246 0.01815 -0.01650 -93.14763 130.09242 384.42873 0.01574 0.00000 0.00000 0.00000 - C 4.82824 -0.07279 -0.37746 0.01375 -0.06230 -0.00269 261.01221 772.16104 -28.51480 0.00405 0.00000 0.00000 0.00000 - C 2.69961 1.06355 -0.30028 0.00087 0.01925 -0.01457 95.24179 -1159.13958 -367.50425 -0.01334 0.00000 0.00000 0.00000 - C 4.13705 1.11369 -0.25697 -0.02071 0.00395 -0.00907 -283.05949 679.52432 -455.25505 0.01520 0.00000 0.00000 0.00000 - C 6.53581 0.13450 10.30960 -0.03363 -0.02524 0.01240 590.35290 -501.53085 -252.79487 -0.01343 0.00000 0.00000 0.00000 - C 0.83825 0.16923 10.54715 0.01715 -0.00361 0.00628 -115.08483 782.29152 1042.03780 -0.00993 0.00000 0.00000 0.00000 - C 7.22444 1.33351 10.45813 0.02207 0.02321 -0.01252 -2.44345 -448.92161 -551.90058 0.01302 0.00000 0.00000 0.00000 - C 0.12994 1.39637 10.57140 0.00392 -0.00633 -0.00805 -274.25383 84.47949 -76.06576 0.00149 0.00000 0.00000 0.00000 - C 2.01449 2.29144 -0.48801 -0.02391 0.00634 0.00173 -1146.28520 -20.95490 -283.22769 -0.00698 0.00000 0.00000 0.00000 - C 4.85048 2.33221 -0.30195 -0.01953 0.02420 -0.01533 101.30721 -137.54777 -316.52763 -0.00228 0.00000 0.00000 0.00000 - C 2.67051 3.56735 -0.46205 0.03340 -0.03820 0.01416 255.10324 721.80760 -141.08007 0.00548 0.00000 0.00000 0.00000 - C 4.11188 3.56864 -0.41496 0.00603 0.01382 0.01564 -793.33072 354.42586 123.71003 -0.02181 0.00000 0.00000 0.00000 - C 6.56703 2.57425 10.36995 -0.06034 0.00564 -0.00999 525.37949 266.43405 320.97973 -0.00152 0.00000 0.00000 0.00000 - C 0.83380 2.64247 10.56748 0.01539 -0.01902 0.01026 423.76775 -446.67433 -403.68155 -0.00481 0.00000 0.00000 0.00000 - C 7.22290 3.80028 10.42112 0.01424 0.03099 -0.01636 -476.01934 -21.30286 718.61731 0.01009 0.00000 0.00000 0.00000 - C 0.11963 3.86786 10.43204 0.01594 -0.01255 0.02570 -61.07297 447.32401 -339.00101 0.00641 0.00000 0.00000 0.00000 -32 -time= 632.000 (fs) Energy= -186.53956 (Hartree) Temperature= 311.174 (Given Temp.= 622.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25502 -0.13464 -0.50524 -0.00162 -0.01982 0.01018 -482.91545 -910.76954 -283.58621 -0.00371 0.00000 0.00000 0.00000 - C 0.57569 -0.16758 -0.55276 -0.02503 0.00873 0.01096 -162.51561 22.65337 -32.15330 -0.00429 0.00000 0.00000 0.00000 - C 6.96318 1.06150 -0.54570 -0.00082 0.03107 0.00818 -297.08629 1322.01965 52.47099 0.00525 0.00000 0.00000 0.00000 - C -0.14190 1.07645 -0.60837 0.00453 -0.02119 0.00237 -278.66856 -1072.40734 -401.05276 0.00075 0.00000 0.00000 0.00000 - C 2.30632 0.12190 10.61116 -0.05036 0.02214 -0.01141 419.28287 224.73427 -160.99802 0.00500 0.00000 0.00000 0.00000 - C 5.07951 0.14534 10.29974 0.04216 0.02220 -0.00139 690.60690 129.76760 919.31230 0.00397 0.00000 0.00000 0.00000 - C 2.99888 1.34107 10.53252 -0.00207 0.03209 0.00485 -495.77306 141.17075 -21.57778 0.00504 0.00000 0.00000 0.00000 - C 4.40204 1.39244 10.29763 -0.00684 -0.00237 0.01209 35.92459 238.07206 -360.72668 0.00397 0.00000 0.00000 0.00000 - C 6.25558 2.32713 -0.41897 0.00697 -0.03027 -0.00883 -166.93079 -502.34996 337.60815 0.00528 0.00000 0.00000 0.00000 - C 0.57315 2.28585 -0.63226 0.01399 0.00417 0.02436 670.24631 149.90769 53.82263 0.00578 0.00000 0.00000 0.00000 - C 6.97380 3.51545 -0.50769 -0.00689 0.03281 0.00167 -509.12873 -201.02632 -60.68675 -0.00399 0.00000 0.00000 0.00000 - C -0.12417 3.50887 -0.51281 -0.00730 0.01308 -0.02393 297.71359 -243.56681 1014.77058 -0.00113 0.00000 0.00000 0.00000 - C 2.28566 2.58705 10.69287 -0.01789 0.00405 -0.03755 105.98222 -190.45031 -118.67230 -0.02154 0.00000 0.00000 0.00000 - C 5.09732 2.63770 10.22834 0.02936 -0.02279 0.02965 508.55079 488.29255 -526.26989 -0.02037 0.00000 0.00000 0.00000 - C 2.96319 3.83277 10.53726 0.03217 -0.02690 0.00815 411.42189 -441.54312 315.49390 0.01262 0.00000 0.00000 0.00000 - C 4.40373 3.85975 10.39537 -0.02426 -0.02280 -0.01215 209.04673 -556.71772 -30.75454 0.00887 0.00000 0.00000 0.00000 - C 1.95848 -0.15727 -0.37617 0.02161 0.01416 -0.01794 0.05829 203.90210 313.80556 0.01847 0.00000 0.00000 0.00000 - C 4.83140 -0.06770 -0.37785 0.00589 -0.06486 -0.00255 315.77608 509.89354 -39.24817 0.00523 0.00000 0.00000 0.00000 - C 2.70059 1.05284 -0.30453 -0.00491 0.03566 -0.01473 98.14160 -1071.41712 -424.71163 -0.01363 0.00000 0.00000 0.00000 - C 4.13339 1.12060 -0.26186 -0.01601 -0.00365 -0.00896 -366.31171 690.88303 -489.17280 0.01606 0.00000 0.00000 0.00000 - C 6.54029 0.12848 10.30760 -0.03797 -0.01776 0.01405 447.55817 -601.87017 -199.73195 -0.01014 0.00000 0.00000 0.00000 - C 0.83781 0.17684 10.55775 0.01872 -0.01274 0.00253 -43.57611 761.74294 1060.47901 -0.00895 0.00000 0.00000 0.00000 - C 7.22532 1.33000 10.45214 0.02109 0.02750 -0.01134 88.49519 -350.03885 -599.33867 0.01038 0.00000 0.00000 0.00000 - C 0.12738 1.39694 10.57031 0.00633 -0.00476 -0.00748 -256.10961 57.77618 -108.55306 0.00521 0.00000 0.00000 0.00000 - C 2.00213 2.29149 -0.49075 -0.00495 0.00442 0.00359 -1236.41386 5.32767 -273.91485 -0.00975 0.00000 0.00000 0.00000 - C 4.85068 2.33184 -0.30572 -0.02522 0.02883 -0.01424 20.15281 -36.83529 -377.24754 -0.00368 0.00000 0.00000 0.00000 - C 2.67442 3.57294 -0.46286 0.02258 -0.04580 0.01449 390.87154 559.18979 -81.57919 0.00526 0.00000 0.00000 0.00000 - C 4.10426 3.57273 -0.41308 0.01688 0.01259 0.01476 -762.70333 408.79502 187.38668 -0.02192 0.00000 0.00000 0.00000 - C 6.56976 2.57713 10.37272 -0.06173 -0.00081 -0.01155 273.01918 287.74744 277.60029 -0.00237 0.00000 0.00000 0.00000 - C 0.83864 2.63725 10.56389 0.00887 -0.00956 0.01013 484.11836 -521.77971 -358.36236 -0.00638 0.00000 0.00000 0.00000 - C 7.21876 3.80134 10.42758 0.02424 0.02866 -0.01762 -413.88716 106.50801 646.12039 0.01356 0.00000 0.00000 0.00000 - C 0.11968 3.87178 10.42974 0.01842 -0.01618 0.02846 5.05316 392.38860 -230.53204 0.00113 0.00000 0.00000 0.00000 -32 -time= 633.000 (fs) Energy= -186.54016 (Hartree) Temperature= 316.876 (Given Temp.= 622.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.25015 -0.14453 -0.50765 0.00585 -0.00230 0.01031 -487.51883 -988.62875 -240.23201 -0.00482 0.00000 0.00000 0.00000 - C 0.57304 -0.16699 -0.55263 -0.02244 0.00379 0.01198 -265.06182 58.60524 13.36330 -0.00244 0.00000 0.00000 0.00000 - C 6.96019 1.07594 -0.54484 -0.00103 0.00443 0.00723 -299.17618 1444.55833 86.13967 0.00283 0.00000 0.00000 0.00000 - C -0.14449 1.06489 -0.61227 0.00610 -0.00346 0.00332 -258.78402 -1155.20964 -389.39376 -0.00157 0.00000 0.00000 0.00000 - C 2.30842 0.12505 10.60909 -0.04980 0.01530 -0.00916 209.71906 315.14570 -207.23480 0.00275 0.00000 0.00000 0.00000 - C 5.08813 0.14755 10.30884 0.03112 0.01743 -0.00389 861.58097 220.80605 909.78328 0.00137 0.00000 0.00000 0.00000 - C 2.99386 1.34380 10.53251 0.00700 0.02916 0.00293 -502.18861 272.95407 -1.32598 0.00771 0.00000 0.00000 0.00000 - C 4.40211 1.39471 10.29454 -0.00412 -0.00395 0.01339 7.55291 227.27000 -309.12701 -0.00057 0.00000 0.00000 0.00000 - C 6.25421 2.32088 -0.41597 0.00515 -0.01959 -0.00976 -137.43690 -625.05614 299.87990 0.00974 0.00000 0.00000 0.00000 - C 0.58040 2.28752 -0.63071 -0.00111 -0.00376 0.02378 725.07809 166.47465 154.24613 0.00891 0.00000 0.00000 0.00000 - C 6.96844 3.51480 -0.50822 -0.00020 0.02957 0.00298 -535.37927 -64.78083 -53.36366 -0.00520 0.00000 0.00000 0.00000 - C -0.12151 3.50699 -0.50370 -0.01275 0.01386 -0.02617 266.33764 -188.54885 911.84711 -0.00348 0.00000 0.00000 0.00000 - C 2.28597 2.58533 10.69014 -0.01795 0.00536 -0.03637 31.71144 -172.91640 -272.93131 -0.01717 0.00000 0.00000 0.00000 - C 5.10359 2.64162 10.22432 0.02468 -0.02920 0.03022 627.50623 392.19842 -401.52388 -0.01659 0.00000 0.00000 0.00000 - C 2.96862 3.82727 10.54074 0.02667 -0.01884 0.00673 542.39493 -550.63133 347.93575 0.00935 0.00000 0.00000 0.00000 - C 4.40482 3.85327 10.39456 -0.01978 -0.01144 -0.01107 108.05558 -648.37362 -80.60937 0.00966 0.00000 0.00000 0.00000 - C 1.95937 -0.15466 -0.37378 0.01978 0.00862 -0.01930 89.22978 261.44724 238.58010 0.01974 0.00000 0.00000 0.00000 - C 4.83478 -0.06529 -0.37834 -0.00287 -0.06373 -0.00217 338.72967 240.11047 -49.42908 0.00604 0.00000 0.00000 0.00000 - C 2.70137 1.04364 -0.30937 -0.00986 0.04972 -0.01467 77.45936 -919.66464 -483.49811 -0.01293 0.00000 0.00000 0.00000 - C 4.12908 1.12733 -0.26710 -0.01012 -0.01159 -0.00900 -430.77205 672.89049 -523.86882 0.01574 0.00000 0.00000 0.00000 - C 6.54318 0.12176 10.30619 -0.03918 -0.00777 0.01550 288.99684 -672.55197 -140.77396 -0.00611 0.00000 0.00000 0.00000 - C 0.83815 0.18390 10.56842 0.01926 -0.02142 -0.00125 33.83011 705.92249 1066.50638 -0.00751 0.00000 0.00000 0.00000 - C 7.22707 1.32765 10.44570 0.01814 0.03016 -0.01025 175.12639 -235.08433 -643.41447 0.00702 0.00000 0.00000 0.00000 - C 0.12509 1.39732 10.56892 0.00868 -0.00306 -0.00692 -228.90156 37.88549 -138.80909 0.00881 0.00000 0.00000 0.00000 - C 1.98962 2.29173 -0.49333 0.01490 0.00296 0.00551 -1251.52419 23.55991 -257.79099 -0.01129 0.00000 0.00000 0.00000 - C 4.84984 2.33266 -0.31007 -0.02932 0.03108 -0.01302 -83.98463 82.28655 -434.21159 -0.00506 0.00000 0.00000 0.00000 - C 2.67924 3.57662 -0.46307 0.01034 -0.04982 0.01471 482.37112 367.86823 -21.29027 0.00439 0.00000 0.00000 0.00000 - C 4.09736 3.57732 -0.41061 0.02725 0.01023 0.01363 -689.76892 458.99929 247.63415 -0.02062 0.00000 0.00000 0.00000 - C 6.56994 2.57996 10.37501 -0.05915 -0.00614 -0.01271 17.19078 283.17053 228.92423 -0.00313 0.00000 0.00000 0.00000 - C 0.84382 2.63166 10.56075 0.00201 -0.00042 0.00980 518.66193 -558.97359 -314.87411 -0.00781 0.00000 0.00000 0.00000 - C 7.21564 3.80359 10.43329 0.03245 0.02388 -0.01850 -312.08085 224.28966 570.82743 0.01628 0.00000 0.00000 0.00000 - C 0.12049 3.87502 10.42862 0.02025 -0.01903 0.03077 81.04499 323.97727 -111.96515 -0.00408 0.00000 0.00000 0.00000 -32 -time= 634.000 (fs) Energy= -186.53911 (Hartree) Temperature= 314.712 (Given Temp.= 621.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.24552 -0.15450 -0.50962 0.01199 0.01398 0.01043 -462.67411 -996.79244 -197.10897 -0.00549 0.00000 0.00000 0.00000 - C 0.56946 -0.16625 -0.55200 -0.01775 -0.00160 0.01282 -357.41047 74.19690 63.02425 -0.00024 0.00000 0.00000 0.00000 - C 6.95716 1.09055 -0.54368 0.00056 -0.02200 0.00590 -303.03899 1460.90446 116.09402 0.00086 0.00000 0.00000 0.00000 - C -0.14682 1.05321 -0.61602 0.00645 0.01429 0.00443 -233.21864 -1167.93366 -374.96809 -0.00373 0.00000 0.00000 0.00000 - C 2.30846 0.12883 10.60664 -0.04612 0.00788 -0.00683 3.69423 377.93146 -244.63221 0.00008 0.00000 0.00000 0.00000 - C 5.09802 0.15048 10.31777 0.01761 0.01144 -0.00615 989.00918 292.51241 892.64815 -0.00121 0.00000 0.00000 0.00000 - C 2.98913 1.34773 10.53262 0.01475 0.02449 0.00092 -472.56890 393.05327 10.95650 0.01001 0.00000 0.00000 0.00000 - C 4.40202 1.39682 10.29201 -0.00077 -0.00555 0.01462 -9.47027 210.62974 -253.21495 -0.00500 0.00000 0.00000 0.00000 - C 6.25305 2.31383 -0.41337 0.00194 -0.00614 -0.01038 -115.96465 -705.14127 259.32297 0.01354 0.00000 0.00000 0.00000 - C 0.58759 2.28903 -0.62819 -0.01719 -0.01040 0.02266 719.50064 150.69563 252.47587 0.01154 0.00000 0.00000 0.00000 - C 6.96309 3.51538 -0.50863 0.00623 0.02426 0.00425 -535.48271 57.46067 -40.78114 -0.00644 0.00000 0.00000 0.00000 - C -0.11937 3.50568 -0.49567 -0.01764 0.01406 -0.02795 213.30018 -131.02294 802.66572 -0.00602 0.00000 0.00000 0.00000 - C 2.28555 2.58382 10.68591 -0.01684 0.00686 -0.03457 -42.49988 -150.55252 -422.62656 -0.01199 0.00000 0.00000 0.00000 - C 5.11088 2.64433 10.22157 0.01784 -0.03424 0.03033 728.61995 271.00100 -275.93535 -0.01190 0.00000 0.00000 0.00000 - C 2.97514 3.82099 10.54450 0.01915 -0.00923 0.00512 651.87074 -627.72508 375.45972 0.00586 0.00000 0.00000 0.00000 - C 4.40508 3.84632 10.39330 -0.01351 0.00003 -0.00979 26.17508 -694.76585 -126.06385 0.00985 0.00000 0.00000 0.00000 - C 1.96108 -0.15169 -0.37220 0.01696 0.00196 -0.02052 170.82859 296.69718 158.68251 0.01958 0.00000 0.00000 0.00000 - C 4.83805 -0.06553 -0.37892 -0.01174 -0.05930 -0.00163 326.41598 -23.53342 -58.16097 0.00644 0.00000 0.00000 0.00000 - C 2.70173 1.03651 -0.31480 -0.01369 0.06081 -0.01439 36.63681 -712.98932 -543.24944 -0.01132 0.00000 0.00000 0.00000 - C 4.12436 1.13357 -0.27270 -0.00362 -0.01914 -0.00911 -472.00765 624.08791 -560.17525 0.01440 0.00000 0.00000 0.00000 - C 6.54445 0.11472 10.30543 -0.03721 0.00396 0.01670 126.74246 -703.73173 -76.37042 -0.00152 0.00000 0.00000 0.00000 - C 0.83929 0.19007 10.57902 0.01870 -0.02905 -0.00491 113.35904 616.47143 1060.07719 -0.00576 0.00000 0.00000 0.00000 - C 7.22957 1.32655 10.43886 0.01357 0.03114 -0.00913 249.85710 -110.15155 -684.71533 0.00318 0.00000 0.00000 0.00000 - C 0.12316 1.39757 10.56725 0.01101 -0.00145 -0.00637 -192.70158 25.18264 -167.04119 0.01204 0.00000 0.00000 0.00000 - C 1.97773 2.29208 -0.49567 0.03461 0.00189 0.00729 -1188.26236 35.73910 -234.50243 -0.01159 0.00000 0.00000 0.00000 - C 4.84779 2.33477 -0.31494 -0.03145 0.03089 -0.01162 -205.01852 210.58021 -487.21889 -0.00640 0.00000 0.00000 0.00000 - C 2.68448 3.57824 -0.46268 -0.00234 -0.05032 0.01476 524.44374 161.53352 39.69844 0.00296 0.00000 0.00000 0.00000 - C 4.09160 3.58233 -0.40757 0.03641 0.00680 0.01229 -576.22139 500.65155 303.80293 -0.01809 0.00000 0.00000 0.00000 - C 6.56766 2.58253 10.37678 -0.05260 -0.00989 -0.01345 -227.20787 257.43229 176.30585 -0.00370 0.00000 0.00000 0.00000 - C 0.84909 2.62606 10.55801 -0.00491 0.00794 0.00931 526.26996 -559.97628 -273.76012 -0.00903 0.00000 0.00000 0.00000 - C 7.21386 3.80681 10.43823 0.03833 0.01686 -0.01905 -177.59283 322.65625 493.81300 0.01799 0.00000 0.00000 0.00000 - C 0.12214 3.87747 10.42877 0.02129 -0.02113 0.03253 164.61716 244.89841 15.49805 -0.00888 0.00000 0.00000 0.00000 -32 -time= 635.000 (fs) Energy= -186.53653 (Hartree) Temperature= 303.448 (Given Temp.= 621.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.24138 -0.16390 -0.51116 0.01646 0.02822 0.01055 -413.79317 -940.54814 -154.09210 -0.00579 0.00000 0.00000 0.00000 - C 0.56515 -0.16557 -0.55084 -0.01138 -0.00701 0.01347 -431.43723 67.69007 116.37540 0.00218 0.00000 0.00000 0.00000 - C 6.95414 1.10427 -0.54227 0.00368 -0.04671 0.00427 -301.20269 1372.22113 140.89489 -0.00050 0.00000 0.00000 0.00000 - C -0.14889 1.04211 -0.61959 0.00564 0.03099 0.00573 -206.92308 -1110.71587 -357.04138 -0.00561 0.00000 0.00000 0.00000 - C 2.30659 0.13294 10.60391 -0.03974 0.00078 -0.00447 -187.13142 411.12495 -273.08621 -0.00280 0.00000 0.00000 0.00000 - C 5.10865 0.15388 10.32646 0.00247 0.00485 -0.00827 1063.48587 340.30243 868.83784 -0.00349 0.00000 0.00000 0.00000 - C 2.98501 1.35268 10.53277 0.02087 0.01825 -0.00104 -412.31021 494.99439 14.98133 0.01174 0.00000 0.00000 0.00000 - C 4.40189 1.39870 10.29008 0.00290 -0.00714 0.01579 -12.69394 187.99883 -192.92930 -0.00917 0.00000 0.00000 0.00000 - C 6.25197 2.30651 -0.41120 -0.00255 0.00910 -0.01070 -108.13911 -731.68964 217.00072 0.01649 0.00000 0.00000 0.00000 - C 0.59409 2.29010 -0.62472 -0.03295 -0.01531 0.02113 649.50974 107.89422 346.85617 0.01342 0.00000 0.00000 0.00000 - C 6.95798 3.51696 -0.50886 0.01207 0.01745 0.00546 -510.55710 157.94237 -23.07031 -0.00755 0.00000 0.00000 0.00000 - C -0.11797 3.50495 -0.48879 -0.02170 0.01352 -0.02915 140.66010 -73.06352 688.49809 -0.00853 0.00000 0.00000 0.00000 - C 2.28443 2.58260 10.68025 -0.01461 0.00859 -0.03229 -112.25920 -122.40945 -566.17624 -0.00631 0.00000 0.00000 0.00000 - C 5.11891 2.64563 10.22006 0.00891 -0.03749 0.02994 803.59773 129.73204 -150.67565 -0.00655 0.00000 0.00000 0.00000 - C 2.98246 3.81432 10.54847 0.01022 0.00101 0.00330 732.16965 -666.92364 397.43433 0.00233 0.00000 0.00000 0.00000 - C 4.40478 3.83936 10.39163 -0.00602 0.01058 -0.00833 -29.69218 -695.79333 -166.60208 0.00937 0.00000 0.00000 0.00000 - C 1.96350 -0.14864 -0.37146 0.01328 -0.00515 -0.02154 241.26144 305.25008 74.20437 0.01814 0.00000 0.00000 0.00000 - C 4.84083 -0.06822 -0.37957 -0.01985 -0.05217 -0.00104 278.36901 -268.97567 -64.78990 0.00645 0.00000 0.00000 0.00000 - C 2.70153 1.03189 -0.32083 -0.01624 0.06846 -0.01389 -19.93442 -462.51022 -603.48359 -0.00900 0.00000 0.00000 0.00000 - C 4.11949 1.13903 -0.27869 0.00289 -0.02561 -0.00922 -487.73825 545.86868 -598.56536 0.01223 0.00000 0.00000 0.00000 - C 6.54418 0.10783 10.30536 -0.03213 0.01639 0.01755 -27.02734 -688.50058 -7.20412 0.00336 0.00000 0.00000 0.00000 - C 0.84120 0.19504 10.58943 0.01709 -0.03521 -0.00843 190.91998 497.25769 1041.66609 -0.00382 0.00000 0.00000 0.00000 - C 7.23264 1.32674 10.43162 0.00783 0.03048 -0.00795 306.40777 18.50801 -723.42205 -0.00090 0.00000 0.00000 0.00000 - C 0.12168 1.39777 10.56532 0.01322 -0.00013 -0.00585 -147.47329 19.20816 -193.46472 0.01466 0.00000 0.00000 0.00000 - C 1.96726 2.29252 -0.49772 0.05275 0.00125 0.00893 -1046.96290 43.60100 -204.52649 -0.01080 0.00000 0.00000 0.00000 - C 4.84444 2.33816 -0.32030 -0.03145 0.02832 -0.01007 -335.46978 338.72348 -535.89381 -0.00767 0.00000 0.00000 0.00000 - C 2.68964 3.57777 -0.46167 -0.01433 -0.04772 0.01471 515.61054 -46.45528 101.03290 0.00108 0.00000 0.00000 0.00000 - C 4.08733 3.58762 -0.40402 0.04342 0.00244 0.01076 -426.50845 529.57899 355.34402 -0.01454 0.00000 0.00000 0.00000 - C 6.56321 2.58470 10.37799 -0.04226 -0.01194 -0.01374 -445.24479 216.92377 121.11649 -0.00399 0.00000 0.00000 0.00000 - C 0.85415 2.62078 10.55565 -0.01157 0.01516 0.00873 506.81223 -528.02413 -235.50387 -0.00992 0.00000 0.00000 0.00000 - C 7.21367 3.81074 10.44239 0.04162 0.00825 -0.01932 -19.28179 392.92736 415.97693 0.01849 0.00000 0.00000 0.00000 - C 0.12467 3.87905 10.43027 0.02146 -0.02242 0.03367 252.97630 157.86181 150.30761 -0.01299 0.00000 0.00000 0.00000 -32 -time= 636.000 (fs) Energy= -186.53306 (Hartree) Temperature= 285.535 (Given Temp.= 621.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23791 -0.17218 -0.51227 0.01921 0.03994 0.01065 -347.53204 -828.02272 -110.93988 -0.00582 0.00000 0.00000 0.00000 - C 0.56034 -0.16518 -0.54911 -0.00387 -0.01189 0.01383 -480.62151 38.93188 172.90748 0.00462 0.00000 0.00000 0.00000 - C 6.95127 1.11612 -0.54067 0.00761 -0.06824 0.00246 -287.34909 1185.06335 159.43410 -0.00123 0.00000 0.00000 0.00000 - C -0.15074 1.03223 -0.62294 0.00402 0.04563 0.00717 -184.51680 -987.47758 -334.80949 -0.00709 0.00000 0.00000 0.00000 - C 2.30306 0.13710 10.60098 -0.03110 -0.00534 -0.00211 -352.71260 416.28224 -292.70988 -0.00563 0.00000 0.00000 0.00000 - C 5.11944 0.15750 10.33484 -0.01339 -0.00166 -0.01019 1078.68651 361.98802 838.79515 -0.00522 0.00000 0.00000 0.00000 - C 2.98173 1.35841 10.53288 0.02518 0.01076 -0.00293 -327.75093 572.94904 10.91920 0.01274 0.00000 0.00000 0.00000 - C 4.40188 1.40029 10.28879 0.00657 -0.00866 0.01682 -0.72680 159.27677 -128.23077 -0.01293 0.00000 0.00000 0.00000 - C 6.25077 2.29953 -0.40947 -0.00786 0.02463 -0.01085 -119.21371 -697.41271 173.83130 0.01842 0.00000 0.00000 0.00000 - C 0.59925 2.29055 -0.62036 -0.04681 -0.01838 0.01934 516.00245 44.95445 436.22527 0.01433 0.00000 0.00000 0.00000 - C 6.95335 3.51927 -0.50886 0.01709 0.00978 0.00655 -462.92105 230.98035 -0.39822 -0.00834 0.00000 0.00000 0.00000 - C -0.11745 3.50477 -0.48307 -0.02470 0.01217 -0.02982 51.40968 -17.39722 571.09777 -0.01072 0.00000 0.00000 0.00000 - C 2.28269 2.58172 10.67323 -0.01133 0.01039 -0.02955 -173.34091 -87.41020 -702.46888 -0.00044 0.00000 0.00000 0.00000 - C 5.12736 2.64538 10.21979 -0.00193 -0.03865 0.02912 844.29111 -25.02844 -27.12730 -0.00082 0.00000 0.00000 0.00000 - C 2.99024 3.80766 10.55260 0.00051 0.01103 0.00132 777.95520 -665.84837 413.15154 -0.00108 0.00000 0.00000 0.00000 - C 4.40423 3.83281 10.38962 0.00207 0.01941 -0.00672 -54.78714 -655.22487 -201.73465 0.00820 0.00000 0.00000 0.00000 - C 1.96647 -0.14578 -0.37160 0.00892 -0.01200 -0.02227 297.42782 285.32619 -14.54111 0.01564 0.00000 0.00000 0.00000 - C 4.84281 -0.07308 -0.38027 -0.02641 -0.04282 -0.00048 197.39453 -486.46517 -69.23943 0.00614 0.00000 0.00000 0.00000 - C 2.70066 1.03008 -0.32747 -0.01746 0.07233 -0.01323 -87.34429 -180.98886 -663.71690 -0.00618 0.00000 0.00000 0.00000 - C 4.11471 1.14345 -0.28508 0.00879 -0.03054 -0.00931 -478.04329 442.27197 -639.41468 0.00942 0.00000 0.00000 0.00000 - C 6.54257 0.10160 10.30601 -0.02419 0.02829 0.01806 -160.30428 -623.82675 65.67401 0.00824 0.00000 0.00000 0.00000 - C 0.84382 0.19858 10.59955 0.01441 -0.03944 -0.01172 262.63417 353.65698 1011.79679 -0.00182 0.00000 0.00000 0.00000 - C 7.23604 1.32819 10.42403 0.00148 0.02848 -0.00661 340.28957 144.91385 -759.57989 -0.00495 0.00000 0.00000 0.00000 - C 0.12075 1.39795 10.56313 0.01525 0.00071 -0.00534 -93.37096 18.76020 -218.44238 0.01645 0.00000 0.00000 0.00000 - C 1.95893 2.29301 -0.49940 0.06760 0.00094 0.01020 -833.25010 48.98934 -168.32395 -0.00917 0.00000 0.00000 0.00000 - C 4.83977 2.34273 -0.32610 -0.02927 0.02361 -0.00844 -467.35264 457.67606 -579.98480 -0.00874 0.00000 0.00000 0.00000 - C 2.69423 3.57533 -0.46004 -0.02458 -0.04247 0.01453 458.62189 -244.43983 162.65401 -0.00104 0.00000 0.00000 0.00000 - C 4.08485 3.59305 -0.40000 0.04746 -0.00268 0.00905 -248.56319 542.14574 401.77434 -0.01024 0.00000 0.00000 0.00000 - C 6.55699 2.58639 10.37864 -0.02851 -0.01232 -0.01360 -622.45489 168.44413 64.91170 -0.00385 0.00000 0.00000 0.00000 - C 0.85877 2.61611 10.55365 -0.01763 0.02099 0.00808 461.23131 -467.69748 -200.26597 -0.01038 0.00000 0.00000 0.00000 - C 7.21520 3.81503 10.44577 0.04219 -0.00097 -0.01933 153.10055 428.93385 338.03529 0.01768 0.00000 0.00000 0.00000 - C 0.12810 3.87970 10.43318 0.02073 -0.02296 0.03414 343.11146 65.69578 290.72021 -0.01620 0.00000 0.00000 0.00000 -32 -time= 637.000 (fs) Energy= -186.52982 (Hartree) Temperature= 266.833 (Given Temp.= 620.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23520 -0.17887 -0.51294 0.02035 0.04884 0.01071 -270.55790 -668.79441 -67.47626 -0.00567 0.00000 0.00000 0.00000 - C 0.55534 -0.16528 -0.54679 0.00411 -0.01566 0.01382 -500.49352 -10.13245 231.85154 0.00685 0.00000 0.00000 0.00000 - C 6.94869 1.12524 -0.53896 0.01118 -0.08515 0.00073 -258.03994 911.16776 171.05821 -0.00148 0.00000 0.00000 0.00000 - C -0.15243 1.02417 -0.62601 0.00219 0.05739 0.00876 -169.28198 -805.90086 -307.54782 -0.00804 0.00000 0.00000 0.00000 - C 2.29821 0.14108 10.59795 -0.02068 -0.01008 0.00021 -484.59982 397.41804 -303.64022 -0.00817 0.00000 0.00000 0.00000 - C 5.12976 0.16108 10.34288 -0.02903 -0.00771 -0.01190 1031.62978 357.97554 803.29443 -0.00621 0.00000 0.00000 0.00000 - C 2.97948 1.36463 10.53287 0.02760 0.00251 -0.00472 -225.83186 622.15512 -1.00577 0.01293 0.00000 0.00000 0.00000 - C 4.40215 1.40154 10.28820 0.00981 -0.01011 0.01777 26.51912 124.58784 -59.26420 -0.01614 0.00000 0.00000 0.00000 - C 6.24925 2.29353 -0.40816 -0.01310 0.03872 -0.01091 -152.79204 -600.71948 130.34278 0.01917 0.00000 0.00000 0.00000 - C 0.60251 2.29024 -0.61516 -0.05716 -0.01962 0.01750 325.76155 -30.97887 520.09655 0.01403 0.00000 0.00000 0.00000 - C 6.94940 3.52200 -0.50859 0.02089 0.00202 0.00742 -395.65053 273.40234 26.94572 -0.00857 0.00000 0.00000 0.00000 - C -0.11796 3.50510 -0.47855 -0.02651 0.01001 -0.02994 -50.73047 32.99091 451.98991 -0.01226 0.00000 0.00000 0.00000 - C 2.28048 2.58127 10.66492 -0.00714 0.01213 -0.02646 -221.73775 -45.00033 -830.55541 0.00529 0.00000 0.00000 0.00000 - C 5.13579 2.64352 10.22072 -0.01428 -0.03762 0.02786 842.94952 -185.68936 93.69224 0.00498 0.00000 0.00000 0.00000 - C 2.99810 3.80141 10.55682 -0.00927 0.02018 -0.00083 786.24000 -625.36901 422.06333 -0.00424 0.00000 0.00000 0.00000 - C 4.40377 3.82701 10.38731 0.01006 0.02607 -0.00498 -46.62843 -579.85259 -231.07141 0.00638 0.00000 0.00000 0.00000 - C 1.96984 -0.14341 -0.37267 0.00414 -0.01790 -0.02265 336.79784 237.75956 -106.95920 0.01236 0.00000 0.00000 0.00000 - C 4.84370 -0.07976 -0.38098 -0.03070 -0.03170 -0.00005 89.31392 -668.08473 -71.62886 0.00559 0.00000 0.00000 0.00000 - C 2.69906 1.03125 -0.33471 -0.01734 0.07217 -0.01240 -160.52406 117.79725 -723.73880 -0.00306 0.00000 0.00000 0.00000 - C 4.11025 1.14664 -0.29191 0.01361 -0.03360 -0.00928 -445.34336 319.01802 -682.95999 0.00613 0.00000 0.00000 0.00000 - C 6.53995 0.09648 10.30743 -0.01393 0.03852 0.01818 -262.01363 -511.33466 141.32763 0.01277 0.00000 0.00000 0.00000 - C 0.84707 0.20050 10.60926 0.01072 -0.04156 -0.01474 324.53766 192.74135 971.32645 0.00014 0.00000 0.00000 0.00000 - C 7.23953 1.33083 10.41610 -0.00480 0.02541 -0.00504 349.12284 264.25451 -792.88429 -0.00870 0.00000 0.00000 0.00000 - C 0.12044 1.39817 10.56071 0.01690 0.00091 -0.00488 -30.79907 21.83093 -242.18277 0.01725 0.00000 0.00000 0.00000 - C 1.95334 2.29354 -0.50067 0.07728 0.00097 0.01105 -559.24629 53.27479 -127.16648 -0.00698 0.00000 0.00000 0.00000 - C 4.83384 2.34833 -0.33229 -0.02502 0.01700 -0.00678 -592.55217 559.29571 -619.48155 -0.00945 0.00000 0.00000 0.00000 - C 2.69783 3.57110 -0.45780 -0.03199 -0.03507 0.01426 360.22694 -422.65717 224.42555 -0.00317 0.00000 0.00000 0.00000 - C 4.08431 3.59840 -0.39557 0.04777 -0.00844 0.00721 -53.52801 535.30485 442.68641 -0.00545 0.00000 0.00000 0.00000 - C 6.54953 2.58757 10.37873 -0.01202 -0.01137 -0.01308 -745.72822 118.63718 9.11497 -0.00318 0.00000 0.00000 0.00000 - C 0.86268 2.61226 10.55197 -0.02273 0.02525 0.00740 391.68167 -384.28557 -168.17420 -0.01032 0.00000 0.00000 0.00000 - C 7.21850 3.81932 10.44838 0.04004 -0.00971 -0.01915 329.44884 428.30233 260.62325 0.01558 0.00000 0.00000 0.00000 - C 0.13242 3.87941 10.43753 0.01902 -0.02286 0.03393 431.84936 -29.11454 434.89822 -0.01835 0.00000 0.00000 0.00000 -32 -time= 638.000 (fs) Energy= -186.52801 (Hartree) Temperature= 255.150 (Given Temp.= 620.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23331 -0.18360 -0.51318 0.02015 0.05478 0.01079 -188.99081 -473.28209 -23.56968 -0.00543 0.00000 0.00000 0.00000 - C 0.55045 -0.16604 -0.54387 0.01185 -0.01771 0.01339 -489.08571 -75.34717 292.05989 0.00863 0.00000 0.00000 0.00000 - C 6.94655 1.13091 -0.53720 0.01325 -0.09597 -0.00076 -214.49506 567.45754 176.14812 -0.00147 0.00000 0.00000 0.00000 - C -0.15405 1.01841 -0.62876 0.00068 0.06544 0.01045 -162.09200 -576.40564 -274.49452 -0.00833 0.00000 0.00000 0.00000 - C 2.29245 0.14468 10.59489 -0.00901 -0.01334 0.00241 -576.06493 360.01187 -306.06213 -0.01022 0.00000 0.00000 0.00000 - C 5.13898 0.16438 10.35051 -0.04334 -0.01306 -0.01342 922.62901 329.99677 763.06949 -0.00642 0.00000 0.00000 0.00000 - C 2.97834 1.37103 10.53266 0.02814 -0.00585 -0.00638 -113.64665 639.65161 -20.53074 0.01227 0.00000 0.00000 0.00000 - C 4.40283 1.40238 10.28834 0.01224 -0.01150 0.01862 67.63057 83.94866 14.08073 -0.01865 0.00000 0.00000 0.00000 - C 6.24716 2.28906 -0.40730 -0.01725 0.04951 -0.01107 -208.98185 -446.51429 86.57813 0.01861 0.00000 0.00000 0.00000 - C 0.60342 2.28912 -0.60917 -0.06253 -0.01920 0.01570 91.77534 -112.90168 598.89178 0.01244 0.00000 0.00000 0.00000 - C 6.94626 3.52485 -0.50801 0.02316 -0.00508 0.00809 -313.26458 284.89823 58.22775 -0.00807 0.00000 0.00000 0.00000 - C -0.11957 3.50585 -0.47523 -0.02704 0.00713 -0.02949 -161.53561 75.00912 332.76225 -0.01283 0.00000 0.00000 0.00000 - C 2.27794 2.58132 10.65542 -0.00228 0.01370 -0.02308 -253.93482 4.94120 -949.88284 0.01055 0.00000 0.00000 0.00000 - C 5.14372 2.64008 10.22283 -0.02730 -0.03444 0.02622 793.12030 -344.19497 210.73724 0.01052 0.00000 0.00000 0.00000 - C 3.00567 3.79592 10.56106 -0.01844 0.02805 -0.00311 756.59628 -548.53738 423.51943 -0.00704 0.00000 0.00000 0.00000 - C 4.40371 3.82223 10.38476 0.01718 0.03042 -0.00311 -5.33773 -478.00642 -254.26737 0.00401 0.00000 0.00000 0.00000 - C 1.97342 -0.14175 -0.37469 -0.00079 -0.02221 -0.02264 357.84119 166.04705 -202.21010 0.00855 0.00000 0.00000 0.00000 - C 4.84333 -0.08784 -0.38171 -0.03219 -0.01920 0.00020 -37.30211 -807.46762 -72.50548 0.00490 0.00000 0.00000 0.00000 - C 2.69671 1.03545 -0.34254 -0.01578 0.06779 -0.01141 -234.43092 419.20250 -783.38899 0.00020 0.00000 0.00000 0.00000 - C 4.10631 1.14847 -0.29920 0.01694 -0.03474 -0.00918 -393.79037 182.91947 -729.17091 0.00247 0.00000 0.00000 0.00000 - C 6.53672 0.09291 10.30961 -0.00201 0.04611 0.01794 -322.89337 -356.97573 218.66908 0.01658 0.00000 0.00000 0.00000 - C 0.85079 0.20073 10.61848 0.00616 -0.04142 -0.01749 372.78854 22.13947 921.15979 0.00196 0.00000 0.00000 0.00000 - C 7.24286 1.33456 10.40787 -0.01041 0.02154 -0.00319 333.11811 372.91547 -822.69194 -0.01190 0.00000 0.00000 0.00000 - C 0.12083 1.39843 10.55806 0.01799 0.00045 -0.00443 39.13527 25.88572 -265.07395 0.01694 0.00000 0.00000 0.00000 - C 1.95090 2.29412 -0.50150 0.08024 0.00134 0.01132 -244.24189 57.90217 -82.55152 -0.00452 0.00000 0.00000 0.00000 - C 4.82681 2.35469 -0.33884 -0.01888 0.00887 -0.00505 -703.29617 636.33484 -654.58865 -0.00963 0.00000 0.00000 0.00000 - C 2.70014 3.56537 -0.45493 -0.03592 -0.02599 0.01383 231.28543 -573.28158 286.38992 -0.00511 0.00000 0.00000 0.00000 - C 4.08576 3.60346 -0.39079 0.04386 -0.01472 0.00524 144.51016 506.30468 477.81299 -0.00040 0.00000 0.00000 0.00000 - C 6.54149 2.58830 10.37828 0.00615 -0.00942 -0.01226 -804.16717 72.71364 -45.03866 -0.00191 0.00000 0.00000 0.00000 - C 0.86570 2.60943 10.55058 -0.02651 0.02775 0.00673 301.60526 -283.66191 -139.20468 -0.00967 0.00000 0.00000 0.00000 - C 7.22349 3.82324 10.45022 0.03534 -0.01695 -0.01880 499.67461 392.77409 184.09767 0.01231 0.00000 0.00000 0.00000 - C 0.13758 3.87817 10.44334 0.01640 -0.02210 0.03304 515.84167 -124.47760 581.02786 -0.01935 0.00000 0.00000 0.00000 -32 -time= 639.000 (fs) Energy= -186.52853 (Hartree) Temperature= 257.938 (Given Temp.= 620.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23223 -0.18612 -0.51297 0.01884 0.05755 0.01086 -107.89243 -252.13231 21.12457 -0.00512 0.00000 0.00000 0.00000 - C 0.54598 -0.16754 -0.54035 0.01871 -0.01769 0.01242 -446.99683 -150.21618 352.27578 0.00978 0.00000 0.00000 0.00000 - C 6.94492 1.13267 -0.53544 0.01288 -0.09954 -0.00177 -162.50099 176.16506 175.71399 -0.00146 0.00000 0.00000 0.00000 - C -0.15567 1.01529 -0.63111 -0.00013 0.06910 0.01229 -161.65075 -312.38861 -234.94717 -0.00794 0.00000 0.00000 0.00000 - C 2.28623 0.14778 10.59188 0.00335 -0.01522 0.00447 -622.14616 309.80637 -300.43861 -0.01162 0.00000 0.00000 0.00000 - C 5.14654 0.16718 10.35769 -0.05512 -0.01762 -0.01472 755.82246 280.51923 718.61882 -0.00592 0.00000 0.00000 0.00000 - C 2.97836 1.37728 10.53219 0.02697 -0.01369 -0.00786 1.86053 624.80099 -47.28845 0.01085 0.00000 0.00000 0.00000 - C 4.40402 1.40275 10.28926 0.01353 -0.01278 0.01936 119.62167 37.30422 91.97607 -0.02029 0.00000 0.00000 0.00000 - C 6.24432 2.28659 -0.40688 -0.01941 0.05557 -0.01146 -283.94096 -246.93502 41.87918 0.01667 0.00000 0.00000 0.00000 - C 0.60175 2.28717 -0.60244 -0.06218 -0.01720 0.01395 -167.32521 -194.53478 673.28491 0.00959 0.00000 0.00000 0.00000 - C 6.94405 3.52753 -0.50708 0.02353 -0.01087 0.00848 -221.47226 267.99361 92.89055 -0.00673 0.00000 0.00000 0.00000 - C -0.12234 3.50691 -0.47308 -0.02615 0.00367 -0.02850 -276.56442 105.81193 215.01125 -0.01225 0.00000 0.00000 0.00000 - C 2.27526 2.58194 10.64482 0.00299 0.01478 -0.01953 -267.20427 62.06224 -1060.01974 0.01506 0.00000 0.00000 0.00000 - C 5.15063 2.63515 10.22606 -0.03998 -0.02930 0.02429 691.18632 -492.76630 323.20922 0.01546 0.00000 0.00000 0.00000 - C 3.01258 3.79152 10.56523 -0.02637 0.03439 -0.00551 691.01484 -439.86614 416.96746 -0.00942 0.00000 0.00000 0.00000 - C 4.40437 3.81865 10.38206 0.02269 0.03251 -0.00110 66.14239 -358.40531 -270.87032 0.00124 0.00000 0.00000 0.00000 - C 1.97701 -0.14099 -0.37769 -0.00570 -0.02459 -0.02218 359.85773 76.00064 -299.38555 0.00439 0.00000 0.00000 0.00000 - C 4.84161 -0.09683 -0.38243 -0.03062 -0.00568 0.00031 -171.95824 -899.44413 -72.63078 0.00415 0.00000 0.00000 0.00000 - C 2.69367 1.04252 -0.35097 -0.01279 0.05914 -0.01023 -303.65033 707.79805 -842.42043 0.00348 0.00000 0.00000 0.00000 - C 4.10302 1.14888 -0.30698 0.01858 -0.03404 -0.00898 -329.10494 40.94924 -778.14468 -0.00142 0.00000 0.00000 0.00000 - C 6.53336 0.09121 10.31258 0.01050 0.05048 0.01739 -336.08742 -170.23130 296.77219 0.01935 0.00000 0.00000 0.00000 - C 0.85483 0.19922 10.62710 0.00100 -0.03910 -0.01987 403.98391 -150.06148 862.13421 0.00352 0.00000 0.00000 0.00000 - C 7.24581 1.33924 10.39939 -0.01475 0.01708 -0.00105 294.69641 468.19810 -848.09735 -0.01427 0.00000 0.00000 0.00000 - C 0.12198 1.39871 10.55519 0.01829 -0.00067 -0.00402 114.63920 28.15061 -287.35506 0.01553 0.00000 0.00000 0.00000 - C 1.95176 2.29476 -0.50187 0.07562 0.00207 0.01102 86.35266 64.33311 -36.52452 -0.00201 0.00000 0.00000 0.00000 - C 4.81888 2.36152 -0.34569 -0.01111 -0.00040 -0.00333 -792.39495 682.74851 -685.23471 -0.00914 0.00000 0.00000 0.00000 - C 2.70099 3.55847 -0.45145 -0.03607 -0.01569 0.01330 85.08725 -690.05404 348.36788 -0.00667 0.00000 0.00000 0.00000 - C 4.08905 3.60799 -0.38572 0.03565 -0.02135 0.00322 329.33386 452.51172 506.87471 0.00469 0.00000 0.00000 0.00000 - C 6.53358 2.58865 10.37731 0.02465 -0.00679 -0.01128 -790.50208 34.55171 -96.67374 -0.00011 0.00000 0.00000 0.00000 - C 0.86766 2.60770 10.54944 -0.02862 0.02840 0.00613 195.66714 -172.30481 -113.10482 -0.00840 0.00000 0.00000 0.00000 - C 7.23004 3.82652 10.45130 0.02841 -0.02190 -0.01831 654.29630 327.99334 108.65393 0.00815 0.00000 0.00000 0.00000 - C 0.14349 3.87598 10.45061 0.01282 -0.02067 0.03147 591.82960 -218.35827 727.38120 -0.01914 0.00000 0.00000 0.00000 -32 -time= 640.000 (fs) Energy= -186.53162 (Hartree) Temperature= 279.712 (Given Temp.= 619.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23192 -0.18629 -0.51230 0.01667 0.05697 0.01089 -31.25702 -16.64022 66.92127 -0.00473 0.00000 0.00000 0.00000 - C 0.54221 -0.16981 -0.53624 0.02420 -0.01542 0.01088 -377.13106 -226.78817 410.64401 0.01015 0.00000 0.00000 0.00000 - C 6.94380 1.13031 -0.53373 0.00978 -0.09544 -0.00223 -111.73187 -235.94010 171.65037 -0.00159 0.00000 0.00000 0.00000 - C -0.15732 1.01499 -0.63298 0.00005 0.06802 0.01424 -165.16089 -29.80154 -187.89931 -0.00688 0.00000 0.00000 0.00000 - C 2.28004 0.15030 10.58901 0.01571 -0.01600 0.00634 -619.59761 251.98425 -287.20187 -0.01227 0.00000 0.00000 0.00000 - C 5.15194 0.16931 10.36440 -0.06323 -0.02135 -0.01583 539.70832 212.16660 670.50800 -0.00488 0.00000 0.00000 0.00000 - C 2.97950 1.38307 10.53138 0.02421 -0.02043 -0.00917 114.42435 579.14784 -80.84937 0.00877 0.00000 0.00000 0.00000 - C 4.40580 1.40259 10.29101 0.01339 -0.01394 0.01996 178.26659 -15.33952 174.53758 -0.02089 0.00000 0.00000 0.00000 - C 6.24062 2.28640 -0.40693 -0.01896 0.05604 -0.01211 -370.12709 -19.60765 -5.07029 0.01339 0.00000 0.00000 0.00000 - C 0.59745 2.28447 -0.59500 -0.05630 -0.01373 0.01227 -429.84727 -269.84571 743.95763 0.00571 0.00000 0.00000 0.00000 - C 6.94278 3.52980 -0.50578 0.02186 -0.01484 0.00857 -127.36258 227.58054 130.05593 -0.00457 0.00000 0.00000 0.00000 - C -0.12625 3.50814 -0.47208 -0.02389 -0.00012 -0.02697 -390.76134 123.05687 100.14998 -0.01049 0.00000 0.00000 0.00000 - C 2.27267 2.58319 10.63321 0.00828 0.01526 -0.01591 -259.62370 124.87791 -1160.88836 0.01860 0.00000 0.00000 0.00000 - C 5.15600 2.62891 10.23037 -0.05080 -0.02250 0.02217 537.04395 -624.04324 430.57657 0.01951 0.00000 0.00000 0.00000 - C 3.01851 3.78848 10.56925 -0.03249 0.03910 -0.00805 593.66444 -304.42469 401.74817 -0.01135 0.00000 0.00000 0.00000 - C 4.40599 3.81636 10.37925 0.02591 0.03256 0.00113 162.02368 -229.34019 -280.34415 -0.00172 0.00000 0.00000 0.00000 - C 1.98044 -0.14124 -0.38166 -0.01039 -0.02478 -0.02126 342.66909 -25.20579 -397.33548 0.00003 0.00000 0.00000 0.00000 - C 4.83858 -0.10623 -0.38316 -0.02609 0.00849 0.00019 -302.89372 -939.66114 -72.56846 0.00337 0.00000 0.00000 0.00000 - C 2.69005 1.05220 -0.35997 -0.00828 0.04627 -0.00882 -362.58294 967.54539 -900.48504 0.00664 0.00000 0.00000 0.00000 - C 4.10045 1.14788 -0.31528 0.01849 -0.03168 -0.00868 -257.62051 -100.31872 -829.80387 -0.00542 0.00000 0.00000 0.00000 - C 6.53038 0.09158 10.31633 0.02236 0.05147 0.01653 -298.45068 37.29194 374.86698 0.02080 0.00000 0.00000 0.00000 - C 0.85899 0.19607 10.63505 -0.00441 -0.03476 -0.02185 415.55977 -315.95997 795.15908 0.00472 0.00000 0.00000 0.00000 - C 7.24820 1.34472 10.39071 -0.01741 0.01221 0.00137 238.56389 548.06417 -867.95940 -0.01560 0.00000 0.00000 0.00000 - C 0.12391 1.39897 10.55209 0.01764 -0.00233 -0.00365 193.07180 25.88862 -309.29622 0.01305 0.00000 0.00000 0.00000 - C 1.95579 2.29551 -0.50178 0.06355 0.00322 0.01024 403.47481 74.16420 8.88476 0.00046 0.00000 0.00000 0.00000 - C 4.81035 2.36845 -0.35281 -0.00206 -0.01044 -0.00164 -853.31222 693.60305 -711.61991 -0.00795 0.00000 0.00000 0.00000 - C 2.70035 3.55079 -0.44735 -0.03254 -0.00445 0.01261 -63.84328 -768.16864 410.37499 -0.00778 0.00000 0.00000 0.00000 - C 4.09389 3.61170 -0.38043 0.02360 -0.02799 0.00117 484.12902 371.76348 529.71660 0.00967 0.00000 0.00000 0.00000 - C 6.52656 2.58871 10.37586 0.04176 -0.00372 -0.01035 -702.17770 6.88298 -145.42458 0.00205 0.00000 0.00000 0.00000 - C 0.86845 2.60714 10.54855 -0.02871 0.02712 0.00561 79.85642 -56.97463 -89.50183 -0.00653 0.00000 0.00000 0.00000 - C 7.23789 3.82895 10.45165 0.01973 -0.02421 -0.01762 784.85278 242.62954 34.35239 0.00343 0.00000 0.00000 0.00000 - C 0.15006 3.87290 10.45934 0.00833 -0.01859 0.02928 656.17256 -308.58746 872.14382 -0.01771 0.00000 0.00000 0.00000 -32 -time= 641.000 (fs) Energy= -186.53673 (Hartree) Temperature= 320.278 (Given Temp.= 619.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23230 -0.18408 -0.51116 0.01375 0.05288 0.01090 37.74252 221.08259 113.99199 -0.00420 0.00000 0.00000 0.00000 - C 0.53937 -0.17277 -0.53159 0.02797 -0.01102 0.00878 -284.16724 -296.13543 465.08771 0.00969 0.00000 0.00000 0.00000 - C 6.94307 1.12391 -0.53207 0.00436 -0.08389 -0.00226 -73.27777 -639.92086 166.11679 -0.00191 0.00000 0.00000 0.00000 - C -0.15900 1.01753 -0.63431 0.00109 0.06202 0.01630 -168.50160 253.84747 -132.35175 -0.00531 0.00000 0.00000 0.00000 - C 2.27436 0.15220 10.58634 0.02735 -0.01587 0.00799 -567.36300 190.55723 -266.85372 -0.01215 0.00000 0.00000 0.00000 - C 5.15481 0.17058 10.37059 -0.06659 -0.02429 -0.01677 287.16641 127.55025 618.94307 -0.00352 0.00000 0.00000 0.00000 - C 2.98168 1.38813 10.53017 0.02014 -0.02560 -0.01027 218.09517 506.29549 -120.83610 0.00622 0.00000 0.00000 0.00000 - C 4.40818 1.40186 10.29363 0.01160 -0.01494 0.02041 238.08693 -73.93168 261.84362 -0.02030 0.00000 0.00000 0.00000 - C 6.23604 2.28854 -0.40749 -0.01604 0.05106 -0.01295 -457.39001 214.19061 -55.69584 0.00895 0.00000 0.00000 0.00000 - C 0.59071 2.28114 -0.58688 -0.04585 -0.00888 0.01051 -674.43184 -333.06977 811.43863 0.00120 0.00000 0.00000 0.00000 - C 6.94239 3.53151 -0.50409 0.01813 -0.01676 0.00838 -38.75340 170.48361 168.79331 -0.00176 0.00000 0.00000 0.00000 - C -0.13124 3.50939 -0.47218 -0.02025 -0.00397 -0.02493 -499.04243 125.21818 -10.30260 -0.00773 0.00000 0.00000 0.00000 - C 2.27036 2.58510 10.62069 0.01330 0.01499 -0.01222 -230.65018 191.36216 -1252.42613 0.02097 0.00000 0.00000 0.00000 - C 5.15936 2.62160 10.23570 -0.05809 -0.01438 0.02001 336.36490 -731.59737 532.63680 0.02236 0.00000 0.00000 0.00000 - C 3.02322 3.78700 10.57302 -0.03642 0.04214 -0.01074 470.74747 -147.59639 376.89900 -0.01280 0.00000 0.00000 0.00000 - C 4.40873 3.81537 10.37644 0.02639 0.03080 0.00353 273.80751 -98.22524 -281.58761 -0.00459 0.00000 0.00000 0.00000 - C 1.98351 -0.14253 -0.38661 -0.01475 -0.02284 -0.01989 306.65959 -129.31271 -494.70666 -0.00440 0.00000 0.00000 0.00000 - C 4.83439 -0.11548 -0.38389 -0.01900 0.02267 -0.00010 -418.48093 -924.51653 -73.24432 0.00252 0.00000 0.00000 0.00000 - C 2.68600 1.06402 -0.36954 -0.00230 0.02949 -0.00716 -405.03321 1181.85934 -956.74374 0.00955 0.00000 0.00000 0.00000 - C 4.09859 1.14553 -0.32412 0.01674 -0.02791 -0.00831 -185.91843 -234.90876 -883.96799 -0.00937 0.00000 0.00000 0.00000 - C 6.52826 0.09412 10.32085 0.03221 0.04927 0.01539 -211.46255 253.20929 452.14157 0.02075 0.00000 0.00000 0.00000 - C 0.86305 0.19138 10.64226 -0.00957 -0.02869 -0.02341 406.13037 -468.06960 721.14177 0.00543 0.00000 0.00000 0.00000 - C 7.24991 1.35083 10.38190 -0.01804 0.00702 0.00406 170.97310 610.97569 -880.94240 -0.01568 0.00000 0.00000 0.00000 - C 0.12662 1.39914 10.54878 0.01598 -0.00440 -0.00338 270.97452 16.71759 -331.17643 0.00967 0.00000 0.00000 0.00000 - C 1.96257 2.29640 -0.50126 0.04516 0.00480 0.00910 677.81906 89.23276 51.97185 0.00289 0.00000 0.00000 0.00000 - C 4.80155 2.37510 -0.36014 0.00787 -0.02079 0.00003 -880.39839 664.99501 -733.77812 -0.00608 0.00000 0.00000 0.00000 - C 2.69834 3.54275 -0.44262 -0.02589 0.00733 0.01176 -201.21906 -803.39812 472.03895 -0.00844 0.00000 0.00000 0.00000 - C 4.09982 3.61433 -0.37497 0.00866 -0.03423 -0.00084 593.23713 262.81345 546.16066 0.01439 0.00000 0.00000 0.00000 - C 6.52113 2.58863 10.37394 0.05565 -0.00036 -0.00956 -542.84984 -8.52627 -191.72947 0.00430 0.00000 0.00000 0.00000 - C 0.86807 2.60769 10.54787 -0.02657 0.02385 0.00520 -38.39259 55.11294 -67.89515 -0.00412 0.00000 0.00000 0.00000 - C 7.24673 3.83042 10.45126 0.00990 -0.02387 -0.01672 884.30943 146.68610 -38.46019 -0.00148 0.00000 0.00000 0.00000 - C 0.15711 3.86897 10.46947 0.00300 -0.01580 0.02652 705.21839 -392.98102 1013.49251 -0.01506 0.00000 0.00000 0.00000 -32 -time= 642.000 (fs) Energy= -186.54263 (Hartree) Temperature= 374.538 (Given Temp.= 619.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23326 -0.17960 -0.50953 0.01015 0.04518 0.01086 96.23239 447.85359 162.47654 -0.00346 0.00000 0.00000 0.00000 - C 0.53762 -0.17626 -0.52646 0.02987 -0.00500 0.00616 -174.05163 -349.53219 513.33383 0.00841 0.00000 0.00000 0.00000 - C 6.94250 1.11385 -0.53046 -0.00225 -0.06587 -0.00195 -56.81804 -1006.72504 160.83517 -0.00227 0.00000 0.00000 0.00000 - C -0.16068 1.02272 -0.63498 0.00262 0.05147 0.01838 -168.04847 519.69276 -67.28718 -0.00342 0.00000 0.00000 0.00000 - C 2.26969 0.15349 10.58394 0.03752 -0.01509 0.00937 -466.83988 128.83226 -239.90179 -0.01133 0.00000 0.00000 0.00000 - C 5.15497 0.17087 10.37623 -0.06442 -0.02636 -0.01753 15.53326 29.05980 564.04286 -0.00207 0.00000 0.00000 0.00000 - C 2.98476 1.39225 10.52851 0.01504 -0.02896 -0.01117 307.76791 411.59878 -166.69486 0.00339 0.00000 0.00000 0.00000 - C 4.41111 1.40047 10.29716 0.00819 -0.01580 0.02069 292.51721 -138.27161 353.79974 -0.01842 0.00000 0.00000 0.00000 - C 6.23068 2.29287 -0.40860 -0.01119 0.04164 -0.01387 -535.75844 433.18329 -111.19864 0.00370 0.00000 0.00000 0.00000 - C 0.58188 2.27736 -0.57813 -0.03237 -0.00268 0.00856 -882.88711 -378.38658 875.46638 -0.00347 0.00000 0.00000 0.00000 - C 6.94275 3.53255 -0.50201 0.01253 -0.01655 0.00791 36.17496 104.56438 208.11287 0.00140 0.00000 0.00000 0.00000 - C -0.13720 3.51051 -0.47333 -0.01536 -0.00750 -0.02241 -596.02535 111.69416 -114.80262 -0.00430 0.00000 0.00000 0.00000 - C 2.26855 2.58769 10.60735 0.01766 0.01394 -0.00854 -180.62105 258.83334 -1334.26019 0.02205 0.00000 0.00000 0.00000 - C 5.16038 2.61350 10.24199 -0.06036 -0.00529 0.01791 101.52761 -809.73299 629.56551 0.02378 0.00000 0.00000 0.00000 - C 3.02652 3.78726 10.57643 -0.03794 0.04353 -0.01356 329.90138 25.18370 341.30745 -0.01379 0.00000 0.00000 0.00000 - C 4.41264 3.81566 10.37370 0.02386 0.02746 0.00613 390.99437 28.30475 -273.64083 -0.00713 0.00000 0.00000 0.00000 - C 1.98603 -0.14481 -0.39251 -0.01859 -0.01899 -0.01810 252.46909 -228.07536 -590.02346 -0.00878 0.00000 0.00000 0.00000 - C 4.82931 -0.12400 -0.38464 -0.01014 0.03609 -0.00057 -508.25396 -852.31590 -75.39558 0.00152 0.00000 0.00000 0.00000 - C 2.68175 1.07736 -0.37964 0.00505 0.00944 -0.00530 -424.58041 1334.34268 -1010.11547 0.01210 0.00000 0.00000 0.00000 - C 4.09738 1.14196 -0.33353 0.01366 -0.02299 -0.00784 -120.41635 -357.48228 -940.37542 -0.01305 0.00000 0.00000 0.00000 - C 6.52745 0.09877 10.32613 0.03884 0.04426 0.01402 -81.84500 465.66559 527.75524 0.01915 0.00000 0.00000 0.00000 - C 0.86681 0.18539 10.64867 -0.01401 -0.02127 -0.02456 376.05676 -599.62584 640.95130 0.00555 0.00000 0.00000 0.00000 - C 7.25090 1.35738 10.37305 -0.01654 0.00162 0.00697 99.67203 655.40441 -885.52768 -0.01436 0.00000 0.00000 0.00000 - C 0.13007 1.39913 10.54525 0.01336 -0.00668 -0.00318 344.54640 -1.27193 -353.38346 0.00557 0.00000 0.00000 0.00000 - C 1.97141 2.29751 -0.50034 0.02232 0.00686 0.00782 883.50449 111.52061 91.42411 0.00535 0.00000 0.00000 0.00000 - C 4.79286 2.38105 -0.36766 0.01814 -0.03096 0.00159 -869.09597 594.34859 -751.60813 -0.00366 0.00000 0.00000 0.00000 - C 2.69520 3.53483 -0.43730 -0.01695 0.01922 0.01073 -314.50910 -792.43980 532.94452 -0.00870 0.00000 0.00000 0.00000 - C 4.10626 3.61559 -0.36940 -0.00779 -0.03936 -0.00269 644.05665 126.04262 556.13592 0.01863 0.00000 0.00000 0.00000 - C 6.51790 2.58853 10.37158 0.06454 0.00323 -0.00914 -323.27694 -10.21507 -236.38956 0.00634 0.00000 0.00000 0.00000 - C 0.86657 2.60925 10.54739 -0.02211 0.01862 0.00485 -150.53543 156.28877 -47.73072 -0.00126 0.00000 0.00000 0.00000 - C 7.25620 3.83092 10.45017 -0.00035 -0.02118 -0.01551 947.50269 50.39892 -109.28513 -0.00623 0.00000 0.00000 0.00000 - C 0.16446 3.86428 10.48096 -0.00310 -0.01216 0.02321 735.10596 -468.73839 1149.46930 -0.01125 0.00000 0.00000 0.00000 -32 -time= 643.000 (fs) Energy= -186.54784 (Hartree) Temperature= 433.888 (Given Temp.= 618.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23467 -0.17311 -0.50741 0.00572 0.03395 0.01076 141.35908 649.27122 212.45690 -0.00237 0.00000 0.00000 0.00000 - C 0.53709 -0.18006 -0.52092 0.02982 0.00196 0.00311 -53.54826 -379.90904 553.10696 0.00640 0.00000 0.00000 0.00000 - C 6.94182 1.10075 -0.52889 -0.00854 -0.04279 -0.00155 -67.76034 -1309.90392 157.08618 -0.00248 0.00000 0.00000 0.00000 - C -0.16230 1.03022 -0.63490 0.00408 0.03692 0.02039 -161.60471 749.41062 7.99668 -0.00148 0.00000 0.00000 0.00000 - C 2.26647 0.15418 10.58187 0.04543 -0.01381 0.01054 -322.18649 69.07906 -206.99903 -0.00990 0.00000 0.00000 0.00000 - C 5.15243 0.17007 10.38129 -0.05657 -0.02744 -0.01811 -253.95982 -80.60215 505.89881 -0.00070 0.00000 0.00000 0.00000 - C 2.98855 1.39526 10.52633 0.00925 -0.03032 -0.01185 379.09372 301.38943 -217.91373 0.00048 0.00000 0.00000 0.00000 - C 4.41446 1.39839 10.30167 0.00321 -0.01646 0.02072 334.75831 -208.21099 450.14937 -0.01524 0.00000 0.00000 0.00000 - C 6.22471 2.29906 -0.41032 -0.00524 0.02907 -0.01463 -597.07674 619.38853 -172.20973 -0.00198 0.00000 0.00000 0.00000 - C 0.57146 2.27336 -0.56878 -0.01746 0.00471 0.00637 -1042.33386 -399.80530 935.05195 -0.00782 0.00000 0.00000 0.00000 - C 6.94365 3.53294 -0.49954 0.00547 -0.01444 0.00713 89.65984 38.05911 246.95292 0.00453 0.00000 0.00000 0.00000 - C -0.14396 3.51134 -0.47544 -0.00935 -0.01026 -0.01943 -676.45562 83.31608 -211.68860 -0.00061 0.00000 0.00000 0.00000 - C 2.26744 2.59093 10.59329 0.02106 0.01213 -0.00481 -111.48495 324.23329 -1405.93772 0.02180 0.00000 0.00000 0.00000 - C 5.15889 2.60496 10.24921 -0.05669 0.00447 0.01595 -148.65793 -853.71117 721.70187 0.02364 0.00000 0.00000 0.00000 - C 3.02832 3.78934 10.57937 -0.03708 0.04323 -0.01646 179.83147 208.29447 293.78437 -0.01428 0.00000 0.00000 0.00000 - C 4.41766 3.81710 10.37115 0.01841 0.02268 0.00890 501.54080 144.14208 -255.21942 -0.00909 0.00000 0.00000 0.00000 - C 1.98785 -0.14795 -0.39932 -0.02177 -0.01356 -0.01586 181.39016 -313.76701 -681.68073 -0.01292 0.00000 0.00000 0.00000 - C 4.82367 -0.13124 -0.38544 -0.00053 0.04757 -0.00115 -564.41985 -724.08558 -79.73667 0.00024 0.00000 0.00000 0.00000 - C 2.67760 1.09146 -0.39023 0.01324 -0.01284 -0.00329 -414.85910 1409.92544 -1059.47662 0.01417 0.00000 0.00000 0.00000 - C 4.09672 1.13732 -0.34351 0.00964 -0.01721 -0.00729 -66.41071 -463.45079 -998.49318 -0.01623 0.00000 0.00000 0.00000 - C 6.52823 0.10541 10.33214 0.04144 0.03695 0.01236 78.69629 663.70896 600.85681 0.01607 0.00000 0.00000 0.00000 - C 0.87009 0.17834 10.65422 -0.01712 -0.01294 -0.02529 327.49823 -704.89567 555.41536 0.00499 0.00000 0.00000 0.00000 - C 7.25123 1.36418 10.36425 -0.01292 -0.00389 0.01007 33.07173 679.88065 -880.09559 -0.01160 0.00000 0.00000 0.00000 - C 0.13417 1.39883 10.54149 0.00994 -0.00893 -0.00301 409.85947 -29.29764 -376.14829 0.00101 0.00000 0.00000 0.00000 - C 1.98142 2.29895 -0.49907 -0.00268 0.00927 0.00653 1000.87082 143.30745 126.75674 0.00789 0.00000 0.00000 0.00000 - C 4.78469 2.38585 -0.37531 0.02804 -0.04041 0.00301 -816.52456 480.67115 -765.11967 -0.00085 0.00000 0.00000 0.00000 - C 2.69126 3.52750 -0.43137 -0.00670 0.03065 0.00948 -393.99326 -733.28475 592.40430 -0.00858 0.00000 0.00000 0.00000 - C 4.11255 3.61524 -0.36380 -0.02408 -0.04257 -0.00438 628.79362 -35.45417 559.95400 0.02208 0.00000 0.00000 0.00000 - C 6.51728 2.58856 10.36877 0.06729 0.00695 -0.00903 -61.52262 3.05810 -280.97755 0.00788 0.00000 0.00000 0.00000 - C 0.86409 2.61163 10.54711 -0.01530 0.01153 0.00454 -247.21099 238.55659 -28.58021 0.00190 0.00000 0.00000 0.00000 - C 7.26592 3.83055 10.44840 -0.01032 -0.01659 -0.01396 971.60009 -36.98261 -177.12766 -0.01057 0.00000 0.00000 0.00000 - C 0.17188 3.85896 10.49374 -0.00984 -0.00768 0.01942 741.98616 -532.33143 1277.83119 -0.00639 0.00000 0.00000 0.00000 -32 -time= 644.000 (fs) Energy= -186.55099 (Hartree) Temperature= 488.591 (Given Temp.= 618.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23637 -0.16500 -0.50477 0.00031 0.01939 0.01054 169.44854 810.40167 263.83218 -0.00078 0.00000 0.00000 0.00000 - C 0.53779 -0.18389 -0.51510 0.02792 0.00898 -0.00027 70.01091 -382.63339 582.20285 0.00380 0.00000 0.00000 0.00000 - C 6.94077 1.08548 -0.52733 -0.01295 -0.01617 -0.00126 -105.52100 -1527.11488 155.23286 -0.00234 0.00000 0.00000 0.00000 - C -0.16379 1.03948 -0.63396 0.00492 0.01934 0.02224 -149.12868 925.89621 93.86288 0.00026 0.00000 0.00000 0.00000 - C 2.26506 0.15431 10.58019 0.05029 -0.01206 0.01146 -140.91812 13.14919 -168.64984 -0.00797 0.00000 0.00000 0.00000 - C 5.14744 0.16809 10.38573 -0.04342 -0.02724 -0.01842 -498.54657 -198.00961 444.63358 0.00053 0.00000 0.00000 0.00000 - C 2.99284 1.39709 10.52359 0.00311 -0.02982 -0.01232 428.83084 182.91125 -273.80784 -0.00232 0.00000 0.00000 0.00000 - C 4.41804 1.39556 10.30717 -0.00297 -0.01684 0.02047 357.90804 -283.22431 550.15361 -0.01089 0.00000 0.00000 0.00000 - C 6.21835 2.30666 -0.41270 0.00095 0.01497 -0.01511 -636.23255 759.18307 -238.42786 -0.00767 0.00000 0.00000 0.00000 - C 0.56000 2.26944 -0.55889 -0.00241 0.01305 0.00395 -1145.60355 -391.57293 988.83874 -0.01137 0.00000 0.00000 0.00000 - C 6.94480 3.53272 -0.49670 -0.00242 -0.01082 0.00612 115.22059 -21.39217 284.07169 0.00725 0.00000 0.00000 0.00000 - C -0.15131 3.51177 -0.47843 -0.00249 -0.01193 -0.01609 -735.13750 42.69553 -299.16788 0.00291 0.00000 0.00000 0.00000 - C 2.26718 2.59478 10.57862 0.02327 0.00967 -0.00105 -26.36500 384.46891 -1466.56308 0.02020 0.00000 0.00000 0.00000 - C 5.15499 2.59637 10.25730 -0.04707 0.01453 0.01403 -390.67795 -859.56358 809.52244 0.02190 0.00000 0.00000 0.00000 - C 3.02861 3.79330 10.58170 -0.03397 0.04120 -0.01937 29.51179 395.62342 233.31687 -0.01425 0.00000 0.00000 0.00000 - C 4.42359 3.81953 10.36890 0.01043 0.01657 0.01167 593.24696 243.43282 -225.15367 -0.01029 0.00000 0.00000 0.00000 - C 1.98880 -0.15175 -0.40700 -0.02405 -0.00704 -0.01327 95.34823 -379.67545 -767.73285 -0.01659 0.00000 0.00000 0.00000 - C 4.81784 -0.13669 -0.38631 0.00856 0.05577 -0.00170 -582.90364 -545.41240 -86.73769 -0.00143 0.00000 0.00000 0.00000 - C 2.67389 1.10543 -0.40127 0.02147 -0.03580 -0.00130 -371.27868 1396.73040 -1103.70479 0.01564 0.00000 0.00000 0.00000 - C 4.09644 1.13183 -0.35409 0.00521 -0.01086 -0.00664 -27.85728 -548.99921 -1057.75356 -0.01858 0.00000 0.00000 0.00000 - C 6.53078 0.11379 10.33884 0.03982 0.02775 0.01041 254.80592 837.83769 670.12116 0.01172 0.00000 0.00000 0.00000 - C 0.87274 0.17054 10.65888 -0.01847 -0.00406 -0.02564 265.15570 -779.46633 465.46963 0.00372 0.00000 0.00000 0.00000 - C 7.25103 1.37102 10.35561 -0.00742 -0.00932 0.01323 -20.14851 683.20117 -863.13660 -0.00751 0.00000 0.00000 0.00000 - C 0.13880 1.39816 10.53749 0.00595 -0.01103 -0.00291 463.36753 -67.57185 -399.52953 -0.00373 0.00000 0.00000 0.00000 - C 1.99160 2.30081 -0.49750 -0.02753 0.01172 0.00546 1018.49793 186.31941 157.92056 0.01038 0.00000 0.00000 0.00000 - C 4.77747 2.38910 -0.38306 0.03685 -0.04847 0.00430 -722.42646 325.07057 -774.45590 0.00217 0.00000 0.00000 0.00000 - C 2.68692 3.52124 -0.42488 0.00382 0.04089 0.00801 -433.45042 -625.87579 649.35837 -0.00805 0.00000 0.00000 0.00000 - C 4.11801 3.61309 -0.35823 -0.03848 -0.04295 -0.00589 545.93108 -215.01782 557.82413 0.02441 0.00000 0.00000 0.00000 - C 6.51947 2.58888 10.36550 0.06350 0.01069 -0.00913 218.95344 32.30730 -326.83118 0.00875 0.00000 0.00000 0.00000 - C 0.86091 2.61457 10.54701 -0.00651 0.00285 0.00422 -318.48860 293.80362 -10.24906 0.00516 0.00000 0.00000 0.00000 - C 7.27548 3.82947 10.44599 -0.01936 -0.01064 -0.01198 956.33514 -107.63059 -240.70035 -0.01435 0.00000 0.00000 0.00000 - C 0.17910 3.85316 10.50771 -0.01701 -0.00239 0.01521 722.11187 -579.87194 1396.24016 -0.00068 0.00000 0.00000 0.00000 -32 -time= 645.000 (fs) Energy= -186.55122 (Hartree) Temperature= 530.488 (Given Temp.= 618.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23813 -0.15584 -0.50161 -0.00623 0.00208 0.01028 175.86859 916.22223 316.16967 0.00140 0.00000 0.00000 0.00000 - C 0.53968 -0.18745 -0.50911 0.02413 0.01533 -0.00376 189.30910 -356.49759 598.77843 0.00078 0.00000 0.00000 0.00000 - C 6.93914 1.06907 -0.52579 -0.01431 0.01248 -0.00117 -163.04691 -1641.04382 154.75231 -0.00169 0.00000 0.00000 0.00000 - C -0.16512 1.04983 -0.63206 0.00468 -0.00008 0.02378 -132.95182 1034.98975 190.17193 0.00159 0.00000 0.00000 0.00000 - C 2.26572 0.15394 10.57893 0.05156 -0.00984 0.01212 65.90675 -37.05843 -125.52073 -0.00568 0.00000 0.00000 0.00000 - C 5.14048 0.16490 10.38954 -0.02605 -0.02540 -0.01843 -695.81103 -318.28270 380.88167 0.00159 0.00000 0.00000 0.00000 - C 2.99739 1.39772 10.52025 -0.00298 -0.02758 -0.01250 454.82657 63.30178 -333.62178 -0.00483 0.00000 0.00000 0.00000 - C 4.42160 1.39193 10.31370 -0.00983 -0.01680 0.01992 356.28179 -362.45409 652.81190 -0.00569 0.00000 0.00000 0.00000 - C 6.21184 2.31511 -0.41579 0.00675 0.00056 -0.01518 -651.42043 844.93170 -308.91498 -0.01300 0.00000 0.00000 0.00000 - C 0.54810 2.26596 -0.54854 0.01191 0.02192 0.00137 -1190.26336 -348.61483 1035.40181 -0.01374 0.00000 0.00000 0.00000 - C 6.94588 3.53205 -0.49352 -0.01049 -0.00617 0.00494 108.55097 -67.43184 318.45468 0.00923 0.00000 0.00000 0.00000 - C -0.15899 3.51171 -0.48219 0.00490 -0.01220 -0.01245 -767.72525 -6.08556 -375.57959 0.00593 0.00000 0.00000 0.00000 - C 2.26788 2.59915 10.56347 0.02406 0.00670 0.00285 70.52240 436.64883 -1515.07143 0.01734 0.00000 0.00000 0.00000 - C 5.14899 2.58812 10.26623 -0.03255 0.02438 0.01210 -600.00684 -824.51306 892.96263 0.01870 0.00000 0.00000 0.00000 - C 3.02749 3.79910 10.58329 -0.02889 0.03737 -0.02216 -112.12328 580.47463 159.18789 -0.01366 0.00000 0.00000 0.00000 - C 4.43014 3.82274 10.36707 0.00049 0.00927 0.01436 654.95609 320.33486 -182.82582 -0.01063 0.00000 0.00000 0.00000 - C 1.98877 -0.15595 -0.41547 -0.02515 0.00007 -0.01032 -2.70313 -420.67716 -846.43278 -0.01947 0.00000 0.00000 0.00000 - C 4.81219 -0.13997 -0.38727 0.01603 0.05936 -0.00218 -564.54928 -327.78722 -96.33831 -0.00360 0.00000 0.00000 0.00000 - C 2.67097 1.11831 -0.41269 0.02864 -0.05742 0.00053 -292.34335 1288.63332 -1142.33827 0.01635 0.00000 0.00000 0.00000 - C 4.09637 1.12572 -0.36526 0.00085 -0.00430 -0.00591 -6.81977 -611.11849 -1117.39491 -0.01975 0.00000 0.00000 0.00000 - C 6.53508 0.12358 10.34618 0.03435 0.01704 0.00814 429.64147 979.57041 734.14475 0.00647 0.00000 0.00000 0.00000 - C 0.87469 0.16234 10.66260 -0.01779 0.00487 -0.02564 195.66282 -820.00337 372.02291 0.00176 0.00000 0.00000 0.00000 - C 7.25051 1.37766 10.34728 -0.00040 -0.01443 0.01633 -51.87842 664.69681 -833.53380 -0.00235 0.00000 0.00000 0.00000 - C 0.14382 1.39700 10.53326 0.00174 -0.01278 -0.00283 502.33717 -115.88275 -423.65530 -0.00835 0.00000 0.00000 0.00000 - C 2.00094 2.30322 -0.49564 -0.04995 0.01364 0.00474 933.72693 241.15603 185.72902 0.01249 0.00000 0.00000 0.00000 - C 4.77157 2.39042 -0.39085 0.04384 -0.05449 0.00542 -589.51893 131.46317 -779.64621 0.00519 0.00000 0.00000 0.00000 - C 2.68262 3.51651 -0.41785 0.01358 0.04916 0.00633 -430.47221 -473.12618 702.68851 -0.00699 0.00000 0.00000 0.00000 - C 4.12202 3.60907 -0.35273 -0.04946 -0.03994 -0.00722 400.91694 -401.73866 550.08326 0.02527 0.00000 0.00000 0.00000 - C 6.52439 2.58966 10.36175 0.05385 0.01427 -0.00931 492.07777 78.14585 -374.89259 0.00893 0.00000 0.00000 0.00000 - C 0.85735 2.61772 10.54708 0.00380 -0.00691 0.00378 -355.40447 314.63362 7.30182 0.00831 0.00000 0.00000 0.00000 - C 7.28452 3.82792 10.44301 -0.02693 -0.00382 -0.00961 903.93983 -155.50814 -298.11227 -0.01750 0.00000 0.00000 0.00000 - C 0.18583 3.84709 10.52273 -0.02428 0.00350 0.01060 672.51328 -607.37911 1502.33558 0.00557 0.00000 0.00000 0.00000 -32 -time= 646.000 (fs) Energy= -186.54845 (Hartree) Temperature= 555.236 (Given Temp.= 617.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23968 -0.14631 -0.49792 -0.01380 -0.01700 0.00993 155.20691 953.47680 369.29428 0.00419 0.00000 0.00000 0.00000 - C 0.54265 -0.19049 -0.50310 0.01862 0.02041 -0.00730 296.53937 -303.19788 601.74228 -0.00248 0.00000 0.00000 0.00000 - C 6.93686 1.05267 -0.52424 -0.01212 0.04165 -0.00140 -228.16672 -1639.64369 154.78020 -0.00053 0.00000 0.00000 0.00000 - C -0.16630 1.06049 -0.62910 0.00322 -0.01995 0.02489 -117.42265 1066.84389 296.06529 0.00238 0.00000 0.00000 0.00000 - C 2.26857 0.15315 10.57815 0.04893 -0.00709 0.01252 284.46660 -79.50621 -78.37837 -0.00314 0.00000 0.00000 0.00000 - C 5.13221 0.16055 10.39270 -0.00601 -0.02167 -0.01804 -826.82890 -434.80200 315.48293 0.00255 0.00000 0.00000 0.00000 - C 3.00195 1.39722 10.51629 -0.00863 -0.02388 -0.01237 456.46586 -50.53091 -396.34822 -0.00689 0.00000 0.00000 0.00000 - C 4.42486 1.38749 10.32126 -0.01663 -0.01611 0.01896 326.09471 -444.23159 756.87825 -0.00004 0.00000 0.00000 0.00000 - C 6.20540 2.32384 -0.41961 0.01189 -0.01318 -0.01484 -643.33579 873.58498 -382.12800 -0.01762 0.00000 0.00000 0.00000 - C 0.53632 2.26328 -0.53780 0.02489 0.03061 -0.00132 -1177.25004 -267.38839 1073.48498 -0.01468 0.00000 0.00000 0.00000 - C 6.94656 3.53109 -0.49002 -0.01801 -0.00100 0.00364 67.88578 -95.42533 349.23061 0.01031 0.00000 0.00000 0.00000 - C -0.16670 3.51114 -0.48658 0.01233 -0.01090 -0.00859 -770.99651 -57.49486 -439.37990 0.00822 0.00000 0.00000 0.00000 - C 2.26962 2.60393 10.54797 0.02350 0.00341 0.00687 173.74190 478.37221 -1550.05687 0.01333 0.00000 0.00000 0.00000 - C 5.14143 2.58064 10.27595 -0.01491 0.03345 0.01004 -755.34041 -747.76998 971.66623 0.01422 0.00000 0.00000 0.00000 - C 3.02512 3.80665 10.58400 -0.02218 0.03166 -0.02470 -236.90401 755.46963 71.23250 -0.01250 0.00000 0.00000 0.00000 - C 4.43691 3.82643 10.36579 -0.01066 0.00095 0.01677 677.38175 369.24875 -128.07791 -0.01007 0.00000 0.00000 0.00000 - C 1.98769 -0.16029 -0.42462 -0.02478 0.00741 -0.00710 -108.35255 -433.43549 -915.92251 -0.02126 0.00000 0.00000 0.00000 - C 4.80704 -0.14086 -0.38836 0.02113 0.05749 -0.00251 -514.77184 -88.72993 -108.33803 -0.00624 0.00000 0.00000 0.00000 - C 2.66916 1.12919 -0.42445 0.03341 -0.07535 0.00206 -181.16165 1087.61851 -1175.48367 0.01612 0.00000 0.00000 0.00000 - C 4.09634 1.11924 -0.37703 -0.00297 0.00217 -0.00504 -3.46459 -648.14627 -1176.82774 -0.01940 0.00000 0.00000 0.00000 - C 6.54095 0.13440 10.35409 0.02590 0.00525 0.00556 587.26812 1081.59108 791.31555 0.00072 0.00000 0.00000 0.00000 - C 0.87597 0.15409 10.66536 -0.01510 0.01344 -0.02531 127.08705 -825.01951 276.07828 -0.00078 0.00000 0.00000 0.00000 - C 7.24996 1.38391 10.33937 0.00762 -0.01895 0.01930 -55.16237 624.81475 -790.72506 0.00349 0.00000 0.00000 0.00000 - C 0.14908 1.39527 10.52877 -0.00234 -0.01406 -0.00272 525.27905 -173.13075 -448.55553 -0.01255 0.00000 0.00000 0.00000 - C 2.00847 2.30628 -0.49352 -0.06802 0.01417 0.00445 753.06712 305.93416 211.54694 0.01373 0.00000 0.00000 0.00000 - C 4.76733 2.38949 -0.39866 0.04821 -0.05768 0.00641 -423.76604 -93.23132 -780.98471 0.00807 0.00000 0.00000 0.00000 - C 2.67875 3.51369 -0.41034 0.02170 0.05459 0.00437 -386.81146 -281.40504 751.24985 -0.00525 0.00000 0.00000 0.00000 - C 4.12408 3.60325 -0.34735 -0.05590 -0.03344 -0.00845 205.73940 -581.92479 537.03176 0.02443 0.00000 0.00000 0.00000 - C 6.53173 2.59107 10.35749 0.03974 0.01741 -0.00932 733.52202 140.50824 -425.47994 0.00852 0.00000 0.00000 0.00000 - C 0.85385 2.62067 10.54731 0.01489 -0.01699 0.00314 -350.48816 295.43796 23.52400 0.01114 0.00000 0.00000 0.00000 - C 7.29271 3.82616 10.43954 -0.03268 0.00342 -0.00680 819.00077 -176.35310 -347.60502 -0.01996 0.00000 0.00000 0.00000 - C 0.19174 3.84097 10.53867 -0.03115 0.00966 0.00575 591.47728 -611.53391 1593.68757 0.01197 0.00000 0.00000 0.00000 -32 -time= 647.000 (fs) Energy= -186.54338 (Hartree) Temperature= 563.624 (Given Temp.= 617.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.24070 -0.13718 -0.49369 -0.02196 -0.03636 0.00952 102.15365 912.36765 422.87377 0.00738 0.00000 0.00000 0.00000 - C 0.54649 -0.19276 -0.49719 0.01147 0.02394 -0.01070 384.17457 -227.08882 590.37447 -0.00577 0.00000 0.00000 0.00000 - C 6.93399 1.03750 -0.52270 -0.00675 0.06955 -0.00190 -286.34855 -1516.79050 153.95516 0.00096 0.00000 0.00000 0.00000 - C -0.16737 1.07066 -0.62500 0.00089 -0.03863 0.02555 -107.64790 1016.96736 410.17200 0.00258 0.00000 0.00000 0.00000 - C 2.27356 0.15203 10.57787 0.04237 -0.00366 0.01263 499.01759 -111.81169 -28.11766 -0.00043 0.00000 0.00000 0.00000 - C 5.12343 0.15516 10.39520 0.01499 -0.01587 -0.01715 -878.35034 -539.64321 249.89815 0.00350 0.00000 0.00000 0.00000 - C 3.00630 1.39569 10.51168 -0.01351 -0.01904 -0.01195 434.69877 -152.44217 -460.76032 -0.00841 0.00000 0.00000 0.00000 - C 4.42753 1.38223 10.32987 -0.02256 -0.01451 0.01759 266.58718 -526.01192 860.73706 0.00550 0.00000 0.00000 0.00000 - C 6.19927 2.33230 -0.42418 0.01631 -0.02564 -0.01412 -613.83991 846.00284 -456.46800 -0.02122 0.00000 0.00000 0.00000 - C 0.52522 2.26181 -0.52678 0.03610 0.03826 -0.00402 -1110.12720 -147.29689 1102.20057 -0.01412 0.00000 0.00000 0.00000 - C 6.94651 3.53007 -0.48627 -0.02427 0.00418 0.00231 -5.62798 -102.64617 375.78269 0.01048 0.00000 0.00000 0.00000 - C -0.17414 3.51008 -0.49148 0.01919 -0.00802 -0.00457 -743.72770 -105.08746 -489.25687 0.00968 0.00000 0.00000 0.00000 - C 2.27240 2.60901 10.53227 0.02157 -0.00000 0.01093 277.96656 507.92498 -1570.30622 0.00838 0.00000 0.00000 0.00000 - C 5.13301 2.57433 10.28640 0.00369 0.04093 0.00773 -842.00055 -631.02801 1044.86976 0.00873 0.00000 0.00000 0.00000 - C 3.02175 3.81578 10.58370 -0.01418 0.02390 -0.02683 -337.60620 912.49021 -30.09628 -0.01076 0.00000 0.00000 0.00000 - C 4.44345 3.83028 10.36517 -0.02211 -0.00804 0.01878 654.11569 384.99567 -61.56491 -0.00864 0.00000 0.00000 0.00000 - C 1.98553 -0.16445 -0.43437 -0.02269 0.01461 -0.00372 -215.89269 -416.06597 -974.71766 -0.02168 0.00000 0.00000 0.00000 - C 4.80262 -0.13936 -0.38958 0.02361 0.04998 -0.00260 -442.38434 149.91517 -122.17992 -0.00912 0.00000 0.00000 0.00000 - C 2.66869 1.13725 -0.43649 0.03459 -0.08740 0.00317 -46.59653 805.71505 -1204.05550 0.01480 0.00000 0.00000 0.00000 - C 4.09618 1.11264 -0.38938 -0.00590 0.00823 -0.00408 -16.04476 -659.60065 -1235.24998 -0.01733 0.00000 0.00000 0.00000 - C 6.54810 0.14578 10.36249 0.01551 -0.00719 0.00267 714.72376 1138.03234 839.97923 -0.00510 0.00000 0.00000 0.00000 - C 0.87664 0.14615 10.66715 -0.01074 0.02119 -0.02470 67.69448 -794.76802 178.67861 -0.00371 0.00000 0.00000 0.00000 - C 7.24971 1.38956 10.33203 0.01591 -0.02255 0.02201 -24.93238 565.09580 -734.64737 0.00952 0.00000 0.00000 0.00000 - C 0.15440 1.39289 10.52403 -0.00598 -0.01478 -0.00255 532.12725 -237.65849 -474.08125 -0.01605 0.00000 0.00000 0.00000 - C 2.01338 2.31003 -0.49115 -0.08026 0.01260 0.00468 491.27421 375.19267 237.12209 0.01367 0.00000 0.00000 0.00000 - C 4.76499 2.38610 -0.40645 0.04947 -0.05751 0.00728 -234.73884 -338.45210 -778.72345 0.01060 0.00000 0.00000 0.00000 - C 2.67567 3.51308 -0.40240 0.02731 0.05638 0.00219 -307.95828 -61.04345 793.64795 -0.00277 0.00000 0.00000 0.00000 - C 4.12385 3.59584 -0.34217 -0.05726 -0.02415 -0.00967 -22.53714 -740.87330 518.74952 0.02185 0.00000 0.00000 0.00000 - C 6.54097 2.59325 10.35271 0.02295 0.01979 -0.00900 923.75963 218.08983 -477.99294 0.00766 0.00000 0.00000 0.00000 - C 0.85086 2.62301 10.54769 0.02580 -0.02642 0.00229 -299.11274 233.48120 37.60304 0.01347 0.00000 0.00000 0.00000 - C 7.29979 3.82448 10.43566 -0.03641 0.01071 -0.00359 707.75237 -167.57475 -387.04855 -0.02165 0.00000 0.00000 0.00000 - C 0.19653 3.83507 10.55535 -0.03703 0.01549 0.00081 479.42830 -590.38719 1668.62282 0.01799 0.00000 0.00000 0.00000 -32 -time= 648.000 (fs) Energy= -186.53730 (Hartree) Temperature= 561.564 (Given Temp.= 617.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.24083 -0.12929 -0.48892 -0.02966 -0.05388 0.00901 13.17276 789.14956 476.67846 0.01059 0.00000 0.00000 0.00000 - C 0.55094 -0.19410 -0.49155 0.00284 0.02590 -0.01385 444.78400 -133.86535 564.66116 -0.00881 0.00000 0.00000 0.00000 - C 6.93075 1.02477 -0.52119 0.00055 0.09394 -0.00256 -323.98588 -1273.69067 151.11066 0.00250 0.00000 0.00000 0.00000 - C -0.16845 1.07954 -0.61969 -0.00170 -0.05453 0.02577 -107.40713 887.57410 530.92565 0.00217 0.00000 0.00000 0.00000 - C 2.28049 0.15072 10.57811 0.03230 0.00060 0.01239 693.18596 -130.78995 24.15086 0.00237 0.00000 0.00000 0.00000 - C 5.11499 0.14892 10.39706 0.03513 -0.00826 -0.01579 -843.80401 -623.80212 186.07058 0.00446 0.00000 0.00000 0.00000 - C 3.01022 1.39332 10.50643 -0.01730 -0.01332 -0.01119 391.98916 -237.36063 -525.75870 -0.00929 0.00000 0.00000 0.00000 - C 4.42933 1.37619 10.33950 -0.02674 -0.01166 0.01580 180.40027 -604.00010 962.62742 0.01046 0.00000 0.00000 0.00000 - C 6.19361 2.33996 -0.42948 0.02020 -0.03649 -0.01304 -565.21009 765.65985 -530.42967 -0.02350 0.00000 0.00000 0.00000 - C 0.51528 2.26190 -0.51557 0.04517 0.04376 -0.00669 -994.40176 8.70084 1121.10996 -0.01221 0.00000 0.00000 0.00000 - C 6.94543 3.52918 -0.48229 -0.02875 0.00901 0.00096 -107.80077 -88.40414 397.77074 0.00991 0.00000 0.00000 0.00000 - C -0.18101 3.50866 -0.49672 0.02491 -0.00373 -0.00049 -687.19757 -142.17522 -524.17885 0.01029 0.00000 0.00000 0.00000 - C 2.27617 2.61425 10.51652 0.01847 -0.00343 0.01488 377.59243 524.36504 -1575.09021 0.00277 0.00000 0.00000 0.00000 - C 5.12447 2.56954 10.29751 0.02122 0.04601 0.00517 -853.77935 -479.49716 1111.30985 0.00256 0.00000 0.00000 0.00000 - C 3.01766 3.82620 10.58227 -0.00525 0.01410 -0.02844 -408.14483 1042.46452 -143.65645 -0.00848 0.00000 0.00000 0.00000 - C 4.44928 3.83391 10.36533 -0.03297 -0.01718 0.02030 582.37466 363.69057 15.47295 -0.00644 0.00000 0.00000 0.00000 - C 1.98235 -0.16813 -0.44459 -0.01870 0.02135 -0.00025 -318.21265 -368.13500 -1021.78223 -0.02059 0.00000 0.00000 0.00000 - C 4.79904 -0.13571 -0.39095 0.02366 0.03746 -0.00244 -357.52391 364.77571 -136.93490 -0.01187 0.00000 0.00000 0.00000 - C 2.66966 1.14189 -0.44879 0.03143 -0.09213 0.00387 97.22822 464.58802 -1229.60063 0.01235 0.00000 0.00000 0.00000 - C 4.09576 1.10618 -0.40231 -0.00776 0.01367 -0.00296 -41.38725 -646.38729 -1292.22592 -0.01356 0.00000 0.00000 0.00000 - C 6.55613 0.15723 10.37128 0.00426 -0.01968 -0.00046 803.00711 1144.68401 878.54193 -0.01060 0.00000 0.00000 0.00000 - C 0.87689 0.13883 10.66795 -0.00523 0.02767 -0.02380 24.73388 -731.46289 80.82097 -0.00678 0.00000 0.00000 0.00000 - C 7.25012 1.39445 10.32537 0.02370 -0.02484 0.02435 41.09065 488.65901 -665.83194 0.01526 0.00000 0.00000 0.00000 - C 0.15964 1.38982 10.51903 -0.00885 -0.01484 -0.00229 524.22984 -307.45619 -499.99485 -0.01864 0.00000 0.00000 0.00000 - C 2.01508 2.31443 -0.48851 -0.08576 0.00847 0.00529 169.94493 440.29287 264.60162 0.01197 0.00000 0.00000 0.00000 - C 4.76464 2.38019 -0.41418 0.04719 -0.05358 0.00808 -34.51166 -591.04548 -773.20720 0.01257 0.00000 0.00000 0.00000 - C 2.67364 3.51482 -0.39412 0.02979 0.05400 -0.00027 -203.20830 173.85154 828.66108 0.00047 0.00000 0.00000 0.00000 - C 4.12121 3.58718 -0.33722 -0.05353 -0.01321 -0.01094 -263.86005 -866.33766 495.05945 0.01772 0.00000 0.00000 0.00000 - C 6.55147 2.59633 10.34740 0.00533 0.02100 -0.00823 1050.08312 308.31300 -531.14549 0.00650 0.00000 0.00000 0.00000 - C 0.84885 2.62431 10.54818 0.03551 -0.03412 0.00122 -200.42185 130.04153 48.59300 0.01515 0.00000 0.00000 0.00000 - C 7.30557 3.82320 10.43152 -0.03809 0.01765 -0.00005 577.68328 -127.98893 -414.51824 -0.02243 0.00000 0.00000 0.00000 - C 0.19993 3.82962 10.57261 -0.04122 0.02024 -0.00409 339.35678 -544.41139 1726.18891 0.02310 0.00000 0.00000 0.00000 -32 -time= 649.000 (fs) Energy= -186.53177 (Hartree) Temperature= 558.437 (Given Temp.= 616.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23972 -0.12341 -0.48362 -0.03549 -0.06693 0.00835 -111.07369 588.72182 530.36749 0.01335 0.00000 0.00000 0.00000 - C 0.55565 -0.19439 -0.48630 -0.00696 0.02635 -0.01670 471.36136 -29.41368 525.16472 -0.01136 0.00000 0.00000 0.00000 - C 6.92743 1.01556 -0.51973 0.00783 0.11224 -0.00327 -332.35577 -920.86352 145.42743 0.00362 0.00000 0.00000 0.00000 - C -0.16963 1.08642 -0.61312 -0.00380 -0.06602 0.02560 -118.12958 687.66288 656.83874 0.00125 0.00000 0.00000 0.00000 - C 2.28901 0.14940 10.57888 0.01928 0.00573 0.01179 851.75379 -132.55810 77.13570 0.00520 0.00000 0.00000 0.00000 - C 5.10775 0.14213 10.39832 0.05289 0.00068 -0.01398 -723.99355 -679.07173 125.92502 0.00539 0.00000 0.00000 0.00000 - C 3.01354 1.39031 10.50053 -0.01983 -0.00706 -0.01009 332.18167 -301.17120 -590.00978 -0.00948 0.00000 0.00000 0.00000 - C 4.43007 1.36946 10.35011 -0.02844 -0.00742 0.01354 73.96613 -672.91791 1060.84090 0.01445 0.00000 0.00000 0.00000 - C 6.18862 2.34633 -0.43551 0.02379 -0.04550 -0.01166 -498.96794 637.56483 -602.63816 -0.02420 0.00000 0.00000 0.00000 - C 0.50691 2.26383 -0.50427 0.05174 0.04598 -0.00935 -837.35988 192.92410 1130.03082 -0.00922 0.00000 0.00000 0.00000 - C 6.94311 3.52865 -0.47814 -0.03100 0.01309 -0.00037 -232.17958 -53.45191 415.01766 0.00883 0.00000 0.00000 0.00000 - C -0.18706 3.50704 -0.50215 0.02889 0.00174 0.00361 -605.19033 -162.52722 -543.41676 0.01017 0.00000 0.00000 0.00000 - C 2.28085 2.61952 10.50087 0.01443 -0.00672 0.01856 467.65700 527.23946 -1564.36222 -0.00316 0.00000 0.00000 0.00000 - C 5.11655 2.56652 10.30921 0.03607 0.04800 0.00242 -792.75973 -301.93580 1169.78457 -0.00391 0.00000 0.00000 0.00000 - C 3.01323 3.83756 10.57959 0.00428 0.00229 -0.02942 -443.67049 1136.09104 -267.81531 -0.00572 0.00000 0.00000 0.00000 - C 4.45391 3.83695 10.36634 -0.04230 -0.02563 0.02123 462.98164 303.46896 101.39531 -0.00365 0.00000 0.00000 0.00000 - C 1.97828 -0.17103 -0.45515 -0.01283 0.02737 0.00321 -407.32119 -290.53795 -1056.41104 -0.01802 0.00000 0.00000 0.00000 - C 4.79634 -0.13037 -0.39246 0.02182 0.02113 -0.00207 -269.90646 534.23610 -151.62544 -0.01408 0.00000 0.00000 0.00000 - C 2.67199 1.14282 -0.46132 0.02373 -0.08915 0.00433 232.49191 92.71752 -1253.75637 0.00889 0.00000 0.00000 0.00000 - C 4.09501 1.10008 -0.41578 -0.00843 0.01821 -0.00174 -75.39313 -610.23931 -1347.14957 -0.00828 0.00000 0.00000 0.00000 - C 6.56460 0.16822 10.38033 -0.00687 -0.03149 -0.00369 847.36723 1099.71382 905.67843 -0.01539 0.00000 0.00000 0.00000 - C 0.87693 0.13244 10.66779 0.00064 0.03242 -0.02258 3.55107 -639.28922 -16.43782 -0.00970 0.00000 0.00000 0.00000 - C 7.25154 1.39845 10.31951 0.03017 -0.02551 0.02625 142.01211 400.36522 -585.36275 0.02023 0.00000 0.00000 0.00000 - C 0.16468 1.38602 10.51377 -0.01069 -0.01419 -0.00190 504.29439 -379.95605 -526.00605 -0.02011 0.00000 0.00000 0.00000 - C 2.01323 2.31934 -0.48555 -0.08431 0.00210 0.00618 -184.87482 490.40438 295.63263 0.00855 0.00000 0.00000 0.00000 - C 4.76627 2.37183 -0.42183 0.04126 -0.04591 0.00888 162.66803 -835.71507 -764.64457 0.01376 0.00000 0.00000 0.00000 - C 2.67279 3.51889 -0.38557 0.02872 0.04738 -0.00302 -84.73898 406.53175 854.93694 0.00435 0.00000 0.00000 0.00000 - C 4.11624 3.57768 -0.33256 -0.04509 -0.00210 -0.01234 -497.56280 -950.39061 465.48620 0.01239 0.00000 0.00000 0.00000 - C 6.56254 2.60040 10.34157 -0.01158 0.02067 -0.00698 1107.07984 406.75059 -583.14134 0.00510 0.00000 0.00000 0.00000 - C 0.84828 2.62422 10.54873 0.04299 -0.03896 0.00005 -57.82867 -9.04791 55.42761 0.01605 0.00000 0.00000 0.00000 - C 7.30993 3.82262 10.42724 -0.03782 0.02389 0.00369 436.63129 -58.02629 -428.30146 -0.02209 0.00000 0.00000 0.00000 - C 0.20170 3.82485 10.59027 -0.04302 0.02328 -0.00898 177.30914 -477.27898 1765.98846 0.02679 0.00000 0.00000 0.00000 -32 -time= 650.000 (fs) Energy= -186.52806 (Hartree) Temperature= 564.208 (Given Temp.= 616.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23708 -0.12013 -0.47778 -0.03794 -0.07305 0.00746 -264.02647 327.11961 583.35617 0.01524 0.00000 0.00000 0.00000 - C 0.56023 -0.19359 -0.48157 -0.01743 0.02556 -0.01909 457.93481 80.36791 472.66976 -0.01318 0.00000 0.00000 0.00000 - C 6.92432 1.01076 -0.51837 0.01319 0.12195 -0.00385 -310.59618 -479.91828 136.60679 0.00390 0.00000 0.00000 0.00000 - C -0.17101 1.09075 -0.60525 -0.00468 -0.07190 0.02514 -138.08042 433.18569 786.56148 -0.00006 0.00000 0.00000 0.00000 - C 2.29862 0.14827 10.58017 0.00419 0.01162 0.01077 961.40837 -112.93072 129.34345 0.00796 0.00000 0.00000 0.00000 - C 5.10249 0.13514 10.39903 0.06684 0.00996 -0.01172 -525.97131 -699.02051 71.42800 0.00613 0.00000 0.00000 0.00000 - C 3.01614 1.38690 10.49400 -0.02100 -0.00054 -0.00868 259.94866 -340.96314 -652.18191 -0.00897 0.00000 0.00000 0.00000 - C 4.42964 1.36220 10.36164 -0.02721 -0.00175 0.01085 -43.10679 -726.68121 1153.44341 0.01724 0.00000 0.00000 0.00000 - C 6.18447 2.35101 -0.44223 0.02727 -0.05253 -0.01005 -415.72099 467.68325 -671.83172 -0.02319 0.00000 0.00000 0.00000 - C 0.50043 2.26775 -0.49298 0.05539 0.04407 -0.01203 -647.94669 392.70424 1128.73247 -0.00553 0.00000 0.00000 0.00000 - C 6.93940 3.52865 -0.47386 -0.03080 0.01609 -0.00163 -370.29306 -0.19412 427.46676 0.00750 0.00000 0.00000 0.00000 - C -0.19210 3.50543 -0.50762 0.03073 0.00805 0.00765 -504.05048 -160.66430 -546.42920 0.00949 0.00000 0.00000 0.00000 - C 2.28629 2.62469 10.48549 0.00968 -0.00982 0.02192 544.00439 516.69987 -1538.79935 -0.00903 0.00000 0.00000 0.00000 - C 5.10987 2.56542 10.32140 0.04730 0.04654 -0.00050 -667.74102 -110.26203 1219.26776 -0.01026 0.00000 0.00000 0.00000 - C 3.00882 3.84940 10.57558 0.01397 -0.01118 -0.02973 -440.59095 1183.84760 -400.42413 -0.00254 0.00000 0.00000 0.00000 - C 4.45691 3.83901 10.36828 -0.04915 -0.03240 0.02160 300.69421 205.92618 194.12527 -0.00054 0.00000 0.00000 0.00000 - C 1.97353 -0.17289 -0.46594 -0.00532 0.03234 0.00655 -474.92926 -185.20953 -1078.33223 -0.01418 0.00000 0.00000 0.00000 - C 4.79447 -0.12396 -0.39412 0.01861 0.00268 -0.00154 -187.26465 641.00260 -165.37322 -0.01538 0.00000 0.00000 0.00000 - C 2.67539 1.14003 -0.47410 0.01209 -0.07933 0.00475 340.03941 -278.96535 -1277.56235 0.00464 0.00000 0.00000 0.00000 - C 4.09388 1.09454 -0.42977 -0.00793 0.02169 -0.00046 -113.38526 -554.14862 -1399.63369 -0.00194 0.00000 0.00000 0.00000 - C 6.57307 0.17826 10.38954 -0.01708 -0.04189 -0.00701 846.92216 1004.24843 920.61165 -0.01921 0.00000 0.00000 0.00000 - C 0.87699 0.12720 10.66667 0.00624 0.03508 -0.02106 6.36424 -524.45340 -111.83803 -0.01221 0.00000 0.00000 0.00000 - C 7.25428 1.40152 10.31457 0.03457 -0.02442 0.02762 273.58355 306.56141 -494.61255 0.02400 0.00000 0.00000 0.00000 - C 0.16944 1.38149 10.50825 -0.01143 -0.01274 -0.00138 476.25909 -452.36985 -551.60151 -0.02032 0.00000 0.00000 0.00000 - C 2.00778 2.32450 -0.48223 -0.07649 -0.00559 0.00712 -545.52624 515.71635 331.58293 0.00364 0.00000 0.00000 0.00000 - C 4.76968 2.36127 -0.42936 0.03203 -0.03495 0.00967 341.58654 -1056.77730 -752.91274 0.01405 0.00000 0.00000 0.00000 - C 2.67312 3.52508 -0.37686 0.02394 0.03693 -0.00607 33.13913 619.34830 871.00212 0.00865 0.00000 0.00000 0.00000 - C 4.10920 3.56776 -0.32827 -0.03276 0.00795 -0.01385 -703.84164 -991.10400 429.30286 0.00635 0.00000 0.00000 0.00000 - C 6.57349 2.60547 10.33525 -0.02658 0.01842 -0.00524 1095.53885 507.29657 -632.01125 0.00347 0.00000 0.00000 0.00000 - C 0.84949 2.62249 10.54931 0.04747 -0.04013 -0.00112 120.94327 -173.11379 57.55304 0.01610 0.00000 0.00000 0.00000 - C 7.31286 3.82302 10.42297 -0.03585 0.02910 0.00755 292.29565 40.47674 -427.09429 -0.02043 0.00000 0.00000 0.00000 - C 0.20172 3.82090 10.60815 -0.04188 0.02412 -0.01387 2.40907 -395.40859 1787.58425 0.02861 0.00000 0.00000 0.00000 -32 -time= 651.000 (fs) Energy= -186.52669 (Hartree) Temperature= 585.915 (Given Temp.= 616.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.23276 -0.11982 -0.47144 -0.03598 -0.07078 0.00618 -432.56263 31.08949 634.63960 0.01602 0.00000 0.00000 0.00000 - C 0.56423 -0.19168 -0.47748 -0.02794 0.02370 -0.02095 400.26318 190.57624 408.53675 -0.01414 0.00000 0.00000 0.00000 - C 6.92167 1.01092 -0.51712 0.01514 0.12152 -0.00413 -265.73484 16.52559 125.10055 0.00302 0.00000 0.00000 0.00000 - C -0.17263 1.09220 -0.59606 -0.00408 -0.07149 0.02440 -162.47234 145.60825 919.14323 -0.00157 0.00000 0.00000 0.00000 - C 2.30874 0.14759 10.58196 -0.01188 0.01786 0.00936 1011.83006 -67.91881 179.05450 0.01053 0.00000 0.00000 0.00000 - C 5.09987 0.12833 10.39928 0.07607 0.01857 -0.00915 -262.82735 -680.97752 24.60273 0.00647 0.00000 0.00000 0.00000 - C 3.01795 1.38335 10.48690 -0.02080 0.00595 -0.00697 180.49094 -354.84717 -710.90365 -0.00781 0.00000 0.00000 0.00000 - C 4.42805 1.35461 10.37402 -0.02295 0.00500 0.00768 -158.98861 -758.80058 1238.42412 0.01878 0.00000 0.00000 0.00000 - C 6.18131 2.35364 -0.44960 0.03062 -0.05727 -0.00820 -315.22542 262.74501 -736.95838 -0.02051 0.00000 0.00000 0.00000 - C 0.49606 2.27367 -0.48181 0.05589 0.03770 -0.01471 -437.12371 591.40864 1116.68208 -0.00150 0.00000 0.00000 0.00000 - C 6.93428 3.52932 -0.46951 -0.02816 0.01775 -0.00287 -512.41839 67.47727 435.20224 0.00615 0.00000 0.00000 0.00000 - C -0.19602 3.50411 -0.51295 0.03021 0.01480 0.01160 -392.01335 -132.29248 -532.84118 0.00838 0.00000 0.00000 0.00000 - C 2.29232 2.62962 10.47050 0.00455 -0.01269 0.02493 603.26336 493.01289 -1499.05451 -0.01445 0.00000 0.00000 0.00000 - C 5.10495 2.56623 10.33399 0.05455 0.04162 -0.00340 -491.61079 81.67171 1258.75956 -0.01610 0.00000 0.00000 0.00000 - C 3.00485 3.86118 10.57019 0.02326 -0.02563 -0.02929 -396.85278 1177.23067 -539.06225 0.00097 0.00000 0.00000 0.00000 - C 4.45796 3.83978 10.37120 -0.05271 -0.03641 0.02137 104.27946 76.71725 291.61325 0.00263 0.00000 0.00000 0.00000 - C 1.96839 -0.17344 -0.47681 0.00336 0.03587 0.00975 -513.49978 -55.51309 -1087.52636 -0.00942 0.00000 0.00000 0.00000 - C 4.79332 -0.11722 -0.39589 0.01449 -0.01617 -0.00093 -115.39638 674.15005 -177.44107 -0.01557 0.00000 0.00000 0.00000 - C 2.67941 1.13381 -0.48711 -0.00219 -0.06427 0.00533 402.47048 -622.05357 -1301.13054 -0.00004 0.00000 0.00000 0.00000 - C 4.09237 1.08972 -0.44427 -0.00639 0.02378 0.00082 -150.59778 -481.82424 -1449.27715 0.00487 0.00000 0.00000 0.00000 - C 6.58111 0.18689 10.39877 -0.02585 -0.05005 -0.01026 803.98236 862.36179 922.56182 -0.02180 0.00000 0.00000 0.00000 - C 0.87732 0.12325 10.66463 0.01093 0.03540 -0.01921 32.84114 -394.80043 -204.19585 -0.01406 0.00000 0.00000 0.00000 - C 7.25856 1.40366 10.31061 0.03628 -0.02163 0.02853 428.28075 214.34847 -395.29282 0.02625 0.00000 0.00000 0.00000 - C 0.17389 1.37628 10.50249 -0.01092 -0.01044 -0.00073 444.44191 -521.33971 -576.19889 -0.01919 0.00000 0.00000 0.00000 - C 1.99892 2.32959 -0.47850 -0.06340 -0.01325 0.00793 -885.77028 509.81723 372.85317 -0.00228 0.00000 0.00000 0.00000 - C 4.77456 2.34887 -0.43674 0.02012 -0.02158 0.01049 487.91481 -1239.76095 -737.87871 0.01341 0.00000 0.00000 0.00000 - C 2.67447 3.53304 -0.36810 0.01560 0.02356 -0.00938 134.94066 795.76623 875.23112 0.01303 0.00000 0.00000 0.00000 - C 4.10054 3.55785 -0.32441 -0.01747 0.01612 -0.01539 -865.58947 -991.44503 385.75201 0.00014 0.00000 0.00000 0.00000 - C 6.58371 2.61149 10.32850 -0.03881 0.01416 -0.00312 1021.14680 602.06036 -675.58230 0.00158 0.00000 0.00000 0.00000 - C 0.85273 2.61901 10.54985 0.04847 -0.03739 -0.00219 324.66437 -347.76114 54.83177 0.01528 0.00000 0.00000 0.00000 - C 7.31437 3.82467 10.41887 -0.03251 0.03293 0.01136 151.50233 164.22385 -409.89418 -0.01734 0.00000 0.00000 0.00000 - C 0.19999 3.81782 10.62605 -0.03759 0.02273 -0.01886 -173.62869 -307.45628 1790.24936 0.02826 0.00000 0.00000 0.00000 -32 -time= 652.000 (fs) Energy= -186.52730 (Hartree) Temperature= 624.997 (Given Temp.= 615.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.22677 -0.12248 -0.46461 -0.02963 -0.06020 0.00451 -598.74448 -265.51180 682.46022 0.01568 0.00000 0.00000 0.00000 - C 0.56720 -0.18871 -0.47414 -0.03762 0.02091 -0.02219 296.54178 296.81851 334.48168 -0.01421 0.00000 0.00000 0.00000 - C 6.91956 1.01620 -0.51600 0.01356 0.11089 -0.00399 -211.20255 528.16626 112.03429 0.00096 0.00000 0.00000 0.00000 - C -0.17448 1.09070 -0.58553 -0.00214 -0.06489 0.02336 -185.20201 -150.03177 1053.39512 -0.00311 0.00000 0.00000 0.00000 - C 2.31870 0.14764 10.58421 -0.02770 0.02370 0.00752 996.70000 4.85181 224.56837 0.01270 0.00000 0.00000 0.00000 - C 5.10035 0.12207 10.39915 0.07977 0.02542 -0.00632 48.06864 -626.31900 -13.01113 0.00618 0.00000 0.00000 0.00000 - C 3.01894 1.37993 10.47925 -0.01930 0.01218 -0.00502 99.21955 -342.03515 -764.67021 -0.00604 0.00000 0.00000 0.00000 - C 4.42544 1.34697 10.38716 -0.01583 0.01231 0.00413 -260.97163 -763.89739 1313.34636 0.01914 0.00000 0.00000 0.00000 - C 6.17934 2.35395 -0.45756 0.03365 -0.05939 -0.00616 -197.26512 30.94419 -796.81668 -0.01639 0.00000 0.00000 0.00000 - C 0.49388 2.28137 -0.47088 0.05317 0.02728 -0.01734 -217.09528 770.31413 1093.23775 0.00257 0.00000 0.00000 0.00000 - C 6.92780 3.53077 -0.46513 -0.02322 0.01781 -0.00412 -648.47363 144.46967 438.11222 0.00486 0.00000 0.00000 0.00000 - C -0.19881 3.50336 -0.51797 0.02743 0.02159 0.01537 -278.41738 -74.59609 -502.39669 0.00692 0.00000 0.00000 0.00000 - C 2.29876 2.63419 10.45604 -0.00068 -0.01526 0.02753 643.18311 456.62715 -1445.80276 -0.01905 0.00000 0.00000 0.00000 - C 5.10216 2.56883 10.34687 0.05786 0.03378 -0.00621 -279.08180 259.52763 1287.76359 -0.02105 0.00000 0.00000 0.00000 - C 3.00173 3.87227 10.56339 0.03138 -0.03997 -0.02811 -312.69408 1109.93813 -680.78746 0.00465 0.00000 0.00000 0.00000 - C 4.45682 3.83904 10.37511 -0.05231 -0.03680 0.02057 -113.81240 -73.77118 391.51257 0.00564 0.00000 0.00000 0.00000 - C 1.96322 -0.17251 -0.48765 0.01238 0.03755 0.01274 -517.02586 93.44169 -1083.92916 -0.00417 0.00000 0.00000 0.00000 - C 4.79273 -0.11092 -0.39777 0.00964 -0.03387 -0.00031 -58.40482 629.33903 -187.44083 -0.01465 0.00000 0.00000 0.00000 - C 2.68348 1.12467 -0.50034 -0.01743 -0.04597 0.00624 407.11528 -913.73331 -1323.46283 -0.00478 0.00000 0.00000 0.00000 - C 4.09054 1.08573 -0.45922 -0.00406 0.02421 0.00212 -182.64892 -398.38615 -1495.68118 0.01153 0.00000 0.00000 0.00000 - C 6.58834 0.19370 10.40788 -0.03271 -0.05533 -0.01342 722.94098 681.53525 911.14831 -0.02303 0.00000 0.00000 0.00000 - C 0.87812 0.12065 10.66171 0.01431 0.03328 -0.01700 79.96881 -259.52071 -292.02077 -0.01506 0.00000 0.00000 0.00000 - C 7.26452 1.40497 10.30773 0.03492 -0.01754 0.02891 595.62370 130.76253 -288.91313 0.02685 0.00000 0.00000 0.00000 - C 0.17803 1.37045 10.49650 -0.00929 -0.00724 0.00006 413.80979 -583.17972 -599.10656 -0.01672 0.00000 0.00000 0.00000 - C 1.98709 2.33431 -0.47431 -0.04639 -0.01976 0.00844 -1182.88870 471.63953 419.03195 -0.00850 0.00000 0.00000 0.00000 - C 4.78046 2.33514 -0.44393 0.00661 -0.00686 0.01128 589.31821 -1373.17311 -719.14554 0.01194 0.00000 0.00000 0.00000 - C 2.67652 3.54226 -0.35945 0.00434 0.00854 -0.01286 205.18634 922.24918 865.92615 0.01706 0.00000 0.00000 0.00000 - C 4.09086 3.54827 -0.32107 -0.00038 0.02217 -0.01695 -968.82026 -957.74902 334.29672 -0.00570 0.00000 0.00000 0.00000 - C 6.59264 2.61832 10.32138 -0.04785 0.00803 -0.00061 893.07005 682.32632 -711.93585 -0.00064 0.00000 0.00000 0.00000 - C 0.85813 2.61384 10.55033 0.04586 -0.03098 -0.00302 539.69435 -516.98123 47.49990 0.01364 0.00000 0.00000 0.00000 - C 7.31457 3.82775 10.41510 -0.02811 0.03499 0.01498 20.00554 308.38351 -376.22779 -0.01283 0.00000 0.00000 0.00000 - C 0.19661 3.81560 10.64378 -0.03031 0.01940 -0.02405 -337.69717 -222.44891 1772.53335 0.02562 0.00000 0.00000 0.00000 -32 -time= 653.000 (fs) Energy= -186.52871 (Hartree) Temperature= 676.665 (Given Temp.= 615.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.21933 -0.12776 -0.45736 -0.01995 -0.04305 0.00237 -743.93172 -527.80517 724.83946 0.01448 0.00000 0.00000 0.00000 - C 0.56868 -0.18476 -0.47161 -0.04547 0.01733 -0.02277 148.52132 394.96459 252.64376 -0.01348 0.00000 0.00000 0.00000 - C 6.91794 1.02633 -0.51501 0.00937 0.09145 -0.00341 -161.43556 1012.66597 99.09893 -0.00201 0.00000 0.00000 0.00000 - C -0.17649 1.08642 -0.57365 0.00058 -0.05281 0.02187 -200.55968 -428.06244 1187.79724 -0.00451 0.00000 0.00000 0.00000 - C 2.32785 0.14868 10.58685 -0.04190 0.02801 0.00534 914.45907 104.68225 263.89162 0.01423 0.00000 0.00000 0.00000 - C 5.10420 0.11666 10.39875 0.07761 0.02982 -0.00326 385.20208 -540.91732 -40.03515 0.00509 0.00000 0.00000 0.00000 - C 3.01915 1.37690 10.47113 -0.01664 0.01782 -0.00286 21.46306 -302.55873 -812.07992 -0.00376 0.00000 0.00000 0.00000 - C 4.42207 1.33959 10.40092 -0.00637 0.01949 0.00021 -336.48111 -738.34528 1375.81340 0.01844 0.00000 0.00000 0.00000 - C 6.17872 2.35177 -0.46607 0.03586 -0.05835 -0.00391 -62.50755 -217.74722 -850.09031 -0.01122 0.00000 0.00000 0.00000 - C 0.49388 2.29049 -0.46030 0.04728 0.01388 -0.01979 -0.95294 911.48942 1057.84815 0.00648 0.00000 0.00000 0.00000 - C 6.92011 3.53301 -0.46077 -0.01634 0.01599 -0.00533 -768.37908 224.33049 435.84186 0.00361 0.00000 0.00000 0.00000 - C -0.20053 3.50350 -0.52252 0.02268 0.02791 0.01888 -172.60666 13.64420 -455.03905 0.00509 0.00000 0.00000 0.00000 - C 2.30538 2.63827 10.44224 -0.00566 -0.01746 0.02972 662.42107 408.14243 -1379.69143 -0.02253 0.00000 0.00000 0.00000 - C 5.10171 2.57293 10.35993 0.05756 0.02371 -0.00884 -45.30859 410.50194 1305.87587 -0.02478 0.00000 0.00000 0.00000 - C 2.99981 3.88207 10.55516 0.03743 -0.05269 -0.02613 -191.45891 979.97842 -822.38215 0.00828 0.00000 0.00000 0.00000 - C 4.45344 3.83673 10.38003 -0.04749 -0.03315 0.01914 -337.69731 -231.07826 491.46928 0.00834 0.00000 0.00000 0.00000 - C 1.95839 -0.16996 -0.49833 0.02065 0.03697 0.01548 -482.70524 254.56013 -1067.57630 0.00111 0.00000 0.00000 0.00000 - C 4.79254 -0.10584 -0.39972 0.00410 -0.04897 0.00017 -19.85518 508.52467 -195.21233 -0.01269 0.00000 0.00000 0.00000 - C 2.68696 1.11329 -0.51377 -0.03186 -0.02619 0.00752 347.82627 -1138.44085 -1342.67784 -0.00921 0.00000 0.00000 0.00000 - C 4.08848 1.08263 -0.47460 -0.00126 0.02266 0.00348 -205.99341 -310.24941 -1538.14915 0.01739 0.00000 0.00000 0.00000 - C 6.59444 0.19843 10.41674 -0.03728 -0.05710 -0.01644 610.23417 472.25676 885.99188 -0.02283 0.00000 0.00000 0.00000 - C 0.87955 0.11937 10.65797 0.01619 0.02883 -0.01442 142.92771 -128.48365 -373.54289 -0.01507 0.00000 0.00000 0.00000 - C 7.27215 1.40558 10.30595 0.03029 -0.01267 0.02884 762.96565 61.50138 -177.25549 0.02578 0.00000 0.00000 0.00000 - C 0.18192 1.36411 10.49031 -0.00658 -0.00308 0.00097 388.97620 -633.64604 -619.44752 -0.01298 0.00000 0.00000 0.00000 - C 1.97290 2.33836 -0.46963 -0.02679 -0.02425 0.00849 -1418.60485 404.75588 468.91354 -0.01428 0.00000 0.00000 0.00000 - C 4.78683 2.32065 -0.45089 -0.00714 0.00795 0.01196 637.37480 -1449.20753 -696.44232 0.00981 0.00000 0.00000 0.00000 - C 2.67883 3.55216 -0.35103 -0.00878 -0.00668 -0.01641 230.48877 989.84416 841.56194 0.02025 0.00000 0.00000 0.00000 - C 4.08082 3.53930 -0.31832 0.01707 0.02612 -0.01837 -1003.70260 -897.41930 274.48671 -0.01083 0.00000 0.00000 0.00000 - C 6.59986 2.62571 10.31399 -0.05347 0.00050 0.00222 722.50455 739.52930 -738.98221 -0.00319 0.00000 0.00000 0.00000 - C 0.86564 2.60719 10.55069 0.03991 -0.02176 -0.00357 751.09552 -665.04143 36.42104 0.01128 0.00000 0.00000 0.00000 - C 7.31360 3.83241 10.41184 -0.02307 0.03483 0.01828 -97.52748 466.14312 -326.15708 -0.00707 0.00000 0.00000 0.00000 - C 0.19184 3.81411 10.66110 -0.02054 0.01482 -0.02937 -476.75237 -148.51248 1732.26645 0.02078 0.00000 0.00000 0.00000 -32 -time= 654.000 (fs) Energy= -186.52945 (Hartree) Temperature= 731.726 (Given Temp.= 615.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.21080 -0.13502 -0.44977 -0.00861 -0.02210 -0.00013 -852.95810 -726.63958 759.28757 0.01277 0.00000 0.00000 0.00000 - C 0.56831 -0.17995 -0.46996 -0.05050 0.01294 -0.02270 -37.63387 481.16504 165.42718 -0.01207 0.00000 0.00000 0.00000 - C 6.91667 1.04064 -0.51413 0.00442 0.06559 -0.00239 -127.47794 1431.39633 88.10559 -0.00541 0.00000 0.00000 0.00000 - C -0.17854 1.07978 -0.56045 0.00322 -0.03649 0.01983 -204.90134 -664.56762 1319.86126 -0.00564 0.00000 0.00000 0.00000 - C 2.33554 0.15094 10.58980 -0.05315 0.02964 0.00280 769.18995 226.00560 295.26872 0.01481 0.00000 0.00000 0.00000 - C 5.11144 0.11232 10.39820 0.06962 0.03155 -0.00003 724.54612 -433.80315 -55.08572 0.00322 0.00000 0.00000 0.00000 - C 3.01867 1.37453 10.46261 -0.01296 0.02259 -0.00046 -47.76746 -237.85646 -851.54875 -0.00106 0.00000 0.00000 0.00000 - C 4.41833 1.33277 10.41515 0.00471 0.02584 -0.00403 -374.64865 -681.32242 1423.17990 0.01682 0.00000 0.00000 0.00000 - C 6.17958 2.34707 -0.47502 0.03648 -0.05367 -0.00146 86.16371 -470.43188 -895.24598 -0.00545 0.00000 0.00000 0.00000 - C 0.49585 2.30049 -0.45020 0.03841 -0.00094 -0.02179 197.81978 1000.67389 1010.38501 0.01011 0.00000 0.00000 0.00000 - C 6.91148 3.53600 -0.45649 -0.00793 0.01234 -0.00654 -863.05010 299.14056 428.13650 0.00228 0.00000 0.00000 0.00000 - C -0.20136 3.50481 -0.52643 0.01651 0.03317 0.02201 -83.09741 131.44265 -391.05401 0.00285 0.00000 0.00000 0.00000 - C 2.31199 2.64175 10.42923 -0.01013 -0.01930 0.03143 660.99899 348.53810 -1301.37456 -0.02463 0.00000 0.00000 0.00000 - C 5.10366 2.57817 10.37305 0.05414 0.01245 -0.01130 195.18716 524.08103 1312.84895 -0.02710 0.00000 0.00000 0.00000 - C 2.99941 3.88999 10.54556 0.04039 -0.06214 -0.02336 -40.56469 791.58902 -960.02524 0.01154 0.00000 0.00000 0.00000 - C 4.44795 3.83295 10.38591 -0.03819 -0.02567 0.01716 -548.79010 -378.24524 588.53998 0.01065 0.00000 0.00000 0.00000 - C 1.95427 -0.16578 -0.50871 0.02693 0.03385 0.01798 -412.20193 418.62318 -1038.59707 0.00606 0.00000 0.00000 0.00000 - C 4.79250 -0.10264 -0.40173 -0.00215 -0.06041 0.00046 -3.30225 319.84220 -201.08491 -0.00989 0.00000 0.00000 0.00000 - C 2.68922 1.10042 -0.52734 -0.04378 -0.00621 0.00915 225.62976 -1287.01259 -1356.44519 -0.01298 0.00000 0.00000 0.00000 - C 4.08630 1.08038 -0.49036 0.00146 0.01899 0.00497 -218.23678 -225.43353 -1575.52469 0.02193 0.00000 0.00000 0.00000 - C 6.59918 0.20091 10.42521 -0.03936 -0.05511 -0.01921 474.10486 248.16599 846.81464 -0.02121 0.00000 0.00000 0.00000 - C 0.88170 0.11925 10.65351 0.01650 0.02235 -0.01150 215.81550 -11.60637 -446.81505 -0.01404 0.00000 0.00000 0.00000 - C 7.28131 1.40569 10.30533 0.02262 -0.00765 0.02834 916.09828 10.33866 -61.98782 0.02315 0.00000 0.00000 0.00000 - C 0.18566 1.35743 10.48394 -0.00304 0.00192 0.00197 374.45402 -667.98491 -636.30348 -0.00814 0.00000 0.00000 0.00000 - C 1.95711 2.34152 -0.46442 -0.00579 -0.02648 0.00807 -1579.16185 316.49506 520.45896 -0.01899 0.00000 0.00000 0.00000 - C 4.79312 2.30600 -0.45759 -0.01980 0.02192 0.01239 628.88640 -1464.75234 -669.72045 0.00727 0.00000 0.00000 0.00000 - C 2.68084 3.56211 -0.34302 -0.02226 -0.02080 -0.01984 201.38535 995.22825 800.99863 0.02218 0.00000 0.00000 0.00000 - C 4.07116 3.53112 -0.31626 0.03339 0.02827 -0.01966 -965.86755 -817.89877 206.53633 -0.01504 0.00000 0.00000 0.00000 - C 6.60508 2.63338 10.30644 -0.05559 -0.00760 0.00538 522.11270 766.65221 -754.64698 -0.00605 0.00000 0.00000 0.00000 - C 0.87508 2.59940 10.55092 0.03108 -0.01077 -0.00385 944.27509 -778.98037 22.62517 0.00837 0.00000 0.00000 0.00000 - C 7.31162 3.83870 10.40924 -0.01763 0.03203 0.02114 -197.79842 628.35999 -260.33393 -0.00036 0.00000 0.00000 0.00000 - C 0.18605 3.81320 10.67777 -0.00904 0.00986 -0.03467 -579.20922 -91.20253 1667.31945 0.01402 0.00000 0.00000 0.00000 -32 -time= 655.000 (fs) Energy= -186.52814 (Hartree) Temperature= 779.498 (Given Temp.= 614.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.20163 -0.14346 -0.44193 0.00268 -0.00025 -0.00285 -917.04816 -843.26065 783.55585 0.01091 0.00000 0.00000 0.00000 - C 0.56580 -0.17444 -0.46920 -0.05188 0.00786 -0.02202 -251.05599 551.27323 75.41061 -0.01012 0.00000 0.00000 0.00000 - C 6.91554 1.05818 -0.51332 0.00055 0.03566 -0.00104 -113.08551 1753.83726 80.92542 -0.00856 0.00000 0.00000 0.00000 - C -0.18052 1.07138 -0.54599 0.00499 -0.01728 0.01712 -198.06391 -839.65152 1446.33996 -0.00645 0.00000 0.00000 0.00000 - C 2.34125 0.15452 10.59297 -0.06035 0.02761 -0.00016 571.03096 357.94155 316.67228 0.01429 0.00000 0.00000 0.00000 - C 5.12185 0.10917 10.39762 0.05619 0.03085 0.00338 1040.82445 -315.40726 -57.02938 0.00079 0.00000 0.00000 0.00000 - C 3.01764 1.37302 10.45380 -0.00844 0.02610 0.00204 -103.77114 -150.70786 -881.38357 0.00188 0.00000 0.00000 0.00000 - C 4.41466 1.32682 10.42968 0.01655 0.03098 -0.00841 -367.12405 -595.00260 1452.80265 0.01438 0.00000 0.00000 0.00000 - C 6.18200 2.33995 -0.48432 0.03464 -0.04477 0.00119 242.27896 -711.33934 -930.67841 0.00051 0.00000 0.00000 0.00000 - C 0.49951 2.31079 -0.44068 0.02679 -0.01546 -0.02329 365.67765 1029.46985 951.86735 0.01333 0.00000 0.00000 0.00000 - C 6.90224 3.53961 -0.45235 0.00152 0.00701 -0.00778 -924.60631 360.79483 414.61995 0.00078 0.00000 0.00000 0.00000 - C -0.20153 3.50756 -0.52954 0.00959 0.03673 0.02473 -16.42131 275.13362 -311.37425 0.00014 0.00000 0.00000 0.00000 - C 2.31839 2.64454 10.41711 -0.01375 -0.02068 0.03258 640.03990 278.86802 -1211.91424 -0.02518 0.00000 0.00000 0.00000 - C 5.10795 2.58411 10.38614 0.04808 0.00094 -0.01355 429.09733 593.53651 1308.31103 -0.02792 0.00000 0.00000 0.00000 - C 3.00068 3.89555 10.53467 0.03945 -0.06696 -0.01976 127.82145 556.35523 -1089.60460 0.01411 0.00000 0.00000 0.00000 - C 4.44068 3.82796 10.39271 -0.02466 -0.01540 0.01460 -727.23104 -498.49649 679.88755 0.01257 0.00000 0.00000 0.00000 - C 1.95115 -0.16003 -0.51868 0.03014 0.02796 0.02027 -312.50320 574.59075 -997.04763 0.01044 0.00000 0.00000 0.00000 - C 4.79238 -0.10188 -0.40379 -0.00894 -0.06756 0.00044 -12.42478 76.46730 -205.74148 -0.00656 0.00000 0.00000 0.00000 - C 2.68971 1.08687 -0.54096 -0.05177 0.01318 0.01102 49.04754 -1355.22047 -1362.39842 -0.01576 0.00000 0.00000 0.00000 - C 4.08411 1.07885 -0.50642 0.00362 0.01323 0.00667 -219.22809 -153.01232 -1606.20373 0.02479 0.00000 0.00000 0.00000 - C 6.60242 0.20116 10.43314 -0.03872 -0.04926 -0.02162 324.22021 24.73151 793.75911 -0.01827 0.00000 0.00000 0.00000 - C 0.88463 0.12007 10.64841 0.01541 0.01437 -0.00829 292.22773 81.92672 -509.77595 -0.01196 0.00000 0.00000 0.00000 - C 7.29172 1.40547 10.30588 0.01228 -0.00307 0.02748 1041.10945 -21.47552 55.06254 0.01912 0.00000 0.00000 0.00000 - C 0.18940 1.35061 10.47745 0.00102 0.00765 0.00310 373.91463 -681.77942 -648.86064 -0.00249 0.00000 0.00000 0.00000 - C 1.94056 2.34368 -0.45871 0.01561 -0.02669 0.00710 -1655.15078 215.57880 571.35835 -0.02220 0.00000 0.00000 0.00000 - C 4.79878 2.29179 -0.46398 -0.03014 0.03427 0.01251 566.25923 -1420.55065 -639.58145 0.00453 0.00000 0.00000 0.00000 - C 2.68199 3.57151 -0.33558 -0.03433 -0.03286 -0.02302 114.44287 940.40385 743.79518 0.02247 0.00000 0.00000 0.00000 - C 4.06259 3.52386 -0.31495 0.04699 0.02892 -0.02071 -857.14442 -725.86747 130.63760 -0.01826 0.00000 0.00000 0.00000 - C 6.60814 2.64098 10.29887 -0.05430 -0.01553 0.00887 305.61013 759.79956 -756.72988 -0.00909 0.00000 0.00000 0.00000 - C 0.88614 2.59090 10.55099 0.02005 0.00074 -0.00392 1105.76319 -849.72004 7.17537 0.00512 0.00000 0.00000 0.00000 - C 7.30883 3.84653 10.40744 -0.01199 0.02622 0.02345 -278.35054 783.51936 -180.02042 0.00685 0.00000 0.00000 0.00000 - C 0.17969 3.81267 10.69353 0.00317 0.00532 -0.03985 -636.15642 -52.73635 1576.16325 0.00581 0.00000 0.00000 0.00000 -32 -time= 656.000 (fs) Energy= -186.52375 (Hartree) Temperature= 810.272 (Given Temp.= 614.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.19229 -0.15216 -0.43397 0.01265 0.02003 -0.00558 -934.39476 -870.59182 795.99745 0.00906 0.00000 0.00000 0.00000 - C 0.56103 -0.16842 -0.46935 -0.04913 0.00217 -0.02081 -476.73645 601.49891 -14.73571 -0.00774 0.00000 0.00000 0.00000 - C 6.91439 1.07777 -0.51253 -0.00069 0.00352 0.00058 -114.28905 1958.30255 79.03345 -0.01077 0.00000 0.00000 0.00000 - C -0.18235 1.06200 -0.53036 0.00527 0.00344 0.01368 -183.29131 -938.39795 1563.30523 -0.00700 0.00000 0.00000 0.00000 - C 2.34461 0.15937 10.59623 -0.06281 0.02162 -0.00355 335.42467 485.03993 325.84399 0.01264 0.00000 0.00000 0.00000 - C 5.13494 0.10721 10.39718 0.03816 0.02841 0.00685 1309.21755 -195.67400 -44.66348 -0.00191 0.00000 0.00000 0.00000 - C 3.01621 1.37256 10.44480 -0.00327 0.02807 0.00471 -142.45708 -45.77901 -900.32843 0.00483 0.00000 0.00000 0.00000 - C 4.41157 1.32199 10.44430 0.02814 0.03459 -0.01282 -309.10330 -483.44751 1462.76841 0.01117 0.00000 0.00000 0.00000 - C 6.18595 2.33074 -0.49387 0.02948 -0.03129 0.00405 395.26162 -921.48534 -954.74354 0.00639 0.00000 0.00000 0.00000 - C 0.50441 2.32075 -0.43184 0.01277 -0.02816 -0.02414 489.58518 996.66494 883.70246 0.01601 0.00000 0.00000 0.00000 - C 6.89276 3.54362 -0.44840 0.01150 0.00041 -0.00895 -947.04659 401.52047 394.85242 -0.00105 0.00000 0.00000 0.00000 - C -0.20129 3.51194 -0.53172 0.00257 0.03798 0.02696 23.33174 437.97274 -217.29711 -0.00302 0.00000 0.00000 0.00000 - C 2.32441 2.64655 10.40598 -0.01638 -0.02154 0.03314 602.24476 200.74911 -1112.94078 -0.02412 0.00000 0.00000 0.00000 - C 5.11440 2.59027 10.39906 0.03978 -0.00993 -0.01563 644.37523 616.02396 1292.17646 -0.02727 0.00000 0.00000 0.00000 - C 3.00366 3.89848 10.52260 0.03420 -0.06632 -0.01537 297.43655 292.56667 -1206.61090 0.01576 0.00000 0.00000 0.00000 - C 4.43215 3.82217 10.40033 -0.00757 -0.00375 0.01155 -853.46328 -578.68211 762.35372 0.01414 0.00000 0.00000 0.00000 - C 1.94919 -0.15293 -0.52811 0.02947 0.01923 0.02242 -195.68803 709.94602 -943.05192 0.01411 0.00000 0.00000 0.00000 - C 4.79187 -0.10392 -0.40589 -0.01592 -0.07012 0.00003 -50.35636 -204.80647 -210.36729 -0.00296 0.00000 0.00000 0.00000 - C 2.68804 1.07345 -0.55455 -0.05490 0.03171 0.01306 -166.81893 -1342.12440 -1358.64194 -0.01726 0.00000 0.00000 0.00000 - C 4.08200 1.07782 -0.52270 0.00467 0.00578 0.00867 -210.86090 -102.23205 -1628.31138 0.02582 0.00000 0.00000 0.00000 - C 6.60414 0.19934 10.44042 -0.03536 -0.03983 -0.02362 171.72549 -181.31845 727.69174 -0.01410 0.00000 0.00000 0.00000 - C 0.88829 0.12152 10.64280 0.01308 0.00559 -0.00487 366.03635 144.85730 -560.53929 -0.00888 0.00000 0.00000 0.00000 - C 7.30297 1.40512 10.30761 0.00001 0.00074 0.02623 1125.13856 -35.00354 172.14862 0.01396 0.00000 0.00000 0.00000 - C 0.19330 1.34390 10.47089 0.00528 0.01386 0.00429 389.85052 -670.90050 -656.12041 0.00356 0.00000 0.00000 0.00000 - C 1.92415 2.34478 -0.45252 0.03653 -0.02524 0.00558 -1641.24719 110.26684 618.96852 -0.02373 0.00000 0.00000 0.00000 - C 4.80335 2.27858 -0.47005 -0.03735 0.04447 0.01227 457.35281 -1320.92788 -607.04966 0.00178 0.00000 0.00000 0.00000 - C 2.68173 3.57983 -0.32888 -0.04332 -0.04244 -0.02588 -26.13204 831.75446 670.29815 0.02087 0.00000 0.00000 0.00000 - C 4.05572 3.51759 -0.31448 0.05644 0.02839 -0.02150 -686.58159 -627.06658 47.70628 -0.02050 0.00000 0.00000 0.00000 - C 6.60901 2.64816 10.29144 -0.04978 -0.02245 0.01264 87.11469 718.30355 -743.11772 -0.01212 0.00000 0.00000 0.00000 - C 0.89838 2.58217 10.55090 0.00756 0.01181 -0.00387 1224.44777 -873.09580 -9.07823 0.00170 0.00000 0.00000 0.00000 - C 7.30546 3.85571 10.40657 -0.00628 0.01729 0.02511 -337.39693 918.08677 -87.21278 0.01401 0.00000 0.00000 0.00000 - C 0.17326 3.81235 10.70811 0.01512 0.00164 -0.04474 -642.67967 -32.02079 1457.96365 -0.00335 0.00000 0.00000 0.00000 -32 -time= 657.000 (fs) Energy= -186.51567 (Hartree) Temperature= 816.694 (Given Temp.= 614.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.18320 -0.16028 -0.42602 0.02064 0.03718 -0.00824 -908.77121 -812.08382 795.91092 0.00723 0.00000 0.00000 0.00000 - C 0.55406 -0.16214 -0.47038 -0.04227 -0.00388 -0.01915 -696.84576 628.33137 -102.55172 -0.00503 0.00000 0.00000 0.00000 - C 6.91319 1.09807 -0.51169 0.00138 -0.02947 0.00240 -120.52735 2030.63952 83.73595 -0.01145 0.00000 0.00000 0.00000 - C -0.18402 1.05248 -0.51369 0.00383 0.02445 0.00967 -166.57454 -951.48719 1666.54448 -0.00743 0.00000 0.00000 0.00000 - C 2.34542 0.16527 10.59943 -0.06031 0.01226 -0.00745 81.79999 590.01610 320.43808 0.01006 0.00000 0.00000 0.00000 - C 5.15002 0.10639 10.39700 0.01666 0.02504 0.01032 1507.76183 -82.18066 -17.31524 -0.00449 0.00000 0.00000 0.00000 - C 3.01461 1.37327 10.43572 0.00234 0.02817 0.00748 -160.33822 70.69759 -907.06537 0.00749 0.00000 0.00000 0.00000 - C 4.40956 1.31846 10.45882 0.03863 0.03673 -0.01710 -200.11160 -352.47782 1451.87806 0.00722 0.00000 0.00000 0.00000 - C 6.19126 2.31994 -0.50353 0.02051 -0.01320 0.00701 530.56544 -1079.78903 -965.88006 0.01202 0.00000 0.00000 0.00000 - C 0.50998 2.32983 -0.42376 -0.00299 -0.03799 -0.02431 557.56694 907.85251 808.32850 0.01792 0.00000 0.00000 0.00000 - C 6.88350 3.54777 -0.44471 0.02141 -0.00679 -0.01013 -926.60445 415.07237 368.82004 -0.00324 0.00000 0.00000 0.00000 - C -0.20095 3.51805 -0.53282 -0.00398 0.03645 0.02863 34.80514 610.21832 -110.64222 -0.00650 0.00000 0.00000 0.00000 - C 2.32992 2.64771 10.39591 -0.01785 -0.02176 0.03306 551.22302 116.32616 -1006.65552 -0.02151 0.00000 0.00000 0.00000 - C 5.12270 2.59619 10.41170 0.02967 -0.01941 -0.01744 830.21597 592.48680 1264.50709 -0.02527 0.00000 0.00000 0.00000 - C 3.00816 3.89871 10.50953 0.02493 -0.06039 -0.01026 449.63966 22.95720 -1306.58770 0.01632 0.00000 0.00000 0.00000 - C 4.42305 3.81606 10.40867 0.01201 0.00773 0.00812 -910.27362 -611.39031 833.14931 0.01534 0.00000 0.00000 0.00000 - C 1.94841 -0.14481 -0.53688 0.02463 0.00781 0.02439 -77.78561 811.52895 -876.76903 0.01708 0.00000 0.00000 0.00000 - C 4.79069 -0.10897 -0.40806 -0.02242 -0.06824 -0.00083 -118.60758 -504.94798 -216.50149 0.00074 0.00000 0.00000 0.00000 - C 2.68402 1.06096 -0.56798 -0.05272 0.04915 0.01511 -402.01080 -1248.48764 -1343.83024 -0.01738 0.00000 0.00000 0.00000 - C 4.08003 1.07701 -0.53910 0.00436 -0.00263 0.01096 -197.45612 -80.94285 -1639.81961 0.02502 0.00000 0.00000 0.00000 - C 6.60443 0.19581 10.44692 -0.02939 -0.02743 -0.02499 28.44141 -353.68333 649.92066 -0.00882 0.00000 0.00000 0.00000 - C 0.89260 0.12324 10.63683 0.00968 -0.00329 -0.00137 431.66136 172.59605 -597.48483 -0.00488 0.00000 0.00000 0.00000 - C 7.31455 1.40479 10.31048 -0.01317 0.00368 0.02465 1158.22159 -32.88557 287.19704 0.00801 0.00000 0.00000 0.00000 - C 0.19753 1.33758 10.46432 0.00925 0.02020 0.00557 423.46035 -632.43449 -657.44974 0.00953 0.00000 0.00000 0.00000 - C 1.90879 2.34486 -0.44591 0.05607 -0.02258 0.00354 -1536.18358 7.65007 660.50699 -0.02365 0.00000 0.00000 0.00000 - C 4.80650 2.26685 -0.47579 -0.04112 0.05211 0.01166 314.09296 -1173.13209 -573.46323 -0.00086 0.00000 0.00000 0.00000 - C 2.67964 3.58661 -0.32307 -0.04795 -0.04933 -0.02836 -208.61667 678.16902 581.34145 0.01732 0.00000 0.00000 0.00000 - C 4.05102 3.51233 -0.31489 0.06070 0.02693 -0.02199 -469.96378 -526.32727 -41.16196 -0.02180 0.00000 0.00000 0.00000 - C 6.60782 2.65461 10.28432 -0.04232 -0.02783 0.01660 -119.15228 645.27835 -711.97498 -0.01495 0.00000 0.00000 0.00000 - C 0.91131 2.57368 10.55064 -0.00563 0.02173 -0.00378 1292.12179 -849.16825 -25.65515 -0.00166 0.00000 0.00000 0.00000 - C 7.30172 3.86589 10.40672 -0.00051 0.00541 0.02605 -373.65800 1017.63554 15.48779 0.02057 0.00000 0.00000 0.00000 - C 0.16728 3.81209 10.72124 0.02594 -0.00090 -0.04924 -598.09628 -26.03763 1313.04172 -0.01295 0.00000 0.00000 0.00000 -32 -time= 658.000 (fs) Energy= -186.50393 (Hartree) Temperature= 795.055 (Given Temp.= 613.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.17473 -0.16707 -0.41818 0.02645 0.05008 -0.01068 -847.24018 -678.58480 783.20746 0.00527 0.00000 0.00000 0.00000 - C 0.54513 -0.15585 -0.47223 -0.03188 -0.00991 -0.01713 -893.19055 629.36318 -185.73339 -0.00206 0.00000 0.00000 0.00000 - C 6.91201 1.11770 -0.51073 0.00656 -0.06220 0.00447 -118.07927 1962.99339 96.03159 -0.01034 0.00000 0.00000 0.00000 - C -0.18557 1.04373 -0.49616 0.00099 0.04458 0.00534 -155.09239 -875.15332 1752.85025 -0.00779 0.00000 0.00000 0.00000 - C 2.34374 0.17185 10.60241 -0.05318 0.00081 -0.01181 -168.75615 657.65778 297.96770 0.00688 0.00000 0.00000 0.00000 - C 5.16621 0.10659 10.39726 -0.00699 0.02140 0.01361 1619.04385 20.51625 25.40112 -0.00661 0.00000 0.00000 0.00000 - C 3.01306 1.37517 10.42672 0.00822 0.02615 0.01038 -154.92190 190.73349 -900.72139 0.00952 0.00000 0.00000 0.00000 - C 4.40913 1.31638 10.47302 0.04704 0.03746 -0.02121 -43.72434 -208.20648 1420.04985 0.00262 0.00000 0.00000 0.00000 - C 6.19757 2.30829 -0.51316 0.00780 0.00889 0.00999 631.12398 -1164.81675 -963.13233 0.01719 0.00000 0.00000 0.00000 - C 0.51559 2.33757 -0.41647 -0.01949 -0.04437 -0.02389 560.36007 773.61375 728.57120 0.01885 0.00000 0.00000 0.00000 - C 6.87488 3.55175 -0.44134 0.03056 -0.01374 -0.01121 -862.34873 398.04061 336.42845 -0.00568 0.00000 0.00000 0.00000 - C -0.20076 3.52584 -0.53276 -0.00963 0.03185 0.02974 19.09506 779.77106 6.25711 -0.01008 0.00000 0.00000 0.00000 - C 2.33484 2.64800 10.38695 -0.01814 -0.02133 0.03240 491.55838 28.31992 -895.84743 -0.01749 0.00000 0.00000 0.00000 - C 5.13247 2.60147 10.42396 0.01814 -0.02704 -0.01896 977.39887 527.44469 1226.10690 -0.02206 0.00000 0.00000 0.00000 - C 3.01382 3.89641 10.49568 0.01260 -0.05022 -0.00462 566.50863 -229.53514 -1385.60391 0.01581 0.00000 0.00000 0.00000 - C 4.41420 3.81010 10.41757 0.03271 0.01773 0.00449 -884.96010 -595.79105 890.01642 0.01614 0.00000 0.00000 0.00000 - C 1.94865 -0.13615 -0.54487 0.01590 -0.00588 0.02615 23.30447 866.61606 -798.73849 0.01942 0.00000 0.00000 0.00000 - C 4.78853 -0.11702 -0.41032 -0.02766 -0.06223 -0.00206 -215.82277 -804.82946 -225.99670 0.00445 0.00000 0.00000 0.00000 - C 2.67768 1.05019 -0.58116 -0.04549 0.06538 0.01713 -634.02839 -1076.79715 -1317.53284 -0.01613 0.00000 0.00000 0.00000 - C 4.07818 1.07607 -0.55549 0.00262 -0.01110 0.01344 -184.60238 -94.15973 -1639.07368 0.02255 0.00000 0.00000 0.00000 - C 6.60349 0.19102 10.45255 -0.02112 -0.01296 -0.02568 -93.94971 -478.36775 562.97709 -0.00263 0.00000 0.00000 0.00000 - C 0.89744 0.12488 10.63063 0.00534 -0.01148 0.00198 484.09776 163.58326 -619.73894 -0.00012 0.00000 0.00000 0.00000 - C 7.32590 1.40461 10.31446 -0.02623 0.00574 0.02275 1134.86308 -18.37009 398.35213 0.00164 0.00000 0.00000 0.00000 - C 0.20227 1.33193 10.45780 0.01240 0.02624 0.00686 473.86794 -565.16230 -652.26909 0.01486 0.00000 0.00000 0.00000 - C 1.89535 2.34399 -0.43898 0.07319 -0.01923 0.00102 -1343.42869 -86.78187 693.42089 -0.02215 0.00000 0.00000 0.00000 - C 4.80800 2.25698 -0.48119 -0.04153 0.05689 0.01067 150.39616 -986.98069 -540.44151 -0.00332 0.00000 0.00000 0.00000 - C 2.67549 3.59151 -0.31828 -0.04765 -0.05364 -0.03047 -415.35256 490.06972 478.37765 0.01205 0.00000 0.00000 0.00000 - C 4.04874 3.50805 -0.31623 0.05933 0.02460 -0.02220 -228.48997 -427.93510 -134.54182 -0.02223 0.00000 0.00000 0.00000 - C 6.60482 2.66007 10.27770 -0.03234 -0.03141 0.02069 -299.79680 546.39027 -662.03371 -0.01740 0.00000 0.00000 0.00000 - C 0.92435 2.56587 10.55022 -0.01881 0.03008 -0.00371 1304.05185 -781.44563 -42.29854 -0.00470 0.00000 0.00000 0.00000 - C 7.29786 3.87657 10.40797 0.00537 -0.00882 0.02620 -386.06097 1068.32272 125.00770 0.02602 0.00000 0.00000 0.00000 - C 0.16222 3.81179 10.73267 0.03492 -0.00245 -0.05322 -505.82423 -30.51885 1142.68026 -0.02248 0.00000 0.00000 0.00000 -32 -time= 659.000 (fs) Energy= -186.48939 (Hartree) Temperature= 746.909 (Given Temp.= 613.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.16714 -0.17193 -0.41060 0.03028 0.05824 -0.01287 -758.35299 -486.36233 758.65017 0.00294 0.00000 0.00000 0.00000 - C 0.53463 -0.14980 -0.47486 -0.01892 -0.01533 -0.01483 -1049.79428 604.12442 -262.31423 0.00108 0.00000 0.00000 0.00000 - C 6.91107 1.13523 -0.50956 0.01382 -0.09316 0.00674 -93.65203 1753.24991 117.19213 -0.00766 0.00000 0.00000 0.00000 - C -0.18712 1.03662 -0.47796 -0.00271 0.06272 0.00094 -154.96938 -711.04433 1820.46863 -0.00807 0.00000 0.00000 0.00000 - C 2.33978 0.17863 10.60497 -0.04210 -0.01101 -0.01651 -395.83587 678.07214 256.12940 0.00349 0.00000 0.00000 0.00000 - C 5.18253 0.10770 10.39809 -0.03126 0.01799 0.01660 1631.62030 110.67414 82.97836 -0.00803 0.00000 0.00000 0.00000 - C 3.01182 1.37823 10.41791 0.01401 0.02191 0.01345 -124.48745 305.20254 -880.58148 0.01063 0.00000 0.00000 0.00000 - C 4.41065 1.31581 10.48670 0.05267 0.03706 -0.02507 152.16728 -56.68540 1367.87348 -0.00241 0.00000 0.00000 0.00000 - C 6.20437 2.29671 -0.52262 -0.00771 0.03338 0.01280 680.10215 -1157.65819 -946.22370 0.02173 0.00000 0.00000 0.00000 - C 0.52052 2.34365 -0.41000 -0.03506 -0.04714 -0.02294 493.21371 607.81291 647.30152 0.01858 0.00000 0.00000 0.00000 - C 6.86731 3.55526 -0.43836 0.03827 -0.01944 -0.01212 -756.65912 350.78598 298.10355 -0.00804 0.00000 0.00000 0.00000 - C -0.20096 3.53518 -0.53145 -0.01414 0.02416 0.03026 -20.75893 933.30727 130.90461 -0.01340 0.00000 0.00000 0.00000 - C 2.33912 2.64739 10.37912 -0.01740 -0.02014 0.03116 428.29769 -60.25450 -783.38197 -0.01232 0.00000 0.00000 0.00000 - C 5.14326 2.60575 10.43575 0.00561 -0.03252 -0.02011 1078.63502 427.85144 1178.32577 -0.01781 0.00000 0.00000 0.00000 - C 3.02016 3.89196 10.48127 -0.00123 -0.03731 0.00135 633.90875 -445.75483 -1440.81025 0.01428 0.00000 0.00000 0.00000 - C 4.40649 3.80473 10.42688 0.05285 0.02556 0.00094 -770.84632 -536.90778 931.74788 0.01645 0.00000 0.00000 0.00000 - C 1.94955 -0.12750 -0.55197 0.00421 -0.02102 0.02766 90.49453 864.40066 -709.94027 0.02117 0.00000 0.00000 0.00000 - C 4.78516 -0.12788 -0.41272 -0.03077 -0.05254 -0.00361 -337.23877 -1086.21954 -240.52392 0.00811 0.00000 0.00000 0.00000 - C 2.66927 1.04189 -0.59396 -0.03412 0.07985 0.01898 -840.92728 -830.81140 -1279.91642 -0.01374 0.00000 0.00000 0.00000 - C 4.07640 1.07464 -0.57174 -0.00032 -0.01863 0.01599 -178.41549 -143.06748 -1625.19551 0.01869 0.00000 0.00000 0.00000 - C 6.60164 0.18557 10.45725 -0.01105 0.00246 -0.02558 -184.84661 -544.98520 469.91191 0.00421 0.00000 0.00000 0.00000 - C 0.90263 0.12608 10.62436 0.00020 -0.01831 0.00507 518.99020 119.72642 -627.50243 0.00521 0.00000 0.00000 0.00000 - C 7.33644 1.40466 10.31950 -0.03796 0.00705 0.02054 1054.35711 5.21616 503.85677 -0.00477 0.00000 0.00000 0.00000 - C 0.20765 1.32723 10.45139 0.01421 0.03152 0.00823 538.03093 -469.85947 -640.45370 0.01903 0.00000 0.00000 0.00000 - C 1.88464 2.34229 -0.43182 0.08639 -0.01561 -0.00184 -1071.63787 -169.53398 715.53239 -0.01957 0.00000 0.00000 0.00000 - C 4.80780 2.24924 -0.48629 -0.03916 0.05871 0.00934 -19.64490 -774.23449 -509.76799 -0.00555 0.00000 0.00000 0.00000 - C 2.66923 3.59430 -0.31465 -0.04251 -0.05549 -0.03217 -625.64846 278.08512 363.07400 0.00554 0.00000 0.00000 0.00000 - C 4.04888 3.50469 -0.31854 0.05254 0.02136 -0.02206 14.05854 -335.94117 -231.04229 -0.02181 0.00000 0.00000 0.00000 - C 6.60039 2.66436 10.27178 -0.02033 -0.03319 0.02475 -442.97674 428.98508 -592.57349 -0.01932 0.00000 0.00000 0.00000 - C 0.93694 2.55911 10.54963 -0.03132 0.03665 -0.00375 1258.99670 -675.64011 -58.98731 -0.00720 0.00000 0.00000 0.00000 - C 7.29413 3.88716 10.41035 0.01131 -0.02450 0.02565 -373.54452 1059.00403 237.90361 0.02999 0.00000 0.00000 0.00000 - C 0.15850 3.81137 10.74216 0.04166 -0.00316 -0.05656 -372.63591 -41.53804 949.26080 -0.03144 0.00000 0.00000 0.00000 -32 -time= 660.000 (fs) Energy= -186.47393 (Hartree) Temperature= 681.061 (Given Temp.= 613.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.16064 -0.17448 -0.40336 0.03241 0.06158 -0.01483 -650.28828 -254.57947 723.41040 0.00006 0.00000 0.00000 0.00000 - C 0.52308 -0.14426 -0.47817 -0.00454 -0.01929 -0.01226 -1154.85608 554.84119 -330.89218 0.00426 0.00000 0.00000 0.00000 - C 6.91069 1.14930 -0.50807 0.02115 -0.11995 0.00922 -38.12105 1406.51912 148.23134 -0.00390 0.00000 0.00000 0.00000 - C -0.18882 1.03196 -0.45927 -0.00638 0.07757 -0.00351 -170.13631 -466.05800 1869.19928 -0.00815 0.00000 0.00000 0.00000 - C 2.33396 0.18512 10.60690 -0.02783 -0.02181 -0.02142 -581.79103 648.68738 193.26322 0.00024 0.00000 0.00000 0.00000 - C 5.19794 0.10959 10.39963 -0.05441 0.01495 0.01911 1541.00016 188.67392 154.46057 -0.00859 0.00000 0.00000 0.00000 - C 3.01113 1.38227 10.40945 0.01949 0.01560 0.01669 -68.92639 404.40596 -846.02233 0.01059 0.00000 0.00000 0.00000 - C 4.41441 1.31678 10.49967 0.05501 0.03563 -0.02863 376.37103 97.01715 1296.57381 -0.00758 0.00000 0.00000 0.00000 - C 6.21102 2.28625 -0.53178 -0.02417 0.05743 0.01525 664.60729 -1046.47149 -916.01157 0.02532 0.00000 0.00000 0.00000 - C 0.52410 2.34790 -0.40433 -0.04784 -0.04672 -0.02156 358.63203 425.46571 567.16917 0.01696 0.00000 0.00000 0.00000 - C 6.86116 3.55804 -0.43582 0.04372 -0.02305 -0.01273 -615.12025 278.03090 254.64540 -0.00994 0.00000 0.00000 0.00000 - C -0.20177 3.54575 -0.52884 -0.01740 0.01374 0.03017 -80.44609 1057.41295 260.73808 -0.01594 0.00000 0.00000 0.00000 - C 2.34278 2.64593 10.37240 -0.01579 -0.01819 0.02950 366.01780 -146.03653 -672.33589 -0.00627 0.00000 0.00000 0.00000 - C 5.15455 2.60877 10.44698 -0.00733 -0.03575 -0.02080 1128.69691 302.27800 1123.14688 -0.01268 0.00000 0.00000 0.00000 - C 3.02660 3.88583 10.46656 -0.01459 -0.02333 0.00729 644.36738 -612.90408 -1470.69668 0.01184 0.00000 0.00000 0.00000 - C 4.40080 3.80030 10.43647 0.07040 0.03107 -0.00236 -568.64397 -443.15906 958.56131 0.01610 0.00000 0.00000 0.00000 - C 1.95065 -0.11953 -0.55808 -0.00905 -0.03628 0.02883 110.35437 797.70508 -611.69688 0.02220 0.00000 0.00000 0.00000 - C 4.78042 -0.14121 -0.41534 -0.03097 -0.03958 -0.00542 -474.33205 -1332.90068 -261.63386 0.01171 0.00000 0.00000 0.00000 - C 2.65923 1.03671 -0.60628 -0.02001 0.09141 0.02076 -1004.44659 -517.09916 -1232.07346 -0.01056 0.00000 0.00000 0.00000 - C 4.07455 1.07240 -0.58773 -0.00401 -0.02438 0.01859 -184.12675 -224.58685 -1598.37508 0.01371 0.00000 0.00000 0.00000 - C 6.59928 0.18009 10.46099 0.00012 0.01746 -0.02469 -235.65283 -548.10978 374.38667 0.01128 0.00000 0.00000 0.00000 - C 0.90796 0.12654 10.61814 -0.00568 -0.02321 0.00766 532.59917 46.01196 -621.78464 0.01090 0.00000 0.00000 0.00000 - C 7.34566 1.40501 10.32552 -0.04735 0.00771 0.01809 921.45812 34.81974 602.17671 -0.01084 0.00000 0.00000 0.00000 - C 0.21376 1.32373 10.44517 0.01420 0.03559 0.00964 610.78653 -349.52931 -621.85268 0.02168 0.00000 0.00000 0.00000 - C 1.87727 2.33990 -0.42457 0.09407 -0.01201 -0.00491 -736.46033 -239.07831 725.41757 -0.01626 0.00000 0.00000 0.00000 - C 4.80596 2.24376 -0.49112 -0.03464 0.05758 0.00769 -184.03633 -547.60985 -483.28594 -0.00743 0.00000 0.00000 0.00000 - C 2.66104 3.59482 -0.31228 -0.03341 -0.05499 -0.03351 -818.98373 52.65044 237.31839 -0.00153 0.00000 0.00000 0.00000 - C 4.05122 3.50214 -0.32183 0.04117 0.01697 -0.02160 234.31429 -254.82973 -329.11501 -0.02052 0.00000 0.00000 0.00000 - C 6.59500 2.66737 10.26674 -0.00689 -0.03343 0.02863 -538.95424 300.60742 -503.65018 -0.02060 0.00000 0.00000 0.00000 - C 0.94853 2.55372 10.54887 -0.04255 0.04137 -0.00384 1158.94617 -538.88842 -76.19127 -0.00896 0.00000 0.00000 0.00000 - C 7.29077 3.89699 10.41386 0.01714 -0.04033 0.02443 -335.38448 982.53460 351.05550 0.03226 0.00000 0.00000 0.00000 - C 0.15642 3.81081 10.74952 0.04588 -0.00331 -0.05918 -207.44445 -55.82080 735.86335 -0.03939 0.00000 0.00000 0.00000 -32 -time= 661.000 (fs) Energy= -186.46036 (Hartree) Temperature= 613.847 (Given Temp.= 612.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.15534 -0.17451 -0.39658 0.03328 0.06023 -0.01658 -530.28305 -3.05242 678.72672 -0.00334 0.00000 0.00000 0.00000 - C 0.51107 -0.13938 -0.48207 0.00992 -0.02104 -0.00940 -1201.62108 487.44778 -390.19966 0.00731 0.00000 0.00000 0.00000 - C 6.91118 1.15868 -0.50617 0.02585 -0.13925 0.01181 49.45359 938.41654 190.34173 0.00018 0.00000 0.00000 0.00000 - C -0.19083 1.03043 -0.44027 -0.00907 0.08786 -0.00807 -200.89761 -152.68296 1899.41411 -0.00781 0.00000 0.00000 0.00000 - C 2.32684 0.19085 10.60799 -0.01138 -0.03057 -0.02620 -712.23152 573.00075 108.25298 -0.00266 0.00000 0.00000 0.00000 - C 5.21144 0.11214 10.40201 -0.07459 0.01228 0.02108 1350.37658 255.75116 238.11569 -0.00831 0.00000 0.00000 0.00000 - C 3.01124 1.38706 10.40149 0.02435 0.00753 0.02006 10.98314 479.39510 -796.57753 0.00932 0.00000 0.00000 0.00000 - C 4.42057 1.31927 10.51175 0.05375 0.03339 -0.03186 615.59899 248.44550 1207.92740 -0.01245 0.00000 0.00000 0.00000 - C 6.21681 2.27794 -0.54053 -0.03892 0.07718 0.01726 579.46755 -831.32048 -874.25424 0.02749 0.00000 0.00000 0.00000 - C 0.52577 2.35030 -0.39942 -0.05598 -0.04352 -0.01980 167.07975 240.21011 490.55131 0.01388 0.00000 0.00000 0.00000 - C 6.85669 3.55992 -0.43374 0.04648 -0.02400 -0.01299 -446.94321 188.25198 207.44953 -0.01094 0.00000 0.00000 0.00000 - C -0.20332 3.55715 -0.52491 -0.01942 0.00111 0.02945 -155.15809 1140.33690 393.20139 -0.01722 0.00000 0.00000 0.00000 - C 2.34587 2.64368 10.36675 -0.01364 -0.01551 0.02752 308.73759 -225.67981 -565.11789 0.00043 0.00000 0.00000 0.00000 - C 5.16580 2.61037 10.45761 -0.01986 -0.03677 -0.02109 1125.16588 159.93573 1063.05844 -0.00686 0.00000 0.00000 0.00000 - C 3.03259 3.87857 10.45181 -0.02539 -0.00961 0.01300 598.81365 -725.26400 -1475.57274 0.00862 0.00000 0.00000 0.00000 - C 4.39792 3.79706 10.44619 0.08337 0.03445 -0.00527 -287.73717 -323.79081 971.67804 0.01489 0.00000 0.00000 0.00000 - C 1.95141 -0.11288 -0.56314 -0.02220 -0.04983 0.02959 75.14522 665.06846 -505.82470 0.02229 0.00000 0.00000 0.00000 - C 4.77426 -0.15652 -0.41824 -0.02777 -0.02368 -0.00736 -615.29443 -1530.57090 -290.64968 0.01518 0.00000 0.00000 0.00000 - C 2.64810 1.03524 -0.61803 -0.00496 0.09858 0.02246 -1112.28747 -147.03270 -1174.85016 -0.00701 0.00000 0.00000 0.00000 - C 4.07250 1.06908 -0.60332 -0.00803 -0.02769 0.02118 -205.32828 -332.00087 -1559.04200 0.00792 0.00000 0.00000 0.00000 - C 6.59687 0.17521 10.46379 0.01145 0.03069 -0.02318 -240.82004 -488.23590 280.03107 0.01804 0.00000 0.00000 0.00000 - C 0.91318 0.12604 10.61209 -0.01205 -0.02578 0.00960 521.66171 -50.01279 -604.70680 0.01675 0.00000 0.00000 0.00000 - C 7.35311 1.40569 10.33244 -0.05370 0.00788 0.01539 745.48265 67.91093 692.31462 -0.01621 0.00000 0.00000 0.00000 - C 0.22061 1.32164 10.43921 0.01207 0.03819 0.01111 684.90991 -209.02438 -596.51500 0.02262 0.00000 0.00000 0.00000 - C 1.87367 2.33695 -0.41735 0.09483 -0.00863 -0.00811 -360.54166 -295.09933 722.27678 -0.01252 0.00000 0.00000 0.00000 - C 4.80263 2.24057 -0.49575 -0.02863 0.05363 0.00579 -333.38906 -319.84543 -462.75043 -0.00878 0.00000 0.00000 0.00000 - C 2.65126 3.59306 -0.31125 -0.02153 -0.05208 -0.03448 -978.44117 -176.16533 102.76401 -0.00835 0.00000 0.00000 0.00000 - C 4.05534 3.50024 -0.32611 0.02629 0.01122 -0.02080 412.21615 -189.95214 -427.45046 -0.01829 0.00000 0.00000 0.00000 - C 6.58919 2.66905 10.26278 0.00726 -0.03247 0.03221 -580.72810 167.93870 -396.00774 -0.02119 0.00000 0.00000 0.00000 - C 0.95861 2.54993 10.54793 -0.05189 0.04431 -0.00403 1008.79302 -378.75894 -94.13999 -0.00990 0.00000 0.00000 0.00000 - C 7.28806 3.90536 10.41848 0.02251 -0.05478 0.02269 -271.71902 837.39849 461.67927 0.03283 0.00000 0.00000 0.00000 - C 0.15622 3.81010 10.75458 0.04761 -0.00325 -0.06105 -20.46444 -71.01893 505.87594 -0.04590 0.00000 0.00000 0.00000 -32 -time= 662.000 (fs) Energy= -186.45151 (Hartree) Temperature= 565.949 (Given Temp.= 612.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.15130 -0.17202 -0.39032 0.03308 0.05461 -0.01818 -403.80756 248.88207 625.68876 -0.00702 0.00000 0.00000 0.00000 - C 0.49918 -0.13527 -0.48646 0.02329 -0.01991 -0.00620 -1189.01172 411.11397 -438.91129 0.01002 0.00000 0.00000 0.00000 - C 6.91277 1.16247 -0.50373 0.02523 -0.14756 0.01415 158.81127 378.32043 244.32354 0.00373 0.00000 0.00000 0.00000 - C -0.19327 1.03255 -0.42116 -0.00990 0.09230 -0.01268 -243.66677 211.27905 1911.34957 -0.00679 0.00000 0.00000 0.00000 - C 2.31907 0.19543 10.60800 0.00618 -0.03689 -0.03061 -776.97815 458.85337 1.23636 -0.00507 0.00000 0.00000 0.00000 - C 5.22215 0.11528 10.40534 -0.08993 0.00985 0.02244 1070.77184 313.28226 332.06049 -0.00730 0.00000 0.00000 0.00000 - C 3.01237 1.39229 10.39417 0.02835 -0.00168 0.02346 113.12936 522.40654 -731.80235 0.00687 0.00000 0.00000 0.00000 - C 4.42912 1.32321 10.52278 0.04888 0.03039 -0.03468 855.32785 394.12220 1103.69630 -0.01661 0.00000 0.00000 0.00000 - C 6.22112 2.27265 -0.54876 -0.04925 0.08876 0.01896 430.53783 -528.38613 -823.04635 0.02773 0.00000 0.00000 0.00000 - C 0.52514 2.35094 -0.39523 -0.05835 -0.03814 -0.01774 -63.15126 63.89766 419.50843 0.00940 0.00000 0.00000 0.00000 - C 6.85406 3.56085 -0.43216 0.04613 -0.02220 -0.01276 -263.21114 92.32961 158.10471 -0.01064 0.00000 0.00000 0.00000 - C -0.20572 3.56888 -0.51965 -0.02022 -0.01284 0.02816 -240.13560 1172.41236 525.89756 -0.01693 0.00000 0.00000 0.00000 - C 2.34846 2.64072 10.36211 -0.01124 -0.01219 0.02542 259.07413 -296.01320 -463.53933 0.00754 0.00000 0.00000 0.00000 - C 5.17649 2.61047 10.46761 -0.03113 -0.03556 -0.02100 1069.12982 9.90025 1000.39895 -0.00056 0.00000 0.00000 0.00000 - C 3.03766 3.87075 10.43724 -0.03197 0.00290 0.01838 506.99010 -782.92113 -1456.68599 0.00475 0.00000 0.00000 0.00000 - C 4.39847 3.79519 10.45592 0.09001 0.03608 -0.00775 54.18712 -187.44012 973.00836 0.01263 0.00000 0.00000 0.00000 - C 1.95125 -0.10815 -0.56708 -0.03343 -0.05964 0.02980 -15.91726 472.56099 -394.16928 0.02108 0.00000 0.00000 0.00000 - C 4.76680 -0.17318 -0.42153 -0.02104 -0.00524 -0.00933 -746.27790 -1666.46795 -328.45121 0.01840 0.00000 0.00000 0.00000 - C 2.63651 1.03786 -0.62912 0.00931 0.09940 0.02409 -1159.80183 261.92174 -1109.14044 -0.00353 0.00000 0.00000 0.00000 - C 4.07006 1.06452 -0.61840 -0.01191 -0.02822 0.02380 -243.88658 -455.85331 -1507.91442 0.00167 0.00000 0.00000 0.00000 - C 6.59489 0.17149 10.46569 0.02185 0.04086 -0.02118 -198.71580 -371.56756 189.78037 0.02393 0.00000 0.00000 0.00000 - C 0.91801 0.12445 10.60630 -0.01864 -0.02574 0.01075 483.77859 -159.09920 -579.06017 0.02252 0.00000 0.00000 0.00000 - C 7.35850 1.40671 10.34018 -0.05648 0.00752 0.01254 538.72506 102.51537 773.39269 -0.02052 0.00000 0.00000 0.00000 - C 0.22813 1.32110 10.43356 0.00774 0.03904 0.01267 751.86993 -54.26847 -564.37995 0.02183 0.00000 0.00000 0.00000 - C 1.87394 2.33357 -0.41029 0.08789 -0.00554 -0.01131 27.56055 -338.32192 705.71469 -0.00852 0.00000 0.00000 0.00000 - C 4.79802 2.23953 -0.50025 -0.02168 0.04712 0.00371 -461.20409 -103.14652 -449.63896 -0.00941 0.00000 0.00000 0.00000 - C 2.64033 3.58908 -0.31164 -0.00819 -0.04681 -0.03506 -1092.07500 -398.32588 -39.02129 -0.01417 0.00000 0.00000 0.00000 - C 4.06067 3.49877 -0.33136 0.00923 0.00401 -0.01973 532.15053 -147.59385 -524.74695 -0.01500 0.00000 0.00000 0.00000 - C 6.58355 2.66941 10.26007 0.02128 -0.03063 0.03538 -564.33289 36.09625 -270.75508 -0.02110 0.00000 0.00000 0.00000 - C 0.96677 2.54791 10.54680 -0.05887 0.04556 -0.00431 815.92600 -202.47232 -113.24264 -0.01006 0.00000 0.00000 0.00000 - C 7.28622 3.91164 10.42416 0.02686 -0.06637 0.02054 -184.06558 628.30936 567.74568 0.03179 0.00000 0.00000 0.00000 - C 0.15800 3.80924 10.75721 0.04698 -0.00314 -0.06209 178.26913 -86.32590 262.59927 -0.05065 0.00000 0.00000 0.00000 -32 -time= 663.000 (fs) Energy= -186.44919 (Hartree) Temperature= 555.526 (Given Temp.= 612.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.14855 -0.16718 -0.38467 0.03197 0.04537 -0.01963 -275.24534 483.53846 564.96253 -0.01066 0.00000 0.00000 0.00000 - C 0.48797 -0.13189 -0.49121 0.03460 -0.01571 -0.00256 -1120.69800 337.86718 -475.56235 0.01213 0.00000 0.00000 0.00000 - C 6.91545 1.16017 -0.50063 0.01771 -0.14265 0.01590 268.28902 -229.98184 309.58806 0.00616 0.00000 0.00000 0.00000 - C -0.19618 1.03857 -0.40211 -0.00840 0.08996 -0.01733 -291.06184 602.72173 1905.15936 -0.00487 0.00000 0.00000 0.00000 - C 2.31137 0.19859 10.60673 0.02375 -0.04082 -0.03443 -770.17738 315.71159 -126.78764 -0.00692 0.00000 0.00000 0.00000 - C 5.22936 0.11890 10.40968 -0.09861 0.00752 0.02326 720.64348 362.18471 434.17746 -0.00569 0.00000 0.00000 0.00000 - C 3.01471 1.39757 10.38765 0.03127 -0.01127 0.02680 234.55296 528.16681 -651.49445 0.00343 0.00000 0.00000 0.00000 - C 4.43993 1.32852 10.53264 0.04056 0.02662 -0.03700 1080.85243 530.93634 985.66224 -0.01964 0.00000 0.00000 0.00000 - C 6.22347 2.27095 -0.55640 -0.05332 0.08960 0.02054 234.98013 -169.86652 -763.81271 0.02565 0.00000 0.00000 0.00000 - C 0.52205 2.35000 -0.39167 -0.05480 -0.03094 -0.01531 -308.90593 -94.15324 355.61061 0.00377 0.00000 0.00000 0.00000 - C 6.85329 3.56087 -0.43108 0.04273 -0.01800 -0.01205 -76.60596 1.67941 108.64058 -0.00883 0.00000 0.00000 0.00000 - C -0.20903 3.58035 -0.51309 -0.01973 -0.02711 0.02633 -330.63999 1147.38032 656.67455 -0.01502 0.00000 0.00000 0.00000 - C 2.35064 2.63717 10.35843 -0.00889 -0.00833 0.02332 218.35628 -354.29658 -368.48193 0.01477 0.00000 0.00000 0.00000 - C 5.18614 2.60908 10.47698 -0.04012 -0.03213 -0.02069 965.02322 -138.68520 937.06148 0.00595 0.00000 0.00000 0.00000 - C 3.04152 3.86285 10.42309 -0.03342 0.01363 0.02340 385.59031 -789.99368 -1415.42550 0.00043 0.00000 0.00000 0.00000 - C 4.40279 3.79478 10.46556 0.08933 0.03627 -0.01003 432.20443 -41.02642 964.47199 0.00923 0.00000 0.00000 0.00000 - C 1.94968 -0.10581 -0.56988 -0.04140 -0.06392 0.02931 -156.23009 234.51550 -279.05960 0.01826 0.00000 0.00000 0.00000 - C 4.75827 -0.19048 -0.42528 -0.01121 0.01520 -0.01117 -852.63336 -1729.26429 -375.50867 0.02117 0.00000 0.00000 0.00000 - C 2.62501 1.04471 -0.63947 0.02139 0.09210 0.02571 -1149.28412 684.32393 -1035.44429 -0.00046 0.00000 0.00000 0.00000 - C 4.06707 1.05867 -0.63285 -0.01524 -0.02588 0.02636 -299.69723 -585.15156 -1445.22779 -0.00470 0.00000 0.00000 0.00000 - C 6.59376 0.16940 10.46675 0.03013 0.04687 -0.01885 -112.16004 -209.69053 105.84826 0.02838 0.00000 0.00000 0.00000 - C 0.92219 0.12174 10.60082 -0.02481 -0.02306 0.01113 417.62794 -270.74792 -548.20298 0.02788 0.00000 0.00000 0.00000 - C 7.36166 1.40808 10.34863 -0.05567 0.00669 0.00953 315.52999 136.50256 844.85803 -0.02346 0.00000 0.00000 0.00000 - C 0.23615 1.32218 10.42831 0.00137 0.03803 0.01437 802.69346 107.77210 -525.14068 0.01944 0.00000 0.00000 0.00000 - C 1.87790 2.32987 -0.40353 0.07356 -0.00272 -0.01433 396.04626 -369.82539 675.70864 -0.00426 0.00000 0.00000 0.00000 - C 4.79238 2.24045 -0.50470 -0.01428 0.03840 0.00147 -563.25230 91.50624 -445.09319 -0.00931 0.00000 0.00000 0.00000 - C 2.62880 3.58304 -0.31351 0.00549 -0.03919 -0.03523 -1153.12683 -604.01989 -186.67661 -0.01843 0.00000 0.00000 0.00000 - C 4.06650 3.49742 -0.33756 -0.00887 -0.00450 -0.01840 583.81253 -134.42772 -620.13055 -0.01061 0.00000 0.00000 0.00000 - C 6.57866 2.66850 10.25878 0.03423 -0.02821 0.03819 -489.09388 -91.24378 -129.27233 -0.02035 0.00000 0.00000 0.00000 - C 0.97267 2.54774 10.54546 -0.06296 0.04519 -0.00478 589.53548 -16.75181 -133.99198 -0.00949 0.00000 0.00000 0.00000 - C 7.28545 3.91530 10.43083 0.02973 -0.07384 0.01811 -76.15618 365.93288 667.67224 0.02935 0.00000 0.00000 0.00000 - C 0.16179 3.80822 10.75730 0.04414 -0.00318 -0.06231 379.23053 -101.61341 9.21722 -0.05332 0.00000 0.00000 0.00000 -32 -time= 664.000 (fs) Energy= -186.45314 (Hartree) Temperature= 590.230 (Given Temp.= 611.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.14706 -0.16033 -0.37970 0.02998 0.03309 -0.02095 -148.31800 685.56484 496.97220 -0.01386 0.00000 0.00000 0.00000 - C 0.47793 -0.12909 -0.49619 0.04329 -0.00898 0.00158 -1003.93873 280.56878 -498.14627 0.01340 0.00000 0.00000 0.00000 - C 6.91894 1.15184 -0.49679 0.00367 -0.12470 0.01668 349.10041 -832.91360 383.94129 0.00737 0.00000 0.00000 0.00000 - C -0.19951 1.04852 -0.38330 -0.00470 0.08050 -0.02193 -333.54076 994.41778 1880.35725 -0.00200 0.00000 0.00000 0.00000 - C 2.30447 0.20012 10.60399 0.04009 -0.04270 -0.03754 -690.06377 152.71216 -274.02883 -0.00823 0.00000 0.00000 0.00000 - C 5.23261 0.12292 10.41510 -0.09928 0.00513 0.02355 325.83735 402.71676 542.47880 -0.00367 0.00000 0.00000 0.00000 - C 3.01843 1.40251 10.38210 0.03283 -0.02045 0.02989 371.28486 494.20677 -555.56886 -0.00073 0.00000 0.00000 0.00000 - C 4.45271 1.33508 10.54119 0.02901 0.02205 -0.03871 1277.68826 655.67283 855.49489 -0.02118 0.00000 0.00000 0.00000 - C 6.22364 2.27296 -0.56336 -0.05107 0.07979 0.02218 17.60937 200.95333 -696.92261 0.02122 0.00000 0.00000 0.00000 - C 0.51659 2.34774 -0.38867 -0.04623 -0.02214 -0.01262 -546.08600 -226.05029 300.46323 -0.00253 0.00000 0.00000 0.00000 - C 6.85429 3.56013 -0.43047 0.03652 -0.01207 -0.01082 100.33865 -73.61348 60.97836 -0.00559 0.00000 0.00000 0.00000 - C -0.21324 3.59098 -0.50525 -0.01783 -0.04051 0.02403 -421.55583 1062.63878 783.38365 -0.01174 0.00000 0.00000 0.00000 - C 2.35251 2.63319 10.35563 -0.00681 -0.00422 0.02133 186.56142 -398.05374 -280.03904 0.02173 0.00000 0.00000 0.00000 - C 5.19435 2.60631 10.48572 -0.04588 -0.02649 -0.02032 821.20840 -276.68234 873.95665 0.01231 0.00000 0.00000 0.00000 - C 3.04407 3.85532 10.40956 -0.02982 0.02239 0.02810 255.32882 -752.71683 -1352.84442 -0.00409 0.00000 0.00000 0.00000 - C 4.41096 3.79588 10.47503 0.08132 0.03522 -0.01221 816.98135 109.78338 946.69948 0.00482 0.00000 0.00000 0.00000 - C 1.94635 -0.10608 -0.57151 -0.04540 -0.06186 0.02800 -333.48175 -27.18154 -163.28120 0.01369 0.00000 0.00000 0.00000 - C 4.74906 -0.20756 -0.42960 0.00088 0.03681 -0.01283 -920.94482 -1708.91712 -431.61454 0.02316 0.00000 0.00000 0.00000 - C 2.61413 1.05558 -0.64901 0.03071 0.07604 0.02717 -1088.56290 1087.03328 -953.70806 0.00203 0.00000 0.00000 0.00000 - C 4.06335 1.05159 -0.64656 -0.01778 -0.02085 0.02881 -371.04983 -708.13954 -1371.03523 -0.01084 0.00000 0.00000 0.00000 - C 6.59388 0.16921 10.46704 0.03523 0.04808 -0.01633 11.12722 -18.71541 29.64203 0.03085 0.00000 0.00000 0.00000 - C 0.92543 0.11800 10.59566 -0.02981 -0.01781 0.01073 324.18281 -374.05738 -515.30240 0.03247 0.00000 0.00000 0.00000 - C 7.36256 1.40976 10.35769 -0.05151 0.00537 0.00640 90.33961 167.92712 905.97078 -0.02478 0.00000 0.00000 0.00000 - C 0.24444 1.32488 10.42353 -0.00662 0.03512 0.01619 828.51667 269.69074 -478.06215 0.01573 0.00000 0.00000 0.00000 - C 1.88504 2.32597 -0.39721 0.05305 -0.00001 -0.01706 713.87161 -390.46764 632.67770 0.00036 0.00000 0.00000 0.00000 - C 4.78601 2.24299 -0.50920 -0.00676 0.02795 -0.00086 -637.15135 254.55204 -450.04321 -0.00854 0.00000 0.00000 0.00000 - C 2.61721 3.57520 -0.31689 0.01859 -0.02937 -0.03491 -1159.04616 -783.21339 -338.79082 -0.02081 0.00000 0.00000 0.00000 - C 4.07212 3.49585 -0.34468 -0.02676 -0.01372 -0.01691 561.28905 -156.62317 -712.62679 -0.00533 0.00000 0.00000 0.00000 - C 6.57508 2.66638 10.25905 0.04508 -0.02536 0.04066 -358.08517 -211.64285 27.41275 -0.01900 0.00000 0.00000 0.00000 - C 0.97607 2.54946 10.54388 -0.06381 0.04322 -0.00540 340.69253 172.02550 -157.30622 -0.00825 0.00000 0.00000 0.00000 - C 7.28592 3.91596 10.43843 0.03068 -0.07629 0.01548 46.37162 65.98615 760.23893 0.02576 0.00000 0.00000 0.00000 - C 0.16753 3.80705 10.75478 0.03926 -0.00328 -0.06165 573.49506 -117.46191 -251.34731 -0.05372 0.00000 0.00000 0.00000 -32 -time= 665.000 (fs) Energy= -186.46104 (Hartree) Temperature= 662.947 (Given Temp.= 611.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.14680 -0.15191 -0.37548 0.02696 0.01845 -0.02206 -26.56063 841.42150 421.82265 -0.01625 0.00000 0.00000 0.00000 - C 0.46945 -0.12659 -0.50123 0.04892 -0.00085 0.00625 -848.05761 250.06370 -504.07594 0.01367 0.00000 0.00000 0.00000 - C 6.92268 1.13808 -0.49216 -0.01433 -0.09621 0.01638 373.24307 -1376.00710 463.48552 0.00765 0.00000 0.00000 0.00000 - C -0.20313 1.06208 -0.36494 0.00041 0.06431 -0.02649 -361.66605 1356.57923 1836.05941 0.00166 0.00000 0.00000 0.00000 - C 2.29907 0.19990 10.59961 0.05388 -0.04292 -0.03982 -539.65866 -22.18809 -438.09669 -0.00908 0.00000 0.00000 0.00000 - C 5.23180 0.12727 10.42165 -0.09135 0.00271 0.02321 -81.61346 434.39046 654.80020 -0.00137 0.00000 0.00000 0.00000 - C 3.02361 1.40672 10.37765 0.03288 -0.02836 0.03259 518.07234 421.08799 -444.40408 -0.00533 0.00000 0.00000 0.00000 - C 4.46702 1.34272 10.54834 0.01470 0.01657 -0.03974 1431.39321 764.54199 715.06570 -0.02103 0.00000 0.00000 0.00000 - C 6.22169 2.27836 -0.56958 -0.04407 0.06177 0.02396 -195.76991 540.10423 -621.62436 0.01481 0.00000 0.00000 0.00000 - C 0.50906 2.34450 -0.38612 -0.03412 -0.01184 -0.00968 -753.45559 -324.46178 255.23195 -0.00884 0.00000 0.00000 0.00000 - C 6.85685 3.55887 -0.43029 0.02799 -0.00530 -0.00915 255.77121 -126.00173 17.25749 -0.00135 0.00000 0.00000 0.00000 - C -0.21831 3.60018 -0.49621 -0.01429 -0.05176 0.02137 -506.88037 919.88035 903.81984 -0.00761 0.00000 0.00000 0.00000 - C 2.35414 2.62894 10.35365 -0.00518 -0.00015 0.01957 162.73188 -425.77320 -197.76674 0.02793 0.00000 0.00000 0.00000 - C 5.20085 2.60237 10.49383 -0.04750 -0.01851 -0.02005 649.82280 -394.55416 810.98647 0.01805 0.00000 0.00000 0.00000 - C 3.04544 3.84854 10.39687 -0.02216 0.02907 0.03246 136.90453 -677.96703 -1269.32498 -0.00843 0.00000 0.00000 0.00000 - C 4.42274 3.79848 10.48422 0.06689 0.03288 -0.01443 1178.05818 260.01215 919.51675 -0.00031 0.00000 0.00000 0.00000 - C 1.94103 -0.10895 -0.57201 -0.04544 -0.05393 0.02586 -531.99026 -286.86354 -50.15669 0.00755 0.00000 0.00000 0.00000 - C 4.73966 -0.22354 -0.43456 0.01384 0.05806 -0.01421 -940.52733 -1597.96321 -496.19393 0.02400 0.00000 0.00000 0.00000 - C 2.60425 1.06990 -0.65765 0.03744 0.05171 0.02844 -987.49925 1432.83046 -864.00638 0.00391 0.00000 0.00000 0.00000 - C 4.05881 1.04345 -0.65941 -0.01919 -0.01352 0.03099 -454.86161 -813.31473 -1284.98376 -0.01640 0.00000 0.00000 0.00000 - C 6.59546 0.17103 10.46667 0.03650 0.04428 -0.01364 158.89667 182.12771 -37.96541 0.03102 0.00000 0.00000 0.00000 - C 0.92751 0.11342 10.59083 -0.03264 -0.01020 0.00962 207.55775 -458.07485 -483.35687 0.03585 0.00000 0.00000 0.00000 - C 7.36133 1.41170 10.36724 -0.04436 0.00363 0.00320 -123.04601 194.65335 955.69086 -0.02434 0.00000 0.00000 0.00000 - C 0.25266 1.32911 10.41931 -0.01566 0.03047 0.01811 821.71627 423.54334 -422.32601 0.01104 0.00000 0.00000 0.00000 - C 1.89458 2.32196 -0.39143 0.02841 0.00280 -0.01926 954.00049 -400.35079 577.26863 0.00537 0.00000 0.00000 0.00000 - C 4.77920 2.24677 -0.51385 0.00050 0.01635 -0.00318 -681.55149 378.01022 -464.95751 -0.00724 0.00000 0.00000 0.00000 - C 2.60611 3.56595 -0.32183 0.03048 -0.01765 -0.03413 -1110.49492 -925.94040 -493.45192 -0.02139 0.00000 0.00000 0.00000 - C 4.07675 3.49367 -0.35270 -0.04332 -0.02242 -0.01535 463.41832 -218.01729 -801.38608 0.00044 0.00000 0.00000 0.00000 - C 6.57329 2.66315 10.26104 0.05283 -0.02221 0.04286 -178.38992 -323.15674 198.38273 -0.01712 0.00000 0.00000 0.00000 - C 0.97690 2.55303 10.54204 -0.06097 0.03962 -0.00622 82.12939 357.30883 -183.83648 -0.00641 0.00000 0.00000 0.00000 - C 7.28768 3.91344 10.44688 0.02965 -0.07347 0.01264 175.96197 -251.75408 844.27905 0.02126 0.00000 0.00000 0.00000 - C 0.17505 3.80571 10.74963 0.03249 -0.00344 -0.06006 752.34500 -134.16679 -515.75345 -0.05172 0.00000 0.00000 0.00000 -32 -time= 666.000 (fs) Energy= -186.46944 (Hartree) Temperature= 754.210 (Given Temp.= 611.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.14765 -0.14252 -0.37208 0.02265 0.00201 -0.02287 85.60014 939.51835 339.92004 -0.01756 0.00000 0.00000 0.00000 - C 0.46281 -0.12406 -0.50614 0.05138 0.00702 0.01142 -664.33076 252.70601 -490.39592 0.01288 0.00000 0.00000 0.00000 - C 6.92590 1.11995 -0.48672 -0.03256 -0.06094 0.01513 322.48154 -1812.79705 543.54587 0.00755 0.00000 0.00000 0.00000 - C -0.20682 1.07868 -0.34724 0.00556 0.04242 -0.03097 -368.93965 1659.42064 1770.69551 0.00574 0.00000 0.00000 0.00000 - C 2.29579 0.19787 10.59345 0.06393 -0.04185 -0.04116 -327.52174 -202.40157 -615.63672 -0.00958 0.00000 0.00000 0.00000 - C 5.22714 0.13183 10.42933 -0.07527 0.00042 0.02229 -466.03094 456.50117 768.16547 0.00113 0.00000 0.00000 0.00000 - C 3.03029 1.40985 10.37446 0.03131 -0.03430 0.03472 668.53738 312.83411 -319.00684 -0.01003 0.00000 0.00000 0.00000 - C 4.48230 1.35125 10.55401 -0.00187 0.01005 -0.04003 1528.38779 852.84557 566.42051 -0.01910 0.00000 0.00000 0.00000 - C 6.21784 2.28649 -0.57495 -0.03474 0.03931 0.02574 -385.12572 812.07304 -536.75739 0.00709 0.00000 0.00000 0.00000 - C 0.49991 2.34067 -0.38391 -0.02008 -0.00005 -0.00659 -914.97596 -382.06795 221.05208 -0.01439 0.00000 0.00000 0.00000 - C 6.86064 3.55736 -0.43050 0.01776 0.00144 -0.00711 379.25378 -151.27990 -20.60320 0.00328 0.00000 0.00000 0.00000 - C -0.22410 3.60744 -0.48606 -0.00901 -0.05975 0.01836 -579.27801 726.04857 1015.65445 -0.00322 0.00000 0.00000 0.00000 - C 2.35559 2.62457 10.35244 -0.00401 0.00359 0.01807 145.04482 -436.96286 -120.76418 0.03283 0.00000 0.00000 0.00000 - C 5.20552 2.59755 10.50130 -0.04438 -0.00816 -0.02006 467.08640 -481.81303 747.14606 0.02275 0.00000 0.00000 0.00000 - C 3.04591 3.84281 10.38522 -0.01198 0.03369 0.03640 47.51008 -573.06397 -1164.93607 -0.01224 0.00000 0.00000 0.00000 - C 4.43761 3.80252 10.49304 0.04768 0.02903 -0.01673 1487.22656 404.08365 881.89285 -0.00571 0.00000 0.00000 0.00000 - C 1.93367 -0.11414 -0.57144 -0.04209 -0.04170 0.02300 -735.40504 -519.70201 56.85541 0.00037 0.00000 0.00000 0.00000 - C 4.73060 -0.23749 -0.44024 0.02605 0.07699 -0.01513 -905.91884 -1394.54143 -567.95877 0.02336 0.00000 0.00000 0.00000 - C 2.59570 1.08675 -0.66531 0.04222 0.02106 0.02916 -855.29947 1684.79263 -766.40040 0.00522 0.00000 0.00000 0.00000 - C 4.05334 1.03455 -0.67128 -0.01935 -0.00464 0.03282 -546.50226 -890.07507 -1187.10441 -0.02104 0.00000 0.00000 0.00000 - C 6.59862 0.17475 10.46571 0.03383 0.03583 -0.01072 315.57392 372.01395 -96.00571 0.02880 0.00000 0.00000 0.00000 - C 0.92827 0.10830 10.58628 -0.03242 -0.00058 0.00787 76.03601 -512.13198 -455.09420 0.03759 0.00000 0.00000 0.00000 - C 7.35821 1.41385 10.37717 -0.03476 0.00146 -0.00005 -311.79685 214.68615 992.74907 -0.02211 0.00000 0.00000 0.00000 - C 0.26042 1.33473 10.41574 -0.02509 0.02423 0.02009 776.51764 561.59314 -356.97796 0.00576 0.00000 0.00000 0.00000 - C 1.90555 2.31798 -0.38632 0.00179 0.00603 -0.02079 1096.54249 -398.53832 510.93396 0.01063 0.00000 0.00000 0.00000 - C 4.77223 2.25133 -0.51875 0.00721 0.00416 -0.00537 -696.36766 455.80777 -489.78250 -0.00557 0.00000 0.00000 0.00000 - C 2.59600 3.55572 -0.32831 0.04068 -0.00455 -0.03283 -1010.45994 -1022.74520 -648.53529 -0.02051 0.00000 0.00000 0.00000 - C 4.07969 3.49050 -0.36155 -0.05730 -0.02891 -0.01386 293.55398 -317.27314 -885.49444 0.00618 0.00000 0.00000 0.00000 - C 6.57368 2.65891 10.26486 0.05658 -0.01875 0.04477 38.30505 -424.13383 382.69321 -0.01483 0.00000 0.00000 0.00000 - C 0.97519 2.55835 10.53990 -0.05433 0.03434 -0.00728 -171.06783 532.00157 -214.42269 -0.00398 0.00000 0.00000 0.00000 - C 7.29072 3.90779 10.45606 0.02690 -0.06564 0.00969 304.39070 -565.52234 918.09913 0.01608 0.00000 0.00000 0.00000 - C 0.18412 3.80419 10.74183 0.02383 -0.00341 -0.05757 906.97238 -151.87668 -779.94691 -0.04736 0.00000 0.00000 0.00000 -32 -time= 667.000 (fs) Energy= -186.47506 (Hartree) Temperature= 839.615 (Given Temp.= 610.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.14948 -0.13282 -0.36956 0.01674 -0.01559 -0.02334 182.32038 970.01323 252.19031 -0.01758 0.00000 0.00000 0.00000 - C 0.45816 -0.12118 -0.51068 0.05059 0.01309 0.01686 -465.02370 288.01417 -454.18602 0.01107 0.00000 0.00000 0.00000 - C 6.92784 1.09885 -0.48053 -0.04725 -0.02262 0.01320 193.82571 -2110.24006 619.54934 0.00752 0.00000 0.00000 0.00000 - C -0.21036 1.09744 -0.33041 0.00906 0.01645 -0.03524 -354.37049 1875.86653 1682.64902 0.00971 0.00000 0.00000 0.00000 - C 2.29512 0.19405 10.58543 0.06940 -0.03965 -0.04150 -67.78490 -382.19122 -802.31995 -0.00979 0.00000 0.00000 0.00000 - C 5.21922 0.13652 10.43812 -0.05254 -0.00143 0.02066 -791.83453 469.00326 879.37713 0.00371 0.00000 0.00000 0.00000 - C 3.03844 1.41162 10.37265 0.02802 -0.03771 0.03611 815.19490 176.70960 -181.33349 -0.01454 0.00000 0.00000 0.00000 - C 4.49787 1.36040 10.55813 -0.01996 0.00243 -0.03953 1556.42412 914.92117 412.22597 -0.01550 0.00000 0.00000 0.00000 - C 6.21244 2.29644 -0.57937 -0.02523 0.01607 0.02733 -539.49209 995.61506 -441.74383 -0.00113 0.00000 0.00000 0.00000 - C 0.48970 2.33676 -0.38192 -0.00541 0.01296 -0.00355 -1020.46482 -391.23673 198.63849 -0.01856 0.00000 0.00000 0.00000 - C 6.86527 3.55587 -0.43101 0.00652 0.00729 -0.00483 462.43758 -148.78971 -50.87431 0.00764 0.00000 0.00000 0.00000 - C -0.23041 3.61237 -0.47490 -0.00200 -0.06360 0.01504 -630.59139 493.15852 1116.25164 0.00075 0.00000 0.00000 0.00000 - C 2.35690 2.62024 10.35196 -0.00318 0.00669 0.01682 131.67069 -432.20159 -48.08119 0.03590 0.00000 0.00000 0.00000 - C 5.20844 2.59228 10.50811 -0.03652 0.00435 -0.02040 292.39455 -527.22874 680.70044 0.02607 0.00000 0.00000 0.00000 - C 3.04590 3.83835 10.37482 -0.00096 0.03617 0.03978 -1.52360 -445.58725 -1040.06924 -0.01514 0.00000 0.00000 0.00000 - C 4.45483 3.80787 10.50137 0.02562 0.02361 -0.01891 1721.59311 535.03492 832.57705 -0.01088 0.00000 0.00000 0.00000 - C 1.92439 -0.12121 -0.56990 -0.03605 -0.02726 0.01956 -928.75602 -706.32218 154.33251 -0.00711 0.00000 0.00000 0.00000 - C 4.72242 -0.24854 -0.44669 0.03573 0.09123 -0.01560 -818.22501 -1105.21421 -644.64710 0.02108 0.00000 0.00000 0.00000 - C 2.58871 1.10488 -0.67194 0.04564 -0.01308 0.02920 -698.77316 1812.45440 -662.48118 0.00602 0.00000 0.00000 0.00000 - C 4.04694 1.02525 -0.68206 -0.01799 0.00510 0.03417 -640.28037 -930.34000 -1077.73117 -0.02445 0.00000 0.00000 0.00000 - C 6.60326 0.18006 10.46427 0.02773 0.02347 -0.00743 464.47129 530.65277 -143.15648 0.02434 0.00000 0.00000 0.00000 - C 0.92769 0.10303 10.58195 -0.02851 0.01049 0.00561 -57.78945 -526.57617 -432.92412 0.03730 0.00000 0.00000 0.00000 - C 7.35357 1.41611 10.38733 -0.02319 -0.00113 -0.00319 -464.55599 225.84706 1015.80155 -0.01817 0.00000 0.00000 0.00000 - C 0.26732 1.34149 10.41293 -0.03423 0.01674 0.02202 689.78243 676.16489 -281.38039 0.00028 0.00000 0.00000 0.00000 - C 1.91684 2.31415 -0.38196 -0.02462 0.00988 -0.02145 1129.76031 -382.64966 435.91941 0.01600 0.00000 0.00000 0.00000 - C 4.76541 2.25617 -0.52398 0.01300 -0.00789 -0.00740 -682.56199 483.94832 -523.78891 -0.00362 0.00000 0.00000 0.00000 - C 2.58736 3.54506 -0.33633 0.04876 0.00913 -0.03111 -864.04220 -1065.76648 -801.15752 -0.01866 0.00000 0.00000 0.00000 - C 4.08029 3.48605 -0.37119 -0.06746 -0.03132 -0.01257 60.72665 -445.63959 -964.30071 0.01129 0.00000 0.00000 0.00000 - C 6.57644 2.65378 10.27065 0.05585 -0.01493 0.04638 275.86588 -512.51018 578.90549 -0.01224 0.00000 0.00000 0.00000 - C 0.97116 2.56524 10.53740 -0.04400 0.02723 -0.00863 -402.37772 688.15326 -249.96637 -0.00097 0.00000 0.00000 0.00000 - C 7.29496 3.89926 10.46586 0.02297 -0.05359 0.00654 424.06353 -853.36635 980.13512 0.01041 0.00000 0.00000 0.00000 - C 0.19440 3.80249 10.73144 0.01339 -0.00283 -0.05409 1027.91631 -169.69705 -1039.11148 -0.04077 0.00000 0.00000 0.00000 -32 -time= 668.000 (fs) Energy= -186.47583 (Hartree) Temperature= 898.476 (Given Temp.= 610.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.15204 -0.12356 -0.36796 0.00897 -0.03372 -0.02339 256.18316 925.62520 159.96686 -0.01612 0.00000 0.00000 0.00000 - C 0.45552 -0.11769 -0.51462 0.04665 0.01626 0.02237 -263.54008 348.91485 -393.49575 0.00840 0.00000 0.00000 0.00000 - C 6.92785 1.07635 -0.47365 -0.05543 0.01604 0.01088 0.55104 -2249.85304 687.86908 0.00782 0.00000 0.00000 0.00000 - C -0.21360 1.11728 -0.31470 0.00952 -0.01189 -0.03913 -324.09223 1984.73781 1571.28459 0.01309 0.00000 0.00000 0.00000 - C 2.29732 0.18849 10.57550 0.06989 -0.03629 -0.04078 220.76250 -556.02604 -992.96414 -0.00972 0.00000 0.00000 0.00000 - C 5.20894 0.14125 10.44797 -0.02549 -0.00255 0.01839 -1028.31108 473.08964 984.45871 0.00621 0.00000 0.00000 0.00000 - C 3.04794 1.41185 10.37231 0.02305 -0.03837 0.03664 949.72897 22.92560 -34.36895 -0.01865 0.00000 0.00000 0.00000 - C 4.51293 1.36985 10.56069 -0.03855 -0.00614 -0.03830 1506.29017 944.66097 255.80391 -0.01045 0.00000 0.00000 0.00000 - C 6.20588 2.30728 -0.58274 -0.01688 -0.00533 0.02859 -656.43825 1084.08554 -337.04861 -0.00917 0.00000 0.00000 0.00000 - C 0.47906 2.33331 -0.38004 0.00892 0.02668 -0.00070 -1064.85886 -345.43571 187.98336 -0.02090 0.00000 0.00000 0.00000 - C 6.87026 3.55465 -0.43173 -0.00499 0.01164 -0.00249 499.56654 -121.45905 -72.21746 0.01119 0.00000 0.00000 0.00000 - C -0.23693 3.61475 -0.46287 0.00645 -0.06287 0.01147 -652.41062 237.97689 1202.87712 0.00380 0.00000 0.00000 0.00000 - C 2.35812 2.61611 10.35217 -0.00242 0.00899 0.01581 121.22478 -413.46746 21.10197 0.03668 0.00000 0.00000 0.00000 - C 5.20990 2.58708 10.51421 -0.02459 0.01854 -0.02096 146.05881 -520.27900 609.93887 0.02781 0.00000 0.00000 0.00000 - C 3.04584 3.83531 10.36585 0.00956 0.03634 0.04247 -5.54074 -303.93977 -896.12554 -0.01681 0.00000 0.00000 0.00000 - C 4.47348 3.81432 10.50908 0.00258 0.01651 -0.02095 1865.46175 645.17742 771.28136 -0.01536 0.00000 0.00000 0.00000 - C 1.91339 -0.12956 -0.56750 -0.02785 -0.01253 0.01583 -1099.26601 -835.29430 239.30592 -0.01405 0.00000 0.00000 0.00000 - C 4.71555 -0.25602 -0.45392 0.04160 0.09875 -0.01551 -686.41840 -747.57220 -723.68740 0.01712 0.00000 0.00000 0.00000 - C 2.58348 1.12284 -0.67749 0.04777 -0.04752 0.02848 -522.99010 1796.58560 -554.67890 0.00644 0.00000 0.00000 0.00000 - C 4.03965 1.01596 -0.69164 -0.01499 0.01498 0.03500 -729.11708 -928.89275 -958.06141 -0.02638 0.00000 0.00000 0.00000 - C 6.60917 0.18646 10.46250 0.01912 0.00839 -0.00377 590.27758 640.12076 -177.34292 0.01798 0.00000 0.00000 0.00000 - C 0.92591 0.09809 10.57776 -0.02096 0.02229 0.00297 -178.14750 -493.96430 -418.78648 0.03477 0.00000 0.00000 0.00000 - C 7.34785 1.41837 10.39757 -0.01022 -0.00415 -0.00615 -571.39636 225.99858 1024.13198 -0.01269 0.00000 0.00000 0.00000 - C 0.27293 1.34910 10.41097 -0.04238 0.00844 0.02381 561.48109 760.60747 -195.44164 -0.00509 0.00000 0.00000 0.00000 - C 1.92736 2.31066 -0.37841 -0.04885 0.01423 -0.02133 1051.05140 -349.52210 355.52619 0.02116 0.00000 0.00000 0.00000 - C 4.75898 2.26079 -0.52964 0.01754 -0.01909 -0.00911 -642.83687 461.34084 -565.96167 -0.00139 0.00000 0.00000 0.00000 - C 2.58058 3.53456 -0.34581 0.05434 0.02243 -0.02897 -678.75178 -1050.36502 -948.34212 -0.01624 0.00000 0.00000 0.00000 - C 4.07810 3.48019 -0.38157 -0.07278 -0.02811 -0.01163 -219.85017 -586.00156 -1037.51090 0.01524 0.00000 0.00000 0.00000 - C 6.58159 2.64793 10.27850 0.05062 -0.01059 0.04756 515.15173 -585.83904 785.01909 -0.00943 0.00000 0.00000 0.00000 - C 0.96521 2.57340 10.53449 -0.03039 0.01823 -0.01025 -594.82361 816.68616 -291.42773 0.00258 0.00000 0.00000 0.00000 - C 7.30025 3.88830 10.47614 0.01849 -0.03850 0.00325 529.12857 -1095.51566 1028.35383 0.00440 0.00000 0.00000 0.00000 - C 0.20546 3.80064 10.71856 0.00150 -0.00122 -0.04970 1105.87164 -185.10635 -1287.44121 -0.03224 0.00000 0.00000 0.00000 -32 -time= 669.000 (fs) Energy= -186.47136 (Hartree) Temperature= 919.711 (Given Temp.= 610.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.15502 -0.11554 -0.36731 -0.00065 -0.05162 -0.02307 298.45744 802.25600 65.29376 -0.01320 0.00000 0.00000 0.00000 - C 0.45478 -0.11346 -0.51769 0.03962 0.01617 0.02769 -73.75231 423.31108 -307.56206 0.00514 0.00000 0.00000 0.00000 - C 6.92554 1.05410 -0.46619 -0.05603 0.05321 0.00852 -230.75261 -2225.02117 746.09066 0.00852 0.00000 0.00000 0.00000 - C -0.21651 1.13701 -0.30032 0.00659 -0.04069 -0.04244 -290.41540 1972.32059 1437.35601 0.01544 0.00000 0.00000 0.00000 - C 2.30249 0.18131 10.56368 0.06566 -0.03157 -0.03890 516.59471 -717.87331 -1181.81512 -0.00929 0.00000 0.00000 0.00000 - C 5.19740 0.14597 10.45877 0.00319 -0.00265 0.01555 -1153.93788 471.32586 1079.60256 0.00856 0.00000 0.00000 0.00000 - C 3.05858 1.41048 10.37348 0.01653 -0.03638 0.03624 1063.74130 -136.76565 117.83722 -0.02212 0.00000 0.00000 0.00000 - C 4.52667 1.37921 10.56170 -0.05633 -0.01520 -0.03644 1373.65648 936.76546 100.70030 -0.00436 0.00000 0.00000 0.00000 - C 6.19848 2.31810 -0.58498 -0.01015 -0.02344 0.02938 -739.13753 1082.17249 -224.11175 -0.01656 0.00000 0.00000 0.00000 - C 0.46858 2.33090 -0.37815 0.02221 0.04004 0.00182 -1047.56918 -240.55021 188.53261 -0.02119 0.00000 0.00000 0.00000 - C 6.87514 3.55390 -0.43257 -0.01610 0.01405 -0.00023 488.11973 -75.14170 -84.02730 0.01369 0.00000 0.00000 0.00000 - C -0.24331 3.61455 -0.45013 0.01568 -0.05765 0.00768 -637.68724 -19.91697 1273.22838 0.00561 0.00000 0.00000 0.00000 - C 2.35925 2.61227 10.35304 -0.00151 0.01044 0.01499 113.43540 -383.67405 87.42634 0.03499 0.00000 0.00000 0.00000 - C 5.21037 2.58255 10.51955 -0.00994 0.03338 -0.02156 46.17868 -452.64961 533.84583 0.02786 0.00000 0.00000 0.00000 - C 3.04619 3.83373 10.35850 0.01865 0.03407 0.04425 34.26147 -157.95443 -735.71894 -0.01714 0.00000 0.00000 0.00000 - C 4.49259 3.82158 10.51606 -0.01967 0.00795 -0.02269 1911.20315 726.16809 698.26708 -0.01880 0.00000 0.00000 0.00000 - C 1.90103 -0.13859 -0.56441 -0.01766 0.00110 0.01197 -1236.05197 -903.21014 309.78312 -0.01974 0.00000 0.00000 0.00000 - C 4.71030 -0.25951 -0.46194 0.04305 0.09839 -0.01489 -525.63205 -349.46556 -802.02867 0.01164 0.00000 0.00000 0.00000 - C 2.58015 1.13916 -0.68195 0.04812 -0.07902 0.02723 -333.40165 1631.94502 -446.25240 0.00653 0.00000 0.00000 0.00000 - C 4.03159 1.00712 -0.69994 -0.01038 0.02428 0.03532 -805.31953 -883.75873 -830.00485 -0.02662 0.00000 0.00000 0.00000 - C 6.61598 0.19333 10.46054 0.00917 -0.00800 0.00036 681.13456 687.14454 -196.43106 0.01024 0.00000 0.00000 0.00000 - C 0.92322 0.09399 10.57362 -0.01044 0.03384 0.00002 -268.92154 -410.19647 -414.27306 0.03001 0.00000 0.00000 0.00000 - C 7.34160 1.42050 10.40775 0.00352 -0.00770 -0.00875 -624.70828 212.93247 1017.61941 -0.00600 0.00000 0.00000 0.00000 - C 0.27689 1.35720 10.40997 -0.04886 -0.00012 0.02535 395.16344 810.11524 -99.78702 -0.01011 0.00000 0.00000 0.00000 - C 1.93602 2.30769 -0.37568 -0.06907 0.01860 -0.02068 866.91311 -296.66095 273.13741 0.02548 0.00000 0.00000 0.00000 - C 4.75316 2.26469 -0.53579 0.02048 -0.02862 -0.01044 -581.65957 390.31923 -614.65270 0.00100 0.00000 0.00000 0.00000 - C 2.57593 3.52479 -0.35668 0.05687 0.03418 -0.02653 -464.67049 -976.43118 -1087.07289 -0.01345 0.00000 0.00000 0.00000 - C 4.07282 3.47304 -0.39262 -0.07267 -0.01906 -0.01106 -527.68134 -714.27650 -1105.52269 0.01771 0.00000 0.00000 0.00000 - C 6.58895 2.64152 10.28848 0.04140 -0.00563 0.04812 736.09450 -641.00489 998.15132 -0.00635 0.00000 0.00000 0.00000 - C 0.95789 2.58248 10.53109 -0.01429 0.00725 -0.01206 -732.75386 908.08894 -339.72369 0.00651 0.00000 0.00000 0.00000 - C 7.30642 3.87553 10.48675 0.01408 -0.02168 -0.00020 616.21666 -1276.68291 1061.14773 -0.00182 0.00000 0.00000 0.00000 - C 0.21679 3.79870 10.70337 -0.01132 0.00192 -0.04444 1132.88179 -193.63058 -1519.03553 -0.02218 0.00000 0.00000 0.00000 -32 -time= 670.000 (fs) Energy= -186.46299 (Hartree) Temperature= 904.558 (Given Temp.= 609.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.15803 -0.10954 -0.36761 -0.01164 -0.06812 -0.02252 300.50712 599.91194 -29.82748 -0.00921 0.00000 0.00000 0.00000 - C 0.45569 -0.10848 -0.51966 0.02987 0.01318 0.03265 90.22487 497.45138 -197.06685 0.00176 0.00000 0.00000 0.00000 - C 6.92086 1.03371 -0.45825 -0.04971 0.08725 0.00643 -467.89519 -2038.60674 793.43249 0.00950 0.00000 0.00000 0.00000 - C -0.21918 1.15535 -0.28749 0.00094 -0.06758 -0.04500 -267.55124 1834.09839 1283.30564 0.01653 0.00000 0.00000 0.00000 - C 2.31047 0.17270 10.55006 0.05740 -0.02522 -0.03580 798.48157 -860.82272 -1362.71496 -0.00837 0.00000 0.00000 0.00000 - C 5.18581 0.15065 10.47038 0.03104 -0.00174 0.01227 -1158.93577 467.76944 1161.52007 0.01077 0.00000 0.00000 0.00000 - C 3.07007 1.40758 10.37619 0.00865 -0.03207 0.03485 1149.54614 -290.50832 270.71592 -0.02475 0.00000 0.00000 0.00000 - C 4.53828 1.38810 10.56120 -0.07167 -0.02386 -0.03403 1160.75270 888.30357 -49.55795 0.00214 0.00000 0.00000 0.00000 - C 6.19055 2.32812 -0.58603 -0.00488 -0.03780 0.02976 -793.16150 1001.68135 -105.25973 -0.02292 0.00000 0.00000 0.00000 - C 0.45886 2.33013 -0.37616 0.03393 0.05147 0.00394 -971.61963 -77.48874 199.11240 -0.01950 0.00000 0.00000 0.00000 - C 6.87943 3.55372 -0.43343 -0.02604 0.01440 0.00180 428.82770 -17.76914 -86.34838 0.01518 0.00000 0.00000 0.00000 - C -0.24914 3.61194 -0.43688 0.02464 -0.04860 0.00377 -582.43251 -260.45261 1325.43631 0.00612 0.00000 0.00000 0.00000 - C 2.36034 2.60881 10.35456 -0.00024 0.01106 0.01426 108.99380 -346.25726 151.25245 0.03091 0.00000 0.00000 0.00000 - C 5.21042 2.57934 10.52407 0.00555 0.04733 -0.02194 5.51212 -320.71449 452.47935 0.02618 0.00000 0.00000 0.00000 - C 3.04731 3.83355 10.35287 0.02591 0.02918 0.04503 112.55884 -18.46289 -563.01501 -0.01621 0.00000 0.00000 0.00000 - C 4.51119 3.82929 10.52221 -0.03992 -0.00151 -0.02397 1859.60245 770.83966 614.79544 -0.02097 0.00000 0.00000 0.00000 - C 1.88774 -0.14772 -0.56076 -0.00553 0.01290 0.00813 -1329.27104 -912.94170 364.57921 -0.02363 0.00000 0.00000 0.00000 - C 4.70675 -0.25896 -0.47071 0.04027 0.09035 -0.01380 -354.55634 55.04513 -876.81734 0.00505 0.00000 0.00000 0.00000 - C 2.57877 1.15245 -0.68535 0.04570 -0.10451 0.02595 -138.12269 1328.56395 -339.87896 0.00631 0.00000 0.00000 0.00000 - C 4.02298 0.99916 -0.70690 -0.00420 0.03256 0.03507 -861.33290 -796.60646 -696.02056 -0.02510 0.00000 0.00000 0.00000 - C 6.62328 0.19998 10.45856 -0.00103 -0.02429 0.00473 730.18736 664.73649 -198.06597 0.00163 0.00000 0.00000 0.00000 - C 0.92005 0.09123 10.56941 0.00185 0.04408 -0.00306 -316.66256 -275.65753 -420.77159 0.02325 0.00000 0.00000 0.00000 - C 7.33541 1.42234 10.41772 0.01731 -0.01191 -0.01084 -619.93141 184.26556 997.29666 0.00152 0.00000 0.00000 0.00000 - C 0.27886 1.36542 10.41002 -0.05313 -0.00842 0.02649 197.85421 822.52391 4.24267 -0.01457 0.00000 0.00000 0.00000 - C 1.94195 2.30545 -0.37377 -0.08374 0.02201 -0.01998 592.86637 -223.83368 191.28148 0.02820 0.00000 0.00000 0.00000 - C 4.74811 2.26746 -0.54247 0.02145 -0.03571 -0.01125 -505.50168 277.28137 -667.93940 0.00338 0.00000 0.00000 0.00000 - C 2.57358 3.51630 -0.36883 0.05588 0.04337 -0.02386 -235.00116 -849.47019 -1214.93685 -0.01034 0.00000 0.00000 0.00000 - C 4.06443 3.46499 -0.40432 -0.06694 -0.00522 -0.01086 -838.86167 -805.03082 -1169.17249 0.01869 0.00000 0.00000 0.00000 - C 6.59815 2.63477 10.30063 0.02915 0.00007 0.04790 920.36782 -674.61191 1214.52761 -0.00287 0.00000 0.00000 0.00000 - C 0.94985 2.59201 10.52713 0.00324 -0.00541 -0.01391 -803.90450 952.76176 -395.37522 0.01054 0.00000 0.00000 0.00000 - C 7.31326 3.86166 10.49753 0.01008 -0.00433 -0.00376 684.71546 -1387.30203 1077.16675 -0.00802 0.00000 0.00000 0.00000 - C 0.22783 3.79682 10.68609 -0.02432 0.00697 -0.03841 1103.74325 -188.69668 -1728.37572 -0.01119 0.00000 0.00000 0.00000 -32 -time= 671.000 (fs) Energy= -186.45339 (Hartree) Temperature= 866.011 (Given Temp.= 609.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.16059 -0.10630 -0.36885 -0.02283 -0.08147 -0.02191 256.02564 324.33686 -123.94510 -0.00471 0.00000 0.00000 0.00000 - C 0.45784 -0.10289 -0.52030 0.01781 0.00806 0.03704 215.72484 558.84954 -63.79331 -0.00125 0.00000 0.00000 0.00000 - C 6.91405 1.01669 -0.44995 -0.03866 0.11632 0.00470 -680.93447 -1702.33091 830.62010 0.01055 0.00000 0.00000 0.00000 - C -0.22185 1.17112 -0.27636 -0.00584 -0.08997 -0.04685 -267.13220 1577.02895 1112.89766 0.01612 0.00000 0.00000 0.00000 - C 2.32095 0.16293 10.53476 0.04602 -0.01697 -0.03154 1047.87933 -977.08313 -1529.66476 -0.00685 0.00000 0.00000 0.00000 - C 5.17536 0.15531 10.48266 0.05589 -0.00006 0.00867 -1044.98507 466.72430 1227.89194 0.01271 0.00000 0.00000 0.00000 - C 3.08208 1.40330 10.38039 -0.00025 -0.02604 0.03245 1200.71287 -427.79282 419.30819 -0.02638 0.00000 0.00000 0.00000 - C 4.54705 1.39610 10.55928 -0.08285 -0.03085 -0.03120 877.79992 800.72561 -191.83798 0.00842 0.00000 0.00000 0.00000 - C 6.18231 2.33670 -0.58586 -0.00061 -0.04845 0.02972 -823.87791 857.56011 17.20315 -0.02793 0.00000 0.00000 0.00000 - C 0.45043 2.33148 -0.37398 0.04328 0.05889 0.00574 -843.20583 135.69352 218.14472 -0.01620 0.00000 0.00000 0.00000 - C 6.88269 3.55414 -0.43423 -0.03413 0.01277 0.00348 326.13047 41.95832 -79.99389 0.01585 0.00000 0.00000 0.00000 - C -0.25401 3.60728 -0.42329 0.03207 -0.03662 -0.00015 -487.55116 -466.14567 1358.59247 0.00553 0.00000 0.00000 0.00000 - C 2.36144 2.60576 10.35668 0.00149 0.01099 0.01359 109.46099 -304.77024 212.59897 0.02474 0.00000 0.00000 0.00000 - C 5.21071 2.57806 10.52775 0.01984 0.05851 -0.02183 28.71173 -127.94390 367.13490 0.02287 0.00000 0.00000 0.00000 - C 3.04953 3.83458 10.34904 0.03135 0.02174 0.04470 221.89912 102.76555 -383.04451 -0.01413 0.00000 0.00000 0.00000 - C 4.52837 3.83704 10.52744 -0.05705 -0.01108 -0.02474 1717.97109 774.72422 523.13945 -0.02179 0.00000 0.00000 0.00000 - C 1.87404 -0.15643 -0.55673 0.00849 0.02263 0.00439 -1369.77465 -871.24961 403.21881 -0.02544 0.00000 0.00000 0.00000 - C 4.70483 -0.25464 -0.48017 0.03429 0.07606 -0.01240 -191.63029 431.78912 -945.79700 -0.00204 0.00000 0.00000 0.00000 - C 2.57927 1.16156 -0.68771 0.03946 -0.12163 0.02529 50.25982 911.11229 -236.37524 0.00564 0.00000 0.00000 0.00000 - C 4.01408 0.99244 -0.71249 0.00332 0.03938 0.03433 -890.15469 -671.57306 -559.22336 -0.02186 0.00000 0.00000 0.00000 - C 6.63064 0.20570 10.45675 -0.01060 -0.03917 0.00922 735.51375 572.41585 -181.00446 -0.00726 0.00000 0.00000 0.00000 - C 0.91692 0.09027 10.56502 0.01442 0.05191 -0.00620 -313.12303 -95.82849 -439.05056 0.01496 0.00000 0.00000 0.00000 - C 7.32984 1.42371 10.42737 0.03022 -0.01681 -0.01231 -556.01930 137.15023 965.32275 0.00936 0.00000 0.00000 0.00000 - C 0.27866 1.37340 10.41116 -0.05465 -0.01590 0.02719 -20.61826 798.32694 114.52156 -0.01824 0.00000 0.00000 0.00000 - C 1.94447 2.30410 -0.37266 -0.09173 0.02343 -0.01984 252.17932 -135.14410 110.63961 0.02874 0.00000 0.00000 0.00000 - C 4.74388 2.26878 -0.54971 0.02017 -0.03968 -0.01151 -422.84896 132.32964 -723.56419 0.00543 0.00000 0.00000 0.00000 - C 2.57352 3.50950 -0.38213 0.05082 0.04912 -0.02094 -5.52375 -680.15180 -1330.23840 -0.00685 0.00000 0.00000 0.00000 - C 4.05315 3.45662 -0.41661 -0.05598 0.01102 -0.01103 -1128.48647 -837.35619 -1229.78510 0.01842 0.00000 0.00000 0.00000 - C 6.60869 2.62794 10.31493 0.01500 0.00635 0.04677 1053.82232 -683.16588 1429.87899 0.00110 0.00000 0.00000 0.00000 - C 0.94184 2.60144 10.52255 0.02086 -0.01915 -0.01567 -800.99420 942.80422 -458.48836 0.01432 0.00000 0.00000 0.00000 - C 7.32062 3.84743 10.50828 0.00659 0.01250 -0.00743 735.69784 -1423.59013 1075.67636 -0.01383 0.00000 0.00000 0.00000 - C 0.23800 3.79519 10.66698 -0.03643 0.01392 -0.03177 1017.07119 -162.16935 -1910.98342 -0.00001 0.00000 0.00000 0.00000 -32 -time= 672.000 (fs) Energy= -186.44592 (Hartree) Temperature= 825.234 (Given Temp.= 609.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.16223 -0.10641 -0.37101 -0.03250 -0.08942 -0.02144 163.92176 -10.79762 -216.34065 -0.00033 0.00000 0.00000 0.00000 - C 0.46076 -0.09691 -0.51940 0.00418 0.00184 0.04070 292.09826 598.42971 89.48928 -0.00344 0.00000 0.00000 0.00000 - C 6.90556 1.00432 -0.44136 -0.02598 0.13818 0.00343 -848.96262 -1237.13200 859.11231 0.01131 0.00000 0.00000 0.00000 - C -0.22480 1.18332 -0.26706 -0.01181 -0.10549 -0.04800 -294.24293 1220.06261 930.16382 0.01413 0.00000 0.00000 0.00000 - C 2.33346 0.15235 10.51799 0.03259 -0.00673 -0.02622 1250.50835 -1058.14176 -1677.23801 -0.00471 0.00000 0.00000 0.00000 - C 5.16712 0.16003 10.49543 0.07611 0.00185 0.00494 -823.90947 471.55271 1277.16229 0.01415 0.00000 0.00000 0.00000 - C 3.09421 1.39789 10.38597 -0.00985 -0.01899 0.02904 1212.66021 -540.62757 558.70678 -0.02686 0.00000 0.00000 0.00000 - C 4.55248 1.40292 10.55605 -0.08828 -0.03488 -0.02804 542.91009 681.17515 -323.60806 0.01393 0.00000 0.00000 0.00000 - C 6.17396 2.34335 -0.58445 0.00319 -0.05580 0.02936 -835.26363 665.44168 140.92840 -0.03122 0.00000 0.00000 0.00000 - C 0.44371 2.33530 -0.37154 0.04955 0.06031 0.00733 -672.36862 381.98167 244.34886 -0.01173 0.00000 0.00000 0.00000 - C 6.88457 3.55510 -0.43490 -0.03970 0.00935 0.00481 187.81389 95.53036 -66.39163 0.01592 0.00000 0.00000 0.00000 - C -0.25761 3.60105 -0.40957 0.03681 -0.02266 -0.00393 -359.46076 -623.37022 1372.64445 0.00423 0.00000 0.00000 0.00000 - C 2.36260 2.60314 10.35940 0.00360 0.01032 0.01294 116.85710 -262.33132 271.37996 0.01701 0.00000 0.00000 0.00000 - C 5.21182 2.57920 10.53055 0.03096 0.06501 -0.02112 111.50549 113.90695 280.33907 0.01818 0.00000 0.00000 0.00000 - C 3.05308 3.83652 10.34702 0.03519 0.01196 0.04332 354.64522 194.26853 -201.36706 -0.01110 0.00000 0.00000 0.00000 - C 4.54336 3.84441 10.53170 -0.07023 -0.01962 -0.02501 1499.39147 737.05005 425.93977 -0.02137 0.00000 0.00000 0.00000 - C 1.86055 -0.16430 -0.55247 0.02412 0.03044 0.00080 -1349.23941 -786.54082 425.81519 -0.02521 0.00000 0.00000 0.00000 - C 4.70432 -0.24712 -0.49025 0.02636 0.05752 -0.01081 -51.15108 752.65601 -1007.55131 -0.00892 0.00000 0.00000 0.00000 - C 2.58142 1.16571 -0.68905 0.02873 -0.12905 0.02575 214.87493 415.36036 -133.77033 0.00427 0.00000 0.00000 0.00000 - C 4.00522 0.98729 -0.71672 0.01192 0.04461 0.03315 -885.92593 -515.09753 -422.53298 -0.01708 0.00000 0.00000 0.00000 - C 6.63763 0.20986 10.45530 -0.01879 -0.05145 0.01356 699.42307 415.80068 -144.63842 -0.01576 0.00000 0.00000 0.00000 - C 0.91436 0.09146 10.56033 0.02588 0.05645 -0.00929 -256.53292 118.97110 -469.56255 0.00571 0.00000 0.00000 0.00000 - C 7.32548 1.42440 10.43662 0.04129 -0.02225 -0.01316 -436.36589 68.80373 924.56705 0.01689 0.00000 0.00000 0.00000 - C 0.27618 1.38081 10.41345 -0.05314 -0.02219 0.02730 -247.96800 740.85973 228.78599 -0.02082 0.00000 0.00000 0.00000 - C 1.94321 2.30371 -0.37237 -0.09231 0.02213 -0.02075 -126.39309 -39.17671 29.36626 0.02687 0.00000 0.00000 0.00000 - C 4.74044 2.26847 -0.55750 0.01641 -0.04006 -0.01117 -343.53866 -31.13316 -779.19000 0.00683 0.00000 0.00000 0.00000 - C 2.57558 3.50466 -0.39645 0.04136 0.05100 -0.01778 205.69923 -483.27598 -1431.62352 -0.00293 0.00000 0.00000 0.00000 - C 4.03941 3.44861 -0.42950 -0.04039 0.02700 -0.01151 -1373.33340 -800.55399 -1288.88915 0.01730 0.00000 0.00000 0.00000 - C 6.61997 2.62130 10.33133 0.00025 0.01285 0.04483 1127.55149 -664.11475 1639.73961 0.00551 0.00000 0.00000 0.00000 - C 0.93461 2.61017 10.51726 0.03711 -0.03271 -0.01708 -722.87472 873.38937 -528.54532 0.01749 0.00000 0.00000 0.00000 - C 7.32833 3.83356 10.51885 0.00352 0.02805 -0.01106 771.04718 -1386.94232 1056.39688 -0.01881 0.00000 0.00000 0.00000 - C 0.24676 3.79413 10.64634 -0.04634 0.02233 -0.02494 876.62341 -106.00464 -2063.63698 0.01057 0.00000 0.00000 0.00000 -32 -time= 673.000 (fs) Energy= -186.44355 (Hartree) Temperature= 805.028 (Given Temp.= 608.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.16253 -0.11023 -0.37408 -0.03886 -0.08959 -0.02121 30.42143 -382.20814 -307.24370 0.00341 0.00000 0.00000 0.00000 - C 0.46388 -0.09080 -0.51681 -0.01003 -0.00477 0.04351 312.04468 611.29993 259.30165 -0.00456 0.00000 0.00000 0.00000 - C 6.89592 0.99758 -0.43255 -0.01472 0.15040 0.00260 -964.25317 -674.15376 880.87169 0.01132 0.00000 0.00000 0.00000 - C -0.22825 1.19124 -0.25967 -0.01550 -0.11251 -0.04860 -345.83949 792.68256 738.98375 0.01067 0.00000 0.00000 0.00000 - C 2.34743 0.14140 10.49998 0.01807 0.00530 -0.02016 1396.82847 -1095.32132 -1800.79660 -0.00220 0.00000 0.00000 0.00000 - C 5.16197 0.16486 10.50852 0.09052 0.00336 0.00122 -515.05925 483.39269 1308.85201 0.01488 0.00000 0.00000 0.00000 - C 3.10603 1.39165 10.39281 -0.01985 -0.01158 0.02472 1182.40032 -624.20657 684.17215 -0.02601 0.00000 0.00000 0.00000 - C 4.55429 1.40834 10.55162 -0.08684 -0.03516 -0.02455 181.10403 542.29422 -442.88837 0.01822 0.00000 0.00000 0.00000 - C 6.16567 2.34775 -0.58181 0.00679 -0.06031 0.02880 -829.31463 439.54208 264.09368 -0.03258 0.00000 0.00000 0.00000 - C 0.43898 2.34166 -0.36877 0.05218 0.05431 0.00886 -472.48685 635.78301 276.93817 -0.00661 0.00000 0.00000 0.00000 - C 6.88482 3.55645 -0.43537 -0.04230 0.00442 0.00584 24.60838 135.20120 -46.98357 0.01563 0.00000 0.00000 0.00000 - C -0.25970 3.59382 -0.39589 0.03792 -0.00752 -0.00744 -209.74548 -722.90017 1368.33836 0.00269 0.00000 0.00000 0.00000 - C 2.36393 2.60092 10.36267 0.00601 0.00916 0.01228 132.85729 -221.75475 327.47986 0.00842 0.00000 0.00000 0.00000 - C 5.21423 2.58305 10.53250 0.03755 0.06554 -0.01975 241.07249 384.87472 195.09440 0.01250 0.00000 0.00000 0.00000 - C 3.05812 3.83898 10.34679 0.03761 0.00037 0.04100 503.91389 245.64061 -23.23051 -0.00741 0.00000 0.00000 0.00000 - C 4.55557 3.85103 10.53496 -0.07881 -0.02606 -0.02478 1220.90873 662.05781 325.79748 -0.01989 0.00000 0.00000 0.00000 - C 1.84794 -0.17097 -0.54814 0.04055 0.03648 -0.00260 -1260.86805 -667.00422 432.86859 -0.02320 0.00000 0.00000 0.00000 - C 4.70490 -0.23714 -0.50086 0.01774 0.03687 -0.00911 57.89298 998.12777 -1061.24770 -0.01491 0.00000 0.00000 0.00000 - C 2.58478 1.16454 -0.68933 0.01367 -0.12686 0.02744 336.06537 -116.87705 -27.99025 0.00205 0.00000 0.00000 0.00000 - C 3.99678 0.98395 -0.71960 0.02117 0.04817 0.03156 -844.14395 -334.33882 -288.56634 -0.01111 0.00000 0.00000 0.00000 - C 6.64391 0.21192 10.45440 -0.02515 -0.06038 0.01768 627.55086 205.78910 -89.58067 -0.02330 0.00000 0.00000 0.00000 - C 0.91284 0.09501 10.55520 0.03513 0.05712 -0.01225 -151.27847 354.42358 -512.23663 -0.00381 0.00000 0.00000 0.00000 - C 7.32279 1.42417 10.44540 0.04945 -0.02785 -0.01342 -268.67908 -22.96101 878.02876 0.02352 0.00000 0.00000 0.00000 - C 0.27147 1.38737 10.41689 -0.04838 -0.02703 0.02679 -470.78973 655.21578 344.14335 -0.02205 0.00000 0.00000 0.00000 - C 1.93810 2.30423 -0.37293 -0.08561 0.01820 -0.02282 -510.79487 52.38529 -56.52704 0.02272 0.00000 0.00000 0.00000 - C 4.73766 2.26650 -0.56582 0.01033 -0.03685 -0.01025 -278.38946 -197.75132 -832.37649 0.00734 0.00000 0.00000 0.00000 - C 2.57937 3.50191 -0.41163 0.02738 0.04902 -0.01434 379.26652 -275.68987 -1517.96889 0.00150 0.00000 0.00000 0.00000 - C 4.02388 3.44166 -0.44298 -0.02081 0.04050 -0.01228 -1553.03975 -695.42489 -1347.95462 0.01564 0.00000 0.00000 0.00000 - C 6.63135 2.61513 10.34973 -0.01375 0.01899 0.04217 1138.49434 -616.54863 1840.25830 0.01011 0.00000 0.00000 0.00000 - C 0.92886 2.61762 10.51122 0.05053 -0.04453 -0.01793 -575.07246 745.20043 -604.10147 0.01968 0.00000 0.00000 0.00000 - C 7.33625 3.82073 10.52904 0.00062 0.04169 -0.01447 792.41917 -1282.57119 1019.71993 -0.02247 0.00000 0.00000 0.00000 - C 0.25368 3.79399 10.62449 -0.05275 0.03101 -0.01839 691.90574 -14.19907 -2185.24926 0.01980 0.00000 0.00000 0.00000 -32 -time= 674.000 (fs) Energy= -186.44781 (Hartree) Temperature= 821.867 (Given Temp.= 608.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.16123 -0.11779 -0.37806 -0.04076 -0.08043 -0.02115 -130.58831 -756.51573 -397.36184 0.00610 0.00000 0.00000 0.00000 - C 0.46661 -0.08484 -0.51240 -0.02357 -0.01120 0.04536 272.60603 595.74113 441.59468 -0.00461 0.00000 0.00000 0.00000 - C 6.88560 0.99703 -0.42357 -0.00692 0.15121 0.00205 -1031.92677 -54.79589 897.72755 0.01018 0.00000 0.00000 0.00000 - C -0.23238 1.19456 -0.25425 -0.01626 -0.11054 -0.04872 -412.50055 331.38203 542.41530 0.00608 0.00000 0.00000 0.00000 - C 2.36224 0.13059 10.48101 0.00335 0.01849 -0.01366 1481.41897 -1080.85552 -1896.85901 0.00024 0.00000 0.00000 0.00000 - C 5.16054 0.16987 10.52175 0.09844 0.00383 -0.00244 -143.02508 500.67460 1322.93176 0.01479 0.00000 0.00000 0.00000 - C 3.11711 1.38488 10.40073 -0.03004 -0.00441 0.01970 1108.19582 -676.54916 791.44600 -0.02368 0.00000 0.00000 0.00000 - C 4.55251 1.41234 10.54614 -0.07808 -0.03164 -0.02072 -177.91986 400.17642 -547.81825 0.02108 0.00000 0.00000 0.00000 - C 6.15760 2.34967 -0.57795 0.01031 -0.06219 0.02803 -806.84590 192.38267 385.37046 -0.03193 0.00000 0.00000 0.00000 - C 0.43639 2.35032 -0.36561 0.05106 0.04077 0.01038 -259.24889 865.48194 315.60731 -0.00120 0.00000 0.00000 0.00000 - C 6.88331 3.55800 -0.43560 -0.04169 -0.00179 0.00665 -150.68441 154.48979 -23.09198 0.01513 0.00000 0.00000 0.00000 - C -0.26024 3.58623 -0.38242 0.03502 0.00811 -0.01055 -53.83302 -759.06641 1346.89267 0.00128 0.00000 0.00000 0.00000 - C 2.36552 2.59907 10.36648 0.00845 0.00756 0.01160 158.71990 -185.26398 380.67841 -0.00027 0.00000 0.00000 0.00000 - C 5.21822 2.58964 10.53364 0.03904 0.05982 -0.01776 398.53697 659.43307 114.49440 0.00634 0.00000 0.00000 0.00000 - C 3.06475 3.84146 10.34826 0.03867 -0.01211 0.03793 663.44196 248.88394 146.67808 -0.00342 0.00000 0.00000 0.00000 - C 4.56459 3.85661 10.53721 -0.08247 -0.02946 -0.02407 902.37773 558.49770 225.20692 -0.01754 0.00000 0.00000 0.00000 - C 1.83693 -0.17617 -0.54389 0.05649 0.04087 -0.00572 -1101.29941 -520.22376 425.04437 -0.01992 0.00000 0.00000 0.00000 - C 4.70622 -0.22556 -0.51192 0.00935 0.01583 -0.00739 131.90608 1157.98208 -1106.38101 -0.01956 0.00000 0.00000 0.00000 - C 2.58873 1.15810 -0.68847 -0.00464 -0.11647 0.02999 395.11442 -644.00616 85.62668 -0.00099 0.00000 0.00000 0.00000 - C 3.98916 0.98258 -0.72120 0.03047 0.04993 0.02959 -762.12576 -136.78907 -159.62252 -0.00437 0.00000 0.00000 0.00000 - C 6.64918 0.21148 10.45423 -0.02927 -0.06534 0.02132 527.53018 -43.29266 -16.87200 -0.02948 0.00000 0.00000 0.00000 - C 0.91278 0.10095 10.54954 0.04153 0.05375 -0.01505 -6.54752 593.85835 -566.60144 -0.01287 0.00000 0.00000 0.00000 - C 7.32214 1.42279 10.45368 0.05362 -0.03291 -0.01321 -65.36484 -138.66223 828.36498 0.02873 0.00000 0.00000 0.00000 - C 0.26472 1.39284 10.42147 -0.04026 -0.03023 0.02559 -674.73443 547.60146 457.63665 -0.02169 0.00000 0.00000 0.00000 - C 1.92941 2.30551 -0.37445 -0.07255 0.01236 -0.02572 -869.46437 128.27531 -151.60813 0.01677 0.00000 0.00000 0.00000 - C 4.73529 2.26298 -0.57463 0.00239 -0.03037 -0.00886 -237.44931 -351.99137 -880.65726 0.00694 0.00000 0.00000 0.00000 - C 2.58433 3.50116 -0.42751 0.00940 0.04370 -0.01071 495.50609 -74.22311 -1587.94239 0.00642 0.00000 0.00000 0.00000 - C 4.00738 3.43634 -0.45706 0.00174 0.05015 -0.01324 -1650.03520 -532.17024 -1408.21004 0.01370 0.00000 0.00000 0.00000 - C 6.64224 2.60971 10.37001 -0.02581 0.02396 0.03887 1089.31534 -542.00810 2027.87622 0.01450 0.00000 0.00000 0.00000 - C 0.92516 2.62328 10.50440 0.05973 -0.05276 -0.01804 -369.36180 565.58854 -682.66636 0.02059 0.00000 0.00000 0.00000 - C 7.34426 3.80955 10.53871 -0.00243 0.05298 -0.01757 800.46043 -1118.41879 966.69173 -0.02444 0.00000 0.00000 0.00000 - C 0.25846 3.79514 10.60172 -0.05450 0.03841 -0.01245 477.82552 114.38318 -2276.59195 0.02712 0.00000 0.00000 0.00000 -32 -time= 675.000 (fs) Energy= -186.45829 (Hartree) Temperature= 879.726 (Given Temp.= 608.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.15822 -0.12873 -0.38292 -0.03830 -0.06212 -0.02101 -300.12237 -1093.53179 -486.93590 0.00761 0.00000 0.00000 0.00000 - C 0.46837 -0.07932 -0.50608 -0.03501 -0.01728 0.04616 176.28634 552.24200 631.72431 -0.00387 0.00000 0.00000 0.00000 - C 6.87494 1.00275 -0.41446 -0.00297 0.14036 0.00154 -1065.58037 571.64786 910.56763 0.00779 0.00000 0.00000 0.00000 - C -0.23720 1.19331 -0.25082 -0.01452 -0.10039 -0.04818 -481.87513 -125.13976 343.12739 0.00086 0.00000 0.00000 0.00000 - C 2.37726 0.12050 10.46138 -0.01066 0.03177 -0.00705 1502.50795 -1009.43684 -1962.66795 0.00210 0.00000 0.00000 0.00000 - C 5.16318 0.17506 10.53494 0.09956 0.00281 -0.00604 264.28048 518.97790 1319.23828 0.01377 0.00000 0.00000 0.00000 - C 3.12700 1.37790 10.40950 -0.04005 0.00210 0.01414 989.11085 -698.08639 876.93767 -0.01984 0.00000 0.00000 0.00000 - C 4.54749 1.41505 10.53978 -0.06228 -0.02525 -0.01653 -502.36767 270.99126 -636.34037 0.02247 0.00000 0.00000 0.00000 - C 6.14992 2.34903 -0.57292 0.01356 -0.06158 0.02700 -767.98815 -64.41048 503.40741 -0.02943 0.00000 0.00000 0.00000 - C 0.43590 2.36070 -0.36201 0.04662 0.02104 0.01170 -48.86259 1038.65527 360.15696 0.00427 0.00000 0.00000 0.00000 - C 6.88007 3.55947 -0.43555 -0.03799 -0.00900 0.00730 -324.17573 147.83837 4.34063 0.01448 0.00000 0.00000 0.00000 - C -0.25933 3.57894 -0.36932 0.02830 0.02361 -0.01323 91.06839 -729.10925 1309.70918 0.00019 0.00000 0.00000 0.00000 - C 2.36747 2.59752 10.37078 0.01072 0.00566 0.01090 194.55626 -154.79489 430.61137 -0.00839 0.00000 0.00000 0.00000 - C 5.22384 2.59875 10.53406 0.03558 0.04865 -0.01536 562.31871 910.58978 41.41821 0.00025 0.00000 0.00000 0.00000 - C 3.07302 3.84346 10.35130 0.03810 -0.02425 0.03429 826.94119 199.90046 304.58834 0.00061 0.00000 0.00000 0.00000 - C 4.57024 3.86100 10.53848 -0.08113 -0.02936 -0.02277 564.97783 439.11149 126.53407 -0.01450 0.00000 0.00000 0.00000 - C 1.82821 -0.17970 -0.53986 0.07017 0.04374 -0.00845 -872.50301 -353.32284 403.40438 -0.01594 0.00000 0.00000 0.00000 - C 4.70793 -0.21326 -0.52335 0.00169 -0.00420 -0.00563 171.30250 1229.22187 -1142.38014 -0.02258 0.00000 0.00000 0.00000 - C 2.59251 1.14681 -0.68637 -0.02413 -0.10007 0.03273 377.83442 -1129.81741 210.32542 -0.00461 0.00000 0.00000 0.00000 - C 3.98276 0.98327 -0.72158 0.03897 0.04983 0.02734 -639.51465 69.50834 -37.77924 0.00256 0.00000 0.00000 0.00000 - C 6.65327 0.20834 10.45495 -0.03096 -0.06615 0.02449 408.78689 -314.29701 71.42253 -0.03402 0.00000 0.00000 0.00000 - C 0.91443 0.10914 10.54322 0.04483 0.04662 -0.01762 165.55724 819.51867 -631.73392 -0.02084 0.00000 0.00000 0.00000 - C 7.32371 1.42003 10.46146 0.05299 -0.03661 -0.01260 156.57652 -275.72046 777.62374 0.03220 0.00000 0.00000 0.00000 - C 0.25627 1.39709 10.42712 -0.02877 -0.03165 0.02367 -844.86234 424.99821 565.90395 -0.01961 0.00000 0.00000 0.00000 - C 1.91766 2.30732 -0.37704 -0.05460 0.00581 -0.02891 -1174.34932 180.15086 -258.94211 0.00976 0.00000 0.00000 0.00000 - C 4.73300 2.25818 -0.58384 -0.00650 -0.02136 -0.00707 -228.67569 -479.56376 -921.65582 0.00572 0.00000 0.00000 0.00000 - C 2.58970 3.50223 -0.44391 -0.01142 0.03595 -0.00705 536.90080 106.53596 -1640.04318 0.01163 0.00000 0.00000 0.00000 - C 3.99087 3.43307 -0.47176 0.02592 0.05561 -0.01434 -1650.78877 -326.90003 -1469.93492 0.01158 0.00000 0.00000 0.00000 - C 6.65212 2.60526 10.39199 -0.03484 0.02704 0.03497 987.64521 -445.31680 2198.81874 0.01815 0.00000 0.00000 0.00000 - C 0.92393 2.62678 10.49679 0.06385 -0.05594 -0.01741 -123.56291 349.66957 -760.73612 0.01998 0.00000 0.00000 0.00000 - C 7.35220 3.80050 10.54770 -0.00590 0.06155 -0.02034 794.29968 -904.25934 898.54791 -0.02446 0.00000 0.00000 0.00000 - C 0.26100 3.79788 10.57833 -0.05093 0.04296 -0.00701 254.27744 274.14919 -2339.25844 0.03213 0.00000 0.00000 0.00000 -32 -time= 676.000 (fs) Energy= -186.47289 (Hartree) Temperature= 968.649 (Given Temp.= 607.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.15363 -0.14226 -0.38867 -0.03279 -0.03676 -0.02049 -459.33587 -1353.15648 -574.98151 0.00804 0.00000 0.00000 0.00000 - C 0.46869 -0.07450 -0.49784 -0.04293 -0.02298 0.04584 31.78532 482.00265 824.26926 -0.00272 0.00000 0.00000 0.00000 - C 6.86414 1.01429 -0.40527 -0.00167 0.11932 0.00082 -1080.30882 1153.96876 919.09004 0.00444 0.00000 0.00000 0.00000 - C -0.24263 1.18790 -0.24937 -0.01129 -0.08389 -0.04679 -543.07663 -540.95773 144.52817 -0.00440 0.00000 0.00000 0.00000 - C 2.39188 0.11169 10.44142 -0.02316 0.04365 -0.00049 1461.85916 -880.23238 -1996.28741 0.00298 0.00000 0.00000 0.00000 - C 5.16995 0.18038 10.54791 0.09386 0.00032 -0.00965 677.00712 531.82000 1297.32200 0.01185 0.00000 0.00000 0.00000 - C 3.13526 1.37099 10.41887 -0.04956 0.00771 0.00827 825.60372 -690.96437 937.53044 -0.01463 0.00000 0.00000 0.00000 - C 4.53988 1.41672 10.53271 -0.04065 -0.01751 -0.01195 -761.31718 167.13028 -706.16804 0.02243 0.00000 0.00000 0.00000 - C 6.14278 2.34583 -0.56676 0.01605 -0.05829 0.02568 -713.61793 -319.44715 616.35317 -0.02540 0.00000 0.00000 0.00000 - C 0.43734 2.37198 -0.35792 0.03948 -0.00225 0.01263 143.99414 1128.12892 409.46179 0.00963 0.00000 0.00000 0.00000 - C 6.87525 3.56058 -0.43521 -0.03160 -0.01673 0.00790 -482.15716 110.93074 34.59792 0.01360 0.00000 0.00000 0.00000 - C -0.25725 3.57261 -0.35674 0.01859 0.03804 -0.01542 208.43861 -633.04979 1258.00269 -0.00061 0.00000 0.00000 0.00000 - C 2.36986 2.59620 10.37555 0.01265 0.00357 0.01011 239.38765 -131.69192 476.74788 -0.01534 0.00000 0.00000 0.00000 - C 5.23095 2.60989 10.53384 0.02799 0.03370 -0.01271 710.90456 1114.06727 -22.01546 -0.00519 0.00000 0.00000 0.00000 - C 3.08289 3.84446 10.35578 0.03539 -0.03454 0.03031 986.56449 100.01382 447.24714 0.00443 0.00000 0.00000 0.00000 - C 4.57255 3.86419 10.53880 -0.07483 -0.02581 -0.02085 230.44903 318.59361 32.62599 -0.01098 0.00000 0.00000 0.00000 - C 1.82237 -0.18144 -0.53616 0.07967 0.04497 -0.01058 -584.01915 -173.08210 369.40467 -0.01179 0.00000 0.00000 0.00000 - C 4.70972 -0.20112 -0.53503 -0.00493 -0.02221 -0.00396 178.70404 1214.65773 -1168.26792 -0.02393 0.00000 0.00000 0.00000 - C 2.59530 1.13134 -0.68291 -0.04215 -0.07991 0.03498 278.81502 -1546.60349 346.32408 -0.00839 0.00000 0.00000 0.00000 - C 3.97797 0.98603 -0.72082 0.04541 0.04776 0.02487 -479.66881 275.94513 75.35349 0.00908 0.00000 0.00000 0.00000 - C 6.65608 0.20245 10.45668 -0.03006 -0.06291 0.02703 281.58707 -588.81348 173.00752 -0.03673 0.00000 0.00000 0.00000 - C 0.91795 0.11929 10.53616 0.04517 0.03640 -0.01989 351.49605 1014.39049 -706.05233 -0.02724 0.00000 0.00000 0.00000 - C 7.32747 1.41575 10.46873 0.04711 -0.03813 -0.01161 376.29654 -427.89009 727.31122 0.03374 0.00000 0.00000 0.00000 - C 0.24662 1.40004 10.43378 -0.01421 -0.03135 0.02105 -965.86910 294.96900 665.21533 -0.01585 0.00000 0.00000 0.00000 - C 1.90363 2.30936 -0.38083 -0.03361 -0.00055 -0.03173 -1403.00851 204.61926 -379.14181 0.00258 0.00000 0.00000 0.00000 - C 4.73044 2.25249 -0.59337 -0.01513 -0.01056 -0.00502 -256.07773 -569.05982 -952.98930 0.00386 0.00000 0.00000 0.00000 - C 2.59461 3.50479 -0.46064 -0.03298 0.02683 -0.00352 490.87678 255.59265 -1672.91785 0.01674 0.00000 0.00000 0.00000 - C 3.97540 3.43209 -0.48709 0.04971 0.05723 -0.01532 -1547.27263 -97.44036 -1532.60403 0.00927 0.00000 0.00000 0.00000 - C 6.66058 2.60191 10.41548 -0.04006 0.02770 0.03048 845.69983 -334.41441 2348.63320 0.02055 0.00000 0.00000 0.00000 - C 0.92533 2.62797 10.48844 0.06250 -0.05346 -0.01608 140.46433 118.91549 -834.47869 0.01783 0.00000 0.00000 0.00000 - C 7.35992 3.79399 10.55586 -0.01000 0.06703 -0.02262 771.71747 -651.54500 816.46807 -0.02250 0.00000 0.00000 0.00000 - C 0.26144 3.80240 10.55460 -0.04205 0.04364 -0.00192 44.07859 452.60276 -2373.58971 0.03465 0.00000 0.00000 0.00000 -32 -time= 677.000 (fs) Energy= -186.48869 (Hartree) Temperature= 1068.857 (Given Temp.= 607.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.14769 -0.15730 -0.39526 -0.02598 -0.00781 -0.01939 -594.30850 -1503.59044 -658.94520 0.00770 0.00000 0.00000 0.00000 - C 0.46723 -0.07063 -0.48771 -0.04621 -0.02838 0.04436 -145.63917 386.52986 1012.89753 -0.00156 0.00000 0.00000 0.00000 - C 6.85328 1.03074 -0.39606 -0.00112 0.09060 -0.00016 -1086.03906 1645.79572 921.57938 0.00082 0.00000 0.00000 0.00000 - C -0.24852 1.17903 -0.24986 -0.00774 -0.06320 -0.04432 -589.14686 -887.02166 -48.89754 -0.00922 0.00000 0.00000 0.00000 - C 2.40553 0.10470 10.42146 -0.03335 0.05256 0.00592 1364.60371 -698.91302 -1996.08218 0.00262 0.00000 0.00000 0.00000 - C 5.18059 0.18570 10.56048 0.08162 -0.00335 -0.01327 1064.16705 532.54670 1256.13953 0.00910 0.00000 0.00000 0.00000 - C 3.14146 1.36441 10.42858 -0.05782 0.01227 0.00228 619.91674 -658.36560 970.75491 -0.00834 0.00000 0.00000 0.00000 - C 4.53059 1.41767 10.52517 -0.01511 -0.00989 -0.00705 -928.45319 94.57207 -754.70880 0.02109 0.00000 0.00000 0.00000 - C 6.13632 2.34023 -0.55954 0.01709 -0.05194 0.02389 -646.50748 -559.97792 721.88817 -0.02017 0.00000 0.00000 0.00000 - C 0.44041 2.38316 -0.35330 0.03023 -0.02601 0.01295 306.97978 1117.63123 461.30041 0.01467 0.00000 0.00000 0.00000 - C 6.86913 3.56100 -0.43454 -0.02325 -0.02432 0.00850 -612.22623 41.65554 67.30292 0.01230 0.00000 0.00000 0.00000 - C -0.25440 3.56786 -0.34481 0.00708 0.05026 -0.01712 285.04163 -475.17244 1193.01916 -0.00125 0.00000 0.00000 0.00000 - C 2.37277 2.59504 10.38073 0.01415 0.00135 0.00930 291.40215 -116.81925 518.09474 -0.02069 0.00000 0.00000 0.00000 - C 5.23921 2.62241 10.53309 0.01740 0.01694 -0.00994 825.80297 1252.11331 -74.42532 -0.00945 0.00000 0.00000 0.00000 - C 3.09420 3.84404 10.36150 0.02984 -0.04145 0.02615 1131.73899 -42.82532 572.11482 0.00774 0.00000 0.00000 0.00000 - C 4.57176 3.86631 10.53827 -0.06384 -0.01955 -0.01823 -78.99546 211.59296 -53.49572 -0.00715 0.00000 0.00000 0.00000 - C 1.81982 -0.18131 -0.53291 0.08322 0.04429 -0.01198 -254.14391 12.94576 325.35128 -0.00772 0.00000 0.00000 0.00000 - C 4.71130 -0.18990 -0.54686 -0.01049 -0.03743 -0.00244 158.14313 1121.54969 -1183.27836 -0.02371 0.00000 0.00000 0.00000 - C 2.59634 1.11259 -0.67800 -0.05592 -0.05770 0.03608 104.35808 -1875.13791 490.57150 -0.01192 0.00000 0.00000 0.00000 - C 3.97505 0.99076 -0.71904 0.04848 0.04350 0.02230 -291.47607 472.99388 178.11919 0.01458 0.00000 0.00000 0.00000 - C 6.65766 0.19397 10.45952 -0.02646 -0.05600 0.02893 157.09051 -848.14705 284.59997 -0.03740 0.00000 0.00000 0.00000 - C 0.92333 0.13092 10.52829 0.04289 0.02394 -0.02185 537.76401 1163.69938 -787.40160 -0.03181 0.00000 0.00000 0.00000 - C 7.33318 1.40990 10.47552 0.03604 -0.03698 -0.01021 570.57857 -584.97993 678.61983 0.03337 0.00000 0.00000 0.00000 - C 0.23638 1.40169 10.44129 0.00306 -0.02938 0.01773 -1023.52743 165.09349 751.54925 -0.01061 0.00000 0.00000 0.00000 - C 1.88823 2.31138 -0.38592 -0.01142 -0.00606 -0.03373 -1540.38687 202.11180 -509.75004 -0.00393 0.00000 0.00000 0.00000 - C 4.72726 2.24637 -0.60310 -0.02217 0.00112 -0.00282 -318.30646 -612.06710 -972.63873 0.00162 0.00000 0.00000 0.00000 - C 2.59815 3.50845 -0.47749 -0.05253 0.01727 -0.00026 354.07491 366.16786 -1685.57342 0.02117 0.00000 0.00000 0.00000 - C 3.96200 3.43349 -0.50303 0.07052 0.05579 -0.01607 -1340.19131 139.13452 -1594.15640 0.00663 0.00000 0.00000 0.00000 - C 6.66737 2.59972 10.44020 -0.04106 0.02590 0.02556 679.24107 -219.58604 2472.12267 0.02128 0.00000 0.00000 0.00000 - C 0.92932 2.62694 10.47945 0.05605 -0.04577 -0.01427 398.59777 -102.12057 -899.95907 0.01432 0.00000 0.00000 0.00000 - C 7.36721 3.79025 10.56308 -0.01462 0.06907 -0.02430 729.55968 -373.84216 722.18647 -0.01878 0.00000 0.00000 0.00000 - C 0.26015 3.80873 10.53081 -0.02868 0.04034 0.00284 -129.71273 632.43264 -2378.89936 0.03472 0.00000 0.00000 0.00000 -32 -time= 678.000 (fs) Energy= -186.50289 (Hartree) Temperature= 1157.607 (Given Temp.= 607.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.14071 -0.17257 -0.40262 -0.01928 0.02086 -0.01771 -698.24768 -1527.77504 -735.31341 0.00687 0.00000 0.00000 0.00000 - C 0.46388 -0.06796 -0.47580 -0.04450 -0.03338 0.04169 -335.37922 267.43676 1190.47240 -0.00063 0.00000 0.00000 0.00000 - C 6.84243 1.05085 -0.38690 0.00056 0.05693 -0.00138 -1084.83754 2010.60239 916.06864 -0.00226 0.00000 0.00000 0.00000 - C -0.25470 1.16760 -0.25217 -0.00475 -0.04048 -0.04067 -617.88515 -1142.87285 -231.31103 -0.01325 0.00000 0.00000 0.00000 - C 2.41773 0.09992 10.40185 -0.04073 0.05720 0.01198 1219.81831 -478.44301 -1960.91251 0.00096 0.00000 0.00000 0.00000 - C 5.19454 0.19086 10.57242 0.06363 -0.00759 -0.01691 1395.03940 515.90136 1194.76606 0.00573 0.00000 0.00000 0.00000 - C 3.14524 1.35837 10.43833 -0.06379 0.01581 -0.00344 378.17771 -604.26989 975.04801 -0.00139 0.00000 0.00000 0.00000 - C 4.52074 1.41820 10.51737 0.01177 -0.00351 -0.00198 -985.79018 53.29272 -779.66500 0.01855 0.00000 0.00000 0.00000 - C 6.13059 2.33252 -0.55137 0.01612 -0.04207 0.02149 -572.55595 -771.16406 816.60815 -0.01410 0.00000 0.00000 0.00000 - C 0.44471 2.39320 -0.34818 0.01916 -0.04725 0.01260 430.00790 1004.39787 512.32170 0.01913 0.00000 0.00000 0.00000 - C 6.86208 3.56041 -0.43352 -0.01385 -0.03091 0.00914 -704.83012 -58.84153 102.07931 0.01037 0.00000 0.00000 0.00000 - C -0.25127 3.56520 -0.33365 -0.00471 0.05896 -0.01833 312.73910 -265.39721 1116.11712 -0.00194 0.00000 0.00000 0.00000 - C 2.37626 2.59393 10.38627 0.01511 -0.00082 0.00839 348.22227 -110.62764 553.75179 -0.02419 0.00000 0.00000 0.00000 - C 5.24814 2.63556 10.53195 0.00509 0.00018 -0.00717 893.14833 1315.28845 -114.93826 -0.01214 0.00000 0.00000 0.00000 - C 3.10669 3.84190 10.36827 0.02089 -0.04383 0.02172 1248.76342 -213.51745 676.95658 0.01027 0.00000 0.00000 0.00000 - C 4.56834 3.86760 10.53698 -0.04871 -0.01169 -0.01492 -341.80957 129.83798 -128.29920 -0.00315 0.00000 0.00000 0.00000 - C 1.82073 -0.17935 -0.53017 0.07976 0.04134 -0.01242 90.38060 195.51604 274.31109 -0.00371 0.00000 0.00000 0.00000 - C 4.71244 -0.18029 -0.55873 -0.01497 -0.04925 -0.00115 114.06210 961.20482 -1186.92082 -0.02208 0.00000 0.00000 0.00000 - C 2.59507 1.09156 -0.67163 -0.06308 -0.03436 0.03574 -126.79332 -2103.03141 636.80996 -0.01486 0.00000 0.00000 0.00000 - C 3.97415 0.99726 -0.71635 0.04702 0.03692 0.01971 -89.99231 649.83157 269.19495 0.01858 0.00000 0.00000 0.00000 - C 6.65813 0.18323 10.46355 -0.02033 -0.04599 0.03007 47.16102 -1074.51839 402.45985 -0.03586 0.00000 0.00000 0.00000 - C 0.93044 0.14349 10.51955 0.03861 0.01024 -0.02346 711.77483 1256.20288 -873.20114 -0.03446 0.00000 0.00000 0.00000 - C 7.34034 1.40256 10.48185 0.02074 -0.03311 -0.00837 716.14524 -734.32658 632.96624 0.03129 0.00000 0.00000 0.00000 - C 0.22633 1.40212 10.44950 0.02213 -0.02604 0.01392 -1005.44055 43.06520 820.72931 -0.00431 0.00000 0.00000 0.00000 - C 1.87244 2.31314 -0.39238 0.01034 -0.01048 -0.03467 -1579.24568 176.05232 -646.01553 -0.00912 0.00000 0.00000 0.00000 - C 4.72318 2.24033 -0.61289 -0.02655 0.01305 -0.00052 -408.00759 -604.16173 -978.99791 -0.00071 0.00000 0.00000 0.00000 - C 2.59950 3.51280 -0.49427 -0.06693 0.00796 0.00269 135.57519 435.42614 -1677.55035 0.02423 0.00000 0.00000 0.00000 - C 3.95158 3.43717 -0.51955 0.08557 0.05223 -0.01643 -1042.21769 368.43434 -1651.83155 0.00349 0.00000 0.00000 0.00000 - C 6.67243 2.59860 10.46585 -0.03803 0.02202 0.02044 506.29925 -111.60233 2564.37774 0.02014 0.00000 0.00000 0.00000 - C 0.93559 2.62404 10.46991 0.04557 -0.03416 -0.01213 627.58446 -290.31848 -953.90426 0.00976 0.00000 0.00000 0.00000 - C 7.37387 3.78938 10.56926 -0.01941 0.06743 -0.02520 665.40036 -87.02566 618.22373 -0.01375 0.00000 0.00000 0.00000 - C 0.25767 3.81668 10.50726 -0.01237 0.03381 0.00709 -247.26695 795.40242 -2354.40164 0.03254 0.00000 0.00000 0.00000 -32 -time= 679.000 (fs) Energy= -186.51334 (Hartree) Temperature= 1215.267 (Given Temp.= 606.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.13300 -0.18683 -0.41062 -0.01324 0.04599 -0.01547 -770.31749 -1426.11311 -800.49229 0.00570 0.00000 0.00000 0.00000 - C 0.45873 -0.06668 -0.46231 -0.03834 -0.03767 0.03788 -514.92918 127.37838 1349.57624 -0.00002 0.00000 0.00000 0.00000 - C 6.83172 1.07309 -0.37789 0.00436 0.02050 -0.00255 -1071.27361 2223.85639 900.91333 -0.00430 0.00000 0.00000 0.00000 - C -0.26101 1.15462 -0.25613 -0.00274 -0.01741 -0.03596 -631.03020 -1297.51074 -396.15474 -0.01629 0.00000 0.00000 0.00000 - C 2.42812 0.09754 10.38294 -0.04511 0.05698 0.01759 1039.61578 -238.20324 -1891.24348 -0.00182 0.00000 0.00000 0.00000 - C 5.21096 0.19565 10.58355 0.04108 -0.01179 -0.02039 1642.23852 479.29940 1112.82481 0.00210 0.00000 0.00000 0.00000 - C 3.14636 1.35304 10.44784 -0.06616 0.01852 -0.00868 111.88134 -532.98411 950.78319 0.00570 0.00000 0.00000 0.00000 - C 4.51146 1.41858 10.50957 0.03710 0.00108 0.00299 -927.14556 38.30739 -779.68234 0.01487 0.00000 0.00000 0.00000 - C 6.12559 2.32316 -0.54241 0.01261 -0.02832 0.01841 -500.33230 -936.19639 896.54722 -0.00752 0.00000 0.00000 0.00000 - C 0.44976 2.40120 -0.34259 0.00649 -0.06366 0.01163 504.33477 799.62179 558.85855 0.02279 0.00000 0.00000 0.00000 - C 6.85453 3.55856 -0.43213 -0.00458 -0.03550 0.00978 -754.48585 -185.34852 138.63477 0.00769 0.00000 0.00000 0.00000 - C -0.24837 3.56500 -0.32336 -0.01534 0.06271 -0.01905 290.09964 -20.13640 1029.13179 -0.00280 0.00000 0.00000 0.00000 - C 2.38032 2.59280 10.39210 0.01549 -0.00279 0.00741 406.74569 -112.83909 582.54769 -0.02576 0.00000 0.00000 0.00000 - C 5.25719 2.64859 10.53051 -0.00767 -0.01515 -0.00446 904.80510 1302.36182 -143.21731 -0.01316 0.00000 0.00000 0.00000 - C 3.11991 3.83798 10.37586 0.00845 -0.04134 0.01700 1321.67553 -391.58968 759.28288 0.01184 0.00000 0.00000 0.00000 - C 4.56295 3.86841 10.53510 -0.03032 -0.00356 -0.01105 -538.60285 80.38436 -188.31385 0.00094 0.00000 0.00000 0.00000 - C 1.82490 -0.17572 -0.52796 0.06913 0.03544 -0.01176 417.48407 363.53057 220.40165 0.00049 0.00000 0.00000 0.00000 - C 4.71296 -0.17280 -0.57052 -0.01844 -0.05720 -0.00011 51.28058 748.65542 -1179.27962 -0.01920 0.00000 0.00000 0.00000 - C 2.59122 1.06933 -0.66386 -0.06236 -0.01008 0.03374 -384.94641 -2222.50137 777.20622 -0.01687 0.00000 0.00000 0.00000 - C 3.97519 1.00521 -0.71287 0.04057 0.02787 0.01719 104.34744 794.91829 347.48162 0.02080 0.00000 0.00000 0.00000 - C 6.65776 0.17070 10.46877 -0.01199 -0.03358 0.03034 -36.94418 -1252.49432 521.97826 -0.03202 0.00000 0.00000 0.00000 - C 0.93908 0.15634 10.50995 0.03291 -0.00366 -0.02474 863.17996 1285.27698 -960.57937 -0.03524 0.00000 0.00000 0.00000 - C 7.34828 1.39393 10.48777 0.00280 -0.02691 -0.00609 794.00150 -862.89305 591.99465 0.02783 0.00000 0.00000 0.00000 - C 0.21729 1.40148 10.45819 0.04169 -0.02151 0.00976 -903.95831 -64.47343 869.46461 0.00248 0.00000 0.00000 0.00000 - C 1.85724 2.31446 -0.40020 0.03034 -0.01388 -0.03450 -1520.29358 131.10001 -781.87909 -0.01263 0.00000 0.00000 0.00000 - C 4.71805 2.23489 -0.62260 -0.02772 0.02464 0.00182 -512.99396 -544.20642 -970.92631 -0.00289 0.00000 0.00000 0.00000 - C 2.59809 3.51744 -0.51076 -0.07365 -0.00073 0.00521 -141.12317 463.65637 -1649.02115 0.02521 0.00000 0.00000 0.00000 - C 3.94478 3.44296 -0.53657 0.09271 0.04727 -0.01629 -679.43101 579.41641 -1702.21350 -0.00016 0.00000 0.00000 0.00000 - C 6.67588 2.59840 10.49206 -0.03172 0.01685 0.01499 344.59826 -19.87174 2621.80443 0.01724 0.00000 0.00000 0.00000 - C 0.94368 2.61976 10.45997 0.03251 -0.02046 -0.00977 808.49037 -427.79360 -993.86351 0.00455 0.00000 0.00000 0.00000 - C 7.37965 3.79129 10.57435 -0.02372 0.06209 -0.02535 578.62566 191.21443 508.18562 -0.00802 0.00000 0.00000 0.00000 - C 0.25472 3.82594 10.48426 0.00485 0.02520 0.01079 -295.59655 926.17720 -2300.75096 0.02848 0.00000 0.00000 0.00000 -32 -time= 680.000 (fs) Energy= -186.51868 (Hartree) Temperature= 1228.643 (Given Temp.= 606.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.12488 -0.19898 -0.41913 -0.00766 0.06523 -0.01284 -812.35497 -1214.75738 -851.21350 0.00422 0.00000 0.00000 0.00000 - C 0.45209 -0.06697 -0.44747 -0.02893 -0.04063 0.03306 -663.98436 -29.15417 1483.37710 0.00029 0.00000 0.00000 0.00000 - C 6.82136 1.09581 -0.36913 0.01073 -0.01680 -0.00353 -1036.29584 2272.50889 876.05769 -0.00496 0.00000 0.00000 0.00000 - C -0.26733 1.14114 -0.26151 -0.00160 0.00453 -0.03034 -632.19449 -1348.21779 -537.35439 -0.01838 0.00000 0.00000 0.00000 - C 2.43650 0.09753 10.36505 -0.04663 0.05219 0.02271 838.03689 -0.69483 -1788.99034 -0.00534 0.00000 0.00000 0.00000 - C 5.22881 0.19989 10.59367 0.01557 -0.01532 -0.02357 1784.57100 423.32610 1011.43506 -0.00133 0.00000 0.00000 0.00000 - C 3.14475 1.34855 10.45684 -0.06369 0.02059 -0.01322 -161.26813 -448.51064 899.97909 0.01239 0.00000 0.00000 0.00000 - C 4.50386 1.41900 10.50202 0.05819 0.00387 0.00770 -760.21650 42.13978 -755.01899 0.01003 0.00000 0.00000 0.00000 - C 6.12118 2.31278 -0.53283 0.00655 -0.01090 0.01454 -440.62809 -1037.44004 957.71002 -0.00061 0.00000 0.00000 0.00000 - C 0.45498 2.40646 -0.33662 -0.00741 -0.07390 0.01014 522.91260 525.76669 597.60683 0.02529 0.00000 0.00000 0.00000 - C 6.84692 3.55528 -0.43036 0.00347 -0.03701 0.01037 -761.23357 -327.98674 176.49865 0.00418 0.00000 0.00000 0.00000 - C -0.24614 3.56738 -0.31401 -0.02372 0.06049 -0.01929 222.56125 237.39902 934.55268 -0.00383 0.00000 0.00000 0.00000 - C 2.38496 2.59158 10.39813 0.01516 -0.00439 0.00634 463.78789 -122.45465 603.60128 -0.02551 0.00000 0.00000 0.00000 - C 5.26578 2.66078 10.52892 -0.01973 -0.02827 -0.00183 858.92204 1219.47801 -159.25299 -0.01263 0.00000 0.00000 0.00000 - C 3.13326 3.83244 10.38403 -0.00686 -0.03441 0.01198 1335.25182 -554.90347 816.85970 0.01236 0.00000 0.00000 0.00000 - C 4.55641 3.86905 10.53279 -0.00989 0.00374 -0.00685 -654.36954 64.49280 -230.65671 0.00496 0.00000 0.00000 0.00000 - C 1.83185 -0.17068 -0.52628 0.05195 0.02585 -0.00993 694.37847 503.12436 168.62730 0.00522 0.00000 0.00000 0.00000 - C 4.71270 -0.16778 -0.58213 -0.02086 -0.06097 0.00069 -25.16380 502.13564 -1160.99231 -0.01524 0.00000 0.00000 0.00000 - C 2.58488 1.04705 -0.65483 -0.05355 0.01562 0.03020 -634.59199 -2228.41441 903.16596 -0.01762 0.00000 0.00000 0.00000 - C 3.97789 1.01418 -0.70875 0.02963 0.01658 0.01479 269.07336 896.59084 412.39486 0.02112 0.00000 0.00000 0.00000 - C 6.65690 0.15700 10.47515 -0.00211 -0.01956 0.02969 -85.52849 -1370.26986 638.04762 -0.02596 0.00000 0.00000 0.00000 - C 0.94892 0.16884 10.49948 0.02636 -0.01687 -0.02561 984.40006 1249.79459 -1046.79838 -0.03421 0.00000 0.00000 0.00000 - C 7.35621 1.38433 10.49334 -0.01545 -0.01905 -0.00340 792.85011 -959.51351 557.53688 0.02335 0.00000 0.00000 0.00000 - C 0.21010 1.39996 10.46715 0.05992 -0.01629 0.00542 -718.56833 -151.66963 895.61250 0.00906 0.00000 0.00000 0.00000 - C 1.84352 2.31518 -0.40931 0.04737 -0.01644 -0.03326 -1371.60126 72.09775 -910.94298 -0.01448 0.00000 0.00000 0.00000 - C 4.71186 2.23054 -0.63208 -0.02559 0.03553 0.00419 -618.52084 -434.45464 -948.01253 -0.00469 0.00000 0.00000 0.00000 - C 2.59368 3.52197 -0.52677 -0.07149 -0.00850 0.00714 -440.95552 453.26363 -1601.40893 0.02361 0.00000 0.00000 0.00000 - C 3.94190 3.45060 -0.55399 0.09091 0.04139 -0.01574 -288.34839 764.06416 -1741.93417 -0.00411 0.00000 0.00000 0.00000 - C 6.67797 2.59890 10.51848 -0.02327 0.01117 0.00904 208.99673 49.55097 2641.45287 0.01292 0.00000 0.00000 0.00000 - C 0.95297 2.61471 10.44979 0.01833 -0.00640 -0.00728 928.93123 -504.88686 -1018.13908 -0.00082 0.00000 0.00000 0.00000 - C 7.38438 3.79572 10.57831 -0.02664 0.05320 -0.02478 472.12925 442.82820 396.07500 -0.00227 0.00000 0.00000 0.00000 - C 0.25201 3.83609 10.46206 0.02088 0.01575 0.01398 -270.97860 1014.76718 -2219.87575 0.02298 0.00000 0.00000 0.00000 -32 -time= 681.000 (fs) Energy= -186.51842 (Hartree) Temperature= 1192.561 (Given Temp.= 606.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.11662 -0.20820 -0.42799 -0.00203 0.07734 -0.01000 -826.16214 -921.77627 -885.43910 0.00231 0.00000 0.00000 0.00000 - C 0.44441 -0.06892 -0.43161 -0.01763 -0.04148 0.02740 -767.99293 -194.71412 1586.53975 0.00034 0.00000 0.00000 0.00000 - C 6.81166 1.11736 -0.36070 0.01916 -0.05325 -0.00429 -970.04593 2154.76718 842.63975 -0.00411 0.00000 0.00000 0.00000 - C -0.27358 1.12814 -0.26801 -0.00116 0.02409 -0.02415 -625.07991 -1300.60143 -649.90979 -0.01971 0.00000 0.00000 0.00000 - C 2.44280 0.09966 10.34847 -0.04588 0.04379 0.02739 629.25447 212.78015 -1657.58442 -0.00908 0.00000 0.00000 0.00000 - C 5.24691 0.20340 10.60260 -0.01101 -0.01790 -0.02633 1809.78282 351.53876 893.13381 -0.00424 0.00000 0.00000 0.00000 - C 3.14056 1.34501 10.46510 -0.05579 0.02217 -0.01697 -418.27096 -354.62684 826.45219 0.01818 0.00000 0.00000 0.00000 - C 4.49880 1.41957 10.49495 0.07299 0.00512 0.01199 -505.82855 57.04473 -707.31486 0.00422 0.00000 0.00000 0.00000 - C 6.11714 2.30219 -0.52286 -0.00170 0.00933 0.01003 -404.33273 -1059.63948 996.47277 0.00641 0.00000 0.00000 0.00000 - C 0.45980 2.40858 -0.33035 -0.02159 -0.07766 0.00826 481.32088 212.17947 626.12801 0.02621 0.00000 0.00000 0.00000 - C 6.83961 3.55056 -0.42821 0.00950 -0.03472 0.01085 -730.60614 -472.26411 215.05557 -0.00012 0.00000 0.00000 0.00000 - C -0.24493 3.57217 -0.30566 -0.02944 0.05202 -0.01901 120.75589 479.69144 835.44113 -0.00479 0.00000 0.00000 0.00000 - C 2.39012 2.59020 10.40430 0.01406 -0.00546 0.00518 515.80928 -137.77666 616.44748 -0.02365 0.00000 0.00000 0.00000 - C 5.27337 2.67156 10.52729 -0.03010 -0.03885 0.00067 759.69474 1077.53962 -163.35661 -0.01082 0.00000 0.00000 0.00000 - C 3.14604 3.82560 10.39251 -0.02368 -0.02422 0.00668 1278.38165 -683.68094 848.16237 0.01189 0.00000 0.00000 0.00000 - C 4.54960 3.86984 10.53026 0.01098 0.00948 -0.00266 -680.68000 78.39660 -253.77579 0.00870 0.00000 0.00000 0.00000 - C 1.84076 -0.16470 -0.52503 0.02943 0.01197 -0.00701 891.88092 597.97953 124.29889 0.01063 0.00000 0.00000 0.00000 - C 4.71161 -0.16536 -0.59346 -0.02210 -0.06042 0.00130 -109.93660 241.94896 -1133.19741 -0.01049 0.00000 0.00000 0.00000 - C 2.57648 1.02588 -0.64476 -0.03760 0.04302 0.02527 -839.92658 -2116.46808 1007.12202 -0.01684 0.00000 0.00000 0.00000 - C 3.98173 1.02363 -0.70411 0.01546 0.00342 0.01249 384.44379 945.04622 463.91569 0.01960 0.00000 0.00000 0.00000 - C 6.65598 0.14279 10.48261 0.00832 -0.00457 0.02821 -92.29409 -1420.72496 745.65980 -0.01786 0.00000 0.00000 0.00000 - C 0.95963 0.18037 10.48819 0.01935 -0.02865 -0.02600 1070.97915 1153.82312 -1129.01330 -0.03143 0.00000 0.00000 0.00000 - C 7.36333 1.37416 10.49866 -0.03131 -0.01028 -0.00035 712.57698 -1016.74592 531.53752 0.01819 0.00000 0.00000 0.00000 - C 0.20552 1.39781 10.47613 0.07490 -0.01071 0.00103 -458.01179 -215.00745 898.38572 0.01476 0.00000 0.00000 0.00000 - C 1.83204 2.31521 -0.41959 0.06029 -0.01832 -0.03102 -1148.25096 3.32012 -1027.39448 -0.01492 0.00000 0.00000 0.00000 - C 4.70476 2.22774 -0.64118 -0.02050 0.04520 0.00649 -709.81937 -279.78380 -910.50326 -0.00603 0.00000 0.00000 0.00000 - C 2.58644 3.52606 -0.54215 -0.06099 -0.01510 0.00841 -723.82301 408.72741 -1537.71211 0.01943 0.00000 0.00000 0.00000 - C 3.94280 3.45977 -0.57168 0.08068 0.03462 -0.01479 89.71264 916.84919 -1768.80204 -0.00793 0.00000 0.00000 0.00000 - C 6.67906 2.59984 10.54469 -0.01400 0.00573 0.00268 109.32055 94.16548 2621.36909 0.00763 0.00000 0.00000 0.00000 - C 0.96281 2.60951 10.43953 0.00450 0.00672 -0.00466 983.86893 -520.16152 -1025.99932 -0.00593 0.00000 0.00000 0.00000 - C 7.38791 3.80223 10.58117 -0.02719 0.04126 -0.02360 353.00343 650.86387 286.11781 0.00289 0.00000 0.00000 0.00000 - C 0.25021 3.84666 10.44091 0.03405 0.00632 0.01693 -179.72443 1057.30973 -2114.87689 0.01655 0.00000 0.00000 0.00000 -32 -time= 682.000 (fs) Energy= -186.51314 (Hartree) Temperature= 1110.703 (Given Temp.= 605.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.10850 -0.21401 -0.43701 0.00411 0.08223 -0.00709 -812.23824 -581.54430 -902.50786 -0.00007 0.00000 0.00000 0.00000 - C 0.43622 -0.07251 -0.41505 -0.00588 -0.03957 0.02124 -819.28800 -358.70063 1655.63953 0.00019 0.00000 0.00000 0.00000 - C 6.80300 1.13616 -0.35268 0.02833 -0.08668 -0.00491 -865.84577 1879.72245 802.47061 -0.00213 0.00000 0.00000 0.00000 - C -0.27971 1.11646 -0.27532 -0.00098 0.04025 -0.01771 -613.04545 -1167.42401 -731.00574 -0.02034 0.00000 0.00000 0.00000 - C 2.44705 0.10352 10.33346 -0.04333 0.03314 0.03158 425.22059 385.67087 -1501.42061 -0.01250 0.00000 0.00000 0.00000 - C 5.26407 0.20609 10.61021 -0.03648 -0.01943 -0.02850 1716.27315 269.09842 761.71635 -0.00646 0.00000 0.00000 0.00000 - C 3.13422 1.34246 10.47245 -0.04268 0.02327 -0.01993 -634.58973 -254.69293 734.98112 0.02267 0.00000 0.00000 0.00000 - C 4.49686 1.42034 10.48856 0.08060 0.00516 0.01578 -194.50270 76.41206 -639.46495 -0.00223 0.00000 0.00000 0.00000 - C 6.11314 2.29226 -0.51276 -0.01110 0.03046 0.00518 -400.40050 -993.14913 1010.56029 0.01311 0.00000 0.00000 0.00000 - C 0.46360 2.40748 -0.32393 -0.03449 -0.07574 0.00604 380.33018 -110.30168 642.96021 0.02536 0.00000 0.00000 0.00000 - C 6.83289 3.54454 -0.42568 0.01301 -0.02847 0.01109 -672.24259 -601.21180 253.46945 -0.00486 0.00000 0.00000 0.00000 - C -0.24496 3.57896 -0.29830 -0.03266 0.03781 -0.01824 -2.56533 678.99512 735.41713 -0.00539 0.00000 0.00000 0.00000 - C 2.39571 2.58864 10.41051 0.01206 -0.00587 0.00397 559.30088 -156.37127 620.98341 -0.02040 0.00000 0.00000 0.00000 - C 5.27954 2.68046 10.52572 -0.03792 -0.04679 0.00300 616.52519 890.14694 -156.29147 -0.00804 0.00000 0.00000 0.00000 - C 3.15752 3.81796 10.40103 -0.04016 -0.01221 0.00137 1147.47555 -764.11551 852.58446 0.01057 0.00000 0.00000 0.00000 - C 4.54343 3.87099 10.52768 0.03038 0.01332 0.00124 -617.59902 114.97547 -257.87305 0.01189 0.00000 0.00000 0.00000 - C 1.85064 -0.15840 -0.52411 0.00337 -0.00591 -0.00329 987.96614 630.76026 92.31840 0.01648 0.00000 0.00000 0.00000 - C 4.70963 -0.16547 -0.60444 -0.02197 -0.05560 0.00189 -197.12625 -10.99076 -1097.52138 -0.00516 0.00000 0.00000 0.00000 - C 2.56677 1.00704 -0.63393 -0.01651 0.07165 0.01942 -970.75430 -1884.16063 1083.12483 -0.01456 0.00000 0.00000 0.00000 - C 3.98610 1.03296 -0.69909 -0.00009 -0.01048 0.01031 437.19399 933.62657 502.36292 0.01659 0.00000 0.00000 0.00000 - C 6.65542 0.12878 10.49101 0.01800 0.01073 0.02601 -55.85492 -1401.22441 840.64059 -0.00817 0.00000 0.00000 0.00000 - C 0.97084 0.19043 10.47614 0.01217 -0.03844 -0.02588 1121.14437 1005.98812 -1204.82380 -0.02701 0.00000 0.00000 0.00000 - C 7.36899 1.36385 10.50381 -0.04244 -0.00122 0.00288 565.72464 -1031.38424 515.78523 0.01254 0.00000 0.00000 0.00000 - C 0.20412 1.39528 10.48492 0.08455 -0.00517 -0.00330 -140.19745 -252.93113 878.41330 0.01900 0.00000 0.00000 0.00000 - C 1.82332 2.31449 -0.43085 0.06815 -0.01962 -0.02786 -871.51142 -71.49873 -1126.38291 -0.01441 0.00000 0.00000 0.00000 - C 4.69702 2.22686 -0.64978 -0.01323 0.05313 0.00876 -774.36497 -87.91889 -859.62671 -0.00689 0.00000 0.00000 0.00000 - C 2.57691 3.52942 -0.55677 -0.04427 -0.02025 0.00889 -953.18074 336.15554 -1462.19041 0.01327 0.00000 0.00000 0.00000 - C 3.94696 3.47011 -0.58950 0.06396 0.02688 -0.01362 416.42023 1033.44903 -1781.70061 -0.01120 0.00000 0.00000 0.00000 - C 6.67955 2.60099 10.57031 -0.00514 0.00099 -0.00363 49.28972 115.02314 2561.86671 0.00186 0.00000 0.00000 0.00000 - C 0.97257 2.60473 10.42935 -0.00794 0.01801 -0.00197 975.81256 -478.80373 -1017.50397 -0.01042 0.00000 0.00000 0.00000 - C 7.39023 3.81025 10.58299 -0.02479 0.02688 -0.02196 232.62823 801.68470 182.11832 0.00706 0.00000 0.00000 0.00000 - C 0.24985 3.85721 10.42102 0.04318 -0.00253 0.01965 -35.99805 1054.71510 -1989.09939 0.00964 0.00000 0.00000 0.00000 -32 -time= 683.000 (fs) Energy= -186.50466 (Hartree) Temperature= 996.341 (Given Temp.= 605.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.10079 -0.21630 -0.44604 0.01083 0.08076 -0.00418 -770.01251 -228.64310 -903.11998 -0.00289 0.00000 0.00000 0.00000 - C 0.42804 -0.07759 -0.39815 0.00532 -0.03445 0.01495 -817.49388 -508.48974 1690.08511 -0.00004 0.00000 0.00000 0.00000 - C 6.79576 1.15084 -0.34510 0.03631 -0.11433 -0.00568 -723.36503 1468.00878 757.27373 0.00034 0.00000 0.00000 0.00000 - C -0.28569 1.10679 -0.28312 -0.00049 0.05214 -0.01132 -597.79031 -966.98909 -780.18008 -0.02028 0.00000 0.00000 0.00000 - C 2.44940 0.10860 10.32020 -0.03939 0.02153 0.03508 235.55690 508.44100 -1325.86238 -0.01512 0.00000 0.00000 0.00000 - C 5.27921 0.20791 10.61643 -0.05863 -0.01999 -0.03005 1513.99553 181.60571 621.76260 -0.00803 0.00000 0.00000 0.00000 - C 3.12633 1.34094 10.47876 -0.02563 0.02380 -0.02211 -788.33529 -151.99760 630.77245 0.02563 0.00000 0.00000 0.00000 - C 4.49826 1.42129 10.48300 0.08118 0.00437 0.01898 139.63782 95.03401 -555.25152 -0.00878 0.00000 0.00000 0.00000 - C 6.10881 2.28388 -0.50276 -0.01997 0.04961 0.00047 -432.99596 -838.02390 999.87213 0.01892 0.00000 0.00000 0.00000 - C 0.46588 2.40333 -0.31745 -0.04447 -0.06953 0.00350 228.06702 -415.05327 647.29738 0.02282 0.00000 0.00000 0.00000 - C 6.82691 3.53756 -0.42277 0.01400 -0.01885 0.01101 -598.19404 -698.21716 290.59297 -0.00948 0.00000 0.00000 0.00000 - C -0.24631 3.58708 -0.29192 -0.03392 0.01922 -0.01700 -135.38698 811.57197 638.07802 -0.00534 0.00000 0.00000 0.00000 - C 2.40162 2.58688 10.41668 0.00910 -0.00539 0.00262 590.85141 -175.32926 617.61626 -0.01608 0.00000 0.00000 0.00000 - C 5.28397 2.68718 10.52433 -0.04261 -0.05225 0.00527 442.88230 671.79054 -139.23922 -0.00462 0.00000 0.00000 0.00000 - C 3.16700 3.81006 10.40935 -0.05413 0.00026 -0.00369 948.07572 -789.82379 831.36055 0.00856 0.00000 0.00000 0.00000 - C 4.53868 3.87264 10.52523 0.04627 0.01531 0.00460 -474.56953 165.58300 -244.78099 0.01435 0.00000 0.00000 0.00000 - C 1.86035 -0.15253 -0.52335 -0.02371 -0.02625 0.00082 970.69726 586.94596 75.96373 0.02218 0.00000 0.00000 0.00000 - C 4.70683 -0.16784 -0.61499 -0.02035 -0.04676 0.00249 -280.31884 -236.89797 -1055.45161 0.00050 0.00000 0.00000 0.00000 - C 2.55670 0.99171 -0.62264 0.00682 0.09957 0.01312 -1007.46968 -1533.44082 1128.14139 -0.01118 0.00000 0.00000 0.00000 - C 3.99033 1.04158 -0.69380 -0.01513 -0.02360 0.00827 423.15161 861.67689 528.51686 0.01252 0.00000 0.00000 0.00000 - C 6.65561 0.11564 10.50021 0.02553 0.02582 0.02333 19.18992 -1313.57936 920.05307 0.00243 0.00000 0.00000 0.00000 - C 0.98220 0.19861 10.46342 0.00498 -0.04580 -0.02515 1135.52228 817.99481 -1272.39672 -0.02113 0.00000 0.00000 0.00000 - C 7.37274 1.35381 10.50893 -0.04720 0.00775 0.00611 375.29015 -1003.98120 511.27217 0.00665 0.00000 0.00000 0.00000 - C 0.20620 1.39262 10.49329 0.08774 -0.00003 -0.00744 208.33530 -266.03855 837.38380 0.02137 0.00000 0.00000 0.00000 - C 1.81765 2.31300 -0.44290 0.07031 -0.02040 -0.02387 -566.81508 -149.10591 -1204.49042 -0.01339 0.00000 0.00000 0.00000 - C 4.68898 2.22817 -0.65775 -0.00474 0.05864 0.01086 -803.87488 131.05701 -797.04718 -0.00725 0.00000 0.00000 0.00000 - C 2.56588 3.53185 -0.57057 -0.02424 -0.02372 0.00874 -1103.42859 243.21388 -1380.17303 0.00613 0.00000 0.00000 0.00000 - C 3.95360 3.48121 -0.60731 0.04324 0.01806 -0.01218 663.69664 1110.41480 -1781.27442 -0.01357 0.00000 0.00000 0.00000 - C 6.67982 2.60215 10.59498 0.00234 -0.00278 -0.00978 26.84109 115.46740 2466.66635 -0.00395 0.00000 0.00000 0.00000 - C 0.98169 2.60082 10.41942 -0.01820 0.02703 0.00069 912.89326 -390.46111 -993.64527 -0.01404 0.00000 0.00000 0.00000 - C 7.39148 3.81910 10.58386 -0.01920 0.01088 -0.02006 124.47586 885.93206 86.98869 0.01008 0.00000 0.00000 0.00000 - C 0.25126 3.86732 10.40255 0.04790 -0.01060 0.02208 140.89051 1011.33401 -1846.78444 0.00266 0.00000 0.00000 0.00000 -32 -time= 684.000 (fs) Energy= -186.49580 (Hartree) Temperature= 870.552 (Given Temp.= 605.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09380 -0.21523 -0.45493 0.01777 0.07435 -0.00130 -699.14887 107.39093 -888.67755 -0.00593 0.00000 0.00000 0.00000 - C 0.42037 -0.08390 -0.38123 0.01517 -0.02632 0.00882 -767.36470 -630.71756 1691.83617 -0.00024 0.00000 0.00000 0.00000 - C 6.79026 1.16036 -0.33803 0.04086 -0.13333 -0.00705 -550.62922 952.35400 707.74283 0.00249 0.00000 0.00000 0.00000 - C -0.29148 1.09958 -0.29111 0.00069 0.05920 -0.00519 -578.90454 -721.44092 -799.00712 -0.01945 0.00000 0.00000 0.00000 - C 2.45008 0.11438 10.30883 -0.03431 0.01012 0.03777 67.34099 578.17569 -1137.17883 -0.01668 0.00000 0.00000 0.00000 - C 5.29144 0.20885 10.62121 -0.07560 -0.01980 -0.03096 1223.03148 94.07044 477.92939 -0.00899 0.00000 0.00000 0.00000 - C 3.11769 1.34044 10.48395 -0.00636 0.02357 -0.02361 -864.93522 -50.01435 518.89078 0.02699 0.00000 0.00000 0.00000 - C 4.50290 1.42238 10.47841 0.07571 0.00302 0.02162 464.55914 109.48190 -458.83595 -0.01490 0.00000 0.00000 0.00000 - C 6.10382 2.27780 -0.49309 -0.02617 0.06352 -0.00353 -498.98863 -607.28621 966.84839 0.02328 0.00000 0.00000 0.00000 - C 0.46628 2.39650 -0.31106 -0.05028 -0.06047 0.00054 39.46884 -683.04557 638.89226 0.01880 0.00000 0.00000 0.00000 - C 6.82171 3.53006 -0.41952 0.01284 -0.00690 0.01060 -520.42841 -750.45148 325.13215 -0.01332 0.00000 0.00000 0.00000 - C -0.24900 3.59569 -0.28646 -0.03390 -0.00190 -0.01538 -268.45465 861.33949 546.69063 -0.00442 0.00000 0.00000 0.00000 - C 2.40769 2.58497 10.42275 0.00523 -0.00400 0.00118 607.25044 -191.10254 606.65929 -0.01099 0.00000 0.00000 0.00000 - C 5.28651 2.69154 10.52320 -0.04382 -0.05534 0.00753 254.37353 436.11715 -113.05221 -0.00087 0.00000 0.00000 0.00000 - C 3.17395 3.80245 10.41722 -0.06364 0.01219 -0.00815 695.11799 -761.23032 787.32394 0.00596 0.00000 0.00000 0.00000 - C 4.53598 3.87486 10.52305 0.05681 0.01549 0.00717 -270.05308 222.01159 -217.62020 0.01595 0.00000 0.00000 0.00000 - C 1.86876 -0.14793 -0.52258 -0.04867 -0.04578 0.00477 840.53607 459.85490 76.60367 0.02692 0.00000 0.00000 0.00000 - C 4.70330 -0.17203 -0.62508 -0.01716 -0.03444 0.00318 -353.19366 -418.61474 -1008.61123 0.00619 0.00000 0.00000 0.00000 - C 2.54725 0.98095 -0.61122 0.02895 0.12341 0.00696 -944.63130 -1075.45986 1142.05463 -0.00733 0.00000 0.00000 0.00000 - C 3.99380 1.04894 -0.68837 -0.02808 -0.03431 0.00638 346.95605 735.73953 543.62830 0.00788 0.00000 0.00000 0.00000 - C 6.65683 0.10401 10.51004 0.02964 0.04007 0.02045 122.23887 -1162.89724 982.70008 0.01312 0.00000 0.00000 0.00000 - C 0.99336 0.20465 10.45012 -0.00204 -0.05052 -0.02381 1116.15887 603.41058 -1330.25292 -0.01404 0.00000 0.00000 0.00000 - C 7.37445 1.34444 10.51411 -0.04521 0.01630 0.00926 170.48993 -937.48367 518.18849 0.00083 0.00000 0.00000 0.00000 - C 0.21178 1.39005 10.50107 0.08414 0.00448 -0.01139 557.52674 -256.89482 777.89907 0.02173 0.00000 0.00000 0.00000 - C 1.81504 2.31074 -0.45549 0.06677 -0.02066 -0.01914 -261.40789 -226.77939 -1259.52291 -0.01216 0.00000 0.00000 0.00000 - C 4.68103 2.23182 -0.66500 0.00376 0.06096 0.01273 -795.06417 364.71891 -725.18408 -0.00712 0.00000 0.00000 0.00000 - C 2.55424 3.53324 -0.58354 -0.00381 -0.02532 0.00807 -1163.39292 138.37985 -1296.60717 -0.00084 0.00000 0.00000 0.00000 - C 3.96176 3.49266 -0.62500 0.02108 0.00803 -0.01049 816.23209 1145.04755 -1768.71275 -0.01476 0.00000 0.00000 0.00000 - C 6.68018 2.60315 10.61838 0.00781 -0.00563 -0.01585 35.41566 100.15776 2340.85580 -0.00939 0.00000 0.00000 0.00000 - C 0.98977 2.59815 10.40985 -0.02582 0.03355 0.00332 807.14175 -267.04132 -956.27270 -0.01665 0.00000 0.00000 0.00000 - C 7.39190 3.82810 10.58388 -0.01088 -0.00577 -0.01804 42.15998 899.22591 2.41871 0.01202 0.00000 0.00000 0.00000 - C 0.25457 3.87665 10.38562 0.04843 -0.01785 0.02420 330.59882 932.98384 -1692.75895 -0.00409 0.00000 0.00000 0.00000 -32 -time= 685.000 (fs) Energy= -186.48960 (Hartree) Temperature= 757.109 (Given Temp.= 604.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.08779 -0.21118 -0.46354 0.02437 0.06458 0.00154 -600.98711 405.06336 -860.91663 -0.00883 0.00000 0.00000 0.00000 - C 0.41360 -0.09104 -0.36459 0.02323 -0.01599 0.00293 -677.23448 -714.00843 1664.50374 -0.00029 0.00000 0.00000 0.00000 - C 6.78661 1.16412 -0.33150 0.04017 -0.14135 -0.00928 -364.30922 375.89703 652.69905 0.00363 0.00000 0.00000 0.00000 - C -0.29702 1.09503 -0.29901 0.00283 0.06129 0.00059 -554.51795 -454.33288 -790.39916 -0.01774 0.00000 0.00000 0.00000 - C 2.44933 0.12036 10.29941 -0.02817 -0.00030 0.03961 -74.36019 597.72132 -941.63932 -0.01713 0.00000 0.00000 0.00000 - C 5.30015 0.20895 10.62455 -0.08593 -0.01916 -0.03132 870.74597 10.22069 334.40161 -0.00941 0.00000 0.00000 0.00000 - C 3.10910 1.34091 10.48799 0.01308 0.02235 -0.02454 -858.49394 47.50219 403.68000 0.02679 0.00000 0.00000 0.00000 - C 4.51045 1.42356 10.47487 0.06568 0.00124 0.02363 754.46922 117.66915 -354.10391 -0.02008 0.00000 0.00000 0.00000 - C 6.09795 2.27453 -0.48393 -0.02803 0.06968 -0.00640 -586.57000 -326.90628 916.42563 0.02573 0.00000 0.00000 0.00000 - C 0.46462 2.38747 -0.30489 -0.05144 -0.04973 -0.00282 -165.99542 -902.96730 617.22099 0.01367 0.00000 0.00000 0.00000 - C 6.81722 3.52255 -0.41596 0.01009 0.00600 0.00983 -448.93419 -750.49560 355.94829 -0.01579 0.00000 0.00000 0.00000 - C -0.25296 3.60391 -0.28182 -0.03300 -0.02351 -0.01353 -396.00633 821.56866 463.84394 -0.00262 0.00000 0.00000 0.00000 - C 2.41375 2.58297 10.42864 0.00053 -0.00168 -0.00040 605.84813 -200.19596 588.76859 -0.00546 0.00000 0.00000 0.00000 - C 5.28718 2.69349 10.52242 -0.04156 -0.05608 0.00983 67.11217 195.35852 -78.36890 0.00291 0.00000 0.00000 0.00000 - C 3.17806 3.79561 10.42447 -0.06744 0.02306 -0.01187 411.02724 -683.40009 724.86292 0.00285 0.00000 0.00000 0.00000 - C 4.53569 3.87763 10.52125 0.06078 0.01405 0.00889 -29.49132 276.58967 -180.51667 0.01667 0.00000 0.00000 0.00000 - C 1.87487 -0.14536 -0.52165 -0.06821 -0.06023 0.00808 611.75036 256.98086 93.00405 0.02981 0.00000 0.00000 0.00000 - C 4.69920 -0.17746 -0.63466 -0.01244 -0.01935 0.00398 -409.66959 -542.76565 -958.22572 0.01162 0.00000 0.00000 0.00000 - C 2.53933 0.97561 -0.59995 0.04650 0.13869 0.00142 -791.98217 -534.64588 1127.65032 -0.00376 0.00000 0.00000 0.00000 - C 3.99600 1.05463 -0.68287 -0.03779 -0.04111 0.00463 220.08944 569.11577 549.17186 0.00312 0.00000 0.00000 0.00000 - C 6.65921 0.09444 10.52033 0.02958 0.05279 0.01755 237.96951 -956.99810 1028.97827 0.02306 0.00000 0.00000 0.00000 - C 1.00402 0.20841 10.43634 -0.00878 -0.05254 -0.02180 1066.31628 375.96176 -1377.39984 -0.00615 0.00000 0.00000 0.00000 - C 7.37425 1.33607 10.51947 -0.03736 0.02427 0.01215 -19.27939 -836.41492 536.39442 -0.00453 0.00000 0.00000 0.00000 - C 0.22056 1.38776 10.50810 0.07468 0.00814 -0.01502 878.17257 -229.14218 702.62373 0.02017 0.00000 0.00000 0.00000 - C 1.81523 2.30771 -0.46839 0.05822 -0.02030 -0.01375 19.25233 -302.14134 -1290.35106 -0.01076 0.00000 0.00000 0.00000 - C 4.67353 2.23781 -0.67147 0.01132 0.05949 0.01430 -750.19227 598.49858 -646.60601 -0.00656 0.00000 0.00000 0.00000 - C 2.54289 3.53354 -0.59569 0.01467 -0.02513 0.00713 -1135.50771 30.48960 -1215.63356 -0.00663 0.00000 0.00000 0.00000 - C 3.97047 3.50401 -0.64245 -0.00061 -0.00304 -0.00860 871.37474 1134.97177 -1745.45588 -0.01461 0.00000 0.00000 0.00000 - C 6.68084 2.60388 10.64028 0.01109 -0.00755 -0.02182 65.80391 73.58220 2189.24741 -0.01421 0.00000 0.00000 0.00000 - C 0.99649 2.59694 10.40078 -0.03064 0.03755 0.00579 672.31699 -120.94086 -907.25977 -0.01824 0.00000 0.00000 0.00000 - C 7.39186 3.83652 10.58317 -0.00077 -0.02189 -0.01602 -3.53794 842.34404 -70.94639 0.01303 0.00000 0.00000 0.00000 - C 0.25971 3.88491 10.37031 0.04537 -0.02430 0.02593 514.82034 825.82029 -1531.60201 -0.01027 0.00000 0.00000 0.00000 -32 -time= 686.000 (fs) Energy= -186.48817 (Hartree) Temperature= 674.753 (Given Temp.= 604.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.08300 -0.20466 -0.47176 0.02987 0.05278 0.00424 -478.97354 651.27803 -821.51026 -0.01119 0.00000 0.00000 0.00000 - C 0.40803 -0.09855 -0.34847 0.02921 -0.00479 -0.00257 -556.89099 -751.24359 1612.00030 -0.00012 0.00000 0.00000 0.00000 - C 6.78474 1.16200 -0.32560 0.03381 -0.13770 -0.01239 -187.35022 -211.73792 589.78004 0.00340 0.00000 0.00000 0.00000 - C -0.30224 1.09315 -0.30659 0.00577 0.05854 0.00597 -521.64142 -188.24755 -757.55982 -0.01507 0.00000 0.00000 0.00000 - C 2.44748 0.12609 10.29197 -0.02098 -0.00920 0.04055 -185.70684 573.41482 -744.74928 -0.01656 0.00000 0.00000 0.00000 - C 5.30504 0.20827 10.62650 -0.08889 -0.01828 -0.03109 488.70062 -67.85428 194.42390 -0.00930 0.00000 0.00000 0.00000 - C 3.10138 1.34228 10.49087 0.03103 0.02008 -0.02499 -772.28808 136.30039 288.51844 0.02516 0.00000 0.00000 0.00000 - C 4.52036 1.42474 10.47243 0.05231 -0.00085 0.02499 991.63242 118.14084 -244.67321 -0.02395 0.00000 0.00000 0.00000 - C 6.09118 2.27422 -0.47538 -0.02494 0.06720 -0.00796 -677.56951 -31.75616 854.98170 0.02610 0.00000 0.00000 0.00000 - C 0.46093 2.37677 -0.29907 -0.04824 -0.03811 -0.00657 -368.15558 -1069.71278 581.86968 0.00789 0.00000 0.00000 0.00000 - C 6.81331 3.51558 -0.41214 0.00645 0.01855 0.00870 -390.69600 -697.15575 381.95872 -0.01654 0.00000 0.00000 0.00000 - C -0.25810 3.61085 -0.27791 -0.03135 -0.04357 -0.01155 -514.52038 694.51069 390.98193 -0.00019 0.00000 0.00000 0.00000 - C 2.41960 2.58098 10.43428 -0.00472 0.00147 -0.00211 584.57626 -199.27179 564.33336 0.00019 0.00000 0.00000 0.00000 - C 5.28614 2.69310 10.52206 -0.03608 -0.05447 0.01221 -104.00744 -39.58505 -35.55925 0.00646 0.00000 0.00000 0.00000 - C 3.17928 3.78998 10.43096 -0.06533 0.03251 -0.01471 121.69643 -563.48603 648.66806 -0.00068 0.00000 0.00000 0.00000 - C 4.53787 3.88086 10.51987 0.05791 0.01099 0.00975 218.09023 322.87130 -137.59594 0.01655 0.00000 0.00000 0.00000 - C 1.87799 -0.14533 -0.52043 -0.07983 -0.06581 0.01053 311.53380 2.83631 122.09234 0.03014 0.00000 0.00000 0.00000 - C 4.69476 -0.18346 -0.64371 -0.00647 -0.00247 0.00493 -444.28712 -600.24531 -905.16908 0.01645 0.00000 0.00000 0.00000 - C 2.53360 0.97609 -0.58905 0.05700 0.14158 -0.00323 -572.84832 48.35751 1089.76228 -0.00106 0.00000 0.00000 0.00000 - C 3.99659 1.05843 -0.67741 -0.04375 -0.04325 0.00295 58.38210 380.43321 546.63714 -0.00139 0.00000 0.00000 0.00000 - C 6.66270 0.08739 10.53093 0.02546 0.06302 0.01485 348.72122 -705.98066 1060.32528 0.03147 0.00000 0.00000 0.00000 - C 1.01392 0.20989 10.42222 -0.01513 -0.05179 -0.01923 989.52642 148.40524 -1412.67673 0.00213 0.00000 0.00000 0.00000 - C 7.37255 1.32902 10.52512 -0.02523 0.03148 0.01467 -170.01743 -705.68081 564.87927 -0.00903 0.00000 0.00000 0.00000 - C 0.23203 1.38589 10.51424 0.06086 0.01083 -0.01833 1147.04415 -187.25995 614.51771 0.01698 0.00000 0.00000 0.00000 - C 1.81778 2.30399 -0.48136 0.04592 -0.01918 -0.00786 254.58399 -372.75413 -1296.35350 -0.00909 0.00000 0.00000 0.00000 - C 4.66677 2.24597 -0.67711 0.01723 0.05393 0.01556 -675.33132 816.59903 -563.73360 -0.00569 0.00000 0.00000 0.00000 - C 2.53257 3.53281 -0.60709 0.02975 -0.02316 0.00609 -1032.17835 -72.55916 -1139.85050 -0.01056 0.00000 0.00000 0.00000 - C 3.97883 3.51480 -0.65958 -0.02036 -0.01459 -0.00666 835.26005 1078.80645 -1712.97390 -0.01306 0.00000 0.00000 0.00000 - C 6.68192 2.60428 10.66044 0.01234 -0.00875 -0.02755 108.24341 40.14113 2016.11899 -0.01826 0.00000 0.00000 0.00000 - C 1.00171 2.59730 10.39229 -0.03265 0.03913 0.00811 522.12406 36.00100 -848.80884 -0.01886 0.00000 0.00000 0.00000 - C 7.39180 3.84373 10.58184 0.00977 -0.03614 -0.01411 -6.54068 721.05768 -133.25381 0.01327 0.00000 0.00000 0.00000 - C 0.26650 3.89187 10.35663 0.03947 -0.03006 0.02735 678.88808 695.37729 -1367.38143 -0.01556 0.00000 0.00000 0.00000 -32 -time= 687.000 (fs) Energy= -186.49177 (Hartree) Temperature= 630.363 (Given Temp.= 604.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.07961 -0.19627 -0.47948 0.03360 0.03987 0.00672 -339.13650 839.63255 -772.13010 -0.01267 0.00000 0.00000 0.00000 - C 0.40386 -0.10597 -0.33309 0.03286 0.00567 -0.00769 -416.63909 -741.16498 1538.21022 0.00023 0.00000 0.00000 0.00000 - C 6.78431 1.15439 -0.32044 0.02280 -0.12355 -0.01605 -42.98482 -761.54594 516.34006 0.00192 0.00000 0.00000 0.00000 - C -0.30702 1.09372 -0.31362 0.00919 0.05137 0.01087 -477.79999 56.43954 -703.67364 -0.01143 0.00000 0.00000 0.00000 - C 2.44484 0.13123 10.28645 -0.01289 -0.01622 0.04071 -263.48078 513.62498 -551.19191 -0.01520 0.00000 0.00000 0.00000 - C 5.30613 0.20688 10.62711 -0.08457 -0.01718 -0.03028 109.19172 -139.25532 60.70134 -0.00863 0.00000 0.00000 0.00000 - C 3.09522 1.34440 10.49263 0.04617 0.01682 -0.02505 -616.20097 212.34126 175.81209 0.02231 0.00000 0.00000 0.00000 - C 4.53201 1.42584 10.47109 0.03670 -0.00320 0.02566 1164.68802 110.08397 -133.82791 -0.02627 0.00000 0.00000 0.00000 - C 6.08366 2.27664 -0.46749 -0.01765 0.05732 -0.00846 -752.06221 241.87511 789.07601 0.02452 0.00000 0.00000 0.00000 - C 0.45544 2.36495 -0.29375 -0.04170 -0.02599 -0.01052 -549.27529 -1182.15582 532.33305 0.00191 0.00000 0.00000 0.00000 - C 6.80982 3.50964 -0.40812 0.00250 0.02961 0.00734 -349.25623 -594.57251 402.17087 -0.01560 0.00000 0.00000 0.00000 - C -0.26432 3.61576 -0.27462 -0.02882 -0.06026 -0.00960 -621.42853 490.64750 328.73666 0.00239 0.00000 0.00000 0.00000 - C 2.42502 2.57912 10.43962 -0.01013 0.00519 -0.00390 542.46166 -185.46790 533.55553 0.00563 0.00000 0.00000 0.00000 - C 5.28368 2.69051 10.52221 -0.02792 -0.05046 0.01464 -246.18951 -258.79146 15.24298 0.00955 0.00000 0.00000 0.00000 - C 3.17780 3.78588 10.43659 -0.05795 0.04035 -0.01674 -147.91840 -409.57054 563.47991 -0.00442 0.00000 0.00000 0.00000 - C 4.54231 3.88440 10.51895 0.04892 0.00640 0.00987 444.24656 354.73605 -92.75051 0.01567 0.00000 0.00000 0.00000 - C 1.87775 -0.14797 -0.51883 -0.08272 -0.06110 0.01212 -24.31764 -264.00929 159.92631 0.02766 0.00000 0.00000 0.00000 - C 4.69023 -0.18932 -0.65221 0.00025 0.01491 0.00597 -453.08430 -586.66764 -849.69513 0.02030 0.00000 0.00000 0.00000 - C 2.53041 0.98229 -0.57871 0.05967 0.13070 -0.00699 -319.32836 620.34791 1033.78579 0.00067 0.00000 0.00000 0.00000 - C 3.99537 1.06033 -0.67204 -0.04587 -0.04058 0.00131 -121.25390 190.19579 537.03789 -0.00540 0.00000 0.00000 0.00000 - C 6.66708 0.08316 10.54172 0.01822 0.06965 0.01238 438.21363 -422.81694 1078.82006 0.03773 0.00000 0.00000 0.00000 - C 1.02281 0.20922 10.40786 -0.02084 -0.04846 -0.01615 889.32216 -67.34596 -1435.21535 0.01028 0.00000 0.00000 0.00000 - C 7.36990 1.32351 10.53114 -0.01083 0.03775 0.01672 -265.64612 -550.34099 602.10323 -0.01231 0.00000 0.00000 0.00000 - C 0.24552 1.38453 10.51940 0.04459 0.01253 -0.02127 1348.64162 -135.99911 516.02353 0.01252 0.00000 0.00000 0.00000 - C 1.82209 2.29963 -0.49413 0.03134 -0.01698 -0.00171 430.68862 -435.85185 -1277.38465 -0.00709 0.00000 0.00000 0.00000 - C 4.66098 2.25600 -0.68189 0.02118 0.04458 0.01651 -578.99231 1003.12421 -478.59518 -0.00470 0.00000 0.00000 0.00000 - C 2.52386 3.53118 -0.61780 0.04067 -0.01986 0.00513 -871.10421 -163.58894 -1070.46153 -0.01250 0.00000 0.00000 0.00000 - C 3.98603 3.52457 -0.67631 -0.03726 -0.02572 -0.00481 719.91135 977.32786 -1672.77200 -0.01022 0.00000 0.00000 0.00000 - C 6.68346 2.60432 10.67869 0.01186 -0.00932 -0.03281 153.99398 3.10879 1825.18924 -0.02145 0.00000 0.00000 0.00000 - C 1.00540 2.59923 10.38447 -0.03205 0.03838 0.01028 369.24992 193.19008 -782.68720 -0.01855 0.00000 0.00000 0.00000 - C 7.39213 3.84919 10.57999 0.01934 -0.04714 -0.01234 33.29837 546.24223 -185.26788 0.01279 0.00000 0.00000 0.00000 - C 0.27462 3.89733 10.34460 0.03148 -0.03508 0.02848 812.19155 546.22736 -1202.89178 -0.01967 0.00000 0.00000 0.00000 -32 -time= 688.000 (fs) Energy= -186.49888 (Hartree) Temperature= 617.216 (Given Temp.= 603.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.07772 -0.18659 -0.48662 0.03504 0.02638 0.00884 -189.56805 968.05737 -714.42511 -0.01303 0.00000 0.00000 0.00000 - C 0.40119 -0.11285 -0.31862 0.03401 0.01393 -0.01234 -267.02098 -688.90180 1446.23360 0.00056 0.00000 0.00000 0.00000 - C 6.78482 1.14207 -0.31613 0.00942 -0.10147 -0.01969 51.08937 -1232.21069 430.85249 -0.00037 0.00000 0.00000 0.00000 - C -0.31124 1.09634 -0.31994 0.01248 0.04039 0.01527 -421.70607 262.41404 -631.88359 -0.00696 0.00000 0.00000 0.00000 - C 2.44179 0.13551 10.28281 -0.00416 -0.02118 0.04016 -305.34642 427.59889 -364.47222 -0.01326 0.00000 0.00000 0.00000 - C 5.30375 0.20485 10.62646 -0.07385 -0.01578 -0.02883 -237.89926 -203.36948 -64.46614 -0.00735 0.00000 0.00000 0.00000 - C 3.09117 1.34712 10.49330 0.05769 0.01285 -0.02480 -404.73904 272.14018 67.28819 0.01848 0.00000 0.00000 0.00000 - C 4.54468 1.42677 10.47084 0.01981 -0.00581 0.02564 1267.39605 92.76827 -24.58338 -0.02696 0.00000 0.00000 0.00000 - C 6.07572 2.28128 -0.46025 -0.00789 0.04267 -0.00823 -793.89893 464.64295 723.58584 0.02139 0.00000 0.00000 0.00000 - C 0.44848 2.35254 -0.28906 -0.03293 -0.01364 -0.01443 -696.57987 -1240.79187 468.64075 -0.00377 0.00000 0.00000 0.00000 - C 6.80656 3.50512 -0.40396 -0.00125 0.03834 0.00581 -325.35720 -451.09179 416.00195 -0.01328 0.00000 0.00000 0.00000 - C -0.27145 3.61803 -0.27185 -0.02511 -0.07213 -0.00778 -713.68506 227.05614 276.78511 0.00465 0.00000 0.00000 0.00000 - C 2.42982 2.57755 10.44458 -0.01515 0.00920 -0.00579 479.96992 -157.11378 496.62059 0.01052 0.00000 0.00000 0.00000 - C 5.28019 2.68598 10.52295 -0.01780 -0.04411 0.01704 -349.64312 -453.07369 73.91641 0.01199 0.00000 0.00000 0.00000 - C 3.17403 3.78358 10.44132 -0.04678 0.04631 -0.01802 -376.97434 -229.86302 473.33378 -0.00812 0.00000 0.00000 0.00000 - C 4.54856 3.88807 10.51845 0.03537 0.00037 0.00939 624.95994 366.66387 -49.11665 0.01415 0.00000 0.00000 0.00000 - C 1.87416 -0.15298 -0.51681 -0.07784 -0.04782 0.01300 -358.63939 -501.20407 202.66512 0.02276 0.00000 0.00000 0.00000 - C 4.68589 -0.19436 -0.66013 0.00687 0.03122 0.00711 -434.19509 -503.08148 -791.95843 0.02274 0.00000 0.00000 0.00000 - C 2.52976 0.99355 -0.56907 0.05563 0.10771 -0.01003 -64.88477 1125.54117 964.56927 0.00179 0.00000 0.00000 0.00000 - C 3.99235 1.06052 -0.66683 -0.04431 -0.03378 -0.00030 -302.40097 18.20700 521.09172 -0.00872 0.00000 0.00000 0.00000 - C 6.67203 0.08192 10.55258 0.00934 0.07167 0.01020 494.72206 -123.84449 1086.34337 0.04147 0.00000 0.00000 0.00000 - C 1.03051 0.20661 10.39342 -0.02576 -0.04273 -0.01270 769.69468 -261.08905 -1443.99825 0.01779 0.00000 0.00000 0.00000 - C 7.36691 1.31976 10.53760 0.00409 0.04282 0.01823 -299.07816 -375.61328 646.04818 -0.01410 0.00000 0.00000 0.00000 - C 0.26028 1.38373 10.52350 0.02757 0.01327 -0.02380 1476.08400 -79.83414 409.38821 0.00721 0.00000 0.00000 0.00000 - C 1.82749 2.29475 -0.50647 0.01606 -0.01329 0.00441 540.69614 -487.44368 -1233.89504 -0.00483 0.00000 0.00000 0.00000 - C 4.65628 2.26745 -0.68582 0.02320 0.03219 0.01721 -470.28572 1144.15883 -392.82628 -0.00371 0.00000 0.00000 0.00000 - C 2.51714 3.52880 -0.62787 0.04730 -0.01557 0.00438 -671.85910 -237.61988 -1007.42687 -0.01277 0.00000 0.00000 0.00000 - C 3.99143 3.53292 -0.69257 -0.05064 -0.03521 -0.00306 540.46046 834.49447 -1626.21559 -0.00644 0.00000 0.00000 0.00000 - C 6.68542 2.60397 10.69489 0.01019 -0.00932 -0.03742 195.94905 -34.78250 1620.07273 -0.02371 0.00000 0.00000 0.00000 - C 1.00765 2.60264 10.37736 -0.02914 0.03542 0.01223 224.74542 341.09701 -710.13748 -0.01739 0.00000 0.00000 0.00000 - C 7.39323 3.85253 10.57771 0.02660 -0.05367 -0.01070 110.33772 333.61534 -228.02457 0.01160 0.00000 0.00000 0.00000 - C 0.28370 3.90115 10.33420 0.02207 -0.03931 0.02926 907.65672 382.47318 -1040.00768 -0.02233 0.00000 0.00000 0.00000 -32 -time= 689.000 (fs) Energy= -186.50707 (Hartree) Temperature= 619.692 (Given Temp.= 603.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.07732 -0.17622 -0.49312 0.03382 0.01256 0.01047 -40.06559 1036.66005 -650.35782 -0.01214 0.00000 0.00000 0.00000 - C 0.40001 -0.11891 -0.30523 0.03239 0.01893 -0.01651 -118.64027 -605.17888 1338.93155 0.00062 0.00000 0.00000 0.00000 - C 6.78569 1.12612 -0.31279 -0.00364 -0.07427 -0.02273 87.21891 -1594.63663 333.97900 -0.00289 0.00000 0.00000 0.00000 - C -0.31478 1.10050 -0.32539 0.01505 0.02644 0.01911 -354.45155 415.72920 -545.03139 -0.00194 0.00000 0.00000 0.00000 - C 2.43869 0.13875 10.28094 0.00471 -0.02393 0.03904 -310.11465 324.84523 -187.31494 -0.01093 0.00000 0.00000 0.00000 - C 5.29847 0.20225 10.62467 -0.05814 -0.01392 -0.02674 -527.78121 -259.26942 -178.79354 -0.00541 0.00000 0.00000 0.00000 - C 3.08962 1.35026 10.49294 0.06515 0.00851 -0.02427 -154.91698 313.43174 -35.91730 0.01396 0.00000 0.00000 0.00000 - C 4.55766 1.42743 10.47165 0.00238 -0.00861 0.02492 1297.48978 65.57633 80.27664 -0.02607 0.00000 0.00000 0.00000 - C 6.06777 2.28747 -0.45364 0.00240 0.02618 -0.00773 -794.45413 619.20095 661.56677 0.01716 0.00000 0.00000 0.00000 - C 0.44045 2.34007 -0.28515 -0.02306 -0.00127 -0.01805 -802.48767 -1246.94422 391.57365 -0.00872 0.00000 0.00000 0.00000 - C 6.80339 3.50235 -0.39973 -0.00439 0.04424 0.00417 -317.54091 -277.83015 423.04231 -0.01011 0.00000 0.00000 0.00000 - C -0.27933 3.61729 -0.26951 -0.02001 -0.07831 -0.00614 -787.21816 -74.23796 234.24950 0.00616 0.00000 0.00000 0.00000 - C 2.43382 2.57642 10.44912 -0.01935 0.01315 -0.00773 399.52931 -113.60251 453.46848 0.01455 0.00000 0.00000 0.00000 - C 5.27611 2.67984 10.52435 -0.00659 -0.03561 0.01934 -407.95868 -613.89109 140.02083 0.01361 0.00000 0.00000 0.00000 - C 3.16851 3.78325 10.44514 -0.03354 0.05011 -0.01864 -551.66616 -33.07844 381.54456 -0.01145 0.00000 0.00000 0.00000 - C 4.55599 3.89161 10.51836 0.01911 -0.00689 0.00849 743.54578 353.65475 -9.14173 0.01215 0.00000 0.00000 0.00000 - C 1.86756 -0.15973 -0.51434 -0.06724 -0.02969 0.01331 -659.91725 -675.14354 247.29087 0.01627 0.00000 0.00000 0.00000 - C 4.68200 -0.19792 -0.66745 0.01250 0.04482 0.00821 -389.16192 -356.63691 -731.83902 0.02339 0.00000 0.00000 0.00000 - C 2.53139 1.00873 -0.56021 0.04699 0.07658 -0.01247 163.10810 1517.51030 885.69786 0.00289 0.00000 0.00000 0.00000 - C 3.98765 1.05932 -0.66183 -0.03947 -0.02401 -0.00193 -470.02545 -119.42193 499.20237 -0.01120 0.00000 0.00000 0.00000 - C 6.67716 0.08363 10.56343 0.00045 0.06854 0.00815 512.98544 171.53858 1084.65262 0.04253 0.00000 0.00000 0.00000 - C 1.03685 0.20237 10.37904 -0.02956 -0.03501 -0.00903 634.80771 -423.92434 -1438.31776 0.02413 0.00000 0.00000 0.00000 - C 7.36420 1.31788 10.54455 0.01812 0.04650 0.01917 -270.69906 -187.19695 694.32133 -0.01428 0.00000 0.00000 0.00000 - C 0.27557 1.38350 10.52646 0.01110 0.01307 -0.02590 1529.33584 -22.90137 296.69754 0.00140 0.00000 0.00000 0.00000 - C 1.83334 2.28953 -0.51814 0.00128 -0.00770 0.01011 584.33865 -521.98316 -1167.21533 -0.00245 0.00000 0.00000 0.00000 - C 4.65270 2.27974 -0.68890 0.02353 0.01785 0.01765 -357.64212 1229.31147 -307.57458 -0.00275 0.00000 0.00000 0.00000 - C 2.51260 3.52589 -0.63737 0.04977 -0.01067 0.00395 -453.57676 -291.29524 -949.82827 -0.01201 0.00000 0.00000 0.00000 - C 3.99457 3.53951 -0.70831 -0.05987 -0.04166 -0.00139 313.83015 658.77873 -1574.26664 -0.00228 0.00000 0.00000 0.00000 - C 6.68771 2.60326 10.70893 0.00785 -0.00873 -0.04129 229.47836 -71.15178 1404.24941 -0.02501 0.00000 0.00000 0.00000 - C 1.00863 2.60736 10.37104 -0.02425 0.03037 0.01400 97.74776 471.15169 -632.48355 -0.01542 0.00000 0.00000 0.00000 - C 7.39537 3.85356 10.57508 0.03068 -0.05506 -0.00917 213.75134 102.89062 -262.40811 0.00961 0.00000 0.00000 0.00000 - C 0.29331 3.90323 10.32540 0.01182 -0.04248 0.02972 961.15140 208.04488 -880.27533 -0.02337 0.00000 0.00000 0.00000 -32 -time= 690.000 (fs) Energy= -186.51406 (Hartree) Temperature= 620.905 (Given Temp.= 603.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.07830 -0.16576 -0.49895 0.02980 -0.00150 0.01149 98.56972 1046.42326 -582.11777 -0.00996 0.00000 0.00000 0.00000 - C 0.40018 -0.12395 -0.29305 0.02808 0.02032 -0.02012 17.34110 -504.46225 1218.87969 0.00024 0.00000 0.00000 0.00000 - C 6.78638 1.10780 -0.31050 -0.01402 -0.04446 -0.02474 68.99081 -1832.33438 228.59498 -0.00510 0.00000 0.00000 0.00000 - C -0.31757 1.10556 -0.32985 0.01626 0.01042 0.02237 -279.40736 506.37314 -445.97477 0.00322 0.00000 0.00000 0.00000 - C 2.43590 0.14090 10.28072 0.01303 -0.02448 0.03746 -278.71630 214.96950 -21.67474 -0.00831 0.00000 0.00000 0.00000 - C 5.29105 0.19920 10.62187 -0.03919 -0.01149 -0.02400 -742.42817 -305.40675 -280.07137 -0.00286 0.00000 0.00000 0.00000 - C 3.09077 1.35361 10.49161 0.06846 0.00442 -0.02350 115.25500 335.47783 -132.84199 0.00902 0.00000 0.00000 0.00000 - C 4.57021 1.42771 10.47343 -0.01467 -0.01151 0.02363 1255.63534 28.08572 178.06434 -0.02375 0.00000 0.00000 0.00000 - C 6.06024 2.29448 -0.44760 0.01171 0.01025 -0.00728 -753.21449 700.72736 603.96314 0.01224 0.00000 0.00000 0.00000 - C 0.43181 2.32805 -0.28212 -0.01289 0.01091 -0.02112 -864.08205 -1202.61287 302.86879 -0.01261 0.00000 0.00000 0.00000 - C 6.80016 3.50147 -0.39550 -0.00683 0.04700 0.00253 -322.73165 -87.51542 423.13848 -0.00661 0.00000 0.00000 0.00000 - C -0.28770 3.61340 -0.26751 -0.01356 -0.07866 -0.00470 -837.08276 -388.64544 200.07358 0.00668 0.00000 0.00000 0.00000 - C 2.43687 2.57586 10.45316 -0.02220 0.01669 -0.00963 305.25003 -55.80783 404.14882 0.01741 0.00000 0.00000 0.00000 - C 5.27192 2.67250 10.52648 0.00479 -0.02544 0.02135 -418.48484 -733.84597 212.82150 0.01431 0.00000 0.00000 0.00000 - C 3.16185 3.78497 10.44805 -0.01976 0.05137 -0.01872 -665.67723 171.28539 290.84455 -0.01408 0.00000 0.00000 0.00000 - C 4.56391 3.89472 10.51862 0.00202 -0.01497 0.00732 791.47450 311.70455 25.63540 0.00980 0.00000 0.00000 0.00000 - C 1.85850 -0.16742 -0.51142 -0.05312 -0.01081 0.01317 -906.23534 -768.68562 291.39321 0.00917 0.00000 0.00000 0.00000 - C 4.67876 -0.19953 -0.67414 0.01615 0.05423 0.00917 -323.07134 -160.85464 -669.53209 0.02203 0.00000 0.00000 0.00000 - C 2.53486 1.02640 -0.55221 0.03594 0.04192 -0.01442 347.07584 1767.62357 799.99986 0.00439 0.00000 0.00000 0.00000 - C 3.98154 1.05720 -0.65712 -0.03172 -0.01265 -0.00351 -611.33441 -211.99772 471.54612 -0.01269 0.00000 0.00000 0.00000 - C 6.68211 0.08806 10.57418 -0.00702 0.06041 0.00607 494.45412 442.47180 1074.62671 0.04102 0.00000 0.00000 0.00000 - C 1.04175 0.19688 10.36486 -0.03196 -0.02581 -0.00528 489.83073 -548.97175 -1417.83621 0.02884 0.00000 0.00000 0.00000 - C 7.36233 1.31797 10.55199 0.03030 0.04850 0.01947 -186.50636 8.67948 744.44987 -0.01289 0.00000 0.00000 0.00000 - C 0.29071 1.38381 10.52826 -0.00394 0.01209 -0.02758 1513.64571 30.98256 179.94237 -0.00455 0.00000 0.00000 0.00000 - C 1.83900 2.28421 -0.52894 -0.01218 -0.00024 0.01508 566.32498 -532.48725 -1079.93403 -0.00013 0.00000 0.00000 0.00000 - C 4.65022 2.29227 -0.69113 0.02255 0.00280 0.01780 -248.07997 1252.85673 -223.85751 -0.00179 0.00000 0.00000 0.00000 - C 2.51026 3.52266 -0.64633 0.04845 -0.00549 0.00389 -233.86224 -322.98454 -896.14374 -0.01081 0.00000 0.00000 0.00000 - C 3.99516 3.54414 -0.72349 -0.06455 -0.04403 0.00031 58.76673 463.81290 -1517.44412 0.00174 0.00000 0.00000 0.00000 - C 6.69023 2.60222 10.72074 0.00530 -0.00754 -0.04429 252.19436 -103.70150 1181.18217 -0.02535 0.00000 0.00000 0.00000 - C 1.00858 2.61311 10.36553 -0.01785 0.02344 0.01552 -4.38744 575.52870 -550.66926 -0.01271 0.00000 0.00000 0.00000 - C 7.39867 3.85232 10.57219 0.03127 -0.05133 -0.00762 329.59786 -124.32158 -289.15717 0.00682 0.00000 0.00000 0.00000 - C 0.30302 3.90351 10.31815 0.00122 -0.04432 0.02981 970.89510 27.63301 -724.91882 -0.02273 0.00000 0.00000 0.00000 -32 -time= 691.000 (fs) Energy= -186.51839 (Hartree) Temperature= 608.859 (Given Temp.= 602.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.08046 -0.15577 -0.50407 0.02309 -0.01561 0.01177 215.44176 998.72172 -512.40032 -0.00654 0.00000 0.00000 0.00000 - C 0.40148 -0.12797 -0.28216 0.02132 0.01841 -0.02307 130.44273 -402.06060 1088.88768 -0.00057 0.00000 0.00000 0.00000 - C 6.78648 1.08840 -0.30931 -0.02018 -0.01392 -0.02546 9.45558 -1939.63122 119.24237 -0.00659 0.00000 0.00000 0.00000 - C -0.31960 1.11085 -0.33323 0.01576 -0.00651 0.02499 -202.37224 528.47153 -337.59948 0.00801 0.00000 0.00000 0.00000 - C 2.43375 0.14198 10.28203 0.02014 -0.02296 0.03544 -214.81537 107.21161 130.99833 -0.00548 0.00000 0.00000 0.00000 - C 5.28233 0.19580 10.61821 -0.01886 -0.00851 -0.02078 -871.69150 -339.81697 -366.17731 0.00010 0.00000 0.00000 0.00000 - C 3.09465 1.35701 10.48939 0.06771 0.00099 -0.02249 388.11448 340.03619 -222.76529 0.00391 0.00000 0.00000 0.00000 - C 4.58168 1.42751 10.47609 -0.03042 -0.01433 0.02184 1146.24685 -19.67688 266.75828 -0.02021 0.00000 0.00000 0.00000 - C 6.05348 2.30162 -0.44209 0.01916 -0.00350 -0.00709 -675.79596 714.39297 550.44720 0.00697 0.00000 0.00000 0.00000 - C 0.42299 2.31694 -0.28007 -0.00316 0.02237 -0.02351 -881.93591 -1110.58093 205.24666 -0.01523 0.00000 0.00000 0.00000 - C 6.79679 3.50254 -0.39133 -0.00838 0.04656 0.00097 -337.57849 106.42948 416.55189 -0.00330 0.00000 0.00000 0.00000 - C -0.29628 3.60648 -0.26578 -0.00606 -0.07366 -0.00348 -858.70882 -691.93656 173.06373 0.00616 0.00000 0.00000 0.00000 - C 2.43890 2.57600 10.45665 -0.02336 0.01950 -0.01148 203.15979 14.03159 349.07497 0.01887 0.00000 0.00000 0.00000 - C 5.26810 2.66442 10.52939 0.01556 -0.01420 0.02297 -382.40950 -807.75995 290.86706 0.01409 0.00000 0.00000 0.00000 - C 3.15466 3.78869 10.45008 -0.00669 0.04990 -0.01828 -719.26177 372.65196 203.42701 -0.01571 0.00000 0.00000 0.00000 - C 4.57159 3.89711 10.51916 -0.01420 -0.02330 0.00601 768.19558 238.64903 54.28591 0.00726 0.00000 0.00000 0.00000 - C 1.84764 -0.17524 -0.50809 -0.03714 0.00581 0.01249 -1085.42451 -781.93039 333.19460 0.00227 0.00000 0.00000 0.00000 - C 4.67632 -0.19888 -0.68020 0.01730 0.05849 0.00984 -244.74579 65.27505 -605.75538 0.01871 0.00000 0.00000 0.00000 - C 2.53965 1.04507 -0.54511 0.02391 0.00760 -0.01584 478.92128 1867.18716 709.76849 0.00643 0.00000 0.00000 0.00000 - C 3.97438 1.05465 -0.65273 -0.02161 -0.00102 -0.00510 -715.53948 -254.82359 438.59335 -0.01308 0.00000 0.00000 0.00000 - C 6.68657 0.09476 10.58474 -0.01235 0.04830 0.00385 446.35607 669.68616 1056.49301 0.03723 0.00000 0.00000 0.00000 - C 1.04516 0.19056 10.35103 -0.03274 -0.01580 -0.00156 340.84839 -631.74466 -1382.84469 0.03158 0.00000 0.00000 0.00000 - C 7.36177 1.32002 10.55993 0.04006 0.04856 0.01921 -56.29630 204.87463 793.76243 -0.01015 0.00000 0.00000 0.00000 - C 0.30508 1.38460 10.52887 -0.01700 0.01048 -0.02875 1437.48413 78.71562 61.02715 -0.01029 0.00000 0.00000 0.00000 - C 1.84394 2.27909 -0.53870 -0.02368 0.00884 0.01913 494.46626 -512.28006 -975.85061 0.00194 0.00000 0.00000 0.00000 - C 4.64876 2.30441 -0.69256 0.02058 -0.01173 0.01771 -146.81927 1214.36789 -142.80375 -0.00072 0.00000 0.00000 0.00000 - C 2.50998 3.51934 -0.65478 0.04368 -0.00038 0.00419 -28.22810 -332.39578 -844.72779 -0.00961 0.00000 0.00000 0.00000 - C 3.99310 3.54681 -0.73804 -0.06448 -0.04177 0.00219 -205.12366 266.95015 -1455.82640 0.00516 0.00000 0.00000 0.00000 - C 6.69287 2.60092 10.73029 0.00294 -0.00569 -0.04641 263.67046 -130.12953 954.74808 -0.02475 0.00000 0.00000 0.00000 - C 1.00782 2.61959 10.36087 -0.01030 0.01483 0.01677 -76.52169 647.60314 -465.87290 -0.00934 0.00000 0.00000 0.00000 - C 7.40310 3.84904 10.56911 0.02862 -0.04324 -0.00599 443.22933 -327.40330 -308.53569 0.00334 0.00000 0.00000 0.00000 - C 0.31239 3.90198 10.31240 -0.00923 -0.04450 0.02958 937.23565 -153.08544 -575.27860 -0.02046 0.00000 0.00000 0.00000 -32 -time= 692.000 (fs) Energy= -186.51963 (Hartree) Temperature= 578.802 (Given Temp.= 602.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.08346 -0.14681 -0.50851 0.01405 -0.02933 0.01137 300.43914 895.78604 -444.28268 -0.00210 0.00000 0.00000 0.00000 - C 0.40360 -0.13109 -0.27264 0.01273 0.01394 -0.02527 211.65504 -311.48815 952.15614 -0.00165 0.00000 0.00000 0.00000 - C 6.78575 1.06921 -0.30920 -0.02160 0.01592 -0.02488 -72.71113 -1918.97147 11.38237 -0.00721 0.00000 0.00000 0.00000 - C -0.32090 1.11566 -0.33546 0.01356 -0.02310 0.02692 -130.44435 481.10397 -222.85029 0.01195 0.00000 0.00000 0.00000 - C 2.43251 0.14207 10.28472 0.02531 -0.01946 0.03302 -124.66856 9.90064 269.46841 -0.00251 0.00000 0.00000 0.00000 - C 5.27319 0.19219 10.61385 0.00114 -0.00527 -0.01719 -913.46900 -360.81016 -435.79981 0.00321 0.00000 0.00000 0.00000 - C 3.10112 1.36032 10.48634 0.06316 -0.00131 -0.02128 647.05944 330.52839 -305.01752 -0.00113 0.00000 0.00000 0.00000 - C 4.59145 1.42674 10.47954 -0.04400 -0.01683 0.01969 977.40694 -76.96243 344.68637 -0.01575 0.00000 0.00000 0.00000 - C 6.04777 2.30834 -0.43709 0.02442 -0.01436 -0.00721 -571.28775 671.83475 499.88201 0.00164 0.00000 0.00000 0.00000 - C 0.41439 2.30718 -0.27905 0.00572 0.03248 -0.02514 -859.69569 -975.78331 101.84724 -0.01655 0.00000 0.00000 0.00000 - C 6.79320 3.50544 -0.38729 -0.00903 0.04309 -0.00046 -358.12184 290.88810 403.97353 -0.00052 0.00000 0.00000 0.00000 - C -0.30478 3.59685 -0.26426 0.00181 -0.06430 -0.00246 -849.13959 -962.93554 152.13118 0.00475 0.00000 0.00000 0.00000 - C 2.43991 2.57692 10.45954 -0.02260 0.02138 -0.01316 100.43676 92.49635 288.71020 0.01882 0.00000 0.00000 0.00000 - C 5.26506 2.65609 10.53311 0.02486 -0.00286 0.02408 -304.15836 -833.19596 372.41780 0.01302 0.00000 0.00000 0.00000 - C 3.14748 3.79429 10.45130 0.00495 0.04559 -0.01739 -717.79703 560.06306 121.29199 -0.01616 0.00000 0.00000 0.00000 - C 4.57839 3.89846 10.51993 -0.02828 -0.03112 0.00470 680.13149 134.74519 76.53228 0.00465 0.00000 0.00000 0.00000 - C 1.83572 -0.18251 -0.50438 -0.02039 0.01871 0.01128 -1192.77201 -727.29800 370.61878 -0.00380 0.00000 0.00000 0.00000 - C 4.67467 -0.19588 -0.68562 0.01576 0.05744 0.01016 -164.92763 299.71779 -541.77913 0.01377 0.00000 0.00000 0.00000 - C 2.54522 1.06331 -0.53894 0.01166 -0.02336 -0.01664 556.78969 1823.77723 617.42933 0.00888 0.00000 0.00000 0.00000 - C 3.96664 1.05217 -0.64873 -0.00982 0.00980 -0.00658 -774.66498 -248.81122 400.55653 -0.01233 0.00000 0.00000 0.00000 - C 6.69035 0.10314 10.59504 -0.01525 0.03383 0.00139 378.56170 838.78375 1030.13729 0.03159 0.00000 0.00000 0.00000 - C 1.04711 0.18385 10.33769 -0.03178 -0.00572 0.00210 194.63068 -670.67456 -1334.16653 0.03214 0.00000 0.00000 0.00000 - C 7.36285 1.32395 10.56833 0.04703 0.04646 0.01838 108.26686 393.49668 840.09890 -0.00641 0.00000 0.00000 0.00000 - C 0.31820 1.38578 10.52829 -0.02779 0.00846 -0.02940 1311.48078 118.07002 -57.85240 -0.01550 0.00000 0.00000 0.00000 - C 1.84773 2.27453 -0.54729 -0.03282 0.01861 0.02215 378.87560 -456.08165 -859.49087 0.00358 0.00000 0.00000 0.00000 - C 4.64818 2.31560 -0.69322 0.01784 -0.02466 0.01735 -57.59207 1118.55794 -65.31479 0.00046 0.00000 0.00000 0.00000 - C 2.51148 3.51613 -0.66272 0.03596 0.00440 0.00487 149.90991 -320.74463 -794.14824 -0.00858 0.00000 0.00000 0.00000 - C 3.98852 3.54768 -0.75193 -0.05976 -0.03530 0.00432 -458.25308 87.07085 -1389.02874 0.00771 0.00000 0.00000 0.00000 - C 6.69552 2.59944 10.73758 0.00096 -0.00316 -0.04760 265.10243 -148.02948 728.77456 -0.02324 0.00000 0.00000 0.00000 - C 1.00667 2.62641 10.35708 -0.00218 0.00489 0.01776 -115.22170 681.94042 -379.36962 -0.00542 0.00000 0.00000 0.00000 - C 7.40852 3.84414 10.56590 0.02342 -0.03212 -0.00417 541.60565 -489.63037 -320.48971 -0.00060 0.00000 0.00000 0.00000 - C 0.32102 3.89871 10.30807 -0.01911 -0.04267 0.02898 862.57266 -327.34426 -432.50459 -0.01675 0.00000 0.00000 0.00000 -32 -time= 693.000 (fs) Energy= -186.51825 (Hartree) Temperature= 532.777 (Given Temp.= 602.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.08692 -0.13940 -0.51232 0.00337 -0.04196 0.01034 345.52835 741.56785 -380.63842 0.00298 0.00000 0.00000 0.00000 - C 0.40615 -0.13351 -0.26451 0.00302 0.00799 -0.02675 254.90248 -242.69337 812.20219 -0.00280 0.00000 0.00000 0.00000 - C 6.78418 1.05142 -0.31010 -0.01872 0.04383 -0.02323 -157.36643 -1778.75355 -89.86898 -0.00704 0.00000 0.00000 0.00000 - C -0.32161 1.11934 -0.33651 0.01006 -0.03810 0.02823 -70.33533 368.49152 -104.91605 0.01475 0.00000 0.00000 0.00000 - C 2.43233 0.14138 10.28865 0.02808 -0.01419 0.03017 -17.15852 -69.38739 392.68891 0.00052 0.00000 0.00000 0.00000 - C 5.26447 0.18851 10.60897 0.01931 -0.00220 -0.01349 -872.80563 -367.94993 -488.23470 0.00619 0.00000 0.00000 0.00000 - C 3.10990 1.36344 10.48254 0.05529 -0.00236 -0.01977 877.52381 312.18518 -379.18549 -0.00584 0.00000 0.00000 0.00000 - C 4.59906 1.42532 10.48365 -0.05441 -0.01857 0.01738 760.53604 -142.14604 410.91242 -0.01066 0.00000 0.00000 0.00000 - C 6.04327 2.31421 -0.43258 0.02758 -0.02217 -0.00761 -449.76417 587.10118 450.97063 -0.00348 0.00000 0.00000 0.00000 - C 0.40637 2.29913 -0.27909 0.01335 0.04049 -0.02604 -802.56762 -805.65737 -4.00088 -0.01662 0.00000 0.00000 0.00000 - C 6.78940 3.50998 -0.38343 -0.00883 0.03687 -0.00168 -380.59284 454.05013 386.19473 0.00157 0.00000 0.00000 0.00000 - C -0.31286 3.58500 -0.26289 0.00932 -0.05178 -0.00166 -808.29169 -1185.57500 136.18153 0.00272 0.00000 0.00000 0.00000 - C 2.43995 2.57868 10.46178 -0.01998 0.02218 -0.01472 4.88756 175.47424 224.02613 0.01726 0.00000 0.00000 0.00000 - C 5.26314 2.64797 10.53767 0.03200 0.00764 0.02460 -191.37875 -811.90298 455.37191 0.01124 0.00000 0.00000 0.00000 - C 3.14079 3.80152 10.45176 0.01476 0.03851 -0.01610 -669.40953 722.73808 46.07926 -0.01531 0.00000 0.00000 0.00000 - C 4.58378 3.89849 10.52085 -0.03923 -0.03756 0.00352 538.69055 3.28858 92.60473 0.00207 0.00000 0.00000 0.00000 - C 1.82343 -0.18874 -0.50037 -0.00356 0.02768 0.00953 -1228.34844 -622.76403 401.75081 -0.00868 0.00000 0.00000 0.00000 - C 4.67372 -0.19067 -0.69041 0.01199 0.05168 0.01007 -94.51631 520.67977 -479.20302 0.00769 0.00000 0.00000 0.00000 - C 2.55104 1.07988 -0.53368 -0.00058 -0.04907 -0.01686 582.08172 1657.14713 525.65904 0.01142 0.00000 0.00000 0.00000 - C 3.95880 1.05017 -0.64515 0.00290 0.01902 -0.00795 -783.90457 -199.28513 358.14198 -0.01050 0.00000 0.00000 0.00000 - C 6.69337 0.11257 10.60499 -0.01579 0.01878 -0.00134 301.82546 942.77707 995.16663 0.02464 0.00000 0.00000 0.00000 - C 1.04769 0.17718 10.32496 -0.02921 0.00370 0.00561 58.15226 -667.39928 -1272.96210 0.03054 0.00000 0.00000 0.00000 - C 7.36580 1.32962 10.57714 0.05107 0.04209 0.01703 294.62089 566.26405 881.47575 -0.00210 0.00000 0.00000 0.00000 - C 0.32967 1.38726 10.52655 -0.03621 0.00605 -0.02952 1147.10243 147.67308 -174.68357 -0.01989 0.00000 0.00000 0.00000 - C 1.85004 2.27090 -0.55465 -0.03927 0.02789 0.02416 230.93283 -362.68616 -735.77657 0.00461 0.00000 0.00000 0.00000 - C 4.64835 2.32534 -0.69314 0.01453 -0.03524 0.01673 16.98312 974.45478 7.62208 0.00173 0.00000 0.00000 0.00000 - C 2.51438 3.51323 -0.67015 0.02581 0.00865 0.00585 289.73019 -290.26382 -743.05462 -0.00766 0.00000 0.00000 0.00000 - C 3.98170 3.54709 -0.76510 -0.05088 -0.02580 0.00668 -682.37036 -59.42253 -1316.66802 0.00932 0.00000 0.00000 0.00000 - C 6.69811 2.59789 10.74265 -0.00048 -0.00006 -0.04785 258.54260 -155.01514 507.14668 -0.02091 0.00000 0.00000 0.00000 - C 1.00547 2.63315 10.35416 0.00613 -0.00592 0.01846 -119.50369 674.85757 -292.36714 -0.00111 0.00000 0.00000 0.00000 - C 7.41467 3.83814 10.56266 0.01643 -0.01942 -0.00221 615.16206 -600.48358 -324.70676 -0.00468 0.00000 0.00000 0.00000 - C 0.32853 3.89383 10.30510 -0.02790 -0.03862 0.02810 751.11151 -487.36494 -297.92907 -0.01196 0.00000 0.00000 0.00000 -32 -time= 694.000 (fs) Energy= -186.51538 (Hartree) Temperature= 477.693 (Given Temp.= 601.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09037 -0.13397 -0.51556 -0.00793 -0.05235 0.00895 345.79615 542.69238 -323.92364 0.00823 0.00000 0.00000 0.00000 - C 0.40872 -0.13552 -0.25779 -0.00699 0.00146 -0.02748 257.27515 -200.91728 672.30082 -0.00382 0.00000 0.00000 0.00000 - C 6.78191 1.03610 -0.31190 -0.01275 0.06839 -0.02078 -227.14764 -1532.10587 -180.52013 -0.00637 0.00000 0.00000 0.00000 - C -0.32187 1.12134 -0.33637 0.00601 -0.05026 0.02890 -26.80770 199.73160 13.63913 0.01626 0.00000 0.00000 0.00000 - C 2.43331 0.14014 10.29365 0.02827 -0.00739 0.02685 97.35614 -124.21538 499.82676 0.00347 0.00000 0.00000 0.00000 - C 5.25686 0.18489 10.60373 0.03443 0.00018 -0.00981 -760.67223 -362.61211 -523.94799 0.00874 0.00000 0.00000 0.00000 - C 3.12058 1.36634 10.47810 0.04452 -0.00219 -0.01800 1067.67487 290.51562 -444.61773 -0.00997 0.00000 0.00000 0.00000 - C 4.60416 1.42320 10.48830 -0.06084 -0.01924 0.01506 510.46698 -211.92473 465.48581 -0.00525 0.00000 0.00000 0.00000 - C 6.04007 2.31896 -0.42856 0.02897 -0.02710 -0.00822 -320.49050 474.44336 402.69310 -0.00812 0.00000 0.00000 0.00000 - C 0.39920 2.29302 -0.28018 0.01947 0.04550 -0.02630 -717.33926 -610.27752 -109.36940 -0.01561 0.00000 0.00000 0.00000 - C 6.78538 3.51584 -0.37979 -0.00772 0.02832 -0.00265 -401.63480 585.92825 364.43537 0.00300 0.00000 0.00000 0.00000 - C -0.32025 3.57150 -0.26165 0.01571 -0.03726 -0.00116 -739.16304 -1349.55860 124.19509 0.00044 0.00000 0.00000 0.00000 - C 2.43919 2.58126 10.46333 -0.01566 0.02194 -0.01606 -76.30838 258.60066 155.70652 0.01437 0.00000 0.00000 0.00000 - C 5.26260 2.64048 10.54304 0.03646 0.01625 0.02451 -54.19549 -749.47730 537.51098 0.00889 0.00000 0.00000 0.00000 - C 3.13495 3.81003 10.45155 0.02268 0.02898 -0.01445 -583.59927 850.87218 -20.92490 -0.01320 0.00000 0.00000 0.00000 - C 4.58737 3.89700 10.52189 -0.04642 -0.04179 0.00256 358.75031 -149.13206 103.34624 -0.00041 0.00000 0.00000 0.00000 - C 1.81148 -0.19360 -0.49612 0.01272 0.03314 0.00729 -1195.14949 -486.40286 424.85264 -0.01225 0.00000 0.00000 0.00000 - C 4.67330 -0.18357 -0.69461 0.00672 0.04233 0.00962 -42.24431 710.04463 -419.75224 0.00113 0.00000 0.00000 0.00000 - C 2.55661 1.09382 -0.52931 -0.01285 -0.06835 -0.01666 557.16727 1393.95993 436.94832 0.01362 0.00000 0.00000 0.00000 - C 3.95138 1.04903 -0.64203 0.01554 0.02629 -0.00912 -741.77534 -114.44324 312.08498 -0.00772 0.00000 0.00000 0.00000 - C 6.69563 0.12239 10.61451 -0.01432 0.00475 -0.00424 226.10266 982.37019 951.18167 0.01693 0.00000 0.00000 0.00000 - C 1.04706 0.17091 10.31296 -0.02521 0.01181 0.00899 -62.51844 -626.53740 -1200.84202 0.02695 0.00000 0.00000 0.00000 - C 7.37070 1.33677 10.58631 0.05219 0.03552 0.01522 490.26323 714.95218 916.39351 0.00230 0.00000 0.00000 0.00000 - C 0.33923 1.38892 10.52367 -0.04227 0.00348 -0.02915 955.82982 166.48915 -287.57201 -0.02324 0.00000 0.00000 0.00000 - C 1.85067 2.26854 -0.56075 -0.04279 0.03531 0.02535 62.77976 -235.54866 -609.27509 0.00490 0.00000 0.00000 0.00000 - C 4.64910 2.33328 -0.69239 0.01074 -0.04281 0.01587 75.24288 793.81643 75.21312 0.00291 0.00000 0.00000 0.00000 - C 2.51821 3.51079 -0.67705 0.01388 0.01224 0.00714 383.16208 -243.95876 -690.50461 -0.00659 0.00000 0.00000 0.00000 - C 3.97308 3.54547 -0.77749 -0.03855 -0.01485 0.00921 -862.20604 -161.71813 -1238.50264 0.00999 0.00000 0.00000 0.00000 - C 6.70057 2.59640 10.74559 -0.00131 0.00356 -0.04724 246.58251 -149.25777 293.53123 -0.01787 0.00000 0.00000 0.00000 - C 1.00457 2.63940 10.35209 0.01405 -0.01697 0.01887 -90.02853 624.69754 -206.16291 0.00338 0.00000 0.00000 0.00000 - C 7.42125 3.83158 10.55945 0.00842 -0.00653 -0.00010 657.92545 -655.95706 -321.02320 -0.00853 0.00000 0.00000 0.00000 - C 0.33462 3.88758 10.30337 -0.03516 -0.03232 0.02694 608.90519 -625.06939 -172.40678 -0.00655 0.00000 0.00000 0.00000 -32 -time= 695.000 (fs) Energy= -186.51247 (Hartree) Temperature= 422.968 (Given Temp.= 601.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09338 -0.13087 -0.51831 -0.01858 -0.05903 0.00749 300.63171 309.92584 -275.41568 0.01310 0.00000 0.00000 0.00000 - C 0.41091 -0.13740 -0.25243 -0.01645 -0.00491 -0.02757 219.23744 -187.44125 535.55339 -0.00457 0.00000 0.00000 0.00000 - C 6.77920 1.02413 -0.31448 -0.00541 0.08792 -0.01802 -270.32031 -1197.07050 -258.01223 -0.00554 0.00000 0.00000 0.00000 - C -0.32189 1.12122 -0.33507 0.00214 -0.05848 0.02899 -1.42917 -11.67996 130.37564 0.01653 0.00000 0.00000 0.00000 - C 2.43539 0.13864 10.29955 0.02592 0.00059 0.02311 208.39690 -149.52305 589.99673 0.00613 0.00000 0.00000 0.00000 - C 5.25094 0.18141 10.59829 0.04577 0.00144 -0.00630 -592.41141 -348.27986 -544.05608 0.01061 0.00000 0.00000 0.00000 - C 3.13266 1.36905 10.47309 0.03143 -0.00111 -0.01598 1208.15925 270.71520 -500.93865 -0.01330 0.00000 0.00000 0.00000 - C 4.60660 1.42038 10.49340 -0.06269 -0.01855 0.01284 244.45496 -282.03058 509.10479 0.00019 0.00000 0.00000 0.00000 - C 6.03816 2.32242 -0.42501 0.02887 -0.02962 -0.00901 -190.93393 346.66314 354.23692 -0.01203 0.00000 0.00000 0.00000 - C 0.39308 2.28899 -0.28230 0.02378 0.04685 -0.02600 -611.40765 -402.78220 -211.95663 -0.01381 0.00000 0.00000 0.00000 - C 6.78120 3.52263 -0.37639 -0.00581 0.01798 -0.00334 -417.86791 678.77163 339.98790 0.00395 0.00000 0.00000 0.00000 - C -0.32673 3.55700 -0.26050 0.02044 -0.02167 -0.00087 -647.66356 -1449.99156 114.84456 -0.00171 0.00000 0.00000 0.00000 - C 2.43782 2.58464 10.46418 -0.01000 0.02075 -0.01722 -136.97609 337.88612 84.69264 0.01044 0.00000 0.00000 0.00000 - C 5.26356 2.63392 10.54921 0.03785 0.02234 0.02374 95.75239 -655.37629 616.73778 0.00609 0.00000 0.00000 0.00000 - C 3.13026 3.81939 10.45076 0.02873 0.01755 -0.01250 -469.64748 936.46443 -78.73754 -0.00996 0.00000 0.00000 0.00000 - C 4.58894 3.89387 10.52299 -0.04951 -0.04321 0.00183 156.95909 -313.07025 109.85103 -0.00270 0.00000 0.00000 0.00000 - C 1.80050 -0.19694 -0.49173 0.02780 0.03591 0.00474 -1098.60747 -333.67531 438.46608 -0.01460 0.00000 0.00000 0.00000 - C 4.67317 -0.17502 -0.69826 0.00085 0.03064 0.00890 -13.41200 855.08087 -364.94168 -0.00523 0.00000 0.00000 0.00000 - C 2.56145 1.10446 -0.52578 -0.02497 -0.08075 -0.01619 484.09351 1064.26384 352.95462 0.01502 0.00000 0.00000 0.00000 - C 3.94487 1.04899 -0.63939 0.02710 0.03152 -0.01006 -650.86253 -3.49531 263.37881 -0.00420 0.00000 0.00000 0.00000 - C 6.69723 0.13204 10.62349 -0.01120 -0.00714 -0.00717 159.51886 964.70378 898.25950 0.00902 0.00000 0.00000 0.00000 - C 1.04544 0.16536 10.30176 -0.02021 0.01809 0.01220 -162.44107 -555.06988 -1119.23352 0.02173 0.00000 0.00000 0.00000 - C 7.37754 1.34509 10.59575 0.05040 0.02708 0.01299 683.55479 832.18672 943.71452 0.00637 0.00000 0.00000 0.00000 - C 0.34671 1.39066 10.51972 -0.04601 0.00084 -0.02827 748.44485 174.33190 -395.02925 -0.02536 0.00000 0.00000 0.00000 - C 1.84954 2.26771 -0.56558 -0.04325 0.03979 0.02583 -113.17793 -83.44746 -483.53436 0.00445 0.00000 0.00000 0.00000 - C 4.65026 2.33918 -0.69102 0.00659 -0.04718 0.01475 115.98986 590.28781 136.77406 0.00388 0.00000 0.00000 0.00000 - C 2.52246 3.50894 -0.68341 0.00090 0.01511 0.00863 425.08440 -185.14022 -635.56425 -0.00507 0.00000 0.00000 0.00000 - C 3.96321 3.54331 -0.78903 -0.02380 -0.00411 0.01180 -986.20035 -215.87536 -1154.59273 0.00981 0.00000 0.00000 0.00000 - C 6.70289 2.59510 10.74650 -0.00149 0.00741 -0.04577 232.00431 -129.19830 90.87734 -0.01424 0.00000 0.00000 0.00000 - C 1.00427 2.64472 10.35088 0.02112 -0.02753 0.01894 -29.63883 532.37391 -121.83397 0.00780 0.00000 0.00000 0.00000 - C 7.42792 3.82500 10.55635 0.00009 0.00558 0.00203 667.34665 -657.78621 -309.34310 -0.01182 0.00000 0.00000 0.00000 - C 0.33905 3.88025 10.30281 -0.04038 -0.02408 0.02552 443.36873 -732.72164 -56.61664 -0.00099 0.00000 0.00000 0.00000 -32 -time= 696.000 (fs) Energy= -186.51085 (Hartree) Temperature= 377.866 (Given Temp.= 601.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09552 -0.13028 -0.52066 -0.02734 -0.06062 0.00632 214.39425 59.12019 -235.11524 0.01708 0.00000 0.00000 0.00000 - C 0.41236 -0.13940 -0.24839 -0.02452 -0.01067 -0.02713 144.56472 -200.66019 404.36376 -0.00499 0.00000 0.00000 0.00000 - C 6.77638 1.01616 -0.31770 0.00154 0.10081 -0.01532 -282.56399 -797.07869 -321.90378 -0.00494 0.00000 0.00000 0.00000 - C -0.32182 1.11873 -0.33263 -0.00093 -0.06205 0.02848 7.29765 -248.71245 243.39453 0.01574 0.00000 0.00000 0.00000 - C 2.43845 0.13723 10.30617 0.02140 0.00927 0.01897 306.12963 -141.77179 662.61213 0.00831 0.00000 0.00000 0.00000 - C 5.24708 0.17811 10.59279 0.05283 0.00138 -0.00306 -385.31001 -329.92944 -550.09901 0.01161 0.00000 0.00000 0.00000 - C 3.14558 1.37162 10.46761 0.01659 0.00056 -0.01372 1292.37925 256.49442 -547.81663 -0.01565 0.00000 0.00000 0.00000 - C 4.60642 1.41691 10.49883 -0.05956 -0.01648 0.01082 -18.85427 -347.22577 542.94415 0.00545 0.00000 0.00000 0.00000 - C 6.03749 2.32456 -0.42197 0.02767 -0.03011 -0.00988 -66.84023 213.94944 304.91339 -0.01498 0.00000 0.00000 0.00000 - C 0.38815 2.28701 -0.28540 0.02624 0.04417 -0.02522 -492.90032 -198.10225 -309.93283 -0.01147 0.00000 0.00000 0.00000 - C 6.77694 3.52991 -0.37325 -0.00318 0.00644 -0.00376 -426.46439 727.37803 314.21032 0.00467 0.00000 0.00000 0.00000 - C -0.33214 3.54214 -0.25943 0.02316 -0.00578 -0.00089 -541.41326 -1485.87394 107.17238 -0.00340 0.00000 0.00000 0.00000 - C 2.43609 2.58874 10.46430 -0.00341 0.01874 -0.01814 -172.65548 409.98508 11.72242 0.00585 0.00000 0.00000 0.00000 - C 5.26602 2.62851 10.55612 0.03610 0.02549 0.02232 245.99262 -541.13451 690.94842 0.00300 0.00000 0.00000 0.00000 - C 3.12690 3.82913 10.44949 0.03293 0.00491 -0.01038 -336.12503 974.09755 -126.67310 -0.00583 0.00000 0.00000 0.00000 - C 4.58844 3.88910 10.52412 -0.04839 -0.04151 0.00137 -49.69663 -477.27554 113.33327 -0.00474 0.00000 0.00000 0.00000 - C 1.79103 -0.19870 -0.48731 0.04093 0.03672 0.00203 -946.27930 -175.89665 441.94836 -0.01591 0.00000 0.00000 0.00000 - C 4.67307 -0.16553 -0.70141 -0.00477 0.01786 0.00797 -9.46384 948.76893 -315.71440 -0.01076 0.00000 0.00000 0.00000 - C 2.56510 1.11145 -0.52304 -0.03645 -0.08636 -0.01560 365.31248 698.14295 274.55009 0.01525 0.00000 0.00000 0.00000 - C 3.93970 1.05024 -0.63726 0.03640 0.03472 -0.01074 -517.46271 124.60588 213.04796 -0.00020 0.00000 0.00000 0.00000 - C 6.69831 0.14105 10.63186 -0.00687 -0.01631 -0.01001 108.31948 901.06026 836.86261 0.00140 0.00000 0.00000 0.00000 - C 1.04305 0.16075 10.29147 -0.01470 0.02227 0.01525 -238.67171 -461.67914 -1029.50797 0.01534 0.00000 0.00000 0.00000 - C 7.38617 1.35421 10.60537 0.04587 0.01725 0.01042 863.63571 912.23536 962.54268 0.00973 0.00000 0.00000 0.00000 - C 0.35206 1.39238 10.51477 -0.04738 -0.00176 -0.02698 534.75141 171.48860 -495.64236 -0.02611 0.00000 0.00000 0.00000 - C 1.84669 2.26852 -0.56919 -0.04081 0.04067 0.02581 -284.72053 81.08903 -361.27247 0.00338 0.00000 0.00000 0.00000 - C 4.65165 2.34296 -0.68910 0.00221 -0.04826 0.01338 138.59293 377.51870 191.76256 0.00456 0.00000 0.00000 0.00000 - C 2.52659 3.50776 -0.68919 -0.01232 0.01727 0.01027 413.47203 -117.14451 -577.68239 -0.00288 0.00000 0.00000 0.00000 - C 3.95274 3.54107 -0.79968 -0.00765 0.00521 0.01437 -1047.41490 -224.80686 -1065.22012 0.00885 0.00000 0.00000 0.00000 - C 6.70507 2.59416 10.74551 -0.00101 0.01121 -0.04358 217.61033 -94.46412 -98.23399 -0.01019 0.00000 0.00000 0.00000 - C 1.00485 2.64874 10.35047 0.02674 -0.03672 0.01868 57.19388 401.48185 -40.54981 0.01191 0.00000 0.00000 0.00000 - C 7.43436 3.81889 10.55345 -0.00817 0.01619 0.00412 643.71693 -611.50137 -290.01071 -0.01426 0.00000 0.00000 0.00000 - C 0.34169 3.87221 10.30330 -0.04320 -0.01450 0.02391 263.47328 -804.15905 49.04578 0.00419 0.00000 0.00000 0.00000 -32 -time= 697.000 (fs) Energy= -186.51142 (Hartree) Temperature= 348.993 (Given Temp.= 600.667) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09648 -0.13217 -0.52268 -0.03328 -0.05619 0.00571 96.02441 -189.27621 -201.49018 0.01977 0.00000 0.00000 0.00000 - C 0.41276 -0.14178 -0.24559 -0.03049 -0.01557 -0.02626 39.99477 -237.24257 280.40309 -0.00514 0.00000 0.00000 0.00000 - C 6.77371 1.01256 -0.32143 0.00673 0.10589 -0.01305 -266.73000 -360.32673 -373.26610 -0.00486 0.00000 0.00000 0.00000 - C -0.32178 1.11381 -0.32912 -0.00285 -0.06077 0.02742 3.28434 -492.47403 350.90236 0.01415 0.00000 0.00000 0.00000 - C 2.44228 0.13623 10.31335 0.01535 0.01801 0.01456 382.73314 -99.27924 717.27841 0.00980 0.00000 0.00000 0.00000 - C 5.24551 0.17498 10.58735 0.05559 0.00008 -0.00013 -157.54257 -313.12706 -543.91722 0.01165 0.00000 0.00000 0.00000 - C 3.15874 1.37412 10.46176 0.00053 0.00243 -0.01127 1316.05295 250.08022 -585.01918 -0.01688 0.00000 0.00000 0.00000 - C 4.60381 1.41288 10.50451 -0.05142 -0.01317 0.00908 -260.30169 -402.44214 568.52054 0.01034 0.00000 0.00000 0.00000 - C 6.03797 2.32541 -0.41942 0.02560 -0.02898 -0.01081 47.90478 84.32065 254.42290 -0.01681 0.00000 0.00000 0.00000 - C 0.38446 2.28689 -0.28942 0.02691 0.03748 -0.02397 -369.54237 -11.87045 -401.94022 -0.00886 0.00000 0.00000 0.00000 - C 6.77269 3.53719 -0.37036 0.00007 -0.00569 -0.00394 -424.93028 728.91771 288.25664 0.00541 0.00000 0.00000 0.00000 - C -0.33643 3.52755 -0.25843 0.02388 0.00981 -0.00112 -428.94704 -1459.04916 99.89514 -0.00446 0.00000 0.00000 0.00000 - C 2.43429 2.59346 10.46367 0.00363 0.01606 -0.01880 -180.65299 472.26081 -62.41779 0.00103 0.00000 0.00000 0.00000 - C 5.26986 2.62432 10.56370 0.03141 0.02570 0.02035 384.40420 -419.20052 758.25490 -0.00024 0.00000 0.00000 0.00000 - C 3.12499 3.83874 10.44785 0.03529 -0.00801 -0.00819 -190.89623 961.04834 -164.57631 -0.00114 0.00000 0.00000 0.00000 - C 4.58599 3.88280 10.52527 -0.04335 -0.03680 0.00112 -244.68224 -629.82105 115.04314 -0.00646 0.00000 0.00000 0.00000 - C 1.78355 -0.19891 -0.48296 0.05132 0.03618 -0.00058 -747.87396 -20.69859 435.22751 -0.01637 0.00000 0.00000 0.00000 - C 4.67279 -0.15564 -0.70414 -0.00957 0.00492 0.00696 -28.54491 989.21865 -272.64616 -0.01496 0.00000 0.00000 0.00000 - C 2.56715 1.11468 -0.52102 -0.04640 -0.08587 -0.01512 204.78904 323.49091 201.82003 0.01415 0.00000 0.00000 0.00000 - C 3.93618 1.05285 -0.63564 0.04245 0.03602 -0.01107 -351.98840 261.48983 162.16156 0.00393 0.00000 0.00000 0.00000 - C 6.69908 0.14909 10.63954 -0.00172 -0.02267 -0.01261 76.72564 804.23417 767.81098 -0.00558 0.00000 0.00000 0.00000 - C 1.04015 0.15719 10.28214 -0.00912 0.02421 0.01812 -290.31185 -355.54299 -932.66477 0.00830 0.00000 0.00000 0.00000 - C 7.39638 1.36373 10.61509 0.03886 0.00682 0.00757 1020.84967 951.45107 972.26953 0.01215 0.00000 0.00000 0.00000 - C 0.35530 1.39396 10.50888 -0.04646 -0.00426 -0.02526 324.07886 158.51521 -588.50896 -0.02543 0.00000 0.00000 0.00000 - C 1.84228 2.27096 -0.57163 -0.03591 0.03803 0.02537 -440.93819 243.66247 -244.12364 0.00194 0.00000 0.00000 0.00000 - C 4.65308 2.34464 -0.68671 -0.00211 -0.04633 0.01178 142.87599 168.56252 239.64684 0.00493 0.00000 0.00000 0.00000 - C 2.53009 3.50733 -0.69435 -0.02477 0.01872 0.01191 349.41006 -42.97469 -516.38715 -0.00000 0.00000 0.00000 0.00000 - C 3.94231 3.53911 -0.80939 0.00864 0.01237 0.01686 -1043.02330 -195.99881 -970.75578 0.00718 0.00000 0.00000 0.00000 - C 6.70713 2.59370 10.74279 0.00005 0.01463 -0.04071 206.13171 -45.71291 -272.04770 -0.00595 0.00000 0.00000 0.00000 - C 1.00649 2.65113 10.35084 0.03041 -0.04365 0.01802 163.95078 238.64598 36.73322 0.01546 0.00000 0.00000 0.00000 - C 7.44024 3.81364 10.55082 -0.01597 0.02499 0.00606 588.70695 -525.00049 -263.45892 -0.01563 0.00000 0.00000 0.00000 - C 0.34248 3.86385 10.30474 -0.04328 -0.00443 0.02211 78.98872 -835.86092 144.57330 0.00857 0.00000 0.00000 0.00000 -32 -time= 698.000 (fs) Energy= -186.51435 (Hartree) Temperature= 338.665 (Given Temp.= 600.333) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09606 -0.13629 -0.52440 -0.03600 -0.04581 0.00576 -42.44124 -411.96165 -171.91499 0.02096 0.00000 0.00000 0.00000 - C 0.41191 -0.14471 -0.24394 -0.03381 -0.01949 -0.02517 -85.33507 -293.10041 164.67530 -0.00513 0.00000 0.00000 0.00000 - C 6.77140 1.01338 -0.32558 0.00952 0.10274 -0.01131 -230.91254 81.93746 -414.59210 -0.00539 0.00000 0.00000 0.00000 - C -0.32187 1.10657 -0.32461 -0.00369 -0.05492 0.02575 -8.40449 -724.22298 451.40272 0.01206 0.00000 0.00000 0.00000 - C 2.44661 0.13600 10.32089 0.00843 0.02602 0.01002 433.11416 -22.84762 753.89059 0.01043 0.00000 0.00000 0.00000 - C 5.24624 0.17195 10.58208 0.05430 -0.00203 0.00246 73.64195 -302.90677 -527.32012 0.01075 0.00000 0.00000 0.00000 - C 3.17151 1.37664 10.45564 -0.01609 0.00415 -0.00874 1276.67332 252.07449 -612.43465 -0.01695 0.00000 0.00000 0.00000 - C 4.59920 1.40845 10.51039 -0.03872 -0.00911 0.00767 -461.32006 -443.33892 587.52082 0.01472 0.00000 0.00000 0.00000 - C 6.03947 2.32504 -0.41740 0.02281 -0.02655 -0.01176 150.55630 -36.27353 202.38343 -0.01745 0.00000 0.00000 0.00000 - C 0.38197 2.28830 -0.29429 0.02604 0.02741 -0.02226 -248.37640 141.01508 -486.80996 -0.00615 0.00000 0.00000 0.00000 - C 6.76858 3.54402 -0.36773 0.00366 -0.01773 -0.00388 -411.26055 682.76839 263.09755 0.00629 0.00000 0.00000 0.00000 - C -0.33961 3.51382 -0.25751 0.02278 0.02457 -0.00155 -318.23269 -1373.08390 92.16754 -0.00480 0.00000 0.00000 0.00000 - C 2.43269 2.59869 10.46230 0.01062 0.01291 -0.01918 -160.18262 522.71898 -136.95301 -0.00357 0.00000 0.00000 0.00000 - C 5.27486 2.62131 10.57187 0.02422 0.02336 0.01790 500.08453 -301.37579 817.13994 -0.00343 0.00000 0.00000 0.00000 - C 3.12457 3.84773 10.44592 0.03568 -0.02010 -0.00606 -41.27749 898.14056 -192.73291 0.00374 0.00000 0.00000 0.00000 - C 4.58186 3.87520 10.52643 -0.03482 -0.02965 0.00105 -413.37859 -759.69173 115.93764 -0.00775 0.00000 0.00000 0.00000 - C 1.77840 -0.19764 -0.47877 0.05813 0.03464 -0.00292 -515.44228 127.19665 419.12779 -0.01614 0.00000 0.00000 0.00000 - C 4.67212 -0.14586 -0.70650 -0.01309 -0.00742 0.00593 -66.60046 978.02207 -235.73585 -0.01753 0.00000 0.00000 0.00000 - C 2.56725 1.11432 -0.51968 -0.05372 -0.08026 -0.01478 9.50086 -36.13850 133.92770 0.01178 0.00000 0.00000 0.00000 - C 3.93449 1.05685 -0.63452 0.04443 0.03546 -0.01107 -168.14985 399.80555 111.98250 0.00785 0.00000 0.00000 0.00000 - C 6.69975 0.15596 10.64646 0.00378 -0.02647 -0.01488 67.29154 686.63061 692.24116 -0.01168 0.00000 0.00000 0.00000 - C 1.03697 0.15473 10.27385 -0.00390 0.02409 0.02078 -318.26710 -245.80563 -829.51590 0.00114 0.00000 0.00000 0.00000 - C 7.40785 1.37322 10.62482 0.02960 -0.00343 0.00452 1146.76483 949.18264 972.38033 0.01350 0.00000 0.00000 0.00000 - C 0.35655 1.39533 10.50215 -0.04326 -0.00654 -0.02321 124.77491 136.17724 -672.76759 -0.02330 0.00000 0.00000 0.00000 - C 1.83655 2.27486 -0.57297 -0.02917 0.03236 0.02461 -573.15712 390.72706 -133.17970 0.00043 0.00000 0.00000 0.00000 - C 4.65437 2.34439 -0.68391 -0.00604 -0.04177 0.01003 129.79444 -25.27370 280.02247 0.00504 0.00000 0.00000 0.00000 - C 2.53246 3.50768 -0.69887 -0.03538 0.01959 0.01351 237.58892 34.56470 -451.63575 0.00336 0.00000 0.00000 0.00000 - C 3.93256 3.53771 -0.81811 0.02370 0.01717 0.01923 -974.96195 -139.46362 -871.54688 0.00484 0.00000 0.00000 0.00000 - C 6.70913 2.59385 10.73850 0.00169 0.01732 -0.03730 199.84446 15.26034 -429.12239 -0.00181 0.00000 0.00000 0.00000 - C 1.00931 2.65166 10.35193 0.03167 -0.04751 0.01700 282.51819 53.51449 108.88680 0.01819 0.00000 0.00000 0.00000 - C 7.44530 3.80957 10.54851 -0.02301 0.03188 0.00775 505.16148 -406.73479 -230.51123 -0.01580 0.00000 0.00000 0.00000 - C 0.34148 3.85558 10.30704 -0.04044 0.00511 0.02019 -99.60941 -827.51677 229.98874 0.01183 0.00000 0.00000 0.00000 -32 -time= 699.000 (fs) Energy= -186.51917 (Hartree) Temperature= 344.661 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09418 -0.14216 -0.52583 -0.03568 -0.03060 0.00632 -187.88739 -586.62599 -143.46483 0.02066 0.00000 0.00000 0.00000 - C 0.40970 -0.14835 -0.24337 -0.03412 -0.02243 -0.02390 -220.59709 -363.99066 57.33164 -0.00508 0.00000 0.00000 0.00000 - C 6.76955 1.01836 -0.33006 0.00997 0.09205 -0.01006 -185.40187 498.13751 -448.59052 -0.00639 0.00000 0.00000 0.00000 - C -0.32210 1.09730 -0.31918 -0.00368 -0.04523 0.02344 -23.17128 -926.88895 543.13741 0.00977 0.00000 0.00000 0.00000 - C 2.45116 0.13684 10.32861 0.00143 0.03240 0.00552 454.87310 83.83139 772.76064 0.01009 0.00000 0.00000 0.00000 - C 5.24917 0.16892 10.57706 0.04946 -0.00442 0.00480 292.73873 -302.35181 -501.93228 0.00901 0.00000 0.00000 0.00000 - C 3.18325 1.37925 10.44933 -0.03243 0.00551 -0.00616 1173.93085 261.64289 -630.21138 -0.01591 0.00000 0.00000 0.00000 - C 4.59314 1.40377 10.51640 -0.02240 -0.00488 0.00657 -605.63055 -467.56025 601.62870 0.01843 0.00000 0.00000 0.00000 - C 6.04186 2.32361 -0.41591 0.01939 -0.02296 -0.01268 239.10070 -143.37985 148.56772 -0.01696 0.00000 0.00000 0.00000 - C 0.38062 2.29079 -0.29992 0.02391 0.01507 -0.02008 -135.03731 248.60196 -563.33734 -0.00349 0.00000 0.00000 0.00000 - C 6.76473 3.54993 -0.36534 0.00733 -0.02883 -0.00366 -384.34173 590.66159 239.59505 0.00730 0.00000 0.00000 0.00000 - C -0.34177 3.50149 -0.25668 0.02024 0.03788 -0.00214 -216.13532 -1232.99231 83.16297 -0.00448 0.00000 0.00000 0.00000 - C 2.43156 2.60429 10.46019 0.01712 0.00934 -0.01931 -112.24820 560.10276 -211.11531 -0.00754 0.00000 0.00000 0.00000 - C 5.28070 2.61933 10.58054 0.01522 0.01910 0.01508 584.22109 -197.44066 866.24066 -0.00641 0.00000 0.00000 0.00000 - C 3.12563 3.85563 10.44380 0.03405 -0.03030 -0.00411 105.29123 790.08714 -211.82925 0.00843 0.00000 0.00000 0.00000 - C 4.57643 3.86662 10.52760 -0.02347 -0.02078 0.00111 -543.19389 -858.35817 116.84560 -0.00850 0.00000 0.00000 0.00000 - C 1.77576 -0.19499 -0.47482 0.06082 0.03218 -0.00487 -263.58458 264.62046 395.00463 -0.01534 0.00000 0.00000 0.00000 - C 4.67094 -0.13667 -0.70855 -0.01528 -0.01859 0.00499 -117.98621 919.31645 -204.73806 -0.01841 0.00000 0.00000 0.00000 - C 2.56515 1.11070 -0.51898 -0.05737 -0.07057 -0.01463 -209.62031 -362.08981 69.81002 0.00839 0.00000 0.00000 0.00000 - C 3.93467 1.06218 -0.63388 0.04198 0.03300 -0.01076 17.79640 532.63296 63.59447 0.01124 0.00000 0.00000 0.00000 - C 6.70056 0.16155 10.65257 0.00923 -0.02812 -0.01672 80.75212 558.78971 611.44700 -0.01675 0.00000 0.00000 0.00000 - C 1.03372 0.15333 10.26664 0.00070 0.02213 0.02322 -324.87447 -140.47887 -720.71004 -0.00565 0.00000 0.00000 0.00000 - C 7.42019 1.38229 10.63444 0.01846 -0.01274 0.00128 1233.96990 907.55306 962.46271 0.01378 0.00000 0.00000 0.00000 - C 0.35599 1.39638 10.49468 -0.03790 -0.00855 -0.02088 -55.10512 105.57193 -747.74486 -0.01984 0.00000 0.00000 0.00000 - C 1.82980 2.27998 -0.57326 -0.02141 0.02450 0.02350 -675.31865 511.19858 -29.04764 -0.00091 0.00000 0.00000 0.00000 - C 4.65539 2.34244 -0.68078 -0.00912 -0.03503 0.00818 101.42206 -194.71857 312.71070 0.00494 0.00000 0.00000 0.00000 - C 2.53333 3.50881 -0.70270 -0.04304 0.01986 0.01493 86.55011 113.39446 -383.43045 0.00687 0.00000 0.00000 0.00000 - C 3.92406 3.53706 -0.82578 0.03626 0.01971 0.02150 -850.00390 -65.43106 -767.80500 0.00188 0.00000 0.00000 0.00000 - C 6.71114 2.59471 10.73282 0.00371 0.01897 -0.03343 200.90868 85.39275 -568.59789 0.00196 0.00000 0.00000 0.00000 - C 1.01334 2.65025 10.35368 0.03025 -0.04784 0.01560 403.33929 -141.62601 174.96535 0.01989 0.00000 0.00000 0.00000 - C 7.44926 3.80692 10.54659 -0.02903 0.03685 0.00912 396.69392 -265.01174 -192.24074 -0.01477 0.00000 0.00000 0.00000 - C 0.33887 3.84775 10.31010 -0.03472 0.01326 0.01817 -261.45031 -782.59087 305.53030 0.01378 0.00000 0.00000 0.00000 -32 -time= 700.000 (fs) Energy= -186.52498 (Hartree) Temperature= 380.693 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.09083 -0.14929 -0.52700 -0.03282 -0.01216 0.00725 -335.37244 -713.13907 -117.33996 0.01900 0.00000 0.00000 0.00000 - C 0.40608 -0.15291 -0.24378 -0.03142 -0.02438 -0.02253 -361.66302 -456.72691 -41.49514 -0.00507 0.00000 0.00000 0.00000 - C 6.76811 1.02714 -0.33497 0.00885 0.07483 -0.00902 -144.14236 878.70748 -490.18106 -0.00757 0.00000 0.00000 0.00000 - C -0.32248 1.08616 -0.31278 -0.00323 -0.03243 0.02047 -38.38503 -1113.87182 640.04447 0.00741 0.00000 0.00000 0.00000 - C 2.45577 0.13902 10.33657 -0.00521 0.03651 0.00108 460.81063 217.80727 795.60034 0.00871 0.00000 0.00000 0.00000 - C 5.25414 0.16572 10.57224 0.04169 -0.00662 0.00696 497.26046 -320.63865 -482.08130 0.00656 0.00000 0.00000 0.00000 - C 3.19365 1.38210 10.44278 -0.04785 0.00649 -0.00361 1039.87246 284.43604 -655.65652 -0.01386 0.00000 0.00000 0.00000 - C 4.58616 1.39890 10.52269 -0.00338 -0.00085 0.00575 -698.23705 -487.71542 628.78851 0.02139 0.00000 0.00000 0.00000 - C 6.04506 2.32123 -0.41495 0.01523 -0.01821 -0.01355 319.27738 -238.29762 96.12971 -0.01539 0.00000 0.00000 0.00000 - C 0.38026 2.29390 -0.30638 0.02069 0.00141 -0.01732 -36.15110 310.91733 -646.35554 -0.00089 0.00000 0.00000 0.00000 - C 6.76119 3.55464 -0.36309 0.01082 -0.03843 -0.00338 -354.03333 471.45254 224.47544 0.00831 0.00000 0.00000 0.00000 - C -0.34310 3.49073 -0.25594 0.01665 0.04945 -0.00285 -132.44120 -1076.38113 74.33403 -0.00362 0.00000 0.00000 0.00000 - C 2.43115 2.61028 10.45728 0.02288 0.00537 -0.01913 -41.45109 598.74238 -290.94516 -0.01064 0.00000 0.00000 0.00000 - C 5.28718 2.61815 10.58982 0.00503 0.01351 0.01192 647.16428 -118.45918 928.60247 -0.00906 0.00000 0.00000 0.00000 - C 3.12809 3.86228 10.44151 0.03023 -0.03780 -0.00241 246.08652 664.83359 -228.81254 0.01270 0.00000 0.00000 0.00000 - C 4.57003 3.85717 10.52881 -0.00982 -0.01087 0.00126 -640.22417 -944.27677 121.42467 -0.00865 0.00000 0.00000 0.00000 - C 1.77564 -0.19101 -0.47107 0.05907 0.02858 -0.00642 -12.12201 397.67639 374.86391 -0.01402 0.00000 0.00000 0.00000 - C 4.66913 -0.12824 -0.71039 -0.01616 -0.02839 0.00418 -181.13429 842.47053 -184.09745 -0.01766 0.00000 0.00000 0.00000 - C 2.56068 1.10416 -0.51889 -0.05672 -0.05740 -0.01467 -446.79725 -653.87235 9.33802 0.00424 0.00000 0.00000 0.00000 - C 3.93659 1.06887 -0.63369 0.03508 0.02838 -0.01011 191.36985 669.09721 19.12140 0.01395 0.00000 0.00000 0.00000 - C 6.70175 0.16597 10.65800 0.01439 -0.02809 -0.01815 118.92359 442.51946 542.33853 -0.02078 0.00000 0.00000 0.00000 - C 1.03050 0.15284 10.26039 0.00458 0.01861 0.02542 -321.97614 -48.98446 -624.70119 -0.01187 0.00000 0.00000 0.00000 - C 7.43329 1.39084 10.64412 0.00558 -0.02069 -0.00202 1310.31222 854.88794 967.78109 0.01310 0.00000 0.00000 0.00000 - C 0.35388 1.39708 10.48633 -0.03035 -0.01025 -0.01832 -211.78385 70.23427 -834.07568 -0.01511 0.00000 0.00000 0.00000 - C 1.82216 2.28610 -0.57258 -0.01312 0.01516 0.02206 -763.82425 612.50697 68.14300 -0.00191 0.00000 0.00000 0.00000 - C 4.65603 2.33905 -0.67731 -0.01113 -0.02636 0.00624 63.72586 -339.53717 346.53063 0.00472 0.00000 0.00000 0.00000 - C 2.53242 3.51077 -0.70592 -0.04704 0.01960 0.01607 -91.38457 195.53095 -321.67380 0.01018 0.00000 0.00000 0.00000 - C 3.91706 3.53722 -0.83257 0.04550 0.02040 0.02369 -700.07975 16.06063 -678.92431 -0.00169 0.00000 0.00000 0.00000 - C 6.71330 2.59635 10.72575 0.00601 0.01941 -0.02916 216.27697 163.83551 -706.80381 0.00517 0.00000 0.00000 0.00000 - C 1.01863 2.64685 10.35607 0.02611 -0.04453 0.01384 528.43429 -339.41826 239.48058 0.02047 0.00000 0.00000 0.00000 - C 7.45203 3.80579 10.54505 -0.03390 0.04006 0.01014 276.68691 -112.65285 -154.52438 -0.01258 0.00000 0.00000 0.00000 - C 0.33482 3.84048 10.31390 -0.02632 0.01965 0.01612 -404.99854 -727.74484 380.67103 0.01445 0.00000 0.00000 0.00000 -32 -time= 701.000 (fs) Energy= -186.53049 (Hartree) Temperature= 418.968 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.08612 -0.15692 -0.52788 -0.02815 0.00695 0.00829 -471.07040 -763.41937 -87.32914 0.01623 0.00000 0.00000 0.00000 - C 0.40117 -0.15849 -0.24513 -0.02600 -0.02516 -0.02109 -491.53992 -557.53721 -134.61687 -0.00512 0.00000 0.00000 0.00000 - C 6.76703 1.03903 -0.34024 0.00711 0.05291 -0.00794 -107.53824 1188.11923 -527.43865 -0.00852 0.00000 0.00000 0.00000 - C -0.32300 1.07368 -0.30553 -0.00267 -0.01767 0.01685 -51.71881 -1247.93467 724.69234 0.00512 0.00000 0.00000 0.00000 - C 2.46016 0.14271 10.34457 -0.01098 0.03764 -0.00316 439.28268 368.75339 800.07376 0.00635 0.00000 0.00000 0.00000 - C 5.26084 0.16224 10.56770 0.03183 -0.00811 0.00898 669.62668 -348.00198 -453.27037 0.00357 0.00000 0.00000 0.00000 - C 3.20207 1.38521 10.43607 -0.06099 0.00704 -0.00108 842.04189 311.26725 -670.55268 -0.01100 0.00000 0.00000 0.00000 - C 4.57904 1.39398 10.52922 0.01640 0.00252 0.00512 -712.22118 -491.23160 652.59344 0.02338 0.00000 0.00000 0.00000 - C 6.04888 2.31809 -0.41455 0.01030 -0.01232 -0.01436 382.25305 -313.59694 40.12267 -0.01287 0.00000 0.00000 0.00000 - C 0.38076 2.29707 -0.31356 0.01654 -0.01208 -0.01400 49.41204 316.75094 -717.93164 0.00153 0.00000 0.00000 0.00000 - C 6.75810 3.55777 -0.36099 0.01374 -0.04554 -0.00312 -309.26976 312.57092 210.53215 0.00907 0.00000 0.00000 0.00000 - C -0.34373 3.48201 -0.25531 0.01252 0.05837 -0.00370 -63.57522 -871.93948 62.58599 -0.00240 0.00000 0.00000 0.00000 - C 2.43168 2.61649 10.45358 0.02743 0.00112 -0.01870 53.14269 620.95875 -370.00444 -0.01261 0.00000 0.00000 0.00000 - C 5.29386 2.61752 10.59960 -0.00540 0.00723 0.00860 667.96280 -62.58602 977.90039 -0.01120 0.00000 0.00000 0.00000 - C 3.13180 3.86736 10.43913 0.02441 -0.04184 -0.00102 371.10193 508.53697 -238.74824 0.01622 0.00000 0.00000 0.00000 - C 4.56322 3.84728 10.53008 0.00517 -0.00076 0.00147 -680.80366 -989.22470 126.64891 -0.00815 0.00000 0.00000 0.00000 - C 1.77796 -0.18585 -0.46759 0.05284 0.02360 -0.00749 232.11167 515.85350 348.35676 -0.01211 0.00000 0.00000 0.00000 - C 4.66665 -0.12099 -0.71205 -0.01592 -0.03635 0.00355 -247.92771 725.09801 -166.78285 -0.01553 0.00000 0.00000 0.00000 - C 2.55387 1.09525 -0.51940 -0.05153 -0.04140 -0.01482 -681.29606 -891.18313 -51.28490 -0.00020 0.00000 0.00000 0.00000 - C 3.93995 1.07673 -0.63392 0.02435 0.02142 -0.00929 336.43000 786.45158 -22.67006 0.01582 0.00000 0.00000 0.00000 - C 6.70353 0.16924 10.66267 0.01880 -0.02675 -0.01909 178.42450 326.39870 467.33746 -0.02366 0.00000 0.00000 0.00000 - C 1.02747 0.15312 10.25520 0.00775 0.01403 0.02736 -303.04464 27.96392 -519.59552 -0.01715 0.00000 0.00000 0.00000 - C 7.44663 1.39853 10.65371 -0.00848 -0.02675 -0.00536 1333.38338 769.35034 959.47371 0.01162 0.00000 0.00000 0.00000 - C 0.35050 1.39736 10.47724 -0.02093 -0.01163 -0.01560 -337.26689 27.86929 -909.80207 -0.00936 0.00000 0.00000 0.00000 - C 1.81398 2.29285 -0.57098 -0.00492 0.00525 0.02024 -818.07611 675.20120 159.35616 -0.00250 0.00000 0.00000 0.00000 - C 4.65620 2.33456 -0.67359 -0.01176 -0.01617 0.00425 17.73724 -448.52202 372.34535 0.00444 0.00000 0.00000 0.00000 - C 2.52956 3.51353 -0.70847 -0.04670 0.01873 0.01682 -285.87497 276.58979 -255.18898 0.01278 0.00000 0.00000 0.00000 - C 3.91194 3.53822 -0.83838 0.05053 0.01955 0.02582 -511.95181 100.39347 -580.93711 -0.00572 0.00000 0.00000 0.00000 - C 6.71571 2.59879 10.71747 0.00816 0.01851 -0.02455 241.13004 244.10621 -827.35630 0.00758 0.00000 0.00000 0.00000 - C 1.02499 2.64162 10.35904 0.01943 -0.03779 0.01173 636.38524 -523.52830 296.72677 0.01989 0.00000 0.00000 0.00000 - C 7.45339 3.80632 10.54392 -0.03717 0.04159 0.01074 136.54738 52.97632 -112.57801 -0.00937 0.00000 0.00000 0.00000 - C 0.32968 3.83401 10.31838 -0.01577 0.02388 0.01406 -513.79785 -646.50437 447.34196 0.01389 0.00000 0.00000 0.00000 -32 -time= 702.000 (fs) Energy= -186.53456 (Hartree) Temperature= 451.254 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.08024 -0.16427 -0.52841 -0.02216 0.02426 0.00927 -587.43993 -734.68591 -52.99866 0.01259 0.00000 0.00000 0.00000 - C 0.39518 -0.16510 -0.24735 -0.01847 -0.02445 -0.01947 -599.01195 -661.55719 -221.75628 -0.00523 0.00000 0.00000 0.00000 - C 6.76625 1.05309 -0.34584 0.00561 0.02809 -0.00660 -78.13320 1406.87159 -560.19322 -0.00889 0.00000 0.00000 0.00000 - C -0.32363 1.06047 -0.29759 -0.00230 -0.00213 0.01269 -62.76158 -1321.00052 794.42749 0.00290 0.00000 0.00000 0.00000 - C 2.46410 0.14795 10.35244 -0.01554 0.03541 -0.00712 393.89678 524.35830 787.07118 0.00323 0.00000 0.00000 0.00000 - C 5.26885 0.15842 10.56354 0.02079 -0.00862 0.01087 801.24282 -381.52044 -416.09207 0.00028 0.00000 0.00000 0.00000 - C 3.20796 1.38861 10.42932 -0.07027 0.00720 0.00138 589.88154 340.35131 -674.93940 -0.00763 0.00000 0.00000 0.00000 - C 4.57259 1.38918 10.53595 0.03473 0.00494 0.00454 -644.39140 -480.82580 673.81248 0.02418 0.00000 0.00000 0.00000 - C 6.05313 2.31445 -0.41474 0.00466 -0.00543 -0.01503 424.85237 -364.53952 -19.17078 -0.00953 0.00000 0.00000 0.00000 - C 0.38193 2.29974 -0.32132 0.01148 -0.02396 -0.01014 117.79628 266.82087 -775.74871 0.00363 0.00000 0.00000 0.00000 - C 6.75558 3.55901 -0.35901 0.01567 -0.04923 -0.00302 -252.46334 124.28282 197.68159 0.00933 0.00000 0.00000 0.00000 - C -0.34385 3.47570 -0.25484 0.00844 0.06382 -0.00465 -11.81121 -630.59636 47.34437 -0.00103 0.00000 0.00000 0.00000 - C 2.43335 2.62275 10.44911 0.03037 -0.00332 -0.01801 166.56012 625.59603 -447.24183 -0.01327 0.00000 0.00000 0.00000 - C 5.30031 2.61719 10.60974 -0.01505 0.00089 0.00519 645.66184 -32.71554 1013.51851 -0.01271 0.00000 0.00000 0.00000 - C 3.13652 3.87072 10.43670 0.01692 -0.04193 0.00011 472.03209 335.55598 -242.91503 0.01874 0.00000 0.00000 0.00000 - C 4.55662 3.83736 10.53141 0.02042 0.00877 0.00170 -659.40191 -992.37301 132.79223 -0.00700 0.00000 0.00000 0.00000 - C 1.78247 -0.17972 -0.46441 0.04240 0.01681 -0.00815 450.57115 613.43416 317.44544 -0.00953 0.00000 0.00000 0.00000 - C 4.66351 -0.11525 -0.71357 -0.01474 -0.04198 0.00315 -313.76323 574.79771 -152.03022 -0.01229 0.00000 0.00000 0.00000 - C 2.54493 1.08462 -0.52053 -0.04202 -0.02306 -0.01499 -894.32916 -1062.35716 -112.48779 -0.00443 0.00000 0.00000 0.00000 - C 3.94432 1.08548 -0.63453 0.01087 0.01204 -0.00839 437.12400 875.03061 -61.00808 0.01676 0.00000 0.00000 0.00000 - C 6.70609 0.17140 10.66655 0.02207 -0.02435 -0.01955 256.15560 215.80755 388.45523 -0.02532 0.00000 0.00000 0.00000 - C 1.02476 0.15398 10.25113 0.01016 0.00875 0.02896 -270.97943 85.96228 -406.42344 -0.02126 0.00000 0.00000 0.00000 - C 7.45961 1.40512 10.66309 -0.02294 -0.03071 -0.00861 1298.32980 658.74828 937.38261 0.00946 0.00000 0.00000 0.00000 - C 0.34627 1.39716 10.46749 -0.01016 -0.01257 -0.01278 -423.81601 -20.19984 -974.25012 -0.00289 0.00000 0.00000 0.00000 - C 1.80559 2.29982 -0.56855 0.00275 -0.00444 0.01808 -838.41936 696.92066 243.10043 -0.00267 0.00000 0.00000 0.00000 - C 4.65589 2.32941 -0.66969 -0.01092 -0.00495 0.00228 -30.87020 -515.39910 389.99189 0.00414 0.00000 0.00000 0.00000 - C 2.52477 3.51708 -0.71033 -0.04189 0.01722 0.01712 -478.95720 354.03447 -185.57861 0.01424 0.00000 0.00000 0.00000 - C 3.90891 3.54003 -0.84312 0.05096 0.01746 0.02786 -303.03505 181.20152 -474.13153 -0.01001 0.00000 0.00000 0.00000 - C 6.71846 2.60199 10.70819 0.00978 0.01630 -0.01963 274.86697 320.61393 -928.79031 0.00910 0.00000 0.00000 0.00000 - C 1.03216 2.63482 10.36249 0.01089 -0.02833 0.00937 716.74528 -679.75569 345.29760 0.01821 0.00000 0.00000 0.00000 - C 7.45322 3.80857 10.54324 -0.03845 0.04145 0.01086 -17.14628 224.92245 -68.11500 -0.00533 0.00000 0.00000 0.00000 - C 0.32389 3.82853 10.32343 -0.00401 0.02605 0.01210 -578.98621 -547.78442 505.55005 0.01220 0.00000 0.00000 0.00000 -32 -time= 703.000 (fs) Energy= -186.53641 (Hartree) Temperature= 471.189 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.07345 -0.17061 -0.52855 -0.01520 0.03788 0.01013 -679.04988 -634.37406 -14.59037 0.00833 0.00000 0.00000 0.00000 - C 0.38843 -0.17273 -0.25037 -0.00965 -0.02194 -0.01768 -675.39721 -762.65320 -302.16937 -0.00530 0.00000 0.00000 0.00000 - C 6.76570 1.06832 -0.35172 0.00497 0.00219 -0.00491 -54.94250 1522.99076 -587.40178 -0.00843 0.00000 0.00000 0.00000 - C -0.32435 1.04717 -0.28912 -0.00224 0.01300 0.00811 -72.29203 -1329.80750 846.98238 0.00072 0.00000 0.00000 0.00000 - C 2.46740 0.15466 10.36002 -0.01885 0.02997 -0.01075 329.63565 670.75327 757.72273 -0.00029 0.00000 0.00000 0.00000 - C 5.27772 0.15425 10.55983 0.00954 -0.00808 0.01264 887.21077 -417.17534 -371.08413 -0.00303 0.00000 0.00000 0.00000 - C 3.21096 1.39231 10.42263 -0.07420 0.00700 0.00384 299.33198 370.13831 -669.13496 -0.00411 0.00000 0.00000 0.00000 - C 4.56759 1.38457 10.54288 0.04926 0.00645 0.00383 -500.79141 -460.39748 692.66513 0.02364 0.00000 0.00000 0.00000 - C 6.05757 2.31058 -0.41555 -0.00160 0.00233 -0.01552 444.12118 -387.00413 -81.22420 -0.00554 0.00000 0.00000 0.00000 - C 0.38359 2.30141 -0.32950 0.00551 -0.03314 -0.00579 165.27151 167.74100 -817.59095 0.00529 0.00000 0.00000 0.00000 - C 6.75370 3.55822 -0.35716 0.01628 -0.04890 -0.00320 -187.66807 -79.27938 185.27309 0.00889 0.00000 0.00000 0.00000 - C -0.34362 3.47203 -0.25456 0.00473 0.06501 -0.00569 23.06566 -366.74123 28.21130 0.00035 0.00000 0.00000 0.00000 - C 2.43627 2.62886 10.44389 0.03133 -0.00786 -0.01711 292.10813 611.86763 -521.64422 -0.01259 0.00000 0.00000 0.00000 - C 5.30615 2.61690 10.62009 -0.02310 -0.00509 0.00180 583.41486 -29.03924 1035.05594 -0.01350 0.00000 0.00000 0.00000 - C 3.14194 3.87234 10.43427 0.00851 -0.03819 0.00098 541.98594 162.21463 -242.39265 0.02008 0.00000 0.00000 0.00000 - C 4.55087 3.82780 10.53281 0.03479 0.01728 0.00198 -574.98476 -956.09951 139.91112 -0.00527 0.00000 0.00000 0.00000 - C 1.78873 -0.17289 -0.46157 0.02843 0.00794 -0.00850 625.88658 682.92977 283.81827 -0.00616 0.00000 0.00000 0.00000 - C 4.65976 -0.11123 -0.71496 -0.01284 -0.04496 0.00305 -374.72941 401.21452 -138.91620 -0.00831 0.00000 0.00000 0.00000 - C 2.53425 1.07305 -0.52227 -0.02894 -0.00274 -0.01514 -1068.07363 -1157.71423 -174.36977 -0.00799 0.00000 0.00000 0.00000 - C 3.94914 1.09473 -0.63549 -0.00402 0.00048 -0.00752 482.07395 924.81528 -95.61061 0.01680 0.00000 0.00000 0.00000 - C 6.70957 0.17255 10.66963 0.02381 -0.02108 -0.01951 347.41351 115.13371 307.71506 -0.02576 0.00000 0.00000 0.00000 - C 1.02247 0.15520 10.24827 0.01194 0.00323 0.03018 -228.97493 122.14622 -286.61626 -0.02406 0.00000 0.00000 0.00000 - C 7.47164 1.41044 10.67211 -0.03692 -0.03261 -0.01177 1203.47168 531.79499 901.85107 0.00679 0.00000 0.00000 0.00000 - C 0.34161 1.39644 10.45722 0.00116 -0.01300 -0.00992 -465.84478 -72.16802 -1027.02674 0.00393 0.00000 0.00000 0.00000 - C 1.79732 2.30661 -0.56537 0.00962 -0.01331 0.01558 -827.04458 678.57659 317.91811 -0.00249 0.00000 0.00000 0.00000 - C 4.65513 2.32405 -0.66569 -0.00864 0.00685 0.00038 -76.02271 -535.85037 399.50757 0.00386 0.00000 0.00000 0.00000 - C 2.51825 3.52133 -0.71147 -0.03304 0.01496 0.01696 -652.16493 425.22439 -114.70272 0.01426 0.00000 0.00000 0.00000 - C 3.90799 3.54257 -0.84671 0.04702 0.01440 0.02971 -92.36401 253.39798 -358.87920 -0.01428 0.00000 0.00000 0.00000 - C 6.72161 2.60587 10.69809 0.01048 0.01299 -0.01453 315.29892 388.00832 -1009.89156 0.00969 0.00000 0.00000 0.00000 - C 1.03978 2.62685 10.36633 0.00130 -0.01710 0.00684 761.75908 -796.87625 384.09883 0.01562 0.00000 0.00000 0.00000 - C 7.45146 3.81254 10.54301 -0.03732 0.03960 0.01047 -176.11405 396.29225 -23.14290 -0.00072 0.00000 0.00000 0.00000 - C 0.31793 3.82413 10.32899 0.00793 0.02651 0.01035 -595.59052 -440.05970 555.65797 0.00957 0.00000 0.00000 0.00000 -32 -time= 704.000 (fs) Energy= -186.53575 (Hartree) Temperature= 475.203 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.06603 -0.17539 -0.52828 -0.00754 0.04679 0.01080 -741.90275 -477.74287 27.37595 0.00367 0.00000 0.00000 0.00000 - C 0.38127 -0.18126 -0.25412 -0.00032 -0.01729 -0.01567 -715.31353 -853.36717 -375.19519 -0.00523 0.00000 0.00000 0.00000 - C 6.76536 1.08364 -0.35779 0.00534 -0.02326 -0.00286 -34.40533 1532.03412 -607.61902 -0.00717 0.00000 0.00000 0.00000 - C -0.32517 1.03441 -0.28031 -0.00247 0.02679 0.00328 -81.57559 -1276.06180 880.59502 -0.00149 0.00000 0.00000 0.00000 - C 2.46991 0.16261 10.36715 -0.02096 0.02179 -0.01402 251.70817 794.64791 713.35597 -0.00379 0.00000 0.00000 0.00000 - C 5.28699 0.14974 10.55665 -0.00108 -0.00653 0.01428 926.64210 -450.58956 -318.71790 -0.00612 0.00000 0.00000 0.00000 - C 3.21088 1.39631 10.41610 -0.07177 0.00636 0.00639 -7.44845 399.06922 -653.16889 -0.00079 0.00000 0.00000 0.00000 - C 4.56462 1.38024 10.54997 0.05841 0.00720 0.00280 -297.11292 -433.73816 708.58930 0.02172 0.00000 0.00000 0.00000 - C 6.06194 2.30680 -0.41701 -0.00825 0.01047 -0.01581 437.51741 -377.37999 -145.31069 -0.00110 0.00000 0.00000 0.00000 - C 0.38547 2.30172 -0.33791 -0.00126 -0.03890 -0.00113 188.04454 30.70309 -841.42877 0.00638 0.00000 0.00000 0.00000 - C 6.75250 3.55540 -0.35543 0.01546 -0.04433 -0.00367 -120.36284 -281.47697 172.15447 0.00770 0.00000 0.00000 0.00000 - C -0.34320 3.47105 -0.25451 0.00170 0.06148 -0.00689 42.62963 -97.97266 4.76606 0.00167 0.00000 0.00000 0.00000 - C 2.44048 2.63466 10.43797 0.03003 -0.01226 -0.01599 421.64342 579.37784 -592.28120 -0.01059 0.00000 0.00000 0.00000 - C 5.31102 2.61640 10.63051 -0.02879 -0.01039 -0.00154 487.89984 -50.09044 1042.59314 -0.01354 0.00000 0.00000 0.00000 - C 3.14771 3.87238 10.43189 0.00016 -0.03123 0.00170 577.18301 4.31153 -238.24203 0.02015 0.00000 0.00000 0.00000 - C 4.54656 3.81895 10.53429 0.04716 0.02445 0.00222 -431.17008 -884.67923 148.18554 -0.00311 0.00000 0.00000 0.00000 - C 1.79616 -0.16573 -0.45909 0.01177 -0.00307 -0.00856 743.41269 715.75697 248.77950 -0.00203 0.00000 0.00000 0.00000 - C 4.65549 -0.10908 -0.71623 -0.01043 -0.04505 0.00321 -427.80758 215.31019 -126.21832 -0.00386 0.00000 0.00000 0.00000 - C 2.52237 1.06136 -0.52464 -0.01331 0.01896 -0.01518 -1187.75027 -1169.04777 -236.87845 -0.01054 0.00000 0.00000 0.00000 - C 3.95380 1.10400 -0.63675 -0.01886 -0.01254 -0.00682 465.45464 926.78256 -126.59269 0.01594 0.00000 0.00000 0.00000 - C 6.71403 0.17283 10.67190 0.02372 -0.01697 -0.01901 445.83560 27.98799 227.16281 -0.02499 0.00000 0.00000 0.00000 - C 1.02067 0.15655 10.24665 0.01315 -0.00225 0.03097 -179.61223 135.48124 -161.73117 -0.02549 0.00000 0.00000 0.00000 - C 7.48215 1.41441 10.68064 -0.04924 -0.03259 -0.01486 1050.83062 396.96357 853.28558 0.00372 0.00000 0.00000 0.00000 - C 0.33700 1.39518 10.44654 0.01209 -0.01287 -0.00695 -461.05706 -125.92815 -1067.94963 0.01068 0.00000 0.00000 0.00000 - C 1.78945 2.31284 -0.56155 0.01556 -0.02090 0.01280 -787.25912 623.53843 382.41111 -0.00206 0.00000 0.00000 0.00000 - C 4.65402 2.31897 -0.66168 -0.00532 0.01851 -0.00142 -111.76443 -507.53774 401.19120 0.00361 0.00000 0.00000 0.00000 - C 2.51036 3.52620 -0.71192 -0.02115 0.01189 0.01640 -788.78185 487.07790 -44.49516 0.01275 0.00000 0.00000 0.00000 - C 3.90901 3.54570 -0.84907 0.03946 0.01058 0.03132 102.05172 312.94189 -235.95450 -0.01825 0.00000 0.00000 0.00000 - C 6.72520 2.61029 10.68739 0.00982 0.00880 -0.00921 358.60236 441.70590 -1069.86781 0.00941 0.00000 0.00000 0.00000 - C 1.04745 2.61817 10.37046 -0.00839 -0.00511 0.00421 767.11012 -867.59668 412.45131 0.01237 0.00000 0.00000 0.00000 - C 7.44816 3.81814 10.54321 -0.03349 0.03599 0.00955 -330.42520 559.99689 20.22651 0.00422 0.00000 0.00000 0.00000 - C 0.31231 3.82083 10.33497 0.01892 0.02566 0.00884 -562.81661 -330.47804 598.52796 0.00616 0.00000 0.00000 0.00000 -32 -time= 705.000 (fs) Energy= -186.53271 (Hartree) Temperature= 462.744 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.05830 -0.17823 -0.52756 0.00054 0.05071 0.01132 -773.07824 -284.32959 72.13959 -0.00119 0.00000 0.00000 0.00000 - C 0.37411 -0.19051 -0.25852 0.00883 -0.01027 -0.01341 -716.63759 -924.86098 -439.86441 -0.00486 0.00000 0.00000 0.00000 - C 6.76523 1.09800 -0.36399 0.00651 -0.04686 -0.00052 -12.35103 1435.82274 -619.35136 -0.00527 0.00000 0.00000 0.00000 - C -0.32608 1.02276 -0.27137 -0.00282 0.03837 -0.00168 -91.79891 -1165.33560 894.26332 -0.00378 0.00000 0.00000 0.00000 - C 2.47156 0.17145 10.37371 -0.02211 0.01157 -0.01689 165.04948 884.73080 655.48246 -0.00688 0.00000 0.00000 0.00000 - C 5.29621 0.14497 10.55405 -0.01037 -0.00422 0.01582 922.14422 -477.60560 -259.57826 -0.00885 0.00000 0.00000 0.00000 - C 3.20784 1.40056 10.40983 -0.06294 0.00524 0.00909 -304.20526 425.33691 -626.62937 0.00206 0.00000 0.00000 0.00000 - C 4.56406 1.37620 10.55717 0.06132 0.00735 0.00129 -55.64583 -404.00114 720.29141 0.01854 0.00000 0.00000 0.00000 - C 6.06598 2.30346 -0.41911 -0.01488 0.01833 -0.01583 403.40651 -334.10099 -210.56633 0.00358 0.00000 0.00000 0.00000 - C 0.38730 2.30042 -0.34637 -0.00854 -0.04104 0.00378 182.83117 -130.13904 -845.98279 0.00685 0.00000 0.00000 0.00000 - C 6.75193 3.55076 -0.35386 0.01332 -0.03579 -0.00447 -56.46351 -464.78309 157.07361 0.00586 0.00000 0.00000 0.00000 - C -0.34270 3.47262 -0.25474 -0.00067 0.05320 -0.00820 49.62608 156.20144 -23.59433 0.00292 0.00000 0.00000 0.00000 - C 2.44594 2.63994 10.43139 0.02634 -0.01630 -0.01469 545.77006 528.67329 -658.30367 -0.00744 0.00000 0.00000 0.00000 - C 5.31471 2.61547 10.64088 -0.03160 -0.01477 -0.00479 368.85953 -93.05966 1036.32350 -0.01282 0.00000 0.00000 0.00000 - C 3.15349 3.87113 10.42958 -0.00703 -0.02190 0.00235 577.82169 -124.84689 -231.11871 0.01895 0.00000 0.00000 0.00000 - C 4.54420 3.81112 10.53586 0.05646 0.03017 0.00237 -236.21914 -783.63315 157.48198 -0.00073 0.00000 0.00000 0.00000 - C 1.80408 -0.15870 -0.45695 -0.00641 -0.01582 -0.00839 792.07134 703.02164 213.50364 0.00264 0.00000 0.00000 0.00000 - C 4.65078 -0.10879 -0.71735 -0.00755 -0.04231 0.00367 -470.93272 29.00806 -112.85091 0.00082 0.00000 0.00000 0.00000 - C 2.50994 1.05045 -0.52763 0.00358 0.04113 -0.01509 -1242.81627 -1090.67359 -299.52360 -0.01198 0.00000 0.00000 0.00000 - C 3.95767 1.11275 -0.63830 -0.03234 -0.02592 -0.00633 387.47651 874.90374 -154.69321 0.01428 0.00000 0.00000 0.00000 - C 6.71947 0.17240 10.67339 0.02156 -0.01203 -0.01811 543.91150 -42.18431 148.66311 -0.02304 0.00000 0.00000 0.00000 - C 1.01942 0.15782 10.24631 0.01389 -0.00732 0.03126 -125.24232 126.13665 -33.59149 -0.02556 0.00000 0.00000 0.00000 - C 7.49062 1.41703 10.68856 -0.05882 -0.03097 -0.01802 847.23154 262.20022 791.97134 0.00038 0.00000 0.00000 0.00000 - C 0.33289 1.39339 10.43558 0.02148 -0.01211 -0.00380 -411.10070 -179.16245 -1096.56725 0.01690 0.00000 0.00000 0.00000 - C 1.78222 2.31821 -0.55719 0.02050 -0.02688 0.00982 -722.94596 537.11483 435.42267 -0.00146 0.00000 0.00000 0.00000 - C 4.65268 2.31466 -0.65773 -0.00151 0.02912 -0.00308 -133.79304 -431.02144 395.43154 0.00333 0.00000 0.00000 0.00000 - C 2.50160 3.53156 -0.71168 -0.00747 0.00794 0.01555 -876.25159 536.22919 23.41785 0.00988 0.00000 0.00000 0.00000 - C 3.91166 3.54926 -0.85014 0.02928 0.00614 0.03252 265.19194 356.65576 -106.34659 -0.02162 0.00000 0.00000 0.00000 - C 6.72919 2.61507 10.67631 0.00767 0.00405 -0.00381 399.20369 478.08435 -1107.85252 0.00839 0.00000 0.00000 0.00000 - C 1.05477 2.60929 10.37476 -0.01728 0.00676 0.00163 732.38964 -888.74873 429.95010 0.00871 0.00000 0.00000 0.00000 - C 7.44347 3.82522 10.54381 -0.02681 0.03054 0.00812 -468.91565 708.76146 59.81013 0.00920 0.00000 0.00000 0.00000 - C 0.30746 3.81858 10.34133 0.02809 0.02396 0.00765 -484.58715 -224.39482 635.18856 0.00220 0.00000 0.00000 0.00000 -32 -time= 706.000 (fs) Energy= -186.52787 (Hartree) Temperature= 436.201 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.05059 -0.17898 -0.52637 0.00872 0.05015 0.01168 -770.89048 -74.67173 119.05589 -0.00603 0.00000 0.00000 0.00000 - C 0.36730 -0.20019 -0.26347 0.01730 -0.00094 -0.01096 -680.16315 -967.34017 -495.17850 -0.00412 0.00000 0.00000 0.00000 - C 6.76538 1.11042 -0.37020 0.00780 -0.06719 0.00194 14.51887 1242.08647 -621.39908 -0.00306 0.00000 0.00000 0.00000 - C -0.32712 1.01269 -0.26249 -0.00311 0.04722 -0.00662 -103.48794 -1006.70990 887.41464 -0.00613 0.00000 0.00000 0.00000 - C 2.47230 0.18078 10.37956 -0.02245 0.00022 -0.01933 73.60910 932.55514 585.75966 -0.00925 0.00000 0.00000 0.00000 - C 5.30500 0.14002 10.55211 -0.01785 -0.00131 0.01723 879.24632 -495.06913 -194.05848 -0.01117 0.00000 0.00000 0.00000 - C 3.20220 1.40503 10.40394 -0.04855 0.00351 0.01195 -564.46179 447.00883 -588.92975 0.00428 0.00000 0.00000 0.00000 - C 4.56604 1.37246 10.56443 0.05829 0.00709 -0.00075 197.84187 -373.63572 725.71800 0.01436 0.00000 0.00000 0.00000 - C 6.06940 2.30088 -0.42187 -0.02092 0.02497 -0.01555 341.86044 -258.33287 -275.89875 0.00825 0.00000 0.00000 0.00000 - C 0.38877 2.29742 -0.35467 -0.01584 -0.03977 0.00867 147.47517 -299.81107 -830.22975 0.00671 0.00000 0.00000 0.00000 - C 6.75192 3.54463 -0.35248 0.01015 -0.02406 -0.00547 -1.41216 -612.75337 138.71285 0.00364 0.00000 0.00000 0.00000 - C -0.34223 3.47638 -0.25532 -0.00256 0.04058 -0.00960 46.82460 376.15645 -57.40127 0.00409 0.00000 0.00000 0.00000 - C 2.45249 2.64456 10.42420 0.02030 -0.01965 -0.01324 654.63117 461.27031 -718.93510 -0.00336 0.00000 0.00000 0.00000 - C 5.31710 2.61393 10.65104 -0.03143 -0.01802 -0.00794 238.18345 -154.13076 1016.63220 -0.01141 0.00000 0.00000 0.00000 - C 3.15898 3.86898 10.42737 -0.01218 -0.01122 0.00297 548.71361 -215.40642 -221.29169 0.01660 0.00000 0.00000 0.00000 - C 4.54417 3.80453 10.53754 0.06185 0.03449 0.00242 -2.80054 -658.88613 167.41117 0.00161 0.00000 0.00000 0.00000 - C 1.81174 -0.15233 -0.45516 -0.02467 -0.02914 -0.00806 765.55818 637.60537 178.91281 0.00752 0.00000 0.00000 0.00000 - C 4.64576 -0.11025 -0.71833 -0.00433 -0.03688 0.00439 -502.16560 -145.92203 -97.55212 0.00555 0.00000 0.00000 0.00000 - C 2.49766 1.04124 -0.53125 0.02043 0.06224 -0.01481 -1228.05035 -920.63164 -361.80761 -0.01240 0.00000 0.00000 0.00000 - C 3.96021 1.12043 -0.64011 -0.04341 -0.03814 -0.00602 253.75083 767.71390 -180.74275 0.01192 0.00000 0.00000 0.00000 - C 6.72580 0.17149 10.67413 0.01717 -0.00632 -0.01682 633.02808 -91.91501 73.91149 -0.01990 0.00000 0.00000 0.00000 - C 1.01874 0.15877 10.24727 0.01426 -0.01174 0.03107 -67.82232 95.84952 95.78250 -0.02430 0.00000 0.00000 0.00000 - C 7.49666 1.41837 10.69573 -0.06459 -0.02809 -0.02142 604.00862 134.12939 717.59541 -0.00311 0.00000 0.00000 0.00000 - C 0.32966 1.39110 10.42446 0.02829 -0.01071 -0.00028 -322.30857 -229.24967 -1112.17215 0.02213 0.00000 0.00000 0.00000 - C 1.77584 2.32247 -0.55243 0.02439 -0.03106 0.00676 -638.21947 425.97855 476.12102 -0.00073 0.00000 0.00000 0.00000 - C 4.65128 2.31156 -0.65390 0.00217 0.03770 -0.00457 -140.06339 -310.62031 382.81818 0.00291 0.00000 0.00000 0.00000 - C 2.49252 3.53725 -0.71081 0.00658 0.00320 0.01456 -907.17897 569.04694 87.81987 0.00602 0.00000 0.00000 0.00000 - C 3.91552 3.55308 -0.84985 0.01763 0.00118 0.03327 386.23436 382.04584 28.23433 -0.02413 0.00000 0.00000 0.00000 - C 6.73350 2.62002 10.66508 0.00400 -0.00092 0.00166 430.87345 494.81453 -1123.50418 0.00676 0.00000 0.00000 0.00000 - C 1.06138 2.60068 10.37912 -0.02465 0.01777 -0.00093 660.92449 -860.82664 436.78075 0.00492 0.00000 0.00000 0.00000 - C 7.43767 3.83357 10.54474 -0.01737 0.02315 0.00623 -579.79117 835.00790 93.49990 0.01394 0.00000 0.00000 0.00000 - C 0.30377 3.81733 10.34800 0.03474 0.02176 0.00678 -368.46669 -125.35656 666.92050 -0.00210 0.00000 0.00000 0.00000 -32 -time= 707.000 (fs) Energy= -186.52219 (Hartree) Temperature= 400.695 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.04324 -0.17765 -0.52469 0.01655 0.04605 0.01182 -734.86536 132.67870 167.43552 -0.01060 0.00000 0.00000 0.00000 - C 0.36122 -0.20990 -0.26887 0.02480 0.01036 -0.00832 -608.63948 -971.24221 -540.39976 -0.00294 0.00000 0.00000 0.00000 - C 6.76584 1.12007 -0.37633 0.00845 -0.08292 0.00441 46.75495 964.27542 -613.27798 -0.00092 0.00000 0.00000 0.00000 - C -0.32828 1.00458 -0.25389 -0.00313 0.05301 -0.01145 -116.35838 -811.47486 860.13390 -0.00848 0.00000 0.00000 0.00000 - C 2.47211 0.19011 10.38462 -0.02206 -0.01142 -0.02125 -19.24489 933.46614 505.92624 -0.01076 0.00000 0.00000 0.00000 - C 5.31306 0.13501 10.55088 -0.02313 0.00197 0.01848 805.41520 -500.49805 -122.69573 -0.01303 0.00000 0.00000 0.00000 - C 3.19454 1.40964 10.39855 -0.03024 0.00102 0.01483 -765.23223 461.52010 -539.41130 0.00583 0.00000 0.00000 0.00000 - C 4.57043 1.36902 10.57165 0.05036 0.00649 -0.00321 438.82306 -344.33106 722.73292 0.00957 0.00000 0.00000 0.00000 - C 6.07195 2.29933 -0.42527 -0.02573 0.02938 -0.01496 255.35116 -155.10021 -340.08505 0.01262 0.00000 0.00000 0.00000 - C 0.38959 2.29278 -0.36262 -0.02242 -0.03563 0.01340 81.94904 -464.24213 -794.29619 0.00599 0.00000 0.00000 0.00000 - C 6.75232 3.53751 -0.35132 0.00639 -0.01023 -0.00656 40.51676 -712.24662 116.19144 0.00140 0.00000 0.00000 0.00000 - C -0.34187 3.48182 -0.25629 -0.00428 0.02460 -0.01103 36.22407 543.92722 -96.96839 0.00521 0.00000 0.00000 0.00000 - C 2.45987 2.64836 10.41646 0.01228 -0.02196 -0.01162 738.54890 380.02224 -773.57560 0.00135 0.00000 0.00000 0.00000 - C 5.31818 2.61165 10.66088 -0.02837 -0.01993 -0.01098 108.22778 -228.63456 983.92244 -0.00939 0.00000 0.00000 0.00000 - C 3.16396 3.86636 10.42528 -0.01461 -0.00020 0.00365 498.32900 -261.80605 -208.92416 0.01329 0.00000 0.00000 0.00000 - C 4.54670 3.79936 10.53931 0.06287 0.03739 0.00234 252.88645 -516.29845 177.53461 0.00363 0.00000 0.00000 0.00000 - C 1.81837 -0.14716 -0.45371 -0.04133 -0.04116 -0.00773 663.53713 517.12420 145.67555 0.01216 0.00000 0.00000 0.00000 - C 4.64055 -0.11323 -0.71912 -0.00084 -0.02912 0.00531 -520.09840 -298.42573 -79.30911 0.01018 0.00000 0.00000 0.00000 - C 2.48622 1.03461 -0.53548 0.03564 0.08016 -0.01428 -1143.60585 -663.32643 -422.93941 -0.01206 0.00000 0.00000 0.00000 - C 3.96095 1.12653 -0.64216 -0.05126 -0.04780 -0.00584 74.26287 609.99424 -205.53122 0.00892 0.00000 0.00000 0.00000 - C 6.73284 0.17031 10.67417 0.01063 0.00014 -0.01519 703.97781 -118.04481 4.48512 -0.01566 0.00000 0.00000 0.00000 - C 1.01865 0.15925 10.24951 0.01433 -0.01528 0.03041 -8.87654 47.29052 224.34669 -0.02178 0.00000 0.00000 0.00000 - C 7.50003 1.41855 10.70203 -0.06594 -0.02419 -0.02511 336.91869 17.98530 629.15664 -0.00667 0.00000 0.00000 0.00000 - C 0.32761 1.38836 10.41332 0.03183 -0.00868 0.00369 -205.36433 -273.53249 -1113.23857 0.02599 0.00000 0.00000 0.00000 - C 1.77047 2.32545 -0.54739 0.02715 -0.03335 0.00363 -537.38457 297.55815 504.19322 0.00010 0.00000 0.00000 0.00000 - C 4.64997 2.31001 -0.65026 0.00494 0.04320 -0.00591 -131.09950 -154.77009 364.01957 0.00227 0.00000 0.00000 0.00000 - C 2.48372 3.54307 -0.70932 0.01975 -0.00229 0.01356 -879.98593 582.27598 148.12080 0.00168 0.00000 0.00000 0.00000 - C 3.92011 3.55695 -0.84819 0.00560 -0.00414 0.03348 459.10082 386.89983 165.88719 -0.02552 0.00000 0.00000 0.00000 - C 6.73797 2.62493 10.65391 -0.00092 -0.00583 0.00702 447.39688 491.00000 -1116.55514 0.00469 0.00000 0.00000 0.00000 - C 1.06697 2.59280 10.38345 -0.03004 0.02740 -0.00338 558.99297 -787.36474 433.03414 0.00124 0.00000 0.00000 0.00000 - C 7.43115 3.84288 10.54594 -0.00568 0.01388 0.00404 -651.61587 930.71601 119.35958 0.01820 0.00000 0.00000 0.00000 - C 0.30153 3.81698 10.35495 0.03860 0.01922 0.00618 -224.84223 -35.39556 695.05202 -0.00651 0.00000 0.00000 0.00000 -32 -time= 708.000 (fs) Energy= -186.51687 (Hartree) Temperature= 363.497 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03658 -0.17442 -0.52253 0.02355 0.03938 0.01168 -666.45022 323.03884 216.37242 -0.01468 0.00000 0.00000 0.00000 - C 0.35616 -0.21918 -0.27462 0.03111 0.02283 -0.00561 -506.12775 -928.42014 -574.71825 -0.00133 0.00000 0.00000 0.00000 - C 6.76666 1.12628 -0.38228 0.00771 -0.09296 0.00673 81.68187 621.41544 -594.97451 0.00082 0.00000 0.00000 0.00000 - C -0.32957 0.99865 -0.24576 -0.00277 0.05564 -0.01603 -129.30747 -592.31180 812.88214 -0.01066 0.00000 0.00000 0.00000 - C 2.47100 0.19898 10.38880 -0.02084 -0.02251 -0.02261 -110.49666 886.22525 418.12067 -0.01141 0.00000 0.00000 0.00000 - C 5.32016 0.13009 10.55042 -0.02616 0.00546 0.01953 709.74013 -492.35440 -46.19913 -0.01438 0.00000 0.00000 0.00000 - C 3.18564 1.41430 10.39377 -0.01008 -0.00228 0.01754 -890.29433 465.71060 -478.02858 0.00673 0.00000 0.00000 0.00000 - C 4.57690 1.36584 10.57875 0.03898 0.00566 -0.00594 646.99410 -317.50783 709.52697 0.00459 0.00000 0.00000 0.00000 - C 6.07344 2.29899 -0.42929 -0.02868 0.03061 -0.01408 148.95191 -33.66378 -401.87300 0.01639 0.00000 0.00000 0.00000 - C 0.38948 2.28666 -0.37000 -0.02760 -0.02928 0.01772 -10.78973 -611.57592 -738.82210 0.00479 0.00000 0.00000 0.00000 - C 6.75299 3.52996 -0.35042 0.00248 0.00444 -0.00760 66.90124 -754.57836 89.15490 -0.00051 0.00000 0.00000 0.00000 - C -0.34168 3.48827 -0.25771 -0.00603 0.00662 -0.01235 18.50227 645.62786 -142.48172 0.00632 0.00000 0.00000 0.00000 - C 2.46777 2.65125 10.40825 0.00283 -0.02298 -0.00983 789.30700 289.19422 -821.54266 0.00636 0.00000 0.00000 0.00000 - C 5.31809 2.60853 10.67027 -0.02283 -0.02030 -0.01385 -9.08267 -311.03493 938.59528 -0.00691 0.00000 0.00000 0.00000 - C 3.16834 3.86373 10.42334 -0.01429 0.01022 0.00435 437.88963 -262.65835 -193.74525 0.00926 0.00000 0.00000 0.00000 - C 4.55183 3.79575 10.54118 0.05946 0.03884 0.00213 512.80805 -361.72532 187.28497 0.00514 0.00000 0.00000 0.00000 - C 1.82330 -0.14369 -0.45257 -0.05469 -0.04963 -0.00747 492.61340 346.94834 113.79384 0.01594 0.00000 0.00000 0.00000 - C 4.63532 -0.11742 -0.71970 0.00279 -0.01958 0.00635 -523.59873 -418.85204 -57.28853 0.01451 0.00000 0.00000 0.00000 - C 2.47626 1.03129 -0.54030 0.04774 0.09242 -0.01336 -996.27229 -331.93060 -481.91202 -0.01128 0.00000 0.00000 0.00000 - C 3.95957 1.13065 -0.64446 -0.05538 -0.05357 -0.00576 -137.68491 412.36069 -229.60691 0.00543 0.00000 0.00000 0.00000 - C 6.74032 0.16913 10.67359 0.00215 0.00703 -0.01336 747.90838 -117.50251 -58.24194 -0.01048 0.00000 0.00000 0.00000 - C 1.01916 0.15909 10.25302 0.01416 -0.01775 0.02925 50.36159 -15.90027 350.13543 -0.01813 0.00000 0.00000 0.00000 - C 7.50068 1.41773 10.70728 -0.06265 -0.01955 -0.02914 64.27005 -82.04661 525.42412 -0.01015 0.00000 0.00000 0.00000 - C 0.32687 1.38527 10.40235 0.03181 -0.00609 0.00817 -73.78031 -309.43666 -1097.90825 0.02819 0.00000 0.00000 0.00000 - C 1.76621 2.32705 -0.54220 0.02866 -0.03378 0.00062 -425.15804 159.67224 519.28405 0.00104 0.00000 0.00000 0.00000 - C 4.64886 2.31025 -0.64686 0.00622 0.04483 -0.00705 -110.69413 23.82575 339.66016 0.00137 0.00000 0.00000 0.00000 - C 2.47574 3.54880 -0.70728 0.03099 -0.00829 0.01266 -798.37577 572.81077 204.27771 -0.00252 0.00000 0.00000 0.00000 - C 3.92493 3.56065 -0.84515 -0.00592 -0.00964 0.03315 482.21881 369.74596 304.37377 -0.02564 0.00000 0.00000 0.00000 - C 6.74241 2.62960 10.64304 -0.00663 -0.01038 0.01215 443.58004 466.87330 -1087.46376 0.00237 0.00000 0.00000 0.00000 - C 1.07132 2.58606 10.38765 -0.03322 0.03528 -0.00579 434.77285 -674.10124 419.11656 -0.00216 0.00000 0.00000 0.00000 - C 7.42440 3.85276 10.54730 0.00758 0.00286 0.00169 -675.10844 988.09992 136.11943 0.02170 0.00000 0.00000 0.00000 - C 0.30087 3.81742 10.36215 0.03969 0.01648 0.00579 -65.27985 44.05155 720.68419 -0.01073 0.00000 0.00000 0.00000 -32 -time= 709.000 (fs) Energy= -186.51302 (Hartree) Temperature= 332.506 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03089 -0.16956 -0.51988 0.02924 0.03104 0.01120 -569.09480 485.86169 264.69139 -0.01801 0.00000 0.00000 0.00000 - C 0.35238 -0.22752 -0.28060 0.03600 0.03538 -0.00292 -377.53042 -834.03839 -597.87523 0.00066 0.00000 0.00000 0.00000 - C 6.76780 1.12865 -0.38795 0.00512 -0.09640 0.00885 113.52415 237.07451 -567.09985 0.00194 0.00000 0.00000 0.00000 - C -0.33098 0.99503 -0.23830 -0.00211 0.05508 -0.02029 -140.79880 -362.28682 746.64323 -0.01247 0.00000 0.00000 0.00000 - C 2.46904 0.20691 10.39205 -0.01869 -0.03237 -0.02334 -196.68944 793.14662 324.69911 -0.01133 0.00000 0.00000 0.00000 - C 5.32617 0.12539 10.55077 -0.02688 0.00901 0.02037 601.57317 -469.77199 34.58529 -0.01513 0.00000 0.00000 0.00000 - C 3.17632 1.41886 10.38972 0.00992 -0.00650 0.01988 -931.99405 456.28253 -405.46288 0.00705 0.00000 0.00000 0.00000 - C 4.58498 1.36290 10.58560 0.02564 0.00462 -0.00872 808.13107 -294.09574 684.99283 -0.00017 0.00000 0.00000 0.00000 - C 6.07374 2.29992 -0.43389 -0.02936 0.02823 -0.01292 30.36029 92.91093 -460.04240 0.01928 0.00000 0.00000 0.00000 - C 0.38823 2.27934 -0.37666 -0.03070 -0.02132 0.02145 -124.90443 -732.63833 -665.51625 0.00324 0.00000 0.00000 0.00000 - C 6.75376 3.52260 -0.34985 -0.00115 0.01874 -0.00850 77.14873 -736.23145 57.78233 -0.00179 0.00000 0.00000 0.00000 - C -0.34175 3.49500 -0.25965 -0.00784 -0.01171 -0.01349 -6.43152 673.00068 -193.49787 0.00737 0.00000 0.00000 0.00000 - C 2.47578 2.65319 10.39963 -0.00728 -0.02238 -0.00784 800.99756 194.17185 -862.13365 0.01130 0.00000 0.00000 0.00000 - C 5.31705 2.60459 10.67908 -0.01544 -0.01900 -0.01655 -103.49923 -394.97503 881.35532 -0.00413 0.00000 0.00000 0.00000 - C 3.17213 3.86153 10.42158 -0.01153 0.01927 0.00507 378.78791 -220.41839 -175.70369 0.00480 0.00000 0.00000 0.00000 - C 4.55941 3.79373 10.54315 0.05198 0.03882 0.00180 758.63906 -201.15364 196.12983 0.00602 0.00000 0.00000 0.00000 - C 1.82597 -0.14227 -0.45174 -0.06334 -0.05245 -0.00753 266.48846 141.75524 82.96356 0.01831 0.00000 0.00000 0.00000 - C 4.63020 -0.12242 -0.72001 0.00645 -0.00891 0.00748 -512.08829 -499.80764 -30.99494 0.01831 0.00000 0.00000 0.00000 - C 2.46827 1.03179 -0.54567 0.05553 0.09679 -0.01193 -798.90931 50.16699 -537.10657 -0.01030 0.00000 0.00000 0.00000 - C 3.95591 1.13256 -0.64699 -0.05558 -0.05478 -0.00566 -366.68319 190.86844 -253.39779 0.00164 0.00000 0.00000 0.00000 - C 6.74788 0.16825 10.67246 -0.00768 0.01388 -0.01136 756.76307 -88.44013 -113.42019 -0.00464 0.00000 0.00000 0.00000 - C 1.02025 0.15820 10.25773 0.01372 -0.01893 0.02768 108.88856 -89.28960 471.09613 -0.01352 0.00000 0.00000 0.00000 - C 7.49873 1.41610 10.71133 -0.05516 -0.01435 -0.03340 -194.79875 -162.88699 405.00087 -0.01340 0.00000 0.00000 0.00000 - C 0.32745 1.38192 10.39171 0.02850 -0.00308 0.01306 57.72990 -334.61957 -1064.10308 0.02858 0.00000 0.00000 0.00000 - C 1.76315 2.32725 -0.53698 0.02873 -0.03239 -0.00223 -306.66993 20.02371 521.88108 0.00211 0.00000 0.00000 0.00000 - C 4.64801 2.31234 -0.64376 0.00570 0.04222 -0.00804 -84.99948 209.15580 310.55963 0.00019 0.00000 0.00000 0.00000 - C 2.46904 3.55419 -0.70472 0.03970 -0.01452 0.01195 -670.24784 538.52832 256.64864 -0.00606 0.00000 0.00000 0.00000 - C 3.92951 3.56395 -0.84074 -0.01624 -0.01500 0.03229 457.73924 329.90100 441.46840 -0.02441 0.00000 0.00000 0.00000 - C 6.74657 2.63384 10.63266 -0.01258 -0.01431 0.01690 416.15504 423.95526 -1037.17587 -0.00002 0.00000 0.00000 0.00000 - C 1.07429 2.58078 10.39160 -0.03431 0.04107 -0.00810 297.39124 -528.25512 395.22816 -0.00511 0.00000 0.00000 0.00000 - C 7.41797 3.86276 10.54873 0.02137 -0.00939 -0.00067 -643.77669 999.91442 143.13319 0.02419 0.00000 0.00000 0.00000 - C 0.30186 3.81854 10.36960 0.03826 0.01356 0.00553 98.79872 112.19085 744.67129 -0.01447 0.00000 0.00000 0.00000 -32 -time= 710.000 (fs) Energy= -186.51136 (Hartree) Temperature= 314.049 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02641 -0.16342 -0.51677 0.03315 0.02170 0.01036 -448.19469 614.18956 311.00494 -0.02038 0.00000 0.00000 0.00000 - C 0.35009 -0.23440 -0.28670 0.03913 0.04655 -0.00027 -228.68158 -687.75187 -609.93380 0.00287 0.00000 0.00000 0.00000 - C 6.76914 1.12704 -0.39326 0.00074 -0.09314 0.01062 134.70779 -161.47822 -530.49683 0.00240 0.00000 0.00000 0.00000 - C -0.33248 0.99369 -0.23167 -0.00122 0.05162 -0.02410 -149.53450 -134.55074 662.74220 -0.01368 0.00000 0.00000 0.00000 - C 2.46630 0.21350 10.39433 -0.01535 -0.04041 -0.02347 -273.96384 659.30253 228.19390 -0.01068 0.00000 0.00000 0.00000 - C 5.33108 0.12107 10.55195 -0.02555 0.01255 0.02091 490.44110 -432.51009 118.79897 -0.01517 0.00000 0.00000 0.00000 - C 3.16741 1.42316 10.38648 0.02813 -0.01146 0.02173 -890.99972 429.43706 -323.25285 0.00686 0.00000 0.00000 0.00000 - C 4.59412 1.36015 10.59209 0.01161 0.00340 -0.01129 914.15426 -274.99352 648.93882 -0.00442 0.00000 0.00000 0.00000 - C 6.07283 2.30202 -0.43902 -0.02774 0.02243 -0.01149 -91.02162 209.62723 -513.44879 0.02104 0.00000 0.00000 0.00000 - C 0.38571 2.27113 -0.38243 -0.03139 -0.01226 0.02440 -251.84937 -820.79318 -576.82861 0.00153 0.00000 0.00000 0.00000 - C 6.75449 3.51601 -0.34962 -0.00424 0.03154 -0.00921 72.38630 -658.72808 22.63606 -0.00229 0.00000 0.00000 0.00000 - C -0.34214 3.50125 -0.26214 -0.00940 -0.02849 -0.01438 -38.84876 624.60853 -249.28559 0.00821 0.00000 0.00000 0.00000 - C 2.48349 2.65421 10.39068 -0.01713 -0.02003 -0.00568 770.91582 101.65621 -894.54810 0.01585 0.00000 0.00000 0.00000 - C 5.31538 2.59985 10.68721 -0.00697 -0.01593 -0.01904 -167.32310 -473.51377 812.93753 -0.00125 0.00000 0.00000 0.00000 - C 3.17544 3.86012 10.42004 -0.00714 0.02630 0.00574 331.12196 -140.74974 -154.73667 0.00018 0.00000 0.00000 0.00000 - C 4.56915 3.79333 10.54518 0.04122 0.03725 0.00145 973.54577 -40.62338 203.55182 0.00622 0.00000 0.00000 0.00000 - C 1.82601 -0.14302 -0.45122 -0.06653 -0.04867 -0.00808 4.60211 -75.07293 51.82686 0.01894 0.00000 0.00000 0.00000 - C 4.62534 -0.12779 -0.72001 0.00991 0.00210 0.00861 -485.43796 -536.63374 -0.08564 0.02123 0.00000 0.00000 0.00000 - C 2.46258 1.03630 -0.55154 0.05847 0.09207 -0.00988 -569.32677 450.34803 -586.44061 -0.00925 0.00000 0.00000 0.00000 - C 3.94994 1.13220 -0.64976 -0.05200 -0.05150 -0.00544 -596.47715 -35.60356 -276.81112 -0.00219 0.00000 0.00000 0.00000 - C 6.75513 0.16794 10.67085 -0.01809 0.01994 -0.00933 725.02393 -31.06021 -160.37307 0.00153 0.00000 0.00000 0.00000 - C 1.02190 0.15652 10.26358 0.01302 -0.01870 0.02570 165.62329 -167.53006 585.52096 -0.00823 0.00000 0.00000 0.00000 - C 7.49450 1.41388 10.71400 -0.04428 -0.00873 -0.03768 -422.85511 -222.20438 266.89649 -0.01620 0.00000 0.00000 0.00000 - C 0.32920 1.37845 10.38160 0.02264 0.00024 0.01813 175.57200 -347.32703 -1010.11319 0.02717 0.00000 0.00000 0.00000 - C 1.76127 2.32611 -0.53185 0.02731 -0.02918 -0.00487 -187.87093 -113.89412 512.66119 0.00327 0.00000 0.00000 0.00000 - C 4.64740 2.31618 -0.64098 0.00337 0.03560 -0.00892 -61.43522 383.72215 277.29973 -0.00119 0.00000 0.00000 0.00000 - C 2.46398 3.55897 -0.70165 0.04539 -0.02059 0.01152 -506.12545 478.49437 306.05717 -0.00861 0.00000 0.00000 0.00000 - C 3.93342 3.56663 -0.83499 -0.02485 -0.01981 0.03098 390.58064 267.87849 574.97669 -0.02189 0.00000 0.00000 0.00000 - C 6.75021 2.63749 10.62299 -0.01813 -0.01740 0.02114 364.15208 364.79288 -967.31070 -0.00233 0.00000 0.00000 0.00000 - C 1.07585 2.57720 10.39522 -0.03340 0.04462 -0.01032 155.54972 -358.42250 361.72559 -0.00755 0.00000 0.00000 0.00000 - C 7.41241 3.87237 10.55013 0.03454 -0.02203 -0.00283 -555.43063 961.11507 140.36568 0.02547 0.00000 0.00000 0.00000 - C 0.30443 3.82022 10.37727 0.03470 0.01045 0.00530 256.99963 168.26899 767.53097 -0.01745 0.00000 0.00000 0.00000 -32 -time= 711.000 (fs) Energy= -186.51203 (Hartree) Temperature= 310.977 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02330 -0.15638 -0.51324 0.03498 0.01176 0.00911 -311.13966 703.92574 353.77991 -0.02160 0.00000 0.00000 0.00000 - C 0.34943 -0.23935 -0.29281 0.03994 0.05489 0.00223 -66.87242 -495.27943 -611.08834 0.00507 0.00000 0.00000 0.00000 - C 6.77052 1.12157 -0.39812 -0.00494 -0.08363 0.01208 137.78241 -546.57625 -486.63131 0.00233 0.00000 0.00000 0.00000 - C -0.33402 0.99447 -0.22604 -0.00024 0.04546 -0.02736 -154.58360 78.86841 563.05576 -0.01411 0.00000 0.00000 0.00000 - C 2.46292 0.21842 10.39564 -0.01066 -0.04620 -0.02300 -337.43624 492.21913 131.10585 -0.00961 0.00000 0.00000 0.00000 - C 5.33492 0.11726 10.55401 -0.02249 0.01597 0.02116 384.81795 -380.64448 205.19791 -0.01440 0.00000 0.00000 0.00000 - C 3.15966 1.42698 10.38415 0.04332 -0.01696 0.02298 -774.69581 382.06340 -233.43309 0.00621 0.00000 0.00000 0.00000 - C 4.60374 1.35754 10.59811 -0.00223 0.00209 -0.01361 962.15806 -260.92853 602.23557 -0.00793 0.00000 0.00000 0.00000 - C 6.07078 2.30504 -0.44463 -0.02408 0.01404 -0.00988 -205.72018 302.37728 -560.99384 0.02152 0.00000 0.00000 0.00000 - C 0.38190 2.26241 -0.38719 -0.02949 -0.00255 0.02648 -381.60943 -871.49830 -475.97437 -0.00016 0.00000 0.00000 0.00000 - C 6.75503 3.51073 -0.34977 -0.00668 0.04195 -0.00973 54.85279 -528.32480 -15.49229 -0.00201 0.00000 0.00000 0.00000 - C -0.34291 3.50632 -0.26523 -0.01034 -0.04202 -0.01498 -77.69953 506.81771 -308.79341 0.00862 0.00000 0.00000 0.00000 - C 2.49049 2.65440 10.38150 -0.02582 -0.01606 -0.00335 700.10719 18.82941 -918.07522 0.01968 0.00000 0.00000 0.00000 - C 5.31342 2.59446 10.69455 0.00181 -0.01118 -0.02132 -196.11227 -539.39568 734.18783 0.00152 0.00000 0.00000 0.00000 - C 3.17845 3.85980 10.41873 -0.00200 0.03084 0.00627 301.62897 -32.01680 -131.03907 -0.00435 0.00000 0.00000 0.00000 - C 4.58059 3.79446 10.54728 0.02815 0.03402 0.00106 1144.00076 113.38363 209.49671 0.00582 0.00000 0.00000 0.00000 - C 1.82331 -0.14578 -0.45104 -0.06425 -0.03886 -0.00922 -270.46214 -276.30610 18.36285 0.01780 0.00000 0.00000 0.00000 - C 4.62090 -0.13307 -0.71965 0.01293 0.01266 0.00964 -444.46522 -527.93966 35.47075 0.02290 0.00000 0.00000 0.00000 - C 2.45930 1.04461 -0.55781 0.05670 0.07857 -0.00722 -327.56310 830.99735 -627.32566 -0.00801 0.00000 0.00000 0.00000 - C 3.94183 1.12972 -0.65275 -0.04490 -0.04433 -0.00510 -811.46611 -248.55140 -299.34996 -0.00578 0.00000 0.00000 0.00000 - C 6.76164 0.16845 10.66886 -0.02802 0.02418 -0.00741 650.24764 51.37046 -198.97291 0.00763 0.00000 0.00000 0.00000 - C 1.02410 0.15407 10.27050 0.01199 -0.01698 0.02340 219.46542 -244.85802 691.73505 -0.00256 0.00000 0.00000 0.00000 - C 7.48844 1.41130 10.71511 -0.03120 -0.00290 -0.04168 -605.92195 -258.29105 111.06044 -0.01830 0.00000 0.00000 0.00000 - C 0.33190 1.37498 10.37225 0.01516 0.00369 0.02312 269.17843 -346.35016 -935.19285 0.02409 0.00000 0.00000 0.00000 - C 1.76052 2.32376 -0.52693 0.02435 -0.02415 -0.00717 -74.94232 -234.54741 492.48156 0.00443 0.00000 0.00000 0.00000 - C 4.64692 2.32149 -0.63858 -0.00032 0.02574 -0.00961 -47.47956 530.92049 240.40057 -0.00264 0.00000 0.00000 0.00000 - C 2.46079 3.56291 -0.69812 0.04795 -0.02605 0.01137 -318.45902 393.36887 353.63375 -0.01013 0.00000 0.00000 0.00000 - C 3.93630 3.56849 -0.82796 -0.03145 -0.02350 0.02933 287.83868 185.96814 703.02086 -0.01824 0.00000 0.00000 0.00000 - C 6.75310 2.64041 10.61419 -0.02272 -0.01955 0.02484 289.19158 292.83918 -879.93254 -0.00439 0.00000 0.00000 0.00000 - C 1.07602 2.57546 10.39841 -0.03082 0.04578 -0.01241 17.46062 -173.93944 319.02205 -0.00939 0.00000 0.00000 0.00000 - C 7.40829 3.88107 10.55142 0.04591 -0.03392 -0.00465 -412.60127 870.02227 128.63867 0.02536 0.00000 0.00000 0.00000 - C 0.30844 3.82234 10.38517 0.02948 0.00720 0.00502 400.49932 211.47606 789.40876 -0.01939 0.00000 0.00000 0.00000 -32 -time= 712.000 (fs) Energy= -186.51457 (Hartree) Temperature= 322.070 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02163 -0.14886 -0.50932 0.03446 0.00139 0.00747 -166.53200 752.54015 391.39150 -0.02155 0.00000 0.00000 0.00000 - C 0.35041 -0.24204 -0.29883 0.03796 0.05919 0.00455 98.27286 -268.33045 -601.91053 0.00701 0.00000 0.00000 0.00000 - C 6.77170 1.11265 -0.40249 -0.01094 -0.06878 0.01324 117.36548 -892.36376 -436.72671 0.00200 0.00000 0.00000 0.00000 - C -0.33558 0.99714 -0.22154 0.00055 0.03705 -0.02995 -155.58170 266.83293 449.88309 -0.01371 0.00000 0.00000 0.00000 - C 2.45911 0.22143 10.39600 -0.00458 -0.04941 -0.02194 -381.50594 301.18705 35.97826 -0.00820 0.00000 0.00000 0.00000 - C 5.33784 0.11411 10.55693 -0.01810 0.01926 0.02104 291.83416 -314.61383 292.61403 -0.01274 0.00000 0.00000 0.00000 - C 3.15371 1.43010 10.38276 0.05467 -0.02253 0.02363 -595.59154 311.92882 -138.48164 0.00514 0.00000 0.00000 0.00000 - C 4.61327 1.35502 10.60357 -0.01521 0.00089 -0.01553 952.91672 -252.27660 545.91610 -0.01058 0.00000 0.00000 0.00000 - C 6.06772 2.30864 -0.45065 -0.01898 0.00435 -0.00811 -305.29635 360.40772 -601.88172 0.02065 0.00000 0.00000 0.00000 - C 0.37686 2.25359 -0.39085 -0.02527 0.00755 0.02769 -503.52024 -882.03904 -366.53464 -0.00161 0.00000 0.00000 0.00000 - C 6.75531 3.50718 -0.35033 -0.00851 0.04919 -0.01007 27.24523 -354.89652 -55.75374 -0.00109 0.00000 0.00000 0.00000 - C -0.34412 3.50965 -0.26894 -0.01018 -0.05092 -0.01521 -120.46841 333.06972 -370.78577 0.00837 0.00000 0.00000 0.00000 - C 2.49642 2.65392 10.37218 -0.03254 -0.01084 -0.00084 593.36949 -47.56838 -931.97965 0.02249 0.00000 0.00000 0.00000 - C 5.31153 2.58860 10.70101 0.01013 -0.00489 -0.02334 -188.61741 -585.60345 646.00373 0.00396 0.00000 0.00000 0.00000 - C 3.18139 3.86076 10.41767 0.00296 0.03258 0.00660 293.34917 95.50499 -105.15627 -0.00858 0.00000 0.00000 0.00000 - C 4.59319 3.79700 10.54941 0.01389 0.02912 0.00073 1260.38556 254.05689 213.84680 0.00489 0.00000 0.00000 0.00000 - C 1.81795 -0.15015 -0.45123 -0.05713 -0.02496 -0.01093 -536.10585 -436.96989 -19.81589 0.01516 0.00000 0.00000 0.00000 - C 4.61699 -0.13782 -0.71890 0.01516 0.02185 0.01058 -391.01371 -475.60857 75.28743 0.02299 0.00000 0.00000 0.00000 - C 2.45837 1.05616 -0.56438 0.05096 0.05803 -0.00413 -93.13971 1155.85976 -657.24630 -0.00630 0.00000 0.00000 0.00000 - C 3.93186 1.12540 -0.65596 -0.03476 -0.03433 -0.00466 -997.11561 -431.81813 -320.49196 -0.00884 0.00000 0.00000 0.00000 - C 6.76698 0.16996 10.66657 -0.03642 0.02567 -0.00573 534.38645 151.36338 -229.65997 0.01322 0.00000 0.00000 0.00000 - C 1.02679 0.15092 10.27838 0.01054 -0.01375 0.02083 269.04091 -315.04671 788.41780 0.00314 0.00000 0.00000 0.00000 - C 7.48109 1.40860 10.71450 -0.01707 0.00292 -0.04508 -734.90697 -270.29916 -61.32891 -0.01943 0.00000 0.00000 0.00000 - C 0.33521 1.37167 10.36386 0.00708 0.00708 0.02776 331.83663 -331.09478 -839.65817 0.01961 0.00000 0.00000 0.00000 - C 1.76078 2.32042 -0.52230 0.02001 -0.01737 -0.00918 25.72467 -334.38693 462.79089 0.00548 0.00000 0.00000 0.00000 - C 4.64643 2.32786 -0.63657 -0.00479 0.01364 -0.01015 -48.79836 637.35828 200.62641 -0.00397 0.00000 0.00000 0.00000 - C 2.45959 3.56576 -0.69411 0.04733 -0.03042 0.01156 -120.21283 285.66260 400.59355 -0.01083 0.00000 0.00000 0.00000 - C 3.93787 3.56938 -0.81971 -0.03574 -0.02553 0.02739 157.82037 88.78714 824.23893 -0.01374 0.00000 0.00000 0.00000 - C 6.75506 2.64253 10.60642 -0.02590 -0.02070 0.02786 195.26366 211.99371 -777.29892 -0.00604 0.00000 0.00000 0.00000 - C 1.07492 2.57561 10.40108 -0.02686 0.04452 -0.01434 -109.96310 15.33425 267.64865 -0.01060 0.00000 0.00000 0.00000 - C 7.40606 3.88837 10.55251 0.05434 -0.04376 -0.00592 -222.80521 729.76854 109.36317 0.02377 0.00000 0.00000 0.00000 - C 0.31366 3.82475 10.39327 0.02298 0.00382 0.00462 522.36359 241.26026 810.11044 -0.02004 0.00000 0.00000 0.00000 -32 -time= 713.000 (fs) Energy= -186.51816 (Hartree) Temperature= 342.971 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02139 -0.14128 -0.50510 0.03142 -0.00928 0.00551 -24.06935 758.27856 422.21722 -0.02017 0.00000 0.00000 0.00000 - C 0.35296 -0.24227 -0.30466 0.03276 0.05881 0.00667 255.22159 -23.59021 -583.15717 0.00850 0.00000 0.00000 0.00000 - C 6.77242 1.10088 -0.40631 -0.01617 -0.04979 0.01411 72.14056 -1176.70866 -382.03042 0.00169 0.00000 0.00000 0.00000 - C -0.33711 1.00134 -0.21828 0.00092 0.02681 -0.03190 -153.32000 420.03156 325.98046 -0.01253 0.00000 0.00000 0.00000 - C 2.45510 0.22240 10.39546 0.00278 -0.04995 -0.02038 -400.45924 96.90555 -54.78436 -0.00651 0.00000 0.00000 0.00000 - C 5.34001 0.11176 10.56073 -0.01291 0.02230 0.02061 216.99667 -234.96636 379.56156 -0.01014 0.00000 0.00000 0.00000 - C 3.15001 1.43229 10.38236 0.06178 -0.02753 0.02366 -369.57888 218.77406 -40.85631 0.00368 0.00000 0.00000 0.00000 - C 4.62217 1.35253 10.60839 -0.02685 0.00006 -0.01698 890.04020 -248.57093 481.66998 -0.01234 0.00000 0.00000 0.00000 - C 6.06389 2.31243 -0.45701 -0.01309 -0.00527 -0.00624 -383.75852 378.40200 -635.48688 0.01840 0.00000 0.00000 0.00000 - C 0.37078 2.24508 -0.39337 -0.01905 0.01773 0.02798 -608.00287 -850.82032 -252.08994 -0.00264 0.00000 0.00000 0.00000 - C 6.75523 3.50566 -0.35131 -0.00977 0.05276 -0.01028 -7.93388 -151.51576 -97.46387 0.00021 0.00000 0.00000 0.00000 - C -0.34574 3.51087 -0.27327 -0.00866 -0.05434 -0.01515 -162.54607 122.56803 -433.71128 0.00727 0.00000 0.00000 0.00000 - C 2.50101 2.65300 10.36283 -0.03671 -0.00502 0.00181 458.82505 -92.35836 -935.51691 0.02403 0.00000 0.00000 0.00000 - C 5.31006 2.58254 10.70651 0.01725 0.00253 -0.02512 -146.76062 -605.81979 549.45706 0.00588 0.00000 0.00000 0.00000 - C 3.18444 3.86306 10.41689 0.00704 0.03144 0.00667 305.57411 230.19976 -77.92048 -0.01227 0.00000 0.00000 0.00000 - C 4.60637 3.80075 10.55158 -0.00053 0.02270 0.00051 1317.80341 374.45899 216.81639 0.00356 0.00000 0.00000 0.00000 - C 1.81022 -0.15555 -0.45189 -0.04596 -0.00950 -0.01303 -772.32242 -540.16405 -65.05562 0.01153 0.00000 0.00000 0.00000 - C 4.61371 -0.14167 -0.71771 0.01635 0.02896 0.01135 -328.33297 -385.24439 118.96435 0.02129 0.00000 0.00000 0.00000 - C 2.45955 1.07012 -0.57112 0.04224 0.03301 -0.00082 117.54133 1395.80185 -674.37416 -0.00388 0.00000 0.00000 0.00000 - C 3.92045 1.11966 -0.65936 -0.02206 -0.02278 -0.00408 -1140.83252 -573.73152 -339.80108 -0.01115 0.00000 0.00000 0.00000 - C 6.77082 0.17254 10.66403 -0.04229 0.02362 -0.00439 383.80402 257.52580 -253.41645 0.01787 0.00000 0.00000 0.00000 - C 1.02991 0.14720 10.28713 0.00867 -0.00911 0.01804 312.61945 -371.90502 874.47169 0.00852 0.00000 0.00000 0.00000 - C 7.47304 1.40601 10.71202 -0.00303 0.00853 -0.04761 -805.48157 -258.20762 -247.76850 -0.01944 0.00000 0.00000 0.00000 - C 0.33883 1.36865 10.35661 -0.00076 0.01028 0.03182 361.11572 -301.81053 -724.93461 0.01405 0.00000 0.00000 0.00000 - C 1.76186 2.31636 -0.51805 0.01453 -0.00898 -0.01077 108.44491 -406.20785 424.78385 0.00630 0.00000 0.00000 0.00000 - C 4.64575 2.33480 -0.63499 -0.00938 0.00049 -0.01051 -68.61608 693.77695 158.58655 -0.00501 0.00000 0.00000 0.00000 - C 2.46035 3.56736 -0.68963 0.04360 -0.03327 0.01208 75.46962 159.89266 448.35024 -0.01110 0.00000 0.00000 0.00000 - C 3.93797 3.56921 -0.81034 -0.03757 -0.02537 0.02523 10.03988 -16.76949 937.41316 -0.00870 0.00000 0.00000 0.00000 - C 6.75594 2.64380 10.59980 -0.02737 -0.02074 0.03009 88.16981 126.41886 -662.17414 -0.00715 0.00000 0.00000 0.00000 - C 1.07271 2.57760 10.40316 -0.02180 0.04089 -0.01608 -221.01765 199.42068 208.30849 -0.01114 0.00000 0.00000 0.00000 - C 7.40608 3.89386 10.55336 0.05899 -0.05040 -0.00656 1.86744 548.86714 84.81698 0.02067 0.00000 0.00000 0.00000 - C 0.31983 3.82732 10.40156 0.01562 0.00046 0.00407 617.35886 257.06839 829.14421 -0.01927 0.00000 0.00000 0.00000 -32 -time= 714.000 (fs) Energy= -186.52186 (Hartree) Temperature= 367.703 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02245 -0.13408 -0.50065 0.02597 -0.02019 0.00333 105.85573 719.88759 444.96467 -0.01749 0.00000 0.00000 0.00000 - C 0.35687 -0.24008 -0.31022 0.02434 0.05387 0.00851 390.65549 219.56049 -555.62016 0.00947 0.00000 0.00000 0.00000 - C 6.77247 1.08705 -0.40955 -0.01967 -0.02792 0.01476 5.26447 -1382.55828 -323.71862 0.00166 0.00000 0.00000 0.00000 - C -0.33861 1.00665 -0.21634 0.00071 0.01539 -0.03311 -149.51909 530.87336 194.04503 -0.01077 0.00000 0.00000 0.00000 - C 2.45121 0.22131 10.39407 0.01115 -0.04797 -0.01835 -388.96569 -109.63545 -139.07439 -0.00454 0.00000 0.00000 0.00000 - C 5.34165 0.11034 10.56538 -0.00747 0.02490 0.01981 163.63009 -142.77057 464.72121 -0.00663 0.00000 0.00000 0.00000 - C 3.14887 1.43334 10.38292 0.06453 -0.03123 0.02310 -114.12724 104.95893 56.92982 0.00188 0.00000 0.00000 0.00000 - C 4.62996 1.35005 10.61250 -0.03671 -0.00015 -0.01796 779.04309 -248.32611 411.44148 -0.01326 0.00000 0.00000 0.00000 - C 6.05951 2.31599 -0.46362 -0.00706 -0.01360 -0.00433 -437.89690 356.59323 -661.34085 0.01484 0.00000 0.00000 0.00000 - C 0.36392 2.23731 -0.39474 -0.01146 0.02759 0.02743 -686.76161 -777.52371 -136.43356 -0.00313 0.00000 0.00000 0.00000 - C 6.75474 3.50633 -0.35271 -0.01056 0.05241 -0.01039 -48.34183 66.60357 -139.99061 0.00156 0.00000 0.00000 0.00000 - C -0.34773 3.50985 -0.27824 -0.00586 -0.05226 -0.01474 -198.33586 -102.09258 -496.38461 0.00534 0.00000 0.00000 0.00000 - C 2.50408 2.65187 10.35354 -0.03796 0.00060 0.00463 307.03336 -113.12683 -928.07374 0.02413 0.00000 0.00000 0.00000 - C 5.30931 2.57659 10.71096 0.02264 0.01051 -0.02658 -75.44375 -595.36855 445.54662 0.00717 0.00000 0.00000 0.00000 - C 3.18779 3.86666 10.41639 0.00980 0.02757 0.00641 334.66838 360.18456 -50.39782 -0.01521 0.00000 0.00000 0.00000 - C 4.61953 3.80543 10.55377 -0.01426 0.01510 0.00040 1315.61793 468.31590 218.88883 0.00192 0.00000 0.00000 0.00000 - C 1.80060 -0.16135 -0.45308 -0.03165 0.00507 -0.01536 -962.35069 -579.44208 -118.98789 0.00744 0.00000 0.00000 0.00000 - C 4.61110 -0.14433 -0.71605 0.01626 0.03337 0.01193 -260.74563 -265.53007 165.85415 0.01782 0.00000 0.00000 0.00000 - C 2.46247 1.08545 -0.57790 0.03142 0.00618 0.00240 292.20234 1532.28623 -677.80544 -0.00061 0.00000 0.00000 0.00000 - C 3.90813 1.11298 -0.66292 -0.00731 -0.01082 -0.00344 -1232.03672 -667.93267 -356.71070 -0.01253 0.00000 0.00000 0.00000 - C 6.77291 0.17609 10.66132 -0.04488 0.01781 -0.00342 208.95513 355.17881 -271.61516 0.02125 0.00000 0.00000 0.00000 - C 1.03340 0.14311 10.29662 0.00638 -0.00322 0.01510 348.46544 -409.58080 949.00565 0.01323 0.00000 0.00000 0.00000 - C 7.46486 1.40378 10.70757 0.00999 0.01347 -0.04913 -818.02677 -222.94088 -444.67526 -0.01824 0.00000 0.00000 0.00000 - C 0.34241 1.36606 10.35067 -0.00761 0.01308 0.03511 357.99375 -259.30761 -593.41023 0.00777 0.00000 0.00000 0.00000 - C 1.76355 2.31192 -0.51425 0.00834 0.00059 -0.01195 168.50611 -443.35264 380.19527 0.00679 0.00000 0.00000 0.00000 - C 4.64467 2.34176 -0.63384 -0.01342 -0.01265 -0.01064 -107.38927 695.80765 115.10466 -0.00563 0.00000 0.00000 0.00000 - C 2.46290 3.56758 -0.68465 0.03697 -0.03426 0.01289 255.74547 22.34001 498.26862 -0.01129 0.00000 0.00000 0.00000 - C 3.93652 3.56799 -0.79992 -0.03688 -0.02285 0.02291 -145.27787 -121.65978 1041.70110 -0.00347 0.00000 0.00000 0.00000 - C 6.75569 2.64420 10.59442 -0.02687 -0.01977 0.03157 -24.99253 40.64724 -537.79450 -0.00761 0.00000 0.00000 0.00000 - C 1.06960 2.58129 10.40458 -0.01589 0.03510 -0.01756 -311.13233 368.48380 141.77172 -0.01102 0.00000 0.00000 0.00000 - C 7.40853 3.89726 10.55394 0.05932 -0.05306 -0.00656 245.75968 340.46211 57.65060 0.01620 0.00000 0.00000 0.00000 - C 0.32665 3.82991 10.41002 0.00781 -0.00268 0.00338 681.94730 258.96514 845.94409 -0.01705 0.00000 0.00000 0.00000 -32 -time= 715.000 (fs) Energy= -186.52480 (Hartree) Temperature= 390.173 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02458 -0.12771 -0.49606 0.01825 -0.03108 0.00095 213.19964 636.40345 458.69934 -0.01364 0.00000 0.00000 0.00000 - C 0.36178 -0.23565 -0.31542 0.01312 0.04517 0.01001 491.27583 442.28465 -520.45285 0.00997 0.00000 0.00000 0.00000 - C 6.77171 1.07207 -0.41218 -0.02071 -0.00440 0.01514 -76.07337 -1497.99621 -262.73224 0.00201 0.00000 0.00000 0.00000 - C -0.34007 1.01260 -0.21577 -0.00024 0.00350 -0.03363 -146.60343 594.52395 57.13367 -0.00868 0.00000 0.00000 0.00000 - C 2.44778 0.21823 10.39192 0.01996 -0.04362 -0.01595 -342.89176 -307.97228 -214.95855 -0.00230 0.00000 0.00000 0.00000 - C 5.34298 0.10994 10.57084 -0.00239 0.02685 0.01864 132.71548 -39.80395 546.61978 -0.00232 0.00000 0.00000 0.00000 - C 3.15040 1.43309 10.38445 0.06305 -0.03303 0.02191 152.66530 -24.15142 152.43882 -0.00020 0.00000 0.00000 0.00000 - C 4.63623 1.34756 10.61587 -0.04436 0.00055 -0.01843 627.26992 -248.94336 337.15566 -0.01343 0.00000 0.00000 0.00000 - C 6.05484 2.31900 -0.47041 -0.00144 -0.01991 -0.00237 -467.08649 300.34948 -679.27504 0.01018 0.00000 0.00000 0.00000 - C 0.35657 2.23068 -0.39497 -0.00306 0.03675 0.02611 -734.13496 -663.44133 -23.04721 -0.00301 0.00000 0.00000 0.00000 - C 6.75382 3.50916 -0.35454 -0.01092 0.04817 -0.01044 -92.01665 283.30606 -182.95984 0.00268 0.00000 0.00000 0.00000 - C -0.34995 3.50667 -0.28381 -0.00227 -0.04534 -0.01396 -222.55930 -318.16316 -557.35177 0.00269 0.00000 0.00000 0.00000 - C 2.50558 2.65076 10.34446 -0.03629 0.00523 0.00760 150.06997 -110.63758 -908.94353 0.02270 0.00000 0.00000 0.00000 - C 5.30949 2.57107 10.71432 0.02586 0.01842 -0.02767 18.16521 -551.89954 335.64725 0.00775 0.00000 0.00000 0.00000 - C 3.19154 3.87140 10.41615 0.01109 0.02122 0.00584 375.19217 474.16186 -23.89653 -0.01724 0.00000 0.00000 0.00000 - C 4.63209 3.81074 10.55598 -0.02655 0.00681 0.00039 1256.63274 530.75164 220.51021 0.00007 0.00000 0.00000 0.00000 - C 1.78967 -0.16693 -0.45490 -0.01501 0.01720 -0.01767 -1093.23482 -558.48040 -182.50840 0.00337 0.00000 0.00000 0.00000 - C 4.60916 -0.14561 -0.71390 0.01491 0.03481 0.01235 -193.52033 -127.56753 215.14767 0.01279 0.00000 0.00000 0.00000 - C 2.46669 1.10102 -0.58458 0.01916 -0.02004 0.00535 422.10146 1557.85015 -667.88315 0.00339 0.00000 0.00000 0.00000 - C 3.89551 1.10586 -0.66663 0.00880 0.00058 -0.00280 -1262.28678 -712.68575 -370.96822 -0.01287 0.00000 0.00000 0.00000 - C 6.77314 0.18038 10.65846 -0.04377 0.00879 -0.00279 23.39727 428.81401 -285.79469 0.02320 0.00000 0.00000 0.00000 - C 1.03715 0.13888 10.30673 0.00373 0.00354 0.01209 374.81454 -422.90127 1011.43465 0.01696 0.00000 0.00000 0.00000 - C 7.45709 1.40211 10.70109 0.02128 0.01738 -0.04948 -776.72127 -167.23459 -647.80560 -0.01592 0.00000 0.00000 0.00000 - C 0.34567 1.36401 10.34619 -0.01317 0.01546 0.03752 326.50895 -205.23015 -448.27149 0.00121 0.00000 0.00000 0.00000 - C 1.76558 2.30751 -0.51094 0.00190 0.01067 -0.01261 202.96083 -440.90745 330.76882 0.00690 0.00000 0.00000 0.00000 - C 4.64304 2.34819 -0.63313 -0.01645 -0.02490 -0.01056 -162.88681 643.52302 71.09445 -0.00579 0.00000 0.00000 0.00000 - C 2.46699 3.56639 -0.67913 0.02775 -0.03317 0.01387 408.58632 -119.29471 551.53628 -0.01162 0.00000 0.00000 0.00000 - C 3.93354 3.56583 -0.78856 -0.03376 -0.01807 0.02044 -297.78759 -216.14336 1136.39438 0.00162 0.00000 0.00000 0.00000 - C 6.75433 2.64379 10.59035 -0.02437 -0.01785 0.03218 -136.10798 -41.07115 -407.28051 -0.00737 0.00000 0.00000 0.00000 - C 1.06583 2.58643 10.40527 -0.00935 0.02739 -0.01870 -376.85808 513.60215 69.14880 -0.01027 0.00000 0.00000 0.00000 - C 7.41344 3.89847 10.55424 0.05531 -0.05166 -0.00588 491.00313 121.08283 30.50095 0.01062 0.00000 0.00000 0.00000 - C 0.33380 3.83239 10.41862 -0.00010 -0.00542 0.00250 714.21088 247.87196 859.89890 -0.01347 0.00000 0.00000 0.00000 -32 -time= 716.000 (fs) Energy= -186.52639 (Hartree) Temperature= 405.419 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02747 -0.12263 -0.49144 0.00874 -0.04143 -0.00149 288.65130 507.91682 462.63046 -0.00885 0.00000 0.00000 0.00000 - C 0.36724 -0.22936 -0.32021 -0.00004 0.03395 0.01113 545.53796 629.06242 -479.04588 0.01012 0.00000 0.00000 0.00000 - C 6.77009 1.05691 -0.41418 -0.01908 0.01946 0.01529 -161.67841 -1516.18999 -200.11328 0.00272 0.00000 0.00000 0.00000 - C -0.34155 1.01869 -0.21659 -0.00186 -0.00801 -0.03351 -147.58138 608.99257 -81.90069 -0.00654 0.00000 0.00000 0.00000 - C 2.44518 0.21334 10.38911 0.02856 -0.03726 -0.01326 -260.36014 -488.32501 -280.87883 0.00020 0.00000 0.00000 0.00000 - C 5.34420 0.11065 10.57708 0.00175 0.02782 0.01721 122.84710 71.19057 623.70721 0.00258 0.00000 0.00000 0.00000 - C 3.15453 1.43149 10.38688 0.05772 -0.03260 0.02014 413.35593 -160.73342 243.03981 -0.00245 0.00000 0.00000 0.00000 - C 4.64067 1.34509 10.61848 -0.04949 0.00230 -0.01836 443.84348 -246.67107 260.95996 -0.01298 0.00000 0.00000 0.00000 - C 6.05011 2.32118 -0.47731 0.00340 -0.02381 -0.00044 -473.02020 218.01659 -689.07812 0.00473 0.00000 0.00000 0.00000 - C 0.34911 2.22556 -0.39412 0.00550 0.04460 0.02412 -746.77962 -511.49079 84.89559 -0.00231 0.00000 0.00000 0.00000 - C 6.75245 3.51399 -0.35680 -0.01081 0.04038 -0.01049 -137.17979 482.47548 -226.10629 0.00336 0.00000 0.00000 0.00000 - C -0.35227 3.50162 -0.28996 0.00139 -0.03466 -0.01280 -231.96068 -505.61694 -615.06764 -0.00037 0.00000 0.00000 0.00000 - C 2.50558 2.64987 10.33568 -0.03187 0.00831 0.01069 0.03798 -89.01449 -877.52116 0.01974 0.00000 0.00000 0.00000 - C 5.31074 2.56631 10.71653 0.02659 0.02554 -0.02840 125.09859 -475.75352 221.23161 0.00763 0.00000 0.00000 0.00000 - C 3.19575 3.87702 10.41615 0.01100 0.01290 0.00498 421.03215 561.90125 0.27160 -0.01822 0.00000 0.00000 0.00000 - C 4.64356 3.81633 10.55820 -0.03679 -0.00147 0.00050 1146.86462 558.91871 222.11020 -0.00193 0.00000 0.00000 0.00000 - C 1.77811 -0.17181 -0.45746 0.00315 0.02611 -0.01978 -1155.31060 -487.37815 -255.56885 -0.00038 0.00000 0.00000 0.00000 - C 4.60784 -0.14544 -0.71124 0.01241 0.03329 0.01265 -131.88497 16.35953 266.21700 0.00661 0.00000 0.00000 0.00000 - C 2.47170 1.11577 -0.59104 0.00607 -0.04373 0.00786 501.33881 1474.97718 -645.77440 0.00780 0.00000 0.00000 0.00000 - C 3.88325 1.09875 -0.67046 0.02549 0.01074 -0.00216 -1225.90517 -710.27624 -382.53737 -0.01216 0.00000 0.00000 0.00000 - C 6.77157 0.18503 10.65548 -0.03896 -0.00223 -0.00244 -157.56548 465.16410 -297.32291 0.02367 0.00000 0.00000 0.00000 - C 1.04105 0.13479 10.31735 0.00094 0.01077 0.00912 390.25834 -408.25472 1061.43435 0.01948 0.00000 0.00000 0.00000 - C 7.45020 1.40116 10.69257 0.03030 0.01979 -0.04868 -688.74902 -95.39263 -852.36270 -0.01269 0.00000 0.00000 0.00000 - C 0.34839 1.36260 10.34326 -0.01713 0.01725 0.03896 272.06478 -141.29105 -293.14060 -0.00526 0.00000 0.00000 0.00000 - C 1.76768 2.30355 -0.50816 -0.00419 0.02031 -0.01281 210.81698 -396.78835 278.62237 0.00659 0.00000 0.00000 0.00000 - C 4.64074 2.35360 -0.63285 -0.01816 -0.03558 -0.01025 -230.88262 540.55539 27.44942 -0.00557 0.00000 0.00000 0.00000 - C 2.47222 3.56383 -0.67304 0.01638 -0.03011 0.01488 523.33826 -256.43904 608.89667 -0.01210 0.00000 0.00000 0.00000 - C 3.92917 3.56292 -0.77635 -0.02827 -0.01150 0.01784 -437.36583 -290.85010 1220.91343 0.00634 0.00000 0.00000 0.00000 - C 6.75196 2.64264 10.58760 -0.01991 -0.01507 0.03191 -236.84455 -114.89253 -274.21887 -0.00641 0.00000 0.00000 0.00000 - C 1.06168 2.59269 10.40519 -0.00241 0.01818 -0.01951 -415.50506 626.86350 -8.18064 -0.00895 0.00000 0.00000 0.00000 - C 7.42064 3.89755 10.55430 0.04720 -0.04674 -0.00467 719.68681 -92.50795 6.19432 0.00433 0.00000 0.00000 0.00000 - C 0.34093 3.83464 10.42732 -0.00757 -0.00743 0.00144 713.80044 225.47185 870.24425 -0.00874 0.00000 0.00000 0.00000 -32 -time= 717.000 (fs) Energy= -186.52651 (Hartree) Temperature= 410.935 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03071 -0.11927 -0.48687 -0.00183 -0.05039 -0.00392 324.76161 336.62817 456.52104 -0.00346 0.00000 0.00000 0.00000 - C 0.37269 -0.22167 -0.32454 -0.01389 0.02143 0.01176 545.37078 769.41133 -432.99144 0.01006 0.00000 0.00000 0.00000 - C 6.76769 1.04256 -0.41555 -0.01522 0.04232 0.01519 -240.56486 -1435.75754 -136.84947 0.00364 0.00000 0.00000 0.00000 - C -0.34310 1.02445 -0.21879 -0.00397 -0.01824 -0.03284 -155.28016 575.85285 -220.42243 -0.00456 0.00000 0.00000 0.00000 - C 2.44376 0.20692 10.38575 0.03621 -0.02925 -0.01038 -142.27556 -642.38045 -335.65429 0.00286 0.00000 0.00000 0.00000 - C 5.34551 0.11251 10.58403 0.00444 0.02748 0.01545 130.09180 186.19807 694.90675 0.00775 0.00000 0.00000 0.00000 - C 3.16105 1.42853 10.39014 0.04902 -0.02987 0.01776 652.00540 -295.52890 326.34833 -0.00473 0.00000 0.00000 0.00000 - C 4.64306 1.34272 10.62033 -0.05165 0.00522 -0.01778 239.23587 -237.18005 185.07504 -0.01203 0.00000 0.00000 0.00000 - C 6.04552 2.32237 -0.48421 0.00716 -0.02537 0.00149 -458.96463 119.56546 -690.84505 -0.00112 0.00000 0.00000 0.00000 - C 0.34187 2.22229 -0.39227 0.01362 0.05045 0.02164 -724.06271 -327.10792 184.67714 -0.00116 0.00000 0.00000 0.00000 - C 6.75063 3.52048 -0.35949 -0.01019 0.02946 -0.01050 -181.88887 649.40065 -269.41488 0.00356 0.00000 0.00000 0.00000 - C -0.35453 3.49513 -0.29664 0.00446 -0.02144 -0.01126 -226.20384 -648.91486 -667.92841 -0.00353 0.00000 0.00000 0.00000 - C 2.50426 2.64932 10.32735 -0.02523 0.00951 0.01391 -131.72874 -54.67931 -833.27187 0.01538 0.00000 0.00000 0.00000 - C 5.31309 2.56261 10.71757 0.02472 0.03133 -0.02874 235.04349 -370.17267 103.83690 0.00688 0.00000 0.00000 0.00000 - C 3.20042 3.88317 10.41636 0.00978 0.00304 0.00386 466.50062 615.23038 20.91315 -0.01805 0.00000 0.00000 0.00000 - C 4.65351 3.82186 10.56044 -0.04459 -0.00900 0.00068 994.72731 552.84815 224.22152 -0.00399 0.00000 0.00000 0.00000 - C 1.76669 -0.17560 -0.46083 0.02178 0.03182 -0.02145 -1142.27594 -379.41768 -337.30843 -0.00359 0.00000 0.00000 0.00000 - C 4.60704 -0.14390 -0.70805 0.00908 0.02908 0.01283 -80.57189 153.97472 318.56097 -0.00018 0.00000 0.00000 0.00000 - C 2.47697 1.12872 -0.59717 -0.00738 -0.06341 0.00988 526.40751 1294.16049 -613.23057 0.01209 0.00000 0.00000 0.00000 - C 3.87204 1.09209 -0.67437 0.04163 0.01919 -0.00154 -1120.52429 -665.88469 -391.43767 -0.01045 0.00000 0.00000 0.00000 - C 6.76838 0.18959 10.65241 -0.03078 -0.01362 -0.00226 -318.64854 455.94633 -307.38802 0.02278 0.00000 0.00000 0.00000 - C 1.04499 0.13116 10.32834 -0.00176 0.01789 0.00629 394.11732 -363.74463 1099.16744 0.02061 0.00000 0.00000 0.00000 - C 7.44457 1.40102 10.68203 0.03669 0.02029 -0.04666 -563.47450 -13.57925 -1053.59293 -0.00885 0.00000 0.00000 0.00000 - C 0.35040 1.36190 10.34194 -0.01945 0.01847 0.03941 201.22318 -69.96689 -132.02479 -0.01123 0.00000 0.00000 0.00000 - C 1.76962 2.30042 -0.50590 -0.00943 0.02839 -0.01253 193.47476 -312.80658 225.71287 0.00586 0.00000 0.00000 0.00000 - C 4.63768 2.35753 -0.63300 -0.01853 -0.04409 -0.00972 -305.98926 393.44740 -14.86858 -0.00510 0.00000 0.00000 0.00000 - C 2.47813 3.56002 -0.66634 0.00354 -0.02530 0.01574 591.06335 -380.92861 670.44884 -0.01253 0.00000 0.00000 0.00000 - C 3.92363 3.55954 -0.76340 -0.02084 -0.00396 0.01518 -554.27567 -338.40302 1294.73550 0.01047 0.00000 0.00000 0.00000 - C 6.74877 2.64087 10.58618 -0.01365 -0.01166 0.03074 -319.17171 -177.22839 -142.25212 -0.00480 0.00000 0.00000 0.00000 - C 1.05742 2.59971 10.40430 0.00471 0.00801 -0.01990 -425.46719 702.03448 -88.79798 -0.00719 0.00000 0.00000 0.00000 - C 7.42979 3.89469 10.55417 0.03572 -0.03924 -0.00305 914.84122 -285.75212 -13.07481 -0.00222 0.00000 0.00000 0.00000 - C 0.34776 3.83659 10.43608 -0.01425 -0.00851 0.00020 682.50413 194.73504 876.22826 -0.00317 0.00000 0.00000 0.00000 -32 -time= 718.000 (fs) Energy= -186.52553 (Hartree) Temperature= 407.551 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03389 -0.11798 -0.48247 -0.01245 -0.05669 -0.00619 317.20573 128.28955 440.36772 0.00210 0.00000 0.00000 0.00000 - C 0.37757 -0.21309 -0.32838 -0.02709 0.00888 0.01185 487.94925 858.02190 -384.32229 0.00987 0.00000 0.00000 0.00000 - C 6.76465 1.02995 -0.41629 -0.01000 0.06254 0.01472 -303.47380 -1260.80171 -73.99618 0.00455 0.00000 0.00000 0.00000 - C -0.34482 1.02945 -0.22235 -0.00620 -0.02624 -0.03175 -171.70458 500.43172 -356.11801 -0.00291 0.00000 0.00000 0.00000 - C 2.44383 0.19929 10.38197 0.04211 -0.02005 -0.00738 7.43636 -763.31160 -378.50038 0.00558 0.00000 0.00000 0.00000 - C 5.34699 0.11551 10.59162 0.00525 0.02559 0.01345 148.46079 299.82579 758.86743 0.01280 0.00000 0.00000 0.00000 - C 3.16960 1.42434 10.39414 0.03754 -0.02522 0.01479 854.70333 -419.01455 399.85237 -0.00689 0.00000 0.00000 0.00000 - C 4.64332 1.34056 10.62145 -0.05056 0.00912 -0.01670 25.69372 -215.61762 111.62162 -0.01066 0.00000 0.00000 0.00000 - C 6.04122 2.32252 -0.49106 0.00978 -0.02495 0.00334 -429.34051 14.68650 -684.60699 -0.00695 0.00000 0.00000 0.00000 - C 0.33519 2.22110 -0.38953 0.02090 0.05360 0.01881 -667.73074 -118.54510 274.23391 0.00023 0.00000 0.00000 0.00000 - C 6.74839 3.52819 -0.36262 -0.00895 0.01620 -0.01048 -224.02340 771.17948 -312.74249 0.00337 0.00000 0.00000 0.00000 - C -0.35661 3.48775 -0.30378 0.00632 -0.00679 -0.00934 -207.77093 -737.56292 -714.43760 -0.00643 0.00000 0.00000 0.00000 - C 2.50190 2.64917 10.31959 -0.01698 0.00894 0.01709 -236.04555 -15.35722 -775.70120 0.00984 0.00000 0.00000 0.00000 - C 5.31646 2.56020 10.71742 0.02026 0.03534 -0.02864 337.24465 -240.63017 -14.93972 0.00563 0.00000 0.00000 0.00000 - C 3.20549 3.88945 10.41673 0.00765 -0.00776 0.00255 506.94069 627.81369 36.92059 -0.01673 0.00000 0.00000 0.00000 - C 4.66161 3.82701 10.56271 -0.04956 -0.01512 0.00094 810.38011 515.61739 227.09775 -0.00606 0.00000 0.00000 0.00000 - C 1.75617 -0.17808 -0.46509 0.03951 0.03473 -0.02249 -1052.19985 -247.85312 -425.93290 -0.00617 0.00000 0.00000 0.00000 - C 4.60661 -0.14116 -0.70434 0.00540 0.02266 0.01295 -43.01800 274.19285 371.66676 -0.00695 0.00000 0.00000 0.00000 - C 2.48193 1.13903 -0.60289 -0.02043 -0.07810 0.01143 495.88852 1031.97489 -572.30750 0.01565 0.00000 0.00000 0.00000 - C 3.86256 1.08623 -0.67835 0.05597 0.02586 -0.00090 -948.37799 -586.54966 -397.72210 -0.00785 0.00000 0.00000 0.00000 - C 6.76392 0.19358 10.64924 -0.01978 -0.02387 -0.00215 -445.88331 399.61520 -316.65969 0.02076 0.00000 0.00000 0.00000 - C 1.04886 0.12826 10.33959 -0.00402 0.02435 0.00368 386.86004 -289.76467 1125.25134 0.02027 0.00000 0.00000 0.00000 - C 7.44045 1.40173 10.66957 0.04017 0.01866 -0.04354 -411.78701 70.30499 -1246.43076 -0.00477 0.00000 0.00000 0.00000 - C 0.35161 1.36196 10.34225 -0.02009 0.01907 0.03890 120.83583 6.37637 30.98687 -0.01636 0.00000 0.00000 0.00000 - C 1.77116 2.29846 -0.50416 -0.01338 0.03386 -0.01189 154.49056 -195.41129 173.98090 0.00477 0.00000 0.00000 0.00000 - C 4.63385 2.35964 -0.63355 -0.01761 -0.05002 -0.00905 -382.59597 211.15550 -55.00286 -0.00449 0.00000 0.00000 0.00000 - C 2.48419 3.55516 -0.65898 -0.00994 -0.01911 0.01628 605.72003 -485.53306 735.59959 -0.01260 0.00000 0.00000 0.00000 - C 3.91722 3.55599 -0.74983 -0.01180 0.00356 0.01250 -640.41060 -354.77064 1357.57056 0.01381 0.00000 0.00000 0.00000 - C 6.74501 2.63862 10.58603 -0.00587 -0.00775 0.02877 -375.57790 -225.43431 -15.09576 -0.00264 0.00000 0.00000 0.00000 - C 1.05336 2.60707 10.40259 0.01170 -0.00251 -0.01981 -405.99788 735.14108 -171.00943 -0.00512 0.00000 0.00000 0.00000 - C 7.44041 3.89021 10.55392 0.02172 -0.03030 -0.00114 1062.53688 -448.01180 -25.61410 -0.00854 0.00000 0.00000 0.00000 - C 0.35399 3.83819 10.44485 -0.01956 -0.00850 -0.00118 623.59154 159.54256 877.12256 0.00289 0.00000 0.00000 0.00000 -32 -time= 719.000 (fs) Energy= -186.52433 (Hartree) Temperature= 399.575 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03654 -0.11905 -0.47832 -0.02197 -0.05898 -0.00819 265.74829 -106.08667 414.82870 0.00734 0.00000 0.00000 0.00000 - C 0.38133 -0.20414 -0.33174 -0.03811 -0.00293 0.01138 375.96228 894.74585 -335.24881 0.00955 0.00000 0.00000 0.00000 - C 6.76120 1.01992 -0.41642 -0.00471 0.07833 0.01385 -344.82838 -1002.23797 -13.05847 0.00516 0.00000 0.00000 0.00000 - C -0.34679 1.03337 -0.22723 -0.00810 -0.03123 -0.03032 -197.34376 391.92973 -487.31592 -0.00159 0.00000 0.00000 0.00000 - C 2.44565 0.19082 10.37788 0.04560 -0.01001 -0.00432 181.52476 -846.21935 -408.94299 0.00816 0.00000 0.00000 0.00000 - C 5.34869 0.11957 10.59976 0.00399 0.02205 0.01123 170.17729 405.61597 814.56124 0.01733 0.00000 0.00000 0.00000 - C 3.17970 1.41911 10.39875 0.02394 -0.01916 0.01130 1009.90719 -523.29351 461.06440 -0.00876 0.00000 0.00000 0.00000 - C 4.64149 1.33879 10.62187 -0.04604 0.01370 -0.01514 -183.35566 -177.92074 42.65181 -0.00891 0.00000 0.00000 0.00000 - C 6.03733 2.32164 -0.49777 0.01126 -0.02305 0.00512 -388.90510 -88.47078 -670.71655 -0.01235 0.00000 0.00000 0.00000 - C 0.32937 2.22213 -0.38601 0.02683 0.05348 0.01580 -581.33129 103.05442 352.08749 0.00162 0.00000 0.00000 0.00000 - C 6.74578 3.53657 -0.36618 -0.00711 0.00132 -0.01039 -261.03334 838.15288 -356.01519 0.00301 0.00000 0.00000 0.00000 - C -0.35843 3.48009 -0.31131 0.00679 0.00839 -0.00708 -181.64333 -765.63717 -752.98059 -0.00871 0.00000 0.00000 0.00000 - C 2.49884 2.64938 10.31254 -0.00785 0.00690 0.02017 -306.24759 21.62840 -704.96674 0.00342 0.00000 0.00000 0.00000 - C 5.32067 2.55926 10.71609 0.01355 0.03738 -0.02814 421.01395 -94.50719 -133.28352 0.00402 0.00000 0.00000 0.00000 - C 3.21087 3.89541 10.41721 0.00493 -0.01898 0.00114 538.56022 595.73456 47.54577 -0.01433 0.00000 0.00000 0.00000 - C 4.66767 3.83154 10.56502 -0.05155 -0.01927 0.00130 605.48668 453.11110 231.05989 -0.00804 0.00000 0.00000 0.00000 - C 1.74728 -0.17912 -0.47028 0.05472 0.03553 -0.02271 -888.85308 -104.24760 -518.85353 -0.00816 0.00000 0.00000 0.00000 - C 4.60640 -0.13748 -0.70008 0.00176 0.01456 0.01299 -20.69441 367.89849 425.30250 -0.01309 0.00000 0.00000 0.00000 - C 2.48604 1.14613 -0.60814 -0.03220 -0.08735 0.01254 411.41704 709.08546 -524.96628 0.01794 0.00000 0.00000 0.00000 - C 3.85539 1.08143 -0.68236 0.06705 0.03078 -0.00020 -716.97334 -479.60927 -401.37870 -0.00460 0.00000 0.00000 0.00000 - C 6.75864 0.19659 10.64599 -0.00679 -0.03169 -0.00212 -527.67936 300.93692 -325.48071 0.01783 0.00000 0.00000 0.00000 - C 1.05256 0.12637 10.35100 -0.00560 0.02961 0.00129 370.22902 -189.09272 1140.54579 0.01848 0.00000 0.00000 0.00000 - C 7.43799 1.40320 10.65531 0.04072 0.01493 -0.03933 -245.71803 147.46112 -1426.36091 -0.00075 0.00000 0.00000 0.00000 - C 0.35199 1.36281 10.34417 -0.01911 0.01906 0.03744 37.77787 85.21467 191.87595 -0.02036 0.00000 0.00000 0.00000 - C 1.77215 2.29791 -0.50291 -0.01580 0.03591 -0.01096 99.16933 -55.41224 124.88931 0.00346 0.00000 0.00000 0.00000 - C 4.62930 2.35969 -0.63447 -0.01557 -0.05304 -0.00825 -455.40312 4.33328 -92.33418 -0.00381 0.00000 0.00000 0.00000 - C 2.48984 3.54952 -0.65095 -0.02302 -0.01192 0.01625 564.63145 -564.55649 802.97813 -0.01196 0.00000 0.00000 0.00000 - C 3.91033 3.55259 -0.73573 -0.00183 0.01012 0.00988 -689.18220 -340.06309 1409.33672 0.01618 0.00000 0.00000 0.00000 - C 6.74101 2.63604 10.58707 0.00301 -0.00365 0.02599 -399.84435 -257.45298 103.91647 -0.00009 0.00000 0.00000 0.00000 - C 1.04979 2.61431 10.40007 0.01829 -0.01268 -0.01923 -357.60843 724.78349 -252.82260 -0.00290 0.00000 0.00000 0.00000 - C 7.45194 3.88448 10.55361 0.00613 -0.02087 0.00094 1152.33412 -573.29113 -30.24823 -0.01420 0.00000 0.00000 0.00000 - C 0.35942 3.83943 10.45358 -0.02312 -0.00731 -0.00269 542.70526 124.41259 872.32973 0.00910 0.00000 0.00000 0.00000 -32 -time= 720.000 (fs) Energy= -186.52391 (Hartree) Temperature= 393.435 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03829 -0.12254 -0.47451 -0.02932 -0.05608 -0.00984 174.90063 -349.92361 381.01300 0.01178 0.00000 0.00000 0.00000 - C 0.38351 -0.19532 -0.33462 -0.04557 -0.01343 0.01024 218.38058 882.64074 -288.14356 0.00907 0.00000 0.00000 0.00000 - C 6.75756 1.01314 -0.41597 -0.00060 0.08824 0.01252 -364.31314 -678.37134 44.27272 0.00526 0.00000 0.00000 0.00000 - C -0.34910 1.03600 -0.23335 -0.00928 -0.03268 -0.02863 -230.83899 262.80804 -612.63006 -0.00051 0.00000 0.00000 0.00000 - C 2.44935 0.18195 10.37361 0.04619 0.00033 -0.00125 370.04298 -887.58791 -426.73394 0.01038 0.00000 0.00000 0.00000 - C 5.35056 0.12453 10.60837 0.00080 0.01702 0.00886 186.66105 496.80834 861.04981 0.02096 0.00000 0.00000 0.00000 - C 3.19079 1.41308 10.40383 0.00885 -0.01228 0.00735 1108.86885 -602.51446 507.84333 -0.01013 0.00000 0.00000 0.00000 - C 4.63775 1.33757 10.62168 -0.03806 0.01852 -0.01316 -373.73672 -121.25219 -19.89618 -0.00677 0.00000 0.00000 0.00000 - C 6.03391 2.31980 -0.50426 0.01169 -0.02013 0.00683 -342.36420 -183.78401 -649.47677 -0.01695 0.00000 0.00000 0.00000 - C 0.32467 2.22538 -0.38184 0.03121 0.04982 0.01272 -470.40931 324.17088 417.45602 0.00282 0.00000 0.00000 0.00000 - C 6.74288 3.54501 -0.37017 -0.00472 -0.01432 -0.01024 -290.45921 843.62103 -398.89968 0.00273 0.00000 0.00000 0.00000 - C -0.35996 3.47279 -0.31914 0.00585 0.02331 -0.00463 -153.56961 -730.92438 -782.20337 -0.01013 0.00000 0.00000 0.00000 - C 2.49545 2.64989 10.30633 0.00138 0.00378 0.02302 -338.73883 50.18517 -621.50656 -0.00349 0.00000 0.00000 0.00000 - C 5.32545 2.55986 10.71359 0.00511 0.03742 -0.02718 477.03181 60.05574 -249.55838 0.00216 0.00000 0.00000 0.00000 - C 3.21646 3.90058 10.41773 0.00183 -0.02998 -0.00028 558.93015 517.25900 52.31018 -0.01097 0.00000 0.00000 0.00000 - C 4.67159 3.83528 10.56739 -0.05062 -0.02128 0.00170 392.34713 373.43441 236.49955 -0.00981 0.00000 0.00000 0.00000 - C 1.74065 -0.17870 -0.47640 0.06579 0.03472 -0.02196 -662.63346 42.64093 -612.70946 -0.00970 0.00000 0.00000 0.00000 - C 4.60627 -0.13320 -0.69529 -0.00134 0.00535 0.01300 -13.43935 428.11389 479.07451 -0.01803 0.00000 0.00000 0.00000 - C 2.48882 1.14960 -0.61287 -0.04160 -0.09118 0.01323 278.28702 347.92697 -473.07021 0.01858 0.00000 0.00000 0.00000 - C 3.85099 1.07791 -0.68638 0.07354 0.03407 0.00064 -439.75178 -352.32049 -402.13519 -0.00097 0.00000 0.00000 0.00000 - C 6.75309 0.19829 10.64265 0.00717 -0.03641 -0.00215 -555.75885 169.93626 -334.17410 0.01426 0.00000 0.00000 0.00000 - C 1.05603 0.12570 10.36245 -0.00631 0.03325 -0.00085 347.06789 -66.66470 1145.95567 0.01536 0.00000 0.00000 0.00000 - C 7.43722 1.40529 10.63942 0.03850 0.00937 -0.03421 -77.36624 209.19291 -1588.90560 0.00292 0.00000 0.00000 0.00000 - C 0.35158 1.36445 10.34763 -0.01659 0.01842 0.03511 -41.24782 164.00757 346.71557 -0.02303 0.00000 0.00000 0.00000 - C 1.77249 2.29884 -0.50211 -0.01671 0.03418 -0.00982 33.84006 93.06976 79.64685 0.00211 0.00000 0.00000 0.00000 - C 4.62410 2.35754 -0.63574 -0.01262 -0.05296 -0.00733 -519.77328 -214.94391 -126.39473 -0.00310 0.00000 0.00000 0.00000 - C 2.49453 3.54338 -0.64225 -0.03457 -0.00406 0.01567 469.42863 -613.83674 870.23465 -0.01037 0.00000 0.00000 0.00000 - C 3.90336 3.54961 -0.72123 0.00829 0.01504 0.00730 -696.76227 -298.22355 1450.23465 0.01741 0.00000 0.00000 0.00000 - C 6.73714 2.63332 10.58918 0.01241 0.00038 0.02260 -387.41877 -272.52239 211.43587 0.00264 0.00000 0.00000 0.00000 - C 1.04697 2.62104 10.39674 0.02407 -0.02173 -0.01815 -282.00113 672.36206 -332.26308 -0.00070 0.00000 0.00000 0.00000 - C 7.46371 3.87788 10.55335 -0.01000 -0.01173 0.00308 1177.68327 -659.56965 -26.30066 -0.01882 0.00000 0.00000 0.00000 - C 0.36389 3.84037 10.46219 -0.02459 -0.00517 -0.00431 447.11290 94.20564 861.25914 0.01505 0.00000 0.00000 0.00000 -32 -time= 721.000 (fs) Energy= -186.52510 (Hartree) Temperature= 395.492 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03883 -0.12836 -0.47111 -0.03381 -0.04743 -0.01108 53.64394 -581.75497 340.35554 0.01509 0.00000 0.00000 0.00000 - C 0.38381 -0.18704 -0.33708 -0.04857 -0.02237 0.00843 29.95281 827.12596 -245.78025 0.00829 0.00000 0.00000 0.00000 - C 6.75389 1.01001 -0.41501 0.00142 0.09128 0.01074 -366.83424 -313.50943 96.05935 0.00470 0.00000 0.00000 0.00000 - C -0.35179 1.03727 -0.24066 -0.00953 -0.03036 -0.02667 -269.23786 127.72708 -730.97777 0.00050 0.00000 0.00000 0.00000 - C 2.45496 0.17309 10.36929 0.04370 0.01051 0.00179 560.98526 -886.18843 -431.90619 0.01202 0.00000 0.00000 0.00000 - C 5.35246 0.13021 10.61735 -0.00388 0.01086 0.00633 189.95866 567.19088 897.68256 0.02335 0.00000 0.00000 0.00000 - C 3.20224 1.40655 10.40921 -0.00704 -0.00516 0.00312 1145.43721 -653.25571 538.25926 -0.01083 0.00000 0.00000 0.00000 - C 4.63244 1.33713 10.62093 -0.02690 0.02307 -0.01085 -531.13952 -44.64417 -74.27135 -0.00425 0.00000 0.00000 0.00000 - C 6.03097 2.31713 -0.51047 0.01127 -0.01663 0.00835 -294.04559 -267.00281 -621.23550 -0.02047 0.00000 0.00000 0.00000 - C 0.32126 2.23068 -0.37713 0.03391 0.04277 0.00963 -341.37494 530.18111 470.05433 0.00364 0.00000 0.00000 0.00000 - C 6.73978 3.55286 -0.37458 -0.00197 -0.02976 -0.00999 -310.00365 784.45741 -441.20469 0.00274 0.00000 0.00000 0.00000 - C -0.36126 3.46644 -0.32715 0.00382 0.03726 -0.00205 -129.40922 -634.54185 -801.33287 -0.01055 0.00000 0.00000 0.00000 - C 2.49212 2.65054 10.30106 0.01009 0.00008 0.02547 -333.03718 65.83764 -526.29907 -0.01047 0.00000 0.00000 0.00000 - C 5.33043 2.56201 10.70997 -0.00430 0.03582 -0.02581 498.15018 214.81534 -361.92320 0.00013 0.00000 0.00000 0.00000 - C 3.22213 3.90452 10.41824 -0.00153 -0.04013 -0.00166 566.45822 393.32074 51.16163 -0.00688 0.00000 0.00000 0.00000 - C 4.67342 3.83813 10.56982 -0.04702 -0.02114 0.00218 183.03929 285.46023 243.54825 -0.01118 0.00000 0.00000 0.00000 - C 1.73675 -0.17683 -0.48344 0.07139 0.03267 -0.02014 -390.62776 186.22530 -703.47399 -0.01088 0.00000 0.00000 0.00000 - C 4.60608 -0.12870 -0.68996 -0.00369 -0.00440 0.01293 -19.00360 450.27183 532.82877 -0.02139 0.00000 0.00000 0.00000 - C 2.48989 1.14931 -0.61706 -0.04752 -0.08988 0.01351 106.28167 -29.02577 -418.34376 0.01747 0.00000 0.00000 0.00000 - C 3.84963 1.07579 -0.69038 0.07440 0.03571 0.00156 -135.71618 -211.41746 -399.47321 0.00270 0.00000 0.00000 0.00000 - C 6.74782 0.19849 10.63922 0.02093 -0.03800 -0.00229 -526.14990 19.43119 -343.05556 0.01031 0.00000 0.00000 0.00000 - C 1.05924 0.12641 10.37388 -0.00604 0.03492 -0.00283 320.97234 70.83684 1142.43928 0.01115 0.00000 0.00000 0.00000 - C 7.43804 1.40777 10.62211 0.03381 0.00258 -0.02830 81.79477 247.95077 -1730.32712 0.00606 0.00000 0.00000 0.00000 - C 0.35048 1.36685 10.35255 -0.01260 0.01722 0.03195 -109.84857 240.19180 491.89120 -0.02425 0.00000 0.00000 0.00000 - C 1.77214 2.30118 -0.50172 -0.01640 0.02876 -0.00854 -35.27879 234.40484 39.08159 0.00092 0.00000 0.00000 0.00000 - C 4.61838 2.35320 -0.63731 -0.00894 -0.04971 -0.00624 -571.98977 -433.88317 -156.68453 -0.00238 0.00000 0.00000 0.00000 - C 2.49779 3.53707 -0.63290 -0.04346 0.00413 0.01445 326.45878 -630.61067 935.03597 -0.00775 0.00000 0.00000 0.00000 - C 3.89674 3.54725 -0.70643 0.01763 0.01790 0.00477 -662.49901 -236.01166 1480.41842 0.01736 0.00000 0.00000 0.00000 - C 6.73378 2.63061 10.59223 0.02164 0.00399 0.01869 -336.15180 -270.93047 304.87823 0.00531 0.00000 0.00000 0.00000 - C 1.04514 2.62686 10.39267 0.02865 -0.02892 -0.01655 -182.49860 582.54909 -407.29604 0.00129 0.00000 0.00000 0.00000 - C 7.47508 3.87080 10.55322 -0.02565 -0.00337 0.00519 1136.30048 -708.05327 -13.55357 -0.02213 0.00000 0.00000 0.00000 - C 0.36735 3.84110 10.47063 -0.02382 -0.00237 -0.00604 345.41259 72.85179 843.44428 0.02037 0.00000 0.00000 0.00000 -32 -time= 722.000 (fs) Energy= -186.52821 (Hartree) Temperature= 409.640 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03797 -0.13614 -0.46816 -0.03514 -0.03359 -0.01189 -86.14765 -777.85003 294.55006 0.01711 0.00000 0.00000 0.00000 - C 0.38210 -0.17970 -0.33919 -0.04688 -0.02958 0.00595 -170.86733 734.66521 -210.93141 0.00710 0.00000 0.00000 0.00000 - C 6.75028 1.01064 -0.41361 0.00117 0.08728 0.00856 -360.94940 63.89043 140.44116 0.00351 0.00000 0.00000 0.00000 - C -0.35488 1.03730 -0.24908 -0.00877 -0.02460 -0.02444 -308.63922 2.20215 -841.26630 0.00156 0.00000 0.00000 0.00000 - C 2.46237 0.16466 10.36504 0.03838 0.01990 0.00477 741.68218 -842.72479 -424.51322 0.01289 0.00000 0.00000 0.00000 - C 5.35420 0.13633 10.62659 -0.00931 0.00415 0.00369 173.91171 612.11442 923.85073 0.02429 0.00000 0.00000 0.00000 - C 3.21340 1.39980 10.41472 -0.02297 0.00173 -0.00127 1116.34612 -674.58752 551.15266 -0.01071 0.00000 0.00000 0.00000 - C 4.62601 1.33763 10.61974 -0.01304 0.02686 -0.00832 -642.37661 50.76103 -119.14774 -0.00141 0.00000 0.00000 0.00000 - C 6.02850 2.31377 -0.51634 0.01009 -0.01282 0.00973 -247.45455 -335.76034 -586.73387 -0.02273 0.00000 0.00000 0.00000 - C 0.31925 2.23775 -0.37204 0.03485 0.03290 0.00652 -201.16964 707.02515 509.85082 0.00399 0.00000 0.00000 0.00000 - C 6.73660 3.55947 -0.37940 0.00092 -0.04404 -0.00967 -318.14026 661.44415 -482.49385 0.00310 0.00000 0.00000 0.00000 - C -0.36239 3.46164 -0.33525 0.00117 0.04956 0.00054 -113.59490 -480.45782 -809.80375 -0.01001 0.00000 0.00000 0.00000 - C 2.48921 2.65121 10.29685 0.01772 -0.00394 0.02743 -291.30708 66.16350 -420.98937 -0.01708 0.00000 0.00000 0.00000 - C 5.33523 2.56564 10.70529 -0.01369 0.03273 -0.02407 480.36734 362.93809 -468.63468 -0.00198 0.00000 0.00000 0.00000 - C 3.22773 3.90679 10.41869 -0.00502 -0.04872 -0.00290 560.14079 227.42887 44.27836 -0.00235 0.00000 0.00000 0.00000 - C 4.67331 3.84011 10.57235 -0.04111 -0.01913 0.00274 -11.37660 198.08727 252.54449 -0.01196 0.00000 0.00000 0.00000 - C 1.73579 -0.17362 -0.49131 0.07076 0.02950 -0.01723 -95.45736 321.30337 -786.75796 -0.01172 0.00000 0.00000 0.00000 - C 4.60573 -0.12438 -0.68410 -0.00511 -0.01408 0.01278 -34.24930 432.10211 586.29428 -0.02296 0.00000 0.00000 0.00000 - C 2.48898 1.14531 -0.62068 -0.04910 -0.08391 0.01339 -90.19046 -400.63129 -362.49952 0.01479 0.00000 0.00000 0.00000 - C 3.85135 1.07516 -0.69431 0.06923 0.03554 0.00269 171.87850 -63.75388 -393.00694 0.00611 0.00000 0.00000 0.00000 - C 6.74343 0.19711 10.63569 0.03327 -0.03681 -0.00261 -439.59693 -137.67923 -352.53644 0.00624 0.00000 0.00000 0.00000 - C 1.06220 0.12856 10.38519 -0.00492 0.03455 -0.00466 295.99154 215.24297 1130.72334 0.00614 0.00000 0.00000 0.00000 - C 7.44025 1.41036 10.60364 0.02713 -0.00471 -0.02180 221.58671 258.61258 -1847.33598 0.00855 0.00000 0.00000 0.00000 - C 0.34886 1.36997 10.35879 -0.00727 0.01547 0.02812 -161.93394 311.38897 623.96770 -0.02400 0.00000 0.00000 0.00000 - C 1.77111 2.30472 -0.50168 -0.01529 0.02021 -0.00715 -103.08061 353.33419 3.78185 0.00003 0.00000 0.00000 0.00000 - C 4.61229 2.34680 -0.63913 -0.00464 -0.04330 -0.00503 -608.96727 -639.39529 -182.50757 -0.00158 0.00000 0.00000 0.00000 - C 2.49926 3.53094 -0.62295 -0.04865 0.01239 0.01264 146.77398 -613.51947 994.78266 -0.00427 0.00000 0.00000 0.00000 - C 3.89084 3.54563 -0.69143 0.02527 0.01851 0.00224 -589.61936 -161.99625 1500.14403 0.01598 0.00000 0.00000 0.00000 - C 6.73131 2.62807 10.59605 0.02983 0.00695 0.01443 -246.68685 -254.41694 382.15624 0.00765 0.00000 0.00000 0.00000 - C 1.04450 2.63149 10.38791 0.03173 -0.03372 -0.01441 -64.04900 462.97219 -475.71906 0.00295 0.00000 0.00000 0.00000 - C 7.48538 3.86358 10.55329 -0.03983 0.00402 0.00719 1030.23786 -721.96075 7.90450 -0.02390 0.00000 0.00000 0.00000 - C 0.36982 3.84173 10.47881 -0.02088 0.00067 -0.00790 246.93758 63.05693 818.45480 0.02470 0.00000 0.00000 0.00000 -32 -time= 723.000 (fs) Energy= -186.53296 (Hartree) Temperature= 435.934 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03565 -0.14531 -0.46571 -0.03358 -0.01617 -0.01221 -231.42172 -916.73293 245.39391 0.01784 0.00000 0.00000 0.00000 - C 0.37846 -0.17357 -0.34105 -0.04091 -0.03489 0.00288 -364.69572 612.37384 -186.32625 0.00541 0.00000 0.00000 0.00000 - C 6.74672 1.01489 -0.41185 -0.00094 0.07701 0.00608 -356.11091 424.76084 175.82301 0.00191 0.00000 0.00000 0.00000 - C -0.35833 1.03630 -0.25850 -0.00710 -0.01606 -0.02187 -344.86794 -99.49607 -942.31720 0.00271 0.00000 0.00000 0.00000 - C 2.47138 0.15706 10.36100 0.03063 0.02793 0.00766 900.36048 -760.43881 -404.80261 0.01287 0.00000 0.00000 0.00000 - C 5.35555 0.14262 10.63598 -0.01450 -0.00252 0.00100 135.44895 629.26074 939.09331 0.02366 0.00000 0.00000 0.00000 - C 3.22362 1.39313 10.42018 -0.03813 0.00807 -0.00557 1021.38456 -667.44161 545.90973 -0.00968 0.00000 0.00000 0.00000 - C 4.61905 1.33925 10.61821 0.00257 0.02952 -0.00571 -696.26785 161.80241 -153.55268 0.00161 0.00000 0.00000 0.00000 - C 6.02644 2.30988 -0.52181 0.00840 -0.00887 0.01090 -205.72287 -388.77112 -546.51904 -0.02370 0.00000 0.00000 0.00000 - C 0.31867 2.24618 -0.36667 0.03406 0.02129 0.00340 -57.04953 843.07316 536.80680 0.00388 0.00000 0.00000 0.00000 - C 6.73345 3.56426 -0.38463 0.00362 -0.05607 -0.00929 -314.31559 479.34363 -522.49705 0.00373 0.00000 0.00000 0.00000 - C -0.36348 3.45888 -0.34332 -0.00161 0.05943 0.00302 -108.74649 -275.54672 -807.58738 -0.00866 0.00000 0.00000 0.00000 - C 2.48703 2.65171 10.29378 0.02393 -0.00800 0.02880 -218.03964 49.86981 -307.56956 -0.02290 0.00000 0.00000 0.00000 - C 5.33947 2.57062 10.69960 -0.02192 0.02849 -0.02201 423.79203 498.28305 -568.16874 -0.00409 0.00000 0.00000 0.00000 - C 3.23312 3.90705 10.41901 -0.00875 -0.05513 -0.00394 539.41426 25.98995 32.29270 0.00225 0.00000 0.00000 0.00000 - C 4.67150 3.84130 10.57499 -0.03345 -0.01573 0.00329 -181.34279 118.99959 263.84536 -0.01193 0.00000 0.00000 0.00000 - C 1.73776 -0.16919 -0.49989 0.06401 0.02505 -0.01325 197.11257 443.29070 -858.02475 -0.01208 0.00000 0.00000 0.00000 - C 4.60518 -0.12064 -0.67771 -0.00564 -0.02309 0.01252 -55.36145 373.91096 639.11930 -0.02278 0.00000 0.00000 0.00000 - C 2.48605 1.13783 -0.62375 -0.04600 -0.07365 0.01282 -293.19643 -747.54389 -307.15643 0.01092 0.00000 0.00000 0.00000 - C 3.85593 1.07599 -0.69813 0.05836 0.03311 0.00391 458.12729 83.17238 -381.88251 0.00899 0.00000 0.00000 0.00000 - C 6.74041 0.19421 10.63206 0.04291 -0.03343 -0.00302 -302.02029 -289.85709 -363.32077 0.00224 0.00000 0.00000 0.00000 - C 1.06496 0.13214 10.39630 -0.00310 0.03215 -0.00638 275.66915 358.08943 1111.42866 0.00074 0.00000 0.00000 0.00000 - C 7.44359 1.41275 10.58427 0.01910 -0.01174 -0.01479 333.75966 239.14936 -1937.46048 0.01035 0.00000 0.00000 0.00000 - C 0.34694 1.37372 10.36619 -0.00087 0.01322 0.02368 -191.98531 375.36315 740.21857 -0.02236 0.00000 0.00000 0.00000 - C 1.76945 2.30909 -0.50194 -0.01385 0.00937 -0.00568 -166.27886 436.88257 -25.78320 -0.00052 0.00000 0.00000 0.00000 - C 4.60601 2.33862 -0.64116 0.00025 -0.03390 -0.00359 -628.15442 -818.40305 -203.32087 -0.00066 0.00000 0.00000 0.00000 - C 2.49872 3.52531 -0.61248 -0.04948 0.02035 0.01025 -54.36500 -562.29226 1047.03967 -0.00028 0.00000 0.00000 0.00000 - C 3.88599 3.54477 -0.67633 0.03031 0.01706 -0.00027 -485.14561 -85.44591 1509.41567 0.01331 0.00000 0.00000 0.00000 - C 6.73008 2.62581 10.60047 0.03615 0.00900 0.01000 -123.35508 -225.68464 441.80845 0.00942 0.00000 0.00000 0.00000 - C 1.04517 2.63473 10.38256 0.03305 -0.03559 -0.01175 67.17154 323.57173 -535.30194 0.00415 0.00000 0.00000 0.00000 - C 7.49404 3.85653 10.55367 -0.05150 0.01033 0.00897 865.56846 -705.35802 37.60922 -0.02407 0.00000 0.00000 0.00000 - C 0.37142 3.84239 10.48667 -0.01615 0.00352 -0.00983 160.63454 65.82479 785.78708 0.02771 0.00000 0.00000 0.00000 -32 -time= 724.000 (fs) Energy= -186.53857 (Hartree) Temperature= 470.792 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.03195 -0.15514 -0.46376 -0.02960 0.00261 -0.01214 -370.24583 -983.58156 194.90083 0.01738 0.00000 0.00000 0.00000 - C 0.37312 -0.16889 -0.34279 -0.03188 -0.03806 -0.00061 -533.83031 468.11290 -174.40930 0.00322 0.00000 0.00000 0.00000 - C 6.74312 1.02232 -0.40984 -0.00404 0.06186 0.00345 -359.99274 743.15893 200.94398 0.00025 0.00000 0.00000 0.00000 - C -0.36207 1.03464 -0.26883 -0.00473 -0.00577 -0.01891 -374.19528 -165.90079 -1032.72652 0.00389 0.00000 0.00000 0.00000 - C 2.48165 0.15061 10.35727 0.02115 0.03400 0.01043 1027.02315 -644.97773 -373.14443 0.01193 0.00000 0.00000 0.00000 - C 5.35631 0.14881 10.64541 -0.01848 -0.00854 -0.00178 75.53703 618.85091 943.21171 0.02151 0.00000 0.00000 0.00000 - C 3.23226 1.38679 10.42541 -0.05133 0.01373 -0.00953 863.74989 -634.06590 522.89787 -0.00774 0.00000 0.00000 0.00000 - C 4.61220 1.34209 10.61643 0.01863 0.03085 -0.00317 -685.60371 283.86482 -177.15534 0.00461 0.00000 0.00000 0.00000 - C 6.02473 2.30563 -0.52682 0.00626 -0.00477 0.01182 -170.96052 -425.44675 -501.44578 -0.02340 0.00000 0.00000 0.00000 - C 0.31951 2.25549 -0.36116 0.03154 0.00920 0.00020 83.78768 931.06943 550.87263 0.00335 0.00000 0.00000 0.00000 - C 6.73046 3.56674 -0.39024 0.00572 -0.06471 -0.00886 -299.34612 247.49677 -560.88633 0.00438 0.00000 0.00000 0.00000 - C -0.36464 3.45858 -0.35127 -0.00400 0.06604 0.00531 -115.39071 -29.84681 -795.12105 -0.00676 0.00000 0.00000 0.00000 - C 2.48584 2.65187 10.29189 0.02844 -0.01198 0.02951 -119.09792 16.79478 -188.51399 -0.02754 0.00000 0.00000 0.00000 - C 5.34280 2.57678 10.69301 -0.02802 0.02341 -0.01969 333.16382 616.08664 -659.18802 -0.00605 0.00000 0.00000 0.00000 - C 3.23815 3.90503 10.41917 -0.01265 -0.05873 -0.00478 503.24437 -201.94921 15.99654 0.00655 0.00000 0.00000 0.00000 - C 4.66830 3.84184 10.57776 -0.02469 -0.01138 0.00385 -319.60979 53.95230 277.45797 -0.01092 0.00000 0.00000 0.00000 - C 1.74238 -0.16372 -0.50901 0.05186 0.01888 -0.00832 461.77367 546.84953 -912.79552 -0.01176 0.00000 0.00000 0.00000 - C 4.60439 -0.11785 -0.67080 -0.00552 -0.03075 0.01211 -78.67953 278.41841 690.86712 -0.02108 0.00000 0.00000 0.00000 - C 2.48122 1.12731 -0.62630 -0.03838 -0.05949 0.01177 -483.36014 -1052.06672 -254.17059 0.00645 0.00000 0.00000 0.00000 - C 3.86293 1.07819 -0.70179 0.04284 0.02796 0.00517 699.44812 220.07436 -365.73582 0.01117 0.00000 0.00000 0.00000 - C 6.73916 0.18993 10.62830 0.04882 -0.02856 -0.00352 -124.60581 -428.09805 -375.80657 -0.00154 0.00000 0.00000 0.00000 - C 1.06759 0.13705 10.40715 -0.00088 0.02789 -0.00800 262.86449 490.99634 1085.04027 -0.00464 0.00000 0.00000 0.00000 - C 7.44772 1.41465 10.56428 0.01038 -0.01794 -0.00732 412.76734 190.60322 -1998.60326 0.01145 0.00000 0.00000 0.00000 - C 0.34498 1.37802 10.37458 0.00632 0.01050 0.01877 -195.55024 430.01849 838.10833 -0.01947 0.00000 0.00000 0.00000 - C 1.76721 2.31384 -0.50244 -0.01245 -0.00268 -0.00413 -223.51661 475.61053 -49.26608 -0.00078 0.00000 0.00000 0.00000 - C 4.59974 2.32903 -0.64334 0.00572 -0.02177 -0.00196 -627.11997 -958.59294 -218.15570 0.00045 0.00000 0.00000 0.00000 - C 2.49613 3.52053 -0.60159 -0.04574 0.02769 0.00743 -258.92928 -478.15200 1089.39843 0.00373 0.00000 0.00000 0.00000 - C 3.88239 3.54462 -0.66125 0.03224 0.01382 -0.00280 -359.80546 -14.91494 1508.30396 0.00951 0.00000 0.00000 0.00000 - C 6.73034 2.62392 10.60530 0.03974 0.00999 0.00554 26.10701 -188.48250 483.17365 0.01046 0.00000 0.00000 0.00000 - C 1.04721 2.63649 10.37672 0.03249 -0.03450 -0.00860 203.82245 176.40885 -583.89766 0.00487 0.00000 0.00000 0.00000 - C 7.50056 3.84990 10.55442 -0.05971 0.01555 0.01048 652.65929 -662.66880 74.69442 -0.02267 0.00000 0.00000 0.00000 - C 0.37236 3.84319 10.49412 -0.01020 0.00578 -0.01190 93.89165 80.37749 745.15426 0.02920 0.00000 0.00000 0.00000 -32 -time= 725.000 (fs) Energy= -186.54410 (Hartree) Temperature= 508.299 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02703 -0.16487 -0.46231 -0.02370 0.02014 -0.01164 -492.61998 -972.82220 144.73748 0.01588 0.00000 0.00000 0.00000 - C 0.36646 -0.16579 -0.34456 -0.02123 -0.03883 -0.00429 -665.59898 310.72285 -176.88974 0.00064 0.00000 0.00000 0.00000 - C 6.73935 1.03231 -0.40769 -0.00704 0.04342 0.00076 -376.67933 998.91085 215.24381 -0.00108 0.00000 0.00000 0.00000 - C -0.36601 1.03274 -0.27994 -0.00197 0.00516 -0.01560 -393.73395 -189.77664 -1110.87322 0.00492 0.00000 0.00000 0.00000 - C 2.49279 0.14556 10.35397 0.01073 0.03760 0.01303 1114.47651 -504.42033 -330.01414 0.01016 0.00000 0.00000 0.00000 - C 5.35630 0.15464 10.65477 -0.02053 -0.01350 -0.00459 -0.84054 583.52657 935.85612 0.01801 0.00000 0.00000 0.00000 - C 3.23877 1.38102 10.43025 -0.06138 0.01856 -0.01293 651.53325 -577.31913 483.50333 -0.00505 0.00000 0.00000 0.00000 - C 4.60611 1.34620 10.61453 0.03351 0.03077 -0.00094 -608.55297 411.39135 -190.25390 0.00728 0.00000 0.00000 0.00000 - C 6.02328 2.30118 -0.53135 0.00375 -0.00053 0.01243 -145.06440 -445.18628 -452.53756 -0.02189 0.00000 0.00000 0.00000 - C 0.32165 2.26518 -0.35564 0.02731 -0.00209 -0.00307 214.21301 969.10531 551.72812 0.00250 0.00000 0.00000 0.00000 - C 6.72770 3.56654 -0.39621 0.00688 -0.06897 -0.00833 -275.68934 -20.08006 -597.48035 0.00476 0.00000 0.00000 0.00000 - C -0.36595 3.46101 -0.35901 -0.00562 0.06861 0.00740 -131.89883 243.19918 -773.13618 -0.00456 0.00000 0.00000 0.00000 - C 2.48582 2.65155 10.29123 0.03113 -0.01580 0.02954 -1.49586 -32.73364 -66.49584 -0.03075 0.00000 0.00000 0.00000 - C 5.34497 2.58391 10.68561 -0.03115 0.01767 -0.01713 217.33831 712.85982 -740.56798 -0.00772 0.00000 0.00000 0.00000 - C 3.24266 3.90058 10.41913 -0.01673 -0.05900 -0.00537 450.95058 -444.79938 -3.72441 0.01023 0.00000 0.00000 0.00000 - C 4.66408 3.84191 10.58069 -0.01550 -0.00657 0.00428 -421.68863 6.86535 293.38149 -0.00888 0.00000 0.00000 0.00000 - C 1.74914 -0.15747 -0.51849 0.03558 0.01056 -0.00269 676.22985 624.88981 -947.18591 -0.01052 0.00000 0.00000 0.00000 - C 4.60338 -0.11634 -0.66339 -0.00492 -0.03649 0.01150 -101.47290 151.24587 740.94925 -0.01815 0.00000 0.00000 0.00000 - C 2.47480 1.11433 -0.62835 -0.02690 -0.04157 0.01030 -642.03148 -1298.03349 -205.48718 0.00201 0.00000 0.00000 0.00000 - C 3.87169 1.08155 -0.70523 0.02415 0.01968 0.00643 876.57642 335.66293 -344.34050 0.01254 0.00000 0.00000 0.00000 - C 6.73993 0.18447 10.62440 0.05040 -0.02265 -0.00397 77.27668 -546.20934 -390.33028 -0.00496 0.00000 0.00000 0.00000 - C 1.07018 0.14312 10.41767 0.00147 0.02211 -0.00949 259.24744 606.29620 1051.99898 -0.00959 0.00000 0.00000 0.00000 - C 7.45228 1.41582 10.54399 0.00169 -0.02279 0.00045 455.70357 116.40405 -2028.85086 0.01183 0.00000 0.00000 0.00000 - C 0.34329 1.38276 10.38373 0.01377 0.00745 0.01360 -169.39732 473.42400 915.74138 -0.01554 0.00000 0.00000 0.00000 - C 1.76446 2.31849 -0.50310 -0.01124 -0.01474 -0.00255 -274.98980 464.52825 -66.31866 -0.00089 0.00000 0.00000 0.00000 - C 4.59370 2.31855 -0.64561 0.01172 -0.00733 -0.00016 -603.45473 -1048.61773 -226.24582 0.00175 0.00000 0.00000 0.00000 - C 2.49165 3.51690 -0.59039 -0.03783 0.03381 0.00427 -448.00917 -363.69174 1120.14412 0.00721 0.00000 0.00000 0.00000 - C 3.88013 3.54505 -0.64628 0.03084 0.00922 -0.00524 -226.49828 42.22561 1496.77003 0.00488 0.00000 0.00000 0.00000 - C 6.73224 2.62245 10.61036 0.04002 0.00985 0.00109 190.43918 -147.20577 506.08712 0.01067 0.00000 0.00000 0.00000 - C 1.05059 2.63683 10.37053 0.03014 -0.03059 -0.00503 338.17870 33.76378 -619.44607 0.00513 0.00000 0.00000 0.00000 - C 7.50462 3.84392 10.55560 -0.06370 0.01968 0.01164 405.79243 -598.37420 118.05224 -0.01984 0.00000 0.00000 0.00000 - C 0.37288 3.84424 10.50108 -0.00380 0.00726 -0.01401 51.76055 104.24817 695.98514 0.02901 0.00000 0.00000 0.00000 -32 -time= 726.000 (fs) Energy= -186.54853 (Hartree) Temperature= 541.816 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.02112 -0.17377 -0.46134 -0.01632 0.03437 -0.01085 -590.58659 -889.58181 96.65060 0.01349 0.00000 0.00000 0.00000 - C 0.35893 -0.16428 -0.34651 -0.01045 -0.03680 -0.00793 -753.34020 150.18087 -194.58692 -0.00214 0.00000 0.00000 0.00000 - C 6.73530 1.04410 -0.40551 -0.00907 0.02329 -0.00183 -405.75010 1178.43630 218.42796 -0.00180 0.00000 0.00000 0.00000 - C -0.37003 1.03106 -0.29169 0.00088 0.01562 -0.01200 -401.87596 -168.46538 -1175.33176 0.00557 0.00000 0.00000 0.00000 - C 2.50438 0.14207 10.35120 0.00002 0.03833 0.01542 1158.84647 -348.98634 -276.10759 0.00778 0.00000 0.00000 0.00000 - C 5.35544 0.15992 10.66394 -0.02024 -0.01712 -0.00742 -85.69431 527.68856 916.89984 0.01347 0.00000 0.00000 0.00000 - C 3.24275 1.37601 10.43455 -0.06690 0.02263 -0.01546 397.77785 -500.59381 430.08507 -0.00181 0.00000 0.00000 0.00000 - C 4.60141 1.35159 10.61259 0.04547 0.02932 0.00080 -469.96871 538.60660 -194.11216 0.00931 0.00000 0.00000 0.00000 - C 6.02198 2.29670 -0.53536 0.00097 0.00386 0.01276 -129.54299 -447.40445 -401.09304 -0.01925 0.00000 0.00000 0.00000 - C 0.32493 2.27479 -0.35025 0.02142 -0.01162 -0.00645 327.16537 960.45174 539.07030 0.00144 0.00000 0.00000 0.00000 - C 6.72523 3.56348 -0.40253 0.00683 -0.06806 -0.00779 -247.20891 -305.26543 -631.88283 0.00461 0.00000 0.00000 0.00000 - C -0.36751 3.46628 -0.36643 -0.00624 0.06661 0.00924 -155.12465 526.86844 -742.52110 -0.00227 0.00000 0.00000 0.00000 - C 2.48709 2.65057 10.29178 0.03192 -0.01939 0.02893 127.21429 -98.06691 55.68297 -0.03230 0.00000 0.00000 0.00000 - C 5.34586 2.59177 10.67749 -0.03088 0.01143 -0.01431 88.57250 785.91142 -811.34295 -0.00891 0.00000 0.00000 0.00000 - C 3.24648 3.89369 10.41887 -0.02074 -0.05568 -0.00567 381.80041 -688.76599 -25.87190 0.01301 0.00000 0.00000 0.00000 - C 4.65922 3.84171 10.58381 -0.00660 -0.00161 0.00459 -485.75683 -20.31400 311.11541 -0.00590 0.00000 0.00000 0.00000 - C 1.75738 -0.15078 -0.52807 0.01652 -0.00028 0.00325 823.36009 668.55454 -958.26357 -0.00821 0.00000 0.00000 0.00000 - C 4.60216 -0.11634 -0.65551 -0.00410 -0.03978 0.01068 -121.78178 0.36517 788.54992 -0.01436 0.00000 0.00000 0.00000 - C 2.46727 1.09963 -0.62998 -0.01258 -0.02031 0.00848 -753.24651 -1469.92461 -162.84989 -0.00182 0.00000 0.00000 0.00000 - C 3.88146 1.08572 -0.70841 0.00406 0.00824 0.00766 976.43152 417.03052 -317.71930 0.01304 0.00000 0.00000 0.00000 - C 6.74279 0.17807 10.62033 0.04743 -0.01609 -0.00427 285.67829 -639.86027 -406.71846 -0.00785 0.00000 0.00000 0.00000 - C 1.07283 0.15009 10.42780 0.00365 0.01520 -0.01087 265.32837 697.70536 1012.79525 -0.01380 0.00000 0.00000 0.00000 - C 7.45690 1.41604 10.52372 -0.00621 -0.02597 0.00817 462.71899 22.15963 -2026.94748 0.01146 0.00000 0.00000 0.00000 - C 0.34217 1.38780 10.39345 0.02090 0.00413 0.00836 -112.45228 504.20005 971.98969 -0.01084 0.00000 0.00000 0.00000 - C 1.76125 2.32252 -0.50387 -0.01006 -0.02566 -0.00097 -321.44512 403.56779 -76.80847 -0.00097 0.00000 0.00000 0.00000 - C 4.58815 2.30776 -0.64788 0.01805 0.00877 0.00186 -554.98602 -1078.93275 -226.85546 0.00318 0.00000 0.00000 0.00000 - C 2.48561 3.51466 -0.57901 -0.02664 0.03815 0.00104 -604.38089 -223.93624 1137.85281 0.00969 0.00000 0.00000 0.00000 - C 3.87914 3.54585 -0.63153 0.02644 0.00371 -0.00753 -98.97829 80.34624 1475.16252 -0.00020 0.00000 0.00000 0.00000 - C 6.73580 2.62139 10.61547 0.03677 0.00858 -0.00323 355.90823 -106.47541 510.63262 0.01005 0.00000 0.00000 0.00000 - C 1.05522 2.63590 10.36412 0.02616 -0.02432 -0.00109 462.79741 -92.72647 -640.21917 0.00497 0.00000 0.00000 0.00000 - C 7.50604 3.83875 10.55726 -0.06300 0.02272 0.01241 142.43744 -517.02582 166.22541 -0.01579 0.00000 0.00000 0.00000 - C 0.37324 3.84558 10.50746 0.00232 0.00787 -0.01618 36.08293 134.25244 638.09169 0.02714 0.00000 0.00000 0.00000 -32 -time= 727.000 (fs) Energy= -186.55102 (Hartree) Temperature= 565.207 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.01454 -0.18124 -0.46083 -0.00781 0.04395 -0.00980 -658.03592 -747.50107 51.79871 0.01038 0.00000 0.00000 0.00000 - C 0.35096 -0.16430 -0.34878 -0.00058 -0.03179 -0.01134 -796.50872 -2.00659 -227.36280 -0.00488 0.00000 0.00000 0.00000 - C 6.73087 1.05684 -0.40340 -0.00954 0.00269 -0.00421 -443.21065 1274.71267 210.87514 -0.00182 0.00000 0.00000 0.00000 - C -0.37401 1.03002 -0.30394 0.00366 0.02468 -0.00830 -398.20363 -103.89353 -1224.93289 0.00559 0.00000 0.00000 0.00000 - C 2.51597 0.14017 10.34908 -0.01041 0.03607 0.01753 1158.97532 -190.52649 -212.31208 0.00505 0.00000 0.00000 0.00000 - C 5.35375 0.16449 10.67280 -0.01766 -0.01927 -0.01025 -169.36341 456.88365 886.23574 0.00820 0.00000 0.00000 0.00000 - C 3.24396 1.37194 10.43821 -0.06685 0.02594 -0.01702 121.22386 -407.03180 366.20365 0.00170 0.00000 0.00000 0.00000 - C 4.59859 1.35819 10.61068 0.05305 0.02652 0.00193 -281.93329 659.80657 -190.76556 0.01041 0.00000 0.00000 0.00000 - C 6.02073 2.29239 -0.53884 -0.00206 0.00839 0.01274 -125.51047 -431.45806 -348.30903 -0.01557 0.00000 0.00000 0.00000 - C 0.32908 2.28391 -0.34513 0.01402 -0.01874 -0.00988 415.73652 912.39606 512.42095 0.00031 0.00000 0.00000 0.00000 - C 6.72304 3.55762 -0.40917 0.00553 -0.06181 -0.00712 -218.93242 -586.66684 -664.06407 0.00376 0.00000 0.00000 0.00000 - C -0.36931 3.47430 -0.37347 -0.00594 0.05982 0.01086 -180.87562 802.25017 -704.29364 -0.00001 0.00000 0.00000 0.00000 - C 2.48969 2.64878 10.29354 0.03080 -0.02266 0.02770 259.23528 -178.26956 175.33303 -0.03207 0.00000 0.00000 0.00000 - C 5.34547 2.60010 10.66879 -0.02721 0.00489 -0.01130 -39.05721 833.15138 -870.48060 -0.00943 0.00000 0.00000 0.00000 - C 3.24944 3.88450 10.41838 -0.02437 -0.04872 -0.00568 296.07153 -919.01014 -49.30839 0.01475 0.00000 0.00000 0.00000 - C 4.65409 3.84144 10.58711 0.00136 0.00318 0.00467 -513.00221 -26.98665 330.11419 -0.00220 0.00000 0.00000 0.00000 - C 1.76629 -0.14411 -0.53752 -0.00395 -0.01364 0.00923 891.69223 667.39110 -944.79506 -0.00482 0.00000 0.00000 0.00000 - C 4.60077 -0.11798 -0.64718 -0.00330 -0.04032 0.00961 -138.71297 -164.10641 832.73312 -0.00999 0.00000 0.00000 0.00000 - C 2.45921 1.08409 -0.63126 0.00346 0.00360 0.00645 -805.23135 -1553.92218 -127.75896 -0.00460 0.00000 0.00000 0.00000 - C 3.89139 1.09023 -0.71127 -0.01572 -0.00571 0.00885 993.26568 451.09196 -286.01624 0.01267 0.00000 0.00000 0.00000 - C 6.74761 0.17101 10.61609 0.04030 -0.00908 -0.00430 481.80441 -706.42134 -424.33166 -0.01003 0.00000 0.00000 0.00000 - C 1.07564 0.15770 10.43748 0.00553 0.00758 -0.01211 280.43651 760.53952 967.87772 -0.01705 0.00000 0.00000 0.00000 - C 7.46127 1.41519 10.50379 -0.01263 -0.02743 0.01549 437.06030 -85.21915 -1993.14514 0.01029 0.00000 0.00000 0.00000 - C 0.34191 1.39301 10.40352 0.02705 0.00071 0.00326 -26.02341 521.24534 1006.56696 -0.00569 0.00000 0.00000 0.00000 - C 1.75762 2.32550 -0.50467 -0.00856 -0.03436 0.00055 -363.02775 297.45531 -80.79007 -0.00115 0.00000 0.00000 0.00000 - C 4.58335 2.29733 -0.65007 0.02428 0.02548 0.00403 -480.34687 -1042.70914 -219.13723 0.00461 0.00000 0.00000 0.00000 - C 2.47846 3.51399 -0.56759 -0.01355 0.04008 -0.00224 -714.50150 -66.20409 1142.16014 0.01080 0.00000 0.00000 0.00000 - C 3.87924 3.54681 -0.61709 0.01971 -0.00220 -0.00962 10.36351 95.66947 1444.07045 -0.00528 0.00000 0.00000 0.00000 - C 6.74088 2.62068 10.62044 0.03019 0.00625 -0.00736 507.94853 -71.01731 497.31782 0.00868 0.00000 0.00000 0.00000 - C 1.06093 2.63397 10.35768 0.02092 -0.01637 0.00306 570.98335 -193.28090 -644.68794 0.00448 0.00000 0.00000 0.00000 - C 7.50486 3.83452 10.55944 -0.05747 0.02469 0.01271 -118.02644 -423.12619 217.56807 -0.01078 0.00000 0.00000 0.00000 - C 0.37370 3.84725 10.51317 0.00747 0.00771 -0.01827 45.70683 166.76425 571.21568 0.02370 0.00000 0.00000 0.00000 -32 -time= 728.000 (fs) Energy= -186.55099 (Hartree) Temperature= 573.682 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00764 -0.18690 -0.46071 0.00137 0.04852 -0.00862 -690.30347 -565.80620 11.30189 0.00673 0.00000 0.00000 0.00000 - C 0.34297 -0.16564 -0.35152 0.00775 -0.02382 -0.01432 -798.87730 -133.45241 -274.21979 -0.00734 0.00000 0.00000 0.00000 - C 6.72604 1.06970 -0.40146 -0.00820 -0.01731 -0.00637 -482.62630 1285.83909 193.48330 -0.00126 0.00000 0.00000 0.00000 - C -0.37784 1.03000 -0.31653 0.00616 0.03171 -0.00455 -383.02776 -1.86858 -1259.23239 0.00482 0.00000 0.00000 0.00000 - C 2.52713 0.13975 10.34768 -0.02023 0.03095 0.01933 1115.98450 -41.40668 -139.80517 0.00221 0.00000 0.00000 0.00000 - C 5.35132 0.16826 10.68124 -0.01319 -0.01998 -0.01303 -242.34698 377.18170 843.89086 0.00255 0.00000 0.00000 0.00000 - C 3.24241 1.36894 10.44117 -0.06075 0.02843 -0.01747 -155.14551 -299.81448 295.85494 0.00520 0.00000 0.00000 0.00000 - C 4.59797 1.36588 10.60886 0.05544 0.02246 0.00235 -62.57206 769.44961 -182.77282 0.01043 0.00000 0.00000 0.00000 - C 6.01939 2.28842 -0.54180 -0.00525 0.01288 0.01240 -133.99097 -396.79628 -295.60891 -0.01094 0.00000 0.00000 0.00000 - C 0.33382 2.29226 -0.34041 0.00542 -0.02337 -0.01331 473.73150 834.90061 471.59205 -0.00075 0.00000 0.00000 0.00000 - C 6.72108 3.54920 -0.41611 0.00327 -0.05054 -0.00628 -196.01886 -842.24936 -693.50716 0.00214 0.00000 0.00000 0.00000 - C -0.37137 3.48480 -0.38007 -0.00498 0.04841 0.01225 -205.38656 1049.55101 -659.36870 0.00214 0.00000 0.00000 0.00000 - C 2.49355 2.64606 10.29644 0.02773 -0.02543 0.02589 386.60528 -271.97429 289.89411 -0.03001 0.00000 0.00000 0.00000 - C 5.34395 2.60863 10.65962 -0.02061 -0.00174 -0.00807 -151.52077 853.36392 -917.19748 -0.00917 0.00000 0.00000 0.00000 - C 3.25140 3.87330 10.41765 -0.02702 -0.03834 -0.00531 195.36651 -1120.46742 -72.78532 0.01538 0.00000 0.00000 0.00000 - C 4.64902 3.84130 10.59060 0.00783 0.00760 0.00448 -507.35313 -13.86254 349.44490 0.00189 0.00000 0.00000 0.00000 - C 1.77505 -0.13800 -0.54658 -0.02453 -0.02882 0.01489 875.39944 610.99625 -906.63372 -0.00045 0.00000 0.00000 0.00000 - C 4.59925 -0.12129 -0.63845 -0.00264 -0.03808 0.00825 -152.31081 -330.83746 872.46274 -0.00525 0.00000 0.00000 0.00000 - C 2.45131 1.06870 -0.63227 0.01990 0.02894 0.00437 -790.89846 -1539.06248 -101.07451 -0.00616 0.00000 0.00000 0.00000 - C 3.90067 1.09450 -0.71376 -0.03359 -0.02083 0.00995 928.31622 427.47917 -249.42582 0.01141 0.00000 0.00000 0.00000 - C 6.75409 0.16357 10.61167 0.02975 -0.00171 -0.00402 648.48355 -743.96466 -442.09028 -0.01133 0.00000 0.00000 0.00000 - C 1.07867 0.16562 10.44666 0.00703 -0.00029 -0.01319 303.33526 791.86861 917.83391 -0.01920 0.00000 0.00000 0.00000 - C 7.46512 1.41320 10.48450 -0.01697 -0.02714 0.02224 384.87629 -198.63481 -1929.09048 0.00828 0.00000 0.00000 0.00000 - C 0.34276 1.39825 10.41372 0.03160 -0.00269 -0.00165 85.84594 524.18423 1020.04528 -0.00044 0.00000 0.00000 0.00000 - C 1.75363 2.32705 -0.50546 -0.00633 -0.04004 0.00192 -398.38110 155.36315 -78.49891 -0.00148 0.00000 0.00000 0.00000 - C 4.57955 2.28796 -0.65209 0.02975 0.04135 0.00621 -379.93032 -937.38953 -202.46150 0.00588 0.00000 0.00000 0.00000 - C 2.47076 3.51499 -0.55626 0.00002 0.03907 -0.00540 -770.50154 99.49232 1132.92170 0.01043 0.00000 0.00000 0.00000 - C 3.88016 3.54767 -0.60305 0.01152 -0.00805 -0.01151 91.89995 86.55838 1404.30859 -0.00993 0.00000 0.00000 0.00000 - C 6.74721 2.62022 10.62511 0.02092 0.00301 -0.01129 632.78789 -45.20731 466.91618 0.00674 0.00000 0.00000 0.00000 - C 1.06751 2.63136 10.35136 0.01486 -0.00747 0.00728 657.53240 -260.98958 -632.00818 0.00371 0.00000 0.00000 0.00000 - C 7.50131 3.83131 10.56214 -0.04743 0.02547 0.01256 -355.58669 -321.06939 270.14421 -0.00514 0.00000 0.00000 0.00000 - C 0.37446 3.84923 10.51813 0.01123 0.00694 -0.02022 76.61386 198.62540 495.68648 0.01891 0.00000 0.00000 0.00000 -32 -time= 729.000 (fs) Energy= -186.54831 (Hartree) Temperature= 564.681 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00079 -0.19055 -0.46096 0.01070 0.04849 -0.00740 -684.62922 -365.21772 -24.30590 0.00276 0.00000 0.00000 0.00000 - C 0.33531 -0.16796 -0.35486 0.01443 -0.01316 -0.01677 -766.81081 -231.92709 -333.39313 -0.00926 0.00000 0.00000 0.00000 - C 6.72087 1.08185 -0.39979 -0.00521 -0.03583 -0.00825 -516.51976 1214.25567 167.16471 -0.00038 0.00000 0.00000 0.00000 - C -0.38141 1.03129 -0.32931 0.00819 0.03633 -0.00091 -357.55349 129.21103 -1278.01067 0.00320 0.00000 0.00000 0.00000 - C 2.53745 0.14062 10.34708 -0.02920 0.02338 0.02073 1032.34623 86.53646 -59.83622 -0.00056 0.00000 0.00000 0.00000 - C 5.34836 0.17121 10.68914 -0.00746 -0.01927 -0.01573 -296.84530 294.55948 790.03870 -0.00318 0.00000 0.00000 0.00000 - C 3.23835 1.36712 10.44341 -0.04893 0.03004 -0.01690 -406.29976 -182.27600 223.65396 0.00845 0.00000 0.00000 0.00000 - C 4.59963 1.37451 10.60713 0.05260 0.01711 0.00215 166.67349 862.31544 -173.03570 0.00942 0.00000 0.00000 0.00000 - C 6.01783 2.28498 -0.54424 -0.00841 0.01705 0.01177 -155.68183 -343.55594 -244.32181 -0.00549 0.00000 0.00000 0.00000 - C 0.33878 2.29964 -0.33625 -0.00397 -0.02575 -0.01660 496.17948 738.26126 416.60401 -0.00162 0.00000 0.00000 0.00000 - C 6.71926 3.53868 -0.42330 0.00057 -0.03515 -0.00523 -182.47706 -1051.22817 -719.43111 -0.00014 0.00000 0.00000 0.00000 - C -0.37363 3.49730 -0.38615 -0.00382 0.03309 0.01341 -225.94535 1249.68925 -608.69124 0.00418 0.00000 0.00000 0.00000 - C 2.49857 2.64229 10.30041 0.02269 -0.02749 0.02358 501.28350 -377.14607 396.97790 -0.02624 0.00000 0.00000 0.00000 - C 5.34159 2.61709 10.65011 -0.01178 -0.00812 -0.00470 -236.70553 846.17987 -950.54084 -0.00811 0.00000 0.00000 0.00000 - C 3.25223 3.86051 10.41670 -0.02814 -0.02511 -0.00450 83.69451 -1278.98595 -94.70848 0.01498 0.00000 0.00000 0.00000 - C 4.64427 3.84147 10.59428 0.01240 0.01143 0.00394 -474.95524 17.55791 367.98839 0.00599 0.00000 0.00000 0.00000 - C 1.78279 -0.13308 -0.55503 -0.04372 -0.04418 0.01997 774.00429 491.84068 -845.02311 0.00450 0.00000 0.00000 0.00000 - C 4.59762 -0.12617 -0.62939 -0.00223 -0.03325 0.00666 -163.21797 -488.28320 906.59414 -0.00030 0.00000 0.00000 0.00000 - C 2.44422 1.05451 -0.63310 0.03526 0.05366 0.00240 -708.58343 -1419.40361 -82.98137 -0.00663 0.00000 0.00000 0.00000 - C 3.90857 1.09792 -0.71584 -0.04829 -0.03518 0.01111 789.44111 341.35742 -208.25566 0.00935 0.00000 0.00000 0.00000 - C 6.76181 0.15606 10.60708 0.01676 0.00591 -0.00336 771.50844 -751.03872 -458.67936 -0.01165 0.00000 0.00000 0.00000 - C 1.08199 0.17352 10.45529 0.00809 -0.00801 -0.01412 332.43321 790.67090 863.33311 -0.02017 0.00000 0.00000 0.00000 - C 7.46827 1.41009 10.46613 -0.01887 -0.02524 0.02837 314.72937 -310.85981 -1837.09865 0.00545 0.00000 0.00000 0.00000 - C 0.34493 1.40338 10.42385 0.03396 -0.00593 -0.00625 216.53754 513.05967 1013.26435 0.00454 0.00000 0.00000 0.00000 - C 1.74939 2.32695 -0.50616 -0.00294 -0.04223 0.00307 -424.52522 -10.20591 -70.53202 -0.00191 0.00000 0.00000 0.00000 - C 4.57698 2.28029 -0.65386 0.03351 0.05466 0.00832 -256.92097 -766.45530 -176.73570 0.00678 0.00000 0.00000 0.00000 - C 2.46305 3.51760 -0.54515 0.01261 0.03488 -0.00834 -770.41494 261.01744 1110.61613 0.00873 0.00000 0.00000 0.00000 - C 3.88156 3.54820 -0.58948 0.00288 -0.01347 -0.01320 139.55400 53.24706 1356.74681 -0.01377 0.00000 0.00000 0.00000 - C 6.75440 2.61990 10.62932 0.00988 -0.00088 -0.01499 719.28948 -32.78572 420.25494 0.00445 0.00000 0.00000 0.00000 - C 1.07470 2.62844 10.34534 0.00839 0.00159 0.01142 719.01328 -291.90384 -601.86164 0.00272 0.00000 0.00000 0.00000 - C 7.49579 3.82915 10.56536 -0.03361 0.02493 0.01191 -551.65587 -215.79179 322.09482 0.00078 0.00000 0.00000 0.00000 - C 0.37569 3.85150 10.52225 0.01343 0.00573 -0.02189 123.05384 227.30531 412.11066 0.01312 0.00000 0.00000 0.00000 -32 -time= 730.000 (fs) Energy= -186.54338 (Hartree) Temperature= 539.051 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.99439 -0.19220 -0.46150 0.01955 0.04474 -0.00624 -640.34152 -164.73039 -54.83913 -0.00132 0.00000 0.00000 0.00000 - C 0.32824 -0.17082 -0.35888 0.01964 -0.00041 -0.01867 -707.12553 -286.35831 -402.68872 -0.01035 0.00000 0.00000 0.00000 - C 6.71549 1.09251 -0.39846 -0.00098 -0.05199 -0.00990 -538.04209 1066.10500 133.08552 0.00045 0.00000 0.00000 0.00000 - C -0.38465 1.03409 -0.34213 0.00968 0.03851 0.00252 -323.66379 279.40466 -1281.72615 0.00083 0.00000 0.00000 0.00000 - C 2.54657 0.14245 10.34734 -0.03712 0.01413 0.02171 911.63512 183.21655 25.93694 -0.00318 0.00000 0.00000 0.00000 - C 5.34508 0.17336 10.69639 -0.00118 -0.01731 -0.01833 -327.64149 214.86905 725.02602 -0.00874 0.00000 0.00000 0.00000 - C 3.23226 1.36654 10.44494 -0.03256 0.03048 -0.01542 -608.58615 -58.07952 153.84152 0.01128 0.00000 0.00000 0.00000 - C 4.60347 1.38384 10.60548 0.04531 0.01060 0.00144 384.19081 933.06401 -164.08588 0.00760 0.00000 0.00000 0.00000 - C 6.01593 2.28225 -0.54620 -0.01128 0.02045 0.01093 -190.42175 -273.06549 -195.59817 0.00060 0.00000 0.00000 0.00000 - C 0.34358 2.30596 -0.33277 -0.01353 -0.02626 -0.01971 479.79992 631.81434 348.00262 -0.00226 0.00000 0.00000 0.00000 - C 6.71746 3.52672 -0.43071 -0.00194 -0.01685 -0.00392 -180.08625 -1196.54109 -741.01611 -0.00283 0.00000 0.00000 0.00000 - C -0.37604 3.51116 -0.39169 -0.00295 0.01478 0.01426 -241.69307 1386.48522 -553.22299 0.00609 0.00000 0.00000 0.00000 - C 2.50452 2.63738 10.30535 0.01581 -0.02849 0.02079 595.12196 -490.79559 494.51501 -0.02094 0.00000 0.00000 0.00000 - C 5.33873 2.62522 10.64041 -0.00165 -0.01392 -0.00123 -285.38920 812.58703 -969.93414 -0.00626 0.00000 0.00000 0.00000 - C 3.25191 3.84668 10.41557 -0.02726 -0.00980 -0.00325 -32.62102 -1382.82161 -113.28652 0.01369 0.00000 0.00000 0.00000 - C 4.64004 3.84212 10.59812 0.01489 0.01446 0.00303 -423.63910 64.79798 384.31853 0.00971 0.00000 0.00000 0.00000 - C 1.78872 -0.12999 -0.56266 -0.05989 -0.05726 0.02421 593.27110 309.15909 -762.43202 0.00934 0.00000 0.00000 0.00000 - C 4.59589 -0.13243 -0.62005 -0.00206 -0.02638 0.00488 -172.40446 -625.76673 934.16293 0.00473 0.00000 0.00000 0.00000 - C 2.43859 1.04253 -0.63383 0.04790 0.07499 0.00080 -562.77881 -1197.52503 -73.01217 -0.00640 0.00000 0.00000 0.00000 - C 3.91447 1.09987 -0.71747 -0.05870 -0.04650 0.01234 589.83041 195.90478 -162.28862 0.00666 0.00000 0.00000 0.00000 - C 6.77022 0.14879 10.60235 0.00247 0.01363 -0.00236 840.84890 -726.59954 -472.50931 -0.01096 0.00000 0.00000 0.00000 - C 1.08565 0.18110 10.46334 0.00872 -0.01519 -0.01487 365.89632 757.53333 804.99869 -0.01996 0.00000 0.00000 0.00000 - C 7.47064 1.40594 10.44893 -0.01825 -0.02189 0.03390 236.72135 -415.23569 -1719.77837 0.00191 0.00000 0.00000 0.00000 - C 0.34850 1.40827 10.43373 0.03386 -0.00897 -0.01054 356.97386 488.54049 987.45272 0.00893 0.00000 0.00000 0.00000 - C 1.74502 2.32510 -0.50674 0.00168 -0.04089 0.00401 -436.65751 -184.79733 -57.79009 -0.00231 0.00000 0.00000 0.00000 - C 4.57580 2.27489 -0.65528 0.03471 0.06361 0.01021 -118.34784 -540.47528 -142.29203 0.00707 0.00000 0.00000 0.00000 - C 2.45587 3.52165 -0.53439 0.02318 0.02752 -0.01100 -718.23355 405.24389 1076.18320 0.00618 0.00000 0.00000 0.00000 - C 3.88307 3.54818 -0.57646 -0.00532 -0.01806 -0.01470 151.46939 -2.42577 1302.23235 -0.01647 0.00000 0.00000 0.00000 - C 6.76200 2.61953 10.63290 -0.00178 -0.00511 -0.01834 760.16747 -36.44263 358.32669 0.00201 0.00000 0.00000 0.00000 - C 1.08223 2.62559 10.33979 0.00194 0.01014 0.01533 753.74158 -285.33931 -554.61997 0.00152 0.00000 0.00000 0.00000 - C 7.48889 3.82802 10.56907 -0.01718 0.02302 0.01081 -690.58823 -112.70632 371.38839 0.00662 0.00000 0.00000 0.00000 - C 0.37748 3.85401 10.52547 0.01420 0.00424 -0.02316 178.59318 250.98021 321.64924 0.00676 0.00000 0.00000 0.00000 -32 -time= 731.000 (fs) Energy= -186.53718 (Hartree) Temperature= 501.481 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.98879 -0.19200 -0.46231 0.02723 0.03838 -0.00527 -559.48439 20.24471 -80.58952 -0.00524 0.00000 0.00000 0.00000 - C 0.32198 -0.17370 -0.36368 0.02366 0.01340 -0.02006 -625.90164 -288.06509 -479.81856 -0.01046 0.00000 0.00000 0.00000 - C 6.71007 1.10102 -0.39754 0.00384 -0.06488 -0.01142 -542.07153 851.13183 92.21898 0.00092 0.00000 0.00000 0.00000 - C -0.38749 1.03847 -0.35484 0.01053 0.03832 0.00568 -283.62042 438.61340 -1271.22995 -0.00204 0.00000 0.00000 0.00000 - C 2.55415 0.14487 10.34850 -0.04365 0.00411 0.02224 758.18805 241.64178 115.74066 -0.00561 0.00000 0.00000 0.00000 - C 5.34175 0.17479 10.70288 0.00500 -0.01422 -0.02070 -332.51687 143.29486 649.31072 -0.01393 0.00000 0.00000 0.00000 - C 3.22483 1.36722 10.44585 -0.01330 0.02924 -0.01325 -743.19415 67.94668 90.14073 0.01355 0.00000 0.00000 0.00000 - C 4.60919 1.39361 10.60390 0.03486 0.00304 0.00044 571.53528 976.90184 -158.06230 0.00531 0.00000 0.00000 0.00000 - C 6.01356 2.28037 -0.54770 -0.01351 0.02247 0.00997 -237.03677 -188.50604 -150.36445 0.00708 0.00000 0.00000 0.00000 - C 0.34782 2.31119 -0.33010 -0.02258 -0.02543 -0.02251 423.88144 523.24006 266.57396 -0.00269 0.00000 0.00000 0.00000 - C 6.71558 3.51406 -0.43828 -0.00369 0.00291 -0.00239 -188.11721 -1266.20798 -757.16974 -0.00557 0.00000 0.00000 0.00000 - C -0.37858 3.52564 -0.39663 -0.00278 -0.00508 0.01483 -253.89113 1447.60514 -494.18775 0.00784 0.00000 0.00000 0.00000 - C 2.51112 2.63130 10.31116 0.00737 -0.02795 0.01764 660.50000 -608.59152 580.53353 -0.01442 0.00000 0.00000 0.00000 - C 5.33581 2.63277 10.63066 0.00881 -0.01867 0.00218 -292.21024 755.03861 -974.96277 -0.00377 0.00000 0.00000 0.00000 - C 3.25045 3.83245 10.41430 -0.02426 0.00667 -0.00157 -145.31572 -1423.32672 -126.68104 0.01169 0.00000 0.00000 0.00000 - C 4.63641 3.84337 10.60209 0.01538 0.01647 0.00180 -362.04990 124.57632 396.89397 0.01275 0.00000 0.00000 0.00000 - C 1.79218 -0.12927 -0.56928 -0.07142 -0.06507 0.02738 345.64887 72.41560 -662.26834 0.01334 0.00000 0.00000 0.00000 - C 4.59409 -0.13978 -0.61050 -0.00204 -0.01804 0.00303 -180.89934 -734.84838 954.38881 0.00970 0.00000 0.00000 0.00000 - C 2.43494 1.03366 -0.63452 0.05613 0.08980 -0.00031 -364.71987 -887.49106 -69.65765 -0.00592 0.00000 0.00000 0.00000 - C 3.91794 1.09991 -0.71858 -0.06423 -0.05301 0.01372 347.13371 3.63948 -111.19770 0.00349 0.00000 0.00000 0.00000 - C 6.77873 0.14209 10.59753 -0.01207 0.02114 -0.00109 851.06983 -670.23998 -482.18624 -0.00928 0.00000 0.00000 0.00000 - C 1.08967 0.18805 10.47077 0.00894 -0.02154 -0.01548 401.96750 694.72664 743.57684 -0.01861 0.00000 0.00000 0.00000 - C 7.47225 1.40088 10.43314 -0.01527 -0.01730 0.03891 161.26541 -505.75915 -1579.55357 -0.00215 0.00000 0.00000 0.00000 - C 0.35347 1.41278 10.44317 0.03131 -0.01168 -0.01447 496.98305 451.45024 943.95727 0.01244 0.00000 0.00000 0.00000 - C 1.74072 2.32156 -0.50715 0.00736 -0.03641 0.00476 -429.70777 -353.85259 -41.13945 -0.00250 0.00000 0.00000 0.00000 - C 4.57605 2.27211 -0.65628 0.03261 0.06676 0.01175 25.17093 -277.49661 -100.03082 0.00654 0.00000 0.00000 0.00000 - C 2.44965 3.52684 -0.52408 0.03096 0.01743 -0.01324 -622.38813 519.00876 1030.74889 0.00337 0.00000 0.00000 0.00000 - C 3.88437 3.54741 -0.56404 -0.01235 -0.02151 -0.01601 129.48968 -77.08293 1241.50209 -0.01787 0.00000 0.00000 0.00000 - C 6.76953 2.61896 10.63572 -0.01301 -0.00918 -0.02135 752.80685 -57.57102 282.55423 -0.00037 0.00000 0.00000 0.00000 - C 1.08985 2.62315 10.33488 -0.00417 0.01755 0.01889 761.78674 -243.40608 -491.16539 0.00013 0.00000 0.00000 0.00000 - C 7.48127 3.82785 10.57323 0.00052 0.01966 0.00936 -761.61606 -17.53537 416.16635 0.01201 0.00000 0.00000 0.00000 - C 0.37985 3.85670 10.52773 0.01374 0.00261 -0.02396 237.31379 268.50455 225.95822 0.00027 0.00000 0.00000 0.00000 -32 -time= 732.000 (fs) Energy= -186.53093 (Hartree) Temperature= 459.508 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.98432 -0.19021 -0.46333 0.03313 0.03039 -0.00446 -446.88671 178.91943 -102.29344 -0.00876 0.00000 0.00000 0.00000 - C 0.31670 -0.17603 -0.36931 0.02665 0.02700 -0.02098 -528.06326 -232.64287 -562.67794 -0.00955 0.00000 0.00000 0.00000 - C 6.70481 1.10685 -0.39709 0.00853 -0.07365 -0.01290 -526.17301 582.87026 45.05166 0.00079 0.00000 0.00000 0.00000 - C -0.38989 1.04445 -0.36732 0.01069 0.03596 0.00855 -240.07495 597.06177 -1247.67340 -0.00502 0.00000 0.00000 0.00000 - C 2.55993 0.14745 10.35058 -0.04847 -0.00563 0.02235 577.71905 258.62852 207.74951 -0.00784 0.00000 0.00000 0.00000 - C 5.33864 0.17563 10.70852 0.01064 -0.01030 -0.02286 -311.82354 84.49386 563.78507 -0.01856 0.00000 0.00000 0.00000 - C 3.21685 1.36911 10.44620 0.00693 0.02579 -0.01065 -798.16665 188.84944 35.42671 0.01519 0.00000 0.00000 0.00000 - C 4.61635 1.40350 10.60234 0.02273 -0.00517 -0.00065 715.67671 989.47702 -156.17728 0.00285 0.00000 0.00000 0.00000 - C 6.01063 2.27941 -0.54879 -0.01465 0.02259 0.00908 -292.88686 -95.60517 -109.09399 0.01355 0.00000 0.00000 0.00000 - C 0.35112 2.31537 -0.32836 -0.03046 -0.02362 -0.02489 330.52799 418.10123 173.57935 -0.00298 0.00000 0.00000 0.00000 - C 6.71354 3.50151 -0.44595 -0.00423 0.02266 -0.00063 -203.35425 -1254.18806 -766.98019 -0.00796 0.00000 0.00000 0.00000 - C -0.38124 3.53990 -0.40096 -0.00338 -0.02495 0.01508 -265.36025 1426.61925 -432.80572 0.00936 0.00000 0.00000 0.00000 - C 2.51803 2.62406 10.31769 -0.00222 -0.02538 0.01423 690.97986 -724.16572 653.52641 -0.00704 0.00000 0.00000 0.00000 - C 5.33325 2.63955 10.62100 0.01875 -0.02203 0.00547 -255.78285 677.86036 -965.87031 -0.00083 0.00000 0.00000 0.00000 - C 3.24800 3.81849 10.41297 -0.01928 0.02322 0.00052 -245.60645 -1395.76261 -133.10062 0.00915 0.00000 0.00000 0.00000 - C 4.63343 3.84530 10.60614 0.01425 0.01727 0.00021 -298.46048 192.67561 404.38926 0.01491 0.00000 0.00000 0.00000 - C 1.79268 -0.13123 -0.57477 -0.07706 -0.06525 0.02942 50.35396 -196.60048 -549.00205 0.01585 0.00000 0.00000 0.00000 - C 4.59219 -0.14787 -0.60083 -0.00211 -0.00899 0.00114 -189.31919 -809.44168 966.98314 0.01435 0.00000 0.00000 0.00000 - C 2.43362 1.02850 -0.63523 0.05876 0.09556 -0.00081 -132.65607 -516.20444 -70.87152 -0.00557 0.00000 0.00000 0.00000 - C 3.91875 1.09776 -0.71912 -0.06466 -0.05367 0.01524 81.59713 -215.51760 -54.40129 0.00003 0.00000 0.00000 0.00000 - C 6.78674 0.13626 10.59267 -0.02579 0.02803 0.00039 801.18511 -582.82790 -486.62907 -0.00676 0.00000 0.00000 0.00000 - C 1.09406 0.19410 10.47757 0.00872 -0.02676 -0.01595 438.94543 605.67195 679.61870 -0.01622 0.00000 0.00000 0.00000 - C 7.47323 1.39511 10.41895 -0.01043 -0.01173 0.04323 98.14184 -577.29976 -1418.60704 -0.00643 0.00000 0.00000 0.00000 - C 0.35973 1.41681 10.45201 0.02655 -0.01394 -0.01795 626.44724 403.17590 884.18246 0.01487 0.00000 0.00000 0.00000 - C 1.73673 2.31652 -0.50737 0.01356 -0.02940 0.00534 -399.28985 -504.39230 -21.39989 -0.00234 0.00000 0.00000 0.00000 - C 4.57765 2.27210 -0.65680 0.02694 0.06360 0.01288 160.00140 -1.46967 -51.38636 0.00517 0.00000 0.00000 0.00000 - C 2.44470 3.53275 -0.51432 0.03568 0.00538 -0.01505 -494.38234 591.05538 976.06897 0.00094 0.00000 0.00000 0.00000 - C 3.88515 3.54575 -0.55229 -0.01765 -0.02360 -0.01716 78.44159 -166.02542 1175.37432 -0.01787 0.00000 0.00000 0.00000 - C 6.77652 2.61800 10.63767 -0.02280 -0.01259 -0.02397 699.02542 -95.52894 194.34879 -0.00255 0.00000 0.00000 0.00000 - C 1.09730 2.62144 10.33075 -0.00966 0.02330 0.02204 744.54760 -170.83795 -412.98269 -0.00140 0.00000 0.00000 0.00000 - C 7.47367 3.82848 10.57778 0.01798 0.01498 0.00762 -759.45243 63.74433 454.92842 0.01657 0.00000 0.00000 0.00000 - C 0.38279 3.85949 10.52899 0.01237 0.00101 -0.02424 294.14883 279.30623 126.94004 -0.00590 0.00000 0.00000 0.00000 -32 -time= 733.000 (fs) Energy= -186.52567 (Hartree) Temperature= 420.947 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.98122 -0.18716 -0.46454 0.03674 0.02158 -0.00388 -309.91289 304.56536 -120.66703 -0.01163 0.00000 0.00000 0.00000 - C 0.31252 -0.17724 -0.37580 0.02849 0.03888 -0.02140 -417.88713 -121.02325 -649.35419 -0.00778 0.00000 0.00000 0.00000 - C 6.69990 1.10963 -0.39717 0.01246 -0.07751 -0.01438 -490.91783 278.36537 -8.24161 -0.00001 0.00000 0.00000 0.00000 - C -0.39185 1.05190 -0.37944 0.01013 0.03167 0.01109 -195.86157 745.71187 -1212.26489 -0.00772 0.00000 0.00000 0.00000 - C 2.56370 0.14981 10.35358 -0.05121 -0.01412 0.02210 377.33013 235.34128 300.19841 -0.00985 0.00000 0.00000 0.00000 - C 5.33596 0.17605 10.71321 0.01539 -0.00584 -0.02473 -267.83326 41.89754 469.31032 -0.02242 0.00000 0.00000 0.00000 - C 3.20915 1.37206 10.44611 0.02637 0.01960 -0.00784 -769.52752 295.45285 -8.55669 0.01615 0.00000 0.00000 0.00000 - C 4.62444 1.41318 10.60075 0.01024 -0.01362 -0.00178 809.64207 968.10259 -158.81838 0.00051 0.00000 0.00000 0.00000 - C 6.00709 2.27939 -0.54950 -0.01428 0.02053 0.00835 -353.44219 -2.20003 -71.51642 0.01953 0.00000 0.00000 0.00000 - C 0.35317 2.31858 -0.32766 -0.03648 -0.02113 -0.02685 204.58105 320.43081 70.71601 -0.00319 0.00000 0.00000 0.00000 - C 6.71133 3.48991 -0.45365 -0.00353 0.04103 0.00125 -220.83364 -1160.51766 -769.52464 -0.00968 0.00000 0.00000 0.00000 - C -0.38403 3.55314 -0.40466 -0.00444 -0.04309 0.01501 -279.34164 1323.46275 -370.41494 0.01052 0.00000 0.00000 0.00000 - C 2.52485 2.61576 10.32482 -0.01228 -0.02027 0.01073 681.80854 -829.11661 712.42818 0.00082 0.00000 0.00000 0.00000 - C 5.33147 2.64542 10.61157 0.02732 -0.02376 0.00846 -178.26546 586.76016 -943.22239 0.00231 0.00000 0.00000 0.00000 - C 3.24474 3.80549 10.41167 -0.01292 0.03868 0.00288 -325.34230 -1299.75173 -130.89589 0.00623 0.00000 0.00000 0.00000 - C 4.63103 3.84794 10.61019 0.01203 0.01668 -0.00166 -239.54028 264.07437 405.29630 0.01612 0.00000 0.00000 0.00000 - C 1.79000 -0.13590 -0.57904 -0.07626 -0.05704 0.03033 -268.27881 -466.39150 -427.29806 0.01652 0.00000 0.00000 0.00000 - C 4.59021 -0.15634 -0.59112 -0.00218 0.00009 -0.00067 -198.03571 -846.62421 971.73386 0.01832 0.00000 0.00000 0.00000 - C 2.43472 1.02729 -0.63597 0.05533 0.09142 -0.00069 110.29373 -121.12887 -74.16310 -0.00551 0.00000 0.00000 0.00000 - C 3.91690 1.09338 -0.71904 -0.06029 -0.04869 0.01679 -185.74941 -437.41465 8.63743 -0.00347 0.00000 0.00000 0.00000 - C 6.79369 0.13159 10.58782 -0.03774 0.03368 0.00193 694.55648 -466.94754 -484.98351 -0.00360 0.00000 0.00000 0.00000 - C 1.09881 0.19905 10.48371 0.00802 -0.03067 -0.01621 475.01163 495.02887 613.71939 -0.01295 0.00000 0.00000 0.00000 - C 7.47378 1.38885 10.40655 -0.00443 -0.00549 0.04683 55.02096 -625.82048 -1239.83249 -0.01062 0.00000 0.00000 0.00000 - C 0.36710 1.42027 10.46011 0.02017 -0.01570 -0.02102 736.23183 345.51672 809.99810 0.01612 0.00000 0.00000 0.00000 - C 1.73330 2.31026 -0.50736 0.01957 -0.02055 0.00584 -343.21866 -625.97787 0.72829 -0.00182 0.00000 0.00000 0.00000 - C 4.58036 2.27471 -0.65678 0.01807 0.05458 0.01358 271.37457 261.48983 1.90513 0.00314 0.00000 0.00000 0.00000 - C 2.44123 3.53889 -0.50518 0.03730 -0.00771 -0.01641 -346.85532 613.27313 913.87716 -0.00069 0.00000 0.00000 0.00000 - C 3.88521 3.54311 -0.54124 -0.02086 -0.02405 -0.01808 5.46219 -263.61060 1104.48919 -0.01654 0.00000 0.00000 0.00000 - C 6.78257 2.61653 10.63862 -0.03039 -0.01490 -0.02614 604.74689 -147.57820 95.27157 -0.00436 0.00000 0.00000 0.00000 - C 1.10434 2.62070 10.32753 -0.01440 0.02705 0.02465 704.59261 -74.50733 -321.79904 -0.00301 0.00000 0.00000 0.00000 - C 7.46682 3.82974 10.58265 0.03382 0.00925 0.00565 -685.10245 125.65110 486.48580 0.01993 0.00000 0.00000 0.00000 - C 0.38625 3.86233 10.52926 0.01029 -0.00058 -0.02393 345.29341 283.48594 26.75812 -0.01137 0.00000 0.00000 0.00000 -32 -time= 734.000 (fs) Energy= -186.52202 (Hartree) Temperature= 391.379 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.97964 -0.18322 -0.46591 0.03774 0.01251 -0.00355 -157.99768 393.80332 -136.69236 -0.01361 0.00000 0.00000 0.00000 - C 0.30952 -0.17684 -0.38318 0.02877 0.04760 -0.02137 -300.09921 39.72789 -737.79707 -0.00547 0.00000 0.00000 0.00000 - C 6.69551 1.10921 -0.39785 0.01527 -0.07607 -0.01588 -439.42343 -42.11277 -67.68600 -0.00142 0.00000 0.00000 0.00000 - C -0.39339 1.06067 -0.39110 0.00893 0.02568 0.01320 -153.98570 876.66235 -1166.39296 -0.00972 0.00000 0.00000 0.00000 - C 2.56536 0.15158 10.35750 -0.05143 -0.02053 0.02152 165.60961 176.96178 391.62000 -0.01161 0.00000 0.00000 0.00000 - C 5.33392 0.17623 10.71688 0.01902 -0.00114 -0.02633 -204.21358 17.74971 367.08343 -0.02534 0.00000 0.00000 0.00000 - C 3.20255 1.37583 10.44570 0.04361 0.01055 -0.00501 -660.50490 376.50223 -40.95651 0.01645 0.00000 0.00000 0.00000 - C 4.63296 1.42230 10.59909 -0.00158 -0.02184 -0.00281 851.97558 911.79282 -166.13337 -0.00156 0.00000 0.00000 0.00000 - C 6.00297 2.28022 -0.54987 -0.01213 0.01635 0.00786 -412.50394 82.66822 -36.97887 0.02451 0.00000 0.00000 0.00000 - C 0.35371 2.32091 -0.32806 -0.04008 -0.01809 -0.02832 53.73191 233.05288 -40.27250 -0.00333 0.00000 0.00000 0.00000 - C 6.70898 3.48000 -0.46129 -0.00179 0.05685 0.00320 -235.43284 -990.88686 -764.34533 -0.01053 0.00000 0.00000 0.00000 - C -0.38701 3.56459 -0.40774 -0.00544 -0.05783 0.01460 -297.71454 1145.32724 -308.30909 0.01111 0.00000 0.00000 0.00000 - C 2.53116 2.60664 10.33238 -0.02205 -0.01232 0.00722 631.01235 -912.92161 756.81945 0.00877 0.00000 0.00000 0.00000 - C 5.33082 2.65030 10.60249 0.03388 -0.02380 0.01111 -65.32233 488.53756 -908.22254 0.00541 0.00000 0.00000 0.00000 - C 3.24096 3.79410 10.41048 -0.00590 0.05204 0.00538 -378.75666 -1139.83202 -118.97155 0.00307 0.00000 0.00000 0.00000 - C 4.62914 3.85127 10.61417 0.00933 0.01471 -0.00371 -189.81656 333.05692 398.47863 0.01641 0.00000 0.00000 0.00000 - C 1.78416 -0.14292 -0.58206 -0.06949 -0.04171 0.03023 -583.59028 -702.23237 -301.85294 0.01539 0.00000 0.00000 0.00000 - C 4.58814 -0.16480 -0.58143 -0.00214 0.00858 -0.00243 -207.04372 -846.25307 968.98733 0.02115 0.00000 0.00000 0.00000 - C 2.43811 1.02985 -0.63674 0.04638 0.07835 -0.00012 339.03803 256.84619 -77.00724 -0.00558 0.00000 0.00000 0.00000 - C 3.91255 1.08699 -0.71825 -0.05178 -0.03922 0.01831 -435.02374 -638.72747 78.09463 -0.00674 0.00000 0.00000 0.00000 - C 6.79907 0.12831 10.58305 -0.04707 0.03739 0.00352 538.53049 -327.70053 -476.96614 -0.00006 0.00000 0.00000 0.00000 - C 1.10389 0.20274 10.48917 0.00675 -0.03312 -0.01640 508.18209 368.23089 546.70992 -0.00898 0.00000 0.00000 0.00000 - C 7.47415 1.38237 10.39609 0.00199 0.00112 0.04967 36.72065 -648.53229 -1046.17986 -0.01437 0.00000 0.00000 0.00000 - C 0.37529 1.42307 10.46734 0.01276 -0.01693 -0.02362 819.61593 280.61384 723.11748 0.01617 0.00000 0.00000 0.00000 - C 1.73068 2.30315 -0.50711 0.02460 -0.01049 0.00627 -262.29462 -710.95431 24.89575 -0.00109 0.00000 0.00000 0.00000 - C 4.58382 2.27958 -0.65620 0.00694 0.04098 0.01391 346.07663 487.15051 58.06233 0.00077 0.00000 0.00000 0.00000 - C 2.43931 3.54470 -0.49672 0.03592 -0.02071 -0.01734 -192.65051 581.38728 846.06692 -0.00136 0.00000 0.00000 0.00000 - C 3.88440 3.53948 -0.53095 -0.02194 -0.02268 -0.01880 -80.80744 -363.02390 1029.75162 -0.01408 0.00000 0.00000 0.00000 - C 6.78736 2.61443 10.63849 -0.03519 -0.01568 -0.02782 479.09394 -209.18424 -12.77922 -0.00571 0.00000 0.00000 0.00000 - C 1.11079 2.62107 10.32534 -0.01834 0.02856 0.02678 645.03902 37.31953 -219.85175 -0.00459 0.00000 0.00000 0.00000 - C 7.46137 3.83138 10.58775 0.04680 0.00311 0.00356 -545.27957 163.89170 509.85886 0.02179 0.00000 0.00000 0.00000 - C 0.39012 3.86514 10.52854 0.00774 -0.00210 -0.02302 387.83501 281.07859 -72.15104 -0.01585 0.00000 0.00000 0.00000 -32 -time= 735.000 (fs) Energy= -186.52008 (Hartree) Temperature= 373.002 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.97962 -0.17877 -0.46742 0.03600 0.00343 -0.00344 -1.95187 445.50194 -151.33868 -0.01451 0.00000 0.00000 0.00000 - C 0.30770 -0.17448 -0.39144 0.02695 0.05196 -0.02085 -181.17368 236.52710 -826.11668 -0.00303 0.00000 0.00000 0.00000 - C 6.69174 1.10564 -0.39918 0.01685 -0.06931 -0.01737 -376.28128 -356.66228 -133.30147 -0.00321 0.00000 0.00000 0.00000 - C -0.39456 1.07050 -0.40222 0.00717 0.01818 0.01483 -117.05972 982.83963 -1111.79196 -0.01073 0.00000 0.00000 0.00000 - C 2.56489 0.15250 10.36230 -0.04890 -0.02449 0.02063 -47.04075 92.06557 480.60288 -0.01304 0.00000 0.00000 0.00000 - C 5.33266 0.17636 10.71947 0.02142 0.00344 -0.02753 -125.58567 13.03385 258.22366 -0.02716 0.00000 0.00000 0.00000 - C 3.19774 1.38003 10.44509 0.05756 -0.00099 -0.00236 -480.21283 420.10543 -61.63166 0.01610 0.00000 0.00000 0.00000 - C 4.64142 1.43051 10.59732 -0.01195 -0.02928 -0.00370 845.42678 821.46383 -177.73768 -0.00325 0.00000 0.00000 0.00000 - C 5.99834 2.28172 -0.54992 -0.00820 0.01056 0.00764 -462.65802 150.26764 -4.46754 0.02802 0.00000 0.00000 0.00000 - C 0.35259 2.32249 -0.32963 -0.04090 -0.01461 -0.02932 -111.97677 158.25749 -157.35511 -0.00340 0.00000 0.00000 0.00000 - C 6.70655 3.47244 -0.46880 0.00055 0.06906 0.00515 -242.86107 -755.86309 -751.09287 -0.01048 0.00000 0.00000 0.00000 - C -0.39021 3.57365 -0.41022 -0.00569 -0.06785 0.01386 -320.20378 906.19259 -247.92884 0.01093 0.00000 0.00000 0.00000 - C 2.53656 2.59700 10.34025 -0.03058 -0.00163 0.00393 539.82440 -963.86192 786.69823 0.01636 0.00000 0.00000 0.00000 - C 5.33156 2.65420 10.59387 0.03791 -0.02233 0.01336 74.73429 390.11416 -862.26544 0.00826 0.00000 0.00000 0.00000 - C 3.23692 3.78485 10.40951 0.00086 0.06229 0.00792 -403.16526 -924.67579 -96.69081 -0.00021 0.00000 0.00000 0.00000 - C 4.62762 3.85520 10.61801 0.00680 0.01144 -0.00588 -151.26403 393.86534 383.16671 0.01586 0.00000 0.00000 0.00000 - C 1.77545 -0.15167 -0.58383 -0.05782 -0.02220 0.02932 -870.90117 -874.69710 -176.85203 0.01283 0.00000 0.00000 0.00000 - C 4.58598 -0.17291 -0.57184 -0.00197 0.01597 -0.00406 -215.88932 -810.81173 958.97908 0.02241 0.00000 0.00000 0.00000 - C 2.44342 1.03566 -0.63752 0.03315 0.05896 0.00086 530.77932 580.77923 -77.46507 -0.00541 0.00000 0.00000 0.00000 - C 3.90606 1.07899 -0.71672 -0.03997 -0.02696 0.01962 -649.10557 -800.89294 153.83774 -0.00955 0.00000 0.00000 0.00000 - C 6.80251 0.12658 10.57842 -0.05312 0.03854 0.00507 343.91155 -173.12970 -462.38998 0.00355 0.00000 0.00000 0.00000 - C 1.10925 0.20505 10.49396 0.00477 -0.03402 -0.01639 536.09284 231.28927 478.93659 -0.00450 0.00000 0.00000 0.00000 - C 7.47460 1.37593 10.38768 0.00813 0.00771 0.05169 44.93394 -643.91389 -840.78030 -0.01740 0.00000 0.00000 0.00000 - C 0.38402 1.42518 10.47359 0.00494 -0.01759 -0.02572 872.37330 210.60275 625.49854 0.01508 0.00000 0.00000 0.00000 - C 1.72907 2.29561 -0.50660 0.02792 0.00015 0.00673 -160.59939 -754.36149 50.84119 -0.00035 0.00000 0.00000 0.00000 - C 4.58757 2.28615 -0.65504 -0.00517 0.02467 0.01394 374.74027 656.54904 115.58562 -0.00155 0.00000 0.00000 0.00000 - C 2.43886 3.54966 -0.48898 0.03178 -0.03247 -0.01790 -44.15886 495.74503 774.41375 -0.00125 0.00000 0.00000 0.00000 - C 3.88268 3.53491 -0.52143 -0.02095 -0.01944 -0.01930 -171.53873 -456.81457 952.03512 -0.01073 0.00000 0.00000 0.00000 - C 6.79070 2.61169 10.63722 -0.03696 -0.01473 -0.02898 333.56941 -274.03990 -127.77814 -0.00651 0.00000 0.00000 0.00000 - C 1.11649 2.62263 10.32424 -0.02140 0.02781 0.02837 569.21320 155.38688 -109.11664 -0.00596 0.00000 0.00000 0.00000 - C 7.45785 3.83315 10.59299 0.05600 -0.00272 0.00135 -351.78609 176.75442 524.58427 0.02193 0.00000 0.00000 0.00000 - C 0.39432 3.86786 10.52687 0.00481 -0.00352 -0.02156 419.81456 272.38320 -167.30248 -0.01912 0.00000 0.00000 0.00000 -32 -time= 736.000 (fs) Energy= -186.51963 (Hartree) Temperature= 365.383 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.98109 -0.17417 -0.46908 0.03162 -0.00545 -0.00346 146.89117 459.66263 -165.54469 -0.01421 0.00000 0.00000 0.00000 - C 0.30701 -0.16996 -0.40056 0.02263 0.05133 -0.01972 -69.75856 451.33842 -912.31401 -0.00080 0.00000 0.00000 0.00000 - C 6.68868 1.09921 -0.40123 0.01745 -0.05764 -0.01868 -306.59874 -643.22056 -205.09226 -0.00508 0.00000 0.00000 0.00000 - C -0.39543 1.08108 -0.41272 0.00486 0.00943 0.01595 -87.40898 1058.01533 -1050.45998 -0.01060 0.00000 0.00000 0.00000 - C 2.56240 0.15240 10.36796 -0.04343 -0.02584 0.01949 -249.20705 -9.18294 565.92223 -0.01396 0.00000 0.00000 0.00000 - C 5.33229 0.17663 10.72091 0.02254 0.00757 -0.02838 -37.02381 27.25457 144.40552 -0.02776 0.00000 0.00000 0.00000 - C 3.19532 1.38419 10.44437 0.06746 -0.01389 0.00004 -242.22901 416.02410 -71.37758 0.01509 0.00000 0.00000 0.00000 - C 4.64938 1.43752 10.59538 -0.02047 -0.03538 -0.00447 796.00279 700.41747 -193.02134 -0.00444 0.00000 0.00000 0.00000 - C 5.99338 2.28366 -0.54965 -0.00268 0.00394 0.00764 -496.56154 193.92244 27.12257 0.02973 0.00000 0.00000 0.00000 - C 0.34978 2.32347 -0.33242 -0.03883 -0.01071 -0.02983 -281.08313 97.84762 -278.57737 -0.00336 0.00000 0.00000 0.00000 - C 6.70414 3.46774 -0.47610 0.00302 0.07683 0.00700 -240.59913 -470.35145 -729.80027 -0.00963 0.00000 0.00000 0.00000 - C -0.39365 3.57991 -0.41213 -0.00471 -0.07223 0.01274 -343.73333 625.65156 -190.61654 0.00984 0.00000 0.00000 0.00000 - C 2.54069 2.58729 10.34828 -0.03702 0.01113 0.00094 413.41029 -970.59118 802.94615 0.02310 0.00000 0.00000 0.00000 - C 5.33388 2.65718 10.58580 0.03905 -0.01971 0.01524 231.46978 297.77844 -807.02081 0.01070 0.00000 0.00000 0.00000 - C 3.23293 3.77818 10.40887 0.00666 0.06880 0.01032 -399.60067 -667.13016 -63.94165 -0.00343 0.00000 0.00000 0.00000 - C 4.62639 3.85962 10.62159 0.00491 0.00717 -0.00806 -123.14106 441.17576 358.87418 0.01454 0.00000 0.00000 0.00000 - C 1.76435 -0.16133 -0.58439 -0.04261 -0.00185 0.02773 -1109.94044 -966.50347 -55.61029 0.00937 0.00000 0.00000 0.00000 - C 4.58374 -0.18035 -0.56241 -0.00165 0.02192 -0.00557 -224.01706 -744.79402 942.21942 0.02183 0.00000 0.00000 0.00000 - C 2.45010 1.04391 -0.63826 0.01719 0.03636 0.00205 667.86058 824.56163 -73.89366 -0.00458 0.00000 0.00000 0.00000 - C 3.89791 1.06986 -0.71437 -0.02573 -0.01367 0.02065 -814.37910 -912.36689 234.96709 -0.01169 0.00000 0.00000 0.00000 - C 6.80375 0.12644 10.57401 -0.05535 0.03678 0.00654 124.27875 -13.78582 -441.42304 0.00691 0.00000 0.00000 0.00000 - C 1.11481 0.20596 10.49808 0.00200 -0.03335 -0.01626 555.82770 90.61111 411.17487 0.00025 0.00000 0.00000 0.00000 - C 7.47538 1.36981 10.38141 0.01342 0.01395 0.05291 78.54575 -612.05370 -627.05346 -0.01956 0.00000 0.00000 0.00000 - C 0.39294 1.42656 10.47878 -0.00276 -0.01776 -0.02730 892.79107 137.86524 519.18643 0.01298 0.00000 0.00000 0.00000 - C 1.72862 2.28807 -0.50582 0.02905 0.01090 0.00712 -45.15580 -753.76804 78.67189 0.00017 0.00000 0.00000 0.00000 - C 4.59110 2.29374 -0.65331 -0.01694 0.00734 0.01378 353.36607 758.54324 173.24432 -0.00353 0.00000 0.00000 0.00000 - C 2.43974 3.55327 -0.48197 0.02515 -0.04198 -0.01812 87.23947 361.49953 700.41012 -0.00072 0.00000 0.00000 0.00000 - C 3.88010 3.52954 -0.51270 -0.01820 -0.01442 -0.01951 -258.15631 -537.21557 872.24512 -0.00675 0.00000 0.00000 0.00000 - C 6.79250 2.60834 10.63474 -0.03559 -0.01205 -0.02957 180.74139 -334.93289 -247.57444 -0.00668 0.00000 0.00000 0.00000 - C 1.12129 2.62533 10.32433 -0.02364 0.02486 0.02943 480.74238 270.37375 8.17746 -0.00693 0.00000 0.00000 0.00000 - C 7.45665 3.83480 10.59829 0.06088 -0.00747 -0.00103 -120.26018 165.51372 530.16555 0.02027 0.00000 0.00000 0.00000 - C 0.39872 3.87044 10.52430 0.00160 -0.00484 -0.01956 439.68670 257.84014 -256.41151 -0.02109 0.00000 0.00000 0.00000 -32 -time= 737.000 (fs) Energy= -186.52032 (Hartree) Temperature= 366.507 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.98387 -0.16980 -0.47087 0.02491 -0.01394 -0.00361 277.64681 437.13008 -179.85018 -0.01273 0.00000 0.00000 0.00000 - C 0.30724 -0.16333 -0.41050 0.01577 0.04581 -0.01794 23.80529 663.53745 -993.86479 0.00101 0.00000 0.00000 0.00000 - C 6.68633 1.09039 -0.40405 0.01745 -0.04191 -0.01975 -234.43092 -881.53320 -282.33863 -0.00669 0.00000 0.00000 0.00000 - C -0.39610 1.09205 -0.42257 0.00217 -0.00037 0.01648 -67.30179 1096.98343 -984.51505 -0.00934 0.00000 0.00000 0.00000 - C 2.55811 0.15124 10.37443 -0.03513 -0.02475 0.01806 -428.74881 -116.00729 646.51750 -0.01418 0.00000 0.00000 0.00000 - C 5.33285 0.17722 10.72118 0.02234 0.01088 -0.02886 56.18192 58.55051 27.05712 -0.02709 0.00000 0.00000 0.00000 - C 3.19569 1.38777 10.44366 0.07269 -0.02651 0.00206 36.70394 358.60390 -71.22425 0.01339 0.00000 0.00000 0.00000 - C 4.65649 1.44306 10.59327 -0.02671 -0.03978 -0.00509 711.38780 554.11121 -211.49030 -0.00510 0.00000 0.00000 0.00000 - C 5.98830 2.28576 -0.54906 0.00383 -0.00248 0.00774 -507.64242 210.21082 58.69072 0.02946 0.00000 0.00000 0.00000 - C 0.34536 2.32400 -0.33644 -0.03399 -0.00644 -0.02978 -441.61262 53.57505 -401.91651 -0.00321 0.00000 0.00000 0.00000 - C 6.70186 3.46621 -0.48311 0.00514 0.07960 0.00873 -228.10189 -152.69993 -700.87427 -0.00816 0.00000 0.00000 0.00000 - C -0.39728 3.58318 -0.41351 -0.00239 -0.07078 0.01128 -363.18157 327.01683 -137.93567 0.00782 0.00000 0.00000 0.00000 - C 2.54330 2.57805 10.35635 -0.04056 0.02466 -0.00162 260.36270 -924.58696 806.81960 0.02851 0.00000 0.00000 0.00000 - C 5.33781 2.65934 10.57836 0.03718 -0.01644 0.01669 392.91405 216.26923 -744.02123 0.01258 0.00000 0.00000 0.00000 - C 3.22921 3.77435 10.40866 0.01105 0.07118 0.01256 -372.06882 -382.68318 -21.28523 -0.00638 0.00000 0.00000 0.00000 - C 4.62536 3.86432 10.62485 0.00399 0.00227 -0.01019 -102.81953 470.79699 325.56269 0.01251 0.00000 0.00000 0.00000 - C 1.75149 -0.17107 -0.58380 -0.02500 0.01650 0.02563 -1286.08671 -974.14389 59.03999 0.00552 0.00000 0.00000 0.00000 - C 4.58143 -0.18690 -0.55322 -0.00118 0.02627 -0.00695 -230.83214 -654.17027 919.19771 0.01934 0.00000 0.00000 0.00000 - C 2.45749 1.05366 -0.63891 0.00002 0.01326 0.00342 738.94884 974.86887 -65.40715 -0.00286 0.00000 0.00000 0.00000 - C 3.88870 1.06017 -0.71116 -0.00998 -0.00076 0.02129 -920.74149 -968.89408 320.33128 -0.01299 0.00000 0.00000 0.00000 - C 6.80271 0.12783 10.56986 -0.05356 0.03206 0.00790 -104.56921 138.25806 -414.40050 0.00975 0.00000 0.00000 0.00000 - C 1.12045 0.20548 10.50152 -0.00171 -0.03115 -0.01600 564.11365 -47.30184 343.95262 0.00501 0.00000 0.00000 0.00000 - C 7.47672 1.36426 10.37733 0.01743 0.01943 0.05330 134.05356 -554.39434 -408.30198 -0.02075 0.00000 0.00000 0.00000 - C 0.40176 1.42720 10.48285 -0.00996 -0.01743 -0.02828 881.40184 64.44500 406.32112 0.01003 0.00000 0.00000 0.00000 - C 1.72937 2.28098 -0.50474 0.02783 0.02123 0.00749 74.98018 -708.68960 108.09637 0.00033 0.00000 0.00000 0.00000 - C 4.59394 2.30162 -0.65101 -0.02714 -0.00959 0.01347 283.34903 788.87858 230.20139 -0.00493 0.00000 0.00000 0.00000 - C 2.44165 3.55515 -0.47572 0.01636 -0.04844 -0.01811 191.22382 187.90841 625.47622 -0.00019 0.00000 0.00000 0.00000 - C 3.87677 3.52357 -0.50479 -0.01411 -0.00789 -0.01946 -333.37364 -596.84676 791.57861 -0.00238 0.00000 0.00000 0.00000 - C 6.79284 2.60450 10.63104 -0.03118 -0.00781 -0.02954 33.60757 -384.77448 -369.84752 -0.00620 0.00000 0.00000 0.00000 - C 1.12512 2.62906 10.32562 -0.02504 0.01990 0.02995 383.01859 373.13669 129.83747 -0.00728 0.00000 0.00000 0.00000 - C 7.45797 3.83615 10.60355 0.06124 -0.01056 -0.00346 131.47964 134.62477 525.89362 0.01694 0.00000 0.00000 0.00000 - C 0.40318 3.87282 10.52093 -0.00181 -0.00601 -0.01710 446.33232 237.81997 -337.30080 -0.02175 0.00000 0.00000 0.00000 -32 -time= 738.000 (fs) Energy= -186.52169 (Hartree) Temperature= 373.625 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.98768 -0.16601 -0.47282 0.01626 -0.02183 -0.00381 380.64525 379.47790 -194.79501 -0.01019 0.00000 0.00000 0.00000 - C 0.30813 -0.15480 -0.42118 0.00681 0.03624 -0.01548 89.01481 852.94653 -1068.09202 0.00233 0.00000 0.00000 0.00000 - C 6.68471 1.07985 -0.40769 0.01719 -0.02333 -0.02040 -162.25922 -1054.80455 -364.05190 -0.00780 0.00000 0.00000 0.00000 - C -0.39669 1.10300 -0.43173 -0.00088 -0.01076 0.01641 -58.32058 1095.45439 -916.41748 -0.00715 0.00000 0.00000 0.00000 - C 2.55237 0.14906 10.38164 -0.02428 -0.02164 0.01633 -573.98527 -218.33119 721.13398 -0.01349 0.00000 0.00000 0.00000 - C 5.33434 0.17825 10.72026 0.02080 0.01306 -0.02896 148.54972 103.54638 -92.32075 -0.02517 0.00000 0.00000 0.00000 - C 3.19906 1.39026 10.44303 0.07277 -0.03689 0.00367 337.24272 248.98152 -62.76291 0.01095 0.00000 0.00000 0.00000 - C 4.66250 1.44696 10.59094 -0.03048 -0.04207 -0.00558 600.96668 389.64615 -232.56372 -0.00516 0.00000 0.00000 0.00000 - C 5.98338 2.28776 -0.54815 0.01055 -0.00780 0.00778 -491.80066 199.95670 90.64588 0.02722 0.00000 0.00000 0.00000 - C 0.33954 2.32427 -0.34169 -0.02683 -0.00196 -0.02918 -582.14984 26.93963 -525.06585 -0.00292 0.00000 0.00000 0.00000 - C 6.69980 3.46798 -0.48976 0.00657 0.07712 0.01028 -206.86358 176.42189 -664.82579 -0.00631 0.00000 0.00000 0.00000 - C -0.40101 3.58352 -0.41442 0.00106 -0.06406 0.00937 -373.04156 34.35144 -91.34754 0.00502 0.00000 0.00000 0.00000 - C 2.54422 2.56982 10.36435 -0.04059 0.03722 -0.00365 92.68864 -822.62744 800.09705 0.03217 0.00000 0.00000 0.00000 - C 5.34327 2.66083 10.57161 0.03222 -0.01302 0.01773 546.64050 148.28939 -675.04983 0.01378 0.00000 0.00000 0.00000 - C 3.22594 3.77347 10.40896 0.01380 0.06949 0.01457 -326.38739 -88.38471 30.61015 -0.00881 0.00000 0.00000 0.00000 - C 4.62450 3.86913 10.62768 0.00424 -0.00279 -0.01215 -86.31577 480.17853 283.38625 0.00986 0.00000 0.00000 0.00000 - C 1.73760 -0.18013 -0.58215 -0.00608 0.03109 0.02320 -1389.46525 -905.91581 164.96401 0.00174 0.00000 0.00000 0.00000 - C 4.57908 -0.19235 -0.54432 -0.00065 0.02891 -0.00823 -235.71172 -545.57679 890.40443 0.01515 0.00000 0.00000 0.00000 - C 2.46488 1.06395 -0.63943 -0.01708 -0.00824 0.00484 739.04776 1029.70365 -51.32086 -0.00034 0.00000 0.00000 0.00000 - C 3.87908 1.05045 -0.70708 0.00624 0.01074 0.02151 -962.02038 -972.02927 408.30041 -0.01339 0.00000 0.00000 0.00000 - C 6.79945 0.13054 10.56605 -0.04776 0.02489 0.00917 -325.99618 270.81953 -381.76123 0.01187 0.00000 0.00000 0.00000 - C 1.12602 0.20372 10.50429 -0.00638 -0.02754 -0.01561 557.05138 -176.09644 277.74707 0.00952 0.00000 0.00000 0.00000 - C 7.47878 1.35952 10.37545 0.01984 0.02384 0.05291 206.10716 -474.06446 -187.95062 -0.02100 0.00000 0.00000 0.00000 - C 0.41016 1.42713 10.48574 -0.01635 -0.01670 -0.02865 840.22478 -7.63084 289.36997 0.00642 0.00000 0.00000 0.00000 - C 1.73127 2.27477 -0.50335 0.02440 0.03061 0.00771 190.05726 -620.90961 139.03620 0.00008 0.00000 0.00000 0.00000 - C 4.59565 2.30912 -0.64815 -0.03477 -0.02508 0.01309 171.15111 749.23661 285.86110 -0.00563 0.00000 0.00000 0.00000 - C 2.44424 3.55503 -0.47021 0.00599 -0.05140 -0.01789 258.86430 -12.36214 550.57781 0.00005 0.00000 0.00000 0.00000 - C 3.87285 3.51728 -0.49768 -0.00912 -0.00032 -0.01914 -391.70669 -629.47413 711.09647 0.00214 0.00000 0.00000 0.00000 - C 6.79189 2.60033 10.62612 -0.02400 -0.00244 -0.02887 -95.30511 -417.08241 -492.03719 -0.00505 0.00000 0.00000 0.00000 - C 1.12792 2.63362 10.32816 -0.02555 0.01331 0.02993 279.51203 455.40533 253.62013 -0.00687 0.00000 0.00000 0.00000 - C 7.46181 3.83706 10.60867 0.05727 -0.01175 -0.00612 384.70147 90.96811 511.53324 0.01220 0.00000 0.00000 0.00000 - C 0.40757 3.87495 10.51685 -0.00532 -0.00701 -0.01428 438.86361 212.96614 -408.02146 -0.02120 0.00000 0.00000 0.00000 -32 -time= 739.000 (fs) Energy= -186.52328 (Hartree) Temperature= 383.708 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.99215 -0.16311 -0.47493 0.00631 -0.02858 -0.00402 447.87715 289.21559 -210.60600 -0.00683 0.00000 0.00000 0.00000 - C 0.30931 -0.14477 -0.43251 -0.00335 0.02383 -0.01240 117.18127 1002.79644 -1132.17125 0.00320 0.00000 0.00000 0.00000 - C 6.68380 1.06833 -0.41218 0.01692 -0.00318 -0.02053 -91.16876 -1151.23803 -448.44692 -0.00827 0.00000 0.00000 0.00000 - C -0.39731 1.11351 -0.44022 -0.00411 -0.02122 0.01577 -61.92826 1050.99043 -848.65139 -0.00430 0.00000 0.00000 0.00000 - C 2.54562 0.14598 10.38952 -0.01144 -0.01696 0.01436 -674.34317 -307.78162 788.57595 -0.01176 0.00000 0.00000 0.00000 - C 5.33668 0.17983 10.71814 0.01790 0.01387 -0.02867 234.55362 157.56821 -212.12436 -0.02207 0.00000 0.00000 0.00000 - C 3.20544 1.39123 10.44256 0.06738 -0.04333 0.00486 638.11791 96.45241 -47.65725 0.00778 0.00000 0.00000 0.00000 - C 4.66725 1.44911 10.58839 -0.03170 -0.04215 -0.00598 474.97645 215.71566 -255.70892 -0.00461 0.00000 0.00000 0.00000 - C 5.97890 2.28944 -0.54693 0.01668 -0.01143 0.00763 -448.17203 167.73090 122.74573 0.02317 0.00000 0.00000 0.00000 - C 0.33261 2.32446 -0.34815 -0.01789 0.00256 -0.02803 -693.05827 18.83453 -645.79103 -0.00251 0.00000 0.00000 0.00000 - C 6.69800 3.47293 -0.49598 0.00721 0.06957 0.01164 -179.69122 495.29254 -622.37209 -0.00426 0.00000 0.00000 0.00000 - C -0.40470 3.58122 -0.41495 0.00498 -0.05310 0.00702 -368.64211 -230.50861 -52.66091 0.00170 0.00000 0.00000 0.00000 - C 2.54347 2.56313 10.37220 -0.03675 0.04708 -0.00515 -75.11100 -668.74694 784.94532 0.03374 0.00000 0.00000 0.00000 - C 5.35007 2.66177 10.56559 0.02442 -0.00993 0.01836 679.88149 94.48687 -601.82573 0.01420 0.00000 0.00000 0.00000 - C 3.22325 3.77546 10.40987 0.01504 0.06403 0.01630 -269.31829 198.93509 90.77516 -0.01046 0.00000 0.00000 0.00000 - C 4.62381 3.87381 10.63001 0.00560 -0.00755 -0.01387 -68.77133 468.65066 233.09701 0.00665 0.00000 0.00000 0.00000 - C 1.72345 -0.18790 -0.57954 0.01315 0.04135 0.02055 -1414.60560 -777.35574 260.82980 -0.00170 0.00000 0.00000 0.00000 - C 4.57669 -0.19661 -0.53576 -0.00001 0.02990 -0.00939 -238.40493 -426.02566 856.32691 0.00971 0.00000 0.00000 0.00000 - C 2.47156 1.07391 -0.63974 -0.03290 -0.02697 0.00627 668.44404 995.66587 -31.37935 0.00265 0.00000 0.00000 0.00000 - C 3.86972 1.04118 -0.70211 0.02188 0.02039 0.02139 -936.18720 -927.59270 497.15808 -0.01292 0.00000 0.00000 0.00000 - C 6.79421 0.13427 10.56261 -0.03818 0.01616 0.01028 -523.44103 373.75590 -343.89412 0.01314 0.00000 0.00000 0.00000 - C 1.13133 0.20082 10.50642 -0.01183 -0.02271 -0.01513 530.67063 -289.95041 213.14321 0.01350 0.00000 0.00000 0.00000 - C 7.48167 1.35577 10.37576 0.02054 0.02691 0.05172 288.16948 -375.46926 30.72565 -0.02040 0.00000 0.00000 0.00000 - C 0.41789 1.42636 10.48745 -0.02174 -0.01563 -0.02838 772.63404 -76.68097 170.85168 0.00238 0.00000 0.00000 0.00000 - C 1.73418 2.26983 -0.50164 0.01905 0.03845 0.00768 290.95627 -494.34051 170.86926 -0.00046 0.00000 0.00000 0.00000 - C 4.59592 2.31557 -0.64475 -0.03919 -0.03846 0.01269 27.41202 645.56421 339.91855 -0.00564 0.00000 0.00000 0.00000 - C 2.44707 3.55278 -0.46545 -0.00525 -0.05073 -0.01757 283.65696 -224.86931 476.55453 -0.00012 0.00000 0.00000 0.00000 - C 3.86856 3.51097 -0.49136 -0.00377 0.00767 -0.01864 -429.41632 -630.76585 631.88541 0.00657 0.00000 0.00000 0.00000 - C 6.78994 2.59605 10.62001 -0.01449 0.00362 -0.02750 -194.52322 -427.15030 -611.46683 -0.00328 0.00000 0.00000 0.00000 - C 1.12966 2.63872 10.33193 -0.02523 0.00545 0.02938 173.87341 510.43943 377.30722 -0.00563 0.00000 0.00000 0.00000 - C 7.46803 3.83748 10.61353 0.04948 -0.01112 -0.00887 621.49573 42.39152 486.17119 0.00642 0.00000 0.00000 0.00000 - C 0.41174 3.87679 10.51218 -0.00880 -0.00777 -0.01119 416.88229 183.98965 -467.12454 -0.01959 0.00000 0.00000 0.00000 -32 -time= 740.000 (fs) Energy= -186.52466 (Hartree) Temperature= 393.762 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.99689 -0.16140 -0.47720 -0.00425 -0.03355 -0.00411 473.99378 171.03416 -227.29000 -0.00294 0.00000 0.00000 0.00000 - C 0.31034 -0.13376 -0.44434 -0.01345 0.00990 -0.00890 103.35149 1101.33175 -1183.51776 0.00370 0.00000 0.00000 0.00000 - C 6.68359 1.05669 -0.41751 0.01664 0.01704 -0.02018 -21.20106 -1164.37021 -533.38901 -0.00814 0.00000 0.00000 0.00000 - C -0.39810 1.12314 -0.44806 -0.00733 -0.03115 0.01462 -78.90105 963.24056 -783.54216 -0.00111 0.00000 0.00000 0.00000 - C 2.53841 0.14220 10.39800 0.00264 -0.01109 0.01214 -721.62503 -377.91056 847.87439 -0.00896 0.00000 0.00000 0.00000 - C 5.33977 0.18198 10.71483 0.01373 0.01316 -0.02796 308.58261 214.90767 -330.73439 -0.01798 0.00000 0.00000 0.00000 - C 3.21461 1.39040 10.44228 0.05659 -0.04477 0.00568 916.72500 -82.68429 -27.63611 0.00400 0.00000 0.00000 0.00000 - C 4.67069 1.44953 10.58558 -0.03034 -0.03998 -0.00625 343.92917 41.45306 -280.49854 -0.00347 0.00000 0.00000 0.00000 - C 5.97511 2.29064 -0.54538 0.02149 -0.01317 0.00722 -379.20420 120.47742 154.23361 0.01770 0.00000 0.00000 0.00000 - C 0.32494 2.32476 -0.35576 -0.00790 0.00672 -0.02635 -767.01440 29.39436 -761.76109 -0.00203 0.00000 0.00000 0.00000 - C 6.69650 3.48076 -0.50172 0.00718 0.05737 0.01281 -149.87103 782.91510 -574.30833 -0.00213 0.00000 0.00000 0.00000 - C -0.40818 3.57672 -0.41519 0.00874 -0.03923 0.00427 -348.03890 -450.07085 -23.71934 -0.00175 0.00000 0.00000 0.00000 - C 2.54120 2.55839 10.37983 -0.02920 0.05303 -0.00619 -227.03558 -474.09169 763.57492 0.03308 0.00000 0.00000 0.00000 - C 5.35788 2.66231 10.56033 0.01424 -0.00746 0.01854 780.86412 53.43176 -525.99614 0.01380 0.00000 0.00000 0.00000 - C 3.22118 3.78009 10.41145 0.01503 0.05534 0.01772 -207.13527 463.65626 158.09141 -0.01113 0.00000 0.00000 0.00000 - C 4.62336 3.87819 10.63177 0.00793 -0.01169 -0.01532 -45.60572 437.44678 175.66763 0.00299 0.00000 0.00000 0.00000 - C 1.70985 -0.19397 -0.57608 0.03157 0.04750 0.01784 -1360.22402 -606.37944 345.70679 -0.00466 0.00000 0.00000 0.00000 - C 4.57431 -0.19964 -0.52758 0.00068 0.02933 -0.01044 -238.43213 -302.41237 817.43001 0.00364 0.00000 0.00000 0.00000 - C 2.47689 1.08275 -0.63979 -0.04632 -0.04233 0.00770 532.41894 884.16931 -5.54701 0.00563 0.00000 0.00000 0.00000 - C 3.86126 1.03274 -0.69625 0.03555 0.02798 0.02098 -845.71184 -843.29734 585.53558 -0.01171 0.00000 0.00000 0.00000 - C 6.78740 0.13868 10.55959 -0.02534 0.00688 0.01117 -681.30831 440.55962 -301.47230 0.01355 0.00000 0.00000 0.00000 - C 1.13615 0.19698 10.50793 -0.01779 -0.01699 -0.01457 481.75626 -383.86398 150.49736 0.01673 0.00000 0.00000 0.00000 - C 7.48540 1.35313 10.37820 0.01950 0.02839 0.04976 373.11809 -264.19616 244.48734 -0.01912 0.00000 0.00000 0.00000 - C 0.42471 1.42495 10.48798 -0.02602 -0.01428 -0.02745 682.74267 -141.29340 53.42347 -0.00184 0.00000 0.00000 0.00000 - C 1.73788 2.26647 -0.49961 0.01229 0.04409 0.00731 369.73642 -335.38612 202.54427 -0.00112 0.00000 0.00000 0.00000 - C 4.59458 2.32044 -0.64083 -0.04020 -0.04932 0.01236 -134.60991 486.54230 392.31614 -0.00512 0.00000 0.00000 0.00000 - C 2.44969 3.54843 -0.46141 -0.01634 -0.04663 -0.01710 261.96639 -434.62308 403.85079 -0.00060 0.00000 0.00000 0.00000 - C 3.86411 3.50498 -0.48581 0.00147 0.01540 -0.01796 -445.00326 -599.04063 554.72854 0.01064 0.00000 0.00000 0.00000 - C 6.78740 2.59193 10.61275 -0.00319 0.00993 -0.02545 -254.42175 -412.17065 -725.25693 -0.00097 0.00000 0.00000 0.00000 - C 1.13035 2.64405 10.33692 -0.02401 -0.00318 0.02830 69.54884 532.96251 498.71275 -0.00364 0.00000 0.00000 0.00000 - C 7.47629 3.83745 10.61802 0.03855 -0.00908 -0.01175 826.09848 -3.57514 449.43590 0.00008 0.00000 0.00000 0.00000 - C 0.41555 3.87831 10.50705 -0.01207 -0.00828 -0.00792 380.51120 151.84330 -513.44177 -0.01712 0.00000 0.00000 0.00000 -32 -time= 741.000 (fs) Energy= -186.52559 (Hartree) Temperature= 401.478 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00146 -0.16108 -0.47964 -0.01463 -0.03591 -0.00408 456.42988 32.34412 -244.35064 0.00113 0.00000 0.00000 0.00000 - C 0.31082 -0.12233 -0.45654 -0.02225 -0.00429 -0.00516 47.71552 1142.26161 -1220.37916 0.00389 0.00000 0.00000 0.00000 - C 6.68406 1.04575 -0.42368 0.01607 0.03581 -0.01938 47.58682 -1093.89809 -616.88434 -0.00760 0.00000 0.00000 0.00000 - C -0.39919 1.13149 -0.45529 -0.01021 -0.03983 0.01306 -109.21384 834.47736 -723.17676 0.00216 0.00000 0.00000 0.00000 - C 2.53130 0.13797 10.40698 0.01683 -0.00436 0.00980 -710.73976 -423.73692 898.01482 -0.00527 0.00000 0.00000 0.00000 - C 5.34342 0.18467 10.71036 0.00852 0.01088 -0.02686 365.35712 269.32193 -446.40449 -0.01313 0.00000 0.00000 0.00000 - C 3.22612 1.38772 10.44224 0.04096 -0.04118 0.00621 1150.70657 -267.77245 -4.23173 -0.00012 0.00000 0.00000 0.00000 - C 4.67287 1.44829 10.58252 -0.02653 -0.03579 -0.00638 218.49227 -123.81571 -306.40895 -0.00174 0.00000 0.00000 0.00000 - C 5.97220 2.29130 -0.54354 0.02442 -0.01312 0.00647 -290.34875 66.05539 184.01852 0.01129 0.00000 0.00000 0.00000 - C 0.31694 2.32533 -0.36447 0.00238 0.01013 -0.02417 -799.69085 57.17628 -870.76210 -0.00157 0.00000 0.00000 0.00000 - C 6.69530 3.49096 -0.50694 0.00675 0.04131 0.01382 -120.20138 1020.10644 -521.42476 0.00007 0.00000 0.00000 0.00000 - C -0.41129 3.57060 -0.41525 0.01174 -0.02360 0.00116 -311.90683 -612.23881 -6.12520 -0.00497 0.00000 0.00000 0.00000 - C 2.53772 2.55584 10.38721 -0.01862 0.05465 -0.00681 -347.79185 -254.81099 737.93292 0.03022 0.00000 0.00000 0.00000 - C 5.36628 2.66253 10.55583 0.00241 -0.00568 0.01835 839.74534 22.61825 -449.39297 0.01256 0.00000 0.00000 0.00000 - C 3.21973 3.78702 10.41376 0.01421 0.04410 0.01883 -144.99910 692.46380 231.29264 -0.01072 0.00000 0.00000 0.00000 - C 4.62323 3.88208 10.63289 0.01098 -0.01492 -0.01642 -12.82169 389.11526 112.27203 -0.00095 0.00000 0.00000 0.00000 - C 1.69755 -0.19807 -0.57189 0.04788 0.05024 0.01516 -1229.72298 -409.98513 419.38835 -0.00716 0.00000 0.00000 0.00000 - C 4.57195 -0.20145 -0.51984 0.00149 0.02736 -0.01135 -235.64060 -181.11680 774.17860 -0.00242 0.00000 0.00000 0.00000 - C 2.48030 1.08984 -0.63953 -0.05631 -0.05410 0.00908 340.88480 709.18724 26.21978 0.00808 0.00000 0.00000 0.00000 - C 3.85428 1.02547 -0.68953 0.04587 0.03371 0.02035 -698.76042 -727.59841 672.22106 -0.00995 0.00000 0.00000 0.00000 - C 6.77954 0.14337 10.55704 -0.01000 -0.00183 0.01184 -786.07779 469.01589 -255.34963 0.01310 0.00000 0.00000 0.00000 - C 1.14023 0.19244 10.50883 -0.02372 -0.01067 -0.01401 408.17668 -454.11613 90.20855 0.01898 0.00000 0.00000 0.00000 - C 7.48993 1.35166 10.38270 0.01676 0.02826 0.04704 453.73027 -146.78476 450.14525 -0.01732 0.00000 0.00000 0.00000 - C 0.43046 1.42294 10.48738 -0.02915 -0.01274 -0.02588 575.15983 -200.32612 -60.12566 -0.00592 0.00000 0.00000 0.00000 - C 1.74208 2.26494 -0.49728 0.00454 0.04698 0.00652 420.52758 -153.09061 232.68403 -0.00162 0.00000 0.00000 0.00000 - C 4.59157 2.32326 -0.63639 -0.03786 -0.05727 0.01217 -300.82971 282.64782 443.34546 -0.00425 0.00000 0.00000 0.00000 - C 2.45164 3.54216 -0.45808 -0.02618 -0.03950 -0.01647 194.41397 -627.41434 333.08551 -0.00112 0.00000 0.00000 0.00000 - C 3.85972 3.49963 -0.48101 0.00615 0.02211 -0.01718 -438.93098 -535.35612 480.40639 0.01404 0.00000 0.00000 0.00000 - C 6.78472 2.58822 10.60445 0.00904 0.01600 -0.02276 -267.60882 -371.10313 -830.55833 0.00170 0.00000 0.00000 0.00000 - C 1.13006 2.64925 10.34308 -0.02189 -0.01203 0.02668 -29.72248 519.84892 615.64721 -0.00113 0.00000 0.00000 0.00000 - C 7.48614 3.83703 10.62203 0.02530 -0.00612 -0.01466 985.46803 -41.09134 400.78664 -0.00632 0.00000 0.00000 0.00000 - C 0.41885 3.87948 10.50158 -0.01491 -0.00853 -0.00460 330.61316 117.61555 -546.27302 -0.01393 0.00000 0.00000 0.00000 -32 -time= 742.000 (fs) Energy= -186.52603 (Hartree) Temperature= 405.897 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00542 -0.16224 -0.48226 -0.02410 -0.03479 -0.00385 395.92239 -116.11398 -261.24958 0.00508 0.00000 0.00000 0.00000 - C 0.31037 -0.11109 -0.46896 -0.02853 -0.01792 -0.00132 -44.27586 1124.50520 -1241.77285 0.00376 0.00000 0.00000 0.00000 - C 6.68520 1.03629 -0.43065 0.01470 0.05166 -0.01814 114.01389 -945.85445 -697.07263 -0.00686 0.00000 0.00000 0.00000 - C -0.40070 1.13819 -0.46198 -0.01245 -0.04655 0.01121 -151.44791 669.78716 -669.21490 0.00536 0.00000 0.00000 0.00000 - C 2.52489 0.13355 10.41637 0.02987 0.00290 0.00739 -641.16183 -441.76338 938.47406 -0.00100 0.00000 0.00000 0.00000 - C 5.34743 0.18781 10.70479 0.00258 0.00712 -0.02537 400.59950 314.29480 -557.48716 -0.00784 0.00000 0.00000 0.00000 - C 3.23932 1.38334 10.44245 0.02162 -0.03350 0.00651 1320.04493 -438.04090 21.39863 -0.00423 0.00000 0.00000 0.00000 - C 4.67396 1.44557 10.57919 -0.02055 -0.02996 -0.00632 108.78828 -271.80115 -332.83406 0.00053 0.00000 0.00000 0.00000 - C 5.97031 2.29142 -0.54144 0.02526 -0.01167 0.00544 -189.38681 11.78932 210.70406 0.00444 0.00000 0.00000 0.00000 - C 0.30904 2.32632 -0.37418 0.01227 0.01228 -0.02159 -789.86185 99.04029 -970.74863 -0.00130 0.00000 0.00000 0.00000 - C 6.69437 3.50287 -0.51158 0.00618 0.02239 0.01464 -92.31417 1190.88313 -464.33961 0.00235 0.00000 0.00000 0.00000 - C -0.41393 3.56350 -0.41526 0.01364 -0.00739 -0.00212 -263.36756 -709.83050 -1.36901 -0.00762 0.00000 0.00000 0.00000 - C 2.53348 2.55555 10.39431 -0.00616 0.05242 -0.00713 -424.78317 -28.84804 709.74758 0.02542 0.00000 0.00000 0.00000 - C 5.37478 2.66252 10.55210 -0.01006 -0.00462 0.01777 849.70603 -0.88126 -373.57707 0.01053 0.00000 0.00000 0.00000 - C 3.21887 3.79577 10.41685 0.01301 0.03102 0.01962 -86.26168 874.77779 309.09862 -0.00924 0.00000 0.00000 0.00000 - C 4.62355 3.88535 10.63334 0.01438 -0.01717 -0.01721 32.56826 327.43615 44.32916 -0.00497 0.00000 0.00000 0.00000 - C 1.68724 -0.20009 -0.56707 0.06079 0.05037 0.01253 -1031.78303 -202.28480 482.03051 -0.00929 0.00000 0.00000 0.00000 - C 4.56966 -0.20213 -0.51257 0.00246 0.02409 -0.01213 -229.49550 -68.01163 727.20915 -0.00789 0.00000 0.00000 0.00000 - C 2.48138 1.09470 -0.63890 -0.06206 -0.06231 0.01046 108.05323 485.48786 63.72025 0.00950 0.00000 0.00000 0.00000 - C 3.84919 1.01959 -0.68197 0.05175 0.03780 0.01955 -509.10286 -588.24239 756.29711 -0.00778 0.00000 0.00000 0.00000 - C 6.77126 0.14798 10.55498 0.00689 -0.00926 0.01228 -827.44014 461.45792 -206.45426 0.01186 0.00000 0.00000 0.00000 - C 1.14333 0.18746 10.50915 -0.02887 -0.00420 -0.01350 310.11850 -498.23745 32.23451 0.02009 0.00000 0.00000 0.00000 - C 7.49516 1.35136 10.38915 0.01253 0.02660 0.04361 523.03723 -29.95496 644.58975 -0.01515 0.00000 0.00000 0.00000 - C 0.43501 1.42041 10.48571 -0.03111 -0.01106 -0.02368 454.63044 -253.00210 -167.17661 -0.00958 0.00000 0.00000 0.00000 - C 1.74647 2.26536 -0.49469 -0.00377 0.04655 0.00528 439.28762 41.13069 259.60487 -0.00171 0.00000 0.00000 0.00000 - C 4.58699 2.32372 -0.63146 -0.03260 -0.06199 0.01209 -457.35117 45.85923 493.59491 -0.00319 0.00000 0.00000 0.00000 - C 2.45250 3.53425 -0.45543 -0.03364 -0.02969 -0.01572 86.16642 -790.72609 264.94778 -0.00134 0.00000 0.00000 0.00000 - C 3.85558 3.49519 -0.47691 0.00992 0.02717 -0.01634 -413.49164 -443.95214 409.30693 0.01649 0.00000 0.00000 0.00000 - C 6.78242 2.58517 10.59520 0.02127 0.02144 -0.01951 -230.23161 -304.96347 -924.72287 0.00447 0.00000 0.00000 0.00000 - C 1.12885 2.65395 10.35034 -0.01888 -0.02051 0.02458 -120.23191 470.09678 725.92412 0.00159 0.00000 0.00000 0.00000 - C 7.49704 3.83637 10.62543 0.01072 -0.00270 -0.01748 1090.07472 -66.39040 340.14235 -0.01230 0.00000 0.00000 0.00000 - C 0.42154 3.88031 10.49593 -0.01709 -0.00858 -0.00133 268.97728 82.35276 -565.33514 -0.01020 0.00000 0.00000 0.00000 -32 -time= 743.000 (fs) Energy= -186.52623 (Hartree) Temperature= 407.729 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00838 -0.16484 -0.48503 -0.03192 -0.02965 -0.00343 296.27882 -259.95742 -277.19657 0.00857 0.00000 0.00000 0.00000 - C 0.30875 -0.10058 -0.48143 -0.03141 -0.03039 0.00251 -162.24449 1050.43616 -1247.24842 0.00332 0.00000 0.00000 0.00000 - C 6.68695 1.02897 -0.43837 0.01210 0.06335 -0.01663 174.79057 -732.27360 -772.11476 -0.00612 0.00000 0.00000 0.00000 - C -0.40273 1.14296 -0.46821 -0.01363 -0.05063 0.00916 -202.93004 477.32207 -622.90204 0.00838 0.00000 0.00000 0.00000 - C 2.51971 0.12925 10.42606 0.04049 0.01052 0.00506 -517.64469 -429.74670 969.01083 0.00342 0.00000 0.00000 0.00000 - C 5.35154 0.19125 10.69817 -0.00351 0.00209 -0.02358 411.25858 343.76028 -662.39684 -0.00243 0.00000 0.00000 0.00000 - C 3.25341 1.37758 10.44294 0.00011 -0.02311 0.00668 1409.43442 -576.55638 48.28168 -0.00800 0.00000 0.00000 0.00000 - C 4.67420 1.44161 10.57560 -0.01285 -0.02293 -0.00614 23.84503 -395.66608 -358.98081 0.00329 0.00000 0.00000 0.00000 - C 5.96946 2.29106 -0.53911 0.02409 -0.00931 0.00415 -84.92930 -36.45788 233.16828 -0.00231 0.00000 0.00000 0.00000 - C 0.30165 2.32782 -0.38478 0.02108 0.01279 -0.01871 -739.12922 149.83597 -1060.04847 -0.00134 0.00000 0.00000 0.00000 - C 6.69371 3.51570 -0.51562 0.00581 0.00182 0.01528 -66.77194 1283.47064 -403.82794 0.00478 0.00000 0.00000 0.00000 - C -0.41600 3.55609 -0.41536 0.01429 0.00853 -0.00561 -206.98520 -740.38315 -10.15998 -0.00949 0.00000 0.00000 0.00000 - C 2.52897 2.55743 10.40111 0.00672 0.04730 -0.00722 -450.24140 187.88109 680.22859 0.01908 0.00000 0.00000 0.00000 - C 5.38286 2.66232 10.54910 -0.02199 -0.00406 0.01691 808.13477 -19.96053 -300.12592 0.00779 0.00000 0.00000 0.00000 - C 3.21854 3.80580 10.42076 0.01184 0.01692 0.02007 -32.45756 1003.04992 390.17674 -0.00680 0.00000 0.00000 0.00000 - C 4.62448 3.88792 10.63307 0.01768 -0.01842 -0.01768 92.03160 256.47058 -26.86708 -0.00884 0.00000 0.00000 0.00000 - C 1.67943 -0.20003 -0.56173 0.06918 0.04859 0.00997 -780.44399 5.98307 533.82471 -0.01115 0.00000 0.00000 0.00000 - C 4.56746 -0.20181 -0.50580 0.00357 0.01973 -0.01279 -219.31937 31.58088 677.01685 -0.01231 0.00000 0.00000 0.00000 - C 2.47989 1.09698 -0.63783 -0.06307 -0.06694 0.01184 -148.51597 227.85370 106.93717 0.00957 0.00000 0.00000 0.00000 - C 3.84623 1.01527 -0.67360 0.05249 0.04038 0.01863 -295.14865 -431.96121 837.11406 -0.00539 0.00000 0.00000 0.00000 - C 6.76328 0.15222 10.55342 0.02417 -0.01485 0.01254 -798.96164 423.18828 -155.72778 0.00994 0.00000 0.00000 0.00000 - C 1.14524 0.18230 10.50892 -0.03245 0.00211 -0.01307 190.75339 -515.61118 -23.61539 0.02003 0.00000 0.00000 0.00000 - C 7.50091 1.35216 10.39740 0.00716 0.02360 0.03948 574.83560 80.02001 824.85075 -0.01270 0.00000 0.00000 0.00000 - C 0.43827 1.41743 10.48306 -0.03184 -0.00928 -0.02092 325.99990 -298.71887 -265.09005 -0.01250 0.00000 0.00000 0.00000 - C 1.75071 2.26769 -0.49187 -0.01238 0.04242 0.00358 423.68759 233.59957 281.40012 -0.00119 0.00000 0.00000 0.00000 - C 4.58107 2.32162 -0.62602 -0.02516 -0.06315 0.01216 -592.14619 -210.42477 543.53504 -0.00203 0.00000 0.00000 0.00000 - C 2.45197 3.52512 -0.45343 -0.03773 -0.01755 -0.01477 -52.91566 -913.45717 199.93084 -0.00099 0.00000 0.00000 0.00000 - C 3.85186 3.49187 -0.47350 0.01253 0.03009 -0.01555 -372.47362 -331.60860 341.71233 0.01770 0.00000 0.00000 0.00000 - C 6.78100 2.58301 10.58515 0.03238 0.02597 -0.01574 -142.26650 -216.31955 -1005.41841 0.00707 0.00000 0.00000 0.00000 - C 1.12687 2.65780 10.35861 -0.01503 -0.02807 0.02204 -198.29433 385.31918 827.52574 0.00418 0.00000 0.00000 0.00000 - C 7.50839 3.83559 10.62811 -0.00439 0.00073 -0.02018 1134.42440 -77.54538 267.84852 -0.01746 0.00000 0.00000 0.00000 - C 0.42352 3.88077 10.49022 -0.01840 -0.00852 0.00176 198.34508 46.87706 -570.84179 -0.00605 0.00000 0.00000 0.00000 -32 -time= 744.000 (fs) Energy= -186.52657 (Hartree) Temperature= 409.142 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.01002 -0.16867 -0.48794 -0.03761 -0.02054 -0.00281 164.31584 -382.57602 -291.35835 0.01136 0.00000 0.00000 0.00000 - C 0.30583 -0.09134 -0.49380 -0.03047 -0.04136 0.00625 -292.09780 924.77040 -1236.84328 0.00256 0.00000 0.00000 0.00000 - C 6.68920 1.02427 -0.44678 0.00794 0.07009 -0.01486 224.84378 -470.37193 -840.84851 -0.00550 0.00000 0.00000 0.00000 - C -0.40532 1.14564 -0.47406 -0.01344 -0.05166 0.00703 -259.26198 267.98621 -584.99806 0.01118 0.00000 0.00000 0.00000 - C 2.51621 0.12539 10.43596 0.04755 0.01814 0.00287 -350.21583 -386.24377 989.96571 0.00758 0.00000 0.00000 0.00000 - C 5.35551 0.19478 10.69057 -0.00899 -0.00391 -0.02151 396.74185 352.37398 -759.88276 0.00274 0.00000 0.00000 0.00000 - C 3.26751 1.37086 10.44370 -0.02184 -0.01144 0.00682 1409.90206 -672.11758 75.91580 -0.01117 0.00000 0.00000 0.00000 - C 4.67391 1.43671 10.57176 -0.00412 -0.01511 -0.00577 -29.26096 -490.46796 -384.34010 0.00642 0.00000 0.00000 0.00000 - C 5.96961 2.29031 -0.53660 0.02119 -0.00648 0.00272 14.69266 -74.96941 250.34862 -0.00854 0.00000 0.00000 0.00000 - C 0.29513 2.32984 -0.39615 0.02831 0.01147 -0.01567 -651.96233 202.71002 -1137.39877 -0.00182 0.00000 0.00000 0.00000 - C 6.69328 3.52861 -0.51903 0.00570 -0.01912 0.01572 -42.76284 1290.96821 -340.62959 0.00734 0.00000 0.00000 0.00000 - C -0.41748 3.54904 -0.41570 0.01382 0.02329 -0.00907 -147.91392 -705.11280 -33.33189 -0.01049 0.00000 0.00000 0.00000 - C 2.52475 2.56127 10.40762 0.01854 0.04040 -0.00710 -422.44738 383.43159 650.39007 0.01173 0.00000 0.00000 0.00000 - C 5.39003 2.66196 10.54680 -0.03211 -0.00390 0.01573 717.21749 -36.74705 -230.18247 0.00445 0.00000 0.00000 0.00000 - C 3.21871 3.81653 10.42549 0.01110 0.00247 0.02021 16.50216 1073.00686 473.17568 -0.00360 0.00000 0.00000 0.00000 - C 4.62613 3.88972 10.63207 0.02049 -0.01886 -0.01790 165.13769 180.28480 -99.94417 -0.01229 0.00000 0.00000 0.00000 - C 1.67449 -0.19796 -0.55598 0.07232 0.04535 0.00746 -494.39510 206.88355 575.06116 -0.01280 0.00000 0.00000 0.00000 - C 4.56542 -0.20068 -0.49956 0.00480 0.01453 -0.01331 -204.55477 113.15175 624.15938 -0.01537 0.00000 0.00000 0.00000 - C 2.47580 1.09649 -0.63627 -0.05937 -0.06793 0.01327 -409.27253 -48.93541 155.92726 0.00821 0.00000 0.00000 0.00000 - C 3.84545 1.01262 -0.66446 0.04800 0.04139 0.01752 -78.12118 -265.02377 914.15462 -0.00289 0.00000 0.00000 0.00000 - C 6.75629 0.15583 10.55238 0.04054 -0.01849 0.01265 -699.01335 361.76700 -103.84453 0.00744 0.00000 0.00000 0.00000 - C 1.14580 0.17723 10.50814 -0.03372 0.00781 -0.01273 56.59045 -506.89501 -77.63662 0.01884 0.00000 0.00000 0.00000 - C 7.50696 1.35394 10.40728 0.00103 0.01964 0.03468 604.43680 177.58212 988.12088 -0.01009 0.00000 0.00000 0.00000 - C 0.44021 1.41406 10.47954 -0.03139 -0.00741 -0.01770 194.36152 -337.07821 -351.54685 -0.01445 0.00000 0.00000 0.00000 - C 1.75444 2.27178 -0.48891 -0.02106 0.03444 0.00144 372.52483 408.98397 296.24456 0.00001 0.00000 0.00000 0.00000 - C 4.57411 2.31690 -0.62008 -0.01627 -0.06050 0.01241 -696.15049 -471.51666 593.85257 -0.00086 0.00000 0.00000 0.00000 - C 2.44988 3.51526 -0.45204 -0.03788 -0.00347 -0.01367 -208.90352 -986.03853 138.90375 0.00012 0.00000 0.00000 0.00000 - C 3.84865 3.48980 -0.47072 0.01385 0.03057 -0.01478 -320.64697 -207.19133 277.43350 0.01747 0.00000 0.00000 0.00000 - C 6.78091 2.58192 10.57444 0.04114 0.02943 -0.01154 -8.40052 -108.95548 -1070.44900 0.00920 0.00000 0.00000 0.00000 - C 1.12427 2.66049 10.36780 -0.01046 -0.03417 0.01913 -260.42001 269.24512 918.66060 0.00630 0.00000 0.00000 0.00000 - C 7.51955 3.83485 10.62996 -0.01914 0.00395 -0.02263 1116.26476 -74.54104 184.44005 -0.02143 0.00000 0.00000 0.00000 - C 0.42475 3.88089 10.48459 -0.01865 -0.00850 0.00464 122.26960 11.63636 -563.51926 -0.00167 0.00000 0.00000 0.00000 -32 -time= 745.000 (fs) Energy= -186.52747 (Hartree) Temperature= 412.928 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.01011 -0.17334 -0.49097 -0.04078 -0.00819 -0.00208 8.82275 -467.50527 -302.93419 0.01327 0.00000 0.00000 0.00000 - C 0.30165 -0.08380 -0.50591 -0.02587 -0.05056 0.00983 -418.06901 753.73021 -1210.93421 0.00148 0.00000 0.00000 0.00000 - C 6.69178 1.02246 -0.45580 0.00217 0.07161 -0.01291 257.70478 -180.59140 -902.24295 -0.00496 0.00000 0.00000 0.00000 - C -0.40847 1.14618 -0.47962 -0.01162 -0.04943 0.00488 -314.79570 54.36721 -555.85574 0.01372 0.00000 0.00000 0.00000 - C 2.51468 0.12228 10.44598 0.05030 0.02544 0.00085 -153.57691 -311.26251 1001.89306 0.01111 0.00000 0.00000 0.00000 - C 5.35910 0.19814 10.68208 -0.01309 -0.01038 -0.01933 359.61179 336.20741 -848.76360 0.00739 0.00000 0.00000 0.00000 - C 3.28071 1.36366 10.44474 -0.04238 0.00036 0.00698 1319.64091 -719.44215 104.18368 -0.01355 0.00000 0.00000 0.00000 - C 4.67344 1.43118 10.56768 0.00475 -0.00709 -0.00529 -46.25752 -552.96680 -408.12898 0.00975 0.00000 0.00000 0.00000 - C 5.97063 2.28929 -0.53399 0.01704 -0.00357 0.00127 102.32536 -101.79155 261.67278 -0.01389 0.00000 0.00000 0.00000 - C 0.28978 2.33234 -0.40817 0.03352 0.00833 -0.01246 -534.89248 250.13808 -1202.11415 -0.00277 0.00000 0.00000 0.00000 - C 6.69309 3.54073 -0.52178 0.00579 -0.03891 0.01598 -19.18482 1211.91983 -275.57787 0.00992 0.00000 0.00000 0.00000 - C -0.41839 3.54295 -0.41640 0.01256 0.03615 -0.01238 -90.76742 -608.83925 -70.75627 -0.01061 0.00000 0.00000 0.00000 - C 2.52129 2.56677 10.41383 0.02815 0.03255 -0.00682 -345.75285 550.43495 621.08139 0.00397 0.00000 0.00000 0.00000 - C 5.39587 2.66143 10.54514 -0.03922 -0.00401 0.01430 584.48199 -52.86655 -165.08584 0.00071 0.00000 0.00000 0.00000 - C 3.21933 3.82736 10.43106 0.01102 -0.01158 0.02003 62.40850 1083.19066 556.80798 0.00011 0.00000 0.00000 0.00000 - C 4.62863 3.89074 10.63033 0.02243 -0.01862 -0.01792 249.87228 102.31011 -173.89224 -0.01510 0.00000 0.00000 0.00000 - C 1.67253 -0.19402 -0.54992 0.07002 0.04069 0.00500 -195.36133 394.35340 605.98065 -0.01417 0.00000 0.00000 0.00000 - C 4.56357 -0.19895 -0.49386 0.00597 0.00886 -0.01371 -184.69512 173.22168 569.20569 -0.01698 0.00000 0.00000 0.00000 - C 2.46925 1.09319 -0.63416 -0.05150 -0.06508 0.01482 -654.70324 -329.80510 210.87405 0.00563 0.00000 0.00000 0.00000 - C 3.84666 1.01168 -0.65459 0.03885 0.04058 0.01629 120.36050 -93.92261 986.66038 -0.00039 0.00000 0.00000 0.00000 - C 6.75097 0.15869 10.55186 0.05462 -0.02028 0.01270 -531.35864 285.30307 -51.46989 0.00451 0.00000 0.00000 0.00000 - C 1.14498 0.17249 10.50684 -0.03227 0.01262 -0.01242 -82.80063 -474.61006 -130.19454 0.01667 0.00000 0.00000 0.00000 - C 7.51304 1.35652 10.41860 -0.00535 0.01510 0.02933 608.71862 258.76826 1131.58482 -0.00737 0.00000 0.00000 0.00000 - C 0.44086 1.41038 10.47530 -0.02971 -0.00553 -0.01410 64.62280 -367.72780 -424.66900 -0.01528 0.00000 0.00000 0.00000 - C 1.75729 2.27729 -0.48589 -0.02957 0.02276 -0.00106 285.47718 551.34762 302.26708 0.00180 0.00000 0.00000 0.00000 - C 4.56648 2.30969 -0.61363 -0.00669 -0.05388 0.01276 -763.39593 -721.66493 645.21797 0.00027 0.00000 0.00000 0.00000 - C 2.44623 3.50525 -0.45122 -0.03387 0.01215 -0.01247 -365.50320 -1000.39214 82.44060 0.00198 0.00000 0.00000 0.00000 - C 3.84602 3.48899 -0.46856 0.01383 0.02850 -0.01407 -263.36120 -80.82332 216.38457 0.01570 0.00000 0.00000 0.00000 - C 6.78253 2.58205 10.56326 0.04655 0.03167 -0.00704 161.73060 12.72536 -1118.11928 0.01059 0.00000 0.00000 0.00000 - C 1.12123 2.66177 10.37778 -0.00532 -0.03839 0.01597 -303.64629 127.94114 997.81638 0.00770 0.00000 0.00000 0.00000 - C 7.52992 3.83427 10.63087 -0.03267 0.00680 -0.02480 1037.16863 -58.22506 90.94498 -0.02397 0.00000 0.00000 0.00000 - C 0.42520 3.88066 10.47914 -0.01775 -0.00864 0.00720 45.17562 -23.52250 -544.27729 0.00274 0.00000 0.00000 0.00000 -32 -time= 746.000 (fs) Energy= -186.52924 (Hartree) Temperature= 421.556 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00851 -0.17836 -0.49409 -0.04119 0.00580 -0.00133 -159.76146 -501.37776 -311.43686 0.01417 0.00000 0.00000 0.00000 - C 0.29640 -0.07835 -0.51761 -0.01836 -0.05765 0.01325 -525.02502 544.66257 -1170.21171 0.00009 0.00000 0.00000 0.00000 - C 6.69444 1.02362 -0.46536 -0.00486 0.06825 -0.01080 266.68507 115.48117 -955.54118 -0.00437 0.00000 0.00000 0.00000 - C -0.41210 1.14468 -0.48497 -0.00825 -0.04418 0.00277 -362.83833 -149.99299 -535.57796 0.01593 0.00000 0.00000 0.00000 - C 2.51522 0.12022 10.45603 0.04859 0.03196 -0.00103 54.39745 -206.08830 1005.48132 0.01378 0.00000 0.00000 0.00000 - C 5.36216 0.20107 10.67279 -0.01499 -0.01693 -0.01709 305.49214 293.26438 -928.59229 0.01127 0.00000 0.00000 0.00000 - C 3.29215 1.35648 10.44607 -0.05988 0.01157 0.00723 1144.41581 -717.97065 133.14174 -0.01510 0.00000 0.00000 0.00000 - C 4.67318 1.42536 10.56338 0.01270 0.00075 -0.00470 -26.60904 -582.27613 -429.91434 0.01305 0.00000 0.00000 0.00000 - C 5.97236 2.28812 -0.53132 0.01209 -0.00078 -0.00018 172.80233 -116.55234 267.01204 -0.01812 0.00000 0.00000 0.00000 - C 0.28582 2.33519 -0.42071 0.03647 0.00376 -0.00922 -396.29056 284.58891 -1253.54855 -0.00415 0.00000 0.00000 0.00000 - C 6.69314 3.55124 -0.52388 0.00576 -0.05600 0.01602 4.77549 1051.02856 -209.42547 0.01229 0.00000 0.00000 0.00000 - C -0.41877 3.53836 -0.41762 0.01081 0.04636 -0.01545 -38.83654 -459.38871 -121.87090 -0.00993 0.00000 0.00000 0.00000 - C 2.51900 2.57362 10.41976 0.03478 0.02429 -0.00634 -229.34595 685.01441 592.98346 -0.00356 0.00000 0.00000 0.00000 - C 5.40010 2.66073 10.54409 -0.04256 -0.00431 0.01264 422.33383 -69.43288 -105.89253 -0.00327 0.00000 0.00000 0.00000 - C 3.22041 3.83771 10.43745 0.01161 -0.02442 0.01953 107.96387 1035.30488 639.71361 0.00402 0.00000 0.00000 0.00000 - C 4.63205 3.89100 10.62785 0.02316 -0.01787 -0.01772 342.64271 25.32422 -247.88230 -0.01705 0.00000 0.00000 0.00000 - C 1.67348 -0.18839 -0.54365 0.06255 0.03445 0.00259 94.13381 562.60046 626.74907 -0.01511 0.00000 0.00000 0.00000 - C 4.56197 -0.19685 -0.48874 0.00696 0.00315 -0.01402 -160.00014 209.85482 512.59075 -0.01719 0.00000 0.00000 0.00000 - C 2.46057 1.08720 -0.63144 -0.04020 -0.05817 0.01638 -867.62276 -598.88627 272.24455 0.00229 0.00000 0.00000 0.00000 - C 3.84947 1.01242 -0.64405 0.02617 0.03752 0.01488 281.01770 73.83716 1054.08827 0.00198 0.00000 0.00000 0.00000 - C 6.74792 0.16070 10.55188 0.06512 -0.02042 0.01272 -305.50845 201.45987 1.12626 0.00129 0.00000 0.00000 0.00000 - C 1.14281 0.16826 10.50502 -0.02806 0.01624 -0.01209 -216.20226 -422.42655 -181.44002 0.01374 0.00000 0.00000 0.00000 - C 7.51891 1.35973 10.43112 -0.01159 0.01034 0.02356 586.59709 321.18010 1252.91823 -0.00459 0.00000 0.00000 0.00000 - C 0.44028 1.40647 10.47047 -0.02695 -0.00363 -0.01022 -58.18735 -390.61086 -482.89677 -0.01493 0.00000 0.00000 0.00000 - C 1.75892 2.28375 -0.48291 -0.03766 0.00814 -0.00381 163.22339 645.45646 297.96691 0.00395 0.00000 0.00000 0.00000 - C 4.55857 2.30024 -0.60665 0.00305 -0.04329 0.01310 -791.03282 -944.44995 698.07433 0.00128 0.00000 0.00000 0.00000 - C 2.44117 3.49575 -0.45091 -0.02606 0.02857 -0.01117 -505.54075 -950.14635 30.96157 0.00437 0.00000 0.00000 0.00000 - C 3.84396 3.48936 -0.46698 0.01258 0.02412 -0.01337 -206.16914 37.01779 158.31205 0.01252 0.00000 0.00000 0.00000 - C 6.78607 2.58348 10.55179 0.04778 0.03261 -0.00230 354.20024 143.66075 -1147.14299 0.01106 0.00000 0.00000 0.00000 - C 1.11797 2.66147 10.38842 0.00019 -0.04037 0.01254 -325.62148 -30.78157 1063.94149 0.00823 0.00000 0.00000 0.00000 - C 7.53894 3.83397 10.63075 -0.04424 0.00926 -0.02663 902.11036 -30.11512 -11.50285 -0.02489 0.00000 0.00000 0.00000 - C 0.42492 3.88006 10.47400 -0.01569 -0.00907 0.00944 -28.19922 -59.24005 -514.42895 0.00694 0.00000 0.00000 0.00000 -32 -time= 747.000 (fs) Energy= -186.53197 (Hartree) Temperature= 436.369 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00521 -0.18313 -0.49725 -0.03879 0.01950 -0.00065 -330.02631 -477.39371 -316.83468 0.01403 0.00000 0.00000 0.00000 - C 0.29039 -0.07529 -0.52877 -0.00900 -0.06222 0.01652 -600.90358 306.31541 -1115.32237 -0.00157 0.00000 0.00000 0.00000 - C 6.69691 1.02759 -0.47536 -0.01255 0.06072 -0.00856 246.61033 397.66795 -1000.09633 -0.00350 0.00000 0.00000 0.00000 - C -0.41607 1.14136 -0.49021 -0.00351 -0.03647 0.00068 -396.94776 -332.65484 -524.03614 0.01769 0.00000 0.00000 0.00000 - C 2.51777 0.11948 10.46604 0.04283 0.03711 -0.00279 255.33067 -73.95925 1001.34235 0.01549 0.00000 0.00000 0.00000 - C 5.36459 0.20330 10.66280 -0.01417 -0.02306 -0.01490 243.52033 223.25220 -999.14535 0.01423 0.00000 0.00000 0.00000 - C 3.30112 1.34978 10.44770 -0.07283 0.02183 0.00757 896.86170 -670.13147 163.15170 -0.01587 0.00000 0.00000 0.00000 - C 4.67344 1.41957 10.55888 0.01866 0.00793 -0.00413 25.91495 -579.16564 -449.24348 0.01607 0.00000 0.00000 0.00000 - C 5.97459 2.28693 -0.52865 0.00680 0.00177 -0.00149 222.82097 -119.79646 266.37341 -0.02108 0.00000 0.00000 0.00000 - C 0.28337 2.33819 -0.43363 0.03708 -0.00169 -0.00600 -245.48523 300.11976 -1291.55769 -0.00582 0.00000 0.00000 0.00000 - C 6.69342 3.55944 -0.52531 0.00511 -0.06881 0.01588 28.60625 819.48593 -143.08537 0.01412 0.00000 0.00000 0.00000 - C -0.41871 3.53568 -0.41948 0.00898 0.05327 -0.01818 5.87619 -267.73518 -185.63705 -0.00858 0.00000 0.00000 0.00000 - C 2.51814 2.58148 10.42543 0.03812 0.01596 -0.00565 -85.52430 785.44359 566.87117 -0.01036 0.00000 0.00000 0.00000 - C 5.40256 2.65986 10.54355 -0.04175 -0.00478 0.01074 246.37109 -87.27392 -53.52780 -0.00727 0.00000 0.00000 0.00000 - C 3.22197 3.84705 10.44466 0.01285 -0.03531 0.01874 156.00443 934.31553 720.58168 0.00782 0.00000 0.00000 0.00000 - C 4.63644 3.89051 10.62464 0.02254 -0.01677 -0.01732 438.40874 -48.57803 -321.03301 -0.01801 0.00000 0.00000 0.00000 - C 1.67700 -0.18134 -0.53728 0.05072 0.02608 0.00019 352.78401 705.02525 637.54234 -0.01533 0.00000 0.00000 0.00000 - C 4.56066 -0.19462 -0.48419 0.00753 -0.00210 -0.01425 -131.19926 222.87947 454.71192 -0.01618 0.00000 0.00000 0.00000 - C 2.45024 1.07881 -0.62804 -0.02641 -0.04705 0.01791 -1033.81275 -839.41393 340.06709 -0.00121 0.00000 0.00000 0.00000 - C 3.85336 1.01470 -0.63289 0.01127 0.03177 0.01335 389.25204 228.95123 1115.72312 0.00413 0.00000 0.00000 0.00000 - C 6.74755 0.16187 10.55241 0.07105 -0.01918 0.01273 -36.22897 117.04763 53.80832 -0.00205 0.00000 0.00000 0.00000 - C 1.13949 0.16471 10.50271 -0.02147 0.01852 -0.01172 -332.20834 -355.26890 -231.33137 0.01031 0.00000 0.00000 0.00000 - C 7.52430 1.36337 10.44463 -0.01721 0.00576 0.01759 538.71023 363.94505 1350.45373 -0.00184 0.00000 0.00000 0.00000 - C 0.43858 1.40242 10.46522 -0.02313 -0.00175 -0.00616 -169.58487 -405.62862 -525.04789 -0.01346 0.00000 0.00000 0.00000 - C 1.75900 2.29054 -0.48009 -0.04480 -0.00818 -0.00665 7.53954 679.09369 282.33259 0.00606 0.00000 0.00000 0.00000 - C 4.55078 2.28901 -0.59913 0.01251 -0.02902 0.01335 -778.41932 -1123.44918 752.34036 0.00214 0.00000 0.00000 0.00000 - C 2.43504 3.48743 -0.45106 -0.01535 0.04464 -0.00982 -613.26038 -832.04679 -15.12641 0.00690 0.00000 0.00000 0.00000 - C 3.84241 3.49073 -0.46594 0.01027 0.01787 -0.01261 -154.13872 136.73590 103.15919 0.00820 0.00000 0.00000 0.00000 - C 6.79159 2.58627 10.54022 0.04453 0.03218 0.00252 551.75013 278.50290 -1156.54060 0.01053 0.00000 0.00000 0.00000 - C 1.11473 2.65949 10.39957 0.00571 -0.03997 0.00901 -324.81057 -197.68561 1115.90512 0.00786 0.00000 0.00000 0.00000 - C 7.54614 3.83405 10.62954 -0.05308 0.01133 -0.02811 719.22641 8.15881 -121.51686 -0.02414 0.00000 0.00000 0.00000 - C 0.42399 3.87910 10.46925 -0.01262 -0.00981 0.01138 -93.03766 -96.75879 -475.28168 0.01067 0.00000 0.00000 0.00000 -32 -time= 748.000 (fs) Energy= -186.53557 (Hartree) Temperature= 457.375 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 6.00031 -0.18710 -0.50045 -0.03347 0.03095 -0.00012 -490.37906 -396.77287 -319.39938 0.01289 0.00000 0.00000 0.00000 - C 0.28401 -0.07480 -0.53924 0.00097 -0.06385 0.01959 -638.11710 49.03855 -1046.92335 -0.00343 0.00000 0.00000 0.00000 - C 6.69886 1.03408 -0.48571 -0.01999 0.04990 -0.00625 194.74915 648.70313 -1035.38860 -0.00217 0.00000 0.00000 0.00000 - C -0.42018 1.13652 -0.49542 0.00214 -0.02721 -0.00135 -411.45204 -483.46754 -521.12611 0.01885 0.00000 0.00000 0.00000 - C 2.52210 0.12027 10.47594 0.03387 0.04029 -0.00449 432.42597 79.48339 989.91496 0.01625 0.00000 0.00000 0.00000 - C 5.36644 0.20458 10.65220 -0.01053 -0.02822 -0.01283 184.92345 127.91480 -1060.65498 0.01618 0.00000 0.00000 0.00000 - C 3.30708 1.34398 10.44965 -0.08013 0.03105 0.00803 595.76669 -579.89455 194.57324 -0.01597 0.00000 0.00000 0.00000 - C 4.67447 1.41410 10.55422 0.02180 0.01400 -0.00355 103.08460 -546.38929 -466.21597 0.01851 0.00000 0.00000 0.00000 - C 5.97710 2.28580 -0.52605 0.00145 0.00411 -0.00263 250.95461 -112.50259 260.31711 -0.02268 0.00000 0.00000 0.00000 - C 0.28244 2.34112 -0.44679 0.03530 -0.00729 -0.00282 -92.16356 293.13850 -1316.25448 -0.00755 0.00000 0.00000 0.00000 - C 6.69392 3.56479 -0.52608 0.00338 -0.07613 0.01554 49.74050 534.99476 -77.32826 0.01505 0.00000 0.00000 0.00000 - C -0.41828 3.53521 -0.42209 0.00735 0.05626 -0.02051 43.02876 -47.51259 -260.67472 -0.00674 0.00000 0.00000 0.00000 - C 2.51886 2.58999 10.43086 0.03828 0.00760 -0.00474 72.11253 851.44375 543.61221 -0.01604 0.00000 0.00000 0.00000 - C 5.40330 2.65879 10.54346 -0.03700 -0.00541 0.00859 73.76445 -107.06337 -9.03105 -0.01102 0.00000 0.00000 0.00000 - C 3.22406 3.85494 10.45264 0.01438 -0.04353 0.01769 209.15521 788.30849 798.19114 0.01120 0.00000 0.00000 0.00000 - C 4.64175 3.88933 10.62072 0.02043 -0.01540 -0.01675 531.59880 -117.90413 -392.52869 -0.01789 0.00000 0.00000 0.00000 - C 1.68263 -0.17321 -0.53089 0.03552 0.01519 -0.00212 562.50838 812.84875 638.45115 -0.01448 0.00000 0.00000 0.00000 - C 4.55966 -0.19248 -0.48023 0.00743 -0.00647 -0.01434 -100.07437 214.20940 395.88995 -0.01420 0.00000 0.00000 0.00000 - C 2.43881 1.06847 -0.62389 -0.01098 -0.03177 0.01924 -1142.97524 -1033.95132 414.21294 -0.00420 0.00000 0.00000 0.00000 - C 3.85772 1.01831 -0.62118 -0.00437 0.02313 0.01175 435.86302 360.28858 1171.01318 0.00594 0.00000 0.00000 0.00000 - C 6.75013 0.16225 10.55348 0.07188 -0.01682 0.01268 257.53549 37.73862 106.53471 -0.00534 0.00000 0.00000 0.00000 - C 1.13528 0.16192 10.49991 -0.01325 0.01930 -0.01116 -420.96305 -278.71755 -279.67051 0.00669 0.00000 0.00000 0.00000 - C 7.52897 1.36725 10.45886 -0.02185 0.00165 0.01161 467.58160 387.75011 1423.28921 0.00076 0.00000 0.00000 0.00000 - C 0.43593 1.39829 10.45971 -0.01852 0.00015 -0.00202 -265.19492 -412.86634 -550.40630 -0.01097 0.00000 0.00000 0.00000 - C 1.75722 2.29699 -0.47754 -0.05028 -0.02425 -0.00947 -177.67160 645.25778 254.94301 0.00769 0.00000 0.00000 0.00000 - C 4.54352 2.27657 -0.59105 0.02137 -0.01166 0.01342 -726.66807 -1243.44225 807.66722 0.00283 0.00000 0.00000 0.00000 - C 2.42827 3.48096 -0.45161 -0.00311 0.05881 -0.00852 -676.72550 -647.50219 -55.63070 0.00903 0.00000 0.00000 0.00000 - C 3.84130 3.49283 -0.46543 0.00722 0.01040 -0.01177 -111.68741 210.59925 51.12156 0.00318 0.00000 0.00000 0.00000 - C 6.79895 2.59038 10.52876 0.03704 0.03023 0.00731 735.87661 411.52949 -1146.00508 0.00907 0.00000 0.00000 0.00000 - C 1.11171 2.65586 10.41111 0.01101 -0.03716 0.00531 -301.17314 -362.93140 1153.24986 0.00666 0.00000 0.00000 0.00000 - C 7.55113 3.83460 10.62716 -0.05853 0.01304 -0.02921 499.78505 55.00612 -237.64399 -0.02173 0.00000 0.00000 0.00000 - C 0.42253 3.87772 10.46496 -0.00883 -0.01082 0.01310 -145.20981 -137.33548 -428.09930 0.01364 0.00000 0.00000 0.00000 -32 -time= 749.000 (fs) Energy= -186.53970 (Hartree) Temperature= 483.129 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.99402 -0.18979 -0.50365 -0.02551 0.03866 0.00023 -628.75813 -268.81727 -319.78856 0.01084 0.00000 0.00000 0.00000 - C 0.27767 -0.07695 -0.54889 0.01044 -0.06221 0.02231 -634.11665 -214.96798 -965.83366 -0.00534 0.00000 0.00000 0.00000 - C 6.69998 1.04263 -0.49632 -0.02627 0.03674 -0.00385 112.11355 854.99356 -1061.13020 -0.00027 0.00000 0.00000 0.00000 - C -0.42421 1.13056 -0.50069 0.00810 -0.01736 -0.00328 -402.62290 -595.97904 -526.60021 0.01918 0.00000 0.00000 0.00000 - C 2.52782 0.12273 10.48566 0.02288 0.04085 -0.00619 572.48434 246.05366 971.43187 0.01615 0.00000 0.00000 0.00000 - C 5.36786 0.20469 10.64106 -0.00446 -0.03198 -0.01088 141.37969 11.22357 -1113.59663 0.01709 0.00000 0.00000 0.00000 - C 3.30972 1.33947 10.45192 -0.08120 0.03924 0.00860 264.46153 -451.51723 227.88767 -0.01549 0.00000 0.00000 0.00000 - C 4.67640 1.40922 10.54941 0.02164 0.01864 -0.00299 193.22765 -488.49796 -480.79600 0.02008 0.00000 0.00000 0.00000 - C 5.97967 2.28485 -0.52355 -0.00371 0.00633 -0.00353 256.96224 -95.52134 249.53754 -0.02290 0.00000 0.00000 0.00000 - C 0.28298 2.34375 -0.46007 0.03126 -0.01240 0.00028 53.78093 262.99388 -1327.81745 -0.00909 0.00000 0.00000 0.00000 - C 6.69456 3.56699 -0.52621 0.00036 -0.07719 0.01502 63.70478 220.23088 -12.98606 0.01481 0.00000 0.00000 0.00000 - C -0.41755 3.53706 -0.42554 0.00597 0.05493 -0.02233 73.40815 185.09149 -345.36163 -0.00461 0.00000 0.00000 0.00000 - C 2.52117 2.59882 10.43610 0.03558 -0.00070 -0.00365 230.38710 882.86074 524.10900 -0.02033 0.00000 0.00000 0.00000 - C 5.40251 2.65750 10.54373 -0.02897 -0.00616 0.00623 -79.20619 -129.45688 26.58366 -0.01426 0.00000 0.00000 0.00000 - C 3.22675 3.86102 10.46136 0.01591 -0.04839 0.01641 268.60820 608.33673 871.44421 0.01387 0.00000 0.00000 0.00000 - C 4.64791 3.88752 10.61610 0.01699 -0.01386 -0.01604 616.07938 -181.60085 -461.68073 -0.01669 0.00000 0.00000 0.00000 - C 1.68972 -0.16446 -0.52459 0.01808 0.00141 -0.00425 709.38697 875.62645 629.79908 -0.01231 0.00000 0.00000 0.00000 - C 4.55897 -0.19060 -0.47686 0.00649 -0.00966 -0.01435 -69.33978 187.44217 336.71010 -0.01153 0.00000 0.00000 0.00000 - C 2.42692 1.05681 -0.61895 0.00528 -0.01259 0.02019 -1188.35337 -1165.29519 493.88014 -0.00615 0.00000 0.00000 0.00000 - C 3.86190 1.02287 -0.60898 -0.01950 0.01185 0.01014 417.80147 455.90315 1219.68758 0.00732 0.00000 0.00000 0.00000 - C 6.75568 0.16193 10.55507 0.06752 -0.01354 0.01249 554.72267 -31.81155 159.06103 -0.00838 0.00000 0.00000 0.00000 - C 1.13053 0.15994 10.49666 -0.00428 0.01859 -0.01035 -475.73316 -198.92735 -325.71990 0.00314 0.00000 0.00000 0.00000 - C 7.53275 1.37120 10.47358 -0.02519 -0.00177 0.00576 377.23018 394.55384 1471.40803 0.00305 0.00000 0.00000 0.00000 - C 0.43251 1.39417 10.45413 -0.01332 0.00204 0.00207 -341.76011 -412.26127 -558.66036 -0.00766 0.00000 0.00000 0.00000 - C 1.75337 2.30244 -0.47538 -0.05302 -0.03790 -0.01204 -385.54037 544.98352 215.87211 0.00846 0.00000 0.00000 0.00000 - C 4.53713 2.26366 -0.58242 0.02933 0.00772 0.01318 -638.32007 -1291.67397 863.24708 0.00337 0.00000 0.00000 0.00000 - C 2.42138 3.47691 -0.45252 0.00900 0.06925 -0.00725 -689.59425 -404.36121 -90.75206 0.01021 0.00000 0.00000 0.00000 - C 3.84048 3.49537 -0.46541 0.00373 0.00249 -0.01075 -81.85269 253.59833 2.57391 -0.00201 0.00000 0.00000 0.00000 - C 6.80784 2.59575 10.51761 0.02597 0.02674 0.01187 889.02262 536.51559 -1115.69563 0.00684 0.00000 0.00000 0.00000 - C 1.10916 2.65069 10.42286 0.01575 -0.03215 0.00163 -255.66014 -516.56993 1175.30849 0.00478 0.00000 0.00000 0.00000 - C 7.55371 3.83569 10.62358 -0.06005 0.01439 -0.02992 257.79699 108.91809 -358.30406 -0.01779 0.00000 0.00000 0.00000 - C 0.42072 3.87590 10.46123 -0.00461 -0.01193 0.01463 -181.70063 -182.06661 -373.81836 0.01559 0.00000 0.00000 0.00000 -32 -time= 750.000 (fs) Energy= -186.54385 (Hartree) Temperature= 510.876 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.98668 -0.19088 -0.50683 -0.01532 0.04198 0.00044 -734.27361 -108.99120 -318.75604 0.00807 0.00000 0.00000 0.00000 - C 0.27176 -0.08167 -0.55763 0.01864 -0.05701 0.02456 -590.99592 -472.17297 -873.52873 -0.00710 0.00000 0.00000 0.00000 - C 6.70001 1.05270 -0.50709 -0.03050 0.02206 -0.00145 3.47747 1006.88582 -1076.96237 0.00213 0.00000 0.00000 0.00000 - C -0.42790 1.12388 -0.50609 0.01361 -0.00782 -0.00514 -369.16620 -667.75782 -540.10149 0.01849 0.00000 0.00000 0.00000 - C 2.53449 0.12688 10.49512 0.01099 0.03825 -0.00787 667.05023 414.95546 945.89906 0.01533 0.00000 0.00000 0.00000 - C 5.36909 0.20348 10.62948 0.00335 -0.03384 -0.00904 122.91728 -120.99730 -1158.49877 0.01698 0.00000 0.00000 0.00000 - C 3.30901 1.33657 10.45456 -0.07612 0.04646 0.00917 -71.30233 -289.27785 263.51747 -0.01446 0.00000 0.00000 0.00000 - C 4.67923 1.40510 10.54448 0.01831 0.02150 -0.00246 282.67590 -411.44782 -493.08739 0.02057 0.00000 0.00000 0.00000 - C 5.98208 2.28415 -0.52120 -0.00854 0.00857 -0.00420 241.60627 -69.34671 235.02265 -0.02173 0.00000 0.00000 0.00000 - C 0.28481 2.34587 -0.47333 0.02512 -0.01654 0.00328 182.98947 211.72572 -1326.57784 -0.01013 0.00000 0.00000 0.00000 - C 6.69521 3.56600 -0.52572 -0.00380 -0.07205 0.01427 65.18514 -98.93854 49.18447 0.01329 0.00000 0.00000 0.00000 - C -0.41657 3.54118 -0.42991 0.00473 0.04912 -0.02369 98.08459 412.19777 -437.62558 -0.00232 0.00000 0.00000 0.00000 - C 2.52494 2.60762 10.44119 0.03046 -0.00890 -0.00238 377.44999 879.93516 509.09242 -0.02308 0.00000 0.00000 0.00000 - C 5.40052 2.65595 10.54425 -0.01866 -0.00697 0.00370 -199.02829 -154.93286 52.40619 -0.01677 0.00000 0.00000 0.00000 - C 3.23009 3.86510 10.47075 0.01710 -0.04941 0.01489 334.36451 408.24083 939.35278 0.01555 0.00000 0.00000 0.00000 - C 4.65478 3.88513 10.61082 0.01231 -0.01222 -0.01508 686.28805 -238.90284 -527.89786 -0.01450 0.00000 0.00000 0.00000 - C 1.69756 -0.15564 -0.51847 -0.00046 -0.01506 -0.00612 784.13415 881.46047 612.30106 -0.00876 0.00000 0.00000 0.00000 - C 4.55854 -0.18913 -0.47409 0.00459 -0.01147 -0.01420 -42.51429 147.47382 277.47407 -0.00833 0.00000 0.00000 0.00000 - C 2.41526 1.04464 -0.61318 0.02148 0.00964 0.02069 -1166.53465 -1217.36416 577.44902 -0.00678 0.00000 0.00000 0.00000 - C 3.86527 1.02792 -0.59637 -0.03297 -0.00127 0.00857 337.15733 504.90228 1261.70407 0.00817 0.00000 0.00000 0.00000 - C 6.76402 0.16105 10.55718 0.05840 -0.00951 0.01206 833.86228 -87.79559 210.77367 -0.01095 0.00000 0.00000 0.00000 - C 1.12559 0.15871 10.49297 0.00457 0.01645 -0.00928 -493.43485 -122.07658 -368.42679 -0.00009 0.00000 0.00000 0.00000 - C 7.53548 1.37507 10.48853 -0.02699 -0.00430 0.00015 273.04459 387.22423 1495.31459 0.00484 0.00000 0.00000 0.00000 - C 0.42854 1.39013 10.44863 -0.00791 0.00385 0.00600 -396.87690 -403.84953 -550.02597 -0.00374 0.00000 0.00000 0.00000 - C 1.74732 2.30633 -0.47372 -0.05211 -0.04711 -0.01426 -604.77237 388.27863 166.16501 0.00819 0.00000 0.00000 0.00000 - C 4.53196 2.25106 -0.57324 0.03595 0.02771 0.01263 -517.06002 -1259.76860 917.83162 0.00368 0.00000 0.00000 0.00000 - C 2.41485 3.47573 -0.45373 0.01940 0.07428 -0.00607 -652.40056 -118.05584 -120.65452 0.01002 0.00000 0.00000 0.00000 - C 3.83981 3.49801 -0.46582 0.00020 -0.00507 -0.00954 -66.44264 263.86663 -41.79675 -0.00690 0.00000 0.00000 0.00000 - C 6.81780 2.60222 10.50694 0.01228 0.02154 0.01613 996.38495 647.06488 -1066.52630 0.00410 0.00000 0.00000 0.00000 - C 1.10725 2.64420 10.43468 0.01966 -0.02527 -0.00196 -190.57514 -649.51869 1182.14373 0.00244 0.00000 0.00000 0.00000 - C 7.55381 3.83737 10.61876 -0.05728 0.01534 -0.03012 9.51084 168.39248 -481.91017 -0.01252 0.00000 0.00000 0.00000 - C 0.41871 3.87359 10.45809 -0.00037 -0.01297 0.01598 -200.80530 -231.40926 -313.25533 0.01631 0.00000 0.00000 0.00000 -32 -time= 751.000 (fs) Energy= -186.54743 (Hartree) Temperature= 536.876 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.97870 -0.19023 -0.51000 -0.00370 0.04105 0.00050 -797.61894 64.56276 -316.88796 0.00480 0.00000 0.00000 0.00000 - C 0.26662 -0.08875 -0.56535 0.02515 -0.04818 0.02624 -513.96413 -707.89574 -771.92602 -0.00840 0.00000 0.00000 0.00000 - C 6.69879 1.06368 -0.51792 -0.03200 0.00659 0.00090 -122.64010 1098.08375 -1082.92647 0.00483 0.00000 0.00000 0.00000 - C -0.43103 1.11688 -0.51170 0.01803 0.00071 -0.00690 -312.92329 -700.08339 -561.31142 0.01658 0.00000 0.00000 0.00000 - C 2.54162 0.13261 10.50425 -0.00076 0.03233 -0.00948 712.47597 573.12575 913.42278 0.01395 0.00000 0.00000 0.00000 - C 5.37045 0.20088 10.61752 0.01171 -0.03350 -0.00728 136.73925 -260.90948 -1195.82935 0.01591 0.00000 0.00000 0.00000 - C 3.30515 1.33560 10.45757 -0.06555 0.05253 0.00960 -386.03768 -97.17261 301.47630 -0.01284 0.00000 0.00000 0.00000 - C 4.68281 1.40188 10.53945 0.01243 0.02235 -0.00189 358.37008 -322.54908 -503.21969 0.01983 0.00000 0.00000 0.00000 - C 5.98415 2.28381 -0.51903 -0.01308 0.01084 -0.00462 206.27910 -33.90067 217.70224 -0.01917 0.00000 0.00000 0.00000 - C 0.28768 2.34730 -0.48646 0.01711 -0.01951 0.00614 286.84885 143.36421 -1312.98101 -0.01041 0.00000 0.00000 0.00000 - C 6.69570 3.56203 -0.52464 -0.00854 -0.06136 0.01327 49.47665 -396.81261 108.21161 0.01055 0.00000 0.00000 0.00000 - C -0.41539 3.54733 -0.43527 0.00328 0.03894 -0.02445 117.60539 615.29939 -535.54057 -0.00000 0.00000 0.00000 0.00000 - C 2.52998 2.61605 10.44619 0.02356 -0.01679 -0.00097 503.38659 843.14494 499.30816 -0.02423 0.00000 0.00000 0.00000 - C 5.39775 2.65411 10.54493 -0.00713 -0.00777 0.00107 -276.20691 -183.74563 67.74840 -0.01836 0.00000 0.00000 0.00000 - C 3.23414 3.86714 10.48076 0.01767 -0.04650 0.01315 405.06831 203.96949 1000.96693 0.01609 0.00000 0.00000 0.00000 - C 4.66215 3.88223 10.60492 0.00678 -0.01052 -0.01392 737.16570 -289.42101 -590.21695 -0.01148 0.00000 0.00000 0.00000 - C 1.70539 -0.14745 -0.51260 -0.01877 -0.03323 -0.00767 782.19794 819.19341 587.04937 -0.00403 0.00000 0.00000 0.00000 - C 4.55831 -0.18813 -0.47190 0.00173 -0.01194 -0.01390 -23.55360 100.06254 218.81023 -0.00475 0.00000 0.00000 0.00000 - C 2.40448 1.03287 -0.60655 0.03674 0.03350 0.02068 -1077.75356 -1177.50049 663.04099 -0.00617 0.00000 0.00000 0.00000 - C 3.86728 1.03291 -0.58340 -0.04377 -0.01470 0.00705 200.84612 499.67029 1297.18833 0.00838 0.00000 0.00000 0.00000 - C 6.77477 0.15978 10.55978 0.04532 -0.00484 0.01125 1075.29968 -127.12774 260.67951 -0.01283 0.00000 0.00000 0.00000 - C 1.12085 0.15817 10.48891 0.01263 0.01307 -0.00793 -474.55771 -54.05422 -406.76725 -0.00285 0.00000 0.00000 0.00000 - C 7.53709 1.37876 10.50349 -0.02705 -0.00575 -0.00524 161.44155 369.45097 1495.98856 0.00596 0.00000 0.00000 0.00000 - C 0.42425 1.38625 10.44338 -0.00256 0.00559 0.00969 -429.58256 -387.90553 -525.18364 0.00050 0.00000 0.00000 0.00000 - C 1.73912 2.30826 -0.47264 -0.04670 -0.05057 -0.01601 -820.23826 193.48590 107.25224 0.00691 0.00000 0.00000 0.00000 - C 4.52828 2.23961 -0.56354 0.04069 0.04661 0.01170 -368.44054 -1145.21383 970.10133 0.00367 0.00000 0.00000 0.00000 - C 2.40913 3.47762 -0.45519 0.02690 0.07291 -0.00494 -572.20306 189.07485 -145.71696 0.00831 0.00000 0.00000 0.00000 - C 3.83916 3.50044 -0.46664 -0.00299 -0.01162 -0.00814 -65.61895 242.90225 -81.20307 -0.01107 0.00000 0.00000 0.00000 - C 6.82827 2.60958 10.49694 -0.00285 0.01467 0.01998 1047.15640 736.11026 -999.80672 0.00108 0.00000 0.00000 0.00000 - C 1.10616 2.63666 10.44642 0.02252 -0.01692 -0.00540 -109.31960 -753.98835 1174.07623 -0.00019 0.00000 0.00000 0.00000 - C 7.55153 3.83969 10.61269 -0.05014 0.01574 -0.02985 -227.34899 231.81799 -606.38105 -0.00623 0.00000 0.00000 0.00000 - C 0.41669 3.87074 10.45562 0.00358 -0.01371 0.01716 -202.34970 -285.03834 -247.12511 0.01570 0.00000 0.00000 0.00000 -32 -time= 752.000 (fs) Energy= -186.54991 (Hartree) Temperature= 557.203 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.97057 -0.18789 -0.51315 0.00827 0.03668 0.00050 -812.96050 234.27535 -314.81462 0.00128 0.00000 0.00000 0.00000 - C 0.26252 -0.09782 -0.57198 0.02997 -0.03591 0.02723 -409.99442 -907.08096 -663.42722 -0.00897 0.00000 0.00000 0.00000 - C 6.69624 1.07493 -0.52871 -0.03038 -0.00899 0.00313 -254.98900 1125.32698 -1079.18538 0.00748 0.00000 0.00000 0.00000 - C -0.43342 1.10991 -0.51760 0.02077 0.00783 -0.00845 -238.39565 -697.14270 -589.80099 0.01335 0.00000 0.00000 0.00000 - C 2.54871 0.13968 10.51299 -0.01164 0.02338 -0.01098 709.28182 706.77924 874.25585 0.01213 0.00000 0.00000 0.00000 - C 5.37230 0.19688 10.60526 0.01960 -0.03077 -0.00550 185.14240 -399.42878 -1225.90120 0.01392 0.00000 0.00000 0.00000 - C 3.29858 1.33680 10.46099 -0.05073 0.05719 0.00987 -657.07651 120.01737 341.21115 -0.01058 0.00000 0.00000 0.00000 - C 4.68691 1.39958 10.53434 0.00509 0.02115 -0.00119 409.72333 -230.13946 -510.99413 0.01781 0.00000 0.00000 0.00000 - C 5.98567 2.28392 -0.51704 -0.01723 0.01304 -0.00475 152.16742 10.91611 198.64286 -0.01527 0.00000 0.00000 0.00000 - C 0.29126 2.34793 -0.49934 0.00748 -0.02127 0.00875 357.56206 62.68443 -1287.58799 -0.00979 0.00000 0.00000 0.00000 - C 6.69584 3.55553 -0.52301 -0.01305 -0.04635 0.01198 14.14287 -650.49319 163.11745 0.00679 0.00000 0.00000 0.00000 - C -0.41408 3.55510 -0.44164 0.00121 0.02475 -0.02462 131.14684 776.28346 -636.60010 0.00223 0.00000 0.00000 0.00000 - C 2.53598 2.62379 10.45114 0.01536 -0.02401 0.00049 600.75750 773.71783 495.30873 -0.02385 0.00000 0.00000 0.00000 - C 5.39470 2.65195 10.54565 0.00454 -0.00850 -0.00156 -305.73773 -215.85813 72.20941 -0.01892 0.00000 0.00000 0.00000 - C 3.23892 3.86726 10.49131 0.01748 -0.03988 0.01114 478.11325 11.72880 1055.36836 0.01544 0.00000 0.00000 0.00000 - C 4.66980 3.87890 10.59844 0.00082 -0.00877 -0.01255 765.18405 -332.92395 -647.72654 -0.00784 0.00000 0.00000 0.00000 - C 1.71243 -0.14063 -0.50705 -0.03540 -0.05119 -0.00894 704.57651 681.80251 555.37402 0.00141 0.00000 0.00000 0.00000 - C 4.55814 -0.18762 -0.47029 -0.00193 -0.01130 -0.01340 -16.44858 50.69540 161.37307 -0.00088 0.00000 0.00000 0.00000 - C 2.39522 1.02248 -0.59906 0.04978 0.05667 0.02026 -925.89082 -1039.00258 748.55302 -0.00471 0.00000 0.00000 0.00000 - C 3.86748 1.03730 -0.57013 -0.05111 -0.02660 0.00554 19.85572 438.91071 1326.35759 0.00792 0.00000 0.00000 0.00000 - C 6.78739 0.15831 10.56286 0.02931 0.00040 0.00997 1262.66145 -147.13451 307.23497 -0.01381 0.00000 0.00000 0.00000 - C 1.11662 0.15817 10.48451 0.01938 0.00872 -0.00633 -422.37453 -0.00877 -439.54421 -0.00500 0.00000 0.00000 0.00000 - C 7.53759 1.38222 10.51823 -0.02539 -0.00608 -0.01038 49.57880 345.66496 1474.35525 0.00630 0.00000 0.00000 0.00000 - C 0.41985 1.38260 10.43853 0.00244 0.00719 0.01312 -440.18920 -364.80719 -485.08756 0.00479 0.00000 0.00000 0.00000 - C 1.72898 2.30810 -0.47223 -0.03659 -0.04815 -0.01720 -1013.36050 -15.61120 41.09198 0.00495 0.00000 0.00000 0.00000 - C 4.52628 2.23008 -0.55335 0.04291 0.06242 0.01038 -200.24226 -952.52326 1018.51422 0.00320 0.00000 0.00000 0.00000 - C 2.40452 3.48253 -0.45685 0.03092 0.06501 -0.00385 -461.01806 490.51624 -166.10328 0.00520 0.00000 0.00000 0.00000 - C 3.83838 3.50239 -0.46779 -0.00552 -0.01666 -0.00655 -78.02458 194.83864 -114.83404 -0.01420 0.00000 0.00000 0.00000 - C 6.83863 2.61755 10.48777 -0.01834 0.00628 0.02333 1035.32050 796.75770 -917.17218 -0.00199 0.00000 0.00000 0.00000 - C 1.10600 2.62842 10.45794 0.02418 -0.00775 -0.00864 -16.25405 -823.94495 1151.75856 -0.00290 0.00000 0.00000 0.00000 - C 7.54719 3.84266 10.60540 -0.03905 0.01540 -0.02907 -434.67186 296.89939 -729.78037 0.00070 0.00000 0.00000 0.00000 - C 0.41481 3.86732 10.45386 0.00701 -0.01397 0.01813 -187.58625 -341.71544 -176.16667 0.01380 0.00000 0.00000 0.00000 -32 -time= 753.000 (fs) Energy= -186.55103 (Hartree) Temperature= 569.128 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.96279 -0.18403 -0.51628 0.01955 0.02997 0.00054 -778.77925 385.95175 -312.70913 -0.00221 0.00000 0.00000 0.00000 - C 0.25966 -0.10838 -0.57749 0.03333 -0.02081 0.02746 -286.09829 -1055.56323 -550.83137 -0.00855 0.00000 0.00000 0.00000 - C 6.69243 1.08581 -0.53938 -0.02572 -0.02408 0.00518 -380.59809 1088.16629 -1066.23883 0.00970 0.00000 0.00000 0.00000 - C -0.43494 1.10326 -0.52385 0.02150 0.01332 -0.00982 -152.55874 -664.78083 -624.69970 0.00887 0.00000 0.00000 0.00000 - C 2.55532 0.14771 10.52128 -0.02096 0.01223 -0.01229 661.15473 803.44785 828.88277 0.00995 0.00000 0.00000 0.00000 - C 5.37497 0.19161 10.59277 0.02599 -0.02575 -0.00366 266.14438 -526.64390 -1248.62765 0.01111 0.00000 0.00000 0.00000 - C 3.28991 1.34037 10.46481 -0.03317 0.05985 0.00985 -866.82678 356.46854 382.05180 -0.00768 0.00000 0.00000 0.00000 - C 4.69122 1.39815 10.52918 -0.00263 0.01807 -0.00036 430.73688 -142.69985 -515.91249 0.01461 0.00000 0.00000 0.00000 - C 5.98648 2.28457 -0.51525 -0.02101 0.01494 -0.00467 80.89956 64.81892 179.04167 -0.01016 0.00000 0.00000 0.00000 - C 0.29514 2.34768 -0.51185 -0.00340 -0.02197 0.01104 388.46081 -25.24388 -1251.39308 -0.00827 0.00000 0.00000 0.00000 - C 6.69545 3.54710 -0.52088 -0.01649 -0.02843 0.01037 -39.82943 -842.11598 212.66651 0.00235 0.00000 0.00000 0.00000 - C -0.41272 3.56388 -0.44902 -0.00191 0.00728 -0.02414 136.12084 878.60605 -738.37864 0.00432 0.00000 0.00000 0.00000 - C 2.54263 2.63053 10.45611 0.00650 -0.03013 0.00199 664.26086 674.46981 497.35971 -0.02207 0.00000 0.00000 0.00000 - C 5.39183 2.64944 10.54631 0.01549 -0.00902 -0.00414 -286.98637 -250.97837 65.78077 -0.01839 0.00000 0.00000 0.00000 - C 3.24443 3.86573 10.50233 0.01646 -0.03028 0.00889 550.35226 -153.16761 1101.46570 0.01366 0.00000 0.00000 0.00000 - C 4.67748 3.87521 10.59145 -0.00510 -0.00710 -0.01093 768.56899 -369.19551 -699.60743 -0.00382 0.00000 0.00000 0.00000 - C 1.71801 -0.13593 -0.50186 -0.04871 -0.06601 -0.01018 558.18588 470.17179 518.41431 0.00689 0.00000 0.00000 0.00000 - C 4.55790 -0.18758 -0.46923 -0.00610 -0.00981 -0.01271 -24.45298 3.98832 105.98486 0.00315 0.00000 0.00000 0.00000 - C 2.38802 1.01443 -0.59074 0.05911 0.07614 0.01956 -720.09684 -804.71230 832.33379 -0.00297 0.00000 0.00000 0.00000 - C 3.86556 1.04059 -0.55664 -0.05423 -0.03500 0.00406 -191.46511 328.95666 1349.26589 0.00684 0.00000 0.00000 0.00000 - C 6.80123 0.15685 10.56634 0.01149 0.00607 0.00824 1383.81296 -145.48673 348.46965 -0.01374 0.00000 0.00000 0.00000 - C 1.11320 0.15853 10.47985 0.02450 0.00373 -0.00456 -342.26328 36.05745 -465.69812 -0.00650 0.00000 0.00000 0.00000 - C 7.53703 1.38543 10.53255 -0.02205 -0.00534 -0.01525 -55.42682 320.52061 1431.46189 0.00588 0.00000 0.00000 0.00000 - C 0.41555 1.37925 10.43422 0.00689 0.00860 0.01625 -430.12824 -335.05563 -430.83933 0.00880 0.00000 0.00000 0.00000 - C 1.71734 2.30596 -0.47253 -0.02225 -0.04079 -0.01778 -1164.65081 -214.69560 -29.99262 0.00281 0.00000 0.00000 0.00000 - C 4.52605 2.22314 -0.54274 0.04197 0.07341 0.00874 -22.86408 -694.44292 1061.44096 0.00217 0.00000 0.00000 0.00000 - C 2.40119 3.49012 -0.45867 0.03152 0.05162 -0.00282 -333.20513 759.32191 -182.00565 0.00117 0.00000 0.00000 0.00000 - C 3.83737 3.50365 -0.46920 -0.00705 -0.01989 -0.00480 -100.86881 125.94418 -141.88261 -0.01612 0.00000 0.00000 0.00000 - C 6.84822 2.62577 10.47957 -0.03312 -0.00316 0.02613 959.47291 822.74031 -820.68683 -0.00494 0.00000 0.00000 0.00000 - C 1.10683 2.61986 10.46910 0.02456 0.00165 -0.01163 83.69651 -855.96436 1116.04516 -0.00552 0.00000 0.00000 0.00000 - C 7.54122 3.84626 10.59690 -0.02467 0.01403 -0.02775 -596.15057 360.59629 -849.95590 0.00785 0.00000 0.00000 0.00000 - C 0.41322 3.86333 10.45285 0.00982 -0.01349 0.01886 -158.61795 -399.48003 -101.20604 0.01080 0.00000 0.00000 0.00000 -32 -time= 754.000 (fs) Energy= -186.55090 (Hartree) Temperature= 572.190 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.95581 -0.17893 -0.51938 0.02904 0.02194 0.00062 -697.96497 509.87864 -310.42505 -0.00545 0.00000 0.00000 0.00000 - C 0.25818 -0.11979 -0.58186 0.03546 -0.00378 0.02693 -148.31816 -1141.58292 -437.26739 -0.00698 0.00000 0.00000 0.00000 - C 6.68756 1.09570 -0.54982 -0.01863 -0.03786 0.00702 -486.96264 988.63115 -1044.76380 0.01115 0.00000 0.00000 0.00000 - C -0.43558 1.09717 -0.53050 0.02023 0.01723 -0.01095 -63.67918 -609.70212 -665.26551 0.00343 0.00000 0.00000 0.00000 - C 2.56107 0.15625 10.52906 -0.02831 0.00007 -0.01341 574.46380 854.03854 778.10688 0.00741 0.00000 0.00000 0.00000 - C 5.37870 0.18528 10.58013 0.03019 -0.01875 -0.00167 373.58788 -633.07833 -1263.71710 0.00764 0.00000 0.00000 0.00000 - C 3.27987 1.34641 10.46904 -0.01448 0.05978 0.00954 -1003.99920 603.94911 422.83269 -0.00426 0.00000 0.00000 0.00000 - C 4.69541 1.39747 10.52401 -0.00966 0.01347 0.00063 419.83273 -67.98042 -517.34401 0.01043 0.00000 0.00000 0.00000 - C 5.98642 2.28584 -0.51365 -0.02418 0.01616 -0.00437 -5.96435 126.60814 159.77662 -0.00408 0.00000 0.00000 0.00000 - C 0.29889 2.34652 -0.52391 -0.01497 -0.02177 0.01288 374.40863 -116.05325 -1205.71506 -0.00600 0.00000 0.00000 0.00000 - C 6.69437 3.53751 -0.51832 -0.01822 -0.00905 0.00846 -108.01591 -959.63321 255.59685 -0.00235 0.00000 0.00000 0.00000 - C -0.41144 3.57297 -0.45740 -0.00623 -0.01236 -0.02310 128.20068 908.71598 -838.16185 0.00619 0.00000 0.00000 0.00000 - C 2.54954 2.63603 10.46117 -0.00245 -0.03449 0.00345 691.13319 549.90207 505.61583 -0.01903 0.00000 0.00000 0.00000 - C 5.38960 2.64656 10.54679 0.02494 -0.00931 -0.00651 -222.95911 -288.25340 48.71302 -0.01681 0.00000 0.00000 0.00000 - C 3.25061 3.86294 10.51371 0.01462 -0.01873 0.00634 618.39114 -278.32592 1138.25823 0.01092 0.00000 0.00000 0.00000 - C 4.68496 3.87123 10.58400 -0.01044 -0.00543 -0.00914 747.48626 -398.53636 -744.76257 0.00035 0.00000 0.00000 0.00000 - C 1.72158 -0.13396 -0.49710 -0.05701 -0.07455 -0.01140 356.76229 197.25312 476.38619 0.01164 0.00000 0.00000 0.00000 - C 4.55740 -0.18795 -0.46869 -0.01038 -0.00780 -0.01182 -49.66461 -36.56313 53.46739 0.00715 0.00000 0.00000 0.00000 - C 2.38326 1.00953 -0.58161 0.06322 0.08883 0.01883 -475.73536 -489.90714 913.22931 -0.00156 0.00000 0.00000 0.00000 - C 3.86140 1.04243 -0.54298 -0.05277 -0.03852 0.00260 -415.69585 184.28306 1366.08803 0.00528 0.00000 0.00000 0.00000 - C 6.81555 0.15565 10.57017 -0.00694 0.01205 0.00604 1431.29689 -120.36489 382.56876 -0.01258 0.00000 0.00000 0.00000 - C 1.11079 0.15905 10.47501 0.02789 -0.00149 -0.00256 -240.96600 51.51400 -484.49336 -0.00734 0.00000 0.00000 0.00000 - C 7.53557 1.38841 10.54623 -0.01728 -0.00366 -0.01972 -146.59852 298.46229 1368.46176 0.00483 0.00000 0.00000 0.00000 - C 0.41153 1.37626 10.43058 0.01070 0.00980 0.01905 -401.66414 -299.46192 -363.59512 0.01225 0.00000 0.00000 0.00000 - C 1.70477 2.30212 -0.47357 -0.00480 -0.03005 -0.01772 -1256.67429 -383.32366 -103.46428 0.00100 0.00000 0.00000 0.00000 - C 4.52755 2.21923 -0.53176 0.03742 0.07843 0.00687 150.64752 -390.91129 1097.63141 0.00050 0.00000 0.00000 0.00000 - C 2.39916 3.49985 -0.46060 0.02931 0.03433 -0.00185 -202.87997 972.77869 -193.61704 -0.00308 0.00000 0.00000 0.00000 - C 3.83607 3.50408 -0.47082 -0.00735 -0.02117 -0.00294 -130.04408 43.72338 -161.69041 -0.01681 0.00000 0.00000 0.00000 - C 6.85645 2.63387 10.47244 -0.04623 -0.01305 0.02839 822.51161 809.71280 -712.60901 -0.00763 0.00000 0.00000 0.00000 - C 1.10869 2.61137 10.47978 0.02362 0.01070 -0.01427 185.24631 -849.13527 1068.01959 -0.00796 0.00000 0.00000 0.00000 - C 7.53424 3.85045 10.58725 -0.00823 0.01135 -0.02586 -698.14672 418.60691 -964.66235 0.01476 0.00000 0.00000 0.00000 - C 0.41204 3.85877 10.45262 0.01198 -0.01229 0.01918 -118.03588 -455.24465 -23.19869 0.00702 0.00000 0.00000 0.00000 -32 -time= 755.000 (fs) Energy= -186.54991 (Hartree) Temperature= 568.174 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.95003 -0.17292 -0.52246 0.03598 0.01344 0.00079 -577.89119 600.58768 -307.79190 -0.00829 0.00000 0.00000 0.00000 - C 0.25816 -0.13136 -0.58512 0.03639 0.01381 0.02574 -1.73161 -1157.22867 -325.88070 -0.00434 0.00000 0.00000 0.00000 - C 6.68192 1.10402 -0.55998 -0.00993 -0.04945 0.00860 -563.99479 832.07848 -1015.67684 0.01156 0.00000 0.00000 0.00000 - C -0.43538 1.09178 -0.53761 0.01724 0.01967 -0.01170 19.95185 -538.44600 -710.47426 -0.00251 0.00000 0.00000 0.00000 - C 2.56564 0.16480 10.53629 -0.03329 -0.01171 -0.01431 457.38766 854.30864 722.70565 0.00454 0.00000 0.00000 0.00000 - C 5.38369 0.17818 10.56743 0.03173 -0.01039 0.00047 498.40556 -710.60102 -1270.55579 0.00368 0.00000 0.00000 0.00000 - C 3.26923 1.35492 10.47366 0.00395 0.05621 0.00894 -1063.89377 851.10610 462.34364 -0.00052 0.00000 0.00000 0.00000 - C 4.69921 1.39735 10.51886 -0.01534 0.00788 0.00171 379.88741 -12.30287 -514.68652 0.00558 0.00000 0.00000 0.00000 - C 5.98536 2.28777 -0.51223 -0.02641 0.01624 -0.00394 -105.94556 193.43345 141.75885 0.00253 0.00000 0.00000 0.00000 - C 0.30201 2.34446 -0.53543 -0.02655 -0.02086 0.01425 312.51657 -206.06652 -1152.40712 -0.00326 0.00000 0.00000 0.00000 - C 6.69253 3.52754 -0.51542 -0.01798 0.01035 0.00626 -183.35974 -997.05223 290.63905 -0.00685 0.00000 0.00000 0.00000 - C -0.41041 3.58155 -0.46674 -0.01157 -0.03269 -0.02154 102.44864 857.61860 -933.62214 0.00778 0.00000 0.00000 0.00000 - C 2.55635 2.64010 10.46637 -0.01097 -0.03650 0.00487 681.00251 407.29643 519.94673 -0.01492 0.00000 0.00000 0.00000 - C 5.38840 2.64329 10.54701 0.03233 -0.00927 -0.00866 -119.83731 -326.75692 21.87091 -0.01427 0.00000 0.00000 0.00000 - C 3.25740 3.85939 10.52535 0.01198 -0.00642 0.00351 678.84723 -355.77382 1164.52146 0.00745 0.00000 0.00000 0.00000 - C 4.69200 3.86702 10.57617 -0.01479 -0.00383 -0.00717 704.29503 -421.00141 -782.50028 0.00444 0.00000 0.00000 0.00000 - C 1.72279 -0.13507 -0.49280 -0.05931 -0.07444 -0.01276 121.05628 -110.97155 429.30805 0.01502 0.00000 0.00000 0.00000 - C 4.55647 -0.18864 -0.46865 -0.01432 -0.00554 -0.01076 -92.59069 -68.80291 4.65494 0.01085 0.00000 0.00000 0.00000 - C 2.38112 1.00830 -0.57170 0.06114 0.09237 0.01813 -214.36441 -122.64758 991.15377 -0.00092 0.00000 0.00000 0.00000 - C 3.85506 1.04268 -0.52921 -0.04672 -0.03673 0.00114 -633.89923 25.02876 1376.88838 0.00348 0.00000 0.00000 0.00000 - C 6.82957 0.15495 10.57424 -0.02477 0.01789 0.00351 1402.57674 -70.54050 407.62017 -0.01039 0.00000 0.00000 0.00000 - C 1.10953 0.15950 10.47006 0.02955 -0.00656 -0.00046 -125.65776 45.35178 -495.00387 -0.00757 0.00000 0.00000 0.00000 - C 7.53338 1.39124 10.55910 -0.01147 -0.00131 -0.02371 -218.04953 283.32480 1286.98691 0.00334 0.00000 0.00000 0.00000 - C 0.40795 1.37367 10.42773 0.01386 0.01075 0.02149 -357.43378 -258.93012 -284.78448 0.01489 0.00000 0.00000 0.00000 - C 1.69200 2.29705 -0.47533 0.01420 -0.01769 -0.01704 -1276.53286 -507.55120 -176.65070 -0.00014 0.00000 0.00000 0.00000 - C 4.53061 2.21856 -0.52050 0.02931 0.07714 0.00486 305.37114 -66.65374 1126.08306 -0.00174 0.00000 0.00000 0.00000 - C 2.39834 3.51100 -0.46261 0.02506 0.01489 -0.00098 -81.71180 1114.70103 -201.20597 -0.00681 0.00000 0.00000 0.00000 - C 3.83446 3.50364 -0.47256 -0.00634 -0.02054 -0.00104 -160.42230 -43.82200 -173.77052 -0.01637 0.00000 0.00000 0.00000 - C 6.86276 2.64143 10.46649 -0.05683 -0.02246 0.03006 631.37439 755.77207 -595.17411 -0.00994 0.00000 0.00000 0.00000 - C 1.11151 2.60332 10.48987 0.02141 0.01879 -0.01660 282.89006 -804.91588 1009.07019 -0.01010 0.00000 0.00000 0.00000 - C 7.52692 3.85511 10.57653 0.00894 0.00718 -0.02346 -732.18075 465.52952 -1071.51822 0.02092 0.00000 0.00000 0.00000 - C 0.41136 3.85371 10.45318 0.01360 -0.01029 0.01908 -68.51400 -506.07239 56.15166 0.00287 0.00000 0.00000 0.00000 -32 -time= 756.000 (fs) Energy= -186.54846 (Hartree) Temperature= 559.826 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.94574 -0.16636 -0.52550 0.03978 0.00500 0.00110 -429.15501 656.17348 -304.41533 -0.01059 0.00000 0.00000 0.00000 - C 0.25965 -0.14237 -0.58732 0.03585 0.03017 0.02404 148.70016 -1100.11283 -219.35133 -0.00094 0.00000 0.00000 0.00000 - C 6.67587 1.11030 -0.56978 -0.00082 -0.05794 0.00998 -605.07835 627.63553 -980.02981 0.01087 0.00000 0.00000 0.00000 - C -0.43447 1.08721 -0.54519 0.01297 0.02074 -0.01207 91.21116 -457.10809 -758.76012 -0.00831 0.00000 0.00000 0.00000 - C 2.56884 0.17286 10.54293 -0.03566 -0.02170 -0.01499 319.73246 805.88804 663.62584 0.00136 0.00000 0.00000 0.00000 - C 5.38998 0.17064 10.55474 0.03050 -0.00132 0.00276 629.57991 -753.53805 -1268.51351 -0.00052 0.00000 0.00000 0.00000 - C 3.25876 1.36575 10.47865 0.02088 0.04843 0.00811 -1047.57969 1083.50950 499.38973 0.00330 0.00000 0.00000 0.00000 - C 4.70238 1.39755 10.51379 -0.01924 0.00196 0.00289 316.47170 20.28038 -507.50922 0.00038 0.00000 0.00000 0.00000 - C 5.98321 2.29038 -0.51098 -0.02723 0.01482 -0.00342 -215.13315 260.58558 125.55105 0.00913 0.00000 0.00000 0.00000 - C 0.30404 2.34153 -0.54637 -0.03709 -0.01937 0.01505 202.74719 -292.29482 -1093.41395 -0.00035 0.00000 0.00000 0.00000 - C 6.68995 3.51800 -0.51225 -0.01591 0.02866 0.00378 -257.71695 -954.24196 316.60488 -0.01071 0.00000 0.00000 0.00000 - C -0.40987 3.58877 -0.47696 -0.01741 -0.05179 -0.01961 54.58549 722.46727 -1022.58669 0.00895 0.00000 0.00000 0.00000 - C 2.56270 2.64267 10.47177 -0.01864 -0.03554 0.00622 635.64911 256.40619 540.15780 -0.00994 0.00000 0.00000 0.00000 - C 5.38854 2.63964 10.54687 0.03718 -0.00888 -0.01054 13.83720 -365.07415 -13.85330 -0.01091 0.00000 0.00000 0.00000 - C 3.26468 3.85556 10.53715 0.00856 0.00552 0.00042 728.38249 -382.30503 1179.13644 0.00349 0.00000 0.00000 0.00000 - C 4.69843 3.86265 10.56805 -0.01775 -0.00225 -0.00505 643.12096 -436.85201 -812.06721 0.00823 0.00000 0.00000 0.00000 - C 1.72155 -0.13926 -0.48904 -0.05552 -0.06509 -0.01415 -124.18138 -418.73626 376.65474 0.01676 0.00000 0.00000 0.00000 - C 4.55496 -0.18955 -0.46904 -0.01743 -0.00322 -0.00958 -151.78987 -91.69820 -39.73341 0.01390 0.00000 0.00000 0.00000 - C 2.38150 1.01090 -0.56103 0.05283 0.08633 0.01738 38.42658 259.28342 1066.20131 -0.00115 0.00000 0.00000 0.00000 - C 3.84679 1.04142 -0.51539 -0.03652 -0.03022 -0.00029 -827.05544 -126.82551 1381.68207 0.00169 0.00000 0.00000 0.00000 - C 6.84257 0.15498 10.57847 -0.04078 0.02307 0.00069 1300.14836 3.44821 422.23041 -0.00738 0.00000 0.00000 0.00000 - C 1.10950 0.15969 10.46509 0.02960 -0.01104 0.00178 -3.48771 18.24428 -496.81287 -0.00724 0.00000 0.00000 0.00000 - C 7.53073 1.39402 10.57099 -0.00509 0.00140 -0.02711 -265.48831 277.92823 1189.05569 0.00164 0.00000 0.00000 0.00000 - C 0.40495 1.37152 10.42578 0.01642 0.01140 0.02354 -300.15285 -214.47652 -195.82319 0.01657 0.00000 0.00000 0.00000 - C 1.67983 2.29124 -0.47780 0.03294 -0.00513 -0.01574 -1217.81975 -580.69950 -247.02037 -0.00053 0.00000 0.00000 0.00000 - C 4.53487 2.22108 -0.50904 0.01821 0.07020 0.00287 426.53065 252.27206 1146.25416 -0.00437 0.00000 0.00000 0.00000 - C 2.39856 3.52276 -0.46467 0.01957 -0.00509 -0.00024 21.90205 1176.27748 -205.16339 -0.00938 0.00000 0.00000 0.00000 - C 3.83260 3.50236 -0.47434 -0.00409 -0.01808 0.00086 -186.65866 -128.72571 -177.97316 -0.01496 0.00000 0.00000 0.00000 - C 6.86672 2.64806 10.46178 -0.06414 -0.03054 0.03114 396.39346 662.91897 -470.80169 -0.01172 0.00000 0.00000 0.00000 - C 1.11523 2.59605 10.49928 0.01807 0.02549 -0.01851 371.41184 -727.24034 940.54291 -0.01187 0.00000 0.00000 0.00000 - C 7.51997 3.86006 10.56485 0.02523 0.00161 -0.02061 -695.23141 495.21534 -1168.40445 0.02578 0.00000 0.00000 0.00000 - C 0.41124 3.84823 10.45453 0.01467 -0.00756 0.01845 -12.30223 -548.60499 135.14594 -0.00117 0.00000 0.00000 0.00000 -32 -time= 757.000 (fs) Energy= -186.54687 (Hartree) Temperature= 549.626 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.94309 -0.15959 -0.52850 0.04022 -0.00301 0.00153 -264.67682 676.85778 -299.74466 -0.01223 0.00000 0.00000 0.00000 - C 0.26261 -0.15212 -0.58851 0.03324 0.04340 0.02201 296.91358 -975.39907 -119.83698 0.00269 0.00000 0.00000 0.00000 - C 6.66979 1.11418 -0.57917 0.00771 -0.06248 0.01113 -608.47744 388.08575 -938.67652 0.00921 0.00000 0.00000 0.00000 - C -0.43302 1.08350 -0.55328 0.00797 0.02050 -0.01203 144.84058 -371.34771 -808.56630 -0.01338 0.00000 0.00000 0.00000 - C 2.57056 0.18002 10.54894 -0.03524 -0.02898 -0.01547 172.30013 716.16383 601.77196 -0.00206 0.00000 0.00000 0.00000 - C 5.39754 0.16305 10.54217 0.02655 0.00764 0.00518 755.67790 -759.00873 -1256.98909 -0.00470 0.00000 0.00000 0.00000 - C 3.24914 1.37859 10.48398 0.03554 0.03603 0.00713 -961.25529 1283.74248 533.02229 0.00693 0.00000 0.00000 0.00000 - C 4.70475 1.39783 10.50883 -0.02123 -0.00367 0.00410 236.93838 28.36449 -495.45223 -0.00483 0.00000 0.00000 0.00000 - C 5.97993 2.29359 -0.50986 -0.02624 0.01166 -0.00295 -327.71142 321.85833 111.53052 0.01515 0.00000 0.00000 0.00000 - C 0.30453 2.33781 -0.55668 -0.04536 -0.01739 0.01528 49.42055 -372.36883 -1031.07017 0.00245 0.00000 0.00000 0.00000 - C 6.68672 3.50964 -0.50893 -0.01241 0.04473 0.00107 -323.48846 -835.76708 332.34615 -0.01359 0.00000 0.00000 0.00000 - C -0.41004 3.59385 -0.48800 -0.02268 -0.06758 -0.01747 -17.38467 508.32560 -1103.54959 0.00952 0.00000 0.00000 0.00000 - C 2.56829 2.64376 10.47743 -0.02504 -0.03124 0.00747 558.59985 109.45703 565.97912 -0.00437 0.00000 0.00000 0.00000 - C 5.39021 2.63562 10.54630 0.03914 -0.00812 -0.01209 167.57666 -401.78195 -57.34152 -0.00688 0.00000 0.00000 0.00000 - C 3.27232 3.85197 10.54896 0.00432 0.01606 -0.00283 763.79053 -359.47818 1181.00029 -0.00071 0.00000 0.00000 0.00000 - C 4.70413 3.85819 10.55972 -0.01904 -0.00069 -0.00284 569.73607 -446.17285 -832.83703 0.01148 0.00000 0.00000 0.00000 - C 1.71801 -0.14613 -0.48586 -0.04660 -0.04804 -0.01524 -353.71541 -687.87024 318.26310 0.01697 0.00000 0.00000 0.00000 - C 4.55272 -0.19060 -0.46984 -0.01927 -0.00093 -0.00832 -223.86777 -105.00386 -79.22707 0.01590 0.00000 0.00000 0.00000 - C 2.38407 1.01706 -0.54965 0.03940 0.07211 0.01641 256.87793 616.21353 1138.18128 -0.00197 0.00000 0.00000 0.00000 - C 3.83701 1.03890 -0.50159 -0.02296 -0.02035 -0.00157 -978.03019 -251.77776 1380.57751 0.00012 0.00000 0.00000 0.00000 - C 6.85389 0.15597 10.58272 -0.05389 0.02687 -0.00227 1131.55971 98.83674 425.18153 -0.00378 0.00000 0.00000 0.00000 - C 1.11069 0.15941 10.46020 0.02811 -0.01460 0.00408 118.88209 -27.42707 -489.32775 -0.00647 0.00000 0.00000 0.00000 - C 7.52786 1.39686 10.58176 0.00141 0.00415 -0.02993 -286.52116 283.70218 1077.07686 -0.00002 0.00000 0.00000 0.00000 - C 0.40263 1.36985 10.42479 0.01852 0.01176 0.02517 -232.27030 -167.35223 -98.38370 0.01718 0.00000 0.00000 0.00000 - C 1.66901 2.28522 -0.48092 0.04947 0.00678 -0.01402 -1081.61820 -601.89859 -312.00942 -0.00042 0.00000 0.00000 0.00000 - C 4.53989 2.22651 -0.49746 0.00513 0.05899 0.00090 501.82666 542.51782 1158.21562 -0.00705 0.00000 0.00000 0.00000 - C 2.39959 3.53431 -0.46673 0.01349 -0.02429 0.00036 102.84026 1155.24346 -206.03350 -0.01055 0.00000 0.00000 0.00000 - C 3.83056 3.50032 -0.47608 -0.00094 -0.01401 0.00269 -203.56364 -203.47857 -174.31332 -0.01281 0.00000 0.00000 0.00000 - C 6.86804 2.65343 10.45836 -0.06757 -0.03641 0.03169 131.21164 536.64696 -341.93766 -0.01281 0.00000 0.00000 0.00000 - C 1.11969 2.58983 10.50792 0.01379 0.03046 -0.02001 446.14487 -621.87481 864.11269 -0.01317 0.00000 0.00000 0.00000 - C 7.51406 3.86508 10.55232 0.03916 -0.00499 -0.01738 -590.91165 501.84652 -1253.50472 0.02887 0.00000 0.00000 0.00000 - C 0.41172 3.84243 10.45665 0.01533 -0.00428 0.01729 48.35503 -579.85495 211.54231 -0.00467 0.00000 0.00000 0.00000 -32 -time= 758.000 (fs) Energy= -186.54538 (Hartree) Temperature= 539.312 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.94211 -0.15295 -0.53143 0.03739 -0.01048 0.00211 -98.38101 664.39275 -293.31691 -0.01312 0.00000 0.00000 0.00000 - C 0.26696 -0.16008 -0.58880 0.02781 0.05182 0.01976 434.33534 -795.95774 -28.72419 0.00594 0.00000 0.00000 0.00000 - C 6.66402 1.11548 -0.58809 0.01487 -0.06262 0.01215 -576.61488 129.75327 -892.55184 0.00686 0.00000 0.00000 0.00000 - C -0.43124 1.08063 -0.56186 0.00270 0.01898 -0.01154 177.78219 -286.60983 -858.20439 -0.01720 0.00000 0.00000 0.00000 - C 2.57083 0.18598 10.55432 -0.03210 -0.03311 -0.01576 26.60181 596.33376 537.93547 -0.00553 0.00000 0.00000 0.00000 - C 5.40619 0.15578 10.52982 0.02016 0.01579 0.00758 865.45920 -727.41909 -1235.45763 -0.00851 0.00000 0.00000 0.00000 - C 3.24100 1.39292 10.48961 0.04747 0.01934 0.00605 -814.32189 1432.68546 562.61930 0.01013 0.00000 0.00000 0.00000 - C 4.70624 1.39796 10.50405 -0.02134 -0.00845 0.00527 149.15546 13.18841 -478.39020 -0.00978 0.00000 0.00000 0.00000 - C 5.97557 2.29730 -0.50887 -0.02313 0.00695 -0.00255 -436.20397 370.04078 99.43704 0.02004 0.00000 0.00000 0.00000 - C 0.30315 2.33337 -0.56635 -0.05013 -0.01504 0.01509 -138.12207 -444.29641 -967.76515 0.00496 0.00000 0.00000 0.00000 - C 6.68297 3.50313 -0.50556 -0.00812 0.05760 -0.00181 -374.80013 -650.82302 336.89904 -0.01528 0.00000 0.00000 0.00000 - C -0.41115 3.59614 -0.49976 -0.02635 -0.07808 -0.01523 -111.14704 228.89502 -1175.64407 0.00931 0.00000 0.00000 0.00000 - C 2.57284 2.64356 10.48340 -0.02990 -0.02352 0.00864 455.07720 -19.70644 596.99017 0.00151 0.00000 0.00000 0.00000 - C 5.39351 2.63127 10.54523 0.03786 -0.00698 -0.01325 329.39436 -435.37962 -107.19414 -0.00234 0.00000 0.00000 0.00000 - C 3.28014 3.84904 10.56065 -0.00068 0.02451 -0.00616 781.66317 -293.07244 1169.43843 -0.00497 0.00000 0.00000 0.00000 - C 4.70904 3.85370 10.55128 -0.01864 0.00091 -0.00060 490.99893 -449.03877 -844.47604 0.01395 0.00000 0.00000 0.00000 - C 1.71255 -0.15500 -0.48330 -0.03413 -0.02634 -0.01583 -546.41001 -886.49647 255.36525 0.01611 0.00000 0.00000 0.00000 - C 4.54968 -0.19169 -0.47097 -0.01953 0.00130 -0.00697 -303.53703 -108.86213 -113.49165 0.01653 0.00000 0.00000 0.00000 - C 2.38827 1.02620 -0.53759 0.02266 0.05257 0.01500 419.78884 914.35879 1206.13318 -0.00281 0.00000 0.00000 0.00000 - C 3.82628 1.03554 -0.48785 -0.00718 -0.00886 -0.00273 -1072.94750 -335.93530 1374.21704 -0.00114 0.00000 0.00000 0.00000 - C 6.86298 0.15807 10.58688 -0.06312 0.02856 -0.00533 908.72596 209.91328 415.89843 0.00008 0.00000 0.00000 0.00000 - C 1.11304 0.15853 10.45547 0.02529 -0.01693 0.00644 235.09017 -87.80745 -472.34082 -0.00536 0.00000 0.00000 0.00000 - C 7.52506 1.39987 10.59130 0.00749 0.00656 -0.03213 -280.70606 300.86655 953.43168 -0.00145 0.00000 0.00000 0.00000 - C 0.40107 1.36866 10.42485 0.02022 0.01178 0.02634 -155.71616 -118.74386 5.81836 0.01669 0.00000 0.00000 0.00000 - C 1.66024 2.27948 -0.48462 0.06195 0.01753 -0.01200 -877.09488 -573.87802 -369.84355 -0.00023 0.00000 0.00000 0.00000 - C 4.54512 2.23437 -0.48584 -0.00859 0.04499 -0.00086 523.03998 786.39420 1162.07180 -0.00945 0.00000 0.00000 0.00000 - C 2.40118 3.54486 -0.46877 0.00731 -0.04175 0.00077 158.60457 1054.78994 -204.42742 -0.01041 0.00000 0.00000 0.00000 - C 3.82849 3.49771 -0.47771 0.00271 -0.00856 0.00442 -207.44269 -261.39699 -163.08796 -0.01010 0.00000 0.00000 0.00000 - C 6.86655 2.65729 10.45625 -0.06667 -0.03945 0.03163 -148.14426 386.08855 -210.78197 -0.01308 0.00000 0.00000 0.00000 - C 1.12472 2.58487 10.51573 0.00882 0.03352 -0.02105 503.14957 -495.95461 781.51057 -0.01392 0.00000 0.00000 0.00000 - C 7.50977 3.86989 10.53906 0.04947 -0.01191 -0.01376 -428.99732 481.22171 -1325.23051 0.02984 0.00000 0.00000 0.00000 - C 0.41284 3.83645 10.45948 0.01551 -0.00057 0.01561 111.72016 -597.54427 283.16268 -0.00727 0.00000 0.00000 0.00000 -32 -time= 759.000 (fs) Energy= -186.54409 (Hartree) Temperature= 530.053 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.94267 -0.14674 -0.53428 0.03160 -0.01733 0.00278 56.18190 621.06845 -284.50890 -0.01314 0.00000 0.00000 0.00000 - C 0.27245 -0.16590 -0.58827 0.01909 0.05446 0.01737 549.32655 -581.71108 53.06816 0.00834 0.00000 0.00000 0.00000 - C 6.65887 1.11418 -0.59652 0.02023 -0.05824 0.01307 -515.15082 -129.17242 -842.24089 0.00414 0.00000 0.00000 0.00000 - C -0.42935 1.07855 -0.57092 -0.00242 0.01622 -0.01059 188.92595 -208.15892 -905.81714 -0.01946 0.00000 0.00000 0.00000 - C 2.56976 0.19058 10.55905 -0.02658 -0.03411 -0.01586 -106.13890 459.45081 472.84384 -0.00883 0.00000 0.00000 0.00000 - C 5.41568 0.14916 10.51778 0.01166 0.02266 0.00993 948.80851 -662.13085 -1204.02268 -0.01160 0.00000 0.00000 0.00000 - C 3.23482 1.40804 10.49549 0.05652 -0.00075 0.00490 -618.07255 1512.64234 587.73161 0.01272 0.00000 0.00000 0.00000 - C 4.70685 1.39775 10.49948 -0.01980 -0.01200 0.00643 60.91303 -21.76273 -456.49670 -0.01430 0.00000 0.00000 0.00000 - C 5.97025 2.30128 -0.50798 -0.01787 0.00116 -0.00233 -531.83722 398.75548 88.98700 0.02335 0.00000 0.00000 0.00000 - C 0.29970 2.32830 -0.57541 -0.05045 -0.01232 0.01453 -345.40748 -506.50683 -905.28764 0.00707 0.00000 0.00000 0.00000 - C 6.67889 3.49900 -0.50226 -0.00371 0.06640 -0.00477 -408.39609 -412.66267 329.50803 -0.01574 0.00000 0.00000 0.00000 - C -0.41335 3.59520 -0.51214 -0.02759 -0.08196 -0.01291 -220.08033 -93.91790 -1238.50644 0.00825 0.00000 0.00000 0.00000 - C 2.57615 2.64240 10.48973 -0.03295 -0.01284 0.00969 331.46385 -116.95853 632.78533 0.00744 0.00000 0.00000 0.00000 - C 5.39837 2.62663 10.54361 0.03318 -0.00555 -0.01401 485.90901 -464.22611 -161.87916 0.00252 0.00000 0.00000 0.00000 - C 3.28793 3.84712 10.57209 -0.00629 0.03042 -0.00947 778.84698 -191.75373 1144.05288 -0.00911 0.00000 0.00000 0.00000 - C 4.71318 3.84924 10.54281 -0.01665 0.00255 0.00154 413.92780 -445.29668 -846.87817 0.01544 0.00000 0.00000 0.00000 - C 1.70567 -0.16495 -0.48140 -0.01971 -0.00343 -0.01571 -687.52304 -995.40010 190.01018 0.01470 0.00000 0.00000 0.00000 - C 4.54584 -0.19273 -0.47239 -0.01822 0.00350 -0.00560 -384.29139 -103.51186 -142.24002 0.01564 0.00000 0.00000 0.00000 - C 2.39341 1.03752 -0.52491 0.00469 0.03079 0.01308 513.47009 1131.70166 1268.23870 -0.00314 0.00000 0.00000 0.00000 - C 3.81526 1.03181 -0.47422 0.00962 0.00271 -0.00377 -1102.64711 -372.56052 1363.03814 -0.00207 0.00000 0.00000 0.00000 - C 6.86945 0.16135 10.59082 -0.06771 0.02752 -0.00845 647.73601 327.98710 393.94870 0.00389 0.00000 0.00000 0.00000 - C 1.11643 0.15696 10.45102 0.02127 -0.01786 0.00880 339.63361 -157.80425 -445.60812 -0.00405 0.00000 0.00000 0.00000 - C 7.52256 1.40315 10.59950 0.01272 0.00833 -0.03370 -249.75719 327.97848 820.67292 -0.00252 0.00000 0.00000 0.00000 - C 0.40035 1.36796 10.42600 0.02158 0.01143 0.02703 -72.11909 -70.06273 114.81708 0.01514 0.00000 0.00000 0.00000 - C 1.65403 2.27447 -0.48882 0.06908 0.02699 -0.00988 -620.96673 -501.40040 -419.36448 -0.00035 0.00000 0.00000 0.00000 - C 4.55000 2.24410 -0.47425 -0.02164 0.02965 -0.00252 487.49848 972.38885 1158.59083 -0.01124 0.00000 0.00000 0.00000 - C 2.40306 3.55368 -0.47078 0.00139 -0.05652 0.00099 188.81447 882.16985 -201.14038 -0.00939 0.00000 0.00000 0.00000 - C 3.82653 3.49474 -0.47916 0.00618 -0.00207 0.00598 -196.24835 -296.78429 -144.73778 -0.00696 0.00000 0.00000 0.00000 - C 6.86232 2.65952 10.45545 -0.06116 -0.03948 0.03098 -423.79883 222.98035 -79.90746 -0.01240 0.00000 0.00000 0.00000 - C 1.13012 2.58130 10.52268 0.00344 0.03460 -0.02163 539.62033 -357.38264 694.57818 -0.01406 0.00000 0.00000 0.00000 - C 7.50753 3.87421 10.52524 0.05525 -0.01829 -0.00980 -224.47308 431.96227 -1382.03416 0.02848 0.00000 0.00000 0.00000 - C 0.41459 3.83045 10.46296 0.01529 0.00336 0.01344 175.83162 -599.92041 347.79854 -0.00876 0.00000 0.00000 0.00000 -32 -time= 760.000 (fs) Energy= -186.54304 (Hartree) Temperature= 522.382 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.94454 -0.14124 -0.53701 0.02346 -0.02351 0.00353 186.83299 549.42498 -272.95577 -0.01225 0.00000 0.00000 0.00000 - C 0.27873 -0.16946 -0.58702 0.00723 0.05126 0.01477 628.25043 -356.53884 124.96001 0.00962 0.00000 0.00000 0.00000 - C 6.65455 1.11048 -0.60440 0.02365 -0.04973 0.01391 -431.50011 -369.96543 -788.12790 0.00137 0.00000 0.00000 0.00000 - C -0.42756 1.07714 -0.58042 -0.00713 0.01228 -0.00929 178.90622 -141.08181 -949.55219 -0.02004 0.00000 0.00000 0.00000 - C 2.56760 0.19376 10.56313 -0.01909 -0.03254 -0.01573 -216.06061 318.41188 407.34079 -0.01168 0.00000 0.00000 0.00000 - C 5.42565 0.14347 10.50615 0.00148 0.02782 0.01208 997.02938 -568.42701 -1162.91792 -0.01368 0.00000 0.00000 0.00000 - C 3.23098 1.42314 10.50157 0.06252 -0.02247 0.00367 -384.38841 1509.53522 608.06337 0.01460 0.00000 0.00000 0.00000 - C 4.70664 1.39703 10.49518 -0.01676 -0.01418 0.00750 -20.96041 -71.38525 -429.84556 -0.01830 0.00000 0.00000 0.00000 - C 5.96419 2.30532 -0.50719 -0.01078 -0.00492 -0.00229 -605.72516 403.55318 79.39338 0.02480 0.00000 0.00000 0.00000 - C 0.29416 2.32273 -0.58386 -0.04600 -0.00924 0.01377 -554.01885 -557.45426 -845.16580 0.00874 0.00000 0.00000 0.00000 - C 6.67465 3.49762 -0.49916 0.00020 0.07051 -0.00776 -423.76026 -138.11264 309.84009 -0.01507 0.00000 0.00000 0.00000 - C -0.41670 3.59088 -0.52506 -0.02606 -0.07885 -0.01045 -334.15760 -432.78058 -1291.83224 0.00637 0.00000 0.00000 0.00000 - C 2.57811 2.64069 10.49646 -0.03402 -0.00022 0.01061 195.22059 -170.05899 672.92123 0.01308 0.00000 0.00000 0.00000 - C 5.40460 2.62175 10.54141 0.02504 -0.00389 -0.01436 623.06706 -487.19435 -219.75546 0.00755 0.00000 0.00000 0.00000 - C 3.29546 3.84646 10.58314 -0.01218 0.03372 -0.01264 752.84155 -66.00300 1104.95339 -0.01301 0.00000 0.00000 0.00000 - C 4.71663 3.84490 10.53441 -0.01333 0.00428 0.00352 345.08457 -434.73679 -840.45578 0.01578 0.00000 0.00000 0.00000 - C 1.69798 -0.17505 -0.48015 -0.00467 0.01778 -0.01481 -769.01669 -1009.58941 125.12370 0.01316 0.00000 0.00000 0.00000 - C 4.54124 -0.19362 -0.47405 -0.01536 0.00575 -0.00416 -459.61645 -89.03328 -165.32264 0.01325 0.00000 0.00000 0.00000 - C 2.39873 1.05011 -0.51169 -0.01258 0.00926 0.01066 532.86358 1259.01071 1322.37189 -0.00256 0.00000 0.00000 0.00000 - C 3.80463 1.02820 -0.46074 0.02611 0.01317 -0.00472 -1062.87868 -361.34361 1347.50540 -0.00274 0.00000 0.00000 0.00000 - C 6.87313 0.16577 10.59441 -0.06728 0.02356 -0.01166 367.77447 441.75768 359.05912 0.00736 0.00000 0.00000 0.00000 - C 1.12071 0.15464 10.44693 0.01634 -0.01735 0.01113 427.57247 -231.66983 -409.14447 -0.00269 0.00000 0.00000 0.00000 - C 7.52059 1.40677 10.60632 0.01680 0.00916 -0.03461 -197.16828 362.40491 681.40493 -0.00319 0.00000 0.00000 0.00000 - C 0.40052 1.36773 10.42826 0.02261 0.01072 0.02720 17.10406 -22.78789 226.61918 0.01262 0.00000 0.00000 0.00000 - C 1.65068 2.27057 -0.49342 0.07025 0.03508 -0.00778 -335.36096 -389.81675 -460.15648 -0.00104 0.00000 0.00000 0.00000 - C 4.55398 2.25505 -0.46277 -0.03281 0.01397 -0.00400 398.03482 1094.99329 1148.24912 -0.01215 0.00000 0.00000 0.00000 - C 2.40501 3.56016 -0.47275 -0.00410 -0.06785 0.00101 194.55858 648.49591 -197.00823 -0.00799 0.00000 0.00000 0.00000 - C 3.82482 3.49169 -0.48036 0.00882 0.00511 0.00736 -170.71751 -305.35053 -119.94054 -0.00349 0.00000 0.00000 0.00000 - C 6.85555 2.66011 10.45594 -0.05093 -0.03660 0.02970 -676.66109 59.75528 48.22734 -0.01069 0.00000 0.00000 0.00000 - C 1.13566 2.57915 10.52873 -0.00203 0.03379 -0.02175 553.84354 -214.32705 605.20714 -0.01353 0.00000 0.00000 0.00000 - C 7.50756 3.87777 10.51102 0.05617 -0.02324 -0.00543 3.96117 356.34124 -1422.47742 0.02483 0.00000 0.00000 0.00000 - C 0.41699 3.82459 10.46699 0.01458 0.00742 0.01085 239.04560 -586.02697 403.41833 -0.00907 0.00000 0.00000 0.00000 -32 -time= 761.000 (fs) Energy= -186.54209 (Hartree) Temperature= 515.929 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.94737 -0.13672 -0.53959 0.01370 -0.02880 0.00433 283.81765 452.20222 -258.34217 -0.01049 0.00000 0.00000 0.00000 - C 0.28531 -0.17091 -0.58516 -0.00694 0.04323 0.01183 658.11523 -144.61880 186.02776 0.00980 0.00000 0.00000 0.00000 - C 6.65122 1.10473 -0.61170 0.02528 -0.03793 0.01464 -333.73356 -575.60011 -730.59798 -0.00116 0.00000 0.00000 0.00000 - C -0.42607 1.07624 -0.59029 -0.01123 0.00729 -0.00759 149.42608 -90.31658 -987.93291 -0.01905 0.00000 0.00000 0.00000 - C 2.56465 0.19560 10.56655 -0.01018 -0.02911 -0.01534 -295.00770 183.85657 342.33253 -0.01382 0.00000 0.00000 0.00000 - C 5.43568 0.13894 10.49502 -0.00993 0.03115 0.01399 1003.13115 -453.40867 -1112.94587 -0.01456 0.00000 0.00000 0.00000 - C 3.22972 1.43730 10.50780 0.06529 -0.04358 0.00240 -125.91451 1416.64150 623.25692 0.01566 0.00000 0.00000 0.00000 - C 4.70574 1.39573 10.49120 -0.01256 -0.01495 0.00843 -90.26508 -130.01121 -398.83649 -0.02167 0.00000 0.00000 0.00000 - C 5.95769 2.30915 -0.50649 -0.00250 -0.01049 -0.00237 -650.30637 383.19930 69.94090 0.02426 0.00000 0.00000 0.00000 - C 0.28671 2.31677 -0.59174 -0.03704 -0.00584 0.01285 -744.21067 -595.66334 -788.21014 0.00999 0.00000 0.00000 0.00000 - C 6.67042 3.49916 -0.49639 0.00317 0.06954 -0.01072 -422.95312 153.40940 277.78815 -0.01349 0.00000 0.00000 0.00000 - C -0.42112 3.58329 -0.53841 -0.02210 -0.06947 -0.00779 -441.93505 -758.79869 -1335.01760 0.00388 0.00000 0.00000 0.00000 - C 2.57865 2.63898 10.50363 -0.03283 0.01271 0.01132 54.53318 -170.98833 716.82622 0.01802 0.00000 0.00000 0.00000 - C 5.41186 2.61672 10.53862 0.01356 -0.00205 -0.01430 726.56927 -503.28006 -279.12590 0.01255 0.00000 0.00000 0.00000 - C 3.30248 3.84719 10.59367 -0.01803 0.03457 -0.01564 702.45122 73.39205 1052.73321 -0.01644 0.00000 0.00000 0.00000 - C 4.71953 3.84072 10.52615 -0.00918 0.00604 0.00531 289.95210 -417.06015 -825.86157 0.01488 0.00000 0.00000 0.00000 - C 1.69010 -0.18441 -0.47951 0.01009 0.03530 -0.01324 -788.33930 -936.07068 63.92713 0.01170 0.00000 0.00000 0.00000 - C 4.53601 -0.19427 -0.47587 -0.01126 0.00800 -0.00268 -523.14303 -65.27811 -182.48547 0.00962 0.00000 0.00000 0.00000 - C 2.40354 1.06308 -0.49802 -0.02747 -0.01041 0.00789 480.84247 1297.30619 1366.45272 -0.00101 0.00000 0.00000 0.00000 - C 3.79508 1.02513 -0.44746 0.04095 0.02183 -0.00567 -954.93322 -306.88419 1328.02842 -0.00327 0.00000 0.00000 0.00000 - C 6.87403 0.17116 10.59752 -0.06187 0.01700 -0.01496 89.58018 539.17869 310.88581 0.01029 0.00000 0.00000 0.00000 - C 1.12566 0.15160 10.44330 0.01066 -0.01546 0.01339 495.11831 -303.42244 -363.09412 -0.00142 0.00000 0.00000 0.00000 - C 7.51931 1.41077 10.61170 0.01954 0.00886 -0.03490 -127.73198 400.28307 538.33773 -0.00348 0.00000 0.00000 0.00000 - C 0.40163 1.36795 10.43165 0.02319 0.00971 0.02683 110.54872 21.54939 339.09076 0.00931 0.00000 0.00000 0.00000 - C 1.65023 2.26812 -0.49834 0.06568 0.04160 -0.00581 -44.91836 -244.79143 -492.30756 -0.00228 0.00000 0.00000 0.00000 - C 4.55660 2.26657 -0.45145 -0.04109 -0.00133 -0.00532 262.35436 1152.76273 1131.72439 -0.01205 0.00000 0.00000 0.00000 - C 2.40678 3.56384 -0.47468 -0.00908 -0.07506 0.00087 177.59616 367.94907 -192.81650 -0.00669 0.00000 0.00000 0.00000 - C 3.82348 3.48885 -0.48125 0.01014 0.01255 0.00855 -134.27637 -284.24534 -89.48667 0.00024 0.00000 0.00000 0.00000 - C 6.84668 2.65920 10.45765 -0.03627 -0.03130 0.02772 -887.26411 -91.55778 171.03092 -0.00797 0.00000 0.00000 0.00000 - C 1.14111 2.57841 10.53388 -0.00727 0.03126 -0.02136 545.41201 -74.61640 515.28561 -0.01223 0.00000 0.00000 0.00000 - C 7.50993 3.88037 10.49657 0.05235 -0.02626 -0.00066 236.18491 260.24062 -1444.91124 0.01912 0.00000 0.00000 0.00000 - C 0.41998 3.81904 10.47147 0.01337 0.01146 0.00792 299.29945 -555.35850 448.30304 -0.00825 0.00000 0.00000 0.00000 -32 -time= 762.000 (fs) Energy= -186.54102 (Hartree) Temperature= 509.454 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.95078 -0.13339 -0.54200 0.00315 -0.03295 0.00513 340.44705 333.12528 -240.42663 -0.00798 0.00000 0.00000 0.00000 - C 0.29161 -0.17057 -0.58281 -0.02183 0.03193 0.00852 629.41289 34.10238 234.94480 0.00906 0.00000 0.00000 0.00000 - C 6.64892 1.09740 -0.61840 0.02535 -0.02395 0.01522 -229.23310 -732.44273 -670.07567 -0.00330 0.00000 0.00000 0.00000 - C -0.42504 1.07564 -0.60049 -0.01469 0.00149 -0.00556 102.98320 -60.19189 -1019.30539 -0.01679 0.00000 0.00000 0.00000 - C 2.56128 0.19623 10.56934 -0.00043 -0.02453 -0.01466 -337.11771 63.49462 278.93531 -0.01502 0.00000 0.00000 0.00000 - C 5.44530 0.13569 10.48447 -0.02195 0.03258 0.01561 962.05058 -324.63057 -1055.10075 -0.01420 0.00000 0.00000 0.00000 - C 3.23116 1.44967 10.51413 0.06456 -0.06174 0.00106 144.00396 1236.43086 633.20344 0.01578 0.00000 0.00000 0.00000 - C 4.70431 1.39381 10.48756 -0.00752 -0.01454 0.00925 -142.20110 -191.83227 -363.95475 -0.02428 0.00000 0.00000 0.00000 - C 5.95108 2.31255 -0.50588 0.00607 -0.01482 -0.00253 -660.65302 339.82008 60.15492 0.02180 0.00000 0.00000 0.00000 - C 0.27774 2.31057 -0.59909 -0.02471 -0.00214 0.01182 -897.36276 -619.80405 -735.07928 0.01084 0.00000 0.00000 0.00000 - C 6.66632 3.50357 -0.49405 0.00503 0.06350 -0.01354 -409.85920 440.92652 233.46167 -0.01122 0.00000 0.00000 0.00000 - C -0.42645 3.57283 -0.55208 -0.01650 -0.05522 -0.00489 -533.34000 -1046.03338 -1367.21220 0.00109 0.00000 0.00000 0.00000 - C 2.57784 2.63780 10.51126 -0.02908 0.02403 0.01185 -81.23664 -118.45219 763.64930 0.02185 0.00000 0.00000 0.00000 - C 5.41969 2.61160 10.53524 -0.00082 -0.00008 -0.01381 782.61186 -511.77324 -338.22391 0.01732 0.00000 0.00000 0.00000 - C 3.30876 3.84936 10.60355 -0.02340 0.03313 -0.01842 627.88820 216.29463 988.09059 -0.01920 0.00000 0.00000 0.00000 - C 4.72205 3.83680 10.51811 -0.00474 0.00786 0.00689 251.96878 -392.09181 -803.88309 0.01277 0.00000 0.00000 0.00000 - C 1.68263 -0.19231 -0.47942 0.02373 0.04812 -0.01118 -746.62065 -790.11779 9.19831 0.01036 0.00000 0.00000 0.00000 - C 4.53031 -0.19459 -0.47781 -0.00624 0.01031 -0.00116 -569.71716 -32.20289 -193.54338 0.00516 0.00000 0.00000 0.00000 - C 2.40721 1.07562 -0.48403 -0.03871 -0.02746 0.00492 367.22934 1254.25067 1399.09211 0.00129 0.00000 0.00000 0.00000 - C 3.78722 1.02296 -0.43441 0.05273 0.02847 -0.00661 -785.65332 -216.65513 1304.61447 -0.00382 0.00000 0.00000 0.00000 - C 6.87236 0.17725 10.60001 -0.05187 0.00858 -0.01828 -166.25223 609.45585 249.02299 0.01255 0.00000 0.00000 0.00000 - C 1.13105 0.14793 10.44022 0.00455 -0.01228 0.01551 539.18210 -367.35443 -307.72167 -0.00038 0.00000 0.00000 0.00000 - C 7.51884 1.41514 10.61564 0.02085 0.00729 -0.03454 -46.94739 436.92623 394.06325 -0.00348 0.00000 0.00000 0.00000 - C 0.40369 1.36856 10.43615 0.02326 0.00839 0.02591 206.39886 61.67870 450.01469 0.00542 0.00000 0.00000 0.00000 - C 1.65249 2.26740 -0.50350 0.05633 0.04624 -0.00399 226.63103 -72.81544 -516.30871 -0.00386 0.00000 0.00000 0.00000 - C 4.55753 2.27805 -0.44035 -0.04579 -0.01572 -0.00654 92.45776 1147.27532 1109.74583 -0.01094 0.00000 0.00000 0.00000 - C 2.40819 3.56442 -0.47657 -0.01343 -0.07757 0.00061 140.04939 57.60504 -189.20491 -0.00581 0.00000 0.00000 0.00000 - C 3.82255 3.48652 -0.48180 0.00978 0.01979 0.00952 -92.38904 -232.35006 -54.13257 0.00413 0.00000 0.00000 0.00000 - C 6.83630 2.65699 10.46050 -0.01768 -0.02427 0.02504 -1037.22711 -220.95981 285.63009 -0.00437 0.00000 0.00000 0.00000 - C 1.14626 2.57895 10.53815 -0.01194 0.02730 -0.02051 515.32151 54.61575 426.96152 -0.01013 0.00000 0.00000 0.00000 - C 7.51445 3.88189 10.48209 0.04444 -0.02707 0.00452 452.62899 151.67320 -1447.65098 0.01180 0.00000 0.00000 0.00000 - C 0.42352 3.81396 10.47628 0.01164 0.01537 0.00480 354.54489 -507.96742 481.04058 -0.00643 0.00000 0.00000 0.00000 -32 -time= 763.000 (fs) Energy= -186.53966 (Hartree) Temperature= 501.563 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.95431 -0.13142 -0.54419 -0.00744 -0.03547 0.00582 353.46126 196.90461 -219.19561 -0.00492 0.00000 0.00000 0.00000 - C 0.29700 -0.16891 -0.58011 -0.03561 0.01905 0.00488 539.14859 166.09437 270.16248 0.00766 0.00000 0.00000 0.00000 - C 6.64768 1.08909 -0.62448 0.02407 -0.00898 0.01567 -124.43793 -831.48258 -607.14715 -0.00499 0.00000 0.00000 0.00000 - C -0.42462 1.07509 -0.61091 -0.01747 -0.00472 -0.00332 42.22738 -54.03314 -1042.29708 -0.01356 0.00000 0.00000 0.00000 - C 2.55789 0.19585 10.57152 0.00954 -0.01939 -0.01373 -338.89752 -37.91929 218.31662 -0.01513 0.00000 0.00000 0.00000 - C 5.45402 0.13379 10.47457 -0.03392 0.03224 0.01692 871.26742 -189.93361 -990.54856 -0.01270 0.00000 0.00000 0.00000 - C 3.23526 1.45948 10.52051 0.05997 -0.07483 -0.00028 410.89330 981.16825 637.59035 0.01488 0.00000 0.00000 0.00000 - C 4.70258 1.39129 10.48430 -0.00201 -0.01314 0.00988 -173.30323 -251.94477 -325.70435 -0.02591 0.00000 0.00000 0.00000 - C 5.94473 2.31533 -0.50539 0.01402 -0.01751 -0.00265 -635.58232 278.53776 49.68120 0.01766 0.00000 0.00000 0.00000 - C 0.26775 2.30429 -0.60595 -0.01032 0.00176 0.01068 -999.52583 -628.66044 -686.21995 0.01131 0.00000 0.00000 0.00000 - C 6.66243 3.51060 -0.49228 0.00582 0.05271 -0.01617 -389.06404 703.47656 177.48644 -0.00846 0.00000 0.00000 0.00000 - C -0.43246 3.56008 -0.56595 -0.01018 -0.03778 -0.00175 -601.57541 -1274.33363 -1387.44028 -0.00167 0.00000 0.00000 0.00000 - C 2.57582 2.63761 10.51939 -0.02254 0.03193 0.01206 -201.49831 -19.10069 812.63793 0.02425 0.00000 0.00000 0.00000 - C 5.42748 2.60648 10.53129 -0.01722 0.00200 -0.01296 779.21227 -512.09820 -395.32663 0.02164 0.00000 0.00000 0.00000 - C 3.31407 3.85289 10.61267 -0.02779 0.02984 -0.02094 531.11247 353.27471 911.94024 -0.02109 0.00000 0.00000 0.00000 - C 4.72437 3.83321 10.51035 -0.00067 0.00969 0.00826 232.34033 -359.61537 -775.40349 0.00961 0.00000 0.00000 0.00000 - C 1.67615 -0.19822 -0.47979 0.03547 0.05601 -0.00884 -648.52964 -591.18570 -37.01541 0.00899 0.00000 0.00000 0.00000 - C 4.52436 -0.19449 -0.47979 -0.00068 0.01252 0.00044 -595.55252 10.43220 -198.32162 0.00037 0.00000 0.00000 0.00000 - C 2.40929 1.08703 -0.46984 -0.04537 -0.04162 0.00190 207.18289 1140.68990 1419.45795 0.00384 0.00000 0.00000 0.00000 - C 3.78155 1.02197 -0.42164 0.06032 0.03315 -0.00756 -567.67234 -98.93320 1277.30625 -0.00451 0.00000 0.00000 0.00000 - C 6.86856 0.18370 10.60174 -0.03819 -0.00066 -0.02157 -380.72632 644.94218 173.45072 0.01405 0.00000 0.00000 0.00000 - C 1.13663 0.14375 10.43778 -0.00161 -0.00800 0.01747 557.96412 -418.12366 -243.58904 0.00032 0.00000 0.00000 0.00000 - C 7.51923 1.41981 10.61815 0.02083 0.00444 -0.03356 39.24531 467.07909 251.27224 -0.00330 0.00000 0.00000 0.00000 - C 0.40672 1.36953 10.44173 0.02266 0.00682 0.02450 302.53040 96.35567 557.14304 0.00120 0.00000 0.00000 0.00000 - C 1.65709 2.26858 -0.50883 0.04347 0.04853 -0.00227 459.49154 118.36279 -532.79294 -0.00539 0.00000 0.00000 0.00000 - C 4.55656 2.28887 -0.42953 -0.04659 -0.02880 -0.00767 -96.88126 1082.26446 1082.72357 -0.00897 0.00000 0.00000 0.00000 - C 2.40903 3.56179 -0.47844 -0.01696 -0.07508 0.00028 84.52477 -263.13755 -186.66800 -0.00538 0.00000 0.00000 0.00000 - C 3.82203 3.48502 -0.48194 0.00776 0.02626 0.01028 -51.96478 -150.54211 -14.75655 0.00801 0.00000 0.00000 0.00000 - C 6.82520 2.65378 10.46439 0.00373 -0.01626 0.02173 -1110.33217 -321.31204 389.15431 -0.00014 0.00000 0.00000 0.00000 - C 1.15092 2.58063 10.54157 -0.01569 0.02227 -0.01919 465.91878 167.46392 342.17428 -0.00726 0.00000 0.00000 0.00000 - C 7.52082 3.88229 10.46780 0.03340 -0.02590 0.01001 636.36377 39.72644 -1428.95601 0.00343 0.00000 0.00000 0.00000 - C 0.42755 3.80952 10.48129 0.00940 0.01904 0.00157 402.65905 -444.41690 500.88507 -0.00384 0.00000 0.00000 0.00000 -32 -time= 764.000 (fs) Energy= -186.53796 (Hartree) Temperature= 491.454 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.95754 -0.13092 -0.54614 -0.01736 -0.03579 0.00634 322.68341 50.24927 -195.12949 -0.00153 0.00000 0.00000 0.00000 - C 0.30092 -0.16646 -0.57721 -0.04647 0.00611 0.00103 391.91195 244.86213 290.34674 0.00585 0.00000 0.00000 0.00000 - C 6.64743 1.08040 -0.62990 0.02154 0.00571 0.01593 -24.94025 -868.63214 -542.33838 -0.00629 0.00000 0.00000 0.00000 - C -0.42492 1.07436 -0.62147 -0.01946 -0.01093 -0.00087 -30.02565 -73.57290 -1056.00229 -0.00970 0.00000 0.00000 0.00000 - C 2.55490 0.19467 10.57314 0.01904 -0.01408 -0.01257 -299.47416 -118.09393 161.55553 -0.01413 0.00000 0.00000 0.00000 - C 5.46133 0.13323 10.46536 -0.04497 0.03024 0.01789 730.98553 -56.65261 -920.56950 -0.01031 0.00000 0.00000 0.00000 - C 3.24185 1.46620 10.52687 0.05141 -0.08162 -0.00159 658.81027 671.76569 636.43425 0.01296 0.00000 0.00000 0.00000 - C 4.70076 1.38823 10.48145 0.00366 -0.01104 0.01034 -181.62270 -306.27891 -284.83424 -0.02635 0.00000 0.00000 0.00000 - C 5.93895 2.31739 -0.50500 0.02053 -0.01855 -0.00268 -577.63171 206.10954 38.72868 0.01225 0.00000 0.00000 0.00000 - C 0.25732 2.29807 -0.61237 0.00462 0.00563 0.00947 -1042.22758 -621.37963 -642.03338 0.01136 0.00000 0.00000 0.00000 - C 6.65878 3.51981 -0.49117 0.00583 0.03789 -0.01851 -365.01119 921.38644 110.66197 -0.00535 0.00000 0.00000 0.00000 - C -0.43890 3.54578 -0.57990 -0.00405 -0.01880 0.00152 -643.68417 -1430.54383 -1394.67689 -0.00407 0.00000 0.00000 0.00000 - C 2.57288 2.63874 10.52801 -0.01330 0.03521 0.01195 -294.71722 112.91641 862.51165 0.02500 0.00000 0.00000 0.00000 - C 5.43456 2.60144 10.52680 -0.03421 0.00422 -0.01185 707.97444 -503.82922 -448.90871 0.02524 0.00000 0.00000 0.00000 - C 3.31823 3.85766 10.62092 -0.03087 0.02496 -0.02322 416.18174 476.62911 825.36768 -0.02198 0.00000 0.00000 0.00000 - C 4.72667 3.83001 10.50294 0.00244 0.01151 0.00940 229.54557 -319.57907 -741.22163 0.00565 0.00000 0.00000 0.00000 - C 1.67113 -0.20182 -0.48052 0.04437 0.05934 -0.00640 -501.91973 -359.61782 -73.55078 0.00736 0.00000 0.00000 0.00000 - C 4.51838 -0.19387 -0.48176 0.00507 0.01451 0.00206 -598.38501 62.16455 -196.49475 -0.00430 0.00000 0.00000 0.00000 - C 2.40948 1.09672 -0.45556 -0.04709 -0.05274 -0.00111 19.56051 968.59315 1427.31641 0.00606 0.00000 0.00000 0.00000 - C 3.77836 1.02236 -0.40918 0.06292 0.03603 -0.00851 -318.30061 38.12033 1246.06624 -0.00532 0.00000 0.00000 0.00000 - C 6.86317 0.19012 10.60258 -0.02210 -0.00965 -0.02469 -538.62996 642.19590 84.27812 0.01476 0.00000 0.00000 0.00000 - C 1.14215 0.13924 10.43607 -0.00736 -0.00291 0.01926 551.26357 -451.22600 -171.34808 0.00060 0.00000 0.00000 0.00000 - C 7.52049 1.42467 10.61928 0.01968 0.00039 -0.03204 125.32606 485.43658 112.54017 -0.00301 0.00000 0.00000 0.00000 - C 0.41068 1.37077 10.44831 0.02137 0.00502 0.02261 396.20819 124.52392 658.44985 -0.00309 0.00000 0.00000 0.00000 - C 1.66348 2.27177 -0.51425 0.02852 0.04774 -0.00068 639.19606 318.98876 -542.15788 -0.00644 0.00000 0.00000 0.00000 - C 4.55366 2.29850 -0.41902 -0.04351 -0.04003 -0.00876 -289.52584 963.18072 1051.03749 -0.00636 0.00000 0.00000 0.00000 - C 2.40917 3.55605 -0.48029 -0.01937 -0.06748 -0.00005 14.35879 -573.58115 -185.51175 -0.00517 0.00000 0.00000 0.00000 - C 3.82183 3.48460 -0.48167 0.00425 0.03138 0.01081 -19.92555 -42.00251 27.75108 0.01166 0.00000 0.00000 0.00000 - C 6.81425 2.64989 10.46918 0.02630 -0.00800 0.01791 -1094.92719 -388.56976 479.01740 0.00436 0.00000 0.00000 0.00000 - C 1.15493 2.58322 10.54420 -0.01832 0.01656 -0.01744 401.03714 259.52916 262.87083 -0.00371 0.00000 0.00000 0.00000 - C 7.52856 3.88161 10.45393 0.02041 -0.02310 0.01570 774.41859 -67.38382 -1387.55068 -0.00531 0.00000 0.00000 0.00000 - C 0.43197 3.80586 10.48637 0.00669 0.02239 -0.00161 441.48670 -365.70833 507.39433 -0.00068 0.00000 0.00000 0.00000 -32 -time= 765.000 (fs) Energy= -186.53603 (Hartree) Temperature= 479.377 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.96005 -0.13190 -0.54783 -0.02604 -0.03347 0.00665 250.86405 -97.72738 -168.85252 0.00195 0.00000 0.00000 0.00000 - C 0.30292 -0.16376 -0.57426 -0.05306 -0.00591 -0.00289 199.74091 270.10666 294.65206 0.00376 0.00000 0.00000 0.00000 - C 6.64807 1.07195 -0.63466 0.01780 0.01900 0.01601 64.09649 -845.04889 -476.43638 -0.00734 0.00000 0.00000 0.00000 - C -0.42602 1.07317 -0.63207 -0.02055 -0.01652 0.00168 -110.52047 -118.77799 -1059.56626 -0.00547 0.00000 0.00000 0.00000 - C 2.55269 0.19291 10.57423 0.02745 -0.00885 -0.01127 -220.77771 -176.33327 109.62670 -0.01213 0.00000 0.00000 0.00000 - C 5.46678 0.13391 10.45689 -0.05413 0.02681 0.01857 545.00690 68.35775 -846.55419 -0.00735 0.00000 0.00000 0.00000 - C 3.25057 1.46954 10.53317 0.03920 -0.08189 -0.00280 871.34209 334.29162 629.88916 0.01015 0.00000 0.00000 0.00000 - C 4.69910 1.38471 10.47903 0.00904 -0.00852 0.01057 -166.53631 -351.95581 -242.03039 -0.02539 0.00000 0.00000 0.00000 - C 5.93402 2.31869 -0.50472 0.02503 -0.01812 -0.00255 -492.76170 129.38991 27.71388 0.00604 0.00000 0.00000 0.00000 - C 0.24709 2.29209 -0.61840 0.01882 0.00924 0.00810 -1023.13583 -598.12933 -602.84176 0.01093 0.00000 0.00000 0.00000 - C 6.65537 3.53059 -0.49083 0.00538 0.01999 -0.02052 -340.92979 1078.02429 34.18917 -0.00198 0.00000 0.00000 0.00000 - C -0.44551 3.53070 -0.59378 0.00132 0.00037 0.00491 -660.45675 -1508.29520 -1388.32907 -0.00589 0.00000 0.00000 0.00000 - C 2.56938 2.64132 10.53713 -0.00194 0.03364 0.01149 -349.72881 258.47697 911.95681 0.02406 0.00000 0.00000 0.00000 - C 5.44023 2.59658 10.52182 -0.04974 0.00662 -0.01058 566.50208 -486.39517 -497.84364 0.02783 0.00000 0.00000 0.00000 - C 3.32112 3.86345 10.62821 -0.03230 0.01880 -0.02519 288.51893 579.79857 729.40742 -0.02178 0.00000 0.00000 0.00000 - C 4.72906 3.82729 10.49592 0.00409 0.01324 0.01040 239.58574 -271.99663 -702.30874 0.00125 0.00000 0.00000 0.00000 - C 1.66794 -0.20296 -0.48152 0.04947 0.05872 -0.00405 -318.51386 -114.27143 -99.95376 0.00525 0.00000 0.00000 0.00000 - C 4.51260 -0.19264 -0.48363 0.01068 0.01615 0.00373 -577.43351 122.12658 -187.91897 -0.00846 0.00000 0.00000 0.00000 - C 2.40773 1.10422 -0.44134 -0.04410 -0.06067 -0.00404 -175.15653 750.52301 1422.78820 0.00745 0.00000 0.00000 0.00000 - C 3.77778 1.02423 -0.39707 0.06035 0.03726 -0.00941 -58.18866 187.09108 1210.93795 -0.00612 0.00000 0.00000 0.00000 - C 6.85687 0.19615 10.60241 -0.00509 -0.01756 -0.02752 -630.01923 602.30564 -17.76175 0.01465 0.00000 0.00000 0.00000 - C 1.14735 0.13460 10.43515 -0.01237 0.00277 0.02084 520.78975 -463.27165 -91.66958 0.00044 0.00000 0.00000 0.00000 - C 7.52255 1.42954 10.61908 0.01774 -0.00466 -0.02999 206.66783 487.03248 -19.87159 -0.00256 0.00000 0.00000 0.00000 - C 0.41553 1.37223 10.45583 0.01930 0.00301 0.02032 484.51777 145.25894 751.98042 -0.00720 0.00000 0.00000 0.00000 - C 1.67105 2.27693 -0.51970 0.01269 0.04318 0.00084 757.10549 516.37026 -544.93320 -0.00667 0.00000 0.00000 0.00000 - C 4.54897 2.30648 -0.40887 -0.03697 -0.04887 -0.00986 -469.43718 797.65607 1014.85339 -0.00341 0.00000 0.00000 0.00000 - C 2.40852 3.54753 -0.48215 -0.02017 -0.05490 -0.00033 -65.73889 -852.59027 -185.68887 -0.00480 0.00000 0.00000 0.00000 - C 3.82181 3.48547 -0.48094 -0.00026 0.03455 0.01115 -2.37039 87.73136 72.47378 0.01476 0.00000 0.00000 0.00000 - C 6.80439 2.64567 10.47472 0.04781 -0.00009 0.01376 -986.21285 -421.67736 553.13074 0.00868 0.00000 0.00000 0.00000 - C 1.15819 2.58650 10.54611 -0.01952 0.01058 -0.01534 325.27331 327.99409 190.80212 0.00031 0.00000 0.00000 0.00000 - C 7.53715 3.87998 10.44070 0.00671 -0.01919 0.02134 858.79706 -162.90630 -1322.60718 -0.01375 0.00000 0.00000 0.00000 - C 0.43666 3.80313 10.49137 0.00361 0.02523 -0.00465 469.11006 -273.15856 500.76602 0.00281 0.00000 0.00000 0.00000 -32 -time= 766.000 (fs) Energy= -186.53408 (Hartree) Temperature= 466.421 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.96148 -0.13426 -0.54924 -0.03300 -0.02827 0.00664 143.16108 -236.10967 -141.28967 0.00525 0.00000 0.00000 0.00000 - C 0.30272 -0.16130 -0.57143 -0.05474 -0.01640 -0.00672 -19.66059 245.67781 282.77714 0.00141 0.00000 0.00000 0.00000 - C 6.64945 1.06429 -0.63876 0.01282 0.02992 0.01594 137.64564 -766.47280 -410.15809 -0.00823 0.00000 0.00000 0.00000 - C -0.42798 1.07130 -0.64259 -0.02057 -0.02095 0.00430 -195.49887 -187.07065 -1052.54046 -0.00106 0.00000 0.00000 0.00000 - C 2.55162 0.19078 10.57486 0.03404 -0.00387 -0.00988 -107.32008 -212.93282 63.13517 -0.00936 0.00000 0.00000 0.00000 - C 5.46999 0.13570 10.44920 -0.06025 0.02218 0.01900 321.16319 179.19660 -769.67617 -0.00417 0.00000 0.00000 0.00000 - C 3.26090 1.46950 10.53935 0.02415 -0.07640 -0.00382 1033.37120 -4.26957 618.40979 0.00668 0.00000 0.00000 0.00000 - C 4.69781 1.38084 10.47705 0.01381 -0.00569 0.01060 -129.17324 -387.15611 -198.23760 -0.02290 0.00000 0.00000 0.00000 - C 5.93013 2.31923 -0.50455 0.02727 -0.01662 -0.00225 -389.32471 54.49750 17.24519 -0.00047 0.00000 0.00000 0.00000 - C 0.23764 2.28649 -0.62409 0.03129 0.01229 0.00668 -945.34725 -559.92355 -569.25939 0.00997 0.00000 0.00000 0.00000 - C 6.65218 3.54220 -0.49133 0.00487 0.00020 -0.02214 -318.73203 1160.67874 -50.57003 0.00159 0.00000 0.00000 0.00000 - C -0.45206 3.51563 -0.60746 0.00563 0.01865 0.00825 -655.05039 -1506.76534 -1367.95128 -0.00700 0.00000 0.00000 0.00000 - C 2.56580 2.64530 10.54673 0.01050 0.02788 0.01066 -357.76873 397.54851 959.53266 0.02155 0.00000 0.00000 0.00000 - C 5.44383 2.59199 10.51640 -0.06153 0.00922 -0.00923 360.81722 -459.01460 -541.50410 0.02908 0.00000 0.00000 0.00000 - C 3.32267 3.87003 10.63447 -0.03194 0.01168 -0.02685 154.93554 657.54182 625.33378 -0.02052 0.00000 0.00000 0.00000 - C 4.73163 3.82512 10.48933 0.00396 0.01479 0.01125 256.45611 -217.23218 -659.23804 -0.00317 0.00000 0.00000 0.00000 - C 1.66680 -0.20168 -0.48269 0.05011 0.05484 -0.00194 -113.99857 128.51793 -116.61344 0.00255 0.00000 0.00000 0.00000 - C 4.50727 -0.19076 -0.48536 0.01586 0.01732 0.00541 -533.32946 188.89902 -172.40501 -0.01184 0.00000 0.00000 0.00000 - C 2.40416 1.10922 -0.42727 -0.03714 -0.06513 -0.00695 -357.50502 499.69318 1406.15574 0.00764 0.00000 0.00000 0.00000 - C 3.77969 1.02764 -0.38535 0.05300 0.03688 -0.01027 191.28838 341.14983 1172.11046 -0.00670 0.00000 0.00000 0.00000 - C 6.85036 0.20144 10.60109 0.01119 -0.02390 -0.02998 -651.09083 529.71004 -131.47960 0.01368 0.00000 0.00000 0.00000 - C 1.15205 0.13009 10.43510 -0.01607 0.00878 0.02219 469.61378 -451.80584 -5.43760 -0.00016 0.00000 0.00000 0.00000 - C 7.52535 1.43422 10.61764 0.01535 -0.01037 -0.02755 279.99400 467.78406 -143.78006 -0.00184 0.00000 0.00000 0.00000 - C 0.42117 1.37380 10.46419 0.01649 0.00092 0.01771 564.28689 157.71426 836.08732 -0.01089 0.00000 0.00000 0.00000 - C 1.67915 2.28388 -0.52512 -0.00319 0.03422 0.00236 809.55349 694.92248 -541.36250 -0.00591 0.00000 0.00000 0.00000 - C 4.54274 2.31243 -0.39913 -0.02776 -0.05456 -0.01097 -622.31527 595.60207 974.15567 -0.00035 0.00000 0.00000 0.00000 - C 2.40703 3.53673 -0.48402 -0.01896 -0.03763 -0.00048 -149.16017 -1079.57128 -186.98105 -0.00381 0.00000 0.00000 0.00000 - C 3.82177 3.48778 -0.47975 -0.00515 0.03528 0.01139 -3.46350 230.59396 118.67103 0.01697 0.00000 0.00000 0.00000 - C 6.79650 2.64145 10.48082 0.06574 0.00704 0.00947 -788.56084 -422.06181 610.09250 0.01236 0.00000 0.00000 0.00000 - C 1.16063 2.59022 10.54739 -0.01917 0.00477 -0.01291 244.52081 371.73896 127.44886 0.00453 0.00000 0.00000 0.00000 - C 7.54601 3.87756 10.42836 -0.00667 -0.01457 0.02671 886.49849 -242.22341 -1234.29610 -0.02127 0.00000 0.00000 0.00000 - C 0.44150 3.80144 10.49619 0.00022 0.02744 -0.00747 483.99374 -168.85716 481.62487 0.00642 0.00000 0.00000 0.00000 -32 -time= 767.000 (fs) Energy= -186.53227 (Hartree) Temperature= 453.929 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.96155 -0.13779 -0.55038 -0.03794 -0.02026 0.00635 6.68312 -352.99040 -113.72254 0.00812 0.00000 0.00000 0.00000 - C 0.30026 -0.15952 -0.56888 -0.05150 -0.02498 -0.01030 -245.98601 177.87142 255.10460 -0.00114 0.00000 0.00000 0.00000 - C 6.65135 1.05786 -0.64221 0.00664 0.03787 0.01579 190.64557 -642.74170 -344.14056 -0.00897 0.00000 0.00000 0.00000 - C -0.43078 1.06856 -0.65294 -0.01938 -0.02368 0.00687 -280.57554 -273.66509 -1034.64069 0.00335 0.00000 0.00000 0.00000 - C 2.55195 0.18849 10.57509 0.03827 0.00084 -0.00850 33.41596 -228.91502 22.39814 -0.00611 0.00000 0.00000 0.00000 - C 5.47071 0.13841 10.44229 -0.06244 0.01665 0.01928 72.05169 270.90768 -691.00230 -0.00110 0.00000 0.00000 0.00000 - C 3.27223 1.46630 10.54538 0.00750 -0.06659 -0.00460 1133.18610 -320.15163 602.70368 0.00286 0.00000 0.00000 0.00000 - C 4.69709 1.37673 10.47551 0.01758 -0.00267 0.01041 -72.09451 -410.66127 -154.28737 -0.01888 0.00000 0.00000 0.00000 - C 5.92736 2.31909 -0.50447 0.02733 -0.01451 -0.00182 -276.59619 -14.22448 8.02738 -0.00683 0.00000 0.00000 0.00000 - C 0.22948 2.28140 -0.62951 0.04124 0.01451 0.00522 -816.01431 -509.11784 -541.53276 0.00841 0.00000 0.00000 0.00000 - C 6.64920 3.55382 -0.49275 0.00452 -0.02014 -0.02336 -298.62421 1161.50494 -141.99947 0.00526 0.00000 0.00000 0.00000 - C -0.45837 3.50133 -0.62080 0.00898 0.03511 0.01148 -631.79061 -1429.66209 -1333.71626 -0.00738 0.00000 0.00000 0.00000 - C 2.56266 2.65043 10.55677 0.02263 0.01919 0.00942 -314.38305 512.81773 1003.71310 0.01774 0.00000 0.00000 0.00000 - C 5.44490 2.58778 10.51061 -0.06739 0.01203 -0.00785 106.38027 -420.90068 -579.54506 0.02874 0.00000 0.00000 0.00000 - C 3.32289 3.87709 10.63961 -0.02976 0.00381 -0.02812 22.86681 705.83282 514.44489 -0.01831 0.00000 0.00000 0.00000 - C 4.73436 3.82356 10.48320 0.00203 0.01616 0.01204 272.80458 -156.05385 -612.60469 -0.00718 0.00000 0.00000 0.00000 - C 1.66774 -0.19812 -0.48394 0.04607 0.04827 -0.00011 93.17392 355.24618 -124.51119 -0.00072 0.00000 0.00000 0.00000 - C 4.50259 -0.18815 -0.48686 0.02035 0.01788 0.00710 -467.77994 260.51275 -149.95110 -0.01432 0.00000 0.00000 0.00000 - C 2.39904 1.11152 -0.41350 -0.02738 -0.06574 -0.00988 -511.07286 230.42672 1377.51099 0.00651 0.00000 0.00000 0.00000 - C 3.78380 1.03257 -0.37405 0.04179 0.03472 -0.01105 410.39006 493.64569 1129.76028 -0.00686 0.00000 0.00000 0.00000 - C 6.84431 0.20575 10.59854 0.02516 -0.02854 -0.03202 -604.86230 430.91513 -255.33708 0.01183 0.00000 0.00000 0.00000 - C 1.15608 0.12593 10.43596 -0.01815 0.01486 0.02334 403.14926 -415.49543 86.42765 -0.00114 0.00000 0.00000 0.00000 - C 7.52879 1.43847 10.61507 0.01291 -0.01638 -0.02481 343.42465 424.90560 -257.59796 -0.00070 0.00000 0.00000 0.00000 - C 0.42749 1.37542 10.47329 0.01307 -0.00118 0.01482 632.45399 161.52565 909.42151 -0.01395 0.00000 0.00000 0.00000 - C 1.68711 2.29225 -0.53043 -0.01853 0.02053 0.00392 796.36275 836.41890 -531.50075 -0.00419 0.00000 0.00000 0.00000 - C 4.53537 2.31613 -0.38984 -0.01678 -0.05646 -0.01216 -737.11860 370.04466 928.92489 0.00256 0.00000 0.00000 0.00000 - C 2.40475 3.52438 -0.48591 -0.01541 -0.01632 -0.00041 -227.57345 -1235.14239 -188.85507 -0.00182 0.00000 0.00000 0.00000 - C 3.82153 3.49154 -0.47810 -0.00978 0.03325 0.01156 -24.75740 376.46921 165.88163 0.01803 0.00000 0.00000 0.00000 - C 6.79134 2.63752 10.48731 0.07774 0.01300 0.00520 -516.79216 -392.96492 649.36146 0.01500 0.00000 0.00000 0.00000 - C 1.16228 2.59413 10.54813 -0.01721 -0.00048 -0.01027 165.25084 391.47235 74.16275 0.00859 0.00000 0.00000 0.00000 - C 7.55460 3.87454 10.41712 -0.01877 -0.00964 0.03158 858.89331 -302.44133 -1123.75822 -0.02739 0.00000 0.00000 0.00000 - C 0.44634 3.80088 10.50070 -0.00328 0.02890 -0.00996 484.88826 -55.38930 450.86013 0.00999 0.00000 0.00000 0.00000 -32 -time= 768.000 (fs) Energy= -186.53067 (Hartree) Temperature= 442.746 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.96005 -0.14216 -0.55125 -0.04056 -0.01012 0.00580 -150.19246 -436.74101 -87.35940 0.01038 0.00000 0.00000 0.00000 - C 0.29567 -0.15877 -0.56676 -0.04417 -0.03143 -0.01360 -458.93545 74.58692 212.61787 -0.00380 0.00000 0.00000 0.00000 - C 6.65354 1.05300 -0.64499 -0.00051 0.04253 0.01556 218.10263 -486.18534 -278.73594 -0.00955 0.00000 0.00000 0.00000 - C -0.43439 1.06485 -0.66300 -0.01682 -0.02435 0.00937 -360.70073 -371.58369 -1006.13321 0.00759 0.00000 0.00000 0.00000 - C 2.55387 0.18624 10.57496 0.03963 0.00517 -0.00720 191.62922 -225.44685 -12.65576 -0.00264 0.00000 0.00000 0.00000 - C 5.46885 0.14181 10.43618 -0.06000 0.01046 0.01944 -186.13217 339.74598 -611.17267 0.00160 0.00000 0.00000 0.00000 - C 3.28387 1.46034 10.55122 -0.00928 -0.05407 -0.00509 1164.17269 -595.46696 583.80315 -0.00101 0.00000 0.00000 0.00000 - C 4.69709 1.37252 10.47439 0.01999 0.00052 0.01004 0.56102 -421.71106 -111.14845 -0.01344 0.00000 0.00000 0.00000 - C 5.92573 2.31835 -0.50446 0.02558 -0.01216 -0.00129 -163.59687 -74.20735 0.60266 -0.01261 0.00000 0.00000 0.00000 - C 0.22302 2.27691 -0.63471 0.04829 0.01573 0.00378 -645.50835 -449.12304 -519.84815 0.00626 0.00000 0.00000 0.00000 - C 6.64640 3.56460 -0.49514 0.00437 -0.03964 -0.02420 -279.94124 1078.22184 -238.45511 0.00887 0.00000 0.00000 0.00000 - C -0.46432 3.48849 -0.63366 0.01159 0.04902 0.01456 -594.69052 -1284.50261 -1286.13752 -0.00707 0.00000 0.00000 0.00000 - C 2.56045 2.65635 10.56719 0.03299 0.00897 0.00782 -220.84368 592.16327 1042.75793 0.01300 0.00000 0.00000 0.00000 - C 5.44317 2.58407 10.50449 -0.06593 0.01504 -0.00644 -172.27177 -371.17358 -611.88988 0.02671 0.00000 0.00000 0.00000 - C 3.32189 3.88430 10.64360 -0.02580 -0.00451 -0.02902 -100.17749 721.59683 398.27914 -0.01530 0.00000 0.00000 0.00000 - C 4.73717 3.82267 10.47757 -0.00157 0.01717 0.01276 281.20433 -89.24723 -562.72812 -0.01045 0.00000 0.00000 0.00000 - C 1.67057 -0.19258 -0.48518 0.03781 0.03944 0.00136 283.65701 554.80836 -124.84846 -0.00435 0.00000 0.00000 0.00000 - C 4.49875 -0.18481 -0.48806 0.02381 0.01782 0.00876 -383.66525 334.44731 -120.47410 -0.01587 0.00000 0.00000 0.00000 - C 2.39280 1.11111 -0.40013 -0.01602 -0.06229 -0.01282 -624.30938 -41.39106 1336.78411 0.00419 0.00000 0.00000 0.00000 - C 3.78963 1.03895 -0.36321 0.02796 0.03058 -0.01170 583.15948 637.20640 1084.18921 -0.00646 0.00000 0.00000 0.00000 - C 6.83930 0.20888 10.59466 0.03552 -0.03146 -0.03370 -500.83457 312.93100 -387.61652 0.00911 0.00000 0.00000 0.00000 - C 1.15936 0.12239 10.43779 -0.01836 0.02071 0.02428 328.07828 -354.05836 183.04447 -0.00244 0.00000 0.00000 0.00000 - C 7.53276 1.44204 10.61147 0.01066 -0.02230 -0.02190 396.79262 357.15954 -360.06380 0.00097 0.00000 0.00000 0.00000 - C 0.43436 1.37698 10.48299 0.00916 -0.00319 0.01179 686.46629 156.65237 970.79724 -0.01621 0.00000 0.00000 0.00000 - C 1.69431 2.30146 -0.53558 -0.03299 0.00246 0.00552 719.73764 921.29156 -515.19256 -0.00172 0.00000 0.00000 0.00000 - C 4.52731 2.31750 -0.38105 -0.00502 -0.05407 -0.01337 -806.51546 136.61275 878.76353 0.00514 0.00000 0.00000 0.00000 - C 2.40184 3.51135 -0.48781 -0.00947 0.00813 -0.00010 -291.31905 -1302.61742 -190.44196 0.00126 0.00000 0.00000 0.00000 - C 3.82087 3.49668 -0.47596 -0.01358 0.02844 0.01174 -65.20444 513.94433 213.78864 0.01775 0.00000 0.00000 0.00000 - C 6.78938 2.63413 10.49402 0.08217 0.01768 0.00101 -195.38448 -339.20393 670.98321 0.01637 0.00000 0.00000 0.00000 - C 1.16322 2.59803 10.54844 -0.01368 -0.00483 -0.00744 94.09933 389.49421 31.79293 0.01216 0.00000 0.00000 0.00000 - C 7.56242 3.87111 10.40719 -0.02889 -0.00472 0.03576 781.26686 -342.30761 -993.09964 -0.03177 0.00000 0.00000 0.00000 - C 0.45106 3.80153 10.50480 -0.00678 0.02932 -0.01217 471.29596 64.10447 409.79715 0.01334 0.00000 0.00000 0.00000 -32 -time= 769.000 (fs) Energy= -186.52920 (Hartree) Temperature= 432.772 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.95687 -0.14694 -0.55189 -0.04064 0.00108 0.00503 -317.89725 -478.58719 -63.29560 0.01193 0.00000 0.00000 0.00000 - C 0.28925 -0.15933 -0.56519 -0.03401 -0.03567 -0.01653 -641.58503 -55.36064 156.47749 -0.00645 0.00000 0.00000 0.00000 - C 6.65570 1.04989 -0.64714 -0.00835 0.04397 0.01529 215.97010 -310.35312 -214.30839 -0.00982 0.00000 0.00000 0.00000 - C -0.43869 1.06013 -0.67267 -0.01301 -0.02276 0.01166 -430.25921 -472.26775 -967.30398 0.01144 0.00000 0.00000 0.00000 - C 2.55742 0.18420 10.57454 0.03789 0.00904 -0.00597 355.47889 -204.09089 -42.32863 0.00082 0.00000 0.00000 0.00000 - C 5.46450 0.14564 10.43087 -0.05267 0.00385 0.01956 -434.20189 382.97413 -530.71213 0.00378 0.00000 0.00000 0.00000 - C 3.29513 1.45215 10.55685 -0.02471 -0.04014 -0.00533 1125.78077 -819.03908 562.85268 -0.00468 0.00000 0.00000 0.00000 - C 4.69792 1.36832 10.47370 0.02067 0.00392 0.00954 83.19897 -419.58447 -69.55067 -0.00688 0.00000 0.00000 0.00000 - C 5.92515 2.31710 -0.50451 0.02244 -0.00987 -0.00076 -57.86459 -124.50342 -4.65306 -0.01749 0.00000 0.00000 0.00000 - C 0.21857 2.27307 -0.63975 0.05212 0.01591 0.00235 -445.87872 -384.07041 -504.13226 0.00361 0.00000 0.00000 0.00000 - C 6.64378 3.57374 -0.49852 0.00418 -0.05680 -0.02463 -261.88238 914.33101 -338.39957 0.01217 0.00000 0.00000 0.00000 - C -0.46979 3.47767 -0.64592 0.01377 0.05979 0.01735 -546.79199 -1081.83710 -1225.84724 -0.00621 0.00000 0.00000 0.00000 - C 2.55961 2.66264 10.57795 0.04046 -0.00163 0.00586 -84.44410 629.23882 1075.18414 0.00771 0.00000 0.00000 0.00000 - C 5.43873 2.58098 10.49810 -0.05706 0.01812 -0.00489 -444.87737 -309.01421 -638.43390 0.02305 0.00000 0.00000 0.00000 - C 3.31982 3.89133 10.64638 -0.02028 -0.01301 -0.02949 -206.84790 702.93023 278.37837 -0.01170 0.00000 0.00000 0.00000 - C 4.73992 3.82248 10.47247 -0.00653 0.01779 0.01344 274.68660 -18.25013 -509.85958 -0.01272 0.00000 0.00000 0.00000 - C 1.67497 -0.18540 -0.48638 0.02623 0.02869 0.00245 439.95195 717.87816 -119.13798 -0.00795 0.00000 0.00000 0.00000 - C 4.49590 -0.18072 -0.48890 0.02597 0.01712 0.01039 -285.22913 408.12844 -84.17752 -0.01654 0.00000 0.00000 0.00000 - C 2.38590 1.10812 -0.38729 -0.00417 -0.05479 -0.01569 -690.57248 -298.94696 1283.86262 0.00107 0.00000 0.00000 0.00000 - C 3.79662 1.04658 -0.35285 0.01278 0.02421 -0.01225 698.72940 763.63977 1035.92379 -0.00546 0.00000 0.00000 0.00000 - C 6.83576 0.21071 10.58939 0.04164 -0.03293 -0.03497 -353.97238 182.86603 -526.87398 0.00562 0.00000 0.00000 0.00000 - C 1.16188 0.11971 10.44063 -0.01671 0.02604 0.02495 252.15631 -268.44224 283.51165 -0.00395 0.00000 0.00000 0.00000 - C 7.53716 1.44469 10.60696 0.00881 -0.02772 -0.01893 440.87393 264.94765 -450.52318 0.00314 0.00000 0.00000 0.00000 - C 0.44160 1.37842 10.49319 0.00496 -0.00496 0.00860 724.30871 143.47542 1019.62180 -0.01753 0.00000 0.00000 0.00000 - C 1.70014 2.31077 -0.54051 -0.04609 -0.01871 0.00714 583.32689 931.47403 -492.27917 0.00106 0.00000 0.00000 0.00000 - C 4.51903 2.31663 -0.37281 0.00670 -0.04724 -0.01469 -827.27011 -86.96144 823.55944 0.00726 0.00000 0.00000 0.00000 - C 2.39853 3.49866 -0.48972 -0.00159 0.03400 0.00051 -330.46816 -1269.02566 -190.76082 0.00524 0.00000 0.00000 0.00000 - C 3.81966 3.50300 -0.47333 -0.01609 0.02114 0.01193 -121.37229 631.53212 262.41486 0.01613 0.00000 0.00000 0.00000 - C 6.79083 2.63147 10.50077 0.07875 0.02090 -0.00309 144.35482 -266.11158 675.23690 0.01639 0.00000 0.00000 0.00000 - C 1.16360 2.60172 10.54846 -0.00876 -0.00794 -0.00449 37.52383 369.52066 1.11948 0.01494 0.00000 0.00000 0.00000 - C 7.56903 3.86750 10.39874 -0.03657 0.00007 0.03914 661.80480 -361.80854 -845.14755 -0.03429 0.00000 0.00000 0.00000 - C 0.45549 3.80338 10.50839 -0.01004 0.02860 -0.01395 443.26901 185.31838 359.58199 0.01630 0.00000 0.00000 0.00000 -32 -time= 770.000 (fs) Energy= -186.52777 (Hartree) Temperature= 423.281 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.95201 -0.15168 -0.55231 -0.03801 0.01191 0.00413 -485.94541 -474.14067 -42.43711 0.01271 0.00000 0.00000 0.00000 - C 0.28143 -0.16136 -0.56431 -0.02243 -0.03754 -0.01908 -782.22171 -202.84796 88.21294 -0.00899 0.00000 0.00000 0.00000 - C 6.65751 1.04861 -0.64865 -0.01631 0.04244 0.01496 181.42739 -128.57505 -151.04125 -0.00968 0.00000 0.00000 0.00000 - C -0.44353 1.05446 -0.68186 -0.00810 -0.01907 0.01379 -484.06725 -566.36795 -919.01853 0.01473 0.00000 0.00000 0.00000 - C 2.56254 0.18253 10.57387 0.03309 0.01233 -0.00489 512.13190 -166.71678 -66.94679 0.00411 0.00000 0.00000 0.00000 - C 5.45798 0.14963 10.42637 -0.04090 -0.00295 0.01957 -651.99624 398.88106 -449.77273 0.00534 0.00000 0.00000 0.00000 - C 3.30537 1.44230 10.56226 -0.03756 -0.02582 -0.00536 1023.59237 -985.01149 540.86962 -0.00797 0.00000 0.00000 0.00000 - C 4.69961 1.36429 10.47340 0.01934 0.00758 0.00900 168.63516 -403.38311 -30.04623 0.00037 0.00000 0.00000 0.00000 - C 5.92550 2.31545 -0.50459 0.01840 -0.00781 -0.00028 34.89961 -165.32362 -7.71795 -0.02121 0.00000 0.00000 0.00000 - C 0.21626 2.26989 -0.64469 0.05268 0.01513 0.00097 -230.38245 -318.30702 -494.34617 0.00065 0.00000 0.00000 0.00000 - C 6.64133 3.58054 -0.50292 0.00364 -0.07020 -0.02473 -244.62450 679.49162 -440.18734 0.01488 0.00000 0.00000 0.00000 - C -0.47469 3.46932 -0.65746 0.01579 0.06687 0.01974 -489.85921 -834.64493 -1154.06312 -0.00498 0.00000 0.00000 0.00000 - C 2.56043 2.66887 10.58894 0.04431 -0.01184 0.00360 82.83898 622.49719 1099.49131 0.00220 0.00000 0.00000 0.00000 - C 5.43192 2.57864 10.49152 -0.04206 0.02111 -0.00311 -680.81361 -234.11828 -658.57588 0.01807 0.00000 0.00000 0.00000 - C 3.31692 3.89782 10.64794 -0.01345 -0.02129 -0.02953 -290.71923 649.14262 156.51024 -0.00771 0.00000 0.00000 0.00000 - C 4.74239 3.82304 10.46793 -0.01240 0.01786 0.01406 247.68763 55.27453 -454.23870 -0.01395 0.00000 0.00000 0.00000 - C 1.68046 -0.17703 -0.48746 0.01249 0.01619 0.00315 548.37108 836.48593 -108.95303 -0.01099 0.00000 0.00000 0.00000 - C 4.49412 -0.17594 -0.48932 0.02657 0.01580 0.01196 -177.85941 478.90201 -41.14142 -0.01641 0.00000 0.00000 0.00000 - C 2.37882 1.10286 -0.37510 0.00731 -0.04356 -0.01834 -707.82128 -525.50631 1219.06170 -0.00228 0.00000 0.00000 0.00000 - C 3.80413 1.05522 -0.34300 -0.00258 0.01551 -0.01270 751.55519 863.72455 985.33296 -0.00392 0.00000 0.00000 0.00000 - C 6.83394 0.21118 10.58268 0.04338 -0.03309 -0.03575 -181.80776 46.70133 -671.41738 0.00159 0.00000 0.00000 0.00000 - C 1.16371 0.11810 10.44450 -0.01333 0.03056 0.02536 183.04055 -160.78396 386.73658 -0.00553 0.00000 0.00000 0.00000 - C 7.54194 1.44619 10.60167 0.00741 -0.03223 -0.01601 477.29700 150.34106 -528.72571 0.00562 0.00000 0.00000 0.00000 - C 0.44905 1.37965 10.50374 0.00068 -0.00635 0.00537 744.81251 122.95334 1055.23125 -0.01782 0.00000 0.00000 0.00000 - C 1.70407 2.31931 -0.54513 -0.05704 -0.04061 0.00878 392.74820 854.12034 -462.69379 0.00366 0.00000 0.00000 0.00000 - C 4.51104 2.31381 -0.36518 0.01776 -0.03622 -0.01597 -799.56189 -282.27292 762.88052 0.00886 0.00000 0.00000 0.00000 - C 2.39516 3.48738 -0.49161 0.00716 0.05902 0.00133 -337.05840 -1128.47633 -188.58852 0.00958 0.00000 0.00000 0.00000 - C 3.81778 3.51019 -0.47022 -0.01709 0.01220 0.01211 -187.91464 718.94066 311.78184 0.01339 0.00000 0.00000 0.00000 - C 6.79553 2.62967 10.50740 0.06852 0.02253 -0.00711 469.95676 -179.69420 662.50777 0.01518 0.00000 0.00000 0.00000 - C 1.16361 2.60509 10.54828 -0.00282 -0.00964 -0.00149 1.30804 336.70122 -17.37821 0.01673 0.00000 0.00000 0.00000 - C 7.57414 3.86388 10.39191 -0.04144 0.00459 0.04166 510.58441 -361.53850 -683.27327 -0.03491 0.00000 0.00000 0.00000 - C 0.45951 3.80641 10.51141 -0.01294 0.02667 -0.01539 401.76621 303.55162 301.94639 0.01868 0.00000 0.00000 0.00000 -32 -time= 771.000 (fs) Energy= -186.52645 (Hartree) Temperature= 414.058 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.94558 -0.15593 -0.55256 -0.03257 0.02097 0.00320 -643.10406 -424.91449 -25.33968 0.01277 0.00000 0.00000 0.00000 - C 0.27268 -0.16494 -0.56421 -0.01074 -0.03698 -0.02120 -874.96409 -358.07936 9.37165 -0.01126 0.00000 0.00000 0.00000 - C 6.65865 1.04908 -0.64954 -0.02369 0.03840 0.01456 113.99450 46.88766 -89.16010 -0.00901 0.00000 0.00000 0.00000 - C -0.44871 1.04801 -0.69048 -0.00244 -0.01364 0.01565 -517.54902 -645.23438 -861.98370 0.01727 0.00000 0.00000 0.00000 - C 2.56903 0.18137 10.57300 0.02553 0.01478 -0.00389 648.92708 -115.73650 -87.13461 0.00711 0.00000 0.00000 0.00000 - C 5.44977 0.15349 10.42268 -0.02559 -0.00963 0.01939 -821.10544 386.69532 -368.82656 0.00629 0.00000 0.00000 0.00000 - C 3.31405 1.43138 10.56744 -0.04681 -0.01165 -0.00523 868.27314 -1091.79065 518.72777 -0.01076 0.00000 0.00000 0.00000 - C 4.70210 1.36057 10.47347 0.01591 0.01153 0.00844 248.59016 -372.06435 7.20576 0.00779 0.00000 0.00000 0.00000 - C 5.92661 2.31347 -0.50468 0.01385 -0.00599 0.00010 110.98651 -197.62634 -8.84521 -0.02360 0.00000 0.00000 0.00000 - C 0.21614 2.26733 -0.64960 0.05018 0.01357 -0.00032 -12.57591 -255.77674 -490.30545 -0.00235 0.00000 0.00000 0.00000 - C 6.63904 3.58443 -0.50835 0.00243 -0.07861 -0.02449 -229.57824 389.25928 -542.39742 0.01668 0.00000 0.00000 0.00000 - C -0.47893 3.46374 -0.66819 0.01780 0.06991 0.02167 -424.57889 -558.17952 -1072.43465 -0.00357 0.00000 0.00000 0.00000 - C 2.56309 2.67460 10.60008 0.04435 -0.02119 0.00105 266.03232 573.51892 1114.39649 -0.00324 0.00000 0.00000 0.00000 - C 5.42337 2.57717 10.48481 -0.02313 0.02383 -0.00109 -854.73326 -146.83066 -671.40968 0.01219 0.00000 0.00000 0.00000 - C 3.31345 3.90344 10.64829 -0.00572 -0.02892 -0.02913 -346.34924 561.09363 34.44875 -0.00355 0.00000 0.00000 0.00000 - C 4.74436 3.82433 10.46397 -0.01859 0.01729 0.01454 196.39193 129.09732 -396.08547 -0.01416 0.00000 0.00000 0.00000 - C 1.68646 -0.16800 -0.48842 -0.00204 0.00222 0.00344 600.01550 903.40976 -95.90125 -0.01299 0.00000 0.00000 0.00000 - C 4.49344 -0.17049 -0.48923 0.02538 0.01383 0.01348 -68.03085 544.22788 8.31835 -0.01556 0.00000 0.00000 0.00000 - C 2.37204 1.09581 -0.36367 0.01772 -0.02928 -0.02067 -677.59939 -705.61112 1143.25604 -0.00528 0.00000 0.00000 0.00000 - C 3.81154 1.06450 -0.33367 -0.01710 0.00472 -0.01306 740.89984 927.83360 932.86901 -0.00198 0.00000 0.00000 0.00000 - C 6.83392 0.21028 10.57449 0.04112 -0.03215 -0.03600 -2.46866 -90.13683 -819.19875 -0.00267 0.00000 0.00000 0.00000 - C 1.16499 0.11775 10.44941 -0.00863 0.03396 0.02548 127.90325 -34.44321 491.61092 -0.00704 0.00000 0.00000 0.00000 - C 7.54702 1.44636 10.59572 0.00634 -0.03547 -0.01320 507.93462 17.07215 -594.90023 0.00809 0.00000 0.00000 0.00000 - C 0.45652 1.38062 10.51452 -0.00349 -0.00719 0.00215 747.60535 96.69929 1077.46096 -0.01710 0.00000 0.00000 0.00000 - C 1.70564 2.32618 -0.54940 -0.06473 -0.06016 0.01041 156.88673 686.22675 -426.37694 0.00554 0.00000 0.00000 0.00000 - C 4.50378 2.30949 -0.35822 0.02759 -0.02171 -0.01725 -726.15799 -432.01492 696.88546 0.00989 0.00000 0.00000 0.00000 - C 2.39209 3.47853 -0.49344 0.01514 0.08018 0.00226 -307.47904 -884.48342 -183.07581 0.01358 0.00000 0.00000 0.00000 - C 3.81520 3.51788 -0.46660 -0.01651 0.00258 0.01224 -258.56142 769.35798 361.86301 0.00986 0.00000 0.00000 0.00000 - C 6.80306 2.62881 10.51373 0.05347 0.02248 -0.01102 753.26629 -86.53458 633.13088 0.01301 0.00000 0.00000 0.00000 - C 1.16351 2.60806 10.54805 0.00365 -0.00985 0.00152 -10.35277 296.82461 -23.50866 0.01744 0.00000 0.00000 0.00000 - C 7.57753 3.86046 10.38680 -0.04330 0.00878 0.04331 339.22672 -342.57852 -511.01495 -0.03371 0.00000 0.00000 0.00000 - C 0.46299 3.81055 10.51379 -0.01524 0.02354 -0.01639 348.25434 413.83143 238.35410 0.02030 0.00000 0.00000 0.00000 -32 -time= 772.000 (fs) Energy= -186.52554 (Hartree) Temperature= 406.400 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.93780 -0.15931 -0.55268 -0.02440 0.02717 0.00227 -777.77388 -338.24592 -12.09806 0.01215 0.00000 0.00000 0.00000 - C 0.26349 -0.17005 -0.56500 0.00006 -0.03395 -0.02287 -919.38455 -510.98911 -78.27653 -0.01303 0.00000 0.00000 0.00000 - C 6.65881 1.05113 -0.64983 -0.02974 0.03233 0.01407 16.02009 205.63404 -28.96178 -0.00778 0.00000 0.00000 0.00000 - C -0.45398 1.04099 -0.69845 0.00337 -0.00695 0.01725 -527.65521 -701.63588 -797.26811 0.01884 0.00000 0.00000 0.00000 - C 2.57658 0.18082 10.57197 0.01583 0.01604 -0.00290 754.46938 -54.66563 -103.20460 0.00975 0.00000 0.00000 0.00000 - C 5.44050 0.15696 10.41980 -0.00813 -0.01586 0.01892 -926.93039 346.87278 -288.65597 0.00672 0.00000 0.00000 0.00000 - C 3.32080 1.41998 10.57241 -0.05189 0.00205 -0.00499 674.70502 -1139.99584 497.10991 -0.01289 0.00000 0.00000 0.00000 - C 4.70524 1.35732 10.47389 0.01059 0.01565 0.00798 314.36350 -324.39570 42.12068 0.01480 0.00000 0.00000 0.00000 - C 5.92829 2.31125 -0.50476 0.00905 -0.00437 0.00036 168.21489 -222.39456 -8.44227 -0.02454 0.00000 0.00000 0.00000 - C 0.21808 2.26533 -0.65451 0.04486 0.01146 -0.00147 194.87794 -199.69925 -491.60382 -0.00504 0.00000 0.00000 0.00000 - C 6.63684 3.58507 -0.51479 0.00038 -0.08132 -0.02392 -219.56653 64.23899 -643.66113 0.01731 0.00000 0.00000 0.00000 - C -0.48244 3.46105 -0.67801 0.01973 0.06884 0.02308 -351.00239 -269.16760 -982.82086 -0.00215 0.00000 0.00000 0.00000 - C 2.56759 2.67946 10.61127 0.04082 -0.02943 -0.00176 449.38975 485.88244 1118.74091 -0.00838 0.00000 0.00000 0.00000 - C 5.41387 2.57669 10.47805 -0.00276 0.02597 0.00113 -950.37853 -48.30727 -675.89585 0.00591 0.00000 0.00000 0.00000 - C 3.30975 3.90785 10.64743 0.00240 -0.03540 -0.02834 -370.00821 441.48513 -86.00195 0.00057 0.00000 0.00000 0.00000 - C 4.74555 3.82633 10.46061 -0.02450 0.01602 0.01487 119.49275 200.54832 -335.96592 -0.01349 0.00000 0.00000 0.00000 - C 1.69237 -0.15887 -0.48924 -0.01619 -0.01269 0.00329 591.56153 912.56156 -81.68997 -0.01359 0.00000 0.00000 0.00000 - C 4.49381 -0.16448 -0.48859 0.02228 0.01126 0.01493 36.86936 601.38665 64.07908 -0.01405 0.00000 0.00000 0.00000 - C 2.36600 1.08754 -0.35309 0.02659 -0.01291 -0.02259 -604.34765 -826.68333 1057.80951 -0.00743 0.00000 0.00000 0.00000 - C 3.81824 1.07397 -0.32488 -0.03003 -0.00758 -0.01336 670.19619 947.33382 878.86668 0.00016 0.00000 0.00000 0.00000 - C 6.83560 0.20804 10.56481 0.03564 -0.03012 -0.03552 167.53230 -223.09126 -968.05090 -0.00681 0.00000 0.00000 0.00000 - C 1.16591 0.11881 10.45538 -0.00312 0.03589 0.02524 92.18370 105.93484 596.97503 -0.00830 0.00000 0.00000 0.00000 - C 7.55236 1.44507 10.58923 0.00539 -0.03718 -0.01058 534.13200 -129.58286 -649.47398 0.01015 0.00000 0.00000 0.00000 - C 0.46386 1.38129 10.52538 -0.00743 -0.00732 -0.00102 733.14344 66.95268 1086.35989 -0.01540 0.00000 0.00000 0.00000 - C 1.70453 2.33055 -0.55323 -0.06773 -0.07409 0.01212 -110.74855 437.48221 -383.32478 0.00630 0.00000 0.00000 0.00000 - C 4.49766 2.30427 -0.35196 0.03588 -0.00499 -0.01833 -612.09259 -521.79209 625.59176 0.01034 0.00000 0.00000 0.00000 - C 2.38964 3.47300 -0.49518 0.02053 0.09454 0.00319 -244.89035 -552.99576 -173.71982 0.01651 0.00000 0.00000 0.00000 - C 3.81193 3.52568 -0.46247 -0.01441 -0.00667 0.01223 -326.84658 780.01263 412.47877 0.00600 0.00000 0.00000 0.00000 - C 6.81280 2.62887 10.51960 0.03586 0.02059 -0.01472 974.32340 6.40989 587.55422 0.01015 0.00000 0.00000 0.00000 - C 1.16356 2.61062 10.54787 0.01008 -0.00863 0.00446 4.74005 256.07851 -17.22578 0.01708 0.00000 0.00000 0.00000 - C 7.57913 3.85739 10.38348 -0.04217 0.01255 0.04401 160.20280 -306.30759 -331.95697 -0.03082 0.00000 0.00000 0.00000 - C 0.46584 3.81566 10.51550 -0.01679 0.01930 -0.01698 285.20730 511.13515 170.61262 0.02096 0.00000 0.00000 0.00000 -32 -time= 773.000 (fs) Energy= -186.52548 (Hartree) Temperature= 402.878 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.92901 -0.16157 -0.55271 -0.01387 0.02995 0.00137 -878.67260 -225.94512 -2.72596 0.01094 0.00000 0.00000 0.00000 - C 0.25430 -0.17656 -0.56673 0.00938 -0.02853 -0.02404 -919.12949 -651.38409 -172.85804 -0.01406 0.00000 0.00000 0.00000 - C 6.65774 1.05453 -0.64954 -0.03370 0.02461 0.01342 -106.94120 339.26276 29.20341 -0.00606 0.00000 0.00000 0.00000 - C -0.45912 1.03369 -0.70571 0.00871 0.00032 0.01864 -513.73598 -730.40206 -725.93772 0.01924 0.00000 0.00000 0.00000 - C 2.58478 0.18094 10.57081 0.00474 0.01574 -0.00192 819.90221 11.62129 -115.21726 0.01198 0.00000 0.00000 0.00000 - C 5.43090 0.15978 10.41769 0.00982 -0.02116 0.01809 -960.56768 281.29056 -210.42984 0.00673 0.00000 0.00000 0.00000 - C 3.32540 1.40867 10.57718 -0.05258 0.01511 -0.00473 460.16566 -1131.55376 476.45363 -0.01422 0.00000 0.00000 0.00000 - C 4.70882 1.35473 10.47464 0.00384 0.01975 0.00756 358.14264 -259.69486 75.09449 0.02083 0.00000 0.00000 0.00000 - C 5.93034 2.30885 -0.50483 0.00411 -0.00289 0.00043 205.61336 -240.49794 -6.97474 -0.02392 0.00000 0.00000 0.00000 - C 0.22189 2.26381 -0.65949 0.03706 0.00900 -0.00247 380.34885 -152.34039 -497.68565 -0.00707 0.00000 0.00000 0.00000 - C 6.63466 3.58235 -0.52221 -0.00229 -0.07815 -0.02305 -217.99285 -272.01786 -742.55525 0.01663 0.00000 0.00000 0.00000 - C -0.48514 3.46120 -0.68689 0.02135 0.06374 0.02391 -269.41897 15.44953 -887.41686 -0.00085 0.00000 0.00000 0.00000 - C 2.57377 2.68310 10.62239 0.03435 -0.03645 -0.00474 618.15213 364.16435 1111.46849 -0.01298 0.00000 0.00000 0.00000 - C 5.40425 2.57728 10.47133 0.01689 0.02734 0.00344 -961.78678 59.04079 -671.20958 -0.00034 0.00000 0.00000 0.00000 - C 3.30615 3.91080 10.64540 0.01032 -0.04020 -0.02716 -360.10268 295.08057 -203.18736 0.00443 0.00000 0.00000 0.00000 - C 4.74573 3.82900 10.45787 -0.02954 0.01398 0.01501 18.18803 266.75185 -274.47931 -0.01207 0.00000 0.00000 0.00000 - C 1.69762 -0.15027 -0.48992 -0.02886 -0.02777 0.00278 524.62479 860.05325 -68.09901 -0.01273 0.00000 0.00000 0.00000 - C 4.49510 -0.15800 -0.48733 0.01735 0.00810 0.01630 128.98136 647.92294 125.81756 -0.01195 0.00000 0.00000 0.00000 - C 2.36105 1.07874 -0.34345 0.03345 0.00431 -0.02408 -494.41926 -880.09127 964.39532 -0.00853 0.00000 0.00000 0.00000 - C 3.82370 1.08313 -0.31664 -0.04065 -0.02031 -0.01360 546.01958 915.95578 823.62440 0.00232 0.00000 0.00000 0.00000 - C 6.83874 0.20457 10.55366 0.02791 -0.02712 -0.03421 314.88528 -347.66077 -1114.90218 -0.01050 0.00000 0.00000 0.00000 - C 1.16671 0.12136 10.46239 0.00262 0.03606 0.02464 79.25626 254.31332 701.30563 -0.00918 0.00000 0.00000 0.00000 - C 7.55792 1.44223 10.58230 0.00439 -0.03702 -0.00818 556.39686 -283.30813 -693.21721 0.01143 0.00000 0.00000 0.00000 - C 0.47088 1.38165 10.53620 -0.01096 -0.00657 -0.00403 702.42916 36.67228 1082.13881 -0.01283 0.00000 0.00000 0.00000 - C 1.70062 2.33186 -0.55656 -0.06487 -0.08000 0.01392 -390.79659 131.15197 -333.20370 0.00573 0.00000 0.00000 0.00000 - C 4.49302 2.29885 -0.34646 0.04215 0.01239 -0.01914 -463.73549 -542.46411 549.78022 0.01020 0.00000 0.00000 0.00000 - C 2.38804 3.47138 -0.49678 0.02184 0.09997 0.00395 -160.02976 -162.12014 -160.52178 0.01785 0.00000 0.00000 0.00000 - C 3.80806 3.53321 -0.45784 -0.01094 -0.01466 0.01201 -386.41511 752.41333 463.02142 0.00225 0.00000 0.00000 0.00000 - C 6.82403 2.62979 10.52487 0.01773 0.01682 -0.01805 1122.59529 91.53766 526.68334 0.00693 0.00000 0.00000 0.00000 - C 1.16402 2.61282 10.54789 0.01588 -0.00624 0.00729 46.40870 220.36418 1.22838 0.01570 0.00000 0.00000 0.00000 - C 7.57899 3.85485 10.38198 -0.03821 0.01581 0.04377 -14.15379 -254.45968 -150.00531 -0.02641 0.00000 0.00000 0.00000 - C 0.46800 3.82157 10.51650 -0.01739 0.01429 -0.01709 215.78808 590.89376 100.41167 0.02050 0.00000 0.00000 0.00000 -32 -time= 774.000 (fs) Energy= -186.52651 (Hartree) Temperature= 405.956 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91965 -0.16259 -0.55268 -0.00168 0.02938 0.00049 -936.03105 -102.12763 2.92894 0.00929 0.00000 0.00000 0.00000 - C 0.24549 -0.18425 -0.56945 0.01709 -0.02083 -0.02465 -880.34538 -769.35742 -272.26795 -0.01411 0.00000 0.00000 0.00000 - C 6.65528 1.05894 -0.64869 -0.03495 0.01564 0.01259 -246.27182 440.98806 84.68838 -0.00400 0.00000 0.00000 0.00000 - C -0.46390 1.02640 -0.71220 0.01298 0.00764 0.01974 -477.71967 -729.12277 -648.89198 0.01829 0.00000 0.00000 0.00000 - C 2.59317 0.18171 10.56958 -0.00686 0.01355 -0.00088 839.51317 76.67728 -123.15334 0.01372 0.00000 0.00000 0.00000 - C 5.42170 0.16171 10.41634 0.02670 -0.02499 0.01690 -919.96185 193.77764 -135.62417 0.00642 0.00000 0.00000 0.00000 - C 3.32783 1.39798 10.58175 -0.04914 0.02736 -0.00443 242.77098 -1069.09393 456.89628 -0.01456 0.00000 0.00000 0.00000 - C 4.71256 1.35295 10.47571 -0.00343 0.02346 0.00725 374.02293 -178.07312 106.35222 0.02539 0.00000 0.00000 0.00000 - C 5.93257 2.30632 -0.50488 -0.00089 -0.00147 0.00042 222.61609 -252.48151 -5.18558 -0.02170 0.00000 0.00000 0.00000 - C 0.22722 2.26266 -0.66457 0.02708 0.00637 -0.00330 533.56832 -115.16299 -507.92020 -0.00818 0.00000 0.00000 0.00000 - C 6.63239 3.57640 -0.53059 -0.00512 -0.06952 -0.02186 -227.46680 -595.14699 -837.87204 0.01464 0.00000 0.00000 0.00000 - C -0.48695 3.46399 -0.69477 0.02223 0.05491 0.02414 -181.15155 278.97417 -788.57443 0.00021 0.00000 0.00000 0.00000 - C 2.58137 2.68524 10.63330 0.02566 -0.04203 -0.00777 760.15173 213.44016 1091.88404 -0.01682 0.00000 0.00000 0.00000 - C 5.39533 2.57900 10.46476 0.03417 0.02768 0.00576 -891.95889 172.05462 -656.97665 -0.00619 0.00000 0.00000 0.00000 - C 3.30298 3.91209 10.64224 0.01736 -0.04287 -0.02565 -317.45618 128.84846 -315.49167 0.00782 0.00000 0.00000 0.00000 - C 4.74469 3.83225 10.45574 -0.03311 0.01123 0.01487 -103.97018 324.51711 -212.40453 -0.01005 0.00000 0.00000 0.00000 - C 1.70167 -0.14282 -0.49049 -0.03926 -0.04178 0.00203 405.30311 745.20387 -56.60050 -0.01059 0.00000 0.00000 0.00000 - C 4.49711 -0.15119 -0.48540 0.01072 0.00439 0.01757 200.69337 681.36785 193.19830 -0.00926 0.00000 0.00000 0.00000 - C 2.35749 1.07012 -0.33480 0.03786 0.02083 -0.02515 -356.11984 -862.32011 864.83864 -0.00863 0.00000 0.00000 0.00000 - C 3.82748 1.09145 -0.30897 -0.04836 -0.03197 -0.01379 377.94749 831.94970 767.37223 0.00430 0.00000 0.00000 0.00000 - C 6.84305 0.19997 10.54109 0.01880 -0.02313 -0.03196 430.28647 -459.81442 -1256.34456 -0.01340 0.00000 0.00000 0.00000 - C 1.16761 0.12539 10.47043 0.00807 0.03424 0.02363 90.09297 403.39191 803.16749 -0.00956 0.00000 0.00000 0.00000 - C 7.56367 1.43787 10.57503 0.00310 -0.03494 -0.00601 574.53955 -436.39481 -727.04341 0.01167 0.00000 0.00000 0.00000 - C 0.47745 1.38175 10.54686 -0.01396 -0.00488 -0.00684 657.09145 9.46814 1065.48039 -0.00955 0.00000 0.00000 0.00000 - C 1.69403 2.32987 -0.55932 -0.05578 -0.07717 0.01584 -658.99026 -199.62350 -275.64559 0.00397 0.00000 0.00000 0.00000 - C 4.49012 2.29393 -0.34176 0.04593 0.02854 -0.01961 -289.47896 -491.28527 470.62626 0.00939 0.00000 0.00000 0.00000 - C 2.38734 3.47389 -0.49822 0.01862 0.09584 0.00444 -69.72609 251.16053 -144.21144 0.01742 0.00000 0.00000 0.00000 - C 3.80375 3.54012 -0.45271 -0.00627 -0.02072 0.01151 -431.66837 691.78701 512.68266 -0.00103 0.00000 0.00000 0.00000 - C 6.83599 2.63140 10.52939 0.00051 0.01123 -0.02089 1195.88186 161.06823 452.03880 0.00354 0.00000 0.00000 0.00000 - C 1.16514 2.61477 10.54820 0.02052 -0.00302 0.00991 112.08030 194.53615 31.35690 0.01340 0.00000 0.00000 0.00000 - C 7.57727 3.85296 10.38229 -0.03167 0.01836 0.04258 -172.12867 -189.13821 30.96526 -0.02068 0.00000 0.00000 0.00000 - C 0.46944 3.82807 10.51680 -0.01693 0.00888 -0.01672 143.88577 649.93177 29.73127 0.01884 0.00000 0.00000 0.00000 -32 -time= 775.000 (fs) Energy= -186.52857 (Hartree) Temperature= 416.309 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91022 -0.16240 -0.55263 0.01128 0.02602 -0.00038 -942.98487 19.31610 4.93169 0.00730 0.00000 0.00000 0.00000 - C 0.23740 -0.19281 -0.57319 0.02322 -0.01103 -0.02465 -809.70768 -855.50313 -374.18826 -0.01306 0.00000 0.00000 0.00000 - C 6.65137 1.06399 -0.64732 -0.03315 0.00578 0.01153 -390.79075 505.62315 136.72236 -0.00184 0.00000 0.00000 0.00000 - C -0.46814 1.01942 -0.71788 0.01569 0.01457 0.02061 -424.05866 -697.55616 -567.29733 0.01591 0.00000 0.00000 0.00000 - C 2.60128 0.18303 10.56831 -0.01801 0.00933 0.00027 811.16707 132.65386 -126.81951 0.01487 0.00000 0.00000 0.00000 - C 5.41360 0.16262 10.41568 0.04106 -0.02679 0.01535 -809.58525 90.44473 -65.78506 0.00581 0.00000 0.00000 0.00000 - C 3.32822 1.38842 10.58613 -0.04221 0.03852 -0.00410 39.58968 -955.98812 438.56285 -0.01382 0.00000 0.00000 0.00000 - C 4.71616 1.35213 10.47707 -0.01025 0.02634 0.00692 359.85576 -81.11249 136.28674 0.02819 0.00000 0.00000 0.00000 - C 5.93476 2.30374 -0.50492 -0.00599 -0.00003 0.00030 218.95356 -258.57698 -3.46398 -0.01788 0.00000 0.00000 0.00000 - C 0.23368 2.26177 -0.66978 0.01532 0.00364 -0.00390 645.53917 -88.87223 -521.57955 -0.00826 0.00000 0.00000 0.00000 - C 6.62990 3.56757 -0.53987 -0.00743 -0.05637 -0.02035 -248.63646 -882.62539 -928.26320 0.01148 0.00000 0.00000 0.00000 - C -0.48784 3.46905 -0.70166 0.02192 0.04273 0.02375 -89.24297 505.95797 -688.80659 0.00097 0.00000 0.00000 0.00000 - C 2.59003 2.68563 10.64390 0.01560 -0.04600 -0.01080 866.23366 39.62441 1059.73751 -0.01973 0.00000 0.00000 0.00000 - C 5.38782 2.58186 10.45843 0.04805 0.02684 0.00794 -750.67528 286.49011 -633.19576 -0.01139 0.00000 0.00000 0.00000 - C 3.30052 3.91161 10.63803 0.02290 -0.04309 -0.02383 -245.68073 -48.43358 -421.56712 0.01057 0.00000 0.00000 0.00000 - C 4.74229 3.83596 10.45423 -0.03466 0.00781 0.01446 -240.84934 370.91027 -150.93057 -0.00751 0.00000 0.00000 0.00000 - C 1.70410 -0.13710 -0.49097 -0.04670 -0.05324 0.00120 242.96617 572.45227 -48.24743 -0.00762 0.00000 0.00000 0.00000 - C 4.49956 -0.14419 -0.48274 0.00282 0.00022 0.01869 245.03372 699.48010 265.81997 -0.00600 0.00000 0.00000 0.00000 - C 2.35550 1.06236 -0.32719 0.03940 0.03502 -0.02593 -199.57598 -776.22114 760.81935 -0.00804 0.00000 0.00000 0.00000 - C 3.82926 1.09845 -0.30187 -0.05267 -0.04095 -0.01393 177.98520 699.72818 710.35166 0.00591 0.00000 0.00000 0.00000 - C 6.84813 0.19442 10.52721 0.00913 -0.01820 -0.02884 507.99970 -555.46830 -1388.49256 -0.01530 0.00000 0.00000 0.00000 - C 1.16884 0.13084 10.47943 0.01275 0.03038 0.02221 123.45929 544.94763 900.82876 -0.00934 0.00000 0.00000 0.00000 - C 7.56954 1.43206 10.56751 0.00141 -0.03095 -0.00411 587.37040 -580.87121 -751.92230 0.01077 0.00000 0.00000 0.00000 - C 0.48344 1.38164 10.55723 -0.01632 -0.00220 -0.00933 599.37866 -10.75226 1037.19434 -0.00574 0.00000 0.00000 0.00000 - C 1.68514 2.32468 -0.56142 -0.04107 -0.06674 0.01777 -889.59579 -518.70481 -210.16001 0.00149 0.00000 0.00000 0.00000 - C 4.48913 2.29020 -0.33786 0.04666 0.04168 -0.01969 -99.58390 -373.29742 389.51530 0.00784 0.00000 0.00000 0.00000 - C 2.38741 3.48037 -0.49948 0.01151 0.08340 0.00472 7.26322 647.38566 -125.87691 0.01546 0.00000 0.00000 0.00000 - C 3.79917 3.54618 -0.44711 -0.00069 -0.02458 0.01071 -457.60533 606.07983 560.26612 -0.00365 0.00000 0.00000 0.00000 - C 6.84797 2.63347 10.53305 -0.01480 0.00412 -0.02316 1197.99932 207.48750 365.66118 0.00012 0.00000 0.00000 0.00000 - C 1.16711 2.61659 10.54892 0.02356 0.00058 0.01227 196.93308 182.03456 72.32823 0.01036 0.00000 0.00000 0.00000 - C 7.57424 3.85182 10.38436 -0.02302 0.01993 0.04042 -303.05822 -113.25855 206.97957 -0.01387 0.00000 0.00000 0.00000 - C 0.47018 3.83494 10.51641 -0.01531 0.00346 -0.01584 73.90355 686.62544 -39.40951 0.01601 0.00000 0.00000 0.00000 -32 -time= 776.000 (fs) Energy= -186.53125 (Hartree) Temperature= 432.321 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.90126 -0.16113 -0.55260 0.02387 0.02065 -0.00126 -896.35672 126.87829 3.31237 0.00512 0.00000 0.00000 0.00000 - C 0.23026 -0.20182 -0.57795 0.02805 0.00057 -0.02402 -713.72765 -901.13710 -476.13670 -0.01084 0.00000 0.00000 0.00000 - C 6.64609 1.06929 -0.64548 -0.02825 -0.00466 0.01021 -527.85193 529.50949 184.35591 0.00020 0.00000 0.00000 0.00000 - C -0.47173 1.01305 -0.72270 0.01664 0.02075 0.02118 -359.18369 -637.33485 -482.13679 0.01215 0.00000 0.00000 0.00000 - C 2.60865 0.18475 10.56706 -0.02791 0.00322 0.00147 736.68013 171.19448 -125.74969 0.01534 0.00000 0.00000 0.00000 - C 5.40721 0.16241 10.41565 0.05185 -0.02612 0.01349 -639.81839 -20.33114 -2.36798 0.00485 0.00000 0.00000 0.00000 - C 3.32687 1.38045 10.59035 -0.03270 0.04804 -0.00376 -134.93277 -796.75744 421.57977 -0.01197 0.00000 0.00000 0.00000 - C 4.71933 1.35241 10.47872 -0.01559 0.02797 0.00649 317.46304 27.76683 164.84776 0.02911 0.00000 0.00000 0.00000 - C 5.93670 2.30115 -0.50494 -0.01114 0.00141 0.00016 194.19491 -258.74758 -2.26245 -0.01260 0.00000 0.00000 0.00000 - C 0.24077 2.26103 -0.67516 0.00210 0.00095 -0.00427 708.88782 -73.84642 -537.72569 -0.00739 0.00000 0.00000 0.00000 - C 6.62711 3.55642 -0.55000 -0.00849 -0.03980 -0.01859 -279.37531 -1115.70007 -1012.42881 0.00742 0.00000 0.00000 0.00000 - C -0.48783 3.47588 -0.70757 0.02000 0.02778 0.02274 1.38985 682.59490 -590.63165 0.00142 0.00000 0.00000 0.00000 - C 2.59934 2.68413 10.65405 0.00499 -0.04806 -0.01372 930.71964 -150.59773 1015.04540 -0.02162 0.00000 0.00000 0.00000 - C 5.38230 2.58584 10.45243 0.05809 0.02476 0.00998 -551.99684 397.44808 -600.39203 -0.01577 0.00000 0.00000 0.00000 - C 3.29901 3.90934 10.63282 0.02639 -0.04077 -0.02177 -150.99309 -226.60034 -520.14065 0.01258 0.00000 0.00000 0.00000 - C 4.73844 3.83999 10.45332 -0.03379 0.00390 0.01370 -384.16484 403.15629 -91.19464 -0.00454 0.00000 0.00000 0.00000 - C 1.70460 -0.13357 -0.49140 -0.05078 -0.06063 0.00053 49.89104 352.30932 -43.33020 -0.00439 0.00000 0.00000 0.00000 - C 4.50212 -0.13719 -0.47931 -0.00578 -0.00435 0.01963 256.70741 700.36959 343.06541 -0.00221 0.00000 0.00000 0.00000 - C 2.35513 1.05604 -0.32066 0.03767 0.04533 -0.02658 -36.66672 -631.46734 653.59284 -0.00718 0.00000 0.00000 0.00000 - C 3.82887 1.10375 -0.29534 -0.05310 -0.04583 -0.01407 -39.76720 530.38075 652.74349 0.00700 0.00000 0.00000 0.00000 - C 6.85358 0.18811 10.51213 -0.00052 -0.01238 -0.02487 545.74635 -630.72706 -1507.77998 -0.01606 0.00000 0.00000 0.00000 - C 1.17060 0.13755 10.48936 0.01626 0.02451 0.02034 176.18581 670.52068 992.62344 -0.00846 0.00000 0.00000 0.00000 - C 7.57547 1.42497 10.55982 -0.00074 -0.02525 -0.00242 593.21393 -708.86205 -768.93908 0.00880 0.00000 0.00000 0.00000 - C 0.48876 1.38144 10.56721 -0.01797 0.00144 -0.01151 531.91656 -19.89342 998.59113 -0.00161 0.00000 0.00000 0.00000 - C 1.67454 2.31673 -0.56279 -0.02224 -0.05114 0.01958 -1059.38839 -794.68572 -136.72081 -0.00108 0.00000 0.00000 0.00000 - C 4.49006 2.28819 -0.33478 0.04396 0.05027 -0.01929 93.34521 -200.97979 308.07205 0.00545 0.00000 0.00000 0.00000 - C 2.38796 3.49029 -0.50055 0.00209 0.06496 0.00487 54.85094 992.17941 -106.41087 0.01246 0.00000 0.00000 0.00000 - C 3.79457 3.55123 -0.44107 0.00551 -0.02617 0.00962 -460.47056 504.43570 604.52382 -0.00555 0.00000 0.00000 0.00000 - C 6.85933 2.63572 10.53575 -0.02775 -0.00401 -0.02485 1136.81149 224.47260 269.86429 -0.00325 0.00000 0.00000 0.00000 - C 1.17005 2.61843 10.55015 0.02475 0.00415 0.01426 294.33721 184.40666 123.02163 0.00677 0.00000 0.00000 0.00000 - C 7.57026 3.85152 10.38810 -0.01286 0.02022 0.03739 -398.25985 -30.86712 374.05089 -0.00629 0.00000 0.00000 0.00000 - C 0.47028 3.84195 10.51536 -0.01259 -0.00155 -0.01440 10.61260 700.91208 -104.94218 0.01213 0.00000 0.00000 0.00000 -32 -time= 777.000 (fs) Energy= -186.53399 (Hartree) Temperature= 450.631 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.89328 -0.15901 -0.55262 0.03498 0.01407 -0.00211 -797.66361 212.22479 -1.91318 0.00283 0.00000 0.00000 0.00000 - C 0.22428 -0.21081 -0.58371 0.03180 0.01336 -0.02277 -597.77111 -898.80826 -575.48442 -0.00757 0.00000 0.00000 0.00000 - C 6.63964 1.07439 -0.64321 -0.02067 -0.01526 0.00868 -644.65135 510.21708 226.52257 0.00189 0.00000 0.00000 0.00000 - C -0.47463 1.00753 -0.72664 0.01585 0.02594 0.02146 -290.39043 -551.58221 -394.60500 0.00726 0.00000 0.00000 0.00000 - C 2.61486 0.18659 10.56586 -0.03573 -0.00418 0.00275 621.27317 184.47799 -119.70420 0.01502 0.00000 0.00000 0.00000 - C 5.40295 0.16113 10.41619 0.05840 -0.02281 0.01143 -425.43537 -128.33190 53.35951 0.00348 0.00000 0.00000 0.00000 - C 3.32417 1.37447 10.59441 -0.02167 0.05530 -0.00343 -270.15546 -598.17764 405.98573 -0.00907 0.00000 0.00000 0.00000 - C 4.72186 1.35385 10.48063 -0.01871 0.02805 0.00593 253.01504 143.40437 191.65556 0.02822 0.00000 0.00000 0.00000 - C 5.93818 2.29862 -0.50496 -0.01626 0.00283 -0.00002 148.15192 -252.94786 -1.62033 -0.00608 0.00000 0.00000 0.00000 - C 0.24794 2.26033 -0.68072 -0.01199 -0.00157 -0.00442 717.56087 -69.93434 -555.39654 -0.00581 0.00000 0.00000 0.00000 - C 6.62396 3.54361 -0.56089 -0.00778 -0.02108 -0.01657 -314.46236 -1280.28477 -1089.30903 0.00278 0.00000 0.00000 0.00000 - C -0.48699 3.48385 -0.71253 0.01631 0.01083 0.02112 84.06794 797.44296 -496.63075 0.00161 0.00000 0.00000 0.00000 - C 2.60885 2.68063 10.66364 -0.00545 -0.04791 -0.01643 951.32871 -349.30883 958.28149 -0.02245 0.00000 0.00000 0.00000 - C 5.37918 2.59084 10.44684 0.06413 0.02145 0.01187 -311.84092 499.81390 -559.16288 -0.01924 0.00000 0.00000 0.00000 - C 3.29859 3.90539 10.62672 0.02740 -0.03616 -0.01942 -41.87013 -395.17665 -610.18113 0.01381 0.00000 0.00000 0.00000 - C 4.73321 3.84418 10.45298 -0.03014 -0.00027 0.01259 -523.86095 419.26197 -34.57023 -0.00116 0.00000 0.00000 0.00000 - C 1.70300 -0.13256 -0.49182 -0.05126 -0.06265 0.00018 -160.08294 101.59954 -41.19174 -0.00141 0.00000 0.00000 0.00000 - C 4.50445 -0.13036 -0.47507 -0.01430 -0.00914 0.02035 232.80935 682.34986 424.17040 0.00199 0.00000 0.00000 0.00000 - C 2.35632 1.05160 -0.31522 0.03251 0.05067 -0.02729 119.06551 -444.07673 543.65874 -0.00645 0.00000 0.00000 0.00000 - C 3.82627 1.10716 -0.28940 -0.04962 -0.04587 -0.01422 -259.32929 340.88830 594.51615 0.00751 0.00000 0.00000 0.00000 - C 6.85902 0.18129 10.49602 -0.00956 -0.00580 -0.02031 543.57989 -681.92320 -1610.62389 -0.01568 0.00000 0.00000 0.00000 - C 1.17304 0.14526 10.50013 0.01837 0.01694 0.01807 243.43091 771.82155 1076.69700 -0.00691 0.00000 0.00000 0.00000 - C 7.58138 1.41684 10.55203 -0.00338 -0.01817 -0.00102 590.15767 -813.26878 -778.97820 0.00595 0.00000 0.00000 0.00000 - C 0.49334 1.38130 10.57672 -0.01890 0.00576 -0.01328 457.61257 -13.95869 950.94825 0.00258 0.00000 0.00000 0.00000 - C 1.66303 2.30667 -0.56335 -0.00123 -0.03306 0.02109 -1151.34963 -1006.13797 -55.79067 -0.00312 0.00000 0.00000 0.00000 - C 4.49281 2.28826 -0.33250 0.03766 0.05354 -0.01844 275.10440 6.84605 228.26547 0.00229 0.00000 0.00000 0.00000 - C 2.38860 3.50290 -0.50141 -0.00783 0.04313 0.00503 63.48153 1260.72655 -86.31294 0.00911 0.00000 0.00000 0.00000 - C 3.79019 3.55519 -0.43462 0.01190 -0.02569 0.00828 -437.67379 396.22648 644.26927 -0.00683 0.00000 0.00000 0.00000 - C 6.86956 2.63780 10.53742 -0.03802 -0.01236 -0.02597 1022.07862 207.86646 167.09755 -0.00652 0.00000 0.00000 0.00000 - C 1.17402 2.62045 10.55197 0.02394 0.00722 0.01589 396.67819 201.52908 181.96167 0.00286 0.00000 0.00000 0.00000 - C 7.56574 3.85204 10.39338 -0.00188 0.01887 0.03363 -451.42386 52.72307 528.61606 0.00167 0.00000 0.00000 0.00000 - C 0.46987 3.84889 10.51371 -0.00883 -0.00584 -0.01242 -41.43510 694.49783 -164.53027 0.00743 0.00000 0.00000 0.00000 -32 -time= 778.000 (fs) Energy= -186.53621 (Hartree) Temperature= 467.370 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.88675 -0.15631 -0.55273 0.04351 0.00701 -0.00289 -653.03414 270.38966 -10.68803 0.00052 0.00000 0.00000 0.00000 - C 0.21962 -0.21924 -0.59040 0.03455 0.02660 -0.02094 -466.31231 -843.59217 -669.66655 -0.00352 0.00000 0.00000 0.00000 - C 6.63234 1.07886 -0.64059 -0.01105 -0.02537 0.00694 -730.11414 447.12522 262.37599 0.00311 0.00000 0.00000 0.00000 - C -0.47688 1.00309 -0.72970 0.01363 0.03003 0.02143 -224.84780 -444.35380 -305.90170 0.00165 0.00000 0.00000 0.00000 - C 2.61960 0.18826 10.56478 -0.04080 -0.01191 0.00402 473.51735 167.17480 -108.35207 0.01385 0.00000 0.00000 0.00000 - C 5.40111 0.15890 10.41719 0.06040 -0.01706 0.00927 -183.99616 -222.66030 100.60327 0.00169 0.00000 0.00000 0.00000 - C 3.32057 1.37077 10.59833 -0.01028 0.05933 -0.00313 -359.74834 -369.57073 391.77213 -0.00532 0.00000 0.00000 0.00000 - C 4.72362 1.35644 10.48280 -0.01917 0.02654 0.00518 175.66022 259.36312 216.13362 0.02574 0.00000 0.00000 0.00000 - C 5.93899 2.29621 -0.50497 -0.02104 0.00408 -0.00022 80.91723 -241.28516 -1.74744 0.00126 0.00000 0.00000 0.00000 - C 0.25462 2.25957 -0.68645 -0.02615 -0.00381 -0.00428 667.98792 -76.43203 -573.69916 -0.00388 0.00000 0.00000 0.00000 - C 6.62050 3.52994 -0.57247 -0.00521 -0.00146 -0.01442 -346.62450 -1367.44913 -1157.86323 -0.00208 0.00000 0.00000 0.00000 - C -0.48547 3.49227 -0.71663 0.01091 -0.00713 0.01897 151.49162 842.21304 -409.32068 0.00164 0.00000 0.00000 0.00000 - C 2.61814 2.67516 10.67254 -0.01514 -0.04528 -0.01885 928.79304 -547.39605 890.33936 -0.02221 0.00000 0.00000 0.00000 - C 5.37872 2.59672 10.44174 0.06633 0.01707 0.01355 -46.68415 588.50012 -510.12858 -0.02175 0.00000 0.00000 0.00000 - C 3.29931 3.89994 10.61982 0.02574 -0.02977 -0.01678 71.41002 -544.72007 -690.50368 0.01429 0.00000 0.00000 0.00000 - C 4.72672 3.84836 10.45315 -0.02351 -0.00439 0.01113 -648.47754 418.11349 17.46453 0.00255 0.00000 0.00000 0.00000 - C 1.69928 -0.13413 -0.49222 -0.04831 -0.05883 0.00027 -372.03276 -157.43318 -40.46151 0.00098 0.00000 0.00000 0.00000 - C 4.50619 -0.12392 -0.46999 -0.02182 -0.01400 0.02074 173.69420 644.52959 508.27211 0.00636 0.00000 0.00000 0.00000 - C 2.35886 1.04925 -0.31091 0.02409 0.05069 -0.02807 253.45901 -234.58061 430.79926 -0.00608 0.00000 0.00000 0.00000 - C 3.82163 1.10867 -0.28404 -0.04240 -0.04121 -0.01441 -464.50277 151.21623 535.68881 0.00743 0.00000 0.00000 0.00000 - C 6.86406 0.17423 10.47908 -0.01760 0.00125 -0.01533 504.04753 -705.92948 -1694.64099 -0.01426 0.00000 0.00000 0.00000 - C 1.17623 0.15368 10.51164 0.01891 0.00816 0.01532 319.38424 841.83735 1151.36765 -0.00469 0.00000 0.00000 0.00000 - C 7.58714 1.40795 10.54420 -0.00635 -0.01019 0.00013 576.15679 -888.43181 -783.22001 0.00257 0.00000 0.00000 0.00000 - C 0.49713 1.38140 10.58568 -0.01904 0.01051 -0.01466 379.47311 9.85580 896.01004 0.00656 0.00000 0.00000 0.00000 - C 1.65146 2.29524 -0.56303 0.01993 -0.01469 0.02213 -1156.43951 -1142.83361 31.39130 -0.00427 0.00000 0.00000 0.00000 - C 4.49712 2.29054 -0.33098 0.02801 0.05155 -0.01712 430.81760 228.19664 151.97802 -0.00147 0.00000 0.00000 0.00000 - C 2.38891 3.51729 -0.50206 -0.01649 0.02003 0.00531 31.10305 1439.01721 -65.53681 0.00599 0.00000 0.00000 0.00000 - C 3.78631 3.55809 -0.42784 0.01790 -0.02345 0.00672 -388.46375 289.99763 678.45887 -0.00763 0.00000 0.00000 0.00000 - C 6.87820 2.63936 10.53801 -0.04552 -0.02008 -0.02660 864.86341 156.74703 59.67922 -0.00962 0.00000 0.00000 0.00000 - C 1.17898 2.62276 10.55445 0.02123 0.00956 0.01709 495.65261 231.35095 247.64811 -0.00114 0.00000 0.00000 0.00000 - C 7.56115 3.85335 10.40006 0.00911 0.01562 0.02935 -459.20218 130.72546 667.64350 0.00951 0.00000 0.00000 0.00000 - C 0.46909 3.85560 10.51155 -0.00425 -0.00930 -0.00987 -77.94892 670.31478 -215.89533 0.00222 0.00000 0.00000 0.00000 -32 -time= 779.000 (fs) Energy= -186.53749 (Hartree) Temperature= 479.132 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.88202 -0.15331 -0.55295 0.04866 -0.00005 -0.00352 -473.14678 299.34796 -22.64270 -0.00176 0.00000 0.00000 0.00000 - C 0.21638 -0.22658 -0.59797 0.03608 0.03919 -0.01866 -323.46900 -733.61365 -756.25356 0.00084 0.00000 0.00000 0.00000 - C 6.62459 1.08228 -0.63768 -0.00038 -0.03427 0.00514 -775.82897 342.20457 291.08565 0.00384 0.00000 0.00000 0.00000 - C -0.47857 0.99989 -0.73188 0.01040 0.03294 0.02104 -168.51453 -320.18797 -217.29487 -0.00413 0.00000 0.00000 0.00000 - C 2.62265 0.18944 10.56386 -0.04270 -0.01888 0.00536 304.79740 117.93455 -91.71567 0.01179 0.00000 0.00000 0.00000 - C 5.40177 0.15597 10.41858 0.05795 -0.00948 0.00706 65.72252 -293.19193 138.93280 -0.00047 0.00000 0.00000 0.00000 - C 3.31655 1.36953 10.60212 0.00056 0.05933 -0.00291 -402.24717 -124.26747 378.83708 -0.00104 0.00000 0.00000 0.00000 - C 4.72459 1.36013 10.48517 -0.01699 0.02361 0.00419 96.37155 369.08872 237.56609 0.02202 0.00000 0.00000 0.00000 - C 5.93893 2.29396 -0.50500 -0.02499 0.00501 -0.00045 -6.09364 -224.44953 -2.64744 0.00893 0.00000 0.00000 0.00000 - C 0.26022 2.25864 -0.69237 -0.03917 -0.00558 -0.00384 559.87382 -92.21658 -591.37686 -0.00192 0.00000 0.00000 0.00000 - C 6.61682 3.51620 -0.58464 -0.00099 0.01788 -0.01211 -368.18469 -1373.50801 -1217.49135 -0.00678 0.00000 0.00000 0.00000 - C -0.48351 3.50040 -0.71994 0.00436 -0.02481 0.01640 196.58655 812.72570 -330.87134 0.00156 0.00000 0.00000 0.00000 - C 2.62680 2.66781 10.68066 -0.02366 -0.03990 -0.02093 866.17792 -734.62689 812.40375 -0.02092 0.00000 0.00000 0.00000 - C 5.38099 2.60331 10.43719 0.06487 0.01178 0.01499 227.55198 659.04530 -454.12138 -0.02328 0.00000 0.00000 0.00000 - C 3.30108 3.89326 10.61222 0.02137 -0.02229 -0.01383 177.80694 -667.83093 -759.86268 0.01410 0.00000 0.00000 0.00000 - C 4.71926 3.85236 10.45379 -0.01394 -0.00811 0.00934 -745.70739 399.93249 63.47054 0.00642 0.00000 0.00000 0.00000 - C 1.69356 -0.13814 -0.49261 -0.04256 -0.04960 0.00076 -571.80140 -400.66332 -39.36188 0.00271 0.00000 0.00000 0.00000 - C 4.50702 -0.11805 -0.46405 -0.02741 -0.01872 0.02077 83.44950 586.64160 594.01544 0.01055 0.00000 0.00000 0.00000 - C 2.36239 1.04900 -0.30776 0.01303 0.04588 -0.02885 353.05920 -25.02094 314.74486 -0.00605 0.00000 0.00000 0.00000 - C 3.81523 1.10848 -0.27928 -0.03211 -0.03272 -0.01458 -639.80424 -19.16917 476.13119 0.00689 0.00000 0.00000 0.00000 - C 6.86837 0.16722 10.46150 -0.02419 0.00845 -0.01004 431.25673 -700.77096 -1758.02373 -0.01198 0.00000 0.00000 0.00000 - C 1.18021 0.16244 10.52379 0.01777 -0.00116 0.01220 397.56591 875.57062 1214.69994 -0.00186 0.00000 0.00000 0.00000 - C 7.59264 1.39865 10.53637 -0.00958 -0.00173 0.00100 549.87791 -930.56259 -782.68604 -0.00100 0.00000 0.00000 0.00000 - C 0.50014 1.38193 10.59404 -0.01841 0.01524 -0.01565 300.73321 53.30495 835.41705 0.01004 0.00000 0.00000 0.00000 - C 1.64072 2.28321 -0.56180 0.03926 0.00247 0.02256 -1074.06096 -1203.60158 122.87150 -0.00456 0.00000 0.00000 0.00000 - C 4.50259 2.29495 -0.33017 0.01575 0.04513 -0.01538 546.62182 441.31672 81.19658 -0.00552 0.00000 0.00000 0.00000 - C 2.38854 3.53251 -0.50250 -0.02276 -0.00289 0.00577 -37.10699 1521.80898 -43.56367 0.00349 0.00000 0.00000 0.00000 - C 3.78316 3.56002 -0.42078 0.02289 -0.01985 0.00500 -314.48139 193.04465 706.24370 -0.00810 0.00000 0.00000 0.00000 - C 6.88497 2.64010 10.53751 -0.05011 -0.02630 -0.02678 676.66048 73.72042 -50.30449 -0.01240 0.00000 0.00000 0.00000 - C 1.18481 2.62547 10.55763 0.01679 0.01089 0.01782 583.41922 270.85194 318.30165 -0.00500 0.00000 0.00000 0.00000 - C 7.55694 3.85530 10.40795 0.01935 0.01042 0.02470 -421.53329 195.27471 788.99089 0.01668 0.00000 0.00000 0.00000 - C 0.46814 3.86191 10.50899 0.00089 -0.01180 -0.00681 -95.55222 631.86764 -256.69104 -0.00311 0.00000 0.00000 0.00000 -32 -time= 780.000 (fs) Energy= -186.53765 (Hartree) Temperature= 483.878 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.87930 -0.15032 -0.55332 0.04996 -0.00683 -0.00394 -271.94704 299.10964 -37.15659 -0.00391 0.00000 0.00000 0.00000 - C 0.21464 -0.23230 -0.60630 0.03603 0.04984 -0.01610 -174.28824 -571.58452 -833.38282 0.00500 0.00000 0.00000 0.00000 - C 6.61681 1.08429 -0.63455 0.01028 -0.04108 0.00334 -777.42291 200.49030 312.38167 0.00419 0.00000 0.00000 0.00000 - C -0.47982 0.99805 -0.73318 0.00667 0.03450 0.02022 -125.51622 -183.99937 -130.28711 -0.00950 0.00000 0.00000 0.00000 - C 2.62393 0.18984 10.56316 -0.04112 -0.02400 0.00664 128.26139 39.88065 -69.53799 0.00891 0.00000 0.00000 0.00000 - C 5.40482 0.15265 10.42026 0.05151 -0.00085 0.00482 305.31217 -332.39961 168.16121 -0.00288 0.00000 0.00000 0.00000 - C 3.31255 1.37074 10.60578 0.01008 0.05464 -0.00282 -399.94981 121.01837 366.84880 0.00342 0.00000 0.00000 0.00000 - C 4.72485 1.36480 10.48772 -0.01247 0.01967 0.00302 26.14296 466.69513 254.90322 0.01742 0.00000 0.00000 0.00000 - C 5.93784 2.29192 -0.50504 -0.02759 0.00551 -0.00078 -109.41248 -203.74646 -4.47071 0.01631 0.00000 0.00000 0.00000 - C 0.26420 2.25749 -0.69844 -0.04964 -0.00673 -0.00305 397.91699 -115.29367 -607.24245 -0.00016 0.00000 0.00000 0.00000 - C 6.61309 3.50321 -0.59732 0.00426 0.03577 -0.00965 -372.27329 -1299.58525 -1267.51369 -0.01098 0.00000 0.00000 0.00000 - C -0.48136 3.50750 -0.72257 -0.00261 -0.04068 0.01352 214.59663 710.13250 -263.04514 0.00140 0.00000 0.00000 0.00000 - C 2.63449 2.65882 10.68792 -0.03070 -0.03165 -0.02264 768.35813 -899.60558 725.90191 -0.01860 0.00000 0.00000 0.00000 - C 5.38595 2.61039 10.43327 0.06007 0.00584 0.01627 495.75942 707.72072 -392.09641 -0.02381 0.00000 0.00000 0.00000 - C 3.30375 3.88566 10.60405 0.01457 -0.01441 -0.01060 266.14293 -760.01452 -817.02341 0.01333 0.00000 0.00000 0.00000 - C 4.71123 3.85602 10.45481 -0.00169 -0.01122 0.00728 -803.36425 366.38573 102.11011 0.01030 0.00000 0.00000 0.00000 - C 1.68608 -0.14420 -0.49298 -0.03479 -0.03610 0.00146 -747.78908 -605.73935 -36.19469 0.00389 0.00000 0.00000 0.00000 - C 4.50673 -0.11296 -0.45725 -0.03035 -0.02303 0.02033 -29.89179 509.24534 679.91292 0.01420 0.00000 0.00000 0.00000 - C 2.36646 1.05065 -0.30581 0.00039 0.03740 -0.02948 406.94611 164.66156 195.49107 -0.00614 0.00000 0.00000 0.00000 - C 3.80750 1.10694 -0.27512 -0.01972 -0.02194 -0.01472 -772.56412 -154.47605 415.88965 0.00607 0.00000 0.00000 0.00000 - C 6.87169 0.16056 10.44350 -0.02891 0.01524 -0.00447 331.22241 -665.85036 -1799.48421 -0.00907 0.00000 0.00000 0.00000 - C 1.18492 0.17115 10.53644 0.01494 -0.01033 0.00874 471.02211 870.77941 1265.16905 0.00148 0.00000 0.00000 0.00000 - C 7.59774 1.38927 10.52858 -0.01290 0.00670 0.00161 510.27479 -937.73879 -778.53694 -0.00442 0.00000 0.00000 0.00000 - C 0.50239 1.38310 10.60174 -0.01703 0.01943 -0.01628 224.59926 116.29963 770.76156 0.01277 0.00000 0.00000 0.00000 - C 1.63161 2.27127 -0.55964 0.05486 0.01777 0.02227 -911.73533 -1193.39053 216.17593 -0.00427 0.00000 0.00000 0.00000 - C 4.50871 2.30123 -0.32999 0.00198 0.03555 -0.01333 611.75719 627.89164 17.63592 -0.00943 0.00000 0.00000 0.00000 - C 2.38722 3.54760 -0.50270 -0.02587 -0.02476 0.00645 -131.19840 1509.85463 -19.66005 0.00167 0.00000 0.00000 0.00000 - C 3.78096 3.56113 -0.41351 0.02619 -0.01521 0.00321 -219.85877 110.97936 726.93606 -0.00833 0.00000 0.00000 0.00000 - C 6.88966 2.63975 10.53590 -0.05165 -0.03033 -0.02654 469.45614 -35.02057 -160.98176 -0.01471 0.00000 0.00000 0.00000 - C 1.19134 2.62863 10.56155 0.01088 0.01116 0.01806 652.81886 315.88160 391.99411 -0.00853 0.00000 0.00000 0.00000 - C 7.55352 3.85769 10.41686 0.02811 0.00357 0.01988 -341.51471 238.35259 891.14346 0.02263 0.00000 0.00000 0.00000 - C 0.46722 3.86774 10.50614 0.00627 -0.01343 -0.00326 -91.86106 583.06583 -284.80266 -0.00824 0.00000 0.00000 0.00000 -32 -time= 781.000 (fs) Energy= -186.53683 (Hartree) Temperature= 481.475 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.87865 -0.14761 -0.55386 0.04731 -0.01315 -0.00408 -65.38167 270.88208 -53.36115 -0.00580 0.00000 0.00000 0.00000 - C 0.21439 -0.23595 -0.61530 0.03379 0.05723 -0.01345 -25.30729 -365.51211 -899.87233 0.00847 0.00000 0.00000 0.00000 - C 6.60946 1.08459 -0.63129 0.02000 -0.04500 0.00167 -734.90993 30.63010 326.25597 0.00430 0.00000 0.00000 0.00000 - C -0.48080 0.99763 -0.73364 0.00293 0.03467 0.01901 -97.93786 -41.37715 -46.63239 -0.01387 0.00000 0.00000 0.00000 - C 2.62351 0.18925 10.56274 -0.03616 -0.02662 0.00787 -41.76775 -59.35475 -42.00581 0.00538 0.00000 0.00000 0.00000 - C 5.41000 0.14929 10.42215 0.04170 0.00790 0.00263 518.26622 -335.91832 188.15869 -0.00534 0.00000 0.00000 0.00000 - C 3.30897 1.37421 10.60934 0.01795 0.04510 -0.00295 -358.27391 346.94460 355.25245 0.00766 0.00000 0.00000 0.00000 - C 4.72459 1.37028 10.49039 -0.00614 0.01516 0.00169 -25.40388 548.02510 267.44546 0.01234 0.00000 0.00000 0.00000 - C 5.93560 2.29011 -0.50512 -0.02825 0.00556 -0.00129 -223.50307 -180.95832 -7.63354 0.02274 0.00000 0.00000 0.00000 - C 0.26613 2.25606 -0.70464 -0.05614 -0.00717 -0.00174 192.67088 -143.10598 -619.78507 0.00119 0.00000 0.00000 0.00000 - C 6.60955 3.49169 -0.61039 0.00979 0.05099 -0.00701 -354.64692 -1151.70701 -1307.34616 -0.01438 0.00000 0.00000 0.00000 - C -0.47932 3.51292 -0.72464 -0.00897 -0.05316 0.01052 203.80370 541.92891 -207.08244 0.00110 0.00000 0.00000 0.00000 - C 2.64090 2.64851 10.69425 -0.03615 -0.02059 -0.02394 641.41561 -1030.48588 632.38122 -0.01534 0.00000 0.00000 0.00000 - C 5.39339 2.61771 10.43003 0.05226 -0.00039 0.01724 744.13413 731.87982 -324.77665 -0.02334 0.00000 0.00000 0.00000 - C 3.30701 3.87747 10.59544 0.00586 -0.00677 -0.00709 326.37951 -819.59074 -860.76249 0.01208 0.00000 0.00000 0.00000 - C 4.70313 3.85922 10.45613 0.01262 -0.01339 0.00507 -810.36742 319.99527 132.26069 0.01393 0.00000 0.00000 0.00000 - C 1.67717 -0.15175 -0.49328 -0.02587 -0.01992 0.00219 -891.62974 -755.00279 -30.07856 0.00479 0.00000 0.00000 0.00000 - C 4.50517 -0.10882 -0.44961 -0.03023 -0.02667 0.01940 -155.36296 414.02342 764.04840 0.01692 0.00000 0.00000 0.00000 - C 2.37054 1.05384 -0.30507 -0.01261 0.02666 -0.02975 408.54820 319.30549 73.68780 -0.00603 0.00000 0.00000 0.00000 - C 3.79896 1.10448 -0.27157 -0.00633 -0.01034 -0.01476 -854.11517 -245.18644 355.10339 0.00509 0.00000 0.00000 0.00000 - C 6.87380 0.15453 10.42532 -0.03128 0.02100 0.00123 211.69429 -602.85380 -1817.90629 -0.00580 0.00000 0.00000 0.00000 - C 1.19025 0.17943 10.54945 0.01044 -0.01854 0.00505 532.79142 828.07683 1301.37443 0.00517 0.00000 0.00000 0.00000 - C 7.60231 1.38017 10.52087 -0.01618 0.01469 0.00195 456.95134 -910.04634 -771.82632 -0.00744 0.00000 0.00000 0.00000 - C 0.50393 1.38506 10.60878 -0.01498 0.02262 -0.01666 154.18435 196.63024 703.50840 0.01451 0.00000 0.00000 0.00000 - C 1.62476 2.26007 -0.55656 0.06518 0.03108 0.02111 -684.90458 -1119.90832 308.33906 -0.00380 0.00000 0.00000 0.00000 - C 4.51490 2.30898 -0.33036 -0.01211 0.02417 -0.01106 619.94185 774.86878 -37.39768 -0.01277 0.00000 0.00000 0.00000 - C 2.38484 3.56168 -0.50263 -0.02574 -0.04496 0.00732 -238.17517 1407.48538 7.08827 0.00041 0.00000 0.00000 0.00000 - C 3.77985 3.56161 -0.40611 0.02729 -0.00995 0.00141 -111.59010 48.07708 740.28013 -0.00833 0.00000 0.00000 0.00000 - C 6.89222 2.63815 10.53319 -0.05002 -0.03175 -0.02589 255.90875 -160.40621 -270.65827 -0.01636 0.00000 0.00000 0.00000 - C 1.19832 2.63225 10.56622 0.00383 0.01034 0.01781 697.79914 362.01889 466.72814 -0.01153 0.00000 0.00000 0.00000 - C 7.55127 3.86022 10.42659 0.03473 -0.00435 0.01499 -225.28742 253.12057 973.40653 0.02691 0.00000 0.00000 0.00000 - C 0.46656 3.87302 10.50316 0.01152 -0.01430 0.00068 -65.92455 527.52161 -298.19389 -0.01283 0.00000 0.00000 0.00000 -32 -time= 782.000 (fs) Energy= -186.53534 (Hartree) Temperature= 473.517 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.87995 -0.14545 -0.55456 0.04112 -0.01894 -0.00390 130.21961 216.48360 -70.11298 -0.00728 0.00000 0.00000 0.00000 - C 0.21553 -0.23724 -0.62485 0.02893 0.06028 -0.01083 114.39679 -128.90761 -955.38713 0.01084 0.00000 0.00000 0.00000 - C 6.60294 1.08304 -0.62796 0.02800 -0.04544 0.00023 -652.22829 -155.44551 333.26780 0.00432 0.00000 0.00000 0.00000 - C -0.48166 0.99865 -0.73332 -0.00051 0.03340 0.01741 -85.83198 101.93384 32.06350 -0.01677 0.00000 0.00000 0.00000 - C 2.62160 0.18755 10.56265 -0.02823 -0.02656 0.00901 -191.29609 -169.42793 -9.34841 0.00151 0.00000 0.00000 0.00000 - C 5.41691 0.14626 10.42414 0.02927 0.01599 0.00054 690.65798 -303.27454 199.15820 -0.00760 0.00000 0.00000 0.00000 - C 3.30613 1.37954 10.61277 0.02408 0.03108 -0.00328 -284.05430 533.38805 343.15976 0.01133 0.00000 0.00000 0.00000 - C 4.72408 1.37638 10.49314 0.00123 0.01054 0.00028 -50.80970 610.69977 274.54290 0.00710 0.00000 0.00000 0.00000 - C 5.93220 2.28853 -0.50525 -0.02656 0.00522 -0.00204 -340.30635 -157.99238 -12.87439 0.02763 0.00000 0.00000 0.00000 - C 0.26573 2.25433 -0.71090 -0.05764 -0.00681 0.00017 -39.44326 -172.76510 -626.87470 0.00205 0.00000 0.00000 0.00000 - C 6.60640 3.48228 -0.62375 0.01474 0.06248 -0.00410 -314.19533 -940.89391 -1336.20399 -0.01685 0.00000 0.00000 0.00000 - C -0.47766 3.51614 -0.72627 -0.01380 -0.06080 0.00758 166.69142 322.12268 -163.49703 0.00062 0.00000 0.00000 0.00000 - C 2.64582 2.63736 10.69958 -0.03998 -0.00709 -0.02487 491.95969 -1115.63680 533.51160 -0.01121 0.00000 0.00000 0.00000 - C 5.40299 2.62501 10.42749 0.04178 -0.00662 0.01792 960.17927 730.26787 -253.39658 -0.02184 0.00000 0.00000 0.00000 - C 3.31052 3.86899 10.58654 -0.00384 0.00011 -0.00345 350.59832 -847.60850 -889.96341 0.01037 0.00000 0.00000 0.00000 - C 4.69554 3.86187 10.45766 0.02799 -0.01456 0.00280 -758.20870 264.60026 153.31741 0.01699 0.00000 0.00000 0.00000 - C 1.66718 -0.16012 -0.49349 -0.01643 -0.00285 0.00279 -998.58334 -837.39676 -20.92121 0.00568 0.00000 0.00000 0.00000 - C 4.50237 -0.10578 -0.44117 -0.02706 -0.02933 0.01790 -280.35125 303.75139 844.35631 0.01849 0.00000 0.00000 0.00000 - C 2.37411 1.05814 -0.30556 -0.02466 0.01491 -0.02949 356.41384 429.52961 -49.21737 -0.00543 0.00000 0.00000 0.00000 - C 3.79016 1.10161 -0.26863 0.00691 0.00064 -0.01465 -880.29583 -287.97014 294.19416 0.00395 0.00000 0.00000 0.00000 - C 6.87463 0.14937 10.40720 -0.03089 0.02509 0.00691 82.37503 -516.06126 -1812.72364 -0.00241 0.00000 0.00000 0.00000 - C 1.19601 0.18694 10.56268 0.00447 -0.02516 0.00128 575.95233 751.42225 1322.38247 0.00899 0.00000 0.00000 0.00000 - C 7.60621 1.37168 10.51323 -0.01923 0.02191 0.00206 390.05711 -849.31241 -763.65117 -0.00989 0.00000 0.00000 0.00000 - C 0.50485 1.38796 10.61513 -0.01240 0.02435 -0.01675 92.25246 290.12985 634.74317 0.01512 0.00000 0.00000 0.00000 - C 1.62060 2.25016 -0.55260 0.06919 0.04253 0.01896 -415.41393 -991.41318 395.71933 -0.00352 0.00000 0.00000 0.00000 - C 4.52060 2.31773 -0.33119 -0.02536 0.01209 -0.00872 569.88102 874.76496 -83.02643 -0.01511 0.00000 0.00000 0.00000 - C 2.38140 3.57389 -0.50225 -0.02265 -0.06290 0.00841 -344.58408 1221.59822 37.46325 -0.00053 0.00000 0.00000 0.00000 - C 3.77986 3.56168 -0.39864 0.02585 -0.00443 -0.00032 1.22555 6.90620 746.23294 -0.00809 0.00000 0.00000 0.00000 - C 6.89272 2.63523 10.52942 -0.04525 -0.03051 -0.02472 49.10216 -291.71276 -377.58308 -0.01720 0.00000 0.00000 0.00000 - C 1.20545 2.63630 10.57163 -0.00391 0.00851 0.01715 713.63804 404.73375 540.47113 -0.01386 0.00000 0.00000 0.00000 - C 7.55045 3.86257 10.43695 0.03866 -0.01243 0.01001 -81.69694 235.11839 1035.47443 0.02922 0.00000 0.00000 0.00000 - C 0.46637 3.87770 10.50020 0.01628 -0.01461 0.00489 -18.30125 468.36812 -295.27684 -0.01662 0.00000 0.00000 0.00000 -32 -time= 783.000 (fs) Energy= -186.53355 (Hartree) Temperature= 462.450 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.88295 -0.14407 -0.55542 0.03214 -0.02410 -0.00339 300.21606 138.16605 -86.13081 -0.00818 0.00000 0.00000 0.00000 - C 0.21787 -0.23604 -0.63485 0.02124 0.05847 -0.00833 234.01405 120.28953 -1000.07210 0.01192 0.00000 0.00000 0.00000 - C 6.59758 1.07961 -0.62462 0.03376 -0.04212 -0.00099 -536.47237 -343.34693 334.31324 0.00438 0.00000 0.00000 0.00000 - C -0.48254 1.00105 -0.73228 -0.00341 0.03065 0.01544 -87.94658 240.01074 104.14036 -0.01797 0.00000 0.00000 0.00000 - C 2.61852 0.18476 10.56293 -0.01800 -0.02412 0.01001 -308.00786 -279.24655 28.02747 -0.00234 0.00000 0.00000 0.00000 - C 5.42503 0.14389 10.42615 0.01518 0.02285 -0.00138 811.67724 -237.17038 201.49948 -0.00937 0.00000 0.00000 0.00000 - C 3.30428 1.38616 10.61606 0.02862 0.01373 -0.00381 -184.52709 661.89019 329.68645 0.01418 0.00000 0.00000 0.00000 - C 4.72363 1.38293 10.49590 0.00888 0.00611 -0.00112 -45.72638 654.27798 275.79402 0.00194 0.00000 0.00000 0.00000 - C 5.92770 2.28717 -0.50546 -0.02241 0.00469 -0.00310 -450.13047 -136.43929 -21.18448 0.03057 0.00000 0.00000 0.00000 - C 0.26296 2.25232 -0.71717 -0.05391 -0.00564 0.00268 -277.77895 -200.91530 -626.08345 0.00245 0.00000 0.00000 0.00000 - C 6.60387 3.47546 -0.63728 0.01836 0.06943 -0.00087 -253.27443 -682.57394 -1353.03135 -0.01837 0.00000 0.00000 0.00000 - C -0.47656 3.51685 -0.72759 -0.01652 -0.06281 0.00475 109.60672 70.70968 -132.05417 -0.00008 0.00000 0.00000 0.00000 - C 2.64909 2.62591 10.70389 -0.04226 0.00807 -0.02539 326.65326 -1144.95758 430.80552 -0.00636 0.00000 0.00000 0.00000 - C 5.41432 2.63204 10.42570 0.02914 -0.01252 0.01824 1132.92294 702.89701 -179.21602 -0.01935 0.00000 0.00000 0.00000 - C 3.31386 3.86052 10.57750 -0.01341 0.00600 0.00022 334.71669 -847.17776 -904.11255 0.00826 0.00000 0.00000 0.00000 - C 4.68912 3.86391 10.45931 0.04304 -0.01475 0.00068 -642.49926 204.39125 165.00650 0.01918 0.00000 0.00000 0.00000 - C 1.65651 -0.16861 -0.49358 -0.00681 0.01351 0.00308 -1066.53218 -849.19913 -9.27429 0.00677 0.00000 0.00000 0.00000 - C 4.49845 -0.10396 -0.43198 -0.02129 -0.03072 0.01588 -392.24016 182.47640 918.45906 0.01884 0.00000 0.00000 0.00000 - C 2.37665 1.06305 -0.30727 -0.03458 0.00314 -0.02856 254.43034 491.15172 -171.02033 -0.00414 0.00000 0.00000 0.00000 - C 3.78164 1.09875 -0.26629 0.01891 0.01011 -0.01440 -851.72403 -285.33443 233.74681 0.00258 0.00000 0.00000 0.00000 - C 6.87417 0.14525 10.38936 -0.02752 0.02703 0.01243 -45.35168 -412.32196 -1784.03520 0.00080 0.00000 0.00000 0.00000 - C 1.20195 0.19341 10.57595 -0.00278 -0.02973 -0.00242 594.40000 647.39253 1327.77511 0.01270 0.00000 0.00000 0.00000 - C 7.60931 1.36409 10.50568 -0.02187 0.02807 0.00198 310.55133 -758.73487 -755.00870 -0.01169 0.00000 0.00000 0.00000 - C 0.50526 1.39187 10.62078 -0.00950 0.02440 -0.01661 40.96219 390.81204 565.57794 0.01454 0.00000 0.00000 0.00000 - C 1.61931 2.24201 -0.54786 0.06670 0.05232 0.01581 -129.35708 -815.56552 474.21939 -0.00361 0.00000 0.00000 0.00000 - C 4.52525 2.32698 -0.33238 -0.03674 0.00003 -0.00643 465.00037 924.74263 -118.98931 -0.01617 0.00000 0.00000 0.00000 - C 2.37701 3.58351 -0.50153 -0.01738 -0.07795 0.00968 -438.24265 961.51704 72.33517 -0.00146 0.00000 0.00000 0.00000 - C 3.78094 3.56157 -0.39119 0.02177 0.00102 -0.00196 108.07862 -11.44030 745.01494 -0.00751 0.00000 0.00000 0.00000 - C 6.89133 2.63105 10.52462 -0.03745 -0.02682 -0.02306 -138.01579 -417.86793 -479.66829 -0.01706 0.00000 0.00000 0.00000 - C 1.21243 2.64070 10.57774 -0.01194 0.00586 0.01606 697.47448 439.91071 611.49125 -0.01541 0.00000 0.00000 0.00000 - C 7.55123 3.86441 10.44772 0.03969 -0.01967 0.00490 78.11993 183.71521 1076.95023 0.02940 0.00000 0.00000 0.00000 - C 0.46686 3.88178 10.49746 0.02021 -0.01452 0.00923 49.00273 407.94115 -274.96190 -0.01943 0.00000 0.00000 0.00000 -32 -time= 784.000 (fs) Energy= -186.53179 (Hartree) Temperature= 450.576 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.88728 -0.14368 -0.55642 0.02144 -0.02846 -0.00259 433.12859 38.52806 -100.03814 -0.00839 0.00000 0.00000 0.00000 - C 0.22109 -0.23242 -0.64520 0.01107 0.05204 -0.00594 321.83633 362.04063 -1034.40490 0.01175 0.00000 0.00000 0.00000 - C 6.59361 1.07443 -0.62131 0.03699 -0.03525 -0.00190 -396.85667 -517.48173 330.33101 0.00454 0.00000 0.00000 0.00000 - C -0.48356 1.00472 -0.73060 -0.00564 0.02641 0.01318 -102.04128 366.72187 168.07797 -0.01743 0.00000 0.00000 0.00000 - C 2.61469 0.18097 10.56362 -0.00641 -0.01996 0.01081 -382.41190 -378.98677 69.52035 -0.00577 0.00000 0.00000 0.00000 - C 5.43377 0.14246 10.42811 0.00037 0.02810 -0.00308 874.45365 -142.68032 195.90327 -0.01040 0.00000 0.00000 0.00000 - C 3.30362 1.39335 10.61921 0.03175 -0.00523 -0.00446 -66.19189 718.64633 314.02403 0.01599 0.00000 0.00000 0.00000 - C 4.72354 1.38972 10.49861 0.01612 0.00196 -0.00248 -9.00532 679.53954 271.25194 -0.00293 0.00000 0.00000 0.00000 - C 5.92227 2.28600 -0.50580 -0.01601 0.00423 -0.00447 -542.76027 -117.04086 -33.91617 0.03134 0.00000 0.00000 0.00000 - C 0.25795 2.25008 -0.72331 -0.04547 -0.00363 0.00577 -500.64460 -224.24483 -614.91562 0.00249 0.00000 0.00000 0.00000 - C 6.60210 3.47150 -0.65085 0.02019 0.07138 0.00268 -177.36479 -395.51359 -1356.53056 -0.01904 0.00000 0.00000 0.00000 - C -0.47615 3.51496 -0.72872 -0.01699 -0.05910 0.00202 41.32910 -188.99765 -112.33038 -0.00098 0.00000 0.00000 0.00000 - C 2.65061 2.61479 10.70715 -0.04294 0.02374 -0.02559 151.95576 -1111.57829 325.91523 -0.00100 0.00000 0.00000 0.00000 - C 5.42686 2.63855 10.42466 0.01474 -0.01780 0.01818 1253.42087 651.12531 -103.71447 -0.01592 0.00000 0.00000 0.00000 - C 3.31666 3.85229 10.56847 -0.02152 0.01088 0.00376 279.28347 -822.37486 -903.09591 0.00579 0.00000 0.00000 0.00000 - C 4.68447 3.86535 10.46099 0.05613 -0.01407 -0.00121 -464.53077 143.38733 167.90704 0.02018 0.00000 0.00000 0.00000 - C 1.64557 -0.17654 -0.49354 0.00297 0.02772 0.00306 -1094.65471 -793.33279 3.53492 0.00812 0.00000 0.00000 0.00000 - C 4.49364 -0.10340 -0.42214 -0.01355 -0.03060 0.01339 -480.23930 55.46937 984.19879 0.01807 0.00000 0.00000 0.00000 - C 2.37776 1.06809 -0.31016 -0.04130 -0.00791 -0.02697 111.45686 504.12678 -288.98895 -0.00217 0.00000 0.00000 0.00000 - C 3.77391 1.09632 -0.26454 0.02871 0.01746 -0.01397 -773.52866 -243.53884 174.30168 0.00085 0.00000 0.00000 0.00000 - C 6.87258 0.14225 10.37203 -0.02117 0.02654 0.01773 -159.09603 -300.58183 -1732.52876 0.00362 0.00000 0.00000 0.00000 - C 1.20778 0.19866 10.58913 -0.01080 -0.03200 -0.00596 582.92924 524.48286 1317.87848 0.01606 0.00000 0.00000 0.00000 - C 7.61151 1.35766 10.49821 -0.02382 0.03295 0.00175 220.12820 -642.68882 -746.70923 -0.01280 0.00000 0.00000 0.00000 - C 0.50528 1.39679 10.62575 -0.00651 0.02265 -0.01626 1.72277 491.70849 497.00983 0.01281 0.00000 0.00000 0.00000 - C 1.62077 2.23601 -0.54246 0.05847 0.06047 0.01173 146.44663 -599.26099 539.67511 -0.00408 0.00000 0.00000 0.00000 - C 4.52838 2.33622 -0.33384 -0.04537 -0.01154 -0.00428 313.12090 924.86072 -145.46215 -0.01585 0.00000 0.00000 0.00000 - C 2.37191 3.58990 -0.50040 -0.01097 -0.08917 0.01108 -510.06824 639.23435 112.44973 -0.00272 0.00000 0.00000 0.00000 - C 3.78292 3.56149 -0.38382 0.01535 0.00602 -0.00344 198.08631 -7.24045 737.00080 -0.00648 0.00000 0.00000 0.00000 - C 6.88841 2.62576 10.51887 -0.02683 -0.02122 -0.02087 -292.83013 -528.76065 -574.90328 -0.01587 0.00000 0.00000 0.00000 - C 1.21891 2.64534 10.58452 -0.01988 0.00261 0.01457 648.12845 464.13114 677.97056 -0.01605 0.00000 0.00000 0.00000 - C 7.55365 3.86543 10.45869 0.03776 -0.02513 -0.00039 242.22371 102.37991 1097.29273 0.02749 0.00000 0.00000 0.00000 - C 0.46819 3.88526 10.49509 0.02306 -0.01408 0.01355 132.57373 347.92059 -236.70494 -0.02118 0.00000 0.00000 0.00000 -32 -time= 785.000 (fs) Energy= -186.53027 (Hartree) Temperature= 439.634 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.89250 -0.14447 -0.55753 0.01008 -0.03180 -0.00157 521.79687 -79.15134 -110.68410 -0.00791 0.00000 0.00000 0.00000 - C 0.22477 -0.22665 -0.65579 -0.00065 0.04191 -0.00364 367.62991 577.22289 -1058.88165 0.01055 0.00000 0.00000 0.00000 - C 6.59117 1.06780 -0.61809 0.03769 -0.02543 -0.00257 -243.89831 -663.23225 322.53453 0.00478 0.00000 0.00000 0.00000 - C -0.48481 1.00948 -0.72837 -0.00723 0.02084 0.01071 -125.35240 475.89630 222.64232 -0.01531 0.00000 0.00000 0.00000 - C 2.61061 0.17636 10.56477 0.00553 -0.01474 0.01136 -408.91673 -461.51994 114.28942 -0.00842 0.00000 0.00000 0.00000 - C 5.44253 0.14219 10.42994 -0.01402 0.03154 -0.00454 875.99785 -26.51035 183.26621 -0.01054 0.00000 0.00000 0.00000 - C 3.30427 1.40032 10.62216 0.03345 -0.02369 -0.00512 65.06700 697.02936 295.67323 0.01660 0.00000 0.00000 0.00000 - C 4.72411 1.39660 10.50122 0.02226 -0.00179 -0.00370 57.66112 687.65665 261.07327 -0.00728 0.00000 0.00000 0.00000 - C 5.91618 2.28500 -0.50632 -0.00807 0.00402 -0.00612 -608.96197 -99.54073 -52.31605 0.02996 0.00000 0.00000 0.00000 - C 0.25106 2.24769 -0.72922 -0.03351 -0.00076 0.00927 -688.62433 -239.23493 -590.97331 0.00227 0.00000 0.00000 0.00000 - C 6.60116 3.47050 -0.66430 0.02001 0.06837 0.00654 -93.86841 -100.37701 -1345.36390 -0.01895 0.00000 0.00000 0.00000 - C -0.47643 3.51063 -0.72976 -0.01556 -0.05031 -0.00058 -28.91862 -433.36805 -103.90474 -0.00201 0.00000 0.00000 0.00000 - C 2.65035 2.60466 10.70935 -0.04190 0.03836 -0.02547 -25.55920 -1013.43434 220.19913 0.00456 0.00000 0.00000 0.00000 - C 5.44000 2.64432 10.42438 -0.00078 -0.02217 0.01772 1314.37883 577.52252 -28.44939 -0.01167 0.00000 0.00000 0.00000 - C 3.31856 3.84452 10.55960 -0.02690 0.01475 0.00706 190.33030 -777.37673 -887.45403 0.00304 0.00000 0.00000 0.00000 - C 4.68215 3.86620 10.46262 0.06573 -0.01273 -0.00275 -232.44206 85.21830 162.96876 0.01976 0.00000 0.00000 0.00000 - C 1.63474 -0.18333 -0.49338 0.01292 0.03859 0.00273 -1082.38317 -678.71000 16.26399 0.00960 0.00000 0.00000 0.00000 - C 4.48828 -0.10411 -0.41174 -0.00473 -0.02887 0.01050 -536.25186 -71.06529 1039.64107 0.01637 0.00000 0.00000 0.00000 - C 2.37717 1.07281 -0.31417 -0.04425 -0.01791 -0.02475 -59.29272 471.42374 -400.40241 0.00027 0.00000 0.00000 0.00000 - C 3.76736 1.09460 -0.26338 0.03558 0.02245 -0.01346 -654.81274 -171.34513 116.61129 -0.00127 0.00000 0.00000 0.00000 - C 6.87012 0.14034 10.35544 -0.01229 0.02380 0.02280 -246.60668 -190.85694 -1659.16351 0.00583 0.00000 0.00000 0.00000 - C 1.21316 0.20258 10.60207 -0.01894 -0.03199 -0.00928 538.26510 392.16139 1293.30453 0.01883 0.00000 0.00000 0.00000 - C 7.61273 1.35260 10.49082 -0.02491 0.03641 0.00140 121.66462 -506.46339 -739.39248 -0.01325 0.00000 0.00000 0.00000 - C 0.50503 1.40264 10.63005 -0.00382 0.01913 -0.01575 -25.20795 585.34612 429.87560 0.01007 0.00000 0.00000 0.00000 - C 1.62466 2.23252 -0.53658 0.04585 0.06675 0.00697 388.18610 -349.26447 588.26242 -0.00471 0.00000 0.00000 0.00000 - C 4.52964 2.34500 -0.33547 -0.05075 -0.02232 -0.00239 125.52512 877.15447 -163.07926 -0.01421 0.00000 0.00000 0.00000 - C 2.36636 3.59261 -0.49882 -0.00453 -0.09566 0.01251 -555.43394 270.55164 158.32285 -0.00451 0.00000 0.00000 0.00000 - C 3.78554 3.56167 -0.37659 0.00699 0.01012 -0.00470 261.55751 17.65282 722.85652 -0.00491 0.00000 0.00000 0.00000 - C 6.88437 2.61960 10.51226 -0.01390 -0.01428 -0.01821 -403.73757 -616.50199 -661.12893 -0.01365 0.00000 0.00000 0.00000 - C 1.22457 2.65009 10.59190 -0.02718 -0.00101 0.01281 565.92752 474.94386 738.27872 -0.01573 0.00000 0.00000 0.00000 - C 7.55764 3.86541 10.46965 0.03320 -0.02826 -0.00586 398.36371 -1.53166 1095.73886 0.02370 0.00000 0.00000 0.00000 - C 0.47047 3.88816 10.49328 0.02457 -0.01347 0.01773 227.91708 289.70447 -180.60896 -0.02186 0.00000 0.00000 0.00000 -32 -time= 786.000 (fs) Energy= -186.52920 (Hartree) Temperature= 430.979 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.89814 -0.14658 -0.55870 -0.00097 -0.03368 -0.00039 563.48458 -210.61764 -117.14952 -0.00681 0.00000 0.00000 0.00000 - C 0.22842 -0.21914 -0.66652 -0.01267 0.02935 -0.00134 364.93796 750.50698 -1073.87115 0.00865 0.00000 0.00000 0.00000 - C 6.59029 1.06012 -0.61497 0.03588 -0.01362 -0.00303 -88.07141 -768.33938 311.94838 0.00503 0.00000 0.00000 0.00000 - C -0.48637 1.01510 -0.72571 -0.00823 0.01408 0.00811 -155.23814 562.06743 266.96879 -0.01193 0.00000 0.00000 0.00000 - C 2.60674 0.17113 10.56638 0.01674 -0.00910 0.01166 -386.06333 -522.43566 161.31720 -0.01003 0.00000 0.00000 0.00000 - C 5.45071 0.14323 10.43159 -0.02701 0.03314 -0.00583 818.03870 103.91766 164.52091 -0.00971 0.00000 0.00000 0.00000 - C 3.30631 1.40631 10.62491 0.03354 -0.03949 -0.00570 203.35911 599.09850 274.54469 0.01588 0.00000 0.00000 0.00000 - C 4.72561 1.40340 10.50368 0.02676 -0.00528 -0.00471 149.69033 680.26939 245.83486 -0.01086 0.00000 0.00000 0.00000 - C 5.90976 2.28418 -0.50710 0.00059 0.00415 -0.00788 -642.30174 -82.89474 -77.56318 0.02667 0.00000 0.00000 0.00000 - C 0.24279 2.24526 -0.73475 -0.01948 0.00295 0.01291 -827.17094 -242.36249 -552.61090 0.00188 0.00000 0.00000 0.00000 - C 6.60105 3.47232 -0.67748 0.01794 0.06080 0.01054 -11.12212 182.31212 -1318.28591 -0.01819 0.00000 0.00000 0.00000 - C -0.47737 3.50421 -0.73082 -0.01285 -0.03763 -0.00316 -93.23934 -641.35305 -106.27745 -0.00302 0.00000 0.00000 0.00000 - C 2.64836 2.59611 10.71050 -0.03884 0.05023 -0.02511 -198.79329 -854.79756 114.92835 0.00992 0.00000 0.00000 0.00000 - C 5.45311 2.64918 10.42483 -0.01662 -0.02537 0.01687 1311.17892 485.89295 44.87848 -0.00677 0.00000 0.00000 0.00000 - C 3.31935 3.83736 10.55101 -0.02867 0.01783 0.01001 79.11330 -716.35551 -858.21614 0.00017 0.00000 0.00000 0.00000 - C 4.68254 3.86653 10.46414 0.07063 -0.01093 -0.00387 39.34161 32.58409 151.64647 0.01786 0.00000 0.00000 0.00000 - C 1.62446 -0.18852 -0.49310 0.02286 0.04541 0.00210 -1028.93988 -519.15169 27.59255 0.01092 0.00000 0.00000 0.00000 - C 4.48272 -0.10602 -0.40091 0.00436 -0.02540 0.00736 -555.82193 -190.42529 1083.11896 0.01404 0.00000 0.00000 0.00000 - C 2.37475 1.07678 -0.31919 -0.04319 -0.02635 -0.02204 -242.21957 397.38920 -502.70496 0.00285 0.00000 0.00000 0.00000 - C 3.76228 1.09382 -0.26277 0.03904 0.02499 -0.01287 -507.71914 -78.51531 61.01866 -0.00376 0.00000 0.00000 0.00000 - C 6.86714 0.13941 10.33979 -0.00165 0.01924 0.02773 -297.40576 -92.43124 -1564.87094 0.00725 0.00000 0.00000 0.00000 - C 1.21776 0.20518 10.61462 -0.02644 -0.02992 -0.01239 459.96500 259.91791 1254.98201 0.02077 0.00000 0.00000 0.00000 - C 7.61292 1.34904 10.48348 -0.02489 0.03833 0.00104 18.69990 -355.90011 -733.56342 -0.01308 0.00000 0.00000 0.00000 - C 0.50462 1.40929 10.63370 -0.00170 0.01410 -0.01509 -40.98129 664.46148 364.81339 0.00655 0.00000 0.00000 0.00000 - C 1.63043 2.23179 -0.53041 0.03061 0.07068 0.00186 577.75159 -73.24766 617.13111 -0.00523 0.00000 0.00000 0.00000 - C 4.52880 2.35285 -0.33720 -0.05255 -0.03198 -0.00084 -84.29001 784.90685 -172.89647 -0.01150 0.00000 0.00000 0.00000 - C 2.36062 3.59136 -0.49672 0.00110 -0.09660 0.01393 -574.17356 -124.95833 210.10844 -0.00680 0.00000 0.00000 0.00000 - C 3.78844 3.56227 -0.36956 -0.00262 0.01286 -0.00576 290.47552 59.51963 703.45810 -0.00279 0.00000 0.00000 0.00000 - C 6.87976 2.61284 10.50490 0.00061 -0.00666 -0.01516 -461.21079 -675.51526 -736.38571 -0.01050 0.00000 0.00000 0.00000 - C 1.22910 2.65480 10.59982 -0.03346 -0.00475 0.01078 453.56144 470.77391 791.28653 -0.01435 0.00000 0.00000 0.00000 - C 7.56299 3.86423 10.48036 0.02655 -0.02886 -0.01153 535.64651 -118.34333 1071.56314 0.01842 0.00000 0.00000 0.00000 - C 0.47376 3.89050 10.49221 0.02452 -0.01268 0.02157 329.51778 234.02615 -107.26526 -0.02151 0.00000 0.00000 0.00000 -32 -time= 787.000 (fs) Energy= -186.52873 (Hartree) Temperature= 425.766 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.90373 -0.15008 -0.55989 -0.01092 -0.03368 0.00090 559.47364 -349.86221 -118.74049 -0.00524 0.00000 0.00000 0.00000 - C 0.23154 -0.21042 -0.67732 -0.02357 0.01580 0.00097 312.55500 871.86206 -1079.39002 0.00635 0.00000 0.00000 0.00000 - C 6.59089 1.05187 -0.61197 0.03183 -0.00102 -0.00331 60.29349 -824.63112 299.45807 0.00516 0.00000 0.00000 0.00000 - C -0.48826 1.02130 -0.72270 -0.00871 0.00644 0.00548 -189.24168 620.30067 300.53447 -0.00765 0.00000 0.00000 0.00000 - C 2.60358 0.16553 10.56848 0.02637 -0.00346 0.01174 -316.83368 -560.02915 209.54077 -0.01051 0.00000 0.00000 0.00000 - C 5.45778 0.14564 10.43299 -0.03751 0.03291 -0.00692 706.36306 240.96225 140.45661 -0.00800 0.00000 0.00000 0.00000 - C 3.30973 1.41067 10.62742 0.03172 -0.05080 -0.00604 342.04562 435.85274 250.98743 0.01381 0.00000 0.00000 0.00000 - C 4.72821 1.40999 10.50594 0.02927 -0.00854 -0.00550 260.34677 658.45769 226.37926 -0.01342 0.00000 0.00000 0.00000 - C 5.90336 2.28352 -0.50820 0.00895 0.00455 -0.00963 -639.86041 -65.70935 -110.09885 0.02182 0.00000 0.00000 0.00000 - C 0.23371 2.24296 -0.73974 -0.00482 0.00737 0.01639 -907.70175 -230.13496 -499.21538 0.00134 0.00000 0.00000 0.00000 - C 6.60168 3.47666 -0.69023 0.01434 0.04941 0.01454 63.08180 433.71912 -1274.68635 -0.01678 0.00000 0.00000 0.00000 - C -0.47883 3.49624 -0.73201 -0.00955 -0.02244 -0.00562 -146.34466 -796.92059 -119.31222 -0.00386 0.00000 0.00000 0.00000 - C 2.64477 2.58964 10.71061 -0.03351 0.05779 -0.02460 -359.38181 -647.11888 11.13580 0.01463 0.00000 0.00000 0.00000 - C 5.46554 2.65299 10.42597 -0.03173 -0.02718 0.01564 1242.46336 381.03225 114.66827 -0.00149 0.00000 0.00000 0.00000 - C 3.31896 3.83093 10.54285 -0.02658 0.02017 0.01255 -39.42111 -642.63188 -816.78407 -0.00259 0.00000 0.00000 0.00000 - C 4.68586 3.86640 10.46549 0.07024 -0.00883 -0.00452 331.37087 -12.59089 135.69037 0.01457 0.00000 0.00000 0.00000 - C 1.61511 -0.19184 -0.49274 0.03229 0.04788 0.00122 -934.41724 -331.40330 36.30942 0.01174 0.00000 0.00000 0.00000 - C 4.47735 -0.10897 -0.38978 0.01308 -0.02041 0.00408 -537.76973 -295.43847 1113.56698 0.01131 0.00000 0.00000 0.00000 - C 2.37054 1.07966 -0.32513 -0.03845 -0.03286 -0.01896 -420.76319 288.47290 -593.78543 0.00518 0.00000 0.00000 0.00000 - C 3.75882 1.09407 -0.26269 0.03894 0.02523 -0.01230 -346.28911 24.84030 7.83656 -0.00645 0.00000 0.00000 0.00000 - C 6.86410 0.13928 10.32529 0.00962 0.01361 0.03251 -304.19885 -12.85365 -1450.18202 0.00772 0.00000 0.00000 0.00000 - C 1.22127 0.20654 10.62665 -0.03239 -0.02616 -0.01520 350.67977 136.24488 1203.77446 0.02171 0.00000 0.00000 0.00000 - C 7.61208 1.34707 10.47619 -0.02365 0.03864 0.00070 -84.21574 -197.38636 -729.24085 -0.01233 0.00000 0.00000 0.00000 - C 0.50414 1.41651 10.63672 -0.00039 0.00784 -0.01434 -47.98121 722.79120 302.43566 0.00252 0.00000 0.00000 0.00000 - C 1.63748 2.23398 -0.52416 0.01443 0.07145 -0.00319 704.31817 218.98707 624.83542 -0.00532 0.00000 0.00000 0.00000 - C 4.52578 2.35937 -0.33896 -0.05076 -0.04017 0.00030 -301.53051 652.72338 -176.33168 -0.00805 0.00000 0.00000 0.00000 - C 2.35492 3.58611 -0.49404 0.00548 -0.09145 0.01525 -569.61092 -524.33556 267.72737 -0.00934 0.00000 0.00000 0.00000 - C 3.79124 3.56339 -0.36276 -0.01275 0.01388 -0.00656 279.66089 112.70605 679.68945 -0.00021 0.00000 0.00000 0.00000 - C 6.87517 2.60581 10.49691 0.01561 0.00115 -0.01188 -458.66428 -703.01592 -799.02335 -0.00665 0.00000 0.00000 0.00000 - C 1.23226 2.65931 10.60817 -0.03830 -0.00840 0.00858 315.21993 451.13947 835.88973 -0.01192 0.00000 0.00000 0.00000 - C 7.56945 3.86185 10.49060 0.01854 -0.02712 -0.01727 645.42368 -237.63666 1023.94064 0.01215 0.00000 0.00000 0.00000 - C 0.47807 3.89232 10.49203 0.02285 -0.01176 0.02494 430.92979 181.60694 -18.06602 -0.02019 0.00000 0.00000 0.00000 -32 -time= 788.000 (fs) Energy= -186.52892 (Hartree) Temperature= 424.859 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.90887 -0.15497 -0.56104 -0.01927 -0.03134 0.00225 514.33332 -489.09116 -115.00524 -0.00341 0.00000 0.00000 0.00000 - C 0.23369 -0.20105 -0.68807 -0.03204 0.00243 0.00339 215.09529 937.19426 -1075.36256 0.00385 0.00000 0.00000 0.00000 - C 6.59281 1.04358 -0.60912 0.02576 0.01126 -0.00344 191.91141 -828.81225 285.76460 0.00502 0.00000 0.00000 0.00000 - C -0.49051 1.02777 -0.71947 -0.00866 -0.00163 0.00284 -225.23499 646.96284 323.19606 -0.00279 0.00000 0.00000 0.00000 - C 2.60150 0.15979 10.57106 0.03357 0.00191 0.01162 -207.81286 -574.30662 258.08741 -0.00991 0.00000 0.00000 0.00000 - C 5.46329 0.14941 10.43411 -0.04454 0.03090 -0.00788 551.26340 377.06512 111.83586 -0.00562 0.00000 0.00000 0.00000 - C 3.31446 1.41293 10.62968 0.02770 -0.05644 -0.00613 473.19138 225.85569 226.01521 0.01053 0.00000 0.00000 0.00000 - C 4.73203 1.41622 10.50798 0.02948 -0.01162 -0.00603 381.36411 623.16734 203.62627 -0.01478 0.00000 0.00000 0.00000 - C 5.89733 2.28305 -0.50970 0.01610 0.00509 -0.01119 -602.86470 -46.89234 -149.91909 0.01586 0.00000 0.00000 0.00000 - C 0.22444 2.24097 -0.74406 0.00932 0.01230 0.01957 -927.60590 -199.63705 -431.42854 0.00066 0.00000 0.00000 0.00000 - C 6.60290 3.48304 -0.70238 0.00971 0.03515 0.01835 122.38022 638.02966 -1214.58005 -0.01471 0.00000 0.00000 0.00000 - C -0.48069 3.48735 -0.73344 -0.00625 -0.00610 -0.00799 -185.82457 -889.67901 -142.53042 -0.00436 0.00000 0.00000 0.00000 - C 2.63979 2.58556 10.70970 -0.02580 0.06013 -0.02396 -497.92073 -408.16296 -90.57012 0.01830 0.00000 0.00000 0.00000 - C 5.47665 2.65568 10.42777 -0.04482 -0.02761 0.01412 1111.27923 268.66968 179.35242 0.00381 0.00000 0.00000 0.00000 - C 3.31746 3.82534 10.53520 -0.02090 0.02193 0.01468 -149.29304 -559.20557 -764.89525 -0.00498 0.00000 0.00000 0.00000 - C 4.69207 3.86591 10.46666 0.06461 -0.00661 -0.00482 621.78629 -49.09420 116.99184 0.01017 0.00000 0.00000 0.00000 - C 1.60710 -0.19317 -0.49233 0.04033 0.04635 0.00001 -800.91904 -133.42561 41.34179 0.01180 0.00000 0.00000 0.00000 - C 4.47251 -0.11277 -0.37847 0.02088 -0.01417 0.00073 -483.67960 -379.81003 1130.42713 0.00839 0.00000 0.00000 0.00000 - C 2.36474 1.08119 -0.33185 -0.03073 -0.03689 -0.01570 -579.74180 152.63107 -672.17111 0.00687 0.00000 0.00000 0.00000 - C 3.75697 1.09536 -0.26312 0.03557 0.02324 -0.01173 -185.28854 129.16321 -43.00896 -0.00906 0.00000 0.00000 0.00000 - C 6.86146 0.13972 10.31213 0.02023 0.00765 0.03697 -264.41804 43.42193 -1315.76813 0.00712 0.00000 0.00000 0.00000 - C 1.22344 0.20682 10.63806 -0.03606 -0.02115 -0.01774 216.76331 28.08261 1140.93119 0.02154 0.00000 0.00000 0.00000 - C 7.61026 1.34669 10.46893 -0.02111 0.03731 0.00045 -182.00621 -37.59645 -726.33757 -0.01103 0.00000 0.00000 0.00000 - C 0.50364 1.42407 10.63916 -0.00013 0.00069 -0.01350 -49.59985 755.21082 243.15503 -0.00170 0.00000 0.00000 0.00000 - C 1.64512 2.23912 -0.51804 -0.00138 0.06812 -0.00786 763.98459 514.43753 611.66131 -0.00478 0.00000 0.00000 0.00000 - C 4.52067 2.36424 -0.34071 -0.04559 -0.04646 0.00100 -511.37315 486.66099 -175.06621 -0.00428 0.00000 0.00000 0.00000 - C 2.34945 3.57709 -0.49073 0.00861 -0.08014 0.01638 -546.96467 -902.40587 330.80220 -0.01168 0.00000 0.00000 0.00000 - C 3.79351 3.56509 -0.35624 -0.02258 0.01281 -0.00709 226.95447 170.09188 652.58909 0.00262 0.00000 0.00000 0.00000 - C 6.87123 2.59883 10.48843 0.02978 0.00880 -0.00853 -394.10991 -698.22839 -848.13652 -0.00236 0.00000 0.00000 0.00000 - C 1.23383 2.66347 10.61689 -0.04133 -0.01174 0.00627 156.86275 416.43017 871.37147 -0.00850 0.00000 0.00000 0.00000 - C 7.57667 3.85836 10.50013 0.00995 -0.02350 -0.02287 722.07140 -349.74045 952.55443 0.00541 0.00000 0.00000 0.00000 - C 0.48333 3.89365 10.49288 0.01952 -0.01072 0.02777 525.41643 133.01318 85.07646 -0.01800 0.00000 0.00000 0.00000 -32 -time= 789.000 (fs) Energy= -186.52962 (Hartree) Temperature= 428.018 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91322 -0.16116 -0.56209 -0.02570 -0.02638 0.00364 434.65804 -618.65390 -105.69860 -0.00149 0.00000 0.00000 0.00000 - C 0.23452 -0.19158 -0.69868 -0.03707 -0.00991 0.00595 82.61698 947.24328 -1061.32236 0.00128 0.00000 0.00000 0.00000 - C 6.59579 1.03576 -0.60640 0.01803 0.02216 -0.00349 298.44376 -782.26143 271.52864 0.00452 0.00000 0.00000 0.00000 - C -0.49312 1.03418 -0.71612 -0.00806 -0.00956 0.00033 -261.03894 640.24142 334.94114 0.00232 0.00000 0.00000 0.00000 - C 2.60081 0.15412 10.57412 0.03781 0.00695 0.01140 -68.99008 -566.39058 306.14529 -0.00842 0.00000 0.00000 0.00000 - C 5.46696 0.15446 10.43491 -0.04746 0.02717 -0.00881 367.12672 504.81201 79.26861 -0.00284 0.00000 0.00000 0.00000 - C 3.32033 1.41285 10.63168 0.02160 -0.05629 -0.00599 587.72240 -7.50405 200.66494 0.00629 0.00000 0.00000 0.00000 - C 4.73706 1.42197 10.50977 0.02735 -0.01457 -0.00628 503.25341 575.12557 178.69876 -0.01485 0.00000 0.00000 0.00000 - C 5.89197 2.28279 -0.51166 0.02142 0.00553 -0.01238 -536.26969 -25.85059 -196.16224 0.00927 0.00000 0.00000 0.00000 - C 0.21555 2.23948 -0.74756 0.02209 0.01734 0.02223 -889.05809 -148.77616 -350.49762 -0.00020 0.00000 0.00000 0.00000 - C 6.60453 3.49087 -0.71376 0.00459 0.01908 0.02183 162.55307 783.36630 -1138.69239 -0.01200 0.00000 0.00000 0.00000 - C -0.48281 3.47820 -0.73519 -0.00337 0.01021 -0.01017 -211.66787 -914.89414 -175.57765 -0.00440 0.00000 0.00000 0.00000 - C 2.63374 2.58396 10.70781 -0.01604 0.05711 -0.02317 -604.59420 -159.52800 -189.61304 0.02064 0.00000 0.00000 0.00000 - C 5.48591 2.65723 10.43014 -0.05455 -0.02668 0.01233 925.96410 154.52680 237.73828 0.00871 0.00000 0.00000 0.00000 - C 3.31511 3.82065 10.52815 -0.01250 0.02304 0.01644 -235.67575 -468.51356 -704.20802 -0.00673 0.00000 0.00000 0.00000 - C 4.70096 3.86514 10.46764 0.05455 -0.00428 -0.00482 888.90955 -76.40067 97.06016 0.00507 0.00000 0.00000 0.00000 - C 1.60076 -0.19259 -0.49191 0.04596 0.04145 -0.00152 -634.16575 58.22904 41.39691 0.01087 0.00000 0.00000 0.00000 - C 4.46854 -0.11715 -0.36714 0.02732 -0.00717 -0.00253 -397.35271 -438.38362 1133.44167 0.00540 0.00000 0.00000 0.00000 - C 2.35768 1.08119 -0.33922 -0.02107 -0.03799 -0.01238 -706.78088 0.11215 -737.05944 0.00764 0.00000 0.00000 0.00000 - C 3.75658 1.09761 -0.26404 0.02948 0.01922 -0.01118 -38.22867 225.25662 -91.51518 -0.01128 0.00000 0.00000 0.00000 - C 6.85965 0.14047 10.30050 0.02891 0.00209 0.04106 -180.77577 75.05143 -1162.90714 0.00541 0.00000 0.00000 0.00000 - C 1.22411 0.20623 10.64874 -0.03685 -0.01534 -0.01993 67.68472 -59.37448 1067.58852 0.02022 0.00000 0.00000 0.00000 - C 7.60756 1.34786 10.46168 -0.01718 0.03432 0.00035 -269.29260 116.67316 -724.45627 -0.00918 0.00000 0.00000 0.00000 - C 0.50314 1.43165 10.64103 -0.00089 -0.00698 -0.01265 -50.13352 758.08399 187.36341 -0.00580 0.00000 0.00000 0.00000 - C 1.65270 2.24708 -0.51225 -0.01596 0.05969 -0.01184 758.30783 796.07045 579.18629 -0.00353 0.00000 0.00000 0.00000 - C 4.51367 2.36718 -0.34242 -0.03760 -0.05034 0.00126 -699.87692 294.56519 -170.92205 -0.00052 0.00000 0.00000 0.00000 - C 2.34434 3.56475 -0.48675 0.01096 -0.06291 0.01722 -511.36755 -1233.74093 398.53931 -0.01328 0.00000 0.00000 0.00000 - C 3.79484 3.56732 -0.35000 -0.03127 0.00953 -0.00737 133.62164 223.06335 623.29773 0.00541 0.00000 0.00000 0.00000 - C 6.86852 2.59221 10.47959 0.04153 0.01609 -0.00527 -270.95536 -661.84521 -883.38045 0.00206 0.00000 0.00000 0.00000 - C 1.23369 2.66715 10.62586 -0.04229 -0.01466 0.00390 -13.99061 367.90668 897.28617 -0.00431 0.00000 0.00000 0.00000 - C 7.58430 3.85389 10.50871 0.00153 -0.01850 -0.02815 763.20307 -446.89708 857.98381 -0.00125 0.00000 0.00000 0.00000 - C 0.48939 3.89453 10.49488 0.01460 -0.00956 0.02989 606.14968 88.68697 199.88279 -0.01504 0.00000 0.00000 0.00000 -32 -time= 790.000 (fs) Energy= -186.53036 (Hartree) Temperature= 433.235 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91650 -0.16843 -0.56300 -0.03018 -0.01878 0.00503 328.41120 -727.71785 -90.61889 0.00036 0.00000 0.00000 0.00000 - C 0.23381 -0.18251 -0.70905 -0.03823 -0.02071 0.00871 -70.63434 906.29441 -1036.69361 -0.00134 0.00000 0.00000 0.00000 - C 6.59952 1.02885 -0.60383 0.00896 0.03094 -0.00345 372.99158 -690.60627 257.09289 0.00366 0.00000 0.00000 0.00000 - C -0.49607 1.04018 -0.71276 -0.00678 -0.01673 -0.00204 -294.34888 600.74736 336.33497 0.00743 0.00000 0.00000 0.00000 - C 2.60168 0.14875 10.57765 0.03889 0.01160 0.01108 87.37151 -537.63276 353.31185 -0.00631 0.00000 0.00000 0.00000 - C 5.46867 0.16063 10.43533 -0.04583 0.02187 -0.00974 170.92902 617.17421 42.84372 0.00002 0.00000 0.00000 0.00000 - C 3.32711 1.41045 10.63344 0.01382 -0.05095 -0.00570 677.03647 -240.22552 175.90496 0.00145 0.00000 0.00000 0.00000 - C 4.74322 1.42712 10.51129 0.02291 -0.01736 -0.00624 616.35777 514.90076 152.75584 -0.01361 0.00000 0.00000 0.00000 - C 5.88749 2.28276 -0.51413 0.02460 0.00573 -0.01312 -447.68395 -2.96776 -247.34497 0.00251 0.00000 0.00000 0.00000 - C 0.20757 2.23871 -0.75015 0.03282 0.02207 0.02426 -797.70826 -77.08313 -258.57012 -0.00131 0.00000 0.00000 0.00000 - C 6.60634 3.49949 -0.72425 -0.00043 0.00223 0.02478 181.55098 862.28310 -1048.43803 -0.00873 0.00000 0.00000 0.00000 - C -0.48506 3.46947 -0.73737 -0.00099 0.02562 -0.01205 -225.57288 -872.64943 -217.62568 -0.00389 0.00000 0.00000 0.00000 - C 2.62704 2.58473 10.70495 -0.00501 0.04946 -0.02215 -670.91286 76.61788 -285.38281 0.02150 0.00000 0.00000 0.00000 - C 5.49291 2.65767 10.43303 -0.05966 -0.02451 0.01037 700.42586 44.21755 288.71657 0.01281 0.00000 0.00000 0.00000 - C 3.31223 3.81692 10.52179 -0.00256 0.02355 0.01791 -287.35038 -373.23885 -636.21955 -0.00769 0.00000 0.00000 0.00000 - C 4.71211 3.86420 10.46841 0.04121 -0.00190 -0.00459 1114.47278 -94.07990 77.12963 -0.00023 0.00000 0.00000 0.00000 - C 1.59632 -0.19029 -0.49156 0.04830 0.03402 -0.00338 -444.13694 229.61678 35.14290 0.00892 0.00000 0.00000 0.00000 - C 4.46569 -0.12183 -0.35591 0.03206 -0.00003 -0.00569 -284.40034 -468.00338 1123.00522 0.00240 0.00000 0.00000 0.00000 - C 2.34974 1.07962 -0.34711 -0.01040 -0.03570 -0.00914 -793.88440 -156.93142 -788.23264 0.00729 0.00000 0.00000 0.00000 - C 3.75742 1.10066 -0.26541 0.02143 0.01337 -0.01064 83.68729 304.74889 -137.73337 -0.01282 0.00000 0.00000 0.00000 - C 6.85904 0.14131 10.29057 0.03481 -0.00259 0.04459 -61.22699 83.70290 -993.14961 0.00263 0.00000 0.00000 0.00000 - C 1.22327 0.20500 10.65859 -0.03458 -0.00914 -0.02177 -84.64220 -122.78419 985.18968 0.01782 0.00000 0.00000 0.00000 - C 7.60416 1.35044 10.45445 -0.01193 0.02969 0.00042 -340.31849 258.59672 -723.00734 -0.00677 0.00000 0.00000 0.00000 - C 0.50260 1.43894 10.64238 -0.00253 -0.01478 -0.01182 -53.77943 729.22621 135.05643 -0.00952 0.00000 0.00000 0.00000 - C 1.65962 2.25751 -0.50695 -0.02904 0.04547 -0.01507 692.33081 1042.87558 530.24789 -0.00162 0.00000 0.00000 0.00000 - C 4.50512 2.36805 -0.34408 -0.02748 -0.05133 0.00115 -855.30428 86.46011 -165.68329 0.00296 0.00000 0.00000 0.00000 - C 2.33968 3.54982 -0.48205 0.01323 -0.04034 0.01771 -466.03825 -1493.82101 469.76830 -0.01365 0.00000 0.00000 0.00000 - C 3.79489 3.56995 -0.34408 -0.03808 0.00426 -0.00749 4.35269 262.47577 592.82279 0.00785 0.00000 0.00000 0.00000 - C 6.86753 2.58626 10.47054 0.04941 0.02292 -0.00222 -99.21964 -595.30141 -905.14120 0.00626 0.00000 0.00000 0.00000 - C 1.23180 2.67022 10.63499 -0.04088 -0.01702 0.00160 -188.80775 307.32508 913.40803 0.00037 0.00000 0.00000 0.00000 - C 7.59200 3.84865 10.51613 -0.00610 -0.01255 -0.03287 769.53174 -523.37982 741.61796 -0.00736 0.00000 0.00000 0.00000 - C 0.49605 3.89502 10.49811 0.00819 -0.00834 0.03134 666.52056 49.15939 323.49150 -0.01139 0.00000 0.00000 0.00000 -32 -time= 791.000 (fs) Energy= -186.53043 (Hartree) Temperature= 436.545 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91854 -0.17649 -0.56370 -0.03275 -0.00894 0.00644 203.63334 -805.36905 -69.78708 0.00203 0.00000 0.00000 0.00000 - C 0.23153 -0.17431 -0.71906 -0.03561 -0.02966 0.01165 -228.70353 820.68144 -1000.63745 -0.00399 0.00000 0.00000 0.00000 - C 6.60362 1.02323 -0.60140 -0.00092 0.03717 -0.00342 410.05400 -562.68336 242.86562 0.00251 0.00000 0.00000 0.00000 - C -0.49929 1.04550 -0.70948 -0.00468 -0.02247 -0.00421 -322.36884 531.59454 327.94312 0.01228 0.00000 0.00000 0.00000 - C 2.60416 0.14385 10.58164 0.03686 0.01584 0.01069 248.17968 -489.67578 399.12865 -0.00388 0.00000 0.00000 0.00000 - C 5.46848 0.16771 10.43536 -0.03973 0.01512 -0.01072 -18.54126 707.58549 2.59332 0.00265 0.00000 0.00000 0.00000 - C 3.33445 1.40594 10.63497 0.00519 -0.04172 -0.00534 734.19651 -450.89573 152.36458 -0.00358 0.00000 0.00000 0.00000 - C 4.75033 1.43155 10.51256 0.01635 -0.01985 -0.00593 711.08093 443.11889 126.97705 -0.01115 0.00000 0.00000 0.00000 - C 5.88403 2.28297 -0.51715 0.02566 0.00551 -0.01334 -345.96778 20.71275 -301.57493 -0.00404 0.00000 0.00000 0.00000 - C 0.20095 2.23885 -0.75173 0.04102 0.02593 0.02566 -661.99379 14.16140 -158.22440 -0.00275 0.00000 0.00000 0.00000 - C 6.60814 3.50821 -0.73371 -0.00502 -0.01436 0.02715 179.79049 871.49022 -945.93850 -0.00506 0.00000 0.00000 0.00000 - C -0.48736 3.46181 -0.74004 0.00086 0.03926 -0.01356 -229.64815 -766.73324 -267.40527 -0.00280 0.00000 0.00000 0.00000 - C 2.62012 2.58754 10.70119 0.00624 0.03845 -0.02083 -691.62245 281.08961 -376.91938 0.02090 0.00000 0.00000 0.00000 - C 5.49745 2.65710 10.43635 -0.05933 -0.02134 0.00827 453.76884 -57.10908 331.60328 0.01582 0.00000 0.00000 0.00000 - C 3.30925 3.81416 10.51617 0.00784 0.02347 0.01911 -297.92604 -275.88543 -562.15492 -0.00780 0.00000 0.00000 0.00000 - C 4.72496 3.86318 10.46899 0.02580 0.00052 -0.00426 1284.85715 -101.92522 58.18187 -0.00526 0.00000 0.00000 0.00000 - C 1.59387 -0.18659 -0.49135 0.04683 0.02490 -0.00557 -244.45082 370.25563 21.20522 0.00606 0.00000 0.00000 0.00000 - C 4.46417 -0.12652 -0.34491 0.03475 0.00650 -0.00870 -151.84297 -468.12976 1099.51533 -0.00059 0.00000 0.00000 0.00000 - C 2.34137 1.07658 -0.35537 0.00038 -0.03011 -0.00596 -836.88326 -304.54441 -826.00107 0.00585 0.00000 0.00000 0.00000 - C 3.75914 1.10426 -0.26723 0.01225 0.00592 -0.01008 172.28586 360.03743 -181.68391 -0.01353 0.00000 0.00000 0.00000 - C 6.85986 0.14204 10.28248 0.03738 -0.00609 0.04748 82.69745 72.99477 -808.75056 -0.00107 0.00000 0.00000 0.00000 - C 1.22099 0.20340 10.66754 -0.02937 -0.00294 -0.02320 -227.59613 -160.59422 895.22249 0.01447 0.00000 0.00000 0.00000 - C 7.60026 1.35426 10.44724 -0.00555 0.02354 0.00070 -389.64814 381.33091 -721.26395 -0.00381 0.00000 0.00000 0.00000 - C 0.50196 1.44562 10.64324 -0.00488 -0.02238 -0.01104 -64.22471 668.11644 86.20073 -0.01265 0.00000 0.00000 0.00000 - C 1.66535 2.26982 -0.50227 -0.04069 0.02536 -0.01756 572.26007 1230.86568 467.94810 0.00089 0.00000 0.00000 0.00000 - C 4.49543 2.36679 -0.34569 -0.01604 -0.04907 0.00069 -968.89849 -125.77170 -160.91776 0.00599 0.00000 0.00000 0.00000 - C 2.33556 3.53321 -0.47662 0.01607 -0.01328 0.01782 -411.35114 -1660.60936 543.03473 -0.01246 0.00000 0.00000 0.00000 - C 3.79336 3.57275 -0.33846 -0.04234 -0.00258 -0.00740 -153.08088 280.08793 561.89109 0.00961 0.00000 0.00000 0.00000 - C 6.86858 2.58125 10.46140 0.05233 0.02925 0.00057 105.07982 -500.54714 -914.29628 0.00996 0.00000 0.00000 0.00000 - C 1.22822 2.67259 10.64419 -0.03705 -0.01880 -0.00064 -357.83520 236.95115 920.04437 0.00515 0.00000 0.00000 0.00000 - C 7.59944 3.84290 10.52218 -0.01256 -0.00601 -0.03682 744.31410 -575.27112 605.73164 -0.01256 0.00000 0.00000 0.00000 - C 0.50306 3.89517 10.50264 0.00067 -0.00708 0.03204 700.38534 14.67032 453.10425 -0.00718 0.00000 0.00000 0.00000 -32 -time= 792.000 (fs) Energy= -186.52911 (Hartree) Temperature= 432.986 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91922 -0.18491 -0.56413 -0.03358 0.00242 0.00777 68.22664 -842.31828 -43.12592 0.00348 0.00000 0.00000 0.00000 - C 0.22777 -0.16733 -0.72858 -0.02983 -0.03658 0.01468 -375.94267 698.04094 -952.42276 -0.00666 0.00000 0.00000 0.00000 - C 6.60769 1.01914 -0.59911 -0.01105 0.04081 -0.00343 406.23838 -408.99240 228.76324 0.00124 0.00000 0.00000 0.00000 - C -0.50271 1.04989 -0.70637 -0.00169 -0.02622 -0.00617 -341.70268 438.70030 310.56844 0.01661 0.00000 0.00000 0.00000 - C 2.60817 0.13961 10.58608 0.03212 0.01951 0.01026 400.59237 -424.20716 443.38170 -0.00141 0.00000 0.00000 0.00000 - C 5.46666 0.17541 10.43494 -0.02970 0.00709 -0.01168 -182.79572 770.07289 -41.66787 0.00482 0.00000 0.00000 0.00000 - C 3.34200 1.39971 10.63627 -0.00347 -0.02994 -0.00504 755.66851 -623.37975 130.33239 -0.00839 0.00000 0.00000 0.00000 - C 4.75812 1.43516 10.51359 0.00799 -0.02200 -0.00540 778.67324 361.02781 102.51948 -0.00768 0.00000 0.00000 0.00000 - C 5.88163 2.28340 -0.52072 0.02479 0.00482 -0.01304 -239.87095 43.49451 -356.66725 -0.01005 0.00000 0.00000 0.00000 - C 0.19603 2.24006 -0.75225 0.04639 0.02845 0.02641 -492.39034 121.35608 -52.10143 -0.00455 0.00000 0.00000 0.00000 - C 6.60973 3.51633 -0.74204 -0.00897 -0.02973 0.02886 159.03251 812.11343 -833.65974 -0.00121 0.00000 0.00000 0.00000 - C -0.48962 3.45576 -0.74328 0.00231 0.05057 -0.01465 -226.10032 -604.41353 -323.41645 -0.00121 0.00000 0.00000 0.00000 - C 2.61346 2.59194 10.69656 0.01655 0.02562 -0.01921 -665.83708 440.06453 -463.01349 0.01899 0.00000 0.00000 0.00000 - C 5.49954 2.65564 10.44001 -0.05345 -0.01733 0.00598 208.48305 -145.32844 365.82990 0.01761 0.00000 0.00000 0.00000 - C 3.30660 3.81237 10.51134 0.01773 0.02277 0.02005 -265.49483 -178.84022 -483.10608 -0.00716 0.00000 0.00000 0.00000 - C 4.73887 3.86219 10.46939 0.00955 0.00299 -0.00386 1391.53692 -99.78659 40.61080 -0.00964 0.00000 0.00000 0.00000 - C 1.59337 -0.18186 -0.49137 0.04173 0.01482 -0.00798 -50.80946 473.18708 -1.78464 0.00256 0.00000 0.00000 0.00000 - C 4.46409 -0.13093 -0.33428 0.03519 0.01180 -0.01151 -8.16173 -441.26683 1063.57585 -0.00358 0.00000 0.00000 0.00000 - C 2.33302 1.07229 -0.36387 0.01065 -0.02157 -0.00291 -835.31954 -429.03175 -850.59534 0.00353 0.00000 0.00000 0.00000 - C 3.76137 1.10810 -0.26946 0.00278 -0.00284 -0.00943 222.93602 384.52764 -223.30378 -0.01335 0.00000 0.00000 0.00000 - C 6.86223 0.14251 10.27636 0.03665 -0.00825 0.04963 237.27250 47.79630 -612.42035 -0.00545 0.00000 0.00000 0.00000 - C 1.21750 0.20167 10.67554 -0.02174 0.00291 -0.02421 -349.01132 -172.77208 799.33527 0.01037 0.00000 0.00000 0.00000 - C 7.59614 1.35904 10.44006 0.00176 0.01604 0.00123 -412.59728 478.65244 -718.33484 -0.00037 0.00000 0.00000 0.00000 - C 0.50112 1.45138 10.64365 -0.00759 -0.02936 -0.01031 -84.39711 575.57017 40.58461 -0.01502 0.00000 0.00000 0.00000 - C 1.66939 2.28318 -0.49831 -0.05113 0.00027 -0.01937 404.01234 1335.69973 395.38990 0.00383 0.00000 0.00000 0.00000 - C 4.48508 2.36350 -0.34727 -0.00407 -0.04358 -0.00001 -1035.20231 -328.67883 -158.03075 0.00849 0.00000 0.00000 0.00000 - C 2.33212 3.51605 -0.47045 0.01986 0.01679 0.01755 -344.89127 -1715.52493 616.75059 -0.00960 0.00000 0.00000 0.00000 - C 3.79007 3.57544 -0.33314 -0.04362 -0.01020 -0.00720 -328.12401 269.42331 531.34249 0.01047 0.00000 0.00000 0.00000 - C 6.87179 2.57746 10.45228 0.04979 0.03493 0.00303 321.42899 -379.63746 -911.89823 0.01291 0.00000 0.00000 0.00000 - C 1.22311 2.67418 10.65337 -0.03074 -0.01999 -0.00272 -511.00603 159.19464 917.43637 0.00963 0.00000 0.00000 0.00000 - C 7.60636 3.83690 10.52672 -0.01754 0.00082 -0.03983 692.40578 -600.13563 453.52432 -0.01662 0.00000 0.00000 0.00000 - C 0.51009 3.89502 10.50850 -0.00762 -0.00586 0.03197 703.14737 -14.60792 585.60353 -0.00259 0.00000 0.00000 0.00000 -32 -time= 793.000 (fs) Energy= -186.52604 (Hartree) Temperature= 418.655 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91852 -0.19323 -0.56424 -0.03276 0.01425 0.00897 -70.60466 -832.30383 -10.94141 0.00470 0.00000 0.00000 0.00000 - C 0.22277 -0.16186 -0.73750 -0.02184 -0.04136 0.01774 -499.29859 546.78066 -891.64075 -0.00926 0.00000 0.00000 0.00000 - C 6.61129 1.01673 -0.59697 -0.02072 0.04199 -0.00353 360.53300 -240.25675 214.65888 0.00001 0.00000 0.00000 0.00000 - C -0.50619 1.05319 -0.70352 0.00208 -0.02767 -0.00791 -348.70696 330.29336 285.11837 0.02018 0.00000 0.00000 0.00000 - C 2.61350 0.13617 10.59094 0.02527 0.02255 0.00976 533.39775 -343.53602 485.86253 0.00094 0.00000 0.00000 0.00000 - C 5.46360 0.18340 10.43404 -0.01669 -0.00197 -0.01259 -305.60337 799.39433 -89.87651 0.00639 0.00000 0.00000 0.00000 - C 3.34942 1.39224 10.63737 -0.01134 -0.01696 -0.00483 741.32015 -747.15321 109.55576 -0.01266 0.00000 0.00000 0.00000 - C 4.76624 1.43786 10.51439 -0.00168 -0.02368 -0.00471 811.71942 270.05061 80.25399 -0.00346 0.00000 0.00000 0.00000 - C 5.88026 2.28404 -0.52482 0.02240 0.00366 -0.01222 -137.38360 63.44156 -410.50134 -0.01525 0.00000 0.00000 0.00000 - C 0.19302 2.24245 -0.75168 0.04872 0.02932 0.02660 -300.61243 238.98964 57.16768 -0.00660 0.00000 0.00000 0.00000 - C 6.61095 3.52322 -0.74919 -0.01219 -0.04278 0.02992 121.94932 689.20404 -714.28948 0.00252 0.00000 0.00000 0.00000 - C -0.49178 3.45181 -0.74712 0.00351 0.05900 -0.01524 -216.55191 -395.31281 -383.90974 0.00076 0.00000 0.00000 0.00000 - C 2.60749 2.59740 10.69113 0.02500 0.01232 -0.01718 -597.42573 545.99781 -542.35134 0.01602 0.00000 0.00000 0.00000 - C 5.49941 2.65347 10.44391 -0.04275 -0.01264 0.00358 -12.51821 -216.96579 390.62007 0.01818 0.00000 0.00000 0.00000 - C 3.30468 3.81153 10.50734 0.02640 0.02148 0.02073 -192.19853 -84.68381 -400.12300 -0.00594 0.00000 0.00000 0.00000 - C 4.75318 3.86131 10.46964 -0.00654 0.00544 -0.00341 1431.00553 -87.41664 24.72878 -0.01312 0.00000 0.00000 0.00000 - C 1.59458 -0.17651 -0.49172 0.03368 0.00433 -0.01039 121.72591 534.44247 -34.71175 -0.00121 0.00000 0.00000 0.00000 - C 4.46546 -0.13485 -0.32412 0.03317 0.01535 -0.01413 137.31513 -392.47228 1016.06630 -0.00653 0.00000 0.00000 0.00000 - C 2.32510 1.06710 -0.37250 0.01991 -0.01092 0.00004 -791.29525 -518.22535 -862.53996 0.00077 0.00000 0.00000 0.00000 - C 3.76372 1.11183 -0.27208 -0.00622 -0.01249 -0.00868 234.42077 372.78297 -262.22686 -0.01236 0.00000 0.00000 0.00000 - C 6.86612 0.14265 10.27229 0.03299 -0.00910 0.05094 388.79407 13.67905 -407.14916 -0.01019 0.00000 0.00000 0.00000 - C 1.21311 0.20006 10.68253 -0.01246 0.00807 -0.02476 -438.91960 -160.74288 699.30799 0.00580 0.00000 0.00000 0.00000 - C 7.59208 1.36449 10.43293 0.00956 0.00757 0.00204 -405.31674 544.98078 -713.19013 0.00340 0.00000 0.00000 0.00000 - C 0.49996 1.45592 10.64363 -0.01035 -0.03541 -0.00965 -115.78177 454.16022 -1.99618 -0.01654 0.00000 0.00000 0.00000 - C 1.67131 2.29654 -0.49516 -0.06029 -0.02763 -0.02064 192.61489 1336.83252 315.35476 0.00687 0.00000 0.00000 0.00000 - C 4.47456 2.35842 -0.34885 0.00767 -0.03506 -0.00085 -1052.01538 -508.84661 -157.99519 0.01040 0.00000 0.00000 0.00000 - C 2.32949 3.49959 -0.46356 0.02437 0.04786 0.01690 -262.79837 -1646.11390 689.37318 -0.00536 0.00000 0.00000 0.00000 - C 3.78499 3.57772 -0.32813 -0.04165 -0.01776 -0.00692 -508.49135 227.23002 501.63021 0.01038 0.00000 0.00000 0.00000 - C 6.87707 2.57510 10.44329 0.04224 0.03975 0.00522 527.28317 -235.22394 -899.28396 0.01498 0.00000 0.00000 0.00000 - C 1.21673 2.67495 10.66243 -0.02230 -0.02055 -0.00462 -638.10100 76.55568 906.25953 0.01342 0.00000 0.00000 0.00000 - C 7.61256 3.83093 10.52961 -0.02090 0.00783 -0.04180 619.88982 -596.73345 288.91297 -0.01941 0.00000 0.00000 0.00000 - C 0.51681 3.89464 10.51568 -0.01612 -0.00471 0.03115 671.65450 -38.82848 717.85576 0.00220 0.00000 0.00000 0.00000 -32 -time= 794.000 (fs) Energy= -186.52157 (Hartree) Temperature= 393.228 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91646 -0.20097 -0.56398 -0.03043 0.02541 0.00991 -206.07170 -773.38419 26.19715 0.00570 0.00000 0.00000 0.00000 - C 0.21688 -0.15810 -0.74568 -0.01274 -0.04390 0.02059 -589.62871 375.78108 -818.25175 -0.01162 0.00000 0.00000 0.00000 - C 6.61404 1.01607 -0.59497 -0.02916 0.04104 -0.00380 274.82909 -66.64407 200.12021 -0.00100 0.00000 0.00000 0.00000 - C -0.50959 1.05535 -0.70099 0.00638 -0.02676 -0.00939 -340.12434 215.88683 252.48626 0.02275 0.00000 0.00000 0.00000 - C 2.61988 0.13367 10.59620 0.01704 0.02473 0.00919 637.84175 -250.30467 526.28017 0.00302 0.00000 0.00000 0.00000 - C 5.45985 0.19132 10.43263 -0.00191 -0.01173 -0.01331 -374.62598 791.24351 -141.85793 0.00731 0.00000 0.00000 0.00000 - C 3.35636 1.38406 10.63826 -0.01786 -0.00378 -0.00477 694.43557 -817.28418 89.64824 -0.01614 0.00000 0.00000 0.00000 - C 4.77429 1.43958 10.51500 -0.01200 -0.02470 -0.00390 804.74501 172.14150 60.84620 0.00118 0.00000 0.00000 0.00000 - C 5.87981 2.28482 -0.52943 0.01882 0.00210 -0.01091 -44.78508 78.57375 -460.95717 -0.01944 0.00000 0.00000 0.00000 - C 0.19203 2.24605 -0.75001 0.04795 0.02836 0.02623 -99.20538 360.20178 167.21632 -0.00869 0.00000 0.00000 0.00000 - C 6.61167 3.52835 -0.75509 -0.01475 -0.05268 0.03043 71.51251 512.29941 -590.51643 0.00580 0.00000 0.00000 0.00000 - C -0.49381 3.45029 -0.75158 0.00451 0.06419 -0.01531 -202.07591 -151.38872 -446.87943 0.00290 0.00000 0.00000 0.00000 - C 2.60255 2.60337 10.68500 0.03101 -0.00030 -0.01478 -494.06292 596.91687 -613.30865 0.01226 0.00000 0.00000 0.00000 - C 5.49752 2.65078 10.44797 -0.02864 -0.00744 0.00103 -189.28959 -269.24084 405.47573 0.01764 0.00000 0.00000 0.00000 - C 3.30385 3.81157 10.50420 0.03333 0.01968 0.02124 -83.05408 4.12631 -314.33773 -0.00438 0.00000 0.00000 0.00000 - C 4.76722 3.86066 10.46975 -0.02165 0.00773 -0.00300 1403.92901 -64.93452 10.70365 -0.01556 0.00000 0.00000 0.00000 - C 1.59719 -0.17099 -0.49249 0.02367 -0.00615 -0.01264 260.94000 552.32417 -77.62843 -0.00480 0.00000 0.00000 0.00000 - C 4.46821 -0.13814 -0.31454 0.02865 0.01682 -0.01648 274.44866 -329.02218 957.70966 -0.00943 0.00000 0.00000 0.00000 - C 2.31801 1.06147 -0.38112 0.02777 0.00077 0.00278 -709.00376 -563.37273 -862.31292 -0.00192 0.00000 0.00000 0.00000 - C 3.76580 1.11504 -0.27507 -0.01414 -0.02244 -0.00780 208.68669 321.13483 -298.04606 -0.01070 0.00000 0.00000 0.00000 - C 6.87137 0.14241 10.27032 0.02709 -0.00866 0.05129 525.17005 -23.95790 -196.49029 -0.01494 0.00000 0.00000 0.00000 - C 1.20821 0.19879 10.68850 -0.00243 0.01220 -0.02487 -490.44893 -127.39570 596.98013 0.00102 0.00000 0.00000 0.00000 - C 7.58843 1.37026 10.42588 0.01728 -0.00135 0.00310 -365.82864 576.26886 -704.67858 0.00724 0.00000 0.00000 0.00000 - C 0.49837 1.45899 10.64321 -0.01274 -0.04016 -0.00907 -158.58700 307.74288 -41.83500 -0.01712 0.00000 0.00000 0.00000 - C 1.67075 2.30877 -0.49286 -0.06737 -0.05494 -0.02149 -56.67402 1222.58554 230.06230 0.00957 0.00000 0.00000 0.00000 - C 4.46435 2.35188 -0.35046 0.01855 -0.02425 -0.00177 -1020.33029 -653.82353 -161.44300 0.01170 0.00000 0.00000 0.00000 - C 2.32787 3.48511 -0.45597 0.02849 0.07677 0.01586 -162.07858 -1448.26045 759.29846 -0.00035 0.00000 0.00000 0.00000 - C 3.77818 3.57925 -0.32340 -0.03643 -0.02431 -0.00653 -680.71281 153.78159 473.08116 0.00951 0.00000 0.00000 0.00000 - C 6.88408 2.57440 10.43451 0.03074 0.04323 0.00714 701.91649 -70.87272 -877.64411 0.01616 0.00000 0.00000 0.00000 - C 1.20942 2.67487 10.67130 -0.01211 -0.02058 -0.00636 -730.30187 -8.42876 887.21087 0.01624 0.00000 0.00000 0.00000 - C 7.61790 3.82529 10.53077 -0.02269 0.01481 -0.04269 533.45056 -564.37097 116.15758 -0.02086 0.00000 0.00000 0.00000 - C 0.52286 3.89405 10.52415 -0.02425 -0.00368 0.02966 604.98420 -58.32276 846.71339 0.00693 0.00000 0.00000 0.00000 -32 -time= 795.000 (fs) Energy= -186.51686 (Hartree) Temperature= 361.758 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.91314 -0.20765 -0.56330 -0.02662 0.03479 0.01052 -331.89411 -668.31146 67.24449 0.00647 0.00000 0.00000 0.00000 - C 0.21045 -0.15616 -0.75301 -0.00349 -0.04413 0.02307 -642.29028 194.27474 -733.07015 -0.01351 0.00000 0.00000 0.00000 - C 6.61558 1.01710 -0.59312 -0.03562 0.03826 -0.00429 154.28133 103.02130 184.44416 -0.00167 0.00000 0.00000 0.00000 - C -0.51273 1.05640 -0.69886 0.01072 -0.02373 -0.01059 -313.76175 105.22062 213.72874 0.02413 0.00000 0.00000 0.00000 - C 2.62696 0.13219 10.60184 0.00815 0.02589 0.00849 708.28883 -148.07262 564.33830 0.00479 0.00000 0.00000 0.00000 - C 5.45603 0.19874 10.43066 0.01327 -0.02164 -0.01373 -382.53493 742.75648 -196.84646 0.00766 0.00000 0.00000 0.00000 - C 3.36257 1.37573 10.63896 -0.02274 0.00884 -0.00480 620.57784 -832.92044 69.99613 -0.01864 0.00000 0.00000 0.00000 - C 4.78184 1.44028 10.51545 -0.02208 -0.02495 -0.00310 755.11904 70.00460 44.78332 0.00585 0.00000 0.00000 0.00000 - C 5.88014 2.28570 -0.53449 0.01438 0.00029 -0.00924 33.02315 87.24672 -506.02830 -0.02240 0.00000 0.00000 0.00000 - C 0.19302 2.25083 -0.74725 0.04417 0.02565 0.02527 99.05549 477.46261 275.70782 -0.01044 0.00000 0.00000 0.00000 - C 6.61177 3.53129 -0.75974 -0.01671 -0.05861 0.03050 10.53117 294.47998 -464.66141 0.00834 0.00000 0.00000 0.00000 - C -0.49564 3.45143 -0.75669 0.00538 0.06590 -0.01484 -183.41183 113.98827 -510.11016 0.00499 0.00000 0.00000 0.00000 - C 2.59889 2.60932 10.67825 0.03444 -0.01144 -0.01207 -365.83280 595.67031 -674.36755 0.00795 0.00000 0.00000 0.00000 - C 5.49444 2.64778 10.45206 -0.01290 -0.00198 -0.00161 -307.70802 -299.99635 409.77030 0.01616 0.00000 0.00000 0.00000 - C 3.30439 3.81242 10.50193 0.03826 0.01748 0.02155 54.76994 85.49921 -226.47211 -0.00270 0.00000 0.00000 0.00000 - C 4.78037 3.86033 10.46973 -0.03501 0.00968 -0.00263 1314.43464 -32.96670 -1.66511 -0.01697 0.00000 0.00000 0.00000 - C 1.60078 -0.16572 -0.49379 0.01293 -0.01611 -0.01446 358.78525 526.88565 -129.82561 -0.00776 0.00000 0.00000 0.00000 - C 4.47214 -0.14074 -0.30564 0.02177 0.01621 -0.01853 392.91881 -259.50239 889.63625 -0.01213 0.00000 0.00000 0.00000 - C 2.31207 1.05587 -0.38963 0.03382 0.01238 0.00529 -594.19155 -560.18726 -850.75981 -0.00403 0.00000 0.00000 0.00000 - C 3.76731 1.11733 -0.27837 -0.02042 -0.03193 -0.00681 150.22411 228.36293 -330.25939 -0.00855 0.00000 0.00000 0.00000 - C 6.87775 0.14181 10.27048 0.01974 -0.00709 0.05061 637.19284 -59.75859 15.61499 -0.01932 0.00000 0.00000 0.00000 - C 1.20320 0.19802 10.69344 0.00747 0.01497 -0.02454 -500.50099 -76.94263 494.20017 -0.00369 0.00000 0.00000 0.00000 - C 7.58548 1.37596 10.41896 0.02431 -0.01008 0.00436 -294.36697 570.67216 -691.81720 0.01083 0.00000 0.00000 0.00000 - C 0.49626 1.46041 10.64242 -0.01435 -0.04324 -0.00853 -211.24882 141.70126 -79.28117 -0.01671 0.00000 0.00000 0.00000 - C 1.66739 2.31872 -0.49145 -0.07091 -0.07744 -0.02184 -335.19978 995.43536 141.27703 0.01143 0.00000 0.00000 0.00000 - C 4.45492 2.34434 -0.35215 0.02795 -0.01214 -0.00268 -943.64939 -754.09836 -168.70831 0.01238 0.00000 0.00000 0.00000 - C 2.32742 3.47380 -0.44772 0.03051 0.09985 0.01438 -44.27748 -1130.84690 824.94602 0.00458 0.00000 0.00000 0.00000 - C 3.76987 3.57979 -0.31894 -0.02811 -0.02917 -0.00607 -831.32949 53.25638 446.13403 0.00818 0.00000 0.00000 0.00000 - C 6.89237 2.57547 10.42603 0.01682 0.04482 0.00879 828.99462 107.86754 -848.05775 0.01650 0.00000 0.00000 0.00000 - C 1.20162 2.67393 10.67991 -0.00093 -0.02002 -0.00801 -780.38845 -93.51591 860.98158 0.01791 0.00000 0.00000 0.00000 - C 7.62229 3.82026 10.53017 -0.02292 0.02160 -0.04239 439.65905 -503.13879 -60.27362 -0.02097 0.00000 0.00000 0.00000 - C 0.52790 3.89332 10.53384 -0.03130 -0.00278 0.02758 504.73052 -73.54772 969.40078 0.01134 0.00000 0.00000 0.00000 -32 -time= 796.000 (fs) Energy= -186.51353 (Hartree) Temperature= 333.939 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.90872 -0.21289 -0.56220 -0.02140 0.04159 0.01063 -441.94622 -524.46841 110.76607 0.00697 0.00000 0.00000 0.00000 - C 0.20389 -0.15604 -0.75939 0.00510 -0.04195 0.02507 -656.72116 11.80608 -637.66286 -0.01469 0.00000 0.00000 0.00000 - C 6.61565 1.01971 -0.59145 -0.03949 0.03394 -0.00499 7.02069 261.17402 166.76830 -0.00195 0.00000 0.00000 0.00000 - C -0.51543 1.05647 -0.69716 0.01455 -0.01901 -0.01143 -269.42038 7.10433 170.00565 0.02413 0.00000 0.00000 0.00000 - C 2.63438 0.13178 10.60784 -0.00079 0.02580 0.00764 741.99022 -41.06295 599.49264 0.00622 0.00000 0.00000 0.00000 - C 5.45275 0.20528 10.42812 0.02757 -0.03107 -0.01373 -327.65724 653.26148 -253.56571 0.00756 0.00000 0.00000 0.00000 - C 3.36783 1.36777 10.63946 -0.02591 0.02047 -0.00501 526.54697 -796.39891 50.17733 -0.02003 0.00000 0.00000 0.00000 - C 4.78848 1.43995 10.51577 -0.03104 -0.02432 -0.00235 663.84579 -33.18303 32.02870 0.01017 0.00000 0.00000 0.00000 - C 5.88107 2.28658 -0.53993 0.00933 -0.00162 -0.00720 92.46576 88.41258 -544.18639 -0.02395 0.00000 0.00000 0.00000 - C 0.19584 2.25666 -0.74345 0.03751 0.02140 0.02373 281.68420 583.49283 380.23841 -0.01146 0.00000 0.00000 0.00000 - C 6.61119 3.53181 -0.76312 -0.01812 -0.06010 0.03021 -58.53696 52.12723 -338.51031 0.00988 0.00000 0.00000 0.00000 - C -0.49725 3.45530 -0.76240 0.00600 0.06393 -0.01382 -161.15057 386.43990 -571.43021 0.00683 0.00000 0.00000 0.00000 - C 2.59665 2.61481 10.67101 0.03557 -0.02056 -0.00907 -223.42705 548.37512 -724.21560 0.00337 0.00000 0.00000 0.00000 - C 5.49083 2.64470 10.45610 0.00262 0.00348 -0.00424 -361.05300 -308.18398 403.13763 0.01396 0.00000 0.00000 0.00000 - C 3.30652 3.81400 10.50056 0.04096 0.01502 0.02169 212.97330 157.77154 -137.34261 -0.00112 0.00000 0.00000 0.00000 - C 4.79206 3.86040 10.46961 -0.04604 0.01103 -0.00233 1169.69041 7.04156 -12.49695 -0.01740 0.00000 0.00000 0.00000 - C 1.60490 -0.16112 -0.49569 0.00270 -0.02508 -0.01566 412.23587 460.26918 -189.56074 -0.00978 0.00000 0.00000 0.00000 - C 4.47697 -0.14266 -0.29751 0.01289 0.01384 -0.02026 482.92806 -192.49814 813.06207 -0.01446 0.00000 0.00000 0.00000 - C 2.30753 1.05078 -0.39792 0.03763 0.02281 0.00742 -454.37101 -509.02108 -828.83418 -0.00525 0.00000 0.00000 0.00000 - C 3.76796 1.11829 -0.28195 -0.02468 -0.04002 -0.00570 65.80996 96.34916 -358.36619 -0.00613 0.00000 0.00000 0.00000 - C 6.88493 0.14092 10.27273 0.01162 -0.00455 0.04887 718.79805 -89.09030 224.88999 -0.02300 0.00000 0.00000 0.00000 - C 1.19850 0.19787 10.69737 0.01648 0.01603 -0.02382 -469.62876 -15.05584 392.79580 -0.00810 0.00000 0.00000 0.00000 - C 7.58354 1.38125 10.41222 0.02997 -0.01783 0.00582 -193.86717 528.96112 -673.76591 0.01386 0.00000 0.00000 0.00000 - C 0.49355 1.46004 10.64127 -0.01481 -0.04437 -0.00797 -270.55915 -37.08019 -114.49202 -0.01532 0.00000 0.00000 0.00000 - C 1.66111 2.32548 -0.49094 -0.06891 -0.09132 -0.02156 -628.38790 675.22962 51.01079 0.01208 0.00000 0.00000 0.00000 - C 4.44663 2.33629 -0.35395 0.03540 0.00002 -0.00347 -828.09709 -804.32371 -179.72872 0.01235 0.00000 0.00000 0.00000 - C 2.32824 3.46662 -0.43887 0.02831 0.11358 0.01234 81.84722 -718.02135 884.44173 0.00860 0.00000 0.00000 0.00000 - C 3.76039 3.57911 -0.31472 -0.01708 -0.03191 -0.00556 -947.56599 -67.36545 421.08875 0.00683 0.00000 0.00000 0.00000 - C 6.90136 2.57841 10.41791 0.00209 0.04394 0.01011 898.52889 293.16019 -811.65711 0.01609 0.00000 0.00000 0.00000 - C 1.19378 2.67217 10.68819 0.01039 -0.01898 -0.00957 -784.22090 -176.31788 827.92164 0.01836 0.00000 0.00000 0.00000 - C 7.62574 3.81612 10.52781 -0.02176 0.02804 -0.04096 344.91043 -413.84014 -235.47756 -0.01977 0.00000 0.00000 0.00000 - C 0.53166 3.89247 10.54467 -0.03668 -0.00205 0.02497 375.33472 -85.06459 1083.46757 0.01515 0.00000 0.00000 0.00000 -32 -time= 797.000 (fs) Energy= -186.51296 (Hartree) Temperature= 320.286 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.90341 -0.21642 -0.56065 -0.01494 0.04527 0.01023 -530.43857 -352.53501 154.75776 0.00714 0.00000 0.00000 0.00000 - C 0.19753 -0.15766 -0.76473 0.01263 -0.03730 0.02644 -635.62858 -161.64852 -533.98843 -0.01493 0.00000 0.00000 0.00000 - C 6.61409 1.02372 -0.58999 -0.04025 0.02832 -0.00595 -156.23008 401.47993 146.17728 -0.00186 0.00000 0.00000 0.00000 - C -0.51752 1.05576 -0.69593 0.01724 -0.01319 -0.01193 -209.26327 -71.49347 122.77566 0.02263 0.00000 0.00000 0.00000 - C 2.64177 0.13244 10.61415 -0.00920 0.02440 0.00660 738.71868 65.58977 631.10320 0.00729 0.00000 0.00000 0.00000 - C 5.45061 0.21052 10.42502 0.03973 -0.03928 -0.01320 -213.65862 524.77190 -310.31815 0.00715 0.00000 0.00000 0.00000 - C 3.37203 1.36065 10.63976 -0.02747 0.03076 -0.00527 419.43262 -711.77467 29.48511 -0.02019 0.00000 0.00000 0.00000 - C 4.79383 1.43861 10.51599 -0.03799 -0.02277 -0.00179 535.49572 -133.76539 22.33922 0.01375 0.00000 0.00000 0.00000 - C 5.88238 2.28740 -0.54567 0.00382 -0.00350 -0.00486 131.04613 81.70751 -573.92859 -0.02396 0.00000 0.00000 0.00000 - C 0.20020 2.26338 -0.73866 0.02812 0.01594 0.02154 436.77685 671.97049 478.36562 -0.01142 0.00000 0.00000 0.00000 - C 6.60985 3.52985 -0.76526 -0.01889 -0.05690 0.02966 -133.46170 -196.39262 -213.57042 0.01028 0.00000 0.00000 0.00000 - C -0.49861 3.46181 -0.76869 0.00614 0.05826 -0.01221 -136.33774 650.73272 -628.53759 0.00824 0.00000 0.00000 0.00000 - C 2.59589 2.61944 10.66340 0.03478 -0.02736 -0.00591 -76.35175 463.35122 -761.70679 -0.00124 0.00000 0.00000 0.00000 - C 5.48733 2.64176 10.45995 0.01641 0.00851 -0.00674 -350.21569 -293.81935 385.63856 0.01124 0.00000 0.00000 0.00000 - C 3.31035 3.81620 10.50008 0.04134 0.01245 0.02173 382.33511 219.83864 -47.63984 0.00017 0.00000 0.00000 0.00000 - C 4.80186 3.86093 10.46939 -0.05425 0.01152 -0.00207 979.35638 52.60511 -22.10085 -0.01695 0.00000 0.00000 0.00000 - C 1.60914 -0.15755 -0.49823 -0.00608 -0.03235 -0.01611 423.39964 356.55764 -254.29247 -0.01073 0.00000 0.00000 0.00000 - C 4.48233 -0.14402 -0.29022 0.00247 0.01011 -0.02159 536.20879 -135.29384 729.33319 -0.01620 0.00000 0.00000 0.00000 - C 2.30454 1.04663 -0.40590 0.03890 0.03106 0.00919 -298.78637 -414.74822 -798.12732 -0.00550 0.00000 0.00000 0.00000 - C 3.76760 1.11760 -0.28577 -0.02664 -0.04579 -0.00465 -36.23489 -69.15272 -381.90864 -0.00365 0.00000 0.00000 0.00000 - C 6.89260 0.13984 10.27700 0.00337 -0.00128 0.04609 766.83706 -107.94400 426.99071 -0.02568 0.00000 0.00000 0.00000 - C 1.19449 0.19838 10.70031 0.02403 0.01522 -0.02275 -401.47593 51.18312 294.34237 -0.01201 0.00000 0.00000 0.00000 - C 7.58284 1.38580 10.40573 0.03357 -0.02376 0.00739 -69.95271 455.22966 -649.65831 0.01603 0.00000 0.00000 0.00000 - C 0.49024 1.45784 10.63980 -0.01388 -0.04339 -0.00740 -331.80580 -220.56179 -147.43619 -0.01296 0.00000 0.00000 0.00000 - C 1.65198 2.32845 -0.49132 -0.05997 -0.09430 -0.02042 -913.29066 297.65769 -38.12101 0.01142 0.00000 0.00000 0.00000 - C 4.43982 2.32825 -0.35589 0.04042 0.01091 -0.00409 -681.74663 -804.26590 -194.06708 0.01152 0.00000 0.00000 0.00000 - C 2.33023 3.46414 -0.42952 0.02060 0.11598 0.00953 198.90552 -248.45150 935.48284 0.01114 0.00000 0.00000 0.00000 - C 3.75021 3.57712 -0.31074 -0.00383 -0.03244 -0.00495 -1018.19460 -199.33195 398.12880 0.00587 0.00000 0.00000 0.00000 - C 6.91043 2.58315 10.41022 -0.01199 0.04011 0.01110 907.19547 474.82020 -769.83315 0.01501 0.00000 0.00000 0.00000 - C 1.18637 2.66962 10.69608 0.02098 -0.01747 -0.01113 -741.24604 -254.80690 788.36967 0.01763 0.00000 0.00000 0.00000 - C 7.62829 3.81314 10.52376 -0.01945 0.03385 -0.03845 254.93187 -297.93705 -404.80212 -0.01735 0.00000 0.00000 0.00000 - C 0.53389 3.89153 10.55654 -0.03984 -0.00149 0.02204 223.67979 -93.57270 1186.74694 0.01813 0.00000 0.00000 0.00000 -32 -time= 798.000 (fs) Energy= -186.51558 (Hartree) Temperature= 327.158 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.89749 -0.21807 -0.55868 -0.00752 0.04578 0.00932 -592.19230 -165.36977 197.05801 0.00693 0.00000 0.00000 0.00000 - C 0.19170 -0.16082 -0.76897 0.01892 -0.03020 0.02721 -583.40767 -315.88176 -424.68742 -0.01407 0.00000 0.00000 0.00000 - C 6.61086 1.02891 -0.58878 -0.03772 0.02158 -0.00713 -322.63104 518.56195 121.58377 -0.00147 0.00000 0.00000 0.00000 - C -0.51890 1.05450 -0.69519 0.01834 -0.00688 -0.01204 -137.96595 -126.03894 73.42415 0.01958 0.00000 0.00000 0.00000 - C 2.64878 0.13410 10.62073 -0.01668 0.02167 0.00540 700.70863 166.45408 658.39086 0.00798 0.00000 0.00000 0.00000 - C 5.45012 0.21415 10.42137 0.04888 -0.04548 -0.01215 -49.37481 362.37218 -364.90877 0.00649 0.00000 0.00000 0.00000 - C 3.37509 1.35481 10.63984 -0.02763 0.03950 -0.00561 305.88613 -584.58674 7.66939 -0.01907 0.00000 0.00000 0.00000 - C 4.79761 1.43633 10.51614 -0.04209 -0.02042 -0.00146 378.46189 -227.92408 14.94280 0.01625 0.00000 0.00000 0.00000 - C 5.88385 2.28807 -0.55161 -0.00205 -0.00517 -0.00232 146.84575 67.23682 -594.02033 -0.02237 0.00000 0.00000 0.00000 - C 0.20573 2.27076 -0.73299 0.01612 0.00969 0.01862 553.07438 737.84764 567.39947 -0.01019 0.00000 0.00000 0.00000 - C 6.60774 3.52553 -0.76617 -0.01886 -0.04921 0.02884 -211.53254 -431.66769 -90.93623 0.00954 0.00000 0.00000 0.00000 - C -0.49972 3.47072 -0.77548 0.00557 0.04898 -0.01003 -110.94892 891.58108 -679.02246 0.00911 0.00000 0.00000 0.00000 - C 2.59656 2.62294 10.65553 0.03265 -0.03170 -0.00265 67.45739 350.20466 -786.14056 -0.00563 0.00000 0.00000 0.00000 - C 5.48450 2.63917 10.46353 0.02728 0.01273 -0.00902 -282.33615 -258.65904 357.74773 0.00820 0.00000 0.00000 0.00000 - C 3.31588 3.81891 10.50050 0.03934 0.00992 0.02164 553.26743 271.28506 42.19270 0.00105 0.00000 0.00000 0.00000 - C 4.80941 3.86193 10.46908 -0.05935 0.01104 -0.00185 755.05683 100.21405 -30.65139 -0.01569 0.00000 0.00000 0.00000 - C 1.61312 -0.15533 -0.50144 -0.01275 -0.03719 -0.01579 398.26313 222.80681 -320.89306 -0.01071 0.00000 0.00000 0.00000 - C 4.48779 -0.14495 -0.28382 -0.00877 0.00553 -0.02255 546.43435 -93.50075 640.05777 -0.01717 0.00000 0.00000 0.00000 - C 2.30316 1.04377 -0.41350 0.03734 0.03629 0.01044 -137.94165 -286.33468 -760.16055 -0.00502 0.00000 0.00000 0.00000 - C 3.76614 1.11501 -0.28978 -0.02615 -0.04833 -0.00360 -146.37634 -258.48229 -401.14311 -0.00135 0.00000 0.00000 0.00000 - C 6.90041 0.13871 10.28317 -0.00450 0.00254 0.04231 780.79132 -113.24824 617.52631 -0.02716 0.00000 0.00000 0.00000 - C 1.19147 0.19952 10.70231 0.02977 0.01246 -0.02133 -302.10101 114.09343 200.26533 -0.01525 0.00000 0.00000 0.00000 - C 7.58353 1.38937 10.39954 0.03463 -0.02728 0.00904 68.85838 356.99803 -619.12840 0.01716 0.00000 0.00000 0.00000 - C 0.48634 1.45384 10.63802 -0.01129 -0.04020 -0.00675 -389.17168 -399.97196 -178.03019 -0.00971 0.00000 0.00000 0.00000 - C 1.64036 2.32753 -0.49254 -0.04385 -0.08672 -0.01817 -1161.23800 -92.23848 -122.57860 0.00977 0.00000 0.00000 0.00000 - C 4.43467 2.32066 -0.35800 0.04273 0.01945 -0.00448 -514.62033 -759.16466 -210.98138 0.00983 0.00000 0.00000 0.00000 - C 2.33307 3.46645 -0.41977 0.00744 0.10737 0.00592 284.11041 231.06875 974.87483 0.01206 0.00000 0.00000 0.00000 - C 3.73987 3.57379 -0.30697 0.01087 -0.03090 -0.00430 -1034.02130 -333.48739 377.67060 0.00551 0.00000 0.00000 0.00000 - C 6.91901 2.58956 10.40298 -0.02427 0.03317 0.01172 857.62349 640.65055 -723.96754 0.01335 0.00000 0.00000 0.00000 - C 1.17982 2.66635 10.70350 0.03003 -0.01555 -0.01270 -654.48341 -327.05797 742.34839 0.01577 0.00000 0.00000 0.00000 - C 7.63004 3.81156 10.51813 -0.01628 0.03874 -0.03494 174.53068 -158.00104 -563.76546 -0.01381 0.00000 0.00000 0.00000 - C 0.53448 3.89053 10.56932 -0.04042 -0.00116 0.01884 58.97293 -99.75961 1277.86333 0.02008 0.00000 0.00000 0.00000 -32 -time= 799.000 (fs) Energy= -186.52067 (Hartree) Temperature= 353.541 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.89126 -0.21783 -0.55632 0.00036 0.04338 0.00799 -623.26536 23.90464 235.53689 0.00631 0.00000 0.00000 0.00000 - C 0.18665 -0.16522 -0.77210 0.02399 -0.02071 0.02734 -505.13541 -440.76711 -312.23105 -0.01207 0.00000 0.00000 0.00000 - C 6.60608 1.03499 -0.58786 -0.03199 0.01386 -0.00848 -478.53008 607.76920 92.02689 -0.00089 0.00000 0.00000 0.00000 - C -0.51952 1.05295 -0.69496 0.01763 -0.00061 -0.01179 -62.12139 -154.50697 23.57140 0.01505 0.00000 0.00000 0.00000 - C 2.65510 0.13666 10.62754 -0.02287 0.01780 0.00401 631.77075 256.04986 680.66556 0.00825 0.00000 0.00000 0.00000 - C 5.45165 0.21589 10.41722 0.05431 -0.04895 -0.01049 152.74763 174.33106 -415.18248 0.00562 0.00000 0.00000 0.00000 - C 3.37700 1.35059 10.63968 -0.02663 0.04629 -0.00599 191.68064 -421.29747 -15.56319 -0.01666 0.00000 0.00000 0.00000 - C 4.79966 1.43321 10.51623 -0.04280 -0.01741 -0.00147 204.46260 -312.35150 8.83411 0.01745 0.00000 0.00000 0.00000 - C 5.88523 2.28853 -0.55765 -0.00816 -0.00653 0.00034 138.40019 45.87046 -603.65485 -0.01921 0.00000 0.00000 0.00000 - C 0.21193 2.27854 -0.72655 0.00178 0.00302 0.01496 619.77711 777.89714 644.32276 -0.00789 0.00000 0.00000 0.00000 - C 6.60484 3.51918 -0.76589 -0.01778 -0.03753 0.02775 -289.45581 -635.14088 28.24992 0.00776 0.00000 0.00000 0.00000 - C -0.50060 3.48166 -0.78268 0.00399 0.03637 -0.00730 -87.87779 1094.08764 -720.55204 0.00940 0.00000 0.00000 0.00000 - C 2.59859 2.62513 10.64756 0.02963 -0.03352 0.00061 202.50385 219.14828 -797.16628 -0.00962 0.00000 0.00000 0.00000 - C 5.48281 2.63711 10.46673 0.03449 0.01567 -0.01098 -169.51251 -206.03762 320.40712 0.00505 0.00000 0.00000 0.00000 - C 3.32304 3.82204 10.50182 0.03501 0.00757 0.02148 715.96510 312.30900 131.62091 0.00148 0.00000 0.00000 0.00000 - C 4.81450 3.86339 10.46870 -0.06102 0.00949 -0.00168 509.72726 145.86221 -38.37008 -0.01368 0.00000 0.00000 0.00000 - C 1.61658 -0.15464 -0.50530 -0.01705 -0.03894 -0.01469 345.58059 69.02756 -386.23234 -0.00992 0.00000 0.00000 0.00000 - C 4.49290 -0.14566 -0.27835 -0.02011 0.00061 -0.02314 510.19333 -70.63319 546.77515 -0.01719 0.00000 0.00000 0.00000 - C 2.30333 1.04241 -0.42067 0.03306 0.03794 0.01117 16.49519 -136.29692 -717.06945 -0.00419 0.00000 0.00000 0.00000 - C 3.76359 1.11043 -0.29394 -0.02327 -0.04711 -0.00264 -254.47463 -458.29726 -416.06771 0.00056 0.00000 0.00000 0.00000 - C 6.90803 0.13768 10.29110 -0.01165 0.00673 0.03765 762.23698 -102.74888 792.41463 -0.02734 0.00000 0.00000 0.00000 - C 1.18968 0.20118 10.70343 0.03353 0.00783 -0.01964 -178.98729 165.61977 112.00200 -0.01774 0.00000 0.00000 0.00000 - C 7.58565 1.39182 10.39372 0.03292 -0.02804 0.01063 212.05695 244.19763 -581.79623 0.01723 0.00000 0.00000 0.00000 - C 0.48199 1.44817 10.63596 -0.00697 -0.03487 -0.00597 -435.79735 -566.19215 -205.99912 -0.00572 0.00000 0.00000 0.00000 - C 1.62694 2.32302 -0.49452 -0.02180 -0.07109 -0.01480 -1342.50497 -450.79323 -197.76981 0.00769 0.00000 0.00000 0.00000 - C 4.43129 2.31387 -0.36029 0.04229 0.02479 -0.00463 -337.92528 -678.77610 -229.57481 0.00725 0.00000 0.00000 0.00000 - C 2.33622 3.47320 -0.40978 -0.00932 0.09028 0.00153 314.89125 674.98720 999.27642 0.01160 0.00000 0.00000 0.00000 - C 3.72998 3.56917 -0.30337 0.02608 -0.02765 -0.00363 -989.05062 -461.26636 359.84820 0.00575 0.00000 0.00000 0.00000 - C 6.92658 2.59734 10.39622 -0.03401 0.02349 0.01202 757.29625 777.78978 -675.54863 0.01118 0.00000 0.00000 0.00000 - C 1.17452 2.66244 10.71040 0.03697 -0.01323 -0.01427 -530.29887 -391.33878 689.77905 0.01290 0.00000 0.00000 0.00000 - C 7.63111 3.81158 10.51104 -0.01258 0.04229 -0.03059 107.27439 2.14193 -708.27058 -0.00932 0.00000 0.00000 0.00000 - C 0.53340 3.88949 10.58288 -0.03824 -0.00107 0.01543 -108.12271 -104.54894 1355.71764 0.02092 0.00000 0.00000 0.00000 -32 -time= 800.000 (fs) Energy= -186.52677 (Hartree) Temperature= 391.754 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.88504 -0.21580 -0.55364 0.00815 0.03858 0.00638 -621.76469 203.22545 268.48849 0.00526 0.00000 0.00000 0.00000 - C 0.18259 -0.17049 -0.77409 0.02793 -0.00923 0.02688 -405.93975 -526.40708 -199.29374 -0.00904 0.00000 0.00000 0.00000 - C 6.59997 1.04164 -0.58729 -0.02358 0.00535 -0.00993 -610.75145 665.06561 56.88624 -0.00028 0.00000 0.00000 0.00000 - C -0.51941 1.05138 -0.69521 0.01522 0.00527 -0.01119 10.81140 -157.03880 -25.25019 0.00925 0.00000 0.00000 0.00000 - C 2.66047 0.13996 10.63451 -0.02755 0.01309 0.00249 537.23870 329.63360 697.14941 0.00805 0.00000 0.00000 0.00000 - C 5.45542 0.21561 10.41263 0.05556 -0.04933 -0.00825 377.30363 -28.08121 -458.63994 0.00456 0.00000 0.00000 0.00000 - C 3.37782 1.34829 10.63928 -0.02476 0.05092 -0.00641 81.62688 -229.91689 -40.40995 -0.01304 0.00000 0.00000 0.00000 - C 4.79993 1.42937 10.51626 -0.03987 -0.01398 -0.00183 27.53561 -384.34026 2.66171 0.01723 0.00000 0.00000 0.00000 - C 5.88628 2.28872 -0.56367 -0.01440 -0.00750 0.00305 104.69914 18.84357 -602.34183 -0.01467 0.00000 0.00000 0.00000 - C 0.21820 2.28645 -0.71949 -0.01436 -0.00364 0.01057 627.17607 790.37314 706.07742 -0.00481 0.00000 0.00000 0.00000 - C 6.60121 3.51128 -0.76446 -0.01548 -0.02268 0.02631 -362.93447 -790.31926 142.87790 0.00517 0.00000 0.00000 0.00000 - C -0.50132 3.49411 -0.79019 0.00131 0.02091 -0.00411 -71.37194 1244.45429 -750.82900 0.00914 0.00000 0.00000 0.00000 - C 2.60184 2.62594 10.63962 0.02610 -0.03296 0.00381 325.03068 80.52804 -794.75764 -0.01304 0.00000 0.00000 0.00000 - C 5.48254 2.63570 10.46948 0.03775 0.01707 -0.01263 -26.88373 -141.27849 274.92017 0.00195 0.00000 0.00000 0.00000 - C 3.33165 3.82547 10.50402 0.02839 0.00549 0.02125 860.72795 343.57939 220.34033 0.00147 0.00000 0.00000 0.00000 - C 4.81708 3.86524 10.46824 -0.05918 0.00699 -0.00154 257.45451 185.09049 -45.39446 -0.01099 0.00000 0.00000 0.00000 - C 1.61933 -0.15556 -0.50977 -0.01908 -0.03714 -0.01293 275.11808 -91.98712 -447.07945 -0.00861 0.00000 0.00000 0.00000 - C 4.49717 -0.14634 -0.27384 -0.03068 -0.00434 -0.02342 427.07399 -68.13250 451.00731 -0.01621 0.00000 0.00000 0.00000 - C 2.30486 1.04261 -0.42738 0.02636 0.03588 0.01141 153.22192 20.53223 -670.96130 -0.00345 0.00000 0.00000 0.00000 - C 3.76009 1.10390 -0.29821 -0.01835 -0.04212 -0.00180 -350.67508 -653.10593 -427.09433 0.00196 0.00000 0.00000 0.00000 - C 6.91517 0.13693 10.30058 -0.01783 0.01101 0.03221 714.08782 -74.94719 947.98364 -0.02617 0.00000 0.00000 0.00000 - C 1.18928 0.20315 10.70374 0.03527 0.00161 -0.01765 -40.34557 197.96071 30.71044 -0.01939 0.00000 0.00000 0.00000 - C 7.58914 1.39310 10.38834 0.02849 -0.02618 0.01217 348.20713 128.23915 -537.94080 0.01633 0.00000 0.00000 0.00000 - C 0.47734 1.44107 10.63365 -0.00098 -0.02772 -0.00509 -464.58884 -710.40190 -230.77889 -0.00118 0.00000 0.00000 0.00000 - C 1.61261 2.31558 -0.49711 0.00378 -0.05090 -0.01044 -1432.59685 -744.74899 -259.06389 0.00580 0.00000 0.00000 0.00000 - C 4.42966 2.30811 -0.36278 0.03921 0.02673 -0.00448 -163.04665 -576.29328 -248.79378 0.00396 0.00000 0.00000 0.00000 - C 2.33899 3.48368 -0.39972 -0.02672 0.06797 -0.00328 276.39615 1048.25254 1005.50301 0.01017 0.00000 0.00000 0.00000 - C 3.72117 3.56342 -0.29992 0.04048 -0.02315 -0.00300 -881.17719 -575.59696 344.75267 0.00637 0.00000 0.00000 0.00000 - C 6.93275 2.60609 10.38996 -0.04075 0.01182 0.01201 616.69846 874.89427 -625.95653 0.00859 0.00000 0.00000 0.00000 - C 1.17074 2.65797 10.71670 0.04145 -0.01058 -0.01585 -377.42500 -446.06923 630.67208 0.00916 0.00000 0.00000 0.00000 - C 7.63166 3.81335 10.50269 -0.00864 0.04407 -0.02557 55.29495 176.96368 -834.86094 -0.00417 0.00000 0.00000 0.00000 - C 0.53074 3.88840 10.59707 -0.03341 -0.00128 0.01178 -266.20188 -108.97108 1419.41581 0.02064 0.00000 0.00000 0.00000 -32 -time= 801.000 (fs) Energy= -186.53225 (Hartree) Temperature= 431.053 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.87916 -0.21217 -0.55069 0.01516 0.03202 0.00471 -588.03741 362.72775 294.75658 0.00382 0.00000 0.00000 0.00000 - C 0.17968 -0.17613 -0.77497 0.03085 0.00380 0.02591 -290.43572 -564.57556 -88.26400 -0.00524 0.00000 0.00000 0.00000 - C 6.59289 1.04851 -0.58713 -0.01327 -0.00364 -0.01134 -708.22068 687.18716 15.69637 0.00028 0.00000 0.00000 0.00000 - C -0.51867 1.05003 -0.69593 0.01139 0.01045 -0.01029 73.74714 -135.23830 -71.64819 0.00257 0.00000 0.00000 0.00000 - C 2.66470 0.14379 10.64158 -0.03051 0.00797 0.00081 423.34716 383.73703 707.32973 0.00731 0.00000 0.00000 0.00000 - C 5.46149 0.21329 10.40770 0.05248 -0.04647 -0.00548 607.06234 -232.04561 -492.85132 0.00330 0.00000 0.00000 0.00000 - C 3.37761 1.34810 10.63861 -0.02225 0.05301 -0.00681 -20.71101 -19.39847 -67.01739 -0.00837 0.00000 0.00000 0.00000 - C 4.79856 1.42494 10.51621 -0.03345 -0.01041 -0.00254 -137.27974 -442.12667 -5.03434 0.01559 0.00000 0.00000 0.00000 - C 5.88673 2.28859 -0.56957 -0.02040 -0.00801 0.00567 45.19801 -12.18382 -589.84312 -0.00908 0.00000 0.00000 0.00000 - C 0.22388 2.29420 -0.71199 -0.03128 -0.00994 0.00566 567.81376 775.30408 749.66904 -0.00136 0.00000 0.00000 0.00000 - C 6.59694 3.50244 -0.76194 -0.01202 -0.00571 0.02451 -426.92647 -884.09162 251.52075 0.00206 0.00000 0.00000 0.00000 - C -0.50198 3.50742 -0.79787 -0.00247 0.00340 -0.00054 -65.94325 1330.89651 -767.93305 0.00849 0.00000 0.00000 0.00000 - C 2.60617 2.62538 10.63182 0.02228 -0.03008 0.00690 432.98310 -55.73216 -779.14419 -0.01577 0.00000 0.00000 0.00000 - C 5.48383 2.63499 10.47171 0.03713 0.01684 -0.01393 129.20057 -70.69587 222.57983 -0.00095 0.00000 0.00000 0.00000 - C 3.34143 3.82913 10.50710 0.01966 0.00374 0.02088 978.14662 366.27999 308.06476 0.00112 0.00000 0.00000 0.00000 - C 4.81721 3.86738 10.46772 -0.05376 0.00367 -0.00146 12.78797 213.98243 -51.88727 -0.00767 0.00000 0.00000 0.00000 - C 1.62129 -0.15801 -0.51478 -0.01927 -0.03173 -0.01068 196.25216 -245.56134 -500.65981 -0.00690 0.00000 0.00000 0.00000 - C 4.50017 -0.14720 -0.27030 -0.03969 -0.00905 -0.02338 300.23140 -86.06868 354.05992 -0.01423 0.00000 0.00000 0.00000 - C 2.30748 1.04430 -0.43362 0.01784 0.03039 0.01120 262.23182 168.88263 -623.89616 -0.00309 0.00000 0.00000 0.00000 - C 3.75582 1.09563 -0.30256 -0.01182 -0.03379 -0.00110 -426.51816 -827.24639 -434.66537 0.00283 0.00000 0.00000 0.00000 - C 6.92158 0.13664 10.31139 -0.02274 0.01518 0.02616 640.40497 -29.43223 1081.04079 -0.02373 0.00000 0.00000 0.00000 - C 1.19033 0.20520 10.70332 0.03507 -0.00572 -0.01536 105.50708 204.61974 -42.36777 -0.02016 0.00000 0.00000 0.00000 - C 7.59380 1.39330 10.38346 0.02168 -0.02201 0.01355 466.02048 19.99859 -487.73759 0.01467 0.00000 0.00000 0.00000 - C 0.47265 1.43282 10.63113 0.00650 -0.01914 -0.00404 -468.60811 -824.99810 -251.95294 0.00366 0.00000 0.00000 0.00000 - C 1.59844 2.30602 -0.50014 0.02995 -0.02931 -0.00554 -1416.94393 -955.20158 -302.33612 0.00448 0.00000 0.00000 0.00000 - C 4.42965 2.30345 -0.36545 0.03385 0.02550 -0.00411 -0.92652 -465.80116 -267.42740 0.00020 0.00000 0.00000 0.00000 - C 2.34064 3.49697 -0.38980 -0.04158 0.04340 -0.00807 165.92626 1329.25757 991.80992 0.00815 0.00000 0.00000 0.00000 - C 3.71403 3.55670 -0.29660 0.05252 -0.01775 -0.00255 -713.76519 -671.30299 332.20996 0.00702 0.00000 0.00000 0.00000 - C 6.93723 2.61533 10.38420 -0.04436 -0.00061 0.01183 448.22247 923.76553 -576.41142 0.00564 0.00000 0.00000 0.00000 - C 1.16868 2.65308 10.72235 0.04335 -0.00774 -0.01741 -206.03329 -489.82999 565.01168 0.00471 0.00000 0.00000 0.00000 - C 7.63186 3.81694 10.49329 -0.00487 0.04358 -0.02003 19.58497 359.17262 -940.68076 0.00128 0.00000 0.00000 0.00000 - C 0.52670 3.88726 10.61175 -0.02619 -0.00179 0.00785 -404.31880 -114.28109 1468.00889 0.01936 0.00000 0.00000 0.00000 -32 -time= 802.000 (fs) Energy= -186.53589 (Hartree) Temperature= 461.774 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.87391 -0.20722 -0.54755 0.02075 0.02437 0.00310 -525.31892 495.10425 314.09624 0.00207 0.00000 0.00000 0.00000 - C 0.17805 -0.18162 -0.77479 0.03270 0.01736 0.02444 -162.85358 -548.87924 18.73341 -0.00108 0.00000 0.00000 0.00000 - C 6.58526 1.05523 -0.58744 -0.00196 -0.01268 -0.01264 -763.05402 672.12210 -31.32439 0.00072 0.00000 0.00000 0.00000 - C -0.51747 1.04911 -0.69707 0.00665 0.01474 -0.00912 120.87343 -92.02229 -114.33232 -0.00444 0.00000 0.00000 0.00000 - C 2.66767 0.14796 10.64869 -0.03161 0.00294 -0.00095 297.24481 416.69693 710.53691 0.00600 0.00000 0.00000 0.00000 - C 5.46973 0.20905 10.40255 0.04518 -0.04060 -0.00223 824.07143 -424.19502 -515.64357 0.00186 0.00000 0.00000 0.00000 - C 3.37648 1.35010 10.63765 -0.01926 0.05224 -0.00721 -112.69731 199.76651 -95.31717 -0.00293 0.00000 0.00000 0.00000 - C 4.79581 1.42009 10.51605 -0.02406 -0.00687 -0.00357 -275.53811 -485.18293 -15.65230 0.01266 0.00000 0.00000 0.00000 - C 5.88634 2.28814 -0.57524 -0.02574 -0.00800 0.00810 -39.10278 -45.32203 -566.54269 -0.00285 0.00000 0.00000 0.00000 - C 0.22827 2.30154 -0.70426 -0.04733 -0.01561 0.00050 438.50331 734.20339 772.95291 0.00200 0.00000 0.00000 0.00000 - C 6.59218 3.49336 -0.75842 -0.00762 0.01210 0.02235 -476.58980 -907.68824 352.73204 -0.00126 0.00000 0.00000 0.00000 - C -0.50274 3.52086 -0.80557 -0.00709 -0.01495 0.00328 -76.13735 1344.93785 -770.29530 0.00761 0.00000 0.00000 0.00000 - C 2.61142 2.62358 10.62432 0.01822 -0.02510 0.00988 525.12829 -180.09801 -750.73510 -0.01775 0.00000 0.00000 0.00000 - C 5.48666 2.63498 10.47336 0.03296 0.01503 -0.01488 282.75581 -1.08298 164.84612 -0.00347 0.00000 0.00000 0.00000 - C 3.35202 3.83295 10.51105 0.00902 0.00231 0.02040 1059.43847 381.75663 394.28444 0.00052 0.00000 0.00000 0.00000 - C 4.81511 3.86967 10.46714 -0.04489 -0.00012 -0.00145 -209.45556 229.16894 -58.04364 -0.00380 0.00000 0.00000 0.00000 - C 1.62246 -0.16178 -0.52023 -0.01833 -0.02311 -0.00812 116.60256 -376.77398 -544.94428 -0.00485 0.00000 0.00000 0.00000 - C 4.50153 -0.14843 -0.26773 -0.04628 -0.01340 -0.02320 136.17210 -123.47275 257.26260 -0.01142 0.00000 0.00000 0.00000 - C 2.31084 1.04724 -0.43940 0.00844 0.02227 0.01059 336.01807 294.53740 -577.70864 -0.00319 0.00000 0.00000 0.00000 - C 3.75107 1.08596 -0.30695 -0.00448 -0.02301 -0.00054 -475.36557 -966.97563 -439.34073 0.00330 0.00000 0.00000 0.00000 - C 6.92704 0.13697 10.32328 -0.02625 0.01902 0.01974 546.40437 33.31612 1189.08655 -0.02011 0.00000 0.00000 0.00000 - C 1.19284 0.20701 10.70226 0.03306 -0.01356 -0.01281 250.52816 180.95599 -106.00020 -0.02002 0.00000 0.00000 0.00000 - C 7.59935 1.39259 10.37914 0.01306 -0.01617 0.01477 555.67184 -71.02791 -431.85261 0.01249 0.00000 0.00000 0.00000 - C 0.46824 1.42378 10.62844 0.01510 -0.00972 -0.00290 -441.71216 -904.13125 -268.76977 0.00852 0.00000 0.00000 0.00000 - C 1.58551 2.29526 -0.50339 0.05376 -0.00849 -0.00052 -1293.10277 -1076.37185 -325.38012 0.00380 0.00000 0.00000 0.00000 - C 4.43104 2.29985 -0.36830 0.02680 0.02176 -0.00352 139.07165 -360.36890 -284.54527 -0.00364 0.00000 0.00000 0.00000 - C 2.34059 3.51206 -0.38022 -0.05111 0.01853 -0.01240 -5.94518 1508.69945 958.31331 0.00591 0.00000 0.00000 0.00000 - C 3.70907 3.54926 -0.29338 0.06058 -0.01186 -0.00227 -496.59836 -744.71072 321.55523 0.00731 0.00000 0.00000 0.00000 - C 6.93988 2.62454 10.37892 -0.04473 -0.01251 0.01150 264.84950 921.23186 -527.62793 0.00245 0.00000 0.00000 0.00000 - C 1.16842 2.64786 10.72728 0.04285 -0.00473 -0.01883 -26.76744 -521.85813 492.90704 -0.00022 0.00000 0.00000 0.00000 - C 7.63185 3.82234 10.48305 -0.00156 0.04049 -0.01415 -0.51176 539.36277 -1023.60056 0.00657 0.00000 0.00000 0.00000 - C 0.52157 3.88604 10.62675 -0.01715 -0.00258 0.00361 -512.58314 -121.69832 1500.34980 0.01722 0.00000 0.00000 0.00000 -32 -time= 803.000 (fs) Energy= -186.53716 (Hartree) Temperature= 478.036 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86951 -0.20126 -0.54428 0.02437 0.01615 0.00174 -439.49175 595.84693 326.79369 0.00015 0.00000 0.00000 0.00000 - C 0.17778 -0.18639 -0.77359 0.03321 0.03028 0.02258 -27.63040 -477.09912 119.66507 0.00298 0.00000 0.00000 0.00000 - C 6.57755 1.06143 -0.58828 0.00932 -0.02117 -0.01373 -771.09394 619.67366 -83.72056 0.00107 0.00000 0.00000 0.00000 - C -0.51598 1.04880 -0.69859 0.00150 0.01806 -0.00772 148.39587 -31.07943 -152.16066 -0.01112 0.00000 0.00000 0.00000 - C 2.66934 0.15225 10.65575 -0.03077 -0.00156 -0.00275 166.60709 428.85272 706.50407 0.00413 0.00000 0.00000 0.00000 - C 5.47984 0.20313 10.39730 0.03401 -0.03239 0.00138 1010.90714 -592.07378 -524.97847 0.00029 0.00000 0.00000 0.00000 - C 3.37456 1.35426 10.63640 -0.01588 0.04838 -0.00755 -192.29230 415.72943 -125.24486 0.00294 0.00000 0.00000 0.00000 - C 4.79206 1.41496 10.51574 -0.01254 -0.00350 -0.00477 -374.98296 -513.61102 -30.51860 0.00866 0.00000 0.00000 0.00000 - C 5.88488 2.28736 -0.58057 -0.02983 -0.00740 0.01020 -145.48315 -78.41053 -533.16283 0.00352 0.00000 0.00000 0.00000 - C 0.23070 2.30824 -0.69651 -0.06031 -0.02045 -0.00451 242.86789 669.66153 774.88140 0.00489 0.00000 0.00000 0.00000 - C 6.58710 3.48478 -0.75396 -0.00274 0.02936 0.01995 -508.06833 -857.69076 445.02764 -0.00447 0.00000 0.00000 0.00000 - C -0.50379 3.53370 -0.81314 -0.01197 -0.03263 0.00723 -105.41201 1283.12396 -756.86745 0.00665 0.00000 0.00000 0.00000 - C 2.61743 2.62074 10.61722 0.01391 -0.01821 0.01266 600.48383 -283.86691 -710.02687 -0.01895 0.00000 0.00000 0.00000 - C 5.49085 2.63559 10.47439 0.02576 0.01193 -0.01549 419.08972 61.04188 103.21533 -0.00544 0.00000 0.00000 0.00000 - C 3.36299 3.83686 10.51583 -0.00308 0.00117 0.01974 1096.76324 391.27753 478.49554 -0.00025 0.00000 0.00000 0.00000 - C 4.81116 3.87196 10.46650 -0.03292 -0.00407 -0.00152 -395.03097 228.65633 -64.16896 0.00045 0.00000 0.00000 0.00000 - C 1.62286 -0.16650 -0.52601 -0.01700 -0.01196 -0.00553 40.85886 -472.34018 -578.64947 -0.00240 0.00000 0.00000 0.00000 - C 4.50098 -0.15022 -0.26612 -0.04979 -0.01723 -0.02295 -55.11766 -178.89253 161.20426 -0.00807 0.00000 0.00000 0.00000 - C 2.31455 1.05111 -0.44474 -0.00084 0.01256 0.00975 370.97411 386.61855 -534.04666 -0.00361 0.00000 0.00000 0.00000 - C 3.74613 1.07534 -0.31137 0.00293 -0.01087 -0.00010 -493.84197 -1062.10577 -441.70403 0.00348 0.00000 0.00000 0.00000 - C 6.93142 0.13809 10.33599 -0.02805 0.02220 0.01313 437.93329 111.92594 1270.57760 -0.01544 0.00000 0.00000 0.00000 - C 1.19671 0.20826 10.70067 0.02950 -0.02126 -0.01008 387.25406 124.87508 -159.07885 -0.01898 0.00000 0.00000 0.00000 - C 7.60545 1.39121 10.37543 0.00341 -0.00930 0.01583 609.69824 -137.90146 -370.88916 0.01000 0.00000 0.00000 0.00000 - C 0.46445 1.41434 10.62563 0.02426 -0.00007 -0.00169 -379.24225 -944.31350 -280.88793 0.01310 0.00000 0.00000 0.00000 - C 1.57481 2.28415 -0.50667 0.07246 0.01042 0.00406 -1070.79579 -1111.49000 -327.63803 0.00351 0.00000 0.00000 0.00000 - C 4.43354 2.29714 -0.37129 0.01871 0.01628 -0.00274 249.90734 -270.40138 -299.22736 -0.00719 0.00000 0.00000 0.00000 - C 2.33841 3.52791 -0.37115 -0.05374 -0.00569 -0.01592 -217.20146 1585.30525 906.91397 0.00371 0.00000 0.00000 0.00000 - C 3.70660 3.54132 -0.29026 0.06351 -0.00566 -0.00224 -246.07197 -793.76781 312.05425 0.00690 0.00000 0.00000 0.00000 - C 6.94068 2.63323 10.37412 -0.04201 -0.02260 0.01108 79.95238 869.51072 -480.20301 -0.00081 0.00000 0.00000 0.00000 - C 1.16992 2.64244 10.73143 0.04021 -0.00174 -0.02010 150.43230 -541.44519 414.92853 -0.00536 0.00000 0.00000 0.00000 - C 7.63178 3.82940 10.47223 0.00109 0.03463 -0.00814 -6.90360 706.75041 -1082.24893 0.01127 0.00000 0.00000 0.00000 - C 0.51574 3.88472 10.64191 -0.00697 -0.00359 -0.00095 -583.46485 -132.36055 1515.16136 0.01440 0.00000 0.00000 0.00000 -32 -time= 804.000 (fs) Energy= -186.53613 (Hartree) Temperature= 478.486 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86613 -0.19464 -0.54094 0.02566 0.00781 0.00070 -338.68465 662.61557 333.86446 -0.00177 0.00000 0.00000 0.00000 - C 0.17887 -0.18991 -0.77146 0.03197 0.04115 0.02034 109.69766 -351.93253 212.93411 0.00643 0.00000 0.00000 0.00000 - C 6.57022 1.06675 -0.58969 0.01960 -0.02844 -0.01456 -732.52112 532.13658 -140.60630 0.00139 0.00000 0.00000 0.00000 - C -0.51444 1.04923 -0.70044 -0.00349 0.02028 -0.00620 154.62656 43.59133 -184.20076 -0.01681 0.00000 0.00000 0.00000 - C 2.66973 0.15647 10.66270 -0.02810 -0.00520 -0.00459 39.43056 422.38141 695.00630 0.00180 0.00000 0.00000 0.00000 - C 5.49136 0.19587 10.39210 0.01968 -0.02257 0.00517 1151.56970 -725.99751 -519.38032 -0.00133 0.00000 0.00000 0.00000 - C 3.37198 1.36041 10.63483 -0.01194 0.04133 -0.00781 -257.93178 615.77062 -156.55975 0.00885 0.00000 0.00000 0.00000 - C 4.78779 1.40968 10.51524 0.00002 -0.00028 -0.00612 -426.78843 -528.07125 -50.35486 0.00385 0.00000 0.00000 0.00000 - C 5.88220 2.28627 -0.58548 -0.03206 -0.00622 0.01183 -268.79172 -109.01867 -491.11231 0.00948 0.00000 0.00000 0.00000 - C 0.23063 2.31409 -0.68895 -0.06813 -0.02446 -0.00899 -6.46354 585.09383 756.13954 0.00702 0.00000 0.00000 0.00000 - C 6.58190 3.47742 -0.74869 0.00198 0.04479 0.01740 -519.37919 -736.30479 527.42352 -0.00735 0.00000 0.00000 0.00000 - C -0.50534 3.54518 -0.82041 -0.01636 -0.04796 0.01124 -154.88515 1148.18743 -727.08781 0.00569 0.00000 0.00000 0.00000 - C 2.62401 2.61715 10.61064 0.00928 -0.00967 0.01523 658.04664 -359.14909 -657.79301 -0.01934 0.00000 0.00000 0.00000 - C 5.49611 2.63670 10.47478 0.01622 0.00785 -0.01579 525.61406 110.34685 39.05442 -0.00672 0.00000 0.00000 0.00000 - C 3.37383 3.84083 10.52143 -0.01614 0.00029 0.01893 1084.06252 396.10228 560.02019 -0.00114 0.00000 0.00000 0.00000 - C 4.80585 3.87408 10.46580 -0.01843 -0.00785 -0.00165 -531.09064 211.81466 -70.56019 0.00484 0.00000 0.00000 0.00000 - C 1.62257 -0.17172 -0.53203 -0.01584 0.00083 -0.00307 -29.39272 -521.79899 -601.60991 0.00051 0.00000 0.00000 0.00000 - C 4.49837 -0.15272 -0.26545 -0.04980 -0.02035 -0.02270 -260.95851 -250.13201 66.21137 -0.00449 0.00000 0.00000 0.00000 - C 2.31823 1.05550 -0.44968 -0.00913 0.00235 0.00879 367.55116 438.55668 -493.85316 -0.00412 0.00000 0.00000 0.00000 - C 3.74131 1.06427 -0.31579 0.00962 0.00154 0.00024 -481.68678 -1107.06083 -442.23337 0.00351 0.00000 0.00000 0.00000 - C 6.93464 0.14013 10.34923 -0.02805 0.02451 0.00654 321.99449 203.69112 1324.74619 -0.00986 0.00000 0.00000 0.00000 - C 1.20180 0.20863 10.69866 0.02448 -0.02810 -0.00719 509.27054 36.98206 -200.86597 -0.01708 0.00000 0.00000 0.00000 - C 7.61169 1.38945 10.37238 -0.00631 -0.00197 0.01679 623.84972 -176.34142 -305.52752 0.00734 0.00000 0.00000 0.00000 - C 0.46166 1.40489 10.62275 0.03328 0.00917 -0.00052 -278.88993 -944.61163 -287.99729 0.01709 0.00000 0.00000 0.00000 - C 1.56709 2.27346 -0.50978 0.08390 0.02705 0.00775 -771.16285 -1068.41207 -310.94567 0.00317 0.00000 0.00000 0.00000 - C 4.43681 2.29511 -0.37440 0.01022 0.00984 -0.00183 327.28786 -203.11116 -310.68285 -0.01007 0.00000 0.00000 0.00000 - C 2.33402 3.54353 -0.36274 -0.04918 -0.02884 -0.01851 -439.34695 1561.75702 840.96530 0.00171 0.00000 0.00000 0.00000 - C 3.70677 3.53315 -0.28724 0.06081 0.00070 -0.00242 16.55536 -817.18779 302.68888 0.00570 0.00000 0.00000 0.00000 - C 6.93974 2.64099 10.36977 -0.03640 -0.03008 0.01058 -93.68867 776.05760 -434.50541 -0.00394 0.00000 0.00000 0.00000 - C 1.17309 2.63696 10.73475 0.03587 0.00115 -0.02112 316.70988 -548.65910 331.71027 -0.01039 0.00000 0.00000 0.00000 - C 7.63176 3.83790 10.46107 0.00297 0.02620 -0.00213 -2.36100 849.90477 -1116.01785 0.01496 0.00000 0.00000 0.00000 - C 0.50961 3.88324 10.65702 0.00358 -0.00480 -0.00575 -612.24306 -147.20095 1511.12977 0.01107 0.00000 0.00000 0.00000 -32 -time= 805.000 (fs) Energy= -186.53333 (Hartree) Temperature= 465.342 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86380 -0.18769 -0.53757 0.02457 -0.00034 0.00006 -232.56552 694.91103 336.69651 -0.00349 0.00000 0.00000 0.00000 - C 0.18129 -0.19173 -0.76849 0.02852 0.04866 0.01774 241.91695 -181.78993 296.96541 0.00889 0.00000 0.00000 0.00000 - C 6.56371 1.07089 -0.59170 0.02806 -0.03378 -0.01507 -651.44440 414.55857 -200.86961 0.00175 0.00000 0.00000 0.00000 - C -0.51303 1.05051 -0.70253 -0.00796 0.02135 -0.00460 140.23090 127.43774 -209.91597 -0.02095 0.00000 0.00000 0.00000 - C 2.66897 0.16048 10.66946 -0.02372 -0.00778 -0.00631 -76.73267 400.86930 675.96599 -0.00079 0.00000 0.00000 0.00000 - C 5.50369 0.18767 10.38712 0.00312 -0.01198 0.00894 1232.98232 -819.34418 -498.09784 -0.00285 0.00000 0.00000 0.00000 - C 3.36891 1.36828 10.63294 -0.00740 0.03127 -0.00794 -307.28863 786.66020 -188.90757 0.01440 0.00000 0.00000 0.00000 - C 4.78352 1.40438 10.51448 0.01236 0.00277 -0.00745 -426.67311 -529.23331 -75.71968 -0.00147 0.00000 0.00000 0.00000 - C 5.87818 2.28492 -0.58990 -0.03181 -0.00447 0.01294 -401.30996 -134.75653 -442.29054 0.01455 0.00000 0.00000 0.00000 - C 0.22775 2.31893 -0.68176 -0.06933 -0.02759 -0.01268 -288.11521 483.97017 718.87640 0.00831 0.00000 0.00000 0.00000 - C 6.57679 3.47191 -0.74270 0.00596 0.05719 0.01483 -511.16973 -551.12299 599.30667 -0.00970 0.00000 0.00000 0.00000 - C -0.50756 3.55468 -0.82722 -0.01942 -0.05935 0.01519 -222.49126 949.88379 -680.70357 0.00468 0.00000 0.00000 0.00000 - C 2.63097 2.61316 10.60469 0.00422 0.00023 0.01757 696.45983 -399.14120 -594.88782 -0.01888 0.00000 0.00000 0.00000 - C 5.50203 2.63813 10.47452 0.00506 0.00314 -0.01579 592.68247 142.77773 -26.29184 -0.00721 0.00000 0.00000 0.00000 - C 3.38400 3.84480 10.52781 -0.02936 -0.00044 0.01788 1017.36944 397.27373 638.19322 -0.00212 0.00000 0.00000 0.00000 - C 4.79978 3.87587 10.46502 -0.00241 -0.01117 -0.00186 -607.27375 179.34852 -77.46633 0.00905 0.00000 0.00000 0.00000 - C 1.62162 -0.17690 -0.53817 -0.01510 0.01419 -0.00086 -94.87016 -518.38464 -614.38166 0.00392 0.00000 0.00000 0.00000 - C 4.49370 -0.15607 -0.26573 -0.04621 -0.02254 -0.02252 -466.84031 -334.27024 -27.73139 -0.00100 0.00000 0.00000 0.00000 - C 2.32152 1.05998 -0.45425 -0.01567 -0.00751 0.00783 329.81489 448.25839 -457.56787 -0.00443 0.00000 0.00000 0.00000 - C 3.73689 1.05326 -0.32021 0.01501 0.01329 0.00048 -441.86806 -1100.70271 -441.31661 0.00338 0.00000 0.00000 0.00000 - C 6.93670 0.14318 10.36275 -0.02614 0.02566 0.00023 206.05049 305.03039 1351.69186 -0.00357 0.00000 0.00000 0.00000 - C 1.20791 0.20784 10.69635 0.01828 -0.03355 -0.00423 610.50184 -79.20749 -230.68802 -0.01438 0.00000 0.00000 0.00000 - C 7.61767 1.38760 10.37002 -0.01517 0.00532 0.01766 597.80463 -184.49322 -236.18761 0.00461 0.00000 0.00000 0.00000 - C 0.46024 1.39582 10.61985 0.04136 0.01749 0.00049 -141.26591 -906.69500 -290.20437 0.02021 0.00000 0.00000 0.00000 - C 1.56285 2.26390 -0.51257 0.08681 0.04146 0.01033 -424.23819 -956.58574 -278.97269 0.00238 0.00000 0.00000 0.00000 - C 4.44051 2.29349 -0.37758 0.00185 0.00308 -0.00081 369.56258 -162.43204 -318.30710 -0.01198 0.00000 0.00000 0.00000 - C 2.32759 3.55796 -0.35510 -0.03850 -0.05059 -0.02011 -642.66183 1442.50600 764.36541 -0.00014 0.00000 0.00000 0.00000 - C 3.70945 3.52500 -0.28431 0.05293 0.00706 -0.00280 268.01190 -814.30584 292.60694 0.00384 0.00000 0.00000 0.00000 - C 6.93730 2.64751 10.36587 -0.02830 -0.03446 0.01000 -244.15356 651.69946 -390.84910 -0.00670 0.00000 0.00000 0.00000 - C 1.17774 2.63152 10.73719 0.03032 0.00382 -0.02184 465.06098 -543.90915 244.32688 -0.01503 0.00000 0.00000 0.00000 - C 7.63186 3.84749 10.44982 0.00414 0.01572 0.00371 9.92808 958.22799 -1124.90652 0.01733 0.00000 0.00000 0.00000 - C 0.50364 3.88157 10.67189 0.01368 -0.00611 -0.01066 -597.41505 -167.03881 1487.26843 0.00741 0.00000 0.00000 0.00000 -32 -time= 806.000 (fs) Energy= -186.52948 (Hartree) Temperature= 442.864 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86249 -0.18075 -0.53421 0.02131 -0.00807 -0.00030 -130.94079 693.49095 336.87957 -0.00484 0.00000 0.00000 0.00000 - C 0.18489 -0.19154 -0.76479 0.02252 0.05185 0.01476 359.86380 19.39398 370.25487 0.01011 0.00000 0.00000 0.00000 - C 6.55835 1.07364 -0.59433 0.03413 -0.03662 -0.01523 -535.40093 274.88204 -263.23776 0.00216 0.00000 0.00000 0.00000 - C -0.51196 1.05266 -0.70482 -0.01166 0.02120 -0.00300 107.36544 215.69585 -228.96818 -0.02317 0.00000 0.00000 0.00000 - C 2.66722 0.16417 10.67596 -0.01791 -0.00928 -0.00800 -174.77211 368.70978 649.83622 -0.00338 0.00000 0.00000 0.00000 - C 5.51615 0.17898 10.38251 -0.01459 -0.00134 0.01250 1245.91366 -868.87729 -461.16715 -0.00410 0.00000 0.00000 0.00000 - C 3.36553 1.37744 10.63073 -0.00209 0.01862 -0.00795 -337.85689 915.92546 -221.78013 0.01921 0.00000 0.00000 0.00000 - C 4.77977 1.39921 10.51342 0.02339 0.00567 -0.00862 -375.52245 -517.76989 -106.55632 -0.00701 0.00000 0.00000 0.00000 - C 5.87285 2.28339 -0.59379 -0.02866 -0.00222 0.01350 -532.81289 -153.22097 -388.85235 0.01832 0.00000 0.00000 0.00000 - C 0.22200 2.32263 -0.67510 -0.06361 -0.02983 -0.01553 -574.73562 369.88015 666.40708 0.00884 0.00000 0.00000 0.00000 - C 6.57193 3.46876 -0.73609 0.00873 0.06561 0.01238 -486.49269 -314.68926 660.59194 -0.01141 0.00000 0.00000 0.00000 - C -0.51059 3.56172 -0.83340 -0.02051 -0.06563 0.01907 -302.77452 704.47781 -617.93694 0.00350 0.00000 0.00000 0.00000 - C 2.63811 2.60918 10.59947 -0.00123 0.01108 0.01963 713.92562 -398.17251 -522.29722 -0.01758 0.00000 0.00000 0.00000 - C 5.50817 2.63968 10.47360 -0.00681 -0.00180 -0.01551 613.63528 155.76214 -91.61273 -0.00690 0.00000 0.00000 0.00000 - C 3.39296 3.84875 10.53493 -0.04172 -0.00097 0.01661 896.00946 395.43392 712.05567 -0.00319 0.00000 0.00000 0.00000 - C 4.79361 3.87720 10.46417 0.01379 -0.01388 -0.00211 -617.19251 133.17583 -85.19543 0.01276 0.00000 0.00000 0.00000 - C 1.62005 -0.18150 -0.54435 -0.01457 0.02696 0.00110 -157.25598 -459.70568 -617.97251 0.00770 0.00000 0.00000 0.00000 - C 4.48712 -0.16034 -0.26694 -0.03923 -0.02348 -0.02235 -657.86126 -427.46753 -120.89868 0.00217 0.00000 0.00000 0.00000 - C 2.32417 1.06415 -0.45850 -0.02004 -0.01626 0.00700 265.05531 417.20001 -425.23967 -0.00428 0.00000 0.00000 0.00000 - C 3.73310 1.04280 -0.32460 0.01869 0.02362 0.00064 -379.76113 -1045.77172 -439.36441 0.00308 0.00000 0.00000 0.00000 - C 6.93768 0.14729 10.37628 -0.02249 0.02545 -0.00567 97.98937 411.12596 1352.57926 0.00316 0.00000 0.00000 0.00000 - C 1.21477 0.20566 10.69387 0.01113 -0.03711 -0.00129 686.10706 -217.94267 -248.21491 -0.01097 0.00000 0.00000 0.00000 - C 7.62302 1.38598 10.36838 -0.02223 0.01218 0.01858 535.12270 -162.51894 -163.21177 0.00186 0.00000 0.00000 0.00000 - C 0.46054 1.38748 10.61697 0.04769 0.02439 0.00122 29.77401 -834.36793 -288.22786 0.02221 0.00000 0.00000 0.00000 - C 1.56220 2.25604 -0.51493 0.08134 0.05373 0.01183 -65.29293 -785.14956 -236.30526 0.00088 0.00000 0.00000 0.00000 - C 4.44428 2.29199 -0.38080 -0.00592 -0.00361 0.00026 377.25984 -149.69559 -321.70843 -0.01276 0.00000 0.00000 0.00000 - C 2.31957 3.57029 -0.34829 -0.02369 -0.07026 -0.02097 -801.82931 1233.34416 681.16991 -0.00195 0.00000 0.00000 0.00000 - C 3.71432 3.51715 -0.28150 0.04092 0.01309 -0.00328 486.89956 -785.13814 280.99748 0.00165 0.00000 0.00000 0.00000 - C 6.93369 2.65260 10.36237 -0.01831 -0.03581 0.00935 -361.11549 509.23519 -349.53698 -0.00884 0.00000 0.00000 0.00000 - C 1.18364 2.62624 10.73873 0.02400 0.00621 -0.02222 590.43089 -528.13473 153.95990 -0.01898 0.00000 0.00000 0.00000 - C 7.63213 3.85772 10.43872 0.00474 0.00408 0.00930 27.09094 1023.20583 -1109.60661 0.01819 0.00000 0.00000 0.00000 - C 0.49823 3.87965 10.68632 0.02265 -0.00748 -0.01556 -540.82544 -192.31664 1443.15936 0.00356 0.00000 0.00000 0.00000 -32 -time= 807.000 (fs) Energy= -186.52536 (Hartree) Temperature= 416.010 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86206 -0.17415 -0.53085 0.01639 -0.01518 -0.00042 -42.80236 660.12694 335.63825 -0.00568 0.00000 0.00000 0.00000 - C 0.18942 -0.18920 -0.76047 0.01399 0.05045 0.01141 453.01642 233.74784 431.25507 0.01012 0.00000 0.00000 0.00000 - C 6.55441 1.07488 -0.59759 0.03746 -0.03659 -0.01506 -394.25098 123.46542 -326.21373 0.00257 0.00000 0.00000 0.00000 - C -0.51137 1.05570 -0.70724 -0.01444 0.01976 -0.00143 59.19362 303.35357 -241.40594 -0.02339 0.00000 0.00000 0.00000 - C 2.66473 0.16747 10.68213 -0.01099 -0.00982 -0.00953 -248.80806 330.33367 616.72812 -0.00568 0.00000 0.00000 0.00000 - C 5.52800 0.17024 10.37841 -0.03214 0.00872 0.01564 1185.60417 -874.42386 -409.51112 -0.00490 0.00000 0.00000 0.00000 - C 3.36207 1.38737 10.62818 0.00405 0.00417 -0.00782 -346.45700 992.90351 -254.67218 0.02293 0.00000 0.00000 0.00000 - C 4.77698 1.39426 10.51200 0.03213 0.00836 -0.00952 -278.79590 -494.32722 -142.19249 -0.01242 0.00000 0.00000 0.00000 - C 5.86634 2.28176 -0.59712 -0.02249 0.00037 0.01352 -651.27592 -162.39644 -333.03685 0.02054 0.00000 0.00000 0.00000 - C 0.21363 2.32509 -0.66908 -0.05200 -0.03094 -0.01763 -837.72598 246.53923 602.16383 0.00885 0.00000 0.00000 0.00000 - C 6.56742 3.46833 -0.72897 0.00998 0.06946 0.01008 -450.38292 -43.42631 711.74378 -0.01242 0.00000 0.00000 0.00000 - C -0.51447 3.56605 -0.83879 -0.01931 -0.06634 0.02283 -387.53045 433.12985 -539.12193 0.00202 0.00000 0.00000 0.00000 - C 2.64520 2.60565 10.59506 -0.00695 0.02231 0.02139 708.86512 -352.38458 -441.16095 -0.01541 0.00000 0.00000 0.00000 - C 5.51403 2.64117 10.47204 -0.01850 -0.00666 -0.01505 585.50199 148.28942 -155.76480 -0.00584 0.00000 0.00000 0.00000 - C 3.40020 3.85267 10.54274 -0.05196 -0.00145 0.01515 723.55812 391.39868 780.72691 -0.00438 0.00000 0.00000 0.00000 - C 4.78800 3.87796 10.46323 0.02857 -0.01591 -0.00237 -560.15799 75.79317 -93.93254 0.01563 0.00000 0.00000 0.00000 - C 1.61787 -0.18498 -0.55049 -0.01376 0.03776 0.00293 -217.45742 -348.25407 -613.46070 0.01158 0.00000 0.00000 0.00000 - C 4.47892 -0.16559 -0.26907 -0.02946 -0.02290 -0.02212 -820.03481 -524.57582 -213.32757 0.00488 0.00000 0.00000 0.00000 - C 2.32600 1.06765 -0.46247 -0.02209 -0.02335 0.00631 182.22890 349.94733 -396.33269 -0.00354 0.00000 0.00000 0.00000 - C 3.73007 1.03332 -0.32897 0.02042 0.03199 0.00070 -302.44287 -948.13396 -436.72581 0.00252 0.00000 0.00000 0.00000 - C 6.93773 0.15245 10.38957 -0.01732 0.02370 -0.01101 5.01733 516.33888 1329.13338 0.01001 0.00000 0.00000 0.00000 - C 1.22209 0.20194 10.69133 0.00332 -0.03850 0.00161 732.16325 -371.38246 -253.55256 -0.00701 0.00000 0.00000 0.00000 - C 7.62745 1.38485 10.36752 -0.02667 0.01837 0.01959 443.25904 -112.16852 -86.39421 -0.00084 0.00000 0.00000 0.00000 - C 0.46281 1.38014 10.61414 0.05147 0.02959 0.00157 226.96829 -733.55237 -283.20119 0.02291 0.00000 0.00000 0.00000 - C 1.56491 2.25041 -0.51680 0.06899 0.06365 0.01242 271.03566 -563.00202 -187.40865 -0.00130 0.00000 0.00000 0.00000 - C 4.44781 2.29035 -0.38401 -0.01285 -0.00981 0.00139 352.83003 -164.61438 -320.64953 -0.01240 0.00000 0.00000 0.00000 - C 2.31058 3.57972 -0.34234 -0.00730 -0.08662 -0.02131 -899.75786 942.84870 594.44870 -0.00390 0.00000 0.00000 0.00000 - C 3.72088 3.50984 -0.27883 0.02629 0.01835 -0.00385 656.13205 -731.03097 267.42628 -0.00043 0.00000 0.00000 0.00000 - C 6.92932 2.65621 10.35926 -0.00718 -0.03452 0.00855 -436.78627 361.15229 -310.89940 -0.01019 0.00000 0.00000 0.00000 - C 1.19054 2.62121 10.73935 0.01737 0.00819 -0.02225 689.70672 -502.47281 62.08445 -0.02200 0.00000 0.00000 0.00000 - C 7.63260 3.86812 10.42801 0.00499 -0.00772 0.01467 46.73137 1040.05187 -1071.18835 0.01752 0.00000 0.00000 0.00000 - C 0.49376 3.87742 10.70011 0.02988 -0.00882 -0.02038 -447.14531 -223.27459 1378.80444 -0.00032 0.00000 0.00000 0.00000 -32 -time= 808.000 (fs) Energy= -186.52173 (Hartree) Temperature= 389.877 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86231 -0.16818 -0.52751 0.01039 -0.02143 -0.00045 24.98173 597.34513 333.89754 -0.00593 0.00000 0.00000 0.00000 - C 0.19453 -0.18478 -0.75569 0.00339 0.04488 0.00778 510.86711 442.31723 478.42723 0.00915 0.00000 0.00000 0.00000 - C 6.55202 1.07460 -0.60147 0.03791 -0.03366 -0.01454 -239.36404 -27.83741 -388.47984 0.00288 0.00000 0.00000 0.00000 - C -0.51137 1.05955 -0.70971 -0.01633 0.01695 0.00005 -0.50356 385.06321 -247.31238 -0.02173 0.00000 0.00000 0.00000 - C 2.66179 0.17037 10.68790 -0.00336 -0.00966 -0.01089 -294.21771 289.71432 577.32783 -0.00742 0.00000 0.00000 0.00000 - C 5.53853 0.16186 10.37497 -0.04809 0.01780 0.01827 1052.71465 -838.37500 -344.82637 -0.00510 0.00000 0.00000 0.00000 - C 3.35877 1.39747 10.62531 0.01082 -0.01102 -0.00752 -329.68676 1010.13970 -287.00752 0.02529 0.00000 0.00000 0.00000 - C 4.77552 1.38967 10.51018 0.03786 0.01082 -0.01013 -145.93238 -459.75202 -181.54411 -0.01742 0.00000 0.00000 0.00000 - C 5.85890 2.28015 -0.59989 -0.01362 0.00305 0.01309 -744.23270 -160.87904 -277.15585 0.02114 0.00000 0.00000 0.00000 - C 0.20310 2.32628 -0.66378 -0.03640 -0.03059 -0.01911 -1052.70716 118.61065 529.28406 0.00860 0.00000 0.00000 0.00000 - C 6.56333 3.47076 -0.72144 0.00971 0.06864 0.00798 -409.10845 243.76150 753.41535 -0.01272 0.00000 0.00000 0.00000 - C -0.51914 3.56764 -0.84324 -0.01598 -0.06183 0.02642 -467.34051 158.83640 -444.72704 0.00010 0.00000 0.00000 0.00000 - C 2.65200 2.60305 10.59153 -0.01266 0.03312 0.02282 680.12428 -260.14496 -352.72726 -0.01247 0.00000 0.00000 0.00000 - C 5.51912 2.64237 10.46986 -0.02907 -0.01117 -0.01443 509.03461 120.74190 -218.00728 -0.00413 0.00000 0.00000 0.00000 - C 3.40529 3.85652 10.55117 -0.05885 -0.00185 0.01341 508.73473 385.39048 843.37675 -0.00570 0.00000 0.00000 0.00000 - C 4.78358 3.87806 10.46219 0.04027 -0.01723 -0.00249 -442.02440 9.98667 -103.73194 0.01742 0.00000 0.00000 0.00000 - C 1.61513 -0.18690 -0.55650 -0.01199 0.04520 0.00481 -274.33896 -192.12285 -601.34375 0.01514 0.00000 0.00000 0.00000 - C 4.46950 -0.17178 -0.27212 -0.01778 -0.02048 -0.02180 -941.80613 -619.25175 -304.77243 0.00706 0.00000 0.00000 0.00000 - C 2.32690 1.07018 -0.46617 -0.02205 -0.02838 0.00586 90.89224 253.39724 -370.23440 -0.00221 0.00000 0.00000 0.00000 - C 3.72789 1.02516 -0.33331 0.02037 0.03803 0.00067 -217.98405 -815.89150 -433.83587 0.00167 0.00000 0.00000 0.00000 - C 6.93707 0.15860 10.40240 -0.01122 0.02035 -0.01574 -66.57039 614.29839 1283.59998 0.01659 0.00000 0.00000 0.00000 - C 1.22955 0.19664 10.68886 -0.00483 -0.03757 0.00427 745.91533 -530.56956 -246.91410 -0.00263 0.00000 0.00000 0.00000 - C 7.63078 1.38449 10.36747 -0.02812 0.02362 0.02070 332.99305 -36.24626 -5.41434 -0.00339 0.00000 0.00000 0.00000 - C 0.46721 1.37403 10.61137 0.05225 0.03290 0.00148 439.78549 -611.23545 -276.73045 0.02220 0.00000 0.00000 0.00000 - C 1.57047 2.24742 -0.51816 0.05209 0.07079 0.01242 556.28136 -299.84294 -136.05172 -0.00391 0.00000 0.00000 0.00000 - C 4.45081 2.28829 -0.38715 -0.01869 -0.01518 0.00248 299.72978 -205.16691 -314.91979 -0.01098 0.00000 0.00000 0.00000 - C 2.30128 3.58556 -0.33728 0.00835 -0.09817 -0.02152 -929.94344 584.71596 506.35824 -0.00613 0.00000 0.00000 0.00000 - C 3.72853 3.50329 -0.27631 0.01044 0.02224 -0.00449 764.83094 -655.15209 251.50258 -0.00213 0.00000 0.00000 0.00000 - C 6.92466 2.65840 10.35651 0.00424 -0.03119 0.00773 -466.45108 218.40288 -275.55139 -0.01070 0.00000 0.00000 0.00000 - C 1.19816 2.61653 10.73905 0.01079 0.00982 -0.02193 761.55007 -468.60306 -29.91204 -0.02391 0.00000 0.00000 0.00000 - C 7.63327 3.87820 10.41791 0.00504 -0.01877 0.01978 67.37400 1008.11799 -1010.53067 0.01545 0.00000 0.00000 0.00000 - C 0.49052 3.87482 10.71305 0.03499 -0.01003 -0.02509 -323.59767 -259.76886 1294.54098 -0.00407 0.00000 0.00000 0.00000 -32 -time= 809.000 (fs) Energy= -186.51928 (Hartree) Temperature= 369.339 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86299 -0.16309 -0.52419 0.00396 -0.02654 -0.00051 67.96008 508.73546 332.04018 -0.00560 0.00000 0.00000 0.00000 - C 0.19978 -0.17850 -0.75058 -0.00840 0.03609 0.00402 524.90931 627.88883 510.59471 0.00751 0.00000 0.00000 0.00000 - C 6.55119 1.07293 -0.60596 0.03567 -0.02812 -0.01368 -82.62033 -167.00526 -448.59032 0.00297 0.00000 0.00000 0.00000 - C -0.51205 1.06410 -0.71218 -0.01738 0.01281 0.00139 -67.99643 455.16130 -247.07081 -0.01848 0.00000 0.00000 0.00000 - C 2.65871 0.17287 10.69322 0.00448 -0.00899 -0.01204 -308.07578 249.75704 532.30904 -0.00836 0.00000 0.00000 0.00000 - C 5.54707 0.15421 10.37227 -0.06108 0.02554 0.02027 853.90366 -764.77078 -269.28603 -0.00467 0.00000 0.00000 0.00000 - C 3.35592 1.40712 10.62213 0.01778 -0.02562 -0.00713 -284.94879 964.58724 -318.07583 0.02611 0.00000 0.00000 0.00000 - C 4.77563 1.38552 10.50795 0.04026 0.01301 -0.01039 10.59629 -415.01518 -223.39524 -0.02170 0.00000 0.00000 0.00000 - C 5.85089 2.27867 -0.60212 -0.00266 0.00558 0.01232 -800.51802 -148.26861 -223.02424 0.02021 0.00000 0.00000 0.00000 - C 0.19107 2.32620 -0.65928 -0.01886 -0.02846 -0.02015 -1203.17595 -7.88066 450.27798 0.00828 0.00000 0.00000 0.00000 - C 6.55964 3.47604 -0.71358 0.00823 0.06336 0.00602 -368.94179 527.56940 786.40982 -0.01230 0.00000 0.00000 0.00000 - C -0.52447 3.56667 -0.84659 -0.01110 -0.05309 0.02975 -533.40003 -96.79888 -335.48743 -0.00227 0.00000 0.00000 0.00000 - C 2.65828 2.60182 10.58894 -0.01784 0.04249 0.02390 627.81480 -123.22424 -258.36233 -0.00891 0.00000 0.00000 0.00000 - C 5.52300 2.64312 10.46709 -0.03754 -0.01507 -0.01379 388.87547 74.57744 -277.66619 -0.00197 0.00000 0.00000 0.00000 - C 3.40794 3.86030 10.56016 -0.06141 -0.00222 0.01134 265.43484 377.74096 898.83578 -0.00712 0.00000 0.00000 0.00000 - C 4.78083 3.87745 10.46105 0.04742 -0.01787 -0.00237 -275.52614 -61.26591 -114.00029 0.01800 0.00000 0.00000 0.00000 - C 1.61189 -0.18696 -0.56231 -0.00871 0.04817 0.00703 -323.90186 -5.22944 -581.42434 0.01800 0.00000 0.00000 0.00000 - C 4.45935 -0.17882 -0.27607 -0.00515 -0.01607 -0.02123 -1015.31109 -703.94035 -394.88349 0.00869 0.00000 0.00000 0.00000 - C 2.32690 1.07155 -0.46963 -0.02028 -0.03091 0.00566 -0.25979 136.05746 -345.98792 -0.00045 0.00000 0.00000 0.00000 - C 3.72655 1.01857 -0.33762 0.01859 0.04150 0.00057 -133.76814 -658.64681 -431.04512 0.00056 0.00000 0.00000 0.00000 - C 6.93594 0.16558 10.41459 -0.00487 0.01552 -0.01982 -112.94842 698.43379 1218.55135 0.02248 0.00000 0.00000 0.00000 - C 1.23681 0.18978 10.68657 -0.01286 -0.03430 0.00671 725.94245 -685.89267 -229.25368 0.00192 0.00000 0.00000 0.00000 - C 7.63295 1.38511 10.36827 -0.02638 0.02775 0.02185 216.75624 61.40152 80.18978 -0.00562 0.00000 0.00000 0.00000 - C 0.47377 1.36928 10.60866 0.04985 0.03433 0.00100 655.83064 -475.19930 -270.59370 0.02009 0.00000 0.00000 0.00000 - C 1.57819 2.24734 -0.51901 0.03315 0.07441 0.01199 771.67453 -7.17398 -84.69132 -0.00655 0.00000 0.00000 0.00000 - C 4.45303 2.28561 -0.39020 -0.02332 -0.01938 0.00356 222.47939 -267.93083 -304.66928 -0.00867 0.00000 0.00000 0.00000 - C 2.29232 3.58735 -0.33310 0.02149 -0.10347 -0.02193 -895.40134 178.83910 417.39025 -0.00865 0.00000 0.00000 0.00000 - C 3.73661 3.49766 -0.27398 -0.00539 0.02419 -0.00518 808.00920 -563.20094 232.97291 -0.00327 0.00000 0.00000 0.00000 - C 6.92017 2.65929 10.35407 0.01484 -0.02637 0.00691 -448.92111 89.43055 -243.59441 -0.01044 0.00000 0.00000 0.00000 - C 1.20622 2.61225 10.73785 0.00460 0.01110 -0.02123 806.19537 -427.98629 -120.57488 -0.02454 0.00000 0.00000 0.00000 - C 7.63415 3.88750 10.40862 0.00499 -0.02825 0.02464 88.23967 930.50847 -928.72534 0.01223 0.00000 0.00000 0.00000 - C 0.48874 3.87181 10.72496 0.03787 -0.01102 -0.02973 -178.90691 -301.25842 1190.83037 -0.00752 0.00000 0.00000 0.00000 -32 -time= 810.000 (fs) Energy= -186.51849 (Hartree) Temperature= 358.395 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86384 -0.15910 -0.52089 -0.00235 -0.03013 -0.00072 84.33902 398.99024 329.95372 -0.00475 0.00000 0.00000 0.00000 - C 0.20468 -0.17073 -0.74531 -0.02019 0.02533 0.00034 490.17312 777.10097 527.24413 0.00553 0.00000 0.00000 0.00000 - C 6.55184 1.07010 -0.61101 0.03098 -0.02051 -0.01247 64.88219 -283.27252 -505.12113 0.00275 0.00000 0.00000 0.00000 - C -0.51345 1.06918 -0.71459 -0.01768 0.00740 0.00252 -139.85411 508.09383 -241.31165 -0.01404 0.00000 0.00000 0.00000 - C 2.65581 0.17499 10.69805 0.01200 -0.00803 -0.01295 -289.56031 212.58041 482.57812 -0.00836 0.00000 0.00000 0.00000 - C 5.55308 0.14762 10.37042 -0.06989 0.03178 0.02166 601.37626 -659.20278 -185.42996 -0.00364 0.00000 0.00000 0.00000 - C 3.35381 1.41570 10.61865 0.02424 -0.03816 -0.00658 -211.42859 858.63462 -347.50663 0.02529 0.00000 0.00000 0.00000 - C 4.77740 1.38190 10.50528 0.03925 0.01474 -0.01032 177.07186 -361.25272 -266.31241 -0.02497 0.00000 0.00000 0.00000 - C 5.84278 2.27742 -0.60384 0.00932 0.00773 0.01139 -811.51420 -125.19686 -172.03915 0.01792 0.00000 0.00000 0.00000 - C 0.17826 2.32494 -0.65561 -0.00124 -0.02440 -0.02078 -1281.16259 -125.55832 366.98937 0.00800 0.00000 0.00000 0.00000 - C 6.55629 3.48394 -0.70546 0.00591 0.05411 0.00415 -334.90498 789.54004 811.30788 -0.01116 0.00000 0.00000 0.00000 - C -0.53027 3.56351 -0.84871 -0.00540 -0.04143 0.03271 -579.27334 -316.32840 -212.45879 -0.00503 0.00000 0.00000 0.00000 - C 2.66382 2.60235 10.58735 -0.02192 0.04924 0.02465 554.07551 52.44502 -159.50947 -0.00501 0.00000 0.00000 0.00000 - C 5.52534 2.64324 10.46374 -0.04307 -0.01817 -0.01311 233.66928 12.24066 -334.64481 0.00044 0.00000 0.00000 0.00000 - C 3.40806 3.86398 10.56962 -0.05913 -0.00259 0.00897 11.52318 368.55041 945.73725 -0.00854 0.00000 0.00000 0.00000 - C 4.78003 3.87610 10.45981 0.04920 -0.01783 -0.00187 -79.45461 -135.18044 -123.75926 0.01738 0.00000 0.00000 0.00000 - C 1.60829 -0.18502 -0.56784 -0.00385 0.04607 0.00969 -359.89029 193.92109 -552.32742 0.01981 0.00000 0.00000 0.00000 - C 4.44899 -0.18652 -0.28090 0.00757 -0.00969 -0.02039 -1036.59772 -770.38162 -482.63058 0.00979 0.00000 0.00000 0.00000 - C 2.32606 1.07163 -0.47285 -0.01727 -0.03068 0.00560 -84.10041 8.24548 -322.57495 0.00147 0.00000 0.00000 0.00000 - C 3.72599 1.01370 -0.34190 0.01541 0.04227 0.00041 -56.88375 -487.07323 -428.66323 -0.00065 0.00000 0.00000 0.00000 - C 6.93461 0.17321 10.42595 0.00096 0.00943 -0.02326 -133.09012 762.58938 1136.64867 0.02730 0.00000 0.00000 0.00000 - C 1.24354 0.18150 10.68456 -0.02029 -0.02892 0.00876 672.76402 -827.73155 -201.48508 0.00641 0.00000 0.00000 0.00000 - C 7.63402 1.38687 10.36997 -0.02185 0.03053 0.02295 107.69491 176.13471 170.57681 -0.00734 0.00000 0.00000 0.00000 - C 0.48239 1.36595 10.60600 0.04449 0.03387 0.00026 861.95560 -333.29258 -266.41783 0.01675 0.00000 0.00000 0.00000 - C 1.58728 2.25035 -0.51936 0.01428 0.07368 0.01122 908.75083 300.47905 -35.07482 -0.00880 0.00000 0.00000 0.00000 - C 4.45429 2.28213 -0.39310 -0.02655 -0.02198 0.00454 126.06011 -348.05487 -289.90773 -0.00572 0.00000 0.00000 0.00000 - C 2.28426 3.58486 -0.32984 0.03129 -0.10150 -0.02268 -806.54569 -248.97241 326.74543 -0.01129 0.00000 0.00000 0.00000 - C 3.74447 3.49303 -0.27187 -0.02030 0.02383 -0.00592 785.73504 -463.20259 211.58869 -0.00384 0.00000 0.00000 0.00000 - C 6.91629 2.65910 10.35192 0.02375 -0.02063 0.00617 -387.57167 -19.62244 -215.01192 -0.00956 0.00000 0.00000 0.00000 - C 1.21447 2.60843 10.73577 -0.00098 0.01207 -0.02020 825.22306 -382.10260 -208.31116 -0.02382 0.00000 0.00000 0.00000 - C 7.63524 3.89564 10.40035 0.00488 -0.03562 0.02918 108.87339 813.69629 -826.82326 0.00819 0.00000 0.00000 0.00000 - C 0.48851 3.86834 10.73564 0.03846 -0.01172 -0.03414 -22.33498 -346.81630 1067.95119 -0.01051 0.00000 0.00000 0.00000 -32 -time= 811.000 (fs) Energy= -186.51944 (Hartree) Temperature= 359.057 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86458 -0.15636 -0.51762 -0.00813 -0.03181 -0.00108 74.60806 274.39414 327.00828 -0.00350 0.00000 0.00000 0.00000 - C 0.20875 -0.16191 -0.74003 -0.03078 0.01369 -0.00302 406.69056 881.80362 528.68400 0.00344 0.00000 0.00000 0.00000 - C 6.55377 1.06642 -0.61658 0.02423 -0.01169 -0.01092 192.96407 -368.10353 -556.66209 0.00216 0.00000 0.00000 0.00000 - C -0.51558 1.07457 -0.71690 -0.01729 0.00095 0.00342 -212.96321 538.66674 -230.88158 -0.00881 0.00000 0.00000 0.00000 - C 2.65341 0.17679 10.70234 0.01859 -0.00690 -0.01361 -239.96973 179.34985 429.05788 -0.00740 0.00000 0.00000 0.00000 - C 5.55621 0.14234 10.36946 -0.07364 0.03639 0.02246 312.40922 -527.82403 -95.85283 -0.00216 0.00000 0.00000 0.00000 - C 3.35269 1.42271 10.61491 0.02938 -0.04727 -0.00602 -111.22886 700.83782 -374.69065 0.02282 0.00000 0.00000 0.00000 - C 4.78079 1.37890 10.50219 0.03505 0.01601 -0.00992 339.34841 -300.32529 -308.93197 -0.02692 0.00000 0.00000 0.00000 - C 5.83505 2.27649 -0.60509 0.02117 0.00933 0.01040 -773.00256 -93.24582 -124.90292 0.01453 0.00000 0.00000 0.00000 - C 0.16539 2.32268 -0.65280 0.01523 -0.01836 -0.02110 -1286.28153 -226.46243 281.10028 0.00769 0.00000 0.00000 0.00000 - C 6.55319 3.49407 -0.69718 0.00343 0.04162 0.00230 -310.45608 1013.26432 828.50141 -0.00931 0.00000 0.00000 0.00000 - C -0.53628 3.55863 -0.84949 0.00033 -0.02816 0.03515 -601.59410 -487.64935 -77.20020 -0.00801 0.00000 0.00000 0.00000 - C 2.66845 2.60491 10.58677 -0.02430 0.05225 0.02506 463.43591 256.01327 -57.55676 -0.00110 0.00000 0.00000 0.00000 - C 5.52590 2.64261 10.45985 -0.04490 -0.02034 -0.01253 55.60034 -62.91000 -388.83617 0.00285 0.00000 0.00000 0.00000 - C 3.40573 3.86756 10.57945 -0.05208 -0.00304 0.00623 -232.94331 357.84600 982.86230 -0.00978 0.00000 0.00000 0.00000 - C 4.78127 3.87401 10.45850 0.04551 -0.01709 -0.00098 123.95369 -208.91624 -131.47184 0.01565 0.00000 0.00000 0.00000 - C 1.60453 -0.18117 -0.57296 0.00204 0.03919 0.01271 -375.83025 384.39750 -512.24193 0.02032 0.00000 0.00000 0.00000 - C 4.43893 -0.19463 -0.28656 0.01945 -0.00167 -0.01927 -1005.29783 -810.44916 -566.91540 0.01036 0.00000 0.00000 0.00000 - C 2.32451 1.07044 -0.47585 -0.01351 -0.02756 0.00574 -155.49433 -118.61281 -299.39562 0.00327 0.00000 0.00000 0.00000 - C 3.72605 1.01058 -0.34617 0.01116 0.04039 0.00021 6.83391 -312.29910 -426.94227 -0.00182 0.00000 0.00000 0.00000 - C 6.93331 0.18122 10.43636 0.00559 0.00242 -0.02610 -129.11305 801.57133 1040.49414 0.03066 0.00000 0.00000 0.00000 - C 1.24942 0.17203 10.68290 -0.02657 -0.02167 0.01046 588.86940 -947.31161 -165.23038 0.01057 0.00000 0.00000 0.00000 - C 7.63420 1.38989 10.37263 -0.01513 0.03172 0.02387 17.37030 302.36439 265.50670 -0.00838 0.00000 0.00000 0.00000 - C 0.49285 1.36401 10.60335 0.03659 0.03171 -0.00064 1045.90684 -193.26222 -265.29164 0.01242 0.00000 0.00000 0.00000 - C 1.59695 2.25640 -0.51925 -0.00322 0.06784 0.01017 967.78585 605.12028 11.33735 -0.01028 0.00000 0.00000 0.00000 - C 4.45446 2.27774 -0.39581 -0.02819 -0.02270 0.00539 16.28129 -438.96120 -271.11131 -0.00238 0.00000 0.00000 0.00000 - C 2.27749 3.57818 -0.32751 0.03766 -0.09201 -0.02376 -677.19360 -668.62682 232.99368 -0.01370 0.00000 0.00000 0.00000 - C 3.75148 3.48938 -0.26999 -0.03351 0.02099 -0.00679 701.78746 -364.68401 187.15010 -0.00395 0.00000 0.00000 0.00000 - C 6.91340 2.65805 10.35002 0.03013 -0.01437 0.00558 -289.36547 -104.91780 -189.45804 -0.00827 0.00000 0.00000 0.00000 - C 1.22268 2.60510 10.73285 -0.00576 0.01279 -0.01883 821.16213 -332.19925 -291.80837 -0.02176 0.00000 0.00000 0.00000 - C 7.63653 3.90230 10.39329 0.00467 -0.04059 0.03332 129.06577 666.40174 -706.14784 0.00370 0.00000 0.00000 0.00000 - C 0.48988 3.86439 10.74491 0.03691 -0.01205 -0.03824 136.66069 -395.27031 926.83368 -0.01289 0.00000 0.00000 0.00000 -32 -time= 812.000 (fs) Energy= -186.52170 (Hartree) Temperature= 370.203 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86499 -0.15493 -0.51440 -0.01318 -0.03123 -0.00165 40.96667 142.87106 322.56661 -0.00198 0.00000 0.00000 0.00000 - C 0.21154 -0.15252 -0.73486 -0.03916 0.00206 -0.00589 279.39681 938.39605 516.24535 0.00136 0.00000 0.00000 0.00000 - C 6.55670 1.06225 -0.62260 0.01587 -0.00245 -0.00907 293.14071 -416.42508 -601.76334 0.00118 0.00000 0.00000 0.00000 - C -0.51842 1.07999 -0.71907 -0.01629 -0.00615 0.00406 -284.45364 542.57936 -216.69156 -0.00313 0.00000 0.00000 0.00000 - C 2.65178 0.17829 10.70607 0.02368 -0.00568 -0.01402 -163.10358 150.82039 372.82615 -0.00559 0.00000 0.00000 0.00000 - C 5.55629 0.13856 10.36943 -0.07193 0.03928 0.02273 7.93128 -377.35453 -2.92711 -0.00038 0.00000 0.00000 0.00000 - C 3.35280 1.42776 10.61091 0.03259 -0.05196 -0.00535 10.24804 505.40180 -399.52281 0.01877 0.00000 0.00000 0.00000 - C 4.78563 1.37656 10.49870 0.02797 0.01667 -0.00922 484.23311 -234.15237 -349.88343 -0.02731 0.00000 0.00000 0.00000 - C 5.82819 2.27594 -0.60591 0.03165 0.01031 0.00951 -685.49342 -54.68742 -81.85928 0.01030 0.00000 0.00000 0.00000 - C 0.15316 2.31965 -0.65086 0.02965 -0.01060 -0.02103 -1223.34472 -302.36746 193.89343 0.00724 0.00000 0.00000 0.00000 - C 6.55023 3.50592 -0.68880 0.00127 0.02656 0.00042 -296.26910 1185.32445 838.07082 -0.00681 0.00000 0.00000 0.00000 - C -0.54229 3.55259 -0.84881 0.00554 -0.01445 0.03697 -600.23209 -604.09202 68.16648 -0.01098 0.00000 0.00000 0.00000 - C 2.67208 2.60963 10.58723 -0.02460 0.05070 0.02508 362.95657 472.06000 46.07766 0.00251 0.00000 0.00000 0.00000 - C 5.52460 2.64114 10.45545 -0.04274 -0.02135 -0.01205 -130.06700 -146.98802 -440.61518 0.00504 0.00000 0.00000 0.00000 - C 3.40124 3.87101 10.58954 -0.04103 -0.00356 0.00323 -448.28150 345.28275 1008.67619 -0.01058 0.00000 0.00000 0.00000 - C 4.78439 3.87121 10.45715 0.03703 -0.01565 0.00036 312.12354 -279.58708 -135.47383 0.01300 0.00000 0.00000 0.00000 - C 1.60086 -0.17571 -0.57756 0.00795 0.02856 0.01586 -367.40819 546.40964 -459.66095 0.01942 0.00000 0.00000 0.00000 - C 4.42968 -0.20280 -0.29303 0.02977 0.00750 -0.01787 -924.91230 -817.34987 -646.54099 0.01039 0.00000 0.00000 0.00000 - C 2.32239 1.06812 -0.47860 -0.00937 -0.02165 0.00602 -211.38470 -232.56015 -275.60032 0.00466 0.00000 0.00000 0.00000 - C 3.72658 1.00913 -0.35043 0.00617 0.03598 -0.00002 52.96249 -145.32162 -426.04521 -0.00277 0.00000 0.00000 0.00000 - C 6.93225 0.18934 10.44569 0.00854 -0.00503 -0.02842 -106.00174 811.59247 932.61922 0.03229 0.00000 0.00000 0.00000 - C 1.25421 0.16166 10.68169 -0.03104 -0.01288 0.01170 479.00395 -1036.90691 -121.95132 0.01412 0.00000 0.00000 0.00000 - C 7.63375 1.39423 10.37627 -0.00692 0.03111 0.02443 -45.19009 433.49287 364.24874 -0.00865 0.00000 0.00000 0.00000 - C 0.50482 1.36339 10.60067 0.02680 0.02802 -0.00155 1197.17207 -62.14003 -267.89144 0.00744 0.00000 0.00000 0.00000 - C 1.60650 2.26526 -0.51871 -0.01872 0.05646 0.00875 954.45678 885.62303 53.44083 -0.01072 0.00000 0.00000 0.00000 - C 4.45345 2.27242 -0.39830 -0.02803 -0.02126 0.00605 -100.28641 -532.81857 -248.79071 0.00105 0.00000 0.00000 0.00000 - C 2.27227 3.56769 -0.32616 0.04135 -0.07548 -0.02491 -521.51946 -1049.04159 134.78041 -0.01541 0.00000 0.00000 0.00000 - C 3.75712 3.48660 -0.26840 -0.04446 0.01591 -0.00774 563.23837 -277.91071 159.13826 -0.00380 0.00000 0.00000 0.00000 - C 6.91175 2.65640 10.34836 0.03340 -0.00790 0.00519 -164.82456 -164.33946 -166.33565 -0.00678 0.00000 0.00000 0.00000 - C 1.23065 2.60231 10.72915 -0.00955 0.01338 -0.01720 797.32946 -279.30238 -369.63797 -0.01846 0.00000 0.00000 0.00000 - C 7.63802 3.90729 10.38761 0.00434 -0.04313 0.03697 148.34541 498.59298 -568.32937 -0.00090 0.00000 0.00000 0.00000 - C 0.49277 3.85993 10.75260 0.03348 -0.01199 -0.04184 289.26723 -445.10157 768.77034 -0.01454 0.00000 0.00000 0.00000 -32 -time= 813.000 (fs) Energy= -186.52437 (Hartree) Temperature= 387.293 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86486 -0.15479 -0.51124 -0.01727 -0.02815 -0.00240 -13.53161 13.75166 315.79974 -0.00027 0.00000 0.00000 0.00000 - C 0.21272 -0.14306 -0.72994 -0.04452 -0.00898 -0.00808 117.47719 946.90034 491.95186 -0.00067 0.00000 0.00000 0.00000 - C 6.56029 1.05799 -0.62899 0.00643 0.00641 -0.00688 358.75657 -426.57413 -639.18480 -0.00013 0.00000 0.00000 0.00000 - C -0.52194 1.08516 -0.72107 -0.01467 -0.01330 0.00445 -351.81196 517.15352 -199.85548 0.00272 0.00000 0.00000 0.00000 - C 2.65113 0.17957 10.70922 0.02679 -0.00438 -0.01416 -65.18402 127.30911 314.93757 -0.00317 0.00000 0.00000 0.00000 - C 5.55339 0.13642 10.37034 -0.06493 0.04032 0.02254 -289.45125 -214.96208 91.12217 0.00149 0.00000 0.00000 0.00000 - C 3.35425 1.43067 10.60670 0.03345 -0.05182 -0.00458 144.97601 290.54863 -421.59405 0.01337 0.00000 0.00000 0.00000 - C 4.79163 1.37491 10.49482 0.01857 0.01674 -0.00829 599.86212 -165.21907 -387.92054 -0.02599 0.00000 0.00000 0.00000 - C 5.82265 2.27582 -0.60634 0.03974 0.01066 0.00877 -554.65586 -12.08497 -42.48355 0.00551 0.00000 0.00000 0.00000 - C 0.14215 2.31619 -0.64979 0.04155 -0.00173 -0.02060 -1100.76530 -346.21910 107.02132 0.00642 0.00000 0.00000 0.00000 - C 6.54732 3.51887 -0.68040 -0.00001 0.00977 -0.00146 -291.00455 1295.13010 839.87106 -0.00374 0.00000 0.00000 0.00000 - C -0.54806 3.54595 -0.84659 0.00985 -0.00113 0.03813 -577.34709 -663.83469 221.07043 -0.01369 0.00000 0.00000 0.00000 - C 2.67470 2.61644 10.58873 -0.02274 0.04431 0.02472 261.24923 681.66017 149.84664 0.00556 0.00000 0.00000 0.00000 - C 5.52153 2.63879 10.45054 -0.03662 -0.02114 -0.01168 -306.76751 -235.28509 -490.37188 0.00683 0.00000 0.00000 0.00000 - C 3.39506 3.87432 10.59976 -0.02714 -0.00414 -0.00000 -617.91067 330.56788 1022.10524 -0.01071 0.00000 0.00000 0.00000 - C 4.78905 3.86777 10.45581 0.02503 -0.01345 0.00207 465.21796 -344.31415 -133.92374 0.00969 0.00000 0.00000 0.00000 - C 1.59752 -0.16907 -0.58150 0.01276 0.01553 0.01878 -334.52583 664.47998 -394.00373 0.01713 0.00000 0.00000 0.00000 - C 4.42166 -0.21066 -0.30023 0.03792 0.01688 -0.01622 -801.84683 -786.35170 -720.37269 0.00981 0.00000 0.00000 0.00000 - C 2.31989 1.06489 -0.48111 -0.00516 -0.01343 0.00637 -250.14834 -322.08250 -250.62493 0.00544 0.00000 0.00000 0.00000 - C 3.72737 1.00916 -0.35469 0.00078 0.02938 -0.00023 78.45530 3.41606 -426.08229 -0.00332 0.00000 0.00000 0.00000 - C 6.93155 0.19725 10.45384 0.00970 -0.01247 -0.03021 -70.70781 790.78934 815.16283 0.03205 0.00000 0.00000 0.00000 - C 1.25772 0.15076 10.68095 -0.03323 -0.00296 0.01248 350.67491 -1090.18856 -73.52699 0.01682 0.00000 0.00000 0.00000 - C 7.63301 1.39985 10.38092 0.00186 0.02849 0.02456 -73.82138 562.10531 465.31957 -0.00810 0.00000 0.00000 0.00000 - C 0.51790 1.36393 10.59793 0.01577 0.02305 -0.00228 1307.95905 53.68833 -274.22037 0.00218 0.00000 0.00000 0.00000 - C 1.61527 2.27645 -0.51782 -0.03227 0.03934 0.00686 877.07233 1119.06025 89.68893 -0.00997 0.00000 0.00000 0.00000 - C 4.45129 2.26621 -0.40054 -0.02591 -0.01757 0.00647 -216.18840 -620.73554 -223.71444 0.00436 0.00000 0.00000 0.00000 - C 2.26877 3.55408 -0.32584 0.04339 -0.05285 -0.02572 -350.54240 -1361.11346 31.84114 -0.01594 0.00000 0.00000 0.00000 - C 3.76091 3.48448 -0.26713 -0.05255 0.00919 -0.00877 379.41208 -212.14521 127.22306 -0.00367 0.00000 0.00000 0.00000 - C 6.91148 2.65443 10.34691 0.03345 -0.00148 0.00508 -26.72690 -197.02148 -144.79173 -0.00521 0.00000 0.00000 0.00000 - C 1.23823 2.60007 10.72474 -0.01228 0.01380 -0.01529 757.83302 -223.99768 -440.68789 -0.01411 0.00000 0.00000 0.00000 - C 7.63968 3.91049 10.38345 0.00383 -0.04338 0.03995 166.28840 320.26620 -415.42941 -0.00531 0.00000 0.00000 0.00000 - C 0.49705 3.85499 10.75856 0.02840 -0.01152 -0.04482 427.70352 -494.69748 595.82697 -0.01538 0.00000 0.00000 0.00000 -32 -time= 814.000 (fs) Energy= -186.52630 (Hartree) Temperature= 403.330 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86401 -0.15582 -0.50818 -0.02039 -0.02267 -0.00336 -84.94662 -102.63677 305.91712 0.00158 0.00000 0.00000 0.00000 - C 0.21205 -0.13396 -0.72536 -0.04647 -0.01906 -0.00956 -66.57903 909.78096 458.58616 -0.00266 0.00000 0.00000 0.00000 - C 6.56414 1.05399 -0.63566 -0.00359 0.01427 -0.00444 385.32651 -400.07024 -667.55594 -0.00167 0.00000 0.00000 0.00000 - C -0.52607 1.08979 -0.72288 -0.01231 -0.01988 0.00460 -412.45019 462.16012 -181.38697 0.00848 0.00000 0.00000 0.00000 - C 2.65159 0.18066 10.71178 0.02762 -0.00308 -0.01410 45.59232 109.19230 256.45387 -0.00047 0.00000 0.00000 0.00000 - C 5.54781 0.13593 10.37219 -0.05333 0.03938 0.02191 -557.89518 -48.25868 184.36477 0.00328 0.00000 0.00000 0.00000 - C 3.35708 1.43143 10.60229 0.03193 -0.04716 -0.00370 283.25994 76.28745 -440.48898 0.00697 0.00000 0.00000 0.00000 - C 4.79840 1.37395 10.49059 0.00746 0.01615 -0.00713 676.65534 -96.00579 -422.12206 -0.02299 0.00000 0.00000 0.00000 - C 5.81874 2.27614 -0.60640 0.04471 0.01045 0.00829 -390.34215 31.98617 -6.15865 0.00039 0.00000 0.00000 0.00000 - C 0.13286 2.31266 -0.64957 0.05068 0.00750 -0.01983 -928.96368 -353.38956 21.92466 0.00509 0.00000 0.00000 0.00000 - C 6.54441 3.53223 -0.67206 -0.00018 -0.00797 -0.00332 -291.04274 1335.51987 833.89613 -0.00022 0.00000 0.00000 0.00000 - C -0.55343 3.53927 -0.84281 0.01313 0.01112 0.03859 -536.62146 -668.50163 378.77633 -0.01590 0.00000 0.00000 0.00000 - C 2.67637 2.62509 10.59125 -0.01899 0.03355 0.02395 167.24447 864.87958 252.10179 0.00789 0.00000 0.00000 0.00000 - C 5.51695 2.63556 10.44516 -0.02706 -0.01953 -0.01135 -458.18786 -322.70081 -538.60250 0.00806 0.00000 0.00000 0.00000 - C 3.38776 3.87745 10.60998 -0.01175 -0.00479 -0.00335 -730.13660 313.44985 1022.15735 -0.01001 0.00000 0.00000 0.00000 - C 4.79473 3.86377 10.45455 0.01106 -0.01049 0.00403 568.70766 -399.90686 -125.32377 0.00598 0.00000 0.00000 0.00000 - C 1.59470 -0.16178 -0.58466 0.01553 0.00175 0.02119 -281.75054 728.70542 -316.30092 0.01360 0.00000 0.00000 0.00000 - C 4.41521 -0.21783 -0.30811 0.04330 0.02551 -0.01433 -645.07514 -716.54390 -787.39206 0.00855 0.00000 0.00000 0.00000 - C 2.31718 1.06112 -0.48335 -0.00106 -0.00367 0.00679 -271.49013 -377.60122 -224.22741 0.00558 0.00000 0.00000 0.00000 - C 3.72819 1.01041 -0.35896 -0.00463 0.02102 -0.00049 81.68352 124.88086 -426.98555 -0.00333 0.00000 0.00000 0.00000 - C 6.93124 0.20464 10.46074 0.00932 -0.01930 -0.03152 -30.58915 739.21666 690.32240 0.02994 0.00000 0.00000 0.00000 - C 1.25985 0.13973 10.68073 -0.03284 0.00769 0.01278 213.30214 -1102.42503 -21.87959 0.01854 0.00000 0.00000 0.00000 - C 7.63235 1.40665 10.38659 0.01052 0.02380 0.02415 -66.12362 679.90691 566.93650 -0.00683 0.00000 0.00000 0.00000 - C 0.53163 1.36542 10.59509 0.00418 0.01710 -0.00276 1373.17597 148.99063 -283.57821 -0.00304 0.00000 0.00000 0.00000 - C 1.62270 2.28926 -0.51664 -0.04430 0.01703 0.00440 743.63555 1281.72799 118.09308 -0.00809 0.00000 0.00000 0.00000 - C 4.44806 2.25928 -0.40251 -0.02178 -0.01174 0.00665 -323.29514 -693.36105 -196.91332 0.00740 0.00000 0.00000 0.00000 - C 2.26705 3.53828 -0.32659 0.04476 -0.02543 -0.02581 -171.12026 -1579.63097 -74.45744 -0.01495 0.00000 0.00000 0.00000 - C 3.76253 3.48274 -0.26622 -0.05736 0.00181 -0.00989 162.15254 -174.14431 91.02295 -0.00384 0.00000 0.00000 0.00000 - C 6.91260 2.65240 10.34568 0.03048 0.00468 0.00518 111.55901 -203.12453 -123.74550 -0.00365 0.00000 0.00000 0.00000 - C 1.24530 2.59840 10.71971 -0.01387 0.01411 -0.01319 707.05883 -166.93138 -503.84167 -0.00902 0.00000 0.00000 0.00000 - C 7.64150 3.91190 10.38095 0.00317 -0.04159 0.04221 182.13678 140.89209 -250.17888 -0.00926 0.00000 0.00000 0.00000 - C 0.50250 3.84956 10.76266 0.02202 -0.01060 -0.04703 545.11889 -542.34413 410.58630 -0.01540 0.00000 0.00000 0.00000 -32 -time= 815.000 (fs) Energy= -186.52653 (Hartree) Temperature= 411.059 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.86231 -0.15778 -0.50526 -0.02253 -0.01508 -0.00449 -169.26225 -196.34678 292.08526 0.00351 0.00000 0.00000 0.00000 - C 0.20946 -0.12565 -0.72117 -0.04502 -0.02801 -0.01029 -258.70586 830.96803 419.10534 -0.00462 0.00000 0.00000 0.00000 - C 6.56785 1.05058 -0.64252 -0.01363 0.02066 -0.00177 370.50016 -341.05158 -685.84104 -0.00325 0.00000 0.00000 0.00000 - C -0.53070 1.09359 -0.72451 -0.00918 -0.02515 0.00459 -463.33614 379.98107 -162.29626 0.01390 0.00000 0.00000 0.00000 - C 2.65318 0.18162 10.71376 0.02608 -0.00176 -0.01382 159.78168 96.45039 198.21596 0.00216 0.00000 0.00000 0.00000 - C 5.54003 0.13708 10.37494 -0.03832 0.03627 0.02085 -778.40362 114.55421 274.99001 0.00485 0.00000 0.00000 0.00000 - C 3.36123 1.43025 10.59773 0.02833 -0.03888 -0.00261 415.28460 -118.68865 -455.71973 0.00006 0.00000 0.00000 0.00000 - C 4.80547 1.37365 10.48608 -0.00465 0.01499 -0.00581 707.50913 -29.23998 -451.55245 -0.01846 0.00000 0.00000 0.00000 - C 5.81669 2.27689 -0.60612 0.04632 0.00973 0.00802 -205.47652 75.18607 28.17397 -0.00481 0.00000 0.00000 0.00000 - C 0.12567 2.30944 -0.65017 0.05686 0.01615 -0.01874 -719.41853 -322.37855 -60.00677 0.00314 0.00000 0.00000 0.00000 - C 6.54149 3.54525 -0.66386 0.00086 -0.02576 -0.00510 -291.79110 1302.56138 820.21769 0.00355 0.00000 0.00000 0.00000 - C -0.55825 3.53304 -0.83742 0.01536 0.02191 0.03836 -482.32209 -622.52051 538.37368 -0.01745 0.00000 0.00000 0.00000 - C 2.67725 2.63513 10.59477 -0.01395 0.01940 0.02268 88.74741 1003.58731 351.18032 0.00946 0.00000 0.00000 0.00000 - C 5.51125 2.63153 10.43930 -0.01492 -0.01641 -0.01103 -570.05892 -403.43749 -585.48176 0.00867 0.00000 0.00000 0.00000 - C 3.37998 3.88039 10.62006 0.00398 -0.00542 -0.00663 -778.70298 293.64779 1008.38375 -0.00843 0.00000 0.00000 0.00000 - C 4.80088 3.85934 10.45347 -0.00331 -0.00685 0.00603 614.45319 -443.29279 -108.61442 0.00213 0.00000 0.00000 0.00000 - C 1.59252 -0.15442 -0.58695 0.01582 -0.01156 0.02283 -217.54071 735.95574 -228.64603 0.00907 0.00000 0.00000 0.00000 - C 4.41055 -0.22394 -0.31657 0.04563 0.03239 -0.01223 -466.04174 -611.06718 -846.56278 0.00656 0.00000 0.00000 0.00000 - C 2.31442 1.05719 -0.48531 0.00264 0.00663 0.00722 -275.86852 -392.75214 -196.09566 0.00519 0.00000 0.00000 0.00000 - C 3.72881 1.01253 -0.36325 -0.00965 0.01149 -0.00076 62.55171 211.80069 -428.95818 -0.00272 0.00000 0.00000 0.00000 - C 6.93132 0.21123 10.46634 0.00782 -0.02503 -0.03221 7.93663 659.41583 560.07064 0.02612 0.00000 0.00000 0.00000 - C 1.26063 0.12903 10.68104 -0.02981 0.01857 0.01264 77.52245 -1070.61371 31.01629 0.01919 0.00000 0.00000 0.00000 - C 7.63212 1.41443 10.39326 0.01841 0.01707 0.02316 -22.63507 778.30450 666.84736 -0.00498 0.00000 0.00000 0.00000 - C 0.54553 1.36762 10.59214 -0.00743 0.01058 -0.00288 1390.47739 219.70336 -294.93247 -0.00790 0.00000 0.00000 0.00000 - C 1.62831 2.30278 -0.51527 -0.05516 -0.00927 0.00141 560.45820 1352.12380 136.33570 -0.00534 0.00000 0.00000 0.00000 - C 4.44393 2.25186 -0.40420 -0.01576 -0.00404 0.00658 -413.33764 -741.88030 -169.36071 0.01004 0.00000 0.00000 0.00000 - C 2.26719 3.52143 -0.32840 0.04603 0.00508 -0.02496 13.94445 -1684.75202 -181.10231 -0.01232 0.00000 0.00000 0.00000 - C 3.76178 3.48107 -0.26572 -0.05855 -0.00516 -0.01111 -74.99258 -166.67139 50.17657 -0.00446 0.00000 0.00000 0.00000 - C 6.91497 2.65056 10.34465 0.02504 0.01031 0.00547 237.57399 -183.77924 -102.25131 -0.00212 0.00000 0.00000 0.00000 - C 1.25180 2.59732 10.71412 -0.01433 0.01423 -0.01104 649.72090 -108.57228 -558.32678 -0.00351 0.00000 0.00000 0.00000 - C 7.64345 3.91159 10.38019 0.00235 -0.03803 0.04362 195.25942 -31.04718 -75.61443 -0.01259 0.00000 0.00000 0.00000 - C 0.50886 3.84370 10.76482 0.01464 -0.00913 -0.04842 636.17297 -586.14838 216.19054 -0.01464 0.00000 0.00000 0.00000 -32 -time= 816.000 (fs) Energy= -186.52471 (Hartree) Temperature= 405.798 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.85969 -0.16037 -0.50252 -0.02357 -0.00608 -0.00580 -262.41880 -258.68651 273.59836 0.00546 0.00000 0.00000 0.00000 - C 0.20502 -0.11850 -0.71740 -0.04049 -0.03570 -0.01036 -444.81950 715.18335 376.62544 -0.00647 0.00000 0.00000 0.00000 - C 6.57099 1.04802 -0.64945 -0.02307 0.02535 0.00100 314.15852 -255.61049 -693.10495 -0.00472 0.00000 0.00000 0.00000 - C -0.53571 1.09635 -0.72594 -0.00530 -0.02844 0.00439 -501.27477 276.02631 -143.26661 0.01867 0.00000 0.00000 0.00000 - C 2.65586 0.18252 10.71518 0.02245 -0.00046 -0.01336 267.62793 89.18349 141.11897 0.00445 0.00000 0.00000 0.00000 - C 5.53066 0.13972 10.37855 -0.02125 0.03097 0.01940 -936.83854 264.52323 361.25630 0.00607 0.00000 0.00000 0.00000 - C 3.36656 1.42745 10.59307 0.02307 -0.02822 -0.00133 532.42366 -279.44091 -466.45559 -0.00690 0.00000 0.00000 0.00000 - C 4.81236 1.37398 10.48132 -0.01700 0.01335 -0.00437 688.29985 32.76231 -475.50855 -0.01264 0.00000 0.00000 0.00000 - C 5.81655 2.27805 -0.60550 0.04458 0.00861 0.00798 -13.95610 115.43686 61.39382 -0.00981 0.00000 0.00000 0.00000 - C 0.12082 2.30688 -0.65154 0.06008 0.02319 -0.01732 -484.30541 -255.59307 -137.41011 0.00062 0.00000 0.00000 0.00000 - C 6.53861 3.55721 -0.65587 0.00296 -0.04260 -0.00671 -288.24961 1196.05256 799.18150 0.00731 0.00000 0.00000 0.00000 - C -0.56244 3.52772 -0.83045 0.01672 0.03091 0.03747 -418.79514 -531.92678 697.03245 -0.01821 0.00000 0.00000 0.00000 - C 2.67757 2.64597 10.59922 -0.00831 0.00330 0.02097 31.06218 1083.82870 445.00267 0.01028 0.00000 0.00000 0.00000 - C 5.50493 2.62682 10.43299 -0.00144 -0.01174 -0.01063 -631.75284 -471.27874 -631.04448 0.00862 0.00000 0.00000 0.00000 - C 3.37235 3.88310 10.62987 0.01890 -0.00604 -0.00969 -762.24625 271.24070 981.04333 -0.00602 0.00000 0.00000 0.00000 - C 4.80689 3.85462 10.45263 -0.01677 -0.00263 0.00797 600.76218 -471.60707 -83.60566 -0.00169 0.00000 0.00000 0.00000 - C 1.59100 -0.14754 -0.58829 0.01386 -0.02331 0.02366 -152.13179 688.17090 -134.21341 0.00394 0.00000 0.00000 0.00000 - C 4.40778 -0.22871 -0.32554 0.04468 0.03672 -0.00995 -277.37398 -477.14455 -897.07970 0.00391 0.00000 0.00000 0.00000 - C 2.31177 1.05354 -0.48698 0.00554 0.01638 0.00757 -264.95020 -365.31552 -166.19073 0.00450 0.00000 0.00000 0.00000 - C 3.72904 1.01512 -0.36757 -0.01388 0.00156 -0.00105 22.65623 259.33117 -432.05659 -0.00150 0.00000 0.00000 0.00000 - C 6.93172 0.21679 10.47061 0.00583 -0.02922 -0.03232 40.27882 555.92674 426.94724 0.02091 0.00000 0.00000 0.00000 - C 1.26017 0.11909 10.68187 -0.02446 0.02917 0.01205 -45.72948 -993.81375 83.33695 0.01875 0.00000 0.00000 0.00000 - C 7.63265 1.42292 10.40089 0.02502 0.00853 0.02163 53.47048 848.88351 762.64517 -0.00279 0.00000 0.00000 0.00000 - C 0.55913 1.37025 10.58907 -0.01855 0.00385 -0.00258 1359.75576 263.44360 -306.77576 -0.01216 0.00000 0.00000 0.00000 - C 1.63163 2.31592 -0.51385 -0.06473 -0.03718 -0.00192 332.38591 1313.81119 142.20805 -0.00210 0.00000 0.00000 0.00000 - C 4.43914 2.24427 -0.40562 -0.00837 0.00495 0.00630 -478.50815 -758.56939 -142.11009 0.01217 0.00000 0.00000 0.00000 - C 2.26924 3.50479 -0.33124 0.04701 0.03628 -0.02330 204.27611 -1663.75147 -284.24638 -0.00823 0.00000 0.00000 0.00000 - C 3.75861 3.47919 -0.26568 -0.05590 -0.01063 -0.01243 -317.08188 -188.01096 4.28953 -0.00554 0.00000 0.00000 0.00000 - C 6.91838 2.64915 10.34386 0.01796 0.01510 0.00591 341.12175 -141.14775 -79.55979 -0.00061 0.00000 0.00000 0.00000 - C 1.25770 2.59682 10.70808 -0.01374 0.01406 -0.00886 590.46506 -49.73075 -603.90410 0.00209 0.00000 0.00000 0.00000 - C 7.64550 3.90971 10.38124 0.00136 -0.03307 0.04412 204.97003 -188.28601 104.80227 -0.01515 0.00000 0.00000 0.00000 - C 0.51583 3.83746 10.76498 0.00674 -0.00703 -0.04891 696.71797 -623.89090 16.05047 -0.01322 0.00000 0.00000 0.00000 -32 -time= 817.000 (fs) Energy= -186.52137 (Hartree) Temperature= 388.034 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.85609 -0.16321 -0.50002 -0.02336 0.00331 -0.00729 -359.85362 -283.81564 249.69530 0.00731 0.00000 0.00000 0.00000 - C 0.19889 -0.11282 -0.71406 -0.03355 -0.04199 -0.00983 -612.22251 567.60105 333.85712 -0.00810 0.00000 0.00000 0.00000 - C 6.57318 1.04651 -0.65634 -0.03131 0.02826 0.00379 218.76671 -150.78137 -688.90291 -0.00588 0.00000 0.00000 0.00000 - C -0.54095 1.09793 -0.72719 -0.00081 -0.02932 0.00414 -523.17610 158.44502 -125.04706 0.02253 0.00000 0.00000 0.00000 - C 2.65947 0.18339 10.71604 0.01724 0.00071 -0.01276 360.47271 87.27113 85.92943 0.00622 0.00000 0.00000 0.00000 - C 5.52041 0.14365 10.38296 -0.00353 0.02351 0.01761 -1024.70682 392.56457 441.51794 0.00684 0.00000 0.00000 0.00000 - C 3.37283 1.42349 10.58835 0.01661 -0.01644 0.00017 627.81489 -396.10214 -471.90787 -0.01343 0.00000 0.00000 0.00000 - C 4.81854 1.37486 10.47639 -0.02861 0.01137 -0.00292 618.03843 87.96364 -493.51569 -0.00584 0.00000 0.00000 0.00000 - C 5.81825 2.27956 -0.60456 0.03987 0.00725 0.00811 170.35419 151.06282 94.45464 -0.01426 0.00000 0.00000 0.00000 - C 0.11847 2.30528 -0.65363 0.06030 0.02784 -0.01569 -235.90597 -159.71141 -208.96865 -0.00229 0.00000 0.00000 0.00000 - C 6.53585 3.56741 -0.64815 0.00573 -0.05736 -0.00806 -276.00216 1019.92127 771.49797 0.01072 0.00000 0.00000 0.00000 - C -0.56593 3.52368 -0.82193 0.01733 0.03791 0.03600 -349.66977 -404.13973 852.02430 -0.01814 0.00000 0.00000 0.00000 - C 2.67753 2.65694 10.60453 -0.00265 -0.01321 0.01880 -3.29005 1097.49110 531.74915 0.01041 0.00000 0.00000 0.00000 - C 5.49855 2.62162 10.42624 0.01223 -0.00559 -0.01009 -637.68145 -519.80902 -674.93117 0.00797 0.00000 0.00000 0.00000 - C 3.36551 3.88557 10.63928 0.03222 -0.00657 -0.01244 -684.07509 246.29318 941.03765 -0.00296 0.00000 0.00000 0.00000 - C 4.81220 3.84980 10.45212 -0.02823 0.00205 0.00969 531.42684 -482.45693 -50.58843 -0.00530 0.00000 0.00000 0.00000 - C 1.59005 -0.14162 -0.58865 0.01025 -0.03291 0.02370 -94.83281 591.79188 -36.32601 -0.00138 0.00000 0.00000 0.00000 - C 4.40685 -0.23197 -0.33493 0.04051 0.03810 -0.00744 -92.64468 -325.32078 -938.16550 0.00078 0.00000 0.00000 0.00000 - C 2.30935 1.05056 -0.48832 0.00722 0.02457 0.00777 -242.01834 -297.59515 -134.85068 0.00381 0.00000 0.00000 0.00000 - C 3.72869 1.01778 -0.37194 -0.01695 -0.00798 -0.00132 -34.71439 265.78006 -436.33208 0.00027 0.00000 0.00000 0.00000 - C 6.93237 0.22114 10.47354 0.00389 -0.03167 -0.03170 64.37727 435.14046 293.36612 0.01473 0.00000 0.00000 0.00000 - C 1.25870 0.11036 10.68321 -0.01735 0.03879 0.01111 -146.84771 -873.21967 133.23086 0.01731 0.00000 0.00000 0.00000 - C 7.63422 1.43176 10.40941 0.02993 -0.00132 0.01951 156.92694 884.17731 852.14235 -0.00054 0.00000 0.00000 0.00000 - C 0.57196 1.37304 10.58590 -0.02870 -0.00256 -0.00188 1283.07287 279.37159 -317.40095 -0.01560 0.00000 0.00000 0.00000 - C 1.63228 2.32752 -0.51251 -0.07220 -0.06333 -0.00519 64.75109 1160.11215 134.31428 0.00105 0.00000 0.00000 0.00000 - C 4.43401 2.23689 -0.40678 -0.00017 0.01448 0.00586 -513.10450 -738.08669 -115.98888 0.01365 0.00000 0.00000 0.00000 - C 2.27322 3.48966 -0.33504 0.04663 0.06507 -0.02114 398.66596 -1513.74425 -380.51462 -0.00323 0.00000 0.00000 0.00000 - C 3.75313 3.47687 -0.26615 -0.04941 -0.01386 -0.01381 -548.20706 -231.95804 -47.03580 -0.00686 0.00000 0.00000 0.00000 - C 6.92254 2.64837 10.34331 0.01007 0.01871 0.00643 415.40007 -78.69665 -55.06274 0.00089 0.00000 0.00000 0.00000 - C 1.26304 2.59690 10.70168 -0.01233 0.01339 -0.00675 533.68233 8.41402 -640.45588 0.00746 0.00000 0.00000 0.00000 - C 7.64761 3.90646 10.38412 0.00029 -0.02702 0.04363 210.60113 -324.99842 287.26726 -0.01685 0.00000 0.00000 0.00000 - C 0.52307 3.83093 10.76312 -0.00126 -0.00420 -0.04848 724.60160 -652.96535 -186.08945 -0.01131 0.00000 0.00000 0.00000 -32 -time= 818.000 (fs) Energy= -186.51787 (Hartree) Temperature= 364.198 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.85153 -0.16591 -0.49783 -0.02163 0.01196 -0.00900 -456.42728 -270.14489 219.59498 0.00896 0.00000 0.00000 0.00000 - C 0.19139 -0.10888 -0.71113 -0.02498 -0.04668 -0.00880 -750.91220 393.99882 293.27098 -0.00931 0.00000 0.00000 0.00000 - C 6.57407 1.04617 -0.66307 -0.03766 0.02938 0.00653 89.33496 -33.92033 -673.16731 -0.00661 0.00000 0.00000 0.00000 - C -0.54621 1.09830 -0.72827 0.00401 -0.02768 0.00380 -526.50425 37.21444 -107.87887 0.02525 0.00000 0.00000 0.00000 - C 2.66378 0.18429 10.71637 0.01108 0.00170 -0.01202 431.75325 90.20948 33.22951 0.00739 0.00000 0.00000 0.00000 - C 5.51002 0.14855 10.38811 0.01354 0.01433 0.01552 -1039.30989 489.77338 514.39897 0.00711 0.00000 0.00000 0.00000 - C 3.37980 1.41885 10.58364 0.00934 -0.00475 0.00186 696.50753 -464.06409 -471.15413 -0.01917 0.00000 0.00000 0.00000 - C 4.82353 1.37621 10.47133 -0.03860 0.00914 -0.00154 499.74299 134.98796 -505.52232 0.00158 0.00000 0.00000 0.00000 - C 5.82161 2.28137 -0.60328 0.03280 0.00573 0.00831 335.20133 181.03680 128.04413 -0.01782 0.00000 0.00000 0.00000 - C 0.11860 2.30484 -0.65637 0.05763 0.02963 -0.01379 13.42063 -44.61200 -273.79164 -0.00521 0.00000 0.00000 0.00000 - C 6.53332 3.57524 -0.64077 0.00863 -0.06887 -0.00896 -252.28050 782.78248 738.24696 0.01342 0.00000 0.00000 0.00000 - C -0.56871 3.52121 -0.81192 0.01736 0.04268 0.03392 -278.01204 -247.39204 1000.93033 -0.01725 0.00000 0.00000 0.00000 - C 2.67739 2.66737 10.61063 0.00263 -0.02880 0.01628 -14.24271 1042.87064 609.55744 0.00992 0.00000 0.00000 0.00000 - C 5.49268 2.61619 10.41908 0.02484 0.00176 -0.00933 -587.11663 -542.92919 -716.56994 0.00677 0.00000 0.00000 0.00000 - C 3.36001 3.88776 10.64818 0.04325 -0.00709 -0.01479 -550.83103 219.11343 889.65497 0.00051 0.00000 0.00000 0.00000 - C 4.81635 3.84506 10.45202 -0.03697 0.00691 0.01109 414.70411 -473.96463 -10.47786 -0.00859 0.00000 0.00000 0.00000 - C 1.58953 -0.13706 -0.58803 0.00600 -0.03993 0.02312 -52.43145 455.72259 61.73521 -0.00645 0.00000 0.00000 0.00000 - C 4.40760 -0.23364 -0.34461 0.03341 0.03664 -0.00480 74.85512 -167.78082 -968.86302 -0.00256 0.00000 0.00000 0.00000 - C 2.30723 1.04860 -0.48935 0.00726 0.03036 0.00776 -212.15588 -196.02000 -102.68260 0.00347 0.00000 0.00000 0.00000 - C 3.72764 1.02011 -0.37635 -0.01844 -0.01631 -0.00164 -104.76975 232.80008 -441.71747 0.00243 0.00000 0.00000 0.00000 - C 6.93317 0.22418 10.47517 0.00234 -0.03226 -0.03031 80.48398 304.22035 162.34983 0.00807 0.00000 0.00000 0.00000 - C 1.25652 0.10323 10.68500 -0.00928 0.04683 0.00983 -218.57209 -712.85623 179.20701 0.01499 0.00000 0.00000 0.00000 - C 7.63703 1.44055 10.41874 0.03284 -0.01181 0.01683 280.69743 878.72895 932.84826 0.00147 0.00000 0.00000 0.00000 - C 0.58361 1.37573 10.58265 -0.03745 -0.00821 -0.00080 1164.43041 268.77168 -325.13098 -0.01808 0.00000 0.00000 0.00000 - C 1.62994 2.33651 -0.51138 -0.07598 -0.08379 -0.00785 -233.75628 898.26017 112.92634 0.00343 0.00000 0.00000 0.00000 - C 4.42887 2.23011 -0.40770 0.00792 0.02367 0.00535 -513.77762 -678.23217 -91.68134 0.01434 0.00000 0.00000 0.00000 - C 2.27914 3.47721 -0.33972 0.04304 0.08766 -0.01913 591.47587 -1244.72734 -467.85426 0.00192 0.00000 0.00000 0.00000 - C 3.74560 3.47398 -0.26719 -0.03926 -0.01449 -0.01522 -752.50061 -289.24376 -104.06770 -0.00800 0.00000 0.00000 0.00000 - C 6.92711 2.64835 10.34302 0.00222 0.02071 0.00703 457.05499 -1.32003 -28.40039 0.00239 0.00000 0.00000 0.00000 - C 1.26787 2.59754 10.69500 -0.01029 0.01212 -0.00479 482.71739 63.75528 -668.28443 0.01238 0.00000 0.00000 0.00000 - C 7.64973 3.90209 10.38879 -0.00084 -0.02016 0.04213 211.80075 -436.70475 467.73553 -0.01762 0.00000 0.00000 0.00000 - C 0.53027 3.82423 10.75926 -0.00880 -0.00040 -0.04717 719.41948 -670.33431 -386.48620 -0.00913 0.00000 0.00000 0.00000 -32 -time= 819.000 (fs) Energy= -186.51585 (Hartree) Temperature= 344.770 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.84607 -0.16812 -0.49600 -0.01809 0.01878 -0.01088 -545.84853 -220.70995 182.46668 0.01023 0.00000 0.00000 0.00000 - C 0.18284 -0.10687 -0.70856 -0.01553 -0.04958 -0.00734 -854.16876 200.98961 256.98141 -0.00993 0.00000 0.00000 0.00000 - C 6.57341 1.04705 -0.66953 -0.04155 0.02875 0.00910 -66.37873 87.56660 -646.10218 -0.00684 0.00000 0.00000 0.00000 - C -0.55131 1.09753 -0.72919 0.00869 -0.02376 0.00340 -509.90410 -77.20979 -92.10696 0.02661 0.00000 0.00000 0.00000 - C 2.66856 0.18526 10.71620 0.00464 0.00238 -0.01121 477.57150 97.24414 -16.40855 0.00795 0.00000 0.00000 0.00000 - C 5.50019 0.15404 10.39389 0.02888 0.00407 0.01317 -983.33480 549.03950 578.63681 0.00685 0.00000 0.00000 0.00000 - C 3.38715 1.41401 10.57901 0.00152 0.00610 0.00369 735.12111 -483.68337 -463.38282 -0.02377 0.00000 0.00000 0.00000 - C 4.82693 1.37794 10.46622 -0.04605 0.00687 -0.00028 340.15794 172.78744 -511.80168 0.00919 0.00000 0.00000 0.00000 - C 5.82631 2.28341 -0.60165 0.02399 0.00418 0.00851 470.80853 204.74051 162.48712 -0.02014 0.00000 0.00000 0.00000 - C 0.12112 2.30561 -0.65968 0.05213 0.02844 -0.01173 251.68823 77.88666 -330.73626 -0.00773 0.00000 0.00000 0.00000 - C 6.53116 3.58022 -0.63376 0.01117 -0.07600 -0.00940 -216.59355 498.03429 701.27375 0.01512 0.00000 0.00000 0.00000 - C -0.57078 3.52050 -0.80051 0.01693 0.04508 0.03129 -206.21330 -70.92742 1141.25160 -0.01563 0.00000 0.00000 0.00000 - C 2.67736 2.67661 10.61740 0.00732 -0.04228 0.01346 -3.35849 923.80816 676.95124 0.00889 0.00000 0.00000 0.00000 - C 5.48784 2.61083 10.41153 0.03547 0.00988 -0.00832 -484.41689 -535.63994 -755.08541 0.00511 0.00000 0.00000 0.00000 - C 3.35629 3.88966 10.65646 0.05148 -0.00766 -0.01672 -371.98833 189.79545 828.56311 0.00414 0.00000 0.00000 0.00000 - C 4.81897 3.84060 10.45237 -0.04251 0.01169 0.01215 261.84822 -445.39514 35.46256 -0.01140 0.00000 0.00000 0.00000 - C 1.58925 -0.13416 -0.58646 0.00197 -0.04417 0.02203 -27.63571 290.64240 157.41375 -0.01095 0.00000 0.00000 0.00000 - C 4.40973 -0.23381 -0.35450 0.02384 0.03274 -0.00206 212.97640 -16.30519 -988.62839 -0.00575 0.00000 0.00000 0.00000 - C 2.30541 1.04790 -0.49006 0.00538 0.03323 0.00753 -182.11257 -70.49500 -70.50491 0.00373 0.00000 0.00000 0.00000 - C 3.72583 1.02176 -0.38084 -0.01817 -0.02250 -0.00193 -181.01928 165.36038 -448.42606 0.00473 0.00000 0.00000 0.00000 - C 6.93407 0.22589 10.47554 0.00145 -0.03124 -0.02816 90.16661 170.84514 37.09661 0.00139 0.00000 0.00000 0.00000 - C 1.25395 0.09804 10.68720 -0.00102 0.05261 0.00830 -256.91469 -519.23851 219.91725 0.01196 0.00000 0.00000 0.00000 - C 7.64120 1.44884 10.42876 0.03347 -0.02214 0.01367 416.46964 829.91003 1002.50969 0.00301 0.00000 0.00000 0.00000 - C 0.59370 1.37808 10.57936 -0.04450 -0.01270 0.00061 1009.59138 234.80834 -328.38468 -0.01951 0.00000 0.00000 0.00000 - C 1.62446 2.34202 -0.51057 -0.07420 -0.09509 -0.00936 -547.89582 551.84792 80.55801 0.00452 0.00000 0.00000 0.00000 - C 4.42406 2.22430 -0.40839 0.01513 0.03158 0.00481 -481.03963 -580.38423 -69.49994 0.01408 0.00000 0.00000 0.00000 - C 2.28683 3.46839 -0.34519 0.03421 0.10095 -0.01778 769.41877 -882.29336 -546.87007 0.00642 0.00000 0.00000 0.00000 - C 3.73646 3.47049 -0.26886 -0.02577 -0.01263 -0.01661 -914.81918 -349.16279 -166.94117 -0.00848 0.00000 0.00000 0.00000 - C 6.93177 2.64920 10.34303 -0.00493 0.02077 0.00772 466.25221 84.31334 0.73594 0.00383 0.00000 0.00000 0.00000 - C 1.27227 2.59868 10.68812 -0.00789 0.01011 -0.00303 440.17413 113.87654 -688.01426 0.01665 0.00000 0.00000 0.00000 - C 7.65181 3.89689 10.39521 -0.00196 -0.01281 0.03968 208.33619 -520.06281 642.01750 -0.01741 0.00000 0.00000 0.00000 - C 0.53710 3.81751 10.75345 -0.01541 0.00438 -0.04499 683.06150 -671.98896 -581.42969 -0.00686 0.00000 0.00000 0.00000 -32 -time= 820.000 (fs) Energy= -186.51648 (Hartree) Temperature= 339.643 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.83986 -0.16955 -0.49463 -0.01257 0.02296 -0.01291 -620.65106 -143.06994 137.57246 0.01095 0.00000 0.00000 0.00000 - C 0.17366 -0.10691 -0.70629 -0.00593 -0.05039 -0.00552 -918.37717 -4.00827 226.72802 -0.00978 0.00000 0.00000 0.00000 - C 6.57102 1.04911 -0.67562 -0.04249 0.02644 0.01138 -238.15922 206.41088 -608.37359 -0.00658 0.00000 0.00000 0.00000 - C -0.55605 1.09578 -0.72997 0.01275 -0.01809 0.00291 -473.96998 -175.45645 -77.97793 0.02647 0.00000 0.00000 0.00000 - C 2.67353 0.18633 10.71558 -0.00145 0.00258 -0.01030 496.74514 107.08607 -62.66420 0.00791 0.00000 0.00000 0.00000 - C 5.49155 0.15970 10.40023 0.04158 -0.00634 0.01066 -863.95138 565.85390 633.19303 0.00606 0.00000 0.00000 0.00000 - C 3.39456 1.40943 10.57453 -0.00664 0.01547 0.00564 741.39831 -458.45790 -448.05821 -0.02697 0.00000 0.00000 0.00000 - C 4.82843 1.37995 10.46109 -0.05010 0.00464 0.00075 149.73381 201.17408 -512.86453 0.01651 0.00000 0.00000 0.00000 - C 5.83201 2.28563 -0.59967 0.01403 0.00271 0.00867 569.97753 222.03119 197.76897 -0.02097 0.00000 0.00000 0.00000 - C 0.12579 2.30757 -0.66347 0.04390 0.02456 -0.00951 467.19835 195.48797 -379.14428 -0.00948 0.00000 0.00000 0.00000 - C 6.52945 3.58206 -0.62713 0.01286 -0.07796 -0.00930 -170.44130 183.79005 662.48428 0.01560 0.00000 0.00000 0.00000 - C -0.57214 3.52165 -0.78780 0.01609 0.04479 0.02813 -136.21263 115.43339 1270.71281 -0.01343 0.00000 0.00000 0.00000 - C 2.67763 2.68410 10.62473 0.01135 -0.05282 0.01046 26.88310 748.98992 732.69571 0.00742 0.00000 0.00000 0.00000 - C 5.48446 2.60588 10.40363 0.04326 0.01809 -0.00701 -337.76648 -494.79129 -789.38498 0.00303 0.00000 0.00000 0.00000 - C 3.35469 3.89124 10.66406 0.05645 -0.00836 -0.01818 -159.16409 158.12353 759.53280 0.00765 0.00000 0.00000 0.00000 - C 4.81983 3.83663 10.45323 -0.04461 0.01604 0.01277 86.06611 -397.04939 85.78631 -0.01358 0.00000 0.00000 0.00000 - C 1.58906 -0.13308 -0.58397 -0.00108 -0.04560 0.02056 -19.49954 108.02881 248.57040 -0.01466 0.00000 0.00000 0.00000 - C 4.41285 -0.23262 -0.36447 0.01259 0.02716 0.00075 311.55285 119.05889 -997.05882 -0.00842 0.00000 0.00000 0.00000 - C 2.30381 1.04857 -0.49045 0.00154 0.03285 0.00702 -159.87557 66.89897 -39.27814 0.00465 0.00000 0.00000 0.00000 - C 3.72327 1.02248 -0.38540 -0.01600 -0.02594 -0.00221 -256.15630 72.31454 -456.32524 0.00689 0.00000 0.00000 0.00000 - C 6.93504 0.22631 10.47475 0.00123 -0.02881 -0.02525 96.13719 41.68994 -79.23466 -0.00491 0.00000 0.00000 0.00000 - C 1.25134 0.09502 10.68974 0.00667 0.05569 0.00652 -261.14688 -301.72852 254.31052 0.00843 0.00000 0.00000 0.00000 - C 7.64674 1.45623 10.43935 0.03169 -0.03144 0.01005 554.84716 738.37799 1059.13287 0.00396 0.00000 0.00000 0.00000 - C 0.60196 1.37990 10.57611 -0.04953 -0.01561 0.00226 825.59998 182.29580 -325.78583 -0.01988 0.00000 0.00000 0.00000 - C 1.61592 2.34361 -0.51015 -0.06556 -0.09562 -0.00953 -854.69475 158.69521 41.93910 0.00420 0.00000 0.00000 0.00000 - C 4.41988 2.21981 -0.40889 0.02073 0.03737 0.00427 -418.50656 -449.82647 -49.53656 0.01280 0.00000 0.00000 0.00000 - C 2.29594 3.46374 -0.35139 0.01891 0.10346 -0.01737 910.84008 -464.90166 -620.29742 0.00971 0.00000 0.00000 0.00000 - C 3.72624 3.46647 -0.27121 -0.00954 -0.00873 -0.01781 -1021.38376 -401.36594 -235.51356 -0.00794 0.00000 0.00000 0.00000 - C 6.93623 2.65090 10.34336 -0.01077 0.01859 0.00846 445.84489 170.17904 32.73839 0.00516 0.00000 0.00000 0.00000 - C 1.27635 2.60023 10.68111 -0.00549 0.00734 -0.00146 407.55770 155.66248 -700.46654 0.02009 0.00000 0.00000 0.00000 - C 7.65381 3.89116 10.40327 -0.00302 -0.00526 0.03627 200.22733 -573.04501 806.17264 -0.01623 0.00000 0.00000 0.00000 - C 0.54329 3.81097 10.74577 -0.02065 0.01021 -0.04204 619.34713 -653.88182 -767.37379 -0.00466 0.00000 0.00000 0.00000 -32 -time= 821.000 (fs) Energy= -186.51991 (Hartree) Temperature= 353.385 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.83314 -0.17003 -0.49379 -0.00525 0.02409 -0.01500 -672.63089 -48.14290 84.31088 0.01099 0.00000 0.00000 0.00000 - C 0.16423 -0.10903 -0.70425 0.00333 -0.04880 -0.00348 -942.90506 -212.35527 203.99950 -0.00880 0.00000 0.00000 0.00000 - C 6.56689 1.05227 -0.68123 -0.04024 0.02253 0.01339 -413.87328 315.71666 -561.22964 -0.00594 0.00000 0.00000 0.00000 - C -0.56026 1.09327 -0.73063 0.01569 -0.01142 0.00240 -421.27351 -250.26427 -65.83135 0.02473 0.00000 0.00000 0.00000 - C 2.67843 0.18751 10.71453 -0.00668 0.00227 -0.00937 490.73390 117.74718 -105.15088 0.00733 0.00000 0.00000 0.00000 - C 5.48463 0.16509 10.40700 0.05099 -0.01586 0.00801 -692.04842 539.65828 677.38428 0.00479 0.00000 0.00000 0.00000 - C 3.40170 1.40548 10.57028 -0.01496 0.02303 0.00760 713.93280 -394.49140 -424.63970 -0.02856 0.00000 0.00000 0.00000 - C 4.82786 1.38215 10.45599 -0.05010 0.00262 0.00152 -57.41705 220.35674 -509.63576 0.02307 0.00000 0.00000 0.00000 - C 5.83829 2.28797 -0.59734 0.00344 0.00131 0.00875 627.94509 233.25973 233.73746 -0.02016 0.00000 0.00000 0.00000 - C 0.13228 2.31054 -0.66765 0.03296 0.01859 -0.00719 648.66287 297.03653 -418.34154 -0.01028 0.00000 0.00000 0.00000 - C 6.52828 3.58067 -0.62089 0.01360 -0.07441 -0.00872 -117.29251 -138.54067 624.16099 0.01482 0.00000 0.00000 0.00000 - C -0.57283 3.52466 -0.77393 0.01485 0.04172 0.02447 -69.73127 300.61844 1387.10972 -0.01084 0.00000 0.00000 0.00000 - C 2.67836 2.68940 10.63249 0.01478 -0.05988 0.00733 73.77174 530.59212 776.03970 0.00562 0.00000 0.00000 0.00000 - C 5.48287 2.60168 10.39545 0.04771 0.02562 -0.00538 -158.94902 -419.98005 -818.25016 0.00061 0.00000 0.00000 0.00000 - C 3.35544 3.89247 10.67090 0.05783 -0.00924 -0.01917 74.18536 123.56901 684.49583 0.01084 0.00000 0.00000 0.00000 - C 4.81884 3.83332 10.45462 -0.04321 0.01968 0.01294 -98.39013 -330.71585 138.67666 -0.01495 0.00000 0.00000 0.00000 - C 1.58882 -0.13388 -0.58064 -0.00283 -0.04437 0.01877 -23.97346 -80.49502 333.70240 -0.01754 0.00000 0.00000 0.00000 - C 4.41648 -0.23030 -0.37441 0.00045 0.02060 0.00347 363.57157 231.34545 -993.86120 -0.01025 0.00000 0.00000 0.00000 - C 2.30227 1.05059 -0.49055 -0.00385 0.02925 0.00628 -153.53271 202.72678 -10.13486 0.00606 0.00000 0.00000 0.00000 - C 3.72005 1.02214 -0.39005 -0.01223 -0.02607 -0.00242 -322.35356 -34.92167 -465.35321 0.00860 0.00000 0.00000 0.00000 - C 6.93605 0.22554 10.47291 0.00166 -0.02534 -0.02168 101.19409 -77.42417 -183.52005 -0.01055 0.00000 0.00000 0.00000 - C 1.24900 0.09430 10.69256 0.01329 0.05571 0.00459 -233.60533 -71.47529 281.39428 0.00466 0.00000 0.00000 0.00000 - C 7.65360 1.46231 10.45036 0.02742 -0.03905 0.00601 685.86383 608.37341 1100.79823 0.00426 0.00000 0.00000 0.00000 - C 0.60817 1.38108 10.57294 -0.05232 -0.01679 0.00414 620.78278 117.77701 -316.32588 -0.01918 0.00000 0.00000 0.00000 - C 1.60466 2.34125 -0.51013 -0.05002 -0.08614 -0.00855 -1125.76669 -236.65980 2.64386 0.00281 0.00000 0.00000 0.00000 - C 4.41655 2.21685 -0.40921 0.02428 0.04041 0.00369 -332.81140 -295.29933 -31.78525 0.01049 0.00000 0.00000 0.00000 - C 2.30583 3.46337 -0.35831 -0.00248 0.09609 -0.01767 989.00370 -37.12707 -691.99008 0.01161 0.00000 0.00000 0.00000 - C 3.71563 3.46210 -0.27430 0.00851 -0.00337 -0.01876 -1060.85506 -437.44434 -309.02600 -0.00629 0.00000 0.00000 0.00000 - C 6.94024 2.65337 10.34404 -0.01496 0.01415 0.00935 401.27208 247.03203 67.84286 0.00628 0.00000 0.00000 0.00000 - C 1.28019 2.60209 10.67405 -0.00337 0.00393 -0.00014 384.83235 186.00771 -706.38069 0.02257 0.00000 0.00000 0.00000 - C 7.65569 3.88521 10.41284 -0.00402 0.00221 0.03203 187.70742 -594.80339 956.23628 -0.01409 0.00000 0.00000 0.00000 - C 0.54863 3.80486 10.73636 -0.02414 0.01687 -0.03836 533.94976 -611.67658 -941.07669 -0.00269 0.00000 0.00000 0.00000 -32 -time= 822.000 (fs) Energy= -186.52520 (Hartree) Temperature= 383.172 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.82619 -0.16951 -0.49356 0.00348 0.02232 -0.01701 -694.34115 51.46393 22.44658 0.01027 0.00000 0.00000 0.00000 - C 0.15494 -0.11318 -0.70235 0.01188 -0.04446 -0.00123 -929.14906 -414.11056 189.77345 -0.00704 0.00000 0.00000 0.00000 - C 6.56108 1.05636 -0.68629 -0.03486 0.01716 0.01502 -580.28383 408.89628 -505.74077 -0.00503 0.00000 0.00000 0.00000 - C -0.56383 1.09030 -0.73118 0.01722 -0.00455 0.00183 -356.43826 -297.46344 -55.76339 0.02140 0.00000 0.00000 0.00000 - C 2.68306 0.18878 10.71309 -0.01079 0.00135 -0.00839 463.08501 127.13301 -143.73864 0.00620 0.00000 0.00000 0.00000 - C 5.47981 0.16983 10.41411 0.05669 -0.02352 0.00534 -481.23161 474.09315 710.66862 0.00310 0.00000 0.00000 0.00000 - C 3.40822 1.40249 10.56635 -0.02326 0.02856 0.00956 652.07892 -299.28188 -393.06369 -0.02842 0.00000 0.00000 0.00000 - C 4.82521 1.38447 10.45096 -0.04564 0.00088 0.00200 -264.58990 231.18433 -503.19433 0.02844 0.00000 0.00000 0.00000 - C 5.84471 2.29035 -0.59464 -0.00733 0.00001 0.00871 642.15016 238.69596 270.07790 -0.01770 0.00000 0.00000 0.00000 - C 0.14012 2.31428 -0.67213 0.01943 0.01125 -0.00489 784.92315 373.90569 -447.91764 -0.01013 0.00000 0.00000 0.00000 - C 6.52767 3.57621 -0.61501 0.01340 -0.06561 -0.00773 -61.10104 -446.16627 588.25811 0.01288 0.00000 0.00000 0.00000 - C -0.57292 3.52939 -0.75905 0.01315 0.03558 0.02042 -8.34489 473.13467 1488.41879 -0.00802 0.00000 0.00000 0.00000 - C 2.67971 2.69223 10.64055 0.01763 -0.06324 0.00417 134.87446 283.00636 806.50206 0.00359 0.00000 0.00000 0.00000 - C 5.48325 2.59854 10.38705 0.04855 0.03173 -0.00343 38.30941 -314.05885 -840.33810 -0.00210 0.00000 0.00000 0.00000 - C 3.35857 3.89333 10.67696 0.05543 -0.01026 -0.01971 313.25049 85.36009 605.39723 0.01353 0.00000 0.00000 0.00000 - C 4.81607 3.83083 10.45654 -0.03830 0.02241 0.01262 -277.06460 -249.33833 192.33780 -0.01536 0.00000 0.00000 0.00000 - C 1.58846 -0.13652 -0.57652 -0.00338 -0.04069 0.01672 -35.67894 -263.93278 411.47364 -0.01967 0.00000 0.00000 0.00000 - C 4.42014 -0.22714 -0.38420 -0.01158 0.01366 0.00605 365.43297 316.53080 -979.38426 -0.01101 0.00000 0.00000 0.00000 - C 2.30058 1.05383 -0.49039 -0.01005 0.02272 0.00540 -169.46505 323.66510 15.97690 0.00758 0.00000 0.00000 0.00000 - C 3.71632 1.02071 -0.39481 -0.00724 -0.02293 -0.00257 -372.91969 -142.71574 -475.22806 0.00961 0.00000 0.00000 0.00000 - C 6.93713 0.22371 10.47018 0.00262 -0.02122 -0.01752 108.01985 -182.19840 -273.00470 -0.01532 0.00000 0.00000 0.00000 - C 1.24721 0.09589 10.69556 0.01855 0.05270 0.00248 -178.66312 158.85407 300.51925 0.00086 0.00000 0.00000 0.00000 - C 7.66160 1.46678 10.46162 0.02077 -0.04444 0.00160 799.23077 446.91324 1125.77491 0.00395 0.00000 0.00000 0.00000 - C 0.61221 1.38156 10.56995 -0.05268 -0.01616 0.00614 404.44434 48.36372 -299.05479 -0.01742 0.00000 0.00000 0.00000 - C 1.59133 2.33532 -0.51045 -0.02904 -0.06938 -0.00687 -1332.57589 -592.79234 -32.57660 0.00109 0.00000 0.00000 0.00000 - C 4.41422 2.21557 -0.40937 0.02564 0.04051 0.00309 -232.45969 -128.23000 -16.37686 0.00729 0.00000 0.00000 0.00000 - C 2.31562 3.46697 -0.36596 -0.02754 0.08161 -0.01820 978.73860 360.18780 -764.90232 0.01221 0.00000 0.00000 0.00000 - C 3.70538 3.45759 -0.27817 0.02713 0.00278 -0.01937 -1025.67987 -451.36620 -386.44155 -0.00371 0.00000 0.00000 0.00000 - C 6.94364 2.65642 10.34510 -0.01729 0.00772 0.01036 339.38420 305.54640 106.64608 0.00711 0.00000 0.00000 0.00000 - C 1.28390 2.60412 10.66698 -0.00180 0.00016 0.00101 370.88518 202.28083 -706.80708 0.02401 0.00000 0.00000 0.00000 - C 7.65740 3.87936 10.42372 -0.00495 0.00933 0.02709 171.05199 -585.64526 1088.79947 -0.01111 0.00000 0.00000 0.00000 - C 0.55297 3.79944 10.72537 -0.02565 0.02401 -0.03407 434.12709 -541.91537 -1099.53801 -0.00106 0.00000 0.00000 0.00000 -32 -time= 823.000 (fs) Energy= -186.53094 (Hartree) Temperature= 420.729 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.81939 -0.16808 -0.49404 0.01277 0.01817 -0.01874 -679.99578 143.74928 -47.70451 0.00878 0.00000 0.00000 0.00000 - C 0.14614 -0.11915 -0.70051 0.01957 -0.03726 0.00110 -880.07391 -597.94625 184.86645 -0.00464 0.00000 0.00000 0.00000 - C 6.55384 1.06116 -0.69072 -0.02665 0.01049 0.01628 -724.45952 479.84418 -443.47809 -0.00401 0.00000 0.00000 0.00000 - C -0.56668 1.08714 -0.73166 0.01723 0.00183 0.00121 -285.25798 -316.26196 -48.02460 0.01658 0.00000 0.00000 0.00000 - C 2.68725 0.19011 10.71131 -0.01355 -0.00016 -0.00741 418.45269 132.71513 -178.23535 0.00456 0.00000 0.00000 0.00000 - C 5.47735 0.17360 10.42144 0.05857 -0.02862 0.00270 -246.85317 376.83262 732.94323 0.00108 0.00000 0.00000 0.00000 - C 3.41378 1.40068 10.56281 -0.03122 0.03195 0.01145 555.88271 -181.20857 -353.34014 -0.02652 0.00000 0.00000 0.00000 - C 4.82068 1.38681 10.44601 -0.03672 -0.00048 0.00217 -453.30418 234.81602 -494.74274 0.03229 0.00000 0.00000 0.00000 - C 5.85083 2.29274 -0.59157 -0.01787 -0.00138 0.00856 611.81848 238.72287 306.26288 -0.01375 0.00000 0.00000 0.00000 - C 0.14878 2.31848 -0.67681 0.00354 0.00339 -0.00269 865.22960 420.42571 -467.96206 -0.00920 0.00000 0.00000 0.00000 - C 6.52761 3.56904 -0.60944 0.01260 -0.05220 -0.00650 -5.72453 -717.43188 556.48692 0.01002 0.00000 0.00000 0.00000 - C -0.57246 3.53559 -0.74332 0.01092 0.02644 0.01616 46.01225 620.25372 1573.04481 -0.00507 0.00000 0.00000 0.00000 - C 2.68179 2.69245 10.64879 0.01978 -0.06293 0.00104 207.74456 21.54655 823.90901 0.00145 0.00000 0.00000 0.00000 - C 5.48564 2.59672 10.37850 0.04576 0.03575 -0.00112 239.03026 -182.86435 -854.34621 -0.00498 0.00000 0.00000 0.00000 - C 3.36399 3.89376 10.68220 0.04926 -0.01140 -0.01975 542.40761 42.93170 524.09002 0.01560 0.00000 0.00000 0.00000 - C 4.81172 3.82926 10.45899 -0.03000 0.02406 0.01180 -435.43439 -156.66566 244.70282 -0.01468 0.00000 0.00000 0.00000 - C 1.58796 -0.14084 -0.57172 -0.00305 -0.03486 0.01435 -49.67462 -432.17421 480.76122 -0.02109 0.00000 0.00000 0.00000 - C 4.42331 -0.22341 -0.39375 -0.02258 0.00681 0.00838 317.53174 372.99830 -954.20039 -0.01061 0.00000 0.00000 0.00000 - C 2.29847 1.05801 -0.49001 -0.01608 0.01385 0.00442 -211.06026 417.61481 38.49180 0.00878 0.00000 0.00000 0.00000 - C 3.71229 1.01833 -0.39966 -0.00183 -0.01682 -0.00261 -402.87618 -237.50616 -485.68369 0.00980 0.00000 0.00000 0.00000 - C 6.93832 0.22101 10.46673 0.00397 -0.01679 -0.01292 118.81489 -269.94171 -345.26642 -0.01913 0.00000 0.00000 0.00000 - C 1.24619 0.09966 10.69867 0.02229 0.04680 0.00016 -102.00281 376.75511 310.93498 -0.00272 0.00000 0.00000 0.00000 - C 7.67045 1.46941 10.47295 0.01190 -0.04740 -0.00307 885.09110 263.19169 1132.58409 0.00312 0.00000 0.00000 0.00000 - C 0.61408 1.38138 10.56722 -0.05058 -0.01378 0.00822 186.63019 -18.44716 -273.50029 -0.01466 0.00000 0.00000 0.00000 - C 1.57681 2.32652 -0.51106 -0.00491 -0.04872 -0.00495 -1452.66209 -879.64669 -60.80039 -0.00018 0.00000 0.00000 0.00000 - C 4.41296 2.21596 -0.40940 0.02493 0.03783 0.00243 -126.47132 39.24931 -3.43537 0.00349 0.00000 0.00000 0.00000 - C 2.32427 3.47394 -0.37436 -0.05273 0.06319 -0.01839 864.82971 697.61537 -839.95175 0.01173 0.00000 0.00000 0.00000 - C 3.69624 3.45319 -0.28283 0.04442 0.00921 -0.01960 -913.54926 -439.85691 -466.35247 -0.00064 0.00000 0.00000 0.00000 - C 6.94632 2.65980 10.34660 -0.01773 -0.00014 0.01149 267.87703 337.47906 149.64481 0.00760 0.00000 0.00000 0.00000 - C 1.28754 2.60615 10.65995 -0.00100 -0.00358 0.00196 363.42157 202.95478 -702.47244 0.02433 0.00000 0.00000 0.00000 - C 7.65891 3.87389 10.43573 -0.00576 0.01567 0.02164 150.57215 -547.07838 1200.99400 -0.00746 0.00000 0.00000 0.00000 - C 0.55625 3.79501 10.71296 -0.02510 0.03105 -0.02923 328.05347 -442.66632 -1240.22014 0.00013 0.00000 0.00000 0.00000 -32 -time= 824.000 (fs) Energy= -186.53575 (Hartree) Temperature= 456.372 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.81312 -0.16589 -0.49529 0.02164 0.01235 -0.02009 -627.22287 218.88417 -125.00785 0.00663 0.00000 0.00000 0.00000 - C 0.13815 -0.12667 -0.69861 0.02632 -0.02712 0.00338 -799.17256 -751.99196 189.58597 -0.00183 0.00000 0.00000 0.00000 - C 6.54549 1.06639 -0.69448 -0.01629 0.00284 0.01718 -834.67065 523.22388 -375.98090 -0.00299 0.00000 0.00000 0.00000 - C -0.56882 1.08405 -0.73209 0.01588 0.00720 0.00060 -214.02926 -308.68570 -42.81337 0.01053 0.00000 0.00000 0.00000 - C 2.69087 0.19143 10.70922 -0.01501 -0.00217 -0.00643 362.40747 132.05130 -208.68584 0.00242 0.00000 0.00000 0.00000 - C 5.47730 0.17619 10.42888 0.05669 -0.03074 0.00005 -4.71051 258.52371 744.28890 -0.00116 0.00000 0.00000 0.00000 - C 3.41805 1.40019 10.55976 -0.03835 0.03307 0.01325 426.80057 -49.11379 -305.82619 -0.02296 0.00000 0.00000 0.00000 - C 4.81463 1.38914 10.44116 -0.02388 -0.00157 0.00212 -605.14544 232.81904 -485.56696 0.03440 0.00000 0.00000 0.00000 - C 5.85621 2.29507 -0.58816 -0.02769 -0.00286 0.00829 537.92286 233.01798 341.84154 -0.00859 0.00000 0.00000 0.00000 - C 0.15757 2.32283 -0.68160 -0.01394 -0.00431 -0.00064 879.83227 434.44660 -478.89317 -0.00770 0.00000 0.00000 0.00000 - C 6.52807 3.55970 -0.60414 0.01148 -0.03532 -0.00516 46.34859 -933.26978 529.80756 0.00658 0.00000 0.00000 0.00000 - C -0.57155 3.54289 -0.72692 0.00805 0.01446 0.01176 91.13105 729.56596 1640.05117 -0.00202 0.00000 0.00000 0.00000 - C 2.68468 2.69006 10.65707 0.02101 -0.05920 -0.00206 289.52755 -238.63912 828.38684 -0.00069 0.00000 0.00000 0.00000 - C 5.48992 2.59636 10.36991 0.03957 0.03732 0.00149 428.19627 -35.04534 -858.79238 -0.00789 0.00000 0.00000 0.00000 - C 3.37145 3.89371 10.68663 0.03947 -0.01243 -0.01935 746.03640 -4.18655 442.61809 0.01697 0.00000 0.00000 0.00000 - C 4.80612 3.82869 10.46193 -0.01852 0.02467 0.01044 -559.49268 -57.18454 293.66788 -0.01286 0.00000 0.00000 0.00000 - C 1.58734 -0.14660 -0.56631 -0.00252 -0.02732 0.01164 -62.29126 -576.31523 540.29642 -0.02178 0.00000 0.00000 0.00000 - C 4.42555 -0.21940 -0.40294 -0.03159 0.00034 0.01033 224.14494 401.14986 -919.35064 -0.00909 0.00000 0.00000 0.00000 - C 2.29569 1.06275 -0.48944 -0.02087 0.00337 0.00350 -277.55999 474.87332 56.96528 0.00934 0.00000 0.00000 0.00000 - C 3.70819 1.01526 -0.40463 0.00323 -0.00843 -0.00251 -410.45605 -307.03421 -496.27926 0.00914 0.00000 0.00000 0.00000 - C 6.93967 0.21762 10.46274 0.00553 -0.01235 -0.00794 135.21785 -339.35094 -398.48154 -0.02192 0.00000 0.00000 0.00000 - C 1.24610 0.10536 10.70179 0.02455 0.03856 -0.00226 -9.85069 570.26357 311.79386 -0.00589 0.00000 0.00000 0.00000 - C 7.67979 1.47009 10.48415 0.00117 -0.04803 -0.00795 934.26131 67.21458 1120.06039 0.00190 0.00000 0.00000 0.00000 - C 0.61385 1.38063 10.56482 -0.04601 -0.00993 0.01023 -22.51151 -75.41038 -239.33225 -0.01100 0.00000 0.00000 0.00000 - C 1.56208 2.31571 -0.51187 0.01983 -0.02708 -0.00315 -1472.98180 -1081.06152 -81.09481 -0.00043 0.00000 0.00000 0.00000 - C 4.41272 2.21792 -0.40934 0.02250 0.03288 0.00165 -23.42533 195.65889 6.80090 -0.00051 0.00000 0.00000 0.00000 - C 2.33073 3.48353 -0.38352 -0.07397 0.04344 -0.01770 646.77746 958.88586 -915.79346 0.01038 0.00000 0.00000 0.00000 - C 3.68894 3.44917 -0.28830 0.05822 0.01557 -0.01951 -729.91574 -401.76204 -547.19881 0.00233 0.00000 0.00000 0.00000 - C 6.94826 2.66317 10.34857 -0.01632 -0.00863 0.01272 194.55547 336.89709 197.33566 0.00774 0.00000 0.00000 0.00000 - C 1.29113 2.60803 10.65301 -0.00108 -0.00683 0.00279 359.26668 188.17078 -694.16700 0.02350 0.00000 0.00000 0.00000 - C 7.66017 3.86906 10.44864 -0.00647 0.02093 0.01586 126.75575 -482.29093 1290.65990 -0.00337 0.00000 0.00000 0.00000 - C 0.55850 3.79187 10.69935 -0.02251 0.03732 -0.02390 224.25386 -314.30459 -1360.89593 0.00081 0.00000 0.00000 0.00000 -32 -time= 825.000 (fs) Energy= -186.53874 (Hartree) Temperature= 482.508 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80774 -0.16319 -0.49737 0.02905 0.00572 -0.02086 -537.77302 269.93062 -207.89694 0.00393 0.00000 0.00000 0.00000 - C 0.13124 -0.13532 -0.69657 0.03215 -0.01437 0.00553 -690.36217 -864.11226 203.75037 0.00111 0.00000 0.00000 0.00000 - C 6.53647 1.07174 -0.69753 -0.00463 -0.00533 0.01772 -902.03186 534.95480 -304.78367 -0.00207 0.00000 0.00000 0.00000 - C -0.57030 1.08126 -0.73249 0.01349 0.01126 0.00005 -148.38509 -278.92716 -40.13777 0.00366 0.00000 0.00000 0.00000 - C 2.69388 0.19266 10.70687 -0.01527 -0.00445 -0.00544 300.33741 123.09633 -235.10370 -0.00014 0.00000 0.00000 0.00000 - C 5.47959 0.17750 10.43633 0.05144 -0.02994 -0.00253 229.67166 131.43397 744.68828 -0.00349 0.00000 0.00000 0.00000 - C 3.42073 1.40106 10.55725 -0.04390 0.03186 0.01481 268.23246 87.60905 -250.86714 -0.01793 0.00000 0.00000 0.00000 - C 4.80759 1.39141 10.43639 -0.00820 -0.00230 0.00192 -703.89604 226.33918 -476.61750 0.03462 0.00000 0.00000 0.00000 - C 5.86045 2.29728 -0.58439 -0.03637 -0.00452 0.00791 423.41661 221.20830 376.27391 -0.00260 0.00000 0.00000 0.00000 - C 0.16580 2.32699 -0.68642 -0.03185 -0.01134 0.00128 822.18831 416.61921 -481.34514 -0.00596 0.00000 0.00000 0.00000 - C 6.52901 3.54891 -0.59906 0.01032 -0.01636 -0.00384 93.80468 -1079.28201 508.62914 0.00289 0.00000 0.00000 0.00000 - C -0.57030 3.55078 -0.71003 0.00450 0.00013 0.00728 124.40281 789.34531 1688.85183 0.00117 0.00000 0.00000 0.00000 - C 2.68845 2.68523 10.66527 0.02104 -0.05236 -0.00506 376.37405 -483.40945 820.02540 -0.00268 0.00000 0.00000 0.00000 - C 5.49584 2.59756 10.36139 0.03049 0.03638 0.00440 591.76712 119.26387 -852.44099 -0.01063 0.00000 0.00000 0.00000 - C 3.38054 3.89316 10.69025 0.02657 -0.01320 -0.01849 909.22611 -55.56579 362.77691 0.01761 0.00000 0.00000 0.00000 - C 4.79976 3.82914 10.46530 -0.00434 0.02424 0.00854 -636.08661 44.81573 337.02908 -0.00992 0.00000 0.00000 0.00000 - C 1.58661 -0.15350 -0.56043 -0.00241 -0.01842 0.00858 -72.73392 -689.26475 588.60701 -0.02163 0.00000 0.00000 0.00000 - C 4.42649 -0.21537 -0.41170 -0.03776 -0.00557 0.01183 93.51996 402.55519 -876.45443 -0.00662 0.00000 0.00000 0.00000 - C 2.29205 1.06764 -0.48872 -0.02348 -0.00783 0.00269 -363.85579 488.81818 71.60706 0.00906 0.00000 0.00000 0.00000 - C 3.70421 1.01184 -0.40969 0.00718 0.00125 -0.00228 -397.10604 -341.89949 -506.47229 0.00772 0.00000 0.00000 0.00000 - C 6.94125 0.21372 10.45843 0.00717 -0.00817 -0.00283 158.08253 -390.40602 -431.15212 -0.02369 0.00000 0.00000 0.00000 - C 1.24701 0.11266 10.70481 0.02539 0.02853 -0.00480 91.63719 729.67177 302.62732 -0.00850 0.00000 0.00000 0.00000 - C 7.68918 1.46877 10.49502 -0.01085 -0.04650 -0.01287 939.09271 -131.37163 1087.35769 0.00043 0.00000 0.00000 0.00000 - C 0.61172 1.37946 10.56286 -0.03909 -0.00497 0.01218 -212.77263 -116.46948 -196.86753 -0.00656 0.00000 0.00000 0.00000 - C 1.54817 2.30378 -0.51281 0.04273 -0.00641 -0.00166 -1391.01053 -1193.03216 -93.93114 0.00058 0.00000 0.00000 0.00000 - C 4.41342 2.22124 -0.40920 0.01881 0.02641 0.00075 69.57809 331.61842 13.78414 -0.00423 0.00000 0.00000 0.00000 - C 2.33414 3.49492 -0.39341 -0.08778 0.02370 -0.01593 340.91687 1138.48826 -988.78191 0.00841 0.00000 0.00000 0.00000 - C 3.68405 3.44580 -0.29458 0.06636 0.02168 -0.01924 -489.22483 -337.38608 -627.69852 0.00458 0.00000 0.00000 0.00000 - C 6.94953 2.66618 10.35107 -0.01330 -0.01686 0.01401 127.05692 301.20146 250.11111 0.00753 0.00000 0.00000 0.00000 - C 1.29468 2.60963 10.64619 -0.00205 -0.00922 0.00351 354.78010 159.91699 -682.46559 0.02153 0.00000 0.00000 0.00000 - C 7.66117 3.86511 10.46220 -0.00708 0.02477 0.00989 99.97582 -395.77567 1356.41751 0.00087 0.00000 0.00000 0.00000 - C 0.55981 3.79027 10.68476 -0.01812 0.04221 -0.01816 131.17711 -159.98469 -1459.52036 0.00094 0.00000 0.00000 0.00000 -32 -time= 826.000 (fs) Energy= -186.53962 (Hartree) Temperature= 495.264 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80357 -0.16025 -0.50031 0.03416 -0.00103 -0.02102 -417.66776 293.57291 -293.98559 0.00087 0.00000 0.00000 0.00000 - C 0.12567 -0.14455 -0.69431 0.03699 0.00030 0.00745 -557.44512 -923.51878 226.73823 0.00387 0.00000 0.00000 0.00000 - C 6.52726 1.07687 -0.69984 0.00733 -0.01348 0.01794 -921.19526 512.91270 -231.38411 -0.00128 0.00000 0.00000 0.00000 - C -0.57123 1.07894 -0.73289 0.01042 0.01391 -0.00041 -92.64282 -232.35850 -39.77926 -0.00348 0.00000 0.00000 0.00000 - C 2.69625 0.19371 10.70429 -0.01454 -0.00683 -0.00444 237.17423 104.69394 -257.44915 -0.00300 0.00000 0.00000 0.00000 - C 5.48402 0.17758 10.44367 0.04344 -0.02647 -0.00504 442.31916 7.65728 734.35533 -0.00577 0.00000 0.00000 0.00000 - C 3.42160 1.40326 10.55535 -0.04706 0.02831 0.01606 86.68634 219.34261 -189.50317 -0.01175 0.00000 0.00000 0.00000 - C 4.80021 1.39357 10.43170 0.00876 -0.00276 0.00168 -737.82256 216.81173 -468.54943 0.03292 0.00000 0.00000 0.00000 - C 5.86318 2.29931 -0.58030 -0.04329 -0.00638 0.00741 273.01259 202.52817 409.10682 0.00371 0.00000 0.00000 0.00000 - C 0.17270 2.33069 -0.69117 -0.04843 -0.01741 0.00318 690.48123 369.72769 -475.92319 -0.00432 0.00000 0.00000 0.00000 - C 6.53038 3.53744 -0.59413 0.00920 0.00325 -0.00261 136.44339 -1146.93289 492.91040 -0.00071 0.00000 0.00000 0.00000 - C -0.56887 3.55868 -0.69284 0.00041 -0.01561 0.00279 142.96660 789.89548 1719.10383 0.00449 0.00000 0.00000 0.00000 - C 2.69308 2.67823 10.67327 0.01949 -0.04294 -0.00791 463.32989 -699.90920 799.24135 -0.00432 0.00000 0.00000 0.00000 - C 5.50302 2.60025 10.35305 0.01931 0.03318 0.00747 717.78973 269.69813 -834.10983 -0.01301 0.00000 0.00000 0.00000 - C 3.39074 3.89206 10.69312 0.01131 -0.01354 -0.01723 1019.04613 -110.15816 286.46242 0.01750 0.00000 0.00000 0.00000 - C 4.79322 3.83059 10.46902 0.01186 0.02293 0.00618 -654.03652 145.02414 372.47562 -0.00602 0.00000 0.00000 0.00000 - C 1.58579 -0.16115 -0.55418 -0.00335 -0.00846 0.00523 -82.71722 -765.42545 624.23599 -0.02052 0.00000 0.00000 0.00000 - C 4.42586 -0.21157 -0.41998 -0.04053 -0.01072 0.01285 -62.62676 379.54370 -827.39375 -0.00342 0.00000 0.00000 0.00000 - C 2.28744 1.07221 -0.48789 -0.02326 -0.01883 0.00207 -460.94859 456.45251 82.89220 0.00798 0.00000 0.00000 0.00000 - C 3.70054 1.00848 -0.41485 0.00946 0.01125 -0.00189 -367.46128 -336.72320 -515.74417 0.00569 0.00000 0.00000 0.00000 - C 6.94313 0.20948 10.45400 0.00870 -0.00441 0.00235 187.71507 -424.17104 -442.70927 -0.02444 0.00000 0.00000 0.00000 - C 1.24898 0.12114 10.70764 0.02492 0.01752 -0.00747 196.59009 847.61232 282.90644 -0.01042 0.00000 0.00000 0.00000 - C 7.69812 1.46554 10.50536 -0.02361 -0.04324 -0.01766 894.19099 -323.64134 1034.29596 -0.00113 0.00000 0.00000 0.00000 - C 0.60798 1.37809 10.56139 -0.03012 0.00062 0.01388 -374.39538 -137.02259 -146.38197 -0.00155 0.00000 0.00000 0.00000 - C 1.53602 2.29158 -0.51382 0.06160 0.01233 -0.00071 -1214.36040 -1219.54078 -100.64061 0.00268 0.00000 0.00000 0.00000 - C 4.41489 2.22564 -0.40903 0.01424 0.01912 -0.00026 147.31033 440.79314 17.04050 -0.00727 0.00000 0.00000 0.00000 - C 2.33392 3.50728 -0.40395 -0.09206 0.00439 -0.01291 -22.05370 1236.47483 -1054.49450 0.00601 0.00000 0.00000 0.00000 - C 3.68190 3.44332 -0.30165 0.06741 0.02748 -0.01893 -214.89191 -247.75297 -707.09554 0.00568 0.00000 0.00000 0.00000 - C 6.95025 2.66849 10.35416 -0.00894 -0.02402 0.01529 72.03180 231.47311 308.19959 0.00701 0.00000 0.00000 0.00000 - C 1.29814 2.61085 10.63951 -0.00384 -0.01038 0.00417 346.26293 121.78134 -667.80449 0.01850 0.00000 0.00000 0.00000 - C 7.66188 3.86217 10.47618 -0.00751 0.02689 0.00385 70.69100 -293.37559 1397.43441 0.00497 0.00000 0.00000 0.00000 - C 0.56037 3.79041 10.66941 -0.01233 0.04516 -0.01206 56.22379 14.53475 -1534.45106 0.00052 0.00000 0.00000 0.00000 -32 -time= 827.000 (fs) Energy= -186.53856 (Hartree) Temperature= 494.373 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80080 -0.15736 -0.50411 0.03641 -0.00740 -0.02052 -276.44187 289.28723 -380.80564 -0.00232 0.00000 0.00000 0.00000 - C 0.12162 -0.15377 -0.69173 0.04056 0.01565 0.00900 -404.53267 -922.29300 257.61707 0.00612 0.00000 0.00000 0.00000 - C 6.51835 1.08144 -0.70142 0.01860 -0.02097 0.01789 -890.90531 457.16244 -157.13088 -0.00062 0.00000 0.00000 0.00000 - C -0.57172 1.07719 -0.73331 0.00708 0.01520 -0.00072 -49.57377 -174.87636 -41.37792 -0.01026 0.00000 0.00000 0.00000 - C 2.69802 0.19447 10.70154 -0.01304 -0.00907 -0.00344 177.02979 76.44428 -275.71846 -0.00597 0.00000 0.00000 0.00000 - C 5.49024 0.17656 10.45081 0.03346 -0.02094 -0.00747 621.89736 -101.79883 713.61340 -0.00783 0.00000 0.00000 0.00000 - C 3.42052 1.40662 10.55412 -0.04688 0.02231 0.01685 -107.90236 336.38656 -123.02011 -0.00482 0.00000 0.00000 0.00000 - C 4.79319 1.39563 10.42709 0.02521 -0.00298 0.00158 -701.59939 205.39689 -461.49757 0.02939 0.00000 0.00000 0.00000 - C 5.86412 2.30107 -0.57590 -0.04793 -0.00833 0.00676 94.00603 176.14152 439.82130 0.00982 0.00000 0.00000 0.00000 - C 0.17760 2.33367 -0.69580 -0.06164 -0.02242 0.00525 490.22205 297.73201 -462.68948 -0.00300 0.00000 0.00000 0.00000 - C 6.53212 3.52611 -0.58931 0.00799 0.02200 -0.00155 174.46021 -1133.51447 482.20084 -0.00393 0.00000 0.00000 0.00000 - C -0.56743 3.56594 -0.67553 -0.00397 -0.03151 -0.00171 144.63531 725.31630 1730.73111 0.00791 0.00000 0.00000 0.00000 - C 2.69852 2.66945 10.68093 0.01605 -0.03129 -0.01054 543.89074 -877.44481 766.63930 -0.00540 0.00000 0.00000 0.00000 - C 5.51100 2.60432 10.34502 0.00695 0.02810 0.01069 797.59843 406.87559 -803.11228 -0.01482 0.00000 0.00000 0.00000 - C 3.40139 3.89039 10.69527 -0.00523 -0.01333 -0.01565 1065.80627 -166.15569 215.30607 0.01658 0.00000 0.00000 0.00000 - C 4.78717 3.83299 10.47300 0.02897 0.02087 0.00348 -605.00804 239.81939 398.11933 -0.00142 0.00000 0.00000 0.00000 - C 1.58482 -0.16916 -0.54772 -0.00574 0.00233 0.00164 -96.59072 -800.43302 645.94801 -0.01831 0.00000 0.00000 0.00000 - C 4.42356 -0.20822 -0.42772 -0.03952 -0.01486 0.01331 -230.22560 335.20276 -774.19021 0.00022 0.00000 0.00000 0.00000 - C 2.28187 1.07599 -0.48698 -0.02007 -0.02886 0.00165 -557.12636 378.59923 91.54301 0.00634 0.00000 0.00000 0.00000 - C 3.69726 1.00557 -0.42008 0.00990 0.02064 -0.00135 -328.37868 -290.22018 -523.47713 0.00319 0.00000 0.00000 0.00000 - C 6.94536 0.20505 10.44968 0.00996 -0.00119 0.00738 223.66899 -442.40715 -432.88814 -0.02419 0.00000 0.00000 0.00000 - C 1.25197 0.13034 10.71016 0.02323 0.00629 -0.01015 299.61115 920.03967 252.11047 -0.01157 0.00000 0.00000 0.00000 - C 7.70609 1.46051 10.51498 -0.03628 -0.03854 -0.02208 796.54847 -502.43296 961.38396 -0.00265 0.00000 0.00000 0.00000 - C 0.60299 1.37675 10.56050 -0.01957 0.00634 0.01535 -498.95385 -134.49900 -88.89346 0.00373 0.00000 0.00000 0.00000 - C 1.52643 2.27990 -0.51485 0.07463 0.02875 -0.00040 -959.67631 -1168.58723 -103.49506 0.00528 0.00000 0.00000 0.00000 - C 4.41696 2.23084 -0.40887 0.00918 0.01166 -0.00135 206.18076 519.84651 16.05597 -0.00933 0.00000 0.00000 0.00000 - C 2.32990 3.51983 -0.41503 -0.08639 -0.01465 -0.00889 -402.71030 1254.59488 -1107.79465 0.00334 0.00000 0.00000 0.00000 - C 3.68254 3.44198 -0.30950 0.06117 0.03285 -0.01865 63.78915 -134.17138 -785.28257 0.00553 0.00000 0.00000 0.00000 - C 6.95060 2.66981 10.35787 -0.00365 -0.02943 0.01648 35.05202 132.13173 371.51307 0.00621 0.00000 0.00000 0.00000 - C 1.30144 2.61163 10.63301 -0.00628 -0.01015 0.00481 330.35587 78.85914 -650.46603 0.01457 0.00000 0.00000 0.00000 - C 7.66228 3.86035 10.49031 -0.00755 0.02712 -0.00219 39.63666 -182.23539 1413.45324 0.00863 0.00000 0.00000 0.00000 - C 0.56042 3.79243 10.65357 -0.00561 0.04587 -0.00569 5.23599 201.23333 -1584.21654 -0.00045 0.00000 0.00000 0.00000 -32 -time= 828.000 (fs) Energy= -186.53614 (Hartree) Temperature= 482.363 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.79954 -0.15477 -0.50877 0.03569 -0.01301 -0.01942 -125.90445 258.70118 -465.61656 -0.00540 0.00000 0.00000 0.00000 - C 0.11926 -0.16235 -0.68878 0.04247 0.03024 0.01022 -236.82612 -857.58072 294.86706 0.00755 0.00000 0.00000 0.00000 - C 6.51021 1.08514 -0.70225 0.02840 -0.02713 0.01764 -814.00856 370.46131 -83.12462 -0.00005 0.00000 0.00000 0.00000 - C -0.57193 1.07607 -0.73375 0.00380 0.01522 -0.00084 -20.29808 -112.03404 -44.30422 -0.01606 0.00000 0.00000 0.00000 - C 2.69925 0.19486 10.69864 -0.01097 -0.01100 -0.00246 123.11655 38.92921 -289.88997 -0.00883 0.00000 0.00000 0.00000 - C 5.49784 0.17468 10.45763 0.02247 -0.01396 -0.00977 760.25634 -188.38875 682.75084 -0.00950 0.00000 0.00000 0.00000 - C 3.41750 1.41091 10.55359 -0.04258 0.01391 0.01705 -301.71157 428.61304 -53.30747 0.00241 0.00000 0.00000 0.00000 - C 4.78722 1.39756 10.42254 0.03940 -0.00296 0.00172 -597.36154 193.07780 -454.91839 0.02423 0.00000 0.00000 0.00000 - C 5.86307 2.30249 -0.57123 -0.04964 -0.01016 0.00590 -104.17960 141.69894 467.78253 0.01525 0.00000 0.00000 0.00000 - C 0.17996 2.33572 -0.70021 -0.06963 -0.02637 0.00773 235.35172 205.03843 -440.94232 -0.00212 0.00000 0.00000 0.00000 - C 6.53420 3.51568 -0.58455 0.00636 0.03841 -0.00064 207.49272 -1042.57228 475.83808 -0.00656 0.00000 0.00000 0.00000 - C -0.56614 3.57189 -0.65829 -0.00803 -0.04594 -0.00613 128.22891 595.04658 1723.68742 0.01128 0.00000 0.00000 0.00000 - C 2.70462 2.65939 10.68816 0.01058 -0.01784 -0.01290 610.25893 -1006.82305 723.08152 -0.00569 0.00000 0.00000 0.00000 - C 5.51926 2.60955 10.33743 -0.00543 0.02169 0.01381 826.33750 523.03762 -758.87979 -0.01591 0.00000 0.00000 0.00000 - C 3.41183 3.88818 10.69678 -0.02158 -0.01253 -0.01392 1044.17704 -221.25955 150.61411 0.01481 0.00000 0.00000 0.00000 - C 4.78232 3.83625 10.47713 0.04557 0.01826 0.00070 -485.22427 326.09298 412.55859 0.00353 0.00000 0.00000 0.00000 - C 1.58362 -0.17706 -0.54120 -0.00962 0.01364 -0.00199 -120.32036 -790.82026 652.74297 -0.01494 0.00000 0.00000 0.00000 - C 4.41962 -0.20549 -0.43491 -0.03494 -0.01770 0.01324 -393.63131 273.74643 -719.14601 0.00398 0.00000 0.00000 0.00000 - C 2.27547 1.07859 -0.48599 -0.01413 -0.03717 0.00139 -640.09025 259.28790 98.39066 0.00444 0.00000 0.00000 0.00000 - C 3.69438 1.00353 -0.42537 0.00869 0.02864 -0.00071 -287.46153 -204.90084 -529.04397 0.00039 0.00000 0.00000 0.00000 - C 6.94801 0.20058 10.44565 0.01069 0.00143 0.01209 264.86248 -447.35160 -402.33252 -0.02294 0.00000 0.00000 0.00000 - C 1.25593 0.13980 10.71227 0.02038 -0.00435 -0.01281 395.65308 946.05484 210.16296 -0.01186 0.00000 0.00000 0.00000 - C 7.71255 1.45389 10.52368 -0.04787 -0.03273 -0.02595 646.53427 -661.80451 870.10734 -0.00400 0.00000 0.00000 0.00000 - C 0.59719 1.37566 10.56025 -0.00813 0.01169 0.01645 -579.86925 -108.30928 -25.40182 0.00894 0.00000 0.00000 0.00000 - C 1.51992 2.26940 -0.51590 0.08042 0.04280 -0.00089 -651.10656 -1049.74270 -105.13621 0.00769 0.00000 0.00000 0.00000 - C 4.41940 2.23652 -0.40876 0.00379 0.00455 -0.00253 244.12322 568.04697 10.50450 -0.01031 0.00000 0.00000 0.00000 - C 2.32230 3.53177 -0.42648 -0.07218 -0.03343 -0.00421 -759.91062 1194.03071 -1144.51383 0.00054 0.00000 0.00000 0.00000 - C 3.68571 3.44199 -0.31813 0.04881 0.03753 -0.01838 316.68039 1.62898 -862.37910 0.00433 0.00000 0.00000 0.00000 - C 6.95080 2.66992 10.36227 0.00212 -0.03273 0.01754 19.97796 10.42737 439.69962 0.00517 0.00000 0.00000 0.00000 - C 1.30449 2.61200 10.62670 -0.00914 -0.00858 0.00544 304.39842 36.90133 -630.55003 0.00993 0.00000 0.00000 0.00000 - C 7.66236 3.85965 10.50436 -0.00710 0.02542 -0.00809 8.43479 -70.09298 1404.42596 0.01162 0.00000 0.00000 0.00000 - C 0.56024 3.79633 10.63750 0.00137 0.04426 0.00059 -17.98025 390.85894 -1607.72734 -0.00191 0.00000 0.00000 0.00000 -32 -time= 829.000 (fs) Energy= -186.53316 (Hartree) Temperature= 463.872 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.79976 -0.15272 -0.51423 0.03233 -0.01767 -0.01774 21.67426 204.89933 -545.87735 -0.00813 0.00000 0.00000 0.00000 - C 0.11864 -0.16968 -0.68541 0.04220 0.04237 0.01108 -61.22231 -732.56921 337.14639 0.00795 0.00000 0.00000 0.00000 - C 6.50325 1.08773 -0.70235 0.03604 -0.03140 0.01727 -696.59789 258.26652 -10.16032 0.00046 0.00000 0.00000 0.00000 - C -0.57197 1.07558 -0.73423 0.00083 0.01416 -0.00074 -4.60461 -49.10775 -47.77695 -0.02042 0.00000 0.00000 0.00000 - C 2.70003 0.19480 10.69564 -0.00854 -0.01251 -0.00151 77.73830 -6.55732 -300.03470 -0.01133 0.00000 0.00000 0.00000 - C 5.50637 0.17221 10.46406 0.01133 -0.00618 -0.01189 853.14213 -246.10695 642.36239 -0.01066 0.00000 0.00000 0.00000 - C 3.41273 1.41577 10.55376 -0.03386 0.00330 0.01653 -477.77765 486.09919 17.17905 0.00950 0.00000 0.00000 0.00000 - C 4.78288 1.39937 10.41806 0.04990 -0.00274 0.00221 -434.47445 180.80550 -447.81079 0.01776 0.00000 0.00000 0.00000 - C 5.85998 2.30348 -0.56630 -0.04807 -0.01167 0.00484 -309.43509 99.67795 492.18612 0.01958 0.00000 0.00000 0.00000 - C 0.17943 2.33668 -0.70430 -0.07121 -0.02936 0.01070 -52.55726 96.00777 -408.96943 -0.00170 0.00000 0.00000 0.00000 - C 6.53653 3.50684 -0.57982 0.00397 0.05140 0.00006 233.79571 -883.76312 473.20137 -0.00847 0.00000 0.00000 0.00000 - C -0.56519 3.57594 -0.64131 -0.01117 -0.05718 -0.01036 95.02222 405.10465 1698.36536 0.01434 0.00000 0.00000 0.00000 - C 2.71116 2.64858 10.69486 0.00317 -0.00295 -0.01489 653.99080 -1080.59459 669.74481 -0.00500 0.00000 0.00000 0.00000 - C 5.52730 2.61568 10.33041 -0.01682 0.01449 0.01678 803.87743 612.68864 -701.75404 -0.01624 0.00000 0.00000 0.00000 - C 3.42138 3.88545 10.69771 -0.03602 -0.01125 -0.01225 954.97190 -273.07863 93.09254 0.01216 0.00000 0.00000 0.00000 - C 4.77935 3.84027 10.48128 0.05973 0.01524 -0.00191 -296.79768 401.57272 415.47491 0.00842 0.00000 0.00000 0.00000 - C 1.58202 -0.18441 -0.53475 -0.01478 0.02508 -0.00551 -160.10482 -734.44705 644.52197 -0.01045 0.00000 0.00000 0.00000 - C 4.41424 -0.20348 -0.44155 -0.02728 -0.01888 0.01266 -538.11441 200.55250 -664.38716 0.00756 0.00000 0.00000 0.00000 - C 2.26849 1.07964 -0.48495 -0.00618 -0.04309 0.00124 -698.52453 105.60011 104.14898 0.00257 0.00000 0.00000 0.00000 - C 3.69187 1.00266 -0.43069 0.00629 0.03457 0.00009 -251.53602 -86.49036 -531.94955 -0.00261 0.00000 0.00000 0.00000 - C 6.95110 0.19616 10.44213 0.01070 0.00344 0.01635 309.07619 -441.45197 -352.31444 -0.02068 0.00000 0.00000 0.00000 - C 1.26073 0.14908 10.71384 0.01647 -0.01378 -0.01539 479.92979 928.04770 157.19331 -0.01126 0.00000 0.00000 0.00000 - C 7.71704 1.44592 10.53131 -0.05738 -0.02606 -0.02910 448.59838 -797.14466 762.84388 -0.00507 0.00000 0.00000 0.00000 - C 0.59106 1.37506 10.56067 0.00330 0.01622 0.01723 -613.50142 -59.98539 42.63762 0.01363 0.00000 0.00000 0.00000 - C 1.51673 2.26067 -0.51699 0.07858 0.05430 -0.00219 -318.61394 -872.80970 -108.81001 0.00928 0.00000 0.00000 0.00000 - C 4.42199 2.24239 -0.40876 -0.00183 -0.00185 -0.00370 259.78742 586.86139 0.06182 -0.01024 0.00000 0.00000 0.00000 - C 2.31171 3.54233 -0.43809 -0.05194 -0.05159 0.00069 -1058.35896 1055.81973 -1161.90210 -0.00215 0.00000 0.00000 0.00000 - C 3.69089 3.44356 -0.32751 0.03238 0.04098 -0.01801 518.49215 156.78419 -938.35297 0.00245 0.00000 0.00000 0.00000 - C 6.95109 2.66867 10.36739 0.00774 -0.03381 0.01840 28.73160 -124.90105 512.24025 0.00390 0.00000 0.00000 0.00000 - C 1.30715 2.61202 10.62062 -0.01214 -0.00585 0.00612 266.60114 1.41232 -608.03334 0.00488 0.00000 0.00000 0.00000 - C 7.66215 3.86000 10.51807 -0.00590 0.02188 -0.01371 -20.90560 34.97840 1371.00031 0.01375 0.00000 0.00000 0.00000 - C 0.56012 3.80207 10.62144 0.00809 0.04052 0.00669 -12.30278 573.82914 -1605.26792 -0.00376 0.00000 0.00000 0.00000 -32 -time= 830.000 (fs) Energy= -186.53051 (Hartree) Temperature= 444.652 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80131 -0.15140 -0.52042 0.02689 -0.02126 -0.01558 155.36802 131.83844 -619.24111 -0.01032 0.00000 0.00000 0.00000 - C 0.11978 -0.17525 -0.68158 0.03922 0.05060 0.01172 113.27273 -557.40833 382.93629 0.00723 0.00000 0.00000 0.00000 - C 6.49777 1.08901 -0.70174 0.04112 -0.03339 0.01681 -547.56633 128.44518 61.23964 0.00089 0.00000 0.00000 0.00000 - C -0.57199 1.07567 -0.73474 -0.00168 0.01213 -0.00039 -1.18053 9.42382 -50.83416 -0.02302 0.00000 0.00000 0.00000 - C 2.70045 0.19421 10.69257 -0.00584 -0.01348 -0.00061 42.42393 -58.28956 -306.27940 -0.01322 0.00000 0.00000 0.00000 - C 5.51537 0.16950 10.46999 0.00085 0.00185 -0.01383 900.00737 -271.69123 593.19671 -0.01121 0.00000 0.00000 0.00000 - C 3.40655 1.42076 10.55462 -0.02098 -0.00914 0.01525 -617.76462 499.73816 85.51511 0.01598 0.00000 0.00000 0.00000 - C 4.78059 1.40106 10.41368 0.05596 -0.00233 0.00309 -228.13439 169.46018 -438.68932 0.01043 0.00000 0.00000 0.00000 - C 5.85490 2.30400 -0.56118 -0.04287 -0.01264 0.00354 -508.16243 51.42107 512.20966 0.02252 0.00000 0.00000 0.00000 - C 0.17596 2.33643 -0.70795 -0.06632 -0.03128 0.01411 -346.95100 -25.37720 -364.73795 -0.00163 0.00000 0.00000 0.00000 - C 6.53904 3.50013 -0.57508 0.00056 0.06004 0.00057 250.21655 -671.26952 473.43203 -0.00962 0.00000 0.00000 0.00000 - C -0.56471 3.57762 -0.62476 -0.01275 -0.06384 -0.01434 48.82897 168.65736 1655.53981 0.01679 0.00000 0.00000 0.00000 - C 2.71783 2.63765 10.70094 -0.00589 0.01283 -0.01648 667.09842 -1092.78642 608.18423 -0.00325 0.00000 0.00000 0.00000 - C 5.53464 2.62241 10.32409 -0.02618 0.00697 0.01948 734.36195 672.57766 -632.37841 -0.01580 0.00000 0.00000 0.00000 - C 3.42944 3.88226 10.69813 -0.04694 -0.00955 -0.01090 806.05496 -319.60765 42.43133 0.00863 0.00000 0.00000 0.00000 - C 4.77885 3.84491 10.48536 0.06971 0.01192 -0.00409 -49.82743 464.55237 407.55444 0.01285 0.00000 0.00000 0.00000 - C 1.57980 -0.19072 -0.52853 -0.02041 0.03577 -0.00865 -221.18887 -630.76261 621.74976 -0.00503 0.00000 0.00000 0.00000 - C 4.40773 -0.20225 -0.44767 -0.01734 -0.01798 0.01161 -650.88481 122.47104 -612.04406 0.01073 0.00000 0.00000 0.00000 - C 2.26124 1.07892 -0.48386 0.00292 -0.04608 0.00116 -724.05103 -72.57498 109.29063 0.00098 0.00000 0.00000 0.00000 - C 3.68961 1.00322 -0.43601 0.00328 0.03800 0.00099 -225.53817 56.44620 -531.58615 -0.00569 0.00000 0.00000 0.00000 - C 6.95463 0.19189 10.43928 0.00977 0.00483 0.02000 353.30556 -427.26244 -284.73881 -0.01742 0.00000 0.00000 0.00000 - C 1.26621 0.15779 10.71477 0.01160 -0.02141 -0.01777 548.04596 871.06361 93.55056 -0.00978 0.00000 0.00000 0.00000 - C 7.71915 1.43687 10.53773 -0.06361 -0.01875 -0.03142 211.38086 -904.92192 642.54144 -0.00579 0.00000 0.00000 0.00000 - C 0.58506 1.37513 10.56181 0.01372 0.01961 0.01762 -599.86435 7.06492 113.86844 0.01739 0.00000 0.00000 0.00000 - C 1.51679 2.25419 -0.51817 0.06989 0.06293 -0.00420 6.27043 -648.33485 -117.86507 0.00970 0.00000 0.00000 0.00000 - C 4.42452 2.24818 -0.40891 -0.00767 -0.00722 -0.00482 252.21515 579.19498 -15.22662 -0.00928 0.00000 0.00000 0.00000 - C 2.29898 3.55075 -0.44968 -0.02867 -0.06817 0.00527 -1273.11271 842.50444 -1159.05195 -0.00461 0.00000 0.00000 0.00000 - C 3.69741 3.44682 -0.33764 0.01406 0.04257 -0.01746 652.36431 326.19212 -1012.82503 0.00037 0.00000 0.00000 0.00000 - C 6.95170 2.66602 10.37327 0.01265 -0.03277 0.01893 60.73523 -264.72080 588.29732 0.00244 0.00000 0.00000 0.00000 - C 1.30932 2.61179 10.61479 -0.01507 -0.00221 0.00680 216.40910 -22.79924 -582.73054 -0.00026 0.00000 0.00000 0.00000 - C 7.66170 3.86125 10.53121 -0.00383 0.01673 -0.01894 -45.28155 125.42097 1314.30649 0.01490 0.00000 0.00000 0.00000 - C 0.56033 3.80949 10.60567 0.01389 0.03494 0.01240 21.14872 741.33425 -1577.61533 -0.00590 0.00000 0.00000 0.00000 -32 -time= 831.000 (fs) Energy= -186.52901 (Hartree) Temperature= 430.475 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80398 -0.15097 -0.52726 0.02013 -0.02373 -0.01302 266.53944 43.92698 -683.65495 -0.01181 0.00000 0.00000 0.00000 - C 0.12253 -0.17873 -0.67727 0.03325 0.05402 0.01217 275.42763 -348.21691 431.42851 0.00549 0.00000 0.00000 0.00000 - C 6.49399 1.08891 -0.70043 0.04345 -0.03299 0.01635 -377.56354 -9.62102 130.76894 0.00122 0.00000 0.00000 0.00000 - C -0.57207 1.07627 -0.73526 -0.00369 0.00918 0.00020 -8.13613 59.53197 -52.44311 -0.02379 0.00000 0.00000 0.00000 - C 2.70063 0.19307 10.68949 -0.00295 -0.01397 0.00019 18.27307 -114.06771 -308.79306 -0.01425 0.00000 0.00000 0.00000 - C 5.52441 0.16686 10.47535 -0.00822 0.00961 -0.01554 903.51243 -264.08229 536.04829 -0.01109 0.00000 0.00000 0.00000 - C 3.39950 1.42538 10.55610 -0.00494 -0.02265 0.01330 -704.51234 461.90627 148.58333 0.02139 0.00000 0.00000 0.00000 - C 4.78063 1.40266 10.40942 0.05745 -0.00175 0.00440 3.21441 159.78209 -425.89077 0.00276 0.00000 0.00000 0.00000 - C 5.84804 2.30399 -0.55591 -0.03421 -0.01295 0.00203 -685.41323 -0.86550 526.87738 0.02397 0.00000 0.00000 0.00000 - C 0.16975 2.33488 -0.71101 -0.05589 -0.03198 0.01781 -621.15585 -154.71436 -306.37830 -0.00167 0.00000 0.00000 0.00000 - C 6.54156 3.49590 -0.57032 -0.00391 0.06391 0.00090 252.53878 -423.04605 475.82497 -0.01003 0.00000 0.00000 0.00000 - C -0.56475 3.57667 -0.60879 -0.01241 -0.06501 -0.01803 -3.90317 -95.31406 1596.26662 0.01832 0.00000 0.00000 0.00000 - C 2.72426 2.62725 10.70634 -0.01589 0.02863 -0.01766 642.72548 -1039.77162 540.06836 -0.00049 0.00000 0.00000 0.00000 - C 5.54090 2.62942 10.31857 -0.03273 -0.00046 0.02189 626.10017 701.35004 -551.81630 -0.01469 0.00000 0.00000 0.00000 - C 3.43556 3.87866 10.69811 -0.05298 -0.00744 -0.01006 611.99472 -359.12935 -2.61473 0.00432 0.00000 0.00000 0.00000 - C 4.78124 3.85005 10.48926 0.07395 0.00840 -0.00561 238.40675 513.82828 390.64330 0.01643 0.00000 0.00000 0.00000 - C 1.57675 -0.19554 -0.52267 -0.02542 0.04447 -0.01131 -305.58968 -482.90764 585.98747 0.00095 0.00000 0.00000 0.00000 - C 4.40051 -0.20177 -0.45331 -0.00613 -0.01473 0.01015 -722.58352 48.12063 -564.02456 0.01336 0.00000 0.00000 0.00000 - C 2.25412 1.07629 -0.48272 0.01209 -0.04558 0.00102 -711.98053 -263.11780 114.10783 -0.00018 0.00000 0.00000 0.00000 - C 3.68749 1.00536 -0.44128 0.00027 0.03865 0.00196 -211.97285 213.52362 -527.48649 -0.00875 0.00000 0.00000 0.00000 - C 6.95857 0.18782 10.43726 0.00775 0.00554 0.02289 393.68509 -407.31575 -202.04322 -0.01320 0.00000 0.00000 0.00000 - C 1.27217 0.16561 10.71497 0.00596 -0.02698 -0.01988 596.00918 782.50811 20.10558 -0.00751 0.00000 0.00000 0.00000 - C 7.71864 1.42705 10.54286 -0.06567 -0.01092 -0.03279 -51.60062 -982.45403 512.64700 -0.00610 0.00000 0.00000 0.00000 - C 0.57963 1.37601 10.56368 0.02208 0.02165 0.01766 -543.13795 88.09829 186.74123 0.01984 0.00000 0.00000 0.00000 - C 1.51975 2.25031 -0.51952 0.05605 0.06810 -0.00669 295.22197 -388.18832 -135.20889 0.00889 0.00000 0.00000 0.00000 - C 4.42672 2.25368 -0.40926 -0.01372 -0.01131 -0.00587 220.48825 549.31890 -35.15348 -0.00766 0.00000 0.00000 0.00000 - C 2.28507 3.55636 -0.46106 -0.00532 -0.08152 0.00928 -1391.63474 560.61987 -1137.25724 -0.00679 0.00000 0.00000 0.00000 - C 3.70452 3.45184 -0.34849 -0.00429 0.04162 -0.01664 710.47290 502.16306 -1084.99166 -0.00152 0.00000 0.00000 0.00000 - C 6.95283 2.66202 10.37994 0.01617 -0.02987 0.01906 113.03791 -400.23060 666.56757 0.00087 0.00000 0.00000 0.00000 - C 1.31086 2.61147 10.60925 -0.01766 0.00192 0.00755 154.10456 -31.98214 -554.58798 -0.00512 0.00000 0.00000 0.00000 - C 7.66109 3.86320 10.54357 -0.00079 0.01032 -0.02365 -61.12895 194.56786 1235.99854 0.01499 0.00000 0.00000 0.00000 - C 0.56112 3.81834 10.59040 0.01827 0.02798 0.01770 78.56036 885.77919 -1526.32020 -0.00816 0.00000 0.00000 0.00000 -32 -time= 832.000 (fs) Energy= -186.52914 (Hartree) Temperature= 425.751 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80748 -0.15151 -0.53463 0.01278 -0.02491 -0.01018 349.75651 -54.21495 -737.45499 -0.01256 0.00000 0.00000 0.00000 - C 0.12666 -0.17998 -0.67245 0.02438 0.05248 0.01252 412.89275 -124.89659 481.77497 0.00305 0.00000 0.00000 0.00000 - C 6.49201 1.08745 -0.69844 0.04308 -0.03036 0.01589 -197.93935 -146.02091 198.40475 0.00136 0.00000 0.00000 0.00000 - C -0.57230 1.07724 -0.73578 -0.00524 0.00538 0.00105 -23.39815 97.46876 -51.57066 -0.02286 0.00000 0.00000 0.00000 - C 2.70069 0.19135 10.68641 0.00006 -0.01398 0.00090 6.09007 -171.85768 -307.96644 -0.01425 0.00000 0.00000 0.00000 - C 5.53310 0.16461 10.48007 -0.01536 0.01674 -0.01697 869.52152 -224.36068 471.84094 -0.01032 0.00000 0.00000 0.00000 - C 3.39225 1.42907 10.55814 0.01264 -0.03585 0.01082 -724.94664 368.24766 203.58947 0.02537 0.00000 0.00000 0.00000 - C 4.78303 1.40418 10.40534 0.05480 -0.00105 0.00605 240.71986 152.53517 -407.68980 -0.00469 0.00000 0.00000 0.00000 - C 5.83978 2.30344 -0.55056 -0.02259 -0.01261 0.00032 -826.85608 -54.44809 535.31233 0.02396 0.00000 0.00000 0.00000 - C 0.16123 2.33201 -0.71334 -0.04152 -0.03112 0.02148 -852.25629 -286.95487 -232.70194 -0.00157 0.00000 0.00000 0.00000 - C 6.54393 3.49431 -0.56553 -0.00925 0.06306 0.00100 236.38147 -158.81841 479.57129 -0.00972 0.00000 0.00000 0.00000 - C -0.56530 3.57303 -0.59358 -0.01021 -0.06067 -0.02148 -55.23858 -364.14034 1521.74734 0.01871 0.00000 0.00000 0.00000 - C 2.73003 2.61804 10.71101 -0.02587 0.04327 -0.01854 577.01923 -921.43066 467.08589 0.00299 0.00000 0.00000 0.00000 - C 5.54581 2.63641 10.31396 -0.03597 -0.00746 0.02400 490.75052 699.41342 -461.27407 -0.01302 0.00000 0.00000 0.00000 - C 3.43949 3.87476 10.69766 -0.05344 -0.00507 -0.00984 392.92905 -389.92928 -44.17971 -0.00056 0.00000 0.00000 0.00000 - C 4.78668 3.85553 10.49294 0.07162 0.00466 -0.00630 544.15153 548.54176 367.49322 0.01891 0.00000 0.00000 0.00000 - C 1.57264 -0.19854 -0.51728 -0.02845 0.04969 -0.01333 -410.70516 -299.06499 539.26158 0.00694 0.00000 0.00000 0.00000 - C 4.39303 -0.20190 -0.45854 0.00537 -0.00908 0.00833 -747.93034 -12.80818 -522.03146 0.01535 0.00000 0.00000 0.00000 - C 2.24750 1.07177 -0.48153 0.02038 -0.04127 0.00079 -662.01838 -451.60220 118.36808 -0.00088 0.00000 0.00000 0.00000 - C 3.68538 1.00909 -0.44648 -0.00235 0.03648 0.00292 -210.88047 373.29520 -519.35538 -0.01161 0.00000 0.00000 0.00000 - C 6.96283 0.18397 10.43619 0.00453 0.00555 0.02495 425.71628 -384.44684 -107.38239 -0.00814 0.00000 0.00000 0.00000 - C 1.27838 0.17232 10.71435 -0.00031 -0.03026 -0.02166 620.64267 670.94458 -62.07949 -0.00457 0.00000 0.00000 0.00000 - C 7.71540 1.41677 10.54663 -0.06287 -0.00273 -0.03319 -323.12210 -1027.60390 377.09422 -0.00598 0.00000 0.00000 0.00000 - C 0.57511 1.37779 10.56628 0.02763 0.02222 0.01736 -451.84893 177.59221 259.79052 0.02071 0.00000 0.00000 0.00000 - C 1.52502 2.24924 -0.52115 0.03929 0.06902 -0.00929 526.97303 -106.62840 -162.85471 0.00711 0.00000 0.00000 0.00000 - C 4.42836 2.25870 -0.40986 -0.01989 -0.01389 -0.00681 163.73841 502.52686 -59.38958 -0.00560 0.00000 0.00000 0.00000 - C 2.27093 3.55859 -0.47205 0.01576 -0.08968 0.01246 -1413.61582 223.54727 -1098.86687 -0.00877 0.00000 0.00000 0.00000 - C 3.71145 3.45859 -0.36002 -0.02126 0.03767 -0.01539 692.73275 674.22200 -1153.75616 -0.00290 0.00000 0.00000 0.00000 - C 6.95463 2.65678 10.38739 0.01787 -0.02542 0.01867 179.90748 -523.73274 745.39520 -0.00078 0.00000 0.00000 0.00000 - C 1.31167 2.61123 10.60401 -0.01967 0.00629 0.00831 81.10361 -24.04357 -523.33416 -0.00934 0.00000 0.00000 0.00000 - C 7.66044 3.86557 10.55495 0.00322 0.00312 -0.02772 -64.38303 237.22881 1138.25121 0.01403 0.00000 0.00000 0.00000 - C 0.56266 3.82836 10.57587 0.02091 0.02002 0.02257 154.11258 1001.43958 -1453.09321 -0.01037 0.00000 0.00000 0.00000 -32 -time= 833.000 (fs) Energy= -186.53088 (Hartree) Temperature= 432.134 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.81150 -0.15308 -0.54243 0.00542 -0.02471 -0.00709 402.56755 -157.23043 -779.51465 -0.01257 0.00000 0.00000 0.00000 - C 0.13180 -0.17906 -0.66711 0.01311 0.04661 0.01275 513.68833 92.03553 533.59718 0.00030 0.00000 0.00000 0.00000 - C 6.49182 1.08474 -0.69580 0.04019 -0.02585 0.01540 -19.82788 -271.57365 264.13145 0.00125 0.00000 0.00000 0.00000 - C -0.57275 1.07844 -0.73625 -0.00640 0.00077 0.00214 -45.08293 119.66076 -47.18417 -0.02052 0.00000 0.00000 0.00000 - C 2.70076 0.18906 10.68336 0.00315 -0.01361 0.00153 6.31329 -229.68311 -304.18384 -0.01315 0.00000 0.00000 0.00000 - C 5.54116 0.16306 10.48408 -0.02024 0.02289 -0.01811 805.99870 -155.16857 401.70795 -0.00896 0.00000 0.00000 0.00000 - C 3.38553 1.43127 10.56062 0.02984 -0.04708 0.00821 -672.68188 219.99623 248.37826 0.02761 0.00000 0.00000 0.00000 - C 4.78771 1.40567 10.40151 0.04875 -0.00034 0.00793 467.29658 148.17708 -382.65427 -0.01141 0.00000 0.00000 0.00000 - C 5.83057 2.30238 -0.54519 -0.00889 -0.01173 -0.00147 -920.26146 -106.59977 536.67832 0.02263 0.00000 0.00000 0.00000 - C 0.15099 2.32785 -0.71478 -0.02492 -0.02854 0.02480 -1023.91315 -415.67701 -143.85622 -0.00117 0.00000 0.00000 0.00000 - C 6.54591 3.49533 -0.56069 -0.01495 0.05785 0.00092 198.12777 101.88435 483.75986 -0.00875 0.00000 0.00000 0.00000 - C -0.56627 3.56688 -0.57925 -0.00666 -0.05154 -0.02467 -97.46579 -615.00582 1432.96009 0.01786 0.00000 0.00000 0.00000 - C 2.73473 2.61061 10.71492 -0.03466 0.05511 -0.01924 470.04219 -742.56019 390.47825 0.00674 0.00000 0.00000 0.00000 - C 5.54923 2.64310 10.31034 -0.03566 -0.01383 0.02582 342.02671 668.53075 -361.99036 -0.01096 0.00000 0.00000 0.00000 - C 3.44121 3.87066 10.69682 -0.04856 -0.00232 -0.01017 171.96171 -410.91674 -84.82365 -0.00565 0.00000 0.00000 0.00000 - C 4.79508 3.86121 10.49635 0.06288 0.00076 -0.00630 840.27697 567.75323 341.47654 0.02015 0.00000 0.00000 0.00000 - C 1.56736 -0.19947 -0.51244 -0.02842 0.05007 -0.01468 -528.32424 -93.64195 484.20678 0.01244 0.00000 0.00000 0.00000 - C 4.38577 -0.20241 -0.46341 0.01638 -0.00130 0.00627 -725.73475 -50.39139 -487.56137 0.01666 0.00000 0.00000 0.00000 - C 2.24173 1.06555 -0.48032 0.02714 -0.03311 0.00028 -577.77136 -622.26406 121.67352 -0.00120 0.00000 0.00000 0.00000 - C 3.68318 1.01433 -0.45155 -0.00433 0.03167 0.00387 -220.62252 524.07521 -507.24064 -0.01413 0.00000 0.00000 0.00000 - C 6.96727 0.18036 10.43615 0.00018 0.00479 0.02614 444.45168 -361.54113 -4.18489 -0.00242 0.00000 0.00000 0.00000 - C 1.28457 0.17778 10.71284 -0.00674 -0.03126 -0.02298 619.33471 545.81719 -151.58175 -0.00116 0.00000 0.00000 0.00000 - C 7.70957 1.40638 10.54903 -0.05503 0.00575 -0.03262 -583.05118 -1038.92863 239.89943 -0.00539 0.00000 0.00000 0.00000 - C 0.57173 1.38048 10.56959 0.02996 0.02127 0.01661 -337.63973 269.43267 331.60126 0.01991 0.00000 0.00000 0.00000 - C 1.53191 2.25103 -0.52316 0.02168 0.06501 -0.01167 689.40535 178.70795 -201.22004 0.00478 0.00000 0.00000 0.00000 - C 4.42917 2.26315 -0.41073 -0.02598 -0.01481 -0.00767 81.51118 445.06888 -87.51501 -0.00331 0.00000 0.00000 0.00000 - C 2.25745 3.55712 -0.48252 0.03295 -0.09084 0.01485 -1348.45636 -147.26701 -1047.30247 -0.01062 0.00000 0.00000 0.00000 - C 3.71749 3.46689 -0.37220 -0.03603 0.03055 -0.01383 604.81551 829.92785 -1217.36317 -0.00367 0.00000 0.00000 0.00000 - C 6.95716 2.65049 10.39562 0.01740 -0.01976 0.01769 253.77833 -628.85802 822.62451 -0.00244 0.00000 0.00000 0.00000 - C 1.31167 2.61125 10.59912 -0.02091 0.01060 0.00914 -0.23560 1.94314 -488.94125 -0.01263 0.00000 0.00000 0.00000 - C 7.65993 3.86807 10.56519 0.00797 -0.00440 -0.03108 -51.06572 250.10176 1023.68600 0.01207 0.00000 0.00000 0.00000 - C 0.56506 3.83920 10.56228 0.02153 0.01150 0.02693 240.53796 1084.19489 -1359.74165 -0.01230 0.00000 0.00000 0.00000 -32 -time= 834.000 (fs) Energy= -186.53366 (Hartree) Temperature= 447.678 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.81575 -0.15567 -0.55052 -0.00159 -0.02295 -0.00388 424.97282 -259.41236 -808.80589 -0.01189 0.00000 0.00000 0.00000 - C 0.13747 -0.17621 -0.66125 0.00026 0.03750 0.01279 567.86142 284.74378 586.33396 -0.00229 0.00000 0.00000 0.00000 - C 6.49328 1.08095 -0.69252 0.03519 -0.02002 0.01490 146.31188 -378.47448 327.84903 0.00086 0.00000 0.00000 0.00000 - C -0.57347 1.07967 -0.73663 -0.00727 -0.00443 0.00341 -71.57829 122.82578 -38.31052 -0.01715 0.00000 0.00000 0.00000 - C 2.70095 0.18620 10.68039 0.00618 -0.01288 0.00196 19.32706 -285.96669 -297.81699 -0.01098 0.00000 0.00000 0.00000 - C 5.54838 0.16246 10.48735 -0.02279 0.02778 -0.01896 722.28843 -60.54467 326.86293 -0.00710 0.00000 0.00000 0.00000 - C 3.38003 1.43152 10.56345 0.04470 -0.05441 0.00569 -549.32640 25.32615 282.37302 0.02792 0.00000 0.00000 0.00000 - C 4.79440 1.40713 10.39801 0.04019 0.00022 0.00998 668.85775 146.73345 -349.82291 -0.01700 0.00000 0.00000 0.00000 - C 5.82100 2.30083 -0.53989 0.00567 -0.01044 -0.00321 -957.05136 -155.11352 530.65999 0.02016 0.00000 0.00000 0.00000 - C 0.13972 2.32251 -0.71519 -0.00783 -0.02408 0.02747 -1126.96879 -533.70297 -41.29925 -0.00045 0.00000 0.00000 0.00000 - C 6.54727 3.49874 -0.55582 -0.02033 0.04887 0.00064 136.31985 341.03875 487.58695 -0.00719 0.00000 0.00000 0.00000 - C -0.56752 3.55860 -0.56594 -0.00257 -0.03889 -0.02752 -125.02282 -828.10452 1331.00277 0.01580 0.00000 0.00000 0.00000 - C 2.73800 2.60547 10.71803 -0.04111 0.06244 -0.02001 326.74027 -514.72613 310.98592 0.01021 0.00000 0.00000 0.00000 - C 5.55118 2.64921 10.30779 -0.03199 -0.01929 0.02736 194.57035 611.34716 -255.20041 -0.00869 0.00000 0.00000 0.00000 - C 3.44093 3.86645 10.69555 -0.03941 0.00068 -0.01090 -28.82490 -420.54977 -126.84754 -0.01049 0.00000 0.00000 0.00000 - C 4.80608 3.86692 10.49951 0.04880 -0.00330 -0.00571 1100.22764 570.86826 315.46864 0.02015 0.00000 0.00000 0.00000 - C 1.56090 -0.19834 -0.50820 -0.02467 0.04505 -0.01547 -645.83989 113.33357 423.54614 0.01701 0.00000 0.00000 0.00000 - C 4.37919 -0.20296 -0.46803 0.02614 0.00801 0.00406 -658.04402 -55.80988 -461.58239 0.01719 0.00000 0.00000 0.00000 - C 2.23707 1.05796 -0.47909 0.03197 -0.02146 -0.00041 -465.59323 -759.18126 122.87209 -0.00129 0.00000 0.00000 0.00000 - C 3.68079 1.02088 -0.45646 -0.00548 0.02463 0.00473 -238.53685 654.97946 -491.18409 -0.01607 0.00000 0.00000 0.00000 - C 6.97172 0.17694 10.43719 -0.00511 0.00322 0.02645 445.18669 -341.75779 103.94699 0.00364 0.00000 0.00000 0.00000 - C 1.29048 0.18195 10.71037 -0.01290 -0.03007 -0.02378 591.43408 416.56162 -246.56759 0.00247 0.00000 0.00000 0.00000 - C 7.70147 1.39623 10.55008 -0.04263 0.01431 -0.03103 -810.60280 -1015.18459 105.06884 -0.00434 0.00000 0.00000 0.00000 - C 0.56959 1.38406 10.57360 0.02906 0.01887 0.01545 -213.79270 357.34575 400.30644 0.01751 0.00000 0.00000 0.00000 - C 1.53970 2.25550 -0.52566 0.00472 0.05563 -0.01356 779.01844 447.46484 -249.44521 0.00240 0.00000 0.00000 0.00000 - C 4.42892 2.26699 -0.41193 -0.03155 -0.01406 -0.00849 -25.90868 383.82111 -119.17787 -0.00094 0.00000 0.00000 0.00000 - C 2.24532 3.55189 -0.49238 0.04560 -0.08392 0.01654 -1212.24674 -522.88475 -985.88106 -0.01229 0.00000 0.00000 0.00000 - C 3.72205 3.47645 -0.38494 -0.04806 0.02061 -0.01191 455.82834 956.23100 -1274.50375 -0.00384 0.00000 0.00000 0.00000 - C 6.96042 2.64339 10.40458 0.01475 -0.01320 0.01601 325.68597 -710.57615 895.79401 -0.00402 0.00000 0.00000 0.00000 - C 1.31080 2.61171 10.59461 -0.02123 0.01465 0.00993 -86.69184 45.74744 -451.10535 -0.01477 0.00000 0.00000 0.00000 - C 7.65975 3.87039 10.57414 0.01313 -0.01164 -0.03368 -18.13514 231.88518 895.24140 0.00924 0.00000 0.00000 0.00000 - C 0.56836 3.85052 10.54979 0.02017 0.00271 0.03069 329.53348 1131.73624 -1248.34832 -0.01375 0.00000 0.00000 0.00000 -32 -time= 835.000 (fs) Energy= -186.53649 (Hartree) Temperature= 467.055 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.81994 -0.15922 -0.55876 -0.00804 -0.01950 -0.00067 418.40100 -354.32803 -824.80618 -0.01063 0.00000 0.00000 0.00000 - C 0.14316 -0.17181 -0.65486 -0.01314 0.02646 0.01258 568.91864 439.76471 639.27336 -0.00437 0.00000 0.00000 0.00000 - C 6.49620 1.07634 -0.68863 0.02843 -0.01344 0.01430 291.79016 -461.24544 389.50928 0.00021 0.00000 0.00000 0.00000 - C -0.57448 1.08071 -0.73687 -0.00787 -0.00998 0.00486 -101.63864 104.48239 -24.13998 -0.01311 0.00000 0.00000 0.00000 - C 2.70140 0.18281 10.67749 0.00894 -0.01182 0.00229 44.88240 -339.24218 -289.65504 -0.00789 0.00000 0.00000 0.00000 - C 5.55466 0.16300 10.48984 -0.02315 0.03109 -0.01942 628.05521 54.28641 248.53798 -0.00484 0.00000 0.00000 0.00000 - C 3.37639 1.42952 10.56651 0.05571 -0.05634 0.00363 -364.53015 -199.66511 305.97121 0.02626 0.00000 0.00000 0.00000 - C 4.80275 1.40861 10.39493 0.02988 0.00058 0.01208 835.00758 147.62972 -308.49050 -0.02117 0.00000 0.00000 0.00000 - C 5.81167 2.29885 -0.53471 0.01966 -0.00886 -0.00479 -933.59822 -198.28496 517.45974 0.01672 0.00000 0.00000 0.00000 - C 0.12813 2.31618 -0.71447 0.00861 -0.01788 0.02932 -1159.34167 -633.27444 72.32638 0.00048 0.00000 0.00000 0.00000 - C 6.54779 3.50417 -0.55091 -0.02454 0.03688 0.00019 52.26932 543.07537 490.28659 -0.00513 0.00000 0.00000 0.00000 - C -0.56888 3.54871 -0.55376 0.00118 -0.02428 -0.02990 -135.66952 -988.91754 1217.26450 0.01272 0.00000 0.00000 0.00000 - C 2.73957 2.60290 10.72031 -0.04433 0.06383 -0.02100 156.76390 -256.57371 228.30543 0.01285 0.00000 0.00000 0.00000 - C 5.55180 2.65453 10.30636 -0.02542 -0.02366 0.02865 62.28769 531.57859 -142.01637 -0.00639 0.00000 0.00000 0.00000 - C 3.43901 3.86227 10.69383 -0.02749 0.00387 -0.01177 -191.77191 -417.76385 -171.86065 -0.01456 0.00000 0.00000 0.00000 - C 4.81910 3.87249 10.50243 0.03108 -0.00738 -0.00480 1301.98381 557.20913 291.92584 0.01900 0.00000 0.00000 0.00000 - C 1.55342 -0.19534 -0.50461 -0.01740 0.03518 -0.01582 -747.82648 299.56723 359.63622 0.02030 0.00000 0.00000 0.00000 - C 4.37369 -0.20319 -0.47247 0.03409 0.01787 0.00184 -549.95205 -22.71451 -444.75273 0.01682 0.00000 0.00000 0.00000 - C 2.23374 1.04948 -0.47787 0.03477 -0.00724 -0.00141 -333.41669 -847.92279 121.23738 -0.00135 0.00000 0.00000 0.00000 - C 3.67818 1.02845 -0.46118 -0.00590 0.01596 0.00549 -261.18580 756.78816 -471.55814 -0.01724 0.00000 0.00000 0.00000 - C 6.97597 0.17366 10.43932 -0.01095 0.00087 0.02598 424.04233 -328.47715 213.38200 0.00971 0.00000 0.00000 0.00000 - C 1.29587 0.18487 10.70692 -0.01827 -0.02684 -0.02400 538.10258 292.21774 -344.81733 0.00607 0.00000 0.00000 0.00000 - C 7.69160 1.38667 10.54985 -0.02662 0.02269 -0.02855 -986.84113 -956.03727 -23.16441 -0.00286 0.00000 0.00000 0.00000 - C 0.56866 1.38841 10.57824 0.02544 0.01514 0.01386 -93.63154 435.36169 464.23504 0.01371 0.00000 0.00000 0.00000 - C 1.54768 2.26228 -0.52871 -0.01067 0.04101 -0.01465 798.54423 677.47166 -305.44459 0.00038 0.00000 0.00000 0.00000 - C 4.42735 2.27025 -0.41347 -0.03597 -0.01175 -0.00929 -156.34223 325.67465 -154.23821 0.00138 0.00000 0.00000 0.00000 - C 2.23509 3.54319 -0.50155 0.05394 -0.06891 0.01769 -1023.72395 -869.87628 -917.44581 -0.01361 0.00000 0.00000 0.00000 - C 3.72462 3.48686 -0.39818 -0.05700 0.00857 -0.00972 257.11711 1041.41955 -1323.69081 -0.00358 0.00000 0.00000 0.00000 - C 6.96429 2.63574 10.41420 0.01022 -0.00599 0.01369 386.68521 -765.16762 962.06567 -0.00546 0.00000 0.00000 0.00000 - C 1.30906 2.61277 10.59051 -0.02048 0.01827 0.01069 -174.48385 106.31106 -409.98736 -0.01562 0.00000 0.00000 0.00000 - C 7.66011 3.87223 10.58170 0.01823 -0.01821 -0.03552 36.16762 183.73333 756.03212 0.00569 0.00000 0.00000 0.00000 - C 0.57249 3.86195 10.53858 0.01696 -0.00606 0.03368 412.93504 1142.91951 -1121.38065 -0.01450 0.00000 0.00000 0.00000 -32 -time= 836.000 (fs) Energy= -186.53825 (Hartree) Temperature= 483.035 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.82379 -0.16357 -0.56704 -0.01385 -0.01433 0.00247 385.16432 -434.96280 -827.52611 -0.00885 0.00000 0.00000 0.00000 - C 0.14831 -0.16632 -0.64794 -0.02604 0.01454 0.01201 514.60447 549.13068 691.33386 -0.00574 0.00000 0.00000 0.00000 - C 6.50029 1.07117 -0.68414 0.02044 -0.00668 0.01361 409.36629 -516.82501 448.70856 -0.00065 0.00000 0.00000 0.00000 - C -0.57583 1.08134 -0.73691 -0.00821 -0.01552 0.00645 -134.17101 63.19042 -3.98409 -0.00869 0.00000 0.00000 0.00000 - C 2.70222 0.17892 10.67469 0.01125 -0.01041 0.00251 81.86570 -388.14534 -280.10965 -0.00409 0.00000 0.00000 0.00000 - C 5.55999 0.16483 10.49152 -0.02165 0.03258 -0.01950 532.35047 182.81721 168.32415 -0.00229 0.00000 0.00000 0.00000 - C 3.37505 1.42520 10.56972 0.06202 -0.05225 0.00216 -134.17538 -432.60185 321.02645 0.02275 0.00000 0.00000 0.00000 - C 4.81233 1.41011 10.39235 0.01854 0.00068 0.01408 958.54779 150.03032 -258.48138 -0.02376 0.00000 0.00000 0.00000 - C 5.80314 2.29650 -0.52973 0.03163 -0.00715 -0.00607 -852.30102 -234.93092 497.69990 0.01249 0.00000 0.00000 0.00000 - C 0.11689 2.30911 -0.71253 0.02343 -0.01025 0.03030 -1123.75101 -707.20054 193.62807 0.00142 0.00000 0.00000 0.00000 - C 6.54730 3.51113 -0.54600 -0.02689 0.02263 -0.00039 -49.18306 695.55155 491.14210 -0.00269 0.00000 0.00000 0.00000 - C -0.57019 3.53782 -0.54283 0.00386 -0.00906 -0.03166 -130.78256 -1089.33483 1093.69438 0.00888 0.00000 0.00000 0.00000 - C 2.73930 2.60297 10.72173 -0.04391 0.05881 -0.02226 -26.50561 7.31133 141.55019 0.01425 0.00000 0.00000 0.00000 - C 5.55137 2.65887 10.30613 -0.01675 -0.02674 0.02970 -42.81837 433.75761 -23.50744 -0.00421 0.00000 0.00000 0.00000 - C 3.43595 3.85825 10.69162 -0.01443 0.00709 -0.01259 -305.42154 -401.77947 -220.47831 -0.01747 0.00000 0.00000 0.00000 - C 4.83341 3.87776 10.50515 0.01171 -0.01126 -0.00375 1430.51092 526.68776 272.14122 0.01687 0.00000 0.00000 0.00000 - C 1.54522 -0.19089 -0.50167 -0.00742 0.02189 -0.01585 -819.76319 444.99988 294.29553 0.02212 0.00000 0.00000 0.00000 - C 4.36960 -0.20268 -0.47684 0.03976 0.02701 -0.00030 -409.00461 51.15028 -437.08804 0.01548 0.00000 0.00000 0.00000 - C 2.23184 1.04070 -0.47672 0.03562 0.00825 -0.00268 -189.63754 -877.88876 115.47838 -0.00155 0.00000 0.00000 0.00000 - C 3.67532 1.03668 -0.46566 -0.00554 0.00635 0.00609 -285.57806 822.75282 -448.80413 -0.01745 0.00000 0.00000 0.00000 - C 6.97975 0.17041 10.44253 -0.01672 -0.00204 0.02480 378.78053 -324.90941 320.87020 0.01538 0.00000 0.00000 0.00000 - C 1.30049 0.18668 10.70248 -0.02229 -0.02187 -0.02363 462.58180 181.21296 -443.96561 0.00935 0.00000 0.00000 0.00000 - C 7.68063 1.37805 10.54844 -0.00841 0.03042 -0.02528 -1096.87551 -862.25917 -141.14277 -0.00101 0.00000 0.00000 0.00000 - C 0.56877 1.39339 10.58346 0.01989 0.01036 0.01184 11.57296 497.95229 521.60758 0.00887 0.00000 0.00000 0.00000 - C 1.55523 2.27075 -0.53237 -0.02432 0.02168 -0.01498 754.43676 847.02595 -365.93767 -0.00096 0.00000 0.00000 0.00000 - C 4.42430 2.27302 -0.41539 -0.03857 -0.00817 -0.01012 -305.05241 277.06314 -192.59668 0.00356 0.00000 0.00000 0.00000 - C 2.22708 3.53165 -0.50999 0.05875 -0.04685 0.01839 -800.69276 -1154.78730 -844.23196 -0.01422 0.00000 0.00000 0.00000 - C 3.72484 3.49763 -0.41182 -0.06250 -0.00432 -0.00730 21.45931 1076.82082 -1363.80142 -0.00315 0.00000 0.00000 0.00000 - C 6.96858 2.62784 10.42438 0.00433 0.00156 0.01079 428.97181 -789.96455 1018.73182 -0.00666 0.00000 0.00000 0.00000 - C 1.30646 2.61459 10.58686 -0.01860 0.02127 0.01139 -259.13256 181.84965 -365.71481 -0.01518 0.00000 0.00000 0.00000 - C 7.66123 3.87331 10.58779 0.02270 -0.02353 -0.03659 111.54753 108.43721 609.22182 0.00163 0.00000 0.00000 0.00000 - C 0.57732 3.87312 10.52876 0.01214 -0.01461 0.03586 483.08555 1117.84809 -982.08414 -0.01443 0.00000 0.00000 0.00000 -32 -time= 837.000 (fs) Energy= -186.53814 (Hartree) Temperature= 488.912 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.82707 -0.16851 -0.57521 -0.01898 -0.00750 0.00545 327.89112 -494.23955 -817.24899 -0.00659 0.00000 0.00000 0.00000 - C 0.15238 -0.16023 -0.64053 -0.03749 0.00264 0.01102 406.92874 609.22264 741.04053 -0.00639 0.00000 0.00000 0.00000 - C 6.50523 1.06573 -0.67909 0.01161 -0.00021 0.01273 493.87329 -544.46891 505.03837 -0.00161 0.00000 0.00000 0.00000 - C -0.57751 1.08133 -0.73668 -0.00824 -0.02055 0.00813 -168.12103 -0.97933 22.73382 -0.00418 0.00000 0.00000 0.00000 - C 2.70350 0.17461 10.67199 0.01282 -0.00854 0.00257 128.37004 -431.18332 -269.66413 0.00012 0.00000 0.00000 0.00000 - C 5.56442 0.16800 10.49240 -0.01882 0.03188 -0.01915 442.84115 317.50418 87.78309 0.00044 0.00000 0.00000 0.00000 - C 3.37627 1.41871 10.57302 0.06357 -0.04264 0.00124 122.24992 -648.64942 330.02024 0.01771 0.00000 0.00000 0.00000 - C 4.82268 1.41164 10.39034 0.00682 0.00049 0.01591 1035.21443 152.82179 -200.19266 -0.02474 0.00000 0.00000 0.00000 - C 5.79593 2.29385 -0.52501 0.04046 -0.00531 -0.00701 -721.52324 -264.51125 472.67005 0.00761 0.00000 0.00000 0.00000 - C 0.10662 2.30161 -0.70934 0.03599 -0.00182 0.03049 -1026.86987 -749.58109 318.97931 0.00215 0.00000 0.00000 0.00000 - C 6.54570 3.51902 -0.54111 -0.02690 0.00686 -0.00110 -160.34135 789.11064 489.58740 0.00004 0.00000 0.00000 0.00000 - C -0.57133 3.52655 -0.53320 0.00501 0.00567 -0.03275 -114.80576 -1126.79940 962.84327 0.00460 0.00000 0.00000 0.00000 - C 2.73722 2.60548 10.72222 -0.04009 0.04808 -0.02368 -208.05984 250.46214 49.59558 0.01426 0.00000 0.00000 0.00000 - C 5.55025 2.66210 10.30712 -0.00688 -0.02840 0.03054 -112.05336 323.19032 99.36577 -0.00224 0.00000 0.00000 0.00000 - C 3.43230 3.85453 10.68890 -0.00158 0.01009 -0.01321 -365.06879 -372.46463 -272.47377 -0.01898 0.00000 0.00000 0.00000 - C 4.84820 3.88256 10.50772 -0.00753 -0.01470 -0.00285 1478.91847 480.13689 256.68475 0.01391 0.00000 0.00000 0.00000 - C 1.53672 -0.18554 -0.49938 0.00408 0.00729 -0.01564 -850.42913 535.50267 228.82622 0.02244 0.00000 0.00000 0.00000 - C 4.36716 -0.20105 -0.48123 0.04265 0.03407 -0.00221 -244.62850 162.79677 -438.24517 0.01308 0.00000 0.00000 0.00000 - C 2.23142 1.03226 -0.47568 0.03454 0.02340 -0.00414 -42.37170 -843.78148 104.47476 -0.00200 0.00000 0.00000 0.00000 - C 3.67224 1.04517 -0.46990 -0.00445 -0.00343 0.00653 -308.46068 848.99384 -423.54034 -0.01659 0.00000 0.00000 0.00000 - C 6.98285 0.16707 10.44676 -0.02172 -0.00512 0.02309 309.64054 -333.34986 423.48295 0.02022 0.00000 0.00000 0.00000 - C 1.30419 0.18759 10.69707 -0.02464 -0.01551 -0.02261 370.41441 90.76588 -541.60430 0.01202 0.00000 0.00000 0.00000 - C 7.66931 1.37068 10.54598 0.01046 0.03679 -0.02140 -1131.62523 -736.50436 -245.59893 0.00109 0.00000 0.00000 0.00000 - C 0.56971 1.39880 10.58916 0.01320 0.00489 0.00937 93.83400 540.76517 570.63462 0.00342 0.00000 0.00000 0.00000 - C 1.56177 2.28012 -0.53665 -0.03617 -0.00106 -0.01448 653.87114 936.66360 -427.81169 -0.00144 0.00000 0.00000 0.00000 - C 4.41966 2.27545 -0.41774 -0.03870 -0.00368 -0.01102 -464.52409 243.26460 -234.38814 0.00546 0.00000 0.00000 0.00000 - C 2.22150 3.51816 -0.51768 0.06094 -0.01975 0.01870 -557.76963 -1348.51299 -768.13967 -0.01378 0.00000 0.00000 0.00000 - C 3.72247 3.50822 -0.42576 -0.06424 -0.01657 -0.00479 -236.94780 1058.94656 -1393.92746 -0.00279 0.00000 0.00000 0.00000 - C 6.97305 2.62000 10.43502 -0.00225 0.00921 0.00745 446.88687 -783.50512 1063.40482 -0.00751 0.00000 0.00000 0.00000 - C 1.30310 2.61729 10.58367 -0.01571 0.02343 0.01200 -336.03420 269.78612 -318.55700 -0.01357 0.00000 0.00000 0.00000 - C 7.66328 3.87342 10.59237 0.02603 -0.02727 -0.03695 205.41677 11.15210 457.99334 -0.00267 0.00000 0.00000 0.00000 - C 0.58265 3.88370 10.52042 0.00610 -0.02267 0.03718 533.28332 1057.44481 -833.76664 -0.01348 0.00000 0.00000 0.00000 -32 -time= 838.000 (fs) Energy= -186.53595 (Hartree) Temperature= 481.154 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.82956 -0.17376 -0.58316 -0.02349 0.00066 0.00821 249.41960 -525.27544 -794.64092 -0.00392 0.00000 0.00000 0.00000 - C 0.15490 -0.15403 -0.63267 -0.04652 -0.00874 0.00971 251.93881 620.11883 786.69063 -0.00641 0.00000 0.00000 0.00000 - C 6.51065 1.06027 -0.67351 0.00244 0.00565 0.01168 541.90009 -545.34380 557.75023 -0.00248 0.00000 0.00000 0.00000 - C -0.57953 1.08047 -0.73612 -0.00781 -0.02450 0.00986 -202.18162 -85.96308 56.40941 0.00023 0.00000 0.00000 0.00000 - C 2.70532 0.16995 10.66940 0.01357 -0.00615 0.00250 181.40611 -466.48088 -258.95424 0.00442 0.00000 0.00000 0.00000 - C 5.56807 0.17250 10.49249 -0.01523 0.02884 -0.01837 365.04985 449.31720 8.66653 0.00324 0.00000 0.00000 0.00000 - C 3.38012 1.41046 10.57637 0.06084 -0.02904 0.00069 385.11145 -824.93486 335.22271 0.01157 0.00000 0.00000 0.00000 - C 4.83332 1.41319 10.38900 -0.00468 0.00014 0.01753 1063.43293 154.84526 -134.32569 -0.02418 0.00000 0.00000 0.00000 - C 5.79039 2.29099 -0.52057 0.04537 -0.00332 -0.00755 -554.22494 -286.45823 443.74520 0.00227 0.00000 0.00000 0.00000 - C 0.09784 2.29404 -0.70489 0.04595 0.00667 0.02987 -878.04246 -757.13141 445.12637 0.00250 0.00000 0.00000 0.00000 - C 6.54298 3.52719 -0.53625 -0.02449 -0.00966 -0.00187 -271.54210 817.44578 485.11965 0.00290 0.00000 0.00000 0.00000 - C -0.57228 3.51551 -0.52492 0.00456 0.01906 -0.03311 -94.07211 -1103.37418 827.51225 0.00019 0.00000 0.00000 0.00000 - C 2.73348 2.60997 10.72174 -0.03346 0.03327 -0.02504 -373.81954 449.24053 -48.22692 0.01294 0.00000 0.00000 0.00000 - C 5.54885 2.66416 10.30938 0.00323 -0.02846 0.03113 -140.46690 205.77148 225.72697 -0.00054 0.00000 0.00000 0.00000 - C 3.42859 3.85122 10.68563 0.01003 0.01260 -0.01349 -371.57303 -330.74841 -326.99700 -0.01902 0.00000 0.00000 0.00000 - C 4.86267 3.88675 10.51017 -0.02520 -0.01743 -0.00218 1447.77982 419.37036 244.98506 0.01027 0.00000 0.00000 0.00000 - C 1.52838 -0.17988 -0.49773 0.01581 -0.00668 -0.01526 -833.54976 565.64649 164.23509 0.02131 0.00000 0.00000 0.00000 - C 4.36647 -0.19802 -0.48570 0.04245 0.03791 -0.00382 -68.29826 303.64772 -447.29339 0.00964 0.00000 0.00000 0.00000 - C 2.23242 1.02479 -0.47480 0.03151 0.03669 -0.00576 100.44422 -747.04107 87.43593 -0.00262 0.00000 0.00000 0.00000 - C 3.66897 1.05352 -0.47386 -0.00259 -0.01266 0.00685 -326.84538 834.79417 -396.46004 -0.01460 0.00000 0.00000 0.00000 - C 6.98505 0.16353 10.45195 -0.02515 -0.00783 0.02098 219.84941 -354.51305 519.04089 0.02389 0.00000 0.00000 0.00000 - C 1.30688 0.18785 10.69072 -0.02498 -0.00824 -0.02099 268.57069 26.63402 -634.99262 0.01388 0.00000 0.00000 0.00000 - C 7.65843 1.36484 10.54264 0.02839 0.04108 -0.01713 -1088.36607 -584.41373 -334.01838 0.00325 0.00000 0.00000 0.00000 - C 0.57120 1.40441 10.59526 0.00624 -0.00077 0.00652 148.41567 560.99164 609.46024 -0.00218 0.00000 0.00000 0.00000 - C 1.56681 2.28944 -0.54153 -0.04617 -0.02545 -0.01329 504.34753 932.26029 -487.62556 -0.00118 0.00000 0.00000 0.00000 - C 4.41341 2.27773 -0.42054 -0.03604 0.00121 -0.01197 -624.53493 228.04618 -279.88378 0.00694 0.00000 0.00000 0.00000 - C 2.21844 3.50386 -0.52458 0.06110 0.00983 0.01864 -305.78163 -1430.17139 -690.76236 -0.01211 0.00000 0.00000 0.00000 - C 3.71744 3.51812 -0.43989 -0.06198 -0.02671 -0.00233 -502.54463 990.42408 -1413.67280 -0.00265 0.00000 0.00000 0.00000 - C 6.97742 2.61255 10.44596 -0.00881 0.01666 0.00388 437.58756 -745.44727 1094.27294 -0.00791 0.00000 0.00000 0.00000 - C 1.29909 2.62095 10.58098 -0.01189 0.02452 0.01252 -400.98642 366.66648 -268.86615 -0.01107 0.00000 0.00000 0.00000 - C 7.66641 3.87241 10.59543 0.02771 -0.02912 -0.03665 313.06488 -101.61558 305.27856 -0.00691 0.00000 0.00000 0.00000 - C 0.58824 3.89334 10.51362 -0.00070 -0.02997 0.03769 558.51117 963.69189 -679.95883 -0.01165 0.00000 0.00000 0.00000 -32 -time= 839.000 (fs) Energy= -186.53229 (Hartree) Temperature= 461.126 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.83108 -0.17899 -0.59076 -0.02721 0.00963 0.01070 152.29482 -522.54398 -760.64007 -0.00097 0.00000 0.00000 0.00000 - C 0.15549 -0.14819 -0.62440 -0.05228 -0.01927 0.00818 59.60196 583.96454 826.90428 -0.00596 0.00000 0.00000 0.00000 - C 6.51617 1.05505 -0.66745 -0.00665 0.01065 0.01045 551.99563 -521.98174 606.09348 -0.00313 0.00000 0.00000 0.00000 - C -0.58187 1.07860 -0.73515 -0.00682 -0.02676 0.01163 -234.46962 -187.24791 97.26381 0.00437 0.00000 0.00000 0.00000 - C 2.70769 0.16503 10.66692 0.01337 -0.00313 0.00228 237.51980 -491.92172 -248.54101 0.00849 0.00000 0.00000 0.00000 - C 5.57109 0.17818 10.49181 -0.01149 0.02328 -0.01712 302.06419 568.53398 -67.22394 0.00604 0.00000 0.00000 0.00000 - C 3.38649 1.40101 10.57975 0.05463 -0.01342 0.00033 636.65766 -945.00273 338.13769 0.00489 0.00000 0.00000 0.00000 - C 4.84376 1.41474 10.38838 -0.01542 -0.00031 0.01882 1044.10154 155.40479 -61.76266 -0.02228 0.00000 0.00000 0.00000 - C 5.78672 2.28798 -0.51644 0.04615 -0.00115 -0.00775 -366.63319 -300.19765 412.61358 -0.00328 0.00000 0.00000 0.00000 - C 0.09096 2.28675 -0.69920 0.05299 0.01438 0.02858 -688.07773 -729.55396 568.68466 0.00243 0.00000 0.00000 0.00000 - C 6.53925 3.53497 -0.53148 -0.01998 -0.02600 -0.00267 -372.80244 777.49019 477.46089 0.00573 0.00000 0.00000 0.00000 - C -0.57303 3.50527 -0.51802 0.00274 0.03062 -0.03280 -75.23544 -1024.58551 690.68257 -0.00400 0.00000 0.00000 0.00000 - C 2.72836 2.61584 10.72022 -0.02494 0.01652 -0.02609 -512.17086 586.78471 -151.67558 0.01049 0.00000 0.00000 0.00000 - C 5.54757 2.66504 10.31293 0.01269 -0.02684 0.03154 -127.11119 88.11326 354.51348 0.00088 0.00000 0.00000 0.00000 - C 3.42529 3.84844 10.68180 0.01980 0.01429 -0.01350 -330.09346 -278.66410 -382.71186 -0.01771 0.00000 0.00000 0.00000 - C 4.87611 3.89023 10.51253 -0.04023 -0.01922 -0.00176 1343.59956 347.31451 236.05469 0.00611 0.00000 0.00000 0.00000 - C 1.52070 -0.17450 -0.49672 0.02653 -0.01842 -0.01476 -768.16757 538.00065 101.22233 0.01890 0.00000 0.00000 0.00000 - C 4.36755 -0.19341 -0.49033 0.03902 0.03790 -0.00514 107.21413 460.38460 -463.03620 0.00529 0.00000 0.00000 0.00000 - C 2.23473 1.01884 -0.47416 0.02639 0.04689 -0.00747 230.70485 -595.34733 63.70619 -0.00320 0.00000 0.00000 0.00000 - C 3.66559 1.06134 -0.47755 0.00006 -0.02073 0.00692 -337.57272 782.45160 -368.07868 -0.01150 0.00000 0.00000 0.00000 - C 6.98621 0.15966 10.45801 -0.02642 -0.00952 0.01859 115.87389 -386.87991 605.86958 0.02611 0.00000 0.00000 0.00000 - C 1.30853 0.18778 10.68350 -0.02335 -0.00059 -0.01884 165.28082 -7.45697 -721.70308 0.01478 0.00000 0.00000 0.00000 - C 7.64872 1.36069 10.53859 0.04408 0.04268 -0.01262 -970.98485 -414.58196 -404.76400 0.00527 0.00000 0.00000 0.00000 - C 0.57294 1.40999 10.60162 -0.00038 -0.00617 0.00334 174.20277 557.78217 636.48302 -0.00752 0.00000 0.00000 0.00000 - C 1.56995 2.29771 -0.54695 -0.05387 -0.04879 -0.01142 313.43948 827.04733 -542.48952 -0.00054 0.00000 0.00000 0.00000 - C 4.40568 2.28006 -0.42383 -0.03052 0.00604 -0.01295 -773.52502 233.05166 -329.31096 0.00788 0.00000 0.00000 0.00000 - C 2.21791 3.48996 -0.53072 0.05909 0.03874 0.01816 -53.16579 -1389.53588 -613.64507 -0.00930 0.00000 0.00000 0.00000 - C 3.70986 3.52692 -0.45413 -0.05558 -0.03364 0.00004 -758.79928 879.99211 -1423.23989 -0.00271 0.00000 0.00000 0.00000 - C 6.98143 2.60578 10.45707 -0.01466 0.02352 0.00021 401.17924 -676.56336 1110.40390 -0.00777 0.00000 0.00000 0.00000 - C 1.29459 2.62563 10.57881 -0.00735 0.02430 0.01294 -450.14970 468.01660 -217.04000 -0.00795 0.00000 0.00000 0.00000 - C 7.67069 3.87019 10.59697 0.02734 -0.02904 -0.03571 427.62522 -222.04245 153.82375 -0.01082 0.00000 0.00000 0.00000 - C 0.59379 3.90173 10.50838 -0.00779 -0.03624 0.03737 555.60328 839.77447 -524.05538 -0.00902 0.00000 0.00000 0.00000 -32 -time= 840.000 (fs) Energy= -186.52837 (Hartree) Temperature= 435.039 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.83148 -0.18381 -0.59793 -0.02991 0.01859 0.01289 39.78393 -482.74629 -716.33127 0.00210 0.00000 0.00000 0.00000 - C 0.15393 -0.14315 -0.61579 -0.05412 -0.02874 0.00655 -156.54728 504.27721 860.80941 -0.00518 0.00000 0.00000 0.00000 - C 6.52141 1.05028 -0.66096 -0.01523 0.01468 0.00905 524.49414 -477.96048 649.35348 -0.00340 0.00000 0.00000 0.00000 - C -0.58450 1.07562 -0.73369 -0.00522 -0.02689 0.01341 -262.64231 -297.91509 145.40820 0.00812 0.00000 0.00000 0.00000 - C 2.71062 0.15998 10.66453 0.01234 0.00055 0.00189 292.80410 -504.87014 -239.04968 0.01206 0.00000 0.00000 0.00000 - C 5.57363 0.18483 10.49043 -0.00808 0.01529 -0.01539 254.55301 664.74578 -137.94067 0.00878 0.00000 0.00000 0.00000 - C 3.39511 1.39101 10.58315 0.04576 0.00231 -0.00008 862.52904 -1000.50461 339.56224 -0.00180 0.00000 0.00000 0.00000 - C 4.85356 1.41628 10.38854 -0.02491 -0.00072 0.01976 980.33452 154.10601 16.11593 -0.01926 0.00000 0.00000 0.00000 - C 5.78496 2.28493 -0.51264 0.04306 0.00114 -0.00769 -175.81283 -304.99549 380.63226 -0.00876 0.00000 0.00000 0.00000 - C 0.08627 2.28005 -0.69233 0.05698 0.02055 0.02671 -468.96742 -670.11537 686.93622 0.00201 0.00000 0.00000 0.00000 - C 6.53470 3.54167 -0.52681 -0.01398 -0.04111 -0.00351 -455.38707 669.96571 466.48387 0.00832 0.00000 0.00000 0.00000 - C -0.57367 3.49629 -0.51247 -0.00004 0.03988 -0.03188 -63.91882 -898.02420 555.14121 -0.00767 0.00000 0.00000 0.00000 - C 2.72221 2.62239 10.71763 -0.01531 -0.00003 -0.02666 -615.29064 655.06831 -259.48406 0.00716 0.00000 0.00000 0.00000 - C 5.54683 2.66481 10.31778 0.02074 -0.02360 0.03171 -74.63864 -22.89697 484.99517 0.00201 0.00000 0.00000 0.00000 - C 3.42280 3.84624 10.67742 0.02739 0.01492 -0.01319 -248.23506 -219.62088 -438.48099 -0.01531 0.00000 0.00000 0.00000 - C 4.88788 3.89291 10.51482 -0.05202 -0.01999 -0.00170 1177.26722 267.80660 228.84495 0.00163 0.00000 0.00000 0.00000 - C 1.51412 -0.16988 -0.49632 0.03535 -0.02706 -0.01419 -658.44954 461.83529 40.26751 0.01543 0.00000 0.00000 0.00000 - C 4.37023 -0.18724 -0.49517 0.03251 0.03406 -0.00615 268.56196 617.04529 -484.20131 0.00028 0.00000 0.00000 0.00000 - C 2.23813 1.01482 -0.47383 0.01915 0.05317 -0.00915 339.81922 -401.51636 32.90348 -0.00346 0.00000 0.00000 0.00000 - C 3.66222 1.06831 -0.48094 0.00363 -0.02704 0.00686 -337.31170 696.70856 -339.38136 -0.00742 0.00000 0.00000 0.00000 - C 6.98627 0.15540 10.46484 -0.02502 -0.00964 0.01596 6.66149 -426.26421 682.79813 0.02678 0.00000 0.00000 0.00000 - C 1.30922 0.18768 10.67551 -0.01995 0.00685 -0.01626 68.73413 -9.90666 -799.55135 0.01468 0.00000 0.00000 0.00000 - C 7.64083 1.35831 10.53402 0.05651 0.04122 -0.00811 -788.71223 -238.14445 -456.88954 0.00700 0.00000 0.00000 0.00000 - C 0.57466 1.41531 10.60813 -0.00610 -0.01086 -0.00011 172.62800 532.23408 650.36007 -0.01229 0.00000 0.00000 0.00000 - C 1.57085 2.30396 -0.55285 -0.05840 -0.06813 -0.00909 90.72137 625.28544 -589.65920 -0.00000 0.00000 0.00000 0.00000 - C 4.39668 2.28264 -0.42766 -0.02262 0.01027 -0.01386 -899.69892 258.01118 -382.77191 0.00817 0.00000 0.00000 0.00000 - C 2.21982 3.47767 -0.53610 0.05412 0.06359 0.01728 191.15547 -1229.39664 -538.50182 -0.00574 0.00000 0.00000 0.00000 - C 3.69997 3.53433 -0.46836 -0.04521 -0.03689 0.00237 -988.58348 740.87498 -1422.98850 -0.00281 0.00000 0.00000 0.00000 - C 6.98484 2.59999 10.46818 -0.01923 0.02941 -0.00340 340.59512 -579.36279 1111.33152 -0.00707 0.00000 0.00000 0.00000 - C 1.28979 2.63132 10.57718 -0.00237 0.02245 0.01326 -480.53681 568.47425 -163.47766 -0.00454 0.00000 0.00000 0.00000 - C 7.67610 3.86677 10.59703 0.02479 -0.02700 -0.03416 540.67726 -342.12325 6.25352 -0.01416 0.00000 0.00000 0.00000 - C 0.59903 3.90863 10.50469 -0.01460 -0.04105 0.03637 523.41277 689.92520 -369.48786 -0.00567 0.00000 0.00000 0.00000 -32 -time= 841.000 (fs) Energy= -186.52555 (Hartree) Temperature= 411.806 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.83064 -0.18787 -0.60456 -0.03125 0.02654 0.01481 -83.88785 -405.89381 -662.97698 0.00502 0.00000 0.00000 0.00000 - C 0.15013 -0.13929 -0.60691 -0.05170 -0.03703 0.00490 -380.29966 385.42169 887.97009 -0.00417 0.00000 0.00000 0.00000 - C 6.52603 1.04610 -0.65409 -0.02292 0.01762 0.00754 461.53544 -417.31068 686.85500 -0.00321 0.00000 0.00000 0.00000 - C -0.58734 1.07153 -0.73168 -0.00305 -0.02457 0.01520 -284.21134 -409.10161 200.89846 0.01139 0.00000 0.00000 0.00000 - C 2.71406 0.15495 10.66222 0.01061 0.00487 0.00132 343.82893 -502.60136 -231.16905 0.01493 0.00000 0.00000 0.00000 - C 5.57584 0.19211 10.48842 -0.00540 0.00529 -0.01330 221.15278 727.94999 -201.49461 0.01137 0.00000 0.00000 0.00000 - C 3.40563 1.38110 10.58654 0.03492 0.01661 -0.00059 1051.72257 -990.97078 339.29577 -0.00802 0.00000 0.00000 0.00000 - C 4.86233 1.41779 10.38952 -0.03261 -0.00101 0.02033 877.35360 151.12277 97.86507 -0.01542 0.00000 0.00000 0.00000 - C 5.78498 2.28193 -0.50915 0.03680 0.00360 -0.00745 2.23374 -300.31843 348.90261 -0.01382 0.00000 0.00000 0.00000 - C 0.08394 2.27419 -0.68436 0.05778 0.02459 0.02437 -233.36633 -585.18464 797.42407 0.00137 0.00000 0.00000 0.00000 - C 6.52957 3.54667 -0.52229 -0.00731 -0.05377 -0.00440 -513.18868 499.95949 452.04193 0.01045 0.00000 0.00000 0.00000 - C -0.57431 3.48896 -0.50823 -0.00326 0.04665 -0.03044 -64.07934 -733.14793 423.41206 -0.01059 0.00000 0.00000 0.00000 - C 2.71542 2.62894 10.71393 -0.00517 -0.01467 -0.02664 -678.58306 654.93492 -369.64384 0.00322 0.00000 0.00000 0.00000 - C 5.54694 2.66360 10.32394 0.02682 -0.01890 0.03171 11.11371 -120.49524 616.18245 0.00283 0.00000 0.00000 0.00000 - C 3.42145 3.84466 10.67249 0.03258 0.01431 -0.01266 -135.00566 -157.97361 -492.94081 -0.01209 0.00000 0.00000 0.00000 - C 4.89751 3.89476 10.51703 -0.06027 -0.01983 -0.00195 962.17231 185.15052 221.86725 -0.00296 0.00000 0.00000 0.00000 - C 1.50900 -0.16638 -0.49650 0.04156 -0.03233 -0.01350 -512.28020 349.92496 -18.32679 0.01120 0.00000 0.00000 0.00000 - C 4.37426 -0.17966 -0.50027 0.02341 0.02704 -0.00687 402.95824 757.86305 -509.57916 -0.00495 0.00000 0.00000 0.00000 - C 2.24232 1.01300 -0.47388 0.00987 0.05533 -0.01080 418.97052 -181.72649 -4.86639 -0.00312 0.00000 0.00000 0.00000 - C 3.65900 1.07416 -0.48405 0.00797 -0.03121 0.00663 -322.31970 584.90147 -310.95635 -0.00257 0.00000 0.00000 0.00000 - C 6.98531 0.15073 10.47233 -0.02088 -0.00792 0.01314 -96.77553 -466.15557 748.85142 0.02595 0.00000 0.00000 0.00000 - C 1.30908 0.18786 10.66684 -0.01526 0.01342 -0.01338 -13.77081 18.39516 -866.69893 0.01358 0.00000 0.00000 0.00000 - C 7.63528 1.35763 10.52912 0.06504 0.03679 -0.00368 -555.06021 -67.74979 -490.33911 0.00830 0.00000 0.00000 0.00000 - C 0.57614 1.42018 10.61462 -0.01062 -0.01448 -0.00370 147.40606 487.30952 649.96093 -0.01622 0.00000 0.00000 0.00000 - C 1.56935 2.30740 -0.55912 -0.05862 -0.08047 -0.00639 -150.73935 343.56071 -627.17587 -0.00004 0.00000 0.00000 0.00000 - C 4.38675 2.28565 -0.43206 -0.01307 0.01343 -0.01465 -993.23774 300.43349 -440.00991 0.00769 0.00000 0.00000 0.00000 - C 2.22397 3.46800 -0.54077 0.04504 0.08140 0.01600 414.90523 -966.50722 -467.00207 -0.00194 0.00000 0.00000 0.00000 - C 3.68822 3.54022 -0.48249 -0.03126 -0.03663 0.00462 -1175.49275 588.32219 -1413.14078 -0.00271 0.00000 0.00000 0.00000 - C 6.98745 2.59541 10.47915 -0.02207 0.03387 -0.00684 261.09451 -457.79425 1097.33927 -0.00585 0.00000 0.00000 0.00000 - C 1.28488 2.63793 10.57609 0.00286 0.01885 0.01352 -490.34321 661.28546 -108.57469 -0.00113 0.00000 0.00000 0.00000 - C 7.68253 3.86223 10.59568 0.02001 -0.02314 -0.03201 643.16908 -453.77095 -134.91080 -0.01679 0.00000 0.00000 0.00000 - C 0.60366 3.91383 10.50249 -0.02060 -0.04401 0.03473 463.02470 520.16697 -219.06025 -0.00172 0.00000 0.00000 0.00000 -32 -time= 842.000 (fs) Energy= -186.52479 (Hartree) Temperature= 399.535 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.82851 -0.19084 -0.61057 -0.03077 0.03238 0.01648 -213.07454 -296.19477 -601.68857 0.00750 0.00000 0.00000 0.00000 - C 0.14419 -0.13697 -0.59783 -0.04515 -0.04394 0.00326 -594.03580 232.27369 908.28934 -0.00300 0.00000 0.00000 0.00000 - C 6.52970 1.04266 -0.64691 -0.02935 0.01953 0.00593 366.77202 -344.48866 718.08708 -0.00251 0.00000 0.00000 0.00000 - C -0.59031 1.06642 -0.72905 -0.00045 -0.01984 0.01699 -296.81390 -510.72177 263.78393 0.01406 0.00000 0.00000 0.00000 - C 2.71793 0.15013 10.65996 0.00840 0.00967 0.00061 387.68533 -482.50152 -225.65734 0.01699 0.00000 0.00000 0.00000 - C 5.57783 0.19961 10.48586 -0.00364 -0.00605 -0.01086 198.81539 749.79883 -256.41743 0.01369 0.00000 0.00000 0.00000 - C 3.41759 1.37187 10.58991 0.02271 0.02864 -0.00124 1196.10297 -922.33340 336.92361 -0.01336 0.00000 0.00000 0.00000 - C 4.86976 1.41926 10.39134 -0.03805 -0.00110 0.02054 742.52183 146.93405 181.98799 -0.01107 0.00000 0.00000 0.00000 - C 5.78653 2.27908 -0.50597 0.02827 0.00613 -0.00718 154.40940 -285.46208 318.14283 -0.01812 0.00000 0.00000 0.00000 - C 0.08399 2.26936 -0.67538 0.05533 0.02625 0.02157 5.53700 -483.56159 898.23458 0.00065 0.00000 0.00000 0.00000 - C 6.52413 3.54944 -0.51796 -0.00093 -0.06280 -0.00540 -543.38742 277.62899 433.90319 0.01191 0.00000 0.00000 0.00000 - C -0.57508 3.48355 -0.50526 -0.00644 0.05063 -0.02857 -77.56027 -540.29290 297.59802 -0.01265 0.00000 0.00000 0.00000 - C 2.70842 2.63488 10.70914 0.00500 -0.02636 -0.02602 -699.94058 594.26949 -479.71005 -0.00103 0.00000 0.00000 0.00000 - C 5.54816 2.66162 10.33141 0.03053 -0.01306 0.03146 122.02658 -198.65260 747.32994 0.00338 0.00000 0.00000 0.00000 - C 3.42145 3.84367 10.66704 0.03528 0.01245 -0.01190 -0.28102 -98.84159 -545.23166 -0.00836 0.00000 0.00000 0.00000 - C 4.90463 3.89579 10.51917 -0.06494 -0.01882 -0.00249 712.97868 103.13436 213.87070 -0.00740 0.00000 0.00000 0.00000 - C 1.50559 -0.16422 -0.49724 0.04484 -0.03444 -0.01276 -340.44830 216.21292 -74.08439 0.00649 0.00000 0.00000 0.00000 - C 4.37926 -0.17097 -0.50565 0.01247 0.01784 -0.00734 499.75501 869.61706 -537.94362 -0.00988 0.00000 0.00000 0.00000 - C 2.24691 1.01347 -0.47438 -0.00090 0.05345 -0.01235 459.78861 47.01860 -49.47224 -0.00205 0.00000 0.00000 0.00000 - C 3.65610 1.07872 -0.48688 0.01289 -0.03298 0.00624 -289.35862 455.81693 -283.48960 0.00268 0.00000 0.00000 0.00000 - C 6.98347 0.14575 10.48036 -0.01426 -0.00438 0.01012 -183.11715 -498.93251 803.22612 0.02380 0.00000 0.00000 0.00000 - C 1.30831 0.18860 10.65762 -0.00981 0.01844 -0.01029 -76.85692 73.85155 -921.96848 0.01154 0.00000 0.00000 0.00000 - C 7.63242 1.35848 10.52406 0.06935 0.02994 0.00064 -286.12970 84.32598 -505.51159 0.00906 0.00000 0.00000 0.00000 - C 0.57717 1.42446 10.62097 -0.01369 -0.01681 -0.00734 103.50850 427.41196 634.71890 -0.01912 0.00000 0.00000 0.00000 - C 1.56541 2.30751 -0.56565 -0.05368 -0.08398 -0.00338 -393.11474 10.82831 -653.53827 -0.00084 0.00000 0.00000 0.00000 - C 4.37627 2.28920 -0.43706 -0.00269 0.01516 -0.01521 -1047.25239 355.92503 -500.50190 0.00640 0.00000 0.00000 0.00000 - C 2.22998 3.46170 -0.54478 0.03091 0.09021 0.01434 601.12182 -630.00322 -400.79882 0.00154 0.00000 0.00000 0.00000 - C 3.67517 3.54458 -0.49643 -0.01431 -0.03351 0.00682 -1304.71739 436.86047 -1393.96011 -0.00217 0.00000 0.00000 0.00000 - C 6.98915 2.59223 10.48984 -0.02289 0.03656 -0.01001 169.83388 -317.78126 1069.13121 -0.00420 0.00000 0.00000 0.00000 - C 1.28010 2.64532 10.57557 0.00808 0.01339 0.01371 -478.52933 739.17153 -52.62418 0.00205 0.00000 0.00000 0.00000 - C 7.68979 3.85673 10.59301 0.01313 -0.01782 -0.02930 725.89904 -549.49166 -267.20553 -0.01857 0.00000 0.00000 0.00000 - C 0.60744 3.91722 10.50174 -0.02523 -0.04460 0.03262 377.86204 338.17978 -75.42362 0.00262 0.00000 0.00000 0.00000 -32 -time= 843.000 (fs) Energy= -186.52624 (Hartree) Temperature= 402.060 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.82511 -0.19246 -0.61591 -0.02816 0.03536 0.01798 -340.28513 -162.33047 -533.51512 0.00929 0.00000 0.00000 0.00000 - C 0.13638 -0.13647 -0.58861 -0.03513 -0.04915 0.00160 -780.72666 50.56979 921.79141 -0.00173 0.00000 0.00000 0.00000 - C 6.53215 1.04002 -0.63948 -0.03414 0.02041 0.00423 245.42472 -263.75648 742.63317 -0.00135 0.00000 0.00000 0.00000 - C -0.59330 1.06050 -0.72571 0.00227 -0.01311 0.01882 -298.67624 -592.78058 334.06401 0.01599 0.00000 0.00000 0.00000 - C 2.72216 0.14570 10.65773 0.00598 0.01473 -0.00021 422.42176 -442.55249 -223.09690 0.01815 0.00000 0.00000 0.00000 - C 5.57967 0.20685 10.48284 -0.00290 -0.01789 -0.00819 183.76388 724.74508 -301.29220 0.01557 0.00000 0.00000 0.00000 - C 3.43049 1.36383 10.59323 0.00952 0.03793 -0.00201 1289.99544 -803.96244 331.84411 -0.01752 0.00000 0.00000 0.00000 - C 4.87561 1.42069 10.39401 -0.04088 -0.00101 0.02039 585.19928 142.35079 266.95799 -0.00653 0.00000 0.00000 0.00000 - C 5.78924 2.27648 -0.50308 0.01831 0.00860 -0.00692 271.29351 -260.13229 288.50942 -0.02136 0.00000 0.00000 0.00000 - C 0.08633 2.26561 -0.66550 0.04962 0.02563 0.01842 234.31236 -375.05813 987.47626 -0.00003 0.00000 0.00000 0.00000 - C 6.51866 3.54962 -0.51384 0.00451 -0.06719 -0.00656 -547.22829 17.96973 411.61480 0.01255 0.00000 0.00000 0.00000 - C -0.57613 3.48024 -0.50346 -0.00920 0.05168 -0.02639 -104.19140 -330.97390 179.50939 -0.01385 0.00000 0.00000 0.00000 - C 2.70163 2.63973 10.70326 0.01484 -0.03460 -0.02487 -679.27593 485.24054 -587.25604 -0.00534 0.00000 0.00000 0.00000 - C 5.55064 2.65909 10.34019 0.03158 -0.00662 0.03098 248.23206 -252.69217 877.45788 0.00366 0.00000 0.00000 0.00000 - C 3.42291 3.84320 10.66109 0.03553 0.00950 -0.01098 145.58968 -47.38498 -594.38792 -0.00438 0.00000 0.00000 0.00000 - C 4.90908 3.89604 10.52121 -0.06609 -0.01720 -0.00329 444.47963 25.29709 203.61648 -0.01146 0.00000 0.00000 0.00000 - C 1.50404 -0.16348 -0.49851 0.04508 -0.03384 -0.01195 -155.03770 73.80168 -126.79795 0.00153 0.00000 0.00000 0.00000 - C 4.38477 -0.16153 -0.51133 0.00060 0.00764 -0.00755 551.30627 943.36787 -568.24075 -0.01402 0.00000 0.00000 0.00000 - C 2.25147 1.01615 -0.47538 -0.01235 0.04787 -0.01368 456.08543 267.99760 -100.49296 -0.00026 0.00000 0.00000 0.00000 - C 3.65374 1.08191 -0.48946 0.01791 -0.03216 0.00568 -236.05311 319.44703 -257.64653 0.00792 0.00000 0.00000 0.00000 - C 6.98105 0.14058 10.48881 -0.00575 0.00060 0.00686 -242.09037 -517.06025 845.12567 0.02062 0.00000 0.00000 0.00000 - C 1.30714 0.19010 10.64797 -0.00422 0.02140 -0.00715 -117.43605 150.08162 -964.47428 0.00863 0.00000 0.00000 0.00000 - C 7.63243 1.36056 10.51904 0.06938 0.02159 0.00473 0.59530 208.09610 -502.83684 0.00923 0.00000 0.00000 0.00000 - C 0.57764 1.42803 10.62702 -0.01519 -0.01777 -0.01094 46.90678 357.88481 604.40431 -0.02087 0.00000 0.00000 0.00000 - C 1.55926 2.30414 -0.57233 -0.04355 -0.07845 -0.00012 -615.07931 -336.39288 -667.45215 -0.00230 0.00000 0.00000 0.00000 - C 4.36569 2.29339 -0.44270 0.00763 0.01522 -0.01549 -1058.38784 418.59427 -563.35869 0.00429 0.00000 0.00000 0.00000 - C 2.23727 3.45913 -0.54820 0.01177 0.09002 0.01236 728.91428 -257.05769 -341.48125 0.00436 0.00000 0.00000 0.00000 - C 3.66153 3.54757 -0.51008 0.00479 -0.02837 0.00897 -1363.86919 298.28784 -1365.72644 -0.00102 0.00000 0.00000 0.00000 - C 6.98990 2.59057 10.50012 -0.02157 0.03712 -0.01282 75.18371 -166.64540 1027.79590 -0.00226 0.00000 0.00000 0.00000 - C 1.27565 2.65327 10.57561 0.01320 0.00616 0.01385 -445.11421 794.49795 4.08806 0.00480 0.00000 0.00000 0.00000 - C 7.69759 3.85050 10.58912 0.00456 -0.01135 -0.02605 780.19440 -623.18990 -388.30505 -0.01940 0.00000 0.00000 0.00000 - C 0.61017 3.91875 10.50234 -0.02805 -0.04255 0.03012 273.55292 153.74029 59.47222 0.00709 0.00000 0.00000 0.00000 -32 -time= 844.000 (fs) Energy= -186.52925 (Hartree) Temperature= 417.505 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.82054 -0.19262 -0.62050 -0.02335 0.03491 0.01935 -456.68812 -16.17176 -459.14399 0.01018 0.00000 0.00000 0.00000 - C 0.12712 -0.13799 -0.57932 -0.02257 -0.05224 -0.00019 -925.96860 -152.67079 928.43658 -0.00036 0.00000 0.00000 0.00000 - C 6.53319 1.03823 -0.63188 -0.03699 0.02029 0.00250 104.29287 -179.40280 760.15201 0.00018 0.00000 0.00000 0.00000 - C -0.59619 1.05403 -0.72159 0.00483 -0.00500 0.02064 -289.26913 -647.01004 411.88119 0.01703 0.00000 0.00000 0.00000 - C 2.72663 0.14189 10.65549 0.00356 0.01967 -0.00116 447.14601 -381.68975 -223.93065 0.01840 0.00000 0.00000 0.00000 - C 5.58139 0.21336 10.47949 -0.00314 -0.02919 -0.00539 171.78882 650.77465 -335.14601 0.01685 0.00000 0.00000 0.00000 - C 3.44378 1.35736 10.59646 -0.00421 0.04440 -0.00282 1329.37001 -647.17010 323.57203 -0.02032 0.00000 0.00000 0.00000 - C 4.87977 1.42207 10.39752 -0.04071 -0.00082 0.01994 416.18960 138.13729 351.27396 -0.00209 0.00000 0.00000 0.00000 - C 5.79271 2.27423 -0.50048 0.00778 0.01078 -0.00672 347.01617 -224.61000 259.92142 -0.02334 0.00000 0.00000 0.00000 - C 0.09073 2.26292 -0.65487 0.04069 0.02314 0.01496 439.48409 -269.11760 1063.64713 -0.00062 0.00000 0.00000 0.00000 - C 6.51338 3.54703 -0.50999 0.00851 -0.06637 -0.00793 -528.58760 -259.86293 384.52662 0.01229 0.00000 0.00000 0.00000 - C -0.57755 3.47907 -0.50276 -0.01125 0.04961 -0.02386 -142.23020 -117.32570 70.40859 -0.01426 0.00000 0.00000 0.00000 - C 2.69545 2.64316 10.69636 0.02409 -0.03935 -0.02325 -617.89986 342.14855 -690.04392 -0.00951 0.00000 0.00000 0.00000 - C 5.55443 2.65629 10.35024 0.02991 -0.00006 0.03019 378.81758 -280.09816 1005.55426 0.00370 0.00000 0.00000 0.00000 - C 3.42583 3.84312 10.65469 0.03331 0.00575 -0.00995 292.50168 -8.13927 -639.77428 -0.00034 0.00000 0.00000 0.00000 - C 4.91079 3.89558 10.52311 -0.06387 -0.01521 -0.00425 171.24934 -45.83031 190.04008 -0.01488 0.00000 0.00000 0.00000 - C 1.50435 -0.16414 -0.50027 0.04257 -0.03109 -0.01097 31.37730 -66.13522 -176.17307 -0.00347 0.00000 0.00000 0.00000 - C 4.39031 -0.15178 -0.51732 -0.01132 -0.00263 -0.00752 553.80259 974.92925 -599.42962 -0.01696 0.00000 0.00000 0.00000 - C 2.25553 1.02081 -0.47695 -0.02327 0.03923 -0.01478 405.04637 465.91206 -157.03858 0.00201 0.00000 0.00000 0.00000 - C 3.65212 1.08377 -0.49180 0.02232 -0.02885 0.00495 -162.00974 186.46400 -234.14254 0.01265 0.00000 0.00000 0.00000 - C 6.97839 0.13543 10.49755 0.00387 0.00644 0.00336 -265.84851 -514.60451 873.50075 0.01671 0.00000 0.00000 0.00000 - C 1.30579 0.19249 10.63803 0.00101 0.02196 -0.00403 -134.85777 238.55345 -994.01840 0.00500 0.00000 0.00000 0.00000 - C 7.63530 1.36353 10.51420 0.06534 0.01284 0.00862 287.47486 297.31700 -483.25016 0.00882 0.00000 0.00000 0.00000 - C 0.57748 1.43088 10.63261 -0.01499 -0.01740 -0.01437 -15.89510 284.40950 559.21390 -0.02138 0.00000 0.00000 0.00000 - C 1.55131 2.29753 -0.57901 -0.02916 -0.06532 0.00324 -795.11442 -660.76154 -667.94078 -0.00398 0.00000 0.00000 0.00000 - C 4.35542 2.29821 -0.44897 0.01729 0.01348 -0.01548 -1026.82256 481.50092 -627.38627 0.00154 0.00000 0.00000 0.00000 - C 2.24505 3.46029 -0.55110 -0.01100 0.08229 0.01018 777.58543 115.11270 -290.36914 0.00638 0.00000 0.00000 0.00000 - C 3.64809 3.54938 -0.52337 0.02489 -0.02203 0.01098 -1344.04713 180.96997 -1328.60538 0.00072 0.00000 0.00000 0.00000 - C 6.98976 2.59044 10.50987 -0.01806 0.03538 -0.01529 -14.00055 -13.19781 974.81594 -0.00020 0.00000 0.00000 0.00000 - C 1.27174 2.66147 10.57622 0.01800 -0.00253 0.01388 -390.52385 819.92537 61.38677 0.00703 0.00000 0.00000 0.00000 - C 7.70558 3.84380 10.58416 -0.00526 -0.00414 -0.02233 799.04641 -670.12909 -495.96682 -0.01922 0.00000 0.00000 0.00000 - C 0.61175 3.91853 10.50418 -0.02875 -0.03771 0.02737 157.57398 -22.22731 184.02837 0.01142 0.00000 0.00000 0.00000 -32 -time= 845.000 (fs) Energy= -186.53269 (Hartree) Temperature= 439.635 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.81501 -0.19134 -0.62429 -0.01657 0.03116 0.02062 -553.24871 128.13180 -379.10641 0.01010 0.00000 0.00000 0.00000 - C 0.11693 -0.14168 -0.57005 -0.00871 -0.05268 -0.00213 -1019.30580 -368.67238 927.68441 0.00110 0.00000 0.00000 0.00000 - C 6.53271 1.03727 -0.62418 -0.03768 0.01928 0.00082 -48.63303 -95.54022 770.51425 0.00193 0.00000 0.00000 0.00000 - C -0.59888 1.04735 -0.71661 0.00692 0.00353 0.02253 -269.29948 -667.72518 497.24292 0.01701 0.00000 0.00000 0.00000 - C 2.73125 0.13888 10.65320 0.00126 0.02410 -0.00218 461.86800 -300.38444 -228.72799 0.01775 0.00000 0.00000 0.00000 - C 5.58298 0.21866 10.47592 -0.00425 -0.03898 -0.00255 158.77738 530.06701 -357.40508 0.01737 0.00000 0.00000 0.00000 - C 3.45690 1.35273 10.59958 -0.01816 0.04830 -0.00362 1311.94950 -463.62503 311.94628 -0.02167 0.00000 0.00000 0.00000 - C 4.88225 1.42341 10.40186 -0.03747 -0.00065 0.01923 247.85092 134.71665 433.74118 0.00202 0.00000 0.00000 0.00000 - C 5.79650 2.27243 -0.49816 -0.00275 0.01245 -0.00665 379.17893 -180.06057 232.15273 -0.02395 0.00000 0.00000 0.00000 - C 0.09681 2.26118 -0.64361 0.02872 0.01931 0.01127 607.72303 -173.48621 1125.49924 -0.00113 0.00000 0.00000 0.00000 - C 6.50844 3.54168 -0.50648 0.01100 -0.06028 -0.00949 -493.40250 -534.31038 351.73844 0.01121 0.00000 0.00000 0.00000 - C -0.57944 3.47995 -0.50304 -0.01249 0.04438 -0.02107 -188.75724 87.76375 -28.24405 -0.01399 0.00000 0.00000 0.00000 - C 2.69027 2.64495 10.68850 0.03243 -0.04092 -0.02124 -518.30327 179.40835 -786.13683 -0.01344 0.00000 0.00000 0.00000 - C 5.55945 2.65348 10.36154 0.02556 0.00605 0.02906 502.47609 -280.35335 1130.40641 0.00354 0.00000 0.00000 0.00000 - C 3.43013 3.84327 10.64789 0.02865 0.00172 -0.00883 430.20027 15.61684 -680.91406 0.00357 0.00000 0.00000 0.00000 - C 4.90986 3.89450 10.52483 -0.05848 -0.01309 -0.00530 -92.82159 -108.73168 172.46428 -0.01743 0.00000 0.00000 0.00000 - C 1.50643 -0.16609 -0.50249 0.03760 -0.02669 -0.00984 207.35900 -194.69474 -221.52473 -0.00823 0.00000 0.00000 0.00000 - C 4.39538 -0.14214 -0.52363 -0.02246 -0.01234 -0.00726 506.98577 964.01986 -630.52100 -0.01843 0.00000 0.00000 0.00000 - C 2.25861 1.02709 -0.47913 -0.03230 0.02808 -0.01557 308.82692 628.06741 -218.15121 0.00435 0.00000 0.00000 0.00000 - C 3.65143 1.08445 -0.49394 0.02524 -0.02331 0.00408 -69.72574 67.14708 -213.66625 0.01643 0.00000 0.00000 0.00000 - C 6.97590 0.13055 10.50642 0.01359 0.01248 -0.00033 -249.86908 -487.98501 887.41207 0.01239 0.00000 0.00000 0.00000 - C 1.30448 0.19578 10.62793 0.00554 0.01998 -0.00099 -130.68706 329.30512 -1010.65949 0.00080 0.00000 0.00000 0.00000 - C 7.64088 1.36704 10.50973 0.05753 0.00463 0.01228 557.60061 350.36205 -447.57992 0.00790 0.00000 0.00000 0.00000 - C 0.57670 1.43300 10.63761 -0.01304 -0.01585 -0.01750 -77.87161 212.45213 499.79921 -0.02061 0.00000 0.00000 0.00000 - C 1.54216 2.28822 -0.58555 -0.01213 -0.04704 0.00663 -915.66772 -930.87148 -654.52337 -0.00529 0.00000 0.00000 0.00000 - C 4.34587 2.30358 -0.45588 0.02582 0.01007 -0.01516 -955.33754 537.21895 -691.37036 -0.00160 0.00000 0.00000 0.00000 - C 2.25237 3.46484 -0.55358 -0.03481 0.06942 0.00792 732.07870 455.30203 -248.25458 0.00767 0.00000 0.00000 0.00000 - C 3.63568 3.55028 -0.53620 0.04451 -0.01524 0.01271 -1241.12897 89.84012 -1283.19070 0.00281 0.00000 0.00000 0.00000 - C 6.98887 2.59177 10.51898 -0.01252 0.03141 -0.01737 -88.67108 133.06328 911.61692 0.00179 0.00000 0.00000 0.00000 - C 1.26858 2.66956 10.57741 0.02238 -0.01220 0.01386 -316.11820 809.42203 118.80328 0.00869 0.00000 0.00000 0.00000 - C 7.71335 3.83693 10.57828 -0.01568 0.00338 -0.01823 777.29057 -687.29198 -588.26903 -0.01800 0.00000 0.00000 0.00000 - C 0.61213 3.91675 10.50715 -0.02725 -0.03036 0.02439 38.68292 -178.17181 297.22344 0.01533 0.00000 0.00000 0.00000 -32 -time= 846.000 (fs) Energy= -186.53551 (Hartree) Temperature= 460.961 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80879 -0.18877 -0.62723 -0.00842 0.02464 0.02178 -621.76278 256.94617 -293.85357 0.00906 0.00000 0.00000 0.00000 - C 0.10637 -0.14754 -0.56086 0.00525 -0.04993 -0.00431 -1055.33133 -586.48888 918.88167 0.00261 0.00000 0.00000 0.00000 - C 6.53066 1.03711 -0.61644 -0.03610 0.01740 -0.00078 -204.41804 -15.85707 773.87734 0.00373 0.00000 0.00000 0.00000 - C -0.60129 1.04082 -0.71071 0.00834 0.01158 0.02438 -240.70199 -653.13014 590.40111 0.01581 0.00000 0.00000 0.00000 - C 2.73592 0.13688 10.65082 -0.00081 0.02765 -0.00318 467.08863 -200.73663 -237.75462 0.01621 0.00000 0.00000 0.00000 - C 5.58439 0.22235 10.47224 -0.00596 -0.04644 0.00023 141.19446 368.90291 -367.97431 0.01700 0.00000 0.00000 0.00000 - C 3.46927 1.35009 10.60255 -0.03183 0.04990 -0.00441 1236.85073 -263.94133 296.95932 -0.02158 0.00000 0.00000 0.00000 - C 4.88318 1.42473 10.40699 -0.03123 -0.00064 0.01827 92.94024 132.01577 513.23170 0.00560 0.00000 0.00000 0.00000 - C 5.80018 2.27114 -0.49612 -0.01274 0.01337 -0.00673 367.80153 -128.59889 204.64854 -0.02319 0.00000 0.00000 0.00000 - C 0.10407 2.26025 -0.63189 0.01424 0.01473 0.00750 726.48322 -93.66773 1172.07899 -0.00156 0.00000 0.00000 0.00000 - C 6.50396 3.53385 -0.50335 0.01217 -0.04943 -0.01124 -447.93601 -783.55391 312.49679 0.00945 0.00000 0.00000 0.00000 - C -0.58184 3.48266 -0.50419 -0.01290 0.03599 -0.01801 -240.38348 271.22952 -115.36276 -0.01310 0.00000 0.00000 0.00000 - C 2.68643 2.64505 10.67976 0.03950 -0.03975 -0.01890 -384.20883 10.19976 -873.98126 -0.01703 0.00000 0.00000 0.00000 - C 5.56554 2.65093 10.37405 0.01876 0.01114 0.02749 608.13917 -255.36117 1250.54926 0.00324 0.00000 0.00000 0.00000 - C 3.43562 3.84350 10.64071 0.02172 -0.00213 -0.00766 548.64983 22.72369 -717.44178 0.00722 0.00000 0.00000 0.00000 - C 4.90652 3.89287 10.52634 -0.05018 -0.01101 -0.00637 -334.59375 -162.85424 150.55097 -0.01889 0.00000 0.00000 0.00000 - C 1.51006 -0.16914 -0.50511 0.03052 -0.02102 -0.00854 362.80872 -305.06432 -262.23397 -0.01245 0.00000 0.00000 0.00000 - C 4.39952 -0.13301 -0.53023 -0.03204 -0.02116 -0.00679 414.14337 912.97658 -660.54951 -0.01835 0.00000 0.00000 0.00000 - C 2.26037 1.03453 -0.48196 -0.03822 0.01520 -0.01599 175.27902 744.13489 -282.53605 0.00635 0.00000 0.00000 0.00000 - C 3.65177 1.08415 -0.49591 0.02588 -0.01597 0.00301 34.62141 -29.24115 -196.82544 0.01891 0.00000 0.00000 0.00000 - C 6.97396 0.12619 10.51528 0.02247 0.01817 -0.00420 -193.65975 -436.38674 886.03346 0.00789 0.00000 0.00000 0.00000 - C 1.30341 0.19990 10.61778 0.00913 0.01568 0.00196 -107.78886 411.90726 -1014.77806 -0.00373 0.00000 0.00000 0.00000 - C 7.64883 1.37073 10.50576 0.04651 -0.00232 0.01568 795.45269 369.48657 -396.80174 0.00658 0.00000 0.00000 0.00000 - C 0.57539 1.43447 10.64188 -0.00935 -0.01340 -0.02024 -131.76842 146.90204 427.42433 -0.01858 0.00000 0.00000 0.00000 - C 1.53250 2.27697 -0.59182 0.00557 -0.02605 0.00981 -965.82874 -1125.36682 -627.14025 -0.00570 0.00000 0.00000 0.00000 - C 4.33738 2.30937 -0.46342 0.03303 0.00534 -0.01445 -848.59985 578.85292 -754.06763 -0.00478 0.00000 0.00000 0.00000 - C 2.25825 3.47226 -0.55574 -0.05623 0.05381 0.00574 588.17441 742.30851 -215.50106 0.00835 0.00000 0.00000 0.00000 - C 3.62511 3.55054 -0.54851 0.06159 -0.00846 0.01403 -1057.09520 26.81741 -1230.64019 0.00487 0.00000 0.00000 0.00000 - C 6.98747 2.59439 10.52738 -0.00536 0.02546 -0.01907 -140.44648 262.91688 839.79974 0.00356 0.00000 0.00000 0.00000 - C 1.26635 2.67715 10.57917 0.02626 -0.02219 0.01370 -223.57197 758.97104 176.10993 0.00977 0.00000 0.00000 0.00000 - C 7.72048 3.83019 10.57165 -0.02590 0.01087 -0.01386 712.46835 -673.34115 -663.65401 -0.01581 0.00000 0.00000 0.00000 - C 0.61139 3.91371 10.51113 -0.02366 -0.02103 0.02118 -74.00032 -303.70175 398.05305 0.01857 0.00000 0.00000 0.00000 -32 -time= 847.000 (fs) Energy= -186.53710 (Hartree) Temperature= 475.773 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.80223 -0.18518 -0.62927 0.00028 0.01624 0.02274 -656.56882 358.83452 -203.80184 0.00722 0.00000 0.00000 0.00000 - C 0.09604 -0.15547 -0.55185 0.01831 -0.04358 -0.00672 -1033.63047 -792.91359 901.05393 0.00408 0.00000 0.00000 0.00000 - C 6.52713 1.03767 -0.60873 -0.03241 0.01481 -0.00227 -353.67014 56.07824 770.66118 0.00538 0.00000 0.00000 0.00000 - C -0.60335 1.03476 -0.70380 0.00899 0.01837 0.02617 -206.23698 -605.24369 691.17674 0.01338 0.00000 0.00000 0.00000 - C 2.74056 0.13601 10.64831 -0.00263 0.02995 -0.00421 463.72933 -86.42515 -250.90340 0.01386 0.00000 0.00000 0.00000 - C 5.58555 0.22412 10.46857 -0.00798 -0.05098 0.00294 116.54240 176.87899 -367.03114 0.01572 0.00000 0.00000 0.00000 - C 3.48032 1.34951 10.60534 -0.04459 0.04952 -0.00515 1105.24513 -57.61891 278.74029 -0.02013 0.00000 0.00000 0.00000 - C 4.88282 1.42603 10.41288 -0.02242 -0.00098 0.01717 -36.19405 129.34878 588.75576 0.00850 0.00000 0.00000 0.00000 - C 5.80333 2.27041 -0.49435 -0.02191 0.01340 -0.00694 315.11293 -73.31061 176.82045 -0.02115 0.00000 0.00000 0.00000 - C 0.11192 2.25992 -0.61986 -0.00196 0.00995 0.00377 785.35442 -32.76203 1203.09430 -0.00193 0.00000 0.00000 0.00000 - C 6.49999 3.52397 -0.50069 0.01236 -0.03477 -0.01297 -397.60737 -987.92259 266.01134 0.00725 0.00000 0.00000 0.00000 - C -0.58478 3.48686 -0.50609 -0.01263 0.02472 -0.01474 -293.70878 420.02072 -189.84994 -0.01165 0.00000 0.00000 0.00000 - C 2.68422 2.64351 10.67024 0.04496 -0.03639 -0.01627 -220.87775 -154.13594 -952.11761 -0.02014 0.00000 0.00000 0.00000 - C 5.57239 2.64884 10.38769 0.00990 0.01487 0.02544 685.71687 -209.31244 1364.20507 0.00284 0.00000 0.00000 0.00000 - C 3.44200 3.84364 10.63322 0.01281 -0.00534 -0.00647 638.46347 13.90978 -749.11517 0.01044 0.00000 0.00000 0.00000 - C 4.90110 3.89078 10.52758 -0.03923 -0.00901 -0.00735 -542.07427 -208.36853 124.22501 -0.01910 0.00000 0.00000 0.00000 - C 1.51495 -0.17306 -0.50809 0.02171 -0.01439 -0.00707 488.99926 -391.97646 -297.56406 -0.01576 0.00000 0.00000 0.00000 - C 4.40234 -0.12476 -0.53712 -0.03948 -0.02896 -0.00614 281.66227 825.47635 -688.64167 -0.01676 0.00000 0.00000 0.00000 - C 2.26054 1.04260 -0.48545 -0.04003 0.00123 -0.01600 17.26231 806.98137 -348.63679 0.00768 0.00000 0.00000 0.00000 - C 3.65319 1.08320 -0.49775 0.02368 -0.00743 0.00176 141.61972 -95.26599 -184.39969 0.01995 0.00000 0.00000 0.00000 - C 6.97295 0.12257 10.52397 0.02964 0.02302 -0.00813 -100.74187 -361.27477 868.65001 0.00334 0.00000 0.00000 0.00000 - C 1.30271 0.20467 10.60771 0.01181 0.00955 0.00479 -70.05067 476.74079 -1006.69705 -0.00832 0.00000 0.00000 0.00000 - C 7.65871 1.37433 10.50244 0.03287 -0.00763 0.01870 987.74087 359.90459 -331.98983 0.00502 0.00000 0.00000 0.00000 - C 0.57368 1.43539 10.64532 -0.00398 -0.01033 -0.02244 -170.42949 91.50181 343.75161 -0.01539 0.00000 0.00000 0.00000 - C 1.52307 2.26464 -0.59769 0.02209 -0.00433 0.01266 -942.78015 -1233.06678 -586.57057 -0.00487 0.00000 0.00000 0.00000 - C 4.33026 2.31538 -0.47156 0.03880 -0.00027 -0.01344 -712.05359 600.94352 -813.82943 -0.00761 0.00000 0.00000 0.00000 - C 2.26181 3.48191 -0.55766 -0.07183 0.03715 0.00368 355.68782 964.79895 -191.75751 0.00842 0.00000 0.00000 0.00000 - C 3.61708 3.55046 -0.56023 0.07395 -0.00210 0.01491 -802.43059 -8.15907 -1172.65346 0.00636 0.00000 0.00000 0.00000 - C 6.98584 2.59808 10.53499 0.00291 0.01804 -0.02038 -162.62123 368.17139 760.96883 0.00497 0.00000 0.00000 0.00000 - C 1.26520 2.68382 10.58150 0.02945 -0.03166 0.01335 -114.99409 667.21024 232.76390 0.01023 0.00000 0.00000 0.00000 - C 7.72653 3.82391 10.56444 -0.03515 0.01806 -0.00933 605.36463 -628.40129 -720.95708 -0.01276 0.00000 0.00000 0.00000 - C 0.60967 3.90981 10.51598 -0.01829 -0.01072 0.01790 -171.83114 -390.64219 485.63782 0.02093 0.00000 0.00000 0.00000 -32 -time= 848.000 (fs) Energy= -186.53731 (Hartree) Temperature= 481.612 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.79567 -0.18092 -0.63037 0.00860 0.00692 0.02347 -655.40995 425.98111 -109.78421 0.00478 0.00000 0.00000 0.00000 - C 0.08646 -0.16520 -0.54311 0.02972 -0.03355 -0.00930 -957.94115 -973.11329 873.28034 0.00536 0.00000 0.00000 0.00000 - C 6.52225 1.03885 -0.60112 -0.02688 0.01161 -0.00355 -487.66597 117.33082 761.29217 0.00678 0.00000 0.00000 0.00000 - C -0.60504 1.02947 -0.69581 0.00885 0.02329 0.02782 -169.07710 -529.30724 799.36581 0.00984 0.00000 0.00000 0.00000 - C 2.74509 0.13638 10.64563 -0.00427 0.03077 -0.00522 452.86135 37.40291 -268.30002 0.01078 0.00000 0.00000 0.00000 - C 5.58639 0.22378 10.46502 -0.00990 -0.05232 0.00551 83.54527 -33.90035 -354.87498 0.01355 0.00000 0.00000 0.00000 - C 3.48953 1.35098 10.60791 -0.05563 0.04744 -0.00590 920.89189 147.12184 257.44438 -0.01753 0.00000 0.00000 0.00000 - C 4.88153 1.42728 10.41948 -0.01187 -0.00174 0.01602 -128.87883 125.29771 659.76773 0.01060 0.00000 0.00000 0.00000 - C 5.80558 2.27023 -0.49287 -0.02991 0.01239 -0.00727 224.51756 -17.91018 148.12665 -0.01800 0.00000 0.00000 0.00000 - C 0.11970 2.26000 -0.60767 -0.01868 0.00535 0.00025 777.23551 8.37173 1218.68561 -0.00224 0.00000 0.00000 0.00000 - C 6.49652 3.51265 -0.49857 0.01198 -0.01752 -0.01461 -346.48848 -1131.69767 212.38480 0.00486 0.00000 0.00000 0.00000 - C -0.58824 3.49208 -0.50860 -0.01187 0.01109 -0.01134 -345.94614 522.23940 -250.78900 -0.00966 0.00000 0.00000 0.00000 - C 2.68387 2.64047 10.66005 0.04846 -0.03138 -0.01340 -34.97774 -304.57868 -1019.36271 -0.02258 0.00000 0.00000 0.00000 - C 5.57966 2.64736 10.40239 -0.00031 0.01694 0.02289 726.67120 -147.83682 1469.41129 0.00240 0.00000 0.00000 0.00000 - C 3.44892 3.84356 10.62546 0.00220 -0.00751 -0.00528 691.40856 -8.18558 -775.87598 0.01314 0.00000 0.00000 0.00000 - C 4.89405 3.88833 10.52852 -0.02609 -0.00720 -0.00813 -704.27945 -245.61622 93.85825 -0.01802 0.00000 0.00000 0.00000 - C 1.52073 -0.17758 -0.51135 0.01140 -0.00691 -0.00543 578.76423 -451.47236 -326.77157 -0.01776 0.00000 0.00000 0.00000 - C 4.40352 -0.11770 -0.54426 -0.04424 -0.03566 -0.00537 118.45197 705.72591 -714.02889 -0.01388 0.00000 0.00000 0.00000 - C 2.25906 1.05072 -0.48959 -0.03738 -0.01298 -0.01558 -148.25764 812.06727 -414.78447 0.00815 0.00000 0.00000 0.00000 - C 3.65558 1.08194 -0.49952 0.01858 0.00159 0.00036 239.54701 -125.98757 -177.13675 0.01957 0.00000 0.00000 0.00000 - C 6.97317 0.11991 10.53232 0.03445 0.02678 -0.01206 21.80812 -266.07699 835.05090 -0.00107 0.00000 0.00000 0.00000 - C 1.30249 0.20983 10.59784 0.01360 0.00216 0.00752 -21.23514 516.21627 -986.88309 -0.01269 0.00000 0.00000 0.00000 - C 7.66995 1.37761 10.49989 0.01741 -0.01121 0.02127 1123.65634 328.36814 -254.68819 0.00338 0.00000 0.00000 0.00000 - C 0.57181 1.43588 10.64783 0.00292 -0.00699 -0.02405 -186.87496 48.80023 250.96734 -0.01117 0.00000 0.00000 0.00000 - C 1.51456 2.25213 -0.60303 0.03590 0.01678 0.01496 -851.44028 -1250.96869 -534.21674 -0.00283 0.00000 0.00000 0.00000 - C 4.32475 2.32137 -0.48026 0.04311 -0.00628 -0.01205 -551.64225 599.81559 -869.38878 -0.00973 0.00000 0.00000 0.00000 - C 2.26239 3.49309 -0.55942 -0.07893 0.02025 0.00168 58.69265 1118.39417 -176.55157 0.00790 0.00000 0.00000 0.00000 - C 3.61212 3.55029 -0.57134 0.07967 0.00363 0.01536 -496.68163 -16.83318 -1111.00775 0.00685 0.00000 0.00000 0.00000 - C 6.98434 2.60250 10.54176 0.01146 0.00981 -0.02131 -150.59736 442.74605 676.73109 0.00596 0.00000 0.00000 0.00000 - C 1.26526 2.68918 10.58438 0.03176 -0.03975 0.01273 6.75680 536.30121 287.96174 0.01005 0.00000 0.00000 0.00000 - C 7.73113 3.81837 10.55684 -0.04255 0.02470 -0.00477 460.02676 -553.71845 -759.52448 -0.00905 0.00000 0.00000 0.00000 - C 0.60720 3.90546 10.52158 -0.01157 -0.00056 0.01450 -247.44115 -434.97711 559.64109 0.02225 0.00000 0.00000 0.00000 -32 -time= 849.000 (fs) Energy= -186.53640 (Hartree) Temperature= 479.020 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.78947 -0.17638 -0.63049 0.01569 -0.00238 0.02382 -619.85508 454.61404 -12.72954 0.00195 0.00000 0.00000 0.00000 - C 0.07811 -0.17632 -0.53477 0.03904 -0.02020 -0.01190 -835.05465 -1111.82634 834.84421 0.00625 0.00000 0.00000 0.00000 - C 6.51626 1.04050 -0.59365 -0.01997 0.00800 -0.00460 -598.80033 165.32265 746.65838 0.00784 0.00000 0.00000 0.00000 - C -0.60637 1.02514 -0.68666 0.00813 0.02610 0.02923 -132.46739 -433.00802 914.44101 0.00547 0.00000 0.00000 0.00000 - C 2.74944 0.13803 10.64273 -0.00585 0.03002 -0.00621 435.21321 164.64983 -289.85386 0.00713 0.00000 0.00000 0.00000 - C 5.58681 0.22128 10.46170 -0.01138 -0.05045 0.00799 42.59894 -250.20533 -332.04811 0.01059 0.00000 0.00000 0.00000 - C 3.49644 1.35441 10.61024 -0.06410 0.04386 -0.00675 690.90059 343.28578 233.10534 -0.01402 0.00000 0.00000 0.00000 - C 4.87975 1.42846 10.42674 -0.00064 -0.00299 0.01490 -177.94591 118.11807 726.02045 0.01179 0.00000 0.00000 0.00000 - C 5.80659 2.27056 -0.49169 -0.03641 0.01041 -0.00773 100.86559 33.31614 118.09323 -0.01399 0.00000 0.00000 0.00000 - C 0.12670 2.26031 -0.59548 -0.03438 0.00117 -0.00298 700.01256 30.50749 1219.74970 -0.00255 0.00000 0.00000 0.00000 - C 6.49355 3.50061 -0.49705 0.01127 0.00101 -0.01595 -296.96760 -1204.10987 152.02071 0.00250 0.00000 0.00000 0.00000 - C -0.59219 3.49776 -0.51157 -0.01088 -0.00406 -0.00787 -395.03652 568.11994 -297.62479 -0.00716 0.00000 0.00000 0.00000 - C 2.68552 2.63612 10.64930 0.04971 -0.02508 -0.01030 165.40195 -434.31086 -1074.74963 -0.02416 0.00000 0.00000 0.00000 - C 5.58691 2.64658 10.41803 -0.01102 0.01728 0.01991 725.37629 -77.77600 1564.07942 0.00195 0.00000 0.00000 0.00000 - C 3.45592 3.84316 10.61748 -0.00950 -0.00844 -0.00414 700.51553 -39.22408 -797.67885 0.01517 0.00000 0.00000 0.00000 - C 4.88593 3.88557 10.52912 -0.01138 -0.00557 -0.00867 -812.15970 -275.36807 60.27044 -0.01566 0.00000 0.00000 0.00000 - C 1.52699 -0.18238 -0.51485 -0.00010 0.00138 -0.00368 625.91696 -480.04725 -349.17173 -0.01817 0.00000 0.00000 0.00000 - C 4.40288 -0.11212 -0.55162 -0.04598 -0.04116 -0.00453 -64.47042 558.29744 -736.18423 -0.01002 0.00000 0.00000 0.00000 - C 2.25603 1.05831 -0.49439 -0.03062 -0.02657 -0.01476 -302.80902 758.41174 -479.16235 0.00778 0.00000 0.00000 0.00000 - C 3.65875 1.08075 -0.50128 0.01092 0.01031 -0.00119 316.37699 -119.40167 -175.60362 0.01795 0.00000 0.00000 0.00000 - C 6.97481 0.11836 10.54017 0.03639 0.02927 -0.01581 164.24740 -155.36166 785.23744 -0.00518 0.00000 0.00000 0.00000 - C 1.30284 0.21508 10.58829 0.01468 -0.00572 0.01020 34.99506 525.13854 -955.75329 -0.01658 0.00000 0.00000 0.00000 - C 7.68190 1.38043 10.49823 0.00110 -0.01321 0.02329 1195.65308 282.01575 -166.69927 0.00182 0.00000 0.00000 0.00000 - C 0.57007 1.43607 10.64934 0.01103 -0.00375 -0.02500 -174.79793 19.89419 151.57654 -0.00617 0.00000 0.00000 0.00000 - C 1.50753 2.24032 -0.60776 0.04573 0.03638 0.01665 -703.02699 -1181.56976 -472.34950 0.00009 0.00000 0.00000 0.00000 - C 4.32101 2.32711 -0.48945 0.04588 -0.01216 -0.01038 -373.38755 573.84315 -919.16111 -0.01090 0.00000 0.00000 0.00000 - C 2.25972 3.50511 -0.56112 -0.07617 0.00323 -0.00021 -267.66443 1202.10954 -169.55702 0.00690 0.00000 0.00000 0.00000 - C 3.61044 3.55028 -0.58182 0.07782 0.00856 0.01556 -167.29262 -1.81323 -1047.46861 0.00606 0.00000 0.00000 0.00000 - C 6.98331 2.60734 10.54765 0.01946 0.00134 -0.02188 -103.23166 483.29438 588.63799 0.00654 0.00000 0.00000 0.00000 - C 1.26664 2.69290 10.58778 0.03296 -0.04562 0.01182 138.06868 371.94828 340.64857 0.00924 0.00000 0.00000 0.00000 - C 7.73397 3.81386 10.54905 -0.04727 0.03062 -0.00032 284.12161 -451.57576 -779.22683 -0.00490 0.00000 0.00000 0.00000 - C 0.60425 3.90108 10.52778 -0.00413 0.00840 0.01112 -295.29661 -437.28908 619.63893 0.02244 0.00000 0.00000 0.00000 -32 -time= 850.000 (fs) Energy= -186.53487 (Hartree) Temperature= 470.546 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.78392 -0.17193 -0.62964 0.02088 -0.01092 0.02379 -554.97326 444.78757 85.79333 -0.00102 0.00000 0.00000 0.00000 - C 0.07137 -0.18828 -0.52691 0.04599 -0.00436 -0.01435 -673.65571 -1195.35110 785.67769 0.00659 0.00000 0.00000 0.00000 - C 6.50945 1.04248 -0.58638 -0.01227 0.00417 -0.00537 -681.37037 198.39092 727.69126 0.00852 0.00000 0.00000 0.00000 - C -0.60736 1.02189 -0.67631 0.00684 0.02680 0.03026 -98.84305 -325.11091 1035.34833 0.00072 0.00000 0.00000 0.00000 - C 2.75355 0.14092 10.63958 -0.00747 0.02779 -0.00714 411.00569 288.78988 -315.46184 0.00312 0.00000 0.00000 0.00000 - C 5.58677 0.21669 10.45871 -0.01203 -0.04558 0.01033 -4.46546 -458.77680 -298.97354 0.00700 0.00000 0.00000 0.00000 - C 3.50070 1.35966 10.61230 -0.06899 0.03890 -0.00774 425.85424 524.62834 205.22782 -0.00985 0.00000 0.00000 0.00000 - C 4.87795 1.42952 10.43462 0.00998 -0.00474 0.01390 -180.59783 105.74220 787.66706 0.01199 0.00000 0.00000 0.00000 - C 5.80609 2.27133 -0.49082 -0.04110 0.00765 -0.00829 -49.69467 76.36909 86.18399 -0.00943 0.00000 0.00000 0.00000 - C 0.13228 2.26066 -0.58340 -0.04744 -0.00248 -0.00589 557.85857 35.36578 1207.46459 -0.00291 0.00000 0.00000 0.00000 - C 6.49105 3.48861 -0.49619 0.01034 0.01940 -0.01694 -250.36132 -1199.95045 86.11196 0.00034 0.00000 0.00000 0.00000 - C -0.59659 3.50328 -0.51488 -0.00974 -0.01967 -0.00454 -440.02652 551.35176 -330.12476 -0.00421 0.00000 0.00000 0.00000 - C 2.68923 2.63074 10.63813 0.04847 -0.01776 -0.00702 370.92239 -537.99493 -1117.27973 -0.02468 0.00000 0.00000 0.00000 - C 5.59371 2.64652 10.43449 -0.02117 0.01590 0.01658 679.81582 -6.33345 1646.43375 0.00151 0.00000 0.00000 0.00000 - C 3.46254 3.84242 10.60934 -0.02154 -0.00807 -0.00310 661.22997 -74.10908 -814.74250 0.01641 0.00000 0.00000 0.00000 - C 4.87734 3.88259 10.52937 0.00401 -0.00416 -0.00889 -859.23041 -298.38932 24.48623 -0.01219 0.00000 0.00000 0.00000 - C 1.53325 -0.18712 -0.51849 -0.01247 0.01034 -0.00190 625.48819 -474.34482 -364.34249 -0.01689 0.00000 0.00000 0.00000 - C 4.40033 -0.10824 -0.55917 -0.04454 -0.04518 -0.00361 -254.55971 388.13414 -754.86024 -0.00561 0.00000 0.00000 0.00000 - C 2.25173 1.06479 -0.49979 -0.02059 -0.03856 -0.01357 -429.40390 648.55200 -540.13719 0.00672 0.00000 0.00000 0.00000 - C 3.66236 1.07998 -0.50308 0.00157 0.01785 -0.00288 361.52191 -76.76138 -180.48158 0.01532 0.00000 0.00000 0.00000 - C 6.97796 0.11801 10.54737 0.03532 0.03047 -0.01931 314.69537 -34.34389 719.92887 -0.00883 0.00000 0.00000 0.00000 - C 1.30380 0.22010 10.57915 0.01508 -0.01351 0.01273 95.70176 501.48058 -913.51904 -0.01975 0.00000 0.00000 0.00000 - C 7.69391 1.38271 10.49752 -0.01501 -0.01380 0.02469 1200.20187 227.39709 -70.35463 0.00046 0.00000 0.00000 0.00000 - C 0.56877 1.43612 10.64983 0.01981 -0.00090 -0.02530 -129.20878 4.38917 48.27166 -0.00070 0.00000 0.00000 0.00000 - C 1.50239 2.23000 -0.61179 0.05079 0.05379 0.01778 -513.94545 -1031.13578 -403.45138 0.00331 0.00000 0.00000 0.00000 - C 4.31917 2.33235 -0.49907 0.04705 -0.01744 -0.00845 -183.68020 523.55767 -962.02923 -0.01107 0.00000 0.00000 0.00000 - C 2.25389 3.51727 -0.56282 -0.06407 -0.01397 -0.00217 -582.60911 1215.47232 -170.38262 0.00561 0.00000 0.00000 0.00000 - C 3.61199 3.55061 -0.59165 0.06875 0.01253 0.01557 154.46136 33.58998 -983.08642 0.00401 0.00000 0.00000 0.00000 - C 6.98308 2.61223 10.55263 0.02595 -0.00665 -0.02206 -22.79039 488.82872 498.20885 0.00673 0.00000 0.00000 0.00000 - C 1.26939 2.69474 10.59168 0.03288 -0.04871 0.01055 274.35449 183.33383 389.56521 0.00783 0.00000 0.00000 0.00000 - C 7.73486 3.81061 10.54124 -0.04875 0.03556 0.00389 88.66842 -324.98814 -780.51173 -0.00051 0.00000 0.00000 0.00000 - C 0.60112 3.89706 10.53443 0.00351 0.01523 0.00778 -312.36391 -402.57098 665.67832 0.02146 0.00000 0.00000 0.00000 -32 -time= 851.000 (fs) Energy= -186.53336 (Hartree) Temperature= 459.957 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77924 -0.16793 -0.62779 0.02384 -0.01826 0.02333 -468.65462 399.65984 184.25504 -0.00390 0.00000 0.00000 0.00000 - C 0.06653 -0.20041 -0.51965 0.05039 0.01258 -0.01647 -483.52009 -1213.34705 726.42846 0.00622 0.00000 0.00000 0.00000 - C 6.50213 1.04464 -0.57932 -0.00441 0.00037 -0.00578 -732.12694 215.64861 705.57211 0.00879 0.00000 0.00000 0.00000 - C -0.60806 1.01975 -0.66470 0.00515 0.02563 0.03079 -70.58325 -214.29112 1160.55191 -0.00394 0.00000 0.00000 0.00000 - C 2.75735 0.14496 10.63613 -0.00919 0.02419 -0.00802 380.10281 403.69110 -344.88081 -0.00103 0.00000 0.00000 0.00000 - C 5.58623 0.21022 10.45615 -0.01163 -0.03818 0.01256 -54.19442 -647.23380 -256.19627 0.00300 0.00000 0.00000 0.00000 - C 3.50211 1.36651 10.61403 -0.06947 0.03252 -0.00895 140.62442 685.45749 173.32571 -0.00530 0.00000 0.00000 0.00000 - C 4.87655 1.43038 10.44307 0.01866 -0.00684 0.01316 -139.33214 86.15467 845.20174 0.01117 0.00000 0.00000 0.00000 - C 5.80389 2.27241 -0.49030 -0.04358 0.00444 -0.00893 -219.61728 107.99589 52.00304 -0.00463 0.00000 0.00000 0.00000 - C 0.13589 2.26091 -0.57157 -0.05645 -0.00555 -0.00849 361.71751 25.12000 1183.20378 -0.00331 0.00000 0.00000 0.00000 - C 6.48897 3.47741 -0.49602 0.00914 0.03641 -0.01750 -207.63183 -1119.72891 16.17166 -0.00154 0.00000 0.00000 0.00000 - C -0.60139 3.50798 -0.51836 -0.00842 -0.03436 -0.00138 -480.30531 470.01731 -348.80283 -0.00091 0.00000 0.00000 0.00000 - C 2.69494 2.62463 10.62666 0.04463 -0.00957 -0.00365 571.33325 -611.39680 -1146.21900 -0.02396 0.00000 0.00000 0.00000 - C 5.59963 2.64711 10.45164 -0.02966 0.01301 0.01316 592.30103 59.42263 1715.08349 0.00111 0.00000 0.00000 0.00000 - C 3.46826 3.84135 10.60106 -0.03288 -0.00647 -0.00213 572.17996 -107.46358 -827.48455 0.01673 0.00000 0.00000 0.00000 - C 4.86891 3.87943 10.52925 0.01898 -0.00293 -0.00873 -842.67165 -315.56950 -12.17173 -0.00785 0.00000 0.00000 0.00000 - C 1.53899 -0.19144 -0.52221 -0.02518 0.01972 -0.00016 573.91228 -431.57121 -372.11577 -0.01401 0.00000 0.00000 0.00000 - C 4.39594 -0.10622 -0.56687 -0.04011 -0.04729 -0.00261 -438.71823 201.33015 -769.69093 -0.00106 0.00000 0.00000 0.00000 - C 2.24659 1.06969 -0.50575 -0.00876 -0.04790 -0.01214 -514.54678 489.11815 -596.15982 0.00522 0.00000 0.00000 0.00000 - C 3.66604 1.07995 -0.50501 -0.00833 0.02352 -0.00469 368.02148 -2.93145 -192.29117 0.01197 0.00000 0.00000 0.00000 - C 6.98257 0.11893 10.55377 0.03128 0.03044 -0.02244 460.73761 91.66107 640.18760 -0.01183 0.00000 0.00000 0.00000 - C 1.30538 0.22455 10.57054 0.01492 -0.02061 0.01510 158.04421 445.63937 -860.79221 -0.02199 0.00000 0.00000 0.00000 - C 7.70529 1.38441 10.49784 -0.02977 -0.01324 0.02548 1138.12024 170.33946 31.79613 -0.00063 0.00000 0.00000 0.00000 - C 0.56830 1.43612 10.64926 0.02846 0.00129 -0.02503 -47.31927 0.68693 -56.24133 0.00489 0.00000 0.00000 0.00000 - C 1.49935 2.22192 -0.61509 0.05082 0.06829 0.01848 -303.94380 -808.74222 -329.86684 0.00613 0.00000 0.00000 0.00000 - C 4.31928 2.33686 -0.50904 0.04646 -0.02173 -0.00635 10.86197 451.46496 -996.88971 -0.01033 0.00000 0.00000 0.00000 - C 2.24542 3.52885 -0.56461 -0.04473 -0.03126 -0.00413 -847.52884 1157.71578 -179.25703 0.00425 0.00000 0.00000 0.00000 - C 3.61637 3.55147 -0.60084 0.05412 0.01535 0.01551 438.71562 85.42484 -918.62671 0.00103 0.00000 0.00000 0.00000 - C 6.98392 2.61684 10.55670 0.03010 -0.01372 -0.02192 84.49538 461.33432 407.07340 0.00660 0.00000 0.00000 0.00000 - C 1.27349 2.69456 10.59601 0.03137 -0.04867 0.00893 410.29304 -18.06449 433.24882 0.00588 0.00000 0.00000 0.00000 - C 7.73373 3.80883 10.53360 -0.04647 0.03935 0.00781 -112.91617 -177.95077 -764.33642 0.00390 0.00000 0.00000 0.00000 - C 0.59815 3.89366 10.54141 0.01073 0.01937 0.00452 -297.85020 -339.59167 697.92026 0.01930 0.00000 0.00000 0.00000 -32 -time= 852.000 (fs) Energy= -186.53259 (Hartree) Temperature= 451.861 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77554 -0.16469 -0.62498 0.02449 -0.02404 0.02243 -370.09621 324.18266 280.80026 -0.00649 0.00000 0.00000 0.00000 - C 0.06378 -0.21202 -0.51306 0.05203 0.02896 -0.01814 -275.20180 -1161.32045 658.40930 0.00508 0.00000 0.00000 0.00000 - C 6.49462 1.04681 -0.57250 0.00305 -0.00314 -0.00587 -750.36950 217.18095 681.75743 0.00865 0.00000 0.00000 0.00000 - C -0.60855 1.01866 -0.65182 0.00317 0.02287 0.03072 -49.27279 -108.32928 1287.93668 -0.00802 0.00000 0.00000 0.00000 - C 2.76077 0.14999 10.63235 -0.01107 0.01946 -0.00881 342.10639 503.72131 -377.94859 -0.00508 0.00000 0.00000 0.00000 - C 5.58521 0.20217 10.45410 -0.01008 -0.02866 0.01465 -102.29381 -805.06726 -204.16734 -0.00112 0.00000 0.00000 0.00000 - C 3.50064 1.37471 10.61539 -0.06485 0.02462 -0.01036 -146.58952 819.94149 136.40801 -0.00059 0.00000 0.00000 0.00000 - C 4.87593 1.43096 10.45207 0.02444 -0.00918 0.01265 -62.16656 57.88898 899.70911 0.00932 0.00000 0.00000 0.00000 - C 5.79989 2.27367 -0.49015 -0.04340 0.00123 -0.00961 -399.80445 126.37862 15.16102 0.00009 0.00000 0.00000 0.00000 - C 0.13718 2.26093 -0.56009 -0.06057 -0.00800 -0.01084 128.32144 2.16956 1148.17808 -0.00367 0.00000 0.00000 0.00000 - C 6.48727 3.46772 -0.49659 0.00744 0.05080 -0.01763 -169.86304 -969.15913 -56.08280 -0.00307 0.00000 0.00000 0.00000 - C -0.60654 3.51126 -0.52191 -0.00667 -0.04659 0.00148 -515.11319 327.97581 -354.41589 0.00251 0.00000 0.00000 0.00000 - C 2.70250 2.61812 10.61505 0.03806 -0.00054 -0.00025 755.86154 -650.94755 -1161.21236 -0.02191 0.00000 0.00000 0.00000 - C 5.60433 2.64824 10.46934 -0.03561 0.00881 0.00968 469.66171 113.21946 1769.58685 0.00078 0.00000 0.00000 0.00000 - C 3.47262 3.84001 10.59270 -0.04241 -0.00379 -0.00134 436.21860 -134.20747 -836.21172 0.01602 0.00000 0.00000 0.00000 - C 4.86127 3.87616 10.52876 0.03222 -0.00192 -0.00824 -764.18320 -327.69073 -48.16983 -0.00295 0.00000 0.00000 0.00000 - C 1.54368 -0.19494 -0.52594 -0.03737 0.02882 0.00142 469.79543 -350.01444 -372.68095 -0.00981 0.00000 0.00000 0.00000 - C 4.38990 -0.10617 -0.57467 -0.03299 -0.04698 -0.00153 -604.54640 5.81822 -780.41365 0.00331 0.00000 0.00000 0.00000 - C 2.24108 1.07260 -0.51221 0.00330 -0.05354 -0.01057 -550.76249 291.09920 -646.27207 0.00358 0.00000 0.00000 0.00000 - C 3.66938 1.08089 -0.50712 -0.01769 0.02658 -0.00661 333.59618 94.33513 -211.57594 0.00816 0.00000 0.00000 0.00000 - C 6.98847 0.12111 10.55925 0.02457 0.02928 -0.02513 590.06061 217.52352 547.48289 -0.01402 0.00000 0.00000 0.00000 - C 1.30758 0.22816 10.56256 0.01425 -0.02662 0.01725 219.72773 360.42966 -798.28529 -0.02316 0.00000 0.00000 0.00000 - C 7.71544 1.38557 10.49921 -0.04190 -0.01163 0.02574 1015.03808 115.61283 137.25093 -0.00145 0.00000 0.00000 0.00000 - C 0.56900 1.43619 10.64767 0.03603 0.00260 -0.02431 70.35811 6.05105 -159.65403 0.01022 0.00000 0.00000 0.00000 - C 1.49841 2.21665 -0.61762 0.04625 0.07906 0.01897 -93.83217 -526.39383 -253.36584 0.00797 0.00000 0.00000 0.00000 - C 4.32131 2.34048 -0.51927 0.04390 -0.02473 -0.00416 202.94403 361.63823 -1023.05101 -0.00888 0.00000 0.00000 0.00000 - C 2.23509 3.53913 -0.56658 -0.02126 -0.04802 -0.00607 -1032.47346 1028.47307 -196.25599 0.00299 0.00000 0.00000 0.00000 - C 3.62300 3.55295 -0.60938 0.03617 0.01663 0.01533 662.47093 148.89140 -854.42646 -0.00240 0.00000 0.00000 0.00000 - C 6.98601 2.62088 10.55986 0.03132 -0.01942 -0.02140 208.92778 404.60738 316.53598 0.00621 0.00000 0.00000 0.00000 - C 1.27889 2.69236 10.60071 0.02847 -0.04554 0.00694 540.00460 -219.26927 470.24822 0.00351 0.00000 0.00000 0.00000 - C 7.73068 3.80867 10.52628 -0.04041 0.04175 0.01136 -305.05090 -15.24349 -731.95075 0.00816 0.00000 0.00000 0.00000 - C 0.59561 3.89107 10.54858 0.01706 0.02070 0.00139 -253.47366 -259.49563 716.67576 0.01607 0.00000 0.00000 0.00000 -32 -time= 853.000 (fs) Energy= -186.53328 (Hartree) Temperature= 451.134 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77285 -0.16244 -0.62125 0.02311 -0.02822 0.02106 -268.83131 224.79480 373.65858 -0.00864 0.00000 0.00000 0.00000 - C 0.06318 -0.22244 -0.50723 0.05073 0.04303 -0.01929 -60.08773 -1041.56298 583.51301 0.00316 0.00000 0.00000 0.00000 - C 6.48725 1.04885 -0.56593 0.00964 -0.00618 -0.00562 -737.74220 204.20534 657.60335 0.00810 0.00000 0.00000 0.00000 - C -0.60892 1.01853 -0.63767 0.00102 0.01893 0.02995 -36.14549 -13.74407 1415.04122 -0.01110 0.00000 0.00000 0.00000 - C 2.76373 0.15584 10.62821 -0.01308 0.01383 -0.00952 296.33415 584.20825 -414.25630 -0.00881 0.00000 0.00000 0.00000 - C 5.58377 0.19293 10.45267 -0.00738 -0.01763 0.01654 -143.94288 -923.53922 -143.49646 -0.00511 0.00000 0.00000 0.00000 - C 3.49649 1.38393 10.61633 -0.05513 0.01502 -0.01183 -414.70897 921.73600 93.69003 0.00410 0.00000 0.00000 0.00000 - C 4.87632 1.43116 10.46159 0.02678 -0.01156 0.01236 38.87258 19.97090 952.10341 0.00656 0.00000 0.00000 0.00000 - C 5.79410 2.27499 -0.49040 -0.04019 -0.00155 -0.01030 -579.24188 131.50247 -24.48398 0.00447 0.00000 0.00000 0.00000 - C 0.13595 2.26062 -0.54905 -0.05959 -0.00969 -0.01298 -122.09474 -30.86773 1103.46515 -0.00381 0.00000 0.00000 0.00000 - C 6.48588 3.46013 -0.49787 0.00507 0.06170 -0.01729 -139.08558 -759.09442 -128.87256 -0.00426 0.00000 0.00000 0.00000 - C -0.61197 3.51261 -0.52539 -0.00416 -0.05490 0.00407 -542.67986 135.38862 -348.17453 0.00569 0.00000 0.00000 0.00000 - C 2.71164 2.61159 10.60343 0.02890 0.00942 0.00308 913.24634 -653.15424 -1162.12900 -0.01853 0.00000 0.00000 0.00000 - C 5.60756 2.64974 10.48743 -0.03833 0.00364 0.00615 322.45479 149.66347 1809.73365 0.00055 0.00000 0.00000 0.00000 - C 3.47523 3.83851 10.58428 -0.04885 -0.00019 -0.00064 260.86882 -149.84969 -841.63926 0.01422 0.00000 0.00000 0.00000 - C 4.85496 3.87280 10.52794 0.04236 -0.00112 -0.00733 -630.97294 -335.61088 -82.13906 0.00213 0.00000 0.00000 0.00000 - C 1.54684 -0.19724 -0.52960 -0.04795 0.03645 0.00283 315.28323 -230.81746 -366.68453 -0.00472 0.00000 0.00000 0.00000 - C 4.38249 -0.10805 -0.58254 -0.02382 -0.04379 -0.00026 -740.91910 -188.41476 -786.62343 0.00727 0.00000 0.00000 0.00000 - C 2.23571 1.07329 -0.51911 0.01408 -0.05455 -0.00899 -537.09656 69.77445 -689.87918 0.00199 0.00000 0.00000 0.00000 - C 3.67198 1.08294 -0.50951 -0.02553 0.02662 -0.00864 260.45011 204.26788 -238.78475 0.00414 0.00000 0.00000 0.00000 - C 6.99538 0.12449 10.56368 0.01567 0.02712 -0.02722 691.67010 338.58405 443.68875 -0.01526 0.00000 0.00000 0.00000 - C 1.31037 0.23066 10.55529 0.01307 -0.03120 0.01908 278.64536 250.36879 -726.86795 -0.02317 0.00000 0.00000 0.00000 - C 7.72386 1.38624 10.50165 -0.05026 -0.00911 0.02549 841.80780 67.54118 243.79346 -0.00206 0.00000 0.00000 0.00000 - C 0.57120 1.43635 10.64507 0.04147 0.00287 -0.02323 219.35260 16.81314 -260.03860 0.01493 0.00000 0.00000 0.00000 - C 1.49938 2.21466 -0.61937 0.03815 0.08533 0.01944 97.39244 -199.48540 -174.81958 0.00848 0.00000 0.00000 0.00000 - C 4.32516 2.34307 -0.52967 0.03916 -0.02629 -0.00197 384.43894 259.41766 -1040.12323 -0.00695 0.00000 0.00000 0.00000 - C 2.22389 3.54743 -0.56879 0.00297 -0.06289 -0.00782 -1120.38127 829.95865 -221.22984 0.00186 0.00000 0.00000 0.00000 - C 3.63112 3.55513 -0.61729 0.01717 0.01593 0.01507 812.01311 217.68082 -790.92078 -0.00569 0.00000 0.00000 0.00000 - C 6.98940 2.62413 10.56215 0.02929 -0.02344 -0.02050 338.42526 324.32663 228.17132 0.00562 0.00000 0.00000 0.00000 - C 1.28547 2.68829 10.60570 0.02440 -0.03963 0.00466 657.74023 -407.55180 499.04365 0.00088 0.00000 0.00000 0.00000 - C 7.72596 3.81025 10.51943 -0.03091 0.04243 0.01450 -472.13185 157.37695 -684.88778 0.01205 0.00000 0.00000 0.00000 - C 0.59378 3.88933 10.55581 0.02208 0.01952 -0.00161 -182.93350 -173.88738 722.54523 0.01190 0.00000 0.00000 0.00000 -32 -time= 854.000 (fs) Energy= -186.53580 (Hartree) Temperature= 461.589 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77111 -0.16136 -0.61664 0.02013 -0.03065 0.01927 -173.28443 108.13880 460.85061 -0.01024 0.00000 0.00000 0.00000 - C 0.06468 -0.23107 -0.50219 0.04631 0.05335 -0.01989 149.67956 -863.65659 503.83812 0.00063 0.00000 0.00000 0.00000 - C 6.48027 1.05064 -0.55958 0.01493 -0.00860 -0.00505 -697.88164 178.67563 634.47752 0.00713 0.00000 0.00000 0.00000 - C -0.60923 1.01917 -0.62228 -0.00124 0.01414 0.02852 -31.93847 64.54777 1538.98772 -0.01295 0.00000 0.00000 0.00000 - C 2.76616 0.16225 10.62367 -0.01509 0.00766 -0.01012 242.26033 641.41471 -453.52543 -0.01205 0.00000 0.00000 0.00000 - C 5.58202 0.18297 10.45192 -0.00371 -0.00566 0.01820 -174.45181 -996.42054 -75.02218 -0.00871 0.00000 0.00000 0.00000 - C 3.49007 1.39377 10.61678 -0.04067 0.00367 -0.01326 -642.64927 983.84826 44.86608 0.00856 0.00000 0.00000 0.00000 - C 4.87782 1.43088 10.47162 0.02560 -0.01378 0.01219 149.58938 -27.81777 1003.31618 0.00309 0.00000 0.00000 0.00000 - C 5.78665 2.27624 -0.49107 -0.03362 -0.00356 -0.01093 -745.41907 125.10484 -66.95339 0.00833 0.00000 0.00000 0.00000 - C 0.13227 2.25992 -0.53855 -0.05401 -0.01047 -0.01489 -368.45313 -70.90810 1049.91456 -0.00354 0.00000 0.00000 0.00000 - C 6.48470 3.45509 -0.49988 0.00189 0.06845 -0.01652 -118.10776 -503.96480 -200.25581 -0.00511 0.00000 0.00000 0.00000 - C -0.61757 3.51170 -0.52870 -0.00058 -0.05830 0.00636 -559.86588 -91.58965 -331.23614 0.00830 0.00000 0.00000 0.00000 - C 2.72196 2.60545 10.59194 0.01735 0.02013 0.00623 1032.73262 -614.20588 -1149.31674 -0.01390 0.00000 0.00000 0.00000 - C 5.60920 2.65139 10.50579 -0.03759 -0.00220 0.00252 163.97607 164.72632 1835.27004 0.00044 0.00000 0.00000 0.00000 - C 3.47582 3.83700 10.57584 -0.05119 0.00409 -0.00008 58.91840 -150.62463 -844.17524 0.01133 0.00000 0.00000 0.00000 - C 4.85040 3.86940 10.52682 0.04828 -0.00047 -0.00607 -455.83052 -340.24103 -112.36066 0.00702 0.00000 0.00000 0.00000 - C 1.54801 -0.19805 -0.53315 -0.05562 0.04109 0.00392 117.05654 -80.09158 -354.88499 0.00075 0.00000 0.00000 0.00000 - C 4.37410 -0.11174 -0.59041 -0.01325 -0.03742 0.00123 -839.37729 -369.45644 -787.60045 0.01067 0.00000 0.00000 0.00000 - C 2.23092 1.07174 -0.52638 0.02233 -0.05037 -0.00749 -478.87089 -155.76524 -726.96150 0.00058 0.00000 0.00000 0.00000 - C 3.67353 1.08608 -0.51225 -0.03125 0.02348 -0.01069 154.92083 314.34969 -274.39255 0.00012 0.00000 0.00000 0.00000 - C 7.00295 0.12900 10.56699 0.00518 0.02406 -0.02866 756.46303 450.72464 331.22761 -0.01540 0.00000 0.00000 0.00000 - C 1.31369 0.23188 10.54881 0.01146 -0.03416 0.02059 332.67337 121.38961 -647.88735 -0.02197 0.00000 0.00000 0.00000 - C 7.73020 1.38654 10.50514 -0.05400 -0.00584 0.02481 634.02787 29.87562 349.29797 -0.00255 0.00000 0.00000 0.00000 - C 0.57511 1.43664 10.64151 0.04392 0.00203 -0.02197 390.82561 28.68511 -355.99567 0.01867 0.00000 0.00000 0.00000 - C 1.50193 2.21619 -0.62031 0.02791 0.08625 0.01994 255.12960 153.31273 -94.32790 0.00759 0.00000 0.00000 0.00000 - C 4.33062 2.34458 -0.54015 0.03199 -0.02628 0.00011 546.34655 150.71632 -1048.18693 -0.00471 0.00000 0.00000 0.00000 - C 2.21281 3.55313 -0.57132 0.02499 -0.07395 -0.00926 -1108.08527 569.96536 -253.48130 0.00081 0.00000 0.00000 0.00000 - C 3.63995 3.55797 -0.62457 -0.00115 0.01283 0.01467 883.01275 283.57460 -728.50747 -0.00837 0.00000 0.00000 0.00000 - C 6.99399 2.62640 10.56358 0.02429 -0.02552 -0.01916 459.53661 227.42518 143.51416 0.00488 0.00000 0.00000 0.00000 - C 1.29305 2.68257 10.61089 0.01944 -0.03151 0.00211 758.63103 -571.38157 518.39850 -0.00180 0.00000 0.00000 0.00000 - C 7.71996 3.81358 10.51318 -0.01868 0.04119 0.01720 -599.93535 332.82639 -624.85505 0.01537 0.00000 0.00000 0.00000 - C 0.59287 3.88840 10.56296 0.02558 0.01630 -0.00443 -91.62936 -93.17773 715.96768 0.00703 0.00000 0.00000 0.00000 -32 -time= 855.000 (fs) Energy= -186.53998 (Hartree) Temperature= 484.090 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77021 -0.16155 -0.61123 0.01608 -0.03127 0.01706 -90.04448 -18.59824 540.60789 -0.01121 0.00000 0.00000 0.00000 - C 0.06809 -0.23750 -0.49797 0.03874 0.05911 -0.02000 341.14857 -643.08925 421.67781 -0.00225 0.00000 0.00000 0.00000 - C 6.47391 1.05207 -0.55345 0.01879 -0.01038 -0.00420 -636.13793 143.10490 613.68244 0.00569 0.00000 0.00000 0.00000 - C -0.60961 1.02040 -0.60571 -0.00356 0.00880 0.02645 -37.05461 123.00433 1656.97278 -0.01353 0.00000 0.00000 0.00000 - C 2.76795 0.16898 10.61872 -0.01692 0.00117 -0.01056 179.89643 673.07973 -495.30503 -0.01461 0.00000 0.00000 0.00000 - C 5.58012 0.17277 10.45192 0.00065 0.00657 0.01958 -189.79381 -1019.81582 0.31128 -0.01175 0.00000 0.00000 0.00000 - C 3.48196 1.40376 10.61668 -0.02251 -0.00927 -0.01445 -810.78090 999.03715 -9.87487 0.01259 0.00000 0.00000 0.00000 - C 4.88037 1.43003 10.48216 0.02136 -0.01563 0.01199 255.44891 -84.79107 1053.80562 -0.00079 0.00000 0.00000 0.00000 - C 5.77780 2.27734 -0.49219 -0.02362 -0.00458 -0.01147 -884.42271 110.40457 -112.06884 0.01159 0.00000 0.00000 0.00000 - C 0.12635 2.25877 -0.52867 -0.04474 -0.01018 -0.01652 -591.74681 -114.18181 988.42298 -0.00273 0.00000 0.00000 0.00000 - C 6.48360 3.45288 -0.50256 -0.00206 0.07070 -0.01533 -110.29430 -220.96509 -268.47270 -0.00566 0.00000 0.00000 0.00000 - C -0.62319 3.50837 -0.53175 0.00411 -0.05629 0.00839 -562.24294 -332.62988 -304.86196 0.01005 0.00000 0.00000 0.00000 - C 2.73301 2.60014 10.58070 0.00391 0.03137 0.00914 1104.45772 -530.97305 -1123.46409 -0.00821 0.00000 0.00000 0.00000 - C 5.60928 2.65294 10.52425 -0.03356 -0.00832 -0.00132 8.58626 155.63607 1845.78789 0.00048 0.00000 0.00000 0.00000 - C 3.47429 3.83567 10.56740 -0.04890 0.00889 0.00036 -152.72572 -133.69424 -844.42629 0.00749 0.00000 0.00000 0.00000 - C 4.84784 3.86598 10.52545 0.04943 -0.00006 -0.00451 -256.19923 -342.19686 -137.37721 0.01134 0.00000 0.00000 0.00000 - C 1.54688 -0.19715 -0.53654 -0.05918 0.04131 0.00462 -112.89138 89.81364 -338.60846 0.00599 0.00000 0.00000 0.00000 - C 4.36515 -0.11699 -0.59824 -0.00206 -0.02794 0.00302 -894.15252 -524.16565 -782.41698 0.01342 0.00000 0.00000 0.00000 - C 2.22706 1.06810 -0.53396 0.02740 -0.04108 -0.00609 -386.52957 -364.02077 -757.86616 -0.00056 0.00000 0.00000 0.00000 - C 3.67379 1.09019 -0.51544 -0.03447 0.01738 -0.01277 25.73648 411.43185 -318.52700 -0.00371 0.00000 0.00000 0.00000 - C 7.01073 0.13450 10.56912 -0.00620 0.02020 -0.02937 777.87354 550.22220 212.79648 -0.01441 0.00000 0.00000 0.00000 - C 1.31749 0.23168 10.54319 0.00943 -0.03542 0.02167 380.05798 -19.84474 -562.67675 -0.01962 0.00000 0.00000 0.00000 - C 7.73430 1.38660 10.50966 -0.05267 -0.00187 0.02371 410.78554 5.74646 451.94660 -0.00296 0.00000 0.00000 0.00000 - C 0.58083 1.43701 10.63704 0.04282 0.00009 -0.02048 572.44011 37.08694 -446.74026 0.02122 0.00000 0.00000 0.00000 - C 1.50564 2.22129 -0.62043 0.01696 0.08135 0.02045 370.52006 509.91368 -11.79006 0.00556 0.00000 0.00000 0.00000 - C 4.33741 2.34500 -0.55063 0.02233 -0.02480 0.00195 678.63316 42.04708 -1047.65485 -0.00229 0.00000 0.00000 0.00000 - C 2.20276 3.55577 -0.57424 0.04268 -0.07924 -0.01026 -1004.75152 264.21885 -291.70828 -0.00028 0.00000 0.00000 0.00000 - C 3.64873 3.56133 -0.63125 -0.01773 0.00705 0.01406 878.26038 336.60274 -667.76009 -0.01009 0.00000 0.00000 0.00000 - C 6.99959 2.62762 10.56422 0.01680 -0.02544 -0.01737 559.97457 121.92960 64.35778 0.00402 0.00000 0.00000 0.00000 - C 1.30144 2.67556 10.61616 0.01395 -0.02186 -0.00068 839.00578 -701.65247 527.19333 -0.00439 0.00000 0.00000 0.00000 - C 7.71319 3.81861 10.50765 -0.00478 0.03781 0.01943 -677.17859 503.11768 -553.67599 0.01788 0.00000 0.00000 0.00000 - C 0.59301 3.88814 10.56994 0.02741 0.01173 -0.00709 14.12151 -25.77855 697.71298 0.00174 0.00000 0.00000 0.00000 -32 -time= 856.000 (fs) Energy= -186.54490 (Hartree) Temperature= 515.005 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.76998 -0.16303 -0.60512 0.01145 -0.03006 0.01449 -23.56463 -147.89489 611.21004 -0.01152 0.00000 0.00000 0.00000 - C 0.07310 -0.24149 -0.49458 0.02836 0.06016 -0.01958 501.34746 -398.70536 339.06489 -0.00509 0.00000 0.00000 0.00000 - C 6.46832 1.05307 -0.54748 0.02115 -0.01147 -0.00310 -558.44381 100.21609 596.37779 0.00377 0.00000 0.00000 0.00000 - C -0.61012 1.02200 -0.58805 -0.00585 0.00317 0.02371 -51.74163 159.40414 1766.39104 -0.01301 0.00000 0.00000 0.00000 - C 2.76905 0.17576 10.61333 -0.01832 -0.00534 -0.01081 109.93633 677.93488 -538.88009 -0.01639 0.00000 0.00000 0.00000 - C 5.57825 0.16284 10.45274 0.00542 0.01845 0.02059 -187.08255 -992.63821 81.33874 -0.01411 0.00000 0.00000 0.00000 - C 3.47292 1.41337 10.61598 -0.00226 -0.02322 -0.01527 -903.83905 960.72125 -69.55648 0.01598 0.00000 0.00000 0.00000 - C 4.88381 1.42854 10.49319 0.01486 -0.01701 0.01163 343.76606 -149.39032 1103.46489 -0.00474 0.00000 0.00000 0.00000 - C 5.76798 2.27826 -0.49378 -0.01043 -0.00471 -0.01184 -982.04383 91.46928 -159.42870 0.01425 0.00000 0.00000 0.00000 - C 0.11859 2.25721 -0.51947 -0.03297 -0.00877 -0.01777 -776.72228 -156.27330 920.19974 -0.00139 0.00000 0.00000 0.00000 - C 6.48241 3.45359 -0.50588 -0.00644 0.06851 -0.01378 -118.81405 71.35557 -331.79255 -0.00592 0.00000 0.00000 0.00000 - C -0.62864 3.50272 -0.53445 0.00959 -0.04912 0.01017 -545.23151 -565.35276 -270.09056 0.01081 0.00000 0.00000 0.00000 - C 2.74421 2.59612 10.56985 -0.01059 0.04251 0.01174 1120.65233 -401.24950 -1085.57771 -0.00171 0.00000 0.00000 0.00000 - C 5.60798 2.65416 10.54265 -0.02684 -0.01437 -0.00525 -130.17192 121.23725 1840.42239 0.00066 0.00000 0.00000 0.00000 - C 3.47074 3.83470 10.55897 -0.04211 0.01396 0.00077 -354.86801 -96.94023 -842.84103 0.00296 0.00000 0.00000 0.00000 - C 4.84732 3.86255 10.52389 0.04582 0.00028 -0.00277 -51.83243 -342.42276 -155.96041 0.01477 0.00000 0.00000 0.00000 - C 1.54330 -0.19454 -0.53973 -0.05780 0.03633 0.00493 -357.56221 260.62297 -319.41677 0.01046 0.00000 0.00000 0.00000 - C 4.35613 -0.12338 -0.60594 0.00911 -0.01583 0.00502 -902.64766 -639.66133 -769.84534 0.01547 0.00000 0.00000 0.00000 - C 2.22432 1.06276 -0.54179 0.02914 -0.02737 -0.00477 -273.22506 -533.85986 -782.95538 -0.00144 0.00000 0.00000 0.00000 - C 3.67262 1.09503 -0.51915 -0.03513 0.00893 -0.01477 -116.77113 483.30220 -371.24294 -0.00722 0.00000 0.00000 0.00000 - C 7.01825 0.14084 10.57004 -0.01770 0.01567 -0.02929 752.25434 633.76309 91.44706 -0.01231 0.00000 0.00000 0.00000 - C 1.32168 0.23001 10.53846 0.00704 -0.03495 0.02231 419.05128 -166.28807 -473.01829 -0.01626 0.00000 0.00000 0.00000 - C 7.73623 1.38658 10.51516 -0.04655 0.00258 0.02218 193.02546 -1.96701 550.05994 -0.00334 0.00000 0.00000 0.00000 - C 0.58832 1.43739 10.63173 0.03814 -0.00283 -0.01882 749.49718 37.46916 -531.32065 0.02244 0.00000 0.00000 0.00000 - C 1.51004 2.22975 -0.61970 0.00631 0.07067 0.02080 440.65658 846.28581 72.81715 0.00286 0.00000 0.00000 0.00000 - C 4.34512 2.34440 -0.56102 0.01022 -0.02201 0.00348 770.96621 -60.46806 -1039.52331 0.00024 0.00000 0.00000 0.00000 - C 2.19448 3.55514 -0.57758 0.05487 -0.07732 -0.01075 -828.28781 -63.39764 -334.05746 -0.00151 0.00000 0.00000 0.00000 - C 3.65678 3.56499 -0.63735 -0.03191 -0.00118 0.01327 804.97464 365.77759 -609.56427 -0.01074 0.00000 0.00000 0.00000 - C 7.00589 2.62779 10.56415 0.00771 -0.02308 -0.01509 629.45584 16.76336 -7.37054 0.00308 0.00000 0.00000 0.00000 - C 1.31041 2.66764 10.62140 0.00828 -0.01134 -0.00359 896.68981 -792.01131 524.44200 -0.00674 0.00000 0.00000 0.00000 - C 7.70622 3.82520 10.50291 0.00970 0.03223 0.02127 -696.90838 659.45724 -473.25095 0.01935 0.00000 0.00000 0.00000 - C 0.59428 3.88837 10.57663 0.02762 0.00643 -0.00951 127.48442 22.74073 668.45777 -0.00366 0.00000 0.00000 0.00000 -32 -time= 857.000 (fs) Energy= -186.54922 (Hartree) Temperature= 546.626 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77022 -0.16575 -0.59841 0.00660 -0.02692 0.01162 23.78067 -272.18478 671.15098 -0.01119 0.00000 0.00000 0.00000 - C 0.07929 -0.24299 -0.49200 0.01568 0.05709 -0.01873 618.62391 -149.96100 258.14266 -0.00755 0.00000 0.00000 0.00000 - C 6.46361 1.05360 -0.54165 0.02216 -0.01197 -0.00181 -470.97330 52.79559 583.60042 0.00138 0.00000 0.00000 0.00000 - C -0.61088 1.02372 -0.56940 -0.00812 -0.00239 0.02035 -75.92940 172.52751 1864.49060 -0.01169 0.00000 0.00000 0.00000 - C 2.76940 0.18232 10.60750 -0.01905 -0.01153 -0.01091 34.18954 655.87970 -583.54056 -0.01725 0.00000 0.00000 0.00000 - C 5.57661 0.15368 10.45440 0.01018 0.02930 0.02123 -164.66237 -916.33237 166.52504 -0.01574 0.00000 0.00000 0.00000 - C 3.46379 1.42201 10.61466 0.01820 -0.03690 -0.01556 -913.15054 864.74246 -132.63185 0.01844 0.00000 0.00000 0.00000 - C 4.88786 1.42634 10.50471 0.00699 -0.01784 0.01097 405.19850 -219.70403 1151.60079 -0.00838 0.00000 0.00000 0.00000 - C 5.75773 2.27898 -0.49586 0.00533 -0.00411 -0.01197 -1025.16291 72.01653 -208.34920 0.01631 0.00000 0.00000 0.00000 - C 0.10946 2.25529 -0.51100 -0.01980 -0.00629 -0.01858 -913.03762 -192.51236 846.78087 0.00034 0.00000 0.00000 0.00000 - C 6.48096 3.45714 -0.50977 -0.01062 0.06223 -0.01192 -145.41746 354.64518 -388.70060 -0.00590 0.00000 0.00000 0.00000 - C -0.63370 3.49503 -0.53673 0.01518 -0.03772 0.01170 -505.55026 -768.40954 -227.97780 0.01055 0.00000 0.00000 0.00000 - C 2.75498 2.59387 10.55948 -0.02496 0.05227 0.01396 1076.88529 -225.49640 -1036.98370 0.00518 0.00000 0.00000 0.00000 - C 5.60557 2.65478 10.56084 -0.01822 -0.01992 -0.00917 -241.12506 61.83154 1818.75950 0.00099 0.00000 0.00000 0.00000 - C 3.46545 3.83430 10.55057 -0.03144 0.01903 0.00119 -528.95421 -39.21226 -839.60099 -0.00185 0.00000 0.00000 0.00000 - C 4.84870 3.85914 10.52221 0.03825 0.00061 -0.00096 137.61467 -341.27034 -167.38133 0.01706 0.00000 0.00000 0.00000 - C 1.53734 -0.19043 -0.54272 -0.05128 0.02660 0.00480 -596.50715 410.85135 -298.96280 0.01375 0.00000 0.00000 0.00000 - C 4.34748 -0.13043 -0.61343 0.01958 -0.00213 0.00719 -864.98091 -705.09865 -749.02722 0.01673 0.00000 0.00000 0.00000 - C 2.22280 1.05629 -0.54981 0.02785 -0.01070 -0.00347 -152.72225 -647.00813 -802.61454 -0.00213 0.00000 0.00000 0.00000 - C 3.67000 1.10023 -0.52347 -0.03345 -0.00101 -0.01662 -261.99655 520.23877 -432.25856 -0.01026 0.00000 0.00000 0.00000 - C 7.02504 0.14783 10.56974 -0.02854 0.01058 -0.02847 679.09848 698.57985 -29.59315 -0.00923 0.00000 0.00000 0.00000 - C 1.32616 0.22691 10.53465 0.00436 -0.03284 0.02245 448.18643 -310.77336 -380.71307 -0.01208 0.00000 0.00000 0.00000 - C 7.73624 1.38667 10.52158 -0.03640 0.00722 0.02017 0.56874 8.69469 641.79756 -0.00365 0.00000 0.00000 0.00000 - C 0.59740 1.43764 10.62564 0.03034 -0.00657 -0.01692 907.19651 25.77993 -609.09266 0.02234 0.00000 0.00000 0.00000 - C 1.51471 2.24114 -0.61811 -0.00352 0.05472 0.02088 466.75516 1138.47705 158.87639 0.00006 0.00000 0.00000 0.00000 - C 4.35325 2.34288 -0.57127 -0.00400 -0.01825 0.00467 813.22055 -151.47418 -1025.08431 0.00287 0.00000 0.00000 0.00000 - C 2.18846 3.55131 -0.58137 0.06151 -0.06783 -0.01068 -601.39161 -383.06202 -378.44148 -0.00283 0.00000 0.00000 0.00000 - C 3.66351 3.56860 -0.64289 -0.04333 -0.01132 0.01226 673.06537 360.90614 -554.65356 -0.01044 0.00000 0.00000 0.00000 - C 7.01250 2.62700 10.56345 -0.00201 -0.01847 -0.01235 661.32941 -78.65573 -69.69199 0.00208 0.00000 0.00000 0.00000 - C 1.31972 2.65925 10.62650 0.00273 -0.00064 -0.00652 930.93210 -838.86777 509.63564 -0.00868 0.00000 0.00000 0.00000 - C 7.69965 3.83313 10.49906 0.02356 0.02463 0.02263 -656.78252 792.71186 -385.24363 0.01960 0.00000 0.00000 0.00000 - C 0.59670 3.88886 10.58292 0.02632 0.00098 -0.01165 241.69879 49.34475 629.18255 -0.00883 0.00000 0.00000 0.00000 -32 -time= 858.000 (fs) Energy= -186.55169 (Hartree) Temperature= 569.851 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77073 -0.16958 -0.59122 0.00169 -0.02176 0.00851 51.06085 -383.45254 719.24030 -0.01022 0.00000 0.00000 0.00000 - C 0.08612 -0.24213 -0.49019 0.00151 0.05077 -0.01741 683.45936 86.08869 180.73385 -0.00936 0.00000 0.00000 0.00000 - C 6.45982 1.05363 -0.53588 0.02198 -0.01196 -0.00043 -379.34972 3.33458 576.12586 -0.00141 0.00000 0.00000 0.00000 - C -0.61198 1.02535 -0.54992 -0.01020 -0.00765 0.01628 -109.52786 162.64113 1948.64869 -0.00995 0.00000 0.00000 0.00000 - C 2.76895 0.18840 10.60121 -0.01879 -0.01713 -0.01079 -44.57625 608.21771 -628.61370 -0.01711 0.00000 0.00000 0.00000 - C 5.57538 0.14573 10.45694 0.01454 0.03840 0.02147 -122.60052 -795.18682 254.32381 -0.01659 0.00000 0.00000 0.00000 - C 3.45541 1.42914 10.61269 0.03668 -0.04864 -0.01540 -837.89160 712.17245 -196.93742 0.01964 0.00000 0.00000 0.00000 - C 4.89220 1.42341 10.51668 -0.00136 -0.01806 0.00993 434.09905 -293.44212 1196.96197 -0.01135 0.00000 0.00000 0.00000 - C 5.74770 2.27953 -0.49844 0.02239 -0.00305 -0.01185 -1003.14625 55.04802 -257.79522 0.01775 0.00000 0.00000 0.00000 - C 0.09951 2.25310 -0.50330 -0.00634 -0.00299 -0.01886 -994.91950 -218.50465 769.97245 0.00223 0.00000 0.00000 0.00000 - C 6.47906 3.46326 -0.51415 -0.01384 0.05232 -0.00973 -189.32452 611.93408 -437.96071 -0.00557 0.00000 0.00000 0.00000 - C -0.63812 3.48579 -0.53853 0.01988 -0.02325 0.01292 -442.79208 -924.36311 -179.56102 0.00939 0.00000 0.00000 0.00000 - C 2.76472 2.59377 10.54969 -0.03769 0.05918 0.01582 973.67601 -9.35577 -979.25795 0.01191 0.00000 0.00000 0.00000 - C 5.60240 2.65457 10.57865 -0.00868 -0.02453 -0.01301 -316.44770 -20.51429 1780.88571 0.00138 0.00000 0.00000 0.00000 - C 3.45886 3.83470 10.54223 -0.01807 0.02379 0.00170 -658.96669 39.46717 -834.64315 -0.00641 0.00000 0.00000 0.00000 - C 4.85166 3.85575 10.52050 0.02800 0.00110 0.00079 295.73899 -338.72649 -171.33698 0.01804 0.00000 0.00000 0.00000 - C 1.52925 -0.18522 -0.54551 -0.04004 0.01370 0.00427 -808.54694 520.85436 -279.09186 0.01572 0.00000 0.00000 0.00000 - C 4.33964 -0.13757 -0.62062 0.02863 0.01180 0.00941 -784.03539 -713.89578 -719.26476 0.01708 0.00000 0.00000 0.00000 - C 2.22242 1.04938 -0.55798 0.02405 0.00702 -0.00210 -37.57312 -691.24650 -816.92455 -0.00271 0.00000 0.00000 0.00000 - C 3.66600 1.10539 -0.52848 -0.02969 -0.01145 -0.01819 -400.31877 516.09600 -500.93475 -0.01267 0.00000 0.00000 0.00000 - C 7.03065 0.15525 10.56827 -0.03794 0.00509 -0.02692 561.08712 742.34849 -147.26463 -0.00543 0.00000 0.00000 0.00000 - C 1.33083 0.22244 10.53177 0.00141 -0.02919 0.02213 466.19445 -446.52631 -287.86109 -0.00734 0.00000 0.00000 0.00000 - C 7.73474 1.38705 10.52883 -0.02350 0.01173 0.01765 -149.93007 38.54135 725.21176 -0.00384 0.00000 0.00000 0.00000 - C 0.60772 1.43763 10.61885 0.02029 -0.01075 -0.01466 1032.62481 -1.37751 -679.01630 0.02100 0.00000 0.00000 0.00000 - C 1.51923 2.25478 -0.61566 -0.01235 0.03445 0.02050 452.18987 1364.71517 245.24932 -0.00233 0.00000 0.00000 0.00000 - C 4.36122 2.34061 -0.58133 -0.01950 -0.01395 0.00548 796.68435 -226.91373 -1005.74823 0.00555 0.00000 0.00000 0.00000 - C 2.18499 3.54467 -0.58559 0.06326 -0.05171 -0.01015 -347.10160 -663.50795 -422.56320 -0.00405 0.00000 0.00000 0.00000 - C 3.66845 3.57174 -0.64793 -0.05166 -0.02224 0.01107 493.91420 314.10952 -503.94773 -0.00944 0.00000 0.00000 0.00000 - C 7.01903 2.62545 10.56225 -0.01149 -0.01189 -0.00923 653.00303 -155.01054 -120.73006 0.00106 0.00000 0.00000 0.00000 - C 1.32914 2.65083 10.63133 -0.00254 0.00967 -0.00942 942.19914 -841.51710 482.68686 -0.01008 0.00000 0.00000 0.00000 - C 7.69406 3.84207 10.49614 0.03582 0.01543 0.02353 -559.38786 894.55151 -291.64317 0.01860 0.00000 0.00000 0.00000 - C 0.60020 3.88939 10.58873 0.02371 -0.00422 -0.01343 350.50525 53.42097 581.05589 -0.01349 0.00000 0.00000 0.00000 -32 -time= 859.000 (fs) Energy= -186.55164 (Hartree) Temperature= 577.994 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77131 -0.17432 -0.58367 -0.00315 -0.01465 0.00524 58.03506 -473.41140 754.43705 -0.00862 0.00000 0.00000 0.00000 - C 0.09302 -0.23917 -0.48910 -0.01327 0.04216 -0.01564 689.68608 295.98576 108.78387 -0.01037 0.00000 0.00000 0.00000 - C 6.45693 1.05317 -0.53014 0.02093 -0.01143 0.00103 -288.48430 -46.10073 574.37170 -0.00446 0.00000 0.00000 0.00000 - C -0.61349 1.02666 -0.52976 -0.01209 -0.01218 0.01175 -151.73431 130.98964 2015.97825 -0.00813 0.00000 0.00000 0.00000 - C 2.76773 0.19377 10.59448 -0.01738 -0.02184 -0.01049 -122.27791 537.41057 -673.22082 -0.01587 0.00000 0.00000 0.00000 - C 5.57475 0.13936 10.46038 0.01811 0.04520 0.02131 -62.51241 -636.41045 343.11683 -0.01664 0.00000 0.00000 0.00000 - C 3.44855 1.43425 10.61008 0.05137 -0.05651 -0.01487 -686.25492 511.08202 -260.60347 0.01929 0.00000 0.00000 0.00000 - C 4.89648 1.41973 10.52906 -0.00950 -0.01767 0.00854 428.44961 -368.09842 1238.05319 -0.01328 0.00000 0.00000 0.00000 - C 5.73859 2.27995 -0.50151 0.03912 -0.00177 -0.01150 -910.58390 42.44082 -306.77663 0.01846 0.00000 0.00000 0.00000 - C 0.08929 2.25079 -0.49638 0.00660 0.00070 -0.01863 -1021.15163 -230.85002 692.02202 0.00407 0.00000 0.00000 0.00000 - C 6.47660 3.47154 -0.51893 -0.01534 0.03941 -0.00735 -246.56885 828.24627 -478.16180 -0.00487 0.00000 0.00000 0.00000 - C -0.64173 3.47558 -0.53979 0.02289 -0.00709 0.01375 -360.63056 -1020.51363 -126.13906 0.00750 0.00000 0.00000 0.00000 - C 2.77290 2.59613 10.54055 -0.04734 0.06148 0.01743 817.82198 235.30883 -913.85161 0.01787 0.00000 0.00000 0.00000 - C 5.59888 2.65335 10.59592 0.00086 -0.02779 -0.01666 -352.33755 -121.93141 1727.09767 0.00178 0.00000 0.00000 0.00000 - C 3.45153 3.83608 10.53395 -0.00339 0.02792 0.00226 -733.67963 137.84304 -827.58038 -0.01021 0.00000 0.00000 0.00000 - C 4.85577 3.85241 10.51882 0.01659 0.00178 0.00240 411.48346 -334.19387 -168.06454 0.01764 0.00000 0.00000 0.00000 - C 1.51951 -0.17945 -0.54813 -0.02504 -0.00013 0.00334 -974.13189 577.49063 -261.42703 0.01638 0.00000 0.00000 0.00000 - C 4.33298 -0.14422 -0.62742 0.03555 0.02425 0.01151 -665.69793 -665.13188 -680.33021 0.01635 0.00000 0.00000 0.00000 - C 2.22304 1.04275 -0.56624 0.01821 0.02381 -0.00064 61.85227 -662.22470 -825.59478 -0.00331 0.00000 0.00000 0.00000 - C 3.66077 1.11008 -0.53424 -0.02411 -0.02141 -0.01943 -523.09132 468.76479 -576.11197 -0.01427 0.00000 0.00000 0.00000 - C 7.03469 0.16288 10.56568 -0.04514 -0.00059 -0.02473 404.19058 763.37152 -258.54527 -0.00127 0.00000 0.00000 0.00000 - C 1.33555 0.21677 10.52981 -0.00171 -0.02425 0.02130 472.01821 -567.22441 -196.35409 -0.00231 0.00000 0.00000 0.00000 - C 7.73227 1.38792 10.53682 -0.00931 0.01560 0.01467 -247.12084 87.03410 798.19694 -0.00390 0.00000 0.00000 0.00000 - C 0.61889 1.43717 10.61145 0.00899 -0.01498 -0.01207 1116.49796 -45.83242 -739.62652 0.01858 0.00000 0.00000 0.00000 - C 1.52325 2.26986 -0.61236 -0.02023 0.01118 0.01960 401.12412 1507.13314 330.04175 -0.00398 0.00000 0.00000 0.00000 - C 4.36838 2.33777 -0.59116 -0.03506 -0.00955 0.00605 716.03075 -284.60532 -983.08724 0.00819 0.00000 0.00000 0.00000 - C 2.18414 3.53590 -0.59024 0.06121 -0.03066 -0.00920 -85.55275 -877.32298 -464.52382 -0.00486 0.00000 0.00000 0.00000 - C 3.67125 3.57396 -0.65251 -0.05654 -0.03249 0.00972 280.29707 222.13734 -458.16498 -0.00806 0.00000 0.00000 0.00000 - C 7.02508 2.62341 10.56066 -0.01991 -0.00377 -0.00582 605.47615 -204.17586 -158.89267 0.00010 0.00000 0.00000 0.00000 - C 1.33846 2.64282 10.63576 -0.00747 0.01903 -0.01216 931.66677 -801.52641 443.73736 -0.01076 0.00000 0.00000 0.00000 - C 7.68994 3.85166 10.49420 0.04564 0.00526 0.02396 -411.33005 958.32909 -194.33533 0.01642 0.00000 0.00000 0.00000 - C 0.60469 3.88975 10.59398 0.01998 -0.00887 -0.01483 448.51068 35.98634 525.55560 -0.01744 0.00000 0.00000 0.00000 -32 -time= 860.000 (fs) Energy= -186.54933 (Hartree) Temperature= 569.701 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77176 -0.17966 -0.57591 -0.00799 -0.00577 0.00197 45.00642 -534.00602 776.12756 -0.00640 0.00000 0.00000 0.00000 - C 0.09937 -0.23447 -0.48866 -0.02767 0.03217 -0.01344 634.80626 470.27008 44.15045 -0.01056 0.00000 0.00000 0.00000 - C 6.45491 1.05224 -0.52435 0.01929 -0.01049 0.00248 -201.94968 -93.36365 578.66836 -0.00755 0.00000 0.00000 0.00000 - C -0.61551 1.02746 -0.50911 -0.01356 -0.01568 0.00701 -201.74431 80.59434 2064.57276 -0.00649 0.00000 0.00000 0.00000 - C 2.76579 0.19825 10.58731 -0.01469 -0.02541 -0.01001 -194.13909 447.07507 -716.56748 -0.01354 0.00000 0.00000 0.00000 - C 5.57488 0.13487 10.46469 0.02053 0.04908 0.02079 12.34902 -449.56890 431.24353 -0.01588 0.00000 0.00000 0.00000 - C 3.44381 1.43702 10.60686 0.06091 -0.05900 -0.01417 -473.85880 277.40506 -322.05796 0.01723 0.00000 0.00000 0.00000 - C 4.90038 1.41532 10.54179 -0.01678 -0.01665 0.00683 389.17161 -441.15822 1273.37052 -0.01394 0.00000 0.00000 0.00000 - C 5.73111 2.28030 -0.50505 0.05358 -0.00050 -0.01098 -748.83479 35.09392 -354.31213 0.01826 0.00000 0.00000 0.00000 - C 0.07936 2.24851 -0.49023 0.01832 0.00433 -0.01786 -993.85561 -227.96995 615.03075 0.00567 0.00000 0.00000 0.00000 - C 6.47350 3.48145 -0.52401 -0.01450 0.02412 -0.00482 -310.00615 991.17447 -508.51103 -0.00378 0.00000 0.00000 0.00000 - C -0.64439 3.46508 -0.54048 0.02372 0.00957 0.01416 -265.97859 -1049.83575 -69.25820 0.00514 0.00000 0.00000 0.00000 - C 2.77912 2.60102 10.53213 -0.05273 0.05801 0.01883 622.07580 489.49298 -841.76507 0.02253 0.00000 0.00000 0.00000 - C 5.59539 2.65098 10.61250 0.00944 -0.02928 -0.02016 -348.80630 -236.83982 1658.24108 0.00204 0.00000 0.00000 0.00000 - C 3.44405 3.83861 10.52577 0.01126 0.03103 0.00292 -747.71348 253.27077 -818.22869 -0.01279 0.00000 0.00000 0.00000 - C 4.86057 3.84914 10.51724 0.00551 0.00276 0.00384 480.05152 -326.83357 -158.11985 0.01587 0.00000 0.00000 0.00000 - C 1.50874 -0.17368 -0.55060 -0.00743 -0.01270 0.00210 -1077.67468 576.92557 -247.57813 0.01590 0.00000 0.00000 0.00000 - C 4.32779 -0.14987 -0.63375 0.03977 0.03368 0.01337 -518.71888 -564.90914 -632.71226 0.01443 0.00000 0.00000 0.00000 - C 2.22441 1.03712 -0.57452 0.01076 0.03795 0.00094 137.14128 -563.80221 -828.21994 -0.00399 0.00000 0.00000 0.00000 - C 3.65454 1.11388 -0.54081 -0.01712 -0.03006 -0.02029 -622.79000 380.21761 -656.44455 -0.01488 0.00000 0.00000 0.00000 - C 7.03687 0.17049 10.56208 -0.04942 -0.00613 -0.02201 217.56814 760.90501 -360.79067 0.00284 0.00000 0.00000 0.00000 - C 1.34020 0.21009 10.52873 -0.00496 -0.01829 0.02000 464.92452 -667.49433 -108.27152 0.00271 0.00000 0.00000 0.00000 - C 7.72941 1.38944 10.54540 0.00465 0.01842 0.01126 -285.61993 151.50754 858.87023 -0.00382 0.00000 0.00000 0.00000 - C 0.63042 1.43609 10.60355 -0.00250 -0.01878 -0.00908 1153.64855 -107.79451 -789.52315 0.01527 0.00000 0.00000 0.00000 - C 1.52642 2.28539 -0.60825 -0.02720 -0.01350 0.01821 317.47507 1553.34804 411.10457 -0.00481 0.00000 0.00000 0.00000 - C 4.37409 2.33452 -0.60074 -0.04894 -0.00553 0.00647 571.06440 -324.12374 -958.05026 0.01058 0.00000 0.00000 0.00000 - C 2.18581 3.52586 -0.59526 0.05636 -0.00696 -0.00801 167.51615 -1004.11032 -502.55609 -0.00491 0.00000 0.00000 0.00000 - C 3.67172 3.57484 -0.65669 -0.05757 -0.04047 0.00827 46.53147 87.80107 -417.97603 -0.00660 0.00000 0.00000 0.00000 - C 7.03031 2.62121 10.55883 -0.02665 0.00510 -0.00226 523.14273 -219.79021 -182.92175 -0.00069 0.00000 0.00000 0.00000 - C 1.34747 2.63559 10.63970 -0.01210 0.02693 -0.01473 900.75715 -722.84777 393.47719 -0.01061 0.00000 0.00000 0.00000 - C 7.68772 3.86146 10.49325 0.05244 -0.00502 0.02393 -222.65373 980.06301 -95.24197 0.01324 0.00000 0.00000 0.00000 - C 0.61000 3.88975 10.59863 0.01542 -0.01286 -0.01581 531.11393 -0.69643 464.24975 -0.02047 0.00000 0.00000 0.00000 -32 -time= 861.000 (fs) Energy= -186.54573 (Hartree) Temperature= 549.234 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77188 -0.18523 -0.56807 -0.01285 0.00455 -0.00124 11.93756 -557.86095 784.32073 -0.00363 0.00000 0.00000 0.00000 - C 0.10457 -0.22844 -0.48878 -0.04077 0.02150 -0.01091 520.40106 603.27075 -11.40508 -0.00999 0.00000 0.00000 0.00000 - C 6.45369 1.05087 -0.51846 0.01724 -0.00908 0.00386 -122.21026 -136.74252 588.96107 -0.01038 0.00000 0.00000 0.00000 - C -0.61809 1.02762 -0.48818 -0.01445 -0.01780 0.00230 -257.84014 15.73215 2093.57002 -0.00514 0.00000 0.00000 0.00000 - C 2.76324 0.20167 10.57973 -0.01069 -0.02760 -0.00933 -254.88005 342.00238 -757.91490 -0.01025 0.00000 0.00000 0.00000 - C 5.57585 0.13240 10.46986 0.02151 0.04974 0.01992 97.22568 -246.64414 517.22855 -0.01431 0.00000 0.00000 0.00000 - C 3.44159 1.43736 10.60306 0.06471 -0.05561 -0.01334 -222.04461 33.43445 -380.60931 0.01355 0.00000 0.00000 0.00000 - C 4.90357 1.41022 10.55481 -0.02279 -0.01495 0.00486 319.76193 -510.00236 1301.64386 -0.01321 0.00000 0.00000 0.00000 - C 5.72583 2.28063 -0.50905 0.06377 0.00066 -0.01040 -527.32182 33.02143 -399.66483 0.01700 0.00000 0.00000 0.00000 - C 0.07018 2.24641 -0.48482 0.02831 0.00742 -0.01665 -918.12181 -210.09063 541.20556 0.00688 0.00000 0.00000 0.00000 - C 6.46980 3.49236 -0.52930 -0.01122 0.00723 -0.00225 -369.97409 1090.88010 -528.42450 -0.00225 0.00000 0.00000 0.00000 - C -0.64607 3.45498 -0.54059 0.02217 0.02569 0.01417 -167.92865 -1010.26108 -10.66801 0.00254 0.00000 0.00000 0.00000 - C 2.78316 2.60832 10.52449 -0.05331 0.04865 0.02013 404.04264 729.33444 -763.87975 0.02556 0.00000 0.00000 0.00000 - C 5.59229 2.64740 10.62825 0.01646 -0.02881 -0.02355 -309.77502 -357.89351 1574.91793 0.00201 0.00000 0.00000 0.00000 - C 3.43704 3.84243 10.51771 0.02482 0.03273 0.00368 -701.19248 381.54383 -806.11056 -0.01393 0.00000 0.00000 0.00000 - C 4.86560 3.84599 10.51581 -0.00406 0.00405 0.00512 502.81833 -315.43322 -142.20113 0.01287 0.00000 0.00000 0.00000 - C 1.49765 -0.16844 -0.55299 0.01137 -0.02246 0.00065 -1108.42040 524.40096 -238.86862 0.01445 0.00000 0.00000 0.00000 - C 4.32425 -0.15413 -0.63952 0.04085 0.03884 0.01488 -354.30843 -425.67720 -577.40512 0.01128 0.00000 0.00000 0.00000 - C 2.22623 1.03305 -0.58276 0.00196 0.04827 0.00269 181.60252 -406.90756 -824.30027 -0.00471 0.00000 0.00000 0.00000 - C 3.64760 1.11644 -0.54821 -0.00899 -0.03676 -0.02068 -693.60462 255.93952 -740.29522 -0.01434 0.00000 0.00000 0.00000 - C 7.03700 0.17785 10.55756 -0.05022 -0.01119 -0.01885 13.21767 735.55881 -451.75531 0.00654 0.00000 0.00000 0.00000 - C 1.34464 0.20266 10.52847 -0.00824 -0.01160 0.01829 444.38600 -743.10791 -25.53516 0.00750 0.00000 0.00000 0.00000 - C 7.72675 1.39171 10.55446 0.01717 0.01973 0.00753 -266.40047 227.65350 905.43906 -0.00365 0.00000 0.00000 0.00000 - C 0.64186 1.43424 10.59528 -0.01334 -0.02157 -0.00573 1143.30047 -185.43938 -827.03445 0.01124 0.00000 0.00000 0.00000 - C 1.52847 2.30036 -0.60339 -0.03306 -0.03770 0.01639 205.00109 1497.53246 486.41031 -0.00497 0.00000 0.00000 0.00000 - C 4.37777 2.33105 -0.61005 -0.05930 -0.00227 0.00683 368.70298 -347.01153 -931.28399 0.01244 0.00000 0.00000 0.00000 - C 2.18982 3.51553 -0.60062 0.04932 0.01685 -0.00667 400.51087 -1032.90519 -535.63381 -0.00398 0.00000 0.00000 0.00000 - C 3.66980 3.57404 -0.66053 -0.05455 -0.04488 0.00676 -191.52635 -79.54751 -383.74936 -0.00522 0.00000 0.00000 0.00000 - C 7.03444 2.61923 10.55691 -0.03130 0.01398 0.00139 412.92849 -198.71469 -192.21466 -0.00121 0.00000 0.00000 0.00000 - C 1.35597 2.62948 10.64303 -0.01648 0.03299 -0.01703 850.70080 -611.50351 332.61545 -0.00960 0.00000 0.00000 0.00000 - C 7.68766 3.87105 10.49329 0.05585 -0.01449 0.02350 -5.84529 959.30090 3.73364 0.00935 0.00000 0.00000 0.00000 - C 0.61595 3.88921 10.60262 0.01027 -0.01604 -0.01638 594.85640 -53.86279 398.90786 -0.02245 0.00000 0.00000 0.00000 -32 -time= 862.000 (fs) Energy= -186.54206 (Hartree) Temperature= 524.283 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77146 -0.19062 -0.56028 -0.01760 0.01567 -0.00426 -41.22025 -539.04562 779.18447 -0.00048 0.00000 0.00000 0.00000 - C 0.10809 -0.22151 -0.48934 -0.05141 0.01067 -0.00810 351.79690 692.15686 -56.51519 -0.00879 0.00000 0.00000 0.00000 - C 6.45318 1.04913 -0.51242 0.01491 -0.00727 0.00511 -50.96289 -174.31095 604.94483 -0.01263 0.00000 0.00000 0.00000 - C -0.62127 1.02704 -0.46715 -0.01455 -0.01826 -0.00234 -317.61521 -57.86057 2103.09056 -0.00406 0.00000 0.00000 0.00000 - C 2.76025 0.20394 10.57177 -0.00561 -0.02820 -0.00849 -299.10166 227.89124 -796.48538 -0.00623 0.00000 0.00000 0.00000 - C 5.57771 0.13199 10.47586 0.02085 0.04707 0.01868 186.12135 -41.01327 599.58751 -0.01198 0.00000 0.00000 0.00000 - C 3.44204 1.43539 10.59870 0.06296 -0.04699 -0.01244 45.47723 -196.49379 -435.76824 0.00854 0.00000 0.00000 0.00000 - C 4.90583 1.40450 10.56802 -0.02712 -0.01247 0.00274 225.52777 -571.82011 1321.72878 -0.01117 0.00000 0.00000 0.00000 - C 5.72320 2.28099 -0.51348 0.06818 0.00168 -0.00990 -263.67943 35.72193 -442.67269 0.01460 0.00000 0.00000 0.00000 - C 0.06216 2.24462 -0.48009 0.03615 0.00960 -0.01503 -801.09371 -179.44087 472.36169 0.00763 0.00000 0.00000 0.00000 - C 6.46563 3.50357 -0.53467 -0.00566 -0.01038 0.00028 -416.38018 1120.76978 -537.71611 -0.00033 0.00000 0.00000 0.00000 - C -0.64683 3.44594 -0.54011 0.01862 0.04043 0.01376 -76.27885 -904.03835 47.94141 -0.00003 0.00000 0.00000 0.00000 - C 2.78499 2.61762 10.51768 -0.04927 0.03444 0.02125 183.59193 930.45233 -680.65932 0.02685 0.00000 0.00000 0.00000 - C 5.58988 2.64263 10.64302 0.02138 -0.02620 -0.02677 -241.72758 -477.01107 1477.57756 0.00158 0.00000 0.00000 0.00000 - C 3.43105 3.84759 10.50980 0.03643 0.03261 0.00449 -598.58245 516.86166 -790.90404 -0.01359 0.00000 0.00000 0.00000 - C 4.87046 3.84300 10.51460 -0.01138 0.00557 0.00627 486.00146 -298.71668 -121.03107 0.00884 0.00000 0.00000 0.00000 - C 1.48704 -0.16412 -0.55535 0.02978 -0.02859 -0.00096 -1061.41924 431.54747 -236.18629 0.01218 0.00000 0.00000 0.00000 - C 4.32240 -0.15678 -0.64468 0.03868 0.03934 0.01597 -185.42859 -265.09232 -515.88257 0.00705 0.00000 0.00000 0.00000 - C 2.22812 1.03097 -0.59090 -0.00782 0.05423 0.00452 189.70736 -207.33029 -813.15167 -0.00533 0.00000 0.00000 0.00000 - C 3.64030 1.11748 -0.55647 -0.00014 -0.04114 -0.02063 -730.77688 103.94812 -825.76592 -0.01257 0.00000 0.00000 0.00000 - C 7.03506 0.18474 10.55226 -0.04708 -0.01539 -0.01530 -194.43524 689.28443 -529.68046 0.00956 0.00000 0.00000 0.00000 - C 1.34874 0.19475 10.52897 -0.01136 -0.00454 0.01621 410.28836 -791.08405 50.10706 0.01186 0.00000 0.00000 0.00000 - C 7.72479 1.39481 10.56382 0.02716 0.01932 0.00352 -195.44036 309.23444 936.56333 -0.00346 0.00000 0.00000 0.00000 - C 0.65274 1.43149 10.58678 -0.02297 -0.02300 -0.00207 1088.12295 -274.65189 -850.73255 0.00670 0.00000 0.00000 0.00000 - C 1.52915 2.31378 -0.59784 -0.03738 -0.05925 0.01424 68.28362 1341.65866 554.19300 -0.00478 0.00000 0.00000 0.00000 - C 4.37901 2.32749 -0.61908 -0.06461 0.00007 0.00732 123.50963 -356.40581 -903.04333 0.01349 0.00000 0.00000 0.00000 - C 2.19586 3.50590 -0.60625 0.04014 0.03826 -0.00528 604.39358 -963.25086 -563.18225 -0.00205 0.00000 0.00000 0.00000 - C 3.66563 3.57139 -0.66409 -0.04748 -0.04502 0.00524 -417.07579 -265.09895 -355.78862 -0.00391 0.00000 0.00000 0.00000 - C 7.03728 2.61782 10.55504 -0.03356 0.02201 0.00501 283.50980 -140.92669 -186.44346 -0.00137 0.00000 0.00000 0.00000 - C 1.36380 2.62472 10.64565 -0.02072 0.03675 -0.01903 782.52898 -475.11223 262.23591 -0.00781 0.00000 0.00000 0.00000 - C 7.68991 3.88005 10.49430 0.05573 -0.02253 0.02261 225.06909 899.38725 100.88869 0.00501 0.00000 0.00000 0.00000 - C 0.62232 3.88801 10.60593 0.00481 -0.01837 -0.01655 637.28831 -120.20978 331.20435 -0.02332 0.00000 0.00000 0.00000 -32 -time= 863.000 (fs) Energy= -186.53943 (Hartree) Temperature= 502.863 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.77032 -0.19537 -0.55266 -0.02187 0.02668 -0.00699 -114.00397 -474.26959 761.55793 0.00282 0.00000 0.00000 0.00000 - C 0.10948 -0.21415 -0.49024 -0.05850 0.00013 -0.00519 139.22510 736.26418 -90.01027 -0.00716 0.00000 0.00000 0.00000 - C 6.45329 1.04709 -0.50615 0.01236 -0.00501 0.00618 10.68999 -204.37426 626.08325 -0.01404 0.00000 0.00000 0.00000 - C -0.62504 1.02571 -0.44621 -0.01365 -0.01692 -0.00700 -377.80096 -133.37480 2093.42097 -0.00315 0.00000 0.00000 0.00000 - C 2.75702 0.20506 10.56345 0.00034 -0.02710 -0.00751 -322.29139 111.30059 -831.60867 -0.00181 0.00000 0.00000 0.00000 - C 5.58043 0.13353 10.48262 0.01843 0.04122 0.01713 272.33491 153.57228 676.79638 -0.00895 0.00000 0.00000 0.00000 - C 3.44510 1.43148 10.59383 0.05639 -0.03473 -0.01147 305.77440 -390.80974 -487.20381 0.00270 0.00000 0.00000 0.00000 - C 4.90696 1.39826 10.58136 -0.02950 -0.00924 0.00053 113.38792 -623.41161 1333.03803 -0.00801 0.00000 0.00000 0.00000 - C 5.72338 2.28142 -0.51831 0.06612 0.00248 -0.00952 18.19268 42.67103 -483.60004 0.01114 0.00000 0.00000 0.00000 - C 0.05565 2.24322 -0.47599 0.04154 0.01074 -0.01307 -651.65472 -139.75240 410.20940 0.00791 0.00000 0.00000 0.00000 - C 6.46124 3.51435 -0.54004 0.00144 -0.02755 0.00266 -439.78869 1077.82838 -536.58006 0.00189 0.00000 0.00000 0.00000 - C -0.64682 3.43857 -0.53906 0.01376 0.05305 0.01299 0.71154 -736.87433 104.81480 -0.00233 0.00000 0.00000 0.00000 - C 2.78479 2.62835 10.51176 -0.04136 0.01751 0.02209 -20.11780 1072.84979 -592.80162 0.02650 0.00000 0.00000 0.00000 - C 5.58834 2.63678 10.65669 0.02396 -0.02160 -0.02973 -153.34749 -585.35317 1366.87787 0.00069 0.00000 0.00000 0.00000 - C 3.42657 3.85411 10.50208 0.04553 0.03020 0.00533 -447.95228 651.66924 -772.35653 -0.01198 0.00000 0.00000 0.00000 - C 4.87485 3.84024 10.51365 -0.01605 0.00724 0.00733 438.95926 -275.69224 -95.11615 0.00407 0.00000 0.00000 0.00000 - C 1.47765 -0.16099 -0.55776 0.04598 -0.03113 -0.00263 -938.32002 313.31501 -240.17756 0.00919 0.00000 0.00000 0.00000 - C 4.32214 -0.15781 -0.64918 0.03357 0.03542 0.01660 -25.50300 -102.46494 -449.86554 0.00206 0.00000 0.00000 0.00000 - C 2.22970 1.03114 -0.59884 -0.01812 0.05583 0.00642 157.34872 16.88890 -794.46197 -0.00559 0.00000 0.00000 0.00000 - C 3.63298 1.11682 -0.56558 0.00893 -0.04305 -0.02017 -731.37885 -66.17643 -911.05912 -0.00966 0.00000 0.00000 0.00000 - C 7.03117 0.19100 10.54633 -0.03989 -0.01852 -0.01138 -389.07914 625.62541 -592.93223 0.01172 0.00000 0.00000 0.00000 - C 1.35238 0.18665 10.53014 -0.01411 0.00247 0.01384 363.31015 -809.88637 117.13692 0.01566 0.00000 0.00000 0.00000 - C 7.72396 1.39870 10.57334 0.03398 0.01716 -0.00067 -83.14834 389.08816 951.09726 -0.00334 0.00000 0.00000 0.00000 - C 0.66267 1.42780 10.57818 -0.03087 -0.02269 0.00182 993.16485 -369.75721 -859.28984 0.00189 0.00000 0.00000 0.00000 - C 1.52829 2.32475 -0.59171 -0.03940 -0.07596 0.01182 -86.26865 1096.66273 613.06945 -0.00461 0.00000 0.00000 0.00000 - C 4.37757 2.32393 -0.62781 -0.06402 0.00124 0.00801 -143.63663 -356.14312 -872.80575 0.01350 0.00000 0.00000 0.00000 - C 2.20356 3.49785 -0.61210 0.02841 0.05499 -0.00382 770.36518 -805.08301 -585.00675 0.00056 0.00000 0.00000 0.00000 - C 3.65950 3.56688 -0.66743 -0.03666 -0.04088 0.00375 -613.38131 -451.23216 -334.12526 -0.00251 0.00000 0.00000 0.00000 - C 7.03873 2.61732 10.55338 -0.03332 0.02845 0.00850 144.72747 -49.93729 -165.75325 -0.00116 0.00000 0.00000 0.00000 - C 1.37077 2.62149 10.64748 -0.02477 0.03799 -0.02071 696.85363 -323.19342 183.54725 -0.00544 0.00000 0.00000 0.00000 - C 7.69446 3.88811 10.49624 0.05206 -0.02858 0.02130 455.47777 806.23156 194.34221 0.00053 0.00000 0.00000 0.00000 - C 0.62889 3.88604 10.60856 -0.00069 -0.01981 -0.01634 657.14968 -196.18117 262.76271 -0.02306 0.00000 0.00000 0.00000 -32 -time= 864.000 (fs) Energy= -186.53841 (Hartree) Temperature= 490.622 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.76828 -0.19901 -0.54534 -0.02519 0.03646 -0.00937 -204.42606 -363.97746 732.62842 0.00595 0.00000 0.00000 0.00000 - C 0.10846 -0.20678 -0.49136 -0.06101 -0.00982 -0.00229 -102.64712 736.80966 -111.47312 -0.00535 0.00000 0.00000 0.00000 - C 6.45391 1.04483 -0.49964 0.00952 -0.00239 0.00700 61.78184 -225.07553 651.60010 -0.01441 0.00000 0.00000 0.00000 - C -0.62939 1.02368 -0.42557 -0.01168 -0.01380 -0.01172 -434.23143 -203.32032 2064.46837 -0.00228 0.00000 0.00000 0.00000 - C 2.75381 0.20505 10.55482 0.00672 -0.02428 -0.00642 -320.88733 -0.76773 -862.69443 0.00263 0.00000 0.00000 0.00000 - C 5.58392 0.13677 10.49010 0.01438 0.03263 0.01531 348.55135 323.99462 747.62330 -0.00535 0.00000 0.00000 0.00000 - C 3.45049 1.42614 10.58848 0.04597 -0.02082 -0.01031 538.90628 -534.40484 -534.63999 -0.00340 0.00000 0.00000 0.00000 - C 4.90688 1.39165 10.59471 -0.02968 -0.00519 -0.00170 -8.58706 -661.60934 1335.22943 -0.00401 0.00000 0.00000 0.00000 - C 5.72629 2.28194 -0.52354 0.05805 0.00295 -0.00928 291.58139 52.90721 -522.97718 0.00686 0.00000 0.00000 0.00000 - C 0.05085 2.24227 -0.47243 0.04428 0.01093 -0.01083 -479.92373 -95.33425 356.16674 0.00770 0.00000 0.00000 0.00000 - C 6.45690 3.52399 -0.54530 0.00911 -0.04295 0.00485 -433.82958 963.92934 -525.58461 0.00424 0.00000 0.00000 0.00000 - C -0.64625 3.43340 -0.53748 0.00831 0.06284 0.01198 57.60518 -517.55936 158.51534 -0.00418 0.00000 0.00000 0.00000 - C 2.78288 2.63980 10.50674 -0.03055 0.00022 0.02259 -191.12860 1145.26103 -501.49091 0.02472 0.00000 0.00000 0.00000 - C 5.58780 2.63003 10.66913 0.02423 -0.01524 -0.03237 -54.27960 -674.67511 1243.93543 -0.00066 0.00000 0.00000 0.00000 - C 3.42397 3.86188 10.49457 0.05173 0.02535 0.00618 -259.72058 776.52370 -750.34424 -0.00938 0.00000 0.00000 0.00000 - C 4.87858 3.83779 10.51301 -0.01805 0.00889 0.00833 372.59760 -245.77987 -64.81370 -0.00112 0.00000 0.00000 0.00000 - C 1.47017 -0.15914 -0.56027 0.05832 -0.03064 -0.00421 -748.22325 184.58598 -251.06292 0.00560 0.00000 0.00000 0.00000 - C 4.32327 -0.15737 -0.65299 0.02614 0.02809 0.01674 113.28396 43.97758 -381.22647 -0.00323 0.00000 0.00000 0.00000 - C 2.23052 1.03362 -0.60652 -0.02812 0.05342 0.00836 82.43234 247.71202 -767.92631 -0.00526 0.00000 0.00000 0.00000 - C 3.62604 1.11438 -0.57552 0.01757 -0.04243 -0.01933 -694.47261 -244.16095 -994.45231 -0.00587 0.00000 0.00000 0.00000 - C 7.02563 0.19649 10.53993 -0.02877 -0.02030 -0.00712 -554.00947 549.02976 -639.98417 0.01298 0.00000 0.00000 0.00000 - C 1.35543 0.17866 10.53189 -0.01626 0.00909 0.01129 304.97728 -799.68755 174.34800 0.01877 0.00000 0.00000 0.00000 - C 7.72454 1.40330 10.58282 0.03732 0.01347 -0.00495 57.34626 460.01665 948.32045 -0.00335 0.00000 0.00000 0.00000 - C 0.67132 1.42316 10.56967 -0.03688 -0.02051 0.00586 865.53056 -463.55377 -851.76558 -0.00294 0.00000 0.00000 0.00000 - C 1.52580 2.33257 -0.58509 -0.03845 -0.08615 0.00914 -249.16024 782.58557 661.91045 -0.00480 0.00000 0.00000 0.00000 - C 4.37349 2.32042 -0.63621 -0.05771 0.00129 0.00889 -408.35226 -351.02510 -839.71057 0.01239 0.00000 0.00000 0.00000 - C 2.21244 3.49207 -0.61811 0.01355 0.06541 -0.00225 887.82346 -577.70883 -600.81452 0.00344 0.00000 0.00000 0.00000 - C 3.65185 3.56068 -0.67062 -0.02281 -0.03323 0.00230 -764.97260 -620.24938 -318.64893 -0.00079 0.00000 0.00000 0.00000 - C 7.03880 2.61799 10.55208 -0.03056 0.03273 0.01181 6.96512 67.69998 -130.63559 -0.00061 0.00000 0.00000 0.00000 - C 1.37671 2.61983 10.64846 -0.02848 0.03661 -0.02208 594.45506 -166.11092 97.92615 -0.00271 0.00000 0.00000 0.00000 - C 7.70117 3.89499 10.49906 0.04505 -0.03247 0.01961 670.71122 688.05244 282.37358 -0.00383 0.00000 0.00000 0.00000 - C 0.63544 3.88326 10.61051 -0.00593 -0.02017 -0.01584 654.30263 -278.08523 195.19981 -0.02174 0.00000 0.00000 0.00000 -32 -time= 865.000 (fs) Energy= -186.53891 (Hartree) Temperature= 489.189 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.76519 -0.20114 -0.53840 -0.02678 0.04371 -0.01133 -308.58175 -213.21528 693.86751 0.00861 0.00000 0.00000 0.00000 - C 0.10491 -0.19982 -0.49257 -0.05837 -0.01885 0.00043 -354.92196 696.19469 -120.96480 -0.00357 0.00000 0.00000 0.00000 - C 6.45492 1.04249 -0.49283 0.00631 0.00052 0.00759 101.11185 -234.95976 680.53170 -0.01368 0.00000 0.00000 0.00000 - C -0.63421 1.02107 -0.40541 -0.00862 -0.00911 -0.01632 -482.55355 -260.38089 2016.00356 -0.00133 0.00000 0.00000 0.00000 - C 2.75088 0.20404 10.54593 0.01297 -0.01983 -0.00525 -293.11965 -101.13463 -889.25860 0.00679 0.00000 0.00000 0.00000 - C 5.58800 0.14136 10.49821 0.00886 0.02202 0.01325 408.00882 458.90257 810.89890 -0.00137 0.00000 0.00000 0.00000 - C 3.45778 1.41993 10.58271 0.03274 -0.00705 -0.00897 728.95567 -620.47445 -577.27313 -0.00924 0.00000 0.00000 0.00000 - C 4.90556 1.38482 10.60799 -0.02755 -0.00040 -0.00391 -131.30667 -683.06592 1328.16715 0.00049 0.00000 0.00000 0.00000 - C 5.73161 2.28260 -0.52916 0.04526 0.00303 -0.00915 531.56739 65.12567 -561.37354 0.00217 0.00000 0.00000 0.00000 - C 0.04788 2.24177 -0.46932 0.04429 0.01037 -0.00837 -296.85404 -50.15902 311.36140 0.00697 0.00000 0.00000 0.00000 - C 6.45294 3.53185 -0.55035 0.01618 -0.05501 0.00684 -396.18976 786.35108 -505.53868 0.00646 0.00000 0.00000 0.00000 - C -0.64533 3.43082 -0.53539 0.00308 0.06927 0.01078 91.96137 -257.75106 208.02239 -0.00546 0.00000 0.00000 0.00000 - C 2.77971 2.65126 10.50266 -0.01800 -0.01537 0.02254 -317.43764 1146.18058 -408.11409 0.02178 0.00000 0.00000 0.00000 - C 5.58826 2.62266 10.68023 0.02228 -0.00759 -0.03454 45.87855 -737.69661 1110.07765 -0.00243 0.00000 0.00000 0.00000 - C 3.42352 3.87069 10.48732 0.05491 0.01794 0.00704 -45.86260 881.32042 -724.82917 -0.00611 0.00000 0.00000 0.00000 - C 4.88156 3.83570 10.51270 -0.01766 0.01038 0.00930 297.95838 -209.04144 -30.38111 -0.00636 0.00000 0.00000 0.00000 - C 1.46510 -0.15856 -0.56295 0.06546 -0.02779 -0.00556 -507.10860 57.91621 -268.48088 0.00156 0.00000 0.00000 0.00000 - C 4.32549 -0.15576 -0.65611 0.01720 0.01869 0.01638 221.34476 160.12204 -312.02219 -0.00828 0.00000 0.00000 0.00000 - C 2.23018 1.03830 -0.61385 -0.03678 0.04752 0.01027 -33.82730 468.59969 -733.39876 -0.00422 0.00000 0.00000 0.00000 - C 3.61982 1.11018 -0.58627 0.02496 -0.03944 -0.01815 -621.84425 -419.57380 -1074.41274 -0.00162 0.00000 0.00000 0.00000 - C 7.01890 0.20114 10.53324 -0.01429 -0.02075 -0.00259 -672.98078 465.11992 -669.44003 0.01337 0.00000 0.00000 0.00000 - C 1.35780 0.17104 10.53410 -0.01757 0.01492 0.00863 237.73456 -762.10819 221.02628 0.02107 0.00000 0.00000 0.00000 - C 7.72665 1.40845 10.59210 0.03713 0.00870 -0.00929 211.63330 515.70455 927.83044 -0.00352 0.00000 0.00000 0.00000 - C 0.67846 1.41768 10.56139 -0.04098 -0.01657 0.00989 713.04071 -548.36091 -827.57073 -0.00751 0.00000 0.00000 0.00000 - C 1.52172 2.33684 -0.57810 -0.03424 -0.08897 0.00614 -408.15660 426.39907 699.66276 -0.00544 0.00000 0.00000 0.00000 - C 4.36702 2.31696 -0.64424 -0.04666 0.00030 0.00986 -646.97449 -345.69767 -802.97446 0.01025 0.00000 0.00000 0.00000 - C 2.22188 3.48900 -0.62421 -0.00451 0.06889 -0.00047 943.82367 -307.28781 -610.14984 0.00614 0.00000 0.00000 0.00000 - C 3.64326 3.55310 -0.67371 -0.00695 -0.02323 0.00095 -859.31149 -757.64457 -309.16663 0.00142 0.00000 0.00000 0.00000 - C 7.03760 2.62002 10.55126 -0.02546 0.03450 0.01489 -119.42018 203.03549 -81.83028 0.00019 0.00000 0.00000 0.00000 - C 1.38148 2.61968 10.64853 -0.03160 0.03276 -0.02311 476.69914 -14.72888 6.61325 0.00012 0.00000 0.00000 0.00000 - C 7.70974 3.90053 10.50270 0.03514 -0.03424 0.01752 856.95918 553.80571 363.41317 -0.00782 0.00000 0.00000 0.00000 - C 0.64173 3.87965 10.61180 -0.01067 -0.01943 -0.01510 629.77395 -361.49681 129.70351 -0.01946 0.00000 0.00000 0.00000 -32 -time= 866.000 (fs) Energy= -186.54030 (Hartree) Temperature= 496.092 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.76100 -0.20146 -0.53193 -0.02601 0.04729 -0.01291 -419.33261 -32.46799 647.01302 0.01049 0.00000 0.00000 0.00000 - C 0.09894 -0.19364 -0.49376 -0.05064 -0.02663 0.00290 -596.28180 618.27548 -119.19910 -0.00198 0.00000 0.00000 0.00000 - C 6.45619 1.04016 -0.48571 0.00271 0.00372 0.00785 127.19396 -232.78214 711.89131 -0.01188 0.00000 0.00000 0.00000 - C -0.63939 1.01809 -0.38592 -0.00455 -0.00319 -0.02063 -518.18703 -298.04666 1948.51761 -0.00025 0.00000 0.00000 0.00000 - C 2.74849 0.20221 10.53682 0.01861 -0.01407 -0.00401 -239.52154 -183.09294 -910.98090 0.01039 0.00000 0.00000 0.00000 - C 5.59245 0.14686 10.50687 0.00234 0.01023 0.01104 444.62527 549.95170 865.64468 0.00275 0.00000 0.00000 0.00000 - C 3.46642 1.41344 10.57656 0.01758 0.00543 -0.00746 864.29935 -649.60914 -614.40506 -0.01435 0.00000 0.00000 0.00000 - C 4.90311 1.37797 10.62111 -0.02312 0.00497 -0.00605 -245.21280 -684.69413 1311.97717 0.00516 0.00000 0.00000 0.00000 - C 5.73880 2.28337 -0.53515 0.02960 0.00258 -0.00890 718.70311 77.67837 -599.21737 -0.00245 0.00000 0.00000 0.00000 - C 0.04674 2.24169 -0.46655 0.04153 0.00951 -0.00582 -113.73334 -7.25192 276.71466 0.00570 0.00000 0.00000 0.00000 - C 6.44964 3.53744 -0.55512 0.02166 -0.06242 0.00867 -329.30758 558.93083 -477.30047 0.00830 0.00000 0.00000 0.00000 - C -0.64428 3.43111 -0.53287 -0.00133 0.07178 0.00951 104.70169 28.63986 252.56671 -0.00610 0.00000 0.00000 0.00000 - C 2.77579 2.66209 10.49951 -0.00476 -0.02797 0.02200 -391.88678 1082.63770 -314.93729 0.01794 0.00000 0.00000 0.00000 - C 5.58964 2.61497 10.68990 0.01848 0.00083 -0.03619 137.98074 -769.05006 967.23568 -0.00452 0.00000 0.00000 0.00000 - C 3.42533 3.88024 10.48037 0.05503 0.00824 0.00792 181.14407 955.52356 -695.73614 -0.00245 0.00000 0.00000 0.00000 - C 4.88381 3.83404 10.51278 -0.01523 0.01158 0.01023 224.94157 -166.13056 8.03188 -0.01130 0.00000 0.00000 0.00000 - C 1.46274 -0.15913 -0.56587 0.06681 -0.02328 -0.00658 -236.46869 -56.95881 -291.48072 -0.00275 0.00000 0.00000 0.00000 - C 4.32841 -0.15339 -0.65856 0.00760 0.00846 0.01557 292.43912 237.42096 -244.31929 -0.01257 0.00000 0.00000 0.00000 - C 2.22832 1.04496 -0.62076 -0.04300 0.03869 0.01201 -185.91512 665.09131 -690.96655 -0.00246 0.00000 0.00000 0.00000 - C 3.61463 1.10435 -0.59776 0.03020 -0.03423 -0.01664 -518.66483 -582.64097 -1149.47412 0.00256 0.00000 0.00000 0.00000 - C 7.01158 0.20493 10.52644 0.00258 -0.02000 0.00213 -732.05620 379.35139 -680.16550 0.01298 0.00000 0.00000 0.00000 - C 1.35945 0.16403 10.53666 -0.01790 0.01966 0.00593 165.07874 -700.42065 256.68247 0.02245 0.00000 0.00000 0.00000 - C 7.73030 1.41397 10.60099 0.03369 0.00343 -0.01357 365.14656 551.69802 889.40083 -0.00385 0.00000 0.00000 0.00000 - C 0.68389 1.41151 10.55352 -0.04325 -0.01115 0.01379 543.58556 -616.87521 -786.70099 -0.01154 0.00000 0.00000 0.00000 - C 1.51622 2.33742 -0.57085 -0.02707 -0.08461 0.00285 -549.71520 58.54504 725.03053 -0.00635 0.00000 0.00000 0.00000 - C 4.35862 2.31352 -0.65186 -0.03248 -0.00156 0.01076 -839.89071 -344.42652 -762.22894 0.00734 0.00000 0.00000 0.00000 - C 2.23113 3.48877 -0.63033 -0.02493 0.06598 0.00150 925.15678 -22.45197 -612.13349 0.00829 0.00000 0.00000 0.00000 - C 3.63438 3.54457 -0.67676 0.00966 -0.01211 -0.00027 -888.04973 -853.69293 -305.26217 0.00411 0.00000 0.00000 0.00000 - C 7.03535 2.62348 10.55106 -0.01835 0.03367 0.01763 -224.69002 345.68824 -20.30891 0.00115 0.00000 0.00000 0.00000 - C 1.38494 2.62089 10.64764 -0.03376 0.02665 -0.02385 346.03191 120.74183 -88.94432 0.00282 0.00000 0.00000 0.00000 - C 7.71976 3.90465 10.50705 0.02290 -0.03412 0.01509 1002.25209 412.25468 435.80669 -0.01124 0.00000 0.00000 0.00000 - C 0.64759 3.87523 10.61248 -0.01467 -0.01742 -0.01416 585.63344 -441.83640 67.24811 -0.01639 0.00000 0.00000 0.00000 -32 -time= 867.000 (fs) Energy= -186.54162 (Hartree) Temperature= 505.817 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.75573 -0.19983 -0.52599 -0.02247 0.04652 -0.01412 -526.88028 163.06003 593.60230 0.01137 0.00000 0.00000 0.00000 - C 0.09089 -0.18856 -0.49483 -0.03858 -0.03275 0.00507 -805.62803 508.16004 -107.25337 -0.00062 0.00000 0.00000 0.00000 - C 6.45757 1.03798 -0.47827 -0.00123 0.00696 0.00776 138.40203 -217.41420 744.29098 -0.00917 0.00000 0.00000 0.00000 - C -0.64476 1.01498 -0.36729 0.00026 0.00336 -0.02453 -537.00455 -311.23038 1863.16869 0.00090 0.00000 0.00000 0.00000 - C 2.74686 0.19979 10.52755 0.02306 -0.00741 -0.00275 -162.57507 -241.24096 -927.60820 0.01322 0.00000 0.00000 0.00000 - C 5.59699 0.15278 10.51598 -0.00464 -0.00183 0.00879 454.28714 592.26393 911.24279 0.00672 0.00000 0.00000 0.00000 - C 3.47579 1.40717 10.57011 0.00147 0.01592 -0.00580 936.97730 -627.13567 -645.30118 -0.01841 0.00000 0.00000 0.00000 - C 4.89970 1.37133 10.63398 -0.01654 0.01068 -0.00811 -340.80668 -664.15092 1286.92660 0.00971 0.00000 0.00000 0.00000 - C 5.74721 2.28426 -0.54151 0.01292 0.00145 -0.00844 841.11236 88.35871 -636.06106 -0.00657 0.00000 0.00000 0.00000 - C 0.04732 2.24201 -0.46402 0.03611 0.00872 -0.00317 57.99015 32.09024 252.61693 0.00385 0.00000 0.00000 0.00000 - C 6.44725 3.54045 -0.55954 0.02484 -0.06430 0.01032 -239.74992 300.84710 -441.48573 0.00953 0.00000 0.00000 0.00000 - C -0.64329 3.43436 -0.52995 -0.00460 0.07011 0.00825 99.20691 325.42498 291.84587 -0.00613 0.00000 0.00000 0.00000 - C 2.77167 2.67176 10.49727 0.00807 -0.03697 0.02091 -411.55264 967.01446 -224.01927 0.01343 0.00000 0.00000 0.00000 - C 5.59178 2.60731 10.69808 0.01329 0.00942 -0.03724 214.38857 -765.60163 817.57629 -0.00682 0.00000 0.00000 0.00000 - C 3.42941 3.89014 10.47374 0.05230 -0.00317 0.00881 408.69036 989.58649 -663.03525 0.00136 0.00000 0.00000 0.00000 - C 4.88543 3.83285 10.51328 -0.01123 0.01241 0.01109 161.98452 -118.22687 50.27798 -0.01560 0.00000 0.00000 0.00000 - C 1.46313 -0.16066 -0.56905 0.06250 -0.01769 -0.00720 39.77837 -153.18403 -318.71700 -0.00709 0.00000 0.00000 0.00000 - C 4.33165 -0.15067 -0.66036 -0.00183 -0.00166 0.01433 323.86806 272.40155 -179.97256 -0.01562 0.00000 0.00000 0.00000 - C 2.22469 1.05321 -0.62718 -0.04565 0.02740 0.01352 -363.69085 825.07748 -641.33598 -0.00014 0.00000 0.00000 0.00000 - C 3.61070 1.09711 -0.60995 0.03248 -0.02711 -0.01483 -393.80912 -724.16647 -1218.33630 0.00613 0.00000 0.00000 0.00000 - C 7.00436 0.20790 10.51972 0.02054 -0.01829 0.00688 -721.36722 296.67361 -671.39934 0.01188 0.00000 0.00000 0.00000 - C 1.36036 0.15784 10.53947 -0.01700 0.02303 0.00324 91.09394 -619.12834 281.13661 0.02281 0.00000 0.00000 0.00000 - C 7.73535 1.41963 10.60932 0.02749 -0.00182 -0.01773 504.45424 565.90326 833.23470 -0.00428 0.00000 0.00000 0.00000 - C 0.68754 1.40488 10.54623 -0.04378 -0.00462 0.01741 364.77982 -662.97271 -729.74159 -0.01476 0.00000 0.00000 0.00000 - C 1.50960 2.33451 -0.56348 -0.01791 -0.07418 -0.00074 -661.62309 -291.26552 736.77045 -0.00716 0.00000 0.00000 0.00000 - C 4.34888 2.31001 -0.65904 -0.01676 -0.00408 0.01144 -974.16716 -350.87754 -717.78549 0.00402 0.00000 0.00000 0.00000 - C 2.23935 3.49127 -0.63639 -0.04578 0.05810 0.00371 822.09877 250.35414 -605.95821 0.00960 0.00000 0.00000 0.00000 - C 3.62590 3.53553 -0.67983 0.02548 -0.00094 -0.00130 -848.09159 -903.77112 -306.43354 0.00708 0.00000 0.00000 0.00000 - C 7.03235 2.62833 10.55158 -0.00971 0.03037 0.01999 -300.53458 484.88532 52.55158 0.00211 0.00000 0.00000 0.00000 - C 1.38700 2.62320 10.64576 -0.03443 0.01879 -0.02429 206.44798 230.93020 -187.59763 0.00519 0.00000 0.00000 0.00000 - C 7.73073 3.90736 10.51204 0.00908 -0.03245 0.01242 1096.93984 271.17949 498.15995 -0.01389 0.00000 0.00000 0.00000 - C 0.65284 3.87009 10.61256 -0.01772 -0.01402 -0.01310 524.98043 -513.84465 8.63996 -0.01266 0.00000 0.00000 0.00000 -32 -time= 868.000 (fs) Energy= -186.54198 (Hartree) Temperature= 511.967 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.74954 -0.19628 -0.52064 -0.01610 0.04143 -0.01503 -619.76648 355.41981 535.15155 0.01122 0.00000 0.00000 0.00000 - C 0.08124 -0.18483 -0.49569 -0.02360 -0.03674 0.00693 -965.15278 372.75703 -86.37856 0.00055 0.00000 0.00000 0.00000 - C 6.45891 1.03610 -0.47051 -0.00536 0.01015 0.00730 133.31917 -188.62477 776.28728 -0.00574 0.00000 0.00000 0.00000 - C -0.65012 1.01201 -0.34967 0.00557 0.01003 -0.02804 -535.94826 -297.33709 1761.67965 0.00193 0.00000 0.00000 0.00000 - C 2.74619 0.19708 10.51816 0.02599 -0.00047 -0.00150 -67.22384 -271.87197 -939.04892 0.01514 0.00000 0.00000 0.00000 - C 5.60134 0.15863 10.52545 -0.01127 -0.01320 0.00656 435.09134 584.70062 947.50964 0.01024 0.00000 0.00000 0.00000 - C 3.48522 1.40155 10.56342 -0.01474 0.02420 -0.00408 943.04999 -561.29061 -669.36968 -0.02119 0.00000 0.00000 0.00000 - C 4.89561 1.36513 10.64651 -0.00828 0.01637 -0.01010 -409.20128 -620.00271 1253.30255 0.01389 0.00000 0.00000 0.00000 - C 5.75615 2.28520 -0.54822 -0.00325 -0.00036 -0.00765 894.51435 94.35137 -671.01539 -0.00984 0.00000 0.00000 0.00000 - C 0.04940 2.24269 -0.46163 0.02828 0.00822 -0.00053 207.27796 68.14654 239.44221 0.00148 0.00000 0.00000 0.00000 - C 6.44588 3.54080 -0.56353 0.02545 -0.06047 0.01190 -137.05886 35.01134 -398.88635 0.01001 0.00000 0.00000 0.00000 - C -0.64249 3.44051 -0.52669 -0.00660 0.06422 0.00701 80.19858 615.29691 325.88696 -0.00561 0.00000 0.00000 0.00000 - C 2.76789 2.67990 10.49589 0.01959 -0.04252 0.01945 -378.17324 814.16733 -137.63040 0.00845 0.00000 0.00000 0.00000 - C 5.59448 2.60004 10.70472 0.00727 0.01762 -0.03769 269.35380 -726.63976 663.51302 -0.00920 0.00000 0.00000 0.00000 - C 3.43566 3.89990 10.46747 0.04695 -0.01542 0.00975 624.91151 976.47186 -626.68881 0.00515 0.00000 0.00000 0.00000 - C 4.88658 3.83218 10.51425 -0.00611 0.01281 0.01185 115.54181 -66.90929 96.06613 -0.01894 0.00000 0.00000 0.00000 - C 1.46612 -0.16293 -0.57254 0.05334 -0.01138 -0.00734 298.19571 -226.31975 -348.54844 -0.01120 0.00000 0.00000 0.00000 - C 4.33481 -0.14801 -0.66157 -0.01054 -0.01102 0.01266 316.31417 265.53794 -120.80237 -0.01710 0.00000 0.00000 0.00000 - C 2.21916 1.06259 -0.63303 -0.04399 0.01396 0.01461 -552.42819 938.37199 -585.52074 0.00248 0.00000 0.00000 0.00000 - C 3.60810 1.08875 -0.62274 0.03136 -0.01840 -0.01276 -259.52146 -836.25205 -1279.73557 0.00867 0.00000 0.00000 0.00000 - C 6.99800 0.21011 10.51329 0.03794 -0.01592 0.01160 -636.46376 221.08243 -643.01896 0.01013 0.00000 0.00000 0.00000 - C 1.36057 0.15260 10.54242 -0.01493 0.02494 0.00060 20.79312 -523.88517 294.44945 0.02207 0.00000 0.00000 0.00000 - C 7.74153 1.42521 10.61692 0.01914 -0.00660 -0.02159 618.10201 558.37162 759.86487 -0.00472 0.00000 0.00000 0.00000 - C 0.68938 1.39806 10.53965 -0.04271 0.00253 0.02063 183.75314 -682.07151 -657.85112 -0.01694 0.00000 0.00000 0.00000 - C 1.50225 2.32853 -0.55614 -0.00811 -0.05917 -0.00450 -735.66684 -597.97140 733.63671 -0.00740 0.00000 0.00000 0.00000 - C 4.33844 2.30633 -0.66574 -0.00098 -0.00693 0.01179 -1043.47944 -367.75517 -670.55605 0.00067 0.00000 0.00000 0.00000 - C 2.24568 3.49618 -0.64230 -0.06435 0.04694 0.00598 632.80671 490.58699 -590.69944 0.00996 0.00000 0.00000 0.00000 - C 3.61847 3.52645 -0.68294 0.03873 0.00946 -0.00210 -742.74494 -907.64305 -311.89401 0.00993 0.00000 0.00000 0.00000 - C 7.02894 2.63443 10.55293 -0.00025 0.02496 0.02192 -340.67478 610.44563 135.11835 0.00292 0.00000 0.00000 0.00000 - C 1.38764 2.62629 10.64288 -0.03324 0.00967 -0.02444 64.11019 308.63850 -288.08471 0.00706 0.00000 0.00000 0.00000 - C 7.74208 3.90873 10.51753 -0.00548 -0.02962 0.00957 1134.46202 137.02540 549.42389 -0.01564 0.00000 0.00000 0.00000 - C 0.65736 3.86437 10.61211 -0.01975 -0.00930 -0.01199 451.70855 -571.80900 -45.60276 -0.00844 0.00000 0.00000 0.00000 -32 -time= 869.000 (fs) Energy= -186.54077 (Hartree) Temperature= 509.411 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.74267 -0.19101 -0.51591 -0.00745 0.03262 -0.01563 -686.32549 526.70492 472.89160 0.01012 0.00000 0.00000 0.00000 - C 0.07061 -0.18262 -0.49627 -0.00722 -0.03806 0.00852 -1062.70701 220.86904 -57.82579 0.00161 0.00000 0.00000 0.00000 - C 6.46002 1.03463 -0.46244 -0.00942 0.01310 0.00645 111.14070 -146.64965 806.37874 -0.00187 0.00000 0.00000 0.00000 - C 7.86475 1.00945 -0.33322 0.01103 0.01623 -0.03123 -512.89627 -255.88120 1645.63608 0.00255 0.00000 0.00000 0.00000 - C 2.74659 0.19434 10.50870 0.02711 0.00614 -0.00023 40.22056 -273.81556 -945.33181 0.01612 0.00000 0.00000 0.00000 - C 5.60523 0.16393 10.53520 -0.01666 -0.02309 0.00448 388.50359 530.13249 974.54388 0.01303 0.00000 0.00000 0.00000 - C 3.49404 1.39694 10.55655 -0.02996 0.03034 -0.00234 882.11506 -461.22334 -686.33917 -0.02262 0.00000 0.00000 0.00000 - C 4.89118 1.35960 10.65862 0.00111 0.02170 -0.01199 -443.45225 -552.32051 1211.43627 0.01748 0.00000 0.00000 0.00000 - C 5.76496 2.28613 -0.55525 -0.01778 -0.00282 -0.00644 881.09930 92.85757 -702.74290 -0.01211 0.00000 0.00000 0.00000 - C 0.05264 2.24372 -0.45926 0.01847 0.00810 0.00208 324.22368 102.12208 237.14172 -0.00129 0.00000 0.00000 0.00000 - C 6.44556 3.53865 -0.56703 0.02365 -0.05155 0.01337 -31.82164 -215.01188 -349.79226 0.00972 0.00000 0.00000 0.00000 - C -0.64196 3.44932 -0.52314 -0.00749 0.05431 0.00585 52.90108 880.80155 354.75918 -0.00459 0.00000 0.00000 0.00000 - C 2.76492 2.68628 10.49532 0.02895 -0.04516 0.01763 -297.15788 638.35839 -57.33021 0.00315 0.00000 0.00000 0.00000 - C 5.59747 2.59351 10.70979 0.00106 0.02501 -0.03748 299.43171 -653.78402 507.58427 -0.01152 0.00000 0.00000 0.00000 - C 3.44385 3.90903 10.46161 0.03935 -0.02745 0.01072 819.02880 912.71100 -586.48121 0.00880 0.00000 0.00000 0.00000 - C 4.88748 3.83204 10.51569 -0.00026 0.01274 0.01247 90.28217 -13.96075 144.97344 -0.02107 0.00000 0.00000 0.00000 - C 1.47130 -0.16566 -0.57633 0.04048 -0.00462 -0.00705 518.72197 -273.35704 -379.01622 -0.01472 0.00000 0.00000 0.00000 - C 4.33754 -0.14581 -0.66225 -0.01810 -0.01929 0.01069 272.73100 219.96675 -68.54188 -0.01690 0.00000 0.00000 0.00000 - C 2.21182 1.07255 -0.63828 -0.03773 -0.00122 0.01518 -734.28609 996.09831 -525.23651 0.00509 0.00000 0.00000 0.00000 - C 3.60680 1.07963 -0.63607 0.02676 -0.00853 -0.01035 -129.84551 -912.33702 -1332.58740 0.00996 0.00000 0.00000 0.00000 - C 6.99320 0.21166 10.50734 0.05312 -0.01318 0.01606 -479.58966 155.27021 -595.17576 0.00780 0.00000 0.00000 0.00000 - C 1.36016 0.14839 10.54539 -0.01175 0.02537 -0.00200 -40.92682 -420.77183 296.83875 0.02027 0.00000 0.00000 0.00000 - C 7.74850 1.43052 10.62363 0.00937 -0.01067 -0.02498 697.23333 531.09426 670.49265 -0.00503 0.00000 0.00000 0.00000 - C 0.68945 1.39134 10.53392 -0.04011 0.00978 0.02330 7.15494 -671.60071 -572.65031 -0.01794 0.00000 0.00000 0.00000 - C 1.49456 2.32010 -0.54899 0.00105 -0.04096 -0.00816 -769.18687 -842.61318 714.94374 -0.00673 0.00000 0.00000 0.00000 - C 4.32797 2.30237 -0.67196 0.01379 -0.00974 0.01175 -1047.53893 -396.39099 -621.89361 -0.00231 0.00000 0.00000 0.00000 - C 2.24935 3.50303 -0.64796 -0.07784 0.03398 0.00811 366.73519 684.65862 -566.06501 0.00932 0.00000 0.00000 0.00000 - C 3.61264 3.51777 -0.68615 0.04767 0.01855 -0.00260 -582.61965 -868.52410 -320.67194 0.01217 0.00000 0.00000 0.00000 - C 7.02553 2.64157 10.55519 0.00931 0.01793 0.02333 -341.69335 713.65112 225.64265 0.00348 0.00000 0.00000 0.00000 - C 1.38691 2.62977 10.63899 -0.02994 -0.00006 -0.02431 -73.33767 348.61263 -389.22725 0.00834 0.00000 0.00000 0.00000 - C 7.75320 3.90888 10.52342 -0.01983 -0.02590 0.00666 1111.81989 14.57429 588.90653 -0.01643 0.00000 0.00000 0.00000 - C 0.66106 3.85827 10.61115 -0.02074 -0.00336 -0.01087 370.04213 -610.24145 -95.26025 -0.00387 0.00000 0.00000 0.00000 -32 -time= 870.000 (fs) Energy= -186.53787 (Hartree) Temperature= 495.769 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.73550 -0.18440 -0.51183 0.00263 0.02122 -0.01596 -717.12585 661.52791 408.14782 0.00832 0.00000 0.00000 0.00000 - C 0.05968 -0.18199 -0.49650 0.00898 -0.03621 0.00996 -1092.54585 63.46206 -22.74152 0.00263 0.00000 0.00000 0.00000 - C 6.46074 1.03371 -0.45412 -0.01303 0.01564 0.00523 72.18754 -92.51651 832.93243 0.00221 0.00000 0.00000 0.00000 - C 7.86007 1.00756 -0.31805 0.01626 0.02143 -0.03410 -467.27989 -188.79197 1516.38354 0.00247 0.00000 0.00000 0.00000 - C 2.74812 0.19185 10.49924 0.02651 0.01176 0.00102 152.31598 -248.47170 -946.42867 0.01617 0.00000 0.00000 0.00000 - C 5.60842 0.16827 10.54513 -0.01994 -0.03079 0.00255 319.63641 434.64548 992.94843 0.01488 0.00000 0.00000 0.00000 - C 3.50163 1.39358 10.54959 -0.04313 0.03460 -0.00057 758.23132 -335.79297 -696.15136 -0.02273 0.00000 0.00000 0.00000 - C 4.88679 1.35498 10.67024 0.01061 0.02628 -0.01380 -438.88515 -462.62711 1161.71707 0.02029 0.00000 0.00000 0.00000 - C 5.77304 2.28694 -0.56254 -0.03006 -0.00579 -0.00486 807.59985 81.16874 -729.50021 -0.01339 0.00000 0.00000 0.00000 - C 0.05664 2.24507 -0.45680 0.00733 0.00827 0.00457 400.59808 135.56408 245.61903 -0.00423 0.00000 0.00000 0.00000 - C 6.44622 3.53437 -0.56997 0.01992 -0.03880 0.01470 65.93806 -428.18191 -294.62061 0.00874 0.00000 0.00000 0.00000 - C -0.64174 3.46037 -0.51936 -0.00759 0.04085 0.00477 21.94371 1105.32392 378.80170 -0.00309 0.00000 0.00000 0.00000 - C 2.76315 2.69080 10.49548 0.03553 -0.04552 0.01557 -177.47264 451.59503 15.41702 -0.00224 0.00000 0.00000 0.00000 - C 5.60051 2.58800 10.71332 -0.00473 0.03122 -0.03664 303.81372 -550.41437 352.49533 -0.01364 0.00000 0.00000 0.00000 - C 3.45367 3.91702 10.45618 0.02989 -0.03824 0.01169 981.73494 799.17675 -542.27899 0.01218 0.00000 0.00000 0.00000 - C 4.88838 3.83243 10.51766 0.00594 0.01217 0.01290 89.18610 38.69070 196.42254 -0.02184 0.00000 0.00000 0.00000 - C 1.47816 -0.16859 -0.58041 0.02516 0.00231 -0.00636 686.08708 -292.47532 -408.28313 -0.01729 0.00000 0.00000 0.00000 - C 4.33952 -0.14441 -0.66250 -0.02412 -0.02632 0.00846 197.89932 140.18366 -24.48109 -0.01514 0.00000 0.00000 0.00000 - C 2.20292 1.08246 -0.64291 -0.02720 -0.01761 0.01509 -890.26913 991.03989 -462.59640 0.00738 0.00000 0.00000 0.00000 - C 3.60661 1.07015 -0.64982 0.01922 0.00194 -0.00763 -19.21761 -947.63444 -1375.51937 0.01000 0.00000 0.00000 0.00000 - C 6.99060 0.21267 10.50205 0.06453 -0.01044 0.02020 -259.97698 100.73544 -528.88602 0.00493 0.00000 0.00000 0.00000 - C 1.35927 0.14523 10.54827 -0.00769 0.02446 -0.00448 -89.51495 -315.89856 288.44126 0.01749 0.00000 0.00000 0.00000 - C 7.75586 1.43539 10.62930 -0.00116 -0.01393 -0.02780 735.96318 486.93060 567.08092 -0.00510 0.00000 0.00000 0.00000 - C 0.68786 1.38503 10.52916 -0.03600 0.01667 0.02535 -158.66855 -631.17958 -476.43192 -0.01772 0.00000 0.00000 0.00000 - C 1.48691 2.30998 -0.54218 0.00851 -0.02090 -0.01152 -764.83178 -1012.00572 681.09621 -0.00500 0.00000 0.00000 0.00000 - C 4.31806 2.29800 -0.67770 0.02678 -0.01204 0.01129 -990.52432 -436.70377 -573.44780 -0.00466 0.00000 0.00000 0.00000 - C 2.24980 3.51128 -0.65328 -0.08394 0.02004 0.00985 44.91665 825.10885 -532.66018 0.00774 0.00000 0.00000 0.00000 - C 3.60879 3.50985 -0.68947 0.05106 0.02596 -0.00284 -385.51197 -791.85313 -331.56615 0.01331 0.00000 0.00000 0.00000 - C 7.02249 2.64945 10.55841 0.01809 0.00978 0.02423 -303.18764 787.76921 321.98622 0.00372 0.00000 0.00000 0.00000 - C 1.38494 2.63326 10.63409 -0.02454 -0.00976 -0.02391 -197.14816 348.34447 -489.88326 0.00897 0.00000 0.00000 0.00000 - C 7.76349 3.90795 10.52958 -0.03301 -0.02158 0.00378 1029.83861 -92.55031 616.30217 -0.01623 0.00000 0.00000 0.00000 - C 0.66390 3.85203 10.60975 -0.02082 0.00348 -0.00977 284.26995 -624.16942 -140.31500 0.00087 0.00000 0.00000 0.00000 -32 -time= 871.000 (fs) Energy= -186.53359 (Hartree) Temperature= 471.734 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.72844 -0.17690 -0.50841 0.01294 0.00854 -0.01603 -706.24309 749.22562 342.02963 0.00606 0.00000 0.00000 0.00000 - C 0.04913 -0.18285 -0.49632 0.02386 -0.03081 0.01125 -1055.42845 -86.25567 18.31690 0.00363 0.00000 0.00000 0.00000 - C 6.46092 1.03343 -0.44557 -0.01589 0.01755 0.00372 18.29786 -27.88786 854.41489 0.00623 0.00000 0.00000 0.00000 - C 7.85607 1.00656 -0.30430 0.02089 0.02528 -0.03665 -400.03163 -100.20119 1375.27924 0.00150 0.00000 0.00000 0.00000 - C 2.75073 0.18985 10.48982 0.02430 0.01587 0.00224 261.90502 -199.85046 -942.31823 0.01539 0.00000 0.00000 0.00000 - C 5.61079 0.17135 10.55516 -0.02051 -0.03579 0.00082 237.18203 307.32253 1003.35666 0.01570 0.00000 0.00000 0.00000 - C 3.50743 1.39166 10.54261 -0.05317 0.03715 0.00121 579.91815 -192.74443 -698.64519 -0.02161 0.00000 0.00000 0.00000 - C 4.88284 1.35144 10.68129 0.01933 0.02983 -0.01560 -395.01595 -353.98702 1104.51886 0.02211 0.00000 0.00000 0.00000 - C 5.77987 2.28751 -0.57004 -0.03975 -0.00899 -0.00296 683.31402 57.22143 -749.71850 -0.01378 0.00000 0.00000 0.00000 - C 0.06095 2.24677 -0.45416 -0.00435 0.00857 0.00683 430.90222 169.71640 264.40376 -0.00711 0.00000 0.00000 0.00000 - C 6.44770 3.52848 -0.57231 0.01488 -0.02369 0.01588 148.31790 -588.60690 -233.96866 0.00719 0.00000 0.00000 0.00000 - C -0.64183 3.47312 -0.51537 -0.00733 0.02453 0.00380 -9.41976 1274.21332 398.40951 -0.00111 0.00000 0.00000 0.00000 - C 2.76284 2.69343 10.49627 0.03901 -0.04423 0.01332 -30.57830 263.37996 79.66201 -0.00743 0.00000 0.00000 0.00000 - C 5.60335 2.58379 10.71532 -0.00950 0.03600 -0.03520 284.26640 -421.37558 200.87295 -0.01542 0.00000 0.00000 0.00000 - C 3.46472 3.92343 10.45124 0.01904 -0.04690 0.01265 1105.33289 641.04845 -494.07494 0.01513 0.00000 0.00000 0.00000 - C 4.88951 3.83332 10.52016 0.01206 0.01112 0.01311 113.74090 89.00255 249.63426 -0.02115 0.00000 0.00000 0.00000 - C 1.48606 -0.17141 -0.58476 0.00843 0.00930 -0.00525 790.09696 -282.94655 -434.68538 -0.01862 0.00000 0.00000 0.00000 - C 4.34050 -0.14410 -0.66239 -0.02836 -0.03194 0.00612 98.19528 31.33531 10.35481 -0.01209 0.00000 0.00000 0.00000 - C 2.19289 1.09164 -0.64691 -0.01331 -0.03429 0.01424 -1002.73834 918.22917 -400.34587 0.00919 0.00000 0.00000 0.00000 - C 3.60721 1.06075 -0.66390 0.00972 0.01230 -0.00471 60.23163 -939.62702 -1407.21165 0.00898 0.00000 0.00000 0.00000 - C 6.99067 0.21324 10.49760 0.07101 -0.00792 0.02396 6.81121 57.55177 -445.51282 0.00156 0.00000 0.00000 0.00000 - C 1.35805 0.14309 10.55097 -0.00313 0.02249 -0.00689 -121.32182 -214.77486 269.80838 0.01389 0.00000 0.00000 0.00000 - C 7.76317 1.43969 10.63382 -0.01172 -0.01636 -0.02983 731.18883 429.29967 452.02853 -0.00482 0.00000 0.00000 0.00000 - C 0.68479 1.37941 10.52544 -0.03046 0.02274 0.02669 -307.51787 -562.28614 -371.75299 -0.01633 0.00000 0.00000 0.00000 - C 1.47961 2.29900 -0.53585 0.01380 -0.00005 -0.01443 -729.63519 -1098.43103 633.35149 -0.00231 0.00000 0.00000 0.00000 - C 4.30927 2.29314 -0.68297 0.03749 -0.01343 0.01043 -879.80382 -486.52226 -526.87632 -0.00620 0.00000 0.00000 0.00000 - C 2.24678 3.52036 -0.65820 -0.08162 0.00563 0.01114 -302.13013 907.96369 -492.05655 0.00537 0.00000 0.00000 0.00000 - C 3.60704 3.50300 -0.69290 0.04856 0.03149 -0.00281 -174.38566 -684.53769 -343.44466 0.01308 0.00000 0.00000 0.00000 - C 7.02021 2.65773 10.56263 0.02533 0.00098 0.02460 -228.39719 828.16593 422.05143 0.00360 0.00000 0.00000 0.00000 - C 1.38195 2.63634 10.62820 -0.01735 -0.01879 -0.02324 -298.62287 307.95046 -588.85407 0.00892 0.00000 0.00000 0.00000 - C 7.77243 3.90613 10.53590 -0.04413 -0.01677 0.00111 893.35748 -181.78411 631.80818 -0.01508 0.00000 0.00000 0.00000 - C 0.66588 3.84593 10.60794 -0.02002 0.01072 -0.00875 198.21129 -609.80750 -180.83566 0.00555 0.00000 0.00000 0.00000 -32 -time= 872.000 (fs) Energy= -186.52857 (Hartree) Temperature= 440.532 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.72191 -0.16906 -0.50565 0.02239 -0.00422 -0.01581 -652.74436 784.52302 275.63613 0.00357 0.00000 0.00000 0.00000 - C 0.03956 -0.18499 -0.49567 0.03672 -0.02189 0.01248 -956.78918 -213.64679 64.73877 0.00458 0.00000 0.00000 0.00000 - C 6.46045 1.03387 -0.43687 -0.01767 0.01872 0.00190 -47.40016 44.66277 869.68131 0.00996 0.00000 0.00000 0.00000 - C 7.85294 1.00660 -0.29207 0.02451 0.02758 -0.03882 -313.67113 4.31053 1223.65455 -0.00041 0.00000 0.00000 0.00000 - C 2.75436 0.18851 10.48048 0.02084 0.01807 0.00351 362.37363 -134.25669 -933.16017 0.01391 0.00000 0.00000 0.00000 - C 5.61232 0.17294 10.56523 -0.01811 -0.03783 -0.00079 152.36662 159.34080 1006.66730 0.01547 0.00000 0.00000 0.00000 - C 3.51103 1.39126 10.53567 -0.05911 0.03809 0.00314 360.07015 -39.18346 -693.72676 -0.01940 0.00000 0.00000 0.00000 - C 4.87969 1.34913 10.69169 0.02622 0.03218 -0.01754 -315.11248 -230.65567 1039.91151 0.02274 0.00000 0.00000 0.00000 - C 5.78506 2.28771 -0.57766 -0.04675 -0.01202 -0.00080 518.97238 20.03340 -762.04928 -0.01344 0.00000 0.00000 0.00000 - C 0.06508 2.24882 -0.45123 -0.01564 0.00883 0.00882 412.89669 205.13188 292.56118 -0.00968 0.00000 0.00000 0.00000 - C 6.44980 3.52162 -0.57400 0.00911 -0.00785 0.01680 209.84275 -686.56689 -168.39356 0.00518 0.00000 0.00000 0.00000 - C -0.64223 3.48687 -0.51123 -0.00709 0.00619 0.00296 -39.71750 1375.60628 414.03502 0.00136 0.00000 0.00000 0.00000 - C 2.76415 2.69424 10.49762 0.03936 -0.04173 0.01090 130.70924 80.49781 134.63849 -0.01208 0.00000 0.00000 0.00000 - C 5.60580 2.58106 10.71588 -0.01274 0.03916 -0.03325 244.97038 -272.53303 55.22595 -0.01677 0.00000 0.00000 0.00000 - C 3.47657 3.92790 10.44682 0.00728 -0.05277 0.01355 1184.06460 447.12637 -441.86796 0.01743 0.00000 0.00000 0.00000 - C 4.89115 3.83467 10.52319 0.01768 0.00962 0.01310 163.60201 134.96549 303.74893 -0.01898 0.00000 0.00000 0.00000 - C 1.49431 -0.17386 -0.58932 -0.00872 0.01607 -0.00378 824.96707 -244.52310 -456.50178 -0.01853 0.00000 0.00000 0.00000 - C 4.34031 -0.14510 -0.66204 -0.03061 -0.03589 0.00377 -19.06311 -100.75609 35.55252 -0.00817 0.00000 0.00000 0.00000 - C 2.18231 1.09941 -0.65033 0.00252 -0.05000 0.01271 -1057.76129 776.42339 -341.56626 0.01038 0.00000 0.00000 0.00000 - C 3.60822 1.05187 -0.67816 -0.00051 0.02172 -0.00166 100.42513 -888.78068 -1426.77919 0.00720 0.00000 0.00000 0.00000 - C 6.99367 0.21349 10.49413 0.07193 -0.00578 0.02733 300.39726 24.78997 -346.53146 -0.00224 0.00000 0.00000 0.00000 - C 1.35671 0.14187 10.55338 0.00157 0.01975 -0.00924 -134.27594 -121.78809 241.20183 0.00973 0.00000 0.00000 0.00000 - C 7.77000 1.44330 10.63710 -0.02179 -0.01800 -0.03104 682.71104 361.64800 328.58245 -0.00410 0.00000 0.00000 0.00000 - C 0.68045 1.37472 10.52282 -0.02359 0.02765 0.02729 -433.47327 -468.29842 -261.52006 -0.01395 0.00000 0.00000 0.00000 - C 1.47289 2.28801 -0.53011 0.01679 0.02036 -0.01671 -672.59441 -1098.64281 573.60233 0.00097 0.00000 0.00000 0.00000 - C 4.30202 2.28771 -0.68781 0.04556 -0.01346 0.00924 -724.80492 -542.06216 -483.86411 -0.00693 0.00000 0.00000 0.00000 - C 2.24038 3.52967 -0.66267 -0.07140 -0.00904 0.01188 -639.59561 931.20327 -446.10384 0.00251 0.00000 0.00000 0.00000 - C 3.60731 3.49746 -0.69645 0.04082 0.03499 -0.00257 26.37322 -554.35239 -355.17455 0.01144 0.00000 0.00000 0.00000 - C 7.01897 2.66605 10.56787 0.03033 -0.00799 0.02442 -123.68104 832.21862 523.65879 0.00314 0.00000 0.00000 0.00000 - C 1.37825 2.63864 10.62135 -0.00900 -0.02640 -0.02225 -370.36050 230.23859 -685.05703 0.00822 0.00000 0.00000 0.00000 - C 7.77954 3.90362 10.54226 -0.05243 -0.01169 -0.00127 710.88395 -251.15239 636.29540 -0.01303 0.00000 0.00000 0.00000 - C 0.66704 3.84028 10.60577 -0.01851 0.01779 -0.00779 115.41881 -565.52153 -217.09646 0.00990 0.00000 0.00000 0.00000 -32 -time= 873.000 (fs) Energy= -186.52366 (Hartree) Temperature= 407.111 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.71631 -0.16139 -0.50355 0.03003 -0.01611 -0.01538 -560.16038 767.06554 210.20699 0.00104 0.00000 0.00000 0.00000 - C 0.03151 -0.18803 -0.49451 0.04719 -0.00994 0.01359 -804.95706 -304.19407 116.29066 0.00541 0.00000 0.00000 0.00000 - C 6.45924 1.03509 -0.42810 -0.01813 0.01895 -0.00011 -120.45082 122.05310 877.48997 0.01324 0.00000 0.00000 0.00000 - C 7.85081 1.00778 -0.28144 0.02676 0.02828 -0.04055 -212.31811 118.29495 1063.06871 -0.00310 0.00000 0.00000 0.00000 - C 2.75884 0.18792 10.47130 0.01650 0.01821 0.00480 448.55740 -59.58367 -918.72399 0.01187 0.00000 0.00000 0.00000 - C 5.61309 0.17297 10.57526 -0.01300 -0.03675 -0.00224 77.50316 2.89280 1003.34950 0.01432 0.00000 0.00000 0.00000 - C 3.51218 1.39245 10.52886 -0.06018 0.03742 0.00524 115.68580 118.25957 -680.80958 -0.01621 0.00000 0.00000 0.00000 - C 4.87762 1.34816 10.70136 0.03061 0.03324 -0.01970 -206.71225 -97.62963 967.31177 0.02203 0.00000 0.00000 0.00000 - C 5.78832 2.28742 -0.58531 -0.05113 -0.01443 0.00159 325.67475 -29.67627 -765.41004 -0.01256 0.00000 0.00000 0.00000 - C 0.06856 2.25124 -0.44794 -0.02569 0.00891 0.01044 348.21936 241.62456 328.95888 -0.01168 0.00000 0.00000 0.00000 - C 6.45227 3.51443 -0.57498 0.00306 0.00735 0.01747 247.49457 -719.06140 -98.97980 0.00287 0.00000 0.00000 0.00000 - C -0.64292 3.50088 -0.50697 -0.00724 -0.01305 0.00228 -69.02045 1401.17207 426.21901 0.00423 0.00000 0.00000 0.00000 - C 2.76708 2.69332 10.49941 0.03681 -0.03828 0.00831 293.44062 -92.07248 179.62193 -0.01589 0.00000 0.00000 0.00000 - C 5.60773 2.57996 10.71505 -0.01415 0.04061 -0.03083 192.31756 -110.66536 -82.31567 -0.01760 0.00000 0.00000 0.00000 - C 3.48871 3.93019 10.44296 -0.00471 -0.05553 0.01441 1214.18469 228.91795 -385.90332 0.01883 0.00000 0.00000 0.00000 - C 4.89352 3.83642 10.52677 0.02235 0.00769 0.01280 236.70942 174.69431 357.83343 -0.01541 0.00000 0.00000 0.00000 - C 1.50220 -0.17564 -0.59405 -0.02544 0.02229 -0.00202 788.89854 -178.10346 -472.17707 -0.01699 0.00000 0.00000 0.00000 - C 4.33885 -0.14759 -0.66153 -0.03074 -0.03786 0.00154 -145.61393 -249.15263 51.08742 -0.00380 0.00000 0.00000 0.00000 - C 2.17184 1.10510 -0.65322 0.01862 -0.06318 0.01060 -1047.32129 569.67422 -289.06484 0.01094 0.00000 0.00000 0.00000 - C 3.60920 1.04388 -0.69250 -0.01028 0.02934 0.00149 98.33794 -798.99678 -1433.70058 0.00498 0.00000 0.00000 0.00000 - C 6.99965 0.21350 10.49180 0.06740 -0.00419 0.03028 597.81681 0.86140 -233.58149 -0.00629 0.00000 0.00000 0.00000 - C 1.35543 0.14147 10.55541 0.00598 0.01661 -0.01145 -127.77277 -40.15754 202.94637 0.00531 0.00000 0.00000 0.00000 - C 7.77593 1.44617 10.63911 -0.03078 -0.01886 -0.03128 592.61334 287.19142 200.19552 -0.00294 0.00000 0.00000 0.00000 - C 0.67514 1.37118 10.52134 -0.01552 0.03114 0.02713 -531.01461 -353.98886 -148.75086 -0.01078 0.00000 0.00000 0.00000 - C 1.46685 2.27787 -0.52507 0.01786 0.03895 -0.01836 -603.18114 -1014.49557 504.46377 0.00431 0.00000 0.00000 0.00000 - C 4.29665 2.28174 -0.69226 0.05085 -0.01188 0.00777 -536.43898 -597.72454 -445.72830 -0.00699 0.00000 0.00000 0.00000 - C 2.23103 3.53861 -0.66664 -0.05502 -0.02373 0.01207 -934.80027 893.78226 -397.06590 -0.00050 0.00000 0.00000 0.00000 - C 3.60926 3.49336 -0.70011 0.02938 0.03622 -0.00217 195.16124 -409.69926 -365.88257 0.00861 0.00000 0.00000 0.00000 - C 7.01899 2.67404 10.57411 0.03264 -0.01680 0.02370 1.70211 799.16424 624.56178 0.00238 0.00000 0.00000 0.00000 - C 1.37417 2.63985 10.61358 -0.00032 -0.03198 -0.02099 -407.55227 121.05463 -777.11410 0.00691 0.00000 0.00000 0.00000 - C 7.78448 3.90063 10.54857 -0.05722 -0.00639 -0.00325 494.11377 -299.49496 630.98125 -0.01018 0.00000 0.00000 0.00000 - C 0.66742 3.83536 10.60328 -0.01638 0.02393 -0.00693 38.88325 -492.00652 -249.37886 0.01366 0.00000 0.00000 0.00000 -32 -time= 874.000 (fs) Energy= -186.51979 (Hartree) Temperature= 377.438 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.71195 -0.15438 -0.50208 0.03516 -0.02656 -0.01474 -435.99574 700.43412 146.58295 -0.00140 0.00000 0.00000 0.00000 - C 0.02541 -0.19148 -0.49278 0.05497 0.00402 0.01456 -609.87960 -345.33033 172.45369 0.00599 0.00000 0.00000 0.00000 - C 6.45729 1.03710 -0.41933 -0.01721 0.01820 -0.00223 -195.40918 200.36099 877.01815 0.01593 0.00000 0.00000 0.00000 - C 7.84980 1.01013 -0.27248 0.02742 0.02746 -0.04179 -101.69478 235.19037 895.39245 -0.00631 0.00000 0.00000 0.00000 - C 2.76401 0.18807 10.46231 0.01160 0.01635 0.00616 516.74822 15.66764 -898.90191 0.00942 0.00000 0.00000 0.00000 - C 5.61333 0.17148 10.58520 -0.00582 -0.03261 -0.00358 23.72919 -149.06630 994.05057 0.01238 0.00000 0.00000 0.00000 - C 3.51085 1.39518 10.52227 -0.05622 0.03508 0.00757 -133.15310 272.96034 -659.18242 -0.01218 0.00000 0.00000 0.00000 - C 4.87682 1.34855 10.71022 0.03212 0.03298 -0.02218 -80.17070 39.77854 885.84207 0.01986 0.00000 0.00000 0.00000 - C 5.78946 2.28652 -0.59290 -0.05290 -0.01577 0.00407 114.27791 -89.35263 -758.86850 -0.01128 0.00000 0.00000 0.00000 - C 0.07098 2.25402 -0.44422 -0.03364 0.00881 0.01159 241.98116 278.44430 372.09351 -0.01290 0.00000 0.00000 0.00000 - C 6.45487 3.50754 -0.57525 -0.00296 0.02081 0.01780 260.12457 -688.68201 -26.76942 0.00041 0.00000 0.00000 0.00000 - C -0.64391 3.51436 -0.50261 -0.00784 -0.03187 0.00182 -98.95186 1347.18996 435.60215 0.00734 0.00000 0.00000 0.00000 - C 2.77154 2.69081 10.50155 0.03166 -0.03397 0.00561 445.61917 -250.35190 213.95725 -0.01858 0.00000 0.00000 0.00000 - C 5.60906 2.58053 10.71296 -0.01352 0.04025 -0.02797 133.80825 57.22294 -209.80310 -0.01784 0.00000 0.00000 0.00000 - C 3.50065 3.93019 10.43970 -0.01624 -0.05513 0.01515 1194.70349 -0.69566 -326.36176 0.01909 0.00000 0.00000 0.00000 - C 4.89681 3.83848 10.53088 0.02548 0.00541 0.01222 329.10212 206.47095 410.72204 -0.01064 0.00000 0.00000 0.00000 - C 1.50904 -0.17650 -0.59885 -0.04085 0.02740 -0.00007 683.71165 -85.95494 -480.57389 -0.01408 0.00000 0.00000 0.00000 - C 4.33613 -0.15165 -0.66095 -0.02874 -0.03742 -0.00056 -272.72677 -405.70711 57.39934 0.00060 0.00000 0.00000 0.00000 - C 2.16214 1.10819 -0.65567 0.03324 -0.07210 0.00820 -970.35148 308.44258 -245.27343 0.01092 0.00000 0.00000 0.00000 - C 3.60976 1.03710 -0.70678 -0.01854 0.03450 0.00465 55.80700 -677.69142 -1427.55461 0.00258 0.00000 0.00000 0.00000 - C 7.00842 0.21334 10.49071 0.05797 -0.00316 0.03276 876.47548 -16.49599 -108.43188 -0.01033 0.00000 0.00000 0.00000 - C 1.35440 0.14175 10.55697 0.00976 0.01339 -0.01347 -103.05447 28.47480 155.58850 0.00094 0.00000 0.00000 0.00000 - C 7.78058 1.44827 10.63981 -0.03812 -0.01898 -0.03067 465.34811 209.17279 70.81560 -0.00137 0.00000 0.00000 0.00000 - C 0.66919 1.36893 10.52097 -0.00665 0.03304 0.02629 -595.18905 -225.26806 -36.61278 -0.00712 0.00000 0.00000 0.00000 - C 1.46156 2.26933 -0.52078 0.01768 0.05418 -0.01949 -529.36412 -853.49228 428.53253 0.00713 0.00000 0.00000 0.00000 - C 4.29339 2.27527 -0.69640 0.05318 -0.00865 0.00612 -326.22191 -646.87748 -413.63784 -0.00655 0.00000 0.00000 0.00000 - C 2.21941 3.54656 -0.67011 -0.03500 -0.03779 0.01179 -1162.31300 795.66631 -347.20787 -0.00339 0.00000 0.00000 0.00000 - C 3.61242 3.49076 -0.70386 0.01606 0.03497 -0.00165 316.60717 -259.98839 -374.87093 0.00502 0.00000 0.00000 0.00000 - C 7.02036 2.68134 10.58134 0.03199 -0.02517 0.02247 136.63411 729.69949 722.50712 0.00139 0.00000 0.00000 0.00000 - C 1.37009 2.63974 10.60494 0.00785 -0.03493 -0.01934 -408.87655 -11.19545 -863.92001 0.00511 0.00000 0.00000 0.00000 - C 7.78705 3.89737 10.55475 -0.05808 -0.00104 -0.00481 257.51108 -325.93393 617.49177 -0.00669 0.00000 0.00000 0.00000 - C 0.66714 3.83142 10.60050 -0.01375 0.02853 -0.00619 -28.83639 -393.09224 -278.07933 0.01656 0.00000 0.00000 0.00000 -32 -time= 875.000 (fs) Energy= -186.51780 (Hartree) Temperature= 357.529 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.70904 -0.14848 -0.50123 0.03748 -0.03518 -0.01397 -290.61798 590.57807 85.62174 -0.00363 0.00000 0.00000 0.00000 - C 0.02159 -0.19477 -0.49046 0.05992 0.01849 0.01527 -382.59843 -328.74829 232.62376 0.00618 0.00000 0.00000 0.00000 - C 6.45463 1.03985 -0.41065 -0.01492 0.01639 -0.00443 -266.56103 275.59234 867.79894 0.01791 0.00000 0.00000 0.00000 - C 7.84991 1.01362 -0.26526 0.02637 0.02537 -0.04249 11.67302 348.67912 722.60807 -0.00963 0.00000 0.00000 0.00000 - C 2.76966 0.18891 10.45357 0.00644 0.01274 0.00759 564.71646 83.25645 -873.46453 0.00670 0.00000 0.00000 0.00000 - C 5.61333 0.16864 10.59499 0.00252 -0.02557 -0.00479 -0.33727 -283.91677 979.23270 0.00984 0.00000 0.00000 0.00000 - C 3.50720 1.39936 10.51599 -0.04752 0.03092 0.01012 -365.61566 417.97267 -627.88432 -0.00745 0.00000 0.00000 0.00000 - C 4.87735 1.35031 10.71816 0.03093 0.03143 -0.02494 52.62931 176.11975 794.13338 0.01622 0.00000 0.00000 0.00000 - C 5.78842 2.28498 -0.60032 -0.05217 -0.01580 0.00667 -104.44493 -154.60177 -742.04279 -0.00970 0.00000 0.00000 0.00000 - C 0.07201 2.25717 -0.44002 -0.03890 0.00850 0.01223 102.88478 314.84380 420.00144 -0.01314 0.00000 0.00000 0.00000 - C 6.45735 3.50151 -0.57478 -0.00881 0.03166 0.01779 247.87544 -602.67517 46.82787 -0.00204 0.00000 0.00000 0.00000 - C -0.64522 3.52651 -0.49818 -0.00865 -0.04873 0.00156 -131.37971 1215.40500 443.10745 0.01045 0.00000 0.00000 0.00000 - C 2.77730 2.68691 10.50393 0.02434 -0.02869 0.00280 576.49449 -390.81763 237.12533 -0.01992 0.00000 0.00000 0.00000 - C 5.60984 2.58276 10.70970 -0.01096 0.03809 -0.02470 77.88625 223.61977 -325.45499 -0.01744 0.00000 0.00000 0.00000 - C 3.51193 3.92790 10.43706 -0.02655 -0.05181 0.01579 1127.56516 -228.67127 -263.73159 0.01806 0.00000 0.00000 0.00000 - C 4.90115 3.84077 10.53549 0.02666 0.00285 0.01129 434.44771 228.82522 461.22454 -0.00493 0.00000 0.00000 0.00000 - C 1.51419 -0.17623 -0.60366 -0.05403 0.03056 0.00199 514.79321 27.30531 -480.85706 -0.00999 0.00000 0.00000 0.00000 - C 4.33221 -0.15726 -0.66040 -0.02477 -0.03428 -0.00247 -391.56901 -560.44964 55.07753 0.00473 0.00000 0.00000 0.00000 - C 2.15381 1.10829 -0.65779 0.04491 -0.07514 0.00579 -832.92768 10.33044 -211.38799 0.01042 0.00000 0.00000 0.00000 - C 3.60955 1.03175 -0.72086 -0.02454 0.03667 0.00784 -20.83965 -535.09014 -1408.32666 0.00021 0.00000 0.00000 0.00000 - C 7.01958 0.21304 10.49098 0.04458 -0.00271 0.03466 1116.15483 -29.59634 26.99129 -0.01401 0.00000 0.00000 0.00000 - C 1.35378 0.14259 10.55797 0.01266 0.01039 -0.01524 -62.70978 83.78843 99.88873 -0.00307 0.00000 0.00000 0.00000 - C 7.78366 1.44957 10.63925 -0.04325 -0.01835 -0.02916 307.74554 130.68741 -56.00847 0.00047 0.00000 0.00000 0.00000 - C 0.66296 1.36804 10.52169 0.00252 0.03326 0.02478 -622.70809 -88.70429 72.07633 -0.00325 0.00000 0.00000 0.00000 - C 1.45700 2.26304 -0.51731 0.01704 0.06472 -0.02030 -456.29153 -629.51896 347.92881 0.00892 0.00000 0.00000 0.00000 - C 4.29233 2.26844 -0.70028 0.05255 -0.00395 0.00432 -106.37002 -682.68123 -388.34735 -0.00582 0.00000 0.00000 0.00000 - C 2.20634 3.55296 -0.67309 -0.01400 -0.05027 0.01114 -1307.01427 639.38482 -298.48001 -0.00605 0.00000 0.00000 0.00000 - C 3.61626 3.48961 -0.70768 0.00254 0.03114 -0.00112 383.00866 -115.43744 -381.71753 0.00119 0.00000 0.00000 0.00000 - C 7.02305 2.68760 10.58949 0.02851 -0.03282 0.02073 268.88626 625.60425 815.37906 0.00021 0.00000 0.00000 0.00000 - C 1.36632 2.63818 10.59550 0.01472 -0.03486 -0.01734 -376.43765 -155.65826 -943.88516 0.00292 0.00000 0.00000 0.00000 - C 7.78723 3.89406 10.56072 -0.05484 0.00408 -0.00589 17.37444 -330.27982 597.60920 -0.00271 0.00000 0.00000 0.00000 - C 0.66628 3.82867 10.59746 -0.01078 0.03106 -0.00559 -85.71286 -275.14582 -303.66771 0.01837 0.00000 0.00000 0.00000 -32 -time= 876.000 (fs) Energy= -186.51820 (Hartree) Temperature= 352.060 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.70769 -0.14403 -0.50095 0.03707 -0.04174 -0.01309 -135.66362 445.09622 27.86188 -0.00559 0.00000 0.00000 0.00000 - C 0.02024 -0.19729 -0.48750 0.06167 0.03161 0.01567 -134.86064 -252.31723 295.76599 0.00587 0.00000 0.00000 0.00000 - C 6.45134 1.04329 -0.40216 -0.01155 0.01353 -0.00666 -328.22927 343.35383 849.50179 0.01907 0.00000 0.00000 0.00000 - C 7.85112 1.01816 -0.25979 0.02363 0.02226 -0.04261 120.70267 453.56948 546.95965 -0.01263 0.00000 0.00000 0.00000 - C 2.77557 0.19026 10.44515 0.00126 0.00782 0.00908 591.33373 135.92644 -842.07742 0.00379 0.00000 0.00000 0.00000 - C 5.61343 0.16474 10.60459 0.01112 -0.01608 -0.00586 10.06657 -389.67166 959.41937 0.00690 0.00000 0.00000 0.00000 - C 3.50157 1.40481 10.51013 -0.03477 0.02469 0.01279 -562.08694 545.78632 -586.03670 -0.00218 0.00000 0.00000 0.00000 - C 4.87915 1.35338 10.72507 0.02753 0.02875 -0.02792 180.52245 306.06411 691.03264 0.01124 0.00000 0.00000 0.00000 - C 5.78522 2.28278 -0.60747 -0.04899 -0.01431 0.00932 -320.13051 -219.93203 -714.46042 -0.00791 0.00000 0.00000 0.00000 - C 0.07143 2.26067 -0.43532 -0.04105 0.00812 0.01232 -57.95320 349.97662 470.57610 -0.01226 0.00000 0.00000 0.00000 - C 6.45947 3.49679 -0.57358 -0.01435 0.03949 0.01740 211.43459 -471.80265 120.39357 -0.00429 0.00000 0.00000 0.00000 - C -0.64690 3.53665 -0.49369 -0.00921 -0.06200 0.00151 -167.15173 1013.90935 449.55582 0.01317 0.00000 0.00000 0.00000 - C 2.78407 2.68181 10.50641 0.01531 -0.02239 -0.00007 677.12253 -509.46588 248.71793 -0.01975 0.00000 0.00000 0.00000 - C 5.61017 2.58658 10.70543 -0.00667 0.03421 -0.02106 32.58376 381.09602 -427.58572 -0.01636 0.00000 0.00000 0.00000 - C 3.52211 3.92347 10.43508 -0.03484 -0.04596 0.01628 1017.80721 -442.91248 -198.45695 0.01568 0.00000 0.00000 0.00000 - C 4.90660 3.84318 10.54057 0.02537 0.00025 0.01003 544.66342 240.58536 507.93491 0.00137 0.00000 0.00000 0.00000 - C 1.51710 -0.17469 -0.60839 -0.06410 0.03075 0.00404 291.42335 153.64415 -472.60728 -0.00502 0.00000 0.00000 0.00000 - C 4.32727 -0.16428 -0.65995 -0.01916 -0.02828 -0.00418 -493.98568 -702.18906 44.88171 0.00839 0.00000 0.00000 0.00000 - C 2.14733 1.10529 -0.65966 0.05265 -0.07144 0.00365 -647.24655 -300.37122 -187.45806 0.00961 0.00000 0.00000 0.00000 - C 3.60833 1.02791 -0.73462 -0.02787 0.03583 0.01104 -122.29951 -383.48658 -1375.91825 -0.00201 0.00000 0.00000 0.00000 - C 7.03258 0.21263 10.49268 0.02836 -0.00280 0.03596 1300.46222 -40.83835 170.31632 -0.01697 0.00000 0.00000 0.00000 - C 1.35367 0.14386 10.55833 0.01453 0.00781 -0.01674 -10.37115 126.72548 36.87180 -0.00648 0.00000 0.00000 0.00000 - C 7.78495 1.45012 10.63749 -0.04570 -0.01698 -0.02688 128.92444 54.79613 -176.55762 0.00239 0.00000 0.00000 0.00000 - C 0.65684 1.36853 10.52344 0.01140 0.03182 0.02271 -612.27389 48.79614 174.54308 0.00053 0.00000 0.00000 0.00000 - C 1.45314 2.25942 -0.51467 0.01658 0.06958 -0.02094 -385.83559 -361.93916 264.00871 0.00939 0.00000 0.00000 0.00000 - C 4.29344 2.26145 -0.70399 0.04898 0.00183 0.00244 110.89033 -699.04842 -370.48127 -0.00498 0.00000 0.00000 0.00000 - C 2.19269 3.55727 -0.67562 0.00569 -0.05990 0.01026 -1364.89381 431.50162 -252.41986 -0.00844 0.00000 0.00000 0.00000 - C 3.62019 3.48974 -0.71154 -0.00999 0.02479 -0.00056 393.52627 13.28412 -386.35510 -0.00236 0.00000 0.00000 0.00000 - C 7.02691 2.69250 10.59850 0.02243 -0.03944 0.01847 386.75292 489.89523 901.10445 -0.00109 0.00000 0.00000 0.00000 - C 1.36317 2.63518 10.58535 0.01985 -0.03164 -0.01494 -315.58538 -299.82556 -1015.55226 0.00048 0.00000 0.00000 0.00000 - C 7.78513 3.89093 10.56646 -0.04766 0.00872 -0.00656 -209.37369 -313.44017 573.27729 0.00153 0.00000 0.00000 0.00000 - C 0.66498 3.82721 10.59419 -0.00751 0.03129 -0.00516 -130.27528 -146.76614 -326.75609 0.01893 0.00000 0.00000 0.00000 -32 -time= 877.000 (fs) Energy= -186.52094 (Hartree) Temperature= 362.714 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.70786 -0.14130 -0.50121 0.03425 -0.04609 -0.01211 17.60733 272.47838 -26.23408 -0.00724 0.00000 0.00000 0.00000 - C 0.02144 -0.19851 -0.48389 0.05981 0.04168 0.01574 120.10874 -121.63312 360.60429 0.00502 0.00000 0.00000 0.00000 - C 6.44758 1.04728 -0.39394 -0.00742 0.00967 -0.00890 -375.97013 399.27252 821.99611 0.01930 0.00000 0.00000 0.00000 - C 7.85331 1.02361 -0.25608 0.01940 0.01836 -0.04211 218.40706 545.57719 370.84029 -0.01492 0.00000 0.00000 0.00000 - C 2.78154 0.19195 10.43711 -0.00369 0.00200 0.01065 596.53310 168.23109 -804.50523 0.00076 0.00000 0.00000 0.00000 - C 5.61399 0.16018 10.61394 0.01912 -0.00477 -0.00674 56.03424 -456.18139 935.23297 0.00371 0.00000 0.00000 0.00000 - C 3.49452 1.41129 10.50480 -0.01904 0.01625 0.01539 -705.82827 647.84891 -533.12515 0.00339 0.00000 0.00000 0.00000 - C 4.88209 1.35762 10.73083 0.02264 0.02515 -0.03089 294.36487 424.92157 575.62165 0.00517 0.00000 0.00000 0.00000 - C 5.77999 2.27999 -0.61423 -0.04347 -0.01140 0.01201 -522.67835 -279.14167 -675.88772 -0.00595 0.00000 0.00000 0.00000 - C 0.06916 2.26450 -0.43010 -0.04003 0.00775 0.01180 -227.67857 383.53718 521.53075 -0.01022 0.00000 0.00000 0.00000 - C 6.46099 3.49371 -0.57166 -0.01942 0.04407 0.01667 152.09535 -308.56879 192.38541 -0.00615 0.00000 0.00000 0.00000 - C -0.64895 3.54422 -0.48913 -0.00896 -0.07023 0.00168 -205.24709 757.52319 455.82140 0.01512 0.00000 0.00000 0.00000 - C 2.79148 2.67579 10.50890 0.00495 -0.01492 -0.00292 740.41111 -602.07388 248.46875 -0.01801 0.00000 0.00000 0.00000 - C 5.61022 2.59180 10.70028 -0.00110 0.02870 -0.01709 4.98665 522.50060 -514.61949 -0.01457 0.00000 0.00000 0.00000 - C 3.53084 3.91714 10.43377 -0.04055 -0.03807 0.01664 873.75962 -632.97570 -131.11129 0.01203 0.00000 0.00000 0.00000 - C 4.91309 3.84559 10.54606 0.02150 -0.00224 0.00843 649.55842 241.61058 549.45591 0.00786 0.00000 0.00000 0.00000 - C 1.51737 -0.17188 -0.61294 -0.07025 0.02718 0.00595 26.40324 280.77112 -455.88800 0.00043 0.00000 0.00000 0.00000 - C 4.32154 -0.17247 -0.65968 -0.01230 -0.01958 -0.00573 -573.21819 -819.13367 27.65336 0.01147 0.00000 0.00000 0.00000 - C 2.14304 1.09933 -0.66138 0.05608 -0.06092 0.00199 -429.55447 -595.76812 -172.34390 0.00866 0.00000 0.00000 0.00000 - C 3.60595 1.02556 -0.74792 -0.02833 0.03215 0.01429 -237.53210 -235.36268 -1330.25594 -0.00404 0.00000 0.00000 0.00000 - C 7.04676 0.21211 10.49587 0.01044 -0.00335 0.03652 1417.73512 -52.44193 319.01916 -0.01887 0.00000 0.00000 0.00000 - C 1.35417 0.14545 10.55801 0.01533 0.00573 -0.01791 49.72116 158.98729 -32.31700 -0.00908 0.00000 0.00000 0.00000 - C 7.78435 1.44997 10.63461 -0.04500 -0.01492 -0.02393 -60.00868 -15.42527 -287.66874 0.00423 0.00000 0.00000 0.00000 - C 0.65119 1.37034 10.52612 0.01924 0.02886 0.02014 -565.16121 180.35051 268.46852 0.00396 0.00000 0.00000 0.00000 - C 1.44997 2.25868 -0.51289 0.01656 0.06851 -0.02151 -317.27681 -74.28512 177.46236 0.00850 0.00000 0.00000 0.00000 - C 4.29657 2.25454 -0.70759 0.04256 0.00815 0.00055 313.39796 -691.49066 -360.35795 -0.00414 0.00000 0.00000 0.00000 - C 2.17928 3.55911 -0.67772 0.02237 -0.06541 0.00922 -1341.35644 183.82746 -209.98143 -0.01064 0.00000 0.00000 0.00000 - C 3.62371 3.49090 -0.71543 -0.02085 0.01625 -0.00005 352.20694 115.74154 -388.63522 -0.00520 0.00000 0.00000 0.00000 - C 7.03171 2.69576 10.60828 0.01434 -0.04468 0.01572 479.46946 326.80058 977.51892 -0.00244 0.00000 0.00000 0.00000 - C 1.36083 2.63088 10.57457 0.02295 -0.02549 -0.01217 -233.51863 -430.66805 -1077.29917 -0.00207 0.00000 0.00000 0.00000 - C 7.78107 3.88816 10.57192 -0.03706 0.01251 -0.00684 -406.42998 -277.39249 546.18808 0.00574 0.00000 0.00000 0.00000 - C 0.66336 3.82703 10.59071 -0.00411 0.02925 -0.00489 -161.34141 -17.43718 -348.03762 0.01820 0.00000 0.00000 0.00000 -32 -time= 878.000 (fs) Energy= -186.52532 (Hartree) Temperature= 387.007 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.70946 -0.14048 -0.50197 0.02953 -0.04806 -0.01099 159.23510 81.91584 -76.25737 -0.00853 0.00000 0.00000 0.00000 - C 0.02512 -0.19800 -0.47963 0.05409 0.04731 0.01542 367.39530 50.69279 425.71823 0.00366 0.00000 0.00000 0.00000 - C 6.44352 1.05167 -0.38608 -0.00293 0.00494 -0.01120 -406.64231 439.21642 785.23265 0.01850 0.00000 0.00000 0.00000 - C 7.85629 1.02983 -0.25411 0.01394 0.01387 -0.04095 298.60410 621.45554 196.77489 -0.01623 0.00000 0.00000 0.00000 - C 2.78735 0.19371 10.42950 -0.00821 -0.00403 0.01226 581.29883 176.49922 -760.42207 -0.00235 0.00000 0.00000 0.00000 - C 5.61534 0.15542 10.62301 0.02579 0.00753 -0.00745 135.09835 -475.92411 907.40201 0.00041 0.00000 0.00000 0.00000 - C 3.48667 1.41844 10.50010 -0.00153 0.00563 0.01777 -784.53445 715.02739 -469.44431 0.00902 0.00000 0.00000 0.00000 - C 4.88597 1.36291 10.73530 0.01702 0.02081 -0.03368 387.99302 528.86601 447.97189 -0.00163 0.00000 0.00000 0.00000 - C 5.77297 2.27672 -0.62049 -0.03569 -0.00729 0.01472 -702.41028 -326.31382 -626.17252 -0.00380 0.00000 0.00000 0.00000 - C 0.06522 2.26866 -0.42440 -0.03595 0.00747 0.01068 -393.17457 415.55544 570.35134 -0.00712 0.00000 0.00000 0.00000 - C 6.46171 3.49244 -0.56904 -0.02378 0.04544 0.01563 71.79982 -126.37447 261.37272 -0.00748 0.00000 0.00000 0.00000 - C 7.86863 3.54890 -0.48450 -0.00747 -0.07246 0.00205 -242.29199 467.15431 462.81503 0.01598 0.00000 0.00000 0.00000 - C 2.79909 2.66915 10.51126 -0.00625 -0.00633 -0.00566 760.88477 -663.78147 236.45063 -0.01477 0.00000 0.00000 0.00000 - C 5.61022 2.59821 10.69443 0.00529 0.02169 -0.01283 0.43428 641.14903 -585.23177 -0.01209 0.00000 0.00000 0.00000 - C 3.53791 3.90924 10.43314 -0.04334 -0.02863 0.01688 706.11887 -790.38053 -62.26468 0.00733 0.00000 0.00000 0.00000 - C 4.92048 3.84792 10.55191 0.01515 -0.00427 0.00652 738.44931 232.32776 584.37985 0.01412 0.00000 0.00000 0.00000 - C 1.51473 -0.16795 -0.61726 -0.07196 0.01953 0.00763 -264.05685 393.12338 -431.24933 0.00589 0.00000 0.00000 0.00000 - C 4.31530 -0.18147 -0.65964 -0.00469 -0.00868 -0.00718 -624.09010 -900.10296 4.02550 0.01389 0.00000 0.00000 0.00000 - C 2.14106 1.09085 -0.66302 0.05535 -0.04462 0.00086 -197.67672 -847.65152 -164.05020 0.00776 0.00000 0.00000 0.00000 - C 3.60240 1.02453 -0.76063 -0.02600 0.02619 0.01756 -354.66961 -102.45732 -1271.12366 -0.00587 0.00000 0.00000 0.00000 - C 7.06137 0.21144 10.50057 -0.00814 -0.00418 0.03637 1460.90644 -66.31464 470.06613 -0.01945 0.00000 0.00000 0.00000 - C 1.35530 0.14727 10.55695 0.01511 0.00417 -0.01873 113.09565 182.67441 -106.33063 -0.01079 0.00000 0.00000 0.00000 - C 7.78189 1.44920 10.63075 -0.04093 -0.01226 -0.02042 -246.04030 -77.13320 -386.57197 0.00582 0.00000 0.00000 0.00000 - C 0.64633 1.37333 10.52964 0.02544 0.02450 0.01721 -485.60107 299.65188 351.80525 0.00681 0.00000 0.00000 0.00000 - C 1.44748 2.26077 -0.51200 0.01686 0.06195 -0.02195 -248.79547 208.94820 88.58396 0.00647 0.00000 0.00000 0.00000 - C 4.30146 2.24796 -0.71117 0.03338 0.01434 -0.00130 489.37711 -657.82093 -358.01167 -0.00332 0.00000 0.00000 0.00000 - C 2.16679 3.55824 -0.67944 0.03507 -0.06593 0.00812 -1248.85085 -86.64997 -171.79316 -0.01263 0.00000 0.00000 0.00000 - C 3.62637 3.49273 -0.71932 -0.02965 0.00608 0.00040 265.99699 182.89029 -388.79906 -0.00718 0.00000 0.00000 0.00000 - C 7.03710 2.69718 10.61870 0.00504 -0.04807 0.01251 538.77809 142.03618 1042.57694 -0.00378 0.00000 0.00000 0.00000 - C 1.35944 2.62552 10.56330 0.02413 -0.01681 -0.00904 -138.61762 -536.07838 -1127.54451 -0.00455 0.00000 0.00000 0.00000 - C 7.77547 3.88590 10.57710 -0.02390 0.01502 -0.00680 -559.67075 -225.68710 517.95986 0.00963 0.00000 0.00000 0.00000 - C 0.66158 3.82807 10.58703 -0.00074 0.02532 -0.00479 -178.34308 103.48632 -368.21997 0.01626 0.00000 0.00000 0.00000 -32 -time= 879.000 (fs) Energy= -186.53012 (Hartree) Temperature= 418.351 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.71227 -0.14165 -0.50319 0.02345 -0.04745 -0.00975 281.32525 -116.79774 -121.63351 -0.00941 0.00000 0.00000 0.00000 - C 0.03103 -0.19554 -0.47474 0.04436 0.04798 0.01470 591.04613 246.26482 489.52225 0.00193 0.00000 0.00000 0.00000 - C 6.43933 1.05627 -0.37869 0.00156 -0.00044 -0.01351 -418.76869 459.63468 738.98051 0.01664 0.00000 0.00000 0.00000 - C 7.85985 1.03661 -0.25383 0.00755 0.00902 -0.03908 356.21786 678.75838 27.53409 -0.01648 0.00000 0.00000 0.00000 - C 2.79282 0.19531 10.42241 -0.01206 -0.00981 0.01386 547.36679 159.82510 -709.69755 -0.00545 0.00000 0.00000 0.00000 - C 5.61776 0.15097 10.63178 0.03066 0.01982 -0.00802 241.72944 -444.82407 876.63996 -0.00292 0.00000 0.00000 0.00000 - C 3.47876 1.42583 10.49614 0.01643 -0.00692 0.01974 -790.85805 738.27575 -395.93238 0.01438 0.00000 0.00000 0.00000 - C 4.89056 1.36906 10.73839 0.01135 0.01596 -0.03605 458.37517 614.87695 308.78399 -0.00871 0.00000 0.00000 0.00000 - C 5.76447 2.27316 -0.62614 -0.02585 -0.00239 0.01738 -849.98640 -356.46189 -565.27971 -0.00148 0.00000 0.00000 0.00000 - C 0.05981 2.27312 -0.41825 -0.02916 0.00727 0.00899 -541.82074 446.41115 614.55647 -0.00320 0.00000 0.00000 0.00000 - C 6.46144 3.49306 -0.56578 -0.02711 0.04374 0.01430 -26.53621 61.46746 326.05831 -0.00818 0.00000 0.00000 0.00000 - C 7.86590 3.55057 -0.47979 -0.00473 -0.06850 0.00260 -273.17365 167.54312 471.35076 0.01556 0.00000 0.00000 0.00000 - C 2.80644 2.66225 10.51339 -0.01768 0.00314 -0.00820 735.05528 -689.96660 213.10432 -0.01021 0.00000 0.00000 0.00000 - C 5.61045 2.60552 10.68804 0.01188 0.01346 -0.00835 22.31727 730.80146 -638.24183 -0.00893 0.00000 0.00000 0.00000 - C 3.54318 3.90015 10.43322 -0.04326 -0.01818 0.01699 526.91060 -908.77098 7.55523 0.00191 0.00000 0.00000 0.00000 - C 4.92849 3.85006 10.55802 0.00683 -0.00552 0.00436 801.08163 214.63336 611.38907 0.01974 0.00000 0.00000 0.00000 - C 1.50911 -0.16321 -0.62125 -0.06883 0.00831 0.00898 -561.59520 473.85881 -399.65119 0.01095 0.00000 0.00000 0.00000 - C 4.30886 -0.19083 -0.65989 0.00310 0.00353 -0.00854 -643.48543 -936.01955 -25.62373 0.01559 0.00000 0.00000 0.00000 - C 2.14137 1.08053 -0.66463 0.05102 -0.02449 0.00019 31.14600 -1032.15316 -160.44174 0.00699 0.00000 0.00000 0.00000 - C 3.59778 1.02459 -0.77262 -0.02105 0.01871 0.02073 -462.17071 5.80634 -1198.47279 -0.00749 0.00000 0.00000 0.00000 - C 7.07564 0.21061 10.50678 -0.02633 -0.00521 0.03552 1427.24592 -83.62732 620.48069 -0.01857 0.00000 0.00000 0.00000 - C 1.35706 0.14927 10.55511 0.01398 0.00310 -0.01913 175.56167 199.90909 -183.71607 -0.01161 0.00000 0.00000 0.00000 - C 7.77773 1.44792 10.62604 -0.03359 -0.00919 -0.01649 -415.26858 -127.83363 -470.94727 0.00707 0.00000 0.00000 0.00000 - C 0.64253 1.37734 10.53387 0.02951 0.01904 0.01393 -380.43741 400.91687 422.99603 0.00893 0.00000 0.00000 0.00000 - C 1.44569 2.26542 -0.51203 0.01699 0.05092 -0.02209 -179.07997 465.05222 -2.13122 0.00371 0.00000 0.00000 0.00000 - C 4.30774 2.24197 -0.71480 0.02157 0.01987 -0.00308 627.36514 -598.55290 -363.32385 -0.00249 0.00000 0.00000 0.00000 - C 2.15575 3.55465 -0.68082 0.04355 -0.06120 0.00698 -1103.84384 -359.26218 -138.16660 -0.01435 0.00000 0.00000 0.00000 - C 3.62781 3.49481 -0.72319 -0.03628 -0.00485 0.00076 143.40757 208.00843 -387.08533 -0.00828 0.00000 0.00000 0.00000 - C 7.04269 2.69662 10.62965 -0.00461 -0.04913 0.00889 559.59260 -56.73620 1094.34092 -0.00503 0.00000 0.00000 0.00000 - C 1.35906 2.61946 10.55165 0.02365 -0.00642 -0.00560 -38.84558 -605.59014 -1164.87795 -0.00681 0.00000 0.00000 0.00000 - C 7.76889 3.88426 10.58200 -0.00926 0.01585 -0.00643 -658.47450 -163.59321 489.89661 0.01290 0.00000 0.00000 0.00000 - C 0.65977 3.83015 10.58315 0.00243 0.02007 -0.00488 -181.39936 208.14559 -387.96649 0.01332 0.00000 0.00000 0.00000 -32 -time= 880.000 (fs) Energy= -186.53397 (Hartree) Temperature= 447.866 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.71605 -0.14478 -0.50481 0.01643 -0.04419 -0.00834 378.27284 -312.98980 -161.88506 -0.00981 0.00000 0.00000 0.00000 - C 0.03877 -0.19109 -0.46924 0.03095 0.04409 0.01369 774.43944 444.63749 550.32914 0.00009 0.00000 0.00000 0.00000 - C 6.43521 1.06085 -0.37186 0.00580 -0.00617 -0.01591 -412.32177 457.79358 683.17895 0.01370 0.00000 0.00000 0.00000 - C 7.86373 1.04378 -0.25517 0.00062 0.00403 -0.03657 387.43094 716.04608 -134.00769 -0.01581 0.00000 0.00000 0.00000 - C 2.79780 0.19650 10.41588 -0.01507 -0.01487 0.01540 497.50960 119.27068 -652.35381 -0.00846 0.00000 0.00000 0.00000 - C 5.62144 0.14734 10.64022 0.03325 0.03103 -0.00848 368.46811 -362.87587 843.50171 -0.00617 0.00000 0.00000 0.00000 - C 3.47153 1.43292 10.49300 0.03359 -0.02062 0.02116 -722.92627 709.63650 -314.27453 0.01909 0.00000 0.00000 0.00000 - C 4.89561 1.37587 10.73999 0.00614 0.01093 -0.03781 505.29394 680.84545 159.77221 -0.01556 0.00000 0.00000 0.00000 - C 5.75490 2.26949 -0.63107 -0.01419 0.00283 0.01998 -956.86375 -366.37306 -493.36393 0.00098 0.00000 0.00000 0.00000 - C 0.05318 2.27789 -0.41173 -0.02025 0.00703 0.00686 -662.37962 476.45024 651.77573 0.00122 0.00000 0.00000 0.00000 - C 6.46005 3.49548 -0.56193 -0.02898 0.03921 0.01273 -138.63053 242.31324 385.21384 -0.00823 0.00000 0.00000 0.00000 - C 7.86297 3.54941 -0.47497 -0.00119 -0.05901 0.00328 -292.72806 -115.67571 482.15583 0.01383 0.00000 0.00000 0.00000 - C 2.81306 2.65548 10.51519 -0.02861 0.01284 -0.01045 661.92992 -676.99203 179.25518 -0.00471 0.00000 0.00000 0.00000 - C 5.61116 2.61338 10.68132 0.01807 0.00440 -0.00374 71.42189 786.44228 -672.74411 -0.00517 0.00000 0.00000 0.00000 - C 3.54666 3.89031 10.43400 -0.04061 -0.00723 0.01696 348.05482 -983.95635 77.83451 -0.00376 0.00000 0.00000 0.00000 - C 4.93678 3.85198 10.56432 -0.00273 -0.00570 0.00212 829.30909 191.79383 629.45562 0.02430 0.00000 0.00000 0.00000 - C 1.50065 -0.15813 -0.62488 -0.06075 -0.00494 0.00993 -846.19372 508.22002 -362.48665 0.01526 0.00000 0.00000 0.00000 - C 4.30256 -0.20004 -0.66050 0.01042 0.01582 -0.00980 -630.67203 -921.44377 -60.88347 0.01645 0.00000 0.00000 0.00000 - C 2.14379 1.06920 -0.66623 0.04366 -0.00296 -0.00011 242.07022 -1133.39864 -159.62516 0.00634 0.00000 0.00000 0.00000 - C 3.59229 1.02542 -0.78374 -0.01388 0.01054 0.02367 -549.23213 83.15309 -1112.71006 -0.00887 0.00000 0.00000 0.00000 - C 7.08883 0.20956 10.51445 -0.04313 -0.00623 0.03400 1318.35474 -105.18946 767.38333 -0.01626 0.00000 0.00000 0.00000 - C 1.35939 0.15140 10.55248 0.01211 0.00242 -0.01908 233.36598 212.69681 -262.76535 -0.01161 0.00000 0.00000 0.00000 - C 7.77219 1.44626 10.62064 -0.02339 -0.00601 -0.01233 -554.13818 -165.85902 -539.10326 0.00797 0.00000 0.00000 0.00000 - C 0.63994 1.38214 10.53868 0.03127 0.01273 0.01040 -258.41629 479.62617 480.61980 0.01021 0.00000 0.00000 0.00000 - C 1.44460 2.27217 -0.51296 0.01642 0.03667 -0.02177 -108.85372 675.58611 -93.43460 0.00072 0.00000 0.00000 0.00000 - C 4.31490 2.23681 -0.71856 0.00749 0.02425 -0.00476 716.55840 -516.41362 -376.02899 -0.00152 0.00000 0.00000 0.00000 - C 2.14651 3.54853 -0.68191 0.04816 -0.05157 0.00577 -923.80949 -612.28654 -109.28761 -0.01561 0.00000 0.00000 0.00000 - C 3.62774 3.49669 -0.72703 -0.04055 -0.01558 0.00107 -6.60589 187.92630 -383.89011 -0.00872 0.00000 0.00000 0.00000 - C 7.04810 2.69402 10.64096 -0.01368 -0.04748 0.00490 540.50662 -259.88679 1131.12006 -0.00614 0.00000 0.00000 0.00000 - C 1.35964 2.61314 10.53977 0.02185 0.00484 -0.00196 58.93964 -632.16082 -1187.99294 -0.00868 0.00000 0.00000 0.00000 - C 7.76192 3.88328 10.58663 0.00560 0.01469 -0.00583 -696.79002 -98.07076 463.34854 0.01527 0.00000 0.00000 0.00000 - C 0.65805 3.83306 10.57907 0.00531 0.01415 -0.00513 -171.36470 291.13436 -408.10712 0.00969 0.00000 0.00000 0.00000 -32 -time= 881.000 (fs) Energy= -186.53583 (Hartree) Temperature= 467.284 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.72051 -0.14974 -0.50677 0.00882 -0.03818 -0.00682 446.19830 -495.70398 -196.34545 -0.00965 0.00000 0.00000 0.00000 - C 0.04779 -0.18482 -0.46317 0.01444 0.03653 0.01245 902.39446 626.94602 606.93951 -0.00154 0.00000 0.00000 0.00000 - C 6.43132 1.06517 -0.36569 0.00953 -0.01193 -0.01831 -388.35518 432.27882 617.43049 0.00976 0.00000 0.00000 0.00000 - C 7.86763 1.05110 -0.25803 -0.00651 -0.00085 -0.03343 389.97933 732.73144 -285.19994 -0.01449 0.00000 0.00000 0.00000 - C 2.80215 0.19708 10.41000 -0.01705 -0.01885 0.01684 435.19436 57.80404 -588.65208 -0.01121 0.00000 0.00000 0.00000 - C 5.62650 0.14500 10.64830 0.03335 0.04014 -0.00883 505.92754 -234.58254 808.45641 -0.00928 0.00000 0.00000 0.00000 - C 3.46569 1.43917 10.49073 0.04865 -0.03422 0.02196 -584.05826 624.40055 -226.77721 0.02279 0.00000 0.00000 0.00000 - C 4.90092 1.38313 10.74003 0.00172 0.00585 -0.03888 530.67498 726.02332 3.47846 -0.02168 0.00000 0.00000 0.00000 - C 5.74474 2.26595 -0.63518 -0.00122 0.00798 0.02246 -1015.54373 -354.67392 -410.72931 0.00348 0.00000 0.00000 0.00000 - C 0.04572 2.28294 -0.40493 -0.00988 0.00660 0.00431 -746.14133 505.51367 680.15226 0.00574 0.00000 0.00000 0.00000 - C 6.45747 3.49953 -0.55755 -0.02899 0.03202 0.01101 -258.48653 404.41399 437.86065 -0.00768 0.00000 0.00000 0.00000 - C 7.85999 3.54582 -0.47001 0.00234 -0.04524 0.00404 -297.65598 -359.63412 495.75576 0.01099 0.00000 0.00000 0.00000 - C 2.81849 2.64925 10.51655 -0.03819 0.02178 -0.01239 543.61726 -623.89120 136.07808 0.00122 0.00000 0.00000 0.00000 - C 5.61262 2.62143 10.67444 0.02324 -0.00491 0.00082 146.11752 804.65600 -688.20618 -0.00094 0.00000 0.00000 0.00000 - C 3.54846 3.88017 10.43548 -0.03599 0.00374 0.01673 180.13545 -1013.82848 147.95881 -0.00917 0.00000 0.00000 0.00000 - C 4.94496 3.85366 10.57070 -0.01246 -0.00454 -0.00004 818.00948 168.24599 638.23159 0.02747 0.00000 0.00000 0.00000 - C 1.48967 -0.15325 -0.62809 -0.04778 -0.01824 0.01042 -1097.36562 487.79107 -321.39394 0.01860 0.00000 0.00000 0.00000 - C 4.29668 -0.20861 -0.66151 0.01672 0.02691 -0.01097 -587.59163 -856.02442 -101.38187 0.01634 0.00000 0.00000 0.00000 - C 2.14802 1.05774 -0.66783 0.03390 0.01741 -0.00016 422.57777 -1145.63058 -160.05485 0.00566 0.00000 0.00000 0.00000 - C 3.58622 1.02669 -0.79389 -0.00496 0.00244 0.02620 -606.65276 126.73353 -1014.84014 -0.00991 0.00000 0.00000 0.00000 - C 7.10023 0.20825 10.52353 -0.05768 -0.00703 0.03191 1139.99626 -130.93915 907.97491 -0.01271 0.00000 0.00000 0.00000 - C 1.36222 0.15363 10.54907 0.00967 0.00204 -0.01866 283.39860 222.72266 -341.63259 -0.01094 0.00000 0.00000 0.00000 - C 7.76568 1.44435 10.61474 -0.01115 -0.00301 -0.00801 -650.87362 -190.70065 -590.08129 0.00854 0.00000 0.00000 0.00000 - C 0.63865 1.38746 10.54391 0.03078 0.00599 0.00666 -129.14802 532.25407 523.64638 0.01066 0.00000 0.00000 0.00000 - C 1.44419 2.28044 -0.51479 0.01482 0.02037 -0.02083 -40.99267 827.18917 -183.44259 -0.00199 0.00000 0.00000 0.00000 - C 4.32238 2.23265 -0.72252 -0.00834 0.02726 -0.00631 747.52043 -416.15981 -395.67287 -0.00032 0.00000 0.00000 0.00000 - C 2.13927 3.54027 -0.68276 0.04959 -0.03811 0.00446 -724.69163 -825.50439 -85.41382 -0.01619 0.00000 0.00000 0.00000 - C 3.62600 3.49792 -0.73082 -0.04231 -0.02497 0.00125 -174.28665 123.53046 -379.45655 -0.00877 0.00000 0.00000 0.00000 - C 7.05294 2.68946 10.65247 -0.02134 -0.04284 0.00062 483.93951 -456.17008 1151.41567 -0.00704 0.00000 0.00000 0.00000 - C 1.36114 2.60702 10.52781 0.01906 0.01616 0.00175 149.24664 -612.13606 -1196.07806 -0.01002 0.00000 0.00000 0.00000 - C 7.75518 3.88291 10.59102 0.01951 0.01142 -0.00499 -673.64664 -37.31801 439.25823 0.01655 0.00000 0.00000 0.00000 - C 0.65656 3.83656 10.57478 0.00772 0.00827 -0.00547 -149.43760 349.66258 -429.27845 0.00575 0.00000 0.00000 0.00000 -32 -time= 882.000 (fs) Energy= -186.53531 (Hartree) Temperature= 471.699 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.72534 -0.15627 -0.50902 0.00073 -0.02946 -0.00524 482.65573 -653.55298 -224.52048 -0.00885 0.00000 0.00000 0.00000 - C 0.05741 -0.17704 -0.45658 -0.00430 0.02658 0.01110 962.08044 777.99359 658.43072 -0.00267 0.00000 0.00000 0.00000 - C 6.42783 1.06900 -0.36027 0.01264 -0.01730 -0.02074 -348.94499 382.94361 541.73953 0.00501 0.00000 0.00000 0.00000 - C -0.64874 1.05839 -0.26226 -0.01347 -0.00547 -0.02979 363.04812 729.21691 -423.38110 -0.01283 0.00000 0.00000 0.00000 - C 2.80580 0.19688 10.40481 -0.01788 -0.02157 0.01817 364.68277 -20.12699 -518.98888 -0.01349 0.00000 0.00000 0.00000 - C 5.63294 0.14431 10.65602 0.03083 0.04639 -0.00913 643.80970 -68.60703 771.97855 -0.01205 0.00000 0.00000 0.00000 - C 3.46186 1.44399 10.48937 0.06051 -0.04613 0.02217 -382.89515 482.92853 -135.96445 0.02509 0.00000 0.00000 0.00000 - C 4.90630 1.39063 10.73845 -0.00174 0.00089 -0.03919 537.79103 750.19780 -157.24435 -0.02661 0.00000 0.00000 0.00000 - C 5.73454 2.26273 -0.63836 0.01231 0.01265 0.02472 -1020.60760 -321.69754 -317.85901 0.00581 0.00000 0.00000 0.00000 - C 0.03785 2.28827 -0.39795 0.00123 0.00572 0.00145 -786.98484 532.82162 697.97906 0.01001 0.00000 0.00000 0.00000 - C 6.45369 3.50489 -0.55272 -0.02679 0.02247 0.00922 -378.34424 536.81839 483.41094 -0.00658 0.00000 0.00000 0.00000 - C 7.85711 3.54035 -0.46488 0.00499 -0.02872 0.00483 -287.96181 -546.69053 512.47872 0.00734 0.00000 0.00000 0.00000 - C 2.82235 2.64391 10.51739 -0.04540 0.02862 -0.01397 385.70329 -533.85609 84.89119 0.00702 0.00000 0.00000 0.00000 - C 5.61504 2.62927 10.66759 0.02681 -0.01380 0.00520 242.19631 784.35081 -684.78592 0.00361 0.00000 0.00000 0.00000 - C 3.54877 3.87019 10.43765 -0.02998 0.01423 0.01632 31.32574 -998.38239 217.15050 -0.01382 0.00000 0.00000 0.00000 - C 4.95263 3.85516 10.57708 -0.02135 -0.00205 -0.00200 766.50869 149.46254 638.08927 0.02895 0.00000 0.00000 0.00000 - C 1.47673 -0.14913 -0.63088 -0.03023 -0.02952 0.01042 -1294.90360 412.36867 -278.28211 0.02085 0.00000 0.00000 0.00000 - C 4.29150 -0.21605 -0.66298 0.02147 0.03551 -0.01198 -518.45235 -744.77538 -146.70004 0.01512 0.00000 0.00000 0.00000 - C 2.15365 1.04701 -0.66943 0.02211 0.03453 -0.00006 562.74951 -1073.64917 -160.68560 0.00473 0.00000 0.00000 0.00000 - C 3.57995 1.02806 -0.80296 0.00517 -0.00487 0.02823 -627.18082 136.81781 -906.47846 -0.01047 0.00000 0.00000 0.00000 - C 7.10924 0.20665 10.53393 -0.06911 -0.00748 0.02939 901.50817 -160.00090 1039.94881 -0.00821 0.00000 0.00000 0.00000 - C 1.36546 0.15594 10.54488 0.00677 0.00183 -0.01781 323.37421 231.16971 -418.74687 -0.00979 0.00000 0.00000 0.00000 - C 7.75871 1.44232 10.60851 0.00221 -0.00064 -0.00365 -696.98264 -203.13678 -623.15331 0.00879 0.00000 0.00000 0.00000 - C 0.63863 1.39303 10.54942 0.02848 -0.00086 0.00278 -1.87555 557.01372 551.20917 0.01032 0.00000 0.00000 0.00000 - C 1.44439 2.28956 -0.51749 0.01203 0.00302 -0.01920 20.26721 911.40187 -269.55238 -0.00406 0.00000 0.00000 0.00000 - C 4.32951 2.22961 -0.72674 -0.02497 0.02883 -0.00763 713.05786 -303.46427 -421.71680 0.00118 0.00000 0.00000 0.00000 - C 2.13407 3.53044 -0.68343 0.04865 -0.02206 0.00305 -519.66207 -983.04800 -66.95837 -0.01586 0.00000 0.00000 0.00000 - C 3.62251 3.49813 -0.73456 -0.04134 -0.03189 0.00145 -349.23642 20.30645 -374.27207 -0.00872 0.00000 0.00000 0.00000 - C 7.05689 2.68312 10.66401 -0.02697 -0.03530 -0.00381 395.70235 -633.29275 1154.02507 -0.00762 0.00000 0.00000 0.00000 - C 1.36342 2.60156 10.51592 0.01559 0.02667 0.00534 228.06155 -545.31599 -1188.80842 -0.01066 0.00000 0.00000 0.00000 - C 7.74925 3.88301 10.59521 0.03145 0.00628 -0.00397 -592.98440 9.90593 418.65443 0.01659 0.00000 0.00000 0.00000 - C 0.65538 3.84039 10.57026 0.00968 0.00286 -0.00592 -117.50621 383.87883 -451.88732 0.00189 0.00000 0.00000 0.00000 -32 -time= 883.000 (fs) Energy= -186.53272 (Hartree) Temperature= 460.922 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.73020 -0.16403 -0.51148 -0.00769 -0.01827 -0.00367 485.66746 -775.36042 -246.16596 -0.00737 0.00000 0.00000 0.00000 - C 0.06686 -0.16816 -0.44954 -0.02412 0.01544 0.00973 944.28856 887.89123 704.34262 -0.00311 0.00000 0.00000 0.00000 - C 6.42487 1.07211 -0.35571 0.01498 -0.02187 -0.02306 -296.71039 311.42289 456.01571 -0.00026 0.00000 0.00000 0.00000 - C -0.64567 1.06546 -0.26773 -0.01991 -0.00952 -0.02574 307.33633 706.61100 -546.52400 -0.01112 0.00000 0.00000 0.00000 - C 2.80870 0.19579 10.40037 -0.01753 -0.02293 0.01934 290.72199 -109.30308 -443.84935 -0.01511 0.00000 0.00000 0.00000 - C 5.64065 0.14554 10.66336 0.02557 0.04923 -0.00942 771.25887 123.21455 734.25438 -0.01431 0.00000 0.00000 0.00000 - C 3.46054 1.44692 10.48893 0.06814 -0.05472 0.02181 -132.75092 292.20025 -44.27856 0.02573 0.00000 0.00000 0.00000 - C 4.91160 1.39817 10.73526 -0.00416 -0.00382 -0.03872 530.58059 753.87414 -319.24673 -0.03001 0.00000 0.00000 0.00000 - C 5.72484 2.26004 -0.64052 0.02538 0.01650 0.02668 -969.71751 -269.39983 -215.62994 0.00772 0.00000 0.00000 0.00000 - C 0.03003 2.29384 -0.39091 0.01230 0.00411 -0.00148 -781.92124 556.47706 704.02710 0.01373 0.00000 0.00000 0.00000 - C 6.44880 3.51119 -0.54750 -0.02227 0.01079 0.00744 -489.13209 629.74512 521.58240 -0.00496 0.00000 0.00000 0.00000 - C 7.85444 3.53370 -0.45956 0.00613 -0.01088 0.00558 -267.36518 -665.40940 532.48934 0.00321 0.00000 0.00000 0.00000 - C 2.82433 2.63975 10.51767 -0.04929 0.03216 -0.01519 197.96625 -415.50458 27.18442 0.01217 0.00000 0.00000 0.00000 - C 5.61857 2.63655 10.66095 0.02828 -0.02154 0.00928 353.04639 727.28630 -663.25299 0.00828 0.00000 0.00000 0.00000 - C 3.54784 3.86079 10.44050 -0.02331 0.02382 0.01566 -92.65137 -939.55927 284.63964 -0.01731 0.00000 0.00000 0.00000 - C 4.95941 3.85657 10.58338 -0.02853 0.00149 -0.00368 678.20987 140.99372 629.83859 0.02859 0.00000 0.00000 0.00000 - C 1.46253 -0.14623 -0.63323 -0.00880 -0.03728 0.00990 -1419.91818 290.30551 -235.17002 0.02200 0.00000 0.00000 0.00000 - C 4.28720 -0.22203 -0.66494 0.02433 0.04069 -0.01284 -429.70575 -597.95207 -196.20611 0.01274 0.00000 0.00000 0.00000 - C 2.16019 1.03770 -0.67104 0.00872 0.04700 0.00015 654.14157 -930.89182 -160.90117 0.00339 0.00000 0.00000 0.00000 - C 3.57389 1.02923 -0.81085 0.01575 -0.01099 0.02966 -605.82941 116.68269 -789.71769 -0.01038 0.00000 0.00000 0.00000 - C 7.11540 0.20474 10.54555 -0.07657 -0.00744 0.02649 615.74456 -190.90705 1161.50308 -0.00316 0.00000 0.00000 0.00000 - C 1.36897 0.15833 10.53996 0.00360 0.00175 -0.01657 351.35333 238.73586 -492.34170 -0.00837 0.00000 0.00000 0.00000 - C 7.75184 1.44026 10.60213 0.01550 0.00077 0.00071 -687.85482 -205.77315 -638.19979 0.00875 0.00000 0.00000 0.00000 - C 0.63979 1.39856 10.55505 0.02488 -0.00736 -0.00123 115.87322 553.47794 562.73087 0.00927 0.00000 0.00000 0.00000 - C 1.44509 2.29880 -0.52098 0.00818 -0.01447 -0.01692 69.97994 923.88694 -348.89762 -0.00531 0.00000 0.00000 0.00000 - C 4.33561 2.22777 -0.73127 -0.04111 0.02900 -0.00869 609.81165 -184.26118 -453.22069 0.00293 0.00000 0.00000 0.00000 - C 2.13088 3.51970 -0.68398 0.04592 -0.00477 0.00154 -318.52406 -1074.24440 -54.33381 -0.01446 0.00000 0.00000 0.00000 - C 3.61730 3.49701 -0.73824 -0.03758 -0.03555 0.00160 -520.15505 -111.55849 -368.24331 -0.00874 0.00000 0.00000 0.00000 - C 7.05973 2.67533 10.67539 -0.03008 -0.02530 -0.00825 284.19734 -779.24410 1138.30095 -0.00778 0.00000 0.00000 0.00000 - C 1.36634 2.59721 10.50426 0.01163 0.03569 0.00875 292.51803 -435.03830 -1166.67663 -0.01052 0.00000 0.00000 0.00000 - C 7.74462 3.88337 10.59923 0.04062 -0.00012 -0.00279 -462.96873 35.89253 402.28213 0.01535 0.00000 0.00000 0.00000 - C 0.65461 3.84435 10.56550 0.01115 -0.00165 -0.00636 -77.49124 395.70942 -476.33516 -0.00157 0.00000 0.00000 0.00000 -32 -time= 884.000 (fs) Energy= -186.52895 (Hartree) Temperature= 439.149 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.73473 -0.17254 -0.51409 -0.01635 -0.00504 -0.00220 453.83760 -850.87493 -261.29569 -0.00525 0.00000 0.00000 0.00000 - C 0.07530 -0.15865 -0.44209 -0.04371 0.00413 0.00841 844.52864 951.71869 744.61739 -0.00284 0.00000 0.00000 0.00000 - C 6.42252 1.07432 -0.35210 0.01651 -0.02527 -0.02528 -234.79569 221.02294 360.70650 -0.00567 0.00000 0.00000 0.00000 - C -0.64342 1.07213 -0.27425 -0.02550 -0.01281 -0.02143 225.01965 667.24867 -652.92086 -0.00948 0.00000 0.00000 0.00000 - C 2.81089 0.19375 10.39673 -0.01603 -0.02289 0.02034 218.21520 -204.09586 -363.83938 -0.01589 0.00000 0.00000 0.00000 - C 5.64942 0.14881 10.67032 0.01771 0.04851 -0.00964 876.97088 326.75481 695.34449 -0.01581 0.00000 0.00000 0.00000 - C 3.46203 1.44758 10.48939 0.07088 -0.05867 0.02090 148.95853 65.98442 45.92580 0.02462 0.00000 0.00000 0.00000 - C 4.91673 1.40555 10.73047 -0.00553 -0.00816 -0.03750 513.38217 738.09244 -479.29258 -0.03170 0.00000 0.00000 0.00000 - C 5.71619 2.25802 -0.64157 0.03671 0.01940 0.02818 -864.80289 -201.17378 -105.29226 0.00890 0.00000 0.00000 0.00000 - C 0.02272 2.29957 -0.38393 0.02267 0.00161 -0.00446 -731.07897 573.49287 697.92978 0.01672 0.00000 0.00000 0.00000 - C 6.44298 3.51794 -0.54198 -0.01556 -0.00262 0.00580 -581.21503 674.34535 552.39442 -0.00287 0.00000 0.00000 0.00000 - C 7.85202 3.52659 -0.45400 0.00551 0.00693 0.00631 -242.02399 -710.40328 555.59499 -0.00105 0.00000 0.00000 0.00000 - C 2.82427 2.63693 10.51731 -0.04914 0.03153 -0.01608 -5.82414 -282.54400 -35.59260 0.01622 0.00000 0.00000 0.00000 - C 5.62327 2.64293 10.65471 0.02724 -0.02737 0.01287 469.94181 638.23706 -624.83441 0.01286 0.00000 0.00000 0.00000 - C 3.54595 3.85238 10.44399 -0.01655 0.03197 0.01481 -189.03921 -841.07539 349.41085 -0.01940 0.00000 0.00000 0.00000 - C 4.96501 3.85804 10.58952 -0.03329 0.00555 -0.00489 560.25140 147.15021 614.67984 0.02633 0.00000 0.00000 0.00000 - C 1.44796 -0.14487 -0.63517 0.01517 -0.04093 0.00893 -1456.32785 136.19070 -194.18519 0.02205 0.00000 0.00000 0.00000 - C 4.28391 -0.22633 -0.66744 0.02517 0.04207 -0.01352 -329.11896 -429.71722 -249.25093 0.00924 0.00000 0.00000 0.00000 - C 2.16709 1.03033 -0.67264 -0.00568 0.05439 0.00042 690.18976 -736.55730 -160.25878 0.00154 0.00000 0.00000 0.00000 - C 3.56849 1.02994 -0.81752 0.02596 -0.01559 0.03043 -540.74856 71.24858 -667.06616 -0.00952 0.00000 0.00000 0.00000 - C 7.11839 0.20252 10.55826 -0.07939 -0.00689 0.02329 299.15227 -221.65094 1271.06785 0.00205 0.00000 0.00000 0.00000 - C 1.37263 0.16079 10.53435 0.00030 0.00173 -0.01499 366.21959 245.98285 -560.83284 -0.00683 0.00000 0.00000 0.00000 - C 7.74560 1.43824 10.59578 0.02762 0.00092 0.00492 -623.76873 -202.58456 -635.23671 0.00840 0.00000 0.00000 0.00000 - C 0.64198 1.40380 10.56063 0.02055 -0.01311 -0.00528 218.74221 523.04179 557.69610 0.00763 0.00000 0.00000 0.00000 - C 1.44613 2.30744 -0.52517 0.00363 -0.03118 -0.01415 103.77033 864.08549 -418.83100 -0.00575 0.00000 0.00000 0.00000 - C 4.34000 2.22713 -0.73616 -0.05510 0.02792 -0.00935 439.83636 -64.36902 -489.13307 0.00479 0.00000 0.00000 0.00000 - C 2.12960 3.50876 -0.68446 0.04187 0.01246 -0.00001 -128.67709 -1093.97085 -47.93217 -0.01193 0.00000 0.00000 0.00000 - C 3.61055 3.49442 -0.74186 -0.03111 -0.03544 0.00174 -675.53841 -258.54145 -361.57307 -0.00889 0.00000 0.00000 0.00000 - C 7.06133 2.66649 10.68644 -0.03038 -0.01361 -0.01253 159.83344 -883.85466 1104.24416 -0.00743 0.00000 0.00000 0.00000 - C 1.36975 2.59434 10.49295 0.00721 0.04260 0.01187 340.58925 -287.48541 -1130.44555 -0.00957 0.00000 0.00000 0.00000 - C 7.74167 3.88372 10.60314 0.04650 -0.00698 -0.00150 -295.06149 35.40429 390.78474 0.01293 0.00000 0.00000 0.00000 - C 0.65429 3.84824 10.56047 0.01219 -0.00512 -0.00677 -31.41808 388.89746 -502.58368 -0.00438 0.00000 0.00000 0.00000 -32 -time= 885.000 (fs) Energy= -186.52518 (Hartree) Temperature= 413.382 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.73860 -0.18125 -0.51680 -0.02495 0.00944 -0.00094 386.21590 -871.69801 -270.35218 -0.00259 0.00000 0.00000 0.00000 - C 0.08194 -0.14896 -0.43430 -0.06133 -0.00667 0.00706 663.80684 968.77400 779.42716 -0.00203 0.00000 0.00000 0.00000 - C 6.42085 1.07549 -0.34954 0.01711 -0.02723 -0.02730 -166.53095 116.52485 256.21238 -0.01081 0.00000 0.00000 0.00000 - C -0.64222 1.07828 -0.28167 -0.02987 -0.01515 -0.01697 119.57012 614.26930 -741.48446 -0.00790 0.00000 0.00000 0.00000 - C 2.81241 0.19076 10.39393 -0.01346 -0.02155 0.02115 151.91574 -298.72681 -279.68158 -0.01578 0.00000 0.00000 0.00000 - C 5.65892 0.15409 10.67687 0.00740 0.04445 -0.00982 950.19343 527.30036 655.52826 -0.01635 0.00000 0.00000 0.00000 - C 3.46645 1.44581 10.49071 0.06853 -0.05751 0.01946 442.02411 -176.58129 132.39239 0.02184 0.00000 0.00000 0.00000 - C 4.92164 1.41260 10.72412 -0.00584 -0.01210 -0.03555 490.49817 704.35309 -634.29053 -0.03167 0.00000 0.00000 0.00000 - C 5.70906 2.25682 -0.64146 0.04495 0.02114 0.02917 -713.03381 -120.98548 11.27885 0.00911 0.00000 0.00000 0.00000 - C 0.01635 2.30537 -0.37714 0.03172 -0.00182 -0.00730 -637.36538 580.14807 679.54681 0.01885 0.00000 0.00000 0.00000 - C 6.43653 3.52457 -0.53621 -0.00716 -0.01711 0.00436 -645.56144 663.50153 576.42917 -0.00036 0.00000 0.00000 0.00000 - C 7.84983 3.51978 -0.44819 0.00330 0.02364 0.00700 -219.27043 -681.75045 581.75104 -0.00505 0.00000 0.00000 0.00000 - C 2.82218 2.63540 10.51629 -0.04463 0.02675 -0.01662 -208.98868 -152.16814 -102.03541 0.01891 0.00000 0.00000 0.00000 - C 5.62910 2.64818 10.64899 0.02349 -0.03065 0.01582 582.55238 525.08824 -571.58481 0.01710 0.00000 0.00000 0.00000 - C 3.54338 3.84529 10.44810 -0.01017 0.03832 0.01372 -257.47140 -708.87649 410.67620 -0.02000 0.00000 0.00000 0.00000 - C 4.96924 3.85974 10.59547 -0.03538 0.00951 -0.00569 422.61196 170.08543 594.49377 0.02228 0.00000 0.00000 0.00000 - C 1.43403 -0.14520 -0.63674 0.03950 -0.04075 0.00768 -1393.60857 -33.03176 -157.23692 0.02107 0.00000 0.00000 0.00000 - C 4.28166 -0.22889 -0.67049 0.02416 0.03980 -0.01397 -225.06831 -255.79657 -305.08882 0.00481 0.00000 0.00000 0.00000 - C 2.17376 1.02521 -0.67423 -0.02015 0.05693 0.00066 666.68411 -511.69996 -158.48060 -0.00070 0.00000 0.00000 0.00000 - C 3.56415 1.03001 -0.82294 0.03492 -0.01848 0.03055 -433.42151 6.77968 -541.19707 -0.00786 0.00000 0.00000 0.00000 - C 7.11810 0.20002 10.57193 -0.07695 -0.00587 0.01990 -29.09796 -250.14548 1367.39511 0.00705 0.00000 0.00000 0.00000 - C 1.37631 0.16332 10.52812 -0.00294 0.00171 -0.01317 367.45922 253.13244 -622.78191 -0.00534 0.00000 0.00000 0.00000 - C 7.74050 1.43625 10.58963 0.03767 -0.00024 0.00897 -509.57176 -198.78799 -614.86179 0.00771 0.00000 0.00000 0.00000 - C 0.64502 1.40848 10.56599 0.01601 -0.01769 -0.00932 303.68414 468.85260 535.92312 0.00550 0.00000 0.00000 0.00000 - C 1.44732 2.31479 -0.52994 -0.00111 -0.04611 -0.01105 118.75252 735.15597 -477.26855 -0.00563 0.00000 0.00000 0.00000 - C 4.34213 2.22764 -0.74144 -0.06521 0.02576 -0.00950 212.02751 51.04930 -527.74377 0.00652 0.00000 0.00000 0.00000 - C 2.13004 3.49834 -0.68494 0.03661 0.02828 -0.00141 44.43456 -1042.47224 -47.92058 -0.00839 0.00000 0.00000 0.00000 - C 3.60251 3.49037 -0.74540 -0.02231 -0.03165 0.00187 -804.19147 -405.09156 -354.31208 -0.00904 0.00000 0.00000 0.00000 - C 7.06167 2.65709 10.69696 -0.02781 -0.00131 -0.01652 34.20132 -940.13701 1052.47357 -0.00650 0.00000 0.00000 0.00000 - C 1.37345 2.59322 10.48214 0.00241 0.04693 0.01467 370.37906 -111.34560 -1081.30505 -0.00785 0.00000 0.00000 0.00000 - C 7.74064 3.88379 10.60699 0.04885 -0.01328 -0.00015 -102.80533 6.53532 384.62631 0.00950 0.00000 0.00000 0.00000 - C 0.65448 3.85192 10.55516 0.01275 -0.00743 -0.00710 18.97591 367.74468 -530.52805 -0.00640 0.00000 0.00000 0.00000 -32 -time= 886.000 (fs) Energy= -186.52257 (Hartree) Temperature= 391.530 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.74143 -0.18958 -0.51954 -0.03300 0.02405 0.00006 283.05804 -832.67558 -274.17653 0.00036 0.00000 0.00000 0.00000 - C 0.08604 -0.13955 -0.42621 -0.07493 -0.01650 0.00546 410.21559 941.17694 808.64004 -0.00099 0.00000 0.00000 0.00000 - C 6.41989 1.07553 -0.34811 0.01663 -0.02757 -0.02905 -95.82231 3.92292 143.39658 -0.01527 0.00000 0.00000 0.00000 - C -0.64226 1.08379 -0.28979 -0.03276 -0.01649 -0.01248 -3.94456 551.62049 -811.62265 -0.00619 0.00000 0.00000 0.00000 - C 2.81337 0.18688 10.39201 -0.01001 -0.01896 0.02177 96.25243 -387.81915 -192.20498 -0.01478 0.00000 0.00000 0.00000 - C 5.66873 0.16120 10.68302 -0.00499 0.03756 -0.00991 980.79294 711.08479 614.97185 -0.01575 0.00000 0.00000 0.00000 - C 3.47370 1.44167 10.49284 0.06124 -0.05161 0.01748 725.35494 -414.34626 212.91325 0.01767 0.00000 0.00000 0.00000 - C 4.92630 1.41914 10.71631 -0.00515 -0.01552 -0.03290 466.34771 654.31574 -781.21667 -0.03006 0.00000 0.00000 0.00000 - C 5.70379 2.25648 -0.64014 0.04906 0.02170 0.02945 -527.21997 -33.58507 131.91152 0.00820 0.00000 0.00000 0.00000 - C 0.01129 2.31110 -0.37064 0.03890 -0.00599 -0.01002 -506.21330 572.61176 649.41943 0.02000 0.00000 0.00000 0.00000 - C 6.42978 3.53050 -0.53027 0.00212 -0.03157 0.00319 -675.16669 592.74502 594.48260 0.00249 0.00000 0.00000 0.00000 - C 7.84777 3.51394 -0.44208 0.00011 0.03830 0.00760 -205.62240 -584.02647 610.74321 -0.00845 0.00000 0.00000 0.00000 - C 2.81825 2.63499 10.51458 -0.03600 0.01862 -0.01676 -393.51668 -41.57206 -170.70261 0.02016 0.00000 0.00000 0.00000 - C 5.63589 2.65216 10.64393 0.01706 -0.03110 0.01813 679.64721 398.37241 -506.11604 0.02081 0.00000 0.00000 0.00000 - C 3.54038 3.83979 10.45277 -0.00455 0.04249 0.01242 -299.54990 -550.46628 467.42862 -0.01919 0.00000 0.00000 0.00000 - C 4.97200 3.86183 10.60118 -0.03482 0.01270 -0.00606 276.29975 209.40252 571.02342 0.01664 0.00000 0.00000 0.00000 - C 1.42172 -0.14721 -0.63800 0.06131 -0.03744 0.00653 -1230.32510 -201.51874 -125.42631 0.01912 0.00000 0.00000 0.00000 - C 4.28041 -0.22980 -0.67411 0.02171 0.03460 -0.01410 -125.17326 -91.24690 -362.80355 -0.00022 0.00000 0.00000 0.00000 - C 2.17959 1.02245 -0.67579 -0.03343 0.05544 0.00075 583.36886 -276.32113 -155.72714 -0.00304 0.00000 0.00000 0.00000 - C 3.56126 1.02931 -0.82708 0.04168 -0.01967 0.03011 -289.04080 -69.65528 -414.84785 -0.00553 0.00000 0.00000 0.00000 - C 7.11463 0.19727 10.58643 -0.06898 -0.00454 0.01630 -347.26749 -274.40633 1449.70088 0.01157 0.00000 0.00000 0.00000 - C 1.37986 0.16592 10.52135 -0.00597 0.00166 -0.01109 355.30186 260.19384 -677.18104 -0.00399 0.00000 0.00000 0.00000 - C 7.73696 1.43425 10.58385 0.04488 -0.00257 0.01287 -353.83559 -199.78207 -577.75105 0.00663 0.00000 0.00000 0.00000 - C 0.64871 1.41244 10.57096 0.01165 -0.02080 -0.01323 369.85055 395.72447 497.44482 0.00303 0.00000 0.00000 0.00000 - C 1.44846 2.32023 -0.53517 -0.00540 -0.05815 -0.00793 114.14059 544.48420 -522.89561 -0.00522 0.00000 0.00000 0.00000 - C 4.34155 2.22921 -0.74711 -0.07003 0.02259 -0.00902 -57.61650 157.54703 -566.96121 0.00788 0.00000 0.00000 0.00000 - C 2.13200 3.48908 -0.68547 0.03005 0.04138 -0.00253 195.76913 -925.55910 -53.71986 -0.00411 0.00000 0.00000 0.00000 - C 3.59354 3.48501 -0.74887 -0.01177 -0.02473 0.00192 -896.44424 -535.96747 -346.52918 -0.00902 0.00000 0.00000 0.00000 - C 7.06087 2.64764 10.70680 -0.02236 0.01051 -0.02013 -80.79328 -945.56456 984.20921 -0.00498 0.00000 0.00000 0.00000 - C 1.37726 2.59405 10.47193 -0.00271 0.04844 0.01710 380.34184 82.68898 -1020.60059 -0.00551 0.00000 0.00000 0.00000 - C 7.74164 3.88330 10.61083 0.04766 -0.01819 0.00123 99.13881 -48.37574 384.05478 0.00530 0.00000 0.00000 0.00000 - C 0.65520 3.85529 10.54957 0.01292 -0.00863 -0.00729 71.67184 336.99708 -559.85732 -0.00756 0.00000 0.00000 0.00000 -32 -time= 887.000 (fs) Energy= -186.52200 (Hartree) Temperature= 380.526 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.74289 -0.19691 -0.52228 -0.03975 0.03735 0.00073 146.62131 -733.24219 -273.91266 0.00324 0.00000 0.00000 0.00000 - C 0.08705 -0.13082 -0.41790 -0.08251 -0.02520 0.00336 100.38919 872.96155 831.24612 -0.00011 0.00000 0.00000 0.00000 - C 6.41962 1.07443 -0.34788 0.01491 -0.02625 -0.03050 -27.08525 -110.05914 23.29497 -0.01869 0.00000 0.00000 0.00000 - C -0.64366 1.08863 -0.29842 -0.03398 -0.01680 -0.00810 -139.40830 483.42902 -863.21618 -0.00412 0.00000 0.00000 0.00000 - C 2.81392 0.18222 10.39099 -0.00591 -0.01521 0.02224 54.86401 -466.22869 -102.16126 -0.01303 0.00000 0.00000 0.00000 - C 5.67833 0.16986 10.68876 -0.01904 0.02848 -0.00991 960.15028 866.38067 574.01842 -0.01390 0.00000 0.00000 0.00000 - C 3.48349 1.43539 10.49570 0.04975 -0.04213 0.01496 978.55140 -627.72546 285.20710 0.01254 0.00000 0.00000 0.00000 - C 4.93075 1.42504 10.70714 -0.00357 -0.01831 -0.02960 445.02146 590.13586 -917.24018 -0.02711 0.00000 0.00000 0.00000 - C 5.70054 2.25704 -0.63760 0.04844 0.02107 0.02897 -324.38634 56.14154 253.71010 0.00620 0.00000 0.00000 0.00000 - C 0.00783 2.31658 -0.36456 0.04376 -0.01047 -0.01259 -345.38365 547.83467 607.99836 0.02008 0.00000 0.00000 0.00000 - C 6.42311 3.53512 -0.52419 0.01121 -0.04453 0.00234 -666.42052 462.21020 607.66883 0.00554 0.00000 0.00000 0.00000 - C 7.84572 3.50968 -0.43566 -0.00328 0.05003 0.00817 -205.18465 -425.68648 642.18005 -0.01094 0.00000 0.00000 0.00000 - C 2.81282 2.63534 10.51218 -0.02391 0.00867 -0.01648 -542.36288 35.43036 -239.98259 0.02001 0.00000 0.00000 0.00000 - C 5.64340 2.65486 10.63962 0.00825 -0.02871 0.01971 750.16764 269.79153 -431.12582 0.02379 0.00000 0.00000 0.00000 - C 3.53720 3.83604 10.45796 0.00011 0.04415 0.01096 -318.36220 -374.78058 518.79245 -0.01718 0.00000 0.00000 0.00000 - C 4.97332 3.86445 10.60664 -0.03196 0.01466 -0.00612 132.32533 261.91434 545.98281 0.00972 0.00000 0.00000 0.00000 - C 1.41196 -0.15077 -0.63898 0.07771 -0.03192 0.00586 -976.85007 -356.31654 -98.42760 0.01621 0.00000 0.00000 0.00000 - C 4.28005 -0.22928 -0.67833 0.01830 0.02745 -0.01391 -35.41396 51.80370 -421.09374 -0.00538 0.00000 0.00000 0.00000 - C 2.18404 1.02198 -0.67731 -0.04424 0.05074 0.00065 445.13114 -47.08995 -152.59078 -0.00516 0.00000 0.00000 0.00000 - C 3.56009 1.02780 -0.82999 0.04539 -0.01918 0.02918 -116.73903 -150.99971 -290.35905 -0.00278 0.00000 0.00000 0.00000 - C 7.10830 0.19434 10.60160 -0.05550 -0.00308 0.01242 -632.48208 -293.16883 1517.12633 0.01540 0.00000 0.00000 0.00000 - C 1.38317 0.16859 10.51412 -0.00859 0.00153 -0.00892 330.59503 267.06538 -723.03577 -0.00284 0.00000 0.00000 0.00000 - C 7.73528 1.43215 10.57861 0.04894 -0.00568 0.01667 -168.31227 -210.42869 -524.51327 0.00511 0.00000 0.00000 0.00000 - C 0.65289 1.41554 10.57539 0.00777 -0.02229 -0.01698 418.01645 309.70941 442.75841 0.00039 0.00000 0.00000 0.00000 - C 1.44938 2.32327 -0.54073 -0.00864 -0.06621 -0.00500 91.77891 304.05913 -555.64793 -0.00473 0.00000 0.00000 0.00000 - C 4.33808 2.23172 -0.75315 -0.06873 0.01851 -0.00784 -347.18674 250.93074 -604.22737 0.00868 0.00000 0.00000 0.00000 - C 2.13520 3.48154 -0.68611 0.02195 0.05080 -0.00323 319.98917 -754.46467 -64.17213 0.00051 0.00000 0.00000 0.00000 - C 3.58409 3.47863 -0.75225 -0.00035 -0.01547 0.00191 -945.12627 -638.21667 -338.56195 -0.00856 0.00000 0.00000 0.00000 - C 7.05913 2.63861 10.71581 -0.01424 0.02089 -0.02330 -173.26575 -902.09785 901.00159 -0.00292 0.00000 0.00000 0.00000 - C 1.38095 2.59688 10.46243 -0.00803 0.04699 0.01918 369.11427 282.95431 -949.88982 -0.00275 0.00000 0.00000 0.00000 - C 7.74460 3.88207 10.61472 0.04305 -0.02109 0.00259 296.17352 -123.56689 389.14131 0.00064 0.00000 0.00000 0.00000 - C 0.65645 3.85830 10.54367 0.01274 -0.00877 -0.00727 125.08084 301.31993 -589.96877 -0.00787 0.00000 0.00000 0.00000 -32 -time= 888.000 (fs) Energy= -186.52380 (Hartree) Temperature= 384.558 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.74272 -0.20270 -0.52499 -0.04432 0.04777 0.00110 -17.74849 -578.80797 -270.90229 0.00564 0.00000 0.00000 0.00000 - C 0.08464 -0.12313 -0.40945 -0.08268 -0.03272 0.00051 -240.75583 768.76481 845.13324 0.00027 0.00000 0.00000 0.00000 - C 6.41997 1.07224 -0.34890 0.01185 -0.02336 -0.03160 34.53933 -218.59996 -102.84041 -0.02081 0.00000 0.00000 0.00000 - C -0.64646 1.09277 -0.30738 -0.03330 -0.01618 -0.00393 -279.91212 413.96609 -896.71131 -0.00150 0.00000 0.00000 0.00000 - C 2.81422 0.17693 10.39089 -0.00157 -0.01050 0.02251 30.41495 -529.12574 -10.22523 -0.01069 0.00000 0.00000 0.00000 - C 5.68714 0.17970 10.69409 -0.03399 0.01797 -0.00987 881.42353 984.11812 533.02820 -0.01085 0.00000 0.00000 0.00000 - C 3.49533 1.42737 10.49917 0.03501 -0.03058 0.01188 1184.23494 -801.93071 347.05338 0.00695 0.00000 0.00000 0.00000 - C 4.93506 1.43018 10.69674 -0.00120 -0.02031 -0.02574 430.25377 514.42356 -1039.65313 -0.02312 0.00000 0.00000 0.00000 - C 5.69930 2.25847 -0.63386 0.04333 0.01925 0.02764 -124.10840 143.27037 373.47361 0.00337 0.00000 0.00000 0.00000 - C 0.00619 2.32162 -0.35900 0.04586 -0.01470 -0.01500 -164.45614 504.54752 555.92880 0.01904 0.00000 0.00000 0.00000 - C 6.41691 3.53790 -0.51802 0.01902 -0.05430 0.00179 -620.07372 278.11128 617.32410 0.00859 0.00000 0.00000 0.00000 - C 7.84353 3.50749 -0.42890 -0.00606 0.05811 0.00866 -218.75578 -218.83327 675.94409 -0.01235 0.00000 0.00000 0.00000 - C 2.80641 2.63606 10.50910 -0.00950 -0.00145 -0.01572 -641.23936 71.27860 -308.13237 0.01862 0.00000 0.00000 0.00000 - C 5.65124 2.65637 10.63612 -0.00226 -0.02381 0.02061 784.28687 151.06944 -349.64587 0.02584 0.00000 0.00000 0.00000 - C 3.53402 3.83412 10.46360 0.00373 0.04314 0.00939 -317.89528 -192.24593 564.08642 -0.01424 0.00000 0.00000 0.00000 - C 4.97333 3.86768 10.61185 -0.02736 0.01516 -0.00591 0.19972 322.51820 520.64689 0.00201 0.00000 0.00000 0.00000 - C 1.40540 -0.15566 -0.63972 0.08636 -0.02489 0.00611 -655.54334 -488.28084 -74.22821 0.01240 0.00000 0.00000 0.00000 - C 4.28045 -0.22763 -0.68311 0.01453 0.01936 -0.01332 40.22852 165.29482 -478.65070 -0.01013 0.00000 0.00000 0.00000 - C 2.18666 1.02361 -0.67881 -0.05142 0.04357 0.00026 262.19584 162.69993 -149.92907 -0.00674 0.00000 0.00000 0.00000 - C 3.56080 1.02550 -0.83169 0.04541 -0.01707 0.02782 70.92353 -230.30564 -169.73407 0.00008 0.00000 0.00000 0.00000 - C 7.09968 0.19128 10.61728 -0.03714 -0.00170 0.00820 -861.96983 -305.90567 1568.46973 0.01837 0.00000 0.00000 0.00000 - C 1.38612 0.17132 10.50652 -0.01058 0.00128 -0.00672 295.07515 273.36831 -759.94246 -0.00197 0.00000 0.00000 0.00000 - C 7.73562 1.42981 10.57405 0.04962 -0.00900 0.02034 34.01780 -233.89977 -455.63065 0.00318 0.00000 0.00000 0.00000 - C 0.65740 1.41771 10.57911 0.00447 -0.02215 -0.02047 450.13209 217.55233 372.54194 -0.00225 0.00000 0.00000 0.00000 - C 1.44994 2.32358 -0.54649 -0.01038 -0.06944 -0.00243 56.05256 30.32515 -576.33052 -0.00426 0.00000 0.00000 0.00000 - C 4.33176 2.23500 -0.75952 -0.06139 0.01357 -0.00593 -631.35384 327.44957 -636.66239 0.00882 0.00000 0.00000 0.00000 - C 2.13931 3.47609 -0.68689 0.01233 0.05576 -0.00343 410.74479 -544.44169 -77.56445 0.00502 0.00000 0.00000 0.00000 - C 3.57462 3.47161 -0.75556 0.01104 -0.00481 0.00172 -946.59811 -702.17778 -330.67029 -0.00744 0.00000 0.00000 0.00000 - C 7.05681 2.63046 10.72386 -0.00395 0.02901 -0.02602 -232.14373 -815.74177 804.64857 -0.00047 0.00000 0.00000 0.00000 - C 1.38431 2.60165 10.45373 -0.01322 0.04270 0.02089 335.92346 477.22424 -870.60248 0.00019 0.00000 0.00000 0.00000 - C 7.74934 3.87996 10.61872 0.03550 -0.02179 0.00399 474.17190 -210.76029 399.82473 -0.00416 0.00000 0.00000 0.00000 - C 0.65823 3.86095 10.53747 0.01220 -0.00796 -0.00703 177.73520 265.07467 -620.04779 -0.00740 0.00000 0.00000 0.00000 -32 -time= 889.000 (fs) Energy= -186.52765 (Hartree) Temperature= 403.707 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.74071 -0.20651 -0.52765 -0.04591 0.05373 0.00121 -201.00405 -381.29206 -266.38701 0.00719 0.00000 0.00000 0.00000 - C 0.07881 -0.11679 -0.40098 -0.07527 -0.03902 -0.00318 -582.58712 633.49016 847.21230 -0.00003 0.00000 0.00000 0.00000 - C 6.42080 1.06909 -0.35124 0.00741 -0.01906 -0.03224 83.53008 -315.16313 -233.51602 -0.02153 0.00000 0.00000 0.00000 - C -0.65063 1.09624 -0.31651 -0.03063 -0.01474 -0.00011 -417.57706 347.09398 -913.00147 0.00173 0.00000 0.00000 0.00000 - C 2.81446 0.17120 10.39172 0.00267 -0.00492 0.02258 23.91679 -572.53422 82.81068 -0.00795 0.00000 0.00000 0.00000 - C 5.69455 0.19028 10.69901 -0.04880 0.00672 -0.00977 740.90671 1058.40960 492.17128 -0.00679 0.00000 0.00000 0.00000 - C 3.50862 1.41809 10.50313 0.01823 -0.01831 0.00836 1328.98033 -928.35522 396.14414 0.00133 0.00000 0.00000 0.00000 - C 4.93931 1.43449 10.68528 0.00165 -0.02143 -0.02139 425.30614 430.45179 -1146.11124 -0.01835 0.00000 0.00000 0.00000 - C 5.69985 2.26070 -0.62899 0.03460 0.01632 0.02552 55.04395 222.85631 487.70694 0.00008 0.00000 0.00000 0.00000 - C 0.00644 2.32606 -0.35407 0.04503 -0.01812 -0.01716 25.15918 443.79280 493.87406 0.01688 0.00000 0.00000 0.00000 - C 6.41150 3.53844 -0.51177 0.02453 -0.05922 0.00154 -541.44579 53.62927 624.67787 0.01138 0.00000 0.00000 0.00000 - C 7.84109 3.50770 -0.42178 -0.00760 0.06187 0.00909 -243.81767 21.42179 711.70564 -0.01263 0.00000 0.00000 0.00000 - C 2.79960 2.63671 10.50537 0.00598 -0.01023 -0.01452 -680.49826 65.28452 -373.17670 0.01619 0.00000 0.00000 0.00000 - C 5.65899 2.65690 10.63348 -0.01355 -0.01705 0.02089 774.95935 52.61924 -264.47472 0.02680 0.00000 0.00000 0.00000 - C 3.53100 3.83398 10.46963 0.00635 0.03948 0.00775 -302.46031 -13.88523 602.86341 -0.01067 0.00000 0.00000 0.00000 - C 4.97220 3.87153 10.61681 -0.02173 0.01425 -0.00552 -112.91666 385.19480 496.15792 -0.00595 0.00000 0.00000 0.00000 - C 1.40242 -0.16157 -0.64021 0.08636 -0.01691 0.00742 -298.47651 -591.18205 -49.02003 0.00782 0.00000 0.00000 0.00000 - C 4.28146 -0.22518 -0.68845 0.01078 0.01116 -0.01236 100.31669 245.33634 -533.75206 -0.01399 0.00000 0.00000 0.00000 - C 2.18716 1.02704 -0.68030 -0.05415 0.03444 -0.00046 49.61861 342.85500 -148.87391 -0.00762 0.00000 0.00000 0.00000 - C 3.56339 1.02249 -0.83223 0.04138 -0.01340 0.02614 258.68937 -300.87451 -54.76595 0.00276 0.00000 0.00000 0.00000 - C 7.08953 0.18816 10.63331 -0.01514 -0.00051 0.00365 -1015.52340 -312.91333 1602.34409 0.02031 0.00000 0.00000 0.00000 - C 1.38863 0.17411 10.49864 -0.01174 0.00089 -0.00450 251.35815 278.68094 -787.75131 -0.00141 0.00000 0.00000 0.00000 - C 7.73801 1.42710 10.57034 0.04716 -0.01198 0.02394 239.16992 -271.09519 -371.55666 0.00095 0.00000 0.00000 0.00000 - C 0.66208 1.41897 10.58199 0.00177 -0.02046 -0.02364 468.61731 125.99901 287.85173 -0.00471 0.00000 0.00000 0.00000 - C 1.45007 2.32101 -0.55235 -0.01054 -0.06741 -0.00029 13.14292 -256.78266 -586.39733 -0.00378 0.00000 0.00000 0.00000 - C 4.32291 2.23883 -0.76613 -0.04881 0.00783 -0.00333 -885.16763 383.55732 -661.22766 0.00832 0.00000 0.00000 0.00000 - C 2.14392 3.47295 -0.68781 0.00147 0.05606 -0.00311 461.73105 -313.87646 -91.76498 0.00896 0.00000 0.00000 0.00000 - C 3.56562 3.46439 -0.75880 0.02156 0.00643 0.00138 -900.93382 -722.06308 -323.58070 -0.00555 0.00000 0.00000 0.00000 - C 7.05433 2.62350 10.73083 0.00774 0.03451 -0.02826 -248.47062 -695.78121 697.01477 0.00217 0.00000 0.00000 0.00000 - C 1.38712 2.60819 10.44588 -0.01781 0.03588 0.02218 281.26483 653.79651 -784.29002 0.00306 0.00000 0.00000 0.00000 - C 7.75555 3.87695 10.62288 0.02563 -0.02038 0.00532 620.96530 -300.82790 416.26304 -0.00874 0.00000 0.00000 0.00000 - C 0.66051 3.86327 10.53097 0.01132 -0.00636 -0.00654 228.20221 232.15688 -649.15008 -0.00626 0.00000 0.00000 0.00000 -32 -time= 890.000 (fs) Energy= -186.53256 (Hartree) Temperature= 433.486 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.73680 -0.20810 -0.53026 -0.04389 0.05443 0.00123 -390.82686 -159.13311 -261.46416 0.00767 0.00000 0.00000 0.00000 - C 0.06988 -0.11207 -0.39264 -0.06153 -0.04393 -0.00748 -893.79872 472.13576 834.01062 -0.00098 0.00000 0.00000 0.00000 - C 6.42195 1.06515 -0.35491 0.00174 -0.01363 -0.03242 114.17030 -393.97714 -366.89340 -0.02087 0.00000 0.00000 0.00000 - C 7.86393 1.09910 -0.32565 -0.02605 -0.01279 0.00335 -544.20855 286.16255 -913.53849 0.00544 0.00000 0.00000 0.00000 - C 2.81481 0.16527 10.39348 0.00635 0.00127 0.02243 34.96087 -592.88350 176.08445 -0.00497 0.00000 0.00000 0.00000 - C 5.69995 0.20115 10.70353 -0.06194 -0.00461 -0.00975 539.13255 1086.17632 451.69771 -0.00206 0.00000 0.00000 0.00000 - C 3.52266 1.40805 10.50743 0.00064 -0.00637 0.00449 1404.36542 -1004.07105 430.61635 -0.00393 0.00000 0.00000 0.00000 - C 4.94363 1.43791 10.67294 0.00450 -0.02153 -0.01669 432.14173 341.83552 -1234.63316 -0.01307 0.00000 0.00000 0.00000 - C 5.70183 2.26360 -0.62306 0.02356 0.01226 0.02264 198.11001 290.30924 593.13562 -0.00323 0.00000 0.00000 0.00000 - C 0.00855 2.32975 -0.34984 0.04112 -0.02029 -0.01916 211.33991 368.88873 422.85011 0.01365 0.00000 0.00000 0.00000 - C 6.40710 3.53653 -0.50546 0.02714 -0.05828 0.00143 -440.02906 -191.23455 630.97079 0.01368 0.00000 0.00000 0.00000 - C 7.83834 3.51048 -0.41429 -0.00752 0.06099 0.00943 -275.24383 277.20993 749.22459 -0.01185 0.00000 0.00000 0.00000 - C 2.79305 2.63694 10.50104 0.02110 -0.01681 -0.01290 -655.77442 22.96170 -433.26234 0.01284 0.00000 0.00000 0.00000 - C 5.66618 2.65672 10.63170 -0.02435 -0.00919 0.02058 718.96410 -17.86493 -178.18125 0.02661 0.00000 0.00000 0.00000 - C 3.52823 3.83547 10.47598 0.00812 0.03337 0.00601 -276.19878 149.32454 634.81987 -0.00671 0.00000 0.00000 0.00000 - C 4.97017 3.87597 10.62154 -0.01575 0.01214 -0.00500 -202.75102 444.11879 473.24935 -0.01357 0.00000 0.00000 0.00000 - C 1.40300 -0.16818 -0.64040 0.07839 -0.00832 0.00971 58.60125 -661.09786 -18.41890 0.00275 0.00000 0.00000 0.00000 - C 4.28291 -0.22226 -0.69430 0.00733 0.00346 -0.01103 144.91009 291.48830 -584.92145 -0.01663 0.00000 0.00000 0.00000 - C 2.18542 1.03189 -0.68181 -0.05220 0.02360 -0.00147 -174.24185 485.22974 -150.82836 -0.00775 0.00000 0.00000 0.00000 - C 3.56769 1.01893 -0.83170 0.03351 -0.00839 0.02415 429.79918 -356.30214 53.24103 0.00499 0.00000 0.00000 0.00000 - C 7.07874 0.18500 10.64948 0.00851 0.00037 -0.00101 -1078.09269 -315.03641 1617.37119 0.02111 0.00000 0.00000 0.00000 - C 1.39066 0.17693 10.49058 -0.01194 0.00025 -0.00239 202.81290 282.36068 -806.44685 -0.00118 0.00000 0.00000 0.00000 - C 7.74235 1.42389 10.56761 0.04191 -0.01415 0.02731 434.15309 -320.61921 -272.65175 -0.00135 0.00000 0.00000 0.00000 - C 0.66684 1.41939 10.58389 -0.00039 -0.01756 -0.02636 475.96241 41.38262 190.02366 -0.00677 0.00000 0.00000 0.00000 - C 1.44976 2.31566 -0.55823 -0.00935 -0.06024 0.00145 -30.43507 -535.49554 -587.66227 -0.00317 0.00000 0.00000 0.00000 - C 4.31204 2.24299 -0.77288 -0.03247 0.00149 -0.00014 -1086.97894 415.92719 -675.05595 0.00728 0.00000 0.00000 0.00000 - C 2.14860 3.47213 -0.68885 -0.00986 0.05201 -0.00242 467.81711 -82.08859 -104.71027 0.01198 0.00000 0.00000 0.00000 - C 3.55750 3.45743 -0.76198 0.03033 0.01757 0.00088 -811.78952 -695.46512 -317.96440 -0.00297 0.00000 0.00000 0.00000 - C 7.05216 2.61797 10.73663 0.01982 0.03721 -0.03000 -216.45102 -553.10547 580.09284 0.00471 0.00000 0.00000 0.00000 - C 1.38920 2.61621 10.43896 -0.02123 0.02689 0.02308 207.62178 802.11705 -692.67572 0.00566 0.00000 0.00000 0.00000 - C 7.76282 3.87310 10.62726 0.01434 -0.01723 0.00657 726.94152 -385.11296 438.17720 -0.01273 0.00000 0.00000 0.00000 - C 0.66326 3.86533 10.52421 0.01006 -0.00405 -0.00580 275.01612 205.85892 -676.25666 -0.00459 0.00000 0.00000 0.00000 -32 -time= 891.000 (fs) Energy= -186.53724 (Hartree) Temperature= 466.120 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.73107 -0.20745 -0.53283 -0.03828 0.04972 0.00119 -572.29646 65.90978 -256.46907 0.00709 0.00000 0.00000 0.00000 - C 0.05839 -0.10917 -0.38461 -0.04358 -0.04703 -0.01209 -1148.19279 290.51305 803.00967 -0.00238 0.00000 0.00000 0.00000 - C 6.42316 1.06065 -0.35992 -0.00489 -0.00742 -0.03210 121.37555 -450.31696 -501.04740 -0.01902 0.00000 0.00000 0.00000 - C 7.85741 1.10143 -0.33465 -0.01974 -0.01063 0.00634 -651.91872 233.29747 -899.80053 0.00928 0.00000 0.00000 0.00000 - C 2.81542 0.15940 10.39616 0.00912 0.00784 0.02202 61.23308 -587.60671 268.71319 -0.00190 0.00000 0.00000 0.00000 - C 5.70278 0.21182 10.70764 -0.07161 -0.01562 -0.00979 283.02486 1067.10836 411.30742 0.00285 0.00000 0.00000 0.00000 - C 3.53673 1.39774 10.51192 -0.01665 0.00460 0.00046 1407.03460 -1030.41794 449.07049 -0.00858 0.00000 0.00000 0.00000 - C 4.94814 1.44044 10.65990 0.00683 -0.02055 -0.01177 450.75750 252.83844 -1303.72954 -0.00744 0.00000 0.00000 0.00000 - C 5.70479 2.26702 -0.61619 0.01150 0.00718 0.01914 295.51421 341.00534 686.64574 -0.00619 0.00000 0.00000 0.00000 - C 0.01237 2.33260 -0.34640 0.03436 -0.02103 -0.02082 381.36388 284.99294 343.55465 0.00949 0.00000 0.00000 0.00000 - C 6.40382 3.53220 -0.49909 0.02681 -0.05130 0.00144 -327.79837 -432.19709 636.80102 0.01531 0.00000 0.00000 0.00000 - C 7.83528 3.51577 -0.40641 -0.00581 0.05547 0.00954 -306.35286 529.38451 788.11749 -0.01016 0.00000 0.00000 0.00000 - C 2.78736 2.63647 10.49617 0.03454 -0.02078 -0.01096 -568.54356 -46.52945 -486.69891 0.00866 0.00000 0.00000 0.00000 - C 5.67236 2.65616 10.63076 -0.03348 -0.00100 0.01984 618.30141 -55.84424 -93.19339 0.02523 0.00000 0.00000 0.00000 - C 3.52581 3.83835 10.48257 0.00925 0.02520 0.00426 -242.61696 287.30355 659.57033 -0.00255 0.00000 0.00000 0.00000 - C 4.96749 3.88091 10.62606 -0.01002 0.00918 -0.00445 -267.85491 494.30959 452.49394 -0.02030 0.00000 0.00000 0.00000 - C 1.40683 -0.17513 -0.64018 0.06433 0.00054 0.01259 382.70026 -695.50652 21.65373 -0.00244 0.00000 0.00000 0.00000 - C 4.28466 -0.21920 -0.70060 0.00416 -0.00340 -0.00938 175.20375 305.81306 -630.61563 -0.01788 0.00000 0.00000 0.00000 - C 2.18152 1.03772 -0.68338 -0.04583 0.01131 -0.00268 -390.06163 582.82570 -157.00868 -0.00722 0.00000 0.00000 0.00000 - C 3.57337 1.01502 -0.83017 0.02238 -0.00217 0.02191 568.33176 -390.98842 153.01351 0.00658 0.00000 0.00000 0.00000 - C 7.06832 0.18187 10.66561 0.03125 0.00094 -0.00553 -1042.92300 -313.50326 1613.08386 0.02063 0.00000 0.00000 0.00000 - C 1.39219 0.17977 10.48241 -0.01107 -0.00058 -0.00043 153.46864 283.39936 -816.40779 -0.00129 0.00000 0.00000 0.00000 - C 7.74843 1.42010 10.56601 0.03447 -0.01525 0.03036 607.43373 -379.11679 -159.83494 -0.00342 0.00000 0.00000 0.00000 - C 0.67159 1.41908 10.58470 -0.00209 -0.01366 -0.02852 474.33394 -31.19621 80.95266 -0.00829 0.00000 0.00000 0.00000 - C 1.44907 2.30781 -0.56405 -0.00739 -0.04851 0.00288 -69.10674 -784.55569 -581.77704 -0.00228 0.00000 0.00000 0.00000 - C 4.29983 2.24721 -0.77964 -0.01407 -0.00520 0.00340 -1221.22831 422.08903 -675.72431 0.00588 0.00000 0.00000 0.00000 - C 2.15287 3.47346 -0.69000 -0.02045 0.04438 -0.00151 427.04863 132.94527 -114.80537 0.01389 0.00000 0.00000 0.00000 - C 3.55063 3.45121 -0.76512 0.03679 0.02805 0.00029 -686.37558 -622.79928 -314.40951 0.00006 0.00000 0.00000 0.00000 - C 7.05082 2.61398 10.74119 0.03098 0.03733 -0.03126 -134.52170 -399.25604 455.96285 0.00688 0.00000 0.00000 0.00000 - C 1.39039 2.62535 10.43298 -0.02280 0.01634 0.02353 119.83411 913.31256 -597.33373 0.00784 0.00000 0.00000 0.00000 - C 7.77068 3.86854 10.63191 0.00265 -0.01276 0.00768 786.23833 -456.32563 465.23476 -0.01582 0.00000 0.00000 0.00000 - C 0.66643 3.86722 10.51721 0.00835 -0.00123 -0.00476 316.59337 189.11223 -700.32948 -0.00251 0.00000 0.00000 0.00000 -32 -time= 892.000 (fs) Energy= -186.54050 (Hartree) Temperature= 493.067 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.72377 -0.20473 -0.53535 -0.02944 0.04045 0.00118 -730.56117 271.46627 -251.63648 0.00562 0.00000 0.00000 0.00000 - C 0.04511 -0.10821 -0.37708 -0.02388 -0.04779 -0.01646 -1328.39733 96.05691 752.91504 -0.00391 0.00000 0.00000 0.00000 - C 6.42417 1.05584 -0.36626 -0.01203 -0.00075 -0.03118 101.14954 -480.98303 -633.87758 -0.01625 0.00000 0.00000 0.00000 - C 7.85007 1.10332 -0.34338 -0.01203 -0.00861 0.00891 -733.52186 189.34398 -873.67721 0.01280 0.00000 0.00000 0.00000 - C 2.81641 0.15384 10.39976 0.01066 0.01449 0.02133 98.92695 -555.20305 359.66504 0.00113 0.00000 0.00000 0.00000 - C 5.70265 0.22184 10.71135 -0.07590 -0.02602 -0.00991 -13.04131 1002.52148 370.72141 0.00745 0.00000 0.00000 0.00000 - C 3.55011 1.38763 10.51643 -0.03263 0.01433 -0.00360 1338.17255 -1011.39555 450.86059 -0.01242 0.00000 0.00000 0.00000 - C 4.95293 1.44211 10.64637 0.00805 -0.01845 -0.00688 478.97939 167.86516 -1352.49356 -0.00164 0.00000 0.00000 0.00000 - C 5.70822 2.27072 -0.60853 -0.00045 0.00122 0.01516 343.06219 370.70685 765.67016 -0.00855 0.00000 0.00000 0.00000 - C 0.01760 2.33458 -0.34383 0.02521 -0.02049 -0.02211 523.44284 198.05047 257.35343 0.00464 0.00000 0.00000 0.00000 - C 6.40165 3.52576 -0.49267 0.02394 -0.03901 0.00142 -216.94229 -644.27283 642.66684 0.01617 0.00000 0.00000 0.00000 - C 7.83197 3.52336 -0.39813 -0.00277 0.04564 0.00942 -330.36642 758.73417 827.45369 -0.00776 0.00000 0.00000 0.00000 - C 2.78310 2.63515 10.49085 0.04524 -0.02223 -0.00881 -425.75384 -132.42048 -532.13323 0.00387 0.00000 0.00000 0.00000 - C 5.67716 2.65556 10.63065 -0.03972 0.00682 0.01878 479.87264 -59.97011 -11.26219 0.02268 0.00000 0.00000 0.00000 - C 3.52376 3.84226 10.48934 0.00998 0.01555 0.00249 -204.37923 391.48312 677.09108 0.00163 0.00000 0.00000 0.00000 - C 4.96440 3.88624 10.63041 -0.00495 0.00566 -0.00386 -309.29186 532.27297 434.00987 -0.02564 0.00000 0.00000 0.00000 - C 1.41332 -0.18207 -0.63944 0.04645 0.00931 0.01562 648.66527 -693.27994 73.58713 -0.00733 0.00000 0.00000 0.00000 - C 4.28658 -0.21629 -0.70730 0.00123 -0.00926 -0.00752 192.41958 291.75275 -669.49503 -0.01777 0.00000 0.00000 0.00000 - C 2.17572 1.04401 -0.68506 -0.03571 -0.00217 -0.00397 -579.55898 629.60129 -168.20376 -0.00619 0.00000 0.00000 0.00000 - C 3.57998 1.01102 -0.82774 0.00904 0.00484 0.01934 660.87439 -399.93852 243.48304 0.00744 0.00000 0.00000 0.00000 - C 7.05918 0.17877 10.68151 0.05048 0.00132 -0.00967 -913.73699 -309.62013 1590.10577 0.01877 0.00000 0.00000 0.00000 - C 1.39327 0.18258 10.47423 -0.00917 -0.00160 0.00138 107.70413 281.00210 -818.27618 -0.00172 0.00000 0.00000 0.00000 - C 7.75593 1.41568 10.56567 0.02548 -0.01515 0.03290 749.94403 -442.14740 -34.42375 -0.00495 0.00000 0.00000 0.00000 - C 0.67624 1.41820 10.58433 -0.00332 -0.00914 -0.03006 465.69780 -87.67227 -37.08600 -0.00911 0.00000 0.00000 0.00000 - C 1.44808 2.29796 -0.56975 -0.00539 -0.03314 0.00413 -99.64652 -985.12027 -569.97171 -0.00100 0.00000 0.00000 0.00000 - C 4.28704 2.25122 -0.78626 0.00474 -0.01182 0.00711 -1279.41506 400.58945 -661.77161 0.00431 0.00000 0.00000 0.00000 - C 2.15630 3.47663 -0.69121 -0.02900 0.03412 -0.00059 342.49724 316.45426 -121.15932 0.01466 0.00000 0.00000 0.00000 - C 3.54529 3.44614 -0.76825 0.04042 0.03743 -0.00032 -534.25300 -506.81748 -313.31825 0.00314 0.00000 0.00000 0.00000 - C 7.05075 2.61153 10.74446 0.03989 0.03518 -0.03201 -6.44634 -244.90185 326.60676 0.00846 0.00000 0.00000 0.00000 - C 1.39065 2.63515 10.42798 -0.02206 0.00476 0.02350 25.57904 980.87772 -500.16097 0.00943 0.00000 0.00000 0.00000 - C 7.77865 3.86345 10.63688 -0.00847 -0.00746 0.00846 797.19309 -509.06387 496.88599 -0.01777 0.00000 0.00000 0.00000 - C 0.66994 3.86906 10.51001 0.00615 0.00196 -0.00350 351.13154 184.02782 -720.12899 -0.00018 0.00000 0.00000 0.00000 -32 -time= 893.000 (fs) Energy= -186.54155 (Hartree) Temperature= 507.619 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.71525 -0.20034 -0.53781 -0.01828 0.02806 0.00129 -852.27786 438.70824 -246.84734 0.00360 0.00000 0.00000 0.00000 - C 0.03084 -0.10922 -0.37023 -0.00444 -0.04556 -0.02029 -1427.14177 -101.53651 684.78955 -0.00529 0.00000 0.00000 0.00000 - C 6.42469 1.05100 -0.37389 -0.01905 0.00594 -0.02967 51.38560 -484.09594 -762.86176 -0.01289 0.00000 0.00000 0.00000 - C 7.84224 1.10486 -0.35175 -0.00347 -0.00705 0.01105 -783.26797 153.74640 -836.93394 0.01552 0.00000 0.00000 0.00000 - C 2.81784 0.14889 10.40424 0.01085 0.02085 0.02036 142.99195 -495.27993 447.76054 0.00397 0.00000 0.00000 0.00000 - C 5.69938 0.23079 10.71465 -0.07343 -0.03561 -0.01004 -326.87201 894.93517 329.67127 0.01131 0.00000 0.00000 0.00000 - C 3.56215 1.37811 10.52079 -0.04625 0.02275 -0.00736 1203.25994 -952.15796 435.88903 -0.01534 0.00000 0.00000 0.00000 - C 4.95805 1.44303 10.63256 0.00760 -0.01524 -0.00219 512.27079 91.57711 -1381.04009 0.00416 0.00000 0.00000 0.00000 - C 5.71163 2.27448 -0.60025 -0.01140 -0.00538 0.01085 341.20068 375.73388 828.27467 -0.01021 0.00000 0.00000 0.00000 - C 0.02388 2.33571 -0.34217 0.01429 -0.01897 -0.02296 627.66706 113.32290 165.85479 -0.00063 0.00000 0.00000 0.00000 - C 6.40047 3.51770 -0.48618 0.01936 -0.02294 0.00137 -117.97289 -805.56060 648.43765 0.01624 0.00000 0.00000 0.00000 - C 7.82856 3.53283 -0.38947 0.00098 0.03213 0.00895 -341.82218 947.44680 866.31350 -0.00485 0.00000 0.00000 0.00000 - C 2.78072 2.63291 10.48516 0.05238 -0.02151 -0.00651 -238.69927 -224.31607 -568.63713 -0.00126 0.00000 0.00000 0.00000 - C 5.68032 2.65524 10.63131 -0.04223 0.01363 0.01752 315.62350 -31.76074 66.29726 0.01904 0.00000 0.00000 0.00000 - C 3.52213 3.84682 10.49622 0.01050 0.00506 0.00072 -163.10685 455.77622 687.31282 0.00562 0.00000 0.00000 0.00000 - C 4.96110 3.89179 10.63458 -0.00089 0.00186 -0.00329 -329.77032 555.69020 417.95049 -0.02921 0.00000 0.00000 0.00000 - C 1.42172 -0.18861 -0.63806 0.02688 0.01760 0.01835 840.70599 -654.77582 138.06508 -0.01156 0.00000 0.00000 0.00000 - C 4.28856 -0.21375 -0.71431 -0.00167 -0.01392 -0.00555 197.50051 253.47377 -700.68459 -0.01642 0.00000 0.00000 0.00000 - C 2.16845 1.05022 -0.68691 -0.02278 -0.01633 -0.00518 -727.20770 620.63306 -184.70185 -0.00487 0.00000 0.00000 0.00000 - C 3.58696 1.00722 -0.82450 -0.00535 0.01211 0.01653 698.23991 -379.94234 323.36111 0.00759 0.00000 0.00000 0.00000 - C 7.05213 0.17573 10.69701 0.06396 0.00161 -0.01328 -705.05069 -304.14677 1550.03214 0.01551 0.00000 0.00000 0.00000 - C 1.39397 0.18532 10.46610 -0.00630 -0.00282 0.00301 69.79818 274.38378 -812.64088 -0.00240 0.00000 0.00000 0.00000 - C 7.76448 1.41063 10.56668 0.01567 -0.01393 0.03484 855.30508 -504.79358 101.51732 -0.00569 0.00000 0.00000 0.00000 - C 0.68076 1.41694 10.58272 -0.00416 -0.00432 -0.03094 451.97598 -125.47662 -161.46313 -0.00917 0.00000 0.00000 0.00000 - C 1.44686 2.28674 -0.57528 -0.00392 -0.01530 0.00529 -121.93113 -1122.14263 -552.99060 0.00074 0.00000 0.00000 0.00000 - C 4.27444 2.25473 -0.79258 0.02251 -0.01775 0.01086 -1259.82592 351.72486 -632.45702 0.00274 0.00000 0.00000 0.00000 - C 2.15852 3.48120 -0.69245 -0.03434 0.02228 0.00019 222.59180 457.54025 -123.69433 0.01442 0.00000 0.00000 0.00000 - C 3.54162 3.44262 -0.77140 0.04109 0.04508 -0.00091 -367.14761 -352.06572 -314.73547 0.00585 0.00000 0.00000 0.00000 - C 7.05234 2.61053 10.74640 0.04539 0.03124 -0.03225 158.47147 -99.43677 194.15891 0.00929 0.00000 0.00000 0.00000 - C 1.38999 2.64516 10.42395 -0.01871 -0.00722 0.02303 -65.62634 1000.55743 -403.09108 0.01033 0.00000 0.00000 0.00000 - C 7.78627 3.85805 10.64220 -0.01809 -0.00163 0.00891 762.17506 -539.90145 531.78461 -0.01843 0.00000 0.00000 0.00000 - C 0.67370 3.87098 10.50266 0.00346 0.00519 -0.00197 376.55701 192.13939 -734.69153 0.00225 0.00000 0.00000 0.00000 -32 -time= 894.000 (fs) Energy= -186.54019 (Hartree) Temperature= 506.533 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.70597 -0.19480 -0.54023 -0.00587 0.01414 0.00145 -927.86740 554.72734 -241.61446 0.00134 0.00000 0.00000 0.00000 - C 0.01638 -0.11212 -0.36422 0.01340 -0.03993 -0.02328 -1445.51759 -289.88100 600.79693 -0.00629 0.00000 0.00000 0.00000 - C 6.42441 1.04640 -0.38274 -0.02525 0.01239 -0.02750 -27.41750 -459.51114 -885.64285 -0.00923 0.00000 0.00000 0.00000 - C 7.83426 1.10611 -0.35967 0.00525 -0.00621 0.01273 -797.64792 124.60551 -791.32958 0.01707 0.00000 0.00000 0.00000 - C 2.81972 0.14480 10.40956 0.00974 0.02641 0.01902 187.84753 -409.06483 531.83057 0.00649 0.00000 0.00000 0.00000 - C 5.69307 0.23827 10.71753 -0.06379 -0.04413 -0.01005 -630.48185 747.73248 288.05227 0.01414 0.00000 0.00000 0.00000 - C 3.57227 1.36953 10.52485 -0.05674 0.02994 -0.01082 1012.00627 -858.09395 405.35596 -0.01728 0.00000 0.00000 0.00000 - C 4.96349 1.44332 10.61866 0.00513 -0.01114 0.00217 543.67442 28.58636 -1390.19920 0.00976 0.00000 0.00000 0.00000 - C 5.71457 2.27801 -0.59152 -0.02090 -0.01216 0.00638 294.04403 353.48100 873.02642 -0.01113 0.00000 0.00000 0.00000 - C 0.03074 2.33606 -0.34146 0.00239 -0.01685 -0.02324 686.71303 34.91608 70.84585 -0.00596 0.00000 0.00000 0.00000 - C 6.40009 3.50870 -0.47964 0.01395 -0.00497 0.00128 -37.94288 -900.39019 654.01823 0.01553 0.00000 0.00000 0.00000 - C 7.82518 3.54364 -0.38044 0.00473 0.01576 0.00810 -337.78466 1080.30515 903.22763 -0.00157 0.00000 0.00000 0.00000 - C 2.78050 2.62977 10.47921 0.05559 -0.01902 -0.00410 -22.17030 -313.24315 -595.64640 -0.00646 0.00000 0.00000 0.00000 - C 5.68173 2.65549 10.63270 -0.04069 0.01905 0.01614 140.99963 24.62119 138.65977 0.01447 0.00000 0.00000 0.00000 - C 3.52094 3.85159 10.50312 0.01088 -0.00546 -0.00102 -119.70513 476.70903 690.21335 0.00926 0.00000 0.00000 0.00000 - C 4.95777 3.89743 10.63863 0.00206 -0.00208 -0.00274 -333.47475 563.38945 404.24795 -0.03082 0.00000 0.00000 0.00000 - C 1.43124 -0.19443 -0.63592 0.00732 0.02501 0.02046 951.83284 -582.00832 213.85508 -0.01486 0.00000 0.00000 0.00000 - C 4.29046 -0.21179 -0.72154 -0.00482 -0.01729 -0.00357 190.55297 195.94314 -723.72674 -0.01400 0.00000 0.00000 0.00000 - C 2.16024 1.05575 -0.68897 -0.00822 -0.03045 -0.00615 -821.42112 553.11972 -206.20085 -0.00342 0.00000 0.00000 0.00000 - C 3.59372 1.00392 -0.82059 -0.01946 0.01893 0.01346 676.11039 -329.87683 391.62318 0.00710 0.00000 0.00000 0.00000 - C 7.04772 0.17276 10.71196 0.07046 0.00197 -0.01628 -440.63052 -297.49781 1495.04987 0.01101 0.00000 0.00000 0.00000 - C 1.39441 0.18795 10.45810 -0.00269 -0.00409 0.00449 43.74346 262.74347 -800.30644 -0.00324 0.00000 0.00000 0.00000 - C 7.77368 1.40501 10.56914 0.00572 -0.01171 0.03596 920.08163 -562.36970 245.46095 -0.00552 0.00000 0.00000 0.00000 - C 0.68511 1.41551 10.57982 -0.00469 0.00052 -0.03107 434.73197 -143.31683 -289.46687 -0.00844 0.00000 0.00000 0.00000 - C 1.44547 2.27488 -0.58059 -0.00335 0.00376 0.00637 -138.15881 -1185.38010 -531.20845 0.00293 0.00000 0.00000 0.00000 - C 4.26277 2.25752 -0.79846 0.03811 -0.02235 0.01443 -1166.77458 278.34579 -587.64592 0.00126 0.00000 0.00000 0.00000 - C 2.15933 3.48670 -0.69368 -0.03584 0.00977 0.00072 80.60168 549.65032 -123.01295 0.01337 0.00000 0.00000 0.00000 - C 3.53965 3.44096 -0.77459 0.03899 0.05047 -0.00142 -197.26785 -165.66646 -318.60647 0.00786 0.00000 0.00000 0.00000 - C 7.05580 2.61083 10.74701 0.04679 0.02591 -0.03189 346.12012 29.73150 60.74331 0.00930 0.00000 0.00000 0.00000 - C 1.38856 2.65487 10.42087 -0.01287 -0.01894 0.02207 -142.99544 970.71565 -307.98268 0.01050 0.00000 0.00000 0.00000 - C 7.79315 3.85258 10.64789 -0.02547 0.00447 0.00886 687.36969 -546.61487 568.51198 -0.01778 0.00000 0.00000 0.00000 - C 0.67761 3.87312 10.49523 0.00033 0.00818 -0.00020 390.82865 213.59198 -742.92944 0.00460 0.00000 0.00000 0.00000 -32 -time= 895.000 (fs) Energy= -186.53677 (Hartree) Temperature= 490.313 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.69645 -0.18866 -0.54259 0.00676 0.00020 0.00164 -952.16787 613.19062 -235.69902 -0.00082 0.00000 0.00000 0.00000 - C 0.00248 -0.11667 -0.35918 0.02901 -0.03083 -0.02534 -1390.14913 -454.94901 504.44745 -0.00680 0.00000 0.00000 0.00000 - C 6.42309 1.04232 -0.39274 -0.02995 0.01814 -0.02469 -131.84756 -408.27359 -999.43398 -0.00553 0.00000 0.00000 0.00000 - C 7.82650 1.10710 -0.36705 0.01346 -0.00616 0.01399 -775.97960 98.92826 -738.77547 0.01725 0.00000 0.00000 0.00000 - C 2.82200 0.14180 10.41566 0.00745 0.03079 0.01736 228.09527 -299.83979 610.37222 0.00854 0.00000 0.00000 0.00000 - C 5.68413 0.24392 10.71999 -0.04774 -0.05122 -0.00976 -894.24096 565.29602 246.38206 0.01584 0.00000 0.00000 0.00000 - C 3.58004 1.36218 10.52845 -0.06347 0.03603 -0.01386 777.40387 -734.27290 360.50800 -0.01828 0.00000 0.00000 0.00000 - C 4.96914 1.44314 10.60485 0.00065 -0.00636 0.00619 564.86822 -17.46859 -1381.33285 0.01490 0.00000 0.00000 0.00000 - C 5.71665 2.28105 -0.58253 -0.02865 -0.01857 0.00182 207.59985 303.19791 899.29585 -0.01138 0.00000 0.00000 0.00000 - C 0.03771 2.33571 -0.34171 -0.00962 -0.01461 -0.02302 696.58710 -34.73654 -25.35704 -0.01104 0.00000 0.00000 0.00000 - C 6.40029 3.49949 -0.47305 0.00836 0.01299 0.00113 19.69256 -920.91578 659.21145 0.01408 0.00000 0.00000 0.00000 - C 7.82200 3.55509 -0.37107 0.00768 -0.00251 0.00688 -318.23208 1145.46367 936.63614 0.00196 0.00000 0.00000 0.00000 - C 2.78257 2.62585 10.47308 0.05489 -0.01528 -0.00173 207.63285 -391.88427 -612.69806 -0.01147 0.00000 0.00000 0.00000 - C 5.68145 2.65652 10.63475 -0.03535 0.02269 0.01466 -27.25314 103.39863 205.30488 0.00924 0.00000 0.00000 0.00000 - C 3.52019 3.85613 10.50998 0.01113 -0.01529 -0.00274 -74.75435 454.13662 685.91522 0.01238 0.00000 0.00000 0.00000 - C 4.95452 3.90298 10.64256 0.00393 -0.00610 -0.00227 -325.00130 554.80383 392.83434 -0.03046 0.00000 0.00000 0.00000 - C 1.44106 -0.19922 -0.63294 -0.01118 0.03115 0.02184 982.07269 -478.57176 298.35745 -0.01707 0.00000 0.00000 0.00000 - C 4.29217 -0.21055 -0.72893 -0.00822 -0.01907 -0.00164 170.58374 124.46575 -738.58651 -0.01077 0.00000 0.00000 0.00000 - C 2.15168 1.06002 -0.69129 0.00677 -0.04341 -0.00680 -855.42040 427.22692 -231.74541 -0.00198 0.00000 0.00000 0.00000 - C 3.59968 1.00140 -0.81611 -0.03221 0.02455 0.01025 595.63747 -251.59642 447.16345 0.00609 0.00000 0.00000 0.00000 - C 7.04623 0.16986 10.72624 0.06996 0.00241 -0.01878 -149.34337 -289.35812 1427.63311 0.00559 0.00000 0.00000 0.00000 - C 1.39473 0.19041 10.45028 0.00138 -0.00530 0.00587 32.60678 245.84117 -781.82121 -0.00410 0.00000 0.00000 0.00000 - C 7.78312 1.39890 10.57308 -0.00377 -0.00856 0.03618 943.69263 -610.75518 394.04131 -0.00452 0.00000 0.00000 0.00000 - C 0.68926 1.41410 10.57564 -0.00488 0.00502 -0.03051 415.33397 -141.13300 -418.03841 -0.00696 0.00000 0.00000 0.00000 - C 1.44395 2.26319 -0.58564 -0.00364 0.02257 0.00741 -152.02466 -1169.84050 -504.95234 0.00538 0.00000 0.00000 0.00000 - C 4.25268 2.25938 -0.80374 0.05060 -0.02494 0.01773 -1009.23528 185.96902 -528.08189 -0.00005 0.00000 0.00000 0.00000 - C 2.15865 3.49260 -0.69488 -0.03347 -0.00255 0.00093 -67.61423 590.07390 -120.12802 0.01176 0.00000 0.00000 0.00000 - C 3.53929 3.44139 -0.77783 0.03462 0.05304 -0.00185 -36.09436 43.00000 -324.58672 0.00893 0.00000 0.00000 0.00000 - C 7.06120 2.61220 10.74629 0.04381 0.01958 -0.03092 539.54370 136.87618 -71.20996 0.00854 0.00000 0.00000 0.00000 - C 1.38660 2.66379 10.41870 -0.00507 -0.02972 0.02067 -196.21488 892.41803 -216.83621 0.00997 0.00000 0.00000 0.00000 - C 7.79897 3.84730 10.65394 -0.03005 0.01067 0.00823 582.03738 -528.10912 605.04085 -0.01591 0.00000 0.00000 0.00000 - C 0.68153 3.87559 10.48779 -0.00305 0.01052 0.00174 392.18509 247.41807 -743.86068 0.00670 0.00000 0.00000 0.00000 -32 -time= 896.000 (fs) Energy= -186.53206 (Hartree) Temperature= 462.733 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.68720 -0.18252 -0.54488 0.01866 -0.01272 0.00180 -924.22085 614.02382 -228.98657 -0.00264 0.00000 0.00000 0.00000 - C -0.01022 -0.12250 -0.35518 0.04222 -0.01869 -0.02652 -1270.23874 -582.40320 399.58222 -0.00676 0.00000 0.00000 0.00000 - C 6.42054 1.03899 -0.40375 -0.03253 0.02292 -0.02130 -255.68123 -333.23675 -1101.61076 -0.00198 0.00000 0.00000 0.00000 - C 7.81930 1.10783 -0.37386 0.02036 -0.00691 0.01486 -720.35098 73.46167 -680.99724 0.01604 0.00000 0.00000 0.00000 - C 2.82459 0.14008 10.42248 0.00432 0.03340 0.01536 258.89764 -172.51169 682.08041 0.01002 0.00000 0.00000 0.00000 - C 5.67321 0.24746 10.72205 -0.02724 -0.05626 -0.00914 -1091.65629 353.53328 205.93785 0.01648 0.00000 0.00000 0.00000 - C 3.58519 1.35633 10.53148 -0.06616 0.04102 -0.01644 514.95234 -585.27409 303.12220 -0.01833 0.00000 0.00000 0.00000 - C 4.97481 1.44270 10.59129 -0.00553 -0.00132 0.00987 567.52661 -43.74800 -1355.83530 0.01919 0.00000 0.00000 0.00000 - C 5.71754 2.28331 -0.57346 -0.03442 -0.02386 -0.00273 89.13161 226.44366 906.71936 -0.01103 0.00000 0.00000 0.00000 - C 0.04428 2.33476 -0.34292 -0.02100 -0.01245 -0.02223 656.79633 -95.13651 -120.60980 -0.01554 0.00000 0.00000 0.00000 - C 6.40083 3.49082 -0.46641 0.00307 0.02931 0.00094 54.21706 -867.18257 663.81274 0.01189 0.00000 0.00000 0.00000 - C 7.81913 3.56644 -0.36142 0.00937 -0.02164 0.00529 -286.48174 1135.09178 964.99319 0.00562 0.00000 0.00000 0.00000 - C 2.78692 2.62130 10.46688 0.05068 -0.01061 0.00063 434.57220 -455.03594 -619.92344 -0.01596 0.00000 0.00000 0.00000 - C 5.67972 2.65850 10.63741 -0.02694 0.02438 0.01310 -173.44841 197.23303 265.85096 0.00368 0.00000 0.00000 0.00000 - C 3.51990 3.86004 10.51672 0.01116 -0.02358 -0.00444 -28.74468 390.95020 674.51116 0.01478 0.00000 0.00000 0.00000 - C 4.95143 3.90827 10.64639 0.00474 -0.01022 -0.00186 -308.78837 529.58149 383.37099 -0.02827 0.00000 0.00000 0.00000 - C 1.45042 -0.20272 -0.62906 -0.02782 0.03558 0.02242 935.84089 -349.74981 388.59529 -0.01812 0.00000 0.00000 0.00000 - C 4.29354 -0.21009 -0.73638 -0.01179 -0.01903 0.00022 136.57055 45.65482 -745.42881 -0.00701 0.00000 0.00000 0.00000 - C 2.14341 1.06250 -0.69389 0.02089 -0.05375 -0.00702 -827.46226 247.76065 -259.95289 -0.00067 0.00000 0.00000 0.00000 - C 3.60430 0.99990 -0.81122 -0.04268 0.02833 0.00697 462.45887 -150.07228 489.47593 0.00473 0.00000 0.00000 0.00000 - C 7.04763 0.16707 10.73974 0.06353 0.00290 -0.02080 139.89265 -279.35542 1349.90408 -0.00030 0.00000 0.00000 0.00000 - C 1.39512 0.19265 10.44271 0.00562 -0.00632 0.00714 38.27718 223.92898 -757.62369 -0.00481 0.00000 0.00000 0.00000 - C 7.79240 1.39244 10.57851 -0.01226 -0.00462 0.03548 928.08140 -646.14475 543.53043 -0.00293 0.00000 0.00000 0.00000 - C 0.69321 1.41290 10.57020 -0.00485 0.00893 -0.02925 395.14152 -120.35816 -544.28107 -0.00487 0.00000 0.00000 0.00000 - C 1.44228 2.25242 -0.59038 -0.00439 0.03966 0.00829 -167.08507 -1076.51267 -474.41216 0.00782 0.00000 0.00000 0.00000 - C 4.24468 2.26021 -0.80829 0.05941 -0.02497 0.02073 -800.04387 82.88430 -454.84179 -0.00121 0.00000 0.00000 0.00000 - C 2.15659 3.49840 -0.69605 -0.02779 -0.01397 0.00089 -206.00142 579.54910 -116.36486 0.00984 0.00000 0.00000 0.00000 - C 3.54036 3.44401 -0.78116 0.02867 0.05226 -0.00218 107.04371 262.30347 -332.30246 0.00902 0.00000 0.00000 0.00000 - C 7.06840 2.61438 10.74430 0.03690 0.01257 -0.02926 720.66752 217.85149 -199.13211 0.00711 0.00000 0.00000 0.00000 - C 1.38443 2.67149 10.41739 0.00382 -0.03887 0.01886 -217.19430 769.54563 -131.44625 0.00881 0.00000 0.00000 0.00000 - C 7.80355 3.84246 10.66033 -0.03155 0.01676 0.00703 457.76192 -483.98791 639.00562 -0.01296 0.00000 0.00000 0.00000 - C 0.68533 3.87850 10.48043 -0.00644 0.01175 0.00382 379.56821 290.91237 -736.74322 0.00836 0.00000 0.00000 0.00000 -32 -time= 897.000 (fs) Energy= -186.52713 (Hartree) Temperature= 430.067 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.67873 -0.17691 -0.54709 0.02896 -0.02379 0.00185 -847.07912 561.44531 -221.59831 -0.00397 0.00000 0.00000 0.00000 - C -0.02118 -0.12909 -0.35228 0.05305 -0.00444 -0.02694 -1095.67894 -659.68949 289.88529 -0.00617 0.00000 0.00000 0.00000 - C 6.41663 1.03660 -0.41565 -0.03261 0.02643 -0.01735 -390.18080 -238.45434 -1189.74493 0.00127 0.00000 0.00000 0.00000 - C 7.81294 1.10828 -0.38006 0.02543 -0.00824 0.01531 -636.18572 44.91092 -619.64519 0.01363 0.00000 0.00000 0.00000 - C 2.82736 0.13973 10.42994 0.00067 0.03384 0.01309 276.74558 -34.42717 745.53909 0.01085 0.00000 0.00000 0.00000 - C 5.66117 0.24867 10.72373 -0.00472 -0.05841 -0.00818 -1204.29842 120.94707 168.09925 0.01619 0.00000 0.00000 0.00000 - C 3.58760 1.35217 10.53383 -0.06474 0.04488 -0.01854 241.42631 -415.68316 235.07177 -0.01740 0.00000 0.00000 0.00000 - C 4.98026 1.44221 10.57814 -0.01265 0.00335 0.01335 544.66460 -49.20862 -1315.09182 0.02224 0.00000 0.00000 0.00000 - C 5.71701 2.28459 -0.56451 -0.03812 -0.02739 -0.00709 -53.16478 127.78942 895.38082 -0.01017 0.00000 0.00000 0.00000 - C 0.04998 2.33330 -0.34505 -0.03109 -0.01058 -0.02100 569.96747 -146.61579 -212.60601 -0.01911 0.00000 0.00000 0.00000 - C 6.40150 3.48336 -0.45974 -0.00179 0.04268 0.00073 66.92367 -745.99669 667.61920 0.00906 0.00000 0.00000 0.00000 - C 7.81665 3.57690 -0.35155 0.00958 -0.04044 0.00339 -247.74419 1045.62070 986.79269 0.00922 0.00000 0.00000 0.00000 - C 2.79336 2.61632 10.46071 0.04348 -0.00531 0.00294 644.11362 -498.89645 -617.39412 -0.01959 0.00000 0.00000 0.00000 - C 5.67687 2.66148 10.64061 -0.01652 0.02393 0.01136 -284.82852 298.04442 319.94406 -0.00188 0.00000 0.00000 0.00000 - C 3.52008 3.86297 10.52328 0.01082 -0.02972 -0.00607 17.39652 293.44367 656.10096 0.01627 0.00000 0.00000 0.00000 - C 4.94854 3.91314 10.65014 0.00473 -0.01445 -0.00155 -289.19386 487.33593 375.59685 -0.02445 0.00000 0.00000 0.00000 - C 1.45863 -0.20474 -0.62424 -0.04208 0.03779 0.02219 820.80356 -202.62796 481.20572 -0.01801 0.00000 0.00000 0.00000 - C 4.29441 -0.21042 -0.74383 -0.01531 -0.01700 0.00198 87.82816 -33.02098 -744.60395 -0.00299 0.00000 0.00000 0.00000 - C 2.13600 1.06276 -0.69678 0.03294 -0.06007 -0.00673 -741.09632 25.51275 -289.04532 0.00046 0.00000 0.00000 0.00000 - C 3.60716 0.99957 -0.80604 -0.05025 0.02978 0.00371 285.98417 -32.92530 518.21943 0.00318 0.00000 0.00000 0.00000 - C 7.05165 0.16440 10.75238 0.05283 0.00330 -0.02239 402.54594 -267.37612 1263.84729 -0.00614 0.00000 0.00000 0.00000 - C 1.39573 0.19462 10.43542 0.00966 -0.00700 0.00835 61.49368 197.78410 -728.16030 -0.00524 0.00000 0.00000 0.00000 - C 7.80117 1.38578 10.58541 -0.01929 -0.00005 0.03378 877.39419 -665.24039 690.16244 -0.00104 0.00000 0.00000 0.00000 - C 0.69696 1.41206 10.56355 -0.00467 0.01199 -0.02737 375.06843 -83.44818 -665.29012 -0.00235 0.00000 0.00000 0.00000 - C 1.44043 2.24330 -0.59478 -0.00493 0.05347 0.00893 -185.22766 -912.51907 -440.19476 0.00986 0.00000 0.00000 0.00000 - C 4.23913 2.26000 -0.81198 0.06433 -0.02234 0.02333 -554.42826 -20.35955 -369.17956 -0.00228 0.00000 0.00000 0.00000 - C 2.15338 3.50361 -0.69717 -0.01987 -0.02370 0.00066 -320.90647 521.79591 -112.77010 0.00778 0.00000 0.00000 0.00000 - C 3.54261 3.44880 -0.78457 0.02182 0.04790 -0.00239 225.58963 478.39218 -341.40194 0.00824 0.00000 0.00000 0.00000 - C 7.07713 2.61708 10.74110 0.02678 0.00522 -0.02688 873.22821 269.82237 -320.18476 0.00520 0.00000 0.00000 0.00000 - C 1.38241 2.67757 10.41685 0.01287 -0.04569 0.01671 -201.40304 608.82433 -53.53204 0.00707 0.00000 0.00000 0.00000 - C 7.80682 3.83831 10.66701 -0.03000 0.02258 0.00522 327.31319 -414.67932 667.98433 -0.00915 0.00000 0.00000 0.00000 - C 0.68886 3.88190 10.47322 -0.00948 0.01147 0.00604 352.92918 339.49948 -721.00596 0.00941 0.00000 0.00000 0.00000 -32 -time= 898.000 (fs) Energy= -186.52315 (Hartree) Temperature= 399.875 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.67146 -0.17228 -0.54923 0.03711 -0.03261 0.00176 -727.30993 463.10259 -213.98878 -0.00476 0.00000 0.00000 0.00000 - C -0.02994 -0.13587 -0.35050 0.06144 0.01048 -0.02675 -876.32362 -678.02960 178.43810 -0.00510 0.00000 0.00000 0.00000 - C 6.41138 1.03531 -0.42826 -0.03001 0.02836 -0.01301 -524.99882 -129.18497 -1261.52712 0.00411 0.00000 0.00000 0.00000 - C 7.80763 1.10839 -0.38563 0.02826 -0.00994 0.01530 -531.03140 10.85200 -556.41285 0.01038 0.00000 0.00000 0.00000 - C 2.83015 0.14079 10.43793 -0.00306 0.03189 0.01057 279.54968 105.48991 799.62393 0.01097 0.00000 0.00000 0.00000 - C 5.64893 0.24746 10.72507 0.01736 -0.05699 -0.00701 -1223.81151 -120.56818 134.22139 0.01515 0.00000 0.00000 0.00000 - C 3.58734 1.34987 10.53542 -0.05950 0.04737 -0.02014 -26.21593 -230.12719 158.36511 -0.01547 0.00000 0.00000 0.00000 - C 4.98518 1.44186 10.56554 -0.01974 0.00709 0.01677 492.36490 -35.34195 -1259.94398 0.02366 0.00000 0.00000 0.00000 - C 5.71490 2.28473 -0.55585 -0.03961 -0.02856 -0.01113 -210.74833 14.52998 865.99743 -0.00884 0.00000 0.00000 0.00000 - C 0.05439 2.33139 -0.34804 -0.03931 -0.00894 -0.01937 441.46345 -190.34423 -299.48762 -0.02146 0.00000 0.00000 0.00000 - C 6.40209 3.47766 -0.45303 -0.00621 0.05227 0.00039 59.53179 -569.54362 670.56951 0.00572 0.00000 0.00000 0.00000 - C 7.81457 3.58568 -0.34155 0.00852 -0.05757 0.00126 -208.10395 878.42865 1000.76582 0.01243 0.00000 0.00000 0.00000 - C 2.80160 2.61111 10.45465 0.03395 0.00043 0.00512 823.88350 -520.86095 -605.29512 -0.02205 0.00000 0.00000 0.00000 - C 5.67334 2.66545 10.64428 -0.00530 0.02131 0.00942 -353.09864 396.98719 366.86786 -0.00710 0.00000 0.00000 0.00000 - C 3.52070 3.86468 10.52959 0.01001 -0.03319 -0.00768 62.15672 170.56685 630.92985 0.01673 0.00000 0.00000 0.00000 - C 4.94584 3.91742 10.65384 0.00409 -0.01878 -0.00130 -269.60383 427.57563 369.12200 -0.01926 0.00000 0.00000 0.00000 - C 1.46510 -0.20521 -0.61851 -0.05349 0.03730 0.02123 646.85444 -46.40247 572.88214 -0.01679 0.00000 0.00000 0.00000 - C 4.29466 -0.21145 -0.75119 -0.01826 -0.01293 0.00375 24.56282 -103.32703 -736.45446 0.00105 0.00000 0.00000 0.00000 - C 2.12995 1.06053 -0.69995 0.04186 -0.06100 -0.00590 -604.90114 -222.83965 -316.91875 0.00135 0.00000 0.00000 0.00000 - C 3.60795 1.00047 -0.80070 -0.05457 0.02874 0.00052 78.22409 90.17994 533.48819 0.00160 0.00000 0.00000 0.00000 - C 7.05786 0.16186 10.76409 0.03955 0.00355 -0.02357 620.98103 -253.71828 1171.21432 -0.01145 0.00000 0.00000 0.00000 - C 1.39675 0.19631 10.42849 0.01321 -0.00723 0.00946 101.46910 168.84984 -693.68866 -0.00523 0.00000 0.00000 0.00000 - C 7.80915 1.37913 10.59371 -0.02452 0.00510 0.03121 797.66557 -665.43102 829.77952 0.00082 0.00000 0.00000 0.00000 - C 0.70052 1.41172 10.55576 -0.00447 0.01394 -0.02484 355.79095 -33.86801 -778.49263 0.00038 0.00000 0.00000 0.00000 - C 1.43838 2.23638 -0.59882 -0.00461 0.06269 0.00923 -205.57434 -691.44275 -403.34796 0.01115 0.00000 0.00000 0.00000 - C 4.23625 2.25888 -0.81471 0.06535 -0.01720 0.02551 -288.43073 -112.71541 -272.79485 -0.00333 0.00000 0.00000 0.00000 - C 2.14935 3.50785 -0.69827 -0.01095 -0.03109 0.00037 -403.05770 423.82308 -110.08426 0.00565 0.00000 0.00000 0.00000 - C 3.54577 3.45556 -0.78808 0.01462 0.04007 -0.00251 315.81895 676.44041 -351.35266 0.00686 0.00000 0.00000 0.00000 - C 7.08697 2.61999 10.73679 0.01458 -0.00211 -0.02376 983.97867 291.40781 -431.36119 0.00301 0.00000 0.00000 0.00000 - C 1.38093 2.68177 10.41701 0.02107 -0.04961 0.01424 -148.17487 419.91160 15.48354 0.00483 0.00000 0.00000 0.00000 - C 7.80885 3.83510 10.67390 -0.02566 0.02781 0.00288 203.31497 -321.32334 689.49687 -0.00470 0.00000 0.00000 0.00000 - C 0.69200 3.88577 10.46625 -0.01179 0.00942 0.00830 313.77413 386.92318 -696.09472 0.00970 0.00000 0.00000 0.00000 -32 -time= 899.000 (fs) Energy= -186.52106 (Hartree) Temperature= 379.302 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.66572 -0.16900 -0.55130 0.04256 -0.03895 0.00145 -573.84547 328.25030 -206.76410 -0.00508 0.00000 0.00000 0.00000 - C -0.03616 -0.14222 -0.34982 0.06700 0.02427 -0.02600 -622.30623 -634.69166 67.80325 -0.00374 0.00000 0.00000 0.00000 - C 6.40489 1.03519 -0.44142 -0.02489 0.02851 -0.00841 -649.06878 -11.94766 -1315.37497 0.00647 0.00000 0.00000 0.00000 - C 7.80349 1.10809 -0.39056 0.02874 -0.01175 0.01487 -414.18174 -30.26456 -493.20443 0.00672 0.00000 0.00000 0.00000 - C 2.83282 0.14316 10.44636 -0.00653 0.02754 0.00794 266.89011 237.31168 843.27865 0.01038 0.00000 0.00000 0.00000 - C 5.63741 0.24390 10.72612 0.03707 -0.05147 -0.00583 -1152.02540 -356.20209 105.18646 0.01352 0.00000 0.00000 0.00000 - C 3.58462 1.34953 10.53617 -0.05086 0.04823 -0.02125 -272.19047 -34.27941 75.05523 -0.01255 0.00000 0.00000 0.00000 - C 4.98929 1.44180 10.55363 -0.02590 0.00930 0.02027 410.77847 -6.05374 -1190.65580 0.02324 0.00000 0.00000 0.00000 - C 5.71116 2.28370 -0.54765 -0.03887 -0.02702 -0.01472 -374.48639 -103.54994 819.92841 -0.00708 0.00000 0.00000 0.00000 - C 0.05718 2.32912 -0.35184 -0.04533 -0.00747 -0.01745 278.95383 -227.30667 -379.61630 -0.02239 0.00000 0.00000 0.00000 - C 6.40243 3.47413 -0.44631 -0.01026 0.05759 -0.00003 33.85794 -353.45635 672.15228 0.00210 0.00000 0.00000 0.00000 - C 7.81284 3.59209 -0.33149 0.00678 -0.07143 -0.00107 -172.88552 640.40485 1005.93487 0.01489 0.00000 0.00000 0.00000 - C 2.81124 2.60592 10.44881 0.02275 0.00649 0.00715 964.24247 -519.10926 -584.17494 -0.02315 0.00000 0.00000 0.00000 - C 5.66959 2.67030 10.64834 0.00562 0.01657 0.00720 -374.98237 485.09437 405.75605 -0.01169 0.00000 0.00000 0.00000 - C 3.52173 3.86501 10.53558 0.00865 -0.03373 -0.00918 103.53786 33.31468 599.14912 0.01611 0.00000 0.00000 0.00000 - C 4.94331 3.92092 10.65747 0.00313 -0.02314 -0.00115 -252.69461 349.92819 363.70996 -0.01299 0.00000 0.00000 0.00000 - C 1.46935 -0.20413 -0.61191 -0.06169 0.03375 0.01964 425.71846 107.81605 660.60883 -0.01462 0.00000 0.00000 0.00000 - C 4.29415 -0.21302 -0.75840 -0.02021 -0.00698 0.00554 -50.91609 -156.79926 -720.98854 0.00493 0.00000 0.00000 0.00000 - C 2.12563 1.05578 -0.70336 0.04695 -0.05586 -0.00454 -431.79859 -475.03856 -341.35538 0.00205 0.00000 0.00000 0.00000 - C 3.60647 1.00256 -0.79535 -0.05548 0.02540 -0.00254 -147.39196 208.98772 535.60649 0.00009 0.00000 0.00000 0.00000 - C 7.06571 0.15947 10.77483 0.02516 0.00360 -0.02424 784.52528 -239.06933 1073.73182 -0.01580 0.00000 0.00000 0.00000 - C 1.39831 0.19770 10.42194 0.01588 -0.00694 0.01052 156.08086 138.95744 -654.61260 -0.00473 0.00000 0.00000 0.00000 - C 7.81611 1.37269 10.60330 -0.02780 0.01064 0.02770 696.31371 -644.33408 958.75951 0.00238 0.00000 0.00000 0.00000 - C 0.70390 1.41196 10.54695 -0.00434 0.01465 -0.02179 337.31006 23.77549 -881.22312 0.00310 0.00000 0.00000 0.00000 - C 1.43613 2.23206 -0.60247 -0.00301 0.06659 0.00914 -224.62812 -432.27706 -365.23288 0.01141 0.00000 0.00000 0.00000 - C 4.23607 2.25704 -0.81638 0.06263 -0.01019 0.02719 -18.24163 -183.83087 -167.37398 -0.00445 0.00000 0.00000 0.00000 - C 2.14487 3.51080 -0.69936 -0.00226 -0.03553 0.00019 -448.32699 295.28793 -108.58083 0.00349 0.00000 0.00000 0.00000 - C 3.54953 3.46398 -0.79170 0.00745 0.02914 -0.00250 376.25943 842.10616 -361.75697 0.00519 0.00000 0.00000 0.00000 - C 7.09742 2.62282 10.73149 0.00144 -0.00898 -0.01999 1044.26067 282.69381 -529.62311 0.00071 0.00000 0.00000 0.00000 - C 1.38032 2.68392 10.41775 0.02768 -0.05028 0.01153 -61.04796 214.78248 74.30624 0.00221 0.00000 0.00000 0.00000 - C 7.80982 3.83304 10.68091 -0.01913 0.03202 0.00010 97.23876 -206.36205 701.37746 0.00012 0.00000 0.00000 0.00000 - C 0.69465 3.89003 10.45964 -0.01304 0.00551 0.01058 265.05041 425.86143 -661.80668 0.00916 0.00000 0.00000 0.00000 -32 -time= 900.000 (fs) Energy= -186.52128 (Hartree) Temperature= 373.032 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.66174 -0.16732 -0.55331 0.04511 -0.04257 0.00091 -397.85025 167.20378 -200.79156 -0.00502 0.00000 0.00000 0.00000 - C -0.03962 -0.14756 -0.35022 0.06932 0.03501 -0.02476 -345.27753 -534.34523 -39.71969 -0.00229 0.00000 0.00000 0.00000 - C 6.39737 1.03625 -0.45492 -0.01762 0.02670 -0.00369 -751.96419 105.92039 -1350.19457 0.00829 0.00000 0.00000 0.00000 - C 7.80053 1.10730 -0.39487 0.02703 -0.01339 0.01398 -295.35016 -78.87047 -431.75673 0.00311 0.00000 0.00000 0.00000 - C 2.83522 0.14667 10.45512 -0.00943 0.02111 0.00517 239.88967 351.15882 876.05548 0.00910 0.00000 0.00000 0.00000 - C 5.62742 0.23821 10.72694 0.05309 -0.04192 -0.00487 -998.75105 -569.02836 81.04760 0.01135 0.00000 0.00000 0.00000 - C 3.57979 1.35118 10.53604 -0.03944 0.04706 -0.02181 -482.44106 165.09744 -12.83189 -0.00871 0.00000 0.00000 0.00000 - C 4.99233 1.44212 10.54257 -0.03033 0.00971 0.02388 303.71356 32.40366 -1106.88093 0.02097 0.00000 0.00000 0.00000 - C 5.70580 2.28155 -0.54006 -0.03592 -0.02283 -0.01776 -535.17370 -215.26884 759.00576 -0.00487 0.00000 0.00000 0.00000 - C 0.05810 2.32654 -0.35636 -0.04890 -0.00608 -0.01536 91.55609 -258.19034 -451.80911 -0.02184 0.00000 0.00000 0.00000 - C 6.40235 3.47298 -0.43959 -0.01390 0.05865 -0.00060 -8.54910 -115.34280 671.98993 -0.00153 0.00000 0.00000 0.00000 - C 7.81139 3.59554 -0.32147 0.00516 -0.08049 -0.00355 -144.83145 345.06977 1001.48401 0.01622 0.00000 0.00000 0.00000 - C 2.82182 2.60099 10.44327 0.01047 0.01279 0.00899 1058.31505 -492.30781 -554.63847 -0.02282 0.00000 0.00000 0.00000 - C 5.66607 2.67583 10.65269 0.01543 0.00997 0.00477 -351.71497 553.60894 435.47093 -0.01545 0.00000 0.00000 0.00000 - C 3.52313 3.86395 10.54120 0.00672 -0.03140 -0.01053 139.31136 -106.15927 561.13797 0.01447 0.00000 0.00000 0.00000 - C 4.94091 3.92346 10.66106 0.00210 -0.02731 -0.00105 -239.75528 254.22868 358.92197 -0.00596 0.00000 0.00000 0.00000 - C 1.47106 -0.20166 -0.60449 -0.06648 0.02705 0.01741 170.67971 247.33916 741.75517 -0.01171 0.00000 0.00000 0.00000 - C 4.29281 -0.21488 -0.76539 -0.02068 0.00059 0.00744 -134.45426 -185.65643 -698.12777 0.00849 0.00000 0.00000 0.00000 - C 2.12325 1.04872 -0.70696 0.04794 -0.04481 -0.00271 -237.67806 -706.01992 -360.15419 0.00265 0.00000 0.00000 0.00000 - C 3.60271 1.00570 -0.79010 -0.05299 0.02024 -0.00542 -376.76463 313.99207 525.06218 -0.00125 0.00000 0.00000 0.00000 - C 7.07459 0.15723 10.78456 0.01074 0.00359 -0.02448 888.55672 -224.18344 973.44874 -0.01890 0.00000 0.00000 0.00000 - C 1.40052 0.19881 10.41583 0.01747 -0.00625 0.01151 221.74114 110.24891 -611.14743 -0.00370 0.00000 0.00000 0.00000 - C 7.82193 1.36668 10.61403 -0.02904 0.01641 0.02342 581.38833 -600.33690 1073.25878 0.00348 0.00000 0.00000 0.00000 - C 0.70709 1.41280 10.53724 -0.00439 0.01398 -0.01825 319.38727 84.34758 -971.35692 0.00560 0.00000 0.00000 0.00000 - C 1.43376 2.23049 -0.60574 -0.00020 0.06505 0.00870 -237.04932 -156.97335 -327.48750 0.01053 0.00000 0.00000 0.00000 - C 4.23847 2.25478 -0.81693 0.05647 -0.00219 0.02828 240.72695 -225.99078 -55.00972 -0.00566 0.00000 0.00000 0.00000 - C 2.14029 3.51229 -0.70044 0.00527 -0.03675 0.00020 -457.65848 148.36868 -107.81923 0.00130 0.00000 0.00000 0.00000 - C 3.55360 3.47361 -0.79542 0.00054 0.01589 -0.00234 407.05968 962.57546 -372.12471 0.00357 0.00000 0.00000 0.00000 - C 7.10792 2.62527 10.72537 -0.01152 -0.01483 -0.01572 1050.24047 245.55763 -612.33356 -0.00157 0.00000 0.00000 0.00000 - C 1.38086 2.68399 10.41897 0.03216 -0.04767 0.00863 53.39903 6.88616 121.93225 -0.00068 0.00000 0.00000 0.00000 - C 7.81001 3.83230 10.68793 -0.01111 0.03469 -0.00296 18.15062 -73.97015 701.73544 0.00503 0.00000 0.00000 0.00000 - C 0.69676 3.89451 10.45346 -0.01309 0.00003 0.01283 211.14783 448.63697 -618.12225 0.00779 0.00000 0.00000 0.00000 -32 -time= 901.000 (fs) Energy= -186.52355 (Hartree) Temperature= 381.689 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.65963 -0.16741 -0.55528 0.04468 -0.04336 0.00008 -211.32685 -8.78667 -197.06054 -0.00470 0.00000 0.00000 0.00000 - C -0.04020 -0.15146 -0.35164 0.06789 0.04117 -0.02302 -58.68983 -389.61733 -142.12916 -0.00099 0.00000 0.00000 0.00000 - C 6.38913 1.03841 -0.46858 -0.00878 0.02291 0.00100 -824.81787 216.31409 -1365.49026 0.00948 0.00000 0.00000 0.00000 - C 7.79870 1.10596 -0.39861 0.02352 -0.01464 0.01265 -183.60302 -134.24738 -374.00483 -0.00008 0.00000 0.00000 0.00000 - C 2.83723 0.15106 10.46410 -0.01150 0.01325 0.00237 200.89759 438.43027 897.38436 0.00717 0.00000 0.00000 0.00000 - C 5.61963 0.23079 10.72754 0.06476 -0.02905 -0.00423 -779.23142 -742.33654 60.87927 0.00870 0.00000 0.00000 0.00000 - C 3.57334 1.35478 10.53501 -0.02615 0.04353 -0.02184 -645.49798 359.67685 -103.04551 -0.00411 0.00000 0.00000 0.00000 - C 4.99411 1.44285 10.53248 -0.03255 0.00831 0.02761 178.32525 72.53977 -1008.16655 0.01705 0.00000 0.00000 0.00000 - C 5.69897 2.27845 -0.53320 -0.03092 -0.01635 -0.02006 -683.68116 -309.64444 685.54885 -0.00226 0.00000 0.00000 0.00000 - C 0.05699 2.32371 -0.36151 -0.04986 -0.00469 -0.01314 -110.62615 -283.32811 -515.35332 -0.01988 0.00000 0.00000 0.00000 - C 6.40169 3.47425 -0.43290 -0.01694 0.05569 -0.00124 -66.01568 127.16399 669.46552 -0.00489 0.00000 0.00000 0.00000 - C 7.81016 3.59566 -0.31160 0.00430 -0.08360 -0.00619 -123.48306 12.28733 986.76482 0.01616 0.00000 0.00000 0.00000 - C 2.83284 2.59660 10.43809 -0.00241 0.01930 0.01049 1101.59663 -439.44695 -517.50969 -0.02110 0.00000 0.00000 0.00000 - C 5.66319 2.68178 10.65724 0.02351 0.00176 0.00212 -287.90448 594.80922 455.17795 -0.01821 0.00000 0.00000 0.00000 - C 3.52480 3.86159 10.54637 0.00440 -0.02646 -0.01165 167.07690 -235.99724 517.56487 0.01203 0.00000 0.00000 0.00000 - C 4.93860 3.92487 10.66461 0.00141 -0.03091 -0.00099 -231.05200 141.31991 354.54356 0.00143 0.00000 0.00000 0.00000 - C 1.47002 -0.19807 -0.59635 -0.06771 0.01766 0.01457 -104.16748 359.16823 813.70558 -0.00835 0.00000 0.00000 0.00000 - C 4.29061 -0.21671 -0.77206 -0.01943 0.00913 0.00942 -219.97176 -183.21872 -667.41049 0.01155 0.00000 0.00000 0.00000 - C 2.12286 1.03980 -0.71067 0.04499 -0.02893 -0.00051 -39.45127 -891.29166 -371.38106 0.00329 0.00000 0.00000 0.00000 - C 3.59675 1.00968 -0.78507 -0.04717 0.01388 -0.00814 -595.83655 397.66478 502.61244 -0.00239 0.00000 0.00000 0.00000 - C 7.08392 0.15513 10.79328 -0.00298 0.00366 -0.02425 932.94954 -209.36323 872.21021 -0.02059 0.00000 0.00000 0.00000 - C 1.40346 0.19965 10.41019 0.01777 -0.00522 0.01241 293.96898 84.41030 -563.57949 -0.00216 0.00000 0.00000 0.00000 - C 7.82654 1.36136 10.62573 -0.02835 0.02217 0.01845 461.33468 -532.49439 1170.04961 0.00402 0.00000 0.00000 0.00000 - C 0.71010 1.41423 10.52677 -0.00469 0.01202 -0.01431 301.23266 142.15616 -1046.85967 0.00779 0.00000 0.00000 0.00000 - C 1.43138 2.23161 -0.60866 0.00335 0.05874 0.00796 -237.88115 111.96721 -291.55867 0.00861 0.00000 0.00000 0.00000 - C 4.24322 2.25243 -0.81631 0.04707 0.00587 0.02867 474.21410 -235.05932 61.90362 -0.00692 0.00000 0.00000 0.00000 - C 2.13594 3.51225 -0.70151 0.01101 -0.03467 0.00049 -435.85443 -3.58946 -107.02922 -0.00089 0.00000 0.00000 0.00000 - C 3.55770 3.48389 -0.79924 -0.00599 0.00127 -0.00198 409.27757 1028.27756 -381.83622 0.00225 0.00000 0.00000 0.00000 - C 7.11794 2.62711 10.71859 -0.02336 -0.01912 -0.01106 1002.61512 184.23075 -677.36887 -0.00377 0.00000 0.00000 0.00000 - C 1.38272 2.68209 10.42055 0.03434 -0.04204 0.00566 186.36825 -190.20610 157.59819 -0.00366 0.00000 0.00000 0.00000 - C 7.80973 3.83299 10.69483 -0.00247 0.03534 -0.00620 -27.79422 69.47139 689.48514 0.00976 0.00000 0.00000 0.00000 - C 0.69833 3.89900 10.44780 -0.01185 -0.00653 0.01507 157.02906 448.73972 -565.11042 0.00566 0.00000 0.00000 0.00000 -32 -time= 902.000 (fs) Energy= -186.52702 (Hartree) Temperature= 401.476 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.65936 -0.16929 -0.55725 0.04144 -0.04118 -0.00102 -26.57501 -188.08852 -196.76245 -0.00416 0.00000 0.00000 0.00000 - C -0.03798 -0.15365 -0.35401 0.06247 0.04192 -0.02066 222.02203 -219.41555 -237.32802 0.00000 0.00000 0.00000 0.00000 - C 6.38051 1.04152 -0.48219 0.00098 0.01723 0.00563 -861.08652 311.03784 -1361.38814 0.00994 0.00000 0.00000 0.00000 - C 7.79783 1.10401 -0.40183 0.01861 -0.01532 0.01092 -86.36586 -194.80540 -321.72161 -0.00261 0.00000 0.00000 0.00000 - C 2.83876 0.15599 10.47317 -0.01254 0.00480 -0.00042 153.34724 493.20251 907.16330 0.00467 0.00000 0.00000 0.00000 - C 5.61452 0.22216 10.72798 0.07180 -0.01413 -0.00397 -511.45077 -862.44828 43.37876 0.00562 0.00000 0.00000 0.00000 - C 3.56580 1.36017 10.53307 -0.01169 0.03741 -0.02131 -753.59686 539.64790 -193.36638 0.00103 0.00000 0.00000 0.00000 - C 4.99455 1.44392 10.52354 -0.03241 0.00544 0.03132 43.74633 106.87300 -894.05792 0.01186 0.00000 0.00000 0.00000 - C 5.69085 2.27468 -0.52718 -0.02395 -0.00819 -0.02158 -811.50348 -377.26069 602.55956 0.00075 0.00000 0.00000 0.00000 - C 0.05382 2.32068 -0.36721 -0.04815 -0.00330 -0.01092 -316.76490 -302.74930 -569.69245 -0.01674 0.00000 0.00000 0.00000 - C 6.40033 3.47782 -0.42625 -0.01898 0.04919 -0.00195 -136.04379 357.39161 664.30203 -0.00770 0.00000 0.00000 0.00000 - C 7.80910 3.59233 -0.30199 0.00455 -0.08031 -0.00909 -105.69502 -333.36927 961.13084 0.01459 0.00000 0.00000 0.00000 - C 2.84375 2.59300 10.43335 -0.01532 0.02591 0.01165 1091.64245 -359.64836 -474.14827 -0.01812 0.00000 0.00000 0.00000 - C 5.66129 2.68780 10.66188 0.02950 -0.00750 -0.00068 -190.69734 602.09382 463.91001 -0.01992 0.00000 0.00000 0.00000 - C 3.52665 3.85813 10.55106 0.00185 -0.01941 -0.01247 185.26653 -345.41282 469.37347 0.00905 0.00000 0.00000 0.00000 - C 4.93635 3.92501 10.66811 0.00134 -0.03349 -0.00096 -225.21724 13.52897 350.41890 0.00874 0.00000 0.00000 0.00000 - C 1.46618 -0.19374 -0.58761 -0.06521 0.00649 0.01119 -384.09250 432.17557 873.92609 -0.00483 0.00000 0.00000 0.00000 - C 4.28760 -0.21816 -0.77834 -0.01649 0.01787 0.01148 -300.28696 -145.49025 -628.48357 0.01392 0.00000 0.00000 0.00000 - C 2.12432 1.02969 -0.71441 0.03852 -0.01011 0.00189 146.57388 -1010.91180 -373.50660 0.00404 0.00000 0.00000 0.00000 - C 3.58884 1.01423 -0.78038 -0.03818 0.00711 -0.01060 -790.83795 455.02763 468.94011 -0.00331 0.00000 0.00000 0.00000 - C 7.09313 0.15319 10.80100 -0.01550 0.00403 -0.02366 920.64633 -194.23263 771.93158 -0.02082 0.00000 0.00000 0.00000 - C 1.40714 0.20028 10.40507 0.01668 -0.00413 0.01321 367.45770 62.80404 -512.29066 -0.00018 0.00000 0.00000 0.00000 - C 7.82998 1.35695 10.63819 -0.02604 0.02759 0.01287 344.14495 -440.85849 1246.29330 0.00400 0.00000 0.00000 0.00000 - C 0.71292 1.41614 10.51571 -0.00523 0.00885 -0.01000 281.83913 191.86168 -1106.06123 0.00956 0.00000 0.00000 0.00000 - C 1.42914 2.23516 -0.61125 0.00693 0.04873 0.00705 -224.00484 354.83514 -258.66866 0.00590 0.00000 0.00000 0.00000 - C 4.24990 2.25032 -0.81451 0.03470 0.01311 0.02829 668.82584 -210.79605 180.40486 -0.00813 0.00000 0.00000 0.00000 - C 2.13203 3.51078 -0.70256 0.01472 -0.02964 0.00113 -390.29925 -146.92745 -105.03625 -0.00300 0.00000 0.00000 0.00000 - C 3.56154 3.49423 -0.80314 -0.01186 -0.01359 -0.00144 384.53769 1033.51276 -390.03880 0.00134 0.00000 0.00000 0.00000 - C 7.12701 2.62817 10.71136 -0.03328 -0.02129 -0.00618 906.03788 105.18231 -723.13966 -0.00587 0.00000 0.00000 0.00000 - C 1.38600 2.67845 10.42236 0.03426 -0.03403 0.00263 328.35985 -364.04783 180.97672 -0.00658 0.00000 0.00000 0.00000 - C 7.80935 3.83515 10.70146 0.00596 0.03338 -0.00948 -37.99051 215.56161 663.80974 0.01404 0.00000 0.00000 0.00000 - C 0.69941 3.90322 10.44278 -0.00939 -0.01344 0.01718 108.06096 421.72628 -502.82857 0.00291 0.00000 0.00000 0.00000 -32 -time= 903.000 (fs) Energy= -186.53044 (Hartree) Temperature= 425.212 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.66081 -0.17288 -0.55926 0.03568 -0.03596 -0.00233 144.73855 -358.36249 -200.96770 -0.00336 0.00000 0.00000 0.00000 - C -0.03318 -0.15411 -0.35724 0.05318 0.03745 -0.01766 480.29087 -46.10987 -322.73251 0.00064 0.00000 0.00000 0.00000 - C 6.37194 1.04534 -0.49557 0.01095 0.00997 0.01010 -857.05611 382.26610 -1338.11079 0.00956 0.00000 0.00000 0.00000 - C 7.79774 1.10143 -0.40460 0.01281 -0.01529 0.00888 -9.45365 -258.13146 -276.59280 -0.00440 0.00000 0.00000 0.00000 - C 2.83978 0.16112 10.48222 -0.01249 -0.00341 -0.00323 101.47133 513.05501 905.40965 0.00171 0.00000 0.00000 0.00000 - C 5.61237 0.21295 10.72825 0.07434 0.00122 -0.00403 -214.58936 -920.85644 26.95847 0.00213 0.00000 0.00000 0.00000 - C 3.55778 1.36712 10.53026 0.00293 0.02873 -0.02022 -801.95860 694.31492 -281.47948 0.00636 0.00000 0.00000 0.00000 - C 4.99364 1.44521 10.51590 -0.03004 0.00162 0.03483 -90.28446 129.35537 -764.57289 0.00592 0.00000 0.00000 0.00000 - C 5.68175 2.27057 -0.52204 -0.01516 0.00085 -0.02222 -910.52716 -411.11801 513.31889 0.00406 0.00000 0.00000 0.00000 - C 0.04866 2.31751 -0.37335 -0.04387 -0.00202 -0.00873 -515.84298 -316.39016 -614.83919 -0.01275 0.00000 0.00000 0.00000 - C 6.39818 3.48343 -0.41969 -0.01964 0.03967 -0.00263 -214.51919 560.75608 656.21885 -0.00982 0.00000 0.00000 0.00000 - C 7.80823 3.58567 -0.29276 0.00568 -0.07107 -0.01219 -86.91179 -665.40931 923.52576 0.01159 0.00000 0.00000 0.00000 - C 2.85404 2.59048 10.42909 -0.02782 0.03235 0.01240 1028.27799 -252.51518 -425.99762 -0.01405 0.00000 0.00000 0.00000 - C 5.66060 2.69351 10.66649 0.03324 -0.01730 -0.00358 -68.74633 571.07230 461.10647 -0.02054 0.00000 0.00000 0.00000 - C 3.52858 3.85388 10.55524 -0.00065 -0.01085 -0.01299 192.90543 -425.67663 417.80787 0.00588 0.00000 0.00000 0.00000 - C 4.93416 3.92376 10.67158 0.00226 -0.03459 -0.00093 -219.67847 -124.94729 346.43203 0.01551 0.00000 0.00000 0.00000 - C 1.45964 -0.18915 -0.57841 -0.05887 -0.00509 0.00714 -653.70137 458.99236 920.17137 -0.00146 0.00000 0.00000 0.00000 - C 4.28392 -0.21888 -0.78415 -0.01220 0.02591 0.01353 -368.48437 -71.59814 -581.00878 0.01543 0.00000 0.00000 0.00000 - C 2.12738 1.01917 -0.71807 0.02898 0.00945 0.00444 305.83392 -1052.70639 -365.67980 0.00489 0.00000 0.00000 0.00000 - C 3.57935 1.01908 -0.77613 -0.02640 0.00067 -0.01280 -948.72213 484.44268 425.09312 -0.00394 0.00000 0.00000 0.00000 - C 7.10169 0.15142 10.80774 -0.02634 0.00489 -0.02279 856.55628 -177.56844 674.12217 -0.01968 0.00000 0.00000 0.00000 - C 1.41150 0.20073 10.40049 0.01417 -0.00312 0.01394 436.42351 45.74989 -457.66175 0.00216 0.00000 0.00000 0.00000 - C 7.83235 1.35368 10.65119 -0.02248 0.03232 0.00687 236.48685 -326.78817 1299.48977 0.00348 0.00000 0.00000 0.00000 - C 0.71552 1.41843 10.50423 -0.00595 0.00474 -0.00544 260.18633 228.45182 -1147.41581 0.01087 0.00000 0.00000 0.00000 - C 1.42719 2.24072 -0.61354 0.00973 0.03636 0.00607 -195.35066 556.29644 -229.53902 0.00274 0.00000 0.00000 0.00000 - C 4.25803 2.24875 -0.81153 0.01966 0.01891 0.02707 812.30082 -156.58384 297.35317 -0.00910 0.00000 0.00000 0.00000 - C 2.12874 3.50809 -0.70356 0.01642 -0.02228 0.00208 -329.43385 -269.46639 -100.36471 -0.00489 0.00000 0.00000 0.00000 - C 3.56490 3.50400 -0.80710 -0.01687 -0.02751 -0.00066 335.48915 977.32351 -395.99319 0.00081 0.00000 0.00000 0.00000 - C 7.13469 2.62834 10.70388 -0.04082 -0.02105 -0.00120 768.43419 17.16148 -748.69758 -0.00782 0.00000 0.00000 0.00000 - C 1.39070 2.67340 10.42428 0.03209 -0.02425 -0.00032 470.00514 -504.73943 191.84249 -0.00929 0.00000 0.00000 0.00000 - C 7.80921 3.83868 10.70771 0.01347 0.02868 -0.01268 -13.34708 353.57288 624.62026 0.01761 0.00000 0.00000 0.00000 - C 0.70010 3.90688 10.43846 -0.00597 -0.01996 0.01913 69.20720 366.15679 -431.81672 -0.00024 0.00000 0.00000 0.00000 -32 -time= 904.000 (fs) Energy= -186.53259 (Hartree) Temperature= 444.451 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.66373 -0.17795 -0.56136 0.02780 -0.02772 -0.00382 292.23817 -507.04128 -210.56952 -0.00222 0.00000 0.00000 0.00000 - C -0.02618 -0.15303 -0.36120 0.04038 0.02878 -0.01401 700.15635 108.71294 -395.75031 0.00100 0.00000 0.00000 0.00000 - C 6.36383 1.04958 -0.50853 0.02052 0.00166 0.01429 -811.77425 423.47822 -1296.34471 0.00830 0.00000 0.00000 0.00000 - C 7.79817 1.09821 -0.40700 0.00664 -0.01455 0.00661 43.52275 -321.36864 -239.85117 -0.00554 0.00000 0.00000 0.00000 - C 2.84028 0.16611 10.49115 -0.01126 -0.01055 -0.00596 49.82492 498.95406 892.08864 -0.00152 0.00000 0.00000 0.00000 - C 5.61330 0.20379 10.72835 0.07264 0.01528 -0.00433 92.77405 -915.82656 10.31301 -0.00164 0.00000 0.00000 0.00000 - C 3.54989 1.37525 10.52661 0.01685 0.01785 -0.01860 -789.83497 813.10505 -365.07153 0.01147 0.00000 0.00000 0.00000 - C 4.99150 1.44657 10.50969 -0.02571 -0.00257 0.03795 -214.48867 136.04629 -620.55996 -0.00023 0.00000 0.00000 0.00000 - C 5.67202 2.26649 -0.51783 -0.00474 0.00994 -0.02196 -973.22476 -407.61439 421.48516 0.00749 0.00000 0.00000 0.00000 - C 0.04169 2.31427 -0.37986 -0.03724 -0.00095 -0.00657 -697.21064 -324.75329 -650.89855 -0.00822 0.00000 0.00000 0.00000 - C 6.39522 3.49068 -0.41324 -0.01851 0.02769 -0.00324 -295.73729 724.75193 645.36055 -0.01118 0.00000 0.00000 0.00000 - C 7.80760 3.57608 -0.28403 0.00706 -0.05709 -0.01546 -63.41515 -959.25948 873.12848 0.00743 0.00000 0.00000 0.00000 - C 2.86317 2.58929 10.42534 -0.03918 0.03817 0.01273 913.26301 -118.74780 -374.71191 -0.00912 0.00000 0.00000 0.00000 - C 5.66129 2.69851 10.67096 0.03468 -0.02694 -0.00644 68.67868 499.52621 446.32116 -0.02011 0.00000 0.00000 0.00000 - C 3.53048 3.84917 10.55888 -0.00289 -0.00144 -0.01310 190.22361 -470.53522 364.13619 0.00281 0.00000 0.00000 0.00000 - C 4.93205 3.92108 10.67500 0.00440 -0.03374 -0.00092 -210.32484 -267.98186 342.60570 0.02131 0.00000 0.00000 0.00000 - C 1.45067 -0.18477 -0.56892 -0.04855 -0.01556 0.00249 -897.08714 437.92956 949.73024 0.00156 0.00000 0.00000 0.00000 - C 4.27973 -0.21853 -0.78940 -0.00712 0.03216 0.01545 -418.92241 35.52555 -525.06736 0.01589 0.00000 0.00000 0.00000 - C 2.13164 1.00903 -0.72154 0.01682 0.02755 0.00702 425.63270 -1013.65006 -347.29950 0.00571 0.00000 0.00000 0.00000 - C 3.56877 1.02395 -0.77241 -0.01233 -0.00492 -0.01463 -1057.87030 487.20656 372.19817 -0.00423 0.00000 0.00000 0.00000 - C 7.10917 0.14984 10.81354 -0.03511 0.00638 -0.02177 747.63563 -157.34323 579.90130 -0.01736 0.00000 0.00000 0.00000 - C 1.41645 0.20106 10.39649 0.01033 -0.00240 0.01453 495.01847 32.85357 -399.99823 0.00475 0.00000 0.00000 0.00000 - C 7.83378 1.35175 10.66447 -0.01812 0.03597 0.00067 143.54910 -193.15245 1327.91572 0.00255 0.00000 0.00000 0.00000 - C 0.71788 1.42091 10.49253 -0.00674 0.00005 -0.00074 235.57535 248.02796 -1169.88245 0.01163 0.00000 0.00000 0.00000 - C 1.42564 2.24779 -0.61559 0.01115 0.02276 0.00516 -155.13336 706.62421 -204.40648 -0.00052 0.00000 0.00000 0.00000 - C 4.26696 2.24797 -0.80744 0.00239 0.02298 0.02498 893.56962 -78.38574 409.29010 -0.00961 0.00000 0.00000 0.00000 - C 2.12612 3.50447 -0.70448 0.01642 -0.01339 0.00330 -261.55775 -361.57203 -91.73108 -0.00637 0.00000 0.00000 0.00000 - C 3.56755 3.51264 -0.81109 -0.02065 -0.03933 0.00038 265.73251 863.59260 -398.71161 0.00052 0.00000 0.00000 0.00000 - C 7.14069 2.62764 10.69634 -0.04565 -0.01839 0.00373 599.64144 -69.85820 -753.65767 -0.00954 0.00000 0.00000 0.00000 - C 1.39673 2.66735 10.42618 0.02807 -0.01365 -0.00311 602.69615 -605.01724 190.53222 -0.01166 0.00000 0.00000 0.00000 - C 7.80964 3.84341 10.71343 0.01947 0.02143 -0.01572 42.33782 472.15964 572.22080 0.02024 0.00000 0.00000 0.00000 - C 0.70055 3.90971 10.43493 -0.00184 -0.02547 0.02085 44.51118 283.61313 -352.71543 -0.00357 0.00000 0.00000 0.00000 -32 -time= 905.000 (fs) Energy= -186.53255 (Hartree) Temperature= 451.939 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.66781 -0.18416 -0.56363 0.01826 -0.01665 -0.00543 407.20173 -621.63629 -226.31953 -0.00064 0.00000 0.00000 0.00000 - C -0.01751 -0.15075 -0.36573 0.02481 0.01738 -0.00978 867.12265 227.70670 -453.64288 0.00127 0.00000 0.00000 0.00000 - C 6.35656 1.05388 -0.52091 0.02915 -0.00700 0.01818 -726.92448 430.35444 -1237.21167 0.00615 0.00000 0.00000 0.00000 - C 7.79888 1.09440 -0.40912 0.00044 -0.01313 0.00417 70.96455 -381.50983 -212.49066 -0.00622 0.00000 0.00000 0.00000 - C 2.84031 0.17066 10.49982 -0.00890 -0.01600 -0.00867 3.27474 455.32927 867.49029 -0.00476 0.00000 0.00000 0.00000 - C 5.61723 0.19527 10.72828 0.06702 0.02675 -0.00476 393.10370 -852.64698 -7.55941 -0.00553 0.00000 0.00000 0.00000 - C 3.54268 1.38412 10.52219 0.02915 0.00560 -0.01655 -720.14390 886.91862 -441.96017 0.01590 0.00000 0.00000 0.00000 - C 4.98829 1.44782 10.50506 -0.01978 -0.00665 0.04052 -320.78950 125.42884 -463.63882 -0.00605 0.00000 0.00000 0.00000 - C 5.66209 2.26282 -0.51452 0.00704 0.01824 -0.02084 -992.80181 -366.52930 330.70873 0.01078 0.00000 0.00000 0.00000 - C 0.03318 2.31098 -0.38664 -0.02859 -0.00029 -0.00457 -851.16211 -328.69791 -678.04704 -0.00348 0.00000 0.00000 0.00000 - C 6.39150 3.49907 -0.40692 -0.01541 0.01378 -0.00365 -372.28341 839.24068 631.99224 -0.01179 0.00000 0.00000 0.00000 - C 7.80726 3.56413 -0.27593 0.00791 -0.03997 -0.01881 -34.24122 -1195.28230 809.23223 0.00250 0.00000 0.00000 0.00000 - C 2.87068 2.58968 10.42212 -0.04873 0.04269 0.01272 751.27962 39.06329 -322.03001 -0.00365 0.00000 0.00000 0.00000 - C 5.66341 2.70239 10.67515 0.03385 -0.03574 -0.00916 212.08758 388.14913 419.72987 -0.01867 0.00000 0.00000 0.00000 - C 3.53226 3.84441 10.56198 -0.00461 0.00820 -0.01285 178.26056 -476.49016 309.99667 0.00014 0.00000 0.00000 0.00000 - C 4.93013 3.91701 10.67839 0.00789 -0.03079 -0.00091 -192.13512 -407.48745 338.84144 0.02572 0.00000 0.00000 0.00000 - C 1.43969 -0.18104 -0.55932 -0.03421 -0.02369 -0.00276 -1097.82158 373.58448 960.04973 0.00411 0.00000 0.00000 0.00000 - C 4.27525 -0.21684 -0.79402 -0.00198 0.03575 0.01709 -448.37149 168.50477 -461.14736 0.01523 0.00000 0.00000 0.00000 - C 2.13659 1.00003 -0.72472 0.00260 0.04251 0.00958 495.16439 -899.74457 -318.23681 0.00626 0.00000 0.00000 0.00000 - C 3.55768 1.02862 -0.76929 0.00321 -0.00931 -0.01609 -1108.84126 466.84851 311.73830 -0.00409 0.00000 0.00000 0.00000 - C 7.11520 0.14853 10.81844 -0.04142 0.00855 -0.02071 602.49112 -130.98012 489.92642 -0.01413 0.00000 0.00000 0.00000 - C 1.42183 0.20129 10.39310 0.00536 -0.00214 0.01499 537.71579 22.91596 -339.89164 0.00745 0.00000 0.00000 0.00000 - C 7.83447 1.35131 10.67778 -0.01344 0.03824 -0.00558 68.63788 -44.41631 1330.72028 0.00128 0.00000 0.00000 0.00000 - C 0.71995 1.42339 10.48080 -0.00749 -0.00480 0.00400 207.71016 248.22625 -1172.91629 0.01179 0.00000 0.00000 0.00000 - C 1.42454 2.25579 -0.61742 0.01095 0.00890 0.00434 -109.03438 800.71387 -183.05755 -0.00356 0.00000 0.00000 0.00000 - C 4.27600 2.24814 -0.80231 -0.01634 0.02524 0.02208 903.45194 16.62347 512.61179 -0.00946 0.00000 0.00000 0.00000 - C 2.12419 3.50030 -0.70526 0.01505 -0.00388 0.00464 -193.66828 -416.93714 -78.04793 -0.00732 0.00000 0.00000 0.00000 - C 3.56936 3.51965 -0.81506 -0.02289 -0.04798 0.00170 180.35118 700.98778 -397.09567 0.00027 0.00000 0.00000 0.00000 - C 7.14479 2.62618 10.68896 -0.04765 -0.01365 0.00854 410.89386 -145.89086 -738.21600 -0.01094 0.00000 0.00000 0.00000 - C 1.40392 2.66074 10.42796 0.02247 -0.00299 -0.00564 718.76108 -661.44784 177.68932 -0.01350 0.00000 0.00000 0.00000 - C 7.81087 3.84901 10.71850 0.02358 0.01216 -0.01852 122.83188 560.77392 507.23921 0.02180 0.00000 0.00000 0.00000 - C 0.70091 3.91150 10.43227 0.00273 -0.02944 0.02231 36.91411 178.32709 -266.45710 -0.00684 0.00000 0.00000 0.00000 -32 -time= 906.000 (fs) Energy= -186.53001 (Hartree) Temperature= 443.466 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.67263 -0.19107 -0.56611 0.00759 -0.00331 -0.00712 482.67936 -690.45360 -248.69506 0.00140 0.00000 0.00000 0.00000 - C -0.00781 -0.14775 -0.37067 0.00716 0.00480 -0.00517 969.71637 299.59650 -494.03878 0.00167 0.00000 0.00000 0.00000 - C 6.35049 1.05790 -0.53252 0.03633 -0.01518 0.02167 -606.42451 401.43215 -1161.97459 0.00324 0.00000 0.00000 0.00000 - C 7.79961 1.09004 -0.41107 -0.00544 -0.01118 0.00174 72.77752 -435.79998 -195.20998 -0.00664 0.00000 0.00000 0.00000 - C 2.83997 0.17455 10.50814 -0.00555 -0.01943 -0.01126 -33.52379 389.18466 831.70115 -0.00775 0.00000 0.00000 0.00000 - C 5.62393 0.18785 10.72800 0.05789 0.03473 -0.00518 670.18778 -742.03233 -27.16589 -0.00932 0.00000 0.00000 0.00000 - C 3.53669 1.39322 10.51709 0.03896 -0.00685 -0.01418 -599.61505 910.07716 -510.32181 0.01919 0.00000 0.00000 0.00000 - C 4.98427 1.44880 10.50210 -0.01265 -0.01029 0.04238 -402.59175 97.93963 -296.06272 -0.01109 0.00000 0.00000 0.00000 - C 5.65245 2.25991 -0.51208 0.01959 0.02514 -0.01907 -963.71774 -291.09008 244.58309 0.01359 0.00000 0.00000 0.00000 - C 0.02349 2.30768 -0.39361 -0.01849 -0.00018 -0.00268 -969.39038 -329.88183 -696.87087 0.00122 0.00000 0.00000 0.00000 - C 6.38714 3.50803 -0.40075 -0.01037 -0.00142 -0.00388 -435.98922 896.21531 616.93837 -0.01175 0.00000 0.00000 0.00000 - C 7.80724 3.55052 -0.26862 0.00759 -0.02134 -0.02203 -1.52951 -1360.52975 731.49792 -0.00277 0.00000 0.00000 0.00000 - C 2.87618 2.59184 10.41943 -0.05570 0.04512 0.01245 549.79258 215.59388 -269.36603 0.00203 0.00000 0.00000 0.00000 - C 5.66693 2.70479 10.67897 0.03081 -0.04306 -0.01166 352.01849 240.40949 381.90367 -0.01632 0.00000 0.00000 0.00000 - C 3.53385 3.83998 10.56455 -0.00563 0.01753 -0.01223 159.17799 -442.58485 256.93692 -0.00192 0.00000 0.00000 0.00000 - C 4.92854 3.91166 10.68174 0.01263 -0.02580 -0.00095 -159.49889 -534.78414 335.11701 0.02847 0.00000 0.00000 0.00000 - C 1.42730 -0.17828 -0.54983 -0.01608 -0.02869 -0.00851 -1239.27199 275.65106 948.69897 0.00619 0.00000 0.00000 0.00000 - C 4.27068 -0.21368 -0.79792 0.00263 0.03595 0.01837 -456.54932 316.32926 -390.45218 0.01347 0.00000 0.00000 0.00000 - C 2.14165 0.99279 -0.72751 -0.01286 0.05345 0.01209 505.91753 -723.97512 -278.56874 0.00631 0.00000 0.00000 0.00000 - C 3.54673 1.03290 -0.76684 0.01920 -0.01224 -0.01706 -1095.57836 428.36436 245.25371 -0.00346 0.00000 0.00000 0.00000 - C 7.11951 0.14758 10.82249 -0.04485 0.01123 -0.01966 431.23375 -95.62480 404.35372 -0.01027 0.00000 0.00000 0.00000 - C 1.42743 0.20143 10.39032 -0.00047 -0.00239 0.01534 559.87855 14.06428 -277.87229 0.01013 0.00000 0.00000 0.00000 - C 7.83460 1.35244 10.69085 -0.00887 0.03879 -0.01158 13.08449 113.69130 1307.72077 -0.00026 0.00000 0.00000 0.00000 - C 0.72172 1.42567 10.46924 -0.00806 -0.00936 0.00864 176.72960 228.40102 -1156.31997 0.01126 0.00000 0.00000 0.00000 - C 1.42391 2.26417 -0.61907 0.00923 -0.00448 0.00365 -63.74664 837.52743 -165.04387 -0.00618 0.00000 0.00000 0.00000 - C 4.28436 2.24935 -0.79627 -0.03546 0.02589 0.01847 835.88780 121.00867 603.95034 -0.00853 0.00000 0.00000 0.00000 - C 2.12287 3.49597 -0.70585 0.01275 0.00549 0.00605 -131.43005 -432.97802 -58.80805 -0.00764 0.00000 0.00000 0.00000 - C 3.57021 3.52467 -0.81896 -0.02338 -0.05270 0.00325 85.71322 502.63079 -390.02775 -0.00014 0.00000 0.00000 0.00000 - C 7.14693 2.62416 10.68193 -0.04692 -0.00732 0.01310 213.89477 -202.30245 -702.83869 -0.01186 0.00000 0.00000 0.00000 - C 1.41203 2.65400 10.42950 0.01547 0.00702 -0.00784 811.65052 -673.78116 154.40527 -0.01461 0.00000 0.00000 0.00000 - C 7.81307 3.85512 10.72281 0.02555 0.00180 -0.02100 220.30875 611.07395 430.72774 0.02217 0.00000 0.00000 0.00000 - C 0.70140 3.91206 10.43052 0.00742 -0.03166 0.02343 48.20813 56.62721 -174.15136 -0.00983 0.00000 0.00000 0.00000 -32 -time= 907.000 (fs) Energy= -186.52526 (Hartree) Temperature= 418.962 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.67777 -0.19811 -0.56889 -0.00361 0.01141 -0.00876 514.04158 -704.15672 -278.05990 0.00385 0.00000 0.00000 0.00000 - C 0.00218 -0.14456 -0.37583 -0.01184 -0.00761 -0.00039 999.31307 319.44026 -515.36286 0.00232 0.00000 0.00000 0.00000 - C 6.34593 1.06128 -0.54325 0.04165 -0.02208 0.02467 -456.22856 338.66390 -1072.31464 -0.00020 0.00000 0.00000 0.00000 - C 7.80011 1.08522 -0.41295 -0.01057 -0.00886 -0.00065 50.29043 -482.02144 -187.96993 -0.00692 0.00000 0.00000 0.00000 - C 2.83941 0.17764 10.51599 -0.00142 -0.02074 -0.01379 -56.46115 308.83603 785.19348 -0.01020 0.00000 0.00000 0.00000 - C 5.63303 0.18186 10.72752 0.04580 0.03897 -0.00552 909.54829 -598.45761 -48.53718 -0.01272 0.00000 0.00000 0.00000 - C 3.53230 1.40204 10.51140 0.04561 -0.01813 -0.01159 -438.54719 881.73089 -568.89873 0.02099 0.00000 0.00000 0.00000 - C 4.97972 1.44936 10.50089 -0.00470 -0.01336 0.04344 -454.90078 55.38005 -120.78248 -0.01501 0.00000 0.00000 0.00000 - C 5.64362 2.25804 -0.51042 0.03214 0.03009 -0.01687 -882.71717 -187.16076 165.78575 0.01560 0.00000 0.00000 0.00000 - C 0.01303 2.30437 -0.40069 -0.00750 -0.00071 -0.00095 -1045.82644 -330.61556 -707.90104 0.00568 0.00000 0.00000 0.00000 - C 6.38235 3.51694 -0.39474 -0.00383 -0.01721 -0.00392 -478.88197 890.33389 600.94206 -0.01117 0.00000 0.00000 0.00000 - C 7.80754 3.53603 -0.26221 0.00576 -0.00260 -0.02492 29.83801 -1448.77221 640.47727 -0.00795 0.00000 0.00000 0.00000 - C 2.87938 2.59586 10.41725 -0.05934 0.04459 0.01201 319.50796 402.15070 -217.83041 0.00750 0.00000 0.00000 0.00000 - C 5.67172 2.70542 10.68231 0.02567 -0.04837 -0.01382 479.38040 62.36079 333.74261 -0.01320 0.00000 0.00000 0.00000 - C 3.53521 3.83628 10.56662 -0.00584 0.02603 -0.01127 135.88426 -370.12616 206.44492 -0.00325 0.00000 0.00000 0.00000 - C 4.92746 3.90524 10.68505 0.01830 -0.01929 -0.00109 -107.26769 -641.45347 331.23115 0.02935 0.00000 0.00000 0.00000 - C 1.41424 -0.17671 -0.54069 0.00507 -0.03048 -0.01448 -1305.76395 157.03683 913.59083 0.00791 0.00000 0.00000 0.00000 - C 4.26622 -0.20903 -0.80107 0.00632 0.03258 0.01920 -445.66424 464.94832 -314.45267 0.01076 0.00000 0.00000 0.00000 - C 2.14618 0.98776 -0.72979 -0.02847 0.06009 0.01446 452.75409 -502.98863 -228.52299 0.00569 0.00000 0.00000 0.00000 - C 3.53657 1.03668 -0.76509 0.03428 -0.01379 -0.01754 -1016.18058 377.76267 174.76903 -0.00235 0.00000 0.00000 0.00000 - C 7.12197 0.14708 10.82572 -0.04504 0.01410 -0.01872 245.79995 -49.18430 323.10868 -0.00613 0.00000 0.00000 0.00000 - C 1.43301 0.20148 10.38817 -0.00676 -0.00311 0.01553 557.93805 4.17143 -214.40336 0.01262 0.00000 0.00000 0.00000 - C 7.83436 1.35518 10.70345 -0.00478 0.03751 -0.01727 -23.60614 274.07431 1259.91114 -0.00200 0.00000 0.00000 0.00000 - C 0.72316 1.42757 10.45804 -0.00829 -0.01324 0.01313 143.40963 189.67627 -1120.55478 0.00999 0.00000 0.00000 0.00000 - C 1.42365 2.27236 -0.62057 0.00626 -0.01680 0.00309 -25.59948 818.99983 -149.89358 -0.00827 0.00000 0.00000 0.00000 - C 4.29125 2.25163 -0.78947 -0.05332 0.02516 0.01445 689.25901 228.05205 680.35629 -0.00680 0.00000 0.00000 0.00000 - C 2.12208 3.49187 -0.70619 0.00987 0.01397 0.00736 -78.72842 -410.29362 -33.74907 -0.00734 0.00000 0.00000 0.00000 - C 3.57011 3.52752 -0.82272 -0.02222 -0.05312 0.00501 -10.96886 284.71744 -376.51247 -0.00080 0.00000 0.00000 0.00000 - C 7.14713 2.62183 10.67544 -0.04360 -0.00018 0.01727 19.91768 -232.58992 -648.60668 -0.01214 0.00000 0.00000 0.00000 - C 1.42079 2.64755 10.43072 0.00733 0.01577 -0.00965 875.61666 -644.75069 122.06080 -0.01481 0.00000 0.00000 0.00000 - C 7.81633 3.86131 10.72625 0.02530 -0.00851 -0.02300 325.94956 618.51120 343.97492 0.02135 0.00000 0.00000 0.00000 - C 0.70219 3.91132 10.42975 0.01190 -0.03208 0.02417 78.89398 -74.27578 -77.23617 -0.01234 0.00000 0.00000 0.00000 -32 -time= 908.000 (fs) Energy= -186.51926 (Hartree) Temperature= 382.664 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.68276 -0.20468 -0.57204 -0.01458 0.02630 -0.01026 499.10942 -656.97303 -314.23212 0.00651 0.00000 0.00000 0.00000 - C 0.01169 -0.14168 -0.38100 -0.03117 -0.01882 0.00422 950.34617 287.98082 -516.94076 0.00329 0.00000 0.00000 0.00000 - C 6.34309 1.06376 -0.55295 0.04470 -0.02704 0.02708 -284.06673 247.36816 -970.26856 -0.00379 0.00000 0.00000 0.00000 - C 7.80018 1.08003 -0.41486 -0.01468 -0.00644 -0.00285 6.56590 -518.65334 -190.59925 -0.00710 0.00000 0.00000 0.00000 - C 2.83878 0.17987 10.52327 0.00313 -0.02006 -0.01620 -62.37302 223.08564 728.22168 -0.01191 0.00000 0.00000 0.00000 - C 5.64402 0.17749 10.72681 0.03135 0.03966 -0.00570 1098.87431 -437.34830 -71.30096 -0.01543 0.00000 0.00000 0.00000 - C 3.52980 1.41010 10.50523 0.04856 -0.02695 -0.00886 -249.97364 806.78533 -616.74923 0.02113 0.00000 0.00000 0.00000 - C 4.97497 1.44936 10.50148 0.00367 -0.01575 0.04361 -474.35911 0.15563 58.86772 -0.01758 0.00000 0.00000 0.00000 - C 5.63612 2.25741 -0.50946 0.04339 0.03280 -0.01463 -749.87248 -62.75134 96.10411 0.01648 0.00000 0.00000 0.00000 - C 0.00226 2.30104 -0.40781 0.00373 -0.00195 0.00061 -1076.84857 -333.55425 -711.76567 0.00970 0.00000 0.00000 0.00000 - C 6.37740 3.52513 -0.38889 0.00356 -0.03256 -0.00388 -494.72307 819.16140 584.77545 -0.01020 0.00000 0.00000 0.00000 - C 7.80808 3.52144 -0.25684 0.00249 0.01518 -0.02730 53.63660 -1459.53694 537.50048 -0.01263 0.00000 0.00000 0.00000 - C 2.88012 2.60172 10.41557 -0.05896 0.04062 0.01148 74.15570 586.49239 -168.12331 0.01242 0.00000 0.00000 0.00000 - C 5.67758 2.70404 10.68508 0.01856 -0.05122 -0.01545 585.49972 -137.63748 276.67536 -0.00948 0.00000 0.00000 0.00000 - C 3.53633 3.83366 10.56822 -0.00517 0.03327 -0.01009 111.72467 -262.50565 159.88296 -0.00383 0.00000 0.00000 0.00000 - C 4.92715 3.89803 10.68832 0.02433 -0.01181 -0.00141 -31.64711 -721.20169 326.78289 0.02832 0.00000 0.00000 0.00000 - C 1.40139 -0.17640 -0.53215 0.02783 -0.02940 -0.02038 -1284.83310 31.02695 853.75846 0.00934 0.00000 0.00000 0.00000 - C 4.26203 -0.20303 -0.80342 0.00892 0.02591 0.01952 -419.54775 599.66811 -235.02821 0.00739 0.00000 0.00000 0.00000 - C 2.14953 0.98522 -0.73148 -0.04267 0.06282 0.01658 335.00978 -254.52553 -168.66402 0.00435 0.00000 0.00000 0.00000 - C 3.52782 1.03988 -0.76407 0.04696 -0.01405 -0.01751 -874.46848 320.73220 102.31450 -0.00085 0.00000 0.00000 0.00000 - C 7.12256 0.14717 10.82817 -0.04171 0.01680 -0.01790 59.57577 9.11058 245.77442 -0.00201 0.00000 0.00000 0.00000 - C 1.43831 0.20139 10.38667 -0.01303 -0.00418 0.01560 529.97884 -8.69660 -150.13590 0.01478 0.00000 0.00000 0.00000 - C 7.83393 1.35948 10.71534 -0.00135 0.03442 -0.02255 -43.37685 429.16111 1188.56075 -0.00388 0.00000 0.00000 0.00000 - C 0.72425 1.42892 10.44737 -0.00814 -0.01611 0.01742 109.12200 134.93037 -1066.21893 0.00794 0.00000 0.00000 0.00000 - C 1.42365 2.27985 -0.62194 0.00247 -0.02760 0.00264 0.27709 749.56239 -137.07280 -0.00978 0.00000 0.00000 0.00000 - C 4.29594 2.25495 -0.78207 -0.06805 0.02323 0.01036 468.79303 332.06082 740.15118 -0.00445 0.00000 0.00000 0.00000 - C 2.12170 3.48835 -0.70622 0.00673 0.02100 0.00850 -37.93312 -352.53513 -3.24746 -0.00650 0.00000 0.00000 0.00000 - C 3.56908 3.52817 -0.82628 -0.01973 -0.04934 0.00693 -102.84144 65.09972 -355.74438 -0.00175 0.00000 0.00000 0.00000 - C 7.14553 2.61950 10.66967 -0.03794 0.00708 0.02093 -160.36247 -233.34707 -577.14812 -0.01166 0.00000 0.00000 0.00000 - C 1.42985 2.64176 10.43154 -0.00189 0.02279 -0.01106 905.91665 -579.54265 82.19934 -0.01397 0.00000 0.00000 0.00000 - C 7.82063 3.86714 10.72874 0.02284 -0.01774 -0.02446 430.54770 583.34289 248.91761 0.01938 0.00000 0.00000 0.00000 - C 0.70347 3.90925 10.42998 0.01586 -0.03081 0.02451 128.09360 -206.91552 22.75278 -0.01423 0.00000 0.00000 0.00000 -32 -time= 909.000 (fs) Energy= -186.51339 (Hartree) Temperature= 342.393 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.68715 -0.21016 -0.57560 -0.02443 0.03982 -0.01139 438.83484 -548.23794 -356.60353 0.00907 0.00000 0.00000 0.00000 - C 0.01990 -0.13958 -0.38599 -0.04940 -0.02831 0.00838 821.47278 210.16593 -499.43506 0.00446 0.00000 0.00000 0.00000 - C 6.34210 1.06511 -0.56153 0.04529 -0.02959 0.02892 -99.23512 135.57245 -858.23124 -0.00704 0.00000 0.00000 0.00000 - C 7.79964 1.07458 -0.41688 -0.01744 -0.00410 -0.00480 -54.12445 -545.28322 -202.30765 -0.00709 0.00000 0.00000 0.00000 - C 2.83829 0.18127 10.52988 0.00774 -0.01762 -0.01848 -49.42286 140.12047 661.31753 -0.01277 0.00000 0.00000 0.00000 - C 5.65630 0.17476 10.72586 0.01533 0.03738 -0.00569 1228.47800 -273.38617 -94.80728 -0.01717 0.00000 0.00000 0.00000 - C 3.52931 1.41706 10.49870 0.04772 -0.03252 -0.00607 -49.19780 695.36996 -653.30440 0.01961 0.00000 0.00000 0.00000 - C 4.97038 1.44871 10.50387 0.01205 -0.01750 0.04288 -459.17950 -64.97191 239.23916 -0.01878 0.00000 0.00000 0.00000 - C 5.63042 2.25814 -0.50910 0.05198 0.03320 -0.01268 -570.47006 72.83943 35.69631 0.01602 0.00000 0.00000 0.00000 - C -0.00835 2.29762 -0.41490 0.01460 -0.00371 0.00195 -1061.41581 -341.62179 -709.17768 0.01310 0.00000 0.00000 0.00000 - C 6.37260 3.53197 -0.38320 0.01083 -0.04617 -0.00391 -480.01745 684.53047 568.80540 -0.00898 0.00000 0.00000 0.00000 - C 7.80872 3.50747 -0.25259 -0.00177 0.03118 -0.02906 63.91978 -1396.77319 424.69834 -0.01646 0.00000 0.00000 0.00000 - C 2.87842 2.60927 10.41436 -0.05430 0.03323 0.01092 -169.62717 754.41351 -120.58705 0.01654 0.00000 0.00000 0.00000 - C 5.68420 2.70055 10.68721 0.00981 -0.05141 -0.01655 662.21520 -349.40917 212.85718 -0.00535 0.00000 0.00000 0.00000 - C 3.53723 3.83241 10.56940 -0.00359 0.03881 -0.00867 90.36105 -124.94019 118.22655 -0.00376 0.00000 0.00000 0.00000 - C 4.92784 3.89033 10.69153 0.03008 -0.00416 -0.00194 68.92743 -770.02914 320.99449 0.02549 0.00000 0.00000 0.00000 - C 1.38970 -0.17731 -0.52446 0.05006 -0.02616 -0.02575 -1169.76731 -90.54755 769.56536 0.01051 0.00000 0.00000 0.00000 - C 4.25820 -0.19596 -0.80496 0.01062 0.01665 0.01939 -382.66191 706.80486 -154.24702 0.00373 0.00000 0.00000 0.00000 - C 2.15111 0.98527 -0.73248 -0.05377 0.06227 0.01831 158.58802 5.19152 -100.04384 0.00238 0.00000 0.00000 0.00000 - C 3.52102 1.04251 -0.76377 0.05571 -0.01315 -0.01694 -680.33205 262.63279 29.95978 0.00087 0.00000 0.00000 0.00000 - C 7.12143 0.14796 10.82989 -0.03476 0.01888 -0.01721 -112.87644 78.54541 171.84792 0.00181 0.00000 0.00000 0.00000 - C 1.44307 0.20113 10.38582 -0.01881 -0.00550 0.01561 476.09633 -25.99173 -85.57052 0.01646 0.00000 0.00000 0.00000 - C 7.83344 1.36519 10.72629 0.00132 0.02968 -0.02733 -48.95400 571.48009 1095.39167 -0.00581 0.00000 0.00000 0.00000 - C 0.72500 1.42960 10.43743 -0.00764 -0.01781 0.02139 75.45292 68.30025 -994.14367 0.00515 0.00000 0.00000 0.00000 - C 1.42376 2.28621 -0.62320 -0.00171 -0.03640 0.00232 10.47459 635.45076 -126.11252 -0.01072 0.00000 0.00000 0.00000 - C 4.29781 2.25923 -0.77424 -0.07778 0.02022 0.00656 187.43082 428.09859 783.05392 -0.00172 0.00000 0.00000 0.00000 - C 2.12160 3.48569 -0.70590 0.00360 0.02620 0.00937 -10.10844 -265.72506 31.96493 -0.00527 0.00000 0.00000 0.00000 - C 3.56723 3.52678 -0.82955 -0.01645 -0.04192 0.00900 -184.40237 -138.90484 -327.01534 -0.00286 0.00000 0.00000 0.00000 - C 7.14236 2.61746 10.66477 -0.03018 0.01383 0.02398 -317.23342 -204.08978 -490.54435 -0.01032 0.00000 0.00000 0.00000 - C 1.43883 2.63690 10.43191 -0.01188 0.02781 -0.01205 898.10732 -485.30429 36.53182 -0.01205 0.00000 0.00000 0.00000 - C 7.82588 3.87224 10.73022 0.01823 -0.02501 -0.02527 524.99118 509.99762 147.84125 0.01638 0.00000 0.00000 0.00000 - C 0.70540 3.90591 10.43122 0.01900 -0.02807 0.02443 193.67591 -334.29813 124.13955 -0.01542 0.00000 0.00000 0.00000 -32 -time= 910.000 (fs) Energy= -186.50913 (Hartree) Temperature= 307.914 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.69053 -0.21400 -0.57964 -0.03231 0.05037 -0.01191 337.83102 -383.62414 -403.66123 0.01115 0.00000 0.00000 0.00000 - C 0.02607 -0.13865 -0.39064 -0.06469 -0.03586 0.01184 617.21110 93.10601 -464.73465 0.00559 0.00000 0.00000 0.00000 - C 6.34298 1.06525 -0.56892 0.04323 -0.02962 0.03012 88.01023 13.20520 -738.62430 -0.00947 0.00000 0.00000 0.00000 - C 7.79838 1.06896 -0.41910 -0.01861 -0.00197 -0.00640 -126.24895 -562.24740 -222.10114 -0.00671 0.00000 0.00000 0.00000 - C 2.83812 0.18195 10.53573 0.01192 -0.01380 -0.02061 -17.41292 67.25567 584.95363 -0.01276 0.00000 0.00000 0.00000 - C 5.66922 0.17357 10.72467 -0.00143 0.03277 -0.00543 1291.85009 -118.83724 -118.27858 -0.01775 0.00000 0.00000 0.00000 - C 3.53079 1.42267 10.49191 0.04327 -0.03456 -0.00328 148.08576 560.92310 -678.36540 0.01661 0.00000 0.00000 0.00000 - C 4.96629 1.44734 10.50803 0.02004 -0.01865 0.04128 -409.35192 -137.33682 416.59422 -0.01867 0.00000 0.00000 0.00000 - C 5.62686 2.26024 -0.50927 0.05663 0.03141 -0.01128 -355.57489 210.10547 -16.67039 0.01420 0.00000 0.00000 0.00000 - C -0.01836 2.29405 -0.42191 0.02451 -0.00573 0.00317 -1001.07042 -356.96291 -701.06928 0.01570 0.00000 0.00000 0.00000 - C 6.36825 3.53691 -0.37768 0.01694 -0.05654 -0.00426 -435.24380 493.62922 552.69786 -0.00761 0.00000 0.00000 0.00000 - C 7.80928 3.49479 -0.24955 -0.00642 0.04470 -0.03022 56.60108 -1267.86648 304.58306 -0.01919 0.00000 0.00000 0.00000 - C 2.87448 2.61818 10.41361 -0.04533 0.02300 0.01036 -394.12324 891.79229 -75.37848 0.01969 0.00000 0.00000 0.00000 - C 5.69123 2.69493 10.68865 -0.00015 -0.04888 -0.01700 702.76484 -561.98501 144.48489 -0.00106 0.00000 0.00000 0.00000 - C 3.53799 3.83276 10.57022 -0.00121 0.04225 -0.00713 75.49375 35.53348 82.42920 -0.00320 0.00000 0.00000 0.00000 - C 4.92977 3.88246 10.69466 0.03477 0.00305 -0.00273 193.29586 -787.25261 313.02474 0.02106 0.00000 0.00000 0.00000 - C 1.38007 -0.17929 -0.51783 0.06911 -0.02134 -0.03023 -962.79124 -198.69270 663.13443 0.01131 0.00000 0.00000 0.00000 - C 4.25481 -0.18821 -0.80570 0.01172 0.00595 0.01879 -338.75347 775.65440 -74.03256 0.00020 0.00000 0.00000 0.00000 - C 2.15048 0.98790 -0.73272 -0.06027 0.05900 0.01951 -63.73033 262.63205 -24.27763 0.00000 0.00000 0.00000 0.00000 - C 3.51652 1.04459 -0.76417 0.05939 -0.01125 -0.01592 -449.99629 208.26064 -40.02114 0.00259 0.00000 0.00000 0.00000 - C 7.11887 0.14953 10.83090 -0.02446 0.02008 -0.01661 -256.61503 156.60000 100.73191 0.00511 0.00000 0.00000 0.00000 - C 1.44705 0.20064 10.38561 -0.02357 -0.00689 0.01554 398.32337 -48.71962 -20.99552 0.01752 0.00000 0.00000 0.00000 - C 7.83300 1.37213 10.73612 0.00325 0.02361 -0.03158 -43.51334 694.17243 982.43076 -0.00769 0.00000 0.00000 0.00000 - C 0.72544 1.42955 10.42838 -0.00687 -0.01824 0.02500 43.85937 -5.35898 -905.66693 0.00172 0.00000 0.00000 0.00000 - C 1.42379 2.29106 -0.62436 -0.00594 -0.04278 0.00211 3.37888 484.95407 -116.45737 -0.01109 0.00000 0.00000 0.00000 - C 4.29647 2.26435 -0.76614 -0.08088 0.01610 0.00335 -134.15040 511.69671 810.23168 0.00106 0.00000 0.00000 0.00000 - C 2.12165 3.48411 -0.70519 0.00063 0.02935 0.00990 4.76167 -157.40158 70.74706 -0.00382 0.00000 0.00000 0.00000 - C 3.56471 3.52366 -0.83245 -0.01308 -0.03171 0.01110 -252.42663 -312.22604 -289.75136 -0.00391 0.00000 0.00000 0.00000 - C 7.13794 2.61599 10.66085 -0.02066 0.01948 0.02628 -442.01226 -146.92825 -391.35792 -0.00814 0.00000 0.00000 0.00000 - C 1.44732 2.63320 10.43178 -0.02230 0.03064 -0.01266 848.98926 -370.30950 -13.23357 -0.00908 0.00000 0.00000 0.00000 - C 7.83189 3.87631 10.73065 0.01179 -0.02970 -0.02541 600.34101 406.59999 43.42835 0.01249 0.00000 0.00000 0.00000 - C 0.70813 3.90141 10.43347 0.02105 -0.02412 0.02396 272.21782 -450.37142 225.20565 -0.01586 0.00000 0.00000 0.00000 -32 -time= 911.000 (fs) Energy= -186.50766 (Hartree) Temperature= 288.359 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.69257 -0.21575 -0.58417 -0.03741 0.05647 -0.01157 204.23535 -175.38936 -452.86075 0.01237 0.00000 0.00000 0.00000 - C 0.02957 -0.13920 -0.39480 -0.07495 -0.04143 0.01441 349.75676 -55.17140 -415.74334 0.00631 0.00000 0.00000 0.00000 - C 6.34565 1.06415 -0.57506 0.03850 -0.02721 0.03070 266.75456 -109.27745 -614.04977 -0.01069 0.00000 0.00000 0.00000 - C 7.79634 1.06325 -0.42159 -0.01798 -0.00019 -0.00763 -203.21267 -570.38641 -248.51239 -0.00570 0.00000 0.00000 0.00000 - C 2.83844 0.18205 10.54073 0.01531 -0.00889 -0.02256 31.86195 10.16783 499.79409 -0.01194 0.00000 0.00000 0.00000 - C 5.68208 0.17373 10.72327 -0.01811 0.02650 -0.00495 1285.93028 16.62939 -140.67562 -0.01712 0.00000 0.00000 0.00000 - C 3.53406 1.42685 10.48499 0.03597 -0.03348 -0.00049 326.97876 418.00903 -691.87360 0.01243 0.00000 0.00000 0.00000 - C 4.96302 1.44519 10.51391 0.02714 -0.01928 0.03884 -326.52158 -214.44389 587.29140 -0.01742 0.00000 0.00000 0.00000 - C 5.62565 2.26364 -0.50990 0.05664 0.02769 -0.01056 -121.42330 339.93963 -63.26492 0.01118 0.00000 0.00000 0.00000 - C -0.02736 2.29025 -0.42879 0.03295 -0.00762 0.00428 -899.73786 -380.67980 -687.91480 0.01729 0.00000 0.00000 0.00000 - C 6.36460 3.53951 -0.37232 0.02099 -0.06235 -0.00522 -365.22082 259.86758 535.13598 -0.00620 0.00000 0.00000 0.00000 - C 7.80958 3.48396 -0.24775 -0.01075 0.05515 -0.03093 30.06586 -1083.06597 179.66678 -0.02061 0.00000 0.00000 0.00000 - C 2.86866 2.62805 10.41328 -0.03266 0.01106 0.00977 -581.56060 986.85269 -32.49181 0.02177 0.00000 0.00000 0.00000 - C 5.69825 2.68729 10.68939 -0.01075 -0.04373 -0.01678 702.12058 -764.09409 74.24641 0.00314 0.00000 0.00000 0.00000 - C 3.53869 3.83486 10.57075 0.00187 0.04328 -0.00553 70.49199 210.21583 53.00419 -0.00234 0.00000 0.00000 0.00000 - C 4.93314 3.87471 10.69768 0.03777 0.00935 -0.00383 337.06411 -774.64779 301.77493 0.01542 0.00000 0.00000 0.00000 - C 1.37330 -0.18216 -0.51245 0.08227 -0.01552 -0.03355 -677.06526 -286.94102 538.20078 0.01154 0.00000 0.00000 0.00000 - C 4.25191 -0.18020 -0.80566 0.01247 -0.00517 0.01779 -290.31260 800.22814 3.71827 -0.00286 0.00000 0.00000 0.00000 - C 2.14735 0.99296 -0.73216 -0.06122 0.05344 0.02009 -312.93296 506.56903 56.44751 -0.00245 0.00000 0.00000 0.00000 - C 3.51447 1.04621 -0.76523 0.05745 -0.00848 -0.01447 -204.46901 161.73884 -105.81185 0.00407 0.00000 0.00000 0.00000 - C 7.11529 0.15192 10.83122 -0.01136 0.02018 -0.01610 -357.76882 239.59372 32.08005 0.00771 0.00000 0.00000 0.00000 - C 1.45006 0.19987 10.38604 -0.02690 -0.00818 0.01548 300.85303 -77.20211 43.30327 0.01788 0.00000 0.00000 0.00000 - C 7.83270 1.38005 10.74463 0.00457 0.01659 -0.03522 -30.09100 791.75973 851.89899 -0.00939 0.00000 0.00000 0.00000 - C 0.72560 1.42874 10.42035 -0.00592 -0.01750 0.02819 15.46610 -80.78488 -802.25707 -0.00215 0.00000 0.00000 0.00000 - C 1.42358 2.29414 -0.62544 -0.00997 -0.04633 0.00205 -21.18880 308.06076 -107.70326 -0.01092 0.00000 0.00000 0.00000 - C 4.29178 2.27013 -0.75789 -0.07672 0.01093 0.00090 -468.56984 578.23081 824.12559 0.00365 0.00000 0.00000 0.00000 - C 2.12172 3.48375 -0.70407 -0.00206 0.03026 0.01010 7.36111 -36.08049 111.71283 -0.00231 0.00000 0.00000 0.00000 - C 3.56164 3.51923 -0.83489 -0.01031 -0.01960 0.01319 -306.51977 -443.34207 -243.80063 -0.00466 0.00000 0.00000 0.00000 - C 7.13266 2.61532 10.65803 -0.00982 0.02377 0.02780 -527.43796 -66.39603 -282.63980 -0.00520 0.00000 0.00000 0.00000 - C 1.45489 2.63076 10.43112 -0.03263 0.03126 -0.01285 756.77402 -243.63601 -65.52299 -0.00522 0.00000 0.00000 0.00000 - C 7.83838 3.87915 10.73004 0.00397 -0.03174 -0.02489 649.07670 283.76981 -61.57745 0.00796 0.00000 0.00000 0.00000 - C 0.71172 3.89590 10.43672 0.02169 -0.01919 0.02309 359.24169 -550.09404 324.29897 -0.01552 0.00000 0.00000 0.00000 -32 -time= 912.000 (fs) Energy= -186.50941 (Hartree) Temperature= 289.302 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.69307 -0.21517 -0.58917 -0.03926 0.05725 -0.01017 49.56148 58.06278 -500.62988 0.01244 0.00000 0.00000 0.00000 - C 0.02997 -0.14146 -0.39836 -0.07853 -0.04510 0.01596 39.84620 -226.46788 -356.12487 0.00630 0.00000 0.00000 0.00000 - C 6.34990 1.06193 -0.57993 0.03135 -0.02273 0.03071 425.93301 -221.78620 -487.06592 -0.01050 0.00000 0.00000 0.00000 - C 7.79357 1.05754 -0.42439 -0.01551 0.00120 -0.00839 -277.56898 -571.17682 -280.00358 -0.00389 0.00000 0.00000 0.00000 - C 2.83939 0.18178 10.54480 0.01748 -0.00328 -0.02436 95.17248 -26.58059 406.56115 -0.01043 0.00000 0.00000 0.00000 - C 5.69419 0.17500 10.72166 -0.03366 0.01923 -0.00419 1211.05401 126.18174 -161.08143 -0.01540 0.00000 0.00000 0.00000 - C 3.53882 1.42964 10.47806 0.02663 -0.02999 0.00234 475.67535 279.57867 -693.84767 0.00747 0.00000 0.00000 0.00000 - C 4.96088 1.44225 10.52139 0.03288 -0.01949 0.03564 -214.32189 -294.15040 747.92194 -0.01524 0.00000 0.00000 0.00000 - C 5.62678 2.26819 -0.51097 0.05203 0.02235 -0.01042 112.75900 454.41776 -106.85704 0.00729 0.00000 0.00000 0.00000 - C -0.03500 2.28613 -0.43549 0.03940 -0.00886 0.00538 -763.50163 -412.17272 -670.17409 0.01769 0.00000 0.00000 0.00000 - C 6.36182 3.53953 -0.36719 0.02249 -0.06265 -0.00695 -278.45660 2.06522 513.62169 -0.00479 0.00000 0.00000 0.00000 - C 7.80944 3.47541 -0.24723 -0.01414 0.06198 -0.03121 -14.38960 -855.06741 51.86246 -0.02066 0.00000 0.00000 0.00000 - C 2.86150 2.63838 10.41336 -0.01716 -0.00117 0.00909 -716.60395 1032.59283 7.96178 0.02271 0.00000 0.00000 0.00000 - C 5.70482 2.67784 10.68944 -0.02115 -0.03626 -0.01587 657.66734 -944.89950 4.90968 0.00704 0.00000 0.00000 0.00000 - C 3.53948 3.83875 10.57106 0.00542 0.04165 -0.00398 78.20486 389.13740 30.19130 -0.00136 0.00000 0.00000 0.00000 - C 4.93807 3.86735 10.70054 0.03862 0.01454 -0.00518 493.21708 -735.98944 285.99161 0.00900 0.00000 0.00000 0.00000 - C 1.36993 -0.18567 -0.50845 0.08742 -0.00903 -0.03548 -336.93098 -351.09995 399.55468 0.01097 0.00000 0.00000 0.00000 - C 4.24952 -0.17242 -0.80489 0.01314 -0.01563 0.01647 -238.74501 778.85945 77.33552 -0.00521 0.00000 0.00000 0.00000 - C 2.14169 1.00024 -0.73076 -0.05647 0.04577 0.01998 -566.05338 727.50745 139.57710 -0.00458 0.00000 0.00000 0.00000 - C 3.51481 1.04748 -0.76688 0.05012 -0.00499 -0.01262 33.05362 126.66269 -165.56019 0.00509 0.00000 0.00000 0.00000 - C 7.11124 0.15515 10.83088 0.00350 0.01923 -0.01565 -404.72465 323.00553 -34.41453 0.00952 0.00000 0.00000 0.00000 - C 1.45196 0.19876 10.38711 -0.02843 -0.00924 0.01539 189.62784 -111.03789 107.37295 0.01747 0.00000 0.00000 0.00000 - C 7.83259 1.38865 10.75170 0.00537 0.00904 -0.03822 -11.21421 860.35744 706.35464 -0.01079 0.00000 0.00000 0.00000 - C 0.72550 1.42721 10.41350 -0.00499 -0.01572 0.03088 -9.03490 -153.13232 -685.64329 -0.00621 0.00000 0.00000 0.00000 - C 1.42296 2.29530 -0.62643 -0.01368 -0.04670 0.00216 -62.41001 116.51546 -99.18823 -0.01022 0.00000 0.00000 0.00000 - C 4.28393 2.27636 -0.74962 -0.06558 0.00472 -0.00084 -785.77341 623.40471 827.89493 0.00585 0.00000 0.00000 0.00000 - C 2.12171 3.48464 -0.70254 -0.00435 0.02897 0.00992 -1.14879 89.02777 153.50951 -0.00087 0.00000 0.00000 0.00000 - C 3.55815 3.51398 -0.83678 -0.00848 -0.00650 0.01517 -349.14321 -524.40214 -189.20486 -0.00491 0.00000 0.00000 0.00000 - C 7.12698 2.61564 10.65635 0.00168 0.02648 0.02853 -568.04736 31.88646 -167.63348 -0.00170 0.00000 0.00000 0.00000 - C 1.46111 2.62962 10.42994 -0.04214 0.02975 -0.01270 621.87611 -114.39929 -118.60738 -0.00068 0.00000 0.00000 0.00000 - C 7.84503 3.88067 10.72839 -0.00461 -0.03123 -0.02378 665.50089 152.52411 -164.42706 0.00305 0.00000 0.00000 0.00000 - C 0.71621 3.88961 10.44091 0.02074 -0.01349 0.02194 448.91928 -629.42490 419.84253 -0.01443 0.00000 0.00000 0.00000 -32 -time= 913.000 (fs) Energy= -186.51394 (Hartree) Temperature= 310.709 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.69194 -0.21222 -0.59460 -0.03784 0.05266 -0.00770 -112.78624 294.76807 -542.61690 0.01127 0.00000 0.00000 0.00000 - C 0.02712 -0.14559 -0.40126 -0.07475 -0.04688 0.01653 -284.87339 -412.94523 -290.07166 0.00539 0.00000 0.00000 0.00000 - C 6.35546 1.05878 -0.58353 0.02203 -0.01659 0.03009 555.52994 -315.78378 -360.04636 -0.00898 0.00000 0.00000 0.00000 - C 7.79015 1.05188 -0.42753 -0.01118 0.00221 -0.00865 -341.69563 -566.21207 -314.62711 -0.00123 0.00000 0.00000 0.00000 - C 2.84106 0.18138 10.54786 0.01819 0.00274 -0.02592 167.42262 -40.15404 305.91474 -0.00835 0.00000 0.00000 0.00000 - C 5.70491 0.17705 10.71987 -0.04697 0.01140 -0.00315 1071.89019 205.68776 -178.35148 -0.01280 0.00000 0.00000 0.00000 - C 3.54468 1.43120 10.47121 0.01632 -0.02495 0.00513 585.76776 155.55822 -684.10112 0.00215 0.00000 0.00000 0.00000 - C 4.96010 1.43850 10.53034 0.03673 -0.01933 0.03172 -78.38582 -374.75797 895.33256 -0.01234 0.00000 0.00000 0.00000 - C 5.63006 2.27366 -0.51247 0.04357 0.01563 -0.01065 327.87763 546.82760 -149.88718 0.00300 0.00000 0.00000 0.00000 - C -0.04100 2.28164 -0.44197 0.04344 -0.00904 0.00654 -600.63312 -448.82805 -647.87575 0.01681 0.00000 0.00000 0.00000 - C 6.35996 3.53696 -0.36234 0.02146 -0.05727 -0.00948 -185.48474 -256.96289 484.93323 -0.00339 0.00000 0.00000 0.00000 - C 7.80871 3.46942 -0.24800 -0.01612 0.06475 -0.03125 -72.87628 -598.83167 -77.11486 -0.01942 0.00000 0.00000 0.00000 - C 2.85362 2.64866 10.41382 -0.00022 -0.01246 0.00842 -787.58833 1027.73676 45.62280 0.02251 0.00000 0.00000 0.00000 - C 5.71053 2.66689 10.68884 -0.03047 -0.02689 -0.01433 570.20904 -1094.81432 -60.65662 0.01038 0.00000 0.00000 0.00000 - C 3.54048 3.84437 10.57119 0.00920 0.03731 -0.00257 100.58230 561.34040 13.77889 -0.00037 0.00000 0.00000 0.00000 - C 4.94460 3.86059 10.70319 0.03703 0.01851 -0.00679 652.89124 -675.90639 264.62695 0.00229 0.00000 0.00000 0.00000 - C 1.37017 -0.18956 -0.50592 0.08369 -0.00214 -0.03603 24.48007 -388.46535 252.93119 0.00948 0.00000 0.00000 0.00000 - C 4.24768 -0.16527 -0.80343 0.01360 -0.02468 0.01489 -184.42470 714.20971 145.50026 -0.00684 0.00000 0.00000 0.00000 - C 2.13369 1.00941 -0.72854 -0.04660 0.03599 0.01912 -799.56151 916.74506 222.23734 -0.00603 0.00000 0.00000 0.00000 - C 3.51721 1.04854 -0.76906 0.03840 -0.00100 -0.01044 240.27496 106.01605 -217.69569 0.00553 0.00000 0.00000 0.00000 - C 7.10734 0.15918 10.82989 0.01873 0.01732 -0.01526 -390.25983 402.49509 -99.05624 0.01047 0.00000 0.00000 0.00000 - C 1.45268 0.19727 10.38882 -0.02800 -0.00998 0.01533 72.07291 -149.27221 171.06148 0.01629 0.00000 0.00000 0.00000 - C 7.83270 1.39763 10.75718 0.00581 0.00142 -0.04050 10.98095 897.72572 548.39967 -0.01174 0.00000 0.00000 0.00000 - C 0.72521 1.42503 10.40792 -0.00419 -0.01317 0.03303 -29.70165 -218.14489 -557.90935 -0.01018 0.00000 0.00000 0.00000 - C 1.42177 2.29454 -0.62733 -0.01707 -0.04365 0.00247 -118.99723 -76.56936 -90.21085 -0.00905 0.00000 0.00000 0.00000 - C 4.27336 2.28279 -0.74137 -0.04875 -0.00231 -0.00203 -1056.93312 642.91076 824.46793 0.00759 0.00000 0.00000 0.00000 - C 2.12152 3.48673 -0.70059 -0.00617 0.02560 0.00936 -19.15692 208.80010 194.58745 0.00042 0.00000 0.00000 0.00000 - C 3.55431 3.50847 -0.83804 -0.00778 0.00675 0.01693 -384.23660 -551.29500 -126.43148 -0.00453 0.00000 0.00000 0.00000 - C 7.12137 2.61706 10.65585 0.01311 0.02756 0.02852 -561.09859 141.35066 -49.62001 0.00211 0.00000 0.00000 0.00000 - C 1.46558 2.62971 10.42823 -0.04992 0.02625 -0.01220 447.61269 8.60515 -171.03670 0.00422 0.00000 0.00000 0.00000 - C 7.85150 3.88090 10.72577 -0.01323 -0.02848 -0.02219 646.43274 23.39773 -262.69516 -0.00196 0.00000 0.00000 0.00000 - C 0.72155 3.88276 10.44602 0.01805 -0.00722 0.02051 534.66867 -685.23161 510.61003 -0.01267 0.00000 0.00000 0.00000 -32 -time= 914.000 (fs) Energy= -186.52000 (Hartree) Temperature= 346.728 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.68925 -0.20710 -0.60034 -0.03358 0.04349 -0.00423 -269.25588 512.48088 -574.36996 0.00899 0.00000 0.00000 0.00000 - C 0.02118 -0.15166 -0.40347 -0.06426 -0.04663 0.01614 -593.94768 -606.79750 -221.67142 0.00364 0.00000 0.00000 0.00000 - C 6.36193 1.05493 -0.58589 0.01106 -0.00938 0.02885 646.61039 -384.37405 -235.57004 -0.00639 0.00000 0.00000 0.00000 - C 7.78627 1.04631 -0.43104 -0.00524 0.00283 -0.00841 -387.92828 -557.08040 -350.33589 0.00212 0.00000 0.00000 0.00000 - C 2.84349 0.18109 10.54984 0.01735 0.00876 -0.02723 242.60405 -28.82877 198.81872 -0.00581 0.00000 0.00000 0.00000 - C 5.71368 0.17958 10.71796 -0.05680 0.00337 -0.00174 877.69494 252.81616 -191.30952 -0.00963 0.00000 0.00000 0.00000 - C 3.55121 1.43172 10.46459 0.00606 -0.01914 0.00792 653.22445 52.38751 -662.80072 -0.00313 0.00000 0.00000 0.00000 - C 4.96083 1.43396 10.54061 0.03820 -0.01883 0.02722 73.46239 -454.69739 1026.57337 -0.00891 0.00000 0.00000 0.00000 - C 5.63514 2.27977 -0.51440 0.03240 0.00776 -0.01099 507.98778 611.45367 -193.83358 -0.00124 0.00000 0.00000 0.00000 - C -0.04521 2.27677 -0.44818 0.04492 -0.00787 0.00780 -421.04432 -486.20756 -620.77261 0.01463 0.00000 0.00000 0.00000 - C 6.35899 3.53202 -0.35788 0.01836 -0.04681 -0.01269 -96.78120 -493.77505 445.80971 -0.00198 0.00000 0.00000 0.00000 - C 7.80731 3.46611 -0.25006 -0.01651 0.06319 -0.03112 -139.52886 -331.12229 -206.23571 -0.01713 0.00000 0.00000 0.00000 - C 2.84574 2.65842 10.41463 0.01657 -0.02190 0.00770 -788.50276 976.20633 80.50364 0.02113 0.00000 0.00000 0.00000 - C 5.71497 2.65483 10.68764 -0.03757 -0.01608 -0.01223 444.20383 -1205.98148 -119.84408 0.01297 0.00000 0.00000 0.00000 - C 3.54187 3.85152 10.57123 0.01295 0.03044 -0.00135 138.59919 715.58615 3.22867 0.00059 0.00000 0.00000 0.00000 - C 4.95266 3.85460 10.70555 0.03305 0.02137 -0.00856 806.00109 -599.37112 236.62034 -0.00428 0.00000 0.00000 0.00000 - C 1.37388 -0.19353 -0.50488 0.07177 0.00488 -0.03525 370.49250 -397.32816 104.05389 0.00706 0.00000 0.00000 0.00000 - C 4.24640 -0.15915 -0.80136 0.01370 -0.03166 0.01314 -128.20689 612.15052 207.14512 -0.00784 0.00000 0.00000 0.00000 - C 2.12377 1.02006 -0.72553 -0.03278 0.02404 0.01759 -992.24539 1065.54686 301.37151 -0.00656 0.00000 0.00000 0.00000 - C 3.52120 1.04956 -0.77167 0.02385 0.00321 -0.00797 399.03518 101.87877 -260.79094 0.00528 0.00000 0.00000 0.00000 - C 7.10421 0.16392 10.82827 0.03279 0.01471 -0.01498 -312.81221 474.11178 -162.08123 0.01053 0.00000 0.00000 0.00000 - C 1.45224 0.19536 10.39117 -0.02567 -0.01028 0.01524 -43.72459 -190.56290 234.50416 0.01437 0.00000 0.00000 0.00000 - C 7.83305 1.40667 10.76099 0.00598 -0.00590 -0.04200 34.97760 903.57698 381.01116 -0.01209 0.00000 0.00000 0.00000 - C 0.72474 1.42230 10.40371 -0.00368 -0.01008 0.03460 -47.04068 -272.61636 -421.25223 -0.01377 0.00000 0.00000 0.00000 - C 1.41987 2.29197 -0.62813 -0.02015 -0.03710 0.00297 -189.59839 -257.03515 -79.93536 -0.00743 0.00000 0.00000 0.00000 - C 4.26077 2.28912 -0.73321 -0.02827 -0.00981 -0.00295 -1258.48353 633.33219 816.14549 0.00886 0.00000 0.00000 0.00000 - C 2.12107 3.48988 -0.69826 -0.00743 0.02040 0.00841 -44.67966 314.63498 233.34254 0.00151 0.00000 0.00000 0.00000 - C 3.55015 3.50323 -0.83861 -0.00805 0.01948 0.01844 -416.41929 -523.37603 -56.37442 -0.00354 0.00000 0.00000 0.00000 - C 7.11630 2.61961 10.65654 0.02344 0.02703 0.02777 -506.92043 255.28923 68.35841 0.00593 0.00000 0.00000 0.00000 - C 1.46800 2.63088 10.42601 -0.05489 0.02099 -0.01140 241.21520 117.14505 -221.39853 0.00916 0.00000 0.00000 0.00000 - C 7.85741 3.87996 10.72222 -0.02114 -0.02395 -0.02017 591.71779 -94.35365 -354.37430 -0.00677 0.00000 0.00000 0.00000 - C 0.72765 3.87561 10.45198 0.01347 -0.00049 0.01888 609.29365 -715.08920 595.46383 -0.01027 0.00000 0.00000 0.00000 -32 -time= 915.000 (fs) Energy= -186.52601 (Hartree) Temperature= 387.729 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.68517 -0.20018 -0.60626 -0.02715 0.03100 -0.00008 -408.07060 692.29026 -591.79694 0.00590 0.00000 0.00000 0.00000 - C 0.01258 -0.15966 -0.40502 -0.04880 -0.04396 0.01493 -859.63649 -799.59143 -154.86662 0.00135 0.00000 0.00000 0.00000 - C 6.36885 1.05070 -0.58705 -0.00089 -0.00162 0.02708 692.35532 -423.16863 -116.21728 -0.00312 0.00000 0.00000 0.00000 - C 7.78218 1.04086 -0.43489 0.00196 0.00314 -0.00769 -409.59438 -545.36773 -385.03842 0.00580 0.00000 0.00000 0.00000 - C 2.84663 0.18117 10.55071 0.01498 0.01446 -0.02825 314.33855 7.37082 86.32874 -0.00296 0.00000 0.00000 0.00000 - C 5.72011 0.18225 10.71598 -0.06197 -0.00455 -0.00002 642.88830 266.75983 -198.43440 -0.00627 0.00000 0.00000 0.00000 - C 3.55799 1.43145 10.45829 -0.00323 -0.01315 0.01066 678.30740 -26.75040 -629.96071 -0.00801 0.00000 0.00000 0.00000 - C 4.96314 1.42863 10.55200 0.03690 -0.01792 0.02223 231.42417 -532.54435 1139.19873 -0.00512 0.00000 0.00000 0.00000 - C 5.64156 2.28620 -0.51680 0.01986 -0.00102 -0.01120 641.95933 643.53216 -239.18518 -0.00504 0.00000 0.00000 0.00000 - C -0.04757 2.27159 -0.45406 0.04373 -0.00537 0.00917 -235.30499 -518.75154 -588.43867 0.01128 0.00000 0.00000 0.00000 - C 6.35878 3.52515 -0.35395 0.01397 -0.03245 -0.01624 -20.87264 -687.31891 393.40979 -0.00055 0.00000 0.00000 0.00000 - C 7.80524 3.46541 -0.25341 -0.01534 0.05733 -0.03078 -207.78304 -69.86430 -334.81522 -0.01403 0.00000 0.00000 0.00000 - C 2.83854 2.66727 10.41575 0.03162 -0.02901 0.00693 -719.99557 885.63452 112.41525 0.01863 0.00000 0.00000 0.00000 - C 5.71786 2.64211 10.68593 -0.04153 -0.00435 -0.00966 288.87688 -1272.45934 -170.32687 0.01471 0.00000 0.00000 0.00000 - C 3.54379 3.85994 10.57120 0.01643 0.02144 -0.00035 192.14833 841.43843 -2.26671 0.00153 0.00000 0.00000 0.00000 - C 4.96209 3.84949 10.70757 0.02687 0.02321 -0.01040 942.67811 -511.01685 201.32261 -0.01030 0.00000 0.00000 0.00000 - C 1.38055 -0.19730 -0.50530 0.05359 0.01179 -0.03338 667.23310 -377.17405 -41.60702 0.00389 0.00000 0.00000 0.00000 - C 4.24568 -0.15434 -0.79875 0.01314 -0.03626 0.01125 -71.55835 481.22872 261.53725 -0.00835 0.00000 0.00000 0.00000 - C 2.11249 1.03171 -0.72178 -0.01636 0.01005 0.01539 -1127.75953 1164.94504 374.17732 -0.00613 0.00000 0.00000 0.00000 - C 3.52617 1.05071 -0.77460 0.00817 0.00725 -0.00531 497.65227 115.15876 -293.65340 0.00436 0.00000 0.00000 0.00000 - C 7.10244 0.16927 10.82603 0.04396 0.01152 -0.01483 -177.23953 534.90723 -223.95263 0.00968 0.00000 0.00000 0.00000 - C 1.45074 0.19303 10.39414 -0.02157 -0.01002 0.01512 -149.83925 -233.05519 297.57829 0.01180 0.00000 0.00000 0.00000 - C 7.83365 1.41546 10.76307 0.00600 -0.01267 -0.04271 59.71806 879.16247 207.44532 -0.01171 0.00000 0.00000 0.00000 - C 0.72412 1.41916 10.40092 -0.00336 -0.00668 0.03556 -62.22516 -314.28338 -278.11715 -0.01674 0.00000 0.00000 0.00000 - C 1.41714 2.28786 -0.62881 -0.02295 -0.02729 0.00368 -272.89826 -410.41495 -67.55682 -0.00538 0.00000 0.00000 0.00000 - C 4.24702 2.29505 -0.72517 -0.00634 -0.01718 -0.00380 -1375.37001 592.75267 804.02763 0.00966 0.00000 0.00000 0.00000 - C 2.12032 3.49387 -0.69558 -0.00802 0.01379 0.00713 -75.38622 398.97552 268.18936 0.00239 0.00000 0.00000 0.00000 - C 3.54565 3.49881 -0.83841 -0.00884 0.03084 0.01964 -449.69224 -442.83500 19.92709 -0.00203 0.00000 0.00000 0.00000 - C 7.11220 2.62328 10.65837 0.03170 0.02496 0.02638 -409.98690 367.02210 183.24238 0.00940 0.00000 0.00000 0.00000 - C 1.46814 2.63292 10.42333 -0.05608 0.01424 -0.01033 14.28422 203.90294 -268.46567 0.01376 0.00000 0.00000 0.00000 - C 7.86246 3.87803 10.71785 -0.02765 -0.01805 -0.01790 504.33549 -193.37461 -437.69819 -0.01110 0.00000 0.00000 0.00000 - C 0.73430 3.86844 10.45871 0.00715 0.00652 0.01704 665.01363 -717.11080 673.59815 -0.00730 0.00000 0.00000 0.00000 -32 -time= 916.000 (fs) Energy= -186.53057 (Hartree) Temperature= 423.474 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.67996 -0.19197 -0.61218 -0.01938 0.01678 0.00448 -520.31089 820.46394 -592.02119 0.00241 0.00000 0.00000 0.00000 - C 0.00197 -0.16947 -0.40595 -0.03049 -0.03853 0.01302 -1061.37680 -981.33419 -93.05609 -0.00109 0.00000 0.00000 0.00000 - C 6.37574 1.04640 -0.58709 -0.01299 0.00614 0.02483 688.68812 -429.88057 -4.16462 0.00042 0.00000 0.00000 0.00000 - C 7.77816 1.03553 -0.43906 0.00982 0.00312 -0.00658 -401.48676 -532.39831 -416.73847 0.00931 0.00000 0.00000 0.00000 - C 2.85039 0.18184 10.55040 0.01131 0.01947 -0.02888 376.27501 67.14923 -30.36432 0.00010 0.00000 0.00000 0.00000 - C 5.72398 0.18473 10.71399 -0.06169 -0.01212 0.00208 386.67149 247.96777 -198.41893 -0.00307 0.00000 0.00000 0.00000 - C 3.56464 1.43064 10.45243 -0.01094 -0.00729 0.01334 664.95826 -81.12810 -585.78918 -0.01222 0.00000 0.00000 0.00000 - C 4.96698 1.42256 10.56431 0.03260 -0.01651 0.01688 383.98044 -606.63629 1231.18903 -0.00110 0.00000 0.00000 0.00000 - C 5.64880 2.29260 -0.51965 0.00704 -0.01037 -0.01111 724.07839 639.33565 -285.38951 -0.00813 0.00000 0.00000 0.00000 - C -0.04811 2.26618 -0.45957 0.03999 -0.00183 0.01058 -54.48392 -540.96329 -550.41027 0.00697 0.00000 0.00000 0.00000 - C 6.35915 3.51693 -0.35068 0.00911 -0.01571 -0.01984 36.90121 -821.49535 326.35793 0.00085 0.00000 0.00000 0.00000 - C 7.80253 3.46708 -0.25803 -0.01298 0.04743 -0.03017 -271.20636 167.19007 -461.97102 -0.01035 0.00000 0.00000 0.00000 - C 2.83264 2.67493 10.41716 0.04356 -0.03371 0.00614 -589.25081 765.69341 141.14621 0.01508 0.00000 0.00000 0.00000 - C 5.71903 2.62920 10.68383 -0.04159 0.00775 -0.00674 117.19388 -1290.45351 -210.15802 0.01554 0.00000 0.00000 0.00000 - C 3.54639 3.86924 10.57117 0.01940 0.01089 0.00037 260.07560 930.07434 -3.62717 0.00243 0.00000 0.00000 0.00000 - C 4.97262 3.84534 10.70915 0.01885 0.02412 -0.01221 1053.77171 -415.04647 158.43876 -0.01540 0.00000 0.00000 0.00000 - C 1.38944 -0.20059 -0.50709 0.03176 0.01821 -0.03057 888.81022 -328.43682 -179.52864 0.00027 0.00000 0.00000 0.00000 - C 4.24551 -0.15103 -0.79566 0.01150 -0.03821 0.00927 -17.22773 331.30791 308.15682 -0.00852 0.00000 0.00000 0.00000 - C 2.10054 1.04377 -0.71741 0.00127 -0.00559 0.01264 -1195.41324 1206.48657 437.91029 -0.00488 0.00000 0.00000 0.00000 - C 3.53149 1.05216 -0.77776 -0.00706 0.01058 -0.00247 531.43172 145.14512 -315.51858 0.00284 0.00000 0.00000 0.00000 - C 7.10248 0.17509 10.82317 0.05092 0.00795 -0.01488 4.51450 582.52707 -285.17637 0.00795 0.00000 0.00000 0.00000 - C 1.44835 0.19029 10.39775 -0.01609 -0.00919 0.01494 -238.99697 -274.46930 360.19595 0.00867 0.00000 0.00000 0.00000 - C 7.83449 1.42373 10.76338 0.00591 -0.01859 -0.04260 84.51196 826.76263 30.93912 -0.01052 0.00000 0.00000 0.00000 - C 0.72335 1.41574 10.39961 -0.00319 -0.00313 0.03588 -76.09420 -341.87804 -131.01743 -0.01886 0.00000 0.00000 0.00000 - C 1.41346 2.28263 -0.62933 -0.02539 -0.01466 0.00452 -367.76976 -523.22646 -52.23501 -0.00299 0.00000 0.00000 0.00000 - C 4.23300 2.30027 -0.71729 0.01494 -0.02362 -0.00480 -1401.56940 521.74026 788.41588 0.01002 0.00000 0.00000 0.00000 - C 2.11924 3.49843 -0.69260 -0.00796 0.00626 0.00552 -108.54663 456.01070 297.75753 0.00310 0.00000 0.00000 0.00000 - C 3.54079 3.49565 -0.83740 -0.00949 0.04002 0.02055 -486.22498 -315.33798 101.21562 -0.00023 0.00000 0.00000 0.00000 - C 7.10941 2.62798 10.66129 0.03695 0.02146 0.02443 -278.92521 470.20977 292.39520 0.01222 0.00000 0.00000 0.00000 - C 1.46596 2.63554 10.42022 -0.05279 0.00637 -0.00902 -217.56928 262.77518 -311.08976 0.01771 0.00000 0.00000 0.00000 - C 7.86636 3.87535 10.71273 -0.03227 -0.01116 -0.01538 390.03010 -268.01612 -511.61037 -0.01470 0.00000 0.00000 0.00000 - C 0.74124 3.86154 10.46615 -0.00075 0.01369 0.01512 694.56032 -690.13880 744.16662 -0.00383 0.00000 0.00000 0.00000 -32 -time= 917.000 (fs) Energy= -186.53274 (Hartree) Temperature= 446.066 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.67396 -0.18307 -0.61791 -0.01098 0.00224 0.00908 -600.40418 889.83112 -573.41578 -0.00108 0.00000 0.00000 0.00000 - C -0.00990 -0.18088 -0.40634 -0.01137 -0.02998 0.01049 -1187.42994 -1140.62692 -39.12455 -0.00329 0.00000 0.00000 0.00000 - C 6.38209 1.04236 -0.58610 -0.02434 0.01334 0.02223 634.98131 -404.48661 98.59040 0.00386 0.00000 0.00000 0.00000 - C 7.77455 1.03034 -0.44349 0.01769 0.00288 -0.00515 -360.84744 -519.51104 -443.86543 0.01217 0.00000 0.00000 0.00000 - C 2.85462 0.18332 10.54891 0.00667 0.02327 -0.02908 423.04786 147.63356 -149.67951 0.00322 0.00000 0.00000 0.00000 - C 5.72530 0.18671 10.71209 -0.05559 -0.01912 0.00444 131.62597 197.85592 -189.73986 -0.00025 0.00000 0.00000 0.00000 - C 3.57084 1.42953 10.44712 -0.01665 -0.00181 0.01589 619.72701 -111.27997 -530.56385 -0.01561 0.00000 0.00000 0.00000 - C 4.97217 1.41581 10.57732 0.02546 -0.01445 0.01131 518.79453 -674.88518 1301.04952 0.00300 0.00000 0.00000 0.00000 - C 5.65633 2.29856 -0.52296 -0.00528 -0.01987 -0.01073 753.20592 596.44242 -331.24506 -0.01036 0.00000 0.00000 0.00000 - C -0.04700 2.26069 -0.46463 0.03397 0.00228 0.01192 110.86513 -548.55031 -506.56122 0.00208 0.00000 0.00000 0.00000 - C 6.35990 3.50807 -0.34824 0.00443 0.00192 -0.02313 74.56794 -886.43748 244.40419 0.00211 0.00000 0.00000 0.00000 - C 7.79928 3.47072 -0.26390 -0.01002 0.03407 -0.02917 -324.86587 363.29838 -586.60723 -0.00633 0.00000 0.00000 0.00000 - C 2.82855 2.68119 10.41883 0.05146 -0.03619 0.00530 -409.14618 626.31592 166.61302 0.01063 0.00000 0.00000 0.00000 - C 5.71848 2.61662 10.68145 -0.03756 0.01976 -0.00361 -54.75320 -1258.40362 -237.95126 0.01549 0.00000 0.00000 0.00000 - C 3.54979 3.87899 10.57115 0.02160 -0.00033 0.00080 340.29909 975.11450 -2.00713 0.00324 0.00000 0.00000 0.00000 - C 4.98394 3.84219 10.71023 0.00942 0.02414 -0.01387 1131.73694 -315.31024 108.06056 -0.01931 0.00000 0.00000 0.00000 - C 1.39964 -0.20312 -0.51015 0.00883 0.02382 -0.02704 1020.12262 -253.15691 -305.84713 -0.00345 0.00000 0.00000 0.00000 - C 4.24581 -0.14929 -0.79220 0.00858 -0.03750 0.00725 30.33767 173.33349 346.58456 -0.00843 0.00000 0.00000 0.00000 - C 2.08864 1.05561 -0.71250 0.01882 -0.02207 0.00951 -1190.12628 1183.38915 490.24643 -0.00310 0.00000 0.00000 0.00000 - C 3.53651 1.05405 -0.78101 -0.02057 0.01271 0.00039 502.26063 188.86977 -325.66186 0.00091 0.00000 0.00000 0.00000 - C 7.10463 0.18125 10.81971 0.05295 0.00403 -0.01515 215.07314 615.37299 -346.60373 0.00537 0.00000 0.00000 0.00000 - C 1.44530 0.18716 10.40197 -0.00958 -0.00769 0.01463 -305.49755 -312.45326 422.06332 0.00513 0.00000 0.00000 0.00000 - C 7.83558 1.43122 10.76192 0.00571 -0.02350 -0.04171 108.96605 749.88358 -145.11218 -0.00847 0.00000 0.00000 0.00000 - C 0.72246 1.41219 10.39979 -0.00305 0.00030 0.03555 -89.28116 -354.82776 17.41654 -0.02000 0.00000 0.00000 0.00000 - C 1.40874 2.27679 -0.62967 -0.02715 -0.00017 0.00543 -472.71262 -583.85765 -33.46298 -0.00035 0.00000 0.00000 0.00000 - C 4.21960 2.30451 -0.70960 0.03388 -0.02825 -0.00603 -1339.79723 424.09086 768.67126 0.00994 0.00000 0.00000 0.00000 - C 2.11782 3.50325 -0.68939 -0.00740 -0.00156 0.00374 -141.44987 481.89283 320.68676 0.00375 0.00000 0.00000 0.00000 - C 3.53553 3.49415 -0.83553 -0.00938 0.04621 0.02121 -525.42473 -149.85855 186.25485 0.00156 0.00000 0.00000 0.00000 - C 7.10815 2.63357 10.66523 0.03866 0.01660 0.02198 -126.14847 558.95233 393.48339 0.01418 0.00000 0.00000 0.00000 - C 1.46160 2.63843 10.41673 -0.04490 -0.00216 -0.00748 -435.82567 289.11071 -348.31159 0.02072 0.00000 0.00000 0.00000 - C 7.86892 3.87221 10.70698 -0.03464 -0.00356 -0.01267 256.61303 -314.18061 -575.13253 -0.01738 0.00000 0.00000 0.00000 - C 0.74816 3.85520 10.47422 -0.00976 0.02067 0.01306 691.48552 -633.56144 806.76808 0.00004 0.00000 0.00000 0.00000 -32 -time= 918.000 (fs) Energy= -186.53228 (Hartree) Temperature= 451.619 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.66750 -0.17408 -0.62327 -0.00252 -0.01149 0.01343 -645.77484 899.10715 -535.80404 -0.00420 0.00000 0.00000 0.00000 - C -0.02225 -0.19352 -0.40630 0.00713 -0.01828 0.00747 -1234.43982 -1264.57211 4.32568 -0.00493 0.00000 0.00000 0.00000 - C 6.38743 1.03886 -0.58420 -0.03402 0.01956 0.01941 534.34392 -349.34237 190.56910 0.00694 0.00000 0.00000 0.00000 - C 7.77168 1.02526 -0.44814 0.02461 0.00250 -0.00352 -287.71024 -507.62744 -465.06551 0.01396 0.00000 0.00000 0.00000 - C 2.85913 0.18575 10.54621 0.00151 0.02542 -0.02879 450.65693 243.85450 -269.84339 0.00624 0.00000 0.00000 0.00000 - C 5.72431 0.18789 10.71038 -0.04417 -0.02524 0.00697 -98.19247 118.80305 -171.28591 0.00210 0.00000 0.00000 0.00000 - C 3.57635 1.42834 10.44248 -0.02021 0.00319 0.01833 550.88823 -118.78326 -464.77651 -0.01802 0.00000 0.00000 0.00000 - C 4.97841 1.40847 10.59080 0.01585 -0.01151 0.00569 624.05689 -734.62128 1347.89768 0.00698 0.00000 0.00000 0.00000 - C 5.66364 2.30371 -0.52672 -0.01649 -0.02887 -0.00999 731.39358 514.29460 -375.53973 -0.01168 0.00000 0.00000 0.00000 - C -0.04449 2.25530 -0.46920 0.02603 0.00642 0.01308 251.32105 -539.12076 -457.18787 -0.00292 0.00000 0.00000 0.00000 - C 6.36083 3.49928 -0.34675 0.00023 0.01897 -0.02595 92.88888 -878.49661 148.83783 0.00308 0.00000 0.00000 0.00000 - C 7.79561 3.47576 -0.27097 -0.00707 0.01805 -0.02769 -366.26190 504.17406 -707.14201 -0.00216 0.00000 0.00000 0.00000 - C 2.82659 2.68596 10.42071 0.05501 -0.03675 0.00442 -196.35849 476.66582 188.61248 0.00556 0.00000 0.00000 0.00000 - C 5.71638 2.60485 10.67893 -0.02972 0.03111 -0.00039 -210.03925 -1176.71881 -252.80258 0.01459 0.00000 0.00000 0.00000 - C 3.55409 3.88873 10.57116 0.02282 -0.01140 0.00097 429.61327 973.73988 1.39273 0.00385 0.00000 0.00000 0.00000 - C 4.99565 3.84003 10.71074 -0.00084 0.02325 -0.01531 1170.69963 -215.51447 50.77069 -0.02182 0.00000 0.00000 0.00000 - C 1.41020 -0.20467 -0.51433 -0.01310 0.02817 -0.02308 1056.62524 -154.66922 -417.57146 -0.00688 0.00000 0.00000 0.00000 - C 4.24647 -0.14911 -0.78843 0.00430 -0.03428 0.00526 65.81231 18.27128 376.61742 -0.00809 0.00000 0.00000 0.00000 - C 2.07751 1.06653 -0.70721 0.03505 -0.03809 0.00620 -1112.28777 1092.14709 529.65236 -0.00116 0.00000 0.00000 0.00000 - C 3.54068 1.05646 -0.78425 -0.03148 0.01329 0.00326 417.21905 241.41962 -323.98962 -0.00124 0.00000 0.00000 0.00000 - C 7.10897 0.18757 10.81562 0.04997 -0.00017 -0.01557 434.00063 632.02911 -409.15455 0.00207 0.00000 0.00000 0.00000 - C 1.44185 0.18372 10.40679 -0.00259 -0.00552 0.01415 -345.11275 -344.25018 482.63340 0.00136 0.00000 0.00000 0.00000 - C 7.83691 1.43775 10.75875 0.00546 -0.02711 -0.04001 132.57943 652.71455 -317.47242 -0.00568 0.00000 0.00000 0.00000 - C 0.72144 1.40866 10.40143 -0.00272 0.00348 0.03458 -101.86293 -353.61124 164.49014 -0.02008 0.00000 0.00000 0.00000 - C 1.40289 2.27095 -0.62977 -0.02773 0.01480 0.00624 -584.96900 -584.58439 -10.95057 0.00243 0.00000 0.00000 0.00000 - C 4.20761 2.30758 -0.70216 0.04921 -0.03040 -0.00760 -1199.69822 307.26832 743.80127 0.00940 0.00000 0.00000 0.00000 - C 2.11610 3.50800 -0.68603 -0.00657 -0.00903 0.00189 -172.01606 475.45615 336.22879 0.00441 0.00000 0.00000 0.00000 - C 3.52989 3.49457 -0.83279 -0.00788 0.04866 0.02175 -564.18332 41.21375 274.04374 0.00306 0.00000 0.00000 0.00000 - C 7.10849 2.63985 10.67007 0.03671 0.01051 0.01911 33.72050 627.57328 484.45621 0.01517 0.00000 0.00000 0.00000 - C 1.45539 2.64124 10.41294 -0.03289 -0.01076 -0.00573 -621.44022 280.17847 -379.16231 0.02258 0.00000 0.00000 0.00000 - C -0.64994 3.86892 10.70070 -0.03465 0.00451 -0.00982 113.39643 -328.88609 -627.43259 -0.01902 0.00000 0.00000 0.00000 - C 0.75467 3.84972 10.48283 -0.01928 0.02705 0.01091 651.13131 -548.11245 860.85153 0.00412 0.00000 0.00000 0.00000 -32 -time= 919.000 (fs) Energy= -186.52960 (Hartree) Temperature= 440.726 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.66094 -0.16557 -0.62807 0.00556 -0.02363 0.01736 -656.17683 851.60496 -480.22997 -0.00673 0.00000 0.00000 0.00000 - C -0.03430 -0.20692 -0.40595 0.02412 -0.00366 0.00404 -1204.95177 -1340.14375 35.25611 -0.00586 0.00000 0.00000 0.00000 - C 6.39137 1.03618 -0.58149 -0.04118 0.02448 0.01649 393.70304 -268.45901 270.86765 0.00948 0.00000 0.00000 0.00000 - C 7.76982 1.02029 -0.45294 0.02976 0.00209 -0.00181 -185.94634 -497.30811 -479.58673 0.01441 0.00000 0.00000 0.00000 - C 2.86370 0.18924 10.54232 -0.00375 0.02544 -0.02792 456.88303 348.96159 -388.81436 0.00895 0.00000 0.00000 0.00000 - C 5.72151 0.18804 10.70896 -0.02858 -0.03013 0.00945 -280.79468 14.45761 -142.43903 0.00400 0.00000 0.00000 0.00000 - C 3.58102 1.42729 10.43859 -0.02169 0.00761 0.02057 467.31693 -105.60902 -388.93716 -0.01936 0.00000 0.00000 0.00000 - C 4.98531 1.40065 10.60451 0.00464 -0.00755 0.00013 689.60556 -782.21473 1371.48686 0.01059 0.00000 0.00000 0.00000 - C 5.67027 2.30765 -0.53089 -0.02620 -0.03658 -0.00893 663.22357 394.91771 -416.81808 -0.01217 0.00000 0.00000 0.00000 - C -0.04090 2.25018 -0.47323 0.01655 0.01011 0.01393 358.95362 -512.57366 -403.05783 -0.00755 0.00000 0.00000 0.00000 - C 6.36177 3.49128 -0.34633 -0.00339 0.03420 -0.02830 93.82659 -800.06857 41.58200 0.00360 0.00000 0.00000 0.00000 - C 7.79166 3.48155 -0.27919 -0.00472 0.00036 -0.02565 -395.47438 578.77936 -821.56516 0.00201 0.00000 0.00000 0.00000 - C 2.82690 2.68921 10.42278 0.05446 -0.03571 0.00346 31.07905 324.70265 206.92937 0.00020 0.00000 0.00000 0.00000 - C 5.71305 2.59437 10.67638 -0.01898 0.04115 0.00284 -332.92828 -1048.11845 -254.37679 0.01295 0.00000 0.00000 0.00000 - C 3.55933 3.89799 10.57121 0.02283 -0.02142 0.00085 523.97529 926.61327 5.46302 0.00411 0.00000 0.00000 0.00000 - C 5.00732 3.83884 10.71061 -0.01145 0.02140 -0.01646 1167.22783 -119.37808 -12.48511 -0.02283 0.00000 0.00000 0.00000 - C 1.42023 -0.20505 -0.51946 -0.03249 0.03085 -0.01891 1002.48056 -38.21205 -512.94417 -0.00975 0.00000 0.00000 0.00000 - C 4.24731 -0.15035 -0.78445 -0.00115 -0.02882 0.00332 83.60392 -123.46153 398.39133 -0.00747 0.00000 0.00000 0.00000 - C 2.06784 1.07588 -0.70165 0.04875 -0.05199 0.00287 -967.35364 934.63521 555.31589 0.00059 0.00000 0.00000 0.00000 - C 3.54355 1.05943 -0.78736 -0.03931 0.01210 0.00602 287.08525 296.36312 -310.48637 -0.00335 0.00000 0.00000 0.00000 - C 7.11538 0.19388 10.81088 0.04259 -0.00466 -0.01604 640.59090 631.31824 -473.50415 -0.00176 0.00000 0.00000 0.00000 - C 1.43829 0.18005 10.41220 0.00445 -0.00267 0.01347 -355.80851 -367.06960 541.17037 -0.00241 0.00000 0.00000 0.00000 - C 7.83846 1.44316 10.75392 0.00508 -0.02938 -0.03761 155.14364 540.62252 -482.86768 -0.00231 0.00000 0.00000 0.00000 - C 0.72031 1.40527 10.40451 -0.00207 0.00625 0.03297 -113.10710 -339.23550 307.51804 -0.01913 0.00000 0.00000 0.00000 - C 1.39589 2.26571 -0.62963 -0.02633 0.02859 0.00688 -699.62277 -523.38372 14.91035 0.00517 0.00000 0.00000 0.00000 - C 4.19765 2.30940 -0.69504 0.06025 -0.02964 -0.00943 -996.22146 181.57692 712.43867 0.00838 0.00000 0.00000 0.00000 - C 2.11411 3.51238 -0.68259 -0.00579 -0.01549 0.00013 -199.17238 438.10418 344.10374 0.00510 0.00000 0.00000 0.00000 - C 3.52392 3.49699 -0.82915 -0.00476 0.04705 0.02218 -596.76044 242.40037 363.99559 0.00413 0.00000 0.00000 0.00000 - C 7.11034 2.64656 10.67571 0.03151 0.00335 0.01587 185.48862 671.01927 563.49798 0.01522 0.00000 0.00000 0.00000 - C 1.44782 2.64359 10.40891 -0.01795 -0.01868 -0.00375 -757.42265 235.67063 -402.80982 0.02315 0.00000 0.00000 0.00000 - C -0.65024 3.86581 10.69402 -0.03232 0.01276 -0.00686 -29.86210 -310.22824 -668.00918 -0.01956 0.00000 0.00000 0.00000 - C 0.76038 3.84536 10.49189 -0.02851 0.03225 0.00862 571.41592 -436.28361 906.00462 0.00819 0.00000 0.00000 0.00000 -32 -time= 920.000 (fs) Energy= -186.52563 (Hartree) Temperature= 417.909 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.65461 -0.15803 -0.63216 0.01291 -0.03372 0.02067 -633.17689 753.88792 -408.42637 -0.00854 0.00000 0.00000 0.00000 - C -0.04535 -0.22048 -0.40543 0.03915 0.01307 0.00038 -1105.20254 -1355.26994 51.98657 -0.00598 0.00000 0.00000 0.00000 - C 6.39360 1.03451 -0.57810 -0.04518 0.02768 0.01359 223.44359 -167.24576 339.08576 0.01140 0.00000 0.00000 0.00000 - C 7.76919 1.01540 -0.45781 0.03242 0.00181 -0.00004 -62.88109 -488.65342 -487.02071 0.01347 0.00000 0.00000 0.00000 - C 2.86811 0.19378 10.53728 -0.00862 0.02299 -0.02645 441.38976 454.13503 -504.20066 0.01116 0.00000 0.00000 0.00000 - C 5.71752 0.18694 10.70792 -0.01053 -0.03334 0.01168 -398.94278 -110.09822 -103.33172 0.00552 0.00000 0.00000 0.00000 - C 3.58480 1.42654 10.43555 -0.02127 0.01136 0.02255 377.65401 -74.15739 -303.87445 -0.01950 0.00000 0.00000 0.00000 - C 4.99240 1.39251 10.61823 -0.00710 -0.00248 -0.00518 708.80600 -813.44368 1372.05811 0.01355 0.00000 0.00000 0.00000 - C 5.67582 2.31009 -0.53542 -0.03403 -0.04219 -0.00750 554.92448 243.66145 -453.72884 -0.01196 0.00000 0.00000 0.00000 - C -0.03663 2.24547 -0.47669 0.00595 0.01299 0.01444 427.36614 -470.78179 -345.42847 -0.01133 0.00000 0.00000 0.00000 - C 6.36256 3.48470 -0.34709 -0.00661 0.04646 -0.03018 79.83034 -658.66725 -75.37886 0.00347 0.00000 0.00000 0.00000 - C 7.78751 3.48735 -0.28846 -0.00330 -0.01781 -0.02313 -414.98480 580.25137 -927.58945 0.00607 0.00000 0.00000 0.00000 - C 2.82946 2.69098 10.42499 0.05051 -0.03332 0.00242 256.24825 177.05088 221.26626 -0.00504 0.00000 0.00000 0.00000 - C 5.70894 2.58559 10.67396 -0.00658 0.04930 0.00594 -411.37533 -877.99103 -242.61853 0.01065 0.00000 0.00000 0.00000 - C 3.56551 3.90637 10.57131 0.02147 -0.02962 0.00047 618.36059 838.03202 9.01991 0.00387 0.00000 0.00000 0.00000 - C 5.01852 3.83853 10.70981 -0.02183 0.01856 -0.01721 1119.90885 -30.91196 -80.51735 -0.02235 0.00000 0.00000 0.00000 - C 1.42891 -0.20416 -0.52537 -0.04833 0.03146 -0.01473 868.14364 89.32116 -591.11262 -0.01182 0.00000 0.00000 0.00000 - C 4.24809 -0.15277 -0.78033 -0.00733 -0.02158 0.00152 78.84208 -242.63641 412.13818 -0.00651 0.00000 0.00000 0.00000 - C 2.06018 1.08307 -0.69598 0.05887 -0.06199 -0.00023 -765.79514 719.67638 567.19829 0.00184 0.00000 0.00000 0.00000 - C 3.54480 1.06289 -0.79021 -0.04397 0.00927 0.00866 124.57301 346.38375 -285.56503 -0.00522 0.00000 0.00000 0.00000 - C 7.12355 0.20000 10.80548 0.03189 -0.00939 -0.01642 816.69290 612.05625 -539.78854 -0.00584 0.00000 0.00000 0.00000 - C 1.43491 0.17627 10.41817 0.01108 0.00083 0.01256 -337.41636 -378.09419 596.87237 -0.00596 0.00000 0.00000 0.00000 - C 7.84022 1.44735 10.74754 0.00453 -0.03011 -0.03451 176.17231 419.15667 -638.32721 0.00139 0.00000 0.00000 0.00000 - C 0.71909 1.40213 10.40895 -0.00090 0.00851 0.03071 -121.67442 -313.37894 443.85524 -0.01723 0.00000 0.00000 0.00000 - C 1.38781 2.26166 -0.62919 -0.02210 0.03946 0.00720 -808.46895 -405.17752 43.40211 0.00768 0.00000 0.00000 0.00000 - C 4.19017 2.30999 -0.68830 0.06684 -0.02607 -0.01147 -747.10830 59.03681 673.46035 0.00688 0.00000 0.00000 0.00000 - C 2.11188 3.51612 -0.67914 -0.00538 -0.02035 -0.00138 -223.10972 374.05824 344.67271 0.00577 0.00000 0.00000 0.00000 - C 3.51776 3.50136 -0.82460 -0.00008 0.04144 0.02253 -616.43755 436.92565 455.71671 0.00475 0.00000 0.00000 0.00000 - C 7.11350 2.65340 10.68200 0.02383 -0.00459 0.01233 315.78352 684.86585 629.12965 0.01441 0.00000 0.00000 0.00000 - C 1.43950 2.64518 10.40473 -0.00172 -0.02507 -0.00152 -831.63279 158.41708 -418.29889 0.02236 0.00000 0.00000 0.00000 - C 7.86812 3.86324 10.68706 -0.02793 0.02086 -0.00381 -163.49586 -257.47932 -696.34625 -0.01898 0.00000 0.00000 0.00000 - C 0.76492 3.84233 10.50131 -0.03649 0.03559 0.00615 453.56305 -302.92968 941.69175 0.01198 0.00000 0.00000 0.00000 -32 -time= 921.000 (fs) Energy= -186.52159 (Hartree) Temperature= 390.501 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.64881 -0.15188 -0.63539 0.01920 -0.04148 0.02334 -579.80419 614.48131 -322.98538 -0.00962 0.00000 0.00000 0.00000 - C -0.05478 -0.23349 -0.40489 0.05169 0.03062 -0.00332 -943.36987 -1301.22394 53.55971 -0.00541 0.00000 0.00000 0.00000 - C 6.39397 1.03398 -0.57415 -0.04567 0.02894 0.01085 36.61637 -52.79568 395.28629 0.01268 0.00000 0.00000 0.00000 - C 7.76990 1.01059 -0.46268 0.03212 0.00177 0.00164 71.14539 -481.17932 -487.18351 0.01133 0.00000 0.00000 0.00000 - C 2.87217 0.19928 10.53114 -0.01272 0.01801 -0.02439 405.73099 549.16784 -613.56380 0.01270 0.00000 0.00000 0.00000 - C 5.71309 0.18446 10.70737 0.00814 -0.03433 0.01343 -442.48287 -247.93723 -55.05839 0.00673 0.00000 0.00000 0.00000 - C 3.58769 1.42627 10.43344 -0.01931 0.01428 0.02422 289.67544 -27.20010 -210.66387 -0.01837 0.00000 0.00000 0.00000 - C 4.99919 1.38427 10.63174 -0.01816 0.00362 -0.01011 679.41676 -823.70909 1350.62743 0.01557 0.00000 0.00000 0.00000 - C 5.67997 2.31078 -0.54027 -0.03975 -0.04484 -0.00570 414.19217 69.20580 -484.75423 -0.01119 0.00000 0.00000 0.00000 - C -0.03211 2.24130 -0.47955 -0.00528 0.01497 0.01455 451.95296 -417.08056 -285.73630 -0.01381 0.00000 0.00000 0.00000 - C 6.36309 3.48003 -0.34909 -0.00969 0.05494 -0.03167 52.47294 -466.55863 -200.16184 0.00263 0.00000 0.00000 0.00000 - C 7.78322 3.49241 -0.29869 -0.00273 -0.03498 -0.02026 -428.65574 506.59620 -1023.24333 0.00982 0.00000 0.00000 0.00000 - C 2.83411 2.69137 10.42731 0.04400 -0.02985 0.00133 465.05431 39.26836 231.25747 -0.00979 0.00000 0.00000 0.00000 - C 5.70455 2.57885 10.67177 0.00602 0.05483 0.00886 -438.59902 -674.17718 -218.05878 0.00787 0.00000 0.00000 0.00000 - C 3.57258 3.91353 10.57141 0.01861 -0.03550 -0.00023 707.10919 715.58124 10.94118 0.00304 0.00000 0.00000 0.00000 - C 5.02882 3.83899 10.70829 -0.03141 0.01476 -0.01758 1029.62557 45.81686 -151.68185 -0.02043 0.00000 0.00000 0.00000 - C 1.43559 -0.20196 -0.53189 -0.06015 0.02968 -0.01074 668.28246 219.38634 -652.01922 -0.01294 0.00000 0.00000 0.00000 - C 4.24858 -0.15609 -0.77614 -0.01363 -0.01315 -0.00008 48.52838 -331.86421 418.41516 -0.00521 0.00000 0.00000 0.00000 - C 2.05496 1.08771 -0.69032 0.06452 -0.06660 -0.00297 -522.41734 463.39130 566.24365 0.00239 0.00000 0.00000 0.00000 - C 3.54423 1.06674 -0.79271 -0.04552 0.00516 0.01113 -57.25007 384.72425 -249.76628 -0.00667 0.00000 0.00000 0.00000 - C 7.13303 0.20573 10.79941 0.01905 -0.01420 -0.01665 948.51266 573.23229 -607.66318 -0.00981 0.00000 0.00000 0.00000 - C 1.43200 0.17252 10.42466 0.01688 0.00479 0.01145 -291.63093 -374.65678 648.79427 -0.00905 0.00000 0.00000 0.00000 - C 7.84217 1.45030 10.73973 0.00372 -0.02932 -0.03085 194.87854 294.67787 -780.99629 0.00512 0.00000 0.00000 0.00000 - C 0.71784 1.39935 10.41466 0.00098 0.01015 0.02786 -125.39791 -278.20223 570.82247 -0.01452 0.00000 0.00000 0.00000 - C 1.37881 2.25924 -0.62846 -0.01445 0.04601 0.00715 -899.84992 -242.01018 73.16522 0.00968 0.00000 0.00000 0.00000 - C 4.18547 2.30950 -0.68204 0.06915 -0.02028 -0.01362 -470.77455 -48.73684 626.03269 0.00499 0.00000 0.00000 0.00000 - C 2.10942 3.51902 -0.67575 -0.00563 -0.02315 -0.00257 -245.36983 289.93025 338.96502 0.00636 0.00000 0.00000 0.00000 - C 3.51159 3.50744 -0.81911 0.00572 0.03236 0.02280 -616.80104 608.24394 548.88284 0.00497 0.00000 0.00000 0.00000 - C 7.11764 2.66006 10.68880 0.01462 -0.01286 0.00860 414.29005 665.86738 680.12051 0.01287 0.00000 0.00000 0.00000 - C 1.43111 2.64572 10.40048 0.01413 -0.02904 0.00101 -838.75062 54.76220 -424.59601 0.02021 0.00000 0.00000 0.00000 - C 7.86533 3.86153 10.67994 -0.02188 0.02823 -0.00075 -279.01391 -171.23594 -712.11468 -0.01731 0.00000 0.00000 0.00000 - C 0.76794 3.84077 10.51098 -0.04239 0.03643 0.00340 302.68365 -155.76552 967.13304 0.01519 0.00000 0.00000 0.00000 -32 -time= 922.000 (fs) Energy= -186.51873 (Hartree) Temperature= 366.887 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.64381 -0.14745 -0.63765 0.02406 -0.04676 0.02527 -500.43904 442.97978 -226.50027 -0.01006 0.00000 0.00000 0.00000 - C -0.06208 -0.24523 -0.40450 0.06134 0.04711 -0.00684 -729.66121 -1174.60219 39.80541 -0.00437 0.00000 0.00000 0.00000 - C 6.39244 1.03465 -0.56974 -0.04269 0.02805 0.00820 -152.24754 66.86454 440.11894 0.01334 0.00000 0.00000 0.00000 - C 7.77194 1.00585 -0.46749 0.02879 0.00213 0.00329 203.94144 -473.85280 -480.42880 0.00832 0.00000 0.00000 0.00000 - C 2.87570 0.20551 10.52400 -0.01573 0.01077 -0.02174 353.13552 623.65386 -714.42750 0.01341 0.00000 0.00000 0.00000 - C 5.70900 0.18056 10.70738 0.02554 -0.03269 0.01459 -408.86495 -389.87690 0.45462 0.00764 0.00000 0.00000 0.00000 - C 3.58979 1.42659 10.43234 -0.01610 0.01619 0.02548 209.80006 31.82621 -110.55020 -0.01594 0.00000 0.00000 0.00000 - C 5.00523 1.37619 10.64483 -0.02734 0.01048 -0.01451 604.31225 -808.73187 1308.79674 0.01641 0.00000 0.00000 0.00000 - C 5.68246 2.30962 -0.54535 -0.04325 -0.04402 -0.00353 249.80976 -116.18076 -508.33702 -0.00999 0.00000 0.00000 0.00000 - C -0.02781 2.23775 -0.48180 -0.01669 0.01600 0.01426 430.09897 -355.18921 -225.57385 -0.01469 0.00000 0.00000 0.00000 - C 6.36321 3.47764 -0.35240 -0.01282 0.05911 -0.03295 12.40882 -239.38540 -331.13427 0.00116 0.00000 0.00000 0.00000 - C 7.77882 3.49603 -0.30976 -0.00257 -0.04941 -0.01726 -439.95556 361.99157 -1107.02520 0.01294 0.00000 0.00000 0.00000 - C 2.84058 2.69053 10.42967 0.03584 -0.02543 0.00025 646.96224 -84.13164 236.74867 -0.01377 0.00000 0.00000 0.00000 - C 5.70041 2.57437 10.66996 0.01757 0.05720 0.01149 -413.73839 -447.45563 -181.44979 0.00480 0.00000 0.00000 0.00000 - C 3.58042 3.91922 10.57151 0.01425 -0.03880 -0.00122 784.02341 568.80535 9.95791 0.00160 0.00000 0.00000 0.00000 - C 5.03781 3.84005 10.70605 -0.03963 0.01019 -0.01745 899.72036 106.83537 -224.37087 -0.01721 0.00000 0.00000 0.00000 - C 1.43979 -0.19854 -0.53885 -0.06779 0.02542 -0.00705 419.55267 342.09097 -696.44269 -0.01302 0.00000 0.00000 0.00000 - C 4.24850 -0.15995 -0.77196 -0.01934 -0.00405 -0.00145 -7.84253 -386.21817 418.06654 -0.00360 0.00000 0.00000 0.00000 - C 2.05240 1.08959 -0.68478 0.06533 -0.06513 -0.00535 -255.66156 188.02635 553.94499 0.00215 0.00000 0.00000 0.00000 - C 3.54177 1.07080 -0.79475 -0.04411 0.00023 0.01343 -245.47887 406.05978 -203.75536 -0.00759 0.00000 0.00000 0.00000 - C 7.14330 0.21088 10.79264 0.00530 -0.01889 -0.01655 1027.24566 514.51352 -676.49800 -0.01332 0.00000 0.00000 0.00000 - C 1.42978 0.16897 10.43162 0.02158 0.00897 0.01013 -221.86916 -354.85698 696.10293 -0.01149 0.00000 0.00000 0.00000 - C 7.84427 1.45203 10.73064 0.00258 -0.02709 -0.02667 210.23126 173.44443 -908.55185 0.00861 0.00000 0.00000 0.00000 - C 0.71663 1.39699 10.42152 0.00356 0.01115 0.02452 -121.37664 -236.22557 685.97856 -0.01114 0.00000 0.00000 0.00000 - C 1.36921 2.25872 -0.62743 -0.00327 0.04750 0.00672 -959.62607 -51.79549 102.71947 0.01100 0.00000 0.00000 0.00000 - C 4.18362 2.30817 -0.67634 0.06760 -0.01322 -0.01570 -184.90159 -132.59945 569.70885 0.00277 0.00000 0.00000 0.00000 - C 2.10674 3.52096 -0.67247 -0.00656 -0.02374 -0.00338 -268.65434 194.23072 328.34353 0.00675 0.00000 0.00000 0.00000 - C 3.50566 3.51486 -0.81268 0.01193 0.02076 0.02293 -593.18938 742.04774 643.14604 0.00491 0.00000 0.00000 0.00000 - C 7.12239 2.66619 10.69596 0.00489 -0.02079 0.00475 474.72196 612.70888 715.66432 0.01069 0.00000 0.00000 0.00000 - C 1.42331 2.64507 10.39628 0.02813 -0.02996 0.00387 -780.34656 -65.30228 -420.44164 0.01678 0.00000 0.00000 0.00000 - C 7.86164 3.86098 10.67279 -0.01473 0.03437 0.00224 -369.50757 -54.51805 -715.23880 -0.01465 0.00000 0.00000 0.00000 - C 0.76922 3.84072 10.52079 -0.04550 0.03442 0.00034 127.39658 -5.15668 981.16860 0.01756 0.00000 0.00000 0.00000 -32 -time= 923.000 (fs) Energy= -186.51797 (Hartree) Temperature= 354.409 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63980 -0.14496 -0.63887 0.02726 -0.04942 0.02644 -400.98369 249.65203 -122.02887 -0.01000 0.00000 0.00000 0.00000 - C -0.06684 -0.25503 -0.40438 0.06738 0.06051 -0.01001 -476.08468 -979.83303 11.50313 -0.00317 0.00000 0.00000 0.00000 - C 6.38916 1.03648 -0.56500 -0.03673 0.02486 0.00574 -328.78709 182.83928 474.01753 0.01341 0.00000 0.00000 0.00000 - C 7.77517 1.00120 -0.47215 0.02281 0.00299 0.00487 322.97266 -465.06799 -466.82750 0.00493 0.00000 0.00000 0.00000 - C 2.87858 0.21219 10.51596 -0.01749 0.00180 -0.01857 288.07855 668.17577 -804.30759 0.01322 0.00000 0.00000 0.00000 - C 5.70597 0.17531 10.70799 0.04019 -0.02809 0.01508 -303.30267 -525.05695 60.74361 0.00818 0.00000 0.00000 0.00000 - C 3.59122 1.42758 10.43228 -0.01205 0.01684 0.02633 143.20296 98.74640 -5.21217 -0.01227 0.00000 0.00000 0.00000 - C 5.01015 1.36853 10.65732 -0.03364 0.01755 -0.01827 491.24907 -765.42332 1248.80014 0.01591 0.00000 0.00000 0.00000 - C 5.68317 2.30664 -0.55058 -0.04452 -0.03958 -0.00103 70.96254 -298.19089 -522.94598 -0.00847 0.00000 0.00000 0.00000 - C -0.02419 2.23485 -0.48347 -0.02753 0.01618 0.01357 361.08035 -289.05258 -166.63185 -0.01390 0.00000 0.00000 0.00000 - C 6.36281 3.47769 -0.35708 -0.01596 0.05878 -0.03400 -40.61308 4.98658 -467.39848 -0.00070 0.00000 0.00000 0.00000 - C 7.77432 3.49761 -0.32155 -0.00218 -0.05933 -0.01436 -450.61235 157.70112 -1178.39464 0.01509 0.00000 0.00000 0.00000 - C 2.84853 2.68864 10.43205 0.02671 -0.02022 -0.00075 795.12157 -189.27808 237.75919 -0.01674 0.00000 0.00000 0.00000 - C 5.69700 2.57226 10.66862 0.02708 0.05613 0.01381 -341.12357 -210.94266 -133.94286 0.00169 0.00000 0.00000 0.00000 - C 3.58885 3.92330 10.57156 0.00851 -0.03958 -0.00247 842.90253 408.36964 4.88633 -0.00034 0.00000 0.00000 0.00000 - C 5.04517 3.84154 10.70308 -0.04595 0.00506 -0.01688 735.85974 148.95084 -296.52621 -0.01284 0.00000 0.00000 0.00000 - C 1.44118 -0.19407 -0.54611 -0.07136 0.01879 -0.00372 139.25640 447.19075 -725.61255 -0.01211 0.00000 0.00000 0.00000 - C 4.24762 -0.16398 -0.76784 -0.02378 0.00511 -0.00249 -87.81775 -402.97150 412.06681 -0.00179 0.00000 0.00000 0.00000 - C 2.05254 1.08877 -0.67946 0.06133 -0.05783 -0.00726 14.41436 -81.25166 531.81443 0.00130 0.00000 0.00000 0.00000 - C 3.53749 1.07487 -0.79623 -0.03993 -0.00494 0.01549 -427.89189 407.00399 -148.25889 -0.00798 0.00000 0.00000 0.00000 - C 7.15380 0.21524 10.78519 -0.00842 -0.02314 -0.01611 1049.14252 436.39928 -744.91931 -0.01598 0.00000 0.00000 0.00000 - C 1.42845 0.16579 10.43900 0.02494 0.01302 0.00868 -132.65358 -317.78623 737.97380 -0.01314 0.00000 0.00000 0.00000 - C 7.84648 1.45264 10.72045 0.00108 -0.02360 -0.02213 220.88262 61.42879 -1018.83455 0.01163 0.00000 0.00000 0.00000 - C 0.71556 1.39509 10.42939 0.00685 0.01154 0.02071 -106.66050 -190.14062 787.33267 -0.00725 0.00000 0.00000 0.00000 - C 1.35948 2.26017 -0.62613 0.01070 0.04413 0.00606 -973.17504 144.58252 130.49343 0.01150 0.00000 0.00000 0.00000 - C 4.18456 2.30630 -0.67130 0.06267 -0.00593 -0.01759 94.55659 -187.24765 504.77190 0.00036 0.00000 0.00000 0.00000 - C 2.10378 3.52192 -0.66933 -0.00804 -0.02210 -0.00388 -295.77938 96.06257 314.34280 0.00683 0.00000 0.00000 0.00000 - C 3.50022 3.52314 -0.80530 0.01782 0.00767 0.02278 -543.86887 827.86539 737.94002 0.00469 0.00000 0.00000 0.00000 - C 7.12734 2.67146 10.70331 -0.00426 -0.02774 0.00089 494.93268 526.73105 735.29097 0.00799 0.00000 0.00000 0.00000 - C 1.41667 2.64318 10.39224 0.03921 -0.02752 0.00709 -664.06924 -189.15563 -404.46121 0.01223 0.00000 0.00000 0.00000 - C 7.85733 3.86186 10.66573 -0.00712 0.03846 0.00510 -430.44549 87.57704 -705.99674 -0.01116 0.00000 0.00000 0.00000 - C 0.76861 3.84209 10.53061 -0.04543 0.02953 -0.00309 -60.74627 137.13574 982.56265 0.01889 0.00000 0.00000 0.00000 -32 -time= 924.000 (fs) Energy= -186.51969 (Hartree) Temperature= 357.525 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63691 -0.14450 -0.63900 0.02850 -0.04939 0.02682 -288.29788 45.32339 -12.73516 -0.00958 0.00000 0.00000 0.00000 - C -0.06882 -0.26233 -0.40468 0.06921 0.06904 -0.01264 -197.50673 -729.63288 -29.88352 -0.00209 0.00000 0.00000 0.00000 - C 6.38435 1.03933 -0.56003 -0.02847 0.01942 0.00341 -480.66120 285.65078 497.75019 0.01294 0.00000 0.00000 0.00000 - C 7.77934 0.99667 -0.47662 0.01479 0.00447 0.00636 417.27536 -452.68440 -446.70941 0.00165 0.00000 0.00000 0.00000 - C 2.88074 0.21895 10.50715 -0.01793 -0.00819 -0.01492 215.73352 675.62815 -881.07711 0.01209 0.00000 0.00000 0.00000 - C 5.70460 0.16890 10.70922 0.05091 -0.02053 0.01490 -137.16002 -641.17527 123.06998 0.00824 0.00000 0.00000 0.00000 - C 3.59216 1.42926 10.43332 -0.00752 0.01604 0.02674 93.35888 168.39628 103.66092 -0.00751 0.00000 0.00000 0.00000 - C 5.01367 1.36160 10.66905 -0.03653 0.02418 -0.02132 352.13338 -692.86136 1173.24878 0.01401 0.00000 0.00000 0.00000 - C 5.68204 2.30202 -0.55586 -0.04366 -0.03176 0.00165 -113.11002 -461.82834 -527.19310 -0.00668 0.00000 0.00000 0.00000 - C -0.02172 2.23263 -0.48457 -0.03694 0.01563 0.01248 247.24309 -222.14247 -110.52156 -0.01157 0.00000 0.00000 0.00000 - C 6.36174 3.48017 -0.36316 -0.01889 0.05427 -0.03478 -106.61710 248.04099 -607.99184 -0.00266 0.00000 0.00000 0.00000 - C 7.76972 3.49674 -0.33393 -0.00084 -0.06329 -0.01165 -459.65483 -87.57269 -1237.78249 0.01600 0.00000 0.00000 0.00000 - C 2.85759 2.68591 10.43440 0.01718 -0.01437 -0.00164 905.53407 -272.87697 234.63909 -0.01863 0.00000 0.00000 0.00000 - C 5.69471 2.57247 10.66785 0.03399 0.05165 0.01579 -229.17690 21.12317 -76.85548 -0.00120 0.00000 0.00000 0.00000 - C 3.59763 3.92575 10.57151 0.00159 -0.03815 -0.00401 878.06481 244.71969 -5.34770 -0.00262 0.00000 0.00000 0.00000 - C 5.05063 3.84324 10.69942 -0.04988 -0.00018 -0.01587 545.83974 169.87021 -366.30808 -0.00759 0.00000 0.00000 0.00000 - C 1.43962 -0.18882 -0.55352 -0.07103 0.01030 -0.00076 -155.80598 524.89635 -740.99847 -0.01036 0.00000 0.00000 0.00000 - C 4.24576 -0.16780 -0.76382 -0.02642 0.01379 -0.00320 -186.16198 -381.84771 401.75603 0.00007 0.00000 0.00000 0.00000 - C 2.05522 1.08557 -0.67444 0.05306 -0.04589 -0.00875 267.97365 -320.34019 501.79858 0.00014 0.00000 0.00000 0.00000 - C 3.53156 1.07873 -0.79707 -0.03309 -0.00978 0.01730 -592.99334 386.57654 -84.20852 -0.00789 0.00000 0.00000 0.00000 - C 7.16394 0.21865 10.77708 -0.02131 -0.02653 -0.01531 1014.32215 340.71895 -811.51481 -0.01748 0.00000 0.00000 0.00000 - C 1.42816 0.16315 10.44674 0.02676 0.01660 0.00711 -29.57255 -263.95873 773.87444 -0.01392 0.00000 0.00000 0.00000 - C 7.84873 1.45228 10.70935 -0.00076 -0.01919 -0.01734 225.33771 -36.12928 -1110.33375 0.01398 0.00000 0.00000 0.00000 - C 0.71478 1.39366 10.43812 0.01070 0.01142 0.01667 -78.34439 -142.42017 872.95786 -0.00303 0.00000 0.00000 0.00000 - C 1.35019 2.26344 -0.62457 0.02600 0.03690 0.00526 -928.94647 327.04106 155.53964 0.01117 0.00000 0.00000 0.00000 - C 4.18810 2.30418 -0.66698 0.05477 0.00067 -0.01917 353.63470 -211.75233 432.04753 -0.00210 0.00000 0.00000 0.00000 - C 2.10049 3.52197 -0.66634 -0.00969 -0.01858 -0.00409 -329.05508 4.70889 298.31499 0.00652 0.00000 0.00000 0.00000 - C 3.49552 3.53174 -0.79698 0.02266 -0.00578 0.02226 -470.20552 859.59130 832.13852 0.00443 0.00000 0.00000 0.00000 - C 7.13211 2.67558 10.71070 -0.01215 -0.03293 -0.00298 477.30955 412.04968 738.94912 0.00485 0.00000 0.00000 0.00000 - C 1.41165 2.64015 10.38848 0.04695 -0.02202 0.01061 -501.96737 -302.93782 -375.14288 0.00678 0.00000 0.00000 0.00000 - C 7.85274 3.86432 10.65888 0.00030 0.03984 0.00777 -459.91038 246.60409 -684.91843 -0.00707 0.00000 0.00000 0.00000 - C 0.76613 3.84468 10.54031 -0.04212 0.02235 -0.00684 -248.61287 259.22109 969.77667 0.01909 0.00000 0.00000 0.00000 -32 -time= 925.000 (fs) Energy= -186.52364 (Hartree) Temperature= 376.655 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63521 -0.14609 -0.63802 0.02762 -0.04656 0.02644 -170.46766 -158.87538 98.17247 -0.00891 0.00000 0.00000 0.00000 - C -0.06793 -0.26677 -0.40550 0.06639 0.07158 -0.01481 88.61191 -444.18331 -82.13194 -0.00134 0.00000 0.00000 0.00000 - C 6.37837 1.04299 -0.55491 -0.01876 0.01182 0.00124 -598.37840 365.92482 511.88027 0.01192 0.00000 0.00000 0.00000 - C 7.78412 0.99233 -0.48083 0.00553 0.00661 0.00779 478.39380 -434.19575 -420.37853 -0.00111 0.00000 0.00000 0.00000 - C 2.88216 0.22537 10.49772 -0.01707 -0.01819 -0.01094 141.59078 641.74922 -942.74366 0.01009 0.00000 0.00000 0.00000 - C 5.70533 0.16164 10.71106 0.05702 -0.01050 0.01410 73.31232 -726.06723 184.71053 0.00770 0.00000 0.00000 0.00000 - C 3.59278 1.43161 10.43546 -0.00285 0.01358 0.02669 62.24218 234.71176 214.24846 -0.00194 0.00000 0.00000 0.00000 - C 5.01568 1.35568 10.67990 -0.03579 0.02974 -0.02374 201.06735 -592.87641 1085.10086 0.01084 0.00000 0.00000 0.00000 - C 5.67911 2.29609 -0.56106 -0.04088 -0.02126 0.00432 -293.62870 -593.12436 -520.37208 -0.00465 0.00000 0.00000 0.00000 - C -0.02078 2.23106 -0.48516 -0.04390 0.01442 0.01096 94.50026 -157.50803 -58.92398 -0.00807 0.00000 0.00000 0.00000 - C 6.35989 3.48489 -0.37067 -0.02108 0.04603 -0.03513 -184.73863 472.41064 -751.78669 -0.00438 0.00000 0.00000 0.00000 - C 7.76509 3.49324 -0.34678 0.00179 -0.06057 -0.00916 -463.14524 -349.23125 -1285.93609 0.01552 0.00000 0.00000 0.00000 - C 2.86736 2.68259 10.43668 0.00763 -0.00806 -0.00234 976.56245 -332.27692 227.88363 -0.01943 0.00000 0.00000 0.00000 - C 5.69382 2.57482 10.66774 0.03797 0.04420 0.01738 -88.64222 234.66773 -11.54402 -0.00361 0.00000 0.00000 0.00000 - C 3.60648 3.92662 10.57129 -0.00619 -0.03494 -0.00578 884.61600 86.98497 -21.92311 -0.00499 0.00000 0.00000 0.00000 - C 5.05403 3.84493 10.69510 -0.05108 -0.00501 -0.01445 339.57314 169.13278 -431.89803 -0.00179 0.00000 0.00000 0.00000 - C 1.43513 -0.18314 -0.56096 -0.06705 0.00069 0.00181 -449.49021 567.46601 -744.12032 -0.00798 0.00000 0.00000 0.00000 - C 4.24281 -0.17105 -0.75994 -0.02694 0.02146 -0.00350 -295.42819 -324.83790 388.55391 0.00181 0.00000 0.00000 0.00000 - C 2.06010 1.08047 -0.66979 0.04136 -0.03105 -0.00981 487.34087 -510.08772 465.63262 -0.00095 0.00000 0.00000 0.00000 - C 3.52427 1.08219 -0.79720 -0.02381 -0.01390 0.01879 -729.82513 346.12956 -12.67612 -0.00740 0.00000 0.00000 0.00000 - C 7.17320 0.22096 10.76833 -0.03279 -0.02866 -0.01416 926.18277 231.02552 -874.81409 -0.01758 0.00000 0.00000 0.00000 - C 1.42897 0.16120 10.45477 0.02699 0.01929 0.00548 81.03836 -195.34186 803.30516 -0.01386 0.00000 0.00000 0.00000 - C 7.85096 1.45113 10.69753 -0.00287 -0.01420 -0.01239 222.18114 -115.45942 -1181.99813 0.01555 0.00000 0.00000 0.00000 - C 0.71444 1.39271 10.44754 0.01487 0.01090 0.01248 -34.10727 -95.21334 941.87816 0.00135 0.00000 0.00000 0.00000 - C 1.34198 2.26823 -0.62280 0.04066 0.02713 0.00453 -821.46010 479.60207 177.32428 0.01007 0.00000 0.00000 0.00000 - C 4.19390 2.30209 -0.66345 0.04421 0.00587 -0.02035 580.07243 -208.99424 352.79029 -0.00448 0.00000 0.00000 0.00000 - C 2.09680 3.52125 -0.66353 -0.01112 -0.01363 -0.00415 -369.13849 -72.12820 281.43383 0.00581 0.00000 0.00000 0.00000 - C 3.49175 3.54009 -0.78773 0.02594 -0.01859 0.02130 -376.53995 835.70413 924.19876 0.00416 0.00000 0.00000 0.00000 - C 7.13638 2.67834 10.71797 -0.01809 -0.03582 -0.00685 427.05398 275.88989 726.64052 0.00135 0.00000 0.00000 0.00000 - C 1.40857 2.63621 10.38517 0.05129 -0.01407 0.01439 -307.85870 -393.96108 -331.24204 0.00077 0.00000 0.00000 0.00000 - C 7.84815 3.86844 10.65235 0.00696 0.03785 0.01021 -458.70132 411.31421 -652.78855 -0.00264 0.00000 0.00000 0.00000 - C 0.76190 3.84820 10.54973 -0.03581 0.01378 -0.01083 -422.78953 351.64909 941.52366 0.01817 0.00000 0.00000 0.00000 -32 -time= 926.000 (fs) Energy= -186.52898 (Hartree) Temperature= 408.078 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63465 -0.14961 -0.63594 0.02453 -0.04088 0.02524 -56.29464 -351.38953 207.56881 -0.00805 0.00000 0.00000 0.00000 - C -0.06430 -0.26825 -0.40693 0.05899 0.06803 -0.01648 363.10479 -148.22495 -143.28607 -0.00094 0.00000 0.00000 0.00000 - C 6.37161 1.04714 -0.54974 -0.00845 0.00254 -0.00079 -675.94548 414.81750 517.05040 0.01031 0.00000 0.00000 0.00000 - C 7.78914 0.98826 -0.48471 -0.00424 0.00938 0.00911 501.22440 -406.85310 -388.11779 -0.00313 0.00000 0.00000 0.00000 - C 2.88287 0.23103 10.48784 -0.01495 -0.02731 -0.00667 70.99533 566.55644 -987.90863 0.00734 0.00000 0.00000 0.00000 - C 5.70842 0.15394 10.71349 0.05818 0.00115 0.01273 309.02684 -769.46845 243.07764 0.00650 0.00000 0.00000 0.00000 - C 3.59328 1.43452 10.43871 0.00160 0.00943 0.02616 50.42532 290.86034 324.65296 0.00409 0.00000 0.00000 0.00000 - C 5.01621 1.35098 10.68977 -0.03160 0.03377 -0.02543 53.06390 -469.90418 987.02517 0.00666 0.00000 0.00000 0.00000 - C 5.67448 2.28928 -0.56608 -0.03635 -0.00905 0.00682 -462.64612 -681.00694 -502.44413 -0.00239 0.00000 0.00000 0.00000 - C -0.02165 2.23008 -0.48530 -0.04737 0.01266 0.00900 -87.04034 -97.86503 -13.56602 -0.00389 0.00000 0.00000 0.00000 - C 6.35717 3.49152 -0.37964 -0.02194 0.03469 -0.03485 -271.91841 662.71240 -896.95557 -0.00560 0.00000 0.00000 0.00000 - C 7.76053 3.48725 -0.36002 0.00549 -0.05146 -0.00683 -455.76021 -599.63525 -1323.76712 0.01370 0.00000 0.00000 0.00000 - C 2.87744 2.67893 10.43886 -0.00167 -0.00151 -0.00285 1008.07143 -365.58809 218.27572 -0.01924 0.00000 0.00000 0.00000 - C 5.69451 2.57900 10.66834 0.03897 0.03452 0.01857 68.31033 417.40512 60.37605 -0.00534 0.00000 0.00000 0.00000 - C 3.61507 3.92604 10.57083 -0.01445 -0.03046 -0.00772 858.99688 -57.45719 -45.77274 -0.00719 0.00000 0.00000 0.00000 - C 5.05531 3.84642 10.69018 -0.04921 -0.00891 -0.01264 128.34523 148.43798 -491.56225 0.00416 0.00000 0.00000 0.00000 - C 1.42786 -0.17744 -0.56832 -0.05957 -0.00904 0.00402 -726.73380 570.31272 -736.58698 -0.00521 0.00000 0.00000 0.00000 - C 4.23874 -0.17341 -0.75620 -0.02532 0.02764 -0.00341 -406.81947 -236.09381 374.14725 0.00324 0.00000 0.00000 0.00000 - C 2.06668 1.07409 -0.66554 0.02707 -0.01517 -0.01045 658.32884 -638.45021 425.11576 -0.00171 0.00000 0.00000 0.00000 - C 3.51598 1.08508 -0.79655 -0.01238 -0.01699 0.01989 -828.30036 288.68576 65.08097 -0.00659 0.00000 0.00000 0.00000 - C 7.18111 0.22208 10.75900 -0.04237 -0.02909 -0.01274 790.60163 112.55232 -933.28058 -0.01619 0.00000 0.00000 0.00000 - C 1.43089 0.16004 10.46303 0.02563 0.02085 0.00386 192.63240 -115.59376 826.03957 -0.01303 0.00000 0.00000 0.00000 - C 7.85306 1.44939 10.68520 -0.00509 -0.00914 -0.00737 210.30006 -174.17713 -1233.17326 0.01625 0.00000 0.00000 0.00000 - C 0.71471 1.39221 10.45747 0.01901 0.01016 0.00835 27.36900 -50.16160 993.54138 0.00572 0.00000 0.00000 0.00000 - C 1.33544 2.27415 -0.62084 0.05253 0.01613 0.00403 -653.38670 591.76965 196.10062 0.00827 0.00000 0.00000 0.00000 - C 4.20153 2.30025 -0.66076 0.03129 0.00942 -0.02109 762.86125 -184.71600 268.69881 -0.00660 0.00000 0.00000 0.00000 - C 2.09265 3.51997 -0.66089 -0.01185 -0.00784 -0.00415 -415.12731 -128.49067 264.32834 0.00477 0.00000 0.00000 0.00000 - C 3.48906 3.54768 -0.77761 0.02743 -0.03003 0.01988 -269.31445 758.84265 1012.32749 0.00384 0.00000 0.00000 0.00000 - C 7.13991 2.67962 10.72495 -0.02175 -0.03604 -0.01066 352.23179 127.80993 698.36906 -0.00235 0.00000 0.00000 0.00000 - C 1.40761 2.63169 10.38246 0.05252 -0.00469 0.01825 -95.80335 -452.13558 -271.67361 -0.00543 0.00000 0.00000 0.00000 - C 7.84385 3.87412 10.64625 0.01240 0.03222 0.01243 -429.93526 567.80100 -610.50470 0.00182 0.00000 0.00000 0.00000 - C 0.75619 3.85228 10.55870 -0.02698 0.00496 -0.01490 -570.86352 408.64766 896.82347 0.01623 0.00000 0.00000 0.00000 -32 -time= 927.000 (fs) Energy= -186.53448 (Hartree) Temperature= 444.820 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63510 -0.15481 -0.63282 0.01932 -0.03232 0.02328 45.11560 -520.39913 312.02370 -0.00697 0.00000 0.00000 0.00000 - C -0.05823 -0.26692 -0.40905 0.04737 0.05941 -0.01770 606.98448 133.07459 -211.33324 -0.00082 0.00000 0.00000 0.00000 - C 6.36450 1.05139 -0.54460 0.00168 -0.00775 -0.00260 -710.89007 425.30768 513.87641 0.00807 0.00000 0.00000 0.00000 - C 7.79397 0.98458 -0.48821 -0.01380 0.01268 0.01030 483.69869 -368.06620 -350.36725 -0.00435 0.00000 0.00000 0.00000 - C 2.88296 0.23557 10.47769 -0.01176 -0.03481 -0.00222 9.15900 453.65690 -1015.38010 0.00405 0.00000 0.00000 0.00000 - C 5.71392 0.14630 10.71645 0.05431 0.01317 0.01087 549.54988 -764.72024 295.79833 0.00465 0.00000 0.00000 0.00000 - C 3.59385 1.43782 10.44304 0.00548 0.00369 0.02519 57.03415 329.84295 432.90489 0.01013 0.00000 0.00000 0.00000 - C 5.01543 1.34767 10.69859 -0.02453 0.03605 -0.02648 -77.61574 -330.27433 881.96012 0.00182 0.00000 0.00000 0.00000 - C 5.66835 2.28210 -0.57083 -0.03008 0.00375 0.00896 -612.96720 -718.41447 -474.15626 0.00005 0.00000 0.00000 0.00000 - C -0.02448 2.22962 -0.48506 -0.04659 0.01043 0.00665 -282.89213 -45.50043 23.75236 0.00045 0.00000 0.00000 0.00000 - C 6.35355 3.49958 -0.39005 -0.02093 0.02098 -0.03377 -362.65981 806.15908 -1040.95408 -0.00619 0.00000 0.00000 0.00000 - C 7.75620 3.47912 -0.37354 0.00960 -0.03724 -0.00456 -433.06107 -812.41108 -1351.93353 0.01072 0.00000 0.00000 0.00000 - C 2.88745 2.67521 10.44093 -0.01049 0.00495 -0.00315 1001.13646 -371.81686 206.56715 -0.01819 0.00000 0.00000 0.00000 - C 5.69680 2.58460 10.66971 0.03712 0.02352 0.01930 229.43669 560.15105 137.24778 -0.00621 0.00000 0.00000 0.00000 - C 3.62306 3.92421 10.57006 -0.02284 -0.02519 -0.00976 799.25390 -183.38284 -77.61564 -0.00900 0.00000 0.00000 0.00000 - C 5.05456 3.84753 10.68475 -0.04414 -0.01131 -0.01046 -75.12201 111.60788 -543.73604 0.00983 0.00000 0.00000 0.00000 - C 1.41813 -0.17211 -0.57552 -0.04869 -0.01780 0.00578 -973.04370 532.95871 -719.87659 -0.00226 0.00000 0.00000 0.00000 - C 4.23362 -0.17463 -0.75260 -0.02173 0.03182 -0.00290 -511.52316 -121.81676 360.15372 0.00418 0.00000 0.00000 0.00000 - C 2.07438 1.06707 -0.66172 0.01106 0.00001 -0.01065 770.21994 -701.17668 382.00443 -0.00204 0.00000 0.00000 0.00000 - C 3.50719 1.08727 -0.79508 0.00074 -0.01888 0.02056 -879.48146 218.46527 147.41798 -0.00548 0.00000 0.00000 0.00000 - C 7.18726 0.22201 10.74914 -0.04967 -0.02755 -0.01107 615.41284 -7.71249 -985.86344 -0.01334 0.00000 0.00000 0.00000 - C 1.43388 0.15975 10.47146 0.02279 0.02104 0.00222 298.57441 -29.38734 842.09266 -0.01156 0.00000 0.00000 0.00000 - C 7.85495 1.44727 10.67256 -0.00717 -0.00437 -0.00241 189.24996 -211.97659 -1263.56311 0.01602 0.00000 0.00000 0.00000 - C 0.71577 1.39213 10.46775 0.02266 0.00933 0.00438 105.94643 -8.16699 1028.13687 0.00987 0.00000 0.00000 0.00000 - C 1.33108 2.28074 -0.61871 0.05999 0.00490 0.00380 -436.21669 658.46452 212.85187 0.00592 0.00000 0.00000 0.00000 - C 4.21045 2.29879 -0.65895 0.01629 0.01132 -0.02133 892.21741 -145.75842 181.57840 -0.00828 0.00000 0.00000 0.00000 - C 2.08801 3.51836 -0.65841 -0.01146 -0.00180 -0.00410 -464.11819 -160.90404 247.27301 0.00359 0.00000 0.00000 0.00000 - C 3.48750 3.55403 -0.76666 0.02710 -0.03934 0.01799 -155.93563 634.70920 1094.62761 0.00338 0.00000 0.00000 0.00000 - C 7.14253 2.67940 10.73149 -0.02302 -0.03363 -0.01439 262.28746 -21.20911 654.38734 -0.00608 0.00000 0.00000 0.00000 - C 1.40883 2.62697 10.38049 0.05113 0.00514 0.02197 121.35029 -471.50521 -196.14840 -0.01145 0.00000 0.00000 0.00000 - C 7.84006 3.88113 10.64066 0.01651 0.02304 0.01435 -378.66051 701.02602 -559.04053 0.00604 0.00000 0.00000 0.00000 - C 0.74936 3.85658 10.56705 -0.01620 -0.00311 -0.01882 -682.44023 429.17535 835.31359 0.01343 0.00000 0.00000 0.00000 -32 -time= 928.000 (fs) Energy= -186.53882 (Hartree) Temperature= 478.249 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63635 -0.16135 -0.62874 0.01219 -0.02109 0.02060 124.99356 -654.03312 408.36322 -0.00558 0.00000 0.00000 0.00000 - C -0.05020 -0.26313 -0.41189 0.03229 0.04712 -0.01854 802.83653 378.68504 -284.43049 -0.00078 0.00000 0.00000 0.00000 - C 6.35746 1.05533 -0.53957 0.01098 -0.01814 -0.00424 -703.95270 393.24623 503.22228 0.00521 0.00000 0.00000 0.00000 - C 7.79824 0.98143 -0.49129 -0.02271 0.01630 0.01130 426.62465 -315.63881 -307.67880 -0.00489 0.00000 0.00000 0.00000 - C 2.88256 0.23867 10.46744 -0.00762 -0.04015 0.00230 -39.44887 309.70137 -1024.45137 0.00044 0.00000 0.00000 0.00000 - C 5.72166 0.13919 10.71986 0.04576 0.02425 0.00854 774.10244 -710.27336 340.83766 0.00228 0.00000 0.00000 0.00000 - C 3.59465 1.44127 10.44841 0.00851 -0.00329 0.02373 79.69654 345.09266 537.13770 0.01569 0.00000 0.00000 0.00000 - C 5.01364 1.34586 10.70631 -0.01524 0.03663 -0.02691 -179.05053 -181.24128 772.58447 -0.00328 0.00000 0.00000 0.00000 - C 5.66098 2.27507 -0.57520 -0.02212 0.01593 0.01060 -737.34345 -702.93019 -437.03186 0.00260 0.00000 0.00000 0.00000 - C -0.02923 2.22960 -0.48455 -0.04134 0.00780 0.00397 -475.52172 -2.37570 51.35598 0.00456 0.00000 0.00000 0.00000 - C 6.34906 3.50851 -0.40186 -0.01776 0.00547 -0.03175 -449.21597 892.86536 -1180.46402 -0.00614 0.00000 0.00000 0.00000 - C 7.75227 3.46946 -0.38725 0.01312 -0.01961 -0.00228 -393.38499 -966.38968 -1370.70579 0.00691 0.00000 0.00000 0.00000 - C 2.89702 2.67170 10.44286 -0.01854 0.01089 -0.00322 957.76720 -351.37466 193.65420 -0.01643 0.00000 0.00000 0.00000 - C 5.70063 2.59117 10.67188 0.03263 0.01205 0.01956 382.90849 657.37848 217.16108 -0.00616 0.00000 0.00000 0.00000 - C 3.63011 3.92133 10.56888 -0.03091 -0.01954 -0.01174 704.80502 -287.55872 -117.85693 -0.01021 0.00000 0.00000 0.00000 - C 5.05198 3.84818 10.67888 -0.03598 -0.01188 -0.00797 -257.64478 64.82529 -586.89897 0.01478 0.00000 0.00000 0.00000 - C 1.40639 -0.16752 -0.58248 -0.03460 -0.02469 0.00707 -1174.37026 459.35428 -695.88376 0.00079 0.00000 0.00000 0.00000 - C 4.22761 -0.17453 -0.74911 -0.01661 0.03355 -0.00201 -601.35454 9.73134 348.28291 0.00454 0.00000 0.00000 0.00000 - C 2.08254 1.06006 -0.65834 -0.00573 0.01329 -0.01046 815.92465 -701.14246 338.06653 -0.00203 0.00000 0.00000 0.00000 - C 3.49842 1.08867 -0.79275 0.01463 -0.01966 0.02070 -876.43730 140.37105 232.51167 -0.00412 0.00000 0.00000 0.00000 - C 7.19136 0.22079 10.73882 -0.05426 -0.02386 -0.00926 410.05582 -121.61780 -1031.52719 -0.00924 0.00000 0.00000 0.00000 - C 1.43781 0.16033 10.47997 0.01862 0.01979 0.00060 392.77403 57.58014 851.36053 -0.00960 0.00000 0.00000 0.00000 - C 7.85655 1.44497 10.65983 -0.00883 -0.00031 0.00243 159.61551 -230.07044 -1273.41941 0.01481 0.00000 0.00000 0.00000 - C 0.71777 1.39243 10.47822 0.02542 0.00860 0.00065 199.62177 30.40908 1046.35487 0.01362 0.00000 0.00000 0.00000 - C 1.32920 2.28752 -0.61642 0.06220 -0.00597 0.00395 -188.18306 678.70590 228.66802 0.00319 0.00000 0.00000 0.00000 - C 4.22005 2.29780 -0.65801 -0.00025 0.01180 -0.02103 959.56450 -98.97652 93.49082 -0.00934 0.00000 0.00000 0.00000 - C 2.08289 3.51667 -0.65611 -0.00974 0.00399 -0.00403 -511.51992 -168.37923 230.43875 0.00244 0.00000 0.00000 0.00000 - C 3.48706 3.55875 -0.75497 0.02518 -0.04604 0.01568 -43.89821 472.05744 1169.09860 0.00263 0.00000 0.00000 0.00000 - C 7.14420 2.67780 10.73744 -0.02198 -0.02896 -0.01800 167.10910 -160.28758 595.00343 -0.00958 0.00000 0.00000 0.00000 - C 1.41215 2.62247 10.37944 0.04756 0.01449 0.02539 332.74320 -450.26427 -105.22667 -0.01691 0.00000 0.00000 0.00000 - C 7.83696 3.88909 10.63566 0.01923 0.01084 0.01603 -310.39854 796.26649 -499.59991 0.00980 0.00000 0.00000 0.00000 - C 0.74187 3.86074 10.57462 -0.00416 -0.00966 -0.02242 -749.41814 416.28368 757.58241 0.00999 0.00000 0.00000 0.00000 -32 -time= 929.000 (fs) Energy= -186.54095 (Hartree) Temperature= 500.241 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63810 -0.16876 -0.62380 0.00351 -0.00765 0.01728 175.41706 -741.20189 493.61927 -0.00378 0.00000 0.00000 0.00000 - C -0.04084 -0.25740 -0.41550 0.01453 0.03299 -0.01889 936.36836 573.52392 -360.97890 -0.00061 0.00000 0.00000 0.00000 - C 6.35087 1.05851 -0.53471 0.01887 -0.02754 -0.00564 -658.55958 318.27113 485.78058 0.00176 0.00000 0.00000 0.00000 - C 7.80157 0.97894 -0.49390 -0.03053 0.01986 0.01210 332.74334 -248.24373 -260.85371 -0.00498 0.00000 0.00000 0.00000 - C 2.88185 0.24010 10.45729 -0.00280 -0.04304 0.00678 -70.93877 143.69584 -1014.84426 -0.00323 0.00000 0.00000 0.00000 - C 5.73129 0.13309 10.72362 0.03294 0.03332 0.00585 963.28680 -610.00392 376.26262 -0.00035 0.00000 0.00000 0.00000 - C 3.59580 1.44458 10.45476 0.01044 -0.01092 0.02184 114.90792 331.49851 635.35218 0.02035 0.00000 0.00000 0.00000 - C 5.01122 1.34556 10.71293 -0.00462 0.03573 -0.02673 -242.04058 -29.79483 661.40243 -0.00824 0.00000 0.00000 0.00000 - C 5.65269 2.26870 -0.57913 -0.01244 0.02640 0.01171 -828.78351 -637.07444 -393.09019 0.00507 0.00000 0.00000 0.00000 - C -0.03570 2.22990 -0.48387 -0.03205 0.00487 0.00111 -646.45083 29.86333 67.87508 0.00815 0.00000 0.00000 0.00000 - C 6.34383 3.51766 -0.41497 -0.01236 -0.01115 -0.02884 -522.63617 915.48544 -1311.63896 -0.00554 0.00000 0.00000 0.00000 - C 7.74888 3.45899 -0.40105 0.01529 -0.00056 -0.00000 -339.12493 -1047.44586 -1380.04613 0.00260 0.00000 0.00000 0.00000 - C 2.90584 2.66863 10.44467 -0.02560 0.01585 -0.00308 881.12455 -306.33984 180.44497 -0.01414 0.00000 0.00000 0.00000 - C 5.70581 2.59824 10.67487 0.02578 0.00111 0.01928 517.82745 707.22256 298.13990 -0.00520 0.00000 0.00000 0.00000 - C 3.63588 3.91765 10.56721 -0.03810 -0.01380 -0.01361 577.02403 -368.34015 -166.30525 -0.01069 0.00000 0.00000 0.00000 - C 5.04792 3.84834 10.67268 -0.02511 -0.01060 -0.00518 -406.41151 15.69814 -619.73731 0.01859 0.00000 0.00000 0.00000 - C 1.39321 -0.16395 -0.58915 -0.01749 -0.02900 0.00782 -1317.40061 357.29232 -666.54686 0.00391 0.00000 0.00000 0.00000 - C 4.22091 -0.17305 -0.74571 -0.01047 0.03258 -0.00074 -670.00102 148.45061 340.06558 0.00428 0.00000 0.00000 0.00000 - C 2.09046 1.05360 -0.65539 -0.02223 0.02395 -0.00993 792.23596 -646.18975 294.90984 -0.00196 0.00000 0.00000 0.00000 - C 3.49026 1.08926 -0.78957 0.02824 -0.01935 0.02032 -815.96023 59.08580 318.17308 -0.00255 0.00000 0.00000 0.00000 - C 7.19322 0.21859 10.72813 -0.05582 -0.01821 -0.00736 185.72403 -220.27889 -1069.71336 -0.00415 0.00000 0.00000 0.00000 - C 1.44250 0.16172 10.48851 0.01346 0.01727 -0.00095 469.76967 139.40099 853.95751 -0.00729 0.00000 0.00000 0.00000 - C 7.85778 1.44265 10.64720 -0.00983 0.00285 0.00699 123.09622 -231.32635 -1263.29291 0.01264 0.00000 0.00000 0.00000 - C 0.72081 1.39309 10.48871 0.02693 0.00803 -0.00273 304.73662 65.98685 1049.12932 0.01674 0.00000 0.00000 0.00000 - C 1.32989 2.29406 -0.61397 0.05910 -0.01607 0.00439 68.98277 654.02161 245.10802 0.00027 0.00000 0.00000 0.00000 - C 4.22963 2.29730 -0.65794 -0.01761 0.01129 -0.02021 958.54196 -50.17578 6.63943 -0.00959 0.00000 0.00000 0.00000 - C 2.07737 3.51515 -0.65397 -0.00660 0.00907 -0.00396 -551.78197 -151.88767 213.88615 0.00151 0.00000 0.00000 0.00000 - C 3.48766 3.56157 -0.74263 0.02195 -0.04967 0.01296 60.19756 281.73259 1234.02963 0.00145 0.00000 0.00000 0.00000 - C 7.14496 2.67500 10.74265 -0.01882 -0.02262 -0.02130 76.22014 -280.00516 520.67605 -0.01258 0.00000 0.00000 0.00000 - C 1.41745 2.61857 10.37944 0.04228 0.02266 0.02834 529.37255 -390.34063 -0.14594 -0.02152 0.00000 0.00000 0.00000 - C 7.83465 3.89750 10.63133 0.02071 -0.00337 0.01735 -230.87117 841.07657 -433.22557 0.01288 0.00000 0.00000 0.00000 - C 0.73420 3.86450 10.58127 0.00841 -0.01429 -0.02550 -766.61613 376.34268 664.96770 0.00619 0.00000 0.00000 0.00000 -32 -time= 930.000 (fs) Energy= -186.54034 (Hartree) Temperature= 505.388 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.64000 -0.17649 -0.61815 -0.00618 0.00731 0.01351 189.94240 -772.82249 565.14247 -0.00154 0.00000 0.00000 0.00000 - C -0.03087 -0.25030 -0.41989 -0.00517 0.01851 -0.01879 996.46505 709.93572 -438.99192 -0.00015 0.00000 0.00000 0.00000 - C 6.34507 1.06055 -0.53008 0.02498 -0.03487 -0.00682 -580.52115 204.42559 462.51233 -0.00215 0.00000 0.00000 0.00000 - C 7.80363 0.97728 -0.49600 -0.03691 0.02300 0.01268 206.52047 -166.12482 -210.76034 -0.00484 0.00000 0.00000 0.00000 - C 2.88103 0.23976 10.44742 0.00241 -0.04345 0.01116 -82.50813 -34.25764 -986.76306 -0.00674 0.00000 0.00000 0.00000 - C 5.74229 0.12837 10.72763 0.01662 0.03967 0.00285 1099.46993 -472.22647 400.53830 -0.00292 0.00000 0.00000 0.00000 - C 3.59738 1.44745 10.46202 0.01117 -0.01847 0.01954 158.08178 286.34030 725.71939 0.02372 0.00000 0.00000 0.00000 - C 5.00861 1.34674 10.71844 0.00646 0.03367 -0.02600 -261.12053 117.92465 550.93936 -0.01270 0.00000 0.00000 0.00000 - C 5.64389 2.26342 -0.58257 -0.00127 0.03431 0.01230 -880.21640 -527.92025 -344.59054 0.00725 0.00000 0.00000 0.00000 - C -0.04349 2.23040 -0.48314 -0.01976 0.00184 -0.00178 -778.96999 49.98611 72.51572 0.01108 0.00000 0.00000 0.00000 - C 6.33809 3.52636 -0.42928 -0.00513 -0.02809 -0.02516 -573.75079 869.39752 -1430.80542 -0.00450 0.00000 0.00000 0.00000 - C 7.74612 3.44849 -0.41485 0.01575 0.01829 0.00217 -275.88168 -1049.75432 -1379.99493 -0.00182 0.00000 0.00000 0.00000 - C 2.91359 2.66623 10.44635 -0.03137 0.01928 -0.00278 775.29343 -240.82455 167.79513 -0.01147 0.00000 0.00000 0.00000 - C 5.71205 2.60536 10.67865 0.01695 -0.00868 0.01849 624.42243 711.79826 377.91773 -0.00344 0.00000 0.00000 0.00000 - C 3.64007 3.91340 10.56499 -0.04392 -0.00826 -0.01521 419.48757 -425.38920 -222.50631 -0.01036 0.00000 0.00000 0.00000 - C 5.04282 3.84806 10.66627 -0.01234 -0.00771 -0.00216 -510.24270 -28.12865 -641.07228 0.02096 0.00000 0.00000 0.00000 - C 1.37932 -0.16157 -0.59549 0.00207 -0.03060 0.00808 -1389.70627 237.38524 -634.14528 0.00713 0.00000 0.00000 0.00000 - C 4.21378 -0.17021 -0.74234 -0.00379 0.02875 0.00082 -713.26569 283.17260 337.09563 0.00349 0.00000 0.00000 0.00000 - C 2.09747 1.04813 -0.65285 -0.03729 0.03169 -0.00919 700.32688 -547.16861 253.90989 -0.00215 0.00000 0.00000 0.00000 - C 3.48327 1.08905 -0.78555 0.04022 -0.01812 0.01955 -699.19223 -20.92217 402.25031 -0.00086 0.00000 0.00000 0.00000 - C 7.19277 0.21563 10.71713 -0.05406 -0.01110 -0.00547 -45.06149 -295.57880 -1100.08924 0.00158 0.00000 0.00000 0.00000 - C 1.44776 0.16383 10.49701 0.00765 0.01373 -0.00250 525.40997 210.80037 850.11884 -0.00476 0.00000 0.00000 0.00000 - C 7.85860 1.44046 10.63485 -0.00996 0.00497 0.01116 82.44102 -219.53791 -1234.31813 0.00958 0.00000 0.00000 0.00000 - C 0.72497 1.39408 10.49909 0.02689 0.00782 -0.00578 416.09977 99.20335 1037.89294 0.01904 0.00000 0.00000 0.00000 - C 1.33302 2.29994 -0.61134 0.05145 -0.02517 0.00497 313.34341 587.56943 263.32005 -0.00257 0.00000 0.00000 0.00000 - C 4.23849 2.29726 -0.65871 -0.03483 0.01008 -0.01883 885.72779 -3.49999 -76.83697 -0.00893 0.00000 0.00000 0.00000 - C 2.07158 3.51401 -0.65199 -0.00210 0.01311 -0.00382 -579.06320 -114.40213 197.60230 0.00083 0.00000 0.00000 0.00000 - C 3.48917 3.56233 -0.72976 0.01772 -0.05006 0.00989 150.95727 76.37190 1287.67271 -0.00026 0.00000 0.00000 0.00000 - C 7.14495 2.67127 10.74698 -0.01391 -0.01532 -0.02424 -1.57790 -373.51226 432.67160 -0.01484 0.00000 0.00000 0.00000 - C 1.42449 2.61560 10.38061 0.03569 0.02914 0.03073 704.18713 -296.65042 117.10659 -0.02506 0.00000 0.00000 0.00000 - C 7.83320 3.90577 10.62771 0.02116 -0.01836 0.01828 -145.25186 827.15873 -361.43749 0.01511 0.00000 0.00000 0.00000 - C 0.72689 3.86767 10.58687 0.02078 -0.01691 -0.02793 -731.84625 317.25092 559.59065 0.00232 0.00000 0.00000 0.00000 -32 -time= 931.000 (fs) Energy= -186.53723 (Hartree) Temperature= 492.643 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.64165 -0.18392 -0.61194 -0.01606 0.02253 0.00950 164.40501 -742.59483 621.05495 0.00105 0.00000 0.00000 0.00000 - C -0.02112 -0.24244 -0.42506 -0.02587 0.00498 -0.01818 975.07380 786.46235 -516.63913 0.00067 0.00000 0.00000 0.00000 - C 6.34030 1.06116 -0.52574 0.02882 -0.03935 -0.00780 -477.23985 60.23903 434.34152 -0.00627 0.00000 0.00000 0.00000 - C 7.80417 0.97657 -0.49759 -0.04157 0.02528 0.01300 53.90575 -71.01581 -158.31851 -0.00462 0.00000 0.00000 0.00000 - C 2.88030 0.23762 10.43802 0.00757 -0.04159 0.01539 -72.52881 -213.91124 -940.59406 -0.00989 0.00000 0.00000 0.00000 - C 5.75397 0.12529 10.73175 -0.00229 0.04315 -0.00034 1168.18549 -308.20387 412.37515 -0.00511 0.00000 0.00000 0.00000 - C 3.59942 1.44955 10.47009 0.01066 -0.02514 0.01680 204.25714 209.96797 806.55687 0.02554 0.00000 0.00000 0.00000 - C 5.00627 1.34931 10.72287 0.01712 0.03070 -0.02476 -234.39595 257.12831 443.49368 -0.01642 0.00000 0.00000 0.00000 - C 5.63503 2.25956 -0.58551 0.01095 0.03905 0.01235 -885.45145 -386.04758 -293.71966 0.00890 0.00000 0.00000 0.00000 - C -0.05209 2.23098 -0.48249 -0.00583 -0.00109 -0.00449 -860.65812 57.58602 65.17853 0.01327 0.00000 0.00000 0.00000 - C 6.33214 3.53389 -0.44463 0.00316 -0.04429 -0.02102 -594.96201 753.26466 -1534.78555 -0.00320 0.00000 0.00000 0.00000 - C 7.74401 3.43875 -0.42856 0.01452 0.03562 0.00413 -210.76337 -974.14477 -1370.96805 -0.00601 0.00000 0.00000 0.00000 - C 2.92004 2.66461 10.44791 -0.03553 0.02073 -0.00228 645.61138 -161.08983 156.33397 -0.00853 0.00000 0.00000 0.00000 - C 5.71900 2.61212 10.68319 0.00664 -0.01671 0.01712 694.49868 675.91868 454.40627 -0.00102 0.00000 0.00000 0.00000 - C 3.64245 3.90880 10.56214 -0.04766 -0.00304 -0.01647 237.90487 -459.54219 -285.36684 -0.00924 0.00000 0.00000 0.00000 - C 5.03720 3.84746 10.65977 0.00120 -0.00368 0.00103 -561.27248 -60.01261 -649.96142 0.02166 0.00000 0.00000 0.00000 - C 1.36551 -0.16046 -0.60150 0.02306 -0.02961 0.00788 -1381.13798 110.86115 -600.69321 0.01041 0.00000 0.00000 0.00000 - C 4.20649 -0.16619 -0.73894 0.00298 0.02221 0.00274 -728.93876 402.02978 340.53903 0.00237 0.00000 0.00000 0.00000 - C 2.10293 1.04397 -0.65069 -0.04951 0.03663 -0.00837 546.15982 -416.14646 215.93051 -0.00286 0.00000 0.00000 0.00000 - C 3.47794 1.08809 -0.78072 0.04911 -0.01606 0.01843 -532.89178 -95.85107 483.11196 0.00084 0.00000 0.00000 0.00000 - C 7.19008 0.21222 10.70590 -0.04865 -0.00332 -0.00367 -268.58192 -341.47366 -1122.66847 0.00757 0.00000 0.00000 0.00000 - C 1.45333 0.16650 10.50541 0.00164 0.00949 -0.00406 557.05132 267.55691 839.81753 -0.00213 0.00000 0.00000 0.00000 - C 7.85902 1.43847 10.62297 -0.00910 0.00607 0.01486 41.27295 -198.99024 -1188.14320 0.00582 0.00000 0.00000 0.00000 - C 0.73025 1.39540 10.50923 0.02529 0.00786 -0.00846 527.29896 131.53542 1014.01978 0.02034 0.00000 0.00000 0.00000 - C 1.33828 2.30477 -0.60850 0.04044 -0.03303 0.00562 526.08375 483.49352 283.89373 -0.00503 0.00000 0.00000 0.00000 - C 4.24591 2.29765 -0.66026 -0.05068 0.00837 -0.01694 741.70710 38.18902 -154.65590 -0.00737 0.00000 0.00000 0.00000 - C 2.06570 3.51341 -0.65018 0.00353 0.01587 -0.00358 -587.75264 -60.19321 181.86137 0.00036 0.00000 0.00000 0.00000 - C 3.49141 3.56103 -0.71647 0.01279 -0.04716 0.00646 224.22761 -130.58144 1328.59158 -0.00252 0.00000 0.00000 0.00000 - C 7.14436 2.66690 10.75030 -0.00770 -0.00785 -0.02665 -59.10374 -436.85185 332.48961 -0.01616 0.00000 0.00000 0.00000 - C 1.43301 2.61384 10.38305 0.02811 0.03369 0.03243 851.75465 -176.15997 244.18063 -0.02741 0.00000 0.00000 0.00000 - C 7.83262 3.91328 10.62485 0.02066 -0.03266 0.01886 -57.77212 751.26029 -285.81858 0.01634 0.00000 0.00000 0.00000 - C 0.72043 3.87015 10.59131 0.03221 -0.01769 -0.02958 -645.94729 247.31752 444.15591 -0.00135 0.00000 0.00000 0.00000 -32 -time= 932.000 (fs) Energy= -186.53268 (Hartree) Temperature= 466.322 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.64263 -0.19041 -0.60534 -0.02516 0.03642 0.00562 98.01871 -649.44527 660.34089 0.00370 0.00000 0.00000 0.00000 - C -0.01244 -0.23437 -0.43098 -0.04628 -0.00680 -0.01718 868.12226 807.07401 -591.79548 0.00177 0.00000 0.00000 0.00000 - C 6.33671 1.06013 -0.52172 0.03019 -0.04046 -0.00860 -358.09090 -102.43766 402.08356 -0.01021 0.00000 0.00000 0.00000 - C 7.80299 0.97691 -0.49863 -0.04422 0.02632 0.01305 -117.96504 33.49143 -104.57790 -0.00432 0.00000 0.00000 0.00000 - C 2.87989 0.23376 10.42925 0.01232 -0.03769 0.01942 -41.23294 -385.86715 -876.96401 -0.01251 0.00000 0.00000 0.00000 - C 5.76556 0.12399 10.73586 -0.02260 0.04396 -0.00364 1158.69896 -129.78731 410.98047 -0.00661 0.00000 0.00000 0.00000 - C 3.60191 1.45061 10.47885 0.00906 -0.03021 0.01377 248.31850 106.00922 876.04065 0.02565 0.00000 0.00000 0.00000 - C 5.00463 1.35316 10.72628 0.02649 0.02712 -0.02311 -163.59898 384.07262 341.13744 -0.01921 0.00000 0.00000 0.00000 - C 5.62663 2.25731 -0.58794 0.02315 0.04043 0.01194 -840.16747 -224.60747 -242.66969 0.00983 0.00000 0.00000 0.00000 - C -0.06094 2.23151 -0.48203 0.00830 -0.00360 -0.00684 -884.77653 53.08737 46.61787 0.01471 0.00000 0.00000 0.00000 - C 6.32632 3.53959 -0.46085 0.01146 -0.05835 -0.01670 -581.91840 570.16403 -1621.67026 -0.00180 0.00000 0.00000 0.00000 - C 7.74250 3.43048 -0.44210 0.01206 0.05039 0.00569 -150.75196 -826.87514 -1353.88518 -0.00967 0.00000 0.00000 0.00000 - C 2.92503 2.66386 10.44938 -0.03792 0.01985 -0.00159 498.70499 -75.38188 146.92646 -0.00543 0.00000 0.00000 0.00000 - C 5.72622 2.61819 10.68844 -0.00442 -0.02261 0.01524 721.94227 606.83959 525.19790 0.00183 0.00000 0.00000 0.00000 - C 3.64286 3.90408 10.55860 -0.04872 0.00171 -0.01728 40.86146 -472.09562 -353.45066 -0.00740 0.00000 0.00000 0.00000 - C 5.03164 3.84671 10.65331 0.01414 0.00079 0.00430 -556.31257 -75.23530 -645.69428 0.02064 0.00000 0.00000 0.00000 - C 1.35265 -0.16058 -0.60718 0.04379 -0.02652 0.00740 -1285.77960 -11.57475 -568.10690 0.01363 0.00000 0.00000 0.00000 - C 4.19932 -0.16126 -0.73542 0.00960 0.01341 0.00488 -716.62146 493.87704 351.85276 0.00121 0.00000 0.00000 0.00000 - C 2.10634 1.04132 -0.64887 -0.05770 0.03902 -0.00763 341.44680 -264.68201 181.33601 -0.00417 0.00000 0.00000 0.00000 - C 3.47465 1.08647 -0.77512 0.05365 -0.01323 0.01710 -329.83167 -162.23275 559.32698 0.00246 0.00000 0.00000 0.00000 - C 7.18539 0.20867 10.69452 -0.03959 0.00415 -0.00200 -469.72741 -355.18119 -1137.84340 0.01345 0.00000 0.00000 0.00000 - C 1.45897 0.16957 10.51364 -0.00408 0.00494 -0.00568 563.82488 306.78008 823.02651 0.00049 0.00000 0.00000 0.00000 - C 7.85905 1.43673 10.61171 -0.00724 0.00626 0.01803 3.66386 -173.88430 -1126.71196 0.00157 0.00000 0.00000 0.00000 - C 0.73657 1.39704 10.51902 0.02218 0.00820 -0.01078 631.86320 164.04489 979.04411 0.02052 0.00000 0.00000 0.00000 - C 1.34522 2.30824 -0.60543 0.02743 -0.03931 0.00613 693.26817 346.95359 307.14316 -0.00689 0.00000 0.00000 0.00000 - C 4.25123 2.29837 -0.66251 -0.06360 0.00627 -0.01454 532.18457 72.79473 -224.71031 -0.00506 0.00000 0.00000 0.00000 - C 2.05997 3.51346 -0.64851 0.00998 0.01710 -0.00322 -573.17824 5.40956 167.06147 0.00001 0.00000 0.00000 0.00000 - C 3.49419 3.55777 -0.70292 0.00727 -0.04120 0.00273 277.11381 -325.56000 1355.32306 -0.00520 0.00000 0.00000 0.00000 - C 7.14345 2.66220 10.75252 -0.00065 -0.00071 -0.02843 -90.92642 -469.28844 222.31052 -0.01643 0.00000 0.00000 0.00000 - C 1.44269 2.61347 10.38684 0.01979 0.03617 0.03340 967.98831 -36.84914 378.26823 -0.02850 0.00000 0.00000 0.00000 - C 7.83290 3.91944 10.62278 0.01931 -0.04497 0.01897 27.64630 616.22195 -207.81969 0.01650 0.00000 0.00000 0.00000 - C 0.71530 3.87189 10.59453 0.04205 -0.01697 -0.03041 -512.78747 174.16526 321.88166 -0.00457 0.00000 0.00000 0.00000 -32 -time= 933.000 (fs) Energy= -186.52831 (Hartree) Temperature= 435.514 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.64257 -0.19540 -0.59850 -0.03239 0.04718 0.00202 -6.01893 -498.83691 683.55586 0.00602 0.00000 0.00000 0.00000 - C -0.00567 -0.22658 -0.43760 -0.06467 -0.01637 -0.01599 676.76126 778.96999 -662.83957 0.00285 0.00000 0.00000 0.00000 - C 6.33438 1.05743 -0.51805 0.02901 -0.03810 -0.00923 -233.27068 -269.69707 366.53230 -0.01350 0.00000 0.00000 0.00000 - C 7.79998 0.97833 -0.49914 -0.04461 0.02590 0.01285 -300.79597 142.34343 -50.64082 -0.00376 0.00000 0.00000 0.00000 - C 2.87999 0.22835 10.42128 0.01621 -0.03213 0.02312 9.69982 -541.67734 -796.65962 -0.01444 0.00000 0.00000 0.00000 - C 5.77621 0.12451 10.73982 -0.04294 0.04250 -0.00685 1065.23870 51.96542 395.93118 -0.00724 0.00000 0.00000 0.00000 - C 3.60476 1.45042 10.48818 0.00660 -0.03314 0.01053 285.78861 -18.85924 932.94834 0.02400 0.00000 0.00000 0.00000 - C 5.00409 1.35812 10.72874 0.03385 0.02305 -0.02115 -54.09054 496.21634 245.59615 -0.02093 0.00000 0.00000 0.00000 - C 5.61919 2.25674 -0.58987 0.03403 0.03865 0.01112 -744.46426 -57.41913 -193.29125 0.00991 0.00000 0.00000 0.00000 - C -0.06944 2.23189 -0.48184 0.02131 -0.00526 -0.00876 -850.48401 38.20482 18.33520 0.01532 0.00000 0.00000 0.00000 - C 6.32098 3.54288 -0.47775 0.01862 -0.06864 -0.01251 -534.53457 328.93791 -1690.72340 -0.00048 0.00000 0.00000 0.00000 - C 7.74149 3.42429 -0.45540 0.00907 0.06182 0.00681 -100.88314 -618.51373 -1330.36098 -0.01256 0.00000 0.00000 0.00000 - C 2.92845 2.66393 10.45078 -0.03834 0.01657 -0.00074 341.90284 6.68718 140.35616 -0.00225 0.00000 0.00000 0.00000 - C 5.73325 2.62332 10.69432 -0.01535 -0.02619 0.01293 703.64306 513.37071 588.21169 0.00490 0.00000 0.00000 0.00000 - C 3.64126 3.89943 10.55435 -0.04662 0.00587 -0.01759 -160.59858 -465.00888 -424.90289 -0.00494 0.00000 0.00000 0.00000 - C 5.02666 3.84599 10.64703 0.02512 0.00516 0.00752 -497.84782 -71.94800 -627.90528 0.01794 0.00000 0.00000 0.00000 - C 1.34160 -0.16179 -0.61255 0.06207 -0.02187 0.00687 -1104.72413 -121.22684 -537.50824 0.01655 0.00000 0.00000 0.00000 - C 4.19255 -0.15576 -0.73170 0.01592 0.00298 0.00724 -676.93634 549.31877 372.03262 0.00031 0.00000 0.00000 0.00000 - C 2.10737 1.04029 -0.64738 -0.06078 0.03907 -0.00706 102.89143 -103.34386 149.77453 -0.00594 0.00000 0.00000 0.00000 - C 3.47357 1.08430 -0.76882 0.05302 -0.00968 0.01568 -108.00221 -216.89780 630.03877 0.00387 0.00000 0.00000 0.00000 - C 7.17905 0.20529 10.68306 -0.02719 0.01032 -0.00044 -633.41616 -338.01605 -1146.12124 0.01885 0.00000 0.00000 0.00000 - C 1.46444 0.17284 10.52163 -0.00908 0.00045 -0.00740 546.96744 327.20255 799.52460 0.00301 0.00000 0.00000 0.00000 - C 7.85879 1.43525 10.60118 -0.00449 0.00572 0.02073 -26.26965 -147.98908 -1052.17806 -0.00287 0.00000 0.00000 0.00000 - C 0.74380 1.39902 10.52836 0.01781 0.00869 -0.01271 723.55023 197.95450 934.45936 0.01957 0.00000 0.00000 0.00000 - C 1.35328 2.31009 -0.60210 0.01354 -0.04353 0.00643 806.69173 184.44127 332.49053 -0.00799 0.00000 0.00000 0.00000 - C 4.25392 2.29936 -0.66536 -0.07217 0.00380 -0.01169 269.22221 98.73914 -284.83959 -0.00225 0.00000 0.00000 0.00000 - C 2.05465 3.51422 -0.64697 0.01679 0.01665 -0.00269 -531.92749 76.13430 153.76424 -0.00028 0.00000 0.00000 0.00000 - C 3.49726 3.55281 -0.68925 0.00127 -0.03268 -0.00134 307.14634 -495.89668 1366.60338 -0.00806 0.00000 0.00000 0.00000 - C 7.14251 2.65748 10.75357 0.00663 0.00559 -0.02953 -93.60337 -472.20647 104.74266 -0.01563 0.00000 0.00000 0.00000 - C 1.45318 2.61460 10.39200 0.01097 0.03665 0.03365 1049.82355 112.70392 516.35391 -0.02832 0.00000 0.00000 0.00000 - C 7.83397 3.92375 10.62148 0.01720 -0.05411 0.01870 107.47307 430.31980 -129.40639 0.01555 0.00000 0.00000 0.00000 - C 0.71191 3.87293 10.59649 0.04977 -0.01504 -0.03042 -338.93245 104.02702 196.12584 -0.00718 0.00000 0.00000 0.00000 -32 -time= 934.000 (fs) Energy= -186.52585 (Hartree) Temperature= 411.744 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.64117 -0.19844 -0.59158 -0.03676 0.05311 -0.00115 -139.94743 -303.74878 691.89640 0.00762 0.00000 0.00000 0.00000 - C -0.00158 -0.21946 -0.44489 -0.07885 -0.02355 -0.01488 409.37025 711.31743 -728.96930 0.00359 0.00000 0.00000 0.00000 - C 6.33325 1.05316 -0.51477 0.02536 -0.03251 -0.00971 -113.36166 -427.21041 328.37366 -0.01568 0.00000 0.00000 0.00000 - C 7.79513 0.98082 -0.49911 -0.04255 0.02395 0.01236 -485.26465 249.42993 2.48601 -0.00268 0.00000 0.00000 0.00000 - C 2.88075 0.22160 10.41427 0.01891 -0.02526 0.02651 76.69260 -674.52549 -701.09814 -0.01560 0.00000 0.00000 0.00000 - C 5.78508 0.12679 10.74350 -0.06166 0.03942 -0.00987 887.66406 227.67907 367.61649 -0.00696 0.00000 0.00000 0.00000 - C 3.60789 1.44886 10.49794 0.00366 -0.03376 0.00708 313.06390 -155.85421 976.46174 0.02067 0.00000 0.00000 0.00000 - C 5.00495 1.36403 10.73032 0.03846 0.01861 -0.01902 85.83978 591.53767 158.11956 -0.02147 0.00000 0.00000 0.00000 - C 5.61315 2.25776 -0.59134 0.04214 0.03412 0.00984 -603.78956 102.40503 -147.32055 0.00913 0.00000 0.00000 0.00000 - C -0.07707 2.23205 -0.48202 0.03224 -0.00571 -0.01019 -762.39973 16.46012 -17.91611 0.01504 0.00000 0.00000 0.00000 - C 6.31640 3.54333 -0.49518 0.02356 -0.07352 -0.00855 -457.57337 45.17660 -1742.45590 0.00065 0.00000 0.00000 0.00000 - C 7.74086 3.42066 -0.46842 0.00616 0.06931 0.00752 -63.42397 -362.88694 -1302.19781 -0.01455 0.00000 0.00000 0.00000 - C 2.93028 2.66468 10.45215 -0.03672 0.01108 0.00031 183.37939 75.21280 137.28939 0.00092 0.00000 0.00000 0.00000 - C 5.73966 2.62737 10.70074 -0.02519 -0.02743 0.01026 640.15178 405.08681 641.67430 0.00790 0.00000 0.00000 0.00000 - C 3.63772 3.89502 10.54938 -0.04110 0.00923 -0.01728 -353.38037 -440.70924 -497.62889 -0.00204 0.00000 0.00000 0.00000 - C 5.02272 3.84548 10.64107 0.03298 0.00902 0.01051 -394.01448 -50.59165 -596.83127 0.01378 0.00000 0.00000 0.00000 - C 1.33312 -0.16391 -0.61764 0.07535 -0.01620 0.00662 -848.11921 -211.62526 -509.10464 0.01879 0.00000 0.00000 0.00000 - C 4.18644 -0.15015 -0.72768 0.02186 -0.00828 0.00968 -611.12520 561.64225 401.94575 -0.00018 0.00000 0.00000 0.00000 - C 2.10589 1.04087 -0.64617 -0.05844 0.03691 -0.00668 -148.43486 58.22018 120.55737 -0.00782 0.00000 0.00000 0.00000 - C 3.47468 1.08173 -0.76187 0.04713 -0.00551 0.01420 111.20916 -256.90301 694.83865 0.00502 0.00000 0.00000 0.00000 - C 7.17159 0.20233 10.67158 -0.01231 0.01438 0.00098 -745.84635 -295.34884 -1147.97026 0.02340 0.00000 0.00000 0.00000 - C 1.46953 0.17613 10.52932 -0.01301 -0.00368 -0.00923 509.38688 329.09246 768.92709 0.00529 0.00000 0.00000 0.00000 - C 7.85834 1.43401 10.59152 -0.00107 0.00467 0.02292 -44.85955 -124.33004 -966.48339 -0.00716 0.00000 0.00000 0.00000 - C 0.75177 1.40136 10.53718 0.01245 0.00922 -0.01432 797.18236 233.91562 881.88501 0.01753 0.00000 0.00000 0.00000 - C 1.36191 2.31013 -0.59851 -0.00032 -0.04525 0.00641 862.65307 4.48559 359.04354 -0.00831 0.00000 0.00000 0.00000 - C 4.25363 2.30051 -0.66869 -0.07511 0.00083 -0.00834 -29.19821 114.46397 -333.17091 0.00069 0.00000 0.00000 0.00000 - C 2.05003 3.51567 -0.64554 0.02353 0.01445 -0.00197 -462.54356 145.00604 142.61372 -0.00051 0.00000 0.00000 0.00000 - C 3.50038 3.54650 -0.67564 -0.00520 -0.02219 -0.00553 312.35716 -631.00111 1361.05615 -0.01079 0.00000 0.00000 0.00000 - C 7.14185 2.65299 10.75340 0.01347 0.01081 -0.02991 -66.20142 -449.08536 -17.35277 -0.01385 0.00000 0.00000 0.00000 - C 1.46414 2.61724 10.39855 0.00187 0.03520 0.03316 1095.15889 264.23274 655.46980 -0.02692 0.00000 0.00000 0.00000 - C 7.83576 3.92581 10.62096 0.01441 -0.05936 0.01797 178.55373 206.61409 -52.11013 0.01357 0.00000 0.00000 0.00000 - C 0.71058 3.87335 10.59719 0.05487 -0.01227 -0.02962 -133.17942 41.84195 70.35545 -0.00905 0.00000 0.00000 0.00000 -32 -time= 935.000 (fs) Energy= -186.52651 (Hartree) Temperature= 405.207 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63825 -0.19928 -0.58471 -0.03767 0.05315 -0.00388 -291.94702 -84.12417 687.14780 0.00817 0.00000 0.00000 0.00000 - C -0.00075 -0.21332 -0.45280 -0.08676 -0.02838 -0.01410 83.33280 613.96830 -790.50403 0.00369 0.00000 0.00000 0.00000 - C 6.33316 1.04755 -0.51189 0.01947 -0.02433 -0.01004 -8.54139 -561.60585 288.23637 -0.01643 0.00000 0.00000 0.00000 - C 7.78852 0.98431 -0.49858 -0.03801 0.02071 0.01158 -661.20669 348.48121 53.56693 -0.00085 0.00000 0.00000 0.00000 - C 2.88230 0.21381 10.40836 0.02011 -0.01730 0.02946 154.85731 -778.93576 -591.51667 -0.01590 0.00000 0.00000 0.00000 - C 5.79141 0.13069 10.74676 -0.07699 0.03512 -0.01261 632.70030 390.67345 326.80955 -0.00587 0.00000 0.00000 0.00000 - C 3.61118 1.44590 10.50800 0.00059 -0.03212 0.00361 328.17401 -295.41380 1005.74034 0.01587 0.00000 0.00000 0.00000 - C 5.00740 1.37072 10.73112 0.03991 0.01384 -0.01685 244.85861 668.49889 79.45504 -0.02079 0.00000 0.00000 0.00000 - C 5.60885 2.26020 -0.59241 0.04629 0.02737 0.00818 -429.56230 243.49335 -106.63705 0.00760 0.00000 0.00000 0.00000 - C -0.08336 2.23198 -0.48262 0.04036 -0.00462 -0.01114 -629.12560 -7.14889 -60.03694 0.01378 0.00000 0.00000 0.00000 - C 6.31280 3.54074 -0.51296 0.02568 -0.07195 -0.00474 -360.19208 -258.76083 -1777.82782 0.00155 0.00000 0.00000 0.00000 - C 7.74048 3.41990 -0.48113 0.00393 0.07242 0.00784 -37.96354 -76.29332 -1271.12692 -0.01556 0.00000 0.00000 0.00000 - C 2.93060 2.66589 10.45354 -0.03311 0.00388 0.00153 31.53128 121.02636 138.58050 0.00400 0.00000 0.00000 0.00000 - C 5.74502 2.63029 10.70758 -0.03292 -0.02640 0.00730 535.98310 291.68355 684.08336 0.01058 0.00000 0.00000 0.00000 - C 3.63249 3.89100 10.54369 -0.03230 0.01164 -0.01642 -523.31395 -402.53185 -569.07512 0.00114 0.00000 0.00000 0.00000 - C 5.02014 3.84535 10.63553 0.03705 0.01214 0.01317 -257.65901 -13.25864 -553.40195 0.00850 0.00000 0.00000 0.00000 - C 1.32775 -0.16669 -0.62246 0.08145 -0.01002 0.00689 -536.58592 -278.60574 -481.75545 0.01995 0.00000 0.00000 0.00000 - C 4.18123 -0.14487 -0.72326 0.02719 -0.01936 0.01214 -520.75462 527.41440 441.97515 -0.00021 0.00000 0.00000 0.00000 - C 2.10199 1.04298 -0.64524 -0.05096 0.03251 -0.00640 -390.06969 210.83402 92.93014 -0.00936 0.00000 0.00000 0.00000 - C 3.47774 1.07894 -0.75434 0.03664 -0.00094 0.01269 306.07447 -279.67634 753.52419 0.00586 0.00000 0.00000 0.00000 - C 7.16363 0.19997 10.66014 0.00372 0.01605 0.00242 -796.76131 -235.86282 -1143.91430 0.02673 0.00000 0.00000 0.00000 - C 1.47409 0.17927 10.53663 -0.01562 -0.00715 -0.01117 455.57539 313.90998 730.75321 0.00724 0.00000 0.00000 0.00000 - C 7.85785 1.43296 10.58280 0.00281 0.00325 0.02459 -49.29174 -105.00352 -871.72789 -0.01098 0.00000 0.00000 0.00000 - C 0.76026 1.40408 10.54541 0.00651 0.00962 -0.01558 848.65632 272.06046 822.67881 0.01455 0.00000 0.00000 0.00000 - C 1.37052 2.30831 -0.59466 -0.01351 -0.04398 0.00609 861.29542 -182.57385 385.53438 -0.00790 0.00000 0.00000 0.00000 - C 4.25023 2.30168 -0.67236 -0.07172 -0.00258 -0.00467 -339.76594 117.92888 -367.67248 0.00341 0.00000 0.00000 0.00000 - C 2.04638 3.51772 -0.64420 0.02964 0.01048 -0.00108 -365.25297 204.78237 134.45082 -0.00067 0.00000 0.00000 0.00000 - C 3.50329 3.53927 -0.66226 -0.01188 -0.01051 -0.00981 290.83960 -722.72058 1338.17508 -0.01303 0.00000 0.00000 0.00000 - C 7.14174 2.64895 10.75199 0.01914 0.01477 -0.02960 -10.54016 -404.35396 -141.03291 -0.01126 0.00000 0.00000 0.00000 - C 1.47516 2.62134 10.40648 -0.00727 0.03201 0.03193 1102.87641 409.76958 792.55021 -0.02437 0.00000 0.00000 0.00000 - C 7.83814 3.92543 10.62118 0.01125 -0.06043 0.01675 238.12526 -38.79627 22.16491 0.01076 0.00000 0.00000 0.00000 - C 0.71151 3.87326 10.59667 0.05708 -0.00895 -0.02808 93.65363 -8.85862 -52.12727 -0.01020 0.00000 0.00000 0.00000 -32 -time= 936.000 (fs) Energy= -186.53051 (Hartree) Temperature= 420.881 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.63377 -0.19792 -0.57800 -0.03508 0.04721 -0.00640 -447.72889 135.62708 671.10363 0.00760 0.00000 0.00000 0.00000 - C -0.00350 -0.20836 -0.46129 -0.08708 -0.03099 -0.01379 -275.38330 496.64272 -848.78564 0.00297 0.00000 0.00000 0.00000 - C 6.33388 1.04092 -0.50942 0.01176 -0.01421 -0.01023 71.95624 -662.18586 246.71904 -0.01563 0.00000 0.00000 0.00000 - C 7.78034 0.98865 -0.49756 -0.03109 0.01643 0.01051 -818.37493 434.10858 101.45195 0.00181 0.00000 0.00000 0.00000 - C 2.88468 0.20531 10.40366 0.01970 -0.00861 0.03197 238.00390 -850.46796 -469.69663 -0.01533 0.00000 0.00000 0.00000 - C 5.79455 0.13605 10.74951 -0.08714 0.03001 -0.01513 314.36421 535.88177 274.67620 -0.00418 0.00000 0.00000 0.00000 - C 3.61448 1.44162 10.51820 -0.00216 -0.02852 0.00014 330.61162 -428.22207 1020.66406 0.00991 0.00000 0.00000 0.00000 - C 5.01149 1.37797 10.73121 0.03785 0.00879 -0.01473 409.85097 725.72282 9.78014 -0.01887 0.00000 0.00000 0.00000 - C 5.60647 2.26376 -0.59314 0.04590 0.01882 0.00616 -238.20223 356.64995 -72.83588 0.00552 0.00000 0.00000 0.00000 - C -0.08798 2.23172 -0.48368 0.04539 -0.00188 -0.01168 -462.26073 -26.22837 -106.07845 0.01148 0.00000 0.00000 0.00000 - C 6.31026 3.53518 -0.53093 0.02509 -0.06382 -0.00086 -254.03624 -556.24585 -1797.42566 0.00226 0.00000 0.00000 0.00000 - C 7.74026 3.42213 -0.49352 0.00266 0.07102 0.00788 -21.73038 223.12920 -1238.71506 -0.01559 0.00000 0.00000 0.00000 - C 2.92955 2.66726 10.45499 -0.02766 -0.00427 0.00291 -105.35864 137.09137 144.90915 0.00688 0.00000 0.00000 0.00000 - C 5.74901 2.63211 10.71472 -0.03765 -0.02328 0.00418 399.85579 182.53366 714.26475 0.01270 0.00000 0.00000 0.00000 - C 3.62592 3.88745 10.53732 -0.02074 0.01284 -0.01504 -656.86909 -354.40899 -636.97414 0.00442 0.00000 0.00000 0.00000 - C 5.01910 3.84572 10.63054 0.03712 0.01436 0.01539 -104.48105 36.92540 -498.94181 0.00254 0.00000 0.00000 0.00000 - C 1.32576 -0.16989 -0.62699 0.07914 -0.00363 0.00781 -199.82995 -320.01398 -453.26066 0.01970 0.00000 0.00000 0.00000 - C 4.17715 -0.14040 -0.71834 0.03159 -0.02935 0.01441 -408.33919 447.37404 492.17011 0.00012 0.00000 0.00000 0.00000 - C 2.09598 1.04643 -0.64458 -0.03930 0.02585 -0.00615 -600.79514 345.25895 66.47586 -0.01011 0.00000 0.00000 0.00000 - C 3.48231 1.07610 -0.74628 0.02284 0.00374 0.01112 457.56329 -283.56124 805.97232 0.00637 0.00000 0.00000 0.00000 - C 7.15581 0.19828 10.64880 0.01904 0.01525 0.00396 -781.40430 -169.48104 -1133.92703 0.02852 0.00000 0.00000 0.00000 - C 1.47800 0.18212 10.54348 -0.01674 -0.00975 -0.01314 390.97893 284.37548 684.58328 0.00871 0.00000 0.00000 0.00000 - C 7.85747 1.43204 10.57510 0.00694 0.00164 0.02583 -37.68295 -91.56811 -770.06688 -0.01400 0.00000 0.00000 0.00000 - C 0.76901 1.40720 10.55299 0.00030 0.00970 -0.01648 875.55465 311.86475 758.24313 0.01080 0.00000 0.00000 0.00000 - C 1.37858 2.30466 -0.59055 -0.02563 -0.03938 0.00544 805.40651 -364.39364 410.71871 -0.00688 0.00000 0.00000 0.00000 - C 4.24387 2.30276 -0.67623 -0.06222 -0.00634 -0.00075 -636.29305 107.25897 -386.98289 0.00560 0.00000 0.00000 0.00000 - C 2.04395 3.52020 -0.64290 0.03465 0.00491 0.00003 -242.70819 248.10421 130.00206 -0.00072 0.00000 0.00000 0.00000 - C 3.50571 3.53161 -0.64928 -0.01852 0.00158 -0.01394 241.68854 -766.15445 1297.60578 -0.01449 0.00000 0.00000 0.00000 - C 7.14243 2.64551 10.74935 0.02303 0.01738 -0.02863 68.58282 -343.27138 -263.43472 -0.00808 0.00000 0.00000 0.00000 - C 1.48589 2.62676 10.41572 -0.01623 0.02724 0.03000 1072.78388 542.12159 924.56316 -0.02077 0.00000 0.00000 0.00000 - C 7.84098 3.92254 10.62210 0.00809 -0.05749 0.01508 284.63239 -288.61630 91.43462 0.00740 0.00000 0.00000 0.00000 - C 0.71481 3.87280 10.59499 0.05625 -0.00531 -0.02586 329.64453 -45.85129 -168.21250 -0.01066 0.00000 0.00000 0.00000 -32 -time= 937.000 (fs) Energy= -186.53687 (Hartree) Temperature= 456.178 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.62784 -0.19461 -0.57156 -0.02941 0.03620 -0.00882 -592.77253 330.82664 644.65743 0.00606 0.00000 0.00000 0.00000 - C -0.00985 -0.20467 -0.47034 -0.07977 -0.03153 -0.01387 -635.42141 368.52418 -905.81441 0.00149 0.00000 0.00000 0.00000 - C 6.33509 1.03371 -0.50738 0.00273 -0.00290 -0.01029 120.56535 -720.92353 204.42338 -0.01345 0.00000 0.00000 0.00000 - C 7.77087 0.99367 -0.49611 -0.02200 0.01158 0.00909 -946.92041 502.04202 144.89274 0.00514 0.00000 0.00000 0.00000 - C 2.88788 0.19645 10.40028 0.01766 0.00057 0.03394 319.44302 -886.04805 -337.50091 -0.01393 0.00000 0.00000 0.00000 - C 5.79410 0.14265 10.75163 -0.09059 0.02431 -0.01740 -45.94132 659.95504 212.13142 -0.00216 0.00000 0.00000 0.00000 - C 3.61770 1.43616 10.52842 -0.00434 -0.02334 -0.00318 321.66034 -546.13522 1021.25632 0.00319 0.00000 0.00000 0.00000 - C 5.01716 1.38560 10.73070 0.03222 0.00359 -0.01272 566.34801 762.07186 -51.13524 -0.01572 0.00000 0.00000 0.00000 - C 5.60599 2.26811 -0.59361 0.04110 0.00901 0.00383 -48.43327 434.47821 -47.38683 0.00316 0.00000 0.00000 0.00000 - C -0.09073 2.23138 -0.48523 0.04728 0.00225 -0.01189 -274.61839 -34.00663 -154.35829 0.00814 0.00000 0.00000 0.00000 - C 6.30876 3.52698 -0.54894 0.02241 -0.04991 0.00310 -150.30851 -820.08987 -1800.99785 0.00282 0.00000 0.00000 0.00000 - C 7.74015 3.42730 -0.50558 0.00229 0.06520 0.00773 -10.76358 516.77207 -1206.12022 -0.01469 0.00000 0.00000 0.00000 - C 2.92735 2.66846 10.45656 -0.02063 -0.01257 0.00441 -219.73592 119.45754 156.94492 0.00942 0.00000 0.00000 0.00000 - C 5.75146 2.63298 10.72204 -0.03874 -0.01829 0.00096 244.19652 86.27908 731.55480 0.01404 0.00000 0.00000 0.00000 - C 3.61849 3.88444 10.53032 -0.00730 0.01261 -0.01315 -742.63158 -301.32009 -699.17753 0.00763 0.00000 0.00000 0.00000 - C 5.01959 3.84668 10.62619 0.03357 0.01569 0.01713 48.97815 96.29492 -435.31558 -0.00359 0.00000 0.00000 0.00000 - C 1.32703 -0.17324 -0.63120 0.06881 0.00258 0.00926 127.36349 -335.00675 -420.97185 0.01789 0.00000 0.00000 0.00000 - C 4.17437 -0.13714 -0.71282 0.03453 -0.03737 0.01635 -277.74052 326.03308 551.76020 0.00061 0.00000 0.00000 0.00000 - C 2.08835 1.05095 -0.64417 -0.02470 0.01693 -0.00582 -763.27548 452.15885 41.04865 -0.00973 0.00000 0.00000 0.00000 - C 3.48783 1.07342 -0.73776 0.00738 0.00797 0.00947 551.97203 -268.10282 851.93356 0.00651 0.00000 0.00000 0.00000 - C 7.14878 0.19721 10.63763 0.03175 0.01240 0.00581 -702.67970 -106.41472 -1117.56628 0.02851 0.00000 0.00000 0.00000 - C 1.48121 0.18456 10.54978 -0.01648 -0.01134 -0.01519 321.74905 244.08771 630.24335 0.00961 0.00000 0.00000 0.00000 - C 7.85738 1.43119 10.56847 0.01099 -0.00011 0.02655 -9.00989 -84.77951 -663.28930 -0.01601 0.00000 0.00000 0.00000 - C 0.77778 1.41072 10.55989 -0.00584 0.00930 -0.01700 876.77672 351.99369 690.11955 0.00649 0.00000 0.00000 0.00000 - C 1.38557 2.29939 -0.58622 -0.03640 -0.03140 0.00452 699.42129 -527.20874 433.21857 -0.00542 0.00000 0.00000 0.00000 - C 4.23493 2.30357 -0.68013 -0.04760 -0.01012 0.00330 -893.57341 81.06649 -390.08118 0.00710 0.00000 0.00000 0.00000 - C 2.04295 3.52289 -0.64160 0.03813 -0.00182 0.00128 -99.45500 268.41141 130.13638 -0.00066 0.00000 0.00000 0.00000 - C 3.50736 3.52402 -0.63688 -0.02468 0.01327 -0.01774 165.08724 -759.61222 1239.97580 -0.01499 0.00000 0.00000 0.00000 - C 7.14407 2.64280 10.74553 0.02457 0.01860 -0.02702 163.77665 -271.41829 -381.82358 -0.00453 0.00000 0.00000 0.00000 - C 1.49595 2.63331 10.42621 -0.02456 0.02115 0.02742 1005.67189 654.74204 1048.59882 -0.01626 0.00000 0.00000 0.00000 - C 7.84416 3.91728 10.62363 0.00534 -0.05102 0.01288 318.06845 -526.31972 153.76437 0.00385 0.00000 0.00000 0.00000 - C 0.72043 3.87212 10.59224 0.05237 -0.00148 -0.02301 562.20272 -67.80866 -275.12120 -0.01054 0.00000 0.00000 0.00000 -32 -time= 938.000 (fs) Energy= -186.54381 (Hartree) Temperature= 501.613 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.62070 -0.18981 -0.56547 -0.02144 0.02180 -0.01124 -714.38194 480.50642 608.18254 0.00387 0.00000 0.00000 0.00000 - C -0.01951 -0.20229 -0.47998 -0.06604 -0.03001 -0.01407 -965.23521 238.16325 -963.13604 -0.00046 0.00000 0.00000 0.00000 - C 6.33641 1.02639 -0.50576 -0.00697 0.00872 -0.01019 131.82485 -732.90672 161.89049 -0.01020 0.00000 0.00000 0.00000 - C 7.76049 0.99917 -0.49429 -0.01122 0.00660 0.00741 -1037.88273 549.93447 182.49637 0.00876 0.00000 0.00000 0.00000 - C 2.89180 0.18761 10.39831 0.01417 0.00992 0.03537 392.44138 -883.68882 -197.15672 -0.01178 0.00000 0.00000 0.00000 - C 5.78989 0.15026 10.75304 -0.08642 0.01816 -0.01957 -420.48044 760.45610 140.21809 -0.00011 0.00000 0.00000 0.00000 - C 3.62074 1.42973 10.53850 -0.00588 -0.01708 -0.00630 303.71696 -642.63586 1008.11168 -0.00382 0.00000 0.00000 0.00000 - C 5.02415 1.39336 10.72966 0.02323 -0.00177 -0.01087 699.55381 776.90765 -103.70133 -0.01146 0.00000 0.00000 0.00000 - C 5.60720 2.27282 -0.59393 0.03263 -0.00173 0.00143 121.47025 471.72580 -31.54106 0.00079 0.00000 0.00000 0.00000 - C -0.09152 2.23113 -0.48726 0.04616 0.00730 -0.01182 -79.16804 -24.71240 -203.49941 0.00390 0.00000 0.00000 0.00000 - C 6.30818 3.51672 -0.56682 0.01859 -0.03177 0.00710 -57.67635 -1026.44030 -1788.18853 0.00329 0.00000 0.00000 0.00000 - C 7.74014 3.43516 -0.51732 0.00258 0.05541 0.00749 -1.28626 786.35392 -1174.16764 -0.01294 0.00000 0.00000 0.00000 - C 2.92430 2.66913 10.45831 -0.01243 -0.02019 0.00598 -305.05310 67.47908 175.17100 0.01140 0.00000 0.00000 0.00000 - C 5.75230 2.63308 10.72939 -0.03594 -0.01169 -0.00231 84.03242 10.66477 735.53262 0.01444 0.00000 0.00000 0.00000 - C 3.61077 3.88195 10.52279 0.00695 0.01080 -0.01086 -772.82032 -249.18689 -753.51658 0.01059 0.00000 0.00000 0.00000 - C 5.02147 3.84829 10.62255 0.02700 0.01616 0.01830 187.76600 161.18103 -364.48910 -0.00937 0.00000 0.00000 0.00000 - C 1.33115 -0.17649 -0.63503 0.05227 0.00825 0.01101 411.83025 -324.35337 -382.66556 0.01457 0.00000 0.00000 0.00000 - C 4.17302 -0.13542 -0.70663 0.03551 -0.04268 0.01789 -134.99969 171.50192 619.36890 0.00109 0.00000 0.00000 0.00000 - C 2.07969 1.05617 -0.64400 -0.00863 0.00600 -0.00528 -865.40864 522.14246 17.00646 -0.00808 0.00000 0.00000 0.00000 - C 3.49366 1.07107 -0.72885 -0.00809 0.01121 0.00774 582.46155 -235.16925 891.08841 0.00623 0.00000 0.00000 0.00000 - C 7.14307 0.19666 10.62669 0.04031 0.00811 0.00806 -571.43268 -55.14070 -1093.54630 0.02656 0.00000 0.00000 0.00000 - C 1.48375 0.18653 10.55545 -0.01484 -0.01186 -0.01715 253.59730 197.19627 567.46292 0.00989 0.00000 0.00000 0.00000 - C 7.85775 1.43034 10.56293 0.01482 -0.00185 0.02683 36.41477 -85.24914 -553.51905 -0.01687 0.00000 0.00000 0.00000 - C 0.78631 1.41462 10.56609 -0.01170 0.00830 -0.01718 852.61856 390.45537 619.85812 0.00187 0.00000 0.00000 0.00000 - C 1.39106 2.29282 -0.58170 -0.04559 -0.02029 0.00331 548.90823 -657.02559 451.89676 -0.00368 0.00000 0.00000 0.00000 - C 4.22403 2.30396 -0.68390 -0.02959 -0.01354 0.00726 -1090.38608 39.21974 -376.44516 0.00787 0.00000 0.00000 0.00000 - C 2.04354 3.52550 -0.64024 0.03961 -0.00908 0.00264 58.16491 260.88832 135.44801 -0.00054 0.00000 0.00000 0.00000 - C 3.50799 3.51697 -0.62522 -0.02970 0.02381 -0.02102 63.05638 -704.73360 1166.62670 -0.01449 0.00000 0.00000 0.00000 - C 7.14672 2.64086 10.74060 0.02358 0.01839 -0.02481 265.36764 -194.53945 -493.53056 -0.00081 0.00000 0.00000 0.00000 - C 1.50499 2.64073 10.43783 -0.03187 0.01394 0.02431 904.11353 742.19691 1161.98892 -0.01097 0.00000 0.00000 0.00000 - C 7.84757 3.90990 10.62570 0.00343 -0.04168 0.01021 340.13559 -737.26985 207.02146 0.00041 0.00000 0.00000 0.00000 - C 0.72822 3.87138 10.58854 0.04562 0.00236 -0.01967 778.73710 -73.92153 -370.26642 -0.00996 0.00000 0.00000 0.00000 -32 -time= 939.000 (fs) Energy= -186.54934 (Hartree) Temperature= 544.149 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.61267 -0.18410 -0.55986 -0.01199 0.00585 -0.01367 -803.02104 570.64354 561.70739 0.00144 0.00000 0.00000 0.00000 - C -0.03189 -0.20115 -0.49019 -0.04795 -0.02630 -0.01406 -1238.27842 114.10244 -1021.29460 -0.00251 0.00000 0.00000 0.00000 - C 6.33744 1.01942 -0.50456 -0.01666 0.01991 -0.00993 102.99068 -696.87411 119.77407 -0.00630 0.00000 0.00000 0.00000 - C 7.74965 1.00494 -0.49216 0.00054 0.00193 0.00541 -1084.28878 577.20907 213.11429 0.01213 0.00000 0.00000 0.00000 - C 2.89631 0.17918 10.39780 0.00951 0.01902 0.03623 450.99617 -842.66580 -50.92384 -0.00903 0.00000 0.00000 0.00000 - C 5.78211 0.15861 10.75363 -0.07474 0.01155 -0.02167 -777.79363 835.53256 59.31794 0.00178 0.00000 0.00000 0.00000 - C 3.62353 1.42260 10.54832 -0.00670 -0.01008 -0.00915 279.40497 -713.24552 982.04322 -0.01066 0.00000 0.00000 0.00000 - C 5.03211 1.40106 10.72818 0.01143 -0.00696 -0.00919 795.57627 769.60133 -148.66330 -0.00623 0.00000 0.00000 0.00000 - C 5.60976 2.27747 -0.59418 0.02169 -0.01288 -0.00097 256.37401 464.56044 -25.61969 -0.00135 0.00000 0.00000 0.00000 - C -0.09040 2.23119 -0.48978 0.04242 0.01261 -0.01154 111.67400 5.47927 -252.37975 -0.00101 0.00000 0.00000 0.00000 - C 6.30837 3.50514 -0.58441 0.01459 -0.01130 0.01112 19.15350 -1157.80824 -1758.85082 0.00363 0.00000 0.00000 0.00000 - C 7.74024 3.44532 -0.52876 0.00299 0.04220 0.00717 9.37869 1015.42877 -1143.20418 -0.01045 0.00000 0.00000 0.00000 - C 2.92073 2.66897 10.46031 -0.00353 -0.02639 0.00750 -356.46258 -15.98077 199.87571 0.01263 0.00000 0.00000 0.00000 - C 5.75165 2.63271 10.73665 -0.02950 -0.00382 -0.00559 -64.59486 -37.67694 725.98387 0.01380 0.00000 0.00000 0.00000 - C 3.60333 3.87990 10.51480 0.02093 0.00739 -0.00827 -744.08122 -204.52935 -798.41002 0.01317 0.00000 0.00000 0.00000 - C 5.02446 3.85057 10.61966 0.01827 0.01577 0.01892 299.37271 228.00139 -288.80988 -0.01436 0.00000 0.00000 0.00000 - C 1.33743 -0.17939 -0.63840 0.03227 0.01299 0.01263 627.92044 -290.23804 -337.16559 0.01001 0.00000 0.00000 0.00000 - C 4.17314 -0.13547 -0.69969 0.03397 -0.04478 0.01886 11.80522 -4.95065 693.32002 0.00144 0.00000 0.00000 0.00000 - C 2.07068 1.06164 -0.64405 0.00755 -0.00639 -0.00456 -901.09069 546.93683 -4.82124 -0.00528 0.00000 0.00000 0.00000 - C 3.49915 1.06918 -0.71962 -0.02205 0.01284 0.00594 549.01411 -188.82888 923.09367 0.00548 0.00000 0.00000 0.00000 - C 7.13902 0.19645 10.61609 0.04404 0.00307 0.01081 -404.76406 -21.61872 -1060.23309 0.02267 0.00000 0.00000 0.00000 - C 1.48567 0.18801 10.56042 -0.01208 -0.01123 -0.01896 192.21350 148.14155 496.57321 0.00953 0.00000 0.00000 0.00000 - C 7.85872 1.42941 10.55851 0.01812 -0.00352 0.02665 97.69058 -92.88742 -442.59696 -0.01661 0.00000 0.00000 0.00000 - C 0.79435 1.41887 10.57158 -0.01705 0.00664 -0.01698 804.22129 424.75328 548.84518 -0.00281 0.00000 0.00000 0.00000 - C 1.39466 2.28541 -0.57704 -0.05287 -0.00685 0.00194 360.38409 -740.92519 465.56133 -0.00175 0.00000 0.00000 0.00000 - C 4.21190 2.30379 -0.68736 -0.01022 -0.01607 0.01100 -1212.74516 -16.76011 -346.42250 0.00796 0.00000 0.00000 0.00000 - C 2.04576 3.52773 -0.63878 0.03873 -0.01602 0.00405 221.91451 223.32807 146.37848 -0.00037 0.00000 0.00000 0.00000 - C 3.50739 3.51091 -0.61442 -0.03293 0.03237 -0.02369 -59.75102 -606.28457 1079.72853 -0.01306 0.00000 0.00000 0.00000 - C 7.15035 2.63967 10.73464 0.02011 0.01677 -0.02202 362.83435 -118.49651 -596.09450 0.00289 0.00000 0.00000 0.00000 - C 1.51271 2.64873 10.45046 -0.03764 0.00583 0.02079 772.33689 799.82782 1262.51772 -0.00510 0.00000 0.00000 0.00000 - C 7.85111 3.90081 10.62820 0.00259 -0.03008 0.00708 354.28692 -909.59264 249.24964 -0.00264 0.00000 0.00000 0.00000 - C 0.73789 3.87074 10.58402 0.03628 0.00608 -0.01588 967.32853 -64.18288 -451.59432 -0.00904 0.00000 0.00000 0.00000 -32 -time= 940.000 (fs) Energy= -186.55191 (Hartree) Temperature= 571.705 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.60414 -0.17815 -0.55480 -0.00174 -0.00991 -0.01601 -852.60877 594.82607 505.18802 -0.00085 0.00000 0.00000 0.00000 - C -0.04625 -0.20110 -0.50098 -0.02761 -0.02030 -0.01354 -1436.53031 5.33474 -1079.40985 -0.00428 0.00000 0.00000 0.00000 - C 6.33778 1.01327 -0.50377 -0.02553 0.02993 -0.00957 34.09287 -614.56778 78.71867 -0.00220 0.00000 0.00000 0.00000 - C 7.73882 1.01079 -0.48980 0.01247 -0.00210 0.00321 -1082.07008 585.17739 235.48713 0.01472 0.00000 0.00000 0.00000 - C 2.90121 0.17154 10.39879 0.00412 0.02733 0.03650 490.30322 -764.02587 98.85419 -0.00588 0.00000 0.00000 0.00000 - C 5.77124 0.16744 10.75333 -0.05664 0.00452 -0.02367 -1086.81800 883.25639 -30.28859 0.00340 0.00000 0.00000 0.00000 - C 3.62605 1.41505 10.55776 -0.00701 -0.00272 -0.01162 251.68358 -754.95685 944.23183 -0.01693 0.00000 0.00000 0.00000 - C 5.04054 1.40847 10.72631 -0.00235 -0.01174 -0.00773 842.80631 740.81075 -186.64965 -0.00025 0.00000 0.00000 0.00000 - C 5.61322 2.28158 -0.59448 0.00946 -0.02379 -0.00312 346.02377 411.28848 -29.61490 -0.00307 0.00000 0.00000 0.00000 - C -0.08753 2.23176 -0.49279 0.03645 0.01748 -0.01108 287.06189 57.57818 -300.09499 -0.00623 0.00000 0.00000 0.00000 - C 6.30917 3.49309 -0.60154 0.01113 0.00960 0.01504 79.44509 -1204.53392 -1712.86655 0.00368 0.00000 0.00000 0.00000 - C 7.74045 3.45722 -0.53989 0.00293 0.02635 0.00677 21.73710 1189.90624 -1113.55823 -0.00728 0.00000 0.00000 0.00000 - C 2.91702 2.66772 10.46262 0.00541 -0.03070 0.00892 -371.07529 -125.10728 230.90416 0.01297 0.00000 0.00000 0.00000 - C 5.74978 2.63217 10.74368 -0.02015 0.00482 -0.00881 -186.58829 -53.50730 702.88708 0.01216 0.00000 0.00000 0.00000 - C 3.59675 3.87816 10.50648 0.03350 0.00268 -0.00547 -657.55525 -173.97872 -832.58733 0.01523 0.00000 0.00000 0.00000 - C 5.02821 3.85350 10.61755 0.00833 0.01460 0.01895 374.88847 293.19890 -210.59682 -0.01824 0.00000 0.00000 0.00000 - C 1.34504 -0.18176 -0.64125 0.01161 0.01634 0.01386 761.32423 -236.56432 -284.93499 0.00460 0.00000 0.00000 0.00000 - C 4.17466 -0.13737 -0.69198 0.02960 -0.04352 0.01924 152.22638 -190.10182 771.30464 0.00162 0.00000 0.00000 0.00000 - C 2.06198 1.06685 -0.64428 0.02253 -0.01928 -0.00359 -869.88844 520.48821 -23.69115 -0.00163 0.00000 0.00000 0.00000 - C 3.50373 1.06782 -0.71014 -0.03346 0.01248 0.00415 457.82693 -135.75957 947.67330 0.00430 0.00000 0.00000 0.00000 - C 7.13680 0.19636 10.60593 0.04321 -0.00212 0.01401 -222.70285 -8.95812 -1015.54836 0.01709 0.00000 0.00000 0.00000 - C 1.48709 0.18903 10.56460 -0.00844 -0.00945 -0.02055 142.24962 101.68711 418.19073 0.00859 0.00000 0.00000 0.00000 - C 7.86045 1.42834 10.55518 0.02071 -0.00502 0.02602 172.60770 -107.47578 -332.42259 -0.01537 0.00000 0.00000 0.00000 - C 0.80169 1.42339 10.57636 -0.02178 0.00429 -0.01643 733.69457 452.17333 478.66500 -0.00726 0.00000 0.00000 0.00000 - C 1.39608 2.27772 -0.57231 -0.05778 0.00769 0.00039 141.79085 -769.28316 473.56910 0.00025 0.00000 0.00000 0.00000 - C 4.19935 2.30296 -0.69037 0.00856 -0.01728 0.01443 -1255.01884 -83.21974 -300.95666 0.00745 0.00000 0.00000 0.00000 - C 2.04958 3.52930 -0.63715 0.03519 -0.02180 0.00541 382.05005 157.08431 163.13663 -0.00019 0.00000 0.00000 0.00000 - C 3.50543 3.50618 -0.60460 -0.03370 0.03822 -0.02577 -195.90573 -472.48620 981.77393 -0.01088 0.00000 0.00000 0.00000 - C 7.15481 2.63918 10.72777 0.01457 0.01374 -0.01873 445.95384 -49.16293 -687.14485 0.00643 0.00000 0.00000 0.00000 - C 1.51888 2.65697 10.46394 -0.04130 -0.00286 0.01697 616.69887 823.92048 1348.46762 0.00110 0.00000 0.00000 0.00000 - C 7.85476 3.89047 10.63098 0.00294 -0.01690 0.00360 364.99089 -1033.98732 278.54323 -0.00516 0.00000 0.00000 0.00000 - C 0.74907 3.87035 10.57885 0.02484 0.00958 -0.01181 1117.30563 -39.05391 -517.22973 -0.00785 0.00000 0.00000 0.00000 -32 -time= 941.000 (fs) Energy= -186.55092 (Hartree) Temperature= 576.996 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.59554 -0.17262 -0.55041 0.00881 -0.02415 -0.01815 -859.81612 553.81825 439.01031 -0.00273 0.00000 0.00000 0.00000 - C -0.06176 -0.20188 -0.51234 -0.00676 -0.01198 -0.01236 -1550.68555 -78.61508 -1135.38705 -0.00539 0.00000 0.00000 0.00000 - C 6.33706 1.00836 -0.50338 -0.03277 0.03820 -0.00908 -71.45714 -490.84738 39.16765 0.00173 0.00000 0.00000 0.00000 - C 7.72852 1.01656 -0.48732 0.02363 -0.00524 0.00075 -1030.51733 576.46008 248.75568 0.01609 0.00000 0.00000 0.00000 - C 2.90629 0.16503 10.40129 -0.00147 0.03414 0.03622 507.30833 -651.03996 249.75051 -0.00258 0.00000 0.00000 0.00000 - C 5.75803 0.17646 10.75204 -0.03400 -0.00290 -0.02541 -1321.01049 901.90883 -128.13171 0.00472 0.00000 0.00000 0.00000 - C 3.62827 1.40739 10.56672 -0.00692 0.00471 -0.01371 222.70121 -766.22847 896.19785 -0.02225 0.00000 0.00000 0.00000 - C 5.04887 1.41539 10.72413 -0.01708 -0.01568 -0.00642 833.07970 692.25442 -218.62086 0.00616 0.00000 0.00000 0.00000 - C 5.61708 2.28471 -0.59490 -0.00281 -0.03353 -0.00495 385.13061 312.92329 -42.49575 -0.00430 0.00000 0.00000 0.00000 - C -0.08316 2.23306 -0.49625 0.02854 0.02129 -0.01043 437.74315 129.83604 -345.91045 -0.01134 0.00000 0.00000 0.00000 - C 6.31042 3.48145 -0.61804 0.00842 0.02918 0.01879 125.46467 -1164.84283 -1650.68869 0.00324 0.00000 0.00000 0.00000 - C 7.74079 3.47020 -0.55075 0.00196 0.00866 0.00625 33.85323 1298.81316 -1085.56829 -0.00353 0.00000 0.00000 0.00000 - C 2.91354 2.66520 10.46530 0.01373 -0.03280 0.01017 -348.70977 -252.06842 267.78492 0.01234 0.00000 0.00000 0.00000 - C 5.74709 2.63184 10.75035 -0.00895 0.01360 -0.01194 -269.90653 -33.61322 666.47031 0.00960 0.00000 0.00000 0.00000 - C 3.59156 3.87653 10.49793 0.04378 -0.00281 -0.00254 -519.06310 -162.89664 -855.19216 0.01665 0.00000 0.00000 0.00000 - C 5.03230 3.85704 10.61623 -0.00190 0.01265 0.01844 409.33590 353.53979 -132.24696 -0.02083 0.00000 0.00000 0.00000 - C 1.35313 -0.18345 -0.64353 -0.00738 0.01792 0.01453 809.30832 -169.00487 -227.62204 -0.00121 0.00000 0.00000 0.00000 - C 4.17741 -0.14107 -0.68347 0.02238 -0.03912 0.01896 274.58371 -370.06463 850.85087 0.00169 0.00000 0.00000 0.00000 - C 2.05422 1.07126 -0.64467 0.03508 -0.03130 -0.00239 -776.74984 440.74387 -38.52305 0.00242 0.00000 0.00000 0.00000 - C 3.50692 1.06698 -0.70049 -0.04166 0.01008 0.00238 319.46532 -84.19897 964.83121 0.00283 0.00000 0.00000 0.00000 - C 7.13635 0.19618 10.59636 0.03885 -0.00689 0.01748 -44.07429 -17.72566 -957.61413 0.01022 0.00000 0.00000 0.00000 - C 1.48817 0.18965 10.56793 -0.00421 -0.00667 -0.02179 107.33631 62.60129 333.24294 0.00715 0.00000 0.00000 0.00000 - C 7.86303 1.42705 10.55293 0.02233 -0.00628 0.02504 258.22824 -128.23382 -224.82994 -0.01341 0.00000 0.00000 0.00000 - C 0.80812 1.42809 10.58047 -0.02571 0.00135 -0.01557 643.63766 469.88798 410.72306 -0.01120 0.00000 0.00000 0.00000 - C 1.39511 2.27034 -0.56756 -0.05969 0.02173 -0.00129 -97.11586 -737.51181 475.18149 0.00218 0.00000 0.00000 0.00000 - C 4.18715 2.30141 -0.69279 0.02513 -0.01682 0.01743 -1219.63540 -154.69459 -241.29256 0.00643 0.00000 0.00000 0.00000 - C 2.05485 3.52997 -0.63529 0.02871 -0.02564 0.00664 527.54033 66.94208 185.49141 0.00001 0.00000 0.00000 0.00000 - C 3.50208 3.50304 -0.59585 -0.03153 0.04085 -0.02722 -335.23278 -314.48585 875.24584 -0.00813 0.00000 0.00000 0.00000 - C 7.15987 2.63925 10.72012 0.00765 0.00946 -0.01511 506.20046 7.61123 -764.58148 0.00968 0.00000 0.00000 0.00000 - C 1.52334 2.66509 10.47813 -0.04238 -0.01182 0.01300 445.91908 812.07792 1418.62636 0.00729 0.00000 0.00000 0.00000 - C 7.85853 3.87943 10.63392 0.00436 -0.00274 -0.00009 377.12398 -1103.87855 293.43276 -0.00705 0.00000 0.00000 0.00000 - C 0.76127 3.87036 10.57319 0.01190 0.01272 -0.00758 1220.01398 0.53252 -566.05804 -0.00648 0.00000 0.00000 0.00000 -32 -time= 942.000 (fs) Energy= -186.54677 (Hartree) Temperature= 559.377 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.58731 -0.16808 -0.54678 0.01929 -0.03600 -0.02000 -823.39972 453.93431 363.94634 -0.00400 0.00000 0.00000 0.00000 - C -0.07755 -0.20316 -0.52420 0.01325 -0.00154 -0.01049 -1578.62345 -128.17492 -1186.49296 -0.00562 0.00000 0.00000 0.00000 - C 6.33499 1.00503 -0.50337 -0.03761 0.04414 -0.00852 -206.93110 -332.94253 1.62506 0.00520 0.00000 0.00000 0.00000 - C 7.71919 1.02211 -0.48480 0.03308 -0.00743 -0.00186 -932.82475 554.79153 251.83087 0.01597 0.00000 0.00000 0.00000 - C 2.91130 0.15993 10.40528 -0.00670 0.03878 0.03539 501.24452 -509.91440 399.50673 0.00061 0.00000 0.00000 0.00000 - C 5.74342 0.18536 10.74971 -0.00907 -0.01048 -0.02677 -1461.59615 889.90561 -233.19731 0.00572 0.00000 0.00000 0.00000 - C 3.63022 1.39992 10.57512 -0.00670 0.01189 -0.01537 194.07505 -746.78351 839.50190 -0.02627 0.00000 0.00000 0.00000 - C 5.05649 1.42167 10.72167 -0.03147 -0.01831 -0.00532 762.46380 627.40806 -245.18063 0.01259 0.00000 0.00000 0.00000 - C 5.62081 2.28645 -0.59553 -0.01412 -0.04109 -0.00640 373.50730 174.28162 -62.98692 -0.00500 0.00000 0.00000 0.00000 - C -0.07760 2.23524 -0.50014 0.01914 0.02372 -0.00964 555.72751 217.84443 -389.03721 -0.01585 0.00000 0.00000 0.00000 - C 6.31202 3.47100 -0.63377 0.00626 0.04585 0.02228 160.27247 -1044.23249 -1572.99616 0.00212 0.00000 0.00000 0.00000 - C 7.74121 3.48355 -0.56134 -0.00021 -0.00986 0.00563 41.93487 1334.58481 -1059.71698 0.00064 0.00000 0.00000 0.00000 - C 2.91062 2.66132 10.46839 0.02070 -0.03263 0.01117 -291.94957 -387.71181 309.81648 0.01084 0.00000 0.00000 0.00000 - C 5.74402 2.63206 10.75652 0.00277 0.02171 -0.01490 -306.90869 22.60467 617.07783 0.00630 0.00000 0.00000 0.00000 - C 3.58818 3.87479 10.48927 0.05108 -0.00838 0.00044 -338.06524 -174.54912 -865.69130 0.01730 0.00000 0.00000 0.00000 - C 5.03632 3.86110 10.61567 -0.01158 0.01004 0.01741 401.46515 405.81875 -56.02524 -0.02203 0.00000 0.00000 0.00000 - C 1.36092 -0.18439 -0.64520 -0.02322 0.01755 0.01459 778.78363 -94.95119 -167.54645 -0.00696 0.00000 0.00000 0.00000 - C 4.18108 -0.14639 -0.67418 0.01275 -0.03208 0.01809 367.11436 -531.81434 929.22924 0.00175 0.00000 0.00000 0.00000 - C 2.04790 1.07437 -0.64515 0.04422 -0.04089 -0.00092 -631.71297 311.29734 -48.39909 0.00635 0.00000 0.00000 0.00000 - C 3.50839 1.06655 -0.69075 -0.04634 0.00591 0.00076 147.23178 -42.55093 974.66744 0.00125 0.00000 0.00000 0.00000 - C 7.13752 0.19572 10.58750 0.03231 -0.01085 0.02098 116.55182 -46.22125 -885.36748 0.00263 0.00000 0.00000 0.00000 - C 1.48907 0.19000 10.57036 0.00031 -0.00302 -0.02264 89.91366 35.01478 243.14862 0.00540 0.00000 0.00000 0.00000 - C 7.86654 1.42551 10.55172 0.02277 -0.00719 0.02373 350.53046 -154.19908 -121.29071 -0.01100 0.00000 0.00000 0.00000 - C 0.81350 1.43284 10.58394 -0.02879 -0.00211 -0.01443 537.33035 475.44982 346.35911 -0.01442 0.00000 0.00000 0.00000 - C 1.39167 2.26387 -0.56286 -0.05788 0.03361 -0.00311 -343.93011 -647.67703 469.83571 0.00384 0.00000 0.00000 0.00000 - C 4.17600 2.29917 -0.69448 0.03852 -0.01468 0.02003 -1115.74069 -224.27290 -169.21858 0.00496 0.00000 0.00000 0.00000 - C 2.06131 3.52958 -0.63316 0.01921 -0.02711 0.00762 646.24229 -39.10336 212.94672 0.00028 0.00000 0.00000 0.00000 - C 3.49742 3.50158 -0.58822 -0.02618 0.03991 -0.02814 -465.58273 -145.59938 762.69904 -0.00496 0.00000 0.00000 0.00000 - C 7.16525 2.63972 10.71185 0.00011 0.00420 -0.01125 537.84468 46.69595 -827.07507 0.01253 0.00000 0.00000 0.00000 - C 1.52605 2.67272 10.49285 -0.04062 -0.02065 0.00892 270.68323 763.20215 1472.37982 0.01309 0.00000 0.00000 0.00000 - C 7.86248 3.86828 10.63685 0.00649 0.01163 -0.00390 395.14214 -1115.23243 293.04133 -0.00833 0.00000 0.00000 0.00000 - C 0.77396 3.87089 10.56721 -0.00171 0.01532 -0.00337 1269.20608 53.09687 -597.39014 -0.00496 0.00000 0.00000 0.00000 -32 -time= 943.000 (fs) Energy= -186.54068 (Hartree) Temperature= 524.462 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.57987 -0.16502 -0.54396 0.02930 -0.04491 -0.02143 -743.65684 305.08812 281.24649 -0.00466 0.00000 0.00000 0.00000 - C -0.09278 -0.20451 -0.53650 0.03150 0.01039 -0.00797 -1523.85829 -134.53656 -1229.85220 -0.00493 0.00000 0.00000 0.00000 - C 6.33137 1.00353 -0.50370 -0.03944 0.04741 -0.00791 -362.42289 -150.43461 -33.60242 0.00805 0.00000 0.00000 0.00000 - C 7.71123 1.02735 -0.48236 0.03995 -0.00871 -0.00461 -796.05401 524.07501 244.15303 0.01432 0.00000 0.00000 0.00000 - C 2.91604 0.15644 10.41074 -0.01109 0.04063 0.03402 473.54741 -349.55326 545.81458 0.00341 0.00000 0.00000 0.00000 - C 5.72843 0.19383 10.74627 0.01582 -0.01783 -0.02760 -1499.11426 846.57020 -343.88585 0.00643 0.00000 0.00000 0.00000 - C 3.63188 1.39295 10.58288 -0.00643 0.01853 -0.01657 166.37306 -697.62094 775.94998 -0.02869 0.00000 0.00000 0.00000 - C 5.06282 1.42718 10.71900 -0.04411 -0.01925 -0.00436 632.35382 551.69723 -267.17970 0.01850 0.00000 0.00000 0.00000 - C 5.62396 2.28650 -0.59643 -0.02366 -0.04530 -0.00749 315.12638 4.40458 -89.45839 -0.00518 0.00000 0.00000 0.00000 - C -0.07125 2.23840 -0.50442 0.00839 0.02460 -0.00867 634.85093 315.94442 -428.89333 -0.01929 0.00000 0.00000 0.00000 - C 6.31388 3.46246 -0.64858 0.00420 0.05844 0.02546 186.15062 -854.65193 -1480.86310 0.00020 0.00000 0.00000 0.00000 - C 7.74162 3.49649 -0.57171 -0.00345 -0.02810 0.00488 41.07014 1293.81637 -1036.42750 0.00502 0.00000 0.00000 0.00000 - C 2.90855 2.65610 10.47195 0.02573 -0.03022 0.01195 -206.38942 -522.62534 355.99397 0.00870 0.00000 0.00000 0.00000 - C 5.74106 2.63319 10.76207 0.01381 0.02821 -0.01769 -295.46742 112.35981 555.47944 0.00243 0.00000 0.00000 0.00000 - C 3.58691 3.87270 10.48063 0.05492 -0.01313 0.00349 -126.89814 -209.20313 -863.85342 0.01704 0.00000 0.00000 0.00000 - C 5.03985 3.86557 10.61583 -0.01999 0.00691 0.01593 353.55938 447.34760 15.96071 -0.02177 0.00000 0.00000 0.00000 - C 1.36775 -0.18462 -0.64627 -0.03516 0.01531 0.01415 682.78033 -22.39436 -107.22392 -0.01226 0.00000 0.00000 0.00000 - C 4.18528 -0.15304 -0.66414 0.00145 -0.02319 0.01668 419.80895 -664.45594 1004.02017 0.00191 0.00000 0.00000 0.00000 - C 2.04341 1.07579 -0.64567 0.04906 -0.04669 0.00087 -448.90693 142.25409 -52.21161 0.00970 0.00000 0.00000 0.00000 - C 3.50795 1.06637 -0.68097 -0.04749 0.00057 -0.00075 -44.38934 -18.12252 977.79539 -0.00019 0.00000 0.00000 0.00000 - C 7.14002 0.19481 10.57952 0.02491 -0.01376 0.02424 250.14132 -91.08550 -798.62409 -0.00507 0.00000 0.00000 0.00000 - C 1.48998 0.19023 10.57186 0.00483 0.00124 -0.02304 91.19392 22.53860 149.53008 0.00354 0.00000 0.00000 0.00000 - C -0.64902 1.42367 10.55149 0.02183 -0.00774 0.02213 444.65709 -183.91574 -23.19370 -0.00835 0.00000 0.00000 0.00000 - C 0.81768 1.43751 10.58680 -0.03083 -0.00587 -0.01305 418.30613 466.74349 286.68926 -0.01671 0.00000 0.00000 0.00000 - C 1.38584 2.25878 -0.55829 -0.05173 0.04187 -0.00509 -583.23956 -508.70476 456.98036 0.00508 0.00000 0.00000 0.00000 - C 4.16643 2.29632 -0.69534 0.04810 -0.01112 0.02222 -956.48575 -284.96117 -86.40792 0.00310 0.00000 0.00000 0.00000 - C 2.06857 3.52807 -0.63072 0.00688 -0.02608 0.00829 725.67610 -151.19209 244.43170 0.00064 0.00000 0.00000 0.00000 - C 3.49168 3.50177 -0.58176 -0.01781 0.03560 -0.02856 -573.83427 19.41032 646.33692 -0.00152 0.00000 0.00000 0.00000 - C 7.17063 2.64036 10.70312 -0.00721 -0.00153 -0.00731 538.30665 64.08573 -873.58106 0.01485 0.00000 0.00000 0.00000 - C 1.52707 2.67950 10.50794 -0.03604 -0.02891 0.00481 102.71575 677.82878 1509.26923 0.01804 0.00000 0.00000 0.00000 - C 7.86670 3.85761 10.63962 0.00892 0.02545 -0.00764 421.98511 -1067.13747 276.92576 -0.00904 0.00000 0.00000 0.00000 - C 0.78658 3.87205 10.56110 -0.01515 0.01725 0.00068 1262.11404 116.43097 -611.31884 -0.00329 0.00000 0.00000 0.00000 -32 -time= 944.000 (fs) Energy= -186.53425 (Hartree) Temperature= 481.913 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.57365 -0.16383 -0.54204 0.03832 -0.05062 -0.02244 -622.51780 119.40532 192.63768 -0.00480 0.00000 0.00000 0.00000 - C -0.10672 -0.20542 -0.54913 0.04737 0.02270 -0.00500 -1393.61471 -91.57056 -1262.80373 -0.00352 0.00000 0.00000 0.00000 - C 6.32611 1.00398 -0.50436 -0.03788 0.04763 -0.00724 -525.49276 45.58205 -66.32275 0.01023 0.00000 0.00000 0.00000 - C 7.70492 1.03223 -0.48011 0.04374 -0.00918 -0.00748 -630.86544 488.05474 225.06923 0.01129 0.00000 0.00000 0.00000 - C 2.92031 0.15462 10.41761 -0.01421 0.03925 0.03208 427.67856 -181.56733 686.45059 0.00560 0.00000 0.00000 0.00000 - C 5.71409 0.20156 10.74169 0.03877 -0.02441 -0.02780 -1433.68628 772.85728 -457.99197 0.00684 0.00000 0.00000 0.00000 - C 3.63328 1.38674 10.58995 -0.00627 0.02435 -0.01729 139.77253 -620.99869 707.41759 -0.02929 0.00000 0.00000 0.00000 - C 5.06732 1.43190 10.71615 -0.05369 -0.01836 -0.00350 449.96624 472.08577 -285.20944 0.02339 0.00000 0.00000 0.00000 - C 5.62614 2.28467 -0.59763 -0.03094 -0.04539 -0.00831 217.29157 -182.89590 -120.43979 -0.00486 0.00000 0.00000 0.00000 - C -0.06455 2.24257 -0.50907 -0.00337 0.02399 -0.00759 669.54999 417.64249 -464.76460 -0.02129 0.00000 0.00000 0.00000 - C 6.31592 3.45633 -0.66234 0.00166 0.06601 0.02823 203.52429 -613.05603 -1375.58658 -0.00247 0.00000 0.00000 0.00000 - C 7.74189 3.50826 -0.58187 -0.00731 -0.04468 0.00408 26.82575 1177.62816 -1016.26216 0.00931 0.00000 0.00000 0.00000 - C 2.90755 2.64962 10.47601 0.02853 -0.02584 0.01249 -99.98907 -647.57776 405.40990 0.00621 0.00000 0.00000 0.00000 - C 5.73868 2.63548 10.76690 0.02298 0.03228 -0.02022 -238.37751 228.97556 482.34449 -0.00178 0.00000 0.00000 0.00000 - C 3.58791 3.87006 10.47214 0.05507 -0.01630 0.00656 100.16444 -263.50156 -849.44279 0.01577 0.00000 0.00000 0.00000 - C 5.04256 3.87033 10.61665 -0.02651 0.00341 0.01409 270.91948 475.91212 81.80844 -0.02007 0.00000 0.00000 0.00000 - C 1.37312 -0.18421 -0.64676 -0.04315 0.01143 0.01328 537.42507 40.89667 -48.72467 -0.01677 0.00000 0.00000 0.00000 - C 4.18954 -0.16064 -0.65341 -0.01046 -0.01332 0.01485 425.79621 -760.35046 1072.98979 0.00221 0.00000 0.00000 0.00000 - C 2.04095 1.07528 -0.64616 0.04920 -0.04787 0.00297 -246.08434 -50.81459 -48.62001 0.01217 0.00000 0.00000 0.00000 - C 3.50554 1.06621 -0.67122 -0.04528 -0.00512 -0.00199 -240.75456 -15.76597 974.69830 -0.00132 0.00000 0.00000 0.00000 - C 7.14355 0.19333 10.57253 0.01767 -0.01547 0.02706 353.11548 -148.00100 -698.41592 -0.01236 0.00000 0.00000 0.00000 - C 1.49109 0.19051 10.57240 0.00903 0.00575 -0.02298 111.17537 27.65794 54.24882 0.00178 0.00000 0.00000 0.00000 - C -0.64367 1.42151 10.55217 0.01935 -0.00789 0.02031 534.91181 -215.91981 68.29482 -0.00562 0.00000 0.00000 0.00000 - C 0.82059 1.44194 10.58913 -0.03174 -0.00974 -0.01152 290.82364 442.47479 232.72564 -0.01795 0.00000 0.00000 0.00000 - C 1.37787 2.25543 -0.55393 -0.04097 0.04562 -0.00724 -797.12044 -335.58831 435.93641 0.00576 0.00000 0.00000 0.00000 - C 4.15886 2.29301 -0.69529 0.05376 -0.00669 0.02392 -757.62972 -330.96250 5.45031 0.00086 0.00000 0.00000 0.00000 - C 2.07611 3.52548 -0.62793 -0.00770 -0.02287 0.00860 754.12295 -259.03293 278.70099 0.00113 0.00000 0.00000 0.00000 - C 3.48521 3.50344 -0.57648 -0.00696 0.02836 -0.02849 -647.47098 166.58348 528.24736 0.00207 0.00000 0.00000 0.00000 - C 7.17572 2.64094 10.69408 -0.01357 -0.00713 -0.00341 508.50515 57.75056 -903.81818 0.01651 0.00000 0.00000 0.00000 - C 1.52661 2.68508 10.52323 -0.02912 -0.03597 0.00070 -46.30100 558.28069 1529.15968 0.02175 0.00000 0.00000 0.00000 - C -0.64871 3.84799 10.64207 0.01103 0.03788 -0.01118 458.86614 -961.90546 245.32479 -0.00925 0.00000 0.00000 0.00000 - C 0.79857 3.87393 10.55502 -0.02747 0.01817 0.00443 1199.46996 187.72123 -608.51222 -0.00154 0.00000 0.00000 0.00000 -32 -time= 945.000 (fs) Energy= -186.52901 (Hartree) Temperature= 442.383 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.56901 -0.16473 -0.54104 0.04570 -0.05303 -0.02303 -464.04934 -89.89774 99.85707 -0.00461 0.00000 0.00000 0.00000 - C -0.11870 -0.20540 -0.56196 0.06013 0.03382 -0.00180 -1197.73530 2.28626 -1283.47747 -0.00174 0.00000 0.00000 0.00000 - C 6.31929 1.00641 -0.50533 -0.03286 0.04460 -0.00653 -682.10869 242.49815 -96.23539 0.01183 0.00000 0.00000 0.00000 - C 7.70042 1.03673 -0.47816 0.04424 -0.00885 -0.01039 -450.00645 450.11907 194.13426 0.00722 0.00000 0.00000 0.00000 - C 2.92400 0.15443 10.42580 -0.01588 0.03467 0.02958 368.93593 -19.28832 819.07495 0.00699 0.00000 0.00000 0.00000 - C 5.70136 0.20828 10.73596 0.05824 -0.02959 -0.02740 -1273.37963 671.94881 -572.94004 0.00694 0.00000 0.00000 0.00000 - C 3.63442 1.38153 10.59631 -0.00616 0.02902 -0.01752 113.88347 -520.32567 635.93175 -0.02796 0.00000 0.00000 0.00000 - C 5.06960 1.43586 10.71315 -0.05920 -0.01581 -0.00270 227.99772 396.19828 -299.66693 0.02689 0.00000 0.00000 0.00000 - C 5.62703 2.28096 -0.59918 -0.03577 -0.04089 -0.00892 89.39407 -370.54088 -154.80253 -0.00409 0.00000 0.00000 0.00000 - C -0.05800 2.24774 -0.51403 -0.01583 0.02208 -0.00641 655.62752 516.82129 -496.12264 -0.02161 0.00000 0.00000 0.00000 - C 6.31802 3.45292 -0.67493 -0.00161 0.06833 0.03057 210.38797 -340.11607 -1258.85144 -0.00569 0.00000 0.00000 0.00000 - C 7.74186 3.51819 -0.59186 -0.01104 -0.05808 0.00328 -3.36530 992.90417 -999.37686 0.01318 0.00000 0.00000 0.00000 - C 2.90773 2.64208 10.48058 0.02895 -0.01974 0.01277 17.96767 -754.41048 457.03410 0.00366 0.00000 0.00000 0.00000 - C 5.73724 2.63910 10.77088 0.02953 0.03323 -0.02252 -143.35599 362.42775 398.75736 -0.00609 0.00000 0.00000 0.00000 - C 3.59119 3.86675 10.46391 0.05154 -0.01738 0.00973 327.85178 -330.88379 -822.31128 0.01351 0.00000 0.00000 0.00000 - C 5.04418 3.87523 10.61805 -0.03059 -0.00023 0.01201 161.31491 490.01605 140.07504 -0.01698 0.00000 0.00000 0.00000 - C 1.37671 -0.18333 -0.64670 -0.04755 0.00647 0.01208 359.02330 88.14783 6.19636 -0.02024 0.00000 0.00000 0.00000 - C 4.19336 -0.16879 -0.64206 -0.02167 -0.00324 0.01270 382.55202 -815.41173 1134.38005 0.00263 0.00000 0.00000 0.00000 - C 2.04052 1.07280 -0.64652 0.04471 -0.04436 0.00533 -42.64831 -248.74400 -36.33425 0.01365 0.00000 0.00000 0.00000 - C 3.50126 1.06585 -0.66156 -0.03996 -0.01047 -0.00302 -427.94792 -36.94892 966.46014 -0.00205 0.00000 0.00000 0.00000 - C 7.14781 0.19121 10.56667 0.01126 -0.01596 0.02920 426.20908 -211.96906 -586.54261 -0.01878 0.00000 0.00000 0.00000 - C 1.49257 0.19102 10.57199 0.01260 0.01011 -0.02241 148.52217 51.43016 -40.75314 0.00030 0.00000 0.00000 0.00000 - C -0.63752 1.41903 10.55370 0.01525 -0.00764 0.01831 614.94511 -248.53051 152.26850 -0.00297 0.00000 0.00000 0.00000 - C 0.82218 1.44596 10.59098 -0.03134 -0.01351 -0.00985 159.59883 402.22020 185.08176 -0.01806 0.00000 0.00000 0.00000 - C 1.36820 2.25396 -0.54987 -0.02594 0.04478 -0.00954 -966.50307 -146.98869 406.01443 0.00588 0.00000 0.00000 0.00000 - C 4.15350 2.28943 -0.69424 0.05570 -0.00210 0.02519 -535.34681 -358.61337 104.33902 -0.00171 0.00000 0.00000 0.00000 - C 2.08333 3.52194 -0.62479 -0.02362 -0.01798 0.00852 722.29239 -353.57930 314.27283 0.00169 0.00000 0.00000 0.00000 - C 3.47845 3.50628 -0.57237 0.00537 0.01897 -0.02795 -676.21382 283.84980 410.46982 0.00566 0.00000 0.00000 0.00000 - C 7.18024 2.64122 10.68490 -0.01835 -0.01189 0.00031 452.42910 28.27677 -917.91787 0.01737 0.00000 0.00000 0.00000 - C 1.52494 2.68918 10.53855 -0.02056 -0.04124 -0.00332 -166.66574 409.54911 1532.05073 0.02394 0.00000 0.00000 0.00000 - C -0.64367 3.83993 10.64406 0.01235 0.04809 -0.01439 504.48009 -805.28546 199.11185 -0.00897 0.00000 0.00000 0.00000 - C 0.80943 3.87656 10.54911 -0.03781 0.01786 0.00778 1085.91324 262.84031 -590.17757 0.00022 0.00000 0.00000 0.00000 -32 -time= 946.000 (fs) Energy= -186.52601 (Hartree) Temperature= 414.655 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.56626 -0.16782 -0.54099 0.05060 -0.05215 -0.02320 -275.08076 -309.16976 4.67398 -0.00433 0.00000 0.00000 0.00000 - C -0.12819 -0.20398 -0.57487 0.06918 0.04202 0.00140 -949.11059 142.12690 -1290.87574 0.00002 0.00000 0.00000 0.00000 - C 6.31111 1.01068 -0.50656 -0.02472 0.03820 -0.00585 -817.94706 426.89982 -123.19407 0.01294 0.00000 0.00000 0.00000 - C 7.69775 1.04086 -0.47665 0.04167 -0.00787 -0.01325 -267.05950 413.52059 151.22011 0.00257 0.00000 0.00000 0.00000 - C 2.92703 0.15567 10.43521 -0.01601 0.02732 0.02652 303.30266 124.06300 941.40184 0.00749 0.00000 0.00000 0.00000 - C 5.69103 0.21377 10.72910 0.07326 -0.03273 -0.02640 -1032.55917 549.60425 -686.16636 0.00666 0.00000 0.00000 0.00000 - C 3.63530 1.37753 10.60194 -0.00616 0.03231 -0.01730 88.45501 -400.35384 563.51980 -0.02472 0.00000 0.00000 0.00000 - C 5.06943 1.43917 10.71005 -0.05996 -0.01210 -0.00189 -16.75098 330.81665 -310.76745 0.02878 0.00000 0.00000 0.00000 - C 5.62644 2.27557 -0.60110 -0.03832 -0.03195 -0.00942 -58.48390 -539.59367 -191.64886 -0.00286 0.00000 0.00000 0.00000 - C -0.05210 2.25382 -0.51926 -0.02851 0.01903 -0.00522 590.19873 608.09158 -522.59392 -0.02023 0.00000 0.00000 0.00000 - C 6.32006 3.45235 -0.68625 -0.00566 0.06563 0.03246 203.74128 -57.59712 -1132.41750 -0.00912 0.00000 0.00000 0.00000 - C 7.74137 3.52572 -0.60172 -0.01375 -0.06675 0.00262 -49.00187 752.78144 -985.75477 0.01627 0.00000 0.00000 0.00000 - C 2.90911 2.63372 10.48568 0.02713 -0.01226 0.01279 137.66742 -836.03923 509.86147 0.00131 0.00000 0.00000 0.00000 - C 5.73703 2.64410 10.77394 0.03305 0.03090 -0.02456 -21.23815 499.79956 305.68119 -0.01028 0.00000 0.00000 0.00000 - C 3.59660 3.86273 10.45609 0.04457 -0.01625 0.01298 540.96952 -402.76327 -782.03108 0.01037 0.00000 0.00000 0.00000 - C 5.04452 3.88012 10.61994 -0.03184 -0.00377 0.00979 34.84053 489.06585 189.78612 -0.01262 0.00000 0.00000 0.00000 - C 1.37834 -0.18218 -0.64614 -0.04891 0.00100 0.01068 162.45745 114.87553 56.20614 -0.02255 0.00000 0.00000 0.00000 - C 4.19629 -0.17708 -0.63020 -0.03085 0.00635 0.01040 292.98766 -828.79308 1186.91728 0.00306 0.00000 0.00000 0.00000 - C 2.04194 1.06847 -0.64667 0.03612 -0.03697 0.00782 142.23467 -432.14571 -14.23586 0.01427 0.00000 0.00000 0.00000 - C 3.49533 1.06504 -0.65202 -0.03184 -0.01479 -0.00378 -593.12284 -80.24286 954.00447 -0.00236 0.00000 0.00000 0.00000 - C 7.15254 0.18843 10.56201 0.00592 -0.01528 0.03065 472.79221 -277.96383 -465.76702 -0.02401 0.00000 0.00000 0.00000 - C 1.49458 0.19195 10.57066 0.01522 0.01388 -0.02134 200.64270 93.22234 -133.34247 -0.00082 0.00000 0.00000 0.00000 - C -0.63074 1.41623 10.55598 0.00956 -0.00703 0.01615 678.01768 -280.14318 228.00508 -0.00048 0.00000 0.00000 0.00000 - C 0.82248 1.44942 10.59242 -0.02955 -0.01696 -0.00812 30.04602 346.35719 144.38165 -0.01702 0.00000 0.00000 0.00000 - C 1.35746 2.25434 -0.54620 -0.00765 0.04007 -0.01184 -1073.75077 38.14830 366.62103 0.00549 0.00000 0.00000 0.00000 - C 4.15045 2.28575 -0.69216 0.05423 0.00195 0.02593 -305.03715 -367.30579 208.51859 -0.00450 0.00000 0.00000 0.00000 - C 2.08958 3.51766 -0.62129 -0.03949 -0.01209 0.00811 624.64875 -427.91141 349.54689 0.00223 0.00000 0.00000 0.00000 - C 3.47191 3.50990 -0.56942 0.01785 0.00833 -0.02694 -653.97041 362.28787 294.96220 0.00910 0.00000 0.00000 0.00000 - C 7.18401 2.64101 10.67573 -0.02104 -0.01511 0.00382 376.57696 -20.87274 -916.60492 0.01732 0.00000 0.00000 0.00000 - C 1.52243 2.69157 10.55374 -0.01131 -0.04412 -0.00715 -251.63567 239.03575 1518.38319 0.02446 0.00000 0.00000 0.00000 - C -0.63811 3.83387 10.64546 0.01243 0.05521 -0.01716 555.56363 -606.46414 139.68081 -0.00824 0.00000 0.00000 0.00000 - C 0.81873 3.87992 10.54354 -0.04549 0.01601 0.01071 929.60595 336.66303 -557.97182 0.00182 0.00000 0.00000 0.00000 -32 -time= 947.000 (fs) Energy= -186.52570 (Hartree) Temperature= 403.734 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.56560 -0.17307 -0.54190 0.05234 -0.04805 -0.02292 -65.84614 -524.78959 -91.16420 -0.00414 0.00000 0.00000 0.00000 - C -0.13482 -0.20082 -0.58772 0.07398 0.04575 0.00450 -663.06349 315.86483 -1285.02730 0.00138 0.00000 0.00000 0.00000 - C 6.30191 1.01653 -0.50803 -0.01408 0.02850 -0.00515 -920.10465 584.82765 -147.29807 0.01361 0.00000 0.00000 0.00000 - C 7.69680 1.04467 -0.47569 0.03658 -0.00620 -0.01600 -94.73030 380.98612 96.50786 -0.00218 0.00000 0.00000 0.00000 - C 2.92941 0.15804 10.44572 -0.01476 0.01797 0.02295 237.15483 237.01654 1051.14378 0.00705 0.00000 0.00000 0.00000 - C 5.68374 0.21791 10.72115 0.08320 -0.03345 -0.02490 -729.64476 414.26038 -795.24625 0.00583 0.00000 0.00000 0.00000 - C 3.63593 1.37486 10.60687 -0.00624 0.03389 -0.01665 63.01840 -266.78071 492.05191 -0.01970 0.00000 0.00000 0.00000 - C 5.06678 1.44198 10.70686 -0.05564 -0.00806 -0.00108 -264.62386 280.79191 -318.48739 0.02897 0.00000 0.00000 0.00000 - C 5.62428 2.26885 -0.60340 -0.03892 -0.01937 -0.00981 -216.86262 -671.69599 -230.53042 -0.00119 0.00000 0.00000 0.00000 - C -0.04737 2.26069 -0.52470 -0.04053 0.01502 -0.00409 472.36413 686.75093 -544.11313 -0.01730 0.00000 0.00000 0.00000 - C 6.32187 3.45449 -0.69623 -0.01012 0.05861 0.03389 180.38429 213.74842 -998.14686 -0.01232 0.00000 0.00000 0.00000 - C 7.74031 3.53049 -0.61147 -0.01473 -0.06937 0.00211 -105.81841 476.81201 -974.86359 0.01829 0.00000 0.00000 0.00000 - C 2.91161 2.62485 10.49130 0.02339 -0.00371 0.01258 249.86656 -886.73184 562.82993 -0.00063 0.00000 0.00000 0.00000 - C 5.73819 2.65037 10.77598 0.03346 0.02546 -0.02633 115.44844 627.53643 204.19752 -0.01410 0.00000 0.00000 0.00000 - C 3.60385 3.85803 10.44881 0.03466 -0.01314 0.01635 725.27872 -469.95365 -728.27842 0.00657 0.00000 0.00000 0.00000 - C 5.04356 3.88486 10.62225 -0.03002 -0.00697 0.00751 -96.78622 473.46652 230.34961 -0.00719 0.00000 0.00000 0.00000 - C 1.37794 -0.18099 -0.64513 -0.04782 -0.00434 0.00917 -39.72863 119.01396 100.45190 -0.02362 0.00000 0.00000 0.00000 - C 4.19795 -0.18511 -0.61790 -0.03688 0.01494 0.00801 165.45792 -802.53668 1229.98749 0.00340 0.00000 0.00000 0.00000 - C 2.04486 1.06262 -0.64648 0.02437 -0.02691 0.01028 291.60114 -584.99265 18.18085 0.01427 0.00000 0.00000 0.00000 - C 3.48808 1.06363 -0.64263 -0.02136 -0.01770 -0.00421 -724.74219 -141.40780 938.47010 -0.00231 0.00000 0.00000 0.00000 - C 7.15752 0.18502 10.55862 0.00171 -0.01351 0.03131 497.28639 -341.12970 -338.95620 -0.02779 0.00000 0.00000 0.00000 - C 1.49722 0.19346 10.56845 0.01666 0.01663 -0.01986 263.62129 150.60244 -221.49252 -0.00151 0.00000 0.00000 0.00000 - C -0.62356 1.41314 10.55892 0.00241 -0.00607 0.01391 717.58537 -309.20335 294.85382 0.00179 0.00000 0.00000 0.00000 - C 0.82156 1.45218 10.59353 -0.02631 -0.01989 -0.00639 -92.09830 276.22832 110.86847 -0.01489 0.00000 0.00000 0.00000 - C 1.34641 2.25637 -0.54303 0.01222 0.03265 -0.01398 -1105.36128 203.79913 317.74158 0.00467 0.00000 0.00000 0.00000 - C 4.14964 2.28216 -0.68900 0.04972 0.00498 0.02607 -80.79390 -359.24593 315.79585 -0.00736 0.00000 0.00000 0.00000 - C 2.09419 3.51288 -0.61746 -0.05367 -0.00582 0.00741 461.42526 -477.90788 383.16083 0.00261 0.00000 0.00000 0.00000 - C 3.46611 3.51387 -0.56759 0.02887 -0.00271 -0.02550 -580.12036 396.72259 183.63842 0.01218 0.00000 0.00000 0.00000 - C 7.18690 2.64018 10.66672 -0.02149 -0.01634 0.00705 289.62077 -83.34142 -900.72361 0.01629 0.00000 0.00000 0.00000 - C 1.51944 2.69213 10.56863 -0.00231 -0.04419 -0.01078 -298.34859 56.59798 1488.88136 0.02329 0.00000 0.00000 0.00000 - C -0.63204 3.83009 10.64615 0.01091 0.05877 -0.01944 606.98204 -378.18168 68.81781 -0.00709 0.00000 0.00000 0.00000 - C 0.82614 3.88395 10.53840 -0.04993 0.01258 0.01322 741.57814 402.87270 -513.60112 0.00311 0.00000 0.00000 0.00000 -32 -time= 948.000 (fs) Energy= -186.52778 (Hartree) Temperature= 410.047 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.56710 -0.18030 -0.54376 0.05034 -0.04077 -0.02214 150.58311 -723.43203 -185.81466 -0.00414 0.00000 0.00000 0.00000 - C -0.13839 -0.19577 -0.60038 0.07443 0.04419 0.00743 -357.13424 505.02612 -1266.30659 0.00205 0.00000 0.00000 0.00000 - C 6.29213 1.02355 -0.50972 -0.00176 0.01590 -0.00452 -978.28953 702.65483 -168.48679 0.01384 0.00000 0.00000 0.00000 - C 7.69737 1.04823 -0.47538 0.02974 -0.00399 -0.01854 56.56402 355.34020 30.46820 -0.00659 0.00000 0.00000 0.00000 - C 2.93117 0.16115 10.45718 -0.01239 0.00767 0.01890 176.16928 311.30228 1146.14947 0.00569 0.00000 0.00000 0.00000 - C 5.67988 0.22067 10.71217 0.08790 -0.03160 -0.02299 -385.61675 275.94624 -898.11116 0.00432 0.00000 0.00000 0.00000 - C 3.63630 1.37359 10.61110 -0.00640 0.03359 -0.01564 37.26592 -126.65853 423.31269 -0.01314 0.00000 0.00000 0.00000 - C 5.06184 1.44446 10.70363 -0.04644 -0.00448 -0.00029 -494.61062 247.48509 -322.83533 0.02754 0.00000 0.00000 0.00000 - C 5.62050 2.26133 -0.60611 -0.03789 -0.00424 -0.01005 -377.74769 -751.78712 -270.98019 0.00091 0.00000 0.00000 0.00000 - C -0.04432 2.26818 -0.53031 -0.05082 0.01026 -0.00302 304.84304 748.86093 -560.92768 -0.01322 0.00000 0.00000 0.00000 - C 6.32325 3.45905 -0.70481 -0.01441 0.04817 0.03475 138.58891 456.07495 -857.94248 -0.01482 0.00000 0.00000 0.00000 - C 7.73864 3.53239 -0.62113 -0.01367 -0.06550 0.00177 -166.67524 190.01788 -966.05415 0.01909 0.00000 0.00000 0.00000 - C 2.91507 2.61583 10.49745 0.01808 0.00556 0.01211 346.62183 -902.07175 614.93932 -0.00206 0.00000 0.00000 0.00000 - C 5.74072 2.65770 10.77694 0.03095 0.01751 -0.02772 253.82211 732.80073 95.41595 -0.01733 0.00000 0.00000 0.00000 - C 3.61254 3.85278 10.44221 0.02240 -0.00854 0.01975 868.60534 -524.26428 -660.58676 0.00241 0.00000 0.00000 0.00000 - C 5.04135 3.88930 10.62486 -0.02505 -0.00958 0.00528 -220.86330 444.67292 261.51666 -0.00093 0.00000 0.00000 0.00000 - C 1.37557 -0.17998 -0.64375 -0.04480 -0.00906 0.00761 -237.40766 101.06781 138.46490 -0.02345 0.00000 0.00000 0.00000 - C 4.19808 -0.19252 -0.60526 -0.03906 0.02217 0.00556 13.00365 -740.74304 1263.21903 0.00350 0.00000 0.00000 0.00000 - C 2.04878 1.05566 -0.64588 0.01063 -0.01561 0.01252 392.38825 -696.22857 60.77412 0.01393 0.00000 0.00000 0.00000 - C 3.47995 1.06148 -0.63342 -0.00912 -0.01906 -0.00436 -812.99937 -214.58492 921.14908 -0.00200 0.00000 0.00000 0.00000 - C 7.16256 0.18105 10.55653 -0.00148 -0.01072 0.03124 504.41726 -396.97961 -209.39914 -0.02996 0.00000 0.00000 0.00000 - C 1.50054 0.19565 10.56541 0.01672 0.01796 -0.01795 332.52751 219.37212 -303.50670 -0.00178 0.00000 0.00000 0.00000 - C -0.61629 1.40979 10.56245 -0.00589 -0.00480 0.01161 727.59713 -334.27961 352.44255 0.00379 0.00000 0.00000 0.00000 - C 0.81956 1.45412 10.59438 -0.02159 -0.02213 -0.00469 -200.82535 193.98219 84.55559 -0.01178 0.00000 0.00000 0.00000 - C 1.33586 2.25976 -0.54043 0.03140 0.02377 -0.01584 -1054.79156 338.80719 260.03300 0.00353 0.00000 0.00000 0.00000 - C 4.15089 2.27877 -0.68476 0.04253 0.00672 0.02562 124.83212 -338.66595 423.68674 -0.01005 0.00000 0.00000 0.00000 - C 2.09659 3.50786 -0.61332 -0.06442 0.00030 0.00649 239.55501 -501.97006 413.88392 0.00270 0.00000 0.00000 0.00000 - C 3.46150 3.51772 -0.56680 0.03690 -0.01332 -0.02364 -460.70051 385.53901 78.32294 0.01470 0.00000 0.00000 0.00000 - C 7.18891 2.63867 10.65801 -0.01962 -0.01539 0.00994 200.81749 -150.89418 -871.49469 0.01427 0.00000 0.00000 0.00000 - C 1.51636 2.69087 10.58307 0.00563 -0.04132 -0.01422 -307.86663 -126.11140 1444.39952 0.02057 0.00000 0.00000 0.00000 - C -0.62552 3.82874 10.64603 0.00780 0.05854 -0.02115 652.13068 -135.17687 -11.45916 -0.00556 0.00000 0.00000 0.00000 - C 0.83150 3.88850 10.53381 -0.05095 0.00776 0.01538 535.19580 454.89745 -458.82821 0.00394 0.00000 0.00000 0.00000 -32 -time= 949.000 (fs) Energy= -186.53140 (Hartree) Temperature= 429.694 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.57069 -0.18922 -0.54653 0.04450 -0.03044 -0.02078 358.76432 -891.97636 -277.25327 -0.00427 0.00000 0.00000 0.00000 - C -0.13888 -0.18889 -0.61274 0.07062 0.03754 0.01015 -49.36084 687.73455 -1235.48364 0.00193 0.00000 0.00000 0.00000 - C 6.28228 1.03124 -0.51159 0.01134 0.00122 -0.00401 -985.51184 768.41245 -187.05646 0.01357 0.00000 0.00000 0.00000 - C 7.69917 1.05162 -0.47584 0.02177 -0.00134 -0.02078 179.54312 338.84716 -46.09619 -0.01033 0.00000 0.00000 0.00000 - C 2.93242 0.16458 10.46943 -0.00923 -0.00248 0.01451 124.96289 343.02259 1224.40743 0.00350 0.00000 0.00000 0.00000 - C 5.67966 0.22213 10.70224 0.08746 -0.02746 -0.02058 -22.16692 145.31748 -993.05064 0.00207 0.00000 0.00000 0.00000 - C 3.63641 1.37372 10.61469 -0.00658 0.03121 -0.01425 10.84940 12.20719 358.75300 -0.00545 0.00000 0.00000 0.00000 - C 5.05497 1.44675 10.70039 -0.03297 -0.00200 0.00040 -686.58748 228.94899 -323.91187 0.02470 0.00000 0.00000 0.00000 - C 5.61515 2.25364 -0.60924 -0.03537 0.01188 -0.01008 -534.35326 -769.30060 -312.44342 0.00341 0.00000 0.00000 0.00000 - C -0.04338 2.27609 -0.53604 -0.05806 0.00484 -0.00210 94.74393 791.29282 -573.32106 -0.00847 0.00000 0.00000 0.00000 - C 6.32404 3.46560 -0.71195 -0.01792 0.03519 0.03497 79.03242 655.23065 -714.14931 -0.01628 0.00000 0.00000 0.00000 - C 7.73641 3.53158 -0.63072 -0.01073 -0.05558 0.00161 -223.14109 -80.79738 -958.64625 0.01866 0.00000 0.00000 0.00000 - C 2.91929 2.60704 10.50411 0.01171 0.01516 0.01134 421.41754 -879.07338 665.11027 -0.00292 0.00000 0.00000 0.00000 - C 5.74454 2.66575 10.77675 0.02597 0.00789 -0.02875 381.83756 805.18070 -19.10760 -0.01977 0.00000 0.00000 0.00000 - C 3.62215 3.84719 10.43642 0.00852 -0.00300 0.02315 961.26239 -559.55962 -578.82789 -0.00180 0.00000 0.00000 0.00000 - C 5.03810 3.89335 10.62770 -0.01704 -0.01145 0.00314 -324.38304 405.06947 283.43550 0.00583 0.00000 0.00000 0.00000 - C 1.37134 -0.17934 -0.64205 -0.04021 -0.01274 0.00606 -422.61345 63.59518 170.03174 -0.02207 0.00000 0.00000 0.00000 - C 4.19659 -0.19901 -0.59240 -0.03724 0.02775 0.00299 -148.44782 -649.07358 1286.32189 0.00328 0.00000 0.00000 0.00000 - C 2.05315 1.04805 -0.64475 -0.00379 -0.00429 0.01438 436.38941 -760.77881 112.64289 0.01341 0.00000 0.00000 0.00000 - C 3.47145 1.05855 -0.62439 0.00409 -0.01886 -0.00417 -850.65475 -293.38868 903.23570 -0.00159 0.00000 0.00000 0.00000 - C 7.16754 0.17663 10.55572 -0.00383 -0.00702 0.03041 498.31711 -441.29706 -80.14129 -0.03046 0.00000 0.00000 0.00000 - C 1.50456 0.19859 10.56163 0.01532 0.01757 -0.01571 401.70670 293.62070 -377.61301 -0.00166 0.00000 0.00000 0.00000 - C -0.60925 1.40625 10.56645 -0.01493 -0.00328 0.00933 703.28569 -354.12083 400.55800 0.00548 0.00000 0.00000 0.00000 - C 0.81666 1.45515 10.59503 -0.01555 -0.02354 -0.00309 -290.03312 102.50245 65.26656 -0.00791 0.00000 0.00000 0.00000 - C 1.32661 2.26413 -0.53848 0.04763 0.01447 -0.01720 -924.91223 437.10473 194.62559 0.00211 0.00000 0.00000 0.00000 - C 4.15390 2.27566 -0.67947 0.03305 0.00731 0.02455 300.70504 -310.86435 529.70889 -0.01230 0.00000 0.00000 0.00000 - C 2.09632 3.50285 -0.60891 -0.07036 0.00593 0.00544 -26.73578 -500.70814 440.83735 0.00247 0.00000 0.00000 0.00000 - C 3.45842 3.52103 -0.56700 0.04078 -0.02292 -0.02139 -308.09902 330.46635 -19.29472 0.01645 0.00000 0.00000 0.00000 - C 7.19011 2.63653 10.64971 -0.01577 -0.01241 0.01246 119.73337 -214.52651 -830.29199 0.01137 0.00000 0.00000 0.00000 - C 1.51352 2.68790 10.59693 0.01195 -0.03570 -0.01749 -284.55990 -296.93201 1385.70701 0.01653 0.00000 0.00000 0.00000 - C -0.61867 3.82980 10.64504 0.00326 0.05460 -0.02230 684.42088 106.84788 -98.81792 -0.00373 0.00000 0.00000 0.00000 - C 0.83474 3.89337 10.52986 -0.04858 0.00195 0.01723 324.58877 486.99596 -395.13527 0.00421 0.00000 0.00000 0.00000 -32 -time= 950.000 (fs) Energy= -186.53534 (Hartree) Temperature= 455.627 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.57612 -0.19940 -0.55016 0.03495 -0.01723 -0.01871 542.76418 -1017.83162 -363.08235 -0.00432 0.00000 0.00000 0.00000 - C -0.13646 -0.18046 -0.62467 0.06312 0.02681 0.01258 242.62413 842.93208 -1193.43986 0.00107 0.00000 0.00000 0.00000 - C 6.27289 1.03897 -0.51362 0.02424 -0.01428 -0.00370 -938.62295 773.44134 -203.57372 0.01263 0.00000 0.00000 0.00000 - C 7.70186 1.05495 -0.47716 0.01341 0.00155 -0.02265 269.59520 333.31851 -131.94927 -0.01320 0.00000 0.00000 0.00000 - C 2.93329 0.16791 10.48227 -0.00554 -0.01158 0.00983 86.83820 332.76305 1284.47059 0.00066 0.00000 0.00000 0.00000 - C 5.68305 0.22245 10.69146 0.08220 -0.02171 -0.01772 339.45126 31.77747 -1078.04472 -0.00085 0.00000 0.00000 0.00000 - C 3.63625 1.37513 10.61768 -0.00674 0.02680 -0.01268 -16.34613 141.25769 299.89362 0.00285 0.00000 0.00000 0.00000 - C 5.04674 1.44895 10.69717 -0.01615 -0.00091 0.00089 -822.87531 220.67350 -322.19900 0.02079 0.00000 0.00000 0.00000 - C 5.60835 2.24644 -0.61278 -0.03127 0.02736 -0.00974 -680.57301 -720.16822 -354.06193 0.00614 0.00000 0.00000 0.00000 - C -0.04483 2.28421 -0.54186 -0.06098 -0.00121 -0.00127 -145.27978 811.28989 -581.91952 -0.00356 0.00000 0.00000 0.00000 - C 6.32409 3.47361 -0.71765 -0.02005 0.02051 0.03444 4.96147 800.73182 -569.48160 -0.01647 0.00000 0.00000 0.00000 - C 7.73373 3.52848 -0.64024 -0.00654 -0.04091 0.00158 -267.46267 -310.58545 -951.91150 0.01718 0.00000 0.00000 0.00000 - C 2.92399 2.59887 10.51123 0.00460 0.02473 0.01033 469.87676 -816.38045 712.05678 -0.00320 0.00000 0.00000 0.00000 - C 5.74944 2.67413 10.77537 0.01906 -0.00244 -0.02932 489.24309 837.82037 -137.89706 -0.02131 0.00000 0.00000 0.00000 - C 3.63212 3.84147 10.43159 -0.00609 0.00295 0.02641 996.52939 -571.95553 -483.05642 -0.00576 0.00000 0.00000 0.00000 - C 5.03416 3.89693 10.63066 -0.00640 -0.01244 0.00114 -394.79155 357.74443 296.50628 0.01266 0.00000 0.00000 0.00000 - C 1.36545 -0.17923 -0.64010 -0.03429 -0.01503 0.00457 -588.83010 10.92321 195.17916 -0.01957 0.00000 0.00000 0.00000 - C 4.19357 -0.20435 -0.57941 -0.03183 0.03138 0.00024 -302.40368 -534.32625 1298.74857 0.00269 0.00000 0.00000 0.00000 - C 2.05736 1.04027 -0.64303 -0.01762 0.00613 0.01575 420.74593 -778.53130 172.16048 0.01273 0.00000 0.00000 0.00000 - C 3.46311 1.05484 -0.61553 0.01721 -0.01742 -0.00374 -833.72642 -371.37913 886.05677 -0.00120 0.00000 0.00000 0.00000 - C 7.17237 0.17193 10.55618 -0.00554 -0.00251 0.02887 482.50548 -470.31306 45.66687 -0.02937 0.00000 0.00000 0.00000 - C 1.50921 0.20225 10.55721 0.01247 0.01533 -0.01316 465.07275 366.27806 -442.47197 -0.00120 0.00000 0.00000 0.00000 - C -0.60284 1.40257 10.57085 -0.02417 -0.00149 0.00710 641.56853 -367.69999 439.19688 0.00680 0.00000 0.00000 0.00000 - C 0.81311 1.45520 10.59556 -0.00855 -0.02401 -0.00162 -354.30607 5.16554 52.55830 -0.00355 0.00000 0.00000 0.00000 - C 1.31933 2.26910 -0.53724 0.05883 0.00540 -0.01804 -727.94440 496.93623 123.58424 0.00046 0.00000 0.00000 0.00000 - C 4.15827 2.27286 -0.67315 0.02166 0.00697 0.02289 437.37818 -280.62946 631.29749 -0.01381 0.00000 0.00000 0.00000 - C 2.09315 3.49809 -0.60428 -0.07057 0.01094 0.00425 -317.61983 -476.18737 463.40645 0.00200 0.00000 0.00000 0.00000 - C 3.45702 3.52339 -0.56807 0.03991 -0.03097 -0.01879 -139.48290 235.70843 -107.66164 0.01723 0.00000 0.00000 0.00000 - C 7.19065 2.63387 10.64192 -0.01041 -0.00784 0.01460 54.56767 -265.84240 -778.70638 0.00775 0.00000 0.00000 0.00000 - C 1.51117 2.68346 10.61006 0.01637 -0.02794 -0.02060 -235.13420 -444.55336 1313.45497 0.01148 0.00000 0.00000 0.00000 - C -0.61170 3.83313 10.64313 -0.00234 0.04740 -0.02286 697.90699 332.57311 -190.95510 -0.00167 0.00000 0.00000 0.00000 - C 0.83598 3.89832 10.52662 -0.04309 -0.00428 0.01874 123.76978 495.04886 -323.82542 0.00392 0.00000 0.00000 0.00000 -32 -time= 951.000 (fs) Energy= -186.53839 (Hartree) Temperature= 479.552 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.58299 -0.21029 -0.55457 0.02242 -0.00156 -0.01586 687.27799 -1089.08612 -440.40721 -0.00404 0.00000 0.00000 0.00000 - C -0.13142 -0.17093 -0.63609 0.05255 0.01362 0.01480 503.59834 953.77311 -1141.36351 -0.00030 0.00000 0.00000 0.00000 - C 6.26451 1.04612 -0.51581 0.03602 -0.02890 -0.00367 -838.36738 714.41519 -218.81504 0.01084 0.00000 0.00000 0.00000 - C 7.70511 1.05835 -0.47942 0.00512 0.00435 -0.02415 325.06748 339.72880 -225.56561 -0.01513 0.00000 0.00000 0.00000 - C 2.93393 0.17076 10.49553 -0.00168 -0.01887 0.00505 63.94740 284.89947 1325.18265 -0.00259 0.00000 0.00000 0.00000 - C 5.68985 0.22187 10.67995 0.07276 -0.01512 -0.01442 679.32946 -57.99783 -1151.24509 -0.00427 0.00000 0.00000 0.00000 - C 3.63581 1.37765 10.62016 -0.00678 0.02054 -0.01090 -44.17583 252.07395 247.51597 0.01116 0.00000 0.00000 0.00000 - C 5.03785 1.45112 10.69399 0.00271 -0.00113 0.00109 -889.61809 216.90469 -318.45567 0.01619 0.00000 0.00000 0.00000 - C 5.60025 2.24037 -0.61672 -0.02520 0.04053 -0.00895 -809.83254 -607.04986 -394.26769 0.00883 0.00000 0.00000 0.00000 - C -0.04880 2.29227 -0.54773 -0.05877 -0.00769 -0.00053 -397.38569 806.27380 -587.11721 0.00110 0.00000 0.00000 0.00000 - C 6.32331 3.48246 -0.72192 -0.02039 0.00466 0.03310 -77.89833 885.52119 -427.04158 -0.01537 0.00000 0.00000 0.00000 - C 7.73079 3.52368 -0.64969 -0.00204 -0.02329 0.00166 -294.48992 -479.73429 -945.33030 0.01489 0.00000 0.00000 0.00000 - C 2.92888 2.59173 10.51877 -0.00283 0.03378 0.00909 488.90269 -714.14043 754.83283 -0.00292 0.00000 0.00000 0.00000 - C 5.75512 2.68241 10.77278 0.01093 -0.01260 -0.02934 568.08503 827.71425 -259.05305 -0.02187 0.00000 0.00000 0.00000 - C 3.64183 3.83587 10.42785 -0.02054 0.00882 0.02942 971.38064 -559.77425 -373.80950 -0.00927 0.00000 0.00000 0.00000 - C 5.02994 3.89999 10.63368 0.00616 -0.01255 -0.00074 -421.23285 306.29192 301.26000 0.01912 0.00000 0.00000 0.00000 - C 1.35815 -0.17975 -0.63795 -0.02716 -0.01584 0.00319 -730.59108 -51.23874 214.12459 -0.01608 0.00000 0.00000 0.00000 - C 4.18923 -0.20839 -0.56642 -0.02375 0.03280 -0.00275 -433.99029 -404.59374 1299.78433 0.00177 0.00000 0.00000 0.00000 - C 2.06084 1.03274 -0.64065 -0.02963 0.01513 0.01660 347.90946 -753.17991 237.31027 0.01175 0.00000 0.00000 0.00000 - C 3.45548 1.05040 -0.60682 0.02900 -0.01492 -0.00305 -762.55445 -443.39700 870.64289 -0.00099 0.00000 0.00000 0.00000 - C 7.17696 0.16712 10.55783 -0.00668 0.00267 0.02672 459.62705 -480.71513 165.08693 -0.02681 0.00000 0.00000 0.00000 - C 1.51438 0.20655 10.55224 0.00832 0.01128 -0.01037 516.63394 429.65704 -496.84176 -0.00047 0.00000 0.00000 0.00000 - C -0.59742 1.39884 10.57553 -0.03280 0.00050 0.00503 541.63506 -373.86561 468.61827 0.00769 0.00000 0.00000 0.00000 - C 0.80922 1.45426 10.59602 -0.00096 -0.02348 -0.00031 -389.63884 -94.12027 45.90123 0.00097 0.00000 0.00000 0.00000 - C 1.31449 2.27430 -0.53675 0.06363 -0.00316 -0.01835 -484.70593 519.23857 49.03126 -0.00137 0.00000 0.00000 0.00000 - C 4.16354 2.27034 -0.66589 0.00883 0.00607 0.02069 526.93977 -251.80540 725.99596 -0.01428 0.00000 0.00000 0.00000 - C 2.08705 3.49378 -0.59947 -0.06502 0.01523 0.00298 -609.38959 -430.97425 481.04712 0.00144 0.00000 0.00000 0.00000 - C 3.45728 3.52446 -0.56993 0.03459 -0.03700 -0.01588 25.56091 107.65949 -185.31855 0.01695 0.00000 0.00000 0.00000 - C 7.19077 2.63089 10.63474 -0.00415 -0.00228 0.01630 11.55963 -298.26874 -718.29562 0.00366 0.00000 0.00000 0.00000 - C 1.50949 2.67786 10.62235 0.01879 -0.01881 -0.02348 -167.45334 -560.08601 1228.34755 0.00582 0.00000 0.00000 0.00000 - C -0.60481 3.83842 10.64028 -0.00848 0.03752 -0.02278 688.23289 528.53350 -285.44184 0.00051 0.00000 0.00000 0.00000 - C 0.83544 3.90310 10.52416 -0.03502 -0.01027 0.01991 -54.36358 477.34259 -246.31264 0.00309 0.00000 0.00000 0.00000 -32 -time= 952.000 (fs) Energy= -186.53962 (Hartree) Temperature= 494.206 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.59079 -0.22125 -0.55963 0.00777 0.01594 -0.01225 779.97064 -1095.53569 -505.97773 -0.00315 0.00000 0.00000 0.00000 - C -0.12421 -0.16083 -0.64689 0.03961 -0.00035 0.01668 720.85958 1010.08558 -1080.19027 -0.00195 0.00000 0.00000 0.00000 - C 6.25761 1.05207 -0.51815 0.04563 -0.04089 -0.00403 -689.44978 594.90678 -233.97946 0.00809 0.00000 0.00000 0.00000 - C 7.70857 1.06192 -0.48267 -0.00265 0.00661 -0.02523 346.24141 357.70583 -325.43691 -0.01611 0.00000 0.00000 0.00000 - C 2.93450 0.17283 10.50899 0.00209 -0.02395 0.00023 57.02516 206.88402 1346.07352 -0.00594 0.00000 0.00000 0.00000 - C 5.69965 0.22066 10.66784 0.05988 -0.00856 -0.01070 980.16333 -120.51764 -1210.88010 -0.00793 0.00000 0.00000 0.00000 - C 3.63508 1.38102 10.62218 -0.00647 0.01287 -0.00899 -72.19446 336.98188 202.45530 0.01883 0.00000 0.00000 0.00000 - C 5.02906 1.45324 10.69085 0.02206 -0.00238 0.00092 -878.40211 212.23265 -313.95602 0.01130 0.00000 0.00000 0.00000 - C 5.59111 2.23597 -0.62103 -0.01671 0.04991 -0.00762 -914.01913 -439.49621 -431.26390 0.01110 0.00000 0.00000 0.00000 - C -0.05521 2.30001 -0.55363 -0.05131 -0.01443 0.00017 -640.36447 774.49440 -589.33636 0.00522 0.00000 0.00000 0.00000 - C 6.32169 3.49151 -0.72482 -0.01883 -0.01178 0.03093 -162.20576 904.79433 -290.19564 -0.01308 0.00000 0.00000 0.00000 - C 7.72776 3.51792 -0.65907 0.00195 -0.00457 0.00179 -302.90092 -576.04549 -938.47669 0.01206 0.00000 0.00000 0.00000 - C 2.93365 2.58599 10.52670 -0.01015 0.04181 0.00766 477.20729 -574.49346 792.40415 -0.00210 0.00000 0.00000 0.00000 - C 5.76125 2.69016 10.76897 0.00221 -0.02196 -0.02885 613.27720 775.60404 -380.37917 -0.02143 0.00000 0.00000 0.00000 - C 3.65069 3.83064 10.42533 -0.03369 0.01437 0.03216 886.48316 -523.32677 -252.19882 -0.01216 0.00000 0.00000 0.00000 - C 5.02599 3.90254 10.63666 0.01953 -0.01183 -0.00262 -395.77017 254.42232 298.17320 0.02471 0.00000 0.00000 0.00000 - C 1.34972 -0.18091 -0.63568 -0.01893 -0.01511 0.00200 -842.88130 -116.73505 227.28830 -0.01176 0.00000 0.00000 0.00000 - C 4.18391 -0.21108 -0.55353 -0.01408 0.03188 -0.00600 -532.16662 -268.99990 1288.40626 0.00061 0.00000 0.00000 0.00000 - C 2.06309 1.02583 -0.63760 -0.03870 0.02251 0.01698 225.38966 -690.63673 305.91850 0.01025 0.00000 0.00000 0.00000 - C 3.44906 1.04535 -0.59824 0.03824 -0.01170 -0.00224 -642.63545 -505.08623 858.01652 -0.00103 0.00000 0.00000 0.00000 - C 7.18128 0.16243 10.56059 -0.00740 0.00831 0.02398 432.01403 -469.66391 275.53426 -0.02300 0.00000 0.00000 0.00000 - C 1.51989 0.21131 10.54684 0.00319 0.00566 -0.00743 551.03381 476.30170 -539.73212 0.00049 0.00000 0.00000 0.00000 - C -0.59336 1.39512 10.58043 -0.04002 0.00271 0.00312 406.01723 -371.81800 489.38976 0.00810 0.00000 0.00000 0.00000 - C 0.80528 1.45235 10.59646 0.00649 -0.02194 0.00082 -393.59263 -191.21152 44.59186 0.00529 0.00000 0.00000 0.00000 - C 1.31227 2.27936 -0.53702 0.06162 -0.01114 -0.01820 -221.61629 506.16493 -26.84658 -0.00326 0.00000 0.00000 0.00000 - C 4.16918 2.26807 -0.65778 -0.00486 0.00487 0.01807 563.45170 -226.71096 811.54425 -0.01349 0.00000 0.00000 0.00000 - C 2.07827 3.49010 -0.59454 -0.05429 0.01880 0.00155 -878.19584 -367.99467 493.33961 0.00099 0.00000 0.00000 0.00000 - C 3.45897 3.52401 -0.57244 0.02572 -0.04054 -0.01264 168.59655 -45.30817 -250.98575 0.01553 0.00000 0.00000 0.00000 - C 7.19071 2.62781 10.62823 0.00231 0.00365 0.01757 -5.61198 -307.68013 -650.89618 -0.00062 0.00000 0.00000 0.00000 - C 1.50860 2.67148 10.63366 0.01935 -0.00910 -0.02612 -89.74733 -637.85302 1131.24038 -0.00008 0.00000 0.00000 0.00000 - C -0.59828 3.84525 10.63648 -0.01459 0.02576 -0.02210 653.17483 683.66721 -379.64762 0.00269 0.00000 0.00000 0.00000 - C 0.83344 3.90744 10.52252 -0.02506 -0.01549 0.02069 -199.15132 434.86789 -163.99653 0.00184 0.00000 0.00000 0.00000 -32 -time= 953.000 (fs) Energy= -186.53868 (Hartree) Temperature= 495.207 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.59891 -0.23154 -0.56519 -0.00775 0.03423 -0.00807 812.10560 -1029.61318 -556.68400 -0.00152 0.00000 0.00000 0.00000 - C -0.11537 -0.15074 -0.65700 0.02483 -0.01353 0.01818 884.63453 1008.63631 -1011.25220 -0.00360 0.00000 0.00000 0.00000 - C 6.25260 1.05632 -0.52066 0.05227 -0.04874 -0.00481 -500.78408 425.83982 -250.68503 0.00439 0.00000 0.00000 0.00000 - C 7.71193 1.06577 -0.48697 -0.00962 0.00791 -0.02589 335.27657 385.03224 -429.80864 -0.01626 0.00000 0.00000 0.00000 - C 2.93515 0.17391 10.52246 0.00552 -0.02670 -0.00450 65.69490 107.88852 1346.99653 -0.00903 0.00000 0.00000 0.00000 - C 5.71192 0.21910 10.65529 0.04449 -0.00271 -0.00668 1227.73789 -155.89182 -1255.16594 -0.01147 0.00000 0.00000 0.00000 - C 3.63409 1.38492 10.62384 -0.00558 0.00447 -0.00708 -98.94219 390.22207 165.24232 0.02526 0.00000 0.00000 0.00000 - C 5.02119 1.45527 10.68775 0.04026 -0.00418 0.00041 -787.16201 202.41974 -310.20172 0.00645 0.00000 0.00000 0.00000 - C 5.58128 2.23364 -0.62566 -0.00558 0.05450 -0.00580 -983.09150 -233.12148 -462.80841 0.01260 0.00000 0.00000 0.00000 - C -0.06373 2.30716 -0.55951 -0.03936 -0.02107 0.00082 -852.48770 714.82419 -588.68744 0.00865 0.00000 0.00000 0.00000 - C 6.31929 3.50007 -0.72644 -0.01542 -0.02807 0.02803 -240.06022 856.10520 -162.34841 -0.00989 0.00000 0.00000 0.00000 - C 7.72481 3.51197 -0.66839 0.00480 0.01361 0.00197 -294.81614 -594.93598 -931.12685 0.00893 0.00000 0.00000 0.00000 - C 2.93800 2.58197 10.53494 -0.01688 0.04826 0.00617 435.26632 -401.62126 824.05036 -0.00075 0.00000 0.00000 0.00000 - C 5.76747 2.69701 10.76398 -0.00634 -0.02990 -0.02785 622.43489 684.83063 -499.71620 -0.02002 0.00000 0.00000 0.00000 - C 3.65817 3.82600 10.42413 -0.04449 0.01941 0.03461 747.18412 -463.91696 -119.27795 -0.01440 0.00000 0.00000 0.00000 - C 5.02284 3.90459 10.63953 0.03239 -0.01051 -0.00457 -315.01076 205.52106 287.31996 0.02896 0.00000 0.00000 0.00000 - C 1.34051 -0.18271 -0.63333 -0.00968 -0.01296 0.00099 -921.11590 -179.21105 235.53611 -0.00682 0.00000 0.00000 0.00000 - C 4.17800 -0.21246 -0.54090 -0.00392 0.02847 -0.00948 -590.35929 -137.19576 1263.55289 -0.00064 0.00000 0.00000 0.00000 - C 2.06374 1.01985 -0.63383 -0.04400 0.02812 0.01695 65.41443 -597.55977 376.09320 0.00802 0.00000 0.00000 0.00000 - C 3.44421 1.03982 -0.58975 0.04387 -0.00801 -0.00136 -484.51188 -553.46566 848.72744 -0.00133 0.00000 0.00000 0.00000 - C 7.18530 0.15807 10.56433 -0.00771 0.01419 0.02080 401.42506 -435.28836 374.65714 -0.01815 0.00000 0.00000 0.00000 - C 1.52553 0.21631 10.54114 -0.00253 -0.00119 -0.00433 564.23153 499.71569 -570.50102 0.00162 0.00000 0.00000 0.00000 - C -0.59096 1.39151 10.58545 -0.04502 0.00515 0.00142 240.55409 -360.61612 502.25201 0.00800 0.00000 0.00000 0.00000 - C 0.80161 1.44953 10.59694 0.01323 -0.01948 0.00173 -366.75255 -281.93088 47.94580 0.00907 0.00000 0.00000 0.00000 - C 1.31260 2.28396 -0.53804 0.05348 -0.01855 -0.01767 33.18032 460.09496 -102.14044 -0.00499 0.00000 0.00000 0.00000 - C 4.17461 2.26601 -0.64892 -0.01865 0.00355 0.01514 543.36911 -206.55665 886.22381 -0.01133 0.00000 0.00000 0.00000 - C 2.06724 3.48720 -0.58954 -0.03957 0.02156 -0.00003 -1102.63992 -290.25732 499.71592 0.00076 0.00000 0.00000 0.00000 - C 3.46172 3.52188 -0.57547 0.01460 -0.04118 -0.00907 274.93141 -212.92477 -303.26933 0.01302 0.00000 0.00000 0.00000 - C 7.19075 2.62488 10.62245 0.00835 0.00939 0.01841 3.94630 -292.58403 -578.29772 -0.00481 0.00000 0.00000 0.00000 - C 1.50850 2.66472 10.64389 0.01818 0.00040 -0.02835 -9.74992 -675.47974 1023.22612 -0.00579 0.00000 0.00000 0.00000 - C -0.59235 3.85315 10.63177 -0.02009 0.01292 -0.02086 592.85061 790.19900 -471.07799 0.00477 0.00000 0.00000 0.00000 - C 0.83042 3.91115 10.52173 -0.01401 -0.01956 0.02105 -302.75364 370.84138 -78.49030 0.00030 0.00000 0.00000 0.00000 -32 -time= 954.000 (fs) Energy= -186.53584 (Hartree) Temperature= 482.284 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.60671 -0.24042 -0.57110 -0.02288 0.05190 -0.00355 780.05898 -888.04847 -590.08075 0.00075 0.00000 0.00000 0.00000 - C -0.10550 -0.14121 -0.66636 0.00861 -0.02482 0.01926 987.27586 952.72223 -936.12288 -0.00501 0.00000 0.00000 0.00000 - C 6.24976 1.05857 -0.52336 0.05538 -0.05158 -0.00604 -284.67093 224.35516 -270.62061 -0.00004 0.00000 0.00000 0.00000 - C 7.71488 1.06995 -0.49234 -0.01548 0.00790 -0.02616 295.50506 417.76659 -536.90617 -0.01572 0.00000 0.00000 0.00000 - C 2.93604 0.17388 10.53574 0.00826 -0.02711 -0.00898 88.50756 -2.47727 1328.35812 -0.01152 0.00000 0.00000 0.00000 - C 5.72604 0.21743 10.64246 0.02753 0.00201 -0.00241 1411.66046 -167.08207 -1282.79992 -0.01457 0.00000 0.00000 0.00000 - C 3.63287 1.38901 10.62520 -0.00381 -0.00382 -0.00516 -122.01552 408.74572 135.93921 0.02997 0.00000 0.00000 0.00000 - C 5.01498 1.45712 10.68466 0.05575 -0.00623 -0.00047 -620.73269 185.14877 -308.55929 0.00190 0.00000 0.00000 0.00000 - C 5.57122 2.23356 -0.63053 0.00794 0.05396 -0.00343 -1006.15591 -7.78477 -486.81825 0.01310 0.00000 0.00000 0.00000 - C -0.07388 2.31344 -0.56537 -0.02431 -0.02716 0.00141 -1015.21361 627.73147 -585.31349 0.01137 0.00000 0.00000 0.00000 - C 6.31625 3.50747 -0.72691 -0.01074 -0.04317 0.02460 -303.80530 740.08669 -46.49015 -0.00616 0.00000 0.00000 0.00000 - C 7.72206 3.50658 -0.67762 0.00628 0.02995 0.00221 -274.98461 -538.63346 -923.03033 0.00570 0.00000 0.00000 0.00000 - C 2.94166 2.57995 10.54343 -0.02259 0.05243 0.00466 365.47093 -202.05470 849.51730 0.00108 0.00000 0.00000 0.00000 - C 5.77344 2.70262 10.75783 -0.01406 -0.03613 -0.02642 596.19615 561.22787 -614.89245 -0.01773 0.00000 0.00000 0.00000 - C 3.66380 3.82216 10.42437 -0.05184 0.02394 0.03680 563.24011 -383.63514 23.78902 -0.01601 0.00000 0.00000 0.00000 - C 5.02102 3.90621 10.64221 0.04328 -0.00890 -0.00670 -181.09589 162.09185 268.38643 0.03150 0.00000 0.00000 0.00000 - C 1.33089 -0.18503 -0.63093 0.00037 -0.00957 0.00026 -961.16979 -232.75535 239.61027 -0.00146 0.00000 0.00000 0.00000 - C 4.17194 -0.21265 -0.52865 0.00576 0.02279 -0.01303 -606.59157 -19.44999 1224.33515 -0.00179 0.00000 0.00000 0.00000 - C 2.06258 1.01504 -0.62937 -0.04506 0.03200 0.01663 -116.52038 -481.28937 446.14460 0.00496 0.00000 0.00000 0.00000 - C 3.44118 1.03395 -0.58132 0.04520 -0.00391 -0.00053 -303.14791 -586.57822 843.05884 -0.00186 0.00000 0.00000 0.00000 - C 7.18899 0.15431 10.56894 -0.00763 0.01989 0.01726 369.53645 -376.58571 460.60861 -0.01249 0.00000 0.00000 0.00000 - C 1.53107 0.22126 10.53525 -0.00831 -0.00878 -0.00115 553.77092 494.82442 -588.45741 0.00289 0.00000 0.00000 0.00000 - C -0.59041 1.38812 10.59053 -0.04704 0.00783 -0.00007 54.40369 -339.30789 508.08538 0.00739 0.00000 0.00000 0.00000 - C 0.79849 1.44590 10.59749 0.01858 -0.01614 0.00243 -312.04796 -362.43614 55.07591 0.01204 0.00000 0.00000 0.00000 - C 1.31515 2.28779 -0.53980 0.04062 -0.02534 -0.01681 254.27490 383.42351 -175.23641 -0.00631 0.00000 0.00000 0.00000 - C 4.17927 2.26409 -0.63943 -0.03168 0.00218 0.01207 466.23446 -191.84332 948.77899 -0.00788 0.00000 0.00000 0.00000 - C 2.05458 3.48519 -0.58454 -0.02232 0.02347 -0.00172 -1266.24608 -201.10659 499.54962 0.00077 0.00000 0.00000 0.00000 - C 3.46507 3.51805 -0.57888 0.00259 -0.03867 -0.00518 335.28312 -383.14810 -340.80190 0.00959 0.00000 0.00000 0.00000 - C 7.19114 2.62235 10.61742 0.01341 0.01452 0.01881 38.47796 -253.75649 -502.20951 -0.00867 0.00000 0.00000 0.00000 - C 1.50915 2.65798 10.65295 0.01556 0.00910 -0.03010 65.41199 -673.78960 905.96770 -0.01095 0.00000 0.00000 0.00000 - C -0.58726 3.86159 10.62620 -0.02455 -0.00026 -0.01909 509.77882 843.63803 -557.36434 0.00658 0.00000 0.00000 0.00000 - C 0.82681 3.91405 10.52182 -0.00272 -0.02237 0.02092 -360.68929 290.00033 8.49870 -0.00141 0.00000 0.00000 0.00000 -32 -time= 955.000 (fs) Energy= -186.53195 (Hartree) Temperature= 459.247 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.61357 -0.24716 -0.57714 -0.03625 0.06708 0.00092 685.44512 -673.45553 -604.80491 0.00333 0.00000 0.00000 0.00000 - C -0.09527 -0.13271 -0.67493 -0.00855 -0.03361 0.01994 1022.85655 850.13015 -856.55030 -0.00607 0.00000 0.00000 0.00000 - C 6.24920 1.05868 -0.52632 0.05481 -0.04938 -0.00764 -55.71787 11.09327 -295.62880 -0.00474 0.00000 0.00000 0.00000 - C 7.71720 1.07446 -0.49879 -0.01996 0.00626 -0.02610 231.49674 450.45453 -645.09608 -0.01460 0.00000 0.00000 0.00000 - C 2.93726 0.17274 10.54865 0.01018 -0.02543 -0.01306 122.66856 -114.55166 1291.20557 -0.01307 0.00000 0.00000 0.00000 - C 5.74130 0.21584 10.62953 0.00995 0.00541 0.00194 1525.47810 -158.75767 -1292.79057 -0.01693 0.00000 0.00000 0.00000 - C 3.63150 1.39294 10.62634 -0.00105 -0.01106 -0.00332 -137.78412 392.95872 114.57579 0.03262 0.00000 0.00000 0.00000 - C 5.01108 1.45871 10.68155 0.06725 -0.00825 -0.00167 -390.23512 159.39678 -310.53717 -0.00223 0.00000 0.00000 0.00000 - C 5.56149 2.23572 -0.63554 0.02281 0.04869 -0.00072 -973.33905 215.34399 -501.06115 0.01254 0.00000 0.00000 0.00000 - C -0.08504 2.31859 -0.57116 -0.00794 -0.03205 0.00181 -1115.73815 515.43443 -579.53415 0.01341 0.00000 0.00000 0.00000 - C 6.31277 3.51309 -0.72636 -0.00565 -0.05566 0.02092 -348.23196 561.61166 55.16939 -0.00233 0.00000 0.00000 0.00000 - C 7.71957 3.50243 -0.68675 0.00657 0.04337 0.00256 -249.03704 -414.80120 -913.92745 0.00250 0.00000 0.00000 0.00000 - C 2.94438 2.58010 10.55212 -0.02679 0.05376 0.00323 272.04959 14.72031 868.75512 0.00331 0.00000 0.00000 0.00000 - C 5.77882 2.70674 10.75058 -0.02033 -0.04052 -0.02464 538.04733 411.84491 -724.17916 -0.01468 0.00000 0.00000 0.00000 - C 3.66729 3.81932 10.42613 -0.05494 0.02794 0.03875 348.90313 -284.62714 175.88874 -0.01705 0.00000 0.00000 0.00000 - C 5.02100 3.90747 10.64462 0.05088 -0.00728 -0.00915 -2.17845 125.29580 240.64428 0.03209 0.00000 0.00000 0.00000 - C 1.32130 -0.18776 -0.62852 0.01095 -0.00522 -0.00016 -959.65901 -272.32230 240.66146 0.00409 0.00000 0.00000 0.00000 - C 4.16611 -0.21190 -0.51695 0.01437 0.01516 -0.01660 -582.78743 74.77947 1170.42600 -0.00270 0.00000 0.00000 0.00000 - C 2.05955 1.01155 -0.62422 -0.04192 0.03413 0.01602 -302.81783 -348.96838 514.85844 0.00115 0.00000 0.00000 0.00000 - C 3.44002 1.02792 -0.57292 0.04209 0.00042 0.00022 -116.27824 -602.74497 840.81243 -0.00249 0.00000 0.00000 0.00000 - C 7.19237 0.15137 10.57426 -0.00716 0.02506 0.01352 337.96311 -294.32392 531.91889 -0.00627 0.00000 0.00000 0.00000 - C 1.53626 0.22584 10.52932 -0.01369 -0.01655 0.00206 519.38763 458.55240 -593.27078 0.00424 0.00000 0.00000 0.00000 - C -0.59181 1.38505 10.59561 -0.04566 0.01071 -0.00129 -140.08073 -306.93413 507.75282 0.00632 0.00000 0.00000 0.00000 - C 0.79614 1.44161 10.59814 0.02203 -0.01214 0.00290 -235.24054 -429.15166 65.08089 0.01397 0.00000 0.00000 0.00000 - C 1.31937 2.29058 -0.54224 0.02487 -0.03128 -0.01571 422.21954 278.67768 -244.78513 -0.00701 0.00000 0.00000 0.00000 - C 4.18263 2.26226 -0.62944 -0.04274 0.00076 0.00901 335.22810 -182.81887 998.64933 -0.00347 0.00000 0.00000 0.00000 - C 2.04100 3.48415 -0.57962 -0.00406 0.02433 -0.00346 -1358.55719 -104.05104 492.40018 0.00092 0.00000 0.00000 0.00000 - C 3.46853 3.51262 -0.58250 -0.00915 -0.03307 -0.00102 345.96920 -543.02889 -362.24781 0.00547 0.00000 0.00000 0.00000 - C 7.19208 2.62041 10.61318 0.01705 0.01878 0.01881 93.90048 -193.71548 -424.47969 -0.01202 0.00000 0.00000 0.00000 - C 1.51045 2.65162 10.66076 0.01179 0.01653 -0.03130 129.73395 -636.16421 781.46411 -0.01520 0.00000 0.00000 0.00000 - C -0.58317 3.87002 10.61984 -0.02761 -0.01299 -0.01689 408.25832 842.59289 -636.32063 0.00801 0.00000 0.00000 0.00000 - C 0.82309 3.91603 10.52277 0.00793 -0.02395 0.02033 -371.92271 197.53007 94.95034 -0.00312 0.00000 0.00000 0.00000 -32 -time= 956.000 (fs) Energy= -186.52819 (Hartree) Temperature= 433.044 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.61892 -0.25112 -0.58315 -0.04664 0.07775 0.00495 535.55666 -396.11600 -601.03750 0.00575 0.00000 0.00000 0.00000 - C -0.08539 -0.12560 -0.68267 -0.02596 -0.03964 0.02014 987.51227 711.16831 -774.14081 -0.00674 0.00000 0.00000 0.00000 - C 6.25091 1.05675 -0.52959 0.05083 -0.04281 -0.00946 170.87815 -193.05694 -327.24917 -0.00913 0.00000 0.00000 0.00000 - C 7.71869 1.07922 -0.50632 -0.02282 0.00292 -0.02567 148.95486 476.33533 -753.02492 -0.01296 0.00000 0.00000 0.00000 - C 2.93891 0.17054 10.56102 0.01105 -0.02190 -0.01667 164.74642 -219.69640 1237.18048 -0.01344 0.00000 0.00000 0.00000 - C 5.75696 0.21448 10.61668 -0.00733 0.00749 0.00627 1566.59940 -136.36601 -1284.79045 -0.01836 0.00000 0.00000 0.00000 - C 3.63008 1.39641 10.62735 0.00271 -0.01655 -0.00163 -142.13147 347.22749 100.82351 0.03304 0.00000 0.00000 0.00000 - C 5.00996 1.45997 10.67838 0.07388 -0.01009 -0.00311 -112.20148 125.28319 -317.46965 -0.00582 0.00000 0.00000 0.00000 - C 5.55269 2.23988 -0.64058 0.03740 0.03975 0.00222 -879.02580 416.68194 -504.05400 0.01097 0.00000 0.00000 0.00000 - C -0.09653 2.32242 -0.57688 0.00819 -0.03508 0.00197 -1148.58140 382.91240 -572.08198 0.01480 0.00000 0.00000 0.00000 - C 6.30905 3.51640 -0.72494 -0.00117 -0.06378 0.01727 -371.59832 331.50695 141.63668 0.00121 0.00000 0.00000 0.00000 - C 7.71735 3.50008 -0.69579 0.00605 0.05301 0.00313 -221.88685 -235.47610 -903.35639 -0.00057 0.00000 0.00000 0.00000 - C 2.94599 2.58247 10.56094 -0.02912 0.05185 0.00197 161.25285 236.98981 882.06815 0.00582 0.00000 0.00000 0.00000 - C 5.78336 2.70919 10.74232 -0.02461 -0.04294 -0.02255 453.99881 244.31236 -826.09597 -0.01101 0.00000 0.00000 0.00000 - C 3.66851 3.81763 10.42949 -0.05332 0.03129 0.04048 121.74827 -169.08855 336.06696 -0.01757 0.00000 0.00000 0.00000 - C 5.02309 3.90842 10.64665 0.05431 -0.00589 -0.01192 208.19137 95.21626 202.78820 0.03068 0.00000 0.00000 0.00000 - C 1.31215 -0.19070 -0.62612 0.02148 -0.00024 -0.00033 -914.38489 -293.88708 239.98266 0.00963 0.00000 0.00000 0.00000 - C 4.16088 -0.21053 -0.50593 0.02159 0.00622 -0.02004 -523.39548 137.46169 1101.76395 -0.00325 0.00000 0.00000 0.00000 - C 2.05479 1.00947 -0.61841 -0.03510 0.03454 0.01528 -476.16319 -207.83213 581.08344 -0.00317 0.00000 0.00000 0.00000 - C 3.44060 1.02191 -0.56450 0.03506 0.00492 0.00079 57.73450 -601.00556 841.69066 -0.00308 0.00000 0.00000 0.00000 - C 7.19546 0.14946 10.58014 -0.00630 0.02918 0.00966 308.36351 -190.69037 587.77616 0.00025 0.00000 0.00000 0.00000 - C 1.54089 0.22974 10.52347 -0.01822 -0.02406 0.00530 462.79029 390.11704 -584.79781 0.00557 0.00000 0.00000 0.00000 - C -0.59510 1.38242 10.60063 -0.04072 0.01378 -0.00229 -328.86163 -262.62847 502.39693 0.00492 0.00000 0.00000 0.00000 - C 0.79470 1.43682 10.59891 0.02335 -0.00768 0.00323 -144.16032 -479.35437 77.05495 0.01473 0.00000 0.00000 0.00000 - C 1.32462 2.29207 -0.54534 0.00803 -0.03588 -0.01442 525.04233 149.35540 -309.78299 -0.00699 0.00000 0.00000 0.00000 - C 4.18421 2.26046 -0.61908 -0.05065 -0.00083 0.00605 158.51689 -179.67475 1035.87842 0.00145 0.00000 0.00000 0.00000 - C 2.02724 3.48411 -0.57484 0.01383 0.02390 -0.00516 -1375.36740 -3.44746 478.07683 0.00104 0.00000 0.00000 0.00000 - C 3.47161 3.50582 -0.58616 -0.01986 -0.02477 0.00331 308.11207 -679.75137 -366.47257 0.00104 0.00000 0.00000 0.00000 - C 7.19372 2.61925 10.60971 0.01896 0.02204 0.01840 164.38065 -116.06553 -346.75081 -0.01473 0.00000 0.00000 0.00000 - C 1.51223 2.64594 10.66728 0.00716 0.02245 -0.03192 178.45459 -567.81995 652.01515 -0.01831 0.00000 0.00000 0.00000 - C -0.58023 3.87791 10.61277 -0.02901 -0.02457 -0.01433 294.07957 788.87491 -706.15906 0.00892 0.00000 0.00000 0.00000 - C 0.81970 3.91701 10.52456 0.01710 -0.02447 0.01931 -339.15521 98.51396 178.98096 -0.00470 0.00000 0.00000 0.00000 -32 -time= 957.000 (fs) Energy= -186.52576 (Hartree) Temperature= 411.772 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.62235 -0.25187 -0.58896 -0.05308 0.08215 0.00833 342.71417 -74.63660 -580.59788 0.00757 0.00000 0.00000 0.00000 - C -0.07659 -0.12013 -0.68958 -0.04259 -0.04301 0.01993 880.18636 547.29232 -690.88012 -0.00704 0.00000 0.00000 0.00000 - C 6.25472 1.05305 -0.53326 0.04393 -0.03294 -0.01137 381.01543 -370.04942 -366.39397 -0.01264 0.00000 0.00000 0.00000 - C 7.71923 1.08410 -0.51491 -0.02399 -0.00194 -0.02492 54.57772 488.40277 -859.17218 -0.01079 0.00000 0.00000 0.00000 - C 2.94102 0.16744 10.57271 0.01070 -0.01670 -0.01969 210.41578 -310.22771 1168.24113 -0.01252 0.00000 0.00000 0.00000 - C 5.77232 0.21343 10.60409 -0.02346 0.00840 0.01041 1536.26729 -105.37197 -1258.91286 -0.01876 0.00000 0.00000 0.00000 - C 3.62877 1.39920 10.62829 0.00731 -0.01969 -0.00011 -130.95228 278.82642 94.04708 0.03125 0.00000 0.00000 0.00000 - C 5.01189 1.46080 10.67508 0.07527 -0.01171 -0.00468 193.22947 83.55999 -330.33789 -0.00883 0.00000 0.00000 0.00000 - C 5.54545 2.24569 -0.64553 0.04970 0.02834 0.00527 -724.40270 581.04063 -494.91000 0.00858 0.00000 0.00000 0.00000 - C -0.10767 2.32480 -0.58252 0.02264 -0.03566 0.00174 -1114.75060 237.87628 -563.97308 0.01551 0.00000 0.00000 0.00000 - C 6.30529 3.51708 -0.72281 0.00173 -0.06602 0.01388 -376.46784 67.82608 212.99689 0.00416 0.00000 0.00000 0.00000 - C 7.71538 3.49992 -0.70469 0.00524 0.05828 0.00395 -196.90129 -16.29090 -890.44600 -0.00341 0.00000 0.00000 0.00000 - C 2.94640 2.58698 10.56984 -0.02933 0.04658 0.00088 40.83542 451.38751 890.17508 0.00841 0.00000 0.00000 0.00000 - C 5.78688 2.70985 10.73313 -0.02661 -0.04338 -0.02029 352.21439 66.78512 -919.36180 -0.00692 0.00000 0.00000 0.00000 - C 3.66752 3.81723 10.43453 -0.04717 0.03392 0.04187 -98.73826 -39.71523 503.39654 -0.01761 0.00000 0.00000 0.00000 - C 5.02741 3.90913 10.64818 0.05325 -0.00493 -0.01492 432.73400 70.88250 153.48923 0.02742 0.00000 0.00000 0.00000 - C 1.30390 -0.19364 -0.62374 0.03120 0.00500 -0.00023 -825.57741 -294.86001 238.58354 0.01488 0.00000 0.00000 0.00000 - C 4.15653 -0.20890 -0.49574 0.02728 -0.00316 -0.02326 -434.12679 163.17764 1018.87476 -0.00346 0.00000 0.00000 0.00000 - C 2.04858 1.00882 -0.61197 -0.02552 0.03318 0.01436 -621.31316 -65.02323 644.22628 -0.00758 0.00000 0.00000 0.00000 - C 3.44262 1.01611 -0.55605 0.02505 0.00945 0.00118 202.66673 -580.64595 844.91817 -0.00344 0.00000 0.00000 0.00000 - C 7.19828 0.14876 10.58641 -0.00507 0.03179 0.00582 282.30281 -70.01651 627.66802 0.00676 0.00000 0.00000 0.00000 - C 1.54476 0.23265 10.51785 -0.02161 -0.03078 0.00851 387.43431 290.66801 -562.90398 0.00678 0.00000 0.00000 0.00000 - C -0.60007 1.38037 10.60556 -0.03247 0.01691 -0.00306 -497.23763 -205.65181 492.88595 0.00336 0.00000 0.00000 0.00000 - C 0.79422 1.43171 10.59982 0.02258 -0.00298 0.00336 -47.62193 -511.09090 90.37335 0.01430 0.00000 0.00000 0.00000 - C 1.33020 2.29208 -0.54904 -0.00825 -0.03855 -0.01294 558.22146 0.99968 -369.42582 -0.00629 0.00000 0.00000 0.00000 - C 4.18370 2.25863 -0.60847 -0.05426 -0.00256 0.00326 -50.91958 -183.10051 1060.88395 0.00633 0.00000 0.00000 0.00000 - C 2.01406 3.48507 -0.57027 0.03009 0.02187 -0.00676 -1318.21781 95.38546 456.71302 0.00097 0.00000 0.00000 0.00000 - C 3.47387 3.49800 -0.58969 -0.02900 -0.01447 0.00765 226.00033 -782.16931 -352.82485 -0.00335 0.00000 0.00000 0.00000 - C 7.19615 2.61900 10.60700 0.01894 0.02423 0.01762 242.74008 -24.93131 -270.70419 -0.01670 0.00000 0.00000 0.00000 - C 1.51431 2.64120 10.67248 0.00200 0.02670 -0.03194 208.03309 -474.98043 520.01620 -0.02010 0.00000 0.00000 0.00000 - C -0.57849 3.88478 10.60512 -0.02867 -0.03427 -0.01152 174.12084 687.28940 -765.42123 0.00920 0.00000 0.00000 0.00000 - C 0.81701 3.91699 10.52715 0.02410 -0.02408 0.01786 -268.48240 -2.63803 258.77664 -0.00605 0.00000 0.00000 0.00000 -32 -time= 958.000 (fs) Energy= -186.52544 (Hartree) Temperature= 402.268 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.62358 -0.24922 -0.59442 -0.05521 0.07928 0.01085 123.27420 265.01895 -546.20054 0.00846 0.00000 0.00000 0.00000 - C -0.06955 -0.11643 -0.69566 -0.05707 -0.04406 0.01938 704.11912 369.45642 -608.49522 -0.00706 0.00000 0.00000 0.00000 - C 6.26034 1.04798 -0.53739 0.03484 -0.02099 -0.01318 562.64983 -506.23223 -413.44668 -0.01481 0.00000 0.00000 0.00000 - C 7.71879 1.08891 -0.52454 -0.02336 -0.00792 -0.02384 -44.60077 480.40168 -962.22211 -0.00803 0.00000 0.00000 0.00000 - C 2.94356 0.16365 10.58357 0.00918 -0.01010 -0.02212 254.67066 -379.25429 1086.80206 -0.01034 0.00000 0.00000 0.00000 - C 5.78672 0.21272 10.59193 -0.03754 0.00833 0.01428 1439.29572 -70.66010 -1215.87983 -0.01815 0.00000 0.00000 0.00000 - C 3.62776 1.40117 10.62923 0.01233 -0.02027 0.00122 -100.74166 197.42463 93.56275 0.02741 0.00000 0.00000 0.00000 - C 5.01694 1.46115 10.67158 0.07155 -0.01322 -0.00627 504.45818 35.13717 -349.69826 -0.01117 0.00000 0.00000 0.00000 - C 5.54026 2.25268 -0.65026 0.05792 0.01564 0.00836 -518.89887 698.22039 -473.16388 0.00561 0.00000 0.00000 0.00000 - C -0.11789 2.32571 -0.58809 0.03455 -0.03341 0.00102 -1021.13228 90.45547 -556.81854 0.01547 0.00000 0.00000 0.00000 - C 6.30160 3.51503 -0.72011 0.00273 -0.06144 0.01086 -369.31405 -205.11864 270.34759 0.00642 0.00000 0.00000 0.00000 - C 7.71363 3.50216 -0.71343 0.00459 0.05878 0.00512 -175.22270 224.67040 -874.13127 -0.00593 0.00000 0.00000 0.00000 - C 2.94559 2.59342 10.57878 -0.02736 0.03818 -0.00006 -80.40680 643.99400 893.79269 0.01083 0.00000 0.00000 0.00000 - C 5.78930 2.70873 10.72310 -0.02613 -0.04188 -0.01791 242.21748 -112.57685 -1003.27345 -0.00264 0.00000 0.00000 0.00000 - C 3.66458 3.81823 10.44129 -0.03709 0.03553 0.04279 -293.76098 100.53697 676.48149 -0.01714 0.00000 0.00000 0.00000 - C 5.03394 3.90963 10.64910 0.04798 -0.00444 -0.01794 652.91380 50.48600 91.79763 0.02264 0.00000 0.00000 0.00000 - C 1.29693 -0.19639 -0.62136 0.03907 0.01017 0.00002 -696.56897 -274.17556 237.61106 0.01949 0.00000 0.00000 0.00000 - C 4.15332 -0.20740 -0.48652 0.03131 -0.01194 -0.02622 -321.34534 150.13097 922.67715 -0.00342 0.00000 0.00000 0.00000 - C 2.04131 1.00955 -0.60494 -0.01431 0.03012 0.01328 -726.82223 72.17963 703.55686 -0.01157 0.00000 0.00000 0.00000 - C 3.44569 1.01069 -0.54755 0.01332 0.01372 0.00146 306.23668 -541.58167 849.77971 -0.00348 0.00000 0.00000 0.00000 - C 7.20089 0.14937 10.59293 -0.00358 0.03245 0.00209 261.35824 61.41589 651.70052 0.01295 0.00000 0.00000 0.00000 - C 1.54774 0.23428 10.51257 -0.02364 -0.03627 0.01170 298.09990 163.42144 -527.72928 0.00774 0.00000 0.00000 0.00000 - C -0.60639 1.37901 10.61036 -0.02150 0.02002 -0.00366 -631.46553 -135.74732 480.21555 0.00182 0.00000 0.00000 0.00000 - C 0.79468 1.42647 10.60086 0.02000 0.00166 0.00334 45.73033 -523.42644 104.25296 0.01274 0.00000 0.00000 0.00000 - C 1.33544 2.29050 -0.55326 -0.02286 -0.03855 -0.01133 524.09564 -158.38763 -422.93565 -0.00510 0.00000 0.00000 0.00000 - C 4.18095 2.25670 -0.59773 -0.05284 -0.00436 0.00055 -275.26753 -193.67255 1074.33367 0.01062 0.00000 0.00000 0.00000 - C 2.00212 3.48693 -0.56598 0.04386 0.01802 -0.00815 -1193.81385 185.82279 428.75542 0.00060 0.00000 0.00000 0.00000 - C 3.47493 3.48958 -0.59290 -0.03636 -0.00307 0.01190 106.12258 -841.99521 -321.21139 -0.00726 0.00000 0.00000 0.00000 - C 7.19936 2.61975 10.60503 0.01705 0.02529 0.01648 321.04176 75.24149 -197.87175 -0.01786 0.00000 0.00000 0.00000 - C 1.51648 2.63755 10.67636 -0.00332 0.02924 -0.03143 216.30824 -364.58762 387.91619 -0.02054 0.00000 0.00000 0.00000 - C -0.57794 3.89023 10.59699 -0.02660 -0.04150 -0.00851 55.60187 545.61703 -813.08448 0.00875 0.00000 0.00000 0.00000 - C 0.81533 3.91596 10.53047 0.02841 -0.02301 0.01602 -168.83268 -102.21523 332.57902 -0.00706 0.00000 0.00000 0.00000 -32 -time= 959.000 (fs) Energy= -186.52739 (Hartree) Temperature= 407.815 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.62253 -0.24329 -0.59944 -0.05323 0.06936 0.01258 -104.99196 592.82141 -501.35409 0.00830 0.00000 0.00000 0.00000 - C -0.06487 -0.11456 -0.70095 -0.06793 -0.04318 0.01854 468.19154 187.28630 -528.40041 -0.00690 0.00000 0.00000 0.00000 - C 6.26741 1.04205 -0.54207 0.02415 -0.00804 -0.01472 706.69689 -593.03209 -467.96245 -0.01544 0.00000 0.00000 0.00000 - C 7.71737 1.09338 -0.53514 -0.02099 -0.01448 -0.02247 -141.18967 447.66823 -1060.79790 -0.00468 0.00000 0.00000 0.00000 - C 2.94649 0.15944 10.59353 0.00654 -0.00234 -0.02400 292.64433 -421.00964 995.33426 -0.00707 0.00000 0.00000 0.00000 - C 5.79956 0.21236 10.58037 -0.04882 0.00749 0.01780 1284.08588 -36.20491 -1156.85457 -0.01662 0.00000 0.00000 0.00000 - C 3.62726 1.40231 10.63021 0.01733 -0.01848 0.00235 -49.74195 113.59382 98.60851 0.02180 0.00000 0.00000 0.00000 - C 5.02494 1.46096 10.66782 0.06317 -0.01467 -0.00778 800.27935 -19.50836 -375.63276 -0.01274 0.00000 0.00000 0.00000 - C 5.53747 2.26031 -0.65465 0.06087 0.00254 0.01142 -279.42043 762.88399 -438.61302 0.00232 0.00000 0.00000 0.00000 - C -0.12667 2.32523 -0.59362 0.04341 -0.02840 -0.00013 -878.27719 -47.68630 -552.61650 0.01462 0.00000 0.00000 0.00000 - C 6.29802 3.51044 -0.71696 0.00210 -0.05023 0.00818 -358.00735 -459.16715 315.23119 0.00806 0.00000 0.00000 0.00000 - C 7.71207 3.50684 -0.72196 0.00427 0.05451 0.00667 -156.22540 467.70240 -852.96737 -0.00805 0.00000 0.00000 0.00000 - C 2.94366 2.60144 10.58772 -0.02338 0.02726 -0.00086 -193.53519 801.85547 893.53543 0.01283 0.00000 0.00000 0.00000 - C 5.79064 2.70587 10.71232 -0.02321 -0.03839 -0.01545 134.17508 -285.71749 -1077.33129 0.00157 0.00000 0.00000 0.00000 - C 3.66011 3.82071 10.44982 -0.02411 0.03577 0.04309 -447.10864 247.44639 853.37464 -0.01614 0.00000 0.00000 0.00000 - C 5.04245 3.90995 10.64928 0.03921 -0.00445 -0.02075 851.31375 32.12145 17.59538 0.01676 0.00000 0.00000 0.00000 - C 1.29158 -0.19871 -0.61899 0.04401 0.01497 0.00036 -535.03859 -232.12936 237.66366 0.02307 0.00000 0.00000 0.00000 - C 4.15140 -0.20639 -0.47837 0.03344 -0.01920 -0.02880 -191.88005 100.77639 814.23844 -0.00327 0.00000 0.00000 0.00000 - C 2.03345 1.01151 -0.59735 -0.00260 0.02535 0.01209 -785.99533 196.71215 758.47189 -0.01465 0.00000 0.00000 0.00000 - C 3.44930 1.00584 -0.53899 0.00120 0.01743 0.00165 361.32114 -484.85134 855.80339 -0.00316 0.00000 0.00000 0.00000 - C 7.20336 0.15133 10.59953 -0.00206 0.03098 -0.00151 246.56337 195.59540 660.30932 0.01847 0.00000 0.00000 0.00000 - C 1.54975 0.23442 10.50777 -0.02423 -0.04021 0.01485 200.38612 13.44857 -479.37363 0.00834 0.00000 0.00000 0.00000 - C -0.61359 1.37848 10.61501 -0.00852 0.02292 -0.00409 -720.32880 -52.99839 465.08948 0.00051 0.00000 0.00000 0.00000 - C 0.79596 1.42131 10.60204 0.01609 0.00604 0.00318 128.44938 -516.54769 118.06442 0.01019 0.00000 0.00000 0.00000 - C 1.33974 2.28732 -0.55796 -0.03496 -0.03535 -0.00957 429.58426 -317.77453 -469.77701 -0.00366 0.00000 0.00000 0.00000 - C 4.17601 2.25458 -0.58697 -0.04639 -0.00601 -0.00211 -493.73188 -211.70493 1076.59131 0.01388 0.00000 0.00000 0.00000 - C 1.99200 3.48953 -0.56203 0.05446 0.01232 -0.00937 -1012.44849 260.31741 395.05953 -0.00009 0.00000 0.00000 0.00000 - C 3.47449 3.48103 -0.59562 -0.04167 0.00847 0.01584 -44.20504 -854.69956 -272.03058 -0.01034 0.00000 0.00000 0.00000 - C 7.20327 2.62155 10.60373 0.01339 0.02527 0.01503 391.54553 179.81766 -129.76025 -0.01816 0.00000 0.00000 0.00000 - C 1.51850 2.63511 10.67894 -0.00840 0.03006 -0.03036 202.58216 -243.70644 257.97181 -0.01966 0.00000 0.00000 0.00000 - C -0.57848 3.89397 10.58851 -0.02303 -0.04579 -0.00535 -54.34779 374.04993 -848.27073 0.00754 0.00000 0.00000 0.00000 - C 0.81481 3.91399 10.53446 0.02978 -0.02140 0.01386 -51.34505 -197.35879 398.79990 -0.00762 0.00000 0.00000 0.00000 -32 -time= 960.000 (fs) Energy= -186.53109 (Hartree) Temperature= 427.081 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.61928 -0.23449 -0.60393 -0.04793 0.05360 0.01367 -325.07777 879.55901 -449.36144 0.00724 0.00000 0.00000 0.00000 - C -0.06299 -0.11447 -0.70546 -0.07379 -0.04067 0.01755 187.36452 8.74127 -451.77363 -0.00666 0.00000 0.00000 0.00000 - C 6.27548 1.03579 -0.54736 0.01244 0.00496 -0.01590 806.55452 -626.27619 -528.84404 -0.01457 0.00000 0.00000 0.00000 - C 7.71509 1.09726 -0.54668 -0.01707 -0.02098 -0.02084 -227.94637 387.78407 -1153.70993 -0.00085 0.00000 0.00000 0.00000 - C 2.94969 0.15513 10.60249 0.00293 0.00634 -0.02526 319.68013 -430.71737 896.08377 -0.00297 0.00000 0.00000 0.00000 - C 5.81038 0.21230 10.56953 -0.05658 0.00602 0.02092 1082.25500 -5.24669 -1083.27487 -0.01434 0.00000 0.00000 0.00000 - C 3.62748 1.40268 10.63130 0.02180 -0.01474 0.00323 21.91285 37.15711 108.29830 0.01484 0.00000 0.00000 0.00000 - C 5.03555 1.46016 10.66375 0.05095 -0.01615 -0.00904 1061.46399 -80.18616 -407.80642 -0.01348 0.00000 0.00000 0.00000 - C 5.53719 2.26804 -0.65856 0.05832 -0.01042 0.01441 -27.73811 773.37247 -391.41477 -0.00103 0.00000 0.00000 0.00000 - C -0.13366 2.32358 -0.59915 0.04917 -0.02111 -0.00171 -698.77107 -165.12509 -553.18532 0.01293 0.00000 0.00000 0.00000 - C 6.29452 3.50377 -0.71346 0.00067 -0.03354 0.00578 -349.32043 -666.86762 349.03469 0.00921 0.00000 0.00000 0.00000 - C 7.71068 3.51377 -0.73022 0.00415 0.04581 0.00854 -138.57392 693.04258 -825.40900 -0.00966 0.00000 0.00000 0.00000 - C 2.94076 2.61058 10.59662 -0.01769 0.01481 -0.00163 -290.17887 914.53251 889.93394 0.01415 0.00000 0.00000 0.00000 - C 5.79102 2.70143 10.70091 -0.01807 -0.03301 -0.01293 38.23505 -444.46356 -1141.22400 0.00548 0.00000 0.00000 0.00000 - C 3.65464 3.82466 10.46014 -0.00943 0.03427 0.04256 -546.76311 395.31831 1031.48863 -0.01457 0.00000 0.00000 0.00000 - C 5.05259 3.91009 10.64860 0.02793 -0.00486 -0.02304 1013.46026 13.72901 -68.22031 0.01025 0.00000 0.00000 0.00000 - C 1.28805 -0.20041 -0.61659 0.04525 0.01905 0.00065 -353.06845 -170.25460 239.13674 0.02528 0.00000 0.00000 0.00000 - C 4.15087 -0.20617 -0.47142 0.03344 -0.02411 -0.03090 -53.61393 21.39244 695.13628 -0.00317 0.00000 0.00000 0.00000 - C 2.02548 1.01453 -0.58927 0.00874 0.01909 0.01075 -796.74373 301.52586 808.43747 -0.01642 0.00000 0.00000 0.00000 - C 3.45296 1.00171 -0.53037 -0.01019 0.02013 0.00177 366.31163 -412.80245 862.61735 -0.00255 0.00000 0.00000 0.00000 - C 7.20574 0.15457 10.60607 -0.00076 0.02732 -0.00496 238.07859 323.68720 654.02817 0.02297 0.00000 0.00000 0.00000 - C 1.55075 0.23289 10.50359 -0.02349 -0.04224 0.01788 100.21507 -152.81428 -418.00910 0.00845 0.00000 0.00000 0.00000 - C -0.62115 1.37890 10.61949 0.00539 0.02537 -0.00440 -755.53680 41.74539 448.14630 -0.00041 0.00000 0.00000 0.00000 - C 0.79791 1.41639 10.60335 0.01142 0.00985 0.00287 195.00429 -491.59678 131.20374 0.00684 0.00000 0.00000 0.00000 - C 1.34259 2.28268 -0.56306 -0.04416 -0.02884 -0.00771 285.03735 -463.94808 -509.38161 -0.00218 0.00000 0.00000 0.00000 - C 4.16916 2.25221 -0.57629 -0.03565 -0.00718 -0.00475 -685.50491 -236.56878 1067.86183 0.01585 0.00000 0.00000 0.00000 - C 1.98413 3.49264 -0.55847 0.06149 0.00512 -0.01040 -787.25138 311.25824 356.30474 -0.00100 0.00000 0.00000 0.00000 - C 3.47232 3.47284 -0.59769 -0.04472 0.01909 0.01937 -216.48322 -819.70821 -206.55627 -0.01240 0.00000 0.00000 0.00000 - C 7.20774 2.62439 10.60305 0.00822 0.02400 0.01327 446.92428 284.27678 -67.65121 -0.01759 0.00000 0.00000 0.00000 - C 1.52018 2.63392 10.68027 -0.01285 0.02918 -0.02881 167.85544 -119.42335 132.43589 -0.01759 0.00000 0.00000 0.00000 - C -0.57997 3.89582 10.57980 -0.01822 -0.04675 -0.00204 -149.56941 184.73501 -870.42248 0.00563 0.00000 0.00000 0.00000 - C 0.81553 3.91113 10.53902 0.02823 -0.01941 0.01142 71.78851 -285.85805 456.09656 -0.00764 0.00000 0.00000 0.00000 -32 -time= 961.000 (fs) Energy= -186.53553 (Hartree) Temperature= 454.781 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.61405 -0.22348 -0.60786 -0.04024 0.03411 0.01422 -523.24803 1101.16437 -392.88685 0.00559 0.00000 0.00000 0.00000 - C -0.06417 -0.11607 -0.70926 -0.07384 -0.03672 0.01652 -117.70494 -159.39347 -379.26043 -0.00637 0.00000 0.00000 0.00000 - C 6.28406 1.02973 -0.55331 0.00026 0.01729 -0.01663 857.98994 -605.77586 -594.60515 -0.01247 0.00000 0.00000 0.00000 - C 7.71211 1.10027 -0.55908 -0.01182 -0.02668 -0.01903 -298.53003 301.05914 -1239.91821 0.00326 0.00000 0.00000 0.00000 - C 2.95300 0.15108 10.61040 -0.00136 0.01559 -0.02593 331.79744 -404.49977 791.61415 0.00167 0.00000 0.00000 0.00000 - C 5.81886 0.21250 10.55956 -0.06035 0.00398 0.02357 848.32752 19.63918 -996.82254 -0.01146 0.00000 0.00000 0.00000 - C 3.62860 1.40244 10.63251 0.02530 -0.00963 0.00384 112.04566 -23.79589 121.61982 0.00703 0.00000 0.00000 0.00000 - C 5.04827 1.45869 10.65929 0.03583 -0.01760 -0.01004 1272.12860 -146.95679 -445.24006 -0.01335 0.00000 0.00000 0.00000 - C 5.53932 2.27534 -0.66188 0.05081 -0.02283 0.01725 213.39504 730.27571 -331.86523 -0.00419 0.00000 0.00000 0.00000 - C -0.13861 2.32105 -0.60475 0.05187 -0.01250 -0.00358 -495.46092 -252.41598 -560.30358 0.01045 0.00000 0.00000 0.00000 - C 6.29106 3.49571 -0.70974 -0.00047 -0.01321 0.00346 -346.52314 -805.55260 372.88292 0.01001 0.00000 0.00000 0.00000 - C 7.70947 3.52259 -0.73812 0.00394 0.03334 0.01064 -121.39753 882.42773 -790.15590 -0.01069 0.00000 0.00000 0.00000 - C 2.93712 2.62034 10.60545 -0.01071 0.00192 -0.00235 -363.30525 975.78697 883.14542 0.01457 0.00000 0.00000 0.00000 - C 5.79066 2.69562 10.68897 -0.01112 -0.02583 -0.01038 -36.47010 -580.94129 -1194.72254 0.00884 0.00000 0.00000 0.00000 - C 3.64878 3.83003 10.47221 0.00568 0.03070 0.04114 -585.72504 537.01625 1207.42937 -0.01241 0.00000 0.00000 0.00000 - C 5.06388 3.91003 10.64696 0.01516 -0.00563 -0.02456 1128.96350 -6.36276 -163.51319 0.00355 0.00000 0.00000 0.00000 - C 1.28639 -0.20132 -0.61418 0.04250 0.02209 0.00078 -165.96121 -91.48316 241.77897 0.02586 0.00000 0.00000 0.00000 - C 4.15171 -0.20696 -0.46575 0.03101 -0.02621 -0.03241 84.64531 -78.28324 567.35632 -0.00325 0.00000 0.00000 0.00000 - C 2.01787 1.01833 -0.58074 0.01889 0.01164 0.00930 -760.60957 380.44421 852.85758 -0.01671 0.00000 0.00000 0.00000 - C 3.45620 0.99842 -0.52167 -0.01992 0.02153 0.00189 324.17669 -329.56876 869.89567 -0.00177 0.00000 0.00000 0.00000 - C 7.20809 0.15893 10.61241 0.00006 0.02171 -0.00830 234.94509 436.62939 633.46319 0.02612 0.00000 0.00000 0.00000 - C 1.55078 0.22962 10.50015 -0.02159 -0.04210 0.02079 3.11902 -327.45808 -344.10538 0.00801 0.00000 0.00000 0.00000 - C -0.62848 1.38036 10.62379 0.01931 0.02720 -0.00459 -733.25574 146.65646 429.90990 -0.00084 0.00000 0.00000 0.00000 - C 0.80034 1.41188 10.60478 0.00651 0.01292 0.00243 242.23648 -450.87879 143.01681 0.00293 0.00000 0.00000 0.00000 - C 1.34361 2.27685 -0.56847 -0.05026 -0.01933 -0.00578 102.45804 -583.19637 -541.31415 -0.00083 0.00000 0.00000 0.00000 - C 4.16083 2.24955 -0.56581 -0.02206 -0.00757 -0.00737 -832.90158 -266.24837 1048.17536 0.01649 0.00000 0.00000 0.00000 - C 1.97880 3.49597 -0.55534 0.06470 -0.00289 -0.01126 -533.00133 332.41553 313.27315 -0.00198 0.00000 0.00000 0.00000 - C 3.46831 3.46543 -0.59895 -0.04520 0.02802 0.02236 -401.37022 -740.78523 -126.49821 -0.01339 0.00000 0.00000 0.00000 - C 7.21255 2.62823 10.60292 0.00192 0.02151 0.01122 480.92094 383.50937 -12.84428 -0.01622 0.00000 0.00000 0.00000 - C 1.52133 2.63393 10.68040 -0.01629 0.02665 -0.02683 114.72372 1.22724 13.28051 -0.01450 0.00000 0.00000 0.00000 - C -0.58222 3.89574 10.57101 -0.01255 -0.04430 0.00144 -224.91003 -8.55710 -878.90658 0.00313 0.00000 0.00000 0.00000 - C 0.81742 3.90747 10.54405 0.02402 -0.01707 0.00870 188.50168 -366.09802 503.26315 -0.00706 0.00000 0.00000 0.00000 -32 -time= 962.000 (fs) Energy= -186.53961 (Hartree) Temperature= 483.671 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.60715 -0.21106 -0.61120 -0.03105 0.01314 0.01440 -689.60012 1242.16719 -334.14992 0.00371 0.00000 0.00000 0.00000 - C -0.06840 -0.11918 -0.71237 -0.06793 -0.03138 0.01552 -423.01811 -311.24566 -311.03150 -0.00597 0.00000 0.00000 0.00000 - C 6.29265 1.02439 -0.55994 -0.01191 0.02821 -0.01692 859.07462 -534.32270 -663.42889 -0.00953 0.00000 0.00000 0.00000 - C 7.70864 1.10218 -0.57227 -0.00556 -0.03096 -0.01709 -347.38436 190.72898 -1318.65204 0.00731 0.00000 0.00000 0.00000 - C 2.95627 0.14768 10.61725 -0.00606 0.02492 -0.02602 326.17491 -340.07566 684.32214 0.00653 0.00000 0.00000 0.00000 - C 5.82485 0.21286 10.55057 -0.05989 0.00145 0.02576 598.82955 36.08515 -899.43452 -0.00814 0.00000 0.00000 0.00000 - C 3.63077 1.40181 10.63389 0.02750 -0.00379 0.00418 216.66933 -63.62100 137.44661 -0.00109 0.00000 0.00000 0.00000 - C 5.06248 1.45649 10.65442 0.01884 -0.01891 -0.01062 1420.27475 -219.72002 -486.82574 -0.01233 0.00000 0.00000 0.00000 - C 5.54356 2.28170 -0.66449 0.03963 -0.03430 0.01981 423.48025 635.88794 -260.59817 -0.00696 0.00000 0.00000 0.00000 - C -0.14142 2.31801 -0.61050 0.05179 -0.00362 -0.00557 -280.98361 -304.09692 -575.15767 0.00726 0.00000 0.00000 0.00000 - C 6.28757 3.48711 -0.70586 -0.00058 0.00853 0.00119 -348.46469 -860.17067 387.12446 0.01056 0.00000 0.00000 0.00000 - C 7.70842 3.53280 -0.74558 0.00322 0.01808 0.01274 -105.11066 1020.26664 -746.24499 -0.01107 0.00000 0.00000 0.00000 - C 2.93305 2.63018 10.61418 -0.00286 -0.01026 -0.00311 -407.56855 983.72569 873.36127 0.01397 0.00000 0.00000 0.00000 - C 5.78983 2.68874 10.67659 -0.00298 -0.01711 -0.00781 -82.45562 -687.76993 -1237.72624 0.01146 0.00000 0.00000 0.00000 - C 3.64316 3.83667 10.48599 0.02013 0.02501 0.03883 -562.21928 663.94394 1377.46446 -0.00974 0.00000 0.00000 0.00000 - C 5.07580 3.90973 10.64431 0.00185 -0.00671 -0.02522 1191.65066 -29.63668 -265.13224 -0.00293 0.00000 0.00000 0.00000 - C 1.28649 -0.20133 -0.61173 0.03609 0.02368 0.00073 9.74290 -0.17980 244.92666 0.02473 0.00000 0.00000 0.00000 - C 4.15384 -0.20882 -0.46142 0.02596 -0.02539 -0.03322 212.84540 -186.66773 433.29384 -0.00353 0.00000 0.00000 0.00000 - C 2.01105 1.02262 -0.57183 0.02729 0.00342 0.00776 -682.51686 428.56715 891.22106 -0.01555 0.00000 0.00000 0.00000 - C 3.45862 0.99601 -0.51289 -0.02736 0.02140 0.00198 241.82329 -240.57726 877.62115 -0.00094 0.00000 0.00000 0.00000 - C 7.21044 0.16420 10.61840 0.00019 0.01470 -0.01156 235.20067 526.38389 599.09144 0.02767 0.00000 0.00000 0.00000 - C 1.54992 0.22460 10.49757 -0.01880 -0.03965 0.02345 -86.16203 -501.53973 -258.22508 0.00695 0.00000 0.00000 0.00000 - C -0.63501 1.38295 10.62790 0.03224 0.02802 -0.00469 -653.42874 259.09831 410.85369 -0.00075 0.00000 0.00000 0.00000 - C 0.80303 1.40791 10.60631 0.00180 0.01506 0.00186 269.13465 -397.45860 153.00527 -0.00129 0.00000 0.00000 0.00000 - C 1.34256 2.27022 -0.57412 -0.05322 -0.00765 -0.00381 -105.33464 -663.12203 -565.27472 0.00032 0.00000 0.00000 0.00000 - C 4.15159 2.24658 -0.55563 -0.00733 -0.00688 -0.00996 -924.12206 -297.56379 1017.64057 0.01588 0.00000 0.00000 0.00000 - C 1.97614 3.49917 -0.55267 0.06402 -0.01076 -0.01195 -265.49063 320.45488 266.64829 -0.00284 0.00000 0.00000 0.00000 - C 3.46243 3.45918 -0.59930 -0.04282 0.03459 0.02476 -588.26074 -624.95275 -34.10496 -0.01337 0.00000 0.00000 0.00000 - C 7.21744 2.63295 10.60326 -0.00505 0.01770 0.00898 488.85904 472.41071 33.49598 -0.01410 0.00000 0.00000 0.00000 - C 1.52180 2.63504 10.67942 -0.01831 0.02255 -0.02448 47.37071 111.40923 -97.69830 -0.01063 0.00000 0.00000 0.00000 - C -0.58499 3.89382 10.56228 -0.00635 -0.03850 0.00511 -276.81519 -191.72064 -873.00890 0.00023 0.00000 0.00000 0.00000 - C 0.82029 3.90310 10.54944 0.01754 -0.01444 0.00579 287.80515 -436.68813 539.17701 -0.00582 0.00000 0.00000 0.00000 -32 -time= 963.000 (fs) Energy= -186.54247 (Hartree) Temperature= 507.016 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.59897 -0.19809 -0.61395 -0.02100 -0.00720 0.01421 -817.98505 1296.47544 -274.73248 0.00195 0.00000 0.00000 0.00000 - C -0.07544 -0.12359 -0.71484 -0.05660 -0.02458 0.01454 -703.85779 -441.02265 -246.98785 -0.00531 0.00000 0.00000 0.00000 - C 6.30075 1.02021 -0.56727 -0.02363 0.03714 -0.01680 809.82290 -417.69703 -733.51007 -0.00613 0.00000 0.00000 0.00000 - C 7.70493 1.10281 -0.58616 0.00127 -0.03333 -0.01502 -370.39160 62.68777 -1389.39799 0.01093 0.00000 0.00000 0.00000 - C 2.95928 0.14531 10.62301 -0.01075 0.03378 -0.02557 301.09992 -237.06345 576.64082 0.01127 0.00000 0.00000 0.00000 - C 5.82836 0.21328 10.54264 -0.05532 -0.00152 0.02741 351.19530 42.05599 -793.04169 -0.00452 0.00000 0.00000 0.00000 - C 3.63407 1.40101 10.63543 0.02818 0.00222 0.00428 330.35532 -79.28734 154.61989 -0.00901 0.00000 0.00000 0.00000 - C 5.07746 1.45351 10.64912 0.00105 -0.01979 -0.01077 1498.15612 -297.93485 -530.85974 -0.01048 0.00000 0.00000 0.00000 - C 5.54943 2.28664 -0.66627 0.02622 -0.04426 0.02190 587.31706 494.07108 -178.79214 -0.00923 0.00000 0.00000 0.00000 - C -0.14209 2.31482 -0.61649 0.04906 0.00438 -0.00755 -66.84227 -319.07589 -598.30057 0.00354 0.00000 0.00000 0.00000 - C 6.28406 3.47886 -0.70195 0.00064 0.02960 -0.00102 -350.86431 -824.93808 391.92370 0.01082 0.00000 0.00000 0.00000 - C 7.70750 3.54375 -0.75252 0.00159 0.00094 0.01479 -91.81762 1094.98686 -693.66027 -0.01077 0.00000 0.00000 0.00000 - C 2.92885 2.63959 10.62278 0.00533 -0.02079 -0.00390 -419.38204 941.30793 860.39647 0.01233 0.00000 0.00000 0.00000 - C 5.78889 2.68115 10.66389 0.00563 -0.00725 -0.00524 -94.79154 -758.50720 -1270.11655 0.01317 0.00000 0.00000 0.00000 - C 3.63837 3.84434 10.50137 0.03292 0.01732 0.03566 -479.00418 767.33124 1537.92400 -0.00671 0.00000 0.00000 0.00000 - C 5.08779 3.90916 10.64061 -0.01123 -0.00804 -0.02497 1199.28945 -57.38117 -369.49738 -0.00883 0.00000 0.00000 0.00000 - C 1.28808 -0.20035 -0.60925 0.02706 0.02356 0.00056 158.97613 97.72394 247.84899 0.02194 0.00000 0.00000 0.00000 - C 4.15704 -0.21174 -0.45846 0.01827 -0.02186 -0.03330 320.16773 -291.67827 295.82943 -0.00399 0.00000 0.00000 0.00000 - C 2.00535 1.02704 -0.56259 0.03350 -0.00489 0.00610 -569.69941 442.67095 923.18548 -0.01318 0.00000 0.00000 0.00000 - C 3.45991 0.99449 -0.50404 -0.03222 0.01969 0.00205 128.72083 -152.12566 885.70381 -0.00015 0.00000 0.00000 0.00000 - C 7.21280 0.17007 10.62391 -0.00033 0.00691 -0.01475 235.98043 587.14201 551.19166 0.02747 0.00000 0.00000 0.00000 - C 1.54828 0.21795 10.49596 -0.01536 -0.03486 0.02583 -163.88326 -665.48528 -161.36397 0.00532 0.00000 0.00000 0.00000 - C -0.64022 1.38670 10.63181 0.04341 0.02761 -0.00475 -520.12974 374.92009 391.37050 -0.00023 0.00000 0.00000 0.00000 - C 0.80579 1.40456 10.60792 -0.00236 0.01620 0.00115 276.55721 -335.22367 160.59485 -0.00551 0.00000 0.00000 0.00000 - C 1.33930 2.26327 -0.57993 -0.05302 0.00497 -0.00178 -325.35691 -694.76373 -581.11650 0.00124 0.00000 0.00000 0.00000 - C 4.14204 2.24332 -0.54587 0.00687 -0.00495 -0.01236 -954.41100 -326.03295 976.34481 0.01420 0.00000 0.00000 0.00000 - C 1.97613 3.50193 -0.55050 0.05944 -0.01745 -0.01254 -0.81584 275.95593 217.13089 -0.00339 0.00000 0.00000 0.00000 - C 3.45477 3.45436 -0.59861 -0.03732 0.03834 0.02650 -765.28548 -481.96564 68.15033 -0.01247 0.00000 0.00000 0.00000 - C 7.22212 2.63841 10.60396 -0.01212 0.01264 0.00657 467.97833 545.57023 70.51451 -0.01130 0.00000 0.00000 0.00000 - C 1.52152 2.63709 10.67743 -0.01860 0.01694 -0.02183 -28.33047 204.61310 -199.00086 -0.00624 0.00000 0.00000 0.00000 - C -0.58802 3.89031 10.55376 -0.00001 -0.02974 0.00880 -303.08523 -350.91527 -851.98665 -0.00279 0.00000 0.00000 0.00000 - C 0.82390 3.89814 10.55507 0.00944 -0.01156 0.00276 360.31702 -496.41443 562.99457 -0.00395 0.00000 0.00000 0.00000 -32 -time= 964.000 (fs) Energy= -186.54369 (Hartree) Temperature= 520.522 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.58993 -0.18543 -0.61611 -0.01041 -0.02534 0.01368 -904.82296 1266.67661 -216.12002 0.00054 0.00000 0.00000 0.00000 - C -0.08482 -0.12902 -0.71671 -0.04108 -0.01630 0.01361 -937.86625 -542.66702 -186.99523 -0.00421 0.00000 0.00000 0.00000 - C 6.30787 1.01757 -0.57531 -0.03432 0.04357 -0.01628 712.12906 -264.17769 -803.10139 -0.00262 0.00000 0.00000 0.00000 - C 7.70128 1.10205 -0.60068 0.00812 -0.03349 -0.01292 -365.13594 -75.15023 -1451.63108 0.01375 0.00000 0.00000 0.00000 - C 2.96184 0.14434 10.62772 -0.01490 0.04132 -0.02465 256.64437 -97.43403 470.80474 0.01557 0.00000 0.00000 0.00000 - C 5.82959 0.21364 10.53584 -0.04720 -0.00490 0.02855 122.47778 35.73538 -679.82509 -0.00074 0.00000 0.00000 0.00000 - C 3.63854 1.40031 10.63715 0.02722 0.00792 0.00408 446.84806 -70.14379 172.20927 -0.01621 0.00000 0.00000 0.00000 - C 5.09248 1.44971 10.64336 -0.01658 -0.01981 -0.01042 1502.50502 -379.76770 -575.51167 -0.00799 0.00000 0.00000 0.00000 - C 5.55639 2.28975 -0.66716 0.01219 -0.05186 0.02347 695.73068 311.05850 -88.35565 -0.01094 0.00000 0.00000 0.00000 - C -0.14073 2.31181 -0.62278 0.04386 0.01064 -0.00937 135.97893 -301.00015 -629.64994 -0.00043 0.00000 0.00000 0.00000 - C 6.28058 3.47184 -0.69807 0.00290 0.04812 -0.00317 -348.21422 -702.57373 387.56653 0.01062 0.00000 0.00000 0.00000 - C 7.70665 3.55474 -0.75884 -0.00116 -0.01706 0.01658 -85.24143 1098.86515 -632.63137 -0.00980 0.00000 0.00000 0.00000 - C 2.92488 2.64815 10.63123 0.01346 -0.02902 -0.00469 -397.34819 855.31796 844.15653 0.00979 0.00000 0.00000 0.00000 - C 5.78817 2.67327 10.65097 0.01395 0.00304 -0.00274 -71.51652 -788.50142 -1291.92042 0.01390 0.00000 0.00000 0.00000 - C 3.63494 3.85273 10.51822 0.04326 0.00823 0.03172 -342.87950 838.93431 1685.23339 -0.00355 0.00000 0.00000 0.00000 - C 5.09932 3.90825 10.63589 -0.02338 -0.00953 -0.02383 1152.86755 -90.63773 -472.85664 -0.01388 0.00000 0.00000 0.00000 - C 1.29079 -0.19840 -0.60675 0.01677 0.02146 0.00032 270.86729 195.10954 250.05948 0.01775 0.00000 0.00000 0.00000 - C 4.16100 -0.21556 -0.45688 0.00826 -0.01623 -0.03254 395.70824 -382.09475 158.04082 -0.00452 0.00000 0.00000 0.00000 - C 2.00104 1.03127 -0.55311 0.03713 -0.01251 0.00432 -431.17520 422.42698 948.28748 -0.00996 0.00000 0.00000 0.00000 - C 3.45986 0.99378 -0.49510 -0.03439 0.01675 0.00204 -4.47798 -70.73211 894.06366 0.00059 0.00000 0.00000 0.00000 - C 7.21515 0.17622 10.62881 -0.00137 -0.00084 -0.01786 234.59733 615.69548 490.06858 0.02551 0.00000 0.00000 0.00000 - C 1.54601 0.20985 10.49541 -0.01151 -0.02789 0.02783 -227.38956 -809.64792 -54.70942 0.00320 0.00000 0.00000 0.00000 - C -0.64362 1.39159 10.63553 0.05199 0.02572 -0.00476 -340.66594 489.05369 371.62763 0.00058 0.00000 0.00000 0.00000 - C 0.80846 1.40187 10.60957 -0.00573 0.01634 0.00034 266.78766 -268.24481 165.22034 -0.00945 0.00000 0.00000 0.00000 - C 1.33386 2.25653 -0.58582 -0.04949 0.01723 0.00025 -544.55962 -674.21649 -588.61553 0.00193 0.00000 0.00000 0.00000 - C 4.13278 2.23985 -0.53661 0.01928 -0.00191 -0.01450 -926.02351 -346.52471 925.11845 0.01166 0.00000 0.00000 0.00000 - C 1.97858 3.50397 -0.54885 0.05105 -0.02218 -0.01296 244.95073 203.77168 165.17955 -0.00353 0.00000 0.00000 0.00000 - C 3.44558 3.45112 -0.59684 -0.02860 0.03913 0.02756 -919.58167 -323.47424 177.58054 -0.01082 0.00000 0.00000 0.00000 - C 7.22630 2.64438 10.60494 -0.01878 0.00640 0.00403 417.85724 597.81569 97.53860 -0.00793 0.00000 0.00000 0.00000 - C 1.52047 2.63984 10.67454 -0.01696 0.01002 -0.01896 -105.24441 274.61698 -289.36220 -0.00163 0.00000 0.00000 0.00000 - C -0.59105 3.88557 10.54561 0.00614 -0.01861 0.01249 -303.13968 -473.87702 -815.73510 -0.00568 0.00000 0.00000 0.00000 - C 0.82789 3.89270 10.56082 0.00032 -0.00838 -0.00033 399.33266 -544.21242 574.26516 -0.00150 0.00000 0.00000 0.00000 -32 -time= 965.000 (fs) Energy= -186.54336 (Hartree) Temperature= 523.204 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.58045 -0.17381 -0.61770 0.00049 -0.04032 0.01284 -947.87843 1161.91828 -159.67892 -0.00042 0.00000 0.00000 0.00000 - C -0.09589 -0.13512 -0.71802 -0.02285 -0.00674 0.01265 -1107.72190 -610.06540 -130.86379 -0.00255 0.00000 0.00000 0.00000 - C 6.31357 1.01673 -0.58401 -0.04342 0.04716 -0.01545 570.22684 -84.02703 -870.51458 0.00080 0.00000 0.00000 0.00000 - C 7.69797 1.09992 -0.61573 0.01435 -0.03135 -0.01066 -331.54815 -213.60931 -1505.18098 0.01544 0.00000 0.00000 0.00000 - C 2.96379 0.14507 10.63141 -0.01807 0.04675 -0.02333 195.01696 73.41446 368.78629 0.01916 0.00000 0.00000 0.00000 - C 5.82886 0.21379 10.53022 -0.03626 -0.00862 0.02913 -72.67572 15.45850 -561.91186 0.00309 0.00000 0.00000 0.00000 - C 3.64413 1.39994 10.63904 0.02469 0.01296 0.00365 559.39276 -37.40634 188.97624 -0.02230 0.00000 0.00000 0.00000 - C 5.10682 1.44510 10.63717 -0.03302 -0.01853 -0.00962 1433.96901 -461.69515 -618.70724 -0.00511 0.00000 0.00000 0.00000 - C 5.56385 2.29072 -0.66707 -0.00121 -0.05607 0.02435 746.12151 96.65029 8.57487 -0.01211 0.00000 0.00000 0.00000 - C -0.13756 2.30924 -0.62947 0.03628 0.01463 -0.01095 317.30774 -256.99541 -668.49146 -0.00430 0.00000 0.00000 0.00000 - C 6.27722 3.46680 -0.69433 0.00554 0.06253 -0.00514 -336.23704 -503.61155 374.34870 0.00973 0.00000 0.00000 0.00000 - C 7.70575 3.56502 -0.76449 -0.00495 -0.03489 0.01799 -90.05460 1028.30663 -564.21880 -0.00820 0.00000 0.00000 0.00000 - C 2.92146 2.65550 10.63947 0.02103 -0.03453 -0.00544 -341.71506 735.31529 824.65971 0.00659 0.00000 0.00000 0.00000 - C 5.78803 2.66551 10.63793 0.02115 0.01293 -0.00035 -13.85873 -775.93976 -1303.35040 0.01367 0.00000 0.00000 0.00000 - C 3.63330 3.86146 10.53638 0.05049 -0.00146 0.02713 -164.01389 872.96571 1816.27445 -0.00060 0.00000 0.00000 0.00000 - C 5.10988 3.90695 10.63017 -0.03409 -0.01110 -0.02194 1056.17924 -130.06387 -571.50738 -0.01786 0.00000 0.00000 0.00000 - C 1.29419 -0.19556 -0.60424 0.00654 0.01748 0.00005 340.21713 283.84709 251.24633 0.01254 0.00000 0.00000 0.00000 - C 4.16530 -0.22005 -0.45664 -0.00359 -0.00916 -0.03094 429.84200 -449.20486 23.39985 -0.00500 0.00000 0.00000 0.00000 - C 1.99826 1.03498 -0.54345 0.03787 -0.01859 0.00243 -277.66400 370.69069 966.04434 -0.00636 0.00000 0.00000 0.00000 - C 3.45840 0.99377 -0.48607 -0.03397 0.01294 0.00191 -146.68055 -1.47718 902.39780 0.00129 0.00000 0.00000 0.00000 - C 7.21744 0.18235 10.63297 -0.00259 -0.00777 -0.02077 228.94950 612.19897 416.10553 0.02196 0.00000 0.00000 0.00000 - C 1.54326 0.20060 10.49601 -0.00742 -0.01899 0.02938 -274.97340 -924.95453 60.23356 0.00075 0.00000 0.00000 0.00000 - C -0.64488 1.39755 10.63905 0.05745 0.02223 -0.00475 -125.73377 595.40788 351.83346 0.00149 0.00000 0.00000 0.00000 - C 0.81089 1.39987 10.61124 -0.00821 0.01557 -0.00053 243.09391 -200.70156 166.50161 -0.01286 0.00000 0.00000 0.00000 - C 1.32637 2.25050 -0.59170 -0.04250 0.02788 0.00231 -749.18033 -602.98720 -587.71845 0.00241 0.00000 0.00000 0.00000 - C 4.12432 2.23631 -0.52796 0.02921 0.00195 -0.01628 -846.32272 -354.41097 865.03313 0.00846 0.00000 0.00000 0.00000 - C 1.98314 3.50509 -0.54773 0.03905 -0.02443 -0.01319 456.01991 112.07075 111.49233 -0.00321 0.00000 0.00000 0.00000 - C 3.43520 3.44951 -0.59392 -0.01671 0.03710 0.02793 -1037.84330 -161.70687 291.42112 -0.00852 0.00000 0.00000 0.00000 - C 7.22970 2.65063 10.60608 -0.02445 -0.00070 0.00153 340.21595 624.25717 114.08492 -0.00408 0.00000 0.00000 0.00000 - C 1.51871 2.64300 10.67086 -0.01334 0.00209 -0.01590 -175.36084 316.06052 -367.86762 0.00288 0.00000 0.00000 0.00000 - C -0.59383 3.88006 10.53796 0.01172 -0.00586 0.01603 -277.73924 -550.82173 -764.20101 -0.00820 0.00000 0.00000 0.00000 - C 0.83190 3.88691 10.56654 -0.00908 -0.00497 -0.00328 400.64921 -578.88351 572.79825 0.00142 0.00000 0.00000 0.00000 -32 -time= 966.000 (fs) Energy= -186.54199 (Hartree) Temperature= 517.114 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.57099 -0.16386 -0.61877 0.01145 -0.05162 0.01171 -945.86595 995.18247 -106.67770 -0.00091 0.00000 0.00000 0.00000 - C -0.10792 -0.14150 -0.71880 -0.00353 0.00355 0.01167 -1202.21994 -637.94213 -78.67540 -0.00030 0.00000 0.00000 0.00000 - C 6.31748 1.01784 -0.59336 -0.05025 0.04763 -0.01430 390.70557 110.95280 -934.49667 0.00400 0.00000 0.00000 0.00000 - C 7.69524 1.09649 -0.63122 0.01930 -0.02719 -0.00825 -272.23434 -343.25841 -1549.35581 0.01585 0.00000 0.00000 0.00000 - C 2.96500 0.14774 10.63413 -0.01974 0.04915 -0.02168 120.29641 266.70169 272.22975 0.02180 0.00000 0.00000 0.00000 - C 5.82664 0.21359 10.52581 -0.02365 -0.01254 0.02911 -222.61017 -20.19673 -441.59313 0.00689 0.00000 0.00000 0.00000 - C 3.65075 1.40010 10.64108 0.02072 0.01714 0.00295 661.45582 16.18237 203.95255 -0.02697 0.00000 0.00000 0.00000 - C 5.11980 1.43971 10.63059 -0.04729 -0.01554 -0.00844 1297.44640 -538.32816 -658.57336 -0.00213 0.00000 0.00000 0.00000 - C 5.57126 2.28937 -0.66598 -0.01300 -0.05593 0.02456 741.08903 -135.17731 109.16713 -0.01282 0.00000 0.00000 0.00000 - C -0.13288 2.30728 -0.63661 0.02645 0.01626 -0.01222 467.28888 -196.50657 -713.84940 -0.00769 0.00000 0.00000 0.00000 - C 6.27409 3.46435 -0.69080 0.00766 0.07153 -0.00683 -313.35498 -245.10594 352.98219 0.00800 0.00000 0.00000 0.00000 - C 7.70464 3.57386 -0.76939 -0.00946 -0.05146 0.01899 -110.53922 884.05615 -489.94839 -0.00613 0.00000 0.00000 0.00000 - C 2.91891 2.66142 10.64749 0.02769 -0.03726 -0.00611 -254.78068 592.53093 802.08537 0.00301 0.00000 0.00000 0.00000 - C 5.78877 2.65829 10.62489 0.02650 0.02148 0.00191 73.58204 -722.48139 -1304.88515 0.01260 0.00000 0.00000 0.00000 - C 3.63375 3.87013 10.55566 0.05413 -0.01061 0.02211 44.70350 866.91934 1928.32593 0.00186 0.00000 0.00000 0.00000 - C 5.11903 3.90519 10.62355 -0.04293 -0.01253 -0.01937 915.20816 -175.99023 -662.33856 -0.02065 0.00000 0.00000 0.00000 - C 1.29786 -0.19200 -0.60172 -0.00255 0.01184 -0.00018 367.24478 356.08469 251.33519 0.00676 0.00000 0.00000 0.00000 - C 4.16945 -0.22492 -0.45769 -0.01643 -0.00142 -0.02854 414.97466 -487.08947 -104.63257 -0.00534 0.00000 0.00000 0.00000 - C 1.99705 1.03791 -0.53369 0.03559 -0.02255 0.00044 -121.10452 293.82252 976.00304 -0.00280 0.00000 0.00000 0.00000 - C 3.45553 0.99429 -0.47697 -0.03118 0.00877 0.00155 -287.13886 52.00155 910.17516 0.00202 0.00000 0.00000 0.00000 - C 7.21962 0.18815 10.63627 -0.00359 -0.01332 -0.02340 218.22478 580.05324 330.14717 0.01713 0.00000 0.00000 0.00000 - C 1.54020 0.19057 10.49783 -0.00333 -0.00868 0.03040 -305.65600 -1003.49097 181.58684 -0.00187 0.00000 0.00000 0.00000 - C -0.64376 1.40442 10.64237 0.05944 0.01718 -0.00479 111.79201 687.29940 332.07595 0.00232 0.00000 0.00000 0.00000 - C 0.81298 1.39850 10.61288 -0.00968 0.01404 -0.00142 209.14723 -136.35749 164.19003 -0.01550 0.00000 0.00000 0.00000 - C 1.31712 2.24562 -0.59748 -0.03198 0.03587 0.00437 -924.91083 -487.74069 -578.27170 0.00272 0.00000 0.00000 0.00000 - C 4.11706 2.23284 -0.51999 0.03633 0.00617 -0.01757 -725.58123 -346.37327 797.62598 0.00480 0.00000 0.00000 0.00000 - C 1.98932 3.50520 -0.54716 0.02380 -0.02409 -0.01319 617.46774 11.05722 56.86145 -0.00246 0.00000 0.00000 0.00000 - C 3.42413 3.44942 -0.58986 -0.00209 0.03264 0.02764 -1106.96591 -8.33900 406.81027 -0.00570 0.00000 0.00000 0.00000 - C 7.23209 2.65684 10.60728 -0.02863 -0.00821 -0.00092 239.09557 621.36264 120.33002 0.00006 0.00000 0.00000 0.00000 - C 1.51641 2.64624 10.66652 -0.00790 -0.00649 -0.01278 -230.52658 324.67253 -433.69391 0.00698 0.00000 0.00000 0.00000 - C -0.59612 3.87431 10.53098 0.01634 0.00740 0.01928 -229.30589 -575.07452 -698.02082 -0.01021 0.00000 0.00000 0.00000 - C 0.83553 3.88091 10.57214 -0.01809 -0.00134 -0.00601 363.07253 -599.42729 559.12854 0.00468 0.00000 0.00000 0.00000 -32 -time= 967.000 (fs) Energy= -186.54027 (Hartree) Temperature= 506.351 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.56200 -0.15604 -0.61936 0.02194 -0.05901 0.01033 -898.54229 781.76612 -58.36398 -0.00100 0.00000 0.00000 0.00000 - C -0.12008 -0.14773 -0.71911 0.01524 0.01362 0.01061 -1216.82030 -623.26781 -30.51532 0.00238 0.00000 0.00000 0.00000 - C 6.31931 1.02092 -0.60329 -0.05412 0.04485 -0.01290 182.93181 307.91069 -993.70528 0.00695 0.00000 0.00000 0.00000 - C 7.69332 1.09193 -0.64706 0.02223 -0.02132 -0.00570 -192.45951 -455.65295 -1583.56672 0.01494 0.00000 0.00000 0.00000 - C 2.96538 0.15244 10.63596 -0.01955 0.04795 -0.01965 38.66891 469.94680 182.51916 0.02329 0.00000 0.00000 0.00000 - C 5.82343 0.21287 10.52259 -0.01049 -0.01638 0.02853 -320.41838 -72.05159 -321.33653 0.01055 0.00000 0.00000 0.00000 - C 3.65822 1.40097 10.64324 0.01547 0.02028 0.00206 747.12971 87.07899 216.05405 -0.02999 0.00000 0.00000 0.00000 - C 5.13082 1.43369 10.62365 -0.05860 -0.01065 -0.00692 1101.91213 -602.58062 -693.55776 0.00064 0.00000 0.00000 0.00000 - C 5.57813 2.28570 -0.66387 -0.02269 -0.05074 0.02407 687.32908 -366.41707 210.63456 -0.01314 0.00000 0.00000 0.00000 - C -0.12712 2.30598 -0.64425 0.01451 0.01573 -0.01315 576.62135 -129.26426 -764.44607 -0.01024 0.00000 0.00000 0.00000 - C 6.27127 3.46486 -0.68755 0.00865 0.07443 -0.00823 -281.70952 50.66362 324.65037 0.00544 0.00000 0.00000 0.00000 - C 7.70315 3.58057 -0.77350 -0.01405 -0.06552 0.01950 -149.65964 671.31259 -411.52449 -0.00380 0.00000 0.00000 0.00000 - C 2.91751 2.66581 10.65526 0.03313 -0.03735 -0.00668 -140.31467 438.50793 776.74945 -0.00061 0.00000 0.00000 0.00000 - C 5.79060 2.65195 10.61191 0.02936 0.02784 0.00396 183.12042 -633.65293 -1297.08264 0.01088 0.00000 0.00000 0.00000 - C 3.63644 3.87836 10.57586 0.05396 -0.01830 0.01681 268.50602 823.04894 2019.66808 0.00360 0.00000 0.00000 0.00000 - C 5.12641 3.90291 10.61612 -0.04947 -0.01363 -0.01623 737.71551 -227.79209 -742.51581 -0.02220 0.00000 0.00000 0.00000 - C 1.30143 -0.18795 -0.59922 -0.00991 0.00509 -0.00032 356.71010 405.06010 250.51499 0.00088 0.00000 0.00000 0.00000 - C 4.17292 -0.22985 -0.45992 -0.02924 0.00631 -0.02548 347.01370 -492.92923 -222.72650 -0.00552 0.00000 0.00000 0.00000 - C 1.99731 1.03992 -0.52391 0.03031 -0.02396 -0.00163 26.01389 200.61908 977.73567 0.00038 0.00000 0.00000 0.00000 - C 3.45137 0.99517 -0.46780 -0.02628 0.00481 0.00089 -416.06896 88.26708 916.51099 0.00284 0.00000 0.00000 0.00000 - C 7.22165 0.19340 10.63861 -0.00404 -0.01709 -0.02559 203.37900 525.01384 233.28557 0.01141 0.00000 0.00000 0.00000 - C 1.53701 0.18017 10.50090 0.00063 0.00251 0.03086 -319.43097 -1039.35714 307.20236 -0.00450 0.00000 0.00000 0.00000 - C -0.64019 1.41200 10.64549 0.05775 0.01075 -0.00487 357.55675 758.36366 312.16691 0.00296 0.00000 0.00000 0.00000 - C 0.81467 1.39772 10.61446 -0.01007 0.01199 -0.00227 169.12341 -78.30089 158.21729 -0.01715 0.00000 0.00000 0.00000 - C 1.30655 2.24223 -0.60308 -0.01803 0.04066 0.00646 -1057.14821 -339.43688 -560.31108 0.00289 0.00000 0.00000 0.00000 - C 4.11131 2.22963 -0.51274 0.04076 0.01016 -0.01834 -575.40332 -320.84043 724.87651 0.00090 0.00000 0.00000 0.00000 - C 1.99648 3.50431 -0.54714 0.00611 -0.02148 -0.01294 715.86033 -88.51201 2.23692 -0.00141 0.00000 0.00000 0.00000 - C 3.41297 3.45069 -0.58465 0.01453 0.02636 0.02672 -1115.63721 126.61187 520.97617 -0.00251 0.00000 0.00000 0.00000 - C 7.23330 2.66271 10.60845 -0.03077 -0.01542 -0.00326 120.69586 587.43616 116.44414 0.00428 0.00000 0.00000 0.00000 - C 1.51378 2.64922 10.66166 -0.00094 -0.01509 -0.00960 -263.18325 297.86718 -486.60728 0.01038 0.00000 0.00000 0.00000 - C -0.59774 3.86887 10.52480 0.01965 0.02021 0.02216 -161.76648 -544.44567 -618.38784 -0.01163 0.00000 0.00000 0.00000 - C 0.83841 3.87487 10.57748 -0.02601 0.00236 -0.00843 288.27470 -604.97309 534.20407 0.00810 0.00000 0.00000 0.00000 -32 -time= 968.000 (fs) Energy= -186.53885 (Hartree) Temperature= 495.551 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.55393 -0.15066 -0.61951 0.03118 -0.06255 0.00878 -807.83215 537.78778 -15.74569 -0.00086 0.00000 0.00000 0.00000 - C -0.13162 -0.15340 -0.71897 0.03210 0.02223 0.00938 -1153.79379 -566.93501 13.24597 0.00521 0.00000 0.00000 0.00000 - C 6.31890 1.02585 -0.61376 -0.05440 0.03873 -0.01128 -40.81052 493.34319 -1047.14021 0.00964 0.00000 0.00000 0.00000 - C 7.69231 1.08649 -0.66313 0.02272 -0.01427 -0.00302 -100.54584 -543.78865 -1607.22353 0.01289 0.00000 0.00000 0.00000 - C 2.96496 0.15912 10.63697 -0.01735 0.04296 -0.01728 -42.14911 668.22188 101.17448 0.02352 0.00000 0.00000 0.00000 - C 5.81979 0.21147 10.52056 0.00203 -0.01979 0.02743 -363.80047 -139.77703 -203.49500 0.01391 0.00000 0.00000 0.00000 - C 3.66633 1.40268 10.64549 0.00923 0.02225 0.00099 811.09518 170.92306 224.45744 -0.03123 0.00000 0.00000 0.00000 - C 5.13941 1.42722 10.61643 -0.06621 -0.00404 -0.00522 859.64010 -646.62401 -722.27336 0.00293 0.00000 0.00000 0.00000 - C 5.58407 2.27994 -0.66077 -0.03031 -0.04032 0.02293 593.52807 -576.19795 310.05802 -0.01308 0.00000 0.00000 0.00000 - C -0.12075 2.30534 -0.65244 0.00090 0.01342 -0.01381 636.62227 -64.21129 -818.92947 -0.01165 0.00000 0.00000 0.00000 - C 6.26881 3.46844 -0.68465 0.00826 0.07113 -0.00927 -245.95758 358.40753 290.51316 0.00226 0.00000 0.00000 0.00000 - C 7.70107 3.58458 -0.77681 -0.01788 -0.07570 0.01959 -207.73292 400.42974 -330.99749 -0.00156 0.00000 0.00000 0.00000 - C 2.91748 2.66865 10.66275 0.03709 -0.03518 -0.00709 -3.35194 284.07700 749.04547 -0.00399 0.00000 0.00000 0.00000 - C 5.79364 2.64676 10.59911 0.02931 0.03138 0.00581 304.50072 -518.53205 -1280.80968 0.00873 0.00000 0.00000 0.00000 - C 3.64135 3.88584 10.59675 0.04997 -0.02368 0.01120 491.60363 747.38697 2089.07761 0.00449 0.00000 0.00000 0.00000 - C 5.13174 3.90007 10.60802 -0.05343 -0.01418 -0.01260 533.18607 -284.15867 -809.71161 -0.02252 0.00000 0.00000 0.00000 - C 1.30459 -0.18369 -0.59673 -0.01532 -0.00211 -0.00041 315.72921 426.11288 249.10568 -0.00460 0.00000 0.00000 0.00000 - C 4.17518 -0.23452 -0.46320 -0.04078 0.01349 -0.02189 226.14398 -466.82229 -328.15899 -0.00556 0.00000 0.00000 0.00000 - C 1.99883 1.04094 -0.51421 0.02233 -0.02292 -0.00387 151.32157 101.54575 970.88205 0.00297 0.00000 0.00000 0.00000 - C 3.44612 0.99625 -0.45860 -0.01959 0.00148 -0.00008 -524.71086 108.15464 920.10247 0.00378 0.00000 0.00000 0.00000 - C 7.22352 0.19794 10.63988 -0.00372 -0.01907 -0.02722 186.68239 454.37599 127.40047 0.00530 0.00000 0.00000 0.00000 - C 1.53384 0.16988 10.50525 0.00435 0.01383 0.03071 -316.80514 -1028.99032 434.70018 -0.00700 0.00000 0.00000 0.00000 - C -0.63422 1.42003 10.64841 0.05240 0.00339 -0.00504 596.31728 802.81445 291.93143 0.00335 0.00000 0.00000 0.00000 - C 0.81595 1.39743 10.61595 -0.00930 0.00954 -0.00306 127.51037 -28.71977 148.72121 -0.01767 0.00000 0.00000 0.00000 - C 1.29523 2.24051 -0.60842 -0.00118 0.04219 0.00866 -1131.68197 -171.32762 -533.70537 0.00300 0.00000 0.00000 0.00000 - C 4.10724 2.22685 -0.50625 0.04280 0.01346 -0.01851 -406.86749 -278.84796 648.95351 -0.00309 0.00000 0.00000 0.00000 - C 2.00389 3.50254 -0.54766 -0.01288 -0.01715 -0.01240 741.11479 -177.33204 -51.36204 -0.00021 0.00000 0.00000 0.00000 - C 3.40242 3.45305 -0.57833 0.03196 0.01897 0.02518 -1055.57265 235.59588 631.33448 0.00088 0.00000 0.00000 0.00000 - C 7.23323 2.66795 10.60948 -0.03043 -0.02169 -0.00544 -6.53539 523.70294 102.86459 0.00830 0.00000 0.00000 0.00000 - C 1.51111 2.65158 10.65639 0.00700 -0.02307 -0.00645 -267.06863 235.49573 -526.39461 0.01282 0.00000 0.00000 0.00000 - C -0.59855 3.86426 10.51953 0.02126 0.03137 0.02456 -80.53890 -460.87972 -526.88730 -0.01243 0.00000 0.00000 0.00000 - C 0.84022 3.86891 10.58247 -0.03215 0.00591 -0.01040 180.75973 -595.23104 499.26613 0.01149 0.00000 0.00000 0.00000 -32 -time= 969.000 (fs) Energy= -186.53823 (Hartree) Temperature= 488.591 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54714 -0.14787 -0.61931 0.03829 -0.06235 0.00715 -678.89447 279.18197 20.43022 -0.00070 0.00000 0.00000 0.00000 - C -0.14183 -0.15815 -0.71846 0.04575 0.02791 0.00798 -1021.06854 -475.01068 51.93195 0.00783 0.00000 0.00000 0.00000 - C 6.31624 1.03239 -0.62470 -0.05082 0.02933 -0.00952 -265.72149 653.49080 -1093.91024 0.01201 0.00000 0.00000 0.00000 - C 7.69225 1.08046 -0.67933 0.02066 -0.00639 -0.00038 -6.61474 -602.77880 -1619.81723 0.01001 0.00000 0.00000 0.00000 - C 2.96382 0.16758 10.63726 -0.01336 0.03448 -0.01449 -113.87835 845.84496 29.63350 0.02247 0.00000 0.00000 0.00000 - C 5.81624 0.20926 10.51966 0.01288 -0.02229 0.02585 -355.39350 -221.59967 -90.18205 0.01671 0.00000 0.00000 0.00000 - C 3.67482 1.40531 10.64777 0.00220 0.02303 -0.00024 849.25485 262.91852 228.43329 -0.03063 0.00000 0.00000 0.00000 - C 5.14527 1.42059 10.60899 -0.06962 0.00371 -0.00344 585.88406 -663.31837 -743.97984 0.00452 0.00000 0.00000 0.00000 - C 5.58875 2.27251 -0.65673 -0.03628 -0.02522 0.02124 468.21947 -742.90596 404.73060 -0.01260 0.00000 0.00000 0.00000 - C -0.11435 2.30525 -0.66120 -0.01375 0.00987 -0.01414 640.33456 -8.71358 -876.15119 -0.01179 0.00000 0.00000 0.00000 - C 6.26669 3.47497 -0.68212 0.00667 0.06222 -0.00989 -211.78940 652.48579 252.09086 -0.00117 0.00000 0.00000 0.00000 - C 7.69825 3.58545 -0.77931 -0.02012 -0.08073 0.01929 -281.66837 87.44663 -250.11626 0.00020 0.00000 0.00000 0.00000 - C 2.91898 2.67004 10.66995 0.03941 -0.03113 -0.00735 150.01332 138.61412 719.62103 -0.00695 0.00000 0.00000 0.00000 - C 5.79790 2.64288 10.58654 0.02625 0.03183 0.00747 425.70626 -388.80859 -1256.91110 0.00643 0.00000 0.00000 0.00000 - C 3.64833 3.89233 10.61810 0.04248 -0.02656 0.00520 698.22533 649.48841 2135.26330 0.00450 0.00000 0.00000 0.00000 - C 5.13486 3.89664 10.59941 -0.05453 -0.01399 -0.00867 312.27201 -342.78823 -861.92511 -0.02166 0.00000 0.00000 0.00000 - C 1.30711 -0.17951 -0.59425 -0.01892 -0.00925 -0.00045 252.38662 417.37083 247.30940 -0.00926 0.00000 0.00000 0.00000 - C 4.17576 -0.23863 -0.46739 -0.04976 0.01973 -0.01797 57.55098 -411.05476 -418.77428 -0.00549 0.00000 0.00000 0.00000 - C 2.00126 1.04100 -0.50466 0.01231 -0.01983 -0.00623 243.66505 6.78992 954.75600 0.00489 0.00000 0.00000 0.00000 - C 3.44006 0.99740 -0.44941 -0.01148 -0.00099 -0.00139 -605.68001 114.25922 919.67705 0.00481 0.00000 0.00000 0.00000 - C 7.22523 0.20170 10.64003 -0.00259 -0.01936 -0.02819 171.29349 375.52112 14.74244 -0.00070 0.00000 0.00000 0.00000 - C 1.53085 0.16016 10.51086 0.00764 0.02457 0.02998 -298.82070 -971.80159 561.57112 -0.00925 0.00000 0.00000 0.00000 - C -0.62609 1.42820 10.65112 0.04364 -0.00443 -0.00529 812.96583 816.81615 270.97064 0.00352 0.00000 0.00000 0.00000 - C 0.81684 1.39754 10.61731 -0.00733 0.00690 -0.00373 89.04941 10.74248 135.95036 -0.01696 0.00000 0.00000 0.00000 - C 1.28386 2.24054 -0.61340 0.01752 0.04081 0.01090 -1136.56762 3.09581 -498.02415 0.00308 0.00000 0.00000 0.00000 - C 4.10494 2.22461 -0.50053 0.04275 0.01566 -0.01810 -229.90297 -223.21507 572.29787 -0.00700 0.00000 0.00000 0.00000 - C 2.01077 3.50006 -0.54868 -0.03144 -0.01181 -0.01163 687.85805 -248.23640 -102.74942 0.00099 0.00000 0.00000 0.00000 - C 3.39318 3.45619 -0.57098 0.04854 0.01112 0.02322 -923.43342 314.01639 735.34810 0.00420 0.00000 0.00000 0.00000 - C 7.23191 2.67229 10.61028 -0.02729 -0.02626 -0.00745 -132.34752 434.02582 80.24923 0.01182 0.00000 0.00000 0.00000 - C 1.50872 2.65298 10.65086 0.01519 -0.02961 -0.00343 -238.11622 140.10478 -553.17657 0.01413 0.00000 0.00000 0.00000 - C -0.59847 3.86095 10.51528 0.02093 0.03994 0.02648 7.38501 -331.19097 -425.43918 -0.01264 0.00000 0.00000 0.00000 - C 0.84070 3.86321 10.58703 -0.03589 0.00913 -0.01189 47.83302 -570.79104 456.14967 0.01467 0.00000 0.00000 0.00000 -32 -time= 970.000 (fs) Energy= -186.53862 (Hartree) Temperature= 487.799 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54193 -0.14766 -0.61881 0.04232 -0.05860 0.00552 -520.58319 21.40127 49.87174 -0.00073 0.00000 0.00000 0.00000 - C -0.15015 -0.16174 -0.71761 0.05535 0.02966 0.00637 -831.91294 -359.62399 84.80225 0.00988 0.00000 0.00000 0.00000 - C 6.31148 1.04014 -0.63604 -0.04355 0.01683 -0.00766 -475.82512 774.74289 -1133.39112 0.01401 0.00000 0.00000 0.00000 - C 7.69303 1.07417 -0.69554 0.01626 0.00172 0.00211 78.80610 -629.21288 -1621.49543 0.00672 0.00000 0.00000 0.00000 - C 2.96213 0.17746 10.63696 -0.00791 0.02332 -0.01125 -169.09124 988.39432 -30.40502 0.02022 0.00000 0.00000 0.00000 - C 5.81322 0.20612 10.51982 0.02124 -0.02336 0.02383 -302.13719 -313.75887 16.59751 0.01868 0.00000 0.00000 0.00000 - C 3.68341 1.40889 10.65005 -0.00527 0.02254 -0.00157 858.34715 358.12799 227.34025 -0.02823 0.00000 0.00000 0.00000 - C 5.14825 1.41411 10.60141 -0.06861 0.01166 -0.00169 298.02818 -647.99155 -758.29620 0.00533 0.00000 0.00000 0.00000 - C 5.59193 2.26404 -0.65180 -0.04111 -0.00664 0.01909 318.22039 -847.20008 492.42818 -0.01160 0.00000 0.00000 0.00000 - C -0.10851 2.30558 -0.67055 -0.02836 0.00548 -0.01417 583.49731 32.10303 -934.73044 -0.01068 0.00000 0.00000 0.00000 - C 6.26485 3.48406 -0.68001 0.00440 0.04870 -0.01008 -184.18102 909.73601 211.09847 -0.00432 0.00000 0.00000 0.00000 - C 7.69460 3.58299 -0.78102 -0.02014 -0.07976 0.01872 -364.82927 -246.34858 -170.46976 0.00119 0.00000 0.00000 0.00000 - C 2.92211 2.67014 10.67684 0.04001 -0.02565 -0.00745 312.96499 9.90029 689.09889 -0.00936 0.00000 0.00000 0.00000 - C 5.80324 2.64030 10.57428 0.02023 0.02942 0.00894 534.25030 -257.18976 -1226.13235 0.00425 0.00000 0.00000 0.00000 - C 3.65707 3.89773 10.63967 0.03197 -0.02708 -0.00117 873.88024 539.65717 2156.64403 0.00369 0.00000 0.00000 0.00000 - C 5.13573 3.89264 10.59043 -0.05257 -0.01296 -0.00461 86.81914 -400.61660 -897.89117 -0.01971 0.00000 0.00000 0.00000 - C 1.30885 -0.17572 -0.59180 -0.02099 -0.01568 -0.00046 174.17327 379.12049 245.33495 -0.01278 0.00000 0.00000 0.00000 - C 4.17427 -0.24193 -0.47232 -0.05508 0.02482 -0.01388 -148.16562 -329.50384 -493.19756 -0.00537 0.00000 0.00000 0.00000 - C 2.00421 1.04025 -0.49537 0.00116 -0.01524 -0.00862 294.55654 -75.19878 928.87048 0.00615 0.00000 0.00000 0.00000 - C 3.43353 0.99850 -0.44027 -0.00251 -0.00246 -0.00308 -653.11903 110.15846 913.81964 0.00586 0.00000 0.00000 0.00000 - C 7.22684 0.20465 10.63901 -0.00076 -0.01828 -0.02843 160.59992 295.45580 -101.90776 -0.00614 0.00000 0.00000 0.00000 - C 1.52818 0.15146 10.51772 0.01046 0.03397 0.02873 -267.20338 -870.22348 685.40478 -0.01120 0.00000 0.00000 0.00000 - C -0.61616 1.43619 10.65361 0.03187 -0.01204 -0.00568 993.39069 798.51476 248.98317 0.00353 0.00000 0.00000 0.00000 - C 0.81743 1.39793 10.61851 -0.00413 0.00421 -0.00425 58.73604 39.25469 120.41709 -0.01500 0.00000 0.00000 0.00000 - C 1.27322 2.24226 -0.61793 0.03645 0.03711 0.01315 -1064.11856 171.81603 -453.08841 0.00316 0.00000 0.00000 0.00000 - C 4.10441 2.22303 -0.49555 0.04096 0.01668 -0.01708 -53.14979 -158.47219 497.33238 -0.01064 0.00000 0.00000 0.00000 - C 2.01634 3.49709 -0.55019 -0.04748 -0.00605 -0.01063 557.89880 -297.08509 -150.95807 0.00199 0.00000 0.00000 0.00000 - C 3.38596 3.45979 -0.56267 0.06226 0.00344 0.02086 -722.73884 360.00587 831.25717 0.00714 0.00000 0.00000 0.00000 - C 7.22946 2.67555 10.61077 -0.02120 -0.02870 -0.00926 -245.15827 325.45382 49.35017 0.01457 0.00000 0.00000 0.00000 - C 1.50697 2.65316 10.64519 0.02293 -0.03399 -0.00052 -175.30753 17.68180 -567.48607 0.01418 0.00000 0.00000 0.00000 - C -0.59753 3.85929 10.51212 0.01844 0.04516 0.02787 93.91343 -166.05994 -316.07699 -0.01224 0.00000 0.00000 0.00000 - C 0.83969 3.85787 10.59110 -0.03667 0.01173 -0.01284 -100.56149 -533.03904 406.87519 0.01742 0.00000 0.00000 0.00000 -32 -time= 971.000 (fs) Energy= -186.53993 (Hartree) Temperature= 493.618 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.53847 -0.14986 -0.61808 0.04270 -0.05150 0.00397 -345.59524 -220.87530 72.57182 -0.00105 0.00000 0.00000 0.00000 - C -0.15618 -0.16411 -0.71650 0.06052 0.02710 0.00456 -603.07499 -237.00177 111.02522 0.01111 0.00000 0.00000 0.00000 - C 6.30492 1.04858 -0.64769 -0.03319 0.00189 -0.00582 -655.89035 844.31925 -1165.17419 0.01552 0.00000 0.00000 0.00000 - C 7.69450 1.06795 -0.71167 0.01011 0.00965 0.00446 146.03834 -622.09475 -1612.87264 0.00345 0.00000 0.00000 0.00000 - C 2.96011 0.18831 10.63619 -0.00165 0.01058 -0.00755 -201.78418 1084.82222 -77.02423 0.01687 0.00000 0.00000 0.00000 - C 5.81107 0.20202 10.52097 0.02650 -0.02260 0.02142 -214.32499 -410.32517 114.99892 0.01955 0.00000 0.00000 0.00000 - C 3.69177 1.41340 10.65225 -0.01297 0.02076 -0.00292 836.55441 451.32664 220.75437 -0.02417 0.00000 0.00000 0.00000 - C 5.14839 1.40811 10.59375 -0.06315 0.01881 -0.00006 14.34949 -599.77379 -765.39357 0.00538 0.00000 0.00000 0.00000 - C 5.59342 2.25529 -0.64609 -0.04515 0.01381 0.01662 148.25194 -874.64873 571.25051 -0.01004 0.00000 0.00000 0.00000 - C -0.10385 2.30612 -0.68048 -0.04153 0.00057 -0.01390 466.24164 54.76200 -993.42538 -0.00858 0.00000 0.00000 0.00000 - C 6.26319 3.49517 -0.67832 0.00195 0.03191 -0.00995 -165.97999 1111.10414 169.32818 -0.00669 0.00000 0.00000 0.00000 - C 7.69012 3.57723 -0.78195 -0.01760 -0.07258 0.01792 -448.09501 -576.12559 -93.18246 0.00133 0.00000 0.00000 0.00000 - C 2.92689 2.66917 10.68342 0.03880 -0.01913 -0.00742 478.38460 -96.12894 658.20866 -0.01117 0.00000 0.00000 0.00000 - C 5.80942 2.63895 10.56238 0.01165 0.02456 0.01025 617.90176 -135.55787 -1189.28182 0.00242 0.00000 0.00000 0.00000 - C 3.66713 3.90200 10.66119 0.01922 -0.02570 -0.00784 1006.08465 427.71320 2151.72098 0.00218 0.00000 0.00000 0.00000 - C 5.13442 3.88809 10.58126 -0.04754 -0.01106 -0.00059 -130.50774 -454.20647 -917.07206 -0.01679 0.00000 0.00000 0.00000 - C 1.30973 -0.17258 -0.58937 -0.02184 -0.02101 -0.00050 87.39031 314.29070 243.30889 -0.01496 0.00000 0.00000 0.00000 - C 4.17051 -0.24420 -0.47782 -0.05600 0.02867 -0.00977 -375.88001 -226.86325 -550.69034 -0.00520 0.00000 0.00000 0.00000 - C 2.00720 1.03887 -0.48644 -0.01009 -0.00982 -0.01092 299.35638 -138.20837 893.12864 0.00684 0.00000 0.00000 0.00000 - C 3.42690 0.99950 -0.43126 0.00665 -0.00293 -0.00510 -663.49566 99.98134 900.96937 0.00684 0.00000 0.00000 0.00000 - C 7.22841 0.20685 10.63681 0.00156 -0.01617 -0.02792 157.45610 219.89959 -219.55395 -0.01069 0.00000 0.00000 0.00000 - C 1.52594 0.14416 10.52576 0.01266 0.04147 0.02695 -223.96581 -729.76721 804.07027 -0.01280 0.00000 0.00000 0.00000 - C -0.60491 1.44367 10.65586 0.01778 -0.01895 -0.00620 1125.16580 748.73059 225.39403 0.00341 0.00000 0.00000 0.00000 - C 0.81784 1.39850 10.61954 0.00025 0.00159 -0.00459 41.67885 56.67480 102.74557 -0.01184 0.00000 0.00000 0.00000 - C 1.26409 2.24552 -0.62192 0.05357 0.03172 0.01523 -913.40676 325.23955 -398.81190 0.00319 0.00000 0.00000 0.00000 - C 4.10557 2.22213 -0.49129 0.03765 0.01654 -0.01549 116.19292 -89.52278 426.59103 -0.01381 0.00000 0.00000 0.00000 - C 2.01996 3.49387 -0.55214 -0.05899 -0.00038 -0.00936 361.58102 -322.09618 -194.99878 0.00267 0.00000 0.00000 0.00000 - C 3.38130 3.46353 -0.55349 0.07120 -0.00365 0.01819 -465.32088 374.23665 917.41127 0.00938 0.00000 0.00000 0.00000 - C 7.22613 2.67761 10.61088 -0.01244 -0.02880 -0.01080 -332.81473 206.79746 10.97048 0.01634 0.00000 0.00000 0.00000 - C 1.50617 2.65193 10.63949 0.02952 -0.03557 0.00220 -80.47490 -122.84163 -569.73049 0.01297 0.00000 0.00000 0.00000 - C -0.59583 3.85949 10.51011 0.01397 0.04669 0.02874 170.16954 20.66697 -200.93477 -0.01125 0.00000 0.00000 0.00000 - C 0.83717 3.85303 10.59464 -0.03415 0.01348 -0.01330 -252.18651 -484.52732 353.69837 0.01958 0.00000 0.00000 0.00000 -32 -time= 972.000 (fs) Energy= -186.54183 (Hartree) Temperature= 504.543 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.53678 -0.15420 -0.61719 0.03910 -0.04130 0.00250 -169.04584 -433.79472 88.92820 -0.00168 0.00000 0.00000 0.00000 - C -0.15971 -0.16536 -0.71520 0.06138 0.02072 0.00260 -352.83834 -124.93442 129.80138 0.01137 0.00000 0.00000 0.00000 - C 6.29699 1.05710 -0.65958 -0.02083 -0.01439 -0.00406 -793.10769 852.15363 -1189.28582 0.01635 0.00000 0.00000 0.00000 - C 7.69637 1.06213 -0.72761 0.00298 0.01680 0.00662 187.82705 -582.21208 -1594.49528 0.00056 0.00000 0.00000 0.00000 - C 2.95803 0.19960 10.63511 0.00475 -0.00255 -0.00343 -208.61765 1128.57009 -108.28944 0.01261 0.00000 0.00000 0.00000 - C 5.81003 0.19698 10.52301 0.02847 -0.01981 0.01866 -104.74493 -503.74415 203.49973 0.01916 0.00000 0.00000 0.00000 - C 3.69960 1.41878 10.65434 -0.02054 0.01775 -0.00422 782.93909 537.17801 208.63188 -0.01866 0.00000 0.00000 0.00000 - C 5.14593 1.40289 10.58610 -0.05360 0.02424 0.00145 -246.76036 -521.98813 -765.69449 0.00477 0.00000 0.00000 0.00000 - C 5.59303 2.24712 -0.63969 -0.04828 0.03412 0.01392 -38.43276 -817.55230 639.89716 -0.00795 0.00000 0.00000 0.00000 - C -0.10090 2.30669 -0.69099 -0.05152 -0.00455 -0.01330 294.55152 57.11165 -1050.94186 -0.00587 0.00000 0.00000 0.00000 - C 6.26161 3.50760 -0.67704 -0.00016 0.01305 -0.00944 -157.92344 1243.02149 128.12163 -0.00789 0.00000 0.00000 0.00000 - C 7.68491 3.56846 -0.78214 -0.01281 -0.05991 0.01693 -520.86503 -876.19338 -19.14735 0.00072 0.00000 0.00000 0.00000 - C 2.93328 2.66742 10.68970 0.03581 -0.01199 -0.00728 638.81096 -175.21930 627.47103 -0.01236 0.00000 0.00000 0.00000 - C 5.81608 2.63861 10.55091 0.00112 0.01801 0.01135 666.06135 -34.01905 -1146.96313 0.00105 0.00000 0.00000 0.00000 - C 3.67799 3.90522 10.68238 0.00506 -0.02307 -0.01448 1085.54602 321.46907 2119.23664 0.00015 0.00000 0.00000 0.00000 - C 5.13115 3.88310 10.57206 -0.03950 -0.00831 0.00331 -327.04594 -499.92402 -919.56344 -0.01306 0.00000 0.00000 0.00000 - C 1.30970 -0.17030 -0.58695 -0.02182 -0.02501 -0.00060 -2.89230 227.44292 241.18055 -0.01573 0.00000 0.00000 0.00000 - C 4.16444 -0.24528 -0.48374 -0.05220 0.03117 -0.00573 -607.39682 -108.31002 -591.15777 -0.00499 0.00000 0.00000 0.00000 - C 2.00978 1.03708 -0.47796 -0.02029 -0.00407 -0.01308 257.63717 -178.79140 847.90147 0.00702 0.00000 0.00000 0.00000 - C 3.42054 1.00038 -0.42246 0.01524 -0.00251 -0.00735 -636.01035 87.88270 879.79875 0.00758 0.00000 0.00000 0.00000 - C 7.23005 0.20838 10.63346 0.00396 -0.01333 -0.02663 163.92466 153.04113 -335.06065 -0.01414 0.00000 0.00000 0.00000 - C 1.52422 0.13858 10.53491 0.01421 0.04654 0.02477 -171.63312 -558.32119 915.42839 -0.01404 0.00000 0.00000 0.00000 - C -0.59292 1.45038 10.65786 0.00217 -0.02477 -0.00689 1198.69286 670.39382 199.68446 0.00317 0.00000 0.00000 0.00000 - C 0.81827 1.39913 10.62037 0.00560 -0.00088 -0.00474 42.71749 63.25928 83.69343 -0.00760 0.00000 0.00000 0.00000 - C 1.25717 2.25008 -0.62528 0.06660 0.02519 0.01696 -691.91663 456.39223 -335.89045 0.00309 0.00000 0.00000 0.00000 - C 4.10829 2.22192 -0.48766 0.03302 0.01556 -0.01339 271.86625 -21.12693 362.46203 -0.01624 0.00000 0.00000 0.00000 - C 2.02114 3.49063 -0.55448 -0.06428 0.00487 -0.00775 117.66978 -323.66634 -233.77163 0.00297 0.00000 0.00000 0.00000 - C 3.37959 3.46712 -0.54357 0.07384 -0.00987 0.01522 -170.91927 359.16167 992.55021 0.01070 0.00000 0.00000 0.00000 - C 7.22229 2.67849 10.61054 -0.00156 -0.02671 -0.01210 -384.23982 87.73101 -33.74776 0.01703 0.00000 0.00000 0.00000 - C 1.50658 2.64923 10.63388 0.03446 -0.03407 0.00473 41.59108 -269.91864 -560.72086 0.01057 0.00000 0.00000 0.00000 - C -0.59355 3.86163 10.50928 0.00786 0.04458 0.02904 227.92210 213.71897 -82.18118 -0.00962 0.00000 0.00000 0.00000 - C 0.83323 3.84874 10.59762 -0.02819 0.01437 -0.01325 -393.36709 -428.81158 298.62417 0.02097 0.00000 0.00000 0.00000 -32 -time= 973.000 (fs) Energy= -186.54374 (Hartree) Temperature= 517.536 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.53671 -0.16025 -0.61620 0.03182 -0.02829 0.00112 -7.37148 -604.52254 99.21848 -0.00244 0.00000 0.00000 0.00000 - C -0.16070 -0.16576 -0.71379 0.05840 0.01173 0.00056 -99.06419 -39.24507 140.51659 0.01061 0.00000 0.00000 0.00000 - C 6.28820 1.06503 -0.67164 -0.00784 -0.03034 -0.00236 -879.25406 792.69041 -1206.10299 0.01629 0.00000 0.00000 0.00000 - C 7.69837 1.05700 -0.74329 -0.00434 0.02265 0.00860 200.14998 -512.74209 -1567.17394 -0.00173 0.00000 0.00000 0.00000 - C 2.95614 0.21078 10.63388 0.01069 -0.01504 0.00094 -188.96584 1118.05947 -122.51941 0.00765 0.00000 0.00000 0.00000 - C 5.81016 0.19112 10.52581 0.02726 -0.01509 0.01560 12.94979 -585.63880 280.61987 0.01743 0.00000 0.00000 0.00000 - C 3.70658 1.42488 10.65625 -0.02761 0.01350 -0.00548 698.00231 610.56380 191.12745 -0.01201 0.00000 0.00000 0.00000 - C 5.14124 1.39867 10.57850 -0.04060 0.02735 0.00280 -468.36602 -421.76562 -759.75377 0.00366 0.00000 0.00000 0.00000 - C 5.59065 2.24035 -0.63272 -0.04992 0.05218 0.01107 -238.07000 -676.46869 697.41063 -0.00556 0.00000 0.00000 0.00000 - C -0.10009 2.30708 -0.70205 -0.05683 -0.00971 -0.01232 81.54253 38.30304 -1105.99523 -0.00300 0.00000 0.00000 0.00000 - C 6.26002 3.52057 -0.67615 -0.00158 -0.00673 -0.00864 -158.59334 1297.01362 89.05079 -0.00772 0.00000 0.00000 0.00000 - C 7.67918 3.55723 -0.78163 -0.00635 -0.04313 0.01575 -573.82419 -1123.87374 50.81334 -0.00033 0.00000 0.00000 0.00000 - C 2.94115 2.66517 10.69567 0.03111 -0.00452 -0.00702 786.87508 -224.76502 597.34054 -0.01294 0.00000 0.00000 0.00000 - C 5.82279 2.63901 10.53991 -0.01048 0.01051 0.01218 670.67522 40.45493 -1100.09691 0.00018 0.00000 0.00000 0.00000 - C 3.68905 3.90748 10.70297 -0.00954 -0.01975 -0.02088 1106.44756 226.10686 2059.30864 -0.00220 0.00000 0.00000 0.00000 - C 5.12625 3.87775 10.56300 -0.02897 -0.00488 0.00703 -490.38126 -534.27320 -905.92967 -0.00870 0.00000 0.00000 0.00000 - C 1.30877 -0.16906 -0.58457 -0.02112 -0.02745 -0.00075 -93.09394 124.07348 238.65054 -0.01514 0.00000 0.00000 0.00000 - C 4.15621 -0.24507 -0.48988 -0.04401 0.03231 -0.00183 -823.22803 20.60094 -614.89732 -0.00467 0.00000 0.00000 0.00000 - C 2.01151 1.03513 -0.47002 -0.02845 0.00158 -0.01497 173.73086 -195.60836 793.79619 0.00672 0.00000 0.00000 0.00000 - C 3.41481 1.00115 -0.41397 0.02231 -0.00137 -0.00976 -573.02242 77.54034 849.35740 0.00796 0.00000 0.00000 0.00000 - C 7.23186 0.20936 10.62901 0.00610 -0.01003 -0.02469 180.29847 97.94479 -445.20910 -0.01638 0.00000 0.00000 0.00000 - C 1.52309 0.13492 10.54509 0.01509 0.04894 0.02222 -112.89804 -365.89730 1017.81083 -0.01489 0.00000 0.00000 0.00000 - C -0.58084 1.45606 10.65957 -0.01391 -0.02914 -0.00773 1207.64591 567.98911 171.14217 0.00280 0.00000 0.00000 0.00000 - C 0.81893 1.39973 10.62102 0.01149 -0.00311 -0.00468 65.84702 59.61955 64.05851 -0.00250 0.00000 0.00000 0.00000 - C 1.25300 2.25569 -0.62794 0.07364 0.01788 0.01811 -416.57002 560.57849 -265.82114 0.00276 0.00000 0.00000 0.00000 - C 4.11237 2.22235 -0.48459 0.02716 0.01407 -0.01086 408.37432 43.22562 307.03731 -0.01769 0.00000 0.00000 0.00000 - C 2.01966 3.48760 -0.55714 -0.06250 0.00958 -0.00572 -148.09438 -303.53377 -265.85233 0.00298 0.00000 0.00000 0.00000 - C 3.38094 3.47030 -0.53301 0.06960 -0.01505 0.01198 134.37606 318.36018 1055.43987 0.01095 0.00000 0.00000 0.00000 - C 7.21838 2.67827 10.60971 0.01040 -0.02286 -0.01307 -390.67669 -22.66472 -83.80520 0.01663 0.00000 0.00000 0.00000 - C 1.50842 2.64512 10.62847 0.03741 -0.02953 0.00710 184.06756 -410.77890 -541.20857 0.00719 0.00000 0.00000 0.00000 - C -0.59095 3.86561 10.50966 0.00070 0.03914 0.02874 260.43420 398.04528 37.86208 -0.00734 0.00000 0.00000 0.00000 - C 0.82814 3.84505 10.60006 -0.01909 0.01446 -0.01276 -509.94297 -369.39208 243.80435 0.02143 0.00000 0.00000 0.00000 -32 -time= 974.000 (fs) Energy= -186.54503 (Hartree) Temperature= 528.587 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.53795 -0.16746 -0.61516 0.02159 -0.01298 -0.00031 124.17154 -721.47198 103.80287 -0.00308 0.00000 0.00000 0.00000 - C -0.15928 -0.16566 -0.71237 0.05215 0.00172 -0.00147 142.37488 9.27520 142.80955 0.00892 0.00000 0.00000 0.00000 - C 6.27908 1.07170 -0.68380 0.00431 -0.04404 -0.00076 -911.65801 667.28724 -1215.88943 0.01508 0.00000 0.00000 0.00000 - C 7.70020 1.05281 -0.75860 -0.01122 0.02665 0.01044 182.18984 -419.07617 -1531.65325 -0.00329 0.00000 0.00000 0.00000 - C 2.95469 0.22134 10.63270 0.01564 -0.02610 0.00543 -144.78704 1055.88898 -118.66391 0.00228 0.00000 0.00000 0.00000 - C 5.81141 0.18464 10.52926 0.02327 -0.00881 0.01228 125.65254 -648.02416 345.08145 0.01447 0.00000 0.00000 0.00000 - C 3.71242 1.43155 10.65794 -0.03370 0.00814 -0.00660 583.85017 666.39838 168.45687 -0.00460 0.00000 0.00000 0.00000 - C 5.13488 1.39559 10.57102 -0.02518 0.02801 0.00405 -636.22658 -308.64882 -748.20671 0.00223 0.00000 0.00000 0.00000 - C 5.58621 2.23575 -0.62528 -0.04902 0.06592 0.00805 -444.47008 -460.71007 743.13433 -0.00319 0.00000 0.00000 0.00000 - C -0.10162 2.30706 -0.71362 -0.05654 -0.01466 -0.01090 -153.44084 -1.83622 -1156.96211 -0.00032 0.00000 0.00000 0.00000 - C 6.25837 3.53327 -0.67562 -0.00218 -0.02650 -0.00761 -165.12217 1269.21970 53.28920 -0.00614 0.00000 0.00000 0.00000 - C 7.67318 3.54420 -0.78047 0.00083 -0.02398 0.01436 -600.08337 -1302.16045 115.88937 -0.00149 0.00000 0.00000 0.00000 - C 2.95030 2.66274 10.70135 0.02484 0.00295 -0.00670 915.48020 -243.43524 568.26479 -0.01292 0.00000 0.00000 0.00000 - C 5.82906 2.63985 10.52942 -0.02200 0.00285 0.01276 627.35186 83.93918 -1049.75622 -0.00025 0.00000 0.00000 0.00000 - C 3.69972 3.90893 10.72270 -0.02373 -0.01613 -0.02685 1066.99474 144.47671 1972.96288 -0.00470 0.00000 0.00000 0.00000 - C 5.12015 3.87221 10.55423 -0.01655 -0.00095 0.01048 -610.17107 -554.44123 -876.91223 -0.00396 0.00000 0.00000 0.00000 - C 1.30696 -0.16896 -0.58221 -0.01990 -0.02824 -0.00094 -180.42974 10.57916 235.51532 -0.01337 0.00000 0.00000 0.00000 - C 4.14616 -0.24353 -0.49611 -0.03226 0.03197 0.00195 -1005.20367 154.19302 -622.50068 -0.00416 0.00000 0.00000 0.00000 - C 2.01208 1.03324 -0.46270 -0.03378 0.00675 -0.01656 56.09887 -189.05281 731.86337 0.00589 0.00000 0.00000 0.00000 - C 3.41000 1.00187 -0.40588 0.02718 0.00038 -0.01222 -480.77462 71.89891 808.97960 0.00785 0.00000 0.00000 0.00000 - C 7.23391 0.20992 10.62354 0.00761 -0.00641 -0.02210 205.53065 56.48412 -547.33552 -0.01738 0.00000 0.00000 0.00000 - C 1.52259 0.13329 10.55619 0.01543 0.04853 0.01936 -50.53051 -163.54129 1109.62727 -0.01534 0.00000 0.00000 0.00000 - C -0.56934 1.46053 10.66096 -0.02922 -0.03205 -0.00875 1150.12931 447.53605 139.13087 0.00229 0.00000 0.00000 0.00000 - C 0.82006 1.40020 10.62146 0.01734 -0.00498 -0.00440 113.35416 46.76030 44.67404 0.00314 0.00000 0.00000 0.00000 - C 1.25188 2.26203 -0.62984 0.07346 0.00993 0.01851 -112.09887 634.53847 -190.96701 0.00218 0.00000 0.00000 0.00000 - C 4.11758 2.22337 -0.48197 0.02017 0.01237 -0.00796 520.66443 101.40040 262.09889 -0.01790 0.00000 0.00000 0.00000 - C 2.01559 3.48496 -0.56003 -0.05400 0.01370 -0.00318 -406.49575 -263.92102 -289.55331 0.00290 0.00000 0.00000 0.00000 - C 3.38516 3.47286 -0.52196 0.05913 -0.01905 0.00846 422.13658 256.14298 1104.93807 0.01014 0.00000 0.00000 0.00000 - C 7.21490 2.67709 10.60833 0.02218 -0.01782 -0.01368 -347.67438 -117.14876 -137.88668 0.01523 0.00000 0.00000 0.00000 - C 1.51181 2.63979 10.62335 0.03827 -0.02235 0.00924 338.75391 -532.85478 -511.89610 0.00310 0.00000 0.00000 0.00000 - C -0.58832 3.87121 10.51123 -0.00663 0.03107 0.02780 263.30966 559.89987 156.67019 -0.00444 0.00000 0.00000 0.00000 - C 0.82225 3.84195 10.60197 -0.00746 0.01404 -0.01186 -588.87661 -309.59567 190.99420 0.02085 0.00000 0.00000 0.00000 -32 -time= 975.000 (fs) Energy= -186.54516 (Hartree) Temperature= 533.663 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54009 -0.17521 -0.61414 0.00957 0.00373 -0.00175 213.43801 -775.13395 102.49713 -0.00332 0.00000 0.00000 0.00000 - C -0.15570 -0.16550 -0.71100 0.04329 -0.00778 -0.00343 357.98664 16.38338 136.67498 0.00647 0.00000 0.00000 0.00000 - C 6.27014 1.07655 -0.69599 0.01421 -0.05356 0.00090 -893.85285 485.20659 -1219.06803 0.01255 0.00000 0.00000 0.00000 - C 7.70155 1.04972 -0.77349 -0.01707 0.02826 0.01211 135.79287 -308.88178 -1488.52489 -0.00418 0.00000 0.00000 0.00000 - C 2.95389 0.23082 10.63173 0.01928 -0.03526 0.00985 -80.11321 947.96997 -96.27559 -0.00320 0.00000 0.00000 0.00000 - C 5.81363 0.17780 10.53322 0.01732 -0.00153 0.00871 221.86870 -684.41866 395.79641 0.01052 0.00000 0.00000 0.00000 - C 3.71686 1.43855 10.65935 -0.03831 0.00174 -0.00755 444.51730 700.08388 141.11182 0.00312 0.00000 0.00000 0.00000 - C 5.12748 1.39366 10.56370 -0.00859 0.02650 0.00522 -740.32212 -192.82984 -731.49596 0.00063 0.00000 0.00000 0.00000 - C 5.57974 2.23386 -0.61752 -0.04451 0.07365 0.00479 -647.16334 -188.16534 776.38582 -0.00117 0.00000 0.00000 0.00000 - C -0.10550 2.30643 -0.72564 -0.05061 -0.01911 -0.00897 -387.22675 -62.44012 -1202.08058 0.00194 0.00000 0.00000 0.00000 - C 6.25663 3.54486 -0.67540 -0.00202 -0.04530 -0.00643 -174.15634 1159.68479 21.77285 -0.00340 0.00000 0.00000 0.00000 - C 7.66721 3.53019 -0.77872 0.00791 -0.00424 0.01274 -596.64877 -1401.30902 175.22514 -0.00247 0.00000 0.00000 0.00000 - C 2.96048 2.66043 10.70676 0.01706 0.01016 -0.00637 1018.16732 -231.21256 540.51681 -0.01226 0.00000 0.00000 0.00000 - C 5.83443 2.64081 10.51945 -0.03228 -0.00437 0.01315 536.40236 95.72992 -997.04517 -0.00034 0.00000 0.00000 0.00000 - C 3.70941 3.90970 10.74132 -0.03650 -0.01250 -0.03232 968.88513 77.79335 1861.91543 -0.00723 0.00000 0.00000 0.00000 - C 5.11336 3.86663 10.54590 -0.00319 0.00329 0.01353 -678.58149 -558.34107 -833.62671 0.00090 0.00000 0.00000 0.00000 - C 1.30433 -0.17002 -0.57990 -0.01817 -0.02728 -0.00118 -262.69297 -106.18075 231.60503 -0.01066 0.00000 0.00000 0.00000 - C 4.13477 -0.24067 -0.50225 -0.01815 0.03006 0.00550 -1138.57933 286.36733 -614.47762 -0.00340 0.00000 0.00000 0.00000 - C 2.01124 1.03162 -0.45607 -0.03584 0.01124 -0.01774 -83.56904 -161.13086 663.35294 0.00444 0.00000 0.00000 0.00000 - C 3.40631 1.00261 -0.39829 0.02920 0.00257 -0.01460 -368.41829 73.48522 758.40783 0.00718 0.00000 0.00000 0.00000 - C 7.23628 0.21022 10.61715 0.00811 -0.00267 -0.01905 236.99335 29.97513 -638.75206 -0.01717 0.00000 0.00000 0.00000 - C 1.52272 0.13366 10.56808 0.01533 0.04547 0.01627 13.24549 37.10674 1189.63863 -0.01535 0.00000 0.00000 0.00000 - C -0.55905 1.46368 10.66199 -0.04247 -0.03344 -0.00995 1029.32898 315.03474 102.89952 0.00160 0.00000 0.00000 0.00000 - C 0.82191 1.40046 10.62173 0.02234 -0.00632 -0.00389 185.02699 26.19800 26.44132 0.00897 0.00000 0.00000 0.00000 - C 1.25380 2.26879 -0.63099 0.06604 0.00136 0.01808 191.62967 675.58722 -114.46966 0.00142 0.00000 0.00000 0.00000 - C 4.12362 2.22489 -0.47968 0.01210 0.01073 -0.00486 604.05510 152.53744 229.15410 -0.01673 0.00000 0.00000 0.00000 - C 2.00929 3.48288 -0.56306 -0.04006 0.01730 -0.00011 -629.77108 -207.25607 -302.74310 0.00294 0.00000 0.00000 0.00000 - C 3.39183 3.47464 -0.51057 0.04393 -0.02165 0.00479 666.60349 177.37665 1139.88405 0.00838 0.00000 0.00000 0.00000 - C 7.21234 2.67519 10.60638 0.03234 -0.01221 -0.01395 -255.97656 -190.81945 -194.49767 0.01297 0.00000 0.00000 0.00000 - C 1.51678 2.63354 10.61862 0.03713 -0.01322 0.01119 496.98818 -625.24412 -473.72754 -0.00136 0.00000 0.00000 0.00000 - C -0.58596 3.87809 10.51395 -0.01323 0.02100 0.02622 235.87463 688.37515 271.57359 -0.00100 0.00000 0.00000 0.00000 - C 0.81605 3.83944 10.60339 0.00576 0.01332 -0.01060 -619.73208 -251.53191 141.93116 0.01920 0.00000 0.00000 0.00000 -32 -time= 976.000 (fs) Energy= -186.54380 (Hartree) Temperature= 529.762 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54262 -0.18281 -0.61319 -0.00293 0.02063 -0.00327 253.01606 -759.69218 95.22091 -0.00302 0.00000 0.00000 0.00000 - C -0.15033 -0.16566 -0.70977 0.03230 -0.01556 -0.00532 536.96492 -15.78003 122.43854 0.00353 0.00000 0.00000 0.00000 - C 6.26179 1.07919 -0.70815 0.02089 -0.05758 0.00285 -835.09502 263.78683 -1215.40431 0.00873 0.00000 0.00000 0.00000 - C 7.70221 1.04780 -0.78787 -0.02156 0.02713 0.01360 65.22312 -192.05010 -1438.47934 -0.00451 0.00000 0.00000 0.00000 - C 2.95388 0.23884 10.63118 0.02143 -0.04224 0.01401 -0.38029 802.20674 -55.59790 -0.00847 0.00000 0.00000 0.00000 - C 5.81657 0.17089 10.53754 0.01014 0.00606 0.00500 293.47991 -690.74594 431.75115 0.00593 0.00000 0.00000 0.00000 - C 3.71973 1.44562 10.66045 -0.04089 -0.00548 -0.00829 286.14505 707.26799 109.87344 0.01065 0.00000 0.00000 0.00000 - C 5.11972 1.39282 10.55660 0.00773 0.02326 0.00639 -775.83066 -83.24230 -709.95308 -0.00099 0.00000 0.00000 0.00000 - C 5.57142 2.23503 -0.60956 -0.03557 0.07448 0.00114 -831.18092 116.37224 796.13136 0.00032 0.00000 0.00000 0.00000 - C -0.11146 2.30502 -0.73803 -0.04000 -0.02264 -0.00651 -596.45334 -141.43800 -1239.21231 0.00372 0.00000 0.00000 0.00000 - C 6.25481 3.55459 -0.67545 -0.00137 -0.06205 -0.00514 -182.50426 972.39649 -4.83159 0.00008 0.00000 0.00000 0.00000 - C 7.66157 3.51600 -0.77644 0.01410 0.01457 0.01089 -563.94006 -1418.84437 227.86702 -0.00309 0.00000 0.00000 0.00000 - C 2.97137 2.65854 10.71190 0.00807 0.01684 -0.00602 1088.69776 -189.19234 514.13620 -0.01094 0.00000 0.00000 0.00000 - C 5.83846 2.64159 10.51002 -0.04013 -0.01063 0.01336 402.96746 77.69047 -942.70302 -0.00018 0.00000 0.00000 0.00000 - C 3.71759 3.90996 10.75860 -0.04695 -0.00896 -0.03717 817.97836 26.12899 1728.26408 -0.00969 0.00000 0.00000 0.00000 - C 5.10645 3.86118 10.53812 0.01001 0.00763 0.01623 -691.73855 -544.70829 -777.71360 0.00558 0.00000 0.00000 0.00000 - C 1.30096 -0.17221 -0.57763 -0.01584 -0.02456 -0.00142 -337.78947 -218.97661 226.70522 -0.00727 0.00000 0.00000 0.00000 - C 4.12263 -0.23656 -0.50817 -0.00296 0.02652 0.00880 -1213.60510 410.67942 -591.79551 -0.00231 0.00000 0.00000 0.00000 - C 2.00892 1.03048 -0.45017 -0.03453 0.01482 -0.01858 -231.73545 -114.65218 589.94636 0.00229 0.00000 0.00000 0.00000 - C 3.40384 1.00345 -0.39131 0.02822 0.00507 -0.01684 -247.69499 84.11407 697.99517 0.00598 0.00000 0.00000 0.00000 - C 7.23899 0.21041 10.60998 0.00738 0.00112 -0.01559 270.54396 18.93101 -717.54716 -0.01589 0.00000 0.00000 0.00000 - C 1.52349 0.13591 10.58065 0.01500 0.04004 0.01303 76.62991 225.10138 1256.88465 -0.01487 0.00000 0.00000 0.00000 - C -0.55051 1.46545 10.66261 -0.05245 -0.03344 -0.01127 853.76439 176.77481 61.71339 0.00070 0.00000 0.00000 0.00000 - C 0.82469 1.40046 10.62183 0.02574 -0.00698 -0.00317 277.40805 0.05963 10.29839 0.01459 0.00000 0.00000 0.00000 - C 1.25845 2.27560 -0.63139 0.05254 -0.00781 0.01679 464.68949 681.20464 -39.74362 0.00061 0.00000 0.00000 0.00000 - C 4.13016 2.22686 -0.47759 0.00301 0.00924 -0.00158 654.08720 196.89823 209.03255 -0.01413 0.00000 0.00000 0.00000 - C 2.00134 3.48153 -0.56609 -0.02255 0.02021 0.00341 -795.38991 -135.73626 -303.25152 0.00324 0.00000 0.00000 0.00000 - C 3.40031 3.47552 -0.49897 0.02604 -0.02248 0.00105 848.24758 87.85465 1159.64677 0.00582 0.00000 0.00000 0.00000 - C 7.21112 2.67277 10.60386 0.03956 -0.00659 -0.01391 -122.26842 -241.28924 -252.20242 0.01007 0.00000 0.00000 0.00000 - C 1.52329 2.62674 10.61434 0.03425 -0.00291 0.01296 650.51164 -679.87331 -427.49200 -0.00584 0.00000 0.00000 0.00000 - C -0.58415 3.88585 10.51775 -0.01819 0.00962 0.02406 181.16651 775.20095 379.95818 0.00282 0.00000 0.00000 0.00000 - C 0.81009 3.83747 10.60437 0.01934 0.01267 -0.00904 -595.91493 -196.44741 98.06399 0.01652 0.00000 0.00000 0.00000 -32 -time= 977.000 (fs) Energy= -186.54092 (Hartree) Temperature= 515.681 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54503 -0.18955 -0.61237 -0.01446 0.03604 -0.00488 240.91259 -674.40635 81.62712 -0.00220 0.00000 0.00000 0.00000 - C -0.14362 -0.16646 -0.70877 0.01966 -0.02090 -0.00712 670.54229 -80.09121 100.39075 0.00040 0.00000 0.00000 0.00000 - C 6.25431 1.07945 -0.72018 0.02409 -0.05577 0.00523 -748.72053 25.71178 -1203.67620 0.00382 0.00000 0.00000 0.00000 - C 7.70197 1.04700 -0.80170 -0.02458 0.02317 0.01491 -23.89043 -79.88730 -1382.30769 -0.00448 0.00000 0.00000 0.00000 - C 2.95477 0.24511 10.63120 0.02208 -0.04696 0.01777 88.25715 627.56074 2.25208 -0.01322 0.00000 0.00000 0.00000 - C 5.81992 0.16423 10.54206 0.00272 0.01336 0.00122 335.44097 -665.70554 452.37718 0.00116 0.00000 0.00000 0.00000 - C 3.72090 1.45247 10.66120 -0.04096 -0.01323 -0.00889 117.09099 684.59471 75.52546 0.01746 0.00000 0.00000 0.00000 - C 5.11228 1.39295 10.54977 0.02230 0.01892 0.00753 -743.85985 12.94445 -683.58773 -0.00252 0.00000 0.00000 0.00000 - C 5.56164 2.23927 -0.60155 -0.02219 0.06854 -0.00308 -978.24113 424.31294 800.77007 0.00125 0.00000 0.00000 0.00000 - C -0.11908 2.30267 -0.75069 -0.02626 -0.02491 -0.00359 -761.80327 -235.04766 -1266.18122 0.00510 0.00000 0.00000 0.00000 - C 6.25293 3.56175 -0.67571 -0.00072 -0.07539 -0.00375 -188.13724 715.84361 -26.14308 0.00375 0.00000 0.00000 0.00000 - C 7.65651 3.50242 -0.77371 0.01903 0.03127 0.00891 -505.60435 -1358.61674 272.81829 -0.00328 0.00000 0.00000 0.00000 - C 2.98259 2.65734 10.71679 -0.00176 0.02259 -0.00572 1122.09388 -119.58190 489.18176 -0.00890 0.00000 0.00000 0.00000 - C 5.84083 2.64192 10.50114 -0.04461 -0.01563 0.01349 237.08249 33.74188 -887.50964 0.00015 0.00000 0.00000 0.00000 - C 3.72383 3.90986 10.77435 -0.05426 -0.00552 -0.04136 623.89060 -10.91808 1574.53998 -0.01196 0.00000 0.00000 0.00000 - C 5.09994 3.85605 10.53101 0.02185 0.01180 0.01863 -650.31746 -513.16013 -710.68302 0.00975 0.00000 0.00000 0.00000 - C 1.29692 -0.17541 -0.57542 -0.01288 -0.02023 -0.00164 -403.26860 -320.50084 220.78207 -0.00352 0.00000 0.00000 0.00000 - C 4.11038 -0.23136 -0.51373 0.01210 0.02138 0.01184 -1225.81098 520.34544 -555.45813 -0.00087 0.00000 0.00000 0.00000 - C 2.00518 1.02994 -0.44504 -0.03021 0.01734 -0.01900 -374.48273 -53.39321 513.07650 -0.00049 0.00000 0.00000 0.00000 - C 3.40253 1.00450 -0.38503 0.02441 0.00774 -0.01876 -131.00921 105.06630 628.33036 0.00428 0.00000 0.00000 0.00000 - C 7.24200 0.21065 10.60215 0.00531 0.00471 -0.01189 301.05780 23.56000 -782.05103 -0.01369 0.00000 0.00000 0.00000 - C 1.52487 0.13982 10.59376 0.01459 0.03263 0.00963 138.68261 390.65380 1310.69352 -0.01383 0.00000 0.00000 0.00000 - C -0.54414 1.46584 10.66276 -0.05816 -0.03213 -0.01271 636.93915 38.53954 15.06426 -0.00043 0.00000 0.00000 0.00000 - C 0.82853 1.40017 10.62180 0.02684 -0.00681 -0.00219 383.85523 -28.80108 -2.86693 0.01962 0.00000 0.00000 0.00000 - C 1.26527 2.28209 -0.63109 0.03472 -0.01735 0.01469 681.92201 648.92550 29.63999 -0.00005 0.00000 0.00000 0.00000 - C 4.13683 2.22921 -0.47557 -0.00706 0.00798 0.00166 666.53367 235.11683 202.42536 -0.01017 0.00000 0.00000 0.00000 - C 1.99245 3.48100 -0.56899 -0.00345 0.02241 0.00719 -888.60869 -52.15410 -289.20721 0.00381 0.00000 0.00000 0.00000 - C 3.40987 3.47547 -0.48733 0.00749 -0.02130 -0.00264 955.94232 -5.09290 1163.92551 0.00264 0.00000 0.00000 0.00000 - C 7.21154 2.67009 10.60076 0.04288 -0.00136 -0.01365 41.32813 -268.55190 -309.78625 0.00673 0.00000 0.00000 0.00000 - C 1.53121 2.61982 10.61060 0.02987 0.00770 0.01451 792.12218 -691.90956 -373.97978 -0.01002 0.00000 0.00000 0.00000 - C -0.58309 3.89400 10.52254 -0.02068 -0.00235 0.02139 105.99337 814.97094 479.37739 0.00677 0.00000 0.00000 0.00000 - C 0.80493 3.83603 10.60498 0.03205 0.01222 -0.00722 -515.93295 -144.06998 60.64023 0.01293 0.00000 0.00000 0.00000 -32 -time= 978.000 (fs) Energy= -186.53681 (Hartree) Temperature= 492.312 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54684 -0.19481 -0.61176 -0.02379 0.04817 -0.00657 181.17062 -525.37687 61.37141 -0.00109 0.00000 0.00000 0.00000 - C -0.13611 -0.16812 -0.70806 0.00576 -0.02364 -0.00884 751.84154 -166.51324 70.89550 -0.00265 0.00000 0.00000 0.00000 - C 6.24782 1.07740 -0.73200 0.02423 -0.04886 0.00816 -649.08802 -204.86364 -1182.09821 -0.00171 0.00000 0.00000 0.00000 - C 7.70071 1.04716 -0.81490 -0.02606 0.01668 0.01606 -125.47238 15.92116 -1320.73769 -0.00424 0.00000 0.00000 0.00000 - C 2.95656 0.24945 10.63196 0.02134 -0.04944 0.02101 179.57268 433.40014 75.66666 -0.01716 0.00000 0.00000 0.00000 - C 5.82339 0.15813 10.54664 -0.00423 0.01992 -0.00255 346.73755 -610.45335 457.34157 -0.00342 0.00000 0.00000 0.00000 - C 3.72037 1.45876 10.66159 -0.03821 -0.02113 -0.00930 -52.22606 629.87820 38.70501 0.02304 0.00000 0.00000 0.00000 - C 5.10576 1.39387 10.54324 0.03390 0.01398 0.00870 -651.64035 91.17342 -652.51847 -0.00384 0.00000 0.00000 0.00000 - C 5.55094 2.24635 -0.59367 -0.00518 0.05699 -0.00783 -1069.96565 707.68086 787.98188 0.00175 0.00000 0.00000 0.00000 - C -0.12778 2.29929 -0.76351 -0.01117 -0.02551 -0.00030 -870.34161 -338.01686 -1281.09956 0.00618 0.00000 0.00000 0.00000 - C 6.25101 3.56579 -0.67612 -0.00062 -0.08397 -0.00231 -191.07833 404.13737 -41.72466 0.00702 0.00000 0.00000 0.00000 - C 7.65225 3.49012 -0.77062 0.02250 0.04494 0.00680 -426.89478 -1229.30559 309.57772 -0.00308 0.00000 0.00000 0.00000 - C 2.99374 2.65708 10.72144 -0.01200 0.02709 -0.00546 1114.85624 -26.17633 465.46419 -0.00610 0.00000 0.00000 0.00000 - C 5.84136 2.64161 10.49283 -0.04518 -0.01910 0.01360 52.67393 -30.89270 -831.79417 0.00061 0.00000 0.00000 0.00000 - C 3.72783 3.90952 10.78838 -0.05775 -0.00223 -0.04495 399.56587 -33.74485 1403.45785 -0.01393 0.00000 0.00000 0.00000 - C 5.09434 3.85140 10.52467 0.03131 0.01568 0.02088 -559.92842 -464.37409 -633.73917 0.01305 0.00000 0.00000 0.00000 - C 1.29236 -0.17946 -0.57328 -0.00910 -0.01442 -0.00182 -456.46850 -404.11860 213.94944 0.00038 0.00000 0.00000 0.00000 - C 4.09862 -0.22527 -0.51879 0.02604 0.01480 0.01455 -1175.74465 608.74770 -506.55460 0.00088 0.00000 0.00000 0.00000 - C 2.00018 1.03013 -0.44069 -0.02349 0.01866 -0.01906 -499.33959 18.31205 434.44182 -0.00375 0.00000 0.00000 0.00000 - C 3.40223 1.00587 -0.37952 0.01831 0.01044 -0.02035 -30.04837 137.06575 550.71487 0.00224 0.00000 0.00000 0.00000 - C 7.24523 0.21108 10.59384 0.00190 0.00786 -0.00812 323.02656 43.05327 -831.28452 -0.01075 0.00000 0.00000 0.00000 - C 1.52686 0.14507 10.60726 0.01426 0.02375 0.00615 199.05226 525.55558 1350.44950 -0.01219 0.00000 0.00000 0.00000 - C -0.54018 1.46489 10.66239 -0.05910 -0.02965 -0.01420 396.49919 -94.28746 -37.56504 -0.00175 0.00000 0.00000 0.00000 - C 0.83347 1.39960 10.62168 0.02531 -0.00564 -0.00105 494.85534 -56.96705 -12.00373 0.02371 0.00000 0.00000 0.00000 - C 1.27352 2.28786 -0.63019 0.01487 -0.02676 0.01198 825.50308 577.19704 90.31041 -0.00041 0.00000 0.00000 0.00000 - C 4.14320 2.23190 -0.47347 -0.01774 0.00685 0.00481 637.36861 268.13306 209.20921 -0.00509 0.00000 0.00000 0.00000 - C 1.98343 3.48141 -0.57158 0.01540 0.02359 0.01101 -902.85506 40.52028 -259.52912 0.00451 0.00000 0.00000 0.00000 - C 3.41974 3.47453 -0.47580 -0.01021 -0.01791 -0.00620 986.93341 -93.14896 1152.95950 -0.00096 0.00000 0.00000 0.00000 - C 7.21372 2.66735 10.59710 0.04188 0.00318 -0.01324 218.66523 -274.18288 -366.27847 0.00321 0.00000 0.00000 0.00000 - C 1.54036 2.61322 10.60746 0.02427 0.01785 0.01583 915.63718 -660.06323 -314.04021 -0.01366 0.00000 0.00000 0.00000 - C -0.58288 3.90205 10.52822 -0.02032 -0.01430 0.01834 20.51996 805.25194 567.75040 0.01055 0.00000 0.00000 0.00000 - C 0.80110 3.83510 10.60529 0.04270 0.01215 -0.00524 -383.38748 -93.54212 30.72068 0.00863 0.00000 0.00000 0.00000 -32 -time= 979.000 (fs) Energy= -186.53198 (Hartree) Temperature= 462.360 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54767 -0.19807 -0.61142 -0.03004 0.05551 -0.00826 82.83179 -326.19549 34.15948 0.00002 0.00000 0.00000 0.00000 - C -0.12835 -0.17077 -0.70772 -0.00875 -0.02402 -0.01050 775.66696 -264.26190 34.27228 -0.00539 0.00000 0.00000 0.00000 - C 6.24233 1.07333 -0.74349 0.02209 -0.03831 0.01148 -548.88193 -406.88421 -1148.40800 -0.00731 0.00000 0.00000 0.00000 - C 7.69838 1.04801 -0.82745 -0.02618 0.00819 0.01707 -233.17723 84.90133 -1254.40351 -0.00390 0.00000 0.00000 0.00000 - C 2.95924 0.25174 10.63358 0.01938 -0.04976 0.02370 267.84238 228.97281 162.48474 -0.02006 0.00000 0.00000 0.00000 - C 5.82668 0.15285 10.55110 -0.01019 0.02539 -0.00619 329.25241 -528.10239 446.73638 -0.00746 0.00000 0.00000 0.00000 - C 3.71827 1.46419 10.66159 -0.03268 -0.02860 -0.00956 -210.17248 542.50793 0.19277 0.02694 0.00000 0.00000 0.00000 - C 5.10065 1.39536 10.53708 0.04161 0.00884 0.00992 -511.46048 148.96186 -616.62570 -0.00483 0.00000 0.00000 0.00000 - C 5.54003 2.25578 -0.58612 0.01386 0.04159 -0.01297 -1091.37267 943.30896 755.52584 0.00209 0.00000 0.00000 0.00000 - C -0.13695 2.29485 -0.77633 0.00364 -0.02421 0.00312 -916.51208 -443.50524 -1282.41869 0.00705 0.00000 0.00000 0.00000 - C 6.24908 3.56636 -0.67664 -0.00150 -0.08651 -0.00078 -193.63773 56.97885 -51.34141 0.00946 0.00000 0.00000 0.00000 - C 7.64891 3.47969 -0.76724 0.02460 0.05494 0.00462 -333.83876 -1043.51118 337.63713 -0.00265 0.00000 0.00000 0.00000 - C 3.00439 2.65794 10.72587 -0.02205 0.02982 -0.00536 1065.26224 85.83019 442.83729 -0.00257 0.00000 0.00000 0.00000 - C 5.84001 2.64052 10.48507 -0.04183 -0.02085 0.01373 -134.10041 -109.87880 -775.62956 0.00118 0.00000 0.00000 0.00000 - C 3.72943 3.90909 10.80056 -0.05708 0.00092 -0.04796 160.79763 -42.97867 1217.53196 -0.01547 0.00000 0.00000 0.00000 - C 5.09004 3.84741 10.51920 0.03759 0.01910 0.02313 -430.44443 -399.55613 -547.47483 0.01520 0.00000 0.00000 0.00000 - C 1.28742 -0.18409 -0.57122 -0.00459 -0.00751 -0.00193 -494.06901 -463.72405 206.34487 0.00423 0.00000 0.00000 0.00000 - C 4.08794 -0.21857 -0.52326 0.03811 0.00716 0.01696 -1068.06992 669.92871 -446.45941 0.00282 0.00000 0.00000 0.00000 - C 1.99422 1.03108 -0.43714 -0.01525 0.01868 -0.01880 -596.44088 95.47460 355.58235 -0.00718 0.00000 0.00000 0.00000 - C 3.40268 1.00767 -0.37486 0.01071 0.01296 -0.02152 45.67168 180.21833 466.49740 0.00005 0.00000 0.00000 0.00000 - C 7.24854 0.21183 10.58519 -0.00257 0.01013 -0.00437 330.92174 75.53179 -864.91778 -0.00726 0.00000 0.00000 0.00000 - C 1.52944 0.15131 10.62102 0.01407 0.01387 0.00264 258.01930 623.74419 1375.81653 -0.00997 0.00000 0.00000 0.00000 - C -0.53866 1.46272 10.66142 -0.05526 -0.02611 -0.01571 152.17314 -216.89498 -96.35039 -0.00315 0.00000 0.00000 0.00000 - C 0.83947 1.39880 10.62152 0.02119 -0.00347 0.00025 599.52252 -80.29448 -16.39455 0.02659 0.00000 0.00000 0.00000 - C 1.28239 2.29252 -0.62879 -0.00489 -0.03519 0.00888 887.02485 466.56200 139.79343 -0.00043 0.00000 0.00000 0.00000 - C 4.14884 2.23486 -0.47118 -0.02856 0.00580 0.00766 564.05100 296.46221 229.04242 0.00072 0.00000 0.00000 0.00000 - C 1.97503 3.48279 -0.57372 0.03248 0.02334 0.01467 -839.15440 138.07195 -214.05535 0.00510 0.00000 0.00000 0.00000 - C 3.42918 3.47286 -0.46453 -0.02595 -0.01234 -0.00955 944.72093 -167.18456 1127.26738 -0.00469 0.00000 0.00000 0.00000 - C 7.21764 2.66474 10.59289 0.03676 0.00692 -0.01272 391.84633 -261.03871 -421.09939 -0.00025 0.00000 0.00000 0.00000 - C 1.55052 2.60736 10.60497 0.01769 0.02692 0.01690 1016.01810 -586.24638 -248.64447 -0.01659 0.00000 0.00000 0.00000 - C -0.58351 3.90951 10.53465 -0.01699 -0.02558 0.01506 -63.45990 746.11108 643.52206 0.01384 0.00000 0.00000 0.00000 - C 0.79903 3.83466 10.60538 0.05047 0.01244 -0.00307 -206.83068 -43.30964 8.97876 0.00387 0.00000 0.00000 0.00000 -32 -time= 980.000 (fs) Energy= -186.52710 (Hartree) Temperature= 429.832 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54725 -0.19904 -0.61142 -0.03284 0.05708 -0.00993 -41.34856 -96.70506 -0.07227 0.00085 0.00000 0.00000 0.00000 - C -0.12095 -0.17440 -0.70781 -0.02323 -0.02247 -0.01203 739.49376 -363.58393 -9.20687 -0.00761 0.00000 0.00000 0.00000 - C 6.23775 1.06768 -0.75450 0.01868 -0.02573 0.01497 -457.55215 -565.27346 -1100.99851 -0.01235 0.00000 0.00000 0.00000 - C 7.69497 1.04920 -0.83929 -0.02508 -0.00150 0.01795 -341.41357 118.74438 -1183.88790 -0.00353 0.00000 0.00000 0.00000 - C 2.96272 0.25197 10.63618 0.01645 -0.04805 0.02573 348.00093 23.22229 260.39091 -0.02174 0.00000 0.00000 0.00000 - C 5.82955 0.14862 10.55532 -0.01469 0.02958 -0.00965 287.14938 -423.13841 421.06167 -0.01074 0.00000 0.00000 0.00000 - C 3.71482 1.46843 10.66120 -0.02473 -0.03502 -0.00969 -345.25352 424.25147 -39.40685 0.02884 0.00000 0.00000 0.00000 - C 5.09726 1.39721 10.53132 0.04497 0.00372 0.01117 -339.40839 185.50673 -575.68666 -0.00536 0.00000 0.00000 0.00000 - C 5.52969 2.26693 -0.57910 0.03267 0.02407 -0.01812 -1034.05557 1115.24402 701.81544 0.00253 0.00000 0.00000 0.00000 - C -0.14596 2.28942 -0.78903 0.01694 -0.02089 0.00661 -901.45158 -543.61296 -1269.59250 0.00772 0.00000 0.00000 0.00000 - C 6.24708 3.56335 -0.67718 -0.00340 -0.08236 0.00081 -199.84181 -300.69459 -54.62459 0.01081 0.00000 0.00000 0.00000 - C 7.64659 3.47153 -0.76368 0.02546 0.06089 0.00237 -232.12936 -816.34688 356.67026 -0.00216 0.00000 0.00000 0.00000 - C 3.01413 2.66003 10.73008 -0.03127 0.03028 -0.00543 974.11349 209.11048 420.59016 0.00157 0.00000 0.00000 0.00000 - C 5.83694 2.63856 10.47788 -0.03499 -0.02073 0.01389 -307.01460 -196.08429 -718.93960 0.00185 0.00000 0.00000 0.00000 - C 3.72868 3.90870 10.81075 -0.05223 0.00389 -0.05046 -75.17748 -39.19533 1019.17512 -0.01645 0.00000 0.00000 0.00000 - C 5.08729 3.84420 10.51468 0.04027 0.02190 0.02536 -275.02587 -320.60623 -451.93080 0.01597 0.00000 0.00000 0.00000 - C 1.28229 -0.18904 -0.56924 0.00059 0.00003 -0.00197 -513.03817 -494.75964 198.30003 0.00781 0.00000 0.00000 0.00000 - C 4.07883 -0.21158 -0.52702 0.04776 -0.00092 0.01906 -910.49483 699.51083 -376.39786 0.00477 0.00000 0.00000 0.00000 - C 1.98763 1.03281 -0.43436 -0.00633 0.01737 -0.01827 -659.45829 172.68556 277.78164 -0.01039 0.00000 0.00000 0.00000 - C 3.40358 1.01001 -0.37108 0.00255 0.01505 -0.02222 89.97478 233.80346 377.44747 -0.00211 0.00000 0.00000 0.00000 - C 7.25174 0.21301 10.57636 -0.00775 0.01112 -0.00075 320.32506 117.42397 -883.04849 -0.00343 0.00000 0.00000 0.00000 - C 1.53261 0.15812 10.63489 0.01399 0.00359 -0.00089 316.21816 681.08497 1386.65141 -0.00723 0.00000 0.00000 0.00000 - C -0.53942 1.45947 10.65981 -0.04720 -0.02163 -0.01707 -76.28207 -324.85447 -161.35204 -0.00448 0.00000 0.00000 0.00000 - C 0.84634 1.39785 10.62136 0.01498 -0.00041 0.00157 687.14772 -94.66078 -15.44741 0.02804 0.00000 0.00000 0.00000 - C 1.29106 2.29574 -0.62702 -0.02279 -0.04151 0.00558 866.82343 321.08298 176.46006 -0.00014 0.00000 0.00000 0.00000 - C 4.15330 2.23806 -0.46858 -0.03857 0.00470 0.01012 445.96862 320.42400 260.65603 0.00668 0.00000 0.00000 0.00000 - C 1.96799 3.48514 -0.57526 0.04651 0.02121 0.01794 -704.86113 234.58373 -153.46067 0.00536 0.00000 0.00000 0.00000 - C 3.43756 3.47068 -0.45365 -0.03914 -0.00493 -0.01266 837.42749 -218.22785 1087.70378 -0.00824 0.00000 0.00000 0.00000 - C 7.22308 2.66241 10.58815 0.02821 0.00969 -0.01218 543.82945 -232.45076 -473.74399 -0.00340 0.00000 0.00000 0.00000 - C 1.56142 2.60261 10.60319 0.01031 0.03447 0.01775 1089.16532 -474.95614 -178.83341 -0.01870 0.00000 0.00000 0.00000 - C -0.58485 3.91591 10.54171 -0.01099 -0.03541 0.01163 -133.67372 640.34313 705.72622 0.01631 0.00000 0.00000 0.00000 - C 0.79905 3.83474 10.60534 0.05485 0.01301 -0.00078 1.84306 8.12877 -3.79980 -0.00105 0.00000 0.00000 0.00000 -32 -time= 981.000 (fs) Energy= -186.52282 (Hartree) Temperature= 399.175 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54548 -0.19764 -0.61183 -0.03244 0.05284 -0.01143 -177.13821 139.29305 -41.16777 0.00127 0.00000 0.00000 0.00000 - C -0.11452 -0.17897 -0.70840 -0.03675 -0.01954 -0.01340 643.47069 -456.50804 -59.01580 -0.00919 0.00000 0.00000 0.00000 - C 6.23395 1.06096 -0.76489 0.01485 -0.01250 0.01829 -380.30679 -671.65732 -1039.14523 -0.01632 0.00000 0.00000 0.00000 - C 7.69052 1.05032 -0.85038 -0.02293 -0.01147 0.01875 -445.09178 112.54910 -1109.73873 -0.00316 0.00000 0.00000 0.00000 - C 2.96688 0.25022 10.63985 0.01268 -0.04438 0.02704 416.00886 -175.45427 366.70360 -0.02208 0.00000 0.00000 0.00000 - C 5.83182 0.14561 10.55913 -0.01757 0.03241 -0.01278 226.42054 -300.84833 381.09200 -0.01313 0.00000 0.00000 0.00000 - C 3.71034 1.47123 10.66040 -0.01509 -0.03967 -0.00961 -447.49694 279.46198 -79.51853 0.02859 0.00000 0.00000 0.00000 - C 5.09572 1.39922 10.52602 0.04397 -0.00128 0.01247 -153.47669 200.88265 -529.55485 -0.00533 0.00000 0.00000 0.00000 - C 5.52070 2.27908 -0.57283 0.04885 0.00585 -0.02282 -898.98810 1214.73886 626.85382 0.00322 0.00000 0.00000 0.00000 - C -0.15428 2.28312 -0.80145 0.02792 -0.01568 0.01006 -831.39441 -629.98893 -1242.32923 0.00813 0.00000 0.00000 0.00000 - C 6.24494 3.55694 -0.67770 -0.00586 -0.07163 0.00235 -213.89228 -641.21758 -51.34547 0.01111 0.00000 0.00000 0.00000 - C 7.64532 3.46588 -0.76001 0.02528 0.06261 0.00006 -126.84421 -564.61946 366.42853 -0.00176 0.00000 0.00000 0.00000 - C 3.02258 2.66337 10.73406 -0.03902 0.02802 -0.00569 844.84266 334.28622 398.08732 0.00608 0.00000 0.00000 0.00000 - C 5.83243 2.63574 10.47126 -0.02549 -0.01867 0.01404 -451.68211 -281.81919 -661.56282 0.00258 0.00000 0.00000 0.00000 - C 3.72577 3.90846 10.81886 -0.04355 0.00657 -0.05240 -291.13536 -23.12830 810.50876 -0.01675 0.00000 0.00000 0.00000 - C 5.08620 3.84190 10.51121 0.03949 0.02392 0.02755 -108.52348 -230.07711 -347.11454 0.01528 0.00000 0.00000 0.00000 - C 1.27718 -0.19399 -0.56734 0.00610 0.00769 -0.00193 -510.59863 -494.62571 190.11778 0.01093 0.00000 0.00000 0.00000 - C 4.07170 -0.20462 -0.53000 0.05458 -0.00864 0.02088 -713.04034 695.68496 -297.65906 0.00649 0.00000 0.00000 0.00000 - C 1.98077 1.03525 -0.43234 0.00248 0.01473 -0.01751 -685.62236 244.47405 202.19857 -0.01296 0.00000 0.00000 0.00000 - C 3.40459 1.01297 -0.36823 -0.00527 0.01639 -0.02257 100.53870 296.01848 285.51920 -0.00411 0.00000 0.00000 0.00000 - C 7.25462 0.21464 10.56750 -0.01314 0.01032 0.00265 288.27184 163.38566 -886.21360 0.00051 0.00000 0.00000 0.00000 - C 1.53635 0.16508 10.64872 0.01397 -0.00652 -0.00436 374.05861 695.89666 1382.90896 -0.00410 0.00000 0.00000 0.00000 - C -0.54213 1.45533 10.65749 -0.03588 -0.01625 -0.01826 -271.43743 -414.29385 -231.98169 -0.00557 0.00000 0.00000 0.00000 - C 0.85383 1.39689 10.62127 0.00742 0.00337 0.00288 749.11151 -96.37608 -8.99813 0.02799 0.00000 0.00000 0.00000 - C 1.29879 2.29723 -0.62503 -0.03765 -0.04478 0.00230 772.60761 149.44081 199.49395 0.00031 0.00000 0.00000 0.00000 - C 4.15617 2.24146 -0.46555 -0.04660 0.00353 0.01202 286.48748 339.82868 302.43431 0.01216 0.00000 0.00000 0.00000 - C 1.96286 3.48836 -0.57605 0.05672 0.01692 0.02072 -512.54132 322.27088 -79.33996 0.00510 0.00000 0.00000 0.00000 - C 3.44431 3.46829 -0.44330 -0.04946 0.00369 -0.01543 675.59468 -238.62260 1035.29519 -0.01121 0.00000 0.00000 0.00000 - C 7.22968 2.66049 10.58291 0.01731 0.01143 -0.01151 660.47467 -192.40130 -524.16263 -0.00603 0.00000 0.00000 0.00000 - C 1.57273 2.59928 10.60213 0.00239 0.04020 0.01833 1131.81588 -332.42954 -105.48665 -0.01993 0.00000 0.00000 0.00000 - C -0.58664 3.92085 10.54925 -0.00303 -0.04315 0.00816 -179.10471 493.93122 753.77044 0.01769 0.00000 0.00000 0.00000 - C 0.80133 3.83536 10.60527 0.05573 0.01371 0.00160 228.61144 61.92431 -7.07776 -0.00582 0.00000 0.00000 0.00000 -32 -time= 982.000 (fs) Energy= -186.51967 (Hartree) Temperature= 374.348 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.54237 -0.19407 -0.61271 -0.02952 0.04356 -0.01265 -311.25557 357.76013 -88.47348 0.00127 0.00000 0.00000 0.00000 - C -0.10960 -0.18434 -0.70955 -0.04828 -0.01562 -0.01446 491.51891 -537.28905 -114.49975 -0.01005 0.00000 0.00000 0.00000 - C 6.23076 1.05373 -0.77452 0.01119 0.00042 0.02120 -318.90737 -723.33045 -963.58141 -0.01894 0.00000 0.00000 0.00000 - C 7.68512 1.05098 -0.86071 -0.01988 -0.02070 0.01940 -539.88224 65.13261 -1032.27924 -0.00280 0.00000 0.00000 0.00000 - C 2.97157 0.24663 10.64464 0.00833 -0.03890 0.02768 468.43553 -358.95864 478.45338 -0.02104 0.00000 0.00000 0.00000 - C 5.83335 0.14394 10.56241 -0.01885 0.03383 -0.01557 153.76835 -166.86030 328.19801 -0.01457 0.00000 0.00000 0.00000 - C 3.70525 1.47238 10.65921 -0.00470 -0.04198 -0.00931 -509.88953 115.45591 -119.31249 0.02624 0.00000 0.00000 0.00000 - C 5.09600 1.40118 10.52124 0.03907 -0.00605 0.01369 28.32345 195.57870 -478.06417 -0.00464 0.00000 0.00000 0.00000 - C 5.51373 2.29147 -0.56751 0.06012 -0.01221 -0.02670 -697.02602 1238.91621 532.44562 0.00421 0.00000 0.00000 0.00000 - C -0.16143 2.27617 -0.81346 0.03610 -0.00899 0.01340 -715.94657 -694.84175 -1200.77733 0.00817 0.00000 0.00000 0.00000 - C 6.24256 3.54756 -0.67811 -0.00789 -0.05518 0.00365 -238.10442 -937.37982 -41.71009 0.01062 0.00000 0.00000 0.00000 - C 7.64509 3.46282 -0.75634 0.02412 0.06016 -0.00236 -22.32516 -305.76445 366.62770 -0.00154 0.00000 0.00000 0.00000 - C 3.02942 2.66787 10.73780 -0.04473 0.02276 -0.00620 683.51205 450.12022 374.48266 0.01062 0.00000 0.00000 0.00000 - C 5.82686 2.63215 10.46523 -0.01427 -0.01462 0.01419 -557.09385 -359.01986 -603.56757 0.00332 0.00000 0.00000 0.00000 - C 3.72106 3.90851 10.82479 -0.03181 0.00876 -0.05374 -471.18712 4.03598 593.81848 -0.01625 0.00000 0.00000 0.00000 - C 5.08675 3.84059 10.50888 0.03576 0.02502 0.02955 54.75778 -131.20497 -233.26770 0.01318 0.00000 0.00000 0.00000 - C 1.27233 -0.19862 -0.56551 0.01149 0.01487 -0.00192 -485.39655 -462.84789 182.07397 0.01337 0.00000 0.00000 0.00000 - C 4.06683 -0.19802 -0.53211 0.05840 -0.01512 0.02239 -487.37947 659.96928 -211.37590 0.00772 0.00000 0.00000 0.00000 - C 1.97402 1.03831 -0.43104 0.01048 0.01087 -0.01661 -675.36570 305.36745 129.74425 -0.01453 0.00000 0.00000 0.00000 - C 3.40538 1.01661 -0.36631 -0.01199 0.01669 -0.02256 78.76105 363.79050 192.14283 -0.00585 0.00000 0.00000 0.00000 - C 7.25696 0.21670 10.55875 -0.01813 0.00744 0.00577 233.95315 206.04335 -875.32766 0.00430 0.00000 0.00000 0.00000 - C 1.54066 0.17177 10.66236 0.01379 -0.01584 -0.00764 431.81042 668.92213 1364.81706 -0.00075 0.00000 0.00000 0.00000 - C -0.54633 1.45052 10.65441 -0.02245 -0.01012 -0.01916 -419.79373 -481.50125 -307.54321 -0.00630 0.00000 0.00000 0.00000 - C 0.86163 1.39606 10.62130 -0.00061 0.00746 0.00408 779.79513 -82.43266 2.86350 0.02642 0.00000 0.00000 0.00000 - C 1.30495 2.29687 -0.62294 -0.04873 -0.04425 -0.00082 616.92869 -35.69294 208.93838 0.00076 0.00000 0.00000 0.00000 - C 4.15710 2.24501 -0.46203 -0.05143 0.00236 0.01325 93.79745 354.39877 352.07308 0.01660 0.00000 0.00000 0.00000 - C 1.96008 3.49228 -0.57599 0.06256 0.01048 0.02290 -278.02775 392.21816 6.27219 0.00427 0.00000 0.00000 0.00000 - C 3.44903 3.46606 -0.43358 -0.05680 0.01277 -0.01786 471.11406 -223.35945 971.45900 -0.01327 0.00000 0.00000 0.00000 - C 7.23700 2.65904 10.57719 0.00532 0.01206 -0.01072 732.02030 -145.14124 -571.80155 -0.00798 0.00000 0.00000 0.00000 - C 1.58415 2.59762 10.60183 -0.00593 0.04393 0.01867 1141.69417 -166.21495 -29.75305 -0.02022 0.00000 0.00000 0.00000 - C -0.58856 3.92401 10.55712 0.00598 -0.04808 0.00466 -191.62185 315.52284 787.43572 0.01782 0.00000 0.00000 0.00000 - C 0.80592 3.83655 10.60526 0.05339 0.01435 0.00407 459.01241 118.60743 -0.51123 -0.01014 0.00000 0.00000 0.00000 -32 -time= 983.000 (fs) Energy= -186.51792 (Hartree) Temperature= 358.071 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.53803 -0.18869 -0.61412 -0.02494 0.03064 -0.01342 -433.32963 537.83150 -140.82461 0.00100 0.00000 0.00000 0.00000 - C -0.10668 -0.19036 -0.71129 -0.05677 -0.01101 -0.01511 291.89046 -601.87790 -174.30555 -0.01019 0.00000 0.00000 0.00000 - C 6.22803 1.04651 -0.78328 0.00805 0.01230 0.02352 -272.67154 -721.62757 -875.97972 -0.02018 0.00000 0.00000 0.00000 - C 7.67890 1.05077 -0.87023 -0.01605 -0.02838 0.01992 -622.10017 -20.48381 -952.08690 -0.00242 0.00000 0.00000 0.00000 - C 2.97659 0.24143 10.65056 0.00361 -0.03173 0.02755 502.87311 -519.81455 592.85676 -0.01865 0.00000 0.00000 0.00000 - C 5.83411 0.14367 10.56505 -0.01855 0.03386 -0.01794 75.83016 -27.01147 263.76929 -0.01503 0.00000 0.00000 0.00000 - C 3.69995 1.47180 10.65763 0.00556 -0.04160 -0.00870 -529.31699 -58.13650 -157.82616 0.02197 0.00000 0.00000 0.00000 - C 5.09790 1.40288 10.51703 0.03106 -0.01054 0.01480 189.85175 170.53863 -421.50383 -0.00328 0.00000 0.00000 0.00000 - C 5.50924 2.30335 -0.56329 0.06489 -0.02977 -0.02944 -448.45309 1188.39890 422.01743 0.00536 0.00000 0.00000 0.00000 - C -0.16710 2.26885 -0.82491 0.04140 -0.00145 0.01662 -566.70219 -732.00703 -1145.40835 0.00772 0.00000 0.00000 0.00000 - C 6.23985 3.53591 -0.67838 -0.00854 -0.03440 0.00457 -270.74824 -1165.55754 -26.64262 0.00972 0.00000 0.00000 0.00000 - C 7.64587 3.46225 -0.75278 0.02196 0.05384 -0.00484 77.39455 -57.03074 356.84345 -0.00151 0.00000 0.00000 0.00000 - C 3.03440 2.67331 10.74129 -0.04793 0.01462 -0.00696 498.57055 544.22317 348.80254 0.01482 0.00000 0.00000 0.00000 - C 5.82070 2.62795 10.45978 -0.00236 -0.00871 0.01429 -616.12634 -419.49051 -544.94493 0.00393 0.00000 0.00000 0.00000 - C 3.71503 3.90891 10.82851 -0.01786 0.01022 -0.05431 -602.72147 40.23853 371.59908 -0.01492 0.00000 0.00000 0.00000 - C 5.08878 3.84031 10.50777 0.02981 0.02509 0.03115 202.60998 -27.76380 -111.11930 0.00987 0.00000 0.00000 0.00000 - C 1.26795 -0.20263 -0.56377 0.01619 0.02093 -0.00199 -437.90296 -401.37300 174.10611 0.01490 0.00000 0.00000 0.00000 - C 4.06437 -0.19204 -0.53330 0.05898 -0.01970 0.02365 -245.92662 597.45582 -118.85852 0.00827 0.00000 0.00000 0.00000 - C 1.96770 1.04181 -0.43043 0.01720 0.00593 -0.01562 -632.05698 350.27515 61.03836 -0.01482 0.00000 0.00000 0.00000 - C 3.40567 1.02093 -0.36532 -0.01705 0.01568 -0.02228 29.17823 432.77712 98.83727 -0.00729 0.00000 0.00000 0.00000 - C 7.25855 0.21907 10.55023 -0.02215 0.00242 0.00860 158.99152 236.78247 -851.50374 0.00768 0.00000 0.00000 0.00000 - C 1.54555 0.17780 10.67570 0.01325 -0.02364 -0.01063 488.79412 603.39606 1333.20780 0.00258 0.00000 0.00000 0.00000 - C -0.55146 1.44528 10.65055 -0.00818 -0.00347 -0.01973 -512.61860 -523.34389 -386.78483 -0.00657 0.00000 0.00000 0.00000 - C 0.86940 1.39555 10.62150 -0.00826 0.01141 0.00514 777.26512 -51.60836 19.69598 0.02343 0.00000 0.00000 0.00000 - C 1.30911 2.29469 -0.62089 -0.05589 -0.03981 -0.00365 415.41897 -218.65778 205.50618 0.00108 0.00000 0.00000 0.00000 - C 4.15592 2.24865 -0.45796 -0.05219 0.00134 0.01376 -118.85638 364.13022 406.82113 0.01961 0.00000 0.00000 0.00000 - C 1.95989 3.49664 -0.57498 0.06373 0.00245 0.02441 -19.37536 435.54585 100.90134 0.00294 0.00000 0.00000 0.00000 - C 3.45139 3.46436 -0.42461 -0.06106 0.02148 -0.01980 236.24248 -170.56250 897.57942 -0.01416 0.00000 0.00000 0.00000 - C 7.24454 2.65808 10.57103 -0.00664 0.01156 -0.00975 754.00889 -95.27439 -616.14588 -0.00916 0.00000 0.00000 0.00000 - C 1.59532 2.59778 10.60231 -0.01440 0.04558 0.01875 1117.17065 15.38676 47.40457 -0.01958 0.00000 0.00000 0.00000 - C -0.59023 3.92517 10.56519 0.01499 -0.04978 0.00116 -166.92910 116.70061 806.67065 0.01667 0.00000 0.00000 0.00000 - C 0.81272 3.83833 10.60542 0.04823 0.01477 0.00650 679.74513 177.94057 16.27758 -0.01375 0.00000 0.00000 0.00000 -32 -time= 984.000 (fs) Energy= -186.51758 (Hartree) Temperature= 351.291 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.53267 -0.18204 -0.61608 -0.01950 0.01572 -0.01367 -536.47537 664.50077 -196.31936 0.00063 0.00000 0.00000 0.00000 - C -0.10611 -0.19683 -0.71366 -0.06136 -0.00583 -0.01528 57.15505 -647.39889 -236.82298 -0.00966 0.00000 0.00000 0.00000 - C 6.22564 1.03980 -0.79107 0.00557 0.02276 0.02518 -239.39905 -670.77256 -778.76739 -0.02022 0.00000 0.00000 0.00000 - C 7.67201 1.04939 -0.87892 -0.01149 -0.03374 0.02030 -688.48113 -137.85955 -869.74966 -0.00204 0.00000 0.00000 0.00000 - C 2.98177 0.23492 10.65763 -0.00125 -0.02305 0.02666 517.78340 -651.04033 706.72063 -0.01504 0.00000 0.00000 0.00000 - C 5.83410 0.14480 10.56694 -0.01687 0.03250 -0.01981 -0.86433 112.97466 189.56052 -0.01451 0.00000 0.00000 0.00000 - C 3.69489 1.46950 10.65569 0.01478 -0.03852 -0.00771 -506.36117 -230.16647 -193.82059 0.01615 0.00000 0.00000 0.00000 - C 5.10109 1.40415 10.51342 0.02090 -0.01447 0.01568 318.26232 126.95080 -360.35551 -0.00131 0.00000 0.00000 0.00000 - C 5.50744 2.31401 -0.56028 0.06251 -0.04656 -0.03088 -180.15706 1065.30449 300.27058 0.00654 0.00000 0.00000 0.00000 - C -0.17106 2.26147 -0.83568 0.04384 0.00621 0.01968 -395.54892 -738.00765 -1076.73551 0.00661 0.00000 0.00000 0.00000 - C 6.23679 3.52283 -0.67846 -0.00692 -0.01092 0.00495 -306.06730 -1307.79308 -7.79060 0.00879 0.00000 0.00000 0.00000 - C 7.64755 3.46391 -0.74941 0.01870 0.04415 -0.00740 168.16172 165.54822 336.78846 -0.00158 0.00000 0.00000 0.00000 - C 3.03741 2.67936 10.74449 -0.04836 0.00414 -0.00789 300.37223 604.65627 320.00243 0.01830 0.00000 0.00000 0.00000 - C 5.81444 2.62340 10.45492 0.00935 -0.00121 0.01434 -625.89703 -455.52258 -485.89816 0.00428 0.00000 0.00000 0.00000 - C 3.70827 3.90973 10.82998 -0.00281 0.01049 -0.05399 -676.58023 82.47487 147.00937 -0.01278 0.00000 0.00000 0.00000 - C 5.09204 3.84107 10.50794 0.02244 0.02411 0.03218 325.82972 75.94206 17.66137 0.00569 0.00000 0.00000 0.00000 - C 1.26424 -0.20578 -0.56211 0.01969 0.02538 -0.00221 -370.96808 -314.84776 165.86418 0.01527 0.00000 0.00000 0.00000 - C 4.06435 -0.18688 -0.53351 0.05637 -0.02198 0.02467 -2.08283 515.99757 -21.10402 0.00807 0.00000 0.00000 0.00000 - C 1.96209 1.04556 -0.43047 0.02242 0.00011 -0.01459 -560.94510 374.75803 -3.57812 -0.01372 0.00000 0.00000 0.00000 - C 3.40525 1.02591 -0.36525 -0.02016 0.01332 -0.02175 -41.32135 497.60245 6.71019 -0.00841 0.00000 0.00000 0.00000 - C 7.25923 0.22154 10.54207 -0.02469 -0.00449 0.01115 67.40949 246.75421 -815.98341 0.01041 0.00000 0.00000 0.00000 - C 1.55099 0.18286 10.68859 0.01215 -0.02938 -0.01322 543.56488 505.65420 1289.24975 0.00568 0.00000 0.00000 0.00000 - C -0.55692 1.43991 10.64586 0.00580 0.00337 -0.01994 -546.43946 -537.70229 -468.38140 -0.00636 0.00000 0.00000 0.00000 - C 0.87683 1.39550 10.62191 -0.01485 0.01471 0.00602 743.11478 -4.44379 40.90309 0.01921 0.00000 0.00000 0.00000 - C 1.31095 2.29085 -0.61898 -0.05929 -0.03196 -0.00608 184.32025 -383.28305 190.40392 0.00122 0.00000 0.00000 0.00000 - C 4.15257 2.25234 -0.45333 -0.04860 0.00062 0.01347 -334.63299 369.64813 463.69147 0.02098 0.00000 0.00000 0.00000 - C 1.96233 3.50109 -0.57296 0.06032 -0.00624 0.02517 244.11707 445.67143 201.78641 0.00131 0.00000 0.00000 0.00000 - C 3.45123 3.46354 -0.41645 -0.06212 0.02901 -0.02127 -16.24356 -81.76242 815.68450 -0.01380 0.00000 0.00000 0.00000 - C 7.25181 2.65761 10.56446 -0.01760 0.00995 -0.00859 726.53575 -47.50375 -656.49098 -0.00952 0.00000 0.00000 0.00000 - C 1.60590 2.59981 10.60356 -0.02280 0.04516 0.01857 1057.63699 203.80598 124.90363 -0.01801 0.00000 0.00000 0.00000 - C -0.59128 3.92428 10.57330 0.02312 -0.04806 -0.00233 -104.94723 -89.12624 811.45903 0.01430 0.00000 0.00000 0.00000 - C 0.82151 3.84072 10.60586 0.04090 0.01480 0.00890 879.14854 238.98628 43.12815 -0.01648 0.00000 0.00000 0.00000 -32 -time= 985.000 (fs) Energy= -186.51840 (Hartree) Temperature= 353.130 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.52650 -0.17475 -0.61861 -0.01363 0.00037 -0.01339 -617.13783 729.48467 -252.87852 0.00031 0.00000 0.00000 0.00000 - C -0.10808 -0.20355 -0.71666 -0.06139 -0.00011 -0.01489 -196.55289 -671.51438 -300.04511 -0.00846 0.00000 0.00000 0.00000 - C 6.22347 1.03404 -0.79782 0.00364 0.03144 0.02617 -216.41059 -576.66791 -674.71037 -0.01926 0.00000 0.00000 0.00000 - C 7.66465 1.04662 -0.88678 -0.00632 -0.03628 0.02050 -736.00063 -277.35608 -785.86244 -0.00171 0.00000 0.00000 0.00000 - C 2.98690 0.22745 10.66580 -0.00603 -0.01309 0.02507 512.58614 -746.37173 816.91223 -0.01039 0.00000 0.00000 0.00000 - C 5.83340 0.14727 10.56802 -0.01407 0.02978 -0.02116 -70.61712 247.32993 107.62637 -0.01305 0.00000 0.00000 0.00000 - C 3.69044 1.46560 10.65343 0.02242 -0.03311 -0.00636 -445.28970 -389.42789 -225.74868 0.00925 0.00000 0.00000 0.00000 - C 5.10513 1.40482 10.51047 0.00961 -0.01756 0.01624 404.65631 67.10883 -295.57956 0.00117 0.00000 0.00000 0.00000 - C 5.50822 2.32273 -0.55856 0.05354 -0.06218 -0.03099 78.26818 872.79888 172.56911 0.00763 0.00000 0.00000 0.00000 - C -0.17320 2.25435 -0.84563 0.04358 0.01311 0.02259 -214.31181 -712.32874 -995.38748 0.00475 0.00000 0.00000 0.00000 - C 6.23344 3.50930 -0.67833 -0.00279 0.01346 0.00473 -334.71290 -1352.95323 12.64984 0.00804 0.00000 0.00000 0.00000 - C 7.65000 3.46739 -0.74635 0.01432 0.03174 -0.00998 245.47530 348.09206 306.14697 -0.00157 0.00000 0.00000 0.00000 - C 3.03841 2.68558 10.74737 -0.04593 -0.00771 -0.00900 100.40883 621.75845 287.32556 0.02076 0.00000 0.00000 0.00000 - C 5.80856 2.61879 10.45065 0.02008 0.00732 0.01438 -587.25157 -460.56014 -426.65144 0.00421 0.00000 0.00000 0.00000 - C 3.70138 3.91099 10.82922 0.01231 0.00917 -0.05267 -688.20910 125.81287 -76.23863 -0.00997 0.00000 0.00000 0.00000 - C 5.09622 3.84283 10.50945 0.01449 0.02203 0.03243 418.60569 175.59311 150.66026 0.00103 0.00000 0.00000 0.00000 - C 1.26134 -0.20788 -0.56055 0.02161 0.02787 -0.00268 -289.56968 -209.91469 156.67596 0.01431 0.00000 0.00000 0.00000 - C 4.06666 -0.18263 -0.53270 0.05052 -0.02190 0.02539 230.95156 425.11110 80.83847 0.00717 0.00000 0.00000 0.00000 - C 1.95740 1.04931 -0.43111 0.02587 -0.00615 -0.01364 -468.28596 375.20633 -63.94638 -0.01127 0.00000 0.00000 0.00000 - C 3.40401 1.03144 -0.36608 -0.02119 0.00970 -0.02101 -124.69564 552.64141 -83.23621 -0.00922 0.00000 0.00000 0.00000 - C 7.25888 0.22382 10.53437 -0.02541 -0.01257 0.01347 -34.70657 228.17680 -769.90711 0.01229 0.00000 0.00000 0.00000 - C 1.55693 0.18670 10.70093 0.01030 -0.03254 -0.01544 593.76402 384.16612 1234.56046 0.00835 0.00000 0.00000 0.00000 - C -0.56215 1.43467 10.64035 0.01846 0.00993 -0.01980 -522.49680 -523.77597 -550.87296 -0.00573 0.00000 0.00000 0.00000 - C 0.88365 1.39607 10.62256 -0.01996 0.01699 0.00671 681.68623 56.34378 65.73737 0.01398 0.00000 0.00000 0.00000 - C 1.31034 2.28570 -0.61733 -0.05928 -0.02165 -0.00805 -60.85783 -515.42992 165.24362 0.00117 0.00000 0.00000 0.00000 - C 4.14721 2.25607 -0.44813 -0.04121 0.00036 0.01248 -535.59750 372.20241 519.36527 0.02073 0.00000 0.00000 0.00000 - C 1.96726 3.50529 -0.56990 0.05245 -0.01443 0.02519 493.49841 419.84886 305.80636 -0.00035 0.00000 0.00000 0.00000 - C 3.44849 3.46392 -0.40917 -0.05972 0.03470 -0.02219 -273.12292 38.17135 727.71397 -0.01225 0.00000 0.00000 0.00000 - C 7.25835 2.65754 10.55754 -0.02679 0.00731 -0.00727 653.74647 -6.37491 -692.05631 -0.00908 0.00000 0.00000 0.00000 - C 1.61553 2.60372 10.60557 -0.03078 0.04274 0.01815 963.36547 390.49344 201.62571 -0.01552 0.00000 0.00000 0.00000 - C -0.59137 3.92140 10.58132 0.02965 -0.04311 -0.00581 -9.39839 -287.84665 801.78447 0.01091 0.00000 0.00000 0.00000 - C 0.83199 3.84372 10.60665 0.03190 0.01437 0.01114 1048.21282 300.18185 79.87919 -0.01822 0.00000 0.00000 0.00000 -32 -time= 986.000 (fs) Energy= -186.52001 (Hartree) Temperature= 361.475 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.51976 -0.16744 -0.62170 -0.00737 -0.01410 -0.01258 -673.51275 731.02489 -308.29673 0.00015 0.00000 0.00000 0.00000 - C -0.11258 -0.21027 -0.72027 -0.05669 0.00618 -0.01393 -450.39643 -671.98222 -361.63689 -0.00667 0.00000 0.00000 0.00000 - C 6.22146 1.02957 -0.80348 0.00211 0.03798 0.02657 -201.38612 -446.66238 -566.56383 -0.01755 0.00000 0.00000 0.00000 - C 7.65703 1.04234 -0.89379 -0.00068 -0.03576 0.02054 -762.16728 -427.35399 -701.15643 -0.00155 0.00000 0.00000 0.00000 - C 2.99177 0.21945 10.67501 -0.01044 -0.00227 0.02282 487.63077 -800.49693 920.51891 -0.00499 0.00000 0.00000 0.00000 - C 5.83211 0.15098 10.56822 -0.01045 0.02571 -0.02195 -128.83129 370.47702 20.10766 -0.01067 0.00000 0.00000 0.00000 - C 3.68691 1.46034 10.65091 0.02804 -0.02595 -0.00462 -352.61766 -526.31051 -252.10025 0.00184 0.00000 0.00000 0.00000 - C 5.10958 1.40477 10.50818 -0.00176 -0.01924 0.01643 444.33807 -5.50712 -228.47790 0.00394 0.00000 0.00000 0.00000 - C 5.51122 2.32889 -0.55811 0.03955 -0.07585 -0.02993 299.60734 615.71743 44.40714 0.00852 0.00000 0.00000 0.00000 - C -0.17354 2.24777 -0.85465 0.04085 0.01857 0.02524 -34.14905 -658.13894 -902.01439 0.00209 0.00000 0.00000 0.00000 - C 6.22998 3.49633 -0.67801 0.00340 0.03694 0.00391 -346.29127 -1297.29217 32.18047 0.00746 0.00000 0.00000 0.00000 - C 7.65305 3.47218 -0.74370 0.00873 0.01747 -0.01248 304.63153 479.32634 264.83853 -0.00129 0.00000 0.00000 0.00000 - C 3.03752 2.69148 10.74987 -0.04071 -0.01965 -0.01010 -89.50873 589.88141 250.07893 0.02197 0.00000 0.00000 0.00000 - C 5.80352 2.61449 10.44698 0.02911 0.01620 0.01440 -504.24671 -430.28205 -367.24113 0.00359 0.00000 0.00000 0.00000 - C 3.69501 3.91263 10.82628 0.02648 0.00593 -0.05039 -637.35050 163.71877 -294.06106 -0.00669 0.00000 0.00000 0.00000 - C 5.10101 3.84549 10.51230 0.00660 0.01898 0.03181 478.49765 266.68548 284.71039 -0.00367 0.00000 0.00000 0.00000 - C 1.25934 -0.20882 -0.55909 0.02185 0.02821 -0.00339 -200.26245 -94.67770 145.56259 0.01193 0.00000 0.00000 0.00000 - C 4.07106 -0.17929 -0.53084 0.04164 -0.01974 0.02579 439.77714 334.57418 185.78621 0.00577 0.00000 0.00000 0.00000 - C 1.95379 1.05281 -0.43231 0.02747 -0.01242 -0.01278 -361.37139 349.76960 -120.36800 -0.00770 0.00000 0.00000 0.00000 - C 3.40188 1.03736 -0.36779 -0.02021 0.00511 -0.02007 -212.34497 592.73518 -170.13842 -0.00972 0.00000 0.00000 0.00000 - C 7.25748 0.22558 10.52723 -0.02400 -0.02083 0.01559 -139.77756 176.21676 -714.24223 0.01320 0.00000 0.00000 0.00000 - C 1.56329 0.18920 10.71264 0.00759 -0.03285 -0.01723 636.29871 249.63857 1170.68247 0.01045 0.00000 0.00000 0.00000 - C -0.56661 1.42984 10.63403 0.02901 0.01561 -0.01938 -446.18679 -482.73752 -632.78122 -0.00479 0.00000 0.00000 0.00000 - C 0.88964 1.39733 10.62350 -0.02339 0.01797 0.00726 599.14972 126.58799 93.43359 0.00803 0.00000 0.00000 0.00000 - C 1.30728 2.27965 -0.61601 -0.05618 -0.01017 -0.00948 -305.99728 -604.95055 131.90336 0.00097 0.00000 0.00000 0.00000 - C 4.14015 2.25980 -0.44242 -0.03120 0.00054 0.01080 -706.01627 373.67808 570.92465 0.01902 0.00000 0.00000 0.00000 - C 1.97437 3.50889 -0.56580 0.04037 -0.02101 0.02445 710.32646 360.18857 409.90211 -0.00174 0.00000 0.00000 0.00000 - C 3.44329 3.46574 -0.40281 -0.05368 0.03809 -0.02253 -520.05748 181.62579 635.92026 -0.00968 0.00000 0.00000 0.00000 - C 7.26378 2.65778 10.55032 -0.03372 0.00390 -0.00576 542.93644 23.83822 -722.16177 -0.00789 0.00000 0.00000 0.00000 - C 1.62389 2.60939 10.60834 -0.03805 0.03840 0.01751 836.08067 567.19133 276.62760 -0.01216 0.00000 0.00000 0.00000 - C -0.59024 3.91674 10.58910 0.03416 -0.03550 -0.00923 113.14296 -466.06456 777.73807 0.00675 0.00000 0.00000 0.00000 - C 0.84379 3.84732 10.60791 0.02176 0.01347 0.01320 1180.05451 359.58100 125.91729 -0.01891 0.00000 0.00000 0.00000 -32 -time= 987.000 (fs) Energy= -186.52208 (Hartree) Temperature= 373.865 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.51272 -0.16071 -0.62530 -0.00069 -0.02661 -0.01141 -704.02607 672.75506 -360.37533 0.00023 0.00000 0.00000 0.00000 - C -0.11943 -0.21673 -0.72447 -0.04762 0.01301 -0.01249 -684.82283 -646.42948 -419.27866 -0.00437 0.00000 0.00000 0.00000 - C 6.21953 1.02667 -0.80805 0.00079 0.04201 0.02647 -192.67383 -289.62867 -456.77986 -0.01527 0.00000 0.00000 0.00000 - C 7.64938 1.03659 -0.89996 0.00527 -0.03227 0.02041 -764.98643 -575.19346 -616.30249 -0.00170 0.00000 0.00000 0.00000 - C 2.99622 0.21135 10.68515 -0.01414 0.00885 0.01999 444.43427 -809.87385 1014.80189 0.00082 0.00000 0.00000 0.00000 - C 5.83039 0.15575 10.56751 -0.00630 0.02039 -0.02215 -172.03988 476.80528 -70.71794 -0.00746 0.00000 0.00000 0.00000 - C 3.68454 1.45400 10.64820 0.03149 -0.01782 -0.00255 -236.72435 -633.58958 -271.24849 -0.00555 0.00000 0.00000 0.00000 - C 5.11395 1.40392 10.50658 -0.01223 -0.01900 0.01616 437.02637 -85.06083 -160.61919 0.00678 0.00000 0.00000 0.00000 - C 5.51585 2.33191 -0.55891 0.02289 -0.08617 -0.02791 463.11670 302.11803 -79.39207 0.00911 0.00000 0.00000 0.00000 - C -0.17219 2.24195 -0.86263 0.03588 0.02219 0.02754 134.71112 -581.34018 -797.70653 -0.00123 0.00000 0.00000 0.00000 - C 6.22666 3.48488 -0.67753 0.01054 0.05745 0.00270 -332.24004 -1144.54675 48.26772 0.00681 0.00000 0.00000 0.00000 - C 7.65646 3.47770 -0.74157 0.00212 0.00216 -0.01479 340.68437 551.57210 213.19121 -0.00053 0.00000 0.00000 0.00000 - C 3.03494 2.69656 10.75195 -0.03298 -0.03041 -0.01119 -257.85831 508.66380 208.26792 0.02185 0.00000 0.00000 0.00000 - C 5.79968 2.61086 10.44390 0.03596 0.02456 0.01448 -383.91834 -363.27605 -307.77067 0.00235 0.00000 0.00000 0.00000 - C 3.68973 3.91451 10.82125 0.03876 0.00068 -0.04722 -527.90283 188.23881 -502.46897 -0.00322 0.00000 0.00000 0.00000 - C 5.10606 3.84894 10.51646 -0.00064 0.01517 0.03031 505.74825 345.18212 416.15942 -0.00801 0.00000 0.00000 0.00000 - C 1.25824 -0.20860 -0.55778 0.02054 0.02643 -0.00432 -109.92689 21.95507 131.50084 0.00825 0.00000 0.00000 0.00000 - C 4.07718 -0.17676 -0.52792 0.03003 -0.01601 0.02579 611.90225 252.97892 292.33381 0.00409 0.00000 0.00000 0.00000 - C 1.95131 1.05579 -0.43404 0.02718 -0.01817 -0.01210 -247.80726 298.42803 -173.29267 -0.00334 0.00000 0.00000 0.00000 - C 3.39892 1.04350 -0.37032 -0.01746 -0.00000 -0.01884 -295.92820 613.86532 -253.17383 -0.00987 0.00000 0.00000 0.00000 - C 7.25509 0.22648 10.52073 -0.02040 -0.02818 0.01748 -239.02210 90.08769 -649.85958 0.01308 0.00000 0.00000 0.00000 - C 1.56997 0.19033 10.72363 0.00412 -0.03025 -0.01867 667.67215 113.84391 1099.39181 0.01189 0.00000 0.00000 0.00000 - C -0.56987 1.42566 10.62690 0.03685 0.01982 -0.01872 -326.25805 -418.20090 -712.98281 -0.00367 0.00000 0.00000 0.00000 - C 0.89467 1.39934 10.62473 -0.02519 0.01761 0.00766 502.40827 200.88209 123.39977 0.00162 0.00000 0.00000 0.00000 - C 1.30190 2.27318 -0.61508 -0.05031 0.00123 -0.01028 -538.30489 -646.97237 92.62273 0.00064 0.00000 0.00000 0.00000 - C 4.13180 2.26356 -0.43627 -0.01989 0.00107 0.00858 -835.04905 375.91472 615.52537 0.01616 0.00000 0.00000 0.00000 - C 1.98314 3.51163 -0.56069 0.02449 -0.02524 0.02291 877.23049 273.31484 510.94314 -0.00264 0.00000 0.00000 0.00000 - C 3.43587 3.46913 -0.39739 -0.04385 0.03890 -0.02222 -742.01319 339.13142 542.71740 -0.00634 0.00000 0.00000 0.00000 - C 7.26781 2.65818 10.54286 -0.03809 0.00004 -0.00416 403.50803 39.97911 -746.06190 -0.00602 0.00000 0.00000 0.00000 - C 1.63068 2.61665 10.61183 -0.04426 0.03231 0.01670 678.72733 725.95922 348.97523 -0.00801 0.00000 0.00000 0.00000 - C -0.58770 3.91062 10.59649 0.03639 -0.02602 -0.01254 254.34992 -612.83957 739.51614 0.00213 0.00000 0.00000 0.00000 - C 0.85649 3.85147 10.60972 0.01086 0.01213 0.01490 1269.98303 415.27616 180.41660 -0.01857 0.00000 0.00000 0.00000 -32 -time= 988.000 (fs) Energy= -186.52435 (Hartree) Temperature= 388.329 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.50565 -0.15508 -0.62938 0.00668 -0.03656 -0.00995 -706.87491 562.75707 -407.59929 0.00060 0.00000 0.00000 0.00000 - C -0.12825 -0.22266 -0.72918 -0.03496 0.02023 -0.01059 -881.72653 -592.60187 -470.96886 -0.00166 0.00000 0.00000 0.00000 - C 6.21764 1.02551 -0.81153 -0.00044 0.04324 0.02595 -189.43331 -115.90407 -347.40865 -0.01252 0.00000 0.00000 0.00000 - C 7.64195 1.02951 -0.90528 0.01119 -0.02610 0.02014 -743.20379 -708.61679 -531.99549 -0.00222 0.00000 0.00000 0.00000 - C 3.00008 0.20362 10.69613 -0.01670 0.01945 0.01680 385.97303 -773.26241 1097.38720 0.00665 0.00000 0.00000 0.00000 - C 5.82841 0.16136 10.56589 -0.00187 0.01394 -0.02175 -198.10183 561.13189 -162.37985 -0.00353 0.00000 0.00000 0.00000 - C 3.68348 1.44693 10.64538 0.03271 -0.00938 -0.00020 -106.54595 -707.25991 -281.85504 -0.01237 0.00000 0.00000 0.00000 - C 5.11781 1.40228 10.50564 -0.02097 -0.01644 0.01545 386.45256 -163.59981 -93.86745 0.00945 0.00000 0.00000 0.00000 - C 5.52143 2.33137 -0.56086 0.00599 -0.09146 -0.02528 557.72054 -54.13909 -194.86989 0.00923 0.00000 0.00000 0.00000 - C -0.16936 2.23706 -0.86947 0.02895 0.02383 0.02937 283.04929 -489.58535 -683.92567 -0.00499 0.00000 0.00000 0.00000 - C 6.22377 3.47581 -0.67693 0.01709 0.07292 0.00134 -288.68467 -906.99224 59.34543 0.00570 0.00000 0.00000 0.00000 - C 7.65995 3.48330 -0.74005 -0.00520 -0.01316 -0.01677 349.41950 560.53210 151.97133 0.00085 0.00000 0.00000 0.00000 - C 3.03100 2.70039 10.75357 -0.02323 -0.03892 -0.01224 -394.21403 382.95928 161.95342 0.02043 0.00000 0.00000 0.00000 - C 5.79733 2.60824 10.44142 0.04018 0.03151 0.01459 -235.25322 -261.70454 -247.96150 0.00049 0.00000 0.00000 0.00000 - C 3.68605 3.91642 10.81427 0.04834 -0.00624 -0.04332 -367.67894 191.08342 -697.75609 0.00016 0.00000 0.00000 0.00000 - C 5.11110 3.85302 10.52187 -0.00684 0.01078 0.02790 503.10378 407.91063 541.42079 -0.01166 0.00000 0.00000 0.00000 - C 1.25799 -0.20729 -0.55664 0.01796 0.02279 -0.00542 -25.00432 131.22924 113.59066 0.00354 0.00000 0.00000 0.00000 - C 4.08454 -0.17489 -0.52393 0.01629 -0.01130 0.02535 736.06506 186.80779 398.91277 0.00237 0.00000 0.00000 0.00000 - C 1.94996 1.05802 -0.43628 0.02498 -0.02277 -0.01164 -135.46023 223.31709 -223.37610 0.00139 0.00000 0.00000 0.00000 - C 3.39524 1.04964 -0.37363 -0.01324 -0.00515 -0.01732 -368.15134 613.87474 -331.13390 -0.00964 0.00000 0.00000 0.00000 - C 7.25186 0.22622 10.51496 -0.01462 -0.03363 0.01919 -323.37670 -26.42267 -577.65055 0.01196 0.00000 0.00000 0.00000 - C 1.57681 0.19022 10.73386 0.00003 -0.02498 -0.01975 684.69992 -11.21785 1022.12019 0.01263 0.00000 0.00000 0.00000 - C -0.57161 1.42230 10.61899 0.04158 0.02213 -0.01787 -173.91536 -336.23156 -790.44583 -0.00252 0.00000 0.00000 0.00000 - C 0.89865 1.40208 10.62628 -0.02560 0.01598 0.00792 398.23220 273.70558 154.99627 -0.00495 0.00000 0.00000 0.00000 - C 1.29444 2.26676 -0.61458 -0.04190 0.01135 -0.01040 -746.33135 -641.88795 50.05141 0.00025 0.00000 0.00000 0.00000 - C 4.12263 2.26737 -0.42976 -0.00851 0.00173 0.00592 -917.28331 380.36796 650.91014 0.01248 0.00000 0.00000 0.00000 - C 1.99292 3.51332 -0.55464 0.00532 -0.02678 0.02058 978.47301 168.97780 605.60901 -0.00292 0.00000 0.00000 0.00000 - C 3.42664 3.47413 -0.39288 -0.03032 0.03716 -0.02125 -923.33546 499.98628 450.78396 -0.00246 0.00000 0.00000 0.00000 - C 7.27027 2.65858 10.53523 -0.03972 -0.00389 -0.00248 246.02301 40.17406 -763.34942 -0.00361 0.00000 0.00000 0.00000 - C 1.63564 2.62525 10.61601 -0.04896 0.02466 0.01577 495.70868 859.54883 417.94314 -0.00322 0.00000 0.00000 0.00000 - C -0.58365 3.90341 10.60337 0.03634 -0.01549 -0.01566 404.78417 -720.40275 687.58192 -0.00267 0.00000 0.00000 0.00000 - C 0.86964 3.85612 10.61214 -0.00042 0.01047 0.01625 1314.87051 465.46510 241.96594 -0.01723 0.00000 0.00000 0.00000 -32 -time= 989.000 (fs) Energy= -186.52668 (Hartree) Temperature= 403.596 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.49886 -0.15097 -0.63386 0.01477 -0.04349 -0.00839 -679.25809 411.62498 -448.82894 0.00125 0.00000 0.00000 0.00000 - C -0.13851 -0.22775 -0.73433 -0.01993 0.02729 -0.00845 -1026.28445 -508.95703 -514.84356 0.00126 0.00000 0.00000 0.00000 - C 6.21573 1.02614 -0.81393 -0.00157 0.04131 0.02503 -191.26389 62.87595 -240.18951 -0.00930 0.00000 0.00000 0.00000 - C 7.63498 1.02134 -0.90976 0.01671 -0.01780 0.01971 -696.96765 -816.51680 -448.79535 -0.00313 0.00000 0.00000 0.00000 - C 3.00325 0.19669 10.70780 -0.01781 0.02854 0.01335 316.91272 -692.83849 1166.74847 0.01209 0.00000 0.00000 0.00000 - C 5.82635 0.16755 10.56336 0.00250 0.00660 -0.02077 -205.85611 618.76523 -252.40866 0.00089 0.00000 0.00000 0.00000 - C 3.68376 1.43947 10.64255 0.03173 -0.00120 0.00233 28.67224 -746.04995 -282.78347 -0.01814 0.00000 0.00000 0.00000 - C 5.12081 1.39996 10.50534 -0.02735 -0.01136 0.01429 299.72590 -231.56361 -30.05638 0.01172 0.00000 0.00000 0.00000 - C 5.52725 2.32705 -0.56385 -0.00898 -0.09000 -0.02227 582.46807 -432.28821 -299.48205 0.00873 0.00000 0.00000 0.00000 - C -0.16534 2.23315 -0.87509 0.02033 0.02357 0.03061 402.71998 -391.06271 -562.59603 -0.00884 0.00000 0.00000 0.00000 - C 6.22159 3.46976 -0.67629 0.02155 0.08161 0.00005 -218.03951 -605.48071 64.79642 0.00381 0.00000 0.00000 0.00000 - C 7.66323 3.48836 -0.73922 -0.01278 -0.02744 -0.01832 327.89661 506.13024 82.56145 0.00285 0.00000 0.00000 0.00000 - C 3.02609 2.70261 10.75468 -0.01214 -0.04452 -0.01315 -490.27425 222.06399 111.28150 0.01786 0.00000 0.00000 0.00000 - C 5.79664 2.60692 10.43955 0.04163 0.03634 0.01482 -69.12820 -131.40956 -187.71072 -0.00191 0.00000 0.00000 0.00000 - C 3.68438 3.91807 10.80551 0.05447 -0.01417 -0.03879 -167.81981 165.30273 -876.92900 0.00317 0.00000 0.00000 0.00000 - C 5.11584 3.85755 10.52844 -0.01164 0.00613 0.02471 474.78752 452.50668 656.69794 -0.01434 0.00000 0.00000 0.00000 - C 1.25849 -0.20504 -0.55573 0.01446 0.01772 -0.00661 49.24537 225.48172 91.10720 -0.00177 0.00000 0.00000 0.00000 - C 4.09257 -0.17349 -0.51890 0.00119 -0.00620 0.02438 803.41678 140.11359 503.63204 0.00080 0.00000 0.00000 0.00000 - C 1.94963 1.05932 -0.43899 0.02097 -0.02572 -0.01140 -32.21680 129.18255 -271.57385 0.00606 0.00000 0.00000 0.00000 - C 3.39101 1.05557 -0.37766 -0.00795 -0.00989 -0.01550 -422.89841 592.58037 -402.82687 -0.00897 0.00000 0.00000 0.00000 - C 7.24802 0.22456 10.50997 -0.00692 -0.03652 0.02060 -383.85975 -165.43928 -498.39421 0.00996 0.00000 0.00000 0.00000 - C 1.58366 0.18908 10.74326 -0.00434 -0.01746 -0.02044 684.81586 -114.49931 940.38814 0.01272 0.00000 0.00000 0.00000 - C -0.57163 1.41985 10.61035 0.04307 0.02224 -0.01687 -1.99980 -244.73584 -864.41588 -0.00144 0.00000 0.00000 0.00000 - C 0.90157 1.40548 10.62816 -0.02488 0.01346 0.00807 292.35616 339.79758 187.67155 -0.01135 0.00000 0.00000 0.00000 - C 1.28524 2.26081 -0.61451 -0.03110 0.01942 -0.00978 -919.59244 -594.94594 6.94985 -0.00017 0.00000 0.00000 0.00000 - C 4.11311 2.27124 -0.42301 0.00201 0.00227 0.00292 -952.47393 387.52737 675.31153 0.00831 0.00000 0.00000 0.00000 - C 2.00293 3.51390 -0.54773 -0.01628 -0.02573 0.01751 1000.45558 58.26863 690.61686 -0.00261 0.00000 0.00000 0.00000 - C 3.41615 3.48066 -0.38925 -0.01358 0.03304 -0.01956 -1048.70253 653.63542 362.83144 0.00171 0.00000 0.00000 0.00000 - C 7.27109 2.65882 10.52749 -0.03857 -0.00752 -0.00075 81.76993 24.10210 -773.66464 -0.00082 0.00000 0.00000 0.00000 - C 1.63857 2.63486 10.62084 -0.05172 0.01568 0.01480 293.26242 961.51021 483.08238 0.00198 0.00000 0.00000 0.00000 - C -0.57810 3.89557 10.60960 0.03396 -0.00489 -0.01851 554.99518 -784.42547 622.77114 -0.00736 0.00000 0.00000 0.00000 - C 0.88277 3.86121 10.61523 -0.01179 0.00854 0.01714 1313.13532 508.74358 309.05122 -0.01502 0.00000 0.00000 0.00000 -32 -time= 990.000 (fs) Energy= -186.52889 (Hartree) Temperature= 418.699 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.49268 -0.14865 -0.63870 0.02326 -0.04735 -0.00675 -618.19704 231.81825 -483.59430 0.00207 0.00000 0.00000 0.00000 - C -0.14960 -0.23171 -0.73982 -0.00392 0.03346 -0.00615 -1108.69527 -396.08468 -549.89512 0.00418 0.00000 0.00000 0.00000 - C 6.21375 1.02848 -0.81530 -0.00245 0.03606 0.02369 -197.76125 233.68573 -136.80005 -0.00561 0.00000 0.00000 0.00000 - C 7.62870 1.01244 -0.91344 0.02144 -0.00792 0.01908 -627.86906 -890.10234 -367.41336 -0.00437 0.00000 0.00000 0.00000 - C 3.00568 0.19094 10.72001 -0.01711 0.03518 0.00979 243.27552 -574.81226 1221.83264 0.01672 0.00000 0.00000 0.00000 - C 5.82439 0.17401 10.55998 0.00657 -0.00126 -0.01927 -195.51148 646.09207 -338.39156 0.00553 0.00000 0.00000 0.00000 - C 3.68536 1.43196 10.63982 0.02873 0.00634 0.00500 159.85257 -751.00717 -273.24144 -0.02248 0.00000 0.00000 0.00000 - C 5.12267 1.39718 10.50563 -0.03091 -0.00400 0.01267 186.62929 -278.52196 28.92987 0.01341 0.00000 0.00000 0.00000 - C 5.53271 2.31901 -0.56777 -0.02081 -0.08071 -0.01907 545.32696 -804.38183 -391.63755 0.00756 0.00000 0.00000 0.00000 - C -0.16047 2.23021 -0.87946 0.01039 0.02176 0.03117 486.77386 -293.60459 -436.13505 -0.01240 0.00000 0.00000 0.00000 - C 6.22030 3.46708 -0.67564 0.02300 0.08242 -0.00104 -128.94222 -268.01846 64.90387 0.00097 0.00000 0.00000 0.00000 - C 7.66598 3.49229 -0.73915 -0.01991 -0.03951 -0.01935 275.06952 392.71360 6.70394 0.00529 0.00000 0.00000 0.00000 - C 3.02069 2.70299 10.75525 -0.00056 -0.04697 -0.01403 -540.47950 38.02805 56.81945 0.01436 0.00000 0.00000 0.00000 - C 5.79767 2.60711 10.43828 0.04022 0.03857 0.01510 102.99711 18.85778 -126.54979 -0.00471 0.00000 0.00000 0.00000 - C 3.68495 3.91914 10.79513 0.05664 -0.02200 -0.03374 57.37166 106.74126 -1037.40050 0.00560 0.00000 0.00000 0.00000 - C 5.12011 3.86233 10.53603 -0.01481 0.00149 0.02078 426.66762 477.89454 758.75440 -0.01590 0.00000 0.00000 0.00000 - C 1.25958 -0.20205 -0.55509 0.01036 0.01174 -0.00776 109.03624 298.76848 63.69949 -0.00713 0.00000 0.00000 0.00000 - C 4.10065 -0.17234 -0.51285 -0.01428 -0.00125 0.02284 808.31129 114.50108 604.33213 -0.00047 0.00000 0.00000 0.00000 - C 1.95018 1.05954 -0.44218 0.01542 -0.02670 -0.01142 54.46275 22.86106 -318.81481 0.01030 0.00000 0.00000 0.00000 - C 3.38646 1.06108 -0.38233 -0.00198 -0.01383 -0.01333 -455.76318 551.70657 -466.99339 -0.00781 0.00000 0.00000 0.00000 - C 7.24389 0.22140 10.50584 0.00229 -0.03658 0.02167 -412.47462 -316.42805 -413.32117 0.00725 0.00000 0.00000 0.00000 - C 1.59033 0.18721 10.75182 -0.00868 -0.00827 -0.02071 666.87720 -186.68257 855.78959 0.01230 0.00000 0.00000 0.00000 - C -0.56987 1.41832 10.60100 0.04134 0.02020 -0.01574 176.05794 -152.77978 -934.26253 -0.00052 0.00000 0.00000 0.00000 - C 0.90347 1.40943 10.63037 -0.02334 0.01035 0.00805 189.49974 395.46032 220.93817 -0.01725 0.00000 0.00000 0.00000 - C 1.27476 2.25567 -0.61485 -0.01824 0.02496 -0.00838 -1048.16758 -514.63942 -33.57350 -0.00054 0.00000 0.00000 0.00000 - C 4.10366 2.27521 -0.41613 0.01122 0.00239 -0.00037 -944.16170 396.93865 687.27913 0.00395 0.00000 0.00000 0.00000 - C 2.01226 3.51342 -0.54010 -0.03902 -0.02263 0.01387 933.14818 -48.08933 762.90093 -0.00188 0.00000 0.00000 0.00000 - C 3.40510 3.48857 -0.38643 0.00527 0.02701 -0.01724 -1104.86247 790.25570 281.84363 0.00591 0.00000 0.00000 0.00000 - C 7.27031 2.65875 10.51972 -0.03467 -0.01037 0.00100 -77.69437 -6.98489 -776.86160 0.00216 0.00000 0.00000 0.00000 - C 1.63936 2.64512 10.62628 -0.05204 0.00573 0.01380 79.43494 1026.36304 544.19194 0.00727 0.00000 0.00000 0.00000 - C -0.57114 3.88752 10.61506 0.02942 0.00510 -0.02106 695.40028 -804.60663 546.13739 -0.01172 0.00000 0.00000 0.00000 - C 0.89542 3.86665 10.61903 -0.02287 0.00644 0.01756 1264.38708 544.05777 379.82917 -0.01202 0.00000 0.00000 0.00000 -32 -time= 991.000 (fs) Energy= -186.53076 (Hartree) Temperature= 432.353 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.48746 -0.14829 -0.64382 0.03148 -0.04813 -0.00505 -522.03675 36.08276 -511.59904 0.00290 0.00000 0.00000 0.00000 - C -0.16085 -0.23428 -0.74558 0.01165 0.03769 -0.00378 -1124.90274 -257.73704 -575.41431 0.00680 0.00000 0.00000 0.00000 - C 6.21167 1.03231 -0.81569 -0.00277 0.02744 0.02191 -207.88042 382.80817 -38.92768 -0.00147 0.00000 0.00000 0.00000 - C 7.62331 1.00321 -0.91633 0.02507 0.00288 0.01832 -539.21696 -922.82973 -288.60329 -0.00577 0.00000 0.00000 0.00000 - C 3.00741 0.18665 10.73264 -0.01442 0.03855 0.00605 172.52144 -429.32519 1262.21203 0.02018 0.00000 0.00000 0.00000 - C 5.82271 0.18041 10.55580 0.01015 -0.00914 -0.01723 -168.33347 640.88128 -418.13662 0.01003 0.00000 0.00000 0.00000 - C 3.68815 1.42471 10.63730 0.02392 0.01290 0.00769 278.65993 -724.79137 -252.65731 -0.02506 0.00000 0.00000 0.00000 - C 5.12326 1.39423 10.50644 -0.03142 0.00503 0.01073 58.81480 -295.04778 81.25025 0.01441 0.00000 0.00000 0.00000 - C 5.53730 2.30762 -0.57247 -0.02930 -0.06361 -0.01565 459.29576 -1138.05843 -470.56814 0.00581 0.00000 0.00000 0.00000 - C -0.15517 2.22817 -0.88253 -0.00056 0.01884 0.03100 529.73119 -203.60582 -307.32934 -0.01528 0.00000 0.00000 0.00000 - C 6.21996 3.46781 -0.67503 0.02133 0.07554 -0.00192 -33.86194 72.77105 60.51944 -0.00270 0.00000 0.00000 0.00000 - C 7.66791 3.49458 -0.73989 -0.02590 -0.04819 -0.01986 192.73911 229.37317 -73.38419 0.00782 0.00000 0.00000 0.00000 - C 3.01526 2.70143 10.75524 0.01050 -0.04636 -0.01490 -542.80680 -156.13846 -1.27949 0.01016 0.00000 0.00000 0.00000 - C 5.80036 2.60890 10.43764 0.03611 0.03809 0.01544 269.30214 178.33762 -64.20784 -0.00774 0.00000 0.00000 0.00000 - C 3.68787 3.91930 10.78336 0.05451 -0.02853 -0.02824 291.56044 15.79569 -1176.96389 0.00732 0.00000 0.00000 0.00000 - C 5.12376 3.86717 10.54447 -0.01622 -0.00285 0.01624 365.44103 484.07948 844.58937 -0.01621 0.00000 0.00000 0.00000 - C 1.26109 -0.19858 -0.55478 0.00588 0.00532 -0.00881 151.88892 347.30744 31.53928 -0.01200 0.00000 0.00000 0.00000 - C 4.10815 -0.17125 -0.50587 -0.02876 0.00320 0.02075 749.26514 109.35600 698.66432 -0.00139 0.00000 0.00000 0.00000 - C 1.95136 1.05867 -0.44584 0.00880 -0.02563 -0.01158 118.23574 -87.49509 -366.12781 0.01383 0.00000 0.00000 0.00000 - C 3.38182 1.06603 -0.38755 0.00421 -0.01676 -0.01082 -463.93575 494.54638 -522.17071 -0.00614 0.00000 0.00000 0.00000 - C 7.23986 0.21672 10.50260 0.01237 -0.03395 0.02235 -402.99300 -467.65018 -323.82102 0.00410 0.00000 0.00000 0.00000 - C 1.59664 0.18500 10.75952 -0.01268 0.00185 -0.02058 631.00747 -220.87686 770.06582 0.01151 0.00000 0.00000 0.00000 - C -0.56640 1.41763 10.59101 0.03673 0.01635 -0.01439 347.00259 -69.23215 -999.44109 0.00021 0.00000 0.00000 0.00000 - C 0.90440 1.41381 10.63291 -0.02121 0.00701 0.00789 93.01960 438.26673 254.14365 -0.02236 0.00000 0.00000 0.00000 - C 1.26352 2.25155 -0.61553 -0.00378 0.02795 -0.00633 -1123.58190 -411.40759 -68.30711 -0.00078 0.00000 0.00000 0.00000 - C 4.09469 2.27928 -0.40928 0.01893 0.00191 -0.00381 -897.78131 406.84824 685.67423 -0.00044 0.00000 0.00000 0.00000 - C 2.01998 3.51200 -0.53190 -0.06108 -0.01808 0.00986 771.81663 -141.61720 820.15514 -0.00098 0.00000 0.00000 0.00000 - C 3.39427 3.49758 -0.38433 0.02455 0.01959 -0.01449 -1083.08936 901.94404 210.48635 0.00980 0.00000 0.00000 0.00000 - C 7.26810 2.65826 10.51200 -0.02810 -0.01221 0.00274 -221.04492 -49.82664 -772.82974 0.00510 0.00000 0.00000 0.00000 - C 1.63801 2.65563 10.63229 -0.04961 -0.00483 0.01287 -135.70756 1050.07661 601.15340 0.01227 0.00000 0.00000 0.00000 - C -0.56297 3.87969 10.61965 0.02292 0.01374 -0.02321 817.04441 -783.51523 458.97702 -0.01558 0.00000 0.00000 0.00000 - C 0.90712 3.87236 10.62355 -0.03337 0.00431 0.01750 1169.82654 570.68010 452.33831 -0.00833 0.00000 0.00000 0.00000 -32 -time= 992.000 (fs) Energy= -186.53203 (Hartree) Temperature= 442.880 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.48354 -0.14992 -0.64914 0.03842 -0.04603 -0.00324 -391.86783 -162.88258 -532.56313 0.00349 0.00000 0.00000 0.00000 - C -0.17161 -0.23530 -0.75149 0.02555 0.03896 -0.00145 -1076.72645 -101.91423 -591.11609 0.00886 0.00000 0.00000 0.00000 - C 6.20948 1.03727 -0.81517 -0.00218 0.01562 0.01957 -219.30896 496.26816 51.56652 0.00305 0.00000 0.00000 0.00000 - C 7.61895 0.99410 -0.91845 0.02736 0.01408 0.01742 -435.53984 -910.89136 -212.95928 -0.00713 0.00000 0.00000 0.00000 - C 3.00853 0.18395 10.74551 -0.00980 0.03817 0.00216 112.88694 -269.92060 1287.14018 0.02220 0.00000 0.00000 0.00000 - C 5.82145 0.18645 10.55090 0.01298 -0.01642 -0.01479 -126.34739 603.09122 -489.48401 0.01396 0.00000 0.00000 0.00000 - C 3.69193 1.41800 10.63509 0.01754 0.01836 0.01037 377.57674 -671.43695 -220.95731 -0.02570 0.00000 0.00000 0.00000 - C 5.12255 1.39149 10.50769 -0.02879 0.01471 0.00849 -71.08151 -274.24615 125.51351 0.01466 0.00000 0.00000 0.00000 - C 5.54068 2.29361 -0.57783 -0.03508 -0.03997 -0.01196 338.17836 -1401.05725 -535.36609 0.00373 0.00000 0.00000 0.00000 - C -0.14990 2.22692 -0.88432 -0.01200 0.01520 0.03016 527.41761 -125.70242 -179.23770 -0.01717 0.00000 0.00000 0.00000 - C 6.22051 3.47166 -0.67451 0.01718 0.06223 -0.00271 54.31478 385.10906 52.49791 -0.00676 0.00000 0.00000 0.00000 - C 7.66877 3.49489 -0.74144 -0.02999 -0.05247 -0.01985 85.67957 30.14208 -155.56556 0.01004 0.00000 0.00000 0.00000 - C 3.01027 2.69795 10.75461 0.02009 -0.04313 -0.01576 -499.37469 -347.79281 -62.95719 0.00556 0.00000 0.00000 0.00000 - C 5.80455 2.61225 10.43763 0.02967 0.03513 0.01580 418.60992 335.81955 -0.45796 -0.01075 0.00000 0.00000 0.00000 - C 3.69304 3.91828 10.77042 0.04811 -0.03285 -0.02224 516.94669 -102.16868 -1293.80885 0.00828 0.00000 0.00000 0.00000 - C 5.12675 3.87189 10.55359 -0.01571 -0.00670 0.01124 298.38630 472.31127 911.65448 -0.01527 0.00000 0.00000 0.00000 - C 1.26286 -0.19488 -0.55483 0.00110 -0.00110 -0.00969 176.19114 369.29972 -4.96010 -0.01589 0.00000 0.00000 0.00000 - C 4.11445 -0.17002 -0.49802 -0.04091 0.00691 0.01812 630.35479 122.61111 784.38116 -0.00197 0.00000 0.00000 0.00000 - C 1.95291 1.05673 -0.44998 0.00173 -0.02270 -0.01183 154.64135 -193.46540 -414.07584 0.01648 0.00000 0.00000 0.00000 - C 3.37735 1.07028 -0.39322 0.01012 -0.01853 -0.00805 -446.52896 425.26632 -566.98206 -0.00406 0.00000 0.00000 0.00000 - C 7.23634 0.21064 10.50029 0.02255 -0.02910 0.02244 -351.83322 -608.01040 -231.52153 0.00079 0.00000 0.00000 0.00000 - C 1.60242 0.18287 10.76637 -0.01609 0.01214 -0.02006 578.57160 -213.23487 684.87173 0.01047 0.00000 0.00000 0.00000 - C -0.56141 1.41761 10.58042 0.02971 0.01121 -0.01284 498.89003 -1.61193 -1059.04502 0.00076 0.00000 0.00000 0.00000 - C 0.90445 1.41849 10.63578 -0.01869 0.00378 0.00757 5.31090 467.23956 286.67452 -0.02639 0.00000 0.00000 0.00000 - C 1.25213 2.24859 -0.61648 0.01160 0.02861 -0.00378 -1139.21210 -295.82056 -94.57195 -0.00082 0.00000 0.00000 0.00000 - C 4.08649 2.28343 -0.40258 0.02520 0.00071 -0.00736 -819.51561 414.76602 669.82290 -0.00467 0.00000 0.00000 0.00000 - C 2.02517 3.50984 -0.52329 -0.08008 -0.01284 0.00586 519.29163 -216.33908 860.82136 -0.00024 0.00000 0.00000 0.00000 - C 3.38446 3.50741 -0.38282 0.04193 0.01137 -0.01151 -981.58965 982.95335 150.47051 0.01307 0.00000 0.00000 0.00000 - C 7.26473 2.65725 10.50438 -0.01917 -0.01288 0.00450 -337.23089 -100.30303 -761.60550 0.00776 0.00000 0.00000 0.00000 - C 1.63460 2.66593 10.63883 -0.04421 -0.01548 0.01197 -340.79790 1030.10775 654.27949 0.01655 0.00000 0.00000 0.00000 - C -0.55386 3.87242 10.62328 0.01475 0.02073 -0.02497 911.82855 -726.68335 362.93911 -0.01878 0.00000 0.00000 0.00000 - C 0.91744 3.87824 10.62880 -0.04274 0.00227 0.01697 1031.87810 588.49649 524.60178 -0.00412 0.00000 0.00000 0.00000 -32 -time= 993.000 (fs) Energy= -186.53256 (Hartree) Temperature= 448.878 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.48121 -0.15345 -0.65460 0.04292 -0.04136 -0.00122 -233.05452 -353.21206 -546.03616 0.00362 0.00000 0.00000 0.00000 - C -0.18133 -0.23471 -0.75746 0.03678 0.03656 0.00080 -971.12210 59.16634 -597.19869 0.01015 0.00000 0.00000 0.00000 - C 6.20719 1.04288 -0.81385 -0.00034 0.00114 0.01672 -228.32944 560.87020 132.42815 0.00773 0.00000 0.00000 0.00000 - C 7.61573 0.98558 -0.91986 0.02815 0.02507 0.01643 -322.44583 -852.66525 -140.99219 -0.00823 0.00000 0.00000 0.00000 - C 3.00926 0.18283 10.75847 -0.00370 0.03417 -0.00193 72.34961 -112.08312 1296.00231 0.02267 0.00000 0.00000 0.00000 - C 5.82072 0.19180 10.54540 0.01498 -0.02244 -0.01199 -72.71679 535.20649 -550.68747 0.01693 0.00000 0.00000 0.00000 - C 3.69643 1.41204 10.63330 0.01002 0.02263 0.01295 450.06870 -595.52511 -178.14719 -0.02433 0.00000 0.00000 0.00000 - C 5.12065 1.38935 10.50930 -0.02317 0.02387 0.00607 -190.14533 -213.41235 160.52754 0.01413 0.00000 0.00000 0.00000 - C 5.54261 2.27795 -0.58367 -0.03918 -0.01215 -0.00788 193.11753 -1566.30577 -584.90497 0.00163 0.00000 0.00000 0.00000 - C -0.14512 2.22629 -0.88487 -0.02337 0.01121 0.02868 477.77315 -62.84931 -54.60515 -0.01791 0.00000 0.00000 0.00000 - C 6.22176 3.47808 -0.67410 0.01162 0.04447 -0.00351 125.34987 642.39901 41.22432 -0.01064 0.00000 0.00000 0.00000 - C 7.66838 3.49302 -0.74382 -0.03172 -0.05179 -0.01937 -38.33847 -186.81219 -237.72537 0.01158 0.00000 0.00000 0.00000 - C 3.00610 2.69269 10.75332 0.02743 -0.03772 -0.01658 -416.32188 -526.12720 -128.19706 0.00082 0.00000 0.00000 0.00000 - C 5.80996 2.61707 10.43828 0.02139 0.03010 0.01608 541.27050 481.07382 64.77762 -0.01351 0.00000 0.00000 0.00000 - C 3.70019 3.91590 10.75657 0.03777 -0.03438 -0.01581 715.85504 -237.97511 -1385.81570 0.00853 0.00000 0.00000 0.00000 - C 5.12908 3.87634 10.56317 -0.01329 -0.00991 0.00587 233.40888 444.62053 958.05624 -0.01309 0.00000 0.00000 0.00000 - C 1.26466 -0.19124 -0.55528 -0.00389 -0.00715 -0.01040 180.71152 364.74435 -45.09425 -0.01838 0.00000 0.00000 0.00000 - C 4.11906 -0.16851 -0.48943 -0.04943 0.00975 0.01490 461.18465 151.19761 859.21849 -0.00224 0.00000 0.00000 0.00000 - C 1.95453 1.05386 -0.45461 -0.00506 -0.01817 -0.01203 161.77213 -287.32846 -463.06154 0.01821 0.00000 0.00000 0.00000 - C 3.37330 1.07377 -0.39922 0.01527 -0.01917 -0.00510 -404.70071 348.64530 -600.35414 -0.00171 0.00000 0.00000 0.00000 - C 7.23376 0.20336 10.49890 0.03198 -0.02258 0.02195 -258.63421 -728.34108 -138.80988 -0.00239 0.00000 0.00000 0.00000 - C 1.60754 0.18124 10.77238 -0.01870 0.02184 -0.01918 512.01699 -163.04389 601.84544 0.00924 0.00000 0.00000 0.00000 - C -0.55519 1.41806 10.56930 0.02084 0.00543 -0.01097 621.70885 44.73354 -1112.18526 0.00114 0.00000 0.00000 0.00000 - C 0.90373 1.42331 10.63896 -0.01591 0.00080 0.00712 -71.99980 482.86210 317.91346 -0.02908 0.00000 0.00000 0.00000 - C 1.24122 2.24682 -0.61758 0.02681 0.02741 -0.00095 -1091.26087 -177.52379 -110.27150 -0.00062 0.00000 0.00000 0.00000 - C 4.07934 2.28760 -0.39619 0.03007 -0.00104 -0.01091 -715.32074 417.71363 639.30776 -0.00858 0.00000 0.00000 0.00000 - C 2.02705 3.50714 -0.51444 -0.09360 -0.00746 0.00216 188.19159 -269.43063 884.98962 -0.00002 0.00000 0.00000 0.00000 - C 3.37638 3.51771 -0.38180 0.05490 0.00273 -0.00861 -808.23020 1029.95081 102.82131 0.01542 0.00000 0.00000 0.00000 - C 7.26056 2.65572 10.49695 -0.00829 -0.01244 0.00617 -416.49334 -153.56056 -743.08730 0.00993 0.00000 0.00000 0.00000 - C 1.62936 2.67559 10.64587 -0.03601 -0.02563 0.01118 -523.60357 966.09469 703.71181 0.01977 0.00000 0.00000 0.00000 - C -0.54413 3.86601 10.62587 0.00534 0.02588 -0.02623 972.80078 -640.96339 259.63803 -0.02115 0.00000 0.00000 0.00000 - C 0.92599 3.88422 10.63474 -0.05055 0.00033 0.01605 855.13797 597.88086 594.71173 0.00040 0.00000 0.00000 0.00000 -32 -time= 994.000 (fs) Energy= -186.53239 (Hartree) Temperature= 449.935 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.48065 -0.15869 -0.66011 0.04406 -0.03438 0.00114 -55.61963 -524.21896 -551.13396 0.00318 0.00000 0.00000 0.00000 - C -0.18952 -0.23261 -0.76340 0.04496 0.03031 0.00291 -819.04737 210.30383 -593.95656 0.01054 0.00000 0.00000 0.00000 - C 6.20490 1.04854 -0.81183 0.00275 -0.01494 0.01340 -229.74663 565.57449 201.49726 0.01222 0.00000 0.00000 0.00000 - C 7.61367 0.97809 -0.92060 0.02750 0.03538 0.01539 -206.05990 -749.00385 -73.12589 -0.00885 0.00000 0.00000 0.00000 - C 3.00983 0.18312 10.77135 0.00317 0.02720 -0.00630 57.03819 29.20700 1287.96748 0.02160 0.00000 0.00000 0.00000 - C 5.82061 0.19622 10.53939 0.01611 -0.02662 -0.00887 -10.77149 442.42095 -600.33042 0.01860 0.00000 0.00000 0.00000 - C 3.70134 1.40702 10.63206 0.00184 0.02563 0.01532 491.47236 -501.97847 -124.67027 -0.02103 0.00000 0.00000 0.00000 - C 5.11779 1.38820 10.51116 -0.01482 0.03140 0.00361 -285.93350 -114.70792 185.58278 0.01287 0.00000 0.00000 0.00000 - C 5.54292 2.26179 -0.58985 -0.04242 0.01709 -0.00347 31.11345 -1616.52439 -617.53546 -0.00023 0.00000 0.00000 0.00000 - C -0.14131 2.22612 -0.88423 -0.03378 0.00714 0.02674 381.15375 -16.50189 63.91127 -0.01750 0.00000 0.00000 0.00000 - C 6.22349 3.48634 -0.67383 0.00569 0.02445 -0.00447 173.38950 826.26567 26.64787 -0.01376 0.00000 0.00000 0.00000 - C 7.66669 3.48901 -0.74700 -0.03084 -0.04613 -0.01850 -169.50255 -400.94484 -317.85549 0.01226 0.00000 0.00000 0.00000 - C 3.00307 2.68587 10.75136 0.03202 -0.03065 -0.01730 -302.93364 -682.06451 -196.82300 -0.00377 0.00000 0.00000 0.00000 - C 5.81626 2.62312 10.43959 0.01190 0.02357 0.01627 629.70627 605.52826 131.19406 -0.01576 0.00000 0.00000 0.00000 - C 3.70891 3.91210 10.74205 0.02424 -0.03316 -0.00896 872.00722 -380.12462 -1451.22828 0.00813 0.00000 0.00000 0.00000 - C 5.13087 3.88037 10.57299 -0.00910 -0.01234 0.00033 178.43850 403.64582 982.28174 -0.00978 0.00000 0.00000 0.00000 - C 1.26631 -0.18788 -0.55616 -0.00904 -0.01267 -0.01093 164.63103 335.16749 -88.16772 -0.01923 0.00000 0.00000 0.00000 - C 4.12163 -0.16660 -0.48022 -0.05337 0.01162 0.01110 256.80646 191.52647 920.77639 -0.00228 0.00000 0.00000 0.00000 - C 1.95593 1.05024 -0.45974 -0.01076 -0.01246 -0.01208 140.83194 -362.45897 -512.87021 0.01909 0.00000 0.00000 0.00000 - C 3.36989 1.07646 -0.40544 0.01917 -0.01879 -0.00203 -341.58182 269.39066 -621.50209 0.00070 0.00000 0.00000 0.00000 - C 7.23249 0.19514 10.49842 0.03986 -0.01496 0.02081 -126.40684 -821.70106 -48.11482 -0.00520 0.00000 0.00000 0.00000 - C 1.61189 0.18051 10.77761 -0.02036 0.03022 -0.01798 434.70475 -72.73754 522.50290 0.00787 0.00000 0.00000 0.00000 - C -0.54812 1.41873 10.55772 0.01080 -0.00046 -0.00880 707.86091 67.20158 -1157.58946 0.00135 0.00000 0.00000 0.00000 - C 0.90235 1.42818 10.64243 -0.01286 -0.00176 0.00649 -137.79553 486.18188 347.28277 -0.03029 0.00000 0.00000 0.00000 - C 1.23142 2.24618 -0.61872 0.04058 0.02486 0.00184 -980.42023 -64.18847 -114.25700 -0.00027 0.00000 0.00000 0.00000 - C 4.07343 2.29174 -0.39024 0.03361 -0.00319 -0.01436 -590.99733 413.40593 594.14481 -0.01197 0.00000 0.00000 0.00000 - C 2.02506 3.50414 -0.50551 -0.09947 -0.00226 -0.00091 -198.82589 -300.27402 893.86209 -0.00059 0.00000 0.00000 0.00000 - C 3.37056 3.52813 -0.38112 0.06137 -0.00599 -0.00598 -581.23323 1041.24001 67.14860 0.01669 0.00000 0.00000 0.00000 - C 7.25606 2.65367 10.48977 0.00385 -0.01104 0.00774 -450.79542 -205.01389 -717.63356 0.01142 0.00000 0.00000 0.00000 - C 1.62264 2.68419 10.65337 -0.02553 -0.03463 0.01037 -672.50783 860.11646 749.85637 0.02166 0.00000 0.00000 0.00000 - C -0.53418 3.86067 10.62738 -0.00477 0.02910 -0.02697 994.87419 -533.96048 151.13724 -0.02258 0.00000 0.00000 0.00000 - C 0.93245 3.89021 10.64135 -0.05619 -0.00149 0.01479 646.15030 599.22740 661.00056 0.00493 0.00000 0.00000 0.00000 -32 -time= 995.000 (fs) Energy= -186.53169 (Hartree) Temperature= 446.834 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.48192 -0.16535 -0.66558 0.04138 -0.02540 0.00393 126.54486 -666.34926 -546.47027 0.00224 0.00000 0.00000 0.00000 - C -0.19585 -0.22925 -0.76922 0.04998 0.02082 0.00483 -633.19950 335.59899 -581.94771 0.01003 0.00000 0.00000 0.00000 - C 6.20271 1.05357 -0.80926 0.00679 -0.03117 0.00983 -218.39694 503.78058 256.84648 0.01608 0.00000 0.00000 0.00000 - C 7.61274 0.97206 -0.92069 0.02555 0.04441 0.01439 -92.39580 -602.72577 -9.55111 -0.00882 0.00000 0.00000 0.00000 - C 3.01053 0.18454 10.78396 0.00987 0.01824 -0.01089 70.10924 141.65721 1261.87262 0.01912 0.00000 0.00000 0.00000 - C 5.82117 0.19955 10.53302 0.01640 -0.02855 -0.00556 55.80969 332.34101 -637.06216 0.01878 0.00000 0.00000 0.00000 - C 3.70633 1.40306 10.63144 -0.00635 0.02733 0.01744 499.07087 -396.00516 -61.35904 -0.01602 0.00000 0.00000 0.00000 - C 5.11432 1.38836 10.51316 -0.00436 0.03648 0.00122 -347.22432 15.11497 200.45730 0.01094 0.00000 0.00000 0.00000 - C 5.54148 2.24633 -0.59617 -0.04494 0.04486 0.00100 -144.28085 -1545.87967 -631.94454 -0.00176 0.00000 0.00000 0.00000 - C -0.13889 2.22625 -0.88248 -0.04224 0.00324 0.02457 241.48081 13.00054 174.43594 -0.01613 0.00000 0.00000 0.00000 - C 6.22546 3.49562 -0.67375 0.00015 0.00394 -0.00554 196.91454 927.35910 8.14153 -0.01564 0.00000 0.00000 0.00000 - C 7.66372 3.48309 -0.75094 -0.02755 -0.03617 -0.01733 -297.05097 -591.66819 -394.40594 0.01209 0.00000 0.00000 0.00000 - C 3.00137 2.67778 10.74867 0.03365 -0.02237 -0.01777 -170.57650 -808.81018 -268.41197 -0.00796 0.00000 0.00000 0.00000 - C 5.82305 2.63015 10.44158 0.00198 0.01606 0.01630 678.89146 702.97200 198.42739 -0.01730 0.00000 0.00000 0.00000 - C 3.71864 3.90692 10.72717 0.00863 -0.02962 -0.00187 972.18806 -517.21750 -1488.31610 0.00716 0.00000 0.00000 0.00000 - C 5.13227 3.88390 10.58283 -0.00355 -0.01397 -0.00515 140.77410 352.60056 983.62305 -0.00548 0.00000 0.00000 0.00000 - C 1.26758 -0.18506 -0.55749 -0.01437 -0.01740 -0.01126 127.21962 282.78440 -133.38908 -0.01837 0.00000 0.00000 0.00000 - C 4.12199 -0.16420 -0.47056 -0.05232 0.01247 0.00673 36.11951 239.54687 966.64258 -0.00219 0.00000 0.00000 0.00000 - C 1.95690 1.04610 -0.46537 -0.01473 -0.00602 -0.01190 96.33737 -413.97670 -562.87491 0.01918 0.00000 0.00000 0.00000 - C 3.36727 1.07838 -0.41174 0.02141 -0.01747 0.00107 -262.35579 191.71231 -629.95788 0.00293 0.00000 0.00000 0.00000 - C 7.23288 0.18631 10.49879 0.04549 -0.00682 0.01904 38.37612 -883.54580 37.87228 -0.00749 0.00000 0.00000 0.00000 - C 1.61540 0.18103 10.78209 -0.02110 0.03658 -0.01655 350.48550 52.20939 448.11647 0.00638 0.00000 0.00000 0.00000 - C -0.54059 1.41939 10.54578 0.00028 -0.00594 -0.00627 752.49247 65.28794 -1194.00264 0.00138 0.00000 0.00000 0.00000 - C 0.90044 1.43296 10.64617 -0.00961 -0.00397 0.00572 -190.96767 478.88762 374.05754 -0.02993 0.00000 0.00000 0.00000 - C 1.22329 2.24656 -0.61979 0.05156 0.02138 0.00430 -812.64680 38.59019 -106.67612 0.00011 0.00000 0.00000 0.00000 - C 4.06891 2.29574 -0.38490 0.03580 -0.00538 -0.01765 -452.07524 400.21631 534.73264 -0.01458 0.00000 0.00000 0.00000 - C 2.01896 3.50105 -0.49660 -0.09671 0.00252 -0.00332 -610.10011 -309.61112 890.04151 -0.00200 0.00000 0.00000 0.00000 - C 3.36729 3.53829 -0.38070 0.06025 -0.01465 -0.00370 -327.51344 1016.46711 42.36938 0.01682 0.00000 0.00000 0.00000 - C 7.25171 2.65116 10.48292 0.01644 -0.00895 0.00913 -434.89604 -250.66920 -685.68291 0.01208 0.00000 0.00000 0.00000 - C 1.61486 2.69136 10.66130 -0.01356 -0.04180 0.00956 -778.10224 716.91383 792.70648 0.02213 0.00000 0.00000 0.00000 - C -0.52443 3.85653 10.62778 -0.01496 0.03054 -0.02718 975.14236 -413.64203 39.59248 -0.02294 0.00000 0.00000 0.00000 - C 0.93659 3.89614 10.64857 -0.05919 -0.00326 0.01330 413.82563 593.05967 722.11673 0.00916 0.00000 0.00000 0.00000 -32 -time= 996.000 (fs) Energy= -186.53079 (Hartree) Temperature= 441.302 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.48490 -0.17307 -0.67088 0.03502 -0.01483 0.00715 297.63239 -771.37222 -530.25633 0.00101 0.00000 0.00000 0.00000 - C -0.20011 -0.22504 -0.77484 0.05199 0.00927 0.00647 -426.58461 421.68286 -562.02980 0.00867 0.00000 0.00000 0.00000 - C 6.20081 1.05732 -0.80629 0.01104 -0.04549 0.00636 -190.33949 374.90676 297.43622 0.01892 0.00000 0.00000 0.00000 - C 7.61288 0.96787 -0.92019 0.02255 0.05156 0.01352 13.23385 -419.10474 49.89114 -0.00808 0.00000 0.00000 0.00000 - C 3.01164 0.18671 10.79613 0.01552 0.00834 -0.01559 110.92684 217.08606 1216.79732 0.01544 0.00000 0.00000 0.00000 - C 5.82241 0.20169 10.52642 0.01608 -0.02813 -0.00211 123.59188 214.30544 -660.11138 0.01744 0.00000 0.00000 0.00000 - C 3.71106 1.40023 10.63155 -0.01384 0.02770 0.01911 472.79519 -283.00071 10.67395 -0.00967 0.00000 0.00000 0.00000 - C 5.11067 1.39002 10.51521 0.00742 0.03867 -0.00106 -365.25755 165.96035 205.44293 0.00848 0.00000 0.00000 0.00000 - C 5.53818 2.23272 -0.60245 -0.04627 0.06851 0.00524 -330.10567 -1360.38693 -627.86437 -0.00301 0.00000 0.00000 0.00000 - C -0.13823 2.22652 -0.87972 -0.04777 -0.00031 0.02235 66.84488 26.38475 275.96822 -0.01408 0.00000 0.00000 0.00000 - C 6.22744 3.50505 -0.67390 -0.00464 -0.01573 -0.00671 197.54273 943.66689 -14.83109 -0.01597 0.00000 0.00000 0.00000 - C 7.65961 3.47568 -0.75560 -0.02222 -0.02313 -0.01588 -410.95365 -741.19524 -466.12399 0.01122 0.00000 0.00000 0.00000 - C 3.00105 2.66877 10.74525 0.03252 -0.01327 -0.01787 -31.44844 -901.28587 -341.92967 -0.01151 0.00000 0.00000 0.00000 - C 5.82992 2.63784 10.44424 -0.00747 0.00808 0.01616 687.05184 769.37192 265.76898 -0.01796 0.00000 0.00000 0.00000 - C 3.72871 3.90053 10.71221 -0.00769 -0.02438 0.00524 1007.87571 -639.68179 -1496.08964 0.00571 0.00000 0.00000 0.00000 - C 5.13353 3.88685 10.59245 0.00283 -0.01476 -0.01039 126.08111 294.85788 962.25645 -0.00043 0.00000 0.00000 0.00000 - C 1.26826 -0.18295 -0.55929 -0.01968 -0.02114 -0.01143 67.79646 210.84739 -180.01699 -0.01598 0.00000 0.00000 0.00000 - C 4.12019 -0.16129 -0.46061 -0.04657 0.01221 0.00186 -180.22979 291.09491 994.42693 -0.00205 0.00000 0.00000 0.00000 - C 1.95725 1.04171 -0.47149 -0.01663 0.00069 -0.01145 35.41220 -438.86710 -612.13196 0.01855 0.00000 0.00000 0.00000 - C 3.36553 1.07957 -0.41799 0.02174 -0.01538 0.00404 -173.84074 119.47460 -625.59624 0.00482 0.00000 0.00000 0.00000 - C 7.23514 0.17719 10.49996 0.04831 0.00155 0.01666 226.43004 -911.72885 116.55704 -0.00915 0.00000 0.00000 0.00000 - C 1.61803 0.18307 10.78589 -0.02091 0.04043 -0.01501 263.25546 203.47093 379.64247 0.00480 0.00000 0.00000 0.00000 - C -0.53305 1.41979 10.53358 -0.01006 -0.01068 -0.00348 753.65293 40.71994 -1219.99838 0.00122 0.00000 0.00000 0.00000 - C 0.89814 1.43759 10.65015 -0.00620 -0.00582 0.00483 -230.72683 462.46348 397.65473 -0.02799 0.00000 0.00000 0.00000 - C 1.21729 2.24783 -0.62068 0.05842 0.01729 0.00615 -599.49690 126.97801 -88.93921 0.00036 0.00000 0.00000 0.00000 - C 4.06587 2.29952 -0.38028 0.03667 -0.00734 -0.02069 -304.06556 377.98984 461.70070 -0.01625 0.00000 0.00000 0.00000 - C 2.00886 3.49805 -0.48784 -0.08568 0.00678 -0.00511 -1009.94792 -299.17118 876.26564 -0.00402 0.00000 0.00000 0.00000 - C 3.36650 3.54785 -0.38043 0.05206 -0.02307 -0.00178 -78.39930 955.89498 27.01055 0.01589 0.00000 0.00000 0.00000 - C 7.24804 2.64828 10.47644 0.02841 -0.00643 0.01025 -366.91697 -287.66568 -647.98161 0.01183 0.00000 0.00000 0.00000 - C 1.60651 2.69680 10.66962 -0.00113 -0.04650 0.00865 -834.18870 544.08279 832.18744 0.02121 0.00000 0.00000 0.00000 - C -0.51530 3.85366 10.62705 -0.02462 0.03031 -0.02682 913.27720 -287.35646 -72.83060 -0.02214 0.00000 0.00000 0.00000 - C 0.93828 3.90194 10.65634 -0.05905 -0.00502 0.01170 169.10142 579.57699 777.05055 0.01275 0.00000 0.00000 0.00000 -32 -time= 997.000 (fs) Energy= -186.53005 (Hartree) Temperature= 435.587 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.48932 -0.18139 -0.67589 0.02574 -0.00309 0.01061 442.39721 -832.67399 -500.75949 -0.00018 0.00000 0.00000 0.00000 - C -0.20223 -0.22044 -0.78019 0.05132 -0.00285 0.00775 -211.63996 460.00507 -535.31762 0.00658 0.00000 0.00000 0.00000 - C 6.19936 1.05919 -0.80305 0.01446 -0.05583 0.00331 -144.72669 186.82287 323.67913 0.02035 0.00000 0.00000 0.00000 - C 7.61394 0.96581 -0.91914 0.01884 0.05615 0.01280 106.45212 -205.92554 105.73500 -0.00668 0.00000 0.00000 0.00000 - C 3.01339 0.18922 10.80766 0.01929 -0.00144 -0.02022 175.08645 251.57163 1152.29610 0.01089 0.00000 0.00000 0.00000 - C 5.82431 0.20267 10.51973 0.01540 -0.02549 0.00137 190.04837 98.00067 -668.88493 0.01469 0.00000 0.00000 0.00000 - C 3.71521 1.39855 10.63245 -0.01980 0.02667 0.02025 415.55398 -168.45896 89.65846 -0.00244 0.00000 0.00000 0.00000 - C 5.10732 1.39327 10.51723 0.01948 0.03794 -0.00313 -334.59073 325.82453 201.01295 0.00561 0.00000 0.00000 0.00000 - C 5.53297 2.22195 -0.60851 -0.04548 0.08579 0.00881 -521.43530 -1077.12249 -606.26507 -0.00419 0.00000 0.00000 0.00000 - C -0.13953 2.22677 -0.87604 -0.04953 -0.00334 0.02030 -130.67301 25.10368 368.31791 -0.01166 0.00000 0.00000 0.00000 - C 6.22922 3.51384 -0.67432 -0.00862 -0.03373 -0.00789 178.35459 878.61540 -42.62194 -0.01466 0.00000 0.00000 0.00000 - C 7.65458 3.46731 -0.76092 -0.01553 -0.00844 -0.01422 -502.83633 -836.82303 -531.82127 0.00989 0.00000 0.00000 0.00000 - C 3.00208 2.65921 10.74109 0.02892 -0.00380 -0.01751 102.97945 -956.13473 -415.87027 -0.01423 0.00000 0.00000 0.00000 - C 5.83648 2.64587 10.44756 -0.01561 -0.00002 0.01577 656.12998 802.78821 332.51943 -0.01769 0.00000 0.00000 0.00000 - C 3.73847 3.89312 10.69747 -0.02330 -0.01807 0.01221 976.05008 -740.46092 -1474.45675 0.00384 0.00000 0.00000 0.00000 - C 5.13491 3.88919 10.60164 0.00919 -0.01476 -0.01521 137.76645 233.82487 919.23536 0.00509 0.00000 0.00000 0.00000 - C 1.26812 -0.18171 -0.56157 -0.02476 -0.02361 -0.01142 -13.59397 123.45825 -227.30999 -0.01236 0.00000 0.00000 0.00000 - C 4.11646 -0.15787 -0.45059 -0.03708 0.01080 -0.00333 -372.79323 341.56238 1002.05554 -0.00188 0.00000 0.00000 0.00000 - C 1.95692 1.03735 -0.47809 -0.01633 0.00724 -0.01072 -33.34879 -435.99448 -659.52506 0.01721 0.00000 0.00000 0.00000 - C 3.36469 1.08013 -0.42408 0.02012 -0.01264 0.00686 -83.96441 55.90300 -608.92385 0.00626 0.00000 0.00000 0.00000 - C 7.23940 0.16814 10.50181 0.04800 0.00985 0.01372 426.13825 -905.30921 185.40335 -0.01015 0.00000 0.00000 0.00000 - C 1.61980 0.18677 10.78906 -0.01995 0.04135 -0.01336 176.78629 370.61817 317.55314 0.00314 0.00000 0.00000 0.00000 - C -0.52593 1.41976 10.52124 -0.01952 -0.01442 -0.00046 712.02985 -3.42988 -1234.42970 0.00082 0.00000 0.00000 0.00000 - C 0.89557 1.44197 10.65432 -0.00273 -0.00740 0.00385 -256.36441 438.39891 417.56402 -0.02457 0.00000 0.00000 0.00000 - C 1.21371 2.24982 -0.62132 0.06023 0.01274 0.00721 -357.98872 198.45396 -63.55607 0.00037 0.00000 0.00000 0.00000 - C 4.06434 2.30300 -0.37652 0.03613 -0.00888 -0.02341 -152.47666 347.62770 376.10264 -0.01686 0.00000 0.00000 0.00000 - C 1.99522 3.49534 -0.47929 -0.06803 0.01049 -0.00642 -1364.20812 -271.12769 855.08595 -0.00623 0.00000 0.00000 0.00000 - C 3.36787 3.55645 -0.38023 0.03851 -0.03087 -0.00008 136.81196 860.51918 19.62381 0.01403 0.00000 0.00000 0.00000 - C 7.24554 2.64514 10.47038 0.03871 -0.00374 0.01108 -249.47588 -314.24801 -605.64225 0.01063 0.00000 0.00000 0.00000 - C 1.59813 2.70032 10.67830 0.01068 -0.04822 0.00764 -838.89399 351.82762 867.92262 0.01909 0.00000 0.00000 0.00000 - C -0.50718 3.85204 10.62521 -0.03317 0.02852 -0.02587 811.48090 -162.03598 -183.75141 -0.02017 0.00000 0.00000 0.00000 - C 0.93753 3.90753 10.66460 -0.05556 -0.00691 0.01003 -75.05573 558.81881 825.37025 0.01545 0.00000 0.00000 0.00000 -32 -time= 998.000 (fs) Energy= -186.52976 (Hartree) Temperature= 431.970 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.49481 -0.18985 -0.68046 0.01462 0.00906 0.01419 548.80933 -845.43244 -456.92358 -0.00100 0.00000 0.00000 0.00000 - C -0.20222 -0.21595 -0.78523 0.04811 -0.01399 0.00857 0.53945 448.20800 -503.30765 0.00393 0.00000 0.00000 0.00000 - C 6.19851 1.05875 -0.79968 0.01605 -0.06045 0.00097 -84.96398 -44.02668 337.29774 0.02018 0.00000 0.00000 0.00000 - C 7.61578 0.96607 -0.91755 0.01473 0.05754 0.01231 184.32436 26.22340 158.63093 -0.00474 0.00000 0.00000 0.00000 - C 3.01594 0.19168 10.81834 0.02078 -0.01032 -0.02465 254.85245 245.61956 1068.65245 0.00575 0.00000 0.00000 0.00000 - C 5.82684 0.20259 10.51310 0.01463 -0.02104 0.00485 253.69619 -7.39178 -663.26633 0.01082 0.00000 0.00000 0.00000 - C 3.71855 1.39797 10.63418 -0.02348 0.02424 0.02084 333.67087 -58.21008 173.35596 0.00513 0.00000 0.00000 0.00000 - C 5.10478 1.39810 10.51911 0.03066 0.03457 -0.00485 -254.03827 482.67165 188.03330 0.00247 0.00000 0.00000 0.00000 - C 5.52587 2.21473 -0.61421 -0.04148 0.09516 0.01137 -709.47638 -722.41141 -569.88498 -0.00552 0.00000 0.00000 0.00000 - C -0.14289 2.22688 -0.87152 -0.04719 -0.00560 0.01850 -335.45550 11.30906 452.21430 -0.00911 0.00000 0.00000 0.00000 - C 6.23065 3.52123 -0.67507 -0.01191 -0.04941 -0.00901 142.69952 739.16454 -75.29601 -0.01188 0.00000 0.00000 0.00000 - C 7.64891 3.45859 -0.76683 -0.00810 0.00646 -0.01239 -567.06360 -871.71862 -590.65102 0.00837 0.00000 0.00000 0.00000 - C 3.00431 2.64949 10.73621 0.02333 0.00571 -0.01660 222.56100 -971.84549 -488.30547 -0.01589 0.00000 0.00000 0.00000 - C 5.84239 2.65390 10.45154 -0.02148 -0.00782 0.01513 591.59375 802.72224 397.66935 -0.01652 0.00000 0.00000 0.00000 - C 3.74727 3.88497 10.68323 -0.03679 -0.01122 0.01872 879.70635 -815.17035 -1424.02918 0.00162 0.00000 0.00000 0.00000 - C 5.13667 3.89092 10.61021 0.01468 -0.01399 -0.01946 175.76204 172.80900 856.32235 0.01071 0.00000 0.00000 0.00000 - C 1.26696 -0.18145 -0.56431 -0.02925 -0.02453 -0.01122 -115.96110 25.82126 -274.58349 -0.00792 0.00000 0.00000 0.00000 - C 4.11120 -0.15401 -0.44071 -0.02514 0.00815 -0.00856 -526.10239 386.22310 988.25769 -0.00169 0.00000 0.00000 0.00000 - C 1.95591 1.03329 -0.48513 -0.01403 0.01319 -0.00968 -100.85326 -406.06757 -703.89225 0.01515 0.00000 0.00000 0.00000 - C 3.36468 1.08017 -0.42989 0.01673 -0.00942 0.00937 -0.77909 3.63862 -580.61497 0.00725 0.00000 0.00000 0.00000 - C 7.24565 0.15949 10.50424 0.04445 0.01792 0.01029 624.57355 -864.56577 242.09617 -0.01047 0.00000 0.00000 0.00000 - C 1.62074 0.19219 10.79169 -0.01835 0.03919 -0.01164 94.31009 541.57847 262.28634 0.00146 0.00000 0.00000 0.00000 - C -0.51962 1.41913 10.50887 -0.02750 -0.01704 0.00275 631.33491 -63.04871 -1236.38890 0.00019 0.00000 0.00000 0.00000 - C 0.89290 1.44605 10.65866 0.00053 -0.00876 0.00279 -267.65997 407.81479 433.43126 -0.01983 0.00000 0.00000 0.00000 - C 1.21262 2.25233 -0.62165 0.05674 0.00775 0.00739 -108.95504 251.10806 -33.78337 0.00009 0.00000 0.00000 0.00000 - C 4.06431 2.30611 -0.37373 0.03409 -0.00979 -0.02568 -3.08410 310.92226 279.27410 -0.01634 0.00000 0.00000 0.00000 - C 1.97877 3.49307 -0.47101 -0.04602 0.01345 -0.00742 -1645.48464 -227.74251 828.50081 -0.00816 0.00000 0.00000 0.00000 - C 3.37083 3.56378 -0.38004 0.02203 -0.03762 0.00152 296.01456 732.88871 19.26696 0.01140 0.00000 0.00000 0.00000 - C 7.24465 2.64184 10.46478 0.04627 -0.00109 0.01158 -89.41907 -329.72011 -559.86403 0.00853 0.00000 0.00000 0.00000 - C 1.59018 2.70184 10.68729 0.02101 -0.04670 0.00644 -794.72472 152.46996 899.47029 0.01601 0.00000 0.00000 0.00000 - C -0.50044 3.85160 10.62231 -0.03996 0.02530 -0.02444 674.34654 -44.09923 -290.77167 -0.01702 0.00000 0.00000 0.00000 - C 0.93448 3.91283 10.67327 -0.04875 -0.00892 0.00837 -304.77385 530.25807 866.80289 0.01704 0.00000 0.00000 0.00000 -32 -time= 999.000 (fs) Energy= -186.53007 (Hartree) Temperature= 432.025 (Given Temp.= 600.000) Cell_Vectors= 8.52000 0.00000 0.00000 0.00000 4.91902 0.00000 0.00000 0.00000 20.00000 - C 5.50090 -0.19793 -0.68444 0.00290 0.02077 0.01760 609.25239 -807.96102 -398.30700 -0.00123 0.00000 0.00000 0.00000 - C -0.20023 -0.21205 -0.78991 0.04251 -0.02287 0.00890 199.44917 390.35930 -467.90927 0.00090 0.00000 0.00000 0.00000 - C 6.19833 1.05581 -0.79627 0.01530 -0.05854 -0.00053 -18.59128 -293.95510 341.26572 0.01838 0.00000 0.00000 0.00000 - C 7.61824 0.96871 -0.91545 0.01055 0.05518 0.01202 245.23315 264.12452 209.46437 -0.00247 0.00000 0.00000 0.00000 - C 3.01935 0.19371 10.82801 0.01983 -0.01772 -0.02864 340.78804 202.95028 966.67478 0.00035 0.00000 0.00000 0.00000 - C 5.82999 0.20165 10.50667 0.01403 -0.01532 0.00817 314.19716 -94.38858 -643.27914 0.00617 0.00000 0.00000 0.00000 - C 3.72092 1.39839 10.63678 -0.02420 0.02050 0.02076 236.60910 42.03563 259.46531 0.01251 0.00000 0.00000 0.00000 - C 5.10351 1.40436 10.52078 0.03973 0.02904 -0.00612 -127.26304 625.59214 167.93666 -0.00078 0.00000 0.00000 0.00000 - C 5.51706 2.21144 -0.61944 -0.03360 0.09617 0.01280 -880.99402 -328.96581 -522.92506 -0.00704 0.00000 0.00000 0.00000 - C -0.14819 2.22676 -0.86623 -0.04088 -0.00683 0.01696 -530.56026 -11.85374 528.64722 -0.00654 0.00000 0.00000 0.00000 - C 6.23158 3.52658 -0.67620 -0.01475 -0.06214 -0.00997 93.45454 534.86782 -112.57432 -0.00805 0.00000 0.00000 0.00000 - C 7.64290 3.45014 -0.77325 -0.00058 0.02032 -0.01042 -600.55497 -845.01241 -641.92094 0.00685 0.00000 0.00000 0.00000 - C 3.00750 2.64001 10.73064 0.01623 0.01493 -0.01509 318.99859 -948.24486 -556.99555 -0.01637 0.00000 0.00000 0.00000 - C 5.84742 2.66160 10.45614 -0.02443 -0.01517 0.01420 502.77975 770.39241 460.19350 -0.01455 0.00000 0.00000 0.00000 - C 3.75455 3.87636 10.66976 -0.04698 -0.00419 0.02457 727.59450 -861.56671 -1346.66480 -0.00085 0.00000 0.00000 0.00000 - C 5.13903 3.89206 10.61796 0.01835 -0.01258 -0.02309 236.44960 114.98696 775.82618 0.01605 0.00000 0.00000 0.00000 - C 1.26460 -0.18221 -0.56752 -0.03269 -0.02366 -0.01087 -236.87718 -75.58448 -321.03242 -0.00309 0.00000 0.00000 0.00000 - C 4.10490 -0.14981 -0.43118 -0.01223 0.00429 -0.01361 -630.04633 419.92316 952.81459 -0.00147 0.00000 0.00000 0.00000 - C 1.95432 1.02977 -0.49257 -0.01026 0.01811 -0.00835 -158.84813 -351.51550 -743.95182 0.01239 0.00000 0.00000 0.00000 - C 3.36536 1.07982 -0.43531 0.01194 -0.00591 0.01151 68.38300 -35.29006 -541.92199 0.00781 0.00000 0.00000 0.00000 - C 7.25373 0.15159 10.50708 0.03773 0.02566 0.00646 808.34190 -790.48022 284.60495 -0.01018 0.00000 0.00000 0.00000 - C 1.62092 0.19923 10.79383 -0.01624 0.03401 -0.00989 18.42099 703.63214 214.11455 -0.00018 0.00000 0.00000 0.00000 - C -0.51444 1.41779 10.49662 -0.03342 -0.01844 0.00610 517.63140 -133.48724 -1225.05092 -0.00064 0.00000 0.00000 0.00000 - C 0.89024 1.44977 10.66310 0.00340 -0.00998 0.00163 -265.46983 371.58224 444.92393 -0.01407 0.00000 0.00000 0.00000 - C 1.21388 2.25516 -0.62169 0.04833 0.00235 0.00679 125.64853 283.14678 -3.25881 -0.00043 0.00000 0.00000 0.00000 - C 4.06569 2.30881 -0.37200 0.03038 -0.01007 -0.02740 137.84532 270.43038 173.04691 -0.01475 0.00000 0.00000 0.00000 - C 1.96041 3.49134 -0.46303 -0.02202 0.01563 -0.00822 -1835.77221 -172.12427 797.77552 -0.00946 0.00000 0.00000 0.00000 - C 3.37470 3.56956 -0.37979 0.00507 -0.04280 0.00305 387.11173 577.33713 25.49586 0.00818 0.00000 0.00000 0.00000 - C 7.24567 2.63850 10.45966 0.05031 0.00150 0.01176 101.89436 -334.21765 -512.03508 0.00561 0.00000 0.00000 0.00000 - C 1.58310 2.70143 10.69655 0.02926 -0.04204 0.00508 -707.86535 -40.62269 926.06617 0.01227 0.00000 0.00000 0.00000 - C -0.49535 3.85220 10.61839 -0.04456 0.02075 -0.02248 509.11053 60.51878 -391.85723 -0.01278 0.00000 0.00000 0.00000 - C 0.92942 3.91776 10.68228 -0.03903 -0.01099 0.00674 -506.35115 493.39069 901.36814 0.01743 0.00000 0.00000 0.00000 diff --git a/tests/openmx/H2O.dat b/tests/openmx/H2O.dat deleted file mode 100644 index 0abd5047..00000000 --- a/tests/openmx/H2O.dat +++ /dev/null @@ -1,70 +0,0 @@ -# -# File Name -# - -System.CurrrentDirectory ./ # default=./ -System.Name H2O -level.of.stdout 1 # default=1 (1-3) -level.of.fileout 1 # default=1 (0-2) - -# -# Definition of Atomic Species -# - -Species.Number 2 - - -# -# Atoms -# - -Atoms.Number 3 -Atoms.SpeciesAndCoordinates.Unit Ang # Ang|AU - -Atoms.UnitVectors.Unit Ang # Ang|AU - - -# -# SCF or Electronic System -# - -scf.XcType GGA-PBE # LDA|LSDA-CA|LSDA-PW|GGA-PBE -scf.SpinPolarization off # On|Off|NC -scf.ElectronicTemperature 100.0 # default=300 (K) -scf.energycutoff 180.0 # default=150 (Ry) -scf.maxIter 60 # default=40 -scf.EigenvalueSolver cluster # DC|GDC|Cluster|Band -scf.Kgrid 1 1 1 # means 4x4x4 -scf.Mixing.Type rmm-diis # Simple|Rmm-Diis|Gr-Pulay|Kerker|Rmm-Diisk -scf.Init.Mixing.Weight 0.10 # default=0.30 -scf.Min.Mixing.Weight 0.001 # default=0.001 -scf.Max.Mixing.Weight 0.400 # default=0.40 -scf.Mixing.History 7 # default=5 -scf.Mixing.StartPulay 5 # default=6 -scf.criterion 1.0e-11 # default=1.0e-6 (Hartree) - -# -# MD or Geometry Optimization -# - -MD.Type NVT_NH # Nomd|Opt|NVE|NVT_VS|NVT_NH -MD.maxIter 200 # default=1 -MD.TimeStep 1.0 # default=0.5 (fs) -NH.Mass.HeatBath 30.0 # default = 20.0 - - \ No newline at end of file diff --git a/tests/openmx/H2O.md b/tests/openmx/H2O.md deleted file mode 100644 index db4ed75f..00000000 --- a/tests/openmx/H2O.md +++ /dev/null @@ -1,1000 +0,0 @@ -3 -time= 0.000 (fs) Energy= -17.47675 (Hartree) Temperature= 300.000 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.00000 0.00000 0.00000 0.00000 -0.01408 -0.00000 247.57583 -136.47227 254.52691 -0.40560 0.00000 0.00000 0.00000 - H 0.75700 0.58600 0.00000 0.00910 0.00742 0.00000 -1030.37094 1082.67687 -1954.13982 0.20280 0.00000 0.00000 0.00000 - H -0.75700 0.58600 0.00000 -0.00910 0.00742 -0.00000 -2898.83720 1083.23715 -2085.38695 0.20280 0.00000 0.00000 0.00000 -3 -time= 1.000 (fs) Energy= -17.47641 (Hartree) Temperature= 325.151 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.00248 -0.00159 0.00255 -0.02584 0.00527 -0.00057 247.57583 -158.70421 254.52691 -0.39387 0.00000 0.00000 0.00000 - H 0.74894 0.59859 -0.01954 0.00862 0.00775 -0.00023 -806.49834 1259.09537 -1954.13982 0.20758 0.00000 0.00000 0.00000 - H -0.78823 0.59860 -0.02085 0.01718 -0.01222 0.00057 -3122.70981 1259.65565 -2085.38695 0.18629 0.00000 0.00000 0.00000 -3 -time= 2.000 (fs) Energy= -17.47505 (Hartree) Temperature= 1016.019 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.01444 -0.01050 0.01765 -0.03457 0.02055 -0.00275 1196.15228 -891.45314 1510.89184 -0.38483 0.00000 0.00000 0.00000 - H 0.75541 0.60738 -0.02658 0.00284 0.00328 -0.00019 647.29995 879.32546 -703.61321 0.20718 0.00000 0.00000 0.00000 - H -0.80071 0.59756 -0.02881 0.03195 -0.02299 0.00186 -1247.83486 -103.17427 -795.91770 0.17765 0.00000 0.00000 0.00000 -3 -time= 3.000 (fs) Energy= -17.47462 (Hartree) Temperature= 687.753 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.02067 -0.01684 0.03246 -0.02912 0.02905 -0.00469 623.41820 -633.88607 1480.37759 -0.38038 0.00000 0.00000 0.00000 - H 0.75859 0.61959 -0.03375 -0.00442 -0.00359 0.00036 318.64202 1220.49076 -717.06273 0.20296 0.00000 0.00000 0.00000 - H -0.80214 0.58702 -0.03589 0.03402 -0.02481 0.00285 -143.10018 -1054.12825 -708.15574 0.17743 0.00000 0.00000 0.00000 -3 -time= 4.000 (fs) Energy= -17.47557 (Hartree) Temperature= 538.528 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.02108 -0.01851 0.04661 -0.01383 0.02847 -0.00512 41.06128 -166.71831 1415.29473 -0.38261 0.00000 0.00000 0.00000 - H 0.75461 0.63368 -0.04100 -0.00921 -0.00954 0.00126 -398.10040 1409.26974 -724.87709 0.19755 0.00000 0.00000 0.00000 - H -0.79181 0.56795 -0.04183 0.02372 -0.01843 0.00273 1032.40281 -1907.58592 -593.56715 0.18506 0.00000 0.00000 0.00000 -3 -time= 5.000 (fs) Energy= -17.47649 (Hartree) Temperature= 607.497 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.01773 -0.01491 0.05991 0.00884 0.01684 -0.00295 -335.39373 359.94547 1330.29362 -0.39291 0.00000 0.00000 0.00000 - H 0.74267 0.64737 -0.04812 -0.00935 -0.01224 0.00204 -1194.60820 1369.00679 -712.18095 0.19308 0.00000 0.00000 0.00000 - H -0.77327 0.54413 -0.04692 0.00108 -0.00420 0.00065 1854.28332 -2381.67810 -508.83097 0.19983 0.00000 0.00000 0.00000 -3 -time= 6.000 (fs) Energy= -17.47577 (Hartree) Temperature= 668.001 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.01423 -0.00734 0.07252 0.03314 -0.00280 0.00223 -349.68399 756.76192 1261.15201 -0.40893 0.00000 0.00000 0.00000 - H 0.72563 0.65841 -0.05477 -0.00463 -0.01057 0.00217 -1703.68677 1103.83701 -664.87363 0.19150 0.00000 0.00000 0.00000 - H -0.75473 0.52167 -0.05222 -0.02814 0.01371 -0.00346 1853.98211 -2245.99175 -530.25684 0.21743 0.00000 0.00000 0.00000 -3 -time= 7.000 (fs) Energy= -17.47469 (Hartree) Temperature= 584.613 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.01496 0.00118 0.08510 0.04179 -0.01801 0.00729 72.98892 852.29602 1257.59620 -0.42109 0.00000 0.00000 0.00000 - H 0.70948 0.66523 -0.06056 0.00336 -0.00472 0.00126 -1614.88245 682.31562 -579.62446 0.19479 0.00000 0.00000 0.00000 - H -0.74693 0.50700 -0.05944 -0.04503 0.02293 -0.00686 780.39635 -1467.41559 -722.08905 0.22630 0.00000 0.00000 0.00000 -3 -time= 8.000 (fs) Energy= -17.47559 (Hartree) Temperature= 641.467 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.02272 0.00752 0.09852 0.02188 -0.01741 0.00746 775.88650 633.52294 1342.22608 -0.42009 0.00000 0.00000 0.00000 - H 0.70074 0.66808 -0.06534 0.01121 0.00300 -0.00051 -874.63422 284.66847 -477.91408 0.20234 0.00000 0.00000 0.00000 - H -0.75557 0.50198 -0.06964 -0.03323 0.01452 -0.00535 -864.19213 -501.26117 -1019.47412 0.21775 0.00000 0.00000 0.00000 -3 -time= 9.000 (fs) Energy= -17.47661 (Hartree) Temperature= 934.033 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03602 0.01057 0.11318 -0.01048 -0.00593 0.00250 1330.44550 305.48470 1465.28071 -0.40909 0.00000 0.00000 0.00000 - H 0.70243 0.66965 -0.06958 0.01452 0.00812 -0.00209 169.23011 157.35224 -423.27599 0.20956 0.00000 0.00000 0.00000 - H -0.77562 0.50138 -0.08165 -0.00432 -0.00224 0.00042 -2005.37309 -60.35345 -1201.67731 0.19954 0.00000 0.00000 0.00000 -3 -time= 10.000 (fs) Energy= -17.47597 (Hartree) Temperature= 1013.746 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.04985 0.01164 0.12856 -0.03191 0.00736 -0.00423 1382.98540 107.16825 1538.16501 -0.39608 0.00000 0.00000 0.00000 - H 0.71218 0.67343 -0.07426 0.01092 0.00713 -0.00217 975.46266 377.93644 -468.42789 0.21162 0.00000 0.00000 0.00000 - H -0.79681 0.49789 -0.09286 0.02093 -0.01478 0.00628 -2118.97216 -348.67943 -1121.12395 0.18445 0.00000 0.00000 0.00000 -3 -time= 11.000 (fs) Energy= -17.47488 (Hartree) Temperature= 765.346 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.05941 0.01306 0.14361 -0.03669 0.01821 -0.01039 955.60520 141.65727 1504.86218 -0.38549 0.00000 0.00000 0.00000 - H 0.72404 0.68087 -0.08012 0.00248 0.00093 -0.00044 1185.87747 743.73201 -586.45251 0.20787 0.00000 0.00000 0.00000 - H -0.81087 0.48732 -0.10108 0.03418 -0.01958 0.00983 -1406.01584 -1057.28053 -821.80989 0.17762 0.00000 0.00000 0.00000 -3 -time= 12.000 (fs) Energy= -17.47484 (Hartree) Temperature= 524.474 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06254 0.01702 0.15719 -0.02853 0.02337 -0.01382 313.20966 395.63554 1358.79555 -0.37998 0.00000 0.00000 0.00000 - H 0.73183 0.69078 -0.08711 -0.00621 -0.00641 0.00211 778.51266 991.27778 -698.36142 0.20115 0.00000 0.00000 0.00000 - H -0.81333 0.46922 -0.10537 0.03464 -0.01769 0.01022 -245.67223 -1810.37368 -428.43663 0.17883 0.00000 0.00000 0.00000 -3 -time= 13.000 (fs) Energy= -17.47590 (Hartree) Temperature= 530.762 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.05979 0.02490 0.16852 -0.01066 0.02060 -0.01216 -275.29481 788.51892 1132.97697 -0.38169 0.00000 0.00000 0.00000 - H 0.73155 0.70084 -0.09457 -0.01146 -0.01122 0.00417 -27.17737 1005.48221 -746.47029 0.19451 0.00000 0.00000 0.00000 - H -0.80373 0.44583 -0.10616 0.02209 -0.01019 0.00671 959.62377 -2338.65565 -79.19060 0.18717 0.00000 0.00000 0.00000 -3 -time= 14.000 (fs) Energy= -17.47658 (Hartree) Temperature= 704.234 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.05372 0.03680 0.17752 0.01451 0.00923 -0.00427 -606.70455 1190.25317 899.98771 -0.39142 0.00000 0.00000 0.00000 - H 0.72266 0.70888 -0.10166 -0.01159 -0.01158 0.00472 -889.25089 803.93430 -709.27833 0.19004 0.00000 0.00000 0.00000 - H -0.78632 0.42108 -0.10536 -0.00293 0.00165 -0.00126 1741.54307 -2475.46118 79.92523 0.20138 0.00000 0.00000 0.00000 -3 -time= 15.000 (fs) Energy= -17.47569 (Hartree) Temperature= 763.396 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.04843 0.05127 0.18515 0.03827 -0.00663 0.00785 -529.42379 1446.13517 763.10235 -0.40544 0.00000 0.00000 0.00000 - H 0.70842 0.71363 -0.10748 -0.00652 -0.00699 0.00310 -1424.59269 474.98372 -581.50906 0.18955 0.00000 0.00000 0.00000 - H -0.77012 0.39968 -0.10625 -0.03158 0.01332 -0.01133 1619.30194 -2139.32940 -89.43873 0.21589 0.00000 0.00000 0.00000 -3 -time= 16.000 (fs) Energy= -17.47500 (Hartree) Temperature= 648.221 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.04838 0.06568 0.19330 0.04033 -0.01782 0.01662 -5.22617 1441.13736 814.36303 -0.41386 0.00000 0.00000 0.00000 - H 0.69505 0.71520 -0.11138 0.00210 0.00159 -0.00069 -1337.06747 156.91649 -389.61477 0.19439 0.00000 0.00000 0.00000 - H -0.76551 0.38521 -0.11234 -0.04237 0.01643 -0.01592 460.97771 -1447.46852 -608.58976 0.21947 0.00000 0.00000 0.00000 -3 -time= 17.000 (fs) Energy= -17.47596 (Hartree) Temperature= 698.307 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.05558 0.07759 0.20379 0.01406 -0.01920 0.01565 719.98627 1191.46924 1049.48331 -0.41035 0.00000 0.00000 0.00000 - H 0.68877 0.71563 -0.11371 0.01025 0.01052 -0.00531 -627.16978 43.95061 -233.53285 0.20267 0.00000 0.00000 0.00000 - H -0.77574 0.37698 -0.12433 -0.02435 0.00914 -0.00992 -1022.54606 -822.95378 -1199.22680 0.20768 0.00000 0.00000 0.00000 -3 -time= 18.000 (fs) Energy= -17.47648 (Hartree) Temperature= 908.557 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06733 0.08599 0.21716 -0.01809 -0.01312 0.00739 1175.17281 840.19359 1337.12358 -0.39964 0.00000 0.00000 0.00000 - H 0.69173 0.71831 -0.11625 0.01256 0.01420 -0.00783 295.96656 267.86487 -254.05962 0.20884 0.00000 0.00000 0.00000 - H -0.79370 0.37036 -0.13874 0.00527 -0.00043 0.00122 -1795.71842 -661.67429 -1440.80626 0.19080 0.00000 0.00000 0.00000 -3 -time= 19.000 (fs) Energy= -17.47574 (Hartree) Temperature= 894.327 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.07815 0.09143 0.23240 -0.03483 -0.00260 -0.00321 1082.23864 543.99085 1523.88509 -0.38824 0.00000 0.00000 0.00000 - H 0.70058 0.72534 -0.12102 0.00702 0.00978 -0.00610 884.76699 702.68474 -476.61826 0.20881 0.00000 0.00000 0.00000 - H -0.80921 0.36097 -0.15086 0.02742 -0.00629 0.01020 -1551.83719 -939.08669 -1211.68225 0.17944 0.00000 0.00000 0.00000 -3 -time= 20.000 (fs) Energy= -17.47502 (Hartree) Temperature= 672.812 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.08380 0.09551 0.24771 -0.03412 0.00872 -0.01283 565.29515 407.42692 1530.50104 -0.37981 0.00000 0.00000 0.00000 - H 0.70885 0.73573 -0.12861 -0.00258 0.00039 -0.00105 827.26418 1039.40454 -759.45471 0.20346 0.00000 0.00000 0.00000 - H -0.81514 0.34717 -0.15776 0.03635 -0.00794 0.01438 -592.29075 -1380.00891 -690.14125 0.17634 0.00000 0.00000 0.00000 -3 -time= 21.000 (fs) Energy= -17.47528 (Hartree) Temperature= 515.052 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.08312 0.10023 0.26124 -0.02207 0.01601 -0.01789 -68.24910 471.78577 1353.60674 -0.37711 0.00000 0.00000 0.00000 - H 0.71062 0.74647 -0.13801 -0.01061 -0.00846 0.00445 176.28492 1073.58172 -939.94420 0.19642 0.00000 0.00000 0.00000 - H -0.80837 0.32980 -0.15890 0.03219 -0.00641 0.01336 676.22552 -1737.48010 -113.93688 0.18069 0.00000 0.00000 0.00000 -3 -time= 22.000 (fs) Energy= -17.47624 (Hartree) Temperature= 532.002 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.07750 0.10722 0.27177 -0.00198 0.01673 -0.01518 -562.16876 699.59065 1053.16429 -0.38238 0.00000 0.00000 0.00000 - H 0.70298 0.75462 -0.14750 -0.01367 -0.01315 0.00807 -764.06364 814.99381 -949.22080 0.19077 0.00000 0.00000 0.00000 - H -0.79006 0.31105 -0.15582 0.01528 -0.00265 0.00657 1831.41062 -1875.12942 307.92750 0.19161 0.00000 0.00000 0.00000 -3 -time= 23.000 (fs) Energy= -17.47649 (Hartree) Temperature= 613.710 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.07005 0.11712 0.27926 0.02217 0.01090 -0.00381 -745.04684 989.78260 748.23332 -0.39558 0.00000 0.00000 0.00000 - H 0.68694 0.75855 -0.15539 -0.01082 -0.01230 0.00851 -1604.11305 393.33347 -788.20866 0.18856 0.00000 0.00000 0.00000 - H -0.76614 0.29343 -0.15196 -0.01156 0.00190 -0.00551 2391.96307 -1761.90523 386.00717 0.20701 0.00000 0.00000 0.00000 -3 -time= 24.000 (fs) Energy= -17.47561 (Hartree) Temperature= 586.405 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06490 0.12934 0.28516 0.03835 0.00148 0.01093 -515.07215 1222.50648 590.11702 -0.41114 0.00000 0.00000 0.00000 - H 0.66730 0.75842 -0.16032 -0.00270 -0.00595 0.00515 -1963.50602 -13.69367 -493.18643 0.19158 0.00000 0.00000 0.00000 - H -0.74649 0.27887 -0.15211 -0.03576 0.00444 -0.01719 1965.56821 -1456.27913 -15.33228 0.21956 0.00000 0.00000 0.00000 -3 -time= 25.000 (fs) Energy= -17.47542 (Hartree) Temperature= 534.473 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06560 0.14245 0.29195 0.03000 -0.00717 0.01836 70.02605 1310.64935 679.56239 -0.41896 0.00000 0.00000 0.00000 - H 0.65114 0.75630 -0.16191 0.00797 0.00387 -0.00130 -1616.35938 -211.53045 -159.38649 0.19997 0.00000 0.00000 0.00000 - H -0.73988 0.26753 -0.15992 -0.03816 0.00276 -0.01816 661.00708 -1133.47647 -780.77956 0.21899 0.00000 0.00000 0.00000 -3 -time= 26.000 (fs) Energy= -17.47620 (Hartree) Temperature= 678.240 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.07244 0.15482 0.30156 0.00114 -0.01189 0.01329 684.30091 1236.48701 960.90816 -0.41510 0.00000 0.00000 0.00000 - H 0.64426 0.75577 -0.16166 0.01596 0.01213 -0.00757 -687.40388 -53.18412 25.00069 0.20969 0.00000 0.00000 0.00000 - H -0.74678 0.25731 -0.17410 -0.01727 -0.00103 -0.00658 -690.28056 -1022.10843 -1417.90959 0.20541 0.00000 0.00000 0.00000 -3 -time= 27.000 (fs) Energy= -17.47626 (Hartree) Temperature= 819.792 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.08165 0.16530 0.31397 -0.02491 -0.01078 0.00085 920.49196 1048.23743 1241.05419 -0.40447 0.00000 0.00000 0.00000 - H 0.64768 0.75990 -0.16252 0.01606 0.01310 -0.00894 342.03655 412.76235 -85.97512 0.21430 0.00000 0.00000 0.00000 - H -0.75968 0.24538 -0.18878 0.00858 -0.00325 0.00796 -1290.06457 -1192.85999 -1468.29301 0.19017 0.00000 0.00000 0.00000 -3 -time= 28.000 (fs) Energy= -17.47557 (Hartree) Temperature= 709.658 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.08820 0.17368 0.32740 -0.03414 -0.00389 -0.01325 655.61055 838.21550 1343.10307 -0.39279 0.00000 0.00000 0.00000 - H 0.65719 0.76888 -0.16663 0.00824 0.00610 -0.00394 950.42192 898.05531 -410.98473 0.21136 0.00000 0.00000 0.00000 - H -0.77001 0.23043 -0.19831 0.02582 -0.00324 0.01772 -1033.50556 -1494.75249 -952.77174 0.18143 0.00000 0.00000 0.00000 -3 -time= 29.000 (fs) Energy= -17.47509 (Hartree) Temperature= 490.275 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.08915 0.18081 0.33934 -0.02903 0.00483 -0.02385 95.32973 712.75738 1193.83677 -0.38422 0.00000 0.00000 0.00000 - H 0.66617 0.77986 -0.17367 -0.00219 -0.00383 0.00400 897.85463 1098.60389 -704.33830 0.20382 0.00000 0.00000 0.00000 - H -0.77208 0.21314 -0.20011 0.03125 -0.00212 0.02070 -206.44305 -1729.57405 -179.90144 0.18040 0.00000 0.00000 0.00000 -3 -time= 30.000 (fs) Energy= -17.47542 (Hartree) Temperature= 386.337 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.08439 0.18815 0.34756 -0.01520 0.01153 -0.02657 -476.13672 734.73612 822.07802 -0.38177 0.00000 0.00000 0.00000 - H 0.66917 0.78918 -0.18169 -0.00995 -0.01135 0.01056 300.56516 931.57510 -801.65414 0.19584 0.00000 0.00000 0.00000 - H -0.76363 0.19527 -0.19475 0.02513 -0.00099 0.01686 845.28276 -1786.29881 536.20996 0.18593 0.00000 0.00000 0.00000 -3 -time= 31.000 (fs) Energy= -17.47620 (Hartree) Temperature= 456.162 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.07584 0.19709 0.35099 0.00427 0.01437 -0.01882 -855.34205 893.66743 343.07415 -0.38704 0.00000 0.00000 0.00000 - H 0.66391 0.79427 -0.18848 -0.01249 -0.01389 0.01326 -526.29549 509.17728 -678.91501 0.19022 0.00000 0.00000 0.00000 - H -0.74631 0.17853 -0.18519 0.00806 -0.00074 0.00629 1732.03208 -1674.97094 955.25872 0.19683 0.00000 0.00000 0.00000 -3 -time= 32.000 (fs) Energy= -17.47630 (Hartree) Temperature= 571.356 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06667 0.20839 0.35031 0.02487 0.01334 -0.00168 -916.57011 1129.62047 -68.66732 -0.39903 0.00000 0.00000 0.00000 - H 0.65178 0.79455 -0.19233 -0.00924 -0.01080 0.01110 -1213.30554 28.01315 -384.48052 0.18886 0.00000 0.00000 0.00000 - H -0.72600 0.16361 -0.17627 -0.01574 -0.00211 -0.00877 2030.22680 -1491.04716 892.73036 0.21017 0.00000 0.00000 0.00000 -3 -time= 33.000 (fs) Energy= -17.47572 (Hartree) Temperature= 575.914 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06059 0.22208 0.34797 0.03386 0.00812 0.01668 -608.17051 1369.74803 -233.34834 -0.41169 0.00000 0.00000 0.00000 - H 0.63748 0.79157 -0.19240 -0.00091 -0.00265 0.00399 -1429.81589 -297.89311 -7.21408 0.19326 0.00000 0.00000 0.00000 - H -0.71137 0.14985 -0.17342 -0.03302 -0.00449 -0.02010 1463.48369 -1376.18681 284.25206 0.21843 0.00000 0.00000 0.00000 -3 -time= 34.000 (fs) Energy= -17.47585 (Hartree) Temperature= 558.083 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06009 0.23748 0.34728 0.01968 -0.00162 0.02492 -50.02538 1539.73344 -69.03398 -0.41658 0.00000 0.00000 0.00000 - H 0.62736 0.78876 -0.18950 0.00953 0.00779 -0.00616 -1011.45057 -280.80433 289.98025 0.20261 0.00000 0.00000 0.00000 - H -0.70857 0.13547 -0.17944 -0.02925 -0.00510 -0.01808 279.98404 -1438.61628 -601.25103 0.21397 0.00000 0.00000 0.00000 -3 -time= 35.000 (fs) Energy= -17.47640 (Hartree) Temperature= 645.410 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06428 0.25310 0.35050 -0.00786 -0.01211 0.01982 418.91822 1562.02154 321.23824 -0.41135 0.00000 0.00000 0.00000 - H 0.62610 0.79007 -0.18662 0.01608 0.01473 -0.01402 -125.89052 130.45979 287.57297 0.21153 0.00000 0.00000 0.00000 - H -0.71604 0.11900 -0.19122 -0.00825 -0.00202 -0.00494 -747.22085 -1646.86739 -1178.35009 0.19981 0.00000 0.00000 0.00000 -3 -time= 36.000 (fs) Energy= -17.47635 (Hartree) Temperature= 668.392 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06909 0.26709 0.35764 -0.02670 -0.01615 0.00599 480.36460 1398.82704 714.58034 -0.39982 0.00000 0.00000 0.00000 - H 0.63364 0.79739 -0.18742 0.01339 0.01299 -0.01383 753.38770 731.79380 -79.64148 0.21336 0.00000 0.00000 0.00000 - H -0.72657 0.10053 -0.20207 0.01360 0.00298 0.00868 -1052.73512 -1846.69541 -1085.56171 0.18646 0.00000 0.00000 0.00000 -3 -time= 37.000 (fs) Energy= -17.47588 (Hartree) Temperature= 546.606 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.07038 0.27827 0.36681 -0.02914 -0.01203 -0.00996 129.00311 1118.00663 916.44665 -0.38731 0.00000 0.00000 0.00000 - H 0.64497 0.80885 -0.19319 0.00304 0.00403 -0.00587 1132.75640 1146.74895 -577.61149 0.20730 0.00000 0.00000 0.00000 - H -0.73301 0.08160 -0.20678 0.02643 0.00722 0.01655 -643.69885 -1893.68584 -470.61523 0.18000 0.00000 0.00000 0.00000 -3 -time= 38.000 (fs) Energy= -17.47557 (Hartree) Temperature= 419.886 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.06649 0.28684 0.37521 -0.01992 -0.00402 -0.02117 -388.71263 857.45839 840.68386 -0.37895 0.00000 0.00000 0.00000 - H 0.65334 0.82018 -0.20224 -0.00829 -0.00598 0.00420 837.42698 1132.14999 -904.15379 0.19813 0.00000 0.00000 0.00000 - H -0.73075 0.06441 -0.20379 0.02837 0.00896 0.01750 225.78565 -1718.07254 298.76735 0.18082 0.00000 0.00000 0.00000 -3 -time= 39.000 (fs) Energy= -17.47588 (Hartree) Temperature= 388.781 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.05829 0.29404 0.38047 -0.00471 0.00409 -0.02261 -820.07651 719.11699 525.58788 -0.37815 0.00000 0.00000 0.00000 - H 0.65379 0.82744 -0.21160 -0.01533 -0.01232 0.01140 45.37692 726.31143 -936.91541 0.19041 0.00000 0.00000 0.00000 - H -0.71839 0.05081 -0.19476 0.01994 0.00716 0.01167 1235.27503 -1360.74045 903.67948 0.18774 0.00000 0.00000 0.00000 -3 -time= 40.000 (fs) Energy= -17.47641 (Hartree) Temperature= 437.985 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.04816 0.30134 0.38161 0.01305 0.01086 -0.01288 -1012.60392 730.58939 114.13217 -0.38589 0.00000 0.00000 0.00000 - H 0.64488 0.82882 -0.21872 -0.01605 -0.01326 0.01354 -891.20296 138.37156 -711.05630 0.18653 0.00000 0.00000 0.00000 - H -0.69828 0.04109 -0.18354 0.00268 0.00139 -0.00022 2011.68913 -971.47088 1121.97808 0.19935 0.00000 0.00000 0.00000 -3 -time= 41.000 (fs) Energy= -17.47632 (Hartree) Temperature= 462.996 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03920 0.31010 0.37962 0.02738 0.01455 0.00488 -896.07540 875.69902 -199.39682 -0.39956 0.00000 0.00000 0.00000 - H 0.62891 0.82505 -0.22191 -0.01025 -0.00865 0.00986 -1596.79980 -377.07515 -319.37065 0.18795 0.00000 0.00000 0.00000 - H -0.67638 0.03352 -0.17534 -0.01744 -0.00685 -0.01420 2189.49173 -756.90043 819.25422 0.21161 0.00000 0.00000 0.00000 -3 -time= 42.000 (fs) Energy= -17.47595 (Hartree) Temperature= 420.324 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03428 0.32119 0.37716 0.02685 0.01153 0.02097 -492.17604 1109.54870 -245.87923 -0.41204 0.00000 0.00000 0.00000 - H 0.61125 0.81922 -0.22096 0.00076 0.00042 0.00075 -1766.31121 -582.67956 94.84730 0.19540 0.00000 0.00000 0.00000 - H -0.66014 0.02483 -0.17492 -0.02787 -0.01244 -0.02106 1624.61856 -869.76842 42.59429 0.21665 0.00000 0.00000 0.00000 -3 -time= 43.000 (fs) Energy= -17.47613 (Hartree) Temperature= 442.092 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03438 0.33454 0.37730 0.00748 0.00048 0.02540 10.17201 1334.56498 14.36034 -0.41632 0.00000 0.00000 0.00000 - H 0.59834 0.81577 -0.21783 0.01268 0.01032 -0.01042 -1291.00394 -345.67826 313.10348 0.20647 0.00000 0.00000 0.00000 - H -0.65354 0.01224 -0.18298 -0.02046 -0.01030 -0.01435 659.47482 -1258.62793 -806.02702 0.20985 0.00000 0.00000 0.00000 -3 -time= 44.000 (fs) Energy= -17.47640 (Hartree) Temperature= 544.504 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03734 0.34865 0.38171 -0.01612 -0.01189 0.01663 295.66934 1411.07536 440.92442 -0.41141 0.00000 0.00000 0.00000 - H 0.59446 0.81823 -0.21645 0.01830 0.01496 -0.01648 -388.20556 246.47233 138.34714 0.21441 0.00000 0.00000 0.00000 - H -0.65436 -0.00441 -0.19458 -0.00270 -0.00197 0.00024 -82.21169 -1664.72165 -1160.29450 0.19700 0.00000 0.00000 0.00000 -3 -time= 45.000 (fs) Energy= -17.47634 (Hartree) Temperature= 558.113 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03913 0.36131 0.38974 -0.02688 -0.01661 -0.00077 179.40808 1265.69880 803.21329 -0.40076 0.00000 0.00000 0.00000 - H 0.59903 0.82690 -0.22004 0.01346 0.01089 -0.01221 457.05197 867.04331 -359.40681 0.21373 0.00000 0.00000 0.00000 - H -0.65705 -0.02291 -0.20282 0.01294 0.00675 0.01290 -268.71105 -1850.08275 -824.32489 0.18703 0.00000 0.00000 0.00000 -3 -time= 46.000 (fs) Energy= -17.47605 (Hartree) Temperature= 468.565 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03684 0.37107 0.39885 -0.02338 -0.01287 -0.01876 -229.18708 976.22511 910.82235 -0.38986 0.00000 0.00000 0.00000 - H 0.60697 0.83841 -0.22836 0.00215 0.00159 -0.00083 793.88303 1150.58481 -831.55886 0.20614 0.00000 0.00000 0.00000 - H -0.65654 -0.04027 -0.20345 0.02070 0.01200 0.01908 51.60956 -1735.82840 -62.15780 0.18372 0.00000 0.00000 0.00000 -3 -time= 47.000 (fs) Energy= -17.47587 (Hartree) Temperature= 373.575 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.03007 0.37802 0.40581 -0.01181 -0.00495 -0.02947 -677.01628 695.53128 695.52499 -0.38387 0.00000 0.00000 0.00000 - H 0.61216 0.84815 -0.23836 -0.00841 -0.00690 0.01039 518.82164 974.21652 -1000.38569 0.19708 0.00000 0.00000 0.00000 - H -0.64960 -0.05394 -0.19611 0.01981 0.01236 0.01824 693.39015 -1367.39097 733.59584 0.18679 0.00000 0.00000 0.00000 -3 -time= 48.000 (fs) Energy= -17.47615 (Hartree) Temperature= 344.573 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.02037 0.38335 0.40815 0.00264 0.00423 -0.02860 -969.50092 532.69581 234.14716 -0.38542 0.00000 0.00000 0.00000 - H 0.61058 0.85293 -0.24665 -0.01394 -0.01118 0.01680 -157.25370 477.85720 -828.80399 0.19039 0.00000 0.00000 0.00000 - H -0.63564 -0.06286 -0.18343 0.01096 0.00728 0.01087 1396.07843 -892.38606 1267.91611 0.19504 0.00000 0.00000 0.00000 -3 -time= 49.000 (fs) Energy= -17.47653 (Hartree) Temperature= 388.068 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.01021 0.38866 0.40522 0.01657 0.01324 -0.01638 -1016.77041 531.16205 -292.42917 -0.39427 0.00000 0.00000 0.00000 - H 0.60159 0.85205 -0.25083 -0.01317 -0.01038 0.01679 -899.52356 -88.20443 -417.81686 0.18793 0.00000 0.00000 0.00000 - H -0.61711 -0.06824 -0.16980 -0.00363 -0.00277 -0.00143 1852.84383 -537.96090 1362.79169 0.20635 0.00000 0.00000 0.00000 -3 -time= 50.000 (fs) Energy= -17.47645 (Hartree) Temperature= 428.462 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O 0.00215 0.39563 0.39848 0.02375 0.01837 0.00240 -805.49524 696.79906 -674.74489 -0.40679 0.00000 0.00000 0.00000 - H 0.58777 0.84740 -0.24994 -0.00617 -0.00474 0.01004 -1381.37787 -464.87664 88.77771 0.19106 0.00000 0.00000 0.00000 - H -0.59908 -0.07361 -0.16025 -0.01764 -0.01385 -0.01340 1802.90938 -536.54235 955.77682 0.21573 0.00000 0.00000 0.00000 -3 -time= 51.000 (fs) Energy= -17.47627 (Hartree) Temperature= 431.503 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.00200 0.40548 0.39089 0.01635 0.01311 0.01823 -415.27971 985.13350 -758.95105 -0.41622 0.00000 0.00000 0.00000 - H 0.57419 0.84293 -0.24500 0.00529 0.00419 -0.00214 -1357.97838 -446.97033 493.33456 0.19983 0.00000 0.00000 0.00000 - H -0.58683 -0.08324 -0.15822 -0.02167 -0.01809 -0.01680 1225.03833 -963.47565 202.88424 0.21639 0.00000 0.00000 0.00000 -3 -time= 52.000 (fs) Energy= -17.47636 (Hartree) Temperature= 449.384 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.00255 0.41804 0.38557 -0.00324 -0.00217 0.02334 -55.03373 1255.33014 -531.61996 -0.41716 0.00000 0.00000 0.00000 - H 0.56643 0.84311 -0.23946 0.01594 0.01220 -0.01444 -776.82425 18.19176 554.93094 0.21019 0.00000 0.00000 0.00000 - H -0.58229 -0.09906 -0.16271 -0.01279 -0.01133 -0.00918 454.63779 -1581.93617 -449.16148 0.20696 0.00000 0.00000 0.00000 -3 -time= 53.000 (fs) Energy= -17.47646 (Hartree) Temperature= 444.099 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.00220 0.43126 0.38422 -0.01967 -0.01620 0.01604 35.48673 1322.20243 -134.58877 -0.40920 0.00000 0.00000 0.00000 - H 0.56757 0.85035 -0.23782 0.01821 0.01363 -0.01857 114.09363 724.27709 164.01490 0.21473 0.00000 0.00000 0.00000 - H -0.58304 -0.11913 -0.16841 0.00145 0.00136 0.00254 -75.41919 -2006.41520 -569.93352 0.19447 0.00000 0.00000 0.00000 -3 -time= 54.000 (fs) Energy= -17.47647 (Hartree) Temperature= 377.868 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.00419 0.44249 0.38638 -0.02237 -0.02027 0.00044 -199.21824 1123.34255 216.09585 -0.39631 0.00000 0.00000 0.00000 - H 0.57587 0.86304 -0.24228 0.00981 0.00711 -0.01145 829.83437 1268.38378 -446.91270 0.21004 0.00000 0.00000 0.00000 - H -0.58481 -0.13940 -0.16980 0.01257 0.01241 0.01108 -177.04101 -2027.33274 -139.02129 0.18627 0.00000 0.00000 0.00000 -3 -time= 55.000 (fs) Energy= -17.47625 (Hartree) Temperature= 314.414 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.01003 0.45024 0.38978 -0.01392 -0.01536 -0.01473 -584.58860 775.26836 339.38701 -0.38468 0.00000 0.00000 0.00000 - H 0.58566 0.87644 -0.25106 -0.00312 -0.00255 0.00089 979.72432 1340.14136 -877.32671 0.20012 0.00000 0.00000 0.00000 - H -0.58360 -0.15594 -0.16451 0.01717 0.01773 0.01387 120.89778 -1653.69809 528.38744 0.18456 0.00000 0.00000 0.00000 -3 -time= 56.000 (fs) Energy= -17.47605 (Hartree) Temperature= 285.639 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.01899 0.45474 0.39159 -0.00128 -0.00599 -0.02196 -895.71720 450.06588 180.88677 -0.37916 0.00000 0.00000 0.00000 - H 0.59103 0.88577 -0.26037 -0.01336 -0.01001 0.01104 536.35397 932.90419 -931.68979 0.19070 0.00000 0.00000 0.00000 - H -0.57679 -0.16624 -0.15361 0.01502 0.01604 0.01098 681.32427 -1030.14070 1090.67897 0.18846 0.00000 0.00000 0.00000 -3 -time= 57.000 (fs) Energy= -17.47624 (Hartree) Temperature= 292.778 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.02904 0.45739 0.38991 0.01087 0.00558 -0.01850 -1005.04373 264.11696 -167.81752 -0.38152 0.00000 0.00000 0.00000 - H 0.58856 0.88846 -0.26697 -0.01742 -0.01281 0.01545 -246.92909 268.95821 -659.23232 0.18504 0.00000 0.00000 0.00000 - H -0.56395 -0.17019 -0.14027 0.00704 0.00743 0.00328 1284.44155 -394.68020 1334.01263 0.19647 0.00000 0.00000 0.00000 -3 -time= 58.000 (fs) Energy= -17.47651 (Hartree) Temperature= 317.819 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.03793 0.46012 0.38460 0.01917 0.01651 -0.00577 -888.47296 273.97089 -530.61968 -0.39080 0.00000 0.00000 0.00000 - H 0.57822 0.88478 -0.26903 -0.01445 -0.01046 0.01315 -1033.26078 -367.78800 -206.35993 0.18476 0.00000 0.00000 0.00000 - H -0.54720 -0.17052 -0.12861 -0.00412 -0.00579 -0.00691 1674.83999 -33.30835 1165.35945 0.20604 0.00000 0.00000 0.00000 -3 -time= 59.000 (fs) Energy= -17.47650 (Hartree) Temperature= 320.614 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.04386 0.46500 0.37732 0.01824 0.02085 0.01073 -593.32321 487.44683 -727.94977 -0.40294 0.00000 0.00000 0.00000 - H 0.56311 0.87765 -0.26657 -0.00486 -0.00348 0.00426 -1511.15158 -712.48633 245.94491 0.19071 0.00000 0.00000 0.00000 - H -0.53053 -0.17205 -0.12243 -0.01279 -0.01697 -0.01431 1666.99246 -153.67799 618.77642 0.21223 0.00000 0.00000 0.00000 -3 -time= 60.000 (fs) Energy= -17.47635 (Hartree) Temperature= 315.811 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.04635 0.47327 0.37081 0.00541 0.01268 0.02299 -249.14862 826.80243 -651.41082 -0.41180 0.00000 0.00000 0.00000 - H 0.54853 0.87167 -0.26182 0.00848 0.00587 -0.00878 -1458.11323 -598.32251 474.69728 0.20159 0.00000 0.00000 0.00000 - H -0.51762 -0.17912 -0.12308 -0.01317 -0.01793 -0.01349 1291.07822 -706.37218 -65.56854 0.21021 0.00000 0.00000 0.00000 -3 -time= 61.000 (fs) Energy= -17.47627 (Hartree) Temperature= 330.840 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.04689 0.48433 0.36760 -0.01178 -0.00397 0.02481 -53.86667 1106.33954 -320.54686 -0.41299 0.00000 0.00000 0.00000 - H 0.53993 0.87105 -0.25902 0.01847 0.01257 -0.01895 -859.88954 -61.68601 279.88632 0.21176 0.00000 0.00000 0.00000 - H -0.50967 -0.19244 -0.12792 -0.00582 -0.00784 -0.00517 794.61020 -1332.25587 -483.93557 0.20123 0.00000 0.00000 0.00000 -3 -time= 62.000 (fs) Energy= -17.47639 (Hartree) Temperature= 333.100 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.04832 0.49575 0.36879 -0.02006 -0.01695 0.01433 -142.76124 1141.46424 118.51306 -0.40602 0.00000 0.00000 0.00000 - H 0.53981 0.87710 -0.26205 0.01764 0.01179 -0.01830 -11.88466 604.16248 -302.84428 0.21412 0.00000 0.00000 0.00000 - H -0.50534 -0.20892 -0.13175 0.00329 0.00581 0.00452 433.05177 -1648.14295 -382.66292 0.19191 0.00000 0.00000 0.00000 -3 -time= 63.000 (fs) Energy= -17.47653 (Hartree) Temperature= 326.775 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.05281 0.50486 0.37333 -0.01546 -0.01984 -0.00317 -449.59722 911.33741 454.45569 -0.39498 0.00000 0.00000 0.00000 - H 0.54572 0.88710 -0.27114 0.00679 0.00451 -0.00714 590.75113 999.93893 -909.00090 0.20775 0.00000 0.00000 0.00000 - H -0.50206 -0.22408 -0.13047 0.00934 0.01573 0.01082 328.15932 -1515.31571 128.23012 0.18723 0.00000 0.00000 0.00000 -3 -time= 64.000 (fs) Energy= -17.47632 (Hartree) Temperature= 308.819 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.06047 0.51042 0.37854 -0.00454 -0.01466 -0.01845 -765.46030 556.12445 520.27161 -0.38616 0.00000 0.00000 0.00000 - H 0.55203 0.89629 -0.28287 -0.00610 -0.00379 0.00650 630.80557 919.12914 -1172.68597 0.19808 0.00000 0.00000 0.00000 - H -0.49709 -0.23422 -0.12317 0.01074 0.01870 0.01230 496.38730 -1014.69539 729.37900 0.18809 0.00000 0.00000 0.00000 -3 -time= 65.000 (fs) Energy= -17.47610 (Hartree) Temperature= 258.883 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.06970 0.51282 0.38144 0.00645 -0.00500 -0.02483 -923.25109 239.99414 290.07303 -0.38376 0.00000 0.00000 0.00000 - H 0.55372 0.90083 -0.29298 -0.01465 -0.00896 0.01595 168.92809 454.36605 -1011.41128 0.19028 0.00000 0.00000 0.00000 - H -0.48850 -0.23776 -0.11168 0.00760 0.01412 0.00916 859.76802 -354.20288 1149.54580 0.19348 0.00000 0.00000 0.00000 -3 -time= 66.000 (fs) Energy= -17.47625 (Hartree) Temperature= 218.274 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.07845 0.51353 0.38023 0.01448 0.00687 -0.02096 -874.95679 71.02389 -120.53196 -0.38860 0.00000 0.00000 0.00000 - H 0.54848 0.89940 -0.29851 -0.01659 -0.00967 0.01873 -524.35974 -142.63926 -552.63073 0.18680 0.00000 0.00000 0.00000 - H -0.47604 -0.23588 -0.09920 0.00096 0.00291 0.00242 1245.90648 188.20698 1248.05350 0.20180 0.00000 0.00000 0.00000 -3 -time= 67.000 (fs) Energy= -17.47650 (Hartree) Temperature= 220.789 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.08500 0.51458 0.37491 0.01691 0.01698 -0.00865 -654.57377 104.68018 -532.46253 -0.39870 0.00000 0.00000 0.00000 - H 0.53701 0.89338 -0.29832 -0.01163 -0.00591 0.01433 -1147.08156 -602.10294 18.78443 0.18879 0.00000 0.00000 0.00000 - H -0.46145 -0.23248 -0.08921 -0.00667 -0.01103 -0.00528 1458.87389 339.77085 998.58917 0.20991 0.00000 0.00000 0.00000 -3 -time= 68.000 (fs) Energy= -17.47653 (Hartree) Temperature= 246.291 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.08848 0.51794 0.36712 0.01037 0.01841 0.00665 -347.98460 336.25228 -778.92827 -0.40959 0.00000 0.00000 0.00000 - H 0.52267 0.88635 -0.29346 -0.00070 0.00142 0.00341 -1433.93871 -703.44093 486.63610 0.19660 0.00000 0.00000 0.00000 - H -0.44764 -0.23273 -0.08426 -0.01119 -0.01994 -0.00943 1381.25640 -24.11271 494.93770 0.21299 0.00000 0.00000 0.00000 -3 -time= 69.000 (fs) Energy= -17.47635 (Hartree) Temperature= 268.845 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.08943 0.52451 0.35945 -0.00402 0.00735 0.01814 -95.64005 657.57250 -766.92579 -0.41588 0.00000 0.00000 0.00000 - H 0.51056 0.88281 -0.28726 0.01232 0.00960 -0.01022 -1210.42032 -354.25769 619.31818 0.20768 0.00000 0.00000 0.00000 - H -0.43708 -0.24001 -0.08427 -0.00980 -0.01731 -0.00708 1055.26390 -728.78911 -0.88738 0.20819 0.00000 0.00000 0.00000 -3 -time= 70.000 (fs) Energy= -17.47622 (Hartree) Temperature= 256.194 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.08993 0.53320 0.35427 -0.01703 -0.00898 0.01975 -49.43302 868.87108 -517.65443 -0.41405 0.00000 0.00000 0.00000 - H 0.50544 0.88603 -0.28444 0.01961 0.01369 -0.01845 -512.18029 322.31986 282.23212 0.21537 0.00000 0.00000 0.00000 - H -0.43066 -0.25365 -0.08603 -0.00399 -0.00522 -0.00042 642.75652 -1363.40853 -176.51672 0.19869 0.00000 0.00000 0.00000 -3 -time= 71.000 (fs) Energy= -17.47644 (Hartree) Temperature= 215.724 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.09245 0.54141 0.35259 -0.01885 -0.01930 0.00987 -252.29544 820.50080 -167.83251 -0.40464 0.00000 0.00000 0.00000 - H 0.50868 0.89589 -0.28799 0.01533 0.01037 -0.01487 324.32631 985.93988 -354.80972 0.21397 0.00000 0.00000 0.00000 - H -0.42756 -0.26968 -0.08530 0.00230 0.00825 0.00582 310.02910 -1603.33749 73.85359 0.19067 0.00000 0.00000 0.00000 -3 -time= 72.000 (fs) Energy= -17.47659 (Hartree) Temperature= 205.394 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.09817 0.54681 0.35344 -0.01022 -0.01964 -0.00526 -571.65590 539.70345 84.39415 -0.39278 0.00000 0.00000 0.00000 - H 0.51693 0.90869 -0.29669 0.00283 0.00204 -0.00280 824.27802 1280.00453 -870.36027 0.20518 0.00000 0.00000 0.00000 - H -0.42583 -0.28348 -0.07965 0.00626 0.01678 0.00878 172.68316 -1379.80400 564.68380 0.18760 0.00000 0.00000 0.00000 -3 -time= 73.000 (fs) Energy= -17.47635 (Hartree) Temperature= 209.314 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.10626 0.54862 0.35441 0.00174 -0.01272 -0.01656 -809.50242 181.39014 97.42774 -0.38448 0.00000 0.00000 0.00000 - H 0.52449 0.91954 -0.30646 -0.00965 -0.00608 0.00938 756.12530 1085.38623 -977.00489 0.19501 0.00000 0.00000 0.00000 - H -0.42303 -0.29168 -0.06958 0.00698 0.01784 0.00798 280.35102 -820.05375 1006.50237 0.18947 0.00000 0.00000 0.00000 -3 -time= 74.000 (fs) Energy= -17.47614 (Hartree) Temperature= 196.173 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.11478 0.54762 0.35316 0.01157 -0.00162 -0.01950 -852.25827 -100.29733 -125.20493 -0.38273 0.00000 0.00000 0.00000 - H 0.52679 0.92503 -0.31335 -0.01685 -0.01072 0.01635 230.57911 548.98261 -688.51036 0.18783 0.00000 0.00000 0.00000 - H -0.41728 -0.29331 -0.05757 0.00464 0.01127 0.00394 574.45190 -162.67254 1201.84356 0.19490 0.00000 0.00000 0.00000 -3 -time= 75.000 (fs) Energy= -17.47629 (Hartree) Temperature= 191.636 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.12179 0.54555 0.34854 0.01654 0.01082 -0.01350 -700.37452 -206.71069 -462.42787 -0.38748 0.00000 0.00000 0.00000 - H 0.52198 0.92434 -0.31505 -0.01708 -0.01086 0.01650 -481.14647 -68.78896 -170.71034 0.18557 0.00000 0.00000 0.00000 - H -0.40818 -0.29026 -0.04668 0.00024 -0.00097 -0.00202 909.77503 304.66278 1088.99409 0.20191 0.00000 0.00000 0.00000 -3 -time= 76.000 (fs) Energy= -17.47655 (Hartree) Temperature= 208.966 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.12603 0.54460 0.34099 0.01421 0.01914 -0.00129 -424.63485 -94.66479 -754.44482 -0.39643 0.00000 0.00000 0.00000 - H 0.51108 0.91927 -0.31138 -0.01018 -0.00647 0.00968 -1090.26552 -507.72685 367.71872 0.18919 0.00000 0.00000 0.00000 - H -0.39687 -0.28681 -0.03962 -0.00410 -0.01354 -0.00734 1131.09545 345.08646 705.61416 0.20724 0.00000 0.00000 0.00000 -3 -time= 77.000 (fs) Energy= -17.47656 (Hartree) Temperature= 227.343 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.12744 0.54659 0.33231 0.00345 0.01666 0.01255 -141.13401 198.62115 -867.71453 -0.40547 0.00000 0.00000 0.00000 - H 0.49769 0.91355 -0.30436 0.00241 0.00137 -0.00278 -1339.32218 -571.55536 702.17251 0.19834 0.00000 0.00000 0.00000 - H -0.38535 -0.28756 -0.03759 -0.00583 -0.01873 -0.00892 1152.23607 -75.09350 203.29335 0.20713 0.00000 0.00000 0.00000 -3 -time= 78.000 (fs) Energy= -17.47626 (Hartree) Temperature= 216.820 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.12739 0.55183 0.32493 -0.01146 0.00313 0.02213 5.40745 524.14114 -738.65934 -0.41006 0.00000 0.00000 0.00000 - H 0.48697 0.91145 -0.29811 0.01543 0.00921 -0.01577 -1071.42488 -210.35809 624.32463 0.20907 0.00000 0.00000 0.00000 - H -0.37548 -0.29459 -0.03927 -0.00399 -0.01290 -0.00589 986.63831 -703.43928 -168.53976 0.20100 0.00000 0.00000 0.00000 -3 -time= 79.000 (fs) Energy= -17.47612 (Hartree) Temperature= 165.463 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.12830 0.55865 0.32091 -0.01988 -0.01171 0.02147 -90.82612 681.57796 -401.92635 -0.40715 0.00000 0.00000 0.00000 - H 0.48333 0.91550 -0.29714 0.02013 0.01173 -0.02064 -364.14945 405.30233 97.31783 0.21417 0.00000 0.00000 0.00000 - H -0.36829 -0.30623 -0.04129 -0.00018 -0.00049 -0.00074 719.14305 -1163.40719 -202.25511 0.19298 0.00000 0.00000 0.00000 -3 -time= 80.000 (fs) Energy= -17.47645 (Hartree) Temperature= 144.460 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.13219 0.56440 0.32090 -0.01579 -0.01813 0.01004 -389.30416 575.25657 -1.18931 -0.39775 0.00000 0.00000 0.00000 - H 0.48719 0.92470 -0.30300 0.01265 0.00682 -0.01345 385.98627 919.55212 -585.68908 0.20989 0.00000 0.00000 0.00000 - H -0.36367 -0.31851 -0.04037 0.00323 0.01094 0.00342 462.35690 -1228.32525 92.32127 0.18785 0.00000 0.00000 0.00000 -3 -time= 81.000 (fs) Energy= -17.47658 (Hartree) Temperature= 189.864 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.13924 0.56728 0.32359 -0.00359 -0.01534 -0.00498 -704.91146 288.33351 268.94226 -0.38743 0.00000 0.00000 0.00000 - H 0.49447 0.93494 -0.31298 -0.00097 -0.00160 -0.00007 727.80568 1023.98275 -998.10379 0.20011 0.00000 0.00000 0.00000 - H -0.36025 -0.32748 -0.03540 0.00486 0.01663 0.00511 342.01172 -896.94449 497.65993 0.18732 0.00000 0.00000 0.00000 -3 -time= 82.000 (fs) Energy= -17.47626 (Hartree) Temperature= 208.750 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.14780 0.56714 0.32647 0.00861 -0.00704 -0.01553 -856.32630 -14.64160 288.63819 -0.38157 0.00000 0.00000 0.00000 - H 0.49965 0.94180 -0.32250 -0.01244 -0.00840 0.01136 518.67370 686.35773 -952.47329 0.19093 0.00000 0.00000 0.00000 - H -0.35602 -0.33068 -0.02760 0.00440 0.01509 0.00421 422.80212 -320.27855 779.19288 0.19063 0.00000 0.00000 0.00000 -3 -time= 83.000 (fs) Energy= -17.47605 (Hartree) Temperature= 161.871 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.15565 0.56509 0.32729 0.01610 0.00380 -0.01800 -784.52112 -204.21272 81.27059 -0.38218 0.00000 0.00000 0.00000 - H 0.49896 0.94284 -0.32792 -0.01760 -0.01108 0.01678 -69.58345 104.47483 -542.24361 0.18585 0.00000 0.00000 0.00000 - H -0.34942 -0.32809 -0.01941 0.00221 0.00700 0.00127 659.94979 259.40260 819.39429 0.19633 0.00000 0.00000 0.00000 -3 -time= 84.000 (fs) Energy= -17.47626 (Hartree) Temperature= 115.771 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.16107 0.56296 0.32498 0.01708 0.01350 -0.01285 -542.03714 -212.88322 -230.21222 -0.38854 0.00000 0.00000 0.00000 - H 0.49138 0.93827 -0.32763 -0.01547 -0.00908 0.01517 -757.51191 -457.44333 29.24464 0.18621 0.00000 0.00000 0.00000 - H -0.34009 -0.32228 -0.01325 -0.00081 -0.00467 -0.00246 933.62696 580.52881 616.41536 0.20233 0.00000 0.00000 0.00000 -3 -time= 85.000 (fs) Energy= -17.47658 (Hartree) Temperature= 120.201 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.16343 0.56261 0.31997 0.01039 0.01690 -0.00203 -235.61692 -35.70777 -501.37527 -0.39810 0.00000 0.00000 0.00000 - H 0.47867 0.93067 -0.32224 -0.00635 -0.00278 0.00672 -1270.97423 -759.75656 539.55738 0.19243 0.00000 0.00000 0.00000 - H -0.32890 -0.31746 -0.01067 -0.00332 -0.01428 -0.00498 1118.72940 482.11438 257.20586 0.20567 0.00000 0.00000 0.00000 -3 -time= 86.000 (fs) Energy= -17.47650 (Hartree) Temperature= 150.200 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.16339 0.56510 0.31383 -0.00253 0.00982 0.01040 3.31945 249.16557 -613.77951 -0.40701 0.00000 0.00000 0.00000 - H 0.46493 0.92415 -0.31469 0.00729 0.00602 -0.00635 -1374.45879 -652.71027 755.08800 0.20306 0.00000 0.00000 0.00000 - H -0.31753 -0.31734 -0.01164 -0.00413 -0.01597 -0.00458 1137.05842 12.51017 -96.78836 0.20395 0.00000 0.00000 0.00000 -3 -time= 87.000 (fs) Energy= -17.47609 (Hartree) Temperature= 139.097 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.16288 0.56991 0.30875 -0.01493 -0.00436 0.01825 51.18918 480.77657 -508.64118 -0.41089 0.00000 0.00000 0.00000 - H 0.45536 0.92270 -0.30958 0.01864 0.01298 -0.01746 -956.49790 -145.00840 510.20262 0.21276 0.00000 0.00000 0.00000 - H -0.30784 -0.32297 -0.01410 -0.00310 -0.00887 -0.00151 968.45256 -563.30233 -245.53095 0.19813 0.00000 0.00000 0.00000 -3 -time= 88.000 (fs) Energy= -17.47610 (Hartree) Temperature= 91.545 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.16420 0.57496 0.30649 -0.01763 -0.01559 0.01546 -131.92665 504.84241 -225.03027 -0.40680 0.00000 0.00000 0.00000 - H 0.45357 0.92808 -0.31076 0.01938 0.01316 -0.01837 -179.44535 538.77728 -117.37210 0.21470 0.00000 0.00000 0.00000 - H -0.30124 -0.33242 -0.01494 -0.00115 0.00208 0.00214 660.34528 -944.94358 -84.04322 0.19210 0.00000 0.00000 0.00000 -3 -time= 89.000 (fs) Energy= -17.47654 (Hartree) Temperature= 102.568 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.16856 0.57797 0.30736 -0.00887 -0.01771 0.00320 -436.19455 301.45787 86.07357 -0.39683 0.00000 0.00000 0.00000 - H 0.45868 0.93841 -0.31819 0.00893 0.00640 -0.00839 510.94684 1033.15146 -742.90291 0.20774 0.00000 0.00000 0.00000 - H -0.29788 -0.34220 -0.01199 0.00062 0.01090 0.00443 336.41238 -977.68284 294.25584 0.18910 0.00000 0.00000 0.00000 -3 -time= 90.000 (fs) Energy= -17.47655 (Hartree) Temperature= 155.652 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.17521 0.57790 0.30977 0.00382 -0.01217 -0.01019 -664.53128 -7.35332 241.63711 -0.38709 0.00000 0.00000 0.00000 - H 0.46595 0.94933 -0.32806 -0.00480 -0.00241 0.00481 727.03795 1091.14203 -987.65979 0.19735 0.00000 0.00000 0.00000 - H -0.29640 -0.34898 -0.00533 0.00156 0.01418 0.00466 147.36568 -678.45729 666.47798 0.18974 0.00000 0.00000 0.00000 -3 -time= 91.000 (fs) Energy= -17.47615 (Hartree) Temperature= 150.940 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.18209 0.57520 0.31136 0.01360 -0.00268 -0.01786 -688.09281 -269.65398 158.99088 -0.38222 0.00000 0.00000 0.00000 - H 0.47028 0.95676 -0.33586 -0.01461 -0.00880 0.01420 433.13945 742.99280 -779.53830 0.18907 0.00000 0.00000 0.00000 - H -0.29469 -0.35094 0.00317 0.00150 0.01109 0.00296 171.30551 -195.84635 849.98100 0.19314 0.00000 0.00000 0.00000 -3 -time= 92.000 (fs) Energy= -17.47601 (Hartree) Temperature= 102.666 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.18719 0.57134 0.31029 0.01733 0.00764 -0.01775 -509.73884 -385.76632 -106.85549 -0.38333 0.00000 0.00000 0.00000 - H 0.46863 0.95875 -0.33860 -0.01763 -0.01087 0.01706 -164.96079 199.91306 -274.39488 0.18549 0.00000 0.00000 0.00000 - H -0.29104 -0.34849 0.01105 0.00062 0.00288 0.00002 364.77714 244.76286 787.79068 0.19784 0.00000 0.00000 0.00000 -3 -time= 93.000 (fs) Energy= -17.47634 (Hartree) Temperature= 93.218 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.18937 0.56816 0.30602 0.01418 0.01502 -0.01069 -218.10317 -318.30964 -427.42516 -0.38930 0.00000 0.00000 0.00000 - H 0.46064 0.95586 -0.33553 -0.01337 -0.00825 0.01290 -798.86541 -289.23839 307.52622 0.18751 0.00000 0.00000 0.00000 - H -0.28484 -0.34421 0.01629 -0.00056 -0.00700 -0.00297 619.72271 428.55348 524.15418 0.20179 0.00000 0.00000 0.00000 -3 -time= 94.000 (fs) Energy= -17.47664 (Hartree) Temperature= 139.291 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.18871 0.56721 0.29934 0.00422 0.01451 0.00139 65.99576 -94.60782 -668.28986 -0.39771 0.00000 0.00000 0.00000 - H 0.44853 0.95073 -0.32817 -0.00253 -0.00143 0.00237 -1211.57075 -512.76333 736.14991 0.19511 0.00000 0.00000 0.00000 - H -0.27664 -0.34161 0.01802 -0.00138 -0.01331 -0.00452 820.40354 259.24925 172.85796 0.20260 0.00000 0.00000 0.00000 -3 -time= 95.000 (fs) Energy= -17.47641 (Hartree) Temperature= 168.728 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.18654 0.56899 0.29210 -0.00963 0.00472 0.01424 216.71191 177.32269 -723.66173 -0.40500 0.00000 0.00000 0.00000 - H 0.43663 0.94725 -0.32026 0.01132 0.00720 -0.01112 -1189.96831 -348.23374 790.53631 0.20576 0.00000 0.00000 0.00000 - H -0.26786 -0.34327 0.01697 -0.00134 -0.01219 -0.00384 878.36963 -165.55723 -104.79104 0.19924 0.00000 0.00000 0.00000 -3 -time= 96.000 (fs) Energy= -17.47599 (Hartree) Temperature= 114.546 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.18512 0.57237 0.28661 -0.01926 -0.00820 0.02083 141.65230 338.20090 -549.25483 -0.40684 0.00000 0.00000 0.00000 - H 0.42990 0.94885 -0.31653 0.02019 0.01247 -0.01986 -672.48620 159.81137 372.63178 0.21319 0.00000 0.00000 0.00000 - H -0.26030 -0.34936 0.01540 -0.00048 -0.00465 -0.00167 755.63917 -609.00741 -157.32431 0.19365 0.00000 0.00000 0.00000 -3 -time= 97.000 (fs) Energy= -17.47621 (Hartree) Temperature= 53.116 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.18654 0.57522 0.28452 -0.01738 -0.01485 0.01596 -141.65108 285.26249 -208.32664 -0.40100 0.00000 0.00000 0.00000 - H 0.43084 0.95636 -0.31975 0.01710 0.00997 -0.01707 93.72515 750.50794 -321.95781 0.21171 0.00000 0.00000 0.00000 - H -0.25534 -0.35786 0.01584 0.00071 0.00452 0.00045 495.59320 -849.58633 44.38148 0.18928 0.00000 0.00000 0.00000 -3 -time= 98.000 (fs) Energy= -17.47665 (Hartree) Temperature= 94.374 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.19130 0.57586 0.28580 -0.00618 -0.01263 0.00307 -475.75921 63.46128 127.23835 -0.39093 0.00000 0.00000 0.00000 - H 0.43727 0.96700 -0.32836 0.00471 0.00148 -0.00526 642.48842 1064.31030 -860.87669 0.20282 0.00000 0.00000 0.00000 - H -0.25297 -0.36574 0.01945 0.00167 0.01075 0.00149 237.39195 -788.03604 360.53469 0.18811 0.00000 0.00000 0.00000 -3 -time= 99.000 (fs) Energy= -17.47648 (Hartree) Temperature= 158.733 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.19802 0.57402 0.28864 0.00628 -0.00489 -0.00922 -671.86364 -183.13902 284.75542 -0.38282 0.00000 0.00000 0.00000 - H 0.44410 0.97626 -0.33787 -0.00832 -0.00728 0.00723 683.15953 926.38005 -951.15178 0.19281 0.00000 0.00000 0.00000 - H -0.25164 -0.37029 0.02535 0.00209 0.01178 0.00121 132.83669 -454.99969 590.09397 0.19001 0.00000 0.00000 0.00000 -3 -time= 100.000 (fs) Energy= -17.47604 (Hartree) Temperature= 138.889 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.20454 0.57072 0.29078 0.01407 0.00447 -0.01558 -652.36522 -330.60956 213.56558 -0.38013 0.00000 0.00000 0.00000 - H 0.44682 0.98068 -0.34413 -0.01620 -0.01240 0.01486 272.80474 441.63576 -625.87295 0.18625 0.00000 0.00000 0.00000 - H -0.24929 -0.37030 0.03154 0.00191 0.00758 -0.00013 235.18491 -1.17740 618.84575 0.19388 0.00000 0.00000 0.00000 -3 -time= 101.000 (fs) Energy= -17.47604 (Hartree) Temperature= 75.227 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.20906 0.56754 0.29058 0.01532 0.01230 -0.01474 -451.65771 -317.71134 -20.35971 -0.38319 0.00000 0.00000 0.00000 - H 0.44318 0.97904 -0.34480 -0.01701 -0.01250 0.01580 -364.38034 -164.34560 -66.80655 0.18499 0.00000 0.00000 0.00000 - H -0.24439 -0.36654 0.03594 0.00127 -0.00009 -0.00189 489.88602 376.21737 440.03088 0.19820 0.00000 0.00000 0.00000 -3 -time= 102.000 (fs) Energy= -17.47649 (Hartree) Temperature= 63.394 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.21082 0.56605 0.28764 0.00974 0.01492 -0.00754 -176.10341 -148.65697 -294.05909 -0.39062 0.00000 0.00000 0.00000 - H 0.43351 0.97259 -0.33984 -0.01058 -0.00753 0.00985 -967.54343 -644.52224 496.02504 0.18961 0.00000 0.00000 0.00000 - H -0.23652 -0.36146 0.03725 0.00043 -0.00769 -0.00318 787.02483 507.22977 131.65793 0.20101 0.00000 0.00000 0.00000 -3 -time= 103.000 (fs) Energy= -17.47671 (Hartree) Temperature= 108.901 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.21032 0.56714 0.28280 -0.00197 0.00936 0.00412 49.33376 108.70453 -483.50145 -0.40002 0.00000 0.00000 0.00000 - H 0.42064 0.96460 -0.33156 0.00182 0.00147 -0.00185 -1286.62202 -799.33932 828.23916 0.19945 0.00000 0.00000 0.00000 - H -0.22643 -0.35802 0.03548 -0.00038 -0.01115 -0.00312 1009.50437 344.25579 -177.50793 0.20058 0.00000 0.00000 0.00000 -3 -time= 104.000 (fs) Energy= -17.47628 (Hartree) Temperature= 121.656 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.20926 0.57040 0.27788 -0.01472 -0.00265 0.01544 105.86790 326.31026 -491.73881 -0.40762 0.00000 0.00000 0.00000 - H 0.40938 0.95926 -0.32426 0.01516 0.01089 -0.01451 -1126.17338 -533.35578 729.42533 0.21057 0.00000 0.00000 0.00000 - H -0.21581 -0.35813 0.03209 -0.00093 -0.00860 -0.00161 1061.76073 -11.29659 -339.23264 0.19705 0.00000 0.00000 0.00000 -3 -time= 105.000 (fs) Energy= -17.47596 (Hartree) Temperature= 65.726 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.20991 0.57412 0.27500 -0.02004 -0.01323 0.01858 -65.00672 371.77454 -288.79158 -0.40881 0.00000 0.00000 0.00000 - H 0.40440 0.95988 -0.32246 0.02059 0.01475 -0.01967 -497.59339 61.79165 180.41282 0.21592 0.00000 0.00000 0.00000 - H -0.20683 -0.36189 0.02955 -0.00115 -0.00191 0.00050 898.31526 -375.17603 -253.07745 0.19288 0.00000 0.00000 0.00000 -3 -time= 106.000 (fs) Energy= -17.47641 (Hartree) Temperature= 62.268 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.21382 0.57623 0.27534 -0.01314 -0.01547 0.00996 -390.93888 210.92789 34.28040 -0.40236 0.00000 0.00000 0.00000 - H 0.40702 0.96662 -0.32759 0.01351 0.01012 -0.01286 261.37899 674.20856 -513.34828 0.21160 0.00000 0.00000 0.00000 - H -0.20096 -0.36771 0.03001 -0.00107 0.00501 0.00214 587.05310 -582.92296 46.02936 0.19076 0.00000 0.00000 0.00000 -3 -time= 107.000 (fs) Energy= -17.47674 (Hartree) Temperature= 155.265 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.22065 0.57568 0.27823 0.00035 -0.01018 -0.00404 -682.69999 -55.48249 288.80429 -0.39296 0.00000 0.00000 0.00000 - H 0.41388 0.97621 -0.33670 -0.00034 0.00086 0.00040 686.24396 959.03545 -911.01626 0.20145 0.00000 0.00000 0.00000 - H -0.19801 -0.37321 0.03388 -0.00083 0.00900 0.00273 294.13815 -549.41995 386.70182 0.19152 0.00000 0.00000 0.00000 -3 -time= 108.000 (fs) Energy= -17.47637 (Hartree) Temperature= 197.246 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.22840 0.57285 0.28150 0.01212 -0.00170 -0.01511 -775.15167 -282.21608 327.00300 -0.38628 0.00000 0.00000 0.00000 - H 0.41976 0.98432 -0.34497 -0.01236 -0.00725 0.01186 588.37275 811.11667 -826.58064 0.19191 0.00000 0.00000 0.00000 - H -0.19629 -0.37617 0.03974 -0.00057 0.00865 0.00225 172.29556 -296.57207 585.73083 0.19438 0.00000 0.00000 0.00000 -3 -time= 109.000 (fs) Energy= -17.47596 (Hartree) Temperature= 130.195 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23477 0.56909 0.28288 0.01774 0.00652 -0.01942 -636.60679 -376.87572 138.82463 -0.38476 0.00000 0.00000 0.00000 - H 0.42069 0.98802 -0.34865 -0.01815 -0.01115 0.01734 93.16155 369.25601 -368.59446 0.18672 0.00000 0.00000 0.00000 - H -0.19371 -0.37573 0.04545 -0.00036 0.00432 0.00103 257.61853 44.42144 570.62461 0.19804 0.00000 0.00000 0.00000 -3 -time= 110.000 (fs) Energy= -17.47615 (Hartree) Temperature= 65.793 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23824 0.56591 0.28108 0.01615 0.01175 -0.01647 -347.13120 -317.69642 -180.50231 -0.38829 0.00000 0.00000 0.00000 - H 0.41515 0.98666 -0.34623 -0.01661 -0.00999 0.01584 -553.96673 -135.85343 241.94729 0.18723 0.00000 0.00000 0.00000 - H -0.18886 -0.37272 0.04923 -0.00025 -0.00210 -0.00037 485.98608 300.82942 378.26719 0.20106 0.00000 0.00000 0.00000 -3 -time= 111.000 (fs) Energy= -17.47667 (Hartree) Temperature= 94.558 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23856 0.56452 0.27607 0.00743 0.01109 -0.00727 -31.97997 -138.77128 -501.21320 -0.39559 0.00000 0.00000 0.00000 - H 0.40420 0.98186 -0.33856 -0.00788 -0.00387 0.00755 -1095.53027 -479.97232 767.57109 0.19367 0.00000 0.00000 0.00000 - H -0.18136 -0.36927 0.05029 -0.00028 -0.00752 -0.00125 749.63321 345.09830 105.87505 0.20192 0.00000 0.00000 0.00000 -3 -time= 112.000 (fs) Energy= -17.47671 (Hartree) Temperature= 163.251 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23679 0.56525 0.26906 -0.00629 0.00307 0.00603 176.81946 73.17549 -700.22055 -0.40427 0.00000 0.00000 0.00000 - H 0.39133 0.97697 -0.32878 0.00594 0.00567 -0.00554 -1286.69487 -488.49003 977.56510 0.20449 0.00000 0.00000 0.00000 - H -0.17203 -0.36770 0.04911 -0.00047 -0.00901 -0.00117 932.80005 157.24481 -117.17873 0.19978 0.00000 0.00000 0.00000 -3 -time= 113.000 (fs) Energy= -17.47614 (Hartree) Temperature= 146.980 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23508 0.56719 0.26220 -0.01842 -0.00850 0.01717 170.90474 193.28393 -686.12090 -0.41005 0.00000 0.00000 0.00000 - H 0.38165 0.97603 -0.32168 0.01828 0.01399 -0.01717 -968.00048 -94.54208 710.85423 0.21436 0.00000 0.00000 0.00000 - H -0.16267 -0.36941 0.04742 -0.00069 -0.00586 -0.00035 935.90776 -171.60059 -168.99270 0.19569 0.00000 0.00000 0.00000 -3 -time= 114.000 (fs) Energy= -17.47605 (Hartree) Temperature= 63.613 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23579 0.56846 0.25769 -0.02023 -0.01490 0.01821 -71.07185 127.18094 -451.53473 -0.40836 0.00000 0.00000 0.00000 - H 0.37925 0.98163 -0.32115 0.02011 0.01474 -0.01889 -240.30267 559.97262 52.29488 0.21613 0.00000 0.00000 0.00000 - H -0.15537 -0.37435 0.04743 -0.00071 -0.00010 0.00052 729.70530 -493.94223 0.58775 0.19223 0.00000 0.00000 0.00000 -3 -time= 115.000 (fs) Energy= -17.47665 (Hartree) Temperature= 78.069 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24005 0.56749 0.25647 -0.01013 -0.01223 0.00845 -425.74792 -97.08665 -121.61686 -0.39961 0.00000 0.00000 0.00000 - H 0.38395 0.99274 -0.32717 0.00989 0.00675 -0.00940 470.39340 1111.48228 -601.89565 0.20837 0.00000 0.00000 0.00000 - H -0.15122 -0.38108 0.05045 -0.00042 0.00519 0.00086 415.42426 -672.67906 302.34325 0.19124 0.00000 0.00000 0.00000 -3 -time= 116.000 (fs) Energy= -17.47679 (Hartree) Temperature= 175.883 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24691 0.56407 0.25758 0.00379 -0.00381 -0.00436 -686.02751 -341.90367 110.30293 -0.38961 0.00000 0.00000 0.00000 - H 0.39134 1.00516 -0.33575 -0.00434 -0.00426 0.00372 738.41101 1241.41228 -857.68181 0.19696 0.00000 0.00000 0.00000 - H -0.14946 -0.38728 0.05597 0.00012 0.00770 0.00052 176.16956 -619.67899 551.72903 0.19266 0.00000 0.00000 0.00000 -3 -time= 117.000 (fs) Energy= -17.47625 (Hartree) Temperature= 189.532 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.25411 0.55932 0.25886 0.01391 0.00549 -0.01316 -719.76636 -474.93141 128.92367 -0.38343 0.00000 0.00000 0.00000 - H 0.39619 1.01432 -0.34215 -0.01475 -0.01244 0.01323 485.79836 916.11484 -640.65442 0.18810 0.00000 0.00000 0.00000 - H -0.14803 -0.39084 0.06208 0.00077 0.00668 -0.00030 143.23871 -356.21333 611.33166 0.19534 0.00000 0.00000 0.00000 -3 -time= 118.000 (fs) Energy= -17.47594 (Hartree) Temperature= 110.581 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.25950 0.55489 0.25841 0.01707 0.01214 -0.01526 -539.21426 -443.02685 -45.43428 -0.38271 0.00000 0.00000 0.00000 - H 0.39518 1.01754 -0.34335 -0.01820 -0.01524 0.01635 -101.67508 322.51893 -119.18791 0.18466 0.00000 0.00000 0.00000 - H -0.14483 -0.39092 0.06675 0.00136 0.00284 -0.00127 319.59662 -8.23217 466.35342 0.19805 0.00000 0.00000 0.00000 -3 -time= 119.000 (fs) Energy= -17.47633 (Hartree) Temperature= 67.773 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26199 0.55221 0.25531 0.01291 0.01385 -0.01074 -248.75377 -268.18090 -310.01264 -0.38708 0.00000 0.00000 0.00000 - H 0.38754 1.01468 -0.33863 -0.01415 -0.01206 0.01264 -763.91414 -286.51965 471.22214 0.18744 0.00000 0.00000 0.00000 - H -0.13862 -0.38819 0.06864 0.00171 -0.00200 -0.00195 620.72088 272.68834 189.35112 0.19964 0.00000 0.00000 0.00000 -3 -time= 120.000 (fs) Energy= -17.47683 (Hartree) Temperature= 114.387 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26179 0.55197 0.24988 0.00191 0.00851 -0.00045 19.50125 -23.94651 -542.52316 -0.39528 0.00000 0.00000 0.00000 - H 0.37514 1.00792 -0.32969 -0.00312 -0.00334 0.00264 -1239.69291 -675.95050 894.89921 0.19614 0.00000 0.00000 0.00000 - H -0.12936 -0.38441 0.06759 0.00162 -0.00546 -0.00201 926.05221 378.77250 -105.15372 0.19913 0.00000 0.00000 0.00000 -3 -time= 121.000 (fs) Energy= -17.47657 (Hartree) Temperature= 154.516 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26043 0.55373 0.24358 -0.01219 -0.00274 0.01241 136.68340 175.91407 -630.41137 -0.40455 0.00000 0.00000 0.00000 - H 0.36226 1.00130 -0.32033 0.01150 0.00823 -0.01054 -1288.56441 -662.29208 935.58010 0.20801 0.00000 0.00000 0.00000 - H -0.11825 -0.38153 0.06466 0.00105 -0.00586 -0.00139 1110.97762 287.97278 -293.45331 0.19654 0.00000 0.00000 0.00000 -3 -time= 122.000 (fs) Energy= -17.47596 (Hartree) Temperature= 93.167 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26025 0.55586 0.23856 -0.02120 -0.01322 0.02048 17.48306 213.83707 -502.15582 -0.40977 0.00000 0.00000 0.00000 - H 0.35416 0.99924 -0.31534 0.02132 0.01609 -0.01930 -809.49590 -205.11623 499.16033 0.21627 0.00000 0.00000 0.00000 - H -0.10749 -0.38101 0.06186 0.00024 -0.00329 -0.00044 1075.95361 51.58381 -279.50432 0.19350 0.00000 0.00000 0.00000 -3 -time= 123.000 (fs) Energy= -17.47619 (Hartree) Temperature= 41.957 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26332 0.55639 0.23666 -0.01737 -0.01501 0.01700 -307.23057 52.56480 -189.64337 -0.40678 0.00000 0.00000 0.00000 - H 0.35392 1.00398 -0.31747 0.01833 0.01408 -0.01654 -24.46999 473.29555 -213.51318 0.21467 0.00000 0.00000 0.00000 - H -0.09926 -0.38325 0.06122 -0.00044 0.00060 0.00034 823.47916 -224.10115 -63.56817 0.19211 0.00000 0.00000 0.00000 -3 -time= 124.000 (fs) Energy= -17.47681 (Hartree) Temperature= 137.740 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26993 0.55430 0.23813 -0.00344 -0.00814 0.00471 -660.43679 -208.84413 146.48943 -0.39790 0.00000 0.00000 0.00000 - H 0.35962 1.01354 -0.32504 0.00509 0.00406 -0.00465 570.49634 956.74338 -756.78252 0.20486 0.00000 0.00000 0.00000 - H -0.09431 -0.38729 0.06347 -0.00077 0.00385 0.00069 494.53558 -404.13338 224.34194 0.19304 0.00000 0.00000 0.00000 -3 -time= 125.000 (fs) Energy= -17.47665 (Hartree) Temperature= 240.906 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.27828 0.55020 0.24136 0.01078 0.00145 -0.00786 -835.61152 -410.42389 323.25473 -0.38935 0.00000 0.00000 0.00000 - H 0.36605 1.02338 -0.33339 -0.00891 -0.00669 0.00786 642.96579 983.83662 -834.91763 0.19399 0.00000 0.00000 0.00000 - H -0.09153 -0.39117 0.06756 -0.00076 0.00515 0.00064 278.80963 -387.46501 408.81495 0.19536 0.00000 0.00000 0.00000 -3 -time= 126.000 (fs) Energy= -17.47604 (Hartree) Temperature= 193.572 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28580 0.54563 0.24406 0.01911 0.00907 -0.01518 -752.01957 -456.41346 270.43860 -0.38508 0.00000 0.00000 0.00000 - H 0.36843 1.02944 -0.33825 -0.01734 -0.01312 0.01536 237.37419 605.51633 -486.33750 0.18720 0.00000 0.00000 0.00000 - H -0.08878 -0.39300 0.07158 -0.00052 0.00416 0.00037 274.57039 -183.28867 402.07674 0.19787 0.00000 0.00000 0.00000 -3 -time= 127.000 (fs) Energy= -17.47594 (Hartree) Temperature= 79.502 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29051 0.54216 0.24449 0.01985 0.01233 -0.01588 -470.28195 -347.58979 42.56922 -0.38589 0.00000 0.00000 0.00000 - H 0.36429 1.02983 -0.33745 -0.01839 -0.01363 0.01628 -413.05801 38.77782 80.66948 0.18626 0.00000 0.00000 0.00000 - H -0.08426 -0.39200 0.07389 -0.00023 0.00149 0.00011 452.16955 100.55410 231.18833 0.19963 0.00000 0.00000 0.00000 -3 -time= 128.000 (fs) Energy= -17.47649 (Hartree) Temperature= 52.154 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29168 0.54070 0.24200 0.01332 0.00995 -0.01000 -116.84152 -145.78098 -248.76163 -0.39130 0.00000 0.00000 0.00000 - H 0.35384 1.02511 -0.33112 -0.01196 -0.00808 0.01055 -1045.19616 -471.72568 632.32039 0.19146 0.00000 0.00000 0.00000 - H -0.07712 -0.38865 0.07376 -0.00011 -0.00165 0.00005 713.75764 334.51770 -13.36001 0.19984 0.00000 0.00000 0.00000 -3 -time= 129.000 (fs) Energy= -17.47681 (Hartree) Temperature= 116.688 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28996 0.54125 0.23718 0.00075 0.00139 0.00132 171.76918 55.08240 -482.24483 -0.40003 0.00000 0.00000 0.00000 - H 0.33978 1.01808 -0.32172 0.00079 0.00259 -0.00081 -1405.82231 -702.78228 939.90770 0.20182 0.00000 0.00000 0.00000 - H -0.06776 -0.38445 0.07153 -0.00029 -0.00384 0.00029 936.54060 419.97894 -222.35385 0.19821 0.00000 0.00000 0.00000 -3 -time= 130.000 (fs) Energy= -17.47628 (Hartree) Temperature= 135.684 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28721 0.54271 0.23169 -0.01291 -0.00998 0.01360 274.50889 145.51169 -549.33792 -0.40869 0.00000 0.00000 0.00000 - H 0.32693 1.01317 -0.31356 0.01492 0.01428 -0.01341 -1285.78781 -491.46431 816.56044 0.21320 0.00000 0.00000 0.00000 - H -0.05772 -0.38130 0.06862 -0.00069 -0.00418 0.00070 1003.65031 314.91047 -291.46928 0.19549 0.00000 0.00000 0.00000 -3 -time= 131.000 (fs) Energy= -17.47583 (Hartree) Temperature= 55.365 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28588 0.54318 0.22771 -0.01885 -0.01653 0.01896 133.00630 47.76085 -397.70551 -0.41164 0.00000 0.00000 0.00000 - H 0.32020 1.01460 -0.31104 0.02115 0.01936 -0.01900 -672.99811 142.94095 252.19302 0.21821 0.00000 0.00000 0.00000 - H -0.04924 -0.38090 0.06700 -0.00104 -0.00272 0.00096 847.89587 40.36335 -161.33284 0.19344 0.00000 0.00000 0.00000 -3 -time= 132.000 (fs) Energy= -17.47635 (Hartree) Temperature= 36.545 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28766 0.54110 0.22677 -0.01192 -0.01282 0.01299 -177.56821 -208.03756 -94.16513 -0.40605 0.00000 0.00000 0.00000 - H 0.32116 1.02349 -0.31556 0.01427 0.01329 -0.01287 96.74527 889.88234 -452.54450 0.21270 0.00000 0.00000 0.00000 - H -0.04399 -0.38390 0.06817 -0.00103 -0.00033 0.00087 525.30430 -299.70102 116.50970 0.19335 0.00000 0.00000 0.00000 -3 -time= 133.000 (fs) Energy= -17.47683 (Hartree) Temperature= 144.232 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29225 0.53636 0.22863 0.00171 -0.00232 0.00084 -459.07936 -474.22651 185.87046 -0.39603 0.00000 0.00000 0.00000 - H 0.32651 1.03665 -0.32418 0.00024 0.00071 -0.00029 534.39295 1315.53734 -861.75851 0.20109 0.00000 0.00000 0.00000 - H -0.04189 -0.38934 0.07201 -0.00065 0.00188 0.00044 209.72991 -544.60272 383.82287 0.19494 0.00000 0.00000 0.00000 -3 -time= 134.000 (fs) Energy= -17.47642 (Hartree) Temperature= 196.053 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29765 0.53037 0.23151 0.01299 0.00781 -0.00952 -540.32348 -599.11074 288.73927 -0.38757 0.00000 0.00000 0.00000 - H 0.33091 1.04894 -0.33209 -0.01182 -0.01061 0.01061 439.80410 1228.57629 -790.99995 0.19062 0.00000 0.00000 0.00000 - H -0.04118 -0.39508 0.07691 -0.00006 0.00312 -0.00013 71.08455 -573.92879 490.47478 0.19695 0.00000 0.00000 0.00000 -3 -time= 135.000 (fs) Energy= -17.47587 (Hartree) Temperature= 115.333 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30159 0.52502 0.23338 0.01786 0.01373 -0.01426 -394.30800 -534.50071 186.51880 -0.38356 0.00000 0.00000 0.00000 - H 0.33037 1.05635 -0.33565 -0.01751 -0.01645 0.01583 -53.62440 741.62578 -356.07248 0.18525 0.00000 0.00000 0.00000 - H -0.03961 -0.39893 0.08088 0.00055 0.00312 -0.00064 156.79008 -384.80295 396.45249 0.19831 0.00000 0.00000 0.00000 -3 -time= 136.000 (fs) Energy= -17.47601 (Hartree) Temperature= 35.943 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30267 0.52174 0.23292 0.01572 0.01383 -0.01259 -107.75639 -328.60621 -46.31095 -0.38449 0.00000 0.00000 0.00000 - H 0.32339 1.05724 -0.33345 -0.01595 -0.01559 0.01450 -698.32850 89.01255 220.37929 0.18605 0.00000 0.00000 0.00000 - H -0.03560 -0.39967 0.08250 0.00099 0.00210 -0.00093 401.01063 -73.91739 161.94740 0.19844 0.00000 0.00000 0.00000 -3 -time= 137.000 (fs) Energy= -17.47664 (Hartree) Temperature= 66.113 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30073 0.52098 0.22994 0.00721 0.00779 -0.00483 194.13004 -76.11244 -297.69813 -0.39009 0.00000 0.00000 0.00000 - H 0.31097 1.05250 -0.32638 -0.00739 -0.00801 0.00678 -1242.04788 -474.16741 706.93982 0.19293 0.00000 0.00000 0.00000 - H -0.02869 -0.39733 0.08138 0.00118 0.00057 -0.00094 691.24302 233.94394 -111.30611 0.19716 0.00000 0.00000 0.00000 -3 -time= 138.000 (fs) Energy= -17.47672 (Hartree) Temperature= 138.949 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29686 0.52210 0.22541 -0.00606 -0.00338 0.00746 387.22786 112.18174 -452.70849 -0.39902 0.00000 0.00000 0.00000 - H 0.29646 1.04540 -0.31753 0.00616 0.00458 -0.00564 -1450.54891 -709.79543 885.05089 0.20415 0.00000 0.00000 0.00000 - H -0.01964 -0.39312 0.07825 0.00111 -0.00088 -0.00074 904.70171 420.52025 -313.28419 0.19487 0.00000 0.00000 0.00000 -3 -time= 139.000 (fs) Energy= -17.47604 (Hartree) Temperature= 111.914 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29316 0.52344 0.22125 -0.01788 -0.01411 0.01862 370.35208 133.64010 -415.78995 -0.40713 0.00000 0.00000 0.00000 - H 0.28482 1.04083 -0.31148 0.01836 0.01625 -0.01698 -1163.83100 -457.44626 604.61824 0.21429 0.00000 0.00000 0.00000 - H -0.01022 -0.38908 0.07472 0.00095 -0.00178 -0.00051 942.57052 404.11978 -352.57432 0.19284 0.00000 0.00000 0.00000 -3 -time= 140.000 (fs) Energy= -17.47587 (Hartree) Temperature= 22.111 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29193 0.52297 0.21961 -0.01974 -0.01610 0.02051 122.57242 -46.66527 -164.40702 -0.40856 0.00000 0.00000 0.00000 - H 0.28008 1.04283 -0.31203 0.02028 0.01839 -0.01893 -474.24014 200.23184 -55.08167 0.21602 0.00000 0.00000 0.00000 - H -0.00247 -0.38734 0.07271 0.00091 -0.00188 -0.00044 775.07847 174.62007 -201.18271 0.19254 0.00000 0.00000 0.00000 -3 -time= 141.000 (fs) Energy= -17.47656 (Hartree) Temperature= 64.564 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29430 0.51966 0.22154 -0.01001 -0.00759 0.01141 -236.73782 -331.24939 193.01776 -0.40213 0.00000 0.00000 0.00000 - H 0.28212 1.05148 -0.31914 0.01036 0.00907 -0.00976 203.83371 864.69352 -710.62089 0.20785 0.00000 0.00000 0.00000 - H 0.00253 -0.38893 0.07325 0.00100 -0.00117 -0.00057 499.26005 -158.97016 53.32561 0.19428 0.00000 0.00000 0.00000 -3 -time= 142.000 (fs) Energy= -17.47678 (Hartree) Temperature= 199.836 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29935 0.51427 0.22621 0.00349 0.00448 -0.00136 -505.03506 -539.08007 466.99145 -0.39305 0.00000 0.00000 0.00000 - H 0.28668 1.06270 -0.32883 -0.00338 -0.00433 0.00323 455.97115 1122.16916 -969.09967 0.19619 0.00000 0.00000 0.00000 - H 0.00543 -0.39298 0.07572 0.00102 0.00014 -0.00073 290.27607 -405.65973 247.28146 0.19686 0.00000 0.00000 0.00000 -3 -time= 143.000 (fs) Energy= -17.47623 (Hartree) Temperature= 213.851 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30487 0.50876 0.23154 0.01319 0.01274 -0.01113 -551.85995 -550.96340 533.14845 -0.38640 0.00000 0.00000 0.00000 - H 0.28882 1.07149 -0.33640 -0.01336 -0.01424 0.01287 214.54133 878.78078 -757.16761 0.18759 0.00000 0.00000 0.00000 - H 0.00809 -0.39727 0.07836 0.00079 0.00166 -0.00071 265.54153 -428.83744 264.17352 0.19881 0.00000 0.00000 0.00000 -3 -time= 144.000 (fs) Energy= -17.47585 (Hartree) Temperature= 103.277 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30874 0.50495 0.23550 0.01684 0.01487 -0.01500 -387.82322 -380.40089 396.00250 -0.38419 0.00000 0.00000 0.00000 - H 0.28553 1.07455 -0.33882 -0.01684 -0.01758 0.01637 -329.49679 306.39236 -242.15151 0.18476 0.00000 0.00000 0.00000 - H 0.01226 -0.39946 0.07947 0.00026 0.00280 -0.00043 417.82595 -218.59862 110.69442 0.19943 0.00000 0.00000 0.00000 -3 -time= 145.000 (fs) Energy= -17.47622 (Hartree) Temperature= 31.244 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30982 0.50372 0.23693 0.01417 0.01082 -0.01248 -107.23605 -122.73797 142.61710 -0.38683 0.00000 0.00000 0.00000 - H 0.27619 1.07106 -0.33540 -0.01358 -0.01379 0.01328 -934.33066 -348.99969 342.39698 0.18815 0.00000 0.00000 0.00000 - H 0.01882 -0.39816 0.07815 -0.00040 0.00304 0.00008 655.19248 129.45809 -131.88348 0.19869 0.00000 0.00000 0.00000 -3 -time= 146.000 (fs) Energy= -17.47679 (Hartree) Temperature= 69.061 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30808 0.50480 0.23580 0.00547 0.00132 -0.00374 173.73668 107.84850 -112.85037 -0.39411 0.00000 0.00000 0.00000 - H 0.26250 1.06274 -0.32774 -0.00418 -0.00337 0.00399 -1368.62181 -831.96816 765.69649 0.19716 0.00000 0.00000 0.00000 - H 0.02751 -0.39341 0.07456 -0.00098 0.00211 0.00067 869.59028 475.10967 -358.38335 0.19696 0.00000 0.00000 0.00000 -3 -time= 147.000 (fs) Energy= -17.47660 (Hartree) Temperature= 116.768 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30468 0.50685 0.23325 -0.00654 -0.01064 0.00866 340.11427 204.91509 -254.66218 -0.40410 0.00000 0.00000 0.00000 - H 0.24820 1.05368 -0.31956 0.00846 0.01066 -0.00882 -1429.93466 -906.09354 817.62124 0.20900 0.00000 0.00000 0.00000 - H 0.03717 -0.38670 0.06987 -0.00124 0.00016 0.00116 965.95811 671.11755 -469.63897 0.19510 0.00000 0.00000 0.00000 -3 -time= 148.000 (fs) Energy= -17.47593 (Hartree) Temperature= 67.560 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30159 0.50785 0.23129 -0.01531 -0.01851 0.01777 308.35882 99.47372 -195.90872 -0.41164 0.00000 0.00000 0.00000 - H 0.23785 1.04912 -0.31557 0.01731 0.02081 -0.01810 -1035.23167 -456.46870 399.78912 0.21720 0.00000 0.00000 0.00000 - H 0.04600 -0.38066 0.06591 -0.00102 -0.00215 0.00132 883.00551 603.79984 -395.96080 0.19444 0.00000 0.00000 0.00000 -3 -time= 149.000 (fs) Energy= -17.47607 (Hartree) Temperature= 21.065 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30072 0.50602 0.23186 -0.01392 -0.01529 0.01633 87.62120 -183.04672 56.25176 -0.41133 0.00000 0.00000 0.00000 - H 0.23413 1.05252 -0.31866 0.01538 0.01928 -0.01641 -371.39504 340.70596 -309.27536 0.21549 0.00000 0.00000 0.00000 - H 0.05244 -0.37796 0.06442 -0.00040 -0.00385 0.00106 644.36407 270.38933 -149.12118 0.19584 0.00000 0.00000 0.00000 -3 -time= 150.000 (fs) Energy= -17.47674 (Hartree) Temperature= 114.622 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30258 0.50110 0.23549 -0.00391 -0.00324 0.00551 -186.54503 -491.23035 362.92994 -0.40380 0.00000 0.00000 0.00000 - H 0.23552 1.06279 -0.32742 0.00450 0.00735 -0.00513 138.25457 1027.14546 -876.08594 0.20525 0.00000 0.00000 0.00000 - H 0.05622 -0.37978 0.06586 0.00024 -0.00405 0.00057 377.40760 -182.14928 144.15126 0.19856 0.00000 0.00000 0.00000 -3 -time= 151.000 (fs) Energy= -17.47669 (Hartree) Temperature= 216.676 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30600 0.49466 0.24091 0.00731 0.00881 -0.00693 -341.40846 -644.29174 541.99707 -0.39451 0.00000 0.00000 0.00000 - H 0.23756 1.07524 -0.33723 -0.00719 -0.00641 0.00749 204.38291 1245.04651 -981.25381 0.19373 0.00000 0.00000 0.00000 - H 0.05855 -0.38504 0.06905 0.00042 -0.00249 0.00016 233.55236 -525.64251 319.41393 0.20078 0.00000 0.00000 0.00000 -3 -time= 152.000 (fs) Energy= -17.47610 (Hartree) Temperature= 169.260 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30896 0.48892 0.24595 0.01450 0.01507 -0.01503 -296.66140 -573.92686 504.59299 -0.38774 0.00000 0.00000 0.00000 - H 0.23620 1.08498 -0.34363 -0.01423 -0.01550 0.01546 -135.91128 973.69740 -639.46675 0.18643 0.00000 0.00000 0.00000 - H 0.06124 -0.39107 0.07206 0.00001 0.00024 0.00005 268.14680 -603.69754 300.21667 0.20131 0.00000 0.00000 0.00000 -3 -time= 153.000 (fs) Energy= -17.47592 (Hartree) Temperature= 57.354 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30983 0.48550 0.24881 0.01616 0.01435 -0.01666 -86.44348 -342.69384 285.57845 -0.38524 0.00000 0.00000 0.00000 - H 0.22945 1.08896 -0.34421 -0.01518 -0.01759 0.01688 -675.51367 398.19293 -58.22679 0.18516 0.00000 0.00000 0.00000 - H 0.06553 -0.39512 0.07329 -0.00073 0.00293 0.00023 429.76236 -404.46954 122.99294 0.20009 0.00000 0.00000 0.00000 -3 -time= 154.000 (fs) Energy= -17.47644 (Hartree) Temperature= 38.430 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30785 0.48479 0.24868 0.01190 0.00765 -0.01157 197.76609 -70.41250 -12.56727 -0.38768 0.00000 0.00000 0.00000 - H 0.21752 1.08661 -0.33901 -0.01016 -0.01229 0.01156 -1192.44949 -235.31569 519.55801 0.18991 0.00000 0.00000 0.00000 - H 0.07177 -0.39539 0.07209 -0.00134 0.00438 0.00049 623.86590 -27.63923 -119.31607 0.19777 0.00000 0.00000 0.00000 -3 -time= 155.000 (fs) Energy= -17.47687 (Hartree) Temperature= 118.393 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.30337 0.48603 0.24600 0.00235 -0.00365 -0.00037 448.38288 124.21009 -268.39695 -0.39485 0.00000 0.00000 0.00000 - H 0.20267 1.07996 -0.33040 -0.00020 -0.00042 0.00031 -1485.20706 -665.35349 861.36238 0.19965 0.00000 0.00000 0.00000 - H 0.07942 -0.39177 0.06887 -0.00140 0.00387 0.00062 765.33217 362.65791 -322.34163 0.19521 0.00000 0.00000 0.00000 -3 -time= 156.000 (fs) Energy= -17.47647 (Hartree) Temperature= 155.672 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29775 0.48748 0.24235 -0.00926 -0.01535 0.01318 561.52773 145.01437 -364.60290 -0.40414 0.00000 0.00000 0.00000 - H 0.18866 1.07345 -0.32267 0.01108 0.01374 -0.01293 -1400.73430 -650.73586 772.79887 0.21059 0.00000 0.00000 0.00000 - H 0.08733 -0.38588 0.06491 -0.00065 0.00147 0.00041 790.79643 588.42512 -395.37493 0.19355 0.00000 0.00000 0.00000 -3 -time= 157.000 (fs) Energy= -17.47594 (Hartree) Temperature= 83.203 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29302 0.48701 0.24006 -0.01609 -0.01938 0.02092 473.60348 -47.66051 -229.03298 -0.40970 0.00000 0.00000 0.00000 - H 0.17934 1.07228 -0.32046 0.01671 0.02120 -0.01993 -932.58716 -117.33582 220.81382 0.21577 0.00000 0.00000 0.00000 - H 0.09415 -0.38070 0.06201 0.00082 -0.00192 -0.00026 681.41899 517.92045 -290.70323 0.19393 0.00000 0.00000 0.00000 -3 -time= 158.000 (fs) Energy= -17.47633 (Hartree) Temperature= 56.856 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29081 0.48327 0.24100 -0.01337 -0.01098 0.01691 220.64414 -374.05108 93.71728 -0.40706 0.00000 0.00000 0.00000 - H 0.17599 1.07889 -0.32560 0.01232 0.01549 -0.01492 -334.97139 661.53426 -513.91074 0.21067 0.00000 0.00000 0.00000 - H 0.09911 -0.37912 0.06144 0.00247 -0.00467 -0.00122 496.55127 158.72823 -56.71372 0.19639 0.00000 0.00000 0.00000 -3 -time= 159.000 (fs) Energy= -17.47686 (Hartree) Temperature= 163.669 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29137 0.47686 0.24532 -0.00407 0.00373 0.00480 -56.15031 -640.70449 432.34988 -0.39847 0.00000 0.00000 0.00000 - H 0.17613 1.09083 -0.33535 0.00201 0.00113 -0.00221 14.30203 1193.86440 -974.16338 0.19920 0.00000 0.00000 0.00000 - H 0.10272 -0.38213 0.06302 0.00343 -0.00512 -0.00202 361.16895 -301.10822 157.77407 0.19927 0.00000 0.00000 0.00000 -3 -time= 160.000 (fs) Energy= -17.47658 (Hartree) Temperature= 227.326 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29349 0.47002 0.25142 0.00528 0.01489 -0.00698 -211.41136 -683.51307 610.10772 -0.38942 0.00000 0.00000 0.00000 - H 0.17563 1.10282 -0.34464 -0.00717 -0.01242 0.00965 -50.44084 1199.07247 -929.00719 0.18882 0.00000 0.00000 0.00000 - H 0.10639 -0.38816 0.06514 0.00304 -0.00273 -0.00221 366.20907 -603.64487 212.56780 0.20060 0.00000 0.00000 0.00000 -3 -time= 161.000 (fs) Energy= -17.47604 (Hartree) Temperature= 149.866 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29542 0.46510 0.25711 0.01136 0.01786 -0.01400 -193.37551 -492.55403 568.58711 -0.38352 0.00000 0.00000 0.00000 - H 0.17143 1.11018 -0.34944 -0.01170 -0.01964 0.01591 -419.54608 736.37865 -480.83764 0.18375 0.00000 0.00000 0.00000 - H 0.11139 -0.39406 0.06591 0.00146 0.00144 -0.00170 500.01313 -589.24642 76.76585 0.19977 0.00000 0.00000 0.00000 -3 -time= 162.000 (fs) Energy= -17.47610 (Hartree) Temperature= 53.926 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29579 0.46326 0.26073 0.01260 0.01331 -0.01447 -37.19596 -183.48167 361.95874 -0.38237 0.00000 0.00000 0.00000 - H 0.16251 1.11047 -0.34809 -0.01102 -0.01898 0.01536 -891.83417 28.25907 135.85142 0.18490 0.00000 0.00000 0.00000 - H 0.11814 -0.39665 0.06418 -0.00052 0.00533 -0.00075 675.63794 -259.31584 -173.35191 0.19747 0.00000 0.00000 0.00000 -3 -time= 163.000 (fs) Energy= -17.47668 (Hartree) Temperature= 56.973 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29400 0.46426 0.26170 0.00859 0.00309 -0.00820 179.39129 99.51275 97.14857 -0.38670 0.00000 0.00000 0.00000 - H 0.14978 1.10387 -0.34139 -0.00553 -0.01047 0.00806 -1273.25062 -659.27717 669.93419 0.19186 0.00000 0.00000 0.00000 - H 0.12626 -0.39415 0.05986 -0.00197 0.00707 0.00022 811.43968 250.21552 -432.22000 0.19484 0.00000 0.00000 0.00000 -3 -time= 164.000 (fs) Energy= -17.47688 (Hartree) Temperature= 116.099 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.29037 0.46663 0.26067 0.00006 -0.01005 0.00369 362.25412 237.15031 -103.20208 -0.39587 0.00000 0.00000 0.00000 - H 0.13572 1.09345 -0.33248 0.00333 0.00401 -0.00444 -1405.88018 -1041.86850 890.50876 0.20287 0.00000 0.00000 0.00000 - H 0.13480 -0.38684 0.05388 -0.00223 0.00571 0.00079 853.97651 731.06984 -597.64263 0.19300 0.00000 0.00000 0.00000 -3 -time= 165.000 (fs) Energy= -17.47633 (Hartree) Temperature= 107.772 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28616 0.46818 0.25940 -0.00916 -0.01985 0.01595 421.94265 154.47557 -126.75961 -0.40607 0.00000 0.00000 0.00000 - H 0.12372 1.08455 -0.32612 0.01143 0.01812 -0.01658 -1200.30234 -890.90500 636.30293 0.21297 0.00000 0.00000 0.00000 - H 0.14266 -0.37718 0.04794 -0.00108 0.00153 0.00071 785.90092 965.62629 -594.32665 0.19310 0.00000 0.00000 0.00000 -3 -time= 166.000 (fs) Energy= -17.47608 (Hartree) Temperature= 51.073 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28299 0.46682 0.26013 -0.01288 -0.01862 0.01968 316.31229 -135.39142 73.30634 -0.41093 0.00000 0.00000 0.00000 - H 0.11639 1.08231 -0.32642 0.01301 0.02222 -0.01968 -733.09896 -223.94336 -30.43119 0.21521 0.00000 0.00000 0.00000 - H 0.14903 -0.36902 0.04384 0.00105 -0.00380 -0.00003 637.20338 815.63294 -410.11623 0.19572 0.00000 0.00000 0.00000 -3 -time= 167.000 (fs) Energy= -17.47662 (Hartree) Temperature= 106.326 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28200 0.46194 0.26421 -0.00880 -0.00572 0.01171 99.60866 -487.64713 408.14780 -0.40746 0.00000 0.00000 0.00000 - H 0.11351 1.08809 -0.33367 0.00681 0.01308 -0.01090 -287.56075 578.26674 -724.81061 0.20770 0.00000 0.00000 0.00000 - H 0.15397 -0.36565 0.04246 0.00301 -0.00762 -0.00099 494.11605 337.22413 -137.41175 0.19976 0.00000 0.00000 0.00000 -3 -time= 168.000 (fs) Energy= -17.47690 (Hartree) Temperature= 237.233 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28301 0.45503 0.27108 -0.00039 0.00935 -0.00175 -101.08279 -691.01758 686.51598 -0.39909 0.00000 0.00000 0.00000 - H 0.11210 1.09850 -0.34384 -0.00206 -0.00182 0.00283 -141.30583 1040.61655 -1016.73600 0.19636 0.00000 0.00000 0.00000 - H 0.15850 -0.36785 0.04305 0.00345 -0.00771 -0.00142 453.22950 -219.73039 58.73008 0.20273 0.00000 0.00000 0.00000 -3 -time= 169.000 (fs) Energy= -17.47646 (Hartree) Temperature= 246.891 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28480 0.44871 0.27867 0.00758 0.01759 -0.01333 -179.18527 -632.75385 759.31716 -0.39082 0.00000 0.00000 0.00000 - H 0.10875 1.10832 -0.35178 -0.00851 -0.01371 0.01357 -334.89573 982.85683 -793.80451 0.18791 0.00000 0.00000 0.00000 - H 0.16381 -0.37352 0.04377 0.00188 -0.00388 -0.00086 530.80130 -567.17795 72.31226 0.20291 0.00000 0.00000 0.00000 -3 -time= 170.000 (fs) Energy= -17.47606 (Hartree) Temperature= 131.286 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28586 0.44500 0.28472 0.01258 0.01696 -0.01907 -106.34935 -370.62418 605.10756 -0.38571 0.00000 0.00000 0.00000 - H 0.10156 1.11348 -0.35406 -0.01076 -0.01858 0.01785 -719.23569 515.59375 -228.93565 0.18516 0.00000 0.00000 0.00000 - H 0.17039 -0.37903 0.04304 -0.00093 0.00175 0.00045 657.98130 -550.61490 -73.49235 0.20055 0.00000 0.00000 0.00000 -3 -time= 171.000 (fs) Energy= -17.47629 (Hartree) Temperature= 49.875 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28504 0.44447 0.28774 0.01317 0.00935 -0.01756 81.99662 -52.85874 301.23818 -0.38536 0.00000 0.00000 0.00000 - H 0.09043 1.11212 -0.34990 -0.00878 -0.01554 0.01498 -1113.11988 -136.10906 416.76724 0.18831 0.00000 0.00000 0.00000 - H 0.17787 -0.38104 0.04020 -0.00353 0.00634 0.00187 747.94507 -201.24230 -284.13405 0.19705 0.00000 0.00000 0.00000 -3 -time= 172.000 (fs) Energy= -17.47680 (Hartree) Temperature= 82.360 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.28189 0.44625 0.28743 0.00876 -0.00278 -0.00889 315.41237 177.55063 -30.27841 -0.39045 0.00000 0.00000 0.00000 - H 0.07677 1.10510 -0.34102 -0.00319 -0.00503 0.00538 -1365.98956 -702.14380 888.04220 0.19653 0.00000 0.00000 0.00000 - H 0.18540 -0.37794 0.03561 -0.00472 0.00784 0.00271 753.40881 310.11304 -458.27146 0.19392 0.00000 0.00000 0.00000 -3 -time= 173.000 (fs) Energy= -17.47676 (Hartree) Temperature= 144.978 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.27683 0.44844 0.28487 0.00032 -0.01550 0.00493 505.93542 218.93982 -256.49342 -0.39969 0.00000 0.00000 0.00000 - H 0.06304 1.09610 -0.33135 0.00421 0.00998 -0.00828 -1372.72044 -900.17321 966.68244 0.20724 0.00000 0.00000 0.00000 - H 0.19211 -0.37048 0.03050 -0.00386 0.00553 0.00252 671.27009 745.58252 -511.28828 0.19245 0.00000 0.00000 0.00000 -3 -time= 174.000 (fs) Energy= -17.47622 (Hartree) Temperature= 126.435 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.27111 0.44874 0.28220 -0.00795 -0.02182 0.01679 572.10949 30.22109 -266.66103 -0.40835 0.00000 0.00000 0.00000 - H 0.05194 1.09060 -0.32588 0.00950 0.02159 -0.01885 -1110.35332 -549.59347 546.54008 0.21468 0.00000 0.00000 0.00000 - H 0.19748 -0.36171 0.02650 -0.00105 0.00017 0.00117 536.10109 876.91795 -399.86523 0.19367 0.00000 0.00000 0.00000 -3 -time= 175.000 (fs) Energy= -17.47624 (Hartree) Temperature= 88.727 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26626 0.44550 0.28178 -0.01119 -0.01491 0.01840 485.26328 -324.23633 -42.34105 -0.41043 0.00000 0.00000 0.00000 - H 0.04481 1.09288 -0.32784 0.00886 0.02082 -0.01829 -712.68247 227.60694 -195.41172 0.21300 0.00000 0.00000 0.00000 - H 0.20162 -0.35572 0.02494 0.00268 -0.00591 -0.00097 414.58386 599.54220 -156.24989 0.19744 0.00000 0.00000 0.00000 -3 -time= 176.000 (fs) Energy= -17.47677 (Hartree) Temperature= 154.606 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26325 0.43897 0.28468 -0.00855 0.00137 0.00914 300.84137 -652.75970 290.61378 -0.40481 0.00000 0.00000 0.00000 - H 0.04049 1.10258 -0.33590 0.00332 0.00802 -0.00718 -431.68934 970.48556 -806.55940 0.20318 0.00000 0.00000 0.00000 - H 0.20554 -0.35546 0.02579 0.00542 -0.00937 -0.00290 391.70082 26.17518 84.97189 0.20163 0.00000 0.00000 0.00000 -3 -time= 177.000 (fs) Energy= -17.47679 (Hartree) Temperature= 228.869 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26204 0.43144 0.29005 -0.00266 0.01561 -0.00354 120.97410 -752.68939 536.24045 -0.39560 0.00000 0.00000 0.00000 - H 0.03625 1.11519 -0.34519 -0.00263 -0.00757 0.00603 -424.56469 1261.00430 -928.23370 0.19220 0.00000 0.00000 0.00000 - H 0.21056 -0.36085 0.02753 0.00544 -0.00783 -0.00351 502.20366 -539.74539 174.03012 0.20341 0.00000 0.00000 0.00000 -3 -time= 178.000 (fs) Energy= -17.47632 (Hartree) Temperature= 179.870 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26178 0.42570 0.29579 0.00347 0.02033 -0.01313 25.52607 -574.53641 574.35444 -0.38726 0.00000 0.00000 0.00000 - H 0.02981 1.12534 -0.35085 -0.00601 -0.01817 0.01465 -643.56782 1014.87302 -566.40815 0.18553 0.00000 0.00000 0.00000 - H 0.21737 -0.36884 0.02819 0.00268 -0.00189 -0.00251 680.55149 -798.75244 65.88546 0.20172 0.00000 0.00000 0.00000 -3 -time= 179.000 (fs) Energy= -17.47611 (Hartree) Temperature= 76.993 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.26137 0.42333 0.29991 0.00760 0.01594 -0.01655 41.62242 -236.65682 411.66504 -0.38260 0.00000 0.00000 0.00000 - H 0.02045 1.12925 -0.35037 -0.00627 -0.02083 0.01641 -936.38958 391.03396 48.13838 0.18483 0.00000 0.00000 0.00000 - H 0.22552 -0.37505 0.02654 -0.00124 0.00522 -0.00062 815.82126 -621.23397 -164.65334 0.19777 0.00000 0.00000 0.00000 -3 -time= 180.000 (fs) Energy= -17.47645 (Hartree) Temperature= 47.880 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.25987 0.42423 0.30128 0.00810 0.00527 -0.01306 149.59842 89.76571 137.43555 -0.38331 0.00000 0.00000 0.00000 - H 0.00883 1.12562 -0.34392 -0.00373 -0.01510 0.01111 -1161.83927 -362.52458 644.69287 0.18979 0.00000 0.00000 0.00000 - H 0.23390 -0.37598 0.02248 -0.00436 0.01011 0.00115 837.68720 -92.34199 -406.24889 0.19352 0.00000 0.00000 0.00000 -3 -time= 181.000 (fs) Energy= -17.47682 (Hartree) Temperature= 98.539 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.25692 0.42690 0.30002 0.00433 -0.00843 -0.00256 295.14676 267.32715 -125.92189 -0.38982 0.00000 0.00000 0.00000 - H -0.00343 1.11613 -0.33411 0.00081 -0.00209 -0.00023 -1225.42918 -948.95832 981.30365 0.19912 0.00000 0.00000 0.00000 - H 0.24134 -0.37035 0.01688 -0.00528 0.01073 0.00198 743.53813 562.22529 -560.26278 0.19070 0.00000 0.00000 0.00000 -3 -time= 182.000 (fs) Energy= -17.47657 (Hartree) Temperature= 124.005 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.25287 0.42906 0.29753 -0.00240 -0.02004 0.01111 404.58498 215.42935 -249.01527 -0.39991 0.00000 0.00000 0.00000 - H -0.01430 1.10533 -0.32543 0.00554 0.01345 -0.01351 -1087.35304 -1080.93480 867.47877 0.20927 0.00000 0.00000 0.00000 - H 0.24716 -0.35974 0.01122 -0.00349 0.00669 0.00143 581.89692 1061.51808 -565.62249 0.19064 0.00000 0.00000 0.00000 -3 -time= 183.000 (fs) Energy= -17.47615 (Hartree) Temperature= 80.184 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24874 0.42839 0.29610 -0.00853 -0.02138 0.01999 413.58414 -66.47191 -143.31238 -0.40806 0.00000 0.00000 0.00000 - H -0.02223 1.09892 -0.32255 0.00754 0.02213 -0.02055 -792.73785 -640.09417 288.59277 0.21404 0.00000 0.00000 0.00000 - H 0.25147 -0.34804 0.00713 0.00056 -0.00067 -0.00044 431.78987 1169.48143 -408.87545 0.19402 0.00000 0.00000 0.00000 -3 -time= 184.000 (fs) Energy= -17.47639 (Hartree) Temperature= 87.103 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24568 0.42387 0.29774 -0.01089 -0.00910 0.01742 305.61150 -451.75066 163.82468 -0.40924 0.00000 0.00000 0.00000 - H -0.02719 1.10022 -0.32717 0.00527 0.01721 -0.01553 -496.56952 129.15611 -462.57684 0.20952 0.00000 0.00000 0.00000 - H 0.25532 -0.33988 0.00543 0.00507 -0.00804 -0.00284 384.25060 816.31177 -169.95235 0.19972 0.00000 0.00000 0.00000 -3 -time= 185.000 (fs) Energy= -17.47678 (Hartree) Temperature= 192.922 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24442 0.41673 0.30285 -0.00871 0.00827 0.00596 125.63960 -714.77602 511.43209 -0.40381 0.00000 0.00000 0.00000 - H -0.03094 1.10762 -0.33636 0.00072 0.00303 -0.00252 -374.98528 740.49914 -919.01192 0.19929 0.00000 0.00000 0.00000 - H 0.26028 -0.33803 0.00542 0.00733 -0.01119 -0.00424 496.32020 184.72478 -1.48822 0.20452 0.00000 0.00000 0.00000 -3 -time= 186.000 (fs) Energy= -17.47664 (Hartree) Temperature= 245.350 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24491 0.40977 0.31000 -0.00305 0.01893 -0.00670 -48.25233 -696.07391 714.94548 -0.39577 0.00000 0.00000 0.00000 - H -0.03571 1.11643 -0.34482 -0.00314 -0.01077 0.00991 -476.33603 881.07406 -845.70160 0.19022 0.00000 0.00000 0.00000 - H 0.26748 -0.34178 0.00529 0.00557 -0.00804 -0.00342 720.31742 -374.92431 -12.79598 0.20555 0.00000 0.00000 0.00000 -3 -time= 187.000 (fs) Energy= -17.47626 (Hartree) Temperature= 174.632 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24635 0.40548 0.31691 0.00369 0.01901 -0.01564 -144.13961 -428.93783 691.25864 -0.38892 0.00000 0.00000 0.00000 - H -0.04279 1.12201 -0.34840 -0.00499 -0.01832 0.01670 -707.96398 557.43016 -357.43962 0.18622 0.00000 0.00000 0.00000 - H 0.27666 -0.34743 0.00348 0.00070 -0.00062 -0.00068 917.60717 -564.18451 -180.90412 0.20270 0.00000 0.00000 0.00000 -3 -time= 188.000 (fs) Energy= -17.47620 (Hartree) Temperature= 80.811 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24759 0.40469 0.32162 0.00894 0.01111 -0.01837 -123.99902 -78.87991 470.19141 -0.38596 0.00000 0.00000 0.00000 - H -0.05214 1.12146 -0.34553 -0.00480 -0.01794 0.01654 -935.78525 -54.22172 286.12105 0.18795 0.00000 0.00000 0.00000 - H 0.28636 -0.35047 -0.00045 -0.00459 0.00676 0.00258 970.06043 -304.72631 -392.72497 0.19802 0.00000 0.00000 0.00000 -3 -time= 189.000 (fs) Energy= -17.47655 (Hartree) Temperature= 57.916 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24755 0.40656 0.32310 0.01035 -0.00093 -0.01366 3.94093 187.20493 148.10798 -0.38843 0.00000 0.00000 0.00000 - H -0.06279 1.11442 -0.33730 -0.00292 -0.00979 0.00960 -1064.78155 -704.60894 823.72636 0.19462 0.00000 0.00000 0.00000 - H 0.29487 -0.34787 -0.00587 -0.00789 0.01065 0.00491 851.29252 260.59432 -542.42745 0.19381 0.00000 0.00000 0.00000 -3 -time= 190.000 (fs) Energy= -17.47675 (Hartree) Temperature= 92.071 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24568 0.40919 0.32164 0.00743 -0.01377 -0.00243 187.14941 263.00356 -145.49858 -0.39611 0.00000 0.00000 0.00000 - H -0.07330 1.10335 -0.32698 -0.00008 0.00414 -0.00239 -1050.57541 -1106.79800 1032.03529 0.20432 0.00000 0.00000 0.00000 - H 0.30108 -0.33922 -0.01152 -0.00790 0.00959 0.00547 621.11545 864.75224 -564.89787 0.19179 0.00000 0.00000 0.00000 -3 -time= 191.000 (fs) Energy= -17.47644 (Hartree) Temperature= 103.306 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.24218 0.41027 0.31883 0.00138 -0.02179 0.01076 350.06482 107.57690 -281.28435 -0.40594 0.00000 0.00000 0.00000 - H -0.08236 1.09320 -0.31922 0.00231 0.01791 -0.01420 -906.12049 -1014.97636 775.99440 0.21275 0.00000 0.00000 0.00000 - H 0.30489 -0.32697 -0.01586 -0.00442 0.00381 0.00394 380.46631 1224.69865 -433.63427 0.19318 0.00000 0.00000 0.00000 -3 -time= 192.000 (fs) Energy= -17.47622 (Hartree) Temperature= 85.929 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23792 0.40793 0.31696 -0.00495 -0.01791 0.01752 426.10294 -233.02397 -187.36573 -0.41234 0.00000 0.00000 0.00000 - H -0.08945 1.08915 -0.31792 0.00261 0.02251 -0.01787 -709.22844 -405.24936 130.02998 0.21422 0.00000 0.00000 0.00000 - H 0.30734 -0.31557 -0.01773 0.00147 -0.00460 0.00069 245.70060 1140.24327 -186.93729 0.19812 0.00000 0.00000 0.00000 -3 -time= 193.000 (fs) Energy= -17.47650 (Hartree) Temperature= 126.030 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23403 0.40200 0.31777 -0.00880 -0.00280 0.01365 388.32595 -593.54535 81.87320 -0.41155 0.00000 0.00000 0.00000 - H -0.09535 1.09313 -0.32332 0.00076 0.01428 -0.01044 -589.74863 397.74427 -539.88750 0.20714 0.00000 0.00000 0.00000 - H 0.31043 -0.30948 -0.01716 0.00700 -0.01158 -0.00280 308.83866 608.77123 56.55161 0.20441 0.00000 0.00000 0.00000 -3 -time= 194.000 (fs) Energy= -17.47673 (Hartree) Temperature= 197.749 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23142 0.39439 0.32139 -0.00837 0.01325 0.00293 261.29815 -761.01975 361.49674 -0.40466 0.00000 0.00000 0.00000 - H -0.10171 1.10256 -0.33154 -0.00150 -0.00047 0.00219 -636.16721 943.53691 -822.89649 0.19655 0.00000 0.00000 0.00000 - H 0.31613 -0.31067 -0.01566 0.00873 -0.01280 -0.00437 569.86147 -118.78044 149.73961 0.20811 0.00000 0.00000 0.00000 -3 -time= 195.000 (fs) Energy= -17.47654 (Hartree) Temperature= 186.337 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23032 0.38800 0.32633 -0.00389 0.02029 -0.00843 110.07467 -639.25411 494.34649 -0.39548 0.00000 0.00000 0.00000 - H -0.10988 1.11258 -0.33757 -0.00271 -0.01310 0.01244 -817.61506 1001.59871 -602.86411 0.18862 0.00000 0.00000 0.00000 - H 0.32505 -0.31735 -0.01520 0.00531 -0.00721 -0.00299 891.85260 -668.03793 46.60775 0.20686 0.00000 0.00000 0.00000 -3 -time= 196.000 (fs) Energy= -17.47627 (Hartree) Temperature= 102.693 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23021 0.38481 0.33054 0.00239 0.01722 -0.01581 11.30152 -318.35788 420.37889 -0.38789 0.00000 0.00000 0.00000 - H -0.12006 1.11873 -0.33811 -0.00265 -0.01902 0.01667 -1017.99599 614.95792 -54.04683 0.18608 0.00000 0.00000 0.00000 - H 0.33591 -0.32500 -0.01684 -0.00108 0.00181 0.00030 1086.50142 -764.71972 -164.11100 0.20181 0.00000 0.00000 0.00000 -3 -time= 197.000 (fs) Energy= -17.47630 (Hartree) Temperature= 46.993 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.23005 0.38505 0.33232 0.00725 0.00756 -0.01638 15.29069 23.46547 178.18723 -0.38479 0.00000 0.00000 0.00000 - H -0.13138 1.11839 -0.33256 -0.00167 -0.01701 0.01414 -1131.23808 -33.10895 555.48250 0.18892 0.00000 0.00000 0.00000 - H 0.34642 -0.32887 -0.02044 -0.00693 0.00950 0.00352 1050.55664 -387.47758 -360.05919 0.19587 0.00000 0.00000 0.00000 -3 -time= 198.000 (fs) Energy= -17.47661 (Hartree) Temperature= 67.040 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.22885 0.38742 0.33104 0.00863 -0.00529 -0.00942 120.12609 237.25437 -127.69066 -0.38754 0.00000 0.00000 0.00000 - H -0.14248 1.11158 -0.32279 -0.00023 -0.00749 0.00544 -1110.08679 -681.05781 976.92661 0.19607 0.00000 0.00000 0.00000 - H 0.35454 -0.32617 -0.02506 -0.00972 0.01279 0.00518 812.46196 269.77452 -461.61077 0.19148 0.00000 0.00000 0.00000 -3 -time= 199.000 (fs) Energy= -17.47669 (Hartree) Temperature= 114.738 (Given Temp.= 300.000) Cell_Vectors= 9.91296 0.00000 0.00000 0.00000 8.92167 0.00000 0.00000 0.00000 8.67384 - O -0.22608 0.38980 0.32741 0.00592 -0.01731 0.00330 277.12067 238.18174 -362.82684 -0.39534 0.00000 0.00000 0.00000 - H -0.15219 1.10126 -0.31259 0.00107 0.00667 -0.00688 -970.87801 -1032.66133 1020.31741 0.20509 0.00000 0.00000 0.00000 - H 0.35939 -0.31701 -0.02937 -0.00834 0.01060 0.00458 484.64459 916.49569 -431.06485 0.19025 0.00000 0.00000 0.00000 diff --git a/tests/test_openmx.py b/tests/test_openmx.py index faabaa3b..c7c69b20 100644 --- a/tests/test_openmx.py +++ b/tests/test_openmx.py @@ -3,14 +3,7 @@ import numpy as np from context import dpdata -bohr2ang = dpdata.unit.LengthConversion("bohr", "angstrom").value() - -### testing result ### -# ['C', 'H'] -# [1, 4] -# [0 1 1 1 1] - -class TestOPENMXProps: +class TestOPENMXTRAJProps: def test_atom_names(self): self.assertEqual(self.system.data["atom_names"], ["C", "H"]) @@ -35,15 +28,11 @@ def test_coord(self): with open("openmx/Methane.md") as md_file: lines = md_file.readlines() lines = lines[-5:] - atom_names=["C","H"] coords=[] - for index, line in enumerate(lines): - for atom_name in atom_names: - atom_name += " " - if atom_name in line: - parts = line.split() - for_line = [float(parts[1]), float(parts[2]), float(parts[3])] - coords.append(for_line) + for line in lines: + parts=line.split() + for_line = [float(parts[1]), float(parts[2]), float(parts[3])] + coords.append(for_line) coords=np.array(coords) celll=10.0 ## Applying PBC ## @@ -57,14 +46,13 @@ def test_coord(self): self.system["coords"][-1][ii][jj], coords[ii][jj] ) -class TestOPENMXTraj(unittest.TestCase, TestOPENMXProps): +class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): self.system = dpdata.System("openmx/Methane", fmt="openmx") -class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXProps): +class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx") if __name__ == "__main__": - # pass unittest.main() diff --git a/tests/test_qe_cp_traj.py b/tests/test_qe_cp_traj.py index d8653aa7..6a963106 100644 --- a/tests/test_qe_cp_traj.py +++ b/tests/test_qe_cp_traj.py @@ -67,27 +67,4 @@ def test_case_null(self): if __name__ == "__main__": - with open("qe.traj/oh-md.pos") as fp: - lines = fp.read().rstrip("\n").split("\n") - lines = lines[-191:] - # print(len(lines)) - coords = [] - for ii in lines: - coords.append([float(jj) for jj in ii.split()]) - coords = bohr2ang * np.array(coords) - print(coords.shape) - celll = bohr2ang * 23.5170 - for ii in range(coords.shape[0]): - # print(coords.shape[0]) - for jj in range(coords[ii].size): - # print(coords[ii].size) - if coords[ii][jj] < 0: - coords[ii][jj] += celll - elif coords[ii][jj] >= celll: - coords[ii][jj] -= celll - # print(coords[ii][jj]) - # self.assertAlmostEqual( - # self.system["coords"][-1][ii][jj], coords[ii][jj] - # ) - pass - # unittest.main() + unittest.main() From db75d97be563364383e0ca09654bba1332d39f47 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Sat, 2 Dec 2023 23:22:45 +0900 Subject: [PATCH 05/10] Delete some comments --- dpdata/openmx/omx.py | 26 ++++---------------------- 1 file changed, 4 insertions(+), 22 deletions(-) diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py index 5fdbcfce..54f8ead4 100644 --- a/dpdata/openmx/omx.py +++ b/dpdata/openmx/omx.py @@ -19,30 +19,19 @@ from collections import OrderedDict -# | key | type | dimension | are labels | description -# | --- | --- | --- | --- | --- -# | 'atom_names' | list of str | ntypes | False | The name of each atom type -# | 'atom_numbs' | list of int | ntypes | False | The number of atoms of each atom type -# | 'atom_types' | np.ndarray | natoms | False | Array assigning type to each atom -# | 'cells' | np.ndarray | nframes x 3 x 3 | False | The cell tensor of each frame -# | 'coords' | np.ndarray | nframes x natoms x 3 | False | The atom coordinates -# | 'energies' | np.ndarray | nframes | True | The frame energies -# | 'forces' | np.ndarray | nframes x natoms x 3 | True | The atom forces -# | 'virials' | np.ndarray | nframes x 3 x 3 | True | The virial tensor of each frame - -# // iterout.c from OpenMX soure code +### iterout.c from OpenMX soure code: column numbers and physical quantities ### # /* 1: */ -# /* 5,6,7: force */ +# /* 2,3,4: */ +# /* 5,6,7: force * # /* 8: x-component of velocity */ # /* 9: y-component of velocity */ # /* 10: z-component of velocity */ # /* 11: Net charge, electron charge is defined to be negative. */ # /* 12: magnetic moment (muB) */ -# /* 13,14: angles of spin */ +# /* 13,14: angles of spin */ # load atom_names, atom_numbs, atom_types, cells def load_param_file(fname, mdname): - ### future request: read from .md not .dat ### with open(fname) as dat_file: lines = dat_file.readlines() atom_names = [] @@ -172,14 +161,7 @@ def to_system_label(fname, mdname, data): print(atom_names) print(atom_numbs) print(atom_types) - # print(cells) # print(cells.shape) # print(coords.shape) - # print(data["coords"].shape) - # print(data["cells"]) - # print(data["cells"].shape) - # print(csteps) - # print(energy) # print(len(energy)) - # print(force) # print(force.shape) \ No newline at end of file From 9bb08e20c82ac2d9de8696f642752313a490fea3 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Sun, 3 Dec 2023 12:16:05 +0900 Subject: [PATCH 06/10] functionalize common processes in omx.py. --- dpdata/openmx/omx.py | 69 ++++++++++++++++++++++++++-------------- dpdata/plugins/openmx.py | 2 +- 2 files changed, 46 insertions(+), 25 deletions(-) diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py index 54f8ead4..661cea7d 100644 --- a/dpdata/openmx/omx.py +++ b/dpdata/openmx/omx.py @@ -30,10 +30,7 @@ # /* 12: magnetic moment (muB) */ # /* 13,14: angles of spin */ -# load atom_names, atom_numbs, atom_types, cells -def load_param_file(fname, mdname): - with open(fname) as dat_file: - lines = dat_file.readlines() +def load_atom(lines): atom_names = [] atom_names_mode = False for line in lines: @@ -64,9 +61,9 @@ def load_param_file(fname, mdname): atom_numbs[i] += 1 atom_types.append(i) atom_types=np.array(atom_types) + return atom_names, atom_types, atom_numbs - with open(mdname) as md_file: - lines = md_file.readlines() +def load_cells(lines): cell, cells = [], [] for index, line in enumerate(lines): if "Cell_Vectors=" in line: @@ -77,12 +74,20 @@ def load_param_file(fname, mdname): cells.append(cell) cell = [] cells = np.array(cells) - return atom_names, atom_numbs, atom_types, cells + return cells + +# load atom_names, atom_numbs, atom_types, cells +def load_param_file(fname, mdname): + with open(fname) as dat_file: + lines = dat_file.readlines() + atom_names, atom_types, atom_numbs=load_atom(lines) -# load coords, energies, forces -def load_data(mdname, atom_names, natoms): with open(mdname) as md_file: lines = md_file.readlines() + cells=load_cells(lines) + return atom_names, atom_numbs, atom_types, cells + +def load_coords(lines,atom_names,natoms): cnt = 0 coord, coords = [], [] for index, line in enumerate(lines): @@ -100,6 +105,12 @@ def load_data(mdname, atom_names, natoms): cnt = 0 coord = [] coords = np.array(coords) + return coords + +def load_data(mdname, atom_names, natoms): + with open(mdname) as md_file: + lines = md_file.readlines() + coords=load_coords(lines, atom_names, natoms) steps = [str(i) for i in range(1, coords.shape[0] + 1)] return coords, steps @@ -119,20 +130,23 @@ def to_system_data(fname, mdname): data["orig"] = np.zeros(3) return data, steps - -def to_system_label(fname, mdname, data): - atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) - with open(mdname) as md_file: - lines = md_file.readlines() - cnt = 0 +def load_energy(lines): energy = [] - field, fields = [], [] - for index, line in enumerate(lines): + for line in lines: if "time=" in line: parts = line.split() ene_line = float(parts[4]) # Hartree energy.append(ene_line) continue + energy = energy_convert * np.array(energy) # Hartree -> eV + return energy + +def load_force(lines,atom_names,atom_numbs): + cnt = 0 + field, fields = [], [] + for index, line in enumerate(lines): + if "time=" in line: + continue for atom_name in atom_names: atom_name += " " if atom_name in line: @@ -140,24 +154,31 @@ def to_system_label(fname, mdname, data): parts = line.split() for_line = [float(parts[4]), float(parts[5]), float(parts[6])] field.append(for_line) - if cnt == np.sum(data["atom_numbs"]): + if cnt == np.sum(atom_numbs): fields.append(field) cnt = 0 field = [] - energy = energy_convert * np.array(energy) # Hartree -> eV force = force_convert * np.array(fields) + return force + +# load energy, force +def to_system_label(fname, mdname): + atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) + with open(mdname) as md_file: + lines = md_file.readlines() + energy=load_energy(lines) + force=load_force(lines,atom_names,atom_numbs) return energy, force if __name__ == "__main__": - label = 1 - file_name = "Methane" - fname = f"../../{label}0.data/{file_name}.dat" - mdname = f"../../{label}0.data/{file_name}.md" + file_name = "Cdia" + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) coords, steps = load_data(mdname, atom_names, np.sum(atom_numbs)) data, steps = to_system_data(fname, mdname) - energy, force = to_system_label(fname, mdname, data) + energy, force = to_system_label(fname, mdname) print(atom_names) print(atom_numbs) print(atom_types) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py index dfe3c222..49221e48 100644 --- a/dpdata/plugins/openmx.py +++ b/dpdata/plugins/openmx.py @@ -31,6 +31,6 @@ def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): data["cells"], ) data["energies"], data["forces"] = dpdata.openmx.omx.to_system_label( - fname, mdname, data + fname, mdname ) return data From 7e75cea91a5586dc1faeb1cec54ce9d9edc965df Mon Sep 17 00:00:00 2001 From: shigetomo Date: Tue, 5 Dec 2023 10:56:32 +0900 Subject: [PATCH 07/10] Apply ruff format --- dpdata/openmx/omx.py | 2 -- dpdata/plugins/openmx.py | 1 + tests/test_openmx.py | 1 + 3 files changed, 2 insertions(+), 2 deletions(-) diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py index 661cea7d..07d5ad9a 100644 --- a/dpdata/openmx/omx.py +++ b/dpdata/openmx/omx.py @@ -1,6 +1,4 @@ #!/usr/bin/python3 -import warnings - import numpy as np from ..unit import ( diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py index 49221e48..181b6381 100644 --- a/dpdata/plugins/openmx.py +++ b/dpdata/plugins/openmx.py @@ -2,6 +2,7 @@ import dpdata.openmx.omx from dpdata.format import Format + @Format.register("openmx") class OPENMXFormat(Format): @Format.post("rot_lower_triangular") diff --git a/tests/test_openmx.py b/tests/test_openmx.py index c7c69b20..f2815b14 100644 --- a/tests/test_openmx.py +++ b/tests/test_openmx.py @@ -3,6 +3,7 @@ import numpy as np from context import dpdata + class TestOPENMXTRAJProps: def test_atom_names(self): self.assertEqual(self.system.data["atom_names"], ["C", "H"]) From 12df3484a98e7233df4d48b34d638ea570575a47 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Tue, 5 Dec 2023 12:43:21 +0900 Subject: [PATCH 08/10] fixed with pre-commit --- dpdata/openmx/omx.py | 37 ++++++++++++++++++++++++------------- dpdata/plugins/openmx.py | 16 ++++++---------- tests/test_openmx.py | 13 ++++++++----- 3 files changed, 38 insertions(+), 28 deletions(-) diff --git a/dpdata/openmx/omx.py b/dpdata/openmx/omx.py index 07d5ad9a..5724430a 100644 --- a/dpdata/openmx/omx.py +++ b/dpdata/openmx/omx.py @@ -20,13 +20,14 @@ ### iterout.c from OpenMX soure code: column numbers and physical quantities ### # /* 1: */ # /* 2,3,4: */ -# /* 5,6,7: force * +# /* 5,6,7: force * # /* 8: x-component of velocity */ # /* 9: y-component of velocity */ # /* 10: z-component of velocity */ # /* 11: Net charge, electron charge is defined to be negative. */ # /* 12: magnetic moment (muB) */ -# /* 13,14: angles of spin */ +# /* 13,14: angles of spin */ + def load_atom(lines): atom_names = [] @@ -40,9 +41,11 @@ def load_atom(lines): parts = line.split() atom_names.append(parts[1]) natoms = len(atom_names) - atom_names_original=atom_names + atom_names_original = atom_names atom_names = list(OrderedDict.fromkeys(set(atom_names))) # Python>=3.7 - atom_names = sorted(atom_names, key=atom_names_original.index) # Unique ordering of atomic species + atom_names = sorted( + atom_names, key=atom_names_original.index + ) # Unique ordering of atomic species ntypes = len(atom_names) atom_numbs = [0] * ntypes atom_types = [] @@ -58,9 +61,10 @@ def load_atom(lines): if parts[1] == atom_name: atom_numbs[i] += 1 atom_types.append(i) - atom_types=np.array(atom_types) + atom_types = np.array(atom_types) return atom_names, atom_types, atom_numbs + def load_cells(lines): cell, cells = [], [] for index, line in enumerate(lines): @@ -74,18 +78,20 @@ def load_cells(lines): cells = np.array(cells) return cells + # load atom_names, atom_numbs, atom_types, cells def load_param_file(fname, mdname): with open(fname) as dat_file: lines = dat_file.readlines() - atom_names, atom_types, atom_numbs=load_atom(lines) + atom_names, atom_types, atom_numbs = load_atom(lines) with open(mdname) as md_file: lines = md_file.readlines() - cells=load_cells(lines) + cells = load_cells(lines) return atom_names, atom_numbs, atom_types, cells -def load_coords(lines,atom_names,natoms): + +def load_coords(lines, atom_names, natoms): cnt = 0 coord, coords = [], [] for index, line in enumerate(lines): @@ -105,13 +111,15 @@ def load_coords(lines,atom_names,natoms): coords = np.array(coords) return coords + def load_data(mdname, atom_names, natoms): with open(mdname) as md_file: lines = md_file.readlines() - coords=load_coords(lines, atom_names, natoms) + coords = load_coords(lines, atom_names, natoms) steps = [str(i) for i in range(1, coords.shape[0] + 1)] return coords, steps + def to_system_data(fname, mdname): data = {} ( @@ -128,6 +136,7 @@ def to_system_data(fname, mdname): data["orig"] = np.zeros(3) return data, steps + def load_energy(lines): energy = [] for line in lines: @@ -139,7 +148,8 @@ def load_energy(lines): energy = energy_convert * np.array(energy) # Hartree -> eV return energy -def load_force(lines,atom_names,atom_numbs): + +def load_force(lines, atom_names, atom_numbs): cnt = 0 field, fields = [], [] for index, line in enumerate(lines): @@ -159,13 +169,14 @@ def load_force(lines,atom_names,atom_numbs): force = force_convert * np.array(fields) return force + # load energy, force def to_system_label(fname, mdname): atom_names, atom_numbs, atom_types, cells = load_param_file(fname, mdname) with open(mdname) as md_file: lines = md_file.readlines() - energy=load_energy(lines) - force=load_force(lines,atom_names,atom_numbs) + energy = load_energy(lines) + force = load_force(lines, atom_names, atom_numbs) return energy, force @@ -183,4 +194,4 @@ def to_system_label(fname, mdname): # print(cells.shape) # print(coords.shape) # print(len(energy)) - # print(force.shape) \ No newline at end of file + # print(force.shape) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py index 181b6381..930990ee 100644 --- a/dpdata/plugins/openmx.py +++ b/dpdata/plugins/openmx.py @@ -7,12 +7,10 @@ class OPENMXFormat(Format): @Format.post("rot_lower_triangular") def from_system(self, file_name, begin=0, step=1, **kwargs): - fname=f"{file_name}.dat" - mdname=f"{file_name}.md" + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" - data, _ = dpdata.openmx.omx.to_system_data( - fname, mdname - ) + data, _ = dpdata.openmx.omx.to_system_data(fname, mdname) data["coords"] = dpdata.md.pbc.apply_pbc( data["coords"], data["cells"], @@ -21,12 +19,10 @@ def from_system(self, file_name, begin=0, step=1, **kwargs): @Format.post("rot_lower_triangular") def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): - fname=f"{file_name}.dat" - mdname=f"{file_name}.md" + fname = f"{file_name}.dat" + mdname = f"{file_name}.md" - data, cs = dpdata.openmx.omx.to_system_data( - fname, mdname - ) + data, cs = dpdata.openmx.omx.to_system_data(fname, mdname) data["coords"] = dpdata.md.pbc.apply_pbc( data["coords"], data["cells"], diff --git a/tests/test_openmx.py b/tests/test_openmx.py index f2815b14..5d4de3da 100644 --- a/tests/test_openmx.py +++ b/tests/test_openmx.py @@ -29,31 +29,34 @@ def test_coord(self): with open("openmx/Methane.md") as md_file: lines = md_file.readlines() lines = lines[-5:] - coords=[] + coords = [] for line in lines: - parts=line.split() + parts = line.split() for_line = [float(parts[1]), float(parts[2]), float(parts[3])] coords.append(for_line) - coords=np.array(coords) - celll=10.0 + coords = np.array(coords) + celll = 10.0 ## Applying PBC ## for ii in range(5): for jj in range(3): if coords[ii][jj] < 0: coords[ii][jj] += celll elif coords[ii][jj] >= celll: - coords[ii][jj] -= celll + coords[ii][jj] -= celll self.assertAlmostEqual( self.system["coords"][-1][ii][jj], coords[ii][jj] ) + class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): self.system = dpdata.System("openmx/Methane", fmt="openmx") + class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx") + if __name__ == "__main__": unittest.main() From b04450a183622ccf7068338da8e7ce9569c33912 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Tue, 5 Dec 2023 22:40:15 +0900 Subject: [PATCH 09/10] Add some documentation --- dpdata/plugins/openmx.py | 41 ++++++++++++++++++++++++++++++++++++++-- 1 file changed, 39 insertions(+), 2 deletions(-) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py index 930990ee..f340857c 100644 --- a/dpdata/plugins/openmx.py +++ b/dpdata/plugins/openmx.py @@ -5,8 +5,31 @@ @Format.register("openmx") class OPENMXFormat(Format): + """Format for the `OpenMX `. + + OpenMX (Open source package for Material eXplorer) is a nano-scale material simulation package based on DFT, norm-conserving pseudopotentials, and pseudo-atomic localized basis functions. + + Note that two output files, System.Name.dat and System.Name.md, are required. + + Use the `openmx/out` keyword argument to supply this format. + """ + @Format.post("rot_lower_triangular") - def from_system(self, file_name, begin=0, step=1, **kwargs): + def from_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ fname = f"{file_name}.dat" mdname = f"{file_name}.md" @@ -18,7 +41,21 @@ def from_system(self, file_name, begin=0, step=1, **kwargs): return data @Format.post("rot_lower_triangular") - def from_labeled_system(self, file_name, begin=0, step=1, **kwargs): + def from_labeled_system(self, file_name: str, **kwargs) -> dict: + """Read from OpenMX output. + + Parameters + ---------- + file_name : str + file name, which is specified by a input file, i.e. System.Name.dat + **kwargs : dict + other parameters + + Returns + ------- + dict + data dict + """ fname = f"{file_name}.dat" mdname = f"{file_name}.md" From 88a32d36a674c1e50335c5c1b4e9e4dd196be941 Mon Sep 17 00:00:00 2001 From: shigetomo Date: Tue, 5 Dec 2023 22:50:16 +0900 Subject: [PATCH 10/10] Change keyword to openmx/out --- dpdata/plugins/openmx.py | 2 +- tests/test_openmx.py | 4 ++-- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/dpdata/plugins/openmx.py b/dpdata/plugins/openmx.py index f340857c..121828c2 100644 --- a/dpdata/plugins/openmx.py +++ b/dpdata/plugins/openmx.py @@ -3,7 +3,7 @@ from dpdata.format import Format -@Format.register("openmx") +@Format.register("openmx/out") class OPENMXFormat(Format): """Format for the `OpenMX `. diff --git a/tests/test_openmx.py b/tests/test_openmx.py index 5d4de3da..90bf3824 100644 --- a/tests/test_openmx.py +++ b/tests/test_openmx.py @@ -50,12 +50,12 @@ def test_coord(self): class TestOPENMXTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): - self.system = dpdata.System("openmx/Methane", fmt="openmx") + self.system = dpdata.System("openmx/Methane", fmt="openmx/out") class TestOPENMXLabeledTraj(unittest.TestCase, TestOPENMXTRAJProps): def setUp(self): - self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx") + self.system = dpdata.LabeledSystem("openmx/Methane", fmt="openmx/out") if __name__ == "__main__":